From 3593159f19f8b87f5a8dc3204410f307e448a7b5 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 5 Dec 2014 21:46:04 +0000
Subject: [PATCH 001/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12816
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 bench/in.chute | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/bench/in.chute b/bench/in.chute
index cf43fd7ff8..9f7c28ada3 100644
--- a/bench/in.chute
+++ b/bench/in.chute
@@ -5,7 +5,7 @@ units		lj
 atom_style	sphere
 boundary	p p fs
 newton		off
-communicate	single vel yes
+comm_modify	vel yes
 
 read_data	data.chute
 
-- 
GitLab


From 473353997b85fafbb3d186a9d2ba8886a71c0107 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 5 Dec 2014 22:00:45 +0000
Subject: [PATCH 002/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12817
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-CUDA/verlet_cuda.cpp | 36 +++++++++++++++++------------------
 1 file changed, 18 insertions(+), 18 deletions(-)

diff --git a/src/USER-CUDA/verlet_cuda.cpp b/src/USER-CUDA/verlet_cuda.cpp
index eba4a0b09c..7d4a0c4114 100644
--- a/src/USER-CUDA/verlet_cuda.cpp
+++ b/src/USER-CUDA/verlet_cuda.cpp
@@ -679,7 +679,7 @@ void VerletCuda::run(int n)
         my_gettime(CLOCK_REALTIME, &starttime);
         timer->stamp();
         comm->forward_comm(1);
-        timer->stamp(Timer::COMM);
+        timer->stamp(TIME_COMM);
         my_gettime(CLOCK_REALTIME, &endtime);
         cuda->shared_data.cuda_timings.comm_forward_total +=
           endtime.tv_sec - starttime.tv_sec + 1.0 * (endtime.tv_nsec - starttime.tv_nsec) / 1000000000;
@@ -699,7 +699,7 @@ void VerletCuda::run(int n)
         //start force calculation asynchronus
         cuda->shared_data.comm.comm_phase = 1;
         force->pair->compute(eflag, vflag);
-        timer->stamp(Timer::PAIR);
+        timer->stamp(TIME_PAIR);
         //CudaWrapper_Sync();
 
         //download comm buffers from GPU, perform MPI communication and upload buffers again
@@ -708,11 +708,11 @@ void VerletCuda::run(int n)
         my_gettime(CLOCK_REALTIME, &endtime);
         cuda->shared_data.cuda_timings.comm_forward_total +=
           endtime.tv_sec - starttime.tv_sec + 1.0 * (endtime.tv_nsec - starttime.tv_nsec) / 1000000000;
-        timer->stamp(Timer::COMM);
+        timer->stamp(TIME_COMM);
 
         //wait for force calculation
         CudaWrapper_Sync();
-        timer->stamp(Timer::PAIR);
+        timer->stamp(TIME_PAIR);
 
         //unpack communication buffers
         my_gettime(CLOCK_REALTIME, &starttime);
@@ -721,7 +721,7 @@ void VerletCuda::run(int n)
         cuda->shared_data.cuda_timings.comm_forward_total +=
           endtime.tv_sec - starttime.tv_sec + 1.0 * (endtime.tv_nsec - starttime.tv_nsec) / 1000000000;
 
-        timer->stamp(Timer::COMM);
+        timer->stamp(TIME_COMM);
         MYDBG(printf("# CUDA VerletCuda::iterate: communicate done\n");)
         cuda->shared_data.cuda_timings.test1 +=
           endtotal.tv_sec - starttotal.tv_sec + 1.0 * (endtotal.tv_nsec - starttotal.tv_nsec) / 1000000000;
@@ -732,7 +732,7 @@ void VerletCuda::run(int n)
         my_gettime(CLOCK_REALTIME, &endtime);
         cuda->shared_data.cuda_timings.comm_forward_total +=
           endtime.tv_sec - starttime.tv_sec + 1.0 * (endtime.tv_nsec - starttime.tv_nsec) / 1000000000;
-        timer->stamp(Timer::COMM);
+        timer->stamp(TIME_COMM);
         MYDBG(printf("# CUDA VerletCuda::iterate: communicate done\n");)
       }
     } else {
@@ -822,7 +822,7 @@ void VerletCuda::run(int n)
       cuda->shared_data.buffer_new = 2;
 
       MYDBG(printf("# CUDA VerletCuda::iterate: neighbor build\n");)
-      timer->stamp(Timer::COMM);
+      timer->stamp(TIME_COMM);
       my_gettime(CLOCK_REALTIME, &endtime);
       cuda->shared_data.cuda_timings.test2 +=
         endtime.tv_sec - starttime.tv_sec + 1.0 * (endtime.tv_nsec - starttime.tv_nsec) / 1000000000;
@@ -830,7 +830,7 @@ void VerletCuda::run(int n)
       //rebuild neighbor list
       test_atom(testatom, "Pre Neighbor");
       neighbor->build(0);
-      timer->stamp(Timer::NEIGH);
+      timer->stamp(TIME_NEIGHBOR);
       MYDBG(printf("# CUDA VerletCuda::iterate: neighbor done\n");)
       //if bonded interactions are used (in this case collect_forces_later is true), transfer data which only changes upon exchange/border routines from GPU to CPU
       if(cuda->shared_data.pair.collect_forces_later) {
@@ -917,7 +917,7 @@ void VerletCuda::run(int n)
       if(not cuda->shared_data.pair.collect_forces_later)
         CudaWrapper_Sync();
 
-      timer->stamp(Timer::PAIR);
+      timer->stamp(TIME_PAIR);
     }
 
     //calculate bonded interactions
@@ -927,11 +927,11 @@ void VerletCuda::run(int n)
       if(n_pre_force == 0) Verlet::force_clear();
       else  cuda->cu_f->downloadAsync(2);
 
-      timer->stamp(Timer::PAIR);
+      timer->stamp(TIME_PAIR);
 
       if(neighbor->lastcall == update->ntimestep) {
         neighbor->build_topology();
-        timer->stamp(Timer::NEIGH);
+        timer->stamp(TIME_NEIGHBOR);
       }
 
       test_atom(testatom, "pre bond force");
@@ -944,7 +944,7 @@ void VerletCuda::run(int n)
 
       if(force->improper) force->improper->compute(eflag, vflag);
 
-      timer->stamp(Timer::BOND);
+      timer->stamp(TIME_BOND);
     }
 
     //collect forces in case pair force and bonded interactions were overlapped, and either no KSPACE or a GPU KSPACE style is used
@@ -969,7 +969,7 @@ void VerletCuda::run(int n)
 
       if(vflag) cuda->cu_virial->download();
 
-      timer->stamp(Timer::PAIR);
+      timer->stamp(TIME_PAIR);
 
       my_gettime(CLOCK_REALTIME, &endtime);
       cuda->shared_data.cuda_timings.pair_force_collection +=
@@ -987,7 +987,7 @@ void VerletCuda::run(int n)
         if(n_pre_force == 0) Verlet::force_clear();
         else  cuda->cu_f->downloadAsync(2);
 
-        timer->stamp(Timer::PAIR);
+        timer->stamp(TIME_PAIR);
       }
 
       force->kspace->compute(eflag, vflag);
@@ -995,7 +995,7 @@ void VerletCuda::run(int n)
       if((not cuda->shared_data.pppm.cudable_force) && (not cuda->shared_data.pair.collect_forces_later))
         cuda->uploadAll();
 
-      timer->stamp(Timer::KSPACE);
+      timer->stamp(TIME_KSPACE);
     }
 
     //collect forces in case pair forces and kspace was overlaped
@@ -1018,7 +1018,7 @@ void VerletCuda::run(int n)
 
       if(vflag) cuda->cu_virial->download();
 
-      timer->stamp(Timer::PAIR);
+      timer->stamp(TIME_PAIR);
 
       my_gettime(CLOCK_REALTIME, &endtime);
       cuda->shared_data.cuda_timings.pair_force_collection +=
@@ -1028,7 +1028,7 @@ void VerletCuda::run(int n)
     //send forces on ghost atoms back to other GPU: THIS SHOULD NEVER HAPPEN
     if(force->newton) {
       comm->reverse_comm();
-      timer->stamp(Timer::COMM);
+      timer->stamp(TIME_COMM);
     }
 
     test_atom(testatom, "post force");
@@ -1054,7 +1054,7 @@ void VerletCuda::run(int n)
 
       timer->stamp();
       output->write(ntimestep);
-      timer->stamp(Timer::OUTPUT);
+      timer->stamp(TIME_OUTPUT);
     }
 
 
-- 
GitLab


From 2f2f9abcd2d9ae4be0446a8ce71f4aba3ef709c9 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 5 Dec 2014 22:05:01 +0000
Subject: [PATCH 003/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12818
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/fix_gle.html | 16 +++++++++++++++-
 doc/fix_gle.txt  | 16 +++++++++++++++-
 2 files changed, 30 insertions(+), 2 deletions(-)

diff --git a/doc/fix_gle.html b/doc/fix_gle.html
index e82902a973..5ae0c8783d 100644
--- a/doc/fix_gle.html
+++ b/doc/fix_gle.html
@@ -50,7 +50,8 @@ vibrational modes in the system to inexpensive (approximate)
 modelling of nuclear quantum effects. Contrary to 
 <A HREF = "fix_langevin.html">fix langevin</A>, this fix performs both 
 thermostatting and evolution of the Hamiltonian equations of motion, so it 
-does not need to be used together with <A HREF = "fix_nve.html">fix nve</A>.
+should not be used together with <A HREF = "fix_nve.html">fix nve</A> -- at least not 
+on the same atom groups. 
 </P>
 <P>Each degree of freedom in the thermostatted group is supplemented
 with Ns additional degrees of freedom s, and the equations of motion
@@ -93,6 +94,14 @@ generate its own unique seed and its own stream of random numbers.
 Thus the dynamics of the system will not be identical on two runs on
 different numbers of processors. 
 </P>
+<P>Note also that the Generalized Langevin Dynamics scheme that is 
+implemented by the <A HREF = "fix_gld.html">fix gld</A> scheme is closely related
+to the present one. In fact, it should be always possible to cast the
+Prony series form of the memory kernel used by GLD into an appropriate
+input matrix for <A HREF = "fix_gle.html">fix_gle</A>. While the GLE scheme is more
+general, the form used by <A HREF = "fix_gld.html">fix gld</A> can be more directly
+related to the representation of an implicit solvent environment. 
+</P>
 <P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
 </P>
 <P>The instantaneous values of the extended variables are written to
@@ -127,6 +136,11 @@ with rigid bodies, SHAKE or RATTLE. It is expected that all the
 thermostatted degrees of freedom are fully flexible, and the sampled
 ensemble will not be correct otherwise.
 </P>
+<P>In order to perform constant-pressure simulations please use 
+<A HREF = "fix_press_berendsen.html">fix press/berendsen</A>, rather than 
+<A HREF = "fix_npt.html">fix_npt</A>, to avoid duplicate integration of the
+equations of motion. 
+</P>
 <P>This fix is part of the USER-MISC package.  It is only enabled if LAMMPS
 was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
 LAMMPS</A> section for more info.
diff --git a/doc/fix_gle.txt b/doc/fix_gle.txt
index 08ff64777c..8ce2a2b6fd 100644
--- a/doc/fix_gle.txt
+++ b/doc/fix_gle.txt
@@ -40,7 +40,8 @@ vibrational modes in the system to inexpensive (approximate)
 modelling of nuclear quantum effects. Contrary to 
 "fix langevin"_fix_langevin.html, this fix performs both 
 thermostatting and evolution of the Hamiltonian equations of motion, so it 
-does not need to be used together with "fix nve"_fix_nve.html.
+should not be used together with "fix nve"_fix_nve.html -- at least not 
+on the same atom groups. 
 
 Each degree of freedom in the thermostatted group is supplemented
 with Ns additional degrees of freedom s, and the equations of motion
@@ -83,6 +84,14 @@ generate its own unique seed and its own stream of random numbers.
 Thus the dynamics of the system will not be identical on two runs on
 different numbers of processors. 
 
+Note also that the Generalized Langevin Dynamics scheme that is 
+implemented by the "fix gld"_fix_gld.html scheme is closely related
+to the present one. In fact, it should be always possible to cast the
+Prony series form of the memory kernel used by GLD into an appropriate
+input matrix for "fix_gle"_fix_gle.html. While the GLE scheme is more
+general, the form used by "fix gld"_fix_gld.html can be more directly
+related to the representation of an implicit solvent environment. 
+
 [Restart, fix_modify, output, run start/stop, minimize info:]
 
 The instantaneous values of the extended variables are written to
@@ -117,6 +126,11 @@ with rigid bodies, SHAKE or RATTLE. It is expected that all the
 thermostatted degrees of freedom are fully flexible, and the sampled
 ensemble will not be correct otherwise.
 
+In order to perform constant-pressure simulations please use 
+"fix press/berendsen"_fix_press_berendsen.html, rather than 
+"fix_npt"_fix_npt.html, to avoid duplicate integration of the
+equations of motion. 
+
 This fix is part of the USER-MISC package.  It is only enabled if LAMMPS
 was built with that package.  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info.
-- 
GitLab


From ced125c2b4e73e5bcc03b870d4091b623e36a95b Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 5 Dec 2014 22:05:02 +0000
Subject: [PATCH 004/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12819
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-MISC/fix_gle.cpp |  8 +++++++-
 src/USER-MISC/fix_ipi.cpp | 14 ++++++--------
 2 files changed, 13 insertions(+), 9 deletions(-)

diff --git a/src/USER-MISC/fix_gle.cpp b/src/USER-MISC/fix_gle.cpp
index 5f28dea37b..95f868f95f 100644
--- a/src/USER-MISC/fix_gle.cpp
+++ b/src/USER-MISC/fix_gle.cpp
@@ -82,7 +82,13 @@ void StabCholesky(int n, const double* MMt, double* M)
         for (k=0; k<i; ++k) D[i]-=L[midx(n,i,k)]*L[midx(n,i,k)]*D[k];
     }
 
-    for(i=0; i<n; ++i) D[i]=(D[i]>0.?sqrt(D[i]):0.);
+    for(i=0; i<n; ++i) 
+    {
+#ifdef GLE_DEBUG		
+		if (D[i]<0) fprintf(stderr,"GLE Cholesky: Negative diagonal term %le, has been set to zero.\n", D[i]);			
+#endif		
+		D[i]=(D[i]>0.?sqrt(D[i]):0.);
+	}
 
     for(i=0; i<n; ++i) for (j=0; j<n; j++) M[midx(n,i,j)]=L[midx(n,i,j)]*D[j];
 }
diff --git a/src/USER-MISC/fix_ipi.cpp b/src/USER-MISC/fix_ipi.cpp
index 02cfcd9abb..58251a814e 100644
--- a/src/USER-MISC/fix_ipi.cpp
+++ b/src/USER-MISC/fix_ipi.cpp
@@ -319,12 +319,12 @@ void FixIPI::initial_integrate(int vflag)
   double *boxlo = domain->boxlo;
   double posconv;
   posconv=0.52917721*force->angstrom;
-  boxlo[0] = 0;
-  boxlo[1] = 0;
-  boxlo[2] = 0;
-  boxhi[0] = cellh[0]*posconv;
-  boxhi[1] = cellh[4]*posconv;
-  boxhi[2] = cellh[8]*posconv;
+  boxlo[0] = -0.5*cellh[0]*posconv;
+  boxlo[1] = -0.5*cellh[4]*posconv;
+  boxlo[2] = -0.5*cellh[8]*posconv;
+  boxhi[0] = -boxlo[0];
+  boxhi[1] = -boxlo[1];
+  boxhi[2] = -boxlo[2];
   domain->xy = cellh[1]*posconv;
   domain->xz = cellh[2]*posconv;
   domain->yz = cellh[5]*posconv;
@@ -421,7 +421,6 @@ void FixIPI::final_integrate()
       error->one(FLERR, "Got EXIT message from i-PI. Now leaving!");
 
     if (strcmp(header,"GETFORCE    ") == 0 )  {
-
       writebuffer(ipisock,"FORCEREADY  ",MSGLEN, error);
       writebuffer(ipisock,(char*) &pot,8, error);
       writebuffer(ipisock,(char*) &nat,4, error);
@@ -432,7 +431,6 @@ void FixIPI::final_integrate()
     }
     else
       error->one(FLERR, "Wrapper did not ask for forces, I will now die!");
-
   }
 
   hasdata=0;
-- 
GitLab


From 792d174d10e83bd46f2aaee6084978b2e04f2c16 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 9 Dec 2014 19:37:05 +0000
Subject: [PATCH 005/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12820
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/compute.cpp               | 5 +++++
 src/compute_atom_molecule.cpp | 9 ++++-----
 src/fix_gravity.cpp           | 1 +
 3 files changed, 10 insertions(+), 5 deletions(-)

diff --git a/src/compute.cpp b/src/compute.cpp
index 5f41cbf837..f3b24f7bbc 100644
--- a/src/compute.cpp
+++ b/src/compute.cpp
@@ -93,6 +93,11 @@ Compute::Compute(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 
   datamask = ALL_MASK;
   datamask_ext = ALL_MASK;
+
+  // force init to zero in case these are used as logicals
+
+  vector = vector_atom = vector_local = NULL;
+  array = array_atom = array_local = NULL;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/compute_atom_molecule.cpp b/src/compute_atom_molecule.cpp
index 4442a72255..8b0d413c23 100644
--- a/src/compute_atom_molecule.cpp
+++ b/src/compute_atom_molecule.cpp
@@ -106,7 +106,7 @@ ComputeAtomMolecule(LAMMPS *lmp, int narg, char **arg) :
       int ifix = modify->find_fix(ids[i]);
       if (ifix < 0)
         error->all(FLERR,"Fix ID for compute atom/molecule does not exist");
-      if (modify->fix[ifix]->peratom_flag)
+      if (modify->fix[ifix]->peratom_flag == 0)
         error->all(FLERR,"Compute atom/molecule fix does not "
                    "calculate per-atom values");
       if (argindex[i] == 0 &&
@@ -299,9 +299,8 @@ void ComputeAtomMolecule::compute_one(int m)
       peratom = compute->vector_atom;
       nstride = 1;
     } else {
-      if (compute->array_atom) peratom = &compute->array_atom[0][aidx-1];
-      else peratom = NULL;
-      nstride = compute->size_array_cols;
+      peratom = &compute->array_atom[0][aidx-1];
+      nstride = compute->size_peratom_cols;
     }
 
   // access fix fields, check if fix frequency is a match
@@ -317,7 +316,7 @@ void ComputeAtomMolecule::compute_one(int m)
       nstride = 1;
     } else {
       peratom = &fix->array_atom[0][aidx-1];
-      nstride = fix->size_array_cols;
+      nstride = fix->size_peratom_cols;
     }
 
   // evaluate atom-style variable
diff --git a/src/fix_gravity.cpp b/src/fix_gravity.cpp
index 24bc7b4b3c..2e9d6e40f4 100644
--- a/src/fix_gravity.cpp
+++ b/src/fix_gravity.cpp
@@ -41,6 +41,7 @@ FixGravity::FixGravity(LAMMPS *lmp, int narg, char **arg) :
 {
   if (narg < 5) error->all(FLERR,"Illegal fix gravity command");
 
+  dynamic_group_allow = 1;
   scalar_flag = 1;
   global_freq = 1;
   extscalar = 1;
-- 
GitLab


From 793ab9aa55a52b29ca5e90f43c625850513a0ce4 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 9 Dec 2014 19:42:52 +0000
Subject: [PATCH 006/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12821
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/pair_modify.html | 8 ++++++++
 doc/pair_modify.txt  | 8 ++++++++
 2 files changed, 16 insertions(+)

diff --git a/doc/pair_modify.html b/doc/pair_modify.html
index a5aa4a2025..91dc591f5b 100644
--- a/doc/pair_modify.html
+++ b/doc/pair_modify.html
@@ -162,6 +162,14 @@ checking the rdf.  The rdf is not exactly unity beyond the cutoff for
 each pair of interaction types, so the tail correction is necessarily
 an approximation. 
 
+<P>The tail corrections are computed at the beginning of each simulation
+run.  If the number of atoms changes during the run, e.g. due to atoms
+leaving the simulation domain, or use of the <A HREF = "fix_gcmc.html">fix gcmc</A>
+command, then the corrections are not updates to relect the changed
+atom count.  If this is a large effect in your simulation, you should
+break the long run into several short runs, so that the correction
+factors are re-computed multiple times.
+</P>
 <LI>Thermophysical properties obtained from calculations with this option
 enabled will not be thermodynamically consistent with the truncated
 force-field that was used.  In other words, atoms do not feel any LJ
diff --git a/doc/pair_modify.txt b/doc/pair_modify.txt
index af00c3a593..b2844fc938 100644
--- a/doc/pair_modify.txt
+++ b/doc/pair_modify.txt
@@ -156,6 +156,14 @@ checking the rdf.  The rdf is not exactly unity beyond the cutoff for
 each pair of interaction types, so the tail correction is necessarily
 an approximation. :l
 
+The tail corrections are computed at the beginning of each simulation
+run.  If the number of atoms changes during the run, e.g. due to atoms
+leaving the simulation domain, or use of the "fix gcmc"_fix_gcmc.html
+command, then the corrections are not updates to relect the changed
+atom count.  If this is a large effect in your simulation, you should
+break the long run into several short runs, so that the correction
+factors are re-computed multiple times.
+
 Thermophysical properties obtained from calculations with this option
 enabled will not be thermodynamically consistent with the truncated
 force-field that was used.  In other words, atoms do not feel any LJ
-- 
GitLab


From 6e61c2a738c2b5f7945e624e725aca173c705a35 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 9 Dec 2014 19:42:56 +0000
Subject: [PATCH 007/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12822
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp
index f9d7a7f17d..4b819836ee 100644
--- a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp
+++ b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp
@@ -714,11 +714,14 @@ void ThreadsExec::finalize()
 
 namespace Kokkos {
 
+// you cannot dereference a NULL pointer!
+#if 0
 Threads & Threads::instance(int)
 {
   static Threads * const t = 0 ;
   return *t ;
 }
+#endif
 
 int Threads::thread_pool_size( int depth )
 {
-- 
GitLab


From 8fcc7570da71c35f3f1d98215ebe3a9f4f107019 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 9 Dec 2014 19:43:04 +0000
Subject: [PATCH 008/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12823
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index f8c67d896d..2d811a0e11 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "26 Nov 2014"
+#define LAMMPS_VERSION "9 Dec 2014"
-- 
GitLab


From bfb56a8918cb5690c5651aed62d5176544bd930a Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 9 Dec 2014 19:43:05 +0000
Subject: [PATCH 009/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12824
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index d997dee571..9f6167b913 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="26 Nov 2014 version">
+<META NAME="docnumber" CONTENT="9 Dec 2014 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>26 Nov 2014 version 
+<CENTER><H4>9 Dec 2014 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index 3c01cfb832..82c1e2f574 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="26 Nov 2014 version">
+<META NAME="docnumber" CONTENT="9 Dec 2014 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-26 Nov 2014 version :c,h4
+9 Dec 2014 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From 11d54badb44d24592ace7c0538b87151c40fb1ff Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 12 Dec 2014 00:20:06 +0000
Subject: [PATCH 010/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12826
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/dihedral_opls.html | 4 +++-
 doc/dihedral_opls.txt  | 4 +++-
 2 files changed, 6 insertions(+), 2 deletions(-)

diff --git a/doc/dihedral_opls.html b/doc/dihedral_opls.html
index 0d820e649d..672ceacdfe 100644
--- a/doc/dihedral_opls.html
+++ b/doc/dihedral_opls.html
@@ -20,7 +20,9 @@
 <P><B>Examples:</B>
 </P>
 <PRE>dihedral_style opls
-dihedral_coeff 1 90.0 90.0 90.0 70.0 
+dihedral_coeff 1 1.740 -0.157 0.279 0.00   # CT-CT-CT-CT
+dihedral_coeff 2 0.000 0.000 0.366 0.000   # CT-CT-CT-HC
+dihedral_coeff 3 0.000 0.000 0.318 0.000   # HC-CT-CT-HC 
 </PRE>
 <P><B>Description:</B>
 </P>
diff --git a/doc/dihedral_opls.txt b/doc/dihedral_opls.txt
index a507c0289c..aa8546685e 100644
--- a/doc/dihedral_opls.txt
+++ b/doc/dihedral_opls.txt
@@ -16,7 +16,9 @@ dihedral_style opls :pre
 [Examples:]
 
 dihedral_style opls
-dihedral_coeff 1 90.0 90.0 90.0 70.0 :pre
+dihedral_coeff 1 1.740 -0.157 0.279 0.00   # CT-CT-CT-CT
+dihedral_coeff 2 0.000 0.000 0.366 0.000   # CT-CT-CT-HC
+dihedral_coeff 3 0.000 0.000 0.318 0.000   # HC-CT-CT-HC :pre
 
 [Description:]
 
-- 
GitLab


From 1af7b06052fdbf30ac4402716a887d11d27b1f0b Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 12 Dec 2014 00:20:19 +0000
Subject: [PATCH 011/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12827
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/atom.cpp          |  2 +-
 src/atom_vec_body.cpp |  2 +-
 src/domain.cpp        |  4 ++--
 src/force.cpp         | 12 ++++++------
 src/modify.cpp        |  4 ++--
 src/output.cpp        |  2 +-
 src/read_dump.cpp     |  2 +-
 src/write_dump.cpp    |  2 +-
 8 files changed, 15 insertions(+), 15 deletions(-)

diff --git a/src/atom.cpp b/src/atom.cpp
index 9d494b35db..42304c2b77 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -438,7 +438,7 @@ AtomVec *Atom::new_avec(const char *style, int trysuffix, int &sflag)
 #include "style_atom.h"
 #undef ATOM_CLASS
 
-  else error->all(FLERR,"Invalid atom style");
+  else error->all(FLERR,"Unknown atom style");
   return NULL;
 }
 
diff --git a/src/atom_vec_body.cpp b/src/atom_vec_body.cpp
index d407d5e8c8..efe6bd1200 100644
--- a/src/atom_vec_body.cpp
+++ b/src/atom_vec_body.cpp
@@ -92,7 +92,7 @@ void AtomVecBody::process_args(int narg, char **arg)
 #undef BodyStyle
 #undef BODY_CLASS
 
-  else error->all(FLERR,"Invalid body style");
+  else error->all(FLERR,"Unknown body style");
 
   bptr->avec = this;
   icp = bptr->icp;
diff --git a/src/domain.cpp b/src/domain.cpp
index 378a25264f..7df81f7e61 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -1424,7 +1424,7 @@ void Domain::add_region(int narg, char **arg)
 
   // create the Region
 
-  if (strcmp(arg[1],"none") == 0) error->all(FLERR,"Invalid region style");
+  if (strcmp(arg[1],"none") == 0) error->all(FLERR,"Unknown region style");
 
 #define REGION_CLASS
 #define RegionStyle(key,Class) \
@@ -1433,7 +1433,7 @@ void Domain::add_region(int narg, char **arg)
 #include "style_region.h"
 #undef REGION_CLASS
 
-  else error->all(FLERR,"Invalid region style");
+  else error->all(FLERR,"Unknown region style");
 
   // initialize any region variables via init()
   // in case region is used between runs, e.g. to print a variable
diff --git a/src/force.cpp b/src/force.cpp
index dc0b1bad60..71eb0add9d 100644
--- a/src/force.cpp
+++ b/src/force.cpp
@@ -173,7 +173,7 @@ Pair *Force::new_pair(const char *style, int trysuffix, int &sflag)
     return pair_creator(lmp);
   }
 
-  error->all(FLERR,"Invalid pair style");
+  error->all(FLERR,"Unknown pair style");
   return NULL;
 }
 
@@ -288,7 +288,7 @@ Bond *Force::new_bond(const char *style, int trysuffix, int &sflag)
 #include "style_bond.h"
 #undef BOND_CLASS
 
-  else error->all(FLERR,"Invalid bond style");
+  else error->all(FLERR,"Unknown bond style");
   return NULL;
 }
 
@@ -368,7 +368,7 @@ Angle *Force::new_angle(const char *style, int trysuffix, int &sflag)
 #include "style_angle.h"
 #undef ANGLE_CLASS
 
-  else error->all(FLERR,"Invalid angle style");
+  else error->all(FLERR,"Unknown angle style");
   return NULL;
 }
 
@@ -434,7 +434,7 @@ Dihedral *Force::new_dihedral(const char *style, int trysuffix, int &sflag)
 #undef DihedralStyle
 #undef DIHEDRAL_CLASS
 
-  else error->all(FLERR,"Invalid dihedral style");
+  else error->all(FLERR,"Unknown dihedral style");
   return NULL;
 }
 
@@ -499,7 +499,7 @@ Improper *Force::new_improper(const char *style, int trysuffix, int &sflag)
 #include "style_improper.h"
 #undef IMPROPER_CLASS
 
-  else error->all(FLERR,"Invalid improper style");
+  else error->all(FLERR,"Unknown improper style");
   return NULL;
 }
 
@@ -583,7 +583,7 @@ KSpace *Force::new_kspace(int narg, char **arg, int trysuffix, int &sflag)
 #include "style_kspace.h"
 #undef KSPACE_CLASS
 
-  else error->all(FLERR,"Invalid kspace style");
+  else error->all(FLERR,"Unknown kspace style");
   return NULL;
 }
 
diff --git a/src/modify.cpp b/src/modify.cpp
index 865ff48e42..1562cac48b 100644
--- a/src/modify.cpp
+++ b/src/modify.cpp
@@ -759,7 +759,7 @@ void Modify::add_fix(int narg, char **arg, int trysuffix)
     fix[ifix] = fix_creator(lmp,narg,arg);
   }
 
-  if (fix[ifix] == NULL) error->all(FLERR,"Invalid fix style");
+  if (fix[ifix] == NULL) error->all(FLERR,"Unknown fix style");
 
   // check if Fix is in restart_global list
   // if yes, pass state info to the Fix so it can reset itself
@@ -930,7 +930,7 @@ void Modify::add_compute(int narg, char **arg, int trysuffix)
     compute[ncompute] = compute_creator(lmp,narg,arg);
   }
 
-  if (compute[ncompute] == NULL) error->all(FLERR,"Invalid compute style");
+  if (compute[ncompute] == NULL) error->all(FLERR,"Unknown compute style");
 
   ncompute++;
 }
diff --git a/src/output.cpp b/src/output.cpp
index 6a9223604e..ce561e3489 100644
--- a/src/output.cpp
+++ b/src/output.cpp
@@ -571,7 +571,7 @@ void Output::add_dump(int narg, char **arg)
 #include "style_dump.h"
 #undef DUMP_CLASS
 
-  else error->all(FLERR,"Invalid dump style");
+  else error->all(FLERR,"Unknown dump style");
 
   every_dump[ndump] = force->inumeric(FLERR,arg[3]);
   if (every_dump[ndump] <= 0) error->all(FLERR,"Illegal dump command");
diff --git a/src/read_dump.cpp b/src/read_dump.cpp
index bbe1b4cd71..14b208e994 100644
--- a/src/read_dump.cpp
+++ b/src/read_dump.cpp
@@ -199,7 +199,7 @@ void ReadDump::setup_reader(int narg, char **arg)
 
   // unrecognized style
 
-  else error->all(FLERR,"Invalid dump reader style");
+  else error->all(FLERR,"Unknown dump reader style");
 
   // pass any arguments to reader
 
diff --git a/src/write_dump.cpp b/src/write_dump.cpp
index c9b6db53ac..e4810cea12 100644
--- a/src/write_dump.cpp
+++ b/src/write_dump.cpp
@@ -62,7 +62,7 @@ void WriteDump::command(int narg, char **arg)
 #include "style_dump.h"
 #undef DUMP_CLASS
 
-  else error->all(FLERR,"Invalid dump style");
+  else error->all(FLERR,"Unknown dump style");
 
   if (modindex < narg) dump->modify_params(narg-modindex-1,&arg[modindex+1]);
 
-- 
GitLab


From d30ce3fe1fbc174838778a22e6d75524b43417b5 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Sat, 13 Dec 2014 00:42:32 +0000
Subject: [PATCH 012/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12828
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/read_data.cpp | 5 +++++
 src/read_dump.cpp | 5 +++++
 src/thermo.cpp    | 5 +++++
 3 files changed, 15 insertions(+)

diff --git a/src/read_data.cpp b/src/read_data.cpp
index ed7acf22ac..7fe63f1cc1 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -11,6 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+// lmptype.h must be first b/c this file uses MAXBIGINT and includes mpi.h
+// due to OpenMPI bug which sets INT64_MAX via its mpi.h
+//   before lmptype.h can set flags to insure it is done correctly
+
+#include "lmptype.h" 
 #include "mpi.h"
 #include "math.h"
 #include "string.h"
diff --git a/src/read_dump.cpp b/src/read_dump.cpp
index 14b208e994..45ff1f81bf 100644
--- a/src/read_dump.cpp
+++ b/src/read_dump.cpp
@@ -15,6 +15,11 @@
    Contributing author: Timothy Sirk (ARL)
 ------------------------------------------------------------------------- */
 
+// lmptype.h must be first b/c this file uses MAXBIGINT and includes mpi.h
+// due to OpenMPI bug which sets INT64_MAX via its mpi.h
+//   before lmptype.h can set flags to insure it is done correctly
+
+#include "lmptype.h" 
 #include "mpi.h"
 #include "string.h"
 #include "stdlib.h"
diff --git a/src/thermo.cpp b/src/thermo.cpp
index 3656300f51..a1a42ed974 100644
--- a/src/thermo.cpp
+++ b/src/thermo.cpp
@@ -11,6 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+// lmptype.h must be first b/c this file uses MAXBIGINT and includes mpi.h
+// due to OpenMPI bug which sets INT64_MAX via its mpi.h
+//   before lmptype.h can set flags to insure it is done correctly
+
+#include "lmptype.h" 
 #include "mpi.h"
 #include "math.h"
 #include "stdlib.h"
-- 
GitLab


From 53d8975ee41af6f8c36b9fd74a26695eef823cc2 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Sat, 13 Dec 2014 00:42:42 +0000
Subject: [PATCH 013/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12829
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/REPLICA/neb.cpp | 5 +++++
 src/REPLICA/prd.cpp | 5 +++++
 src/REPLICA/tad.cpp | 5 +++++
 3 files changed, 15 insertions(+)

diff --git a/src/REPLICA/neb.cpp b/src/REPLICA/neb.cpp
index 17612caae7..4c34013bfa 100644
--- a/src/REPLICA/neb.cpp
+++ b/src/REPLICA/neb.cpp
@@ -11,6 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+// lmptype.h must be first b/c this file uses MAXBIGINT and includes mpi.h
+// due to OpenMPI bug which sets INT64_MAX via its mpi.h
+//   before lmptype.h can set flags to insure it is done correctly
+
+#include "lmptype.h" 
 #include "mpi.h"
 #include "math.h"
 #include "stdlib.h"
diff --git a/src/REPLICA/prd.cpp b/src/REPLICA/prd.cpp
index 950e806aec..4f03981295 100644
--- a/src/REPLICA/prd.cpp
+++ b/src/REPLICA/prd.cpp
@@ -15,6 +15,11 @@
    Contributing author: Mike Brown (SNL)
 ------------------------------------------------------------------------- */
 
+// lmptype.h must be first b/c this file uses MAXBIGINT and includes mpi.h
+// due to OpenMPI bug which sets INT64_MAX via its mpi.h
+//   before lmptype.h can set flags to insure it is done correctly
+
+#include "lmptype.h" 
 #include "mpi.h"
 #include "math.h"
 #include "stdlib.h"
diff --git a/src/REPLICA/tad.cpp b/src/REPLICA/tad.cpp
index eccb8a9499..7c858c754f 100644
--- a/src/REPLICA/tad.cpp
+++ b/src/REPLICA/tad.cpp
@@ -15,6 +15,11 @@
    Contributing author: Aidan Thompson (SNL)
 ------------------------------------------------------------------------- */
 
+// lmptype.h must be first b/c this file uses MAXBIGINT and includes mpi.h
+// due to OpenMPI bug which sets INT64_MAX via its mpi.h
+//   before lmptype.h can set flags to insure it is done correctly
+
+#include "lmptype.h" 
 #include "mpi.h"
 #include "math.h"
 #include "stdlib.h"
-- 
GitLab


From a58e9a481fade52a5413a6635eec12c61ea03f9b Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 15 Dec 2014 15:35:22 +0000
Subject: [PATCH 014/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12830
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/thermo.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/thermo.cpp b/src/thermo.cpp
index a1a42ed974..c4007f9478 100644
--- a/src/thermo.cpp
+++ b/src/thermo.cpp
@@ -915,7 +915,7 @@ void Thermo::parse_fields(char *str)
 
       delete [] id;
 
-    } else error->all(FLERR,"Invalid keyword in thermo_style custom command");
+    } else error->all(FLERR,"Unknown keyword in thermo_style custom command");
 
     word = strtok(NULL," \0");
   }
-- 
GitLab


From fad2b8a0733d0bd0db787e7058530a7555d8b0a9 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 15 Dec 2014 18:31:18 +0000
Subject: [PATCH 015/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12831
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/fix_gcmc.html | 15 +++++++++------
 doc/fix_gcmc.txt  | 15 +++++++++------
 2 files changed, 18 insertions(+), 12 deletions(-)

diff --git a/doc/fix_gcmc.html b/doc/fix_gcmc.html
index 5800e4452e..bb80bb0fef 100644
--- a/doc/fix_gcmc.html
+++ b/doc/fix_gcmc.html
@@ -83,12 +83,15 @@ translations are attempted 100% of the time. For MC exchanges of either
 molecular or atomic gasses, deletions and insertions are each attempted
 with 50% probability.
 </P>
-<P>If inserted particles are individual atoms, they are assigned the
-specified atom type.  If they are molecules, the type of each atom in
-the inserted molecule is specified in the file read by the
-<A HREF = "molecule.html">molecule</A> command, and those values are added to the
-specified atom type.  E.g. if <I>type</I> = 2, and the file specifies atom
-types 1,2,3, then the inserted molecule will have atom types 3,4,5.
+<P>All inserted particles are assigned to two groups: the default group
+"all" and the group specified in the fix gcmc command (which can also
+be "all").  If inserted particles are individual atoms, they are
+assigned the specified atom type.  If they are molecules, the type of
+each atom in the inserted molecule is specified in the file read by
+the <A HREF = "molecule.html">molecule</A> command, and those values are added to
+the specified atom type.  E.g. if <I>type</I> = 2, and the file specifies
+atom types 1,2,3, then the inserted molecule will have atom types
+3,4,5.
 </P>
 <P>This fix cannot be used to perform MC insertions of gas atoms or
 molecules other than the exchanged type, but MC deletions, translations,
diff --git a/doc/fix_gcmc.txt b/doc/fix_gcmc.txt
index 43b99034d1..7a0c4a54af 100644
--- a/doc/fix_gcmc.txt
+++ b/doc/fix_gcmc.txt
@@ -67,12 +67,15 @@ translations are attempted 100% of the time. For MC exchanges of either
 molecular or atomic gasses, deletions and insertions are each attempted
 with 50% probability.
 
-If inserted particles are individual atoms, they are assigned the
-specified atom type.  If they are molecules, the type of each atom in
-the inserted molecule is specified in the file read by the
-"molecule"_molecule.html command, and those values are added to the
-specified atom type.  E.g. if {type} = 2, and the file specifies atom
-types 1,2,3, then the inserted molecule will have atom types 3,4,5.
+All inserted particles are assigned to two groups: the default group
+"all" and the group specified in the fix gcmc command (which can also
+be "all").  If inserted particles are individual atoms, they are
+assigned the specified atom type.  If they are molecules, the type of
+each atom in the inserted molecule is specified in the file read by
+the "molecule"_molecule.html command, and those values are added to
+the specified atom type.  E.g. if {type} = 2, and the file specifies
+atom types 1,2,3, then the inserted molecule will have atom types
+3,4,5.
 
 This fix cannot be used to perform MC insertions of gas atoms or
 molecules other than the exchanged type, but MC deletions, translations,
-- 
GitLab


From 4ad3d5215226871e7782f796a8c384325ebef948 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 17 Dec 2014 15:51:50 +0000
Subject: [PATCH 016/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12832
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/variable.html | 6 +++++-
 doc/variable.txt  | 6 +++++-
 2 files changed, 10 insertions(+), 2 deletions(-)

diff --git a/doc/variable.html b/doc/variable.html
index 666b971dd9..edd0202610 100644
--- a/doc/variable.html
+++ b/doc/variable.html
@@ -721,7 +721,7 @@ operates.
 
 <H4>Atom Values and Vectors 
 </H4>
-<P>Atom values take an integer argument I from 1 to N, where I is the an
+<P>Atom values take an integer argument I from 1 to N, where I is the
 atom-ID, e.g. x[243], which means use the x coordinate of the atom
 with ID = 243.  Or they can take a variable name, specified as v_name,
 where name is the name of the variable, like x[v_myIndex].  The
@@ -733,6 +733,10 @@ the argument between the brackets, e.g. x[243+10] or
 x[v_myIndex+1] are not allowed.  To do this a single variable can be
 defined that contains the needed formula.
 </P>
+<P>Note that the 0 < atom-ID <= N, where N is the largest atom ID
+in the system.  If an ID is specified for an atom that does not
+currently exist, then the generated value is 0.0.
+</P>
 <P>Atom vectors generate one value per atom, so that a reference like
 "vx" means the x-component of each atom's velocity will be used when
 evaluating the variable.
diff --git a/doc/variable.txt b/doc/variable.txt
index 868c0d70b3..6909908003 100644
--- a/doc/variable.txt
+++ b/doc/variable.txt
@@ -721,7 +721,7 @@ operates.
 
 Atom Values and Vectors :h4
 
-Atom values take an integer argument I from 1 to N, where I is the an
+Atom values take an integer argument I from 1 to N, where I is the
 atom-ID, e.g. x\[243\], which means use the x coordinate of the atom
 with ID = 243.  Or they can take a variable name, specified as v_name,
 where name is the name of the variable, like x\[v_myIndex\].  The
@@ -733,6 +733,10 @@ the argument between the brackets, e.g. x\[243+10\] or
 x\[v_myIndex+1\] are not allowed.  To do this a single variable can be
 defined that contains the needed formula.
 
+Note that the 0 < atom-ID <= N, where N is the largest atom ID
+in the system.  If an ID is specified for an atom that does not
+currently exist, then the generated value is 0.0.
+
 Atom vectors generate one value per atom, so that a reference like
 "vx" means the x-component of each atom's velocity will be used when
 evaluating the variable.
-- 
GitLab


From 3337a367c06aac116c771ca3e85e01199b931d55 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 17 Dec 2014 16:07:34 +0000
Subject: [PATCH 017/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12833
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/pair_dpd.cpp |  3 ++-
 src/thermo.cpp   |  6 ++++--
 src/variable.cpp | 48 ++++++++++++++++++++++++++++++------------------
 src/variable.h   |  4 ++--
 4 files changed, 38 insertions(+), 23 deletions(-)

diff --git a/src/pair_dpd.cpp b/src/pair_dpd.cpp
index 875c5575be..c4da8efbe7 100644
--- a/src/pair_dpd.cpp
+++ b/src/pair_dpd.cpp
@@ -214,7 +214,8 @@ void PairDPD::settings(int narg, char **arg)
 
 void PairDPD::coeff(int narg, char **arg)
 {
-  if (narg < 4 || narg > 5) error->all(FLERR,"Incorrect args for pair coefficients");
+  if (narg < 4 || narg > 5) 
+    error->all(FLERR,"Incorrect args for pair coefficients");
   if (!allocated) allocate();
 
   int ilo,ihi,jlo,jhi;
diff --git a/src/thermo.cpp b/src/thermo.cpp
index c4007f9478..a3d14af479 100644
--- a/src/thermo.cpp
+++ b/src/thermo.cpp
@@ -842,10 +842,12 @@ void Thermo::parse_fields(char *str)
       if (ptr == NULL) argindex1[nfield] = 0;
       else {
         *ptr = '\0';
-        argindex1[nfield] = input->variable->int_between_brackets(ptr,0);
+        argindex1[nfield] = 
+          (int) input->variable->int_between_brackets(ptr,0);
         ptr++;
         if (*ptr == '[') {
-          argindex2[nfield] = input->variable->int_between_brackets(ptr,0);
+          argindex2[nfield] = 
+            (int) input->variable->int_between_brackets(ptr,0);
           ptr++;
         } else argindex2[nfield] = 0;
       }
diff --git a/src/variable.cpp b/src/variable.cpp
index 551acabd1f..c86135a11b 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -1024,9 +1024,10 @@ double Variable::evaluate(char *str, Tree **tree)
         // parse zero or one or two trailing brackets
         // point i beyond last bracket
         // nbracket = # of bracket pairs
-        // index1,index2 = int inside each bracket pair
+        // index1,index2 = int inside each bracket pair, possibly an atom ID
 
-        int nbracket,index1,index2;
+        int nbracket;
+        tagint index1,index2;
         if (str[i] != '[') nbracket = 0;
         else {
           nbracket = 1;
@@ -1243,9 +1244,10 @@ double Variable::evaluate(char *str, Tree **tree)
         // parse zero or one or two trailing brackets
         // point i beyond last bracket
         // nbracket = # of bracket pairs
-        // index1,index2 = int inside each bracket pair
+        // index1,index2 = int inside each bracket pair, possibly an atom ID
 
-        int nbracket,index1,index2;
+        int nbracket;
+        tagint index1,index2;
         if (str[i] != '[') nbracket = 0;
         else {
           nbracket = 1;
@@ -1420,9 +1422,10 @@ double Variable::evaluate(char *str, Tree **tree)
         // parse zero or one trailing brackets
         // point i beyond last bracket
         // nbracket = # of bracket pairs
-        // index = int inside bracket
+        // index = int inside bracket, possibly an atom ID
 
-        int nbracket,index;
+        int nbracket;
+        tagint index;
         if (str[i] != '[') nbracket = 0;
         else {
           nbracket = 1;
@@ -1535,7 +1538,7 @@ double Variable::evaluate(char *str, Tree **tree)
                        "Variable evaluation before simulation box is defined");
 
           ptr = &str[i];
-          int id = int_between_brackets(ptr,1);
+          tagint id = int_between_brackets(ptr,1);
           i = ptr-str+1;
 
           peratom2global(0,word,NULL,0,id,
@@ -2597,6 +2600,7 @@ int Variable::find_matching_paren(char *str, int i,char *&contents)
 
 /* ----------------------------------------------------------------------
    find int between brackets and return it
+   return a tagint, since value can be an atom ID
    ptr initially points to left bracket
    return it pointing to right bracket
    error if no right bracket or brackets are empty or index = 0
@@ -2604,9 +2608,10 @@ int Variable::find_matching_paren(char *str, int i,char *&contents)
    if varallow = 1: also allow for v_name, where name is variable name
 ------------------------------------------------------------------------- */
 
-int Variable::int_between_brackets(char *&ptr, int varallow)
+tagint Variable::int_between_brackets(char *&ptr, int varallow)
 {
-  int varflag,index;
+  int varflag;
+  tagint index;
 
   char *start = ++ptr;
 
@@ -2633,7 +2638,7 @@ int Variable::int_between_brackets(char *&ptr, int varallow)
 
   *ptr = '\0';
 
-  // evaluate index as variable or as simple integer via atoi()
+  // evaluate index as floating point variable or as tagint via ATOTAGINT()
 
   if (varflag) {
     char *id = start+2;
@@ -2646,11 +2651,9 @@ int Variable::int_between_brackets(char *&ptr, int varallow)
     char *var = retrieve(id);
     if (var == NULL)
       error->all(FLERR,"Invalid variable evaluation in variable formula");
-    index = static_cast<int> (atof(var));
+    index = static_cast<tagint> (atof(var));
 
-  } else {
-    index = atoi(start);
-  }
+  } else index = ATOTAGINT(start);
 
   *ptr = ']';
 
@@ -3332,7 +3335,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
       ptr1 = strchr(args[0],'[');
       if (ptr1) {
         ptr2 = ptr1;
-        index = int_between_brackets(ptr2,0);
+        index = (int) int_between_brackets(ptr2,0);
         *ptr1 = '\0';
       } else index = 0;
 
@@ -3371,7 +3374,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
       ptr1 = strchr(args[0],'[');
       if (ptr1) {
         ptr2 = ptr1;
-        index = int_between_brackets(ptr2,0);
+        index = (int) int_between_brackets(ptr2,0);
         *ptr1 = '\0';
       } else index = 0;
 
@@ -3594,21 +3597,30 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
    extract a global value from a per-atom quantity in a formula
    flag = 0 -> word is an atom vector
    flag = 1 -> vector is a per-atom compute or fix quantity with nstride
-   id = positive global ID of atom, converted to local index
+   id = global ID of atom, converted to local index
    push result onto tree or arg stack
    customize by adding an atom vector:
      id,mass,type,mol,x,y,z,vx,vy,vz,fx,fy,fz,q
 ------------------------------------------------------------------------- */
 
 void Variable::peratom2global(int flag, char *word,
-                              double *vector, int nstride, int id,
+                              double *vector, int nstride, tagint id,
                               Tree **tree, Tree **treestack, int &ntreestack,
                               double *argstack, int &nargstack)
 {
+  // error check for ID larger than any atom
+  // int_between_brackets() already checked for ID <= 0
+
   if (atom->map_style == 0)
     error->all(FLERR,
                "Indexed per-atom vector in variable formula without atom map");
 
+  if (id > atom->map_tag_max)
+    error->all(FLERR,"Variable atom ID is too large");
+
+  // if ID does not exist, index will be -1 for all procs,
+  // and mine will be set to 0.0
+
   int index = atom->map(id);
 
   double mine;
diff --git a/src/variable.h b/src/variable.h
index 9b71e1601b..ae523cb4a7 100644
--- a/src/variable.h
+++ b/src/variable.h
@@ -33,7 +33,7 @@ class Variable : protected Pointers {
   double compute_equal(int);
   double compute_equal(char *);
   void compute_atom(int, int, double *, int, int);
-  int int_between_brackets(char *&, int);
+  tagint int_between_brackets(char *&, int);
   double evaluate_boolean(char *);
 
   void equal_save(int, char *&);
@@ -90,7 +90,7 @@ class Variable : protected Pointers {
   int region_function(char *);
   int special_function(char *, char *, Tree **, Tree **,
                        int &, double *, int &);
-  void peratom2global(int, char *, double *, int, int,
+  void peratom2global(int, char *, double *, int, tagint,
                       Tree **, Tree **, int &, double *, int &);
   int is_atom_vector(char *);
   void atom_vector(char *, Tree **, Tree **, int &);
-- 
GitLab


From 2dedb4195207207809e924bc7561f81932f722fb Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 17 Dec 2014 16:11:08 +0000
Subject: [PATCH 018/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12834
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/pair_dpd.html | 4 ++++
 doc/pair_dpd.txt  | 4 ++++
 2 files changed, 8 insertions(+)

diff --git a/doc/pair_dpd.html b/doc/pair_dpd.html
index 4fe2e5ab4f..91d610c71a 100644
--- a/doc/pair_dpd.html
+++ b/doc/pair_dpd.html
@@ -108,6 +108,10 @@ to use the <A HREF = "pair_srp.html">pair_style srp</A> command in conjuction wi
 these pair styles.  It is a soft segmental repulsive potential (SRP)
 that can prevent DPD polymer chains from crossing each other.
 </P>
+<P>IMPORTANT NOTE: The virial calculation for pressure when using this
+pair style includes all the components of force listed above,
+including the random force.
+</P>
 <HR>
 
 <P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
diff --git a/doc/pair_dpd.txt b/doc/pair_dpd.txt
index 1ebffdea2a..445d3ebc58 100644
--- a/doc/pair_dpd.txt
+++ b/doc/pair_dpd.txt
@@ -100,6 +100,10 @@ to use the "pair_style srp"_pair_srp.html command in conjuction with
 these pair styles.  It is a soft segmental repulsive potential (SRP)
 that can prevent DPD polymer chains from crossing each other.
 
+IMPORTANT NOTE: The virial calculation for pressure when using this
+pair style includes all the components of force listed above,
+including the random force.
+
 :line
 
 Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
-- 
GitLab


From 0ab3bcff6b54d0169debc232ef5fa6680ff7b555 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 17 Dec 2014 16:11:25 +0000
Subject: [PATCH 019/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12835
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index 2d811a0e11..1483eb3547 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "9 Dec 2014"
+#define LAMMPS_VERSION "17 Dec 2014"
-- 
GitLab


From 7948ae9178d954622a6a6c6bd5bc3cf1244bda4a Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 17 Dec 2014 16:11:28 +0000
Subject: [PATCH 020/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12836
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index 9f6167b913..d9918cf343 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="9 Dec 2014 version">
+<META NAME="docnumber" CONTENT="17 Dec 2014 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>9 Dec 2014 version 
+<CENTER><H4>17 Dec 2014 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index 82c1e2f574..4be4f185b7 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="9 Dec 2014 version">
+<META NAME="docnumber" CONTENT="17 Dec 2014 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-9 Dec 2014 version :c,h4
+17 Dec 2014 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From 02363939faac753e5e6d0b329230e50c1538d2de Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 19 Dec 2014 18:05:31 +0000
Subject: [PATCH 021/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12838
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.pdf        | Bin 8919893 -> 9325726 bytes
 doc/fix_nvt_sllod.txt |  18 ++++++++++++------
 2 files changed, 12 insertions(+), 6 deletions(-)

diff --git a/doc/Manual.pdf b/doc/Manual.pdf
index 8b882b50f76b0de7a01ccaac26ccee4ab03f9e27..f95aaa88cb5080c9e40071e9da004c8fd275e92c 100644
GIT binary patch
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z7(G1DzFhR0-xzcx54vMa4AJ&Q*ISqxn_#TeF*P>9I6T@Ee25u_fo2%(USr6jN|XxA
z7;{afDX3n<Xu%tsqMc1<0G`c6U*l$KY>FjEm}1Ndm>Qd6R^`T~h||>JEqKuE0VGQx
z8dS!Z<Kd>pW(F8TgT`it=#w(0#%36MB2A6WOkhWj!Ai_}(4Gm5j*+n$#u3S&&BPc@
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i5mpgvXUA1sl2}wyQIwj-1#+jkp%Is=s;fVf8y5hn$g}zY

diff --git a/doc/fix_nvt_sllod.txt b/doc/fix_nvt_sllod.txt
index 5a3ae5084e..0c022e01b1 100644
--- a/doc/fix_nvt_sllod.txt
+++ b/doc/fix_nvt_sllod.txt
@@ -52,9 +52,13 @@ periodic boundaries since that is consistent with maintaining the
 velocity profile created by fix nvt/sllod.  LAMMPS will give an
 error if this setting is not consistent.
 
-The SLLOD equations of motion coupled to a Nose/Hoover thermostat are
-discussed in "(Tuckerman)"_#Tuckerman (eqs 4 and 5), which is what is
-implemented in LAMMPS in a velocity Verlet formulation.
+The SLLOD equations of motion, originally proposed by Hoover and Ladd
+(see "(Evans and Morriss)"_#Evans), were proven to be identical to
+Newton's equations of motion for all forms of homogeneous flow by
+"(Daivis and Todd)"_#Daivis.  As implemented in LAMMPS, they are
+coupled to a Nose/Hoover chain thermostat in a velocity Verlet
+formulation, closely following the implementation used for the "fix
+nvt"_fix_nh.html command.
 
 Additional parameters affecting the thermostat are specified by
 keywords and values documented with the "fix nvt"_fix_nh.html
@@ -166,6 +170,8 @@ Same as "fix nvt"_fix_nh.html, except tchain = 1.
 
 :line
 
-:link(Tuckerman)
-[(Tuckerman)] Tuckerman, Mundy, Balasubramanian, Klein, J Chem Phys,
-106, 5615 (1997).
+:link(Evans)
+[(Evans and Morriss)] Evans and Morriss, Phys Rev A, 30, 1528 (1984).
+
+:link(Daivis)
+[(Daivis and Todd)] Daivis and Todd, J Chem Phys, 124, 194103 (2006).
-- 
GitLab


From e247ee0edc09c739cb4c2ab43354ed8ab7585e4c Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 19 Dec 2014 22:44:45 +0000
Subject: [PATCH 022/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12840
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/compute_gyration.html          | 24 +++++++++++++-----------
 doc/compute_gyration.txt           | 24 +++++++++++++-----------
 doc/compute_gyration_molecule.html | 22 ++++++++++++----------
 doc/compute_gyration_molecule.txt  | 22 ++++++++++++----------
 doc/fix_nvt_sllod.html             | 19 +++++++++++++------
 5 files changed, 63 insertions(+), 48 deletions(-)

diff --git a/doc/compute_gyration.html b/doc/compute_gyration.html
index fb340c4719..e5633840da 100644
--- a/doc/compute_gyration.html
+++ b/doc/compute_gyration.html
@@ -28,19 +28,22 @@
 group of atoms, including all effects due to atoms passing thru
 periodic boundaries.
 </P>
-<P>Rg is a measure of the size of the group of atoms, and is computed by
-this formula
+<P>Rg is a measure of the size of the group of atoms, and is computed as
+the square root of the Rg^2 value in this formula
 </P>
 <CENTER><IMG SRC = "Eqs/compute_gyration.jpg">
 </CENTER>
 <P>where M is the total mass of the group, Rcm is the center-of-mass
 position of the group, and the sum is over all atoms in the group.
 </P>
-<P>A Rg tensor, stored as a 6-element vector, is also calculated by this
-compute.  The formula for the components of the tensor is the same as
-the above formula, except that (Ri - Rcm)^2 is replaced by (Rix -
-Rcmx) * (Riy - Rcmy) for the xy component, etc.  The 6 components of
-the vector are ordered xx, yy, zz, xy, xz, yz.
+<P>A Rg^2 tensor, stored as a 6-element vector, is also calculated by
+this compute.  The formula for the components of the tensor is the
+same as the above formula, except that (Ri - Rcm)^2 is replaced by
+(Rix - Rcmx) * (Riy - Rcmy) for the xy component, etc.  The 6
+components of the vector are ordered xx, yy, zz, xy, xz, yz.  Note
+that unlike the scalar Rg, each of the 6 values of the tensor is
+effectively a "squared" value, since the cross-terms may be negative
+and taking a sqrt() would be invalid.
 </P>
 <P>IMPORTANT NOTE: The coordinates of an atom contribute to Rg in
 "unwrapped" form, by using the image flags associated with each atom.
@@ -54,16 +57,15 @@ image</A> command.
 <P><B>Output info:</B>
 </P>
 <P>This compute calculates a global scalar (Rg) and a global vector of
-length 6 (Rg tensor), which can be accessed by indices 1-6.  These
+length 6 (Rg^2 tensor), which can be accessed by indices 1-6.  These
 values can be used by any command that uses a global scalar value or
 vector values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
 15</A> for an overview of LAMMPS output
 options.
 </P>
 <P>The scalar and vector values calculated by this compute are
-"intensive".  The scalar and vector values will be in distance
-<A HREF = "units.html">units</A>, since they are the square root of values
-represented by the formula above.
+"intensive".  The scalar and vector values will be in distance and
+distance^2 <A HREF = "units.html">units</A> respectively.
 </P>
 <P><B>Restrictions:</B> none
 </P>
diff --git a/doc/compute_gyration.txt b/doc/compute_gyration.txt
index c704bbdf3d..7eb56a1584 100644
--- a/doc/compute_gyration.txt
+++ b/doc/compute_gyration.txt
@@ -25,19 +25,22 @@ Define a computation that calculates the radius of gyration Rg of the
 group of atoms, including all effects due to atoms passing thru
 periodic boundaries.
 
-Rg is a measure of the size of the group of atoms, and is computed by
-this formula
+Rg is a measure of the size of the group of atoms, and is computed as
+the square root of the Rg^2 value in this formula
 
 :c,image(Eqs/compute_gyration.jpg)
 
 where M is the total mass of the group, Rcm is the center-of-mass
 position of the group, and the sum is over all atoms in the group.
 
-A Rg tensor, stored as a 6-element vector, is also calculated by this
-compute.  The formula for the components of the tensor is the same as
-the above formula, except that (Ri - Rcm)^2 is replaced by (Rix -
-Rcmx) * (Riy - Rcmy) for the xy component, etc.  The 6 components of
-the vector are ordered xx, yy, zz, xy, xz, yz.
+A Rg^2 tensor, stored as a 6-element vector, is also calculated by
+this compute.  The formula for the components of the tensor is the
+same as the above formula, except that (Ri - Rcm)^2 is replaced by
+(Rix - Rcmx) * (Riy - Rcmy) for the xy component, etc.  The 6
+components of the vector are ordered xx, yy, zz, xy, xz, yz.  Note
+that unlike the scalar Rg, each of the 6 values of the tensor is
+effectively a "squared" value, since the cross-terms may be negative
+and taking a sqrt() would be invalid.
 
 IMPORTANT NOTE: The coordinates of an atom contribute to Rg in
 "unwrapped" form, by using the image flags associated with each atom.
@@ -51,16 +54,15 @@ image"_set.html command.
 [Output info:]
 
 This compute calculates a global scalar (Rg) and a global vector of
-length 6 (Rg tensor), which can be accessed by indices 1-6.  These
+length 6 (Rg^2 tensor), which can be accessed by indices 1-6.  These
 values can be used by any command that uses a global scalar value or
 vector values from a compute as input.  See "Section_howto
 15"_Section_howto.html#howto_15 for an overview of LAMMPS output
 options.
 
 The scalar and vector values calculated by this compute are
-"intensive".  The scalar and vector values will be in distance
-"units"_units.html, since they are the square root of values
-represented by the formula above.
+"intensive".  The scalar and vector values will be in distance and
+distance^2 "units"_units.html respectively.
 
 [Restrictions:] none
 
diff --git a/doc/compute_gyration_molecule.html b/doc/compute_gyration_molecule.html
index e8b1e52e30..d5c0f6e784 100644
--- a/doc/compute_gyration_molecule.html
+++ b/doc/compute_gyration_molecule.html
@@ -38,8 +38,8 @@ compute 2 molecule gyration/molecule tensor
 individual molecules.  The calculation includes all effects due to
 atoms passing thru periodic boundaries.
 </P>
-<P>Rg is a measure of the size of a molecule, and is computed by this
-formula
+<P>Rg is a measure of the size of a molecule, and is computed as the
+square root of the Rg^2 value in this formula
 </P>
 <CENTER><IMG SRC = "Eqs/compute_gyration.jpg">
 </CENTER>
@@ -48,11 +48,14 @@ position of the molecule, and the sum is over all atoms in the
 molecule and in the group.
 </P>
 <P>If the <I>tensor</I> keyword is specified, then the scalar Rg value is not
-calculated, but an Rg tensor is instead calculated for each molecule.
-The formula for the components of the tensor is the same as the above
-formula, except that (Ri - Rcm)^2 is replaced by (Rix - Rcmx) * (Riy -
-Rcmy) for the xy component, etc.  The 6 components of the tensor are
-ordered xx, yy, zz, xy, xz, yz.
+calculated, but a 6-element Rg^2 tensor is instead calculated for each
+molecule.  The formula for the components of the tensor is the same as
+the above formula, except that (Ri - Rcm)^2 is replaced by (Rix -
+Rcmx) * (Riy - Rcmy) for the xy component, etc.  The 6 components of
+the tensor are ordered xx, yy, zz, xy, xz, yz.  Note
+that unlike the scalar Rg, each of the 6 values of the tensor is
+effectively a "squared" value, since the cross-terms may be negative
+and taking a sqrt() would be invalid.
 </P>
 <P>Rg for a particular molecule is only computed if one or more of its
 atoms are in the specified group.  Normally all atoms in the molecule
@@ -87,9 +90,8 @@ section</A> for an overview of LAMMPS output
 options.
 </P>
 <P>All the vector or array values calculated by this compute are
-"intensive".  The vector or array values will be in distance
-<A HREF = "units.html">units</A>, since they are the square root of values
-represented by the formula above.
+"intensive".  The vector and aray values will be in distance and
+distance^2 <A HREF = "units.html">units</A> respectively.
 </P>
 <P><B>Restrictions:</B> none
 </P>
diff --git a/doc/compute_gyration_molecule.txt b/doc/compute_gyration_molecule.txt
index 82647137ab..60a31c77ad 100644
--- a/doc/compute_gyration_molecule.txt
+++ b/doc/compute_gyration_molecule.txt
@@ -30,8 +30,8 @@ Define a computation that calculates the radius of gyration Rg of
 individual molecules.  The calculation includes all effects due to
 atoms passing thru periodic boundaries.
 
-Rg is a measure of the size of a molecule, and is computed by this
-formula
+Rg is a measure of the size of a molecule, and is computed as the
+square root of the Rg^2 value in this formula
 
 :c,image(Eqs/compute_gyration.jpg)
 
@@ -40,11 +40,14 @@ position of the molecule, and the sum is over all atoms in the
 molecule and in the group.
 
 If the {tensor} keyword is specified, then the scalar Rg value is not
-calculated, but an Rg tensor is instead calculated for each molecule.
-The formula for the components of the tensor is the same as the above
-formula, except that (Ri - Rcm)^2 is replaced by (Rix - Rcmx) * (Riy -
-Rcmy) for the xy component, etc.  The 6 components of the tensor are
-ordered xx, yy, zz, xy, xz, yz.
+calculated, but a 6-element Rg^2 tensor is instead calculated for each
+molecule.  The formula for the components of the tensor is the same as
+the above formula, except that (Ri - Rcm)^2 is replaced by (Rix -
+Rcmx) * (Riy - Rcmy) for the xy component, etc.  The 6 components of
+the tensor are ordered xx, yy, zz, xy, xz, yz.  Note
+that unlike the scalar Rg, each of the 6 values of the tensor is
+effectively a "squared" value, since the cross-terms may be negative
+and taking a sqrt() would be invalid.
 
 Rg for a particular molecule is only computed if one or more of its
 atoms are in the specified group.  Normally all atoms in the molecule
@@ -79,9 +82,8 @@ section"_Section_howto.html#howto_15 for an overview of LAMMPS output
 options.
 
 All the vector or array values calculated by this compute are
-"intensive".  The vector or array values will be in distance
-"units"_units.html, since they are the square root of values
-represented by the formula above.
+"intensive".  The vector and aray values will be in distance and
+distance^2 "units"_units.html respectively.
 
 [Restrictions:] none
 
diff --git a/doc/fix_nvt_sllod.html b/doc/fix_nvt_sllod.html
index 1a9846f936..941350a272 100644
--- a/doc/fix_nvt_sllod.html
+++ b/doc/fix_nvt_sllod.html
@@ -56,9 +56,13 @@ periodic boundaries since that is consistent with maintaining the
 velocity profile created by fix nvt/sllod.  LAMMPS will give an
 error if this setting is not consistent.
 </P>
-<P>The SLLOD equations of motion coupled to a Nose/Hoover thermostat are
-discussed in <A HREF = "#Tuckerman">(Tuckerman)</A> (eqs 4 and 5), which is what is
-implemented in LAMMPS in a velocity Verlet formulation.
+<P>The SLLOD equations of motion, originally proposed by Hoover and Ladd
+(see <A HREF = "#Evans">(Evans and Morriss)</A>), were proven to be identical to
+Newton's equations of motion for all forms of homogeneous flow by
+<A HREF = "#Daivis">(Daivis and Todd)</A>.  As implemented in LAMMPS, they are
+coupled to a Nose/Hoover chain thermostat in a velocity Verlet
+formulation, closely following the implementation used for the <A HREF = "fix_nh.html">fix
+nvt</A> command.
 </P>
 <P>Additional parameters affecting the thermostat are specified by
 keywords and values documented with the <A HREF = "fix_nh.html">fix nvt</A>
@@ -170,9 +174,12 @@ temp/deform</A>
 </P>
 <HR>
 
-<A NAME = "Tuckerman"></A>
+<A NAME = "Evans"></A>
 
-<P><B>(Tuckerman)</B> Tuckerman, Mundy, Balasubramanian, Klein, J Chem Phys,
-106, 5615 (1997).
+<P><B>(Evans and Morriss)</B> Evans and Morriss, Phys Rev A, 30, 1528 (1984).
+</P>
+<A NAME = "Daivis"></A>
+
+<P><B>(Daivis and Todd)</B> Daivis and Todd, J Chem Phys, 124, 194103 (2006).
 </P>
 </HTML>
-- 
GitLab


From be33217f116411089a7bbb1898ac4a5e5148bc34 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 19 Dec 2014 22:47:39 +0000
Subject: [PATCH 023/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12841
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/fix_nvt_sllod.html | 14 ++++++++------
 doc/fix_nvt_sllod.txt  | 14 ++++++++------
 2 files changed, 16 insertions(+), 12 deletions(-)

diff --git a/doc/fix_nvt_sllod.html b/doc/fix_nvt_sllod.html
index 941350a272..b4bca0eaf4 100644
--- a/doc/fix_nvt_sllod.html
+++ b/doc/fix_nvt_sllod.html
@@ -57,12 +57,14 @@ velocity profile created by fix nvt/sllod.  LAMMPS will give an
 error if this setting is not consistent.
 </P>
 <P>The SLLOD equations of motion, originally proposed by Hoover and Ladd
-(see <A HREF = "#Evans">(Evans and Morriss)</A>), were proven to be identical to
-Newton's equations of motion for all forms of homogeneous flow by
-<A HREF = "#Daivis">(Daivis and Todd)</A>.  As implemented in LAMMPS, they are
-coupled to a Nose/Hoover chain thermostat in a velocity Verlet
-formulation, closely following the implementation used for the <A HREF = "fix_nh.html">fix
-nvt</A> command.
+(see <A HREF = "#Evans">(Evans and Morriss)</A>), were proven to be equivalent to
+Newton's equations of motion for shear flow by <A HREF = "#Evans">(Evans and
+Morriss)</A>. They were later shown to generate the desired
+velocity gradient and the correct production of work by stresses for
+all forms of homogeneous flow by <A HREF = "#Daivis">(Daivis and Todd)</A>.  As
+implemented in LAMMPS, they are coupled to a Nose/Hoover chain
+thermostat in a velocity Verlet formulation, closely following the
+implementation used for the <A HREF = "fix_nh.html">fix nvt</A> command.
 </P>
 <P>Additional parameters affecting the thermostat are specified by
 keywords and values documented with the <A HREF = "fix_nh.html">fix nvt</A>
diff --git a/doc/fix_nvt_sllod.txt b/doc/fix_nvt_sllod.txt
index 0c022e01b1..58cecfbe14 100644
--- a/doc/fix_nvt_sllod.txt
+++ b/doc/fix_nvt_sllod.txt
@@ -53,12 +53,14 @@ velocity profile created by fix nvt/sllod.  LAMMPS will give an
 error if this setting is not consistent.
 
 The SLLOD equations of motion, originally proposed by Hoover and Ladd
-(see "(Evans and Morriss)"_#Evans), were proven to be identical to
-Newton's equations of motion for all forms of homogeneous flow by
-"(Daivis and Todd)"_#Daivis.  As implemented in LAMMPS, they are
-coupled to a Nose/Hoover chain thermostat in a velocity Verlet
-formulation, closely following the implementation used for the "fix
-nvt"_fix_nh.html command.
+(see "(Evans and Morriss)"_#Evans), were proven to be equivalent to
+Newton's equations of motion for shear flow by "(Evans and
+Morriss)"_#Evans. They were later shown to generate the desired
+velocity gradient and the correct production of work by stresses for
+all forms of homogeneous flow by "(Daivis and Todd)"_#Daivis.  As
+implemented in LAMMPS, they are coupled to a Nose/Hoover chain
+thermostat in a velocity Verlet formulation, closely following the
+implementation used for the "fix nvt"_fix_nh.html command.
 
 Additional parameters affecting the thermostat are specified by
 keywords and values documented with the "fix nvt"_fix_nh.html
-- 
GitLab


From 00b59a5f4eea235c76f3313768a554464b7b1333 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 19 Dec 2014 22:51:18 +0000
Subject: [PATCH 024/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12842
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/compute_gyration.cpp          | 2 +-
 src/compute_gyration_molecule.cpp | 2 +-
 src/fix_ave_spatial.cpp           | 2 ++
 3 files changed, 4 insertions(+), 2 deletions(-)

diff --git a/src/compute_gyration.cpp b/src/compute_gyration.cpp
index 438914278e..1025b8fc2a 100644
--- a/src/compute_gyration.cpp
+++ b/src/compute_gyration.cpp
@@ -109,5 +109,5 @@ void ComputeGyration::compute_vector()
   MPI_Allreduce(rg,vector,6,MPI_DOUBLE,MPI_SUM,world);
 
   if (masstotal == 0.0) return;
-  for (int i = 0; i < 6; i++) vector[i] = sqrt(vector[i]/masstotal);
+  for (int i = 0; i < 6; i++) vector[i] = vector[i]/masstotal;
 }
diff --git a/src/compute_gyration_molecule.cpp b/src/compute_gyration_molecule.cpp
index 179d4f5f92..cd36fe2021 100644
--- a/src/compute_gyration_molecule.cpp
+++ b/src/compute_gyration_molecule.cpp
@@ -212,7 +212,7 @@ void ComputeGyrationMolecule::compute_array()
 
   for (i = 0; i < nmolecules; i++)
     for (j = 0; j < 6; j++)
-      array[i][j] = sqrt(array[i][j]/masstotal[i]);
+      array[i][j] = array[i][j]/masstotal[i];
 }
 
 
diff --git a/src/fix_ave_spatial.cpp b/src/fix_ave_spatial.cpp
index dab6749ea9..5369dc2fd2 100644
--- a/src/fix_ave_spatial.cpp
+++ b/src/fix_ave_spatial.cpp
@@ -158,6 +158,8 @@ FixAveSpatial::FixAveSpatial(LAMMPS *lmp, int narg, char **arg) :
     iarg++;
   }
 
+  if (nvalues == 0) error->all(FLERR,"No input values for fix ave/spatial");
+
   // optional args
 
   regionflag = 0;
-- 
GitLab


From 3140b3f6ceb86212873b8f9c7608ecb0758f3178 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 19 Dec 2014 22:56:59 +0000
Subject: [PATCH 025/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12843
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/pair_modify.html | 33 +++++++++++++++++++++------------
 doc/pair_modify.txt  | 33 +++++++++++++++++++++------------
 2 files changed, 42 insertions(+), 24 deletions(-)

diff --git a/doc/pair_modify.html b/doc/pair_modify.html
index 91dc591f5b..0366343f1f 100644
--- a/doc/pair_modify.html
+++ b/doc/pair_modify.html
@@ -138,18 +138,27 @@ with "real" units, but some close pairs may be computed directly
 </P>
 <P>When the <I>tail</I> keyword is set to <I>yes</I>, certain pair styles will add
 a long-range VanderWaals tail "correction" to the energy and pressure.
-See the doc page for individual styles to see which support this
-option.  These corrections are included in the calculation and
-printing of thermodynamic quantities (see the
-<A HREF = "thermo_style.html">thermo_style</A> command).  Their effect will also be
-included in constant NPT or NPH simulations where the pressure
-influences the simulation box dimensions (e.g. the <A HREF = "fix_nh.html">fix
-npt</A> and <A HREF = "fix_nh.html">fix nph</A> commands).  The formulas
-used for the long-range corrections come from equation 5 of
-<A HREF = "#Sun">(Sun)</A>.
-</P>
-<P>Several assumptions are inherent in using tail corrections, including
-the following:
+These corrections are bookkeeping terms which do not affect dynamics,
+unless a constant-pressure simulation is being performed.  See the doc
+page for individual styles to see which support this option.  These
+corrections are included in the calculation and printing of
+thermodynamic quantities (see the <A HREF = "thermo_style.html">thermo_style</A>
+command).  Their effect will also be included in constant NPT or NPH
+simulations where the pressure influences the simulation box
+dimensions (e.g. the <A HREF = "fix_nh.html">fix npt</A> and <A HREF = "fix_nh.html">fix nph</A>
+commands).  The formulas used for the long-range corrections come from
+equation 5 of <A HREF = "#Sun">(Sun)</A>.
+</P>
+<P>IMPORTANT NOTE: The tail correction terms are computed at the
+beginning of each run, using the current atom counts of each atom
+type.  If atoms are deleted (or lost) or created during a simulation,
+e.g. via the <A HREF = "fix_gcmc.html">fix gcmc</A> command, the correction factors
+are not re-computed.  If you expect the counts to change dramatically,
+you can break a run into a series of shorter runs so that the
+correction factors are re-computed more frequently.
+</P>
+<P>Several additional assumptions are inherent in using tail corrections,
+including the following:
 </P>
 <UL><LI>The simulated system is a 3d bulk homogeneous liquid. This option
 should not be used for systems that are non-liquid, 2d, have a slab
diff --git a/doc/pair_modify.txt b/doc/pair_modify.txt
index b2844fc938..a9bc403e4a 100644
--- a/doc/pair_modify.txt
+++ b/doc/pair_modify.txt
@@ -132,18 +132,27 @@ with "real" units, but some close pairs may be computed directly
 
 When the {tail} keyword is set to {yes}, certain pair styles will add
 a long-range VanderWaals tail "correction" to the energy and pressure.
-See the doc page for individual styles to see which support this
-option.  These corrections are included in the calculation and
-printing of thermodynamic quantities (see the
-"thermo_style"_thermo_style.html command).  Their effect will also be
-included in constant NPT or NPH simulations where the pressure
-influences the simulation box dimensions (e.g. the "fix
-npt"_fix_nh.html and "fix nph"_fix_nh.html commands).  The formulas
-used for the long-range corrections come from equation 5 of
-"(Sun)"_#Sun.
-
-Several assumptions are inherent in using tail corrections, including
-the following:
+These corrections are bookkeeping terms which do not affect dynamics,
+unless a constant-pressure simulation is being performed.  See the doc
+page for individual styles to see which support this option.  These
+corrections are included in the calculation and printing of
+thermodynamic quantities (see the "thermo_style"_thermo_style.html
+command).  Their effect will also be included in constant NPT or NPH
+simulations where the pressure influences the simulation box
+dimensions (e.g. the "fix npt"_fix_nh.html and "fix nph"_fix_nh.html
+commands).  The formulas used for the long-range corrections come from
+equation 5 of "(Sun)"_#Sun.
+
+IMPORTANT NOTE: The tail correction terms are computed at the
+beginning of each run, using the current atom counts of each atom
+type.  If atoms are deleted (or lost) or created during a simulation,
+e.g. via the "fix gcmc"_fix_gcmc.html command, the correction factors
+are not re-computed.  If you expect the counts to change dramatically,
+you can break a run into a series of shorter runs so that the
+correction factors are re-computed more frequently.
+
+Several additional assumptions are inherent in using tail corrections,
+including the following:
 
 The simulated system is a 3d bulk homogeneous liquid. This option
 should not be used for systems that are non-liquid, 2d, have a slab
-- 
GitLab


From 6c1be9686a08231d7c20c90f411e40672b67174d Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Sat, 20 Dec 2014 00:02:43 +0000
Subject: [PATCH 026/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12844
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/region.h             |  8 ++++----
 src/region_intersect.cpp | 30 +++++++++++++++---------------
 src/region_intersect.h   |  2 +-
 src/region_union.cpp     | 30 +++++++++++++++---------------
 src/region_union.h       |  2 +-
 5 files changed, 36 insertions(+), 36 deletions(-)

diff --git a/src/region.h b/src/region.h
index b68cb74cdf..3249cf5d8b 100644
--- a/src/region.h
+++ b/src/region.h
@@ -29,6 +29,7 @@ class Region : protected Pointers {
   double extent_zlo,extent_zhi;
   int bboxflag;                     // 1 if bounding box is computable
   int varshape;                     // 1 if region shape changes over time
+  int dynamic;                      // 1 if position/orient changes over time
 
   // contact = particle near region surface
 
@@ -42,7 +43,7 @@ class Region : protected Pointers {
   Region(class LAMMPS *, int, char **);
   virtual ~Region();
   virtual void init();
-  virtual int dynamic_check();
+  int dynamic_check();
 
   // called by other classes to check point versus region
 
@@ -56,21 +57,20 @@ class Region : protected Pointers {
   virtual int surface_interior(double *, double) = 0;
   virtual int surface_exterior(double *, double) = 0;
   virtual void shape_update() {}
+  virtual void pretransform();
 
  protected:
   void add_contact(int, double *, double, double, double);
   void options(int, char **);
 
  private:
-  int dynamic;        // 1 if region position/orientation changes over time
-  int moveflag,rotateflag;   // 1 if position/orientation changes
+  int moveflag,rotateflag;         // 1 if position/orientation changes
 
   double point[3],axis[3],runit[3];
   char *xstr,*ystr,*zstr,*tstr;
   int xvar,yvar,zvar,tvar;
   double dx,dy,dz,theta;
 
-  void pretransform();
   void forward_transform(double &, double &, double &);
   void inverse_transform(double &, double &, double &);
   void rotate(double &, double &, double &, double);
diff --git a/src/region_intersect.cpp b/src/region_intersect.cpp
index 527e72962e..96c2e59a7c 100644
--- a/src/region_intersect.cpp
+++ b/src/region_intersect.cpp
@@ -48,11 +48,13 @@ RegIntersect::RegIntersect(LAMMPS *lmp, int narg, char **arg) :
     list[nregion++] = iregion;
   }
 
-  // this region is variable shape if any of sub-regions are
+  // this region is variable shape or dynamic if any of sub-regions are
 
   Region **regions = domain->regions;
-  for (int ilist = 0; ilist < nregion; ilist++)
+  for (int ilist = 0; ilist < nregion; ilist++) {
     if (regions[list[ilist]]->varshape) varshape = 1;
+    if (regions[list[ilist]]->dynamic) dynamic = 1;
+  }
 
   // extent of intersection of regions
   // has bounding box if interior and any sub-region has bounding box
@@ -127,19 +129,6 @@ void RegIntersect::init()
     regions[list[ilist]]->init();
 }
 
-/* ----------------------------------------------------------------------
-   return 1 if region is dynamic, 0 if static
-   dynamic if any sub-region is dynamic, else static
-------------------------------------------------------------------------- */
-
-int RegIntersect::dynamic_check()
-{
-  Region **regions = domain->regions;
-  for (int ilist = 0; ilist < nregion; ilist++)
-    if (regions[list[ilist]]->dynamic_check()) return 1;
-  return 0;
-}
-
 /* ----------------------------------------------------------------------
    inside = 1 if x,y,z is match() with all sub-regions
    else inside = 0
@@ -253,3 +242,14 @@ void RegIntersect::shape_update()
   for (int ilist = 0; ilist < nregion; ilist++)
     regions[list[ilist]]->shape_update();
 }
+
+/* ----------------------------------------------------------------------
+   move/rotate all sub-regions
+------------------------------------------------------------------------- */
+
+void RegIntersect::pretransform()
+{
+  Region **regions = domain->regions;
+  for (int ilist = 0; ilist < nregion; ilist++)
+    regions[list[ilist]]->pretransform();
+}
diff --git a/src/region_intersect.h b/src/region_intersect.h
index 236c8d57bb..71399fb251 100644
--- a/src/region_intersect.h
+++ b/src/region_intersect.h
@@ -29,11 +29,11 @@ class RegIntersect : public Region {
   RegIntersect(class LAMMPS *, int, char **);
   ~RegIntersect();
   void init();
-  int dynamic_check();
   int inside(double, double, double);
   int surface_interior(double *, double);
   int surface_exterior(double *, double);
   void shape_update();
+  void pretransform();
 
  private:
   int nregion;
diff --git a/src/region_union.cpp b/src/region_union.cpp
index ccb894ac60..30a33bf48a 100644
--- a/src/region_union.cpp
+++ b/src/region_union.cpp
@@ -49,11 +49,13 @@ RegUnion::RegUnion(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg)
     list[nregion++] = iregion;
   }
 
-  // this region is variable shape if any of sub-regions are
+  // this region is variable shape or dynamic if any of sub-regions are
 
   Region **regions = domain->regions;
-  for (int ilist = 0; ilist < nregion; ilist++)
+  for (int ilist = 0; ilist < nregion; ilist++) {
     if (regions[list[ilist]]->varshape) varshape = 1;
+    if (regions[list[ilist]]->dynamic) dynamic = 1;
+  }
 
   // extent of union of regions
   // has bounding box if interior and all sub-regions have bounding box
@@ -119,19 +121,6 @@ void RegUnion::init()
     regions[list[ilist]]->init();
 }
 
-/* ----------------------------------------------------------------------
-   return 1 if region is dynamic, 0 if static
-   dynamic if any sub-region is dynamic, else static
-------------------------------------------------------------------------- */
-
-int RegUnion::dynamic_check()
-{
-  Region **regions = domain->regions;
-  for (int ilist = 0; ilist < nregion; ilist++)
-    if (regions[list[ilist]]->dynamic_check()) return 1;
-  return 0;
-}
-
 /* ----------------------------------------------------------------------
    inside = 1 if x,y,z is match() with any sub-region
    else inside = 0
@@ -245,3 +234,14 @@ void RegUnion::shape_update()
   for (int ilist = 0; ilist < nregion; ilist++)
     regions[list[ilist]]->shape_update();
 }
+
+/* ----------------------------------------------------------------------
+   move/rotate all sub-regions
+------------------------------------------------------------------------- */
+
+void RegUnion::pretransform()
+{
+  Region **regions = domain->regions;
+  for (int ilist = 0; ilist < nregion; ilist++)
+    regions[list[ilist]]->pretransform();
+}
diff --git a/src/region_union.h b/src/region_union.h
index dc7e99a693..7cc32b3ed8 100644
--- a/src/region_union.h
+++ b/src/region_union.h
@@ -29,11 +29,11 @@ class RegUnion : public Region {
   RegUnion(class LAMMPS *, int, char **);
   ~RegUnion();
   void init();
-  int dynamic_check();
   int inside(double, double, double);
   int surface_interior(double *, double);
   int surface_exterior(double *, double);
   void shape_update();
+  void pretransform();
 
  private:
   int nregion;
-- 
GitLab


From fde29a97bc97fc9bd754522d7911e5b32c3de65b Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Sat, 20 Dec 2014 00:36:30 +0000
Subject: [PATCH 027/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12845
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index 1483eb3547..8d20810c46 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "17 Dec 2014"
+#define LAMMPS_VERSION "19 Dec 2014"
-- 
GitLab


From 20d022472fcbfbc5bf04c0e9c4e820fcbbbd14bd Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Sat, 20 Dec 2014 00:36:33 +0000
Subject: [PATCH 028/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12846
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index d9918cf343..98796790cd 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="17 Dec 2014 version">
+<META NAME="docnumber" CONTENT="19 Dec 2014 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>17 Dec 2014 version 
+<CENTER><H4>19 Dec 2014 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index 4be4f185b7..561d4ca207 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="17 Dec 2014 version">
+<META NAME="docnumber" CONTENT="19 Dec 2014 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-17 Dec 2014 version :c,h4
+19 Dec 2014 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From 691602dba2a5231732c1cbb7fa92b5684841ce3b Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Sat, 20 Dec 2014 00:43:35 +0000
Subject: [PATCH 029/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12848
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/region.cpp | 2 --
 1 file changed, 2 deletions(-)

diff --git a/src/region.cpp b/src/region.cpp
index 3b836d0cfc..da6b4293c0 100644
--- a/src/region.cpp
+++ b/src/region.cpp
@@ -88,8 +88,6 @@ void Region::init()
 /* ----------------------------------------------------------------------
    return 1 if region is dynamic (moves/rotates) or has variable shape
    else return 0 if static
-   only primitive regions define it here
-   union/intersect regions have their own dynamic_check()
 ------------------------------------------------------------------------- */
 
 int Region::dynamic_check()
-- 
GitLab


From 6429e05b7861dd01c05866dfdc670c99189b95dd Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 22 Dec 2014 22:12:21 +0000
Subject: [PATCH 030/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12850
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/accelerate_intel.html | 39 +++++++++++++++++++++++++++++----------
 doc/accelerate_intel.txt  | 39 +++++++++++++++++++++++++++++----------
 doc/package.html          | 10 +++++++++-
 doc/package.txt           | 10 +++++++++-
 4 files changed, 76 insertions(+), 22 deletions(-)

diff --git a/doc/accelerate_intel.html b/doc/accelerate_intel.html
index 9802a34d64..2972e989c3 100644
--- a/doc/accelerate_intel.html
+++ b/doc/accelerate_intel.html
@@ -62,8 +62,7 @@ Xeon Phi(TM) coprocessor is the same except for these additional
 steps:
 </P>
 <UL><LI>add the flag -DLMP_INTEL_OFFLOAD to CCFLAGS in your Makefile.machine
-<LI>add the flag -offload to LINKFLAGS in your Makefile.machine
-<LI>specify how many coprocessor threads per MPI task to use 
+<LI>add the flag -offload to LINKFLAGS in your Makefile.machine 
 </UL>
 <P>The latter two steps in the first case and the last step in the
 coprocessor case can be done using the "-pk intel" and "-sf intel"
@@ -75,7 +74,7 @@ commands respectively to your input script.
 <P><B>Required hardware/software:</B>
 </P>
 <P>To use the offload option, you must have one or more Intel(R) Xeon
-Phi(TM) coprocessors.
+Phi(TM) coprocessors and use an Intel(R) C++ compiler.
 </P>
 <P>Optimizations for vectorization have only been tested with the
 Intel(R) compiler.  Use of other compilers may not result in
@@ -85,10 +84,18 @@ vectorization or give poor performance.
 g++ will not recognize some of the settings, so they cannot be used).
 The compiler must support the OpenMP interface.
 </P>
+<P>The recommended version of the Intel(R) compiler is 14.0.1.106. 
+Versions 15.0.1.133 and later are also supported. If using Intel(R) 
+MPI, versions 15.0.2.044 and later are recommended.
+</P>
 <P><B>Building LAMMPS with the USER-INTEL package:</B>
 </P>
-<P>You must choose at build time whether to build for CPU acceleration or
-to use the Xeon Phi in offload mode.
+<P>You can choose to build with or without support for offload to a
+Intel(R) Xeon Phi(TM) coprocessor. If you build with support for a
+coprocessor, the same binary can be used on nodes with and without
+coprocessors installed. However, if you do not have coprocessors
+on your system, building without offload support will produce a
+smaller binary.
 </P>
 <P>You can do either in one line, using the src/Make.py script, described
 in <A HREF = "Section_start.html#start_4">Section 2.4</A> of the manual.  Type
@@ -119,7 +126,9 @@ both the CCFLAGS and LINKFLAGS variables.  You also need to add
 </P>
 <P>If you are compiling on the same architecture that will be used for
 the runs, adding the flag <I>-xHost</I> to CCFLAGS will enable
-vectorization with the Intel(R) compiler.
+vectorization with the Intel(R) compiler. Otherwise, you must
+provide the correct compute node architecture to the -x option
+(e.g. -xAVX).
 </P>
 <P>In order to build with support for an Intel(R) Xeon Phi(TM)
 coprocessor, the flag <I>-offload</I> should be added to the LINKFLAGS line
@@ -130,10 +139,20 @@ included in the src/MAKE/OPTIONS directory with settings that perform
 well with the Intel(R) compiler. The latter file has support for
 offload to coprocessors; the former does not.
 </P>
-<P>If using an Intel compiler, it is recommended that Intel(R) Compiler
-2013 SP1 update 1 be used.  Newer versions have some performance
-issues that are being addressed. If using Intel(R) MPI, version 5 or
-higher is recommended.
+<P><B>Notes on CPU and core affinity:</B>
+</P>
+<P>Setting core affinity is often used to pin MPI tasks and OpenMP
+threads to a core or group of cores so that memory access can be
+uniform. Unless disabled at build time, affinity for MPI tasks and 
+OpenMP threads on the host will be set by default on the host 
+when using offload to a coprocessor. In this case, it is unnecessary 
+to use other methods to control affinity (e.g. taskset, numactl,
+I_MPI_PIN_DOMAIN, etc.). This can be disabled in an input script
+with the <I>no_affinity</I> option to the <A HREF = "package.html">package intel</A> 
+command or by disabling the option at build time (by adding
+-DINTEL_OFFLOAD_NOAFFINITY to the CCFLAGS line of your Makefile).
+Disabling this option is not recommended, especially when running
+on a machine with hyperthreading disabled.
 </P>
 <P><B>Running with the USER-INTEL package from the command line:</B>
 </P>
diff --git a/doc/accelerate_intel.txt b/doc/accelerate_intel.txt
index e85899f189..c0cbafa448 100644
--- a/doc/accelerate_intel.txt
+++ b/doc/accelerate_intel.txt
@@ -59,8 +59,7 @@ Xeon Phi(TM) coprocessor is the same except for these additional
 steps:
 
 add the flag -DLMP_INTEL_OFFLOAD to CCFLAGS in your Makefile.machine
-add the flag -offload to LINKFLAGS in your Makefile.machine
-specify how many coprocessor threads per MPI task to use :ul
+add the flag -offload to LINKFLAGS in your Makefile.machine :ul
 
 The latter two steps in the first case and the last step in the
 coprocessor case can be done using the "-pk intel" and "-sf intel"
@@ -72,7 +71,7 @@ commands respectively to your input script.
 [Required hardware/software:]
 
 To use the offload option, you must have one or more Intel(R) Xeon
-Phi(TM) coprocessors.
+Phi(TM) coprocessors and use an Intel(R) C++ compiler.
 
 Optimizations for vectorization have only been tested with the
 Intel(R) compiler.  Use of other compilers may not result in
@@ -82,10 +81,18 @@ Use of an Intel C++ compiler is recommended, but not required (though
 g++ will not recognize some of the settings, so they cannot be used).
 The compiler must support the OpenMP interface.
 
+The recommended version of the Intel(R) compiler is 14.0.1.106. 
+Versions 15.0.1.133 and later are also supported. If using Intel(R) 
+MPI, versions 15.0.2.044 and later are recommended.
+
 [Building LAMMPS with the USER-INTEL package:]
 
-You must choose at build time whether to build for CPU acceleration or
-to use the Xeon Phi in offload mode.
+You can choose to build with or without support for offload to a
+Intel(R) Xeon Phi(TM) coprocessor. If you build with support for a
+coprocessor, the same binary can be used on nodes with and without
+coprocessors installed. However, if you do not have coprocessors
+on your system, building without offload support will produce a
+smaller binary.
 
 You can do either in one line, using the src/Make.py script, described
 in "Section 2.4"_Section_start.html#start_4 of the manual.  Type
@@ -116,7 +123,9 @@ both the CCFLAGS and LINKFLAGS variables.  You also need to add
 
 If you are compiling on the same architecture that will be used for
 the runs, adding the flag {-xHost} to CCFLAGS will enable
-vectorization with the Intel(R) compiler.
+vectorization with the Intel(R) compiler. Otherwise, you must
+provide the correct compute node architecture to the -x option
+(e.g. -xAVX).
 
 In order to build with support for an Intel(R) Xeon Phi(TM)
 coprocessor, the flag {-offload} should be added to the LINKFLAGS line
@@ -127,10 +136,20 @@ included in the src/MAKE/OPTIONS directory with settings that perform
 well with the Intel(R) compiler. The latter file has support for
 offload to coprocessors; the former does not.
 
-If using an Intel compiler, it is recommended that Intel(R) Compiler
-2013 SP1 update 1 be used.  Newer versions have some performance
-issues that are being addressed. If using Intel(R) MPI, version 5 or
-higher is recommended.
+[Notes on CPU and core affinity:]
+
+Setting core affinity is often used to pin MPI tasks and OpenMP
+threads to a core or group of cores so that memory access can be
+uniform. Unless disabled at build time, affinity for MPI tasks and 
+OpenMP threads on the host will be set by default on the host 
+when using offload to a coprocessor. In this case, it is unnecessary 
+to use other methods to control affinity (e.g. taskset, numactl,
+I_MPI_PIN_DOMAIN, etc.). This can be disabled in an input script
+with the {no_affinity} option to the "package intel"_package.html 
+command or by disabling the option at build time (by adding
+-DINTEL_OFFLOAD_NOAFFINITY to the CCFLAGS line of your Makefile).
+Disabling this option is not recommended, especially when running
+on a machine with hyperthreading disabled.
 
 [Running with the USER-INTEL package from the command line:]
 
diff --git a/doc/package.html b/doc/package.html
index 87e49a5c8f..5c0dd866d8 100644
--- a/doc/package.html
+++ b/doc/package.html
@@ -59,7 +59,7 @@
   <I>intel</I> args = NPhi keyword value ...
     Nphi = # of coprocessors per node
     zero or more keyword/value pairs may be appended 
-    keywords = <I>omp</I> or <I>mode</I> or <I>balance</I> or <I>ghost</I> or <I>tpc</I> or <I>tptask</I>
+    keywords = <I>omp</I> or <I>mode</I> or <I>balance</I> or <I>ghost</I> or <I>tpc</I> or <I>tptask</I> or <I>no_affinity</I>
       <I>omp</I> value = Nthreads
         Nthreads = number of OpenMP threads to use on CPU (default = 0)
       <I>mode</I> value = <I>single</I> or <I>mixed</I> or <I>double</I>
@@ -75,6 +75,7 @@
         Ntpc = max number of coprocessor threads per coprocessor core (default = 4)
       <I>tptask</I> value = Ntptask
         Ntptask = max number of coprocessor threads per MPI task (default = 240)
+      <I>no_affinity</I> values = none
   <I>kokkos</I> args = keyword value ...
     zero or more keyword/value pairs may be appended
     keywords = <I>neigh</I> or <I>newton</I> or <I>binsize</I> or <I>comm</I> or <I>comm/exchange</I> or <I>comm/forward</I>
@@ -427,6 +428,13 @@ with 16 threads, for a total of 128.
 <P>Note that the default settings for <I>tpc</I> and <I>tptask</I> are fine for
 most problems, regardless of how many MPI tasks you assign to a Phi.
 </P>
+<P>The <I>no_affinity</I> keyword will turn off automatic setting of core
+affinity for MPI tasks and OpenMP threads on the host when using
+offload to a coprocessor. Affinity settings are used when possible 
+to prevent MPI tasks and OpenMP threads from being on separate NUMA 
+domains and to prevent offload threads from interfering with other 
+processes/threads used for LAMMPS.
+</P>
 <HR>
 
 <P>The <I>kokkos</I> style invokes settings associated with the use of the
diff --git a/doc/package.txt b/doc/package.txt
index 51f485f411..d3f8a51c17 100644
--- a/doc/package.txt
+++ b/doc/package.txt
@@ -54,7 +54,7 @@ args = arguments specific to the style :l
   {intel} args = NPhi keyword value ...
     Nphi = # of coprocessors per node
     zero or more keyword/value pairs may be appended 
-    keywords = {omp} or {mode} or {balance} or {ghost} or {tpc} or {tptask}
+    keywords = {omp} or {mode} or {balance} or {ghost} or {tpc} or {tptask} or {no_affinity}
       {omp} value = Nthreads
         Nthreads = number of OpenMP threads to use on CPU (default = 0)
       {mode} value = {single} or {mixed} or {double}
@@ -70,6 +70,7 @@ args = arguments specific to the style :l
         Ntpc = max number of coprocessor threads per coprocessor core (default = 4)
       {tptask} value = Ntptask
         Ntptask = max number of coprocessor threads per MPI task (default = 240)
+      {no_affinity} values = none
   {kokkos} args = keyword value ...
     zero or more keyword/value pairs may be appended
     keywords = {neigh} or {newton} or {binsize} or {comm} or {comm/exchange} or {comm/forward}
@@ -421,6 +422,13 @@ with 16 threads, for a total of 128.
 Note that the default settings for {tpc} and {tptask} are fine for
 most problems, regardless of how many MPI tasks you assign to a Phi.
 
+The {no_affinity} keyword will turn off automatic setting of core
+affinity for MPI tasks and OpenMP threads on the host when using
+offload to a coprocessor. Affinity settings are used when possible 
+to prevent MPI tasks and OpenMP threads from being on separate NUMA 
+domains and to prevent offload threads from interfering with other 
+processes/threads used for LAMMPS.
+
 :line
 
 The {kokkos} style invokes settings associated with the use of the
-- 
GitLab


From baccbaeda8fc538810fbb06c10d06f997e15ddd7 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 22 Dec 2014 22:12:30 +0000
Subject: [PATCH 031/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12851
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-INTEL/README                         |   9 +
 src/USER-INTEL/fix_intel.cpp                  | 313 +++++++++++++++---
 src/USER-INTEL/fix_intel.h                    |  36 +-
 src/USER-INTEL/intel_buffers.cpp              |   4 +-
 src/USER-INTEL/intel_preprocess.h             |   2 +
 src/USER-INTEL/pair_gayberne_intel.cpp        |  13 +-
 .../pair_lj_charmm_coul_long_intel.cpp        |  13 +-
 .../pair_lj_cut_coul_long_intel.cpp           |  13 +-
 src/USER-INTEL/pair_lj_cut_intel.cpp          |  12 +-
 9 files changed, 336 insertions(+), 79 deletions(-)

diff --git a/src/USER-INTEL/README b/src/USER-INTEL/README
index 930cacdd38..b9d391fc30 100644
--- a/src/USER-INTEL/README
+++ b/src/USER-INTEL/README
@@ -6,6 +6,8 @@
                         W. Michael Brown (Intel)
                        michael.w.brown at intel.com
 
+                          Anupama Kurpad (Intel)
+
 -----------------------------------------------------------------------------
 
 This package is based on the USER-OMP package and provides LAMMPS styles that:
@@ -41,3 +43,10 @@ Intel compilers.
 For portability reasons, vectorization directives are currently only enabled 
 for Intel compilers. Using other compilers may result in significantly
 lower performance.
+
+-----------------------------------------------------------------------------
+
+By default, when running with offload to Intel(R) coprocessors, affinity
+for host MPI tasks and OpenMP threads is set automatically within the code.
+This currently requires the use of system calls. To disable at build time,
+compile with -DINTEL_OFFLOAD_NOAFFINITY.
diff --git a/src/USER-INTEL/fix_intel.cpp b/src/USER-INTEL/fix_intel.cpp
index 39d7fe4c63..9b628be7b0 100644
--- a/src/USER-INTEL/fix_intel.cpp
+++ b/src/USER-INTEL/fix_intel.cpp
@@ -13,6 +13,7 @@
 
 /* ----------------------------------------------------------------------
    Contributing author: W. Michael Brown (Intel)
+                        Anupama Kurpad (Intel) - Host Affinitization
 ------------------------------------------------------------------------- */
 
 #include "comm.h"
@@ -59,7 +60,7 @@ FixIntel::FixIntel(LAMMPS *lmp, int narg, char **arg) :  Fix(lmp, narg, arg)
   _off_overflow_flag[LMP_OVERFLOW] = 0;
 
   _offload_affinity_balanced = 0;
-  _offload_threads = 1;
+  _offload_threads = 0;
   _offload_tpc = 4;
 
   #ifdef _LMP_INTEL_OFFLOAD
@@ -71,25 +72,12 @@ FixIntel::FixIntel(LAMMPS *lmp, int narg, char **arg) :  Fix(lmp, narg, arg)
   _off_ev_array_s = 0;
   _off_ev_array_d = 0;
   _balance_fixed = 0.0;
-
   _cop = 0;
-
-  int max_offload_threads, offload_cores;
-  #pragma offload target(mic:_cop) mandatory \
-    out(max_offload_threads,offload_cores)
-  {
-    offload_cores = omp_get_num_procs();
-    omp_set_num_threads(offload_cores);
-    max_offload_threads = omp_get_max_threads();
-  }
-  _max_offload_threads = max_offload_threads;
-  _offload_cores = offload_cores;
-  _offload_threads = offload_cores;
   #endif
 
   // optional keywords
 
-  int nomp = 0;
+  int nomp = 0, no_affinity = 0;
   _allow_separate_buffers = 1;
   _offload_ghost = -1;
 
@@ -127,6 +115,9 @@ FixIntel::FixIntel(LAMMPS *lmp, int narg, char **arg) :  Fix(lmp, narg, arg)
       if (iarg+2 > narg) error->all(FLERR,"Illegal package intel command");
       _offload_threads = atoi(arg[iarg+1]);
       iarg += 2;
+    } else if (strcmp(arg[iarg],"no_affinity") == 0) {
+      no_affinity = 1;
+      iarg++;
     }
 
     // undocumented options
@@ -143,10 +134,34 @@ FixIntel::FixIntel(LAMMPS *lmp, int narg, char **arg) :  Fix(lmp, narg, arg)
 
   // error check
 
-  if (_offload_balance > 1.0 || _offload_threads <= 0 ||
-      _offload_tpc <= 0 || _offload_tpc > 4)
+  if (_offload_balance > 1.0 || _offload_threads < 0 ||
+      _offload_tpc <= 0 || _offload_tpc > 4 || nomp < 0)
     error->all(FLERR,"Illegal package intel command");
 
+  #ifdef _LMP_INTEL_OFFLOAD
+  _ncops = ncops;
+  if (_offload_balance != 0.0) {
+    _real_space_comm = MPI_COMM_WORLD;
+    if (no_affinity == 0)
+      if (set_host_affinity(nomp) != 0)
+	error->all(FLERR,"Could not set host affinity for offload tasks");
+  }
+
+  int max_offload_threads = 0, offload_cores = 0;
+  if (_offload_balance != 0.0) {
+    #pragma offload target(mic:_cop) mandatory \
+      out(max_offload_threads,offload_cores)
+    {
+      offload_cores = omp_get_num_procs();
+      omp_set_num_threads(offload_cores);
+      max_offload_threads = omp_get_max_threads();
+    }
+    _max_offload_threads = max_offload_threads;
+    _offload_cores = offload_cores;
+    if (_offload_threads == 0) _offload_threads = offload_cores;
+  }
+  #endif
+
   // set OpenMP threads
   // nomp is user setting, default = 0
   
@@ -154,13 +169,17 @@ FixIntel::FixIntel(LAMMPS *lmp, int narg, char **arg) :  Fix(lmp, narg, arg)
   if (nomp != 0) {
     omp_set_num_threads(nomp);
     comm->nthreads = nomp;
+  } else {
+    int nthreads;
+    #pragma omp parallel default(none) shared(nthreads)
+    nthreads = omp_get_num_threads();
+    comm->nthreads = nthreads;
   }
 #endif
 
   // set offload params
 
   #ifdef _LMP_INTEL_OFFLOAD
-  _ncops = ncops;
   if (_offload_balance < 0.0) {
     _balance_neighbor = 0.9;
     _balance_pair = 0.9;
@@ -173,6 +192,7 @@ FixIntel::FixIntel(LAMMPS *lmp, int narg, char **arg) :  Fix(lmp, narg, arg)
   zero_timers();
   _setup_time_cleared = false;
   _timers_allocated = false;
+
   #else
   _offload_balance = 0.0;
   #endif
@@ -197,7 +217,8 @@ FixIntel::~FixIntel()
     double *time1 = off_watch_pair();
     double *time2 = off_watch_neighbor();
     int *overflow = get_off_overflow_flag();
-    if (time1 != NULL && time2 != NULL && overflow != NULL) {
+    if (_offload_balance != 0.0 && time1 != NULL && time2 != NULL && 
+	overflow != NULL) {
       #pragma offload_transfer target(mic:_cop) \
         nocopy(time1,time2,overflow:alloc_if(0) free_if(1))
     }
@@ -239,7 +260,8 @@ void FixIntel::init()
     double *time1 = off_watch_pair();
     double *time2 = off_watch_neighbor();
     int *overflow = get_off_overflow_flag();
-    if (time1 != NULL && time2 != NULL && overflow != NULL) {
+    if (_offload_balance !=0.0 && time1 != NULL && time2 != NULL && 
+	overflow != NULL) {
       #pragma offload_transfer target(mic:_cop)  \
         nocopy(time1,time2:length(1) alloc_if(1) free_if(0)) \
         in(overflow:length(5) alloc_if(1) free_if(0))
@@ -247,25 +269,6 @@ void FixIntel::init()
     _timers_allocated = true;
   }
 
-  char kmode[80];
-  if (_precision_mode == PREC_MODE_SINGLE)
-    strcpy(kmode, "single");
-  else if (_precision_mode == PREC_MODE_MIXED)
-    strcpy(kmode, "mixed");
-  else
-    strcpy(kmode, "double");
-
-  // print summary of settings
-  if (comm->me == 0) {
-    if (screen) {
-      #ifdef _LMP_INTEL_OFFLOAD
-      if (_offload_balance != 0.0) {
-        fprintf(screen,"using offload with %d threads per core, ",_offload_tpc);
-        fprintf(screen,"%d threads per task\n",_offload_threads);
-      }
-      #endif
-    }
-  }
   if (update->whichflag == 2 && _offload_balance != 0.0) {
     if (_offload_balance == 1.0 && _offload_noghost == 0)
       _sync_at_pair = 1;
@@ -279,12 +282,6 @@ void FixIntel::init()
   }
   #endif
 
-  if (neighbor->style != BIN)
-    error->all(FLERR,
-	    "Currently, neighbor style BIN must be used with Intel package.");
-  if (neighbor->exclude_setting() != 0)
-    error->all(FLERR,
-	    "Currently, cannot use neigh_modify exclude with Intel package.");
   int nstyles = 0;
   if (force->pair_match("hybrid", 1) != NULL) {
     PairHybrid *hybrid = (PairHybrid *) force->pair;
@@ -315,6 +312,71 @@ void FixIntel::init()
     _double_buffers->zero_ev();
 }
 
+
+/* ---------------------------------------------------------------------- */
+
+void FixIntel::setup(int vflag)
+{
+  if (neighbor->style != BIN)
+    error->all(FLERR,
+	    "Currently, neighbor style BIN must be used with Intel package.");
+  if (neighbor->exclude_setting() != 0)
+    error->all(FLERR,
+	    "Currently, cannot use neigh_modify exclude with Intel package.");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixIntel::pair_init_check()
+{
+  if (_offload_balance != 0.0 && comm->me == 0) {
+    #ifndef __INTEL_COMPILER_BUILD_DATE
+    error->warning(FLERR, "Unknown Intel Compiler Version\n");
+    #else
+    if (__INTEL_COMPILER_BUILD_DATE != 20131008 &&
+	__INTEL_COMPILER_BUILD_DATE < 20141023)
+      error->warning(FLERR, "Unsupported Intel Compiler.");
+    #endif
+    #if !defined(__INTEL_COMPILER)
+    error->warning(FLERR, "Unsupported Intel Compiler.");
+    #endif
+  }
+
+  // Clear buffers used for pair style
+  char kmode[80];
+  if (_precision_mode == PREC_MODE_SINGLE) {
+    strcpy(kmode, "single");
+    get_single_buffers()->free_all_nbor_buffers();
+  } else if (_precision_mode == PREC_MODE_MIXED) {
+    strcpy(kmode, "mixed");
+    get_mixed_buffers()->free_all_nbor_buffers();
+  } else {
+    strcpy(kmode, "double");
+    get_double_buffers()->free_all_nbor_buffers();
+  }
+
+  #ifdef _LMP_INTEL_OFFLOAD
+  set_offload_affinity();
+  #endif
+
+  if (comm->me == 0) {
+    if (screen) {
+      fprintf(screen,
+	      "----------------------------------------------------------\n");
+      if (_offload_balance != 0.0) {
+        fprintf(screen,"Using Intel Coprocessor with %d threads per core, ",
+		_offload_tpc);
+        fprintf(screen,"%d threads per task\n",_offload_threads);
+      } else {
+	fprintf(screen,"Using Intel Package without Coprocessor.\n");
+      }
+      fprintf(screen,"Precision: %s\n",kmode);
+      fprintf(screen,
+	      "----------------------------------------------------------\n");
+    }
+  }
+}
+
 /* ---------------------------------------------------------------------- */
 
 void FixIntel::check_neighbor_intel()
@@ -440,6 +502,14 @@ void FixIntel::output_timing_data() {
 	  fprintf(_tscreen, "[%f, %f] ",timers_min[i],timers_max[i]);
 	fprintf(_tscreen, "\n");
         #endif
+	double ht = timers[TIME_HOST_NEIGHBOR] + timers[TIME_HOST_PAIR] +
+	  timers[TIME_OFFLOAD_WAIT];
+	double ct = timers[TIME_OFFLOAD_NEIGHBOR] + 
+	  timers[TIME_OFFLOAD_PAIR];
+	double tt = MAX(ht,ct);
+	if (timers[TIME_OFFLOAD_LATENCY] / tt > 0.07 && _separate_coi == 0)
+	  error->warning(FLERR,
+		 "Leaving a core free can improve performance for offload");
       }
       fprintf(_tscreen, "------------------------------------------------\n");
     }
@@ -549,4 +619,157 @@ void FixIntel::set_offload_affinity()
     _double_buffers->set_off_params(offload_threads, _cop, _separate_buffers);
 }
 
+/* ---------------------------------------------------------------------- */
+
+int FixIntel::set_host_affinity(const int nomp)
+{
+  #ifndef INTEL_OFFLOAD_NOAFFINITY
+  _separate_coi = 1;
+  int rank = comm->me;
+  int node_rank;
+  int ppn = get_ppn(node_rank);
+  int cop = node_rank / (ppn / _ncops);
+
+  // Get a sorted list of logical cores
+  int proc_list[INTEL_MAX_HOST_CORE_COUNT];
+  int ncores;
+  FILE *p;
+  char cmd[512];
+  char readbuf[INTEL_MAX_HOST_CORE_COUNT*5];
+  sprintf(cmd, "lscpu -p=cpu,core,socket | grep -v '#' |"
+	  "sort -t, -k 3,3n -k 2,2n | awk -F, '{print $1}'");
+  p = popen(cmd, "r");
+  if (p == NULL) return -1;
+  ncores = 0;
+  while(fgets(readbuf, 512, p)) {
+    proc_list[ncores] = atoi(readbuf);
+    ncores++;
+  }
+  pclose(p);
+
+  // Sanity checks for core list
+  if (ncores < 2) return -1;
+  int nzero = 0;
+  for (int i = 0; i < ncores; i++) {
+    if (proc_list[i] == 0) nzero++;
+    if (proc_list[i] < 0 || proc_list[i] >= ncores) return -1;
+  }
+  if (nzero > 1) return -1;
+
+  // Determine the OpenMP/MPI configuration
+  char *estring;
+  int nthreads = nomp;
+  if (nthreads == 0) {
+    estring = getenv("OMP_NUM_THREADS");
+    if (estring != NULL) {
+      nthreads = atoi(estring);
+      if (nthreads < 2) nthreads = 1;
+    } else
+      nthreads = 1;
+  }
+
+  // Determine how many logical cores for COI and MPI tasks
+  int coi_cores = 0, mpi_cores;
+  int subscription = nthreads * ppn;
+  if (subscription > ncores) {
+    if (rank == 0)
+      error->warning(FLERR,
+		     "More MPI tasks/OpenMP threads than available cores");
+    return 0;
+  }
+  if (subscription == ncores)
+    _separate_coi = 0;
+
+  if (subscription > ncores / 2) {
+    coi_cores = ncores - subscription;
+    if (coi_cores > INTEL_MAX_COI_CORES) coi_cores = INTEL_MAX_COI_CORES;
+  }
+  mpi_cores = (ncores - coi_cores) / ppn;
+
+  // Get ids of all LWPs that COI spawned and affinitize
+  int lwp = 0, plwp = 0, nlwp = 0, mlwp = 0, fail = 0;
+  cpu_set_t cpuset;
+  pid_t pid = getpid();
+  if (coi_cores) {
+    sprintf(cmd, "ps -Lp %d -o lwp | awk ' (NR > 2) {print}'", pid);
+    p = popen(cmd, "r");
+    if (p == NULL) return -1;
+
+    while(fgets(readbuf, 512, p)) {
+      lwp = atoi(readbuf);
+      int first = coi_cores + node_rank * mpi_cores;
+      CPU_ZERO(&cpuset);
+      for (int i = first; i < first + mpi_cores; i++)
+	CPU_SET(proc_list[i], &cpuset);
+      if (sched_setaffinity(lwp, sizeof(cpu_set_t), &cpuset)) {
+	fail = 1;
+	break;
+      }
+      plwp++;
+    }
+    pclose(p);
+
+    // Do async offload to create COI threads
+    int sig1, sig2;
+    float *buf1;
+    int pragma_size = 1024;
+    buf1 = (float*) malloc(sizeof(float)*pragma_size);
+
+    #pragma offload target (mic:0) \
+      in(buf1:length(pragma_size) alloc_if(1) free_if(0))	\
+      signal(&sig1)
+    {}
+    #pragma offload_wait target(mic:0) wait(&sig1)
+
+    #pragma offload target (mic:0) \
+      out(buf1:length(pragma_size) alloc_if(0) free_if(1))	\
+      signal(&sig2)
+    {}
+    #pragma offload_wait target(mic:0) wait(&sig2)
+    free(buf1);
+
+    p = popen(cmd, "r");
+    if (p == NULL) return -1;
+
+    while(fgets(readbuf, 512, p)) {
+      lwp = atoi(readbuf);
+      nlwp++;
+      if (nlwp <= plwp) continue;
+
+      CPU_ZERO(&cpuset);
+      for(int i=0; i<coi_cores; i++)
+	CPU_SET(proc_list[i], &cpuset);
+
+      if (sched_setaffinity(lwp, sizeof(cpu_set_t), &cpuset)) {
+	fail = 1;
+	break;
+      }
+    }
+    pclose(p);
+    nlwp -= plwp;
+
+    // Get stats on the number of LWPs per process
+    MPI_Reduce(&nlwp, &mlwp, 1, MPI_INT, MPI_MAX, 0, MPI_COMM_WORLD);
+  }
+
+  if (screen && rank == 0) {
+    if (coi_cores)
+      fprintf(screen,"Intel Package: Affinitizing %d Offload Threads to %d Cores\n",
+	      mlwp, coi_cores);
+    fprintf(screen,"Intel Package: Affinitizing MPI Tasks to %d Cores Each\n",mpi_cores);
+  }
+  if (fail) return -1;
+
+  // Affinitize MPI Ranks
+  CPU_ZERO(&cpuset);
+  int first = coi_cores + node_rank * mpi_cores;
+  for (int i = first; i < first+mpi_cores; i++)
+    CPU_SET(proc_list[i], &cpuset);
+  if (sched_setaffinity(pid, sizeof(cpu_set_t), &cpuset))
+    return -1;
+
+  #endif
+  return 0;
+}
+
 #endif
diff --git a/src/USER-INTEL/fix_intel.h b/src/USER-INTEL/fix_intel.h
index a19512b140..f7d985b704 100644
--- a/src/USER-INTEL/fix_intel.h
+++ b/src/USER-INTEL/fix_intel.h
@@ -38,6 +38,8 @@ class FixIntel : public Fix {
   virtual ~FixIntel();
   virtual int setmask();
   virtual void init();
+  virtual void setup(int);
+  void pair_init_check();
 
   // Get all forces, calculation results from coprocesser
   void sync_coprocessor();
@@ -135,7 +137,7 @@ class FixIntel : public Fix {
   int _offload_nlocal, _offload_nall, _offload_min_ghost, _offload_nghost;
   int _host_min_local, _host_min_ghost, _host_nall;
   int _host_used_local, _host_used_ghost;
-  int _separate_buffers, _offload_noghost, _sync_at_pair;
+  int _separate_buffers, _offload_noghost, _sync_at_pair, _separate_coi;
   bool _setup_time_cleared, _timers_allocated;
   void output_timing_data();
   FILE *_tscreen;
@@ -149,6 +151,7 @@ class FixIntel : public Fix {
   int _full_host_list, _cop, _ncops;
 
   int get_ppn(int &);
+  int set_host_affinity(const int);
   #endif
   void check_neighbor_intel();
 
@@ -540,6 +543,14 @@ E: The 'package intel' command is required for /intel styles
 
 Self-explanatory.
 
+W: Could not set host affinity for offload tasks
+
+When using offload to a coprocessor, the application will try to set affinity
+for host MPI tasks and OpenMP threads and will generate a warning if unable
+to do so successfully. In the unsuccessful case, you might wish to set
+affinity outside of the application and performance might suffer if
+hyperthreading is disable on the CPU.
+
 E: Neighbor list overflow, boost neigh_modify one
 
 Increase the value for neigh_modify one to allow for larger allocations for
@@ -578,6 +589,17 @@ E: Currently, cannot use neigh_modify exclude with Intel package.
 
 This is a current restriction of the Intel package.
 
+W: Unknown Intel Compiler Version
+
+The compiler version used to build LAMMPS has not been tested with
+offload to a coprocessor.
+
+W: Unsupported Intel Compiler
+
+The compiler version used to build LAMMPS is not supported when using
+offload to a coprocessor. There could be performance or correctness
+issues. Please use 14.0.1.106 or 15.1.133 or later.
+
 E: Currently, cannot use more than one intel style with hybrid.
 
 Currently, hybrid pair styles can only use the intel suffix for one of the
@@ -589,9 +611,21 @@ The hybrid pair style configuration is not yet supported by the Intel
 package. Support is limited to hybrid/overlay or a hybrid style that does 
 not require a skip list.
 
+W: Leaving a core/node free can improve performance for offload
+
+When each CPU is fully subscribed with MPI tasks and OpenMP threads,
+context switching with threads used for offload can sometimes decrease
+performance. If you see this warning, try using fewer MPI tasks/OpenMP threads
+per node to leave a physical CPU core free on each node.
+
 E: MPI tasks per node must be multiple of offload_cards
 
 For offload to multiple coprocessors on a single node, the Intel package
 requires that each coprocessor is used by the same number of MPI tasks.
 
+W: More MPI tasks/OpenMP threads than available cores
+
+Using more MPI tasks/OpenMP threads than available cores will typically
+decrease performance.
+
 */
diff --git a/src/USER-INTEL/intel_buffers.cpp b/src/USER-INTEL/intel_buffers.cpp
index 1964ca53b1..2f9a39d2f2 100644
--- a/src/USER-INTEL/intel_buffers.cpp
+++ b/src/USER-INTEL/intel_buffers.cpp
@@ -385,7 +385,7 @@ void IntelBuffers<flt_t, acc_t>::set_ntypes(const int ntypes)
     if (_ntypes > 0) {
       #ifdef _LMP_INTEL_OFFLOAD
       flt_t * cutneighsqo = _cutneighsq[0];
-      if (cutneighsqo != 0) {
+      if (_off_threads > 0 && cutneighsqo != 0) {
         #pragma offload_transfer target(mic:_cop) \
           nocopy(cutneighsqo:alloc_if(0) free_if(1))
       }
@@ -396,7 +396,7 @@ void IntelBuffers<flt_t, acc_t>::set_ntypes(const int ntypes)
       lmp->memory->create(_cutneighsq, ntypes, ntypes, "_cutneighsq");
       #ifdef _LMP_INTEL_OFFLOAD
       flt_t * cutneighsqo = _cutneighsq[0];
-      if (cutneighsqo != NULL) {
+      if (_off_threads > 0 && cutneighsqo != NULL) {
         #pragma offload_transfer target(mic:_cop) \
           nocopy(cutneighsqo:length(ntypes * ntypes) alloc_if(1) free_if(0))
       }
diff --git a/src/USER-INTEL/intel_preprocess.h b/src/USER-INTEL/intel_preprocess.h
index da68ecc934..9dfb3a20e0 100644
--- a/src/USER-INTEL/intel_preprocess.h
+++ b/src/USER-INTEL/intel_preprocess.h
@@ -61,6 +61,8 @@ enum {TIME_PACK, TIME_HOST_NEIGHBOR, TIME_HOST_PAIR, TIME_OFFLOAD_NEIGHBOR,
 #define INTEL_NBOR_PAD INTEL_VECTOR_WIDTH
 #define INTEL_LB_MEAN_WEIGHT 0.1
 #define INTEL_BIGP 1e15
+#define INTEL_MAX_HOST_CORE_COUNT 512
+#define INTEL_MAX_COI_CORES 2
 
 #define IP_PRE_get_stride(stride, n, datasize, torque)	\
   {								\
diff --git a/src/USER-INTEL/pair_gayberne_intel.cpp b/src/USER-INTEL/pair_gayberne_intel.cpp
index aae42a7145..da58be8b75 100644
--- a/src/USER-INTEL/pair_gayberne_intel.cpp
+++ b/src/USER-INTEL/pair_gayberne_intel.cpp
@@ -893,20 +893,17 @@ void PairGayBerneIntel::init_style()
   fix = static_cast<FixIntel *>(modify->fix[ifix]);
 
   #ifdef _LMP_INTEL_OFFLOAD
-  fix->set_offload_affinity();
   if (force->newton_pair) fix->set_offload_noghost(1);
   _cop = fix->coprocessor_number();
   #endif
-  if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
-    fix->get_mixed_buffers()->free_all_nbor_buffers();
+
+  fix->pair_init_check();
+  if (fix->precision() == FixIntel::PREC_MODE_MIXED)
     pack_force_const(force_const_single, fix->get_mixed_buffers());
-  } else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
-    fix->get_double_buffers()->free_all_nbor_buffers();
+  else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE)
     pack_force_const(force_const_double, fix->get_double_buffers());
-  } else {
-    fix->get_single_buffers()->free_all_nbor_buffers();
+  else
     pack_force_const(force_const_single, fix->get_single_buffers());
-  }
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp b/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp
index 8d23e8f589..4e45c078fa 100644
--- a/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp
+++ b/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp
@@ -489,19 +489,16 @@ void PairLJCharmmCoulLongIntel::init_style()
   fix = static_cast<FixIntel *>(modify->fix[ifix]);
   
   #ifdef _LMP_INTEL_OFFLOAD
-  fix->set_offload_affinity();
   _cop = fix->coprocessor_number();
   #endif
-  if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
-    fix->get_mixed_buffers()->free_all_nbor_buffers();
+
+  fix->pair_init_check();
+  if (fix->precision() == FixIntel::PREC_MODE_MIXED)
     pack_force_const(force_const_single, fix->get_mixed_buffers());
-  } else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
-    fix->get_double_buffers()->free_all_nbor_buffers();
+  else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE)
     pack_force_const(force_const_double, fix->get_double_buffers());
-  } else {
-    fix->get_single_buffers()->free_all_nbor_buffers();
+  else
     pack_force_const(force_const_single, fix->get_single_buffers());
-  }
 }
 
 template <class flt_t, class acc_t>
diff --git a/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp b/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp
index 582ad7eb85..b60f96d4e8 100644
--- a/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp
+++ b/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp
@@ -456,19 +456,16 @@ void PairLJCutCoulLongIntel::init_style()
   fix = static_cast<FixIntel *>(modify->fix[ifix]);
   
   #ifdef _LMP_INTEL_OFFLOAD
-  fix->set_offload_affinity();
   _cop = fix->coprocessor_number();
   #endif
-  if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
-    fix->get_mixed_buffers()->free_all_nbor_buffers();
+
+  fix->pair_init_check();
+  if (fix->precision() == FixIntel::PREC_MODE_MIXED)
     pack_force_const(force_const_single, fix->get_mixed_buffers());
-  } else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
-    fix->get_double_buffers()->free_all_nbor_buffers();
+  else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE)
     pack_force_const(force_const_double, fix->get_double_buffers());
-  } else {
-    fix->get_single_buffers()->free_all_nbor_buffers();
+  else
     pack_force_const(force_const_single, fix->get_single_buffers());
-  }
 }
 
 template <class flt_t, class acc_t>
diff --git a/src/USER-INTEL/pair_lj_cut_intel.cpp b/src/USER-INTEL/pair_lj_cut_intel.cpp
index 897abdde53..b777e60f91 100644
--- a/src/USER-INTEL/pair_lj_cut_intel.cpp
+++ b/src/USER-INTEL/pair_lj_cut_intel.cpp
@@ -336,16 +336,14 @@ void PairLJCutIntel::init_style()
     error->all(FLERR,
           "Offload for lj/cut/intel is not yet available. Set balance to 0.");
   #endif
-  if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
-    fix->get_mixed_buffers()->free_all_nbor_buffers();
+
+  fix->pair_init_check();
+  if (fix->precision() == FixIntel::PREC_MODE_MIXED)
     pack_force_const(force_const_single, fix->get_mixed_buffers());
-  } else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
-    fix->get_double_buffers()->free_all_nbor_buffers();
+  else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE)
     pack_force_const(force_const_double, fix->get_double_buffers());
-  } else {
-    fix->get_single_buffers()->free_all_nbor_buffers();
+  else
     pack_force_const(force_const_single, fix->get_single_buffers());
-  }
 }
 
 /* ---------------------------------------------------------------------- */
-- 
GitLab


From f6b81b0881d518f579f8f7db8603bef3e753a0a6 Mon Sep 17 00:00:00 2001
From: athomps <athomps@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 22 Dec 2014 22:42:09 +0000
Subject: [PATCH 032/479] Added logfreq2

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12852 f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
 doc/variable.html | 28 ++++++++++----
 doc/variable.txt  | 20 ++++++++--
 src/variable.cpp  | 98 ++++++++++++++++++++++++++++++++++++++++-------
 3 files changed, 121 insertions(+), 25 deletions(-)

diff --git a/doc/variable.html b/doc/variable.html
index edd0202610..d8614d7fc3 100644
--- a/doc/variable.html
+++ b/doc/variable.html
@@ -54,7 +54,9 @@
     math functions = sqrt(x), exp(x), ln(x), log(x), abs(x),
                      sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), atan2(y,x),
                      random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x)
-                     ramp(x,y), stagger(x,y), logfreq(x,y,z), stride(x,y,z), stride2(x,y,z,a,b,c), vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z)
+                     ramp(x,y), stagger(x,y), logfreq(x,y,z), logfreq2(x,y,z), 
+		     stride(x,y,z), stride2(x,y,z,a,b,c), 
+		     vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z)
     group functions = count(group), mass(group), charge(group),
 		      xcm(group,dim), vcm(group,dim), fcm(group,dim),
 		      bound(group,dir), gyration(group), ke(group),
@@ -372,13 +374,13 @@ operators, math functions, group functions, region functions, atom
 values, atom vectors, compute references, fix references, and
 references to other variables.
 </P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
+<DIV ALIGN=center><TABLE  WIDTH="0%"  BORDER=1 >
 <TR><TD >Number</TD><TD > 0.2, 100, 1.0e20, -15.4, etc</TD></TR>
 <TR><TD >Constant</TD><TD > PI</TD></TR>
 <TR><TD >Thermo keywords</TD><TD > vol, pe, ebond, etc</TD></TR>
 <TR><TD >Math operators</TD><TD > (), -x, x+y, x-y, x*y, x/y, x^y, x%y, </TD></TR>
 <TR><TD >Math operators</TD><TD > (), -x, x+y, x-y, x*y, x/y, x^y, x%y, x == y, x != y, x &lt y, x &lt= y, x &gt y, x &gt= y, x && y, x || y, !x</TD></TR>
-<TR><TD >Math functions</TD><TD > sqrt(x), exp(x), ln(x), log(x), abs(x), sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), atan2(y,x), random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x), ramp(x,y), stagger(x,y), logfreq(x,y,z), stride(x,y,z), stride2(x,y,z,a,b,c), vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z)</TD></TR>
+<TR><TD >Math functions</TD><TD > sqrt(x), exp(x), ln(x), log(x), abs(x), sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), atan2(y,x), random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x), ramp(x,y), stagger(x,y), logfreq(x,y,z), logfreq2(x,y,z), stride(x,y,z), stride2(x,y,z,a,b,c), vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z)</TD></TR>
 <TR><TD >Group functions</TD><TD > count(ID), mass(ID), charge(ID), xcm(ID,dim),                  vcm(ID,dim), fcm(ID,dim), bound(ID,dir), 		 gyration(ID), ke(ID), angmom(ID,dim), torque(ID,dim), 		 inertia(ID,dimdim), omega(ID,dim)</TD></TR>
 <TR><TD >Region functions</TD><TD > count(ID,IDR), mass(ID,IDR), charge(ID,IDR), 		  xcm(ID,dim,IDR), vcm(ID,dim,IDR), fcm(ID,dim,IDR), 		  bound(ID,dir,IDR), gyration(ID,IDR), ke(ID,IDR), 		  angmom(ID,dim,IDR), torque(ID,dim,IDR),                   inertia(ID,dimdim,IDR), omega(ID,dim,IDR)</TD></TR>
 <TR><TD >Special functions</TD><TD > sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x)</TD></TR>
@@ -531,8 +533,9 @@ command, it will generate the sequence of output timesteps:
 </PRE>
 <P>The logfreq(x,y,z) function uses the current timestep to generate a
 new timestep.  X,y,z > 0 and y < z are required.  The generated
-timesteps increase in a logarithmic fashion, as the sequence
-x,2x,3x,...y*x,z*x,2*z*x,3*z*x,...y*z*x,z*z*x,2*z*x*x,etc.  For any
+timesteps are gridpoints on a base-z logarithmic scale
+i.e. they follow the sequence 
+x,2x,3x,...y*x,x*z,2x*z,3x*z,...y*x*z,x*z^2,2x*z^2,etc.  For any
 current timestep, the next timestep in the sequence is returned.  Thus
 if logfreq(100,4,10) is used in a variable by the <A HREF = "dump_modify.html">dump_modify
 every</A> command, it will generate the sequence of
@@ -540,6 +543,15 @@ output timesteps:
 </P>
 <PRE>100,200,300,400,1000,2000,3000,4000,10000,20000,etc 
 </PRE>
+<P>The logfreq2(x,y,z) function is similar to logfreq, except 
+the y timesteps generated on the range [x,x*z) are always 
+evenly spaced, and y < z is not required. 
+Thus, if logfreq2(100,18,10) is used in a variable by the 
+<A HREF = "dump_modify.html">dump_modify every</A> command, it will generate 
+the sequence of output timesteps:
+</P>
+<PRE>100,150,200,...950,1000,1500,2000,...9500,10000,15000,etc 
+</PRE>
 <P>The stride(x,y,z) function uses the current timestep to generate a new
 timestep.  X,y >= 0 and z > 0 and x <= y are required.  The generated
 timesteps increase in increments of z, from x to y, i.e. it generates
@@ -773,7 +785,7 @@ kind of values they produce.
 There is no ambiguity as to what a reference means, since computes
 only produce global or per-atom quantities, never both.
 </P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
+<DIV ALIGN=center><TABLE  WIDTH="0%"  BORDER=1 >
 <TR><TD >c_ID</TD><TD > global scalar, or per-atom vector</TD></TR>
 <TR><TD >c_ID[I]</TD><TD > Ith element of global vector, or atom I's value in per-atom vector, or Ith column from per-atom array</TD></TR>
 <TR><TD >c_ID[I][J]</TD><TD > I,J element of global array, or atom I's Jth value in per-atom array 
@@ -810,7 +822,7 @@ compute references listed in the above table, where "c_" is replaced
 by "f_".  Again, there is no ambiguity as to what a reference means,
 since fixes only produce global or per-atom quantities, never both.
 </P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
+<DIV ALIGN=center><TABLE  WIDTH="0%"  BORDER=1 >
 <TR><TD >f_ID</TD><TD > global scalar, or per-atom vector</TD></TR>
 <TR><TD >f_ID[I]</TD><TD > Ith element of global vector, or atom I's value in per-atom vector, or Ith column from per-atom array</TD></TR>
 <TR><TD >f_ID[I][J]</TD><TD > I,J element of global array, or atom I's Jth value in per-atom array 
@@ -856,7 +868,7 @@ other atom-style or atomfile-style variables.
 There is no ambiguity as to what a reference means, since variables
 produce only a global scalar or a per-atom vector, never both.
 </P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
+<DIV ALIGN=center><TABLE  WIDTH="0%"  BORDER=1 >
 <TR><TD >v_name</TD><TD > scalar, or per-atom vector</TD></TR>
 <TR><TD >v_name[I]</TD><TD > atom I's value in per-atom vector 
 </TD></TR></TABLE></DIV>
diff --git a/doc/variable.txt b/doc/variable.txt
index 6909908003..c546e009ca 100644
--- a/doc/variable.txt
+++ b/doc/variable.txt
@@ -49,7 +49,9 @@ style = {delete} or {index} or {loop} or {world} or {universe} or {uloop} or {st
     math functions = sqrt(x), exp(x), ln(x), log(x), abs(x),
                      sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), atan2(y,x),
                      random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x)
-                     ramp(x,y), stagger(x,y), logfreq(x,y,z), stride(x,y,z), stride2(x,y,z,a,b,c), vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z)
+                     ramp(x,y), stagger(x,y), logfreq(x,y,z), logfreq2(x,y,z), 
+		     stride(x,y,z), stride2(x,y,z,a,b,c), 
+		     vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z)
     group functions = count(group), mass(group), charge(group),
 		      xcm(group,dim), vcm(group,dim), fcm(group,dim),
 		      bound(group,dir), gyration(group), ke(group),
@@ -371,7 +373,7 @@ Constant: PI
 Thermo keywords: vol, pe, ebond, etc
 Math operators: (), -x, x+y, x-y, x*y, x/y, x^y, x%y, 
 Math operators: (), -x, x+y, x-y, x*y, x/y, x^y, x%y, x == y, x != y, x &lt y, x &lt= y, x &gt y, x &gt= y, x && y, x || y, !x
-Math functions: sqrt(x), exp(x), ln(x), log(x), abs(x), sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), atan2(y,x), random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x), ramp(x,y), stagger(x,y), logfreq(x,y,z), stride(x,y,z), stride2(x,y,z,a,b,c), vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z)
+Math functions: sqrt(x), exp(x), ln(x), log(x), abs(x), sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), atan2(y,x), random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x), ramp(x,y), stagger(x,y), logfreq(x,y,z), logfreq2(x,y,z), stride(x,y,z), stride2(x,y,z,a,b,c), vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z)
 Group functions: count(ID), mass(ID), charge(ID), xcm(ID,dim), \
                  vcm(ID,dim), fcm(ID,dim), bound(ID,dir), \
 		 gyration(ID), ke(ID), angmom(ID,dim), torque(ID,dim), \
@@ -531,8 +533,9 @@ command, it will generate the sequence of output timesteps:
 
 The logfreq(x,y,z) function uses the current timestep to generate a
 new timestep.  X,y,z > 0 and y < z are required.  The generated
-timesteps increase in a logarithmic fashion, as the sequence
-x,2x,3x,...y*x,z*x,2*z*x,3*z*x,...y*z*x,z*z*x,2*z*x*x,etc.  For any
+timesteps are gridpoints on a base-z logarithmic scale
+i.e. they follow the sequence 
+x,2x,3x,...y*x,x*z,2x*z,3x*z,...y*x*z,x*z^2,2x*z^2,etc.  For any
 current timestep, the next timestep in the sequence is returned.  Thus
 if logfreq(100,4,10) is used in a variable by the "dump_modify
 every"_dump_modify.html command, it will generate the sequence of
@@ -540,6 +543,15 @@ output timesteps:
 
 100,200,300,400,1000,2000,3000,4000,10000,20000,etc :pre
 
+The logfreq2(x,y,z) function is similar to logfreq, except 
+the y timesteps generated on the range \[x,x*z) are always 
+evenly spaced, and y < z is not required. 
+Thus, if logfreq2(100,18,10) is used in a variable by the 
+"dump_modify every"_dump_modify.html command, it will generate 
+the sequence of output timesteps:
+
+100,150,200,...950,1000,1500,2000,...9500,10000,15000,etc :pre
+
 The stride(x,y,z) function uses the current timestep to generate a new
 timestep.  X,y >= 0 and z > 0 and x <= y are required.  The generated
 timesteps increase in increments of z, from x to y, i.e. it generates
diff --git a/src/variable.cpp b/src/variable.cpp
index c86135a11b..64ace21ed1 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -60,8 +60,8 @@ enum{ARG,OP};
 enum{DONE,ADD,SUBTRACT,MULTIPLY,DIVIDE,CARAT,MODULO,UNARY,
      NOT,EQ,NE,LT,LE,GT,GE,AND,OR,
      SQRT,EXP,LN,LOG,ABS,SIN,COS,TAN,ASIN,ACOS,ATAN,ATAN2,
-     RANDOM,NORMAL,CEIL,FLOOR,ROUND,RAMP,STAGGER,LOGFREQ,STRIDE,STRIDE2,
-     VDISPLACE,SWIGGLE,CWIGGLE,GMASK,RMASK,GRMASK,
+     RANDOM,NORMAL,CEIL,FLOOR,ROUND,RAMP,STAGGER,LOGFREQ,LOGFREQ2,
+     STRIDE,STRIDE2,VDISPLACE,SWIGGLE,CWIGGLE,GMASK,RMASK,GRMASK,
      VALUE,ATOMARRAY,TYPEARRAY,INTARRAY,BIGINTARRAY};
 
 // customize by adding a special function
@@ -1758,7 +1758,7 @@ double Variable::evaluate(char *str, Tree **tree)
 
 /* ----------------------------------------------------------------------
    one-time collapse of an atom-style variable parse tree
-   tree was created by one-time parsing of formula string via evaulate()
+   tree was created by one-time parsing of formula string via evaluate()
    only keep tree nodes that depend on 
      ATOMARRAY, TYPEARRAY, INTARRAY, BIGINTARRAY
    remainder is converted to single VALUE
@@ -1766,8 +1766,8 @@ double Variable::evaluate(char *str, Tree **tree)
    customize by adding a function:
      sqrt(),exp(),ln(),log(),abs(),sin(),cos(),tan(),asin(),acos(),atan(),
      atan2(y,x),random(x,y,z),normal(x,y,z),ceil(),floor(),round(),
-     ramp(x,y),stagger(x,y),logfreq(x,y,z),stride(x,y,z),
-     vdisplace(x,y),swiggle(x,y,z),cwiggle(x,y,z),
+     ramp(x,y),stagger(x,y),logfreq(x,y,z),logfreq2(x,y,z),
+     stride(x,y,z),vdisplace(x,y),swiggle(x,y,z),cwiggle(x,y,z),
      gmask(x),rmask(x),grmask(x,y)
 ---------------------------------------------------------------------- */
 
@@ -2139,6 +2139,30 @@ double Variable::collapse_tree(Tree *tree)
     return tree->value;
   }
 
+  if (tree->type == LOGFREQ2) {
+    int ivalue1 = static_cast<int> (collapse_tree(tree->first));
+    int ivalue2 = static_cast<int> (collapse_tree(tree->second));
+    int ivalue3 = static_cast<int> (collapse_tree(tree->extra[0]));
+    if (tree->first->type != VALUE || tree->second->type != VALUE ||
+        tree->extra[0]->type != VALUE) return 0.0;
+    tree->type = VALUE;
+    if (ivalue1 <= 0 || ivalue2 <= 0 || ivalue3 <= 0 )
+      error->all(FLERR,"Invalid math function in variable formula");
+    if (update->ntimestep < ivalue1) tree->value = ivalue1;
+    else {
+      tree->value = ivalue1;
+      double delta = ivalue1*(ivalue3-1.0)/ivalue2;
+      int count = 0;
+      while (update->ntimestep >= tree->value) {
+	tree->value += delta;
+	count++;
+	if (count % ivalue2 == 0) delta *= ivalue3;
+      }
+    }
+    tree->value = ceil(tree->value);
+    return tree->value;
+  }
+
   if (tree->type == STRIDE) {
     int ivalue1 = static_cast<int> (collapse_tree(tree->first));
     int ivalue2 = static_cast<int> (collapse_tree(tree->second));
@@ -2252,9 +2276,9 @@ double Variable::collapse_tree(Tree *tree)
    customize by adding a function:
      sqrt(),exp(),ln(),log(),sin(),cos(),tan(),asin(),acos(),atan(),
      atan2(y,x),random(x,y,z),normal(x,y,z),ceil(),floor(),round(),
-     ramp(x,y),stagger(x,y),logfreq(x,y,z),stride(x,y,z),
-     vdisplace(x,y),swiggle(x,y,z),cwiggle(x,y,z),
-     gmask(x),rmask(x),grmask(x,y)
+     ramp(x,y),stagger(x,y),logfreq(x,y,z),logfreq2(x,y,z),
+     stride(x,y,z),stride2(x,y,z),vdisplace(x,y),swiggle(x,y,z),
+     cwiggle(x,y,z),gmask(x),rmask(x),grmask(x,y)
 ---------------------------------------------------------------------- */
 
 double Variable::eval_tree(Tree *tree, int i)
@@ -2446,6 +2470,27 @@ double Variable::eval_tree(Tree *tree, int i)
     return arg;
   }
 
+  if (tree->type == LOGFREQ2) {
+    int ivalue1 = static_cast<int> (eval_tree(tree->first,i));
+    int ivalue2 = static_cast<int> (eval_tree(tree->second,i));
+    int ivalue3 = static_cast<int> (eval_tree(tree->extra[0],i));
+    if (ivalue1 <= 0 || ivalue2 <= 0 || ivalue3 <= 0 )
+      error->all(FLERR,"Invalid math function in variable formula");
+    if (update->ntimestep < ivalue1) arg = ivalue1;
+    else {
+      arg = ivalue1;
+      double delta = ivalue1*(ivalue3-1.0)/ivalue2;
+      int count = 0;
+      while (update->ntimestep >= arg) {
+	arg += delta;
+	count++;
+	if (count % ivalue2 == 0) delta *= ivalue3;
+      }
+    }
+    arg = ceil(arg);
+    return arg;
+  }
+
   if (tree->type == STRIDE) {
     int ivalue1 = static_cast<int> (eval_tree(tree->first,i));
     int ivalue2 = static_cast<int> (eval_tree(tree->second,i));
@@ -2671,8 +2716,9 @@ tagint Variable::int_between_brackets(char *&ptr, int varallow)
    customize by adding a math function:
      sqrt(),exp(),ln(),log(),abs(),sin(),cos(),tan(),asin(),acos(),atan(),
      atan2(y,x),random(x,y,z),normal(x,y,z),ceil(),floor(),round(),
-     ramp(x,y),stagger(x,y),logfreq(x,y,z),stride(x,y,z),stride2(x,y,z,a,b,c),
-     vdisplace(x,y),swiggle(x,y,z),cwiggle(x,y,z)
+     ramp(x,y),stagger(x,y),logfreq(x,y,z),logfreq2(x,y,z),
+     stride(x,y,z),stride2(x,y,z,a,b,c),vdisplace(x,y),swiggle(x,y,z),
+     cwiggle(x,y,z)
 ------------------------------------------------------------------------- */
 
 int Variable::math_function(char *word, char *contents, Tree **tree,
@@ -2691,9 +2737,10 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
       strcmp(word,"normal") && strcmp(word,"ceil") &&
       strcmp(word,"floor") && strcmp(word,"round") &&
       strcmp(word,"ramp") && strcmp(word,"stagger") &&
-      strcmp(word,"logfreq") && strcmp(word,"stride") &&
-      strcmp(word,"stride2") && strcmp(word,"vdisplace") &&
-      strcmp(word,"swiggle") && strcmp(word,"cwiggle"))
+      strcmp(word,"logfreq") && strcmp(word,"logfreq2") && 
+      strcmp(word,"stride") && strcmp(word,"stride2") && 
+      strcmp(word,"vdisplace") && strcmp(word,"swiggle") && 
+      strcmp(word,"cwiggle"))
     return 0;
 
   // parse contents for comma-separated args
@@ -2924,6 +2971,31 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
       argstack[nargstack++] = value;
     }
 
+  } else if (strcmp(word,"logfreq2") == 0) {
+    if (narg != 3)
+      error->all(FLERR,"Invalid math function in variable formula");
+    if (tree) newtree->type = LOGFREQ2;
+    else {
+      int ivalue1 = static_cast<int> (value1);
+      int ivalue2 = static_cast<int> (value2);
+      int ivalue3 = static_cast<int> (values[0]);
+      if (ivalue1 <= 0 || ivalue2 <= 0 || ivalue3 <= 0 )
+        error->all(FLERR,"Invalid math function in variable formula");
+      double value;
+      if (update->ntimestep < ivalue1) value = ivalue1;
+      else {
+        value = ivalue1;
+	double delta = ivalue1*(ivalue3-1.0)/ivalue2;
+	int count = 0;
+        while (update->ntimestep >= value) {
+	  value += delta;
+	  count++;
+	  if (count % ivalue2 == 0) delta *= ivalue3;
+	}
+      }
+      argstack[nargstack++] = ceil(value);
+    }
+
   } else if (strcmp(word,"stride") == 0) {
     if (narg != 3)
       error->all(FLERR,"Invalid math function in variable formula");
-- 
GitLab


From b43dc0e05fc750658c5b49e9f0bcb8d017d9614f Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 22 Dec 2014 23:37:18 +0000
Subject: [PATCH 033/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12853
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/variable.html | 34 ++++++++++++++++++----------------
 doc/variable.txt  | 26 ++++++++++++++------------
 2 files changed, 32 insertions(+), 28 deletions(-)

diff --git a/doc/variable.html b/doc/variable.html
index d8614d7fc3..0efada5337 100644
--- a/doc/variable.html
+++ b/doc/variable.html
@@ -374,7 +374,7 @@ operators, math functions, group functions, region functions, atom
 values, atom vectors, compute references, fix references, and
 references to other variables.
 </P>
-<DIV ALIGN=center><TABLE  WIDTH="0%"  BORDER=1 >
+<DIV ALIGN=center><TABLE  BORDER=1 >
 <TR><TD >Number</TD><TD > 0.2, 100, 1.0e20, -15.4, etc</TD></TR>
 <TR><TD >Constant</TD><TD > PI</TD></TR>
 <TR><TD >Thermo keywords</TD><TD > vol, pe, ebond, etc</TD></TR>
@@ -533,22 +533,24 @@ command, it will generate the sequence of output timesteps:
 </PRE>
 <P>The logfreq(x,y,z) function uses the current timestep to generate a
 new timestep.  X,y,z > 0 and y < z are required.  The generated
-timesteps are gridpoints on a base-z logarithmic scale
-i.e. they follow the sequence 
-x,2x,3x,...y*x,x*z,2x*z,3x*z,...y*x*z,x*z^2,2x*z^2,etc.  For any
-current timestep, the next timestep in the sequence is returned.  Thus
-if logfreq(100,4,10) is used in a variable by the <A HREF = "dump_modify.html">dump_modify
-every</A> command, it will generate the sequence of
+timesteps are on a base-z logarithmic scale, starting with x, and the
+y value is how many of the z-1 possible timesteps within one
+logarithmic interval are generated.  I.e. the timesteps follow the
+sequence x,2x,3x,...y*x,x*z,2x*z,3x*z,...y*x*z,x*z^2,2x*z^2,etc.  For
+any current timestep, the next timestep in the sequence is returned.
+Thus if logfreq(100,4,10) is used in a variable by the <A HREF = "dump_modify.html">dump_modify
+every</A> command, it will generate this sequence of
 output timesteps:
 </P>
 <PRE>100,200,300,400,1000,2000,3000,4000,10000,20000,etc 
 </PRE>
-<P>The logfreq2(x,y,z) function is similar to logfreq, except 
-the y timesteps generated on the range [x,x*z) are always 
-evenly spaced, and y < z is not required. 
-Thus, if logfreq2(100,18,10) is used in a variable by the 
-<A HREF = "dump_modify.html">dump_modify every</A> command, it will generate 
-the sequence of output timesteps:
+<P>The logfreq2(x,y,z) function is similar to logfreq, except a single
+logarithmic interval is divided into y equally-spaced timesteps and
+all of them are output.  Y < z is not required.  Thus, if
+logfreq2(100,18,10) is used in a variable by the <A HREF = "dump_modify.html">dump_modify
+every</A> command, then the interval between 100 and
+1000 is divided as 900/18 = 50 steps, and it will generate the
+sequence of output timesteps:
 </P>
 <PRE>100,150,200,...950,1000,1500,2000,...9500,10000,15000,etc 
 </PRE>
@@ -785,7 +787,7 @@ kind of values they produce.
 There is no ambiguity as to what a reference means, since computes
 only produce global or per-atom quantities, never both.
 </P>
-<DIV ALIGN=center><TABLE  WIDTH="0%"  BORDER=1 >
+<DIV ALIGN=center><TABLE  BORDER=1 >
 <TR><TD >c_ID</TD><TD > global scalar, or per-atom vector</TD></TR>
 <TR><TD >c_ID[I]</TD><TD > Ith element of global vector, or atom I's value in per-atom vector, or Ith column from per-atom array</TD></TR>
 <TR><TD >c_ID[I][J]</TD><TD > I,J element of global array, or atom I's Jth value in per-atom array 
@@ -822,7 +824,7 @@ compute references listed in the above table, where "c_" is replaced
 by "f_".  Again, there is no ambiguity as to what a reference means,
 since fixes only produce global or per-atom quantities, never both.
 </P>
-<DIV ALIGN=center><TABLE  WIDTH="0%"  BORDER=1 >
+<DIV ALIGN=center><TABLE  BORDER=1 >
 <TR><TD >f_ID</TD><TD > global scalar, or per-atom vector</TD></TR>
 <TR><TD >f_ID[I]</TD><TD > Ith element of global vector, or atom I's value in per-atom vector, or Ith column from per-atom array</TD></TR>
 <TR><TD >f_ID[I][J]</TD><TD > I,J element of global array, or atom I's Jth value in per-atom array 
@@ -868,7 +870,7 @@ other atom-style or atomfile-style variables.
 There is no ambiguity as to what a reference means, since variables
 produce only a global scalar or a per-atom vector, never both.
 </P>
-<DIV ALIGN=center><TABLE  WIDTH="0%"  BORDER=1 >
+<DIV ALIGN=center><TABLE  BORDER=1 >
 <TR><TD >v_name</TD><TD > scalar, or per-atom vector</TD></TR>
 <TR><TD >v_name[I]</TD><TD > atom I's value in per-atom vector 
 </TD></TR></TABLE></DIV>
diff --git a/doc/variable.txt b/doc/variable.txt
index c546e009ca..30d9da6525 100644
--- a/doc/variable.txt
+++ b/doc/variable.txt
@@ -533,22 +533,24 @@ command, it will generate the sequence of output timesteps:
 
 The logfreq(x,y,z) function uses the current timestep to generate a
 new timestep.  X,y,z > 0 and y < z are required.  The generated
-timesteps are gridpoints on a base-z logarithmic scale
-i.e. they follow the sequence 
-x,2x,3x,...y*x,x*z,2x*z,3x*z,...y*x*z,x*z^2,2x*z^2,etc.  For any
-current timestep, the next timestep in the sequence is returned.  Thus
-if logfreq(100,4,10) is used in a variable by the "dump_modify
-every"_dump_modify.html command, it will generate the sequence of
+timesteps are on a base-z logarithmic scale, starting with x, and the
+y value is how many of the z-1 possible timesteps within one
+logarithmic interval are generated.  I.e. the timesteps follow the
+sequence x,2x,3x,...y*x,x*z,2x*z,3x*z,...y*x*z,x*z^2,2x*z^2,etc.  For
+any current timestep, the next timestep in the sequence is returned.
+Thus if logfreq(100,4,10) is used in a variable by the "dump_modify
+every"_dump_modify.html command, it will generate this sequence of
 output timesteps:
 
 100,200,300,400,1000,2000,3000,4000,10000,20000,etc :pre
 
-The logfreq2(x,y,z) function is similar to logfreq, except 
-the y timesteps generated on the range \[x,x*z) are always 
-evenly spaced, and y < z is not required. 
-Thus, if logfreq2(100,18,10) is used in a variable by the 
-"dump_modify every"_dump_modify.html command, it will generate 
-the sequence of output timesteps:
+The logfreq2(x,y,z) function is similar to logfreq, except a single
+logarithmic interval is divided into y equally-spaced timesteps and
+all of them are output.  Y < z is not required.  Thus, if
+logfreq2(100,18,10) is used in a variable by the "dump_modify
+every"_dump_modify.html command, then the interval between 100 and
+1000 is divided as 900/18 = 50 steps, and it will generate the
+sequence of output timesteps:
 
 100,150,200,...950,1000,1500,2000,...9500,10000,15000,etc :pre
 
-- 
GitLab


From 0f810003a1749d933b97b2f9758ec6c2aa373263 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 22 Dec 2014 23:37:27 +0000
Subject: [PATCH 034/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12854
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index 8d20810c46..d75dd9d689 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "19 Dec 2014"
+#define LAMMPS_VERSION "22 Dec 2014"
-- 
GitLab


From 31b5481be2716bc2dd97031a97bfc99ebcb535d8 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 22 Dec 2014 23:37:30 +0000
Subject: [PATCH 035/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12855
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index 98796790cd..6640bb291c 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="19 Dec 2014 version">
+<META NAME="docnumber" CONTENT="22 Dec 2014 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>19 Dec 2014 version 
+<CENTER><H4>22 Dec 2014 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index 561d4ca207..5c6a8b9a9b 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="19 Dec 2014 version">
+<META NAME="docnumber" CONTENT="22 Dec 2014 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-19 Dec 2014 version :c,h4
+22 Dec 2014 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From 32f47e4a99265fd348dbc1aec45711b61d7790e6 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 5 Jan 2015 15:40:07 +0000
Subject: [PATCH 036/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12858
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/pair_srp.html | 22 ++++++++++++++--------
 doc/pair_srp.txt  | 22 ++++++++++++++--------
 2 files changed, 28 insertions(+), 16 deletions(-)

diff --git a/doc/pair_srp.html b/doc/pair_srp.html
index af2a3218c1..7761a0bfd3 100644
--- a/doc/pair_srp.html
+++ b/doc/pair_srp.html
@@ -19,7 +19,7 @@
 
 <LI>bond_type = bond type to apply SRP interactions 
 
-<LI>dist = <I>min</I> or <I>mid</I> 
+<LI>distance = <I>min</I> or <I>mid</I> 
 
 <LI>zero or more keyword/value pairs may be appended 
 
@@ -36,7 +36,12 @@ pair_coeff 1 1 dpd 60.0 4.5 1.0
 pair_coeff 1 2 none 
 pair_coeff 2 2 srp 100.0 0.8 
 </PRE>
-<PRE>pair_style hybrid srp 0.8 1 mid exclude yes
+<PRE>pair_style hybrid dpd 1.0 1.0 12345 srp 0.8 1 min exclude yes
+pair_coeff 1 1 dpd 60.0 50 1.0 
+pair_coeff 1 2 none 
+pair_coeff 2 2 srp 40.0 
+</PRE>
+<PRE>pair_style hybrid srp 0.8 2 mid 
 pair_coeff 1 1 none 
 pair_coeff 1 2 none 
 pair_coeff 2 2 srp 100.0 0.8 
@@ -74,7 +79,7 @@ the data file or restart file read by the <A HREF = "read_data.html">read_data</
 or <A HREF = "read_restart.html">read_restart</A> commands:
 </P>
 <UL><LI><I>C</I> (force units)
-<LI><I>Rc</I> (distance units) 
+<LI><I>rc</I> (distance units) 
 </UL>
 <P>The last coefficient is optional. If not specified, the global cutoff
 is used.
@@ -95,15 +100,16 @@ there are no regular atoms of <I>bptype</I>.
 </P>
 <P>The optional <I>exclude</I> keyword determines if forces are computed
 between first neighbor (directly connected) bonds.  For a setting of
-<I>yes</I> they are, for <I>no</I> they are not.
+<I>no</I>, first neighbor forces are computed; for <I>yes</I> they are not computed. A setting of <I>no</I>
+cannot be used with the <I>min</I> option for distance calculation because the the minimum distance between 
+directly connected bonds is zero.
 </P>
 <P>Pair style <I>srp</I> turns off normalization of thermodynamic properties
 by particle number, as if the command <A HREF = "thermo_modify.html">thermo_modify norm
-no</A> had been issued.  A warning will be given if
-this setting is overridden in the input script.
+no</A> had been issued.  
 </P>
 <P>The pairwise energy associated with style <I>srp</I> is shifted to be zero
-at the cutoff distance <I>Rc</I>.
+at the cutoff distance <I>rc</I>.
 </P>
 <HR>
 
@@ -158,7 +164,7 @@ for non-bonded interactions.
 
 <A NAME = "Sirk"></A>
 
-<P><B>(Sirk)</B> Sirk TW, Slizoberg YR, Brennan JK, Lisal M, Andzelm JW, J
+<P><B>(Sirk)</B> Sirk TW, Sliozberg YR, Brennan JK, Lisal M, Andzelm JW, J
 Chem Phys, 136 (13) 134903, 2012.
 </P>
 </HTML>
diff --git a/doc/pair_srp.txt b/doc/pair_srp.txt
index 26eb921b18..2944979a72 100644
--- a/doc/pair_srp.txt
+++ b/doc/pair_srp.txt
@@ -14,7 +14,7 @@ pair_style srp cutoff bond_type dist keyword value ...
 
 cutoff = global cutoff for SRP interactions (distance units) :ulb,l
 bond_type = bond type to apply SRP interactions :l
-dist = {min} or {mid} :l
+distance = {min} or {mid} :l
 zero or more keyword/value pairs may be appended :l
 keyword = {exclude} :l
   {exclude} value = {yes} or {no} :pre
@@ -27,7 +27,12 @@ pair_coeff 1 1 dpd 60.0 4.5 1.0
 pair_coeff 1 2 none 
 pair_coeff 2 2 srp 100.0 0.8 :pre
 
-pair_style hybrid srp 0.8 1 mid exclude yes
+pair_style hybrid dpd 1.0 1.0 12345 srp 0.8 1 min exclude yes
+pair_coeff 1 1 dpd 60.0 50 1.0 
+pair_coeff 1 2 none 
+pair_coeff 2 2 srp 40.0 :pre 
+
+pair_style hybrid srp 0.8 2 mid 
 pair_coeff 1 1 none 
 pair_coeff 1 2 none 
 pair_coeff 2 2 srp 100.0 0.8 :pre 
@@ -65,7 +70,7 @@ the data file or restart file read by the "read_data"_read_data.html
 or "read_restart"_read_restart.html commands:
 
 {C} (force units)
-{Rc} (distance units) :ul
+{rc} (distance units) :ul
 
 The last coefficient is optional. If not specified, the global cutoff
 is used.
@@ -86,15 +91,16 @@ there are no regular atoms of {bptype}.
 
 The optional {exclude} keyword determines if forces are computed
 between first neighbor (directly connected) bonds.  For a setting of
-{yes} they are, for {no} they are not.
+{no}, first neighbor forces are computed; for {yes} they are not computed. A setting of {no}
+cannot be used with the {min} option for distance calculation because the the minimum distance between 
+directly connected bonds is zero.
 
 Pair style {srp} turns off normalization of thermodynamic properties
 by particle number, as if the command "thermo_modify norm
-no"_thermo_modify.html had been issued.  A warning will be given if
-this setting is overridden in the input script.
+no"_thermo_modify.html had been issued.  
 
 The pairwise energy associated with style {srp} is shifted to be zero
-at the cutoff distance {Rc}.
+at the cutoff distance {rc}.
 
 :line
 
@@ -148,5 +154,5 @@ The default keyword value is exclude = yes.
 :line
 
 :link(Sirk)
-[(Sirk)] Sirk TW, Slizoberg YR, Brennan JK, Lisal M, Andzelm JW, J
+[(Sirk)] Sirk TW, Sliozberg YR, Brennan JK, Lisal M, Andzelm JW, J
 Chem Phys, 136 (13) 134903, 2012.
-- 
GitLab


From 1aefa8d62472b4a2fae18a57315aba640861fca1 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 5 Jan 2015 15:41:14 +0000
Subject: [PATCH 037/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12859
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-MISC/fix_srp.cpp  | 58 ++++++++++++++++++++++--------------
 src/USER-MISC/pair_srp.cpp | 61 ++++++++++++++++++++------------------
 2 files changed, 68 insertions(+), 51 deletions(-)

diff --git a/src/USER-MISC/fix_srp.cpp b/src/USER-MISC/fix_srp.cpp
index 1b22c8945f..c213edf2d3 100644
--- a/src/USER-MISC/fix_srp.cpp
+++ b/src/USER-MISC/fix_srp.cpp
@@ -26,6 +26,7 @@
 #include "error.h"
 #include "neighbor.h"
 #include "atom_vec.h"
+#include "modify.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -66,11 +67,11 @@ FixSRP::FixSRP(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
       array[i][m] = 0.0; 
 
   // assume setup of fix is needed to insert particles
-  // yes if reading datafile
-  // maybe if reading restart
-  // a datafile cannot contain BPs
-  // a restart file written during the run has BPs as per atom data
-  // a restart file written after the run does not have BPs
+  // is true if reading from datafile
+  // since a datafile cannot contain bond particles
+  // might be true if reading from restart
+  // a restart file written during the run has bond particles as per atom data
+  // a restart file written after the run does not have bond particles
   setup = 1; 
 }
 
@@ -80,7 +81,7 @@ FixSRP::~FixSRP()
 {
   // unregister callbacks to this fix from Atom class
   atom->delete_callback(id,0);
-  atom->delete_callback(id,1); // for restart
+  atom->delete_callback(id,1);
   atom->delete_callback(id,2);
   memory->destroy(array);
 }
@@ -104,18 +105,16 @@ void FixSRP::init()
   if (force->pair_match("hybrid",1) == NULL)
     error->all(FLERR,"Cannot use pair srp without pair_style hybrid");
 
-  // reserve the highest numbered atom type for bond particles (BPs)
-  // set bptype if not read from restart 
+  // the highest numbered atom type should be reserved for bond particles (bptype)
+  // set bptype, unless it will be read from restart 
   if(!restart_reset) bptype = atom->ntypes;
 
-  // check for prescense of extra atom type for bond particle
-  // if reading a rst file written in the middle of run
-  // then bond particles are already present
-  // otherwise need to insert particles in setup
+  // check if bptype is already in use
    for(int i=0; i < atom->nlocal; i++)
       if(atom->type[i] == bptype){
-        // error if missing extra atom type in either
-        // data file or rst file without this fix
+        // error if bptype is already in use
+        // unless starting from a rst file
+        // since rst can contain the bond particles as per atom data
         if(!restart_reset)
           error->all(FLERR,"Fix SRP requires an extra atom type");
         else
@@ -123,7 +122,7 @@ void FixSRP::init()
       }
  
   // setup neigh exclusions for diff atom types
-  // BPs do not interact with other types
+  // bond particles do not interact with other types
   // type bptype only interacts with itself
   char* arg1[4];
   arg1[0] = (char *) "exclude"; 
@@ -155,8 +154,8 @@ void FixSRP::setup_pre_force(int zz)
   bigint nall = atom->nlocal + atom->nghost;
   double xold[nall][3];
 
-  // make a copy of coordinates and tags
-  // create_atom overwrites ghost atoms
+  // make a copy of all coordinates and tags
+  // need this because create_atom overwrites ghost atoms
   for(int i = 0; i < nall; i++){
     xold[i][0] = x[i][0];
     xold[i][1] = x[i][1];
@@ -189,7 +188,8 @@ void FixSRP::setup_pre_force(int zz)
    xone[1] = (xold[i][1] + xold[j][1])*0.5;
    xone[2] = (xold[i][2] + xold[j][2])*0.5;
 
-   // record longest bond for ghostcut
+   // record longest bond 
+   // this used to set ghost cutoff
     delx = xold[j][0] - xold[i][0];
     dely = xold[j][1] - xold[i][1];
     delz = xold[j][2] - xold[i][2];
@@ -262,11 +262,20 @@ void FixSRP::setup_pre_force(int zz)
   // move owned to new procs
   // get ghosts
   // build neigh lists again
+  
+  // if triclinic, lambda coords needed for pbc, exchange, borders
+  if (domain->triclinic) domain->x2lamda(atom->nlocal);
   domain->pbc();
   comm->setup();
+  if (neighbor->style) neighbor->setup_bins();
   comm->exchange();
   if (atom->sortfreq > 0) atom->sort();
   comm->borders();
+  // back to box coords
+  if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
+  domain->image_check();
+  domain->box_too_small_check();
+  modify->setup_pre_neighbor();
   neighbor->build();
   neighbor->ncalls = 0;
 
@@ -295,7 +304,7 @@ void FixSRP::pre_exchange()
   comm->forward_comm();
 
   // reassign bond particle coordinates to midpoint of bonds
-  // only needed before neigh rebuild
+  // only need to do this before neigh rebuild
   double **x=atom->x;
   int i,j;
   int nlocal = atom->nlocal;
@@ -422,7 +431,7 @@ void FixSRP::post_run()
 {
   // all bond particles are removed after each run
   // useful for write_data and write_restart commands 
-  // since it occurs between runs
+  // since those commands occur between runs
  
   bigint natoms_previous = atom->natoms;
   int nlocal = atom->nlocal;
@@ -481,11 +490,16 @@ void FixSRP::post_run()
   // verlet calls box_too_small_check() in post_run
   // this check maps all bond partners
   // therefore need ghosts
+
+  // need to convert to lambda coords before apply pbc
+  if (domain->triclinic) domain->x2lamda(atom->nlocal);
   domain->pbc();
   comm->setup();
   comm->exchange();
   if (atom->sortfreq > 0) atom->sort();
   comm->borders();
+  // change back to box coordinates
+  if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
 } 
 
 /* ----------------------------------------------------------------------
@@ -572,8 +586,8 @@ void FixSRP::restart(char *buf)
 }
 
 /* ----------------------------------------------------------------------
-   interface with other classes
-   pair srp sets the bond type for this fix
+   interface with pair class
+   pair srp sets the bond type in this fix
 ------------------------------------------------------------------------- */
 
 int FixSRP::modify_param(int narg, char **arg)
diff --git a/src/USER-MISC/pair_srp.cpp b/src/USER-MISC/pair_srp.cpp
index 163949a247..f32dc96e01 100644
--- a/src/USER-MISC/pair_srp.cpp
+++ b/src/USER-MISC/pair_srp.cpp
@@ -45,7 +45,7 @@ Please contact Timothy Sirk for questions (tim.sirk@us.army.mil).
  
 using namespace LAMMPS_NS; 
  
-#define SMALL 1.0e-3
+#define SMALL 1.0e-10
 #define BIG 1e10
 #define ONETWOBIT 0x40000000
 
@@ -155,8 +155,9 @@ void PairSRP::compute(int eflag, int vflag)
     }
 
   // this pair style only used with hybrid
-  // so each atom i is type bptype  
-  // each neigh j is type bptype due to exclusions
+  // due to exclusions
+  // each atom i is type bptype  
+  // each neigh j is type bptype 
   
   // using midpoint distance option
   if(midpoint){
@@ -179,7 +180,7 @@ void PairSRP::compute(int eflag, int vflag)
           continue;
 
         j &= NEIGHMASK;
-        //atoms inside bond particle
+        //retrieve atoms from bond particle
         i1 = segment[j][0];
         j1 = segment[j][1];
 
@@ -190,13 +191,13 @@ void PairSRP::compute(int eflag, int vflag)
         dijsq = dx*dx + dy*dy + dz*dz;
 
         if (dijsq < cutsq[bptype][bptype]){
-        dij = pow(dijsq, 0.5);
+        dij = sqrt(dijsq);
 
-       if (dij < SMALL)
-         dij = SMALL; // prevent explosions 
+        if (dij < SMALL) 
+          continue;     // dij can be 0.0 with soft potentials
 
         wd = 1.0 - dij / cut[bptype][bptype];
-        fpair = 0.5 * a0[bptype][bptype] * wd / dij;
+        fpair = 0.5 * a0[bptype][bptype] * wd / dij; // 0.5 factor for lever rule 
 
         // force for bond 0, beads 0,1
         //force between bonds
@@ -266,13 +267,13 @@ void PairSRP::compute(int eflag, int vflag)
 
         if (dijsq < cutsq[bptype][bptype]){
 
-        dij = pow(dijsq, 0.5); 
+        dij = sqrt(dijsq); 
 
-        if (dij < SMALL) 
-         dij = SMALL; // prevent explosions 
+        if (dij < SMALL)
+ 	  continue;     // dij can be 0.0 with soft potentials
 
         wd = 1.0 - dij / cut[bptype][bptype];
-        fpair = a0[bptype][bptype] * wd / dij;
+        fpair = a0[bptype][bptype] * wd / dij; 
 
         // force for bond 0, beads 0,1
         lever0 = 0.5 + ti; // assign force according to lever rule
@@ -281,6 +282,7 @@ void PairSRP::compute(int eflag, int vflag)
         fx = fpair * dx;
         fy = fpair * dy;
         fz = fpair * dz;
+
         //decompose onto atoms
         fxlever0 = fx * lever0;
         fylever0 = fy * lever0;
@@ -353,16 +355,18 @@ void PairSRP::settings(int narg, char **arg)
 
   while (iarg < narg) {
     if (strcmp(arg[iarg],"exclude") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal pair srp exclude command");
+      if (iarg+2 > narg) error->all(FLERR,"Illegal pair srp command");
       if (strcmp(arg[iarg+1],"yes") == 0)
-      exclude = 1;
-      if (strcmp(arg[iarg+1],"no") == 0)
-      exclude = 0;
+        exclude = 1;
+      if (strcmp(arg[iarg+1],"no") == 0){
+        if (min) error->all(FLERR,"Illegal exclude option in pair srp command");
+        exclude = 0;
+      }
       iarg += 2;
     } else error->all(FLERR,"Illegal pair srp command");
   }
 
-  // highest atom type is saved for bond particles (BPs)
+  // highest atom type is saved for bond particles
   bptype = atom->ntypes;
 
   // reset cutoffs if explicitly set
@@ -372,7 +376,6 @@ void PairSRP::settings(int narg, char **arg)
       for (j = i+1; j <= bptype; j++)
         if (setflag[i][j]) cut[i][j] = cut_global;
   }
-
 }
 
 /* ----------------------------------------------------------------------
@@ -422,16 +425,16 @@ void PairSRP::init_style()
   // need fix srp
   // invoke here instead of constructor
   // to make restart possible
-  char **newarg = new char*[3];
-  newarg[0] = (char *) "pair_srp";
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "SRP";
-  modify->add_fix(3,newarg);
+  char **fixarg = new char*[3];
+  fixarg[0] = (char *) "mysrp";
+  fixarg[1] = (char *) "all";
+  fixarg[2] = (char *) "SRP";
+  modify->add_fix(3,fixarg);
   f_srp = (FixSRP *) modify->fix[modify->nfix-1];
-  delete [] newarg;
+  delete [] fixarg;
 
   // set bond type in fix srp
-  // bonds of this type will be represented by bond particles (BPs)
+  // bonds of this type will be represented by bond particles
   // btype = bond type
   // bptype = bond particle type
   char c0[20];
@@ -441,10 +444,10 @@ void PairSRP::init_style()
   arg0[1] = c0;
   f_srp->modify_params(2, arg0);
 
-  // BPs do not contribute to energy or virial
-  // BPs do not belong to group all
-  // but thermo normalization is by nall
-  // turn off normalization
+  // bond particles do not contribute to energy or virial
+  // bond particles do not belong to group all
+  // but thermo normalization is by nall 
+  // therefore should turn off normalization
   int me;
   MPI_Comm_rank(world,&me);
   char *arg1[2];
-- 
GitLab


From 44d9a3bf59f802066c8e1e4801bab6e44d9922f7 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 5 Jan 2015 15:43:05 +0000
Subject: [PATCH 038/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12860
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-INTEL/fix_intel.cpp                  | 91 +++++++++++--------
 src/USER-INTEL/pair_gayberne_intel.cpp        |  2 +-
 .../pair_lj_charmm_coul_long_intel.cpp        |  2 +-
 .../pair_lj_cut_coul_long_intel.cpp           |  2 +-
 src/USER-INTEL/pair_lj_cut_intel.cpp          |  2 +-
 5 files changed, 57 insertions(+), 42 deletions(-)

diff --git a/src/USER-INTEL/fix_intel.cpp b/src/USER-INTEL/fix_intel.cpp
index 9b628be7b0..8bbadfeac5 100644
--- a/src/USER-INTEL/fix_intel.cpp
+++ b/src/USER-INTEL/fix_intel.cpp
@@ -33,6 +33,12 @@
 #include <stdlib.h>
 #include <stdio.h>
 
+#ifdef _LMP_INTEL_OFFLOAD
+#ifndef INTEL_OFFLOAD_NOAFFINITY
+#include <unistd.h>
+#endif
+#endif
+
 #include "suffix.h"
 
 using namespace LAMMPS_NS;
@@ -64,7 +70,7 @@ FixIntel::FixIntel(LAMMPS *lmp, int narg, char **arg) :  Fix(lmp, narg, arg)
   _offload_tpc = 4;
 
   #ifdef _LMP_INTEL_OFFLOAD
-  if (ncops < 1) error->all(FLERR,"Illegal package intel command");
+  if (ncops < 0) error->all(FLERR,"Illegal package intel command");
   _offload_affinity_set = 0;
   _off_force_array_s = 0;
   _off_force_array_m = 0;
@@ -132,6 +138,12 @@ FixIntel::FixIntel(LAMMPS *lmp, int narg, char **arg) :  Fix(lmp, narg, arg)
     } else error->all(FLERR,"Illegal package intel command");
   }
 
+  // if ncops is zero, just run on the cpu
+  if (ncops < 1) {
+    _cop = -1;
+    _offload_balance = 0.0;
+  }
+
   // error check
 
   if (_offload_balance > 1.0 || _offload_threads < 0 ||
@@ -246,52 +258,19 @@ int FixIntel::setmask()
 void FixIntel::init()
 {
   #ifdef _LMP_INTEL_OFFLOAD
-  if (_offload_balance != 0.0) atom->sortfreq = 1;
-  
-  if (force->newton_pair == 0)
-    _offload_noghost = 0;
-  else if (_offload_ghost == 0)
-    _offload_noghost = 1;
-
-  set_offload_affinity();
-
   output_timing_data();
-  if (!_timers_allocated) {
-    double *time1 = off_watch_pair();
-    double *time2 = off_watch_neighbor();
-    int *overflow = get_off_overflow_flag();
-    if (_offload_balance !=0.0 && time1 != NULL && time2 != NULL && 
-	overflow != NULL) {
-      #pragma offload_transfer target(mic:_cop)  \
-        nocopy(time1,time2:length(1) alloc_if(1) free_if(0)) \
-        in(overflow:length(5) alloc_if(1) free_if(0))
-    }
-    _timers_allocated = true;
-  }
-
-  if (update->whichflag == 2 && _offload_balance != 0.0) {
-    if (_offload_balance == 1.0 && _offload_noghost == 0)
-      _sync_at_pair = 1;
-    else
-      _sync_at_pair = 2;
-  } else {
-    _sync_at_pair = 0;
-    if (strstr(update->integrate_style,"intel") == 0)
-      error->all(FLERR,
-		 "Specified run_style does not support the Intel package.");
-  }
   #endif
 
   int nstyles = 0;
   if (force->pair_match("hybrid", 1) != NULL) {
     PairHybrid *hybrid = (PairHybrid *) force->pair;
     for (int i = 0; i < hybrid->nstyles; i++)
-      if (strstr(hybrid->keywords[i], "/intel") == NULL)
+      if (strstr(hybrid->keywords[i], "/intel") != NULL)
         nstyles++;
   } else if (force->pair_match("hybrid/overlay", 1) != NULL) {
     PairHybridOverlay *hybrid = (PairHybridOverlay *) force->pair;
     for (int i = 0; i < hybrid->nstyles; i++)
-      if (strstr(hybrid->keywords[i], "/intel") == NULL)
+      if (strstr(hybrid->keywords[i], "/intel") != NULL)
         nstyles++;
       else
 	force->pair->no_virial_fdotr_compute = 1;
@@ -301,7 +280,6 @@ void FixIntel::init()
 	       "Currently, cannot use more than one intel style with hybrid.");
 
   neighbor->fix_intel = (void *)this;
-  _nthreads = comm->nthreads;
 
   check_neighbor_intel();
   if (_precision_mode == PREC_MODE_SINGLE)
@@ -312,7 +290,6 @@ void FixIntel::init()
     _double_buffers->zero_ev();
 }
 
-
 /* ---------------------------------------------------------------------- */
 
 void FixIntel::setup(int vflag)
@@ -329,6 +306,44 @@ void FixIntel::setup(int vflag)
 
 void FixIntel::pair_init_check()
 {
+  #ifdef _LMP_INTEL_OFFLOAD
+  if (_offload_balance != 0.0) atom->sortfreq = 1;
+  
+  if (force->newton_pair == 0)
+    _offload_noghost = 0;
+  else if (_offload_ghost == 0)
+    _offload_noghost = 1;
+
+  set_offload_affinity();
+
+  if (!_timers_allocated) {
+    double *time1 = off_watch_pair();
+    double *time2 = off_watch_neighbor();
+    int *overflow = get_off_overflow_flag();
+    if (_offload_balance !=0.0 && time1 != NULL && time2 != NULL && 
+	overflow != NULL) {
+      #pragma offload_transfer target(mic:_cop)  \
+        nocopy(time1,time2:length(1) alloc_if(1) free_if(0)) \
+        in(overflow:length(5) alloc_if(1) free_if(0))
+    }
+    _timers_allocated = true;
+  }
+
+
+  if (update->whichflag == 2 && _offload_balance != 0.0) {
+    if (_offload_balance == 1.0 && _offload_noghost == 0)
+      _sync_at_pair = 1;
+    else
+      _sync_at_pair = 2;
+  } else {
+    _sync_at_pair = 0;
+    if (strstr(update->integrate_style,"intel") == 0)
+      error->all(FLERR,
+		 "Specified run_style does not support the Intel package.");
+  }
+  #endif
+  _nthreads = comm->nthreads;
+
   if (_offload_balance != 0.0 && comm->me == 0) {
     #ifndef __INTEL_COMPILER_BUILD_DATE
     error->warning(FLERR, "Unknown Intel Compiler Version\n");
diff --git a/src/USER-INTEL/pair_gayberne_intel.cpp b/src/USER-INTEL/pair_gayberne_intel.cpp
index da58be8b75..ab8c652d13 100644
--- a/src/USER-INTEL/pair_gayberne_intel.cpp
+++ b/src/USER-INTEL/pair_gayberne_intel.cpp
@@ -892,12 +892,12 @@ void PairGayBerneIntel::init_style()
                "The 'package intel' command is required for /intel styles");
   fix = static_cast<FixIntel *>(modify->fix[ifix]);
 
+  fix->pair_init_check();
   #ifdef _LMP_INTEL_OFFLOAD
   if (force->newton_pair) fix->set_offload_noghost(1);
   _cop = fix->coprocessor_number();
   #endif
 
-  fix->pair_init_check();
   if (fix->precision() == FixIntel::PREC_MODE_MIXED)
     pack_force_const(force_const_single, fix->get_mixed_buffers());
   else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE)
diff --git a/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp b/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp
index 4e45c078fa..02e7cfc738 100644
--- a/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp
+++ b/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp
@@ -488,11 +488,11 @@ void PairLJCharmmCoulLongIntel::init_style()
                "The 'package intel' command is required for /intel styles");
   fix = static_cast<FixIntel *>(modify->fix[ifix]);
   
+  fix->pair_init_check();
   #ifdef _LMP_INTEL_OFFLOAD
   _cop = fix->coprocessor_number();
   #endif
 
-  fix->pair_init_check();
   if (fix->precision() == FixIntel::PREC_MODE_MIXED)
     pack_force_const(force_const_single, fix->get_mixed_buffers());
   else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE)
diff --git a/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp b/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp
index b60f96d4e8..1aed04ed04 100644
--- a/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp
+++ b/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp
@@ -455,11 +455,11 @@ void PairLJCutCoulLongIntel::init_style()
                "The 'package intel' command is required for /intel styles");
   fix = static_cast<FixIntel *>(modify->fix[ifix]);
   
+  fix->pair_init_check();
   #ifdef _LMP_INTEL_OFFLOAD
   _cop = fix->coprocessor_number();
   #endif
 
-  fix->pair_init_check();
   if (fix->precision() == FixIntel::PREC_MODE_MIXED)
     pack_force_const(force_const_single, fix->get_mixed_buffers());
   else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE)
diff --git a/src/USER-INTEL/pair_lj_cut_intel.cpp b/src/USER-INTEL/pair_lj_cut_intel.cpp
index b777e60f91..fd47b7e400 100644
--- a/src/USER-INTEL/pair_lj_cut_intel.cpp
+++ b/src/USER-INTEL/pair_lj_cut_intel.cpp
@@ -331,13 +331,13 @@ void PairLJCutIntel::init_style()
                "The 'package intel' command is required for /intel styles");
   fix = static_cast<FixIntel *>(modify->fix[ifix]);
 
+  fix->pair_init_check();
   #ifdef _LMP_INTEL_OFFLOAD
   if (fix->offload_balance() != 0.0)
     error->all(FLERR,
           "Offload for lj/cut/intel is not yet available. Set balance to 0.");
   #endif
 
-  fix->pair_init_check();
   if (fix->precision() == FixIntel::PREC_MODE_MIXED)
     pack_force_const(force_const_single, fix->get_mixed_buffers());
   else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE)
-- 
GitLab


From 1b31895cee102358484a76f0a28a3d815aa8602a Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 5 Jan 2015 15:48:45 +0000
Subject: [PATCH 039/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12861
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MC/fix_bond_break.cpp  | 2 +-
 src/MC/fix_bond_create.cpp | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/MC/fix_bond_break.cpp b/src/MC/fix_bond_break.cpp
index 8d18e5a21b..a1cb983d4b 100755
--- a/src/MC/fix_bond_break.cpp
+++ b/src/MC/fix_bond_break.cpp
@@ -841,7 +841,7 @@ void FixBondBreak::print_copy(const char *str, tagint m,
 
 double FixBondBreak::compute_vector(int n)
 {
-  if (n == 1) return (double) breakcount;
+  if (n == 0) return (double) breakcount;
   return (double) breakcounttotal;
 }
 
diff --git a/src/MC/fix_bond_create.cpp b/src/MC/fix_bond_create.cpp
index 155aba0eb3..b8fe0da4b3 100755
--- a/src/MC/fix_bond_create.cpp
+++ b/src/MC/fix_bond_create.cpp
@@ -1374,7 +1374,7 @@ int FixBondCreate::unpack_exchange(int nlocal, double *buf)
 
 double FixBondCreate::compute_vector(int n)
 {
-  if (n == 1) return (double) createcount;
+  if (n == 0) return (double) createcount;
   return (double) createcounttotal;
 }
 
-- 
GitLab


From eb8a7d8d9750e070b08f6947a1e4b580ceea9bed Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 5 Jan 2015 16:50:37 +0000
Subject: [PATCH 040/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12862
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/fix_vector.cpp | 33 ++++++++++++++++++++-------------
 src/fix_vector.h   |  3 +++
 2 files changed, 23 insertions(+), 13 deletions(-)

diff --git a/src/fix_vector.cpp b/src/fix_vector.cpp
index 1f4ba69025..8cdf58564c 100644
--- a/src/fix_vector.cpp
+++ b/src/fix_vector.cpp
@@ -147,12 +147,13 @@ FixVector::FixVector(LAMMPS *lmp, int narg, char **arg) :
   }
 
   global_freq = nevery;
+  time_depend = 1;
 
   // ncount = current size of vector or array
 
   vector = NULL;
   array = NULL;
-  ncount = 0;
+  ncount = ncountmax = 0;
   if (nvalues == 1) size_vector = 0;
   else size_array_rows = 0;
 
@@ -161,9 +162,13 @@ FixVector::FixVector(LAMMPS *lmp, int narg, char **arg) :
   // since don't know a priori which are invoked by this fix
   // once in end_of_step() can set timestep for ones actually invoked
 
-  bigint nextstep = (update->ntimestep/nevery)*nevery;
+  nextstep = (update->ntimestep/nevery)*nevery;
   if (nextstep < update->ntimestep) nextstep += nevery;
   modify->addstep_compute_all(nextstep);
+
+  // initialstep = first step the vector/array will store values for
+
+  initialstep = nextstep;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -216,16 +221,15 @@ void FixVector::init()
     }
   }
 
-  // reallocate vector or array for size at end of run
-  // nsize = # of entries this run will add
+  // reallocate vector or array for accumulated size at end of run
+  // use endstep to allow for subsequent runs with "pre no"
+  // nsize = # of entries from initialstep to finalstep 
 
-  bigint nfirst = update->firststep/nevery * nevery;
-  if (nfirst < update->firststep) nfirst += nevery;
-  bigint nlast = update->laststep/nevery * nevery;
-  if (nlast > update->laststep) nlast -= nevery;
-  int nsize = (nlast-nfirst)/nevery + 1;
-  if (nvalues == 1) memory->grow(vector,ncount+nsize,"vector:vector");
-  else memory->grow(array,ncount+nsize,nvalues,"vector:array");
+  bigint finalstep = update->endstep/nevery * nevery;
+  if (finalstep > update->endstep) finalstep -= nevery;
+  ncountmax = (finalstep-initialstep)/nevery + 1;
+  if (nvalues == 1) memory->grow(vector,ncountmax,"vector:vector");
+  else memory->grow(array,ncountmax,nvalues,"vector:array");
 }
 
 /* ----------------------------------------------------------------------
@@ -243,7 +247,9 @@ void FixVector::end_of_step()
 {
   // skip if not step which requires doing something
 
-  if (update->ntimestep % nevery) return;
+  if (update->ntimestep != nextstep) return;
+  if (ncount == ncountmax) 
+    error->all(FLERR,"Overflow of allocated fix vector storage");
 
   // accumulate results of computes,fixes,variables to local copy
   // compute/fix/variable may invoke computes so wrap with clear/add
@@ -292,7 +298,8 @@ void FixVector::end_of_step()
 
   // trigger computes on next needed step
 
-  modify->addstep_compute(update->ntimestep + nevery);
+  nextstep += nevery;
+  modify->addstep_compute(nextstep);
 
   // update size of vector or array
 
diff --git a/src/fix_vector.h b/src/fix_vector.h
index fc8e03d43e..48179e03aa 100644
--- a/src/fix_vector.h
+++ b/src/fix_vector.h
@@ -40,7 +40,10 @@ class FixVector : public Fix {
   int *which,*argindex,*value2index;
   char **ids;
 
+  bigint nextstep,initialstep;
+
   int ncount;        // # of values currently in growing vector or array
+  int ncountmax;     // max # of values vector/array can hold
   double *vector;
   double **array;
 };
-- 
GitLab


From a6c70d8a68b544da3a96eba4391ce1800f111095 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 5 Jan 2015 16:50:45 +0000
Subject: [PATCH 041/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12863
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/fix.html        |  2 +-
 doc/fix.txt         |  2 +-
 doc/fix_vector.html | 24 ++++++++++++++++++------
 doc/fix_vector.txt  | 24 ++++++++++++++++++------
 4 files changed, 38 insertions(+), 14 deletions(-)

diff --git a/doc/fix.html b/doc/fix.html
index 14786357e3..081c4c0f4d 100644
--- a/doc/fix.html
+++ b/doc/fix.html
@@ -255,7 +255,7 @@ in the fix section of <A HREF = "Section_commands.html#cmd_5">this page</A>.
 <LI><A HREF = "fix_tmd.html">tmd</A> - guide a group of atoms to a new configuration
 <LI><A HREF = "fix_ttm.html">ttm</A> - two-temperature model for electronic/atomic coupling
 <LI><A HREF = "fix_tune_kspace.html">tune/kspace</A> - auto-tune KSpace parameters
-<LI><A HREF = "vector.html">vector</A> - accumulate a global vector every N timesteps
+<LI><A HREF = "fix_vector.html">vector</A> - accumulate a global vector every N timesteps
 <LI><A HREF = "fix_viscosity.html">viscosity</A> - Muller-Plathe momentum exchange for      viscosity calculation
 <LI><A HREF = "fix_viscous.html">viscous</A> - viscous damping for granular simulations
 <LI><A HREF = "fix_wall.html">wall/colloid</A> - Lennard-Jones wall interacting with finite-size particles
diff --git a/doc/fix.txt b/doc/fix.txt
index 0a838eaf95..60f196cf83 100644
--- a/doc/fix.txt
+++ b/doc/fix.txt
@@ -269,7 +269,7 @@ in the fix section of "this page"_Section_commands.html#cmd_5.
 "tmd"_fix_tmd.html - guide a group of atoms to a new configuration
 "ttm"_fix_ttm.html - two-temperature model for electronic/atomic coupling
 "tune/kspace"_fix_tune_kspace.html - auto-tune KSpace parameters
-"vector"_vector.html - accumulate a global vector every N timesteps
+"vector"_fix_vector.html - accumulate a global vector every N timesteps
 "viscosity"_fix_viscosity.html - Muller-Plathe momentum exchange for \
      viscosity calculation
 "viscous"_fix_viscous.html - viscous damping for granular simulations
diff --git a/doc/fix_vector.html b/doc/fix_vector.html
index af0bd770cc..d35bae9048 100644
--- a/doc/fix_vector.html
+++ b/doc/fix_vector.html
@@ -42,7 +42,7 @@ fix 1 all vector 5 c_myTemp v_integral
 </P>
 <P>Use one or more global values as inputs every few timesteps, and
 simply store them.  For a single specified value, the values are
-stored as a global vector of growing length For multiple specified
+stored as a global vector of growing length.  For multiple specified
 values, they are stored as rows in a global array, whose number of
 rows is growing.  The resulting vector or array can be used by other
 <A HREF = "Section_howto.html#howto_15">output commands</A>.
@@ -76,8 +76,15 @@ be used with this fix.  Variables of style <I>atom</I> cannot be used,
 since they produce per-atom values.
 </P>
 <P>The <I>Nevery</I> argument specifies on what timesteps the input values
-will be used in order to be stored.  Only timesteps that a multiple
-of <I>Nevery</I>, including timestep 0, will contribute values.
+will be used in order to be stored.  Only timesteps that are a
+multiple of <I>Nevery</I>, including timestep 0, will contribute values.
+</P>
+<P>Note that if you perform multiple runs, using the "pre no" option of
+the <A HREF = "run.html">run</A> command to avoid initialization on subsequent runs,
+then you need to use the <I>stop</I> keyword with the first <A HREF = "run.html">run</A>
+command with a timestep value that encompasses all the runs.  This is
+so that the vector or array stored by this fix can be allocated to a
+sufficient size.
 </P>
 <HR>
 
@@ -144,9 +151,14 @@ stored, then the compute or fix determines whether the value is
 intensive or extensive; see the doc page for that compute or fix for
 further info.  Values produced by a variable are treated as intensive.
 </P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
+<P>This fix can allocate storage for stored values accumulated over
+multiple runs, using the <I>start</I> and <I>stop</I> keywords of the
+<A HREF = "run.html">run</A> command.  See the <A HREF = "run.html">run</A> command for details of
+how to do this.  If using the <A HREF = "run.html">run pre no</A> command option,
+this is required to allow the fix to allocate sufficient storage for
+stored values.
+</P>
+<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
 </P>
 <P><B>Restrictions:</B> none
 </P>
diff --git a/doc/fix_vector.txt b/doc/fix_vector.txt
index f26d0b4359..d2a846aa13 100644
--- a/doc/fix_vector.txt
+++ b/doc/fix_vector.txt
@@ -33,7 +33,7 @@ fix 1 all vector 5 c_myTemp v_integral :pre
 
 Use one or more global values as inputs every few timesteps, and
 simply store them.  For a single specified value, the values are
-stored as a global vector of growing length For multiple specified
+stored as a global vector of growing length.  For multiple specified
 values, they are stored as rows in a global array, whose number of
 rows is growing.  The resulting vector or array can be used by other
 "output commands"_Section_howto.html#howto_15.
@@ -67,8 +67,15 @@ be used with this fix.  Variables of style {atom} cannot be used,
 since they produce per-atom values.
 
 The {Nevery} argument specifies on what timesteps the input values
-will be used in order to be stored.  Only timesteps that a multiple
-of {Nevery}, including timestep 0, will contribute values.
+will be used in order to be stored.  Only timesteps that are a
+multiple of {Nevery}, including timestep 0, will contribute values.
+
+Note that if you perform multiple runs, using the "pre no" option of
+the "run"_run.html command to avoid initialization on subsequent runs,
+then you need to use the {stop} keyword with the first "run"_run.html
+command with a timestep value that encompasses all the runs.  This is
+so that the vector or array stored by this fix can be allocated to a
+sufficient size.
 
 :line
 
@@ -135,9 +142,14 @@ stored, then the compute or fix determines whether the value is
 intensive or extensive; see the doc page for that compute or fix for
 further info.  Values produced by a variable are treated as intensive.
 
-No parameter of this fix can be used with the {start/stop} keywords of
-the "run"_run.html command.  This fix is not invoked during "energy
-minimization"_minimize.html.
+This fix can allocate storage for stored values accumulated over
+multiple runs, using the {start} and {stop} keywords of the
+"run"_run.html command.  See the "run"_run.html command for details of
+how to do this.  If using the "run pre no"_run.html command option,
+this is required to allow the fix to allocate sufficient storage for
+stored values.
+
+This fix is not invoked during "energy minimization"_minimize.html.
 
 [Restrictions:] none
 
-- 
GitLab


From d194479a749dccdfa783505acb64edebba4bc2d3 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 5 Jan 2015 17:08:33 +0000
Subject: [PATCH 042/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12864
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/RIGID/fix_rigid.cpp    |  4 ++-
 src/RIGID/fix_rigid_nh.cpp | 50 +++-----------------------------------
 2 files changed, 7 insertions(+), 47 deletions(-)

diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp
index 75080ec833..1b0b7402a5 100644
--- a/src/RIGID/fix_rigid.cpp
+++ b/src/RIGID/fix_rigid.cpp
@@ -1141,7 +1141,9 @@ int FixRigid::dof(int tgroup)
 
   for (int i = 0; i < nlocal; i++)
     if (body[i] >= 0 && mask[i] & tgroupbit) {
-      if (extended && eflags[i]) mcount[body[i]]++;
+      // do not count point particles or point dipoles as extended particles
+      // a spheroid dipole will be counted as extended
+      if (extended && (eflags[i] & ~(POINT | DIPOLE))) mcount[body[i]]++;
       else ncount[body[i]]++;
     }
 
diff --git a/src/RIGID/fix_rigid_nh.cpp b/src/RIGID/fix_rigid_nh.cpp
index 3c5170709e..4c503ab4ae 100644
--- a/src/RIGID/fix_rigid_nh.cpp
+++ b/src/RIGID/fix_rigid_nh.cpp
@@ -955,53 +955,11 @@ void FixRigidNH::nhc_press_integrate()
 
 double FixRigidNH::compute_scalar()
 {
-  int i,k,ibody;
-  double kt = boltz * t_target;
-  double energy,ke_t,ke_q,tmp,Pkq[4];
-  
-  // compute the kinetic parts of H_NVE in Kameraj et al (JCP 2005, pp 224114)
-  
-  // translational kinetic energy
-
-  ke_t = 0.0;
-  for (ibody = 0; ibody < nbody; ibody++)
-    ke_t += 0.5 * masstotal[ibody] * (vcm[ibody][0]*vcm[ibody][0] +
-      vcm[ibody][1]*vcm[ibody][1] +
-      vcm[ibody][2]*vcm[ibody][2]);
-  
-  // rotational kinetic energy
-
-  ke_q = 0.0;
-  for (ibody = 0; ibody < nbody; ibody++) {
-    for (k = 1; k < 4; k++) {
-      if (k == 1) {
-        Pkq[0] = -quat[ibody][1];
-        Pkq[1] =  quat[ibody][0];
-        Pkq[2] =  quat[ibody][3];
-        Pkq[3] = -quat[ibody][2];
-      } else if (k == 2) {
-        Pkq[0] = -quat[ibody][2];
-        Pkq[1] = -quat[ibody][3];
-        Pkq[2] =  quat[ibody][0];
-        Pkq[3] =  quat[ibody][1];
-      } else if (k == 3) {
-        Pkq[0] = -quat[ibody][3];
-        Pkq[1] =  quat[ibody][2];
-        Pkq[2] = -quat[ibody][1];
-        Pkq[3] =  quat[ibody][0];      
-      }
-   
-      tmp = conjqm[ibody][0]*Pkq[0] + conjqm[ibody][1]*Pkq[1] +
-        conjqm[ibody][2]*Pkq[2] + conjqm[ibody][3]*Pkq[3];
-      tmp *= tmp;
-    
-      if (fabs(inertia[ibody][k-1]) < 1e-6) tmp = 0.0;
-      else tmp /= (8.0 * inertia[ibody][k-1]); 
-      ke_q += tmp;
-    }
-  }
+  const double kt = boltz * t_target;
+  double energy;
+  int i;
   
-  energy = (ke_t + ke_q) * mvv2e;
+  energy = FixRigid::compute_scalar();
   
   if (tstat_flag) {
   
-- 
GitLab


From 626ae3f6936e62e494d18a7b04f5543c2ba7c7ec Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 5 Jan 2015 17:14:50 +0000
Subject: [PATCH 043/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12865
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/RIGID/fix_rigid.cpp          |  50 ------
 src/RIGID/fix_rigid.h            |   1 -
 src/RIGID/fix_rigid_nh.cpp       | 207 ++++++++++++-------------
 src/RIGID/fix_rigid_nh_small.cpp | 252 +++++++++++++------------------
 src/RIGID/fix_rigid_nh_small.h   |   1 -
 5 files changed, 207 insertions(+), 304 deletions(-)

diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp
index 1b0b7402a5..d1ce77a299 100644
--- a/src/RIGID/fix_rigid.cpp
+++ b/src/RIGID/fix_rigid.cpp
@@ -965,56 +965,6 @@ void FixRigid::final_integrate()
   set_v();
 }
 
-/* ----------------------------------------------------------------------
-   apply evolution operators to quat, quat momentum
-   see Miller paper cited in fix rigid/nvt and fix rigid/npt
-------------------------------------------------------------------------- */
-
-void FixRigid::no_squish_rotate(int k, double *p, double *q,
-                                double *inertia, double dt) const
-{
-  double phi,c_phi,s_phi,kp[4],kq[4];
-
-  // apply permuation operator on p and q, get kp and kq
-
-  if (k == 1) {
-    kq[0] = -q[1];  kp[0] = -p[1];
-    kq[1] =  q[0];  kp[1] =  p[0];
-    kq[2] =  q[3];  kp[2] =  p[3];
-    kq[3] = -q[2];  kp[3] = -p[2];
-  } else if (k == 2) {
-    kq[0] = -q[2];  kp[0] = -p[2];
-    kq[1] = -q[3];  kp[1] = -p[3];
-    kq[2] =  q[0];  kp[2] =  p[0];
-    kq[3] =  q[1];  kp[3] =  p[1];
-  } else if (k == 3) {
-    kq[0] = -q[3];  kp[0] = -p[3];
-    kq[1] =  q[2];  kp[1] =  p[2];
-    kq[2] = -q[1];  kp[2] = -p[1];
-    kq[3] =  q[0];  kp[3] =  p[0];
-  }
-
-  // obtain phi, cosines and sines
-
-  phi = p[0]*kq[0] + p[1]*kq[1] + p[2]*kq[2] + p[3]*kq[3];
-  if (fabs(inertia[k-1]) < 1e-6) phi *= 0.0;
-  else phi /= 4.0 * inertia[k-1];
-  c_phi = cos(dt * phi);
-  s_phi = sin(dt * phi);
-
-  // advance p and q
-
-  p[0] = c_phi*p[0] + s_phi*kp[0];
-  p[1] = c_phi*p[1] + s_phi*kp[1];
-  p[2] = c_phi*p[2] + s_phi*kp[2];
-  p[3] = c_phi*p[3] + s_phi*kp[3];
-
-  q[0] = c_phi*q[0] + s_phi*kq[0];
-  q[1] = c_phi*q[1] + s_phi*kq[1];
-  q[2] = c_phi*q[2] + s_phi*kq[2];
-  q[3] = c_phi*q[3] + s_phi*kq[3];
-}
-
 /* ---------------------------------------------------------------------- */
 
 void FixRigid::initial_integrate_respa(int vflag, int ilevel, int iloop)
diff --git a/src/RIGID/fix_rigid.h b/src/RIGID/fix_rigid.h
index 5467afd814..33ca2df345 100644
--- a/src/RIGID/fix_rigid.h
+++ b/src/RIGID/fix_rigid.h
@@ -133,7 +133,6 @@ class FixRigid : public Fix {
   int POINT,SPHERE,ELLIPSOID,LINE,TRIANGLE,DIPOLE;   // bitmasks for eflags
   int OMEGA,ANGMOM,TORQUE;
 
-  void no_squish_rotate(int, double *, double *, double *, double) const;
   void set_xv();
   void set_v();
   void setup_bodies_static();
diff --git a/src/RIGID/fix_rigid_nh.cpp b/src/RIGID/fix_rigid_nh.cpp
index 4c503ab4ae..64cd9a09c7 100644
--- a/src/RIGID/fix_rigid_nh.cpp
+++ b/src/RIGID/fix_rigid_nh.cpp
@@ -38,6 +38,7 @@
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
+using namespace MathExtra;
 
 enum{NONE,XYZ,XY,YZ,XZ};     // same as in FixRigid
 enum{ISO,ANISO,TRICLINIC};   // same as in FixRigid
@@ -215,12 +216,23 @@ void FixRigidNH::init()
   
   if (force->kspace) kspace_flag = 1;
   else kspace_flag = 0;
-  
-  nf_t = nf_r = dimension * nbody;
-  for (int ibody = 0; ibody < nbody; ibody++)
-    for (int k = 0; k < domain->dimension; k++)
-      if (fabs(inertia[ibody][k]) < EPSILON) nf_r--;
-  
+
+  nf_t = dimension * nbody;  
+  if (dimension == 3) {
+    nf_r = dimension * nbody;
+    for (int ibody = 0; ibody < nbody; ibody++)
+      for (int k = 0; k < domain->dimension; k++) 
+        if (fabs(inertia[ibody][k]) < EPSILON) nf_r--;
+  } else if (dimension == 2) {
+    nf_r = nbody;
+    for (int ibody = 0; ibody < nbody; ibody++)
+      if (fabs(inertia[ibody][2]) < EPSILON) nf_r--;
+  }
+
+  g_f = nf_t + nf_r;  
+  onednft = 1.0 + (double)(dimension) / (double)g_f;
+  onednfr = (double) (dimension) / (double)g_f;
+
   // see Table 1 in Kamberaj et al
   
   if (tstat_flag || pstat_flag) {
@@ -236,10 +248,6 @@ void FixRigidNH::init()
       w[4] = w[0];
     }
   }
-  
-  g_f = nf_t + nf_r;  
-  onednft = 1.0 + (double)(dimension) / (double)g_f;
-  onednfr = (double) (dimension) / (double)g_f;
 
   int icompute;
   if (tcomputeflag) {  
@@ -413,35 +421,6 @@ void FixRigidNH::initial_integrate(int vflag)
   double dtfm,mbody[3],tbody[3],fquat[4];
   double dtf2 = dtf * 2.0;
   
-  // compute target temperature
-  // update thermostat chains coupled to particles
-  
-  if (tstat_flag) {
-    compute_temp_target();
-    nhc_temp_integrate();
-  }
-
-  // compute target pressure
-  // update epsilon dot
-  // update thermostat coupled to barostat
-  
-  if (pstat_flag) {
-    nhc_press_integrate();
-    
-    if (pstyle == ISO) {
-      temperature->compute_scalar();
-      pressure->compute_scalar();
-    } else {
-      temperature->compute_vector();
-      pressure->compute_vector();
-    }
-    couple();
-    pressure->addstep(update->ntimestep+1);
-  
-    compute_press_target();
-    nh_epsilon_dot();
-  }  
-  
   // compute scale variables
 
   scale_t[0] = scale_t[1] = scale_t[2] = 1.0;
@@ -556,19 +535,35 @@ void FixRigidNH::initial_integrate(int vflag)
         angmom[ibody][1]*omega[ibody][1] + angmom[ibody][2]*omega[ibody][2];
     }
   }
+
+  // compute target temperature
+  // update thermostat chains using akin_t and akin_r
+  // refer to update_nhcp() in Kamberaj et al.
+
+  if (tstat_flag) {
+    compute_temp_target();
+    nhc_temp_integrate();
+  }
     
+  // update thermostat chains coupled with barostat
+  // refer to update_nhcb() in Kamberaj et al.
+
+  if (pstat_flag) {
+    nhc_press_integrate();
+  }
+
   // virial setup before call to set_xv
 
   if (vflag) v_setup(vflag);
   else evflag = 0;
-  
+
   // remap simulation box by 1/2 step
 
   if (pstat_flag) remap();
-  
+
   // set coords/orient and velocity/rotation of atoms in rigid bodies
   // from quarternion and omega
-  
+
   set_xv();
   
   // remap simulation box by full step
@@ -607,6 +602,8 @@ void FixRigidNH::final_integrate()
     scale_t[2] *= exp(-dtq * (epsilon_dot[2] + mtk_term2));
     scale_r *= exp(-dtq * (pdim * mtk_term2));
     
+    // reset akin_t and akin_r, to be accumulated for use in nh_epsilon_dot()
+
     akin_t = akin_r = 0.0;
   }
   
@@ -745,38 +742,40 @@ void FixRigidNH::final_integrate()
     
     MathExtra::angmom_to_omega(angmom[ibody],ex_space[ibody],ey_space[ibody],
                                ez_space[ibody],inertia[ibody],omega[ibody]);
-    
+ 
     if (pstat_flag) {
       akin_r += angmom[ibody][0]*omega[ibody][0] + 
         angmom[ibody][1]*omega[ibody][1] + 
         angmom[ibody][2]*omega[ibody][2];
     }
   }
-  
+
   // set velocity/rotation of atoms in rigid bodies
   // virial is already setup from initial_integrate
 
   set_v();
-  
-  // compute temperature and pressure tensor
-  // couple to compute current pressure components
-  // trigger virial computation on next timestep
-  
+
+  // compute current temperature
   if (tcomputeflag) t_current = temperature->compute_scalar();
+
+  // compute current and target pressures
+  // update epsilon dot using akin_t and akin_r
+  
   if (pstat_flag) {
-    if (pstyle == ISO) pressure->compute_scalar();
-    else pressure->compute_vector();
+    if (pstyle == ISO) {
+      temperature->compute_scalar();
+      pressure->compute_scalar();
+    } else {
+      temperature->compute_vector();
+      pressure->compute_vector();
+    }
     couple();
     pressure->addstep(update->ntimestep+1);
-  }
 
-  if (pstat_flag) nh_epsilon_dot();  
-  
-  // update eta_dot_t and eta_dot_r
-  // update eta_dot_b
-      
-  if (tstat_flag) nhc_temp_integrate();
-  if (pstat_flag) nhc_press_integrate();  
+    compute_press_target();
+
+    nh_epsilon_dot();
+  }
 }
 
 /* ---------------------------------------------------------------------- */
@@ -862,7 +861,7 @@ void FixRigidNH::nhc_temp_integrate()
         s2 = s * s;
         eta_dot_r[k] = eta_dot_r[k] * s2 + wdti2[j] * f_eta_r[k] * s * ms;
         tmp = q_r[k] * eta_dot_r[k] * eta_dot_r[k] - kt;
-          f_eta_r[k+1] = tmp / q_r[k+1];
+        f_eta_r[k+1] = tmp / q_r[k+1];
       }
       
       eta_dot_t[t_chain-1] += wdti2[j] * f_eta_t[t_chain-1];
@@ -875,7 +874,7 @@ void FixRigidNH::nhc_temp_integrate()
 
 void FixRigidNH::nhc_press_integrate()
 {
-  int i,k;
+  int i,j,k;
   double tmp,s,s2,ms,kecurrent;
   double kt = boltz * t_target;
   double lkt_press = kt;
@@ -883,7 +882,7 @@ void FixRigidNH::nhc_press_integrate()
   // update thermostat masses
   
   double tb_mass = kt / (p_freq_max * p_freq_max);
-  q_b[0] = tb_mass;
+  q_b[0] = dimension * dimension * tb_mass;
   for (int i = 1; i < p_chain; i++) {
     q_b[i] = tb_mass;
     f_eta_b[i] = q_b[i-1] * eta_dot_b[i-1] * eta_dot_b[i-1] - kt;
@@ -898,54 +897,55 @@ void FixRigidNH::nhc_press_integrate()
       epsilon_mass[i] = (g_f + dimension) * kt / (p_freq[i] * p_freq[i]);
       kecurrent += epsilon_mass[i] * epsilon_dot[i] * epsilon_dot[i];
     }
+  kecurrent /= pdim;
 
   f_eta_b[0] = (kecurrent - lkt_press) / q_b[0];
+
+  // multiple timestep iteration
   
-  // update thermostat velocities a half step
+  for (i = 0; i < t_iter; i++) {
+    for (j = 0; j < t_order; j++) {
+
+      // update thermostat velocities a half step
   
-  eta_dot_b[p_chain-1] += 0.5 * dtq * f_eta_b[p_chain-1];
+      eta_dot_b[p_chain-1] += wdti2[j] * f_eta_b[p_chain-1];
   
-  for (k = 0; k < p_chain-1; k++) {
-    tmp = 0.5 * dtq * eta_dot_b[p_chain-k-1];
-    ms = maclaurin_series(tmp);
-    s = exp(-0.5 * tmp);
-    s2 = s * s;
-    eta_dot_b[p_chain-k-2] = eta_dot_b[p_chain-k-2] * s2 + 
-      dtq * f_eta_b[p_chain-k-2] * s * ms;
-  }
+      for (k = 1; k < p_chain; k++) {
+        tmp = wdti4[j] * eta_dot_b[p_chain-k];
+        ms = maclaurin_series(tmp);
+        s = exp(-0.5 * tmp);
+        s2 = s * s;
+        eta_dot_b[p_chain-k-1] = eta_dot_b[p_chain-k-1] * s2 + 
+          wdti2[j] * f_eta_b[p_chain-k-1] * s * ms;
+      }
   
-  // update thermostat positions
+      // update thermostat positions
   
-  for (k = 0; k < p_chain; k++)
-    eta_b[k] += dtv * eta_dot_b[k];
+      for (k = 0; k < p_chain; k++)
+        eta_b[k] += wdti1[j] * eta_dot_b[k];
   
-  // update epsilon dot
+      // update thermostat forces
   
-  s = exp(-1.0 * dtq * eta_dot_b[0]);
-  for (i = 0; i < 3; i++) 
-    if (p_flag[i]) epsilon_dot[i] *= s;
-      
-  kecurrent = 0.0;
-  for (i = 0; i < 3; i++) 
-    if (p_flag[i]) 
-      kecurrent += epsilon_mass[i] * epsilon_dot[i] * epsilon_dot[i];
- 
-  f_eta_b[0] = (kecurrent - lkt_press) / q_b[0];
+      for (k = 1; k < p_chain; k++) {
+        f_eta_b[k] = q_b[k-1] * eta_dot_b[k-1] * eta_dot_b[k-1] - kt;
+        f_eta_b[k] /= q_b[k];
+      }
+
+      // update thermostat velocites a full step
   
-  // update thermostat velocites a full step
+      for (k = 0; k < p_chain-1; k++) {
+        tmp = wdti4[j] * eta_dot_b[k+1];
+        ms = maclaurin_series(tmp);
+        s = exp(-0.5 * tmp);
+        s2 = s * s;
+        eta_dot_b[k] = eta_dot_b[k] * s2 + wdti2[j] * f_eta_b[k] * s * ms;
+        tmp = q_b[k] * eta_dot_b[k] * eta_dot_b[k] - kt;
+        f_eta_b[k+1] = tmp / q_b[k+1];
+      }
   
-  for (k = 0; k < p_chain-1; k++) {
-    tmp = 0.5 * dtq * eta_dot_b[k+1];
-    ms = maclaurin_series(tmp);
-    s = exp(-0.5 * tmp);
-    s2 = s * s;
-    eta_dot_b[k] = eta_dot_b[k] * s2 + dtq * f_eta_b[k] * s * ms;
-    tmp = q_b[k] * eta_dot_b[k] * eta_dot_b[k] - kt;
-    f_eta_b[k+1] = tmp / q_b[k+1];
+      eta_dot_b[p_chain-1] += wdti2[j] * f_eta_b[p_chain-1];
+    }
   }
-  
-  eta_dot_b[p_chain-1] += 0.5 * dtq * f_eta_b[p_chain-1];
-
 }
 
 /* ---------------------------------------------------------------------- 
@@ -980,8 +980,11 @@ double FixRigidNH::compute_scalar()
 
     // using equation 22 in Kameraj et al for H_NPT
 
+    double e = 0.0;
     for (i = 0; i < 3; i++)
-      energy += 0.5 * epsilon_mass[i] * epsilon_dot[i] * epsilon_dot[i];
+      if (p_flag[i])
+        e += epsilon_mass[i] * epsilon_dot[i] * epsilon_dot[i];
+    energy += e*(0.5/pdim);
   
     double vol;
     if (dimension == 2) vol = domain->xprd * domain->yprd;
@@ -989,7 +992,7 @@ double FixRigidNH::compute_scalar()
 
     double p0 = (p_target[0] + p_target[1] + p_target[2]) / 3.0;
     energy += p0 * vol / nktv2p;
-  
+
     for (i = 0;  i < p_chain; i++) {
       energy += kt * eta_b[i];
       energy += 0.5 * q_b[i] * (eta_dot_b[i] * eta_dot_b[i]);
@@ -1053,7 +1056,7 @@ void FixRigidNH::remap()
         domain->x2lamda(x[i],x[i]);
   }
   
-  if (nrigid)
+  if (nrigidfix)
     for (i = 0; i < nrigidfix; i++)
       modify->fix[rfix[i]]->deform(0);
   
@@ -1082,7 +1085,7 @@ void FixRigidNH::remap()
         domain->lamda2x(x[i],x[i]);
   }
   
-  if (nrigid)
+  if (nrigidfix)
     for (i = 0; i< nrigidfix; i++)
       modify->fix[rfix[i]]->deform(1);
 }
diff --git a/src/RIGID/fix_rigid_nh_small.cpp b/src/RIGID/fix_rigid_nh_small.cpp
index c050f2de92..de9b5a881c 100644
--- a/src/RIGID/fix_rigid_nh_small.cpp
+++ b/src/RIGID/fix_rigid_nh_small.cpp
@@ -38,6 +38,7 @@
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
+using namespace MathExtra;
 
 enum{NONE,XYZ,XY,YZ,XZ};     // same as in FixRigid
 enum{ISO,ANISO,TRICLINIC};   // same as in FixRigid
@@ -216,7 +217,7 @@ void FixRigidNHSmall::init()
 
   if (force->kspace) kspace_flag = 1;
   else kspace_flag = 0;
-  
+
   // see Table 1 in Kamberaj et al
   
   if (tstat_flag || pstat_flag) {
@@ -231,19 +232,19 @@ void FixRigidNHSmall::init()
       w[3] = w[0];
       w[4] = w[0];
     }
-  }  
+  }
 
   int icompute;
   if (tcomputeflag) {  
     icompute = modify->find_compute(id_temp);
     if (icompute < 0) 
-      error->all(FLERR,"Temp ID for fix rigid npt/nph does not exist");
+      error->all(FLERR,"Temperature ID for fix rigid nvt/npt/nph does not exist");
     temperature = modify->compute[icompute];
   }
 
   if (pstat_flag) {
     if (domain->triclinic) 
-      error->all(FLERR,"fix rigid npt/nph does not yet allow triclinic box");
+      error->all(FLERR,"Fix rigid npt/nph does not yet allow triclinic box");
   
     // ensure no conflict with fix deform
 
@@ -275,7 +276,7 @@ void FixRigidNHSmall::init()
 
     icompute = modify->find_compute(id_press);
     if (icompute < 0) 
-      error->all(FLERR,"Press ID for fix rigid npt/nph does not exist");
+      error->all(FLERR,"Pressure ID for fix rigid npt/nph does not exist");
     pressure = modify->compute[icompute];
     
     // detect if any rigid fixes exist so rigid bodies move on remap
@@ -305,12 +306,20 @@ void FixRigidNHSmall::setup(int vflag)
 
   // total translational and rotational degrees of freedom
   
-  int k,ibody;
-
-  nf_t = nf_r = dimension * nlocal_body;
-  for (ibody = 0; ibody < nlocal_body; ibody++) {
-    for (k = 0; k < domain->dimension; k++) 
-      if (fabs(body[ibody].inertia[k]) < EPSILON) nf_r--;
+  nf_t = dimension * nlocal_body;  
+  if (dimension == 3) {
+    nf_r = dimension * nlocal_body;
+    for (int ibody = 0; ibody < nlocal_body; ibody++) {
+      Body *b = &body[ibody];
+      for (int k = 0; k < domain->dimension; k++) 
+        if (fabs(b->inertia[k]) < EPSILON) nf_r--;
+    }
+  } else if (dimension == 2) {
+    nf_r = nlocal_body;
+    for (int ibody = 0; ibody < nlocal_body; ibody++) {
+      Body *b = &body[ibody];
+      if (fabs(b->inertia[2]) < EPSILON) nf_r--;
+    }
   }
 
   double nf[2], nfall[2];
@@ -438,35 +447,6 @@ void FixRigidNHSmall::initial_integrate(int vflag)
   double dtfm,mbody[3],tbody[3],fquat[4];
   double dtf2 = dtf * 2.0;
   
-  // compute target temperature
-  // update thermostat chains coupled to particles
-  
-  if (tstat_flag) {
-    compute_temp_target();
-    nhc_temp_integrate();
-  }
-
-  // compute target pressure
-  // update epsilon dot
-  // update thermostat coupled to barostat
-  
-  if (pstat_flag) {
-    nhc_press_integrate();
-    
-    if (pstyle == ISO) {
-      temperature->compute_scalar();
-      pressure->compute_scalar();
-    } else {
-      temperature->compute_vector();
-      pressure->compute_vector();
-    }
-    couple();
-    pressure->addstep(update->ntimestep+1);
-  
-    compute_press_target();
-    nh_epsilon_dot();
-  }  
-  
   // compute scale variables
 
   scale_t[0] = scale_t[1] = scale_t[2] = 1.0;
@@ -568,11 +548,6 @@ void FixRigidNHSmall::initial_integrate(int vflag)
                                b->ez_space,b->inertia,b->omega);
   }
   
-  // virial setup before call to set_xv
-
-  if (vflag) v_setup(vflag);
-  else evflag = 0;
-
   // forward communicate updated info of all bodies
 
   commflag = INITIAL;
@@ -599,6 +574,27 @@ void FixRigidNHSmall::initial_integrate(int vflag)
     akin_r = keall[1];
   }
 
+  // compute target temperature
+  // update thermostat chains using akin_t and akin_r
+  // refer to update_nhcp() in Kamberaj et al.
+
+  if (tstat_flag) {
+    compute_temp_target();
+    nhc_temp_integrate();
+  }
+    
+  // update thermostat chains coupled with barostat
+  // refer to update_nhcb() in Kamberaj et al.
+
+  if (pstat_flag) {
+    nhc_press_integrate();
+  }
+
+  // virial setup before call to set_xv
+
+  if (vflag) v_setup(vflag);
+  else evflag = 0;
+
   // remap simulation box by 1/2 step
 
   if (pstat_flag) remap();
@@ -802,25 +798,27 @@ void FixRigidNHSmall::final_integrate()
 
   set_v();
 
-  // compute temperature and pressure tensor
-  // couple to compute current pressure components
-  // trigger virial computation on next timestep
-  
+  // compute current temperature
   if (tcomputeflag) t_current = temperature->compute_scalar();
+
+  // compute current and target pressures
+  // update epsilon dot using akin_t and akin_r
+  
   if (pstat_flag) {
-    if (pstyle == ISO) pressure->compute_scalar();
-    else pressure->compute_vector();
+    if (pstyle == ISO) {
+      temperature->compute_scalar();
+      pressure->compute_scalar();
+    } else {
+      temperature->compute_vector();
+      pressure->compute_vector();
+    }
     couple();
     pressure->addstep(update->ntimestep+1);
-  }
 
-  if (pstat_flag) nh_epsilon_dot();  
-  
-  // update eta_dot_t and eta_dot_r
-  // update eta_dot_b
-      
-  if (tstat_flag) nhc_temp_integrate();
-  if (pstat_flag) nhc_press_integrate();  
+    compute_press_target();
+
+    nh_epsilon_dot();
+  }
 }
 
 /* ---------------------------------------------------------------------- */
@@ -906,7 +904,7 @@ void FixRigidNHSmall::nhc_temp_integrate()
         s2 = s * s;
         eta_dot_r[k] = eta_dot_r[k] * s2 + wdti2[j] * f_eta_r[k] * s * ms;
         tmp = q_r[k] * eta_dot_r[k] * eta_dot_r[k] - kt;
-          f_eta_r[k+1] = tmp / q_r[k+1];
+        f_eta_r[k+1] = tmp / q_r[k+1];
       }
       
       eta_dot_t[t_chain-1] += wdti2[j] * f_eta_t[t_chain-1];
@@ -919,7 +917,7 @@ void FixRigidNHSmall::nhc_temp_integrate()
 
 void FixRigidNHSmall::nhc_press_integrate()
 {
-  int i,k;
+  int i,j,k;
   double tmp,s,s2,ms,kecurrent;
   double kt = boltz * t_target;
   double lkt_press = kt;
@@ -927,7 +925,7 @@ void FixRigidNHSmall::nhc_press_integrate()
   // update thermostat masses
   
   double tb_mass = kt / (p_freq_max * p_freq_max);
-  q_b[0] = tb_mass;
+  q_b[0] = dimension * dimension * tb_mass;
   for (int i = 1; i < p_chain; i++) {
     q_b[i] = tb_mass;
     f_eta_b[i] = q_b[i-1] * eta_dot_b[i-1] * eta_dot_b[i-1] - kt;
@@ -942,54 +940,55 @@ void FixRigidNHSmall::nhc_press_integrate()
       epsilon_mass[i] = (g_f + dimension) * kt / (p_freq[i] * p_freq[i]);
       kecurrent += epsilon_mass[i] * epsilon_dot[i] * epsilon_dot[i];
     }
+  kecurrent /= pdim;
 
   f_eta_b[0] = (kecurrent - lkt_press) / q_b[0];
+
+  // multiple timestep iteration
   
-  // update thermostat velocities a half step
+  for (i = 0; i < t_iter; i++) {
+    for (j = 0; j < t_order; j++) {
+
+      // update thermostat velocities a half step
   
-  eta_dot_b[p_chain-1] += 0.5 * dtq * f_eta_b[p_chain-1];
+      eta_dot_b[p_chain-1] += wdti2[j] * f_eta_b[p_chain-1];
   
-  for (k = 0; k < p_chain-1; k++) {
-    tmp = 0.5 * dtq * eta_dot_b[p_chain-k-1];
-    ms = maclaurin_series(tmp);
-    s = exp(-0.5 * tmp);
-    s2 = s * s;
-    eta_dot_b[p_chain-k-2] = eta_dot_b[p_chain-k-2] * s2 + 
-      dtq * f_eta_b[p_chain-k-2] * s * ms;
-  }
+      for (k = 1; k < p_chain; k++) {
+        tmp = wdti4[j] * eta_dot_b[p_chain-k];
+        ms = maclaurin_series(tmp);
+        s = exp(-0.5 * tmp);
+        s2 = s * s;
+        eta_dot_b[p_chain-k-1] = eta_dot_b[p_chain-k-1] * s2 + 
+          wdti2[j] * f_eta_b[p_chain-k-1] * s * ms;
+      }
   
-  // update thermostat positions
+      // update thermostat positions
   
-  for (k = 0; k < p_chain; k++)
-    eta_b[k] += dtv * eta_dot_b[k];
+      for (k = 0; k < p_chain; k++)
+        eta_b[k] += wdti1[j] * eta_dot_b[k];
   
-  // update epsilon dot
+      // update thermostat forces
   
-  s = exp(-1.0 * dtq * eta_dot_b[0]);
-  for (i = 0; i < 3; i++) 
-    if (p_flag[i]) epsilon_dot[i] *= s;
-      
-  kecurrent = 0.0;
-  for (i = 0; i < 3; i++) 
-    if (p_flag[i]) 
-      kecurrent += epsilon_mass[i] * epsilon_dot[i] * epsilon_dot[i];
- 
-  f_eta_b[0] = (kecurrent - lkt_press) / q_b[0];
+      for (k = 1; k < p_chain; k++) {
+        f_eta_b[k] = q_b[k-1] * eta_dot_b[k-1] * eta_dot_b[k-1] - kt;
+        f_eta_b[k] /= q_b[k];
+      }
+
+      // update thermostat velocites a full step
   
-  // update thermostat velocites a full step
+      for (k = 0; k < p_chain-1; k++) {
+        tmp = wdti4[j] * eta_dot_b[k+1];
+        ms = maclaurin_series(tmp);
+        s = exp(-0.5 * tmp);
+        s2 = s * s;
+        eta_dot_b[k] = eta_dot_b[k] * s2 + wdti2[j] * f_eta_b[k] * s * ms;
+        tmp = q_b[k] * eta_dot_b[k] * eta_dot_b[k] - kt;
+        f_eta_b[k+1] = tmp / q_b[k+1];
+      }
   
-  for (k = 0; k < p_chain-1; k++) {
-    tmp = 0.5 * dtq * eta_dot_b[k+1];
-    ms = maclaurin_series(tmp);
-    s = exp(-0.5 * tmp);
-    s2 = s * s;
-    eta_dot_b[k] = eta_dot_b[k] * s2 + dtq * f_eta_b[k] * s * ms;
-    tmp = q_b[k] * eta_dot_b[k] * eta_dot_b[k] - kt;
-    f_eta_b[k+1] = tmp / q_b[k+1];
+      eta_dot_b[p_chain-1] += wdti2[j] * f_eta_b[p_chain-1];
+    }
   }
-  
-  eta_dot_b[p_chain-1] += 0.5 * dtq * f_eta_b[p_chain-1];
-
 }
 
 /* ---------------------------------------------------------------------- 
@@ -1074,8 +1073,11 @@ double FixRigidNHSmall::compute_scalar()
 
     // using equation 22 in Kameraj et al for H_NPT
 
+    double e = 0.0;
     for (i = 0; i < 3; i++)
-      energy += 0.5 * epsilon_mass[i] * epsilon_dot[i] * epsilon_dot[i];
+      if (p_flag[i])
+        e += epsilon_mass[i] * epsilon_dot[i] * epsilon_dot[i];
+    energy += e*(0.5/pdim);
   
     double vol;
     if (dimension == 2) vol = domain->xprd * domain->yprd;
@@ -1083,7 +1085,7 @@ double FixRigidNHSmall::compute_scalar()
 
     double p0 = (p_target[0] + p_target[1] + p_target[2]) / 3.0;
     energy += p0 * vol / nktv2p;
-  
+
     for (i = 0;  i < p_chain; i++) {
       energy += kt * eta_b[i];
       energy += 0.5 * q_b[i] * (eta_dot_b[i] * eta_dot_b[i]);
@@ -1211,56 +1213,6 @@ void FixRigidNHSmall::compute_press_target()
   p_hydro /= pdim;
 }
 
-/* ----------------------------------------------------------------------
-   apply evolution operators to quat, quat momentum
-   see Miller paper cited in fix rigid/nvt and fix rigid/npt
-------------------------------------------------------------------------- */
-
-void FixRigidNHSmall::no_squish_rotate(int k, double *p, double *q,
-                                       double *inertia, double dt)
-{
-  double phi,c_phi,s_phi,kp[4],kq[4];
-
-  // apply permuation operator on p and q, get kp and kq
-
-  if (k == 1) {
-    kq[0] = -q[1];  kp[0] = -p[1];
-    kq[1] =  q[0];  kp[1] =  p[0];
-    kq[2] =  q[3];  kp[2] =  p[3];
-    kq[3] = -q[2];  kp[3] = -p[2];
-  } else if (k == 2) {
-    kq[0] = -q[2];  kp[0] = -p[2];
-    kq[1] = -q[3];  kp[1] = -p[3];
-    kq[2] =  q[0];  kp[2] =  p[0];
-    kq[3] =  q[1];  kp[3] =  p[1];
-  } else if (k == 3) {
-    kq[0] = -q[3];  kp[0] = -p[3];
-    kq[1] =  q[2];  kp[1] =  p[2];
-    kq[2] = -q[1];  kp[2] = -p[1];
-    kq[3] =  q[0];  kp[3] =  p[0];
-  }
-
-  // obtain phi, cosines and sines
-
-  phi = p[0]*kq[0] + p[1]*kq[1] + p[2]*kq[2] + p[3]*kq[3];
-  if (fabs(inertia[k-1]) < 1e-6) phi *= 0.0;
-  else phi /= 4.0 * inertia[k-1];
-  c_phi = cos(dt * phi);
-  s_phi = sin(dt * phi);
-
-  // advance p and q
-
-  p[0] = c_phi*p[0] + s_phi*kp[0];
-  p[1] = c_phi*p[1] + s_phi*kp[1];
-  p[2] = c_phi*p[2] + s_phi*kp[2];
-  p[3] = c_phi*p[3] + s_phi*kp[3];
-
-  q[0] = c_phi*q[0] + s_phi*kq[0];
-  q[1] = c_phi*q[1] + s_phi*kq[1];
-  q[2] = c_phi*q[2] + s_phi*kq[2];
-  q[3] = c_phi*q[3] + s_phi*kq[3];
-}
-
 /* ----------------------------------------------------------------------
    update epsilon_dot
 -----------------------------------------------------------------------*/
diff --git a/src/RIGID/fix_rigid_nh_small.h b/src/RIGID/fix_rigid_nh_small.h
index 68b47bbf84..cc148358cb 100644
--- a/src/RIGID/fix_rigid_nh_small.h
+++ b/src/RIGID/fix_rigid_nh_small.h
@@ -84,7 +84,6 @@ class FixRigidNHSmall : public FixRigidSmall {
   void deallocate_chain();
   void deallocate_order();
 
-  void no_squish_rotate(int, double *, double *, double *, double);
   inline double maclaurin_series(double);
 };
 
-- 
GitLab


From 7b8f7ed44d30edd9c99e04fd3e9d9757a79b3dee Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 5 Jan 2015 17:15:35 +0000
Subject: [PATCH 044/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12866
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/math_extra.cpp | 49 ++++++++++++++++++++++++++++++++++++++++++++++
 src/math_extra.h   |  1 +
 2 files changed, 50 insertions(+)

diff --git a/src/math_extra.cpp b/src/math_extra.cpp
index 1c9ff749e1..dda3205817 100644
--- a/src/math_extra.cpp
+++ b/src/math_extra.cpp
@@ -226,6 +226,55 @@ void richardson(double *q, double *m, double *w, double *moments, double dtq)
   MathExtra::qnormalize(q);
 }
 
+/* ----------------------------------------------------------------------
+   apply evolution operators to quat, quat momentum
+   Miller et al., J Chem Phys. 116, 8649-8659 (2002)
+------------------------------------------------------------------------- */
+void no_squish_rotate(int k, double *p, double *q, double *inertia, 
+                      double dt)
+{
+  double phi,c_phi,s_phi,kp[4],kq[4];
+
+  // apply permuation operator on p and q, get kp and kq
+
+  if (k == 1) {
+    kq[0] = -q[1];  kp[0] = -p[1];
+    kq[1] =  q[0];  kp[1] =  p[0];
+    kq[2] =  q[3];  kp[2] =  p[3];
+    kq[3] = -q[2];  kp[3] = -p[2];
+  } else if (k == 2) {
+    kq[0] = -q[2];  kp[0] = -p[2];
+    kq[1] = -q[3];  kp[1] = -p[3];
+    kq[2] =  q[0];  kp[2] =  p[0];
+    kq[3] =  q[1];  kp[3] =  p[1];
+  } else if (k == 3) {
+    kq[0] = -q[3];  kp[0] = -p[3];
+    kq[1] =  q[2];  kp[1] =  p[2];
+    kq[2] = -q[1];  kp[2] = -p[1];
+    kq[3] =  q[0];  kp[3] =  p[0];
+  }
+
+  // obtain phi, cosines and sines
+
+  phi = p[0]*kq[0] + p[1]*kq[1] + p[2]*kq[2] + p[3]*kq[3];
+  if (fabs(inertia[k-1]) < 1e-6) phi *= 0.0;
+  else phi /= 4.0 * inertia[k-1];
+  c_phi = cos(dt * phi);
+  s_phi = sin(dt * phi);
+
+  // advance p and q
+
+  p[0] = c_phi*p[0] + s_phi*kp[0];
+  p[1] = c_phi*p[1] + s_phi*kp[1];
+  p[2] = c_phi*p[2] + s_phi*kp[2];
+  p[3] = c_phi*p[3] + s_phi*kp[3];
+
+  q[0] = c_phi*q[0] + s_phi*kq[0];
+  q[1] = c_phi*q[1] + s_phi*kq[1];
+  q[2] = c_phi*q[2] + s_phi*kq[2];
+  q[3] = c_phi*q[3] + s_phi*kq[3];
+}
+
 /* ----------------------------------------------------------------------
    compute omega from angular momentum, both in space frame
    only know Idiag so need to do M = Iw in body frame
diff --git a/src/math_extra.h b/src/math_extra.h
index 00186b7056..f676cee2ba 100755
--- a/src/math_extra.h
+++ b/src/math_extra.h
@@ -76,6 +76,7 @@ namespace MathExtra {
   void rotate(double matrix[3][3], int i, int j, int k, int l,
               double s, double tau);
   void richardson(double *q, double *m, double *w, double *moments, double dtq);
+  void no_squish_rotate(int k, double *p, double *q, double *inertia, double dt);
 
   // shape matrix operations
   // upper-triangular 3x3 matrix stored in Voigt notation as 6-vector
-- 
GitLab


From 4a0b9a3c5ac064f5dedde9e4b30d7c9a97e31761 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 5 Jan 2015 18:36:18 +0000
Subject: [PATCH 045/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12867
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-INTEL/fix_intel.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/USER-INTEL/fix_intel.cpp b/src/USER-INTEL/fix_intel.cpp
index 8bbadfeac5..cd63199095 100644
--- a/src/USER-INTEL/fix_intel.cpp
+++ b/src/USER-INTEL/fix_intel.cpp
@@ -140,7 +140,7 @@ FixIntel::FixIntel(LAMMPS *lmp, int narg, char **arg) :  Fix(lmp, narg, arg)
 
   // if ncops is zero, just run on the cpu
   if (ncops < 1) {
-    _cop = -1;
+    ncops = -1;
     _offload_balance = 0.0;
   }
 
-- 
GitLab


From 53fb7a5c59b93494c09b8a95b70dd49383a5d310 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 5 Jan 2015 21:30:16 +0000
Subject: [PATCH 046/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12868
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/neighbor.cpp | 4 +---
 1 file changed, 1 insertion(+), 3 deletions(-)

diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index 0b8ab564a4..faf3f01a0f 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -279,7 +279,6 @@ void Neighbor::init()
   cutneighmaxsq = cutneighmax * cutneighmax;
 
   // check other classes that can induce reneighboring in decide()
-  // don't check if build_once is set
 
   restart_check = 0;
   if (output->restart_flag) restart_check = 1;
@@ -295,7 +294,6 @@ void Neighbor::init()
 
   must_check = 0;
   if (restart_check || fix_check) must_check = 1;
-  if (build_once) must_check = 0;
 
   // set special_flag for 1-2, 1-3, 1-4 neighbors
   // flag[0] is not used, flag[1] = 1-2, flag[2] = 1-3, flag[3] = 1-4
@@ -1411,7 +1409,7 @@ int Neighbor::check_distance()
 /* ----------------------------------------------------------------------
    build perpetuals neighbor lists
    called at setup and every few timesteps during run or minimization
-   topology lists only built if topoflag = 1, USER-CUDA calls with topoflag = 0
+   topology lists also built if topoflag = 1, USER-CUDA calls with topoflag = 0
 ------------------------------------------------------------------------- */
 
 void Neighbor::build(int topoflag)
-- 
GitLab


From 7f430f9e62cf514eb0dce3e1483fec720909808f Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 5 Jan 2015 22:28:23 +0000
Subject: [PATCH 047/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12869
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_commands.html | 28 ++++++++++++++--------------
 doc/Section_commands.txt  |  1 +
 doc/fix_bond_swap.html    |  4 +++-
 doc/fix_bond_swap.txt     |  4 +++-
 doc/neigh_modify.html     | 17 +++++++++++------
 doc/neigh_modify.txt      | 17 +++++++++++------
 6 files changed, 43 insertions(+), 28 deletions(-)

diff --git a/doc/Section_commands.html b/doc/Section_commands.html
index 7b1d3ce650..20e547d4e2 100644
--- a/doc/Section_commands.html
+++ b/doc/Section_commands.html
@@ -399,20 +399,20 @@ This is indicated by additional letters in parenthesis: c = USER-CUDA,
 g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
 </P>
 <DIV ALIGN=center><TABLE  BORDER=1 >
-<TR ALIGN="center"><TD ><A HREF = "fix_adapt.html">adapt</A></TD><TD ><A HREF = "fix_addforce.html">addforce (c)</A></TD><TD ><A HREF = "fix_append_atoms.html">append/atoms</A></TD><TD ><A HREF = "fix_aveforce.html">aveforce (c)</A></TD><TD ><A HREF = "fix_ave_atom.html">ave/atom</A></TD><TD ><A HREF = "fix_ave_correlate.html">ave/correlate</A></TD><TD ><A HREF = "fix_ave_histo.html">ave/histo</A></TD><TD ><A HREF = "fix_ave_spatial.html">ave/spatial</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_ave_time.html">ave/time</A></TD><TD ><A HREF = "fix_balance.html">balance</A></TD><TD ><A HREF = "fix_bond_break.html">bond/break</A></TD><TD ><A HREF = "fix_bond_create.html">bond/create</A></TD><TD ><A HREF = "fix_bond_swap.html">bond/swap</A></TD><TD ><A HREF = "fix_box_relax.html">box/relax</A></TD><TD ><A HREF = "fix_deform.html">deform</A></TD><TD ><A HREF = "fix_deposit.html">deposit</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_drag.html">drag</A></TD><TD ><A HREF = "fix_dt_reset.html">dt/reset</A></TD><TD ><A HREF = "fix_efield.html">efield</A></TD><TD ><A HREF = "fix_enforce2d.html">enforce2d (c)</A></TD><TD ><A HREF = "fix_evaporate.html">evaporate</A></TD><TD ><A HREF = "fix_external.html">external</A></TD><TD ><A HREF = "fix_freeze.html">freeze (c)</A></TD><TD ><A HREF = "fix_gcmc.html">gcmc</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_gld.html">gld</A></TD><TD ><A HREF = "fix_gravity.html">gravity (co)</A></TD><TD ><A HREF = "fix_heat.html">heat</A></TD><TD ><A HREF = "fix_indent.html">indent</A></TD><TD ><A HREF = "fix_langevin.html">langevin (k)</A></TD><TD ><A HREF = "fix_lineforce.html">lineforce</A></TD><TD ><A HREF = "fix_momentum.html">momentum</A></TD><TD ><A HREF = "fix_move.html">move</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_msst.html">msst</A></TD><TD ><A HREF = "fix_neb.html">neb</A></TD><TD ><A HREF = "fix_nh.html">nph (o)</A></TD><TD ><A HREF = "fix_nphug.html">nphug (o)</A></TD><TD ><A HREF = "fix_nph_asphere.html">nph/asphere (o)</A></TD><TD ><A HREF = "fix_nph_sphere.html">nph/sphere (o)</A></TD><TD ><A HREF = "fix_nh.html">npt (co)</A></TD><TD ><A HREF = "fix_npt_asphere.html">npt/asphere (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_npt_sphere.html">npt/sphere (o)</A></TD><TD ><A HREF = "fix_nve.html">nve (cko)</A></TD><TD ><A HREF = "fix_nve_asphere.html">nve/asphere</A></TD><TD ><A HREF = "fix_nve_asphere_noforce.html">nve/asphere/noforce</A></TD><TD ><A HREF = "fix_nve_body.html">nve/body</A></TD><TD ><A HREF = "fix_nve_limit.html">nve/limit</A></TD><TD ><A HREF = "fix_nve_line.html">nve/line</A></TD><TD ><A HREF = "fix_nve_noforce.html">nve/noforce</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_nve_sphere.html">nve/sphere (o)</A></TD><TD ><A HREF = "fix_nve_tri.html">nve/tri</A></TD><TD ><A HREF = "fix_nh.html">nvt (co)</A></TD><TD ><A HREF = "fix_nvt_asphere.html">nvt/asphere (o)</A></TD><TD ><A HREF = "fix_nvt_sllod.html">nvt/sllod (o)</A></TD><TD ><A HREF = "fix_nvt_sphere.html">nvt/sphere (o)</A></TD><TD ><A HREF = "fix_oneway.html">oneway</A></TD><TD ><A HREF = "fix_orient_fcc.html">orient/fcc</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_planeforce.html">planeforce</A></TD><TD ><A HREF = "fix_poems.html">poems</A></TD><TD ><A HREF = "fix_pour.html">pour</A></TD><TD ><A HREF = "fix_press_berendsen.html">press/berendsen</A></TD><TD ><A HREF = "fix_print.html">print</A></TD><TD ><A HREF = "fix_property_atom.html">property/atom</A></TD><TD ><A HREF = "fix_qeq_comb.html">qeq/comb (o)</A></TD><TD ><A HREF = "fix_qeq.html">qeq/dynamic</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_qeq.html">qeq/point</A></TD><TD ><A HREF = "fix_qeq.html">qeq/shielded</A></TD><TD ><A HREF = "fix_qeq.html">qeq/slater</A></TD><TD ><A HREF = "fix_reax_bonds.html">reax/bonds</A></TD><TD ><A HREF = "fix_recenter.html">recenter</A></TD><TD ><A HREF = "fix_restrain.html">restrain</A></TD><TD ><A HREF = "fix_rigid.html">rigid (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nph (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_rigid.html">rigid/npt (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nve (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nvt (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small/nph</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small/npt</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small/nve</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small/nvt</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_setforce.html">setforce (c)</A></TD><TD ><A HREF = "fix_shake.html">shake (c)</A></TD><TD ><A HREF = "fix_spring.html">spring</A></TD><TD ><A HREF = "fix_spring_rg.html">spring/rg</A></TD><TD ><A HREF = "fix_spring_self.html">spring/self</A></TD><TD ><A HREF = "fix_srd.html">srd</A></TD><TD ><A HREF = "fix_store_force.html">store/force</A></TD><TD ><A HREF = "fix_store_state.html">store/state</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_temp_berendsen.html">temp/berendsen (c)</A></TD><TD ><A HREF = "fix_temp_csvr.html">temp/csvr</A></TD><TD ><A HREF = "fix_temp_rescale.html">temp/rescale (c)</A></TD><TD ><A HREF = "fix_thermal_conductivity.html">thermal/conductivity</A></TD><TD ><A HREF = "fix_tmd.html">tmd</A></TD><TD ><A HREF = "fix_ttm.html">ttm</A></TD><TD ><A HREF = "fix_tune_kspace.html">tune/kspace</A></TD><TD ><A HREF = "fix_vector.html">vector</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_viscosity.html">viscosity</A></TD><TD ><A HREF = "fix_viscous.html">viscous (c)</A></TD><TD ><A HREF = "fix_wall.html">wall/colloid</A></TD><TD ><A HREF = "fix_wall_gran.html">wall/gran</A></TD><TD ><A HREF = "fix_wall.html">wall/harmonic</A></TD><TD ><A HREF = "fix_wall.html">wall/lj1043</A></TD><TD ><A HREF = "fix_wall.html">wall/lj126</A></TD><TD ><A HREF = "fix_wall.html">wall/lj93</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_wall_piston.html">wall/piston</A></TD><TD ><A HREF = "fix_wall_reflect.html">wall/reflect</A></TD><TD ><A HREF = "fix_wall_region.html">wall/region</A></TD><TD ><A HREF = "fix_wall_srd.html">wall/srd</A> 
+<TR ALIGN="center"><TD ><A HREF = "fix_adapt.html">adapt</A></TD><TD ><A HREF = "fix_addforce.html">addforce (c)</A></TD><TD ><A HREF = "fix_append_atoms.html">append/atoms</A></TD><TD ><A HREF = "fix_atom_swap.html">atom/swap</A></TD><TD ><A HREF = "fix_aveforce.html">aveforce (c)</A></TD><TD ><A HREF = "fix_ave_atom.html">ave/atom</A></TD><TD ><A HREF = "fix_ave_correlate.html">ave/correlate</A></TD><TD ><A HREF = "fix_ave_histo.html">ave/histo</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_ave_spatial.html">ave/spatial</A></TD><TD ><A HREF = "fix_ave_time.html">ave/time</A></TD><TD ><A HREF = "fix_balance.html">balance</A></TD><TD ><A HREF = "fix_bond_break.html">bond/break</A></TD><TD ><A HREF = "fix_bond_create.html">bond/create</A></TD><TD ><A HREF = "fix_bond_swap.html">bond/swap</A></TD><TD ><A HREF = "fix_box_relax.html">box/relax</A></TD><TD ><A HREF = "fix_deform.html">deform</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_deposit.html">deposit</A></TD><TD ><A HREF = "fix_drag.html">drag</A></TD><TD ><A HREF = "fix_dt_reset.html">dt/reset</A></TD><TD ><A HREF = "fix_efield.html">efield</A></TD><TD ><A HREF = "fix_enforce2d.html">enforce2d (c)</A></TD><TD ><A HREF = "fix_evaporate.html">evaporate</A></TD><TD ><A HREF = "fix_external.html">external</A></TD><TD ><A HREF = "fix_freeze.html">freeze (c)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_gcmc.html">gcmc</A></TD><TD ><A HREF = "fix_gld.html">gld</A></TD><TD ><A HREF = "fix_gravity.html">gravity (co)</A></TD><TD ><A HREF = "fix_heat.html">heat</A></TD><TD ><A HREF = "fix_indent.html">indent</A></TD><TD ><A HREF = "fix_langevin.html">langevin (k)</A></TD><TD ><A HREF = "fix_lineforce.html">lineforce</A></TD><TD ><A HREF = "fix_momentum.html">momentum</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_move.html">move</A></TD><TD ><A HREF = "fix_msst.html">msst</A></TD><TD ><A HREF = "fix_neb.html">neb</A></TD><TD ><A HREF = "fix_nh.html">nph (o)</A></TD><TD ><A HREF = "fix_nphug.html">nphug (o)</A></TD><TD ><A HREF = "fix_nph_asphere.html">nph/asphere (o)</A></TD><TD ><A HREF = "fix_nph_sphere.html">nph/sphere (o)</A></TD><TD ><A HREF = "fix_nh.html">npt (co)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_npt_asphere.html">npt/asphere (o)</A></TD><TD ><A HREF = "fix_npt_sphere.html">npt/sphere (o)</A></TD><TD ><A HREF = "fix_nve.html">nve (cko)</A></TD><TD ><A HREF = "fix_nve_asphere.html">nve/asphere</A></TD><TD ><A HREF = "fix_nve_asphere_noforce.html">nve/asphere/noforce</A></TD><TD ><A HREF = "fix_nve_body.html">nve/body</A></TD><TD ><A HREF = "fix_nve_limit.html">nve/limit</A></TD><TD ><A HREF = "fix_nve_line.html">nve/line</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_nve_noforce.html">nve/noforce</A></TD><TD ><A HREF = "fix_nve_sphere.html">nve/sphere (o)</A></TD><TD ><A HREF = "fix_nve_tri.html">nve/tri</A></TD><TD ><A HREF = "fix_nh.html">nvt (co)</A></TD><TD ><A HREF = "fix_nvt_asphere.html">nvt/asphere (o)</A></TD><TD ><A HREF = "fix_nvt_sllod.html">nvt/sllod (o)</A></TD><TD ><A HREF = "fix_nvt_sphere.html">nvt/sphere (o)</A></TD><TD ><A HREF = "fix_oneway.html">oneway</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_orient_fcc.html">orient/fcc</A></TD><TD ><A HREF = "fix_planeforce.html">planeforce</A></TD><TD ><A HREF = "fix_poems.html">poems</A></TD><TD ><A HREF = "fix_pour.html">pour</A></TD><TD ><A HREF = "fix_press_berendsen.html">press/berendsen</A></TD><TD ><A HREF = "fix_print.html">print</A></TD><TD ><A HREF = "fix_property_atom.html">property/atom</A></TD><TD ><A HREF = "fix_qeq_comb.html">qeq/comb (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_qeq.html">qeq/dynamic</A></TD><TD ><A HREF = "fix_qeq.html">qeq/point</A></TD><TD ><A HREF = "fix_qeq.html">qeq/shielded</A></TD><TD ><A HREF = "fix_qeq.html">qeq/slater</A></TD><TD ><A HREF = "fix_reax_bonds.html">reax/bonds</A></TD><TD ><A HREF = "fix_recenter.html">recenter</A></TD><TD ><A HREF = "fix_restrain.html">restrain</A></TD><TD ><A HREF = "fix_rigid.html">rigid (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_rigid.html">rigid/nph (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/npt (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nve (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nvt (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small/nph</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small/npt</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small/nve</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_rigid.html">rigid/small/nvt</A></TD><TD ><A HREF = "fix_setforce.html">setforce (c)</A></TD><TD ><A HREF = "fix_shake.html">shake (c)</A></TD><TD ><A HREF = "fix_spring.html">spring</A></TD><TD ><A HREF = "fix_spring_rg.html">spring/rg</A></TD><TD ><A HREF = "fix_spring_self.html">spring/self</A></TD><TD ><A HREF = "fix_srd.html">srd</A></TD><TD ><A HREF = "fix_store_force.html">store/force</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_store_state.html">store/state</A></TD><TD ><A HREF = "fix_temp_berendsen.html">temp/berendsen (c)</A></TD><TD ><A HREF = "fix_temp_csvr.html">temp/csvr</A></TD><TD ><A HREF = "fix_temp_rescale.html">temp/rescale (c)</A></TD><TD ><A HREF = "fix_thermal_conductivity.html">thermal/conductivity</A></TD><TD ><A HREF = "fix_tmd.html">tmd</A></TD><TD ><A HREF = "fix_ttm.html">ttm</A></TD><TD ><A HREF = "fix_tune_kspace.html">tune/kspace</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_vector.html">vector</A></TD><TD ><A HREF = "fix_viscosity.html">viscosity</A></TD><TD ><A HREF = "fix_viscous.html">viscous (c)</A></TD><TD ><A HREF = "fix_wall.html">wall/colloid</A></TD><TD ><A HREF = "fix_wall_gran.html">wall/gran</A></TD><TD ><A HREF = "fix_wall.html">wall/harmonic</A></TD><TD ><A HREF = "fix_wall.html">wall/lj1043</A></TD><TD ><A HREF = "fix_wall.html">wall/lj126</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_wall.html">wall/lj93</A></TD><TD ><A HREF = "fix_wall_piston.html">wall/piston</A></TD><TD ><A HREF = "fix_wall_reflect.html">wall/reflect</A></TD><TD ><A HREF = "fix_wall_region.html">wall/region</A></TD><TD ><A HREF = "fix_wall_srd.html">wall/srd</A> 
 </TD></TR></TABLE></DIV>
 
 <P>These are additional fix styles in USER packages, which can be used if
diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt
index 08db07a1ec..09baad3151 100644
--- a/doc/Section_commands.txt
+++ b/doc/Section_commands.txt
@@ -468,6 +468,7 @@ g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
 "adapt"_fix_adapt.html,
 "addforce (c)"_fix_addforce.html,
 "append/atoms"_fix_append_atoms.html,
+"atom/swap"_fix_atom_swap.html,
 "aveforce (c)"_fix_aveforce.html,
 "ave/atom"_fix_ave_atom.html,
 "ave/correlate"_fix_ave_correlate.html,
diff --git a/doc/fix_bond_swap.html b/doc/fix_bond_swap.html
index 2c38100e53..fbf2288613 100644
--- a/doc/fix_bond_swap.html
+++ b/doc/fix_bond_swap.html
@@ -183,7 +183,9 @@ hops away along the chain backbone.
 a bond swap are not considered.  Thus a simulation that uses this fix
 cannot use a dihedral or improper potential.
 </P>
-<P><B>Related commands:</B> none
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_atom_swap.html">fix atom/swap</A>
 </P>
 <P><B>Default:</B> none
 </P>
diff --git a/doc/fix_bond_swap.txt b/doc/fix_bond_swap.txt
index 2e418f9151..7523f1117f 100755
--- a/doc/fix_bond_swap.txt
+++ b/doc/fix_bond_swap.txt
@@ -180,7 +180,9 @@ Currently, energy changes in dihedral and improper interactions due to
 a bond swap are not considered.  Thus a simulation that uses this fix
 cannot use a dihedral or improper potential.
 
-[Related commands:] none
+[Related commands:]
+
+"fix atom/swap"_fix_atom_swap.html
 
 [Default:] none
 
diff --git a/doc/neigh_modify.html b/doc/neigh_modify.html
index 93d77bcd90..f9445676ed 100644
--- a/doc/neigh_modify.html
+++ b/doc/neigh_modify.html
@@ -73,12 +73,17 @@ has passed).  If the <I>check</I> setting is <I>no</I>, the list is built on the
 <I>check</I> setting is <I>yes</I>, then the list is only built on a particular
 step if some atom has moved more than half the skin distance
 (specified in the <A HREF = "neighbor.html">neighbor</A> command) since the last
-build. If the <I>once</I> setting is yes, then the neighbor list is only
-built once at the beginning of each run, and never rebuilt.  This
-should only be done if you are certain atoms will not move far enough
-that the list should be rebuilt.  E.g. running a simulation of a cold
-crystal.  Note that it is not that expensive to check if neighbor
-lists should be rebuilt.
+build.
+</P>
+<P>If the <I>once</I> setting is yes, then the neighbor list is only built
+once at the beginning of each run, and never rebuilt, except on steps
+when a restart file is written, or steps when a fix forces a rebuild
+to occur (e.g. fixes that create or delete atoms, such as <A HREF = "fix_deposit.html">fix
+deposit</A> or <A HREF = "fix_evaporate.html">fix evaporate</A>).
+This setting should only be made if you are certain atoms will not
+move far enough that the neighbor list should be rebuilt, e.g. running
+a simulation of a cold crystal.  Note that it is not that expensive to
+check if neighbor lists should be rebuilt.
 </P>
 <P>When the rRESPA integrator is used (see the <A HREF = "run_style.html">run_style</A>
 command), the <I>every</I> and <I>delay</I> parameters refer to the longest
diff --git a/doc/neigh_modify.txt b/doc/neigh_modify.txt
index 204f1ef3c0..2e862edcec 100644
--- a/doc/neigh_modify.txt
+++ b/doc/neigh_modify.txt
@@ -68,12 +68,17 @@ has passed).  If the {check} setting is {no}, the list is built on the
 {check} setting is {yes}, then the list is only built on a particular
 step if some atom has moved more than half the skin distance
 (specified in the "neighbor"_neighbor.html command) since the last
-build. If the {once} setting is yes, then the neighbor list is only
-built once at the beginning of each run, and never rebuilt.  This
-should only be done if you are certain atoms will not move far enough
-that the list should be rebuilt.  E.g. running a simulation of a cold
-crystal.  Note that it is not that expensive to check if neighbor
-lists should be rebuilt.
+build.
+
+If the {once} setting is yes, then the neighbor list is only built
+once at the beginning of each run, and never rebuilt, except on steps
+when a restart file is written, or steps when a fix forces a rebuild
+to occur (e.g. fixes that create or delete atoms, such as "fix
+deposit"_fix_deposit.html or "fix evaporate"_fix_evaporate.html).
+This setting should only be made if you are certain atoms will not
+move far enough that the neighbor list should be rebuilt, e.g. running
+a simulation of a cold crystal.  Note that it is not that expensive to
+check if neighbor lists should be rebuilt.
 
 When the rRESPA integrator is used (see the "run_style"_run_style.html
 command), the {every} and {delay} parameters refer to the longest
-- 
GitLab


From 8e4b5a135c7c558fe2d802cf8243be9044f4a372 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 5 Jan 2015 22:30:33 +0000
Subject: [PATCH 048/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12870
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MC/fix_atom_swap.cpp | 523 +++++++++++++++++++++++++++++++++++++++
 src/MC/fix_atom_swap.h   | 108 ++++++++
 2 files changed, 631 insertions(+)
 create mode 100644 src/MC/fix_atom_swap.cpp
 create mode 100644 src/MC/fix_atom_swap.h

diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp
new file mode 100644
index 0000000000..51c584c7c4
--- /dev/null
+++ b/src/MC/fix_atom_swap.cpp
@@ -0,0 +1,523 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Paul Crozier (SNL)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdlib.h"
+#include "string.h"
+#include "fix_atom_swap.h"
+#include "atom.h"
+#include "atom_vec.h"
+#include "atom_vec_hybrid.h"
+#include "update.h"
+#include "modify.h"
+#include "fix.h"
+#include "comm.h"
+#include "compute.h"
+#include "group.h"
+#include "domain.h"
+#include "region.h"
+#include "random_park.h"
+#include "force.h"
+#include "pair.h"
+#include "bond.h"
+#include "angle.h"
+#include "dihedral.h"
+#include "improper.h"
+#include "kspace.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+#include "thermo.h"
+#include "output.h"
+#include "neighbor.h"
+#include <iostream>
+
+using namespace std;
+using namespace LAMMPS_NS;
+using namespace FixConst;
+using namespace MathConst;
+
+/* ---------------------------------------------------------------------- */
+
+FixAtomSwap::FixAtomSwap(LAMMPS *lmp, int narg, char **arg) :
+  Fix(lmp, narg, arg)
+{
+  if (narg < 9) error->all(FLERR,"Illegal fix atom/swap command");
+
+  dynamic_group_allow = 1;
+    
+  vector_flag = 1;
+  size_vector = 2;
+  global_freq = 1;
+  extvector = 0;
+  restart_global = 1;
+  time_depend = 1;
+
+  // required args
+
+  nevery = force->inumeric(FLERR,arg[3]);
+  ncycles = force->inumeric(FLERR,arg[4]);
+  atom_swap_itype = force->inumeric(FLERR,arg[5]);
+  atom_swap_jtype = force->inumeric(FLERR,arg[6]);
+  seed = force->inumeric(FLERR,arg[7]); 
+  double temperature = force->numeric(FLERR,arg[8]);
+  beta = 1.0/(force->boltz*temperature);   
+
+  if (ncycles < 0) error->all(FLERR,"Illegal fix atom/swap command");
+  if (seed <= 0) error->all(FLERR,"Illegal fix atom/swap command");
+
+  // read options from end of input line
+
+  options(narg-9,&arg[9]);
+
+  // random number generator, same for all procs
+
+  random_equal = new RanPark(lmp,seed);
+  
+  // set up reneighboring
+
+  force_reneighbor = 1;
+  next_reneighbor = update->ntimestep + 1;
+
+  // zero out counters
+
+  nswap_attempts = 0.0;
+  nswap_successes = 0.0;
+
+  atom_swap_nmax = 0;
+  local_swap_iatom_list = NULL;
+  local_swap_jatom_list = NULL;
+
+  // set comm size needed by this Fix
+
+  if (atom->q_flag) comm_forward = 2;
+  else comm_forward = 1;
+
+}
+
+/* ----------------------------------------------------------------------
+   parse optional parameters at end of input line
+------------------------------------------------------------------------- */
+
+void FixAtomSwap::options(int narg, char **arg)
+{
+  if (narg < 0) error->all(FLERR,"Illegal fix atom/swap command");
+
+  regionflag = 0; 
+  iregion = -1; 
+  
+  int iarg = 0;
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"region") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix atom/swap command");
+      iregion = domain->find_region(arg[iarg+1]);
+      if (iregion == -1)
+        error->all(FLERR,"Region ID for fix atom/swap does not exist");
+      int n = strlen(arg[iarg+1]) + 1;
+      idregion = new char[n];
+      strcpy(idregion,arg[iarg+1]);
+      regionflag = 1;
+      iarg += 2;
+    } else error->all(FLERR,"Illegal fix atom/swap command");
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixAtomSwap::~FixAtomSwap()
+{
+  if (regionflag) delete [] idregion;
+  delete random_equal;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixAtomSwap::setmask()
+{
+  int mask = 0;
+  mask |= PRE_EXCHANGE;
+  return mask;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixAtomSwap::init()
+{ 
+  char *id_pe = (char *) "thermo_pe";
+  int ipe = modify->find_compute(id_pe);
+  c_pe = modify->compute[ipe];
+
+  int *type = atom->type;
+
+  if ((atom_swap_itype <= 0 || atom_swap_itype > atom->ntypes) ||
+      (atom_swap_jtype <= 0 || atom_swap_jtype > atom->ntypes))
+    error->all(FLERR,"Invalid atom type in fix atom/swap command");
+
+  if (atom->q_flag) {
+    bool firsti = true;
+    bool firstj = true;
+    for (int i = 0; i < atom->nlocal; i++) {
+      if (type[i] == atom_swap_itype) {
+        if (firsti) qitype = atom->q[i];
+        firsti = false;
+        if (qitype != atom->q[i])
+          error->all(FLERR,"All atoms of a swapped type must have the same charge.");
+      } else if (type[i] == atom_swap_jtype) {
+        if (firstj) qjtype = atom->q[i];
+        firstj = false;
+        if (qjtype != atom->q[i])
+          error->all(FLERR,"All atoms of a swapped type must have the same charge.");
+      }
+    }
+  }
+  
+  // check to see if itype and jtype cutoffs are the same
+  // if not, reneighboring will be needed between swaps
+  
+  double **cutsq = force->pair->cutsq;
+  unequal_cutoffs = false;
+  for (int ktype = 1; ktype <= atom->ntypes; ktype++)
+    if (cutsq[atom_swap_itype][ktype] != cutsq[atom_swap_jtype][ktype])
+      unequal_cutoffs = true;
+  
+  // check that no swappable atoms are in atom->firstgroup
+  // swapping such an atom might not leave firstgroup atoms first
+  
+  if (atom->firstgroup >= 0) {
+    int *mask = atom->mask;
+    int firstgroupbit = group->bitmask[atom->firstgroup];
+
+    int flag = 0;
+    for (int i = 0; i < atom->nlocal; i++)
+      if ((mask[i] == groupbit) && (mask[i] && firstgroupbit)) flag = 1;
+    
+    int flagall;
+    MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world);
+
+    if (flagall)
+      error->all(FLERR,"Cannot do atom/swap on atoms in atom_modify first group");
+  }
+}
+
+/* ----------------------------------------------------------------------
+   attempt Monte Carlo swaps
+------------------------------------------------------------------------- */
+
+void FixAtomSwap::pre_exchange()
+{
+  // just return if should not be called on this timestep
+
+  if (next_reneighbor != update->ntimestep) return;
+  
+  if (domain->triclinic) domain->x2lamda(atom->nlocal);
+  domain->pbc();
+  comm->exchange();
+  comm->borders();
+  if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
+  if (modify->n_pre_neighbor) modify->pre_neighbor();
+  neighbor->build();
+  
+  energy_stored = energy_full();
+  update_swap_atoms_list();
+
+  if ((niswap == 0) || (njswap == 0)) return;
+  
+  int nsuccess = 0;
+  for (int i = 0; i < ncycles; i++) nsuccess += attempt_swap();
+  
+  nswap_attempts += ncycles;
+  nswap_successes += nsuccess;
+  
+  next_reneighbor = update->ntimestep + nevery;
+}
+
+/* ----------------------------------------------------------------------
+------------------------------------------------------------------------- */
+
+int FixAtomSwap::attempt_swap()
+{
+  double energy_before = energy_stored;
+  
+  int i = pick_i_swap_atom();
+  int j = pick_j_swap_atom();
+
+  if (i >= 0) {
+    atom->type[i] = atom_swap_jtype;
+    if (atom->q_flag) atom->q[i] = qjtype;
+  }
+  if (j >= 0) {
+    atom->type[j] = atom_swap_itype;
+    if (atom->q_flag) atom->q[j] = qitype;
+  }
+  
+  if (unequal_cutoffs) {
+    if (domain->triclinic) domain->x2lamda(atom->nlocal);
+    domain->pbc();
+    comm->exchange();
+    comm->borders();
+    if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
+    if (modify->n_pre_neighbor) modify->pre_neighbor();
+    neighbor->build();
+  } else {
+    comm->forward_comm_fix(this);
+  }
+  
+  double energy_after = energy_full();
+
+  if (random_equal->uniform() < 
+      exp(beta*(energy_before - energy_after))) {
+    update_swap_atoms_list();
+    energy_stored = energy_after;
+    return 1;
+  } else {
+    if (i >= 0) {
+      atom->type[i] = atom_swap_itype;
+      if (atom->q_flag) atom->q[i] = qitype;
+    }
+    if (j >= 0) {
+      atom->type[j] = atom_swap_jtype;
+      if (atom->q_flag) atom->q[j] = qjtype;
+    }
+    energy_stored = energy_before;
+  } 
+  return 0;
+}
+
+/* ----------------------------------------------------------------------
+   compute system potential energy
+------------------------------------------------------------------------- */
+
+double FixAtomSwap::energy_full()
+{ 
+  int eflag = 1;
+  int vflag = 0;
+
+  if (force->pair) force->pair->compute(eflag,vflag);
+
+  if (atom->molecular) {
+    if (force->bond) force->bond->compute(eflag,vflag);
+    if (force->angle) force->angle->compute(eflag,vflag);
+    if (force->dihedral) force->dihedral->compute(eflag,vflag);
+    if (force->improper) force->improper->compute(eflag,vflag);
+  }
+
+  if (force->kspace) force->kspace->compute(eflag,vflag);
+ 
+  update->eflag_global = update->ntimestep;
+  double total_energy = c_pe->compute_scalar();
+  if (output->thermo->normflag) total_energy *= atom->natoms;
+
+  return total_energy;
+}
+
+/* ----------------------------------------------------------------------
+------------------------------------------------------------------------- */
+
+int FixAtomSwap::pick_i_swap_atom()
+{
+  int i = -1;
+  int iwhichglobal = static_cast<int> (niswap*random_equal->uniform());
+  if ((iwhichglobal >= niswap_before) &&
+      (iwhichglobal < niswap_before + niswap_local)) {
+    int iwhichlocal = iwhichglobal - niswap_before;
+    i = local_swap_iatom_list[iwhichlocal];
+  }
+
+  return i;
+}
+
+/* ----------------------------------------------------------------------
+------------------------------------------------------------------------- */
+
+int FixAtomSwap::pick_j_swap_atom()
+{
+  int j = -1;
+  int jwhichglobal = static_cast<int> (njswap*random_equal->uniform());
+  if ((jwhichglobal >= njswap_before) &&
+      (jwhichglobal < njswap_before + njswap_local)) {
+    int jwhichlocal = jwhichglobal - njswap_before;
+    j = local_swap_jatom_list[jwhichlocal];
+  }
+
+  return j;
+}
+
+/* ----------------------------------------------------------------------
+   update the list of gas atoms
+------------------------------------------------------------------------- */
+
+void FixAtomSwap::update_swap_atoms_list()
+{
+  int nlocal = atom->nlocal;
+  int *type = atom->type;
+  double **x = atom->x;
+      
+  if (nlocal > atom_swap_nmax) {
+    memory->sfree(local_swap_iatom_list);
+    memory->sfree(local_swap_jatom_list);
+    atom_swap_nmax = atom->nmax;
+    local_swap_iatom_list = (int *) memory->smalloc(atom_swap_nmax*sizeof(int),
+     "MCSWAP:local_swap_iatom_list");
+    local_swap_jatom_list = (int *) memory->smalloc(atom_swap_nmax*sizeof(int),
+     "MCSWAP:local_swap_jatom_list");
+  }
+
+  niswap_local = 0;
+  njswap_local = 0;
+  
+  if (regionflag) {
+  
+    for (int i = 0; i < nlocal; i++) {
+      if (domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]) == 1) {
+        if (atom->mask[i] & groupbit) {
+          if (type[i] == atom_swap_itype) {
+            local_swap_iatom_list[niswap_local] = i;
+            niswap_local++;
+          } else if (type[i] == atom_swap_jtype) {
+            local_swap_jatom_list[njswap_local] = i;
+            njswap_local++;
+          }
+        }
+      }
+    }
+
+  } else {
+    for (int i = 0; i < nlocal; i++) {
+      if (atom->mask[i] & groupbit) {
+        if (type[i] == atom_swap_itype) {
+          local_swap_iatom_list[niswap_local] = i;
+          niswap_local++;
+        } else if (type[i] == atom_swap_jtype) {
+          local_swap_jatom_list[njswap_local] = i;
+          njswap_local++;
+        }
+      }
+    }
+  }
+
+  MPI_Allreduce(&niswap_local,&niswap,1,MPI_INT,MPI_SUM,world);
+  MPI_Scan(&niswap_local,&niswap_before,1,MPI_INT,MPI_SUM,world);
+  niswap_before -= niswap_local;
+  
+  MPI_Allreduce(&njswap_local,&njswap,1,MPI_INT,MPI_SUM,world);
+  MPI_Scan(&njswap_local,&njswap_before,1,MPI_INT,MPI_SUM,world);
+  njswap_before -= njswap_local;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixAtomSwap::pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc)
+{
+  int i,j,m;
+
+  int *type = atom->type;
+  double *q = atom->q;
+  
+  m = 0;
+
+  if (atom->q_flag) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = type[j];
+      buf[m++] = q[j];
+    }
+  } else {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = type[j];
+    }
+  }
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixAtomSwap::unpack_forward_comm(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  int *type = atom->type;
+  double *q = atom->q;
+  
+  m = 0;
+  last = first + n;
+
+  if (atom->q_flag) {
+    for (i = first; i < last; i++) {
+      type[i] = static_cast<int> (buf[m++]);
+      q[i] = buf[m++];
+    }
+  } else {
+    for (i = first; i < last; i++)
+      type[i] = static_cast<int> (buf[m++]);
+  }
+}
+
+/* ----------------------------------------------------------------------
+  return acceptance ratio
+------------------------------------------------------------------------- */
+
+double FixAtomSwap::compute_vector(int n)
+{
+  if (n == 0) return nswap_attempts;
+  if (n == 1) return nswap_successes;
+  return 0.0;
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local atom-based arrays
+------------------------------------------------------------------------- */
+
+double FixAtomSwap::memory_usage()
+{
+  double bytes = atom_swap_nmax * sizeof(int);
+  return bytes;
+}
+
+/* ----------------------------------------------------------------------
+   pack entire state of Fix into one write
+------------------------------------------------------------------------- */
+
+void FixAtomSwap::write_restart(FILE *fp)
+{
+  int n = 0;
+  double list[4];
+  list[n++] = random_equal->state();
+  list[n++] = next_reneighbor;
+
+  if (comm->me == 0) {
+    int size = n * sizeof(double);
+    fwrite(&size,sizeof(int),1,fp);
+    fwrite(list,sizeof(double),n,fp);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   use state info from restart file to restart the Fix
+------------------------------------------------------------------------- */
+
+void FixAtomSwap::restart(char *buf)
+{
+  int n = 0;
+  double *list = (double *) buf;
+
+  seed = static_cast<int> (list[n++]);
+  random_equal->reset(seed);
+
+  next_reneighbor = static_cast<int> (list[n++]);
+}
diff --git a/src/MC/fix_atom_swap.h b/src/MC/fix_atom_swap.h
new file mode 100644
index 0000000000..0884bec24c
--- /dev/null
+++ b/src/MC/fix_atom_swap.h
@@ -0,0 +1,108 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(atom/swap,FixAtomSwap)
+
+#else
+
+#ifndef LMP_FIX_MCSWAP_H
+#define LMP_FIX_MCSWAP_H
+
+#include "stdio.h"
+#include "fix.h"
+
+namespace LAMMPS_NS {
+
+class FixAtomSwap : public Fix {
+ public:
+  FixAtomSwap(class LAMMPS *, int, char **);
+  ~FixAtomSwap();
+  int setmask();
+  void init();
+  void pre_exchange();
+  int attempt_swap();
+  double energy_full();
+  int pick_i_swap_atom();
+  int pick_j_swap_atom();
+  void update_swap_atoms_list();
+  int pack_forward_comm(int, int *, double *, int, int *);
+  void unpack_forward_comm(int, int, double *);
+  double compute_vector(int);
+  double memory_usage();
+  void write_restart(FILE *);
+  void restart(char *);
+
+ private:
+  int atom_swap_itype,atom_swap_jtype,nevery,seed;
+  int ncycles;
+  int niswap,njswap;                      // # of swap atoms on all procs
+  int niswap_local,njswap_local;          // # of swap atoms on this proc
+  int niswap_before,njswap_before;        // # of swap atoms on procs < this proc
+  int regionflag;                         // 0 = anywhere in box, 1 = specific region
+  int iregion;                            // swap region
+  char *idregion;                         // swap region id
+
+  double nswap_attempts;
+  double nswap_successes;
+
+  bool unequal_cutoffs;
+  
+  int atom_swap_nmax;
+  double beta;
+  double qitype,qjtype;
+  double energy_stored;
+  int *local_swap_iatom_list;
+  int *local_swap_jatom_list;
+
+  class RanPark *random_equal;
+  
+  class Compute *c_pe;
+
+  void options(int, char **);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Region ID for fix atom/swap does not exist
+
+Self-explanatory.
+
+E: Invalid atom type in fix atom/swap command
+
+The atom type specified in the atom/swap command does not exist.
+
+E: Illegal fix atom/swap gas mass <= 0
+
+The computed mass of the designated atom type was less 
+than or equal to zero.
+
+E: Cannot do atom/swap on atoms in atom_modify first group
+
+This is a restriction due to the way atoms are organized in a list to
+enable the atom_modify first command.
+
+
+*/
-- 
GitLab


From f9085bf02834026a6ef9f552fca025a82e958c77 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 5 Jan 2015 22:34:44 +0000
Subject: [PATCH 049/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12872
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_intro.html | 4 +++-
 doc/Section_intro.txt  | 4 +++-
 2 files changed, 6 insertions(+), 2 deletions(-)

diff --git a/doc/Section_intro.html b/doc/Section_intro.html
index de104b5a2e..e4233e1fd7 100644
--- a/doc/Section_intro.html
+++ b/doc/Section_intro.html
@@ -188,7 +188,9 @@ commands)
 <LI>  harmonic (umbrella) constraint forces
 <LI>  rigid body constraints
 <LI>  SHAKE bond and angle constraints
-<LI>  bond breaking, formation, swapping
+<LI>  Monte Carlo bond breaking, formation, swapping
+<LI>  Monte Carlo atom swapping
+<LI>  atom/molecule insertion and deletion
 <LI>  walls of various kinds
 <LI>  non-equilibrium molecular dynamics (NEMD)
 <LI>  variety of additional boundary conditions and constraints 
diff --git a/doc/Section_intro.txt b/doc/Section_intro.txt
index 4fea222404..5021af41c8 100644
--- a/doc/Section_intro.txt
+++ b/doc/Section_intro.txt
@@ -189,7 +189,9 @@ Ensembles, constraints, and boundary conditions :h4
   harmonic (umbrella) constraint forces
   rigid body constraints
   SHAKE bond and angle constraints
-  bond breaking, formation, swapping
+  Monte Carlo bond breaking, formation, swapping
+  Monte Carlo atom swapping
+  atom/molecule insertion and deletion
   walls of various kinds
   non-equilibrium molecular dynamics (NEMD)
   variety of additional boundary conditions and constraints :ul
-- 
GitLab


From ddeb3f59c13900ec287f2b1ee1bb7b2db1c2613e Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 5 Jan 2015 22:45:29 +0000
Subject: [PATCH 050/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12874
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-OMP/fix_rigid_nh_omp.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/USER-OMP/fix_rigid_nh_omp.cpp b/src/USER-OMP/fix_rigid_nh_omp.cpp
index 1b16657c9c..38c09064f2 100644
--- a/src/USER-OMP/fix_rigid_nh_omp.cpp
+++ b/src/USER-OMP/fix_rigid_nh_omp.cpp
@@ -41,6 +41,7 @@
 using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace MathConst;
+using namespace MathExtra;
 
 enum{SINGLE,MOLECULE,GROUP};	// same as in FixRigid
 enum{ISO,ANISO,TRICLINIC};	// same as in FixRigid
-- 
GitLab


From a34caad41a824ca175901aa9fe3c2a3665efacb7 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 5 Jan 2015 22:47:05 +0000
Subject: [PATCH 051/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12875
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index d75dd9d689..d9d797c467 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "22 Dec 2014"
+#define LAMMPS_VERSION "5 Jan 2015"
-- 
GitLab


From 2139d30bc41911787693f697b8076ade36210c4f Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 5 Jan 2015 22:47:09 +0000
Subject: [PATCH 052/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12876
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index 6640bb291c..2aa4b05594 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="22 Dec 2014 version">
+<META NAME="docnumber" CONTENT="5 Jan 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>22 Dec 2014 version 
+<CENTER><H4>5 Jan 2015 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index 5c6a8b9a9b..f7553803cc 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="22 Dec 2014 version">
+<META NAME="docnumber" CONTENT="5 Jan 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-22 Dec 2014 version :c,h4
+5 Jan 2015 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From 3c864bd3179f8ef0610adf0d98ad8b17c3dd37a3 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 6 Jan 2015 00:39:04 +0000
Subject: [PATCH 053/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12881
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/fix_atom_swap.html | 177 +++++++++++++++++++++++++++++++++++++++++
 doc/fix_atom_swap.txt  | 161 +++++++++++++++++++++++++++++++++++++
 2 files changed, 338 insertions(+)
 create mode 100644 doc/fix_atom_swap.html
 create mode 100644 doc/fix_atom_swap.txt

diff --git a/doc/fix_atom_swap.html b/doc/fix_atom_swap.html
new file mode 100644
index 0000000000..a7f879bbc7
--- /dev/null
+++ b/doc/fix_atom_swap.html
@@ -0,0 +1,177 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
+
+
+
+
+
+
+<HR>
+
+<H3>fix atom/swap command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID atom/swap N X type_1 type_2 seed T keyword values ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>atom/swap = style name of this fix command 
+
+<LI>N = invoke this fix every N steps 
+
+<LI>X = number of swaps to attempt every N steps 
+
+<LI>type_1 = first atom type to swap 
+
+<LI>type_2 = second atom type to swap 
+
+<LI>seed = random # seed (positive integer) 
+
+<LI>T = scaling temperature of the MC swaps (temperature units) 
+
+<LI>zero or more keyword/value pairs may be appended to args 
+
+<LI>keyword = <I>region</I> 
+
+<PRE>  <I>region</I> value = region-ID
+    region-ID = ID of region to use as a swap volume 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 2 all atom/swap 1 1 1 2 29494 300.0 
+fix atom_swap_fix all atom/swap 100 1 5 6 12345 298.0 region my_swap_region 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This fix performs Monte Carlo swaps of atoms of one type with atoms of
+a second type.  The specified temperature <I>T</I> is used to scale the
+energy in the criterion for accepting or rejecting each swap.  The fix
+is invoked once every <I>N</I> steps.  Each time the fix is invoked <I>X</I>
+swap attempts are made, one after the other, bewteen pairs of randomly
+selected atoms.  Two attributes of the atoms in the pair are swapped:
+the atom type and the atom charge (if defined).  Each attempted swap
+is accepted or rejected based on the Metropolis criterion using the
+Boltzmann factor exp(-Edelta / kT), where Edelta is the change in the
+system potential energy due to the swap, k is the Boltzmann constant,
+and <I>T</I> is the specified temperature.
+</P>
+<P>In addition to the MC swaps, atoms in the simulation domain will move
+via normal dynamic timestepping if a time integration fix is defined,
+e.g. <A HREF = "fix_nvt.html">fix_nvt</A>, which will result in a hybrid MC+MD
+simulation.  If a swap produces a poorly equilibrated system, a
+smaller-than-usual timestep size may be needed when running such a
+simulation.
+</P>
+<P>If the <I>region</I> keyword is not used, all atoms of <I>type_1</I> and
+<I>type_2</I> which are in the specified group are candidates for swapping.
+If the <I>region</I> keyword is used, swappable atoms must also be in the
+specified region.  Each time a swap is performed one random atom is
+chosen from the list of candidate <I>type_1</I> atoms, and one random atom
+from the list of candidate <I>type_2</I> atoms.  A pair of swapped atoms
+can thus be far apart geometrically.  If multiple swaps are attempted
+in the same timestep, an individual atom may be swapped multiple
+times.
+</P>
+<P>An additional requirement for charged systems is that all swappable
+atoms of <I>type_1</I> must have the same charge, and likewise for <I>type_2</I>.
+Atoms of <I>type_1</I> need not have the same charge as atoms of <I>type_2</I>.
+</P>
+<P>Note that this fix computes total potential energies before and after
+attempted swaps, so even systems with complicated potential energy
+calculations can be used, including the following:
+</P>
+<UL><LI>long-range electrostatics (KSpace)
+<LI>many-body pair styles
+<LI>hybrid pair styles
+<LI>EAM pair styles
+<LI>triclinic systems 
+</UL>
+<P>Some fixes have an associated potential energy.  Currently, the
+potential energy contribution due to these fixes is not included in
+the Metropolis criterion dictating atom swap probabilities. Examples
+of such fixes include: <A HREF = "fix_efield.html">efield</A>,
+<A HREF = "fix_gravity.html">gravity</A>, <A HREF = "fix_addforce.html">addforce</A>,
+<A HREF = "fix_restrain.html">restrain</A>, and <A HREF = "fix_wall.html">wall fixes</A>.
+</P>
+<P>IMPORTANT NOTE: During the swaps performed within a single timestep,
+this fix performs minimal communication to update the state of the
+system.  If the cutoff distance for all type pairs, as defined by the
+<A HREF = "pair_style.html">pair_style</A> is the same, the neighbor list does not
+need to be rebuilt when a swap takes place.  The CPU cost per swap
+will then be equivalent to roughly a single MD timestep.  If the
+cutoff distances are not the same for all type pairs, then the
+neighbor list will be rebuilt, and the CPU cost per swap will be
+higher.
+</P>
+<HR>
+
+<P>IMPORTANT NOTE: If you only wish to use this fix to relax a system
+without dynamics, e.g. to model surface segregation in an alloy, then
+you do not need to define a time integration fix.  In this scenario an
+MC-only simulation can be run in a single timestep or multiple
+timesteps as follows:
+</P>
+<PRE>fix mc all atom/swap 1 100000 ... 
+run 1 
+</PRE>
+<P>or 
+</P>
+<PRE>fix mc all atom/swap 1 1000 ... 
+run 100 
+</PRE>
+<P>In the first case, 100000 swaps are attempted in the first (only)
+timestep.  A neighbor list will only be built once, which is
+sufficient since atoms are not moving.
+</P>
+<P>In the second case, the same 100000 swaps are spread across 100
+timesteps.  This will require 100 neighbor list builds (once each time
+the fix is invoked, which should still be relatively cheap), but also
+allows you to monitor or analyze various quantities such as the
+evolution of the system energy as a function of timestep, as if the
+system were evolving over time.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>This fix writes the state of the fix to <A HREF = "restart.html">binary restart
+files</A>.  This includes information about the random
+number generator seed, the next timestep for MC exchanges, etc.  See
+the <A HREF = "read_restart.html">read_restart</A> command for info on how to
+re-specify a fix in an input script that reads a restart file, so that
+the operation of the fix continues in an uninterrupted fashion.
+</P>
+<P>None of the <A HREF = "fix_modify.html">fix_modify</A> options are relevant to this
+fix.
+</P>
+<P>This fix computes a global vector of length 2, which can be accessed
+by various <A HREF = "Section_howto.html#howto_15">output commands</A>.  The vector
+values are the following global cumulative quantities:
+</P>
+<UL><LI>1 = swap attempts
+<LI>2 = swap successes 
+</UL>
+<P>The vector values calculated by this fix are "extensive".
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the MC package.  It is only enabled if LAMMPS was
+built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_bond_swap.html">fix bond/swap</A>, <A HREF = "fix_nvt.html">fix_nvt</A>,
+<A HREF = "neighbor.html">neighbor</A>, <A HREF = "fix_deposit.html">fix_deposit</A>,
+<A HREF = "fix_evaporate.html">fix_evaporate</A>, <A HREF = "delete_atoms.html">delete_atoms</A>,
+<A HREF = "fix_gcmc.html">fix_gcmc</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_atom_swap.txt b/doc/fix_atom_swap.txt
new file mode 100644
index 0000000000..46e83a2be4
--- /dev/null
+++ b/doc/fix_atom_swap.txt
@@ -0,0 +1,161 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+fix atom/swap command :h3
+
+[Syntax:]
+
+fix ID group-ID atom/swap N X type_1 type_2 seed T keyword values ... :pre
+
+ID, group-ID are documented in "fix"_fix.html command :ulb,l
+atom/swap = style name of this fix command :l
+N = invoke this fix every N steps :l
+X = number of swaps to attempt every N steps :l
+type_1 = first atom type to swap :l
+type_2 = second atom type to swap :l
+seed = random # seed (positive integer) :l
+T = scaling temperature of the MC swaps (temperature units) :l
+zero or more keyword/value pairs may be appended to args :l
+keyword = {region} :l
+  {region} value = region-ID
+    region-ID = ID of region to use as a swap volume :pre
+:ule
+
+[Examples:]
+
+fix 2 all atom/swap 1 1 1 2 29494 300.0 
+fix atom_swap_fix all atom/swap 100 1 5 6 12345 298.0 region my_swap_region :pre
+
+[Description:]
+
+This fix performs Monte Carlo swaps of atoms of one type with atoms of
+a second type.  The specified temperature {T} is used to scale the
+energy in the criterion for accepting or rejecting each swap.  The fix
+is invoked once every {N} steps.  Each time the fix is invoked {X}
+swap attempts are made, one after the other, bewteen pairs of randomly
+selected atoms.  Two attributes of the atoms in the pair are swapped:
+the atom type and the atom charge (if defined).  Each attempted swap
+is accepted or rejected based on the Metropolis criterion using the
+Boltzmann factor exp(-Edelta / kT), where Edelta is the change in the
+system potential energy due to the swap, k is the Boltzmann constant,
+and {T} is the specified temperature.
+
+In addition to the MC swaps, atoms in the simulation domain will move
+via normal dynamic timestepping if a time integration fix is defined,
+e.g. "fix_nvt"_fix_nvt.html, which will result in a hybrid MC+MD
+simulation.  If a swap produces a poorly equilibrated system, a
+smaller-than-usual timestep size may be needed when running such a
+simulation.
+
+If the {region} keyword is not used, all atoms of {type_1} and
+{type_2} which are in the specified group are candidates for swapping.
+If the {region} keyword is used, swappable atoms must also be in the
+specified region.  Each time a swap is performed one random atom is
+chosen from the list of candidate {type_1} atoms, and one random atom
+from the list of candidate {type_2} atoms.  A pair of swapped atoms
+can thus be far apart geometrically.  If multiple swaps are attempted
+in the same timestep, an individual atom may be swapped multiple
+times.
+
+An additional requirement for charged systems is that all swappable
+atoms of {type_1} must have the same charge, and likewise for {type_2}.
+Atoms of {type_1} need not have the same charge as atoms of {type_2}.
+
+Note that this fix computes total potential energies before and after
+attempted swaps, so even systems with complicated potential energy
+calculations can be used, including the following:
+
+long-range electrostatics (KSpace)
+many-body pair styles
+hybrid pair styles
+EAM pair styles
+triclinic systems :ul
+
+Some fixes have an associated potential energy.  Currently, the
+potential energy contribution due to these fixes is not included in
+the Metropolis criterion dictating atom swap probabilities. Examples
+of such fixes include: "efield"_fix_efield.html,
+"gravity"_fix_gravity.html, "addforce"_fix_addforce.html,
+"restrain"_fix_restrain.html, and "wall fixes"_fix_wall.html.
+
+IMPORTANT NOTE: During the swaps performed within a single timestep,
+this fix performs minimal communication to update the state of the
+system.  If the cutoff distance for all type pairs, as defined by the
+"pair_style"_pair_style.html is the same, the neighbor list does not
+need to be rebuilt when a swap takes place.  The CPU cost per swap
+will then be equivalent to roughly a single MD timestep.  If the
+cutoff distances are not the same for all type pairs, then the
+neighbor list will be rebuilt, and the CPU cost per swap will be
+higher.
+
+:line
+
+IMPORTANT NOTE: If you only wish to use this fix to relax a system
+without dynamics, e.g. to model surface segregation in an alloy, then
+you do not need to define a time integration fix.  In this scenario an
+MC-only simulation can be run in a single timestep or multiple
+timesteps as follows:
+
+fix mc all atom/swap 1 100000 ... 
+run 1 :pre
+
+or 
+
+fix mc all atom/swap 1 1000 ... 
+run 100 :pre
+
+In the first case, 100000 swaps are attempted in the first (only)
+timestep.  A neighbor list will only be built once, which is
+sufficient since atoms are not moving.
+
+In the second case, the same 100000 swaps are spread across 100
+timesteps.  This will require 100 neighbor list builds (once each time
+the fix is invoked, which should still be relatively cheap), but also
+allows you to monitor or analyze various quantities such as the
+evolution of the system energy as a function of timestep, as if the
+system were evolving over time.
+
+[Restart, fix_modify, output, run start/stop, minimize info:]
+
+This fix writes the state of the fix to "binary restart
+files"_restart.html.  This includes information about the random
+number generator seed, the next timestep for MC exchanges, etc.  See
+the "read_restart"_read_restart.html command for info on how to
+re-specify a fix in an input script that reads a restart file, so that
+the operation of the fix continues in an uninterrupted fashion.
+
+None of the "fix_modify"_fix_modify.html options are relevant to this
+fix.
+
+This fix computes a global vector of length 2, which can be accessed
+by various "output commands"_Section_howto.html#howto_15.  The vector
+values are the following global cumulative quantities:
+
+1 = swap attempts
+2 = swap successes :ul
+
+The vector values calculated by this fix are "extensive".
+
+No parameter of this fix can be used with the {start/stop} keywords of
+the "run"_run.html command.  This fix is not invoked during "energy
+minimization"_minimize.html.
+
+[Restrictions:]
+
+This fix is part of the MC package.  It is only enabled if LAMMPS was
+built with that package.  See the "Making
+LAMMPS"_Section_start.html#start_3 section for more info.
+
+[Related commands:]
+
+"fix bond/swap"_fix_bond_swap.html, "fix_nvt"_fix_nvt.html,
+"neighbor"_neighbor.html, "fix_deposit"_fix_deposit.html,
+"fix_evaporate"_fix_evaporate.html, "delete_atoms"_delete_atoms.html,
+"fix_gcmc"_fix_gcmc.html
+
+[Default:] none
-- 
GitLab


From f22314495c7de74b867e7db8dfce20cde664d594 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 6 Jan 2015 21:07:35 +0000
Subject: [PATCH 054/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12886
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/delete_atoms.cpp | 175 +++++++++++++++++++++++++++++++++++++++++--
 src/delete_atoms.h   |   5 +-
 2 files changed, 173 insertions(+), 7 deletions(-)

diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp
index 2732ee1870..277bd42557 100644
--- a/src/delete_atoms.cpp
+++ b/src/delete_atoms.cpp
@@ -67,6 +67,9 @@ void DeleteAtoms::command(int narg, char **arg)
   else if (strcmp(arg[0],"porosity") == 0) delete_porosity(narg,arg);
   else error->all(FLERR,"Illegal delete_atoms command");
 
+  // optionally delete additional bonds or atoms in molecules
+
+  if (bond_flag) delete_bond();
   if (mol_flag) delete_molecule();
 
   // delete local atoms flagged in dlist
@@ -124,7 +127,7 @@ void DeleteAtoms::command(int narg, char **arg)
       fprintf(screen,"Deleted " BIGINT_FORMAT
               " atoms, new total = " BIGINT_FORMAT "\n",
               ndelete,atom->natoms);
-      if (mol_flag) {
+      if (bond_flag || mol_flag) {
         if (nbonds_previous) 
           fprintf(screen,"Deleted " BIGINT_FORMAT
                   " bonds, new total = " BIGINT_FORMAT "\n",
@@ -148,7 +151,7 @@ void DeleteAtoms::command(int narg, char **arg)
       fprintf(logfile,"Deleted " BIGINT_FORMAT
               " atoms, new total = " BIGINT_FORMAT "\n",
               ndelete,atom->natoms);
-      if (mol_flag) {
+      if (bond_flag || mol_flag) {
         if (nbonds_previous) 
           fprintf(logfile,"Deleted " BIGINT_FORMAT
                   " bonds, new total = " BIGINT_FORMAT "\n",
@@ -403,6 +406,41 @@ void DeleteAtoms::delete_porosity(int narg, char **arg)
       if (random->uniform() <= porosity_fraction) dlist[i] = 1;
 }
 
+/* ----------------------------------------------------------------------
+   delete all topology interactions that include deleted atoms
+------------------------------------------------------------------------- */
+
+void DeleteAtoms::delete_bond()
+{
+  // hash = for atom IDs being deleted by one processor
+  // list of these IDs is sent around ring
+  // at each stage of ring pass, hash is re-populated with received IDs
+
+  hash = new std::map<tagint,int>();
+
+  // list = set of unique molecule IDs from which I deleted atoms
+  // pass list to all other procs via comm->ring()
+
+  tagint *tag = atom->tag;
+  int nlocal = atom->nlocal;
+
+  int n = 0;
+  for (int i = 0; i < nlocal; i++)
+    if (dlist[i]) n++;
+  tagint *list;
+  memory->create(list,n,"delete_atoms:list");
+
+  n = 0;
+  for (int i = 0; i < nlocal; i++)
+    if (dlist[i]) list[n++] = tag[i];
+
+  cptr = this;
+  comm->ring(n,sizeof(tagint),list,1,bondring,NULL);
+
+  delete hash;
+  memory->destroy(list);
+}
+
 /* ----------------------------------------------------------------------
    delete atoms in molecules with any deletions
    use dlist marked with atom deletions, and mark additional atoms
@@ -505,9 +543,121 @@ void DeleteAtoms::recount_topology()
 }
 
 /* ----------------------------------------------------------------------
-   callback from comm->ring()
-   cbuf = list of N molecule IDs, put them in hash
-   loop over my atoms, if matches molecule ID in hash, delete that atom
+   callback from comm->ring() in delete_bond()
+------------------------------------------------------------------------- */
+
+void DeleteAtoms::bondring(int nbuf, char *cbuf)
+{
+  tagint *list = (tagint *) cbuf;
+  std::map<tagint,int> *hash = cptr->hash;
+
+  int *num_bond = cptr->atom->num_bond;
+  int *num_angle = cptr->atom->num_angle;
+  int *num_dihedral = cptr->atom->num_dihedral;
+  int *num_improper = cptr->atom->num_improper;
+
+  int **bond_type = cptr->atom->bond_type;
+  int **bond_atom = cptr->atom->bond_atom;
+
+  int **angle_type = cptr->atom->angle_type;
+  int **angle_atom1 = cptr->atom->angle_atom1;
+  int **angle_atom2 = cptr->atom->angle_atom2;
+  int **angle_atom3 = cptr->atom->angle_atom3;
+
+  int **dihedral_type = cptr->atom->dihedral_type;
+  int **dihedral_atom1 = cptr->atom->dihedral_atom1;
+  int **dihedral_atom2 = cptr->atom->dihedral_atom2;
+  int **dihedral_atom3 = cptr->atom->dihedral_atom3;
+  int **dihedral_atom4 = cptr->atom->dihedral_atom4;
+
+  int **improper_type = cptr->atom->improper_type;
+  int **improper_atom1 = cptr->atom->improper_atom1;
+  int **improper_atom2 = cptr->atom->improper_atom2;
+  int **improper_atom3 = cptr->atom->improper_atom3;
+  int **improper_atom4 = cptr->atom->improper_atom4;
+
+  int nlocal = cptr->atom->nlocal;
+
+  // cbuf = list of N deleted atom IDs from other proc, put them in hash
+
+  hash->clear();
+  for (int i = 0; i < nbuf; i++) (*hash)[list[i]] = 1;
+
+  // loop over my atoms and their bond topology lists
+  // if any atom in an interaction matches atom ID in hash, delete interaction
+
+  int m,n;
+  for (int i = 0; i < nlocal; i++) {
+    if (num_bond) {
+      m = 0;
+      n = num_bond[i];
+      while (m < n) {
+        if (hash->find(bond_atom[i][m]) != hash->end()) {
+          bond_type[i][m] = bond_type[i][n-1];
+          bond_atom[i][m] = bond_atom[i][n-1];
+          n--;
+        } else m++;
+      }
+      num_bond[i] = n;
+    }
+
+    if (num_angle) {
+      m = 0;
+      n = num_angle[i];
+      while (m < n) {
+        if (hash->find(angle_atom1[i][m]) != hash->end() ||
+            hash->find(angle_atom2[i][m]) != hash->end() ||
+            hash->find(angle_atom3[i][m]) != hash->end()) {
+          angle_type[i][m] = angle_type[i][n-1];
+          angle_atom1[i][m] = angle_atom1[i][n-1];
+          angle_atom2[i][m] = angle_atom2[i][n-1];
+          angle_atom3[i][m] = angle_atom3[i][n-1];
+          n--;
+        } else m++;
+      }
+      num_angle[i] = n;
+    }
+
+    if (num_dihedral) {
+      m = 0;
+      n = num_dihedral[i];
+      while (m < n) {
+        if (hash->find(dihedral_atom1[i][m]) != hash->end() ||
+            hash->find(dihedral_atom2[i][m]) != hash->end() ||
+            hash->find(dihedral_atom3[i][m]) != hash->end()) {
+          dihedral_type[i][m] = dihedral_type[i][n-1];
+          dihedral_atom1[i][m] = dihedral_atom1[i][n-1];
+          dihedral_atom2[i][m] = dihedral_atom2[i][n-1];
+          dihedral_atom3[i][m] = dihedral_atom3[i][n-1];
+          dihedral_atom4[i][m] = dihedral_atom4[i][n-1];
+          n--;
+        } else m++;
+      }
+      num_dihedral[i] = n;
+    }
+
+    if (num_improper) {
+      m = 0;
+      n = num_improper[i];
+      while (m < n) {
+        if (hash->find(improper_atom1[i][m]) != hash->end() ||
+            hash->find(improper_atom2[i][m]) != hash->end() ||
+            hash->find(improper_atom3[i][m]) != hash->end()) {
+          improper_type[i][m] = improper_type[i][n-1];
+          improper_atom1[i][m] = improper_atom1[i][n-1];
+          improper_atom2[i][m] = improper_atom2[i][n-1];
+          improper_atom3[i][m] = improper_atom3[i][n-1];
+          improper_atom4[i][m] = improper_atom4[i][n-1];
+          n--;
+        } else m++;
+      }
+      num_improper[i] = n;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   callback from comm->ring() in delete_molecule()
 ------------------------------------------------------------------------- */
 
 void DeleteAtoms::molring(int n, char *cbuf)
@@ -518,9 +668,13 @@ void DeleteAtoms::molring(int n, char *cbuf)
   int nlocal = cptr->atom->nlocal;
   tagint *molecule = cptr->atom->molecule;
 
+  // cbuf = list of N molecule IDs from other proc, put them in hash
+
   hash->clear();
   for (int i = 0; i < n; i++) (*hash)[list[i]] = 1;
 
+  // loop over my atoms, if matches molecule ID in hash, delete that atom
+
   for (int i = 0; i < nlocal; i++)
     if (hash->find(molecule[i]) != hash->end()) dlist[i] = 1;
 }
@@ -532,7 +686,7 @@ void DeleteAtoms::molring(int n, char *cbuf)
 void DeleteAtoms::options(int narg, char **arg)
 {
   compress_flag = 1;
-  mol_flag = 0;
+  bond_flag = mol_flag = 0;
 
   int iarg = 0;
   while (iarg < narg) {
@@ -542,6 +696,15 @@ void DeleteAtoms::options(int narg, char **arg)
       else if (strcmp(arg[iarg+1],"no") == 0) compress_flag = 0;
       else error->all(FLERR,"Illegal delete_atoms command");
       iarg += 2;
+    } else if (strcmp(arg[iarg],"bond") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal delete_atoms command");
+      if (atom->molecular == 0) 
+        error->all(FLERR,"Cannot delete_atoms bond yes for "
+                   "non-molecular systems");
+      if (strcmp(arg[iarg+1],"yes") == 0) bond_flag = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) bond_flag = 0;
+      else error->all(FLERR,"Illegal delete_atoms command");
+      iarg += 2;
     } else if (strcmp(arg[iarg],"mol") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal delete_atoms command");
       if (atom->molecular == 0) 
diff --git a/src/delete_atoms.h b/src/delete_atoms.h
index 44ced98c0a..de2f9e19e4 100644
--- a/src/delete_atoms.h
+++ b/src/delete_atoms.h
@@ -32,13 +32,15 @@ class DeleteAtoms : protected Pointers {
 
  private:
   int *dlist;
-  int compress_flag,mol_flag;
+  int compress_flag,bond_flag,mol_flag;
   std::map<tagint,int> *hash;
 
   void delete_group(int, char **);
   void delete_region(int, char **);
   void delete_overlap(int, char **);
   void delete_porosity(int, char **);
+
+  void delete_bond();
   void delete_molecule();
   void recount_topology();
   void options(int, char **);
@@ -51,6 +53,7 @@ class DeleteAtoms : protected Pointers {
   // callback functions for ring communication
 
   static DeleteAtoms *cptr;
+  static void bondring(int, char *);
   static void molring(int, char *);
 };
 
-- 
GitLab


From f07876276959b16903cad9fdcc31925195697187 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 6 Jan 2015 21:07:45 +0000
Subject: [PATCH 055/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12887
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/delete_atoms.html | 41 ++++++++++++------
 doc/delete_atoms.txt  | 41 ++++++++++++------
 doc/fix_gcmc.html     | 98 +++++++++++++++++++++----------------------
 doc/fix_gcmc.txt      | 98 +++++++++++++++++++++----------------------
 4 files changed, 156 insertions(+), 122 deletions(-)

diff --git a/doc/delete_atoms.html b/doc/delete_atoms.html
index f7e7f3558f..7c9d12c009 100644
--- a/doc/delete_atoms.html
+++ b/doc/delete_atoms.html
@@ -30,9 +30,10 @@
 </PRE>
 <LI>zero or more keyword/value pairs may be appended 
 
-<LI>keyword = <I>compress</I> or <I>mol</I> 
+<LI>keyword = <I>compress</I> or <I>bond</I> or <I>mol</I> 
 
 <PRE>  <I>compress</I> value = <I>no</I> or <I>yes</I>
+  <I>bond</I> value = <I>no</I> or <I>yes</I>
   <I>mol</I> value = <I>no</I> or <I>yes</I> 
 </PRE>
 
@@ -43,7 +44,7 @@
 delete_atoms region sphere compress no
 delete_atoms overlap 0.3 all all
 delete_atoms overlap 0.5 solvent colloid
-delete_atoms porosity cube 0.1 482793 
+delete_atoms porosity cube 0.1 482793 bond yes 
 </PRE>
 <P><B>Description:</B>
 </P>
@@ -84,19 +85,35 @@ different numbers of processors.
 </P>
 <P>If the <I>compress</I> keyword is set to <I>yes</I>, then after atoms are
 deleted, then atom IDs are re-assigned so that they run from 1 to the
-number of atoms in the system.  This is not done for molecular systems
-(see the <A HREF = "atom_style.html">atom_style</A> command), regardless of the
-<I>compress</I> setting, since it would foul up the bond connectivity that
-has already been assigned.
+number of atoms in the system.  Note that this is not done for
+molecular systems (see the <A HREF = "atom_style.html">atom_style</A> command),
+regardless of the <I>compress</I> setting, since it would foul up the bond
+connectivity that has already been assigned.
+</P>
+<P>A molecular system with fixed bonds, angles, dihedrals, or improper
+interactions, is one where the topology of the interactions is
+typically defined in the data file read by the
+<A HREF = "read_data.html">read_data</A> command, and where the interactions
+themselves are defined with the <A HREF = "bond_style.html">bond_style</A>,
+<A HREF = "angle_style.html">angle_style</A>, etc commands.  If you delete atoms
+from such a system, you must be careful not to end up with bonded
+interactions that are stored by remaining atoms but which include
+deleted atoms.  This will cause LAMMPS to generate a "missing atoms"
+error when the bonded interaction is computed.  The <I>bond</I> and <I>mol</I>
+keywords offer two ways to do that.
+</P>
+<P>It the <I>bond</I> keyword is set to <I>yes</I> then any bond or angle or
+dihedral or improper interaction that includes a deleted atom is also
+removed from the lists of such interactions stored by non-deleted
+atoms.  Note that simply deleting interactions due to dangling bonds
+(e.g. at a surface) may result in a inaccurate or invalid model for
+the remaining atoms.
 </P>
 <P>It the <I>mol</I> keyword is set to <I>yes</I>, then for every atom that is
 deleted, all other atoms in the same molecule (with the same molecule
 ID) will also be deleted.  This is not done for atoms with molecule ID
-= 0, since it is assumed to flag isolated atoms that are not part of
-molecules.  This is a way to insure that entire molecules are deleted
-instead of only a subset of atoms in the molecule which will typically
-lead to errors because of bond, angle, or dihedral interactions stored
-by remaining atoms which reference deleted atoms.
+= 0, since such an ID is assumed to flag isolated atoms that are not
+part of molecules.
 </P>
 <P>IMPORTANT NOTE: The molecule deletion operation in invoked after all
 individual atoms have been deleted using the rules described above for
@@ -128,6 +145,6 @@ deleting one atom in a bonded pair anyway.
 </P>
 <P><B>Default:</B>
 </P>
-<P>The option defaults are compress = yes and mol = no.
+<P>The option defaults are compress = yes, bond = no, mol = no.
 </P>
 </HTML>
diff --git a/doc/delete_atoms.txt b/doc/delete_atoms.txt
index ba1ef9aeaf..792efd080d 100644
--- a/doc/delete_atoms.txt
+++ b/doc/delete_atoms.txt
@@ -24,8 +24,9 @@ style = {group} or {region} or {overlap} or {porosity} :ulb,l
     fraction = delete this fraction of atoms
     seed = random number seed (positive integer) :pre
 zero or more keyword/value pairs may be appended :l
-keyword = {compress} or {mol} :l
+keyword = {compress} or {bond} or {mol} :l
   {compress} value = {no} or {yes}
+  {bond} value = {no} or {yes}
   {mol} value = {no} or {yes} :pre
 :ule
 
@@ -35,7 +36,7 @@ delete_atoms group edge
 delete_atoms region sphere compress no
 delete_atoms overlap 0.3 all all
 delete_atoms overlap 0.5 solvent colloid
-delete_atoms porosity cube 0.1 482793 :pre
+delete_atoms porosity cube 0.1 482793 bond yes :pre
 
 [Description:]
 
@@ -76,19 +77,35 @@ different numbers of processors.
 
 If the {compress} keyword is set to {yes}, then after atoms are
 deleted, then atom IDs are re-assigned so that they run from 1 to the
-number of atoms in the system.  This is not done for molecular systems
-(see the "atom_style"_atom_style.html command), regardless of the
-{compress} setting, since it would foul up the bond connectivity that
-has already been assigned.
+number of atoms in the system.  Note that this is not done for
+molecular systems (see the "atom_style"_atom_style.html command),
+regardless of the {compress} setting, since it would foul up the bond
+connectivity that has already been assigned.
+
+A molecular system with fixed bonds, angles, dihedrals, or improper
+interactions, is one where the topology of the interactions is
+typically defined in the data file read by the
+"read_data"_read_data.html command, and where the interactions
+themselves are defined with the "bond_style"_bond_style.html,
+"angle_style"_angle_style.html, etc commands.  If you delete atoms
+from such a system, you must be careful not to end up with bonded
+interactions that are stored by remaining atoms but which include
+deleted atoms.  This will cause LAMMPS to generate a "missing atoms"
+error when the bonded interaction is computed.  The {bond} and {mol}
+keywords offer two ways to do that.
+
+It the {bond} keyword is set to {yes} then any bond or angle or
+dihedral or improper interaction that includes a deleted atom is also
+removed from the lists of such interactions stored by non-deleted
+atoms.  Note that simply deleting interactions due to dangling bonds
+(e.g. at a surface) may result in a inaccurate or invalid model for
+the remaining atoms.
 
 It the {mol} keyword is set to {yes}, then for every atom that is
 deleted, all other atoms in the same molecule (with the same molecule
 ID) will also be deleted.  This is not done for atoms with molecule ID
-= 0, since it is assumed to flag isolated atoms that are not part of
-molecules.  This is a way to insure that entire molecules are deleted
-instead of only a subset of atoms in the molecule which will typically
-lead to errors because of bond, angle, or dihedral interactions stored
-by remaining atoms which reference deleted atoms.
+= 0, since such an ID is assumed to flag isolated atoms that are not
+part of molecules.
 
 IMPORTANT NOTE: The molecule deletion operation in invoked after all
 individual atoms have been deleted using the rules described above for
@@ -120,4 +137,4 @@ deleting one atom in a bonded pair anyway.
 
 [Default:]
 
-The option defaults are compress = yes and mol = no.
+The option defaults are compress = yes, bond = no, mol = no.
diff --git a/doc/fix_gcmc.html b/doc/fix_gcmc.html
index bb80bb0fef..a07c3987ac 100644
--- a/doc/fix_gcmc.html
+++ b/doc/fix_gcmc.html
@@ -60,28 +60,28 @@ fix 4 my_gas gcmc 1 10 10 1 123456543 300.0 -12.5 1.0 region disk
 <P><B>Description:</B>
 </P>
 <P>This fix performs grand canonical Monte Carlo (GCMC) exchanges of
-atoms or molecules of the given type with an imaginary ideal gas reservoir at
-the specified T and chemical potential (mu) as discussed in
-<A HREF = "#Frenkel">(Frenkel)</A>. If used with the <A HREF = "fix_nh.html">fix nvt</A> command,
-simulations in the grand canonical enemble (muVT, constant chemical
-potential, constant volume, and constant temperature) can be
+atoms or molecules of the given type with an imaginary ideal gas
+reservoir at the specified T and chemical potential (mu) as discussed
+in <A HREF = "#Frenkel">(Frenkel)</A>. If used with the <A HREF = "fix_nh.html">fix nvt</A>
+command, simulations in the grand canonical enemble (muVT, constant
+chemical potential, constant volume, and constant temperature) can be
 performed.  Specific uses include computing isotherms in microporous
 materials, or computing vapor-liquid coexistence curves.
 </P>
-<P>Perform up to X exchanges (on average) of gas atoms or molecules of the 
-given type between the simulation domain and the imaginary reservoir every N 
-timesteps. Also perform M (on average) Monte Carlo displacements or rotations 
-(for molecules) of gas of the given type within the simulation domain.
-M should typically be chosen to be approximately equal to the expected
-number of gas atoms or molecules of the given type within the domain, 
-which will result in roughly one MC translation per atom or molecule 
-per MC cycle.
-</P>
-<P>For MC moves of molecular gasses, rotations and translations are each 
-attempted with 50% probability. For MC moves of atomic gasses, 
-translations are attempted 100% of the time. For MC exchanges of either
-molecular or atomic gasses, deletions and insertions are each attempted
-with 50% probability.
+<P>Perform up to X exchanges (on average) of gas atoms or molecules of
+the given type between the simulation domain and the imaginary
+reservoir every N timesteps. Also perform M (on average) Monte Carlo
+displacements or rotations (for molecules) of gas of the given type
+within the simulation domain.  M should typically be chosen to be
+approximately equal to the expected number of gas atoms or molecules
+of the given type within the domain, which will result in roughly one
+MC translation per atom or molecule per MC cycle.
+</P>
+<P>For MC moves of molecular gasses, rotations and translations are each
+attempted with 50% probability. For MC moves of atomic gasses,
+translations are attempted 100% of the time. For MC exchanges of
+either molecular or atomic gasses, deletions and insertions are each
+attempted with 50% probability.
 </P>
 <P>All inserted particles are assigned to two groups: the default group
 "all" and the group specified in the fix gcmc command (which can also
@@ -94,24 +94,25 @@ atom types 1,2,3, then the inserted molecule will have atom types
 3,4,5.
 </P>
 <P>This fix cannot be used to perform MC insertions of gas atoms or
-molecules other than the exchanged type, but MC deletions, translations,
-and rotations can be performed on any atom/molecule in the fix group. 
-All atoms in the simulation domain can be moved using regular time 
-integration displacements, e.g. via <A HREF = "fix_nvt.html">fix_nvt</A>, resulting
-in a hybrid GCMC+MD simulation. A smaller-than-usual timestep size 
-may be needed when running such a hybrid simulation, especially if 
-the inserted molecules are not well equilibrated.
-</P>
-<P>This command may optionally use the <I>region</I> keyword to define an 
-exchange and move volume.  The specified region must have been 
-previously defined with a <A HREF = "region.html">region</A> command.  It must be 
-defined with side = <I>in</I>.  Insertion attempts occur only within the 
-specified region. Move and deletion attempt candidates are selected 
-from gas atoms or molecules within the region. If no candidate can be 
-found within the specified region after randomly selecting candidates 
-1000 times, the move or deletion attempt is considered a failure. Moves 
-must start within the specified region, but may move the atom or molecule
-slightly outside of the region.
+molecules other than the exchanged type, but MC deletions,
+translations, and rotations can be performed on any atom/molecule in
+the fix group.  All atoms in the simulation domain can be moved using
+regular time integration displacements, e.g. via
+<A HREF = "fix_nvt.html">fix_nvt</A>, resulting in a hybrid GCMC+MD simulation. A
+smaller-than-usual timestep size may be needed when running such a
+hybrid simulation, especially if the inserted molecules are not well
+equilibrated.
+</P>
+<P>This command may optionally use the <I>region</I> keyword to define an
+exchange and move volume.  The specified region must have been
+previously defined with a <A HREF = "region.html">region</A> command.  It must be
+defined with side = <I>in</I>.  Insertion attempts occur only within the
+specified region. Move and deletion attempt candidates are selected
+from gas atoms or molecules within the region. If no candidate can be
+found within the specified region after randomly selecting candidates
+1000 times, the move or deletion attempt is considered a
+failure. Moves must start within the specified region, but may move
+the atom or molecule slightly outside of the region.
 </P>
 <P>If used with <A HREF = "fix_nvt.html">fix_nvt</A>, the temperature of the imaginary
 reservoir, T, should be set to be equivalent to the target temperature
@@ -125,13 +126,13 @@ interactions. Specifically, avoid performing so many MC displacements
 per timestep that atoms can move beyond the neighbor list skin
 distance. See the <A HREF = "neighbor.html">neighbor</A> command for details.
 </P>
-<P>When an atom or molecule is to be inserted, its center-of-mass 
-coordinates are chosen as a random position within the current 
-simulation domain, and new atom velocities are randomly chosen 
-from the specified temperature distribution given by T.  Relative 
+<P>When an atom or molecule is to be inserted, its center-of-mass
+coordinates are chosen as a random position within the current
+simulation domain, and new atom velocities are randomly chosen from
+the specified temperature distribution given by T.  Relative
 coordinates for atoms in a molecule are taken from the template
-molecule provided by the user. A random initial rotation is used in the
-case of molecule insertions.
+molecule provided by the user. A random initial rotation is used in
+the case of molecule insertions.
 </P>
 <P>Individual atoms are inserted, unless the <I>mol</I> keyword is used.  It
 specifies a <I>template-ID</I> previously defined using the
@@ -142,12 +143,11 @@ be specified in the molecule file.  See the <A HREF = "molecule.html">molecule</
 command for details.  The only settings required to be in this file
 are the coordinates and types of atoms in the molecule.
 </P>
-<P>When not using the <I>mol</I> keyword, you should ensure you do not
-delete only a portion of a molecule (only some of its atoms), or
-LAMMPS will soon generate an error when it tries to find those atoms.
-LAMMPS will warn you if any of the atoms eligible for deletion have a
-non-zero molecule ID, but does not check for this at the time of
-deletion.
+<P>When not using the <I>mol</I> keyword, you should ensure you do not delete
+only a portion of a molecule (only some of its atoms), or LAMMPS will
+soon generate an error when it tries to find those atoms.  LAMMPS will
+warn you if any of the atoms eligible for deletion have a non-zero
+molecule ID, but does not check for this at the time of deletion.
 </P>
 <P>If you wish to insert molecules via the <I>mol</I> keyword, that will have
 their bonds or angles constrained via SHAKE, use the <I>shake</I> keyword,
diff --git a/doc/fix_gcmc.txt b/doc/fix_gcmc.txt
index 7a0c4a54af..48d23d9943 100644
--- a/doc/fix_gcmc.txt
+++ b/doc/fix_gcmc.txt
@@ -44,28 +44,28 @@ fix 4 my_gas gcmc 1 10 10 1 123456543 300.0 -12.5 1.0 region disk :pre
 [Description:]
 
 This fix performs grand canonical Monte Carlo (GCMC) exchanges of
-atoms or molecules of the given type with an imaginary ideal gas reservoir at
-the specified T and chemical potential (mu) as discussed in
-"(Frenkel)"_#Frenkel. If used with the "fix nvt"_fix_nh.html command,
-simulations in the grand canonical enemble (muVT, constant chemical
-potential, constant volume, and constant temperature) can be
+atoms or molecules of the given type with an imaginary ideal gas
+reservoir at the specified T and chemical potential (mu) as discussed
+in "(Frenkel)"_#Frenkel. If used with the "fix nvt"_fix_nh.html
+command, simulations in the grand canonical enemble (muVT, constant
+chemical potential, constant volume, and constant temperature) can be
 performed.  Specific uses include computing isotherms in microporous
 materials, or computing vapor-liquid coexistence curves.
 
-Perform up to X exchanges (on average) of gas atoms or molecules of the 
-given type between the simulation domain and the imaginary reservoir every N 
-timesteps. Also perform M (on average) Monte Carlo displacements or rotations 
-(for molecules) of gas of the given type within the simulation domain.
-M should typically be chosen to be approximately equal to the expected
-number of gas atoms or molecules of the given type within the domain, 
-which will result in roughly one MC translation per atom or molecule 
-per MC cycle.
-
-For MC moves of molecular gasses, rotations and translations are each 
-attempted with 50% probability. For MC moves of atomic gasses, 
-translations are attempted 100% of the time. For MC exchanges of either
-molecular or atomic gasses, deletions and insertions are each attempted
-with 50% probability.
+Perform up to X exchanges (on average) of gas atoms or molecules of
+the given type between the simulation domain and the imaginary
+reservoir every N timesteps. Also perform M (on average) Monte Carlo
+displacements or rotations (for molecules) of gas of the given type
+within the simulation domain.  M should typically be chosen to be
+approximately equal to the expected number of gas atoms or molecules
+of the given type within the domain, which will result in roughly one
+MC translation per atom or molecule per MC cycle.
+
+For MC moves of molecular gasses, rotations and translations are each
+attempted with 50% probability. For MC moves of atomic gasses,
+translations are attempted 100% of the time. For MC exchanges of
+either molecular or atomic gasses, deletions and insertions are each
+attempted with 50% probability.
 
 All inserted particles are assigned to two groups: the default group
 "all" and the group specified in the fix gcmc command (which can also
@@ -78,24 +78,25 @@ atom types 1,2,3, then the inserted molecule will have atom types
 3,4,5.
 
 This fix cannot be used to perform MC insertions of gas atoms or
-molecules other than the exchanged type, but MC deletions, translations,
-and rotations can be performed on any atom/molecule in the fix group. 
-All atoms in the simulation domain can be moved using regular time 
-integration displacements, e.g. via "fix_nvt"_fix_nvt.html, resulting
-in a hybrid GCMC+MD simulation. A smaller-than-usual timestep size 
-may be needed when running such a hybrid simulation, especially if 
-the inserted molecules are not well equilibrated.
-
-This command may optionally use the {region} keyword to define an 
-exchange and move volume.  The specified region must have been 
-previously defined with a "region"_region.html command.  It must be 
-defined with side = {in}.  Insertion attempts occur only within the 
-specified region. Move and deletion attempt candidates are selected 
-from gas atoms or molecules within the region. If no candidate can be 
-found within the specified region after randomly selecting candidates 
-1000 times, the move or deletion attempt is considered a failure. Moves 
-must start within the specified region, but may move the atom or molecule
-slightly outside of the region.
+molecules other than the exchanged type, but MC deletions,
+translations, and rotations can be performed on any atom/molecule in
+the fix group.  All atoms in the simulation domain can be moved using
+regular time integration displacements, e.g. via
+"fix_nvt"_fix_nvt.html, resulting in a hybrid GCMC+MD simulation. A
+smaller-than-usual timestep size may be needed when running such a
+hybrid simulation, especially if the inserted molecules are not well
+equilibrated.
+
+This command may optionally use the {region} keyword to define an
+exchange and move volume.  The specified region must have been
+previously defined with a "region"_region.html command.  It must be
+defined with side = {in}.  Insertion attempts occur only within the
+specified region. Move and deletion attempt candidates are selected
+from gas atoms or molecules within the region. If no candidate can be
+found within the specified region after randomly selecting candidates
+1000 times, the move or deletion attempt is considered a
+failure. Moves must start within the specified region, but may move
+the atom or molecule slightly outside of the region.
 
 If used with "fix_nvt"_fix_nvt.html, the temperature of the imaginary
 reservoir, T, should be set to be equivalent to the target temperature
@@ -109,13 +110,13 @@ interactions. Specifically, avoid performing so many MC displacements
 per timestep that atoms can move beyond the neighbor list skin
 distance. See the "neighbor"_neighbor.html command for details.
 
-When an atom or molecule is to be inserted, its center-of-mass 
-coordinates are chosen as a random position within the current 
-simulation domain, and new atom velocities are randomly chosen 
-from the specified temperature distribution given by T.  Relative 
+When an atom or molecule is to be inserted, its center-of-mass
+coordinates are chosen as a random position within the current
+simulation domain, and new atom velocities are randomly chosen from
+the specified temperature distribution given by T.  Relative
 coordinates for atoms in a molecule are taken from the template
-molecule provided by the user. A random initial rotation is used in the
-case of molecule insertions.
+molecule provided by the user. A random initial rotation is used in
+the case of molecule insertions.
 
 Individual atoms are inserted, unless the {mol} keyword is used.  It
 specifies a {template-ID} previously defined using the
@@ -126,12 +127,11 @@ be specified in the molecule file.  See the "molecule"_molecule.html
 command for details.  The only settings required to be in this file
 are the coordinates and types of atoms in the molecule.
 
-When not using the {mol} keyword, you should ensure you do not
-delete only a portion of a molecule (only some of its atoms), or
-LAMMPS will soon generate an error when it tries to find those atoms.
-LAMMPS will warn you if any of the atoms eligible for deletion have a
-non-zero molecule ID, but does not check for this at the time of
-deletion.
+When not using the {mol} keyword, you should ensure you do not delete
+only a portion of a molecule (only some of its atoms), or LAMMPS will
+soon generate an error when it tries to find those atoms.  LAMMPS will
+warn you if any of the atoms eligible for deletion have a non-zero
+molecule ID, but does not check for this at the time of deletion.
 
 If you wish to insert molecules via the {mol} keyword, that will have
 their bonds or angles constrained via SHAKE, use the {shake} keyword,
-- 
GitLab


From 6df99b233b3e6711684662c6c3b7640d2435db7e Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 6 Jan 2015 21:10:13 +0000
Subject: [PATCH 056/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12888
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index d9d797c467..bf980199ff 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "5 Jan 2015"
+#define LAMMPS_VERSION "6 Jan 2015"
-- 
GitLab


From 22bfbbda3af1e7d41b3d97d364b7b2f2b305daa5 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 6 Jan 2015 21:10:16 +0000
Subject: [PATCH 057/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12889
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index 2aa4b05594..82bf781a72 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="5 Jan 2015 version">
+<META NAME="docnumber" CONTENT="6 Jan 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>5 Jan 2015 version 
+<CENTER><H4>6 Jan 2015 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index f7553803cc..fbd1ac600a 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="5 Jan 2015 version">
+<META NAME="docnumber" CONTENT="6 Jan 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-5 Jan 2015 version :c,h4
+6 Jan 2015 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From 9beaf33d866b6f1b25ec347e34dc44f48c852474 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 6 Jan 2015 21:58:58 +0000
Subject: [PATCH 058/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12891
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/delete_atoms.cpp | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp
index 277bd42557..bef20f647a 100644
--- a/src/delete_atoms.cpp
+++ b/src/delete_atoms.cpp
@@ -701,6 +701,9 @@ void DeleteAtoms::options(int narg, char **arg)
       if (atom->molecular == 0) 
         error->all(FLERR,"Cannot delete_atoms bond yes for "
                    "non-molecular systems");
+      if (atom->molecular == 2) 
+        error->all(FLERR,"Cannot use delete_atoms bond yes with "
+                   "atom_style template");
       if (strcmp(arg[iarg+1],"yes") == 0) bond_flag = 1;
       else if (strcmp(arg[iarg+1],"no") == 0) bond_flag = 0;
       else error->all(FLERR,"Illegal delete_atoms command");
-- 
GitLab


From 0bcecca86d97c2e17336314408c1cc7bbe4dfc3b Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 6 Jan 2015 22:01:10 +0000
Subject: [PATCH 059/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12892
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/delete_atoms.html | 4 ++++
 doc/delete_atoms.txt  | 4 ++++
 2 files changed, 8 insertions(+)

diff --git a/doc/delete_atoms.html b/doc/delete_atoms.html
index 7c9d12c009..018459f08f 100644
--- a/doc/delete_atoms.html
+++ b/doc/delete_atoms.html
@@ -139,6 +139,10 @@ appear in the neighbor list, and thus will not be considered for
 deletion by the <I>overlap</I> styles.  You probably don't want to be
 deleting one atom in a bonded pair anyway.
 </P>
+<P>The <I>bond yes</I> option cannot be used with molecular systems defined
+using molecule template files via the <A HREF = "molecular.html">molecule</A> and
+<A HREF = "atom_style.html">atom_style template</A> commands.
+</P>
 <P><B>Related commands:</B>
 </P>
 <P><A HREF = "create_atoms.html">create_atoms</A>
diff --git a/doc/delete_atoms.txt b/doc/delete_atoms.txt
index 792efd080d..93ef0a25dc 100644
--- a/doc/delete_atoms.txt
+++ b/doc/delete_atoms.txt
@@ -131,6 +131,10 @@ appear in the neighbor list, and thus will not be considered for
 deletion by the {overlap} styles.  You probably don't want to be
 deleting one atom in a bonded pair anyway.
 
+The {bond yes} option cannot be used with molecular systems defined
+using molecule template files via the "molecule"_molecular.html and
+"atom_style template"_atom_style.html commands.
+
 [Related commands:]
 
 "create_atoms"_create_atoms.html
-- 
GitLab


From e38e5e1d81b22963781d238b8c6b436ca8a5079b Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 7 Jan 2015 17:31:52 +0000
Subject: [PATCH 060/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12895
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/compute_atom_molecule.html     | 2 +-
 doc/compute_atom_molecule.txt      | 2 +-
 doc/compute_com_molecule.html      | 2 +-
 doc/compute_com_molecule.txt       | 2 +-
 doc/compute_gyration_molecule.html | 2 +-
 doc/compute_gyration_molecule.txt  | 2 +-
 doc/compute_msd_molecule.html      | 2 +-
 doc/compute_msd_molecule.txt       | 2 +-
 doc/compute_property_molecule.html | 2 +-
 doc/compute_property_molecule.txt  | 2 +-
 doc/compute_vcm_molecule.html      | 2 +-
 doc/compute_vcm_molecule.txt       | 2 +-
 12 files changed, 12 insertions(+), 12 deletions(-)

diff --git a/doc/compute_atom_molecule.html b/doc/compute_atom_molecule.html
index 5abab2d244..419c065285 100644
--- a/doc/compute_atom_molecule.html
+++ b/doc/compute_atom_molecule.html
@@ -55,7 +55,7 @@ that are not in the group specified for that compute.
 </P>
 <P>The ordering of per-molecule quantities produced by this compute is
 consistent with the ordering produced by other compute commands that
-generate per-molecule datums.  Conceptually, them molecule IDs will be
+generate per-molecule datums.  Conceptually, the molecule IDs will be
 in ascending order for any molecule with one or more of its atoms in
 the specified group.
 </P>
diff --git a/doc/compute_atom_molecule.txt b/doc/compute_atom_molecule.txt
index 9bb0aac4ec..88e8c9eb6d 100644
--- a/doc/compute_atom_molecule.txt
+++ b/doc/compute_atom_molecule.txt
@@ -47,7 +47,7 @@ that are not in the group specified for that compute.
 
 The ordering of per-molecule quantities produced by this compute is
 consistent with the ordering produced by other compute commands that
-generate per-molecule datums.  Conceptually, them molecule IDs will be
+generate per-molecule datums.  Conceptually, the molecule IDs will be
 in ascending order for any molecule with one or more of its atoms in
 the specified group.
 
diff --git a/doc/compute_com_molecule.html b/doc/compute_com_molecule.html
index c5337ec443..4481fa76cb 100644
--- a/doc/compute_com_molecule.html
+++ b/doc/compute_com_molecule.html
@@ -37,7 +37,7 @@ calculation for the molecule.
 </P>
 <P>The ordering of per-molecule quantities produced by this compute is
 consistent with the ordering produced by other compute commands that
-generate per-molecule datums.  Conceptually, them molecule IDs will be
+generate per-molecule datums.  Conceptually, the molecule IDs will be
 in ascending order for any molecule with one or more of its atoms in
 the specified group.
 </P>
diff --git a/doc/compute_com_molecule.txt b/doc/compute_com_molecule.txt
index 29ef45413c..2830462763 100644
--- a/doc/compute_com_molecule.txt
+++ b/doc/compute_com_molecule.txt
@@ -34,7 +34,7 @@ calculation for the molecule.
 
 The ordering of per-molecule quantities produced by this compute is
 consistent with the ordering produced by other compute commands that
-generate per-molecule datums.  Conceptually, them molecule IDs will be
+generate per-molecule datums.  Conceptually, the molecule IDs will be
 in ascending order for any molecule with one or more of its atoms in
 the specified group.
 
diff --git a/doc/compute_gyration_molecule.html b/doc/compute_gyration_molecule.html
index d5c0f6e784..3004e34fe3 100644
--- a/doc/compute_gyration_molecule.html
+++ b/doc/compute_gyration_molecule.html
@@ -65,7 +65,7 @@ to the Rg calculation for the molecule.
 </P>
 <P>The ordering of per-molecule quantities produced by this compute is
 consistent with the ordering produced by other compute commands that
-generate per-molecule datums.  Conceptually, them molecule IDs will be
+generate per-molecule datums.  Conceptually, the molecule IDs will be
 in ascending order for any molecule with one or more of its atoms in
 the specified group.
 </P>
diff --git a/doc/compute_gyration_molecule.txt b/doc/compute_gyration_molecule.txt
index 60a31c77ad..4d113d40c8 100644
--- a/doc/compute_gyration_molecule.txt
+++ b/doc/compute_gyration_molecule.txt
@@ -57,7 +57,7 @@ to the Rg calculation for the molecule.
 
 The ordering of per-molecule quantities produced by this compute is
 consistent with the ordering produced by other compute commands that
-generate per-molecule datums.  Conceptually, them molecule IDs will be
+generate per-molecule datums.  Conceptually, the molecule IDs will be
 in ascending order for any molecule with one or more of its atoms in
 the specified group.
 
diff --git a/doc/compute_msd_molecule.html b/doc/compute_msd_molecule.html
index 2f30e14385..c9448e1c1a 100644
--- a/doc/compute_msd_molecule.html
+++ b/doc/compute_msd_molecule.html
@@ -49,7 +49,7 @@ is used to caculate its initial and current position.
 </P>
 <P>The ordering of per-molecule quantities produced by this compute is
 consistent with the ordering produced by other compute commands that
-generate per-molecule datums.  Conceptually, them molecule IDs will be
+generate per-molecule datums.  Conceptually, the molecule IDs will be
 in ascending order for any molecule with one or more of its atoms in
 the specified group.
 </P>
diff --git a/doc/compute_msd_molecule.txt b/doc/compute_msd_molecule.txt
index 2b8bd93cf2..1c71cad1d4 100644
--- a/doc/compute_msd_molecule.txt
+++ b/doc/compute_msd_molecule.txt
@@ -46,7 +46,7 @@ is used to caculate its initial and current position.
 
 The ordering of per-molecule quantities produced by this compute is
 consistent with the ordering produced by other compute commands that
-generate per-molecule datums.  Conceptually, them molecule IDs will be
+generate per-molecule datums.  Conceptually, the molecule IDs will be
 in ascending order for any molecule with one or more of its atoms in
 the specified group.
 
diff --git a/doc/compute_property_molecule.html b/doc/compute_property_molecule.html
index 55cc4955a3..c0b4453fe1 100644
--- a/doc/compute_property_molecule.html
+++ b/doc/compute_property_molecule.html
@@ -42,7 +42,7 @@ msd/molecule</A>.
 </P>
 <P>The ordering of per-molecule quantities produced by this compute is
 consistent with the ordering produced by other compute commands that
-generate per-molecule datums.  Conceptually, them molecule IDs will be
+generate per-molecule datums.  Conceptually, the molecule IDs will be
 in ascending order for any molecule with one or more of its atoms in
 the specified group.
 </P>
diff --git a/doc/compute_property_molecule.txt b/doc/compute_property_molecule.txt
index c2a4cb0d8e..7768879500 100644
--- a/doc/compute_property_molecule.txt
+++ b/doc/compute_property_molecule.txt
@@ -35,7 +35,7 @@ msd/molecule"_compute_msd_molecule.html.
 
 The ordering of per-molecule quantities produced by this compute is
 consistent with the ordering produced by other compute commands that
-generate per-molecule datums.  Conceptually, them molecule IDs will be
+generate per-molecule datums.  Conceptually, the molecule IDs will be
 in ascending order for any molecule with one or more of its atoms in
 the specified group.
 
diff --git a/doc/compute_vcm_molecule.html b/doc/compute_vcm_molecule.html
index a65cde6b1a..f64b4075fc 100644
--- a/doc/compute_vcm_molecule.html
+++ b/doc/compute_vcm_molecule.html
@@ -38,7 +38,7 @@ contribute to the velocity calculation for the molecule.
 </P>
 <P>The ordering of per-molecule quantities produced by this compute is
 consistent with the ordering produced by other compute commands that
-generate per-molecule datums.  Conceptually, them molecule IDs will be
+generate per-molecule datums.  Conceptually, the molecule IDs will be
 in ascending order for any molecule with one or more of its atoms in
 the specified group.
 </P>
diff --git a/doc/compute_vcm_molecule.txt b/doc/compute_vcm_molecule.txt
index f36061981d..d1c9d6b93f 100644
--- a/doc/compute_vcm_molecule.txt
+++ b/doc/compute_vcm_molecule.txt
@@ -35,7 +35,7 @@ contribute to the velocity calculation for the molecule.
 
 The ordering of per-molecule quantities produced by this compute is
 consistent with the ordering produced by other compute commands that
-generate per-molecule datums.  Conceptually, them molecule IDs will be
+generate per-molecule datums.  Conceptually, the molecule IDs will be
 in ascending order for any molecule with one or more of its atoms in
 the specified group.
 
-- 
GitLab


From d1fd7c56360ba3db2498a684995cb8c767a75768 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 8 Jan 2015 17:37:35 +0000
Subject: [PATCH 061/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12896
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/Make.py | 163 +++++++++++++++++++++++++++-------------------------
 1 file changed, 85 insertions(+), 78 deletions(-)

diff --git a/src/Make.py b/src/Make.py
index 52339b2a8f..db99019ca8 100755
--- a/src/Make.py
+++ b/src/Make.py
@@ -42,11 +42,9 @@ def error(str,flag=1):
     print "WARNING:",str
 
 # store command-line args as sw = dict of key/value
-# key = switch letter, value = list of following args
+# key = switch word, value = list of following args
 # order = list of switches in order specified
 # enforce no switch more than once
-# once any arg is an action, store remaining args as -a switch
-# can specify explicit -a
   
 def parse_args(args):
   narg = len(args)
@@ -54,38 +52,25 @@ def parse_args(args):
   order = []
   iarg = 0
   while iarg < narg:
-    if args[iarg][0] != '-':
-      switch = 'a'
-      first = iarg
-    else:
-      switch = args[iarg][1:]
-      first = iarg+1
+    if args[iarg][0] != '-': error("Arg %s is not a switch" % args[iarg])
+    switch = args[iarg][1:]
     if switch in sw: error("Duplicate switch %s" % args[iarg])
     order.append(switch)
-    if switch == 'a':
-      sw[switch] = args[first:]
-      break
+    first = iarg+1
     last = first
-    while last < narg and args[last][0] != '-' and \
-          args[last] not in actionargs and \
-          not args[last].startswith("lib-"):
-      last += 1
+    while last < narg and args[last][0] != '-': last += 1
     sw[switch] = args[first:last]
     iarg = last
-
   return sw,order
 
-# convert switches in sw back to a string, in switch_order
-# just append action args
+# convert info in switches dict back to a string, in switch_order
 
 def switch2str(switches,switch_order):
   txt = ""
   for switch in switch_order:
     if txt: txt += ' '
-    if switch == 'a': txt += ' '.join(switches[switch])
-    else:
-      txt += "-%s" % switch
-      if switches[switch]: txt += ' ' + ' '.join(switches[switch])
+    txt += "-%s" % switch
+    txt += ' ' + ' '.join(switches[switch])
   return txt
 
 # check if compiler works with ccflags on dummy one-line tmpauto.cpp file
@@ -128,7 +113,7 @@ def link_check(linker,linkflags,warn):
   return flag
 
 # ----------------------------------------------------------------
-# switch classes, one per switch
+# switch classes, one per single-letter switch
 # ----------------------------------------------------------------
 
 # actions
@@ -139,47 +124,48 @@ class Actions:
     
   def help(self):
     return """
-Actions:
-  possible actions: lib-all, lib-dir, file, clean, exe or machine
-  can specify zero or more actions in any order
-    except machine must be last (if used)
-    each action can appear no more than once
-    if switches used and machine is only action, must prefix with "-a" switch
-  actions happen in order below, indpendent of specified order
+-a action1 action2 ...
+  possible actions = lib-all, lib-dir, file, clean, exe or machine
+    machine is a Makefile.machine suffix
+  actions can be specified in any order
+  each action can appear only once
+    lib-dir can appear multiple times for different dirs
   some actions depend on installed packages
     installed packages = currently installed + result of -p switch
-  lib-all or lib-dir = build auxiliary libraries
+  actions are invoked in this order, independent of specified order
+  (1) lib-all or lib-dir = build auxiliary libraries
     lib-all builds all auxiliary libs needed by installed packages
     lib-dir builds a specific lib whether package installed or not
       dir is any dir in lib directory (atc, cuda, meam, etc) except linalg
-      can be specified multiple times for different dirs
-  file = create src/MAKE/MINE/Makefile.auto
-    use -m switch for Makefile.machine to start from
+  (2) file = create src/MAKE/MINE/Makefile.auto
+    use -m switch for Makefile.machine to start from,
       else use existing Makefile.auto
     adds settings needed for installed accelerator packages
-    Makefile.auto is NOT edited unless "file" action is specified
-  clean = invoke "make clean-auto", insures full build
+    existing Makefile.auto is NOT changed unless "file" action is specified
+  (3) clean = invoke "make clean-auto" to insure full build
     useful if compiler flags have changed
-  exe or machine = build LAMMPS
+  (4) exe or machine = build LAMMPS
     machine can be any existing Makefile.machine suffix
-      machine is simply changed to "exe" action, as well as:
-        "-m machine" added if -m switch not specified
-        "-o machine" added if -o switch not specified
+      machine is converted to "exe" action, as well as:
+        "-m machine" is added if -m switch is not specified
+        "-o machine" is added if -o switch is not specified
         if either "-m"  or "-o" are specified, they are not overridden
-    exe always builds using Makefile.auto
-    if no file action, first generates a src/MAKE/MINE/Makefile.auto
-      use -m switch to make copy of existing Makefile.machine
-        or Makefile.auto must already exist
-      unlike file action, this does NOT change Makefile.auto
-    does not invoke and lib actions, since libs could be previously built
-    produces src/lmp_auto or error message if unsuccessful
+    does not invoke any lib builds, since libs could be previously built
+    exe always builds using src/MAKE/MINE/Makefile.auto
+      if file action also specified, it creates Makefile.auto
+      else if -m switch specified,
+        existing Makefile.machine is copied to create Makefile.auto
+      else Makefile.auto must already exist and is not changed
+    produces src/lmp_auto, or error message if unsuccessful
       use -o switch to copy src/lmp_auto to new filename
 """
   
   def check(self):
+    if not self.inlist: error("-a args are invalid")
     alist = []
+    machine = 0
     nlib = 0
-    for i,one in enumerate(self.inlist):
+    for one in self.inlist:
       if one in alist: error("An action is duplicated")
       if one.startswith("lib-"):
         lib = one[4:]
@@ -193,12 +179,32 @@ Actions:
         if nlib == 0: alist.insert(0,"clean")
         elif "file" not in alist: alist.insert(1,"clean")
         else: alist.insert(2,"clean")
-      elif one == "exe": alist.append("exe")
-      # allow last action to be unknown in case is a machine (checked in setup)
-      elif i == len(self.inlist)-1: alist.append(one)
+      elif one == "exe":
+        if machine == 0: alist.append("exe")
+        else: error("Actions are invalid")
+        machine = 1
+      # one action can be unknown in case is a machine (checked in setup)
+      elif machine == 0:
+        alist.append(one)
+        machine = 1
       else: error("Actions are invalid")
     self.alist = alist
 
+  # dedup list of actions concatenated from two lists
+  # current self.inlist = specified -a switch + redo command -a switch
+  # specified exe/machine action replaces redo exe/machine action
+  # operates on and replaces self.inlist
+    
+  def dedup(self):
+    alist = []
+    exemachine = 0
+    for one in self.inlist:
+      if one == "exe" or (one not in actionargs and not one.startswith("lib-")):
+        if exemachine: continue
+        exemachine = 1
+      if one not in alist: alist.append(one)
+    self.inlist = alist
+  
   # if last action is unknown, assume machine and convert to exe
   # only done if action is a suffix for an existing Makefile.machine
   # return machine if conversion done, else None
@@ -577,11 +583,15 @@ class Help:
 
   def help(self):
     return """
-Syntax: Make.py switch args ... {action1} {action2} ...
-  actions:
-    lib-all, lib-dir, clean, file, exe or machine
-    zero or more actions, in any order (machine must be last)
-  switches:
+Syntax: Make.py switch args ...
+  switches can be listed in any order
+  help switch:
+    -h prints help and syntax for all other specified switches
+  switch for actions:
+    -a lib-all, lib-dir, clean, file, exe or machine
+    list one or more actions, in any order
+    machine is a Makefile.machine suffix, must be last if used
+  one-letter switches:
     -d (dir), -j (jmake), -m (makefile), -o (output),
     -p (packages), -r (redo), -s (settings), -v (verbose)
   switches for libs:
@@ -589,10 +599,6 @@ Syntax: Make.py switch args ... {action1} {action2} ...
     -gpu, -meam, -poems, -qmmm, -reax
   switches for build and makefile options:
     -intel, -kokkos, -cc, -mpi, -fft, -jpg, -png
-
-add -h switch to command line to print this message
-  and help on other specified switches or actions
-  add -a switch if not seeing action help
 """
 
 # jmake switch
@@ -824,21 +830,25 @@ class Redo:
     return """
 -r file label1 label2 ...
   all args are optional
+  invoke Make.py commands from a file
+    other specified switches are merged with file commands (see below)
   redo file format:
     blank lines and lines starting with "#" are skipped
     other lines are treated as commands
     each command is a list of Make.py args, as if typed at command-line
     commands can have leading label, followed by ":"
     commands cannot contain a "-r" switch
-  if no args, execute previous command from src/Make.py.last
+  if no args, execute previous command, which is stored in src/Make.py.last
   if one arg, execute all commands from specified file
     unlabeled or labeled commands are all executed
   if multiple args, execute only matching labeled commands from file
   if other switches are specified,
-    they replace matching switches in file command(s)
-    or they are added to file command(s)
-  if other actions are specified,
-    they are added to any actions in file command(s), without de-duplication
+    if file command does not have the switch, it is added
+    if file command has the switch, the specified switch replaces it
+    except if -a (action) switch is both specified and in the file command,
+      two sets of actions are merged and duplicates removed
+      if both switches have "exe or machine" action,
+        the specified exe/machine overrides the file exe/machine
 """
   
   def check(self):
@@ -1872,9 +1882,10 @@ while 1:
   # if redo:
   #   parse next command from redo file
   #   use command-line switches to add/replace file command switches
-  #     if actions in both, are just concatenated
   #     do not add -r, since already processed
   #       and don't want -r swtich to appear in Make.py.last file
+  #     if -a in both: concatenate, de-dup,
+  #       specified exe/machine action replaces file exe/machine action
   #   print resulting new command
   # else just use command-line switches
 
@@ -1886,17 +1897,13 @@ while 1:
     
     for switch in cmd_switches:
       if switch == 'r': continue
-      if switch == 'a':
-        if switch in switches:
-          switches[switch] = switches[switch] + cmd_switches[switch]
-        else:
-          switches[switch] = cmd_switches[switch]
-          switch_order.append('a')
-      else:
-        if switch not in switches:
-          if 'a' in switches: switch_order.insert(-1,switch)
-          else: switch_order.append(switch)
-        switches[switch] = cmd_switches[switch]
+      if switch == 'a' and switch in switches:
+        tmp = Actions(cmd_switches[switch] + switches[switch])
+        tmp.dedup()
+        switches[switch] = tmp.inlist
+        continue
+      if switch not in switches: switch_order.append(switch)
+      switches[switch] = cmd_switches[switch]
 
     argstr = switch2str(switches,switch_order)
     print "Redo command: Make.py",argstr
-- 
GitLab


From fa76884b090af7cedf13c2960867d9978855f90d Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 8 Jan 2015 18:16:47 +0000
Subject: [PATCH 062/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12897
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/GPU/README          | 11 ++++++++++
 src/KOKKOS/README       | 21 ++++++++++++++++++
 src/MEAM/README         | 11 ++++++++++
 src/POEMS/README        | 12 +++++++++++
 src/USER-ATC/README     |  4 +++-
 src/USER-AWPMD/README   |  4 +++-
 src/USER-COLVARS/README | 48 ++++++++++++++++++++---------------------
 src/USER-CUDA/README    |  4 +++-
 src/USER-QMMM/README    |  7 ++++++
 src/VORONOI/README      | 43 +++++++++++++-----------------------
 10 files changed, 110 insertions(+), 55 deletions(-)
 create mode 100644 src/GPU/README
 create mode 100644 src/KOKKOS/README
 create mode 100644 src/MEAM/README
 create mode 100644 src/POEMS/README

diff --git a/src/GPU/README b/src/GPU/README
new file mode 100644
index 0000000000..ea1fa70285
--- /dev/null
+++ b/src/GPU/README
@@ -0,0 +1,11 @@
+This package implements GPU optimizations of various LAMMPS styles.
+
+This package uses an external library in lib/gpu which must be
+compiled before making LAMMPS.  See the lib/gpu/README file and the
+LAMMPS manual for information on building LAMMPS with external
+libraries.  The settings in the Makefile.lammps file in that directory
+must be correct for LAMMPS to build correctly with this package
+installed.
+
+The people who created this package are Mike Brown (while at Sandia
+and ORNL) and Trung Nguyen (while at ORNL).
diff --git a/src/KOKKOS/README b/src/KOKKOS/README
new file mode 100644
index 0000000000..e1cf04c7e8
--- /dev/null
+++ b/src/KOKKOS/README
@@ -0,0 +1,21 @@
+This package implements optimizations of various LAMMPS styles using
+the Kokkos library, which is part of Trilinos
+(http://trilinos.sandia.gov/packages/kokkos).  It's a templated C++
+library that provides two key abstractions for an application like
+LAMMPS.  First, it allows a single implementation of an application
+kernel (e.g. a pair style) to run efficiently on different kinds of
+hardware, such as a GPU, Intel Phi, or many-core chip.
+
+This package uses an external library in lib/kokkos.  However the
+"library" is mostly header files and is auto-built when building
+LAMMPS with this package installed, so no special pre-build of the
+library is necessary.  See the lib/kokkos/README file and the LAMMPS
+manual for information on building LAMMPS with external libraries.
+The settings in the Makefile.lammps file in that directory must be
+correct for LAMMPS to build correctly with this package installed.
+
+This package was developed primaritly by Christian Trott (Sandia) with
+contributions of various styles by others, including Sikandar Mashayak
+(UIUC).  The underlying Kokkos library was written primarily by Carter
+Edwards, Christian Trott, and Dan Sunderland (all Sandia).
+
diff --git a/src/MEAM/README b/src/MEAM/README
new file mode 100644
index 0000000000..2f2bf275fb
--- /dev/null
+++ b/src/MEAM/README
@@ -0,0 +1,11 @@
+This package implements the MEAM potential as a LAMMPS pair style.
+
+This package uses an external library in lib/meam which must be
+compiled before making LAMMPS.  See the lib/meam/README file and the
+LAMMPS manual for information on building LAMMPS with external
+libraries.  The settings in the Makefile.lammps file in that directory
+must be correct for LAMMPS to build correctly with this package
+installed.
+
+The person who created the MEAM library and this pair style is Greg
+Wagner (while at Sandia, now at Northwestern U).
diff --git a/src/POEMS/README b/src/POEMS/README
new file mode 100644
index 0000000000..3c56d5c74f
--- /dev/null
+++ b/src/POEMS/README
@@ -0,0 +1,12 @@
+This package implements the fix poems command for coupling multiple
+rigid bodies together.
+
+This package uses an external library in lib/poems which must be
+compiled before making LAMMPS.  See the lib/poems/README file and the
+LAMMPS manual for information on building LAMMPS with external
+libraries.  The settings in the Makefile.lammps file in that directory
+must be correct for LAMMPS to build correctly with this package
+installed.
+
+The people who created the POEMS library and this fix are Rudranarayan
+Mukherjee (while at RPI, now at NASA) and Kurt Anderson (RPI).
diff --git a/src/USER-ATC/README b/src/USER-ATC/README
index 85e2c1a570..06ab91ed80 100644
--- a/src/USER-ATC/README
+++ b/src/USER-ATC/README
@@ -12,7 +12,9 @@ There are example scripts for using this package in examples/USER/atc.
 This package uses an external library in lib/atc which must be
 compiled before making LAMMPS.  See the lib/atc/README file and the
 LAMMPS manual for information on building LAMMPS with external
-libraries.
+libraries.  The settings in the Makefile.lammps file in that directory
+must be correct for LAMMPS to build correctly with this package
+installed.
 
 The primary people who created this package are Reese Jones
 (rjones at sandia.gov), Jeremy Templeton (jatempl at sandia.gov) and Jon
diff --git a/src/USER-AWPMD/README b/src/USER-AWPMD/README
index 4dd16fca46..4a853f5059 100644
--- a/src/USER-AWPMD/README
+++ b/src/USER-AWPMD/README
@@ -9,7 +9,9 @@ examples/USER/awpmd.
 This package uses an external library in lib/awpmd which must be
 compiled before making LAMMPS.  See the lib/awpmd/README file and the
 LAMMPS manual for information on building LAMMPS with external
-libraries.
+libraries.  The settings in the Makefile.lammps file in that directory
+must be correct for LAMMPS to build correctly with this package
+installed.
 
 The person who created this package is Ilya Valuev at the JIHT in
 Russia (valuev at physik.hu-berlin.de).  Contact him directly if you
diff --git a/src/USER-COLVARS/README b/src/USER-COLVARS/README
index 3a0593946c..20551986cd 100644
--- a/src/USER-COLVARS/README
+++ b/src/USER-COLVARS/README
@@ -1,36 +1,37 @@
 This package implements the "fix colvars" command which can be used
 in a LAMMPS input script.
 
-This fix allows to use "collective variables" to implement
-Adaptive Biasing Force, Metadynamics, Steered MD, Umbrella
-Sampling and Restraints. This code consists of two parts:
+This fix allows use of "collective variables" to implement Adaptive
+Biasing Force, Metadynamics, Steered MD, Umbrella Sampling and
+Restraints.
 
-- a portable collective variable module library written
-  and maintained by Giacomo Fiorin (ICMS, Temple University,
-  Philadelphia, PA, USA) and Jerome Henin (IBPC, CNRS,
-  Paris, France).
+This package uses an external library in lib/colvars which must be
+compiled before making LAMMPS.  See the lib/colvars/README file and
+the LAMMPS manual for information on building LAMMPS with external
+libraries.  The settings in the Makefile.lammps file in that directory
+must be correct for LAMMPS to build correctly with this package
+installed.
 
-  A copy of this code is located in the directory lib/colvars
-  and needs to be compiled first. More info about this code
-  can be found at: http://colvars.github.io
+The external library is a portable collective variable module library
+written and maintained by Giacomo Fiorin (ICMS, Temple University,
+Philadelphia, PA, USA) and Jerome Henin (IBPC, CNRS, Paris, France).
 
-  and in the publications:
+More info about this library can be found at: http://colvars.github.io
 
-  Using collective variables to drive molecular dynamics
-  simulations,
+and in these publications:
 
-   Giacomo Fiorin, Michael L. Klein & Jérôme Hénin:
-   Molecular Physics, 111, 3345-3362 (2013)
+Using collective variables to drive molecular dynamics simulations,
+Giacomo Fiorin, Michael L. Klein & Jérôme Hénin: Molecular Physics,
+111, 3345-3362 (2013)
 
-  Exploring Multidimensional Free Energy Landscapes Using
-  Time-Dependent Biases on Collective Variables,
-   J. Hénin, G. Fiorin, C. Chipot, and M. L. Klein,
-   J. Chem. Theory Comput., 6, 35-47 (2010).
+Exploring Multidimensional Free Energy Landscapes Using Time-Dependent
+Biases on Collective Variables, J. Hénin, G. Fiorin, C. Chipot, and
+M. L. Klein, J. Chem. Theory Comput., 6, 35-47 (2010).
 
-- the colvars fix and a thin interface layer, which exchanges
-  information between LAMMPS and the collective variable module.
-  This interface was written and is maintained by
-  Axel Kohlmeyer (akohlmey@gmail.com)
+The colvars fix implementes a thin interface layer, which exchanges
+information between LAMMPS and the collective variable module.  This
+interface was written and is maintained by Axel Kohlmeyer
+(akohlmey@gmail.com)
 
 See the doc page of fix colvars for more details.
 
@@ -45,5 +46,4 @@ The person who created this package is Axel Kohlmeyer at Temple U
 
 ---------------------------------
 
-
 Version: 2014-08-13
diff --git a/src/USER-CUDA/README b/src/USER-CUDA/README
index 74e5ad60c0..b9d2c07f8a 100644
--- a/src/USER-CUDA/README
+++ b/src/USER-CUDA/README
@@ -12,7 +12,9 @@ examples/USER/cuda.
 This package uses an external library in lib/cuda which must be
 compiled before making LAMMPS.  See the lib/cuda/README file and the
 LAMMPS manual for information on building LAMMPS with external
-libraries.
+libraries.  The settings in the Makefile.lammps file in that directory
+must be correct for LAMMPS to build correctly with this package
+installed.
 
 The person who created this package is Christian Trott at the
 University of Technology Ilmenau, Germany (christian.trott at
diff --git a/src/USER-QMMM/README b/src/USER-QMMM/README
index 16bbdcc708..909c5bd286 100644
--- a/src/USER-QMMM/README
+++ b/src/USER-QMMM/README
@@ -4,6 +4,13 @@ in a LAMMPS input script.
 This fix enables LAMMPS to be used in a QM/MM simulation, currently
 only in combination with pw.x code from the Quantum ESPRESSO package.
 
+This package uses an external library in lib/qmmm which must be
+compiled before making LAMMPS.  See the lib/qmmm/README file and the
+LAMMPS manual for information on building LAMMPS with external
+libraries.  The settings in the Makefile.lammps file in that directory
+must be correct for LAMMPS to build correctly with this package
+installed.
+
 The person who created this package is Axel Kohlmeyer at Temple U
 (akohlmey at gmail.com).  Contact him directly if you have questions.
 
diff --git a/src/VORONOI/README b/src/VORONOI/README
index 118abfa296..ef408d088e 100644
--- a/src/VORONOI/README
+++ b/src/VORONOI/README
@@ -2,35 +2,22 @@ The VORONOI package adds a compute voronoi/atom command which
 calculates a Voronoi tesselation of the system.
 
 It uses the Voro++ library, available at http://math.lbl.gov/voro++ to
-compute the tesselation locally on each processor.  
+compute the tesselation locally on each processor.  Voro++ was
+develped by Chris H. Rycroft while at UC Berkeley / Lawrence Berkeley
+Laboratory.
+
+That library can be downloaded and built in lib/voronoi or elsewhere
+on your system, which must be done before bulding LAMMPS with this
+package.  Details of the download, build, and install process for
+Voro++ are given in the lib/voronoi/README file, and scripts are
+provided to help automate the process.  Also see the LAMMPS manual for
+general information on building LAMMPS with external libraries.  The
+settings in the Makefile.lammps file in lib/voronoi must be correct
+for LAMMPS to build correctly with this package installed.
+
+Once you have successfully built LAMMPS with this package and Voro++,
+you can test it using an input file from the examples dir:
 
-== Installation of the Voro++ library ==
-
-1.  Download Voro++ at http://math.lbl.gov/voro++/download
-    which gives instructions for using SVN to check-out the source:
-    % svn checkout https://codeforge.lbl.gov/anonscm/voro/trunk
-
-2.  compile Voro++
-    % make 
-
-3.  install Voro++ at the default location (/usr/local) 
-    % sudo make install
-
-3b. ..or change the PREFIX variable in the config.mk file 
-    to a location that is writable by the user i.e.
-    PREFIX=/home/maxuser/install/
-
-4.  In the LAMMPS src directory add the VORONOI package
-    % make yes-voronoi
-
-4b. if a different PREFIX than the default was used to install Voro++
-    update the paths in the src/VORONOI/Makefile.lammps file
-
-5.  Compile LAMMPS (you should know how that works)
-
-== Run tests ==
-
-Run the includes test input file
 ./lmp_serial < lammps/examples/voronoi/in.voronoi | grep '^TEST_'
 
 The output should conclude with 'TEST_DONE' and every line should 
-- 
GitLab


From f1b850e1e1b95f44c4e2e2c0bb7aa7afdf02f9a2 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 8 Jan 2015 19:17:29 +0000
Subject: [PATCH 063/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12898
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_start.html | 35 +++++++++++++++++++++++------------
 doc/Section_start.txt  | 35 +++++++++++++++++++++++------------
 2 files changed, 46 insertions(+), 24 deletions(-)

diff --git a/doc/Section_start.html b/doc/Section_start.html
index 673f956fc2..c7645d84f8 100644
--- a/doc/Section_start.html
+++ b/doc/Section_start.html
@@ -912,6 +912,13 @@ can be used to automate various steps of the build process.  It is
 particularly useful for working with the accelerator packages, as well
 as other packages which require auxiliary libraries to be built.
 </P>
+<P>The goal of the Make.py tool is to allow any complex multi-step LAMMPS
+build to be performed as a single Make.py command.  And you can
+archive the commands, so they can be re-invoked later via the -r
+(redo) switch.  If you find some LAMMPS build procedure that can't be
+done in a single Make.py command, let the developers know, and we'll
+see if we can augment the tool.
+</P>
 <P>You can run Make.py from the src directory by typing either:
 </P>
 <PRE>Make.py -h
@@ -927,13 +934,13 @@ Python.  And you may need to insure the script is executable:
 </P>
 <DIV ALIGN=center><TABLE  BORDER=1 >
 <TR><TD >Install/uninstall packages</TD><TD > Make.py -p no-lib kokkos omp intel</TD></TR>
-<TR><TD >Build specific auxiliary libs</TD><TD > Make.py lib-atc lib-meam</TD></TR>
-<TR><TD >Build libs for all installed packages</TD><TD > Make.py -p cuda gpu -gpu mode=double arch=31 lib-all</TD></TR>
-<TR><TD >Create a Makefile from scratch with compiler and MPI settings</TD><TD > Make.py -m none -cc g++ -mpi mpich file</TD></TR>
-<TR><TD >Augment Makefile.serial with settings for installed packages</TD><TD > Make.py -p intel -intel cpu -m serial file</TD></TR>
-<TR><TD >Add JPG and FFTW support to Makefile.mpi</TD><TD > Make.py -m mpi -jpg -fft fftw file</TD></TR>
-<TR><TD >Build LAMMPS with a parallel make using Makefile.mpi</TD><TD > Make.py -j 16 -m mpi exe</TD></TR>
-<TR><TD >Build LAMMPS and libs it needs using Makefile.serial with accelerator settings</TD><TD > Make.py -p gpu intel -intel cpu lib-all file serial 
+<TR><TD >Build specific auxiliary libs</TD><TD > Make.py -a lib-atc lib-meam</TD></TR>
+<TR><TD >Build libs for all installed packages</TD><TD > Make.py -p cuda gpu -gpu mode=double arch=31 -a lib-all</TD></TR>
+<TR><TD >Create a Makefile from scratch with compiler and MPI settings</TD><TD > Make.py -m none -cc g++ -mpi mpich -a file</TD></TR>
+<TR><TD >Augment Makefile.serial with settings for installed packages</TD><TD > Make.py -p intel -intel cpu -m serial -a file</TD></TR>
+<TR><TD >Add JPG and FFTW support to Makefile.mpi</TD><TD > Make.py -m mpi -jpg -fft fftw -a file</TD></TR>
+<TR><TD >Build LAMMPS with a parallel make using Makefile.mpi</TD><TD > Make.py -j 16 -m mpi -a exe</TD></TR>
+<TR><TD >Build LAMMPS and libs it needs using Makefile.serial with accelerator settings</TD><TD > Make.py -p gpu intel -intel cpu -a lib-all file serial 
 </TD></TR></TABLE></DIV>
 
 <P>The bench and examples directories give Make.py commands that can be
@@ -954,11 +961,15 @@ the "-h" switch.
 </P>
 <P>E.g. typing "Make.py -h" gives
 </P>
-<PRE>Syntax: Make.py switch args ... <I>action1</I> <I>action2</I> ...
-  actions:
-    lib-all, lib-dir, clean, file, exe or machine
-    zero or more actions, in any order (machine must be last)
-  switches:
+<PRE>Syntax: Make.py switch args ...
+  switches can be listed in any order
+  help switch:
+    -h prints help and syntax for all other specified switches
+  switch for actions:
+    -a lib-all, lib-dir, clean, file, exe or machine
+    list one or more actions, in any order
+    machine is a Makefile.machine suffix, must be last if used
+  one-letter switches:
     -d (dir), -j (jmake), -m (makefile), -o (output),
     -p (packages), -r (redo), -s (settings), -v (verbose)
   switches for libs:
diff --git a/doc/Section_start.txt b/doc/Section_start.txt
index 0655247c5c..0b534d6bc9 100644
--- a/doc/Section_start.txt
+++ b/doc/Section_start.txt
@@ -906,6 +906,13 @@ can be used to automate various steps of the build process.  It is
 particularly useful for working with the accelerator packages, as well
 as other packages which require auxiliary libraries to be built.
 
+The goal of the Make.py tool is to allow any complex multi-step LAMMPS
+build to be performed as a single Make.py command.  And you can
+archive the commands, so they can be re-invoked later via the -r
+(redo) switch.  If you find some LAMMPS build procedure that can't be
+done in a single Make.py command, let the developers know, and we'll
+see if we can augment the tool.
+
 You can run Make.py from the src directory by typing either:
 
 Make.py -h
@@ -920,13 +927,13 @@ chmod +x Make.py :pre
 Here are examples of build tasks you can perform with Make.py:
 
 Install/uninstall packages: Make.py -p no-lib kokkos omp intel
-Build specific auxiliary libs: Make.py lib-atc lib-meam
-Build libs for all installed packages: Make.py -p cuda gpu -gpu mode=double arch=31 lib-all
-Create a Makefile from scratch with compiler and MPI settings: Make.py -m none -cc g++ -mpi mpich file
-Augment Makefile.serial with settings for installed packages: Make.py -p intel -intel cpu -m serial file
-Add JPG and FFTW support to Makefile.mpi: Make.py -m mpi -jpg -fft fftw file
-Build LAMMPS with a parallel make using Makefile.mpi: Make.py -j 16 -m mpi exe
-Build LAMMPS and libs it needs using Makefile.serial with accelerator settings: Make.py -p gpu intel -intel cpu lib-all file serial :tb(s=:)
+Build specific auxiliary libs: Make.py -a lib-atc lib-meam
+Build libs for all installed packages: Make.py -p cuda gpu -gpu mode=double arch=31 -a lib-all
+Create a Makefile from scratch with compiler and MPI settings: Make.py -m none -cc g++ -mpi mpich -a file
+Augment Makefile.serial with settings for installed packages: Make.py -p intel -intel cpu -m serial -a file
+Add JPG and FFTW support to Makefile.mpi: Make.py -m mpi -jpg -fft fftw -a file
+Build LAMMPS with a parallel make using Makefile.mpi: Make.py -j 16 -m mpi -a exe
+Build LAMMPS and libs it needs using Makefile.serial with accelerator settings: Make.py -p gpu intel -intel cpu -a lib-all file serial :tb(s=:)
 
 The bench and examples directories give Make.py commands that can be
 used to build LAMMPS with the various packages and options needed to
@@ -946,11 +953,15 @@ the "-h" switch.
 
 E.g. typing "Make.py -h" gives
 
-Syntax: Make.py switch args ... {action1} {action2} ...
-  actions:
-    lib-all, lib-dir, clean, file, exe or machine
-    zero or more actions, in any order (machine must be last)
-  switches:
+Syntax: Make.py switch args ...
+  switches can be listed in any order
+  help switch:
+    -h prints help and syntax for all other specified switches
+  switch for actions:
+    -a lib-all, lib-dir, clean, file, exe or machine
+    list one or more actions, in any order
+    machine is a Makefile.machine suffix, must be last if used
+  one-letter switches:
     -d (dir), -j (jmake), -m (makefile), -o (output),
     -p (packages), -r (redo), -s (settings), -v (verbose)
   switches for libs:
-- 
GitLab


From 7dd802cb67fd1c06a619a2fa69f9812fd5f81359 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 8 Jan 2015 19:17:41 +0000
Subject: [PATCH 064/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12899
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/VORONOI/Install.sh      | 14 +++++++++-----
 src/VORONOI/Makefile.lammps | 20 --------------------
 2 files changed, 9 insertions(+), 25 deletions(-)
 delete mode 100644 src/VORONOI/Makefile.lammps

diff --git a/src/VORONOI/Install.sh b/src/VORONOI/Install.sh
index ab310c0080..310daa4637 100755
--- a/src/VORONOI/Install.sh
+++ b/src/VORONOI/Install.sh
@@ -33,28 +33,32 @@ done
 if (test $1 = 1) then
 
   if (test -e ../Makefile.package) then
-    sed -i -e 's/[^ \t]*voronoi[^ \t]* //g' ../Makefile.package
+    sed -i -e 's/[^ \t]*voronoi[^ \t]* //' ../Makefile.package
+    sed -i -e 's|^PKG_INC =[ \t]*|&-I../../lib/voronoi/includelink |' ../Makefile.package
+    sed -i -e 's|^PKG_PATH =[ \t]*|&-L../../lib/voronoi/liblink |' ../Makefile.package
+    sed -i -e 's|^PKG_LIB =[ \t]*|&-lvoro++ |' ../Makefile.package
     sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(voronoi_SYSINC) |' ../Makefile.package
     sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(voronoi_SYSLIB) |' ../Makefile.package
     sed -i -e 's|^PKG_SYSPATH =[ \t]*|&$(voronoi_SYSPATH) |' ../Makefile.package
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*VORONOI.*$/d' ../Makefile.package.settings
+    sed -i -e '/^include.*voronoi.*$/d' ../Makefile.package.settings
     # multiline form needed for BSD sed on Macs
     sed -i -e '4 i \
-include ..\/VORONOI\/Makefile.lammps
+include ..\/..\/lib\/voronoi\/Makefile.lammps
 ' ../Makefile.package.settings
   fi
 
 elif (test $1 = 0) then
 
   if (test -e ../Makefile.package) then
-    sed -i -e 's/[^ \t]*voronoi[^ \t]* //g' ../Makefile.package
+    sed -i -e 's/[^ \t]*voronoi[^ \t]* //' ../Makefile.package
+    sed -i -e 's/[^ \t]*voro++[^ \t]* //' ../Makefile.package
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*VORONOI.*$/d' ../Makefile.package.settings
+    sed -i -e '/^include.*voronoi.*$/d' ../Makefile.package.settings
   fi
 
 fi
diff --git a/src/VORONOI/Makefile.lammps b/src/VORONOI/Makefile.lammps
deleted file mode 100644
index 33f33d095d..0000000000
--- a/src/VORONOI/Makefile.lammps
+++ /dev/null
@@ -1,20 +0,0 @@
-# This file contains the hooks to build and link LAMMPS with the Voro++
-# library so that a LAMMPS input script can calculate a Voronoi tesselation,
-# via the compute voronoi/atom command.
-# 
-# See the README in this directory for more info on installing Voro++.
-# 
-# When you build LAMMPS with the VORONOI package installed, it will use the
-# 3 settings in this file.  They should be set as follows.
-# 
-# voronoi_SYSINC = a path to the Voro++ include files
-# voronoi_SYSLIB = the Voro++ library
-# voronoi_SYSPATH = a path to the Voro++ library
-
-# -----------------------------------------------------------
-
-# Settings that the LAMMPS build will import when this package is installed
-
-voronoi_SYSINC = -I/usr/local/include/voro++
-voronoi_SYSLIB = -lvoro++
-voronoi_SYSPATH = -L/usr/local/lib
-- 
GitLab


From a31233cd10c40fedc7f50dfd98cb29329704ac3d Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 8 Jan 2015 22:46:24 +0000
Subject: [PATCH 065/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12900
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 lib/README                  |  10 ++-
 lib/voronoi/Makefile.lammps |   5 ++
 lib/voronoi/README          |  57 ++++++++++++++++
 lib/voronoi/install.py      | 127 ++++++++++++++++++++++++++++++++++++
 4 files changed, 196 insertions(+), 3 deletions(-)
 create mode 100644 lib/voronoi/Makefile.lammps
 create mode 100644 lib/voronoi/README
 create mode 100644 lib/voronoi/install.py

diff --git a/lib/README b/lib/README
index d4dac7f26e..83206ee580 100644
--- a/lib/README
+++ b/lib/README
@@ -1,11 +1,11 @@
 This directory contains libraries that can be linked with when
 building LAMMPS, if particular packages are included in a LAMMPS
-build.  The library itself must be built first, so that a lib*.a file
+build.  The library itself must be built first, so that a library file
 exists for LAMMPS to link against.
 
 Each library directory contains a README with additional info about
-how to build the library.  This may require you to edit one of the
-provided Makefiles to make it suitable for your machine.
+how to acquire and/or build the library.  This may require you to edit
+one of the provided Makefiles to make it suitable for your machine.
 
 The libraries included in the LAMMPS distribution are the following:
 
@@ -19,6 +19,8 @@ cuda	      NVIDIA GPU routines, USER-CUDA package
                 from Christian Trott (U Tech Ilmenau)
 gpu	      general GPU routines, GPU package
 	        from Mike Brown (ORNL)
+kim           hooks to KIM library, used by KIM package
+                from Ryan Elliott and Ellad Tadmor (U Minn)
 kokkos        Kokkos package for GPU and many-core acceleration
                 from Kokkos development team (Sandia)
 linalg        set of BLAS and LAPACK routines needed by USER-ATC package
@@ -31,3 +33,5 @@ qmmm	      quantum mechanics/molecular mechanics coupling interface
                 from Axel Kohlmeyer (Temple U)
 reax          ReaxFF potential, REAX package
 	        from Adri van Duin (Penn State) and Aidan Thompson (Sandia)
+voronoi       hooks to Voro++ library, used by compute voronoi/atom command
+	        from Daniel Schwen (LANL)
diff --git a/lib/voronoi/Makefile.lammps b/lib/voronoi/Makefile.lammps
new file mode 100644
index 0000000000..aafecdcac3
--- /dev/null
+++ b/lib/voronoi/Makefile.lammps
@@ -0,0 +1,5 @@
+# Settings that the LAMMPS build will import when this package is installed
+
+voronoi_SYSINC = 
+voronoi_SYSLIB = 
+voronoi_SYSPATH = 
diff --git a/lib/voronoi/README b/lib/voronoi/README
new file mode 100644
index 0000000000..36c232e432
--- /dev/null
+++ b/lib/voronoi/README
@@ -0,0 +1,57 @@
+This directory contains links to the Voro++ library which is required
+to use the VORONOI package and its compute voronoi/atom command in a
+LAMMPS input script.
+
+The Voro++ library is available at http://math.lbl.gov/voro++ and was
+developed by Chris H. Rycroft while at UC Berkeley / Lawrence Berkeley
+Laboratory.
+
+You must perform the following steps yourself, or you can use the
+install.py Python script to automate any or all steps of the process.
+Type "python install.py" for instructions.
+
+1.  Download Voro++ at http://math.lbl.gov/voro++/download
+    either as a tarball or via SVN, and unpack the
+    tarball either in this /lib/voronoi directory
+    or somewhere else on your system.
+
+2.  compile Voro++ from within its home directory
+    % make 
+
+3.  There is no need to install Voro++ if you only wish
+    to use it from LAMMPS.  You can install it if you
+    wish to use it stand-alone or from other codes:
+    a) install under the default /usr/local
+       % sudo make install
+    b) install under a user-writeable location by first
+         changing the PREFIX variable in the config.mk file, then
+       % make install
+
+4.  Create two soft links in this dir (lib/voronoi)
+    to where the Voro++ src directory is.  E.g if you
+    built Voro++ it in this dir:
+      % ln -s voro++-0.4.6/src includelink
+      % ln -s voro++-0.4.6/src liblink
+    Note that these links could also be set to the include and lib
+    directories created by a Voro++ install, if you prefer, e.g.
+      % ln -s /usr/local/include includelink
+      % ln -s /usr/local/lib liblink
+
+When these steps are complete you can build LAMMPS
+with the VORONOI package installed:
+
+% cd lammps/src
+% make yes-voronoi
+% make g++ (or whatever target you wish)
+
+Note that if you download and unpack a new LAMMPS tarball,
+the "includelink" and "liblink" files will be lost
+and you will need to re-create them (step 4).  If you
+built Voro++ in this directory (as opposed to somewhere
+else on your system) and did not install it somewhere
+else, you will also need to repeat steps 1,2,3.
+
+The Makefile.lammps file in this directory is there for compatibility
+with the way other libraries under the lib dir are linked with by
+LAMMPS.  However, Voro++ requires no auxiliary files or
+settings, so its variables are blank.
diff --git a/lib/voronoi/install.py b/lib/voronoi/install.py
new file mode 100644
index 0000000000..a6a0dd02ae
--- /dev/null
+++ b/lib/voronoi/install.py
@@ -0,0 +1,127 @@
+#!usr/local/python
+
+# install.py tool to download, unpack, build, and link to the Voro++ library
+# used to automate the steps described in the README file in this dir
+
+import sys,os,urllib,commands
+
+help = """
+Syntax: install.py -d dir -v version -g -b -i installdir -l incdir libdir
+        specify one or more options, order does not matter
+        -d = dir to download tarball to, unpack tarball in, perform build in
+             dir will be created if it doesn't exist (only last level)
+             default = this dir
+        -v = version of Voro++ to download and work with
+             default = voro++-0.4.6 (current as of Jan 2015)
+        -g = download (grab) tarball from
+             http://math.lbl.gov/voro++/download/dir/version
+        -b = build Voro++ by invoking "make" in its home dir
+             no default
+        -i = install Voro++ by invoking "make install" in its home dir
+             installdir arg is optional:
+               if not specified, installs at PREFIX defined in config.mk file
+               if specified, will overwrite PREFIX and install there
+             if PREFIX starts with /usr, will invoke "sudo make install"
+        -l = create two links to incdir and libdir
+             incdir and libdir are optional (specify neither or both):
+               if specified, includelink and liblink are to those two dirs
+               if not specified and no install, links are to Voro++ src dir
+               if not specified and install performed,
+                 links are to include and lib dirs under PREFIX
+"""
+
+def error():
+  print help
+  sys.exit()
+  
+# parse args
+
+args = sys.argv
+
+if len(args) == 1: error()
+
+dir = "."
+version = "voro++-0.4.6"
+grabflag = 0
+buildflag = 0
+installflag = 0
+linkflag = 0
+
+iarg = 1
+while iarg < len(args):
+  if args[iarg] == "-d":
+    if iarg+2 > len(args): error()
+    dir = args[iarg+1]
+    iarg += 2  
+  elif args[iarg] == "-v":
+    if iarg+2 > len(args): error()
+    version = args[iarg+1]
+    iarg += 2  
+  elif args[iarg] == "-g":
+    grabflag = 1
+    iarg += 1
+  elif args[iarg] == "-b":
+    buildflag = 1
+    iarg += 1
+  elif args[iarg] == "-i":
+    if iarg+2 > len(args): error()
+    if iarg+1 == len(args) or args[iarg+1][0] == '-':
+      installdir = ""
+      iarg += 1
+    else:
+      installdir = args[iarg+1]
+      iarg += 2  
+  elif args[iarg] == "-l":
+    if iarg+2 > len(args): error()
+    if iarg+1 == len(args) or args[iarg+1][0] == '-':
+      incdir = libdir = ""
+      iarg += 1
+    else:
+      incdir = args[iarg+1]
+      libdir = args[iarg+2]
+      iarg += 3
+  else: error()
+
+url = "http://math.lbl.gov/voro++/download/dir/%s.tar.gz" % version
+
+# create dir if does not exist
+
+if not os.path.isdir(dir):
+  if os.path.isfile(dir):
+    print "ERROR: Dir already exists as file"
+    sys.exit()
+  os.mkdir(dir)
+  if not os.path.isdir(dir):
+    print "ERROR: Unable to create dir"
+    sys.exit()
+
+# download and unpack tarball
+
+if grabflag:
+  print "Downloading Voro++ tarball ..."
+  urllib.urlretrieve(url,"%s/%s.tar.gz" % (dir,version))
+  print "Unpacking Voro++ tarball ..."
+  cmd = "cd %s; tar zxvf %s.tar.gz" % (dir,version)
+  txt = commands.getoutput(cmd)
+
+# build Voro++
+
+if buildflag:
+  print "Building Voro++ ..."
+  cmd = "cd %s/%s; make" % (dir,version)
+  txt = commands.getoutput(cmd)
+  print txt
+
+# install Voro++
+
+
+
+  
+# create links in this dir to Voro++ include and lib files
+
+if linkflag:
+  print "Creating links to Voro++ include and lib files"
+  cmd = "ln -s %s/src includelink" % version
+  txt = commands.getoutput(cmd)
+  cmd = "ln -s %s/src liblink" % version
+  txt = commands.getoutput(cmd)
-- 
GitLab


From 984771195678eb031f21b8558ac959079678e277 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 8 Jan 2015 22:47:59 +0000
Subject: [PATCH 066/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12901
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 lib/voronoi/Makefile.lammps | 2 +-
 lib/voronoi/README          | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/lib/voronoi/Makefile.lammps b/lib/voronoi/Makefile.lammps
index aafecdcac3..d120af8fd6 100644
--- a/lib/voronoi/Makefile.lammps
+++ b/lib/voronoi/Makefile.lammps
@@ -1,4 +1,4 @@
-# Settings that the LAMMPS build will import when this package is installed
+# Settings that the LAMMPS build will import when this package library is used
 
 voronoi_SYSINC = 
 voronoi_SYSLIB = 
diff --git a/lib/voronoi/README b/lib/voronoi/README
index 36c232e432..a29d7acac2 100644
--- a/lib/voronoi/README
+++ b/lib/voronoi/README
@@ -29,7 +29,7 @@ Type "python install.py" for instructions.
 
 4.  Create two soft links in this dir (lib/voronoi)
     to where the Voro++ src directory is.  E.g if you
-    built Voro++ it in this dir:
+    built Voro++ in this dir:
       % ln -s voro++-0.4.6/src includelink
       % ln -s voro++-0.4.6/src liblink
     Note that these links could also be set to the include and lib
-- 
GitLab


From 99604912b9ebbe8602c995ea8af7436acfdbae1f Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 8 Jan 2015 23:36:35 +0000
Subject: [PATCH 067/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12902
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 lib/voronoi/README     |  5 ++--
 lib/voronoi/install.py | 64 +++++++++++++++++++++++++++++++++---------
 2 files changed, 52 insertions(+), 17 deletions(-)

diff --git a/lib/voronoi/README b/lib/voronoi/README
index a29d7acac2..8d60450315 100644
--- a/lib/voronoi/README
+++ b/lib/voronoi/README
@@ -28,12 +28,11 @@ Type "python install.py" for instructions.
        % make install
 
 4.  Create two soft links in this dir (lib/voronoi)
-    to where the Voro++ src directory is.  E.g if you
-    built Voro++ in this dir:
+    to the Voro++ src directory is.  E.g if you built Voro++ in this dir:
       % ln -s voro++-0.4.6/src includelink
       % ln -s voro++-0.4.6/src liblink
     Note that these links could also be set to the include and lib
-    directories created by a Voro++ install, if you prefer, e.g.
+    directories created by a Voro++ install, e.g.
       % ln -s /usr/local/include includelink
       % ln -s /usr/local/lib liblink
 
diff --git a/lib/voronoi/install.py b/lib/voronoi/install.py
index a6a0dd02ae..645d167564 100644
--- a/lib/voronoi/install.py
+++ b/lib/voronoi/install.py
@@ -3,7 +3,7 @@
 # install.py tool to download, unpack, build, and link to the Voro++ library
 # used to automate the steps described in the README file in this dir
 
-import sys,os,urllib,commands
+import sys,os,re,urllib,commands
 
 help = """
 Syntax: install.py -d dir -v version -g -b -i installdir -l incdir libdir
@@ -25,6 +25,7 @@ Syntax: install.py -d dir -v version -g -b -i installdir -l incdir libdir
         -l = create two links to incdir and libdir
              incdir and libdir are optional (specify neither or both):
                if specified, includelink and liblink are to those two dirs
+                 these are dirs where Voro++ include files and lib file are
                if not specified and no install, links are to Voro++ src dir
                if not specified and install performed,
                  links are to include and lib dirs under PREFIX
@@ -64,24 +65,28 @@ while iarg < len(args):
     buildflag = 1
     iarg += 1
   elif args[iarg] == "-i":
-    if iarg+2 > len(args): error()
+    installflag = 1
     if iarg+1 == len(args) or args[iarg+1][0] == '-':
       installdir = ""
       iarg += 1
     else:
+      if iarg+2 > len(args): error()
       installdir = args[iarg+1]
       iarg += 2  
   elif args[iarg] == "-l":
-    if iarg+2 > len(args): error()
-    if iarg+1 == len(args) or args[iarg+1][0] == '-':
-      incdir = libdir = ""
+    linkflag = 1
+    if iarg+1 == len(args) or args[iarg+1][0] == '-' or \
+          iarg+2 == len(args) or args[iarg+2][0] == '-':
+      includedir = libdir = ""
       iarg += 1
     else:
-      incdir = args[iarg+1]
+      if iarg+3 > len(args): error()
+      includedir = args[iarg+1]
       libdir = args[iarg+2]
       iarg += 3
   else: error()
 
+dir = os.path.abspath(dir)
 url = "http://math.lbl.gov/voro++/download/dir/%s.tar.gz" % version
 
 # create dir if does not exist
@@ -104,7 +109,7 @@ if grabflag:
   cmd = "cd %s; tar zxvf %s.tar.gz" % (dir,version)
   txt = commands.getoutput(cmd)
 
-# build Voro++
+# build Voro++ in its dir
 
 if buildflag:
   print "Building Voro++ ..."
@@ -113,15 +118,46 @@ if buildflag:
   print txt
 
 # install Voro++
-
-
-
+# if installdir set, overwrite PREFIX var in its config.mk file
+# if PREFIX var starts with /usr, invoke sudo make install, else make install
+  
+if installflag:
+  print "Installing Voro++ ..."
+  if installdir:
+    txt = open("%s/%s/config.mk" % (dir,version),'r').read()
+    txt = re.sub("PREFIX=.*?\n","PREFIX=%s\n" % installdir,txt)
+    open("%s/%s/config.mk" % (dir,version),'w').write(txt)
+    print "TXT:",txt
+  txt = open("%s/%s/config.mk" % (dir,version),'r').read()
+  var = re.findall("PREFIX=.*?\n",txt)
+  prefix = var[0].split('=')[1].strip()
+  if prefix.startswith("/usr"):
+    cmd = "cd %s/%s; sudo make install" % (dir,version)
+  else:
+    cmd = "cd %s/%s; make install" % (dir,version)
+  txt = commands.getoutput(cmd)
+  print txt
   
 # create links in this dir to Voro++ include and lib files
 
 if linkflag:
   print "Creating links to Voro++ include and lib files"
-  cmd = "ln -s %s/src includelink" % version
-  txt = commands.getoutput(cmd)
-  cmd = "ln -s %s/src liblink" % version
-  txt = commands.getoutput(cmd)
+  if os.path.isfile("includelink") or os.path.islink("includelink"):
+    os.remove("includelink")
+  if os.path.isfile("liblink") or os.path.islink("liblink"):
+    os.remove("liblink")
+  if includedir:
+    cmd = "ln -s %s includelink" % includedir
+    txt = commands.getoutput(cmd)
+    cmd = "ln -s %s liblink" % linkdir
+    txt = commands.getoutput(cmd)
+  elif not installflag:
+    cmd = "ln -s %s/%s/src includelink" % (dir,version)
+    txt = commands.getoutput(cmd)
+    cmd = "ln -s %s/%s/src liblink" % (dir,version)
+    txt = commands.getoutput(cmd)
+  else:
+    cmd = "ln -s %s/include includelink" % prefix
+    txt = commands.getoutput(cmd)
+    cmd = "ln -s %s/lib liblink" % prefix
+    txt = commands.getoutput(cmd)
-- 
GitLab


From 6d8a841f4b326f919178e64f2a1f3864d56c0a40 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 8 Jan 2015 23:53:59 +0000
Subject: [PATCH 068/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12903
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_start.html | 49 ++++++++++++++++++++++--------------------
 doc/Section_start.txt  | 49 ++++++++++++++++++++++--------------------
 2 files changed, 52 insertions(+), 46 deletions(-)

diff --git a/doc/Section_start.html b/doc/Section_start.html
index c7645d84f8..e42d31acae 100644
--- a/doc/Section_start.html
+++ b/doc/Section_start.html
@@ -767,15 +767,18 @@ you get a LAMMPS build error about a missing library, this is likely
 the reason.  See the <A HREF = "Section_packages.html">Section_packages</A> doc page
 for a list of packages that have auxiliary libraries.
 </P>
-<P>Code for most of these auxiliary libraries is included in the LAMMPS
-distribution under the lib directory.  Examples are the USER-ATC and
-MEAM packages.  A few auxiliary libraries are NOT included with
-LAMMPS; to use the associated package you must download and install
-the auxiliary library yourself.  Examples are the KIM and VORONOI and
-USER-MOLFILE packages.
-</P>
-<P>For provided libraries, each lib directory has a README file
-(e.g. lib/reax/README) with instructions on how to build that library.
+<P>The lib directory in the distribution has sub-directories with package
+names that correspond to the needed auxiliary libs, e.g.  lib/reax.
+Each sub-directory has a README file that gives more details.  Code
+for most of the auxiliary libraries is included in that directory.
+Examples are the USER-ATC and MEAM packages.  A few of the
+sub-directories do not include code, but do include instructions and
+sometimes scripts that automate the process of downloading the
+auxiliary library and installing it so LAMMPS can link to it.
+Examples are the KIM and VORONOI and USER-MOLFILE packages.
+</P>
+<P>For libraries with provided code, the sub-directory README file
+(e.g. lib/reax/README) has instructions on how to build that library.
 Typically this is done by typing something like:
 </P>
 <PRE>make -f Makefile.g++ 
@@ -808,20 +811,20 @@ is built with, typically requires additional Fortran-to-C libraries be
 included in the link.  Another example are the BLAS and LAPACK
 libraries needed to use the USER-ATC or USER-AWPMD packages.
 </P>
-<P>For libraries without provided source code, the file
-src/package/README has information on where to find the library and
-how to build it, e.g. src/VORONOI/README.  There is also a
-Makefile.lammps file in the src/package directory.  E.g. files
-src/KIM/Makefile.lammps or src/VORONOI/Makefile.lammps or
-src/UESR-MOLFILE/Makefile.lammps.  These files serve the same purpose
-as the lib/package/Makefile.lammps files described above.  The files
-have settings needed when LAMMPS is built to link with the
-corresponding auxiliary library.
-</P>
-<P>Again, you must insure that the settings in
-src/package/Makefile.lammps are appropriate for your system and where
-you installed the auxiliary library.  If they are not, the LAMMPS
-build will typically fail.
+<P>For libraries without provided code, the sub-directory README file has
+information on where to download the library and how to build it,
+e.g. lib/voronoi/README.  The README files also describe how you must
+create soft links, via the "ln" command, in those directories to point
+to where you built or installed the packages.  Some of the
+directories, e.g. lib/voronoi, also have an install.py script which
+can be used to automate the process of downloading/building/installing
+the auxiliary library, and setting the needed soft links.  Type
+"python install.py" for further instructions.
+</P>
+<P>Siimlar to directories with provided code, these directories also have
+Makefile.lammps files which serve the same purpose as described above.
+If the soft links or settings in the lib/package/Makefile.lammps files
+are not correct, the LAMMPS build will typically fail.
 </P>
 <HR>
 
diff --git a/doc/Section_start.txt b/doc/Section_start.txt
index 0b534d6bc9..309f2635e2 100644
--- a/doc/Section_start.txt
+++ b/doc/Section_start.txt
@@ -761,15 +761,18 @@ you get a LAMMPS build error about a missing library, this is likely
 the reason.  See the "Section_packages"_Section_packages.html doc page
 for a list of packages that have auxiliary libraries.
 
-Code for most of these auxiliary libraries is included in the LAMMPS
-distribution under the lib directory.  Examples are the USER-ATC and
-MEAM packages.  A few auxiliary libraries are NOT included with
-LAMMPS; to use the associated package you must download and install
-the auxiliary library yourself.  Examples are the KIM and VORONOI and
-USER-MOLFILE packages.
-
-For provided libraries, each lib directory has a README file
-(e.g. lib/reax/README) with instructions on how to build that library.
+The lib directory in the distribution has sub-directories with package
+names that correspond to the needed auxiliary libs, e.g.  lib/reax.
+Each sub-directory has a README file that gives more details.  Code
+for most of the auxiliary libraries is included in that directory.
+Examples are the USER-ATC and MEAM packages.  A few of the
+sub-directories do not include code, but do include instructions and
+sometimes scripts that automate the process of downloading the
+auxiliary library and installing it so LAMMPS can link to it.
+Examples are the KIM and VORONOI and USER-MOLFILE packages.
+
+For libraries with provided code, the sub-directory README file
+(e.g. lib/reax/README) has instructions on how to build that library.
 Typically this is done by typing something like:
 
 make -f Makefile.g++ :pre
@@ -802,20 +805,20 @@ is built with, typically requires additional Fortran-to-C libraries be
 included in the link.  Another example are the BLAS and LAPACK
 libraries needed to use the USER-ATC or USER-AWPMD packages.
 
-For libraries without provided source code, the file
-src/package/README has information on where to find the library and
-how to build it, e.g. src/VORONOI/README.  There is also a
-Makefile.lammps file in the src/package directory.  E.g. files
-src/KIM/Makefile.lammps or src/VORONOI/Makefile.lammps or
-src/UESR-MOLFILE/Makefile.lammps.  These files serve the same purpose
-as the lib/package/Makefile.lammps files described above.  The files
-have settings needed when LAMMPS is built to link with the
-corresponding auxiliary library.
-
-Again, you must insure that the settings in
-src/package/Makefile.lammps are appropriate for your system and where
-you installed the auxiliary library.  If they are not, the LAMMPS
-build will typically fail.
+For libraries without provided code, the sub-directory README file has
+information on where to download the library and how to build it,
+e.g. lib/voronoi/README.  The README files also describe how you must
+create soft links, via the "ln" command, in those directories to point
+to where you built or installed the packages.  Some of the
+directories, e.g. lib/voronoi, also have an install.py script which
+can be used to automate the process of downloading/building/installing
+the auxiliary library, and setting the needed soft links.  Type
+"python install.py" for further instructions.
+
+Siimlar to directories with provided code, these directories also have
+Makefile.lammps files which serve the same purpose as described above.
+If the soft links or settings in the lib/package/Makefile.lammps files
+are not correct, the LAMMPS build will typically fail.
 
 :line
 
-- 
GitLab


From 757fea4535601d6eed8779d4485baf8f580d4482 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 9 Jan 2015 00:06:20 +0000
Subject: [PATCH 069/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12904
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/KIM/Install.sh      |  6 +++---
 src/KIM/Makefile.lammps | 25 -------------------------
 2 files changed, 3 insertions(+), 28 deletions(-)
 delete mode 100644 src/KIM/Makefile.lammps

diff --git a/src/KIM/Install.sh b/src/KIM/Install.sh
index df4670400e..128cf1585a 100644
--- a/src/KIM/Install.sh
+++ b/src/KIM/Install.sh
@@ -40,10 +40,10 @@ if (test $1 = 1) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*KIM.*$/d' ../Makefile.package.settings
+    sed -i -e '/^include.*kim.*$/d' ../Makefile.package.settings
     # multiline form needed for BSD sed on Macs
     sed -i -e '4 i \
-include ..\/KIM\/Makefile.lammps
+include ..\/..\/lib\/kim\/Makefile.lammps
 ' ../Makefile.package.settings
   fi
 
@@ -54,7 +54,7 @@ elif (test $1 = 0) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*KIM.*$/d' ../Makefile.package.settings
+    sed -i -e '/^include.*kim.*$/d' ../Makefile.package.settings
   fi
 
 fi
diff --git a/src/KIM/Makefile.lammps b/src/KIM/Makefile.lammps
deleted file mode 100644
index b9bfac4064..0000000000
--- a/src/KIM/Makefile.lammps
+++ /dev/null
@@ -1,25 +0,0 @@
-# This file contains the hooks to build and link LAMMPS with the OpenKIM
-# library so that a LAMMPS input script can use a KIM potential, via the
-# pair_style kim command.
-# 
-# You should first download KIM from www.openkim.org.  Then build its
-# library API in KIM_API, with the models (potentials) you want to use.
-# You should then have the files:
-# 
-# openkim-api-vX.X.X/KIM_API/libkim.a
-# openkim-api-vX.X.X/KIM_API/libkim.so
-# 
-# When you build LAMMPS with the KIM package installed, it will use the
-# 3 settings in this file.  They should be set as follows.
-# 
-# kim_SYSINC = a path to the KIM_API directory that contains *.h files
-# kim_SYSLIB = compiler flag to use the KIM library
-# kim_SYSPATH = a path to the KIM library
-
-# -----------------------------------------------------------
-
-# Settings that the LAMMPS build will import when this package is installed
-
-kim_SYSINC  = $(shell kim-api-build-config --includes)
-kim_SYSLIB  = $(shell kim-api-build-config --ldlibs)
-kim_SYSPATH = $(shell kim-api-build-config --ldflags)
-- 
GitLab


From 56df6a913a9dde4bb7263fd83346c8839722e2b4 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 9 Jan 2015 00:12:23 +0000
Subject: [PATCH 070/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12905
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/KIM/README | 24 ++++++++++++++++++++++++
 1 file changed, 24 insertions(+)
 create mode 100644 src/KIM/README

diff --git a/src/KIM/README b/src/KIM/README
new file mode 100644
index 0000000000..e868ca7981
--- /dev/null
+++ b/src/KIM/README
@@ -0,0 +1,24 @@
+The KIM package adds a pair_style kim command which is a wrapper on
+the Knowledge Base for Interatomic Models (KIM) repository of
+interatomic potentials, so that they can be used by LAMMPS scripts.
+
+Information about the KIM project can be found at https://openkim.org.
+It's PIs are ...
+
+Using this package requires the KIM library and its models
+(interatomic potentials) to be downloaded and installed on your
+system.  The library can be downloaded and built in lib/kim or
+elsewhere on your system, which must be done before bulding LAMMPS
+with this package.  Details of the download, build, and install
+process for KIM are given in the lib/kim/README file, and scripts will
+soon be provided to help automate the process.  Also see the LAMMPS
+manual for general information on building LAMMPS with external
+libraries.  The settings in the Makefile.lammps file in lib/kim must
+be correct for LAMMPS to build correctly with this package installed.
+
+Once you have successfully built LAMMPS with this package and the KIM
+library you can test it using an input file from the examples dir:
+
+./lmp_serial < lammps/examples/kim/in.kim.lj
+
+This pair_style was written by ...
-- 
GitLab


From 5bee7e179437728752a3dee8fc2b87b4b1563de6 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 9 Jan 2015 00:15:37 +0000
Subject: [PATCH 071/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12906
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/pair_kim.html | 102 ++--------------------------------------------
 doc/pair_kim.txt  | 102 ++--------------------------------------------
 2 files changed, 8 insertions(+), 196 deletions(-)

diff --git a/doc/pair_kim.html b/doc/pair_kim.html
index 41a1bcef4f..56aabf5b4f 100644
--- a/doc/pair_kim.html
+++ b/doc/pair_kim.html
@@ -74,105 +74,11 @@ case it is also useful to check the kim.log file for additional error
 information.  This file kim.log should be generated in the same
 directory where LAMMPS is running.
 </P>
-<HR>
-
-<P>Here is information on how to build KIM for use with LAMMPS.
-</P>
-<P>The KIM API is available for download from <A HREF = "https://openkim.org">this
-site</A>, namely https://openkim.org.  The tarball
-you download is "kim-api-vX.X.X.tgz", which can be unpacked via
-</P>
-<PRE>tar xvfz kim*tgz 
-</PRE>
-<P>The kim-api-vX.X.X/docs/ directory has further documentation.  In
-order to compile and install the KIM API follow the instructions found
-in the file kim-api-vX.X.X/INSTALL.  (Don't forget to download and
-compile any Model Drivers and Models that you want to use.)
-</P>
-<P>Once you have successfully compiled and installed the KIM API, you
-need to make sure the utility kim-api-build-config is on your PATH
-so that the LAMMPS build system can properly work with the KIM API.
-</P>
-<P>The following is an example of how to download, compile, and run
-LAMMPS with the KIM API:
+<P>To download, build, and install the KIM library on your system, see
+the lib/kim/README file.  Once you have done this and built LAMMPS
+with the KIM package installed you can run the example input scripts
+in examples/kim.
 </P>
-<pre>
-mkdir lammps-kim
-cd lammps-kim 
-
-#
-# download lammps and the KIM API
-# 
-
-wget http://lammps.sandia.gov/tars/lammps-DDMMMYY.tar.gz  # replace DDMMMYY as appropriate here and below
-wget http://s3.openkim.org/kim-api/kim-api-vX.X.X.tgz     # replace X.X.X as appropriate here and below
-tar zxvf kim-api-vX.X.X.tgz 
-
-#
-# Get OpenKIM models, setup and compile
-# 
-
-cd kim-api-vX.X.X
-cp Makefile.KIM_Config.example Makefile.KIM_Config
-vi Makefile.KIM_Config  # edit file as appropriate following the instructions given in the INSTALL file
-make add-EAM_Dynamo_Angelo_Moody_NiAlH__MO_418978237058_001
-make
-make install
-make install-set-default-to-vX  # replace X with the KIM API major version number 
-
-#
-# setup and compile lammps
-# 
-
-tar zxvf lammps-DDMMMYY.tar.gz
-cd lammps-DDMMMYY/src
-make yes-kim
-cd STUBS
-make
-cd ../
-make serial 
-
-#
-# run simple example with KIM model
-# 
-
-cd ../../
-vi al-input  # create file with the following content
-#----------------------------------------------------------------------------------------
-variable        x index 1
-variable        y index 1
-variable        z index 1 
-
-variable        xx equal 20*$x
-variable        yy equal 20*$y
-variable        zz equal 20*$z 
-
-units           metal
-atom_style      atomic 
-
-lattice         fcc 4.0500
-region          box block 0.0 ${xx} 0.0 ${yy} 0.0 ${zz}
-create_box      1 box
-create_atoms    1 box 
-
-pair_style      kim KIMvirial EAM_Dynamo_Angelo_Moody_NiAlH__MO_418978237058_001
-pair_coeff      * * Al 
-
-mass            1 26.98
-velocity        all create 200.0 232345 loop geom 
-
-neighbor        0.3 bin
-neigh_modify    delay 0 every 1 check yes 
-
-fix             1 all nve 
-
-run             100
-#---------------------------------------------------------------------------------------- 
-
-./lammps-DDMMYY/src/lmp_serial -in al-input 
-
-</pre>
-
 <HR>
 
 <P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
diff --git a/doc/pair_kim.txt b/doc/pair_kim.txt
index 3ecfce9683..d0eef0b8b2 100644
--- a/doc/pair_kim.txt
+++ b/doc/pair_kim.txt
@@ -71,104 +71,10 @@ case it is also useful to check the kim.log file for additional error
 information.  This file kim.log should be generated in the same
 directory where LAMMPS is running.
 
-:line
-
-Here is information on how to build KIM for use with LAMMPS.
-
-The KIM API is available for download from "this
-site"_https://openkim.org, namely https://openkim.org.  The tarball
-you download is "kim-api-vX.X.X.tgz", which can be unpacked via
-
-tar xvfz kim*tgz :pre
-
-The kim-api-vX.X.X/docs/ directory has further documentation.  In
-order to compile and install the KIM API follow the instructions found
-in the file kim-api-vX.X.X/INSTALL.  (Don't forget to download and
-compile any Model Drivers and Models that you want to use.)
-
-Once you have successfully compiled and installed the KIM API, you
-need to make sure the utility kim-api-build-config is on your PATH
-so that the LAMMPS build system can properly work with the KIM API.
-
-
-The following is an example of how to download, compile, and run
-LAMMPS with the KIM API:
-
-<pre>
-mkdir lammps-kim
-cd lammps-kim :
-
-#
-# download lammps and the KIM API
-# :
-
-wget http://lammps.sandia.gov/tars/lammps-DDMMMYY.tar.gz  # replace DDMMMYY as appropriate here and below
-wget http://s3.openkim.org/kim-api/kim-api-vX.X.X.tgz     # replace X.X.X as appropriate here and below
-tar zxvf kim-api-vX.X.X.tgz :
-
-#
-# Get OpenKIM models, setup and compile
-# :
-
-cd kim-api-vX.X.X
-cp Makefile.KIM_Config.example Makefile.KIM_Config
-vi Makefile.KIM_Config  # edit file as appropriate following the instructions given in the INSTALL file
-make add-EAM_Dynamo_Angelo_Moody_NiAlH__MO_418978237058_001
-make
-make install
-make install-set-default-to-vX  # replace X with the KIM API major version number :
-
-#
-# setup and compile lammps
-# :
-
-tar zxvf lammps-DDMMMYY.tar.gz
-cd lammps-DDMMMYY/src
-make yes-kim
-cd STUBS
-make
-cd ../
-make serial :
-
-#
-# run simple example with KIM model
-# :
-
-cd ../../
-vi al-input  # create file with the following content
-#----------------------------------------------------------------------------------------
-variable        x index 1
-variable        y index 1
-variable        z index 1 :
-
-variable        xx equal 20*$x
-variable        yy equal 20*$y
-variable        zz equal 20*$z :
-
-units           metal
-atom_style      atomic :
-
-lattice         fcc 4.0500
-region          box block 0.0 $\{xx\} 0.0 $\{yy\} 0.0 $\{zz\}
-create_box      1 box
-create_atoms    1 box :
-
-pair_style      kim KIMvirial EAM_Dynamo_Angelo_Moody_NiAlH__MO_418978237058_001
-pair_coeff      * * Al :
-
-mass            1 26.98
-velocity        all create 200.0 232345 loop geom :
-
-neighbor        0.3 bin
-neigh_modify    delay 0 every 1 check yes :
-
-fix             1 all nve :
-
-run             100
-#---------------------------------------------------------------------------------------- :
-
-./lammps-DDMMYY/src/lmp_serial -in al-input :
-</pre>
+To download, build, and install the KIM library on your system, see
+the lib/kim/README file.  Once you have done this and built LAMMPS
+with the KIM package installed you can run the example input scripts
+in examples/kim.
 
 :line
 
-- 
GitLab


From 29f3fe505f6b7a24a76f94fab212e09da44be7f6 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 9 Jan 2015 15:51:25 +0000
Subject: [PATCH 072/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12907
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/KIM/README     | 6 ++++--
 src/VORONOI/README | 2 +-
 2 files changed, 5 insertions(+), 3 deletions(-)

diff --git a/src/KIM/README b/src/KIM/README
index e868ca7981..e058a1437d 100644
--- a/src/KIM/README
+++ b/src/KIM/README
@@ -3,7 +3,7 @@ the Knowledge Base for Interatomic Models (KIM) repository of
 interatomic potentials, so that they can be used by LAMMPS scripts.
 
 Information about the KIM project can be found at https://openkim.org.
-It's PIs are ...
+It's PIs are Ellad Tadmor and Ryan Elliott (U Minn).
 
 Using this package requires the KIM library and its models
 (interatomic potentials) to be downloaded and installed on your
@@ -21,4 +21,6 @@ library you can test it using an input file from the examples dir:
 
 ./lmp_serial < lammps/examples/kim/in.kim.lj
 
-This pair_style was written by ...
+This pair_style was written by Valeriu Smirichinski and Ryan
+S. Elliott (U Minn).
+                         
diff --git a/src/VORONOI/README b/src/VORONOI/README
index ef408d088e..89e3b84671 100644
--- a/src/VORONOI/README
+++ b/src/VORONOI/README
@@ -3,7 +3,7 @@ calculates a Voronoi tesselation of the system.
 
 It uses the Voro++ library, available at http://math.lbl.gov/voro++ to
 compute the tesselation locally on each processor.  Voro++ was
-develped by Chris H. Rycroft while at UC Berkeley / Lawrence Berkeley
+developed by Chris H. Rycroft while at UC Berkeley / Lawrence Berkeley
 Laboratory.
 
 That library can be downloaded and built in lib/voronoi or elsewhere
-- 
GitLab


From ebcccbf9dd500f6e503d8b20e953c6a27ef51210 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 9 Jan 2015 15:52:12 +0000
Subject: [PATCH 073/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12908
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 lib/kim/Makefile.lammps | 25 ++++++++++++++++
 lib/kim/README          | 64 +++++++++++++++++++++++++++++++++++++++++
 2 files changed, 89 insertions(+)
 create mode 100644 lib/kim/Makefile.lammps
 create mode 100644 lib/kim/README

diff --git a/lib/kim/Makefile.lammps b/lib/kim/Makefile.lammps
new file mode 100644
index 0000000000..b9bfac4064
--- /dev/null
+++ b/lib/kim/Makefile.lammps
@@ -0,0 +1,25 @@
+# This file contains the hooks to build and link LAMMPS with the OpenKIM
+# library so that a LAMMPS input script can use a KIM potential, via the
+# pair_style kim command.
+# 
+# You should first download KIM from www.openkim.org.  Then build its
+# library API in KIM_API, with the models (potentials) you want to use.
+# You should then have the files:
+# 
+# openkim-api-vX.X.X/KIM_API/libkim.a
+# openkim-api-vX.X.X/KIM_API/libkim.so
+# 
+# When you build LAMMPS with the KIM package installed, it will use the
+# 3 settings in this file.  They should be set as follows.
+# 
+# kim_SYSINC = a path to the KIM_API directory that contains *.h files
+# kim_SYSLIB = compiler flag to use the KIM library
+# kim_SYSPATH = a path to the KIM library
+
+# -----------------------------------------------------------
+
+# Settings that the LAMMPS build will import when this package is installed
+
+kim_SYSINC  = $(shell kim-api-build-config --includes)
+kim_SYSLIB  = $(shell kim-api-build-config --ldlibs)
+kim_SYSPATH = $(shell kim-api-build-config --ldflags)
diff --git a/lib/kim/README b/lib/kim/README
new file mode 100644
index 0000000000..d3fff6e9ca
--- /dev/null
+++ b/lib/kim/README
@@ -0,0 +1,64 @@
+This directory contains links to the KIM library which is required to
+use the KIM package and its pair_style kim command in a LAMMPS input
+script.
+
+Information about the KIM project can be found at https://openkim.org.
+It's PIs are Ellad Tadmor and Ryan Elliott (U Minn).
+
+To download, build, and install the KIM API on your system, follow
+these steps.  We are working on scripts that will automate this
+process.
+
+The KIM API is available for download from "this
+site"_https://openkim.org, namely https://openkim.org.  The tarball
+you download is "kim-api-vX.X.X.tgz", which can be unpacked in
+this directory or whereever you wish:
+
+tar xvfz kim*tgz
+
+Note that if you unpack and build KIM in this directory, when you
+download a new LAMMPS tarball, the files you have added here will
+be lost.  So you likely want to build it somewhere else.
+
+The kim-api-vX.X.X/docs/ directory has further documentation for the
+KIM API.  In order to compile and install the KIM API follow the
+instructions found in the file kim-api-vX.X.X/INSTALL.  (Don't forget
+to download and compile any Model Drivers and Models that you want to
+use.)
+
+Once you have successfully compiled and installed the KIM API, you
+need to make sure the utility kim-api-build-config is in your PATH
+so that the LAMMPS build system can properly work with the KIM API.
+
+The following are example commands that perform these steps:
+
+# replace X.X.X as appropriate here and below
+wget http://s3.openkim.org/kim-api/kim-api-vX.X.X.tgz     
+tar zxvf kim-api-vX.X.X.tgz
+
+# get OpenKIM models, setup and compile
+cd kim-api-vX.X.X
+cp Makefile.KIM_Config.example Makefile.KIM_Config
+
+# edit this file as appropriate following the instructions given in INSTALL
+vi Makefile.KIM_Config  
+
+make add-EAM_Dynamo_Angelo_Moody_NiAlH__MO_418978237058_001
+make
+make install
+
+# replace X with the KIM API major version number
+make install-set-default-to-vX  
+
+# add example for setting the PATH to include kim-api-build-config ??
+
+When these steps are complete you can build LAMMPS with the KIM
+package installed:
+
+% cd lammps/src
+% make yes-kim
+% make g++ (or whatever target you wish)
+
+Note that the Makefile.lammps file in this directory is required
+to allow the LAMMPS build to find the necessary KIM files.  You
+should not normally need to edit this file.
-- 
GitLab


From 91b6d7f3b3d31ab62e9a653d975a3a699d336c5f Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 9 Jan 2015 15:52:23 +0000
Subject: [PATCH 074/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12909
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 lib/README | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/lib/README b/lib/README
index 83206ee580..8d3ac7dfd5 100644
--- a/lib/README
+++ b/lib/README
@@ -19,7 +19,7 @@ cuda	      NVIDIA GPU routines, USER-CUDA package
                 from Christian Trott (U Tech Ilmenau)
 gpu	      general GPU routines, GPU package
 	        from Mike Brown (ORNL)
-kim           hooks to KIM library, used by KIM package
+kim           hooks to the KIM library, used by KIM package
                 from Ryan Elliott and Ellad Tadmor (U Minn)
 kokkos        Kokkos package for GPU and many-core acceleration
                 from Kokkos development team (Sandia)
@@ -29,9 +29,11 @@ poems	      POEMS rigid-body integration package, POEMS package
                 from Rudranarayan Mukherjee (RPI)
 meam	      modified embedded atom method (MEAM) potential, MEAM package
                 from Greg Wagner (Sandia)
+molfile       hooks to VMD molfile plugins, used by the USER-MOLFILE package
+                from Axel Kohlmeyer (Temple U) and the VMD development team
 qmmm	      quantum mechanics/molecular mechanics coupling interface
                 from Axel Kohlmeyer (Temple U)
 reax          ReaxFF potential, REAX package
 	        from Adri van Duin (Penn State) and Aidan Thompson (Sandia)
-voronoi       hooks to Voro++ library, used by compute voronoi/atom command
+voronoi       hooks to the Voro++ library, used by compute voronoi/atom command
 	        from Daniel Schwen (LANL)
-- 
GitLab


From a2c2ec6d3ae1dbdaba52846ef43bd8a331edaf03 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 9 Jan 2015 15:55:35 +0000
Subject: [PATCH 075/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12910
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-MOLFILE/Install.sh | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/USER-MOLFILE/Install.sh b/src/USER-MOLFILE/Install.sh
index 537cefda06..fd3350a28a 100644
--- a/src/USER-MOLFILE/Install.sh
+++ b/src/USER-MOLFILE/Install.sh
@@ -40,10 +40,10 @@ if (test $1 = 1) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*USER-MOLFILE.*$/d' ../Makefile.package.settings
+    sed -i -e '/^include.*molfile.*$/d' ../Makefile.package.settings
     # multiline form needed for BSD sed on Macs
     sed -i -e '4 i \
-include ..\/USER-MOLFILE\/Makefile.lammps
+include ..\/..\/molfile\/kim\/Makefile.lammps
 ' ../Makefile.package.settings
   fi
 
@@ -54,7 +54,7 @@ elif (test $1 = 0) then
   fi
 
   if (test -e ../Makefile.package.settings) then
-    sed -i -e '/^include.*USER-MOLFILE.*$/d' ../Makefile.package.settings
+    sed -i -e '/^include.*molfile.*$/d' ../Makefile.package.settings
   fi
 
 fi
-- 
GitLab


From 7b29a21ab455ee49a65b6dc9a696e3edbb0f64e5 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 9 Jan 2015 15:55:41 +0000
Subject: [PATCH 076/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12911
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-MOLFILE/Makefile.lammps | 37 --------------------------------
 1 file changed, 37 deletions(-)
 delete mode 100644 src/USER-MOLFILE/Makefile.lammps

diff --git a/src/USER-MOLFILE/Makefile.lammps b/src/USER-MOLFILE/Makefile.lammps
deleted file mode 100644
index 08118991a0..0000000000
--- a/src/USER-MOLFILE/Makefile.lammps
+++ /dev/null
@@ -1,37 +0,0 @@
-# This file contains the hooks to build and link LAMMPS with the VMD
-# molfile plugins described here:
-# 
-# http://www.ks.uiuc.edu/Research/vmd/plugins/molfile
-# 
-# When you build LAMMPS with the USER-MOLFILE package installed, it will
-# use the 3 settings in this file.  They should be set as follows.
-# 
-# The molfile_SYSLIB setting is for a system dynamic loading library
-# that will be used to load the molfile plugins.  It contains functions
-# like dlopen(), dlsym() and so on for dynamic linking of executable
-# code into an executable.  For Linux and most current Unix-like
-# operating systems, the setting of "-ldl" will work.  On some platforms
-# you may need "-ldld".  For compilation on Windows, a different
-# mechanism is used that is part of the Windows programming environment
-# and thus molfile_SYSLIB can be left blank.
-# 
-# The molfile_SYSINC and molfile_SYSPATH variables do not typically need
-# to be set.  If the dl library is not in a place the linker can find
-# it, specify its directory via the molfile_SYSPATH variable, e.g.
-# -Ldir.
-
-# -----------------------------------------------------------
-
-# Settings that the LAMMPS build will import when this package is installed
-
-molfile_SYSINC =
-ifneq ($(LIBOBJDIR),/Obj_mingw32)
-ifneq ($(LIBOBJDIR),/Obj_mingw64)
-ifneq ($(LIBOBJDIR),/Obj_mingw32-mpi)
-ifneq ($(LIBOBJDIR),/Obj_mingw64-mpi)
-molfile_SYSLIB = -ldl
-endif
-endif
-endif
-endif
-molfile_SYSPATH =
-- 
GitLab


From 3b7a7b319eee23e2e6dba8d8d983634a3d133e6e Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 9 Jan 2015 15:58:14 +0000
Subject: [PATCH 077/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12912
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-MOLFILE/README | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/USER-MOLFILE/README b/src/USER-MOLFILE/README
index 0ef6dcdb9b..ec30a14a05 100644
--- a/src/USER-MOLFILE/README
+++ b/src/USER-MOLFILE/README
@@ -17,8 +17,8 @@ To be able to dynamically load and execute the plugins from inside
 LAMMPS, you need to link with a system library containing functions
 like dlopen(), dlsym() and so on for dynamic linking of executable
 code into an executable.  This library is defined by setting the
-molfile_SYSLIB variable in USER-MOLFILE/Makefile.lammps.  For Linux
-and most current unix-like operating systems, this can be kept at the
+molfile_SYSLIB variable in lib/molfile/Makefile.lammps.  For Linux and
+most current unix-like operating systems, this can be kept at the
 default setting of "-ldl" (on some platforms this library is called
 "-ldld").  For compilation on Windows, a slightly different mechanism
 is used that is part of the Windows programming environment and this
-- 
GitLab


From 102cb9e0bf4cda186c035ff04e3589d7be01f1dc Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 9 Jan 2015 16:07:15 +0000
Subject: [PATCH 078/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12913
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 lib/molfile/Makefile.lammps | 37 +++++++++++++++++++++++++++++++++++++
 lib/molfile/README          | 22 ++++++++++++++++++++++
 2 files changed, 59 insertions(+)
 create mode 100644 lib/molfile/Makefile.lammps
 create mode 100644 lib/molfile/README

diff --git a/lib/molfile/Makefile.lammps b/lib/molfile/Makefile.lammps
new file mode 100644
index 0000000000..08118991a0
--- /dev/null
+++ b/lib/molfile/Makefile.lammps
@@ -0,0 +1,37 @@
+# This file contains the hooks to build and link LAMMPS with the VMD
+# molfile plugins described here:
+# 
+# http://www.ks.uiuc.edu/Research/vmd/plugins/molfile
+# 
+# When you build LAMMPS with the USER-MOLFILE package installed, it will
+# use the 3 settings in this file.  They should be set as follows.
+# 
+# The molfile_SYSLIB setting is for a system dynamic loading library
+# that will be used to load the molfile plugins.  It contains functions
+# like dlopen(), dlsym() and so on for dynamic linking of executable
+# code into an executable.  For Linux and most current Unix-like
+# operating systems, the setting of "-ldl" will work.  On some platforms
+# you may need "-ldld".  For compilation on Windows, a different
+# mechanism is used that is part of the Windows programming environment
+# and thus molfile_SYSLIB can be left blank.
+# 
+# The molfile_SYSINC and molfile_SYSPATH variables do not typically need
+# to be set.  If the dl library is not in a place the linker can find
+# it, specify its directory via the molfile_SYSPATH variable, e.g.
+# -Ldir.
+
+# -----------------------------------------------------------
+
+# Settings that the LAMMPS build will import when this package is installed
+
+molfile_SYSINC =
+ifneq ($(LIBOBJDIR),/Obj_mingw32)
+ifneq ($(LIBOBJDIR),/Obj_mingw64)
+ifneq ($(LIBOBJDIR),/Obj_mingw32-mpi)
+ifneq ($(LIBOBJDIR),/Obj_mingw64-mpi)
+molfile_SYSLIB = -ldl
+endif
+endif
+endif
+endif
+molfile_SYSPATH =
diff --git a/lib/molfile/README b/lib/molfile/README
new file mode 100644
index 0000000000..09ea3cc5c6
--- /dev/null
+++ b/lib/molfile/README
@@ -0,0 +1,22 @@
+This directory has a Makefile.lammps file with settings that allows
+LAMMPS to dynamically link to the VMD molfile library.  This is
+required to use the USER-MOLFILE package and its interface to the dump
+and write_dump commands in a LAMMPS input script.
+
+More information about the VMD molfile plugins can be found at
+http://www.ks.uiuc.edu/Research/vmd/plugins/molfile.
+
+More specifically, to be able to dynamically load and execute the
+plugins from inside LAMMPS, you need to link with a system library
+containing functions like dlopen(), dlsym() and so on for dynamic
+linking of executable code into an executable.  This library is
+defined by setting the molfile_SYSLIB variable in the Makefile.lammps
+file in this dir.
+
+For Linux and most current unix-like operating systems, this can be
+kept at the default setting of "-ldl" (on some platforms this library
+is called "-ldld").  For compilation on Windows, a slightly different
+mechanism is used that is part of the Windows programming environment
+and this library is not needed.
+
+See the header of Makefile.lammps for more info.
-- 
GitLab


From 0c8ce317d11d3dcc8b4d3394b64374fe39a7f091 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 9 Jan 2015 16:08:01 +0000
Subject: [PATCH 079/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12914
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/KIM/README          |  3 +--
 src/USER-MOLFILE/README | 21 ++++++++-------------
 2 files changed, 9 insertions(+), 15 deletions(-)

diff --git a/src/KIM/README b/src/KIM/README
index e058a1437d..df0157e3fd 100644
--- a/src/KIM/README
+++ b/src/KIM/README
@@ -1,4 +1,4 @@
-The KIM package adds a pair_style kim command which is a wrapper on
+This package provides a pair_style kim command which is a wrapper on
 the Knowledge Base for Interatomic Models (KIM) repository of
 interatomic potentials, so that they can be used by LAMMPS scripts.
 
@@ -23,4 +23,3 @@ library you can test it using an input file from the examples dir:
 
 This pair_style was written by Valeriu Smirichinski and Ryan
 S. Elliott (U Minn).
-                         
diff --git a/src/USER-MOLFILE/README b/src/USER-MOLFILE/README
index ec30a14a05..f6defed6ae 100644
--- a/src/USER-MOLFILE/README
+++ b/src/USER-MOLFILE/README
@@ -14,15 +14,9 @@ with VMD are usually installed in a directory inside the VMD
 installation tree named "plugins/<VMDARCH>/molfile".
 
 To be able to dynamically load and execute the plugins from inside
-LAMMPS, you need to link with a system library containing functions
-like dlopen(), dlsym() and so on for dynamic linking of executable
-code into an executable.  This library is defined by setting the
-molfile_SYSLIB variable in lib/molfile/Makefile.lammps.  For Linux and
-most current unix-like operating systems, this can be kept at the
-default setting of "-ldl" (on some platforms this library is called
-"-ldld").  For compilation on Windows, a slightly different mechanism
-is used that is part of the Windows programming environment and this
-library is not needed.
+LAMMPS, you need to link with an appropriate system library, which
+is done using the settings in lib/molfile/Makefile.lammps.  See
+that file and the lib/molfile/README file for more details.
 
 NOTE: while the programming interface (API) to the molfile plugins is
 backward compatible (i.e. you can expect to be able to compile this
@@ -31,10 +25,11 @@ package for plugins from newer VMD packages), the binary interface
 molfile plugin header files (vmdplugin.h and molfile_plugin.h) taken
 from the _same_ VMD installation that the (binary) plugin files are
 taken from.  These header files can be found inside the VMD
-installation tree under: "plugins/include".  For your convenience,
-this package ships with a set of header files compatible with VMD 1.9
-and 1.9.1 (the current version in June 2012) and should be compilable
-with VMD versions back to about version 1.8.4
+installation tree under: "plugins/include".
+
+For convenience, this package includes a set of header files that is
+compatible with VMD 1.9 and 1.9.1 (the current version in June 2012)
+and should be compilable with VMD versions back to about version 1.8.4
 
 The person who created this package is Axel Kohlmeyer at Temple U
 (akohlmey at gmail.com).  Contact him directly if you have questions.
-- 
GitLab


From 0bd8255d13452637bfd00ac2c61b94ee3648e317 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 9 Jan 2015 16:11:43 +0000
Subject: [PATCH 080/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12915
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_start.html | 24 +++++++++++++-----------
 doc/Section_start.txt  | 24 +++++++++++++-----------
 2 files changed, 26 insertions(+), 22 deletions(-)

diff --git a/doc/Section_start.html b/doc/Section_start.html
index e42d31acae..be6a564790 100644
--- a/doc/Section_start.html
+++ b/doc/Section_start.html
@@ -814,17 +814,19 @@ libraries needed to use the USER-ATC or USER-AWPMD packages.
 <P>For libraries without provided code, the sub-directory README file has
 information on where to download the library and how to build it,
 e.g. lib/voronoi/README.  The README files also describe how you must
-create soft links, via the "ln" command, in those directories to point
-to where you built or installed the packages.  Some of the
-directories, e.g. lib/voronoi, also have an install.py script which
-can be used to automate the process of downloading/building/installing
-the auxiliary library, and setting the needed soft links.  Type
-"python install.py" for further instructions.
-</P>
-<P>Siimlar to directories with provided code, these directories also have
-Makefile.lammps files which serve the same purpose as described above.
-If the soft links or settings in the lib/package/Makefile.lammps files
-are not correct, the LAMMPS build will typically fail.
+either (a) create soft links, via the "ln" command, in those
+directories to point to where you built or installed the packages,
+or (b) check or edit the Makefile.lammps file in the same directory
+to provide that information.
+</P>
+<P>Some of the sub-directories, e.g. lib/voronoi, also have an install.py
+script which can be used to automate the process of
+downloading/building/installing the auxiliary library, and setting the
+needed soft links.  Type "python install.py" for further instructions.
+</P>
+<P>As with the sub-directories containing library code, if the soft links
+or settings in the lib/package/Makefile.lammps files are not correct,
+the LAMMPS build will typically fail.
 </P>
 <HR>
 
diff --git a/doc/Section_start.txt b/doc/Section_start.txt
index 309f2635e2..974f676053 100644
--- a/doc/Section_start.txt
+++ b/doc/Section_start.txt
@@ -808,17 +808,19 @@ libraries needed to use the USER-ATC or USER-AWPMD packages.
 For libraries without provided code, the sub-directory README file has
 information on where to download the library and how to build it,
 e.g. lib/voronoi/README.  The README files also describe how you must
-create soft links, via the "ln" command, in those directories to point
-to where you built or installed the packages.  Some of the
-directories, e.g. lib/voronoi, also have an install.py script which
-can be used to automate the process of downloading/building/installing
-the auxiliary library, and setting the needed soft links.  Type
-"python install.py" for further instructions.
-
-Siimlar to directories with provided code, these directories also have
-Makefile.lammps files which serve the same purpose as described above.
-If the soft links or settings in the lib/package/Makefile.lammps files
-are not correct, the LAMMPS build will typically fail.
+either (a) create soft links, via the "ln" command, in those
+directories to point to where you built or installed the packages,
+or (b) check or edit the Makefile.lammps file in the same directory
+to provide that information.
+
+Some of the sub-directories, e.g. lib/voronoi, also have an install.py
+script which can be used to automate the process of
+downloading/building/installing the auxiliary library, and setting the
+needed soft links.  Type "python install.py" for further instructions.
+
+As with the sub-directories containing library code, if the soft links
+or settings in the lib/package/Makefile.lammps files are not correct,
+the LAMMPS build will typically fail.
 
 :line
 
-- 
GitLab


From e5ed30891cec6ca4245f042c5924c3b57843ad1e Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 9 Jan 2015 16:14:28 +0000
Subject: [PATCH 081/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12916
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 examples/README | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/examples/README b/examples/README
index 99c49a4476..7e57b414fb 100644
--- a/examples/README
+++ b/examples/README
@@ -105,7 +105,7 @@ scripts.
 
 cd src
 Make.py -j 16 -p none std no-lib no-kokkos reax meam poems reaxc orig \
-  lib-all mpi
+  -a lib-all mpi
 
 Here is how you might run and visualize one of the sample problems:
 
-- 
GitLab


From db1cdb53f5e6497abeed33c1b1742392deace5f3 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 9 Jan 2015 16:16:10 +0000
Subject: [PATCH 082/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12917
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 bench/FERMI/README | 28 ++++++++++++++--------------
 1 file changed, 14 insertions(+), 14 deletions(-)

diff --git a/bench/FERMI/README b/bench/FERMI/README
index b81356dee8..f8772483d1 100644
--- a/bench/FERMI/README
+++ b/bench/FERMI/README
@@ -19,33 +19,33 @@ directories for instructions on how to build the packages with
 different precisions.  The GPU and USER-CUDA sub-sections of the
 doc/Section_accelerate.html file also describes this process.
 
-Make.py -d ~/lammps -j 16 -p #all orig -m linux -o cpu exe
-Make.py -d ~/lammps -j 16 -p #all opt orig -m linux -o opt exe
-Make.py -d ~/lammps -j 16 -p #all omp orig -m linux -o omp exe
+Make.py -d ~/lammps -j 16 -p #all orig -m linux -o cpu -a exe
+Make.py -d ~/lammps -j 16 -p #all opt orig -m linux -o opt -a exe
+Make.py -d ~/lammps -j 16 -p #all omp orig -m linux -o omp -a exe
 Make.py -d ~/lammps -j 16 -p #all gpu orig -m linux \
-        -gpu mode=double arch=20 -o gpu_double libs exe
+        -gpu mode=double arch=20 -o gpu_double -a libs exe
 Make.py -d ~/lammps -j 16 -p #all gpu orig -m linux \
-        -gpu mode=mixed arch=20 -o gpu_mixed libs exe
+        -gpu mode=mixed arch=20 -o gpu_mixed -a libs exe
 Make.py -d ~/lammps -j 16 -p #all gpu orig -m linux \
-        -gpu mode=single arch=20 -o gpu_single libs exe
+        -gpu mode=single arch=20 -o gpu_single -a libs exe
 Make.py -d ~/lammps -j 16 -p #all cuda orig -m linux \
-        -cuda mode=double arch=20 -o cuda_double libs exe
+        -cuda mode=double arch=20 -o cuda_double -a libs exe
 Make.py -d ~/lammps -j 16 -p #all cuda orig -m linux \
-        -cuda mode=mixed arch=20 -o cuda_mixed libs exe
+        -cuda mode=mixed arch=20 -o cuda_mixed -a libs exe
 Make.py -d ~/lammps -j 16 -p #all cuda orig -m linux \
-        -cuda mode=single arch=20 -o cuda_single libs exe
-Make.py -d ~/lammps -j 16 -p #all intel orig -m linux -o intel_cpu exe
-Make.py -d ~/lammps -j 16 -p #all kokkos orig -m linux -o kokkos_omp exe
+        -cuda mode=single arch=20 -o cuda_single -a libs exe
+Make.py -d ~/lammps -j 16 -p #all intel orig -m linux -o intel_cpu -a exe
+Make.py -d ~/lammps -j 16 -p #all kokkos orig -m linux -o kokkos_omp -a exe
 Make.py -d ~/lammps -j 16 -p #all kokkos orig -kokkos cuda arch=20 \
-        -m cuda -o kokkos_cuda exe
+        -m cuda -o kokkos_cuda -a exe
 
 Make.py -d ~/lammps -j 16 -p #all opt omp gpu cuda intel kokkos orig \
         -gpu mode=double arch=20 -cuda mode=double arch=20 -m linux \
-        -o all libs exe
+        -o all -a libs exe
 
 Make.py -d ~/lammps -j 16 -p #all opt omp gpu cuda intel kokkos orig \
         -kokkos cuda arch=20 -gpu mode=double arch=20 \
-        -cuda mode=double arch=20 -m cuda -o all_cuda libs exe
+        -cuda mode=double arch=20 -m cuda -o all_cuda -a libs exe
 
 ------------------------------------------------------------------------
 
-- 
GitLab


From 1c7c0f780e670ecbe7eb1f6731143556d275451d Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 9 Jan 2015 16:48:56 +0000
Subject: [PATCH 083/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12919
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/Make.py | 41 ++++++++++++++++++++++++++++++++++++++---
 1 file changed, 38 insertions(+), 3 deletions(-)

diff --git a/src/Make.py b/src/Make.py
index db99019ca8..70aac7c556 100755
--- a/src/Make.py
+++ b/src/Make.py
@@ -2,7 +2,7 @@
 
 # Make.py tool for managing packages and their auxiliary libs,
 #   auto-editing machine Makefiles, and building LAMMPS
-# Sytax: Make.py -h (for help)
+# Syntax: Make.py -h (for help)
 # Notes: needs python 2.7 (not Python 3)
 
 import sys,os,commands,re,copy
@@ -20,7 +20,7 @@ abbrevs = "adhjmoprsv"
 switchclasses = ("actions","dir","help","jmake","makefile",
                  "output","packages","redo","settings","verbose")
 libclasses = ("atc","awpmd","colvars","cuda","gpu",
-              "meam","poems","qmmm","reax")
+              "meam","poems","qmmm","reax","voronoi")
 buildclasses = ("intel","kokkos")
 makeclasses = ("cc","mpi","fft","jpg","png")
 
@@ -596,7 +596,7 @@ Syntax: Make.py switch args ...
     -p (packages), -r (redo), -s (settings), -v (verbose)
   switches for libs:
     -atc, -awpmd, -colvars, -cuda
-    -gpu, -meam, -poems, -qmmm, -reax
+    -gpu, -meam, -poems, -qmmm, -reax, -voronoi
   switches for build and makefile options:
     -intel, -kokkos, -cc, -mpi, -fft, -jpg, -png
 """
@@ -1392,6 +1392,41 @@ class REAX:
       error("Unsuccessful build of lib/reax library")
     else: print "Created lib/reax library"
 
+# VORONOI lib
+
+class VORONOI:
+  def __init__(self,list):
+    if list == None: self.inlist = None
+    else: self.inlist = list[:]
+    self.install = ""
+    
+  def help(self):
+    return """
+-voronoi install="-d dir -v version -g -b -i installdir -l incdir libdir"
+  arg is optional, only needed if want to run install.py script
+  install = args to use with lib/voronoi/install.py script
+    must enclose in quotes since install.py args have switches
+    install.py can download, build, install, setup links to the Voro++ library
+    see lib/voronoi/README for details on Voro++ and using install.py
+"""
+
+  def check(self):
+    if self.inlist != None and len(self.inlist) == 0:
+      error("-voronoi args are invalid")
+    for one in self.inlist:
+      words = one.split('=')
+      if len(words) != 2: error("-voronoi args are invalid")
+      if words[0] == "install": self.install = words[1]
+      else: error("-voronoi args are invalid")
+
+  def build(self):
+    if not self.install: return
+    libdir = dir.lib + "/voronoi"
+    cmd = "cd %s; python install.py %s" % (libdir,self.install)
+    txt = commands.getoutput(cmd)
+    if verbose: print txt
+    print "Created lib/voronoi library"
+
 # ----------------------------------------------------------------
 # build classes for intel, kokkos build options
 # ----------------------------------------------------------------
-- 
GitLab


From 88363415b7ce5c9d0a5ae6a08373c9e38f1892d4 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 9 Jan 2015 16:54:12 +0000
Subject: [PATCH 084/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12920
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/Make.py | 8 +++++---
 1 file changed, 5 insertions(+), 3 deletions(-)

diff --git a/src/Make.py b/src/Make.py
index 70aac7c556..2c8e479ac8 100755
--- a/src/Make.py
+++ b/src/Make.py
@@ -2057,9 +2057,11 @@ while 1:
 
   # write current Make.py command to src/Make.py.last
 
-  argstr = switch2str(switches,switch_order)
-  open("%s/Make.py.last" % dir.src,'w').write(argstr + '\n')
-
+  fp = open("%s/Make.py.last" % dir.src,'w')
+  print >>fp,"# last invoked Make.py command"
+  print >>fp,switch2str(switches,switch_order)
+  fp.close()
+  
   # if not redoflag, done
 
   if not redoflag: break
-- 
GitLab


From e6a53b3f3b6fed6b56e1398fa17e5148cff6ec2b Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 9 Jan 2015 16:57:08 +0000
Subject: [PATCH 085/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12921
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/RIGID/fix_rigid.cpp           | 29 ++++++++---
 src/RIGID/fix_rigid_nh.cpp        | 28 ++++++----
 src/RIGID/fix_rigid_nh_small.cpp  | 16 ++++--
 src/USER-OMP/fix_rigid_nh_omp.cpp | 86 +++++++++++++------------------
 4 files changed, 89 insertions(+), 70 deletions(-)

diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp
index d1ce77a299..be52e9fcb8 100644
--- a/src/RIGID/fix_rigid.cpp
+++ b/src/RIGID/fix_rigid.cpp
@@ -336,7 +336,8 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
 
     } else if (strcmp(arg[iarg],"langevin") == 0) {
       if (iarg+5 > narg) error->all(FLERR,"Illegal fix rigid command");
-      if (strcmp(style,"rigid") != 0 && strcmp(style,"rigid/nve") != 0)
+      if (strcmp(style,"rigid") != 0 && strcmp(style,"rigid/nve") != 0 && 
+          strcmp(style,"rigid/omp") != 0 && strcmp(style,"rigid/nve/omp") != 0)
         error->all(FLERR,"Illegal fix rigid command");
       langflag = 1;
       t_start = force->numeric(FLERR,arg[iarg+1]);
@@ -350,7 +351,8 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
 
     } else if (strcmp(arg[iarg],"temp") == 0) {
       if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid command");
-      if (strcmp(style,"rigid/nvt") != 0 && strcmp(style,"rigid/npt") != 0)
+      if (strcmp(style,"rigid/nvt") != 0 && strcmp(style,"rigid/npt") != 0 &&
+          strcmp(style,"rigid/nvt/omp") != 0 && strcmp(style,"rigid/npt/omp") != 0)
         error->all(FLERR,"Illegal fix rigid command");
       tstat_flag = 1;
       t_start = force->numeric(FLERR,arg[iarg+1]);
@@ -360,7 +362,8 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
 
     } else if (strcmp(arg[iarg],"iso") == 0) {
       if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid command");
-      if (strcmp(style,"rigid/npt") != 0 && strcmp(style,"rigid/nph") != 0)
+      if (strcmp(style,"rigid/npt") != 0 && strcmp(style,"rigid/nph") != 0 &&
+          strcmp(style,"rigid/npt/omp") != 0 && strcmp(style,"rigid/nph/omp") != 0)
 	      error->all(FLERR,"Illegal fix rigid command");
       pcouple = XYZ;
       p_start[0] = p_start[1] = p_start[2] = force->numeric(FLERR,arg[iarg+1]);
@@ -376,7 +379,8 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
 
     } else if (strcmp(arg[iarg],"aniso") == 0) {
       if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid command");
-      if (strcmp(style,"rigid/npt") != 0 && strcmp(style,"rigid/nph") != 0)
+      if (strcmp(style,"rigid/npt") != 0 && strcmp(style,"rigid/nph") != 0 &&
+          strcmp(style,"rigid/npt/omp") != 0 && strcmp(style,"rigid/nph/omp") != 0)
 	      error->all(FLERR,"Illegal fix rigid command");
       p_start[0] = p_start[1] = p_start[2] = force->numeric(FLERR,arg[iarg+1]);
       p_stop[0] = p_stop[1] = p_stop[2] = force->numeric(FLERR,arg[iarg+2]);
@@ -391,6 +395,9 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
 
     } else if (strcmp(arg[iarg],"x") == 0) {
       if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid command");
+      if (strcmp(style,"rigid/npt") != 0 && strcmp(style,"rigid/nph") != 0 &&
+          strcmp(style,"rigid/npt/omp") != 0 && strcmp(style,"rigid/nph/omp") != 0)
+	      error->all(FLERR,"Illegal fix rigid command");
       p_start[0] = force->numeric(FLERR,arg[iarg+1]);
       p_stop[0] = force->numeric(FLERR,arg[iarg+2]);
       p_period[0] = force->numeric(FLERR,arg[iarg+3]);
@@ -399,6 +406,9 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
 
     } else if (strcmp(arg[iarg],"y") == 0) {
       if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid command");
+      if (strcmp(style,"rigid/npt") != 0 && strcmp(style,"rigid/nph") != 0 &&
+          strcmp(style,"rigid/npt/omp") != 0 && strcmp(style,"rigid/nph/omp") != 0)
+	      error->all(FLERR,"Illegal fix rigid command");
       p_start[1] = force->numeric(FLERR,arg[iarg+1]);
       p_stop[1] = force->numeric(FLERR,arg[iarg+2]);
       p_period[1] = force->numeric(FLERR,arg[iarg+3]);
@@ -407,6 +417,9 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
 
     } else if (strcmp(arg[iarg],"z") == 0) {
       if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid command");
+      if (strcmp(style,"rigid/npt") != 0 && strcmp(style,"rigid/nph") != 0 &&
+          strcmp(style,"rigid/npt/omp") != 0 && strcmp(style,"rigid/nph/omp") != 0)
+	      error->all(FLERR,"Illegal fix rigid command");
       p_start[2] = force->numeric(FLERR,arg[iarg+1]);
       p_stop[2] = force->numeric(FLERR,arg[iarg+2]);
       p_period[2] = force->numeric(FLERR,arg[iarg+3]);
@@ -425,7 +438,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
 
     } else if (strcmp(arg[iarg],"dilate") == 0) {
       if (iarg+2 > narg) 
-        error->all(FLERR,"Illegal fix rigid nvt/npt/nph command");
+        error->all(FLERR,"Illegal fix rigid npt/nph command");
       if (strcmp(arg[iarg+1],"all") == 0) allremap = 1;
       else {
         allremap = 0;
@@ -442,7 +455,8 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
 
     } else if (strcmp(arg[iarg],"tparam") == 0) {
       if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid command");
-      if (strcmp(style,"rigid/nvt") != 0 && strcmp(style,"rigid/npt") != 0)
+      if (strcmp(style,"rigid/nvt") != 0 && strcmp(style,"rigid/npt") != 0 && 
+          strcmp(style,"rigid/nvt/omp") != 0 && strcmp(style,"rigid/npt/omp") != 0)
         error->all(FLERR,"Illegal fix rigid command");
       t_chain = force->inumeric(FLERR,arg[iarg+1]);
       t_iter = force->inumeric(FLERR,arg[iarg+2]);
@@ -451,7 +465,8 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
 
     } else if (strcmp(arg[iarg],"pchain") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix rigid command");
-      if (strcmp(style,"rigid/npt") != 0 && strcmp(style,"rigid/nph") != 0)
+      if (strcmp(style,"rigid/npt") != 0 && strcmp(style,"rigid/nph") != 0 && 
+          strcmp(style,"rigid/npt/omp") != 0 && strcmp(style,"rigid/nph/omp") != 0)
         error->all(FLERR,"Illegal fix rigid command");
       p_chain = force->inumeric(FLERR,arg[iarg+1]);
       iarg += 2;
diff --git a/src/RIGID/fix_rigid_nh.cpp b/src/RIGID/fix_rigid_nh.cpp
index 64cd9a09c7..3e60453058 100644
--- a/src/RIGID/fix_rigid_nh.cpp
+++ b/src/RIGID/fix_rigid_nh.cpp
@@ -38,7 +38,6 @@
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
-using namespace MathExtra;
 
 enum{NONE,XYZ,XY,YZ,XZ};     // same as in FixRigid
 enum{ISO,ANISO,TRICLINIC};   // same as in FixRigid
@@ -355,11 +354,13 @@ void FixRigidNH::setup(int vflag)
   // trigger virial computation on next timestep
     
   if (pstat_flag) { 
-    compute_press_target();
-    
-    temperature->compute_scalar();
-    if (pstyle == ISO) pressure->compute_scalar();
-    else pressure->compute_vector();
+    if (pstyle == ISO) {
+      temperature->compute_scalar();
+      pressure->compute_scalar();
+    } else {
+      temperature->compute_vector();
+      pressure->compute_vector();
+    }
     couple();
     pressure->addstep(update->ntimestep+1);
   }
@@ -408,6 +409,11 @@ void FixRigidNH::setup(int vflag)
       wdti4[i] = wdti1[i] / 4.0;
     }
   }
+
+  if (pstat_flag) { 
+    compute_press_target();
+    nh_epsilon_dot();
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -507,11 +513,11 @@ void FixRigidNH::initial_integrate(int vflag)
     
     // step 1.4 to 1.13 - use no_squish rotate to update p and q
   
-    no_squish_rotate(3,conjqm[ibody],quat[ibody],inertia[ibody],dtq);
-    no_squish_rotate(2,conjqm[ibody],quat[ibody],inertia[ibody],dtq);
-    no_squish_rotate(1,conjqm[ibody],quat[ibody],inertia[ibody],dtv);
-    no_squish_rotate(2,conjqm[ibody],quat[ibody],inertia[ibody],dtq);
-    no_squish_rotate(3,conjqm[ibody],quat[ibody],inertia[ibody],dtq);
+    MathExtra::no_squish_rotate(3,conjqm[ibody],quat[ibody],inertia[ibody],dtq);
+    MathExtra::no_squish_rotate(2,conjqm[ibody],quat[ibody],inertia[ibody],dtq);
+    MathExtra::no_squish_rotate(1,conjqm[ibody],quat[ibody],inertia[ibody],dtv);
+    MathExtra::no_squish_rotate(2,conjqm[ibody],quat[ibody],inertia[ibody],dtq);
+    MathExtra::no_squish_rotate(3,conjqm[ibody],quat[ibody],inertia[ibody],dtq);
   
     // update exyz_space
     // transform p back to angmom
diff --git a/src/RIGID/fix_rigid_nh_small.cpp b/src/RIGID/fix_rigid_nh_small.cpp
index de9b5a881c..7496755881 100644
--- a/src/RIGID/fix_rigid_nh_small.cpp
+++ b/src/RIGID/fix_rigid_nh_small.cpp
@@ -383,9 +383,14 @@ void FixRigidNHSmall::setup(int vflag)
   if (pstat_flag) { 
     compute_press_target();
     
-    temperature->compute_scalar();
-    if (pstyle == ISO) pressure->compute_scalar();
-    else pressure->compute_vector();
+    if (pstyle == ISO) {
+      temperature->compute_scalar();
+      pressure->compute_scalar();
+    } else {
+      temperature->compute_vector();
+      pressure->compute_vector();
+    }
+
     couple();
     pressure->addstep(update->ntimestep+1);
   }
@@ -434,6 +439,11 @@ void FixRigidNHSmall::setup(int vflag)
       wdti4[i] = wdti1[i] / 4.0;
     }
   }
+
+  if (pstat_flag) { 
+    compute_press_target();
+    nh_epsilon_dot();
+  }
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/USER-OMP/fix_rigid_nh_omp.cpp b/src/USER-OMP/fix_rigid_nh_omp.cpp
index 38c09064f2..9a86e2de4d 100644
--- a/src/USER-OMP/fix_rigid_nh_omp.cpp
+++ b/src/USER-OMP/fix_rigid_nh_omp.cpp
@@ -41,7 +41,6 @@
 using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace MathConst;
-using namespace MathExtra;
 
 enum{SINGLE,MOLECULE,GROUP};	// same as in FixRigid
 enum{ISO,ANISO,TRICLINIC};	// same as in FixRigid
@@ -59,35 +58,6 @@ void FixRigidNHOMP::initial_integrate(int vflag)
 {
   double scale_r,scale_t[3],scale_v[3];
   
-  // compute target temperature
-  // update thermostat chains coupled to particles
-  
-  if (tstat_flag) {
-    compute_temp_target();
-    nhc_temp_integrate();
-  }
-
-  // compute target pressure
-  // update epsilon dot
-  // update thermostat coupled to barostat
-  
-  if (pstat_flag) {
-    nhc_press_integrate();
-    
-    if (pstyle == ISO) {
-      temperature->compute_scalar();
-      pressure->compute_scalar();
-    } else {
-      temperature->compute_vector();
-      pressure->compute_vector();
-    }
-    couple();
-    pressure->addstep(update->ntimestep+1);
-  
-    compute_press_target();
-    nh_epsilon_dot();
-  }  
-  
   // compute scale variables
 
   scale_t[0] = scale_t[1] = scale_t[2] = 1.0;
@@ -181,11 +151,11 @@ void FixRigidNHOMP::initial_integrate(int vflag)
     
     // step 1.4 to 1.13 - use no_squish rotate to update p and q
   
-    no_squish_rotate(3,conjqm[ibody],quat[ibody],inertia[ibody],dtq);
-    no_squish_rotate(2,conjqm[ibody],quat[ibody],inertia[ibody],dtq);
-    no_squish_rotate(1,conjqm[ibody],quat[ibody],inertia[ibody],dtv);
-    no_squish_rotate(2,conjqm[ibody],quat[ibody],inertia[ibody],dtq);
-    no_squish_rotate(3,conjqm[ibody],quat[ibody],inertia[ibody],dtq);
+    MathExtra::no_squish_rotate(3,conjqm[ibody],quat[ibody],inertia[ibody],dtq);
+    MathExtra::no_squish_rotate(2,conjqm[ibody],quat[ibody],inertia[ibody],dtq);
+    MathExtra::no_squish_rotate(1,conjqm[ibody],quat[ibody],inertia[ibody],dtv);
+    MathExtra::no_squish_rotate(2,conjqm[ibody],quat[ibody],inertia[ibody],dtq);
+    MathExtra::no_squish_rotate(3,conjqm[ibody],quat[ibody],inertia[ibody],dtq);
   
     // update exyz_space
     // transform p back to angmom
@@ -215,6 +185,22 @@ void FixRigidNHOMP::initial_integrate(int vflag)
     akin_r = akr;
   }
 
+  // compute target temperature
+  // update thermostat chains using akin_t and akin_r
+  // refer to update_nhcp() in Kamberaj et al.
+
+  if (tstat_flag) {
+    compute_temp_target();
+    nhc_temp_integrate();
+  }
+    
+  // update thermostat chains coupled with barostat
+  // refer to update_nhcb() in Kamberaj et al.
+
+  if (pstat_flag) {
+    nhc_press_integrate();
+  }
+
   // virial setup before call to set_xv
 
   if (vflag) v_setup(vflag);
@@ -506,25 +492,27 @@ void FixRigidNHOMP::final_integrate()
   else
     set_v_thr<0,0>();
   
-  // compute temperature and pressure tensor
-  // couple to compute current pressure components
-  // trigger virial computation on next timestep
-  
+  // compute current temperature
   if (tcomputeflag) t_current = temperature->compute_scalar();
+
+  // compute current and target pressures
+  // update epsilon dot using akin_t and akin_r
+  
   if (pstat_flag) {
-    if (pstyle == ISO) pressure->compute_scalar();
-    else pressure->compute_vector();
+    if (pstyle == ISO) {
+      temperature->compute_scalar();
+      pressure->compute_scalar();
+    } else {
+      temperature->compute_vector();
+      pressure->compute_vector();
+    }
     couple();
     pressure->addstep(update->ntimestep+1);
-  }
 
-  if (pstat_flag) nh_epsilon_dot();  
-  
-  // update eta_dot_t and eta_dot_r
-  // update eta_dot_b
-      
-  if (tstat_flag) nhc_temp_integrate();
-  if (pstat_flag) nhc_press_integrate();  
+    compute_press_target();
+
+    nh_epsilon_dot();
+  }
 }
 
 /* ---------------------------------------------------------------------- */
-- 
GitLab


From b92650b918059ab6323ff24920c336e85fde55a6 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 9 Jan 2015 16:58:58 +0000
Subject: [PATCH 086/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12922
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
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diff --git a/tools/moltemplate/LICENSE.TXT b/tools/moltemplate/LICENSE.TXT
deleted file mode 100644
index 73eec32380..0000000000
--- a/tools/moltemplate/LICENSE.TXT
+++ /dev/null
@@ -1,28 +0,0 @@
-
-Author: Andrew Jewett, Shea Group, http://www.chem.ucsb.edu/~sheagroup/
-Copyright (c) 2014, Regents of the University of California
-All rights reserved.
-Redistribution and use in source and binary forms, with or without 
-modification, are permitted provided that the following conditions are met:
-
-  * Redistributions of source code must retain the above copyright notice, 
-    this list of conditions and the following disclaimer.
-  * Redistributions in binary form must reproduce the above copyright notice, 
-    this list of conditions and the following disclaimer in the documentation 
-    and/or other materials provided with the distribution.
-  * Neither the name of the University of California, Santa Barbara nor the 
-    names of its contributors may be used to endorse or promote products 
-    derived from this software without specific prior written permission.
-
-THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" 
-AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE 
-IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE 
-ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE 
-LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR 
-CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF 
-SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS 
-INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN 
-CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) 
-ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF 
-THE POSSIBILITY OF SUCH DAMAGE.
-
diff --git a/tools/moltemplate/README.TXT b/tools/moltemplate/README.TXT
deleted file mode 100644
index 773464d01b..0000000000
--- a/tools/moltemplate/README.TXT
+++ /dev/null
@@ -1,61 +0,0 @@
-   --  Description:  --
-
-Moltemplate is a cross-platform text-based molecule builder for LAMMPS. 
-
-   --  Typical usage:  --
-
-moltemplate.sh [-atomstyle style] [-pdb/-xyz coord_file] [-vmd]  system.lt
-
-   --  Web page:  --
-
-Documentation, examples, and supporting code can be downloaded at:
-
-    http://www.moltemplate.org
-The most up-to-date version of moltemplate can be downloaded here.
-(After download, you can unpack the archive using:
-    tar xzf moltemplate_2012-3-31.tar.gz
-The date will vary from version to version.)
-
-----------------------------------------------------
-----------  INSTALLATION INSTRUCTIONS:  ------------
-----------------------------------------------------
-
-This directory should contain two folders:
-    src/       <-- location of all python and bash scripts
-    common/    <-- location of shared force fields and molecules 
-
-The ``moltemplate.sh'' script and the python scripts that it invokes are 
-located in the ``src/'' subdirectory.  You should update your PATH environment 
-variable to include this directory.  
-
-If you do not know what a PATH environment variable is, read:
-    http://www.linfo.org/path_env_var.html
-(I receive this question often.)
-
-It is also a good idea to set your MOLTEMPLATE_PATH environment variable to 
-point to the ``common/'' subdirectory.
-(Force fields and commonly used molecules will eventually be located here.)
-
-   --  Installation example ---
-
-Suppose the directory with this README.TXT file is located at ~/moltemplate.
-
-If you use the bash shell, typically you would edit your 
-~/.profile, ~/.bash_profile or ~/.bashrc files to contain the following lines:
-    export PATH="$PATH:$HOME/moltemplate/src"
-    export MOLTEMPLATE_PATH="$HOME/moltemplate/common"
-If you use the tcsh shell, typically you would edit your 
-~/.login, ~/.cshrc, or ~/.tcshrc files to contain the following lines:
-    setenv PATH "$PATH:$HOME/moltemplate/src"
-    setenv MOLTEMPLATE_PATH "$HOME/moltemplate/common"
-
-   --  Requirements:  --
-
-Moltemplate requires the Bourne-shell, and a recent version of python 
-(2.7, 3.0 or higher), and can run on OS X, linux, or windows (if a 
-suitable shell environment has been installed).
-
-   --  License:  --
-
-Moltemplate is available under the terms of the open-source 3-clause BSD 
-license.  (See LICENSE.TXT.)
diff --git a/tools/moltemplate/common/amber/README.TXT b/tools/moltemplate/common/amber/README.TXT
deleted file mode 100644
index 20b4d7ed2d..0000000000
--- a/tools/moltemplate/common/amber/README.TXT
+++ /dev/null
@@ -1,74 +0,0 @@
-This directory contains scripts used for converting AMBER parameter files
-into moltemplate (.LT) format.  When a newer version of the AMBER parameters
-is eventually published, you can use these scripts to convert the new files
-again.  (Some tinkering may be necessary.)
-
-The main bash script is a wrapper which simply splits up the parameter (".dat")
-file into fragments which (it thinks) correspond to the mass, pair, bond,
-angle, dihedral, and improper section of the original .dat file.
-(However sometimes it gets this wrong and you have to split it up manually!)
-
-Then this bash script invokes the relevant python script to convert 
-each section into .LT format:
-amberparm_to_mass.py
-amberparm_to_pair.py
-amberparm_to_bond.py
-amberparm_to_angle.py
-amberparm_to_dihedral.py
-amberparm_to_improper.py
-In case this goes wrong, you may have to run these scripts manaully.
-
-
-Find out how to run this bash script by invoking it without any arguments:
-
-./amberparm2lt.sh
-
------------- IMPORTANT ------------
-
-BEFORE YOU RUN THIS SCRIPT, BE SURE TO CHANGE THE ORDER OF THE IMPROPER DIHEDRAL
-PARAMETERS SO THAT THE "SPECIFIC" IMPROPER DIHEDRALS APPEAR LAST, AND THE
-"GENERIC" IMPROPER DIHEDRALS APPEAR FIRST.
-
-For example replace these two lines: 
-
-X -o -c -o          1.1          180.          2.           JCC,7,(1986),230
-X -X -c -o          10.5         180.          2.           JCC,7,(1986),230
-
-with these two lines:
-
-X -X -c -o          10.5         180.          2.           JCC,7,(1986),230
-X -o -c -o          1.1          180.          2.           JCC,7,(1986),230
-
-Why:
-This is the order that moltemplate expects: generic first. specific last.
-So far only the improper dihedral parameters in the gaff.dat file seem
-to violate this order.  The bonds, angles and dihedrals seem to obey this,
-but check to make sure.
-
-
-There is a discussion of these parameters here:
-http://structbio.vanderbilt.edu/archives/amber-archive/2005/3444.php
-
-excerpt:
-
-> > In the parm99 file (for example), sometimes the wild-card is used, as it
-> > is done in the following example:
-> >
-> > X -X -C -O 10.5 180. 2. JCC,7,(1986),230
-> >
-> > The first example is the specific case while the second one is the generic
-> > case. In page # 257 of the AMBER Manual, it is talking about Dihedral
-> > Angle, and how these dihedral parameters are used to calculate the
-> > energies. I am wondering what the difference between generic and specific
-> > case is for improper torsions.
->
-> "specific" torsions are search for first, and used if a match is found. If
-> no match is found, then a search is made to see if a "generic" (aka wild-card)
-> torsion with match. 
-> ...good luck...dac 
-
-Good luck
-
--Andrew
-2014-4-19
-
diff --git a/tools/moltemplate/common/amber/amberparm2lt.sh b/tools/moltemplate/common/amber/amberparm2lt.sh
deleted file mode 100755
index 7ef489d5f0..0000000000
--- a/tools/moltemplate/common/amber/amberparm2lt.sh
+++ /dev/null
@@ -1,203 +0,0 @@
-#!/bin/sh
-
-SYNTAX_MSG=$(cat <<EOF
-Typical Usage:
-
-amberparm2lt.sh gaff.dat GAFF > gaff.lt
-
-  You can also try:
-amberparm2lt.sh parm94.dat "AMBERFF94 inherits GAFF" > amberff94.lt
-  (However, this later usage may not work.
-  You may need to manually split the .dat file and run these scripts instead:
-  amberparm_pair_to_lt.py, amberparm_bond_to_lt.py, amberparm_angle_to_lt.py...)
-  Be sure that all of these .py files are in your PATH as well.)
-
-EOF
-)
-
-if [ "$#" != "2" ]; then
-    echo "${SYNTAX_MSG}" >&2
-    echo "" >&2
-    echo "Error: This script requires two arguments," >&2
-    echo "       1) the name of the amber parm file to be converted (eg \"gaff.dat\")" >&2
-    echo "       2) the name of the moltemplate object to be created (eg \"GAFF\")" >&2
-    echo "          (This may include the \"inherits\" keyword and parent classes.)" >&2
-    exit 1
-fi
-
-MOLTEMPLATE_USAGE_MSG=$(cat <<EOF
-#    Background information and usage explanation:
-# This file contanis a list of atom types and rules for generating bonded
-# interactions between these atoms (hopefully) according to AMBER conventions.
-# By using the atom types shown below in your own molecules, bonds and angular 
-# interactions will be automatically generated.
-# AMBER (GAFF) force-field parameters will also be assigned to each angle
-# interaction (according to these atom types).
-# One way to apply the GAFF force field to a particular type of molecule, is
-# to use the "inherits" keyword when you define that molecule.  For example:
-# import("gaff.lt")
-# MoleculeType inherits GAFF {
-#   write_once("Data Atoms") {
-#     \$atom:C1 \$mol:... @atom:cx 0.0 4.183 3.194 13.285
-#     \$atom:C2 \$mol:... @atom:cx 0.0 4.291 4.618 13.382
-#        :       :         :
-#   }
-# }
-#(See "Inheritance" and "short names vs. full names" in the moltemplate manual.)
-EOF
-)
-# (Note that the full name of the atom type in this example is "@atom:/GAFF/cx"
-#  You can always refer to atom types this way as well.  Using "inherits GAFF"
-#  allows you to use more conventient "@atom:cx" shorthand notation instead.)
-
-echo "####################################################################"
-echo "# To use this, LAMMPS currently must be compiled with the USER-MISC package."
-echo "# (Type \"make yes-user-misc\" into the shell before compiling LAMMPS.)"
-echo "####################################################################"
-echo "#    This moltemplate (LT) file was generated automatically using"
-echo "# amberparm2lt.sh $1 $2"
-echo "####################################################################"
-echo "$MOLTEMPLATE_USAGE_MSG"
-echo "####################################################################"
-echo "#    Moltemplate can not assign atom charge.  You must assign atomic"
-echo "# charges yourself.  (Moltemplate is only a simple text manipulation tool.)"
-echo "####################################################################"
-echo ""
-echo ""
-
-
-if ! which ./amberparm_mass_to_lt.py > /dev/null; then
-    echo "\nError: \"amberparm_mass_to_lt.py\" not found.\n" >&2
-    echo "       (Try running this script from the directory containing amberparm2lt.sh)" >&2
-    exit 2
-fi
-if ! which ./amberparm_pair_to_lt.py > /dev/null; then
-    echo "\nError: \"amberparm_pair_to_lt.py\" not found.\n" >&2
-    echo "       (Try running this script from the directory containing amberparm2lt.sh)" >&2
-    exit 2
-fi
-if ! which ./amberparm_bond_to_lt.py > /dev/null; then
-    echo "\nError: \"amberparm_bond_to_lt.py\" not found.\n" >&2
-    echo "       (Try running this script from the directory containing amberparm2lt.sh)" >&2
-    exit 2
-fi
-if ! which ./amberparm_angle_to_lt.py > /dev/null; then
-    echo "\nError: \"amberparm_angle_to_lt.py\" not found.\n" >&2
-    echo "       (Try running this script from the directory containing amberparm2lt.sh)" >&2
-    exit 2
-fi
-if ! which ./amberparm_dihedral_to_lt.py > /dev/null; then
-    echo "\nError: \"amberparm_dihedral_to_lt.py\" not found.\n" >&2
-    echo "       (Try running this script from the directory containing amberparm2lt.sh)" >&2
-    exit 2
-fi
-if ! which ./amberparm_improper_to_lt.py > /dev/null; then
-    echo "\nError: \"amberparm_improper_to_lt.py\" not found. (Update your PATH?)\n" >&2
-    echo "       (Try running this script from the directory containing amberparm2lt.sh)" >&2
-    exit 2
-fi
-
-
-#PARM_FILE='gaff.dat'
-PARM_FILE=$1
-
-# sections are separated by blank lines
-# some sections have comment lines at the beginning
-
-# The 1st section is the mass (note: skip the first line)
-tail -n +2 < "$PARM_FILE" | \
-    awk -v n=1 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \
-    > "${PARM_FILE}.mass"
-
-# The 2nd section has the list of 2-body bond force-field params
-awk -v n=2 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \
-    < "$PARM_FILE" \
-    | tail -n +2 \
-    > "${PARM_FILE}.bond"
-
-# The 3rd section has the list of 3-body angle force-field params
-awk -v n=3 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \
-    < "$PARM_FILE" \
-    > "${PARM_FILE}.angle"
-
-# The 4th section has the list of 4-body dihedral force-field params
-awk -v n=4 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \
-    < "$PARM_FILE" \
-    > "${PARM_FILE}.dihedral"
-
-# The 5th section has the list of 4-body improper force-field params
-awk -v n=5 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \
-    < "$PARM_FILE" \
-    > "${PARM_FILE}.improper"
-
-# The 6th section has the hbond-parameters (no-longer used.  ignore)
-awk -v n=6 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \
-    < "$PARM_FILE" \
-    > "${PARM_FILE}.hbond"
-
-# The 7th "section" is just a blank line.  (skip that)
-
-# The 8th section has the list of non-bonded ("pair") force-field parameters
-awk -v n=8 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \
-    < "$PARM_FILE" \
-    | tail -n +2 \
-    > "${PARM_FILE}.pair"
-
-
-./amberparm_mass_to_lt.py < "${PARM_FILE}.mass" > "${PARM_FILE}.mass.lt"
-./amberparm_pair_to_lt.py < "${PARM_FILE}.pair" > "${PARM_FILE}.pair.lt"
-./amberparm_bond_to_lt.py < "${PARM_FILE}.bond" > "${PARM_FILE}.bond.lt"
-./amberparm_angle_to_lt.py < "${PARM_FILE}.angle" > "${PARM_FILE}.angle.lt"
-./amberparm_dihedral_to_lt.py \
-     < "${PARM_FILE}.dihedral" > "${PARM_FILE}.dihedral.lt"
-./amberparm_improper_to_lt.py \
-     < "${PARM_FILE}.improper" > "${PARM_FILE}.improper.lt"
-
-echo "$2 {"
-echo ""
-echo "  # ----------------------------------------------------------------------"
-#echo "  # This file was automatically generated by \"common/amber/amberparm2lt.sh\""
-echo "  # The basic atom nomenclature and conventions are explained here:"
-echo "  #   http://ambermd.org/antechamber/gaff.pdf"
-echo "  # For reference, the original gaff.dat file and format documenation are here:"
-echo "  #   http://ambermd.org/AmberTools-get.html"
-echo "  #   http://ambermd.org/formats.html#parm.dat"
-echo "  # ----------------------------------------------------------------------"
-echo ""
-
-cat "$PARM_FILE.mass.lt" \
-    "$PARM_FILE.pair.lt" \
-    "$PARM_FILE.bond.lt" \
-    "$PARM_FILE.angle.lt" \
-    "$PARM_FILE.dihedral.lt" \
-    "$PARM_FILE.improper.lt"
-
-AMBER_STYLES_INIT=$(cat <<EOF
-
-  write_once("In Init") {
-    # Default styles and settings for AMBER based force-fields:
-    units           real
-    atom_style      full
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid fourier
-    improper_style  hybrid cvff
-    pair_style      hybrid lj/charmm/coul/long 9.0 10.0 10.0
-    kspace_style    pppm 0.0001
-
-    # NOTE: If you do not want to use long-range coulombic forces,
-    #       comment out the two lines above and uncomment this line:
-    # pair_style      hybrid lj/charmm/coul/charmm 9.0 10.0
-
-    pair_modify     mix arithmetic
-    special_bonds   amber
-  }
-EOF
-)
-
-echo "$AMBER_STYLES_INIT"
-echo ""
-echo "}"
-echo ""
-echo ""
-
diff --git a/tools/moltemplate/common/amber/amberparm_angle_to_lt.py b/tools/moltemplate/common/amber/amberparm_angle_to_lt.py
deleted file mode 100755
index 6072afe62e..0000000000
--- a/tools/moltemplate/common/amber/amberparm_angle_to_lt.py
+++ /dev/null
@@ -1,50 +0,0 @@
-#!/usr/bin/env python
-
-import sys
-
-lines_gaff = sys.stdin.readlines()
-angle_style_name = 'harmonic'
-
-sys.stdout.write('  write_once("In Settings") {\n')
-
-for i in range(0, len(lines_gaff)):
-    line = lines_gaff[i]
-    atypes = line[:8].split('-')
-    atype1 = atypes[0].strip()
-    atype2 = atypes[1].strip()
-    atype3 = atypes[2].strip()
-    at1 = atype1.replace('X','*')
-    at2 = atype2.replace('X','*')
-    at3 = atype3.replace('X','*')
-    angletype = '@angle:'+atype1+'-'+atype2+'-'+atype3
-
-    tokens= line[8:].split()
-    keq = tokens[0]
-    req = tokens[1]
-    comments=' '.join(tokens[2:])
-    sys.stdout.write('    angle_coeff '+angletype+' '+angle_style_name+' '+keq+' '+req+'   # '+comments+'\n')
-
-sys.stdout.write('  } # (end of angle_coeffs)\n')
-sys.stdout.write('\n')
-sys.stdout.write('  write_once("Data Angles By Type") {\n')
-
-for i in range(0, len(lines_gaff)):
-    line = lines_gaff[i]
-    atypes = line[:8].split('-')
-    atype1 = atypes[0].strip()
-    atype2 = atypes[1].strip()
-    atype3 = atypes[2].strip()
-    at1 = atype1.replace('X','*')
-    at2 = atype2.replace('X','*')
-    at3 = atype3.replace('X','*')
-    angletype = '@angle:'+atype1+'-'+atype2+'-'+atype3
-
-    #tokens= line[8:].split()
-    #keq = tokens[0]
-    #req = tokens[1]
-    #comments=' '.join(tokens[2:])
-    sys.stdout.write('    '+angletype+' @atom:'+at1+' @atom:'+at2+' @atom:'+at3+'\n')
-
-sys.stdout.write('  } # (end of Angles By Type)\n')
-sys.stdout.write('\n')
-
diff --git a/tools/moltemplate/common/amber/amberparm_bond_to_lt.py b/tools/moltemplate/common/amber/amberparm_bond_to_lt.py
deleted file mode 100755
index eabae17b5d..0000000000
--- a/tools/moltemplate/common/amber/amberparm_bond_to_lt.py
+++ /dev/null
@@ -1,47 +0,0 @@
-#!/usr/bin/env python
-
-import sys
-
-lines_gaff = sys.stdin.readlines()
-bond_style_name = 'harmonic'
-
-sys.stdout.write('  write_once("In Settings") {\n')
-
-for i in range(0, len(lines_gaff)):
-    line = lines_gaff[i]
-    tokens= line.split()
-    atypes = line[:6].split('-')
-    atype1 = atypes[0].strip()
-    atype2 = atypes[1].strip()
-    at1 = atype1.replace('X','*')
-    at2 = atype2.replace('X','*')
-    bondtype = '@bond:'+atype1+'-'+atype2
-
-    tokens= line[5:].split()
-    keq = tokens[0]
-    req = tokens[1]
-    comments=' '.join(tokens[2:])
-    sys.stdout.write('    bond_coeff '+bondtype+' '+bond_style_name+' '+keq+' '+req+'   # '+comments+'\n')
-
-sys.stdout.write('  } # (end of bond_coeffs)\n')
-sys.stdout.write('\n')
-sys.stdout.write('  write_once("Data Bonds By Type") {\n')
-
-for i in range(0, len(lines_gaff)):
-    line = lines_gaff[i]
-    atypes = line[:6].split('-')
-    atype1 = atypes[0].strip()
-    atype2 = atypes[1].strip()
-    at1 = atype1.replace('X','*')
-    at2 = atype2.replace('X','*')
-    bondtype = '@bond:'+atype1+'-'+atype2
-
-    #tokens= line[5:].split()
-    #keq = tokens[0]
-    #req = tokens[1]
-    #comments=' '.join(tokens[2:])
-    sys.stdout.write('    '+bondtype+' @atom:'+at1+' @atom:'+at2+'\n')
-
-sys.stdout.write('  } # (end of Bonds By Type)\n')
-sys.stdout.write('\n')
-
diff --git a/tools/moltemplate/common/amber/amberparm_dihedral_to_lt.py b/tools/moltemplate/common/amber/amberparm_dihedral_to_lt.py
deleted file mode 100755
index 0b11df2fd2..0000000000
--- a/tools/moltemplate/common/amber/amberparm_dihedral_to_lt.py
+++ /dev/null
@@ -1,157 +0,0 @@
-#!/usr/bin/env python
-
-# SOME UGLY CODE HERE
-
-import sys
-
-lines_gaff = sys.stdin.readlines()
-dihedral_style_name = 'fourier'
-in_dihedral_coeffs = []
-
-
-for i in range(0, len(lines_gaff)):
-    line = lines_gaff[i]
-    atypes = line[:11].split('-')
-    atype1 = atypes[0].strip()
-    atype2 = atypes[1].strip()
-    atype3 = atypes[2].strip()
-    atype4 = atypes[3].strip()
-    at1 = atype1.replace('X','*')
-    at2 = atype2.replace('X','*')
-    at3 = atype3.replace('X','*')
-    at4 = atype4.replace('X','*')
-    dihedraltype = '@dihedral:'+atype1+'-'+atype2+'-'+atype3+'-'+atype4
-
-    tokens= line[11:].split()
-    npth = float(tokens[0])
-    Kn = float(tokens[1])
-    Kn /= npth  # The coeff for each fourier term is Kn/npth
-                # ...I THINK (?).  (Very confusing.  See documentation below...)
-    dn = float(tokens[2])
-    n = int(float(tokens[3]))
-    comments='   # '+(' '.join(tokens[4:]))
-    in_dihedral_coeffs.append([dihedraltype, Kn, n, dn, comments])
-    #print(Kn, n, dn)
-
-#for entry in in_dihedral_coeffs:
-#    print(entry)
-#exit()
-
-
-# ---- processing dihedral fourier series ----
-# ---- (negative "n" values means the 
-# ---- Fourier series is not yet complete.
-    
-i = 0
-while i < len(in_dihedral_coeffs):
-    type_str = in_dihedral_coeffs[i][0]
-    Kn = in_dihedral_coeffs[i][1]
-    n = in_dihedral_coeffs[i][2]
-    dn = in_dihedral_coeffs[i][3]
-
-    #if (i>0):
-    #    sys.stderr.write('prev_n='+str(in_dihedral_coeffs[i-1][-3])+'\n')
-    #sys.stderr.write('n='+str(n)+'\n')
-
-    if ((i>0) and (in_dihedral_coeffs[i-1][-3] < 0)):
-
-        #sys.stdout.write('interation_before_append: '+str(in_dihedral_coeffs[i-1])+'\n')
-        assert(in_dihedral_coeffs[i-1][0] == in_dihedral_coeffs[i][0])
-        in_dihedral_coeffs[i-1][-3] = -in_dihedral_coeffs[i-1][-3]
-        comments = in_dihedral_coeffs[i-1][-1] 
-        in_dihedral_coeffs[i-1][-1] = Kn
-        in_dihedral_coeffs[i-1].append(n)
-        in_dihedral_coeffs[i-1].append(dn)
-        in_dihedral_coeffs[i-1].append(comments)
-        #sys.stdout.write('interation_after_append: '+str(in_dihedral_coeffs[i-1])+'\n')
-        del in_dihedral_coeffs[i]
-
-    #elif len(in_dihedral_coeffs) < 3:
-    #    del in_dihedral_coeffs[i]
-    else:
-        i += 1
-
-
-
-for i in range(0, len(in_dihedral_coeffs)):
-    type_str = in_dihedral_coeffs[i][0]
-    params = in_dihedral_coeffs[i][1:]
-    params = map(str, params)
-    num_fourier_terms = (len(params)-1)/3
-    dihedral_coeff_str = 'dihedral_coeff '+type_str+' '+\
-        dihedral_style_name+' '+\
-        str(num_fourier_terms)+' '+ \
-        ' '.join(params)
-    in_dihedral_coeffs[i] = dihedral_coeff_str
-
-# ---- finished processing dihedral fourier series ----
-
-
-sys.stdout.write('  write_once(\"In Settings\") {\n    ')
-sys.stdout.write('\n    '.join(in_dihedral_coeffs)+'\n')
-sys.stdout.write('  } # (end of dihedral_coeffs)\n')
-
-
-
-
-
-sys.stdout.write('\n')
-
-sys.stdout.write('  write_once("Data Dihedrals By Type") {\n')
-
-for i in range(0, len(lines_gaff)):
-    line = lines_gaff[i]
-    atypes = line[:11].split('-')
-    atype1 = atypes[0].strip()
-    atype2 = atypes[1].strip()
-    atype3 = atypes[2].strip()
-    atype4 = atypes[3].strip()
-    at1 = atype1.replace('X','*')
-    at2 = atype2.replace('X','*')
-    at3 = atype3.replace('X','*')
-    at4 = atype4.replace('X','*')
-    dihedraltype = '@dihedral:'+atype1+'-'+atype2+'-'+atype3+'-'+atype4
-
-    sys.stdout.write('    '+dihedraltype+' @atom:'+at1+' @atom:'+at2+' @atom:'+at3+' @atom:'+at4+'\n')
-
-sys.stdout.write('  } # (end of Dihedrals By Type)\n')
-sys.stdout.write('\n')
-
-
-"""
-         - 6 -      ***** INPUT FOR DIHEDRAL PARAMETERS *****
-
-                    IPT , JPT , KPT , LPT , IDIVF , PK , PHASE , PN
-
-                        FORMAT(A2,1X,A2,1X,A2,1X,A2,I4,3F15.2)
-
-         IPT, ...   The atom symbols for the atoms forming a dihedral
-                    angle.  If IPT .eq. 'X ' .and. LPT .eq. 'X ' then
-                    any dihedrals in the system involving the atoms "JPT" and
-                    and "KPT" are assigned the same parameters.  This is
-                    called the general dihedral type and is of the form
-                    "X "-"JPT"-"KPT"-"X ".
-
-         IDIVF      The factor by which the torsional barrier is divided.
-                    Consult Weiner, et al., JACS 106:765 (1984) p. 769 for
-                    details. Basically, the actual torsional potential is
-
-                           (PK/IDIVF) * (1 + cos(PN*phi - PHASE))
-
-         PK         The barrier height divided by a factor of 2.
-
-         PHASE      The phase shift angle in the torsional function.
-
-                    The unit is degrees.
-
-         PN         The periodicity of the torsional barrier.
-                    NOTE: If PN .lt. 0.0 then the torsional potential
-                          is assumed to have more than one term, and the
-                          values of the rest of the terms are read from the
-                          next cards until a positive PN is encountered.  The
-                          negative value of pn is used only for identifying
-                          the existence of the next term and only the
-                          absolute value of PN is kept.
-
-            The input is terminated by a blank card.
-"""
diff --git a/tools/moltemplate/common/amber/amberparm_improper_to_lt.py b/tools/moltemplate/common/amber/amberparm_improper_to_lt.py
deleted file mode 100755
index 7123d03beb..0000000000
--- a/tools/moltemplate/common/amber/amberparm_improper_to_lt.py
+++ /dev/null
@@ -1,90 +0,0 @@
-#!/usr/bin/env python
-
-import sys
-
-lines_gaff = sys.stdin.readlines()
-improper_style_name = 'cvff'
-
-sys.stdout.write('  write_once("In Settings") {\n')
-
-for i in range(0, len(lines_gaff)):
-    line = lines_gaff[i]
-    atypes = line[:11].split('-')
-    atype1 = atypes[0].strip()
-    atype2 = atypes[1].strip()
-    atype3 = atypes[2].strip()
-    atype4 = atypes[3].strip()
-    at1 = atype1.replace('X','*')
-    at2 = atype2.replace('X','*')
-    at3 = atype3.replace('X','*')
-    at4 = atype4.replace('X','*')
-    #impropertype = '@improper:'+atype1+'-'+atype2+'-'+atype3+'-'+atype4
-    #sys.stdout.write('    '+impropertype+' @atom:'+at1+' @atom:'+at2+' @atom:'+at3+' @atom:'+at4+'\n')
-    # Oops.  This is incorrect.
-    # In moltemplate, the central atom is the first atom,
-    # In "gaff.dat", the central atom is the third atom
-    # http://archive.ambermd.org/201307/0519.html
-    impropertype = '@improper:'+atype3+'-'+atype1+'-'+atype2+'-'+atype4
-
-    tokens= line[11:].split()
-    Kn = float(tokens[0])
-    dn = float(tokens[1])
-    n = int(float(tokens[2]))
-    comments=' '.join(tokens[3:])
-
-    if (dn < 0.001):
-        sys.stdout.write('    improper_coeff '+impropertype+' '+improper_style_name+' '+str(Kn)+' 1 '+str(n)+'   # '+comments+'\n')
-    elif (179.999 < abs(dn) < 180.001):
-        sys.stdout.write('    improper_coeff '+impropertype+' '+improper_style_name+' '+str(Kn)+' -1 '+str(n)+'   # '+comments+'\n')
-    else:
-        sys.stderr.write('Error: Illegal bondImproper parameters:\n'
-                         '       As of 2013-8-03, LAMMPS doens hot have an improper style\n'
-                         '       which can handle impropers with gamma != 0 or 180\n')
-        exit(-1)
-
-
-
-sys.stdout.write('  } # (end of improper_coeffs)\n')
-sys.stdout.write('\n')
-sys.stdout.write('  write_once("Data Impropers By Type") {\n')
-
-for i in range(0, len(lines_gaff)):
-    line = lines_gaff[i]
-    atypes = line[:11].split('-')
-    atype1 = atypes[0].strip()
-    atype2 = atypes[1].strip()
-    atype3 = atypes[2].strip()
-    atype4 = atypes[3].strip()
-    at1 = atype1.replace('X','*')
-    at2 = atype2.replace('X','*')
-    at3 = atype3.replace('X','*')
-    at4 = atype4.replace('X','*')
-
-    #impropertype = '@improper:'+atype1+'-'+atype2+'-'+atype3+'-'+atype4
-    #sys.stdout.write('    '+impropertype+' @atom:'+at1+' @atom:'+at2+' @atom:'+at3+' @atom:'+at4+'\n')
-    # Oops.  This is incorrect.
-    # In moltemplate, the central atom is the first atom,
-    # In "gaff.dat", the central atom is the third atom
-    # http://archive.ambermd.org/201307/0519.html
-    impropertype = '@improper:'+atype3+'-'+atype1+'-'+atype2+'-'+atype4
-    sys.stdout.write('    '+impropertype+' @atom:'+at3+' @atom:'+at1+' @atom:'+at2+' @atom:'+at4+'\n')
-    
-
-sys.stdout.write('  } # (end of Impropers By Type)\n')
-sys.stdout.write('\n')
-
-# NOTE: AMBER documentation is not clear how the improper angle is defined.
-#       It's not clear if we should be using the dihedral angle between
-#       planes I-J-K and J-K-L.  As of 2014-4, improper_style cvff does this.
-#       Even if we create improper interactions with the angle defined between
-#       the wrong planes, at least the minima should be the same 
-#       (0 degrees or 180 degrees).
-#       So I'm not too worried we are getting this detail wrong long as 
-#       we generate new impropers realizing that the 3rd atom (K) is the 
-#       central atom (according to AMBER conventions).
-#
-# http://structbio.vanderbilt.edu/archives/amber-archive/2007/0408.php
-#
-# Currently, we only apply improper torsional angles for atoms 
-# in a planar conformations. Is it clear?
-# Junmei 
diff --git a/tools/moltemplate/common/amber/amberparm_mass_to_lt.py b/tools/moltemplate/common/amber/amberparm_mass_to_lt.py
deleted file mode 100755
index 818b1fa303..0000000000
--- a/tools/moltemplate/common/amber/amberparm_mass_to_lt.py
+++ /dev/null
@@ -1,19 +0,0 @@
-#!/usr/bin/env python
-
-import sys
-
-lines_gaff = sys.stdin.readlines()
-
-sys.stdout.write('  write_once(\"Data Masses\") {\n')
-
-for i in range(0, len(lines_gaff)):
-    line = lines_gaff[i]
-    tokens= line.split()
-    atype = tokens[0]
-    mass=tokens[1]
-    # what is the next number?  (the one in tokens[2]?)
-    comments=' '.join(tokens[3:])
-    sys.stdout.write('    @atom:'+atype+' '+mass+'   # '+comments+'\n')
-
-sys.stdout.write('  } # (end of masses)\n')
-sys.stdout.write('\n')
diff --git a/tools/moltemplate/common/amber/amberparm_pair_to_lt.py b/tools/moltemplate/common/amber/amberparm_pair_to_lt.py
deleted file mode 100755
index 587e9b047c..0000000000
--- a/tools/moltemplate/common/amber/amberparm_pair_to_lt.py
+++ /dev/null
@@ -1,32 +0,0 @@
-#!/usr/bin/env python
-
-import sys
-
-lines_gaff = sys.stdin.readlines()
-
-#pair_style = 'lj/charmm/coul/long'
-
-    # NOTE: Long-range coulombic forces were disabled intentionally. (See below)
-    #       If you want to use long-range electrostatics, uncomment these lines:
-    # Instead I use hybrid lj/charmm/coul/charmm by default, because
-    # LAMMPS complains if you attempt to use lj/charmm/coul/long on a
-    # system if it does not contain any charged particles.
-    # Currently, moltemplate does not assign atomic charge, 
-    # so this problem occurs frequently.
-
-#pair_style = 'lj/charmm/coul/charmm'
-pair_style = 'lj/charmm/coul/long'
-
-sys.stdout.write('  write_once(\"In Settings\") {\n')
-
-for i in range(0, len(lines_gaff)):
-    line = lines_gaff[i]
-    tokens= line.split()
-    atype = tokens[0]
-    sig=tokens[1]
-    eps=tokens[2]
-    comments=' '.join(tokens[3:])
-    sys.stdout.write('    pair_coeff @atom:'+atype+' @atom:'+atype+' '+pair_style+' '+eps+' '+sig+'   # '+comments+'\n')
-
-sys.stdout.write('  } # (end of pair_coeffs)\n')
-sys.stdout.write('\n')
diff --git a/tools/moltemplate/common/gaff.lt b/tools/moltemplate/common/gaff.lt
deleted file mode 100644
index a83824e271..0000000000
--- a/tools/moltemplate/common/gaff.lt
+++ /dev/null
@@ -1,11780 +0,0 @@
-#    This is the April 2014 version of GAFF (from AmberTools14).
-####################################################################
-# To use this, LAMMPS currently must be compiled with the USER-MISC package.
-# (Type "make yes-user-misc" into the shell before compiling LAMMPS.)
-####################################################################
-#    This moltemplate (LT) file was generated automatically using
-# amberparm2lt.sh gaff.dat GAFF
-####################################################################
-#    Background information and usage explanation:
-# This file contanis a list of atom types and rules for generating bonded
-# interactions between these atoms (hopefully) according to AMBER conventions.
-# By using the atom types shown below in your own molecules, bonds and angular 
-# interactions will be automatically generated.
-# AMBER (GAFF) force-field parameters will also be assigned to each angle
-# interaction (according to these atom types).
-# One way to apply the GAFF force field to a particular type of molecule, is
-# to use the "inherits" keyword when you define that molecule.  For example:
-# import("gaff.lt")
-# MoleculeType inherits GAFF {
-#   write_once("Data Atoms") {
-#     $atom:C1 $mol:... @atom:cx 0.0 4.183 3.194 13.285
-#     $atom:C2 $mol:... @atom:cx 0.0 4.291 4.618 13.382
-#        :       :         :
-#   }
-# }
-#(See "Inheritance" and "short names vs. full names" in the moltemplate manual.)
-####################################################################
-#    Moltemplate can not assign atom charge.  You must assign atomic
-# charges yourself.  (Moltemplate is only a simple text manipulation tool.)
-####################################################################
-
-
-GAFF {
-
-  # ----------------------------------------------------------------------
-  # The basic atom nomenclature and conventions are explained here:
-  #   http://ambermd.org/antechamber/gaff.pdf
-  # For reference, the original gaff.dat file and format documenation are here:
-  #   http://ambermd.org/AmberTools-get.html
-  #   http://ambermd.org/formats.html#parm.dat
-  # ----------------------------------------------------------------------
-
-  write_once("Data Masses") {
-    @atom:c 12.01   # Sp2 C carbonyl group
-    @atom:c1 12.01   # Sp C
-    @atom:c2 12.01   # Sp2 C
-    @atom:c3 12.01   # Sp3 C
-    @atom:ca 12.01   # Sp2 C in pure aromatic systems
-    @atom:cp 12.01   # Head Sp2 C that connect two rings in biphenyl sys.
-    @atom:cq 12.01   # Head Sp2 C that connect two rings in biphenyl sys. identical to cp
-    @atom:cc 12.01   # Sp2 carbons in non-pure aromatic systems
-    @atom:cd 12.01   # Sp2 carbons in non-pure aromatic systems, identical to cc
-    @atom:ce 12.01   # Inner Sp2 carbons in conjugated systems
-    @atom:cf 12.01   # Inner Sp2 carbons in conjugated systems, identical to ce
-    @atom:cg 12.01   # Inner Sp carbons in conjugated systems
-    @atom:ch 12.01   # Inner Sp carbons in conjugated systems, identical to cg
-    @atom:cx 12.01   # Sp3 carbons in triangle systems
-    @atom:cy 12.01   # Sp3 carbons in square systems
-    @atom:cu 12.01   # Sp2 carbons in triangle systems
-    @atom:cv 12.01   # Sp2 carbons in square systems
-    @atom:cz 12.01   # Sp2 carbon in guanidine group
-    @atom:h1 1.008   # H bonded to aliphatic carbon with 1 electrwd. group
-    @atom:h2 1.008   # H bonded to aliphatic carbon with 2 electrwd. group
-    @atom:h3 1.008   # H bonded to aliphatic carbon with 3 electrwd. group
-    @atom:h4 1.008   # H bonded to non-sp3 carbon with 1 electrwd. group
-    @atom:h5 1.008   # H bonded to non-sp3 carbon with 2 electrwd. group
-    @atom:ha 1.008   # H bonded to aromatic carbon
-    @atom:hc 1.008   # H bonded to aliphatic carbon without electrwd. group
-    @atom:hn 1.008   # H bonded to nitrogen atoms
-    @atom:ho 1.008   # Hydroxyl group
-    @atom:hp 1.008   # H bonded to phosphate
-    @atom:hs 1.008   # Hydrogen bonded to sulphur
-    @atom:hw 1.008   # Hydrogen in water
-    @atom:hx 1.008   # H bonded to C next to positively charged group
-    @atom:f 19.00   # Fluorine
-    @atom:cl 35.45   # Chlorine
-    @atom:br 79.90   # Bromine
-    @atom:i 126.9   # Iodine
-    @atom:n 14.01   # Sp2 nitrogen in amide groups
-    @atom:n1 14.01   # Sp N
-    @atom:n2 14.01   # aliphatic Sp2 N with two connected atoms
-    @atom:n3 14.01   # Sp3 N with three connected atoms
-    @atom:n4 14.01   # Sp3 N with four connected atoms
-    @atom:na 14.01   # Sp2 N with three connected atoms
-    @atom:nb 14.01   # Sp2 N in pure aromatic systems
-    @atom:nc 14.01   # Sp2 N in non-pure aromatic systems
-    @atom:nd 14.01   # Sp2 N in non-pure aromatic systems, identical to nc
-    @atom:ne 14.01   # Inner Sp2 N in conjugated systems
-    @atom:nf 14.01   # Inner Sp2 N in conjugated systems, identical to ne
-    @atom:nh 14.01   # Amine N connected one or more aromatic rings
-    @atom:no 14.01   # Nitro N
-    @atom:o 16.00   # Oxygen with one connected atom
-    @atom:oh 16.00   # Oxygen in hydroxyl group
-    @atom:os 16.00   # Ether and ester oxygen
-    @atom:ow 16.00   # Oxygen in water
-    @atom:p2 30.97   # Phosphate with two connected atoms
-    @atom:p3 30.97   # Phosphate with three connected atoms, such as PH3
-    @atom:p4 30.97   # Phosphate with three connected atoms, such as O=P(CH3)2
-    @atom:p5 30.97   # Phosphate with four connected atoms, such as O=P(OH)3
-    @atom:pb 30.97   # Sp2 P in pure aromatic systems
-    @atom:pc 30.97   # Sp2 P in non-pure aromatic systems
-    @atom:pd 30.97   # Sp2 P in non-pure aromatic systems, identical to pc
-    @atom:pe 30.97   # Inner Sp2 P in conjugated systems
-    @atom:pf 30.97   # Inner Sp2 P in conjugated systems, identical to pe
-    @atom:px 30.97   # Special p4 in conjugated systems
-    @atom:py 30.97   # Special p5 in conjugated systems
-    @atom:s 32.06   # S with one connected atom
-    @atom:s2 32.06   # S with two connected atom, involved at least one double bond
-    @atom:s4 32.06   # S with three connected atoms
-    @atom:s6 32.06   # S with four connected atoms
-    @atom:sh 32.06   # Sp3 S connected with hydrogen
-    @atom:ss 32.06   # Sp3 S in thio-ester and thio-ether
-    @atom:sx 32.06   # Special s4 in conjugated systems
-    @atom:sy 32.06   # Special s6 in conjugated systems
-  } # (end of masses)
-
-  write_once("In Settings") {
-    pair_coeff @atom:h1 @atom:h1 lj/charmm/coul/long 0.0157 1.3870   # Veenstra et al JCC,8,(1992),963
-    pair_coeff @atom:h2 @atom:h2 lj/charmm/coul/long 0.0157 1.2870   # Veenstra et al JCC,8,(1992),963
-    pair_coeff @atom:h3 @atom:h3 lj/charmm/coul/long 0.0157 1.1870   # Veenstra et al JCC,8,(1992),963
-    pair_coeff @atom:h4 @atom:h4 lj/charmm/coul/long 0.0150 1.4090   # Spellmeyer, one electrowithdr. neighbor
-    pair_coeff @atom:h5 @atom:h5 lj/charmm/coul/long 0.0150 1.3590   # Spellmeyer, two electrowithdr. neighbor
-    pair_coeff @atom:ha @atom:ha lj/charmm/coul/long 0.0150 1.4590   # Spellmeyer
-    pair_coeff @atom:hc @atom:hc lj/charmm/coul/long 0.0157 1.4870   # OPLS
-    pair_coeff @atom:hn @atom:hn lj/charmm/coul/long 0.0157 0.6000   # !Ferguson base pair geom.
-    pair_coeff @atom:ho @atom:ho lj/charmm/coul/long 0.0000 0.0000   # OPLS Jorgensen, JACS,110,(1988),1657
-    pair_coeff @atom:hp @atom:hp lj/charmm/coul/long 0.0157 0.6000   # same to hs (be careful !)
-    pair_coeff @atom:hs @atom:hs lj/charmm/coul/long 0.0157 0.6000   # W. Cornell CH3SH --> CH3OH FEP
-    pair_coeff @atom:hw @atom:hw lj/charmm/coul/long 0.0000 0.0000   # OPLS Jorgensen, JACS,110,(1988),1657
-    pair_coeff @atom:hx @atom:hx lj/charmm/coul/long 0.0157 1.1000   # Veenstra et al JCC,8,(1992),963
-    pair_coeff @atom:o @atom:o lj/charmm/coul/long 0.2100 1.6612   # OPLS
-    pair_coeff @atom:oh @atom:oh lj/charmm/coul/long 0.2104 1.7210   # OPLS
-    pair_coeff @atom:os @atom:os lj/charmm/coul/long 0.1700 1.6837   # OPLS ether
-    pair_coeff @atom:ow @atom:ow lj/charmm/coul/long 0.1520 1.7683   # TIP3P water model
-    pair_coeff @atom:c @atom:c lj/charmm/coul/long 0.0860 1.9080   # OPLS
-    pair_coeff @atom:c1 @atom:c1 lj/charmm/coul/long 0.2100 1.9080   # cp C DLM 11/2007 well depth from OPLS replacing 0.0860
-    pair_coeff @atom:c2 @atom:c2 lj/charmm/coul/long 0.0860 1.9080   # sp2 atom in the middle of C=CD-CD=C
-    pair_coeff @atom:c3 @atom:c3 lj/charmm/coul/long 0.1094 1.9080   # OPLS
-    pair_coeff @atom:ca @atom:ca lj/charmm/coul/long 0.0860 1.9080   # OPLS
-    pair_coeff @atom:cc @atom:cc lj/charmm/coul/long 0.0860 1.9080   # OPLS
-    pair_coeff @atom:cd @atom:cd lj/charmm/coul/long 0.0860 1.9080   # OPLS
-    pair_coeff @atom:ce @atom:ce lj/charmm/coul/long 0.0860 1.9080   # OPLS
-    pair_coeff @atom:cf @atom:cf lj/charmm/coul/long 0.0860 1.9080   # OPLS
-    pair_coeff @atom:cg @atom:cg lj/charmm/coul/long 0.2100 1.9080   # DLM 12/2007 as c1
-    pair_coeff @atom:ch @atom:ch lj/charmm/coul/long 0.2100 1.9080   # DLM 12/2007 as c1
-    pair_coeff @atom:cp @atom:cp lj/charmm/coul/long 0.0860 1.9080   # OPLS
-    pair_coeff @atom:cq @atom:cq lj/charmm/coul/long 0.0860 1.9080   # OPLS
-    pair_coeff @atom:cu @atom:cu lj/charmm/coul/long 0.0860 1.9080   # OPLS
-    pair_coeff @atom:cv @atom:cv lj/charmm/coul/long 0.0860 1.9080   # OPLS
-    pair_coeff @atom:cx @atom:cx lj/charmm/coul/long 0.0860 1.9080   # OPLS
-    pair_coeff @atom:cy @atom:cy lj/charmm/coul/long 0.0860 1.9080   # OPLS
-    pair_coeff @atom:cz @atom:cz lj/charmm/coul/long 0.0860 1.9080   # OPLS
-    pair_coeff @atom:n @atom:n lj/charmm/coul/long 0.1700 1.8240   # OPLS
-    pair_coeff @atom:n1 @atom:n1 lj/charmm/coul/long 0.1700 1.8240   # OPLS
-    pair_coeff @atom:n2 @atom:n2 lj/charmm/coul/long 0.1700 1.8240   # OPLS
-    pair_coeff @atom:n3 @atom:n3 lj/charmm/coul/long 0.1700 1.8240   # OPLS
-    pair_coeff @atom:n4 @atom:n4 lj/charmm/coul/long 0.1700 1.8240   # OPLS
-    pair_coeff @atom:na @atom:na lj/charmm/coul/long 0.1700 1.8240   # OPLS
-    pair_coeff @atom:nb @atom:nb lj/charmm/coul/long 0.1700 1.8240   # OPLS
-    pair_coeff @atom:nc @atom:nc lj/charmm/coul/long 0.1700 1.8240   # OPLS
-    pair_coeff @atom:nd @atom:nd lj/charmm/coul/long 0.1700 1.8240   # OPLS
-    pair_coeff @atom:ne @atom:ne lj/charmm/coul/long 0.1700 1.8240   # OPLS
-    pair_coeff @atom:nf @atom:nf lj/charmm/coul/long 0.1700 1.8240   # OPLS
-    pair_coeff @atom:nh @atom:nh lj/charmm/coul/long 0.1700 1.8240   # OPLS
-    pair_coeff @atom:no @atom:no lj/charmm/coul/long 0.1700 1.8240   # OPLS
-    pair_coeff @atom:s @atom:s lj/charmm/coul/long 0.2500 2.0000   # W. Cornell CH3SH and CH3SCH3 FEP's
-    pair_coeff @atom:s2 @atom:s2 lj/charmm/coul/long 0.2500 2.0000   # W. Cornell CH3SH and CH3SCH3 FEP's
-    pair_coeff @atom:s4 @atom:s4 lj/charmm/coul/long 0.2500 2.0000   # W. Cornell CH3SH and CH3SCH3 FEP's
-    pair_coeff @atom:s6 @atom:s6 lj/charmm/coul/long 0.2500 2.0000   # W. Cornell CH3SH and CH3SCH3 FEP's
-    pair_coeff @atom:sx @atom:sx lj/charmm/coul/long 0.2500 2.0000   # W. Cornell CH3SH and CH3SCH3 FEP's
-    pair_coeff @atom:sy @atom:sy lj/charmm/coul/long 0.2500 2.0000   # W. Cornell CH3SH and CH3SCH3 FEP's
-    pair_coeff @atom:sh @atom:sh lj/charmm/coul/long 0.2500 2.0000   # W. Cornell CH3SH and CH3SCH3 FEP's
-    pair_coeff @atom:ss @atom:ss lj/charmm/coul/long 0.2500 2.0000   # W. Cornell CH3SH and CH3SCH3 FEP's
-    pair_coeff @atom:p2 @atom:p2 lj/charmm/coul/long 0.2000 2.1000   # JCC,7,(1986),230;
-    pair_coeff @atom:p3 @atom:p3 lj/charmm/coul/long 0.2000 2.1000   # JCC,7,(1986),230;
-    pair_coeff @atom:p4 @atom:p4 lj/charmm/coul/long 0.2000 2.1000   # JCC,7,(1986),230;
-    pair_coeff @atom:p5 @atom:p5 lj/charmm/coul/long 0.2000 2.1000   # JCC,7,(1986),230;
-    pair_coeff @atom:pb @atom:pb lj/charmm/coul/long 0.2000 2.1000   # JCC,7,(1986),230;
-    pair_coeff @atom:pc @atom:pc lj/charmm/coul/long 0.2000 2.1000   # JCC,7,(1986),230;
-    pair_coeff @atom:pd @atom:pd lj/charmm/coul/long 0.2000 2.1000   # JCC,7,(1986),230;
-    pair_coeff @atom:pe @atom:pe lj/charmm/coul/long 0.2000 2.1000   # JCC,7,(1986),230;
-    pair_coeff @atom:pf @atom:pf lj/charmm/coul/long 0.2000 2.1000   # JCC,7,(1986),230;
-    pair_coeff @atom:px @atom:px lj/charmm/coul/long 0.2000 2.1000   # JCC,7,(1986),230;
-    pair_coeff @atom:py @atom:py lj/charmm/coul/long 0.2000 2.1000   # JCC,7,(1986),230;
-    pair_coeff @atom:f @atom:f lj/charmm/coul/long 0.061 1.75   # Gough et al. JCC 13,(1992),963.
-    pair_coeff @atom:cl @atom:cl lj/charmm/coul/long 0.265 1.948   # Fox, JPCB,102,8070,(98),flex.mdl CHCl3
-    pair_coeff @atom:br @atom:br lj/charmm/coul/long 0.420 2.02   # Junmei, 2010
-    pair_coeff @atom:i @atom:i lj/charmm/coul/long 0.50 2.15   # Junmei, 2010
-  } # (end of pair_coeffs)
-
-  write_once("In Settings") {
-    bond_coeff @bond:ow-hw harmonic 553.0 0.9572   # TIP3P_Water 1
-    bond_coeff @bond:hw-hw harmonic 553.0 1.5136   # TIP3P_Water 1
-    bond_coeff @bond:br-br harmonic 123.2 2.5420   # SOURCE1 4 0.0000
-    bond_coeff @bond:br-c1 harmonic 352.7 1.7870   # SOURCE2 4 0.0024
-    bond_coeff @bond:br-c2 harmonic 278.7 1.8830   # SOURCE1 31 0.0000
-    bond_coeff @bond:br-c harmonic 240.3 1.9460   # SOURCE2 2 0.0285
-    bond_coeff @bond:br-c3 harmonic 229.5 1.9660   # SOURCE1 100 0.0000
-    bond_coeff @bond:br-ca harmonic 269.6 1.8970   # SOURCE1 127 0.0058
-    bond_coeff @bond:br-cc harmonic 277.6 1.8847   # SOURCE4 39 0.0068
-    bond_coeff @bond:br-cx harmonic 261.4 1.9100   # SOURCE1 8 0.0000
-    bond_coeff @bond:br-i harmonic 142.4 2.6710   # SOURCE1 2 0.0245
-    bond_coeff @bond:br-n1 harmonic 330.4 1.8600   # SOUECE3 1
-    bond_coeff @bond:br-n2 harmonic 219.0 2.0380   # SOURCE3 5 0.1082
-    bond_coeff @bond:br-n harmonic 320.2 1.8730   # SOURCE3 4 0.0046
-    bond_coeff @bond:br-n3 harmonic 265.9 1.9520   # SOURCE3 2 0.0000
-    bond_coeff @bond:br-n4 harmonic 282.4 1.9260   # SOURCE3 3 0.0013
-    bond_coeff @bond:br-na harmonic 237.3 2.0020   # SOURCE3 7 0.2156
-    bond_coeff @bond:br-nh harmonic 270.9 1.9440   # SOURCE3 1 0.0000
-    bond_coeff @bond:br-no harmonic 191.0 2.1010   # SOURCE3 1 0.0000
-    bond_coeff @bond:br-o harmonic 278.9 1.8000   # SOUECE3 1
-    bond_coeff @bond:br-oh harmonic 237.2 1.8660   # SOURCE3 1 0.0000
-    bond_coeff @bond:br-os harmonic 225.6 1.8870   # SOURCE3 2 0.0000
-    bond_coeff @bond:br-p2 harmonic 174.3 2.2100   # SOURCE3 9 0.0510
-    bond_coeff @bond:br-p3 harmonic 167.0 2.2310   # SOURCE3 3 0.0101
-    bond_coeff @bond:br-p4 harmonic 188.8 2.1710   # SOUECE3 1
-    bond_coeff @bond:br-p5 harmonic 179.3 2.1960   # SOURCE3 3 0.0099
-    bond_coeff @bond:br-s harmonic 170.6 2.2200   # SOUECE3 1
-    bond_coeff @bond:br-s4 harmonic 134.3 2.3410   # SOURCE3 1 0.0000
-    bond_coeff @bond:br-s6 harmonic 172.7 2.2140   # SOURCE3 3 0.0443
-    bond_coeff @bond:br-sh harmonic 174.4 2.2090   # SOURCE3 1 0.0000
-    bond_coeff @bond:br-ss harmonic 176.6 2.2030   # SOURCE3 3 0.0035
-    bond_coeff @bond:c1-c1 harmonic 986.2 1.1810   # SOURCE1 265 0.0031
-    bond_coeff @bond:c1-c2 harmonic 625.0 1.3070   # SOURCE1 18 0.0000
-    bond_coeff @bond:c1-c3 harmonic 368.3 1.4700   # SOURCE1 215 0.0017
-    bond_coeff @bond:c1-ca harmonic 404.1 1.4400   # SOUECE3 1
-    bond_coeff @bond:c1-ce harmonic 607.4 1.3153   # SOURCE4 6 0.0086
-    bond_coeff @bond:c1-cg harmonic 845.8 1.2220   # SOURCE3 22 0.0101
-    bond_coeff @bond:c1-ch harmonic 845.8 1.2220   # SOURCE3 22 same_as_c1-cg
-    bond_coeff @bond:c1-cl harmonic 419.7 1.6310   # SOURCE2 6 0.0050
-    bond_coeff @bond:c1-cx harmonic 399.1 1.4440   # SOURCE1 38 0.0000
-    bond_coeff @bond:c1-f harmonic 469.4 1.2700   # SOURCE2 2 0.0085
-    bond_coeff @bond:c1-ha harmonic 375.9 1.0660   # SOURCE3 63 0.0035
-    bond_coeff @bond:c1-hc harmonic 385.6 1.0600   # SOUECE3 1
-    bond_coeff @bond:c1-i harmonic 318.8 1.9890   # SOURCE2 4 0.0032
-    bond_coeff @bond:c1-n1 harmonic 1014.5 1.1380   # SOURCE1 170 0.0055
-    bond_coeff @bond:c1-n2 harmonic 769.8 1.2100   # SOURCE3 5 0.0115
-    bond_coeff @bond:c1-n3 harmonic 409.8 1.3920   # SOURCE2 1 0.0000
-    bond_coeff @bond:c1-n4 harmonic 378.2 1.4170   # SOURCE3 3 0.0032
-    bond_coeff @bond:c1-n harmonic 503.0 1.3300   # SOUECE3 1
-    bond_coeff @bond:c1-na harmonic 452.0 1.3620   # SOURCE3 8 0.0034
-    bond_coeff @bond:c1-ne harmonic 803.3 1.1986   # SOURCE4 10 0.0088
-    bond_coeff @bond:c1-nf harmonic 803.3 1.1986   # SOURCE4 10 same_as_c1-ne
-    bond_coeff @bond:c1-nh harmonic 485.0 1.3408   # SOURCE4 11 0.0037
-    bond_coeff @bond:c1-no harmonic 393.0 1.4050   # SOURCE3 3 0.0005
-    bond_coeff @bond:c1-o harmonic 777.0 1.1660   # SOURCE2 9 0.0052
-    bond_coeff @bond:c1-oh harmonic 435.6 1.3260   # SOURCE3 1 0.0000
-    bond_coeff @bond:c1-os harmonic 437.1 1.3250   # SOURCE3 3 0.0148
-    bond_coeff @bond:c1-p2 harmonic 289.3 1.7700   # SOUECE3 1
-    bond_coeff @bond:c1-p3 harmonic 275.1 1.7900   # SOUECE3 1
-    bond_coeff @bond:c1-p4 harmonic 275.1 1.7900   # SOUECE3 1
-    bond_coeff @bond:c1-p5 harmonic 302.2 1.7530   # SOURCE3 2 0.0000
-    bond_coeff @bond:c1-s2 harmonic 410.0 1.5950   # SOURCE3 1 0.0000
-    bond_coeff @bond:c1-s harmonic 371.8 1.6300   # SOURCE1 14 0.0000
-    bond_coeff @bond:c1-s4 harmonic 272.9 1.7460   # SOURCE3 2 0.0000
-    bond_coeff @bond:c1-s6 harmonic 290.4 1.7220   # SOURCE3 2 0.0000
-    bond_coeff @bond:c1-sh harmonic 324.5 1.6800   # SOUECE3 1
-    bond_coeff @bond:c1-ss harmonic 325.4 1.6790   # SOURCE1 10 0.0000
-    bond_coeff @bond:c2-c2 harmonic 589.7 1.3240   # SOURCE1 974 0.0096
-    bond_coeff @bond:c2-c3 harmonic 328.3 1.5080   # SOURCE1 2536 0.0021
-    bond_coeff @bond:c2-ca harmonic 357.2 1.4800   # SOUECE3 1
-    bond_coeff @bond:c2-cc harmonic 522.6 1.3600   # SOURCE1 771 0.0185
-    bond_coeff @bond:c2-cd harmonic 522.6 1.3600   # SOURCE1 771 0.0185
-    bond_coeff @bond:c2-ce harmonic 560.5 1.3390   # SOURCE3 62 0.0128
-    bond_coeff @bond:c2-cf harmonic 560.5 1.3390   # SOURCE3 62 same_as_c2-ce
-    bond_coeff @bond:c2-cl harmonic 328.8 1.7220   # SOURCE1 163 0.0098
-    bond_coeff @bond:c2-cu harmonic 573.9 1.3320   # SOURCE2 1 0.0000
-    bond_coeff @bond:c2-cx harmonic 353.3 1.4836   # SOURCE4 26 0.0064
-    bond_coeff @bond:c2-cy harmonic 331.7 1.5046   # SOURCE4 9 0.0053
-    bond_coeff @bond:c2-f harmonic 368.7 1.3400   # SOURCE1 34 0.0000
-    bond_coeff @bond:c2-h4 harmonic 348.6 1.0840   # SOURCE3 40 0.0058
-    bond_coeff @bond:c2-h5 harmonic 338.0 1.0915   # SOURCE4 42 0.0017
-    bond_coeff @bond:c2-ha harmonic 344.3 1.0870   # SOURCE3 797 0.0046
-    bond_coeff @bond:c2-hc harmonic 344.3 1.0870   # SOURCE3 789 0.0046
-    bond_coeff @bond:c2-hx harmonic 350.1 1.0830   # SOURCE3 3 0.0008
-    bond_coeff @bond:c2-i harmonic 223.2 2.1530   # SOURCE3 2 0.0000
-    bond_coeff @bond:c2-n1 harmonic 546.0 1.3060   # SOURCE3 4 0.0161
-    bond_coeff @bond:c2-n2 harmonic 581.1 1.2880   # SOURCE1 103 0.0100
-    bond_coeff @bond:c2-n3 harmonic 486.3 1.3400   # SOUECE3 1
-    bond_coeff @bond:c2-n harmonic 390.5 1.4070   # SOURCE3 9 0.0124
-    bond_coeff @bond:c2-n4 harmonic 309.1 1.4820   # SOURCE3 5 0.0064
-    bond_coeff @bond:c2-na harmonic 411.1 1.3910   # SOURCE3 31 0.0289
-    bond_coeff @bond:c2-nc harmonic 533.0 1.3130   # SOURCE1 99 0.0095
-    bond_coeff @bond:c2-nd harmonic 533.0 1.3130   # SOURCE1 99 same_as_c2-nc
-    bond_coeff @bond:c2-ne harmonic 597.7 1.2800   # SOURCE3 37 0.0110
-    bond_coeff @bond:c2-nf harmonic 597.7 1.2800   # SOURCE3 37 same_as_c2-ne
-    bond_coeff @bond:c2-nh harmonic 462.6 1.3550   # SOURCE3 38 0.0413
-    bond_coeff @bond:c2-no harmonic 345.6 1.4457   # SOURCE4 7 0.0087
-    bond_coeff @bond:c2-o harmonic 623.6 1.2244   # SOURCE4 15 0.0036
-    bond_coeff @bond:c2-oh harmonic 425.4 1.3330   # SOURCE1 53 0.0000
-    bond_coeff @bond:c2-os harmonic 392.6 1.3570   # SOURCE1 315 0.0097
-    bond_coeff @bond:c2-p2 harmonic 375.9 1.6700   # SOURCE3 62 0.0147
-    bond_coeff @bond:c2-p3 harmonic 246.6 1.8340   # SOURCE3 5 0.0042
-    bond_coeff @bond:c2-p4 harmonic 254.0 1.8220   # SOUECE3 1
-    bond_coeff @bond:c2-p5 harmonic 228.2 1.8658   # SOURCE4 5 0.0025
-    bond_coeff @bond:c2-pe harmonic 355.3 1.6910   # SOURCE3 52 0.0542
-    bond_coeff @bond:c2-pf harmonic 355.3 1.6910   # SOURCE3 52 same_as_c2-pe
-    bond_coeff @bond:c2-s2 harmonic 393.1 1.6100   # SOURCE2 1 0.0000
-    bond_coeff @bond:c2-s harmonic 281.5 1.7340   # SOURCE3 4 0.0034
-    bond_coeff @bond:c2-s4 harmonic 263.2 1.7600   # SOUECE3 1
-    bond_coeff @bond:c2-s6 harmonic 263.2 1.7600   # SOUECE3 1
-    bond_coeff @bond:c2-sh harmonic 252.0 1.7771   # SOURCE4 5 0.0037
-    bond_coeff @bond:c2-ss harmonic 280.0 1.7360   # SOURCE1 209 0.0155
-    bond_coeff @bond:c3-c3 harmonic 303.1 1.5350   # SOURCE1 14664 0.0048
-    bond_coeff @bond:c3-ca harmonic 323.5 1.5130   # SOURCE1 1813 0.0000
-    bond_coeff @bond:c3-cc harmonic 337.3 1.4990   # SOURCE3 50 0.0096
-    bond_coeff @bond:c3-cd harmonic 337.3 1.4990   # SOURCE3 50 0.0096
-    bond_coeff @bond:c3-ce harmonic 331.3 1.5050   # SOURCE3 9 0.0024
-    bond_coeff @bond:c3-cf harmonic 331.3 1.5050   # SOURCE3 9 same_as_c3-ce
-    bond_coeff @bond:c3-cl harmonic 279.0 1.7860   # SOURCE1 267 0.0194
-    bond_coeff @bond:c3-cu harmonic 359.4 1.4780   # SOURCE1 7 0.0000
-    bond_coeff @bond:c3-cv harmonic 347.6 1.4890   # SOURCE1 11 0.0000
-    bond_coeff @bond:c3-cx harmonic 322.5 1.5140   # SOURCE1 712 0.0045
-    bond_coeff @bond:c3-cy harmonic 308.5 1.5290   # SOURCE1 376 0.0000
-    bond_coeff @bond:c3-f harmonic 363.8 1.3440   # SOURCE1 617 0.0281
-    bond_coeff @bond:c3-h1 harmonic 335.9 1.0930   # SOURCE3 2175 0.0082
-    bond_coeff @bond:c3-h2 harmonic 326.4 1.1000   # SOURCE3 66 0.0280
-    bond_coeff @bond:c3-h3 harmonic 333.4 1.0948   # SOURCE4 25 0.0026
-    bond_coeff @bond:c3-hc harmonic 337.3 1.0920   # SOURCE3 2815 0.0059
-    bond_coeff @bond:c3-hx harmonic 338.7 1.0910   # SOURCE3 146 0.0066
-    bond_coeff @bond:c3-i harmonic 219.1 2.1620   # SOURCE1 15 0.0000
-    bond_coeff @bond:c3-n1 harmonic 325.1 1.4700   # SOURCE3 0
-    bond_coeff @bond:c3-n2 harmonic 313.8 1.4770   # SOURCE1 129 0.0138
-    bond_coeff @bond:c3-n harmonic 330.6 1.4600   # SOURCE1 187 0.0079
-    bond_coeff @bond:c3-n3 harmonic 320.6 1.4700   # SOURCE1 1678 0.0017
-    bond_coeff @bond:c3-n4 harmonic 293.6 1.4990   # SOURCE1 1370 0.0000
-    bond_coeff @bond:c3-na harmonic 334.7 1.4560   # SOURCE3 23 0.0119
-    bond_coeff @bond:c3-nc harmonic 334.7 1.4560   # SOURCE3 9 0.0109
-    bond_coeff @bond:c3-nd harmonic 334.7 1.4560   # SOURCE3 9 same_as_c3-nc
-    bond_coeff @bond:c3-nh harmonic 332.7 1.4580   # SOURCE3 27 0.0085
-    bond_coeff @bond:c3-no harmonic 265.4 1.5330   # SOURCE1 83 0.0212
-    bond_coeff @bond:c3-o harmonic 449.9 1.3165   # SOURCE4 8 0.0193
-    bond_coeff @bond:c3-oh harmonic 314.1 1.4260   # SOURCE1 914 0.0129
-    bond_coeff @bond:c3-os harmonic 301.5 1.4390   # SOURCE1 3123 0.0126
-    bond_coeff @bond:c3-p2 harmonic 234.3 1.8550   # SOURCE3 9 0.0125
-    bond_coeff @bond:c3-p3 harmonic 240.6 1.8440   # SOURCE3 109 0.0107
-    bond_coeff @bond:c3-p4 harmonic 247.2 1.8330   # SOURCE3 29 0.0138
-    bond_coeff @bond:c3-p5 harmonic 259.7 1.8130   # SOURCE1 84 0.0000
-    bond_coeff @bond:c3-px harmonic 252.7 1.8240   # SOURCE3 28 0.0098
-    bond_coeff @bond:c3-py harmonic 259.7 1.8130   # SOURCE3 13 0.0163
-    bond_coeff @bond:c3-s harmonic 212.9 1.8450   # SOURCE3 4 0.0185
-    bond_coeff @bond:c3-s4 harmonic 233.8 1.8070   # SOURCE1 139 0.0023
-    bond_coeff @bond:c3-s6 harmonic 254.0 1.7740   # SOURCE1 118 0.0103
-    bond_coeff @bond:c3-sh harmonic 225.3 1.8220   # SOURCE3 12 0.0051
-    bond_coeff @bond:c3-ss harmonic 225.8 1.8210   # SOURCE1 358 0.0075
-    bond_coeff @bond:c3-sx harmonic 232.6 1.8090   # SOURCE3 30 0.0067
-    bond_coeff @bond:c3-sy harmonic 248.9 1.7820   # SOURCE3 31 0.0039
-    bond_coeff @bond:ca-ca harmonic 478.4 1.3870   # SOURCE1 6228 0.0147
-    bond_coeff @bond:ca-cc harmonic 411.7 1.4340   # SOURCE1 80 0.0000
-    bond_coeff @bond:ca-cd harmonic 411.7 1.4340   # SOURCE1 80 0.0000
-    bond_coeff @bond:ca-ce harmonic 366.0 1.4720   # SOURCE1 71 0.0030
-    bond_coeff @bond:ca-cf harmonic 366.0 1.4720   # SOURCE1 71 0.0030
-    bond_coeff @bond:ca-cg harmonic 406.6 1.4380   # SOURCE1 71 0.0045
-    bond_coeff @bond:ca-ch harmonic 406.6 1.4380   # SOURCE1 71 0.0045
-    bond_coeff @bond:ca-cl harmonic 322.8 1.7290   # SOURCE1 704 0.0095
-    bond_coeff @bond:ca-cp harmonic 461.8 1.3980   # CORR 28
-    bond_coeff @bond:ca-cq harmonic 461.8 1.3980   # CORR 28
-    bond_coeff @bond:ca-cx harmonic 350.8 1.4860   # SOURCE1 98 0.0118
-    bond_coeff @bond:ca-cy harmonic 323.0 1.5135   # SOURCE4 8 0.0043
-    bond_coeff @bond:ca-f harmonic 363.8 1.3440   # SOURCE1 205 0.0089
-    bond_coeff @bond:ca-h4 harmonic 342.9 1.0880   # SOURCE3 57 0.0026
-    bond_coeff @bond:ca-h5 harmonic 347.2 1.0850   # SOURCE3 15 0.0048
-    bond_coeff @bond:ca-ha harmonic 344.3 1.0870   # SOURCE3 1496 0.0045
-    bond_coeff @bond:ca-i harmonic 252.4 2.0950   # SOURCE1 51 0.0000
-    bond_coeff @bond:ca-n1 harmonic 398.1 1.4000   # SOURCE3 0
-    bond_coeff @bond:ca-n2 harmonic 551.6 1.3030   # SOURCE4 7 0.0058
-    bond_coeff @bond:ca-n harmonic 372.3 1.4220   # SOURCE3 9 0.0098
-    bond_coeff @bond:ca-n4 harmonic 325.6 1.4650   # SOURCE1 23 0.0000
-    bond_coeff @bond:ca-na harmonic 470.3 1.3500   # SOURCE1 150 0.0103
-    bond_coeff @bond:ca-nb harmonic 483.1 1.3420   # SOURCE3 104 0.0076
-    bond_coeff @bond:ca-nc harmonic 492.9 1.3360   # SOURCE1 1826 0.0020
-    bond_coeff @bond:ca-nd harmonic 492.9 1.3360   # SOURCE1 1826 0.0020
-    bond_coeff @bond:ca-ne harmonic 361.8 1.4310   # SOURCE1 52 0.0000
-    bond_coeff @bond:ca-nf harmonic 361.8 1.4310   # SOURCE1 52 0.0000
-    bond_coeff @bond:ca-nh harmonic 449.0 1.3640   # SOURCE1 137 0.0085
-    bond_coeff @bond:ca-no harmonic 322.6 1.4680   # SOURCE1 556 0.0000
-    bond_coeff @bond:ca-o harmonic 610.0 1.2304   # SOURCE4 5 0.0026
-    bond_coeff @bond:ca-oh harmonic 386.1 1.3620   # SOURCE1 551 0.0000
-    bond_coeff @bond:ca-os harmonic 372.4 1.3730   # SOURCE1 1092 0.0071
-    bond_coeff @bond:ca-p2 harmonic 243.0 1.8400   # SOUECE3 1
-    bond_coeff @bond:ca-p3 harmonic 252.7 1.8240   # SOURCE1 145 0.0187
-    bond_coeff @bond:ca-p4 harmonic 264.3 1.8060   # SOUECE3 1
-    bond_coeff @bond:ca-p5 harmonic 271.6 1.7950   # SOURCE1 571 0.0028
-    bond_coeff @bond:ca-pe harmonic 249.6 1.8290   # SOURCE3 10 0.0042
-    bond_coeff @bond:ca-pf harmonic 249.6 1.8290   # SOURCE3 10 0.0042
-    bond_coeff @bond:ca-px harmonic 252.1 1.8250   # SOURCE3 5 0.0168
-    bond_coeff @bond:ca-py harmonic 268.3 1.7999   # SOURCE4 5 0.0072
-    bond_coeff @bond:ca-s harmonic 277.9 1.7390   # SOURCE3 2 0.0000
-    bond_coeff @bond:ca-s4 harmonic 245.2 1.7880   # SOURCE1 51 0.0048
-    bond_coeff @bond:ca-s6 harmonic 263.9 1.7590   # SOURCE1 229 0.0036
-    bond_coeff @bond:ca-sh harmonic 251.3 1.7783   # SOURCE4 12 0.0041
-    bond_coeff @bond:ca-ss harmonic 256.6 1.7700   # SOURCE1 297 0.0041
-    bond_coeff @bond:ca-sx harmonic 223.5 1.8252   # SOURCE4 24 0.0032
-    bond_coeff @bond:ca-sy harmonic 247.7 1.7840   # SOURCE3 13 0.0094
-    bond_coeff @bond:c-c1 harmonic 379.8 1.4600   # SOUECE3 1
-    bond_coeff @bond:c-c2 harmonic 449.9 1.4060   # SOURCE3 2 0.0370
-    bond_coeff @bond:c-c harmonic 290.1 1.5500   # SOURCE1 31 0.0100
-    bond_coeff @bond:c-c3 harmonic 328.3 1.5080   # SOURCE1 2949 0.0060
-    bond_coeff @bond:c-ca harmonic 349.7 1.4870   # SOURCE1 480 0.0055
-    bond_coeff @bond:c-cc harmonic 377.4 1.4620   # SOURCE3 132 0.0210
-    bond_coeff @bond:cc-cc harmonic 418.3 1.4290   # SOURCE1 740 0.0069
-    bond_coeff @bond:cc-cd harmonic 504.0 1.3710   # SOURCE3 523 0.0217
-    bond_coeff @bond:cc-ce harmonic 387.9 1.4532   # CORR 249
-    bond_coeff @bond:cc-cf harmonic 511.3 1.3666   # CORR 70
-    bond_coeff @bond:cc-cg harmonic 420.9 1.4270   # SOURCE1 560 0.0000
-    bond_coeff @bond:cc-ch harmonic 420.9 1.4270   # SOURCE1 560 0.0000
-    bond_coeff @bond:cc-cl harmonic 317.1 1.7359   # CORR 66
-    bond_coeff @bond:cc-cx harmonic 366.6 1.4715   # CORR 24
-    bond_coeff @bond:c-cd harmonic 377.4 1.4620   # SOURCE3 132 0.0210
-    bond_coeff @bond:c-ce harmonic 363.8 1.4740   # SOURCE1 601 0.0105
-    bond_coeff @bond:c-cf harmonic 363.8 1.4740   # SOURCE1 601 0.0105
-    bond_coeff @bond:cc-f harmonic 368.6 1.3401   # SOURCE4 24 0.0034
-    bond_coeff @bond:c-cg harmonic 389.3 1.4520   # SOURCE3 2 0.0000
-    bond_coeff @bond:c-ch harmonic 389.3 1.4520   # SOURCE3 2 same_as_c-cg
-    bond_coeff @bond:cc-h4 harmonic 350.1 1.0830   # SOURCE3 599 0.0037
-    bond_coeff @bond:cc-h5 harmonic 356.0 1.0790   # SOURCE3 40 0.0051
-    bond_coeff @bond:cc-ha harmonic 347.2 1.0850   # SOURCE3 740 0.0039
-    bond_coeff @bond:c-cl harmonic 293.5 1.7660   # SOURCE3 6 0.0250
-    bond_coeff @bond:cc-n2 harmonic 573.8 1.2917   # CORR 81
-    bond_coeff @bond:cc-n harmonic 426.0 1.3800   # SOURCE3 56 0.0109
-    bond_coeff @bond:cc-n4 harmonic 299.0 1.4930   # SOURCE4 7 0.0148
-    bond_coeff @bond:cc-na harmonic 438.8 1.3710   # SOURCE3 440 0.0144
-    bond_coeff @bond:cc-nc harmonic 431.6 1.3760   # SOURCE1 88 0.0000
-    bond_coeff @bond:cc-nd harmonic 494.6 1.3350   # SOURCE3 203 0.0239
-    bond_coeff @bond:cc-ne harmonic 427.4 1.3790   # SOURCE4 30 0.0126
-    bond_coeff @bond:cc-nf harmonic 565.4 1.2960   # CORR 23
-    bond_coeff @bond:cc-nh harmonic 449.0 1.3640   # SOURCE3 6 0.0040
-    bond_coeff @bond:cc-no harmonic 367.4 1.4262   # SOURCE4 133 0.0061
-    bond_coeff @bond:cc-oh harmonic 408.5 1.3451   # CORR 121
-    bond_coeff @bond:cc-os harmonic 376.1 1.3700   # SOURCE3 86 0.0192
-    bond_coeff @bond:cc-pd harmonic 318.2 1.7330   # SOURCE3 84 0.0161
-    bond_coeff @bond:cc-sh harmonic 257.9 1.7681   # SOURCE4 8 0.0027
-    bond_coeff @bond:cc-ss harmonic 279.3 1.7370   # SOURCE3 52 0.0194
-    bond_coeff @bond:cc-sx harmonic 231.3 1.8113   # SOURCE4 16 0.0050
-    bond_coeff @bond:cc-sy harmonic 248.1 1.7834   # CORR 55
-    bond_coeff @bond:c-cu harmonic 441.4 1.4120   # SOURCE2 1 0.0000
-    bond_coeff @bond:c-cx harmonic 350.8 1.4860   # SOURCE1 105 0.0000
-    bond_coeff @bond:c-cy harmonic 308.5 1.5290   # SOURCE1 18 0.0000
-    bond_coeff @bond:cd-cd harmonic 418.3 1.4290   # SOURCE1 740 0.0069
-    bond_coeff @bond:cd-ce harmonic 511.3 1.3666   # CORR 70
-    bond_coeff @bond:cd-cf harmonic 387.9 1.4532   # CORR 249
-    bond_coeff @bond:cd-cg harmonic 420.9 1.4270   # SOURCE1 560 0.0000
-    bond_coeff @bond:cd-ch harmonic 420.9 1.4270   # SOURCE1 560 0.0000
-    bond_coeff @bond:cd-cl harmonic 317.1 1.7359   # CORR 66
-    bond_coeff @bond:cd-cx harmonic 366.6 1.4715   # CORR 24
-    bond_coeff @bond:cd-cy harmonic 330.9 1.5054   # SOURCE4 10 0.0008
-    bond_coeff @bond:cd-h4 harmonic 350.1 1.0830   # SOURCE3 599 0.0037
-    bond_coeff @bond:cd-h5 harmonic 356.0 1.0790   # SOURCE3 40 0.0051
-    bond_coeff @bond:cd-ha harmonic 347.2 1.0850   # SOURCE3 740 0.0039
-    bond_coeff @bond:cd-n2 harmonic 573.8 1.2917   # CORR 81
-    bond_coeff @bond:cd-n harmonic 426.0 1.3800   # SOURCE3 56 0.0109
-    bond_coeff @bond:cd-na harmonic 438.8 1.3710   # SOURCE3 440 0.0144
-    bond_coeff @bond:cd-nc harmonic 494.6 1.3350   # SOURCE3 203 0.0239
-    bond_coeff @bond:cd-nd harmonic 431.6 1.3760   # SOURCE1 88 0.0000
-    bond_coeff @bond:cd-ne harmonic 565.4 1.2960   # CORR 23
-    bond_coeff @bond:cd-nh harmonic 449.0 1.3640   # SOURCE3 6 0.0040
-    bond_coeff @bond:cd-oh harmonic 408.5 1.3451   # CORR 121
-    bond_coeff @bond:cd-os harmonic 376.1 1.3700   # SOURCE3 86 0.0192
-    bond_coeff @bond:cd-pc harmonic 318.2 1.7330   # SOURCE3 84 same_as_cc-pd
-    bond_coeff @bond:cd-ss harmonic 279.3 1.7370   # SOURCE3 52 0.0194
-    bond_coeff @bond:cd-sy harmonic 248.1 1.7834   # CORR 55
-    bond_coeff @bond:ce-ce harmonic 390.5 1.4510   # SOURCE1 66 0.0060
-    bond_coeff @bond:ce-cf harmonic 562.4 1.3380   # SOURCE1 543 0.0045
-    bond_coeff @bond:ce-cg harmonic 415.6 1.4310   # SOURCE1 22 0.0000
-    bond_coeff @bond:ce-ch harmonic 415.6 1.4310   # SOURCE1 22 0.0000
-    bond_coeff @bond:ce-cl harmonic 292.6 1.7671   # SOURCE4 24 0.0062
-    bond_coeff @bond:ce-cx harmonic 337.0 1.4993   # SOURCE4 5 0.0066
-    bond_coeff @bond:ce-cy harmonic 323.0 1.5135   # SOURCE4 17 0.0024
-    bond_coeff @bond:ce-h4 harmonic 337.4 1.0919   # CORR 144
-    bond_coeff @bond:ce-ha harmonic 341.5 1.0890   # SOURCE3 55 0.0056
-    bond_coeff @bond:ce-n1 harmonic 536.1 1.3113   # CORR 13
-    bond_coeff @bond:ce-n2 harmonic 599.8 1.2790   # SOURCE1 75 0.0000
-    bond_coeff @bond:ce-n harmonic 368.9 1.4249   # CORR 136
-    bond_coeff @bond:ce-na harmonic 373.8 1.4207   # SOURCE4 5 0.0051
-    bond_coeff @bond:ce-ne harmonic 381.8 1.4140   # SOURCE3 7 0.0103
-    bond_coeff @bond:ce-nf harmonic 574.0 1.2916   # CORR 42
-    bond_coeff @bond:ce-nh harmonic 412.3 1.3901   # CORR 168
-    bond_coeff @bond:ce-oh harmonic 402.9 1.3493   # CORR 37
-    bond_coeff @bond:ce-os harmonic 372.8 1.3727   # CORR 45
-    bond_coeff @bond:ce-p2 harmonic 259.1 1.8140   # SOUECE3 1
-    bond_coeff @bond:ce-pe harmonic 256.5 1.8180   # SOURCE3 8 0.0108
-    bond_coeff @bond:ce-px harmonic 254.6 1.8210   # SOURCE3 6 0.0046
-    bond_coeff @bond:ce-py harmonic 272.3 1.7940   # SOURCE3 5 0.0045
-    bond_coeff @bond:ce-s harmonic 324.5 1.6800   # SOUECE3 1
-    bond_coeff @bond:ce-ss harmonic 243.6 1.7906   # SOURCE4 10 0.0064
-    bond_coeff @bond:ce-sx harmonic 239.7 1.7970   # SOURCE3 5 0.0082
-    bond_coeff @bond:ce-sy harmonic 248.9 1.7820   # SOURCE3 5 0.0114
-    bond_coeff @bond:c-f harmonic 387.9 1.3250   # SOURCE2 6 0.0147
-    bond_coeff @bond:cf-cf harmonic 390.5 1.4510   # SOURCE1 66 0.0060
-    bond_coeff @bond:cf-cg harmonic 415.6 1.4310   # SOURCE1 22 0.0000
-    bond_coeff @bond:cf-ch harmonic 415.6 1.4310   # SOURCE1 22 0.0000
-    bond_coeff @bond:cf-h4 harmonic 337.4 1.0919   # CORR 144
-    bond_coeff @bond:cf-ha harmonic 341.5 1.0890   # SOURCE3 55 0.0056
-    bond_coeff @bond:cf-n1 harmonic 536.1 1.3113   # CORR 13
-    bond_coeff @bond:cf-n2 harmonic 599.8 1.2790   # SOURCE1 75 same_as_ce-n2
-    bond_coeff @bond:cf-n harmonic 368.9 1.4249   # CORR 136
-    bond_coeff @bond:cf-ne harmonic 574.0 1.2916   # CORR 42
-    bond_coeff @bond:cf-nf harmonic 381.8 1.4140   # SOURCE3 7 same_as_ce-ne
-    bond_coeff @bond:cf-nh harmonic 412.3 1.3901   # CORR 168
-    bond_coeff @bond:cf-oh harmonic 402.9 1.3493   # CORR 37
-    bond_coeff @bond:cf-os harmonic 372.8 1.3727   # CORR 45
-    bond_coeff @bond:cf-p2 harmonic 259.1 1.8140   # SOUECE3 1 same_as_ce-p2
-    bond_coeff @bond:cf-pf harmonic 256.5 1.8180   # SOURCE3 8 same_as_ce-pe
-    bond_coeff @bond:cf-px harmonic 254.6 1.8210   # SOURCE3 6 same_as_ce-px
-    bond_coeff @bond:cf-py harmonic 272.3 1.7940   # SOURCE3 5 same_as_ce-py
-    bond_coeff @bond:cf-s harmonic 324.5 1.6800   # SOUECE3 1 same_as_ce-s
-    bond_coeff @bond:cf-sx harmonic 239.7 1.7970   # SOURCE3 5 same_as_ce-sx
-    bond_coeff @bond:cf-sy harmonic 248.9 1.7820   # SOURCE3 5 same_as_ce-sy
-    bond_coeff @bond:cg-cg harmonic 494.2 1.3770   # SOURCE1 42 0.0000
-    bond_coeff @bond:cg-ch harmonic 949.5 1.1910   # SOURCE1 80 0.0015
-    bond_coeff @bond:cg-n1 harmonic 994.7 1.1430   # SOURCE1 316 0.0018
-    bond_coeff @bond:cg-ne harmonic 509.5 1.3262   # SOURCE4 17 0.0009
-    bond_coeff @bond:cg-pe harmonic 429.8 1.6210   # SOURCE3 11 0.2008
-    bond_coeff @bond:c-h4 harmonic 310.5 1.1123   # SOURCE4 125 0.0023
-    bond_coeff @bond:c-h5 harmonic 319.4 1.1053   # SOURCE4 42 0.0028
-    bond_coeff @bond:c-ha harmonic 325.1 1.1010   # SOURCE3 53 0.0102
-    bond_coeff @bond:ch-ch harmonic 494.2 1.3770   # SOURCE1 42 0.0000
-    bond_coeff @bond:ch-n1 harmonic 994.7 1.1430   # SOURCE1 316 0.0018
-    bond_coeff @bond:ch-nf harmonic 509.5 1.3262   # SOURCE4 17 same_as_cg-ne
-    bond_coeff @bond:ch-pf harmonic 429.8 1.6210   # SOURCE3 11 same_as_cg-pe
-    bond_coeff @bond:c-i harmonic 198.9 2.2090   # SOURCE3 4 0.0365
-    bond_coeff @bond:cl-cl harmonic 143.3 2.2670   # SOURCE1 2 0.0395
-    bond_coeff @bond:cl-cx harmonic 301.8 1.7550   # SOURCE1 64 0.0000
-    bond_coeff @bond:cl-cy harmonic 292.0 1.7680   # SOURCE2 2 0.0070
-    bond_coeff @bond:cl-f harmonic 298.6 1.6480   # SOURCE2 2 0.0500
-    bond_coeff @bond:cl-i harmonic 163.5 2.5500   # SOURCE1 6 0.0893
-    bond_coeff @bond:cl-n1 harmonic 431.6 1.6300   # SOUECE3 1
-    bond_coeff @bond:cl-n2 harmonic 263.4 1.8190   # SOURCE3 6 0.1020
-    bond_coeff @bond:cl-n3 harmonic 290.4 1.7800   # SOURCE4 5 0.0021
-    bond_coeff @bond:cl-n harmonic 344.2 1.7140   # SOURCE4 5 0.0005
-    bond_coeff @bond:cl-n4 harmonic 311.1 1.7530   # SOURCE3 4 0.0098
-    bond_coeff @bond:cl-na harmonic 253.2 1.8350   # SOURCE3 7 0.2083
-    bond_coeff @bond:cl-nh harmonic 303.2 1.7630   # SOURCE3 1 0.0000
-    bond_coeff @bond:cl-no harmonic 250.1 1.8400   # SOURCE2 1 0.0000
-    bond_coeff @bond:cl-o harmonic 557.6 1.4830   # SOURCE3 4 0.0000
-    bond_coeff @bond:cl-oh harmonic 309.7 1.6900   # SOURCE2 1 0.0000
-    bond_coeff @bond:cl-os harmonic 278.8 1.7300   # SOURCE3 4 0.0000
-    bond_coeff @bond:cl-p2 harmonic 217.5 2.0700   # SOURCE3 6 0.0108
-    bond_coeff @bond:cl-p3 harmonic 249.4 2.0080   # SOURCE1 111 0.0000
-    bond_coeff @bond:cl-p4 harmonic 249.4 2.0080   # SOURCE1 111 0.0000
-    bond_coeff @bond:cl-p5 harmonic 249.4 2.0080   # SOURCE1 111 0.0000
-    bond_coeff @bond:cl-pb harmonic 255.6 1.9970   # SOURCE1 46 0.0000
-    bond_coeff @bond:cl-s harmonic 208.7 2.0720   # SOURCE1 6 0.0000
-    bond_coeff @bond:cl-s2 harmonic 172.7 2.1610   # SOURCE2 1 0.0000
-    bond_coeff @bond:cl-s4 harmonic 208.7 2.0720   # SOURCE1 6 0.0000
-    bond_coeff @bond:cl-s6 harmonic 208.7 2.0720   # SOURCE1 6 0.0000
-    bond_coeff @bond:cl-sh harmonic 208.7 2.0720   # SOURCE1 6 0.0000
-    bond_coeff @bond:cl-ss harmonic 208.7 2.0720   # SOURCE1 6 0.0000
-    bond_coeff @bond:cl-sx harmonic 208.7 2.0720   # SOURCE1 6 0.0000
-    bond_coeff @bond:cl-sy harmonic 208.7 2.0720   # SOURCE1 6 0.0000
-    bond_coeff @bond:c-n2 harmonic 374.6 1.4200   # SOUECE3 1
-    bond_coeff @bond:c-n4 harmonic 255.5 1.5460   # SOURCE3 4 0.0388
-    bond_coeff @bond:c-n harmonic 478.2 1.3450   # SOURCE1 1235 0.0215
-    bond_coeff @bond:c-nc harmonic 412.1 1.3906   # CORR 124
-    bond_coeff @bond:c-nd harmonic 412.1 1.3906   # CORR 124
-    bond_coeff @bond:c-ne harmonic 408.2 1.3932   # CORR 52
-    bond_coeff @bond:c-nf harmonic 408.2 1.3932   # CORR 52
-    bond_coeff @bond:c-no harmonic 260.1 1.5400   # SOUECE3 1
-    bond_coeff @bond:c-o harmonic 648.0 1.2140   # SOURCE1 3682 0.0165
-    bond_coeff @bond:c-oh harmonic 466.4 1.3060   # SOURCE1 271 0.0041
-    bond_coeff @bond:c-os harmonic 411.3 1.3430   # SOURCE1 1044 0.0171
-    bond_coeff @bond:c-p2 harmonic 210.3 1.9000   # SOUECE3 1
-    bond_coeff @bond:c-p3 harmonic 219.0 1.8830   # SOURCE3 6 0.0129
-    bond_coeff @bond:c-p4 harmonic 220.6 1.8800   # SOUECE3 1
-    bond_coeff @bond:c-p5 harmonic 219.8 1.8815   # SOURCE4 11 0.0078
-    bond_coeff @bond:cp-cp harmonic 346.5 1.4900   # SOURCE1 242 0.0010
-    bond_coeff @bond:cp-cq harmonic 419.3 1.4282   # SOURCE4 7 0.0034
-    bond_coeff @bond:c-pe harmonic 204.9 1.9110   # SOURCE3 3 0.0025
-    bond_coeff @bond:c-pf harmonic 204.9 1.9110   # SOURCE3 3 same_as_c-pe
-    bond_coeff @bond:cp-na harmonic 420.5 1.3840   # SOURCE4 7 0.0181
-    bond_coeff @bond:cp-nb harmonic 486.7 1.3398   # SOURCE4 70 0.0062
-    bond_coeff @bond:c-px harmonic 208.3 1.9040   # SOURCE3 1 0.0000
-    bond_coeff @bond:c-py harmonic 227.6 1.8670   # SOURCE3 6 0.0199
-    bond_coeff @bond:cq-cq harmonic 346.5 1.4900   # SOURCE1 242 0.0010
-    bond_coeff @bond:c-s harmonic 328.9 1.6750   # SOURCE1 401 0.0128
-    bond_coeff @bond:c-s4 harmonic 200.4 1.8700   # SOUECE3 1
-    bond_coeff @bond:c-s6 harmonic 200.4 1.8700   # SOUECE3 1
-    bond_coeff @bond:c-sh harmonic 249.6 1.7810   # SOURCE3 6 0.0171
-    bond_coeff @bond:c-ss harmonic 261.9 1.7620   # SOURCE1 20 0.0000
-    bond_coeff @bond:c-sx harmonic 193.3 1.8850   # SOURCE3 5 0.0088
-    bond_coeff @bond:c-sy harmonic 202.8 1.8650   # SOURCE3 5 0.0085
-    bond_coeff @bond:cu-cu harmonic 653.7 1.2940   # SOURCE1 10 0.0000
-    bond_coeff @bond:cu-cx harmonic 327.3 1.5090   # SOURCE1 20 0.0000
-    bond_coeff @bond:cu-ha harmonic 353.0 1.0810   # SOURCE2 3 0.0111
-    bond_coeff @bond:cv-cv harmonic 568.1 1.3350   # SOURCE1 25 0.0000
-    bond_coeff @bond:cv-cy harmonic 323.5 1.5130   # SOURCE1 50 0.0000
-    bond_coeff @bond:cv-ha harmonic 344.3 1.0870   # SOURCE3 2 0.0000
-    bond_coeff @bond:cx-cv harmonic 328.3 1.5080   # SOURCE1 2536 as
-    bond_coeff @bond:cx-cx harmonic 337.3 1.4990   # SOURCE1 1204 0.0183
-    bond_coeff @bond:cx-cy harmonic 321.5 1.5150   # SOURCE3 2 0.0000
-    bond_coeff @bond:cx-f harmonic 347.2 1.3580   # SOURCE2 3 0.0050
-    bond_coeff @bond:cx-h1 harmonic 344.3 1.0870   # SOURCE3 10 0.0017
-    bond_coeff @bond:cx-h2 harmonic 350.1 1.0830   # SOURCE3 2 0.0000
-    bond_coeff @bond:cx-hc harmonic 345.8 1.0860   # SOURCE3 44 0.0011
-    bond_coeff @bond:cx-hx harmonic 347.2 1.0850   # SOURCE4 5 0.0002
-    bond_coeff @bond:cx-n2 harmonic 309.1 1.4820   # SOURCE3 2 0.0000
-    bond_coeff @bond:cx-n3 harmonic 318.7 1.4720   # SOURCE1 134 0.0000
-    bond_coeff @bond:cx-n harmonic 350.6 1.4411   # SOURCE4 11 0.0092
-    bond_coeff @bond:cx-na harmonic 329.0 1.4616   # SOURCE4 11 0.0016
-    bond_coeff @bond:cx-nh harmonic 336.7 1.4541   # SOURCE4 83 0.0076
-    bond_coeff @bond:cx-oh harmonic 387.4 1.3610   # SOURCE3 3 0.0018
-    bond_coeff @bond:cx-os harmonic 320.1 1.4200   # SOURCE3 7 0.0222
-    bond_coeff @bond:cx-p3 harmonic 227.6 1.8670   # SOURCE2 1 0.0000
-    bond_coeff @bond:cx-s4 harmonic 225.3 1.8220   # SOURCE2 1 0.0000
-    bond_coeff @bond:cx-s6 harmonic 283.7 1.7310   # SOURCE2 1 0.0000
-    bond_coeff @bond:cx-ss harmonic 229.2 1.8150   # SOURCE2 1 0.0000
-    bond_coeff @bond:cy-cy harmonic 286.8 1.5540   # SOURCE1 742 0.0041
-    bond_coeff @bond:cy-f harmonic 355.5 1.3509   # SOURCE4 8 0.0047
-    bond_coeff @bond:cy-h1 harmonic 330.4 1.0970   # SOURCE3 17 0.0058
-    bond_coeff @bond:cy-h2 harmonic 335.8 1.0931   # SOURCE4 80 0.0019
-    bond_coeff @bond:cy-hc harmonic 334.5 1.0940   # SOURCE3 63 0.0014
-    bond_coeff @bond:cy-n harmonic 321.3 1.4693   # SOURCE4 250 0.0102
-    bond_coeff @bond:cy-n3 harmonic 307.2 1.4840   # SOURCE1 21 0.0000
-    bond_coeff @bond:cy-oh harmonic 325.2 1.4150   # SOURCE3 2 0.0000
-    bond_coeff @bond:cy-os harmonic 308.6 1.4316   # SOURCE4 23 0.0136
-    bond_coeff @bond:cy-s6 harmonic 209.6 1.8514   # SOURCE4 9 0.0166
-    bond_coeff @bond:cy-ss harmonic 211.3 1.8481   # SOURCE4 78 0.0080
-    bond_coeff @bond:cz-nh harmonic 487.8 1.3391   # SOURCE4 32 0.0045
-    bond_coeff @bond:f-n1 harmonic 375.7 1.4100   # SOUECE3 1
-    bond_coeff @bond:f-n2 harmonic 337.5 1.4440   # SOURCE3 5 0.0377
-    bond_coeff @bond:f-n3 harmonic 380.6 1.4060   # SOURCE1 9 0.0000
-    bond_coeff @bond:f-n harmonic 391.7 1.3970   # SOURCE3 3 0.0112
-    bond_coeff @bond:f-n4 harmonic 526.8 1.3080   # SOURCE3 2 0.0000
-    bond_coeff @bond:f-na harmonic 374.5 1.4110   # SOURCE3 7 0.0611
-    bond_coeff @bond:f-nh harmonic 357.1 1.4260   # SOURCE3 3 0.0085
-    bond_coeff @bond:f-no harmonic 314.4 1.4670   # SOURCE2 1 0.0000
-    bond_coeff @bond:f-o harmonic 442.2 1.3300   # SOUECE3 1
-    bond_coeff @bond:f-oh harmonic 305.4 1.4440   # SOURCE3 1 0.0000
-    bond_coeff @bond:f-os harmonic 326.2 1.4230   # SOURCE3 2 0.0000
-    bond_coeff @bond:f-p2 harmonic 287.3 1.5360   # SOURCE3 7 0.2054
-    bond_coeff @bond:f-p3 harmonic 254.5 1.5780   # SOURCE2 8 0.0103
-    bond_coeff @bond:f-p4 harmonic 246.0 1.5900   # SOUECE3 1
-    bond_coeff @bond:f-p5 harmonic 253.8 1.5790   # SOURCE1 72 0.0000
-    bond_coeff @bond:f-s2 harmonic 244.4 1.6430   # SOURCE2 1 0.0000
-    bond_coeff @bond:f-s harmonic 233.3 1.6600   # SOUECE3 1
-    bond_coeff @bond:f-s4 harmonic 282.4 1.5910   # SOURCE2 4 0.0065
-    bond_coeff @bond:f-s6 harmonic 312.1 1.5560   # SOURCE2 5 0.0220
-    bond_coeff @bond:f-sh harmonic 240.4 1.6490   # SOURCE3 1 0.0000
-    bond_coeff @bond:f-ss harmonic 250.5 1.6340   # SOURCE3 3 0.0156
-    bond_coeff @bond:hn-n1 harmonic 455.1 0.9860   # SOURCE2 1 0.0000
-    bond_coeff @bond:hn-n2 harmonic 375.5 1.0290   # SOURCE3 108 0.0096
-    bond_coeff @bond:hn-n3 harmonic 394.1 1.0180   # SOURCE3 157 0.0086
-    bond_coeff @bond:hn-n harmonic 410.2 1.0090   # SOURCE3 149 0.0098
-    bond_coeff @bond:hn-n4 harmonic 369.0 1.0330   # SOURCE3 264 0.0082
-    bond_coeff @bond:hn-na harmonic 406.6 1.0110   # SOURCE3 46 0.0107
-    bond_coeff @bond:hn-nh harmonic 401.2 1.0140   # SOURCE3 209 0.0091
-    bond_coeff @bond:hn-no harmonic 385.6 1.0230   # SOURCE3 1 0.0000
-    bond_coeff @bond:ho-o harmonic 357.9 0.9810   # SOURCE3 1 0.0000
-    bond_coeff @bond:ho-oh harmonic 369.6 0.9740   # SOURCE3 367 0.0105
-    bond_coeff @bond:hp-p2 harmonic 385.1 1.3360   # SOURCE3 87 0.1706
-    bond_coeff @bond:hp-p3 harmonic 303.1 1.4090   # SOURCE3 101 0.0617
-    bond_coeff @bond:hp-p4 harmonic 368.7 1.3490   # SOURCE3 17 0.1577
-    bond_coeff @bond:hp-p5 harmonic 305.0 1.4070   # SOURCE3 7 0.0062
-    bond_coeff @bond:hs-s harmonic 286.4 1.3530   # SOURCE3 1 0.0000
-    bond_coeff @bond:hs-s4 harmonic 266.4 1.3750   # SOURCE3 5 0.0004
-    bond_coeff @bond:hs-s6 harmonic 280.8 1.3590   # SOURCE3 5 0.0015
-    bond_coeff @bond:hs-sh harmonic 302.2 1.3370   # SOURCE3 98 0.0486
-    bond_coeff @bond:i-i harmonic 109.2 2.9170   # SOURCE1 1 0.0000
-    bond_coeff @bond:i-n1 harmonic 302.1 2.0600   # SOUECE3 1
-    bond_coeff @bond:i-n2 harmonic 182.6 2.3040   # SOURCE3 6 0.1186
-    bond_coeff @bond:i-n harmonic 278.3 2.0980   # SOURCE3 5 0.0156
-    bond_coeff @bond:i-n3 harmonic 231.8 2.1850   # SOURCE3 3 0.0437
-    bond_coeff @bond:i-n4 harmonic 246.6 2.1550   # SOURCE3 3 0.0168
-    bond_coeff @bond:i-na harmonic 260.5 2.1290   # SOURCE3 8 0.1276
-    bond_coeff @bond:i-nh harmonic 249.2 2.1500   # SOURCE3 1 0.0000
-    bond_coeff @bond:i-no harmonic 211.0 2.2310   # SOURCE3 1 0.0000
-    bond_coeff @bond:i-o harmonic 323.8 1.9800   # SOUECE3 1
-    bond_coeff @bond:i-oh harmonic 247.9 2.1010   # SOURCE3 2 0.0000
-    bond_coeff @bond:i-os harmonic 233.6 2.1290   # SOURCE3 3 0.0146
-    bond_coeff @bond:i-p2 harmonic 108.2 2.6430   # SOURCE3 6 0.0297
-    bond_coeff @bond:i-p3 harmonic 123.6 2.5660   # SOURCE3 3 0.0016
-    bond_coeff @bond:i-p4 harmonic 183.0 2.3520   # SOURCE3 4 0.2600
-    bond_coeff @bond:i-p5 harmonic 117.3 2.5960   # SOURCE3 3 0.0143
-    bond_coeff @bond:i-s harmonic 175.1 2.4300   # SOUECE3 1
-    bond_coeff @bond:i-s4 harmonic 82.8 2.8700   # SOUECE3 1
-    bond_coeff @bond:i-s6 harmonic 82.8 2.8700   # SOURCE3 1 0.0000
-    bond_coeff @bond:i-sh harmonic 138.5 2.5600   # SOUECE3 1
-    bond_coeff @bond:i-ss harmonic 135.9 2.5710   # SOURCE3 3 0.0065
-    bond_coeff @bond:n1-n1 harmonic 1221.7 1.1240   # SOURCE1 19 0.0000
-    bond_coeff @bond:n1-n2 harmonic 857.4 1.2160   # SOURCE1 19 0.0000
-    bond_coeff @bond:n1-n3 harmonic 535.7 1.3500   # SOUECE3 1
-    bond_coeff @bond:n1-n4 harmonic 518.2 1.3600   # SOUECE3 1
-    bond_coeff @bond:n1-na harmonic 535.7 1.3500   # SOUECE3 1
-    bond_coeff @bond:n1-nc harmonic 857.4 1.2160   # SOURCE1 38 0.0000
-    bond_coeff @bond:n1-nd harmonic 857.4 1.2160   # SOURCE1 38 0.0000
-    bond_coeff @bond:n1-ne harmonic 751.9 1.2520   # SOURCE2 1 0.0000
-    bond_coeff @bond:n1-nf harmonic 751.9 1.2520   # SOURCE2 1 same_as_n1-ne
-    bond_coeff @bond:n1-nh harmonic 553.9 1.3400   # SOUECE3 1
-    bond_coeff @bond:n1-no harmonic 454.8 1.4000   # SOUECE3 1
-    bond_coeff @bond:n1-o harmonic 617.5 1.2770   # SOURCE3 5 0.0438
-    bond_coeff @bond:n1-oh harmonic 569.8 1.3000   # SOUECE3 1
-    bond_coeff @bond:n1-os harmonic 550.5 1.3100   # SOUECE3 1
-    bond_coeff @bond:n1-p2 harmonic 358.8 1.6780   # SOURCE3 2 0.0282
-    bond_coeff @bond:n1-p3 harmonic 376.7 1.6600   # SOUECE3 1
-    bond_coeff @bond:n1-p4 harmonic 353.0 1.6800   # SOURCE3 0
-    bond_coeff @bond:n1-p5 harmonic 482.7 1.5710   # SOURCE1 132 0.0000
-    bond_coeff @bond:n1-s2 harmonic 604.3 1.4490   # SOURCE2 2 0.0010
-    bond_coeff @bond:n1-s harmonic 328.7 1.6590   # SOURCE3 6 0.0789
-    bond_coeff @bond:n1-s4 harmonic 336.8 1.6500   # SOUECE3 1
-    bond_coeff @bond:n1-s6 harmonic 670.3 1.4160   # SOURCE2 2 0.0000
-    bond_coeff @bond:n1-sh harmonic 376.1 1.6100   # SOUECE3 1
-    bond_coeff @bond:n1-ss harmonic 376.1 1.6100   # SOUECE3 1
-    bond_coeff @bond:n2-n2 harmonic 702.7 1.2710   # SOURCE3 27 0.0347
-    bond_coeff @bond:n2-n3 harmonic 574.8 1.3290   # SOURCE2 1 0.0000
-    bond_coeff @bond:n2-n4 harmonic 200.8 1.6790   # SOURCE3 7 0.3138
-    bond_coeff @bond:n2-na harmonic 503.9 1.3685   # SOURCE4 18 0.0066
-    bond_coeff @bond:n2-nc harmonic 743.9 1.2550   # SOURCE1 13 0.0000
-    bond_coeff @bond:n2-nd harmonic 743.9 1.2550   # SOURCE1 13 same_as_n2_nc
-    bond_coeff @bond:n2-ne harmonic 685.5 1.2780   # SOURCE3 30 0.0302
-    bond_coeff @bond:n2-nf harmonic 685.5 1.2780   # SOURCE3 30 same_as_n2-ne
-    bond_coeff @bond:n2-nh harmonic 525.1 1.3560   # SOURCE3 22 0.0300
-    bond_coeff @bond:n2-no harmonic 231.9 1.6260   # SOURCE3 4 0.1933
-    bond_coeff @bond:n2-o harmonic 789.9 1.2090   # SOURCE3 20 0.0344
-    bond_coeff @bond:n2-oh harmonic 416.2 1.3940   # SOURCE1 67 0.0000
-    bond_coeff @bond:n2-os harmonic 400.5 1.4060   # SOURCE3 10 0.0147
-    bond_coeff @bond:n2-p2 harmonic 438.3 1.6050   # SOURCE3 35 0.0737
-    bond_coeff @bond:n2-p3 harmonic 286.5 1.7640   # SOURCE3 7 0.0374
-    bond_coeff @bond:n2-p4 harmonic 317.7 1.7240   # SOUECE3 1
-    bond_coeff @bond:n2-p5 harmonic 445.8 1.5990   # SOURCE1 7 0.0000
-    bond_coeff @bond:n2-pe harmonic 527.9 1.5400   # SOURCE3 20 0.1392
-    bond_coeff @bond:n2-pf harmonic 527.9 1.5400   # SOURCE3 20 same_as_n2-pe
-    bond_coeff @bond:n2-s2 harmonic 499.0 1.5120   # SOURCE2 1 0.0000
-    bond_coeff @bond:n2-s4 harmonic 376.1 1.6100   # SOUECE3 1
-    bond_coeff @bond:n2-s harmonic 458.1 1.5410   # SOURCE1 37 0.0000
-    bond_coeff @bond:n2-s6 harmonic 444.6 1.5513   # SOURCE4 5 0.0011
-    bond_coeff @bond:n2-sh harmonic 266.6 1.7380   # SOURCE3 5 0.0511
-    bond_coeff @bond:n2-ss harmonic 331.4 1.6560   # SOURCE1 36 0.0000
-    bond_coeff @bond:n3-n3 harmonic 383.6 1.4540   # SOURCE1 44 0.0000
-    bond_coeff @bond:n3-n4 harmonic 434.9 1.4140   # SOURCE1 13 0.0000
-    bond_coeff @bond:n3-na harmonic 426.7 1.4200   # SOURCE1 68 0.0000
-    bond_coeff @bond:n3-nh harmonic 426.7 1.4200   # SOURCE1 68 0.0000
-    bond_coeff @bond:n3-no harmonic 394.5 1.4450   # SOURCE3 3 0.0208
-    bond_coeff @bond:n3-o harmonic 564.0 1.3030   # SOURCE3 4 0.1217
-    bond_coeff @bond:n3-oh harmonic 413.5 1.3960   # SOURCE1 28 0.0000
-    bond_coeff @bond:n3-os harmonic 359.6 1.4400   # SOURCE1 34 0.0315
-    bond_coeff @bond:n3-p2 harmonic 366.6 1.6700   # SOUECE3 1
-    bond_coeff @bond:n3-p3 harmonic 312.8 1.7300   # SOURCE1 40 0.0000
-    bond_coeff @bond:n3-p4 harmonic 341.1 1.6970   # SOURCE1 88 0.0000
-    bond_coeff @bond:n3-p5 harmonic 373.6 1.6630   # SOURCE1 501 0.0086
-    bond_coeff @bond:n3-py harmonic 338.1 1.7003   # SOURCE4 6 0.0044
-    bond_coeff @bond:n3-s harmonic 232.3 1.7920   # SOURCE3 3 0.0178
-    bond_coeff @bond:n3-s4 harmonic 251.3 1.7610   # SOURCE3 6 0.0766
-    bond_coeff @bond:n3-s6 harmonic 353.8 1.6320   # SOURCE1 99 0.0136
-    bond_coeff @bond:n3-sh harmonic 265.9 1.7390   # SOURCE3 3 0.0154
-    bond_coeff @bond:n3-ss harmonic 277.9 1.7220   # SOURCE3 5 0.0207
-    bond_coeff @bond:n3-sy harmonic 297.3 1.6964   # SOURCE4 226 0.0081
-    bond_coeff @bond:n4-n4 harmonic 349.9 1.4840   # SOURCE3 4 0.0089
-    bond_coeff @bond:n4-na harmonic 407.0 1.4350   # SOURCE3 9 0.0390
-    bond_coeff @bond:n4-nh harmonic 369.7 1.4660   # SOURCE3 5 0.0108
-    bond_coeff @bond:n4-no harmonic 354.2 1.4800   # SOUECE3 1
-    bond_coeff @bond:n4-o harmonic 463.6 1.3610   # SOURCE3 3 0.0041
-    bond_coeff @bond:n4-oh harmonic 408.2 1.4000   # SOURCE3 3 0.0115
-    bond_coeff @bond:n4-os harmonic 381.8 1.4210   # SOURCE3 5 0.0249
-    bond_coeff @bond:n4-p2 harmonic 185.9 1.9420   # SOURCE3 10 0.0643
-    bond_coeff @bond:n4-p3 harmonic 215.1 1.8800   # SOURCE3 5 0.0146
-    bond_coeff @bond:n4-p4 harmonic 187.6 1.9380   # SOURCE3 1 0.0000
-    bond_coeff @bond:n4-p5 harmonic 242.9 1.8300   # SOURCE3 5 0.0087
-    bond_coeff @bond:n4-py harmonic 204.2 1.9020   # SOURCE3 4 0.0000
-    bond_coeff @bond:n4-s harmonic 210.3 1.8320   # SOURCE3 3 0.0004
-    bond_coeff @bond:n4-s4 harmonic 151.0 1.9720   # SOURCE3 3 0.0198
-    bond_coeff @bond:n4-s6 harmonic 172.7 1.9140   # SOURCE3 5 0.0432
-    bond_coeff @bond:n4-sh harmonic 221.5 1.8110   # SOURCE3 3 0.0027
-    bond_coeff @bond:n4-ss harmonic 221.0 1.8120   # SOURCE3 5 0.0064
-    bond_coeff @bond:na-na harmonic 453.3 1.4010   # SOURCE1 40 0.0000
-    bond_coeff @bond:na-nb harmonic 546.5 1.3440   # SOURCE4 5 0.0070
-    bond_coeff @bond:na-nc harmonic 535.7 1.3500   # SOURCE3 152 0.0180
-    bond_coeff @bond:na-nd harmonic 535.7 1.3500   # SOURCE3 152 0.0180
-    bond_coeff @bond:na-nh harmonic 453.3 1.4010   # SOURCE1 40 0.0000
-    bond_coeff @bond:na-no harmonic 401.9 1.4390   # SOURCE3 9 0.0289
-    bond_coeff @bond:na-o harmonic 644.3 1.2650   # SOURCE1 25 0.0347
-    bond_coeff @bond:na-oh harmonic 412.2 1.3970   # SOURCE3 9 0.0217
-    bond_coeff @bond:na-os harmonic 355.2 1.4440   # SOURCE3 45 0.0423
-    bond_coeff @bond:na-p2 harmonic 297.8 1.7490   # SOURCE3 11 0.0192
-    bond_coeff @bond:na-p3 harmonic 288.0 1.7620   # SOURCE3 8 0.0113
-    bond_coeff @bond:na-p4 harmonic 492.4 1.5640   # SOURCE3 5 0.2161
-    bond_coeff @bond:na-p5 harmonic 325.3 1.7150   # SOURCE3 11 0.0238
-    bond_coeff @bond:na-pc harmonic 311.1 1.7320   # SOURCE3 81 0.0207
-    bond_coeff @bond:na-pd harmonic 311.1 1.7320   # SOURCE3 81 same_as_na-pc
-    bond_coeff @bond:na-py harmonic 327.8 1.7120   # SOURCE3 2 0.0000
-    bond_coeff @bond:na-s harmonic 248.7 1.7650   # SOURCE3 8 0.0095
-    bond_coeff @bond:na-s4 harmonic 231.7 1.7930   # SOURCE3 10 0.0421
-    bond_coeff @bond:na-s6 harmonic 274.3 1.7270   # SOURCE3 10 0.0201
-    bond_coeff @bond:na-sh harmonic 278.6 1.7210   # SOURCE3 9 0.0113
-    bond_coeff @bond:na-ss harmonic 270.1 1.7330   # SOURCE3 38 0.0412
-    bond_coeff @bond:na-sy harmonic 274.3 1.7270   # SOURCE3 1
-    bond_coeff @bond:nb-nb harmonic 550.2 1.3420   # SOURCE1 15 0.0314
-    bond_coeff @bond:nb-pb harmonic 461.1 1.5870   # SOURCE1 162 0.0091
-    bond_coeff @bond:nc-nc harmonic 486.8 1.3790   # SOURCE3 9 0.0164
-    bond_coeff @bond:nc-nd harmonic 602.9 1.3150   # SOURCE3 9 0.0221
-    bond_coeff @bond:nc-os harmonic 414.9 1.3950   # SOURCE1 46 0.0188
-    bond_coeff @bond:nc-ss harmonic 433.5 1.5600   # SOURCE1 74 0.0000
-    bond_coeff @bond:nc-sy harmonic 439.8 1.5550   # SOURCE3 2
-    bond_coeff @bond:nd-nd harmonic 486.8 1.3790   # SOURCE3 9 0.0164
-    bond_coeff @bond:nd-os harmonic 414.9 1.3950   # SOURCE1 46 0.0188
-    bond_coeff @bond:nd-ss harmonic 433.5 1.5600   # SOURCE1 74 0.0000
-    bond_coeff @bond:nd-sy harmonic 439.8 1.5550   # SOURCE3 2
-    bond_coeff @bond:ne-ne harmonic 355.3 1.4790   # SOURCE3 19 0.1705
-    bond_coeff @bond:ne-nf harmonic 721.6 1.2635   # SOURCE4 25 0.0034
-    bond_coeff @bond:ne-o harmonic 736.4 1.2280   # SOURCE3 40 0.0255
-    bond_coeff @bond:ne-p2 harmonic 493.9 1.5630   # SOURCE3 14 0.1325
-    bond_coeff @bond:ne-pe harmonic 327.8 1.7120   # SOURCE3 28 0.1076
-    bond_coeff @bond:ne-px harmonic 336.6 1.7020   # SOURCE3 11 0.0883
-    bond_coeff @bond:ne-py harmonic 425.4 1.6157   # SOURCE4 10 0.0094
-    bond_coeff @bond:ne-s harmonic 463.5 1.5370   # SOURCE3 22 0.1708
-    bond_coeff @bond:ne-sx harmonic 207.3 1.8380   # SOURCE3 7 0.1060
-    bond_coeff @bond:ne-sy harmonic 257.1 1.7520   # SOURCE3 7 0.0814
-    bond_coeff @bond:nf-nf harmonic 355.3 1.4790   # SOURCE3 19 same_as_ne-ne
-    bond_coeff @bond:nf-o harmonic 736.4 1.2280   # SOURCE3 40 same_as_ne-o
-    bond_coeff @bond:nf-p2 harmonic 493.9 1.5630   # SOURCE3 14 same_as_ne-p2
-    bond_coeff @bond:nf-pf harmonic 327.8 1.7120   # SOURCE3 28 same_as_ne-pe
-    bond_coeff @bond:nf-px harmonic 336.6 1.7020   # SOURCE3 11 same_as_ne-px
-    bond_coeff @bond:nf-py harmonic 425.4 1.6157   # SOURCE4 10 same_as_ne-py
-    bond_coeff @bond:nf-s harmonic 463.5 1.5370   # SOURCE3 22 same_as_ne-s
-    bond_coeff @bond:nf-sx harmonic 207.3 1.8380   # SOURCE3 7 same_as_ne-sx
-    bond_coeff @bond:nf-sy harmonic 257.1 1.7520   # SOURCE3 7 same_as_ne-sy
-    bond_coeff @bond:nh-nh harmonic 453.3 1.4010   # SOURCE1 40 0.0000
-    bond_coeff @bond:nh-no harmonic 477.4 1.3850   # SOURCE4 7 0.0036
-    bond_coeff @bond:nh-o harmonic 596.2 1.2870   # SOURCE3 3 0.0450
-    bond_coeff @bond:nh-oh harmonic 389.9 1.4144   # SOURCE4 19 0.0064
-    bond_coeff @bond:nh-os harmonic 387.8 1.4161   # SOURCE4 6 0.0039
-    bond_coeff @bond:nh-p2 harmonic 357.8 1.6790   # SOURCE3 17 0.0872
-    bond_coeff @bond:nh-p3 harmonic 312.8 1.7300   # SOURCE3 3 0.0016
-    bond_coeff @bond:nh-p4 harmonic 333.1 1.7060   # SOURCE3 3 0.0008
-    bond_coeff @bond:nh-p5 harmonic 365.6 1.6710   # SOURCE3 3 0.0007
-    bond_coeff @bond:nh-s harmonic 237.0 1.7840   # SOURCE3 3 0.0076
-    bond_coeff @bond:nh-s4 harmonic 259.1 1.7490   # SOURCE3 3 0.0203
-    bond_coeff @bond:nh-s6 harmonic 297.2 1.6965   # SOURCE4 33 0.0062
-    bond_coeff @bond:nh-sh harmonic 288.3 1.7080   # SOURCE3 1 0.0000
-    bond_coeff @bond:nh-ss harmonic 288.3 1.7080   # SOURCE1 52 0.0015
-    bond_coeff @bond:nh-sy harmonic 283.5 1.7144   # SOURCE4 80 0.0066
-    bond_coeff @bond:n-n1 harmonic 553.9 1.3400   # SOUECE3 1
-    bond_coeff @bond:n-n2 harmonic 499.7 1.3710   # SOURCE3 9 0.0200
-    bond_coeff @bond:n-n3 harmonic 443.3 1.4080   # SOURCE3 5 0.0087
-    bond_coeff @bond:n-n4 harmonic 410.8 1.4320   # SOURCE3 5 0.0098
-    bond_coeff @bond:n-n harmonic 469.7 1.3900   # SOURCE3 5 0.0038
-    bond_coeff @bond:n-na harmonic 486.8 1.3790   # SOURCE3 11 0.0071
-    bond_coeff @bond:n-nc harmonic 523.7 1.3568   # CORR 76
-    bond_coeff @bond:n-nd harmonic 523.7 1.3568   # CORR 76
-    bond_coeff @bond:n-nh harmonic 451.2 1.4025   # SOURCE4 20 0.0074
-    bond_coeff @bond:n-no harmonic 381.2 1.4560   # SOURCE3 4 0.0327
-    bond_coeff @bond:n-o harmonic 646.6 1.2640   # SOURCE3 9 0.0381
-    bond_coeff @bond:n-oh harmonic 395.4 1.4100   # SOURCE3 6 0.0106
-    bond_coeff @bond:no-no harmonic 138.3 1.8240   # SOURCE3 1 0.0000
-    bond_coeff @bond:no-o harmonic 761.2 1.2190   # SOURCE1 1838 0.0049
-    bond_coeff @bond:no-oh harmonic 400.5 1.4060   # SOURCE2 1 0.0000
-    bond_coeff @bond:no-os harmonic 379.5 1.4229   # SOURCE4 53 0.0076
-    bond_coeff @bond:no-p2 harmonic 306.3 1.7380   # SOURCE3 10 0.2231
-    bond_coeff @bond:no-p3 harmonic 234.7 1.8440   # SOURCE3 3 0.0005
-    bond_coeff @bond:no-p4 harmonic 220.4 1.8700   # SOURCE3 3 0.0006
-    bond_coeff @bond:no-p5 harmonic 240.5 1.8340   # SOURCE3 4 0.0020
-    bond_coeff @bond:no-s harmonic 263.8 1.7420   # SOURCE3 2 0.0000
-    bond_coeff @bond:n-os harmonic 395.0 1.4103   # SOURCE4 30 0.0112
-    bond_coeff @bond:no-s4 harmonic 143.0 1.9960   # SOURCE3 3 0.0313
-    bond_coeff @bond:no-s6 harmonic 149.6 1.9760   # SOURCE3 3 0.0520
-    bond_coeff @bond:no-sh harmonic 225.4 1.8040   # SOURCE3 1 0.0000
-    bond_coeff @bond:no-ss harmonic 212.4 1.8280   # SOURCE3 3 0.0244
-    bond_coeff @bond:n-p2 harmonic 310.3 1.7330   # SOURCE3 8 0.0217
-    bond_coeff @bond:n-p3 harmonic 282.2 1.7700   # SOURCE3 9 0.0118
-    bond_coeff @bond:n-p4 harmonic 309.5 1.7340   # SOURCE3 1 0.0000
-    bond_coeff @bond:n-p5 harmonic 331.3 1.7080   # SOURCE4 6 0.0022
-    bond_coeff @bond:n-pc harmonic 304.8 1.7400   # SOURCE3 3 0.0010
-    bond_coeff @bond:n-pd harmonic 304.8 1.7400   # SOURCE3 3 same_as_n-pc
-    bond_coeff @bond:n-s harmonic 247.5 1.7670   # SOURCE3 3 0.0011
-    bond_coeff @bond:n-s4 harmonic 238.2 1.7820   # SOURCE3 4 0.0214
-    bond_coeff @bond:n-s6 harmonic 283.0 1.7151   # SOURCE4 13 0.0138
-    bond_coeff @bond:n-sh harmonic 273.6 1.7280   # SOURCE3 4 0.0128
-    bond_coeff @bond:n-ss harmonic 281.6 1.7170   # SOURCE3 7 0.0133
-    bond_coeff @bond:n-sy harmonic 282.9 1.7152   # SOURCE4 51 0.0079
-    bond_coeff @bond:oh-oh harmonic 340.5 1.4690   # SOURCE3 1 0.0000
-    bond_coeff @bond:oh-os harmonic 355.8 1.4547   # SOURCE4 19 0.0050
-    bond_coeff @bond:oh-p2 harmonic 316.8 1.6300   # SOURCE3 8 0.0916
-    bond_coeff @bond:oh-p3 harmonic 278.8 1.6770   # SOURCE3 3 0.0148
-    bond_coeff @bond:oh-p4 harmonic 307.4 1.6410   # SOURCE3 4 0.0092
-    bond_coeff @bond:oh-p5 harmonic 321.2 1.6250   # SOURCE3 92 0.0451
-    bond_coeff @bond:oh-py harmonic 332.1 1.6130   # SOURCE3 79 0.0138
-    bond_coeff @bond:oh-s harmonic 190.0 1.8120   # SOURCE3 2 0.0000
-    bond_coeff @bond:oh-s4 harmonic 256.3 1.6954   # SOURCE4 10 0.0091
-    bond_coeff @bond:oh-s6 harmonic 344.1 1.5880   # SOURCE3 13 0.0091
-    bond_coeff @bond:oh-sh harmonic 258.6 1.6920   # SOURCE3 2 0.0003
-    bond_coeff @bond:oh-ss harmonic 265.6 1.6820   # SOURCE3 4 0.0131
-    bond_coeff @bond:oh-sy harmonic 290.4 1.6490   # SOURCE4 33 0.0044
-    bond_coeff @bond:o-o harmonic 384.3 1.4300   # SOURCE3 2 0.0500
-    bond_coeff @bond:o-oh harmonic 294.6 1.5170   # SOURCE3 2 0.0000
-    bond_coeff @bond:o-os harmonic 306.3 1.5040   # SOURCE3 3 0.0117
-    bond_coeff @bond:o-p2 harmonic 449.7 1.5080   # SOURCE3 17 0.0306
-    bond_coeff @bond:o-p3 harmonic 440.4 1.5150   # SOURCE3 35 0.0297
-    bond_coeff @bond:o-p4 harmonic 456.4 1.5030   # SOURCE3 42 0.0749
-    bond_coeff @bond:o-p5 harmonic 487.7 1.4810   # SOURCE1 263 0.0205
-    bond_coeff @bond:o-pe harmonic 432.6 1.5210   # SOURCE3 20 0.0171
-    bond_coeff @bond:o-pf harmonic 432.6 1.5210   # SOURCE3 20 same_as_o-pe
-    bond_coeff @bond:o-px harmonic 459.2 1.5010   # SOURCE3 37 0.0160
-    bond_coeff @bond:o-py harmonic 477.5 1.4880   # SOURCE3 63 0.0091
-    bond_coeff @bond:o-s harmonic 194.8 1.8020   # SOURCE3 2 0.0000
-    bond_coeff @bond:o-s2 harmonic 333.6 1.5990   # SOURCE3 3 0.0707
-    bond_coeff @bond:o-s4 harmonic 448.7 1.4970   # SOURCE1 90 0.0000
-    bond_coeff @bond:o-s6 harmonic 541.1 1.4360   # SOURCE1 1038 0.0128
-    bond_coeff @bond:o-sh harmonic 328.0 1.6050   # SOURCE3 2 0.0000
-    bond_coeff @bond:os-os harmonic 343.6 1.4660   # SOURCE1 20 0.0067
-    bond_coeff @bond:os-p2 harmonic 371.9 1.5730   # SOURCE1 16 0.0000
-    bond_coeff @bond:os-p3 harmonic 272.2 1.6860   # SOURCE3 6 0.0201
-    bond_coeff @bond:os-p4 harmonic 311.6 1.6360   # SOURCE3 4 0.0057
-    bond_coeff @bond:os-p5 harmonic 342.5 1.6020   # SOURCE1 248 0.0400
-    bond_coeff @bond:os-py harmonic 328.5 1.6170   # SOURCE3 17 0.0139
-    bond_coeff @bond:os-s harmonic 195.8 1.8000   # SOURCE3 3 0.0052
-    bond_coeff @bond:o-ss harmonic 398.5 1.5370   # SOURCE3 3 0.0501
-    bond_coeff @bond:os-s4 harmonic 253.9 1.6990   # SOURCE3 8 0.0223
-    bond_coeff @bond:os-s6 harmonic 355.0 1.5770   # SOURCE1 75 0.0030
-    bond_coeff @bond:os-sh harmonic 273.6 1.6710   # SOURCE3 3 0.0106
-    bond_coeff @bond:os-ss harmonic 250.5 1.7040   # SOURCE3 9 0.0277
-    bond_coeff @bond:os-sy harmonic 253.9 1.6990   # SOURCE3 1 0.0000
-    bond_coeff @bond:o-sx harmonic 434.2 1.5080   # SOURCE3 40 0.0130
-    bond_coeff @bond:o-sy harmonic 493.0 1.4660   # SOURCE3 92 0.0114
-    bond_coeff @bond:p2-p2 harmonic 490.3 1.7860   # SOURCE3 25 0.3488
-    bond_coeff @bond:p2-p3 harmonic 211.9 2.1520   # SOURCE3 9 0.1777
-    bond_coeff @bond:p2-p4 harmonic 200.4 2.1790   # SOUECE3 1
-    bond_coeff @bond:p2-p5 harmonic 199.9 2.1800   # SOUECE3 1
-    bond_coeff @bond:p2-pe harmonic 401.6 1.8670   # SOURCE3 16 0.3571
-    bond_coeff @bond:p2-pf harmonic 401.6 1.8670   # SOURCE3 16 same_as_p2-pe
-    bond_coeff @bond:p2-s harmonic 361.6 1.7720   # SOURCE3 26 0.3014
-    bond_coeff @bond:p2-s4 harmonic 139.4 2.1900   # SOUECE3 1
-    bond_coeff @bond:p2-s6 harmonic 142.3 2.1800   # SOUECE3 1
-    bond_coeff @bond:p2-sh harmonic 224.0 1.9710   # SOURCE3 10 0.2829
-    bond_coeff @bond:p2-ss harmonic 226.6 1.9660   # SOURCE3 10 0.2739
-    bond_coeff @bond:p3-p3 harmonic 186.5 2.2140   # SOURCE1 41 0.0000
-    bond_coeff @bond:p3-p4 harmonic 185.7 2.2160   # SOURCE3 3 0.0011
-    bond_coeff @bond:p3-p5 harmonic 186.9 2.2130   # SOURCE3 9 0.0265
-    bond_coeff @bond:p3-s harmonic 179.7 2.0700   # SOUECE3 1
-    bond_coeff @bond:p3-s4 harmonic 173.2 2.0870   # SOURCE3 8 0.2235
-    bond_coeff @bond:p3-s6 harmonic 176.9 2.0770   # SOURCE3 11 0.1420
-    bond_coeff @bond:p3-sh harmonic 157.3 2.1320   # SOURCE3 3 0.0078
-    bond_coeff @bond:p3-ss harmonic 161.0 2.1210   # SOURCE3 3 0.0059
-    bond_coeff @bond:p4-p4 harmonic 273.1 2.0340   # SOURCE1 1 0.0000
-    bond_coeff @bond:p4-p5 harmonic 178.0 2.2370   # SOUECE3 1
-    bond_coeff @bond:p4-s harmonic 152.7 2.1460   # SOURCE3 5 0.0601
-    bond_coeff @bond:p4-s4 harmonic 123.2 2.2510   # SOUECE3 1
-    bond_coeff @bond:p4-s6 harmonic 118.9 2.2690   # SOUECE3 1
-    bond_coeff @bond:p4-sh harmonic 163.1 2.1150   # SOURCE3 4 0.0008
-    bond_coeff @bond:p4-ss harmonic 167.0 2.1040   # SOURCE3 4 0.0044
-    bond_coeff @bond:p5-p5 harmonic 261.4 2.0540   # SOURCE1 1 0.0000
-    bond_coeff @bond:p5-s harmonic 250.8 1.9220   # SOURCE1 89 0.0140
-    bond_coeff @bond:p5-s4 harmonic 191.9 2.0400   # SOUECE3 1
-    bond_coeff @bond:p5-s6 harmonic 191.9 2.0400   # SOUECE3 1
-    bond_coeff @bond:p5-sh harmonic 175.0 2.0820   # SOURCE3 3 0.0035
-    bond_coeff @bond:p5-ss harmonic 163.1 2.1149   # SOURCE4 24 0.0106
-    bond_coeff @bond:pe-pe harmonic 240.7 2.0920   # SOURCE3 7 0.1369
-    bond_coeff @bond:pe-pf harmonic 260.8 2.0550   # SOURCE3 1 0.0000
-    bond_coeff @bond:pe-px harmonic 291.4 2.0050   # SOURCE3 12 0.2609
-    bond_coeff @bond:pe-py harmonic 278.6 2.0250   # SOURCE3 12 0.2617
-    bond_coeff @bond:pe-s harmonic 374.7 1.7580   # SOURCE3 31 0.3197
-    bond_coeff @bond:pe-sx harmonic 145.9 2.1680   # SOURCE3 9 0.1743
-    bond_coeff @bond:pe-sy harmonic 133.0 2.2130   # SOURCE3 6 0.0127
-    bond_coeff @bond:pf-pf harmonic 240.7 2.0920   # SOURCE3 7 same_as_pe-pe
-    bond_coeff @bond:pf-px harmonic 291.4 2.0050   # SOURCE3 12 same_as_pe-px
-    bond_coeff @bond:pf-py harmonic 278.6 2.0250   # SOURCE3 12 same_as_pe-py
-    bond_coeff @bond:pf-s harmonic 374.7 1.7580   # SOURCE3 31 same_as_pe-s
-    bond_coeff @bond:pf-sx harmonic 145.9 2.1680   # SOURCE3 9 same_as_pe-sx
-    bond_coeff @bond:pf-sy harmonic 133.0 2.2130   # SOURCE3 6 same_as_pe-sy
-    bond_coeff @bond:px-py harmonic 192.3 2.1990   # SOURCE3 5 0.0238
-    bond_coeff @bond:px-sx harmonic 125.4 2.2420   # SOURCE3 3 0.0119
-    bond_coeff @bond:px-sy harmonic 123.7 2.2490   # SOURCE3 3 0.0272
-    bond_coeff @bond:py-py harmonic 197.5 2.1860   # SOURCE3 8 0.0132
-    bond_coeff @bond:py-sx harmonic 121.2 2.2590   # SOURCE3 7 0.0603
-    bond_coeff @bond:py-sy harmonic 141.7 2.1820   # SOURCE3 5 0.0047
-    bond_coeff @bond:s4-s4 harmonic 151.5 2.0800   # SOUECE3 1
-    bond_coeff @bond:s4-s6 harmonic 151.5 2.0800   # SOUECE3 1
-    bond_coeff @bond:s4-sh harmonic 125.7 2.1680   # SOURCE3 3 0.0227
-    bond_coeff @bond:s4-ss harmonic 126.2 2.1660   # SOURCE3 5 0.0247
-    bond_coeff @bond:s6-s6 harmonic 151.5 2.0800   # SOUECE3 1
-    bond_coeff @bond:s6-sh harmonic 142.6 2.1080   # SOURCE3 3 0.0144
-    bond_coeff @bond:s6-ss harmonic 139.6 2.1180   # SOURCE3 5 0.0209
-    bond_coeff @bond:sh-sh harmonic 158.9 2.0580   # SOURCE2 1 0.0000
-    bond_coeff @bond:sh-ss harmonic 155.8 2.0670   # SOURCE3 3 0.0029
-    bond_coeff @bond:s-s harmonic 169.0 2.0300   # SOURCE3 1 0.0000
-    bond_coeff @bond:s-s2 harmonic 229.2 1.8970   # SOURCE1 5 0.0000
-    bond_coeff @bond:s-s4 harmonic 152.8 2.0760   # SOURCE3 4 0.0345
-    bond_coeff @bond:s-s6 harmonic 166.0 2.0380   # SOURCE3 3 0.0311
-    bond_coeff @bond:s-sh harmonic 142.0 2.1100   # SOURCE3 2 0.0000
-    bond_coeff @bond:s-ss harmonic 148.5 2.0890   # SOURCE3 1 0.0000
-    bond_coeff @bond:ss-ss harmonic 161.7 2.0500   # SOURCE1 225 0.0015
-    bond_coeff @bond:sx-sx harmonic 80.9 2.3910   # SOURCE3 3 0.0185
-    bond_coeff @bond:sx-sy harmonic 105.3 2.2550   # SOURCE3 5 0.0737
-    bond_coeff @bond:sy-sy harmonic 106.4 2.2500   # SOURCE3 3 0.0289
-    bond_coeff @bond:br-cd harmonic 277.6 1.8847   # NEW 39
-    bond_coeff @bond:c1-cf harmonic 607.4 1.3153   # NEW 6
-    bond_coeff @bond:cd-f harmonic 368.6 1.3401   # NEW 24
-    bond_coeff @bond:cd-n4 harmonic 299.0 1.4930   # NEW 7
-    bond_coeff @bond:cd-nf harmonic 427.4 1.3790   # NEW 30
-    bond_coeff @bond:cd-no harmonic 367.4 1.4262   # NEW 133
-    bond_coeff @bond:cd-sh harmonic 257.9 1.7681   # NEW 8
-    bond_coeff @bond:cd-sx harmonic 231.3 1.8113   # NEW 16
-    bond_coeff @bond:cc-cy harmonic 330.9 1.5054   # NEW 10
-    bond_coeff @bond:cf-cl harmonic 292.6 1.7671   # NEW 24
-    bond_coeff @bond:cf-cx harmonic 337.0 1.4993   # NEW 5
-    bond_coeff @bond:cf-cy harmonic 323.0 1.5135   # NEW 17
-    bond_coeff @bond:cf-na harmonic 373.8 1.4207   # NEW 5
-    bond_coeff @bond:cf-ss harmonic 243.6 1.7906   # NEW 10
-    bond_coeff @bond:cq-na harmonic 420.5 1.3840   # NEW 7
-    bond_coeff @bond:cq-nb harmonic 486.7 1.3398   # NEW 70
-  } # (end of bond_coeffs)
-
-  write_once("Data Bonds By Type") {
-    @bond:ow-hw @atom:ow @atom:hw
-    @bond:hw-hw @atom:hw @atom:hw
-    @bond:br-br @atom:br @atom:br
-    @bond:br-c1 @atom:br @atom:c1
-    @bond:br-c2 @atom:br @atom:c2
-    @bond:br-c @atom:br @atom:c
-    @bond:br-c3 @atom:br @atom:c3
-    @bond:br-ca @atom:br @atom:ca
-    @bond:br-cc @atom:br @atom:cc
-    @bond:br-cx @atom:br @atom:cx
-    @bond:br-i @atom:br @atom:i
-    @bond:br-n1 @atom:br @atom:n1
-    @bond:br-n2 @atom:br @atom:n2
-    @bond:br-n @atom:br @atom:n
-    @bond:br-n3 @atom:br @atom:n3
-    @bond:br-n4 @atom:br @atom:n4
-    @bond:br-na @atom:br @atom:na
-    @bond:br-nh @atom:br @atom:nh
-    @bond:br-no @atom:br @atom:no
-    @bond:br-o @atom:br @atom:o
-    @bond:br-oh @atom:br @atom:oh
-    @bond:br-os @atom:br @atom:os
-    @bond:br-p2 @atom:br @atom:p2
-    @bond:br-p3 @atom:br @atom:p3
-    @bond:br-p4 @atom:br @atom:p4
-    @bond:br-p5 @atom:br @atom:p5
-    @bond:br-s @atom:br @atom:s
-    @bond:br-s4 @atom:br @atom:s4
-    @bond:br-s6 @atom:br @atom:s6
-    @bond:br-sh @atom:br @atom:sh
-    @bond:br-ss @atom:br @atom:ss
-    @bond:c1-c1 @atom:c1 @atom:c1
-    @bond:c1-c2 @atom:c1 @atom:c2
-    @bond:c1-c3 @atom:c1 @atom:c3
-    @bond:c1-ca @atom:c1 @atom:ca
-    @bond:c1-ce @atom:c1 @atom:ce
-    @bond:c1-cg @atom:c1 @atom:cg
-    @bond:c1-ch @atom:c1 @atom:ch
-    @bond:c1-cl @atom:c1 @atom:cl
-    @bond:c1-cx @atom:c1 @atom:cx
-    @bond:c1-f @atom:c1 @atom:f
-    @bond:c1-ha @atom:c1 @atom:ha
-    @bond:c1-hc @atom:c1 @atom:hc
-    @bond:c1-i @atom:c1 @atom:i
-    @bond:c1-n1 @atom:c1 @atom:n1
-    @bond:c1-n2 @atom:c1 @atom:n2
-    @bond:c1-n3 @atom:c1 @atom:n3
-    @bond:c1-n4 @atom:c1 @atom:n4
-    @bond:c1-n @atom:c1 @atom:n
-    @bond:c1-na @atom:c1 @atom:na
-    @bond:c1-ne @atom:c1 @atom:ne
-    @bond:c1-nf @atom:c1 @atom:nf
-    @bond:c1-nh @atom:c1 @atom:nh
-    @bond:c1-no @atom:c1 @atom:no
-    @bond:c1-o @atom:c1 @atom:o
-    @bond:c1-oh @atom:c1 @atom:oh
-    @bond:c1-os @atom:c1 @atom:os
-    @bond:c1-p2 @atom:c1 @atom:p2
-    @bond:c1-p3 @atom:c1 @atom:p3
-    @bond:c1-p4 @atom:c1 @atom:p4
-    @bond:c1-p5 @atom:c1 @atom:p5
-    @bond:c1-s2 @atom:c1 @atom:s2
-    @bond:c1-s @atom:c1 @atom:s
-    @bond:c1-s4 @atom:c1 @atom:s4
-    @bond:c1-s6 @atom:c1 @atom:s6
-    @bond:c1-sh @atom:c1 @atom:sh
-    @bond:c1-ss @atom:c1 @atom:ss
-    @bond:c2-c2 @atom:c2 @atom:c2
-    @bond:c2-c3 @atom:c2 @atom:c3
-    @bond:c2-ca @atom:c2 @atom:ca
-    @bond:c2-cc @atom:c2 @atom:cc
-    @bond:c2-cd @atom:c2 @atom:cd
-    @bond:c2-ce @atom:c2 @atom:ce
-    @bond:c2-cf @atom:c2 @atom:cf
-    @bond:c2-cl @atom:c2 @atom:cl
-    @bond:c2-cu @atom:c2 @atom:cu
-    @bond:c2-cx @atom:c2 @atom:cx
-    @bond:c2-cy @atom:c2 @atom:cy
-    @bond:c2-f @atom:c2 @atom:f
-    @bond:c2-h4 @atom:c2 @atom:h4
-    @bond:c2-h5 @atom:c2 @atom:h5
-    @bond:c2-ha @atom:c2 @atom:ha
-    @bond:c2-hc @atom:c2 @atom:hc
-    @bond:c2-hx @atom:c2 @atom:hx
-    @bond:c2-i @atom:c2 @atom:i
-    @bond:c2-n1 @atom:c2 @atom:n1
-    @bond:c2-n2 @atom:c2 @atom:n2
-    @bond:c2-n3 @atom:c2 @atom:n3
-    @bond:c2-n @atom:c2 @atom:n
-    @bond:c2-n4 @atom:c2 @atom:n4
-    @bond:c2-na @atom:c2 @atom:na
-    @bond:c2-nc @atom:c2 @atom:nc
-    @bond:c2-nd @atom:c2 @atom:nd
-    @bond:c2-ne @atom:c2 @atom:ne
-    @bond:c2-nf @atom:c2 @atom:nf
-    @bond:c2-nh @atom:c2 @atom:nh
-    @bond:c2-no @atom:c2 @atom:no
-    @bond:c2-o @atom:c2 @atom:o
-    @bond:c2-oh @atom:c2 @atom:oh
-    @bond:c2-os @atom:c2 @atom:os
-    @bond:c2-p2 @atom:c2 @atom:p2
-    @bond:c2-p3 @atom:c2 @atom:p3
-    @bond:c2-p4 @atom:c2 @atom:p4
-    @bond:c2-p5 @atom:c2 @atom:p5
-    @bond:c2-pe @atom:c2 @atom:pe
-    @bond:c2-pf @atom:c2 @atom:pf
-    @bond:c2-s2 @atom:c2 @atom:s2
-    @bond:c2-s @atom:c2 @atom:s
-    @bond:c2-s4 @atom:c2 @atom:s4
-    @bond:c2-s6 @atom:c2 @atom:s6
-    @bond:c2-sh @atom:c2 @atom:sh
-    @bond:c2-ss @atom:c2 @atom:ss
-    @bond:c3-c3 @atom:c3 @atom:c3
-    @bond:c3-ca @atom:c3 @atom:ca
-    @bond:c3-cc @atom:c3 @atom:cc
-    @bond:c3-cd @atom:c3 @atom:cd
-    @bond:c3-ce @atom:c3 @atom:ce
-    @bond:c3-cf @atom:c3 @atom:cf
-    @bond:c3-cl @atom:c3 @atom:cl
-    @bond:c3-cu @atom:c3 @atom:cu
-    @bond:c3-cv @atom:c3 @atom:cv
-    @bond:c3-cx @atom:c3 @atom:cx
-    @bond:c3-cy @atom:c3 @atom:cy
-    @bond:c3-f @atom:c3 @atom:f
-    @bond:c3-h1 @atom:c3 @atom:h1
-    @bond:c3-h2 @atom:c3 @atom:h2
-    @bond:c3-h3 @atom:c3 @atom:h3
-    @bond:c3-hc @atom:c3 @atom:hc
-    @bond:c3-hx @atom:c3 @atom:hx
-    @bond:c3-i @atom:c3 @atom:i
-    @bond:c3-n1 @atom:c3 @atom:n1
-    @bond:c3-n2 @atom:c3 @atom:n2
-    @bond:c3-n @atom:c3 @atom:n
-    @bond:c3-n3 @atom:c3 @atom:n3
-    @bond:c3-n4 @atom:c3 @atom:n4
-    @bond:c3-na @atom:c3 @atom:na
-    @bond:c3-nc @atom:c3 @atom:nc
-    @bond:c3-nd @atom:c3 @atom:nd
-    @bond:c3-nh @atom:c3 @atom:nh
-    @bond:c3-no @atom:c3 @atom:no
-    @bond:c3-o @atom:c3 @atom:o
-    @bond:c3-oh @atom:c3 @atom:oh
-    @bond:c3-os @atom:c3 @atom:os
-    @bond:c3-p2 @atom:c3 @atom:p2
-    @bond:c3-p3 @atom:c3 @atom:p3
-    @bond:c3-p4 @atom:c3 @atom:p4
-    @bond:c3-p5 @atom:c3 @atom:p5
-    @bond:c3-px @atom:c3 @atom:px
-    @bond:c3-py @atom:c3 @atom:py
-    @bond:c3-s @atom:c3 @atom:s
-    @bond:c3-s4 @atom:c3 @atom:s4
-    @bond:c3-s6 @atom:c3 @atom:s6
-    @bond:c3-sh @atom:c3 @atom:sh
-    @bond:c3-ss @atom:c3 @atom:ss
-    @bond:c3-sx @atom:c3 @atom:sx
-    @bond:c3-sy @atom:c3 @atom:sy
-    @bond:ca-ca @atom:ca @atom:ca
-    @bond:ca-cc @atom:ca @atom:cc
-    @bond:ca-cd @atom:ca @atom:cd
-    @bond:ca-ce @atom:ca @atom:ce
-    @bond:ca-cf @atom:ca @atom:cf
-    @bond:ca-cg @atom:ca @atom:cg
-    @bond:ca-ch @atom:ca @atom:ch
-    @bond:ca-cl @atom:ca @atom:cl
-    @bond:ca-cp @atom:ca @atom:cp
-    @bond:ca-cq @atom:ca @atom:cq
-    @bond:ca-cx @atom:ca @atom:cx
-    @bond:ca-cy @atom:ca @atom:cy
-    @bond:ca-f @atom:ca @atom:f
-    @bond:ca-h4 @atom:ca @atom:h4
-    @bond:ca-h5 @atom:ca @atom:h5
-    @bond:ca-ha @atom:ca @atom:ha
-    @bond:ca-i @atom:ca @atom:i
-    @bond:ca-n1 @atom:ca @atom:n1
-    @bond:ca-n2 @atom:ca @atom:n2
-    @bond:ca-n @atom:ca @atom:n
-    @bond:ca-n4 @atom:ca @atom:n4
-    @bond:ca-na @atom:ca @atom:na
-    @bond:ca-nb @atom:ca @atom:nb
-    @bond:ca-nc @atom:ca @atom:nc
-    @bond:ca-nd @atom:ca @atom:nd
-    @bond:ca-ne @atom:ca @atom:ne
-    @bond:ca-nf @atom:ca @atom:nf
-    @bond:ca-nh @atom:ca @atom:nh
-    @bond:ca-no @atom:ca @atom:no
-    @bond:ca-o @atom:ca @atom:o
-    @bond:ca-oh @atom:ca @atom:oh
-    @bond:ca-os @atom:ca @atom:os
-    @bond:ca-p2 @atom:ca @atom:p2
-    @bond:ca-p3 @atom:ca @atom:p3
-    @bond:ca-p4 @atom:ca @atom:p4
-    @bond:ca-p5 @atom:ca @atom:p5
-    @bond:ca-pe @atom:ca @atom:pe
-    @bond:ca-pf @atom:ca @atom:pf
-    @bond:ca-px @atom:ca @atom:px
-    @bond:ca-py @atom:ca @atom:py
-    @bond:ca-s @atom:ca @atom:s
-    @bond:ca-s4 @atom:ca @atom:s4
-    @bond:ca-s6 @atom:ca @atom:s6
-    @bond:ca-sh @atom:ca @atom:sh
-    @bond:ca-ss @atom:ca @atom:ss
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-    @bond:nh-p2 @atom:nh @atom:p2
-    @bond:nh-p3 @atom:nh @atom:p3
-    @bond:nh-p4 @atom:nh @atom:p4
-    @bond:nh-p5 @atom:nh @atom:p5
-    @bond:nh-s @atom:nh @atom:s
-    @bond:nh-s4 @atom:nh @atom:s4
-    @bond:nh-s6 @atom:nh @atom:s6
-    @bond:nh-sh @atom:nh @atom:sh
-    @bond:nh-ss @atom:nh @atom:ss
-    @bond:nh-sy @atom:nh @atom:sy
-    @bond:n-n1 @atom:n @atom:n1
-    @bond:n-n2 @atom:n @atom:n2
-    @bond:n-n3 @atom:n @atom:n3
-    @bond:n-n4 @atom:n @atom:n4
-    @bond:n-n @atom:n @atom:n
-    @bond:n-na @atom:n @atom:na
-    @bond:n-nc @atom:n @atom:nc
-    @bond:n-nd @atom:n @atom:nd
-    @bond:n-nh @atom:n @atom:nh
-    @bond:n-no @atom:n @atom:no
-    @bond:n-o @atom:n @atom:o
-    @bond:n-oh @atom:n @atom:oh
-    @bond:no-no @atom:no @atom:no
-    @bond:no-o @atom:no @atom:o
-    @bond:no-oh @atom:no @atom:oh
-    @bond:no-os @atom:no @atom:os
-    @bond:no-p2 @atom:no @atom:p2
-    @bond:no-p3 @atom:no @atom:p3
-    @bond:no-p4 @atom:no @atom:p4
-    @bond:no-p5 @atom:no @atom:p5
-    @bond:no-s @atom:no @atom:s
-    @bond:n-os @atom:n @atom:os
-    @bond:no-s4 @atom:no @atom:s4
-    @bond:no-s6 @atom:no @atom:s6
-    @bond:no-sh @atom:no @atom:sh
-    @bond:no-ss @atom:no @atom:ss
-    @bond:n-p2 @atom:n @atom:p2
-    @bond:n-p3 @atom:n @atom:p3
-    @bond:n-p4 @atom:n @atom:p4
-    @bond:n-p5 @atom:n @atom:p5
-    @bond:n-pc @atom:n @atom:pc
-    @bond:n-pd @atom:n @atom:pd
-    @bond:n-s @atom:n @atom:s
-    @bond:n-s4 @atom:n @atom:s4
-    @bond:n-s6 @atom:n @atom:s6
-    @bond:n-sh @atom:n @atom:sh
-    @bond:n-ss @atom:n @atom:ss
-    @bond:n-sy @atom:n @atom:sy
-    @bond:oh-oh @atom:oh @atom:oh
-    @bond:oh-os @atom:oh @atom:os
-    @bond:oh-p2 @atom:oh @atom:p2
-    @bond:oh-p3 @atom:oh @atom:p3
-    @bond:oh-p4 @atom:oh @atom:p4
-    @bond:oh-p5 @atom:oh @atom:p5
-    @bond:oh-py @atom:oh @atom:py
-    @bond:oh-s @atom:oh @atom:s
-    @bond:oh-s4 @atom:oh @atom:s4
-    @bond:oh-s6 @atom:oh @atom:s6
-    @bond:oh-sh @atom:oh @atom:sh
-    @bond:oh-ss @atom:oh @atom:ss
-    @bond:oh-sy @atom:oh @atom:sy
-    @bond:o-o @atom:o @atom:o
-    @bond:o-oh @atom:o @atom:oh
-    @bond:o-os @atom:o @atom:os
-    @bond:o-p2 @atom:o @atom:p2
-    @bond:o-p3 @atom:o @atom:p3
-    @bond:o-p4 @atom:o @atom:p4
-    @bond:o-p5 @atom:o @atom:p5
-    @bond:o-pe @atom:o @atom:pe
-    @bond:o-pf @atom:o @atom:pf
-    @bond:o-px @atom:o @atom:px
-    @bond:o-py @atom:o @atom:py
-    @bond:o-s @atom:o @atom:s
-    @bond:o-s2 @atom:o @atom:s2
-    @bond:o-s4 @atom:o @atom:s4
-    @bond:o-s6 @atom:o @atom:s6
-    @bond:o-sh @atom:o @atom:sh
-    @bond:os-os @atom:os @atom:os
-    @bond:os-p2 @atom:os @atom:p2
-    @bond:os-p3 @atom:os @atom:p3
-    @bond:os-p4 @atom:os @atom:p4
-    @bond:os-p5 @atom:os @atom:p5
-    @bond:os-py @atom:os @atom:py
-    @bond:os-s @atom:os @atom:s
-    @bond:o-ss @atom:o @atom:ss
-    @bond:os-s4 @atom:os @atom:s4
-    @bond:os-s6 @atom:os @atom:s6
-    @bond:os-sh @atom:os @atom:sh
-    @bond:os-ss @atom:os @atom:ss
-    @bond:os-sy @atom:os @atom:sy
-    @bond:o-sx @atom:o @atom:sx
-    @bond:o-sy @atom:o @atom:sy
-    @bond:p2-p2 @atom:p2 @atom:p2
-    @bond:p2-p3 @atom:p2 @atom:p3
-    @bond:p2-p4 @atom:p2 @atom:p4
-    @bond:p2-p5 @atom:p2 @atom:p5
-    @bond:p2-pe @atom:p2 @atom:pe
-    @bond:p2-pf @atom:p2 @atom:pf
-    @bond:p2-s @atom:p2 @atom:s
-    @bond:p2-s4 @atom:p2 @atom:s4
-    @bond:p2-s6 @atom:p2 @atom:s6
-    @bond:p2-sh @atom:p2 @atom:sh
-    @bond:p2-ss @atom:p2 @atom:ss
-    @bond:p3-p3 @atom:p3 @atom:p3
-    @bond:p3-p4 @atom:p3 @atom:p4
-    @bond:p3-p5 @atom:p3 @atom:p5
-    @bond:p3-s @atom:p3 @atom:s
-    @bond:p3-s4 @atom:p3 @atom:s4
-    @bond:p3-s6 @atom:p3 @atom:s6
-    @bond:p3-sh @atom:p3 @atom:sh
-    @bond:p3-ss @atom:p3 @atom:ss
-    @bond:p4-p4 @atom:p4 @atom:p4
-    @bond:p4-p5 @atom:p4 @atom:p5
-    @bond:p4-s @atom:p4 @atom:s
-    @bond:p4-s4 @atom:p4 @atom:s4
-    @bond:p4-s6 @atom:p4 @atom:s6
-    @bond:p4-sh @atom:p4 @atom:sh
-    @bond:p4-ss @atom:p4 @atom:ss
-    @bond:p5-p5 @atom:p5 @atom:p5
-    @bond:p5-s @atom:p5 @atom:s
-    @bond:p5-s4 @atom:p5 @atom:s4
-    @bond:p5-s6 @atom:p5 @atom:s6
-    @bond:p5-sh @atom:p5 @atom:sh
-    @bond:p5-ss @atom:p5 @atom:ss
-    @bond:pe-pe @atom:pe @atom:pe
-    @bond:pe-pf @atom:pe @atom:pf
-    @bond:pe-px @atom:pe @atom:px
-    @bond:pe-py @atom:pe @atom:py
-    @bond:pe-s @atom:pe @atom:s
-    @bond:pe-sx @atom:pe @atom:sx
-    @bond:pe-sy @atom:pe @atom:sy
-    @bond:pf-pf @atom:pf @atom:pf
-    @bond:pf-px @atom:pf @atom:px
-    @bond:pf-py @atom:pf @atom:py
-    @bond:pf-s @atom:pf @atom:s
-    @bond:pf-sx @atom:pf @atom:sx
-    @bond:pf-sy @atom:pf @atom:sy
-    @bond:px-py @atom:px @atom:py
-    @bond:px-sx @atom:px @atom:sx
-    @bond:px-sy @atom:px @atom:sy
-    @bond:py-py @atom:py @atom:py
-    @bond:py-sx @atom:py @atom:sx
-    @bond:py-sy @atom:py @atom:sy
-    @bond:s4-s4 @atom:s4 @atom:s4
-    @bond:s4-s6 @atom:s4 @atom:s6
-    @bond:s4-sh @atom:s4 @atom:sh
-    @bond:s4-ss @atom:s4 @atom:ss
-    @bond:s6-s6 @atom:s6 @atom:s6
-    @bond:s6-sh @atom:s6 @atom:sh
-    @bond:s6-ss @atom:s6 @atom:ss
-    @bond:sh-sh @atom:sh @atom:sh
-    @bond:sh-ss @atom:sh @atom:ss
-    @bond:s-s @atom:s @atom:s
-    @bond:s-s2 @atom:s @atom:s2
-    @bond:s-s4 @atom:s @atom:s4
-    @bond:s-s6 @atom:s @atom:s6
-    @bond:s-sh @atom:s @atom:sh
-    @bond:s-ss @atom:s @atom:ss
-    @bond:ss-ss @atom:ss @atom:ss
-    @bond:sx-sx @atom:sx @atom:sx
-    @bond:sx-sy @atom:sx @atom:sy
-    @bond:sy-sy @atom:sy @atom:sy
-    @bond:br-cd @atom:br @atom:cd
-    @bond:c1-cf @atom:c1 @atom:cf
-    @bond:cd-f @atom:cd @atom:f
-    @bond:cd-n4 @atom:cd @atom:n4
-    @bond:cd-nf @atom:cd @atom:nf
-    @bond:cd-no @atom:cd @atom:no
-    @bond:cd-sh @atom:cd @atom:sh
-    @bond:cd-sx @atom:cd @atom:sx
-    @bond:cc-cy @atom:cc @atom:cy
-    @bond:cf-cl @atom:cf @atom:cl
-    @bond:cf-cx @atom:cf @atom:cx
-    @bond:cf-cy @atom:cf @atom:cy
-    @bond:cf-na @atom:cf @atom:na
-    @bond:cf-ss @atom:cf @atom:ss
-    @bond:cq-na @atom:cq @atom:na
-    @bond:cq-nb @atom:cq @atom:nb
-  } # (end of Bonds By Type)
-
-  write_once("In Settings") {
-    angle_coeff @angle:hw-ow-hw harmonic 100.00 104.52   # AMBER 1 TIP3P_water
-    angle_coeff @angle:hw-hw-ow harmonic 0.00 127.74   # AMBER 1 (found_in_crystallographic_water_with_3_bonds)
-    angle_coeff @angle:br-c1-br harmonic 57.76 180.00   # Guess 0
-    angle_coeff @angle:br-c1-c1 harmonic 54.93 180.00   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-c1-c1 harmonic 64.41 180.00   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-c1-c2 harmonic 60.84 180.00   # SOURCE3 2 0.0000
-    angle_coeff @angle:c1-c1-c3 harmonic 56.28 178.46   # SOURCE4 188 0.6631
-    angle_coeff @angle:c1-c1-ca harmonic 56.92 180.00   # SOURCE3 1
-    angle_coeff @angle:c1-c1-cl harmonic 51.40 180.00   # SOURCE3 1
-    angle_coeff @angle:c1-c1-f harmonic 61.02 180.00   # SOURCE3 1
-    angle_coeff @angle:c1-c1-ha harmonic 44.84 178.38   # SOURCE3 41 2.0683
-    angle_coeff @angle:c1-c1-hc harmonic 44.73 180.00   # SOURCE3 1
-    angle_coeff @angle:c1-c1-i harmonic 49.80 180.00   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-c1-n1 harmonic 67.17 180.00   # SOURCE3 1
-    angle_coeff @angle:c1-c1-n2 harmonic 65.17 180.00   # SOURCE3 1
-    angle_coeff @angle:c1-c1-n3 harmonic 59.77 180.00   # SOURCE3 1
-    angle_coeff @angle:c1-c1-n4 harmonic 59.09 179.56   # SOURCE3 3 0.3096
-    angle_coeff @angle:c1-c1-n harmonic 62.13 177.18   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-c1-na harmonic 61.23 176.75   # SOURCE3 8 2.9328
-    angle_coeff @angle:c1-c1-nh harmonic 61.44 179.27   # SOURCE3 3 0.2357
-    angle_coeff @angle:c1-c1-no harmonic 59.38 180.00   # SOURCE3 3 0.0000
-    angle_coeff @angle:c1-c1-o harmonic 66.79 180.00   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-c1-oh harmonic 62.70 176.65   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-c1-os harmonic 62.77 176.42   # SOURCE3 2 0.0000
-    angle_coeff @angle:c1-c1-p2 harmonic 65.19 180.00   # SOURCE3 1
-    angle_coeff @angle:c1-c1-p3 harmonic 66.41 169.63   # SOURCE3 2 0.0000
-    angle_coeff @angle:c1-c1-p4 harmonic 64.47 180.00   # SOURCE3 1
-    angle_coeff @angle:c1-c1-p5 harmonic 66.52 176.17   # SOURCE3 2 0.0000
-    angle_coeff @angle:c1-c1-s4 harmonic 54.12 167.47   # SOURCE3 2 0.0000
-    angle_coeff @angle:c1-c1-s6 harmonic 53.74 174.38   # SOURCE3 2 0.0000
-    angle_coeff @angle:c1-c1-s harmonic 55.65 179.97   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-c1-sh harmonic 54.14 180.00   # SOURCE3 1
-    angle_coeff @angle:c1-c1-ss harmonic 55.22 173.22   # SOURCE3 2 0.0000
-    angle_coeff @angle:c2-c1-c2 harmonic 58.20 180.00   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-c1-ce harmonic 58.18 179.01   # SOURCE4 6 0.4656
-    angle_coeff @angle:c2-c1-n1 harmonic 63.14 180.00   # HF/6-31G* 1
-    angle_coeff @angle:c2-c1-o harmonic 63.07 179.50   # SOURCE2 1 0.0000
-    angle_coeff @angle:c2-c1-s2 harmonic 56.73 172.98   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-c1-c3 harmonic 51.75 180.00   # Guess 0
-    angle_coeff @angle:c3-c1-cg harmonic 55.79 178.52   # SOURCE4 39 0.5063
-    angle_coeff @angle:c3-c1-n1 harmonic 58.10 178.50   # SOURCE4 77 0.5443
-    angle_coeff @angle:ca-c1-ca harmonic 52.83 180.00   # Guess 0
-    angle_coeff @angle:c-c1-c1 harmonic 56.33 180.00   # SOURCE3 1
-    angle_coeff @angle:cg-c1-ha harmonic 43.98 177.41   # SOURCE3 22 2.4947
-    angle_coeff @angle:ch-c1-ha harmonic 43.98 177.41   # SOURCE3 22 same_as_cg-c1-ha
-    angle_coeff @angle:cl-c1-cl harmonic 46.64 180.00   # Guess 0
-    angle_coeff @angle:f-c1-f harmonic 58.19 180.00   # Guess 0
-    angle_coeff @angle:i-c1-i harmonic 53.41 180.00   # Guess 0
-    angle_coeff @angle:n1-c1-n1 harmonic 93.20 102.01   # SOURCE3 1
-    angle_coeff @angle:n1-c1-n3 harmonic 63.71 169.70   # SOURCE2 1 0.0000
-    angle_coeff @angle:n1-c1-nh harmonic 64.02 177.43   # SOURCE4 7 0.7877
-    angle_coeff @angle:n1-c1-os harmonic 64.72 178.59   # SOURCE3 1 0.0000
-    angle_coeff @angle:n1-c1-p3 harmonic 67.69 171.20   # SOURCE2 1 0.0000
-    angle_coeff @angle:n1-c1-ss harmonic 55.82 178.68   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-c1-n2 harmonic 65.99 180.00   # Guess 0
-    angle_coeff @angle:n2-c1-o harmonic 69.15 171.79   # SOURCE3 2 0.3594
-    angle_coeff @angle:n2-c1-s harmonic 57.48 176.01   # SOURCE4 9 0.1123
-    angle_coeff @angle:n3-c1-n3 harmonic 57.36 180.00   # Guess 0
-    angle_coeff @angle:n4-c1-n4 harmonic 56.35 180.00   # Guess 0
-    angle_coeff @angle:na-c1-na harmonic 58.62 180.00   # Guess 0
-    angle_coeff @angle:ne-c1-o harmonic 69.39 172.33   # SOURCE3 1 0.0000
-    angle_coeff @angle:ne-c1-s harmonic 57.59 175.81   # SOURCE4 8 0.2356
-    angle_coeff @angle:nf-c1-o harmonic 69.39 172.33   # SOURCE3 1 same_as_ne-c1-o
-    angle_coeff @angle:nh-c1-nh harmonic 59.55 180.00   # Guess 0
-    angle_coeff @angle:n-c1-n harmonic 60.03 180.00   # Guess 0
-    angle_coeff @angle:no-c1-no harmonic 56.83 180.00   # Guess 0
-    angle_coeff @angle:oh-c1-oh harmonic 60.91 180.00   # Guess 0
-    angle_coeff @angle:o-c1-o harmonic 69.27 180.00   # Guess 0
-    angle_coeff @angle:os-c1-os harmonic 60.96 180.00   # Guess 0
-    angle_coeff @angle:p2-c1-p2 harmonic 80.59 180.00   # Guess 0
-    angle_coeff @angle:p3-c1-p3 harmonic 79.69 180.00   # Guess 0
-    angle_coeff @angle:p4-c1-p4 harmonic 79.69 180.00   # Guess 0
-    angle_coeff @angle:p5-c1-p5 harmonic 81.37 180.00   # Guess 0
-    angle_coeff @angle:s2-c1-s2 harmonic 55.83 180.00   # Guess 0
-    angle_coeff @angle:s4-c1-s4 harmonic 51.00 180.00   # Guess 0
-    angle_coeff @angle:s6-c1-s6 harmonic 51.72 180.00   # Guess 0
-    angle_coeff @angle:sh-c1-sh harmonic 53.01 180.00   # Guess 0
-    angle_coeff @angle:s-c1-s harmonic 54.63 180.00   # Guess 0
-    angle_coeff @angle:ss-c1-ss harmonic 53.04 180.00   # Guess 0
-    angle_coeff @angle:br-c2-br harmonic 68.56 115.06   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-c2-c2 harmonic 63.97 118.96   # SOURCE4 6 0.4902
-    angle_coeff @angle:br-c2-c3 harmonic 63.71 115.33   # SOURCE4 6 0.5872
-    angle_coeff @angle:br-c2-ce harmonic 63.21 121.59   # SOURCE4 7 0.7078
-    angle_coeff @angle:br-c2-h4 harmonic 43.04 113.94   # SOURCE4 6 0.4017
-    angle_coeff @angle:br-c2-ha harmonic 43.18 113.28   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-c2-c1 harmonic 72.26 116.77   # SOURCE3 1
-    angle_coeff @angle:c1-c2-c2 harmonic 70.34 121.62   # SOURCE3 1
-    angle_coeff @angle:c1-c2-c3 harmonic 64.22 124.92   # SOURCE4 17 0.7576
-    angle_coeff @angle:c1-c2-f harmonic 67.99 124.90   # SOURCE2 1 0.0000
-    angle_coeff @angle:c1-c2-ha harmonic 50.43 121.37   # SOURCE3 8 0.0055
-    angle_coeff @angle:c2-c2-c2 harmonic 69.84 121.81   # SOURCE3 10 0.3843
-    angle_coeff @angle:c2-c2-c3 harmonic 64.33 123.42   # SOURCE3 41 2.6057
-    angle_coeff @angle:c2-c2-ca harmonic 66.88 117.00   # SOURCE3 1
-    angle_coeff @angle:c2-c2-cc harmonic 70.22 117.21   # SOURCE3 2 0.3418
-    angle_coeff @angle:c2-c2-cd harmonic 70.22 117.21   # SOURCE3 2 same_as_c2-c2-cc
-    angle_coeff @angle:c2-c2-cl harmonic 58.43 122.85   # SOURCE4 23 0.6711
-    angle_coeff @angle:c2-c2-cx harmonic 64.50 125.40   # SOURCE4 12 1.8494
-    angle_coeff @angle:c2-c2-cy harmonic 70.42 103.30   # SOURCE2 1 0.0000
-    angle_coeff @angle:c2-c2-f harmonic 68.11 122.92   # SOURCE4 12 0.5301
-    angle_coeff @angle:c2-c2-h4 harmonic 49.75 122.54   # SOURCE4 69 1.1900
-    angle_coeff @angle:c2-c2-ha harmonic 50.04 120.94   # SOURCE3 254 1.3150
-    angle_coeff @angle:c2-c2-hc harmonic 50.30 119.70   # SOURCE3 1
-    angle_coeff @angle:c2-c2-hx harmonic 48.98 126.45   # SOURCE3 3 0.0219
-    angle_coeff @angle:c2-c2-i harmonic 56.28 121.03   # SOURCE3 2 0.0000
-    angle_coeff @angle:c2-c2-n1 harmonic 71.69 122.98   # HF/6-31G* 1
-    angle_coeff @angle:c2-c2-n2 harmonic 71.29 126.01   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-c2-n3 harmonic 70.33 124.55   # SOURCE3 1
-    angle_coeff @angle:c2-c2-n4 harmonic 67.18 121.52   # SOURCE3 5 1.2656
-    angle_coeff @angle:c2-c2-n harmonic 68.86 123.20   # SOURCE4 15 1.8657
-    angle_coeff @angle:c2-c2-na harmonic 69.83 121.38   # SOURCE3 26 6.9463
-    angle_coeff @angle:c2-c2-nh harmonic 69.80 124.99   # SOURCE3 7 0.9929
-    angle_coeff @angle:c2-c2-no harmonic 67.52 124.09   # SOURCE4 6 1.2772
-    angle_coeff @angle:c2-c2-o harmonic 71.92 130.89   # SOURCE3 2 0.0201
-    angle_coeff @angle:c2-c2-oh harmonic 71.64 122.07   # SOURCE4 6 1.0883
-    angle_coeff @angle:c2-c2-os harmonic 71.04 121.89   # SOURCE4 33 1.3457
-    angle_coeff @angle:c2-c2-p2 harmonic 84.73 115.10   # SOURCE3 1
-    angle_coeff @angle:c2-c2-p3 harmonic 75.19 124.83   # SOURCE3 5 2.1222
-    angle_coeff @angle:c2-c2-p4 harmonic 77.22 119.76   # SOURCE3 1
-    angle_coeff @angle:c2-c2-p5 harmonic 73.70 125.97   # SOURCE3 1
-    angle_coeff @angle:c2-c2-s4 harmonic 62.85 119.84   # SOURCE3 1
-    angle_coeff @angle:c2-c2-s6 harmonic 62.81 120.01   # SOURCE3 1
-    angle_coeff @angle:c2-c2-s harmonic 61.25 129.37   # SOURCE3 2 0.0000
-    angle_coeff @angle:c2-c2-sh harmonic 60.87 125.70   # SOURCE3 3 1.3390
-    angle_coeff @angle:c2-c2-ss harmonic 62.79 122.86   # SOURCE4 13 1.7467
-    angle_coeff @angle:c3-c2-c3 harmonic 62.70 116.52   # SOURCE3 15 3.1001
-    angle_coeff @angle:c3-c2-cc harmonic 63.22 125.39   # CORR 27
-    angle_coeff @angle:c3-c2-cd harmonic 63.22 125.39   # CORR 27
-    angle_coeff @angle:c3-c2-ce harmonic 64.17 123.08   # CORR 1288
-    angle_coeff @angle:c3-c2-cf harmonic 64.17 123.08   # CORR 1288
-    angle_coeff @angle:c3-c2-h4 harmonic 45.30 119.25   # SOURCE4 22 2.1707
-    angle_coeff @angle:c3-c2-ha harmonic 45.66 117.30   # SOURCE3 33 1.7453
-    angle_coeff @angle:c3-c2-hc harmonic 45.15 120.00   # SOURCE3 1
-    angle_coeff @angle:c3-c2-n2 harmonic 66.47 123.52   # SOURCE4 141 2.2935
-    angle_coeff @angle:c3-c2-n harmonic 66.79 114.80   # SOURCE4 12 1.8112
-    angle_coeff @angle:c3-c2-na harmonic 64.95 122.54   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-c2-ne harmonic 66.96 122.15   # SOURCE3 4 0.2197
-    angle_coeff @angle:c3-c2-nf harmonic 66.96 122.15   # SOURCE3 4 same_as_c3-c2-ne
-    angle_coeff @angle:c3-c2-nh harmonic 66.69 118.59   # SOURCE3 6 2.2622
-    angle_coeff @angle:c3-c2-o harmonic 67.88 123.18   # SOURCE4 5 0.9226
-    angle_coeff @angle:c3-c2-oh harmonic 68.50 115.04   # SOURCE4 36 2.0110
-    angle_coeff @angle:c3-c2-os harmonic 68.77 112.69   # SOURCE4 50 2.4254
-    angle_coeff @angle:c3-c2-p2 harmonic 78.98 122.74   # SOURCE3 2 0.0000
-    angle_coeff @angle:c3-c2-s harmonic 62.79 115.44   # SOURCE3 2 0.0115
-    angle_coeff @angle:c3-c2-ss harmonic 61.62 119.66   # SOURCE4 45 1.9732
-    angle_coeff @angle:ca-c2-ca harmonic 63.51 117.88   # SOURCE3 1
-    angle_coeff @angle:ca-c2-hc harmonic 45.28 123.30   # SOURCE3 1
-    angle_coeff @angle:c-c2-c2 harmonic 67.93 120.70   # SOURCE3 1
-    angle_coeff @angle:c-c2-c3 harmonic 63.87 119.70   # SOURCE3 1
-    angle_coeff @angle:c-c2-c harmonic 66.57 118.88   # SOURCE3 1
-    angle_coeff @angle:cc-c2-h4 harmonic 49.19 120.33   # SOURCE4 7 0.0865
-    angle_coeff @angle:cc-c2-ha harmonic 49.07 120.76   # SOURCE3 11 1.4155
-    angle_coeff @angle:cc-c2-nh harmonic 69.46 122.96   # SOURCE4 10 0.7347
-    angle_coeff @angle:cc-c2-o harmonic 72.80 123.59   # SOURCE4 6 0.0560
-    angle_coeff @angle:cd-c2-ha harmonic 49.07 120.76   # SOURCE3 11 1.4155
-    angle_coeff @angle:ce-c2-cl harmonic 58.06 123.90   # SOURCE4 11 0.3570
-    angle_coeff @angle:ce-c2-h4 harmonic 49.38 122.29   # SOURCE4 75 1.4008
-    angle_coeff @angle:ce-c2-ha harmonic 49.57 121.19   # SOURCE3 122 0.5318
-    angle_coeff @angle:ce-c2-na harmonic 68.82 123.71   # SOURCE4 6 2.0109
-    angle_coeff @angle:ce-c2-nh harmonic 70.64 120.72   # SOURCE4 93 2.2537
-    angle_coeff @angle:ce-c2-no harmonic 68.45 119.65   # SOURCE4 5 0.9817
-    angle_coeff @angle:ce-c2-o harmonic 73.66 123.08   # SOURCE4 5 0.2391
-    angle_coeff @angle:ce-c2-oh harmonic 70.90 123.27   # SOURCE4 42 1.8111
-    angle_coeff @angle:ce-c2-os harmonic 70.47 122.52   # SOURCE4 51 2.4680
-    angle_coeff @angle:cf-c2-ha harmonic 49.57 121.19   # SOURCE3 122 same_as_ce-c2-ha
-    angle_coeff @angle:c-c2-ha harmonic 47.67 121.33   # SOURCE3 4 0.2462
-    angle_coeff @angle:c-c2-hc harmonic 48.00 119.70   # SOURCE3 1
-    angle_coeff @angle:cl-c2-cl harmonic 55.44 114.27   # SOURCE4 10 0.5850
-    angle_coeff @angle:cl-c2-h4 harmonic 40.76 113.77   # SOURCE4 9 0.6228
-    angle_coeff @angle:cl-c2-ha harmonic 40.86 113.20   # SOURCE3 1 0.0000
-    angle_coeff @angle:cx-c2-ha harmonic 46.61 115.89   # SOURCE4 15 0.3682
-    angle_coeff @angle:f-c2-f harmonic 70.67 109.60   # SOURCE2 2 0.6000
-    angle_coeff @angle:f-c2-ha harmonic 51.25 110.00   # SOURCE2 1 0.0000
-    angle_coeff @angle:h4-c2-n2 harmonic 52.40 120.69   # SOURCE4 13 1.3105
-    angle_coeff @angle:h4-c2-n harmonic 50.48 113.57   # SOURCE4 26 1.0283
-    angle_coeff @angle:h4-c2-na harmonic 51.03 113.22   # SOURCE4 9 0.6345
-    angle_coeff @angle:h4-c2-ne harmonic 52.87 119.63   # SOURCE4 10 1.6786
-    angle_coeff @angle:h4-c2-nh harmonic 51.55 115.64   # SOURCE4 31 1.0081
-    angle_coeff @angle:h4-c2-no harmonic 49.39 113.38   # SOURCE4 6 0.1240
-    angle_coeff @angle:h4-c2-os harmonic 52.23 113.70   # SOURCE3 13 2.0464
-    angle_coeff @angle:h4-c2-ss harmonic 42.85 118.47   # SOURCE3 9 2.5335
-    angle_coeff @angle:h5-c2-n2 harmonic 52.41 120.16   # SOURCE4 27 1.8999
-    angle_coeff @angle:h5-c2-na harmonic 48.23 126.39   # SOURCE3 4 0.3299
-    angle_coeff @angle:h5-c2-ne harmonic 52.76 119.62   # SOURCE4 17 1.3235
-    angle_coeff @angle:h5-c2-nh harmonic 51.85 113.93   # SOURCE4 50 0.8394
-    angle_coeff @angle:ha-c2-ha harmonic 38.02 117.65   # SOURCE3 349 1.3426
-    angle_coeff @angle:ha-c2-n1 harmonic 51.83 120.76   # SOURCE3 8 0.6632
-    angle_coeff @angle:ha-c2-n2 harmonic 52.39 120.54   # SOURCE3 92 1.4571
-    angle_coeff @angle:ha-c2-n3 harmonic 52.44 113.54   # SOURCE3 1
-    angle_coeff @angle:ha-c2-n harmonic 50.49 113.40   # SOURCE3 4 1.2182
-    angle_coeff @angle:ha-c2-na harmonic 51.18 112.42   # SOURCE3 8 0.6507
-    angle_coeff @angle:ha-c2-ne harmonic 52.48 121.18   # SOURCE3 68 0.6824
-    angle_coeff @angle:ha-c2-nf harmonic 52.48 121.18   # SOURCE3 68 same_as_ha-c2-ne
-    angle_coeff @angle:ha-c2-nh harmonic 51.29 116.68   # SOURCE3 13 2.5734
-    angle_coeff @angle:ha-c2-no harmonic 49.64 112.14   # SOURCE3 2 0.0264
-    angle_coeff @angle:ha-c2-o harmonic 55.30 117.23   # SOURCE3 2 0.0201
-    angle_coeff @angle:ha-c2-oh harmonic 52.34 116.18   # SOURCE3 2 0.0000
-    angle_coeff @angle:ha-c2-os harmonic 52.43 112.69   # SOURCE3 13 2.5851
-    angle_coeff @angle:ha-c2-p2 harmonic 55.74 121.48   # SOURCE3 122 0.4329
-    angle_coeff @angle:ha-c2-p3 harmonic 52.04 114.31   # SOURCE3 3 0.0000
-    angle_coeff @angle:ha-c2-p4 harmonic 51.62 117.86   # SOURCE3 1
-    angle_coeff @angle:ha-c2-p5 harmonic 49.81 120.10   # SOURCE3 2 0.0000
-    angle_coeff @angle:ha-c2-pe harmonic 55.05 121.46   # SOURCE3 104 0.7821
-    angle_coeff @angle:ha-c2-pf harmonic 55.05 121.46   # SOURCE3 104 same_as_ha-c2-pe
-    angle_coeff @angle:ha-c2-s2 harmonic 46.19 118.74   # SOURCE3 2 0.0000
-    angle_coeff @angle:ha-c2-s4 harmonic 42.81 115.30   # SOURCE3 2 0.0000
-    angle_coeff @angle:ha-c2-s harmonic 43.42 115.70   # SOURCE3 2 0.0000
-    angle_coeff @angle:ha-c2-s6 harmonic 42.58 116.60   # SOURCE3 2 0.0000
-    angle_coeff @angle:ha-c2-sh harmonic 43.04 111.74   # SOURCE3 1 0.0000
-    angle_coeff @angle:ha-c2-ss harmonic 43.18 116.72   # SOURCE3 7 2.7543
-    angle_coeff @angle:hc-c2-hc harmonic 37.81 118.92   # SOURCE3 1
-    angle_coeff @angle:hc-c2-n2 harmonic 52.42 120.40   # SOURCE3 1
-    angle_coeff @angle:hc-c2-n harmonic 50.35 114.04   # SOURCE3 1
-    angle_coeff @angle:hc-c2-na harmonic 49.73 119.10   # SOURCE3 1
-    angle_coeff @angle:hc-c2-nh harmonic 52.03 113.36   # SOURCE3 1
-    angle_coeff @angle:hc-c2-no harmonic 49.64 112.12   # SOURCE3 1
-    angle_coeff @angle:hc-c2-oh harmonic 52.33 116.22   # SOURCE3 1
-    angle_coeff @angle:hc-c2-os harmonic 51.65 116.11   # SOURCE3 1
-    angle_coeff @angle:hc-c2-p3 harmonic 51.40 117.19   # SOURCE3 1
-    angle_coeff @angle:hc-c2-p5 harmonic 49.92 119.58   # SOURCE3 1
-    angle_coeff @angle:hc-c2-s4 harmonic 42.66 116.12   # SOURCE3 1
-    angle_coeff @angle:hc-c2-s6 harmonic 42.79 115.45   # SOURCE3 1
-    angle_coeff @angle:hc-c2-sh harmonic 42.31 115.63   # SOURCE3 1
-    angle_coeff @angle:hc-c2-ss harmonic 43.38 115.62   # SOURCE3 1
-    angle_coeff @angle:hx-c2-n4 harmonic 48.42 113.03   # SOURCE3 3 0.3873
-    angle_coeff @angle:i-c2-i harmonic 60.96 117.94   # SOURCE3 1 0.0000
-    angle_coeff @angle:n1-c2-n1 harmonic 73.61 124.15   # HF/6-31G* 1
-    angle_coeff @angle:n2-c2-n2 harmonic 77.96 113.82   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-c2-n4 harmonic 72.03 113.05   # SOURCE4 6 0.3318
-    angle_coeff @angle:n2-c2-na harmonic 71.71 123.62   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-c2-nh harmonic 72.62 124.27   # SOURCE3 12 2.4114
-    angle_coeff @angle:n2-c2-oh harmonic 74.36 122.08   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-c2-os harmonic 74.32 119.82   # SOURCE4 20 1.2664
-    angle_coeff @angle:n2-c2-ss harmonic 62.86 129.77   # SOURCE3 1 0.0000
-    angle_coeff @angle:n3-c2-n3 harmonic 73.45 118.47   # SOURCE3 1
-    angle_coeff @angle:n4-c2-n4 harmonic 67.72 113.93   # SOURCE3 1 0.0000
-    angle_coeff @angle:n4-c2-ss harmonic 64.40 116.26   # SOURCE4 7 2.4226
-    angle_coeff @angle:na-c2-na harmonic 73.65 109.33   # SOURCE3 3 3.0187
-    angle_coeff @angle:ne-c2-nh harmonic 73.03 123.56   # CORR 128
-    angle_coeff @angle:ne-c2-os harmonic 74.86 118.76   # SOURCE4 5 0.3382
-    angle_coeff @angle:ne-c2-ss harmonic 65.41 120.06   # SOURCE4 9 1.3423
-    angle_coeff @angle:nf-c2-nh harmonic 73.03 123.56   # CORR 128
-    angle_coeff @angle:nh-c2-nh harmonic 74.46 112.72   # SOURCE4 257 1.8176
-    angle_coeff @angle:nh-c2-oh harmonic 74.05 117.16   # SOURCE4 7 0.8698
-    angle_coeff @angle:nh-c2-os harmonic 74.32 114.29   # SOURCE4 18 1.0900
-    angle_coeff @angle:nh-c2-ss harmonic 67.23 111.55   # SOURCE4 37 1.1778
-    angle_coeff @angle:n-c2-n2 harmonic 70.56 125.95   # SOURCE3 2 5.0202
-    angle_coeff @angle:n-c2-n harmonic 71.55 113.23   # SOURCE3 1 0.0000
-    angle_coeff @angle:n-c2-na harmonic 74.57 105.42   # SOURCE3 1 0.0000
-    angle_coeff @angle:n-c2-ne harmonic 70.89 125.38   # SOURCE4 10 1.6819
-    angle_coeff @angle:n-c2-nh harmonic 74.20 109.14   # SOURCE4 22 1.5634
-    angle_coeff @angle:no-c2-no harmonic 69.43 113.90   # SOURCE3 1 0.0000
-    angle_coeff @angle:n-c2-ss harmonic 66.83 111.06   # SOURCE4 9 0.5522
-    angle_coeff @angle:oh-c2-oh harmonic 76.03 114.33   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-c2-o harmonic 80.23 121.69   # SOURCE3 1
-    angle_coeff @angle:o-c2-oh harmonic 76.69 121.23   # SOURCE4 6 0.0958
-    angle_coeff @angle:o-c2-s harmonic 64.15 127.68   # SOURCE3 2 0.0547
-    angle_coeff @angle:os-c2-os harmonic 74.21 115.80   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-c2-p2 harmonic 100.59 129.80   # SOURCE3 1
-    angle_coeff @angle:p3-c2-p3 harmonic 97.08 115.54   # SOURCE3 1 0.0000
-    angle_coeff @angle:p5-c2-p5 harmonic 92.92 121.85   # SOURCE3 1
-    angle_coeff @angle:s4-c2-s4 harmonic 61.89 120.32   # SOURCE3 1
-    angle_coeff @angle:s4-c2-s6 harmonic 61.98 119.95   # SOURCE3 1
-    angle_coeff @angle:s6-c2-s6 harmonic 61.98 119.97   # SOURCE3 1
-    angle_coeff @angle:sh-c2-sh harmonic 63.96 110.48   # SOURCE3 1 0.0000
-    angle_coeff @angle:sh-c2-ss harmonic 62.65 117.82   # SOURCE3 1
-    angle_coeff @angle:s-c2-s harmonic 62.47 121.67   # SOURCE3 1
-    angle_coeff @angle:ss-c2-ss harmonic 62.77 120.24   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-c3-br harmonic 67.46 109.03   # SOURCE4 6 0.5435
-    angle_coeff @angle:br-c3-c1 harmonic 62.77 111.80   # SOURCE2 3 0.2160
-    angle_coeff @angle:br-c3-c3 harmonic 63.03 109.25   # SOURCE3 10 0.5685
-    angle_coeff @angle:br-c3-c harmonic 62.92 110.37   # SOURCE4 13 2.4747
-    angle_coeff @angle:br-c3-h1 harmonic 43.12 103.04   # SOURCE3 5 0.3092
-    angle_coeff @angle:br-c3-h2 harmonic 42.34 107.10   # SOURCE4 7 0.2378
-    angle_coeff @angle:br-c3-hc harmonic 42.40 106.50   # SOURCE3 1
-    angle_coeff @angle:c1-c3-c1 harmonic 66.50 109.00   # SOURCE2 1 0.0000
-    angle_coeff @angle:c1-c3-c2 harmonic 65.00 111.11   # SOURCE4 12 0.7366
-    angle_coeff @angle:c1-c3-c3 harmonic 64.29 111.42   # SOURCE4 197 1.2106
-    angle_coeff @angle:c1-c3-ca harmonic 64.93 110.95   # SOURCE4 28 1.1203
-    angle_coeff @angle:c1-c3-cc harmonic 64.32 114.20   # CORR 13
-    angle_coeff @angle:c1-c3-cd harmonic 64.32 114.20   # CORR 13
-    angle_coeff @angle:c1-c3-cl harmonic 58.49 110.63   # SOURCE2 3 1.2257
-    angle_coeff @angle:c1-c3-h1 harmonic 48.35 109.29   # SOURCE4 133 0.5701
-    angle_coeff @angle:c1-c3-hc harmonic 48.25 109.75   # SOURCE3 12 0.8436
-    angle_coeff @angle:c1-c3-hx harmonic 47.76 112.05   # SOURCE4 17 0.2587
-    angle_coeff @angle:c1-c3-n3 harmonic 67.03 112.59   # SOURCE4 28 0.9555
-    angle_coeff @angle:c1-c3-n4 harmonic 66.53 112.04   # SOURCE4 11 0.5701
-    angle_coeff @angle:c1-c3-n harmonic 67.41 112.08   # SOURCE4 18 0.9568
-    angle_coeff @angle:c1-c3-nh harmonic 67.25 112.79   # SOURCE4 8 0.9453
-    angle_coeff @angle:c1-c3-oh harmonic 69.49 109.14   # SOURCE4 39 0.6500
-    angle_coeff @angle:c1-c3-os harmonic 69.27 108.88   # SOURCE4 31 0.9597
-    angle_coeff @angle:c2-c3-c2 harmonic 63.93 112.08   # SOURCE4 153 0.7742
-    angle_coeff @angle:c2-c3-c3 harmonic 63.53 111.44   # SOURCE4 2891 1.7167
-    angle_coeff @angle:c2-c3-ca harmonic 63.71 112.45   # SOURCE4 141 1.6755
-    angle_coeff @angle:c2-c3-cc harmonic 64.24 111.64   # CORR 32
-    angle_coeff @angle:c2-c3-cd harmonic 64.24 111.64   # CORR 32
-    angle_coeff @angle:c2-c3-ce harmonic 64.05 111.87   # CORR 38
-    angle_coeff @angle:c2-c3-cf harmonic 64.05 111.87   # CORR 38
-    angle_coeff @angle:c2-c3-cl harmonic 57.71 112.07   # SOURCE4 6 0.9936
-    angle_coeff @angle:c2-c3-cx harmonic 63.65 112.62   # SOURCE4 17 1.3287
-    angle_coeff @angle:c2-c3-cy harmonic 66.76 101.33   # SOURCE4 58 0.9262
-    angle_coeff @angle:c2-c3-f harmonic 66.52 110.96   # SOURCE4 25 0.2829
-    angle_coeff @angle:c2-c3-h1 harmonic 47.03 110.46   # SOURCE3 17 1.1525
-    angle_coeff @angle:c2-c3-h2 harmonic 46.84 111.19   # SOURCE4 17 0.8311
-    angle_coeff @angle:c2-c3-hc harmonic 47.03 110.49   # SOURCE3 159 0.7479
-    angle_coeff @angle:c2-c3-hx harmonic 46.83 111.45   # SOURCE4 20 0.9004
-    angle_coeff @angle:c2-c3-n2 harmonic 67.09 108.99   # SOURCE4 10 1.2025
-    angle_coeff @angle:c2-c3-n3 harmonic 66.47 111.52   # SOURCE4 158 1.4012
-    angle_coeff @angle:c2-c3-n harmonic 66.73 111.38   # SOURCE4 67 1.7559
-    angle_coeff @angle:c2-c3-na harmonic 66.24 113.30   # SOURCE4 27 1.2945
-    angle_coeff @angle:c2-c3-nh harmonic 67.10 110.27   # SOURCE4 56 1.8018
-    angle_coeff @angle:c2-c3-oh harmonic 68.18 110.21   # SOURCE4 220 1.4197
-    angle_coeff @angle:c2-c3-os harmonic 68.45 108.48   # SOURCE4 204 1.6082
-    angle_coeff @angle:c2-c3-s4 harmonic 62.57 109.73   # SOURCE4 6 0.1722
-    angle_coeff @angle:c2-c3-ss harmonic 63.62 104.97   # SOURCE3 2 2.2248
-    angle_coeff @angle:c3-c3-c3 harmonic 63.21 110.63   # SOURCE3 507 2.7845
-    angle_coeff @angle:c3-c3-ca harmonic 63.25 112.09   # SOURCE4 3859 1.5523
-    angle_coeff @angle:c3-c3-cc harmonic 63.58 111.89   # CORR 700
-    angle_coeff @angle:c3-c3-cd harmonic 63.58 111.89   # CORR 700
-    angle_coeff @angle:c3-c3-ce harmonic 63.70 111.06   # CORR 490
-    angle_coeff @angle:c3-c3-cf harmonic 63.70 111.06   # CORR 490
-    angle_coeff @angle:c3-c3-cl harmonic 57.85 110.33   # SOURCE3 20 1.1495
-    angle_coeff @angle:c3-c3-cx harmonic 63.30 111.82   # SOURCE4 179 2.4814
-    angle_coeff @angle:c3-c3-cy harmonic 63.63 109.62   # SOURCE3 5 2.0747
-    angle_coeff @angle:c3-c3-f harmonic 66.22 109.41   # SOURCE3 18 1.1878
-    angle_coeff @angle:c3-c3-h1 harmonic 46.36 110.07   # SOURCE3 457 1.1542
-    angle_coeff @angle:c3-c3-h2 harmonic 46.02 111.59   # SOURCE3 8 1.1217
-    angle_coeff @angle:c3-c3-hc harmonic 46.37 110.05   # SOURCE3 2092 0.6991
-    angle_coeff @angle:c3-c3-hx harmonic 46.02 111.74   # SOURCE3 15 1.2365
-    angle_coeff @angle:c3-c3-i harmonic 58.48 110.96   # SOURCE3 2 0.0000
-    angle_coeff @angle:c3-c3-n1 harmonic 66.64 108.86   # SOURCE4 9 0.8093
-    angle_coeff @angle:c3-c3-n2 harmonic 66.40 109.16   # SOURCE3 8 1.4079
-    angle_coeff @angle:c3-c3-n3 harmonic 66.18 110.38   # SOURCE3 69 2.9054
-    angle_coeff @angle:c3-c3-n4 harmonic 64.45 114.32   # SOURCE4 567 2.4412
-    angle_coeff @angle:c3-c3-n harmonic 65.85 112.13   # SOURCE3 31 2.0700
-    angle_coeff @angle:c3-c3-na harmonic 65.73 112.81   # SOURCE4 595 1.5050
-    angle_coeff @angle:c3-c3-nh harmonic 66.39 110.45   # SOURCE4 1514 1.3881
-    angle_coeff @angle:c3-c3-no harmonic 65.21 109.27   # SOURCE4 25 1.1817
-    angle_coeff @angle:c3-c3-o harmonic 68.59 112.97   # SOURCE4 14 1.0277
-    angle_coeff @angle:c3-c3-oh harmonic 67.72 109.43   # SOURCE3 48 1.5023
-    angle_coeff @angle:c3-c3-os harmonic 67.78 108.42   # SOURCE3 122 1.6759
-    angle_coeff @angle:c3-c3-p3 harmonic 76.46 113.19   # SOURCE4 15 0.2974
-    angle_coeff @angle:c3-c3-p5 harmonic 77.70 112.32   # SOURCE4 106 1.1753
-    angle_coeff @angle:c3-c3-s4 harmonic 62.16 110.07   # SOURCE4 38 0.8510
-    angle_coeff @angle:c3-c3-s6 harmonic 62.98 110.00   # SOURCE4 152 1.4278
-    angle_coeff @angle:c3-c3-sh harmonic 60.98 113.02   # SOURCE4 80 1.3442
-    angle_coeff @angle:c3-c3-ss harmonic 61.10 112.69   # SOURCE3 24 2.1842
-    angle_coeff @angle:c3-c3-sy harmonic 62.81 109.91   # SOURCE4 22 0.9248
-    angle_coeff @angle:ca-c3-ca harmonic 63.66 112.26   # SOURCE4 385 1.7047
-    angle_coeff @angle:ca-c3-cc harmonic 63.92 112.38   # CORR 69
-    angle_coeff @angle:ca-c3-cd harmonic 63.92 112.38   # CORR 69
-    angle_coeff @angle:ca-c3-ce harmonic 63.81 112.33   # SOURCE4 51 1.1929
-    angle_coeff @angle:ca-c3-cl harmonic 57.85 111.31   # SOURCE4 16 0.8077
-    angle_coeff @angle:ca-c3-cx harmonic 63.69 112.10   # SOURCE4 5 2.1117
-    angle_coeff @angle:ca-c3-f harmonic 66.14 111.76   # SOURCE4 449 0.3492
-    angle_coeff @angle:ca-c3-h1 harmonic 46.78 110.95   # SOURCE3 12 1.1170
-    angle_coeff @angle:ca-c3-h2 harmonic 47.03 109.66   # SOURCE4 29 1.2184
-    angle_coeff @angle:ca-c3-hc harmonic 46.96 110.15   # SOURCE3 47 1.2602
-    angle_coeff @angle:ca-c3-hx harmonic 46.69 111.44   # SOURCE4 33 0.4691
-    angle_coeff @angle:ca-c3-n2 harmonic 65.92 112.49   # SOURCE4 22 1.1043
-    angle_coeff @angle:ca-c3-n3 harmonic 66.18 112.13   # SOURCE4 387 1.2309
-    angle_coeff @angle:ca-c3-n4 harmonic 64.87 114.54   # SOURCE4 22 2.3986
-    angle_coeff @angle:ca-c3-n harmonic 66.29 112.43   # SOURCE4 201 1.5133
-    angle_coeff @angle:ca-c3-na harmonic 66.27 112.81   # SOURCE4 104 1.5807
-    angle_coeff @angle:ca-c3-nc harmonic 68.20 106.51   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-c3-nd harmonic 68.20 106.51   # SOURCE3 1 same_as_ca-c3-nc
-    angle_coeff @angle:ca-c3-nh harmonic 66.64 111.41   # SOURCE4 147 1.0074
-    angle_coeff @angle:ca-c3-oh harmonic 67.94 110.55   # SOURCE4 348 1.2310
-    angle_coeff @angle:ca-c3-os harmonic 68.19 108.89   # SOURCE4 411 1.0102
-    angle_coeff @angle:ca-c3-p5 harmonic 77.64 113.41   # SOURCE4 19 1.4444
-    angle_coeff @angle:ca-c3-s6 harmonic 62.87 111.36   # SOURCE4 15 1.4775
-    angle_coeff @angle:ca-c3-ss harmonic 61.90 110.66   # SOURCE4 78 1.4797
-    angle_coeff @angle:ca-c3-sx harmonic 62.16 110.80   # SOURCE4 16 0.5396
-    angle_coeff @angle:c-c3-c1 harmonic 64.56 112.64   # SOURCE4 11 1.0678
-    angle_coeff @angle:c-c3-c2 harmonic 64.14 111.32   # SOURCE4 92 1.8522
-    angle_coeff @angle:c-c3-c3 harmonic 63.79 110.53   # SOURCE3 62 1.9636
-    angle_coeff @angle:c-c3-c harmonic 64.06 111.61   # SOURCE4 151 2.1872
-    angle_coeff @angle:c-c3-ca harmonic 64.13 110.99   # SOURCE4 481 1.7257
-    angle_coeff @angle:c-c3-cc harmonic 63.89 112.89   # CORR 104
-    angle_coeff @angle:cc-c3-cc harmonic 64.61 111.05   # CORR 19
-    angle_coeff @angle:cc-c3-cd harmonic 67.30 102.35   # SOURCE3 1 0.0000
-    angle_coeff @angle:cc-c3-cx harmonic 63.85 112.55   # SOURCE4 5 1.4317
-    angle_coeff @angle:c-c3-cd harmonic 63.89 112.89   # CORR 104
-    angle_coeff @angle:c-c3-ce harmonic 64.02 111.98   # SOURCE4 16 2.1388
-    angle_coeff @angle:cc-c3-f harmonic 66.70 111.22   # CORR 69
-    angle_coeff @angle:cc-c3-h1 harmonic 47.03 111.62   # SOURCE3 20 1.0215
-    angle_coeff @angle:cc-c3-hc harmonic 47.20 110.86   # SOURCE3 85 1.0276
-    angle_coeff @angle:cc-c3-hx harmonic 47.17 111.02   # SOURCE4 9 0.7503
-    angle_coeff @angle:c-c3-cl harmonic 57.94 111.16   # SOURCE4 41 1.2257
-    angle_coeff @angle:cc-c3-n2 harmonic 66.85 110.47   # SOURCE4 11 0.5153
-    angle_coeff @angle:cc-c3-n3 harmonic 66.79 111.17   # CORR 111
-    angle_coeff @angle:cc-c3-n4 harmonic 64.88 115.58   # SOURCE4 6 1.1723
-    angle_coeff @angle:cc-c3-n harmonic 66.84 111.71   # CORR 32
-    angle_coeff @angle:cc-c3-na harmonic 66.43 113.39   # SOURCE4 8 0.8010
-    angle_coeff @angle:cc-c3-nc harmonic 68.37 107.04   # SOURCE3 2 0.0000
-    angle_coeff @angle:cc-c3-nh harmonic 66.68 112.38   # CORR 21
-    angle_coeff @angle:cc-c3-oh harmonic 68.13 111.10   # CORR 116
-    angle_coeff @angle:cc-c3-os harmonic 68.51 109.01   # CORR 91
-    angle_coeff @angle:cc-c3-p5 harmonic 76.89 116.23   # SOURCE4 6 0.7766
-    angle_coeff @angle:cc-c3-sh harmonic 61.11 114.02   # SOURCE3 1 same_as_cd-c3-sh
-    angle_coeff @angle:cc-c3-ss harmonic 61.95 111.06   # CORR 43
-    angle_coeff @angle:c-c3-cx harmonic 64.08 111.09   # SOURCE4 9 1.2357
-    angle_coeff @angle:cd-c3-cd harmonic 64.61 111.05   # CORR 19
-    angle_coeff @angle:cd-c3-f harmonic 66.70 111.22   # CORR 69
-    angle_coeff @angle:cd-c3-h1 harmonic 47.03 111.62   # SOURCE3 20 1.0215
-    angle_coeff @angle:cd-c3-hc harmonic 47.20 110.86   # SOURCE3 85 1.0276
-    angle_coeff @angle:cd-c3-n3 harmonic 66.79 111.17   # CORR 111
-    angle_coeff @angle:cd-c3-n harmonic 66.84 111.71   # CORR 32
-    angle_coeff @angle:cd-c3-nd harmonic 68.37 107.04   # SOURCE3 2 same_as_cc-c3-nc
-    angle_coeff @angle:cd-c3-nh harmonic 66.68 112.38   # CORR 21
-    angle_coeff @angle:cd-c3-oh harmonic 68.13 111.10   # CORR 116
-    angle_coeff @angle:cd-c3-os harmonic 68.51 109.01   # CORR 91
-    angle_coeff @angle:cd-c3-sh harmonic 61.11 114.02   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-c3-ss harmonic 61.95 111.06   # CORR 43
-    angle_coeff @angle:ce-c3-ce harmonic 64.24 111.44   # SOURCE4 18 0.3695
-    angle_coeff @angle:ce-c3-cy harmonic 66.33 102.85   # CORR 55
-    angle_coeff @angle:ce-c3-h1 harmonic 47.30 109.59   # CORR 119
-    angle_coeff @angle:ce-c3-hc harmonic 47.00 110.98   # SOURCE3 27 0.1559
-    angle_coeff @angle:ce-c3-n3 harmonic 66.45 111.83   # CORR 28
-    angle_coeff @angle:ce-c3-n harmonic 67.09 110.41   # SOURCE4 6 1.1405
-    angle_coeff @angle:ce-c3-oh harmonic 68.00 111.05   # SOURCE4 17 1.5159
-    angle_coeff @angle:ce-c3-os harmonic 68.64 108.10   # SOURCE4 16 1.9583
-    angle_coeff @angle:ce-c3-ss harmonic 61.87 111.10   # SOURCE4 7 2.0156
-    angle_coeff @angle:c-c3-f harmonic 66.82 109.98   # SOURCE4 38 0.9895
-    angle_coeff @angle:cf-c3-cy harmonic 66.33 102.85   # CORR 55
-    angle_coeff @angle:cf-c3-h1 harmonic 47.30 109.59   # CORR 119
-    angle_coeff @angle:cf-c3-hc harmonic 47.00 110.98   # SOURCE3 27 same_as_ce-c3-hc
-    angle_coeff @angle:cf-c3-n3 harmonic 66.45 111.83   # CORR 28
-    angle_coeff @angle:c-c3-h1 harmonic 47.63 107.66   # SOURCE3 66 1.4015
-    angle_coeff @angle:c-c3-h2 harmonic 47.16 109.69   # SOURCE4 38 1.0614
-    angle_coeff @angle:c-c3-hc harmonic 47.20 109.68   # SOURCE3 614 0.6426
-    angle_coeff @angle:c-c3-hx harmonic 47.23 109.54   # SOURCE4 47 0.6627
-    angle_coeff @angle:cl-c3-cl harmonic 54.23 111.03   # SOURCE2 6 1.1324
-    angle_coeff @angle:cl-c3-f harmonic 59.15 109.02   # SOURCE4 15 0.3609
-    angle_coeff @angle:cl-c3-h1 harmonic 40.66 105.93   # SOURCE3 19 1.1883
-    angle_coeff @angle:cl-c3-h2 harmonic 40.44 107.14   # SOURCE4 50 0.5973
-    angle_coeff @angle:cl-c3-hc harmonic 40.33 107.65   # SOURCE2 2 2.2500
-    angle_coeff @angle:cl-c3-os harmonic 60.38 111.40   # SOURCE4 8 0.8275
-    angle_coeff @angle:cl-c3-ss harmonic 57.60 112.94   # SOURCE4 10 1.4625
-    angle_coeff @angle:c-c3-n2 harmonic 66.92 109.55   # SOURCE4 55 1.4579
-    angle_coeff @angle:c-c3-n3 harmonic 66.59 111.14   # SOURCE4 629 1.6673
-    angle_coeff @angle:c-c3-n4 harmonic 65.07 114.21   # SOURCE4 27 1.5388
-    angle_coeff @angle:c-c3-n harmonic 66.67 111.56   # SOURCE3 28 1.7981
-    angle_coeff @angle:c-c3-na harmonic 66.81 111.37   # SOURCE4 31 1.6229
-    angle_coeff @angle:c-c3-nh harmonic 67.36 109.43   # SOURCE4 42 1.7022
-    angle_coeff @angle:c-c3-oh harmonic 68.65 108.70   # SOURCE4 299 1.3415
-    angle_coeff @angle:c-c3-os harmonic 68.03 109.82   # SOURCE3 10 2.0612
-    angle_coeff @angle:c-c3-p5 harmonic 78.76 110.41   # SOURCE4 15 2.2683
-    angle_coeff @angle:c-c3-s6 harmonic 63.26 110.22   # SOURCE4 5 2.0076
-    angle_coeff @angle:c-c3-sh harmonic 62.46 108.82   # SOURCE4 12 0.8354
-    angle_coeff @angle:c-c3-ss harmonic 61.70 111.58   # SOURCE3 5 1.9506
-    angle_coeff @angle:cx-c3-cx harmonic 63.53 112.58   # SOURCE4 7 1.2211
-    angle_coeff @angle:cx-c3-h1 harmonic 47.04 109.64   # SOURCE4 175 0.8822
-    angle_coeff @angle:cx-c3-hc harmonic 46.92 110.20   # SOURCE4 356 0.8798
-    angle_coeff @angle:cx-c3-hx harmonic 46.38 112.81   # SOURCE4 12 0.0977
-    angle_coeff @angle:cx-c3-n3 harmonic 65.83 113.22   # SOURCE4 33 1.3978
-    angle_coeff @angle:cx-c3-n4 harmonic 68.88 101.51   # SOURCE4 12 0.0760
-    angle_coeff @angle:cx-c3-n harmonic 66.22 112.59   # SOURCE4 22 0.8034
-    angle_coeff @angle:cx-c3-oh harmonic 68.10 109.97   # SOURCE4 25 1.3176
-    angle_coeff @angle:cx-c3-os harmonic 68.40 108.16   # SOURCE4 26 1.0162
-    angle_coeff @angle:cy-c3-h1 harmonic 47.00 107.88   # SOURCE4 162 0.9624
-    angle_coeff @angle:cy-c3-hc harmonic 46.51 110.17   # SOURCE3 16 0.5693
-    angle_coeff @angle:cy-c3-n3 harmonic 65.63 112.72   # SOURCE4 7 1.0639
-    angle_coeff @angle:cy-c3-oh harmonic 67.22 111.56   # SOURCE4 138 0.5051
-    angle_coeff @angle:cy-c3-os harmonic 68.45 106.79   # SOURCE4 5 1.0955
-    angle_coeff @angle:f-c3-f harmonic 71.26 107.16   # SOURCE2 10 1.1324
-    angle_coeff @angle:f-c3-h1 harmonic 51.57 107.85   # SOURCE3 14 0.9537
-    angle_coeff @angle:f-c3-h2 harmonic 51.36 108.41   # SOURCE3 6 0.5081
-    angle_coeff @angle:f-c3-h3 harmonic 51.05 110.01   # SOURCE4 19 0.6811
-    angle_coeff @angle:f-c3-hc harmonic 51.33 108.92   # SOURCE2 5 3.0534
-    angle_coeff @angle:f-c3-n2 harmonic 69.23 110.40   # SOURCE2 3 2.6470
-    angle_coeff @angle:f-c3-os harmonic 70.66 110.61   # SOURCE4 45 1.1755
-    angle_coeff @angle:f-c3-p5 harmonic 80.63 107.25   # SOURCE4 11 1.1735
-    angle_coeff @angle:f-c3-s6 harmonic 64.18 109.67   # SOURCE4 24 0.4116
-    angle_coeff @angle:f-c3-ss harmonic 62.13 111.89   # SOURCE4 11 0.9479
-    angle_coeff @angle:h1-c3-h1 harmonic 39.18 109.55   # SOURCE3 1888 1.1205
-    angle_coeff @angle:h1-c3-n1 harmonic 49.99 107.31   # HF/6-31G* 1
-    angle_coeff @angle:h1-c3-n2 harmonic 49.26 109.61   # SOURCE3 63 1.0452
-    angle_coeff @angle:h1-c3-n3 harmonic 49.39 109.92   # SOURCE3 313 1.1810
-    angle_coeff @angle:h1-c3-n harmonic 49.82 109.32   # SOURCE3 91 1.0325
-    angle_coeff @angle:h1-c3-na harmonic 49.90 109.45   # SOURCE3 53 0.9555
-    angle_coeff @angle:h1-c3-nc harmonic 50.11 108.57   # SOURCE3 6 0.0764
-    angle_coeff @angle:h1-c3-nd harmonic 50.11 108.57   # SOURCE3 6 same_as_h1-c3-nc
-    angle_coeff @angle:h1-c3-nh harmonic 49.73 109.96   # SOURCE3 70 0.7000
-    angle_coeff @angle:h1-c3-no harmonic 48.66 105.15   # SOURCE4 16 0.4950
-    angle_coeff @angle:h1-c3-o harmonic 52.53 117.19   # SOURCE3 6 0.0003
-    angle_coeff @angle:h1-c3-oh harmonic 50.97 109.88   # SOURCE3 63 1.3172
-    angle_coeff @angle:h1-c3-os harmonic 50.84 108.82   # SOURCE3 541 0.8042
-    angle_coeff @angle:h1-c3-p5 harmonic 54.25 107.99   # SOURCE4 72 1.1862
-    angle_coeff @angle:h1-c3-s4 harmonic 42.89 108.66   # SOURCE3 201 0.3834
-    angle_coeff @angle:h1-c3-s harmonic 41.18 112.60   # SOURCE3 6 0.0026
-    angle_coeff @angle:h1-c3-s6 harmonic 43.86 108.11   # SOURCE3 160 0.5518
-    angle_coeff @angle:h1-c3-sh harmonic 42.40 109.21   # SOURCE3 22 1.2028
-    angle_coeff @angle:h1-c3-ss harmonic 42.40 109.34   # SOURCE3 356 0.6573
-    angle_coeff @angle:h1-c3-sx harmonic 42.83 108.69   # SOURCE3 90 0.2749
-    angle_coeff @angle:h1-c3-sy harmonic 43.65 108.09   # SOURCE3 93 0.2556
-    angle_coeff @angle:h2-c3-h2 harmonic 39.00 109.19   # SOURCE3 29 3.1352
-    angle_coeff @angle:h2-c3-i harmonic 38.69 104.99   # SOURCE3 2 0.0000
-    angle_coeff @angle:h2-c3-n2 harmonic 49.08 110.22   # SOURCE3 6 0.2133
-    angle_coeff @angle:h2-c3-n3 harmonic 49.37 109.80   # SOURCE4 189 1.2893
-    angle_coeff @angle:h2-c3-n harmonic 50.22 107.38   # SOURCE4 258 1.3140
-    angle_coeff @angle:h2-c3-na harmonic 50.27 107.66   # SOURCE3 6 1.4096
-    angle_coeff @angle:h2-c3-nc harmonic 49.85 109.47   # SOURCE3 10 0.3133
-    angle_coeff @angle:h2-c3-nd harmonic 49.85 109.47   # SOURCE3 10 same_as_h2-c3-nc
-    angle_coeff @angle:h2-c3-nh harmonic 49.60 110.33   # SOURCE4 102 1.0596
-    angle_coeff @angle:h2-c3-no harmonic 47.83 108.69   # SOURCE3 4 0.0000
-    angle_coeff @angle:h2-c3-o harmonic 54.38 108.97   # SOURCE3 4 0.0000
-    angle_coeff @angle:h2-c3-oh harmonic 51.29 108.30   # SOURCE3 6 0.5715
-    angle_coeff @angle:h2-c3-os harmonic 50.84 108.58   # SOURCE3 44 1.2773
-    angle_coeff @angle:h2-c3-s4 harmonic 42.93 108.58   # SOURCE3 8 0.2408
-    angle_coeff @angle:h2-c3-s harmonic 42.32 106.75   # SOURCE3 4 0.0000
-    angle_coeff @angle:h2-c3-s6 harmonic 44.20 106.54   # SOURCE4 27 0.9934
-    angle_coeff @angle:h2-c3-sh harmonic 42.68 107.87   # SOURCE3 6 0.4376
-    angle_coeff @angle:h2-c3-ss harmonic 42.34 109.75   # SOURCE3 10 0.3442
-    angle_coeff @angle:h3-c3-n3 harmonic 49.73 108.39   # SOURCE4 12 1.7932
-    angle_coeff @angle:h3-c3-nc harmonic 49.91 109.37   # SOURCE3 1 0.0000
-    angle_coeff @angle:h3-c3-nd harmonic 49.91 109.37   # SOURCE3 1 same_as_h3-c3-nc
-    angle_coeff @angle:h3-c3-nh harmonic 49.53 110.78   # SOURCE4 5 1.5993
-    angle_coeff @angle:h3-c3-os harmonic 50.09 112.03   # SOURCE4 17 1.0957
-    angle_coeff @angle:h3-c3-ss harmonic 42.42 109.27   # SOURCE4 8 0.8367
-    angle_coeff @angle:hc-c3-hc harmonic 39.43 108.35   # SOURCE3 2380 0.9006
-    angle_coeff @angle:hc-c3-i harmonic 38.62 104.99   # SOURCE3 1
-    angle_coeff @angle:hc-c3-n2 harmonic 49.29 109.50   # SOURCE3 1
-    angle_coeff @angle:hc-c3-n3 harmonic 49.42 109.80   # SOURCE2 5 2.0070
-    angle_coeff @angle:hc-c3-n4 harmonic 49.01 107.90   # SOURCE3 1
-    angle_coeff @angle:hc-c3-n harmonic 49.78 109.50   # SOURCE3 1
-    angle_coeff @angle:hc-c3-na harmonic 49.90 109.50   # SOURCE3 1
-    angle_coeff @angle:hc-c3-nh harmonic 49.38 111.54   # SOURCE3 1
-    angle_coeff @angle:hc-c3-no harmonic 48.19 107.20   # SOURCE2 1 0.0000
-    angle_coeff @angle:hc-c3-oh harmonic 51.07 109.50   # SOURCE3 1
-    angle_coeff @angle:hc-c3-os harmonic 50.87 108.70   # SOURCE2 13 2.3739
-    angle_coeff @angle:hc-c3-p2 harmonic 52.37 110.18   # SOURCE3 25 0.4057
-    angle_coeff @angle:hc-c3-p3 harmonic 52.73 110.14   # SOURCE3 325 0.5126
-    angle_coeff @angle:hc-c3-p4 harmonic 53.21 109.59   # SOURCE3 87 0.3196
-    angle_coeff @angle:hc-c3-p5 harmonic 53.84 109.64   # SOURCE3 69 0.8112
-    angle_coeff @angle:hc-c3-px harmonic 53.46 109.74   # SOURCE3 84 0.3474
-    angle_coeff @angle:hc-c3-py harmonic 53.86 109.54   # SOURCE3 39 0.1999
-    angle_coeff @angle:hc-c3-s4 harmonic 43.12 107.50   # SOURCE2 1 0.0000
-    angle_coeff @angle:hc-c3-s6 harmonic 43.84 108.20   # SOURCE3 1
-    angle_coeff @angle:hc-c3-sh harmonic 42.66 107.87   # SOURCE2 3 2.0981
-    angle_coeff @angle:hc-c3-ss harmonic 42.51 108.76   # SOURCE2 3 1.6891
-    angle_coeff @angle:hx-c3-hx harmonic 39.04 110.74   # SOURCE3 137 0.5531
-    angle_coeff @angle:hx-c3-n4 harmonic 49.02 107.91   # SOURCE3 148 0.5899
-    angle_coeff @angle:i-c3-i harmonic 61.98 113.12   # SOURCE3 1 0.0000
-    angle_coeff @angle:n1-c3-n1 harmonic 71.09 105.07   # HF/6-31G* 1
-    angle_coeff @angle:n2-c3-n2 harmonic 69.89 107.70   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-c3-nh harmonic 69.26 111.06   # SOURCE4 5 0.7868
-    angle_coeff @angle:n2-c3-oh harmonic 70.15 111.82   # SOURCE4 10 0.3451
-    angle_coeff @angle:n2-c3-os harmonic 70.04 111.23   # SOURCE4 6 1.0463
-    angle_coeff @angle:n3-c3-n3 harmonic 69.61 109.59   # SOURCE4 27 1.8125
-    angle_coeff @angle:n3-c3-nc harmonic 68.79 113.29   # SOURCE3 1 0.0000
-    angle_coeff @angle:n3-c3-nd harmonic 68.79 113.29   # SOURCE3 1 same_as_n3-c3-nc
-    angle_coeff @angle:n3-c3-nh harmonic 69.74 110.08   # SOURCE4 21 1.0686
-    angle_coeff @angle:n3-c3-oh harmonic 70.71 110.63   # SOURCE4 20 1.0177
-    angle_coeff @angle:n3-c3-os harmonic 71.15 108.33   # SOURCE4 17 1.9545
-    angle_coeff @angle:n3-c3-p5 harmonic 81.55 109.51   # SOURCE4 10 1.5002
-    angle_coeff @angle:n3-c3-ss harmonic 64.75 107.73   # SOURCE4 18 1.7621
-    angle_coeff @angle:n4-c3-n4 harmonic 67.13 113.32   # SOURCE3 1 0.0000
-    angle_coeff @angle:na-c3-na harmonic 69.06 113.49   # SOURCE3 1 0.0000
-    angle_coeff @angle:na-c3-os harmonic 71.27 109.06   # SOURCE4 170 0.5450
-    angle_coeff @angle:nc-c3-nc harmonic 69.96 110.61   # SOURCE3 1 0.0000
-    angle_coeff @angle:nc-c3-nh harmonic 69.34 112.43   # SOURCE3 1 0.0000
-    angle_coeff @angle:nc-c3-os harmonic 69.28 115.41   # SOURCE3 3 1.0288
-    angle_coeff @angle:nd-c3-nd harmonic 69.96 110.61   # SOURCE3 1 same_as_nc-c3-nc
-    angle_coeff @angle:nd-c3-nh harmonic 69.34 112.43   # SOURCE3 1 same_as_nc-c3-nh
-    angle_coeff @angle:nd-c3-os harmonic 69.28 115.41   # SOURCE3 3 same_as_nc-c3-os
-    angle_coeff @angle:nh-c3-nh harmonic 71.41 105.87   # SOURCE3 1 0.0000
-    angle_coeff @angle:nh-c3-oh harmonic 70.47 112.36   # SOURCE4 12 0.7775
-    angle_coeff @angle:nh-c3-os harmonic 71.26 108.93   # SOURCE4 17 1.3775
-    angle_coeff @angle:nh-c3-p5 harmonic 80.62 112.50   # SOURCE4 5 1.7371
-    angle_coeff @angle:nh-c3-ss harmonic 64.53 108.88   # SOURCE4 8 2.1521
-    angle_coeff @angle:n-c3-n2 harmonic 68.82 112.34   # SOURCE4 5 1.1443
-    angle_coeff @angle:n-c3-n3 harmonic 69.39 111.03   # SOURCE4 15 1.8216
-    angle_coeff @angle:n-c3-n harmonic 68.78 113.81   # SOURCE3 1 0.0000
-    angle_coeff @angle:n-c3-nh harmonic 70.54 108.34   # SOURCE4 11 2.1727
-    angle_coeff @angle:n-c3-oh harmonic 70.36 112.54   # SOURCE4 31 1.1295
-    angle_coeff @angle:no-c3-no harmonic 68.37 104.47   # SOURCE4 5 0.9726
-    angle_coeff @angle:n-c3-os harmonic 71.14 109.16   # SOURCE4 153 0.8778
-    angle_coeff @angle:n-c3-p5 harmonic 81.48 110.05   # SOURCE4 5 1.2965
-    angle_coeff @angle:oh-c3-oh harmonic 72.71 109.23   # SOURCE4 8 1.4978
-    angle_coeff @angle:oh-c3-os harmonic 72.38 109.21   # SOURCE4 85 1.1964
-    angle_coeff @angle:oh-c3-p5 harmonic 82.83 108.86   # SOURCE4 33 1.2025
-    angle_coeff @angle:oh-c3-sh harmonic 63.30 115.46   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-c3-o harmonic 74.43 122.30   # SOURCE3 1 0.0000
-    angle_coeff @angle:os-c3-os harmonic 71.72 110.24   # SOURCE3 17 2.1340
-    angle_coeff @angle:os-c3-p5 harmonic 82.86 108.36   # SOURCE4 22 2.1937
-    angle_coeff @angle:os-c3-ss harmonic 65.36 107.98   # SOURCE4 20 1.7464
-    angle_coeff @angle:p2-c3-p2 harmonic 98.16 110.48   # SOURCE3 1 0.0000
-    angle_coeff @angle:p3-c3-p3 harmonic 98.88 110.16   # SOURCE3 1 0.0000
-    angle_coeff @angle:p5-c3-p5 harmonic 100.59 110.13   # SOURCE4 33 2.4116
-    angle_coeff @angle:p5-c3-ss harmonic 78.88 111.30   # SOURCE4 5 2.0560
-    angle_coeff @angle:s4-c3-s4 harmonic 62.40 112.29   # SOURCE3 2 1.2724
-    angle_coeff @angle:s4-c3-s6 harmonic 62.62 113.52   # SOURCE3 1
-    angle_coeff @angle:s6-c3-s6 harmonic 63.71 111.75   # SOURCE3 1 0.0000
-    angle_coeff @angle:sh-c3-sh harmonic 60.82 116.26   # SOURCE3 1 0.0000
-    angle_coeff @angle:sh-c3-ss harmonic 62.33 110.73   # SOURCE3 1
-    angle_coeff @angle:s-c3-s harmonic 58.31 123.35   # SOURCE3 1 0.0000
-    angle_coeff @angle:ss-c3-ss harmonic 62.40 110.57   # SOURCE4 15 1.4311
-    angle_coeff @angle:br-ca-br harmonic 67.31 117.60   # SOURCE3 1
-    angle_coeff @angle:br-ca-ca harmonic 63.48 118.13   # SOURCE3 8 0.6041
-    angle_coeff @angle:c1-ca-c1 harmonic 64.70 120.00   # SOURCE3 1
-    angle_coeff @angle:c1-ca-ca harmonic 65.86 120.00   # SOURCE3 1
-    angle_coeff @angle:c2-ca-c2 harmonic 62.95 120.00   # SOURCE3 1
-    angle_coeff @angle:c2-ca-ca harmonic 64.69 120.60   # SOURCE3 1
-    angle_coeff @angle:c3-ca-c2 harmonic 62.24 120.00   # SOURCE3 1
-    angle_coeff @angle:c3-ca-c3 harmonic 62.41 116.80   # SOURCE3 1
-    angle_coeff @angle:c3-ca-ca harmonic 63.84 120.63   # SOURCE3 60 0.7175
-    angle_coeff @angle:c3-ca-cp harmonic 63.64 120.63   # CORR 120
-    angle_coeff @angle:c3-ca-cq harmonic 63.64 120.63   # CORR 120
-    angle_coeff @angle:c3-ca-na harmonic 66.59 118.78   # SOURCE4 59 1.1184
-    angle_coeff @angle:c3-ca-nb harmonic 67.33 116.66   # SOURCE4 408 0.9380
-    angle_coeff @angle:ca-ca-ca harmonic 67.18 119.97   # SOURCE3 1969 0.3480
-    angle_coeff @angle:ca-ca-cc harmonic 65.99 120.10   # SOURCE3 103 0.3451
-    angle_coeff @angle:ca-ca-cd harmonic 65.99 120.10   # SOURCE3 103 0.3451
-    angle_coeff @angle:ca-ca-ce harmonic 64.88 120.66   # SOURCE3 14 0.1564
-    angle_coeff @angle:ca-ca-cf harmonic 64.88 120.66   # SOURCE3 14 same_as_ca-ca-ce
-    angle_coeff @angle:ca-ca-cg harmonic 65.90 120.05   # SOURCE3 6 0.2397
-    angle_coeff @angle:ca-ca-ch harmonic 65.90 120.05   # SOURCE3 6 same_as_ca-ca-cg
-    angle_coeff @angle:ca-ca-cl harmonic 58.52 119.40   # SOURCE4 2459 0.5283
-    angle_coeff @angle:ca-ca-cp harmonic 67.16 119.07   # CORR 28
-    angle_coeff @angle:ca-ca-cq harmonic 67.16 119.07   # CORR 28
-    angle_coeff @angle:ca-ca-cx harmonic 64.48 120.83   # SOURCE4 71 1.3062
-    angle_coeff @angle:ca-ca-cy harmonic 63.77 120.86   # SOURCE4 17 2.0287
-    angle_coeff @angle:ca-ca-f harmonic 67.51 118.95   # SOURCE4 967 0.3369
-    angle_coeff @angle:ca-ca-h4 harmonic 48.24 121.09   # SOURCE3 57 1.4696
-    angle_coeff @angle:ca-ca-ha harmonic 48.46 120.01   # SOURCE3 2980 0.2511
-    angle_coeff @angle:ca-ca-i harmonic 58.59 118.47   # SOURCE3 10 0.6181
-    angle_coeff @angle:ca-ca-n1 harmonic 68.92 118.50   # HF/6-31G* 1
-    angle_coeff @angle:ca-ca-n2 harmonic 70.95 119.57   # SOURCE3 1
-    angle_coeff @angle:ca-ca-n4 harmonic 67.28 118.41   # SOURCE3 6 0.1691
-    angle_coeff @angle:ca-ca-n harmonic 67.97 119.89   # SOURCE3 18 0.2095
-    angle_coeff @angle:ca-ca-na harmonic 70.21 118.34   # SOURCE3 54 3.6168
-    angle_coeff @angle:ca-ca-nb harmonic 69.16 122.63   # SOURCE3 83 1.1249
-    angle_coeff @angle:ca-ca-nc harmonic 70.14 119.72   # SOURCE3 22 3.3994
-    angle_coeff @angle:ca-ca-nd harmonic 70.14 119.72   # SOURCE3 22 3.3994
-    angle_coeff @angle:ca-ca-ne harmonic 67.74 119.88   # SOURCE3 24 0.3637
-    angle_coeff @angle:ca-ca-nf harmonic 67.74 119.88   # SOURCE3 24 0.3637
-    angle_coeff @angle:ca-ca-nh harmonic 69.34 120.13   # SOURCE3 193 0.6341
-    angle_coeff @angle:ca-ca-no harmonic 66.88 119.54   # SOURCE3 10 1.3187
-    angle_coeff @angle:ca-ca-o harmonic 71.85 123.29   # SOURCE4 11 1.2526
-    angle_coeff @angle:ca-ca-oh harmonic 69.85 119.94   # SOURCE3 14 0.1627
-    angle_coeff @angle:ca-ca-os harmonic 69.79 119.20   # SOURCE3 52 0.5240
-    angle_coeff @angle:ca-ca-p2 harmonic 77.87 114.36   # SOURCE3 1
-    angle_coeff @angle:ca-ca-p3 harmonic 76.34 120.73   # SOURCE3 6 0.1273
-    angle_coeff @angle:ca-ca-p4 harmonic 77.11 120.30   # SOURCE3 1
-    angle_coeff @angle:ca-ca-p5 harmonic 77.50 120.28   # SOURCE4 5 0.0177
-    angle_coeff @angle:ca-ca-pe harmonic 76.26 120.45   # SOURCE3 20 0.2719
-    angle_coeff @angle:ca-ca-pf harmonic 76.26 120.45   # SOURCE3 20 0.2719
-    angle_coeff @angle:ca-ca-px harmonic 76.37 120.53   # SOURCE3 10 0.4509
-    angle_coeff @angle:ca-ca-py harmonic 77.43 119.98   # SOURCE3 6 0.0670
-    angle_coeff @angle:ca-ca-s4 harmonic 61.72 119.15   # SOURCE3 1
-    angle_coeff @angle:ca-ca-s6 harmonic 62.18 120.54   # SOURCE4 36 1.2154
-    angle_coeff @angle:ca-ca-s harmonic 62.22 122.55   # SOURCE3 4 0.0000
-    angle_coeff @angle:ca-ca-sh harmonic 61.32 121.78   # SOURCE4 17 1.2849
-    angle_coeff @angle:ca-ca-ss harmonic 62.03 119.93   # SOURCE3 16 0.3901
-    angle_coeff @angle:ca-ca-sx harmonic 60.68 119.18   # SOURCE3 6 0.0434
-    angle_coeff @angle:ca-ca-sy harmonic 61.64 119.89   # SOURCE3 24 1.8813
-    angle_coeff @angle:c-ca-c3 harmonic 62.61 118.06   # SOURCE3 1
-    angle_coeff @angle:c-ca-c harmonic 62.65 120.00   # SOURCE3 1
-    angle_coeff @angle:c-ca-ca harmonic 64.64 120.14   # SOURCE3 40 0.4788
-    angle_coeff @angle:cc-ca-cp harmonic 64.63 124.30   # SOURCE4 10 0.6423
-    angle_coeff @angle:cc-ca-nb harmonic 69.19 118.02   # CORR 64
-    angle_coeff @angle:cd-ca-nb harmonic 69.19 118.02   # CORR 64
-    angle_coeff @angle:ce-ca-na harmonic 67.44 119.85   # SOURCE4 9 0.7001
-    angle_coeff @angle:ce-ca-nb harmonic 68.24 117.59   # CORR 44
-    angle_coeff @angle:cf-ca-nb harmonic 68.24 117.59   # CORR 44
-    angle_coeff @angle:cg-ca-cp harmonic 65.26 121.53   # SOURCE4 12 0.1831
-    angle_coeff @angle:c-ca-ha harmonic 46.51 115.90   # SOURCE3 1
-    angle_coeff @angle:cl-ca-cl harmonic 54.17 118.72   # SOURCE3 1
-    angle_coeff @angle:cl-ca-cp harmonic 58.19 120.31   # SOURCE4 18 0.5607
-    angle_coeff @angle:cl-ca-nb harmonic 61.21 116.15   # SOURCE4 50 0.6047
-    angle_coeff @angle:c-ca-nb harmonic 67.71 117.94   # SOURCE4 91 1.0536
-    angle_coeff @angle:c-ca-nc harmonic 64.40 130.80   # SOURCE3 1
-    angle_coeff @angle:c-ca-nd harmonic 64.40 130.80   # SOURCE3 1 same_as_c-ca-nc
-    angle_coeff @angle:cp-ca-f harmonic 67.10 119.39   # SOURCE4 16 0.1724
-    angle_coeff @angle:cp-ca-h4 harmonic 48.15 120.03   # SOURCE4 27 0.4431
-    angle_coeff @angle:cp-ca-ha harmonic 47.94 121.08   # CORR 24
-    angle_coeff @angle:cp-ca-na harmonic 72.91 108.79   # SOURCE4 165 0.5166
-    angle_coeff @angle:cp-ca-nb harmonic 68.56 123.72   # SOURCE4 50 0.8176
-    angle_coeff @angle:cp-ca-nh harmonic 68.66 121.52   # SOURCE4 11 0.5438
-    angle_coeff @angle:cp-ca-oh harmonic 69.26 120.96   # SOURCE4 12 1.1400
-    angle_coeff @angle:cp-ca-ss harmonic 63.87 112.75   # SOURCE4 8 0.6216
-    angle_coeff @angle:cp-ca-sy harmonic 63.91 111.18   # CORR 4
-    angle_coeff @angle:cq-ca-ha harmonic 47.94 121.08   # CORR 24
-    angle_coeff @angle:cq-ca-sy harmonic 63.91 111.18   # CORR 4
-    angle_coeff @angle:f-ca-f harmonic 68.05 117.50   # SOURCE3 1
-    angle_coeff @angle:f-ca-nb harmonic 71.69 114.58   # SOURCE4 19 0.2987
-    angle_coeff @angle:h4-ca-n harmonic 49.48 116.02   # SOURCE3 1
-    angle_coeff @angle:h4-ca-na harmonic 51.88 114.65   # SOURCE3 5 1.5484
-    angle_coeff @angle:h4-ca-nb harmonic 51.82 115.94   # SOURCE3 52 0.7370
-    angle_coeff @angle:h4-ca-nc harmonic 51.46 118.36   # SOURCE3 1
-    angle_coeff @angle:h4-ca-nd harmonic 51.46 118.36   # SOURCE3 1 same_as_h4-ca-nc
-    angle_coeff @angle:h4-ca-os harmonic 52.30 111.15   # SOURCE3 1
-    angle_coeff @angle:h4-ca-ss harmonic 42.40 116.19   # SOURCE3 1
-    angle_coeff @angle:h5-ca-nb harmonic 51.76 116.35   # SOURCE3 30 0.5545
-    angle_coeff @angle:h5-ca-nc harmonic 50.70 122.11   # SOURCE3 1
-    angle_coeff @angle:h5-ca-nd harmonic 50.70 122.11   # SOURCE3 1 same_as_h5-ca-nc
-    angle_coeff @angle:ha-ca-n2 harmonic 52.97 116.00   # SOURCE2 1 0.0000
-    angle_coeff @angle:ha-ca-p2 harmonic 50.08 122.56   # SOURCE3 1
-    angle_coeff @angle:i-ca-i harmonic 62.29 119.28   # SOURCE3 1
-    angle_coeff @angle:n1-ca-n1 harmonic 70.73 117.03   # HF/6-31G* 1
-    angle_coeff @angle:n2-ca-n2 harmonic 75.05 120.00   # SOURCE3 1
-    angle_coeff @angle:n2-ca-na harmonic 73.80 119.60   # SOURCE3 1
-    angle_coeff @angle:n4-ca-n4 harmonic 67.65 116.82   # SOURCE3 1
-    angle_coeff @angle:na-ca-na harmonic 76.48 107.65   # SOURCE4 5 0.8751
-    angle_coeff @angle:na-ca-nb harmonic 70.60 127.07   # SOURCE4 237 1.9392
-    angle_coeff @angle:na-ca-nh harmonic 72.48 118.62   # SOURCE4 29 0.9759
-    angle_coeff @angle:nb-ca-nb harmonic 70.78 127.19   # SOURCE4 585 1.1793
-    angle_coeff @angle:nb-ca-nc harmonic 71.12 126.53   # CORR 22
-    angle_coeff @angle:nb-ca-nd harmonic 71.12 126.53   # CORR 22
-    angle_coeff @angle:nb-ca-nh harmonic 73.20 116.95   # SOURCE4 765 0.8040
-    angle_coeff @angle:nb-ca-oh harmonic 73.57 117.30   # SOURCE4 64 0.9290
-    angle_coeff @angle:nb-ca-os harmonic 72.54 119.66   # SOURCE4 76 0.6493
-    angle_coeff @angle:nb-ca-sh harmonic 64.31 117.59   # SOURCE4 15 1.4616
-    angle_coeff @angle:nb-ca-ss harmonic 64.10 119.30   # SOURCE4 41 1.3420
-    angle_coeff @angle:nc-ca-nc harmonic 70.67 128.74   # SOURCE3 1
-    angle_coeff @angle:nc-ca-nh harmonic 72.77 118.86   # SOURCE3 1
-    angle_coeff @angle:nd-ca-nd harmonic 70.67 128.74   # SOURCE3 1 same_as_nc-ca-nc
-    angle_coeff @angle:nd-ca-nh harmonic 72.77 118.86   # SOURCE3 1 same_as_nc-ca-nh
-    angle_coeff @angle:nh-ca-nh harmonic 71.40 120.98   # SOURCE3 1
-    angle_coeff @angle:n-ca-nc harmonic 69.66 123.86   # SOURCE3 1
-    angle_coeff @angle:n-ca-nd harmonic 69.66 123.86   # SOURCE3 1 same_as_n-ca-nc
-    angle_coeff @angle:n-ca-nh harmonic 71.29 116.16   # SOURCE3 1
-    angle_coeff @angle:no-ca-no harmonic 67.42 117.14   # SOURCE3 1
-    angle_coeff @angle:oh-ca-oh harmonic 72.63 120.00   # SOURCE3 1
-    angle_coeff @angle:o-ca-o harmonic 78.21 126.82   # SOURCE3 1
-    angle_coeff @angle:os-ca-os harmonic 74.01 113.73   # SOURCE3 1
-    angle_coeff @angle:p2-ca-p2 harmonic 94.48 121.20   # SOURCE3 1
-    angle_coeff @angle:p3-ca-p3 harmonic 95.21 121.46   # SOURCE3 1
-    angle_coeff @angle:p5-ca-p5 harmonic 97.33 120.00   # SOURCE3 1
-    angle_coeff @angle:s4-ca-s4 harmonic 64.96 105.81   # SOURCE3 1
-    angle_coeff @angle:s6-ca-s6 harmonic 66.03 105.81   # SOURCE3 1
-    angle_coeff @angle:sh-ca-sh harmonic 61.27 120.24   # SOURCE3 1
-    angle_coeff @angle:s-ca-s harmonic 61.42 125.14   # SOURCE3 1
-    angle_coeff @angle:ss-ca-ss harmonic 62.91 115.15   # SOURCE3 1
-    angle_coeff @angle:br-c-br harmonic 66.91 113.10   # SOURCE3 1
-    angle_coeff @angle:br-c-c3 harmonic 63.34 110.74   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-c-o harmonic 63.19 121.46   # SOURCE3 5 1.6264
-    angle_coeff @angle:c1-c-c1 harmonic 65.09 115.32   # SOURCE3 1
-    angle_coeff @angle:c1-c-o harmonic 69.92 122.34   # SOURCE3 1
-    angle_coeff @angle:c2-c-c2 harmonic 67.17 116.78   # SOURCE3 1
-    angle_coeff @angle:c2-c-ha harmonic 48.65 115.95   # SOURCE3 1
-    angle_coeff @angle:c2-c-o harmonic 72.77 119.12   # SOURCE3 2 0.0000
-    angle_coeff @angle:c2-c-s harmonic 64.67 119.16   # SOURCE3 2 0.0000
-    angle_coeff @angle:c3-c-c3 harmonic 62.82 116.05   # SOURCE3 11 1.0986
-    angle_coeff @angle:c3-c-ca harmonic 62.59 118.54   # SOURCE4 240 1.3614
-    angle_coeff @angle:c3-c-cc harmonic 63.38 117.47   # CORR 46
-    angle_coeff @angle:c3-c-cd harmonic 63.38 117.47   # CORR 46
-    angle_coeff @angle:c3-c-ce harmonic 63.44 116.37   # CORR 233
-    angle_coeff @angle:c3-c-cf harmonic 63.44 116.37   # CORR 233
-    angle_coeff @angle:c3-c-cg harmonic 64.26 115.00   # SOURCE2 1 0.0000
-    angle_coeff @angle:c3-c-ch harmonic 64.26 115.00   # SOURCE2 1 same_as_c3-c-cg
-    angle_coeff @angle:c3-c-cl harmonic 58.18 111.99   # SOURCE3 2 0.0125
-    angle_coeff @angle:c3-c-f harmonic 66.93 110.70   # SOURCE2 1 0.0000
-    angle_coeff @angle:c3-c-h4 harmonic 46.11 114.40   # SOURCE4 57 0.4032
-    angle_coeff @angle:c3-c-ha harmonic 46.01 115.22   # SOURCE3 15 0.3181
-    angle_coeff @angle:c3-c-i harmonic 56.87 112.94   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-c-n2 harmonic 66.62 114.53   # SOURCE3 1
-    angle_coeff @angle:c3-c-n4 harmonic 64.61 112.26   # SOURCE3 2 0.0000
-    angle_coeff @angle:c3-c-n harmonic 67.86 115.15   # SOURCE3 153 2.7443
-    angle_coeff @angle:c3-c-ne harmonic 68.03 111.56   # CORR 12
-    angle_coeff @angle:c3-c-nf harmonic 68.03 111.56   # CORR 12
-    angle_coeff @angle:c3-c-o harmonic 68.03 123.11   # SOURCE3 267 3.0977
-    angle_coeff @angle:c3-c-oh harmonic 69.84 112.20   # SOURCE3 14 1.8324
-    angle_coeff @angle:c3-c-os harmonic 69.26 111.96   # SOURCE3 15 2.3072
-    angle_coeff @angle:c3-c-p3 harmonic 74.55 116.42   # SOURCE3 3 0.1291
-    angle_coeff @angle:c3-c-p5 harmonic 73.81 118.90   # SOURCE3 1
-    angle_coeff @angle:c3-c-pe harmonic 74.19 114.85   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-c-pf harmonic 74.19 114.85   # SOURCE3 1 same_as_c3-c-pe
-    angle_coeff @angle:c3-c-px harmonic 74.17 115.60   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-c-py harmonic 74.48 118.16   # SOURCE3 3 1.0735
-    angle_coeff @angle:c3-c-s4 harmonic 59.64 114.79   # SOURCE3 1
-    angle_coeff @angle:c3-c-s6 harmonic 59.65 114.72   # SOURCE3 1
-    angle_coeff @angle:c3-c-s harmonic 62.03 123.73   # SOURCE3 9 1.4528
-    angle_coeff @angle:c3-c-sh harmonic 61.97 114.21   # SOURCE3 3 2.3916
-    angle_coeff @angle:c3-c-ss harmonic 62.41 114.32   # SOURCE3 5 2.7478
-    angle_coeff @angle:c3-c-sx harmonic 59.48 113.97   # SOURCE3 3 0.0610
-    angle_coeff @angle:c3-c-sy harmonic 59.89 114.28   # SOURCE3 3 0.7341
-    angle_coeff @angle:ca-c-ca harmonic 63.03 118.58   # SOURCE4 144 2.1146
-    angle_coeff @angle:ca-c-cc harmonic 64.24 116.07   # CORR 257
-    angle_coeff @angle:ca-c-cd harmonic 64.24 116.07   # CORR 257
-    angle_coeff @angle:ca-c-ce harmonic 63.21 118.92   # CORR 36
-    angle_coeff @angle:ca-c-cf harmonic 63.21 118.92   # CORR 36
-    angle_coeff @angle:ca-c-h4 harmonic 46.52 115.14   # SOURCE4 30 0.7320
-    angle_coeff @angle:ca-c-ha harmonic 46.80 114.12   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-c-n harmonic 68.47 115.14   # SOURCE4 571 1.4648
-    angle_coeff @angle:ca-c-ne harmonic 67.74 114.39   # SOURCE4 5 0.2958
-    angle_coeff @angle:ca-c-o harmonic 68.67 123.44   # SOURCE3 18 2.5574
-    angle_coeff @angle:ca-c-oh harmonic 70.11 113.44   # SOURCE4 222 0.8421
-    angle_coeff @angle:ca-c-os harmonic 68.78 115.54   # SOURCE3 5 2.6708
-    angle_coeff @angle:ca-c-s harmonic 62.52 123.04   # SOURCE4 12 0.7935
-    angle_coeff @angle:ca-c-sh harmonic 61.05 118.63   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-c-ss harmonic 62.45 115.13   # SOURCE4 12 1.0069
-    angle_coeff @angle:br-cc-c harmonic 63.98 115.68   # SOURCE4 8 0.4970
-    angle_coeff @angle:br-cc-cc harmonic 61.82 124.89   # SOURCE4 8 1.9479
-    angle_coeff @angle:br-cc-cd harmonic 62.26 124.56   # SOURCE4 32 2.4696
-    angle_coeff @angle:br-cc-na harmonic 64.60 121.42   # SOURCE4 6 0.5507
-    angle_coeff @angle:c2-cc-c3 harmonic 63.27 126.11   # SOURCE3 2 0.0000
-    angle_coeff @angle:c2-cc-ca harmonic 65.34 124.66   # CORR 16
-    angle_coeff @angle:c2-cc-cc harmonic 66.24 121.77   # CORR 32
-    angle_coeff @angle:c2-cc-cd harmonic 69.09 117.02   # SOURCE3 2 0.0703
-    angle_coeff @angle:c2-cc-ha harmonic 48.69 122.72   # SOURCE3 2 0.0092
-    angle_coeff @angle:c2-cc-n harmonic 67.74 126.90   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-cc-os harmonic 70.10 120.79   # CORR 13
-    angle_coeff @angle:c-c-c3 harmonic 61.72 116.86   # SOURCE3 5 0.1653
-    angle_coeff @angle:c3-cc-ca harmonic 61.96 125.89   # CORR 127
-    angle_coeff @angle:c3-cc-cc harmonic 64.66 115.97   # SOURCE3 4 3.0507
-    angle_coeff @angle:c3-cc-cd harmonic 64.81 119.45   # SOURCE3 35 8.2040
-    angle_coeff @angle:c3-cc-cf harmonic 65.34 117.84   # CORR 2
-    angle_coeff @angle:c3-cc-ha harmonic 45.11 121.52   # SOURCE3 32 3.2091
-    angle_coeff @angle:c3-cc-n2 harmonic 65.80 126.87   # CORR 9
-    angle_coeff @angle:c3-cc-n harmonic 66.33 119.11   # CORR 68
-    angle_coeff @angle:c3-cc-na harmonic 65.50 122.78   # CORR 632
-    angle_coeff @angle:c3-cc-nc harmonic 65.90 120.94   # CORR 309
-    angle_coeff @angle:c3-cc-nd harmonic 66.32 122.13   # CORR 475
-    angle_coeff @angle:c3-cc-os harmonic 67.54 116.88   # CORR 203
-    angle_coeff @angle:c3-cc-ss harmonic 61.21 121.66   # CORR 171
-    angle_coeff @angle:c-c-c harmonic 62.30 111.68   # SOURCE3 2 6.1226
-    angle_coeff @angle:c-c-ca harmonic 61.73 118.34   # SOURCE4 26 1.0692
-    angle_coeff @angle:ca-cc-cc harmonic 67.66 111.04   # SOURCE3 9 7.9455
-    angle_coeff @angle:ca-cc-cd harmonic 68.23 113.51   # SOURCE3 26 7.4229
-    angle_coeff @angle:ca-cc-ce harmonic 62.51 127.87   # SOURCE4 11 1.7579
-    angle_coeff @angle:ca-cc-h4 harmonic 45.57 128.66   # SOURCE3 10 3.1167
-    angle_coeff @angle:ca-cc-ha harmonic 46.40 124.04   # SOURCE3 34 3.6691
-    angle_coeff @angle:ca-cc-n harmonic 68.46 117.67   # CORR 18
-    angle_coeff @angle:ca-cc-nc harmonic 67.69 120.67   # CORR 162
-    angle_coeff @angle:ca-cc-nd harmonic 67.92 123.02   # CORR 188
-    angle_coeff @angle:ca-cc-nh harmonic 67.46 122.45   # SOURCE4 9 1.4092
-    angle_coeff @angle:ca-cc-oh harmonic 69.61 117.71   # CORR 21
-    angle_coeff @angle:ca-cc-os harmonic 69.82 115.16   # CORR 134
-    angle_coeff @angle:ca-cc-ss harmonic 62.30 120.51   # CORR 43
-    angle_coeff @angle:c-cc-c2 harmonic 65.60 120.92   # CORR 22
-    angle_coeff @angle:c-cc-c3 harmonic 63.60 117.42   # CORR 126
-    angle_coeff @angle:c-cc-c harmonic 63.42 121.17   # CORR 64
-    angle_coeff @angle:c-c-cc harmonic 64.02 111.67   # SOURCE3 4 5.5146
-    angle_coeff @angle:c-cc-ca harmonic 63.55 122.95   # SOURCE3 1 0.0000
-    angle_coeff @angle:c-cc-cc harmonic 63.72 122.69   # SOURCE3 2 0.0000
-    angle_coeff @angle:cc-c-cc harmonic 64.80 116.04   # CORR 56
-    angle_coeff @angle:cc-cc-cc harmonic 67.88 110.70   # SOURCE3 54 3.4091
-    angle_coeff @angle:cc-cc-cd harmonic 68.16 114.19   # SOURCE3 517 6.5960
-    angle_coeff @angle:cc-cc-ce harmonic 62.78 127.20   # CORR 42
-    angle_coeff @angle:cc-cc-cf harmonic 65.88 122.59   # CORR 39
-    angle_coeff @angle:cc-cc-cg harmonic 63.63 126.15   # CORR 27
-    angle_coeff @angle:c-cc-cd harmonic 65.25 121.42   # CORR 1708
-    angle_coeff @angle:cc-c-cd harmonic 65.73 112.79   # SOURCE3 1 0.0000
-    angle_coeff @angle:c-cc-ce harmonic 63.20 122.73   # CORR 10
-    angle_coeff @angle:cc-c-ce harmonic 64.64 115.68   # SOURCE4 6 1.2033
-    angle_coeff @angle:cc-cc-f harmonic 66.35 119.41   # SOURCE4 7 0.4917
-    angle_coeff @angle:c-cc-cg harmonic 64.98 118.14   # SOURCE4 7 0.7745
-    angle_coeff @angle:cc-cc-h4 harmonic 45.56 129.47   # SOURCE3 171 2.2734
-    angle_coeff @angle:cc-cc-ha harmonic 47.14 120.86   # CORR 1751
-    angle_coeff @angle:c-cc-cl harmonic 58.39 116.05   # CORR 24
-    angle_coeff @angle:cc-cc-n2 harmonic 69.48 121.15   # CORR 12
-    angle_coeff @angle:cc-cc-n harmonic 67.95 119.89   # SOURCE3 36 0.2095
-    angle_coeff @angle:cc-cc-na harmonic 72.21 106.80   # SOURCE3 33 0.6297
-    angle_coeff @angle:cc-cc-nc harmonic 67.53 121.69   # CORR 105
-    angle_coeff @angle:cc-cc-nd harmonic 71.15 112.56   # SOURCE3 141 4.2871
-    angle_coeff @angle:cc-cc-nh harmonic 68.41 119.51   # CORR 228
-    angle_coeff @angle:cc-cc-oh harmonic 68.53 121.96   # CORR 27
-    angle_coeff @angle:cc-cc-os harmonic 69.34 117.23   # CORR 211
-    angle_coeff @angle:cc-cc-pd harmonic 80.79 115.36   # SOURCE3 84 same_as_cd-cd-pc
-    angle_coeff @angle:cc-cc-ss harmonic 62.45 120.12   # CORR 31
-    angle_coeff @angle:cc-cc-sy harmonic 59.22 128.36   # SOURCE4 8 0.9813
-    angle_coeff @angle:c-c-cd harmonic 64.02 111.67   # SOURCE3 4 5.5146
-    angle_coeff @angle:cd-cc-cd harmonic 67.89 120.23   # CORR 133
-    angle_coeff @angle:cd-cc-ce harmonic 63.67 128.41   # CORR 210
-    angle_coeff @angle:cd-cc-cl harmonic 57.46 123.70   # CORR 62
-    angle_coeff @angle:cd-cc-f harmonic 67.42 121.08   # SOURCE4 28 0.8788
-    angle_coeff @angle:cd-cc-h4 harmonic 47.19 129.11   # SOURCE3 418 3.1355
-    angle_coeff @angle:cd-cc-ha harmonic 48.35 122.89   # SOURCE3 584 2.9334
-    angle_coeff @angle:cd-cc-n harmonic 70.72 115.52   # SOURCE3 52 1.3322
-    angle_coeff @angle:cd-cc-na harmonic 72.91 109.42   # SOURCE3 265 2.6051
-    angle_coeff @angle:cd-cc-nc harmonic 72.01 111.75   # CORR 1101
-    angle_coeff @angle:cd-cc-nh harmonic 68.69 123.89   # CORR 106
-    angle_coeff @angle:cd-cc-no harmonic 65.78 128.95   # SOURCE4 117 1.4740
-    angle_coeff @angle:cd-cc-oh harmonic 69.56 123.89   # CORR 106
-    angle_coeff @angle:cd-cc-os harmonic 69.96 120.30   # SOURCE3 64 5.4354
-    angle_coeff @angle:cd-cc-ss harmonic 65.44 111.55   # CORR 884
-    angle_coeff @angle:cd-cc-sy harmonic 60.54 124.91   # CORR 41
-    angle_coeff @angle:ce-cc-na harmonic 66.32 124.22   # CORR 48
-    angle_coeff @angle:ce-cc-nc harmonic 67.01 121.29   # CORR 37
-    angle_coeff @angle:ce-cc-nd harmonic 67.80 121.51   # CORR 37
-    angle_coeff @angle:ce-cc-os harmonic 68.17 119.03   # CORR 66
-    angle_coeff @angle:ce-cc-ss harmonic 61.83 121.44   # CORR 38
-    angle_coeff @angle:c-cc-f harmonic 66.16 116.87   # SOURCE4 16 0.5322
-    angle_coeff @angle:cg-cc-na harmonic 67.51 122.35   # SOURCE4 5 0.8112
-    angle_coeff @angle:cg-cc-ss harmonic 62.33 120.70   # SOURCE4 12 0.9090
-    angle_coeff @angle:cc-c-h4 harmonic 47.13 115.45   # SOURCE4 5 0.8021
-    angle_coeff @angle:c-cc-ha harmonic 46.99 117.02   # SOURCE3 56 1.9713
-    angle_coeff @angle:cl-cc-na harmonic 59.37 121.61   # SOURCE4 12 0.3436
-    angle_coeff @angle:cl-cc-nd harmonic 59.35 122.97   # CORR 6
-    angle_coeff @angle:cl-cc-ss harmonic 58.09 119.85   # SOURCE4 11 1.0626
-    angle_coeff @angle:c-cc-n2 harmonic 68.54 120.89   # CORR 2
-    angle_coeff @angle:c-cc-n harmonic 68.11 116.32   # CORR 21
-    angle_coeff @angle:cc-c-n harmonic 70.19 111.86   # SOURCE3 36 2.3407
-    angle_coeff @angle:c-cc-nc harmonic 66.19 123.47   # CORR 24
-    angle_coeff @angle:cc-c-nd harmonic 67.92 116.21   # CORR 33
-    angle_coeff @angle:c-cc-nd harmonic 67.50 121.67   # CORR 47
-    angle_coeff @angle:c-cc-ne harmonic 67.11 119.88   # SOURCE4 6 0.3139
-    angle_coeff @angle:cc-c-o harmonic 68.91 125.71   # SOURCE3 66 2.4784
-    angle_coeff @angle:c-cc-oh harmonic 70.04 113.64   # CORR 53
-    angle_coeff @angle:cc-c-oh harmonic 71.00 113.10   # CORR 85
-    angle_coeff @angle:c-cc-os harmonic 67.83 119.39   # CORR 78
-    angle_coeff @angle:cc-c-os harmonic 70.50 112.30   # SOURCE3 6 2.7842
-    angle_coeff @angle:cc-c-s harmonic 61.67 127.94   # SOURCE4 12 0.9342
-    angle_coeff @angle:cc-c-ss harmonic 63.47 112.52   # SOURCE4 10 0.6933
-    angle_coeff @angle:cx-cc-nd harmonic 65.61 127.75   # SOURCE4 12 1.7156
-    angle_coeff @angle:cx-cc-os harmonic 67.94 118.08   # SOURCE4 10 0.0955
-    angle_coeff @angle:cd-c-cd harmonic 64.80 116.04   # CORR 56
-    angle_coeff @angle:cd-c-cx harmonic 63.88 117.46   # SOURCE4 13 0.1625
-    angle_coeff @angle:cd-c-n harmonic 70.19 111.86   # SOURCE3 36 2.3407
-    angle_coeff @angle:cd-c-nc harmonic 67.92 116.21   # CORR 33
-    angle_coeff @angle:cd-c-nd harmonic 68.65 113.75   # SOURCE4 14 0.0860
-    angle_coeff @angle:cd-c-o harmonic 68.91 125.71   # SOURCE3 66 2.4784
-    angle_coeff @angle:cd-c-oh harmonic 71.00 113.10   # CORR 85
-    angle_coeff @angle:cd-c-os harmonic 70.50 112.30   # SOURCE3 6 2.7842
-    angle_coeff @angle:ce-c-ce harmonic 64.34 115.80   # CORR 74
-    angle_coeff @angle:ce-c-cf harmonic 64.04 116.89   # SOURCE4 11 1.6021
-    angle_coeff @angle:ce-c-cx harmonic 63.95 116.25   # SOURCE4 6 0.6351
-    angle_coeff @angle:ce-c-h4 harmonic 46.93 114.88   # SOURCE4 19 0.3355
-    angle_coeff @angle:ce-c-ha harmonic 46.93 115.22   # SOURCE3 7 2.4188
-    angle_coeff @angle:ce-c-n harmonic 68.80 115.27   # CORR 32
-    angle_coeff @angle:ce-c-o harmonic 69.27 122.92   # SOURCE3 17 3.5085
-    angle_coeff @angle:ce-c-oh harmonic 70.32 114.09   # CORR 128
-    angle_coeff @angle:ce-c-os harmonic 70.16 112.28   # CORR 149
-    angle_coeff @angle:ce-c-s harmonic 64.09 117.80   # SOURCE3 1 0.0000
-    angle_coeff @angle:ce-c-ss harmonic 63.94 110.39   # SOURCE4 5 0.6050
-    angle_coeff @angle:cf-c-cf harmonic 64.34 115.80   # CORR 74
-    angle_coeff @angle:cf-c-ha harmonic 46.93 115.22   # SOURCE3 7 same_as_ce-c-ha
-    angle_coeff @angle:cf-c-n harmonic 68.80 115.27   # CORR 32
-    angle_coeff @angle:cf-c-o harmonic 69.27 122.92   # SOURCE3 17 3.5085
-    angle_coeff @angle:cf-c-oh harmonic 70.32 114.09   # CORR 128
-    angle_coeff @angle:cf-c-os harmonic 70.16 112.28   # CORR 149
-    angle_coeff @angle:cf-c-s harmonic 64.09 117.80   # SOURCE3 1 same_as_ce-c-s
-    angle_coeff @angle:cg-c-cg harmonic 65.44 115.38   # SOURCE3 1 0.0000
-    angle_coeff @angle:cg-c-ha harmonic 47.80 113.90   # SOURCE2 1 0.0000
-    angle_coeff @angle:cg-c-o harmonic 70.21 122.31   # SOURCE3 2 0.0000
-    angle_coeff @angle:c-c-h4 harmonic 44.62 116.36   # SOURCE4 5 0.5586
-    angle_coeff @angle:h4-cc-n harmonic 50.39 117.62   # SOURCE3 53 0.9721
-    angle_coeff @angle:h4-cc-na harmonic 50.22 119.66   # SOURCE3 294 2.4702
-    angle_coeff @angle:h4-cc-nc harmonic 50.00 120.03   # SOURCE3 16 2.3863
-    angle_coeff @angle:h4-cc-nd harmonic 51.39 119.11   # SOURCE3 135 1.6946
-    angle_coeff @angle:h4-cc-os harmonic 52.27 111.89   # SOURCE3 61 2.3500
-    angle_coeff @angle:h4-cc-ss harmonic 42.95 117.75   # SOURCE3 40 3.1156
-    angle_coeff @angle:h5-cc-n harmonic 50.84 115.72   # CORR 20
-    angle_coeff @angle:h5-cc-na harmonic 49.76 122.10   # SOURCE3 16 1.4626
-    angle_coeff @angle:h5-cc-nc harmonic 49.29 123.70   # SOURCE3 6 0.3547
-    angle_coeff @angle:h5-cc-nd harmonic 50.13 125.38   # SOURCE3 40 2.2157
-    angle_coeff @angle:h5-cc-os harmonic 51.30 116.33   # SOURCE3 12 3.2919
-    angle_coeff @angle:h5-cc-ss harmonic 42.19 122.00   # SOURCE3 6 0.7237
-    angle_coeff @angle:c-c-ha harmonic 44.85 115.43   # SOURCE2 3 0.6549
-    angle_coeff @angle:ha-cc-na harmonic 49.82 121.50   # SOURCE2 1 0.0000
-    angle_coeff @angle:ha-cc-nc harmonic 50.73 116.54   # SOURCE3 5 1.4482
-    angle_coeff @angle:ha-cc-nd harmonic 51.41 118.88   # SOURCE3 20 2.8923
-    angle_coeff @angle:ha-cc-os harmonic 52.49 110.86   # SOURCE3 7 1.3846
-    angle_coeff @angle:ha-cc-pd harmonic 53.59 121.76   # SOURCE3 84 same_as_ha-cd-pc
-    angle_coeff @angle:ha-cc-ss harmonic 42.26 121.64   # SOURCE2 5 1.3276
-    angle_coeff @angle:ch-c-ch harmonic 65.44 115.38   # SOURCE3 1 same_as_cg-c-cg
-    angle_coeff @angle:ch-c-ha harmonic 47.80 113.90   # SOURCE2 1 same_as_cg-c-ha
-    angle_coeff @angle:ch-c-o harmonic 70.21 122.31   # SOURCE3 2 same_as_cg-c-o
-    angle_coeff @angle:cl-c-cl harmonic 54.78 111.30   # SOURCE2 1 0.0000
-    angle_coeff @angle:cl-c-f harmonic 59.05 112.00   # SOURCE2 1 0.0000
-    angle_coeff @angle:cl-c-ha harmonic 40.42 109.90   # SOURCE2 1 0.0000
-    angle_coeff @angle:cl-c-o harmonic 59.78 121.51   # SOURCE3 6 1.6987
-    angle_coeff @angle:cl-c-s harmonic 56.74 127.60   # SOURCE2 1 0.0000
-    angle_coeff @angle:c-c-n harmonic 67.53 112.14   # SOURCE4 53 2.1247
-    angle_coeff @angle:na-cc-nc harmonic 70.72 121.62   # CORR 231
-    angle_coeff @angle:na-cc-nd harmonic 74.78 112.02   # SOURCE3 17 2.2434
-    angle_coeff @angle:na-cc-no harmonic 68.48 124.90   # SOURCE4 48 0.7933
-    angle_coeff @angle:na-cc-oh harmonic 73.25 117.26   # SOURCE4 16 0.9090
-    angle_coeff @angle:na-cc-sx harmonic 63.25 117.04   # SOURCE4 13 0.4187
-    angle_coeff @angle:na-cc-sy harmonic 63.13 120.55   # SOURCE4 7 1.7547
-    angle_coeff @angle:nc-cc-nd harmonic 73.35 115.96   # CORR 222
-    angle_coeff @angle:nc-cc-nh harmonic 72.33 116.85   # CORR 35
-    angle_coeff @angle:nc-cc-no harmonic 69.31 121.54   # SOURCE4 7 0.9221
-    angle_coeff @angle:nc-cc-ss harmonic 64.63 119.86   # SOURCE3 2 0.0000
-    angle_coeff @angle:nd-cc-nd harmonic 70.88 128.17   # SOURCE4 7 0.0269
-    angle_coeff @angle:nd-cc-ne harmonic 69.29 129.66   # SOURCE4 7 0.4306
-    angle_coeff @angle:nd-cc-nh harmonic 72.41 120.11   # SOURCE3 5 0.9313
-    angle_coeff @angle:nd-cc-no harmonic 69.90 122.68   # SOURCE4 16 0.3393
-    angle_coeff @angle:nd-cc-oh harmonic 72.93 121.54   # CORR 22
-    angle_coeff @angle:nd-cc-os harmonic 73.85 116.29   # CORR 209
-    angle_coeff @angle:nd-cc-sh harmonic 62.75 124.92   # SOURCE4 5 0.9563
-    angle_coeff @angle:nd-cc-ss harmonic 66.51 114.51   # SOURCE3 8 0.3449
-    angle_coeff @angle:nd-cc-sx harmonic 60.81 127.60   # SOURCE4 14 1.1650
-    angle_coeff @angle:nd-cc-sy harmonic 62.75 123.08   # SOURCE4 13 1.0531
-    angle_coeff @angle:ne-cc-ss harmonic 65.39 116.99   # SOURCE4 7 0.1657
-    angle_coeff @angle:nh-cc-nh harmonic 72.93 115.96   # SOURCE3 1 0.0000
-    angle_coeff @angle:nh-cc-os harmonic 72.96 116.69   # CORR 25
-    angle_coeff @angle:nh-cc-ss harmonic 64.19 121.94   # CORR 91
-    angle_coeff @angle:n-cc-n2 harmonic 74.78 114.48   # SOURCE4 15 2.3208
-    angle_coeff @angle:n-cc-na harmonic 70.47 122.14   # CORR 59
-    angle_coeff @angle:n-cc-nc harmonic 69.35 125.66   # CORR 64
-    angle_coeff @angle:n-cc-nd harmonic 71.12 122.98   # CORR 229
-    angle_coeff @angle:n-cc-nh harmonic 72.22 116.87   # CORR 79
-    angle_coeff @angle:no-cc-os harmonic 71.01 117.59   # SOURCE4 62 0.2199
-    angle_coeff @angle:no-cc-ss harmonic 63.76 121.10   # SOURCE4 10 0.0957
-    angle_coeff @angle:n-cc-ss harmonic 63.75 123.03   # CORR 45
-    angle_coeff @angle:c-c-o harmonic 67.16 120.99   # SOURCE4 233 2.0333
-    angle_coeff @angle:c-c-oh harmonic 68.20 113.23   # SOURCE3 5 0.5615
-    angle_coeff @angle:c-c-os harmonic 68.18 111.39   # SOURCE4 14 0.4038
-    angle_coeff @angle:os-cc-ss harmonic 61.99 132.01   # SOURCE3 1 0.0000
-    angle_coeff @angle:ss-cc-ss harmonic 62.44 121.37   # CORR 22
-    angle_coeff @angle:ss-cc-sy harmonic 61.51 121.70   # CORR 39
-    angle_coeff @angle:cx-c-cx harmonic 85.45 64.60   # SOURCE2 1 0.0000
-    angle_coeff @angle:cx-c-n harmonic 68.69 114.49   # SOURCE4 23 1.4914
-    angle_coeff @angle:cx-c-o harmonic 68.88 122.82   # SOURCE4 97 2.2075
-    angle_coeff @angle:cx-c-oh harmonic 70.49 112.32   # SOURCE4 10 0.6413
-    angle_coeff @angle:cx-c-os harmonic 70.06 111.48   # SOURCE4 16 1.3998
-    angle_coeff @angle:cy-c-cy harmonic 70.14 90.55   # SOURCE2 2 2.4500
-    angle_coeff @angle:cy-c-n harmonic 75.43 91.54   # SOURCE4 249 0.5104
-    angle_coeff @angle:cy-c-o harmonic 64.27 135.04   # SOURCE4 253 1.3450
-    angle_coeff @angle:cy-c-oh harmonic 69.09 112.48   # SOURCE4 5 1.0793
-    angle_coeff @angle:cy-c-os harmonic 74.55 94.89   # SOURCE4 8 0.6016
-    angle_coeff @angle:c2-cd-c3 harmonic 63.27 126.11   # SOURCE3 2 0.0000
-    angle_coeff @angle:c2-cd-ca harmonic 65.34 124.66   # CORR 16
-    angle_coeff @angle:c2-cd-cc harmonic 69.09 117.02   # SOURCE3 2 same_as_c2-cc-cd
-    angle_coeff @angle:c2-cd-cd harmonic 66.24 121.77   # CORR 32
-    angle_coeff @angle:c2-cd-ha harmonic 48.69 122.72   # SOURCE3 2 same_as_c2-cc-ha
-    angle_coeff @angle:c2-cd-n harmonic 67.74 126.90   # SOURCE3 1 same_as_c2-cc-n
-    angle_coeff @angle:c2-cd-os harmonic 70.10 120.79   # CORR 13
-    angle_coeff @angle:c3-cd-ca harmonic 61.96 125.89   # CORR 127
-    angle_coeff @angle:c3-cd-cc harmonic 64.81 119.45   # SOURCE3 35 8.2040
-    angle_coeff @angle:c3-cd-cd harmonic 64.66 115.97   # SOURCE3 4 3.0507
-    angle_coeff @angle:c3-cd-ce harmonic 65.34 117.84   # CORR 2
-    angle_coeff @angle:c3-cd-ha harmonic 45.11 121.52   # SOURCE3 32 3.2091
-    angle_coeff @angle:c3-cd-n2 harmonic 65.80 126.87   # CORR 9
-    angle_coeff @angle:c3-cd-n harmonic 66.33 119.11   # CORR 68
-    angle_coeff @angle:c3-cd-na harmonic 65.50 122.78   # CORR 632
-    angle_coeff @angle:c3-cd-nc harmonic 66.32 122.13   # CORR 475
-    angle_coeff @angle:c3-cd-nd harmonic 65.90 120.94   # CORR 309
-    angle_coeff @angle:c3-cd-os harmonic 67.54 116.88   # CORR 203
-    angle_coeff @angle:c3-cd-ss harmonic 61.21 121.66   # CORR 171
-    angle_coeff @angle:ca-cd-cc harmonic 68.23 113.51   # SOURCE3 26 7.4229
-    angle_coeff @angle:ca-cd-cd harmonic 67.66 111.04   # SOURCE3 9 7.9455
-    angle_coeff @angle:ca-cd-ce harmonic 65.09 125.10   # SOURCE4 9 1.9265
-    angle_coeff @angle:ca-cd-h4 harmonic 45.57 128.66   # SOURCE3 10 3.1167
-    angle_coeff @angle:ca-cd-ha harmonic 46.40 124.04   # SOURCE3 34 3.6691
-    angle_coeff @angle:ca-cd-n harmonic 68.46 117.67   # CORR 18
-    angle_coeff @angle:ca-cd-na harmonic 67.03 123.45   # SOURCE4 39 1.9138
-    angle_coeff @angle:ca-cd-nc harmonic 67.92 123.02   # CORR 188
-    angle_coeff @angle:ca-cd-nd harmonic 67.69 120.67   # CORR 162
-    angle_coeff @angle:ca-cd-oh harmonic 69.61 117.71   # CORR 21
-    angle_coeff @angle:ca-cd-os harmonic 69.82 115.16   # CORR 134
-    angle_coeff @angle:ca-cd-ss harmonic 62.30 120.51   # CORR 43
-    angle_coeff @angle:c-cd-c2 harmonic 65.60 120.92   # CORR 22
-    angle_coeff @angle:c-cd-c3 harmonic 63.60 117.42   # CORR 126
-    angle_coeff @angle:c-cd-c harmonic 63.42 121.17   # CORR 64
-    angle_coeff @angle:c-cd-ca harmonic 63.55 122.95   # SOURCE3 1 same_as_c-cc-ca
-    angle_coeff @angle:c-cd-cc harmonic 65.25 121.42   # CORR 1708
-    angle_coeff @angle:cc-cd-cc harmonic 67.89 120.23   # CORR 133
-    angle_coeff @angle:cc-cd-cd harmonic 68.16 114.19   # SOURCE3 517 6.5960
-    angle_coeff @angle:cc-cd-cf harmonic 63.67 128.41   # CORR 210
-    angle_coeff @angle:cc-cd-ch harmonic 64.92 126.05   # SOURCE4 30 1.4695
-    angle_coeff @angle:cc-cd-cl harmonic 57.46 123.70   # CORR 62
-    angle_coeff @angle:cc-cd-cy harmonic 63.93 122.13   # SOURCE4 10 0.8509
-    angle_coeff @angle:c-cd-cd harmonic 63.72 122.69   # SOURCE3 2 0.0000
-    angle_coeff @angle:c-cd-cf harmonic 63.20 122.73   # CORR 10
-    angle_coeff @angle:cc-cd-h4 harmonic 47.19 129.11   # SOURCE3 418 3.1355
-    angle_coeff @angle:cc-cd-ha harmonic 48.35 122.89   # SOURCE3 584 2.9334
-    angle_coeff @angle:c-cd-cl harmonic 58.39 116.05   # CORR 24
-    angle_coeff @angle:cc-cd-n harmonic 70.72 115.52   # SOURCE3 52 1.3322
-    angle_coeff @angle:cc-cd-na harmonic 72.91 109.42   # SOURCE3 265 2.6051
-    angle_coeff @angle:cc-cd-nc harmonic 69.42 123.82   # SOURCE4 14 0.3678
-    angle_coeff @angle:cc-cd-nd harmonic 72.01 111.75   # CORR 1101
-    angle_coeff @angle:cc-cd-nh harmonic 68.69 123.89   # CORR 106
-    angle_coeff @angle:cc-cd-oh harmonic 69.56 123.89   # CORR 106
-    angle_coeff @angle:cc-cd-os harmonic 69.96 120.30   # SOURCE3 64 5.4354
-    angle_coeff @angle:cc-cd-ss harmonic 65.44 111.55   # CORR 884
-    angle_coeff @angle:cc-cd-sy harmonic 60.54 124.91   # CORR 41
-    angle_coeff @angle:cd-cd-cd harmonic 67.88 110.70   # SOURCE3 54 3.4091
-    angle_coeff @angle:cd-cd-ce harmonic 65.88 122.59   # CORR 39
-    angle_coeff @angle:cd-cd-cf harmonic 62.78 127.20   # CORR 42
-    angle_coeff @angle:cd-cd-ch harmonic 63.63 126.15   # CORR 27
-    angle_coeff @angle:cd-cd-cy harmonic 63.17 120.93   # SOURCE4 6 1.2205
-    angle_coeff @angle:cd-cd-h4 harmonic 45.56 129.47   # SOURCE3 171 2.2734
-    angle_coeff @angle:cd-cd-ha harmonic 47.14 120.86   # CORR 1751
-    angle_coeff @angle:cd-cd-n2 harmonic 69.48 121.15   # CORR 12
-    angle_coeff @angle:cd-cd-n harmonic 67.95 119.89   # SOURCE3 36 0.2095
-    angle_coeff @angle:cd-cd-na harmonic 72.21 106.80   # SOURCE3 33 same_as_cc-cc-na
-    angle_coeff @angle:cd-cd-nc harmonic 71.15 112.56   # SOURCE3 141 4.2871
-    angle_coeff @angle:cd-cd-nd harmonic 67.53 121.69   # CORR 105
-    angle_coeff @angle:cd-cd-nh harmonic 68.41 119.51   # CORR 228
-    angle_coeff @angle:cd-cd-oh harmonic 68.53 121.96   # CORR 27
-    angle_coeff @angle:cd-cd-os harmonic 69.34 117.23   # CORR 211
-    angle_coeff @angle:cd-cd-pc harmonic 80.79 115.36   # SOURCE3 84 3.2889
-    angle_coeff @angle:cd-cd-ss harmonic 62.45 120.12   # CORR 31
-    angle_coeff @angle:ce-cd-nd harmonic 68.22 124.90   # SOURCE4 5 2.3975
-    angle_coeff @angle:cf-cd-na harmonic 66.32 124.22   # CORR 48
-    angle_coeff @angle:cf-cd-nc harmonic 67.80 121.51   # CORR 37
-    angle_coeff @angle:cf-cd-nd harmonic 67.01 121.29   # CORR 37
-    angle_coeff @angle:cf-cd-os harmonic 68.17 119.03   # CORR 66
-    angle_coeff @angle:cf-cd-ss harmonic 61.83 121.44   # CORR 38
-    angle_coeff @angle:c-cd-h4 harmonic 46.77 118.19   # SOURCE4 8 0.2226
-    angle_coeff @angle:c-cd-ha harmonic 46.99 117.02   # SOURCE3 56 1.9713
-    angle_coeff @angle:cl-cd-nc harmonic 59.35 122.97   # CORR 6
-    angle_coeff @angle:c-cd-n2 harmonic 68.54 120.89   # CORR 2
-    angle_coeff @angle:c-cd-n harmonic 68.11 116.32   # CORR 21
-    angle_coeff @angle:c-cd-nc harmonic 67.50 121.67   # CORR 47
-    angle_coeff @angle:c-cd-nd harmonic 66.19 123.47   # CORR 24
-    angle_coeff @angle:c-cd-oh harmonic 70.04 113.64   # CORR 53
-    angle_coeff @angle:c-cd-os harmonic 67.83 119.39   # CORR 78
-    angle_coeff @angle:h4-cd-n harmonic 50.39 117.62   # SOURCE3 53 0.9721
-    angle_coeff @angle:h4-cd-na harmonic 50.22 119.66   # SOURCE3 294 2.4702
-    angle_coeff @angle:h4-cd-nc harmonic 51.39 119.11   # SOURCE3 135 1.6946
-    angle_coeff @angle:h4-cd-nd harmonic 50.00 120.03   # SOURCE3 16 2.3863
-    angle_coeff @angle:h4-cd-os harmonic 52.27 111.89   # SOURCE3 61 2.3500
-    angle_coeff @angle:h4-cd-ss harmonic 42.95 117.75   # SOURCE3 40 3.1156
-    angle_coeff @angle:h5-cd-n harmonic 50.84 115.72   # CORR 20
-    angle_coeff @angle:h5-cd-na harmonic 49.76 122.10   # SOURCE3 16 1.4626
-    angle_coeff @angle:h5-cd-nc harmonic 50.13 125.38   # SOURCE3 40 2.2157
-    angle_coeff @angle:h5-cd-nd harmonic 49.29 123.70   # SOURCE3 6 0.3547
-    angle_coeff @angle:h5-cd-os harmonic 51.30 116.33   # SOURCE3 12 3.2919
-    angle_coeff @angle:h5-cd-ss harmonic 42.19 122.00   # SOURCE3 6 0.7237
-    angle_coeff @angle:ha-cd-na harmonic 49.82 121.50   # SOURCE2 1 same_as_ha-cc-na
-    angle_coeff @angle:ha-cd-nc harmonic 51.41 118.88   # SOURCE3 20 2.8923
-    angle_coeff @angle:ha-cd-nd harmonic 50.73 116.54   # SOURCE3 5 1.4482
-    angle_coeff @angle:ha-cd-os harmonic 52.49 110.86   # SOURCE3 7 1.3846
-    angle_coeff @angle:ha-cd-pc harmonic 53.59 121.76   # SOURCE3 84 2.2216
-    angle_coeff @angle:ha-cd-ss harmonic 42.26 121.64   # SOURCE2 5 same_as_ha-cc-ss
-    angle_coeff @angle:na-cd-nc harmonic 74.78 112.02   # SOURCE3 17 2.2434
-    angle_coeff @angle:na-cd-nd harmonic 70.72 121.62   # CORR 231
-    angle_coeff @angle:na-cd-nh harmonic 72.43 116.98   # SOURCE4 46 1.4937
-    angle_coeff @angle:na-cd-ss harmonic 67.07 111.46   # SOURCE4 20 0.8600
-    angle_coeff @angle:nc-cd-nd harmonic 73.35 115.96   # CORR 222
-    angle_coeff @angle:nc-cd-nh harmonic 72.41 120.11   # SOURCE3 5 0.9313
-    angle_coeff @angle:nc-cd-oh harmonic 72.93 121.54   # CORR 22
-    angle_coeff @angle:nc-cd-os harmonic 73.85 116.29   # CORR 209
-    angle_coeff @angle:nc-cd-ss harmonic 66.51 114.51   # SOURCE3 8 0.3449
-    angle_coeff @angle:nd-cd-nd harmonic 69.47 125.58   # SOURCE4 13 0.4672
-    angle_coeff @angle:nd-cd-nh harmonic 72.33 116.85   # CORR 35
-    angle_coeff @angle:nd-cd-ss harmonic 64.63 119.86   # SOURCE3 2 same_as_nc-cc-ss
-    angle_coeff @angle:nh-cd-nh harmonic 72.93 115.96   # SOURCE3 1 same_as_nh-cc-nh
-    angle_coeff @angle:nh-cd-os harmonic 72.96 116.69   # CORR 25
-    angle_coeff @angle:nh-cd-ss harmonic 64.19 121.94   # CORR 91
-    angle_coeff @angle:n-cd-na harmonic 70.47 122.14   # CORR 59
-    angle_coeff @angle:n-cd-nc harmonic 71.12 122.98   # CORR 229
-    angle_coeff @angle:n-cd-nd harmonic 69.35 125.66   # CORR 64
-    angle_coeff @angle:n-cd-nh harmonic 72.22 116.87   # CORR 79
-    angle_coeff @angle:n-cd-ss harmonic 63.75 123.03   # CORR 45
-    angle_coeff @angle:oh-cd-os harmonic 75.54 111.61   # SOURCE4 6 1.1909
-    angle_coeff @angle:os-cd-ss harmonic 61.99 132.01   # SOURCE3 1 same_as_os-cc-ss
-    angle_coeff @angle:ss-cd-ss harmonic 62.44 121.37   # CORR 22
-    angle_coeff @angle:ss-cd-sy harmonic 61.51 121.70   # CORR 39
-    angle_coeff @angle:c2-ce-c3 harmonic 64.30 122.89   # SOURCE3 7 1.0449
-    angle_coeff @angle:c2-ce-ca harmonic 65.16 123.08   # SOURCE3 6 2.1589
-    angle_coeff @angle:c2-ce-cc harmonic 65.62 123.27   # CORR 72
-    angle_coeff @angle:c2-ce-ce harmonic 65.73 123.08   # SOURCE3 12 0.6518
-    angle_coeff @angle:c2-ce-cg harmonic 66.66 121.67   # CORR 21
-    angle_coeff @angle:c2-ce-cl harmonic 57.87 119.51   # SOURCE4 24 1.4963
-    angle_coeff @angle:c2-ce-h4 harmonic 48.64 125.58   # SOURCE4 11 0.9381
-    angle_coeff @angle:c2-ce-ha harmonic 49.56 121.10   # SOURCE3 46 2.4054
-    angle_coeff @angle:c2-ce-n1 harmonic 72.67 117.85   # SOURCE4 7 0.3180
-    angle_coeff @angle:c2-ce-n2 harmonic 70.34 128.70   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-ce-na harmonic 69.29 119.19   # SOURCE4 5 0.8452
-    angle_coeff @angle:c2-ce-ne harmonic 69.73 118.32   # SOURCE3 7 1.0468
-    angle_coeff @angle:c2-ce-oh harmonic 70.32 123.78   # SOURCE4 10 1.8182
-    angle_coeff @angle:c2-ce-p2 harmonic 77.91 118.24   # SOURCE3 1
-    angle_coeff @angle:c2-ce-pe harmonic 77.59 118.76   # SOURCE3 8 2.3984
-    angle_coeff @angle:c2-ce-px harmonic 77.17 119.72   # SOURCE3 6 0.5213
-    angle_coeff @angle:c2-ce-py harmonic 77.39 122.13   # SOURCE3 5 3.1367
-    angle_coeff @angle:c2-ce-sx harmonic 61.64 119.87   # SOURCE3 5 0.8557
-    angle_coeff @angle:c2-ce-sy harmonic 61.96 120.35   # SOURCE3 5 0.5401
-    angle_coeff @angle:c3-ce-ca harmonic 62.76 119.28   # CORR 178
-    angle_coeff @angle:c3-ce-cc harmonic 63.42 118.22   # CORR 39
-    angle_coeff @angle:c3-ce-ce harmonic 63.80 116.99   # CORR 244
-    angle_coeff @angle:c3-ce-cf harmonic 64.52 122.11   # CORR 221
-    angle_coeff @angle:c3-ce-cg harmonic 63.79 118.48   # SOURCE4 8 1.4756
-    angle_coeff @angle:c3-ce-n2 harmonic 66.92 122.70   # CORR 81
-    angle_coeff @angle:c3-ce-nf harmonic 67.26 120.75   # SOURCE4 6 2.1938
-    angle_coeff @angle:c3-ce-nh harmonic 65.76 119.90   # SOURCE4 5 0.9634
-    angle_coeff @angle:ca-ce-ca harmonic 63.94 117.58   # CORR 112
-    angle_coeff @angle:ca-ce-cc harmonic 64.21 118.06   # CORR 17
-    angle_coeff @angle:ca-ce-ce harmonic 63.84 119.62   # SOURCE4 14 1.9171
-    angle_coeff @angle:ca-ce-cf harmonic 64.07 127.39   # CORR 318
-    angle_coeff @angle:ca-ce-cl harmonic 57.99 114.22   # SOURCE4 6 1.3164
-    angle_coeff @angle:ca-ce-h4 harmonic 46.71 116.86   # SOURCE4 74 0.9179
-    angle_coeff @angle:ca-ce-ha harmonic 47.07 115.16   # CORR 345
-    angle_coeff @angle:ca-ce-n2 harmonic 68.51 120.72   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-ce-nf harmonic 67.74 122.66   # CORR 22
-    angle_coeff @angle:ca-ce-nh harmonic 67.87 115.51   # SOURCE4 93 0.9284
-    angle_coeff @angle:ca-ce-oh harmonic 68.85 116.37   # CORR 11
-    angle_coeff @angle:ca-ce-os harmonic 68.60 115.58   # SOURCE4 8 1.0735
-    angle_coeff @angle:ca-ce-ss harmonic 61.21 117.73   # SOURCE4 5 1.1596
-    angle_coeff @angle:c-ce-c2 harmonic 65.82 120.42   # SOURCE3 13 1.8877
-    angle_coeff @angle:c-ce-c3 harmonic 63.35 116.92   # CORR 188
-    angle_coeff @angle:c-ce-c harmonic 62.59 122.38   # CORR 23
-    angle_coeff @angle:c-ce-ca harmonic 63.79 117.98   # SOURCE4 8 1.5129
-    angle_coeff @angle:cc-ce-cd harmonic 63.28 130.36   # SOURCE4 5 2.3402
-    angle_coeff @angle:cc-ce-cf harmonic 64.87 126.20   # CORR 88
-    angle_coeff @angle:c-ce-cd harmonic 63.81 126.07   # CORR 2
-    angle_coeff @angle:c-ce-ce harmonic 63.46 120.89   # SOURCE4 16 1.8719
-    angle_coeff @angle:c-ce-cf harmonic 64.26 126.41   # SOURCE3 2 5.7847
-    angle_coeff @angle:c-ce-cg harmonic 64.57 118.32   # SOURCE4 15 1.0595
-    angle_coeff @angle:cc-ce-h4 harmonic 47.52 115.40   # SOURCE4 29 0.8744
-    angle_coeff @angle:cc-ce-ha harmonic 47.53 115.45   # CORR 113
-    angle_coeff @angle:c-ce-cl harmonic 57.67 115.40   # SOURCE4 6 1.0958
-    angle_coeff @angle:cc-ce-n2 harmonic 68.94 121.28   # CORR 69
-    angle_coeff @angle:cc-ce-nh harmonic 67.31 119.17   # SOURCE4 8 2.1378
-    angle_coeff @angle:c-ce-cy harmonic 72.72 88.22   # SOURCE4 19 0.3234
-    angle_coeff @angle:cd-ce-ce harmonic 64.81 124.49   # CORR 12
-    angle_coeff @angle:cd-ce-ha harmonic 49.97 115.48   # CORR 39
-    angle_coeff @angle:ce-ce-ce harmonic 64.55 118.74   # SOURCE3 1 0.0000
-    angle_coeff @angle:ce-ce-cf harmonic 65.46 124.19   # CORR 341
-    angle_coeff @angle:ce-ce-cl harmonic 57.29 117.93   # SOURCE4 12 0.2639
-    angle_coeff @angle:ce-ce-h4 harmonic 47.06 117.97   # CORR 19
-    angle_coeff @angle:ce-ce-ha harmonic 47.50 115.90   # SOURCE3 12 0.4670
-    angle_coeff @angle:ce-ce-n1 harmonic 66.79 127.15   # CORR 4
-    angle_coeff @angle:ce-ce-n2 harmonic 69.57 119.33   # CORR 13
-    angle_coeff @angle:ce-ce-oh harmonic 69.29 116.89   # SOURCE4 11 2.0380
-    angle_coeff @angle:cf-ce-cg harmonic 66.10 123.79   # CORR 41
-    angle_coeff @angle:cf-ce-cy harmonic 60.53 137.74   # SOURCE4 13 0.3952
-    angle_coeff @angle:cf-ce-h4 harmonic 49.02 123.76   # SOURCE4 5 1.0909
-    angle_coeff @angle:cf-ce-ha harmonic 50.21 118.12   # CORR 655
-    angle_coeff @angle:cf-ce-n1 harmonic 72.03 120.03   # SOURCE4 6 1.9451
-    angle_coeff @angle:cf-ce-n harmonic 72.60 108.25   # CORR 64
-    angle_coeff @angle:cf-ce-nh harmonic 69.48 121.52   # SOURCE4 12 2.0106
-    angle_coeff @angle:cf-ce-oh harmonic 70.92 121.78   # CORR 24
-    angle_coeff @angle:cg-ce-cg harmonic 65.58 118.26   # CORR 7
-    angle_coeff @angle:cg-ce-ha harmonic 47.93 116.54   # CORR 18
-    angle_coeff @angle:cg-ce-n1 harmonic 69.49 119.50   # CORR 2
-    angle_coeff @angle:cg-ce-n2 harmonic 69.59 121.43   # SOURCE4 6 0.8382
-    angle_coeff @angle:c-ce-ha harmonic 46.59 117.26   # SOURCE3 11 2.7158
-    angle_coeff @angle:c-ce-n harmonic 66.20 118.62   # CORR 137
-    angle_coeff @angle:c-ce-nh harmonic 67.79 115.62   # CORR 19
-    angle_coeff @angle:c-ce-oh harmonic 68.34 117.92   # SOURCE4 5 1.4580
-    angle_coeff @angle:c-ce-os harmonic 69.09 113.78   # SOURCE4 21 1.8258
-    angle_coeff @angle:h4-ce-n1 harmonic 52.58 116.36   # SOURCE4 7 0.2182
-    angle_coeff @angle:h4-ce-n2 harmonic 52.36 121.58   # CORR 116
-    angle_coeff @angle:h4-ce-ne harmonic 49.72 115.81   # SOURCE4 7 1.9836
-    angle_coeff @angle:ha-ce-n1 harmonic 52.70 115.96   # CORR 4
-    angle_coeff @angle:ha-ce-n2 harmonic 52.85 119.51   # SOURCE3 2 0.4623
-    angle_coeff @angle:ha-ce-ne harmonic 49.16 118.59   # SOURCE3 5 1.1113
-    angle_coeff @angle:ha-ce-nh harmonic 50.62 114.99   # CORR 2
-    angle_coeff @angle:ha-ce-p2 harmonic 51.40 120.11   # SOURCE3 1
-    angle_coeff @angle:ha-ce-pe harmonic 51.44 119.33   # SOURCE3 6 0.8966
-    angle_coeff @angle:ha-ce-px harmonic 51.66 117.90   # SOURCE3 6 0.1809
-    angle_coeff @angle:ha-ce-py harmonic 52.32 118.72   # SOURCE3 3 0.3064
-    angle_coeff @angle:ha-ce-sx harmonic 41.85 115.45   # SOURCE3 3 0.6640
-    angle_coeff @angle:ha-ce-sy harmonic 42.34 114.86   # SOURCE3 3 0.4717
-    angle_coeff @angle:n2-ce-nh harmonic 71.56 124.96   # CORR 92
-    angle_coeff @angle:n2-ce-os harmonic 74.58 118.13   # SOURCE4 6 0.1367
-    angle_coeff @angle:n2-ce-ss harmonic 64.40 117.23   # SOURCE4 6 2.0518
-    angle_coeff @angle:ne-ce-ne harmonic 68.07 123.87   # SOURCE3 1 0.0000
-    angle_coeff @angle:ne-ce-nh harmonic 71.89 112.91   # SOURCE4 12 1.1263
-    angle_coeff @angle:nf-ce-nh harmonic 73.31 118.13   # SOURCE4 6 0.5842
-    angle_coeff @angle:pe-ce-pe harmonic 92.40 129.79   # SOURCE3 1 0.0000
-    angle_coeff @angle:py-ce-py harmonic 102.62 108.06   # SOURCE3 1 0.0000
-    angle_coeff @angle:sx-ce-sx harmonic 60.61 120.32   # SOURCE3 1 0.0000
-    angle_coeff @angle:sy-ce-sy harmonic 61.21 119.97   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-cf-c3 harmonic 64.30 122.89   # SOURCE3 7 same_as_c2-ce-c3
-    angle_coeff @angle:c2-cf-ca harmonic 65.16 123.08   # SOURCE3 6 same_as_c2-ce-ca
-    angle_coeff @angle:c2-cf-cd harmonic 65.62 123.27   # CORR 72
-    angle_coeff @angle:c2-cf-cf harmonic 65.73 123.08   # SOURCE3 12 same_as_c2-ce-ce
-    angle_coeff @angle:c2-cf-ch harmonic 66.66 121.67   # CORR 21
-    angle_coeff @angle:c2-cf-ha harmonic 49.56 121.10   # SOURCE3 46 same_as_c2-ce-ha
-    angle_coeff @angle:c2-cf-n2 harmonic 70.34 128.70   # SOURCE3 1 same_as_c2-ce-n2
-    angle_coeff @angle:c2-cf-nf harmonic 69.73 118.32   # SOURCE3 7 same_as_c2-ce-ne
-    angle_coeff @angle:c2-cf-p2 harmonic 77.91 118.24   # SOURCE3 1 same_as_c2-ce-p2
-    angle_coeff @angle:c2-cf-pf harmonic 77.59 118.76   # SOURCE3 8 same_as_c2-ce-pe
-    angle_coeff @angle:c2-cf-px harmonic 77.17 119.72   # SOURCE3 6 same_as_c2-ce-px
-    angle_coeff @angle:c2-cf-py harmonic 77.39 122.13   # SOURCE3 5 same_as_c2-ce-py
-    angle_coeff @angle:c2-cf-sx harmonic 61.64 119.87   # SOURCE3 5 same_as_c2-ce-sx
-    angle_coeff @angle:c2-cf-sy harmonic 61.96 120.35   # SOURCE3 5 same_as_c2-ce-sy
-    angle_coeff @angle:c3-cf-ca harmonic 62.76 119.28   # CORR 178
-    angle_coeff @angle:c3-cf-cd harmonic 63.42 118.22   # CORR 39
-    angle_coeff @angle:c3-cf-ce harmonic 64.52 122.11   # CORR 221
-    angle_coeff @angle:c3-cf-cf harmonic 63.80 116.99   # CORR 244
-    angle_coeff @angle:c3-cf-n2 harmonic 66.92 122.70   # CORR 81
-    angle_coeff @angle:ca-cf-ca harmonic 63.94 117.58   # CORR 112
-    angle_coeff @angle:ca-cf-cc harmonic 62.70 130.80   # SOURCE4 12 1.2696
-    angle_coeff @angle:ca-cf-cd harmonic 64.21 118.06   # CORR 17
-    angle_coeff @angle:ca-cf-ce harmonic 64.07 127.39   # CORR 318
-    angle_coeff @angle:ca-cf-ha harmonic 47.07 115.16   # CORR 345
-    angle_coeff @angle:ca-cf-n2 harmonic 68.51 120.72   # SOURCE3 1 same_as_ca-ce-n2
-    angle_coeff @angle:ca-cf-ne harmonic 67.74 122.66   # CORR 22
-    angle_coeff @angle:ca-cf-oh harmonic 68.85 116.37   # CORR 11
-    angle_coeff @angle:c-cf-c2 harmonic 65.82 120.42   # SOURCE3 13 same_as_c-ce-c2
-    angle_coeff @angle:c-cf-c3 harmonic 63.35 116.92   # CORR 188
-    angle_coeff @angle:c-cf-c harmonic 62.59 122.38   # CORR 23
-    angle_coeff @angle:c-cf-cc harmonic 63.81 126.07   # CORR 2
-    angle_coeff @angle:cc-cf-cf harmonic 64.81 124.49   # CORR 12
-    angle_coeff @angle:c-cf-cd harmonic 64.25 117.76   # SOURCE4 10 1.2451
-    angle_coeff @angle:c-cf-ce harmonic 64.26 126.41   # SOURCE3 2 same_as_c-ce-cf
-    angle_coeff @angle:cc-cf-ha harmonic 49.97 115.48   # CORR 39
-    angle_coeff @angle:cd-cf-ce harmonic 64.87 126.20   # CORR 88
-    angle_coeff @angle:cd-cf-ha harmonic 47.53 115.45   # CORR 113
-    angle_coeff @angle:cd-cf-n2 harmonic 68.94 121.28   # CORR 69
-    angle_coeff @angle:ce-cf-cf harmonic 65.46 124.19   # CORR 341
-    angle_coeff @angle:ce-cf-ch harmonic 66.10 123.79   # CORR 41
-    angle_coeff @angle:ce-cf-ha harmonic 50.21 118.12   # CORR 655
-    angle_coeff @angle:ce-cf-n harmonic 72.60 108.25   # CORR 64
-    angle_coeff @angle:ce-cf-oh harmonic 70.92 121.78   # CORR 24
-    angle_coeff @angle:cf-cf-cf harmonic 64.55 118.74   # SOURCE3 1 same_as_ce-ce-ce
-    angle_coeff @angle:cf-cf-h4 harmonic 47.06 117.97   # CORR 19
-    angle_coeff @angle:cf-cf-ha harmonic 47.50 115.90   # SOURCE3 12 0.4670
-    angle_coeff @angle:cf-cf-n1 harmonic 66.79 127.15   # CORR 4
-    angle_coeff @angle:cf-cf-n2 harmonic 69.57 119.33   # CORR 13
-    angle_coeff @angle:c-cf-ha harmonic 46.59 117.26   # SOURCE3 11 2.7158
-    angle_coeff @angle:ch-cf-ch harmonic 65.58 118.26   # CORR 7
-    angle_coeff @angle:ch-cf-ha harmonic 47.93 116.54   # CORR 18
-    angle_coeff @angle:ch-cf-n1 harmonic 69.49 119.50   # CORR 2
-    angle_coeff @angle:c-cf-n2 harmonic 70.16 114.88   # SOURCE4 5 1.3647
-    angle_coeff @angle:c-cf-n harmonic 66.20 118.62   # CORR 137
-    angle_coeff @angle:c-cf-nh harmonic 67.79 115.62   # CORR 19
-    angle_coeff @angle:f-c-f harmonic 72.22 107.35   # SOURCE2 2 0.2500
-    angle_coeff @angle:h4-cf-n2 harmonic 52.36 121.58   # CORR 116
-    angle_coeff @angle:h4-cf-ne harmonic 52.29 120.21   # SOURCE4 6 0.8104
-    angle_coeff @angle:ha-cf-n1 harmonic 52.70 115.96   # CORR 4
-    angle_coeff @angle:ha-cf-n2 harmonic 52.85 119.51   # SOURCE3 2 same_as_ha-ce-n2
-    angle_coeff @angle:ha-cf-nf harmonic 49.16 118.59   # SOURCE3 5 same_as_ha-ce-ne
-    angle_coeff @angle:ha-cf-nh harmonic 50.62 114.99   # CORR 2
-    angle_coeff @angle:ha-cf-p2 harmonic 51.40 120.11   # SOURCE3 1 same_as_ha-ce-p2
-    angle_coeff @angle:ha-cf-pf harmonic 51.44 119.33   # SOURCE3 6 same_as_ha-ce-pe
-    angle_coeff @angle:ha-cf-px harmonic 51.66 117.90   # SOURCE3 6 same_as_ha-ce-px
-    angle_coeff @angle:ha-cf-py harmonic 52.32 118.72   # SOURCE3 3 same_as_ha-ce-py
-    angle_coeff @angle:ha-cf-sx harmonic 41.85 115.45   # SOURCE3 3 same_as_ha-ce-sx
-    angle_coeff @angle:ha-cf-sy harmonic 42.34 114.86   # SOURCE3 3 same_as_ha-ce-sy
-    angle_coeff @angle:n2-cf-nh harmonic 71.56 124.96   # CORR 92
-    angle_coeff @angle:nf-cf-nf harmonic 68.07 123.87   # SOURCE3 1 same_as_ne-ce-ne
-    angle_coeff @angle:f-c-o harmonic 73.21 123.44   # SOURCE3 1
-    angle_coeff @angle:pf-cf-pf harmonic 92.40 129.79   # SOURCE3 1 same_as_pe-ce-pe
-    angle_coeff @angle:py-cf-py harmonic 102.62 108.06   # SOURCE3 1 same_as_py-ce-py
-    angle_coeff @angle:f-c-s harmonic 63.41 124.00   # SOURCE2 1 0.0000
-    angle_coeff @angle:sx-cf-sx harmonic 60.61 120.32   # SOURCE3 1 same_as_sx-ce-sx
-    angle_coeff @angle:sy-cf-sy harmonic 61.21 119.97   # SOURCE3 1 same_as_sy-ce-sy
-    angle_coeff @angle:c1-cg-ca harmonic 56.52 179.52   # CORR 19
-    angle_coeff @angle:c1-cg-cc harmonic 56.97 178.60   # SOURCE4 6 0.3822
-    angle_coeff @angle:c1-cg-ce harmonic 56.95 178.05   # CORR 7
-    angle_coeff @angle:c1-cg-cg harmonic 58.17 179.70   # CORR 18
-    angle_coeff @angle:c1-cg-ne harmonic 62.73 170.02   # SOURCE3 4 1.1724
-    angle_coeff @angle:c1-cg-pe harmonic 71.80 173.29   # SOURCE3 11 4.9305
-    angle_coeff @angle:ca-cg-ch harmonic 56.91 179.64   # CORR 13
-    angle_coeff @angle:ca-cg-n1 harmonic 58.93 179.43   # CORR 103
-    angle_coeff @angle:c-cg-c1 harmonic 56.19 179.14   # SOURCE3 2 0.0000
-    angle_coeff @angle:cc-cg-n1 harmonic 59.43 178.54   # CORR 50
-    angle_coeff @angle:ce-cg-ch harmonic 57.39 177.94   # CORR 17
-    angle_coeff @angle:ce-cg-n1 harmonic 59.39 177.97   # CORR 67
-    angle_coeff @angle:n1-cg-ne harmonic 64.98 174.44   # CORR 17
-    angle_coeff @angle:h4-c-o harmonic 54.28 120.93   # SOURCE4 129 0.5769
-    angle_coeff @angle:h5-c-n harmonic 52.39 112.19   # SOURCE4 33 0.4220
-    angle_coeff @angle:h5-c-o harmonic 53.89 123.26   # SOURCE4 38 0.4806
-    angle_coeff @angle:ha-c-ha harmonic 37.86 115.61   # SOURCE3 4 0.0458
-    angle_coeff @angle:ha-c-i harmonic 36.71 110.58   # SOURCE3 1 0.0000
-    angle_coeff @angle:ha-c-n harmonic 52.40 112.37   # SOURCE3 4 0.6424
-    angle_coeff @angle:ha-c-o harmonic 54.27 121.94   # SOURCE3 51 2.3235
-    angle_coeff @angle:ha-c-oh harmonic 53.97 111.82   # SOURCE3 4 1.9375
-    angle_coeff @angle:ha-c-os harmonic 53.24 110.34   # SOURCE3 8 1.9344
-    angle_coeff @angle:ha-c-s harmonic 44.27 119.56   # SOURCE3 3 0.7586
-    angle_coeff @angle:c1-ch-ca harmonic 56.52 179.52   # CORR 19
-    angle_coeff @angle:c1-ch-cf harmonic 56.95 178.05   # CORR 7
-    angle_coeff @angle:c1-ch-ch harmonic 58.17 179.70   # CORR 18
-    angle_coeff @angle:c1-ch-nf harmonic 62.73 170.02   # SOURCE3 4 same_as_c1-cg-ne
-    angle_coeff @angle:c1-ch-pf harmonic 71.80 173.29   # SOURCE3 11 same_as_c1-cg-pe
-    angle_coeff @angle:ca-ch-cg harmonic 56.91 179.64   # CORR 13
-    angle_coeff @angle:ca-ch-n1 harmonic 58.93 179.43   # CORR 103
-    angle_coeff @angle:c-ch-c1 harmonic 56.19 179.14   # SOURCE3 2 same_as_c-cg-c1
-    angle_coeff @angle:cd-ch-n1 harmonic 59.43 178.54   # CORR 50
-    angle_coeff @angle:cf-ch-cg harmonic 57.39 177.94   # CORR 17
-    angle_coeff @angle:cf-ch-n1 harmonic 59.39 177.97   # CORR 67
-    angle_coeff @angle:cg-ch-ch harmonic 58.68 179.67   # SOURCE4 7 0.1439
-    angle_coeff @angle:n1-ch-nf harmonic 64.98 174.44   # CORR 17
-    angle_coeff @angle:i-c-i harmonic 59.79 116.45   # SOURCE3 1 0.0000
-    angle_coeff @angle:i-c-o harmonic 55.51 122.02   # SOURCE3 4 1.2961
-    angle_coeff @angle:f-cl-f harmonic 0.00 87.50   # SOURCE2 1 estimated_force_constant
-    angle_coeff @angle:n2-c-n2 harmonic 71.83 110.31   # SOURCE3 1
-    angle_coeff @angle:n2-c-o harmonic 73.02 122.50   # SOURCE3 1
-    angle_coeff @angle:n4-c-n4 harmonic 64.71 114.64   # SOURCE3 1 0.0000
-    angle_coeff @angle:n4-c-o harmonic 69.58 118.83   # SOURCE3 4 3.8516
-    angle_coeff @angle:nc-c-o harmonic 73.92 122.97   # CORR 121
-    angle_coeff @angle:nd-c-o harmonic 73.92 122.97   # CORR 121
-    angle_coeff @angle:ne-c-ne harmonic 73.21 110.31   # CORR 2
-    angle_coeff @angle:ne-c-o harmonic 72.96 125.91   # CORR 42
-    angle_coeff @angle:nf-c-nf harmonic 73.21 110.31   # CORR 2
-    angle_coeff @angle:nf-c-o harmonic 72.96 125.91   # CORR 42
-    angle_coeff @angle:n-c-n harmonic 74.80 113.38   # SOURCE4 635 1.4358
-    angle_coeff @angle:n-c-nc harmonic 72.35 117.05   # CORR 77
-    angle_coeff @angle:n-c-nd harmonic 72.35 117.05   # CORR 77
-    angle_coeff @angle:n-c-ne harmonic 74.43 110.37   # SOURCE4 10 1.7492
-    angle_coeff @angle:n-c-o harmonic 75.83 122.03   # SOURCE3 221 2.3565
-    angle_coeff @angle:n-c-oh harmonic 76.22 113.63   # SOURCE4 5 1.1209
-    angle_coeff @angle:no-c-no harmonic 66.54 109.28   # SOURCE3 1
-    angle_coeff @angle:no-c-o harmonic 67.95 125.36   # SOURCE3 1
-    angle_coeff @angle:n-c-os harmonic 76.68 109.28   # SOURCE4 318 0.8749
-    angle_coeff @angle:n-c-s harmonic 65.73 123.88   # SOURCE3 5 1.2935
-    angle_coeff @angle:n-c-sh harmonic 65.61 112.61   # SOURCE4 8 1.2601
-    angle_coeff @angle:n-c-ss harmonic 66.85 110.42   # SOURCE4 59 1.5507
-    angle_coeff @angle:oh-c-oh harmonic 78.91 110.56   # SOURCE3 2 0.5498
-    angle_coeff @angle:oh-c-s harmonic 66.64 123.44   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-c-o harmonic 78.17 130.38   # SOURCE4 429 1.0315
-    angle_coeff @angle:o-c-oh harmonic 77.38 122.88   # SOURCE3 33 2.1896
-    angle_coeff @angle:o-c-os harmonic 75.93 123.33   # SOURCE4 1708 1.0632
-    angle_coeff @angle:o-c-p2 harmonic 75.65 123.10   # SOURCE3 1
-    angle_coeff @angle:o-c-p3 harmonic 77.08 120.79   # SOURCE3 1
-    angle_coeff @angle:o-c-p5 harmonic 77.01 121.20   # SOURCE4 8 1.2117
-    angle_coeff @angle:o-c-pe harmonic 75.23 123.02   # SOURCE3 3 0.1404
-    angle_coeff @angle:o-c-pf harmonic 75.23 123.02   # SOURCE3 3 same_as_o-c-pe
-    angle_coeff @angle:o-c-px harmonic 76.75 119.10   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-c-py harmonic 77.45 121.71   # SOURCE4 5 0.3133
-    angle_coeff @angle:o-c-s4 harmonic 61.24 121.15   # SOURCE3 1
-    angle_coeff @angle:o-c-s6 harmonic 61.67 119.45   # SOURCE3 1
-    angle_coeff @angle:o-c-s harmonic 68.21 120.44   # SOURCE3 2 0.0000
-    angle_coeff @angle:o-c-sh harmonic 64.19 121.41   # SOURCE3 4 1.4052
-    angle_coeff @angle:os-c-os harmonic 76.45 111.38   # SOURCE4 12 0.8309
-    angle_coeff @angle:o-c-ss harmonic 64.62 122.29   # SOURCE3 7 1.9240
-    angle_coeff @angle:os-c-s harmonic 65.82 125.03   # SOURCE4 18 0.9978
-    angle_coeff @angle:os-c-ss harmonic 66.30 113.63   # SOURCE4 5 0.7367
-    angle_coeff @angle:o-c-sx harmonic 60.75 121.15   # SOURCE3 5 3.6452
-    angle_coeff @angle:o-c-sy harmonic 61.88 119.32   # SOURCE3 5 2.4495
-    angle_coeff @angle:p2-c-p2 harmonic 94.44 113.75   # SOURCE3 1
-    angle_coeff @angle:p3-c-p3 harmonic 93.55 118.04   # SOURCE3 1 0.0000
-    angle_coeff @angle:p3-c-py harmonic 107.54 90.08   # SOURCE3 1 0.0000
-    angle_coeff @angle:p5-c-p5 harmonic 91.43 123.76   # SOURCE3 1
-    angle_coeff @angle:ca-cp-ca harmonic 67.11 118.33   # CORR 526
-    angle_coeff @angle:ca-cp-cp harmonic 64.09 121.13   # CORR 991
-    angle_coeff @angle:ca-cp-na harmonic 68.78 119.43   # SOURCE4 21 0.6591
-    angle_coeff @angle:ca-cp-nb harmonic 69.19 121.65   # SOURCE4 63 0.6564
-    angle_coeff @angle:cp-cp-cp harmonic 72.20 90.00   # SOURCE3 4 0.0000
-    angle_coeff @angle:cp-cp-cq harmonic 62.64 124.47   # CORR 10
-    angle_coeff @angle:cp-cp-nb harmonic 68.05 116.60   # SOURCE4 88 1.1887
-    angle_coeff @angle:pe-c-pe harmonic 93.89 113.77   # SOURCE3 1 0.0000
-    angle_coeff @angle:pf-c-pf harmonic 93.89 113.77   # SOURCE3 1 same_as_pe-c-pe
-    angle_coeff @angle:nb-cp-nb harmonic 71.31 125.72   # SOURCE4 5 0.6674
-    angle_coeff @angle:py-c-py harmonic 92.13 123.80   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-cq-ca harmonic 67.11 118.33   # CORR 526
-    angle_coeff @angle:ca-cq-cq harmonic 64.09 121.13   # CORR 991
-    angle_coeff @angle:ca-cq-nb harmonic 69.19 121.65   # SOURCE4 63 same as ca-cp-nb
-    angle_coeff @angle:cp-cq-cq harmonic 62.64 124.47   # CORR 10
-    angle_coeff @angle:cq-cq-cq harmonic 72.20 90.00   # SOURCE3 4 0.0000
-    angle_coeff @angle:cq-cq-nb harmonic 68.05 116.60   # SOURCE4 88 same as cp-cp-nb
-    angle_coeff @angle:s4-c-s4 harmonic 61.25 108.81   # SOURCE3 1
-    angle_coeff @angle:s6-c-s6 harmonic 59.39 115.75   # SOURCE3 1
-    angle_coeff @angle:sh-c-sh harmonic 62.47 115.33   # SOURCE3 1 0.0000
-    angle_coeff @angle:s-c-s harmonic 65.01 120.40   # SOURCE3 2 1.2766
-    angle_coeff @angle:s-c-sh harmonic 62.29 122.76   # SOURCE4 11 1.5734
-    angle_coeff @angle:s-c-ss harmonic 61.88 125.90   # SOURCE3 1 0.0000
-    angle_coeff @angle:ss-c-ss harmonic 63.79 113.00   # SOURCE3 1 0.0000
-    angle_coeff @angle:sx-c-sx harmonic 60.77 108.80   # SOURCE3 1 0.0000
-    angle_coeff @angle:sy-c-sy harmonic 59.54 115.78   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-cu-cx harmonic 58.56 148.21   # SOURCE4 6 1.8305
-    angle_coeff @angle:c-cu-cu harmonic 94.97 62.60   # SOURCE2 1 0.0000
-    angle_coeff @angle:cu-cu-cx harmonic 100.97 50.80   # SOURCE2 1 0.0000
-    angle_coeff @angle:cu-cu-ha harmonic 46.11 147.73   # SOURCE2 3 2.0950
-    angle_coeff @angle:cv-cv-cy harmonic 73.28 94.17   # SOURCE3 2 0.0000
-    angle_coeff @angle:cv-cv-ha harmonic 47.30 133.70   # SOURCE3 2 0.0000
-    angle_coeff @angle:cx-cv-cx harmonic 84.66 63.90   # SOURCE2 1 0.0000
-    angle_coeff @angle:cy-cv-ha harmonic 42.89 132.14   # SOURCE3 2 0.0000
-    angle_coeff @angle:c1-cx-cx harmonic 63.10 120.66   # SOURCE4 9 0.9067
-    angle_coeff @angle:c2-cx-cx harmonic 62.33 120.54   # SOURCE4 51 2.2377
-    angle_coeff @angle:c2-cx-h1 harmonic 46.63 115.78   # SOURCE4 8 0.2332
-    angle_coeff @angle:c2-cx-hc harmonic 46.77 115.10   # SOURCE4 12 0.7463
-    angle_coeff @angle:c2-cx-os harmonic 67.14 116.17   # SOURCE4 14 1.2782
-    angle_coeff @angle:c3-cx-c3 harmonic 63.00 114.48   # SOURCE4 46 1.9627
-    angle_coeff @angle:c3-cx-cx harmonic 61.82 120.06   # SOURCE4 448 2.1467
-    angle_coeff @angle:c3-cx-h1 harmonic 45.87 115.42   # SOURCE4 89 1.1096
-    angle_coeff @angle:c3-cx-hc harmonic 46.12 114.16   # SOURCE4 85 1.1118
-    angle_coeff @angle:c3-cx-n3 harmonic 64.31 118.50   # SOURCE4 17 2.4897
-    angle_coeff @angle:c3-cx-os harmonic 66.57 115.50   # SOURCE4 161 1.3016
-    angle_coeff @angle:ca-cx-cx harmonic 61.86 122.18   # SOURCE4 65 1.6898
-    angle_coeff @angle:ca-cx-h1 harmonic 46.81 114.57   # SOURCE4 7 0.6498
-    angle_coeff @angle:ca-cx-hc harmonic 47.05 113.41   # SOURCE4 18 0.7843
-    angle_coeff @angle:ca-cx-oh harmonic 69.25 112.93   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-cx-os harmonic 66.42 118.50   # SOURCE4 6 0.7514
-    angle_coeff @angle:c-cx-c3 harmonic 62.91 116.93   # SOURCE4 18 1.8253
-    angle_coeff @angle:cc-cx-cx harmonic 62.90 119.31   # CORR 39
-    angle_coeff @angle:cc-cx-hc harmonic 47.37 113.84   # SOURCE4 15 0.6682
-    angle_coeff @angle:c-cx-cx harmonic 62.96 117.96   # SOURCE4 147 1.8483
-    angle_coeff @angle:cd-cx-cx harmonic 62.90 119.31   # CORR 39
-    angle_coeff @angle:c-cx-h1 harmonic 46.27 117.25   # SOURCE4 24 0.7935
-    angle_coeff @angle:c-cx-hc harmonic 46.42 116.53   # SOURCE4 36 1.2830
-    angle_coeff @angle:cl-cx-cl harmonic 54.42 114.20   # SOURCE2 1 0.0000
-    angle_coeff @angle:cl-cx-cx harmonic 56.53 120.10   # SOURCE4 15 0.5917
-    angle_coeff @angle:cl-cx-h1 harmonic 40.37 111.43   # SOURCE3 1 0.0000
-    angle_coeff @angle:cl-cx-hc harmonic 39.60 115.80   # SOURCE2 1 0.0000
-    angle_coeff @angle:c-cx-os harmonic 67.25 115.59   # SOURCE4 36 0.8227
-    angle_coeff @angle:cu-cx-cu harmonic 91.53 54.60   # SOURCE2 1 0.0000
-    angle_coeff @angle:cu-cx-cx harmonic 88.72 58.50   # SOURCE4 7 0.1333
-    angle_coeff @angle:cu-cx-hc harmonic 45.49 118.09   # SOURCE4 7 1.0126
-    angle_coeff @angle:cx-cx-cx harmonic 87.90 60.00   # SOURCE4 681 0.6259
-    angle_coeff @angle:cx-cx-cy harmonic 67.54 100.53   # SOURCE3 4 0.0000
-    angle_coeff @angle:cx-cx-f harmonic 64.53 117.93   # SOURCE4 7 1.1613
-    angle_coeff @angle:cx-cx-h1 harmonic 45.45 119.66   # SOURCE3 12 0.4529
-    angle_coeff @angle:cx-cx-hc harmonic 45.79 117.92   # SOURCE3 92 1.1927
-    angle_coeff @angle:cx-cx-hx harmonic 45.47 119.62   # SOURCE4 9 0.1118
-    angle_coeff @angle:cx-cx-n3 harmonic 91.17 59.59   # SOURCE4 154 0.3104
-    angle_coeff @angle:cx-cx-na harmonic 62.94 125.85   # SOURCE4 16 2.0385
-    angle_coeff @angle:cx-cx-nh harmonic 92.03 59.15   # SOURCE4 116 0.6758
-    angle_coeff @angle:cx-cx-os harmonic 93.61 59.07   # SOURCE4 306 0.5253
-    angle_coeff @angle:cy-cx-hc harmonic 43.98 125.43   # SOURCE3 2 0.0000
-    angle_coeff @angle:f-cx-f harmonic 70.61 106.90   # SOURCE2 2 1.4000
-    angle_coeff @angle:f-cx-h1 harmonic 50.35 111.68   # SOURCE3 1 0.0000
-    angle_coeff @angle:f-cx-hc harmonic 50.22 112.30   # SOURCE2 1 0.0000
-    angle_coeff @angle:h1-cx-h1 harmonic 38.38 115.45   # SOURCE4 230 0.3302
-    angle_coeff @angle:h1-cx-n3 harmonic 47.97 116.43   # SOURCE4 173 1.4531
-    angle_coeff @angle:h1-cx-n harmonic 49.06 115.42   # SOURCE4 12 1.0443
-    angle_coeff @angle:h1-cx-na harmonic 49.96 108.67   # SOURCE4 8 1.6134
-    angle_coeff @angle:h1-cx-nh harmonic 48.50 116.32   # SOURCE4 151 1.0310
-    angle_coeff @angle:h1-cx-os harmonic 50.01 115.17   # SOURCE3 8 0.0226
-    angle_coeff @angle:h2-cx-h2 harmonic 37.87 119.43   # SOURCE3 1 0.0000
-    angle_coeff @angle:h2-cx-n2 harmonic 47.55 117.18   # SOURCE3 4 0.0000
-    angle_coeff @angle:hc-cx-hc harmonic 38.58 114.47   # SOURCE3 19 0.3295
-    angle_coeff @angle:hc-cx-os harmonic 50.25 114.10   # SOURCE2 1 0.0000
-    angle_coeff @angle:hx-cx-n4 harmonic 49.89 114.47   # SOURCE4 8 0.1059
-    angle_coeff @angle:n2-cx-n2 harmonic 102.06 50.16   # SOURCE3 1 0.0000
-    angle_coeff @angle:n-cx-oh harmonic 70.16 119.75   # SOURCE3 2 0.0000
-    angle_coeff @angle:n-cx-os harmonic 92.71 65.98   # SOURCE3 1 0.0000
-    angle_coeff @angle:oh-cx-oh harmonic 76.67 107.85   # SOURCE3 1 0.0000
-    angle_coeff @angle:oh-cx-os harmonic 71.64 118.12   # SOURCE3 4 1.3581
-    angle_coeff @angle:os-cx-os harmonic 70.90 115.84   # SOURCE4 7 2.0760
-    angle_coeff @angle:c2-cy-cy harmonic 66.57 100.40   # SOURCE2 1 0.0000
-    angle_coeff @angle:c3-cy-c3 harmonic 63.19 111.58   # SOURCE4 15 1.0060
-    angle_coeff @angle:c3-cy-cy harmonic 60.76 118.70   # SOURCE4 293 1.8510
-    angle_coeff @angle:c3-cy-h1 harmonic 46.16 111.77   # SOURCE4 119 0.4412
-    angle_coeff @angle:c3-cy-hc harmonic 46.21 111.55   # SOURCE3 5 0.6276
-    angle_coeff @angle:c3-cy-n3 harmonic 65.28 112.92   # SOURCE3 2 0.0000
-    angle_coeff @angle:c3-cy-n harmonic 68.32 104.05   # SOURCE4 122 0.5745
-    angle_coeff @angle:c3-cy-os harmonic 66.99 111.96   # SOURCE4 11 1.0668
-    angle_coeff @angle:c-cy-c3 harmonic 61.78 116.72   # SOURCE4 129 0.5236
-    angle_coeff @angle:cc-cy-cy harmonic 60.58 121.17   # CORR 19
-    angle_coeff @angle:c-cy-cy harmonic 71.81 84.99   # SOURCE4 263 0.6952
-    angle_coeff @angle:cd-cy-cy harmonic 60.58 121.17   # CORR 19
-    angle_coeff @angle:ce-cy-h2 harmonic 45.50 117.25   # SOURCE4 17 0.5351
-    angle_coeff @angle:ce-cy-n harmonic 74.69 88.02   # SOURCE4 14 0.1416
-    angle_coeff @angle:ce-cy-ss harmonic 58.47 121.33   # SOURCE4 13 0.1599
-    angle_coeff @angle:c-cy-h1 harmonic 45.89 113.10   # SOURCE4 71 0.7655
-    angle_coeff @angle:c-cy-hc harmonic 45.75 113.85   # SOURCE3 8 0.2067
-    angle_coeff @angle:cl-cy-cy harmonic 57.58 112.00   # SOURCE3 2 0.0000
-    angle_coeff @angle:cl-cy-h1 harmonic 40.98 106.59   # SOURCE3 1 0.0000
-    angle_coeff @angle:cl-cy-hc harmonic 39.62 114.00   # SOURCE2 1 0.0000
-    angle_coeff @angle:c-cy-n harmonic 64.32 117.39   # SOURCE4 70 1.0742
-    angle_coeff @angle:c-cy-os harmonic 66.27 114.42   # SOURCE4 6 1.2052
-    angle_coeff @angle:cv-cy-cy harmonic 71.46 86.67   # SOURCE4 6 1.1600
-    angle_coeff @angle:cv-cy-hc harmonic 46.06 114.47   # SOURCE4 7 0.4307
-    angle_coeff @angle:cx-cy-cy harmonic 66.08 101.23   # SOURCE3 4 0.0000
-    angle_coeff @angle:cx-cy-hc harmonic 45.25 118.30   # SOURCE2 3 5.7799
-    angle_coeff @angle:cy-cy-cy harmonic 70.16 87.61   # SOURCE3 32 1.5407
-    angle_coeff @angle:cy-cy-f harmonic 64.55 112.87   # SOURCE4 13 1.6772
-    angle_coeff @angle:cy-cy-h1 harmonic 44.87 114.84   # SOURCE3 20 2.5651
-    angle_coeff @angle:cy-cy-h2 harmonic 44.51 116.77   # SOURCE4 83 0.8683
-    angle_coeff @angle:cy-cy-hc harmonic 44.82 115.14   # SOURCE3 114 0.8364
-    angle_coeff @angle:cy-cy-n3 harmonic 73.47 87.58   # SOURCE3 4 0.6135
-    angle_coeff @angle:cy-cy-n harmonic 65.22 112.13   # SOURCE3 31 2.0700
-    angle_coeff @angle:cy-cy-na harmonic 63.12 119.70   # SOURCE4 9 0.3333
-    angle_coeff @angle:cy-cy-oh harmonic 66.00 114.19   # SOURCE3 4 0.0000
-    angle_coeff @angle:cy-cy-os harmonic 66.41 111.77   # SOURCE4 18 2.1334
-    angle_coeff @angle:cy-cy-s6 harmonic 58.93 117.46   # SOURCE4 7 1.2423
-    angle_coeff @angle:cy-cy-ss harmonic 58.83 118.18   # SOURCE4 55 0.9860
-    angle_coeff @angle:h1-cy-h1 harmonic 39.01 109.72   # SOURCE3 6 0.8087
-    angle_coeff @angle:h1-cy-n3 harmonic 48.21 113.36   # SOURCE3 6 1.4509
-    angle_coeff @angle:h1-cy-n harmonic 49.10 111.18   # SOURCE4 141 0.5848
-    angle_coeff @angle:h1-cy-oh harmonic 50.89 111.49   # SOURCE3 2 0.0000
-    angle_coeff @angle:h1-cy-os harmonic 50.53 110.94   # SOURCE3 8 0.6522
-    angle_coeff @angle:h1-cy-s6 harmonic 41.05 112.57   # SOURCE4 5 1.2943
-    angle_coeff @angle:h2-cy-n harmonic 48.42 114.44   # SOURCE4 88 0.7114
-    angle_coeff @angle:h2-cy-os harmonic 50.97 109.19   # SOURCE4 6 0.4162
-    angle_coeff @angle:h2-cy-s6 harmonic 42.11 106.85   # SOURCE4 6 0.3975
-    angle_coeff @angle:h2-cy-ss harmonic 41.64 109.73   # SOURCE4 92 0.7424
-    angle_coeff @angle:hc-cy-hc harmonic 39.24 109.04   # SOURCE3 28 0.5962
-    angle_coeff @angle:n-cy-os harmonic 71.62 107.50   # SOURCE4 9 2.3773
-    angle_coeff @angle:n-cy-s6 harmonic 65.24 103.45   # SOURCE4 6 0.7197
-    angle_coeff @angle:n-cy-ss harmonic 64.81 105.12   # SOURCE4 69 0.3987
-    angle_coeff @angle:nh-cz-nh harmonic 72.97 120.17   # SOURCE4 26 0.3964
-    angle_coeff @angle:br-n1-c1 harmonic 51.10 180.00   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-c1 harmonic 64.91 179.92   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-c2 harmonic 60.25 177.73   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-c3 harmonic 54.83 180.00   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-ca harmonic 56.97 179.99   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-cl harmonic 50.10 179.95   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-f harmonic 55.86 179.96   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-hn harmonic 45.62 179.98   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-i harmonic 46.23 179.95   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-n1 harmonic 66.89 180.00   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-n2 harmonic 65.70 171.56   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-n3 harmonic 60.69 175.59   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-n4 harmonic 59.68 179.69   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-na harmonic 59.95 180.00   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-nh harmonic 60.88 176.35   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-o harmonic 62.62 179.95   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-oh harmonic 62.88 174.31   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-os harmonic 62.15 176.61   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-p2 harmonic 68.11 172.83   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-p3 harmonic 68.68 173.51   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-p4 harmonic 67.87 173.64   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-p5 harmonic 71.49 177.28   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-s2 harmonic 60.33 178.11   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-s4 harmonic 55.20 169.60   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-s harmonic 53.31 179.99   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-s6 harmonic 61.81 175.92   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-sh harmonic 55.72 174.25   # HF/6-31G* 1
-    angle_coeff @angle:c1-n1-ss harmonic 55.44 176.06   # HF/6-31G* 1
-    angle_coeff @angle:c2-n1-n1 harmonic 61.58 180.00   # HF/6-31G* 1
-    angle_coeff @angle:c2-n1-o harmonic 73.09 116.94   # SOURCE3 2 0.0060
-    angle_coeff @angle:c2-n1-s harmonic 64.71 118.00   # SOURCE3 2 0.0121
-    angle_coeff @angle:c3-n1-n1 harmonic 56.30 180.00   # HF/6-31G* 1
-    angle_coeff @angle:ca-n1-n1 harmonic 58.54 180.00   # HF/6-31G* 1
-    angle_coeff @angle:ce-n1-o harmonic 71.28 122.40   # CORR 2
-    angle_coeff @angle:ce-n1-s harmonic 64.84 117.34   # CORR 2
-    angle_coeff @angle:cf-n1-o harmonic 71.28 122.40   # CORR 2
-    angle_coeff @angle:cf-n1-s harmonic 64.84 117.34   # CORR 2
-    angle_coeff @angle:cl-n1-n1 harmonic 51.37 179.94   # HF/6-31G* 1
-    angle_coeff @angle:f-n1-n1 harmonic 57.39 179.93   # HF/6-31G* 1
-    angle_coeff @angle:hn-n1-n1 harmonic 47.14 179.91   # HF/6-31G* 1
-    angle_coeff @angle:i-n1-n1 harmonic 47.26 179.94   # HF/6-31G* 1
-    angle_coeff @angle:n1-n1-n1 harmonic 68.97 179.97   # HF/6-31G* 1
-    angle_coeff @angle:n1-n1-n2 harmonic 67.65 171.57   # HF/6-31G* 1
-    angle_coeff @angle:n1-n1-n3 harmonic 62.49 175.09   # HF/6-31G* 1
-    angle_coeff @angle:n1-n1-n4 harmonic 61.31 179.91   # HF/6-31G* 1
-    angle_coeff @angle:n1-n1-na harmonic 61.63 179.97   # HF/6-31G* 1
-    angle_coeff @angle:n1-n1-nh harmonic 62.66 176.00   # HF/6-31G* 1
-    angle_coeff @angle:n1-n1-o harmonic 64.43 179.94   # HF/6-31G* 1
-    angle_coeff @angle:n1-n1-oh harmonic 64.78 173.77   # HF/6-31G* 1
-    angle_coeff @angle:n1-n1-os harmonic 64.01 176.12   # HF/6-31G* 1
-    angle_coeff @angle:n1-n1-p2 harmonic 69.42 174.71   # HF/6-31G* 1
-    angle_coeff @angle:n1-n1-p3 harmonic 70.24 174.27   # HF/6-31G* 1
-    angle_coeff @angle:n1-n1-s harmonic 54.64 180.00   # SOURCE3 1 0.0000
-    angle_coeff @angle:n1-n1-sh harmonic 57.01 175.07   # HF/6-31G* 1
-    angle_coeff @angle:n1-n1-ss harmonic 56.92 175.61   # HF/6-31G* 1
-    angle_coeff @angle:o-n1-p2 harmonic 84.67 116.05   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-n1-s harmonic 80.34 119.93   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-n2-br harmonic 63.89 106.60   # SOURCE3 1
-    angle_coeff @angle:br-n2-c2 harmonic 59.13 112.40   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-n2-n2 harmonic 61.08 110.42   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-n2-o harmonic 60.10 114.47   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-n2-p2 harmonic 80.05 111.03   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-n2-s harmonic 62.40 115.78   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-n2-c1 harmonic 74.41 121.10   # SOURCE3 1
-    angle_coeff @angle:c1-n2-c3 harmonic 58.67 151.88   # SOURCE3 4 15.8282
-    angle_coeff @angle:c1-n2-cl harmonic 55.36 118.80   # SOURCE2 1 0.0000
-    angle_coeff @angle:c1-n2-hn harmonic 51.47 126.50   # SOURCE2 3 7.6267
-    angle_coeff @angle:c1-n2-n2 harmonic 76.75 113.40   # SOURCE3 1
-    angle_coeff @angle:c1-n2-o harmonic 79.20 113.59   # SOURCE3 1
-    angle_coeff @angle:c1-n2-p2 harmonic 84.76 119.57   # SOURCE3 1
-    angle_coeff @angle:c1-n2-s harmonic 69.80 117.67   # SOURCE3 1
-    angle_coeff @angle:c2-n2-c2 harmonic 70.76 118.18   # SOURCE3 1
-    angle_coeff @angle:c2-n2-c3 harmonic 66.13 115.30   # SOURCE3 8 4.2940
-    angle_coeff @angle:c2-n2-ca harmonic 69.83 119.94   # SOURCE3 1
-    angle_coeff @angle:c2-n2-cl harmonic 56.69 112.64   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-n2-f harmonic 68.30 108.14   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-n2-hn harmonic 52.63 110.33   # SOURCE3 9 0.6498
-    angle_coeff @angle:c2-n2-i harmonic 51.86 114.74   # SOURCE3 2 0.0139
-    angle_coeff @angle:c2-n2-n1 harmonic 75.45 115.09   # HF/6-31G* 1
-    angle_coeff @angle:c2-n2-n2 harmonic 77.94 103.59   # SOURCE3 2 0.0000
-    angle_coeff @angle:c2-n2-n3 harmonic 71.34 118.14   # SOURCE3 1
-    angle_coeff @angle:c2-n2-n4 harmonic 62.39 112.22   # SOURCE3 3 0.0406
-    angle_coeff @angle:c2-n2-n harmonic 70.16 117.98   # SOURCE4 11 0.9019
-    angle_coeff @angle:c2-n2-na harmonic 70.35 117.58   # SOURCE3 8 1.6671
-    angle_coeff @angle:c2-n2-nh harmonic 70.71 117.61   # SOURCE3 6 3.2642
-    angle_coeff @angle:c2-n2-no harmonic 64.22 111.54   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-n2-o harmonic 75.47 116.94   # SOURCE3 1
-    angle_coeff @angle:c2-n2-oh harmonic 72.08 110.89   # SOURCE4 22 1.2709
-    angle_coeff @angle:c2-n2-os harmonic 71.83 110.51   # SOURCE4 13 0.7888
-    angle_coeff @angle:c2-n2-p2 harmonic 85.03 116.00   # SOURCE3 1
-    angle_coeff @angle:c2-n2-p3 harmonic 77.54 119.30   # SOURCE3 3 2.8489
-    angle_coeff @angle:c2-n2-p4 harmonic 79.28 118.77   # SOURCE3 1
-    angle_coeff @angle:c2-n2-s4 harmonic 68.12 112.29   # SOURCE3 1
-    angle_coeff @angle:c2-n2-s6 harmonic 68.85 116.24   # SOURCE3 1
-    angle_coeff @angle:c2-n2-s harmonic 68.67 118.00   # SOURCE3 1
-    angle_coeff @angle:c2-n2-sh harmonic 63.09 115.48   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-n2-ss harmonic 64.97 118.04   # SOURCE3 4 2.2804
-    angle_coeff @angle:c3-n2-c3 harmonic 63.76 110.70   # SOURCE3 1
-    angle_coeff @angle:c3-n2-ca harmonic 65.97 114.95   # SOURCE4 5 0.9744
-    angle_coeff @angle:c3-n2-ce harmonic 65.37 118.53   # CORR 123
-    angle_coeff @angle:c3-n2-cf harmonic 65.37 118.53   # CORR 123
-    angle_coeff @angle:c3-n2-hn harmonic 45.18 118.40   # SOURCE3 1
-    angle_coeff @angle:c3-n2-n1 harmonic 68.64 116.20   # SOURCE4 12 0.5407
-    angle_coeff @angle:c3-n2-n2 harmonic 69.29 111.18   # SOURCE3 7 0.4349
-    angle_coeff @angle:c3-n2-nh harmonic 68.08 109.99   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-n2-o harmonic 70.29 112.40   # SOURCE2 1 0.0000
-    angle_coeff @angle:c3-n2-p2 harmonic 82.11 114.21   # SOURCE3 2 2.2772
-    angle_coeff @angle:c3-n2-s6 harmonic 66.28 113.84   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-n2-s harmonic 65.70 116.72   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-n2-ca harmonic 71.79 112.20   # SOURCE3 1
-    angle_coeff @angle:ca-n2-hn harmonic 50.01 120.00   # SOURCE3 1
-    angle_coeff @angle:ca-n2-n2 harmonic 74.00 113.53   # SOURCE3 1
-    angle_coeff @angle:ca-n2-o harmonic 75.26 116.00   # SOURCE2 1 0.0000
-    angle_coeff @angle:ca-n2-p2 harmonic 84.03 118.11   # SOURCE3 1
-    angle_coeff @angle:ca-n2-s harmonic 67.84 120.11   # SOURCE3 1
-    angle_coeff @angle:c-n2-c2 harmonic 66.22 120.97   # SOURCE3 1
-    angle_coeff @angle:c-n2-c harmonic 62.71 123.80   # SOURCE3 1
-    angle_coeff @angle:c-n2-ca harmonic 66.05 120.50   # SOURCE3 1
-    angle_coeff @angle:cc-n2-cl harmonic 55.90 115.79   # CORR 2
-    angle_coeff @angle:cc-n2-hn harmonic 52.42 110.72   # CORR 20
-    angle_coeff @angle:cc-n2-na harmonic 73.01 108.92   # SOURCE4 9 1.6245
-    angle_coeff @angle:cc-n2-nh harmonic 70.37 118.47   # SOURCE4 6 1.7995
-    angle_coeff @angle:cd-n2-cl harmonic 55.90 115.79   # CORR 2
-    angle_coeff @angle:cd-n2-hn harmonic 52.42 110.72   # CORR 20
-    angle_coeff @angle:ce-n2-hn harmonic 52.74 111.05   # CORR 69
-    angle_coeff @angle:ce-n2-n harmonic 70.35 118.04   # CORR 101
-    angle_coeff @angle:ce-n2-nh harmonic 70.64 118.57   # CORR 54
-    angle_coeff @angle:ce-n2-o harmonic 77.37 112.16   # SOURCE3 1
-    angle_coeff @angle:ce-n2-oh harmonic 71.48 113.38   # CORR 37
-    angle_coeff @angle:ce-n2-os harmonic 71.23 112.97   # CORR 40
-    angle_coeff @angle:ce-n2-s harmonic 69.30 116.28   # SOURCE3 1
-    angle_coeff @angle:cf-n2-hn harmonic 52.74 111.05   # CORR 69
-    angle_coeff @angle:cf-n2-n harmonic 70.35 118.04   # CORR 101
-    angle_coeff @angle:cf-n2-nh harmonic 70.64 118.57   # CORR 54
-    angle_coeff @angle:cf-n2-o harmonic 77.37 112.16   # SOURCE3 1 same_as_ce-n2-o
-    angle_coeff @angle:cf-n2-oh harmonic 71.48 113.38   # CORR 37
-    angle_coeff @angle:cf-n2-os harmonic 71.23 112.97   # CORR 40
-    angle_coeff @angle:cf-n2-s harmonic 69.30 116.28   # SOURCE3 1 same_as_ce-n2-s
-    angle_coeff @angle:cl-n2-n1 harmonic 59.29 108.70   # SOURCE2 1 0.0000
-    angle_coeff @angle:cl-n2-n2 harmonic 58.70 110.47   # SOURCE3 1 0.0000
-    angle_coeff @angle:cl-n2-o harmonic 58.23 114.03   # SOURCE3 1
-    angle_coeff @angle:cl-n2-p2 harmonic 73.98 112.98   # SOURCE3 1 0.0000
-    angle_coeff @angle:cl-n2-s harmonic 58.50 115.77   # SOURCE3 1 0.0000
-    angle_coeff @angle:cx-n2-n2 harmonic 90.46 64.92   # SOURCE3 2 0.0000
-    angle_coeff @angle:f-n2-n2 harmonic 68.29 114.60   # SOURCE2 1 0.0000
-    angle_coeff @angle:f-n2-o harmonic 71.17 110.10   # SOURCE2 1 0.0000
-    angle_coeff @angle:f-n2-p2 harmonic 84.30 107.10   # SOURCE3 1 0.0000
-    angle_coeff @angle:f-n2-s harmonic 67.14 110.73   # SOURCE3 1 0.0000
-    angle_coeff @angle:hn-n2-hn harmonic 38.61 120.00   # SOURCE3 1
-    angle_coeff @angle:hn-n2-n1 harmonic 55.33 114.10   # SOURCE2 1 0.0000
-    angle_coeff @angle:hn-n2-n2 harmonic 55.84 105.01   # SOURCE3 19 1.5183
-    angle_coeff @angle:hn-n2-ne harmonic 54.69 108.56   # SOURCE3 29 5.5708
-    angle_coeff @angle:hn-n2-nf harmonic 54.69 108.56   # SOURCE3 29 same_as_hn-n2-ne
-    angle_coeff @angle:hn-n2-o harmonic 57.61 107.37   # SOURCE3 1 0.0000
-    angle_coeff @angle:hn-n2-p2 harmonic 58.61 112.09   # SOURCE3 18 4.0663
-    angle_coeff @angle:hn-n2-p4 harmonic 54.50 111.33   # SOURCE3 1 0.0000
-    angle_coeff @angle:hn-n2-p5 harmonic 56.32 122.34   # SOURCE3 1 0.0000
-    angle_coeff @angle:hn-n2-pe harmonic 61.28 111.41   # SOURCE3 20 4.9895
-    angle_coeff @angle:hn-n2-pf harmonic 61.28 111.41   # SOURCE3 20 same_as_hn-n2-pe
-    angle_coeff @angle:hn-n2-s2 harmonic 48.34 115.80   # SOURCE2 1 0.0000
-    angle_coeff @angle:hn-n2-s4 harmonic 46.34 111.21   # SOURCE3 1 0.0000
-    angle_coeff @angle:hn-n2-s harmonic 49.11 108.17   # SOURCE3 1 0.0000
-    angle_coeff @angle:hn-n2-s6 harmonic 47.82 112.59   # SOURCE3 2 0.0000
-    angle_coeff @angle:i-n2-n2 harmonic 53.71 111.79   # SOURCE3 1 0.0000
-    angle_coeff @angle:i-n2-o harmonic 52.33 116.82   # SOURCE3 1 0.0000
-    angle_coeff @angle:i-n2-p2 harmonic 72.31 113.26   # SOURCE3 1 0.0000
-    angle_coeff @angle:i-n2-s harmonic 56.35 116.85   # SOURCE3 1 0.0000
-    angle_coeff @angle:n1-n2-n1 harmonic 80.82 112.00   # HF/6-31G* 1
-    angle_coeff @angle:n2-n2-n1 harmonic 62.28 180.00   # dac_for_azides 0
-    angle_coeff @angle:n2-n2-n2 harmonic 78.20 109.49   # SOURCE3 2 0.0000
-    angle_coeff @angle:n2-n2-n3 harmonic 76.59 108.88   # SOURCE3 1
-    angle_coeff @angle:n2-n2-n4 harmonic 65.78 106.45   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-n2-na harmonic 74.18 112.23   # SOURCE3 1
-    angle_coeff @angle:n2-n2-nh harmonic 74.76 111.70   # SOURCE3 5 0.3475
-    angle_coeff @angle:n2-n2-no harmonic 67.68 105.97   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-n2-o harmonic 80.17 110.43   # SOURCE3 1
-    angle_coeff @angle:n2-n2-oh harmonic 74.02 111.51   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-n2-os harmonic 74.69 108.38   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-n2-p2 harmonic 90.07 109.15   # SOURCE3 1
-    angle_coeff @angle:n2-n2-p3 harmonic 81.73 113.05   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-n2-p4 harmonic 81.37 118.77   # SOURCE3 1
-    angle_coeff @angle:n2-n2-p5 harmonic 89.80 110.46   # SOURCE3 1
-    angle_coeff @angle:n2-n2-s4 harmonic 71.60 107.30   # SOURCE3 1
-    angle_coeff @angle:n2-n2-s6 harmonic 72.35 111.25   # SOURCE3 1
-    angle_coeff @angle:n2-n2-s harmonic 71.24 115.91   # SOURCE3 1
-    angle_coeff @angle:n2-n2-sh harmonic 66.00 111.10   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-n2-ss harmonic 68.46 112.14   # SOURCE3 1 0.0000
-    angle_coeff @angle:n3-n2-n3 harmonic 72.95 115.07   # SOURCE3 1
-    angle_coeff @angle:n3-n2-o harmonic 76.86 114.00   # SOURCE2 1 0.0000
-    angle_coeff @angle:n3-n2-p2 harmonic 86.69 115.34   # SOURCE3 1
-    angle_coeff @angle:n3-n2-s harmonic 69.96 117.13   # SOURCE3 1
-    angle_coeff @angle:n4-n2-n4 harmonic 59.97 106.70   # SOURCE3 1
-    angle_coeff @angle:n4-n2-o harmonic 64.86 112.20   # SOURCE3 1 0.0000
-    angle_coeff @angle:n4-n2-p2 harmonic 79.54 113.07   # SOURCE3 1 0.0000
-    angle_coeff @angle:n4-n2-s harmonic 62.44 118.50   # SOURCE3 1 0.0000
-    angle_coeff @angle:na-n2-na harmonic 73.47 107.00   # SOURCE3 1
-    angle_coeff @angle:na-n2-o harmonic 75.74 113.09   # SOURCE3 1 0.0000
-    angle_coeff @angle:na-n2-p2 harmonic 84.58 119.16   # SOURCE3 1 0.0000
-    angle_coeff @angle:na-n2-s harmonic 68.94 118.26   # SOURCE3 1 0.0000
-    angle_coeff @angle:ne-n2-nh harmonic 74.13 113.09   # CORR 12
-    angle_coeff @angle:ne-n2-o harmonic 79.97 110.31   # SOURCE3 1
-    angle_coeff @angle:ne-n2-s harmonic 71.04 116.22   # SOURCE3 1
-    angle_coeff @angle:nf-n2-nh harmonic 74.13 113.09   # CORR 12
-    angle_coeff @angle:nf-n2-o harmonic 79.97 110.31   # SOURCE3 1 same_as_ne-n2-o
-    angle_coeff @angle:nf-n2-s harmonic 71.04 116.22   # SOURCE3 1 same_as_ne-n2-s
-    angle_coeff @angle:nh-n2-nh harmonic 69.67 121.20   # SOURCE3 1
-    angle_coeff @angle:nh-n2-o harmonic 76.02 113.60   # SOURCE4 13 1.0945
-    angle_coeff @angle:nh-n2-p2 harmonic 84.93 118.83   # SOURCE3 2 0.1024
-    angle_coeff @angle:nh-n2-s harmonic 69.56 116.90   # SOURCE3 2 0.2276
-    angle_coeff @angle:n-n2-n2 harmonic 75.48 108.18   # SOURCE4 8 0.3496
-    angle_coeff @angle:n-n2-o harmonic 74.99 115.10   # SOURCE4 31 0.2796
-    angle_coeff @angle:no-n2-no harmonic 62.81 103.70   # SOURCE3 1
-    angle_coeff @angle:no-n2-o harmonic 70.40 100.76   # SOURCE3 1 0.0000
-    angle_coeff @angle:no-n2-p2 harmonic 81.32 111.95   # SOURCE3 1 0.0000
-    angle_coeff @angle:n-n2-p2 harmonic 85.20 117.30   # SOURCE3 1 0.0000
-    angle_coeff @angle:n-n2-s harmonic 69.64 115.74   # SOURCE3 1 0.0000
-    angle_coeff @angle:oh-n2-oh harmonic 74.84 101.70   # SOURCE3 1
-    angle_coeff @angle:oh-n2-p2 harmonic 86.05 115.11   # SOURCE3 1 0.0000
-    angle_coeff @angle:oh-n2-s harmonic 69.52 116.08   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-n2-o harmonic 81.02 115.37   # SOURCE3 1
-    angle_coeff @angle:o-n2-oh harmonic 75.56 112.15   # SOURCE2 2 1.4500
-    angle_coeff @angle:o-n2-os harmonic 75.73 110.35   # SOURCE3 2 0.0042
-    angle_coeff @angle:o-n2-p2 harmonic 88.65 116.08   # SOURCE3 1
-    angle_coeff @angle:o-n2-p3 harmonic 82.37 113.43   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-n2-p4 harmonic 85.23 110.61   # SOURCE3 1
-    angle_coeff @angle:o-n2-p5 harmonic 91.73 109.11   # SOURCE3 1
-    angle_coeff @angle:o-n2-pe harmonic 85.18 134.56   # SOURCE3 1
-    angle_coeff @angle:o-n2-pf harmonic 85.18 134.56   # SOURCE3 1 same_as_o-n2-pe
-    angle_coeff @angle:o-n2-s4 harmonic 72.12 108.91   # SOURCE3 1
-    angle_coeff @angle:o-n2-s6 harmonic 73.56 111.34   # SOURCE3 1
-    angle_coeff @angle:o-n2-s harmonic 72.09 117.18   # SOURCE3 1
-    angle_coeff @angle:o-n2-sh harmonic 65.55 114.98   # SOURCE3 1 0.0000
-    angle_coeff @angle:os-n2-os harmonic 71.25 110.29   # SOURCE3 1
-    angle_coeff @angle:os-n2-p2 harmonic 87.70 110.20   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-n2-ss harmonic 68.39 115.34   # SOURCE3 1 0.0000
-    angle_coeff @angle:os-n2-s harmonic 70.47 112.23   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-n2-p2 harmonic 107.12 116.80   # SOURCE3 1
-    angle_coeff @angle:p2-n2-p3 harmonic 98.43 124.48   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-n2-p4 harmonic 98.27 128.37   # SOURCE3 1
-    angle_coeff @angle:p2-n2-p5 harmonic 104.38 123.47   # SOURCE3 1
-    angle_coeff @angle:p2-n2-s4 harmonic 86.26 112.10   # SOURCE3 1
-    angle_coeff @angle:p2-n2-s6 harmonic 86.44 115.70   # SOURCE3 1
-    angle_coeff @angle:p2-n2-s harmonic 85.91 117.84   # SOURCE3 1
-    angle_coeff @angle:p2-n2-sh harmonic 80.45 118.45   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-n2-ss harmonic 82.01 120.43   # SOURCE3 1 0.0000
-    angle_coeff @angle:p3-n2-p3 harmonic 96.00 120.40   # SOURCE3 1
-    angle_coeff @angle:p3-n2-s harmonic 80.08 120.86   # SOURCE3 1 0.0000
-    angle_coeff @angle:p4-n2-s harmonic 77.83 131.84   # SOURCE3 1
-    angle_coeff @angle:p5-n2-p5 harmonic 105.81 120.60   # SOURCE3 1
-    angle_coeff @angle:p5-n2-s harmonic 85.34 119.89   # SOURCE3 1
-    angle_coeff @angle:pe-n2-s harmonic 88.59 115.73   # SOURCE3 1
-    angle_coeff @angle:pf-n2-s harmonic 88.59 115.73   # SOURCE3 1 same_as_pe-n2-s
-    angle_coeff @angle:s4-n2-s4 harmonic 66.00 119.18   # SOURCE3 1
-    angle_coeff @angle:s4-n2-s6 harmonic 67.18 119.18   # SOURCE3 1
-    angle_coeff @angle:s6-n2-s6 harmonic 68.49 119.18   # SOURCE3 1
-    angle_coeff @angle:sh-n2-sh harmonic 59.95 123.93   # SOURCE3 1
-    angle_coeff @angle:sh-n2-ss harmonic 61.33 123.93   # SOURCE3 1
-    angle_coeff @angle:s-n2-s harmonic 68.47 120.88   # SOURCE3 1
-    angle_coeff @angle:s-n2-s4 harmonic 69.20 113.00   # SOURCE3 1
-    angle_coeff @angle:s-n2-s6 harmonic 68.60 119.61   # SOURCE3 1
-    angle_coeff @angle:s-n2-sh harmonic 63.58 122.05   # SOURCE3 1 0.0000
-    angle_coeff @angle:s-n2-ss harmonic 66.58 118.19   # SOURCE3 1 0.0000
-    angle_coeff @angle:ss-n2-ss harmonic 62.92 123.93   # SOURCE3 1
-    angle_coeff @angle:br-n3-br harmonic 66.54 107.15   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-n3-c3 harmonic 62.70 106.93   # SOURCE3 2 0.0000
-    angle_coeff @angle:c1-n3-c1 harmonic 64.09 123.34   # SOURCE3 1
-    angle_coeff @angle:c1-n3-f harmonic 68.22 104.70   # SOURCE2 1 0.0000
-    angle_coeff @angle:c1-n3-hn harmonic 47.74 118.31   # SOURCE3 1
-    angle_coeff @angle:c1-n3-o harmonic 70.01 116.63   # SOURCE3 1
-    angle_coeff @angle:c2-n3-c2 harmonic 66.22 124.68   # SOURCE3 1
-    angle_coeff @angle:c2-n3-hn harmonic 49.11 119.38   # SOURCE3 1
-    angle_coeff @angle:c3-n3-c3 harmonic 64.01 110.90   # SOURCE3 40 2.3048
-    angle_coeff @angle:c3-n3-cl harmonic 57.82 107.23   # SOURCE3 3 0.3673
-    angle_coeff @angle:c3-n3-cx harmonic 62.45 116.32   # SOURCE4 24 0.5119
-    angle_coeff @angle:c3-n3-cy harmonic 61.69 118.26   # SOURCE4 14 0.8788
-    angle_coeff @angle:c3-n3-f harmonic 66.81 103.13   # SOURCE3 2 0.0000
-    angle_coeff @angle:c3-n3-hn harmonic 47.13 109.92   # SOURCE3 120 2.2590
-    angle_coeff @angle:c3-n3-i harmonic 56.98 108.48   # SOURCE3 2 0.0000
-    angle_coeff @angle:c3-n3-n2 harmonic 66.23 118.75   # SOURCE2 2 2.6500
-    angle_coeff @angle:c3-n3-n3 harmonic 66.76 108.15   # SOURCE3 15 1.3999
-    angle_coeff @angle:c3-n3-n4 harmonic 67.18 109.65   # SOURCE3 3 0.1146
-    angle_coeff @angle:c3-n3-n harmonic 66.67 111.75   # SOURCE4 50 1.6777
-    angle_coeff @angle:c3-n3-nh harmonic 66.37 111.89   # SOURCE4 21 1.3006
-    angle_coeff @angle:c3-n3-no harmonic 66.02 111.27   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-n3-o harmonic 68.68 113.31   # SOURCE3 5 8.9081
-    angle_coeff @angle:c3-n3-oh harmonic 69.07 106.14   # SOURCE4 14 1.1040
-    angle_coeff @angle:c3-n3-os harmonic 68.48 104.95   # SOURCE4 9 0.9687
-    angle_coeff @angle:c3-n3-p3 harmonic 75.79 121.93   # SOURCE3 3 5.6009
-    angle_coeff @angle:c3-n3-p5 harmonic 78.53 119.81   # SOURCE4 58 1.8367
-    angle_coeff @angle:c3-n3-s4 harmonic 61.45 112.91   # SOURCE3 3 0.8983
-    angle_coeff @angle:c3-n3-s6 harmonic 63.67 116.57   # SOURCE4 73 1.8772
-    angle_coeff @angle:c3-n3-s harmonic 61.46 110.02   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-n3-sh harmonic 62.06 112.70   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-n3-ss harmonic 61.59 116.01   # SOURCE3 3 1.1944
-    angle_coeff @angle:c3-n3-sy harmonic 62.43 115.27   # SOURCE4 108 1.7647
-    angle_coeff @angle:cl-n3-cl harmonic 53.49 108.28   # SOURCE3 1 0.0000
-    angle_coeff @angle:cl-n3-hn harmonic 39.61 104.39   # SOURCE3 2 0.0000
-    angle_coeff @angle:cl-n3-n3 harmonic 59.29 107.65   # SOURCE3 1 0.0000
-    angle_coeff @angle:cx-n3-cx harmonic 86.39 60.71   # SOURCE4 57 0.2359
-    angle_coeff @angle:cx-n3-hn harmonic 47.15 109.57   # SOURCE4 26 0.7439
-    angle_coeff @angle:cx-n3-p5 harmonic 78.66 119.32   # SOURCE4 71 1.1948
-    angle_coeff @angle:cx-n3-py harmonic 76.73 121.75   # SOURCE4 10 1.0295
-    angle_coeff @angle:cy-n3-cy harmonic 70.04 90.87   # SOURCE4 10 0.5777
-    angle_coeff @angle:cy-n3-hn harmonic 46.25 112.12   # SOURCE4 9 1.9058
-    angle_coeff @angle:f-n3-f harmonic 67.71 102.22   # SOURCE2 4 0.7562
-    angle_coeff @angle:f-n3-hn harmonic 50.78 99.80   # SOURCE2 1 0.0000
-    angle_coeff @angle:hn-n3-hn harmonic 41.30 107.13   # SOURCE3 44 1.9687
-    angle_coeff @angle:hn-n3-i harmonic 35.43 109.98   # SOURCE3 2 0.0000
-    angle_coeff @angle:hn-n3-n1 harmonic 52.05 110.17   # HF/6-31G* 1
-    angle_coeff @angle:hn-n3-n2 harmonic 51.40 115.94   # SOURCE3 1
-    angle_coeff @angle:hn-n3-n3 harmonic 50.16 103.98   # SOURCE3 18 1.8593
-    angle_coeff @angle:hn-n3-n4 harmonic 50.87 106.40   # SOURCE3 5 0.5863
-    angle_coeff @angle:hn-n3-n harmonic 51.02 106.57   # SOURCE3 6 1.0767
-    angle_coeff @angle:hn-n3-na harmonic 50.32 107.89   # SOURCE3 1
-    angle_coeff @angle:hn-n3-nh harmonic 50.44 107.39   # SOURCE3 11 1.6294
-    angle_coeff @angle:hn-n3-no harmonic 50.25 104.78   # SOURCE3 3 1.1126
-    angle_coeff @angle:hn-n3-o harmonic 53.14 113.32   # SOURCE3 3 4.3945
-    angle_coeff @angle:hn-n3-oh harmonic 53.08 101.11   # SOURCE3 4 0.9921
-    angle_coeff @angle:hn-n3-os harmonic 51.67 100.92   # SOURCE3 6 0.7295
-    angle_coeff @angle:hn-n3-p2 harmonic 54.24 120.26   # SOURCE3 1
-    angle_coeff @angle:hn-n3-p3 harmonic 52.93 116.89   # SOURCE3 9 3.8816
-    angle_coeff @angle:hn-n3-p4 harmonic 54.97 113.05   # SOURCE3 2 0.0000
-    angle_coeff @angle:hn-n3-p5 harmonic 56.04 113.68   # SOURCE3 6 2.1781
-    angle_coeff @angle:hn-n3-s4 harmonic 42.47 108.93   # SOURCE3 7 1.7819
-    angle_coeff @angle:hn-n3-s harmonic 41.53 109.47   # SOURCE3 1
-    angle_coeff @angle:hn-n3-s6 harmonic 46.06 109.33   # SOURCE4 86 0.9610
-    angle_coeff @angle:hn-n3-sh harmonic 43.12 108.67   # SOURCE3 3 2.5025
-    angle_coeff @angle:hn-n3-ss harmonic 43.36 109.85   # SOURCE3 5 2.3215
-    angle_coeff @angle:hn-n3-sy harmonic 44.15 109.49   # SOURCE4 278 0.7897
-    angle_coeff @angle:i-n3-i harmonic 60.04 111.27   # SOURCE3 1 0.0000
-    angle_coeff @angle:n1-n3-n1 harmonic 72.40 113.21   # HF/6-31G* 1
-    angle_coeff @angle:n2-n3-n2 harmonic 71.82 118.73   # SOURCE3 1
-    angle_coeff @angle:n2-n3-o harmonic 74.13 114.91   # SOURCE3 1
-    angle_coeff @angle:n3-n3-n3 harmonic 69.57 105.71   # SOURCE3 3 0.3561
-    angle_coeff @angle:n4-n3-n4 harmonic 69.04 113.48   # SOURCE3 1 0.0000
-    angle_coeff @angle:n4-n3-nh harmonic 70.91 107.14   # SOURCE3 1
-    angle_coeff @angle:na-n3-na harmonic 69.21 112.00   # SOURCE3 1
-    angle_coeff @angle:nh-n3-nh harmonic 70.75 107.15   # SOURCE3 1 0.0000
-    angle_coeff @angle:n-n3-n harmonic 70.25 110.55   # SOURCE3 1 0.0000
-    angle_coeff @angle:no-n3-no harmonic 67.04 115.26   # SOURCE3 1 0.0000
-    angle_coeff @angle:oh-n3-oh harmonic 72.79 107.18   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-n3-o harmonic 71.89 126.14   # SOURCE3 1
-    angle_coeff @angle:o-n3-p2 harmonic 84.34 117.02   # SOURCE3 1
-    angle_coeff @angle:o-n3-p4 harmonic 83.38 116.65   # SOURCE3 1
-    angle_coeff @angle:o-n3-s4 harmonic 64.56 114.09   # SOURCE3 1
-    angle_coeff @angle:o-n3-s6 harmonic 68.82 113.80   # SOURCE3 1
-    angle_coeff @angle:o-n3-s harmonic 62.04 119.81   # SOURCE3 1
-    angle_coeff @angle:os-n3-os harmonic 70.79 106.52   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-n3-p2 harmonic 97.53 130.13   # SOURCE3 1
-    angle_coeff @angle:p3-n3-p3 harmonic 98.56 118.74   # SOURCE3 3 3.3755
-    angle_coeff @angle:p4-n3-p4 harmonic 101.51 116.35   # SOURCE3 1
-    angle_coeff @angle:p5-n3-p5 harmonic 102.24 119.42   # SOURCE3 1 0.0000
-    angle_coeff @angle:s4-n3-s4 harmonic 60.13 120.02   # SOURCE3 1 0.0000
-    angle_coeff @angle:s4-n3-s6 harmonic 61.99 120.95   # SOURCE3 1
-    angle_coeff @angle:s6-n3-s6 harmonic 63.29 126.13   # SOURCE3 1 0.0000
-    angle_coeff @angle:sh-n3-sh harmonic 61.24 118.63   # SOURCE3 1 0.0000
-    angle_coeff @angle:sh-n3-ss harmonic 61.27 119.67   # SOURCE3 1
-    angle_coeff @angle:s-n3-s harmonic 56.48 131.36   # SOURCE3 1 0.0000
-    angle_coeff @angle:ss-n3-ss harmonic 61.60 119.57   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-n4-br harmonic 65.14 114.82   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-n4-hn harmonic 41.38 108.44   # SOURCE3 7 0.5630
-    angle_coeff @angle:c1-n4-c1 harmonic 65.53 113.87   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-n4-hn harmonic 48.62 110.19   # SOURCE3 7 1.0847
-    angle_coeff @angle:c2-n4-c2 harmonic 63.01 112.58   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-n4-c3 harmonic 63.10 110.96   # SOURCE4 13 2.4632
-    angle_coeff @angle:c2-n4-hn harmonic 46.43 111.36   # SOURCE3 13 1.2672
-    angle_coeff @angle:c3-n4-c3 harmonic 62.84 110.64   # SOURCE3 13 1.3060
-    angle_coeff @angle:c3-n4-ca harmonic 63.61 110.40   # SOURCE4 46 1.4643
-    angle_coeff @angle:c3-n4-cc harmonic 62.84 111.09   # SOURCE4 7 0.7065
-    angle_coeff @angle:c3-n4-cl harmonic 57.92 108.04   # SOURCE3 3 0.0000
-    angle_coeff @angle:c3-n4-hn harmonic 46.19 110.11   # SOURCE3 100 1.3136
-    angle_coeff @angle:c3-n4-n3 harmonic 66.73 108.72   # SOURCE3 2 0.0000
-    angle_coeff @angle:c3-n4-n4 harmonic 63.72 114.07   # SOURCE3 4 0.0000
-    angle_coeff @angle:c3-n4-n harmonic 66.20 109.26   # SOURCE4 7 1.9859
-    angle_coeff @angle:c3-n4-nh harmonic 64.76 111.73   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-n4-no harmonic 65.25 109.08   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-n4-o harmonic 67.25 111.66   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-n4-oh harmonic 65.90 113.73   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-n4-os harmonic 67.38 107.42   # SOURCE3 3 3.5920
-    angle_coeff @angle:c3-n4-p2 harmonic 71.92 112.52   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-n4-p3 harmonic 74.40 110.73   # SOURCE3 3 2.1084
-    angle_coeff @angle:c3-n4-p5 harmonic 75.11 113.22   # SOURCE3 3 0.4021
-    angle_coeff @angle:c3-n4-s4 harmonic 57.21 108.23   # SOURCE3 3 0.4195
-    angle_coeff @angle:c3-n4-s6 harmonic 57.75 111.56   # SOURCE3 3 1.8851
-    angle_coeff @angle:c3-n4-s harmonic 59.21 113.55   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-n4-sh harmonic 59.13 115.81   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-n4-ss harmonic 59.66 113.68   # SOURCE3 3 1.1405
-    angle_coeff @angle:ca-n4-ca harmonic 63.21 114.48   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-n4-hn harmonic 47.54 108.52   # SOURCE3 5 1.1693
-    angle_coeff @angle:c-n4-c harmonic 61.50 108.61   # SOURCE3 1 0.0000
-    angle_coeff @angle:c-n4-hn harmonic 44.68 110.86   # SOURCE3 10 1.0073
-    angle_coeff @angle:cl-n4-cl harmonic 52.73 114.91   # SOURCE3 1 0.0000
-    angle_coeff @angle:cl-n4-hn harmonic 39.53 108.87   # SOURCE3 7 0.7719
-    angle_coeff @angle:f-n4-f harmonic 70.47 109.05   # SOURCE3 1 0.0000
-    angle_coeff @angle:f-n4-hn harmonic 51.67 108.39   # SOURCE3 4 0.0000
-    angle_coeff @angle:hn-n4-hn harmonic 40.52 108.11   # SOURCE3 208 1.4126
-    angle_coeff @angle:hn-n4-i harmonic 36.44 108.72   # SOURCE3 7 1.2717
-    angle_coeff @angle:hn-n4-n1 harmonic 51.79 109.39   # HF/6-31G* 1
-    angle_coeff @angle:hn-n4-n2 harmonic 42.29 109.68   # SOURCE3 19 0.6266
-    angle_coeff @angle:hn-n4-n3 harmonic 49.85 110.40   # SOURCE3 11 0.7307
-    angle_coeff @angle:hn-n4-n4 harmonic 48.09 108.66   # SOURCE3 18 1.2967
-    angle_coeff @angle:hn-n4-n harmonic 49.59 109.08   # SOURCE3 13 1.6047
-    angle_coeff @angle:hn-n4-na harmonic 49.43 109.38   # SOURCE3 25 1.0758
-    angle_coeff @angle:hn-n4-nh harmonic 48.36 109.92   # SOURCE3 12 0.7304
-    angle_coeff @angle:hn-n4-no harmonic 49.19 104.38   # SOURCE3 2 0.0000
-    angle_coeff @angle:hn-n4-o harmonic 52.09 109.26   # SOURCE3 6 2.1203
-    angle_coeff @angle:hn-n4-oh harmonic 51.12 108.09   # SOURCE3 6 1.6728
-    angle_coeff @angle:hn-n4-os harmonic 50.15 109.39   # SOURCE3 10 1.4403
-    angle_coeff @angle:hn-n4-p2 harmonic 47.71 110.50   # SOURCE3 25 1.0664
-    angle_coeff @angle:hn-n4-p3 harmonic 49.73 109.89   # SOURCE3 10 2.3870
-    angle_coeff @angle:hn-n4-p4 harmonic 47.65 111.33   # SOURCE3 3 0.0000
-    angle_coeff @angle:hn-n4-p5 harmonic 51.29 110.00   # SOURCE3 10 1.0282
-    angle_coeff @angle:hn-n4-py harmonic 47.36 117.89   # SOURCE3 8 0.0000
-    angle_coeff @angle:hn-n4-s4 harmonic 37.07 110.10   # SOURCE3 6 0.8471
-    angle_coeff @angle:hn-n4-s harmonic 41.06 106.89   # SOURCE3 6 1.0775
-    angle_coeff @angle:hn-n4-s6 harmonic 38.64 108.94   # SOURCE3 10 0.5715
-    angle_coeff @angle:hn-n4-sh harmonic 41.29 108.56   # SOURCE3 6 0.8535
-    angle_coeff @angle:hn-n4-ss harmonic 41.15 109.17   # SOURCE3 10 0.8455
-    angle_coeff @angle:i-n4-i harmonic 58.99 118.49   # SOURCE3 1 0.0000
-    angle_coeff @angle:n1-n4-n1 harmonic 72.69 110.67   # HF/6-31G* 1
-    angle_coeff @angle:n2-n4-n2 harmonic 59.43 108.64   # SOURCE3 1 0.0000
-    angle_coeff @angle:n3-n4-n3 harmonic 69.79 111.07   # SOURCE3 1 0.0000
-    angle_coeff @angle:n4-n4-n4 harmonic 65.21 115.49   # SOURCE3 1 0.0000
-    angle_coeff @angle:na-n4-na harmonic 66.27 119.60   # SOURCE3 1 0.0000
-    angle_coeff @angle:nh-n4-nh harmonic 67.83 109.38   # SOURCE3 1 0.0000
-    angle_coeff @angle:n-n4-n harmonic 66.68 118.62   # SOURCE3 1 0.0000
-    angle_coeff @angle:oh-n4-oh harmonic 72.25 108.19   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-n4-o harmonic 70.28 120.97   # SOURCE3 1 0.0000
-    angle_coeff @angle:os-n4-os harmonic 72.46 104.40   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-n4-p2 harmonic 89.65 113.91   # SOURCE3 2 0.0000
-    angle_coeff @angle:p3-n4-p3 harmonic 89.71 121.38   # SOURCE3 1 0.0000
-    angle_coeff @angle:p5-n4-p5 harmonic 98.15 107.02   # SOURCE3 1 0.0000
-    angle_coeff @angle:py-n4-py harmonic 116.94 69.79   # SOURCE3 2 0.0000
-    angle_coeff @angle:s4-n4-s4 harmonic 54.75 115.43   # SOURCE3 1
-    angle_coeff @angle:s6-n4-s6 harmonic 57.91 109.51   # SOURCE3 1 0.0000
-    angle_coeff @angle:sh-n4-sh harmonic 60.37 112.59   # SOURCE3 1 0.0000
-    angle_coeff @angle:s-n4-s harmonic 56.74 124.55   # SOURCE3 1 0.0000
-    angle_coeff @angle:ss-n4-ss harmonic 61.26 109.20   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-na-br harmonic 60.55 123.00   # SOURCE3 1
-    angle_coeff @angle:br-na-c2 harmonic 63.61 100.48   # SOURCE3 2 1.0536
-    angle_coeff @angle:br-na-ca harmonic 57.15 124.81   # SOURCE3 1
-    angle_coeff @angle:br-na-cc harmonic 57.16 124.62   # SOURCE3 3 0.5348
-    angle_coeff @angle:br-na-cd harmonic 57.16 124.62   # SOURCE3 3 same_as_br-na-cc
-    angle_coeff @angle:br-na-nc harmonic 59.86 119.42   # SOURCE3 4 1.6703
-    angle_coeff @angle:br-na-nd harmonic 59.86 119.42   # SOURCE3 4 same_as_br-na-nc
-    angle_coeff @angle:br-na-os harmonic 63.92 104.99   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-na-p2 harmonic 75.91 121.01   # SOURCE3 1
-    angle_coeff @angle:br-na-pc harmonic 76.39 120.26   # SOURCE3 3 2.1456
-    angle_coeff @angle:br-na-pd harmonic 76.39 120.26   # SOURCE3 3 same_as_br-na-pc
-    angle_coeff @angle:br-na-ss harmonic 62.46 112.28   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-na-c1 harmonic 67.20 117.20   # SOURCE3 1
-    angle_coeff @angle:c1-na-c2 harmonic 64.32 125.20   # SOURCE3 1
-    angle_coeff @angle:c1-na-ca harmonic 66.54 120.57   # SOURCE3 1
-    angle_coeff @angle:c1-na-cc harmonic 65.82 121.35   # SOURCE3 6 0.6517
-    angle_coeff @angle:c1-na-cd harmonic 65.82 121.35   # SOURCE3 6 0.6517
-    angle_coeff @angle:c1-na-nc harmonic 68.27 120.24   # SOURCE3 4 1.6849
-    angle_coeff @angle:c1-na-nd harmonic 68.27 120.24   # SOURCE3 4 same_as_c1-na-nc
-    angle_coeff @angle:c1-na-os harmonic 70.24 106.96   # SOURCE3 2 0.0000
-    angle_coeff @angle:c1-na-p2 harmonic 76.49 122.25   # SOURCE3 1
-    angle_coeff @angle:c1-na-pc harmonic 77.33 121.48   # SOURCE3 3 2.1681
-    angle_coeff @angle:c1-na-pd harmonic 77.33 121.48   # SOURCE3 3 same_as_c1-na-pc
-    angle_coeff @angle:c1-na-ss harmonic 61.89 118.30   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-na-c2 harmonic 67.80 110.37   # SOURCE3 6 0.5121
-    angle_coeff @angle:c2-na-c3 harmonic 64.23 117.20   # SOURCE3 2 0.0000
-    angle_coeff @angle:c2-na-ca harmonic 64.55 125.33   # SOURCE4 7 0.5648
-    angle_coeff @angle:c2-na-cc harmonic 63.98 125.75   # SOURCE3 10 1.5856
-    angle_coeff @angle:c2-na-cd harmonic 63.98 125.75   # SOURCE3 10 1.5856
-    angle_coeff @angle:c2-na-cl harmonic 58.85 101.01   # SOURCE3 2 1.5799
-    angle_coeff @angle:c2-na-f harmonic 68.64 103.11   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-na-hn harmonic 47.62 119.28   # SOURCE3 14 6.6027
-    angle_coeff @angle:c2-na-i harmonic 58.98 106.74   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-na-n1 harmonic 66.27 124.81   # HF/6-31G* 1
-    angle_coeff @angle:c2-na-n2 harmonic 65.80 125.00   # SOURCE3 1
-    angle_coeff @angle:c2-na-n3 harmonic 64.64 124.80   # SOURCE3 1
-    angle_coeff @angle:c2-na-n4 harmonic 65.19 121.32   # SOURCE3 1
-    angle_coeff @angle:c2-na-n harmonic 65.63 124.70   # SOURCE3 1
-    angle_coeff @angle:c2-na-na harmonic 65.14 124.60   # SOURCE3 1
-    angle_coeff @angle:c2-na-nc harmonic 67.42 120.61   # CORR 9
-    angle_coeff @angle:c2-na-nd harmonic 67.42 120.61   # CORR 9
-    angle_coeff @angle:c2-na-nh harmonic 65.04 124.98   # SOURCE3 1
-    angle_coeff @angle:c2-na-no harmonic 64.34 124.20   # SOURCE3 1
-    angle_coeff @angle:c2-na-o harmonic 68.21 125.90   # SOURCE3 1
-    angle_coeff @angle:c2-na-oh harmonic 65.80 123.90   # SOURCE3 1
-    angle_coeff @angle:c2-na-os harmonic 68.53 110.33   # SOURCE3 4 3.2172
-    angle_coeff @angle:c2-na-p2 harmonic 76.19 122.14   # SOURCE3 1
-    angle_coeff @angle:c2-na-p3 harmonic 74.55 126.10   # SOURCE3 1
-    angle_coeff @angle:c2-na-p4 harmonic 81.58 125.00   # SOURCE3 1
-    angle_coeff @angle:c2-na-p5 harmonic 76.43 125.10   # SOURCE3 1
-    angle_coeff @angle:c2-na-pc harmonic 76.96 121.56   # SOURCE3 3 1.6252
-    angle_coeff @angle:c2-na-pd harmonic 76.96 121.56   # SOURCE3 3 same_as_c2-na-pc
-    angle_coeff @angle:c2-na-s4 harmonic 58.37 124.90   # SOURCE3 1
-    angle_coeff @angle:c2-na-s6 harmonic 60.24 124.40   # SOURCE3 1
-    angle_coeff @angle:c2-na-s harmonic 58.90 125.80   # SOURCE3 1
-    angle_coeff @angle:c2-na-sh harmonic 60.23 125.10   # SOURCE3 1
-    angle_coeff @angle:c2-na-ss harmonic 62.34 115.53   # SOURCE3 5 1.4036
-    angle_coeff @angle:c3-na-c3 harmonic 60.72 125.59   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-na-ca harmonic 63.15 124.36   # SOURCE3 5 4.2557
-    angle_coeff @angle:c3-na-cc harmonic 62.56 125.09   # SOURCE3 18 1.2138
-    angle_coeff @angle:c3-na-cd harmonic 62.56 125.09   # SOURCE3 18 1.2138
-    angle_coeff @angle:c3-na-cp harmonic 63.76 119.46   # SOURCE4 7 0.4108
-    angle_coeff @angle:c3-na-n2 harmonic 65.48 120.05   # SOURCE4 5 0.8795
-    angle_coeff @angle:c3-na-n harmonic 67.37 112.68   # SOURCE4 12 0.5122
-    angle_coeff @angle:c3-na-nc harmonic 65.74 120.46   # SOURCE3 8 2.1625
-    angle_coeff @angle:c3-na-nd harmonic 65.74 120.46   # SOURCE3 8 2.1625
-    angle_coeff @angle:c3-na-os harmonic 68.91 104.39   # SOURCE3 3 1.2017
-    angle_coeff @angle:c3-na-p2 harmonic 75.04 123.12   # SOURCE3 1
-    angle_coeff @angle:c3-na-pc harmonic 75.89 122.11   # SOURCE3 3 2.8504
-    angle_coeff @angle:c3-na-pd harmonic 75.89 122.11   # SOURCE3 3 same_as_c3-na-pc
-    angle_coeff @angle:c3-na-sh harmonic 63.38 110.28   # SOURCE3 1
-    angle_coeff @angle:c3-na-ss harmonic 62.90 110.87   # SOURCE3 3 0.8260
-    angle_coeff @angle:ca-na-ca harmonic 66.98 120.09   # SOURCE4 321 1.7366
-    angle_coeff @angle:ca-na-cc harmonic 68.46 113.15   # SOURCE3 18 9.8644
-    angle_coeff @angle:ca-na-cd harmonic 68.46 113.15   # SOURCE3 18 9.8644
-    angle_coeff @angle:ca-na-cl harmonic 53.17 124.79   # SOURCE3 1
-    angle_coeff @angle:ca-na-cp harmonic 65.88 120.96   # SOURCE4 20 1.2820
-    angle_coeff @angle:ca-na-cx harmonic 63.07 124.09   # SOURCE4 12 1.8167
-    angle_coeff @angle:ca-na-f harmonic 65.51 116.40   # SOURCE3 1
-    angle_coeff @angle:ca-na-hn harmonic 47.63 125.59   # SOURCE4 437 1.1893
-    angle_coeff @angle:ca-na-i harmonic 55.21 121.62   # SOURCE3 1
-    angle_coeff @angle:ca-na-n2 harmonic 68.21 119.85   # SOURCE4 6 1.2043
-    angle_coeff @angle:ca-na-n4 harmonic 66.37 120.19   # SOURCE3 1
-    angle_coeff @angle:ca-na-n harmonic 67.34 122.00   # SOURCE3 1
-    angle_coeff @angle:ca-na-na harmonic 66.29 123.76   # SOURCE3 1
-    angle_coeff @angle:ca-na-nb harmonic 68.18 122.16   # SOURCE4 7 0.8543
-    angle_coeff @angle:ca-na-nc harmonic 69.27 117.85   # SOURCE3 6 3.6536
-    angle_coeff @angle:ca-na-nd harmonic 69.27 117.85   # SOURCE3 6 same_as_ca-na-nc
-    angle_coeff @angle:ca-na-nh harmonic 66.14 124.33   # SOURCE4 7 1.3855
-    angle_coeff @angle:ca-na-o harmonic 71.14 119.99   # SOURCE4 51 1.2671
-    angle_coeff @angle:ca-na-oh harmonic 66.69 124.08   # SOURCE3 1
-    angle_coeff @angle:ca-na-os harmonic 69.70 109.46   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-na-p2 harmonic 75.51 125.85   # SOURCE3 1
-    angle_coeff @angle:ca-na-p3 harmonic 75.50 124.38   # SOURCE3 1
-    angle_coeff @angle:ca-na-p4 harmonic 82.41 124.97   # SOURCE3 1
-    angle_coeff @angle:ca-na-p5 harmonic 77.51 123.30   # SOURCE3 1
-    angle_coeff @angle:ca-na-pc harmonic 77.26 122.13   # SOURCE3 3 2.2393
-    angle_coeff @angle:ca-na-pd harmonic 77.26 122.13   # SOURCE3 3 same_as_ca-na-pc
-    angle_coeff @angle:ca-na-py harmonic 72.61 140.88   # SOURCE3 2 0.0000
-    angle_coeff @angle:ca-na-s4 harmonic 60.55 117.23   # SOURCE3 1
-    angle_coeff @angle:ca-na-s6 harmonic 61.55 120.69   # SOURCE3 1
-    angle_coeff @angle:ca-na-s harmonic 59.27 125.64   # SOURCE3 1
-    angle_coeff @angle:ca-na-sh harmonic 60.55 125.44   # SOURCE3 1
-    angle_coeff @angle:ca-na-ss harmonic 59.16 129.91   # SOURCE4 8 0.1449
-    angle_coeff @angle:cc-na-cc harmonic 68.94 109.90   # SOURCE3 109 1.5547
-    angle_coeff @angle:cc-na-cd harmonic 63.88 128.01   # SOURCE3 1 0.0000
-    angle_coeff @angle:cc-na-ce harmonic 63.05 126.61   # SOURCE4 8 0.5158
-    angle_coeff @angle:cc-na-cl harmonic 53.10 124.61   # SOURCE3 3 0.5208
-    angle_coeff @angle:cc-na-f harmonic 64.60 118.03   # SOURCE3 4 0.3081
-    angle_coeff @angle:cc-na-hn harmonic 47.02 125.50   # CORR 861
-    angle_coeff @angle:cc-na-i harmonic 54.34 125.70   # SOURCE3 6 0.7821
-    angle_coeff @angle:cc-na-n2 harmonic 66.83 122.96   # SOURCE3 15 0.9350
-    angle_coeff @angle:cc-na-n4 harmonic 65.90 120.31   # SOURCE3 10 3.4394
-    angle_coeff @angle:cc-na-n harmonic 66.52 123.19   # SOURCE3 13 0.3010
-    angle_coeff @angle:cc-na-na harmonic 65.91 123.43   # SOURCE3 23 0.2088
-    angle_coeff @angle:cc-na-nc harmonic 70.18 113.02   # SOURCE3 38 2.2867
-    angle_coeff @angle:cc-na-nd harmonic 66.41 126.22   # CORR 124
-    angle_coeff @angle:cc-na-nh harmonic 66.23 122.25   # SOURCE3 19 0.2010
-    angle_coeff @angle:cc-na-no harmonic 65.40 121.78   # SOURCE3 9 0.3521
-    angle_coeff @angle:cc-na-o harmonic 69.01 125.21   # SOURCE3 10 0.0124
-    angle_coeff @angle:cc-na-oh harmonic 66.67 122.38   # SOURCE3 10 0.1570
-    angle_coeff @angle:cc-na-os harmonic 67.01 116.86   # CORR 48
-    angle_coeff @angle:cc-na-p2 harmonic 75.29 125.86   # SOURCE3 14 2.2993
-    angle_coeff @angle:cc-na-p3 harmonic 75.02 125.25   # SOURCE3 8 0.1998
-    angle_coeff @angle:cc-na-p4 harmonic 81.11 127.73   # SOURCE3 7 3.6077
-    angle_coeff @angle:cc-na-p5 harmonic 76.81 124.70   # SOURCE3 13 1.4225
-    angle_coeff @angle:cc-na-s4 harmonic 59.45 121.03   # SOURCE3 10 0.5589
-    angle_coeff @angle:cc-na-s6 harmonic 60.98 122.19   # SOURCE3 10 0.9634
-    angle_coeff @angle:cc-na-s harmonic 59.10 125.66   # SOURCE3 8 0.1880
-    angle_coeff @angle:cc-na-sh harmonic 60.71 123.96   # SOURCE3 10 0.3424
-    angle_coeff @angle:cc-na-ss harmonic 61.34 120.10   # CORR 44
-    angle_coeff @angle:cd-na-cd harmonic 68.94 109.90   # SOURCE3 109 1.5547
-    angle_coeff @angle:cd-na-cl harmonic 53.10 124.61   # SOURCE3 3 same_as_cc-na-cl
-    angle_coeff @angle:cd-na-f harmonic 64.60 118.03   # SOURCE3 4 0.3081
-    angle_coeff @angle:cd-na-hn harmonic 47.02 125.50   # CORR 861
-    angle_coeff @angle:cd-na-i harmonic 54.34 125.70   # SOURCE3 6 0.7821
-    angle_coeff @angle:cd-na-n2 harmonic 66.83 122.96   # SOURCE3 15 0.9350
-    angle_coeff @angle:cd-na-n4 harmonic 65.90 120.31   # SOURCE3 10 3.4394
-    angle_coeff @angle:cd-na-n harmonic 66.52 123.19   # SOURCE3 13 0.3010
-    angle_coeff @angle:cd-na-na harmonic 65.91 123.43   # SOURCE3 23 0.2088
-    angle_coeff @angle:cd-na-nc harmonic 66.41 126.22   # CORR 124
-    angle_coeff @angle:cd-na-nd harmonic 70.18 113.02   # SOURCE3 38 2.2867
-    angle_coeff @angle:cd-na-nh harmonic 66.23 122.25   # SOURCE3 19 0.2010
-    angle_coeff @angle:cd-na-no harmonic 65.40 121.78   # SOURCE3 9 0.3521
-    angle_coeff @angle:cd-na-o harmonic 69.01 125.21   # SOURCE3 10 0.0124
-    angle_coeff @angle:cd-na-oh harmonic 66.67 122.38   # SOURCE3 10 0.1570
-    angle_coeff @angle:cd-na-os harmonic 67.01 116.86   # CORR 48
-    angle_coeff @angle:cd-na-p2 harmonic 75.29 125.86   # SOURCE3 14 2.2993
-    angle_coeff @angle:cd-na-p3 harmonic 75.02 125.25   # SOURCE3 8 0.1998
-    angle_coeff @angle:cd-na-p4 harmonic 81.11 127.73   # SOURCE3 7 same_as_cc-na-p4
-    angle_coeff @angle:cd-na-p5 harmonic 76.81 124.70   # SOURCE3 13 1.4225
-    angle_coeff @angle:cd-na-s4 harmonic 59.45 121.03   # SOURCE3 10 0.5589
-    angle_coeff @angle:cd-na-s6 harmonic 60.98 122.19   # SOURCE3 10 0.9634
-    angle_coeff @angle:cd-na-s harmonic 59.10 125.66   # SOURCE3 8 0.1880
-    angle_coeff @angle:cd-na-sh harmonic 60.71 123.96   # SOURCE3 10 0.3424
-    angle_coeff @angle:cd-na-ss harmonic 61.34 120.10   # CORR 44
-    angle_coeff @angle:cl-na-cl harmonic 48.73 122.80   # SOURCE3 1
-    angle_coeff @angle:cl-na-nc harmonic 55.70 119.36   # SOURCE3 4 1.7128
-    angle_coeff @angle:cl-na-nd harmonic 55.70 119.36   # SOURCE3 4 same_as_cl-na-nc
-    angle_coeff @angle:cl-na-os harmonic 58.63 106.58   # SOURCE3 1 0.0000
-    angle_coeff @angle:cl-na-p2 harmonic 68.67 121.29   # SOURCE3 1
-    angle_coeff @angle:cl-na-pc harmonic 69.19 120.51   # SOURCE3 3 2.1985
-    angle_coeff @angle:cl-na-pd harmonic 69.19 120.51   # SOURCE3 3 same_as_cl-na-pc
-    angle_coeff @angle:cl-na-ss harmonic 56.71 111.91   # SOURCE3 1 0.0000
-    angle_coeff @angle:f-na-f harmonic 62.22 120.20   # SOURCE3 1
-    angle_coeff @angle:f-na-nc harmonic 66.64 118.05   # SOURCE3 4 1.7931
-    angle_coeff @angle:f-na-nd harmonic 66.64 118.05   # SOURCE3 4 same_as_f-na-nc
-    angle_coeff @angle:f-na-os harmonic 69.15 103.86   # SOURCE3 1 0.0000
-    angle_coeff @angle:f-na-p2 harmonic 75.54 119.95   # SOURCE3 1
-    angle_coeff @angle:f-na-pc harmonic 76.37 119.10   # SOURCE3 3 2.3967
-    angle_coeff @angle:f-na-pd harmonic 76.37 119.10   # SOURCE3 3 same_as_f-na-pc
-    angle_coeff @angle:f-na-ss harmonic 63.34 108.01   # SOURCE3 1 0.0000
-    angle_coeff @angle:hn-na-hn harmonic 39.83 116.80   # SOURCE3 1
-    angle_coeff @angle:hn-na-n harmonic 50.90 111.26   # SOURCE4 5 1.1280
-    angle_coeff @angle:hn-na-nc harmonic 50.00 119.61   # SOURCE3 16 1.8079
-    angle_coeff @angle:hn-na-nd harmonic 50.00 119.61   # SOURCE3 16 1.8079
-    angle_coeff @angle:hn-na-os harmonic 51.44 101.41   # SOURCE3 7 3.0814
-    angle_coeff @angle:hn-na-p2 harmonic 51.02 122.52   # SOURCE3 1
-    angle_coeff @angle:hn-na-pc harmonic 51.81 121.48   # SOURCE3 3 2.9355
-    angle_coeff @angle:hn-na-pd harmonic 51.81 121.48   # SOURCE3 3 same_as_hn-na-pc
-    angle_coeff @angle:hn-na-ss harmonic 42.24 113.95   # SOURCE3 1 0.0000
-    angle_coeff @angle:i-na-i harmonic 58.32 124.20   # SOURCE3 1
-    angle_coeff @angle:i-na-nc harmonic 56.94 120.03   # SOURCE3 4 2.0032
-    angle_coeff @angle:i-na-nd harmonic 56.94 120.03   # SOURCE3 4 same_as_i-na-nc
-    angle_coeff @angle:i-na-os harmonic 59.85 109.91   # SOURCE3 1 0.0000
-    angle_coeff @angle:i-na-p2 harmonic 73.36 122.28   # SOURCE3 1
-    angle_coeff @angle:i-na-pc harmonic 73.81 121.40   # SOURCE3 3 2.4763
-    angle_coeff @angle:i-na-pd harmonic 73.81 121.40   # SOURCE3 3 same_as_i-na-pc
-    angle_coeff @angle:i-na-ss harmonic 59.04 118.40   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-na-n2 harmonic 70.35 116.71   # SOURCE3 1
-    angle_coeff @angle:n2-na-nc harmonic 69.85 119.96   # SOURCE3 4 4.5041
-    angle_coeff @angle:n2-na-nd harmonic 69.85 119.96   # SOURCE3 4 same_as_n2-na-nc
-    angle_coeff @angle:n2-na-os harmonic 70.33 111.53   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-na-p2 harmonic 77.46 124.88   # SOURCE3 1
-    angle_coeff @angle:n2-na-pc harmonic 78.60 123.18   # SOURCE3 3 4.7947
-    angle_coeff @angle:n2-na-pd harmonic 78.60 123.18   # SOURCE3 3 same_as_n2-na-pc
-    angle_coeff @angle:n2-na-ss harmonic 61.71 124.64   # SOURCE3 1 0.0000
-    angle_coeff @angle:n3-na-n3 harmonic 65.77 124.00   # SOURCE3 1
-    angle_coeff @angle:n4-na-n4 harmonic 68.57 111.70   # SOURCE3 1
-    angle_coeff @angle:n4-na-nc harmonic 69.09 116.44   # SOURCE3 4 3.6604
-    angle_coeff @angle:n4-na-nd harmonic 69.09 116.44   # SOURCE3 4 same_as_n4-na-nc
-    angle_coeff @angle:n4-na-os harmonic 71.61 102.97   # SOURCE3 1 0.0000
-    angle_coeff @angle:n4-na-p2 harmonic 77.04 123.56   # SOURCE3 1
-    angle_coeff @angle:n4-na-pc harmonic 78.10 121.98   # SOURCE3 3 4.4884
-    angle_coeff @angle:n4-na-pd harmonic 78.10 121.98   # SOURCE3 3 same_as_n4-na-pc
-    angle_coeff @angle:na-na-na harmonic 66.77 123.60   # SOURCE3 1
-    angle_coeff @angle:na-na-nc harmonic 69.08 119.64   # SOURCE3 4 1.6920
-    angle_coeff @angle:na-na-nd harmonic 69.08 119.64   # SOURCE3 4 same_as_na-na-nc
-    angle_coeff @angle:na-na-os harmonic 70.25 109.47   # SOURCE3 1 0.0000
-    angle_coeff @angle:na-na-p2 harmonic 78.07 121.72   # SOURCE3 1
-    angle_coeff @angle:na-na-pc harmonic 78.92 120.91   # SOURCE3 3 2.3033
-    angle_coeff @angle:na-na-pd harmonic 78.92 120.91   # SOURCE3 3 same_as_na-na-pc
-    angle_coeff @angle:na-na-ss harmonic 63.50 116.50   # SOURCE3 1 0.0000
-    angle_coeff @angle:nc-na-nc harmonic 71.20 117.08   # SOURCE3 31 1.8121
-    angle_coeff @angle:nc-na-nd harmonic 69.53 122.77   # SOURCE4 5 0.1352
-    angle_coeff @angle:nc-na-nh harmonic 68.82 120.55   # SOURCE3 8 1.1436
-    angle_coeff @angle:nc-na-no harmonic 68.19 119.15   # SOURCE3 4 1.6049
-    angle_coeff @angle:nc-na-o harmonic 72.04 122.79   # SOURCE3 6 1.3154
-    angle_coeff @angle:nc-na-oh harmonic 69.71 119.22   # SOURCE3 4 1.7201
-    angle_coeff @angle:nc-na-os harmonic 68.30 119.65   # SOURCE3 4 1.5019
-    angle_coeff @angle:nc-na-p2 harmonic 79.23 119.99   # SOURCE3 4 3.6009
-    angle_coeff @angle:nc-na-p3 harmonic 78.72 120.07   # SOURCE3 4 3.7188
-    angle_coeff @angle:nc-na-p4 harmonic 86.25 119.77   # SOURCE3 3 0.3747
-    angle_coeff @angle:nc-na-p5 harmonic 80.84 118.95   # SOURCE3 4 3.1194
-    angle_coeff @angle:nc-na-pc harmonic 80.31 118.66   # SOURCE3 27 1.5082
-    angle_coeff @angle:nc-na-s4 harmonic 61.52 119.20   # SOURCE3 4 2.3841
-    angle_coeff @angle:nc-na-s6 harmonic 63.45 119.24   # SOURCE3 4 2.2262
-    angle_coeff @angle:nc-na-s harmonic 61.55 122.26   # SOURCE3 4 0.9173
-    angle_coeff @angle:nc-na-sh harmonic 63.29 120.50   # SOURCE3 4 1.5016
-    angle_coeff @angle:nc-na-ss harmonic 62.94 120.50   # SOURCE3 4 1.5615
-    angle_coeff @angle:nd-na-nd harmonic 71.20 117.08   # SOURCE3 31 1.8121
-    angle_coeff @angle:nd-na-nh harmonic 68.82 120.55   # SOURCE3 8 same_as_nc-na-nh
-    angle_coeff @angle:nd-na-no harmonic 68.19 119.15   # SOURCE3 4 same_as_nc-na-no
-    angle_coeff @angle:nd-na-o harmonic 72.04 122.79   # SOURCE3 6 same_as_nc-na-o
-    angle_coeff @angle:nd-na-oh harmonic 69.71 119.22   # SOURCE3 4 same_as_nc-na-oh
-    angle_coeff @angle:nd-na-os harmonic 68.30 119.65   # SOURCE3 4 same_as_nc-na-os
-    angle_coeff @angle:nd-na-p2 harmonic 79.23 119.99   # SOURCE3 4 same_as_nc-na-p2
-    angle_coeff @angle:nd-na-p3 harmonic 78.72 120.07   # SOURCE3 4 same_as_nc-na-p3
-    angle_coeff @angle:nd-na-p4 harmonic 86.25 119.77   # SOURCE3 3 same_as_nc-na-p4
-    angle_coeff @angle:nd-na-p5 harmonic 80.84 118.95   # SOURCE3 4 same_as_nc-na-p5
-    angle_coeff @angle:nd-na-pd harmonic 80.31 118.66   # SOURCE3 27 same_as_nc-na-pc
-    angle_coeff @angle:nd-na-s4 harmonic 61.52 119.20   # SOURCE3 4 same_as_nc-na-s4
-    angle_coeff @angle:nd-na-s6 harmonic 63.45 119.24   # SOURCE3 4 same_as_nc-na-s6
-    angle_coeff @angle:nd-na-s harmonic 61.55 122.26   # SOURCE3 4 same_as_nc-na-s
-    angle_coeff @angle:nd-na-sh harmonic 63.29 120.50   # SOURCE3 4 same_as_nc-na-sh
-    angle_coeff @angle:nd-na-ss harmonic 62.94 120.50   # SOURCE3 4 same_as_nc-na-ss
-    angle_coeff @angle:nh-na-nh harmonic 66.77 123.60   # SOURCE3 1
-    angle_coeff @angle:nh-na-os harmonic 69.65 111.37   # SOURCE3 1 0.0000
-    angle_coeff @angle:nh-na-p2 harmonic 78.35 120.86   # SOURCE3 1
-    angle_coeff @angle:nh-na-pc harmonic 79.10 120.38   # SOURCE3 6 1.3513
-    angle_coeff @angle:nh-na-pd harmonic 79.10 120.38   # SOURCE3 6 same_as_nh-na-pc
-    angle_coeff @angle:nh-na-ss harmonic 64.66 112.35   # SOURCE3 2 5.2951
-    angle_coeff @angle:n-na-n harmonic 67.78 123.80   # SOURCE3 1
-    angle_coeff @angle:n-na-nc harmonic 69.61 119.85   # SOURCE3 4 1.6156
-    angle_coeff @angle:n-na-nd harmonic 69.61 119.85   # SOURCE3 4 same_as_n-na-nc
-    angle_coeff @angle:no-na-no harmonic 65.22 122.80   # SOURCE3 1
-    angle_coeff @angle:no-na-os harmonic 70.30 106.55   # SOURCE3 1 0.0000
-    angle_coeff @angle:no-na-pc harmonic 78.65 120.11   # SOURCE3 3 2.0821
-    angle_coeff @angle:no-na-pd harmonic 78.65 120.11   # SOURCE3 3 same_as_no-na-pc
-    angle_coeff @angle:n-na-os harmonic 72.34 104.71   # SOURCE3 1 0.0000
-    angle_coeff @angle:no-na-ss harmonic 63.49 114.95   # SOURCE3 1 0.0000
-    angle_coeff @angle:n-na-p2 harmonic 78.46 121.35   # SOURCE3 1
-    angle_coeff @angle:n-na-pc harmonic 79.30 120.64   # SOURCE3 3 2.0168
-    angle_coeff @angle:n-na-pd harmonic 79.30 120.64   # SOURCE3 3 same_as_n-na-pc
-    angle_coeff @angle:n-na-ss harmonic 63.84 116.10   # SOURCE3 1 0.0000
-    angle_coeff @angle:oh-na-oh harmonic 68.13 122.20   # SOURCE3 1
-    angle_coeff @angle:oh-na-p2 harmonic 78.88 120.76   # SOURCE3 1
-    angle_coeff @angle:oh-na-pc harmonic 79.74 119.99   # SOURCE3 3 2.1734
-    angle_coeff @angle:oh-na-pd harmonic 79.74 119.99   # SOURCE3 3 same_as_oh-na-pc
-    angle_coeff @angle:oh-na-ss harmonic 64.88 113.04   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-na-o harmonic 74.03 126.20   # SOURCE3 1
-    angle_coeff @angle:o-na-os harmonic 70.76 118.39   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-na-p2 harmonic 79.51 122.80   # SOURCE3 1
-    angle_coeff @angle:o-na-pc harmonic 80.36 122.34   # SOURCE3 3 1.2908
-    angle_coeff @angle:o-na-pd harmonic 80.36 122.34   # SOURCE3 3 same_as_o-na-pc
-    angle_coeff @angle:os-na-os harmonic 71.29 104.45   # SOURCE3 2 0.0983
-    angle_coeff @angle:os-na-p2 harmonic 79.21 117.86   # SOURCE3 1 0.0000
-    angle_coeff @angle:os-na-p3 harmonic 83.58 104.70   # SOURCE3 1 0.0000
-    angle_coeff @angle:os-na-p5 harmonic 82.64 111.41   # SOURCE3 1 0.0000
-    angle_coeff @angle:os-na-pc harmonic 79.09 119.91   # SOURCE3 3 1.9002
-    angle_coeff @angle:os-na-pd harmonic 79.09 119.91   # SOURCE3 3 same_as_os-na-pc
-    angle_coeff @angle:os-na-s4 harmonic 64.81 105.88   # SOURCE3 2 0.0000
-    angle_coeff @angle:os-na-s6 harmonic 64.80 112.00   # SOURCE3 2 0.0000
-    angle_coeff @angle:os-na-ss harmonic 65.33 109.64   # SOURCE3 3 4.1395
-    angle_coeff @angle:p2-na-p2 harmonic 96.62 120.91   # SOURCE3 1
-    angle_coeff @angle:p2-na-p3 harmonic 94.74 124.80   # SOURCE3 1
-    angle_coeff @angle:p2-na-p5 harmonic 96.33 123.99   # SOURCE3 1
-    angle_coeff @angle:p2-na-pc harmonic 97.16 120.72   # SOURCE3 3 0.2407
-    angle_coeff @angle:p2-na-pd harmonic 97.16 120.72   # SOURCE3 3 same_as_p2-na-pc
-    angle_coeff @angle:p2-na-s4 harmonic 74.88 122.47   # SOURCE3 1
-    angle_coeff @angle:p2-na-s6 harmonic 76.31 122.50   # SOURCE3 1
-    angle_coeff @angle:p2-na-s harmonic 75.69 121.85   # SOURCE3 1
-    angle_coeff @angle:p2-na-sh harmonic 76.68 121.75   # SOURCE3 1
-    angle_coeff @angle:p2-na-ss harmonic 76.38 121.88   # SOURCE3 1
-    angle_coeff @angle:p3-na-p3 harmonic 93.72 126.60   # SOURCE3 1
-    angle_coeff @angle:p3-na-pc harmonic 95.76 123.32   # SOURCE3 3 4.1781
-    angle_coeff @angle:p3-na-pd harmonic 95.76 123.32   # SOURCE3 3 same_as_p3-na-pc
-    angle_coeff @angle:p5-na-p5 harmonic 97.06 124.60   # SOURCE3 1
-    angle_coeff @angle:p5-na-pc harmonic 97.33 122.69   # SOURCE3 3 3.6738
-    angle_coeff @angle:p5-na-pd harmonic 97.33 122.69   # SOURCE3 3 same_as_p5-na-pc
-    angle_coeff @angle:p5-na-ss harmonic 78.22 118.52   # SOURCE3 1 0.0000
-    angle_coeff @angle:pc-na-pc harmonic 97.62 120.78   # SOURCE3 27 1.6457
-    angle_coeff @angle:pc-na-s4 harmonic 75.52 121.51   # SOURCE3 3 2.7242
-    angle_coeff @angle:pc-na-s6 harmonic 76.99 121.55   # SOURCE3 3 2.7065
-    angle_coeff @angle:pc-na-s harmonic 76.17 121.47   # SOURCE3 3 1.0668
-    angle_coeff @angle:pc-na-sh harmonic 77.28 121.08   # SOURCE3 3 1.8942
-    angle_coeff @angle:pc-na-ss harmonic 76.97 121.20   # SOURCE3 3 1.9295
-    angle_coeff @angle:pd-na-pd harmonic 97.62 120.78   # SOURCE3 27 same_as_pc-na-pc
-    angle_coeff @angle:pd-na-s4 harmonic 75.52 121.51   # SOURCE3 3 same_as_pc-na-s4
-    angle_coeff @angle:pd-na-s6 harmonic 76.99 121.55   # SOURCE3 3 same_as_pc-na-s6
-    angle_coeff @angle:pd-na-s harmonic 76.17 121.47   # SOURCE3 3 same_as_pc-na-s
-    angle_coeff @angle:pd-na-sh harmonic 77.28 121.08   # SOURCE3 3 same_as_pc-na-sh
-    angle_coeff @angle:pd-na-ss harmonic 76.97 121.20   # SOURCE3 3 same_as_pc-na-ss
-    angle_coeff @angle:py-na-py harmonic 122.69 78.25   # SOURCE3 1 0.0000
-    angle_coeff @angle:s4-na-s4 harmonic 58.05 124.20   # SOURCE3 1
-    angle_coeff @angle:s4-na-s6 harmonic 62.00 112.86   # SOURCE3 1
-    angle_coeff @angle:s4-na-ss harmonic 62.16 111.92   # SOURCE3 1 0.0000
-    angle_coeff @angle:s6-na-s6 harmonic 60.51 123.20   # SOURCE3 1
-    angle_coeff @angle:s6-na-ss harmonic 61.44 119.10   # SOURCE3 1 0.0000
-    angle_coeff @angle:sh-na-sh harmonic 60.38 124.60   # SOURCE3 1
-    angle_coeff @angle:sh-na-ss harmonic 61.63 118.79   # SOURCE3 1 0.0000
-    angle_coeff @angle:s-na-s harmonic 58.55 126.00   # SOURCE3 1
-    angle_coeff @angle:s-na-ss harmonic 62.52 112.49   # SOURCE3 1 0.0000
-    angle_coeff @angle:ss-na-ss harmonic 62.90 113.24   # SOURCE3 2 6.6084
-    angle_coeff @angle:sy-na-sy harmonic 60.51 123.20   # SOURCE3 1
-    angle_coeff @angle:ca-nb-ca harmonic 68.59 115.86   # SOURCE3 46 1.1645
-    angle_coeff @angle:ca-nb-cp harmonic 68.01 118.04   # SOURCE4 58 0.7819
-    angle_coeff @angle:ca-nb-cq harmonic 68.01 118.04   # SOURCE4 58 same as ca-nb-cp
-    angle_coeff @angle:ca-nb-nb harmonic 69.37 118.89   # SOURCE3 10 0.6031
-    angle_coeff @angle:cp-nb-nb harmonic 68.79 121.11   # SOURCE4 12 0.4315
-    angle_coeff @angle:nb-nb-nb harmonic 70.44 121.04   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-n-br harmonic 66.59 116.20   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-n-c harmonic 61.85 120.77   # SOURCE3 5 2.6390
-    angle_coeff @angle:br-n-ca harmonic 62.07 118.19   # SOURCE3 1
-    angle_coeff @angle:br-n-cc harmonic 62.34 118.19   # SOURCE3 1 same_as_br-n-cd
-    angle_coeff @angle:br-n-cd harmonic 62.34 118.19   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-n-c1 harmonic 73.52 102.69   # SOURCE3 1
-    angle_coeff @angle:c1-n-ca harmonic 65.90 118.88   # SOURCE3 1
-    angle_coeff @angle:c1-n-cc harmonic 67.02 118.88   # SOURCE3 1 same_as_c1-n-cd
-    angle_coeff @angle:c1-n-cd harmonic 67.02 118.88   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-n-c2 harmonic 65.18 116.75   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-n-c3 harmonic 63.06 119.98   # SOURCE4 23 2.3373
-    angle_coeff @angle:c2-n-ca harmonic 64.88 116.54   # SOURCE3 1
-    angle_coeff @angle:c2-n-cc harmonic 65.85 116.54   # SOURCE3 1 same_as_c2-n-cd
-    angle_coeff @angle:c2-n-cd harmonic 65.85 116.54   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-n-hn harmonic 47.33 118.36   # SOURCE4 40 1.8005
-    angle_coeff @angle:c3-n-c3 harmonic 63.13 115.56   # SOURCE4 392 2.0191
-    angle_coeff @angle:c3-n-ca harmonic 62.76 119.96   # SOURCE4 165 2.0808
-    angle_coeff @angle:c3-n-cc harmonic 63.33 121.00   # CORR 267
-    angle_coeff @angle:c3-n-cd harmonic 63.33 121.00   # CORR 267
-    angle_coeff @angle:c3-n-cy harmonic 62.51 117.11   # SOURCE4 49 1.0344
-    angle_coeff @angle:c3-n-hn harmonic 46.04 116.78   # SOURCE3 39 2.1985
-    angle_coeff @angle:c3-n-n2 harmonic 64.89 121.68   # SOURCE4 52 1.3175
-    angle_coeff @angle:c3-n-n harmonic 66.40 114.82   # SOURCE4 9 0.7008
-    angle_coeff @angle:c3-n-nc harmonic 66.97 115.21   # CORR 48
-    angle_coeff @angle:c3-n-nd harmonic 66.97 115.21   # CORR 48
-    angle_coeff @angle:c3-n-oh harmonic 66.88 113.05   # SOURCE4 31 0.8144
-    angle_coeff @angle:c3-n-os harmonic 66.99 112.65   # SOURCE4 16 1.5399
-    angle_coeff @angle:c3-n-sy harmonic 60.53 121.27   # SOURCE4 5 1.1298
-    angle_coeff @angle:ca-n-ca harmonic 64.31 117.39   # SOURCE4 39 1.6465
-    angle_coeff @angle:ca-n-cc harmonic 66.19 114.06   # CORR 34
-    angle_coeff @angle:ca-n-cd harmonic 66.19 114.06   # CORR 34
-    angle_coeff @angle:ca-n-cl harmonic 57.24 117.72   # SOURCE3 1
-    angle_coeff @angle:ca-n-f harmonic 64.62 114.92   # SOURCE3 1
-    angle_coeff @angle:ca-n-hn harmonic 47.36 115.94   # SOURCE4 537 1.8890
-    angle_coeff @angle:ca-n-i harmonic 56.58 119.30   # SOURCE3 1
-    angle_coeff @angle:ca-n-n2 harmonic 65.72 122.17   # SOURCE4 5 0.2545
-    angle_coeff @angle:ca-n-n4 harmonic 64.15 122.98   # SOURCE3 1
-    angle_coeff @angle:ca-n-n harmonic 66.30 118.54   # SOURCE4 21 0.3399
-    angle_coeff @angle:ca-n-na harmonic 66.33 119.31   # SOURCE4 16 0.3168
-    angle_coeff @angle:ca-n-nc harmonic 68.25 114.36   # CORR 6
-    angle_coeff @angle:ca-n-nd harmonic 68.25 114.36   # CORR 6
-    angle_coeff @angle:ca-n-nh harmonic 66.60 116.45   # SOURCE3 1
-    angle_coeff @angle:ca-n-p2 harmonic 79.60 112.32   # SOURCE3 1
-    angle_coeff @angle:ca-n-p3 harmonic 74.22 125.11   # SOURCE3 1
-    angle_coeff @angle:ca-n-s4 harmonic 59.97 118.40   # SOURCE3 1
-    angle_coeff @angle:ca-n-s6 harmonic 62.01 117.32   # SOURCE3 1
-    angle_coeff @angle:ca-n-ss harmonic 62.15 116.60   # SOURCE3 1
-    angle_coeff @angle:c-n-c1 harmonic 68.47 117.04   # SOURCE3 1 0.0000
-    angle_coeff @angle:c-n-c2 harmonic 65.09 122.15   # SOURCE3 9 5.1016
-    angle_coeff @angle:c-n-c3 harmonic 63.92 121.35   # SOURCE3 54 2.3808
-    angle_coeff @angle:c3-nc-cd harmonic 67.60 109.51   # SOURCE3 9 5.4142
-    angle_coeff @angle:c-n-c harmonic 65.33 127.14   # SOURCE4 514 2.0111
-    angle_coeff @angle:c-n-ca harmonic 64.29 123.71   # SOURCE3 10 3.8159
-    angle_coeff @angle:ca-nc-ca harmonic 70.73 109.95   # SOURCE3 1
-    angle_coeff @angle:ca-nc-cd harmonic 72.43 104.94   # CORR 437
-    angle_coeff @angle:ca-nc-n harmonic 73.68 104.69   # CORR 2
-    angle_coeff @angle:ca-nc-na harmonic 74.57 102.74   # CORR 14
-    angle_coeff @angle:ca-nc-os harmonic 73.08 104.48   # CORR 10
-    angle_coeff @angle:ca-nc-ss harmonic 67.84 116.29   # SOURCE3 1
-    angle_coeff @angle:c-n-cc harmonic 65.24 124.19   # SOURCE3 57 2.2262
-    angle_coeff @angle:c-nc-ca harmonic 66.11 120.66   # CORR 2
-    angle_coeff @angle:cc-n-cc harmonic 68.80 108.92   # SOURCE3 11 0.3167
-    angle_coeff @angle:cc-nc-cc harmonic 70.50 104.34   # CORR 6
-    angle_coeff @angle:cc-nc-cd harmonic 71.08 105.67   # CORR 1240
-    angle_coeff @angle:c-nc-cd harmonic 66.18 120.48   # CORR 138
-    angle_coeff @angle:cc-n-cl harmonic 57.67 117.72   # SOURCE3 1 same_as_cd-n-cl
-    angle_coeff @angle:cc-nc-na harmonic 73.38 102.97   # SOURCE3 1 0.0000
-    angle_coeff @angle:cc-nc-nd harmonic 72.54 107.94   # SOURCE3 6 1.4052
-    angle_coeff @angle:c-n-cd harmonic 65.24 124.19   # SOURCE3 57 2.2262
-    angle_coeff @angle:cd-nc-cd harmonic 68.53 117.28   # CORR 17
-    angle_coeff @angle:cd-nc-n harmonic 69.66 117.19   # CORR 64
-    angle_coeff @angle:cd-nc-na harmonic 74.24 103.73   # SOURCE3 122 2.3292
-    angle_coeff @angle:cd-nc-nc harmonic 71.99 107.88   # CORR 355
-    angle_coeff @angle:cd-nc-os harmonic 73.04 104.66   # CORR 116
-    angle_coeff @angle:cd-nc-ss harmonic 70.36 108.15   # CORR 45
-    angle_coeff @angle:c-n-ce harmonic 62.21 131.83   # SOURCE4 146 1.3048
-    angle_coeff @angle:cc-n-f harmonic 65.61 114.92   # SOURCE3 1 same_as_cd-n-f
-    angle_coeff @angle:cc-n-hn harmonic 47.99 119.14   # CORR 276
-    angle_coeff @angle:cc-n-i harmonic 56.61 119.30   # SOURCE3 1 same_as_cd-n-i
-    angle_coeff @angle:c-n-cl harmonic 58.34 116.35   # SOURCE4 11 0.6829
-    angle_coeff @angle:cc-n-n2 harmonic 70.09 110.87   # SOURCE3 1 same_as_cd-n-n2
-    angle_coeff @angle:cc-n-n harmonic 66.53 121.37   # SOURCE3 1 same_as_cd-n-n
-    angle_coeff @angle:cc-n-na harmonic 67.87 117.57   # SOURCE3 1 same_as_cd-n-na
-    angle_coeff @angle:cc-n-nc harmonic 70.08 112.03   # CORR 14
-    angle_coeff @angle:cc-n-nh harmonic 67.30 117.52   # SOURCE3 1 same_as_cd-n-nh
-    angle_coeff @angle:cc-n-no harmonic 66.40 115.92   # SOURCE3 1 same_as_cd-n-no
-    angle_coeff @angle:cc-n-o harmonic 70.07 120.54   # SOURCE3 1 same_as_cd-n-o
-    angle_coeff @angle:cc-n-oh harmonic 67.32 118.15   # SOURCE3 1 same_as_cd-n-oh
-    angle_coeff @angle:cc-n-os harmonic 68.06 115.56   # SOURCE3 1 same_as_cd-n-os
-    angle_coeff @angle:cc-n-p2 harmonic 80.17 112.32   # SOURCE3 1 same_as_cd-n-p2
-    angle_coeff @angle:cc-n-p3 harmonic 74.70 125.11   # SOURCE3 1 same_as_cd-n-p3
-    angle_coeff @angle:cc-n-p5 harmonic 78.11 121.00   # SOURCE3 1 same_as_cd-n-p5
-    angle_coeff @angle:cc-n-s4 harmonic 60.34 118.40   # SOURCE3 1 same_as_cd-n-s4
-    angle_coeff @angle:cc-n-s6 harmonic 62.48 117.32   # SOURCE3 1 same_as_cd-n-s6
-    angle_coeff @angle:cc-n-s harmonic 60.78 118.29   # SOURCE3 1 same_as_cd-n-s
-    angle_coeff @angle:cc-n-sh harmonic 61.64 119.13   # SOURCE3 1 same_as_cd-n-sh
-    angle_coeff @angle:cc-n-ss harmonic 62.62 116.60   # SOURCE3 2 same_as_cd-n-ss
-    angle_coeff @angle:c-n-cx harmonic 64.22 122.07   # SOURCE4 11 1.9478
-    angle_coeff @angle:c-n-cy harmonic 72.26 94.23   # SOURCE4 270 1.3777
-    angle_coeff @angle:cd-n-cd harmonic 68.80 108.92   # SOURCE3 11 same_as_cc-n-cc
-    angle_coeff @angle:cd-n-cl harmonic 57.67 117.72   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-n-f harmonic 65.61 114.92   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-n-hn harmonic 47.99 119.14   # CORR 276
-    angle_coeff @angle:cd-n-i harmonic 56.61 119.30   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-n-n2 harmonic 70.09 110.87   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-n-n harmonic 66.53 121.37   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-n-na harmonic 67.87 117.57   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-n-nd harmonic 70.08 112.03   # CORR 14
-    angle_coeff @angle:cd-n-nh harmonic 67.30 117.52   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-n-no harmonic 66.40 115.92   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-n-o harmonic 70.07 120.54   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-n-oh harmonic 67.32 118.15   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-n-os harmonic 68.06 115.56   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-n-p2 harmonic 80.17 112.32   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-n-p3 harmonic 74.70 125.11   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-n-p5 harmonic 78.11 121.00   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-n-s4 harmonic 60.34 118.40   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-n-s6 harmonic 62.48 117.32   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-n-s harmonic 60.78 118.29   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-n-sh harmonic 61.64 119.13   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-n-ss harmonic 62.62 116.60   # SOURCE3 2 1.8318
-    angle_coeff @angle:ce-n-cy harmonic 64.70 111.89   # CORR 152
-    angle_coeff @angle:c-n-f harmonic 68.30 108.63   # SOURCE3 3 4.6785
-    angle_coeff @angle:cf-n-cy harmonic 64.70 111.89   # CORR 152
-    angle_coeff @angle:c-n-hn harmonic 49.21 118.46   # SOURCE3 157 2.4094
-    angle_coeff @angle:c-n-i harmonic 56.34 120.38   # SOURCE3 5 2.1600
-    angle_coeff @angle:cl-n-cl harmonic 54.70 111.69   # SOURCE3 1 0.0000
-    angle_coeff @angle:c-n-n2 harmonic 68.06 120.59   # SOURCE3 9 3.2410
-    angle_coeff @angle:c-n-n3 harmonic 67.13 120.43   # SOURCE3 5 0.9481
-    angle_coeff @angle:c-n-n4 harmonic 68.85 112.32   # SOURCE3 5 1.2622
-    angle_coeff @angle:c-n-n harmonic 68.18 118.42   # SOURCE3 10 2.8922
-    angle_coeff @angle:c-n-na harmonic 68.25 119.20   # SOURCE3 11 2.3032
-    angle_coeff @angle:na-nc-nd harmonic 75.97 105.47   # SOURCE3 6 0.6349
-    angle_coeff @angle:c-n-nc harmonic 67.16 125.19   # CORR 84
-    angle_coeff @angle:nc-nc-nd harmonic 73.11 111.29   # CORR 61
-    angle_coeff @angle:c-n-nd harmonic 67.16 125.19   # CORR 84
-    angle_coeff @angle:nd-nc-os harmonic 74.42 107.22   # SOURCE3 3 0.4707
-    angle_coeff @angle:c-n-nh harmonic 68.02 117.81   # SOURCE4 21 1.5935
-    angle_coeff @angle:c-n-no harmonic 66.47 118.16   # SOURCE3 4 5.4870
-    angle_coeff @angle:c-n-o harmonic 71.64 118.90   # SOURCE3 9 5.4085
-    angle_coeff @angle:c-n-oh harmonic 69.53 113.39   # SOURCE3 6 1.3345
-    angle_coeff @angle:c-n-os harmonic 69.60 113.14   # SOURCE3 7 3.0839
-    angle_coeff @angle:c-n-p2 harmonic 76.53 124.56   # SOURCE3 8 3.6907
-    angle_coeff @angle:c-n-p3 harmonic 75.82 122.54   # SOURCE3 9 4.4802
-    angle_coeff @angle:c-n-p4 harmonic 76.84 123.44   # SOURCE3 1 0.0000
-    angle_coeff @angle:c-n-p5 harmonic 76.23 128.50   # SOURCE4 6 0.5353
-    angle_coeff @angle:c-n-pc harmonic 77.00 122.23   # SOURCE3 3 2.8787
-    angle_coeff @angle:c-n-pd harmonic 77.00 122.23   # SOURCE3 3 same_as_c-n-pc
-    angle_coeff @angle:c-n-s4 harmonic 60.09 120.41   # SOURCE3 4 3.1760
-    angle_coeff @angle:c-n-s6 harmonic 60.86 125.01   # SOURCE4 13 1.6314
-    angle_coeff @angle:c-n-s harmonic 59.04 126.55   # SOURCE3 3 4.3365
-    angle_coeff @angle:c-n-sh harmonic 61.87 119.54   # SOURCE3 4 1.7681
-    angle_coeff @angle:c-n-ss harmonic 61.97 120.37   # SOURCE3 7 1.4450
-    angle_coeff @angle:c-n-sy harmonic 60.91 124.81   # SOURCE4 51 1.0517
-    angle_coeff @angle:cx-n-hn harmonic 46.26 118.58   # SOURCE4 5 0.3288
-    angle_coeff @angle:cx-n-os harmonic 97.40 54.04   # SOURCE3 1 0.0000
-    angle_coeff @angle:cy-n-hn harmonic 45.34 119.00   # SOURCE4 65 1.3840
-    angle_coeff @angle:c3-nd-cc harmonic 67.60 109.51   # SOURCE3 9 same_as_c3-nc-cd
-    angle_coeff @angle:ca-nd-ca harmonic 70.73 109.95   # SOURCE3 1 same_as_ca-nc-ca
-    angle_coeff @angle:ca-nd-cc harmonic 72.43 104.94   # CORR 437
-    angle_coeff @angle:ca-nd-n harmonic 73.68 104.69   # CORR 2
-    angle_coeff @angle:ca-nd-na harmonic 74.57 102.74   # CORR 14
-    angle_coeff @angle:ca-nd-nc harmonic 73.55 108.41   # SOURCE4 9 0.1575
-    angle_coeff @angle:ca-nd-os harmonic 73.08 104.48   # CORR 10
-    angle_coeff @angle:ca-nd-ss harmonic 67.84 116.29   # SOURCE3 1 same_as_ca-nc-ss
-    angle_coeff @angle:c-nd-ca harmonic 66.11 120.66   # CORR 2
-    angle_coeff @angle:c-nd-cc harmonic 66.18 120.48   # CORR 138
-    angle_coeff @angle:cc-nd-cc harmonic 68.53 117.28   # CORR 17
-    angle_coeff @angle:cc-nd-cd harmonic 71.08 105.67   # CORR 1240
-    angle_coeff @angle:cc-nd-n harmonic 69.66 117.19   # CORR 64
-    angle_coeff @angle:cc-nd-na harmonic 74.24 103.73   # SOURCE3 122 2.3292
-    angle_coeff @angle:cc-nd-nd harmonic 71.99 107.88   # CORR 355
-    angle_coeff @angle:cc-nd-os harmonic 73.04 104.66   # CORR 116
-    angle_coeff @angle:cc-nd-ss harmonic 70.36 108.15   # CORR 45
-    angle_coeff @angle:cd-nd-cd harmonic 70.50 104.34   # CORR 6
-    angle_coeff @angle:cd-nd-na harmonic 73.38 102.97   # SOURCE3 1 same_as_cc-nc-na
-    angle_coeff @angle:cd-nd-nc harmonic 72.54 107.94   # SOURCE3 6 1.4052
-    angle_coeff @angle:na-nd-nc harmonic 75.97 105.47   # SOURCE3 6 0.6349
-    angle_coeff @angle:nc-nd-nd harmonic 73.11 111.29   # CORR 61
-    angle_coeff @angle:nc-nd-os harmonic 74.42 107.22   # SOURCE3 3 same_as_nd-nc-os
-    angle_coeff @angle:c1-ne-ca harmonic 60.41 150.84   # CORR 9
-    angle_coeff @angle:c1-ne-cg harmonic 66.00 140.00   # SOURCE2 1 0.0000
-    angle_coeff @angle:c2-ne-ca harmonic 66.09 120.84   # CORR 55
-    angle_coeff @angle:c2-ne-ce harmonic 67.33 118.17   # SOURCE3 3 1.2374
-    angle_coeff @angle:c2-ne-cg harmonic 68.36 123.58   # SOURCE4 12 0.8560
-    angle_coeff @angle:c2-ne-n2 harmonic 74.56 113.31   # SOURCE3 1
-    angle_coeff @angle:c2-ne-ne harmonic 69.17 110.86   # SOURCE3 7 4.5874
-    angle_coeff @angle:c2-ne-p2 harmonic 80.83 134.03   # SOURCE3 1
-    angle_coeff @angle:c2-ne-pe harmonic 79.24 120.52   # SOURCE3 8 8.1381
-    angle_coeff @angle:c2-ne-px harmonic 80.57 117.75   # SOURCE3 5 0.8581
-    angle_coeff @angle:c2-ne-py harmonic 84.33 117.04   # SOURCE3 3 1.4398
-    angle_coeff @angle:c2-ne-sx harmonic 60.95 111.98   # SOURCE3 3 0.4090
-    angle_coeff @angle:c2-ne-sy harmonic 61.78 118.92   # CORR 9
-    angle_coeff @angle:ca-ne-cf harmonic 65.56 121.98   # CORR 15
-    angle_coeff @angle:ca-ne-n2 harmonic 69.73 114.06   # CORR 11
-    angle_coeff @angle:ca-ne-nf harmonic 69.69 115.12   # CORR 44
-    angle_coeff @angle:ca-ne-o harmonic 71.10 113.96   # SOURCE3 3 1.1253
-    angle_coeff @angle:ca-ne-p2 harmonic 83.08 118.09   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-ne-s harmonic 65.75 120.11   # SOURCE3 1 0.0000
-    angle_coeff @angle:c-ne-c2 harmonic 67.85 118.53   # CORR 6
-    angle_coeff @angle:ce-ne-n2 harmonic 71.16 111.19   # SOURCE3 1 0.0000
-    angle_coeff @angle:ce-ne-o harmonic 72.26 112.16   # SOURCE3 1 0.0000
-    angle_coeff @angle:ce-ne-p2 harmonic 83.85 117.02   # SOURCE3 1 0.0000
-    angle_coeff @angle:ce-ne-s harmonic 67.15 116.28   # SOURCE3 1 0.0000
-    angle_coeff @angle:cg-ne-n1 harmonic 71.71 120.20   # SOURCE2 1 0.0000
-    angle_coeff @angle:cg-ne-n2 harmonic 73.16 113.39   # SOURCE3 1 0.0000
-    angle_coeff @angle:cg-ne-o harmonic 74.43 114.70   # SOURCE2 1 0.0000
-    angle_coeff @angle:cg-ne-p2 harmonic 84.75 119.57   # SOURCE3 1 0.0000
-    angle_coeff @angle:cg-ne-s harmonic 68.28 117.70   # SOURCE3 1 0.0000
-    angle_coeff @angle:c-ne-sy harmonic 61.66 116.05   # SOURCE4 6 1.2661
-    angle_coeff @angle:n2-ne-n2 harmonic 78.59 107.22   # SOURCE3 1
-    angle_coeff @angle:n2-ne-ne harmonic 70.94 110.72   # SOURCE3 9 6.1488
-    angle_coeff @angle:n2-ne-o harmonic 78.09 114.10   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-ne-p2 harmonic 91.59 109.66   # SOURCE3 1
-    angle_coeff @angle:n2-ne-pe harmonic 84.18 112.15   # SOURCE3 7 6.5273
-    angle_coeff @angle:n2-ne-px harmonic 83.20 115.97   # SOURCE3 3 1.9854
-    angle_coeff @angle:n2-ne-py harmonic 87.34 114.60   # SOURCE3 3 2.9261
-    angle_coeff @angle:n2-ne-s harmonic 71.27 115.90   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-ne-sx harmonic 63.80 107.29   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-ne-sy harmonic 65.46 111.21   # SOURCE3 1 0.0000
-    angle_coeff @angle:ne-ne-o harmonic 72.28 110.45   # SOURCE3 10 1.8535
-    angle_coeff @angle:ne-ne-p2 harmonic 85.32 114.39   # SOURCE3 6 4.0528
-    angle_coeff @angle:ne-ne-s harmonic 67.59 115.95   # SOURCE3 6 3.4604
-    angle_coeff @angle:o-ne-o harmonic 76.91 124.09   # SOURCE3 2 8.7534
-    angle_coeff @angle:o-ne-pe harmonic 78.32 132.32   # SOURCE3 11 23.9559
-    angle_coeff @angle:o-ne-px harmonic 86.11 110.62   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-ne-py harmonic 90.01 110.79   # SOURCE3 4 1.6818
-    angle_coeff @angle:o-ne-s harmonic 71.99 117.19   # SOURCE3 2 0.0225
-    angle_coeff @angle:o-ne-sx harmonic 63.79 108.92   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-ne-sy harmonic 66.05 111.34   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-ne-pe harmonic 104.56 116.81   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-ne-px harmonic 100.10 128.35   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-ne-py harmonic 105.15 123.47   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-ne-sx harmonic 80.48 112.12   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-ne-sy harmonic 81.80 115.73   # SOURCE3 1 0.0000
-    angle_coeff @angle:pe-ne-s harmonic 83.52 115.73   # SOURCE3 1 0.0000
-    angle_coeff @angle:px-ne-s harmonic 78.54 131.84   # SOURCE3 1 0.0000
-    angle_coeff @angle:py-ne-s harmonic 86.30 116.18   # SOURCE3 4 3.7135
-    angle_coeff @angle:s-ne-s harmonic 68.65 120.87   # SOURCE3 1 0.0000
-    angle_coeff @angle:s-ne-sx harmonic 63.66 112.96   # SOURCE3 1 0.0000
-    angle_coeff @angle:s-ne-sy harmonic 63.94 119.63   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-nf-ca harmonic 60.41 150.84   # CORR 9
-    angle_coeff @angle:c1-nf-ch harmonic 66.00 140.00   # SOURCE2 1 same_as_c1-ne-cg
-    angle_coeff @angle:c2-nf-ca harmonic 66.09 120.84   # CORR 55
-    angle_coeff @angle:c2-nf-cf harmonic 67.33 118.17   # SOURCE3 3 same_as_c2-ne-ce
-    angle_coeff @angle:c2-nf-n2 harmonic 74.56 113.31   # SOURCE3 1 same_as_c2-ne-n2
-    angle_coeff @angle:c2-nf-nf harmonic 69.17 110.86   # SOURCE3 7 same_as_c2-ne-ne
-    angle_coeff @angle:c2-nf-p2 harmonic 80.83 134.03   # SOURCE3 1 same_as_c2-ne-p2
-    angle_coeff @angle:c2-nf-pf harmonic 79.24 120.52   # SOURCE3 8 same_as_c2-ne-pe
-    angle_coeff @angle:c2-nf-px harmonic 80.57 117.75   # SOURCE3 5 same_as_c2-ne-px
-    angle_coeff @angle:c2-nf-py harmonic 84.33 117.04   # SOURCE3 3 same_as_c2-ne-py
-    angle_coeff @angle:c2-nf-sx harmonic 60.95 111.98   # SOURCE3 3 same_as_c2-ne-sx
-    angle_coeff @angle:c2-nf-sy harmonic 61.78 118.92   # CORR 9
-    angle_coeff @angle:ca-nf-ce harmonic 65.56 121.98   # CORR 15
-    angle_coeff @angle:ca-nf-n2 harmonic 69.73 114.06   # CORR 11
-    angle_coeff @angle:ca-nf-ne harmonic 69.69 115.12   # CORR 44
-    angle_coeff @angle:ca-nf-o harmonic 71.10 113.96   # SOURCE3 3 same_as_ca-ne-o
-    angle_coeff @angle:ca-nf-p2 harmonic 83.08 118.09   # SOURCE3 1 same_as_ca-ne-p2
-    angle_coeff @angle:ca-nf-s harmonic 65.75 120.11   # SOURCE3 1 same_as_ca-ne-s
-    angle_coeff @angle:c-nf-c2 harmonic 67.85 118.53   # CORR 6
-    angle_coeff @angle:cf-nf-n2 harmonic 71.16 111.19   # SOURCE3 1 same_as_ce-ne-n2
-    angle_coeff @angle:cf-nf-o harmonic 72.26 112.16   # SOURCE3 1 same_as_ce-ne-o
-    angle_coeff @angle:cf-nf-p2 harmonic 83.85 117.02   # SOURCE3 1 same_as_ce-ne-p2
-    angle_coeff @angle:cf-nf-s harmonic 67.15 116.28   # SOURCE3 1 same_as_ce-ne-s
-    angle_coeff @angle:ch-nf-n1 harmonic 71.71 120.20   # SOURCE2 1 same_as_cg-ne-n1
-    angle_coeff @angle:ch-nf-n2 harmonic 73.16 113.39   # SOURCE3 1 same_as_cg-ne-n2
-    angle_coeff @angle:ch-nf-o harmonic 74.43 114.70   # SOURCE2 1 same_as_cg-ne-o
-    angle_coeff @angle:ch-nf-p2 harmonic 84.75 119.57   # SOURCE3 1 same_as_cg-ne-p2
-    angle_coeff @angle:ch-nf-s harmonic 68.28 117.70   # SOURCE3 1 same_as_cg-ne-s
-    angle_coeff @angle:f-n-f harmonic 67.90 102.98   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-nf-n2 harmonic 78.59 107.22   # SOURCE3 1 same_as_n2-ne-n2
-    angle_coeff @angle:n2-nf-nf harmonic 70.94 110.72   # SOURCE3 9 same_as_n2-ne-ne
-    angle_coeff @angle:n2-nf-o harmonic 78.09 114.10   # SOURCE3 1 same_as_n2-ne-o
-    angle_coeff @angle:n2-nf-p2 harmonic 91.59 109.66   # SOURCE3 1 same_as_n2-ne-p2
-    angle_coeff @angle:n2-nf-pf harmonic 84.18 112.15   # SOURCE3 7 same_as_n2-ne-pe
-    angle_coeff @angle:n2-nf-px harmonic 83.20 115.97   # SOURCE3 3 same_as_n2-ne-px
-    angle_coeff @angle:n2-nf-py harmonic 87.34 114.60   # SOURCE3 3 same_as_n2-ne-py
-    angle_coeff @angle:n2-nf-s harmonic 71.27 115.90   # SOURCE3 1 same_as_n2-ne-s
-    angle_coeff @angle:n2-nf-sx harmonic 63.80 107.29   # SOURCE3 1 same_as_n2-ne-sx
-    angle_coeff @angle:n2-nf-sy harmonic 65.46 111.21   # SOURCE3 1 same_as_n2-ne-sy
-    angle_coeff @angle:nf-nf-o harmonic 72.28 110.45   # SOURCE3 10 same_as_ne-ne-o
-    angle_coeff @angle:nf-nf-p2 harmonic 85.32 114.39   # SOURCE3 6 same_as_ne-ne-p2
-    angle_coeff @angle:nf-nf-s harmonic 67.59 115.95   # SOURCE3 6 same_as_ne-ne-s
-    angle_coeff @angle:o-nf-o harmonic 76.91 124.09   # SOURCE3 2 same_as_o-ne-o
-    angle_coeff @angle:o-nf-pf harmonic 78.32 132.32   # SOURCE3 11 same_as_o-ne-pe
-    angle_coeff @angle:o-nf-px harmonic 86.11 110.62   # SOURCE3 1 same_as_o-ne-px
-    angle_coeff @angle:o-nf-py harmonic 90.01 110.79   # SOURCE3 4 same_as_o-ne-py
-    angle_coeff @angle:o-nf-s harmonic 71.99 117.19   # SOURCE3 2 same_as_o-ne-s
-    angle_coeff @angle:o-nf-sx harmonic 63.79 108.92   # SOURCE3 1 same_as_o-ne-sx
-    angle_coeff @angle:o-nf-sy harmonic 66.05 111.34   # SOURCE3 1 same_as_o-ne-sy
-    angle_coeff @angle:p2-nf-pf harmonic 104.56 116.81   # SOURCE3 1 same_as_p2-ne-pe
-    angle_coeff @angle:p2-nf-px harmonic 100.10 128.35   # SOURCE3 1 same_as_p2-ne-px
-    angle_coeff @angle:p2-nf-py harmonic 105.15 123.47   # SOURCE3 1 same_as_p2-ne-py
-    angle_coeff @angle:p2-nf-sx harmonic 80.48 112.12   # SOURCE3 1 same_as_p2-ne-sx
-    angle_coeff @angle:p2-nf-sy harmonic 81.80 115.73   # SOURCE3 1 same_as_p2-ne-sy
-    angle_coeff @angle:pf-nf-s harmonic 83.52 115.73   # SOURCE3 1 same_as_pe-ne-s
-    angle_coeff @angle:px-nf-s harmonic 78.54 131.84   # SOURCE3 1 same_as_px-ne-s
-    angle_coeff @angle:py-nf-s harmonic 86.30 116.18   # SOURCE3 4 same_as_py-ne-s
-    angle_coeff @angle:s-nf-s harmonic 68.65 120.87   # SOURCE3 1 same_as_s-ne-s
-    angle_coeff @angle:s-nf-sx harmonic 63.66 112.96   # SOURCE3 1 same_as_s-ne-sx
-    angle_coeff @angle:s-nf-sy harmonic 63.94 119.63   # SOURCE3 1 same_as_s-ne-sy
-    angle_coeff @angle:br-nh-br harmonic 67.09 106.27   # SOURCE3 1
-    angle_coeff @angle:br-nh-ca harmonic 62.04 111.88   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-nh-hn harmonic 42.11 101.56   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-nh-c1 harmonic 68.33 116.98   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-nh-c2 harmonic 66.36 122.71   # SOURCE4 5 1.0077
-    angle_coeff @angle:c1-nh-ca harmonic 66.22 122.36   # SOURCE3 3 1.2016
-    angle_coeff @angle:c1-nh-hn harmonic 49.55 117.30   # SOURCE4 8 0.7120
-    angle_coeff @angle:c2-nh-c2 harmonic 65.54 124.50   # SOURCE4 43 1.7515
-    angle_coeff @angle:c2-nh-c3 harmonic 63.17 123.71   # SOURCE3 8 3.5348
-    angle_coeff @angle:c2-nh-ca harmonic 64.59 127.34   # SOURCE4 97 2.4321
-    angle_coeff @angle:c2-nh-cc harmonic 64.92 126.03   # CORR 11
-    angle_coeff @angle:c2-nh-cd harmonic 64.92 126.03   # CORR 11
-    angle_coeff @angle:c2-nh-cx harmonic 63.08 124.44   # SOURCE4 10 1.6817
-    angle_coeff @angle:c2-nh-hn harmonic 49.62 114.89   # SOURCE4 1000 1.4571
-    angle_coeff @angle:c2-nh-n2 harmonic 68.36 120.00   # SOURCE4 33 1.1823
-    angle_coeff @angle:c2-nh-n3 harmonic 67.57 116.98   # SOURCE4 14 1.4183
-    angle_coeff @angle:c2-nh-no harmonic 66.09 125.63   # SOURCE4 7 0.7554
-    angle_coeff @angle:c2-nh-oh harmonic 69.45 112.51   # SOURCE4 12 1.1687
-    angle_coeff @angle:c2-nh-os harmonic 69.27 112.93   # SOURCE4 6 0.3945
-    angle_coeff @angle:c2-nh-sy harmonic 61.76 121.13   # SOURCE4 10 0.5133
-    angle_coeff @angle:c3-nh-c3 harmonic 63.53 114.44   # SOURCE4 523 2.1428
-    angle_coeff @angle:c3-nh-ca harmonic 64.56 117.77   # SOURCE3 8 1.7521
-    angle_coeff @angle:c3-nh-cc harmonic 64.17 119.23   # CORR 163
-    angle_coeff @angle:c3-nh-cd harmonic 64.17 119.23   # CORR 163
-    angle_coeff @angle:c3-nh-cf harmonic 63.47 119.92   # SOURCE4 20 1.8571
-    angle_coeff @angle:c3-nh-cz harmonic 63.01 125.51   # SOURCE4 12 0.5177
-    angle_coeff @angle:c3-nh-hn harmonic 46.46 114.95   # SOURCE3 19 2.4787
-    angle_coeff @angle:c3-nh-n2 harmonic 67.89 112.35   # SOURCE3 9 4.0058
-    angle_coeff @angle:c3-nh-n harmonic 67.10 111.71   # SOURCE4 6 2.4251
-    angle_coeff @angle:c3-nh-na harmonic 66.92 112.43   # SOURCE4 8 1.4219
-    angle_coeff @angle:c3-nh-p2 harmonic 77.12 123.35   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-nh-sy harmonic 61.91 116.12   # SOURCE4 13 1.2830
-    angle_coeff @angle:ca-nh-ca harmonic 64.34 127.46   # SOURCE3 2 0.0002
-    angle_coeff @angle:ca-nh-cc harmonic 63.77 129.77   # CORR 38
-    angle_coeff @angle:ca-nh-cd harmonic 63.77 129.77   # CORR 38
-    angle_coeff @angle:ca-nh-cl harmonic 57.67 113.15   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-nh-cx harmonic 63.11 123.63   # SOURCE4 36 0.5899
-    angle_coeff @angle:ca-nh-f harmonic 67.90 106.09   # SOURCE3 3 1.0660
-    angle_coeff @angle:ca-nh-hn harmonic 49.08 116.13   # SOURCE4 1780 1.2853
-    angle_coeff @angle:ca-nh-i harmonic 55.55 117.83   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-nh-n1 harmonic 69.37 117.13   # HF/6-31G* 1
-    angle_coeff @angle:ca-nh-n2 harmonic 67.82 121.11   # SOURCE4 19 0.9700
-    angle_coeff @angle:ca-nh-n3 harmonic 68.18 114.21   # SOURCE3 6 2.2412
-    angle_coeff @angle:ca-nh-n4 harmonic 68.56 108.94   # SOURCE3 5 0.6562
-    angle_coeff @angle:ca-nh-n harmonic 68.07 116.15   # SOURCE4 12 0.8135
-    angle_coeff @angle:ca-nh-na harmonic 68.58 114.54   # SOURCE3 8 0.7807
-    angle_coeff @angle:ca-nh-nh harmonic 68.49 114.87   # SOURCE3 6 2.1432
-    angle_coeff @angle:ca-nh-no harmonic 69.19 113.92   # SOURCE3 4 2.9561
-    angle_coeff @angle:ca-nh-o harmonic 69.64 121.92   # SOURCE3 2 3.9630
-    angle_coeff @angle:ca-nh-oh harmonic 69.15 112.80   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-nh-os harmonic 69.93 110.17   # SOURCE3 3 0.6448
-    angle_coeff @angle:ca-nh-p2 harmonic 77.99 125.27   # SOURCE3 8 5.1798
-    angle_coeff @angle:ca-nh-p3 harmonic 76.07 125.70   # SOURCE3 3 5.7796
-    angle_coeff @angle:ca-nh-p4 harmonic 77.43 124.01   # SOURCE3 3 2.5810
-    angle_coeff @angle:ca-nh-p5 harmonic 78.16 125.61   # SOURCE3 3 0.5287
-    angle_coeff @angle:ca-nh-s4 harmonic 62.13 115.62   # SOURCE3 3 0.3434
-    angle_coeff @angle:ca-nh-s6 harmonic 61.56 123.53   # SOURCE4 33 2.0385
-    angle_coeff @angle:ca-nh-s harmonic 59.38 122.54   # SOURCE3 3 2.7001
-    angle_coeff @angle:ca-nh-sh harmonic 61.78 121.41   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-nh-ss harmonic 61.75 121.50   # SOURCE3 3 2.6255
-    angle_coeff @angle:ca-nh-sy harmonic 60.64 125.26   # SOURCE4 41 1.7517
-    angle_coeff @angle:cc-nh-cx harmonic 63.09 123.72   # CORR 58
-    angle_coeff @angle:cc-nh-hn harmonic 48.86 117.16   # SOURCE3 11 2.6137
-    angle_coeff @angle:cc-nh-n2 harmonic 68.23 119.66   # SOURCE4 5 1.3903
-    angle_coeff @angle:cc-nh-sy harmonic 61.22 122.91   # SOURCE4 23 1.2029
-    angle_coeff @angle:cd-nh-cx harmonic 63.09 123.72   # CORR 58
-    angle_coeff @angle:cd-nh-hn harmonic 48.86 117.16   # SOURCE3 11 2.6137
-    angle_coeff @angle:ce-nh-hn harmonic 48.38 115.62   # CORR 203
-    angle_coeff @angle:ce-nh-o harmonic 66.85 129.43   # CORR 2
-    angle_coeff @angle:ce-nh-sy harmonic 63.58 112.97   # SOURCE4 7 1.0636
-    angle_coeff @angle:cf-nh-hn harmonic 48.38 115.62   # CORR 203
-    angle_coeff @angle:cf-nh-o harmonic 66.85 129.43   # CORR 2
-    angle_coeff @angle:cl-nh-cl harmonic 54.43 106.60   # SOURCE3 1
-    angle_coeff @angle:cl-nh-hn harmonic 40.07 104.14   # SOURCE3 1 0.0000
-    angle_coeff @angle:cx-nh-cx harmonic 86.53 62.02   # SOURCE4 45 0.6189
-    angle_coeff @angle:cx-nh-hn harmonic 45.79 118.89   # SOURCE4 8 0.1391
-    angle_coeff @angle:cz-nh-hn harmonic 48.79 121.24   # SOURCE4 40 0.5682
-    angle_coeff @angle:f-nh-f harmonic 66.93 101.70   # SOURCE3 1 0.0000
-    angle_coeff @angle:f-nh-hn harmonic 49.80 101.23   # SOURCE3 1 0.0000
-    angle_coeff @angle:hn-nh-hn harmonic 40.05 114.85   # SOURCE4 1108 2.0811
-    angle_coeff @angle:hn-nh-i harmonic 36.55 107.57   # SOURCE3 1 0.0000
-    angle_coeff @angle:hn-nh-n1 harmonic 52.31 110.57   # HF/6-31G* 1
-    angle_coeff @angle:hn-nh-n2 harmonic 50.08 118.22   # SOURCE4 75 2.3319
-    angle_coeff @angle:hn-nh-n3 harmonic 50.05 109.12   # SOURCE3 5 2.3680
-    angle_coeff @angle:hn-nh-n4 harmonic 49.69 104.40   # SOURCE3 3 0.5056
-    angle_coeff @angle:hn-nh-n harmonic 50.89 107.96   # SOURCE4 16 1.2025
-    angle_coeff @angle:hn-nh-na harmonic 50.95 107.91   # SOURCE3 26 1.5528
-    angle_coeff @angle:hn-nh-nh harmonic 50.32 110.64   # SOURCE4 8 1.3390
-    angle_coeff @angle:hn-nh-no harmonic 50.99 109.93   # SOURCE4 7 0.2027
-    angle_coeff @angle:hn-nh-o harmonic 52.99 116.45   # SOURCE3 2 0.6063
-    angle_coeff @angle:hn-nh-oh harmonic 51.13 106.55   # SOURCE4 8 0.4590
-    angle_coeff @angle:hn-nh-os harmonic 51.51 104.76   # SOURCE3 3 0.4883
-    angle_coeff @angle:hn-nh-p2 harmonic 54.38 118.18   # SOURCE3 21 3.6927
-    angle_coeff @angle:hn-nh-p3 harmonic 53.06 116.19   # SOURCE3 3 3.0539
-    angle_coeff @angle:hn-nh-p4 harmonic 54.74 112.60   # SOURCE3 3 0.8237
-    angle_coeff @angle:hn-nh-p5 harmonic 55.35 115.26   # SOURCE3 3 0.9168
-    angle_coeff @angle:hn-nh-s4 harmonic 43.06 107.48   # SOURCE3 3 1.3960
-    angle_coeff @angle:hn-nh-s harmonic 40.81 114.37   # SOURCE3 1 0.0000
-    angle_coeff @angle:hn-nh-s6 harmonic 44.04 109.98   # SOURCE4 29 0.7478
-    angle_coeff @angle:hn-nh-sh harmonic 43.27 112.25   # SOURCE3 1 0.0000
-    angle_coeff @angle:hn-nh-ss harmonic 42.95 113.89   # SOURCE3 3 1.4030
-    angle_coeff @angle:hn-nh-sy harmonic 43.28 111.23   # SOURCE4 62 1.1413
-    angle_coeff @angle:i-nh-i harmonic 59.80 115.82   # SOURCE3 1
-    angle_coeff @angle:n1-nh-n1 harmonic 75.13 106.71   # HF/6-31G* 1
-    angle_coeff @angle:n2-nh-n2 harmonic 70.76 117.50   # SOURCE3 2 1.1907
-    angle_coeff @angle:n2-nh-n3 harmonic 69.63 115.54   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-nh-o harmonic 70.40 126.06   # SOURCE3 1 0.0000
-    angle_coeff @angle:n3-nh-n3 harmonic 69.52 110.98   # SOURCE3 1 0.0000
-    angle_coeff @angle:n4-nh-n4 harmonic 68.15 108.36   # SOURCE3 1 0.0000
-    angle_coeff @angle:na-nh-na harmonic 70.14 112.01   # SOURCE3 1 0.0000
-    angle_coeff @angle:hn-n-hn harmonic 39.73 117.85   # SOURCE3 15 2.3694
-    angle_coeff @angle:nh-nh-nh harmonic 70.07 112.23   # SOURCE3 1 0.0000
-    angle_coeff @angle:hn-n-i harmonic 36.08 117.24   # SOURCE3 2 0.4435
-    angle_coeff @angle:hn-n-n2 harmonic 49.62 118.33   # SOURCE3 5 2.2377
-    angle_coeff @angle:hn-n-n3 harmonic 48.69 117.22   # SOURCE4 37 1.3737
-    angle_coeff @angle:hn-n-n4 harmonic 48.90 112.68   # SOURCE3 3 1.9746
-    angle_coeff @angle:hn-n-n harmonic 50.14 113.12   # SOURCE3 7 3.2954
-    angle_coeff @angle:hn-n-na harmonic 50.40 113.55   # SOURCE3 8 1.9324
-    angle_coeff @angle:hn-n-nc harmonic 50.74 115.24   # SOURCE4 10 0.4966
-    angle_coeff @angle:hn-n-nh harmonic 49.74 113.13   # SOURCE4 12 1.2125
-    angle_coeff @angle:hn-n-no harmonic 48.71 110.11   # SOURCE3 1 0.0000
-    angle_coeff @angle:hn-n-o harmonic 53.83 116.32   # SOURCE3 2 0.0175
-    angle_coeff @angle:n-nh-o harmonic 72.07 115.63   # SOURCE3 1
-    angle_coeff @angle:hn-n-oh harmonic 50.33 110.71   # SOURCE4 46 1.1278
-    angle_coeff @angle:no-nh-no harmonic 72.07 108.55   # SOURCE3 1 0.0000
-    angle_coeff @angle:hn-n-os harmonic 50.52 109.82   # SOURCE4 12 0.6996
-    angle_coeff @angle:hn-n-p2 harmonic 52.51 118.05   # SOURCE3 7 3.0564
-    angle_coeff @angle:hn-n-p3 harmonic 50.93 119.63   # SOURCE3 2 0.0000
-    angle_coeff @angle:hn-n-p4 harmonic 53.00 115.71   # SOURCE3 1 0.0000
-    angle_coeff @angle:hn-n-p5 harmonic 54.50 113.20   # SOURCE4 6 1.0341
-    angle_coeff @angle:hn-n-s4 harmonic 41.18 112.46   # SOURCE3 1 0.0000
-    angle_coeff @angle:hn-n-s harmonic 41.14 114.92   # SOURCE3 2 0.0260
-    angle_coeff @angle:hn-n-s6 harmonic 43.06 112.18   # SOURCE4 6 0.6101
-    angle_coeff @angle:hn-n-sh harmonic 42.19 114.91   # SOURCE3 1 0.0000
-    angle_coeff @angle:hn-n-ss harmonic 42.36 115.60   # SOURCE3 3 0.6414
-    angle_coeff @angle:hn-n-sy harmonic 43.02 112.34   # SOURCE4 38 0.6039
-    angle_coeff @angle:oh-nh-oh harmonic 72.15 106.27   # SOURCE3 1
-    angle_coeff @angle:o-nh-o harmonic 72.24 128.06   # SOURCE3 1
-    angle_coeff @angle:os-nh-os harmonic 72.41 105.27   # SOURCE3 1
-    angle_coeff @angle:p2-nh-p2 harmonic 98.07 127.33   # SOURCE3 2 2.7857
-    angle_coeff @angle:p3-nh-p3 harmonic 96.03 125.08   # SOURCE3 1
-    angle_coeff @angle:p5-nh-p5 harmonic 104.72 112.76   # SOURCE3 1
-    angle_coeff @angle:s4-nh-s4 harmonic 62.56 112.39   # SOURCE3 1
-    angle_coeff @angle:s6-nh-s6 harmonic 62.35 120.27   # SOURCE3 1
-    angle_coeff @angle:sh-nh-sh harmonic 62.26 119.00   # SOURCE3 1
-    angle_coeff @angle:s-nh-s harmonic 59.67 118.73   # SOURCE3 1 0.0000
-    angle_coeff @angle:ss-nh-ss harmonic 62.19 119.25   # SOURCE3 1
-    angle_coeff @angle:i-n-i harmonic 60.66 118.20   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-n-n2 harmonic 70.16 116.89   # SOURCE3 1 0.0000
-    angle_coeff @angle:n3-n-n3 harmonic 68.02 117.94   # SOURCE3 1 0.0000
-    angle_coeff @angle:n4-n-n4 harmonic 68.42 112.69   # SOURCE3 1 0.0000
-    angle_coeff @angle:na-n-na harmonic 69.61 117.38   # SOURCE3 1 0.0000
-    angle_coeff @angle:nc-n-nc harmonic 71.04 116.41   # CORR 2
-    angle_coeff @angle:nc-n-p2 harmonic 80.69 117.21   # CORR 2
-    angle_coeff @angle:nc-n-pc harmonic 80.42 117.21   # CORR 2
-    angle_coeff @angle:nd-n-nd harmonic 71.04 116.41   # CORR 2
-    angle_coeff @angle:nd-n-p2 harmonic 80.69 117.21   # CORR 2
-    angle_coeff @angle:nd-n-pd harmonic 80.42 117.21   # CORR 2
-    angle_coeff @angle:nh-n-nh harmonic 69.10 115.18   # SOURCE3 1 0.0000
-    angle_coeff @angle:n-n-n harmonic 69.89 114.62   # SOURCE3 1 0.0000
-    angle_coeff @angle:no-n-no harmonic 68.52 108.66   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-no-o harmonic 58.48 113.19   # SOURCE3 2 0.0000
-    angle_coeff @angle:c1-no-o harmonic 71.34 116.63   # SOURCE3 6 0.0000
-    angle_coeff @angle:c2-no-o harmonic 69.87 116.87   # SOURCE3 8 0.4200
-    angle_coeff @angle:c3-no-o harmonic 66.96 116.56   # SOURCE3 6 0.3959
-    angle_coeff @angle:ca-no-o harmonic 68.74 118.10   # SOURCE3 10 1.1524
-    angle_coeff @angle:cc-no-o harmonic 70.34 117.52   # SOURCE4 198 0.6255
-    angle_coeff @angle:cl-no-o harmonic 57.30 115.08   # SOURCE3 2 0.0000
-    angle_coeff @angle:c-no-o harmonic 67.10 115.26   # SOURCE3 1
-    angle_coeff @angle:hn-no-o harmonic 55.31 115.49   # SOURCE3 2 0.0000
-    angle_coeff @angle:oh-n-oh harmonic 72.05 107.26   # SOURCE3 1 0.0000
-    angle_coeff @angle:i-no-o harmonic 54.60 116.31   # SOURCE3 2 0.0000
-    angle_coeff @angle:n1-no-o harmonic 73.78 115.00   # HF/6-31G* 1
-    angle_coeff @angle:n2-no-o harmonic 65.79 115.10   # SOURCE2 2 2.4000
-    angle_coeff @angle:n3-no-o harmonic 72.01 115.56   # SOURCE3 6 0.6427
-    angle_coeff @angle:n4-no-o harmonic 72.87 109.00   # SOURCE3 2 0.0000
-    angle_coeff @angle:na-no-o harmonic 72.24 115.49   # SOURCE3 18 0.5640
-    angle_coeff @angle:nh-no-o harmonic 74.08 115.71   # SOURCE3 8 0.4811
-    angle_coeff @angle:n-no-o harmonic 71.67 115.41   # SOURCE3 8 0.3748
-    angle_coeff @angle:no-no-o harmonic 59.92 112.38   # SOURCE3 4 0.0000
-    angle_coeff @angle:o-n-o harmonic 73.39 128.61   # SOURCE3 3 1.0626
-    angle_coeff @angle:o-no-o harmonic 77.15 125.13   # SOURCE4 461 0.7605
-    angle_coeff @angle:o-no-oh harmonic 74.09 114.70   # SOURCE3 2 0.0000
-    angle_coeff @angle:o-no-os harmonic 73.71 114.01   # SOURCE3 8 0.9778
-    angle_coeff @angle:o-no-p2 harmonic 82.07 117.38   # SOURCE3 20 0.8083
-    angle_coeff @angle:o-no-p3 harmonic 77.73 116.78   # SOURCE3 6 0.4929
-    angle_coeff @angle:o-no-p4 harmonic 76.69 116.64   # SOURCE3 6 0.0089
-    angle_coeff @angle:o-no-p5 harmonic 78.18 116.69   # SOURCE3 8 0.4507
-    angle_coeff @angle:o-no-s4 harmonic 57.15 114.49   # SOURCE3 6 0.5674
-    angle_coeff @angle:o-no-s6 harmonic 57.79 114.39   # SOURCE3 6 0.8311
-    angle_coeff @angle:o-no-s harmonic 64.05 119.81   # SOURCE3 4 0.0042
-    angle_coeff @angle:o-no-sh harmonic 62.94 116.10   # SOURCE3 2 0.0000
-    angle_coeff @angle:o-no-ss harmonic 62.27 115.58   # SOURCE3 6 0.5860
-    angle_coeff @angle:os-n-os harmonic 72.28 106.53   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-n-p2 harmonic 98.03 119.62   # SOURCE3 1
-    angle_coeff @angle:p3-n-p3 harmonic 100.67 108.73   # SOURCE3 3 0.2591
-    angle_coeff @angle:p4-n-p4 harmonic 102.85 108.55   # SOURCE3 1
-    angle_coeff @angle:p5-n-p5 harmonic 108.79 99.99   # SOURCE3 1
-    angle_coeff @angle:pc-n-pc harmonic 97.64 119.62   # SOURCE3 1 0.0000
-    angle_coeff @angle:pd-n-pd harmonic 97.64 119.62   # SOURCE3 1 same_as_pc-n-pc
-    angle_coeff @angle:s4-n-s4 harmonic 61.03 113.75   # SOURCE3 1 0.0000
-    angle_coeff @angle:s6-n-s6 harmonic 61.82 119.68   # SOURCE3 1 0.0000
-    angle_coeff @angle:sh-n-sh harmonic 61.53 119.03   # SOURCE3 1 0.0000
-    angle_coeff @angle:s-n-s harmonic 58.48 126.00   # SOURCE3 1
-    angle_coeff @angle:ss-n-ss harmonic 62.06 118.49   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-oh-ho harmonic 42.15 101.60   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-oh-ho harmonic 50.20 108.76   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-oh-ho harmonic 49.91 108.98   # SOURCE3 6 2.2379
-    angle_coeff @angle:c3-oh-ho harmonic 47.09 108.16   # SOURCE3 42 1.3034
-    angle_coeff @angle:ca-oh-ho harmonic 48.85 109.47   # SOURCE3 7 1.0405
-    angle_coeff @angle:cc-oh-ho harmonic 49.96 107.06   # CORR 117
-    angle_coeff @angle:cd-oh-ho harmonic 49.96 107.06   # CORR 117
-    angle_coeff @angle:ce-oh-ho harmonic 49.85 106.95   # CORR 34
-    angle_coeff @angle:cf-oh-ho harmonic 49.85 106.95   # CORR 34
-    angle_coeff @angle:c-oh-ho harmonic 51.19 107.37   # SOURCE3 34 1.6830
-    angle_coeff @angle:cl-oh-ho harmonic 40.51 102.40   # SOURCE2 1 0.0000
-    angle_coeff @angle:cx-oh-ho harmonic 49.64 106.17   # SOURCE3 3 0.0644
-    angle_coeff @angle:cy-oh-ho harmonic 47.62 107.32   # SOURCE4 5 0.4955
-    angle_coeff @angle:f-oh-ho harmonic 48.47 96.80   # SOURCE2 1 0.0000
-    angle_coeff @angle:ho-oh-ho harmonic 41.93 104.80   # SOURCE2 1 0.0000
-    angle_coeff @angle:ho-oh-i harmonic 35.67 107.98   # SOURCE3 2 0.0000
-    angle_coeff @angle:ho-oh-n1 harmonic 52.55 107.81   # HF/6-31G* 1
-    angle_coeff @angle:ho-oh-n2 harmonic 50.57 102.74   # SOURCE3 9 2.1286
-    angle_coeff @angle:ho-oh-n3 harmonic 50.61 102.33   # SOURCE3 5 1.2591
-    angle_coeff @angle:ho-oh-n4 harmonic 49.44 106.63   # SOURCE3 3 0.2770
-    angle_coeff @angle:ho-oh-n harmonic 50.46 101.03   # SOURCE3 6 1.4086
-    angle_coeff @angle:ho-oh-na harmonic 50.24 103.71   # SOURCE3 9 1.2590
-    angle_coeff @angle:ho-oh-nh harmonic 49.97 102.42   # SOURCE4 15 0.6819
-    angle_coeff @angle:ho-oh-no harmonic 50.31 102.17   # SOURCE3 1 0.0000
-    angle_coeff @angle:ho-oh-o harmonic 47.26 100.87   # SOURCE3 1
-    angle_coeff @angle:ho-oh-oh harmonic 49.34 98.72   # SOURCE3 2 0.0000
-    angle_coeff @angle:ho-oh-os harmonic 49.58 99.69   # SOURCE4 18 0.3384
-    angle_coeff @angle:ho-oh-p2 harmonic 55.87 109.45   # SOURCE3 8 3.3491
-    angle_coeff @angle:ho-oh-p3 harmonic 53.84 110.64   # SOURCE3 3 0.5191
-    angle_coeff @angle:ho-oh-p4 harmonic 55.27 110.19   # SOURCE3 4 0.2372
-    angle_coeff @angle:ho-oh-p5 harmonic 55.88 110.14   # SOURCE3 92 3.8033
-    angle_coeff @angle:ho-oh-py harmonic 56.18 110.73   # SOURCE3 79 1.7835
-    angle_coeff @angle:ho-oh-s4 harmonic 42.77 106.76   # SOURCE4 9 0.4035
-    angle_coeff @angle:ho-oh-s harmonic 40.86 100.15   # SOURCE3 2 0.0000
-    angle_coeff @angle:ho-oh-s6 harmonic 45.46 109.20   # SOURCE3 13 0.1856
-    angle_coeff @angle:ho-oh-sh harmonic 42.97 106.24   # SOURCE3 2 0.0661
-    angle_coeff @angle:ho-oh-ss harmonic 43.10 107.06   # SOURCE3 4 0.9967
-    angle_coeff @angle:ho-oh-sy harmonic 44.20 106.41   # SOURCE4 33 0.3729
-    angle_coeff @angle:br-os-br harmonic 65.08 110.63   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-os-c1 harmonic 66.99 115.02   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-os-c3 harmonic 64.47 113.39   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-os-c2 harmonic 65.95 113.14   # SOURCE3 6 2.1932
-    angle_coeff @angle:c2-os-c3 harmonic 64.21 112.09   # SOURCE3 7 4.1809
-    angle_coeff @angle:c2-os-ca harmonic 65.43 113.59   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-os-n2 harmonic 64.91 118.13   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-os-na harmonic 68.21 103.85   # SOURCE3 4 0.6297
-    angle_coeff @angle:c2-os-os harmonic 68.35 102.77   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-os-p5 harmonic 77.31 126.37   # SOURCE4 7 1.7939
-    angle_coeff @angle:c2-os-ss harmonic 63.08 108.13   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-os-c3 harmonic 62.39 112.45   # SOURCE4 1293 1.6468
-    angle_coeff @angle:c3-os-ca harmonic 62.27 117.97   # SOURCE4 2495 1.4576
-    angle_coeff @angle:c3-os-cc harmonic 62.50 117.33   # CORR 248
-    angle_coeff @angle:c3-os-cd harmonic 62.50 117.33   # CORR 248
-    angle_coeff @angle:c3-os-ce harmonic 62.79 116.05   # CORR 37
-    angle_coeff @angle:c3-os-cf harmonic 62.79 116.05   # CORR 37
-    angle_coeff @angle:c3-os-cl harmonic 56.20 110.50   # SOURCE2 1 0.0000
-    angle_coeff @angle:c3-os-cy harmonic 61.67 115.65   # SOURCE4 5 0.2390
-    angle_coeff @angle:c3-os-i harmonic 54.88 113.70   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-os-n1 harmonic 66.31 113.50   # HF/6-31G* 1
-    angle_coeff @angle:c3-os-n2 harmonic 65.92 108.12   # SOURCE3 7 0.3048
-    angle_coeff @angle:c3-os-n3 harmonic 64.52 110.28   # SOURCE4 14 1.9026
-    angle_coeff @angle:c3-os-n4 harmonic 64.88 110.50   # SOURCE3 3 0.5426
-    angle_coeff @angle:c3-os-n harmonic 65.40 109.52   # SOURCE4 14 0.6827
-    angle_coeff @angle:c3-os-na harmonic 64.54 109.91   # SOURCE3 9 1.8268
-    angle_coeff @angle:c3-os-nc harmonic 64.80 112.73   # SOURCE3 2 1.0358
-    angle_coeff @angle:c3-os-nd harmonic 64.80 112.73   # SOURCE3 2 same_as_c3-os-nc
-    angle_coeff @angle:c3-os-nh harmonic 65.22 109.69   # SOURCE4 8 0.1662
-    angle_coeff @angle:c3-os-no harmonic 63.89 113.80   # SOURCE4 42 0.2726
-    angle_coeff @angle:c3-os-o harmonic 65.62 103.00   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-os-oh harmonic 65.24 107.97   # SOURCE4 11 0.4333
-    angle_coeff @angle:c3-os-os harmonic 65.89 105.01   # SOURCE3 7 0.6328
-    angle_coeff @angle:c3-os-p2 harmonic 80.24 115.47   # SOURCE3 8 2.6374
-    angle_coeff @angle:c3-os-p3 harmonic 76.51 115.97   # SOURCE3 3 0.3597
-    angle_coeff @angle:c3-os-p4 harmonic 77.59 117.48   # SOURCE3 4 0.3850
-    angle_coeff @angle:c3-os-p5 harmonic 78.48 118.00   # SOURCE3 31 1.2882
-    angle_coeff @angle:c3-os-py harmonic 78.07 117.80   # SOURCE3 16 0.9654
-    angle_coeff @angle:c3-os-s4 harmonic 61.32 111.50   # SOURCE3 6 1.4240
-    angle_coeff @angle:c3-os-s6 harmonic 63.21 115.79   # SOURCE4 60 1.2588
-    angle_coeff @angle:c3-os-s harmonic 59.28 109.55   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-os-sh harmonic 61.67 112.82   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-os-ss harmonic 60.74 113.19   # SOURCE3 3 0.2455
-    angle_coeff @angle:ca-os-ca harmonic 63.31 119.95   # SOURCE4 107 1.6535
-    angle_coeff @angle:ca-os-cc harmonic 67.21 106.65   # CORR 62
-    angle_coeff @angle:ca-os-cd harmonic 67.21 106.65   # CORR 62
-    angle_coeff @angle:ca-os-n3 harmonic 65.39 112.19   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-os-na harmonic 66.47 108.24   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-os-nc harmonic 66.09 113.68   # SOURCE3 2
-    angle_coeff @angle:ca-os-nd harmonic 66.09 113.68   # SOURCE3 2
-    angle_coeff @angle:ca-os-p5 harmonic 77.96 123.42   # SOURCE4 54 1.1358
-    angle_coeff @angle:ca-os-s6 harmonic 63.95 116.97   # SOURCE4 15 0.9514
-    angle_coeff @angle:c-os-c2 harmonic 64.91 118.02   # SOURCE4 7 0.3666
-    angle_coeff @angle:c-os-c3 harmonic 63.63 115.14   # SOURCE3 17 1.8967
-    angle_coeff @angle:c-os-c harmonic 64.54 120.64   # SOURCE4 7 1.5114
-    angle_coeff @angle:c-os-ca harmonic 63.75 120.87   # SOURCE4 257 1.7209
-    angle_coeff @angle:c-os-cc harmonic 64.15 119.62   # SOURCE3 5 6.0675
-    angle_coeff @angle:cc-os-cc harmonic 67.27 106.69   # CORR 252
-    angle_coeff @angle:cc-os-cd harmonic 63.80 118.62   # SOURCE4 14 1.9764
-    angle_coeff @angle:c-os-cd harmonic 64.15 119.62   # SOURCE3 5 6.0675
-    angle_coeff @angle:cc-os-na harmonic 65.51 111.66   # SOURCE3 28 4.1343
-    angle_coeff @angle:cc-os-nc harmonic 68.12 107.23   # SOURCE3 6 2.7507
-    angle_coeff @angle:cc-os-os harmonic 66.27 108.47   # SOURCE3 2 0.0000
-    angle_coeff @angle:cc-os-ss harmonic 59.85 119.59   # SOURCE3 1 0.0000
-    angle_coeff @angle:c-os-cy harmonic 71.75 91.10   # SOURCE3 2 0.0155
-    angle_coeff @angle:cd-os-cd harmonic 67.27 106.69   # CORR 252
-    angle_coeff @angle:cd-os-na harmonic 65.51 111.66   # SOURCE3 28 4.1343
-    angle_coeff @angle:cd-os-nd harmonic 68.12 107.23   # SOURCE3 6 2.7507
-    angle_coeff @angle:cd-os-os harmonic 66.27 108.47   # SOURCE3 2 same_as_cc-os-os
-    angle_coeff @angle:cd-os-ss harmonic 59.85 119.59   # SOURCE3 1 same_as_cc-os-ss
-    angle_coeff @angle:cl-os-cl harmonic 52.29 110.76   # SOURCE3 2 0.0000
-    angle_coeff @angle:c-os-n2 harmonic 66.95 112.08   # SOURCE4 6 0.1154
-    angle_coeff @angle:c-os-n harmonic 66.83 112.10   # SOURCE4 6 0.6163
-    angle_coeff @angle:c-os-oh harmonic 66.50 110.50   # SOURCE3 1 0.0000
-    angle_coeff @angle:c-os-os harmonic 66.25 110.28   # SOURCE4 10 1.3612
-    angle_coeff @angle:c-os-p5 harmonic 78.89 122.10   # SOURCE4 5 0.5870
-    angle_coeff @angle:c-os-sy harmonic 61.85 113.49   # SOURCE3 1 0.0000
-    angle_coeff @angle:cx-os-cx harmonic 85.27 61.82   # SOURCE4 107 0.1793
-    angle_coeff @angle:cx-os-n harmonic 88.98 59.99   # SOURCE3 1 0.0000
-    angle_coeff @angle:cx-os-os harmonic 90.38 56.52   # SOURCE3 2 0.0000
-    angle_coeff @angle:cy-os-cy harmonic 68.81 93.40   # SOURCE2 2 1.4000
-    angle_coeff @angle:f-os-f harmonic 63.94 103.30   # SOURCE2 1 0.0000
-    angle_coeff @angle:f-os-os harmonic 63.94 109.50   # SOURCE2 1 0.0000
-    angle_coeff @angle:i-os-i harmonic 58.06 115.67   # SOURCE3 1 0.0000
-    angle_coeff @angle:n1-os-n1 harmonic 70.28 117.79   # HF/6-31G* 1
-    angle_coeff @angle:n2-os-n2 harmonic 68.76 106.83   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-os-s6 harmonic 66.63 111.30   # SOURCE4 7 0.5651
-    angle_coeff @angle:n3-os-n3 harmonic 67.76 104.88   # SOURCE3 1 0.0000
-    angle_coeff @angle:n4-os-n4 harmonic 65.66 114.68   # SOURCE3 1 0.0000
-    angle_coeff @angle:na-os-na harmonic 66.10 109.59   # SOURCE3 1 0.0000
-    angle_coeff @angle:na-os-ss harmonic 64.75 104.34   # SOURCE3 1 0.0000
-    angle_coeff @angle:nc-os-nc harmonic 68.17 110.40   # SOURCE2 1 0.0000
-    angle_coeff @angle:nc-os-ss harmonic 63.38 110.97   # SOURCE3 1 0.0000
-    angle_coeff @angle:nd-os-nd harmonic 68.17 110.40   # SOURCE2 1 same_as_nc-os-nc
-    angle_coeff @angle:nd-os-ss harmonic 63.38 110.97   # SOURCE3 1 same_as_nc-os-ss
-    angle_coeff @angle:nh-os-nh harmonic 67.81 108.29   # SOURCE3 1 0.0000
-    angle_coeff @angle:n-os-n harmonic 68.08 108.31   # SOURCE3 1 0.0000
-    angle_coeff @angle:no-os-no harmonic 66.40 111.86   # SOURCE3 1 0.0000
-    angle_coeff @angle:n-os-s6 harmonic 65.87 113.62   # SOURCE4 5 0.0928
-    angle_coeff @angle:o-os-o harmonic 62.76 114.68   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-os-p2 harmonic 103.59 120.02   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-os-p5 harmonic 108.26 107.86   # SOURCE3 1 0.0000
-    angle_coeff @angle:p3-os-p3 harmonic 96.17 121.22   # SOURCE3 1 0.0000
-    angle_coeff @angle:p3-os-py harmonic 105.11 105.58   # SOURCE3 1 0.0000
-    angle_coeff @angle:p5-os-p5 harmonic 99.18 126.25   # SOURCE3 1 0.0000
-    angle_coeff @angle:s4-os-s4 harmonic 62.09 111.63   # SOURCE3 1 0.0000
-    angle_coeff @angle:s6-os-s6 harmonic 64.77 119.07   # SOURCE3 2 0.4318
-    angle_coeff @angle:sh-os-sh harmonic 61.15 118.95   # SOURCE3 1 0.0000
-    angle_coeff @angle:s-os-s harmonic 56.98 118.08   # SOURCE3 1 0.0000
-    angle_coeff @angle:ss-os-ss harmonic 60.82 115.64   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-p2-br harmonic 40.68 108.60   # SOURCE3 1
-    angle_coeff @angle:br-p2-c2 harmonic 39.43 102.32   # SOURCE3 2 0.0146
-    angle_coeff @angle:br-p2-n2 harmonic 40.42 103.33   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-p2-o harmonic 39.43 110.87   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-p2-p2 harmonic 50.16 115.46   # SOURCE3 4 7.8622
-    angle_coeff @angle:br-p2-s harmonic 40.59 110.52   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-p2-c1 harmonic 39.20 99.04   # SOURCE3 1
-    angle_coeff @angle:c1-p2-c2 harmonic 39.82 101.29   # SOURCE3 1
-    angle_coeff @angle:c1-p2-n2 harmonic 41.36 101.79   # SOURCE3 1
-    angle_coeff @angle:c1-p2-o harmonic 41.32 107.62   # SOURCE3 1
-    angle_coeff @angle:c1-p2-p2 harmonic 53.31 99.54   # SOURCE3 1
-    angle_coeff @angle:c1-p2-s harmonic 41.00 105.90   # SOURCE3 1
-    angle_coeff @angle:c2-p2-c2 harmonic 40.45 104.50   # SOURCE3 1
-    angle_coeff @angle:c2-p2-c3 harmonic 38.60 101.90   # SOURCE3 4 0.1132
-    angle_coeff @angle:c2-p2-ca harmonic 38.79 101.95   # SOURCE3 1
-    angle_coeff @angle:c2-p2-cl harmonic 35.61 102.72   # SOURCE3 2 0.0000
-    angle_coeff @angle:c2-p2-f harmonic 41.60 103.47   # SOURCE3 2 0.0136
-    angle_coeff @angle:c2-p2-hp harmonic 30.13 97.19   # SOURCE3 3 0.0216
-    angle_coeff @angle:c2-p2-i harmonic 33.85 101.94   # SOURCE3 2 0.0368
-    angle_coeff @angle:c2-p2-n2 harmonic 43.20 99.88   # SOURCE3 1
-    angle_coeff @angle:c2-p2-n3 harmonic 41.99 101.80   # SOURCE3 1
-    angle_coeff @angle:c2-p2-n4 harmonic 39.07 98.26   # SOURCE3 6 0.1522
-    angle_coeff @angle:c2-p2-n harmonic 40.89 103.28   # SOURCE3 4 3.3113
-    angle_coeff @angle:c2-p2-na harmonic 40.54 103.99   # SOURCE3 8 1.6834
-    angle_coeff @angle:c2-p2-nh harmonic 41.20 105.17   # SOURCE3 8 0.8263
-    angle_coeff @angle:c2-p2-no harmonic 41.91 97.97   # SOURCE3 3 0.4175
-    angle_coeff @angle:c2-p2-o harmonic 41.51 115.16   # SOURCE3 1
-    angle_coeff @angle:c2-p2-oh harmonic 42.50 102.89   # SOURCE3 3 0.8191
-    angle_coeff @angle:c2-p2-os harmonic 43.35 102.12   # SOURCE3 4 0.8783
-    angle_coeff @angle:c2-p2-p2 harmonic 54.72 99.56   # SOURCE3 1
-    angle_coeff @angle:c2-p2-p3 harmonic 48.11 99.27   # SOURCE3 4 1.1590
-    angle_coeff @angle:c2-p2-p4 harmonic 48.19 96.94   # SOURCE3 1
-    angle_coeff @angle:c2-p2-p5 harmonic 48.01 97.61   # SOURCE3 1
-    angle_coeff @angle:c2-p2-s4 harmonic 38.27 95.15   # SOURCE3 1
-    angle_coeff @angle:c2-p2-s6 harmonic 38.35 95.51   # SOURCE3 1
-    angle_coeff @angle:c2-p2-s harmonic 42.19 105.53   # SOURCE3 1
-    angle_coeff @angle:c2-p2-sh harmonic 40.19 101.49   # SOURCE3 3 0.0057
-    angle_coeff @angle:c2-p2-ss harmonic 40.19 101.81   # SOURCE3 4 0.5883
-    angle_coeff @angle:c3-p2-c3 harmonic 37.36 99.30   # SOURCE3 1
-    angle_coeff @angle:c3-p2-n2 harmonic 40.30 100.82   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-p2-o harmonic 40.10 106.72   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-p2-os harmonic 40.68 101.34   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-p2-p2 harmonic 51.78 100.48   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-p2-s harmonic 40.04 105.68   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-p2-ca harmonic 37.59 99.70   # SOURCE3 1
-    angle_coeff @angle:ca-p2-n2 harmonic 40.53 100.82   # SOURCE3 1
-    angle_coeff @angle:ca-p2-n harmonic 41.68 89.97   # SOURCE3 1
-    angle_coeff @angle:ca-p2-na harmonic 41.69 89.21   # SOURCE3 1
-    angle_coeff @angle:ca-p2-o harmonic 40.31 106.88   # SOURCE3 1
-    angle_coeff @angle:ca-p2-s harmonic 39.79 107.93   # SOURCE3 1
-    angle_coeff @angle:c-p2-c2 harmonic 38.89 97.30   # SOURCE3 1
-    angle_coeff @angle:c-p2-c harmonic 38.29 90.10   # SOURCE3 1
-    angle_coeff @angle:ce-p2-o harmonic 40.63 107.44   # SOURCE3 1
-    angle_coeff @angle:ce-p2-s harmonic 40.55 105.54   # SOURCE3 1
-    angle_coeff @angle:cf-p2-o harmonic 40.63 107.44   # SOURCE3 1 same_as_ce-p2-o
-    angle_coeff @angle:cf-p2-s harmonic 40.55 105.54   # SOURCE3 1 same_as_ce-p2-s
-    angle_coeff @angle:cl-p2-cl harmonic 32.00 108.70   # SOURCE3 1
-    angle_coeff @angle:cl-p2-n2 harmonic 36.67 103.38   # SOURCE3 1 0.0000
-    angle_coeff @angle:cl-p2-o harmonic 36.00 110.57   # SOURCE3 1 0.0000
-    angle_coeff @angle:cl-p2-p2 harmonic 47.78 103.11   # SOURCE3 1 0.0000
-    angle_coeff @angle:cl-p2-s harmonic 36.62 110.11   # SOURCE3 1 0.0000
-    angle_coeff @angle:f-p2-f harmonic 42.20 107.10   # SOURCE3 1
-    angle_coeff @angle:f-p2-n2 harmonic 43.59 103.57   # SOURCE3 1 0.0000
-    angle_coeff @angle:f-p2-o harmonic 43.81 110.61   # SOURCE3 1 0.0000
-    angle_coeff @angle:f-p2-p2 harmonic 54.54 103.48   # SOURCE3 1 0.0000
-    angle_coeff @angle:f-p2-s harmonic 41.15 114.71   # SOURCE3 2 5.2794
-    angle_coeff @angle:hp-p2-hp harmonic 22.84 98.76   # SOURCE3 1
-    angle_coeff @angle:hp-p2-n1 harmonic 31.08 95.18   # SOURCE3 2 1.5708
-    angle_coeff @angle:hp-p2-n2 harmonic 32.08 95.54   # SOURCE3 19 4.7352
-    angle_coeff @angle:hp-p2-ne harmonic 31.94 100.10   # SOURCE3 14 6.1290
-    angle_coeff @angle:hp-p2-nf harmonic 31.94 100.10   # SOURCE3 14 same_as_hp-p2-ne
-    angle_coeff @angle:hp-p2-o harmonic 32.04 105.58   # SOURCE3 1 0.0000
-    angle_coeff @angle:hp-p2-p2 harmonic 38.16 101.88   # SOURCE3 27 12.9535
-    angle_coeff @angle:hp-p2-p4 harmonic 32.69 94.51   # SOURCE3 1 0.0000
-    angle_coeff @angle:hp-p2-p5 harmonic 33.66 89.07   # SOURCE3 1 0.0000
-    angle_coeff @angle:hp-p2-pe harmonic 37.56 97.25   # SOURCE3 16 8.8916
-    angle_coeff @angle:hp-p2-pf harmonic 37.56 97.25   # SOURCE3 16 same_as_hp-p2-pe
-    angle_coeff @angle:hp-p2-s4 harmonic 26.33 89.99   # SOURCE3 1 0.0000
-    angle_coeff @angle:hp-p2-s harmonic 30.26 102.52   # SOURCE3 1 0.0000
-    angle_coeff @angle:hp-p2-s6 harmonic 26.74 88.13   # SOURCE3 1 0.0000
-    angle_coeff @angle:i-p2-i harmonic 35.75 104.16   # SOURCE3 1
-    angle_coeff @angle:i-p2-n2 harmonic 34.63 101.77   # SOURCE3 1 0.0000
-    angle_coeff @angle:i-p2-o harmonic 33.34 109.51   # SOURCE3 1 0.0000
-    angle_coeff @angle:i-p2-p2 harmonic 46.22 102.63   # SOURCE3 1 0.0000
-    angle_coeff @angle:i-p2-s harmonic 35.18 110.60   # SOURCE3 1 0.0000
-    angle_coeff @angle:n1-p2-n1 harmonic 46.52 86.22   # HF/6-31G* 1
-    angle_coeff @angle:n2-p2-n2 harmonic 45.62 98.00   # SOURCE3 1
-    angle_coeff @angle:n2-p2-n3 harmonic 44.14 100.42   # SOURCE3 1
-    angle_coeff @angle:n2-p2-n4 harmonic 41.53 93.42   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-p2-na harmonic 42.63 102.03   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-p2-nh harmonic 43.69 101.87   # SOURCE3 2 0.8491
-    angle_coeff @angle:n2-p2-no harmonic 43.64 98.12   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-p2-o harmonic 43.53 115.34   # SOURCE3 1
-    angle_coeff @angle:n2-p2-oh harmonic 43.02 109.72   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-p2-os harmonic 45.35 102.29   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-p2-p3 harmonic 49.55 99.51   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-p2-p4 harmonic 48.48 101.73   # SOURCE3 1
-    angle_coeff @angle:n2-p2-p5 harmonic 50.50 93.68   # SOURCE3 1
-    angle_coeff @angle:n2-p2-s4 harmonic 38.89 97.83   # SOURCE3 1
-    angle_coeff @angle:n2-p2-s6 harmonic 38.99 98.14   # SOURCE3 1
-    angle_coeff @angle:n2-p2-s harmonic 42.45 112.94   # SOURCE3 1
-    angle_coeff @angle:n2-p2-sh harmonic 41.75 100.82   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-p2-ss harmonic 41.64 101.76   # SOURCE3 1 0.0000
-    angle_coeff @angle:n3-p2-n3 harmonic 42.10 106.30   # SOURCE3 1
-    angle_coeff @angle:n3-p2-o harmonic 44.16 106.83   # SOURCE3 1
-    angle_coeff @angle:n3-p2-p2 harmonic 55.78 100.58   # SOURCE3 1
-    angle_coeff @angle:n3-p2-s harmonic 43.18 105.75   # SOURCE3 1
-    angle_coeff @angle:n4-p2-n4 harmonic 39.61 88.80   # SOURCE3 1
-    angle_coeff @angle:n4-p2-o harmonic 40.67 101.36   # SOURCE3 1 0.0000
-    angle_coeff @angle:n4-p2-p2 harmonic 52.72 96.53   # SOURCE3 1 0.0000
-    angle_coeff @angle:n4-p2-s harmonic 40.06 104.98   # SOURCE3 1 0.0000
-    angle_coeff @angle:na-p2-na harmonic 40.23 106.10   # SOURCE3 1
-    angle_coeff @angle:na-p2-o harmonic 42.71 107.46   # SOURCE3 1 0.0000
-    angle_coeff @angle:na-p2-s harmonic 41.81 108.15   # SOURCE3 1 0.0000
-    angle_coeff @angle:ne-p2-o harmonic 45.72 107.71   # SOURCE3 1
-    angle_coeff @angle:ne-p2-s harmonic 44.34 105.50   # SOURCE3 1
-    angle_coeff @angle:nf-p2-o harmonic 45.72 107.71   # SOURCE3 1 same_as_ne-p2-o
-    angle_coeff @angle:nf-p2-s harmonic 44.34 105.50   # SOURCE3 1 same_as_ne-p2-s
-    angle_coeff @angle:nh-p2-nh harmonic 42.33 104.00   # SOURCE3 1
-    angle_coeff @angle:nh-p2-o harmonic 43.75 108.11   # SOURCE3 2 0.6773
-    angle_coeff @angle:nh-p2-p2 harmonic 53.77 107.73   # SOURCE3 3 3.1678
-    angle_coeff @angle:nh-p2-s harmonic 42.31 109.62   # SOURCE3 2 1.7725
-    angle_coeff @angle:n-p2-n2 harmonic 43.55 98.85   # SOURCE3 1 0.0000
-    angle_coeff @angle:n-p2-o harmonic 43.46 105.08   # SOURCE3 1 0.0000
-    angle_coeff @angle:no-p2-no harmonic 42.08 98.20   # SOURCE3 1
-    angle_coeff @angle:no-p2-o harmonic 43.42 104.87   # SOURCE3 1 0.0000
-    angle_coeff @angle:no-p2-p2 harmonic 52.75 108.57   # SOURCE3 3 8.2121
-    angle_coeff @angle:no-p2-s harmonic 41.76 109.06   # SOURCE3 2 5.4074
-    angle_coeff @angle:n-p2-p2 harmonic 54.46 102.12   # SOURCE3 1 0.0000
-    angle_coeff @angle:n-p2-s harmonic 41.20 112.34   # SOURCE3 1 0.0000
-    angle_coeff @angle:oh-p2-oh harmonic 44.96 100.10   # SOURCE3 1
-    angle_coeff @angle:oh-p2-p2 harmonic 54.71 107.82   # SOURCE3 2 2.6708
-    angle_coeff @angle:oh-p2-s harmonic 43.05 109.75   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-p2-o harmonic 44.39 119.96   # SOURCE3 1
-    angle_coeff @angle:o-p2-oh harmonic 44.33 110.46   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-p2-os harmonic 45.59 108.81   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-p2-p2 harmonic 54.57 114.23   # SOURCE3 1
-    angle_coeff @angle:o-p2-p3 harmonic 48.45 106.69   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-p2-p4 harmonic 48.42 104.37   # SOURCE3 1
-    angle_coeff @angle:o-p2-p5 harmonic 48.37 104.49   # SOURCE3 1
-    angle_coeff @angle:o-p2-pe harmonic 46.73 145.96   # SOURCE3 1
-    angle_coeff @angle:o-p2-pf harmonic 46.73 145.96   # SOURCE3 1 same_as_o-p2-pe
-    angle_coeff @angle:o-p2-s4 harmonic 37.68 106.59   # SOURCE3 1
-    angle_coeff @angle:o-p2-s6 harmonic 38.12 105.04   # SOURCE3 1
-    angle_coeff @angle:o-p2-s harmonic 42.77 117.42   # SOURCE3 1
-    angle_coeff @angle:o-p2-sh harmonic 40.81 109.60   # SOURCE3 1 0.0000
-    angle_coeff @angle:os-p2-os harmonic 47.01 98.30   # SOURCE3 1
-    angle_coeff @angle:os-p2-p2 harmonic 57.14 101.46   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-p2-ss harmonic 40.89 109.60   # SOURCE3 1 0.0000
-    angle_coeff @angle:os-p2-s harmonic 43.89 108.47   # SOURCE3 3 1.7065
-    angle_coeff @angle:p2-p2-n2 harmonic 57.57 97.40   # SOURCE3 1
-    angle_coeff @angle:p2-p2-p3 harmonic 64.09 101.73   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-p2-p4 harmonic 63.42 101.98   # SOURCE3 1
-    angle_coeff @angle:p2-p2-p5 harmonic 64.24 99.33   # SOURCE3 1
-    angle_coeff @angle:p2-p2-s4 harmonic 51.53 95.73   # SOURCE3 1
-    angle_coeff @angle:p2-p2-s6 harmonic 51.64 95.95   # SOURCE3 1
-    angle_coeff @angle:p2-p2-s harmonic 54.52 111.28   # SOURCE3 1
-    angle_coeff @angle:p2-p2-sh harmonic 50.78 113.94   # SOURCE3 3 8.5009
-    angle_coeff @angle:p3-p2-p3 harmonic 59.88 101.00   # SOURCE3 1
-    angle_coeff @angle:p3-p2-s harmonic 48.09 113.28   # SOURCE3 2 6.7035
-    angle_coeff @angle:p4-p2-s harmonic 49.75 103.89   # SOURCE3 1
-    angle_coeff @angle:p5-p2-p5 harmonic 62.82 89.40   # SOURCE3 1
-    angle_coeff @angle:p5-p2-s harmonic 50.38 101.21   # SOURCE3 1
-    angle_coeff @angle:pe-p2-s harmonic 54.45 106.35   # SOURCE3 1
-    angle_coeff @angle:pf-p2-s harmonic 54.45 106.35   # SOURCE3 1 same_as_pe-p2-s
-    angle_coeff @angle:s4-p2-s4 harmonic 39.97 85.30   # SOURCE3 1
-    angle_coeff @angle:s6-p2-s6 harmonic 37.42 98.20   # SOURCE3 1
-    angle_coeff @angle:sh-p2-sh harmonic 41.33 98.50   # SOURCE3 1
-    angle_coeff @angle:s-p2-s harmonic 44.19 106.60   # SOURCE3 1
-    angle_coeff @angle:s-p2-s4 harmonic 38.90 105.29   # SOURCE3 1
-    angle_coeff @angle:s-p2-s6 harmonic 38.73 106.93   # SOURCE3 1
-    angle_coeff @angle:s-p2-sh harmonic 40.82 110.73   # SOURCE3 2 0.0232
-    angle_coeff @angle:s-p2-ss harmonic 40.27 114.14   # SOURCE3 4 5.9223
-    angle_coeff @angle:ss-p2-ss harmonic 41.56 97.90   # SOURCE3 1
-    angle_coeff @angle:br-p3-br harmonic 41.27 103.54   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-p3-hp harmonic 26.94 96.36   # SOURCE3 4 0.6701
-    angle_coeff @angle:c1-p3-c1 harmonic 38.48 100.50   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-p3-f harmonic 40.73 96.90   # SOURCE2 1 0.0000
-    angle_coeff @angle:c1-p3-hp harmonic 28.14 97.67   # SOURCE3 2 0.0000
-    angle_coeff @angle:c2-p3-c2 harmonic 37.32 101.77   # SOURCE3 3 0.0000
-    angle_coeff @angle:c2-p3-hp harmonic 27.57 97.85   # SOURCE3 4 0.0000
-    angle_coeff @angle:c3-p3-c3 harmonic 37.51 99.66   # SOURCE3 40 0.9854
-    angle_coeff @angle:c3-p3-ca harmonic 37.29 101.94   # SOURCE3 2 0.0000
-    angle_coeff @angle:c3-p3-cl harmonic 35.74 99.89   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-p3-f harmonic 39.74 97.80   # SOURCE2 1 0.0000
-    angle_coeff @angle:c3-p3-hp harmonic 27.47 97.66   # SOURCE3 9 0.4096
-    angle_coeff @angle:c3-p3-n2 harmonic 39.87 96.55   # SOURCE3 2 0.0000
-    angle_coeff @angle:c3-p3-n3 harmonic 39.28 101.18   # SOURCE3 10 2.2338
-    angle_coeff @angle:c3-p3-n4 harmonic 38.58 96.94   # SOURCE3 6 0.4815
-    angle_coeff @angle:c3-p3-n harmonic 38.78 101.77   # SOURCE3 12 2.4449
-    angle_coeff @angle:c3-p3-na harmonic 39.16 100.17   # SOURCE3 4 0.0554
-    angle_coeff @angle:c3-p3-nh harmonic 38.65 104.50   # SOURCE3 2 0.0000
-    angle_coeff @angle:c3-p3-no harmonic 38.96 96.98   # SOURCE3 2 0.0000
-    angle_coeff @angle:c3-p3-o harmonic 39.33 111.67   # SOURCE3 28 5.3387
-    angle_coeff @angle:c3-p3-oh harmonic 40.60 98.21   # SOURCE3 2 0.0000
-    angle_coeff @angle:c3-p3-os harmonic 40.25 99.53   # SOURCE3 3 1.7678
-    angle_coeff @angle:c3-p3-p3 harmonic 45.77 100.31   # SOURCE3 18 2.1836
-    angle_coeff @angle:c3-p3-p5 harmonic 45.65 100.90   # SOURCE3 10 2.7070
-    angle_coeff @angle:c3-p3-s4 harmonic 37.94 98.88   # SOURCE3 8 6.2235
-    angle_coeff @angle:c3-p3-s6 harmonic 37.62 101.18   # SOURCE3 12 6.4536
-    angle_coeff @angle:c3-p3-sh harmonic 37.43 98.71   # SOURCE3 2 0.0000
-    angle_coeff @angle:c3-p3-ss harmonic 37.44 99.37   # SOURCE3 2 0.0000
-    angle_coeff @angle:ca-p3-ca harmonic 37.89 99.86   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-p3-hp harmonic 27.74 97.50   # SOURCE3 2 0.0000
-    angle_coeff @angle:c-p3-c3 harmonic 37.60 97.06   # SOURCE3 3 1.1490
-    angle_coeff @angle:c-p3-c harmonic 36.51 100.90   # SOURCE3 1 0.0000
-    angle_coeff @angle:c-p3-hp harmonic 27.15 96.55   # SOURCE3 6 0.5223
-    angle_coeff @angle:cl-p3-cl harmonic 33.91 102.82   # SOURCE3 1 0.0000
-    angle_coeff @angle:cl-p3-f harmonic 37.03 99.20   # SOURCE2 1 0.0000
-    angle_coeff @angle:cl-p3-hp harmonic 25.67 96.30   # SOURCE3 3 0.6203
-    angle_coeff @angle:c-p3-os harmonic 43.95 81.32   # SOURCE3 1 0.0000
-    angle_coeff @angle:cx-p3-hp harmonic 27.54 95.20   # SOURCE2 1 0.0000
-    angle_coeff @angle:f-p3-f harmonic 43.08 97.40   # SOURCE2 8 1.6636
-    angle_coeff @angle:f-p3-hp harmonic 30.56 96.41   # SOURCE3 2 0.0000
-    angle_coeff @angle:f-p3-n3 harmonic 41.86 100.60   # SOURCE2 1 0.0000
-    angle_coeff @angle:f-p3-os harmonic 42.42 102.20   # SOURCE2 1 0.0000
-    angle_coeff @angle:f-p3-p3 harmonic 47.13 97.20   # SOURCE2 1 0.0000
-    angle_coeff @angle:hp-p3-hp harmonic 22.02 95.52   # SOURCE3 44 2.4200
-    angle_coeff @angle:hp-p3-i harmonic 23.42 96.19   # SOURCE3 4 0.6454
-    angle_coeff @angle:hp-p3-n1 harmonic 31.27 92.98   # HF/6-31G* 1
-    angle_coeff @angle:hp-p3-n2 harmonic 29.07 98.28   # SOURCE3 10 1.8860
-    angle_coeff @angle:hp-p3-n3 harmonic 30.10 94.46   # SOURCE3 2 0.0000
-    angle_coeff @angle:hp-p3-n4 harmonic 28.34 93.21   # SOURCE3 2 0.0000
-    angle_coeff @angle:hp-p3-n harmonic 29.47 95.15   # SOURCE3 2 0.0000
-    angle_coeff @angle:hp-p3-na harmonic 29.25 97.27   # SOURCE3 12 0.9318
-    angle_coeff @angle:hp-p3-nh harmonic 30.16 94.10   # SOURCE3 2 0.0000
-    angle_coeff @angle:hp-p3-no harmonic 28.83 93.06   # SOURCE3 2 0.0000
-    angle_coeff @angle:hp-p3-o harmonic 32.01 101.02   # SOURCE3 2 0.0000
-    angle_coeff @angle:hp-p3-oh harmonic 30.73 95.95   # SOURCE3 2 0.0000
-    angle_coeff @angle:hp-p3-os harmonic 30.39 97.35   # SOURCE3 6 2.8326
-    angle_coeff @angle:hp-p3-p2 harmonic 32.41 99.11   # SOURCE3 16 4.3022
-    angle_coeff @angle:hp-p3-p3 harmonic 32.07 95.52   # SOURCE3 4 0.0844
-    angle_coeff @angle:hp-p3-p4 harmonic 31.97 95.95   # SOURCE3 6 0.0489
-    angle_coeff @angle:hp-p3-p5 harmonic 32.08 95.54   # SOURCE3 2 0.0000
-    angle_coeff @angle:hp-p3-s4 harmonic 26.89 95.49   # SOURCE3 2 0.0000
-    angle_coeff @angle:hp-p3-s6 harmonic 27.38 92.95   # SOURCE3 2 0.0000
-    angle_coeff @angle:hp-p3-sh harmonic 26.51 94.21   # SOURCE3 2 0.0000
-    angle_coeff @angle:hp-p3-ss harmonic 26.59 94.61   # SOURCE3 2 0.0000
-    angle_coeff @angle:i-p3-i harmonic 36.63 105.25   # SOURCE3 1 0.0000
-    angle_coeff @angle:n1-p3-n1 harmonic 45.91 90.44   # HF/6-31G* 1
-    angle_coeff @angle:n2-p3-n2 harmonic 40.40 103.46   # SOURCE3 1 0.0000
-    angle_coeff @angle:n3-p3-n3 harmonic 39.27 113.80   # SOURCE3 1 0.0000
-    angle_coeff @angle:n3-p3-o harmonic 43.04 107.10   # SOURCE3 4 0.0000
-    angle_coeff @angle:n3-p3-oh harmonic 43.13 98.36   # SOURCE3 1
-    angle_coeff @angle:n4-p3-n4 harmonic 38.45 100.53   # SOURCE3 1 0.0000
-    angle_coeff @angle:na-p3-na harmonic 39.91 106.22   # SOURCE3 1
-    angle_coeff @angle:nh-p3-nh harmonic 40.11 109.11   # SOURCE3 1 0.0000
-    angle_coeff @angle:n-p3-n harmonic 40.04 104.58   # SOURCE3 1
-    angle_coeff @angle:n-p3-o harmonic 42.80 104.99   # SOURCE3 4 0.0000
-    angle_coeff @angle:no-p3-no harmonic 39.64 98.33   # SOURCE3 1 0.0000
-    angle_coeff @angle:oh-p3-oh harmonic 42.77 104.48   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-p3-o harmonic 43.78 122.18   # SOURCE3 2 7.8556
-    angle_coeff @angle:o-p3-p3 harmonic 45.09 116.74   # SOURCE3 14 0.7525
-    angle_coeff @angle:o-p3-p5 harmonic 46.98 107.62   # SOURCE3 4 0.0000
-    angle_coeff @angle:o-p3-s4 harmonic 38.63 110.70   # SOURCE3 4 0.7259
-    angle_coeff @angle:o-p3-s6 harmonic 39.52 106.66   # SOURCE3 6 3.4017
-    angle_coeff @angle:os-p3-os harmonic 42.11 106.65   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-p3-p2 harmonic 59.12 103.58   # SOURCE3 1 0.0000
-    angle_coeff @angle:p3-p3-p3 harmonic 57.00 105.31   # SOURCE3 4 3.5864
-    angle_coeff @angle:p4-p3-p4 harmonic 58.70 99.09   # SOURCE3 1
-    angle_coeff @angle:p5-p3-p5 harmonic 58.78 99.10   # SOURCE3 1 0.0000
-    angle_coeff @angle:s4-p3-s4 harmonic 39.08 98.26   # SOURCE3 1 0.0000
-    angle_coeff @angle:s6-p3-s6 harmonic 39.36 97.78   # SOURCE3 1 0.0000
-    angle_coeff @angle:sh-p3-sh harmonic 36.56 107.58   # SOURCE3 1 0.0000
-    angle_coeff @angle:s-p3-s harmonic 34.08 131.32   # SOURCE3 1
-    angle_coeff @angle:ss-p3-ss harmonic 36.47 109.24   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-p4-br harmonic 41.07 110.41   # SOURCE3 1
-    angle_coeff @angle:br-p4-o harmonic 37.80 124.80   # SOURCE3 1
-    angle_coeff @angle:c2-p4-c2 harmonic 37.13 104.21   # SOURCE3 1
-    angle_coeff @angle:c2-p4-hp harmonic 27.68 99.50   # SOURCE3 2 0.0000
-    angle_coeff @angle:c2-p4-o harmonic 39.43 113.59   # SOURCE3 1
-    angle_coeff @angle:c3-p4-c3 harmonic 37.20 102.55   # SOURCE3 4 0.0192
-    angle_coeff @angle:c3-p4-n2 harmonic 39.09 103.17   # SOURCE3 1
-    angle_coeff @angle:c3-p4-n3 harmonic 39.50 102.37   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-p4-n4 harmonic 37.54 99.57   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-p4-n harmonic 38.98 103.26   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-p4-na harmonic 37.92 117.67   # SOURCE3 5 19.0404
-    angle_coeff @angle:c3-p4-nh harmonic 39.33 102.79   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-p4-no harmonic 38.24 99.80   # SOURCE3 3 0.2151
-    angle_coeff @angle:c3-p4-o harmonic 38.77 116.44   # SOURCE3 25 2.6494
-    angle_coeff @angle:c3-p4-oh harmonic 41.01 98.56   # SOURCE3 2 0.4558
-    angle_coeff @angle:c3-p4-os harmonic 41.17 98.01   # SOURCE3 2 0.0931
-    angle_coeff @angle:c3-p4-p2 harmonic 44.43 109.27   # SOURCE3 1
-    angle_coeff @angle:c3-p4-p3 harmonic 45.09 103.53   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-p4-p4 harmonic 48.14 102.12   # SOURCE3 1
-    angle_coeff @angle:c3-p4-p5 harmonic 44.64 104.15   # SOURCE3 1
-    angle_coeff @angle:c3-p4-sh harmonic 37.43 100.17   # SOURCE3 2 0.0815
-    angle_coeff @angle:c3-p4-ss harmonic 37.38 101.19   # SOURCE3 1
-    angle_coeff @angle:ca-p4-ca harmonic 36.83 107.77   # SOURCE3 1
-    angle_coeff @angle:ca-p4-o harmonic 40.03 111.64   # SOURCE3 1
-    angle_coeff @angle:cl-p4-cl harmonic 33.80 103.51   # SOURCE3 1 0.0000
-    angle_coeff @angle:cl-p4-o harmonic 36.03 116.53   # SOURCE3 2 0.0000
-    angle_coeff @angle:hp-p4-hp harmonic 22.57 99.21   # SOURCE3 4 6.4572
-    angle_coeff @angle:hp-p4-n1 harmonic 30.24 99.91   # HF/6-31G* 1
-    angle_coeff @angle:hp-p4-o harmonic 31.44 109.35   # SOURCE3 6 10.8284
-    angle_coeff @angle:hp-p4-p3 harmonic 31.40 98.96   # SOURCE3 4 0.0000
-    angle_coeff @angle:hp-p4-s harmonic 24.32 110.24   # SOURCE3 4 4.1081
-    angle_coeff @angle:i-p4-i harmonic 38.53 113.22   # SOURCE3 2 6.7916
-    angle_coeff @angle:i-p4-o harmonic 37.71 110.22   # SOURCE3 4 9.7726
-    angle_coeff @angle:n1-p4-n1 harmonic 43.01 100.61   # HF/6-31G* 1
-    angle_coeff @angle:n1-p4-o harmonic 42.53 114.59   # HF/6-31G* 1
-    angle_coeff @angle:n2-p4-n2 harmonic 41.52 102.54   # SOURCE3 1
-    angle_coeff @angle:n2-p4-o harmonic 40.81 120.28   # SOURCE3 1
-    angle_coeff @angle:n3-p4-o harmonic 42.50 113.27   # SOURCE3 1 0.0000
-    angle_coeff @angle:n4-p4-o harmonic 39.56 107.61   # SOURCE3 1 0.0000
-    angle_coeff @angle:na-p4-o harmonic 45.17 110.60   # SOURCE3 5 1.3133
-    angle_coeff @angle:nh-p4-nh harmonic 43.52 95.30   # SOURCE3 1 0.0000
-    angle_coeff @angle:nh-p4-o harmonic 41.87 115.86   # SOURCE3 3 3.2712
-    angle_coeff @angle:n-p4-o harmonic 41.05 117.99   # SOURCE3 1 0.0000
-    angle_coeff @angle:no-p4-o harmonic 39.42 114.69   # SOURCE3 3 0.1070
-    angle_coeff @angle:oh-p4-oh harmonic 45.67 95.71   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-p4-o harmonic 45.06 117.22   # SOURCE3 6 2.7792
-    angle_coeff @angle:o-p4-oh harmonic 42.88 117.39   # SOURCE3 4 1.0083
-    angle_coeff @angle:o-p4-os harmonic 43.10 116.67   # SOURCE3 4 0.6923
-    angle_coeff @angle:o-p4-p2 harmonic 44.91 121.35   # SOURCE3 1
-    angle_coeff @angle:o-p4-p3 harmonic 45.60 114.00   # SOURCE3 3 0.6663
-    angle_coeff @angle:o-p4-p4 harmonic 48.81 116.43   # SOURCE3 1
-    angle_coeff @angle:o-p4-p5 harmonic 46.05 109.76   # SOURCE3 1
-    angle_coeff @angle:o-p4-s4 harmonic 35.77 112.19   # SOURCE3 1
-    angle_coeff @angle:o-p4-s6 harmonic 35.22 113.89   # SOURCE3 1
-    angle_coeff @angle:o-p4-s harmonic 37.34 112.78   # SOURCE3 2 0.0000
-    angle_coeff @angle:o-p4-sh harmonic 36.99 118.09   # SOURCE3 1
-    angle_coeff @angle:os-p4-os harmonic 44.74 100.34   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-p4-ss harmonic 37.47 116.14   # SOURCE3 4 1.0636
-    angle_coeff @angle:p2-p4-p2 harmonic 56.48 110.71   # SOURCE3 1
-    angle_coeff @angle:p3-p4-p3 harmonic 54.50 114.98   # SOURCE3 1 0.0000
-    angle_coeff @angle:p4-p4-p4 harmonic 61.44 107.38   # SOURCE3 1
-    angle_coeff @angle:p5-p4-p5 harmonic 55.76 107.78   # SOURCE3 1
-    angle_coeff @angle:s4-p4-s4 harmonic 36.61 96.24   # SOURCE3 1
-    angle_coeff @angle:s6-p4-s6 harmonic 35.22 102.36   # SOURCE3 1
-    angle_coeff @angle:sh-p4-sh harmonic 38.45 98.81   # SOURCE3 1 0.0000
-    angle_coeff @angle:s-p4-s harmonic 36.54 106.30   # SOURCE3 2 25.0119
-    angle_coeff @angle:ss-p4-ss harmonic 37.60 104.41   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-p5-br harmonic 41.96 103.38   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-p5-o harmonic 39.04 114.65   # SOURCE3 3 1.0910
-    angle_coeff @angle:br-p5-oh harmonic 40.90 102.92   # SOURCE3 4 0.5468
-    angle_coeff @angle:c1-p5-c1 harmonic 38.83 102.89   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-p5-o harmonic 40.32 115.77   # SOURCE3 2 0.0000
-    angle_coeff @angle:c1-p5-oh harmonic 41.43 102.79   # SOURCE3 2 0.0000
-    angle_coeff @angle:c2-p5-c2 harmonic 35.85 106.56   # SOURCE3 1
-    angle_coeff @angle:c2-p5-o harmonic 39.62 109.24   # SOURCE4 7 2.2628
-    angle_coeff @angle:c2-p5-oh harmonic 40.04 101.69   # SOURCE3 1
-    angle_coeff @angle:c2-p5-os harmonic 39.90 103.34   # SOURCE3 1
-    angle_coeff @angle:c3-p5-c3 harmonic 36.95 106.23   # SOURCE3 14 2.6389
-    angle_coeff @angle:c3-p5-hp harmonic 27.05 103.62   # SOURCE4 7 1.1616
-    angle_coeff @angle:c3-p5-n3 harmonic 40.01 102.76   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-p5-o harmonic 39.91 112.50   # SOURCE3 23 4.4203
-    angle_coeff @angle:c3-p5-oh harmonic 40.83 101.56   # SOURCE3 17 2.1803
-    angle_coeff @angle:c3-p5-os harmonic 41.20 100.77   # SOURCE4 51 2.0928
-    angle_coeff @angle:c3-p5-p4 harmonic 44.32 106.27   # SOURCE3 1
-    angle_coeff @angle:c3-p5-s harmonic 37.51 113.40   # SOURCE3 4 2.0067
-    angle_coeff @angle:c3-p5-ss harmonic 36.91 103.76   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-p5-ca harmonic 37.10 107.53   # SOURCE3 1
-    angle_coeff @angle:ca-p5-o harmonic 39.95 113.98   # SOURCE3 1
-    angle_coeff @angle:ca-p5-oh harmonic 41.04 101.77   # SOURCE3 1
-    angle_coeff @angle:ca-p5-os harmonic 40.86 103.75   # SOURCE3 1
-    angle_coeff @angle:c-p5-c harmonic 35.96 104.16   # SOURCE3 1
-    angle_coeff @angle:cl-p5-cl harmonic 33.77 103.70   # SOURCE2 1 0.0000
-    angle_coeff @angle:cl-p5-o harmonic 36.29 115.32   # SOURCE3 2 0.0000
-    angle_coeff @angle:cl-p5-oh harmonic 37.85 102.44   # SOURCE3 2 0.0000
-    angle_coeff @angle:c-p5-o harmonic 39.74 107.19   # SOURCE4 16 0.5711
-    angle_coeff @angle:c-p5-oh harmonic 39.73 102.12   # SOURCE3 1
-    angle_coeff @angle:f-p5-f harmonic 42.49 99.96   # SOURCE2 4 0.9197
-    angle_coeff @angle:f-p5-o harmonic 43.22 112.03   # SOURCE4 7 0.5178
-    angle_coeff @angle:f-p5-oh harmonic 43.33 101.98   # SOURCE3 2 0.0000
-    angle_coeff @angle:f-p5-os harmonic 43.51 102.70   # SOURCE4 5 0.1524
-    angle_coeff @angle:f-p5-s harmonic 38.09 117.40   # SOURCE2 1 0.0000
-    angle_coeff @angle:hp-p5-hp harmonic 21.44 101.09   # SOURCE3 4 1.3036
-    angle_coeff @angle:hp-p5-n1 harmonic 31.09 101.32   # HF/6-31G* 1
-    angle_coeff @angle:hp-p5-o harmonic 30.21 116.58   # SOURCE3 7 1.3282
-    angle_coeff @angle:hp-p5-oh harmonic 30.57 101.45   # SOURCE3 5 0.9084
-    angle_coeff @angle:hp-p5-s harmonic 25.97 119.20   # SOURCE2 1 0.0000
-    angle_coeff @angle:i-p5-i harmonic 35.88 107.17   # SOURCE3 1 0.0000
-    angle_coeff @angle:i-p5-o harmonic 32.99 115.93   # SOURCE3 3 0.0415
-    angle_coeff @angle:i-p5-oh harmonic 35.44 102.26   # SOURCE3 4 1.9577
-    angle_coeff @angle:n1-p5-n1 harmonic 45.78 101.55   # HF/6-31G* 1
-    angle_coeff @angle:n1-p5-o harmonic 44.71 113.78   # HF/6-31G* 1
-    angle_coeff @angle:n2-p5-n2 harmonic 43.96 106.34   # SOURCE3 1
-    angle_coeff @angle:n2-p5-o harmonic 44.30 113.53   # SOURCE3 1
-    angle_coeff @angle:n2-p5-oh harmonic 44.68 102.40   # SOURCE3 1
-    angle_coeff @angle:n3-p5-n3 harmonic 42.87 103.37   # SOURCE4 47 2.1009
-    angle_coeff @angle:n3-p5-nh harmonic 42.63 104.02   # SOURCE4 5 1.8740
-    angle_coeff @angle:n3-p5-o harmonic 43.02 114.64   # SOURCE4 76 2.2728
-    angle_coeff @angle:n3-p5-oh harmonic 43.43 104.18   # SOURCE3 6 0.4373
-    angle_coeff @angle:n3-p5-os harmonic 44.20 101.94   # SOURCE4 34 2.3553
-    angle_coeff @angle:n3-p5-s harmonic 39.05 117.12   # SOURCE4 7 0.7109
-    angle_coeff @angle:n4-p5-n4 harmonic 39.18 102.20   # SOURCE3 1 0.0000
-    angle_coeff @angle:n4-p5-o harmonic 41.10 109.78   # SOURCE3 5 2.7519
-    angle_coeff @angle:n4-p5-oh harmonic 42.23 98.48   # SOURCE3 6 0.4104
-    angle_coeff @angle:n4-p5-os harmonic 43.31 94.55   # SOURCE3 2 0.0000
-    angle_coeff @angle:na-p5-na harmonic 40.56 108.57   # SOURCE3 1 0.0000
-    angle_coeff @angle:na-p5-o harmonic 42.38 113.43   # SOURCE3 11 0.8968
-    angle_coeff @angle:na-p5-oh harmonic 43.14 102.07   # SOURCE3 16 1.4144
-    angle_coeff @angle:na-p5-os harmonic 43.20 103.06   # SOURCE3 4 0.7463
-    angle_coeff @angle:nh-p5-nh harmonic 43.48 99.51   # SOURCE3 1 0.0000
-    angle_coeff @angle:nh-p5-o harmonic 42.11 118.91   # SOURCE3 3 1.3237
-    angle_coeff @angle:nh-p5-oh harmonic 43.40 103.81   # SOURCE3 2 0.0000
-    angle_coeff @angle:nh-p5-os harmonic 44.39 100.51   # SOURCE3 2 0.0000
-    angle_coeff @angle:n-p5-n3 harmonic 42.13 104.11   # SOURCE4 11 1.4088
-    angle_coeff @angle:n-p5-n harmonic 41.80 103.09   # SOURCE3 1 0.0000
-    angle_coeff @angle:n-p5-o harmonic 43.40 108.73   # SOURCE4 5 0.2571
-    angle_coeff @angle:n-p5-oh harmonic 43.17 102.44   # SOURCE3 4 0.0999
-    angle_coeff @angle:no-p5-no harmonic 40.40 95.68   # SOURCE3 1 0.0000
-    angle_coeff @angle:no-p5-o harmonic 40.49 112.75   # SOURCE3 4 3.3684
-    angle_coeff @angle:no-p5-oh harmonic 41.56 101.35   # SOURCE3 2 0.0000
-    angle_coeff @angle:no-p5-os harmonic 41.69 101.70   # SOURCE3 4 0.0565
-    angle_coeff @angle:n-p5-os harmonic 43.85 100.48   # SOURCE3 2 0.0000
-    angle_coeff @angle:oh-p5-oh harmonic 44.58 102.45   # SOURCE3 39 2.4223
-    angle_coeff @angle:oh-p5-os harmonic 44.91 102.37   # SOURCE3 8 1.5063
-    angle_coeff @angle:oh-p5-p2 harmonic 48.24 103.53   # SOURCE3 1
-    angle_coeff @angle:oh-p5-p3 harmonic 47.55 103.83   # SOURCE3 13 0.4303
-    angle_coeff @angle:oh-p5-p4 harmonic 47.57 101.79   # SOURCE3 1
-    angle_coeff @angle:oh-p5-p5 harmonic 51.43 100.45   # SOURCE3 1
-    angle_coeff @angle:oh-p5-s4 harmonic 40.30 103.24   # SOURCE3 1
-    angle_coeff @angle:oh-p5-s6 harmonic 40.65 101.48   # SOURCE3 1
-    angle_coeff @angle:oh-p5-s harmonic 42.20 102.88   # SOURCE3 3 1.6044
-    angle_coeff @angle:oh-p5-sh harmonic 40.01 101.41   # SOURCE3 2 0.0000
-    angle_coeff @angle:oh-p5-ss harmonic 38.95 104.33   # SOURCE3 6 2.0112
-    angle_coeff @angle:o-p5-o harmonic 46.01 115.80   # SOURCE3 17 5.7902
-    angle_coeff @angle:o-p5-oh harmonic 43.79 115.26   # SOURCE4 740 1.3004
-    angle_coeff @angle:o-p5-os harmonic 44.01 116.09   # SOURCE3 35 3.2062
-    angle_coeff @angle:o-p5-p2 harmonic 46.23 114.60   # SOURCE3 1
-    angle_coeff @angle:o-p5-p3 harmonic 45.38 115.48   # SOURCE3 9 2.1084
-    angle_coeff @angle:o-p5-p4 harmonic 45.07 114.66   # SOURCE3 1
-    angle_coeff @angle:o-p5-p5 harmonic 49.11 113.44   # SOURCE3 1
-    angle_coeff @angle:o-p5-s4 harmonic 39.61 110.23   # SOURCE3 1
-    angle_coeff @angle:o-p5-s6 harmonic 39.34 111.75   # SOURCE3 1
-    angle_coeff @angle:o-p5-s harmonic 40.46 116.94   # SOURCE3 3 2.9506
-    angle_coeff @angle:o-p5-sh harmonic 38.14 114.56   # SOURCE3 3 1.7645
-    angle_coeff @angle:os-p5-os harmonic 45.37 101.77   # SOURCE4 243 2.0816
-    angle_coeff @angle:os-p5-p3 harmonic 47.66 103.67   # SOURCE3 2 0.0000
-    angle_coeff @angle:os-p5-p5 harmonic 50.58 104.48   # SOURCE3 1
-    angle_coeff @angle:os-p5-s4 harmonic 40.57 102.52   # SOURCE3 1
-    angle_coeff @angle:os-p5-s6 harmonic 40.69 101.89   # SOURCE3 1
-    angle_coeff @angle:o-p5-ss harmonic 37.95 112.46   # SOURCE3 6 2.7392
-    angle_coeff @angle:os-p5-s harmonic 39.69 117.28   # SOURCE4 74 0.7542
-    angle_coeff @angle:os-p5-sh harmonic 39.51 104.59   # SOURCE3 2 0.0000
-    angle_coeff @angle:os-p5-ss harmonic 39.36 102.65   # SOURCE4 25 1.8093
-    angle_coeff @angle:p2-p5-p2 harmonic 57.39 107.14   # SOURCE3 1
-    angle_coeff @angle:p3-p5-p3 harmonic 57.04 105.23   # SOURCE3 3 5.1024
-    angle_coeff @angle:p4-p5-p4 harmonic 57.42 101.62   # SOURCE3 1
-    angle_coeff @angle:p5-p5-p5 harmonic 59.38 112.72   # SOURCE3 1
-    angle_coeff @angle:s6-p5-s6 harmonic 38.64 105.18   # SOURCE3 1
-    angle_coeff @angle:sh-p5-sh harmonic 37.97 104.56   # SOURCE3 1 0.0000
-    angle_coeff @angle:sh-p5-ss harmonic 37.22 107.13   # SOURCE3 1
-    angle_coeff @angle:s-p5-s harmonic 39.37 114.13   # SOURCE3 1 0.0000
-    angle_coeff @angle:ss-p5-ss harmonic 36.51 109.61   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-pc-n harmonic 42.75 90.80   # SOURCE3 3 2.3423
-    angle_coeff @angle:cd-pc-na harmonic 43.00 90.18   # SOURCE3 81 2.7619
-    angle_coeff @angle:cc-pd-n harmonic 42.75 90.80   # SOURCE3 3 same_as_cd-pc-n
-    angle_coeff @angle:cc-pd-na harmonic 43.00 90.18   # SOURCE3 81 same_as_cd-pc-na
-    angle_coeff @angle:c2-pe-ca harmonic 38.84 101.44   # SOURCE3 3 0.7177
-    angle_coeff @angle:c2-pe-ce harmonic 38.68 103.01   # SOURCE3 4 1.4470
-    angle_coeff @angle:c2-pe-cg harmonic 40.85 104.03   # SOURCE3 3 3.8740
-    angle_coeff @angle:c2-pe-n2 harmonic 44.94 94.14   # SOURCE3 1
-    angle_coeff @angle:c2-pe-ne harmonic 41.85 98.70   # SOURCE3 12 5.3383
-    angle_coeff @angle:c2-pe-o harmonic 41.06 115.16   # SOURCE3 2 0.0149
-    angle_coeff @angle:c2-pe-p2 harmonic 50.94 107.82   # SOURCE3 1
-    angle_coeff @angle:c2-pe-pe harmonic 48.17 102.99   # SOURCE3 9 8.2860
-    angle_coeff @angle:c2-pe-px harmonic 51.11 97.37   # SOURCE3 4 0.6655
-    angle_coeff @angle:c2-pe-py harmonic 50.92 96.71   # SOURCE3 4 1.2755
-    angle_coeff @angle:c2-pe-s harmonic 41.06 111.16   # SOURCE3 2 0.0000
-    angle_coeff @angle:c2-pe-sx harmonic 38.51 95.11   # SOURCE3 4 0.2676
-    angle_coeff @angle:c2-pe-sy harmonic 37.78 95.56   # SOURCE3 2 0.0462
-    angle_coeff @angle:ca-pe-n2 harmonic 40.97 102.03   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-pe-o harmonic 40.40 106.88   # SOURCE3 2 0.0018
-    angle_coeff @angle:ca-pe-p2 harmonic 50.96 100.79   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-pe-pf harmonic 48.44 99.70   # SOURCE3 2 0.0000
-    angle_coeff @angle:ca-pe-s harmonic 40.07 107.93   # SOURCE3 1 0.0000
-    angle_coeff @angle:c-pe-c2 harmonic 38.58 97.30   # SOURCE3 3 0.0335
-    angle_coeff @angle:ce-pe-n2 harmonic 41.45 100.55   # SOURCE3 1 0.0000
-    angle_coeff @angle:ce-pe-o harmonic 40.47 107.44   # SOURCE3 1 0.0000
-    angle_coeff @angle:ce-pe-p2 harmonic 51.42 99.56   # SOURCE3 1 0.0000
-    angle_coeff @angle:ce-pe-s harmonic 40.65 105.54   # SOURCE3 1 0.0000
-    angle_coeff @angle:cg-pe-n2 harmonic 44.31 101.79   # SOURCE3 1 0.0000
-    angle_coeff @angle:cg-pe-o harmonic 43.57 107.62   # SOURCE3 1 0.0000
-    angle_coeff @angle:cg-pe-p2 harmonic 52.47 104.68   # SOURCE3 2 5.1435
-    angle_coeff @angle:cg-pe-s harmonic 42.30 108.60   # SOURCE3 4 2.6981
-    angle_coeff @angle:n2-pe-n2 harmonic 45.26 108.14   # SOURCE3 1
-    angle_coeff @angle:n2-pe-ne harmonic 42.89 106.80   # SOURCE3 6 4.5981
-    angle_coeff @angle:n2-pe-o harmonic 44.34 115.39   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-pe-p2 harmonic 52.85 111.60   # SOURCE3 1
-    angle_coeff @angle:n2-pe-pe harmonic 48.70 109.40   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-pe-px harmonic 50.28 110.30   # SOURCE3 3 6.0548
-    angle_coeff @angle:n2-pe-py harmonic 54.11 93.68   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-pe-s harmonic 42.94 114.84   # SOURCE3 3 3.6512
-    angle_coeff @angle:n2-pe-sx harmonic 39.42 97.83   # SOURCE3 1 0.0000
-    angle_coeff @angle:n2-pe-sy harmonic 38.61 98.14   # SOURCE3 1 0.0000
-    angle_coeff @angle:ne-pe-o harmonic 42.65 110.24   # SOURCE3 3 3.8478
-    angle_coeff @angle:ne-pe-p2 harmonic 52.77 104.48   # SOURCE3 2 7.1207
-    angle_coeff @angle:ne-pe-s harmonic 42.21 109.19   # SOURCE3 5 3.6708
-    angle_coeff @angle:o-pe-o harmonic 44.01 119.96   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-pe-p2 harmonic 52.71 114.23   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-pe-pe harmonic 42.47 145.96   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-pe-px harmonic 52.10 104.37   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-pe-py harmonic 51.64 104.49   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-pe-s harmonic 42.89 117.42   # SOURCE3 2 0.0426
-    angle_coeff @angle:o-pe-sx harmonic 38.02 106.59   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-pe-sy harmonic 37.56 105.04   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-pe-pe harmonic 65.58 98.24   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-pe-px harmonic 64.12 108.28   # SOURCE3 2 6.2959
-    angle_coeff @angle:p2-pe-py harmonic 62.99 110.87   # SOURCE3 3 8.1645
-    angle_coeff @angle:p2-pe-s harmonic 53.42 111.28   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-pe-sx harmonic 51.26 95.73   # SOURCE3 1 0.0000
-    angle_coeff @angle:p2-pe-sy harmonic 50.47 95.95   # SOURCE3 1 0.0000
-    angle_coeff @angle:pe-pe-s harmonic 50.40 107.91   # SOURCE3 2 1.5577
-    angle_coeff @angle:px-pe-s harmonic 51.97 107.62   # SOURCE3 2 3.7266
-    angle_coeff @angle:py-pe-s harmonic 51.36 108.73   # SOURCE3 3 5.3201
-    angle_coeff @angle:s-pe-s harmonic 34.43 178.44   # SOURCE3 1 0.0000
-    angle_coeff @angle:s-pe-sx harmonic 38.72 108.32   # SOURCE3 2 3.0318
-    angle_coeff @angle:s-pe-sy harmonic 38.35 106.93   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-pf-ca harmonic 38.84 101.44   # SOURCE3 3 same_as_c2-pe-ca
-    angle_coeff @angle:c2-pf-cf harmonic 38.68 103.01   # SOURCE3 4 same_as_c2-pe-ce
-    angle_coeff @angle:c2-pf-ch harmonic 40.85 104.03   # SOURCE3 3 same_as_c2-pe-cg
-    angle_coeff @angle:c2-pf-n2 harmonic 44.94 94.14   # SOURCE3 1 same_as_c2-pe-n2
-    angle_coeff @angle:c2-pf-nf harmonic 41.85 98.70   # SOURCE3 12 same_as_c2-pe-ne
-    angle_coeff @angle:c2-pf-o harmonic 41.06 115.16   # SOURCE3 2 same_as_c2-pe-o
-    angle_coeff @angle:c2-pf-p2 harmonic 50.94 107.82   # SOURCE3 1 same_as_c2-pe-p2
-    angle_coeff @angle:c2-pf-pf harmonic 48.17 102.99   # SOURCE3 9 same_as_c2-pe-pe
-    angle_coeff @angle:c2-pf-px harmonic 51.11 97.37   # SOURCE3 4 same_as_c2-pe-px
-    angle_coeff @angle:c2-pf-py harmonic 50.92 96.71   # SOURCE3 4 same_as_c2-pe-py
-    angle_coeff @angle:c2-pf-s harmonic 41.06 111.16   # SOURCE3 2 same_as_c2-pe-s
-    angle_coeff @angle:c2-pf-sx harmonic 38.51 95.11   # SOURCE3 4 same_as_c2-pe-sx
-    angle_coeff @angle:c2-pf-sy harmonic 37.78 95.56   # SOURCE3 2 same_as_c2-pe-sy
-    angle_coeff @angle:ca-pf-n2 harmonic 40.97 102.03   # SOURCE3 1 same_as_ca-pe-n2
-    angle_coeff @angle:ca-pf-o harmonic 40.40 106.88   # SOURCE3 2 same_as_ca-pe-o
-    angle_coeff @angle:ca-pf-p2 harmonic 50.96 100.79   # SOURCE3 1 same_as_ca-pe-p2
-    angle_coeff @angle:ca-pf-pe harmonic 48.44 99.70   # SOURCE3 2 0.0000
-    angle_coeff @angle:ca-pf-s harmonic 40.07 107.93   # SOURCE3 1 same_as_ca-pe-s
-    angle_coeff @angle:c-pf-c2 harmonic 38.58 97.30   # SOURCE3 3 same_as_c-pe-c2
-    angle_coeff @angle:cf-pf-n2 harmonic 41.45 100.55   # SOURCE3 1 same_as_ce-pe-n2
-    angle_coeff @angle:cf-pf-o harmonic 40.47 107.44   # SOURCE3 1 same_as_ce-pe-o
-    angle_coeff @angle:cf-pf-p2 harmonic 51.42 99.56   # SOURCE3 1 same_as_ce-pe-p2
-    angle_coeff @angle:cf-pf-s harmonic 40.65 105.54   # SOURCE3 1 same_as_ce-pe-s
-    angle_coeff @angle:ch-pf-n2 harmonic 44.31 101.79   # SOURCE3 1 same_as_cg-pe-n2
-    angle_coeff @angle:ch-pf-o harmonic 43.57 107.62   # SOURCE3 1 same_as_cg-pe-o
-    angle_coeff @angle:ch-pf-p2 harmonic 52.47 104.68   # SOURCE3 2 same_as_cg-pe-p2
-    angle_coeff @angle:ch-pf-s harmonic 42.30 108.60   # SOURCE3 4 same_as_cg-pe-s
-    angle_coeff @angle:n2-pf-n2 harmonic 45.26 108.14   # SOURCE3 1 same_as_n2-pe-n2
-    angle_coeff @angle:n2-pf-nf harmonic 42.89 106.80   # SOURCE3 6 same_as_n2-pe-ne
-    angle_coeff @angle:n2-pf-o harmonic 44.34 115.39   # SOURCE3 1 same_as_n2-pe-o
-    angle_coeff @angle:n2-pf-p2 harmonic 52.85 111.60   # SOURCE3 1 same_as_n2-pe-p2
-    angle_coeff @angle:n2-pf-pf harmonic 48.70 109.40   # SOURCE3 1 same_as_n2-pe-pe
-    angle_coeff @angle:n2-pf-px harmonic 50.28 110.30   # SOURCE3 3 same_as_n2-pe-px
-    angle_coeff @angle:n2-pf-py harmonic 54.11 93.68   # SOURCE3 1 same_as_n2-pe-py
-    angle_coeff @angle:n2-pf-s harmonic 42.94 114.84   # SOURCE3 3 same_as_n2-pe-s
-    angle_coeff @angle:n2-pf-sx harmonic 39.42 97.83   # SOURCE3 1 same_as_n2-pe-sx
-    angle_coeff @angle:n2-pf-sy harmonic 38.61 98.14   # SOURCE3 1 same_as_n2-pe-sy
-    angle_coeff @angle:nf-pf-o harmonic 42.65 110.24   # SOURCE3 3 same_as_ne-pe-o
-    angle_coeff @angle:nf-pf-p2 harmonic 52.77 104.48   # SOURCE3 2 same_as_ne-pe-p2
-    angle_coeff @angle:nf-pf-s harmonic 42.21 109.19   # SOURCE3 5 same_as_ne-pe-s
-    angle_coeff @angle:o-pf-o harmonic 44.01 119.96   # SOURCE3 1 same_as_o-pe-o
-    angle_coeff @angle:o-pf-p2 harmonic 52.71 114.23   # SOURCE3 1 same_as_o-pe-p2
-    angle_coeff @angle:o-pf-pf harmonic 42.47 145.96   # SOURCE3 1 same_as_o-pe-pe
-    angle_coeff @angle:o-pf-px harmonic 52.10 104.37   # SOURCE3 1 same_as_o-pe-px
-    angle_coeff @angle:o-pf-py harmonic 51.64 104.49   # SOURCE3 1 same_as_o-pe-py
-    angle_coeff @angle:o-pf-s harmonic 42.89 117.42   # SOURCE3 2 same_as_o-pe-s
-    angle_coeff @angle:o-pf-sx harmonic 38.02 106.59   # SOURCE3 1 same_as_o-pe-sx
-    angle_coeff @angle:o-pf-sy harmonic 37.56 105.04   # SOURCE3 1 same_as_o-pe-sy
-    angle_coeff @angle:p2-pf-pf harmonic 65.58 98.24   # SOURCE3 1 same_as_p2-pe-pe
-    angle_coeff @angle:p2-pf-px harmonic 64.12 108.28   # SOURCE3 2 same_as_p2-pe-px
-    angle_coeff @angle:p2-pf-py harmonic 62.99 110.87   # SOURCE3 3 same_as_p2-pe-py
-    angle_coeff @angle:p2-pf-s harmonic 53.42 111.28   # SOURCE3 1 same_as_p2-pe-s
-    angle_coeff @angle:p2-pf-sx harmonic 51.26 95.73   # SOURCE3 1 same_as_p2-pe-sx
-    angle_coeff @angle:p2-pf-sy harmonic 50.47 95.95   # SOURCE3 1 same_as_p2-pe-sy
-    angle_coeff @angle:pf-pf-s harmonic 50.40 107.91   # SOURCE3 2 same_as_pe-pe-s
-    angle_coeff @angle:px-pf-s harmonic 51.97 107.62   # SOURCE3 2 same_as_px-pe-s
-    angle_coeff @angle:py-pf-s harmonic 51.36 108.73   # SOURCE3 3 same_as_py-pe-s
-    angle_coeff @angle:s-pf-s harmonic 34.43 178.44   # SOURCE3 1 same_as_s-pe-s
-    angle_coeff @angle:s-pf-sx harmonic 38.72 108.32   # SOURCE3 2 same_as_s-pe-sx
-    angle_coeff @angle:s-pf-sy harmonic 38.35 106.93   # SOURCE3 1 same_as_s-pe-sy
-    angle_coeff @angle:c3-px-ca harmonic 36.97 104.79   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-px-ce harmonic 37.00 104.86   # SOURCE3 4 0.6354
-    angle_coeff @angle:c3-px-cf harmonic 37.00 104.86   # SOURCE3 4 same_as_c3-px-ce
-    angle_coeff @angle:c3-px-ne harmonic 39.55 102.46   # SOURCE3 7 1.8685
-    angle_coeff @angle:c3-px-nf harmonic 39.55 102.46   # SOURCE3 7 same_as_c3-px-ne
-    angle_coeff @angle:c3-px-o harmonic 39.39 113.68   # SOURCE3 28 4.8990
-    angle_coeff @angle:c3-px-pe harmonic 47.82 105.73   # SOURCE3 10 4.4059
-    angle_coeff @angle:c3-px-pf harmonic 47.82 105.73   # SOURCE3 10 same_as_c3-px-pe
-    angle_coeff @angle:c3-px-py harmonic 45.50 103.11   # SOURCE3 3 0.8680
-    angle_coeff @angle:c3-px-sx harmonic 36.06 99.55   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-px-sy harmonic 35.30 103.41   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-px-ca harmonic 37.08 104.15   # SOURCE3 2 3.6168
-    angle_coeff @angle:ca-px-o harmonic 40.49 107.50   # SOURCE3 5 5.7355
-    angle_coeff @angle:c-px-c3 harmonic 36.70 101.72   # SOURCE3 1 0.0000
-    angle_coeff @angle:ce-px-ce harmonic 37.15 104.21   # SOURCE3 1 0.0000
-    angle_coeff @angle:ce-px-o harmonic 39.42 113.79   # SOURCE3 6 0.3877
-    angle_coeff @angle:cf-px-cf harmonic 37.15 104.21   # SOURCE3 1 same_as_ce-px-ce
-    angle_coeff @angle:cf-px-o harmonic 39.42 113.79   # SOURCE3 6 same_as_ce-px-o
-    angle_coeff @angle:c-px-o harmonic 37.98 114.47   # SOURCE3 1 0.0000
-    angle_coeff @angle:ne-px-ne harmonic 41.92 103.22   # SOURCE3 2 0.6807
-    angle_coeff @angle:ne-px-o harmonic 42.27 114.13   # SOURCE3 11 8.9737
-    angle_coeff @angle:nf-px-nf harmonic 41.92 103.22   # SOURCE3 2 same_as_ne-px-ne
-    angle_coeff @angle:nf-px-o harmonic 42.27 114.13   # SOURCE3 11 same_as_ne-px-o
-    angle_coeff @angle:o-px-pe harmonic 49.41 116.50   # SOURCE3 12 8.2925
-    angle_coeff @angle:o-px-pf harmonic 49.41 116.50   # SOURCE3 12 same_as_o-px-pe
-    angle_coeff @angle:o-px-py harmonic 45.90 114.20   # SOURCE3 5 1.7165
-    angle_coeff @angle:o-px-sx harmonic 35.81 112.81   # SOURCE3 3 0.8799
-    angle_coeff @angle:o-px-sy harmonic 35.59 113.54   # SOURCE3 3 0.5010
-    angle_coeff @angle:pe-px-pe harmonic 61.38 110.71   # SOURCE3 1 0.0000
-    angle_coeff @angle:pf-px-pf harmonic 61.38 110.71   # SOURCE3 1 same_as_pe-px-pe
-    angle_coeff @angle:py-px-py harmonic 56.72 107.78   # SOURCE3 1 0.0000
-    angle_coeff @angle:sx-px-sx harmonic 36.76 96.24   # SOURCE3 1 0.0000
-    angle_coeff @angle:sy-px-sy harmonic 35.53 102.36   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-py-n4 harmonic 37.34 103.83   # SOURCE3 4 0.0000
-    angle_coeff @angle:c3-py-na harmonic 38.76 106.89   # SOURCE3 2 0.0000
-    angle_coeff @angle:c3-py-o harmonic 38.95 117.87   # SOURCE3 13 2.3554
-    angle_coeff @angle:c3-py-oh harmonic 41.22 100.16   # SOURCE3 2 0.0000
-    angle_coeff @angle:c3-py-os harmonic 40.15 105.39   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-py-px harmonic 44.89 106.27   # SOURCE3 2 0.0000
-    angle_coeff @angle:c3-py-py harmonic 43.54 113.97   # SOURCE3 10 1.6346
-    angle_coeff @angle:c3-py-sx harmonic 34.74 106.36   # SOURCE3 4 0.0000
-    angle_coeff @angle:ca-py-ca harmonic 36.99 107.55   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-py-o harmonic 39.82 113.98   # SOURCE3 3 0.5309
-    angle_coeff @angle:ca-py-oh harmonic 40.90 102.68   # SOURCE4 5 1.2945
-    angle_coeff @angle:ca-py-os harmonic 40.66 103.75   # SOURCE3 2 0.0000
-    angle_coeff @angle:c-py-c3 harmonic 35.71 110.36   # SOURCE3 1 0.0000
-    angle_coeff @angle:c-py-c harmonic 36.23 104.20   # SOURCE3 1 0.0000
-    angle_coeff @angle:ce-py-ce harmonic 37.29 106.54   # SOURCE3 1 0.0000
-    angle_coeff @angle:ce-py-o harmonic 40.24 112.16   # SOURCE3 5 3.2594
-    angle_coeff @angle:ce-py-oh harmonic 40.58 104.77   # SOURCE3 6 2.1852
-    angle_coeff @angle:ce-py-os harmonic 40.82 103.34   # SOURCE3 2 0.0000
-    angle_coeff @angle:cf-py-cf harmonic 37.29 106.54   # SOURCE3 1 same_as_ce-py-ce
-    angle_coeff @angle:cf-py-o harmonic 40.24 112.16   # SOURCE3 5 same_as_ce-py-o
-    angle_coeff @angle:cf-py-oh harmonic 40.58 104.77   # SOURCE3 6 same_as_ce-py-oh
-    angle_coeff @angle:cf-py-os harmonic 40.82 103.34   # SOURCE3 2 same_as_ce-py-os
-    angle_coeff @angle:c-py-o harmonic 38.52 115.25   # SOURCE3 6 2.6519
-    angle_coeff @angle:c-py-oh harmonic 40.03 102.14   # SOURCE3 6 1.0654
-    angle_coeff @angle:c-py-os harmonic 41.32 95.74   # SOURCE3 3 9.0999
-    angle_coeff @angle:n3-py-ne harmonic 41.93 108.44   # SOURCE4 12 0.9498
-    angle_coeff @angle:n4-py-o harmonic 38.83 115.58   # SOURCE3 4 0.0000
-    angle_coeff @angle:n4-py-py harmonic 63.24 55.10   # SOURCE3 4 0.0000
-    angle_coeff @angle:na-py-o harmonic 40.78 122.40   # SOURCE3 2 0.0000
-    angle_coeff @angle:na-py-py harmonic 67.66 50.88   # SOURCE3 2 0.0000
-    angle_coeff @angle:ne-py-ne harmonic 43.51 106.29   # SOURCE3 1 0.0000
-    angle_coeff @angle:ne-py-o harmonic 44.00 113.21   # SOURCE3 15 3.8894
-    angle_coeff @angle:ne-py-oh harmonic 44.13 104.70   # SOURCE3 26 2.7513
-    angle_coeff @angle:ne-py-os harmonic 44.80 101.33   # SOURCE3 2 0.0000
-    angle_coeff @angle:nf-py-nf harmonic 43.51 106.29   # SOURCE3 1 same_as_ne-py-ne
-    angle_coeff @angle:nf-py-o harmonic 44.00 113.21   # SOURCE3 15 same_as_ne-py-o
-    angle_coeff @angle:nf-py-oh harmonic 44.13 104.70   # SOURCE3 26 same_as_ne-py-oh
-    angle_coeff @angle:nf-py-os harmonic 44.80 101.33   # SOURCE3 2 same_as_ne-py-os
-    angle_coeff @angle:oh-py-oh harmonic 45.06 101.78   # SOURCE3 35 2.2937
-    angle_coeff @angle:oh-py-pe harmonic 50.99 104.84   # SOURCE3 22 2.0337
-    angle_coeff @angle:oh-py-pf harmonic 50.99 104.84   # SOURCE3 22 same_as_oh-py-pe
-    angle_coeff @angle:oh-py-px harmonic 47.75 104.30   # SOURCE3 8 1.2772
-    angle_coeff @angle:oh-py-py harmonic 48.91 100.45   # SOURCE3 6 0.0000
-    angle_coeff @angle:oh-py-sx harmonic 37.44 100.94   # SOURCE3 4 0.0000
-    angle_coeff @angle:oh-py-sy harmonic 38.51 101.47   # SOURCE3 6 0.2490
-    angle_coeff @angle:o-py-oh harmonic 43.74 116.14   # SOURCE3 79 2.1455
-    angle_coeff @angle:o-py-os harmonic 43.55 116.79   # SOURCE3 17 1.3534
-    angle_coeff @angle:o-py-pe harmonic 49.46 114.56   # SOURCE3 12 3.6114
-    angle_coeff @angle:o-py-pf harmonic 49.46 114.56   # SOURCE3 12 same_as_o-py-pe
-    angle_coeff @angle:o-py-px harmonic 46.50 111.37   # SOURCE3 5 0.3803
-    angle_coeff @angle:o-py-py harmonic 44.97 120.43   # SOURCE3 16 6.0629
-    angle_coeff @angle:os-py-os harmonic 45.06 101.25   # SOURCE3 8 2.0860
-    angle_coeff @angle:os-py-py harmonic 47.94 104.48   # SOURCE3 4 0.0000
-    angle_coeff @angle:os-py-sx harmonic 36.90 103.86   # SOURCE3 2 0.0000
-    angle_coeff @angle:os-py-sy harmonic 38.37 102.12   # SOURCE3 2 0.0000
-    angle_coeff @angle:o-py-sx harmonic 34.68 118.56   # SOURCE3 7 6.2976
-    angle_coeff @angle:o-py-sy harmonic 36.96 111.71   # SOURCE3 5 1.1937
-    angle_coeff @angle:pe-py-pe harmonic 61.78 107.14   # SOURCE3 1 0.0000
-    angle_coeff @angle:pf-py-pf harmonic 61.78 107.14   # SOURCE3 1 same_as_pe-py-pe
-    angle_coeff @angle:py-py-py harmonic 55.80 112.70   # SOURCE3 1 0.0000
-    angle_coeff @angle:py-py-sx harmonic 58.65 61.54   # SOURCE3 4 0.0000
-    angle_coeff @angle:sy-py-sy harmonic 36.13 105.17   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-s2-o harmonic 65.76 117.25   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-s2-n2 harmonic 68.67 110.84   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-s2-o harmonic 66.18 114.70   # SOURCE2 1 0.0000
-    angle_coeff @angle:cl-s2-n1 harmonic 53.42 117.70   # SOURCE2 1 0.0000
-    angle_coeff @angle:f-s2-n1 harmonic 66.15 116.90   # SOURCE2 1 0.0000
-    angle_coeff @angle:n1-s2-o harmonic 73.05 108.46   # HF/6-31G* 1
-    angle_coeff @angle:n2-s2-o harmonic 67.93 121.20   # SOURCE2 2 0.8000
-    angle_coeff @angle:o-s2-o harmonic 67.99 116.17   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-s2-s harmonic 63.79 118.30   # SOURCE2 1 0.0000
-    angle_coeff @angle:s-s2-s harmonic 63.50 115.04   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-s4-br harmonic 64.61 98.02   # SOURCE3 1
-    angle_coeff @angle:br-s4-c3 harmonic 62.19 92.98   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-s4-o harmonic 59.20 112.07   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-s4-c1 harmonic 65.35 93.55   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-s4-o harmonic 65.98 110.36   # SOURCE3 2 0.0000
-    angle_coeff @angle:c2-s4-c2 harmonic 62.00 102.29   # SOURCE3 1
-    angle_coeff @angle:c2-s4-c3 harmonic 63.48 94.95   # SOURCE3 1
-    angle_coeff @angle:c2-s4-o harmonic 66.61 107.09   # SOURCE3 1
-    angle_coeff @angle:c3-s4-c3 harmonic 62.07 96.82   # SOURCE3 11 1.5580
-    angle_coeff @angle:c3-s4-ca harmonic 62.99 95.00   # SOURCE3 1
-    angle_coeff @angle:c3-s4-f harmonic 66.32 91.70   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-s4-hs harmonic 46.55 90.60   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-s4-i harmonic 52.86 90.53   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-s4-n2 harmonic 69.07 90.59   # SOURCE3 1
-    angle_coeff @angle:c3-s4-n3 harmonic 65.18 94.49   # SOURCE3 4 1.5570
-    angle_coeff @angle:c3-s4-n harmonic 64.28 96.07   # SOURCE3 4 1.0354
-    angle_coeff @angle:c3-s4-n4 harmonic 61.99 92.47   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-s4-na harmonic 65.11 93.07   # SOURCE3 10 1.8813
-    angle_coeff @angle:c3-s4-nh harmonic 64.51 97.08   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-s4-no harmonic 62.53 89.53   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-s4-o harmonic 65.63 106.21   # SOURCE3 60 2.0426
-    angle_coeff @angle:c3-s4-oh harmonic 68.22 90.25   # SOURCE4 8 0.3023
-    angle_coeff @angle:c3-s4-os harmonic 68.23 90.06   # SOURCE3 4 0.4484
-    angle_coeff @angle:c3-s4-p2 harmonic 76.43 94.37   # SOURCE3 1
-    angle_coeff @angle:c3-s4-p3 harmonic 78.19 96.54   # SOURCE3 4 1.3634
-    angle_coeff @angle:c3-s4-p4 harmonic 73.69 97.40   # SOURCE3 1
-    angle_coeff @angle:c3-s4-p5 harmonic 78.32 99.18   # SOURCE3 1
-    angle_coeff @angle:c3-s4-s4 harmonic 64.31 89.50   # SOURCE3 1
-    angle_coeff @angle:c3-s4-s harmonic 61.31 98.72   # SOURCE3 2 0.0185
-    angle_coeff @angle:c3-s4-s6 harmonic 61.62 97.48   # SOURCE3 1
-    angle_coeff @angle:c3-s4-sh harmonic 60.74 94.66   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-s4-ss harmonic 60.58 95.31   # SOURCE3 3 1.4101
-    angle_coeff @angle:ca-s4-ca harmonic 63.26 95.21   # SOURCE3 1
-    angle_coeff @angle:ca-s4-o harmonic 66.01 106.63   # SOURCE3 1
-    angle_coeff @angle:c-s4-c3 harmonic 61.53 95.07   # SOURCE3 1
-    angle_coeff @angle:c-s4-c harmonic 63.34 86.83   # SOURCE3 1
-    angle_coeff @angle:cl-s4-cl harmonic 53.89 97.68   # SOURCE3 1 0.0000
-    angle_coeff @angle:cl-s4-o harmonic 58.13 108.34   # SOURCE3 2 0.0000
-    angle_coeff @angle:c-s4-o harmonic 63.97 106.17   # SOURCE3 1
-    angle_coeff @angle:cx-s4-cx harmonic 86.71 48.80   # SOURCE2 1 0.0000
-    angle_coeff @angle:cx-s4-o harmonic 64.10 110.00   # SOURCE2 1 0.0000
-    angle_coeff @angle:f-s4-f harmonic 69.99 92.71   # SOURCE2 3 0.1490
-    angle_coeff @angle:f-s4-o harmonic 70.11 106.81   # SOURCE2 2 0.0100
-    angle_coeff @angle:f-s4-s harmonic 59.78 107.50   # SOURCE2 1 0.0000
-    angle_coeff @angle:hs-s4-hs harmonic 37.79 87.00   # SOURCE3 2 0.0202
-    angle_coeff @angle:hs-s4-n1 harmonic 51.22 90.51   # HF/6-31G* 1
-    angle_coeff @angle:hs-s4-o harmonic 49.80 110.27   # SOURCE3 5 0.1908
-    angle_coeff @angle:i-s4-i harmonic 54.45 97.29   # SOURCE3 1
-    angle_coeff @angle:i-s4-o harmonic 47.32 113.91   # SOURCE3 1 0.0000
-    angle_coeff @angle:n1-s4-n1 harmonic 72.41 94.02   # HF/6-31G* 1
-    angle_coeff @angle:n1-s4-o harmonic 70.24 110.09   # HF/6-31G* 1
-    angle_coeff @angle:n2-s4-n2 harmonic 75.77 90.17   # SOURCE3 1
-    angle_coeff @angle:n2-s4-o harmonic 72.12 107.57   # SOURCE3 1
-    angle_coeff @angle:n3-s4-n3 harmonic 68.89 91.19   # SOURCE3 1 0.0000
-    angle_coeff @angle:n3-s4-o harmonic 67.59 109.07   # SOURCE3 6 2.3605
-    angle_coeff @angle:n4-s4-n4 harmonic 60.39 94.61   # SOURCE3 1 0.0000
-    angle_coeff @angle:n4-s4-o harmonic 63.17 104.91   # SOURCE3 3 0.4370
-    angle_coeff @angle:na-s4-na harmonic 63.63 103.10   # SOURCE3 1
-    angle_coeff @angle:na-s4-o harmonic 66.52 109.75   # SOURCE3 10 2.6919
-    angle_coeff @angle:nh-s4-nh harmonic 68.96 92.24   # SOURCE3 1 0.0000
-    angle_coeff @angle:nh-s4-o harmonic 68.40 107.54   # SOURCE3 3 0.0401
-    angle_coeff @angle:n-s4-n harmonic 68.03 91.30   # SOURCE3 1
-    angle_coeff @angle:n-s4-o harmonic 68.09 105.70   # SOURCE3 4 1.6857
-    angle_coeff @angle:no-s4-no harmonic 63.55 83.40   # SOURCE3 1 0.0000
-    angle_coeff @angle:no-s4-o harmonic 62.93 103.58   # SOURCE3 3 1.5109
-    angle_coeff @angle:oh-s4-oh harmonic 69.00 100.34   # SOURCE3 1
-    angle_coeff @angle:o-s4-o harmonic 74.43 110.61   # SOURCE3 5 3.6413
-    angle_coeff @angle:o-s4-oh harmonic 69.42 110.13   # SOURCE4 10 0.5760
-    angle_coeff @angle:o-s4-os harmonic 69.67 109.02   # SOURCE3 8 1.5005
-    angle_coeff @angle:o-s4-p2 harmonic 76.18 106.77   # SOURCE3 1
-    angle_coeff @angle:o-s4-p3 harmonic 79.76 106.51   # SOURCE3 8 4.0943
-    angle_coeff @angle:o-s4-p4 harmonic 75.38 103.36   # SOURCE3 1
-    angle_coeff @angle:o-s4-p5 harmonic 85.32 96.95   # SOURCE3 1
-    angle_coeff @angle:o-s4-s4 harmonic 63.80 104.55   # SOURCE3 1
-    angle_coeff @angle:o-s4-s harmonic 61.69 112.22   # SOURCE3 4 2.8682
-    angle_coeff @angle:o-s4-s6 harmonic 64.33 102.84   # SOURCE3 1
-    angle_coeff @angle:o-s4-sh harmonic 60.56 107.51   # SOURCE3 3 0.7511
-    angle_coeff @angle:os-s4-os harmonic 71.26 93.68   # SOURCE3 2 2.4166
-    angle_coeff @angle:o-s4-ss harmonic 60.06 109.49   # SOURCE3 5 1.8509
-    angle_coeff @angle:p2-s4-p2 harmonic 98.20 92.62   # SOURCE3 1
-    angle_coeff @angle:p3-s4-p3 harmonic 101.37 95.71   # SOURCE3 2 1.2239
-    angle_coeff @angle:p5-s4-p5 harmonic 104.72 93.86   # SOURCE3 1
-    angle_coeff @angle:s4-s4-s4 harmonic 65.42 90.17   # SOURCE3 1
-    angle_coeff @angle:s4-s4-s6 harmonic 65.42 90.17   # SOURCE3 1
-    angle_coeff @angle:s6-s4-s6 harmonic 64.23 93.52   # SOURCE3 1
-    angle_coeff @angle:sh-s4-sh harmonic 58.79 102.76   # SOURCE3 1 0.0000
-    angle_coeff @angle:sh-s4-ss harmonic 58.85 102.64   # SOURCE3 1
-    angle_coeff @angle:s-s4-s harmonic 59.87 108.08   # SOURCE3 1 0.0000
-    angle_coeff @angle:ss-s4-ss harmonic 61.05 95.47   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-s6-br harmonic 67.11 101.57   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-s6-c3 harmonic 63.24 98.99   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-s6-f harmonic 63.06 100.60   # SOURCE2 1 0.0000
-    angle_coeff @angle:br-s6-o harmonic 63.90 107.58   # SOURCE3 6 0.3000
-    angle_coeff @angle:c1-s6-c1 harmonic 64.09 99.99   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-s6-o harmonic 68.10 108.23   # SOURCE3 4 0.0000
-    angle_coeff @angle:c2-s6-c2 harmonic 61.86 102.75   # SOURCE3 1
-    angle_coeff @angle:c2-s6-c3 harmonic 61.23 104.05   # SOURCE3 1
-    angle_coeff @angle:c2-s6-o harmonic 67.53 106.58   # SOURCE3 1
-    angle_coeff @angle:c3-s6-c3 harmonic 61.35 102.83   # SOURCE3 7 1.2531
-    angle_coeff @angle:c3-s6-ca harmonic 61.51 103.17   # SOURCE3 1
-    angle_coeff @angle:c3-s6-cy harmonic 62.55 94.57   # SOURCE4 8 0.4183
-    angle_coeff @angle:c3-s6-f harmonic 65.73 97.11   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-s6-hs harmonic 44.94 100.62   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-s6-i harmonic 50.82 97.74   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-s6-n2 harmonic 63.42 112.95   # SOURCE4 11 0.7920
-    angle_coeff @angle:c3-s6-n3 harmonic 65.71 101.38   # SOURCE4 60 0.9507
-    angle_coeff @angle:c3-s6-n harmonic 63.84 102.97   # SOURCE3 4 0.8785
-    angle_coeff @angle:c3-s6-n4 harmonic 61.33 99.40   # SOURCE3 3 0.4695
-    angle_coeff @angle:c3-s6-na harmonic 63.68 102.81   # SOURCE3 10 3.1256
-    angle_coeff @angle:c3-s6-nh harmonic 63.74 104.31   # SOURCE4 34 1.5848
-    angle_coeff @angle:c3-s6-no harmonic 60.08 99.57   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-s6-o harmonic 66.59 108.32   # SOURCE3 112 1.8014
-    angle_coeff @angle:c3-s6-oh harmonic 67.71 98.60   # SOURCE4 42 0.8366
-    angle_coeff @angle:c3-s6-os harmonic 68.68 96.32   # SOURCE4 30 0.4539
-    angle_coeff @angle:c3-s6-p2 harmonic 72.54 106.47   # SOURCE3 1
-    angle_coeff @angle:c3-s6-p3 harmonic 76.24 103.40   # SOURCE3 3 0.8516
-    angle_coeff @angle:c3-s6-p4 harmonic 71.10 104.12   # SOURCE3 1
-    angle_coeff @angle:c3-s6-p5 harmonic 77.16 103.46   # SOURCE3 1
-    angle_coeff @angle:c3-s6-s4 harmonic 61.78 98.10   # SOURCE3 1
-    angle_coeff @angle:c3-s6-s harmonic 60.70 104.50   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-s6-s6 harmonic 60.60 101.95   # SOURCE3 1
-    angle_coeff @angle:c3-s6-sh harmonic 60.07 101.84   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-s6-ss harmonic 59.68 102.47   # SOURCE3 3 1.7451
-    angle_coeff @angle:ca-s6-ca harmonic 61.80 103.08   # SOURCE3 1
-    angle_coeff @angle:ca-s6-o harmonic 68.37 104.07   # SOURCE4 59 0.5636
-    angle_coeff @angle:c-s6-c3 harmonic 60.12 101.24   # SOURCE3 1
-    angle_coeff @angle:c-s6-c harmonic 59.07 99.82   # SOURCE3 1
-    angle_coeff @angle:cc-s6-o harmonic 65.29 103.63   # SOURCE4 9 0.5934
-    angle_coeff @angle:cl-s6-cl harmonic 52.93 101.25   # SOURCE3 1 0.0000
-    angle_coeff @angle:cl-s6-f harmonic 57.88 99.00   # SOURCE2 1 0.0000
-    angle_coeff @angle:cl-s6-o harmonic 58.51 107.66   # SOURCE3 4 0.0000
-    angle_coeff @angle:c-s6-o harmonic 63.97 107.97   # SOURCE3 1
-    angle_coeff @angle:c-s6-os harmonic 64.36 102.12   # SOURCE3 1
-    angle_coeff @angle:cx-s6-cx harmonic 86.21 54.70   # SOURCE2 1 0.0000
-    angle_coeff @angle:cy-s6-o harmonic 63.83 110.22   # SOURCE4 20 1.1009
-    angle_coeff @angle:f-s6-f harmonic 70.81 94.70   # SOURCE2 3 0.9899
-    angle_coeff @angle:f-s6-o harmonic 72.38 106.48   # SOURCE3 2 0.0000
-    angle_coeff @angle:hs-s6-hs harmonic 35.84 99.02   # SOURCE3 2 0.0595
-    angle_coeff @angle:hs-s6-n1 harmonic 54.71 97.27   # HF/6-31G* 1
-    angle_coeff @angle:hs-s6-o harmonic 51.91 107.60   # SOURCE3 10 0.0343
-    angle_coeff @angle:i-s6-i harmonic 53.90 99.25   # SOURCE3 1
-    angle_coeff @angle:i-s6-o harmonic 47.73 109.74   # SOURCE3 2 0.0000
-    angle_coeff @angle:n1-s6-n1 harmonic 83.71 95.52   # HF/6-31G* 1
-    angle_coeff @angle:n1-s6-o harmonic 78.79 107.52   # HF/6-31G* 1
-    angle_coeff @angle:n2-s6-n2 harmonic 75.20 98.61   # SOURCE3 1
-    angle_coeff @angle:n2-s6-o harmonic 72.08 116.41   # SOURCE3 3 5.0830
-    angle_coeff @angle:n2-s6-oh harmonic 71.75 106.96   # SOURCE3 2 0.0000
-    angle_coeff @angle:n2-s6-os harmonic 73.30 103.25   # SOURCE3 1
-    angle_coeff @angle:n3-s6-n3 harmonic 71.49 98.57   # SOURCE4 7 0.2690
-    angle_coeff @angle:n3-s6-o harmonic 72.90 106.80   # SOURCE3 14 1.7908
-    angle_coeff @angle:n3-s6-os harmonic 72.84 99.26   # SOURCE4 8 0.5141
-    angle_coeff @angle:n4-s6-n4 harmonic 59.97 101.85   # SOURCE3 1 0.0000
-    angle_coeff @angle:n4-s6-o harmonic 65.83 102.92   # SOURCE3 10 1.5434
-    angle_coeff @angle:na-s6-na harmonic 67.74 98.04   # SOURCE3 1
-    angle_coeff @angle:na-s6-o harmonic 70.46 105.67   # SOURCE3 20 0.8019
-    angle_coeff @angle:nh-s6-nh harmonic 70.22 94.56   # SOURCE3 1 0.0000
-    angle_coeff @angle:nh-s6-o harmonic 70.23 109.12   # SOURCE3 6 0.9556
-    angle_coeff @angle:n-s6-n harmonic 66.18 104.16   # SOURCE3 1
-    angle_coeff @angle:n-s6-o harmonic 70.74 105.91   # SOURCE3 8 0.2953
-    angle_coeff @angle:no-s6-no harmonic 61.24 91.63   # SOURCE3 1 0.0000
-    angle_coeff @angle:no-s6-o harmonic 62.67 107.43   # SOURCE3 6 1.5494
-    angle_coeff @angle:n-s6-os harmonic 70.81 99.23   # SOURCE4 5 0.9794
-    angle_coeff @angle:oh-s6-oh harmonic 73.67 100.34   # SOURCE3 6 0.0076
-    angle_coeff @angle:oh-s6-os harmonic 75.33 96.62   # SOURCE4 26 0.6688
-    angle_coeff @angle:oh-s6-p2 harmonic 75.13 109.67   # SOURCE3 2 0.0000
-    angle_coeff @angle:o-s6-o harmonic 74.58 119.73   # SOURCE4 324 2.0530
-    angle_coeff @angle:o-s6-oh harmonic 74.13 108.21   # SOURCE3 18 0.7437
-    angle_coeff @angle:o-s6-os harmonic 74.58 107.84   # SOURCE3 12 0.7025
-    angle_coeff @angle:o-s6-p2 harmonic 76.65 106.61   # SOURCE3 1
-    angle_coeff @angle:o-s6-p3 harmonic 80.16 107.07   # SOURCE3 22 1.0550
-    angle_coeff @angle:o-s6-p4 harmonic 73.92 105.67   # SOURCE3 1
-    angle_coeff @angle:o-s6-p5 harmonic 81.69 106.64   # SOURCE3 1
-    angle_coeff @angle:o-s6-s4 harmonic 63.02 107.85   # SOURCE3 1
-    angle_coeff @angle:o-s6-s harmonic 63.52 110.29   # SOURCE3 6 2.2405
-    angle_coeff @angle:o-s6-s6 harmonic 63.55 106.07   # SOURCE3 1
-    angle_coeff @angle:o-s6-sh harmonic 62.53 106.81   # SOURCE3 6 0.6292
-    angle_coeff @angle:os-s6-os harmonic 74.80 98.70   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-s6-ss harmonic 62.06 107.43   # SOURCE3 10 1.1423
-    angle_coeff @angle:p3-s6-p3 harmonic 94.93 110.17   # SOURCE3 4 5.3678
-    angle_coeff @angle:p5-s6-p5 harmonic 99.25 104.49   # SOURCE3 1
-    angle_coeff @angle:s4-s6-s4 harmonic 61.51 101.99   # SOURCE3 1
-    angle_coeff @angle:s4-s6-s6 harmonic 65.42 90.17   # SOURCE3 1
-    angle_coeff @angle:s6-s6-s6 harmonic 61.12 103.29   # SOURCE3 1
-    angle_coeff @angle:sh-s6-sh harmonic 59.41 106.43   # SOURCE3 1 0.0000
-    angle_coeff @angle:sh-s6-ss harmonic 60.36 102.64   # SOURCE3 1
-    angle_coeff @angle:s-s6-s harmonic 60.63 109.34   # SOURCE3 1 0.0000
-    angle_coeff @angle:ss-s6-ss harmonic 60.46 101.82   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-sh-hs harmonic 43.54 95.64   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-sh-hs harmonic 48.23 95.99   # calculated_based_on_C#C-SH 0
-    angle_coeff @angle:c2-sh-hs harmonic 45.81 97.08   # SOURCE4 5 0.3132
-    angle_coeff @angle:c3-sh-hs harmonic 44.94 96.60   # SOURCE3 12 0.8009
-    angle_coeff @angle:ca-sh-hs harmonic 46.32 94.84   # SOURCE4 13 0.4130
-    angle_coeff @angle:cc-sh-hs harmonic 46.41 95.38   # SOURCE4 8 1.1410
-    angle_coeff @angle:c-sh-hs harmonic 45.96 96.07   # SOURCE3 6 1.1164
-    angle_coeff @angle:f-sh-hs harmonic 48.09 96.50   # SOURCE3 1 0.0000
-    angle_coeff @angle:hs-sh-hs harmonic 37.45 93.72   # SOURCE3 3 0.4777
-    angle_coeff @angle:hs-sh-i harmonic 37.09 96.44   # SOURCE3 1 0.0000
-    angle_coeff @angle:hs-sh-n1 harmonic 51.69 93.51   # HF/6-31G* 1
-    angle_coeff @angle:hs-sh-n2 harmonic 48.12 95.82   # SOURCE3 5 3.1495
-    angle_coeff @angle:hs-sh-n harmonic 48.41 95.59   # SOURCE3 4 3.9065
-    angle_coeff @angle:hs-sh-n3 harmonic 48.06 95.98   # SOURCE3 3 1.1735
-    angle_coeff @angle:hs-sh-n4 harmonic 47.15 93.13   # SOURCE3 3 0.1675
-    angle_coeff @angle:hs-sh-na harmonic 48.12 97.38   # SOURCE3 9 1.0223
-    angle_coeff @angle:hs-sh-nh harmonic 47.52 101.11   # SOURCE3 1 0.0000
-    angle_coeff @angle:hs-sh-no harmonic 47.35 92.93   # SOURCE3 1 0.0000
-    angle_coeff @angle:hs-sh-o harmonic 48.22 109.23   # SOURCE3 2 0.0068
-    angle_coeff @angle:hs-sh-oh harmonic 48.75 98.64   # SOURCE3 2 0.0605
-    angle_coeff @angle:hs-sh-os harmonic 49.35 98.15   # SOURCE3 3 0.1661
-    angle_coeff @angle:hs-sh-p2 harmonic 56.52 99.12   # SOURCE3 10 5.4110
-    angle_coeff @angle:hs-sh-p3 harmonic 53.11 95.81   # SOURCE3 3 0.4396
-    angle_coeff @angle:hs-sh-p4 harmonic 54.01 94.22   # SOURCE3 4 0.7605
-    angle_coeff @angle:hs-sh-p5 harmonic 54.80 94.52   # SOURCE3 3 0.5589
-    angle_coeff @angle:hs-sh-s harmonic 40.94 102.87   # SOURCE3 2 0.0000
-    angle_coeff @angle:hs-sh-s4 harmonic 42.04 92.16   # SOURCE3 3 1.6519
-    angle_coeff @angle:hs-sh-s6 harmonic 42.91 93.83   # SOURCE3 3 1.2561
-    angle_coeff @angle:hs-sh-sh harmonic 42.80 99.07   # SOURCE3 2 0.0000
-    angle_coeff @angle:hs-sh-ss harmonic 42.59 99.17   # SOURCE3 3 0.2457
-    angle_coeff @angle:br-ss-br harmonic 67.00 102.92   # SOURCE3 1 0.0000
-    angle_coeff @angle:br-ss-c3 harmonic 63.06 99.03   # SOURCE3 1 0.0000
-    angle_coeff @angle:c1-ss-c1 harmonic 66.30 98.30   # SOURCE2 1 0.0000
-    angle_coeff @angle:c1-ss-c3 harmonic 62.89 99.90   # SOURCE2 1 0.0000
-    angle_coeff @angle:c2-ss-c2 harmonic 63.71 99.56   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-ss-c3 harmonic 61.87 100.37   # SOURCE4 100 2.3280
-    angle_coeff @angle:c2-ss-cy harmonic 65.30 88.61   # SOURCE4 27 0.4481
-    angle_coeff @angle:c2-ss-n2 harmonic 64.45 106.76   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-ss-na harmonic 65.02 100.51   # SOURCE3 6 6.9702
-    angle_coeff @angle:c2-ss-os harmonic 69.78 89.76   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-ss-ss harmonic 64.78 92.26   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-ss-c3 harmonic 60.63 99.92   # SOURCE3 14 2.0723
-    angle_coeff @angle:c3-ss-ca harmonic 60.80 102.12   # SOURCE4 161 1.3084
-    angle_coeff @angle:c3-ss-cc harmonic 61.74 100.75   # CORR 87
-    angle_coeff @angle:c3-ss-cd harmonic 61.74 100.75   # CORR 87
-    angle_coeff @angle:c3-ss-cl harmonic 56.40 99.40   # SOURCE2 1 0.0000
-    angle_coeff @angle:c3-ss-cy harmonic 61.94 94.32   # SOURCE4 62 0.3646
-    angle_coeff @angle:c3-ss-f harmonic 63.40 97.49   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-ss-i harmonic 56.03 100.00   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-ss-n1 harmonic 65.93 98.44   # HF/6-31G* 1
-    angle_coeff @angle:c3-ss-n2 harmonic 65.94 96.42   # SOURCE3 5 1.3604
-    angle_coeff @angle:c3-ss-n3 harmonic 64.10 98.83   # SOURCE3 3 0.2909
-    angle_coeff @angle:c3-ss-n harmonic 63.71 100.30   # SOURCE3 4 0.6579
-    angle_coeff @angle:c3-ss-n4 harmonic 62.94 97.79   # SOURCE3 3 0.2002
-    angle_coeff @angle:c3-ss-na harmonic 63.51 100.14   # SOURCE3 12 1.7415
-    angle_coeff @angle:c3-ss-nh harmonic 63.75 100.63   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-ss-no harmonic 62.40 98.62   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-ss-o harmonic 64.67 106.60   # SOURCE3 2 1.6714
-    angle_coeff @angle:c3-ss-oh harmonic 65.29 98.28   # SOURCE3 2 1.4326
-    angle_coeff @angle:c3-ss-os harmonic 64.97 98.21   # SOURCE3 4 1.7097
-    angle_coeff @angle:c3-ss-p2 harmonic 80.22 98.41   # SOURCE3 8 0.9454
-    angle_coeff @angle:c3-ss-p3 harmonic 76.29 98.70   # SOURCE3 3 0.0356
-    angle_coeff @angle:c3-ss-p4 harmonic 76.93 98.16   # SOURCE3 4 0.1361
-    angle_coeff @angle:c3-ss-p5 harmonic 75.86 100.22   # SOURCE4 23 1.1410
-    angle_coeff @angle:c3-ss-s4 harmonic 60.11 96.37   # SOURCE3 3 0.0202
-    angle_coeff @angle:c3-ss-s harmonic 59.94 101.90   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-ss-s6 harmonic 60.94 96.76   # SOURCE3 3 1.5680
-    angle_coeff @angle:c3-ss-sh harmonic 60.36 101.93   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-ss-ss harmonic 60.34 103.10   # SOURCE4 70 1.3377
-    angle_coeff @angle:ca-ss-ca harmonic 62.76 98.71   # SOURCE4 97 1.2321
-    angle_coeff @angle:ca-ss-cc harmonic 66.53 89.47   # CORR 134
-    angle_coeff @angle:ca-ss-cd harmonic 66.53 89.47   # CORR 134
-    angle_coeff @angle:ca-ss-cl harmonic 56.45 101.05   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-ss-n harmonic 65.76 97.16   # SOURCE3 1
-    angle_coeff @angle:ca-ss-na harmonic 64.76 99.32   # SOURCE3 1
-    angle_coeff @angle:ca-ss-nc harmonic 69.21 94.76   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-ss-nd harmonic 69.21 94.76   # SOURCE3 1 same_as_ca-ss-nc
-    angle_coeff @angle:ca-ss-ss harmonic 60.39 104.90   # SOURCE4 19 0.8743
-    angle_coeff @angle:c-ss-c2 harmonic 65.63 92.43   # SOURCE3 1 0.0000
-    angle_coeff @angle:c-ss-c3 harmonic 61.48 100.29   # SOURCE3 5 2.2127
-    angle_coeff @angle:c-ss-c harmonic 62.20 101.40   # SOURCE3 1 0.0000
-    angle_coeff @angle:c-ss-cc harmonic 65.61 92.43   # SOURCE4 14 2.3600
-    angle_coeff @angle:cc-ss-cc harmonic 67.01 89.91   # SOURCE3 11 2.2164
-    angle_coeff @angle:cc-ss-cd harmonic 67.07 89.74   # SOURCE4 49 0.7509
-    angle_coeff @angle:cc-ss-n harmonic 66.42 97.16   # SOURCE3 1 same_as_cd-ss-n
-    angle_coeff @angle:cc-ss-na harmonic 65.39 99.33   # SOURCE3 18 same_as_cd-ss-na
-    angle_coeff @angle:cc-ss-nc harmonic 70.31 94.08   # CORR 13
-    angle_coeff @angle:cc-ss-os harmonic 66.48 98.81   # SOURCE3 2 2.1583
-    angle_coeff @angle:cc-ss-ss harmonic 63.91 94.76   # CORR 13
-    angle_coeff @angle:cd-ss-cd harmonic 67.01 89.91   # SOURCE3 11 2.2164
-    angle_coeff @angle:cd-ss-n harmonic 66.42 97.16   # SOURCE3 1 0.0000
-    angle_coeff @angle:cd-ss-na harmonic 65.39 99.33   # SOURCE3 18 2.5847
-    angle_coeff @angle:cd-ss-nd harmonic 70.31 94.08   # CORR 13
-    angle_coeff @angle:cd-ss-os harmonic 66.48 98.81   # SOURCE3 2 same_as_cc-ss-os
-    angle_coeff @angle:cd-ss-ss harmonic 63.91 94.76   # CORR 13
-    angle_coeff @angle:cl-ss-cl harmonic 52.39 103.37   # SOURCE3 1 0.0000
-    angle_coeff @angle:cx-ss-cx harmonic 87.49 48.30   # SOURCE2 1 0.0000
-    angle_coeff @angle:f-ss-f harmonic 66.18 98.30   # SOURCE2 1 0.0000
-    angle_coeff @angle:f-ss-ss harmonic 59.85 108.30   # SOURCE2 1 0.0000
-    angle_coeff @angle:i-ss-i harmonic 58.15 106.29   # SOURCE3 1 0.0000
-    angle_coeff @angle:n1-ss-n1 harmonic 73.07 96.96   # HF/6-31G* 1
-    angle_coeff @angle:n2-ss-n2 harmonic 71.12 96.75   # SOURCE3 1 0.0000
-    angle_coeff @angle:n3-ss-n3 harmonic 66.50 102.34   # SOURCE3 1 0.0000
-    angle_coeff @angle:n4-ss-n4 harmonic 63.55 101.19   # SOURCE3 1 0.0000
-    angle_coeff @angle:na-ss-na harmonic 65.92 102.81   # SOURCE3 1 0.0000
-    angle_coeff @angle:nc-ss-nc harmonic 75.03 97.94   # CORR 9
-    angle_coeff @angle:nd-ss-nd harmonic 75.03 97.94   # CORR 9
-    angle_coeff @angle:nh-ss-nh harmonic 65.30 107.89   # SOURCE3 1 0.0000
-    angle_coeff @angle:n-ss-n harmonic 66.45 103.10   # SOURCE3 1 0.0000
-    angle_coeff @angle:no-ss-no harmonic 61.43 106.43   # SOURCE3 1 0.0000
-    angle_coeff @angle:oh-ss-oh harmonic 68.23 104.25   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-ss-o harmonic 69.80 119.30   # SOURCE2 1 0.0000
-    angle_coeff @angle:o-ss-p5 harmonic 78.64 106.41   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-ss-s6 harmonic 62.35 105.39   # SOURCE3 1
-    angle_coeff @angle:os-ss-os harmonic 67.76 102.99   # SOURCE3 1 0.0000
-    angle_coeff @angle:o-ss-ss harmonic 62.04 112.70   # SOURCE2 1 0.0000
-    angle_coeff @angle:p2-ss-p2 harmonic 105.52 99.52   # SOURCE3 1 0.0000
-    angle_coeff @angle:p3-ss-p3 harmonic 96.77 101.67   # SOURCE3 1
-    angle_coeff @angle:p5-ss-p5 harmonic 103.25 89.83   # SOURCE3 1 0.0000
-    angle_coeff @angle:s4-ss-s4 harmonic 60.86 96.08   # SOURCE3 1 0.0000
-    angle_coeff @angle:s4-ss-s6 harmonic 59.93 101.26   # SOURCE3 1
-    angle_coeff @angle:s6-ss-s6 harmonic 60.46 101.81   # SOURCE3 1 0.0000
-    angle_coeff @angle:sh-ss-sh harmonic 60.28 107.54   # SOURCE3 1 0.0000
-    angle_coeff @angle:sh-ss-ss harmonic 60.81 106.53   # SOURCE3 1
-    angle_coeff @angle:s-ss-s harmonic 57.67 115.04   # SOURCE3 1
-    angle_coeff @angle:ss-ss-ss harmonic 60.44 108.76   # SOURCE4 8 0.2385
-    angle_coeff @angle:c3-sx-ca harmonic 61.85 96.41   # SOURCE4 13 0.3130
-    angle_coeff @angle:c3-sx-cc harmonic 62.52 95.11   # SOURCE4 17 0.6557
-    angle_coeff @angle:c3-sx-ce harmonic 62.82 94.95   # SOURCE3 3 0.0007
-    angle_coeff @angle:c3-sx-cf harmonic 62.82 94.95   # SOURCE3 3 same_as_c3-sx-ce
-    angle_coeff @angle:c3-sx-ne harmonic 65.33 90.06   # SOURCE3 5 1.9627
-    angle_coeff @angle:c3-sx-nf harmonic 65.33 90.06   # SOURCE3 5 same_as_c3-sx-ne
-    angle_coeff @angle:c3-sx-o harmonic 64.94 107.88   # SOURCE3 30 0.8721
-    angle_coeff @angle:c3-sx-pe harmonic 76.99 94.32   # SOURCE3 7 0.5547
-    angle_coeff @angle:c3-sx-pf harmonic 76.99 94.32   # SOURCE3 7 same_as_c3-sx-pe
-    angle_coeff @angle:c3-sx-px harmonic 74.26 96.46   # SOURCE3 3 1.3351
-    angle_coeff @angle:c3-sx-py harmonic 74.13 95.67   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-sx-sx harmonic 57.22 91.47   # SOURCE3 4 1.9919
-    angle_coeff @angle:c3-sx-sy harmonic 58.71 95.47   # SOURCE3 3 2.8422
-    angle_coeff @angle:ca-sx-ca harmonic 61.97 95.21   # SOURCE3 1 0.0000
-    angle_coeff @angle:ca-sx-o harmonic 64.82 106.89   # SOURCE4 25 0.5562
-    angle_coeff @angle:c-sx-c3 harmonic 62.01 92.71   # SOURCE3 3 0.3095
-    angle_coeff @angle:c-sx-c harmonic 62.83 86.85   # SOURCE3 1 0.0000
-    angle_coeff @angle:cc-sx-o harmonic 65.92 104.49   # SOURCE4 17 1.7759
-    angle_coeff @angle:ce-sx-ce harmonic 63.02 94.96   # SOURCE3 1 0.0000
-    angle_coeff @angle:ce-sx-o harmonic 65.38 107.47   # SOURCE3 5 0.3128
-    angle_coeff @angle:cf-sx-cf harmonic 63.02 94.96   # SOURCE3 1 same_as_ce-sx-ce
-    angle_coeff @angle:cf-sx-o harmonic 65.38 107.47   # SOURCE3 5 same_as_ce-sx-o
-    angle_coeff @angle:c-sx-o harmonic 63.47 106.17   # SOURCE3 5 0.9477
-    angle_coeff @angle:ne-sx-ne harmonic 66.37 90.17   # SOURCE3 1 0.0000
-    angle_coeff @angle:ne-sx-o harmonic 65.36 109.20   # SOURCE3 7 1.4542
-    angle_coeff @angle:nf-sx-nf harmonic 66.37 90.17   # SOURCE3 1 same_as_ne-sx-ne
-    angle_coeff @angle:nf-sx-o harmonic 65.36 109.20   # SOURCE3 7 same_as_ne-sx-o
-    angle_coeff @angle:o-sx-pe harmonic 77.00 106.43   # SOURCE3 9 2.8345
-    angle_coeff @angle:o-sx-pf harmonic 77.00 106.43   # SOURCE3 9 same_as_o-sx-pe
-    angle_coeff @angle:o-sx-px harmonic 75.16 104.77   # SOURCE3 3 1.9810
-    angle_coeff @angle:o-sx-py harmonic 73.10 109.13   # SOURCE3 7 5.6840
-    angle_coeff @angle:o-sx-sx harmonic 55.68 104.65   # SOURCE3 6 3.0524
-    angle_coeff @angle:o-sx-sy harmonic 59.44 103.41   # SOURCE3 5 0.9618
-    angle_coeff @angle:pe-sx-pe harmonic 99.19 92.62   # SOURCE3 1 0.0000
-    angle_coeff @angle:pf-sx-pf harmonic 99.19 92.62   # SOURCE3 1 same_as_pe-sx-pe
-    angle_coeff @angle:py-sx-py harmonic 110.11 69.23   # SOURCE3 3 17.4143
-    angle_coeff @angle:sx-sx-sx harmonic 58.65 84.90   # SOURCE3 1 0.0000
-    angle_coeff @angle:sy-sx-sy harmonic 59.25 93.52   # SOURCE3 1 0.0000
-    angle_coeff @angle:c3-sy-ca harmonic 60.74 103.86   # SOURCE4 54 0.3180
-    angle_coeff @angle:c3-sy-cc harmonic 61.24 102.19   # SOURCE4 12 1.5324
-    angle_coeff @angle:c3-sy-ce harmonic 60.79 103.81   # SOURCE3 3 0.3368
-    angle_coeff @angle:c3-sy-cf harmonic 60.79 103.81   # SOURCE3 3 same_as_c3-sy-ce
-    angle_coeff @angle:c3-sy-ne harmonic 63.01 103.12   # SOURCE3 5 4.1882
-    angle_coeff @angle:c3-sy-nf harmonic 63.01 103.12   # SOURCE3 5 same_as_c3-sy-ne
-    angle_coeff @angle:c3-sy-o harmonic 65.97 108.48   # SOURCE3 62 0.8576
-    angle_coeff @angle:c3-sy-pe harmonic 71.79 106.03   # SOURCE3 6 2.6117
-    angle_coeff @angle:c3-sy-pf harmonic 71.79 106.03   # SOURCE3 6 same_as_c3-sy-pe
-    angle_coeff @angle:c3-sy-px harmonic 71.71 103.62   # SOURCE3 3 0.7078
-    angle_coeff @angle:c3-sy-py harmonic 73.48 103.39   # SOURCE3 3 0.4563
-    angle_coeff @angle:c3-sy-sx harmonic 56.27 104.64   # SOURCE3 3 4.6276
-    angle_coeff @angle:c3-sy-sy harmonic 57.43 100.78   # SOURCE3 4 1.1633
-    angle_coeff @angle:ca-sy-ca harmonic 60.65 104.04   # SOURCE4 25 2.0762
-    angle_coeff @angle:ca-sy-cc harmonic 60.36 105.09   # SOURCE4 5 0.3628
-    angle_coeff @angle:ca-sy-n3 harmonic 64.10 102.48   # SOURCE4 180 1.0802
-    angle_coeff @angle:ca-sy-n harmonic 62.89 105.45   # SOURCE4 51 1.1497
-    angle_coeff @angle:ca-sy-ne harmonic 62.86 103.47   # SOURCE4 11 1.6071
-    angle_coeff @angle:ca-sy-nh harmonic 62.86 105.59   # SOURCE4 78 1.5805
-    angle_coeff @angle:ca-sy-o harmonic 65.84 108.73   # SOURCE3 26 1.2638
-    angle_coeff @angle:ca-sy-oh harmonic 65.64 101.25   # SOURCE4 23 0.9100
-    angle_coeff @angle:ca-sy-os harmonic 67.64 92.98   # SOURCE3 1 0.0000
-    angle_coeff @angle:c-sy-c3 harmonic 60.09 101.25   # SOURCE3 3 1.1850
-    angle_coeff @angle:c-sy-c harmonic 59.23 99.81   # SOURCE3 1 0.0000
-    angle_coeff @angle:cc-sy-n3 harmonic 64.10 102.54   # CORR 30
-    angle_coeff @angle:cc-sy-o harmonic 66.17 107.71   # CORR 100
-    angle_coeff @angle:cd-sy-n3 harmonic 64.10 102.54   # CORR 30
-    angle_coeff @angle:cd-sy-nh harmonic 65.53 97.20   # SOURCE4 6 0.2429
-    angle_coeff @angle:cd-sy-o harmonic 66.17 107.71   # CORR 100
-    angle_coeff @angle:ce-sy-ce harmonic 61.09 102.78   # SOURCE3 1 0.0000
-    angle_coeff @angle:ce-sy-o harmonic 66.35 107.25   # SOURCE3 10 0.5477
-    angle_coeff @angle:cf-sy-cf harmonic 61.09 102.78   # SOURCE3 1 same_as_ce-sy-ce
-    angle_coeff @angle:cf-sy-o harmonic 66.35 107.25   # SOURCE3 10 same_as_ce-sy-o
-    angle_coeff @angle:c-sy-o harmonic 64.07 107.23   # SOURCE3 10 0.8425
-    angle_coeff @angle:f-sy-o harmonic 63.64 105.60   # SOURCE4 7 0.2000
-    angle_coeff @angle:n2-sy-o harmonic 61.16 123.53   # SOURCE4 6 1.2388
-    angle_coeff @angle:n3-sy-ne harmonic 66.36 102.40   # SOURCE4 5 1.3390
-    angle_coeff @angle:n3-sy-o harmonic 70.45 107.11   # SOURCE4 375 1.1257
-    angle_coeff @angle:na-sy-na harmonic 67.74 98.04   # SOURCE3 1
-    angle_coeff @angle:nc-sy-nc harmonic 75.24 98.04   # SOURCE3 2
-    angle_coeff @angle:nd-sy-nd harmonic 75.24 98.04   # SOURCE3 2
-    angle_coeff @angle:ne-sy-ne harmonic 66.58 98.62   # SOURCE3 1 0.0000
-    angle_coeff @angle:ne-sy-o harmonic 68.89 107.06   # SOURCE3 14 2.2705
-    angle_coeff @angle:nf-sy-nf harmonic 66.58 98.62   # SOURCE3 1 same_as_ne-sy-ne
-    angle_coeff @angle:nf-sy-o harmonic 68.89 107.06   # SOURCE3 14 same_as_ne-sy-o
-    angle_coeff @angle:nh-sy-o harmonic 70.18 106.38   # SOURCE4 123 1.6517
-    angle_coeff @angle:n-sy-o harmonic 69.79 107.50   # SOURCE4 61 1.8720
-    angle_coeff @angle:o-sy-o harmonic 72.40 121.88   # SOURCE3 46 0.9495
-    angle_coeff @angle:o-sy-oh harmonic 72.26 106.93   # SOURCE3 8 0.7424
-    angle_coeff @angle:o-sy-os harmonic 70.39 108.31   # SOURCE4 7 0.1222
-    angle_coeff @angle:o-sy-pe harmonic 75.40 106.90   # SOURCE3 12 1.4524
-    angle_coeff @angle:o-sy-pf harmonic 75.40 106.90   # SOURCE3 12 same_as_o-sy-pe
-    angle_coeff @angle:o-sy-px harmonic 74.45 106.17   # SOURCE3 6 0.7059
-    angle_coeff @angle:o-sy-py harmonic 76.54 106.67   # SOURCE3 10 0.6478
-    angle_coeff @angle:o-sy-sx harmonic 58.62 106.33   # SOURCE3 10 2.0456
-    angle_coeff @angle:o-sy-sy harmonic 58.79 106.19   # SOURCE3 12 0.1754
-    angle_coeff @angle:py-sy-py harmonic 92.79 104.49   # SOURCE3 1 0.0000
-    angle_coeff @angle:sx-sy-sx harmonic 56.74 101.99   # SOURCE3 1 0.0000
-    angle_coeff @angle:sy-sy-sy harmonic 56.50 103.29   # SOURCE3 1 0.0000
-    angle_coeff @angle:c2-c1-cf harmonic 58.18 179.01   # NEW 6
-    angle_coeff @angle:c3-c1-ch harmonic 55.79 178.52   # NEW 39
-    angle_coeff @angle:nf-c1-s harmonic 57.59 175.81   # NEW 8
-    angle_coeff @angle:br-c2-cf harmonic 63.21 121.59   # NEW 7
-    angle_coeff @angle:cd-c2-h4 harmonic 49.19 120.33   # NEW 7
-    angle_coeff @angle:cd-c2-nh harmonic 69.46 122.96   # NEW 10
-    angle_coeff @angle:cd-c2-o harmonic 72.80 123.59   # NEW 6
-    angle_coeff @angle:cf-c2-cl harmonic 58.06 123.90   # NEW 11
-    angle_coeff @angle:cf-c2-h4 harmonic 49.38 122.29   # NEW 75
-    angle_coeff @angle:cf-c2-na harmonic 68.82 123.71   # NEW 6
-    angle_coeff @angle:cf-c2-nh harmonic 70.64 120.72   # NEW 93
-    angle_coeff @angle:cf-c2-no harmonic 68.45 119.65   # NEW 5
-    angle_coeff @angle:cf-c2-o harmonic 73.66 123.08   # NEW 5
-    angle_coeff @angle:cf-c2-oh harmonic 70.90 123.27   # NEW 42
-    angle_coeff @angle:cf-c2-os harmonic 70.47 122.52   # NEW 51
-    angle_coeff @angle:h4-c2-nf harmonic 52.87 119.63   # NEW 10
-    angle_coeff @angle:h5-c2-nf harmonic 52.76 119.62   # NEW 17
-    angle_coeff @angle:nf-c2-os harmonic 74.86 118.76   # NEW 5
-    angle_coeff @angle:nf-c2-ss harmonic 65.41 120.06   # NEW 9
-    angle_coeff @angle:n-c2-nf harmonic 70.89 125.38   # NEW 10
-    angle_coeff @angle:ca-c3-cf harmonic 63.81 112.33   # NEW 51
-    angle_coeff @angle:cd-c3-cx harmonic 63.85 112.55   # NEW 5
-    angle_coeff @angle:c-c3-cf harmonic 64.02 111.98   # NEW 16
-    angle_coeff @angle:cd-c3-hx harmonic 47.17 111.02   # NEW 9
-    angle_coeff @angle:cd-c3-n2 harmonic 66.85 110.47   # NEW 11
-    angle_coeff @angle:cd-c3-n4 harmonic 64.88 115.58   # NEW 6
-    angle_coeff @angle:cd-c3-na harmonic 66.43 113.39   # NEW 8
-    angle_coeff @angle:cd-c3-p5 harmonic 76.89 116.23   # NEW 6
-    angle_coeff @angle:cf-c3-cf harmonic 64.24 111.44   # NEW 18
-    angle_coeff @angle:cf-c3-n harmonic 67.09 110.41   # NEW 6
-    angle_coeff @angle:cf-c3-oh harmonic 68.00 111.05   # NEW 17
-    angle_coeff @angle:cf-c3-os harmonic 68.64 108.10   # NEW 16
-    angle_coeff @angle:cf-c3-ss harmonic 61.87 111.10   # NEW 7
-    angle_coeff @angle:cd-ca-cq harmonic 64.63 124.30   # NEW 10
-    angle_coeff @angle:cf-ca-na harmonic 67.44 119.85   # NEW 9
-    angle_coeff @angle:ch-ca-cq harmonic 65.26 121.53   # NEW 12
-    angle_coeff @angle:cl-ca-cq harmonic 58.19 120.31   # NEW 18
-    angle_coeff @angle:cq-ca-f harmonic 67.10 119.39   # NEW 16
-    angle_coeff @angle:cq-ca-h4 harmonic 48.15 120.03   # NEW 27
-    angle_coeff @angle:cq-ca-na harmonic 72.91 108.79   # NEW 165
-    angle_coeff @angle:cq-ca-nb harmonic 68.56 123.72   # NEW 50
-    angle_coeff @angle:cq-ca-nh harmonic 68.66 121.52   # NEW 11
-    angle_coeff @angle:cq-ca-oh harmonic 69.26 120.96   # NEW 12
-    angle_coeff @angle:cq-ca-ss harmonic 63.87 112.75   # NEW 8
-    angle_coeff @angle:ca-c-nf harmonic 67.74 114.39   # NEW 5
-    angle_coeff @angle:br-cd-c harmonic 63.98 115.68   # NEW 8
-    angle_coeff @angle:br-cd-cd harmonic 61.82 124.89   # NEW 8
-    angle_coeff @angle:br-cd-cc harmonic 62.26 124.56   # NEW 32
-    angle_coeff @angle:br-cd-na harmonic 64.60 121.42   # NEW 6
-    angle_coeff @angle:ca-cd-cf harmonic 62.51 127.87   # NEW 11
-    angle_coeff @angle:ca-cd-nh harmonic 67.46 122.45   # NEW 9
-    angle_coeff @angle:cd-c-cf harmonic 64.64 115.68   # NEW 6
-    angle_coeff @angle:cd-cd-f harmonic 66.35 119.41   # NEW 7
-    angle_coeff @angle:c-cd-ch harmonic 64.98 118.14   # NEW 7
-    angle_coeff @angle:cd-cd-sy harmonic 59.22 128.36   # NEW 8
-    angle_coeff @angle:cc-cd-f harmonic 67.42 121.08   # NEW 28
-    angle_coeff @angle:cc-cd-no harmonic 65.78 128.95   # NEW 117
-    angle_coeff @angle:c-cd-f harmonic 66.16 116.87   # NEW 16
-    angle_coeff @angle:ch-cd-na harmonic 67.51 122.35   # NEW 5
-    angle_coeff @angle:ch-cd-ss harmonic 62.33 120.70   # NEW 12
-    angle_coeff @angle:cd-c-h4 harmonic 47.13 115.45   # NEW 5
-    angle_coeff @angle:cl-cd-na harmonic 59.37 121.61   # NEW 12
-    angle_coeff @angle:cl-cd-ss harmonic 58.09 119.85   # NEW 11
-    angle_coeff @angle:c-cd-nf harmonic 67.11 119.88   # NEW 6
-    angle_coeff @angle:cd-c-s harmonic 61.67 127.94   # NEW 12
-    angle_coeff @angle:cd-c-ss harmonic 63.47 112.52   # NEW 10
-    angle_coeff @angle:cx-cd-nc harmonic 65.61 127.75   # NEW 12
-    angle_coeff @angle:cx-cd-os harmonic 67.94 118.08   # NEW 10
-    angle_coeff @angle:cc-c-cx harmonic 63.88 117.46   # NEW 13
-    angle_coeff @angle:cc-c-nc harmonic 68.65 113.75   # NEW 14
-    angle_coeff @angle:cf-c-cx harmonic 63.95 116.25   # NEW 6
-    angle_coeff @angle:cf-c-h4 harmonic 46.93 114.88   # NEW 19
-    angle_coeff @angle:cf-c-ss harmonic 63.94 110.39   # NEW 5
-    angle_coeff @angle:na-cd-no harmonic 68.48 124.90   # NEW 48
-    angle_coeff @angle:na-cd-oh harmonic 73.25 117.26   # NEW 16
-    angle_coeff @angle:na-cd-sx harmonic 63.25 117.04   # NEW 13
-    angle_coeff @angle:na-cd-sy harmonic 63.13 120.55   # NEW 7
-    angle_coeff @angle:nd-cd-no harmonic 69.31 121.54   # NEW 7
-    angle_coeff @angle:nc-cd-nc harmonic 70.88 128.17   # NEW 7
-    angle_coeff @angle:nc-cd-nf harmonic 69.29 129.66   # NEW 7
-    angle_coeff @angle:nc-cd-no harmonic 69.90 122.68   # NEW 16
-    angle_coeff @angle:nc-cd-sh harmonic 62.75 124.92   # NEW 5
-    angle_coeff @angle:nc-cd-sx harmonic 60.81 127.60   # NEW 14
-    angle_coeff @angle:nc-cd-sy harmonic 62.75 123.08   # NEW 13
-    angle_coeff @angle:nf-cd-ss harmonic 65.39 116.99   # NEW 7
-    angle_coeff @angle:n-cd-n2 harmonic 74.78 114.48   # NEW 15
-    angle_coeff @angle:no-cd-os harmonic 71.01 117.59   # NEW 62
-    angle_coeff @angle:no-cd-ss harmonic 63.76 121.10   # NEW 10
-    angle_coeff @angle:ca-cc-cf harmonic 65.09 125.10   # NEW 9
-    angle_coeff @angle:ca-cc-na harmonic 67.03 123.45   # NEW 39
-    angle_coeff @angle:cd-cc-cg harmonic 64.92 126.05   # NEW 30
-    angle_coeff @angle:cd-cc-cy harmonic 63.93 122.13   # NEW 10
-    angle_coeff @angle:cd-cc-nd harmonic 69.42 123.82   # NEW 14
-    angle_coeff @angle:cc-cc-cy harmonic 63.17 120.93   # NEW 6
-    angle_coeff @angle:cf-cc-nc harmonic 68.22 124.90   # NEW 5
-    angle_coeff @angle:c-cc-h4 harmonic 46.77 118.19   # NEW 8
-    angle_coeff @angle:na-cc-nh harmonic 72.43 116.98   # NEW 46
-    angle_coeff @angle:na-cc-ss harmonic 67.07 111.46   # NEW 20
-    angle_coeff @angle:nc-cc-nc harmonic 69.47 125.58   # NEW 13
-    angle_coeff @angle:oh-cc-os harmonic 75.54 111.61   # NEW 6
-    angle_coeff @angle:c2-cf-cl harmonic 57.87 119.51   # NEW 24
-    angle_coeff @angle:c2-cf-h4 harmonic 48.64 125.58   # NEW 11
-    angle_coeff @angle:c2-cf-n1 harmonic 72.67 117.85   # NEW 7
-    angle_coeff @angle:c2-cf-na harmonic 69.29 119.19   # NEW 5
-    angle_coeff @angle:c2-cf-oh harmonic 70.32 123.78   # NEW 10
-    angle_coeff @angle:c3-cf-ch harmonic 63.79 118.48   # NEW 8
-    angle_coeff @angle:c3-cf-ne harmonic 67.26 120.75   # NEW 6
-    angle_coeff @angle:c3-cf-nh harmonic 65.76 119.90   # NEW 5
-    angle_coeff @angle:ca-cf-cf harmonic 63.84 119.62   # NEW 14
-    angle_coeff @angle:ca-cf-cl harmonic 57.99 114.22   # NEW 6
-    angle_coeff @angle:ca-cf-h4 harmonic 46.71 116.86   # NEW 74
-    angle_coeff @angle:ca-cf-nh harmonic 67.87 115.51   # NEW 93
-    angle_coeff @angle:ca-cf-os harmonic 68.60 115.58   # NEW 8
-    angle_coeff @angle:ca-cf-ss harmonic 61.21 117.73   # NEW 5
-    angle_coeff @angle:c-cf-ca harmonic 63.79 117.98   # NEW 8
-    angle_coeff @angle:cd-cf-cc harmonic 63.28 130.36   # NEW 5
-    angle_coeff @angle:c-cf-cf harmonic 63.46 120.89   # NEW 16
-    angle_coeff @angle:c-cf-ch harmonic 64.57 118.32   # NEW 15
-    angle_coeff @angle:cd-cf-h4 harmonic 47.52 115.40   # NEW 29
-    angle_coeff @angle:c-cf-cl harmonic 57.67 115.40   # NEW 6
-    angle_coeff @angle:cd-cf-nh harmonic 67.31 119.17   # NEW 8
-    angle_coeff @angle:c-cf-cy harmonic 72.72 88.22   # NEW 19
-    angle_coeff @angle:cf-cf-cl harmonic 57.29 117.93   # NEW 12
-    angle_coeff @angle:cf-cf-oh harmonic 69.29 116.89   # NEW 11
-    angle_coeff @angle:ce-cf-cy harmonic 60.53 137.74   # NEW 13
-    angle_coeff @angle:ce-cf-h4 harmonic 49.02 123.76   # NEW 5
-    angle_coeff @angle:ce-cf-n1 harmonic 72.03 120.03   # NEW 6
-    angle_coeff @angle:ce-cf-nh harmonic 69.48 121.52   # NEW 12
-    angle_coeff @angle:ch-cf-n2 harmonic 69.59 121.43   # NEW 6
-    angle_coeff @angle:c-cf-oh harmonic 68.34 117.92   # NEW 5
-    angle_coeff @angle:c-cf-os harmonic 69.09 113.78   # NEW 21
-    angle_coeff @angle:h4-cf-n1 harmonic 52.58 116.36   # NEW 7
-    angle_coeff @angle:h4-cf-nf harmonic 49.72 115.81   # NEW 7
-    angle_coeff @angle:n2-cf-os harmonic 74.58 118.13   # NEW 6
-    angle_coeff @angle:n2-cf-ss harmonic 64.40 117.23   # NEW 6
-    angle_coeff @angle:nf-cf-nh harmonic 71.89 112.91   # NEW 12
-    angle_coeff @angle:ne-cf-nh harmonic 73.31 118.13   # NEW 6
-    angle_coeff @angle:ca-ce-cd harmonic 62.70 130.80   # NEW 12
-    angle_coeff @angle:c-ce-cc harmonic 64.25 117.76   # NEW 10
-    angle_coeff @angle:c-ce-n2 harmonic 70.16 114.88   # NEW 5
-    angle_coeff @angle:h4-ce-nf harmonic 52.29 120.21   # NEW 6
-    angle_coeff @angle:c1-ch-cd harmonic 56.97 178.60   # NEW 6
-    angle_coeff @angle:ch-cg-cg harmonic 58.68 179.67   # NEW 7
-    angle_coeff @angle:n-c-nf harmonic 74.43 110.37   # NEW 10
-    angle_coeff @angle:ca-cq-na harmonic 68.78 119.43   # NEW 21
-    angle_coeff @angle:nb-cq-nb harmonic 71.31 125.72   # NEW 5
-    angle_coeff @angle:cd-cx-hc harmonic 47.37 113.84   # NEW 15
-    angle_coeff @angle:cf-cy-h2 harmonic 45.50 117.25   # NEW 17
-    angle_coeff @angle:cf-cy-n harmonic 74.69 88.02   # NEW 14
-    angle_coeff @angle:cf-cy-ss harmonic 58.47 121.33   # NEW 13
-    angle_coeff @angle:cd-n2-na harmonic 73.01 108.92   # NEW 9
-    angle_coeff @angle:cd-n2-nh harmonic 70.37 118.47   # NEW 6
-    angle_coeff @angle:c3-n4-cd harmonic 62.84 111.09   # NEW 7
-    angle_coeff @angle:c3-na-cq harmonic 63.76 119.46   # NEW 7
-    angle_coeff @angle:ca-na-cq harmonic 65.88 120.96   # NEW 20
-    angle_coeff @angle:cd-na-cf harmonic 63.05 126.61   # NEW 8
-    angle_coeff @angle:cq-nb-nb harmonic 68.79 121.11   # NEW 12
-    angle_coeff @angle:c-n-cf harmonic 62.21 131.83   # NEW 146
-    angle_coeff @angle:ca-nc-nd harmonic 73.55 108.41   # NEW 9
-    angle_coeff @angle:c2-nf-ch harmonic 68.36 123.58   # NEW 12
-    angle_coeff @angle:c-nf-sy harmonic 61.66 116.05   # NEW 6
-    angle_coeff @angle:c3-nh-ce harmonic 63.47 119.92   # NEW 20
-    angle_coeff @angle:cd-nh-n2 harmonic 68.23 119.66   # NEW 5
-    angle_coeff @angle:cd-nh-sy harmonic 61.22 122.91   # NEW 23
-    angle_coeff @angle:cf-nh-sy harmonic 63.58 112.97   # NEW 7
-    angle_coeff @angle:hn-n-nd harmonic 50.74 115.24   # NEW 10
-    angle_coeff @angle:cd-no-o harmonic 70.34 117.52   # NEW 198
-    angle_coeff @angle:n3-py-nf harmonic 41.93 108.44   # NEW 12
-    angle_coeff @angle:cd-s6-o harmonic 70.23 103.63   # NEW 9
-    angle_coeff @angle:cd-sh-hs harmonic 46.41 95.38   # NEW 8
-    angle_coeff @angle:c-ss-cd harmonic 65.61 92.43   # NEW 14
-    angle_coeff @angle:c3-sx-cd harmonic 62.52 95.11   # NEW 17
-    angle_coeff @angle:cd-sx-o harmonic 65.92 104.49   # NEW 17
-    angle_coeff @angle:c3-sy-cd harmonic 61.24 102.19   # NEW 12
-    angle_coeff @angle:ca-sy-cd harmonic 60.36 105.09   # NEW 5
-    angle_coeff @angle:ca-sy-nf harmonic 62.86 103.47   # NEW 11
-    angle_coeff @angle:cc-sy-nh harmonic 65.53 97.20   # NEW 6
-    angle_coeff @angle:n3-sy-nf harmonic 66.36 102.40   # NEW 5
-  } # (end of angle_coeffs)
-
-  write_once("Data Angles By Type") {
-    @angle:hw-ow-hw @atom:hw @atom:ow @atom:hw
-    @angle:hw-hw-ow @atom:hw @atom:hw @atom:ow
-    @angle:br-c1-br @atom:br @atom:c1 @atom:br
-    @angle:br-c1-c1 @atom:br @atom:c1 @atom:c1
-    @angle:c1-c1-c1 @atom:c1 @atom:c1 @atom:c1
-    @angle:c1-c1-c2 @atom:c1 @atom:c1 @atom:c2
-    @angle:c1-c1-c3 @atom:c1 @atom:c1 @atom:c3
-    @angle:c1-c1-ca @atom:c1 @atom:c1 @atom:ca
-    @angle:c1-c1-cl @atom:c1 @atom:c1 @atom:cl
-    @angle:c1-c1-f @atom:c1 @atom:c1 @atom:f
-    @angle:c1-c1-ha @atom:c1 @atom:c1 @atom:ha
-    @angle:c1-c1-hc @atom:c1 @atom:c1 @atom:hc
-    @angle:c1-c1-i @atom:c1 @atom:c1 @atom:i
-    @angle:c1-c1-n1 @atom:c1 @atom:c1 @atom:n1
-    @angle:c1-c1-n2 @atom:c1 @atom:c1 @atom:n2
-    @angle:c1-c1-n3 @atom:c1 @atom:c1 @atom:n3
-    @angle:c1-c1-n4 @atom:c1 @atom:c1 @atom:n4
-    @angle:c1-c1-n @atom:c1 @atom:c1 @atom:n
-    @angle:c1-c1-na @atom:c1 @atom:c1 @atom:na
-    @angle:c1-c1-nh @atom:c1 @atom:c1 @atom:nh
-    @angle:c1-c1-no @atom:c1 @atom:c1 @atom:no
-    @angle:c1-c1-o @atom:c1 @atom:c1 @atom:o
-    @angle:c1-c1-oh @atom:c1 @atom:c1 @atom:oh
-    @angle:c1-c1-os @atom:c1 @atom:c1 @atom:os
-    @angle:c1-c1-p2 @atom:c1 @atom:c1 @atom:p2
-    @angle:c1-c1-p3 @atom:c1 @atom:c1 @atom:p3
-    @angle:c1-c1-p4 @atom:c1 @atom:c1 @atom:p4
-    @angle:c1-c1-p5 @atom:c1 @atom:c1 @atom:p5
-    @angle:c1-c1-s4 @atom:c1 @atom:c1 @atom:s4
-    @angle:c1-c1-s6 @atom:c1 @atom:c1 @atom:s6
-    @angle:c1-c1-s @atom:c1 @atom:c1 @atom:s
-    @angle:c1-c1-sh @atom:c1 @atom:c1 @atom:sh
-    @angle:c1-c1-ss @atom:c1 @atom:c1 @atom:ss
-    @angle:c2-c1-c2 @atom:c2 @atom:c1 @atom:c2
-    @angle:c2-c1-ce @atom:c2 @atom:c1 @atom:ce
-    @angle:c2-c1-n1 @atom:c2 @atom:c1 @atom:n1
-    @angle:c2-c1-o @atom:c2 @atom:c1 @atom:o
-    @angle:c2-c1-s2 @atom:c2 @atom:c1 @atom:s2
-    @angle:c3-c1-c3 @atom:c3 @atom:c1 @atom:c3
-    @angle:c3-c1-cg @atom:c3 @atom:c1 @atom:cg
-    @angle:c3-c1-n1 @atom:c3 @atom:c1 @atom:n1
-    @angle:ca-c1-ca @atom:ca @atom:c1 @atom:ca
-    @angle:c-c1-c1 @atom:c @atom:c1 @atom:c1
-    @angle:cg-c1-ha @atom:cg @atom:c1 @atom:ha
-    @angle:ch-c1-ha @atom:ch @atom:c1 @atom:ha
-    @angle:cl-c1-cl @atom:cl @atom:c1 @atom:cl
-    @angle:f-c1-f @atom:f @atom:c1 @atom:f
-    @angle:i-c1-i @atom:i @atom:c1 @atom:i
-    @angle:n1-c1-n1 @atom:n1 @atom:c1 @atom:n1
-    @angle:n1-c1-n3 @atom:n1 @atom:c1 @atom:n3
-    @angle:n1-c1-nh @atom:n1 @atom:c1 @atom:nh
-    @angle:n1-c1-os @atom:n1 @atom:c1 @atom:os
-    @angle:n1-c1-p3 @atom:n1 @atom:c1 @atom:p3
-    @angle:n1-c1-ss @atom:n1 @atom:c1 @atom:ss
-    @angle:n2-c1-n2 @atom:n2 @atom:c1 @atom:n2
-    @angle:n2-c1-o @atom:n2 @atom:c1 @atom:o
-    @angle:n2-c1-s @atom:n2 @atom:c1 @atom:s
-    @angle:n3-c1-n3 @atom:n3 @atom:c1 @atom:n3
-    @angle:n4-c1-n4 @atom:n4 @atom:c1 @atom:n4
-    @angle:na-c1-na @atom:na @atom:c1 @atom:na
-    @angle:ne-c1-o @atom:ne @atom:c1 @atom:o
-    @angle:ne-c1-s @atom:ne @atom:c1 @atom:s
-    @angle:nf-c1-o @atom:nf @atom:c1 @atom:o
-    @angle:nh-c1-nh @atom:nh @atom:c1 @atom:nh
-    @angle:n-c1-n @atom:n @atom:c1 @atom:n
-    @angle:no-c1-no @atom:no @atom:c1 @atom:no
-    @angle:oh-c1-oh @atom:oh @atom:c1 @atom:oh
-    @angle:o-c1-o @atom:o @atom:c1 @atom:o
-    @angle:os-c1-os @atom:os @atom:c1 @atom:os
-    @angle:p2-c1-p2 @atom:p2 @atom:c1 @atom:p2
-    @angle:p3-c1-p3 @atom:p3 @atom:c1 @atom:p3
-    @angle:p4-c1-p4 @atom:p4 @atom:c1 @atom:p4
-    @angle:p5-c1-p5 @atom:p5 @atom:c1 @atom:p5
-    @angle:s2-c1-s2 @atom:s2 @atom:c1 @atom:s2
-    @angle:s4-c1-s4 @atom:s4 @atom:c1 @atom:s4
-    @angle:s6-c1-s6 @atom:s6 @atom:c1 @atom:s6
-    @angle:sh-c1-sh @atom:sh @atom:c1 @atom:sh
-    @angle:s-c1-s @atom:s @atom:c1 @atom:s
-    @angle:ss-c1-ss @atom:ss @atom:c1 @atom:ss
-    @angle:br-c2-br @atom:br @atom:c2 @atom:br
-    @angle:br-c2-c2 @atom:br @atom:c2 @atom:c2
-    @angle:br-c2-c3 @atom:br @atom:c2 @atom:c3
-    @angle:br-c2-ce @atom:br @atom:c2 @atom:ce
-    @angle:br-c2-h4 @atom:br @atom:c2 @atom:h4
-    @angle:br-c2-ha @atom:br @atom:c2 @atom:ha
-    @angle:c1-c2-c1 @atom:c1 @atom:c2 @atom:c1
-    @angle:c1-c2-c2 @atom:c1 @atom:c2 @atom:c2
-    @angle:c1-c2-c3 @atom:c1 @atom:c2 @atom:c3
-    @angle:c1-c2-f @atom:c1 @atom:c2 @atom:f
-    @angle:c1-c2-ha @atom:c1 @atom:c2 @atom:ha
-    @angle:c2-c2-c2 @atom:c2 @atom:c2 @atom:c2
-    @angle:c2-c2-c3 @atom:c2 @atom:c2 @atom:c3
-    @angle:c2-c2-ca @atom:c2 @atom:c2 @atom:ca
-    @angle:c2-c2-cc @atom:c2 @atom:c2 @atom:cc
-    @angle:c2-c2-cd @atom:c2 @atom:c2 @atom:cd
-    @angle:c2-c2-cl @atom:c2 @atom:c2 @atom:cl
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-    @angle:nc-cd-no @atom:nc @atom:cd @atom:no
-    @angle:nc-cd-sh @atom:nc @atom:cd @atom:sh
-    @angle:nc-cd-sx @atom:nc @atom:cd @atom:sx
-    @angle:nc-cd-sy @atom:nc @atom:cd @atom:sy
-    @angle:nf-cd-ss @atom:nf @atom:cd @atom:ss
-    @angle:n-cd-n2 @atom:n @atom:cd @atom:n2
-    @angle:no-cd-os @atom:no @atom:cd @atom:os
-    @angle:no-cd-ss @atom:no @atom:cd @atom:ss
-    @angle:ca-cc-cf @atom:ca @atom:cc @atom:cf
-    @angle:ca-cc-na @atom:ca @atom:cc @atom:na
-    @angle:cd-cc-cg @atom:cd @atom:cc @atom:cg
-    @angle:cd-cc-cy @atom:cd @atom:cc @atom:cy
-    @angle:cd-cc-nd @atom:cd @atom:cc @atom:nd
-    @angle:cc-cc-cy @atom:cc @atom:cc @atom:cy
-    @angle:cf-cc-nc @atom:cf @atom:cc @atom:nc
-    @angle:c-cc-h4 @atom:c @atom:cc @atom:h4
-    @angle:na-cc-nh @atom:na @atom:cc @atom:nh
-    @angle:na-cc-ss @atom:na @atom:cc @atom:ss
-    @angle:nc-cc-nc @atom:nc @atom:cc @atom:nc
-    @angle:oh-cc-os @atom:oh @atom:cc @atom:os
-    @angle:c2-cf-cl @atom:c2 @atom:cf @atom:cl
-    @angle:c2-cf-h4 @atom:c2 @atom:cf @atom:h4
-    @angle:c2-cf-n1 @atom:c2 @atom:cf @atom:n1
-    @angle:c2-cf-na @atom:c2 @atom:cf @atom:na
-    @angle:c2-cf-oh @atom:c2 @atom:cf @atom:oh
-    @angle:c3-cf-ch @atom:c3 @atom:cf @atom:ch
-    @angle:c3-cf-ne @atom:c3 @atom:cf @atom:ne
-    @angle:c3-cf-nh @atom:c3 @atom:cf @atom:nh
-    @angle:ca-cf-cf @atom:ca @atom:cf @atom:cf
-    @angle:ca-cf-cl @atom:ca @atom:cf @atom:cl
-    @angle:ca-cf-h4 @atom:ca @atom:cf @atom:h4
-    @angle:ca-cf-nh @atom:ca @atom:cf @atom:nh
-    @angle:ca-cf-os @atom:ca @atom:cf @atom:os
-    @angle:ca-cf-ss @atom:ca @atom:cf @atom:ss
-    @angle:c-cf-ca @atom:c @atom:cf @atom:ca
-    @angle:cd-cf-cc @atom:cd @atom:cf @atom:cc
-    @angle:c-cf-cf @atom:c @atom:cf @atom:cf
-    @angle:c-cf-ch @atom:c @atom:cf @atom:ch
-    @angle:cd-cf-h4 @atom:cd @atom:cf @atom:h4
-    @angle:c-cf-cl @atom:c @atom:cf @atom:cl
-    @angle:cd-cf-nh @atom:cd @atom:cf @atom:nh
-    @angle:c-cf-cy @atom:c @atom:cf @atom:cy
-    @angle:cf-cf-cl @atom:cf @atom:cf @atom:cl
-    @angle:cf-cf-oh @atom:cf @atom:cf @atom:oh
-    @angle:ce-cf-cy @atom:ce @atom:cf @atom:cy
-    @angle:ce-cf-h4 @atom:ce @atom:cf @atom:h4
-    @angle:ce-cf-n1 @atom:ce @atom:cf @atom:n1
-    @angle:ce-cf-nh @atom:ce @atom:cf @atom:nh
-    @angle:ch-cf-n2 @atom:ch @atom:cf @atom:n2
-    @angle:c-cf-oh @atom:c @atom:cf @atom:oh
-    @angle:c-cf-os @atom:c @atom:cf @atom:os
-    @angle:h4-cf-n1 @atom:h4 @atom:cf @atom:n1
-    @angle:h4-cf-nf @atom:h4 @atom:cf @atom:nf
-    @angle:n2-cf-os @atom:n2 @atom:cf @atom:os
-    @angle:n2-cf-ss @atom:n2 @atom:cf @atom:ss
-    @angle:nf-cf-nh @atom:nf @atom:cf @atom:nh
-    @angle:ne-cf-nh @atom:ne @atom:cf @atom:nh
-    @angle:ca-ce-cd @atom:ca @atom:ce @atom:cd
-    @angle:c-ce-cc @atom:c @atom:ce @atom:cc
-    @angle:c-ce-n2 @atom:c @atom:ce @atom:n2
-    @angle:h4-ce-nf @atom:h4 @atom:ce @atom:nf
-    @angle:c1-ch-cd @atom:c1 @atom:ch @atom:cd
-    @angle:ch-cg-cg @atom:ch @atom:cg @atom:cg
-    @angle:n-c-nf @atom:n @atom:c @atom:nf
-    @angle:ca-cq-na @atom:ca @atom:cq @atom:na
-    @angle:nb-cq-nb @atom:nb @atom:cq @atom:nb
-    @angle:cd-cx-hc @atom:cd @atom:cx @atom:hc
-    @angle:cf-cy-h2 @atom:cf @atom:cy @atom:h2
-    @angle:cf-cy-n @atom:cf @atom:cy @atom:n
-    @angle:cf-cy-ss @atom:cf @atom:cy @atom:ss
-    @angle:cd-n2-na @atom:cd @atom:n2 @atom:na
-    @angle:cd-n2-nh @atom:cd @atom:n2 @atom:nh
-    @angle:c3-n4-cd @atom:c3 @atom:n4 @atom:cd
-    @angle:c3-na-cq @atom:c3 @atom:na @atom:cq
-    @angle:ca-na-cq @atom:ca @atom:na @atom:cq
-    @angle:cd-na-cf @atom:cd @atom:na @atom:cf
-    @angle:cq-nb-nb @atom:cq @atom:nb @atom:nb
-    @angle:c-n-cf @atom:c @atom:n @atom:cf
-    @angle:ca-nc-nd @atom:ca @atom:nc @atom:nd
-    @angle:c2-nf-ch @atom:c2 @atom:nf @atom:ch
-    @angle:c-nf-sy @atom:c @atom:nf @atom:sy
-    @angle:c3-nh-ce @atom:c3 @atom:nh @atom:ce
-    @angle:cd-nh-n2 @atom:cd @atom:nh @atom:n2
-    @angle:cd-nh-sy @atom:cd @atom:nh @atom:sy
-    @angle:cf-nh-sy @atom:cf @atom:nh @atom:sy
-    @angle:hn-n-nd @atom:hn @atom:n @atom:nd
-    @angle:cd-no-o @atom:cd @atom:no @atom:o
-    @angle:n3-py-nf @atom:n3 @atom:py @atom:nf
-    @angle:cd-s6-o @atom:cd @atom:s6 @atom:o
-    @angle:cd-sh-hs @atom:cd @atom:sh @atom:hs
-    @angle:c-ss-cd @atom:c @atom:ss @atom:cd
-    @angle:c3-sx-cd @atom:c3 @atom:sx @atom:cd
-    @angle:cd-sx-o @atom:cd @atom:sx @atom:o
-    @angle:c3-sy-cd @atom:c3 @atom:sy @atom:cd
-    @angle:ca-sy-cd @atom:ca @atom:sy @atom:cd
-    @angle:ca-sy-nf @atom:ca @atom:sy @atom:nf
-    @angle:cc-sy-nh @atom:cc @atom:sy @atom:nh
-    @angle:n3-sy-nf @atom:n3 @atom:sy @atom:nf
-  } # (end of Angles By Type)
-
-  write_once("In Settings") {
-    dihedral_coeff @dihedral:X-c-c-X fourier 1 0.3 2 180.0    # 
-    dihedral_coeff @dihedral:X-c-c1-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c-cg-X fourier 1 0.0 2 180.0    # same as X-c-c1-X
-    dihedral_coeff @dihedral:X-c-ch-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c-c2-X fourier 1 2.175 2 180.0    # intrpol.bsd.on C6H6
-    dihedral_coeff @dihedral:X-c-cu-X fourier 1 2.175 2 180.0    # intrpol.bsd.on C6H6
-    dihedral_coeff @dihedral:X-c-cv-X fourier 1 2.175 2 180.0    # intrpol.bsd.on C6H6
-    dihedral_coeff @dihedral:X-c-ce-X fourier 1 2.175 2 180.0    # intrpol.bsd.on C6H6
-    dihedral_coeff @dihedral:X-c-cf-X fourier 1 2.175 2 180.0    # intrpol.bsd.on C6H6
-    dihedral_coeff @dihedral:X-c-c3-X fourier 1 0.0 2 180.0    # JCC, 7, (1986), 230
-    dihedral_coeff @dihedral:X-c-cx-X fourier 1 0.0 2 180.0    # JCC, 7, (1986), 230
-    dihedral_coeff @dihedral:X-c-cy-X fourier 1 0.0 2 180.0    # JCC, 7, (1986), 230
-    dihedral_coeff @dihedral:X-c-ca-X fourier 1 1.0 2 180.0    # optimized by Junmei Wang, Jan-2013
-    dihedral_coeff @dihedral:X-c-cc-X fourier 1 2.875 2 180.0    # statistic value
-    dihedral_coeff @dihedral:X-c-cd-X fourier 1 2.875 2 180.0    # statistic value
-    dihedral_coeff @dihedral:X-c-n-X fourier 1 2.5 2 180.0    # AA,NMA (no c-n3, c-n4, c-nh)
-    dihedral_coeff @dihedral:X-c-n2-X fourier 1 4.15 2 180.0    # double bond, same as X-c2-n2-X
-    dihedral_coeff @dihedral:X-c-nc-X fourier 1 4.0 2 180.0    # same as X-C-NC-X
-    dihedral_coeff @dihedral:X-c-nd-X fourier 1 4.0 2 180.0    # same as X-C-NC-X
-    dihedral_coeff @dihedral:X-c-ne-X fourier 1 0.2 2 180.0    # single bond
-    dihedral_coeff @dihedral:X-c-nf-X fourier 1 0.2 2 180.0    # single bond
-    dihedral_coeff @dihedral:X-c-na-X fourier 2 1.45 2 180.0 0.35 4 180.0    # 
-    dihedral_coeff @dihedral:X-c-no-X fourier 1 0.45 2 180.0    # 
-    dihedral_coeff @dihedral:X-c-oh-X fourier 1 2.3 2 180.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:X-c-os-X fourier 1 2.7 2 180.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:X-c-p2-X fourier 1 6.65 2 180.0    # double bond, same as X-c2-p2-X
-    dihedral_coeff @dihedral:X-c-pc-X fourier 1 2.0 2 180.0    # estimated
-    dihedral_coeff @dihedral:X-c-pd-X fourier 1 2.0 2 180.0    # estimated
-    dihedral_coeff @dihedral:X-c-pe-X fourier 1 0.0 2 180.0    # single bond
-    dihedral_coeff @dihedral:X-c-pf-X fourier 1 0.0 2 180.0    # single bond
-    dihedral_coeff @dihedral:X-c-p3-X fourier 1 1.55 2 180.0    # 
-    dihedral_coeff @dihedral:X-c-p4-X fourier 1 1.35 2 180.0    # 
-    dihedral_coeff @dihedral:X-c-px-X fourier 1 1.35 2 180.0    # 
-    dihedral_coeff @dihedral:X-c-p5-X fourier 1 1.0 2 0.0    # 
-    dihedral_coeff @dihedral:X-c-py-X fourier 1 1.0 2 0.0    # 
-    dihedral_coeff @dihedral:X-c-sh-X fourier 1 2.25 2 180.0    # 
-    dihedral_coeff @dihedral:X-c-ss-X fourier 1 3.1 2 180.0    # 
-    dihedral_coeff @dihedral:X-c-s4-X fourier 1 0.2 2 180.0    # 
-    dihedral_coeff @dihedral:X-c-sx-X fourier 1 0.2 2 180.0    # 
-    dihedral_coeff @dihedral:X-c-s6-X fourier 1 0.5 2 0.0    # 
-    dihedral_coeff @dihedral:X-c-sy-X fourier 1 0.5 2 0.0    # 
-    dihedral_coeff @dihedral:X-c1-c1-X fourier 1 0.0 2 180.0    # for both triple and single bonds
-    dihedral_coeff @dihedral:X-c1-cg-X fourier 1 0.0 2 180.0    # for both triple and single bonds
-    dihedral_coeff @dihedral:X-c1-ch-X fourier 1 0.0 2 180.0    # for both triple and single bonds
-    dihedral_coeff @dihedral:X-cg-cg-X fourier 1 0.0 2 180.0    # for both triple and single bonds
-    dihedral_coeff @dihedral:X-ch-ch-X fourier 1 0.0 2 180.0    # for both triple and single bonds
-    dihedral_coeff @dihedral:X-cg-ch-X fourier 1 0.0 2 180.0    # for both triple and single bonds
-    dihedral_coeff @dihedral:X-c1-c2-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-c3-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-ca-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-cc-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-cd-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-ce-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-cf-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-cu-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-cv-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-cx-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-cy-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-n-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-n2-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-n3-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-n4-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-na-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-nb-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-nc-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-nd-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-ne-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-nf-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-nh-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-no-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-oh-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-os-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-p2-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-pb-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-pc-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-pd-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-pe-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-pf-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-p3-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-p4-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-px-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-p5-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-py-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-s2-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-sh-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-ss-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-s4-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-sx-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-s6-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c1-sy-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-c2-c2-X fourier 1 6.65 2 180.0    # c2=c2 double bond, intrpol.bsd.on C6H6
-    dihedral_coeff @dihedral:X-c2-ce-X fourier 1 6.65 2 180.0    # c2=c2 double bond, intrpol.bsd.on C6H6
-    dihedral_coeff @dihedral:X-c2-cf-X fourier 1 6.65 2 180.0    # c2=c2 double bond, intrpol.bsd.on C6H6
-    dihedral_coeff @dihedral:X-ce-cf-X fourier 1 6.65 2 180.0    # c2=c2 double bond, intrpol.bsd.on C6H6
-    dihedral_coeff @dihedral:X-ce-ce-X fourier 1 1.0 2 180.0    # c2-c2 single bond, parm99
-    dihedral_coeff @dihedral:X-cf-cf-X fourier 1 1.0 2 180.0    # c2-c2 single bond, parm99
-    dihedral_coeff @dihedral:X-cc-cd-X fourier 1 4.0 2 180.0    # statistic value of parm94
-    dihedral_coeff @dihedral:X-cc-cc-X fourier 1 4.0 2 180.0    # statistic value of parm94
-    dihedral_coeff @dihedral:X-cd-cd-X fourier 1 4.0 2 180.0    # statistic value of parm94
-    dihedral_coeff @dihedral:X-c2-c3-X fourier 1 0.0 2 0.0    # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c2-ca-X fourier 1 0.7 2 180.0    # optimized by Junmei Wang, March 2013
-    dihedral_coeff @dihedral:X-c2-n-X fourier 1 0.65 2 180.0    # 
-    dihedral_coeff @dihedral:X-c2-n2-X fourier 1 4.15 2 180.0    # double bond, parm99
-    dihedral_coeff @dihedral:X-c2-ne-X fourier 1 4.15 2 180.0    # double bond, parm99
-    dihedral_coeff @dihedral:X-c2-nf-X fourier 1 4.15 2 180.0    # double bond, parm99
-    dihedral_coeff @dihedral:X-ce-ne-X fourier 1 0.8 2 180.0    # single bond
-    dihedral_coeff @dihedral:X-cf-nf-X fourier 1 0.8 2 180.0    # single bond
-    dihedral_coeff @dihedral:X-c2-nc-X fourier 1 4.75 2 180.0    # statistic value from parm94
-    dihedral_coeff @dihedral:X-c2-nd-X fourier 1 4.75 2 180.0    # statistic value from parm94
-    dihedral_coeff @dihedral:X-cc-nd-X fourier 1 4.75 2 180.0    # statistic value from parm94
-    dihedral_coeff @dihedral:X-cd-nc-X fourier 1 4.75 2 180.0    # statistiv value from parm94
-    dihedral_coeff @dihedral:X-cc-nc-X fourier 1 4.75 2 180.0    # statistic value from parm94
-    dihedral_coeff @dihedral:X-cd-nd-X fourier 1 4.75 2 180.0    # statistiv value from parm94
-    dihedral_coeff @dihedral:X-c2-n3-X fourier 1 0.3 2 180.0    # intrpol.
-    dihedral_coeff @dihedral:X-c2-n4-X fourier 1 0.0 3 180.0    # intrpol.
-    dihedral_coeff @dihedral:X-c2-na-X fourier 1 0.625 2 180.0    # 
-    dihedral_coeff @dihedral:X-cc-na-X fourier 1 1.7 2 180.0    # statistic value from parm94
-    dihedral_coeff @dihedral:X-cd-na-X fourier 1 1.7 2 180.0    # statistic value from parm94
-    dihedral_coeff @dihedral:X-c2-nh-X fourier 1 0.675 2 180.0    # 
-    dihedral_coeff @dihedral:X-c2-no-X fourier 1 0.75 2 180.0    # 
-    dihedral_coeff @dihedral:X-c2-oh-X fourier 1 1.05 2 180.0    # parm99
-    dihedral_coeff @dihedral:X-c2-os-X fourier 1 1.05 2 180.0    # parm99
-    dihedral_coeff @dihedral:X-c2-p2-X fourier 1 6.65 2 180.0    # double bond
-    dihedral_coeff @dihedral:X-c2-pe-X fourier 1 6.65 2 180.0    # double bond
-    dihedral_coeff @dihedral:X-c2-pf-X fourier 1 6.65 2 180.0    # double bond
-    dihedral_coeff @dihedral:X-ce-pf-X fourier 1 6.65 2 180.0    # double bond
-    dihedral_coeff @dihedral:X-ce-pe-X fourier 1 0.95 2 180.0    # single bond
-    dihedral_coeff @dihedral:X-cf-pf-X fourier 1 0.95 2 180.0    # single bond
-    dihedral_coeff @dihedral:X-c2-pc-X fourier 1 4.75 2 180.0    # estimated
-    dihedral_coeff @dihedral:X-c2-pd-X fourier 1 4.75 2 180.0    # estimated
-    dihedral_coeff @dihedral:X-cc-pc-X fourier 1 4.75 2 180.0    # estimated
-    dihedral_coeff @dihedral:X-cc-pd-X fourier 1 4.75 2 180.0    # estimated
-    dihedral_coeff @dihedral:X-cd-pc-X fourier 1 4.75 2 180.0    # estimated
-    dihedral_coeff @dihedral:X-cd-pd-X fourier 1 4.75 2 180.0    # estimated
-    dihedral_coeff @dihedral:X-c2-p3-X fourier 1 0.45 2 180.0    # 
-    dihedral_coeff @dihedral:X-c2-p4-X fourier 1 6.65 2 180.0    # c2=p4 double bond !!!
-    dihedral_coeff @dihedral:X-ce-p4-X fourier 1 6.65 2 180.0    # c2=p4 double bond !!!
-    dihedral_coeff @dihedral:X-cf-p4-X fourier 1 6.65 2 180.0    # c2=p4 double bond !!!
-    dihedral_coeff @dihedral:X-c2-px-X fourier 1 0.325 2 0.0    # 
-    dihedral_coeff @dihedral:X-ce-px-X fourier 1 0.325 2 0.0    # 
-    dihedral_coeff @dihedral:X-cf-px-X fourier 1 0.325 2 0.0    # 
-    dihedral_coeff @dihedral:X-c2-p5-X fourier 1 6.65 2 180.0    # c2=p5 double bond !!!
-    dihedral_coeff @dihedral:X-ce-p5-X fourier 1 6.65 2 180.0    # c2=p5 double bond !!!
-    dihedral_coeff @dihedral:X-cf-p5-X fourier 1 6.65 2 180.0    # c2=p5 double bond !!!
-    dihedral_coeff @dihedral:X-c2-py-X fourier 1 1.43333333333 2 180.0    # 
-    dihedral_coeff @dihedral:X-ce-py-X fourier 1 1.43333333333 2 180.0    # 
-    dihedral_coeff @dihedral:X-cf-py-X fourier 1 1.43333333333 2 180.0    # 
-    dihedral_coeff @dihedral:X-c2-sh-X fourier 1 0.5 2 180.0    # 
-    dihedral_coeff @dihedral:X-c2-ss-X fourier 1 1.1 2 180.0    # 
-    dihedral_coeff @dihedral:X-c2-s4-X fourier 1 6.65 2 180.0    # c2=s4 double bond !!!
-    dihedral_coeff @dihedral:X-ce-s4-X fourier 1 6.65 2 180.0    # c2=s4 double bond !!!
-    dihedral_coeff @dihedral:X-cf-s4-X fourier 1 6.65 2 180.0    # c2=s4 double bond !!!
-    dihedral_coeff @dihedral:X-c2-sx-X fourier 1 0.6 2 0.0    # 
-    dihedral_coeff @dihedral:X-ce-sx-X fourier 1 0.6 2 0.0    # 
-    dihedral_coeff @dihedral:X-cf-sx-X fourier 1 0.6 2 0.0    # 
-    dihedral_coeff @dihedral:X-c2-s6-X fourier 1 6.65 2 180.0    # c2=s6 double bond !!!
-    dihedral_coeff @dihedral:X-ce-s6-X fourier 1 6.65 2 180.0    # c2=s6 double bond !!!
-    dihedral_coeff @dihedral:X-cf-s6-X fourier 1 6.65 2 180.0    # c2=s6 double bond !!!
-    dihedral_coeff @dihedral:X-c2-sy-X fourier 1 1.26666666667 2 180.0    # 
-    dihedral_coeff @dihedral:X-ce-sy-X fourier 1 1.26666666667 2 180.0    # 
-    dihedral_coeff @dihedral:X-cf-sy-X fourier 1 1.26666666667 2 180.0    # 
-    dihedral_coeff @dihedral:X-c3-c3-X fourier 1 0.155555555556 3 0.0    # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-cx-cx-X fourier 1 0.155555555556 3 0.0    # same as X-c3-c3-X
-    dihedral_coeff @dihedral:X-cy-cy-X fourier 1 0.155555555556 3 0.0    # same as X-c3-c3-X
-    dihedral_coeff @dihedral:X-c3-ca-X fourier 1 0.0 2 0.0    # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c3-n-X fourier 1 0.0 2 0.0    # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-cx-n-X fourier 1 0.0 2 0.0    # same as X-c3-n-X
-    dihedral_coeff @dihedral:X-cy-n-X fourier 1 0.0 2 0.0    # same as X-c3-n-X
-    dihedral_coeff @dihedral:X-c3-n2-X fourier 1 0.0 3 0.0    # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c3-ne-X fourier 1 0.0 3 0.0    # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c3-nf-X fourier 1 0.0 3 0.0    # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c3-n3-X fourier 1 0.3 3 0.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:X-c3-n4-X fourier 1 0.155555555556 3 0.0    # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c3-na-X fourier 1 0.0 2 0.0    # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c3-nh-X fourier 1 0.0 2 0.0    # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c3-no-X fourier 1 0.0 2 0.0    # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c3-oh-X fourier 1 0.166666666667 3 0.0    # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c3-os-X fourier 1 0.383333333333 3 0.0    # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c3-p2-X fourier 1 0.266666666667 2 180.0    # 
-    dihedral_coeff @dihedral:X-c3-pe-X fourier 1 0.266666666667 2 180.0    # 
-    dihedral_coeff @dihedral:X-c3-pf-X fourier 1 0.266666666667 2 180.0    # 
-    dihedral_coeff @dihedral:X-c3-p3-X fourier 1 0.133333333333 3 0.0    # 
-    dihedral_coeff @dihedral:X-c3-p4-X fourier 1 0.133333333333 3 0.0    # 
-    dihedral_coeff @dihedral:X-c3-px-X fourier 1 0.133333333333 3 0.0    # 
-    dihedral_coeff @dihedral:X-c3-p5-X fourier 1 0.0222222222222 3 0.0    # 
-    dihedral_coeff @dihedral:X-c3-py-X fourier 1 0.0222222222222 3 0.0    # 
-    dihedral_coeff @dihedral:X-c3-sh-X fourier 1 0.25 3 0.0    # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c3-ss-X fourier 1 0.333333333333 3 0.0    # JCC,7,(1986),230
-    dihedral_coeff @dihedral:X-c3-s4-X fourier 1 0.2 3 0.0    # 
-    dihedral_coeff @dihedral:X-c3-sx-X fourier 1 0.2 3 0.0    # 
-    dihedral_coeff @dihedral:X-c3-s6-X fourier 1 0.144444444444 3 0.0    # 
-    dihedral_coeff @dihedral:X-c3-sy-X fourier 1 0.144444444444 3 0.0    # 
-    dihedral_coeff @dihedral:X-c3-cc-X fourier 1 0.0 3 0.0    # same as X-c3-ca-X
-    dihedral_coeff @dihedral:X-c3-cd-X fourier 1 0.0 3 0.0    # same as X-c3-ca-X
-    dihedral_coeff @dihedral:X-ca-ca-X fourier 1 3.625 2 180.0    # intrpol.bsd.on C6H6
-    dihedral_coeff @dihedral:X-ca-cp-X fourier 1 3.625 2 180.0    # intrpol.bsd.on C6H6
-    dihedral_coeff @dihedral:X-ca-cq-X fourier 1 3.625 2 180.0    # intrpol.bsd.on C6H6
-    dihedral_coeff @dihedral:X-cp-cp-X fourier 1 1.0 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-cq-cq-X fourier 1 1.0 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-ca-n-X fourier 1 0.45 2 180.0    # 
-    dihedral_coeff @dihedral:X-ca-n2-X fourier 1 0.0 3 180.0    # 
-    dihedral_coeff @dihedral:X-ca-ne-X fourier 1 0.0 3 180.0    # 
-    dihedral_coeff @dihedral:X-ca-nf-X fourier 1 0.0 3 180.0    # 
-    dihedral_coeff @dihedral:X-ca-n4-X fourier 1 1.75 2 0.0    # 
-    dihedral_coeff @dihedral:X-ca-na-X fourier 1 0.3 2 180.0    # 
-    dihedral_coeff @dihedral:X-ca-nb-X fourier 1 4.8 2 180.0    # same as X-CA-NC-X
-    dihedral_coeff @dihedral:X-ca-nc-X fourier 1 4.8 2 180.0    # same as X-CA-NC-X
-    dihedral_coeff @dihedral:X-ca-nd-X fourier 1 4.8 2 180.0    # same as X-CA-NC-X
-    dihedral_coeff @dihedral:X-ca-nh-X fourier 1 1.05 2 180.0    # 
-    dihedral_coeff @dihedral:X-cc-nh-X fourier 1 1.05 2 180.0    # same as X-ca-nh-X
-    dihedral_coeff @dihedral:X-cd-nh-X fourier 1 1.05 2 180.0    # same as X-ca-nh-X
-    dihedral_coeff @dihedral:X-ca-no-X fourier 1 0.6 2 180.0    # 
-    dihedral_coeff @dihedral:X-ca-oh-X fourier 1 0.9 2 180.0    # Junmei et al, 99
-    dihedral_coeff @dihedral:X-ca-os-X fourier 1 0.9 2 180.0    # same as X-ca-oh-X
-    dihedral_coeff @dihedral:X-ca-p2-X fourier 1 0.6 2 180.0    # 
-    dihedral_coeff @dihedral:X-ca-pe-X fourier 1 0.6 2 180.0    # same as X-ca-p2-X
-    dihedral_coeff @dihedral:X-ca-pf-X fourier 1 0.6 2 180.0    # same as X-ca-p2-X
-    dihedral_coeff @dihedral:X-ca-pc-X fourier 1 4.8 2 180.0    # estimated, intrpol
-    dihedral_coeff @dihedral:X-ca-pd-X fourier 1 4.8 2 180.0    # estimated, intrpol
-    dihedral_coeff @dihedral:X-ca-p3-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-ca-p4-X fourier 1 0.525 2 180.0    # 
-    dihedral_coeff @dihedral:X-ca-px-X fourier 1 0.525 2 180.0    # estimated, same as X-ca-p4-X
-    dihedral_coeff @dihedral:X-ca-p5-X fourier 1 1.46666666667 2 180.0    # 
-    dihedral_coeff @dihedral:X-ca-py-X fourier 1 1.46666666667 2 180.0    # estimated, same as X-ca-p5-X
-    dihedral_coeff @dihedral:X-ca-sh-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-ca-ss-X fourier 1 0.4 2 180.0    # 
-    dihedral_coeff @dihedral:X-ca-s4-X fourier 1 0.3 2 0.0    # 
-    dihedral_coeff @dihedral:X-ca-sx-X fourier 1 0.3 2 0.0    # estimated, same as X-ca-s4-X
-    dihedral_coeff @dihedral:X-ca-s6-X fourier 1 1.3 2 180.0    # 
-    dihedral_coeff @dihedral:X-ca-sy-X fourier 1 1.3 2 180.0    # estimated, same as X-ca-s6-X
-    dihedral_coeff @dihedral:X-n-cc-X fourier 1 1.65 2 180.0    # statistic value from parm94
-    dihedral_coeff @dihedral:X-n-cd-X fourier 1 1.65 2 180.0    # statistic value from parm94
-    dihedral_coeff @dihedral:X-n-n-X fourier 1 1.15 2 0.0    # 
-    dihedral_coeff @dihedral:X-n-n2-X fourier 1 0.4 2 0.0    # 
-    dihedral_coeff @dihedral:X-n-ne-X fourier 1 0.4 2 0.0    # 
-    dihedral_coeff @dihedral:X-n-nf-X fourier 1 0.4 2 0.0    # 
-    dihedral_coeff @dihedral:X-n-n3-X fourier 1 1.075 2 0.0    # 
-    dihedral_coeff @dihedral:X-n-n4-X fourier 1 0.95 2 0.0    # 
-    dihedral_coeff @dihedral:X-n-na-X fourier 1 0.7 2 0.0    # 
-    dihedral_coeff @dihedral:X-n-nc-X fourier 1 4.8 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-n-nd-X fourier 1 4.8 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-n-nh-X fourier 1 1.1 2 0.0    # 
-    dihedral_coeff @dihedral:X-n-no-X fourier 1 1.375 2 180.0    # 
-    dihedral_coeff @dihedral:X-n-oh-X fourier 1 1.5 2 0.0    # 
-    dihedral_coeff @dihedral:X-n-os-X fourier 1 1.1 2 0.0    # 
-    dihedral_coeff @dihedral:X-n-p2-X fourier 1 1.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n-pe-X fourier 1 1.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n-pf-X fourier 1 1.0 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-n-pc-X fourier 1 4.8 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-n-pd-X fourier 1 4.8 2 180.0    # 
-    dihedral_coeff @dihedral:X-n-p3-X fourier 1 2.25 2 0.0    # 
-    dihedral_coeff @dihedral:X-n-p4-X fourier 1 0.325 2 0.0    # 
-    dihedral_coeff @dihedral:X-n-px-X fourier 1 0.325 2 0.0    # 
-    dihedral_coeff @dihedral:X-n-p5-X fourier 1 2.2 2 180.0    # 
-    dihedral_coeff @dihedral:X-n-py-X fourier 1 2.2 2 180.0    # 
-    dihedral_coeff @dihedral:X-n-sh-X fourier 1 1.1 2 0.0    # 
-    dihedral_coeff @dihedral:X-n-ss-X fourier 1 1.5 2 0.0    # 
-    dihedral_coeff @dihedral:X-n-s4-X fourier 1 1.5 3 0.0    # 
-    dihedral_coeff @dihedral:X-n-sx-X fourier 1 1.5 3 0.0    # 
-    dihedral_coeff @dihedral:X-n-s6-X fourier 1 1.1 2 180.0    # 
-    dihedral_coeff @dihedral:X-n-sy-X fourier 1 1.1 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-c2-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-c3-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-ca-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-cc-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-cd-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-ce-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-cf-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-cu-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-cv-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-cx-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-cy-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-n-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-n1-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-n2-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-n3-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-n4-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-na-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-nb-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-nc-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-nd-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-ne-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-nf-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-nh-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-no-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-oh-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-os-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-p2-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-pb-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-pc-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-pd-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-pe-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-pf-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-p3-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-p4-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-px-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-p5-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-py-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-s2-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-sh-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-ss-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-s4-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-sx-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-s6-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n1-sy-X fourier 1 0.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n2-n2-X fourier 2 3.0 2 180.0 2.8 1 0.0    # double bond
-    dihedral_coeff @dihedral:X-n2-ne-X fourier 2 3.0 2 180.0 2.8 1 0.0    # double bond
-    dihedral_coeff @dihedral:X-n2-nf-X fourier 2 3.0 2 180.0 2.8 1 0.0    # double bond
-    dihedral_coeff @dihedral:X-ne-nf-X fourier 2 3.0 2 180.0 2.8 1 0.0    # double bond
-    dihedral_coeff @dihedral:X-ne-ne-X fourier 1 1.2 2 180.0    # single bond, intrpol
-    dihedral_coeff @dihedral:X-nf-nf-X fourier 1 1.2 2 180.0    # single bond, intrpol
-    dihedral_coeff @dihedral:X-nc-nc-X fourier 1 4.0 2 180.0    # estimated, intrpol
-    dihedral_coeff @dihedral:X-nd-nd-X fourier 1 4.0 2 180.0    # estimated, intrpol
-    dihedral_coeff @dihedral:X-nc-nd-X fourier 1 4.0 2 180.0    # estimated, intrpol
-    dihedral_coeff @dihedral:X-n2-nc-X fourier 2 3.0 2 180.0 2.8 1 0.0    # same as X-n2-n2-X
-    dihedral_coeff @dihedral:X-n2-nd-X fourier 2 3.0 2 180.0 2.8 1 0.0    # same as X-n2-n2-X
-    dihedral_coeff @dihedral:X-n2-n3-X fourier 1 6.1 2 180.0    # 
-    dihedral_coeff @dihedral:X-ne-n3-X fourier 1 6.1 2 180.0    # 
-    dihedral_coeff @dihedral:X-nf-n3-X fourier 1 6.1 2 180.0    # 
-    dihedral_coeff @dihedral:X-n2-n4-X fourier 1 8.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-ne-n4-X fourier 1 8.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-nf-n4-X fourier 1 8.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n2-na-X fourier 1 1.7 2 180.0    # 
-    dihedral_coeff @dihedral:X-ne-na-X fourier 1 1.7 2 180.0    # 
-    dihedral_coeff @dihedral:X-nf-na-X fourier 1 1.7 2 180.0    # 
-    dihedral_coeff @dihedral:X-na-nc-X fourier 1 4.8 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-na-nd-X fourier 1 4.8 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-n2-nh-X fourier 1 2.8 2 180.0    # 
-    dihedral_coeff @dihedral:X-ne-nh-X fourier 1 2.8 2 180.0    # 
-    dihedral_coeff @dihedral:X-nf-nh-X fourier 1 2.8 2 180.0    # 
-    dihedral_coeff @dihedral:X-n2-no-X fourier 1 0.75 2 180.0    # 
-    dihedral_coeff @dihedral:X-ne-no-X fourier 1 0.75 2 180.0    # 
-    dihedral_coeff @dihedral:X-nf-no-X fourier 1 0.75 2 180.0    # 
-    dihedral_coeff @dihedral:X-n2-oh-X fourier 1 3.2 2 180.0    # 
-    dihedral_coeff @dihedral:X-ne-oh-X fourier 1 3.2 2 180.0    # 
-    dihedral_coeff @dihedral:X-nf-oh-X fourier 1 3.2 2 180.0    # 
-    dihedral_coeff @dihedral:X-n2-os-X fourier 1 3.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-ne-os-X fourier 1 3.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-nf-os-X fourier 1 3.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-nc-os-X fourier 1 4.8 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-nc-ss-X fourier 1 4.8 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-n2-p2-X fourier 1 5.4 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-n2-pe-X fourier 1 5.4 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-n2-pf-X fourier 1 5.4 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-ne-pf-X fourier 1 5.4 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-n2-pc-X fourier 1 5.4 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-n2-pd-X fourier 1 5.4 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-nc-p2-X fourier 1 5.4 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-nd-p2-X fourier 1 5.4 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-nc-pc-X fourier 1 6.6 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-nd-pd-X fourier 1 6.6 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-nd-pc-X fourier 1 6.6 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-nc-pd-X fourier 1 6.6 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-ne-pe-X fourier 1 0.6 1 0.0    # single bond
-    dihedral_coeff @dihedral:X-nf-pf-X fourier 1 0.6 1 0.0    # single bond
-    dihedral_coeff @dihedral:X-n2-p3-X fourier 1 2.1 2 180.0    # 
-    dihedral_coeff @dihedral:X-n2-p4-X fourier 1 6.65 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-ne-p4-X fourier 1 6.65 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-nf-p4-X fourier 1 6.65 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-n2-p5-X fourier 1 6.66666666667 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-ne-p5-X fourier 1 1.0 3 180.0    # 
-    dihedral_coeff @dihedral:X-nf-p5-X fourier 1 1.0 3 180.0    # 
-    dihedral_coeff @dihedral:X-ne-px-X fourier 1 1.0 3 180.0    # 
-    dihedral_coeff @dihedral:X-nf-px-X fourier 1 1.0 3 180.0    # 
-    dihedral_coeff @dihedral:X-n2-sh-X fourier 1 2.1 2 180.0    # 
-    dihedral_coeff @dihedral:X-ne-sh-X fourier 1 2.1 2 180.0    # 
-    dihedral_coeff @dihedral:X-nf-sh-X fourier 1 2.1 2 180.0    # 
-    dihedral_coeff @dihedral:X-n2-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0    # 
-    dihedral_coeff @dihedral:X-ne-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0    # 
-    dihedral_coeff @dihedral:X-nf-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0    # 
-    dihedral_coeff @dihedral:X-n2-s4-X fourier 1 6.65 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-ne-sx-X fourier 1 1.5 3 180.0    # 
-    dihedral_coeff @dihedral:X-nf-sx-X fourier 1 1.5 3 180.0    # 
-    dihedral_coeff @dihedral:X-n2-s6-X fourier 1 6.66666666667 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-ne-sy-X fourier 2 0.5 3 180.0 6.8 1 180.0    # 
-    dihedral_coeff @dihedral:X-nf-sy-X fourier 2 0.5 3 180.0 6.8 1 180.0    # 
-    dihedral_coeff @dihedral:X-n3-n3-X fourier 1 2.25 2 0.0    # 
-    dihedral_coeff @dihedral:X-n3-n4-X fourier 1 0.25 3 0.0    # 
-    dihedral_coeff @dihedral:X-n3-na-X fourier 1 1.6 2 0.0    # 
-    dihedral_coeff @dihedral:X-n3-nh-X fourier 1 1.9 2 0.0    # 
-    dihedral_coeff @dihedral:X-n3-no-X fourier 1 4.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n3-oh-X fourier 1 2.2 2 0.0    # 
-    dihedral_coeff @dihedral:X-n3-os-X fourier 1 1.8 2 0.0    # 
-    dihedral_coeff @dihedral:X-n3-p2-X fourier 1 3.2 2 180.0    # 
-    dihedral_coeff @dihedral:X-n3-pe-X fourier 1 3.2 2 180.0    # 
-    dihedral_coeff @dihedral:X-n3-pf-X fourier 1 3.2 2 180.0    # 
-    dihedral_coeff @dihedral:X-n3-p3-X fourier 1 2.35 2 0.0    # 
-    dihedral_coeff @dihedral:X-n3-p4-X fourier 1 2.1 2 180.0    # 
-    dihedral_coeff @dihedral:X-n3-px-X fourier 1 2.1 2 180.0    # 
-    dihedral_coeff @dihedral:X-n3-p5-X fourier 1 3.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n3-py-X fourier 1 3.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-n3-sh-X fourier 1 3.1 2 0.0    # 
-    dihedral_coeff @dihedral:X-n3-ss-X fourier 1 2.6 2 0.0    # 
-    dihedral_coeff @dihedral:X-n3-s4-X fourier 1 3.75 2 0.0    # 
-    dihedral_coeff @dihedral:X-n3-sx-X fourier 1 3.75 2 0.0    # 
-    dihedral_coeff @dihedral:X-n3-s6-X fourier 1 3.13333333333 2 0.0    # 
-    dihedral_coeff @dihedral:X-n3-sy-X fourier 1 3.13333333333 2 0.0    # 
-    dihedral_coeff @dihedral:X-n4-n4-X fourier 1 0.188888888889 3 0.0    # 
-    dihedral_coeff @dihedral:X-n4-na-X fourier 1 0.233333333333 3 0.0    # 
-    dihedral_coeff @dihedral:X-n4-nh-X fourier 1 0.183333333333 3 0.0    # 
-    dihedral_coeff @dihedral:X-n4-no-X fourier 1 0.0833333333333 3 180.0    # 
-    dihedral_coeff @dihedral:X-n4-oh-X fourier 1 0.333333333333 3 0.0    # 
-    dihedral_coeff @dihedral:X-n4-os-X fourier 1 0.566666666667 3 0.0    # 
-    dihedral_coeff @dihedral:X-n4-p2-X fourier 1 0.166666666667 3 180.0    # 
-    dihedral_coeff @dihedral:X-n4-pe-X fourier 1 0.166666666667 3 180.0    # 
-    dihedral_coeff @dihedral:X-n4-pf-X fourier 1 0.166666666667 3 180.0    # 
-    dihedral_coeff @dihedral:X-n4-p3-X fourier 1 0.15 3 0.0    # 
-    dihedral_coeff @dihedral:X-n4-p4-X fourier 1 0.05 3 0.0    # 
-    dihedral_coeff @dihedral:X-n4-px-X fourier 1 0.05 3 0.0    # 
-    dihedral_coeff @dihedral:X-n4-p5-X fourier 1 0.0888888888889 3 0.0    # 
-    dihedral_coeff @dihedral:X-n4-py-X fourier 1 0.0888888888889 3 0.0    # 
-    dihedral_coeff @dihedral:X-n4-sh-X fourier 1 0.666666666667 3 0.0    # 
-    dihedral_coeff @dihedral:X-n4-ss-X fourier 1 0.333333333333 3 0.0    # 
-    dihedral_coeff @dihedral:X-n4-s4-X fourier 1 0.283333333333 3 0.0    # 
-    dihedral_coeff @dihedral:X-n4-sx-X fourier 1 0.283333333333 3 0.0    # 
-    dihedral_coeff @dihedral:X-n4-s6-X fourier 1 0.133333333333 3 0.0    # 
-    dihedral_coeff @dihedral:X-n4-sy-X fourier 1 0.133333333333 3 0.0    # 
-    dihedral_coeff @dihedral:X-na-na-X fourier 1 0.9 2 0.0    # 
-    dihedral_coeff @dihedral:X-na-nh-X fourier 1 1.2 2 0.0    # 
-    dihedral_coeff @dihedral:X-na-no-X fourier 1 6.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-na-oh-X fourier 1 1.0 2 0.0    # 
-    dihedral_coeff @dihedral:X-na-os-X fourier 1 0.65 2 0.0    # 
-    dihedral_coeff @dihedral:X-na-p2-X fourier 1 1.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-na-pe-X fourier 1 1.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-na-pf-X fourier 1 1.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-na-p3-X fourier 1 1.45 2 0.0    # 
-    dihedral_coeff @dihedral:X-na-p4-X fourier 1 1.1 3 0.0    # 
-    dihedral_coeff @dihedral:X-na-px-X fourier 1 1.1 3 0.0    # 
-    dihedral_coeff @dihedral:X-na-p5-X fourier 1 0.833333333333 2 180.0    # 
-    dihedral_coeff @dihedral:X-na-py-X fourier 1 0.833333333333 2 180.0    # 
-    dihedral_coeff @dihedral:X-na-sh-X fourier 1 1.8 2 0.0    # 
-    dihedral_coeff @dihedral:X-na-ss-X fourier 1 7.8 2 0.0    # 
-    dihedral_coeff @dihedral:X-na-s4-X fourier 1 1.05 2 0.0    # 
-    dihedral_coeff @dihedral:X-na-sx-X fourier 1 1.05 2 0.0    # 
-    dihedral_coeff @dihedral:X-na-s6-X fourier 1 3.66666666667 2 180.0    # 
-    dihedral_coeff @dihedral:X-na-sy-X fourier 1 3.66666666667 2 180.0    # 
-    dihedral_coeff @dihedral:X-nh-nh-X fourier 1 1.8 3 180.0    # 
-    dihedral_coeff @dihedral:X-nh-no-X fourier 1 2.55 2 180.0    # 
-    dihedral_coeff @dihedral:X-nh-oh-X fourier 1 1.5 2 0.0    # 
-    dihedral_coeff @dihedral:X-nh-os-X fourier 1 1.5 1 0.0    # 
-    dihedral_coeff @dihedral:X-nh-p2-X fourier 1 1.4 2 180.0    # 
-    dihedral_coeff @dihedral:X-nh-pe-X fourier 1 1.4 2 180.0    # 
-    dihedral_coeff @dihedral:X-nh-pf-X fourier 1 1.4 2 180.0    # 
-    dihedral_coeff @dihedral:X-nh-p3-X fourier 1 2.35 2 0.0    # 
-    dihedral_coeff @dihedral:X-nh-p4-X fourier 1 1.175 3 0.0    # 
-    dihedral_coeff @dihedral:X-nh-px-X fourier 1 1.175 3 0.0    # 
-    dihedral_coeff @dihedral:X-nh-p5-X fourier 1 0.8 2 0.0    # 
-    dihedral_coeff @dihedral:X-nh-py-X fourier 1 0.8 2 0.0    # 
-    dihedral_coeff @dihedral:X-nh-sh-X fourier 1 1.6 2 0.0    # 
-    dihedral_coeff @dihedral:X-nh-ss-X fourier 1 2.1 2 0.0    # 
-    dihedral_coeff @dihedral:X-nh-s4-X fourier 2 0.75 2 0.0 0.1 3 180.0    # 
-    dihedral_coeff @dihedral:X-nh-sx-X fourier 2 0.75 2 0.0 0.1 3 180.0    # 
-    dihedral_coeff @dihedral:X-nh-s6-X fourier 1 0.1 2 180.0    # 
-    dihedral_coeff @dihedral:X-nh-sy-X fourier 1 0.1 2 180.0    # 
-    dihedral_coeff @dihedral:X-no-no-X fourier 2 0.4 4 180.0 1.8 2 180.0    # 
-    dihedral_coeff @dihedral:X-no-oh-X fourier 1 3.9 2 180.0    # 
-    dihedral_coeff @dihedral:X-no-os-X fourier 1 3.0 2 180.0    # 
-    dihedral_coeff @dihedral:X-no-p2-X fourier 1 0.3 2 180.0    # 
-    dihedral_coeff @dihedral:X-no-pe-X fourier 1 0.3 2 180.0    # 
-    dihedral_coeff @dihedral:X-no-pf-X fourier 1 0.3 2 180.0    # 
-    dihedral_coeff @dihedral:X-no-p3-X fourier 1 1.9 2 180.0    # 
-    dihedral_coeff @dihedral:X-no-p4-X fourier 1 0.575 2 180.0    # 
-    dihedral_coeff @dihedral:X-no-px-X fourier 1 0.575 2 180.0    # 
-    dihedral_coeff @dihedral:X-no-p5-X fourier 2 2.4 2 0.0 0.4 3 0.0    # 
-    dihedral_coeff @dihedral:X-no-py-X fourier 2 2.4 2 0.0 0.4 3 0.0    # 
-    dihedral_coeff @dihedral:X-no-sh-X fourier 1 2.3 2 180.0    # 
-    dihedral_coeff @dihedral:X-no-ss-X fourier 1 2.7 2 180.0    # 
-    dihedral_coeff @dihedral:X-no-s4-X fourier 1 2.6 2 180.0    # 
-    dihedral_coeff @dihedral:X-no-sx-X fourier 1 2.6 2 180.0    # 
-    dihedral_coeff @dihedral:X-no-s6-X fourier 1 0.333333333333 2 0.0    # 
-    dihedral_coeff @dihedral:X-no-sy-X fourier 1 0.333333333333 2 0.0    # 
-    dihedral_coeff @dihedral:X-oh-oh-X fourier 1 1.6 2 0.0    # 
-    dihedral_coeff @dihedral:X-oh-os-X fourier 1 1.6 2 0.0    # 
-    dihedral_coeff @dihedral:X-oh-p2-X fourier 1 1.5 2 180.0    # 
-    dihedral_coeff @dihedral:X-oh-pe-X fourier 1 1.5 2 180.0    # 
-    dihedral_coeff @dihedral:X-oh-pf-X fourier 1 1.5 2 180.0    # 
-    dihedral_coeff @dihedral:X-oh-p3-X fourier 1 0.4 3 180.0    # 
-    dihedral_coeff @dihedral:X-oh-p4-X fourier 1 0.7 1 0.0    # 
-    dihedral_coeff @dihedral:X-oh-px-X fourier 1 0.7 1 0.0    # 
-    dihedral_coeff @dihedral:X-oh-p5-X fourier 1 0.533333333333 3 0.0    # 
-    dihedral_coeff @dihedral:X-oh-py-X fourier 1 0.533333333333 3 0.0    # 
-    dihedral_coeff @dihedral:X-oh-sh-X fourier 1 2.4 2 0.0    # 
-    dihedral_coeff @dihedral:X-oh-ss-X fourier 1 2.4 2 0.0    # 
-    dihedral_coeff @dihedral:X-oh-s4-X fourier 1 5.0 1 0.0    # 
-    dihedral_coeff @dihedral:X-oh-sx-X fourier 1 5.0 1 0.0    # 
-    dihedral_coeff @dihedral:X-oh-s6-X fourier 1 9.5 1 180.0    # 
-    dihedral_coeff @dihedral:X-oh-sy-X fourier 1 9.5 1 180.0    # 
-    dihedral_coeff @dihedral:X-os-os-X fourier 1 1.0 1 0.0    # 
-    dihedral_coeff @dihedral:X-os-ss-X fourier 1 2.2 2 0.0    # 
-    dihedral_coeff @dihedral:X-os-sh-X fourier 1 1.8 2 0.0    # 
-    dihedral_coeff @dihedral:X-os-s4-X fourier 1 1.65 3 0.0    # 
-    dihedral_coeff @dihedral:X-os-sx-X fourier 1 1.65 3 0.0    # 
-    dihedral_coeff @dihedral:X-os-s6-X fourier 1 1.2 2 180.0    # 
-    dihedral_coeff @dihedral:X-os-sy-X fourier 1 1.2 2 180.0    # 
-    dihedral_coeff @dihedral:X-os-p2-X fourier 2 3.0 2 180.0 2.0 1 180.0    # 
-    dihedral_coeff @dihedral:X-os-pe-X fourier 2 3.0 2 180.0 2.0 1 180.0    # 
-    dihedral_coeff @dihedral:X-os-pf-X fourier 2 3.0 2 180.0 2.0 1 180.0    # 
-    dihedral_coeff @dihedral:X-os-p3-X fourier 1 2.2 2 0.0    # 
-    dihedral_coeff @dihedral:X-os-p4-X fourier 1 1.05 2 180.0    # 
-    dihedral_coeff @dihedral:X-os-px-X fourier 1 1.05 2 180.0    # 
-    dihedral_coeff @dihedral:X-os-p5-X fourier 1 0.8 2 0.0    # 
-    dihedral_coeff @dihedral:X-os-py-X fourier 1 0.8 2 0.0    # 
-    dihedral_coeff @dihedral:X-p2-p2-X fourier 1 6.6 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-p2-pe-X fourier 1 6.6 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-p2-pf-X fourier 1 6.6 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-p2-pc-X fourier 1 6.6 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-p2-pd-X fourier 1 6.6 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-pe-pe-X fourier 1 1.2 2 180.0    # single bond
-    dihedral_coeff @dihedral:X-pf-pf-X fourier 1 1.2 2 180.0    # single bond
-    dihedral_coeff @dihedral:X-pc-pc-X fourier 1 7.2 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-pd-pd-X fourier 1 7.2 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-pc-pd-X fourier 1 7.2 2 180.0    # estimated, intrpol.
-    dihedral_coeff @dihedral:X-p2-p3-X fourier 1 1.2 1 0.0    # 
-    dihedral_coeff @dihedral:X-pe-p3-X fourier 1 1.2 1 0.0    # 
-    dihedral_coeff @dihedral:X-pf-p3-X fourier 1 1.2 1 0.0    # 
-    dihedral_coeff @dihedral:X-p2-p4-X fourier 1 6.65 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-pe-px-X fourier 1 2.45 2 0.0    # 
-    dihedral_coeff @dihedral:X-pf-px-X fourier 1 2.45 2 0.0    # 
-    dihedral_coeff @dihedral:X-p2-p5-X fourier 1 6.66666666667 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-pe-py-X fourier 1 1.9 1 0.0    # 
-    dihedral_coeff @dihedral:X-pf-py-X fourier 1 1.9 1 0.0    # 
-    dihedral_coeff @dihedral:X-p2-sh-X fourier 1 1.4 2 180.0    # 
-    dihedral_coeff @dihedral:X-pe-sh-X fourier 1 1.4 2 180.0    # 
-    dihedral_coeff @dihedral:X-pf-sh-X fourier 1 1.4 2 180.0    # 
-    dihedral_coeff @dihedral:X-p2-ss-X fourier 1 1.4 2 180.0    # 
-    dihedral_coeff @dihedral:X-pe-ss-X fourier 1 1.4 2 180.0    # 
-    dihedral_coeff @dihedral:X-pf-ss-X fourier 1 1.4 2 180.0    # 
-    dihedral_coeff @dihedral:X-p2-s4-X fourier 1 6.65 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-pe-sx-X fourier 1 1.5 2 0.0    # 
-    dihedral_coeff @dihedral:X-pf-sx-X fourier 1 1.5 2 0.0    # 
-    dihedral_coeff @dihedral:X-p2-s6-X fourier 1 6.66666666667 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-pe-sy-X fourier 1 0.4 3 180.0    # 
-    dihedral_coeff @dihedral:X-pf-sy-X fourier 1 0.4 3 180.0    # 
-    dihedral_coeff @dihedral:X-p3-p3-X fourier 1 0.5 3 0.0    # 
-    dihedral_coeff @dihedral:X-p3-p4-X fourier 1 0.9 1 0.0    # 
-    dihedral_coeff @dihedral:X-p3-px-X fourier 1 0.9 1 0.0    # 
-    dihedral_coeff @dihedral:X-p3-p5-X fourier 1 1.83333333333 2 180.0    # 
-    dihedral_coeff @dihedral:X-p3-py-X fourier 1 1.83333333333 2 180.0    # 
-    dihedral_coeff @dihedral:X-p3-sh-X fourier 1 4.6 2 0.0    # 
-    dihedral_coeff @dihedral:X-p3-ss-X fourier 1 1.15 3 0.0    # 
-    dihedral_coeff @dihedral:X-p3-s4-X fourier 1 3.85 2 0.0    # 
-    dihedral_coeff @dihedral:X-p3-sx-X fourier 1 3.85 2 0.0    # 
-    dihedral_coeff @dihedral:X-p3-s6-X fourier 1 0.266666666667 3 0.0    # 
-    dihedral_coeff @dihedral:X-p3-sy-X fourier 1 0.266666666667 3 0.0    # 
-    dihedral_coeff @dihedral:X-p4-p4-X fourier 1 6.65 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-px-px-X fourier 1 1.45 2 180.0    # 
-    dihedral_coeff @dihedral:X-p4-p5-X fourier 1 6.65 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-px-py-X fourier 1 0.316666666667 2 180.0    # 
-    dihedral_coeff @dihedral:X-p4-s4-X fourier 1 6.65 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-px-sx-X fourier 1 0.85 1 0.0    # 
-    dihedral_coeff @dihedral:X-p4-s6-X fourier 1 6.65 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-px-sy-X fourier 1 0.116666666667 3 0.0    # 
-    dihedral_coeff @dihedral:X-p4-sh-X fourier 1 0.25 1 180.0    # 
-    dihedral_coeff @dihedral:X-px-sh-X fourier 1 0.25 1 180.0    # 
-    dihedral_coeff @dihedral:X-p4-ss-X fourier 1 0.6 2 180.0    # 
-    dihedral_coeff @dihedral:X-px-ss-X fourier 1 0.6 2 180.0    # 
-    dihedral_coeff @dihedral:X-p5-p5-X fourier 1 6.66666666667 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-py-py-X fourier 1 0.6 2 0.0    # 
-    dihedral_coeff @dihedral:X-p5-sh-X fourier 1 0.3 3 0.0    # 
-    dihedral_coeff @dihedral:X-py-sh-X fourier 1 0.3 3 0.0    # 
-    dihedral_coeff @dihedral:X-p5-ss-X fourier 1 3.8 2 180.0    # 
-    dihedral_coeff @dihedral:X-py-ss-X fourier 1 3.8 2 180.0    # 
-    dihedral_coeff @dihedral:X-p5-s4-X fourier 1 6.66666666667 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-py-sx-X fourier 1 0.266666666667 3 0.0    # 
-    dihedral_coeff @dihedral:X-p5-s6-X fourier 1 6.66666666667 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-py-sy-X fourier 1 0.277777777778 3 0.0    # 
-    dihedral_coeff @dihedral:X-sh-sh-X fourier 1 5.6 3 0.0    # 
-    dihedral_coeff @dihedral:X-sh-ss-X fourier 1 5.3 3 0.0    # 
-    dihedral_coeff @dihedral:X-sh-s4-X fourier 1 0.7 3 0.0    # 
-    dihedral_coeff @dihedral:X-sh-sx-X fourier 1 0.7 3 0.0    # 
-    dihedral_coeff @dihedral:X-sh-s6-X fourier 1 4.66666666667 2 180.0    # 
-    dihedral_coeff @dihedral:X-sh-sy-X fourier 1 4.66666666667 2 180.0    # 
-    dihedral_coeff @dihedral:X-ss-ss-X fourier 1 0.0 3 0.0    # 
-    dihedral_coeff @dihedral:X-ss-s4-X fourier 1 0.3 3 0.0    # 
-    dihedral_coeff @dihedral:X-ss-sx-X fourier 1 0.3 3 0.0    # 
-    dihedral_coeff @dihedral:X-ss-s6-X fourier 1 3.06666666667 2 180.0    # 
-    dihedral_coeff @dihedral:X-ss-sy-X fourier 1 3.06666666667 2 180.0    # 
-    dihedral_coeff @dihedral:X-s4-s4-X fourier 1 6.65 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-sx-sx-X fourier 1 0.625 3 0.0    # 
-    dihedral_coeff @dihedral:X-s4-s6-X fourier 1 6.66666666667 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-sx-sy-X fourier 1 4.33333333333 2 180.0    # 
-    dihedral_coeff @dihedral:X-s6-s6-X fourier 1 6.66666666667 2 180.0    # estimated !!!
-    dihedral_coeff @dihedral:X-sy-sy-X fourier 1 0.155555555556 2 180.0    # 
-    dihedral_coeff @dihedral:X-cf-pe-X fourier 1 6.65 2 180.0    # NEW
-    dihedral_coeff @dihedral:X-nd-os-X fourier 1 4.8 2 180.0    # NEW
-    dihedral_coeff @dihedral:X-nd-ss-X fourier 1 4.8 2 180.0    # NEW
-    dihedral_coeff @dihedral:X-nf-pe-X fourier 1 5.4 2 180.0    # NEW
-    dihedral_coeff @dihedral:c3-c-sh-hs fourier 2 2.25 2 180.0 1.3 1 180.0    # 
-    dihedral_coeff @dihedral:c2-c2-ss-c3 fourier 2 1.1 2 180.0 0.7 3 180.0    # 
-    dihedral_coeff @dihedral:c2-c2-n-c fourier 2 0.65 2 180.0 1.2 1 180.0    # 
-    dihedral_coeff @dihedral:c-n-p2-c2 fourier 2 1.0 2 180.0 1.9 1 180.0    # 
-    dihedral_coeff @dihedral:n-c3-c-n fourier 2 1.7 1 180.0 2.0 2 180.0    # 
-    dihedral_coeff @dihedral:c-n-c3-c fourier 2 0.85 2 180.0 0.8 1 0.0    # 
-    dihedral_coeff @dihedral:c3-c3-n-c fourier 3 0.5 4 180.0 0.15 3 180.0 0.53 1 0.0    # phi,psi,parm94
-    dihedral_coeff @dihedral:c3-c3-c-n fourier 2 0.1 4 0.0 0.07 2 0.0    # phi,psi,parm94
-    dihedral_coeff @dihedral:c2-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0    # 
-    dihedral_coeff @dihedral:c2-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0    # 
-    dihedral_coeff @dihedral:ce-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0    # 
-    dihedral_coeff @dihedral:ce-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0    # 
-    dihedral_coeff @dihedral:cf-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0    # 
-    dihedral_coeff @dihedral:cf-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0    # 
-    dihedral_coeff @dihedral:hn-n-c-o fourier 2 2.5 2 180.0 2.0 1 0.0    # JCC,7,(1986),230
-    dihedral_coeff @dihedral:c3-ss-ss-c3 fourier 2 3.5 2 0.0 0.6 3 0.0    # JCC,7,(1986),230
-    dihedral_coeff @dihedral:c3-n3-nh-ca fourier 2 1.9 2 0.0 1.9 3 0.0    # 
-    dihedral_coeff @dihedral:c3-n3-p5-o fourier 2 3.0 2 180.0 2.3 3 0.0    # 
-    dihedral_coeff @dihedral:ca-nh-oh-ho fourier 2 1.2 1 0.0 1.5 2 0.0    # 
-    dihedral_coeff @dihedral:oh-p5-os-c3 fourier 2 0.25 3 0.0 1.2 2 0.0    # JCC,7,(1986),230
-    dihedral_coeff @dihedral:os-p5-os-c3 fourier 2 0.25 3 0.0 1.2 2 0.0    # JCC,7,(1986),230
-    dihedral_coeff @dihedral:h1-c3-c-o fourier 2 0.8 1 0.0 0.08 3 180.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:hc-c3-c-o fourier 2 0.8 1 0.0 0.08 3 180.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:hc-c3-c3-hc fourier 1 0.15 3 0.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:hc-c3-c3-c3 fourier 1 0.16 3 0.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:hc-c3-c2-c2 fourier 2 0.38 3 180.0 1.15 1 0.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:ho-oh-c3-c3 fourier 2 0.16 3 0.0 0.25 1 0.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:ho-oh-c-o fourier 2 2.3 2 180.0 1.9 1 0.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:c2-c2-c-o fourier 2 2.175 2 180.0 0.3 3 0.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:c3-c2-c2-c3 fourier 2 6.65 2 180.0 1.9 1 180.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:c3-c3-c3-c3 fourier 3 0.18 3 0.0 0.25 2 180.0 0.2 1 180.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:c3-c3-n3-c3 fourier 2 0.3 3 0.0 0.48 2 180.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:c3-c3-os-c3 fourier 2 0.383 3 0.0 0.1 2 180.0    # 
-    dihedral_coeff @dihedral:c3-c3-os-c fourier 2 0.383 3 0.0 0.8 1 180.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:c3-os-c3-os fourier 3 0.1 3 0.0 0.85 2 180.0 1.35 1 180.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:c3-os-c3-na fourier 2 0.383 3 0.0 0.65 2 0.0    # parm98.dat, TC,PC,PAK
-    dihedral_coeff @dihedral:o-c-os-c3 fourier 2 2.7 2 180.0 1.4 1 180.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:os-c3-na-c2 fourier 2 0.0 2 0.0 2.5 1 0.0    # parm98, TC,PC,PAK
-    dihedral_coeff @dihedral:os-c3-c3-os fourier 2 0.144 3 0.0 1.175 2 0.0    # parm98, TC,PC,PAK
-    dihedral_coeff @dihedral:os-c3-c3-oh fourier 2 0.144 3 0.0 1.175 2 0.0    # parm98, TC,PC,PAK
-    dihedral_coeff @dihedral:oh-c3-c3-oh fourier 2 0.144 3 0.0 1.175 2 0.0    # parm98, TC,PC,PAK
-    dihedral_coeff @dihedral:f-c3-c3-f fourier 2 0.0 3 0.0 1.2 1 180.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:cl-c3-c3-cl fourier 2 0.0 3 0.0 0.45 1 180.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:br-c3-c3-br fourier 2 0.0 3 0.0 0.0 1 180.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:h1-c3-c3-os fourier 2 0.0 3 0.0 0.25 1 0.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:h1-c3-c3-oh fourier 2 0.0 3 0.0 0.25 1 0.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:h1-c3-c3-f fourier 2 0.0 3 0.0 0.19 1 0.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:h1-c3-c3-cl fourier 2 0.0 3 0.0 0.25 1 0.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:h1-c3-c3-br fourier 2 0.0 3 0.0 0.55 1 0.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:hc-c3-c3-os fourier 2 0.0 3 0.0 0.25 1 0.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:hc-c3-c3-oh fourier 2 0.0 3 0.0 0.25 1 0.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:hc-c3-c3-f fourier 2 0.0 3 0.0 0.19 1 0.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:hc-c3-c3-cl fourier 2 0.0 3 0.0 0.25 1 0.0    # Junmei et al, 1999
-    dihedral_coeff @dihedral:hc-c3-c3-br fourier 2 0.0 3 0.0 0.55 1 0.0    # Junmei et al, 1999
-  } # (end of dihedral_coeffs)
-
-  write_once("Data Dihedrals By Type") {
-    @dihedral:X-c-c-X @atom:* @atom:c @atom:c @atom:*
-    @dihedral:X-c-c1-X @atom:* @atom:c @atom:c1 @atom:*
-    @dihedral:X-c-cg-X @atom:* @atom:c @atom:cg @atom:*
-    @dihedral:X-c-ch-X @atom:* @atom:c @atom:ch @atom:*
-    @dihedral:X-c-c2-X @atom:* @atom:c @atom:c2 @atom:*
-    @dihedral:X-c-cu-X @atom:* @atom:c @atom:cu @atom:*
-    @dihedral:X-c-cv-X @atom:* @atom:c @atom:cv @atom:*
-    @dihedral:X-c-ce-X @atom:* @atom:c @atom:ce @atom:*
-    @dihedral:X-c-cf-X @atom:* @atom:c @atom:cf @atom:*
-    @dihedral:X-c-c3-X @atom:* @atom:c @atom:c3 @atom:*
-    @dihedral:X-c-cx-X @atom:* @atom:c @atom:cx @atom:*
-    @dihedral:X-c-cy-X @atom:* @atom:c @atom:cy @atom:*
-    @dihedral:X-c-ca-X @atom:* @atom:c @atom:ca @atom:*
-    @dihedral:X-c-cc-X @atom:* @atom:c @atom:cc @atom:*
-    @dihedral:X-c-cd-X @atom:* @atom:c @atom:cd @atom:*
-    @dihedral:X-c-n-X @atom:* @atom:c @atom:n @atom:*
-    @dihedral:X-c-n2-X @atom:* @atom:c @atom:n2 @atom:*
-    @dihedral:X-c-nc-X @atom:* @atom:c @atom:nc @atom:*
-    @dihedral:X-c-nd-X @atom:* @atom:c @atom:nd @atom:*
-    @dihedral:X-c-ne-X @atom:* @atom:c @atom:ne @atom:*
-    @dihedral:X-c-nf-X @atom:* @atom:c @atom:nf @atom:*
-    @dihedral:X-c-na-X @atom:* @atom:c @atom:na @atom:*
-    @dihedral:X-c-na-X @atom:* @atom:c @atom:na @atom:*
-    @dihedral:X-c-no-X @atom:* @atom:c @atom:no @atom:*
-    @dihedral:X-c-oh-X @atom:* @atom:c @atom:oh @atom:*
-    @dihedral:X-c-os-X @atom:* @atom:c @atom:os @atom:*
-    @dihedral:X-c-p2-X @atom:* @atom:c @atom:p2 @atom:*
-    @dihedral:X-c-pc-X @atom:* @atom:c @atom:pc @atom:*
-    @dihedral:X-c-pd-X @atom:* @atom:c @atom:pd @atom:*
-    @dihedral:X-c-pe-X @atom:* @atom:c @atom:pe @atom:*
-    @dihedral:X-c-pf-X @atom:* @atom:c @atom:pf @atom:*
-    @dihedral:X-c-p3-X @atom:* @atom:c @atom:p3 @atom:*
-    @dihedral:X-c-p4-X @atom:* @atom:c @atom:p4 @atom:*
-    @dihedral:X-c-px-X @atom:* @atom:c @atom:px @atom:*
-    @dihedral:X-c-p5-X @atom:* @atom:c @atom:p5 @atom:*
-    @dihedral:X-c-py-X @atom:* @atom:c @atom:py @atom:*
-    @dihedral:X-c-sh-X @atom:* @atom:c @atom:sh @atom:*
-    @dihedral:X-c-ss-X @atom:* @atom:c @atom:ss @atom:*
-    @dihedral:X-c-s4-X @atom:* @atom:c @atom:s4 @atom:*
-    @dihedral:X-c-sx-X @atom:* @atom:c @atom:sx @atom:*
-    @dihedral:X-c-s6-X @atom:* @atom:c @atom:s6 @atom:*
-    @dihedral:X-c-sy-X @atom:* @atom:c @atom:sy @atom:*
-    @dihedral:X-c1-c1-X @atom:* @atom:c1 @atom:c1 @atom:*
-    @dihedral:X-c1-cg-X @atom:* @atom:c1 @atom:cg @atom:*
-    @dihedral:X-c1-ch-X @atom:* @atom:c1 @atom:ch @atom:*
-    @dihedral:X-cg-cg-X @atom:* @atom:cg @atom:cg @atom:*
-    @dihedral:X-ch-ch-X @atom:* @atom:ch @atom:ch @atom:*
-    @dihedral:X-cg-ch-X @atom:* @atom:cg @atom:ch @atom:*
-    @dihedral:X-c1-c2-X @atom:* @atom:c1 @atom:c2 @atom:*
-    @dihedral:X-c1-c3-X @atom:* @atom:c1 @atom:c3 @atom:*
-    @dihedral:X-c1-ca-X @atom:* @atom:c1 @atom:ca @atom:*
-    @dihedral:X-c1-cc-X @atom:* @atom:c1 @atom:cc @atom:*
-    @dihedral:X-c1-cd-X @atom:* @atom:c1 @atom:cd @atom:*
-    @dihedral:X-c1-ce-X @atom:* @atom:c1 @atom:ce @atom:*
-    @dihedral:X-c1-cf-X @atom:* @atom:c1 @atom:cf @atom:*
-    @dihedral:X-c1-cu-X @atom:* @atom:c1 @atom:cu @atom:*
-    @dihedral:X-c1-cv-X @atom:* @atom:c1 @atom:cv @atom:*
-    @dihedral:X-c1-cx-X @atom:* @atom:c1 @atom:cx @atom:*
-    @dihedral:X-c1-cy-X @atom:* @atom:c1 @atom:cy @atom:*
-    @dihedral:X-c1-n-X @atom:* @atom:c1 @atom:n @atom:*
-    @dihedral:X-c1-n2-X @atom:* @atom:c1 @atom:n2 @atom:*
-    @dihedral:X-c1-n3-X @atom:* @atom:c1 @atom:n3 @atom:*
-    @dihedral:X-c1-n4-X @atom:* @atom:c1 @atom:n4 @atom:*
-    @dihedral:X-c1-na-X @atom:* @atom:c1 @atom:na @atom:*
-    @dihedral:X-c1-nb-X @atom:* @atom:c1 @atom:nb @atom:*
-    @dihedral:X-c1-nc-X @atom:* @atom:c1 @atom:nc @atom:*
-    @dihedral:X-c1-nd-X @atom:* @atom:c1 @atom:nd @atom:*
-    @dihedral:X-c1-ne-X @atom:* @atom:c1 @atom:ne @atom:*
-    @dihedral:X-c1-nf-X @atom:* @atom:c1 @atom:nf @atom:*
-    @dihedral:X-c1-nh-X @atom:* @atom:c1 @atom:nh @atom:*
-    @dihedral:X-c1-no-X @atom:* @atom:c1 @atom:no @atom:*
-    @dihedral:X-c1-oh-X @atom:* @atom:c1 @atom:oh @atom:*
-    @dihedral:X-c1-os-X @atom:* @atom:c1 @atom:os @atom:*
-    @dihedral:X-c1-p2-X @atom:* @atom:c1 @atom:p2 @atom:*
-    @dihedral:X-c1-pb-X @atom:* @atom:c1 @atom:pb @atom:*
-    @dihedral:X-c1-pc-X @atom:* @atom:c1 @atom:pc @atom:*
-    @dihedral:X-c1-pd-X @atom:* @atom:c1 @atom:pd @atom:*
-    @dihedral:X-c1-pe-X @atom:* @atom:c1 @atom:pe @atom:*
-    @dihedral:X-c1-pf-X @atom:* @atom:c1 @atom:pf @atom:*
-    @dihedral:X-c1-p3-X @atom:* @atom:c1 @atom:p3 @atom:*
-    @dihedral:X-c1-p4-X @atom:* @atom:c1 @atom:p4 @atom:*
-    @dihedral:X-c1-px-X @atom:* @atom:c1 @atom:px @atom:*
-    @dihedral:X-c1-p5-X @atom:* @atom:c1 @atom:p5 @atom:*
-    @dihedral:X-c1-py-X @atom:* @atom:c1 @atom:py @atom:*
-    @dihedral:X-c1-s2-X @atom:* @atom:c1 @atom:s2 @atom:*
-    @dihedral:X-c1-sh-X @atom:* @atom:c1 @atom:sh @atom:*
-    @dihedral:X-c1-ss-X @atom:* @atom:c1 @atom:ss @atom:*
-    @dihedral:X-c1-s4-X @atom:* @atom:c1 @atom:s4 @atom:*
-    @dihedral:X-c1-sx-X @atom:* @atom:c1 @atom:sx @atom:*
-    @dihedral:X-c1-s6-X @atom:* @atom:c1 @atom:s6 @atom:*
-    @dihedral:X-c1-sy-X @atom:* @atom:c1 @atom:sy @atom:*
-    @dihedral:X-c2-c2-X @atom:* @atom:c2 @atom:c2 @atom:*
-    @dihedral:X-c2-ce-X @atom:* @atom:c2 @atom:ce @atom:*
-    @dihedral:X-c2-cf-X @atom:* @atom:c2 @atom:cf @atom:*
-    @dihedral:X-ce-cf-X @atom:* @atom:ce @atom:cf @atom:*
-    @dihedral:X-ce-ce-X @atom:* @atom:ce @atom:ce @atom:*
-    @dihedral:X-cf-cf-X @atom:* @atom:cf @atom:cf @atom:*
-    @dihedral:X-cc-cd-X @atom:* @atom:cc @atom:cd @atom:*
-    @dihedral:X-cc-cc-X @atom:* @atom:cc @atom:cc @atom:*
-    @dihedral:X-cd-cd-X @atom:* @atom:cd @atom:cd @atom:*
-    @dihedral:X-c2-c3-X @atom:* @atom:c2 @atom:c3 @atom:*
-    @dihedral:X-c2-ca-X @atom:* @atom:c2 @atom:ca @atom:*
-    @dihedral:X-c2-n-X @atom:* @atom:c2 @atom:n @atom:*
-    @dihedral:X-c2-n2-X @atom:* @atom:c2 @atom:n2 @atom:*
-    @dihedral:X-c2-ne-X @atom:* @atom:c2 @atom:ne @atom:*
-    @dihedral:X-c2-nf-X @atom:* @atom:c2 @atom:nf @atom:*
-    @dihedral:X-ce-ne-X @atom:* @atom:ce @atom:ne @atom:*
-    @dihedral:X-cf-nf-X @atom:* @atom:cf @atom:nf @atom:*
-    @dihedral:X-c2-nc-X @atom:* @atom:c2 @atom:nc @atom:*
-    @dihedral:X-c2-nd-X @atom:* @atom:c2 @atom:nd @atom:*
-    @dihedral:X-cc-nd-X @atom:* @atom:cc @atom:nd @atom:*
-    @dihedral:X-cd-nc-X @atom:* @atom:cd @atom:nc @atom:*
-    @dihedral:X-cc-nc-X @atom:* @atom:cc @atom:nc @atom:*
-    @dihedral:X-cd-nd-X @atom:* @atom:cd @atom:nd @atom:*
-    @dihedral:X-c2-n3-X @atom:* @atom:c2 @atom:n3 @atom:*
-    @dihedral:X-c2-n4-X @atom:* @atom:c2 @atom:n4 @atom:*
-    @dihedral:X-c2-na-X @atom:* @atom:c2 @atom:na @atom:*
-    @dihedral:X-cc-na-X @atom:* @atom:cc @atom:na @atom:*
-    @dihedral:X-cd-na-X @atom:* @atom:cd @atom:na @atom:*
-    @dihedral:X-c2-nh-X @atom:* @atom:c2 @atom:nh @atom:*
-    @dihedral:X-c2-no-X @atom:* @atom:c2 @atom:no @atom:*
-    @dihedral:X-c2-oh-X @atom:* @atom:c2 @atom:oh @atom:*
-    @dihedral:X-c2-os-X @atom:* @atom:c2 @atom:os @atom:*
-    @dihedral:X-c2-p2-X @atom:* @atom:c2 @atom:p2 @atom:*
-    @dihedral:X-c2-pe-X @atom:* @atom:c2 @atom:pe @atom:*
-    @dihedral:X-c2-pf-X @atom:* @atom:c2 @atom:pf @atom:*
-    @dihedral:X-ce-pf-X @atom:* @atom:ce @atom:pf @atom:*
-    @dihedral:X-ce-pe-X @atom:* @atom:ce @atom:pe @atom:*
-    @dihedral:X-cf-pf-X @atom:* @atom:cf @atom:pf @atom:*
-    @dihedral:X-c2-pc-X @atom:* @atom:c2 @atom:pc @atom:*
-    @dihedral:X-c2-pd-X @atom:* @atom:c2 @atom:pd @atom:*
-    @dihedral:X-cc-pc-X @atom:* @atom:cc @atom:pc @atom:*
-    @dihedral:X-cc-pd-X @atom:* @atom:cc @atom:pd @atom:*
-    @dihedral:X-cd-pc-X @atom:* @atom:cd @atom:pc @atom:*
-    @dihedral:X-cd-pd-X @atom:* @atom:cd @atom:pd @atom:*
-    @dihedral:X-c2-p3-X @atom:* @atom:c2 @atom:p3 @atom:*
-    @dihedral:X-c2-p4-X @atom:* @atom:c2 @atom:p4 @atom:*
-    @dihedral:X-ce-p4-X @atom:* @atom:ce @atom:p4 @atom:*
-    @dihedral:X-cf-p4-X @atom:* @atom:cf @atom:p4 @atom:*
-    @dihedral:X-c2-px-X @atom:* @atom:c2 @atom:px @atom:*
-    @dihedral:X-ce-px-X @atom:* @atom:ce @atom:px @atom:*
-    @dihedral:X-cf-px-X @atom:* @atom:cf @atom:px @atom:*
-    @dihedral:X-c2-p5-X @atom:* @atom:c2 @atom:p5 @atom:*
-    @dihedral:X-ce-p5-X @atom:* @atom:ce @atom:p5 @atom:*
-    @dihedral:X-cf-p5-X @atom:* @atom:cf @atom:p5 @atom:*
-    @dihedral:X-c2-py-X @atom:* @atom:c2 @atom:py @atom:*
-    @dihedral:X-ce-py-X @atom:* @atom:ce @atom:py @atom:*
-    @dihedral:X-cf-py-X @atom:* @atom:cf @atom:py @atom:*
-    @dihedral:X-c2-sh-X @atom:* @atom:c2 @atom:sh @atom:*
-    @dihedral:X-c2-ss-X @atom:* @atom:c2 @atom:ss @atom:*
-    @dihedral:X-c2-s4-X @atom:* @atom:c2 @atom:s4 @atom:*
-    @dihedral:X-ce-s4-X @atom:* @atom:ce @atom:s4 @atom:*
-    @dihedral:X-cf-s4-X @atom:* @atom:cf @atom:s4 @atom:*
-    @dihedral:X-c2-sx-X @atom:* @atom:c2 @atom:sx @atom:*
-    @dihedral:X-ce-sx-X @atom:* @atom:ce @atom:sx @atom:*
-    @dihedral:X-cf-sx-X @atom:* @atom:cf @atom:sx @atom:*
-    @dihedral:X-c2-s6-X @atom:* @atom:c2 @atom:s6 @atom:*
-    @dihedral:X-ce-s6-X @atom:* @atom:ce @atom:s6 @atom:*
-    @dihedral:X-cf-s6-X @atom:* @atom:cf @atom:s6 @atom:*
-    @dihedral:X-c2-sy-X @atom:* @atom:c2 @atom:sy @atom:*
-    @dihedral:X-ce-sy-X @atom:* @atom:ce @atom:sy @atom:*
-    @dihedral:X-cf-sy-X @atom:* @atom:cf @atom:sy @atom:*
-    @dihedral:X-c3-c3-X @atom:* @atom:c3 @atom:c3 @atom:*
-    @dihedral:X-cx-cx-X @atom:* @atom:cx @atom:cx @atom:*
-    @dihedral:X-cy-cy-X @atom:* @atom:cy @atom:cy @atom:*
-    @dihedral:X-c3-ca-X @atom:* @atom:c3 @atom:ca @atom:*
-    @dihedral:X-c3-n-X @atom:* @atom:c3 @atom:n @atom:*
-    @dihedral:X-cx-n-X @atom:* @atom:cx @atom:n @atom:*
-    @dihedral:X-cy-n-X @atom:* @atom:cy @atom:n @atom:*
-    @dihedral:X-c3-n2-X @atom:* @atom:c3 @atom:n2 @atom:*
-    @dihedral:X-c3-ne-X @atom:* @atom:c3 @atom:ne @atom:*
-    @dihedral:X-c3-nf-X @atom:* @atom:c3 @atom:nf @atom:*
-    @dihedral:X-c3-n3-X @atom:* @atom:c3 @atom:n3 @atom:*
-    @dihedral:X-c3-n4-X @atom:* @atom:c3 @atom:n4 @atom:*
-    @dihedral:X-c3-na-X @atom:* @atom:c3 @atom:na @atom:*
-    @dihedral:X-c3-nh-X @atom:* @atom:c3 @atom:nh @atom:*
-    @dihedral:X-c3-no-X @atom:* @atom:c3 @atom:no @atom:*
-    @dihedral:X-c3-oh-X @atom:* @atom:c3 @atom:oh @atom:*
-    @dihedral:X-c3-os-X @atom:* @atom:c3 @atom:os @atom:*
-    @dihedral:X-c3-p2-X @atom:* @atom:c3 @atom:p2 @atom:*
-    @dihedral:X-c3-pe-X @atom:* @atom:c3 @atom:pe @atom:*
-    @dihedral:X-c3-pf-X @atom:* @atom:c3 @atom:pf @atom:*
-    @dihedral:X-c3-p3-X @atom:* @atom:c3 @atom:p3 @atom:*
-    @dihedral:X-c3-p4-X @atom:* @atom:c3 @atom:p4 @atom:*
-    @dihedral:X-c3-px-X @atom:* @atom:c3 @atom:px @atom:*
-    @dihedral:X-c3-p5-X @atom:* @atom:c3 @atom:p5 @atom:*
-    @dihedral:X-c3-py-X @atom:* @atom:c3 @atom:py @atom:*
-    @dihedral:X-c3-sh-X @atom:* @atom:c3 @atom:sh @atom:*
-    @dihedral:X-c3-ss-X @atom:* @atom:c3 @atom:ss @atom:*
-    @dihedral:X-c3-s4-X @atom:* @atom:c3 @atom:s4 @atom:*
-    @dihedral:X-c3-sx-X @atom:* @atom:c3 @atom:sx @atom:*
-    @dihedral:X-c3-s6-X @atom:* @atom:c3 @atom:s6 @atom:*
-    @dihedral:X-c3-sy-X @atom:* @atom:c3 @atom:sy @atom:*
-    @dihedral:X-c3-cc-X @atom:* @atom:c3 @atom:cc @atom:*
-    @dihedral:X-c3-cd-X @atom:* @atom:c3 @atom:cd @atom:*
-    @dihedral:X-ca-ca-X @atom:* @atom:ca @atom:ca @atom:*
-    @dihedral:X-ca-cp-X @atom:* @atom:ca @atom:cp @atom:*
-    @dihedral:X-ca-cq-X @atom:* @atom:ca @atom:cq @atom:*
-    @dihedral:X-cp-cp-X @atom:* @atom:cp @atom:cp @atom:*
-    @dihedral:X-cq-cq-X @atom:* @atom:cq @atom:cq @atom:*
-    @dihedral:X-ca-n-X @atom:* @atom:ca @atom:n @atom:*
-    @dihedral:X-ca-n2-X @atom:* @atom:ca @atom:n2 @atom:*
-    @dihedral:X-ca-ne-X @atom:* @atom:ca @atom:ne @atom:*
-    @dihedral:X-ca-nf-X @atom:* @atom:ca @atom:nf @atom:*
-    @dihedral:X-ca-n4-X @atom:* @atom:ca @atom:n4 @atom:*
-    @dihedral:X-ca-na-X @atom:* @atom:ca @atom:na @atom:*
-    @dihedral:X-ca-nb-X @atom:* @atom:ca @atom:nb @atom:*
-    @dihedral:X-ca-nc-X @atom:* @atom:ca @atom:nc @atom:*
-    @dihedral:X-ca-nd-X @atom:* @atom:ca @atom:nd @atom:*
-    @dihedral:X-ca-nh-X @atom:* @atom:ca @atom:nh @atom:*
-    @dihedral:X-cc-nh-X @atom:* @atom:cc @atom:nh @atom:*
-    @dihedral:X-cd-nh-X @atom:* @atom:cd @atom:nh @atom:*
-    @dihedral:X-ca-no-X @atom:* @atom:ca @atom:no @atom:*
-    @dihedral:X-ca-oh-X @atom:* @atom:ca @atom:oh @atom:*
-    @dihedral:X-ca-os-X @atom:* @atom:ca @atom:os @atom:*
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-    @dihedral:X-no-ss-X @atom:* @atom:no @atom:ss @atom:*
-    @dihedral:X-no-s4-X @atom:* @atom:no @atom:s4 @atom:*
-    @dihedral:X-no-sx-X @atom:* @atom:no @atom:sx @atom:*
-    @dihedral:X-no-s6-X @atom:* @atom:no @atom:s6 @atom:*
-    @dihedral:X-no-sy-X @atom:* @atom:no @atom:sy @atom:*
-    @dihedral:X-oh-oh-X @atom:* @atom:oh @atom:oh @atom:*
-    @dihedral:X-oh-os-X @atom:* @atom:oh @atom:os @atom:*
-    @dihedral:X-oh-p2-X @atom:* @atom:oh @atom:p2 @atom:*
-    @dihedral:X-oh-pe-X @atom:* @atom:oh @atom:pe @atom:*
-    @dihedral:X-oh-pf-X @atom:* @atom:oh @atom:pf @atom:*
-    @dihedral:X-oh-p3-X @atom:* @atom:oh @atom:p3 @atom:*
-    @dihedral:X-oh-p4-X @atom:* @atom:oh @atom:p4 @atom:*
-    @dihedral:X-oh-px-X @atom:* @atom:oh @atom:px @atom:*
-    @dihedral:X-oh-p5-X @atom:* @atom:oh @atom:p5 @atom:*
-    @dihedral:X-oh-py-X @atom:* @atom:oh @atom:py @atom:*
-    @dihedral:X-oh-sh-X @atom:* @atom:oh @atom:sh @atom:*
-    @dihedral:X-oh-ss-X @atom:* @atom:oh @atom:ss @atom:*
-    @dihedral:X-oh-s4-X @atom:* @atom:oh @atom:s4 @atom:*
-    @dihedral:X-oh-sx-X @atom:* @atom:oh @atom:sx @atom:*
-    @dihedral:X-oh-s6-X @atom:* @atom:oh @atom:s6 @atom:*
-    @dihedral:X-oh-sy-X @atom:* @atom:oh @atom:sy @atom:*
-    @dihedral:X-os-os-X @atom:* @atom:os @atom:os @atom:*
-    @dihedral:X-os-ss-X @atom:* @atom:os @atom:ss @atom:*
-    @dihedral:X-os-sh-X @atom:* @atom:os @atom:sh @atom:*
-    @dihedral:X-os-s4-X @atom:* @atom:os @atom:s4 @atom:*
-    @dihedral:X-os-sx-X @atom:* @atom:os @atom:sx @atom:*
-    @dihedral:X-os-s6-X @atom:* @atom:os @atom:s6 @atom:*
-    @dihedral:X-os-sy-X @atom:* @atom:os @atom:sy @atom:*
-    @dihedral:X-os-p2-X @atom:* @atom:os @atom:p2 @atom:*
-    @dihedral:X-os-p2-X @atom:* @atom:os @atom:p2 @atom:*
-    @dihedral:X-os-pe-X @atom:* @atom:os @atom:pe @atom:*
-    @dihedral:X-os-pe-X @atom:* @atom:os @atom:pe @atom:*
-    @dihedral:X-os-pf-X @atom:* @atom:os @atom:pf @atom:*
-    @dihedral:X-os-pf-X @atom:* @atom:os @atom:pf @atom:*
-    @dihedral:X-os-p3-X @atom:* @atom:os @atom:p3 @atom:*
-    @dihedral:X-os-p4-X @atom:* @atom:os @atom:p4 @atom:*
-    @dihedral:X-os-px-X @atom:* @atom:os @atom:px @atom:*
-    @dihedral:X-os-p5-X @atom:* @atom:os @atom:p5 @atom:*
-    @dihedral:X-os-py-X @atom:* @atom:os @atom:py @atom:*
-    @dihedral:X-p2-p2-X @atom:* @atom:p2 @atom:p2 @atom:*
-    @dihedral:X-p2-pe-X @atom:* @atom:p2 @atom:pe @atom:*
-    @dihedral:X-p2-pf-X @atom:* @atom:p2 @atom:pf @atom:*
-    @dihedral:X-p2-pc-X @atom:* @atom:p2 @atom:pc @atom:*
-    @dihedral:X-p2-pd-X @atom:* @atom:p2 @atom:pd @atom:*
-    @dihedral:X-pe-pe-X @atom:* @atom:pe @atom:pe @atom:*
-    @dihedral:X-pf-pf-X @atom:* @atom:pf @atom:pf @atom:*
-    @dihedral:X-pc-pc-X @atom:* @atom:pc @atom:pc @atom:*
-    @dihedral:X-pd-pd-X @atom:* @atom:pd @atom:pd @atom:*
-    @dihedral:X-pc-pd-X @atom:* @atom:pc @atom:pd @atom:*
-    @dihedral:X-p2-p3-X @atom:* @atom:p2 @atom:p3 @atom:*
-    @dihedral:X-pe-p3-X @atom:* @atom:pe @atom:p3 @atom:*
-    @dihedral:X-pf-p3-X @atom:* @atom:pf @atom:p3 @atom:*
-    @dihedral:X-p2-p4-X @atom:* @atom:p2 @atom:p4 @atom:*
-    @dihedral:X-pe-px-X @atom:* @atom:pe @atom:px @atom:*
-    @dihedral:X-pf-px-X @atom:* @atom:pf @atom:px @atom:*
-    @dihedral:X-p2-p5-X @atom:* @atom:p2 @atom:p5 @atom:*
-    @dihedral:X-pe-py-X @atom:* @atom:pe @atom:py @atom:*
-    @dihedral:X-pf-py-X @atom:* @atom:pf @atom:py @atom:*
-    @dihedral:X-p2-sh-X @atom:* @atom:p2 @atom:sh @atom:*
-    @dihedral:X-pe-sh-X @atom:* @atom:pe @atom:sh @atom:*
-    @dihedral:X-pf-sh-X @atom:* @atom:pf @atom:sh @atom:*
-    @dihedral:X-p2-ss-X @atom:* @atom:p2 @atom:ss @atom:*
-    @dihedral:X-pe-ss-X @atom:* @atom:pe @atom:ss @atom:*
-    @dihedral:X-pf-ss-X @atom:* @atom:pf @atom:ss @atom:*
-    @dihedral:X-p2-s4-X @atom:* @atom:p2 @atom:s4 @atom:*
-    @dihedral:X-pe-sx-X @atom:* @atom:pe @atom:sx @atom:*
-    @dihedral:X-pf-sx-X @atom:* @atom:pf @atom:sx @atom:*
-    @dihedral:X-p2-s6-X @atom:* @atom:p2 @atom:s6 @atom:*
-    @dihedral:X-pe-sy-X @atom:* @atom:pe @atom:sy @atom:*
-    @dihedral:X-pf-sy-X @atom:* @atom:pf @atom:sy @atom:*
-    @dihedral:X-p3-p3-X @atom:* @atom:p3 @atom:p3 @atom:*
-    @dihedral:X-p3-p4-X @atom:* @atom:p3 @atom:p4 @atom:*
-    @dihedral:X-p3-px-X @atom:* @atom:p3 @atom:px @atom:*
-    @dihedral:X-p3-p5-X @atom:* @atom:p3 @atom:p5 @atom:*
-    @dihedral:X-p3-py-X @atom:* @atom:p3 @atom:py @atom:*
-    @dihedral:X-p3-sh-X @atom:* @atom:p3 @atom:sh @atom:*
-    @dihedral:X-p3-ss-X @atom:* @atom:p3 @atom:ss @atom:*
-    @dihedral:X-p3-s4-X @atom:* @atom:p3 @atom:s4 @atom:*
-    @dihedral:X-p3-sx-X @atom:* @atom:p3 @atom:sx @atom:*
-    @dihedral:X-p3-s6-X @atom:* @atom:p3 @atom:s6 @atom:*
-    @dihedral:X-p3-sy-X @atom:* @atom:p3 @atom:sy @atom:*
-    @dihedral:X-p4-p4-X @atom:* @atom:p4 @atom:p4 @atom:*
-    @dihedral:X-px-px-X @atom:* @atom:px @atom:px @atom:*
-    @dihedral:X-p4-p5-X @atom:* @atom:p4 @atom:p5 @atom:*
-    @dihedral:X-px-py-X @atom:* @atom:px @atom:py @atom:*
-    @dihedral:X-p4-s4-X @atom:* @atom:p4 @atom:s4 @atom:*
-    @dihedral:X-px-sx-X @atom:* @atom:px @atom:sx @atom:*
-    @dihedral:X-p4-s6-X @atom:* @atom:p4 @atom:s6 @atom:*
-    @dihedral:X-px-sy-X @atom:* @atom:px @atom:sy @atom:*
-    @dihedral:X-p4-sh-X @atom:* @atom:p4 @atom:sh @atom:*
-    @dihedral:X-px-sh-X @atom:* @atom:px @atom:sh @atom:*
-    @dihedral:X-p4-ss-X @atom:* @atom:p4 @atom:ss @atom:*
-    @dihedral:X-px-ss-X @atom:* @atom:px @atom:ss @atom:*
-    @dihedral:X-p5-p5-X @atom:* @atom:p5 @atom:p5 @atom:*
-    @dihedral:X-py-py-X @atom:* @atom:py @atom:py @atom:*
-    @dihedral:X-p5-sh-X @atom:* @atom:p5 @atom:sh @atom:*
-    @dihedral:X-py-sh-X @atom:* @atom:py @atom:sh @atom:*
-    @dihedral:X-p5-ss-X @atom:* @atom:p5 @atom:ss @atom:*
-    @dihedral:X-py-ss-X @atom:* @atom:py @atom:ss @atom:*
-    @dihedral:X-p5-s4-X @atom:* @atom:p5 @atom:s4 @atom:*
-    @dihedral:X-py-sx-X @atom:* @atom:py @atom:sx @atom:*
-    @dihedral:X-p5-s6-X @atom:* @atom:p5 @atom:s6 @atom:*
-    @dihedral:X-py-sy-X @atom:* @atom:py @atom:sy @atom:*
-    @dihedral:X-sh-sh-X @atom:* @atom:sh @atom:sh @atom:*
-    @dihedral:X-sh-ss-X @atom:* @atom:sh @atom:ss @atom:*
-    @dihedral:X-sh-s4-X @atom:* @atom:sh @atom:s4 @atom:*
-    @dihedral:X-sh-sx-X @atom:* @atom:sh @atom:sx @atom:*
-    @dihedral:X-sh-s6-X @atom:* @atom:sh @atom:s6 @atom:*
-    @dihedral:X-sh-sy-X @atom:* @atom:sh @atom:sy @atom:*
-    @dihedral:X-ss-ss-X @atom:* @atom:ss @atom:ss @atom:*
-    @dihedral:X-ss-s4-X @atom:* @atom:ss @atom:s4 @atom:*
-    @dihedral:X-ss-sx-X @atom:* @atom:ss @atom:sx @atom:*
-    @dihedral:X-ss-s6-X @atom:* @atom:ss @atom:s6 @atom:*
-    @dihedral:X-ss-sy-X @atom:* @atom:ss @atom:sy @atom:*
-    @dihedral:X-s4-s4-X @atom:* @atom:s4 @atom:s4 @atom:*
-    @dihedral:X-sx-sx-X @atom:* @atom:sx @atom:sx @atom:*
-    @dihedral:X-s4-s6-X @atom:* @atom:s4 @atom:s6 @atom:*
-    @dihedral:X-sx-sy-X @atom:* @atom:sx @atom:sy @atom:*
-    @dihedral:X-s6-s6-X @atom:* @atom:s6 @atom:s6 @atom:*
-    @dihedral:X-sy-sy-X @atom:* @atom:sy @atom:sy @atom:*
-    @dihedral:X-cf-pe-X @atom:* @atom:cf @atom:pe @atom:*
-    @dihedral:X-nd-os-X @atom:* @atom:nd @atom:os @atom:*
-    @dihedral:X-nd-ss-X @atom:* @atom:nd @atom:ss @atom:*
-    @dihedral:X-nf-pe-X @atom:* @atom:nf @atom:pe @atom:*
-    @dihedral:c3-c-sh-hs @atom:c3 @atom:c @atom:sh @atom:hs
-    @dihedral:c3-c-sh-hs @atom:c3 @atom:c @atom:sh @atom:hs
-    @dihedral:c2-c2-ss-c3 @atom:c2 @atom:c2 @atom:ss @atom:c3
-    @dihedral:c2-c2-ss-c3 @atom:c2 @atom:c2 @atom:ss @atom:c3
-    @dihedral:c2-c2-n-c @atom:c2 @atom:c2 @atom:n @atom:c
-    @dihedral:c2-c2-n-c @atom:c2 @atom:c2 @atom:n @atom:c
-    @dihedral:c-n-p2-c2 @atom:c @atom:n @atom:p2 @atom:c2
-    @dihedral:c-n-p2-c2 @atom:c @atom:n @atom:p2 @atom:c2
-    @dihedral:n-c3-c-n @atom:n @atom:c3 @atom:c @atom:n
-    @dihedral:n-c3-c-n @atom:n @atom:c3 @atom:c @atom:n
-    @dihedral:c-n-c3-c @atom:c @atom:n @atom:c3 @atom:c
-    @dihedral:c-n-c3-c @atom:c @atom:n @atom:c3 @atom:c
-    @dihedral:c3-c3-n-c @atom:c3 @atom:c3 @atom:n @atom:c
-    @dihedral:c3-c3-n-c @atom:c3 @atom:c3 @atom:n @atom:c
-    @dihedral:c3-c3-n-c @atom:c3 @atom:c3 @atom:n @atom:c
-    @dihedral:c3-c3-c-n @atom:c3 @atom:c3 @atom:c @atom:n
-    @dihedral:c3-c3-c-n @atom:c3 @atom:c3 @atom:c @atom:n
-    @dihedral:c2-ne-p5-o @atom:c2 @atom:ne @atom:p5 @atom:o
-    @dihedral:c2-ne-p5-o @atom:c2 @atom:ne @atom:p5 @atom:o
-    @dihedral:c2-nf-p5-o @atom:c2 @atom:nf @atom:p5 @atom:o
-    @dihedral:c2-nf-p5-o @atom:c2 @atom:nf @atom:p5 @atom:o
-    @dihedral:ce-ne-p5-o @atom:ce @atom:ne @atom:p5 @atom:o
-    @dihedral:ce-ne-p5-o @atom:ce @atom:ne @atom:p5 @atom:o
-    @dihedral:ce-nf-p5-o @atom:ce @atom:nf @atom:p5 @atom:o
-    @dihedral:ce-nf-p5-o @atom:ce @atom:nf @atom:p5 @atom:o
-    @dihedral:cf-ne-p5-o @atom:cf @atom:ne @atom:p5 @atom:o
-    @dihedral:cf-ne-p5-o @atom:cf @atom:ne @atom:p5 @atom:o
-    @dihedral:cf-nf-p5-o @atom:cf @atom:nf @atom:p5 @atom:o
-    @dihedral:cf-nf-p5-o @atom:cf @atom:nf @atom:p5 @atom:o
-    @dihedral:hn-n-c-o @atom:hn @atom:n @atom:c @atom:o
-    @dihedral:hn-n-c-o @atom:hn @atom:n @atom:c @atom:o
-    @dihedral:c3-ss-ss-c3 @atom:c3 @atom:ss @atom:ss @atom:c3
-    @dihedral:c3-ss-ss-c3 @atom:c3 @atom:ss @atom:ss @atom:c3
-    @dihedral:c3-n3-nh-ca @atom:c3 @atom:n3 @atom:nh @atom:ca
-    @dihedral:c3-n3-nh-ca @atom:c3 @atom:n3 @atom:nh @atom:ca
-    @dihedral:c3-n3-p5-o @atom:c3 @atom:n3 @atom:p5 @atom:o
-    @dihedral:c3-n3-p5-o @atom:c3 @atom:n3 @atom:p5 @atom:o
-    @dihedral:ca-nh-oh-ho @atom:ca @atom:nh @atom:oh @atom:ho
-    @dihedral:ca-nh-oh-ho @atom:ca @atom:nh @atom:oh @atom:ho
-    @dihedral:oh-p5-os-c3 @atom:oh @atom:p5 @atom:os @atom:c3
-    @dihedral:oh-p5-os-c3 @atom:oh @atom:p5 @atom:os @atom:c3
-    @dihedral:os-p5-os-c3 @atom:os @atom:p5 @atom:os @atom:c3
-    @dihedral:os-p5-os-c3 @atom:os @atom:p5 @atom:os @atom:c3
-    @dihedral:h1-c3-c-o @atom:h1 @atom:c3 @atom:c @atom:o
-    @dihedral:h1-c3-c-o @atom:h1 @atom:c3 @atom:c @atom:o
-    @dihedral:hc-c3-c-o @atom:hc @atom:c3 @atom:c @atom:o
-    @dihedral:hc-c3-c-o @atom:hc @atom:c3 @atom:c @atom:o
-    @dihedral:hc-c3-c3-hc @atom:hc @atom:c3 @atom:c3 @atom:hc
-    @dihedral:hc-c3-c3-c3 @atom:hc @atom:c3 @atom:c3 @atom:c3
-    @dihedral:hc-c3-c2-c2 @atom:hc @atom:c3 @atom:c2 @atom:c2
-    @dihedral:hc-c3-c2-c2 @atom:hc @atom:c3 @atom:c2 @atom:c2
-    @dihedral:ho-oh-c3-c3 @atom:ho @atom:oh @atom:c3 @atom:c3
-    @dihedral:ho-oh-c3-c3 @atom:ho @atom:oh @atom:c3 @atom:c3
-    @dihedral:ho-oh-c-o @atom:ho @atom:oh @atom:c @atom:o
-    @dihedral:ho-oh-c-o @atom:ho @atom:oh @atom:c @atom:o
-    @dihedral:c2-c2-c-o @atom:c2 @atom:c2 @atom:c @atom:o
-    @dihedral:c2-c2-c-o @atom:c2 @atom:c2 @atom:c @atom:o
-    @dihedral:c3-c2-c2-c3 @atom:c3 @atom:c2 @atom:c2 @atom:c3
-    @dihedral:c3-c2-c2-c3 @atom:c3 @atom:c2 @atom:c2 @atom:c3
-    @dihedral:c3-c3-c3-c3 @atom:c3 @atom:c3 @atom:c3 @atom:c3
-    @dihedral:c3-c3-c3-c3 @atom:c3 @atom:c3 @atom:c3 @atom:c3
-    @dihedral:c3-c3-c3-c3 @atom:c3 @atom:c3 @atom:c3 @atom:c3
-    @dihedral:c3-c3-n3-c3 @atom:c3 @atom:c3 @atom:n3 @atom:c3
-    @dihedral:c3-c3-n3-c3 @atom:c3 @atom:c3 @atom:n3 @atom:c3
-    @dihedral:c3-c3-os-c3 @atom:c3 @atom:c3 @atom:os @atom:c3
-    @dihedral:c3-c3-os-c3 @atom:c3 @atom:c3 @atom:os @atom:c3
-    @dihedral:c3-c3-os-c @atom:c3 @atom:c3 @atom:os @atom:c
-    @dihedral:c3-c3-os-c @atom:c3 @atom:c3 @atom:os @atom:c
-    @dihedral:c3-os-c3-os @atom:c3 @atom:os @atom:c3 @atom:os
-    @dihedral:c3-os-c3-os @atom:c3 @atom:os @atom:c3 @atom:os
-    @dihedral:c3-os-c3-os @atom:c3 @atom:os @atom:c3 @atom:os
-    @dihedral:c3-os-c3-na @atom:c3 @atom:os @atom:c3 @atom:na
-    @dihedral:c3-os-c3-na @atom:c3 @atom:os @atom:c3 @atom:na
-    @dihedral:o-c-os-c3 @atom:o @atom:c @atom:os @atom:c3
-    @dihedral:o-c-os-c3 @atom:o @atom:c @atom:os @atom:c3
-    @dihedral:os-c3-na-c2 @atom:os @atom:c3 @atom:na @atom:c2
-    @dihedral:os-c3-na-c2 @atom:os @atom:c3 @atom:na @atom:c2
-    @dihedral:os-c3-c3-os @atom:os @atom:c3 @atom:c3 @atom:os
-    @dihedral:os-c3-c3-os @atom:os @atom:c3 @atom:c3 @atom:os
-    @dihedral:os-c3-c3-oh @atom:os @atom:c3 @atom:c3 @atom:oh
-    @dihedral:os-c3-c3-oh @atom:os @atom:c3 @atom:c3 @atom:oh
-    @dihedral:oh-c3-c3-oh @atom:oh @atom:c3 @atom:c3 @atom:oh
-    @dihedral:oh-c3-c3-oh @atom:oh @atom:c3 @atom:c3 @atom:oh
-    @dihedral:f-c3-c3-f @atom:f @atom:c3 @atom:c3 @atom:f
-    @dihedral:f-c3-c3-f @atom:f @atom:c3 @atom:c3 @atom:f
-    @dihedral:cl-c3-c3-cl @atom:cl @atom:c3 @atom:c3 @atom:cl
-    @dihedral:cl-c3-c3-cl @atom:cl @atom:c3 @atom:c3 @atom:cl
-    @dihedral:br-c3-c3-br @atom:br @atom:c3 @atom:c3 @atom:br
-    @dihedral:br-c3-c3-br @atom:br @atom:c3 @atom:c3 @atom:br
-    @dihedral:h1-c3-c3-os @atom:h1 @atom:c3 @atom:c3 @atom:os
-    @dihedral:h1-c3-c3-os @atom:h1 @atom:c3 @atom:c3 @atom:os
-    @dihedral:h1-c3-c3-oh @atom:h1 @atom:c3 @atom:c3 @atom:oh
-    @dihedral:h1-c3-c3-oh @atom:h1 @atom:c3 @atom:c3 @atom:oh
-    @dihedral:h1-c3-c3-f @atom:h1 @atom:c3 @atom:c3 @atom:f
-    @dihedral:h1-c3-c3-f @atom:h1 @atom:c3 @atom:c3 @atom:f
-    @dihedral:h1-c3-c3-cl @atom:h1 @atom:c3 @atom:c3 @atom:cl
-    @dihedral:h1-c3-c3-cl @atom:h1 @atom:c3 @atom:c3 @atom:cl
-    @dihedral:h1-c3-c3-br @atom:h1 @atom:c3 @atom:c3 @atom:br
-    @dihedral:h1-c3-c3-br @atom:h1 @atom:c3 @atom:c3 @atom:br
-    @dihedral:hc-c3-c3-os @atom:hc @atom:c3 @atom:c3 @atom:os
-    @dihedral:hc-c3-c3-os @atom:hc @atom:c3 @atom:c3 @atom:os
-    @dihedral:hc-c3-c3-oh @atom:hc @atom:c3 @atom:c3 @atom:oh
-    @dihedral:hc-c3-c3-oh @atom:hc @atom:c3 @atom:c3 @atom:oh
-    @dihedral:hc-c3-c3-f @atom:hc @atom:c3 @atom:c3 @atom:f
-    @dihedral:hc-c3-c3-f @atom:hc @atom:c3 @atom:c3 @atom:f
-    @dihedral:hc-c3-c3-cl @atom:hc @atom:c3 @atom:c3 @atom:cl
-    @dihedral:hc-c3-c3-cl @atom:hc @atom:c3 @atom:c3 @atom:cl
-    @dihedral:hc-c3-c3-br @atom:hc @atom:c3 @atom:c3 @atom:br
-    @dihedral:hc-c3-c3-br @atom:hc @atom:c3 @atom:c3 @atom:br
-  } # (end of Dihedrals By Type)
-
-  write_once("In Settings") {
-    improper_coeff @improper:c-X-X-o cvff 10.5 -1 2   # JCC,7,(1986),230
-    improper_coeff @improper:c-X-o-o cvff 1.1 -1 2   # JCC,7,(1986),230
-    improper_coeff @improper:ca-X-X-ha cvff 1.1 -1 2   # bsd.on C6H6 nmodes
-    improper_coeff @improper:n-X-X-hn cvff 1.1 -1 2   # JCC,7,(1986),230
-    improper_coeff @improper:n2-X-X-hn cvff 1.1 -1 2   # JCC,7,(1986),230
-    improper_coeff @improper:na-X-X-hn cvff 1.1 -1 2   # JCC,7,(1986),230
-    improper_coeff @improper:n-X-c3-c3 cvff 1.1 -1 2   # JCC,7,(1986),230
-    improper_coeff @improper:ca-X-n2-n2 cvff 10.5 -1 2   # JCC,7,(1986),230
-    improper_coeff @improper:c2-c-c2-c3 cvff 1.1 -1 2   # dac guess, 9/94
-    improper_coeff @improper:ca-c-ca-c3 cvff 1.1 -1 2   # dac guess, 9/94
-    improper_coeff @improper:n-c-c3-hn cvff 1.1 -1 2   # Junmei et al.1999
-    improper_coeff @improper:n-c-c3-o cvff 1.1 -1 2   # Junmei et al.1999
-    improper_coeff @improper:na-c2-c2-c3 cvff 1.1 -1 2   # 
-    improper_coeff @improper:c2-c2-c-c3 cvff 1.1 -1 2   # 
-    improper_coeff @improper:c2-c2-c3-hc cvff 1.1 -1 2   # Junmei et al.1999
-    improper_coeff @improper:ca-c2-c3-hc cvff 1.1 -1 2   # Junmei et al.1999
-    improper_coeff @improper:c-c2-hc-o cvff 1.1 -1 2   # Junmei et al.1999
-    improper_coeff @improper:c-c3-o-oh cvff 1.1 -1 2   # 
-    improper_coeff @improper:c2-c3-c2-n2 cvff 1.1 -1 2   # 
-    improper_coeff @improper:c2-c3-c2-na cvff 1.1 -1 2   # 
-    improper_coeff @improper:ca-c3-ca-n2 cvff 1.1 -1 2   # 
-    improper_coeff @improper:ca-c3-ca-na cvff 1.1 -1 2   # 
-    improper_coeff @improper:ca-ca-ca-c2 cvff 1.1 -1 2   # 
-    improper_coeff @improper:ca-ca-ca-c3 cvff 1.1 -1 2   # 
-    improper_coeff @improper:ca-ca-ca-f cvff 1.1 -1 2   # Junmei et al.1999
-    improper_coeff @improper:ca-ca-ca-cl cvff 1.1 -1 2   # Junmei et al.1999
-    improper_coeff @improper:ca-ca-ca-br cvff 1.1 -1 2   # Junmei et al.1999
-    improper_coeff @improper:ca-ca-ca-i cvff 1.1 -1 2   # Junmei et al.1999
-    improper_coeff @improper:c-ca-ca-oh cvff 1.1 -1 2   # (not used in tyr!)
-    improper_coeff @improper:na-ca-ca-c3 cvff 1.1 -1 2   # 
-    improper_coeff @improper:ca-ca-c-c3 cvff 1.1 -1 2   # 
-    improper_coeff @improper:c-ca-hc-o cvff 1.1 -1 2   # Junmei et al.1999
-    improper_coeff @improper:ca-ca-n2-n2 cvff 1.1 -1 2   # dac, 10/94
-    improper_coeff @improper:c-hc-o-oh cvff 1.1 -1 2   # Junmei et al.1999
-    improper_coeff @improper:c-hc-o-os cvff 1.1 -1 2   # 
-    improper_coeff @improper:ca-n2-c2-n2 cvff 1.1 -1 2   # dac guess, 9/94
-    improper_coeff @improper:ca-n2-ca-n2 cvff 1.1 -1 2   # dac guess, 9/94
-    improper_coeff @improper:ca-na-n2-n2 cvff 1.1 -1 2   # dac, 10/94
-  } # (end of improper_coeffs)
-
-  write_once("Data Impropers By Type") {
-    @improper:c-X-X-o @atom:c @atom:* @atom:* @atom:o
-    @improper:c-X-o-o @atom:c @atom:* @atom:o @atom:o
-    @improper:ca-X-X-ha @atom:ca @atom:* @atom:* @atom:ha
-    @improper:n-X-X-hn @atom:n @atom:* @atom:* @atom:hn
-    @improper:n2-X-X-hn @atom:n2 @atom:* @atom:* @atom:hn
-    @improper:na-X-X-hn @atom:na @atom:* @atom:* @atom:hn
-    @improper:n-X-c3-c3 @atom:n @atom:* @atom:c3 @atom:c3
-    @improper:ca-X-n2-n2 @atom:ca @atom:* @atom:n2 @atom:n2
-    @improper:c2-c-c2-c3 @atom:c2 @atom:c @atom:c2 @atom:c3
-    @improper:ca-c-ca-c3 @atom:ca @atom:c @atom:ca @atom:c3
-    @improper:n-c-c3-hn @atom:n @atom:c @atom:c3 @atom:hn
-    @improper:n-c-c3-o @atom:n @atom:c @atom:c3 @atom:o
-    @improper:na-c2-c2-c3 @atom:na @atom:c2 @atom:c2 @atom:c3
-    @improper:c2-c2-c-c3 @atom:c2 @atom:c2 @atom:c @atom:c3
-    @improper:c2-c2-c3-hc @atom:c2 @atom:c2 @atom:c3 @atom:hc
-    @improper:ca-c2-c3-hc @atom:ca @atom:c2 @atom:c3 @atom:hc
-    @improper:c-c2-hc-o @atom:c @atom:c2 @atom:hc @atom:o
-    @improper:c-c3-o-oh @atom:c @atom:c3 @atom:o @atom:oh
-    @improper:c2-c3-c2-n2 @atom:c2 @atom:c3 @atom:c2 @atom:n2
-    @improper:c2-c3-c2-na @atom:c2 @atom:c3 @atom:c2 @atom:na
-    @improper:ca-c3-ca-n2 @atom:ca @atom:c3 @atom:ca @atom:n2
-    @improper:ca-c3-ca-na @atom:ca @atom:c3 @atom:ca @atom:na
-    @improper:ca-ca-ca-c2 @atom:ca @atom:ca @atom:ca @atom:c2
-    @improper:ca-ca-ca-c3 @atom:ca @atom:ca @atom:ca @atom:c3
-    @improper:ca-ca-ca-f @atom:ca @atom:ca @atom:ca @atom:f
-    @improper:ca-ca-ca-cl @atom:ca @atom:ca @atom:ca @atom:cl
-    @improper:ca-ca-ca-br @atom:ca @atom:ca @atom:ca @atom:br
-    @improper:ca-ca-ca-i @atom:ca @atom:ca @atom:ca @atom:i
-    @improper:c-ca-ca-oh @atom:c @atom:ca @atom:ca @atom:oh
-    @improper:na-ca-ca-c3 @atom:na @atom:ca @atom:ca @atom:c3
-    @improper:ca-ca-c-c3 @atom:ca @atom:ca @atom:c @atom:c3
-    @improper:c-ca-hc-o @atom:c @atom:ca @atom:hc @atom:o
-    @improper:ca-ca-n2-n2 @atom:ca @atom:ca @atom:n2 @atom:n2
-    @improper:c-hc-o-oh @atom:c @atom:hc @atom:o @atom:oh
-    @improper:c-hc-o-os @atom:c @atom:hc @atom:o @atom:os
-    @improper:ca-n2-c2-n2 @atom:ca @atom:n2 @atom:c2 @atom:n2
-    @improper:ca-n2-ca-n2 @atom:ca @atom:n2 @atom:ca @atom:n2
-    @improper:ca-na-n2-n2 @atom:ca @atom:na @atom:n2 @atom:n2
-  } # (end of Impropers By Type)
-
-
-  write_once("In Init") {
-    # Default styles and settings for AMBER based force-fields:
-    units           real
-    atom_style      full
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid fourier
-    improper_style  hybrid cvff
-    pair_style      hybrid lj/charmm/coul/long 9.0 10.0 10.0
-    kspace_style    pppm 0.0001
-
-    # NOTE: If you do not want to use long-range coulombic forces,
-    #       comment out the two lines above and uncomment this line:
-    # pair_style      hybrid lj/charmm/coul/charmm 9.0 10.0
-
-    pair_modify     mix arithmetic
-    special_bonds   amber
-  }
-
-}
-
-
diff --git a/tools/moltemplate/common/graphene.lt b/tools/moltemplate/common/graphene.lt
deleted file mode 100644
index 4a17862fc3..0000000000
--- a/tools/moltemplate/common/graphene.lt
+++ /dev/null
@@ -1,106 +0,0 @@
-# This file contains a unit cell for building graphene and nanotubes
-#
-#
-#  The 2AtomCellAlignX "molecule" defined below is a minimal unit cell for any
-# hexagonal tesselation in 2-dimensions.  (See "graphene_unit_cell.jpg")
-# Surfaces constructed with this unit cell can be flat or curved into tubes.
-# The distance between nearest-neighbor carbon atoms (ie the length of a 
-# carbon-carbon bond) is equal to "d" which I set to 1.420 Angstroms.
-#
-#    d = length of each hexagon's side = 1.42 Angstroms
-#    L = length of each hexagon = 2*d  = 2.84 Angstroms
-#    W = width of each hexagon = 2*d*sqrt(3)/2 = 2.4595121467478056 Angstroms
-#
-# Consequently, the Lattice-cell vectors for singe-layer graphene are:
-#   (2.4595121467478,    0,     0)      (aligned with X axis)
-#   (1.2297560733739,  2.13,    0)      (2.13 = 1.5*d)
-# So, to build a sheet of graphite, you could use:
-#   sheet = new Graphene/2AtomCellAlignX [10].move(2.4595121467478,0,0)
-#                                        [10].move(1.2297560733739,2.13,0)
-
-
-
-
-Graphene {
-
-  2AtomCellAlignX
-  {
-    # atomID   molID     atomType charge       x               y       z
-    write("Data Atoms") {
-      $atom:C1  $mol:...  @atom:../C   0.0  -0.61487803668695 -0.355  0.0
-      $atom:C2  $mol:...  @atom:../C   0.0   0.61487803668695  0.355  0.0
-    }
-  }
-
-  # Now define properties of the Carbon graphene atom
-
-  write_once("In Init") {
-    pair_style hybrid  lj/charmm/coul/charmm  9.0 10.0
-  }
-
-  write_once("Data Masses") {
-    @atom:C  12.0
-  }
-
-  write_once("In Settings") {
-    #              i       j                              epsilon     sigma 
-    pair_coeff  @atom:C @atom:C  lj/charmm/coul/charmm   0.068443     3.407
-
-    # These Lennard-Jones parameters come from
-    #  R. Saito, R. Matsuo, T. Kimura, G. Dresselhaus, M.S. Dresselhaus,
-    #  Chem Phys Lett, 348:187 (2001)
-
-    # Define a group consisting of only carbon atoms in graphene molecules
-    group Cgraphene type @atom:C
-  }
-
-  # Notice that the two atoms in the unit-cell above lie in the XY plane.
-  # (Their z-coordinate is zero).  It's also useful to have a version of 
-  # this object which lies in the XZ plan.  So we define this below:
-
-  2AtomCellAlignXZ = 2AtomCellAlignX.rot(90,1,0,0)
-
-} # Graphene
-
-
-
-
-
-
-
-
-
-
-# ------------   Graphite  -----------
-#
-# Note: For graphite: sheets stacked in the Z direction are separated by a
-#       distance of 3.35 Angstroms, and shifted in an alternating +/-Y direction
-#       by a distance of d (1.42 Angstroms).  To add additional graphene layers
-#       you could use:
-#   sheet2 = new Graphene/2AtomCellAlignX [10].move(2.4595121467478,0,0)
-#                                         [10].move(1.2297560733739,2.13,0)
-#   sheet2[*][*].move(0,  1.42, 3.35)
-#   sheet3 = new Graphene/2AtomCellAlignX [10].move(2.4595121467478,0,0)
-#                                         [10].move(1.2297560733739,2.13,0)
-#   sheet3[*][*].move(0, -1.42, 6.70)
-#   etc...
-#       However, to build a thick sheet of graphite, it would 
-#       be more efficient to use a 4-atom unit cell:
-#
-#Graphene {
-#  GraphiteCell {
-#    # atomID   molID     atomType charge       x               y       z
-#    write("Data Atoms") {
-#      $atom:C1  $mol:...  @atom:../C   0.0  -0.61487803668695 -0.355  0.0
-#      $atom:C2  $mol:...  @atom:../C   0.0   0.61487803668695  0.355  0.0
-#      $atom:C3  $mol:...  @atom:../C   0.0  -0.61487803668695  1.065  3.35
-#      $atom:C4  $mol:...  @atom:../C   0.0   0.61487803668695  1.775  3.35
-#    }
-#  } # GraphiteCell
-#}
-#
-# Then you could create a thick sheet of graphite this way:
-#
-#   graphite = new Graphene/GraphiteCell [10].move(2.4595121467478,0,0)
-#                                        [10].move(1.2297560733739,2.13,0)
-#                                        [5].move(0,0,6.70)
diff --git a/tools/moltemplate/common/images/graphene_unit_cell.jpg b/tools/moltemplate/common/images/graphene_unit_cell.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/common/oplsaa/AUTHOR.TXT b/tools/moltemplate/common/oplsaa/AUTHOR.TXT
deleted file mode 100644
index d5e469af37..0000000000
--- a/tools/moltemplate/common/oplsaa/AUTHOR.TXT
+++ /dev/null
@@ -1,3 +0,0 @@
-
-OPLSAA force-field conversion tools provided by Jason Lambert.
-
diff --git a/tools/moltemplate/common/oplsaa/README.TXT b/tools/moltemplate/common/oplsaa/README.TXT
deleted file mode 100644
index e90ca955b4..0000000000
--- a/tools/moltemplate/common/oplsaa/README.TXT
+++ /dev/null
@@ -1,118 +0,0 @@
-Unfortunately, moltemplate does not come with a file containing OPLSAA 
-paramters which is ready to use.  You must build it yourself.
-This directory has tools and instructions to explain how to do this.
-
------------------------------
-
-When you want to run a new simulation, you must download the full 
-"oplsaa.prm" force-field file (from the TINKER web site) and manually 
-delete all the atom types which you do not need.  (See below.)
-Then you must use the "oplsaa_moltemplate.py" script to create 
-"oplsaa.lt" file which moltemplate.sh needs.  Then you must run moltemplate.sh.
-You must do this for each new simulation you plan to run which uses OPLSAA.
-
----- Details: ----
-
-   Download the original "oplsaa.prm" file here:
-http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-   or here:
-http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm
-
-and save this file as "oplsaa_subset.prm".  Then you must EDIT THIS FILE
-so that it only contains atom types you plan to have in your simulation
-(see below).  Finally, you must run the opls_moltemplate.py script this way:
-
-
-python oplsaa_moltemplate.py  oplsaa_subset.prm
-
-
-This will create a file named "oplsaa.lt"
-Look over the newly created "oplsaa.lt" file.
-Then, if necessary, move this file to wherever you plan to run moltemplate.
-
-There is a directory containing an example how to use this code located here:
-examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/moltemplate_files/oplsaa_lt_generator/README.TXT
-
------ DETAILS: Editing the "oplsaa_subset.prm" file -------
-
-Again, before you run "oplsaa_moltemplate.py", you must edit the "oplsaa.prm"
-file (or "oplsaa_subset.prm file) and eliminate atom types which do not 
-correspond to any of the atoms in your simulation.  This means you must
-look for lines near the beginning of this file which begin with the word "atom"
-and refer to atom types which appear in the simulation you plan to run.  All
-other lines (beginning with the word "atom") must be deleted or commented out.
-(Leave the rest of the file alone.)
-
-For example:
-If you were working with ethylene and benzene you would delete every line
-beginning with the word "atom", except for these four lines:
-
-# for ethylene:
-atom         88   47    CM    "Alkene H2-C="                 6    12.011    3
-atom         89   46    HC    "Alkene H-C="                  1     1.008    1
-# for benzene:
-atom         90   48    CA    "Aromatic C"                   6    12.011    3
-atom         91   49    HA    "Aromatic H-C"                 1     1.008    1
-
-Then you are ready to run oplsaa_moltemplate.py on this file.
-
-(You can try to delete more irrelevant information, but be careful.
- It is not necessary, and it is easy to make mistakes.)
-
-
------ Using the "oplsaa.lt" file -----
-
-Once you have created the "oplsaa.lt" file, you can create files (like 
-ethylene.lt) which define molecules that refer to these atom types.
-Here is an excerpt from "ethyelene.lt":
-
-Ethylene inherits OPLSAA {
-  write('Data Atoms') { 
-    list of atoms goes here ...
-  }
-  write('Data Bond List') { 
-    list of bonds goes here ...
-  }
-}
-
-And then run moltemplate.
-
-
------------  CHARGE: -----------
-
-By default, the OPLSAA force-field assigns atom charge according to atom type.
-When you run moltemplate, it will create a file named "system.in.charges",
-containing commands like:
-
-set type 2 charge -0.42
-set type 3 charge 0.21
-
-(This assumes your main moltemplate file is named "system.lt".  If it was
-named something else, eg "polymer.lt", then the file created by moltemplate
-will be named "polymer.in.charges".)
-
-Include these commands somewhere in your LAMMPS input script 
-(or use the LAMMPS "include" command to load the commands in system.in.charges)
-
-Note that the atom numbers (eg "2", "3") in this file will not match the 
-OPLS atom numbers.  (Check the output_ttree/ttree_assignments.txt file,
-created by moltemplate, to see a table of "@atom" type numbers translated 
-from OPLSAA into LAMMPS.)
-
------------ CREDIT -----------
-
-If you use these tools and you publish a paper using OPLSAA, please also cite 
-the TINKER program.  (Because the original "oplsaa.prm" file which we depend on
-is distributed with TINKER.)  I think these are the relevant citations:
-
-1) Ponder, J. W., & Richards, F. M. (1987). "An efficient newton�like method for molecular mechanics energy minimization of large molecules. Journal of Computational Chemistry", 8(7), 1016-1024.
-
-2) Ponder, J. W, (2004) "TINKER: Software tools for molecular design", http://dasher.wustl.edu/tinker/
-
--------------------------------
-
-Jason Lambert and Andrew Jewett
-April, 2014
-
-Please email bugs to jewett.aij@gmail.com and jlamber9@gmail.com
-
diff --git a/tools/moltemplate/common/oplsaa/oplsaa_moltemplate.py b/tools/moltemplate/common/oplsaa/oplsaa_moltemplate.py
deleted file mode 100755
index 811ae9457b..0000000000
--- a/tools/moltemplate/common/oplsaa/oplsaa_moltemplate.py
+++ /dev/null
@@ -1,392 +0,0 @@
-#! /usr/bin/env python
-#
-# The purpose of this script is to create a moltemplate lt file for the oplsaa.
-# forcefield.  This will assist researchers in building complex simulations using
-# this OPLS-UA and the OPLS-AA forcefields.
-
-__author__="Jason Lambert"
-# (some additional corrections by Miguel Gonzalez and Andrew Jewett)
-__version__="0.16"
-
-import sys
-import os
-from operator import itemgetter
-
-print("""
-
-Warning:
-  Run this program on a SUBSET of the OPLS atoms which are relevant
-  to your problem.  If not, this program (and moltemplate) may crash 
-  your computer and/or generate enormous files that you do not need.
-""")
-#  To do that, first make a copy of the \"oplsaa.prm\" file
-#  (which can be downloaded from the TINKER web site).
-#  The lines in this file beginning with the word \"atoms\" should
-#  define the atoms which you plan to put in your simulation. All other 
-#  lines beginning with the word \"atoms\" should be deleted.
-#  (Leave the other sections of this file alone.)
-#""")
-
-
-
-#input data from file containing opls aa force field parameters.
-try:
-   f=open(sys.argv[1],"r")
-except:
-   print("need to specify file name as an input argument:")
-   print("python oplsaa_moltemplate.py <forcefield file name>")
-   print("or file name is specified incorrectly")
-   sys.exit()
-#output lt file
-g=open("oplsaa.lt","w")
-
-
-
-lines = f.readlines()
-
-
-
-# Ignore/Comment out lines before the "##  Atom Type Definitions  ##" section.
-
-for i in range(0, len(lines)):
-   if (lines[i].find("##  Atom Type Definitions  ##") != -1):
-      break
-   else:
-      lines[i] = '# ' + lines[i]
-
-
-# As of 2014-4-19, there appear to be 906 atom types, but we don't assume this.
-# First try to infer out how many atom types there were in the original 
-# oplsaa.prm file, or at least find an upper bound on the atom-type numbers.
-# (Keep track of the maximum value of the first column in the "atom" section.)
-max_atomType = 0
-for line in lines:
-   # skip over text after a # comment character
-   ic = line.find('#') 
-   if ic != -1:
-      line = (line[:ic]).strip()
-   else:
-      line = line.strip()
-   # now look for lines beginning with the word "atom"
-   tokens = line.split()
-   if ((len(tokens)>2) and 
-       (tokens[0] == "atom") and 
-       (int(tokens[1]) > max_atomType)):
-      max_atomType = int(tokens[1])
-
-
-#temporary storage file
-h=open("temp.txt","w+")
-atom_lookup={} #this dictionary contains all the atom ffid's as a key and the number of atoms with that key
-#atom=[[10000,10000] for i in range(906)]  <- don't assume there are 906 atoms
-atom=[[-10000,-10000] for i in range(0,max_atomType+1)]
-#charge_by_type={} # lookup charge by atom type
-#vdw_by_type={}    # lookup epsilon & sigma paramters by atom type
-charge_by_type=[0.0 for i in range(0,max_atomType+1)]    # lookup charge by atom
-vdw_by_type=[(0.0,0.0) for i in range(0,max_atomType+1)] # lookup epsilon & sigma
-
-
-
-#atom is declared this way so for sorting purposes.  
-#atom contains the following data upon allocation
-#atom[][0]=atom_id( Important for partial charges and non_bonded interactions)
-#atom[][1]=atom_ffid( Important for stretches, bending, torsions and impropers)
-#atom[][2]=atom_mass
-#atom[][3]=partial charge
-#atom[][4]=non_bonding sigma
-#atom[][5]=non_bonding epsilon
-#atom[][6]=atom comment
-bond=[]
-#bond contains the following data
-#bond[0]=atom 1 ffid
-#bond[1]=atom 2 ffid
-#bond[2]=bond spring constant(OPLS-aa compatible)
-#bond[3]=equilibrium bond distance(Angstrom)
-angle=[]
-#angle contains the following data
-#angle[0]=atom 1 ffid
-#angle[1]=atom 2 ffid
-#angle[2]=atom 3 ffid
-#angle[3]=spring constant
-#angle[4]=equilibrium angle (degrees)
-dihedral=[]
-#dihedral contains the following data
-#dihedral[0]=atom 1 ffid
-#dihedral[1]=atom 2 ffid
-#dihedral[2]=atom 3 ffid
-#dihedral[3]=atom 4 ffid
-#dihedral[4]=v1
-#dihedral[5]=v2
-#dihedral[6]=v3
-#dihedral[7]=v4
-improper=[]
-#improper[0]=atom 1 ffid
-#improper[1]=atom 2 ffid(central atom)
-#improper[2]=atom 3 ffid
-#improper[3]=atom 4 ffid
-#improper[4]=spring coefficient
-#improper[5]=equilibrium angle
-
-
-#This section gets all the parameters from the force field file
-for line in lines:
-
-   # skip over text after a # comment character
-   ic = line.find('#') 
-   if ic != -1:
-      line = (line[:ic]).strip()
-   else:
-      line = line.strip()
-
-   if line.find("atom") == 0:
-      line=line.split()
-      atom[int(line[1])-1]=[int(line[1]),int(line[2]),float(line[-2]),
-                            0.0,0.0,0.0," ".join(line[3:-2])]    
-   elif line.find("vdw") == 0:
-      line=line.split()
-      #vdw_temp.append([float(line[1]),float(line[2]),float(line[3])])
-      if (int(line[1]) <= max_atomType):
-         vdw_by_type[int(line[1])] = (float(line[2]),float(line[3]))
-   elif line.find("bond") == 0:
-      line=line.split()
-      bond.append([int(line[1]),int(line[2]),float(line[3]),float(line[4])])
-   elif line.find("angle") == 0:
-      line=line.split()
-      angle.append([int(line[1]),int(line[2]),int(line[3]),
-      float(line[4]),float(line[5])])
-   elif line.find("torsion") == 0:
-      line=line.split()
-      dihedral.append([int(line[1]),int(line[2]),int(line[3]),int(line[4]),
-      float(line[5]),float(line[8]), float(line[11]), 0.0])   	
-   elif line.find("charge") == 0:
-      line=line.split()
-      #charge_temp.append([int(line[1]),float(line[2])])
-      if (int(line[1]) <= max_atomType):
-         charge_by_type[int(line[1])] = float(line[2])
-   elif line.find("imptors") == 0:
-      line=line.split()
-      improper.append([int(line[1]), int(line[2]), 
-      int(line[3]), int(line[4]), float(line[5]), float(line[6])])
-
-if len(atom) > 600:
-   sys.stderr.write("WARNING: The number of atom types in your file exceeds 600\n"
-                    "         (You were supposed to edit out the atoms you don't need.\n"
-                    "          Not doing this may crash your computer.)\n"
-                    "\n"
-                    "         Proceed? (Y/N): ")
-   reply = sys.stdin.readline()
-   if find(reply.strip().lower(), 'y') != 0:
-      exit(0)
-
-#adding the charge and Lennard Jones parameters to
-#to each atom type.
-#----------------------------------------------#
-for i in range(0,len(atom)):
-   atom_type_num = atom[i][0]
-   #q = charge_by_type.get(atomTypeNum)
-   #if q:
-   #   atom[i][3] = q
-   if atom_type_num != -10000:
-      q = charge_by_type[atom_type_num]
-      atom[i][3] = q
-
-for i in range(0,len(atom)):
-   atom_type_num = atom[i][0]
-   #vdw_params = vdw_by_type.get(atomTypeNum)
-   #if vdw_params:
-   #   atom[i][4] = vdw_params[0]
-   #   atom[i][5] = vdw_params[1]
-   if atom_type_num != -10000:
-      vdw_params = vdw_by_type[atom_type_num]
-      atom[i][4] = vdw_params[0]
-      atom[i][5] = vdw_params[1]
-   
-del(charge_by_type)
-del(vdw_by_type)
-
-#----------------------------------------------------------#
-#begin writing content to lt file
-g.write("OPLSAA {\n\n" )
-
-#write out the atom masses
-#----------------------------------------------------------#
-g.write("  write_once(\"Data Masses\"){\n")#checked with gaff
-for i,x in enumerate(atom):
-   if x[0] != -10000:
-     g.write("    @atom:{} {} #{} partial charge={}\n".format(
-     x[0],x[2],x[6],x[3]))
-g.write("  } #(end of atom masses)\n\n")
-#----------------------------------------------------------#
-
-
-#write out the pair coefficients
-#----------------------------------------------------------#
-g.write("  write_once(\"In Settings\"){\n")#checked with gaff
-for i,x in enumerate(atom):
-  if x[0] != -10000:
-   g.write("    pair_coeff @atom:{0} @atom:{0} lj/cut/coul/long {1} {2}\n".format(x[0],x[5],x[4]))
-g.write("  } #(end of pair coeffs)\n\n")
-
-g.write("  write_once(\"In Charges\"){\n")#checked with gaff
-for i,x in enumerate(atom):
-  if x[0] != -10000:
-   g.write("    set type @atom:{0} charge {1}\n".format(x[0],x[3]))
-g.write("  } #(end of atom charges)\n\n")
-
-#-----------------------------------------------------------#
-
-# This part of the code creates a lookup dictionary
-# that allows you to find every type of atom by its 
-# force field id. force field id is the id number
-# relevant to bonds, angles, dihedrals, and impropers.
-# This greatly increases the speed of angle, bond, dihedral
-# and improper assignment.
-#------------------------------------------------------------#
-atom=sorted(atom,key=itemgetter(1))
-atom_ffid=0
-for x in atom:
-	if x[1]==atom_ffid:
-		atom_lookup[x[1]].append(x[0])
-	elif x[1]>atom_ffid:
-	   atom_lookup[x[1]]=[x[0]]
-	   atom_ffid=x[1]
-atom_lookup[0]=["*"]
-#-------------------------------------------------------------#
-
-
-#writing out the bond coefficients and bond parameters#
-#-------------------------------------------------------------#	   
-g.write("  write_once(\"In Settings\") {\n")
-index1=0
-for x in bond:
-  for y in atom_lookup.get(x[0],[]):
-    for z in atom_lookup.get(x[1],[]):
-      #g.write("    bond_coeff @bond:{}-{} harmonic {} {}\n".format(y,z,x[2]/2,x[3]))
-      # Miguel Gonzales corrected this line to:
-      g.write("    bond_coeff @bond:{}-{} harmonic {} {}\n".format(y,z,x[2],x[3]))
-      h.write("    @bond:{0}-{1} @atom:{0} @atom:{1}\n".format(y,z))
-g.write("  } #(end of bond_coeffs)\n\n")
-h.seek(0,0)      
-g.write("  write_once(\"Data Bonds By Type\") {\n")
-for line in h.readlines():
-  g.write(line)
-g.write("  } #(end of bonds by type)\n\n")
-del(bond)
-h.close()
-#-----------------------------------------------------------#
-h=open("temp.txt","w+")
-
-#writing out angle coefficients and angles by type.---------#
-#-----------------------------------------------------------#  
-g.write("  write_once(\"Data Angles By Type\"){\n") 
-for x in angle:
-  for y in atom_lookup.get(x[0],[]):
-    for z in atom_lookup.get(x[1],[]):
-      for u in atom_lookup.get(x[2],[]):
-         #print(y,z,u,x)
-         #h.write("    angle_coeff @angle:{}-{}-{} harmonic {} {}\n".format(y,z,u,x[3]/2.0,x[4]))
-         # Miguel Gonzales corrected this line:
-         h.write("    angle_coeff @angle:{}-{}-{} harmonic {} {}\n".format(y,z,u,x[3],x[4]))
-         g.write("    @angle:{0}-{1}-{2} @atom:{0} @atom:{1} @atom:{2}\n".format(y,z,u))
-
-
-g.write("  } #(end of angles by type)\n\n") 
-h.seek(0,0)
-g.write("  write_once(\"In Settings\" ){\n")
-for line in h.readlines():
-	g.write(line)
-g.write("  } #(end of angle_coeffs)\n\n")                    
-del(angle)           
-h.close()
-#----------------------------------------------------------#
-
-#writing dihedrals by type and dihedral coefficients-------#
-h=h=open("temp.txt","w+")
-g.write("  write_once(\"Data Dihedrals By Type\") {\n")
-#print(atom_lookup)
-for x in dihedral:
-  for y in atom_lookup.get(x[0],[]):
-    for z in atom_lookup.get(x[1],[]):
-      for u in atom_lookup.get(x[2],[]): 
-        for v in atom_lookup.get(x[3],[]):
-          if x[0]!=0 and x[3]!=0:
-            g.write("    @dihedral:{0}-{1}-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(
-            y,z,u,v))
-            h.write("    dihedral_coeff @dihedral:{}-{}-{}-{} opls {} {} {} {}\n".format(
-            y,z,u,v,x[4],x[5],x[6],x[7]))
-          elif x[0]==0 and x[3]!=0:
-            g.write("    @dihedral:0-{1}-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(
-            y,z,u,v))
-            h.write("    dihedral_coeff @dihedral:0-{}-{}-{} opls {} {} {} {}\n".format(
-            z,u,v,x[4],x[5],x[6],x[7]))
-          elif x[0]==0 and x[3]==0:
-            g.write("    @dihedral:0-{1}-{2}-0 @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(
-            y,z,u,v))
-            #h.write("    dihedral_coeff @dihedral:0-{}-{}-0 harmonic {} {} {} {}\n".format(
-            h.write("    dihedral_coeff @dihedral:0-{}-{}-0 opls {} {} {} {}\n".format(
-            z,u,x[4],x[5],x[6],x[7]))       
- 
-del(dihedral)
-g.write("  } #(end of Dihedrals by type)\n\n")               
-h.seek(0,0)   
-g.write("  write_once(\"In Settings\") {\n") 
-for line in h.readlines():
-   g.write(line)
-g.write("  } #(end of dihedral_coeffs)\n\n")
-h.close()
-#-----------------------------------------------------------------------#
-
-#----writing out improper coefficients and impropers by type------------# 
-h=open("temp.txt","w+")
-g.write("  write_once(\"Data Impropers By Type\") {\n")
-for x in improper:
-  for y in atom_lookup.get(x[0],[]):
-    for z in atom_lookup.get(x[1],[]):
-      for u in atom_lookup.get(x[2],[]): 
-        for v in atom_lookup.get(x[3],[]):
-         if x[0]==0 and x[1]==0 and x[3]==0:
-            g.write("    @improper:{2}-0-0-0 @atom:{2} @atom:{0} @atom:{1} @atom:{3}\n".format(
-            y,z,u,v))
-            h.write("    improper_coeff @improper:{2}-0-0-0 harmonic {4} {5} \n".format(
-            y,z,u,v,x[4]/2,0))
-         else:
-            g.write("    @improper:{2}-0-0-{3} @atom:{2} @atom:{0} @atom:{1} @atom:{3}\n".format(
-            y,z,u,v))
-            h.write("    improper_coeff @improper:{2}-0-0-{3} harmonic {4} {5} \n".format(
-            y,z,u,v,x[4]/2,0))
-            
-                
-g.write("  } #(end of impropers by type)\n\n") 
-h.seek(0,0)   
-g.write("  write_once(\"In Settings\") {\n") 
-for line in h.readlines():
-   g.write(line)
-g.write("  } #(end of improp_coeffs)\n\n")
-#-----------------------------------------------------------------------#
-
-#This section writes out the input parameters required for an opls-aa simulation
-# lammps.
-g.write("  write_once(\"In Init\") {\n")
-g.write("    units real\n")
-g.write("    atom_style full\n")
-g.write("    bond_style hybrid harmonic\n")
-g.write("    angle_style hybrid harmonic\n")
-g.write("    dihedral_style hybrid opls\n")
-g.write("    improper_style hybrid harmonic\n")
-#g.write("    pair_style hybrid lj/cut/coul/cut 10.0 10.0\n")
-g.write("    pair_style hybrid lj/cut/coul/long 10.0 10.0\n")
-g.write("    pair_modify mix arithmetic\n")
-g.write("    special_bonds lj/coul 0.0 0.0 0.5\n")    
-g.write("    kspace_style pppm 0.0001\n")
-g.write("  } #end of init parameters\n\n")
-g.write("} # OPLSAA\n")
-f.close()
-g.close()
-h.close()
-os.remove("temp.txt")
-
-
-
-
-
-   
diff --git a/tools/moltemplate/common/spce.lt b/tools/moltemplate/common/spce.lt
deleted file mode 100644
index 019911c19b..0000000000
--- a/tools/moltemplate/common/spce.lt
+++ /dev/null
@@ -1,52 +0,0 @@
-# file "spce.lt" 
-#
-#    H1     H2
-#      \   /
-#        O
-
-SPCE {
-
-  write_once("In Init") {
-    # -- Default styles (for solo "SPCE" water) --
-    units        real
-    atom_style   full
-    # (Hybrid force fields were not necessary but are used for portability.)
-    pair_style   hybrid lj/charmm/coul/long 9.0 10.0 10.0
-    bond_style   hybrid harmonic
-    angle_style  hybrid harmonic
-    kspace_style pppm 0.0001
-    pair_modify  mix arithmetic
-  }
-
-  write("Data Atoms") {
-    $atom:O  $mol:. @atom:O -0.8476  0.0000000 0.00000 0.000000
-    $atom:H1 $mol:. @atom:H  0.4238  0.8164904 0.00000  0.5773590
-    $atom:H2 $mol:. @atom:H  0.4238  -0.8164904 0.00000 0.5773590
-  }
-
-  write_once("Data Masses") {
-    @atom:O 15.9994
-    @atom:H 1.008
-  }
-
-  write("Data Bonds") {
-    $bond:OH1 @bond:OH $atom:O $atom:H1
-    $bond:OH2 @bond:OH $atom:O $atom:H2
-  }
-
-  write("Data Angles") {
-    $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
-  }
-
-  write_once("In Settings") {
-    bond_coeff   @bond:OH     harmonic                 1000.0  1.0 
-    angle_coeff  @angle:HOH   harmonic                 1000.0  109.47
-    pair_coeff   @atom:O @atom:O  lj/charmm/coul/long  0.1553  3.166 
-    pair_coeff   @atom:H @atom:H  lj/charmm/coul/long  0.0     2.058
-    group spce type  @atom:O  @atom:H
-    fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH
-    # (Remember to "unfix" fShakeSPCE during minimization.)
-  }
-
-} # end of definition of "SPCE" water molecule type
-
diff --git a/tools/moltemplate/common/spce_ice_rect8.lt b/tools/moltemplate/common/spce_ice_rect8.lt
deleted file mode 100644
index ccfd2f18c6..0000000000
--- a/tools/moltemplate/common/spce_ice_rect8.lt
+++ /dev/null
@@ -1,57 +0,0 @@
-# This ice (1h) unit cell is rectangular and contains 8 water molecules.
-# (Coordinates and cell dimensions converted were from a PDB file.)
-# The dimensions of the unit cell (in Angstroms) are:  4.521  7.832  7.362
-
-
-import "spce.lt"    # <-- define the "SPCE" molecule
-
-SpceIceRect8 {
-
-  # Create a 3-dimensional array of 8 water molecules
-
-  wat = new SPCE[2][2][2]
-
-  # Array indices will be correlated with position [xindex][yindex][zindex]
-
-  # You can overwrite coordinates of atoms after they were created this way:
-  # (Order is not important)
-  #          atom-ID         molecule-ID      atomType    charge  newX   newY   newZ
-
-  write("Data Atoms") {
-    $atom:wat[1][0][0]/O  $mol:wat[1][0][0] @atom:SPCE/O -0.8476  3.391  1.305  1.381
-    $atom:wat[1][0][0]/H1 $mol:wat[1][0][0] @atom:SPCE/H  0.4238  3.391  0.370  1.710
-    $atom:wat[1][0][0]/H2 $mol:wat[1][0][0] @atom:SPCE/H  0.4238  2.582  1.772  1.710
-    $atom:wat[1][0][1]/O  $mol:wat[1][0][1] @atom:SPCE/O -0.8476  3.391  1.305  5.981
-    $atom:wat[1][0][1]/H1 $mol:wat[1][0][1] @atom:SPCE/H  0.4238  3.391  1.305  6.970
-    $atom:wat[1][0][1]/H2 $mol:wat[1][0][1] @atom:SPCE/H  0.4238  4.200  1.772  5.652
-    $atom:wat[0][0][0]/O  $mol:wat[0][0][0] @atom:SPCE/O -0.8476  1.131  2.611  2.300
-    $atom:wat[0][0][0]/H1 $mol:wat[0][0][0] @atom:SPCE/H  0.4238  1.131  2.611  3.289
-    $atom:wat[0][0][0]/H2 $mol:wat[0][0][0] @atom:SPCE/H  0.4238  0.320  2.143  1.971
-    $atom:wat[0][0][1]/O  $mol:wat[0][0][1] @atom:SPCE/O -0.8476  1.131  2.611  5.061
-    $atom:wat[0][0][1]/H1 $mol:wat[0][0][1] @atom:SPCE/H  0.4238  1.940  2.143  5.391
-    $atom:wat[0][0][1]/H2 $mol:wat[0][0][1] @atom:SPCE/H  0.4238  1.131  3.546  5.391
-    $atom:wat[0][1][0]/O  $mol:wat[0][1][0] @atom:SPCE/O -0.8476  1.131  5.221  1.381
-    $atom:wat[0][1][0]/H1 $mol:wat[0][1][0] @atom:SPCE/H  0.4238  1.131  4.286  1.710
-    $atom:wat[0][1][0]/H2 $mol:wat[0][1][0] @atom:SPCE/H  0.4238  0.320  5.688  1.710
-    $atom:wat[0][1][1]/O  $mol:wat[0][1][1] @atom:SPCE/O -0.8476  1.131  5.221  5.981
-    $atom:wat[0][1][1]/H1 $mol:wat[0][1][1] @atom:SPCE/H  0.4238  1.131  5.221  6.970
-    $atom:wat[0][1][1]/H2 $mol:wat[0][1][1] @atom:SPCE/H  0.4238  1.940  5.688  5.652
-    $atom:wat[1][1][0]/O  $mol:wat[1][1][0] @atom:SPCE/O -0.8476  3.391  6.526  2.300
-    $atom:wat[1][1][0]/H1 $mol:wat[1][1][0] @atom:SPCE/H  0.4238  3.391  6.526  3.289
-    $atom:wat[1][1][0]/H2 $mol:wat[1][1][0] @atom:SPCE/H  0.4238  2.582  6.058  1.971
-    $atom:wat[1][1][1]/O  $mol:wat[1][1][1] @atom:SPCE/O -0.8476  3.391  6.526  5.061
-    $atom:wat[1][1][1]/H1 $mol:wat[1][1][1] @atom:SPCE/H  0.4238  4.200  6.058  5.391
-    $atom:wat[1][1][1]/H2 $mol:wat[1][1][1] @atom:SPCE/H  0.4238  3.391  7.462  5.391
-  }
-} # IceRect8
-
-#    Credit goes to Martin Chaplin.
-#    These coordinates were orignally downloaded from Martin Chaplin's      
-#    website: http://www.btinternet.com/~martin.chaplin/ice1h.html        
-#    ... and then they were stretched independently in the xy and z       
-#    directions in order to match the lattice parameters measured by      
-#    Rottger et al.,                                                      
-#   "Lattice constants and thermal expansion of H2O and D2O ice Ih"      
-#    between 10 and 265K", Acta Crystallogr. B, 50 (1994) 644-648         
-#    I am using the lattice constants measured at temperature 265K        
-#    (and pressure=100Torr).                                              
diff --git a/tools/moltemplate/common/tip3p_1983.lt b/tools/moltemplate/common/tip3p_1983.lt
deleted file mode 100644
index 45dc4ee9da..0000000000
--- a/tools/moltemplate/common/tip3p_1983.lt
+++ /dev/null
@@ -1,123 +0,0 @@
-#############################################################
-# WARNING: THIS FILE HAS NOT BEEN TESTED!
-# (If you use this file in a simulation, please email me to let me know
-#  if it worked.  -Andrew 2012-10,   (jewett dot aij at gmail dot com))
-#########################################################
-# There are two different versions of TIP3P:
-#
-# tip3p_1983.lt   # The implementation of TIP3P used by CHARMM (I think).
-# tip3p_2004.lt   # The newer Price & Brooks, J. Chem Phys 2004 model 
-#                 # which uses long-range coulombics
-#########################################################
-
-# file "tip3p_1983.lt" 
-#
-#    H1     H2
-#      \   /
-#        O
-#
-# I think this is the TIP3P water model used by CHARMM (and AMBER?).  See:
-# Jorgensen, Chandrasekhar, Madura, Impey, Klein, J Chem Phys, 79, 926 (1983)
-
-
-TIP3P_1983 {
-
-  write_once("In Init") {
-    # -- Default styles (for solo "TIP3P_1983" water) --
-    units        real
-    atom_style   full
-
-    # I'm not sure exactly which cutoffs distances are traditionally used in
-    # in the 1983 "TIP3P" model by Jorgensen model, (used by CHARMM).
-    # (See the Price JCP 2004 paper for a review.)
-    #   My first guess was this:
-    # pair_style   hybrid lj/charmm/coul/charmm 7.5 8.0 10.0 10.5
-    # However, in the LAMMPS "peptide" example, they use these parameters:
-
-    pair_style   hybrid lj/charmm/coul/long 8.0 10.0 10.0
-
-    # ...alternately, if this does not work, try this:
-    # pair_style  hybrid lj/charmm/coul/long 10.0 10.5 10.0 10.5
-
-    bond_style   hybrid harmonic
-    angle_style  hybrid harmonic
-    pair_modify  mix arithmetic
-  }
-
-  write("Data Atoms") {
-    $atom:O  $mol:. @atom:O -0.834   0.0000000   0.00000 0.000000
-    $atom:H1 $mol:. @atom:H  0.417   0.756950327 0.00000 0.5858822766
-    $atom:H2 $mol:. @atom:H  0.417  -0.756950327 0.00000 0.5858822766
-  }
-
-  write_once("Data Masses") {
-    @atom:O 15.9994
-    @atom:H 1.008
-  }
-
-  write("Data Bonds") {
-    $bond:OH1 @bond:OH $atom:O $atom:H1
-    $bond:OH2 @bond:OH $atom:O $atom:H2
-  }
-
-  write("Data Angles") {
-    $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
-  }
-
-  write_once("In Settings") {
-    bond_coeff   @bond:OH         harmonic       450.0  0.9572
-    angle_coeff  @angle:HOH       harmonic       55.0   104.52
-
-    #########################################################################
-    ####  There are two choices for for the O-O interactions
-    #########################################################################
-    ####  O-O nonbonded interactions
-    #   For the 1983 Jorgensen version of TIP3P use:
-
-    pair_coeff  @atom:O @atom:O  lj/charmm/coul/charmm 0.1521 3.1507
-
-    #   For the 2004 Price & Brooks version of TIP3P use:
-    # pair_coeff  @atom:O @atom:O  lj/charmm/coul/long 0.102 3.188
-    #########################################################################
-    ####  There are three choices for for the O-H and H-H interactions
-    #########################################################################
-    #### 1) CHARMM uses an arithmetic mixing-rule for the O-H sigma parameter
-
-    pair_coeff  @atom:H @atom:H  lj/charmm/coul/charmm 0.0460 0.4000
-    pair_coeff  @atom:O @atom:H  lj/charmm/coul/charmm 0.0836 1.7753 #arithmetic
-
-    #########################################################################
-    #### 2) OPLS-AA uses geometric a mixing-fule for the O-H sigma parameter,
-    ####    If you want to use this, uncomment the following two lines:
-    # pair_coeff  @atom:H @atom:H  lj/charmm/coul/charmm 0.0460 0.4000
-    # pair_coeff  @atom:O @atom:H lj/charmm/coul/charmm 0.0836 1.1226 #geometric
-    #########################################################################
-    #### 3) The original Jorgensen 1983 parameterization has no OH or HH 
-    #      lennard-jones interactions.  (?? I think ??)
-    # For this behavior, uncomment these lines:
-    # pair_coeff  @atom:H @atom:H  lj/charmm/coul/charmm 0.00 0.4000
-    # pair_coeff  @atom:O @atom:H lj/charmm/coul/charmm  0.00 1.7753
-    #########################################################################
-
-    # Define a group for the tip3p water molecules:
-    group tip3p type  @atom:O  @atom:H
-
-    # Optional: Constrain the angles and distances.
-    #           (Most implementations use this, but it is optional.)
-    fix fShakeTIP3P tip3p shake 0.0001 10 100 b @bond:OH a @angle:HOH
-    # (Remember to "unfix" fShakeTIP3P during minimization.)
-  }
-
-} # "TIP3P_1983" water molecule type
-
-
-
-
-#   (note to self:)
-# In the LAMMPS "peptide" example, these (nearly identical) parameters were used
-# and they left the O-H parameters to be determined by the default mixing rules
-#pair_style lj/charmm/coul/long 8.0 10.0 10.0
-#pair_coeff @atom:H @atom:H 0.046 0.400014 0.046 0.400014
-#pair_coeff @atom:O @atom:O 0.1521 3.15057 0.1521 3.15057
-#angle_style charmm
-#angle_coeff @angle:HOH 55.0 104.52 0.0 0.0
diff --git a/tools/moltemplate/common/tip3p_2004.lt b/tools/moltemplate/common/tip3p_2004.lt
deleted file mode 100644
index 06964c7b63..0000000000
--- a/tools/moltemplate/common/tip3p_2004.lt
+++ /dev/null
@@ -1,97 +0,0 @@
-#########################################################
-# Warning: This file has not been carefully tested.
-#########################################################
-# There are two different versions of TIP3P:
-#
-# tip3p_1983.lt   # The implementation of TIP3P used by CHARMM (I think).
-# tip3p_2004.lt   # The newer Price & Brooks, J. Chem Phys 2004 model 
-#                 # which uses long-range coulombics
-#########################################################
-
-# file "tip3p_2004.lt" 
-#
-#    H1     H2
-#      \   /
-#        O
-#
-# I think this is the TIP3P water described in the paper by
-# Daniel J. Price and Charles L. Brooks III
-# J. Chem. Phys., 121(20): 10096 (2004)
-# Specifically I think it refers to the "Model B" version of long-range TIP3P
-# described in the 3rd-to-last column of "Table I", on p.10099.
-
-TIP3P_2004 {
-
-  write_once("In Init") {
-    # -- Default styles (for solo "TIP3P_2004" water) --
-    units        real
-    atom_style   full
-
-    pair_style   hybrid lj/charmm/coul/long 10.0 10.5 10.5
-    bond_style   hybrid harmonic
-    angle_style  hybrid harmonic
-    kspace_style pppm 0.0001
-    pair_modify  mix arithmetic
-  }
-
-  write("Data Atoms") {
-    $atom:O  $mol:. @atom:ow -0.830   0.0000000   0.00000 0.000000
-    $atom:H1 $mol:. @atom:hw  0.415   0.756950327 0.00000 0.5858822766
-    $atom:H2 $mol:. @atom:hw  0.415  -0.756950327 0.00000 0.5858822766
-  }
-
-  write_once("Data Masses") {
-    @atom:ow 15.9994
-    @atom:hw 1.008
-  }
-
-  write("Data Bonds") {
-    $bond:OH1 @bond:OH $atom:O $atom:H1
-    $bond:OH2 @bond:OH $atom:O $atom:H2
-  }
-
-  write("Data Angles") {
-    $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
-  }
-
-  write_once("In Settings") {
-    bond_coeff  @bond:OH         harmonic            450.0  0.9572
-    angle_coeff @angle:HOH       harmonic             55.0  104.52
-
-    #########################################################################
-    ####  There are two choices for for the O-O interactions
-    #########################################################################
-    ####  O-O nonbonded interactions
-    #   For the 1983 Jorgensen version of TIP3P use:
-    # pair_coeff  @atom:ow @atom:ow  lj/charmm/coul/charmm 0.1521 3.1507
-    #   For the 2004 Price & Brooks version of TIP3P use:
-    pair_coeff  @atom:ow @atom:ow  lj/charmm/coul/long 0.102 3.188
-    #########################################################################
-    ####  There are three choices for for the O-H and H-H interactions
-    #########################################################################
-    #### 1) CHARMM uses an arithmetic mixing-rule for the O-H sigma parameter
-    pair_coeff  @atom:hw @atom:hw  lj/charmm/coul/long 0.0460 0.4000
-    pair_coeff  @atom:ow @atom:hw  lj/charmm/coul/long 0.0836 1.7753 #arithmetic
-    #########################################################################
-    #### 2) OPLS-AA uses geometric a mixing-fule for the O-H sigma parameter,
-    ####    If you want to use this, uncomment the following two lines:
-    # pair_coeff @atom:hw @atom:hw lj/charmm/coul/charmm 0.0460 0.4000
-    # pair_coeff @atom:ow @atom:hw lj/charmm/coul/charmm 0.0836 1.1226 #geometric
-    #########################################################################
-    #### 3) The original Jorgensen 1983 parameterization has no OH or HH 
-    #      lennard-jones interactions. For this behavior, uncomment these lines:
-    # pair_coeff  @atom:hw @atom:hw  lj/charmm/coul/charmm 0.00 0.4000
-    # pair_coeff  @atom:ow @atom:hw  lj/charmm/coul/charmm  0.00 1.7753
-    #########################################################################
-
-    # Define a group for the tip3p water molecules:
-    group tip3p type  @atom:ow  @atom:hw
-
-    # Optional: Constrain the angles and distances.
-    #           (Most implementations use this, but it is optional.)
-    fix fShakeTIP3P tip3p shake 0.0001 10 100 b @bond:OH a @angle:HOH
-    # (Remember to "unfix" fShakeTIP3P during minimization.)
-  }
-
-} # "TIP3P_2004" water molecule type
-
diff --git a/tools/moltemplate/common/trappe1998.lt b/tools/moltemplate/common/trappe1998.lt
deleted file mode 100644
index 1227b2aeba..0000000000
--- a/tools/moltemplate/common/trappe1998.lt
+++ /dev/null
@@ -1,53 +0,0 @@
-# This file stores complete LAMMPS data for the TraPPE model of saturated
-# hydrocarbon chains.  In this "united-atom" model, each methyl group is 
-# represented by a single atom.  Forces between "atoms" are taken from the 
-# TraPPE force-field. (J Phys Chem B, 1998, volume 102, pp.2569-2577)
-
-TraPPE {
-
-  write_once("Data Masses") {
-    @atom:CH2 14.1707
-    @atom:CH3 15.2507
-    @atom:CH4 16.3307
-  }
-
-  write_once("Data Angles By Type") {
-    @angle:backbone @atom:CH? @atom:CH? @atom:CH? @bond:saturated @bond:saturated
-  }
-
-  write_once("Data Dihedrals By Type") {
-    @dihedral:backbone @atom:CH? @atom:CH? @atom:CH? @atom:CH? @bond:saturated @bond:saturated @bond:saturated
-  }
-
-  write_once("In Settings") {
-    pair_coeff @atom:CH2 @atom:CH2 lj/charmm/coul/charmm 0.091411522 3.95
-    pair_coeff @atom:CH3 @atom:CH3 lj/charmm/coul/charmm 0.194746286 3.75
-    pair_coeff @atom:CH4 @atom:CH4 lj/charmm/coul/charmm 0.294106636 3.73
-    bond_coeff     @bond:saturated    harmonic   120.0   1.54
-    angle_coeff    @angle:backbone    harmonic   62.0022 114
-    dihedral_coeff @dihedral:backbone opls 1.411036 -0.271016 3.145034 0.0
-  }
-
-  # Optional: Create a group corresponding to atoms used by the TraPPE force-
-  #           field.  (This is useful if you mix force-fields together.)
-
-  write_once("In Settings") {
-    group TraPPE type @atom:CH2 @atom:CH3 @atom:CH4
-  }
-
-  write_once("In Init") {
-    # -- Default styles for "TraPPE" --
-    units           real
-    atom_style      full
-    # (Hybrid force field styles were used for portability.)
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid opls
-    improper_style  none
-    pair_style      hybrid lj/charmm/coul/charmm 9.0 11.0 9.0 11.0
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 0.0
-  }
-
-}  # class TraPPE
-
diff --git a/tools/moltemplate/common/watmw.lt b/tools/moltemplate/common/watmw.lt
deleted file mode 100644
index c7aaecebbc..0000000000
--- a/tools/moltemplate/common/watmw.lt
+++ /dev/null
@@ -1,54 +0,0 @@
-# This file stores LAMMPS data for the "mW" water model.
-# (Molinero, V. and Moore, E.B., J. Phys. Chem. B 2009, 113, 4008-4016)
-#
-# In this model, each water molecule is represented by a single "mW" particle.
-# These particles interact with their neighbors via 3-body Stillinger-Weber 
-# forces whose parameters are tuned to mimic directional hydrogen-bonding
-# in liquid water (as well as hexagonal ice, type II ice, and
-# low-density super-cooled liquid/amorphous water phases).
-
-WatMW {
-  write("Data Atoms") {
-    $atom:mW $mol:. @atom:mW 0.0  0.0 0.0 0.0
-  }
-
-  write_once("Data Masses") {
-    @atom:mW 18.02
-  }
-
-  write_once("system.in.sw") {
-  mW mW mW 6.189 2.3925 1.8 23.15 1.2 -0.333333333 7.049556277 0.602224558 4 0 0
-  }
-
-  write_once("In Init") {
-    # -- Default styles for "WatMW" --
-    units           real
-    pair_style      sw
-  }
-
-  write_once("In Settings") {
-    # --Now indicate which atom type(s) are simulated using the "sw" pair style 
-    # -- In this case only one of the atom types is used (the mW water "atom").
-
-    pair_coeff    * * sw system.in.sw mW NULL NULL NULL
-
-    # -- Unfortunately LAMMPS itself does not understand molemlate syntax, so
-    # -- the atoms are identified by order in the list, not by name.  (The "mW" 
-    # -- refers to to an identifier in the system.in.sw file, not watmw.lt.)
-    # -- This command says that the first atom type corresponds to the "mW"
-    # -- atom in system.in.sw, and to ignore the remaining three atom types
-    # -- (correspond to the CH2, CH3, CH4 atom types defined in trappe1998.lt.
-    # --  We don't want to use the "sw" force field for interactions involving 
-    # --  these atom types, so we put "NULL" there.)
-    # -- Note: For this to work, you should probably run moltemplate this way:
-    # --     moltemplate.sh -a "@atom:WatMW/mW 1" system.lt
-    # -- This assigns the atom type named @atom:WatMW/mW to 1  (the first atom)
-  }
-
-  # -- optional --
-
-  write_once("In Settings") {
-    group WatMW type @atom:mW  #(Atoms of this type belong to the "WatMW" group)
-  }
-
-} # WatMW
diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/README.TXT b/tools/moltemplate/examples/CG_biomolecules/membrane+protein/README.TXT
deleted file mode 100644
index 09abbc4b2a..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/README.TXT
+++ /dev/null
@@ -1,70 +0,0 @@
- This example shows how to put a protein (inclusion) in a 
- lipid bilayer mixture composed of two different lipids (DPPC and DLPC).
- The DPPC lipid model is described here:
-      G. Brannigan, P.F. Philips, and F.L.H. Brown,
-      Physical Review E, Vol 72, 011915 (2005)
- (The DLPC model is a truncated version of DPPC. Modifications discussed below.)
- The protein model is described here:
-      G. Bellesia, AI Jewett, and J-E Shea, 
-      Protein Science, Vol19 141-154 (2010)
-
---- PREREQUISITES: ---
-
-1) This example requires the "dihedral_style fourier", which is currently 
-in the USER-MISC package.  Build LAMMPS with this package enabled using
-   make yes-user-misc
-before compiling LAMMPS. 
-(See http://lammps.sandia.gov/doc/Section_start.html#start_3 for details.)
-
-2) This example may require additional features to be added to LAMMPS.
-If LAMMPS complains about an "Invalid pair_style", then
- a) download the "additional_lammps_code" from 
-    http://moltemplate.org     (upper-left corner menu)
- b) unpack it
- c) copy the .cpp and .h files to the src folding of your lammps installation.
- d) (re)compile LAMMPS.
-
-
------ Details --------
-
-This example contains a coarse-grained model of a 4-helix bundle protein
-inserted into a lipid bilayer (made from a mixture of DPPC and DLPC).
-
-    -- Protein Model: --
-
-The coarse-grained protein is described in:
-   G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010)
-Here we use the "AUF2" model described in that paper.
-(The hydrophobic beads face outwards.)
-
-    -- Memebrane Model: --
-
-The DPPC lipid bilayer described in:
-     G. Brannigan, P.F. Philips, and F.L.H. Brown,
-     Physical Review E, Vol 72, 011915 (2005)
-and:
-     M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown
-     J. Chem. Phys. 135, 244701 (2011)
-
-As in Watson(JCP 2011), rigid bond-length constraints 
-have been replaced by harmonic bonds. 
-
-A truncated version of this lipid (named "DLPC") has also been added. 
-The bending stiffness of each lipid has been increased to compensate 
-for the additional disorder resulting from mixing two different types 
-of lipids together.  (Otherwise pores appear.)
-Unlike the original "DPPC" molecule model, the new "DPPC" and "DLPC" models 
-have not been carefully parameterized to reproduce the correct behavior in 
-a lipid bilayer mixture.
-
-
--------------
-
-Instructions on how to build LAMMPS input files and 
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step2)
-README_run.sh
diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/README_run.sh b/tools/moltemplate/examples/CG_biomolecules/membrane+protein/README_run.sh
deleted file mode 100755
index 9598e3b08d..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/README_run.sh
+++ /dev/null
@@ -1,33 +0,0 @@
-# --- Running LAMMPS ---
-#  -- Prerequisites: --
-# The "run.in.nvt" file is a LAMMPS input script containing
-# references to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data, and table_int.dat
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_linux" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_linux -i run.in.npt  # Run a simulation at constant pressure (tension)
-
-#or 
-
-lmp_linux -i run.in.nvt  # Run a simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation are ignored when beginning the simulation at constant volume.
-#       This can be fixed.  Read "run.in.nvt" for equilibration instructions.)
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_linux -i run.in.npt
-#or
-#mpirun -np 4 lmp_linux -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/README_setup.sh b/tools/moltemplate/examples/CG_biomolecules/membrane+protein/README_setup.sh
deleted file mode 100755
index abf2fce64b..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/README_setup.sh
+++ /dev/null
@@ -1,28 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # The "table_int.dat" file contains tabular data for the lipid INT-INT atom 
-  # 1/r^2 interaction.  We need it too. (This slows down the simulation by x2,
-  # so I might look for a way to get rid of it later.)
-  cp -f table_int.dat ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/README_visualize.txt b/tools/moltemplate/examples/CG_biomolecules/membrane+protein/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/images/4HelixOrig+Lipid2005_t=1290ps_LR.jpg b/tools/moltemplate/examples/CG_biomolecules/membrane+protein/images/4HelixOrig+Lipid2005_t=1290ps_LR.jpg
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diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/1beadProtSci2010.lt b/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/1beadProtSci2010.lt
deleted file mode 100644
index a5df81056d..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/1beadProtSci2010.lt
+++ /dev/null
@@ -1,254 +0,0 @@
-# This file defines a 4-helix bundle coarse-grained protein model (AUF2) used in
-#      G. Bellesia, AI Jewett, and J-E Shea, 
-#      Protein Science, Vol19 141-154 (2010)
-#
-# Strategy:
-#
-#1) First I'll define some building blocks (A16, B16, T3)
-#   which are helices, sheets and turns of a predetermined length)
-#
-#2)  Then I'll copy and paste them together to build
-#    a 4-helix bundle (or a 4-strand beta-barrel).
-#    This approach is optional.  If your protein has helices which are not
-#    identical, you should probably just include all 4 helices in a single
-#    "Data Atoms" section and don't try to subdivide the protein into pieces.)
-
-
-
-1beadProtSci2010 {  # <-- enclose definitions in a namespace for portability
-
-  # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each)
-
-  A16 {
-
-    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../sL  0.0      -2.4      -2.4       0.0
-      $atom:a2  $mol:... @atom:../sL  0.0       2.4      -2.4       3.6
-      $atom:a3  $mol:... @atom:../sH  0.0       2.4       2.4       7.2
-      $atom:a4  $mol:... @atom:../sH  0.0      -2.4       2.4       10.8
-      $atom:a5  $mol:... @atom:../sL  0.0      -2.4      -2.4       14.4
-      $atom:a6  $mol:... @atom:../sL  0.0       2.4      -2.4       18.0
-      $atom:a7  $mol:... @atom:../sH  0.0       2.4       2.4       21.6
-      $atom:a8  $mol:... @atom:../sH  0.0      -2.4       2.4       25.2
-      $atom:a9  $mol:... @atom:../sL  0.0      -2.4      -2.4       28.8
-      $atom:a10 $mol:... @atom:../sL  0.0       2.4      -2.4       32.4
-      $atom:a11 $mol:... @atom:../sH  0.0       2.4       2.4       36.0
-      $atom:a12 $mol:... @atom:../sH  0.0      -2.4       2.4       39.6
-      $atom:a13 $mol:... @atom:../sL  0.0      -2.4      -2.4       43.2
-      $atom:a14 $mol:... @atom:../sL  0.0       2.4      -2.4       46.8
-      $atom:a15 $mol:... @atom:../sH  0.0       2.4       2.4       50.4
-      $atom:a16 $mol:... @atom:../sH  0.0      -2.4       2.4       54.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
-      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
-      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
-      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
-      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
-      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
-      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
-      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
-      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
-      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
-      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
-      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
-      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
-    }
-
-  } # A16
-
-
-  T3 { # T3 is a "turn" region consisting of 3 beads
-
-    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../tN  0.0      -4.8       0.0       0.0
-      $atom:a2  $mol:... @atom:../tN  0.0       0.0       3.3     -1.44
-      $atom:a3  $mol:... @atom:../tN  0.0       4.8       0.0       0.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-    }
-
-  } # T3
-
-
-  # ----- Now build a larger molecule using A16 and T3 -------
-
-  # Create a 4-Helix bundle.
-  # In this version, the hydrophobic beads are poing outward.
-  # I oriented them this way because I want to place this protein in a membrane.
-  # (There is another file in this directory containing alternate version
-  #  of this same molecule with the hydrophobic beads pointing inward.)
-
-  4HelixInsideOut {
-    helix1 = new A16.rot(-225, 0,0,1).move(-5.70,-5.70,-32.4)
-    helix2 = new A16.rot(-135, 0,0,1).move( 5.70,-5.70,-28.8)
-    helix3 = new A16.rot( -45, 0,0,1).move( 5.70, 5.70,-25.2)
-    helix4 = new A16.rot(  45, 0,0,1).move(-5.70, 5.70,-21.6)
-
-    turn1  = new T3.rot(180,1,0,0).rot(-20,0,1,0).rot( 10,0,0,1).move(0.78,-4.2, 27.9)
-    turn2  = new T3.rot(-10,1,0,0).rot( 20,0,1,0).rot(-70,0,0,1).move(4.55, 2.4,-33.0)
-    turn3  = new T3.rot(180,1,0,0).rot(-20,0,1,0).rot(190,0,0,1).move(-0.78,4.2, 34.2)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone   $atom:turn1/a1   $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone   $atom:turn1/a3   $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone   $atom:turn2/a1   $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone   $atom:turn2/a3   $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone   $atom:turn3/a1   $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone   $atom:turn3/a3   $atom:helix4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-
-  } # 4HelixInsideOut
-
-
-  # -------- Minor coordinates adjustment: -----------
-
-  # Those coordinates in the commands above are a little too large.
-  # To make it easier to type them in, I was using sigma=6.0 Angstroms.
-  # Instead, here I'll try using sigma=5.5 Angstroms.   5.5/6 = 0.916667)
-
-  4HelixInsideOut.scale(0.9166666666666666)
-
-  # Note: "scale()" only effects the initial coordinates of
-  #       the molecule, not the force field parameters.
-  #       (If you plan to minimize the molecule, you don't need to 
-  #        be so careful about the initial coordinates.  In that case,
-  #        you don't have worry about "scale()".  Feel free to remove.)
-
-
-
-  #  -------------- Force-Field Parameters ------------
-
-  #  Units and force-field styles for this protein model
-  #  (These can be overridden later.)
-
-  write_once("In Init") {
-    units           real
-    atom_style      full
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid fourier
-    pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 21.0 24.0
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
-  }
-
-  #  --- Distance Units ---
-  # In this version of the model, sigma (the bond-length 
-  # and particle diameter) is rounded to 5.5 Angstroms.
-  #
-  #  --- Energy & Temperature Units ---
-  #   In this protein model, "epsilon" represents the free energy 
-  # bonus for bringing two hydrophobic amino acids together.  
-  # Here I choose to set epsilon to 1.806551818181818 kCal/mole.
-  # This value was chosen so that a temperature of 300 Kelvin lies at 
-  # 0.33 epsilon, which is the unfolding temperature of the marginally stable 
-  # "ASF1" protein model from the Bellesia et al 2010 paper.
-  #   This choice insures that both the "ASF1" model from that paper,
-  # as well as the much more stable "AUF2" protein we use here (which
-  # unfolds at 0.42*eps) should definitely remain stable at 300 degrees Kelvin,
-  # in the bulk at least.  (However it's not clear that these energy
-  # parameters will work well for a protein in membrane.  Perhaps I'll
-  # run some tests and fine tune these parameters for this scenario.)
-
-
-  # 2-body (non-bonded) interactions:
-  #
-  #   Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6)
-  #
-  #              i       j            pairstylename            eps sig K L
-  #
-  write_once("In Settings") {
-    pair_coeff @atom:sH @atom:sH lj/charmm/coul/charmm/inter  1.8065518 5.5 1 -1
-    pair_coeff @atom:sL @atom:sL lj/charmm/coul/charmm/inter  1.8065518 5.5 1 0
-    pair_coeff @atom:tN @atom:tN lj/charmm/coul/charmm/inter  1.8065518 5.5 1 0
-  }
-
-  # The exact value of the bond_coeff does not matter too much as long as 
-  # it is "stiff enough".  Here I use a softer bond spring than the one 
-  # used in the paper so that I can increase the time step.
-  # I also use a relatively soft spring to constrain the bond angles.
-
-  #   bond_coeff     bondType            bondstylename    k    r0
-
-  write_once("In Settings") {
-    bond_coeff @bond:1beadProtSci2010/backbone harmonic  10.0  5.5
-  }
-
-
-
-  # We use the same bond-angle forces whenever 
-  # there are 3 consecutively-bonded atoms:
-  #
-  # angleType       atomtypes1 2 3   bondtypes1 2
-
-  write_once("Data Angles By Type") {
-    @angle:backbone    @atom:*  @atom:*  @atom:*   @bond:*  @bond:*
-  }
-
-  #   angle_coeff  angleType  anglestylename   k   theta0
-  write_once("In Settings") {
-    angle_coeff @angle:backbone   harmonic   100.0  105.0
-  }
-
-
-
-
-  #   Dihedral interactions are also determined by atom-type name in this case.
-  # I chose atoms whose type-names begin with "t" to be "turn" atoms.
-  # Atoms whose type-names begin with "s" could be either helices or sheets.
-  # (In this case, helices.  In this example, we use the @dihedral:delta65_0 
-  #  parameters.  This corresponds to the "AUF2" model from the
-  #  Bellesia et. al 2010 paper.)
-
-  #   dihedralType         atomtypes1 2 3 4                  bondtypes1 2 3
-
-  write_once("Data Dihedrals By Type") {
-    @dihedral:delta65_0  @atom:s* @atom:s* @atom:s* @atom:s*   *  *  *
-
-    # If "tN" (turn) atoms are present, use the @dihedral:turn parameters
-
-    @dihedral:turn       @atom:tN @atom:*  @atom:*  @atom:*    *  *  *
-  }
-
-
-  # From the Bellesia et al 2010 paper:
-  #             for helices: U_{dih}(\phi) = 1.2*(cos(3\phi) + cos(\phi+\delta))
-  #               for turns: U_{dih}(\phi) = 0.2*cos(3\phi)
-  #
-  # General formula used for "dihedral_style fourier":
-  # U_{dih}(\phi) = \Sum_{i=1}^m  K_i [ 1.0 + cos(n_i \phi - d_i) ]
-  #
-  # Syntax:
-  #                dihedralType dihedralstyle m  K_1 n_1 d_1  K2 n_2 d_2 ...
-
-  write_once("In Settings") {
-    dihedral_coeff @dihedral:delta60_0 fourier 2 2.167862 3 0 2.167862 1 -60.0
-    dihedral_coeff @dihedral:delta62_5 fourier 2 2.167862 3 0 2.167862 1 -62.5
-    dihedral_coeff @dihedral:delta65_0 fourier 2 2.167862 3 0 2.167862 1 -65.0
-    dihedral_coeff @dihedral:turn      fourier 1 0.361310 3 0
-    # Note: 2.167862=1.2*epsilon and 0.361310=0.2*epsilon.
-  }
-
-
-  #  --- Mass Units ---
-  # Typical amino acids weigh approximately 110.0 grams/mole.  (Rounding down):
-  write_once("Data Masses") {
-    @atom:1beadProtSci2010/sH 100.0
-    @atom:1beadProtSci2010/sL 100.0
-    @atom:1beadProtSci2010/tN 100.0
-  }
-
-} # 1beadProtSci2010 (namespace)
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/1beadProtSci2010_variations.lt b/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/1beadProtSci2010_variations.lt
deleted file mode 100644
index e6e6bced70..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/1beadProtSci2010_variations.lt
+++ /dev/null
@@ -1,225 +0,0 @@
-### THIS FILE IS OPTIONAL AND IS NOT NECESSARY.  IN THIS FILE, I DEFINED SOME ##
-### ADDITIONAL PROTEIN TYPES FROM THE PAPER THAT I DID NOT USE IN THIS EXAMPLE##
-#
-# This file defines a family of coarse-grained protein models used in:
-#      G. Bellesia, AI Jewett, and J-E Shea, 
-#      Protein Science, Vol19 141-154 (2010)
-#
-# Strategy:
-#
-#1) First I'll define some building blocks (A16, B16, T3)
-#   which are helices, sheets and turns of a predetermined length)
-
-import "1beadProtSci2010.lt"
-
-#   We defined A16 and T3 earlier in "1beadPRotSci2010.lt" Will define B16 below
-#
-#2)  Then I'll copy and paste them together to build
-#    a 4-helix bundle or a 4-strand beta-barrel.
-
-
-1beadProtSci2010 {  #<-- Add new molecules to existing namespace defined earlier
-                    #  This way we don't have to start from scratch.  We can
-                    #  use all the atom types and angle settings defined earlier
-
-  # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each)
-
-  B16 {
-
-    #  AtomID   MoleculeID AtomType  Charge      X         Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../sL  0.0      -1.8       0.0       0.0
-      $atom:a2  $mol:... @atom:../sH  0.0       1.8       0.0       4.8
-      $atom:a3  $mol:... @atom:../sL  0.0      -1.8       0.0       9.6
-      $atom:a4  $mol:... @atom:../sH  0.0       1.8       0.0       14.4
-      $atom:a5  $mol:... @atom:../sL  0.0      -1.8       0.0       19.2
-      $atom:a6  $mol:... @atom:../sH  0.0       1.8       0.0       24.0
-      $atom:a7  $mol:... @atom:../sL  0.0      -1.8       0.0       28.8
-      $atom:a8  $mol:... @atom:../sH  0.0       1.8       0.0       33.6
-      $atom:a9  $mol:... @atom:../sL  0.0      -1.8       0.0       38.4
-      $atom:a10 $mol:... @atom:../sH  0.0       1.8       0.0       43.2
-      $atom:a11 $mol:... @atom:../sL  0.0      -1.8       0.0       48.0
-      $atom:a12 $mol:... @atom:../sH  0.0       1.8       0.0       52.8
-      $atom:a13 $mol:... @atom:../sL  0.0      -1.8       0.0       57.6
-      $atom:a14 $mol:... @atom:../sH  0.0       1.8       0.0       62.4
-      $atom:a15 $mol:... @atom:../sL  0.0      -1.8       0.0       67.2
-      $atom:a16 $mol:... @atom:../sH  0.0       1.8       0.0       72.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
-      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
-      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
-      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
-      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
-      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
-      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
-      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
-      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
-      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
-      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
-      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
-      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
-    }
-
-  } # B16
-
-  # ----- Now build larger molecules using B16 and T3 -------
-
-
-  4SheetBarrel {
-    sheet1 = new B16.rot(  45, 0,0,1).move(-4.762203156,-4.762203156, -36.0)
-    sheet2 = new B16.rot( 135, 0,0,1).move( 4.762203156,-4.762203156, -36.0)
-    sheet3 = new B16.rot( 225, 0,0,1).move( 4.762203156, 4.762203156, -36.0)
-    sheet4 = new B16.rot( 315, 0,0,1).move(-4.762203156, 4.762203156, -36.0)
-
-    turn1  = new T3.rot(180,1,0,0).rot( 0, 0,0,1).move( 0, -7.8, 39.6)
-    turn2  = new T3.rot(  0,1,0,0).rot(-90,0,0,1).move(4.2, 0.0,-41.4)
-    turn3  = new T3.rot(180,1,0,0).rot(-180,0,0,1).move( 0, 7.8, 39.6)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:sheet1/a16
-      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:sheet2/a16
-      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:sheet3/a1
-      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:sheet2/a1
-      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:sheet3/a16
-      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:sheet4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-  }
-
-
-  # Below I define several alternate conformations of the"4HelixBundleInsideOut"
-  # molecule I defined earlier in "1beadProtSci2010.lt".  Same molecule however.
-
-  4HelixBundle {
-    helix1 = new A16.rot( -45, 0,0,1).move(-5.70,-5.70,-32.4)
-    helix2 = new A16.rot(  45, 0,0,1).move( 5.70,-5.70,-28.8)
-    helix3 = new A16.rot( 135, 0,0,1).move( 5.70, 5.70,-25.2)
-    helix4 = new A16.rot( 225, 0,0,1).move(-5.70, 5.70,-21.6)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:helix4/a16
-    }
-
-    turn1  = new T3.rot(150,1,0,0).rot(-23,0,1,0).rot(  8,0,0,1).move(-3.6,-4.8,28.2)
-    turn2  = new T3.rot(-5,1,0,0).rot( 21,0,1,0).rot(-100,0,0,1).move(4.2,-0.66,-30.9)
-    turn3  = new T3.rot(150,1,0,0).rot(-23,0,1,0).rot(188,0,0,1).move(3.6,4.8,35.4)
-
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-
-  } # 4HelixBundle
-
-
-
-
-  #  ---  alternate conformations (same molecule) ----
-
-  # In the following version, the helices are oriented in a similar way, 
-  # but they are separated a little further away from eachother.
-
-  4HelixBundleLoose {
-
-    helix1 = new A16.rot( -45, 0,0,1).move(-6.7347723,-6.7347723, -27.0)
-    helix2 = new A16.rot(  45, 0,0,1).move( 6.7347723,-6.7347723, -27.0)
-    helix3 = new A16.rot( 135, 0,0,1).move( 6.7347723, 6.7347723, -27.0)
-    helix4 = new A16.rot( 225, 0,0,1).move(-6.7347723, 6.7347723, -27.0)
-
-    turn1  = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-1.2,-4.2,32.4)
-    turn2  = new T3.rot(  0,1,0,0).rot(-100,0,0,1).move(4.2,-0.9,-28.8)
-    turn3  = new T3.rot(180,1,0,0).rot(163,0,0,1).move(1.2,4.2,32.4)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:helix4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-  }
-
-
-  # In following version, the helices are oriented in a similar way, 
-  # but they are separated a little further away from eachother.
-
-  4HelixInsideOutLoose {
-    helix1 = new A16.rot(-225, 0,0,1).move(-6.7347723,-6.7347723, -27.0)
-    helix2 = new A16.rot(-135, 0,0,1).move( 6.7347723,-6.7347723, -27.0)
-    helix3 = new A16.rot( -45, 0,0,1).move( 6.7347723, 6.7347723, -27.0)
-    helix4 = new A16.rot(  45, 0,0,1).move(-6.7347723, 6.7347723, -27.0)
-
-    turn1  = new T3.rot(180,1,0,0).rot( 10,0,0,1).move( 0.78,-4.2,28.8)
-    turn2  = new T3.rot( 70,1,0,0).rot(-70,0,0,1).move( 10.8,2.4,-28.2)
-    turn3  = new T3.rot(180,1,0,0).rot(190,0,0,1).move(-0.78,4.2,28.8)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone   $atom:turn1/a1   $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone   $atom:turn1/a3   $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone   $atom:turn2/a1   $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone   $atom:turn2/a3   $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone   $atom:turn3/a1   $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone   $atom:turn3/a3   $atom:helix4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-
-  } # 4HelixInsideOutLoose
-
-
-
-
-  # In the following version, the 4 helices are arranged next to each other,
-  # side-by-side, in a planar conformation (instead of a compact bundle).
-
-  4HelixPlanar {
-    helix1 = new A16.rot(-00, 0,0,1).move(0,    0, -27.0)
-    helix2 = new A16.rot( 00, 0,0,1).move(14.4, 0, -27.0)
-    helix3 = new A16.rot(-00, 0,0,1).move(28.8, 0, -27.0)
-    helix4 = new A16.rot( 00, 0,0,1).move(43.2, 0, -27.0)
-
-    turn1  = new T3.rot(180,1,0,0).rot(  0,0,0,1).move( 4.8, 0, 31.8)
-    turn2  = new T3.rot(  0,1,0,0).rot(180,0,0,1).move(19.2, 0,-31.8)
-    turn3  = new T3.rot(180,1,0,0).rot(  0,0,0,1).move(34.6, 0, 31.8)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone   $atom:turn1/a1   $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone   $atom:turn1/a3   $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone   $atom:turn2/a1   $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone   $atom:turn2/a3   $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone   $atom:turn3/a1   $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone   $atom:turn3/a3   $atom:helix4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-
-  } # 4HelixPlanar
-
-
-  # -------- Minor coordinates adjustment: -----------
-  # Those coordinates in the commands above are a little too large.
-  # To make it easier to type them in, I was using sigma=6.0 Angstroms.
-  # Instead, here I'll try using sigma=5.5 Angstroms.   5.5/6 = 0.916667)
-
-  4SheetBarrel.scale(0.9166666666666666)
-  4HelixBundle.scale(0.9166666666666666)
-  4HelixBundleLoose.scale(0.9166666666666666)
-  4HelixInsideOutLoose.scale(0.9166666666666666)
-  4HelixPlanar.scale(0.9166666666666666)
-
-  # Note: "scale()" only effects the initial coordinates of
-  #       the molecule, not the force field parameters.
-  #       (If you plan to minimize the molecule, you don't need to 
-  #        be so careful about the initial coordinates.  In that case,
-  #        you don't have worry about "scale()".  Feel free to remove.)
-
-
-} # 1beadProtSci2010 (namespace)
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/CGLipidBr2005.lt b/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/CGLipidBr2005.lt
deleted file mode 100644
index 3b39048f7e..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/CGLipidBr2005.lt
+++ /dev/null
@@ -1,198 +0,0 @@
-# Note:
-#
-#    This example may require additional features to be added to LAMMPS.  If
-# LAMMPS complains about an "Invalid pair_style", then download copy the
-# "additional_lammps_code" from moltemplate.org, unpack it into your LAMMPS
-# "src" directory and recompile LAMMPS.
-#
-# -------- Description --------
-#
-# This example contains an implementation of the DPPC lipid bilayer described in
-#      G. Brannigan, P.F. Philips, and F.L.H. Brown,
-#      Physical Review E, Vol 72, 011915 (2005)
-# and:
-#      M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown
-#      J. Chem. Phys. 135, 244701 (2011)
-#
-# As in Watson(JCP 2011), rigid bond-length constraints have been replaced 
-# by harmonic bonds.
-#
-#   A truncated version of this lipid (named "DLPC") has also been added.
-# Unlike the original "DPPC" molecule model, "DLPC" has not been carefully
-# parameterized to reproduce the correct behavior in a lipid bilayer mixture.
-#
-#   Units:
-#
-# The "epsilon" parameter in their model is approximately 2.75 kJ/mole
-#     ( = 0.657265774378585 kCal/mole, using 1kCal=4.184kJ)
-# The "sigma" parameter corresponds to 7.5 angstroms.
-
-
-CGLipidBr2005 {
-
-
-  write_once("In Init") {
-    # -- Default styles for "CGLipidBr2005" --
-    units           real
-    atom_style      full
-    # (Hybrid force field styles were used for portability.)
-    bond_style      hybrid harmonic
-
-    #angle_style     hybrid cosine/delta # <- used in the original article
-    angle_style     hybrid harmonic  # <- prevents unphysical acute angle turns
-    # Explanation:
-    # angle_style cosine/delta:  U(theta) = k*(1-cos(theta-theta0))
-    # angle_style     harmonic:  U(theta) = k*(theta-theta0)^2
-
-    dihedral_style  none
-    improper_style  none
-    pair_style  hybrid table linear 1130 &
-                lj/charmm/coul/charmm/inter es4k4l 14.5 15
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 1.0   # turn off pairs if "less than 3 bonds"
-
-    neighbor 2.0 multi  # <- perhaps unnecessary
-    communicate multi   # <- perhaps unnecessary
-  }
-
-
-  DPPC {
-    write("Data Atoms") {
-      $atom:h  $mol:. @atom:head     0.0  0.00  0.00  33.75 # DPPC head atom
-      $atom:i  $mol:. @atom:../int   0.0 -1.00  0.00  26.25
-      $atom:t1 $mol:. @atom:../tail  0.0  1.00  0.00  18.75
-      $atom:t2 $mol:. @atom:../tail  0.0 -1.00  0.00  11.25
-      $atom:t3 $mol:. @atom:../tail  0.0  1.00  0.00   3.75
-    }
-    write("Data Bonds") {
-      $bond:b1    @bond:../backbone   $atom:h  $atom:i
-      $bond:b2    @bond:../backbone   $atom:i  $atom:t1
-      $bond:b3    @bond:../backbone   $atom:t1 $atom:t2
-      $bond:b4    @bond:../backbone   $atom:t2 $atom:t3
-    }
-    write("Data Angles") {
-      $angle:a1   @angle:../backbone  $atom:h   $atom:i   $atom:t1
-      $angle:a2   @angle:../backbone  $atom:i   $atom:t1  $atom:t2
-      $angle:a3   @angle:../backbone  $atom:t1  $atom:t2  $atom:t3
-    }
-
-    # Define properties of the local (lipid-specific) atom:head type atom:
-    write_once("Data Masses") {
-      @atom:head  200.0
-    }
-    write_once("In Settings") {
-      pair_coeff @atom:head @atom:head   lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-      pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-    }
-
-  } #DPPC
-
-
-  DLPC {
-    write("Data Atoms") {
-      $atom:h  $mol:. @atom:head     0.0  0.00  0.00  30.00 # DLPC head atom
-      $atom:i  $mol:. @atom:../int   0.0 -1.00  0.00  22.50
-      $atom:t1 $mol:. @atom:../tail  0.0  1.00  0.00  15.00
-      $atom:t2 $mol:. @atom:../tail  0.0 -1.00  0.00   7.50
-    }
-    write("Data Bonds") {
-      $bond:b1    @bond:../backbone   $atom:h  $atom:i
-      $bond:b2    @bond:../backbone   $atom:i  $atom:t1
-      $bond:b3    @bond:../backbone   $atom:t1 $atom:t2
-    }
-    write("Data Angles") {
-      $angle:a1   @angle:../backbone  $atom:h   $atom:i   $atom:t1
-      $angle:a2   @angle:../backbone  $atom:i   $atom:t1  $atom:t2
-    }
-    # Define properties of the local (lipid-specific) atom:head type atom:
-    write_once("Data Masses") {
-      @atom:head  200.0
-    }
-    write_once("In Settings") {
-      pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-      pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-    }
-  } #DLPC
-
-
-  # Particles and properties shared by all lipid types:
-
-  write_once("Data Masses") {
-    @atom:int     200.0
-    @atom:tail    200.0
-    @atom:head    200.0  #<- Default head type.  We may override it later.
-  }
-
-  write_once("In Settings") {
-    # -- Default settings/parameters for "CGLipidBr2005" --
-    # (Hybrid bond & angle styles were used for portability.)
-
-    #  As in Watson(JCP 2011), rigid bond-length constraints 
-    #  have been replaced by harmonic bonds.
-    #  The k_theta parameter should lie in between 5*epsilon and 10*epsilon.
-    bond_coeff   @bond:backbone   harmonic     116.847 7.5 #<--2*5000*eps/sig^2
-  }
-
-  write_once("In Settings") {
-    #  cosine/delta: U(theta) = k*(1-cos(theta-theta0))
-    #angle_coeff  @angle:backbone  cosine/delta  4.60086042   180 #<--  7*eps
-    #  harmonic: U(theta) = k*(theta-theta0)^2     not (k/2)*(theta-theta0)^2
-    angle_coeff  @angle:backbone  harmonic      9.85898661    180 #<-->30*eps
-  }
-  # I use a stiffer bond-angle than the original Brannigan & Brown 2005 paper
-  # to attempt to compensate for the fact that here we are using a lipid
-  # mixture of DPPC and DLPC.  (The mixture of lipids introduces a great deal 
-  # of disorder into the bilayer which would not be present in a DPPC bilayer.
-  # This causes pores to form.  Increasing the angle stiffness prevents this.)
-
-  write_once("In Settings") {
-
-    # The interaction of "atom:int" with other "atom:int" atoms is given by
-    # epsilon*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2), shifted and cutoff at 
-    # r=3*sigma.  This was implemented using pair_style table.
-    # Unfortunately, mixing lj/charmm and "table" pair styles in the same
-    # simulation is very inneficient.
-
-  pair_coeff @atom:int  @atom:int  table  table_int.dat  INT
-
-    # The interaction of tail beads with eachother is given by the formula below
-    # and with other atoms ...using Lorenz-Berthelot and "repulsive wins" rules:
-    # epsilon*(0.4*(sigma/r)^12 - 1.0*(sigma/r)^6),
-  pair_coeff @atom:tail @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1
-  pair_coeff @atom:int  @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1
-
-    # The interaction of head beads which all other beads is given by:
-    # epsilon*(0.4*(sigma/r)^12 - 0.0*(sigma/r)^6),
-
-  pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-  pair_coeff @atom:int  @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-
-
-  }  # write_once("In Settings")
-
-  # Note: I divided epsilon by 4 to get "0.1643" because we are using the 
-  # "es4k4l" coeffstyle, corresponding to U(r)=eps(4*K*(s/r)^12 + 4*L*(s/r)^6)
-  # (The "es4k4l" coeffstyle is the default.) Using this convention makes it
-  # easier to mix this coarse-grained lipid model with other molecular models.
-
-
-
-} # CGLipidBr2005
-
-
-
-
-
-
-
-
-# Note: This example has not been optimized for speed.
-#
-# Unfortunately, using both lj/charmm and "table" pair styles in the same
-# simulation seems to be very inneficient.  (The simulation is twice as slow
-# as using only the "lj/charmm" pair styles for every pairwise interaction, 
-# ...and about 25% slower than using "table" for every pairwise interaction.
-# However the lennard-jones pair styles support mixing, so we use them to
-# make it easier to run these molecules with other molecules which don't use
-# pair_table.  I felt that portability was worth the extra 25% slow down.)
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py b/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py
deleted file mode 100755
index 0d09e4d02e..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py
+++ /dev/null
@@ -1,29 +0,0 @@
-#!/usr/bin/env python
-
-# Calculate a table of pairwise energies and forces between "INT" atoms
-# in the lipid membrane model described in 
-#   Brannigan et al, Phys Rev E, 72, 011915 (2005)
-# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2)
-# However it is truncated at rc2 = 22.5 (shifted upwards to maintain continuity)
-
-def U(r, eps, sigma):
-    return eps*   (0.4*pow((sigma/r),12)  -  3.0*sigma*sigma/(r*r))
-def F(r, eps, sigma):
-    return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r))
-
-epsilon = 2.75/4.184 # kCal/mole
-sigma   = 7.5
-Rmin    = 0.02
-Rmax    = 22.6
-rcut    = 22.5
-N       = 1130
-
-for i in range(0,N):
-    r = Rmin + i*(Rmax-Rmin)/(N-1)
-    U_r = U(r, epsilon, sigma) - U(rcut, epsilon, sigma)
-    F_r = F(r, epsilon, sigma)
-    if r > rcut:
-        U_r = 0.0
-        F_r = 0.0
-    print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py b/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py
deleted file mode 100755
index 32147e444a..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py
+++ /dev/null
@@ -1,70 +0,0 @@
-#!/usr/bin/env python
-
-# Calculate a table of pairwise energies and forces between "INT" atoms
-# in the lipid membrane model described in 
-#   Brannigan et al, Phys Rev E, 72, 011915 (2005)
-# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2)
-# I realized later this is not what we want because although energy is conserved
-# all enrgies are shifted with respect to energies used in the Brannigan paper
-# (by 0.27 kCal/mole) and the later Watson JCP 2011 paper (by 0.224 kCal/mole).
-# (So don't use this.)
-
-# Calculate and print a
-
-def S(r, rc1, rc2, derivative=False):
-    """ 
-    Calculate the switching function S(r) which decays continuously
-    between 1 and 0 in the range from rc1 to rc2 (rc2>rc1):
-       S(r) = (rc2^2 - r^2)^2 * (rc2^2 + 2*r^2 - 3*rc1^2) / (rc2^2-rc1^2)^3
-    I'm using the same smoothing/switching cutoff function used by the CHARMM
-    force-fields.  (I'm even using the same code to implement it, taken 
-    from lammps charmm/coul/charmm pair style, rewritten in python.)
-
-    """
-    assert(rc2>rc1)
-    rsq           = r*r
-    rc1sq         = rc1*rc1
-    rc2sq         = rc2*rc2
-    denom_lj_inv  = (1.0 / ((rc2sq-rc1sq)*
-                            (rc2sq-rc1sq)*
-                            (rc2sq-rc1sq)))
-    if rsq > rc2sq:
-        return 0.0
-    elif rsq < rc1sq:
-        if derivative:
-            return 0.0
-        else:
-            return 1.0
-    else:
-        rc2sq_minus_rsq    = (rc2sq - rsq)
-        rc2sq_minus_rsq_sq = rc2sq_minus_rsq * rc2sq_minus_rsq
-        if derivative:
-            return (12.0 * rsq * rc2sq_minus_rsq * (rsq-rc1sq) * denom_lj_inv)
-        else:
-            return (rc2sq_minus_rsq_sq *
-                    (rc2sq + 2.0*rsq - 3.0*rc1sq) * denom_lj_inv)
-
-
-def U(r, eps, sigma):
-    return eps*   (0.4*pow((sigma/r),12) -   3.0*sigma*sigma/(r*r))
-
-def F(r, eps, sigma):
-    return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r))
-
-epsilon = 2.75/4.184 # kCal/mole
-sigma   = 7.5
-Rmin    = 0.02
-Rmax    = 22.6
-Rc1     = 22.0
-Rc2     = 22.5
-N       = 1130
-
-for i in range(0,N):
-    r = Rmin + i*(Rmax-Rmin)/(N-1)
-    U_r = U(r, epsilon, sigma)
-    F_r = F(r, epsilon, sigma)
-    # Multiply U(r) & F(r) by the smoothing/switch function
-    U_r = U_r * S(r, Rc1, Rc2)
-    F_r = U_r * S(r, Rc1, Rc2, True)  +  F_r * S(r, Rc1, Rc2, False)
-    print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/system.lt
deleted file mode 100644
index 82a5c6eae4..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/system.lt
+++ /dev/null
@@ -1,207 +0,0 @@
-# Description:
-
-# This example shows how to put a protein (inclusion) in a 
-# lipid bilayer mixture composed of two different lipids (DPPC and DLPC).
-# The DPPC lipid model is described here:
-#      G. Brannigan, P.F. Philips, and F.L.H. Brown,
-#      Physical Review E, Vol 72, 011915 (2005)
-# The protein model is described here:
-#      G. Bellesia, AI Jewett, and J-E Shea, 
-#      Protein Science, Vol19 141-154 (2010)
-# The new DLPC model is a truncated version of DPPC, 
-# (Its behaviour has not been rigorously tested.)
-# Note that 50%/50% mixtures of DPPC & DLPC are commonly used to 
-# build liposomes http://www.ncbi.nlm.nih.gov/pubmed/10620293
-
-# Note:
-#   This example may require additional features to be added to LAMMPS.
-# If LAMMPS complains about an "Invalid pair_style", then copy the code
-# in the "additional_lammps_code" directory into your LAMMPS "src" directory
-# and recompile LAMMPS.
-
-
-
-import "CGLipidBr2005.lt"
-
-using namespace CGLipidBr2005
-
-# The "= new random" syntax chooses one of several molecules at random
-
-lipids = new random([DPPC, DLPC], [0.5,0.5], 1234)    #"1234"=random_seed
-                    [13].move(7.5,    0,     0)
-                    [15].move(3.75, 6.49519, 0)  # <-- hexagonal lattice
-                     [2].rot(180, 1, 0, 0)       # <-- 2 monolayers
-
-# Move all the lipds up to the center of the box
-
-lipids[*][*][*].move(0,0,75.0)
-
-
-
-
-# Although this patch of lipids is not square or rectangular, (it looks 
-# like a parallelogram), this is no longer the case after rectangular
-# periodic boundary conditions are applied. (Check by visualising in VMD.)
-
-
-write_once("Data Boundary") {                                        
-  0        97.5         xlo xhi
-  0        97.42785792  ylo yhi
-  0        150.0        zlo zhi                                     
-}
-
-
-# A note on geometry:
-# We want to create a bilayer arranged in a hexagonal lattice consisting of
-#    13 rows     (each row is aligned with the x-axis)
-#    15 columns  (aligned at a 60 degree angle from the x axis)
-# The lattice spacing is 7.5 Angstroms.
-# When wrapped onto a rectangular box, the dimensions of the system are:
-#    13 * 7.5 Angstroms           in the X direction
-#    15 * 7.5*sqrt(3)/2 Angstroms in the Y direction
-
-
-
-
-
-
-
-# ------------------- protein inclusion ---------------------
-
-import "1beadProtSci2010.lt"
-
-using namespace 1beadProtSci2010
-
-protein = new 4HelixInsideOut
-
-protein.move(45.0, 25.98076211, 75.0)
-
-
-# Delete a hole in the membrane to create space for the protein.
-
-delete lipids[4][2][*]
-delete lipids[6][2][*]
-delete lipids[3-6][3][*]
-delete lipids[3-5][4][*]
-delete lipids[2-5][5][*]
-delete lipids[2][6][*]
-delete lipids[4][6][*]
-
-# Note: All atom types must include the full path (the name of
-# the namespace which defined them as well as the atom type name).
-# (This is because we are no longer inside that namespace.)
-
-
-write_once("In Settings") {
-
-  # -----------------------------------------------------------
-  # -------- interactions between protein and lipids ----------
-  # -----------------------------------------------------------
-
-  # Interactions between the protein and lipid atoms are usually
-  # determined by mixing rules.  (However this is not possible some 
-  # for atoms, such as the "int" atoms in the lipid model which 
-  # interact using -1/r^2 attraction.)  Mixing rules do not make
-  # sense for these atoms so we must explicitly define their 
-  # interaction with all other atoms.
-
-  # We want the hydrophobic interactions between hydrophobic residues in 
-  # the protein and beads the interior of the lipid to be energetically 
-  # similar to the attractive interactions between the lipid tails.
-  #
-  # Note: I made the width of the outward-facing protein beads slightly larger
-  # ("12.5") whenever they interact with the "tail" beads in each lipid
-  # (in order to make the protein wider there).
-  # This hopefully relieves some of the internal negative pressure in the center
-  # of the bilayer which can otherwise rip apart the protein or suck it into 
-  # the bilaer.  (This is a hack, and I'm not sure if it is necessary.
-  # For different protein or lipid models, you probably don't need this.)
-  #
-  #                  i                      j                   pairstylename                     eps   sig  K  L
-
-  pair_coeff @atom:CGLipidBr2005/tail      @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 0.1643 12.5 0.4 -1
-  pair_coeff @atom:CGLipidBr2005/int       @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1
-
-  # To help keep the protein from tilting 90 degrees and burying itself 
-  # within the lipid bilayer, we make the turn regions at either 
-  # end of the protein (strongly)  attracted to the head groups 
-  # of the lipid.  (In reality, they  would probably be attracted 
-  # to the water as well.)
-
-  pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 5.5 1 -1
-  pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 5.5 1 -1
-
-  # All other interactions between proteins and lipids are steric.
-
-  pair_coeff @atom:CGLipidBr2005/tail      @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-  pair_coeff @atom:CGLipidBr2005/tail      @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-
-  pair_coeff @atom:CGLipidBr2005/int       @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-  pair_coeff @atom:CGLipidBr2005/int       @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-
-  pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-  pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-
-  pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-  pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-
-
-  # -----------------------------------------------------------
-  # -------- Modifications to the protein model: --------------
-  # -----------------------------------------------------------
-  #
-  # Turn off attraction between the hydrophobic "@atom:sH" beads:
-  # (These beads are located in the outside of a trans-membrane protein.)
-
-  pair_coeff @atom:1beadProtSci2010/sH @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter  1.8065518 5.5 1 0
-
-  # (Why: These beads are only attracted to 
-  #       each other in an aqueous environment)
-
-  # ... and
-  # Turn ON attraction between the hydrophilic "@atom:sL" beads.
-  # (These beads are located in the interior of a trans-membrane protein.)
-
-  pair_coeff @atom:1beadProtSci2010/sL @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter  1.8065518 5.5 1 -1
-
-  # Why?
-  #   In reality, polar groups in the interior of trans-membrane 
-  # proteins do form hydrogen bonds with each other.  This was 
-  # absent from the original protein model because, in an aqueous 
-  # environment, these groups preferentially interact with the water.
-  #
-  # Why is this necessary?
-  #   Shouldn't attraction between lipid tails and the protein create
-  # an effective force which brings the hydrophilic beads together?
-  # (similar to the hydrophobic effect, but in reverse?).
-  # Answer:
-  #   Unlike an aqueous environment (~zero pressure, or +1atm), there is 
-  # a large negative pressure in the interior of some bilayer membrane 
-  # models (such as this one).  Without some kind of direct attraction 
-  # between interior residues, the protein will get pulled apart.
-  # (Perhaps the attractive force I am using is too strong?)
-
-}
-
-
-
-
-# Finally, we must combine the two force-field styles which were used for
-# the coarse-grained lipid and protein.  To do that, we write one last time 
-# to the "In Init" section.  When reading the "Init" section LAMMPS will 
-# read these commands last and this will override any earlier settings.
-
-write_once("In Init") {
-  # -- These styles override earlier settings --
-  units           real
-  atom_style      full
-  # (Hybrid force field styles were used for portability.)
-  bond_style      hybrid harmonic
-  angle_style     hybrid cosine/delta harmonic
-  dihedral_style  hybrid fourier
-  improper_style  none
-  pair_style  hybrid table linear 1130 lj/charmm/coul/charmm/inter es4k4l 14.5 15
-  pair_modify     mix arithmetic
-  special_bonds   lj 0.0 0.0 1.0   # turn off pairs if "less than 3 bonds"
-}
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/table_int.dat b/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/table_int.dat
deleted file mode 100644
index b0d651d67f..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/table_int.dat
+++ /dev/null
@@ -1,1139 +0,0 @@
-# Table for the INT-INT interaction from
-# Brannigan et al, Phys Rev E, 72, 011915 (2005)
-# This table contains 
-# i r_i  U(r_i)  -dU/dr|r_i
-#   where U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2)
-
-INT
-N 1130
-
-1 0.02 2.0331818401e+30 1.21990910406e+33
-2 0.04 4.9638228518e+26 1.48914685554e+29
-3 0.06 3.82579033251e+24 7.65158066501e+26
-4 0.08 1.21187081343e+23 1.81780622014e+25
-5 0.1 8.32791281704e+21 9.99349538045e+23
-6 0.12 9.34030842897e+20 9.34030842897e+22
-7 0.14 1.46892540453e+20 1.25907891817e+22
-8 0.16 2.95866897809e+19 2.21900173357e+21
-9 0.18 7.19889946863e+18 4.79926631242e+20
-10 0.2 2.0331818401e+18 1.21990910406e+20
-11 0.22 6.47834392264e+17 3.53364213962e+19
-12 0.24 2.28034873754e+17 1.14017436877e+19
-13 0.26 8.72681951932e+16 4.02776285507e+18
-14 0.28 3.58624366341e+16 1.53696157003e+18
-15 0.3 1.56704372019e+16 6.26817488078e+17
-16 0.32 7.2233129348e+15 2.70874235055e+17
-17 0.34 3.48970861422e+15 1.23166186384e+17
-18 0.36 1.75754381558e+15 5.85847938527e+16
-19 0.38 9.18613895646e+14 2.90088598625e+16
-20 0.4 4.96382285179e+14 1.48914685554e+16
-21 0.42 2.76404230108e+14 7.89726371739e+15
-22 0.44 1.58162693423e+14 4.31352800247e+15
-23 0.46 9.27773983256e+13 2.42027995633e+15
-24 0.48 5.56725765996e+13 1.391814415e+15
-25 0.5 3.41111308981e+13 8.18667141564e+14
-26 0.52 2.13057117167e+13 4.91670270393e+14
-27 0.54 1.35459994024e+13 3.0102220895e+14
-28 0.56 8.75547769351e+12 1.87617379153e+14
-29 0.58 5.74645813711e+12 1.18892237325e+14
-30 0.6 3.8257903322e+12 7.65158066491e+13
-31 0.62 2.58128463312e+12 4.99603477424e+13
-32 0.64 1.7635041342e+12 3.30657025205e+13
-33 0.66 1.21901470178e+12 2.21639036726e+13
-34 0.68 8.51979641904e+11 1.50349348607e+13
-35 0.7 6.0167184547e+11 1.0314374497e+13
-36 0.72 4.29087845387e+11 7.15146409276e+12
-37 0.74 3.08855637556e+11 5.00846980094e+12
-38 0.76 2.24270970425e+11 3.54112058818e+12
-39 0.78 1.64210505205e+11 2.52631546702e+12
-40 0.8 1.2118708117e+11 1.81780621971e+12
-41 0.82 90109367359.1 1.31867367068e+12
-42 0.84 67481501334.4 9.64021449503e+11
-43 0.86 50880896383.4 7.09965997788e+11
-44 0.88 38613938681.2 5.26553710913e+11
-45 0.9 29486692086.8 3.93155896009e+11
-46 0.92 22650731882.4 2.95444330322e+11
-47 0.94 17498544395.3 2.23385674464e+11
-48 0.96 13591937526.4 1.69899220331e+11
-49 0.98 10612635712.6 1.29950642555e+11
-50 1.0 8327912706.34 99934953582.6
-51 1.02 6566502316.69 77252969474.2
-52 1.04 5201589672.36 60018343356.8
-53 1.06 4138717434.11 46853405843.3
-54 1.08 3307128665.58 36745874940.0
-55 1.1 2653529579.27 28947596241.1
-56 1.12 2137567708.15 22902511945.9
-57 1.14 1728534024.3 18195095739.0
-58 1.16 1402943799.0 14513212422.1
-59 1.18 1142752163.37 11621209113.9
-60 1.2 934030766.093 9340308300.6
-61 1.22 765981286.774 7534242773.65
-62 1.24 630196371.787 6098675145.29
-63 1.26 520103253.414 4953364870.6
-64 1.28 430542934.103 4036340534.04
-65 1.3 357450462.101 3299543229.91
-66 1.32 297610947.802 2705554551.18
-67 1.34 248472587.186 2225128105.44
-68 1.36 208002782.573 1835319108.76
-69 1.38 174576985.011 1518061159.35
-70 1.4 146892484.084 1259078837.33
-71 1.42 123901294.937 1047053582.16
-72 1.44 104757721.536 872981382.419
-73 1.46 88777241.639 729676313.267
-74 1.48 75404158.02 611385405.387
-75 1.5 64186061.7033 513488820.507
-76 1.52 54753607.1486 432265633.695
-77 1.54 46804443.7318 364710253.134
-78 1.56 40090410.0598 308388060.159
-79 1.58 34407297.9713 261321529.95
-80 1.6 29586646.6744 221900119.2
-81 1.62 25489145.661 188808745.634
-82 1.64 21999316.2868 160970856.824
-83 1.66 19021212.5921 137502982.517
-84 1.68 16474936.8715 117678352.86
-85 1.7 14293808.3245 100897694.735
-86 1.72 12422056.6082 86665727.6626
-87 1.74 10812938.3788 74572197.8496
-88 1.76 9427195.57103 64276535.39
-89 1.78 8231790.46096 55495411.7777
-90 1.8 7198865.45512 47992625.088
-91 1.82 6304885.77339 41570857.9644
-92 1.84 5529931.32911 36064946.1544
-93 1.86 4857110.59557 31336368.341
-94 1.88 4272074.43377 27268725.7382
-95 1.9 3762612.01167 23764025.6584
-96 1.92 3318314.28383 20739619.609
-97 1.94 2930293.18879 18125675.4316
-98 1.96 2590946.89128 15863086.114
-99 1.98 2293763.15199 13901736.4186
-100 2.0 2033154.33079 12199063.3122
-101 2.02 1804318.68586 10718858.1296
-102 2.04 1603123.57305 9430268.02169
-103 2.06 1426006.91783 8306962.01537
-104 2.08 1269893.96121 7326433.30293
-105 2.1 1132126.79514 6469414.48445
-106 2.12 1010404.62602 5719386.63441
-107 2.14 902733.052344 5062166.44376
-108 2.16 807380.928986 4485558.44681
-109 2.18 722843.627253 3979061.59742
-110 2.2 647811.695319 3533621.30686
-111 2.22 581144.085827 3141419.57242
-112 2.24 521845.251959 2795697.07302
-113 2.26 469045.525153 2490602.13576
-114 2.28 421984.280794 2221062.32522
-115 2.3 379995.475978 1982675.10836
-116 2.32 342495.208369 1771614.62868
-117 2.34 308970.999537 1584552.10475
-118 2.36 278972.551763 1418587.76828
-119 2.38 252103.765513 1271192.59046
-120 2.4 228015.837009 1140158.32224
-121 2.42 206401.282366 1023554.60663
-122 2.44 186988.75765 919692.114521
-123 2.46 169538.563484 827090.818108
-124 2.48 153838.739168 744452.651831
-125 2.5 139701.665073 670637.92543
-126 2.52 126961.103835 604644.949624
-127 2.54 115469.620781 545592.416037
-128 2.56 105096.332511 492704.141327
-129 2.58 95724.9397832 445295.843157
-130 2.6 87252.0069441 402763.664479
-131 2.62 79585.4554502 364574.203947
-132 2.64 72643.2434671 330255.845328
-133 2.66 66352.2073932 299391.208536
-134 2.68 60647.0444312 271610.570248
-135 2.7 55469.4181565 246586.123584
-136 2.72 50767.1714483 224026.964698
-137 2.74 46493.633237 203674.709811
-138 2.76 42607.0073083 185299.659567
-139 2.78 39069.8329526 168697.439095
-140 2.8 35848.5085794 153686.051901
-141 2.82 32912.8705664 140103.294183
-142 2.84 30235.8206098 127804.483324
-143 2.86 27792.9956998 116660.460548
-144 2.88 25562.4755962 106555.833042
-145 2.9 23524.5233195 97387.4254387
-146 2.92 21661.3547409 89062.9145204
-147 2.94 19956.9338374 81499.6244039
-148 2.96 18396.7906059 74623.4624292
-149 2.98 16967.8589974 68367.9785194
-150 3.0 15658.3325568 62673.5329856
-151 3.02 14457.5357325 57486.5596649
-152 3.04 13355.809067 52758.912937
-153 3.06 12344.4066925 48447.2886046
-154 3.08 11415.4047444 44512.7098736
-155 3.1 10561.6194689 40920.0707567
-156 3.12 9776.5339459 37637.7301715
-157 3.14 9054.23247117 34637.1508274
-158 3.16 8389.34175838 31892.5777179
-159 3.18 7776.97821258 29380.7516608
-160 3.2 7212.7006167 27080.6538766
-161 3.22 6692.4676457 24973.2780793
-162 3.24 6212.59969004 23041.4269669
-163 3.26 5769.74452856 21269.5303734
-164 3.28 5360.84644195 19643.4826615
-165 3.3 4983.1184041 18150.4972204
-166 3.32 4634.01702836 16778.97618
-167 3.34 4311.21998136 15518.393672
-168 3.36 4012.60560869 14359.191159
-169 3.38 3736.23454428 13292.6835236
-170 3.4 3480.33310029 12310.9747549
-171 3.42 3243.27825585 11406.8822043
-172 3.44 3023.58408279 10573.8684961
-173 3.46 2819.88946345 9805.98028003
-174 3.48 2630.94697101 9097.79310596
-175 3.5 2455.61279669 8444.36177626
-176 3.52 2292.83761972 7841.17560602
-177 3.54 2141.65832756 7284.11808108
-178 3.56 2001.19050257 6769.43046025
-179 3.58 1870.62160083 6293.67891689
-180 3.6 1749.20475558 5853.72485855
-181 3.62 1636.25314534 5446.69810179
-182 3.64 1531.13487237 5069.97261409
-183 3.66 1433.26830277 4721.1445646
-184 3.68 1342.11782445 4398.01245332
-185 3.7 1257.18998347 4098.55911171
-186 3.72 1178.02996319 3820.93539003
-187 3.74 1104.21837425 3563.44536511
-188 3.76 1035.36832639 3324.53291993
-189 3.78 971.122756088 3102.76956138
-190 3.8 911.151986554 2896.84335615
-191 3.82 855.151498616 2705.54887715
-192 3.84 802.83989347 2527.77806329
-193 3.86 753.957029799 2362.51190574
-194 3.88 708.262319576 2208.81288195
-195 3.9 665.533168297 2065.81806693
-196 3.92 625.563546756 1932.73285812
-197 3.94 588.162682667 1808.82525631
-198 3.96 553.153861545 1693.42065104
-199 3.98 520.373327227 1585.89706361
-200 4.0 489.669273313 1485.68080556
-201 4.02 460.900917596 1392.24251449
-202 4.04 433.937652306 1305.09353282
-203 4.06 408.6582636 1223.78259822
-204 4.08 384.950214367 1147.89281764
-205 4.1 362.708984933 1077.03889938
-206 4.12 341.837466738 1010.86461999
-207 4.14 322.245404503 949.040505266
-208 4.16 303.848882793 891.261706073
-209 4.18 286.569853265 837.246052066
-210 4.2 270.33569919 786.732267446
-211 4.22 255.078834164 739.47833469
-212 4.24 240.736332164 695.259993326
-213 4.26 227.249586386 653.869362042
-214 4.28 214.563994495 615.113673492
-215 4.3 202.628668126 578.814112106
-216 4.32 191.396164684 544.804746089
-217 4.34 180.822239621 512.931545605
-218 4.36 170.865617553 483.051479815
-219 4.38 161.487780703 455.031686127
-220 4.4 152.652773286 428.748705595
-221 4.42 144.327020575 404.087778912
-222 4.44 136.479161479 380.942197972
-223 4.46 129.07989358 359.212708377
-224 4.48 122.101829632 338.806958688
-225 4.5 115.519364658 319.638992577
-226 4.52 109.308552789 301.628780369
-227 4.54 103.446993117 284.701786758
-228 4.56 97.9137238447 268.788571763
-229 4.58 92.6891241175 253.824422244
-230 4.6 87.7548229339 239.749011508
-231 4.62 83.0936146036 226.506084761
-232 4.64 78.6893802546 214.043168343
-233 4.66 74.5270149351 202.31130085
-234 4.68 70.5923598871 191.264784422
-235 4.7 66.8721396072 180.860954593
-236 4.72 63.353903336 171.05996726
-237 4.74 60.0259706488 161.824601429
-238 4.76 56.8773808439 153.120076496
-239 4.78 53.8978458491 144.913882966
-240 4.8 51.0777063884 137.175625538
-241 4.82 48.4078911713 129.876877635
-242 4.84 45.8798788842 122.991046476
-243 4.86 43.485662782 116.493247913
-244 4.88 41.2177176913 110.360190267
-245 4.9 39.0689692529 104.570066494
-246 4.92 37.0327652428 99.1024540566
-247 4.94 35.102848823 93.9382219092
-248 4.96 33.2733335874 89.05944408
-249 4.98 31.5386802724 84.4493193479
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-959 19.18 -0.0824087356692 -0.0314369167774
-960 19.2 -0.0817809791782 -0.0313388004388
-961 19.22 -0.0811551809338 -0.031241091776
-962 19.24 -0.0805313328034 -0.0311437886765
-963 19.26 -0.079909426697 -0.031046889041
-964 19.28 -0.079289454566 -0.030950390783
-965 19.3 -0.0786714084036 -0.0308542918291
-966 19.32 -0.0780552802445 -0.0307585901186
-967 19.34 -0.0774410621642 -0.0306632836034
-968 19.36 -0.0768287462793 -0.0305683702482
-969 19.38 -0.0762183247467 -0.0304738480301
-970 19.4 -0.0756097897639 -0.0303797149388
-971 19.42 -0.0750031335683 -0.0302859689762
-972 19.44 -0.0743983484373 -0.0301926081566
-973 19.46 -0.0737954266876 -0.0300996305063
-974 19.48 -0.0731943606756 -0.0300070340638
-975 19.5 -0.0725951427967 -0.0299148168796
-976 19.52 -0.071997765485 -0.0298229770161
-977 19.54 -0.0714022212134 -0.0297315125477
-978 19.56 -0.0708085024932 -0.0296404215602
-979 19.58 -0.0702166018738 -0.0295497021514
-980 19.6 -0.0696265119425 -0.0294593524306
-981 19.62 -0.0690382253245 -0.0293693705184
-982 19.64 -0.0684517346822 -0.0292797545471
-983 19.66 -0.0678670327154 -0.0291905026603
-984 19.68 -0.0672841121609 -0.0291016130126
-985 19.7 -0.0667029657922 -0.0290130837702
-986 19.72 -0.0661235864195 -0.02892491311
-987 19.74 -0.0655459668893 -0.0288370992202
-988 19.76 -0.0649701000843 -0.0287496402998
-989 19.78 -0.0643959789228 -0.0286625345588
-990 19.8 -0.0638235963592 -0.028575780218
-991 19.82 -0.0632529453832 -0.0284893755087
-992 19.84 -0.0626840190197 -0.0284033186731
-993 19.86 -0.0621168103288 -0.0283176079638
-994 19.88 -0.0615513124053 -0.0282322416441
-995 19.9 -0.0609875183786 -0.0281472179874
-996 19.92 -0.0604254214128 -0.0280625352778
-997 19.94 -0.0598650147059 -0.0279781918096
-998 19.96 -0.0593062914901 -0.027894185887
-999 19.98 -0.0587492450313 -0.0278105158248
-1000 20.0 -0.0581938686292 -0.0277271799475
-1001 20.02 -0.0576401556166 -0.0276441765898
-1002 20.04 -0.0570880993599 -0.0275615040963
-1003 20.06 -0.056537693258 -0.0274791608214
-1004 20.08 -0.0559889307431 -0.0273971451294
-1005 20.1 -0.0554418052798 -0.0273154553941
-1006 20.12 -0.0548963103651 -0.0272340899992
-1007 20.14 -0.0543524395283 -0.0271530473379
-1008 20.16 -0.0538101863307 -0.027072325813
-1009 20.18 -0.0532695443654 -0.0269919238365
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-1012 20.24 -0.0516572222695 -0.0267526194605
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-1014 20.28 -0.0505902809917 -0.0265946522621
-1015 20.3 -0.0500591736373 -0.026516134754
-1016 20.32 -0.0495296335436 -0.0264379259393
-1017 20.34 -0.0490016545518 -0.0263600243033
-1018 20.36 -0.0484752305336 -0.0262824283405
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-1021 20.42 -0.0469052274841 -0.0260514595684
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-1042 20.84 -0.0362921250596 -0.0245080630453
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-1044 20.88 -0.0353146174863 -0.0243674952592
-1045 20.9 -0.0348279668369 -0.0242976142701
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-1072 21.44 -0.0221987503655 -0.0225076896791
-1073 21.46 -0.021749225623 -0.0224448236465
-1074 21.48 -0.0213009558606 -0.0223821914788
-1075 21.5 -0.020853936412 -0.02231979209
-1076 21.52 -0.0204081626323 -0.0222576244002
-1077 21.54 -0.0199636298985 -0.0221956873354
-1078 21.56 -0.0195203336085 -0.0221339798275
-1079 21.58 -0.0190782691821 -0.0220725008144
-1080 21.6 -0.0186374320597 -0.02201124924
-1081 21.62 -0.0181978177032 -0.0219502240539
-1082 21.64 -0.0177594215953 -0.0218894242115
-1083 21.66 -0.0173222392394 -0.0218288486741
-1084 21.68 -0.0168862661598 -0.0217684964086
-1085 21.7 -0.0164514979014 -0.0217083663878
-1086 21.72 -0.0160179300295 -0.0216484575898
-1087 21.74 -0.0155855581298 -0.0215887689986
-1088 21.76 -0.0151543778082 -0.0215292996039
-1089 21.78 -0.014724384691 -0.0214700484006
-1090 21.8 -0.0142955744243 -0.0214110143895
-1091 21.82 -0.0138679426741 -0.0213521965765
-1092 21.84 -0.0134414851265 -0.0212935939733
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-1094 21.88 -0.0125920754809 -0.0211770304692
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-1096 21.92 -0.0117473113675 -0.0210613160772
-1097 21.94 -0.0113266608076 -0.021003774884
-1098 21.96 -0.0109071589762 -0.0209464430823
-1099 21.98 -0.0104888016947 -0.0208893197208
-1100 22.0 -0.010071584804 -0.0208324038534
-1101 22.02 -0.00965550416359 -0.0207756945391
-1102 22.04 -0.0092405556517 -0.020719190842
-1103 22.06 -0.00882673516534 -0.0206628918315
-1104 22.08 -0.00841403862003 -0.0206067965819
-1105 22.1 -0.0080024619498 -0.0205509041723
-1106 22.12 -0.00759200110698 -0.0204952136871
-1107 22.14 -0.00718265206222 -0.0204397242155
-1108 22.16 -0.00677441080431 -0.0203844348517
-1109 22.18 -0.00636727334011 -0.0203293446947
-1110 22.2 -0.00596123569445 -0.0202744528484
-1111 22.22 -0.00555629391005 -0.0202197584216
-1112 22.24 -0.00515244404737 -0.0201652605278
-1113 22.26 -0.00474968218459 -0.0201109582853
-1114 22.28 -0.00434800441746 -0.0200568508172
-1115 22.3 -0.00394740685922 -0.0200029372512
-1116 22.32 -0.00354788564052 -0.0199492167196
-1117 22.34 -0.0031494369093 -0.0198956883597
-1118 22.36 -0.00275205683071 -0.0198423513132
-1119 22.38 -0.00235574158704 -0.0197892047262
-1120 22.4 -0.00196048737759 -0.0197362477497
-1121 22.42 -0.00156629041861 -0.0196834795391
-1122 22.44 -0.00117314694319 -0.0196308992543
-1123 22.46 -0.000781053201174 -0.0195785060596
-1124 22.48 -0.000390005459079 -0.019526299124
-1125 22.5 0.0 -0.0194742776206
-1126 22.52 0.0 0.0
-1127 22.54 0.0 0.0
-1128 22.56 0.0 0.0
-1129 22.58 0.0 0.0
-1130 22.6 0.0 0.0
diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/run.in.min b/tools/moltemplate/examples/CG_biomolecules/membrane+protein/run.in.min
deleted file mode 100644
index fb2d3ddd87..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/run.in.min
+++ /dev/null
@@ -1,35 +0,0 @@
-# -------- REQUIREMENTS: ---------
-# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# 2) It also may require additional features and bug fixes for LAMMPS.
-#   So, after typing "make yes-user-misc" in to the shell, ...
-#   be sure to download and copy the "additional_lammps_code" from 
-#   http://moltemplate.org     (upper-left corner menu)
-# 3) Unpack it
-# 4) copy the .cpp and .h files to the src folding of your lammps installation.
-# 5) Compile LAMMPS.
-#
-# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style"
-# then you made a mistake in the instructions above.
-
-
-
-# -- Init section --
-
-include system.in.init
-
-# -- Atom definition section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run section --
-
-dump            1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
-
-minimize 1.0e-5 1.0e-7 500 2000
-
-write_restart  system_after_min.rst
diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/run.in.npt b/tools/moltemplate/examples/CG_biomolecules/membrane+protein/run.in.npt
deleted file mode 100644
index 2dc4bbe035..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/run.in.npt
+++ /dev/null
@@ -1,65 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, or run it using ./README_sh.)
-#
-# -------- REQUIREMENTS: ---------
-# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# 2) It also may require additional features and bug fixes for LAMMPS.
-#   So, after typing "make yes-user-misc" in to the shell, ...
-#   be sure to download and copy the "additional_lammps_code" from 
-#   http://moltemplate.org     (upper-left corner menu)
-# 3) Unpack it
-# 4) copy the .cpp and .h files to the src folding of your lammps installation.
-# 5) Compile LAMMPS.
-#
-# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style"
-# then you made a mistake in the instructions above.
-#
-
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-#minimize 1.0e-5 1.0e-7 500 2000
-
-timestep      10.0  # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs
-dump          1 all custom 10000 traj_npt.lammpstrj id mol type x y z ix iy iz
-
-
-thermo_style  custom step temp pe etotal vol epair ebond eangle
-thermo        1000  # time interval for printing out "thermo" data
-
-
-fix fxlan all langevin  300.0 300.0  120 48279
-fix fxnph all nph x 0 0 1000 y 0 0 1000 couple xy
-
-
-# Note: The temperature 300.0 K corresponds to 0.907033536873*epsilon
-#        (for the "epsilon" used by the coarse-grained lipid), and
-#       to 0.33*epsilon (for the "epsilon" used in the coarse-grained protein)
-# Note: The langevin damping parameter "120" corresponds to 
-#       the 0.12ps damping time used in Watson et. al JCP 2011.
-# Note: We maintain the system system at constant (zero) tention 
-#       using a barostat damping parameter Pdamp=1000 ("0 0 1000")
-
-
-# optional (not sure if this helps):
-# balance x uniform y uniform
-
-
-run           100000
-
-write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/run.in.nvt b/tools/moltemplate/examples/CG_biomolecules/membrane+protein/run.in.nvt
deleted file mode 100644
index c9195b4e62..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/run.in.nvt
+++ /dev/null
@@ -1,71 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, or run it using ./README_sh.)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-#
-# -------- LAMMPS REQUIREMENTS: ---------
-# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# 2) It also may require additional features and bug fixes for LAMMPS.
-#   So, after typing "make yes-user-misc" in to the shell, ...
-#   be sure to download and copy the "additional_lammps_code" from 
-#   http://moltemplate.org     (upper-left corner menu)
-# 3) Unpack it
-# 4) copy the .cpp and .h files to the src folding of your lammps installation.
-# 5) Compile LAMMPS.
-#
-# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style"
-# then you made a mistake in the instructions above.
-#
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       system_after_npt.data
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-
-timestep      10.0  # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs
-dump          1 all custom 10000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-
-thermo_style  custom step temp pe etotal vol epair ebond eangle
-thermo        1000  # time interval for printing out "thermo" data
-
-
-fix fxlan all langevin 300.0 300.0 120 48279
-fix fxnve all nve
-
-# Note: The energy scale "epsilon" = 2.75kJ/mole = 330.7485200981 Kelvin*kB.
-#       So a temperature of 300.0 Kelvin corresponds to 0.907033536873*epsilon.
-# Note: The langevin damping parameter "120" corresponds to 
-#       the 0.12ps damping time used in Watson et. al JCP 2011.
-
-#restart       500000
-
-run           10000000
-
-
-write_data   system_after_nvt.data
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.)
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/README.TXT b/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/README.TXT
deleted file mode 100644
index 1bf9d00b99..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/README.TXT
+++ /dev/null
@@ -1,33 +0,0 @@
-Note:
-   This example may require additional features to be added to LAMMPS.
-If LAMMPS complains about an "Invalid pair_style", then copy the code
-in the "additional_lammps_code" directory into your LAMMPS "src" directory
-and recompile LAMMPS.
-
------ Description --------
-
-This example contains an implementation of the DPPC lipid bilayer described in:
-     G. Brannigan, P.F. Philips, and F.L.H. Brown,
-     Physical Review E, Vol 72, 011915 (2005)
-and:
-     M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown
-     J. Chem. Phys. 135, 244701 (2011)
-
-As in Watson(JCP 2011), rigid bond-length constraints 
-have been replaced by harmonic bonds. 
-
-A truncated version of this lipid (named "DLPC") has also been added.
-Unlike the original "DPPC" molecule model, "DLPC" has not been carefully
-parameterized to reproduce the correct behavior in a lipid bilayer.
-
-
--------------
-
-Instructions on how to build LAMMPS input files and 
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step2)
-README_run.sh
diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/README_run.sh b/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/README_run.sh
deleted file mode 100755
index 9598e3b08d..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/README_run.sh
+++ /dev/null
@@ -1,33 +0,0 @@
-# --- Running LAMMPS ---
-#  -- Prerequisites: --
-# The "run.in.nvt" file is a LAMMPS input script containing
-# references to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data, and table_int.dat
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_linux" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_linux -i run.in.npt  # Run a simulation at constant pressure (tension)
-
-#or 
-
-lmp_linux -i run.in.nvt  # Run a simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation are ignored when beginning the simulation at constant volume.
-#       This can be fixed.  Read "run.in.nvt" for equilibration instructions.)
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_linux -i run.in.npt
-#or
-#mpirun -np 4 lmp_linux -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/README_setup.sh b/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/README_setup.sh
deleted file mode 100755
index abf2fce64b..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/README_setup.sh
+++ /dev/null
@@ -1,28 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # The "table_int.dat" file contains tabular data for the lipid INT-INT atom 
-  # 1/r^2 interaction.  We need it too. (This slows down the simulation by x2,
-  # so I might look for a way to get rid of it later.)
-  cp -f table_int.dat ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/README_visualize.txt b/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/images/DLPC.jpg b/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/images/DLPC.jpg
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diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/images/DPPC+DLPC_bilayer32x37_t=0ps_no_pbc_LR.jpg b/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/images/DPPC+DLPC_bilayer32x37_t=0ps_no_pbc_LR.jpg
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diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/moltemplate_files/CGLipidBr2005Orig.lt b/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/moltemplate_files/CGLipidBr2005Orig.lt
deleted file mode 100644
index 242ec243dd..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/moltemplate_files/CGLipidBr2005Orig.lt
+++ /dev/null
@@ -1,191 +0,0 @@
-# Note:
-#
-#    This example may require additional features to be added to LAMMPS.  If
-# LAMMPS complains about an "Invalid pair_style", then download copy the
-# "additional_lammps_code" from moltemplate.org, unpack it into your LAMMPS
-# "src" directory and recompile LAMMPS.
-#
-# -------- Description --------
-#
-# This example contains an implementation of the DPPC lipid bilayer described in
-#      G. Brannigan, P.F. Philips, and F.L.H. Brown,
-#      Physical Review E, Vol 72, 011915 (2005)
-# and:
-#      M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown
-#      J. Chem. Phys. 135, 244701 (2011)
-#
-# As in Watson(JCP 2011), rigid bond-length constraints have been replaced 
-# by harmonic bonds.
-#
-# --- DLPC lipids ---
-#   A truncated version of the DPPC lipid (named "DLPC") has also been added.
-# Unlike the original "DPPC" molecule model, "DLPC" has not been carefully
-# parameterized to reproduce the correct behavior in a lipid bilayer/mixture.
-# (You may need to stiffen the bond-angle forces to make it behave correctly,
-#  but I did not do this here.)
-#
-#   Units:
-#
-# The "epsilon" parameter in their model is approximately 2.75 kJ/mole
-#     ( = 0.657265774378585 kCal/mole, using 1kCal=4.184kJ)
-# The "sigma" parameter corresponds to 7.5 angstroms.
-#
-#
-# The new DLPC model is a truncated version of DPPC, 
-# (Its behaviour has not been rigorously tested.)
-
-
-CGLipidBr2005 {
-
-
-  write_once("In Init") {
-    # -- Default styles for "CGLipidBr2005" --
-    units           real
-    atom_style      full
-    # (Hybrid force field styles were used for portability.)
-    bond_style      hybrid harmonic
-    angle_style     hybrid cosine/delta
-    dihedral_style  none
-    improper_style  none
-    pair_style  hybrid table linear 1130 &
-                lj/charmm/coul/charmm/inter es4k4l 14.5 15
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 1.0   # turn off pairs if "less than 3 bonds"
-
-    neighbor 2.0 multi  # <- perhaps unnecessary
-    communicate multi   # <- perhaps unnecessary
-  }
-
-
-  DPPC {
-    write("Data Atoms") {
-      $atom:h  $mol:. @atom:head     0.0  0.00  0.00  33.75 # DPPC head atom
-      $atom:i  $mol:. @atom:../int   0.0 -1.00  0.00  26.25
-      $atom:t1 $mol:. @atom:../tail  0.0  1.00  0.00  18.75
-      $atom:t2 $mol:. @atom:../tail  0.0 -1.00  0.00  11.25
-      $atom:t3 $mol:. @atom:../tail  0.0  1.00  0.00   3.75
-    }
-    write("Data Bonds") {
-      $bond:b1    @bond:../backbone   $atom:h  $atom:i
-      $bond:b2    @bond:../backbone   $atom:i  $atom:t1
-      $bond:b3    @bond:../backbone   $atom:t1 $atom:t2
-      $bond:b4    @bond:../backbone   $atom:t2 $atom:t3
-    }
-    write("Data Angles") {
-      $angle:a1   @angle:../backbone  $atom:h   $atom:i   $atom:t1
-      $angle:a2   @angle:../backbone  $atom:i   $atom:t1  $atom:t2
-      $angle:a3   @angle:../backbone  $atom:t1  $atom:t2  $atom:t3
-    }
-
-    # Define properties of the local (lipid-specific) atom:head type atom:
-    write_once("Data Masses") {
-      @atom:head  200.0
-    }
-    write_once("In Settings") {
-      pair_coeff @atom:head @atom:head   lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-      pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-    }
-
-  } #DPPC
-
-
-  DLPC {
-    write("Data Atoms") {
-      $atom:h  $mol:. @atom:head     0.0  0.00  0.00  30.00 # DLPC head atom
-      $atom:i  $mol:. @atom:../int   0.0 -1.00  0.00  22.50
-      $atom:t1 $mol:. @atom:../tail  0.0  1.00  0.00  15.00
-      $atom:t2 $mol:. @atom:../tail  0.0 -1.00  0.00   7.50
-    }
-    write("Data Bonds") {
-      $bond:b1    @bond:../backbone   $atom:h  $atom:i
-      $bond:b2    @bond:../backbone   $atom:i  $atom:t1
-      $bond:b3    @bond:../backbone   $atom:t1 $atom:t2
-    }
-    write("Data Angles") {
-      $angle:a1   @angle:../backbone  $atom:h   $atom:i   $atom:t1
-      $angle:a2   @angle:../backbone  $atom:i   $atom:t1  $atom:t2
-    }
-    # Define properties of the local (lipid-specific) atom:head type atom:
-    write_once("Data Masses") {
-      @atom:head  200.0
-    }
-    write_once("In Settings") {
-      pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-      pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-    }
-  } #DLPC
-
-
-  # Particles shared by all lipid types
-  write_once("Data Masses") {
-    @atom:int     200.0
-    @atom:tail    200.0
-    @atom:head    200.0  #<- Default head type.  We may override it later.
-  }
-
-  write_once("In Settings") {
-    # -- Default settings/parameters for "CGLipidBr2005" --
-    # (Hybrid bond & angle styles were used for portability.)
-
-    #  As in Watson(JCP 2011), rigid bond-length constraints 
-    #  have been replaced by harmonic bonds.
-    #  The k_theta parameter should lie in between 5*epsilon and 10*epsilon.
-    bond_coeff   @bond:backbone   harmonic     116.847 7.5 #<--2*5000*eps/sig^2
-  }
-
-  write_once("In Settings") {
-    angle_coeff  @angle:backbone  cosine/delta  4.60086042   180 #<--  7*eps
-    #angle_coeff  @angle:backbone  cosine/delta   6.57265774   180 #<-- 10*eps
-  }
-
-  write_once("In Settings") {
-
-    # The interaction of "atom:int" with other "atom:int" atoms is given by
-    # epsilon*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2), shifted and cutoff at 
-    # r=3*sigma.  This was implemented using pair_style table.
-    # Unfortunately, mixing lj/charmm and "table" pair styles in the same
-    # simulation is very inneficient.
-
-  pair_coeff @atom:int  @atom:int  table  table_int.dat  INT
-
-    # The interaction of tail beads with eachother is given by the formula below
-    # and with other atoms ...using Lorenz-Berthelot and "repulsive wins" rules:
-    # epsilon*(0.4*(sigma/r)^12 - 1.0*(sigma/r)^6),
-  pair_coeff @atom:tail @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1
-  pair_coeff @atom:int  @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1
-
-    # The interaction of head beads which all other beads is given by:
-    # epsilon*(0.4*(sigma/r)^12 - 0.0*(sigma/r)^6),
-
-  pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-  pair_coeff @atom:int  @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-
-
-  }  # write_once("In Settings")
-
-  # Note: I divided epsilon by 4 to get "0.1643" because we are using the 
-  # "es4k4l" coeffstyle, corresponding to U(r)=eps(4*K*(s/r)^12 + 4*L*(s/r)^6)
-  # (The "es4k4l" coeffstyle is the default.) Using this convention makes it
-  # easier to mix this coarse-grained lipid model with other molecular models.
-
-
-
-} # CGLipidBr2005
-
-
-
-
-
-
-
-
-# Note: This example has not been optimized for speed.
-#
-# Unfortunately, using both lj/charmm and "table" pair styles in the same
-# simulation seems to be very inneficient.  (The simulation is twice as slow
-# as using only the "lj/charmm" pair styles for every pairwise interaction, 
-# ...and about 25% slower than using "table" for every pairwise interaction.
-# However the lennard-jones pair styles support mixing, so we use them to
-# make it easier to run these molecules with other molecules which don't use
-# pair_table.  I felt that portability was worth the extra 25% slow down.)
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/moltemplate_files/calc_table/calc_table.py b/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/moltemplate_files/calc_table/calc_table.py
deleted file mode 100755
index 0d09e4d02e..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/moltemplate_files/calc_table/calc_table.py
+++ /dev/null
@@ -1,29 +0,0 @@
-#!/usr/bin/env python
-
-# Calculate a table of pairwise energies and forces between "INT" atoms
-# in the lipid membrane model described in 
-#   Brannigan et al, Phys Rev E, 72, 011915 (2005)
-# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2)
-# However it is truncated at rc2 = 22.5 (shifted upwards to maintain continuity)
-
-def U(r, eps, sigma):
-    return eps*   (0.4*pow((sigma/r),12)  -  3.0*sigma*sigma/(r*r))
-def F(r, eps, sigma):
-    return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r))
-
-epsilon = 2.75/4.184 # kCal/mole
-sigma   = 7.5
-Rmin    = 0.02
-Rmax    = 22.6
-rcut    = 22.5
-N       = 1130
-
-for i in range(0,N):
-    r = Rmin + i*(Rmax-Rmin)/(N-1)
-    U_r = U(r, epsilon, sigma) - U(rcut, epsilon, sigma)
-    F_r = F(r, epsilon, sigma)
-    if r > rcut:
-        U_r = 0.0
-        F_r = 0.0
-    print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py b/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py
deleted file mode 100755
index 32147e444a..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py
+++ /dev/null
@@ -1,70 +0,0 @@
-#!/usr/bin/env python
-
-# Calculate a table of pairwise energies and forces between "INT" atoms
-# in the lipid membrane model described in 
-#   Brannigan et al, Phys Rev E, 72, 011915 (2005)
-# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2)
-# I realized later this is not what we want because although energy is conserved
-# all enrgies are shifted with respect to energies used in the Brannigan paper
-# (by 0.27 kCal/mole) and the later Watson JCP 2011 paper (by 0.224 kCal/mole).
-# (So don't use this.)
-
-# Calculate and print a
-
-def S(r, rc1, rc2, derivative=False):
-    """ 
-    Calculate the switching function S(r) which decays continuously
-    between 1 and 0 in the range from rc1 to rc2 (rc2>rc1):
-       S(r) = (rc2^2 - r^2)^2 * (rc2^2 + 2*r^2 - 3*rc1^2) / (rc2^2-rc1^2)^3
-    I'm using the same smoothing/switching cutoff function used by the CHARMM
-    force-fields.  (I'm even using the same code to implement it, taken 
-    from lammps charmm/coul/charmm pair style, rewritten in python.)
-
-    """
-    assert(rc2>rc1)
-    rsq           = r*r
-    rc1sq         = rc1*rc1
-    rc2sq         = rc2*rc2
-    denom_lj_inv  = (1.0 / ((rc2sq-rc1sq)*
-                            (rc2sq-rc1sq)*
-                            (rc2sq-rc1sq)))
-    if rsq > rc2sq:
-        return 0.0
-    elif rsq < rc1sq:
-        if derivative:
-            return 0.0
-        else:
-            return 1.0
-    else:
-        rc2sq_minus_rsq    = (rc2sq - rsq)
-        rc2sq_minus_rsq_sq = rc2sq_minus_rsq * rc2sq_minus_rsq
-        if derivative:
-            return (12.0 * rsq * rc2sq_minus_rsq * (rsq-rc1sq) * denom_lj_inv)
-        else:
-            return (rc2sq_minus_rsq_sq *
-                    (rc2sq + 2.0*rsq - 3.0*rc1sq) * denom_lj_inv)
-
-
-def U(r, eps, sigma):
-    return eps*   (0.4*pow((sigma/r),12) -   3.0*sigma*sigma/(r*r))
-
-def F(r, eps, sigma):
-    return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r))
-
-epsilon = 2.75/4.184 # kCal/mole
-sigma   = 7.5
-Rmin    = 0.02
-Rmax    = 22.6
-Rc1     = 22.0
-Rc2     = 22.5
-N       = 1130
-
-for i in range(0,N):
-    r = Rmin + i*(Rmax-Rmin)/(N-1)
-    U_r = U(r, epsilon, sigma)
-    F_r = F(r, epsilon, sigma)
-    # Multiply U(r) & F(r) by the smoothing/switch function
-    U_r = U_r * S(r, Rc1, Rc2)
-    F_r = U_r * S(r, Rc1, Rc2, True)  +  F_r * S(r, Rc1, Rc2, False)
-    print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/moltemplate_files/system.lt
deleted file mode 100644
index c556233c0d..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/moltemplate_files/system.lt
+++ /dev/null
@@ -1,94 +0,0 @@
-# Description:
-
-# This constructs a bilayer constructed from coarse-grained DPPC lipids
-# (implicit solvent).  The DPPC lipid model is described here:
-#      G. Brannigan, P.F. Philips, and F.L.H. Brown,
-#      Physical Review E, Vol 72, 011915 (2005)
-#
-# NOTE: There is an example of a 50%/50% DPPC & DLPC mixture
-#       in the "membrane+protein" and "vesicle" examples.
-
-
-
-
-
-
-import "CGLipidBr2005Orig.lt"
-
-using namespace CGLipidBr2005
-
-lipids = new DPPC  [32].move(7.5,    0,     0)
-                   [37].move(3.75, 6.49519, 0)
-                    [2].rot(180, 1, 0, 0)
-
-
-# Move the lipds up to the center of the box
-lipids[*][*][*].move(0,0,75.0)
-
-
-# Although this patch of lipids is not square or rectangular, (it looks 
-# like a parallelogram), this is no longer the case after rectangular
-# periodic boundary conditions are applied.  We apply them below:
-#   width:  240     = 32*7.5
-#   height: 240.322 = 37*6.49519
-
-write_once("Data Boundary") {                                        
-  0        240          xlo xhi
-  0        240.322      ylo yhi
-  0        150.0        zlo zhi                                     
-}
-
-
-
-
-
-
-
-
-# -------------- File ends here. Only comments below.-------------------
-
-# ------------------------------------
-# ------------- COMMENTS: ------------
-# ------------------------------------
-#
-# A note on geometry:
-# We want to create a bilayer arranged in a hexagonal lattice consisting of
-#    32 rows     (each row is aligned with the x-axis)
-#    37 columns  (aligned at a 60 degree angle from the x axis)
-# The lattice spacing is 8.0 Angstroms ( ~= 0.95*sigma*2^(1/6), where sigma=7.5)
-# When wrapped onto a rectangular box, the dimensions of the system are:
-#    32 * 7.5 Angstroms           in the X direction
-#    37 * 7.5*sqrt(3)/2 Angstroms in the Y direction
-# ------------------------------------
-#
-# Below I show simple ways to create a lipid bilayer:
-#
-# 1) If you just want to make lipid bilayer out of DPPC,
-#    without specifying the location of each lipid, you could use this syntax:
-#        lipids = new DPPC [32][37][2]   # 3-D array
-#    Later you can load in the coordinates of the lipds from a PDB file.
-#    Alternately you could also use a 1-dimensional array:
-#        lipids = new DPPC [2368]        # 1-D array.  Note: 2368 = 32 x 37 x 2
-#    It does not matter as long as the number of lipids is correct.
-#    Multidimensional arrays are only useful if you plan to apply independent
-#    coordinate transformations to each row and column and monolayer. See below:
-#
-# 2) Instead of loading a PDB file later, we can directly specify the location 
-#    of each DPPC lipid in the LT file itself.  For lipid bilayers, this is
-#    easy, because the bilayer structure resembles 2 planar lattices.
-#    We can use "move" commands to place each lipid, and the "rot" command
-#    to turn the lipids in one of the monolayers upside down.
-#    
-#        lipids = new DPPC [32].move(7.5,    0,     0)
-#                          [37].move(3.75, 6.49519, 0)
-#                           [2].rot(180, 1, 0, 0)
-#
-# 3) If you want to create a bilayer from a mixture of DPPC and DLPC, you must
-#   replace "DPPC" in the command above with random([DPPC,DLPC],[0.5,0.5],12345)
-#   Here "0.5,0.5" are the probabilities for each molecule type, and "12345"
-#   is an optional random seed.
-# lipids = new random([DPPC,DLPC], [0.5,0.5], 12345)
-#                    [32].move(7.5,    0,     0)
-#                    [37].move(3.75, 6.49519, 0)
-#                     [2].rot(180, 1, 0, 0)
-#
diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/moltemplate_files/table_int.dat b/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/moltemplate_files/table_int.dat
deleted file mode 100644
index b0d651d67f..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/moltemplate_files/table_int.dat
+++ /dev/null
@@ -1,1139 +0,0 @@
-# Table for the INT-INT interaction from
-# Brannigan et al, Phys Rev E, 72, 011915 (2005)
-# This table contains 
-# i r_i  U(r_i)  -dU/dr|r_i
-#   where U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2)
-
-INT
-N 1130
-
-1 0.02 2.0331818401e+30 1.21990910406e+33
-2 0.04 4.9638228518e+26 1.48914685554e+29
-3 0.06 3.82579033251e+24 7.65158066501e+26
-4 0.08 1.21187081343e+23 1.81780622014e+25
-5 0.1 8.32791281704e+21 9.99349538045e+23
-6 0.12 9.34030842897e+20 9.34030842897e+22
-7 0.14 1.46892540453e+20 1.25907891817e+22
-8 0.16 2.95866897809e+19 2.21900173357e+21
-9 0.18 7.19889946863e+18 4.79926631242e+20
-10 0.2 2.0331818401e+18 1.21990910406e+20
-11 0.22 6.47834392264e+17 3.53364213962e+19
-12 0.24 2.28034873754e+17 1.14017436877e+19
-13 0.26 8.72681951932e+16 4.02776285507e+18
-14 0.28 3.58624366341e+16 1.53696157003e+18
-15 0.3 1.56704372019e+16 6.26817488078e+17
-16 0.32 7.2233129348e+15 2.70874235055e+17
-17 0.34 3.48970861422e+15 1.23166186384e+17
-18 0.36 1.75754381558e+15 5.85847938527e+16
-19 0.38 9.18613895646e+14 2.90088598625e+16
-20 0.4 4.96382285179e+14 1.48914685554e+16
-21 0.42 2.76404230108e+14 7.89726371739e+15
-22 0.44 1.58162693423e+14 4.31352800247e+15
-23 0.46 9.27773983256e+13 2.42027995633e+15
-24 0.48 5.56725765996e+13 1.391814415e+15
-25 0.5 3.41111308981e+13 8.18667141564e+14
-26 0.52 2.13057117167e+13 4.91670270393e+14
-27 0.54 1.35459994024e+13 3.0102220895e+14
-28 0.56 8.75547769351e+12 1.87617379153e+14
-29 0.58 5.74645813711e+12 1.18892237325e+14
-30 0.6 3.8257903322e+12 7.65158066491e+13
-31 0.62 2.58128463312e+12 4.99603477424e+13
-32 0.64 1.7635041342e+12 3.30657025205e+13
-33 0.66 1.21901470178e+12 2.21639036726e+13
-34 0.68 8.51979641904e+11 1.50349348607e+13
-35 0.7 6.0167184547e+11 1.0314374497e+13
-36 0.72 4.29087845387e+11 7.15146409276e+12
-37 0.74 3.08855637556e+11 5.00846980094e+12
-38 0.76 2.24270970425e+11 3.54112058818e+12
-39 0.78 1.64210505205e+11 2.52631546702e+12
-40 0.8 1.2118708117e+11 1.81780621971e+12
-41 0.82 90109367359.1 1.31867367068e+12
-42 0.84 67481501334.4 9.64021449503e+11
-43 0.86 50880896383.4 7.09965997788e+11
-44 0.88 38613938681.2 5.26553710913e+11
-45 0.9 29486692086.8 3.93155896009e+11
-46 0.92 22650731882.4 2.95444330322e+11
-47 0.94 17498544395.3 2.23385674464e+11
-48 0.96 13591937526.4 1.69899220331e+11
-49 0.98 10612635712.6 1.29950642555e+11
-50 1.0 8327912706.34 99934953582.6
-51 1.02 6566502316.69 77252969474.2
-52 1.04 5201589672.36 60018343356.8
-53 1.06 4138717434.11 46853405843.3
-54 1.08 3307128665.58 36745874940.0
-55 1.1 2653529579.27 28947596241.1
-56 1.12 2137567708.15 22902511945.9
-57 1.14 1728534024.3 18195095739.0
-58 1.16 1402943799.0 14513212422.1
-59 1.18 1142752163.37 11621209113.9
-60 1.2 934030766.093 9340308300.6
-61 1.22 765981286.774 7534242773.65
-62 1.24 630196371.787 6098675145.29
-63 1.26 520103253.414 4953364870.6
-64 1.28 430542934.103 4036340534.04
-65 1.3 357450462.101 3299543229.91
-66 1.32 297610947.802 2705554551.18
-67 1.34 248472587.186 2225128105.44
-68 1.36 208002782.573 1835319108.76
-69 1.38 174576985.011 1518061159.35
-70 1.4 146892484.084 1259078837.33
-71 1.42 123901294.937 1047053582.16
-72 1.44 104757721.536 872981382.419
-73 1.46 88777241.639 729676313.267
-74 1.48 75404158.02 611385405.387
-75 1.5 64186061.7033 513488820.507
-76 1.52 54753607.1486 432265633.695
-77 1.54 46804443.7318 364710253.134
-78 1.56 40090410.0598 308388060.159
-79 1.58 34407297.9713 261321529.95
-80 1.6 29586646.6744 221900119.2
-81 1.62 25489145.661 188808745.634
-82 1.64 21999316.2868 160970856.824
-83 1.66 19021212.5921 137502982.517
-84 1.68 16474936.8715 117678352.86
-85 1.7 14293808.3245 100897694.735
-86 1.72 12422056.6082 86665727.6626
-87 1.74 10812938.3788 74572197.8496
-88 1.76 9427195.57103 64276535.39
-89 1.78 8231790.46096 55495411.7777
-90 1.8 7198865.45512 47992625.088
-91 1.82 6304885.77339 41570857.9644
-92 1.84 5529931.32911 36064946.1544
-93 1.86 4857110.59557 31336368.341
-94 1.88 4272074.43377 27268725.7382
-95 1.9 3762612.01167 23764025.6584
-96 1.92 3318314.28383 20739619.609
-97 1.94 2930293.18879 18125675.4316
-98 1.96 2590946.89128 15863086.114
-99 1.98 2293763.15199 13901736.4186
-100 2.0 2033154.33079 12199063.3122
-101 2.02 1804318.68586 10718858.1296
-102 2.04 1603123.57305 9430268.02169
-103 2.06 1426006.91783 8306962.01537
-104 2.08 1269893.96121 7326433.30293
-105 2.1 1132126.79514 6469414.48445
-106 2.12 1010404.62602 5719386.63441
-107 2.14 902733.052344 5062166.44376
-108 2.16 807380.928986 4485558.44681
-109 2.18 722843.627253 3979061.59742
-110 2.2 647811.695319 3533621.30686
-111 2.22 581144.085827 3141419.57242
-112 2.24 521845.251959 2795697.07302
-113 2.26 469045.525153 2490602.13576
-114 2.28 421984.280794 2221062.32522
-115 2.3 379995.475978 1982675.10836
-116 2.32 342495.208369 1771614.62868
-117 2.34 308970.999537 1584552.10475
-118 2.36 278972.551763 1418587.76828
-119 2.38 252103.765513 1271192.59046
-120 2.4 228015.837009 1140158.32224
-121 2.42 206401.282366 1023554.60663
-122 2.44 186988.75765 919692.114521
-123 2.46 169538.563484 827090.818108
-124 2.48 153838.739168 744452.651831
-125 2.5 139701.665073 670637.92543
-126 2.52 126961.103835 604644.949624
-127 2.54 115469.620781 545592.416037
-128 2.56 105096.332511 492704.141327
-129 2.58 95724.9397832 445295.843157
-130 2.6 87252.0069441 402763.664479
-131 2.62 79585.4554502 364574.203947
-132 2.64 72643.2434671 330255.845328
-133 2.66 66352.2073932 299391.208536
-134 2.68 60647.0444312 271610.570248
-135 2.7 55469.4181565 246586.123584
-136 2.72 50767.1714483 224026.964698
-137 2.74 46493.633237 203674.709811
-138 2.76 42607.0073083 185299.659567
-139 2.78 39069.8329526 168697.439095
-140 2.8 35848.5085794 153686.051901
-141 2.82 32912.8705664 140103.294183
-142 2.84 30235.8206098 127804.483324
-143 2.86 27792.9956998 116660.460548
-144 2.88 25562.4755962 106555.833042
-145 2.9 23524.5233195 97387.4254387
-146 2.92 21661.3547409 89062.9145204
-147 2.94 19956.9338374 81499.6244039
-148 2.96 18396.7906059 74623.4624292
-149 2.98 16967.8589974 68367.9785194
-150 3.0 15658.3325568 62673.5329856
-151 3.02 14457.5357325 57486.5596649
-152 3.04 13355.809067 52758.912937
-153 3.06 12344.4066925 48447.2886046
-154 3.08 11415.4047444 44512.7098736
-155 3.1 10561.6194689 40920.0707567
-156 3.12 9776.5339459 37637.7301715
-157 3.14 9054.23247117 34637.1508274
-158 3.16 8389.34175838 31892.5777179
-159 3.18 7776.97821258 29380.7516608
-160 3.2 7212.7006167 27080.6538766
-161 3.22 6692.4676457 24973.2780793
-162 3.24 6212.59969004 23041.4269669
-163 3.26 5769.74452856 21269.5303734
-164 3.28 5360.84644195 19643.4826615
-165 3.3 4983.1184041 18150.4972204
-166 3.32 4634.01702836 16778.97618
-167 3.34 4311.21998136 15518.393672
-168 3.36 4012.60560869 14359.191159
-169 3.38 3736.23454428 13292.6835236
-170 3.4 3480.33310029 12310.9747549
-171 3.42 3243.27825585 11406.8822043
-172 3.44 3023.58408279 10573.8684961
-173 3.46 2819.88946345 9805.98028003
-174 3.48 2630.94697101 9097.79310596
-175 3.5 2455.61279669 8444.36177626
-176 3.52 2292.83761972 7841.17560602
-177 3.54 2141.65832756 7284.11808108
-178 3.56 2001.19050257 6769.43046025
-179 3.58 1870.62160083 6293.67891689
-180 3.6 1749.20475558 5853.72485855
-181 3.62 1636.25314534 5446.69810179
-182 3.64 1531.13487237 5069.97261409
-183 3.66 1433.26830277 4721.1445646
-184 3.68 1342.11782445 4398.01245332
-185 3.7 1257.18998347 4098.55911171
-186 3.72 1178.02996319 3820.93539003
-187 3.74 1104.21837425 3563.44536511
-188 3.76 1035.36832639 3324.53291993
-189 3.78 971.122756088 3102.76956138
-190 3.8 911.151986554 2896.84335615
-191 3.82 855.151498616 2705.54887715
-192 3.84 802.83989347 2527.77806329
-193 3.86 753.957029799 2362.51190574
-194 3.88 708.262319576 2208.81288195
-195 3.9 665.533168297 2065.81806693
-196 3.92 625.563546756 1932.73285812
-197 3.94 588.162682667 1808.82525631
-198 3.96 553.153861545 1693.42065104
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-920 18.4 -0.108510341341 -0.0356055204649
-921 18.42 -0.107799389911 -0.0354897062933
-922 18.44 -0.107090749747 -0.0353743934808
-923 18.46 -0.106384410848 -0.0352595793223
-924 18.48 -0.105680363268 -0.0351452611307
-925 18.5 -0.104978597114 -0.0350314362357
-926 18.52 -0.104279102547 -0.0349181019845
-927 18.54 -0.103581869781 -0.0348052557411
-928 18.56 -0.102886889082 -0.0346928948865
-929 18.58 -0.102194150767 -0.0345810168186
-930 18.6 -0.101503645208 -0.0344696189517
-931 18.62 -0.100815362825 -0.0343586987167
-932 18.64 -0.100129294092 -0.0342482535611
-933 18.66 -0.0994454295322 -0.0341382809484
-934 18.68 -0.0987637597204 -0.0340287783585
-935 18.7 -0.0980842752811 -0.0339197432873
-936 18.72 -0.0974069668887 -0.0338111732465
-937 18.74 -0.0967318252675 -0.0337030657637
-938 18.76 -0.0960588411908 -0.0335954183822
-939 18.78 -0.0953880054812 -0.0334882286609
-940 18.8 -0.0947193090095 -0.0333814941741
-941 18.82 -0.0940527426954 -0.0332752125115
-942 18.84 -0.0933882975062 -0.0331693812782
-943 18.86 -0.0927259644573 -0.033063998094
-944 18.88 -0.0920657346112 -0.0329590605941
-945 18.9 -0.0914075990779 -0.0328545664286
-946 18.92 -0.0907515490141 -0.0327505132621
-947 18.94 -0.0900975756229 -0.0326468987742
-948 18.96 -0.089445670154 -0.032543720659
-949 18.98 -0.0887958239027 -0.0324409766249
-950 19.0 -0.0881480282103 -0.032338664395
-951 19.02 -0.0875022744633 -0.0322367817064
-952 19.04 -0.0868585540934 -0.0321353263106
-953 19.06 -0.0862168585771 -0.0320342959728
-954 19.08 -0.0855771794356 -0.0319336884725
-955 19.1 -0.084939508234 -0.0318335016031
-956 19.12 -0.0843038365819 -0.0317337331714
-957 19.14 -0.0836701561321 -0.0316343809981
-958 19.16 -0.0830384585813 -0.0315354429176
-959 19.18 -0.0824087356692 -0.0314369167774
-960 19.2 -0.0817809791782 -0.0313388004388
-961 19.22 -0.0811551809338 -0.031241091776
-962 19.24 -0.0805313328034 -0.0311437886765
-963 19.26 -0.079909426697 -0.031046889041
-964 19.28 -0.079289454566 -0.030950390783
-965 19.3 -0.0786714084036 -0.0308542918291
-966 19.32 -0.0780552802445 -0.0307585901186
-967 19.34 -0.0774410621642 -0.0306632836034
-968 19.36 -0.0768287462793 -0.0305683702482
-969 19.38 -0.0762183247467 -0.0304738480301
-970 19.4 -0.0756097897639 -0.0303797149388
-971 19.42 -0.0750031335683 -0.0302859689762
-972 19.44 -0.0743983484373 -0.0301926081566
-973 19.46 -0.0737954266876 -0.0300996305063
-974 19.48 -0.0731943606756 -0.0300070340638
-975 19.5 -0.0725951427967 -0.0299148168796
-976 19.52 -0.071997765485 -0.0298229770161
-977 19.54 -0.0714022212134 -0.0297315125477
-978 19.56 -0.0708085024932 -0.0296404215602
-979 19.58 -0.0702166018738 -0.0295497021514
-980 19.6 -0.0696265119425 -0.0294593524306
-981 19.62 -0.0690382253245 -0.0293693705184
-982 19.64 -0.0684517346822 -0.0292797545471
-983 19.66 -0.0678670327154 -0.0291905026603
-984 19.68 -0.0672841121609 -0.0291016130126
-985 19.7 -0.0667029657922 -0.0290130837702
-986 19.72 -0.0661235864195 -0.02892491311
-987 19.74 -0.0655459668893 -0.0288370992202
-988 19.76 -0.0649701000843 -0.0287496402998
-989 19.78 -0.0643959789228 -0.0286625345588
-990 19.8 -0.0638235963592 -0.028575780218
-991 19.82 -0.0632529453832 -0.0284893755087
-992 19.84 -0.0626840190197 -0.0284033186731
-993 19.86 -0.0621168103288 -0.0283176079638
-994 19.88 -0.0615513124053 -0.0282322416441
-995 19.9 -0.0609875183786 -0.0281472179874
-996 19.92 -0.0604254214128 -0.0280625352778
-997 19.94 -0.0598650147059 -0.0279781918096
-998 19.96 -0.0593062914901 -0.027894185887
-999 19.98 -0.0587492450313 -0.0278105158248
-1000 20.0 -0.0581938686292 -0.0277271799475
-1001 20.02 -0.0576401556166 -0.0276441765898
-1002 20.04 -0.0570880993599 -0.0275615040963
-1003 20.06 -0.056537693258 -0.0274791608214
-1004 20.08 -0.0559889307431 -0.0273971451294
-1005 20.1 -0.0554418052798 -0.0273154553941
-1006 20.12 -0.0548963103651 -0.0272340899992
-1007 20.14 -0.0543524395283 -0.0271530473379
-1008 20.16 -0.0538101863307 -0.027072325813
-1009 20.18 -0.0532695443654 -0.0269919238365
-1010 20.2 -0.0527305072574 -0.0269118398301
-1011 20.22 -0.0521930686629 -0.0268320722247
-1012 20.24 -0.0516572222695 -0.0267526194605
-1013 20.26 -0.0511229617959 -0.0266734799867
-1014 20.28 -0.0505902809917 -0.0265946522621
-1015 20.3 -0.0500591736373 -0.026516134754
-1016 20.32 -0.0495296335436 -0.0264379259393
-1017 20.34 -0.0490016545518 -0.0263600243033
-1018 20.36 -0.0484752305336 -0.0262824283405
-1019 20.38 -0.0479503553904 -0.0262051365543
-1020 20.4 -0.0474270230535 -0.0261281474567
-1021 20.42 -0.0469052274841 -0.0260514595684
-1022 20.44 -0.0463849626725 -0.0259750714189
-1023 20.46 -0.0458662226388 -0.0258989815462
-1024 20.48 -0.0453490014319 -0.0258231884968
-1025 20.5 -0.0448332931297 -0.0257476908257
-1026 20.52 -0.0443190918392 -0.0256724870964
-1027 20.54 -0.0438063916958 -0.0255975758806
-1028 20.56 -0.0432951868634 -0.0255229557586
-1029 20.58 -0.0427854715342 -0.0254486253186
-1030 20.6 -0.0422772399288 -0.0253745831572
-1031 20.62 -0.0417704862954 -0.0253008278792
-1032 20.64 -0.0412652049103 -0.0252273580972
-1033 20.66 -0.0407613900774 -0.0251541724321
-1034 20.68 -0.040259036128 -0.0250812695126
-1035 20.7 -0.039758137421 -0.0250086479756
-1036 20.72 -0.0392586883422 -0.0249363064654
-1037 20.74 -0.0387606833045 -0.0248642436347
-1038 20.76 -0.0382641167479 -0.0247924581434
-1039 20.78 -0.0377689831387 -0.0247209486595
-1040 20.8 -0.0372752769703 -0.0246497138585
-1041 20.82 -0.036782992762 -0.0245787524235
-1042 20.84 -0.0362921250596 -0.0245080630453
-1043 20.86 -0.0358026684351 -0.0244376444219
-1044 20.88 -0.0353146174863 -0.0243674952592
-1045 20.9 -0.0348279668369 -0.0242976142701
-1046 20.92 -0.0343427111362 -0.0242280001751
-1047 20.94 -0.0338588450591 -0.0241586517019
-1048 20.96 -0.0333763633058 -0.0240895675856
-1049 20.98 -0.0328952606017 -0.0240207465683
-1050 21.0 -0.0324155316974 -0.0239521873994
-1051 21.02 -0.0319371713684 -0.0238838888354
-1052 21.04 -0.0314601744149 -0.0238158496399
-1053 21.06 -0.0309845356618 -0.0237480685835
-1054 21.08 -0.0305102499587 -0.0236805444437
-1055 21.1 -0.0300373121794 -0.0236132760051
-1056 21.12 -0.0295657172219 -0.023546262059
-1057 21.14 -0.0290954600085 -0.0234795014037
-1058 21.16 -0.0286265354851 -0.0234129928442
-1059 21.18 -0.028158938622 -0.0233467351922
-1060 21.2 -0.0276926644126 -0.0232807272662
-1061 21.22 -0.0272277078743 -0.0232149678915
-1062 21.24 -0.0267640640477 -0.0231494558997
-1063 21.26 -0.0263017279969 -0.0230841901292
-1064 21.28 -0.0258406948088 -0.0230191694249
-1065 21.3 -0.0253809595937 -0.0229543926381
-1066 21.32 -0.0249225174848 -0.0228898586266
-1067 21.34 -0.0244653636377 -0.0228255662547
-1068 21.36 -0.0240094932312 -0.0227615143929
-1069 21.38 -0.0235549014661 -0.0226977019182
-1070 21.4 -0.023101583566 -0.0226341277136
-1071 21.42 -0.0226495347765 -0.0225707906687
-1072 21.44 -0.0221987503655 -0.0225076896791
-1073 21.46 -0.021749225623 -0.0224448236465
-1074 21.48 -0.0213009558606 -0.0223821914788
-1075 21.5 -0.020853936412 -0.02231979209
-1076 21.52 -0.0204081626323 -0.0222576244002
-1077 21.54 -0.0199636298985 -0.0221956873354
-1078 21.56 -0.0195203336085 -0.0221339798275
-1079 21.58 -0.0190782691821 -0.0220725008144
-1080 21.6 -0.0186374320597 -0.02201124924
-1081 21.62 -0.0181978177032 -0.0219502240539
-1082 21.64 -0.0177594215953 -0.0218894242115
-1083 21.66 -0.0173222392394 -0.0218288486741
-1084 21.68 -0.0168862661598 -0.0217684964086
-1085 21.7 -0.0164514979014 -0.0217083663878
-1086 21.72 -0.0160179300295 -0.0216484575898
-1087 21.74 -0.0155855581298 -0.0215887689986
-1088 21.76 -0.0151543778082 -0.0215292996039
-1089 21.78 -0.014724384691 -0.0214700484006
-1090 21.8 -0.0142955744243 -0.0214110143895
-1091 21.82 -0.0138679426741 -0.0213521965765
-1092 21.84 -0.0134414851265 -0.0212935939733
-1093 21.86 -0.013016197487 -0.0212352055967
-1094 21.88 -0.0125920754809 -0.0211770304692
-1095 21.9 -0.012169114853 -0.0211190676184
-1096 21.92 -0.0117473113675 -0.0210613160772
-1097 21.94 -0.0113266608076 -0.021003774884
-1098 21.96 -0.0109071589762 -0.0209464430823
-1099 21.98 -0.0104888016947 -0.0208893197208
-1100 22.0 -0.010071584804 -0.0208324038534
-1101 22.02 -0.00965550416359 -0.0207756945391
-1102 22.04 -0.0092405556517 -0.020719190842
-1103 22.06 -0.00882673516534 -0.0206628918315
-1104 22.08 -0.00841403862003 -0.0206067965819
-1105 22.1 -0.0080024619498 -0.0205509041723
-1106 22.12 -0.00759200110698 -0.0204952136871
-1107 22.14 -0.00718265206222 -0.0204397242155
-1108 22.16 -0.00677441080431 -0.0203844348517
-1109 22.18 -0.00636727334011 -0.0203293446947
-1110 22.2 -0.00596123569445 -0.0202744528484
-1111 22.22 -0.00555629391005 -0.0202197584216
-1112 22.24 -0.00515244404737 -0.0201652605278
-1113 22.26 -0.00474968218459 -0.0201109582853
-1114 22.28 -0.00434800441746 -0.0200568508172
-1115 22.3 -0.00394740685922 -0.0200029372512
-1116 22.32 -0.00354788564052 -0.0199492167196
-1117 22.34 -0.0031494369093 -0.0198956883597
-1118 22.36 -0.00275205683071 -0.0198423513132
-1119 22.38 -0.00235574158704 -0.0197892047262
-1120 22.4 -0.00196048737759 -0.0197362477497
-1121 22.42 -0.00156629041861 -0.0196834795391
-1122 22.44 -0.00117314694319 -0.0196308992543
-1123 22.46 -0.000781053201174 -0.0195785060596
-1124 22.48 -0.000390005459079 -0.019526299124
-1125 22.5 0.0 -0.0194742776206
-1126 22.52 0.0 0.0
-1127 22.54 0.0 0.0
-1128 22.56 0.0 0.0
-1129 22.58 0.0 0.0
-1130 22.6 0.0 0.0
diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/run.in.min b/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/run.in.min
deleted file mode 100644
index aaf17a4563..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/run.in.min
+++ /dev/null
@@ -1,28 +0,0 @@
-# -- Init section --
-
-include system.in.init
-
-# -- Atom definition section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# Optional: Make sure the pairwise energies look reasonable:
-#pair_write 2 2 1001 r 2.6 16.0 test_tail-tail.dat t-t 0 0
-#pair_write 2 3 1001 r 2.6 16.0 test_tail-head.dat t-h 0 0
-#pair_write 1 2 1001 r 2.6 16.0  test_int-tail.dat i-t 0 0
-#pair_write 1 1 2573 r 2.6 16.0   test_int-int.dat i-i 0 0
-#pair_write 1 3 1001 r 2.6 16.0  test_int-head.dat i-h 0 0
-#pair_write 3 3 1001 r 2.6 16.0  test_head-head.dat h-h 0 0
-
-
-# -- Run section --
-
-dump            1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
-
-minimize 1.0e-5 1.0e-7 500 2000
-
-write_restart  system_after_min.rst
diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/run.in.npt b/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/run.in.npt
deleted file mode 100644
index bd86869ab7..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/run.in.npt
+++ /dev/null
@@ -1,57 +0,0 @@
-# -------- REQUIREMENTS: ---------
-# 1) This example may require additional features and bug fixes for LAMMPS.
-#   Be sure to download and copy the "additional_lammps_code" from 
-#   http://moltemplate.org     (upper-left corner menu)
-# 2) Unpack it
-# 3) copy the .cpp and .h files to the src folding of your lammps installation.
-# 4) Compile LAMMPS.
-#
-# (If LAMMPS complains about an "Invalid pair_style"
-#  then you made a mistake in the instructions above.)
-#
-
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-
-timestep      6.0  # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs
-dump          1 all custom 5000 traj_npt.lammpstrj id mol type x y z ix iy iz
-
-
-thermo_style  custom step temp pe etotal vol epair ebond eangle
-thermo        1000  # time interval for printing out "thermo" data
-
-
-fix fxlan all langevin  300.0 300.0  120 48279
-fix fxnph all nph x 0 0 1000 y 0 0 1000 couple xy
-
-
-# Note: The temperature 300.0 K corresponds to 0.907033536873*epsilon
-#       for the "epsilon" used by the coarse-grained lipid.
-# Note: The langevin damping parameter "120" corresponds to 
-#       the 0.12ps damping time used in Watson et. al JCP 2011.
-# Note: We maintain the system system at constant (zero) tention 
-#       using a barostat damping parameter Pdamp=1000 ("0 0 1000")
-
-
-# optional (not sure if this helps):
-# balance x uniform y uniform
-
-
-#restart      1000000
-
-run           2000000
-
-write_restart system_after_npt.rst
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/run.in.nvt b/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/run.in.nvt
deleted file mode 100644
index 775c074c21..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/run.in.nvt
+++ /dev/null
@@ -1,53 +0,0 @@
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-
-# Normally, I would minimize the system and equilibrate the system at constant
-# pressure and temperature beforehand.  If you run lammps with "run.in.npt",
-# it will generate a restart file "system_after_npt.rst" with reasonable
-# coordinates at that temperature and pressure.  Then we could load it now:
-#
-#read_restart    system_after_npt.rst
-#
-# Unfortunately the LAMMPS "read_restart" command has been undependable over
-# the past year (2012), and I feel it is safer to remove it from the examples.
-# Instead, for this example, I just read the raw coordinates generated by 
-# moltemplate (and the default volume).  (I get fewer questions this way.) 
-# However you should never run any liquid simulations at constant volume without
-# pressure equilibration first.  Hopefully in the future "read_restart" will
-# work.  Until then, try "read_dump", "dump2data.py", or "restart2data".
-
-read_data       system.data
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-
-timestep      6.0  # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs
-dump          1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-
-thermo_style  custom step temp pe etotal vol epair ebond eangle
-thermo        1000  # time interval for printing out "thermo" data
-
-
-fix fxlan all langevin 300.0 300.0 120 48279
-fix fxnve all nve
-
-# Note: The energy scale "epsilon" = 2.75kJ/mole = 330.7485200981 Kelvin*kB.
-#       So a temperature of 300.0 Kelvin corresponds to 0.907033536873*epsilon.
-# Note: The langevin damping parameter "120" corresponds to 
-#       the 0.12ps damping time used in Watson et. al JCP 2011.
-
-#restart       1000000
-
-run           1000000
-
-write_restart system_after_nvt.rst
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/README_FIRST.txt b/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/README_FIRST.txt
deleted file mode 100644
index b711a93c31..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/README_FIRST.txt
+++ /dev/null
@@ -1,47 +0,0 @@
-This is an implementation of the "two-stage" model used by Maxim Imakaev
-in the Naumova et Al 2013 Science paper on metaphase chromatin.
-(Download the supplemental materials section and scroll down to the section:
- "Two-stage process: linear compaction - axial compression")
-
----- SMALL MODIFICATION ----
-
-Unlike that study, I did not use "softened" Lennard-Jones potentials
-(which allow the chains to pass through each other).
-
---- Why use moltemplate? ---
-
-Honestly, you don't need to use moltemplate to build this polymer.
-It is almost counter-productive to use moltemplate to build this kind of
-polymer because it is so simple.  (The polymer has only 1 bead per atom.
-It just makes it more complicated to introduce all these extra 
-files including monomer.lt, condensin.lt and system.lt, especially considering
-that system.lt is a complex file which is generated by a separate script.)
-
-However building the sytem using moltemplate may pay off if you
-replace each point-like monomer with a multi-atom molecule later on.
-(Right now, using moltemplate to build this system is sort of overkill.
- I'll post an example of building more complex models of chromatin eventually.)
-
----- 30-nm fiber model: ----
-
-Anyway, the two-stage model at the end of Naumova et al Science 2013 uses the "30nm-fiber" model, whose details are (somewhat vaguely) described in the supplemental materials section.
-
-For the 10nm model, 
-    n=128000, 
-    L=200, 
-    U(alpha)=5*(1 - cos(alpha))
-    bond_length=1.0     (=10nm)
-    sigma=1.0 (particle radius = 10nm)
-
-30nm-fiber model details:
-"The 30nm-like fiber was modeled by increasing the volume of each monomer and the amount of DNA represented by each monomer by a factor of 4.25, while keeping other parameters the same at the monomer level."
-
-I interpret this to mean that, for the 30nm model, 
-    n=128000/4.25~=30117   (however I rounded up to 32768=2^15)
-    L=200/4.25~=47         (however I rounded up to 51)
-    U(alpha)=1.17647*(1 - cos(alpha))    (5/4.25=1.17647)
-
-To increase the volume by a factor o 4.25, I increase both the diameter of each
-bead (the "sigma" parameter), and the bond-lengths connecting them from 
-1.0 (corresponding to 10nm) to 4.25^(1/3)~=1.6198 (corresponding to 16.198nm).
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/README_NUCLEAR_VOLUME_FRACTION_ESTIMATE.txt b/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/README_NUCLEAR_VOLUME_FRACTION_ESTIMATE.txt
deleted file mode 100644
index 38ad9c1c06..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/README_NUCLEAR_VOLUME_FRACTION_ESTIMATE.txt
+++ /dev/null
@@ -1,29 +0,0 @@
----------------
-The average diameter of a mammalian cell nucleus is is 6 micrometers (μm),
-which occupies about 10% of the total cell volume.
-
-(See "Molecular Biology of the Cell, Chapter 4, pages 191–234 (4th ed.)", by
- Bruce Alberts, Alexander Johnson, Julian Lewis, Martin Raff, Keith Roberts, Peter Walter, 2002)
-
-... of that, 25% of it is occupied by the nucleolus
-http://en.wikipedia.org/wiki/Nucleolus
-("citation needed")
----------------
-
-From the supplemental material for the original HiC paper
-(Lieberman-Aiden et al., Science 2009)
-
-Appendix 1.
-   Estimate of the Volume Fraction of Chromatin in Human Cells
-In the simulations we sought to obtain an ensemble of structures that, in their statistical properties, resemble some of the features of chromatin arrangement in the cell.  Below we demonstrate that chromatin occupies a significant fraction of cell volume, a property that we reproduced in simulations. Taking the nuclear diameter of a tissue culture cell to be 5-10um, and assuming close to a spherical shape we obtain the volume in the range 50-500 um^3, with a (geometric) mean of ~160 um^3. If we assume that the chromatin is built of DNA wrapped around nucleosomes, then we have 6x10^9bp/200bp=3x10^7 nucleosomes. Each may be approximated as a cylinder ~10nm in diameter and ~5nm in height, suggesting a volume of about 500nm3 each. The linker DNA after each nucleosome is about 50bps long, suggesting a volume of about 50*0.34nm*3.14*1nm^2=50nm^3. Thus the total volume of chromatin = 550x3x10^7 =16 um^3, or ~10% (3-23%) of the nuclear volume. This strikingly large volume fraction is itself a significant underestimate, since we ignored, among other things, all other DNA-bound proteins. Note that any further packing or localization of chromatin inside the nucleus will increase local density.
----- This next section mostly only justifies why they   ----
----- they did not stop the simulation when the globules ----
----- were fully crumpled (ie with uniform density)      ----
-   In our simulations, the radius of the final crumpled globule was R≈12.5 and the volume V≈8000 cubic units. The total volume of the 4000 monomers, 1 unit in diameters each, is V≈2000. This implies a volume fraction of about 25%, which is consistent with the volume fraction estimated above.
- ----  ----
-
-Appendix 2.
-   Monomer length in base pairs
-Each monomer of the chain corresponds to a fragment of chromatin that equals the Kuhn length of the chromatin fiber, i.e. approximately twice the persistence length of the fiber. Although the persistence length of the chromatin fiber is unknown it can be estimated using the following arguments. DNA is packed into nucleosomes, where 150 bps are wrapped around the histone core and do not contribute to flexibility of the fiber. The linker DNA of about 50 bps that connects consecutive nucleosomes is bendable, and is the source of flexibility in the fiber. Since the persistence length of double-stranded DNA is 150 bps, an equally flexible region of the nucleosomal DNA should contain 3 linkers, i.e. 3 consecutive nucleosomes packing about 600 bps of DNA. The excluded volume of the nucleosomes, nucleosome interactions, and other DNA-bound proteins can make the fiber less flexible or prohibit certain conformation and may tend to increase the persistence length of the fiber. Using this estimated lower bound estimate for the persistence length, we obtain the Kuhn length of the equivalent freely-jointed chain to be 6 nucleosomes, or ~ 1200bp. A simulated chain of 4000 monomers corresponds to 4.8Mb of packed DNA. The size of each monomer was chosen such that its volume is equal to (or slightly above) that of 6 nucleosomes (V=6 x 600 nm^3); thus the radius of the spherical monomer is R=10nm. The diameter of each globule shown in Figure 4 is about 200 nm.
-
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/README_run.sh b/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/README_run.sh
deleted file mode 100755
index 2ed2e747d2..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/README_run.sh
+++ /dev/null
@@ -1,7 +0,0 @@
-# Run lammps using the following 3 commands:
-# (assuming "lmp_linux" is the name of your LAMMPS binary)
-
-lmp_linux -i run.in.min
-lmp_linux -i run.in.stage1
-lmp_linux -i run.in.stage2
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/README_setup.sh b/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/README_setup.sh
deleted file mode 100755
index 14700a29cd..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/README_setup.sh
+++ /dev/null
@@ -1,58 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # First, rescale and interpolate the positions
-  # where the monomers will be located.  (This step is
-  # not needed if the coords_orig.raw file already has correct coordinates.)
-
-  ./interpolate_coords.py 32768 1.6198059 < coords_orig.raw > coords.raw
-
-  # Then, build the "system.lt" file
-
-  ./generate_system_lt.py 32768 51 < coords.raw > system.lt
-
-  # 32768 is the number of monomers in the polymer
-  # (which may be different from the number of coordinates
-  # in the "coords_orig.raw" file)  This number will vary 
-  # depending on how long you want the polymer to be.
-  # The second argument "51" is the average interval between
-  # condensin anchors (IE the "loop size" in monomers.)
-
-
-  # Run moltemplate
-
-  moltemplate.sh system.lt -a "@bond:stage1 1" \
-                           -a "@bond:stage2 2" \
-                           -a "@atom:Monomer/A 1"
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-  # 
-  # We used the "-a" command to set the variable @bond:condensin to "2"
-  # because we will refer to it later in the "run.in" LAMMPS input script.
-  # (Of coarse, LAMMPS knows nothing about moltemplate variables,
-  #  so in that file we refer to it as dihedral type "1")
-
-  mv -f system.in* system.data ../
-
-  # We also need the table of bond forces used during "stage 2".
-  # (Like the system.data and the various input scripts, this file is needed by
-  #  LAMMPS, so we need to copy it to the directory where we will run the sim.)
-  cp -f table_bonds_stage2.dat ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-  # Optional:
-  # Remove the "system.lt" file created by "generate_system_lt.py"
-  #rm -f system.lt
-
-cd ../
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/README_visualize.txt b/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/README_visualize.txt
deleted file mode 100644
index a5b46dc8a5..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/README_visualize.txt
+++ /dev/null
@@ -1,131 +0,0 @@
-NOTE: VMD DOES NOT ALLOW YOU TO VISUALIZE SYSTEMS WITH MANY BONDS ATTACHED
-      TO EACH ATOM.  (IF IT DID, THE RESULTS WOULD BE UGLY ANWAY.)
-
-HOWEVER THIS MODEL ATTACHES APPROXIMATELY 60 BONDS TO EACH CONDENSIN ATOM.
-IN ORDER TO PULL THE CONDENSIN MONOMERS TOGETHER.  YOU MUST DELETE THOSE
-BONDS (of type "1" or "2") FROM THE "system.data" FILE BEFORE YOU CARRY
-OUT THE COMMANDS BELOW.  (...And backup your "system.data" file.  You'll need 
-all the bonds when you run the simulations.)
-
--------------- COLORS ---------------
-In order to show how the polymer is distributed along the length of the
-cylinder, I recommend to select the
-Graphics->Graphical Representations 
-menu option, and select "Index" from the "Coloring Method" pull-down menu.
-
-After doing this, you can switch from a red-white-blue scheme, to a 
-rainbow ("jet") scheme, by selecting the Extensions->Tk Console menu option
-and loading the "vmd_colorscale_jet.tcl" file located in the "images" directory.
--------------------------------------------
-
-First, if you have not done so, download and install VMD:
-
-http://www.ks.uiuc.edu/Research/vmd/
-http://www.ks.uiuc.edu/Development/Download/download.cgi?PackageName=VMD
-
-
- ------- To view a lammps trajectory in VMD --------
-
-The system coordinates are initialy stored in a LAMMPS' ".data" file.
-(If that file was built with moltemplate, it will be named "system.data".)
-
-The first step is to view that file.
-Then you should create a ".psf" file
-(The .psf file is necessary after you run the simulation 
- for viewing trajectories.)
-
-1) Build a PSF file for use in viewing with VMD 
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-You will see a snapshot of the system on the screen.
-(presumably the initial conformation at t=0)
-
-2) 
-
-Later once you have run a simulation, 
-to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file
-  (It usually has names like "traj.lammpstrj".  It depends on how you saved it.)
-  If necessary, for "file type" select: "LAMMPS Trajectory".
-  (However VMD should recognize the file type by the file extension.)
-  Load it.
-
-
-
-
-
-##################### PERIODIC BOUNDARY CONDITIONS #####################
-  If you are only simulating a single molecule and you are not 
-  using periodic boundary conditions, then ignore everything below.
-########################################################################
-
-   ----  A note on trajectory format: -----
-If the trajectory is the standard LAMMPS format, (aka a "DUMP" file with 
-a ".lammpstrj" extension), then it's a good idea when you run the simulation
-to tell LAMMPS you want to store the information needed for showing periodic
-boundary conditions.  (Even if you are not using periodic boundaries.  
-It never hurts to include a tiny bit of extra information.) To do that,
-I've been using this command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 traj.lammpstrj id mol type x y z ix iy iz
-
-(Also: it's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom. I think this is needed
-to wrap atom coordinates visually without breaking molecules in half. Again
-you don't need to worry about this if you are not using periodic boundaries.)
-
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {-0.5 -0.5 -0.5}
-    pbc box -shiftcenterrel {-0.5 -0.5 -0.5}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/images/stage2_interior.jpg b/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/images/stage2_interior.jpg
deleted file mode 100644
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z7w2x(ynON3)2mz;4AfHD&h_y+7B}<!XE2o4=l5IBp`5j1*0t+LiVnE<8pv?ENmN_*
z_3NA$2t2{|?G8WdqVS3TrbT)BIq$i|lI_H~>UPh!x(ke1Pb5SA&we~AETU0llDGTg
z^Nv+n7j_(<ub<DW%sS&a)3-CeGu|}lOQft~V%3=Yr!XfiN66vQ$;Z#;9J!p!@F4H`
zmG=z~QW_3~h@8^@6QsIi{=WF79A&a|gf8$hZ8-OXEwpvjyn8?TuWQJse?0lda&4Pq
z+pdpywudM>KTCOP^rvOwTf5E&mVtsk8n3_ai>ORn8FWu0S$xgBt!$CUEwnY{Z+sLA
z?cQU5z4qgR8~Z*;6!zI9DH`aAs=Kc<KB2_W;*tNmwy;z*F(S3&d8420k{0LYi%%b&
dG1NG>Hds$4^|8;+LWk~Fq2IG6|GoeJCII1Rwh{mU

diff --git a/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/images/vmd_colorscale_jet.tcl b/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/images/vmd_colorscale_jet.tcl
deleted file mode 100644
index 7434eca99e..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/images/vmd_colorscale_jet.tcl
+++ /dev/null
@@ -1,87 +0,0 @@
-
-proc lerpcolor { col1 col2 alpha } {
-  set dc [vecsub $col2 $col1]
-  set nc [vecadd $col1 [vecscale $dc $alpha]]
-  return $nc  
-}
-
-proc coltogs { col } {
-  foreach {r g b} $col {}
-  set gray [expr ($r + $g + $b) / 3.0]
-  return [list $gray $gray $gray]
-}
-
-proc jet_tricolor_scale {} {
-  display update off
-  set mincolorid [expr [colorinfo num] - 1]
-  set maxcolorid [expr [colorinfo max] - 1]
-  set colrange [expr $maxcolorid - $mincolorid]
-  set colhalf [expr $colrange / 2]
-  for {set i $mincolorid} {$i < $maxcolorid} {incr i} {
-    set colpcnt [expr ($i - $mincolorid) / double($colrange)]
-
-    # The following color definitions for "jet" sort-of came from:
-    #http://stackoverflow.com/questions/7706339/grayscale-to-red-green-blue-matlab-jet-color-scale
-    # but it was missing "green", so I inserted a green somewhere in the middle.
-
-    # darkblue/violet 0.0
-    set color0 { 0.08 0.0 0.77 }
-
-    # blue 0.19
-    set color1 { 0.0 0.0 1.0 }
-
-    # cyan 0.34
-    set color2 { 0.0 1.0 1.0 }
-
-    # turquoise 0.4001
-    set color3 { 0.0 1.0 0.78 }
-
-    # green 0.445
-    set color4 { 0.0 1.0 0.0 }
-
-    # chartreuse 0.535
-    set color5 { 0.875 1.0 0.0 }
-
-    # yellow 0.69
-    set color6 { 1.0 1.0 0.0 }
-
-    # orange 0.73
-    set color7 { 1.0 0.25 0.0 }
-
-    # red 0.755
-    set color8 { 1.0 0.0 0.0 }
-
-    # darkred 1.0
-    set color9 { 0.93 0.0 0.0 }
-
-    if { $colpcnt < 0.19 } {
-      set nc [lerpcolor $color0 $color1 [expr $colpcnt/(0.19-0.0)]]
-    } elseif { $colpcnt < 0.34 } {
-      set nc [lerpcolor $color1 $color2 [expr ($colpcnt-0.19)/(0.34-0.19)]]
-    } elseif { $colpcnt < 0.4001 } {
-      set nc [lerpcolor $color2 $color3 [expr ($colpcnt-0.34)/(0.4001-0.34)]]
-    } elseif { $colpcnt < 0.445 } {
-      set nc [lerpcolor $color2 $color3 [expr ($colpcnt-0.4001)/(0.445-0.4001)]]
-    } elseif { $colpcnt < 0.535 } {
-      set nc [lerpcolor $color3 $color4 [expr ($colpcnt-0.445)/(0.535-0.445)]]
-    } elseif { $colpcnt < 0.69 } {
-      set nc [lerpcolor $color4 $color5 [expr ($colpcnt-0.535)/(0.69-0.535)]]
-    } elseif { $colpcnt < 0.73} {
-      set nc [lerpcolor $color5 $color6 [expr ($colpcnt-0.69)/(0.73-0.69)]]
-    } elseif { $colpcnt < 0.755} {
-      set nc [lerpcolor $color6 $color7 [expr ($colpcnt-0.73)/(0.755-0.73)]]
-    } else {
-      set nc [lerpcolor $color7 $color8 [expr ($colpcnt-0.755)/(1.0-0.755)]]
-    }
-
-    #    set nc [coltogs $nc]
-    foreach {r g b} $nc {}
-    puts "index: $i $r $g $b   -- $colpcnt"
-    display update ui
-    color change rgb $i $r $g $b 
-  }
-  display update on
-}
-
-jet_tricolor_scale
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/moltemplate_files/README_how_to_generate_system_lt.sh b/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/moltemplate_files/README_how_to_generate_system_lt.sh
deleted file mode 100755
index c23b222fa1..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/moltemplate_files/README_how_to_generate_system_lt.sh
+++ /dev/null
@@ -1,19 +0,0 @@
-  # First, rescale and interpolate the positions
-  # where the monomers will be located.  (This step is not needed
-  # if the coords_orig.raw file already has correct coordinates.)
-  # The first argument, 32768 is the number of atoms in the desired file.
-  # The second argument, 1.6198059 = 4.25^(1/3), tells interpolate_coords.py
-  # to multiply all the coordinates (scale them up) by 1.6198059.
-
-  ./interpolate_coords.py 32768 1.6198059 < coords_orig.raw > coords.raw
-
-  # Then, build the "system.lt" file
-
-  ./generate_system_lt.py 32768 51 < coords.raw > system.lt
-
-  # 32768 is the number of monomers in the polymer
-  # (which may be different from the number of coordinates
-  # in the "coords_orig.raw" file)  This number will vary 
-  # depending on how long you want the polymer to be.
-  # The second argument "51" is the average interval between
-  # condensin anchors (IE the "loop size" in monomers.)
diff --git a/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/moltemplate_files/README_length_flexibility_details.txt b/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/moltemplate_files/README_length_flexibility_details.txt
deleted file mode 100644
index 1d30ceb170..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/moltemplate_files/README_length_flexibility_details.txt
+++ /dev/null
@@ -1,57 +0,0 @@
----- Andrew's comments ----
-
-The two-stage model at the end of Naumova et al Science 2013 uses the "30nm-fiber" model, whose details are (somewhat vaguely) described in the supplemental materials section.
-
-For the 10nm model, 
-    n=128000, 
-    L=200, 
-    U(alpha)=5*(1 - cos(alpha))
-    bond_length=1.0     (=10nm)
-    sigma=1.0 (particle radius = 10nm)
-
-30nm-fiber model details:
-"The 30nm-like fiber was modeled by increasing the volume of each monomer and the amount of DNA represented by each monomer by a factor of 4.25, while keeping other parameters the same at the monomer level."
-
-I interpret this to mean that, for the 30nm model, 
-    n=128000/4.25~=30117
-    L=200/4.25~=47
-    U(alpha)=1.17647*(1 - cos(alpha))    (5/4.25=1.17647)
-To increase the volume by a factor o 4.25, originally I thought I should increase the "sigma" parameter from 1.0 to 4.25^(1/3)~=1.6198.  But I suspect that the bond-lengths between monomers should be fixed at 1.0.  If that is the case, then, perhaps I should increase "sigma" from 1.0 to 4.25^(1/2)~=2.061552, and keep the bond-length fixed at 1.0 (which in the units used by thsi paper, corresponds to 10nm).  (That would increase the volume of a cylinder of radius "sigma" and length="bond-length" by a factor of 4.25)
-    bond_length=1.0 (10nm again)
-    sigma=2.061552  (Yes, this is less than 3.0<-->30nm. See below.)
-
-
-
-
---- Excerpts from the Supplemental section of Naumova et al Science 2013 ---
-
-From p. 18 of the supplemental materials section of Naumova et al Science 2013.
-
-    (This section was probably written by Maxim Imakaev.)
-
-    In vivo, the structure of the chromatin fiber can be complicated and many details remain unknown, particularly in metaphase. Given this uncertainty, we simulated chromatin as a homogeneous “beads-on-a-string� polymer fiber. We consider a 10nm fiber, as the pervasiveness of the 30nm fiber in vivo has become increasingly contested. In our simulations, 77Mb is represented by a densely-packed 10nm fiber of 128,000 monomers. Each monomer represents a 10nm-sized DNA-histone complex containing 3 nucleosomes (around 600bp). The fiber has a persistence length of 4 monomers (~2.4Kb), which is based on earlier estimates of 5-10 nucleosomes for interphase (14). Those estimates arise from the assumption that 5-10 linker DNA fragments, each of 20-40bp, can collectively provide flexibility equal to that of the 150bp persistence length of DNA. Binding of proteins to the linker DNA (e.g. histone H1) and interactions between neighboring nucleosomes can further constrain dynamics, requiring more linkers to provide the persistence length. Due to the tight packing of nucleosomes in metaphase, we use the upper limit of this range, i.e. 12 nucleosomes.
-    For the consecutive loops on a scaffold model (the final folded state model with the best agreement with Hi-C data), we also performed simulations with a more flexible 10nm fiber, or with a 30nm fiber, and found similar results. The more flexible 10nm fiber was modeled by decreasing persistence length to 1.8 monomers. The 30nm-like fiber was modeled by increasing the volume of each monomer and the amount of DNA represented by each monomer by a factor of 4.25, while keeping other parameters the same at the monomer level. We note that a classic model of a 30nm fiber is much less dense than a compact metaphase chromosome. A textbook model of a 30nm fiber assumes packing of about 6 nucleosomes per 10nm of fiber length. This model predicts that only 28% of the volume of the fiber (a 30nm-diameter cylinder) is occupied by nucleosomes, assuming a nucleosome shell volume of 328 nm^3. This is much less than the estimated 30-50% density of nucleosomes in a metaphase chromosome, assuming a diameter of 600nm, a packing density of 50-70 Mb/um, and the same nucleosome volume. (See also (15), which gives an estimate of 0.14-0.18 pg/μm for DNA only, and would give about twice the density if DNA is counted with nucleosomes). As follows, these fibers would have to interdigitate, and fill in gaps within each other. We account for this overlap by assuming the effective diameter of the fiber to be less than 30nm. The effective diameter was chosen to make the volume of the fiber equal the total volume of all the nucleosomes.
-
-   We accounted for topoisomerase II activity by allowing chromatin fibers to pass through each other, while still having excluded volume interactions. This was achieved by using a soft-core Lennard-Jones potential with 1kT energy cost for monomer overlap (see below). This allows for changes in the topological state of a chromosome that are known to occur during compaction in vivo.
-
-Our simulations of a two-step folding process show that Hi-C data for mitotic chromosomes is consistent with a linearly compressed array of consecutive chromatin loops. Whereas mechanisms for formation of consecutive chromatin loops have been proposed, the process of axial compression is less understood. Chromatid compression cannot be accomplished by increased chromatin-chromatin affinity alone, as this would lead to condensation into a globular geometry (14, 16, 17). However, mechanisms which locally compress the fiber of loop bases naturally allow for anisotropic compression into a shorter and thicker fiber, with the same width regardless of chromosome length (18). Differences in the duration or efficiency of the first and second stages of chromosomal condensation provide a natural mechanism for condensation-related proteins to separately affect mitotic chromosome length and width (19). We also note that the axis of loop-bases in our two-stage model does not necessarily form a continuous and rigid scaffold (Figure S26). As follows, we remain agnostic about the molecular details of the chromosomal scaffold, which might for example be formed by a network consisting of protein-protein and/or protein-DNA interactions (20).
-
-   1. Polymer simulations
-
-    To perform Langevin dynamics polymer simulations we used OpenMM, a high-performance GPU-assisted molecular dynamics API (21, 22). To represent chromatin fibers as polymers, we used a sequence of spherical monomers of 1 unit of length in diameter. Here and below all distances are measured in monomer sizes, set to be 10nm unless specified otherwise.  Neighboring monomers are connected by harmonic bonds, with a potential U = 100*(r - 1)^2 (here and below in units of kT). Polymer stiffness is modeled with a three point interaction term, with the potential U = 5*(1 - cos(alpha)), where alpha is the angle between neighboring bonds.  All monomers interact via either a shifted Lennard-Jones (LJ) repulsive potential, or an attractive Lennard-Jones potential. At high densities in a confined volume, the details of the inter-monomer interactions become negligible due to screening (23), and we therefore used the computationally efficient shifted LJ potential. The shifted LJ potential allows for a short-range repulsion by truncating the LJ potential at its minimum and shifting the minimum to zero: U = 4 * (1/r^12 - 1/r^6) + 1, for r<2^(1/6); U=0 for r > 2^(1/6). The shifted LJ potential is one of the most computationally efficient repulsive potentials due to a very short cutoff radius.
-
-    To allow chain passing, which represents activity of topoisomerase II, we softened the shifted LJ potential by truncating the interaction energy at Ecutoff = 1 kT. At energies more than 0.5 Ecutoff, the LJ potential was softened via: Usoftened = 0.5 * Ecutoff * (1 + tanh(2*U/Ecutoff - 1)). To avoid numerical 19instabilities in the calculation of U at r ~ 0, the interaction radius r was truncated at r=0.3 via: rtruncated = (r^10 + (0.3)^10)^0.1, which introduced negligible shift in a final softened potential. For an attractive LJ potential, we used: U = 4 * e * (1/r^12 - 1/r^6), with e = 0.46 kT, slightly below the theta-temperature.  The attractive potential was similarly softened at 2 kT and cut off at r=2.5. Unless noted, we used a softened shifted LJ repulsive potential.
-
-    Polymer models were visualized using Pymol and Rasmol. For images with loop bases highlighted, a base of each loop and 3 monomers surrounding it in each direction were labeled in red.
-
-   SECTIONS 2-5 SKIPPED
-
-6. Two-stage process: linear compaction - axial compression
-
-To simulate the two-stage process of metaphase chromosome folding, we used the 30nm fiber representation described above for its computational efficiency. Simulations were initialized from 30000 monomer fractal globule conformations; fractal globule is a model for interphase chromatin organization. First, random consecutive loops with L=100 monomers (see above) were introduced, and anchors of neighboring loops were brought together using harmonic springs with a potential U = k * (r – r0)2; r0=0.5. To avoid abrupt motion of the loop anchors, the force was gradually turned on over the first
-300000 timesteps, with k linearly increasing in time from 0 to 10 kT. We used softened shifted repulsive LJ potential for inter-monomer interaction.
-
-Upon completion of linear compaction, axial compression was initiated. This involves following changes: the repulsive LJ force is replaced with an attractive LJ force for all monomers, and the chromosomal core of loop anchors is homogeneously compressed. To achieve the latter, all anchor pairs separated by less than 30 anchors were attracted via a potential U = step(d-3) * abs(d-3) * 10 kT, which implements a constant attractive force between two anchors if they are separated by a distance larger than 3. The interactions between neighboring loop anchors were kept throughout this process.
-
-To obtain the contact map from this simulation, 50 independent runs of 1.5e7 timesteps were performed, and 250 conformations were collected from the second half of each run. The contact map was calculated from all conformations of all runs at a 30-monomer resolution, and was further averaged over three 10000-monomer blocks along the diagonal of the heatmap. The latter was done to show contact map at a relevant length scale (0 to 25 Mb), and to achieve a better averaging of the contact map.
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/moltemplate_files/calc_table.sh b/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/moltemplate_files/calc_table.sh
deleted file mode 100755
index aed66719f0..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/moltemplate_files/calc_table.sh
+++ /dev/null
@@ -1,8 +0,0 @@
-
-
-for ((i=0; i<60; i++)); do echo "$((i+1)) " `echo "$i*0.05" | bc` 0 0; done
-
-echo 61 3.0 0 -5
-
-for ((i=61; i<=4000; i++)); do echo "$((i+1)) " `echo "$i*0.05" | bc` `echo "($i-60)*0.5"|bc` -10; done
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/moltemplate_files/condensin.lt b/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/moltemplate_files/condensin.lt
deleted file mode 100644
index f8dfea089b..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/moltemplate_files/condensin.lt
+++ /dev/null
@@ -1,47 +0,0 @@
-# This file contains the definition of a molecule named "CondensinMonomer".
-# (This particular molecule contain only one atom, but that is up to you.)
-# Later, multiple CondensinMonomers can be connected together to build a molecule.
-
-
-
-CondensinMonomer {
-
-  # atom-id  mol-id(ignore)  atom-type    q      x        y        z
-
-  write("Data Atoms") {
-    $atom:a     $mol          @atom:A   0.000  0.00000  0.00000  0.00000
-  }
-
-  # (The x y z positions will be changed later with move commands
-  #  You can spedify charge and other properties by changing the atom_style.)
-
-
-
-  # atom-type  mass
-
-  write_once("Data Masses") {
-    @atom:A     1.0
-  }
-
-  # pairwise interactions (between non-bonded atoms):
-  #
-  #   U(r) = 4*eps*((r/sig)^12 - (r/sig)^6)
-  # 
-  # Note: when sigma=0.8908987181403393=2^(1/6), the minimia is at r=1.0
-  #
-  #           atom-type atom-type  pair_style     epsilon        sigma
-
-  write_once("In Settings") {
-    # I usually use sigma = 2^(-(1/6)), with a cutoff of 1
-    #pair_coeff  @atom:A  @atom:A   lj/cut  1.0 0.8908987181403393 1.0
-    # In the 2013 Science (metaphase) paper, Imakaev used sigma=1.0
-    # with a cutoff of 2^(1/6).  Here we are trying to reproduce his results.
-    #   10nm fiber
-    #pair_coeff  @atom:A  @atom:A   lj/cut   1.0      1.0   1.122462048309373
-    #    30nm fiber (4.25^(1/2)=2.0615528128088303)
-    #pair_coeff @atom:A @atom:A lj/cut 1.0 2.0615528128088303 2.314014792963349
-    #    30nm fiber (4.25^(1/3)=1.6198059006387417)
-    pair_coeff @atom:A @atom:A lj/cut 1.0 1.6198059006387417 1.8181706490945708
-  }
-
-} # CondensinMonomer
diff --git a/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/moltemplate_files/coords_orig.raw b/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/moltemplate_files/coords_orig.raw
deleted file mode 100644
index 9137c70616..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/moltemplate_files/coords_orig.raw
+++ /dev/null
@@ -1,32768 +0,0 @@
--25.8563 0.5868639 -10.5686
--26.7104 0.5123159 -10.988
--26.6472 -0.3489721 -10.3989
--27.477 0.09032793 -9.96323
--27.5656 0.5432849 -9.07679
--26.9532 1.30193 -9.02479
--27.7767 1.68179 -8.50491
--28.3972 2.40457 -8.91213
--28.6132 3.17136 -9.43966
--29.5915 2.93084 -9.73989
--29.9486 2.90331 -8.78678
--29.5668 3.82558 -8.58056
--29.4603 4.69627 -9.07626
--29.3895 5.66981 -9.03451
--30.1683 5.95262 -9.57885
--29.7252 6.82771 -9.62399
--29.3815 6.72967 -10.6049
--29.3359 7.11535 -11.5251
--28.6608 7.01853 -12.2411
--29.4269 7.23933 -12.8807
--28.8974 7.95352 -13.1355
--28.0615 8.41522 -13.369
--28.0899 7.83209 -14.2049
--28.9177 7.60378 -14.7609
--28.5783 7.72824 -15.6631
--28.8091 8.6176 -15.7699
--27.8292 8.72143 -15.4435
--27.0719 9.11061 -15.8328
--27.6533 9.78633 -16.3367
--27.7805 10.078 -15.4008
--27.4267 11.0102 -15.2806
--26.759 11.2425 -15.9727
--25.8124 10.7779 -16.0688
--25.9429 9.74176 -16.1052
--25.4567 8.84701 -16.0595
--25.0517 8.38721 -16.808
--24.4227 9.04521 -17.207
--23.8866 9.76185 -17.5133
--24.3909 10.0475 -16.6904
--25.0046 9.89792 -16.0027
--24.2884 10.043 -15.2759
--23.7492 10.8581 -14.9341
--23.4663 10.2023 -14.2305
--22.567 9.78524 -14.4336
--22.3801 10.3667 -13.6503
--22.207 11.2232 -14.0766
--22.1804 11.7239 -14.9411
--21.7644 12.6471 -14.7781
--20.9193 12.8327 -14.2212
--20.6343 13.0464 -15.1856
--20.0922 13.5451 -14.5286
--19.2983 13.914 -15.0082
--19.4023 13.0675 -15.5298
--18.5232 13.3107 -15.1504
--18.7586 12.7611 -14.334
--18.131 13.2514 -13.8647
--17.6729 12.5626 -13.1865
--16.7235 12.2766 -12.9417
--16.4151 12.9808 -12.2597
--16.515 12.6115 -11.3464
--17.2797 13.2961 -11.2699
--18.0935 13.8348 -11.2771
--19.1087 14.0856 -11.266
--20.0859 13.9469 -11.2803
--20.6702 13.1886 -11.171
--21.1132 13.6779 -10.4824
--20.7554 14.0923 -9.66475
--20.0092 13.3717 -9.46904
--20.2154 12.4286 -9.67692
--20.3212 12.0637 -10.6268
--20.6477 11.3656 -11.2997
--19.6829 11.205 -11.3344
--19.8476 11.8356 -12.123
--20.6059 11.9227 -12.7203
--19.6468 11.9213 -13.2611
--19.1986 11.5456 -14.0954
--19.4092 11.422 -15.1036
--18.97 10.6398 -15.5632
--19.2307 10.3891 -16.4246
--19.7998 9.63451 -16.5879
--19.0267 9.23752 -17.0947
--18.9718 8.51511 -16.4976
--18.5581 8.14381 -15.6756
--17.8601 8.72615 -16.1132
--16.8864 8.95457 -16.1283
--17.2573 8.65394 -17.0059
--16.8834 8.877 -17.9317
--16.9804 7.93611 -17.8517
--16.3517 7.18904 -18.1058
--15.44 7.46366 -18.4049
--14.6079 8.00931 -18.3901
--13.993 7.99908 -19.2032
--14.6716 7.33714 -19.1401
--15.2908 6.5047 -19.3095
--15.7928 5.64885 -19.0565
--14.9593 5.79763 -18.5547
--14.8818 5.10065 -19.2857
--14.9343 4.63209 -20.1751
--14.819 3.75787 -19.7859
--14.9014 2.77884 -19.7258
--15.8254 2.34137 -19.8546
--16.7518 2.11938 -19.9102
--17.2858 1.38873 -19.6316
--17.6051 2.23194 -19.3101
--17.4759 2.2122 -18.2935
--16.555 1.90863 -17.996
--16.3599 1.18543 -17.2873
--16.6597 0.2817609 -17.0068
--17.4192 -0.1762871 -16.5829
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--1.38441 -15.8767 -1.15919
--1.63294 -16.6299 -1.84423
--0.979846 -17.3623 -1.62137
--0.26691 -16.8839 -1.05171
--0.01836083 -17.7326 -0.5577269
-0.311614 -18.6345 -0.2386659
--0.300772 -19.1707 0.3533641
--0.45909 -18.9769 1.33908
--0.765792 -18.7706 2.27261
--0.267866 -17.9749 2.66323
--0.476554 -17.9033 3.65093
--0.04862893 -18.6448 4.1154
-0.160754 -19.1816 3.32306
-0.432145 -20.0162 2.86337
-1.35828 -19.9421 3.20509
-0.918236 -20.851 3.25794
-1.00792 -21.6939 3.71865
-0.01846787 -21.9635 3.63551
--0.03478893 -22.8796 3.965
--0.44018 -23.3375 4.74781
--1.29316 -23.6069 5.09817
--1.4422 -23.8758 4.1608
--2.18571 -24.2742 3.69094
--2.84799 -23.7683 4.21335
--2.42618 -22.9348 3.90019
--2.46041 -23.2094 2.95356
--2.39758 -23.2739 1.94176
--2.98297 -22.9221 1.19968
--2.92175 -22.2346 0.5027861
--2.61479 -21.406 0.08836602
--1.72104 -21.5423 0.5203291
--1.36492 -20.7139 0.2088941
--0.681441 -21.3719 0.3890411
-0.221378 -21.737 -0.08934318
--0.01296833 -21.8795 0.8959241
-0.596142 -22.5959 0.6715991
-1.40294 -23.0858 0.4111251
-1.38058 -23.6248 -0.4516429
-1.35347 -24.6271 -0.3329969
-0.476824 -24.7115 0.2140341
--0.118841 -23.9082 0.1092351
-0.162551 -23.5464 0.9382481
--0.528495 -22.8752 0.7937701
--1.22243 -22.4509 0.1072601
--1.94009 -22.2481 -0.5394919
--2.14375 -23.1794 -0.9199809
--2.68979 -23.5751 -1.67526
--3.13772 -24.1382 -2.39865
--3.03463 -25.1308 -2.13476
--3.52823 -25.2435 -2.97538
--4.11751 -24.541 -2.92176
--4.98222 -25.145 -2.96032
--5.28442 -25.6283 -3.73908
--6.24526 -25.5695 -3.52539
--5.69793 -26.1943 -2.89561
--6.10714 -26.8499 -2.29479
--5.51818 -27.2647 -2.97214
--5.18347 -27.0796 -3.90706
--4.28836 -27.3998 -4.09418
--3.36446 -27.6429 -4.18591
--2.82066 -26.8267 -4.15093
--2.53327 -26.1742 -3.36111
--2.53883 -25.7304 -4.16075
--1.83245 -25.1139 -4.50631
--0.970865 -25.526 -4.44269
--1.28663 -26.2739 -3.85732
--1.59705 -27.0396 -4.42883
--1.52632 -27.7935 -5.0979
--0.800441 -28.4785 -5.12727
--0.744699 -28.3136 -6.13472
--0.720131 -29.1246 -6.65237
--0.629731 -28.78 -7.55645
--0.377451 -29.4107 -8.29517
--0.996488 -29.4598 -8.99045
--0.599697 -30.4016 -9.05727
--1.05784 -30.574 -9.88977
--0.277431 -31.1161 -10.1052
-0.408644 -30.4338 -10.2678
-0.978395 -29.7866 -9.76467
-1.29804 -30.5431 -9.27597
-1.76449 -30.7711 -10.1503
-2.72658 -30.573 -10.0078
-3.25293 -30.1211 -9.28215
-3.51152 -30.303 -8.42115
-3.31075 -29.2896 -8.29259
-2.46667 -29.6373 -8.74994
-2.01793 -29.7625 -9.58242
-1.81954 -28.8668 -9.90537
-2.65316 -28.6716 -9.44185
-2.33536 -27.7881 -9.76625
-3.34896 -27.4633 -10.0527
-3.97128 -27.7919 -10.8043
-4.30927 -26.8921 -11.1651
-4.7887 -26.0184 -11.3504
-5.70995 -26.1383 -11.3205
-6.10342 -26.3904 -12.1577
-5.41486 -27.146 -12.2684
-5.54559 -27.9474 -11.7159
-5.04998 -28.5559 -12.2761
-4.11678 -29.0272 -12.3376
-3.28746 -28.39 -12.1586
-2.77907 -28.9011 -12.8448
-2.71111 -28.2776 -13.6278
-2.54822 -28.9496 -14.3251
-3.32498 -28.3929 -14.7103
-4.30863 -28.4893 -14.4465
-5.15146 -27.9711 -14.1983
-5.91513 -27.4989 -13.7535
-6.60183 -27.5979 -14.4791
-7.30611 -28.0657 -15.0896
-7.61482 -28.5404 -15.9428
-6.72906 -29.0013 -16.1311
-6.57845 -29.3164 -17.1116
-5.7474 -29.6489 -17.5644
-5.21519 -30.3931 -17.9417
-4.76158 -29.5123 -17.877
-5.11433 -28.5404 -18.0793
-4.61588 -27.7529 -17.694
-4.30396 -27.9973 -16.7823
-4.87471 -28.7588 -17.0524
-4.37257 -29.4196 -16.515
-4.34907 -30.36 -16.7674
-3.71661 -31.1385 -16.8334
-3.18788 -31.4624 -17.6259
-3.09708 -30.8725 -18.4167
-2.63163 -30.0338 -18.7512
-1.81601 -29.8788 -19.3065
-1.39484 -28.9596 -19.4089
-1.64554 -27.9775 -19.4681
-2.59088 -27.7061 -19.6773
-3.53325 -27.469 -19.8316
-3.70637 -27.0416 -20.7882
-3.97953 -26.526 -21.6369
-4.00849 -25.6369 -22.0054
-4.67819 -24.9864 -22.411
-5.00228 -24.615 -23.2314
-5.30182 -25.4954 -23.6215
-5.18228 -25.8779 -24.57
-4.65137 -26.3726 -25.2504
-5.00133 -27.2703 -24.9781
-5.68137 -27.0381 -25.6138
-5.54698 -26.2542 -26.1818
-4.80806 -26.1418 -26.771
-4.78139 -25.1744 -27.0733
-5.18275 -25.2179 -28.0197
-5.64785 -26.1033 -28.3246
-5.11108 -26.9582 -28.3317
diff --git a/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/moltemplate_files/generate_system_lt.py b/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/moltemplate_files/generate_system_lt.py
deleted file mode 100755
index 796347bb0b..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/moltemplate_files/generate_system_lt.py
+++ /dev/null
@@ -1,301 +0,0 @@
-#!/usr/bin/env python
-
-err_msg = """
-Usage:
-
-   generate_system_lt.py n < monomer_coords.raw > system.lt
-
-Example:
-
-   generate_system_lt.py 30118 47 < coords.raw > system.lt
-
-Explanation:
-     ARGUMENTS:
-         n = total length of the polymer (in monomers)
-         L = the (average) length of each condensin interval (Poisson-
-             distributed)  This is also 1/probability that each monomer
-             is a "condensin monomer".
-
-   (Note: 30117 ~= 128000/4.25, but using 30118 makes interpolation cleaner,
-          and 47 = 200/4.25. Note that 128000 and 200 are for the 10nm model.
-          See the supplemental section of Naumova et al Science 2013, p 18.)
-
-"""
-
-
-import sys
-import random
-from math import *
-
-# Parse the argument list:
-if len(sys.argv) <= 2:
-    sys.stderr.write("Error:\n\nTypical Usage:\n\n"+err_msg+"\n")
-    exit(1)
-N=int(sys.argv[1])
-L=float(sys.argv[2])
-if len(sys.argv) > 3:
-    delta_x = float(sys.argv[3])
-else:
-    delta_x = 2.0
-if len(sys.argv) > 4:
-    x_offset = float(sys.argv[4])
-else:
-    x_offset = -((N-1.0)/2) * delta_x
-
-
-coords = [[0.0, 0.0, 0.0] for i in range(0,N)]
-lines = sys.stdin.readlines()
-if len(lines) != N:
-    sys.stderr.write("Error: Number of lines in input file ("+str(len(lines))+")\n"
-                     "       does not match first argument ("+str(N)+")\n")
-    exit(1)
-for i in range(0, N):
-    coords[i] = map(float, lines[i].split())
-
-# Now calculate the box_boundaries:
-box_bounds_min = [0.0, 0.0, 0.0]
-box_bounds_max = [0.0, 0.0, 0.0]
-for i in range(0, N):
-    for d in range(0, 3):
-        if i == 0:
-            box_bounds_min[d] = coords[i][d]
-            box_bounds_max[d] = coords[i][d]
-        else:
-            if coords[i][d] > box_bounds_max[d]:
-                box_bounds_max[d] = coords[i][d]
-            if coords[i][d] < box_bounds_min[d]:
-                box_bounds_min[d] = coords[i][d]
-
-# Now scale the box boundaries outward by 50%
-box_scale = 1.5
-for d in range(0,3):
-    box_bounds_cen    = 0.5*(box_bounds_max[d] + box_bounds_min[d])
-    box_bounds_width  = box_bounds_max[d] - box_bounds_min[d]
-    box_bounds_min[d] = box_bounds_cen - 0.5*box_scale*box_bounds_width
-    box_bounds_max[d] = box_bounds_cen + 0.5*box_scale*box_bounds_width
-
-# Now calculate the direction each molecule should be pointing at:
-direction_vects = [[0.0, 0.0, 0.0] for i in range(0,N)]
-for d in range(0, 3):
-     direction_vects[0][d] = coords[1][d] - coords[0][d]
-     direction_vects[N-1][d] = coords[N-1][d] - coords[N-2][d]
-for i in range(1, N-1):
-    for d in range(0, 3):
-         direction_vects[i][d] = coords[i+1][d] - coords[i-1][d]
-
-# Optional: normalize the direction vectors
-for i in range(1, N-1):
-    direction_len = 0.0
-    for d in range(0, 3):
-        direction_len += (direction_vects[i][d])**2
-    direction_len = sqrt(direction_len)
-    for d in range(0, 3):
-        direction_vects[i][d] /= direction_len
-
-# Now, begin writing the text for the system.lt file:
-
-sys.stdout.write(
-"""
-import "monomer.lt"      # <-- defines "Monomer"
-import "condensin.lt"    # <-- defines "CondensinMonomer"
-
-
-"""
-)
-
-
-
-# Figure out which monomers are "Monomers" and which monomers are 
-# "CondensinMonomers"
-
-ic = 0 # count the number of condensins added so far
-condensin_is_here = [False for i in range(0, N)]
-for i in range(0, N):
-    #add_condensin_here = random.random() <  (1.0 / L)
-    add_condensin_here = random.random() <  (1.0 / (L-2.0))
-
-    # We do not allow condensin at successive sites separated by less than 2
-    # subunits (the "L-2.0" above is to compensate for this)
-    if (((i > 0) and condensin_is_here[i-1]) or
-        ((i > 1) and condensin_is_here[i-2])):
-        add_condensin_here = False
-
-    if add_condensin_here:
-        condensin_is_here[i] = True
-        ic += 1
-Nc = ic
-
-
-ic = 0
-for i in range(0, N):
-    if condensin_is_here[i]:
-        sys.stdout.write("condensins["+str(ic)+"] = new CondensinMonomer.scale(0.5,0.8,0.8).rotvv(1,0,0,")
-        ic+=1
-    else:
-        sys.stdout.write("monomers["+str(i)+"] = new Monomer.scale(0.5,0.8,0.8).rotvv(1,0,0,")
-    sys.stdout.write(str(direction_vects[i][0])+","
-                     +str(direction_vects[i][1])+","
-                     +str(direction_vects[i][2])+
-                     ").move("
-                     +str(coords[i][0])+","
-                     +str(coords[i][1])+","
-                     +str(coords[i][2])+")\n")
-
-    #if condensin_is_here[i]:
-    #    if i < N-1:
-    #        sys.stdout.write("\n"
-    #                         "#(override the dihedral angle for this monomer)\n"
-    #                         "write(\"Data Dihedrals\") {\n"
-    #                         "  $dihedral:twistor"+str(i+1)+" @dihedral:CondensinMonomer/TWISTOR $atom:monomers["+str(i)+"]/t $atom:monomers["+str(i)+"]/c $atom:monomers["+str(i+1)+"]/c $atom:monomers["+str(i+1)+"]/t\n"
-    #                         "}\n"
-    #                         "\n")
-
-
-
-sys.stdout.write(
-"""
-
-# ---------------- simulation box -----------------
-
-# Now define a box big enough to hold a polymer with this (initial) shape
-
-"""
-)
-
-
-sys.stdout.write("write_once(\"Data Boundary\") {\n"
-                 +str(box_bounds_min[0])+"  "+str(box_bounds_max[0])+" xlo xhi\n"
-                 +str(box_bounds_min[1])+"  "+str(box_bounds_max[1])+" ylo yhi\n"
-                 +str(box_bounds_min[2])+"  "+str(box_bounds_max[2])+" zlo zhi\n"
-                 "}\n\n\n")
-
-
-sys.stdout.write(
-"""
-# What kind of boundary conditions are we using?
-
-write_once("In Init") {
-  boundary s s s      # <-- boundary conditions in x y z directions
-  #boundary p p p      # <-- boundary conditions in x y z directions
-}
-# "p" stands for "periodic"
-# "s" stands for "shrink-wrapped" (non-periodic)
-
-
-# ---- Bonds ----
-
-
-write_once("In Settings") {
-  #  10nm model:
-  #bond_coeff @bond:backbone harmonic 100.0 1.0
-  #  30nm fiber (4.25^(1/3)=1.6198059006387417)
-  bond_coeff @bond:backbone harmonic 100.0 1.6198059006387417
-}
-
-
-"""
-)
-
-
-sys.stdout.write("write(\"Data Bonds\") {\n")
-
-# Old bond-loop was simple:
-#for i in range(0, N-1):
-#     sys.stdout.write("  $bond:b"+str(i+1)+" @bond:backbone $atom:monomers["+str(i)+"]/a  $atom:monomers["+str(i+1)+"]/a\n")
-
-ic = 0
-for i in range(0, N-1):
-    #sys.stderr.write("i="+str(i)+", ic="+str(ic)+", Nc="+str(Nc)+"\n")
-
-    # Figure out if the first atom in the bond pair 
-    # belongs to a regular Monomer or a CondensinMonomer
-    if condensin_is_here[i]:
-        sys.stdout.write("  $bond:b"+str(i+1)+" @bond:backbone $atom:condensins["+str(ic)+"]/a")
-        ic+=1
-    else:
-        sys.stdout.write("  $bond:b"+str(i+1)+" @bond:backbone $atom:monomers["+str(i)+"]/a")
-
-    # Do the same thing for the second atom in the bond pair
-    if condensin_is_here[i+1]:
-        assert(ic<Nc)
-        sys.stdout.write("  $atom:condensins["+str(ic)+"]/a\n")
-    else:
-        sys.stdout.write("  $atom:monomers["+str(i+1)+"]/a\n")
-
-sys.stdout.write("}\n\n\n")
-
-
-sys.stdout.write("""
-
-write_once("Data Angles By Type") {
-  @angle:backbone  @atom:*  @atom:*  @atom:*  @bond:backbone  @bond:backbone
-}
-
-write_once("In Settings") {
-  # Most parameters here were taken from the supplemental material of 
-  # Naumova et al. Science 2013 (simulations by Maxim Imakaev, see Supp Mat)
-  #angle_coeff @angle:backbone cosine 5.0                 #<-10nm fiber
-  angle_coeff @angle:backbone cosine 1.1764705882352942  #<-30nm fiber
-}
-
-""")
-
-
-sys.stdout.write(
-"""
-
-# ---- Condensins randomly located on the polymer ----
-
-# Stage 1:
-# Add bonds between consecutive condensin anchors.
-# Imakaev calls this "stage 1: linear compaction":
-
-"""
-)
-
-sys.stdout.write("write(\"Data Bonds\") {\n")
-ic = 0
-for i in range(0, N):
-    if condensin_is_here[i]:
-        if (0 < ic):
-            sys.stdout.write("  $bond:bstage1_"+str(ic-1)+"  @bond:stage1  $atom:condensins["+str(ic-1)+"]/a $atom:condensins["+str(ic)+"]/a\n")
-        ic += 1
-
-sys.stdout.write("}\n\n")
-
-
-
-sys.stdout.write("""
-
-# Stage 2:
-# Add additional bonds between all pairs of condensin anchors
-# in a window of |ic-jc| <= 30 anchors (along the chain).
-# In the paper, they call this stage 2 axial compression.
-
-write("Data Bonds") {
-""")
-
-jcwindowsize = 30
-for ic in range(0, Nc):
-    #jcmin = max(ic-jcwindowsize, 0)
-    #jcmax = min(ic+jcwindowsize, Nc-1)
-    jcmax = min(ic+jcwindowsize, Nc-1)
-    for jc in range(ic+2, jcmax+1):
-        sys.stdout.write("  $bond:bstage2_"+str(ic)+"_"+str(jc)+"  @bond:stage2  $atom:condensins["+str(ic)+"]/a  $atom:condensins["+str(jc)+"]/a\n")
-
-sys.stdout.write("}\n")
-
-
-sys.stdout.write("""
-
-write_once("In Settings") {
-  # stage 1 bonds are initially off
-  bond_coeff @bond:stage1 harmonic 0.0 0.5   # <--(we can override this later)"
-  # stage 2 bonds are initially off
-  bond_coeff @bond:stage2 harmonic 0.0 0.0   # <--(we can override this later)"
-}
-
-""")
-
-sys.stdout.write("\n\n# "+str(Nc)+" condensin molecules added\n\n")
-sys.stderr.write("\n\n# "+str(Nc)+" condensin molecules added\n\n")
diff --git a/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/moltemplate_files/interpolate_coords.py b/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/moltemplate_files/interpolate_coords.py
deleted file mode 100755
index 06f995931d..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/moltemplate_files/interpolate_coords.py
+++ /dev/null
@@ -1,74 +0,0 @@
-#!/usr/bin/env python
-
-
-err_msg = """
-Usage:
-
-   interpolate_coords.py Ndesired [scale] < coords_orig.raw > coords.raw
-
-Example:
-
-   interpolate_coords.py 30118 3.0 < coords_orig.raw > coords.raw
-
-   # (Note: 30117 ~= 128000/4.25, but using 30118 makes interpolation cleaner.
-   #        See the supplemental section of Naumova et al Science 2013, p 18.)
-
-"""
-
-
-import sys
-from math import *
-
-# Parse the argument list:
-if len(sys.argv) <= 1:
-    sys.stderr.write("Error:\n\nTypical Usage:\n\n"+err_msg+"\n")
-    exit(1)
-
-n_new = int(sys.argv[1])
-
-if len(sys.argv) > 2:
-    scale = float(sys.argv[2])
-else:
-    scale = 1.0
-
-coords_orig = []
-
-lines = sys.stdin.readlines()
-
-for line in lines:
-    tokens = line.split()
-    if (len(tokens) > 0):
-        coords_orig.append(map(float, tokens))
-        g_dim = len(tokens)
-
-n_orig = len(coords_orig)
-
-if n_orig < 2:
-    sys.stderr.write("Error:\n\nInput file contains less than two lines of coordinates\n")
-    exit(1)
-
-if n_new < 2:
-    sys.stderr.write("Error:\n\nOutput file will contain less than two lines of coordinates\n")
-    exit(1)
-
-coords_new = [[0.0 for d in range(0, g_dim)] for i in range(0, n_new)]
-
-for i_new in range(0, n_new):
-    I_orig = (i_new) * (float(n_orig-1) / float(n_new-1))
-    i_orig = int(floor(I_orig))
-    i_remainder = I_orig - i_orig
-
-    if (i_new < n_new-1):
-        for d in range(0, g_dim):
-            coords_new[i_new][d] = scale*(coords_orig[i_orig][d]
-                                          +
-                                          i_remainder*(coords_orig[i_orig+1][d]-
-                                                       coords_orig[i_orig][d]))
-    else:
-        for d in range(0, g_dim):
-            coords_new[i_new][d] = scale*coords_orig[n_orig-1][d]
-
-    # print the coordates
-    for d in range(0, g_dim-1):
-        sys.stdout.write(str(coords_new[i_new][d]) + ' ')
-    sys.stdout.write(str(coords_new[i_new][g_dim-1]) + "\n")
diff --git a/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/moltemplate_files/monomer.lt b/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/moltemplate_files/monomer.lt
deleted file mode 100644
index 9ef2b03984..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/moltemplate_files/monomer.lt
+++ /dev/null
@@ -1,84 +0,0 @@
-# This file contains the definition of a molecule named "Monomer".
-# (This particular molecule contain only one atom, but that is up to you.)
-# Later, multiple monomers can be connected together to build a molecule.
-
-
-
-Monomer {
-
-  # atom-id  mol-id(ignore)  atom-type    q      x        y        z
-
-  write("Data Atoms") {
-    $atom:a     $mol          @atom:A   0.000  0.00000  0.00000  0.00000
-  }
-
-  # (The x y z positions will be changed later with move commands
-  #  You can spedify charge and other properties by changing the atom_style.)
-
-
-
-  # atom-type  mass
-
-  write_once("Data Masses") {
-    @atom:A     1.0
-  }
-
-  # pairwise interactions (between non-bonded atoms):
-  #
-  #   U(r) = 4*eps*((r/sig)^12 - (r/sig)^6)
-  # 
-  # Note: when sigma=0.8908987181403393=2^(1/6), the minimia is at r=1.0
-  #
-  #           atom-type atom-type  pair_style epsilon  sigma   rcutoff
-
-  write_once("In Settings") {
-    # I usually use sigma = 2^(-(1/6)), with a cutoff of 1
-    #pair_coeff  @atom:A  @atom:A   lj/cut  1.0 0.8908987181403393 1.0
-    # In the 2013 Science (metaphase) paper, Imakaev used sigma=1.0
-    # with a cutoff of 2^(1/6).  Here we are trying to reproduce his results.
-    #    10nm fiber
-    #pair_coeff  @atom:A  @atom:A   lj/cut   1.0      1.0   1.122462048309373
-    #    30nm fiber (4.25^(1/2)=2.0615528128088303)
-    #pair_coeff @atom:A @atom:A lj/cut 1.0 2.0615528128088303 2.314014792963349
-    #    30nm fiber (4.25^(1/3)=1.6198059006387417)
-    pair_coeff @atom:A @atom:A lj/cut 1.0 1.6198059006387417 1.8181706490945708
-  }
-
-} # Monomer
-
-
-
-
-# --------------------------------------------------------------------
-#
-# At some point we need to specify which force-field styles we want.
-# LAMMPS also allows you to customize the kinds of properties you want
-# each atom to have (the "atom_style"), such as charge, molecule-id, dipole etc.
-# I typically specify this here.  Doing it this way means that all systems built
-# from "Monomers" (ie which import "monomer.lt") share these atom-styles 
-# and force-field styles by default.  You can override these settings later.
-
-
-write_once("In Init") {
-  # Default styles for molecules built out of "Monomers"
-  units           lj
-  atom_style      full
-
-  bond_style      hybrid harmonic table linear 4001
-  angle_style     hybrid cosine
-  dihedral_style  none
-
-  #   If you need angles, dihedrals and impropers, uncomment or replace:
-  # angle_style     hybrid harmonic
-  # dihedral_style  hybrid fourier
-
-  pair_style      hybrid lj/cut 2.5
-
-  #   If you are using gpu acceleration uncomment these lines:
-  # package gpu force/neigh 0 0 1.0
-  # pair_style    hybrid lj/cut/gpu 4.0
-
-  pair_modify     mix arithmetic
-  special_bonds   lj/coul  1 1 1
-}
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/moltemplate_files/table_bonds_stage2.dat b/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/moltemplate_files/table_bonds_stage2.dat
deleted file mode 100644
index 1bfb911c09..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/moltemplate_files/table_bonds_stage2.dat
+++ /dev/null
@@ -1,4011 +0,0 @@
-# This table contains the bond potential between condensin-anchors 
-# used by Imakaev in the Science 2013 (metaphase chromatin HiC) paper,
-# two-stage model, during stage 2.
-#
-# i r_i  U(r_i)  -dU/dr|r_i
-#   where U(r) = step(d-3) * abs(d-3) * 10
-
-STAGE2
-N 4001  FP 0 0  EQ 0
-
-1  0 0 0
-2  .05 0 0
-3  .10 0 0
-4  .15 0 0
-5  .20 0 0
-6  .25 0 0
-7  .30 0 0
-8  .35 0 0
-9  .40 0 0
-10  .45 0 0
-11  .50 0 0
-12  .55 0 0
-13  .60 0 0
-14  .65 0 0
-15  .70 0 0
-16  .75 0 0
-17  .80 0 0
-18  .85 0 0
-19  .90 0 0
-20  .95 0 0
-21  1.00 0 0
-22  1.05 0 0
-23  1.10 0 0
-24  1.15 0 0
-25  1.20 0 0
-26  1.25 0 0
-27  1.30 0 0
-28  1.35 0 0
-29  1.40 0 0
-30  1.45 0 0
-31  1.50 0 0
-32  1.55 0 0
-33  1.60 0 0
-34  1.65 0 0
-35  1.70 0 0
-36  1.75 0 0
-37  1.80 0 0
-38  1.85 0 0
-39  1.90 0 0
-40  1.95 0 0
-41  2.00 0 0
-42  2.05 0 0
-43  2.10 0 0
-44  2.15 0 0
-45  2.20 0 0
-46  2.25 0 0
-47  2.30 0 0
-48  2.35 0 0
-49  2.40 0 0
-50  2.45 0 0
-51  2.50 0 0
-52  2.55 0 0
-53  2.60 0 0
-54  2.65 0 0
-55  2.70 0 0
-56  2.75 0 0
-57  2.80 0 0
-58  2.85 0 0
-59  2.90 0 0
-60  2.95 0 0
-61 3.0 0 -5
-62  3.05 .5 -10
-63  3.10 1.0 -10
-64  3.15 1.5 -10
-65  3.20 2.0 -10
-66  3.25 2.5 -10
-67  3.30 3.0 -10
-68  3.35 3.5 -10
-69  3.40 4.0 -10
-70  3.45 4.5 -10
-71  3.50 5.0 -10
-72  3.55 5.5 -10
-73  3.60 6.0 -10
-74  3.65 6.5 -10
-75  3.70 7.0 -10
-76  3.75 7.5 -10
-77  3.80 8.0 -10
-78  3.85 8.5 -10
-79  3.90 9.0 -10
-80  3.95 9.5 -10
-81  4.00 10.0 -10
-82  4.05 10.5 -10
-83  4.10 11.0 -10
-84  4.15 11.5 -10
-85  4.20 12.0 -10
-86  4.25 12.5 -10
-87  4.30 13.0 -10
-88  4.35 13.5 -10
-89  4.40 14.0 -10
-90  4.45 14.5 -10
-91  4.50 15.0 -10
-92  4.55 15.5 -10
-93  4.60 16.0 -10
-94  4.65 16.5 -10
-95  4.70 17.0 -10
-96  4.75 17.5 -10
-97  4.80 18.0 -10
-98  4.85 18.5 -10
-99  4.90 19.0 -10
-100  4.95 19.5 -10
-101  5.00 20.0 -10
-102  5.05 20.5 -10
-103  5.10 21.0 -10
-104  5.15 21.5 -10
-105  5.20 22.0 -10
-106  5.25 22.5 -10
-107  5.30 23.0 -10
-108  5.35 23.5 -10
-109  5.40 24.0 -10
-110  5.45 24.5 -10
-111  5.50 25.0 -10
-112  5.55 25.5 -10
-113  5.60 26.0 -10
-114  5.65 26.5 -10
-115  5.70 27.0 -10
-116  5.75 27.5 -10
-117  5.80 28.0 -10
-118  5.85 28.5 -10
-119  5.90 29.0 -10
-120  5.95 29.5 -10
-121  6.00 30.0 -10
-122  6.05 30.5 -10
-123  6.10 31.0 -10
-124  6.15 31.5 -10
-125  6.20 32.0 -10
-126  6.25 32.5 -10
-127  6.30 33.0 -10
-128  6.35 33.5 -10
-129  6.40 34.0 -10
-130  6.45 34.5 -10
-131  6.50 35.0 -10
-132  6.55 35.5 -10
-133  6.60 36.0 -10
-134  6.65 36.5 -10
-135  6.70 37.0 -10
-136  6.75 37.5 -10
-137  6.80 38.0 -10
-138  6.85 38.5 -10
-139  6.90 39.0 -10
-140  6.95 39.5 -10
-141  7.00 40.0 -10
-142  7.05 40.5 -10
-143  7.10 41.0 -10
-144  7.15 41.5 -10
-145  7.20 42.0 -10
-146  7.25 42.5 -10
-147  7.30 43.0 -10
-148  7.35 43.5 -10
-149  7.40 44.0 -10
-150  7.45 44.5 -10
-151  7.50 45.0 -10
-152  7.55 45.5 -10
-153  7.60 46.0 -10
-154  7.65 46.5 -10
-155  7.70 47.0 -10
-156  7.75 47.5 -10
-157  7.80 48.0 -10
-158  7.85 48.5 -10
-159  7.90 49.0 -10
-160  7.95 49.5 -10
-161  8.00 50.0 -10
-162  8.05 50.5 -10
-163  8.10 51.0 -10
-164  8.15 51.5 -10
-165  8.20 52.0 -10
-166  8.25 52.5 -10
-167  8.30 53.0 -10
-168  8.35 53.5 -10
-169  8.40 54.0 -10
-170  8.45 54.5 -10
-171  8.50 55.0 -10
-172  8.55 55.5 -10
-173  8.60 56.0 -10
-174  8.65 56.5 -10
-175  8.70 57.0 -10
-176  8.75 57.5 -10
-177  8.80 58.0 -10
-178  8.85 58.5 -10
-179  8.90 59.0 -10
-180  8.95 59.5 -10
-181  9.00 60.0 -10
-182  9.05 60.5 -10
-183  9.10 61.0 -10
-184  9.15 61.5 -10
-185  9.20 62.0 -10
-186  9.25 62.5 -10
-187  9.30 63.0 -10
-188  9.35 63.5 -10
-189  9.40 64.0 -10
-190  9.45 64.5 -10
-191  9.50 65.0 -10
-192  9.55 65.5 -10
-193  9.60 66.0 -10
-194  9.65 66.5 -10
-195  9.70 67.0 -10
-196  9.75 67.5 -10
-197  9.80 68.0 -10
-198  9.85 68.5 -10
-199  9.90 69.0 -10
-200  9.95 69.5 -10
-201  10.00 70.0 -10
-202  10.05 70.5 -10
-203  10.10 71.0 -10
-204  10.15 71.5 -10
-205  10.20 72.0 -10
-206  10.25 72.5 -10
-207  10.30 73.0 -10
-208  10.35 73.5 -10
-209  10.40 74.0 -10
-210  10.45 74.5 -10
-211  10.50 75.0 -10
-212  10.55 75.5 -10
-213  10.60 76.0 -10
-214  10.65 76.5 -10
-215  10.70 77.0 -10
-216  10.75 77.5 -10
-217  10.80 78.0 -10
-218  10.85 78.5 -10
-219  10.90 79.0 -10
-220  10.95 79.5 -10
-221  11.00 80.0 -10
-222  11.05 80.5 -10
-223  11.10 81.0 -10
-224  11.15 81.5 -10
-225  11.20 82.0 -10
-226  11.25 82.5 -10
-227  11.30 83.0 -10
-228  11.35 83.5 -10
-229  11.40 84.0 -10
-230  11.45 84.5 -10
-231  11.50 85.0 -10
-232  11.55 85.5 -10
-233  11.60 86.0 -10
-234  11.65 86.5 -10
-235  11.70 87.0 -10
-236  11.75 87.5 -10
-237  11.80 88.0 -10
-238  11.85 88.5 -10
-239  11.90 89.0 -10
-240  11.95 89.5 -10
-241  12.00 90.0 -10
-242  12.05 90.5 -10
-243  12.10 91.0 -10
-244  12.15 91.5 -10
-245  12.20 92.0 -10
-246  12.25 92.5 -10
-247  12.30 93.0 -10
-248  12.35 93.5 -10
-249  12.40 94.0 -10
-250  12.45 94.5 -10
-251  12.50 95.0 -10
-252  12.55 95.5 -10
-253  12.60 96.0 -10
-254  12.65 96.5 -10
-255  12.70 97.0 -10
-256  12.75 97.5 -10
-257  12.80 98.0 -10
-258  12.85 98.5 -10
-259  12.90 99.0 -10
-260  12.95 99.5 -10
-261  13.00 100.0 -10
-262  13.05 100.5 -10
-263  13.10 101.0 -10
-264  13.15 101.5 -10
-265  13.20 102.0 -10
-266  13.25 102.5 -10
-267  13.30 103.0 -10
-268  13.35 103.5 -10
-269  13.40 104.0 -10
-270  13.45 104.5 -10
-271  13.50 105.0 -10
-272  13.55 105.5 -10
-273  13.60 106.0 -10
-274  13.65 106.5 -10
-275  13.70 107.0 -10
-276  13.75 107.5 -10
-277  13.80 108.0 -10
-278  13.85 108.5 -10
-279  13.90 109.0 -10
-280  13.95 109.5 -10
-281  14.00 110.0 -10
-282  14.05 110.5 -10
-283  14.10 111.0 -10
-284  14.15 111.5 -10
-285  14.20 112.0 -10
-286  14.25 112.5 -10
-287  14.30 113.0 -10
-288  14.35 113.5 -10
-289  14.40 114.0 -10
-290  14.45 114.5 -10
-291  14.50 115.0 -10
-292  14.55 115.5 -10
-293  14.60 116.0 -10
-294  14.65 116.5 -10
-295  14.70 117.0 -10
-296  14.75 117.5 -10
-297  14.80 118.0 -10
-298  14.85 118.5 -10
-299  14.90 119.0 -10
-300  14.95 119.5 -10
-301  15.00 120.0 -10
-302  15.05 120.5 -10
-303  15.10 121.0 -10
-304  15.15 121.5 -10
-305  15.20 122.0 -10
-306  15.25 122.5 -10
-307  15.30 123.0 -10
-308  15.35 123.5 -10
-309  15.40 124.0 -10
-310  15.45 124.5 -10
-311  15.50 125.0 -10
-312  15.55 125.5 -10
-313  15.60 126.0 -10
-314  15.65 126.5 -10
-315  15.70 127.0 -10
-316  15.75 127.5 -10
-317  15.80 128.0 -10
-318  15.85 128.5 -10
-319  15.90 129.0 -10
-320  15.95 129.5 -10
-321  16.00 130.0 -10
-322  16.05 130.5 -10
-323  16.10 131.0 -10
-324  16.15 131.5 -10
-325  16.20 132.0 -10
-326  16.25 132.5 -10
-327  16.30 133.0 -10
-328  16.35 133.5 -10
-329  16.40 134.0 -10
-330  16.45 134.5 -10
-331  16.50 135.0 -10
-332  16.55 135.5 -10
-333  16.60 136.0 -10
-334  16.65 136.5 -10
-335  16.70 137.0 -10
-336  16.75 137.5 -10
-337  16.80 138.0 -10
-338  16.85 138.5 -10
-339  16.90 139.0 -10
-340  16.95 139.5 -10
-341  17.00 140.0 -10
-342  17.05 140.5 -10
-343  17.10 141.0 -10
-344  17.15 141.5 -10
-345  17.20 142.0 -10
-346  17.25 142.5 -10
-347  17.30 143.0 -10
-348  17.35 143.5 -10
-349  17.40 144.0 -10
-350  17.45 144.5 -10
-351  17.50 145.0 -10
-352  17.55 145.5 -10
-353  17.60 146.0 -10
-354  17.65 146.5 -10
-355  17.70 147.0 -10
-356  17.75 147.5 -10
-357  17.80 148.0 -10
-358  17.85 148.5 -10
-359  17.90 149.0 -10
-360  17.95 149.5 -10
-361  18.00 150.0 -10
-362  18.05 150.5 -10
-363  18.10 151.0 -10
-364  18.15 151.5 -10
-365  18.20 152.0 -10
-366  18.25 152.5 -10
-367  18.30 153.0 -10
-368  18.35 153.5 -10
-369  18.40 154.0 -10
-370  18.45 154.5 -10
-371  18.50 155.0 -10
-372  18.55 155.5 -10
-373  18.60 156.0 -10
-374  18.65 156.5 -10
-375  18.70 157.0 -10
-376  18.75 157.5 -10
-377  18.80 158.0 -10
-378  18.85 158.5 -10
-379  18.90 159.0 -10
-380  18.95 159.5 -10
-381  19.00 160.0 -10
-382  19.05 160.5 -10
-383  19.10 161.0 -10
-384  19.15 161.5 -10
-385  19.20 162.0 -10
-386  19.25 162.5 -10
-387  19.30 163.0 -10
-388  19.35 163.5 -10
-389  19.40 164.0 -10
-390  19.45 164.5 -10
-391  19.50 165.0 -10
-392  19.55 165.5 -10
-393  19.60 166.0 -10
-394  19.65 166.5 -10
-395  19.70 167.0 -10
-396  19.75 167.5 -10
-397  19.80 168.0 -10
-398  19.85 168.5 -10
-399  19.90 169.0 -10
-400  19.95 169.5 -10
-401  20.00 170.0 -10
-402  20.05 170.5 -10
-403  20.10 171.0 -10
-404  20.15 171.5 -10
-405  20.20 172.0 -10
-406  20.25 172.5 -10
-407  20.30 173.0 -10
-408  20.35 173.5 -10
-409  20.40 174.0 -10
-410  20.45 174.5 -10
-411  20.50 175.0 -10
-412  20.55 175.5 -10
-413  20.60 176.0 -10
-414  20.65 176.5 -10
-415  20.70 177.0 -10
-416  20.75 177.5 -10
-417  20.80 178.0 -10
-418  20.85 178.5 -10
-419  20.90 179.0 -10
-420  20.95 179.5 -10
-421  21.00 180.0 -10
-422  21.05 180.5 -10
-423  21.10 181.0 -10
-424  21.15 181.5 -10
-425  21.20 182.0 -10
-426  21.25 182.5 -10
-427  21.30 183.0 -10
-428  21.35 183.5 -10
-429  21.40 184.0 -10
-430  21.45 184.5 -10
-431  21.50 185.0 -10
-432  21.55 185.5 -10
-433  21.60 186.0 -10
-434  21.65 186.5 -10
-435  21.70 187.0 -10
-436  21.75 187.5 -10
-437  21.80 188.0 -10
-438  21.85 188.5 -10
-439  21.90 189.0 -10
-440  21.95 189.5 -10
-441  22.00 190.0 -10
-442  22.05 190.5 -10
-443  22.10 191.0 -10
-444  22.15 191.5 -10
-445  22.20 192.0 -10
-446  22.25 192.5 -10
-447  22.30 193.0 -10
-448  22.35 193.5 -10
-449  22.40 194.0 -10
-450  22.45 194.5 -10
-451  22.50 195.0 -10
-452  22.55 195.5 -10
-453  22.60 196.0 -10
-454  22.65 196.5 -10
-455  22.70 197.0 -10
-456  22.75 197.5 -10
-457  22.80 198.0 -10
-458  22.85 198.5 -10
-459  22.90 199.0 -10
-460  22.95 199.5 -10
-461  23.00 200.0 -10
-462  23.05 200.5 -10
-463  23.10 201.0 -10
-464  23.15 201.5 -10
-465  23.20 202.0 -10
-466  23.25 202.5 -10
-467  23.30 203.0 -10
-468  23.35 203.5 -10
-469  23.40 204.0 -10
-470  23.45 204.5 -10
-471  23.50 205.0 -10
-472  23.55 205.5 -10
-473  23.60 206.0 -10
-474  23.65 206.5 -10
-475  23.70 207.0 -10
-476  23.75 207.5 -10
-477  23.80 208.0 -10
-478  23.85 208.5 -10
-479  23.90 209.0 -10
-480  23.95 209.5 -10
-481  24.00 210.0 -10
-482  24.05 210.5 -10
-483  24.10 211.0 -10
-484  24.15 211.5 -10
-485  24.20 212.0 -10
-486  24.25 212.5 -10
-487  24.30 213.0 -10
-488  24.35 213.5 -10
-489  24.40 214.0 -10
-490  24.45 214.5 -10
-491  24.50 215.0 -10
-492  24.55 215.5 -10
-493  24.60 216.0 -10
-494  24.65 216.5 -10
-495  24.70 217.0 -10
-496  24.75 217.5 -10
-497  24.80 218.0 -10
-498  24.85 218.5 -10
-499  24.90 219.0 -10
-500  24.95 219.5 -10
-501  25.00 220.0 -10
-502  25.05 220.5 -10
-503  25.10 221.0 -10
-504  25.15 221.5 -10
-505  25.20 222.0 -10
-506  25.25 222.5 -10
-507  25.30 223.0 -10
-508  25.35 223.5 -10
-509  25.40 224.0 -10
-510  25.45 224.5 -10
-511  25.50 225.0 -10
-512  25.55 225.5 -10
-513  25.60 226.0 -10
-514  25.65 226.5 -10
-515  25.70 227.0 -10
-516  25.75 227.5 -10
-517  25.80 228.0 -10
-518  25.85 228.5 -10
-519  25.90 229.0 -10
-520  25.95 229.5 -10
-521  26.00 230.0 -10
-522  26.05 230.5 -10
-523  26.10 231.0 -10
-524  26.15 231.5 -10
-525  26.20 232.0 -10
-526  26.25 232.5 -10
-527  26.30 233.0 -10
-528  26.35 233.5 -10
-529  26.40 234.0 -10
-530  26.45 234.5 -10
-531  26.50 235.0 -10
-532  26.55 235.5 -10
-533  26.60 236.0 -10
-534  26.65 236.5 -10
-535  26.70 237.0 -10
-536  26.75 237.5 -10
-537  26.80 238.0 -10
-538  26.85 238.5 -10
-539  26.90 239.0 -10
-540  26.95 239.5 -10
-541  27.00 240.0 -10
-542  27.05 240.5 -10
-543  27.10 241.0 -10
-544  27.15 241.5 -10
-545  27.20 242.0 -10
-546  27.25 242.5 -10
-547  27.30 243.0 -10
-548  27.35 243.5 -10
-549  27.40 244.0 -10
-550  27.45 244.5 -10
-551  27.50 245.0 -10
-552  27.55 245.5 -10
-553  27.60 246.0 -10
-554  27.65 246.5 -10
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-3911  195.50 1925.0 -10
-3912  195.55 1925.5 -10
-3913  195.60 1926.0 -10
-3914  195.65 1926.5 -10
-3915  195.70 1927.0 -10
-3916  195.75 1927.5 -10
-3917  195.80 1928.0 -10
-3918  195.85 1928.5 -10
-3919  195.90 1929.0 -10
-3920  195.95 1929.5 -10
-3921  196.00 1930.0 -10
-3922  196.05 1930.5 -10
-3923  196.10 1931.0 -10
-3924  196.15 1931.5 -10
-3925  196.20 1932.0 -10
-3926  196.25 1932.5 -10
-3927  196.30 1933.0 -10
-3928  196.35 1933.5 -10
-3929  196.40 1934.0 -10
-3930  196.45 1934.5 -10
-3931  196.50 1935.0 -10
-3932  196.55 1935.5 -10
-3933  196.60 1936.0 -10
-3934  196.65 1936.5 -10
-3935  196.70 1937.0 -10
-3936  196.75 1937.5 -10
-3937  196.80 1938.0 -10
-3938  196.85 1938.5 -10
-3939  196.90 1939.0 -10
-3940  196.95 1939.5 -10
-3941  197.00 1940.0 -10
-3942  197.05 1940.5 -10
-3943  197.10 1941.0 -10
-3944  197.15 1941.5 -10
-3945  197.20 1942.0 -10
-3946  197.25 1942.5 -10
-3947  197.30 1943.0 -10
-3948  197.35 1943.5 -10
-3949  197.40 1944.0 -10
-3950  197.45 1944.5 -10
-3951  197.50 1945.0 -10
-3952  197.55 1945.5 -10
-3953  197.60 1946.0 -10
-3954  197.65 1946.5 -10
-3955  197.70 1947.0 -10
-3956  197.75 1947.5 -10
-3957  197.80 1948.0 -10
-3958  197.85 1948.5 -10
-3959  197.90 1949.0 -10
-3960  197.95 1949.5 -10
-3961  198.00 1950.0 -10
-3962  198.05 1950.5 -10
-3963  198.10 1951.0 -10
-3964  198.15 1951.5 -10
-3965  198.20 1952.0 -10
-3966  198.25 1952.5 -10
-3967  198.30 1953.0 -10
-3968  198.35 1953.5 -10
-3969  198.40 1954.0 -10
-3970  198.45 1954.5 -10
-3971  198.50 1955.0 -10
-3972  198.55 1955.5 -10
-3973  198.60 1956.0 -10
-3974  198.65 1956.5 -10
-3975  198.70 1957.0 -10
-3976  198.75 1957.5 -10
-3977  198.80 1958.0 -10
-3978  198.85 1958.5 -10
-3979  198.90 1959.0 -10
-3980  198.95 1959.5 -10
-3981  199.00 1960.0 -10
-3982  199.05 1960.5 -10
-3983  199.10 1961.0 -10
-3984  199.15 1961.5 -10
-3985  199.20 1962.0 -10
-3986  199.25 1962.5 -10
-3987  199.30 1963.0 -10
-3988  199.35 1963.5 -10
-3989  199.40 1964.0 -10
-3990  199.45 1964.5 -10
-3991  199.50 1965.0 -10
-3992  199.55 1965.5 -10
-3993  199.60 1966.0 -10
-3994  199.65 1966.5 -10
-3995  199.70 1967.0 -10
-3996  199.75 1967.5 -10
-3997  199.80 1968.0 -10
-3998  199.85 1968.5 -10
-3999  199.90 1969.0 -10
-4000  199.95 1969.5 -10
-4001  200.00 1970.0 -10
diff --git a/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/run.in.min b/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/run.in.min
deleted file mode 100644
index c8c28cd7a1..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/run.in.min
+++ /dev/null
@@ -1,41 +0,0 @@
-#########################################################
-#    Example how to run this file:
-#
-# 1) Choose a ransom seed (in this case 141203)
-#    (or use `bash -c 'echo $RANDOM'`)
-#
-# 2) Then, from the shell, invoke LAMMPS to collapse the polymer:
-#
-#   lmp_ubuntu_parallel -i run.in -var seed 141203
-#
-#########################################################
-# eg:
-# time mpirun -np 2 lmp_ubuntu_parallel -i run.in.min
-#########################################################
-
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-dump    1 all custom 10000 traj_min.lammpstrj id mol type x y z ix iy iz
-thermo_style    custom step pe etotal vol epair ebond eangle edihed
-thermo_modify   norm no  #(report total energy not energy / num_atoms)
-thermo          100    #(time interval for printing out "thermo" data)
-
-# Now minimize the system:
-
-min_style quickmin
-min_modify dmax 0.05
-minimize 1.0e-7 1.0e-8 30000 100000000
-
-write_data system_after_min.data
diff --git a/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/run.in.stage1 b/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/run.in.stage1
deleted file mode 100644
index bf129df04f..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/run.in.stage1
+++ /dev/null
@@ -1,110 +0,0 @@
-# PREREQUISITES:  You must run LAMMPS using "run.in.min" beforehand.
-#             (This will create the "system_after_min0.data" file needed below.)
-#########################################################
-# Run using:
-#
-#   lmp_ubuntu_parallel -i run.in.stage1
-#
-#########################################################
-#  GPUs:
-#  To enable gpu acceleration, make sure settings.in.init includes this line:
-#     package gpu force/neigh 0 0 1.0     (make sure it is not commented out.)
-#  ...and replace "lj/cut" in the "settings.in.init" and "settings.in.settings"
-#     files with "lj/cut/gpu"
-
-
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-#read_data system.data
-read_data system_after_min.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-# DON'T MINIMIZE FIRST UNLESS YOU CHOOSE THE CORRECT INITIAL KbondC FORMULA
-#thermo_style    custom step pe etotal vol epair ebond eangle edihed
-#thermo_modify   norm no  #(report total energy not energy / num_atoms)
-#thermo          20    #(time interval for printing out "thermo" data)
-#min_style sd
-#min_modify dmax 0.05
-#minimize 1.0e-7 1.0e-8 20000 1000000
-#write_data system_after_min_t=0.data
-
-
-mass      *  1.0
-timestep     0.005     #  "dt"
-dump         1 all custom 25000 traj_stage1.lammpstrj id mol type x y z ix iy iz
-reset_timestep  0
-
-
-#     --- run the simulation ---
-
-
-# set the velocity to zero
-velocity all create 0.0  123456
-
-# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve"
-# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
-
-#                           Tstart     Tstop    tdamp      randomseed
-
-fix fxlan all langevin       1.0        1.0     10.0         123456
-
-#                     pstart   pstop  pdamp(time-units, 2000 iters usually)
-#fix fxnph all nph x  -0.000   -0.000   1.0
-fix fxnve all nve 
-# (See http://lammps.sandia.gov/doc/fix_langevin.html)
-
-fix fxcenter all recenter 0.0 0.0 0.0
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo_modify   norm no  #(report total energy not energy / num_atoms)
-thermo          1000    #(time interval for printing out "thermo" data)
-
-#balance dynamic x 20 1.0 -out tmp.balance
-#balance x uniform
-
-
-variable nloop1 loop 300
-
-    label loop1
-
-    print "############### LOOP ${nloop1} ###############"
-
-    # Now, change the bond-strength between condensin monomers.
-    # From the Naumova et al Science 2013 paper (supp materials)
-    # "Two-stage model: linear compaction + axial compression"
-    # "First, random consecutive loops with L=100 monomers (see above) were 
-    #  introduced, and anchors of neighboring loops were brought together 
-    #  using harmonic springs with a potential U = k * (r – r0)2; r0=0.5.
-    #  To avoid abrupt motion of the loop anchors, the force was gradually 
-    #  turned on over the first 300000 timesteps, with k linearly increasing 
-    #  in time from 0 to 10 kT."
-    # Do this by changing the parameters in the force-field for these
-    # bonds.
-    #
-    #    Formula used for "bond_style harmonic":
-    # Ubond(r) = k*(r-r0)^2
-    #           bondType    style
-    #bond_coeff    1       harmonic    0.1  0.5
-  
-    variable time equal step
-    variable KbondC equal $((v_time+1)*(10.0/300000.0))
-    print "timestep = ${time}, KbondC = ${KbondC}" file KbondC_vs_time.dat
-
-    #bond_coeff    1       harmonic    ${KbondC}  0.5
-    bond_coeff    1       harmonic    ${KbondC}  0.5
-    run   1000
-  
-    next nloop1
-    jump SELF loop1
-
-write_data system_after_stage1.data
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/run.in.stage2 b/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/run.in.stage2
deleted file mode 100644
index e429fc8825..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/metaphase_chromatin_Naumova+Imakaev2013/run.in.stage2
+++ /dev/null
@@ -1,90 +0,0 @@
-# PREREQUISITES:  You must run LAMMPS using "run.in.stage1" beforehand.
-#             (This will create the "system_after_stage1.data" file.)
-#########################################################
-# Run using:
-#
-#   lmp_ubuntu_parallel -i run.in.stage2
-#
-#########################################################
-# eg:
-# time mpirun -np 2 lmp_ubuntu_parallel -i run.in -var seed 1
-#########################################################
-#  GPUs:
-#  To enable gpu acceleration, make sure settings.in.init includes this line:
-#     package gpu force/neigh 0 0 1.0     (make sure it is not commented out.)
-#  ...and replace "lj/cut" in the "settings.in.init" and "settings.in.settings"
-#     files with "lj/cut/gpu"
-
-
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-#read_data system.data
-read_data system_after_stage1.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-
-mass      *  1.0
-timestep     0.005     #  "dt"
-dump         1 all custom 50000 traj_stage2.lammpstrj id mol type x y z ix iy iz
-reset_timestep  300000
-
-
-#     --- run the simulation ---
-
-# set the velocity to zero
-velocity all create 0.0  123456
-
-# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve"
-# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
-
-#                           Tstart     Tstop    tdamp      randomseed
-
-fix fxlan all langevin       1.0        1.0     10.0         123456
-
-#                     pstart   pstop  pdamp(time-units, 2000 iters usually)
-fix fxnve all nve 
-# (See http://lammps.sandia.gov/doc/fix_langevin.html)
-
-fix fxcenter all recenter 0.0 0.0 0.0
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo_modify   norm no  #(report total energy not energy / num_atoms)
-thermo          1000    #(time interval for printing out "thermo" data)
-
-#balance dynamic x 20 1.0 -out tmp.balance
-#balance x uniform
-
-#          atomTypes  pairStyle   epsilon sigma rcutoff
-#  10nm-fiber
-#pair_coeff    1 1     lj/cut      1.0     1.0   2.5
-#pair_coeff    2 2     lj/cut      1.0     1.0   2.5
-#  30nm fiber (4.25^(1/3)=1.6198059006387417)
-pair_coeff     1 1  lj/cut  1.0 1.6198059006387417 4.049514751596854
-pair_coeff     2 2  lj/cut  1.0 1.6198059006387417 4.049514751596854
-
-
-# During stage 2, add attractive forces between all pairs of non-consecutive
-# condensin anchors.  These forces are stored in the table file below:
-#          bondType   bondStyle      filename            label
-bond_coeff    2       table      table_bonds_stage2.dat  STAGE2
-
-# During stage 2, I assume the stage-1 bonds remain in place
-# (They have length 0.5.
-#  After 300000 timesteps during stage 1, the "k" value should be 10.0.)
-
-#          bondType   bondStyle    k     r0
-bond_coeff    1       harmonic    10.0  0.5
-
-timestep     0.005
-run 1700000
-
-write_data system_after_stage2.data
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/README.TXT b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/README.TXT
deleted file mode 100644
index 31abcd66ef..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/README.TXT
+++ /dev/null
@@ -1,33 +0,0 @@
-# This directory contains examples of how to run a short simulation of a 
-# coarse-grained protein-like polymer, folding in the presence and absence of
-# a chaperone (modeled as an attractive or repulsie spherical shell).
-#
-# The protein models and the chaperone models are described and used here:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# (http://www.pnas.org/content/101/36/13192)
-# ...and also here:
-# AI Jewett and J-E Shea, J. Mol. Biol, Vol 363(5), (2006)
-#
-# (In the "frustrated+minichaperone" directory, the protein is 
-#  placed outside the chaperone sphere, as opposed to inside.)
-#
-# -------- REQUIREMENTS: ---------
-# 1) These examples require the "USER-MISC" package.  (Use "make yes-USER-MISC")
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# 2) They also may require additional features and bug fixes for LAMMPS.
-#   be sure to download and copy the "additional_lammps_code" from 
-#   http://moltemplate.org     (upper-left corner menu)
-# 3) Unpack it
-# 4) copy the .cpp and .h files to the src folding of your lammps installation.
-# 5) Compile LAMMPS.
-#
-
--------------
-Instructions on how to build LAMMPS input files and 
-run a short simulation are provided in other README files in each directory.
-
-step 1)
-README_setup.sh
-
-step2)
-README_run.sh
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README.TXT b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README.TXT
deleted file mode 100644
index a52f73ff7b..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README.TXT
+++ /dev/null
@@ -1,32 +0,0 @@
-# This directory demonstrates how to run a long simulation of 
-# the "frustrated" coarse-grained protein confined in a frustrated
-# coarse-grained chaperonin (R=6, h=0.475) as described in:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# (http://www.pnas.org/content/101/36/13192)
-#
-# Note: If you want to use a "hydrophilic" chaperone (with h=0.0 
-#       instead of h=0.475), then replace the word "CHAP_INTERIOR_H0.475" 
-#       (at the end of "system.lt") with "CHAP_INTERIOR_H0"
-#
-# Because this process takes a long time (even with the help of the chaperone)
-# I save the data relatively infrequently.
-#
-# -------- REQUIREMENTS: ---------
-# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# 2) It also may require additional features and bug fixes for LAMMPS.
-#   be sure to download and copy the "additional_lammps_code" from 
-#   http://moltemplate.org     (upper-left corner menu)
-# 3) Unpack it
-# 4) copy the .cpp and .h files to the src folding of your lammps installation.
-# 5) Compile LAMMPS.
-
--------------
-Instructions on how to build LAMMPS input files and 
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step2)
-README_run.sh
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_run.sh b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_run.sh
deleted file mode 100755
index 45bd2d451d..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_run.sh
+++ /dev/null
@@ -1,31 +0,0 @@
-# You would probably run lammps this way:
-#
-# lmp_ubuntu -i run.in.nvt
-
-# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer
-# to the input scripts & data files you created earlier when you ran moltemplate
-# system.in.init, system.in.settings, system.data
-
-
-
-
-# -----------------------------------
-
-
-
-LAMMPS_COMMAND="lmp_ubuntu"
-
-# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
-# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary.
-
-# Run lammps using the following 3 commands:
-
-"$LAMMPS_COMMAND" -i run.in.min    # minimize         (OPTIONAL)
-"$LAMMPS_COMMAND" -i run.in.nvt    # production run
-
-# Alternately, if you have MPI installed, try something like this:
-
-#NUMPROCS=4
-#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min    # minimize  (OPTIONAL)
-#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt    # production run
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_setup.sh b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_setup.sh
deleted file mode 100755
index f2462426f1..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_setup.sh
+++ /dev/null
@@ -1,24 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh -overlay-dihdedrals system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-  cp -r table*.dat ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_visualize.txt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf
deleted file mode 100644
index 9e34246f8e..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf
+++ /dev/null
@@ -1,86 +0,0 @@
-PSF
-
-       1 !NTITLE
- REMARKS VMD generated structure x-plor psf file
-
-      28 !NATOM
-       1      1         2    2      0.000000        1.0000           0
-       2      1         1    1      0.000000        1.0000           0
-       3      1         2    2      0.000000        1.0000           0
-       4      1         1    1      0.000000        1.0000           0
-       5      1         2    2      0.000000        1.0000           0
-       6      1         1    1      0.000000        1.0000           0
-       7      1         3    3      0.000000        1.0000           0
-       8      1         3    3      0.000000        1.0000           0
-       9      1         1    1      0.000000        1.0000           0
-      10      1         2    2      0.000000        1.0000           0
-      11      1         1    1      0.000000        1.0000           0
-      12      1         2    2      0.000000        1.0000           0
-      13      1         1    1      0.000000        1.0000           0
-      14      1         2    2      0.000000        1.0000           0
-      15      1         3    3      0.000000        1.0000           0
-      16      1         3    3      0.000000        1.0000           0
-      17      1         3    3      0.000000        1.0000           0
-      18      1         1    1      0.000000        1.0000           0
-      19      1         1    1      0.000000        1.0000           0
-      20      1         2    2      0.000000        1.0000           0
-      21      1         2    2      0.000000        1.0000           0
-      22      1         1    1      0.000000        1.0000           0
-      23      1         1    1      0.000000        1.0000           0
-      24      1         2    2      0.000000        1.0000           0
-      25      1         2    2      0.000000        1.0000           0
-      26      1         1    1      0.000000        1.0000           0
-      27      1         2    2      0.000000        1.0000           0
-      28      2         4    4      0.000000      100.0000           0
-
-      26 !NBOND: bonds
-       1       2       2       3       3       4       4       5
-       5       6       6       7       7       8       8       9
-       9      10      10      11      11      12      12      13
-      13      14      14      15      15      16      16      17
-      17      18      18      19      19      20      20      21
-      21      22      22      23      23      24      24      25
-      25      26      26      27
-
-      25 !NTHETA: angles
-      13      14      15       7       8       9       6       7       8
-      16      17      18      15      16      17       2       3       4
-       4       5       6       9      10      11      11      12      13
-      14      15      16       1       2       3       3       4       5
-      10      11      12      12      13      14      25      26      27
-       5       6       7       8       9      10      17      18      19
-      18      19      20      22      23      24      21      22      23
-      19      20      21      20      21      22      23      24      25
-      24      25      26
-
-      19 !NPHI: dihedrals
-       1       2       3       4       2       3       4       5
-       3       4       5       6       4       5       6       7
-       8       9      10      11       9      10      11      12
-      10      11      12      13      11      12      13      14
-      12      13      14      15      15      16      17      18
-      16      17      18      19      17      18      19      20
-      18      19      20      21      19      20      21      22
-      20      21      22      23      21      22      23      24
-      22      23      24      25      23      24      25      26
-      24      25      26      27
-
-       0 !NIMPHI: impropers
-
-
-       0 !NDON: donors
-
-
-       0 !NACC: acceptors
-
-
-       0 !NNB
-
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0
-
-       1       0 !NGRP
-       0       0       0
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/misfolded+chaperonin_t=0tau_LR.jpg b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/misfolded+chaperonin_t=0tau_LR.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/1beadFrustrated.lt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/1beadFrustrated.lt
deleted file mode 100644
index e43026ba9f..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/1beadFrustrated.lt
+++ /dev/null
@@ -1,216 +0,0 @@
-# This file defines the "frustrated" coarse-grained protein model used in:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# (http://www.pnas.org/content/101/36/13192)
-
-
-1beadFrustrated {
-
-  # There are 3 atom types (referred to above as B, L, and N)
-  # Define their masses:
-
-  write_once("Data Masses") {
-    @atom:B   1.0
-    @atom:L   1.0
-    @atom:N   1.0
-  }
-
-  #  AtomID  MoleculeID  AtomType  Charge  X        Y         Z
-
-  write('Data Atoms') {
-    $atom:a1  $mol  @atom:L  0.0   -0.92636654 -1.8409904 -2.1482679
-    $atom:a2  $mol  @atom:B  0.0   -0.57313354 -1.0670787 -1.6182341
-    $atom:a3  $mol  @atom:L  0.0   -0.85707399 -1.2358703 -0.69350966
-    $atom:a4  $mol  @atom:B  0.0   -0.44231274 -0.4584993 -0.23418709
-    $atom:a5  $mol  @atom:L  0.0   -0.75081182 -0.62868078 0.69786737
-    $atom:a6  $mol  @atom:B  0.0   -0.36201977 0.11619615 1.2249098
-    $atom:a7  $mol  @atom:N  0.0   -0.63708237 -0.15973084 2.1723919
-    $atom:a8  $mol  @atom:N  0.0   0.20516047 0.10417157 2.624901
-    $atom:a9  $mol  @atom:B  0.0   0.57223743 0.44728103 1.7695617
-    $atom:a10 $mol  @atom:L  0.0   0.77646279 -0.40630393 1.3168043
-    $atom:a11 $mol  @atom:B  0.0   0.45475664 -0.2077937 0.40045721
-    $atom:a12 $mol  @atom:L  0.0   0.72712495 -1.0397637 -0.087614951
-    $atom:a13 $mol  @atom:B  0.0   0.36971183 -0.85840501 -0.9933019
-    $atom:a14 $mol  @atom:L  0.0   0.74784336 -1.5700415 -1.5859217
-    $atom:a15 $mol  @atom:N  0.0   0.43423905 -1.2758917 -2.4853429
-    $atom:a16 $mol  @atom:N  0.0   0.70583191 -0.30726921 -2.4987711
-    $atom:a17 $mol  @atom:N  0.0   -0.091688915 0.23323014 -2.2051358
-    $atom:a18 $mol  @atom:B  0.0   -0.34243283 -0.035822049 -1.2644719
-    $atom:a19 $mol  @atom:B  0.0   0.41961247 0.18475451 -0.65971014
-    $atom:a20 $mol  @atom:L  0.0   0.51968465 1.1546791 -0.77877053
-    $atom:a21 $mol  @atom:L  0.0   -0.40827985 1.2765273 -0.52550748
-    $atom:a22 $mol  @atom:B  0.0   -0.368141 0.58090904 0.19152224
-    $atom:a23 $mol  @atom:B  0.0   0.40327249 0.86101769 0.7336255
-    $atom:a24 $mol  @atom:L  0.0   0.22707289 1.8326235 0.89673346
-    $atom:a25 $mol  @atom:L  0.0   -0.66500182 1.7285809 1.2783166
-    $atom:a26 $mol  @atom:B  0.0   -0.39205603 1.0475436 1.9328097
-    $atom:a27 $mol  @atom:L  0.0   0.25339027 1.5246265 2.5388463
-  }
-
-  # bond-ID   bond-Type      atom-ID  atom-ID
-
-  write('Data Bonds') {
-    $bond:b1 @bond:backbone  $atom:a1 $atom:a2
-    $bond:b2 @bond:backbone  $atom:a2 $atom:a3
-    $bond:b3 @bond:backbone  $atom:a3 $atom:a4
-    $bond:b4 @bond:backbone  $atom:a4 $atom:a5
-    $bond:b5 @bond:backbone  $atom:a5 $atom:a6
-    $bond:b6 @bond:backbone  $atom:a6 $atom:a7
-    $bond:b7 @bond:backbone  $atom:a7 $atom:a8
-    $bond:b8 @bond:backbone  $atom:a8 $atom:a9
-    $bond:b9 @bond:backbone  $atom:a9 $atom:a10
-    $bond:b10 @bond:backbone  $atom:a10 $atom:a11
-    $bond:b11 @bond:backbone  $atom:a11 $atom:a12
-    $bond:b12 @bond:backbone  $atom:a12 $atom:a13
-    $bond:b13 @bond:backbone  $atom:a13 $atom:a14
-    $bond:b14 @bond:backbone  $atom:a14 $atom:a15
-    $bond:b15 @bond:backbone  $atom:a15 $atom:a16
-    $bond:b16 @bond:backbone  $atom:a16 $atom:a17
-    $bond:b17 @bond:backbone  $atom:a17 $atom:a18
-    $bond:b18 @bond:backbone  $atom:a18 $atom:a19
-    $bond:b19 @bond:backbone  $atom:a19 $atom:a20
-    $bond:b20 @bond:backbone  $atom:a20 $atom:a21
-    $bond:b21 @bond:backbone  $atom:a21 $atom:a22
-    $bond:b22 @bond:backbone  $atom:a22 $atom:a23
-    $bond:b23 @bond:backbone  $atom:a23 $atom:a24
-    $bond:b24 @bond:backbone  $atom:a24 $atom:a25
-    $bond:b25 @bond:backbone  $atom:a25 $atom:a26
-    $bond:b26 @bond:backbone  $atom:a26 $atom:a27
-  }
-
-  # (3-body) Angles are specified below
-
-  # (4-body) Dihedrals must be defined explicitly for every quartet of atoms.
-  #          (These interactions are not determined by atom type.)
-
-  # dihedral-ID   dihedral-Type    atom-ID  atom-ID  atom-ID  atom-ID
-
-  write('Data Dihedrals') {
-
-    $dihedral:d1  @dihedral:beta  $atom:a1 $atom:a2 $atom:a3 $atom:a4
-    $dihedral:d2  @dihedral:beta  $atom:a2 $atom:a3 $atom:a4 $atom:a5
-    $dihedral:d3  @dihedral:beta  $atom:a3 $atom:a4 $atom:a5 $atom:a6
-    $dihedral:d4  @dihedral:beta  $atom:a4 $atom:a5 $atom:a6 $atom:a7
-
-    #    Dihedral angle forces in the turn regions were switched off
-    #    (in this model) so just I comment them out (and \ the variable names).
-    # \$dihedral:d5  \@dihedral:turn  $atom:a5 $atom:a6 $atom:a7 $atom:a8
-    # \$dihedral:d6  \@dihedral:turn  $atom:a6 $atom:a7 $atom:a8 $atom:a9
-    # \$dihedral:d7  \@dihedral:turn  $atom:a7 $atom:a8 $atom:a9 $atom:a10
-
-    $dihedral:d8  @dihedral:beta  $atom:a8 $atom:a9 $atom:a10 $atom:a11
-    $dihedral:d9  @dihedral:beta  $atom:a9 $atom:a10 $atom:a11 $atom:a12
-    $dihedral:d10  @dihedral:beta  $atom:a10 $atom:a11 $atom:a12 $atom:a13
-    $dihedral:d11  @dihedral:beta  $atom:a11 $atom:a12 $atom:a13 $atom:a14
-    $dihedral:d12  @dihedral:beta  $atom:a12 $atom:a13 $atom:a14 $atom:a15
-
-    #    Dihedral angle forces in the turn regions were switched off
-    #    (in this model) so just I comment them out (and \ the variable names).
-    # \$dihedral:d13  \@dihedral:turn  $atom:a13 $atom:a14 $atom:a15 $atom:a16
-    # \$dihedral:d14  \@dihedral:turn  $atom:a14 $atom:a15 $atom:a16 $atom:a17
-
-    $dihedral:d15  @dihedral:alpha  $atom:a15 $atom:a16 $atom:a17 $atom:a18
-    $dihedral:d16  @dihedral:alpha  $atom:a16 $atom:a17 $atom:a18 $atom:a19
-    $dihedral:d17  @dihedral:alpha  $atom:a17 $atom:a18 $atom:a19 $atom:a20
-    $dihedral:d18  @dihedral:alpha  $atom:a18 $atom:a19 $atom:a20 $atom:a21
-    $dihedral:d19  @dihedral:alpha  $atom:a19 $atom:a20 $atom:a21 $atom:a22
-    $dihedral:d20  @dihedral:alpha  $atom:a20 $atom:a21 $atom:a22 $atom:a23
-    $dihedral:d21  @dihedral:alpha  $atom:a21 $atom:a22 $atom:a23 $atom:a24
-    $dihedral:d22  @dihedral:alpha  $atom:a22 $atom:a23 $atom:a24 $atom:a25
-    $dihedral:d23  @dihedral:alpha  $atom:a23 $atom:a24 $atom:a25 $atom:a26
-    $dihedral:d24  @dihedral:alpha  $atom:a24 $atom:a25 $atom:a26 $atom:a27
-  }
-
-  # All consecutively bonded triplets of atoms same 3-body bond-angle 
-  # interaction parameters.  Of coarse, we could specify them all explicitly
-  # (as we did for the dihedrals above), but I wanted to show how to specify
-  # angles by atom type instead.  (You can do this for dihedrals & impropers
-  # also.)
-
-  #     angle-Type     atom-Type  atom-Type  atom-Type   bond-Type bond-Type
-
-  write_once('Data Angles By Type') {
-    @angle:backbone @atom:* @atom:* @atom:*  @bond:* @bond:*
-  }
-
-  # (The "*" is a wildcard character.  I use "*" to denote any atom-type or
-  #  bond-type which is defined within the current namespace: 1beadFrustrated)
-
-
-  # 2-body (non-bonded) interactions:
-  #
-  #   Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6)
-  #
-  #              i       j           pairstylename             eps      sig K L
-  #
-  write_once("In Settings") {
-    pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0          1.0 1 -1
-    pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0
-    pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0
-    pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1
-    pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25         1.0 1 0
-    pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0
-  }
-
-
-  # 2-body (bonded) interactions:
-  #
-  #   Ubond(r) = (k/2)*(r-0)^2
-  #
-  #   The corresponding command is:
-  #
-  #                  bond-Type   bondstylename     k    r0
-
-  write_once("In Settings") {
-    bond_coeff     @bond:backbone   harmonic    100.0  1.0
-  }
-
-  # 3-body interactions in this example are listed by atomType and bondType
-  # The atomIDs involved are determined automatically.  The forumula used is:
-  #
-  # Uangle(theta) = (k/2)*(theta-theta0)^2   
-  #     (k in kcal/mol/rad^2, theta0 in degrees)
-  #
-  #                 angle-Type   anglestylename    k         theta0
-
-  write_once("In Settings") {
-    angle_coeff    @angle:backbone  harmonic   13.3333333333  105.0
-  }
-
-
-  # We use tabular dihedral potentials to implement the dihedral forces.
-  # (Actually there is a way to use Fourier series, using multiple charmm 
-  #  style dihedral interactions, but it's slower and messier.)
-
-  write_once("In Settings") {
-    #                              style           file                 keyword
-    dihedral_coeff @dihedral:alpha table  table_dihedral_frustrated.dat FRUSTRATED_ALPHA
-    dihedral_coeff @dihedral:beta  table  table_dihedral_frustrated.dat FRUSTRATED_BETA
-    # No need to specify dihedral interactions in the turn regions. (none exist)
-  }
-
-  write_once("In Settings") {
-    # Optional: define the atoms in the "proteins" group
-    group proteins type @atom:B
-    group proteins type @atom:L
-    group proteins type @atom:N
-  }
-
-  # LAMMPS has many available force field styles (and atom styles). 
-  # Here, we pick the ones which work well for this molecular model:
-
-  write_once("In Init") {
-    # --- Default options for the "1BeadFrustrated" protein model ---
-    # ---            (These can be overridden later.)             ---
-    units           lj
-    atom_style      full
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid table spline 360
-    pair_style      hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
-  }
-
-} # 1beadFrustrated
-
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/1beadFrustrated_variants.lt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/1beadFrustrated_variants.lt
deleted file mode 100644
index 54e2de4376..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/1beadFrustrated_variants.lt
+++ /dev/null
@@ -1,85 +0,0 @@
-import "1beadFrustrated.lt"
-
-
-# Alternate starting conformation (same molecule):
-
-
-1beadMisfolded inherits 1beadFrustrated {
-
-  # This molecule "inherits" all of its features from "1beadFrustrated".
-  # Here we override the atomic positions with new coordinates:
-
-  #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
-
-  write("Data Atoms") {
-    $atom:a1   $mol   @atom:L    0.0   -0.69801399 -0.22114168 -1.9464876
-    $atom:a2   $mol   @atom:B    0.0   -0.40921658 -0.027063664 -1.0033251
-    $atom:a3   $mol   @atom:L    0.0   0.10259348 0.80836418 -1.0737085
-    $atom:a4   $mol   @atom:B    0.0   0.25857916 1.0054984 -0.11621451
-    $atom:a5   $mol   @atom:L    0.0   0.8258629 1.8325549 -0.18529135
-    $atom:a6   $mol   @atom:B    0.0   0.91366257 2.1950317 0.74175977
-    $atom:a7   $mol   @atom:N    0.0   1.4399539 1.554238 1.2994409
-    $atom:a8   $mol   @atom:N    0.0   0.73372573 1.0161012 1.7397275
-    $atom:a9   $mol   @atom:B    0.0   0.26608782 0.65302497 0.94353938
-    $atom:a10  $mol   @atom:L    0.0   0.97442305 0.13574211 0.50586398
-    $atom:a11  $mol   @atom:B    0.0   0.35889617 -0.18247555 -0.1764186
-    $atom:a12  $mol   @atom:L    0.0   0.87151735 -0.77260824 -0.75240916
-    $atom:a13  $mol   @atom:B    0.0   0.047726486 -1.0530682 -1.1902704
-    $atom:a14  $mol   @atom:L    0.0   0.34530697 -1.7476773 -1.8393331
-    $atom:a15  $mol   @atom:N    0.0   0.65865186 -2.45948 -1.2167056
-    $atom:a16  $mol   @atom:N    0.0   -0.16534524 -2.6219442 -0.67112167
-    $atom:a17  $mol   @atom:N    0.0   -0.010590421 -2.2445242 0.24748633
-    $atom:a18  $mol   @atom:B    0.0   0.18135771 -1.2564919 0.1767523
-    $atom:a19  $mol   @atom:B    0.0   -0.57472665 -0.82852797 -0.27027791
-    $atom:a20  $mol   @atom:L    0.0   -1.3967448 -1.0516787 0.24247346
-    $atom:a21  $mol   @atom:L    0.0   -1.003428 -0.85642681 1.1107555
-    $atom:a22  $mol   @atom:B    0.0   -0.25156735 -0.3182346 0.74262946
-    $atom:a23  $mol   @atom:B    0.0   -0.61751956 0.30115562 0.070426493
-    $atom:a24  $mol   @atom:L    0.0   -1.3347934 0.83310182 0.52625934
-    $atom:a25  $mol   @atom:L    0.0   -0.83315257 1.270904 1.2564086
-    $atom:a26  $mol   @atom:B    0.0   -0.10469759 1.6988523 0.72597181
-    $atom:a27  $mol   @atom:L    0.0   -0.57854905 2.3367737 0.11206868
-  }
-
-} # 1beadMisfolded
-
-
-1beadUnfolded inherits 1beadFrustrated {
-
-  # This molecule "inherits" all of its features from "1beadFrustrated"
-  # Here we override the atomic positions with new coordinates:
-
-  #  AtomID MoleculeID AtomType Charge   X        Y         Z
-
-  write('Data Atoms') {
-    $atom:a1   $mol   @atom:L    0.0    -2.4      1.7      -0.0
-    $atom:a2   $mol   @atom:B    0.0    -1.8      1.7       0.8
-    $atom:a3   $mol   @atom:L    0.0    -1.2      2.5       0.8
-    $atom:a4   $mol   @atom:B    0.0    -0.6      2.5      -0.0
-    $atom:a5   $mol   @atom:L    0.0     0.0      1.7      -0.0
-    $atom:a6   $mol   @atom:B    0.0     0.6      1.7       0.8
-    $atom:a7   $mol   @atom:N    0.0     1.2      2.5       0.8
-    $atom:a8   $mol   @atom:N    0.0     1.8      2.5      -0.0
-    $atom:a9   $mol   @atom:B    0.0     2.4      1.7      -0.0
-    $atom:a10  $mol   @atom:L    0.0     3.0      1.7      -0.8
-    $atom:a11  $mol   @atom:B    0.0     3.0      0.7      -0.8
-    $atom:a12  $mol   @atom:L    0.0     3.0      0.1      -0.0
-    $atom:a13  $mol   @atom:B    0.0     3.8     -0.5      -0.0
-    $atom:a14  $mol   @atom:L    0.0     3.8     -1.1      -0.8
-    $atom:a15  $mol   @atom:N    0.0     3.0     -1.7      -0.8
-    $atom:a16  $mol   @atom:N    0.0     3.0     -1.7       0.2
-    $atom:a17  $mol   @atom:N    0.0     2.4     -2.5       0.2
-    $atom:a18  $mol   @atom:B    0.0     1.8     -2.5      -0.6
-    $atom:a19  $mol   @atom:B    0.0     1.2     -1.7      -0.6
-    $atom:a20  $mol   @atom:L    0.0     0.6     -1.7       0.2
-    $atom:a21  $mol   @atom:L    0.0    -0.0     -2.5       0.2
-    $atom:a22  $mol   @atom:B    0.0    -0.6     -2.5      -0.6
-    $atom:a23  $mol   @atom:B    0.0    -1.2     -1.7      -0.6
-    $atom:a24  $mol   @atom:L    0.0    -1.8     -1.7       0.2
-    $atom:a25  $mol   @atom:L    0.0    -2.4     -2.5       0.2
-    $atom:a26  $mol   @atom:B    0.0    -3.0     -2.5      -0.6
-    $atom:a27  $mol   @atom:L    0.0    -3.6     -1.7      -0.6
-  }
-
-} # 1beadUnfolded
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/chaperonin.lt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/chaperonin.lt
deleted file mode 100644
index 8266d2a898..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/chaperonin.lt
+++ /dev/null
@@ -1,41 +0,0 @@
-# Here we define a trivial molecule containing only one particle.
-
-Chaperonin {
-
-  # atomID molID atomType charge   x  y  z
-
-  write("Data Atoms") {
-    $atom:C $mol @atom:C   0.0   0.0 0.0 0.0
-  }
-
-  write_once("Data Masses") {
-    @atom:C 100.0
-  }
-
-  write_once("In Settings") {
-    # If for some reason there are multiple chaperones present, 
-    # I assume that they interact repulsively (hence, L=0)
-    #            i       j                              epsilon sigma K L
-
-    pair_coeff @atom:C @atom:C lj/charmm/coul/charmm/inter 1.0   6.0  1 0
-
-    # Optional: define the atoms in the "chaperonins" group:
-    # (Defining a group for the chaperone makes it easy to immobilize it later.)
-
-    group chaperonins type @atom:C
-  }
-
-
-  # Specify which pair_styles, and atom styles work well with 
-  # this model.  (Again this can be overridden later.)
-
-  write_once("In Init") {
-    units       lj
-    atom_style  full
-    pair_style  hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 11.0 12.0
-  }
-
-} # Chaperonin
-
-# We have not specified how this particle interacts with other particles
-# besides itself.  Later on you must do this.
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/generate_tables/calc_chaperone_table.py b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/generate_tables/calc_chaperone_table.py
deleted file mode 100755
index 9b86809cc3..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/generate_tables/calc_chaperone_table.py
+++ /dev/null
@@ -1,87 +0,0 @@
-#!/usr/bin/env python
-
-# Calculate a table of pairwise energies and forces between atoms in the 
-# protein and a chaperone provided in the supplemental materials section of:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# This is stored in a tabulated force field with a singularity at a distance R.
-#
-# To calculate the table for interaction between 
-# ...the chaperone and a hydrophobic bead (2004 PNAS paper), use this table:
-#   ./calc_chaperone_table.py 1.0 1.0 6.0 0.475 0.0 5.9 1181
-# ...the chaperone and a hydrophilic bead (2004 PNAS paper), use this table:
-#   ./calc_chaperone_table.py 1.0 1.0 6.0 0.0   0.0 5.9 1181
-# ...the chaperone and a hydrophobic bead (2006 JMB paper), use this table:
-#   ./calc_chaperone_table.py 1.0 1.0 3.0 0.60  3.1 8.0 981 True
-# ...the chaperone and a hydrophilic bead (2006 JMB paper), use this table:
-#   ./calc_chaperone_table.py 1.0 1.0 3.0 0.0   3.1 8.0 981 True
-
-from math import *
-import sys
-
-def U(r, eps, sigma, R, h):
-    #print('r='+str(r)+' eps='+str(eps)+' s='+str(sigma)+' R='+str(R)+' h='+str(h))
-    # Formula is undefined at r=0, but you can take the limit:
-    if r <= 0:
-        return 4.0*pi*R*R*4.0*eps*(pow((sigma/R), 12.0)
-                               - h*pow((sigma/R), 6.0))
-    xp = sigma/(r+R)
-    xm = sigma/(r-R)
-    term10 = pow(xm, 10.0) - pow(xp, 10.0)
-    term4  = pow(xm, 4.0)  - pow(xp, 4.0)
-    return 4.0*pi*eps*(R/r) * (0.2*term10 - 0.5*h*term4)
-
-def F(r, eps, sigma, R, h):
-    # Formula is undefined at r=0, but you can take the limit:
-    if r <= 0:
-        return 0.0
-    product_term_a = U(r, eps, sigma, R, h) / r
-    ixp = (r+R)/sigma
-    ixm = (r-R)/sigma
-    dix_dr = 1.0/sigma
-    term10 = (10.0/sigma)*(pow(ixm, -11.0) - pow(ixp, -11.0))
-    term4  =  (4.0/sigma)*(pow(ixm, -5.0)  - pow(ixp, -5.0))
-    product_term_b = 4.0*eps*pi*(R/r) * (0.2*term10 - 0.5*h*term4)
-    return product_term_a + product_term_b
-    
-
-class InputError(Exception):
-    """ A generic exception object containing a string for error reporting.
-
-    """
-    def __init__(self, err_msg):
-        self.err_msg = err_msg
-    def __str__(self):
-        return self.err_msg
-    def __repr__(self):
-        return str(self)
-
-if len(sys.argv) < 8:
-    sys.stderr.write("Error: expected 7 arguments:\n"
-                     "\n"
-                     "Usage: "+sys.argv[0]+" epsilon sigma R h rmin rmax N\n\n")
-    sys.exit(-1)
-
-epsilon = float(sys.argv[1])
-sigma   = float(sys.argv[2])
-R       = float(sys.argv[3])
-h       = float(sys.argv[4])
-rmin    = float(sys.argv[5])
-rmax    = float(sys.argv[6])
-N       = int(sys.argv[7])
-
-subtract_Urcut = False
-if len(sys.argv) == 9:
-    subtract_Urcut = True
-rcut    = rmax
-
-for i in range(0,N):
-    r = rmin + i*(rmax-rmin)/(N-1)
-    U_r = U(r, epsilon, sigma, R, h) 
-    F_r = F(r, epsilon, sigma, R, h)
-    if subtract_Urcut:
-        U_r -= U(rcut, epsilon, sigma, R, h)
-        if (r >= rcut) or (i==N-1):
-            U_r = 0.0
-            F_r = 0.0
-    print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/generate_tables/calc_dihedral_table.py b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/generate_tables/calc_dihedral_table.py
deleted file mode 100755
index 34c66418a8..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/generate_tables/calc_dihedral_table.py
+++ /dev/null
@@ -1,67 +0,0 @@
-#!/usr/bin/env python
-
-# Calculate a table of dihedral angle interactions used in the alpha-helix
-# and beta-sheet regions of the frustrated protein model described in
-#  provided in figure 8 of the supplemental materials section of:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# Note that the "A" and "B" parameters were incorrectly reported to be 
-# 5.4*epsilon and 6.0*epsilon.  The values used were 5.6 and 6.0 epsilon.
-# The phiA and phiB values were 57.29577951308232 degrees (1 rad) 
-# and 180 degrees, respectively.  Both expA and expB were 6.0.
-#
-# To generate the table used for the alpha-helix (1 degree resolution) use this:
-#  ./calc_dihedral_table.py 6.0 57.29577951308232 6  5.6 180 6  0.0 359  360
-# To generate the table used for the beta-sheets (1 degree resolution) use this:
-#  ./calc_dihedral_table.py 5.6 57.29577951308232 6  6.0 180 6  0.0 359  360
-#
-# (If you're curious as to why I set the location of the minima at phi_alpha
-#  to 1.0 radians (57.2957795 degrees), there was no particularly good reason.
-#  I think the correct value turns out to be something closer to 50 degrees.)
-
-
-from math import *
-import sys
-
-
-# The previous version included the repulsive core term
-def U(phi, A, phiA, expA, B, phiB, expB, use_radians=False):
-    conv_units = pi/180.0
-    if use_radians:
-        conv_units = 1.0
-    termA = pow(cos(0.5*(phi-phiA)*conv_units), expA)
-    termB = pow(cos(0.5*(phi-phiB)*conv_units), expB)
-    return -A*termA - B*termB
-
-# The previous version included the repulsive core term
-def F(phi, A, phiA, expA, B, phiB, expB, use_radians=False):
-    conv_units = pi/180.0
-    if use_radians:
-        conv_units = 1.0
-    termA = (0.5*sin(0.5*(phi-phiA)*conv_units) * 
-             expA * pow(cos(0.5*(phi-phiA)*conv_units), expA-1.0))
-    termB = (0.5*sin(0.5*(phi-phiB)*conv_units) * 
-             expB * pow(cos(0.5*(phi-phiB)*conv_units), expB-1.0))
-    return -conv_units*(A*termA + B*termB)
-
-if len(sys.argv) != 10:
-    sys.stderr.write("Error: expected 9 arguments:\n"
-                     "\n"
-                     "Usage: "+sys.argv[0]+" A phiA expA B phiB expB phiMin phiMax N\n\n")
-    sys.exit(-1)
-
-A       = float(sys.argv[1])
-phiA    = float(sys.argv[2])
-expA    = float(sys.argv[3])
-B       = float(sys.argv[4])
-phiB    = float(sys.argv[5])
-expB    = float(sys.argv[6])
-phi_min = float(sys.argv[7])
-phi_max = float(sys.argv[8])
-N       =   int(sys.argv[9])
-
-for i in range(0,N):
-    phi = phi_min + i*(phi_max - phi_min)/(N-1)
-    U_phi = U(phi, A, phiA, expA, B, phiB, expB, use_radians=False)
-    F_phi = F(phi, A, phiA, expA, B, phiB, expB, use_radians=False)
-    print(str(i+1)+' '+str(phi)+' '+str(U_phi)+' '+str(F_phi))
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/system.lt
deleted file mode 100644
index d70ea9b1f2..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/system.lt
+++ /dev/null
@@ -1,45 +0,0 @@
-write_once("Data Boundary") {
-  0.0  20.0  xlo xhi
-  0.0  20.0  ylo yhi
-  0.0  20.0  zlo zhi
-}
-
-
-import "1beadFrustrated_variants.lt"
-import "chaperonin.lt"
-
-
-protein    = new 1beadMisfolded # (frustrated protein, misfolded conformation)
-chaperinin = new Chaperonin     # (hollow chaperonin cavity. usually immobile)
-
-
-
-# ---- Now define interactions between the atoms in the protein ----
-# ---- (named "B", "L", "N") and the atom which represents the  ----
-# ---- chaperone ("C").  These interactions are tabulated.      ----
-
-write_once("In Settings") {
-  pair_coeff @atom:Chaperonin/C @atom:1beadFrustrated/B  table  table_chaperonin_h=0.475.dat CH_H0.475
-  pair_coeff @atom:Chaperonin/C @atom:1beadFrustrated/L  table  table_chaperonin_h=0.dat CH_H0
-  pair_coeff @atom:Chaperonin/C @atom:1beadFrustrated/N  table  table_chaperonin_h=0.dat CH_H0
-}
-
-# Note: If you want to use a "hydrophilic" chaperone (with h=0, not h=0.475)
-#       then replace "table_chaperonin_h=0_475.dat CH_H0.475"
-#       with "table_chaperonin_h=0.dat CH_H0"
-
-# LAMMPS has many available force field styles (and atom styles).  Here we
-# select the ones which work well for the full combine system.  (This should 
-# override any settings made in "1beadFrustrated.lt" or "chaperonin.lt")
-
-
-write_once("In Init") {
-  units           lj
-  atom_style      full
-  bond_style      hybrid harmonic
-  angle_style     hybrid harmonic
-  dihedral_style  hybrid table spline 360
-  pair_style      hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 table spline 1181
-  pair_modify     mix arithmetic
-  special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
-}
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.475.dat b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.475.dat
deleted file mode 100644
index 675d228a90..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.475.dat
+++ /dev/null
@@ -1,1188 +0,0 @@
-# Interaction between a chaperonin wall and hydrophobic ("B") beads (h=0.475).
-# LAMMPS would crash unless I set the minimum radius to a positive value (not 0)
-
-CH_H0.475
-N 1181 R 0.00000000001 5.9
-
-1 0.00000000001 -0.018422088583 0.0
-2 0.005 -0.0184221525389 2.55824082873e-05
-3 0.01 -0.0184223444081 5.11654127471e-05
-4 0.015 -0.018422664195 7.67496107175e-05
-5 0.02 -0.0184231119071 0.000102335598797
-6 0.025 -0.018423687555 0.000127923973785
-7 0.03 -0.0184243911519 0.000153515332637
-8 0.035 -0.0184252227143 0.000179110272379
-9 0.04 -0.0184261822615 0.000204709390236
-10 0.045 -0.0184272698161 0.000230313283607
-11 0.05 -0.0184284854033 0.000255922550119
-12 0.055 -0.0184298290516 0.000281537787625
-13 0.06 -0.0184313007922 0.000307159594253
-14 0.065 -0.0184329006595 0.000332788568419
-15 0.07 -0.0184346286908 0.000358425308862
-16 0.075 -0.0184364849265 0.000384070414671
-17 0.08 -0.0184384694099 0.000409724485298
-18 0.085 -0.0184405821873 0.000435388120601
-19 0.09 -0.018442823308 0.000461061920867
-20 0.095 -0.0184451928244 0.000486746486835
-21 0.1 -0.0184476907918 0.000512442419724
-22 0.105 -0.0184503172686 0.00053815032126
-23 0.11 -0.018453072316 0.000563870793707
-24 0.115 -0.0184559559985 0.00058960443989
-25 0.12 -0.0184589683834 0.000615351863219
-26 0.125 -0.0184621095411 0.000641113667723
-27 0.13 -0.018465379545 0.000666890458074
-28 0.135 -0.0184687784716 0.000692682839612
-29 0.14 -0.0184723064004 0.000718491418378
-30 0.145 -0.0184759634138 0.000744316801133
-31 0.15 -0.0184797495974 0.000770159595394
-32 0.155 -0.0184836650398 0.000796020409456
-33 0.16 -0.0184877098326 0.000821899852421
-34 0.165 -0.0184918840704 0.000847798534223
-35 0.17 -0.018496187851 0.000873717065662
-36 0.175 -0.0185006212752 0.000899656058423
-37 0.18 -0.0185051844467 0.000925616125112
-38 0.185 -0.0185098774726 0.000951597879278
-39 0.19 -0.0185147004627 0.000977601935442
-40 0.195 -0.0185196535301 0.00100362890913
-41 0.2 -0.018524736791 0.00102967941688
-42 0.205 -0.0185299503645 0.00105575407632
-43 0.21 -0.018535294373 0.00108185350613
-44 0.215 -0.0185407689419 0.00110797832612
-45 0.22 -0.0185463741997 0.00113412915723
-46 0.225 -0.0185521102779 0.00116030662158
-47 0.23 -0.0185579773113 0.00118651134249
-48 0.235 -0.0185639754378 0.00121274394448
-49 0.24 -0.0185701047983 0.00123900505337
-50 0.245 -0.0185763655369 0.00126529529622
-51 0.25 -0.0185827578008 0.00129161530144
-52 0.255 -0.0185892817405 0.00131796569874
-53 0.26 -0.0185959375095 0.00134434711924
-54 0.265 -0.0186027252645 0.00137076019543
-55 0.27 -0.0186096451653 0.00139720556125
-56 0.275 -0.018616697375 0.00142368385209
-57 0.28 -0.0186238820597 0.00145019570482
-58 0.285 -0.018631199389 0.00147674175783
-59 0.29 -0.0186386495354 0.00150332265107
-60 0.295 -0.0186462326747 0.00152993902605
-61 0.3 -0.0186539489859 0.00155659152589
-62 0.305 -0.0186617986512 0.00158328079535
-63 0.31 -0.0186697818562 0.00161000748085
-64 0.315 -0.0186778987894 0.00163677223051
-65 0.32 -0.018686149643 0.00166357569418
-66 0.325 -0.018694534612 0.00169041852345
-67 0.33 -0.0187030538949 0.00171730137172
-68 0.335 -0.0187117076935 0.0017442248942
-69 0.34 -0.0187204962128 0.00177118974793
-70 0.345 -0.018729419661 0.00179819659187
-71 0.35 -0.0187384782498 0.00182524608685
-72 0.355 -0.018747672194 0.00185233889566
-73 0.36 -0.018757001712 0.00187947568307
-74 0.365 -0.0187664670253 0.00190665711585
-75 0.37 -0.0187760683587 0.0019338838628
-76 0.375 -0.0187858059405 0.00196115659479
-77 0.38 -0.0187956800024 0.00198847598479
-78 0.385 -0.0188056907793 0.00201584270792
-79 0.39 -0.0188158385095 0.00204325744145
-80 0.395 -0.0188261234348 0.00207072086484
-81 0.4 -0.0188365458004 0.00209823365979
-82 0.405 -0.0188471058549 0.00212579651027
-83 0.41 -0.0188578038501 0.00215341010252
-84 0.415 -0.0188686400416 0.00218107512514
-85 0.42 -0.0188796146882 0.00220879226907
-86 0.425 -0.0188907280523 0.00223656222766
-87 0.43 -0.0189019803997 0.00226438569667
-88 0.435 -0.0189133719996 0.00229226337435
-89 0.44 -0.0189249031249 0.00232019596142
-90 0.445 -0.0189365740519 0.00234818416114
-91 0.45 -0.0189483850604 0.00237622867935
-92 0.455 -0.0189603364338 0.00240433022447
-93 0.46 -0.0189724284589 0.00243248950756
-94 0.465 -0.0189846614263 0.00246070724235
-95 0.47 -0.0189970356299 0.00248898414528
-96 0.475 -0.0190095513675 0.00251732093553
-97 0.48 -0.0190222089403 0.00254571833504
-98 0.485 -0.0190350086531 0.00257417706858
-99 0.49 -0.0190479508144 0.00260269786377
-100 0.495 -0.0190610357364 0.00263128145108
-101 0.5 -0.0190742637348 0.00265992856393
-102 0.505 -0.0190876351291 0.0026886399387
-103 0.51 -0.0191011502425 0.00271741631474
-104 0.515 -0.0191148094019 0.00274625843445
-105 0.52 -0.0191286129377 0.00277516704329
-106 0.525 -0.0191425611844 0.00280414288981
-107 0.53 -0.0191566544799 0.00283318672573
-108 0.535 -0.0191708931662 0.00286229930593
-109 0.54 -0.0191852775888 0.00289148138852
-110 0.545 -0.0191998080972 0.00292073373487
-111 0.55 -0.0192144850445 0.00295005710962
-112 0.555 -0.0192293087879 0.00297945228079
-113 0.56 -0.0192442796883 0.00300892001972
-114 0.565 -0.0192593981104 0.00303846110121
-115 0.57 -0.0192746644228 0.00306807630348
-116 0.575 -0.0192900789982 0.00309776640827
-117 0.58 -0.0193056422131 0.00312753220084
-118 0.585 -0.0193213544477 0.00315737447002
-119 0.59 -0.0193372160865 0.00318729400826
-120 0.595 -0.0193532275179 0.00321729161167
-121 0.6 -0.0193693891341 0.00324736808004
-122 0.605 -0.0193857013315 0.00327752421692
-123 0.61 -0.0194021645104 0.00330776082963
-124 0.615 -0.0194187790753 0.00333807872931
-125 0.62 -0.0194355454345 0.00336847873097
-126 0.625 -0.0194524640008 0.00339896165353
-127 0.63 -0.0194695351906 0.00342952831985
-128 0.635 -0.0194867594249 0.00346017955681
-129 0.64 -0.0195041371285 0.00349091619529
-130 0.645 -0.0195216687306 0.00352173907028
-131 0.65 -0.0195393546644 0.00355264902089
-132 0.655 -0.0195571953673 0.0035836468904
-133 0.66 -0.0195751912812 0.0036147335263
-134 0.665 -0.019593342852 0.00364590978035
-135 0.67 -0.0196116505298 0.00367717650862
-136 0.675 -0.0196301147693 0.00370853457151
-137 0.68 -0.0196487360292 0.00373998483385
-138 0.685 -0.0196675147727 0.0037715281649
-139 0.69 -0.0196864514674 0.00380316543841
-140 0.695 -0.0197055465851 0.00383489753267
-141 0.7 -0.0197248006022 0.00386672533057
-142 0.705 -0.0197442139994 0.00389864971962
-143 0.71 -0.0197637872619 0.00393067159203
-144 0.715 -0.0197835208793 0.00396279184472
-145 0.72 -0.0198034153458 0.00399501137941
-146 0.725 -0.0198234711601 0.00402733110266
-147 0.73 -0.0198436888254 0.00405975192588
-148 0.735 -0.0198640688494 0.00409227476545
-149 0.74 -0.0198846117446 0.00412490054269
-150 0.745 -0.0199053180279 0.004157630184
-151 0.75 -0.0199261882211 0.00419046462082
-152 0.755 -0.0199472228503 0.00422340478976
-153 0.76 -0.0199684224468 0.00425645163261
-154 0.765 -0.019989787546 0.00428960609639
-155 0.77 -0.0200113186887 0.00432286913342
-156 0.775 -0.0200330164199 0.00435624170138
-157 0.78 -0.0200548812898 0.00438972476334
-158 0.785 -0.0200769138533 0.00442331928783
-159 0.79 -0.0200991146701 0.00445702624889
-160 0.795 -0.0201214843048 0.00449084662613
-161 0.8 -0.020144023327 0.00452478140479
-162 0.805 -0.0201667323112 0.00455883157576
-163 0.81 -0.0201896118368 0.0045929981357
-164 0.815 -0.0202126624882 0.00462728208704
-165 0.82 -0.020235884855 0.00466168443808
-166 0.825 -0.0202592795316 0.00469620620299
-167 0.83 -0.0202828471177 0.00473084840195
-168 0.835 -0.0203065882181 0.00476561206114
-169 0.84 -0.0203305034425 0.00480049821283
-170 0.845 -0.0203545934061 0.00483550789544
-171 0.85 -0.0203788587291 0.00487064215359
-172 0.855 -0.020403300037 0.00490590203817
-173 0.86 -0.0204279179606 0.00494128860638
-174 0.865 -0.020452713136 0.00497680292184
-175 0.87 -0.0204776862045 0.00501244605461
-176 0.875 -0.020502837813 0.00504821908124
-177 0.88 -0.0205281686136 0.00508412308491
-178 0.885 -0.020553679264 0.00512015915539
-179 0.89 -0.0205793704271 0.0051563283892
-180 0.895 -0.0206052427716 0.0051926318896
-181 0.9 -0.0206312969716 0.00522907076671
-182 0.905 -0.0206575337068 0.00526564613755
-183 0.91 -0.0206839536624 0.00530235912611
-184 0.915 -0.0207105575293 0.00533921086343
-185 0.92 -0.0207373460042 0.00537620248763
-186 0.925 -0.0207643197892 0.00541333514403
-187 0.93 -0.0207914795926 0.0054506099852
-188 0.935 -0.020818826128 0.00548802817101
-189 0.94 -0.0208463601151 0.00552559086871
-190 0.945 -0.0208740822795 0.00556329925304
-191 0.95 -0.0209019933525 0.00560115450624
-192 0.955 -0.0209300940713 0.00563915781816
-193 0.96 -0.0209583851794 0.00567731038631
-194 0.965 -0.020986867426 0.00571561341599
-195 0.97 -0.0210155415663 0.00575406812027
-196 0.975 -0.021044408362 0.00579267572016
-197 0.98 -0.0210734685804 0.00583143744461
-198 0.985 -0.0211027229954 0.00587035453065
-199 0.99 -0.0211321723867 0.00590942822342
-200 0.995 -0.0211618175407 0.00594865977625
-201 1.0 -0.0211916592497 0.00598805045079
-202 1.005 -0.0212216983125 0.00602760151701
-203 1.01 -0.0212519355343 0.00606731425336
-204 1.015 -0.0212823717267 0.00610718994679
-205 1.02 -0.0213130077075 0.00614722989286
-206 1.025 -0.0213438443015 0.00618743539581
-207 1.03 -0.0213748823396 0.00622780776866
-208 1.035 -0.0214061226595 0.00626834833326
-209 1.04 -0.0214375661055 0.00630905842043
-210 1.045 -0.0214692135285 0.00634993936999
-211 1.05 -0.0215010657862 0.00639099253086
-212 1.055 -0.0215331237431 0.00643221926118
-213 1.06 -0.0215653882704 0.00647362092835
-214 1.065 -0.0215978602462 0.00651519890914
-215 1.07 -0.0216305405556 0.0065569545898
-216 1.075 -0.0216634300906 0.00659888936611
-217 1.08 -0.0216965297501 0.00664100464349
-218 1.085 -0.0217298404402 0.00668330183711
-219 1.09 -0.0217633630741 0.00672578237194
-220 1.095 -0.0217970985719 0.00676844768288
-221 1.1 -0.0218310478613 0.00681129921484
-222 1.105 -0.0218652118769 0.00685433842285
-223 1.11 -0.0218995915607 0.00689756677211
-224 1.115 -0.0219341878623 0.00694098573816
-225 1.12 -0.0219690017383 0.0069845968069
-226 1.125 -0.022004034153 0.00702840147476
-227 1.13 -0.0220392860782 0.00707240124874
-228 1.135 -0.0220747584932 0.00711659764655
-229 1.14 -0.0221104523849 0.00716099219671
-230 1.145 -0.022146368748 0.00720558643861
-231 1.15 -0.0221825085847 0.00725038192267
-232 1.155 -0.0222188729052 0.00729538021041
-233 1.16 -0.0222554627274 0.00734058287457
-234 1.165 -0.0222922790772 0.0073859914992
-235 1.17 -0.0223293229884 0.0074316076798
-236 1.175 -0.0223665955026 0.0074774330234
-237 1.18 -0.0224040976699 0.00752346914866
-238 1.185 -0.0224418305481 0.00756971768601
-239 1.19 -0.0224797952035 0.00761618027777
-240 1.195 -0.0225179927104 0.00766285857821
-241 1.2 -0.0225564241516 0.00770975425373
-242 1.205 -0.0225950906181 0.00775686898291
-243 1.21 -0.0226339932093 0.00780420445668
-244 1.215 -0.0226731330334 0.00785176237842
-245 1.22 -0.0227125112067 0.00789954446406
-246 1.225 -0.0227521288545 0.00794755244222
-247 1.23 -0.0227919871105 0.00799578805433
-248 1.235 -0.0228320871174 0.00804425305474
-249 1.24 -0.0228724300263 0.00809294921086
-250 1.245 -0.0229130169977 0.00814187830327
-251 1.25 -0.0229538492006 0.00819104212586
-252 1.255 -0.0229949278132 0.00824044248594
-253 1.26 -0.0230362540227 0.00829008120437
-254 1.265 -0.0230778290255 0.00833996011571
-255 1.27 -0.0231196540273 0.00839008106834
-256 1.275 -0.0231617302427 0.00844044592457
-257 1.28 -0.0232040588961 0.00849105656081
-258 1.285 -0.0232466412211 0.00854191486768
-259 1.29 -0.0232894784608 0.00859302275016
-260 1.295 -0.0233325718678 0.00864438212772
-261 1.3 -0.0233759227044 0.00869599493446
-262 1.305 -0.0234195322428 0.00874786311924
-263 1.31 -0.0234634017645 0.00879998864585
-264 1.315 -0.0235075325614 0.00885237349313
-265 1.32 -0.023551925935 0.00890501965511
-266 1.325 -0.0235965831968 0.00895792914117
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-988 4.935 -1.19250527685 -4.93255181575
-989 4.94 -1.16648544962 -5.48155339828
-990 4.945 -1.13762594198 -6.06884116921
-991 4.95 -1.10572892071 -6.69700534538
-992 4.955 -1.07058315115 -7.36881847509
-993 4.96 -1.03196305193 -8.08724903738
-994 4.965 -0.989627679145 -8.85547612082
-995 4.97 -0.943319634133 -9.67690527303
-996 4.975 -0.892763888973 -10.5551856203
-997 4.98 -0.837666522926 -11.4942283658
-998 4.985 -0.77771336272 -12.498226784
-999 4.99 -0.712568518846 -13.5716778411
-1000 4.995 -0.641872809399 -14.7194055819
-1001 5.0 -0.565242062256 -15.9465864356
-1002 5.005 -0.482265285572 -17.2587766109
-1003 5.01 -0.392502695703 -18.6619417618
-1004 5.015 -0.295483590714 -20.1624891252
-1005 5.02 -0.190704056557 -21.7673023508
-1006 5.025 -0.0776244918804 -23.4837792622
-1007 5.03 0.044333063847 -25.3198728136
-1008 5.035 0.175787815566 -27.2841355285
-1009 5.04 0.317403329421 -29.3857677386
-1010 5.045 0.469890900953 -31.6346699663
-1011 5.05 0.634013196354 -34.0414998331
-1012 5.055 0.810588190438 -36.6177339091
-1013 5.06 1.00049342715 -39.3757349624
-1014 5.065 1.20467063088 -42.3288251097
-1015 5.07 1.42413069938 -45.4913654226
-1016 5.075 1.65995911215 -48.8788425956
-1017 5.08 1.91332179119 -52.5079633448
-1018 5.085 2.18547145457 -56.3967572736
-1019 5.09 2.47775450717 -60.5646890155
-1020 5.095 2.79161851719 -65.0327805461
-1021 5.1 3.12862033165 -69.8237446502
-1022 5.105 3.49043488938 -74.9621306288
-1023 5.11 3.87886479557 -80.4744834443
-1024 5.115 4.29585072846 -86.3895176278
-1025 5.12 4.74348275533 -92.7383074106
-1026 5.125 5.22401264325 -99.5544946944
-1027 5.13 5.73986725775 -106.87451665
-1028 5.135 6.29366315281 -114.737854923
-1029 5.14 6.8882224653 -123.18730863
-1030 5.145 7.52659023892 -132.26929359
-1031 5.15 8.21205331545 -142.034170457
-1032 5.155 8.94816094502 -152.536604761
-1033 5.16 9.73874728327 -163.835962162
-1034 5.165 10.5879559603 -175.996742589
-1035 5.17 11.5002669259 -189.089057369
-1036 5.175 12.4805257976 -203.189153881
-1037 5.18 13.5339759609 -218.379992806
-1038 5.185 14.6662936987 -234.751883587
-1039 5.19 15.8836266573 -252.403184411
-1040 5.195 17.1926359869 -271.44107367
-1041 5.2 18.6005425349 -291.982400745
-1042 5.205 20.1151775097 -314.154624805
-1043 5.21 21.7450380773 -338.096851371
-1044 5.215 23.4993484093 -363.960977527
-1045 5.22 25.3881267519 -391.912957955
-1046 5.225 27.4222591567 -422.134205425
-1047 5.23 29.6135805806 -454.823141013
-1048 5.235 31.9749641465 -490.196911175
-1049 5.24 34.5204194465 -528.493290872
-1050 5.245 37.2652008698 -569.972794324
-1051 5.25 40.2259270534 -614.921017618
-1052 5.255 43.420712682 -663.651240426
-1053 5.26 46.8693140065 -716.507317483
-1054 5.265 50.5932896164 -773.866894362
-1055 5.27 54.616178181 -836.14498648
-1056 5.275 58.9636950846 -903.797965209
-1057 5.28 63.6639501118 -977.328000686
-1058 5.285 68.747688604 -1057.2880173
-1059 5.29 74.2485588048 -1144.28722519
-1060 5.295 80.2034084511 -1238.99729941
-1061 5.3 86.6526140455 -1342.159288
-1062 5.305 93.6404466809 -1454.59134086
-1063 5.31 101.215478776 -1577.19736408
-1064 5.315 109.431036641 -1710.97671817
-1065 5.32 118.34570442 -1857.03509508
-1066 5.325 128.023885682 -2016.59672751
-1067 5.33 138.536429746 -2191.01810522
-1068 5.335 149.961330771 -2381.80339751
-1069 5.34 162.384508682 -2590.62180929
-1070 5.345 175.900682252 -2819.32713038
-1071 5.35 190.614346018 -3069.97977484
-1072 5.355 206.640864322 -3344.87165027
-1073 5.36 224.107697564 -3646.55424631
-1074 5.365 243.155777879 -3977.87038879
-1075 5.37 263.94105378 -4341.99017232
-1076 5.375 286.636226144 -4742.45166023
-1077 5.38 311.432700984 -5183.20703007
-1078 5.385 338.542788186 -5668.67494529
-1079 5.39 368.202179507 -6203.80005377
-1080 5.395 400.672744018 -6794.12065257
-1081 5.4 436.245684759 -7445.84572074
-1082 5.405 475.24510682 -8165.94271045
-1083 5.41 518.032054593 -8962.23770766
-1084 5.415 565.009084574 -9843.52983097
-1085 5.42 616.625450212 -10819.7220392
-1086 5.425 673.382986997 -11901.9708721
-1087 5.43 735.842799605 -13102.8580625
-1088 5.435 804.63286882 -14436.5874481
-1089 5.44 880.456714455 -15919.2111828
-1090 5.445 964.103272175 -17568.8899241
-1091 5.45 1056.45816742 -19406.1924747
-1092 5.455 1158.5165993 -21454.4412936
-1093 5.46 1271.39808224 -23740.1114163
-1094 5.465 1396.36333377 -26293.2916416
-1095 5.47 1534.83364542 -29148.2184174
-1096 5.475 1688.41312989 -32343.8947285
-1097 5.48 1858.91430495 -35924.8085125
-1098 5.485 2048.38755344 -39941.7677902
-1099 5.49 2259.15509234 -44452.8728701
-1100 5.495 2493.85019506 -49524.6497873
-1101 5.5 2755.46254268 -55233.3736945
-1102 5.505 3047.39073711 -61666.616398
-1103 5.51 3373.50319557 -68925.0588203
-1104 5.515 3738.20886949 -77124.6171126
-1105 5.52 4146.5394972 -86398.9407376
-1106 5.525 4604.24542007 -96902.3524517
-1107 5.53 5117.90737492 -108813.314199
-1108 5.535 5695.06713732 -122338.52003
-1109 5.54 6344.38044627 -137717.737992
-1110 5.545 7075.79631164 -155229.548338
-1111 5.55 7900.76761787 -175198.156456
-1112 5.555 8832.49892104 -198001.497004
-1113 5.56 9886.23853195 -224080.892415
-1114 5.565 11079.6234321 -253952.586497
-1115 5.57 12433.0873442 -288221.54474
-1116 5.575 13970.3444496 -327598.000683
-1117 5.58 15718.9639006 -372917.336362
-1118 5.585 17711.0535455 -425164.019948
-1119 5.59 19984.0753011 -485500.491894
-1120 5.595 22581.8195717 -555302.100981
-1121 5.6 25555.5722525 -636199.454754
-1122 5.605 28965.5154724 -730129.879058
-1123 5.61 32882.4127048 -839400.097247
-1124 5.615 37389.6406876 -966762.764619
-1125 5.62 42585.6453685 -1115510.15847
-1126 5.625 48586.9176207 -1289589.16849
-1127 5.63 55531.6077773 -1493742.80799
-1128 5.635 63583.9274287 -1733684.84106
-1129 5.64 72939.5241308 -2016315.88337
-1130 5.645 83832.0618829 -2349991.60166
-1131 5.65 96541.300368 -2744856.56324
-1132 5.655 111403.042767 -3213261.07776
-1133 5.66 128821.420452 -3770283.30061
-1134 5.665 149284.109551 -4434385.29693
-1135 5.67 173381.238005 -5228240.185
-1136 5.675 201828.953692 -6179778.54971
-1137 5.68 235498.900026 -7323516.93224
-1138 5.685 275455.2056 -8702250.57742
-1139 5.69 323001.06674 -10369218.4143
-1140 5.695 379737.623748 -12390882.7371
-1141 5.7 447638.654038 -14850512.384
-1142 5.705 529145.697826 -17852820.7393
-1143 5.71 627289.689791 -21529994.6762
-1144 5.715 745847.124656 -26049566.1236
-1145 5.72 889541.417924 -31624736.2614
-1146 5.725 1064303.6889 -38527980.3963
-1147 5.73 1277612.0471 -47109063.5591
-1148 5.735 1538935.10642 -57819017.4811
-1149 5.74 1860314.59485 -71242218.9505
-1150 5.745 2257134.5845 -88139540.3817
-1151 5.75 2749142.49547 -109506722.176
-1152 5.755 3361811.73098 -136653799.897
-1153 5.76 4128170.65016 -171313840.077
-1154 5.765 5091272.07333 -215792744.495
-1155 5.77 6307548.29223 -273176998.31
-1156 5.775 7851398.52158 -347623759.363
-1157 5.78 9821503.74726 -444768835.455
-1158 5.785 12349580.5127 -572304762.479
-1159 5.79 15612604.744 -740806327.342
-1160 5.795 19850012.3018 -964919124.004
-1161 5.8 25388097.1921 -1265085490.72
-1162 5.805 32674911.255 -1670073366.45
-1163 5.81 42330627.3386 -2220716617.13
-1164 5.815 55220893.742 -2975502155.22
-1165 5.82 72564721.5485 -4019002953.22
-1166 5.825 96094798.4335 -5474746758.15
-1167 5.83 128298297.388 -7525081897.32
-1168 5.835 172782757.396 -10442221387.6
-1169 5.84 234838762.891 -14637386017.7
-1170 5.845 322316442.616 -20739670704.4
-1171 5.85 447009526.718 -29724465089.5
-1172 5.855 626872755.056 -43125823862.6
-1173 5.86 889629660.718 -63393502739.0
-1174 5.865 1278740106.83 -94503868935.1
-1175 5.87 1863446791.23 -1.43025101229e+11
-1176 5.875 2756012237.96 -2.20012469835e+11
-1177 5.88 4141901662.1 -3.44454801129e+11
-1178 5.885 6333810219.82 -5.49690750348e+11
-1179 5.89 9870702215.02 -8.95661856872e+11
-1180 5.895 15704120493.1 -1.49296797827e+12
-1181 5.9 25558689542.6 -2.55153879404e+12
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.dat b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.dat
deleted file mode 100644
index 2ad6d7b691..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.dat
+++ /dev/null
@@ -1,1187 +0,0 @@
-# Interaction between a chaperonin wall and hydrophilic beads (type L or N, h=0)
-
-CH_H0
-N 1181 R 0.00000000001 5.9
-
-1 0.00000000001 8.31299178857e-07 0.0
-2 0.005 8.31311879342e-07 -5.08022586688e-09
-3 0.01 8.31349981758e-07 -1.01608369733e-08
-4 0.015 8.31413488996e-07 -1.52422186449e-08
-5 0.02 8.31502405871e-07 -2.03247562721e-08
-6 0.025 8.31616739127e-07 -2.54088353865e-08
-7 0.03 8.31756497437e-07 -3.04948417048e-08
-8 0.035 8.319216914e-07 -3.55831611709e-08
-9 0.04 8.32112333547e-07 -4.06741800058e-08
-10 0.045 8.32328438343e-07 -4.57682847516e-08
-11 0.05 8.32570022183e-07 -5.08658623183e-08
-12 0.055 8.328371034e-07 -5.59673000292e-08
-13 0.06 8.33129702263e-07 -6.10729856679e-08
-14 0.065 8.33447840983e-07 -6.61833075238e-08
-15 0.07 8.33791543713e-07 -7.12986544391e-08
-16 0.075 8.34160836552e-07 -7.64194158551e-08
-17 0.08 8.34555747546e-07 -8.15459818584e-08
-18 0.085 8.34976306696e-07 -8.66787432278e-08
-19 0.09 8.35422545957e-07 -9.18180914814e-08
-20 0.095 8.35894499243e-07 -9.69644189231e-08
-21 0.1 8.36392202433e-07 -1.0211811869e-07
-22 0.105 8.36915693374e-07 -1.07279584798e-07
-23 0.11 8.37465011883e-07 -1.12449212192e-07
-24 0.115 8.38040199757e-07 -1.17627396792e-07
-25 0.12 8.38641300774e-07 -1.22814535539e-07
-26 0.125 8.392683607e-07 -1.28011026445e-07
-27 0.13 8.39921427291e-07 -1.33217268641e-07
-28 0.135 8.40600550305e-07 -1.38433662423e-07
-29 0.14 8.41305781504e-07 -1.43660609303e-07
-30 0.145 8.42037174658e-07 -1.48898512057e-07
-31 0.15 8.42794785557e-07 -1.54147774771e-07
-32 0.155 8.43578672015e-07 -1.59408802894e-07
-33 0.16 8.44388893873e-07 -1.64682003285e-07
-34 0.165 8.45225513015e-07 -1.69967784262e-07
-35 0.17 8.46088593367e-07 -1.75266555654e-07
-36 0.175 8.46978200908e-07 -1.80578728847e-07
-37 0.18 8.4789440368e-07 -1.85904716839e-07
-38 0.185 8.48837271792e-07 -1.91244934288e-07
-39 0.19 8.49806877432e-07 -1.96599797561e-07
-40 0.195 8.50803294874e-07 -2.01969724788e-07
-41 0.2 8.51826600486e-07 -2.07355135913e-07
-42 0.205 8.52876872743e-07 -2.12756452745e-07
-43 0.21 8.5395419223e-07 -2.18174099007e-07
-44 0.215 8.55058641658e-07 -2.23608500394e-07
-45 0.22 8.56190305871e-07 -2.29060084623e-07
-46 0.225 8.57349271858e-07 -2.34529281482e-07
-47 0.23 8.5853562876e-07 -2.40016522891e-07
-48 0.235 8.59749467885e-07 -2.4552224295e-07
-49 0.24 8.60990882715e-07 -2.51046877993e-07
-50 0.245 8.62259968921e-07 -2.56590866647e-07
-51 0.25 8.63556824372e-07 -2.62154649881e-07
-52 0.255 8.64881549149e-07 -2.67738671065e-07
-53 0.26 8.66234245555e-07 -2.73343376025e-07
-54 0.265 8.67615018129e-07 -2.78969213098e-07
-55 0.27 8.69023973658e-07 -2.84616633187e-07
-56 0.275 8.70461221189e-07 -2.90286089823e-07
-57 0.28 8.71926872044e-07 -2.95978039217e-07
-58 0.285 8.73421039834e-07 -3.0169294032e-07
-59 0.29 8.74943840469e-07 -3.07431254881e-07
-60 0.295 8.76495392179e-07 -3.13193447505e-07
-61 0.3 8.7807581552e-07 -3.18979985713e-07
-62 0.305 8.79685233396e-07 -3.24791340003e-07
-63 0.31 8.8132377107e-07 -3.30627983906e-07
-64 0.315 8.82991556179e-07 -3.36490394052e-07
-65 0.32 8.84688718753e-07 -3.42379050225e-07
-66 0.325 8.86415391229e-07 -3.48294435432e-07
-67 0.33 8.88171708466e-07 -3.54237035959e-07
-68 0.335 8.89957807764e-07 -3.60207341438e-07
-69 0.34 8.91773828877e-07 -3.66205844906e-07
-70 0.345 8.93619914037e-07 -3.72233042875e-07
-71 0.35 8.95496207963e-07 -3.78289435392e-07
-72 0.355 8.97402857887e-07 -3.84375526106e-07
-73 0.36 8.99340013567e-07 -3.90491822333e-07
-74 0.365 9.01307827305e-07 -3.96638835124e-07
-75 0.37 9.0330645397e-07 -4.02817079329e-07
-76 0.375 9.05336051015e-07 -4.09027073668e-07
-77 0.38 9.07396778494e-07 -4.152693408e-07
-78 0.385 9.09488799088e-07 -4.21544407387e-07
-79 0.39 9.11612278118e-07 -4.2785280417e-07
-80 0.395 9.13767383571e-07 -4.34195066035e-07
-81 0.4 9.15954286119e-07 -4.40571732086e-07
-82 0.405 9.18173159138e-07 -4.46983345718e-07
-83 0.41 9.20424178735e-07 -4.53430454687e-07
-84 0.415 9.22707523764e-07 -4.59913611186e-07
-85 0.42 9.25023375853e-07 -4.66433371919e-07
-86 0.425 9.27371919425e-07 -4.72990298174e-07
-87 0.43 9.29753341721e-07 -4.795849559e-07
-88 0.435 9.32167832821e-07 -4.86217915785e-07
-89 0.44 9.34615585674e-07 -4.9288975333e-07
-90 0.445 9.37096796117e-07 -4.99601048932e-07
-91 0.45 9.39611662902e-07 -5.0635238796e-07
-92 0.455 9.4216038772e-07 -5.13144360835e-07
-93 0.46 9.44743175226e-07 -5.19977563112e-07
-94 0.465 9.47360233068e-07 -5.26852595561e-07
-95 0.47 9.50011771908e-07 -5.33770064252e-07
-96 0.475 9.52698005456e-07 -5.40730580635e-07
-97 0.48 9.55419150489e-07 -5.47734761627e-07
-98 0.485 9.58175426884e-07 -5.54783229699e-07
-99 0.49 9.60967057644e-07 -5.61876612959e-07
-100 0.495 9.63794268928e-07 -5.69015545241e-07
-101 0.5 9.66657290077e-07 -5.76200666196e-07
-102 0.505 9.69556353647e-07 -5.83432621378e-07
-103 0.51 9.72491695434e-07 -5.90712062337e-07
-104 0.515 9.75463554509e-07 -5.9803964671e-07
-105 0.52 9.78472173246e-07 -6.05416038315e-07
-106 0.525 9.81517797354e-07 -6.12841907243e-07
-107 0.53 9.84600675908e-07 -6.20317929954e-07
-108 0.535 9.87721061381e-07 -6.27844789373e-07
-109 0.54 9.90879209678e-07 -6.3542317499e-07
-110 0.545 9.94075380168e-07 -6.43053782955e-07
-111 0.55 9.97309835716e-07 -6.50737316177e-07
-112 0.555 1.00058284272e-06 -6.58474484431e-07
-113 0.56 1.00389467115e-06 -6.66266004455e-07
-114 0.565 1.00724559456e-06 -6.74112600053e-07
-115 0.57 1.01063589016e-06 -6.82015002204e-07
-116 0.575 1.01406583882e-06 -6.89973949166e-07
-117 0.58 1.01753572513e-06 -6.97990186581e-07
-118 0.585 1.02104583743e-06 -7.06064467589e-07
-119 0.59 1.02459646782e-06 -7.14197552934e-07
-120 0.595 1.02818791224e-06 -7.22390211075e-07
-121 0.6 1.03182047051e-06 -7.30643218304e-07
-122 0.605 1.03549444631e-06 -7.38957358854e-07
-123 0.61 1.0392101473e-06 -7.47333425021e-07
-124 0.615 1.04296788511e-06 -7.55772217275e-07
-125 0.62 1.04676797537e-06 -7.64274544386e-07
-126 0.625 1.0506107378e-06 -7.72841223537e-07
-127 0.63 1.05449649623e-06 -7.81473080451e-07
-128 0.635 1.05842557863e-06 -7.90170949513e-07
-129 0.64 1.06239831715e-06 -7.98935673896e-07
-130 0.645 1.06641504821e-06 -8.07768105686e-07
-131 0.65 1.07047611249e-06 -8.1666910601e-07
-132 0.655 1.074581855e-06 -8.25639545171e-07
-133 0.66 1.07873262514e-06 -8.34680302772e-07
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-1116 5.575 14068.7961785 -328506.947433
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-1129 5.64 73128.5560849 -2018382.72409
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-1139 5.69 323341.839971 -10373555.6006
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-1180 5.895 15704145484.1 -1.49296892607e+12
-1181 5.9 25558719893.6 -2.55154000294e+12
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_dihedral_frustrated.dat b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_dihedral_frustrated.dat
deleted file mode 100644
index d660fee308..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_dihedral_frustrated.dat
+++ /dev/null
@@ -1,735 +0,0 @@
-# Table of the potential and its negative derivative for frustrated alpha helix
-# (Note: Derivatives are in units of energy/radians, not energy/degrees.)
-# ./calc_dihedral_table.py 6.0 57.29577951308232 6  5.6 180 6  0.0 359  360
-
-FRUSTRATED_ALPHA
-N 360 DEGREES
-
-1 0.0 -2.74081145103 0.0783990792662
-2 1.0 -2.81950869101 0.0789852583442
-3 2.0 -2.89876136749 0.0795096391909
-4 3.0 -2.97850675562 0.0799703813963
-5 4.0 -3.05868032959 0.0803657243943
-6 5.0 -3.13921584545 0.0806939935737
-7 6.0 -3.22004543014 0.0809536062381
-8 7.0 -3.30109967628 0.0811430773977
-9 8.0 -3.38230774267 0.0812610253741
-10 9.0 -3.46359746038 0.0813061772009
-11 10.0 -3.54489544401 0.0812773738039
-12 11.0 -3.62612720812 0.0811735749433
-13 12.0 -3.70721728841 0.0809938639029
-14 13.0 -3.78808936748 0.080737451911
-15 14.0 -3.86866640485 0.0804036822781
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-282 281.0 -0.386850083265 -0.0214752295619
-283 282.0 -0.366022138902 -0.020181805438
-284 283.0 -0.346484195932 -0.0188952082997
-285 284.0 -0.328229494574 -0.0176152920667
-286 285.0 -0.311251455597 -0.0163418422722
-287 286.0 -0.295543747024 -0.0150745794496
-288 287.0 -0.28110034735 -0.0138131627512
-289 288.0 -0.267915605017 -0.0125571937823
-290 289.0 -0.255984293962 -0.011306220639
-291 290.0 -0.245301665026 -0.0100597421363
-292 291.0 -0.235863493049 -0.00881721220956
-293 292.0 -0.22766611948 -0.00757804447631
-294 293.0 -0.220706490355 -0.00634161694135
-295 294.0 -0.214982189503 -0.00510727682957
-296 295.0 -0.210491466861 -0.00387434552992
-297 296.0 -0.207233261801 -0.00264212363344
-298 297.0 -0.205207221373 -0.00140989604849
-299 298.0 -0.204413713408 -0.00017693717569
-300 299.0 -0.204853834414 0.0010574838751
-301 300.0 -0.206529412255 0.00229409804323
-302 301.0 -0.209443003569 0.00353363106913
-303 302.0 -0.213597885954 0.00477679825726
-304 303.0 -0.218998044922 0.00602429926791
-305 304.0 -0.22564815567 0.00727681295572
-306 305.0 -0.23355355972 0.00853499227222
-307 306.0 -0.2427202365 0.00979945924997
-308 307.0 -0.253154769958 0.0110708000854
-309 308.0 -0.264864310313 0.0123495603372
-310 309.0 -0.277856531075 0.0136362402565
-311 310.0 -0.292139581459 0.0149312902659
-312 311.0 -0.307722034364 0.0162351066015
-313 312.0 -0.324612830087 0.0175480271349
-314 313.0 -0.342821215943 0.0188703273888
-315 314.0 -0.362356682012 0.0202022167596
-316 315.0 -0.383228893218 0.0215438349636
-317 316.0 -0.405447617967 0.0228952487148
-318 317.0 -0.429022653586 0.0242564486517
-319 318.0 -0.45396374882 0.0256273465206
-320 319.0 -0.480280523637 0.0270077726275
-321 320.0 -0.507982386639 0.0283974735696
-322 321.0 -0.537078450328 0.029796110253
-323 322.0 -0.567577444555 0.0312032562068
-324 323.0 -0.59948762842 0.0326183962009
-325 324.0 -0.632816700956 0.0340409251716
-326 325.0 -0.667571710883 0.0354701474639
-327 326.0 -0.703758965776 0.0369052763923
-328 327.0 -0.741383940946 0.038345434125
-329 328.0 -0.780451188376 0.0397896518935
-330 329.0 -0.820964246018 0.0412368705304
-331 330.0 -0.862925547807 0.042685941334
-332 331.0 -0.906336334692 0.0441356272615
-333 332.0 -0.951196567028 0.045584604448
-334 333.0 -0.997504838648 0.0470314640498
-335 334.0 -1.04525829294 0.048474714408
-336 335.0 -1.09445254125 0.0499127835288
-337 336.0 -1.1450815839 0.0513440218749
-338 337.0 -1.1971377342 0.0527667054614
-339 338.0 -1.25061154564 0.0541790392498
-340 339.0 -1.30549174267 0.0555791608316
-341 340.0 -1.36176515529 0.0569651443923
-342 341.0 -1.41941665773 0.0583350049463
-343 342.0 -1.47842911151 0.0596867028317
-344 343.0 -1.53878331313 0.061018148454
-345 344.0 -1.60045794659 0.0623272072653
-346 345.0 -1.66342954101 0.0636117049668
-347 346.0 -1.72767243359 0.0648694329207
-348 347.0 -1.79315873807 0.0660981537565
-349 348.0 -1.85985831882 0.0672956071568
-350 349.0 -1.92773877092 0.0684595158069
-351 350.0 -1.99676540616 0.0695875914917
-352 351.0 -2.06690124527 0.0706775413231
-353 352.0 -2.13810701636 0.0717270740805
-354 353.0 -2.21034115987 0.0727339066469
-355 354.0 -2.28355983986 0.0736957705223
-356 355.0 -2.35771696194 0.0746104183955
-357 356.0 -2.43276419776 0.0754756307561
-358 357.0 -2.50865101613 0.0762892225281
-359 358.0 -2.58532472075 0.0770490497051
-360 359.0 -2.66273049463 0.0777530159679
-
-# Table of the potential and its negative derivative for frustrated beta sheet
-# (Note: Derivatives are in units of energy/radians, not energy/degrees.)
-#  ./calc_dihedral_table.py 5.6 57.29577951308232 6  6.0 180 6  0.0 359  360
-
-FRUSTRATED_BETA
-N 360 DEGREES
-
-1 0.0 -2.55809068762 0.0731724739818
-2 1.0 -2.63154144494 0.0737195744566
-3 2.0 -2.70551060968 0.0742089966437
-4 3.0 -2.77993963883 0.074639023134
-5 4.0 -2.85476830901 0.0750080115297
-6 5.0 -2.92993479441 0.0753144003899
-7 6.0 -3.00537575069 0.0755567150326
-8 7.0 -3.08102640456 0.0757335731758
-9 8.0 -3.15682064892 0.0758436903983
-10 9.0 -3.23269114341 0.075885885404
-11 10.0 -3.30856942003 0.0758590850738
-12 11.0 -3.38438599377 0.0757623292865
-13 12.0 -3.46007047791 0.0755947754951
-14 13.0 -3.53555170381 0.0753557030426
-15 14.0 -3.61075784476 0.0750445172025
-16 15.0 -3.68561654392 0.0746607529305
-17 16.0 -3.76005504566 0.0742040783151
-18 17.0 -3.83400033034 0.0736742977129
-19 18.0 -3.907379252 0.0730713545594
-20 19.0 -3.98011867868 0.0723953338429
-21 20.0 -4.0521456351 0.0716464642332
-22 21.0 -4.12338744726 0.0708251198546
-23 22.0 -4.19377188857 0.0699318216967
-24 23.0 -4.26322732737 0.0689672386556
-25 24.0 -4.33168287509 0.0679321881993
-26 25.0 -4.39906853508 0.0668276366524
-27 26.0 -4.46531535141 0.0656546990963
-28 27.0 -4.53035555742 0.0644146388823
-29 28.0 -4.59412272358 0.0631088667546
-30 29.0 -4.65655190431 0.061738939584
-31 30.0 -4.71757978327 0.0603065587109
-32 31.0 -4.77714481686 0.0588135679005
-33 32.0 -4.83518737548 0.057261950911
-34 33.0 -4.89164988211 0.0556538286799
-35 34.0 -4.94647694795 0.0539914561312
-36 35.0 -4.99961550465 0.0522772186102
-37 36.0 -5.05101493277 0.0505136279528
-38 37.0 -5.10062718621 0.048703318195
-39 38.0 -5.14840691207 0.0468490409338
-40 39.0 -5.19431156578 0.0449536603471
-41 40.0 -5.23830152101 0.0430201478838
-42 41.0 -5.28034017422 0.0410515766363
-43 42.0 -5.3203940433 0.0390511154063
-44 43.0 -5.35843286021 0.0370220224793
-45 44.0 -5.39442965726 0.0349676391193
-46 45.0 -5.4283608467 0.0328913828015
-47 46.0 -5.46020629342 0.0307967401964
-48 47.0 -5.48994938059 0.028687259923
-49 48.0 -5.51757706789 0.0265665450883
-50 49.0 -5.54307994213 0.0244382456298
-51 50.0 -5.56645226024 0.0223060504811
-52 51.0 -5.58769198425 0.0201736795783
-53 52.0 -5.60680080825 0.0180448757265
-54 53.0 -5.62378417713 0.0159233963481
-55 54.0 -5.63865129702 0.0138130051308
-56 55.0 -5.6514151374 0.0117174635982
-57 56.0 -5.66209242462 0.00964052262251
-58 57.0 -5.67070362704 0.00758591390103
-59 58.0 -5.67727293157 0.00555734141841
-60 59.0 -5.6818282117 0.00355847291538
-61 60.0 -5.68440098698 0.00159293138608
-62 61.0 -5.68502637408 -0.000335713374531
-63 62.0 -5.68374302934 -0.00222395315148
-64 63.0 -5.68059308309 -0.0040683495974
-65 64.0 -5.67562206565 -0.00586554240548
-66 65.0 -5.66887882528 -0.00761225734683
-67 66.0 -5.66041543813 -0.00930531415106
-68 67.0 -5.65028711044 -0.0109416342099
-69 68.0 -5.63855207307 -0.0125182480831
-70 69.0 -5.6252714687 -0.0140323027883
-71 70.0 -5.61050923182 -0.0154810688529
-72 71.0 -5.59433196178 -0.0168619471125
-73 72.0 -5.57680878923 -0.0181724752358
-74 73.0 -5.5580112361 -0.019410333958
-75 74.0 -5.53801306959 -0.0205733530082
-76 75.0 -5.51689015031 -0.0216595167121
-77 76.0 -5.49472027505 -0.0226669692568
-78 77.0 -5.47158301441 -0.0235940196022
-79 78.0 -5.44755954575 -0.0244391460249
-80 79.0 -5.42273248172 -0.0252010002837
-81 80.0 -5.3971856949 -0.0258784113929
-82 81.0 -5.37100413881 -0.0264703889936
-83 82.0 -5.34427366574 -0.0269761263135
-84 83.0 -5.31708084192 -0.0273950027051
-85 84.0 -5.28951276022 -0.0277265857564
-86 85.0 -5.26165685114 -0.0279706329651
-87 86.0 -5.23360069216 -0.0281270929735
-88 87.0 -5.20543181621 -0.0281961063563
-89 88.0 -5.17723751951 -0.0281780059613
-90 89.0 -5.14910466934 -0.0280733167983
-91 90.0 -5.12111951208 -0.0278827554757
-92 91.0 -5.09336748214 -0.0276072291861
-93 92.0 -5.06593301201 -0.0272478342399
-94 93.0 -5.0388993441 -0.026805854151
-95 94.0 -5.01234834466 -0.0262827572773
-96 95.0 -4.98636032033 -0.0256801940208
-97 96.0 -4.96101383762 -0.0249999935924
-98 97.0 -4.93638554598 -0.0242441603499
-99 98.0 -4.91255000457 -0.0234148697145
-100 99.0 -4.88957951348 -0.0225144636776
-101 100.0 -4.86754394953 -0.0215454459053
-102 101.0 -4.84651060724 -0.0205104764546
-103 102.0 -4.8265440452 -0.01941236611
-104 103.0 -4.80770593836 -0.0182540703564
-105 104.0 -4.79005493648 -0.0170386830008
-106 105.0 -4.77364652914 -0.0157694294583
-107 106.0 -4.7585329176 -0.0144496597171
-108 107.0 -4.74476289391 -0.0130828410011
-109 108.0 -4.73238172744 -0.0116725501446
-110 109.0 -4.72143105919 -0.0102224657007
-111 110.0 -4.71194880414 -0.00873635979846
-112 111.0 -4.70396906182 -0.0072180897712
-113 112.0 -4.69752203541 -0.00567158957449
-114 113.0 -4.69263395945 -0.00410086101469
-115 114.0 -4.68932703648 -0.00250996480925
-116 115.0 -4.68761938265 -0.000903011500147
-117 116.0 -4.68752498248 0.00071584775762
-118 117.0 -4.68905365291 0.00234243051027
-119 118.0 -4.69221101668 0.00397253239976
-120 119.0 -4.69699848518 0.00560193661579
-121 120.0 -4.70341325069 0.00722642338265
-122 121.0 -4.71144828821 0.00884177945771
-123 122.0 -4.72109236669 0.0104438076188
-124 123.0 -4.73233006984 0.0120283361174
-125 124.0 -4.74514182625 0.0135912280748
-126 125.0 -4.75950394898 0.0151283907985
-127 126.0 -4.77538868431 0.0166357849963
-128 127.0 -4.79276426974 0.0181094338658
-129 128.0 -4.81159500092 0.0195454320375
-130 129.0 -4.83184130754 0.0209399543498
-131 130.0 -4.8534598378 0.0222892644342
-132 131.0 -4.87640355143 0.0235897230915
-133 132.0 -4.90062182095 0.0248377964369
-134 133.0 -4.92606054096 0.0260300637961
-135 134.0 -4.95266224518 0.0271632253326
-136 135.0 -4.98036623096 0.028234109388
-137 136.0 -5.00910869107 0.0292396795182
-138 137.0 -5.03882285221 0.0301770412082
-139 138.0 -5.06943912022 0.0310434482505
-140 139.0 -5.10088523142 0.0318363087705
-141 140.0 -5.13308640979 0.0325531908865
-142 141.0 -5.16596552963 0.0331918279898
-143 142.0 -5.19944328334 0.0337501236332
-144 143.0 -5.23343835383 0.0342261560164
-145 144.0 -5.26786759123 0.0346181820585
-146 145.0 -5.30264619353 0.0349246410472
-147 146.0 -5.33768789051 0.0351441578585
-148 147.0 -5.37290513082 0.0352755457383
-149 148.0 -5.40820927152 0.0353178086401
-150 149.0 -5.4435107698 0.0352701431151
-151 150.0 -5.4787193763 0.0351319397498
-152 151.0 -5.51374432971 0.0349027841491
-153 152.0 -5.54849455206 0.0345824574643
-154 153.0 -5.58287884436 0.0341709364636
-155 154.0 -5.61680608206 0.0336683931487
-156 155.0 -5.65018540988 0.0330751939177
-157 156.0 -5.68292643563 0.0323918982779
-158 157.0 -5.71493942249 0.0316192571138
-159 158.0 -5.74613547931 0.0307582105139
-160 159.0 -5.77642674856 0.029809885165
-161 160.0 -5.80572659147 0.0287755913197
-162 161.0 -5.83394976986 0.0276568193473
-163 162.0 -5.86101262442 0.0264552358763
-164 163.0 -5.8868332488 0.025172679541
-165 164.0 -5.91133165941 0.0238111563427
-166 165.0 -5.93442996024 0.0223728346376
-167 166.0 -5.95605250261 0.0208600397671
-168 167.0 -5.97612603931 0.0192752483425
-169 168.0 -5.99457987285 0.0176210822011
-170 169.0 -6.01134599757 0.015900302049
-171 170.0 -6.02635923519 0.014115800807
-172 171.0 -6.03955736358 0.0122705966784
-173 172.0 -6.05088123845 0.0103678259555
-174 173.0 -6.0602749078 0.00841073558436
-175 174.0 -6.06768571866 0.00640267550713
-176 175.0 -6.0730644163 0.00434709080102
-177 176.0 -6.07636523524 0.00224751363529
-178 177.0 -6.07754598232 0.000107555066143
-179 178.0 -6.07656811141 -0.00206910330914
-180 179.0 -6.07339678973 -0.00427871781763
-181 180.0 -6.06800095563 -0.00651749127408
-182 181.0 -6.06035336781 -0.00878158162059
-183 182.0 -6.05043064586 -0.0110671106207
-184 183.0 -6.03821330204 -0.0133701725859
-185 184.0 -6.02368576439 -0.0156868431131
-186 185.0 -6.00683639108 -0.0180131878107
-187 186.0 -5.98765747603 -0.0203452709919
-188 187.0 -5.96614524589 -0.0226791643135
-189 188.0 -5.94229984843 -0.025010955339
-190 189.0 -5.91612533236 -0.0273367560054
-191 190.0 -5.88762961878 -0.0296527109716
-192 191.0 -5.85682446433 -0.0319550058299
-193 192.0 -5.82372541626 -0.0342398751598
-194 193.0 -5.78835175943 -0.0365036104045
-195 194.0 -5.75072645562 -0.0387425675516
-196 195.0 -5.71087607524 -0.0409531746008
-197 196.0 -5.66883072166 -0.0431319387984
-198 197.0 -5.62462394846 -0.0452754536249
-199 198.0 -5.57829266983 -0.0473804055171
-200 199.0 -5.5298770643 -0.0494435803104
-201 200.0 -5.47942047235 -0.0514618693867
-202 201.0 -5.42696928781 -0.0534322755136
-203 202.0 -5.37257284377 -0.055351918363
-204 203.0 -5.316283293 -0.0572180396955
-205 204.0 -5.25815548345 -0.059028008202
-206 205.0 -5.19824682901 -0.0607793239895
-207 206.0 -5.13661717604 -0.0624696227052
-208 207.0 -5.0733286659 -0.0640966792879
-209 208.0 -5.00844559393 -0.0656584113417
-210 209.0 -4.94203426529 -0.0671528821253
-211 210.0 -4.87416284794 -0.0685783031513
-212 211.0 -4.80490122327 -0.0699330363936
-213 212.0 -4.7343208347 -0.0712155960973
-214 213.0 -4.66249453466 -0.0724246501921
-215 214.0 -4.58949643037 -0.0735590213066
-216 215.0 -4.51540172879 -0.0746176873849
-217 216.0 -4.44028658118 -0.0755997819067
-218 217.0 -4.3642279276 -0.0765045937139
-219 218.0 -4.28730334182 -0.0773315664459
-220 219.0 -4.20959087694 -0.0780802975905
-221 220.0 -4.13116891218 -0.0787505371538
-222 221.0 -4.0521160012 -0.0793421859574
-223 222.0 -3.97251072229 -0.0798552935693
-224 223.0 -3.89243153076 -0.0802900558785
-225 224.0 -3.81195661404 -0.0806468123209
-226 225.0 -3.73116374964 -0.0809260427693
-227 226.0 -3.65013016636 -0.0811283640964
-228 227.0 -3.56893240921 -0.0812545264246
-229 228.0 -3.48764620813 -0.0813054090744
-230 229.0 -3.4063463509 -0.0812820162266
-231 230.0 -3.32510656064 -0.0811854723104
-232 231.0 -3.24399937793 -0.081017017134
-233 232.0 -3.16309604794 -0.0807780007742
-234 233.0 -3.08246641287 -0.0804698782381
-235 234.0 -3.00217880976 -0.0800942039176
-236 235.0 -2.92229997393 -0.079652625851
-237 236.0 -2.84289494829 -0.0791468798106
-238 237.0 -2.76402699866 -0.0785787832348
-239 238.0 -2.68575753514 -0.0779502290223
-240 239.0 -2.60814603984 -0.077263179207
-241 240.0 -2.53125000097 -0.0765196585342
-242 241.0 -2.4551248533 -0.0757217479546
-243 242.0 -2.37982392531 -0.0748715780578
-244 243.0 -2.30539839282 -0.073971322463
-245 244.0 -2.23189723927 -0.0730231911866
-246 245.0 -2.15936722267 -0.072029424007
-247 246.0 -2.0878528491 -0.0709922838436
-248 247.0 -2.01739635293 -0.0699140501714
-249 248.0 -1.94803768347 -0.0687970124882
-250 249.0 -1.87981449824 -0.0676434638537
-251 250.0 -1.81276216256 -0.0664556945194
-252 251.0 -1.74691375554 -0.0652359856651
-253 252.0 -1.68230008218 -0.0639866032624
-254 253.0 -1.61894969164 -0.0627097920793
-255 254.0 -1.55688890134 -0.0614077698443
-256 255.0 -1.49614182687 -0.0600827215855
-257 256.0 -1.43673041741 -0.05873679416
-258 257.0 -1.37867449659 -0.0573720909874
-259 258.0 -1.32199180845 -0.0559906670036
-260 259.0 -1.26669806833 -0.0545945238457
-261 260.0 -1.21280701853 -0.0531856052829
-262 261.0 -1.1603304883 -0.0517657929031
-263 262.0 -1.1092784581 -0.0503369020679
-264 263.0 -1.05965912771 -0.0489006781451
-265 264.0 -1.01147898802 -0.0474587930279
-266 265.0 -0.964742896092 -0.0460128419505
-267 266.0 -0.919454153297 -0.0445643406057
-268 267.0 -0.875614586172 -0.0431147225719
-269 268.0 -0.833224629688 -0.0416653370554
-270 269.0 -0.792283412613 -0.0402174469521
-271 270.0 -0.752788844664 -0.038772227232
-272 271.0 -0.714737705101 -0.0373307636499
-273 272.0 -0.67812573245 -0.0358940517831
-274 273.0 -0.642947715028 -0.0344629963972
-275 274.0 -0.609197581934 -0.0330384111393
-276 275.0 -0.576868494182 -0.0316210185584
-277 276.0 -0.545952935658 -0.0302114504483
-278 277.0 -0.51644280357 -0.0288102485125
-279 278.0 -0.488329498068 -0.0274178653447
-280 279.0 -0.461604010741 -0.0260346657211
-281 280.0 -0.436257011655 -0.0246609281969
-282 281.0 -0.412278934657 -0.023296847002
-283 282.0 -0.389660060626 -0.0219425342253
-284 283.0 -0.368390598407 -0.0205980222818
-285 284.0 -0.348460763137 -0.01926326665
-286 285.0 -0.329860851704 -0.0179381488715
-287 286.0 -0.312581315078 -0.0166224797996
-288 287.0 -0.296612827279 -0.015316003087
-289 288.0 -0.281946350734 -0.0140183988977
-290 289.0 -0.268573197826 -0.0127292878319
-291 290.0 -0.256485088408 -0.0114482350481
-292 291.0 -0.245674203109 -0.0101747545698
-293 292.0 -0.236133232246 -0.00890831375923
-294 293.0 -0.227855420178 -0.00764833794542
-295 294.0 -0.220834604976 -0.00639421518813
-296 295.0 -0.215065253253 -0.00514530116277
-297 296.0 -0.210542490065 -0.00390092414876
-298 297.0 -0.207262123775 -0.00266039010467
-299 298.0 -0.205220665805 -0.00142298781263
-300 299.0 -0.204415345223 -0.000187994074493
-301 300.0 -0.204844118104 0.00104532105779
-302 301.0 -0.206505671662 0.00227768903543
-303 302.0 -0.209399423126 0.0035098375675
-304 303.0 -0.213525513386 0.00474248539479
-305 304.0 -0.218884795423 0.00597633710062
-306 305.0 -0.225478817581 0.00721207797616
-307 306.0 -0.233309801737 0.00845036895769
-308 307.0 -0.242380616448 0.00969184165314
-309 308.0 -0.252694745185 0.0109370934746
-310 309.0 -0.264256249747 0.0121866828936
-311 310.0 -0.277069729013 0.0134411248358
-312 311.0 -0.291140273151 0.0147008862297
-313 312.0 -0.306473413467 0.0159663817261
-314 313.0 -0.323075068066 0.0172379696031
-315 314.0 -0.340951483513 0.018515947869
-316 315.0 -0.360109172702 0.0198005505798
-317 316.0 -0.380554849155 0.0210919443819
-318 317.0 -0.402295357987 0.0223902252933
-319 318.0 -0.425337603767 0.0236954157356
-320 319.0 -0.449688475549 0.0250074618263
-321 320.0 -0.475354769327 0.0263262309427
-322 321.0 -0.50234310819 0.0276515095659
-323 322.0 -0.530659860472 0.0289830014145
-324 323.0 -0.560311056174 0.0303203258736
-325 324.0 -0.59130230198 0.0316630167284
-326 325.0 -0.623638695141 0.0330105212056
-327 326.0 -0.657324736579 0.0343621993296
-328 327.0 -0.692364243488 0.0357173235955
-329 328.0 -0.728760261774 0.0370750789637
-330 329.0 -0.766514978659 0.0384345631765
-331 330.0 -0.805629635748 0.0397947873984
-332 331.0 -0.846104442913 0.04115467718
-333 332.0 -0.887938493289 0.042513073745
-334 333.0 -0.93112967973 0.0438687355968
-335 334.0 -0.975674613021 0.0452203404434
-336 335.0 -1.02156854218 0.0465664874361
-337 336.0 -1.06880527714 0.0479056997168
-338 337.0 -1.11737711415 0.0492364272675
-339 338.0 -1.16727476416 0.0505570500574
-340 339.0 -1.2184872845 0.051865881477
-341 340.0 -1.27100201415 0.0531611720525
-342 341.0 -1.32480451282 0.0544411134304
-343 342.0 -1.37987850417 0.055703842622
-344 343.0 -1.43620582346 0.0569474464963
-345 344.0 -1.49376636966 0.0581699665097
-346 345.0 -1.55253806258 0.05936940366
-347 346.0 -1.61249680493 0.0605437236497
-348 347.0 -1.67361644969 0.0616908622471
-349 348.0 -1.73586877296 0.0628087308273
-350 349.0 -1.79922345238 0.0638952220804
-351 350.0 -1.86364805137 0.0649482158688
-352 351.0 -1.92910800931 0.0659655852184
-353 352.0 -1.9955666377 0.066945202426
-354 353.0 -2.06298512258 0.0678849452658
-355 354.0 -2.13132253309 0.0687827032771
-356 355.0 -2.20053583647 0.0696363841147
-357 356.0 -2.27057991931 0.0704439199439
-358 357.0 -2.3414076153 0.0712032738621
-359 358.0 -2.41296973939 0.0719124463259
-360 359.0 -2.48521512832 0.072569481568
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/run.in.min b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/run.in.min
deleted file mode 100644
index 321ba3c095..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/run.in.min
+++ /dev/null
@@ -1,25 +0,0 @@
-# -- Init section --
-
-include system.in.init
-
-# -- Atom definition section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# Optional: Make sure the pairwise energies look reasonable:
-pair_write 1 4 1001 r 0.00000000001 5.05 test_chap-B.dat C-B 0 0
-pair_write 2 4 1001 r 0.00000000001 5.05 test_chap-L.dat C-L 0 0
-pair_write 3 4 1001 r 0.00000000001 5.05 test_chap-N.dat C-N 0 0
-
-
-# -- Run section --
-
-dump            1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
-
-minimize 1.0e-5 1.0e-7 500 2000
-
-write_restart  system_after_min.rst
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/run.in.nvt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/run.in.nvt
deleted file mode 100644
index 7c0855cb8d..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/run.in.nvt
+++ /dev/null
@@ -1,48 +0,0 @@
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-# I you want to be careful, you can minimize the system first.  (Try using 
-# "run.in.min" and uncomment the read_restart command in this file below.)
-# read_restart system_after_min.rst
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-
-timestep        0.025
-dump            1 all custom 50000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
-# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
-
-# Keep the chaperonin fixed.  Only let the protein move.
-
-fix fxlan proteins langevin 0.25 0.25 1.0 48279
-fix fxnve proteins nve
-
-# Notes:
-# The temperature is in reduced units and is set to 0.25
-# which is the folding temperature for the frustrated protein
-# The inverse-damping-rate "damp" (which has units of time) is set to 1.0,
-# as it was in the paper.  (Hopefully folding times should be similar.)
-# (See http://lammps.sandia.gov/doc/fix_langevin.html)
-
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo_modify   norm no  #(report total energy not energy / num_atoms)
-thermo          50000     #(time interval for printing out "thermo" data)
-
-#restart         100000000  restart_nvt
-
-run		1000000000
-
-write_restart  system_after_nvt.rst
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README.TXT b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README.TXT
deleted file mode 100644
index ecb9adad2e..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README.TXT
+++ /dev/null
@@ -1,38 +0,0 @@
-# This directory demonstrates how to run a long simulation of 
-# the "frustrated" coarse-grained protein in the presence of one
-# or more coarse-graine small ("mini") chaperones (R=3, h=0.6) as described in:
-#
-# AI Jewett and J-E Shea, J. Mol. Biol, Vol 363(5), (2006)
-#   and earlier in:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-#
-# Because this process takes a long time (even with the help of the chaperone)
-# I save the data relatively infrequently.
-#
-# Note: In the 2006 paper, only one protein and one chaperone was simulated.
-#       In this example, 8 proteins and 8 chaperones were simulated.
-#
-# Note: In this case, the chaperones appear to catalyze aggregation.
-#       This is due to an artifact in the protein model.  That model 
-#       was not designed to study aggregation.  However the simulation
-#       is suitable for making pretty pictures (to show off moltemplate).
-#
-# -------- REQUIREMENTS: ---------
-# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# 2) It also may require additional features and bug fixes for LAMMPS.
-#   be sure to download and copy the "additional_lammps_code" from 
-#   http://moltemplate.org     (upper-left corner menu)
-# 3) Unpack it
-# 4) copy the .cpp and .h files to the src folding of your lammps installation.
-# 5) Compile LAMMPS.
-
--------------
-Instructions on how to build LAMMPS input files and 
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step2)
-README_run.sh
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_run.sh b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_run.sh
deleted file mode 100755
index 45bd2d451d..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_run.sh
+++ /dev/null
@@ -1,31 +0,0 @@
-# You would probably run lammps this way:
-#
-# lmp_ubuntu -i run.in.nvt
-
-# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer
-# to the input scripts & data files you created earlier when you ran moltemplate
-# system.in.init, system.in.settings, system.data
-
-
-
-
-# -----------------------------------
-
-
-
-LAMMPS_COMMAND="lmp_ubuntu"
-
-# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
-# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary.
-
-# Run lammps using the following 3 commands:
-
-"$LAMMPS_COMMAND" -i run.in.min    # minimize         (OPTIONAL)
-"$LAMMPS_COMMAND" -i run.in.nvt    # production run
-
-# Alternately, if you have MPI installed, try something like this:
-
-#NUMPROCS=4
-#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min    # minimize  (OPTIONAL)
-#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt    # production run
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_setup.sh b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_setup.sh
deleted file mode 100755
index f2462426f1..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_setup.sh
+++ /dev/null
@@ -1,24 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh -overlay-dihdedrals system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-  cp -r table*.dat ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_visualize.txt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/for_visualization/psf_file_created_by_topotools/system.psf
deleted file mode 100644
index b0013ccc62..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/for_visualization/psf_file_created_by_topotools/system.psf
+++ /dev/null
@@ -1,476 +0,0 @@
-PSF
-
-       1 !NTITLE
- REMARKS VMD generated structure x-plor psf file
-
-     224 !NATOM
-       1      1         2    2      0.000000        1.0000           0
-       2      1         1    1      0.000000        1.0000           0
-       3      1         2    2      0.000000        1.0000           0
-       4      1         1    1      0.000000        1.0000           0
-       5      1         2    2      0.000000        1.0000           0
-       6      1         1    1      0.000000        1.0000           0
-       7      1         3    3      0.000000        1.0000           0
-       8      1         3    3      0.000000        1.0000           0
-       9      1         1    1      0.000000        1.0000           0
-      10      1         2    2      0.000000        1.0000           0
-      11      1         1    1      0.000000        1.0000           0
-      12      1         2    2      0.000000        1.0000           0
-      13      1         1    1      0.000000        1.0000           0
-      14      1         2    2      0.000000        1.0000           0
-      15      1         3    3      0.000000        1.0000           0
-      16      1         3    3      0.000000        1.0000           0
-      17      1         3    3      0.000000        1.0000           0
-      18      1         1    1      0.000000        1.0000           0
-      19      1         1    1      0.000000        1.0000           0
-      20      1         2    2      0.000000        1.0000           0
-      21      1         2    2      0.000000        1.0000           0
-      22      1         1    1      0.000000        1.0000           0
-      23      1         1    1      0.000000        1.0000           0
-      24      1         2    2      0.000000        1.0000           0
-      25      1         2    2      0.000000        1.0000           0
-      26      1         1    1      0.000000        1.0000           0
-      27      1         2    2      0.000000        1.0000           0
-      28      2         2    2      0.000000        1.0000           0
-      29      2         1    1      0.000000        1.0000           0
-      30      2         2    2      0.000000        1.0000           0
-      31      2         1    1      0.000000        1.0000           0
-      32      2         2    2      0.000000        1.0000           0
-      33      2         1    1      0.000000        1.0000           0
-      34      2         3    3      0.000000        1.0000           0
-      35      2         3    3      0.000000        1.0000           0
-      36      2         1    1      0.000000        1.0000           0
-      37      2         2    2      0.000000        1.0000           0
-      38      2         1    1      0.000000        1.0000           0
-      39      2         2    2      0.000000        1.0000           0
-      40      2         1    1      0.000000        1.0000           0
-      41      2         2    2      0.000000        1.0000           0
-      42      2         3    3      0.000000        1.0000           0
-      43      2         3    3      0.000000        1.0000           0
-      44      2         3    3      0.000000        1.0000           0
-      45      2         1    1      0.000000        1.0000           0
-      46      2         1    1      0.000000        1.0000           0
-      47      2         2    2      0.000000        1.0000           0
-      48      2         2    2      0.000000        1.0000           0
-      49      2         1    1      0.000000        1.0000           0
-      50      2         1    1      0.000000        1.0000           0
-      51      2         2    2      0.000000        1.0000           0
-      52      2         2    2      0.000000        1.0000           0
-      53      2         1    1      0.000000        1.0000           0
-      54      2         2    2      0.000000        1.0000           0
-      55      3         2    2      0.000000        1.0000           0
-      56      3         1    1      0.000000        1.0000           0
-      57      3         2    2      0.000000        1.0000           0
-      58      3         1    1      0.000000        1.0000           0
-      59      3         2    2      0.000000        1.0000           0
-      60      3         1    1      0.000000        1.0000           0
-      61      3         3    3      0.000000        1.0000           0
-      62      3         3    3      0.000000        1.0000           0
-      63      3         1    1      0.000000        1.0000           0
-      64      3         2    2      0.000000        1.0000           0
-      65      3         1    1      0.000000        1.0000           0
-      66      3         2    2      0.000000        1.0000           0
-      67      3         1    1      0.000000        1.0000           0
-      68      3         2    2      0.000000        1.0000           0
-      69      3         3    3      0.000000        1.0000           0
-      70      3         3    3      0.000000        1.0000           0
-      71      3         3    3      0.000000        1.0000           0
-      72      3         1    1      0.000000        1.0000           0
-      73      3         1    1      0.000000        1.0000           0
-      74      3         2    2      0.000000        1.0000           0
-      75      3         2    2      0.000000        1.0000           0
-      76      3         1    1      0.000000        1.0000           0
-      77      3         1    1      0.000000        1.0000           0
-      78      3         2    2      0.000000        1.0000           0
-      79      3         2    2      0.000000        1.0000           0
-      80      3         1    1      0.000000        1.0000           0
-      81      3         2    2      0.000000        1.0000           0
-      82      4         2    2      0.000000        1.0000           0
-      83      4         1    1      0.000000        1.0000           0
-      84      4         2    2      0.000000        1.0000           0
-      85      4         1    1      0.000000        1.0000           0
-      86      4         2    2      0.000000        1.0000           0
-      87      4         1    1      0.000000        1.0000           0
-      88      4         3    3      0.000000        1.0000           0
-      89      4         3    3      0.000000        1.0000           0
-      90      4         1    1      0.000000        1.0000           0
-      91      4         2    2      0.000000        1.0000           0
-      92      4         1    1      0.000000        1.0000           0
-      93      4         2    2      0.000000        1.0000           0
-      94      4         1    1      0.000000        1.0000           0
-      95      4         2    2      0.000000        1.0000           0
-      96      4         3    3      0.000000        1.0000           0
-      97      4         3    3      0.000000        1.0000           0
-      98      4         3    3      0.000000        1.0000           0
-      99      4         1    1      0.000000        1.0000           0
-     100      4         1    1      0.000000        1.0000           0
-     101      4         2    2      0.000000        1.0000           0
-     102      4         2    2      0.000000        1.0000           0
-     103      4         1    1      0.000000        1.0000           0
-     104      4         1    1      0.000000        1.0000           0
-     105      4         2    2      0.000000        1.0000           0
-     106      4         2    2      0.000000        1.0000           0
-     107      4         1    1      0.000000        1.0000           0
-     108      4         2    2      0.000000        1.0000           0
-     109      5         2    2      0.000000        1.0000           0
-     110      5         1    1      0.000000        1.0000           0
-     111      5         2    2      0.000000        1.0000           0
-     112      5         1    1      0.000000        1.0000           0
-     113      5         2    2      0.000000        1.0000           0
-     114      5         1    1      0.000000        1.0000           0
-     115      5         3    3      0.000000        1.0000           0
-     116      5         3    3      0.000000        1.0000           0
-     117      5         1    1      0.000000        1.0000           0
-     118      5         2    2      0.000000        1.0000           0
-     119      5         1    1      0.000000        1.0000           0
-     120      5         2    2      0.000000        1.0000           0
-     121      5         1    1      0.000000        1.0000           0
-     122      5         2    2      0.000000        1.0000           0
-     123      5         3    3      0.000000        1.0000           0
-     124      5         3    3      0.000000        1.0000           0
-     125      5         3    3      0.000000        1.0000           0
-     126      5         1    1      0.000000        1.0000           0
-     127      5         1    1      0.000000        1.0000           0
-     128      5         2    2      0.000000        1.0000           0
-     129      5         2    2      0.000000        1.0000           0
-     130      5         1    1      0.000000        1.0000           0
-     131      5         1    1      0.000000        1.0000           0
-     132      5         2    2      0.000000        1.0000           0
-     133      5         2    2      0.000000        1.0000           0
-     134      5         1    1      0.000000        1.0000           0
-     135      5         2    2      0.000000        1.0000           0
-     136      6         2    2      0.000000        1.0000           0
-     137      6         1    1      0.000000        1.0000           0
-     138      6         2    2      0.000000        1.0000           0
-     139      6         1    1      0.000000        1.0000           0
-     140      6         2    2      0.000000        1.0000           0
-     141      6         1    1      0.000000        1.0000           0
-     142      6         3    3      0.000000        1.0000           0
-     143      6         3    3      0.000000        1.0000           0
-     144      6         1    1      0.000000        1.0000           0
-     145      6         2    2      0.000000        1.0000           0
-     146      6         1    1      0.000000        1.0000           0
-     147      6         2    2      0.000000        1.0000           0
-     148      6         1    1      0.000000        1.0000           0
-     149      6         2    2      0.000000        1.0000           0
-     150      6         3    3      0.000000        1.0000           0
-     151      6         3    3      0.000000        1.0000           0
-     152      6         3    3      0.000000        1.0000           0
-     153      6         1    1      0.000000        1.0000           0
-     154      6         1    1      0.000000        1.0000           0
-     155      6         2    2      0.000000        1.0000           0
-     156      6         2    2      0.000000        1.0000           0
-     157      6         1    1      0.000000        1.0000           0
-     158      6         1    1      0.000000        1.0000           0
-     159      6         2    2      0.000000        1.0000           0
-     160      6         2    2      0.000000        1.0000           0
-     161      6         1    1      0.000000        1.0000           0
-     162      6         2    2      0.000000        1.0000           0
-     163      7         2    2      0.000000        1.0000           0
-     164      7         1    1      0.000000        1.0000           0
-     165      7         2    2      0.000000        1.0000           0
-     166      7         1    1      0.000000        1.0000           0
-     167      7         2    2      0.000000        1.0000           0
-     168      7         1    1      0.000000        1.0000           0
-     169      7         3    3      0.000000        1.0000           0
-     170      7         3    3      0.000000        1.0000           0
-     171      7         1    1      0.000000        1.0000           0
-     172      7         2    2      0.000000        1.0000           0
-     173      7         1    1      0.000000        1.0000           0
-     174      7         2    2      0.000000        1.0000           0
-     175      7         1    1      0.000000        1.0000           0
-     176      7         2    2      0.000000        1.0000           0
-     177      7         3    3      0.000000        1.0000           0
-     178      7         3    3      0.000000        1.0000           0
-     179      7         3    3      0.000000        1.0000           0
-     180      7         1    1      0.000000        1.0000           0
-     181      7         1    1      0.000000        1.0000           0
-     182      7         2    2      0.000000        1.0000           0
-     183      7         2    2      0.000000        1.0000           0
-     184      7         1    1      0.000000        1.0000           0
-     185      7         1    1      0.000000        1.0000           0
-     186      7         2    2      0.000000        1.0000           0
-     187      7         2    2      0.000000        1.0000           0
-     188      7         1    1      0.000000        1.0000           0
-     189      7         2    2      0.000000        1.0000           0
-     190      8         2    2      0.000000        1.0000           0
-     191      8         1    1      0.000000        1.0000           0
-     192      8         2    2      0.000000        1.0000           0
-     193      8         1    1      0.000000        1.0000           0
-     194      8         2    2      0.000000        1.0000           0
-     195      8         1    1      0.000000        1.0000           0
-     196      8         3    3      0.000000        1.0000           0
-     197      8         3    3      0.000000        1.0000           0
-     198      8         1    1      0.000000        1.0000           0
-     199      8         2    2      0.000000        1.0000           0
-     200      8         1    1      0.000000        1.0000           0
-     201      8         2    2      0.000000        1.0000           0
-     202      8         1    1      0.000000        1.0000           0
-     203      8         2    2      0.000000        1.0000           0
-     204      8         3    3      0.000000        1.0000           0
-     205      8         3    3      0.000000        1.0000           0
-     206      8         3    3      0.000000        1.0000           0
-     207      8         1    1      0.000000        1.0000           0
-     208      8         1    1      0.000000        1.0000           0
-     209      8         2    2      0.000000        1.0000           0
-     210      8         2    2      0.000000        1.0000           0
-     211      8         1    1      0.000000        1.0000           0
-     212      8         1    1      0.000000        1.0000           0
-     213      8         2    2      0.000000        1.0000           0
-     214      8         2    2      0.000000        1.0000           0
-     215      8         1    1      0.000000        1.0000           0
-     216      8         2    2      0.000000        1.0000           0
-     217      9         4    4      0.000000      100.0000           0
-     218      10        4    4      0.000000      100.0000           0
-     219      11        4    4      0.000000      100.0000           0
-     220      12        4    4      0.000000      100.0000           0
-     221      13        4    4      0.000000      100.0000           0
-     222      14        4    4      0.000000      100.0000           0
-     223      15        4    4      0.000000      100.0000           0
-     224      16        4    4      0.000000      100.0000           0
-
-     208 !NBOND: bonds
-       1       2       2       3       3       4       4       5
-       5       6       6       7       7       8       8       9
-       9      10      10      11      11      12      12      13
-      13      14      14      15      15      16      16      17
-      17      18      18      19      19      20      20      21
-      21      22      22      23      23      24      24      25
-      25      26      26      27      28      29      29      30
-      30      31      31      32      32      33      33      34
-      34      35      35      36      36      37      37      38
-      38      39      39      40      40      41      41      42
-      42      43      43      44      44      45      45      46
-      46      47      47      48      48      49      49      50
-      50      51      51      52      52      53      53      54
-      55      56      56      57      57      58      58      59
-      59      60      60      61      61      62      62      63
-      63      64      64      65      65      66      66      67
-      67      68      68      69      69      70      70      71
-      71      72      72      73      73      74      74      75
-      75      76      76      77      77      78      78      79
-      79      80      80      81      82      83      83      84
-      84      85      85      86      86      87      87      88
-      88      89      89      90      90      91      91      92
-      92      93      93      94      94      95      95      96
-      96      97      97      98      98      99      99     100
-     100     101     101     102     102     103     103     104
-     104     105     105     106     106     107     107     108
-     109     110     110     111     111     112     112     113
-     113     114     114     115     115     116     116     117
-     117     118     118     119     119     120     120     121
-     121     122     122     123     123     124     124     125
-     125     126     126     127     127     128     128     129
-     129     130     130     131     131     132     132     133
-     133     134     134     135     136     137     137     138
-     138     139     139     140     140     141     141     142
-     142     143     143     144     144     145     145     146
-     146     147     147     148     148     149     149     150
-     150     151     151     152     152     153     153     154
-     154     155     155     156     156     157     157     158
-     158     159     159     160     160     161     161     162
-     163     164     164     165     165     166     166     167
-     167     168     168     169     169     170     170     171
-     171     172     172     173     173     174     174     175
-     175     176     176     177     177     178     178     179
-     179     180     180     181     181     182     182     183
-     183     184     184     185     185     186     186     187
-     187     188     188     189     190     191     191     192
-     192     193     193     194     194     195     195     196
-     196     197     197     198     198     199     199     200
-     200     201     201     202     202     203     203     204
-     204     205     205     206     206     207     207     208
-     208     209     209     210     210     211     211     212
-     212     213     213     214     214     215     215     216
-
-     200 !NTHETA: angles
-      13      14      15      40      41      42      67      68      69
-      94      95      96     121     122     123     148     149     150
-     175     176     177     202     203     204       7       8       9
-       6       7       8      16      17      18      34      35      36
-      33      34      35      43      44      45      61      62      63
-      60      61      62      70      71      72      88      89      90
-      87      88      89      97      98      99     115     116     117
-     114     115     116     124     125     126     142     143     144
-     141     142     143     151     152     153     169     170     171
-     168     169     170     178     179     180     196     197     198
-     195     196     197     205     206     207      15      16      17
-      42      43      44      69      70      71      96      97      98
-     123     124     125     150     151     152     177     178     179
-     204     205     206       2       3       4       4       5       6
-       9      10      11      11      12      13      29      30      31
-      31      32      33      36      37      38      38      39      40
-      56      57      58      58      59      60      63      64      65
-      65      66      67      83      84      85      85      86      87
-      90      91      92      92      93      94     110     111     112
-     112     113     114     117     118     119     119     120     121
-     137     138     139     139     140     141     144     145     146
-     146     147     148     164     165     166     166     167     168
-     171     172     173     173     174     175     191     192     193
-     193     194     195     198     199     200     200     201     202
-      14      15      16      41      42      43      68      69      70
-      95      96      97     122     123     124     149     150     151
-     176     177     178     203     204     205       1       2       3
-       3       4       5      10      11      12      12      13      14
-      25      26      27      28      29      30      30      31      32
-      37      38      39      39      40      41      52      53      54
-      55      56      57      57      58      59      64      65      66
-      66      67      68      79      80      81      82      83      84
-      84      85      86      91      92      93      93      94      95
-     106     107     108     109     110     111     111     112     113
-     118     119     120     120     121     122     133     134     135
-     136     137     138     138     139     140     145     146     147
-     147     148     149     160     161     162     163     164     165
-     165     166     167     172     173     174     174     175     176
-     187     188     189     190     191     192     192     193     194
-     199     200     201     201     202     203     214     215     216
-       5       6       7       8       9      10      32      33      34
-      35      36      37      59      60      61      62      63      64
-      86      87      88      89      90      91     113     114     115
-     116     117     118     140     141     142     143     144     145
-     167     168     169     170     171     172     194     195     196
-     197     198     199      17      18      19      44      45      46
-      71      72      73      98      99     100     125     126     127
-     152     153     154     179     180     181     206     207     208
-      18      19      20      22      23      24      21      22      23
-      45      46      47      49      50      51      48      49      50
-      72      73      74      76      77      78      75      76      77
-      99     100     101     103     104     105     102     103     104
-     126     127     128     130     131     132     129     130     131
-     153     154     155     157     158     159     156     157     158
-     180     181     182     184     185     186     183     184     185
-     207     208     209     211     212     213     210     211     212
-      19      20      21      20      21      22      23      24      25
-      24      25      26      46      47      48      47      48      49
-      50      51      52      51      52      53      73      74      75
-      74      75      76      77      78      79      78      79      80
-     100     101     102     101     102     103     104     105     106
-     105     106     107     127     128     129     128     129     130
-     131     132     133     132     133     134     154     155     156
-     155     156     157     158     159     160     159     160     161
-     181     182     183     182     183     184     185     186     187
-     186     187     188     208     209     210     209     210     211
-     212     213     214     213     214     215
-
-     152 !NPHI: dihedrals
-       1       2       3       4       2       3       4       5
-       3       4       5       6       4       5       6       7
-       8       9      10      11       9      10      11      12
-      10      11      12      13      11      12      13      14
-      12      13      14      15      15      16      17      18
-      16      17      18      19      17      18      19      20
-      18      19      20      21      19      20      21      22
-      20      21      22      23      21      22      23      24
-      22      23      24      25      23      24      25      26
-      24      25      26      27      28      29      30      31
-      29      30      31      32      30      31      32      33
-      31      32      33      34      35      36      37      38
-      36      37      38      39      37      38      39      40
-      38      39      40      41      39      40      41      42
-      42      43      44      45      43      44      45      46
-      44      45      46      47      45      46      47      48
-      46      47      48      49      47      48      49      50
-      48      49      50      51      49      50      51      52
-      50      51      52      53      51      52      53      54
-      55      56      57      58      56      57      58      59
-      57      58      59      60      58      59      60      61
-      62      63      64      65      63      64      65      66
-      64      65      66      67      65      66      67      68
-      66      67      68      69      69      70      71      72
-      70      71      72      73      71      72      73      74
-      72      73      74      75      73      74      75      76
-      74      75      76      77      75      76      77      78
-      76      77      78      79      77      78      79      80
-      78      79      80      81      82      83      84      85
-      83      84      85      86      84      85      86      87
-      85      86      87      88      89      90      91      92
-      90      91      92      93      91      92      93      94
-      92      93      94      95      93      94      95      96
-      96      97      98      99      97      98      99     100
-      98      99     100     101      99     100     101     102
-     100     101     102     103     101     102     103     104
-     102     103     104     105     103     104     105     106
-     104     105     106     107     105     106     107     108
-     109     110     111     112     110     111     112     113
-     111     112     113     114     112     113     114     115
-     116     117     118     119     117     118     119     120
-     118     119     120     121     119     120     121     122
-     120     121     122     123     123     124     125     126
-     124     125     126     127     125     126     127     128
-     126     127     128     129     127     128     129     130
-     128     129     130     131     129     130     131     132
-     130     131     132     133     131     132     133     134
-     132     133     134     135     136     137     138     139
-     137     138     139     140     138     139     140     141
-     139     140     141     142     143     144     145     146
-     144     145     146     147     145     146     147     148
-     146     147     148     149     147     148     149     150
-     150     151     152     153     151     152     153     154
-     152     153     154     155     153     154     155     156
-     154     155     156     157     155     156     157     158
-     156     157     158     159     157     158     159     160
-     158     159     160     161     159     160     161     162
-     163     164     165     166     164     165     166     167
-     165     166     167     168     166     167     168     169
-     170     171     172     173     171     172     173     174
-     172     173     174     175     173     174     175     176
-     174     175     176     177     177     178     179     180
-     178     179     180     181     179     180     181     182
-     180     181     182     183     181     182     183     184
-     182     183     184     185     183     184     185     186
-     184     185     186     187     185     186     187     188
-     186     187     188     189     190     191     192     193
-     191     192     193     194     192     193     194     195
-     193     194     195     196     197     198     199     200
-     198     199     200     201     199     200     201     202
-     200     201     202     203     201     202     203     204
-     204     205     206     207     205     206     207     208
-     206     207     208     209     207     208     209     210
-     208     209     210     211     209     210     211     212
-     210     211     212     213     211     212     213     214
-     212     213     214     215     213     214     215     216
-
-       0 !NIMPHI: impropers
-
-
-       0 !NDON: donors
-
-
-       0 !NACC: acceptors
-
-
-       0 !NNB
-
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-
-
-       1       0 !NGRP
-       0       0       0
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/protein2x2x2+minichaperones2x2x2_t=0tau_LR.jpg b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/protein2x2x2+minichaperones2x2x2_t=0tau_LR.jpg
deleted file mode 100644
index c62a881b2a63a86d0c0ccd58dbfd47f523c57fdf..0000000000000000000000000000000000000000
GIT binary patch
literal 0
HcmV?d00001

literal 31162
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zqC+2Cf<uy$Q;M4=En2+k;YW21Q;Q{AQ%lO4TUsYiS-N@4|04`CjEoG7tc*z3Gq5l*
zv$C->a{NES5Fp6F#K^?N!okJH&dSOOav~!WvmgsAn~<U*yOCpHVqxP(VI^aeqKOMP
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diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated.lt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated.lt
deleted file mode 100644
index e43026ba9f..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated.lt
+++ /dev/null
@@ -1,216 +0,0 @@
-# This file defines the "frustrated" coarse-grained protein model used in:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# (http://www.pnas.org/content/101/36/13192)
-
-
-1beadFrustrated {
-
-  # There are 3 atom types (referred to above as B, L, and N)
-  # Define their masses:
-
-  write_once("Data Masses") {
-    @atom:B   1.0
-    @atom:L   1.0
-    @atom:N   1.0
-  }
-
-  #  AtomID  MoleculeID  AtomType  Charge  X        Y         Z
-
-  write('Data Atoms') {
-    $atom:a1  $mol  @atom:L  0.0   -0.92636654 -1.8409904 -2.1482679
-    $atom:a2  $mol  @atom:B  0.0   -0.57313354 -1.0670787 -1.6182341
-    $atom:a3  $mol  @atom:L  0.0   -0.85707399 -1.2358703 -0.69350966
-    $atom:a4  $mol  @atom:B  0.0   -0.44231274 -0.4584993 -0.23418709
-    $atom:a5  $mol  @atom:L  0.0   -0.75081182 -0.62868078 0.69786737
-    $atom:a6  $mol  @atom:B  0.0   -0.36201977 0.11619615 1.2249098
-    $atom:a7  $mol  @atom:N  0.0   -0.63708237 -0.15973084 2.1723919
-    $atom:a8  $mol  @atom:N  0.0   0.20516047 0.10417157 2.624901
-    $atom:a9  $mol  @atom:B  0.0   0.57223743 0.44728103 1.7695617
-    $atom:a10 $mol  @atom:L  0.0   0.77646279 -0.40630393 1.3168043
-    $atom:a11 $mol  @atom:B  0.0   0.45475664 -0.2077937 0.40045721
-    $atom:a12 $mol  @atom:L  0.0   0.72712495 -1.0397637 -0.087614951
-    $atom:a13 $mol  @atom:B  0.0   0.36971183 -0.85840501 -0.9933019
-    $atom:a14 $mol  @atom:L  0.0   0.74784336 -1.5700415 -1.5859217
-    $atom:a15 $mol  @atom:N  0.0   0.43423905 -1.2758917 -2.4853429
-    $atom:a16 $mol  @atom:N  0.0   0.70583191 -0.30726921 -2.4987711
-    $atom:a17 $mol  @atom:N  0.0   -0.091688915 0.23323014 -2.2051358
-    $atom:a18 $mol  @atom:B  0.0   -0.34243283 -0.035822049 -1.2644719
-    $atom:a19 $mol  @atom:B  0.0   0.41961247 0.18475451 -0.65971014
-    $atom:a20 $mol  @atom:L  0.0   0.51968465 1.1546791 -0.77877053
-    $atom:a21 $mol  @atom:L  0.0   -0.40827985 1.2765273 -0.52550748
-    $atom:a22 $mol  @atom:B  0.0   -0.368141 0.58090904 0.19152224
-    $atom:a23 $mol  @atom:B  0.0   0.40327249 0.86101769 0.7336255
-    $atom:a24 $mol  @atom:L  0.0   0.22707289 1.8326235 0.89673346
-    $atom:a25 $mol  @atom:L  0.0   -0.66500182 1.7285809 1.2783166
-    $atom:a26 $mol  @atom:B  0.0   -0.39205603 1.0475436 1.9328097
-    $atom:a27 $mol  @atom:L  0.0   0.25339027 1.5246265 2.5388463
-  }
-
-  # bond-ID   bond-Type      atom-ID  atom-ID
-
-  write('Data Bonds') {
-    $bond:b1 @bond:backbone  $atom:a1 $atom:a2
-    $bond:b2 @bond:backbone  $atom:a2 $atom:a3
-    $bond:b3 @bond:backbone  $atom:a3 $atom:a4
-    $bond:b4 @bond:backbone  $atom:a4 $atom:a5
-    $bond:b5 @bond:backbone  $atom:a5 $atom:a6
-    $bond:b6 @bond:backbone  $atom:a6 $atom:a7
-    $bond:b7 @bond:backbone  $atom:a7 $atom:a8
-    $bond:b8 @bond:backbone  $atom:a8 $atom:a9
-    $bond:b9 @bond:backbone  $atom:a9 $atom:a10
-    $bond:b10 @bond:backbone  $atom:a10 $atom:a11
-    $bond:b11 @bond:backbone  $atom:a11 $atom:a12
-    $bond:b12 @bond:backbone  $atom:a12 $atom:a13
-    $bond:b13 @bond:backbone  $atom:a13 $atom:a14
-    $bond:b14 @bond:backbone  $atom:a14 $atom:a15
-    $bond:b15 @bond:backbone  $atom:a15 $atom:a16
-    $bond:b16 @bond:backbone  $atom:a16 $atom:a17
-    $bond:b17 @bond:backbone  $atom:a17 $atom:a18
-    $bond:b18 @bond:backbone  $atom:a18 $atom:a19
-    $bond:b19 @bond:backbone  $atom:a19 $atom:a20
-    $bond:b20 @bond:backbone  $atom:a20 $atom:a21
-    $bond:b21 @bond:backbone  $atom:a21 $atom:a22
-    $bond:b22 @bond:backbone  $atom:a22 $atom:a23
-    $bond:b23 @bond:backbone  $atom:a23 $atom:a24
-    $bond:b24 @bond:backbone  $atom:a24 $atom:a25
-    $bond:b25 @bond:backbone  $atom:a25 $atom:a26
-    $bond:b26 @bond:backbone  $atom:a26 $atom:a27
-  }
-
-  # (3-body) Angles are specified below
-
-  # (4-body) Dihedrals must be defined explicitly for every quartet of atoms.
-  #          (These interactions are not determined by atom type.)
-
-  # dihedral-ID   dihedral-Type    atom-ID  atom-ID  atom-ID  atom-ID
-
-  write('Data Dihedrals') {
-
-    $dihedral:d1  @dihedral:beta  $atom:a1 $atom:a2 $atom:a3 $atom:a4
-    $dihedral:d2  @dihedral:beta  $atom:a2 $atom:a3 $atom:a4 $atom:a5
-    $dihedral:d3  @dihedral:beta  $atom:a3 $atom:a4 $atom:a5 $atom:a6
-    $dihedral:d4  @dihedral:beta  $atom:a4 $atom:a5 $atom:a6 $atom:a7
-
-    #    Dihedral angle forces in the turn regions were switched off
-    #    (in this model) so just I comment them out (and \ the variable names).
-    # \$dihedral:d5  \@dihedral:turn  $atom:a5 $atom:a6 $atom:a7 $atom:a8
-    # \$dihedral:d6  \@dihedral:turn  $atom:a6 $atom:a7 $atom:a8 $atom:a9
-    # \$dihedral:d7  \@dihedral:turn  $atom:a7 $atom:a8 $atom:a9 $atom:a10
-
-    $dihedral:d8  @dihedral:beta  $atom:a8 $atom:a9 $atom:a10 $atom:a11
-    $dihedral:d9  @dihedral:beta  $atom:a9 $atom:a10 $atom:a11 $atom:a12
-    $dihedral:d10  @dihedral:beta  $atom:a10 $atom:a11 $atom:a12 $atom:a13
-    $dihedral:d11  @dihedral:beta  $atom:a11 $atom:a12 $atom:a13 $atom:a14
-    $dihedral:d12  @dihedral:beta  $atom:a12 $atom:a13 $atom:a14 $atom:a15
-
-    #    Dihedral angle forces in the turn regions were switched off
-    #    (in this model) so just I comment them out (and \ the variable names).
-    # \$dihedral:d13  \@dihedral:turn  $atom:a13 $atom:a14 $atom:a15 $atom:a16
-    # \$dihedral:d14  \@dihedral:turn  $atom:a14 $atom:a15 $atom:a16 $atom:a17
-
-    $dihedral:d15  @dihedral:alpha  $atom:a15 $atom:a16 $atom:a17 $atom:a18
-    $dihedral:d16  @dihedral:alpha  $atom:a16 $atom:a17 $atom:a18 $atom:a19
-    $dihedral:d17  @dihedral:alpha  $atom:a17 $atom:a18 $atom:a19 $atom:a20
-    $dihedral:d18  @dihedral:alpha  $atom:a18 $atom:a19 $atom:a20 $atom:a21
-    $dihedral:d19  @dihedral:alpha  $atom:a19 $atom:a20 $atom:a21 $atom:a22
-    $dihedral:d20  @dihedral:alpha  $atom:a20 $atom:a21 $atom:a22 $atom:a23
-    $dihedral:d21  @dihedral:alpha  $atom:a21 $atom:a22 $atom:a23 $atom:a24
-    $dihedral:d22  @dihedral:alpha  $atom:a22 $atom:a23 $atom:a24 $atom:a25
-    $dihedral:d23  @dihedral:alpha  $atom:a23 $atom:a24 $atom:a25 $atom:a26
-    $dihedral:d24  @dihedral:alpha  $atom:a24 $atom:a25 $atom:a26 $atom:a27
-  }
-
-  # All consecutively bonded triplets of atoms same 3-body bond-angle 
-  # interaction parameters.  Of coarse, we could specify them all explicitly
-  # (as we did for the dihedrals above), but I wanted to show how to specify
-  # angles by atom type instead.  (You can do this for dihedrals & impropers
-  # also.)
-
-  #     angle-Type     atom-Type  atom-Type  atom-Type   bond-Type bond-Type
-
-  write_once('Data Angles By Type') {
-    @angle:backbone @atom:* @atom:* @atom:*  @bond:* @bond:*
-  }
-
-  # (The "*" is a wildcard character.  I use "*" to denote any atom-type or
-  #  bond-type which is defined within the current namespace: 1beadFrustrated)
-
-
-  # 2-body (non-bonded) interactions:
-  #
-  #   Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6)
-  #
-  #              i       j           pairstylename             eps      sig K L
-  #
-  write_once("In Settings") {
-    pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0          1.0 1 -1
-    pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0
-    pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0
-    pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1
-    pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25         1.0 1 0
-    pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0
-  }
-
-
-  # 2-body (bonded) interactions:
-  #
-  #   Ubond(r) = (k/2)*(r-0)^2
-  #
-  #   The corresponding command is:
-  #
-  #                  bond-Type   bondstylename     k    r0
-
-  write_once("In Settings") {
-    bond_coeff     @bond:backbone   harmonic    100.0  1.0
-  }
-
-  # 3-body interactions in this example are listed by atomType and bondType
-  # The atomIDs involved are determined automatically.  The forumula used is:
-  #
-  # Uangle(theta) = (k/2)*(theta-theta0)^2   
-  #     (k in kcal/mol/rad^2, theta0 in degrees)
-  #
-  #                 angle-Type   anglestylename    k         theta0
-
-  write_once("In Settings") {
-    angle_coeff    @angle:backbone  harmonic   13.3333333333  105.0
-  }
-
-
-  # We use tabular dihedral potentials to implement the dihedral forces.
-  # (Actually there is a way to use Fourier series, using multiple charmm 
-  #  style dihedral interactions, but it's slower and messier.)
-
-  write_once("In Settings") {
-    #                              style           file                 keyword
-    dihedral_coeff @dihedral:alpha table  table_dihedral_frustrated.dat FRUSTRATED_ALPHA
-    dihedral_coeff @dihedral:beta  table  table_dihedral_frustrated.dat FRUSTRATED_BETA
-    # No need to specify dihedral interactions in the turn regions. (none exist)
-  }
-
-  write_once("In Settings") {
-    # Optional: define the atoms in the "proteins" group
-    group proteins type @atom:B
-    group proteins type @atom:L
-    group proteins type @atom:N
-  }
-
-  # LAMMPS has many available force field styles (and atom styles). 
-  # Here, we pick the ones which work well for this molecular model:
-
-  write_once("In Init") {
-    # --- Default options for the "1BeadFrustrated" protein model ---
-    # ---            (These can be overridden later.)             ---
-    units           lj
-    atom_style      full
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid table spline 360
-    pair_style      hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
-  }
-
-} # 1beadFrustrated
-
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated_variants.lt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated_variants.lt
deleted file mode 100644
index 54e2de4376..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated_variants.lt
+++ /dev/null
@@ -1,85 +0,0 @@
-import "1beadFrustrated.lt"
-
-
-# Alternate starting conformation (same molecule):
-
-
-1beadMisfolded inherits 1beadFrustrated {
-
-  # This molecule "inherits" all of its features from "1beadFrustrated".
-  # Here we override the atomic positions with new coordinates:
-
-  #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
-
-  write("Data Atoms") {
-    $atom:a1   $mol   @atom:L    0.0   -0.69801399 -0.22114168 -1.9464876
-    $atom:a2   $mol   @atom:B    0.0   -0.40921658 -0.027063664 -1.0033251
-    $atom:a3   $mol   @atom:L    0.0   0.10259348 0.80836418 -1.0737085
-    $atom:a4   $mol   @atom:B    0.0   0.25857916 1.0054984 -0.11621451
-    $atom:a5   $mol   @atom:L    0.0   0.8258629 1.8325549 -0.18529135
-    $atom:a6   $mol   @atom:B    0.0   0.91366257 2.1950317 0.74175977
-    $atom:a7   $mol   @atom:N    0.0   1.4399539 1.554238 1.2994409
-    $atom:a8   $mol   @atom:N    0.0   0.73372573 1.0161012 1.7397275
-    $atom:a9   $mol   @atom:B    0.0   0.26608782 0.65302497 0.94353938
-    $atom:a10  $mol   @atom:L    0.0   0.97442305 0.13574211 0.50586398
-    $atom:a11  $mol   @atom:B    0.0   0.35889617 -0.18247555 -0.1764186
-    $atom:a12  $mol   @atom:L    0.0   0.87151735 -0.77260824 -0.75240916
-    $atom:a13  $mol   @atom:B    0.0   0.047726486 -1.0530682 -1.1902704
-    $atom:a14  $mol   @atom:L    0.0   0.34530697 -1.7476773 -1.8393331
-    $atom:a15  $mol   @atom:N    0.0   0.65865186 -2.45948 -1.2167056
-    $atom:a16  $mol   @atom:N    0.0   -0.16534524 -2.6219442 -0.67112167
-    $atom:a17  $mol   @atom:N    0.0   -0.010590421 -2.2445242 0.24748633
-    $atom:a18  $mol   @atom:B    0.0   0.18135771 -1.2564919 0.1767523
-    $atom:a19  $mol   @atom:B    0.0   -0.57472665 -0.82852797 -0.27027791
-    $atom:a20  $mol   @atom:L    0.0   -1.3967448 -1.0516787 0.24247346
-    $atom:a21  $mol   @atom:L    0.0   -1.003428 -0.85642681 1.1107555
-    $atom:a22  $mol   @atom:B    0.0   -0.25156735 -0.3182346 0.74262946
-    $atom:a23  $mol   @atom:B    0.0   -0.61751956 0.30115562 0.070426493
-    $atom:a24  $mol   @atom:L    0.0   -1.3347934 0.83310182 0.52625934
-    $atom:a25  $mol   @atom:L    0.0   -0.83315257 1.270904 1.2564086
-    $atom:a26  $mol   @atom:B    0.0   -0.10469759 1.6988523 0.72597181
-    $atom:a27  $mol   @atom:L    0.0   -0.57854905 2.3367737 0.11206868
-  }
-
-} # 1beadMisfolded
-
-
-1beadUnfolded inherits 1beadFrustrated {
-
-  # This molecule "inherits" all of its features from "1beadFrustrated"
-  # Here we override the atomic positions with new coordinates:
-
-  #  AtomID MoleculeID AtomType Charge   X        Y         Z
-
-  write('Data Atoms') {
-    $atom:a1   $mol   @atom:L    0.0    -2.4      1.7      -0.0
-    $atom:a2   $mol   @atom:B    0.0    -1.8      1.7       0.8
-    $atom:a3   $mol   @atom:L    0.0    -1.2      2.5       0.8
-    $atom:a4   $mol   @atom:B    0.0    -0.6      2.5      -0.0
-    $atom:a5   $mol   @atom:L    0.0     0.0      1.7      -0.0
-    $atom:a6   $mol   @atom:B    0.0     0.6      1.7       0.8
-    $atom:a7   $mol   @atom:N    0.0     1.2      2.5       0.8
-    $atom:a8   $mol   @atom:N    0.0     1.8      2.5      -0.0
-    $atom:a9   $mol   @atom:B    0.0     2.4      1.7      -0.0
-    $atom:a10  $mol   @atom:L    0.0     3.0      1.7      -0.8
-    $atom:a11  $mol   @atom:B    0.0     3.0      0.7      -0.8
-    $atom:a12  $mol   @atom:L    0.0     3.0      0.1      -0.0
-    $atom:a13  $mol   @atom:B    0.0     3.8     -0.5      -0.0
-    $atom:a14  $mol   @atom:L    0.0     3.8     -1.1      -0.8
-    $atom:a15  $mol   @atom:N    0.0     3.0     -1.7      -0.8
-    $atom:a16  $mol   @atom:N    0.0     3.0     -1.7       0.2
-    $atom:a17  $mol   @atom:N    0.0     2.4     -2.5       0.2
-    $atom:a18  $mol   @atom:B    0.0     1.8     -2.5      -0.6
-    $atom:a19  $mol   @atom:B    0.0     1.2     -1.7      -0.6
-    $atom:a20  $mol   @atom:L    0.0     0.6     -1.7       0.2
-    $atom:a21  $mol   @atom:L    0.0    -0.0     -2.5       0.2
-    $atom:a22  $mol   @atom:B    0.0    -0.6     -2.5      -0.6
-    $atom:a23  $mol   @atom:B    0.0    -1.2     -1.7      -0.6
-    $atom:a24  $mol   @atom:L    0.0    -1.8     -1.7       0.2
-    $atom:a25  $mol   @atom:L    0.0    -2.4     -2.5       0.2
-    $atom:a26  $mol   @atom:B    0.0    -3.0     -2.5      -0.6
-    $atom:a27  $mol   @atom:L    0.0    -3.6     -1.7      -0.6
-  }
-
-} # 1beadUnfolded
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_chaperone_table.py b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_chaperone_table.py
deleted file mode 100755
index 9b86809cc3..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_chaperone_table.py
+++ /dev/null
@@ -1,87 +0,0 @@
-#!/usr/bin/env python
-
-# Calculate a table of pairwise energies and forces between atoms in the 
-# protein and a chaperone provided in the supplemental materials section of:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# This is stored in a tabulated force field with a singularity at a distance R.
-#
-# To calculate the table for interaction between 
-# ...the chaperone and a hydrophobic bead (2004 PNAS paper), use this table:
-#   ./calc_chaperone_table.py 1.0 1.0 6.0 0.475 0.0 5.9 1181
-# ...the chaperone and a hydrophilic bead (2004 PNAS paper), use this table:
-#   ./calc_chaperone_table.py 1.0 1.0 6.0 0.0   0.0 5.9 1181
-# ...the chaperone and a hydrophobic bead (2006 JMB paper), use this table:
-#   ./calc_chaperone_table.py 1.0 1.0 3.0 0.60  3.1 8.0 981 True
-# ...the chaperone and a hydrophilic bead (2006 JMB paper), use this table:
-#   ./calc_chaperone_table.py 1.0 1.0 3.0 0.0   3.1 8.0 981 True
-
-from math import *
-import sys
-
-def U(r, eps, sigma, R, h):
-    #print('r='+str(r)+' eps='+str(eps)+' s='+str(sigma)+' R='+str(R)+' h='+str(h))
-    # Formula is undefined at r=0, but you can take the limit:
-    if r <= 0:
-        return 4.0*pi*R*R*4.0*eps*(pow((sigma/R), 12.0)
-                               - h*pow((sigma/R), 6.0))
-    xp = sigma/(r+R)
-    xm = sigma/(r-R)
-    term10 = pow(xm, 10.0) - pow(xp, 10.0)
-    term4  = pow(xm, 4.0)  - pow(xp, 4.0)
-    return 4.0*pi*eps*(R/r) * (0.2*term10 - 0.5*h*term4)
-
-def F(r, eps, sigma, R, h):
-    # Formula is undefined at r=0, but you can take the limit:
-    if r <= 0:
-        return 0.0
-    product_term_a = U(r, eps, sigma, R, h) / r
-    ixp = (r+R)/sigma
-    ixm = (r-R)/sigma
-    dix_dr = 1.0/sigma
-    term10 = (10.0/sigma)*(pow(ixm, -11.0) - pow(ixp, -11.0))
-    term4  =  (4.0/sigma)*(pow(ixm, -5.0)  - pow(ixp, -5.0))
-    product_term_b = 4.0*eps*pi*(R/r) * (0.2*term10 - 0.5*h*term4)
-    return product_term_a + product_term_b
-    
-
-class InputError(Exception):
-    """ A generic exception object containing a string for error reporting.
-
-    """
-    def __init__(self, err_msg):
-        self.err_msg = err_msg
-    def __str__(self):
-        return self.err_msg
-    def __repr__(self):
-        return str(self)
-
-if len(sys.argv) < 8:
-    sys.stderr.write("Error: expected 7 arguments:\n"
-                     "\n"
-                     "Usage: "+sys.argv[0]+" epsilon sigma R h rmin rmax N\n\n")
-    sys.exit(-1)
-
-epsilon = float(sys.argv[1])
-sigma   = float(sys.argv[2])
-R       = float(sys.argv[3])
-h       = float(sys.argv[4])
-rmin    = float(sys.argv[5])
-rmax    = float(sys.argv[6])
-N       = int(sys.argv[7])
-
-subtract_Urcut = False
-if len(sys.argv) == 9:
-    subtract_Urcut = True
-rcut    = rmax
-
-for i in range(0,N):
-    r = rmin + i*(rmax-rmin)/(N-1)
-    U_r = U(r, epsilon, sigma, R, h) 
-    F_r = F(r, epsilon, sigma, R, h)
-    if subtract_Urcut:
-        U_r -= U(rcut, epsilon, sigma, R, h)
-        if (r >= rcut) or (i==N-1):
-            U_r = 0.0
-            F_r = 0.0
-    print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_dihedral_table.py b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_dihedral_table.py
deleted file mode 100755
index 34c66418a8..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_dihedral_table.py
+++ /dev/null
@@ -1,67 +0,0 @@
-#!/usr/bin/env python
-
-# Calculate a table of dihedral angle interactions used in the alpha-helix
-# and beta-sheet regions of the frustrated protein model described in
-#  provided in figure 8 of the supplemental materials section of:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# Note that the "A" and "B" parameters were incorrectly reported to be 
-# 5.4*epsilon and 6.0*epsilon.  The values used were 5.6 and 6.0 epsilon.
-# The phiA and phiB values were 57.29577951308232 degrees (1 rad) 
-# and 180 degrees, respectively.  Both expA and expB were 6.0.
-#
-# To generate the table used for the alpha-helix (1 degree resolution) use this:
-#  ./calc_dihedral_table.py 6.0 57.29577951308232 6  5.6 180 6  0.0 359  360
-# To generate the table used for the beta-sheets (1 degree resolution) use this:
-#  ./calc_dihedral_table.py 5.6 57.29577951308232 6  6.0 180 6  0.0 359  360
-#
-# (If you're curious as to why I set the location of the minima at phi_alpha
-#  to 1.0 radians (57.2957795 degrees), there was no particularly good reason.
-#  I think the correct value turns out to be something closer to 50 degrees.)
-
-
-from math import *
-import sys
-
-
-# The previous version included the repulsive core term
-def U(phi, A, phiA, expA, B, phiB, expB, use_radians=False):
-    conv_units = pi/180.0
-    if use_radians:
-        conv_units = 1.0
-    termA = pow(cos(0.5*(phi-phiA)*conv_units), expA)
-    termB = pow(cos(0.5*(phi-phiB)*conv_units), expB)
-    return -A*termA - B*termB
-
-# The previous version included the repulsive core term
-def F(phi, A, phiA, expA, B, phiB, expB, use_radians=False):
-    conv_units = pi/180.0
-    if use_radians:
-        conv_units = 1.0
-    termA = (0.5*sin(0.5*(phi-phiA)*conv_units) * 
-             expA * pow(cos(0.5*(phi-phiA)*conv_units), expA-1.0))
-    termB = (0.5*sin(0.5*(phi-phiB)*conv_units) * 
-             expB * pow(cos(0.5*(phi-phiB)*conv_units), expB-1.0))
-    return -conv_units*(A*termA + B*termB)
-
-if len(sys.argv) != 10:
-    sys.stderr.write("Error: expected 9 arguments:\n"
-                     "\n"
-                     "Usage: "+sys.argv[0]+" A phiA expA B phiB expB phiMin phiMax N\n\n")
-    sys.exit(-1)
-
-A       = float(sys.argv[1])
-phiA    = float(sys.argv[2])
-expA    = float(sys.argv[3])
-B       = float(sys.argv[4])
-phiB    = float(sys.argv[5])
-expB    = float(sys.argv[6])
-phi_min = float(sys.argv[7])
-phi_max = float(sys.argv[8])
-N       =   int(sys.argv[9])
-
-for i in range(0,N):
-    phi = phi_min + i*(phi_max - phi_min)/(N-1)
-    U_phi = U(phi, A, phiA, expA, B, phiB, expB, use_radians=False)
-    F_phi = F(phi, A, phiA, expA, B, phiB, expB, use_radians=False)
-    print(str(i+1)+' '+str(phi)+' '+str(U_phi)+' '+str(F_phi))
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/minichaperone.lt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/minichaperone.lt
deleted file mode 100644
index 1d37823b7a..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/minichaperone.lt
+++ /dev/null
@@ -1,41 +0,0 @@
-# Here we define a trivial molecule containing only one particle.
-
-Minichaperone {
-
-  # atomID molID atomType charge   x  y  z
-
-  write("Data Atoms") {
-    $atom:C $mol @atom:C   0.0   0.0 0.0 0.0
-  }
-
-  write_once("Data Masses") {
-    @atom:C 100.0
-  }
-
-  write_once("In Settings") {
-    # If for some reason there are multiple chaperones present, 
-    # I assume that they interact repulsively (hence, L=0)
-
-    #            i     j        pairStyle                   eps sig K L
-
-    pair_coeff @atom:C @atom:C  lj/charmm/coul/charmm/inter 1.0 3.0 1 0
-
-    # Optional: define the atoms in the "chaperonins" group:
-    # (Defining a group for the chaperone makes it easy to immobilize it later.)
-
-    group chaperones type @atom:C
-  }
-
-  # Specify which pair_styles, and atom styles work well with 
-  # this model.  (Again this can be overridden later.)
-
-  write_once("In Init") {
-    units       lj
-    atom_style  full
-    pair_style  hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 8.0 9.0
-  }
-
-} # Minichaperone
-
-# We have not specified how this particle interacts with other particles
-# besides itself.  Later on you must do this.
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.lt
deleted file mode 100644
index 8f8c37d08b..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.lt
+++ /dev/null
@@ -1,72 +0,0 @@
-write_once("Data Boundary") {
-  0.0  80.0  xlo xhi
-  0.0  80.0  ylo yhi
-  0.0  80.0  zlo zhi
-}
-
-
-import "1beadFrustrated_variants.lt"
-import "minichaperone.lt"
-
-
-# Create 8 proteins and 8 chaperones (2x2x2 array):
-# NOTE: Below I create multiple proteins and multiple chaperones
-#       to see what would happen. (I suspect nothing good.  In the
-#       2006 paper, only 1 protein and 1 chaperone were present.)
-
-
-proteins   = new 1beadUnfolded [2].move(40,0,0)
-                               [2].move(0,40,0)
-                               [2].move(0,0,40)
-
-chaperones = new Minichaperone [2].move(40,0,0)
-                               [2].move(0,40,0)
-                               [2].move(0,0,40)
-
-proteins[*][*][*].move(20,20,20)  # to avoid overlap with the chaperones
-
-
-
-#    If you only want 1 protein and 1 chaperone
-#    then replace the lines above with:
-#
-# protein   = new 1beadMisfolded
-# chaperone = new Minichaperone
-
-
-
-
-
-# ---- Now define interactions between the atoms in the protein ----
-# ---- (named "B", "L", "N") and the atom which represents the  ----
-# ---- chaperone ("c").  These interactions are tabulated.      ----
-
-write_once("In Settings") {
-  pair_coeff @atom:Minichaperone/C @atom:1beadFrustrated/B  table  table_minichaperone_h=0.6.dat CH_H0.6
-  pair_coeff @atom:Minichaperone/C @atom:1beadFrustrated/L  table  table_minichaperone_h=0.dat   CH_H0
-  pair_coeff @atom:Minichaperone/C @atom:1beadFrustrated/N  table  table_minichaperone_h=0.dat   CH_H0
-}
-
-# Note: If you want purely repulsive spheres (crowding, h=0.0)
-#       instead of an attractive "hydrophobic" chaperone (h=0.6)
-#       then replace "table_minichaperone_h=0_6.dat CH_H0_6"
-#       with "table_minichaperone_h=0.dat CH_H0"
-#       (... or just use an ordinary Lennard-Jones interaction
-#            with sigma = 6.0 and epsilon near 0.0)
-
-
-# LAMMPS has many available force field styles (and atom styles).  Here we
-# select the ones which work well for the full combine system.  (This should 
-# override any settings made in "1beadFrustrated.lt" or "minichaperone.lt")
-
-
-write_once("In Init") {
-  units           lj
-  atom_style      full
-  bond_style      hybrid harmonic
-  angle_style     hybrid harmonic
-  dihedral_style  hybrid table spline 360
-  pair_style      hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 table spline 981
-  pair_modify     mix arithmetic
-  special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
-}
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_dihedral_frustrated.dat b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_dihedral_frustrated.dat
deleted file mode 100644
index d660fee308..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_dihedral_frustrated.dat
+++ /dev/null
@@ -1,735 +0,0 @@
-# Table of the potential and its negative derivative for frustrated alpha helix
-# (Note: Derivatives are in units of energy/radians, not energy/degrees.)
-# ./calc_dihedral_table.py 6.0 57.29577951308232 6  5.6 180 6  0.0 359  360
-
-FRUSTRATED_ALPHA
-N 360 DEGREES
-
-1 0.0 -2.74081145103 0.0783990792662
-2 1.0 -2.81950869101 0.0789852583442
-3 2.0 -2.89876136749 0.0795096391909
-4 3.0 -2.97850675562 0.0799703813963
-5 4.0 -3.05868032959 0.0803657243943
-6 5.0 -3.13921584545 0.0806939935737
-7 6.0 -3.22004543014 0.0809536062381
-8 7.0 -3.30109967628 0.0811430773977
-9 8.0 -3.38230774267 0.0812610253741
-10 9.0 -3.46359746038 0.0813061772009
-11 10.0 -3.54489544401 0.0812773738039
-12 11.0 -3.62612720812 0.0811735749433
-13 12.0 -3.70721728841 0.0809938639029
-14 13.0 -3.78808936748 0.080737451911
-15 14.0 -3.86866640485 0.0804036822781
-16 15.0 -3.94887077101 0.0799920342374
-17 16.0 -4.02862438516 0.0795021264757
-18 17.0 -4.10784885622 0.0789337203415
-19 18.0 -4.18646562704 0.0782867227197
-20 19.0 -4.26439612115 0.0775611885609
-21 20.0 -4.34156189202 0.0767573230567
-22 21.0 -4.41788477419 0.0758754834523
-23 22.0 -4.49328703609 0.0749161804868
-24 23.0 -4.56769153408 0.0738800794563
-25 24.0 -4.64102186743 0.0727680008923
-26 25.0 -4.71320253365 0.0715809208518
-27 26.0 -4.78415908407 0.0703199708131
-28 27.0 -4.85381827903 0.0689864371778
-29 28.0 -4.92210824234 0.067581760373
-30 29.0 -4.98895861476 0.0661075335571
-31 30.0 -5.05430070586 0.0645655009259
-32 31.0 -5.11806764409 0.0629575556235
-33 32.0 -5.18019452449 0.061285737258
-34 33.0 -5.24061855376 0.0595522290273
-35 34.0 -5.29927919225 0.0577593544584
-36 35.0 -5.3561182925 0.0559095737673
-37 36.0 -5.41108023395 0.0540054798439
-38 37.0 -5.46411205346 0.0520497938726
-39 38.0 -5.51516357127 0.0500453605949
-40 39.0 -5.56418751203 0.0479951432253
-41 40.0 -5.61113962059 0.0459022180302
-42 41.0 -5.65597877221 0.0437697685824
-43 42.0 -5.69866707689 0.0416010797029
-44 43.0 -5.7391699774 0.0393995311046
-45 44.0 -5.77745634094 0.0371685907508
-46 45.0 -5.81349854393 0.034911807945
-47 46.0 -5.84727254977 0.0326328061676
-48 47.0 -5.87875797937 0.030335275675
-49 48.0 -5.90793817411 0.0280229658805
-50 49.0 -5.93480025113 0.0256996775336
-51 50.0 -5.95933515063 0.0233692547166
-52 51.0 -5.98153767519 0.0210355766777
-53 52.0 -6.00140652074 0.0187025495211
-54 53.0 -6.01894429926 0.016374097773
-55 54.0 -6.03415755288 0.0140541558448
-56 55.0 -6.04705675953 0.0117466594146
-57 56.0 -6.05765632981 0.00945553674764
-58 57.0 -6.06597459526 0.00718469997761
-59 58.0 -6.07203378786 0.00493803637051
-60 59.0 -6.07586001075 0.00271939959245
-61 60.0 -6.07748320034 0.000532601003776
-62 61.0 -6.07693707962 -0.00161859899905
-63 62.0 -6.07425910291 -0.00373049957158
-64 63.0 -6.06949039207 -0.00579946791801
-65 64.0 -6.06267566421 -0.00782194767468
-66 65.0 -6.05386315117 -0.00979446715893
-67 66.0 -6.04310451074 -0.0117136474624
-68 67.0 -6.03045472992 -0.0135762103679
-69 68.0 -6.01597202036 -0.0153789860691
-70 69.0 -5.99971770618 -0.0171189206741
-71 70.0 -5.98175610439 -0.0187930834719
-72 71.0 -5.9621543982 -0.0203986739443
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-80 79.0 -5.7551931694 -0.0304867496727
-81 80.0 -5.72425563141 -0.0313737371989
-82 81.0 -5.6924750609 -0.0321726332348
-83 82.0 -5.65994006273 -0.0328824422092
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-85 84.0 -5.59296552097 -0.0340317613814
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-87 86.0 -5.52405544786 -0.0348175380654
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-89 88.0 -5.45393850338 -0.0352387170203
-90 89.0 -5.41865505462 -0.0353131070729
-91 90.0 -5.38334233438 -0.0352973681855
-92 91.0 -5.34809011465 -0.0351922465446
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-95 94.0 -5.24358038438 -0.0343509320285
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-128 127.0 -4.70943064365 0.00829046085365
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-277 276.0 -0.510579994645 -0.0280447059807
-278 277.0 -0.483199387947 -0.0267175549897
-279 278.0 -0.457142740217 -0.0253968345674
-280 279.0 -0.432403495111 -0.0240827825309
-281 280.0 -0.408974899365 -0.0227755552188
-282 281.0 -0.386850083265 -0.0214752295619
-283 282.0 -0.366022138902 -0.020181805438
-284 283.0 -0.346484195932 -0.0188952082997
-285 284.0 -0.328229494574 -0.0176152920667
-286 285.0 -0.311251455597 -0.0163418422722
-287 286.0 -0.295543747024 -0.0150745794496
-288 287.0 -0.28110034735 -0.0138131627512
-289 288.0 -0.267915605017 -0.0125571937823
-290 289.0 -0.255984293962 -0.011306220639
-291 290.0 -0.245301665026 -0.0100597421363
-292 291.0 -0.235863493049 -0.00881721220956
-293 292.0 -0.22766611948 -0.00757804447631
-294 293.0 -0.220706490355 -0.00634161694135
-295 294.0 -0.214982189503 -0.00510727682957
-296 295.0 -0.210491466861 -0.00387434552992
-297 296.0 -0.207233261801 -0.00264212363344
-298 297.0 -0.205207221373 -0.00140989604849
-299 298.0 -0.204413713408 -0.00017693717569
-300 299.0 -0.204853834414 0.0010574838751
-301 300.0 -0.206529412255 0.00229409804323
-302 301.0 -0.209443003569 0.00353363106913
-303 302.0 -0.213597885954 0.00477679825726
-304 303.0 -0.218998044922 0.00602429926791
-305 304.0 -0.22564815567 0.00727681295572
-306 305.0 -0.23355355972 0.00853499227222
-307 306.0 -0.2427202365 0.00979945924997
-308 307.0 -0.253154769958 0.0110708000854
-309 308.0 -0.264864310313 0.0123495603372
-310 309.0 -0.277856531075 0.0136362402565
-311 310.0 -0.292139581459 0.0149312902659
-312 311.0 -0.307722034364 0.0162351066015
-313 312.0 -0.324612830087 0.0175480271349
-314 313.0 -0.342821215943 0.0188703273888
-315 314.0 -0.362356682012 0.0202022167596
-316 315.0 -0.383228893218 0.0215438349636
-317 316.0 -0.405447617967 0.0228952487148
-318 317.0 -0.429022653586 0.0242564486517
-319 318.0 -0.45396374882 0.0256273465206
-320 319.0 -0.480280523637 0.0270077726275
-321 320.0 -0.507982386639 0.0283974735696
-322 321.0 -0.537078450328 0.029796110253
-323 322.0 -0.567577444555 0.0312032562068
-324 323.0 -0.59948762842 0.0326183962009
-325 324.0 -0.632816700956 0.0340409251716
-326 325.0 -0.667571710883 0.0354701474639
-327 326.0 -0.703758965776 0.0369052763923
-328 327.0 -0.741383940946 0.038345434125
-329 328.0 -0.780451188376 0.0397896518935
-330 329.0 -0.820964246018 0.0412368705304
-331 330.0 -0.862925547807 0.042685941334
-332 331.0 -0.906336334692 0.0441356272615
-333 332.0 -0.951196567028 0.045584604448
-334 333.0 -0.997504838648 0.0470314640498
-335 334.0 -1.04525829294 0.048474714408
-336 335.0 -1.09445254125 0.0499127835288
-337 336.0 -1.1450815839 0.0513440218749
-338 337.0 -1.1971377342 0.0527667054614
-339 338.0 -1.25061154564 0.0541790392498
-340 339.0 -1.30549174267 0.0555791608316
-341 340.0 -1.36176515529 0.0569651443923
-342 341.0 -1.41941665773 0.0583350049463
-343 342.0 -1.47842911151 0.0596867028317
-344 343.0 -1.53878331313 0.061018148454
-345 344.0 -1.60045794659 0.0623272072653
-346 345.0 -1.66342954101 0.0636117049668
-347 346.0 -1.72767243359 0.0648694329207
-348 347.0 -1.79315873807 0.0660981537565
-349 348.0 -1.85985831882 0.0672956071568
-350 349.0 -1.92773877092 0.0684595158069
-351 350.0 -1.99676540616 0.0695875914917
-352 351.0 -2.06690124527 0.0706775413231
-353 352.0 -2.13810701636 0.0717270740805
-354 353.0 -2.21034115987 0.0727339066469
-355 354.0 -2.28355983986 0.0736957705223
-356 355.0 -2.35771696194 0.0746104183955
-357 356.0 -2.43276419776 0.0754756307561
-358 357.0 -2.50865101613 0.0762892225281
-359 358.0 -2.58532472075 0.0770490497051
-360 359.0 -2.66273049463 0.0777530159679
-
-# Table of the potential and its negative derivative for frustrated beta sheet
-# (Note: Derivatives are in units of energy/radians, not energy/degrees.)
-#  ./calc_dihedral_table.py 5.6 57.29577951308232 6  6.0 180 6  0.0 359  360
-
-FRUSTRATED_BETA
-N 360 DEGREES
-
-1 0.0 -2.55809068762 0.0731724739818
-2 1.0 -2.63154144494 0.0737195744566
-3 2.0 -2.70551060968 0.0742089966437
-4 3.0 -2.77993963883 0.074639023134
-5 4.0 -2.85476830901 0.0750080115297
-6 5.0 -2.92993479441 0.0753144003899
-7 6.0 -3.00537575069 0.0755567150326
-8 7.0 -3.08102640456 0.0757335731758
-9 8.0 -3.15682064892 0.0758436903983
-10 9.0 -3.23269114341 0.075885885404
-11 10.0 -3.30856942003 0.0758590850738
-12 11.0 -3.38438599377 0.0757623292865
-13 12.0 -3.46007047791 0.0755947754951
-14 13.0 -3.53555170381 0.0753557030426
-15 14.0 -3.61075784476 0.0750445172025
-16 15.0 -3.68561654392 0.0746607529305
-17 16.0 -3.76005504566 0.0742040783151
-18 17.0 -3.83400033034 0.0736742977129
-19 18.0 -3.907379252 0.0730713545594
-20 19.0 -3.98011867868 0.0723953338429
-21 20.0 -4.0521456351 0.0716464642332
-22 21.0 -4.12338744726 0.0708251198546
-23 22.0 -4.19377188857 0.0699318216967
-24 23.0 -4.26322732737 0.0689672386556
-25 24.0 -4.33168287509 0.0679321881993
-26 25.0 -4.39906853508 0.0668276366524
-27 26.0 -4.46531535141 0.0656546990963
-28 27.0 -4.53035555742 0.0644146388823
-29 28.0 -4.59412272358 0.0631088667546
-30 29.0 -4.65655190431 0.061738939584
-31 30.0 -4.71757978327 0.0603065587109
-32 31.0 -4.77714481686 0.0588135679005
-33 32.0 -4.83518737548 0.057261950911
-34 33.0 -4.89164988211 0.0556538286799
-35 34.0 -4.94647694795 0.0539914561312
-36 35.0 -4.99961550465 0.0522772186102
-37 36.0 -5.05101493277 0.0505136279528
-38 37.0 -5.10062718621 0.048703318195
-39 38.0 -5.14840691207 0.0468490409338
-40 39.0 -5.19431156578 0.0449536603471
-41 40.0 -5.23830152101 0.0430201478838
-42 41.0 -5.28034017422 0.0410515766363
-43 42.0 -5.3203940433 0.0390511154063
-44 43.0 -5.35843286021 0.0370220224793
-45 44.0 -5.39442965726 0.0349676391193
-46 45.0 -5.4283608467 0.0328913828015
-47 46.0 -5.46020629342 0.0307967401964
-48 47.0 -5.48994938059 0.028687259923
-49 48.0 -5.51757706789 0.0265665450883
-50 49.0 -5.54307994213 0.0244382456298
-51 50.0 -5.56645226024 0.0223060504811
-52 51.0 -5.58769198425 0.0201736795783
-53 52.0 -5.60680080825 0.0180448757265
-54 53.0 -5.62378417713 0.0159233963481
-55 54.0 -5.63865129702 0.0138130051308
-56 55.0 -5.6514151374 0.0117174635982
-57 56.0 -5.66209242462 0.00964052262251
-58 57.0 -5.67070362704 0.00758591390103
-59 58.0 -5.67727293157 0.00555734141841
-60 59.0 -5.6818282117 0.00355847291538
-61 60.0 -5.68440098698 0.00159293138608
-62 61.0 -5.68502637408 -0.000335713374531
-63 62.0 -5.68374302934 -0.00222395315148
-64 63.0 -5.68059308309 -0.0040683495974
-65 64.0 -5.67562206565 -0.00586554240548
-66 65.0 -5.66887882528 -0.00761225734683
-67 66.0 -5.66041543813 -0.00930531415106
-68 67.0 -5.65028711044 -0.0109416342099
-69 68.0 -5.63855207307 -0.0125182480831
-70 69.0 -5.6252714687 -0.0140323027883
-71 70.0 -5.61050923182 -0.0154810688529
-72 71.0 -5.59433196178 -0.0168619471125
-73 72.0 -5.57680878923 -0.0181724752358
-74 73.0 -5.5580112361 -0.019410333958
-75 74.0 -5.53801306959 -0.0205733530082
-76 75.0 -5.51689015031 -0.0216595167121
-77 76.0 -5.49472027505 -0.0226669692568
-78 77.0 -5.47158301441 -0.0235940196022
-79 78.0 -5.44755954575 -0.0244391460249
-80 79.0 -5.42273248172 -0.0252010002837
-81 80.0 -5.3971856949 -0.0258784113929
-82 81.0 -5.37100413881 -0.0264703889936
-83 82.0 -5.34427366574 -0.0269761263135
-84 83.0 -5.31708084192 -0.0273950027051
-85 84.0 -5.28951276022 -0.0277265857564
-86 85.0 -5.26165685114 -0.0279706329651
-87 86.0 -5.23360069216 -0.0281270929735
-88 87.0 -5.20543181621 -0.0281961063563
-89 88.0 -5.17723751951 -0.0281780059613
-90 89.0 -5.14910466934 -0.0280733167983
-91 90.0 -5.12111951208 -0.0278827554757
-92 91.0 -5.09336748214 -0.0276072291861
-93 92.0 -5.06593301201 -0.0272478342399
-94 93.0 -5.0388993441 -0.026805854151
-95 94.0 -5.01234834466 -0.0262827572773
-96 95.0 -4.98636032033 -0.0256801940208
-97 96.0 -4.96101383762 -0.0249999935924
-98 97.0 -4.93638554598 -0.0242441603499
-99 98.0 -4.91255000457 -0.0234148697145
-100 99.0 -4.88957951348 -0.0225144636776
-101 100.0 -4.86754394953 -0.0215454459053
-102 101.0 -4.84651060724 -0.0205104764546
-103 102.0 -4.8265440452 -0.01941236611
-104 103.0 -4.80770593836 -0.0182540703564
-105 104.0 -4.79005493648 -0.0170386830008
-106 105.0 -4.77364652914 -0.0157694294583
-107 106.0 -4.7585329176 -0.0144496597171
-108 107.0 -4.74476289391 -0.0130828410011
-109 108.0 -4.73238172744 -0.0116725501446
-110 109.0 -4.72143105919 -0.0102224657007
-111 110.0 -4.71194880414 -0.00873635979846
-112 111.0 -4.70396906182 -0.0072180897712
-113 112.0 -4.69752203541 -0.00567158957449
-114 113.0 -4.69263395945 -0.00410086101469
-115 114.0 -4.68932703648 -0.00250996480925
-116 115.0 -4.68761938265 -0.000903011500147
-117 116.0 -4.68752498248 0.00071584775762
-118 117.0 -4.68905365291 0.00234243051027
-119 118.0 -4.69221101668 0.00397253239976
-120 119.0 -4.69699848518 0.00560193661579
-121 120.0 -4.70341325069 0.00722642338265
-122 121.0 -4.71144828821 0.00884177945771
-123 122.0 -4.72109236669 0.0104438076188
-124 123.0 -4.73233006984 0.0120283361174
-125 124.0 -4.74514182625 0.0135912280748
-126 125.0 -4.75950394898 0.0151283907985
-127 126.0 -4.77538868431 0.0166357849963
-128 127.0 -4.79276426974 0.0181094338658
-129 128.0 -4.81159500092 0.0195454320375
-130 129.0 -4.83184130754 0.0209399543498
-131 130.0 -4.8534598378 0.0222892644342
-132 131.0 -4.87640355143 0.0235897230915
-133 132.0 -4.90062182095 0.0248377964369
-134 133.0 -4.92606054096 0.0260300637961
-135 134.0 -4.95266224518 0.0271632253326
-136 135.0 -4.98036623096 0.028234109388
-137 136.0 -5.00910869107 0.0292396795182
-138 137.0 -5.03882285221 0.0301770412082
-139 138.0 -5.06943912022 0.0310434482505
-140 139.0 -5.10088523142 0.0318363087705
-141 140.0 -5.13308640979 0.0325531908865
-142 141.0 -5.16596552963 0.0331918279898
-143 142.0 -5.19944328334 0.0337501236332
-144 143.0 -5.23343835383 0.0342261560164
-145 144.0 -5.26786759123 0.0346181820585
-146 145.0 -5.30264619353 0.0349246410472
-147 146.0 -5.33768789051 0.0351441578585
-148 147.0 -5.37290513082 0.0352755457383
-149 148.0 -5.40820927152 0.0353178086401
-150 149.0 -5.4435107698 0.0352701431151
-151 150.0 -5.4787193763 0.0351319397498
-152 151.0 -5.51374432971 0.0349027841491
-153 152.0 -5.54849455206 0.0345824574643
-154 153.0 -5.58287884436 0.0341709364636
-155 154.0 -5.61680608206 0.0336683931487
-156 155.0 -5.65018540988 0.0330751939177
-157 156.0 -5.68292643563 0.0323918982779
-158 157.0 -5.71493942249 0.0316192571138
-159 158.0 -5.74613547931 0.0307582105139
-160 159.0 -5.77642674856 0.029809885165
-161 160.0 -5.80572659147 0.0287755913197
-162 161.0 -5.83394976986 0.0276568193473
-163 162.0 -5.86101262442 0.0264552358763
-164 163.0 -5.8868332488 0.025172679541
-165 164.0 -5.91133165941 0.0238111563427
-166 165.0 -5.93442996024 0.0223728346376
-167 166.0 -5.95605250261 0.0208600397671
-168 167.0 -5.97612603931 0.0192752483425
-169 168.0 -5.99457987285 0.0176210822011
-170 169.0 -6.01134599757 0.015900302049
-171 170.0 -6.02635923519 0.014115800807
-172 171.0 -6.03955736358 0.0122705966784
-173 172.0 -6.05088123845 0.0103678259555
-174 173.0 -6.0602749078 0.00841073558436
-175 174.0 -6.06768571866 0.00640267550713
-176 175.0 -6.0730644163 0.00434709080102
-177 176.0 -6.07636523524 0.00224751363529
-178 177.0 -6.07754598232 0.000107555066143
-179 178.0 -6.07656811141 -0.00206910330914
-180 179.0 -6.07339678973 -0.00427871781763
-181 180.0 -6.06800095563 -0.00651749127408
-182 181.0 -6.06035336781 -0.00878158162059
-183 182.0 -6.05043064586 -0.0110671106207
-184 183.0 -6.03821330204 -0.0133701725859
-185 184.0 -6.02368576439 -0.0156868431131
-186 185.0 -6.00683639108 -0.0180131878107
-187 186.0 -5.98765747603 -0.0203452709919
-188 187.0 -5.96614524589 -0.0226791643135
-189 188.0 -5.94229984843 -0.025010955339
-190 189.0 -5.91612533236 -0.0273367560054
-191 190.0 -5.88762961878 -0.0296527109716
-192 191.0 -5.85682446433 -0.0319550058299
-193 192.0 -5.82372541626 -0.0342398751598
-194 193.0 -5.78835175943 -0.0365036104045
-195 194.0 -5.75072645562 -0.0387425675516
-196 195.0 -5.71087607524 -0.0409531746008
-197 196.0 -5.66883072166 -0.0431319387984
-198 197.0 -5.62462394846 -0.0452754536249
-199 198.0 -5.57829266983 -0.0473804055171
-200 199.0 -5.5298770643 -0.0494435803104
-201 200.0 -5.47942047235 -0.0514618693867
-202 201.0 -5.42696928781 -0.0534322755136
-203 202.0 -5.37257284377 -0.055351918363
-204 203.0 -5.316283293 -0.0572180396955
-205 204.0 -5.25815548345 -0.059028008202
-206 205.0 -5.19824682901 -0.0607793239895
-207 206.0 -5.13661717604 -0.0624696227052
-208 207.0 -5.0733286659 -0.0640966792879
-209 208.0 -5.00844559393 -0.0656584113417
-210 209.0 -4.94203426529 -0.0671528821253
-211 210.0 -4.87416284794 -0.0685783031513
-212 211.0 -4.80490122327 -0.0699330363936
-213 212.0 -4.7343208347 -0.0712155960973
-214 213.0 -4.66249453466 -0.0724246501921
-215 214.0 -4.58949643037 -0.0735590213066
-216 215.0 -4.51540172879 -0.0746176873849
-217 216.0 -4.44028658118 -0.0755997819067
-218 217.0 -4.3642279276 -0.0765045937139
-219 218.0 -4.28730334182 -0.0773315664459
-220 219.0 -4.20959087694 -0.0780802975905
-221 220.0 -4.13116891218 -0.0787505371538
-222 221.0 -4.0521160012 -0.0793421859574
-223 222.0 -3.97251072229 -0.0798552935693
-224 223.0 -3.89243153076 -0.0802900558785
-225 224.0 -3.81195661404 -0.0806468123209
-226 225.0 -3.73116374964 -0.0809260427693
-227 226.0 -3.65013016636 -0.0811283640964
-228 227.0 -3.56893240921 -0.0812545264246
-229 228.0 -3.48764620813 -0.0813054090744
-230 229.0 -3.4063463509 -0.0812820162266
-231 230.0 -3.32510656064 -0.0811854723104
-232 231.0 -3.24399937793 -0.081017017134
-233 232.0 -3.16309604794 -0.0807780007742
-234 233.0 -3.08246641287 -0.0804698782381
-235 234.0 -3.00217880976 -0.0800942039176
-236 235.0 -2.92229997393 -0.079652625851
-237 236.0 -2.84289494829 -0.0791468798106
-238 237.0 -2.76402699866 -0.0785787832348
-239 238.0 -2.68575753514 -0.0779502290223
-240 239.0 -2.60814603984 -0.077263179207
-241 240.0 -2.53125000097 -0.0765196585342
-242 241.0 -2.4551248533 -0.0757217479546
-243 242.0 -2.37982392531 -0.0748715780578
-244 243.0 -2.30539839282 -0.073971322463
-245 244.0 -2.23189723927 -0.0730231911866
-246 245.0 -2.15936722267 -0.072029424007
-247 246.0 -2.0878528491 -0.0709922838436
-248 247.0 -2.01739635293 -0.0699140501714
-249 248.0 -1.94803768347 -0.0687970124882
-250 249.0 -1.87981449824 -0.0676434638537
-251 250.0 -1.81276216256 -0.0664556945194
-252 251.0 -1.74691375554 -0.0652359856651
-253 252.0 -1.68230008218 -0.0639866032624
-254 253.0 -1.61894969164 -0.0627097920793
-255 254.0 -1.55688890134 -0.0614077698443
-256 255.0 -1.49614182687 -0.0600827215855
-257 256.0 -1.43673041741 -0.05873679416
-258 257.0 -1.37867449659 -0.0573720909874
-259 258.0 -1.32199180845 -0.0559906670036
-260 259.0 -1.26669806833 -0.0545945238457
-261 260.0 -1.21280701853 -0.0531856052829
-262 261.0 -1.1603304883 -0.0517657929031
-263 262.0 -1.1092784581 -0.0503369020679
-264 263.0 -1.05965912771 -0.0489006781451
-265 264.0 -1.01147898802 -0.0474587930279
-266 265.0 -0.964742896092 -0.0460128419505
-267 266.0 -0.919454153297 -0.0445643406057
-268 267.0 -0.875614586172 -0.0431147225719
-269 268.0 -0.833224629688 -0.0416653370554
-270 269.0 -0.792283412613 -0.0402174469521
-271 270.0 -0.752788844664 -0.038772227232
-272 271.0 -0.714737705101 -0.0373307636499
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diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.6.dat b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.6.dat
deleted file mode 100644
index d2b1ed3aaf..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.6.dat
+++ /dev/null
@@ -1,988 +0,0 @@
-# Interaction between a chaperone wall and hydrophobic ("B") beads (h=0.6)
-# Generated using:
-# generate_tables/calc_chaperone_table.py 1.0 1.0 3.0 0.60 3.1 8.0 981 True
-
-CH_H0.6
-N 981 R 3.1 8.0
-
-1 3.1 24321971157.7 2.4400451019e+12
-2 3.105 14907528428.0 1.42456746092e+12
-3 3.11 9347010266.92 8.52735030437e+11
-4 3.115 5983057175.03 5.22187648991e+11
-5 3.12 3902942155.05 3.26496996649e+11
-6 3.125 2590648415.38 2.0808159227e+11
-7 3.13 1747350825.1 1.34970444886e+11
-8 3.135 1196139798.89 88984974583.5
-9 3.14 830130182.341 59559787515.6
-10 3.145 583518174.975 40428507749.3
-11 3.15 415078797.287 27803974550.9
-12 3.155 298562827.719 19356989964.4
-13 3.16 217001769.743 13631486848.5
-14 3.165 159270305.159 9703243449.66
-15 3.17 117976881.962 6977184032.49
-16 3.175 88149161.6455 5064988683.98
-17 3.18 66402860.1298 3710042118.5
-18 3.185 50409022.6215 2740737360.59
-19 3.19 38548170.6708 2041021063.98
-20 3.195 29683036.1074 1531572773.33
-21 3.2 23007502.8905 1157631256.92
-22 3.205 17945109.6836 881028781.898
-23 3.21 14080149.2893 674921399.554
-24 3.215 11110438.2418 520266326.167
-25 3.22 8814639.75879 403443800.764
-26 3.225 7029455.47123 314636408.027
-27 3.23 5633571.16439 246714657.082
-28 3.235 4536265.59262 194464091.949
-29 3.24 3669265.83647 154044868.616
-30 3.245 2980881.1453 122610915.077
-31 3.25 2431748.15466 98039536.8272
-32 3.255 1991724.07297 78738058.3506
-33 3.26 1637603.46485 63504600.2322
-34 3.265 1351429.90872 51427172.534
-35 3.27 1119240.11293 41810074.9071
-36 3.275 930124.378436 34119886.2947
-37 3.28 775519.857832 27945597.578
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-46 3.325 172173.978278 5355070.91875
-47 3.33 147548.691578 4520688.28477
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-52 3.355 70482.1624146 2010008.31682
-53 3.36 61175.3541703 1720862.26897
-54 3.365 53199.1018261 1476431.88582
-55 3.37 46348.8930587 1269329.84244
-56 3.375 40453.7990113 1093465.44786
-57 3.38 35370.6146686 943803.998782
-58 3.385 30979.0803706 816173.162054
-59 3.39 27177.9744013 707106.743488
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-61 3.4 21018.6991377 533598.403624
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-63 3.41 16355.4608211 405427.532611
-64 3.415 14459.3541284 354266.400629
-65 3.42 12801.228731 310052.319542
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-67 3.43 10074.9979765 238585.259865
-68 3.435 8955.82575185 209756.510836
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-70 3.445 7103.68463562 162824.092297
-71 3.45 6338.31427303 143754.444665
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-73 3.46 5063.9664184 112501.9356
-74 3.465 4534.11699728 99717.1686967
-75 3.47 4064.19064042 88495.970274
-76 3.475 3646.89404446 78633.6696895
-77 3.48 3275.88403311 69954.1231906
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-79 3.49 2651.33026883 55556.7252625
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-86 3.525 1302.41961585 25660.0663588
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-88 3.535 1071.23498579 20764.0187577
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-141 3.8 11.2162976896 197.607847495
-142 3.805 10.2654345142 182.930656184
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-145 3.82 7.81531621929 145.226714879
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-154 3.865 3.09525764949 72.7995867184
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-957 7.88 -0.00026289369507 -0.00234460661948
-958 7.885 -0.000251204368701 -0.00233113899997
-959 7.89 -0.000239582154932 -0.00231776146411
-960 7.895 -0.000228026605069 -0.00230447332318
-961 7.9 -0.000216537273846 -0.0022912738944
-962 7.905 -0.000205113719399 -0.00227816250086
-963 7.91 -0.000193755503231 -0.00226513847144
-964 7.915 -0.000182462190187 -0.00225220114081
-965 7.92 -0.000171233348425 -0.00223934984935
-966 7.925 -0.000160068549386 -0.00222658394306
-967 7.93 -0.000148967367767 -0.00221390277357
-968 7.935 -0.000137929381494 -0.00220130569803
-969 7.94 -0.000126954171692 -0.00218879207909
-970 7.945 -0.000116041322662 -0.00217636128485
-971 7.95 -0.000105190421847 -0.00216401268878
-972 7.955 -9.44010598127e-05 -0.00215174566969
-973 7.96 -8.36728302154e-05 -0.0021395596117
-974 7.965 -7.30053297786e-05 -0.00212745390412
-975 7.97 -6.23981582662e-05 -0.00211542794149
-976 7.975 -5.18509184563e-05 -0.00210348112347
-977 7.98 -4.13632161162e-05 -0.0020916128548
-978 7.985 -3.09346599767e-05 -0.00207982254527
-979 7.99 -2.05648617073e-05 -0.00206810960966
-980 7.995 -1.0253435891e-05 -0.00205647346771
-981 8.0 0.0 0.0
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.dat b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.dat
deleted file mode 100644
index 82eaa7e158..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.dat
+++ /dev/null
@@ -1,989 +0,0 @@
-# Interaction between a chaperone wall and hydrophilic ("L", "N") beads (h=0.0)
-# Generated using:
-# generate_tables/calc_chaperone_table.py 1.0 1.0 3.0 0.00 3.1 8.0 981 True
-
-CH_H0
-N 981 R 3.1 8.0
-
-1 3.1 24322007640.7 2.44004657299e+12
-2 3.105 14907558394.3 1.42456861215e+12
-3 3.11 9347035105.18 8.52735941633e+11
-4 3.115 5983077933.86 5.22188377701e+11
-5 3.12 3902959636.31 3.26497584961e+11
-6 3.125 2590663239.27 2.08082071378e+11
-7 3.13 1747363476.38 1.34970838198e+11
-8 3.135 1196150660.14 88985299862.7
-9 3.14 830139558.184 59560058382.9
-10 3.145 583526310.01 40428734750.9
-11 3.15 415085889.414 27804165925.8
-12 3.155 298569038.21 19357152203.7
-13 3.16 217007230.904 13631625105.8
-14 3.165 159275126.218 9703361847.17
-15 3.17 117981153.625 6977285889.84
-16 3.175 88152959.6539 5065076691.93
-17 3.18 66406248.0614 3710118471.36
-18 3.185 50412054.1061 2740803858.1
-19 3.19 38550891.1571 2041079190.29
-20 3.195 29685484.2812 1531623758.63
-21 3.2 23009711.8183 1157676125.86
-22 3.205 17947107.7408 881068391.885
-23 3.21 14081960.9175 674956471.214
-24 3.215 11112084.5698 520297467.685
-25 3.22 8816139.11379 403471527.483
-26 3.225 7030823.80219 314661158.279
-27 3.23 5634822.39381 246736805.049
-28 3.235 4537411.91017 194483958.161
-29 3.24 3670317.94503 154062728.557
-30 3.245 2981848.4679 122627006.268
-31 3.25 2432639.00923 98054064.6797
-32 3.255 1992545.82032 78751201.0309
-33 3.26 1638362.63452 63516512.707
-34 3.265 1352132.30623 51437989.9558
-35 3.27 1119890.91156 41819915.4536
-36 3.275 930728.197936 34128853.5593
-37 3.28 776080.832192 27953782.5881
-38 3.285 649197.950984 22976500.4202
-39 3.29 544734.946388 18949536.6006
-40 3.295 458443.200409 15679580.461
-41 3.3 386931.981432 13014984.83
-42 3.305 327484.882814 10836296.983
-43 3.31 277917.684205 9049049.63384
-44 3.315 236467.817902 7578247.52911
-45 3.32 201708.057716 6364132.2427
-46 3.325 172478.852825 5358914.96458
-47 3.33 147835.073691 4524245.63494
-48 3.335 127003.943407 3829244.63171
-49 3.34 109351.684422 3248966.03768
-50 3.345 94356.982001 2763193.35086
-51 3.35 81589.7991199 2355492.28163
-52 3.355 70694.4075656 2012463.12085
-53 3.36 61375.7524283 1723148.60489
-54 3.365 53388.4609277 1478563.37272
-55 3.37 46527.9558627 1271318.83571
-56 3.375 40623.2494805 1095323.17118
-57 3.38 35531.0832305 945540.660872
-58 3.385 31131.1487289 817798.059995
-59 3.39 27322.1798598 708628.354433
-60 3.395 24018.7487675 615144.330958
-61 3.4 21148.6321858 534935.990585
-62 3.405 18650.6411473 465987.08561
-63 3.41 16472.8281676 406607.038172
-64 3.415 14571.00272 355375.264352
-65 3.42 12907.4991276 311095.530355
-66 3.425 11450.1516342 272758.442538
-67 3.43 10171.439929 239510.549012
-68 3.435 9047.7752383 210628.82877
-69 3.44 8058.90260095 185499.581541
-70 3.445 7187.39938846 163600.920836
-71 3.45 6418.25372556 144488.223969
-72 3.455 5738.50938334 127782.014261
-73 3.46 5136.9660889 113157.848128
-74 3.465 4603.92612777 100337.85845
-75 3.47 4130.97969454 89083.6690543
-76 3.475 3710.8227393 79190.4466465
-77 3.48 3337.10211855 70481.8981958
-78 3.485 3004.28373073 62806.0557792
-79 3.49 2707.54003568 56031.718535
-80 3.495 2442.65394998 50045.4440029
-81 3.5 2205.93660145 44748.9996316
-82 3.505 1994.15683268 40057.2004294
-83 3.51 1804.48068152 35896.0712099
-84 3.515 1634.41934741 32201.2821773
-85 3.52 1481.78438725 28916.8150767
-86 3.525 1344.64907977 25993.8241582
-87 3.53 1221.31506159 23389.6620133
-88 3.535 1110.28347503 21067.0451721
-89 3.54 1010.22998333 18993.3383579
-90 3.545 919.9831055 17139.9396418
-91 3.55 838.505404885 15481.7515237
-92 3.555 764.877134293 13996.7253013
-93 3.56 698.281998657 12665.4680354
-94 3.565 637.994745566 11470.9030593
-95 3.57 583.370335637 10397.9763514
-96 3.575 533.834480178 9433.40224818
-97 3.58 488.875363677 8565.44294671
-98 3.585 448.036394307 7783.71706925
-99 3.59 410.909847488 7079.03325566
-100 3.595 377.131286207 6443.24533767
-101 3.6 346.374657747 5869.126147
-102 3.605 318.34798013 5350.25743201
-103 3.61 292.789543287 4880.93371692
-104 3.615 269.464560006 4456.07824337
-105 3.62 248.162210353 4071.16939457
-106 3.625 228.693030668 3722.17622503
-107 3.63 210.886604667 3405.5019084
-108 3.635 194.589519671 3117.93407879
-109 3.64 179.663555764 2856.60118023
-110 3.645 165.984079802 2618.93405823
-111 3.65 153.438619766 2402.63212994
-112 3.655 141.925598023 2205.6335579
-113 3.66 131.353204775 2026.08892777
-114 3.665 121.638395266 1862.33799643
-115 3.67 112.705996374 1712.88913275
-116 3.675 104.487909965 1576.40112248
-117 3.68 96.9224019089 1451.66705065
-118 3.685 89.9534670245 1337.6000114
-119 3.69 83.5302613658 1233.22042683
-120 3.695 77.6065942935 1137.6447839
-121 3.7 72.1404736708 1050.07562216
-122 3.705 67.0936983024 969.792625804
-123 3.71 62.431492423 896.144691745
-124 3.715 58.1221776441 828.54286083
-125 3.72 54.1368782948 766.454013201
-126 3.725 50.4492565603 709.395240693
-127 3.73 47.0352742263 656.928819585
-128 3.735 43.8729782026 608.65771617
-129 3.74 40.9423073113 564.221565572
-130 3.745 38.2249181088 523.293071279
-131 3.75 35.7040277571 485.57477893
-132 3.755 33.3642721761 450.796183363
-133 3.76 31.1915779041 418.711132572
-134 3.765 29.1730462649 389.095496464
-135 3.77 27.296848588 361.745071901
-136 3.775 25.5521313672 336.473698771
-137 3.78 23.9289303577 313.111564661
-138 3.785 22.4180927206 291.503678217
-139 3.79 21.0112064166 271.508493474
-140 3.795 19.7005361332 252.996669413
-141 3.8 18.4789651059 235.849950713
-142 3.805 17.3399422592 219.960157211
-143 3.81 16.2774341511 205.228270919
-144 3.815 15.2858812611 191.563610676
-145 3.82 14.3601582029 178.88308554
-146 3.825 13.4955374911 167.110519006
-147 3.83 12.6876565243 156.176036954
-148 3.835 11.9324874825 146.015512988
-149 3.84 11.2263098661 136.570065484
-150 3.845 10.5656854316 127.785601256
-151 3.85 9.94743530166 119.612401285
-152 3.855 9.36861904981 112.004744426
-153 3.86 8.82651557999 104.920565393
-154 3.865 8.31860563683 98.3211437563
-155 3.87 7.84255579999 92.1708209642
-156 3.875 7.39620382887 86.4367427306
-157 3.88 6.97754523696 81.0886243871
-158 3.885 6.58472098661 76.0985370389
-159 3.89 6.21600620515 71.4407125773
-160 3.895 5.86979983242 67.0913657925
-161 3.9 5.54461511838 63.0285320059
-162 3.905 5.23907089671 59.2319187891
-163 3.91 4.95188356739 55.6827704829
-164 3.915 4.68185972707 52.3637443466
-165 3.92 4.42788939186 49.2587972858
-166 3.925 4.18893976204 46.353082203
-167 3.93 3.96404948281 43.6328531095
-168 3.935 3.75232335915 41.0853782151
-169 3.94 3.55292748687 38.6988602882
-170 3.945 3.36508476491 36.4623636443
-171 3.95 3.18807075749 34.3657471793
-172 3.955 3.021209877 32.3996029206
-173 3.96 2.86387186138 30.5551996145
-174 3.965 2.71546852189 28.8244309147
-175 3.97 2.57545073925 27.1997677761
-176 3.975 2.44330568809 25.6742146917
-177 3.98 2.31855427126 24.2412694474
-178 3.985 2.20074874724 22.8948860937
-179 3.99 2.08947053515 21.6294408646
-180 3.995 1.98432818342 20.4397007945
-181 4.0 1.88495548901 19.3207948084
-182 4.005 1.79100975549 18.2681870794
-183 4.01 1.70217017901 17.2776524655
-184 4.015 1.61813635232 16.3452538542
-185 4.02 1.53862687753 15.467321259
-186 4.025 1.4633780794 14.6404325234
-187 4.03 1.3921428113 13.8613955037
-188 4.035 1.32468934683 13.1272316094
-189 4.04 1.26080035064 12.435160592
-190 4.045 1.20027192224 11.7825864834
-191 4.05 1.14291270762 11.1670845906
-192 4.055 1.08854307328 10.5863894642
-193 4.06 1.03699433825 10.0383837622
-194 4.065 0.988108059646 9.5210879405
-195 4.07 0.941735367837 9.03265070365
-196 4.075 0.897736347632 8.57134015767
-197 4.08 0.855979462015 8.13553560989
-198 4.085 0.816341015387 7.72371996598
-199 4.09 0.778704653425 7.33447267828
-200 4.095 0.74296089691 6.96646320305
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-206 4.125 0.562874868393 5.13978759855
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-209 4.14 0.491260866548 4.42796880052
-210 4.145 0.469657885731 4.21512358966
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-214 4.165 0.393085245513 3.46850137704
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-218 4.185 0.329975742808 2.86345354671
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-220 4.195 0.30265646206 2.60483787474
-221 4.2 0.289934043143 2.48514980144
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-223 4.21 0.26621048112 2.26332036686
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-259 4.39 0.0637893109199 0.473447237321
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-261 4.4 0.0592416776079 0.436619588871
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-263 4.41 0.0550466140255 0.402884469071
-264 4.415 0.0530719677933 0.387088464035
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-267 4.43 0.0475988108542 0.343604184887
-268 4.435 0.0459142543625 0.33031338001
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-273 4.46 0.0384146226445 0.271727697674
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-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.min b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.min
deleted file mode 100644
index e2d4a5cce4..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.min
+++ /dev/null
@@ -1,24 +0,0 @@
-# -- Init section --
-
-include system.in.init
-
-# -- Atom definition section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# Optional: Make sure the pairwise energies look reasonable:
-pair_write 1 4 1001 r 4.05 8 test_chap-B.dat C-B 0 0
-pair_write 2 4 1001 r 4.05 8 test_chap-L.dat C-L 0 0
-pair_write 3 4 1001 r 4.05 8 test_chap-N.dat C-N 0 0
-
-# -- Run section --
-
-dump            1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
-
-minimize 1.0e-5 1.0e-7 500 2000
-
-write_restart  system_after_min.rst
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.nvt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.nvt
deleted file mode 100644
index 523a16575a..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.nvt
+++ /dev/null
@@ -1,46 +0,0 @@
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-# I you want to be careful, you can minimize the system first.  (Try using 
-# "run.in.min" and uncomment the read_restart command in this file below.)
-# read_restart system_after_min.rst
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-
-timestep        0.025
-dump            1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
-# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
-
-fix fxlan all langevin 0.25 0.25 1.0 48279
-fix fxnve all nve
-
-# Notes:
-# The temperature is in reduced units and is set to 0.25
-# which is the folding temperature for the frustrated protein
-# The inverse-damping-rate "damp" (which has units of time) is set to 1.0,
-# as it was in the paper.  (Hopefully folding times should be similar.)
-# (See http://lammps.sandia.gov/doc/fix_langevin.html)
-
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo_modify   norm no  #(report total energy not energy / num_atoms)
-thermo          5000     #(time interval for printing out "thermo" data)
-
-#restart         100000000  restart_nvt
-
-run		1000000000
-
-write_restart  system_after_nvt.rst
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/README.TXT b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/README.TXT
deleted file mode 100644
index 77af3de15a..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/README.TXT
+++ /dev/null
@@ -1,29 +0,0 @@
-# This directory demonstrates how to run a short simulation of 
-# the "frustrated" coarse-grained protein model used in:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# (http://www.pnas.org/content/101/36/13192)
-#
-# During this short simulation (run_short_sim.nvt.in) the protein evolves 
-# from an unfolded initial conformation to a misfolded conformation.
-# (Visualize using VMD.  Note: It can take hundreds of millions of 
-#  timesteps to escape from this conformation and reach the folded state.)
-#
-# -------- REQUIREMENTS: ---------
-# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# 2) It also may require additional features and bug fixes for LAMMPS.
-#   be sure to download and copy the "additional_lammps_code" from 
-#   http://moltemplate.org     (upper-left corner menu)
-# 3) Unpack it
-# 4) copy the .cpp and .h files to the src folding of your lammps installation.
-# 5) Compile LAMMPS.
-
--------------
-Instructions on how to build LAMMPS input files and 
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step2)
-README_run.sh
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/README_run.sh b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/README_run.sh
deleted file mode 100755
index 99338c7708..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/README_run.sh
+++ /dev/null
@@ -1,21 +0,0 @@
-# You would probably run lammps this way:
-#
-# lmp_ubuntu -i run.in.nvt
-
-# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer
-# to the input scripts & data files you created earlier when you ran moltemplate
-# system.in.init, system.in.settings, system.data
-
-
-# -----------------------------------
-
-LAMMPS_COMMAND="lmp_ubuntu"
-
-# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
-# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary.
-
-# Run lammps using the following 3 commands:
-
-"$LAMMPS_COMMAND" -i run.in.min              # minimize         (OPTIONAL)
-"$LAMMPS_COMMAND" -i run_short_sim.in.nvt    # production run
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/README_setup.sh b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/README_setup.sh
deleted file mode 100755
index f2462426f1..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/README_setup.sh
+++ /dev/null
@@ -1,24 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh -overlay-dihdedrals system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-  cp -r table*.dat ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/README_visualize.txt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/images/for_visualization/psf_file_created_by_topotools/system.psf
deleted file mode 100644
index c7f8572b29..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/images/for_visualization/psf_file_created_by_topotools/system.psf
+++ /dev/null
@@ -1,85 +0,0 @@
-PSF
-
-       1 !NTITLE
- REMARKS VMD generated structure x-plor psf file
-
-      27 !NATOM
-       1      1         2    2      0.000000        1.0000           0
-       2      1         1    1      0.000000        1.0000           0
-       3      1         2    2      0.000000        1.0000           0
-       4      1         1    1      0.000000        1.0000           0
-       5      1         2    2      0.000000        1.0000           0
-       6      1         1    1      0.000000        1.0000           0
-       7      1         3    3      0.000000        1.0000           0
-       8      1         3    3      0.000000        1.0000           0
-       9      1         1    1      0.000000        1.0000           0
-      10      1         2    2      0.000000        1.0000           0
-      11      1         1    1      0.000000        1.0000           0
-      12      1         2    2      0.000000        1.0000           0
-      13      1         1    1      0.000000        1.0000           0
-      14      1         2    2      0.000000        1.0000           0
-      15      1         3    3      0.000000        1.0000           0
-      16      1         3    3      0.000000        1.0000           0
-      17      1         3    3      0.000000        1.0000           0
-      18      1         1    1      0.000000        1.0000           0
-      19      1         1    1      0.000000        1.0000           0
-      20      1         2    2      0.000000        1.0000           0
-      21      1         2    2      0.000000        1.0000           0
-      22      1         1    1      0.000000        1.0000           0
-      23      1         1    1      0.000000        1.0000           0
-      24      1         2    2      0.000000        1.0000           0
-      25      1         2    2      0.000000        1.0000           0
-      26      1         1    1      0.000000        1.0000           0
-      27      1         2    2      0.000000        1.0000           0
-
-      26 !NBOND: bonds
-       1       2       2       3       3       4       4       5
-       5       6       6       7       7       8       8       9
-       9      10      10      11      11      12      12      13
-      13      14      14      15      15      16      16      17
-      17      18      18      19      19      20      20      21
-      21      22      22      23      23      24      24      25
-      25      26      26      27
-
-      25 !NTHETA: angles
-      13      14      15       7       8       9       6       7       8
-      16      17      18      15      16      17       2       3       4
-       4       5       6       9      10      11      11      12      13
-      14      15      16       1       2       3       3       4       5
-      10      11      12      12      13      14      25      26      27
-       5       6       7       8       9      10      17      18      19
-      18      19      20      22      23      24      21      22      23
-      19      20      21      20      21      22      23      24      25
-      24      25      26
-
-      19 !NPHI: dihedrals
-       1       2       3       4       2       3       4       5
-       3       4       5       6       4       5       6       7
-       8       9      10      11       9      10      11      12
-      10      11      12      13      11      12      13      14
-      12      13      14      15      15      16      17      18
-      16      17      18      19      17      18      19      20
-      18      19      20      21      19      20      21      22
-      20      21      22      23      21      22      23      24
-      22      23      24      25      23      24      25      26
-      24      25      26      27
-
-       0 !NIMPHI: impropers
-
-
-       0 !NDON: donors
-
-
-       0 !NACC: acceptors
-
-
-       0 !NNB
-
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0
-
-       1       0 !NGRP
-       0       0       0
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/images/initial_conformation_t=0tau.jpg b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/images/initial_conformation_t=0tau.jpg
deleted file mode 100644
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zn=e$G6z$x$>04$>ac=5?ZCl+IJ5K!+QR%w*N}9!0Uq@rF=*@h8PCa>Y{9O6rc`Jg`
zLJpg#Y3a5m8VhYzV-mkUe@|2hyX=A2vVZ44)Ox#PdC=-_X>s?LD>Oa!v6|W0UK?aK
zspY$Lr^VmPQp(&D&uz@QEKz*twZQKAJYOnTANyDKI6CXM-u>L%Z69Aex!iGkL-9H3
zpw8Dl%dfbt?VERTOJ<lUQ&?}#sYO9fz7|gGs_wg{RIPOR<oR0mNW{toIf8Ahw*DM#
z1{Wr@C?}?&PWEHv#kVkVC@XvwbbNJoX8y(^n`IgyWmn#;&eK`sx*=rK)~D`IpUjVN
zGJR#n&GTD((v58^#okQ2T{qQtnd&94BXd?sa#_CL!gIWs!!51C>BM;s4=2HwRoE^1
Ge-i)>Hu?1c

diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated.lt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated.lt
deleted file mode 100644
index 074b55c735..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated.lt
+++ /dev/null
@@ -1,216 +0,0 @@
-# This file defines the "frustrated" coarse-grained protein model used in:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# (http://www.pnas.org/content/101/36/13192)
-
-
-1beadFrustrated {
-
-  # There are 3 atom types (referred to above as B, L, and N)
-  # Define their masses:
-
-  write_once("Data Masses") {
-    @atom:B   1.0
-    @atom:L   1.0
-    @atom:N   1.0
-  }
-
-  #  AtomID  MoleculeID  AtomType  Charge  X        Y         Z
-
-  write("Data Atoms") {
-    $atom:a1  $mol  @atom:L  0.0   -0.92636654 -1.8409904 -2.1482679
-    $atom:a2  $mol  @atom:B  0.0   -0.57313354 -1.0670787 -1.6182341
-    $atom:a3  $mol  @atom:L  0.0   -0.85707399 -1.2358703 -0.69350966
-    $atom:a4  $mol  @atom:B  0.0   -0.44231274 -0.4584993 -0.23418709
-    $atom:a5  $mol  @atom:L  0.0   -0.75081182 -0.62868078 0.69786737
-    $atom:a6  $mol  @atom:B  0.0   -0.36201977 0.11619615 1.2249098
-    $atom:a7  $mol  @atom:N  0.0   -0.63708237 -0.15973084 2.1723919
-    $atom:a8  $mol  @atom:N  0.0   0.20516047 0.10417157 2.624901
-    $atom:a9  $mol  @atom:B  0.0   0.57223743 0.44728103 1.7695617
-    $atom:a10 $mol  @atom:L  0.0   0.77646279 -0.40630393 1.3168043
-    $atom:a11 $mol  @atom:B  0.0   0.45475664 -0.2077937 0.40045721
-    $atom:a12 $mol  @atom:L  0.0   0.72712495 -1.0397637 -0.087614951
-    $atom:a13 $mol  @atom:B  0.0   0.36971183 -0.85840501 -0.9933019
-    $atom:a14 $mol  @atom:L  0.0   0.74784336 -1.5700415 -1.5859217
-    $atom:a15 $mol  @atom:N  0.0   0.43423905 -1.2758917 -2.4853429
-    $atom:a16 $mol  @atom:N  0.0   0.70583191 -0.30726921 -2.4987711
-    $atom:a17 $mol  @atom:N  0.0   -0.091688915 0.23323014 -2.2051358
-    $atom:a18 $mol  @atom:B  0.0   -0.34243283 -0.035822049 -1.2644719
-    $atom:a19 $mol  @atom:B  0.0   0.41961247 0.18475451 -0.65971014
-    $atom:a20 $mol  @atom:L  0.0   0.51968465 1.1546791 -0.77877053
-    $atom:a21 $mol  @atom:L  0.0   -0.40827985 1.2765273 -0.52550748
-    $atom:a22 $mol  @atom:B  0.0   -0.368141 0.58090904 0.19152224
-    $atom:a23 $mol  @atom:B  0.0   0.40327249 0.86101769 0.7336255
-    $atom:a24 $mol  @atom:L  0.0   0.22707289 1.8326235 0.89673346
-    $atom:a25 $mol  @atom:L  0.0   -0.66500182 1.7285809 1.2783166
-    $atom:a26 $mol  @atom:B  0.0   -0.39205603 1.0475436 1.9328097
-    $atom:a27 $mol  @atom:L  0.0   0.25339027 1.5246265 2.5388463
-  }
-
-  # bond-ID   bond-Type      atom-ID  atom-ID
-
-  write("Data Bonds") {
-    $bond:b1 @bond:backbone  $atom:a1 $atom:a2
-    $bond:b2 @bond:backbone  $atom:a2 $atom:a3
-    $bond:b3 @bond:backbone  $atom:a3 $atom:a4
-    $bond:b4 @bond:backbone  $atom:a4 $atom:a5
-    $bond:b5 @bond:backbone  $atom:a5 $atom:a6
-    $bond:b6 @bond:backbone  $atom:a6 $atom:a7
-    $bond:b7 @bond:backbone  $atom:a7 $atom:a8
-    $bond:b8 @bond:backbone  $atom:a8 $atom:a9
-    $bond:b9 @bond:backbone  $atom:a9 $atom:a10
-    $bond:b10 @bond:backbone  $atom:a10 $atom:a11
-    $bond:b11 @bond:backbone  $atom:a11 $atom:a12
-    $bond:b12 @bond:backbone  $atom:a12 $atom:a13
-    $bond:b13 @bond:backbone  $atom:a13 $atom:a14
-    $bond:b14 @bond:backbone  $atom:a14 $atom:a15
-    $bond:b15 @bond:backbone  $atom:a15 $atom:a16
-    $bond:b16 @bond:backbone  $atom:a16 $atom:a17
-    $bond:b17 @bond:backbone  $atom:a17 $atom:a18
-    $bond:b18 @bond:backbone  $atom:a18 $atom:a19
-    $bond:b19 @bond:backbone  $atom:a19 $atom:a20
-    $bond:b20 @bond:backbone  $atom:a20 $atom:a21
-    $bond:b21 @bond:backbone  $atom:a21 $atom:a22
-    $bond:b22 @bond:backbone  $atom:a22 $atom:a23
-    $bond:b23 @bond:backbone  $atom:a23 $atom:a24
-    $bond:b24 @bond:backbone  $atom:a24 $atom:a25
-    $bond:b25 @bond:backbone  $atom:a25 $atom:a26
-    $bond:b26 @bond:backbone  $atom:a26 $atom:a27
-  }
-
-  # (3-body) Angles are specified below
-
-  # (4-body) Dihedrals must be defined explicitly for every quartet of atoms.
-  #          (These interactions are not determined by atom type.)
-
-  # dihedral-ID   dihedral-Type    atom-ID  atom-ID  atom-ID  atom-ID
-
-  write("Data Dihedrals") {
-
-    $dihedral:d1  @dihedral:beta  $atom:a1 $atom:a2 $atom:a3 $atom:a4
-    $dihedral:d2  @dihedral:beta  $atom:a2 $atom:a3 $atom:a4 $atom:a5
-    $dihedral:d3  @dihedral:beta  $atom:a3 $atom:a4 $atom:a5 $atom:a6
-    $dihedral:d4  @dihedral:beta  $atom:a4 $atom:a5 $atom:a6 $atom:a7
-
-    #    Dihedral angle forces in the turn regions were switched off
-    #    (in this model) so just I comment them out (and \ the variable names).
-    # \$dihedral:d5  \@dihedral:turn  $atom:a5 $atom:a6 $atom:a7 $atom:a8
-    # \$dihedral:d6  \@dihedral:turn  $atom:a6 $atom:a7 $atom:a8 $atom:a9
-    # \$dihedral:d7  \@dihedral:turn  $atom:a7 $atom:a8 $atom:a9 $atom:a10
-
-    $dihedral:d8  @dihedral:beta  $atom:a8 $atom:a9 $atom:a10 $atom:a11
-    $dihedral:d9  @dihedral:beta  $atom:a9 $atom:a10 $atom:a11 $atom:a12
-    $dihedral:d10  @dihedral:beta  $atom:a10 $atom:a11 $atom:a12 $atom:a13
-    $dihedral:d11  @dihedral:beta  $atom:a11 $atom:a12 $atom:a13 $atom:a14
-    $dihedral:d12  @dihedral:beta  $atom:a12 $atom:a13 $atom:a14 $atom:a15
-
-    #    Dihedral angle forces in the turn regions were switched off
-    #    (in this model) so just I comment them out (and \ the variable names).
-    # \$dihedral:d13  \@dihedral:turn  $atom:a13 $atom:a14 $atom:a15 $atom:a16
-    # \$dihedral:d14  \@dihedral:turn  $atom:a14 $atom:a15 $atom:a16 $atom:a17
-
-    $dihedral:d15  @dihedral:alpha  $atom:a15 $atom:a16 $atom:a17 $atom:a18
-    $dihedral:d16  @dihedral:alpha  $atom:a16 $atom:a17 $atom:a18 $atom:a19
-    $dihedral:d17  @dihedral:alpha  $atom:a17 $atom:a18 $atom:a19 $atom:a20
-    $dihedral:d18  @dihedral:alpha  $atom:a18 $atom:a19 $atom:a20 $atom:a21
-    $dihedral:d19  @dihedral:alpha  $atom:a19 $atom:a20 $atom:a21 $atom:a22
-    $dihedral:d20  @dihedral:alpha  $atom:a20 $atom:a21 $atom:a22 $atom:a23
-    $dihedral:d21  @dihedral:alpha  $atom:a21 $atom:a22 $atom:a23 $atom:a24
-    $dihedral:d22  @dihedral:alpha  $atom:a22 $atom:a23 $atom:a24 $atom:a25
-    $dihedral:d23  @dihedral:alpha  $atom:a23 $atom:a24 $atom:a25 $atom:a26
-    $dihedral:d24  @dihedral:alpha  $atom:a24 $atom:a25 $atom:a26 $atom:a27
-  }
-
-  # All consecutively bonded triplets of atoms same 3-body bond-angle 
-  # interaction parameters.  Of coarse, we could specify them all explicitly
-  # (as we did for the dihedrals above), but I wanted to show how to specify
-  # angles by atom type instead.  (You can do this for dihedrals & impropers
-  # also.)
-
-  #     angle-Type     atom-Type  atom-Type  atom-Type   bond-Type bond-Type
-
-  write_once("Data Angles By Type") {
-    @angle:backbone @atom:* @atom:* @atom:*  @bond:* @bond:*
-  }
-
-  # (The "*" is a wildcard character.  I use "*" to denote any atom-type or
-  #  bond-type which is defined within the current namespace: 1beadFrustrated)
-
-
-  # 2-body (non-bonded) interactions:
-  #
-  #   Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6)
-  #
-  #              i       j           pairstylename             eps      sig K L
-  #
-  write_once("In Settings") {
-    pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0          1.0 1 -1
-    pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0
-    pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0
-    pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1
-    pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25         1.0 1 0
-    pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0
-  }
-
-
-  # 2-body (bonded) interactions:
-  #
-  #   Ubond(r) = (k/2)*(r-0)^2
-  #
-  #   The corresponding command is:
-  #
-  #                  bond-Type   bondstylename     k    r0
-
-  write_once("In Settings") {
-    bond_coeff     @bond:backbone   harmonic    100.0  1.0
-  }
-
-  # 3-body interactions in this example are listed by atomType and bondType
-  # The atomIDs involved are determined automatically.  The forumula used is:
-  #
-  # Uangle(theta) = (k/2)*(theta-theta0)^2   
-  #     (k in kcal/mol/rad^2, theta0 in degrees)
-  #
-  #                 angle-Type   anglestylename    k         theta0
-
-  write_once("In Settings") {
-    angle_coeff    @angle:backbone  harmonic   13.3333333333  105.0
-  }
-
-
-  # We use tabular dihedral potentials to implement the dihedral forces.
-  # (Actually there is a way to use Fourier series, using multiple charmm 
-  #  style dihedral interactions, but it's slower and messier.)
-
-  write_once("In Settings") {
-    #                              style           file                 keyword
-    dihedral_coeff @dihedral:alpha table  table_dihedral_frustrated.dat FRUSTRATED_ALPHA
-    dihedral_coeff @dihedral:beta  table  table_dihedral_frustrated.dat FRUSTRATED_BETA
-    # No need to specify dihedral interactions in the turn regions. (none exist)
-  }
-
-  write_once("In Settings") {
-    # Optional: define the atoms in the "proteins" group
-    group proteins type @atom:B
-    group proteins type @atom:L
-    group proteins type @atom:N
-  }
-
-  # LAMMPS has many available force field styles (and atom styles). 
-  # Here, we pick the ones which work well for this molecular model:
-
-  write_once("In Init") {
-    # --- Default options for the "1BeadFrustrated" protein model ---
-    # ---            (These can be overridden later.)             ---
-    units           lj
-    atom_style      full
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid table spline 360
-    pair_style      hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
-  }
-
-} # 1beadFrustrated
-
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated_variants.lt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated_variants.lt
deleted file mode 100644
index 54e2de4376..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated_variants.lt
+++ /dev/null
@@ -1,85 +0,0 @@
-import "1beadFrustrated.lt"
-
-
-# Alternate starting conformation (same molecule):
-
-
-1beadMisfolded inherits 1beadFrustrated {
-
-  # This molecule "inherits" all of its features from "1beadFrustrated".
-  # Here we override the atomic positions with new coordinates:
-
-  #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
-
-  write("Data Atoms") {
-    $atom:a1   $mol   @atom:L    0.0   -0.69801399 -0.22114168 -1.9464876
-    $atom:a2   $mol   @atom:B    0.0   -0.40921658 -0.027063664 -1.0033251
-    $atom:a3   $mol   @atom:L    0.0   0.10259348 0.80836418 -1.0737085
-    $atom:a4   $mol   @atom:B    0.0   0.25857916 1.0054984 -0.11621451
-    $atom:a5   $mol   @atom:L    0.0   0.8258629 1.8325549 -0.18529135
-    $atom:a6   $mol   @atom:B    0.0   0.91366257 2.1950317 0.74175977
-    $atom:a7   $mol   @atom:N    0.0   1.4399539 1.554238 1.2994409
-    $atom:a8   $mol   @atom:N    0.0   0.73372573 1.0161012 1.7397275
-    $atom:a9   $mol   @atom:B    0.0   0.26608782 0.65302497 0.94353938
-    $atom:a10  $mol   @atom:L    0.0   0.97442305 0.13574211 0.50586398
-    $atom:a11  $mol   @atom:B    0.0   0.35889617 -0.18247555 -0.1764186
-    $atom:a12  $mol   @atom:L    0.0   0.87151735 -0.77260824 -0.75240916
-    $atom:a13  $mol   @atom:B    0.0   0.047726486 -1.0530682 -1.1902704
-    $atom:a14  $mol   @atom:L    0.0   0.34530697 -1.7476773 -1.8393331
-    $atom:a15  $mol   @atom:N    0.0   0.65865186 -2.45948 -1.2167056
-    $atom:a16  $mol   @atom:N    0.0   -0.16534524 -2.6219442 -0.67112167
-    $atom:a17  $mol   @atom:N    0.0   -0.010590421 -2.2445242 0.24748633
-    $atom:a18  $mol   @atom:B    0.0   0.18135771 -1.2564919 0.1767523
-    $atom:a19  $mol   @atom:B    0.0   -0.57472665 -0.82852797 -0.27027791
-    $atom:a20  $mol   @atom:L    0.0   -1.3967448 -1.0516787 0.24247346
-    $atom:a21  $mol   @atom:L    0.0   -1.003428 -0.85642681 1.1107555
-    $atom:a22  $mol   @atom:B    0.0   -0.25156735 -0.3182346 0.74262946
-    $atom:a23  $mol   @atom:B    0.0   -0.61751956 0.30115562 0.070426493
-    $atom:a24  $mol   @atom:L    0.0   -1.3347934 0.83310182 0.52625934
-    $atom:a25  $mol   @atom:L    0.0   -0.83315257 1.270904 1.2564086
-    $atom:a26  $mol   @atom:B    0.0   -0.10469759 1.6988523 0.72597181
-    $atom:a27  $mol   @atom:L    0.0   -0.57854905 2.3367737 0.11206868
-  }
-
-} # 1beadMisfolded
-
-
-1beadUnfolded inherits 1beadFrustrated {
-
-  # This molecule "inherits" all of its features from "1beadFrustrated"
-  # Here we override the atomic positions with new coordinates:
-
-  #  AtomID MoleculeID AtomType Charge   X        Y         Z
-
-  write('Data Atoms') {
-    $atom:a1   $mol   @atom:L    0.0    -2.4      1.7      -0.0
-    $atom:a2   $mol   @atom:B    0.0    -1.8      1.7       0.8
-    $atom:a3   $mol   @atom:L    0.0    -1.2      2.5       0.8
-    $atom:a4   $mol   @atom:B    0.0    -0.6      2.5      -0.0
-    $atom:a5   $mol   @atom:L    0.0     0.0      1.7      -0.0
-    $atom:a6   $mol   @atom:B    0.0     0.6      1.7       0.8
-    $atom:a7   $mol   @atom:N    0.0     1.2      2.5       0.8
-    $atom:a8   $mol   @atom:N    0.0     1.8      2.5      -0.0
-    $atom:a9   $mol   @atom:B    0.0     2.4      1.7      -0.0
-    $atom:a10  $mol   @atom:L    0.0     3.0      1.7      -0.8
-    $atom:a11  $mol   @atom:B    0.0     3.0      0.7      -0.8
-    $atom:a12  $mol   @atom:L    0.0     3.0      0.1      -0.0
-    $atom:a13  $mol   @atom:B    0.0     3.8     -0.5      -0.0
-    $atom:a14  $mol   @atom:L    0.0     3.8     -1.1      -0.8
-    $atom:a15  $mol   @atom:N    0.0     3.0     -1.7      -0.8
-    $atom:a16  $mol   @atom:N    0.0     3.0     -1.7       0.2
-    $atom:a17  $mol   @atom:N    0.0     2.4     -2.5       0.2
-    $atom:a18  $mol   @atom:B    0.0     1.8     -2.5      -0.6
-    $atom:a19  $mol   @atom:B    0.0     1.2     -1.7      -0.6
-    $atom:a20  $mol   @atom:L    0.0     0.6     -1.7       0.2
-    $atom:a21  $mol   @atom:L    0.0    -0.0     -2.5       0.2
-    $atom:a22  $mol   @atom:B    0.0    -0.6     -2.5      -0.6
-    $atom:a23  $mol   @atom:B    0.0    -1.2     -1.7      -0.6
-    $atom:a24  $mol   @atom:L    0.0    -1.8     -1.7       0.2
-    $atom:a25  $mol   @atom:L    0.0    -2.4     -2.5       0.2
-    $atom:a26  $mol   @atom:B    0.0    -3.0     -2.5      -0.6
-    $atom:a27  $mol   @atom:L    0.0    -3.6     -1.7      -0.6
-  }
-
-} # 1beadUnfolded
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/generate_tables/calc_dihedral_table.py b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/generate_tables/calc_dihedral_table.py
deleted file mode 100755
index 34c66418a8..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/generate_tables/calc_dihedral_table.py
+++ /dev/null
@@ -1,67 +0,0 @@
-#!/usr/bin/env python
-
-# Calculate a table of dihedral angle interactions used in the alpha-helix
-# and beta-sheet regions of the frustrated protein model described in
-#  provided in figure 8 of the supplemental materials section of:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# Note that the "A" and "B" parameters were incorrectly reported to be 
-# 5.4*epsilon and 6.0*epsilon.  The values used were 5.6 and 6.0 epsilon.
-# The phiA and phiB values were 57.29577951308232 degrees (1 rad) 
-# and 180 degrees, respectively.  Both expA and expB were 6.0.
-#
-# To generate the table used for the alpha-helix (1 degree resolution) use this:
-#  ./calc_dihedral_table.py 6.0 57.29577951308232 6  5.6 180 6  0.0 359  360
-# To generate the table used for the beta-sheets (1 degree resolution) use this:
-#  ./calc_dihedral_table.py 5.6 57.29577951308232 6  6.0 180 6  0.0 359  360
-#
-# (If you're curious as to why I set the location of the minima at phi_alpha
-#  to 1.0 radians (57.2957795 degrees), there was no particularly good reason.
-#  I think the correct value turns out to be something closer to 50 degrees.)
-
-
-from math import *
-import sys
-
-
-# The previous version included the repulsive core term
-def U(phi, A, phiA, expA, B, phiB, expB, use_radians=False):
-    conv_units = pi/180.0
-    if use_radians:
-        conv_units = 1.0
-    termA = pow(cos(0.5*(phi-phiA)*conv_units), expA)
-    termB = pow(cos(0.5*(phi-phiB)*conv_units), expB)
-    return -A*termA - B*termB
-
-# The previous version included the repulsive core term
-def F(phi, A, phiA, expA, B, phiB, expB, use_radians=False):
-    conv_units = pi/180.0
-    if use_radians:
-        conv_units = 1.0
-    termA = (0.5*sin(0.5*(phi-phiA)*conv_units) * 
-             expA * pow(cos(0.5*(phi-phiA)*conv_units), expA-1.0))
-    termB = (0.5*sin(0.5*(phi-phiB)*conv_units) * 
-             expB * pow(cos(0.5*(phi-phiB)*conv_units), expB-1.0))
-    return -conv_units*(A*termA + B*termB)
-
-if len(sys.argv) != 10:
-    sys.stderr.write("Error: expected 9 arguments:\n"
-                     "\n"
-                     "Usage: "+sys.argv[0]+" A phiA expA B phiB expB phiMin phiMax N\n\n")
-    sys.exit(-1)
-
-A       = float(sys.argv[1])
-phiA    = float(sys.argv[2])
-expA    = float(sys.argv[3])
-B       = float(sys.argv[4])
-phiB    = float(sys.argv[5])
-expB    = float(sys.argv[6])
-phi_min = float(sys.argv[7])
-phi_max = float(sys.argv[8])
-N       =   int(sys.argv[9])
-
-for i in range(0,N):
-    phi = phi_min + i*(phi_max - phi_min)/(N-1)
-    U_phi = U(phi, A, phiA, expA, B, phiB, expB, use_radians=False)
-    F_phi = F(phi, A, phiA, expA, B, phiB, expB, use_radians=False)
-    print(str(i+1)+' '+str(phi)+' '+str(U_phi)+' '+str(F_phi))
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/system.lt
deleted file mode 100644
index a27595559e..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/system.lt
+++ /dev/null
@@ -1,20 +0,0 @@
-import "1beadFrustrated_variants.lt"
-
-
-protein  =  new 1beadUnfolded
-
-
-
-# Note: The protein begins in an "Unfolded" conformation.  If instead
-#       you want it to begin in the folded or misfolded conformations use:
-# protein  =  new 1beadFrustrated   # or
-# protein  =  new 1beadMisfolded
-
-
-
-# ("27.0" is the length of the protein when maximally extended)
-write_once("Data Boundary") {
-  0.0  27.0  xlo xhi
-  0.0  27.0  ylo yhi
-  0.0  27.0  zlo zhi
-}
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/table_dihedral_frustrated.dat b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/table_dihedral_frustrated.dat
deleted file mode 100644
index d660fee308..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/table_dihedral_frustrated.dat
+++ /dev/null
@@ -1,735 +0,0 @@
-# Table of the potential and its negative derivative for frustrated alpha helix
-# (Note: Derivatives are in units of energy/radians, not energy/degrees.)
-# ./calc_dihedral_table.py 6.0 57.29577951308232 6  5.6 180 6  0.0 359  360
-
-FRUSTRATED_ALPHA
-N 360 DEGREES
-
-1 0.0 -2.74081145103 0.0783990792662
-2 1.0 -2.81950869101 0.0789852583442
-3 2.0 -2.89876136749 0.0795096391909
-4 3.0 -2.97850675562 0.0799703813963
-5 4.0 -3.05868032959 0.0803657243943
-6 5.0 -3.13921584545 0.0806939935737
-7 6.0 -3.22004543014 0.0809536062381
-8 7.0 -3.30109967628 0.0811430773977
-9 8.0 -3.38230774267 0.0812610253741
-10 9.0 -3.46359746038 0.0813061772009
-11 10.0 -3.54489544401 0.0812773738039
-12 11.0 -3.62612720812 0.0811735749433
-13 12.0 -3.70721728841 0.0809938639029
-14 13.0 -3.78808936748 0.080737451911
-15 14.0 -3.86866640485 0.0804036822781
-16 15.0 -3.94887077101 0.0799920342374
-17 16.0 -4.02862438516 0.0795021264757
-18 17.0 -4.10784885622 0.0789337203415
-19 18.0 -4.18646562704 0.0782867227197
-20 19.0 -4.26439612115 0.0775611885609
-21 20.0 -4.34156189202 0.0767573230567
-22 21.0 -4.41788477419 0.0758754834523
-23 22.0 -4.49328703609 0.0749161804868
-24 23.0 -4.56769153408 0.0738800794563
-25 24.0 -4.64102186743 0.0727680008923
-26 25.0 -4.71320253365 0.0715809208518
-27 26.0 -4.78415908407 0.0703199708131
-28 27.0 -4.85381827903 0.0689864371778
-29 28.0 -4.92210824234 0.067581760373
-30 29.0 -4.98895861476 0.0661075335571
-31 30.0 -5.05430070586 0.0645655009259
-32 31.0 -5.11806764409 0.0629575556235
-33 32.0 -5.18019452449 0.061285737258
-34 33.0 -5.24061855376 0.0595522290273
-35 34.0 -5.29927919225 0.0577593544584
-36 35.0 -5.3561182925 0.0559095737673
-37 36.0 -5.41108023395 0.0540054798439
-38 37.0 -5.46411205346 0.0520497938726
-39 38.0 -5.51516357127 0.0500453605949
-40 39.0 -5.56418751203 0.0479951432253
-41 40.0 -5.61113962059 0.0459022180302
-42 41.0 -5.65597877221 0.0437697685824
-43 42.0 -5.69866707689 0.0416010797029
-44 43.0 -5.7391699774 0.0393995311046
-45 44.0 -5.77745634094 0.0371685907508
-46 45.0 -5.81349854393 0.034911807945
-47 46.0 -5.84727254977 0.0326328061676
-48 47.0 -5.87875797937 0.030335275675
-49 48.0 -5.90793817411 0.0280229658805
-50 49.0 -5.93480025113 0.0256996775336
-51 50.0 -5.95933515063 0.0233692547166
-52 51.0 -5.98153767519 0.0210355766777
-53 52.0 -6.00140652074 0.0187025495211
-54 53.0 -6.01894429926 0.016374097773
-55 54.0 -6.03415755288 0.0140541558448
-56 55.0 -6.04705675953 0.0117466594146
-57 56.0 -6.05765632981 0.00945553674764
-58 57.0 -6.06597459526 0.00718469997761
-59 58.0 -6.07203378786 0.00493803637051
-60 59.0 -6.07586001075 0.00271939959245
-61 60.0 -6.07748320034 0.000532601003776
-62 61.0 -6.07693707962 -0.00161859899905
-63 62.0 -6.07425910291 -0.00373049957158
-64 63.0 -6.06949039207 -0.00579946791801
-65 64.0 -6.06267566421 -0.00782194767468
-66 65.0 -6.05386315117 -0.00979446715893
-67 66.0 -6.04310451074 -0.0117136474624
-68 67.0 -6.03045472992 -0.0135762103679
-69 68.0 -6.01597202036 -0.0153789860691
-70 69.0 -5.99971770618 -0.0171189206741
-71 70.0 -5.98175610439 -0.0187930834719
-72 71.0 -5.9621543982 -0.0203986739443
-73 72.0 -5.9409825034 -0.0219330285036
-74 73.0 -5.91831292823 -0.0233936269399
-75 74.0 -5.89422062685 -0.0247780985587
-76 75.0 -5.86878284696 -0.0260842279959
-77 76.0 -5.84207897162 -0.0273099606906
-78 77.0 -5.81419035593 -0.0284534080045
-79 78.0 -5.78520015867 -0.0295128519729
-80 79.0 -5.7551931694 -0.0304867496727
-81 80.0 -5.72425563141 -0.0313737371989
-82 81.0 -5.6924750609 -0.0321726332348
-83 82.0 -5.65994006273 -0.0328824422092
-84 83.0 -5.62674014332 -0.0335023570292
-85 84.0 -5.59296552097 -0.0340317613814
-86 85.0 -5.55870693409 -0.0344702315961
-87 86.0 -5.52405544786 -0.0348175380654
-88 87.0 -5.48910225957 -0.0350736462148
-89 88.0 -5.45393850338 -0.0352387170203
-90 89.0 -5.41865505462 -0.0353131070729
-91 90.0 -5.38334233438 -0.0352973681855
-92 91.0 -5.34809011465 -0.0351922465446
-93 92.0 -5.31298732458 -0.0349986814067
-94 93.0 -5.27812185824 -0.034717803342
-95 94.0 -5.24358038438 -0.0343509320285
-96 95.0 -5.2094481586 -0.0338995736008
-97 96.0 -5.17580883839 -0.0333654175598
-98 97.0 -5.14274430152 -0.0327503332496
-99 98.0 -5.11033446814 -0.0320563659092
-100 99.0 -5.07865712698 -0.0312857323082
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-102 101.0 -5.01779940929 -0.0295241620384
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-123 122.0 -4.68742292374 0.000425238440527
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-125 124.0 -4.69149027336 0.00363222287571
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-294 293.0 -0.220706490355 -0.00634161694135
-295 294.0 -0.214982189503 -0.00510727682957
-296 295.0 -0.210491466861 -0.00387434552992
-297 296.0 -0.207233261801 -0.00264212363344
-298 297.0 -0.205207221373 -0.00140989604849
-299 298.0 -0.204413713408 -0.00017693717569
-300 299.0 -0.204853834414 0.0010574838751
-301 300.0 -0.206529412255 0.00229409804323
-302 301.0 -0.209443003569 0.00353363106913
-303 302.0 -0.213597885954 0.00477679825726
-304 303.0 -0.218998044922 0.00602429926791
-305 304.0 -0.22564815567 0.00727681295572
-306 305.0 -0.23355355972 0.00853499227222
-307 306.0 -0.2427202365 0.00979945924997
-308 307.0 -0.253154769958 0.0110708000854
-309 308.0 -0.264864310313 0.0123495603372
-310 309.0 -0.277856531075 0.0136362402565
-311 310.0 -0.292139581459 0.0149312902659
-312 311.0 -0.307722034364 0.0162351066015
-313 312.0 -0.324612830087 0.0175480271349
-314 313.0 -0.342821215943 0.0188703273888
-315 314.0 -0.362356682012 0.0202022167596
-316 315.0 -0.383228893218 0.0215438349636
-317 316.0 -0.405447617967 0.0228952487148
-318 317.0 -0.429022653586 0.0242564486517
-319 318.0 -0.45396374882 0.0256273465206
-320 319.0 -0.480280523637 0.0270077726275
-321 320.0 -0.507982386639 0.0283974735696
-322 321.0 -0.537078450328 0.029796110253
-323 322.0 -0.567577444555 0.0312032562068
-324 323.0 -0.59948762842 0.0326183962009
-325 324.0 -0.632816700956 0.0340409251716
-326 325.0 -0.667571710883 0.0354701474639
-327 326.0 -0.703758965776 0.0369052763923
-328 327.0 -0.741383940946 0.038345434125
-329 328.0 -0.780451188376 0.0397896518935
-330 329.0 -0.820964246018 0.0412368705304
-331 330.0 -0.862925547807 0.042685941334
-332 331.0 -0.906336334692 0.0441356272615
-333 332.0 -0.951196567028 0.045584604448
-334 333.0 -0.997504838648 0.0470314640498
-335 334.0 -1.04525829294 0.048474714408
-336 335.0 -1.09445254125 0.0499127835288
-337 336.0 -1.1450815839 0.0513440218749
-338 337.0 -1.1971377342 0.0527667054614
-339 338.0 -1.25061154564 0.0541790392498
-340 339.0 -1.30549174267 0.0555791608316
-341 340.0 -1.36176515529 0.0569651443923
-342 341.0 -1.41941665773 0.0583350049463
-343 342.0 -1.47842911151 0.0596867028317
-344 343.0 -1.53878331313 0.061018148454
-345 344.0 -1.60045794659 0.0623272072653
-346 345.0 -1.66342954101 0.0636117049668
-347 346.0 -1.72767243359 0.0648694329207
-348 347.0 -1.79315873807 0.0660981537565
-349 348.0 -1.85985831882 0.0672956071568
-350 349.0 -1.92773877092 0.0684595158069
-351 350.0 -1.99676540616 0.0695875914917
-352 351.0 -2.06690124527 0.0706775413231
-353 352.0 -2.13810701636 0.0717270740805
-354 353.0 -2.21034115987 0.0727339066469
-355 354.0 -2.28355983986 0.0736957705223
-356 355.0 -2.35771696194 0.0746104183955
-357 356.0 -2.43276419776 0.0754756307561
-358 357.0 -2.50865101613 0.0762892225281
-359 358.0 -2.58532472075 0.0770490497051
-360 359.0 -2.66273049463 0.0777530159679
-
-# Table of the potential and its negative derivative for frustrated beta sheet
-# (Note: Derivatives are in units of energy/radians, not energy/degrees.)
-#  ./calc_dihedral_table.py 5.6 57.29577951308232 6  6.0 180 6  0.0 359  360
-
-FRUSTRATED_BETA
-N 360 DEGREES
-
-1 0.0 -2.55809068762 0.0731724739818
-2 1.0 -2.63154144494 0.0737195744566
-3 2.0 -2.70551060968 0.0742089966437
-4 3.0 -2.77993963883 0.074639023134
-5 4.0 -2.85476830901 0.0750080115297
-6 5.0 -2.92993479441 0.0753144003899
-7 6.0 -3.00537575069 0.0755567150326
-8 7.0 -3.08102640456 0.0757335731758
-9 8.0 -3.15682064892 0.0758436903983
-10 9.0 -3.23269114341 0.075885885404
-11 10.0 -3.30856942003 0.0758590850738
-12 11.0 -3.38438599377 0.0757623292865
-13 12.0 -3.46007047791 0.0755947754951
-14 13.0 -3.53555170381 0.0753557030426
-15 14.0 -3.61075784476 0.0750445172025
-16 15.0 -3.68561654392 0.0746607529305
-17 16.0 -3.76005504566 0.0742040783151
-18 17.0 -3.83400033034 0.0736742977129
-19 18.0 -3.907379252 0.0730713545594
-20 19.0 -3.98011867868 0.0723953338429
-21 20.0 -4.0521456351 0.0716464642332
-22 21.0 -4.12338744726 0.0708251198546
-23 22.0 -4.19377188857 0.0699318216967
-24 23.0 -4.26322732737 0.0689672386556
-25 24.0 -4.33168287509 0.0679321881993
-26 25.0 -4.39906853508 0.0668276366524
-27 26.0 -4.46531535141 0.0656546990963
-28 27.0 -4.53035555742 0.0644146388823
-29 28.0 -4.59412272358 0.0631088667546
-30 29.0 -4.65655190431 0.061738939584
-31 30.0 -4.71757978327 0.0603065587109
-32 31.0 -4.77714481686 0.0588135679005
-33 32.0 -4.83518737548 0.057261950911
-34 33.0 -4.89164988211 0.0556538286799
-35 34.0 -4.94647694795 0.0539914561312
-36 35.0 -4.99961550465 0.0522772186102
-37 36.0 -5.05101493277 0.0505136279528
-38 37.0 -5.10062718621 0.048703318195
-39 38.0 -5.14840691207 0.0468490409338
-40 39.0 -5.19431156578 0.0449536603471
-41 40.0 -5.23830152101 0.0430201478838
-42 41.0 -5.28034017422 0.0410515766363
-43 42.0 -5.3203940433 0.0390511154063
-44 43.0 -5.35843286021 0.0370220224793
-45 44.0 -5.39442965726 0.0349676391193
-46 45.0 -5.4283608467 0.0328913828015
-47 46.0 -5.46020629342 0.0307967401964
-48 47.0 -5.48994938059 0.028687259923
-49 48.0 -5.51757706789 0.0265665450883
-50 49.0 -5.54307994213 0.0244382456298
-51 50.0 -5.56645226024 0.0223060504811
-52 51.0 -5.58769198425 0.0201736795783
-53 52.0 -5.60680080825 0.0180448757265
-54 53.0 -5.62378417713 0.0159233963481
-55 54.0 -5.63865129702 0.0138130051308
-56 55.0 -5.6514151374 0.0117174635982
-57 56.0 -5.66209242462 0.00964052262251
-58 57.0 -5.67070362704 0.00758591390103
-59 58.0 -5.67727293157 0.00555734141841
-60 59.0 -5.6818282117 0.00355847291538
-61 60.0 -5.68440098698 0.00159293138608
-62 61.0 -5.68502637408 -0.000335713374531
-63 62.0 -5.68374302934 -0.00222395315148
-64 63.0 -5.68059308309 -0.0040683495974
-65 64.0 -5.67562206565 -0.00586554240548
-66 65.0 -5.66887882528 -0.00761225734683
-67 66.0 -5.66041543813 -0.00930531415106
-68 67.0 -5.65028711044 -0.0109416342099
-69 68.0 -5.63855207307 -0.0125182480831
-70 69.0 -5.6252714687 -0.0140323027883
-71 70.0 -5.61050923182 -0.0154810688529
-72 71.0 -5.59433196178 -0.0168619471125
-73 72.0 -5.57680878923 -0.0181724752358
-74 73.0 -5.5580112361 -0.019410333958
-75 74.0 -5.53801306959 -0.0205733530082
-76 75.0 -5.51689015031 -0.0216595167121
-77 76.0 -5.49472027505 -0.0226669692568
-78 77.0 -5.47158301441 -0.0235940196022
-79 78.0 -5.44755954575 -0.0244391460249
-80 79.0 -5.42273248172 -0.0252010002837
-81 80.0 -5.3971856949 -0.0258784113929
-82 81.0 -5.37100413881 -0.0264703889936
-83 82.0 -5.34427366574 -0.0269761263135
-84 83.0 -5.31708084192 -0.0273950027051
-85 84.0 -5.28951276022 -0.0277265857564
-86 85.0 -5.26165685114 -0.0279706329651
-87 86.0 -5.23360069216 -0.0281270929735
-88 87.0 -5.20543181621 -0.0281961063563
-89 88.0 -5.17723751951 -0.0281780059613
-90 89.0 -5.14910466934 -0.0280733167983
-91 90.0 -5.12111951208 -0.0278827554757
-92 91.0 -5.09336748214 -0.0276072291861
-93 92.0 -5.06593301201 -0.0272478342399
-94 93.0 -5.0388993441 -0.026805854151
-95 94.0 -5.01234834466 -0.0262827572773
-96 95.0 -4.98636032033 -0.0256801940208
-97 96.0 -4.96101383762 -0.0249999935924
-98 97.0 -4.93638554598 -0.0242441603499
-99 98.0 -4.91255000457 -0.0234148697145
-100 99.0 -4.88957951348 -0.0225144636776
-101 100.0 -4.86754394953 -0.0215454459053
-102 101.0 -4.84651060724 -0.0205104764546
-103 102.0 -4.8265440452 -0.01941236611
-104 103.0 -4.80770593836 -0.0182540703564
-105 104.0 -4.79005493648 -0.0170386830008
-106 105.0 -4.77364652914 -0.0157694294583
-107 106.0 -4.7585329176 -0.0144496597171
-108 107.0 -4.74476289391 -0.0130828410011
-109 108.0 -4.73238172744 -0.0116725501446
-110 109.0 -4.72143105919 -0.0102224657007
-111 110.0 -4.71194880414 -0.00873635979846
-112 111.0 -4.70396906182 -0.0072180897712
-113 112.0 -4.69752203541 -0.00567158957449
-114 113.0 -4.69263395945 -0.00410086101469
-115 114.0 -4.68932703648 -0.00250996480925
-116 115.0 -4.68761938265 -0.000903011500147
-117 116.0 -4.68752498248 0.00071584775762
-118 117.0 -4.68905365291 0.00234243051027
-119 118.0 -4.69221101668 0.00397253239976
-120 119.0 -4.69699848518 0.00560193661579
-121 120.0 -4.70341325069 0.00722642338265
-122 121.0 -4.71144828821 0.00884177945771
-123 122.0 -4.72109236669 0.0104438076188
-124 123.0 -4.73233006984 0.0120283361174
-125 124.0 -4.74514182625 0.0135912280748
-126 125.0 -4.75950394898 0.0151283907985
-127 126.0 -4.77538868431 0.0166357849963
-128 127.0 -4.79276426974 0.0181094338658
-129 128.0 -4.81159500092 0.0195454320375
-130 129.0 -4.83184130754 0.0209399543498
-131 130.0 -4.8534598378 0.0222892644342
-132 131.0 -4.87640355143 0.0235897230915
-133 132.0 -4.90062182095 0.0248377964369
-134 133.0 -4.92606054096 0.0260300637961
-135 134.0 -4.95266224518 0.0271632253326
-136 135.0 -4.98036623096 0.028234109388
-137 136.0 -5.00910869107 0.0292396795182
-138 137.0 -5.03882285221 0.0301770412082
-139 138.0 -5.06943912022 0.0310434482505
-140 139.0 -5.10088523142 0.0318363087705
-141 140.0 -5.13308640979 0.0325531908865
-142 141.0 -5.16596552963 0.0331918279898
-143 142.0 -5.19944328334 0.0337501236332
-144 143.0 -5.23343835383 0.0342261560164
-145 144.0 -5.26786759123 0.0346181820585
-146 145.0 -5.30264619353 0.0349246410472
-147 146.0 -5.33768789051 0.0351441578585
-148 147.0 -5.37290513082 0.0352755457383
-149 148.0 -5.40820927152 0.0353178086401
-150 149.0 -5.4435107698 0.0352701431151
-151 150.0 -5.4787193763 0.0351319397498
-152 151.0 -5.51374432971 0.0349027841491
-153 152.0 -5.54849455206 0.0345824574643
-154 153.0 -5.58287884436 0.0341709364636
-155 154.0 -5.61680608206 0.0336683931487
-156 155.0 -5.65018540988 0.0330751939177
-157 156.0 -5.68292643563 0.0323918982779
-158 157.0 -5.71493942249 0.0316192571138
-159 158.0 -5.74613547931 0.0307582105139
-160 159.0 -5.77642674856 0.029809885165
-161 160.0 -5.80572659147 0.0287755913197
-162 161.0 -5.83394976986 0.0276568193473
-163 162.0 -5.86101262442 0.0264552358763
-164 163.0 -5.8868332488 0.025172679541
-165 164.0 -5.91133165941 0.0238111563427
-166 165.0 -5.93442996024 0.0223728346376
-167 166.0 -5.95605250261 0.0208600397671
-168 167.0 -5.97612603931 0.0192752483425
-169 168.0 -5.99457987285 0.0176210822011
-170 169.0 -6.01134599757 0.015900302049
-171 170.0 -6.02635923519 0.014115800807
-172 171.0 -6.03955736358 0.0122705966784
-173 172.0 -6.05088123845 0.0103678259555
-174 173.0 -6.0602749078 0.00841073558436
-175 174.0 -6.06768571866 0.00640267550713
-176 175.0 -6.0730644163 0.00434709080102
-177 176.0 -6.07636523524 0.00224751363529
-178 177.0 -6.07754598232 0.000107555066143
-179 178.0 -6.07656811141 -0.00206910330914
-180 179.0 -6.07339678973 -0.00427871781763
-181 180.0 -6.06800095563 -0.00651749127408
-182 181.0 -6.06035336781 -0.00878158162059
-183 182.0 -6.05043064586 -0.0110671106207
-184 183.0 -6.03821330204 -0.0133701725859
-185 184.0 -6.02368576439 -0.0156868431131
-186 185.0 -6.00683639108 -0.0180131878107
-187 186.0 -5.98765747603 -0.0203452709919
-188 187.0 -5.96614524589 -0.0226791643135
-189 188.0 -5.94229984843 -0.025010955339
-190 189.0 -5.91612533236 -0.0273367560054
-191 190.0 -5.88762961878 -0.0296527109716
-192 191.0 -5.85682446433 -0.0319550058299
-193 192.0 -5.82372541626 -0.0342398751598
-194 193.0 -5.78835175943 -0.0365036104045
-195 194.0 -5.75072645562 -0.0387425675516
-196 195.0 -5.71087607524 -0.0409531746008
-197 196.0 -5.66883072166 -0.0431319387984
-198 197.0 -5.62462394846 -0.0452754536249
-199 198.0 -5.57829266983 -0.0473804055171
-200 199.0 -5.5298770643 -0.0494435803104
-201 200.0 -5.47942047235 -0.0514618693867
-202 201.0 -5.42696928781 -0.0534322755136
-203 202.0 -5.37257284377 -0.055351918363
-204 203.0 -5.316283293 -0.0572180396955
-205 204.0 -5.25815548345 -0.059028008202
-206 205.0 -5.19824682901 -0.0607793239895
-207 206.0 -5.13661717604 -0.0624696227052
-208 207.0 -5.0733286659 -0.0640966792879
-209 208.0 -5.00844559393 -0.0656584113417
-210 209.0 -4.94203426529 -0.0671528821253
-211 210.0 -4.87416284794 -0.0685783031513
-212 211.0 -4.80490122327 -0.0699330363936
-213 212.0 -4.7343208347 -0.0712155960973
-214 213.0 -4.66249453466 -0.0724246501921
-215 214.0 -4.58949643037 -0.0735590213066
-216 215.0 -4.51540172879 -0.0746176873849
-217 216.0 -4.44028658118 -0.0755997819067
-218 217.0 -4.3642279276 -0.0765045937139
-219 218.0 -4.28730334182 -0.0773315664459
-220 219.0 -4.20959087694 -0.0780802975905
-221 220.0 -4.13116891218 -0.0787505371538
-222 221.0 -4.0521160012 -0.0793421859574
-223 222.0 -3.97251072229 -0.0798552935693
-224 223.0 -3.89243153076 -0.0802900558785
-225 224.0 -3.81195661404 -0.0806468123209
-226 225.0 -3.73116374964 -0.0809260427693
-227 226.0 -3.65013016636 -0.0811283640964
-228 227.0 -3.56893240921 -0.0812545264246
-229 228.0 -3.48764620813 -0.0813054090744
-230 229.0 -3.4063463509 -0.0812820162266
-231 230.0 -3.32510656064 -0.0811854723104
-232 231.0 -3.24399937793 -0.081017017134
-233 232.0 -3.16309604794 -0.0807780007742
-234 233.0 -3.08246641287 -0.0804698782381
-235 234.0 -3.00217880976 -0.0800942039176
-236 235.0 -2.92229997393 -0.079652625851
-237 236.0 -2.84289494829 -0.0791468798106
-238 237.0 -2.76402699866 -0.0785787832348
-239 238.0 -2.68575753514 -0.0779502290223
-240 239.0 -2.60814603984 -0.077263179207
-241 240.0 -2.53125000097 -0.0765196585342
-242 241.0 -2.4551248533 -0.0757217479546
-243 242.0 -2.37982392531 -0.0748715780578
-244 243.0 -2.30539839282 -0.073971322463
-245 244.0 -2.23189723927 -0.0730231911866
-246 245.0 -2.15936722267 -0.072029424007
-247 246.0 -2.0878528491 -0.0709922838436
-248 247.0 -2.01739635293 -0.0699140501714
-249 248.0 -1.94803768347 -0.0687970124882
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-253 252.0 -1.68230008218 -0.0639866032624
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-259 258.0 -1.32199180845 -0.0559906670036
-260 259.0 -1.26669806833 -0.0545945238457
-261 260.0 -1.21280701853 -0.0531856052829
-262 261.0 -1.1603304883 -0.0517657929031
-263 262.0 -1.1092784581 -0.0503369020679
-264 263.0 -1.05965912771 -0.0489006781451
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-266 265.0 -0.964742896092 -0.0460128419505
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-268 267.0 -0.875614586172 -0.0431147225719
-269 268.0 -0.833224629688 -0.0416653370554
-270 269.0 -0.792283412613 -0.0402174469521
-271 270.0 -0.752788844664 -0.038772227232
-272 271.0 -0.714737705101 -0.0373307636499
-273 272.0 -0.67812573245 -0.0358940517831
-274 273.0 -0.642947715028 -0.0344629963972
-275 274.0 -0.609197581934 -0.0330384111393
-276 275.0 -0.576868494182 -0.0316210185584
-277 276.0 -0.545952935658 -0.0302114504483
-278 277.0 -0.51644280357 -0.0288102485125
-279 278.0 -0.488329498068 -0.0274178653447
-280 279.0 -0.461604010741 -0.0260346657211
-281 280.0 -0.436257011655 -0.0246609281969
-282 281.0 -0.412278934657 -0.023296847002
-283 282.0 -0.389660060626 -0.0219425342253
-284 283.0 -0.368390598407 -0.0205980222818
-285 284.0 -0.348460763137 -0.01926326665
-286 285.0 -0.329860851704 -0.0179381488715
-287 286.0 -0.312581315078 -0.0166224797996
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-352 351.0 -1.92910800931 0.0659655852184
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-354 353.0 -2.06298512258 0.0678849452658
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-356 355.0 -2.20053583647 0.0696363841147
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-358 357.0 -2.3414076153 0.0712032738621
-359 358.0 -2.41296973939 0.0719124463259
-360 359.0 -2.48521512832 0.072569481568
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/run.in.min b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/run.in.min
deleted file mode 100644
index fce9843aa8..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/run.in.min
+++ /dev/null
@@ -1,19 +0,0 @@
-# -- Init section --
-
-include system.in.init
-
-# -- Atom definition section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run section --
-
-dump            1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
-
-minimize 1.0e-5 1.0e-7 500 2000
-
-write_restart  system_after_min.rst
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/run_short_sim.in.nvt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/run_short_sim.in.nvt
deleted file mode 100644
index 2974c12e8a..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/run_short_sim.in.nvt
+++ /dev/null
@@ -1,50 +0,0 @@
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-# I you want to be careful, you can minimize the system first.  (Try using 
-# "run.in.min" and uncomment the read_restart command in this file below.)
-# read_restart system_after_min.rst
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-
-timestep        0.025
-dump            1 all custom 50 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
-# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
-
-# Keep the chaperonin fixed.  Only let the protein move.
-
-fix fxlan proteins langevin 0.25 0.25 1.0 48279
-fix fxnve proteins nve
-
-# Notes:
-# The temperature is in reduced units and is set to 0.25
-# which is the folding temperature for the frustrated protein
-# The inverse-damping-rate "damp" (which has units of time) is set to 1.0,
-# as it was in the paper.  (Hopefully folding times should be similar.)
-# (See http://lammps.sandia.gov/doc/fix_langevin.html)
-
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo_modify   norm no  #(report total energy not energy / num_atoms)
-thermo          50      #(time interval for printing out "thermo" data)
-
-#restart         100000000  restart_nvt
-
-# Just run it long enough for it to collapse (not fold)
-# (If you need to run it longer, then dump trajectory data less frequently.)
-run		50000
-
-write_restart  system_after_nvt.rst
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README.TXT b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README.TXT
deleted file mode 100644
index 5da41b9a8b..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README.TXT
+++ /dev/null
@@ -1,32 +0,0 @@
-# This directory demonstrates how to run a short simulation of 
-# the "unfrustrated" coarse-grained protein model used in:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# (http://www.pnas.org/content/101/36/13192)
-#
-# In this example, the protein is placed inside a repulsive sphere
-# of radius 6.0 sigma which confines its motion.
-# (This sphere is sometimes called the "chaperonin", because
-#  we were using it to model the crude behavior of a chaperonin cavity.)
-#
-# During this short simulation (run.in.nvt) the protein evolves 
-# from an unfolded initial conformation to the folded state.
-#
-# -------- REQUIREMENTS: ---------
-# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# 2) It also may require additional features and bug fixes for LAMMPS.
-#   be sure to download and copy the "additional_lammps_code" from 
-#   http://moltemplate.org     (upper-left corner menu)
-# 3) Unpack it
-# 4) copy the .cpp and .h files to the src folding of your lammps installation.
-# 5) Compile LAMMPS.
-
--------------
-Instructions on how to build LAMMPS input files and 
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step2)
-README_run.sh
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_run.sh b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_run.sh
deleted file mode 100755
index 45bd2d451d..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_run.sh
+++ /dev/null
@@ -1,31 +0,0 @@
-# You would probably run lammps this way:
-#
-# lmp_ubuntu -i run.in.nvt
-
-# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer
-# to the input scripts & data files you created earlier when you ran moltemplate
-# system.in.init, system.in.settings, system.data
-
-
-
-
-# -----------------------------------
-
-
-
-LAMMPS_COMMAND="lmp_ubuntu"
-
-# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
-# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary.
-
-# Run lammps using the following 3 commands:
-
-"$LAMMPS_COMMAND" -i run.in.min    # minimize         (OPTIONAL)
-"$LAMMPS_COMMAND" -i run.in.nvt    # production run
-
-# Alternately, if you have MPI installed, try something like this:
-
-#NUMPROCS=4
-#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min    # minimize  (OPTIONAL)
-#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt    # production run
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_setup.sh b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_setup.sh
deleted file mode 100755
index f2462426f1..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_setup.sh
+++ /dev/null
@@ -1,24 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh -overlay-dihdedrals system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-  cp -r table*.dat ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_visualize.txt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf
deleted file mode 100644
index 7763505c0d..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf
+++ /dev/null
@@ -1,98 +0,0 @@
-PSF
-
-       1 !NTITLE
- REMARKS VMD generated structure x-plor psf file
-
-      28 !NATOM
-       1      1         1    1      0.000000      100.0000           0
-       2      2         3    3      0.000000        1.0000           0
-       3      2         2    2      0.000000        1.0000           0
-       4      2         3    3      0.000000        1.0000           0
-       5      2         2    2      0.000000        1.0000           0
-       6      2         3    3      0.000000        1.0000           0
-       7      2         2    2      0.000000        1.0000           0
-       8      2         4    4      0.000000        1.0000           0
-       9      2         4    4      0.000000        1.0000           0
-      10      2         2    2      0.000000        1.0000           0
-      11      2         3    3      0.000000        1.0000           0
-      12      2         2    2      0.000000        1.0000           0
-      13      2         3    3      0.000000        1.0000           0
-      14      2         2    2      0.000000        1.0000           0
-      15      2         3    3      0.000000        1.0000           0
-      16      2         4    4      0.000000        1.0000           0
-      17      2         4    4      0.000000        1.0000           0
-      18      2         4    4      0.000000        1.0000           0
-      19      2         2    2      0.000000        1.0000           0
-      20      2         2    2      0.000000        1.0000           0
-      21      2         3    3      0.000000        1.0000           0
-      22      2         3    3      0.000000        1.0000           0
-      23      2         2    2      0.000000        1.0000           0
-      24      2         2    2      0.000000        1.0000           0
-      25      2         3    3      0.000000        1.0000           0
-      26      2         3    3      0.000000        1.0000           0
-      27      2         2    2      0.000000        1.0000           0
-      28      2         3    3      0.000000        1.0000           0
-
-      26 !NBOND: bonds
-       2       3       3       4       4       5       5       6
-       6       7       7       8       8       9       9      10
-      10      11      11      12      12      13      13      14
-      14      15      15      16      16      17      17      18
-      18      19      19      20      20      21      21      22
-      22      23      23      24      24      25      25      26
-      26      27      27      28
-
-      25 !NTHETA: angles
-       3       4       5       5       6       7      10      11      12
-      12      13      14       8       9      10       7       8       9
-      17      18      19      19      20      21      23      24      25
-      22      23      24       2       3       4       4       5       6
-      11      12      13      13      14      15      26      27      28
-      15      16      17       6       7       8       9      10      11
-      14      15      16      18      19      20      20      21      22
-      21      22      23      24      25      26      25      26      27
-      16      17      18
-
-      43 !NPHI: dihedrals
-       2       3       4       5       2       3       4       5
-       3       4       5       6       3       4       5       6
-       4       5       6       7       4       5       6       7
-       5       6       7       8       5       6       7       8
-       6       7       8       9       7       8       9      10
-       8       9      10      11       9      10      11      12
-       9      10      11      12      10      11      12      13
-      10      11      12      13      11      12      13      14
-      11      12      13      14      12      13      14      15
-      12      13      14      15      13      14      15      16
-      13      14      15      16      14      15      16      17
-      15      16      17      18      16      17      18      19
-      16      17      18      19      17      18      19      20
-      17      18      19      20      18      19      20      21
-      18      19      20      21      19      20      21      22
-      19      20      21      22      20      21      22      23
-      20      21      22      23      21      22      23      24
-      21      22      23      24      22      23      24      25
-      22      23      24      25      23      24      25      26
-      23      24      25      26      24      25      26      27
-      24      25      26      27      25      26      27      28
-      25      26      27      28
-
-       0 !NIMPHI: impropers
-
-
-       0 !NDON: donors
-
-
-       0 !NACC: acceptors
-
-
-       0 !NNB
-
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0
-
-       1       0 !NGRP
-       0       0       0
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/unfrustrated+chaperonin_t=0tau_LR.jpg b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/unfrustrated+chaperonin_t=0tau_LR.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/1beadUnfrustrated.lt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/1beadUnfrustrated.lt
deleted file mode 100644
index 0dc1f5dd05..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/1beadUnfrustrated.lt
+++ /dev/null
@@ -1,255 +0,0 @@
-# This file defines a pair of coarse-grained protein models used in:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# (http://www.pnas.org/content/101/36/13192)
-
-
-1beadUnfrustrated {
-
-  # Note: the "unfrustrated" model is kind of funny looking.  (My apologies.)
-
-  # There are 3 atom types (referred to above as B, L, and N)
-  # Define their masses:
-
-  write_once("Data Masses") {
-    @atom:B   1.0
-    @atom:L   1.0
-    @atom:N   1.0
-  }
-
-  # AtomID  MoleculeID  AtomType  Charge   X        Y         Z
-
-  write("Data Atoms") {
-    $atom:a1  $mol  @atom:L  0.0   -1.3969548 1.7525716 -0.28565118
-    $atom:a2  $mol  @atom:B  0.0   -0.66847917 1.0738923 -0.39651074
-    $atom:a3  $mol  @atom:L  0.0   -0.16610379 1.0893417 0.44519456
-    $atom:a4  $mol  @atom:B  0.0   0.42244126 0.35006314 0.15979926
-    $atom:a5  $mol  @atom:L  0.0   1.2844393 0.55103218 0.64505356
-    $atom:a6  $mol  @atom:N  0.0   1.9703715 0.37775946 -0.05267634
-    $atom:a7  $mol  @atom:N  0.0   2.574926 -0.30399114 0.34330503
-    $atom:a8  $mol  @atom:N  0.0   2.029546 -1.1256647 0.19829852
-    $atom:a9  $mol  @atom:B  0.0   1.0936146 -0.76054936 0.1043528
-    $atom:a10 $mol  @atom:L  0.0   0.74888247 -0.81165991 1.0334863
-    $atom:a11 $mol  @atom:B  0.0   -0.069536333 -0.26815389 0.94356636
-    $atom:a12 $mol  @atom:L  0.0   -0.65671052 -0.522532 1.7113065
-    $atom:a13 $mol  @atom:N  0.0   -1.5278507 -0.10774689 1.4611921
-    $atom:a14 $mol  @atom:L  0.0   -2.1958878 -0.8403146 1.5521738
-    $atom:a15 $mol  @atom:N  0.0   -2.6058074 -0.86553455 0.64397232
-    $atom:a16 $mol  @atom:N  0.0   -1.8447588 -1.1286421 0.042924693
-    $atom:a17 $mol  @atom:N  0.0   -1.5328721 -0.28576244 -0.40564841
-    $atom:a18 $mol  @atom:B  0.0   -0.69593879 0.027664412 0.064884008
-    $atom:a19 $mol  @atom:B  0.0   0.0026517494 -0.66355162 -0.11470678
-    $atom:a20 $mol  @atom:L  0.0   -0.35479285 -1.2282381 -0.86455878
-    $atom:a21 $mol  @atom:L  0.0   -0.60202976 -0.47829758 -1.4411001
-    $atom:a22 $mol  @atom:B  0.0   -0.14616501 0.20157397 -0.87098365
-    $atom:a23 $mol  @atom:B  0.0   0.7755198 -0.14153019 -0.76838748
-    $atom:a24 $mol  @atom:L  0.0   1.2465693 0.19738595 -1.5794731
-    $atom:a25 $mol  @atom:L  0.0   0.77604792 1.0612244 -1.637442
-    $atom:a26 $mol  @atom:B  0.0   0.44801303 1.1110219 -0.6900789
-    $atom:a27 $mol  @atom:L  0.0   1.0908651 1.7386382 -0.24229241
-  }
-
-  # bond-ID   bond-Type       atom-ID  atom-ID
-
-  write("Data Bonds") {
-    $bond:b1 @bond:backbone  $atom:a1 $atom:a2
-    $bond:b2 @bond:backbone  $atom:a2 $atom:a3
-    $bond:b3 @bond:backbone  $atom:a3 $atom:a4
-    $bond:b4 @bond:backbone  $atom:a4 $atom:a5
-    $bond:b5 @bond:backbone  $atom:a5 $atom:a6
-    $bond:b6 @bond:backbone  $atom:a6 $atom:a7
-    $bond:b7 @bond:backbone  $atom:a7 $atom:a8
-    $bond:b8 @bond:backbone  $atom:a8 $atom:a9
-    $bond:b9 @bond:backbone  $atom:a9 $atom:a10
-    $bond:b10 @bond:backbone  $atom:a10 $atom:a11
-    $bond:b11 @bond:backbone  $atom:a11 $atom:a12
-    $bond:b12 @bond:backbone  $atom:a12 $atom:a13
-    $bond:b13 @bond:backbone  $atom:a13 $atom:a14
-    $bond:b14 @bond:backbone  $atom:a14 $atom:a15
-    $bond:b15 @bond:backbone  $atom:a15 $atom:a16
-    $bond:b16 @bond:backbone  $atom:a16 $atom:a17
-    $bond:b17 @bond:backbone  $atom:a17 $atom:a18
-    $bond:b18 @bond:backbone  $atom:a18 $atom:a19
-    $bond:b19 @bond:backbone  $atom:a19 $atom:a20
-    $bond:b20 @bond:backbone  $atom:a20 $atom:a21
-    $bond:b21 @bond:backbone  $atom:a21 $atom:a22
-    $bond:b22 @bond:backbone  $atom:a22 $atom:a23
-    $bond:b23 @bond:backbone  $atom:a23 $atom:a24
-    $bond:b24 @bond:backbone  $atom:a24 $atom:a25
-    $bond:b25 @bond:backbone  $atom:a25 $atom:a26
-    $bond:b26 @bond:backbone  $atom:a26 $atom:a27
-  }
-
-  # (3-body) Angles are specified below
-
-  # (4-body) Dihedrals must be defined explicitly for every quartet of atoms.
-  #          (These interactions are not determined by atom type.)
-  #
-  #          Note that some quartets of atoms are listed because their
-  #          potentials contain multiple terms in the Fourier expansion.
-  #          (IE. multiple cosines... Be sure to use "-overlay-dihedrals"!)
-  #
-  # dihedral-ID   dihedral-Type    atom-ID  atom-ID  atom-ID  atom-ID
-
-  write("Data Dihedrals") {
-    $dihedral:d1a @dihedral:beta1  $atom:a1 $atom:a2 $atom:a3 $atom:a4
-    $dihedral:d1b @dihedral:beta2  $atom:a1 $atom:a2 $atom:a3 $atom:a4
-    $dihedral:d2a @dihedral:beta1  $atom:a2 $atom:a3 $atom:a4 $atom:a5
-    $dihedral:d2b @dihedral:beta2  $atom:a2 $atom:a3 $atom:a4 $atom:a5
-    $dihedral:d3a @dihedral:beta1  $atom:a3 $atom:a4 $atom:a5 $atom:a6
-    $dihedral:d3b @dihedral:beta2  $atom:a3 $atom:a4 $atom:a5 $atom:a6
-    $dihedral:d4a @dihedral:beta1  $atom:a4 $atom:a5 $atom:a6 $atom:a7
-    $dihedral:d4b @dihedral:beta2  $atom:a4 $atom:a5 $atom:a6 $atom:a7
-    $dihedral:d5  @dihedral:turn1  $atom:a5 $atom:a6 $atom:a7 $atom:a8
-    $dihedral:d6  @dihedral:turn2  $atom:a6 $atom:a7 $atom:a8 $atom:a9
-    $dihedral:d7  @dihedral:turn3  $atom:a7 $atom:a8 $atom:a9 $atom:a10
-    $dihedral:d8a @dihedral:beta1  $atom:a8 $atom:a9 $atom:a10 $atom:a11
-    $dihedral:d8b @dihedral:beta2  $atom:a8 $atom:a9 $atom:a10 $atom:a11
-    $dihedral:d9a @dihedral:beta1  $atom:a9 $atom:a10 $atom:a11 $atom:a12
-    $dihedral:d9b @dihedral:beta2  $atom:a9 $atom:a10 $atom:a11 $atom:a12
-    $dihedral:d10a @dihedral:beta1  $atom:a10 $atom:a11 $atom:a12 $atom:a13
-    $dihedral:d10b @dihedral:beta2  $atom:a10 $atom:a11 $atom:a12 $atom:a13
-    $dihedral:d11a @dihedral:beta1  $atom:a11 $atom:a12 $atom:a13 $atom:a14
-    $dihedral:d11b @dihedral:beta2  $atom:a11 $atom:a12 $atom:a13 $atom:a14
-    $dihedral:d12a @dihedral:beta1  $atom:a12 $atom:a13 $atom:a14 $atom:a15
-    $dihedral:d12b @dihedral:beta2  $atom:a12 $atom:a13 $atom:a14 $atom:a15
-    $dihedral:d13  @dihedral:turn4  $atom:a13 $atom:a14 $atom:a15 $atom:a16
-    $dihedral:d14  @dihedral:turn5  $atom:a14 $atom:a15 $atom:a16 $atom:a17
-    $dihedral:d15a @dihedral:alpha1  $atom:a15 $atom:a16 $atom:a17 $atom:a18
-    $dihedral:d15b @dihedral:alpha2  $atom:a15 $atom:a16 $atom:a17 $atom:a18
-    $dihedral:d16a @dihedral:alpha1  $atom:a16 $atom:a17 $atom:a18 $atom:a19
-    $dihedral:d16b @dihedral:alpha2  $atom:a16 $atom:a17 $atom:a18 $atom:a19
-    $dihedral:d17a @dihedral:alpha1  $atom:a17 $atom:a18 $atom:a19 $atom:a20
-    $dihedral:d17b @dihedral:alpha2  $atom:a17 $atom:a18 $atom:a19 $atom:a20
-    $dihedral:d18a @dihedral:alpha1  $atom:a18 $atom:a19 $atom:a20 $atom:a21
-    $dihedral:d18b @dihedral:alpha2  $atom:a18 $atom:a19 $atom:a20 $atom:a21
-    $dihedral:d19a @dihedral:alpha1  $atom:a19 $atom:a20 $atom:a21 $atom:a22
-    $dihedral:d19b @dihedral:alpha2  $atom:a19 $atom:a20 $atom:a21 $atom:a22
-    $dihedral:d20a @dihedral:alpha1  $atom:a20 $atom:a21 $atom:a22 $atom:a23
-    $dihedral:d20b @dihedral:alpha2  $atom:a20 $atom:a21 $atom:a22 $atom:a23
-    $dihedral:d21a @dihedral:alpha1  $atom:a21 $atom:a22 $atom:a23 $atom:a24
-    $dihedral:d21b @dihedral:alpha2  $atom:a21 $atom:a22 $atom:a23 $atom:a24
-    $dihedral:d22a @dihedral:alpha1  $atom:a22 $atom:a23 $atom:a24 $atom:a25
-    $dihedral:d22b @dihedral:alpha2  $atom:a22 $atom:a23 $atom:a24 $atom:a25
-    $dihedral:d23a @dihedral:alpha1  $atom:a23 $atom:a24 $atom:a25 $atom:a26
-    $dihedral:d23b @dihedral:alpha2  $atom:a23 $atom:a24 $atom:a25 $atom:a26
-    $dihedral:d24a @dihedral:alpha1  $atom:a24 $atom:a25 $atom:a26 $atom:a27
-    $dihedral:d24b @dihedral:alpha2  $atom:a24 $atom:a25 $atom:a26 $atom:a27
-  }
-
-  # All consecutively bonded triplets of atoms same 3-body bond-angle 
-  # interaction parameters.  Of coarse, we could specify them all explicitly
-  # (as we did for the dihedrals above), but I wanted to show how to specify
-  # angles by atom type instead.  (You can do this for dihedrals & impropers
-  # also.)
-
-  #     angle-Type     atom-Type  atom-Type  atom-Type   bond-Type bond-Type
-
-  write_once("Data Angles By Type") {
-    @angle:backbone @atom:* @atom:* @atom:*  @bond:* @bond:*
-  }
-
-  # (The "*" is a wildcard character.  I use "*" to denote any atom-type or
-  #  bond-type which is defined within the current namespace: 1beadUnfrustrated)
-
-
-  # 2-body (non-bonded) interactions:
-  #
-  #   Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6)
-  #
-  #              i       j           pairstylename             eps      sig K L
-  #
-  write_once("In Settings") {
-    pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0          1.0 1 -1
-    pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0
-    pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0
-    pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1
-    pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25         1.0 1 0
-    pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0
-  }
-
-
-  # 2-body (bonded) interactions:
-  #
-  #   Ubond(r) = (k/2)*(r-0)^2
-  #
-  #   The corresponding command is:
-  #
-  #                  bond-Type   bondstylename     k    r0
-
-  write_once("In Settings") {
-    bond_coeff     @bond:backbone   harmonic    100.0  1.0
-  }
-
-  # 3-body interactions in this example are listed by atomType and bondType
-  # The atomIDs involved are determined automatically.  The forumula used is:
-  #
-  # Uangle(theta) = (k/2)*(theta-theta0)^2   
-  #     (k in kcal/mol/rad^2, theta0 in degrees)
-  #
-  #                 angle-Type   anglestylename    k         theta0
-
-  write_once("In Settings") {
-    angle_coeff    @angle:backbone  harmonic   13.3333333333  105.0
-  }
-
-  # 4-body interactions in this example are listed by atomType and bondType
-  # The atomIDs involved are determined automatically.  The forumula used is:
-  #
-  # Udihedral(phi) = K * (1 + cos(n*phi - d))
-  #
-  #     The d parameter is in degrees, K is in kcal/mol/rad^2.
-  #
-  # The corresponding command is:
-  #
-  # dihedral_coeff dihedralType   dihedralstylename  K  n   d   w
-  #    ("w" is the weight for 1-4 pair interactions, which we set to 0)
-
-  # NOTE: Currently, dihedral_coeff charmm does not allow non-integer d 
-  #       parameters.  I'm hoping this will be fixed eventually.
-
-  write_once("In Settings") {
-    # Correct version:
-    #dihedral_coeff @dihedral:alpha1  charmm  -1.5   1  57.2957795   0.0
-    # Replacing with
-    dihedral_coeff @dihedral:alpha1  charmm  -1.5    1  57           0.0
-    # Correct version:
-    #dihedral_coeff @dihedral:alpha2  charmm   0.375 2  114.591559   0.0
-    # Replacing with
-    dihedral_coeff @dihedral:alpha2  charmm   0.375  2  115          0.0
-    dihedral_coeff @dihedral:beta1   charmm  -1.5    1  180          0.0
-    dihedral_coeff @dihedral:beta2   charmm   0.375  2  360          0.0
-    dihedral_coeff @dihedral:turn1   charmm  -3.0    1   90          0.0
-    # Correct version:
-    # dihedral_coeff @dihedral:turn2   charmm  -3.0  1  11.4591559   0.0
-    # Replacing with
-    dihedral_coeff @dihedral:turn2   charmm  -3.0    1  11           0.0
-    dihedral_coeff @dihedral:turn3   charmm  -3.0    1 -90           0.0
-    dihedral_coeff @dihedral:turn4   charmm   0.0    1   0           0.0
-    dihedral_coeff @dihedral:turn5   charmm   0.0    1   0           0.0
-  }
-
-  write_once("In Settings") {
-    # Optional: define the atoms in the "proteins" group
-    group proteins type @atom:B
-    group proteins type @atom:L
-    group proteins type @atom:N
-  }
-
-  # LAMMPS has many available force field styles (and atom styles). 
-  # Here, we pick the ones which work well for this molecular model:
-
-  write_once("In Init") {
-    # --- Default options for the "1BeadUnfrustrated" protein model ---
-    # ---             (These can be overridden later.)              ---
-    units           lj
-    atom_style      full
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid charmm
-    pair_style      hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
-  }
-
-} # 1beadUnfrustrated
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/1beadUnfrustrated_variants.lt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/1beadUnfrustrated_variants.lt
deleted file mode 100644
index cbc8fe217c..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/1beadUnfrustrated_variants.lt
+++ /dev/null
@@ -1,45 +0,0 @@
-import "1beadUnfrustrated.lt"
-
-
-# Alternate starting conformation (same molecule):
-
-
-1beadUnfolded inherits 1beadUnfrustrated {
-
-  # This molecule "inherits" all of its features from "1beadUnfrustrated"
-  # Here we override the atomic positions with new coordinates:
-
-  #  AtomID MoleculeID AtomType Charge   X        Y         Z
-
-  write("Data Atoms") {
-    $atom:a1   $mol   @atom:L    0.0    -2.4      1.7      -0.0
-    $atom:a2   $mol   @atom:B    0.0    -1.8      1.7       0.8
-    $atom:a3   $mol   @atom:L    0.0    -1.2      2.5       0.8
-    $atom:a4   $mol   @atom:B    0.0    -0.6      2.5      -0.0
-    $atom:a5   $mol   @atom:L    0.0     0.0      1.7      -0.0
-    $atom:a6   $mol   @atom:B    0.0     0.6      1.7       0.8
-    $atom:a7   $mol   @atom:N    0.0     1.2      2.5       0.8
-    $atom:a8   $mol   @atom:N    0.0     1.8      2.5      -0.0
-    $atom:a9   $mol   @atom:B    0.0     2.4      1.7      -0.0
-    $atom:a10  $mol   @atom:L    0.0     3.0      1.7      -0.8
-    $atom:a11  $mol   @atom:B    0.0     3.0      0.7      -0.8
-    $atom:a12  $mol   @atom:L    0.0     3.0      0.1      -0.0
-    $atom:a13  $mol   @atom:B    0.0     3.8     -0.5      -0.0
-    $atom:a14  $mol   @atom:L    0.0     3.8     -1.1      -0.8
-    $atom:a15  $mol   @atom:N    0.0     3.0     -1.7      -0.8
-    $atom:a16  $mol   @atom:N    0.0     3.0     -1.7       0.2
-    $atom:a17  $mol   @atom:N    0.0     2.4     -2.5       0.2
-    $atom:a18  $mol   @atom:B    0.0     1.8     -2.5      -0.6
-    $atom:a19  $mol   @atom:B    0.0     1.2     -1.7      -0.6
-    $atom:a20  $mol   @atom:L    0.0     0.6     -1.7       0.2
-    $atom:a21  $mol   @atom:L    0.0    -0.0     -2.5       0.2
-    $atom:a22  $mol   @atom:B    0.0    -0.6     -2.5      -0.6
-    $atom:a23  $mol   @atom:B    0.0    -1.2     -1.7      -0.6
-    $atom:a24  $mol   @atom:L    0.0    -1.8     -1.7       0.2
-    $atom:a25  $mol   @atom:L    0.0    -2.4     -2.5       0.2
-    $atom:a26  $mol   @atom:B    0.0    -3.0     -2.5      -0.6
-    $atom:a27  $mol   @atom:L    0.0    -3.6     -1.7      -0.6
-  }
-
-} # 1beadUnfolded
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/chaperonin.lt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/chaperonin.lt
deleted file mode 100644
index 8266d2a898..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/chaperonin.lt
+++ /dev/null
@@ -1,41 +0,0 @@
-# Here we define a trivial molecule containing only one particle.
-
-Chaperonin {
-
-  # atomID molID atomType charge   x  y  z
-
-  write("Data Atoms") {
-    $atom:C $mol @atom:C   0.0   0.0 0.0 0.0
-  }
-
-  write_once("Data Masses") {
-    @atom:C 100.0
-  }
-
-  write_once("In Settings") {
-    # If for some reason there are multiple chaperones present, 
-    # I assume that they interact repulsively (hence, L=0)
-    #            i       j                              epsilon sigma K L
-
-    pair_coeff @atom:C @atom:C lj/charmm/coul/charmm/inter 1.0   6.0  1 0
-
-    # Optional: define the atoms in the "chaperonins" group:
-    # (Defining a group for the chaperone makes it easy to immobilize it later.)
-
-    group chaperonins type @atom:C
-  }
-
-
-  # Specify which pair_styles, and atom styles work well with 
-  # this model.  (Again this can be overridden later.)
-
-  write_once("In Init") {
-    units       lj
-    atom_style  full
-    pair_style  hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 11.0 12.0
-  }
-
-} # Chaperonin
-
-# We have not specified how this particle interacts with other particles
-# besides itself.  Later on you must do this.
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/generate_tables/calc_chaperone_table.py b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/generate_tables/calc_chaperone_table.py
deleted file mode 100755
index 9b86809cc3..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/generate_tables/calc_chaperone_table.py
+++ /dev/null
@@ -1,87 +0,0 @@
-#!/usr/bin/env python
-
-# Calculate a table of pairwise energies and forces between atoms in the 
-# protein and a chaperone provided in the supplemental materials section of:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# This is stored in a tabulated force field with a singularity at a distance R.
-#
-# To calculate the table for interaction between 
-# ...the chaperone and a hydrophobic bead (2004 PNAS paper), use this table:
-#   ./calc_chaperone_table.py 1.0 1.0 6.0 0.475 0.0 5.9 1181
-# ...the chaperone and a hydrophilic bead (2004 PNAS paper), use this table:
-#   ./calc_chaperone_table.py 1.0 1.0 6.0 0.0   0.0 5.9 1181
-# ...the chaperone and a hydrophobic bead (2006 JMB paper), use this table:
-#   ./calc_chaperone_table.py 1.0 1.0 3.0 0.60  3.1 8.0 981 True
-# ...the chaperone and a hydrophilic bead (2006 JMB paper), use this table:
-#   ./calc_chaperone_table.py 1.0 1.0 3.0 0.0   3.1 8.0 981 True
-
-from math import *
-import sys
-
-def U(r, eps, sigma, R, h):
-    #print('r='+str(r)+' eps='+str(eps)+' s='+str(sigma)+' R='+str(R)+' h='+str(h))
-    # Formula is undefined at r=0, but you can take the limit:
-    if r <= 0:
-        return 4.0*pi*R*R*4.0*eps*(pow((sigma/R), 12.0)
-                               - h*pow((sigma/R), 6.0))
-    xp = sigma/(r+R)
-    xm = sigma/(r-R)
-    term10 = pow(xm, 10.0) - pow(xp, 10.0)
-    term4  = pow(xm, 4.0)  - pow(xp, 4.0)
-    return 4.0*pi*eps*(R/r) * (0.2*term10 - 0.5*h*term4)
-
-def F(r, eps, sigma, R, h):
-    # Formula is undefined at r=0, but you can take the limit:
-    if r <= 0:
-        return 0.0
-    product_term_a = U(r, eps, sigma, R, h) / r
-    ixp = (r+R)/sigma
-    ixm = (r-R)/sigma
-    dix_dr = 1.0/sigma
-    term10 = (10.0/sigma)*(pow(ixm, -11.0) - pow(ixp, -11.0))
-    term4  =  (4.0/sigma)*(pow(ixm, -5.0)  - pow(ixp, -5.0))
-    product_term_b = 4.0*eps*pi*(R/r) * (0.2*term10 - 0.5*h*term4)
-    return product_term_a + product_term_b
-    
-
-class InputError(Exception):
-    """ A generic exception object containing a string for error reporting.
-
-    """
-    def __init__(self, err_msg):
-        self.err_msg = err_msg
-    def __str__(self):
-        return self.err_msg
-    def __repr__(self):
-        return str(self)
-
-if len(sys.argv) < 8:
-    sys.stderr.write("Error: expected 7 arguments:\n"
-                     "\n"
-                     "Usage: "+sys.argv[0]+" epsilon sigma R h rmin rmax N\n\n")
-    sys.exit(-1)
-
-epsilon = float(sys.argv[1])
-sigma   = float(sys.argv[2])
-R       = float(sys.argv[3])
-h       = float(sys.argv[4])
-rmin    = float(sys.argv[5])
-rmax    = float(sys.argv[6])
-N       = int(sys.argv[7])
-
-subtract_Urcut = False
-if len(sys.argv) == 9:
-    subtract_Urcut = True
-rcut    = rmax
-
-for i in range(0,N):
-    r = rmin + i*(rmax-rmin)/(N-1)
-    U_r = U(r, epsilon, sigma, R, h) 
-    F_r = F(r, epsilon, sigma, R, h)
-    if subtract_Urcut:
-        U_r -= U(rcut, epsilon, sigma, R, h)
-        if (r >= rcut) or (i==N-1):
-            U_r = 0.0
-            F_r = 0.0
-    print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/system.lt
deleted file mode 100644
index d8781c26f5..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/system.lt
+++ /dev/null
@@ -1,45 +0,0 @@
-write_once("Data Boundary") {
-  0.0  20.0  xlo xhi
-  0.0  20.0  ylo yhi
-  0.0  20.0  zlo zhi
-}
-
-
-import "chaperonin.lt"
-import "1beadUnfrustrated_variants.lt"
-
-
-chaperinin = new Chaperonin     # (hollow chaperonin, encloses protein)
-protein    = new 1beadUnfolded  # (unfolded conformation, unfrustrated protein)
-
-
-
-# Now define interactions between the "c" atom in the 
-# chaperone and the "B", "L", "N" atoms in the protein:
-
-write_once("In Settings") {
-  pair_coeff @atom:Chaperonin/C @atom:1beadUnfrustrated/B  table  table_chaperonin_h=0.dat CH_H0
-  pair_coeff @atom:Chaperonin/C @atom:1beadUnfrustrated/L  table  table_chaperonin_h=0.dat CH_H0
-  pair_coeff @atom:Chaperonin/C @atom:1beadUnfrustrated/N  table  table_chaperonin_h=0.dat CH_H0
-  # Note: In this example, the chaperone is playing the role of a repulsive wall
-  # (confinement). To use a sticky chaperonin, replace the first line with this:
-  # pair_coeff @atom:Chaperonin/C @atom:1beadUnfrustrated/B  table  table_chaperonin_h=0.475.dat CH_H0.475
-}
-
-
-
-# LAMMPS has many available force field styles (and atom styles). 
-# Here, we pick the ones which work well for this molecular model:
-
-write_once("In Init") {
-  # --- Default options for the "1BeadUnfrustrated" protein model ---
-  # ---            (These can be overridden later.)             ---
-  units           lj
-  atom_style      full
-  bond_style      hybrid harmonic
-  angle_style     hybrid harmonic
-  dihedral_style  hybrid charmm
-  pair_style      hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 table spline 1181
-  pair_modify     mix arithmetic
-  special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
-}
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.475.dat b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.475.dat
deleted file mode 100644
index 675d228a90..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.475.dat
+++ /dev/null
@@ -1,1188 +0,0 @@
-# Interaction between a chaperonin wall and hydrophobic ("B") beads (h=0.475).
-# LAMMPS would crash unless I set the minimum radius to a positive value (not 0)
-
-CH_H0.475
-N 1181 R 0.00000000001 5.9
-
-1 0.00000000001 -0.018422088583 0.0
-2 0.005 -0.0184221525389 2.55824082873e-05
-3 0.01 -0.0184223444081 5.11654127471e-05
-4 0.015 -0.018422664195 7.67496107175e-05
-5 0.02 -0.0184231119071 0.000102335598797
-6 0.025 -0.018423687555 0.000127923973785
-7 0.03 -0.0184243911519 0.000153515332637
-8 0.035 -0.0184252227143 0.000179110272379
-9 0.04 -0.0184261822615 0.000204709390236
-10 0.045 -0.0184272698161 0.000230313283607
-11 0.05 -0.0184284854033 0.000255922550119
-12 0.055 -0.0184298290516 0.000281537787625
-13 0.06 -0.0184313007922 0.000307159594253
-14 0.065 -0.0184329006595 0.000332788568419
-15 0.07 -0.0184346286908 0.000358425308862
-16 0.075 -0.0184364849265 0.000384070414671
-17 0.08 -0.0184384694099 0.000409724485298
-18 0.085 -0.0184405821873 0.000435388120601
-19 0.09 -0.018442823308 0.000461061920867
-20 0.095 -0.0184451928244 0.000486746486835
-21 0.1 -0.0184476907918 0.000512442419724
-22 0.105 -0.0184503172686 0.00053815032126
-23 0.11 -0.018453072316 0.000563870793707
-24 0.115 -0.0184559559985 0.00058960443989
-25 0.12 -0.0184589683834 0.000615351863219
-26 0.125 -0.0184621095411 0.000641113667723
-27 0.13 -0.018465379545 0.000666890458074
-28 0.135 -0.0184687784716 0.000692682839612
-29 0.14 -0.0184723064004 0.000718491418378
-30 0.145 -0.0184759634138 0.000744316801133
-31 0.15 -0.0184797495974 0.000770159595394
-32 0.155 -0.0184836650398 0.000796020409456
-33 0.16 -0.0184877098326 0.000821899852421
-34 0.165 -0.0184918840704 0.000847798534223
-35 0.17 -0.018496187851 0.000873717065662
-36 0.175 -0.0185006212752 0.000899656058423
-37 0.18 -0.0185051844467 0.000925616125112
-38 0.185 -0.0185098774726 0.000951597879278
-39 0.19 -0.0185147004627 0.000977601935442
-40 0.195 -0.0185196535301 0.00100362890913
-41 0.2 -0.018524736791 0.00102967941688
-42 0.205 -0.0185299503645 0.00105575407632
-43 0.21 -0.018535294373 0.00108185350613
-44 0.215 -0.0185407689419 0.00110797832612
-45 0.22 -0.0185463741997 0.00113412915723
-46 0.225 -0.0185521102779 0.00116030662158
-47 0.23 -0.0185579773113 0.00118651134249
-48 0.235 -0.0185639754378 0.00121274394448
-49 0.24 -0.0185701047983 0.00123900505337
-50 0.245 -0.0185763655369 0.00126529529622
-51 0.25 -0.0185827578008 0.00129161530144
-52 0.255 -0.0185892817405 0.00131796569874
-53 0.26 -0.0185959375095 0.00134434711924
-54 0.265 -0.0186027252645 0.00137076019543
-55 0.27 -0.0186096451653 0.00139720556125
-56 0.275 -0.018616697375 0.00142368385209
-57 0.28 -0.0186238820597 0.00145019570482
-58 0.285 -0.018631199389 0.00147674175783
-59 0.29 -0.0186386495354 0.00150332265107
-60 0.295 -0.0186462326747 0.00152993902605
-61 0.3 -0.0186539489859 0.00155659152589
-62 0.305 -0.0186617986512 0.00158328079535
-63 0.31 -0.0186697818562 0.00161000748085
-64 0.315 -0.0186778987894 0.00163677223051
-65 0.32 -0.018686149643 0.00166357569418
-66 0.325 -0.018694534612 0.00169041852345
-67 0.33 -0.0187030538949 0.00171730137172
-68 0.335 -0.0187117076935 0.0017442248942
-69 0.34 -0.0187204962128 0.00177118974793
-70 0.345 -0.018729419661 0.00179819659187
-71 0.35 -0.0187384782498 0.00182524608685
-72 0.355 -0.018747672194 0.00185233889566
-73 0.36 -0.018757001712 0.00187947568307
-74 0.365 -0.0187664670253 0.00190665711585
-75 0.37 -0.0187760683587 0.0019338838628
-76 0.375 -0.0187858059405 0.00196115659479
-77 0.38 -0.0187956800024 0.00198847598479
-78 0.385 -0.0188056907793 0.00201584270792
-79 0.39 -0.0188158385095 0.00204325744145
-80 0.395 -0.0188261234348 0.00207072086484
-81 0.4 -0.0188365458004 0.00209823365979
-82 0.405 -0.0188471058549 0.00212579651027
-83 0.41 -0.0188578038501 0.00215341010252
-84 0.415 -0.0188686400416 0.00218107512514
-85 0.42 -0.0188796146882 0.00220879226907
-86 0.425 -0.0188907280523 0.00223656222766
-87 0.43 -0.0189019803997 0.00226438569667
-88 0.435 -0.0189133719996 0.00229226337435
-89 0.44 -0.0189249031249 0.00232019596142
-90 0.445 -0.0189365740519 0.00234818416114
-91 0.45 -0.0189483850604 0.00237622867935
-92 0.455 -0.0189603364338 0.00240433022447
-93 0.46 -0.0189724284589 0.00243248950756
-94 0.465 -0.0189846614263 0.00246070724235
-95 0.47 -0.0189970356299 0.00248898414528
-96 0.475 -0.0190095513675 0.00251732093553
-97 0.48 -0.0190222089403 0.00254571833504
-98 0.485 -0.0190350086531 0.00257417706858
-99 0.49 -0.0190479508144 0.00260269786377
-100 0.495 -0.0190610357364 0.00263128145108
-101 0.5 -0.0190742637348 0.00265992856393
-102 0.505 -0.0190876351291 0.0026886399387
-103 0.51 -0.0191011502425 0.00271741631474
-104 0.515 -0.0191148094019 0.00274625843445
-105 0.52 -0.0191286129377 0.00277516704329
-106 0.525 -0.0191425611844 0.00280414288981
-107 0.53 -0.0191566544799 0.00283318672573
-108 0.535 -0.0191708931662 0.00286229930593
-109 0.54 -0.0191852775888 0.00289148138852
-110 0.545 -0.0191998080972 0.00292073373487
-111 0.55 -0.0192144850445 0.00295005710962
-112 0.555 -0.0192293087879 0.00297945228079
-113 0.56 -0.0192442796883 0.00300892001972
-114 0.565 -0.0192593981104 0.00303846110121
-115 0.57 -0.0192746644228 0.00306807630348
-116 0.575 -0.0192900789982 0.00309776640827
-117 0.58 -0.0193056422131 0.00312753220084
-118 0.585 -0.0193213544477 0.00315737447002
-119 0.59 -0.0193372160865 0.00318729400826
-120 0.595 -0.0193532275179 0.00321729161167
-121 0.6 -0.0193693891341 0.00324736808004
-122 0.605 -0.0193857013315 0.00327752421692
-123 0.61 -0.0194021645104 0.00330776082963
-124 0.615 -0.0194187790753 0.00333807872931
-125 0.62 -0.0194355454345 0.00336847873097
-126 0.625 -0.0194524640008 0.00339896165353
-127 0.63 -0.0194695351906 0.00342952831985
-128 0.635 -0.0194867594249 0.00346017955681
-129 0.64 -0.0195041371285 0.00349091619529
-130 0.645 -0.0195216687306 0.00352173907028
-131 0.65 -0.0195393546644 0.00355264902089
-132 0.655 -0.0195571953673 0.0035836468904
-133 0.66 -0.0195751912812 0.0036147335263
-134 0.665 -0.019593342852 0.00364590978035
-135 0.67 -0.0196116505298 0.00367717650862
-136 0.675 -0.0196301147693 0.00370853457151
-137 0.68 -0.0196487360292 0.00373998483385
-138 0.685 -0.0196675147727 0.0037715281649
-139 0.69 -0.0196864514674 0.00380316543841
-140 0.695 -0.0197055465851 0.00383489753267
-141 0.7 -0.0197248006022 0.00386672533057
-142 0.705 -0.0197442139994 0.00389864971962
-143 0.71 -0.0197637872619 0.00393067159203
-144 0.715 -0.0197835208793 0.00396279184472
-145 0.72 -0.0198034153458 0.00399501137941
-146 0.725 -0.0198234711601 0.00402733110266
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-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.dat b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.dat
deleted file mode 100644
index 2ad6d7b691..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.dat
+++ /dev/null
@@ -1,1187 +0,0 @@
-# Interaction between a chaperonin wall and hydrophilic beads (type L or N, h=0)
-
-CH_H0
-N 1181 R 0.00000000001 5.9
-
-1 0.00000000001 8.31299178857e-07 0.0
-2 0.005 8.31311879342e-07 -5.08022586688e-09
-3 0.01 8.31349981758e-07 -1.01608369733e-08
-4 0.015 8.31413488996e-07 -1.52422186449e-08
-5 0.02 8.31502405871e-07 -2.03247562721e-08
-6 0.025 8.31616739127e-07 -2.54088353865e-08
-7 0.03 8.31756497437e-07 -3.04948417048e-08
-8 0.035 8.319216914e-07 -3.55831611709e-08
-9 0.04 8.32112333547e-07 -4.06741800058e-08
-10 0.045 8.32328438343e-07 -4.57682847516e-08
-11 0.05 8.32570022183e-07 -5.08658623183e-08
-12 0.055 8.328371034e-07 -5.59673000292e-08
-13 0.06 8.33129702263e-07 -6.10729856679e-08
-14 0.065 8.33447840983e-07 -6.61833075238e-08
-15 0.07 8.33791543713e-07 -7.12986544391e-08
-16 0.075 8.34160836552e-07 -7.64194158551e-08
-17 0.08 8.34555747546e-07 -8.15459818584e-08
-18 0.085 8.34976306696e-07 -8.66787432278e-08
-19 0.09 8.35422545957e-07 -9.18180914814e-08
-20 0.095 8.35894499243e-07 -9.69644189231e-08
-21 0.1 8.36392202433e-07 -1.0211811869e-07
-22 0.105 8.36915693374e-07 -1.07279584798e-07
-23 0.11 8.37465011883e-07 -1.12449212192e-07
-24 0.115 8.38040199757e-07 -1.17627396792e-07
-25 0.12 8.38641300774e-07 -1.22814535539e-07
-26 0.125 8.392683607e-07 -1.28011026445e-07
-27 0.13 8.39921427291e-07 -1.33217268641e-07
-28 0.135 8.40600550305e-07 -1.38433662423e-07
-29 0.14 8.41305781504e-07 -1.43660609303e-07
-30 0.145 8.42037174658e-07 -1.48898512057e-07
-31 0.15 8.42794785557e-07 -1.54147774771e-07
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-984 4.915 1.35696987397 -12.2305473228
-985 4.92 1.41967342364 -12.8565727854
-986 4.925 1.48559432829 -13.5178386065
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-988 4.935 1.62782560432 -14.954894247
-989 4.94 1.70453337214 -15.7354562708
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-999 4.99 2.73575263756 -26.5384127576
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-1102 5.505 3101.57150066 -62094.6002142
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-1123 5.61 33020.3884938 -840790.640792
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-1169 5.84 234843441.663 -14637502185.9
-1170 5.845 322321750.402 -20739806771.4
-1171 5.85 447015573.215 -29724625295.8
-1172 5.855 626879673.777 -43126013542.2
-1173 5.86 889637615.256 -63393728654.1
-1174 5.865 1278749299.07 -94504139730.6
-1175 5.87 1863457472.26 -1.43025428057e+11
-1176 5.875 2756024722.63 -2.20012867219e+11
-1177 5.88 4141916348.74 -3.44455288186e+11
-1178 5.885 6333827617.32 -5.49691352523e+11
-1179 5.89 9870722980.34 -8.95662608449e+11
-1180 5.895 15704145484.1 -1.49296892607e+12
-1181 5.9 25558719893.6 -2.55154000294e+12
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/run.in.min b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/run.in.min
deleted file mode 100644
index fce9843aa8..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/run.in.min
+++ /dev/null
@@ -1,19 +0,0 @@
-# -- Init section --
-
-include system.in.init
-
-# -- Atom definition section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run section --
-
-dump            1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
-
-minimize 1.0e-5 1.0e-7 500 2000
-
-write_restart  system_after_min.rst
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/run.in.nvt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/run.in.nvt
deleted file mode 100644
index 5fb8d71b39..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/run.in.nvt
+++ /dev/null
@@ -1,48 +0,0 @@
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-# I you want to be careful, you can minimize the system first.  (Try using 
-# "run.in.min" and uncomment the read_restart command in this file below.)
-# read_restart system_after_min.rst
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-
-timestep        0.025
-dump            1 all custom 50 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
-# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
-
-# Keep the chaperonin fixed.  Only let the protein move.
-
-fix fxlan proteins langevin 0.39 0.39 1.0 48279
-fix fxnve proteins nve
-
-# Notes:
-# The temperature is in reduced units and is set to 0.39
-# which is the folding temperature for the unfrustrated protein.
-# The inverse-damping-rate "damp" (which has units of time) is set to 1.0,
-# as it was in the paper.  (Hopefully folding times should be similar.)
-# (See http://lammps.sandia.gov/doc/fix_langevin.html)
-
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo_modify   norm no  #(report total energy not energy / num_atoms)
-thermo          50     #(time interval for printing out "thermo" data)
-
-#restart         100000000  restart_nvt
-
-run		5000
-
-write_restart  system_after_nvt.rst
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/README.TXT b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/README.TXT
deleted file mode 100644
index b2770e3e3d..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/README.TXT
+++ /dev/null
@@ -1,27 +0,0 @@
-# This directory demonstrates how to run a short simulation of 
-# the "unfrustrated" coarse-grained protein model used in:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# (http://www.pnas.org/content/101/36/13192)
-#
-# During this short simulation (run.in.nvt) the protein evolves 
-# from an unfolded initial conformation to the folded state.
-#
-# -------- REQUIREMENTS: ---------
-# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# 2) It also may require additional features and bug fixes for LAMMPS.
-#   be sure to download and copy the "additional_lammps_code" from 
-#   http://moltemplate.org     (upper-left corner menu)
-# 3) Unpack it
-# 4) copy the .cpp and .h files to the src folding of your lammps installation.
-# 5) Compile LAMMPS.
-
--------------
-Instructions on how to build LAMMPS input files and 
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step2)
-README_run.sh
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/README_run.sh b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/README_run.sh
deleted file mode 100755
index 45bd2d451d..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/README_run.sh
+++ /dev/null
@@ -1,31 +0,0 @@
-# You would probably run lammps this way:
-#
-# lmp_ubuntu -i run.in.nvt
-
-# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer
-# to the input scripts & data files you created earlier when you ran moltemplate
-# system.in.init, system.in.settings, system.data
-
-
-
-
-# -----------------------------------
-
-
-
-LAMMPS_COMMAND="lmp_ubuntu"
-
-# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
-# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary.
-
-# Run lammps using the following 3 commands:
-
-"$LAMMPS_COMMAND" -i run.in.min    # minimize         (OPTIONAL)
-"$LAMMPS_COMMAND" -i run.in.nvt    # production run
-
-# Alternately, if you have MPI installed, try something like this:
-
-#NUMPROCS=4
-#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min    # minimize  (OPTIONAL)
-#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt    # production run
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/README_setup.sh b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/README_setup.sh
deleted file mode 100755
index cb3196cf8a..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/README_setup.sh
+++ /dev/null
@@ -1,23 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh -overlay-dihdedrals system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/README_visualize.txt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/images/for_visualization/psf_file_created_by_topotools/system.psf
deleted file mode 100644
index 1470af4bc1..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/images/for_visualization/psf_file_created_by_topotools/system.psf
+++ /dev/null
@@ -1,97 +0,0 @@
-PSF
-
-       1 !NTITLE
- REMARKS VMD generated structure x-plor psf file
-
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-       2      1         1    1      0.000000        1.0000           0
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-      26      1         1    1      0.000000        1.0000           0
-      27      1         2    2      0.000000        1.0000           0
-
-      26 !NBOND: bonds
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-       5       6       6       7       7       8       8       9
-       9      10      10      11      11      12      12      13
-      13      14      14      15      15      16      16      17
-      17      18      18      19      19      20      20      21
-      21      22      22      23      23      24      24      25
-      25      26      26      27
-
-      25 !NTHETA: angles
-      13      14      15       7       8       9       6       7       8
-      16      17      18      15      16      17       2       3       4
-       4       5       6       9      10      11      11      12      13
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-      10      11      12      12      13      14      25      26      27
-       5       6       7       8       9      10      17      18      19
-      18      19      20      22      23      24      21      22      23
-      19      20      21      20      21      22      23      24      25
-      24      25      26
-
-      43 !NPHI: dihedrals
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-       2       3       4       5       2       3       4       5
-       3       4       5       6       3       4       5       6
-       4       5       6       7       4       5       6       7
-       5       6       7       8       6       7       8       9
-       7       8       9      10       8       9      10      11
-       8       9      10      11       9      10      11      12
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-      15      16      17      18      16      17      18      19
-      16      17      18      19      17      18      19      20
-      17      18      19      20      18      19      20      21
-      18      19      20      21      19      20      21      22
-      19      20      21      22      20      21      22      23
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-      22      23      24      25      23      24      25      26
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-      24      25      26      27
-
-       0 !NIMPHI: impropers
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-
-       0 !NDON: donors
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-
-       0 !NACC: acceptors
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-
-       0 !NNB
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-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0
-
-       1       0 !NGRP
-       0       0       0
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/images/unfrustrated_t=0tau_LR.jpg b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/images/unfrustrated_t=0tau_LR.jpg
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diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated.lt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated.lt
deleted file mode 100644
index 0dc1f5dd05..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated.lt
+++ /dev/null
@@ -1,255 +0,0 @@
-# This file defines a pair of coarse-grained protein models used in:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# (http://www.pnas.org/content/101/36/13192)
-
-
-1beadUnfrustrated {
-
-  # Note: the "unfrustrated" model is kind of funny looking.  (My apologies.)
-
-  # There are 3 atom types (referred to above as B, L, and N)
-  # Define their masses:
-
-  write_once("Data Masses") {
-    @atom:B   1.0
-    @atom:L   1.0
-    @atom:N   1.0
-  }
-
-  # AtomID  MoleculeID  AtomType  Charge   X        Y         Z
-
-  write("Data Atoms") {
-    $atom:a1  $mol  @atom:L  0.0   -1.3969548 1.7525716 -0.28565118
-    $atom:a2  $mol  @atom:B  0.0   -0.66847917 1.0738923 -0.39651074
-    $atom:a3  $mol  @atom:L  0.0   -0.16610379 1.0893417 0.44519456
-    $atom:a4  $mol  @atom:B  0.0   0.42244126 0.35006314 0.15979926
-    $atom:a5  $mol  @atom:L  0.0   1.2844393 0.55103218 0.64505356
-    $atom:a6  $mol  @atom:N  0.0   1.9703715 0.37775946 -0.05267634
-    $atom:a7  $mol  @atom:N  0.0   2.574926 -0.30399114 0.34330503
-    $atom:a8  $mol  @atom:N  0.0   2.029546 -1.1256647 0.19829852
-    $atom:a9  $mol  @atom:B  0.0   1.0936146 -0.76054936 0.1043528
-    $atom:a10 $mol  @atom:L  0.0   0.74888247 -0.81165991 1.0334863
-    $atom:a11 $mol  @atom:B  0.0   -0.069536333 -0.26815389 0.94356636
-    $atom:a12 $mol  @atom:L  0.0   -0.65671052 -0.522532 1.7113065
-    $atom:a13 $mol  @atom:N  0.0   -1.5278507 -0.10774689 1.4611921
-    $atom:a14 $mol  @atom:L  0.0   -2.1958878 -0.8403146 1.5521738
-    $atom:a15 $mol  @atom:N  0.0   -2.6058074 -0.86553455 0.64397232
-    $atom:a16 $mol  @atom:N  0.0   -1.8447588 -1.1286421 0.042924693
-    $atom:a17 $mol  @atom:N  0.0   -1.5328721 -0.28576244 -0.40564841
-    $atom:a18 $mol  @atom:B  0.0   -0.69593879 0.027664412 0.064884008
-    $atom:a19 $mol  @atom:B  0.0   0.0026517494 -0.66355162 -0.11470678
-    $atom:a20 $mol  @atom:L  0.0   -0.35479285 -1.2282381 -0.86455878
-    $atom:a21 $mol  @atom:L  0.0   -0.60202976 -0.47829758 -1.4411001
-    $atom:a22 $mol  @atom:B  0.0   -0.14616501 0.20157397 -0.87098365
-    $atom:a23 $mol  @atom:B  0.0   0.7755198 -0.14153019 -0.76838748
-    $atom:a24 $mol  @atom:L  0.0   1.2465693 0.19738595 -1.5794731
-    $atom:a25 $mol  @atom:L  0.0   0.77604792 1.0612244 -1.637442
-    $atom:a26 $mol  @atom:B  0.0   0.44801303 1.1110219 -0.6900789
-    $atom:a27 $mol  @atom:L  0.0   1.0908651 1.7386382 -0.24229241
-  }
-
-  # bond-ID   bond-Type       atom-ID  atom-ID
-
-  write("Data Bonds") {
-    $bond:b1 @bond:backbone  $atom:a1 $atom:a2
-    $bond:b2 @bond:backbone  $atom:a2 $atom:a3
-    $bond:b3 @bond:backbone  $atom:a3 $atom:a4
-    $bond:b4 @bond:backbone  $atom:a4 $atom:a5
-    $bond:b5 @bond:backbone  $atom:a5 $atom:a6
-    $bond:b6 @bond:backbone  $atom:a6 $atom:a7
-    $bond:b7 @bond:backbone  $atom:a7 $atom:a8
-    $bond:b8 @bond:backbone  $atom:a8 $atom:a9
-    $bond:b9 @bond:backbone  $atom:a9 $atom:a10
-    $bond:b10 @bond:backbone  $atom:a10 $atom:a11
-    $bond:b11 @bond:backbone  $atom:a11 $atom:a12
-    $bond:b12 @bond:backbone  $atom:a12 $atom:a13
-    $bond:b13 @bond:backbone  $atom:a13 $atom:a14
-    $bond:b14 @bond:backbone  $atom:a14 $atom:a15
-    $bond:b15 @bond:backbone  $atom:a15 $atom:a16
-    $bond:b16 @bond:backbone  $atom:a16 $atom:a17
-    $bond:b17 @bond:backbone  $atom:a17 $atom:a18
-    $bond:b18 @bond:backbone  $atom:a18 $atom:a19
-    $bond:b19 @bond:backbone  $atom:a19 $atom:a20
-    $bond:b20 @bond:backbone  $atom:a20 $atom:a21
-    $bond:b21 @bond:backbone  $atom:a21 $atom:a22
-    $bond:b22 @bond:backbone  $atom:a22 $atom:a23
-    $bond:b23 @bond:backbone  $atom:a23 $atom:a24
-    $bond:b24 @bond:backbone  $atom:a24 $atom:a25
-    $bond:b25 @bond:backbone  $atom:a25 $atom:a26
-    $bond:b26 @bond:backbone  $atom:a26 $atom:a27
-  }
-
-  # (3-body) Angles are specified below
-
-  # (4-body) Dihedrals must be defined explicitly for every quartet of atoms.
-  #          (These interactions are not determined by atom type.)
-  #
-  #          Note that some quartets of atoms are listed because their
-  #          potentials contain multiple terms in the Fourier expansion.
-  #          (IE. multiple cosines... Be sure to use "-overlay-dihedrals"!)
-  #
-  # dihedral-ID   dihedral-Type    atom-ID  atom-ID  atom-ID  atom-ID
-
-  write("Data Dihedrals") {
-    $dihedral:d1a @dihedral:beta1  $atom:a1 $atom:a2 $atom:a3 $atom:a4
-    $dihedral:d1b @dihedral:beta2  $atom:a1 $atom:a2 $atom:a3 $atom:a4
-    $dihedral:d2a @dihedral:beta1  $atom:a2 $atom:a3 $atom:a4 $atom:a5
-    $dihedral:d2b @dihedral:beta2  $atom:a2 $atom:a3 $atom:a4 $atom:a5
-    $dihedral:d3a @dihedral:beta1  $atom:a3 $atom:a4 $atom:a5 $atom:a6
-    $dihedral:d3b @dihedral:beta2  $atom:a3 $atom:a4 $atom:a5 $atom:a6
-    $dihedral:d4a @dihedral:beta1  $atom:a4 $atom:a5 $atom:a6 $atom:a7
-    $dihedral:d4b @dihedral:beta2  $atom:a4 $atom:a5 $atom:a6 $atom:a7
-    $dihedral:d5  @dihedral:turn1  $atom:a5 $atom:a6 $atom:a7 $atom:a8
-    $dihedral:d6  @dihedral:turn2  $atom:a6 $atom:a7 $atom:a8 $atom:a9
-    $dihedral:d7  @dihedral:turn3  $atom:a7 $atom:a8 $atom:a9 $atom:a10
-    $dihedral:d8a @dihedral:beta1  $atom:a8 $atom:a9 $atom:a10 $atom:a11
-    $dihedral:d8b @dihedral:beta2  $atom:a8 $atom:a9 $atom:a10 $atom:a11
-    $dihedral:d9a @dihedral:beta1  $atom:a9 $atom:a10 $atom:a11 $atom:a12
-    $dihedral:d9b @dihedral:beta2  $atom:a9 $atom:a10 $atom:a11 $atom:a12
-    $dihedral:d10a @dihedral:beta1  $atom:a10 $atom:a11 $atom:a12 $atom:a13
-    $dihedral:d10b @dihedral:beta2  $atom:a10 $atom:a11 $atom:a12 $atom:a13
-    $dihedral:d11a @dihedral:beta1  $atom:a11 $atom:a12 $atom:a13 $atom:a14
-    $dihedral:d11b @dihedral:beta2  $atom:a11 $atom:a12 $atom:a13 $atom:a14
-    $dihedral:d12a @dihedral:beta1  $atom:a12 $atom:a13 $atom:a14 $atom:a15
-    $dihedral:d12b @dihedral:beta2  $atom:a12 $atom:a13 $atom:a14 $atom:a15
-    $dihedral:d13  @dihedral:turn4  $atom:a13 $atom:a14 $atom:a15 $atom:a16
-    $dihedral:d14  @dihedral:turn5  $atom:a14 $atom:a15 $atom:a16 $atom:a17
-    $dihedral:d15a @dihedral:alpha1  $atom:a15 $atom:a16 $atom:a17 $atom:a18
-    $dihedral:d15b @dihedral:alpha2  $atom:a15 $atom:a16 $atom:a17 $atom:a18
-    $dihedral:d16a @dihedral:alpha1  $atom:a16 $atom:a17 $atom:a18 $atom:a19
-    $dihedral:d16b @dihedral:alpha2  $atom:a16 $atom:a17 $atom:a18 $atom:a19
-    $dihedral:d17a @dihedral:alpha1  $atom:a17 $atom:a18 $atom:a19 $atom:a20
-    $dihedral:d17b @dihedral:alpha2  $atom:a17 $atom:a18 $atom:a19 $atom:a20
-    $dihedral:d18a @dihedral:alpha1  $atom:a18 $atom:a19 $atom:a20 $atom:a21
-    $dihedral:d18b @dihedral:alpha2  $atom:a18 $atom:a19 $atom:a20 $atom:a21
-    $dihedral:d19a @dihedral:alpha1  $atom:a19 $atom:a20 $atom:a21 $atom:a22
-    $dihedral:d19b @dihedral:alpha2  $atom:a19 $atom:a20 $atom:a21 $atom:a22
-    $dihedral:d20a @dihedral:alpha1  $atom:a20 $atom:a21 $atom:a22 $atom:a23
-    $dihedral:d20b @dihedral:alpha2  $atom:a20 $atom:a21 $atom:a22 $atom:a23
-    $dihedral:d21a @dihedral:alpha1  $atom:a21 $atom:a22 $atom:a23 $atom:a24
-    $dihedral:d21b @dihedral:alpha2  $atom:a21 $atom:a22 $atom:a23 $atom:a24
-    $dihedral:d22a @dihedral:alpha1  $atom:a22 $atom:a23 $atom:a24 $atom:a25
-    $dihedral:d22b @dihedral:alpha2  $atom:a22 $atom:a23 $atom:a24 $atom:a25
-    $dihedral:d23a @dihedral:alpha1  $atom:a23 $atom:a24 $atom:a25 $atom:a26
-    $dihedral:d23b @dihedral:alpha2  $atom:a23 $atom:a24 $atom:a25 $atom:a26
-    $dihedral:d24a @dihedral:alpha1  $atom:a24 $atom:a25 $atom:a26 $atom:a27
-    $dihedral:d24b @dihedral:alpha2  $atom:a24 $atom:a25 $atom:a26 $atom:a27
-  }
-
-  # All consecutively bonded triplets of atoms same 3-body bond-angle 
-  # interaction parameters.  Of coarse, we could specify them all explicitly
-  # (as we did for the dihedrals above), but I wanted to show how to specify
-  # angles by atom type instead.  (You can do this for dihedrals & impropers
-  # also.)
-
-  #     angle-Type     atom-Type  atom-Type  atom-Type   bond-Type bond-Type
-
-  write_once("Data Angles By Type") {
-    @angle:backbone @atom:* @atom:* @atom:*  @bond:* @bond:*
-  }
-
-  # (The "*" is a wildcard character.  I use "*" to denote any atom-type or
-  #  bond-type which is defined within the current namespace: 1beadUnfrustrated)
-
-
-  # 2-body (non-bonded) interactions:
-  #
-  #   Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6)
-  #
-  #              i       j           pairstylename             eps      sig K L
-  #
-  write_once("In Settings") {
-    pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0          1.0 1 -1
-    pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0
-    pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0
-    pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1
-    pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25         1.0 1 0
-    pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0
-  }
-
-
-  # 2-body (bonded) interactions:
-  #
-  #   Ubond(r) = (k/2)*(r-0)^2
-  #
-  #   The corresponding command is:
-  #
-  #                  bond-Type   bondstylename     k    r0
-
-  write_once("In Settings") {
-    bond_coeff     @bond:backbone   harmonic    100.0  1.0
-  }
-
-  # 3-body interactions in this example are listed by atomType and bondType
-  # The atomIDs involved are determined automatically.  The forumula used is:
-  #
-  # Uangle(theta) = (k/2)*(theta-theta0)^2   
-  #     (k in kcal/mol/rad^2, theta0 in degrees)
-  #
-  #                 angle-Type   anglestylename    k         theta0
-
-  write_once("In Settings") {
-    angle_coeff    @angle:backbone  harmonic   13.3333333333  105.0
-  }
-
-  # 4-body interactions in this example are listed by atomType and bondType
-  # The atomIDs involved are determined automatically.  The forumula used is:
-  #
-  # Udihedral(phi) = K * (1 + cos(n*phi - d))
-  #
-  #     The d parameter is in degrees, K is in kcal/mol/rad^2.
-  #
-  # The corresponding command is:
-  #
-  # dihedral_coeff dihedralType   dihedralstylename  K  n   d   w
-  #    ("w" is the weight for 1-4 pair interactions, which we set to 0)
-
-  # NOTE: Currently, dihedral_coeff charmm does not allow non-integer d 
-  #       parameters.  I'm hoping this will be fixed eventually.
-
-  write_once("In Settings") {
-    # Correct version:
-    #dihedral_coeff @dihedral:alpha1  charmm  -1.5   1  57.2957795   0.0
-    # Replacing with
-    dihedral_coeff @dihedral:alpha1  charmm  -1.5    1  57           0.0
-    # Correct version:
-    #dihedral_coeff @dihedral:alpha2  charmm   0.375 2  114.591559   0.0
-    # Replacing with
-    dihedral_coeff @dihedral:alpha2  charmm   0.375  2  115          0.0
-    dihedral_coeff @dihedral:beta1   charmm  -1.5    1  180          0.0
-    dihedral_coeff @dihedral:beta2   charmm   0.375  2  360          0.0
-    dihedral_coeff @dihedral:turn1   charmm  -3.0    1   90          0.0
-    # Correct version:
-    # dihedral_coeff @dihedral:turn2   charmm  -3.0  1  11.4591559   0.0
-    # Replacing with
-    dihedral_coeff @dihedral:turn2   charmm  -3.0    1  11           0.0
-    dihedral_coeff @dihedral:turn3   charmm  -3.0    1 -90           0.0
-    dihedral_coeff @dihedral:turn4   charmm   0.0    1   0           0.0
-    dihedral_coeff @dihedral:turn5   charmm   0.0    1   0           0.0
-  }
-
-  write_once("In Settings") {
-    # Optional: define the atoms in the "proteins" group
-    group proteins type @atom:B
-    group proteins type @atom:L
-    group proteins type @atom:N
-  }
-
-  # LAMMPS has many available force field styles (and atom styles). 
-  # Here, we pick the ones which work well for this molecular model:
-
-  write_once("In Init") {
-    # --- Default options for the "1BeadUnfrustrated" protein model ---
-    # ---             (These can be overridden later.)              ---
-    units           lj
-    atom_style      full
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid charmm
-    pair_style      hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
-  }
-
-} # 1beadUnfrustrated
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated_variants.lt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated_variants.lt
deleted file mode 100644
index cbc8fe217c..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated_variants.lt
+++ /dev/null
@@ -1,45 +0,0 @@
-import "1beadUnfrustrated.lt"
-
-
-# Alternate starting conformation (same molecule):
-
-
-1beadUnfolded inherits 1beadUnfrustrated {
-
-  # This molecule "inherits" all of its features from "1beadUnfrustrated"
-  # Here we override the atomic positions with new coordinates:
-
-  #  AtomID MoleculeID AtomType Charge   X        Y         Z
-
-  write("Data Atoms") {
-    $atom:a1   $mol   @atom:L    0.0    -2.4      1.7      -0.0
-    $atom:a2   $mol   @atom:B    0.0    -1.8      1.7       0.8
-    $atom:a3   $mol   @atom:L    0.0    -1.2      2.5       0.8
-    $atom:a4   $mol   @atom:B    0.0    -0.6      2.5      -0.0
-    $atom:a5   $mol   @atom:L    0.0     0.0      1.7      -0.0
-    $atom:a6   $mol   @atom:B    0.0     0.6      1.7       0.8
-    $atom:a7   $mol   @atom:N    0.0     1.2      2.5       0.8
-    $atom:a8   $mol   @atom:N    0.0     1.8      2.5      -0.0
-    $atom:a9   $mol   @atom:B    0.0     2.4      1.7      -0.0
-    $atom:a10  $mol   @atom:L    0.0     3.0      1.7      -0.8
-    $atom:a11  $mol   @atom:B    0.0     3.0      0.7      -0.8
-    $atom:a12  $mol   @atom:L    0.0     3.0      0.1      -0.0
-    $atom:a13  $mol   @atom:B    0.0     3.8     -0.5      -0.0
-    $atom:a14  $mol   @atom:L    0.0     3.8     -1.1      -0.8
-    $atom:a15  $mol   @atom:N    0.0     3.0     -1.7      -0.8
-    $atom:a16  $mol   @atom:N    0.0     3.0     -1.7       0.2
-    $atom:a17  $mol   @atom:N    0.0     2.4     -2.5       0.2
-    $atom:a18  $mol   @atom:B    0.0     1.8     -2.5      -0.6
-    $atom:a19  $mol   @atom:B    0.0     1.2     -1.7      -0.6
-    $atom:a20  $mol   @atom:L    0.0     0.6     -1.7       0.2
-    $atom:a21  $mol   @atom:L    0.0    -0.0     -2.5       0.2
-    $atom:a22  $mol   @atom:B    0.0    -0.6     -2.5      -0.6
-    $atom:a23  $mol   @atom:B    0.0    -1.2     -1.7      -0.6
-    $atom:a24  $mol   @atom:L    0.0    -1.8     -1.7       0.2
-    $atom:a25  $mol   @atom:L    0.0    -2.4     -2.5       0.2
-    $atom:a26  $mol   @atom:B    0.0    -3.0     -2.5      -0.6
-    $atom:a27  $mol   @atom:L    0.0    -3.6     -1.7      -0.6
-  }
-
-} # 1beadUnfolded
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/system.lt
deleted file mode 100644
index 5ebe6efb88..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/system.lt
+++ /dev/null
@@ -1,11 +0,0 @@
-import "1beadUnfrustrated_variants.lt"
-
-
-protein = new 1beadUnfolded   # (unfolded conformation, unfrustrated protein)
-
-
-write_once("Data Boundary") {
-  0.0  27.0  xlo xhi
-  0.0  27.0  ylo yhi
-  0.0  27.0  zlo zhi
-}
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.min b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.min
deleted file mode 100644
index fce9843aa8..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.min
+++ /dev/null
@@ -1,19 +0,0 @@
-# -- Init section --
-
-include system.in.init
-
-# -- Atom definition section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run section --
-
-dump            1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
-
-minimize 1.0e-5 1.0e-7 500 2000
-
-write_restart  system_after_min.rst
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.nvt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.nvt
deleted file mode 100644
index a831a97b4a..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.nvt
+++ /dev/null
@@ -1,46 +0,0 @@
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-# I you want to be careful, you can minimize the system first.  (Try using 
-# "run.in.min" and uncomment the read_restart command in this file below.)
-# read_restart system_after_min.rst
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-
-timestep        0.025
-dump            1 all custom 50 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
-# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
-
-fix fxlan all langevin 0.39 0.39 1.0 48279
-fix fxnve all nve
-
-# Notes:
-# The temperature is in reduced units and is set to 0.39
-# which is the folding temperature for the unfrustrated protein.
-# The inverse-damping-rate "damp" (which has units of time) is set to 1.0,
-# as it was in the paper.  (Hopefully folding times should be similar.)
-# (See http://lammps.sandia.gov/doc/fix_langevin.html)
-
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo_modify   norm no  #(report total energy not energy / num_atoms)
-thermo          50     #(time interval for printing out "thermo" data)
-
-#restart         100000000  restart_nvt
-
-run		8000
-
-write_restart  system_after_nvt.rst
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/README.TXT b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/README.TXT
deleted file mode 100644
index eda6a1ca22..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/README.TXT
+++ /dev/null
@@ -1,44 +0,0 @@
-# -------- REQUIREMENTS: ---------
-# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# 2) It also may require additional features and bug fixes for LAMMPS.
-#   be sure to download and copy the "additional_lammps_code" from 
-#   http://moltemplate.org     (upper-left corner menu)
-# 3) Unpack it
-# 4) copy the .cpp and .h files to the src folding of your lammps installation.
-# 5) Compile LAMMPS.
-
-This is an example of a very simple coarse-grained protein.
-
-This example contains a 1-bead (C-alpha model) representation of the
-"unfrustrated" 4-helix bundle model used in this paper:
-G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010)
-
-In this model, there are three atom-types (bead-types), H, L, and N
-representing one amino-acid each.  The "H" beads represent the hydrophobic
-amino acids, and are attracted to eachother with a strength of "1.0" 
-(in dimensionless units of "epsilon").  The "L" and "N" atoms are
-hydrophilic and purely repulsive, and only differ in their secondary-structure
-propensity (ie their dihedral parameters).
-
-The dihedral-interaction is bi-stable with two deep local minima (corresponding
-to helix-like and sheet-like secondary structure).  You can adjust the bias 
-in favor of one minima or another by modifying the angle-shift parameter in 
-the appropriate "dihedral_coeff" command in the other .lt file.
-
-A definition for the 4-sheet beta-barell protein model is also included.
-If you want to simulate that molecule instead, then edit the "system.lt"
-file (in the "moltemplate_files" subdirectory), and replace this line:
-prot = new 4HelixBundle
-   with
-prot = new 4SheetBundle
-
--------------
-Instructions on how to build LAMMPS input files and 
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step2)
-README_run.sh
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/README_run.sh b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/README_run.sh
deleted file mode 100755
index 45bd2d451d..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/README_run.sh
+++ /dev/null
@@ -1,31 +0,0 @@
-# You would probably run lammps this way:
-#
-# lmp_ubuntu -i run.in.nvt
-
-# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer
-# to the input scripts & data files you created earlier when you ran moltemplate
-# system.in.init, system.in.settings, system.data
-
-
-
-
-# -----------------------------------
-
-
-
-LAMMPS_COMMAND="lmp_ubuntu"
-
-# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
-# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary.
-
-# Run lammps using the following 3 commands:
-
-"$LAMMPS_COMMAND" -i run.in.min    # minimize         (OPTIONAL)
-"$LAMMPS_COMMAND" -i run.in.nvt    # production run
-
-# Alternately, if you have MPI installed, try something like this:
-
-#NUMPROCS=4
-#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min    # minimize  (OPTIONAL)
-#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt    # production run
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/README_setup.sh b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/README_setup.sh
deleted file mode 100755
index cb3196cf8a..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/README_setup.sh
+++ /dev/null
@@ -1,23 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh -overlay-dihdedrals system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/README_visualize.txt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/images/4HelixBundle_t=0.jpg b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/images/4HelixBundle_t=0.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/images/for_visualization/psf_file_created_by_topotools/system.psf
deleted file mode 100644
index de47509ed4..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/images/for_visualization/psf_file_created_by_topotools/system.psf
+++ /dev/null
@@ -1,214 +0,0 @@
-PSF
-
-       1 !NTITLE
- REMARKS VMD generated structure x-plor psf file
-
-      73 !NATOM
-       1      1         1    1      0.000000        1.0000           0
-       2      1         1    1      0.000000        1.0000           0
-       3      1         2    2      0.000000        1.0000           0
-       4      1         2    2      0.000000        1.0000           0
-       5      1         1    1      0.000000        1.0000           0
-       6      1         1    1      0.000000        1.0000           0
-       7      1         2    2      0.000000        1.0000           0
-       8      1         2    2      0.000000        1.0000           0
-       9      1         1    1      0.000000        1.0000           0
-      10      1         1    1      0.000000        1.0000           0
-      11      1         2    2      0.000000        1.0000           0
-      12      1         2    2      0.000000        1.0000           0
-      13      1         1    1      0.000000        1.0000           0
-      14      1         1    1      0.000000        1.0000           0
-      15      1         2    2      0.000000        1.0000           0
-      16      1         2    2      0.000000        1.0000           0
-      17      1         1    1      0.000000        1.0000           0
-      18      1         1    1      0.000000        1.0000           0
-      19      1         2    2      0.000000        1.0000           0
-      20      1         2    2      0.000000        1.0000           0
-      21      1         1    1      0.000000        1.0000           0
-      22      1         1    1      0.000000        1.0000           0
-      23      1         2    2      0.000000        1.0000           0
-      24      1         2    2      0.000000        1.0000           0
-      25      1         1    1      0.000000        1.0000           0
-      26      1         1    1      0.000000        1.0000           0
-      27      1         2    2      0.000000        1.0000           0
-      28      1         2    2      0.000000        1.0000           0
-      29      1         1    1      0.000000        1.0000           0
-      30      1         1    1      0.000000        1.0000           0
-      31      1         2    2      0.000000        1.0000           0
-      32      1         2    2      0.000000        1.0000           0
-      33      1         1    1      0.000000        1.0000           0
-      34      1         1    1      0.000000        1.0000           0
-      35      1         2    2      0.000000        1.0000           0
-      36      1         2    2      0.000000        1.0000           0
-      37      1         1    1      0.000000        1.0000           0
-      38      1         1    1      0.000000        1.0000           0
-      39      1         2    2      0.000000        1.0000           0
-      40      1         2    2      0.000000        1.0000           0
-      41      1         1    1      0.000000        1.0000           0
-      42      1         1    1      0.000000        1.0000           0
-      43      1         2    2      0.000000        1.0000           0
-      44      1         2    2      0.000000        1.0000           0
-      45      1         1    1      0.000000        1.0000           0
-      46      1         1    1      0.000000        1.0000           0
-      47      1         2    2      0.000000        1.0000           0
-      48      1         2    2      0.000000        1.0000           0
-      49      1         1    1      0.000000        1.0000           0
-      50      1         1    1      0.000000        1.0000           0
-      51      1         2    2      0.000000        1.0000           0
-      52      1         2    2      0.000000        1.0000           0
-      53      1         1    1      0.000000        1.0000           0
-      54      1         1    1      0.000000        1.0000           0
-      55      1         2    2      0.000000        1.0000           0
-      56      1         2    2      0.000000        1.0000           0
-      57      1         1    1      0.000000        1.0000           0
-      58      1         1    1      0.000000        1.0000           0
-      59      1         2    2      0.000000        1.0000           0
-      60      1         2    2      0.000000        1.0000           0
-      61      1         1    1      0.000000        1.0000           0
-      62      1         1    1      0.000000        1.0000           0
-      63      1         2    2      0.000000        1.0000           0
-      64      1         2    2      0.000000        1.0000           0
-      65      1         3    3      0.000000        1.0000           0
-      66      1         3    3      0.000000        1.0000           0
-      67      1         3    3      0.000000        1.0000           0
-      68      1         3    3      0.000000        1.0000           0
-      69      1         3    3      0.000000        1.0000           0
-      70      1         3    3      0.000000        1.0000           0
-      71      1         3    3      0.000000        1.0000           0
-      72      1         3    3      0.000000        1.0000           0
-      73      1         3    3      0.000000        1.0000           0
-
-      72 !NBOND: bonds
-       1       2       2       3       3       4       4       5
-       5       6       6       7       7       8       8       9
-       9      10      10      11      11      12      12      13
-      13      14      14      15      15      16      16      65
-      17      18      17      70      18      19      19      20
-      20      21      21      22      22      23      23      24
-      24      25      25      26      26      27      27      28
-      28      29      29      30      30      31      31      32
-      32      67      33      34      33      68      34      35
-      35      36      36      37      37      38      38      39
-      39      40      40      41      41      42      42      43
-      43      44      44      45      45      46      46      47
-      47      48      48      71      49      50      50      51
-      51      52      52      53      53      54      54      55
-      55      56      56      57      57      58      58      59
-      59      60      60      61      61      62      62      63
-      63      64      64      73      65      66      66      67
-      68      69      69      70      71      72      72      73
-
-      71 !NTHETA: angles
-      16      65      66      32      67      66      48      71      72
-      64      73      72       2       3       4       3       4       5
-       6       7       8       7       8       9      10      11      12
-      11      12      13      14      15      16      18      19      20
-      19      20      21      22      23      24      23      24      25
-      26      27      28      27      28      29      30      31      32
-      34      35      36      35      36      37      38      39      40
-      39      40      41      42      43      44      43      44      45
-      46      47      48      50      51      52      51      52      53
-      54      55      56      55      56      57      58      59      60
-      59      60      61      62      63      64      15      16      65
-      31      32      67      47      48      71      63      64      73
-      34      33      68      18      17      70       1       2       3
-       4       5       6       5       6       7       8       9      10
-       9      10      11      12      13      14      13      14      15
-      17      18      19      20      21      22      21      22      23
-      24      25      26      25      26      27      28      29      30
-      29      30      31      33      34      35      36      37      38
-      37      38      39      40      41      42      41      42      43
-      44      45      46      45      46      47      49      50      51
-      52      53      54      53      54      55      56      57      58
-      57      58      59      60      61      62      61      62      63
-      17      70      69      33      68      69      65      66      67
-      68      69      70      71      72      73
-
-     122 !NPHI: dihedrals
-       4       5       6       7       8       9      10      11
-      12      13      14      15      20      21      22      23
-      24      25      26      27      28      29      30      31
-      36      37      38      39      40      41      42      43
-      44      45      46      47      52      53      54      55
-      56      57      58      59      60      61      62      63
-       2       3       4       5       6       7       8       9
-      10      11      12      13      18      19      20      21
-      22      23      24      25      26      27      28      29
-      34      35      36      37      38      39      40      41
-      42      43      44      45      50      51      52      53
-      54      55      56      57      58      59      60      61
-       3       4       5       6       1       2       3       4
-       7       8       9      10       5       6       7       8
-      11      12      13      14       9      10      11      12
-      13      14      15      16      19      20      21      22
-      17      18      19      20      23      24      25      26
-      21      22      23      24      27      28      29      30
-      25      26      27      28      29      30      31      32
-      35      36      37      38      33      34      35      36
-      39      40      41      42      37      38      39      40
-      43      44      45      46      41      42      43      44
-      45      46      47      48      51      52      53      54
-      49      50      51      52      55      56      57      58
-      53      54      55      56      59      60      61      62
-      57      58      59      60      61      62      63      64
-       4       5       6       7       8       9      10      11
-      12      13      14      15      20      21      22      23
-      24      25      26      27      28      29      30      31
-      36      37      38      39      40      41      42      43
-      44      45      46      47      52      53      54      55
-      56      57      58      59      60      61      62      63
-       2       3       4       5       6       7       8       9
-      10      11      12      13      18      19      20      21
-      22      23      24      25      26      27      28      29
-      34      35      36      37      38      39      40      41
-      42      43      44      45      50      51      52      53
-      54      55      56      57      58      59      60      61
-       3       4       5       6       1       2       3       4
-       7       8       9      10       5       6       7       8
-      11      12      13      14       9      10      11      12
-      13      14      15      16      19      20      21      22
-      17      18      19      20      23      24      25      26
-      21      22      23      24      27      28      29      30
-      25      26      27      28      29      30      31      32
-      35      36      37      38      33      34      35      36
-      39      40      41      42      37      38      39      40
-      43      44      45      46      41      42      43      44
-      45      46      47      48      51      52      53      54
-      49      50      51      52      55      56      57      58
-      53      54      55      56      59      60      61      62
-      57      58      59      60      61      62      63      64
-      68      69      70      17      33      68      69      70
-      65      66      67      32      16      65      66      67
-      71      72      73      64      48      71      72      73
-      34      33      68      69      18      17      70      69
-      68      33      34      35      70      17      18      19
-      15      16      65      66      31      32      67      66
-      47      48      71      72      63      64      73      72
-      14      15      16      65      30      31      32      67
-      46      47      48      71      62      63      64      73
-
-       0 !NIMPHI: impropers
-
-
-       0 !NDON: donors
-
-
-       0 !NACC: acceptors
-
-
-       0 !NNB
-
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0
-
-       1       0 !NGRP
-       0       0       0
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/moltemplate_files/1beadProtSci2010.lt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/moltemplate_files/1beadProtSci2010.lt
deleted file mode 100644
index 9b4ff25354..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/moltemplate_files/1beadProtSci2010.lt
+++ /dev/null
@@ -1,274 +0,0 @@
-# This file defines a family of coarse-grained protein models used in:
-# G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010)
-#
-# Strategy:
-#
-#1) First I'll define some building blocks (A16, B16, T3)
-#   which are helices, sheets and turns of a predetermined length)
-#
-#2)  Then I'll copy and paste them together to build
-#    a 4-helix bundle or a 4-strand beta-barrel.
-#    This approach is optional.  If your protein has helices which are not
-#    identical, you should probably just include all 4 helices in a single
-#    "Data Atoms" section and don't try to subdivide the protein into pieces.)
-
-
-1beadProtSci2010 {  # <-- enclose definitions in a namespace for portability
-
-  write_once("In Init") {
-    units           lj
-    atom_style      full
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid fourier
-    pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
-  }
-
-
-  # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each)
-
-  A16 {
-
-    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../L  0.0      -0.4      -0.4       0.0
-      $atom:a2  $mol:... @atom:../L  0.0       0.4      -0.4       0.6
-      $atom:a3  $mol:... @atom:../H  0.0       0.4       0.4       1.2
-      $atom:a4  $mol:... @atom:../H  0.0      -0.4       0.4       1.8
-      $atom:a5  $mol:... @atom:../L  0.0      -0.4      -0.4       2.4
-      $atom:a6  $mol:... @atom:../L  0.0       0.4      -0.4       3.0
-      $atom:a7  $mol:... @atom:../H  0.0       0.4       0.4       3.6
-      $atom:a8  $mol:... @atom:../H  0.0      -0.4       0.4       4.2
-      $atom:a9  $mol:... @atom:../L  0.0      -0.4      -0.4       4.8
-      $atom:a10 $mol:... @atom:../L  0.0       0.4      -0.4       5.4
-      $atom:a11 $mol:... @atom:../H  0.0       0.4       0.4       6.0
-      $atom:a12 $mol:... @atom:../H  0.0      -0.4       0.4       6.6
-      $atom:a13 $mol:... @atom:../L  0.0      -0.4      -0.4       7.2
-      $atom:a14 $mol:... @atom:../L  0.0       0.4      -0.4       7.8
-      $atom:a15 $mol:... @atom:../H  0.0       0.4       0.4       8.4
-      $atom:a16 $mol:... @atom:../H  0.0      -0.4       0.4       9.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
-      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
-      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
-      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
-      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
-      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
-      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
-      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
-      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
-      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
-      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
-      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
-      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
-    }
-
-  } # A16
-
-
-  # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each)
-
-  B16 {
-
-    #  AtomID   MoleculeID AtomType  Charge      X         Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../L  0.0      -0.3       0.0       0.0
-      $atom:a2  $mol:... @atom:../H  0.0       0.3       0.0       0.8
-      $atom:a3  $mol:... @atom:../L  0.0      -0.3       0.0       1.6
-      $atom:a4  $mol:... @atom:../H  0.0       0.3       0.0       2.4
-      $atom:a5  $mol:... @atom:../L  0.0      -0.3       0.0       3.2
-      $atom:a6  $mol:... @atom:../H  0.0       0.3       0.0       4.0
-      $atom:a7  $mol:... @atom:../L  0.0      -0.3       0.0       4.8
-      $atom:a8  $mol:... @atom:../H  0.0       0.3       0.0       5.6
-      $atom:a9  $mol:... @atom:../L  0.0      -0.3       0.0       6.4
-      $atom:a10 $mol:... @atom:../H  0.0       0.3       0.0       7.2
-      $atom:a11 $mol:... @atom:../L  0.0      -0.3       0.0       8.0
-      $atom:a12 $mol:... @atom:../H  0.0       0.3       0.0       8.8
-      $atom:a13 $mol:... @atom:../L  0.0      -0.3       0.0       9.6
-      $atom:a14 $mol:... @atom:../H  0.0       0.3       0.0       10.4
-      $atom:a15 $mol:... @atom:../L  0.0      -0.3       0.0       11.2
-      $atom:a16 $mol:... @atom:../H  0.0       0.3       0.0       12.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
-      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
-      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
-      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
-      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
-      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
-      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
-      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
-      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
-      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
-      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
-      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
-      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
-    }
-
-  } # B16
-
-  T3 { # T3 is a "turn" region consisting of 3 beads
-
-    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../N  0.0      -0.8       0.0       0.0
-      $atom:a2  $mol:... @atom:../N  0.0       0.0       0.55     -0.24
-      $atom:a3  $mol:... @atom:../N  0.0       0.8       0.0       0.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-    }
-
-  } # T3
-
-  # ----- Now build larger molecules using A16, B16 and T3 -------
-
-  4SheetBarrel {
-
-    sheet1 = new B16.rot(  45, 0,0,1).move(-0.793700526,-0.793700526, -6)
-    sheet2 = new B16.rot( 135, 0,0,1).move( 0.793700526,-0.793700526, -6)
-    sheet3 = new B16.rot( 225, 0,0,1).move( 0.793700526, 0.793700526, -6)
-    sheet4 = new B16.rot( 315, 0,0,1).move(-0.793700526, 0.793700526, -6)
-
-    turn1  = new T3.rot(180,1,0,0).rot(0,0,0,1).move(0,-1.3,6.6)
-    turn2  = new T3.rot(  0,1,0,0).rot(-90,0,0,1).move(0.7,-0.0,-6.9)
-    turn3  = new T3.rot(180,1,0,0).rot(-180,0,0,1).move(0,1.3,6.6)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:sheet1/a16
-      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:sheet2/a16
-      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:sheet3/a1
-      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:sheet2/a1
-      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:sheet3/a16
-      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:sheet4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-  }
-
-
-  4HelixBundle {
-
-    helix1 = new A16.rot( -45, 0,0,1).move(-1.12691645,-1.12691645, -4.5)
-    helix2 = new A16.rot(  45, 0,0,1).move( 1.12691645,-1.12691645, -4.5)
-    helix3 = new A16.rot( 135, 0,0,1).move( 1.12691645, 1.12691645, -4.5)
-    helix4 = new A16.rot( 225, 0,0,1).move(-1.12691645, 1.12691645, -4.5)
-
-    turn1  = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-0.2,-0.7,5.4)
-    turn2  = new T3.rot(  0,1,0,0).rot(-100,0,0,1).move(0.7,-0.15,-4.8)
-    turn3  = new T3.rot(180,1,0,0).rot(163,0,0,1).move(0.2,0.7,5.4)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:helix4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-  }
-
-
-
-  # 2-body (non-bonded) interactions:
-  #
-  #   Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6)
-  #
-  #              i       j            pairstylename          eps sig K L
-  #
-  write_once("In Settings") {
-    pair_coeff @atom:H @atom:H  lj/charmm/coul/charmm/inter  1.0 1.0 1 -1
-    pair_coeff @atom:L @atom:L  lj/charmm/coul/charmm/inter  1.0 1.0 1 0
-    pair_coeff @atom:N @atom:N  lj/charmm/coul/charmm/inter  1.0 1.0 1 0
-  }
-  # Interactions between different atoms use "repulsive wins" mixing rules
-
-
-  #   bond_coeff     bondType    bondstylename   k     r0
-
-  write_once("In Settings") {
-    bond_coeff     @bond:backbone   harmonic    66.6   1.0
-  }
-
-
-  #   angle_coeff  angleType  anglestylename   k   theta0
-
-  write_once("In Settings") {
-    angle_coeff @angle:backbone   harmonic    66.6  105.0
-  }
-
-  # We use the same bond-angle forces whenever 
-  # there are 3 consecutively-bonded atoms:
-  #
-  # angleType       atomtypes1 2 3   bondtypes1 2
-
-  write_once("Data Angles By Type") {
-    @angle:backbone    @atom:*  @atom:*  @atom:*   @bond:*  @bond:*
-  }
-
-
-
-  # From the Bellesia et al 2010 paper:
-  #             for helices: U_{dih}(\phi) = 1.2*(cos(3\phi) + cos(\phi+\delta))
-  #               for turns: U_{dih}(\phi) = 0.2*cos(3\phi)
-  #
-  # General formula used for "dihedral_style fourier":
-  # U_{dih}(\phi) = \Sum_{i=1}^m  K_i [ 1.0 + cos(n_i \phi - d_i) ]
-  #
-  # Syntax:
-  #                dihedralType dihedralstyle m  K_1 n_1 d_1  K2 n_2 d_2 ...
-
-  write_once("In Settings") {
-    dihedral_coeff @dihedral:delta60_0 fourier 2 2.167862 3 0 2.167862 1 -60.0
-    dihedral_coeff @dihedral:delta62_5 fourier 2 2.167862 3 0 2.167862 1 -62.5
-    dihedral_coeff @dihedral:delta65_0 fourier 2 2.167862 3 0 2.167862 1 -65.0
-    dihedral_coeff @dihedral:turn      fourier 1 0.361310 3 0
-    # Note: 2.167862=1.2*epsilon and 0.361310=0.2*epsilon.
-  }
-
-
-  #   dihedralType         atomtypes1 2 3 4               bondtypes1 2 3
-
-  write_once("Data Dihedrals By Type") {
-    @dihedral:delta60_0  @atom:H  @atom:L  @atom:H  @atom:L    *  *  *
-    @dihedral:delta60_0  @atom:H  @atom:H  @atom:L  @atom:L    *  *  *
-    @dihedral:delta60_0  @atom:H  @atom:L  @atom:L  @atom:H    *  *  *
-    @dihedral:delta60_0  @atom:L  @atom:H  @atom:H  @atom:L    *  *  *
-    @dihedral:turn       @atom:N  @atom:*  @atom:*  @atom:*    *  *  *
-  }
-  # Note: This next rule is not needed:
-  # @dihedral:turn       @atom:*  @atom:*  @atom:*  @atom:N    *  *  *
-  #       (By reflection symmetry, it's equivalent to the rule above.)
-  #
-  # Note: The example in ../../membrane+protein/moltemplate_files/
-  #       demonstrates how to define dihedral angles for this model
-  #       in an alternate way which might be easier to understand.
-
-
-  #  --- Mass Units ---
-  # There are 3 atom types (referred to above as ../H, ../L, and ../N)
-  # Define their masses (in reduced units):
-
-  write_once("Data Masses") {
-    @atom:H   1.0
-    @atom:L   1.0
-    @atom:N   1.0
-  }
-
-
-} # 1beadProtSci2010 (namespace)
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/moltemplate_files/README.sh b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/moltemplate_files/README.sh
deleted file mode 100755
index 852b9b76f2..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/moltemplate_files/README.sh
+++ /dev/null
@@ -1,13 +0,0 @@
-# run moltemplate this way
-
-moltemplate.sh system.lt
-
-# This will generate various files with names ending in *.in* and *.data
-# which are needed by LAMMPS.
-
-#  ------ Other versions: --------
-#
-# If you are using the "other_versions/charmm/1beadProtSci2010.lt" file,
-# then you must run moltemplate this way:
-#
-# moltemplate.sh -overlay-dihdedrals system.lt
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/README.TXT b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/README.TXT
deleted file mode 100644
index 82bc8c5c43..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/README.TXT
+++ /dev/null
@@ -1,13 +0,0 @@
-This directory contains other versions of the same molecule
-(with the same force-field), implemented in different ways.
-
-charmm/1beadProtSci2010.lt   <-- This applies multiple "charmm" dihedral angle
-                                 forces to the same quartet of atoms to create
-                                 a Fourier series. (No packages needed.)
-
-                                 NOTE: You must run moltemplate this way:
-
-                                 moltemplate.sh -overlay-dihdedrals system.lt
-
-class2/1beadProtSci2010.lt   <-- This uses the "class2" dihedral angles forces
-                                 (You must build LAMMPS with the CLASS2 package)
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/charmm/1beadProtSci2010.lt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/charmm/1beadProtSci2010.lt
deleted file mode 100644
index d57186bee7..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/charmm/1beadProtSci2010.lt
+++ /dev/null
@@ -1,411 +0,0 @@
-# This file defines a family of coarse-grained protein models used in:
-# G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010)
-# 
-#
-# For portability, all definitions in this file are enclosed within
-# the "1beadProtSci2010" namespace.  To access them, put 
-# "using namespace 1beadProtSci2010" in your LT file.
-
-# Strategy:
-#
-#1) First I'll define some building blocks
-#   (short helices, sheets and turns of a predetermined length)
-#
-#2)  Then I'll cut and paste them together to build
-#   a 4-helix bundle or a 4-strand beta-barrel.
-#
-#   Doing it this way is optional.  It's simpler (but longer) to simply write
-#   out the entire sequence of all 73 atoms in a single "Data Atoms" section.
-#   (IE. Don't try to subdivide it.)  It's also simpler to explicitly list the
-#   72 bonds, 71 3-body angles and 70 4-body dihedral angle interactions
-#   manually (instead of inferring them from the atom type).  If your protein
-#   has helices which are not identical, this would probably be easier.
-#   Use whichever style you prefer.
-#   
-#
-# Note that atom types, bond types, angle types, and dihedral types 
-# are shared between all molecules defined in the "1beadProtSci2010" family.
-# (That's why there is a "../" in their path-names. Otherwise atom, bond,
-#  angle types, etc... are not shared between different molecules.)
-#
-#    Confusing detail:
-# Each molecule in LAMMPS can be assigned a unique molecule-ID (an integer).
-# These are represented by the "$mol" variable written next to each atom.
-# Our protein has multiple subunits (in this case: helices, sheets, turns).
-# Because we want the subunits to share the same molecule-ID counter we use
-# "$mol:..." instead of "$mol" which tells moltemplate to search for the 
-# parent molecule's ID.  This is optional.  If it bothers you, just use "$mol"
-
-
-
-1beadProtSci2010 {
-
-  write_once("In Init") {
-    # -- Default styles for "1beadProtSci2010" --
-    units           lj
-    atom_style      full
-    # (Hybrid force fields were not necessary but are used for portability.)
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid charmm
-    pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0
-
-    # If charges are needed, (assuming biopolymers), try one of:
-    #dielectric      80.0
-    #pair_style      hybrid lj/cut/coul/debye 0.1 4.0
-    # or (for short distances, below a couple nm)
-    #pair_style      hybrid lj/charmm/coul/charmm/implicit 3.5 4.0
-
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
-  }
-
-
-  # ----  Building blocks: A16, B16, Turn3 ----
-
-  # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each)
-
-  A16 {
-
-    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../L  0.0      -0.4      -0.4       0.0
-      $atom:a2  $mol:... @atom:../L  0.0       0.4      -0.4       0.6
-      $atom:a3  $mol:... @atom:../H  0.0       0.4       0.4       1.2
-      $atom:a4  $mol:... @atom:../H  0.0      -0.4       0.4       1.8
-      $atom:a5  $mol:... @atom:../L  0.0      -0.4      -0.4       2.4
-      $atom:a6  $mol:... @atom:../L  0.0       0.4      -0.4       3.0
-      $atom:a7  $mol:... @atom:../H  0.0       0.4       0.4       3.6
-      $atom:a8  $mol:... @atom:../H  0.0      -0.4       0.4       4.2
-      $atom:a9  $mol:... @atom:../L  0.0      -0.4      -0.4       4.8
-      $atom:a10 $mol:... @atom:../L  0.0       0.4      -0.4       5.4
-      $atom:a11 $mol:... @atom:../H  0.0       0.4       0.4       6.0
-      $atom:a12 $mol:... @atom:../H  0.0      -0.4       0.4       6.6
-      $atom:a13 $mol:... @atom:../L  0.0      -0.4      -0.4       7.2
-      $atom:a14 $mol:... @atom:../L  0.0       0.4      -0.4       7.8
-      $atom:a15 $mol:... @atom:../H  0.0       0.4       0.4       8.4
-      $atom:a16 $mol:... @atom:../H  0.0      -0.4       0.4       9.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
-      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
-      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
-      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
-      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
-      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
-      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
-      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
-      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
-      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
-      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
-      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
-      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
-    }
-
-  } # A16
-
-
-  # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each)
-
-  B16 {
-
-    #  AtomID   MoleculeID AtomType  Charge      X         Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../L  0.0      -0.3       0.0       0.0
-      $atom:a2  $mol:... @atom:../H  0.0       0.3       0.0       0.8
-      $atom:a3  $mol:... @atom:../L  0.0      -0.3       0.0       1.6
-      $atom:a4  $mol:... @atom:../H  0.0       0.3       0.0       2.4
-      $atom:a5  $mol:... @atom:../L  0.0      -0.3       0.0       3.2
-      $atom:a6  $mol:... @atom:../H  0.0       0.3       0.0       4.0
-      $atom:a7  $mol:... @atom:../L  0.0      -0.3       0.0       4.8
-      $atom:a8  $mol:... @atom:../H  0.0       0.3       0.0       5.6
-      $atom:a9  $mol:... @atom:../L  0.0      -0.3       0.0       6.4
-      $atom:a10 $mol:... @atom:../H  0.0       0.3       0.0       7.2
-      $atom:a11 $mol:... @atom:../L  0.0      -0.3       0.0       8.0
-      $atom:a12 $mol:... @atom:../H  0.0       0.3       0.0       8.8
-      $atom:a13 $mol:... @atom:../L  0.0      -0.3       0.0       9.6
-      $atom:a14 $mol:... @atom:../H  0.0       0.3       0.0       10.4
-      $atom:a15 $mol:... @atom:../L  0.0      -0.3       0.0       11.2
-      $atom:a16 $mol:... @atom:../H  0.0       0.3       0.0       12.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
-      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
-      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
-      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
-      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
-      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
-      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
-      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
-      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
-      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
-      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
-      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
-      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
-    }
-
-  } # B16
-
-  T3 { # T3 is a "turn" region consisting of 3 beads
-
-    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../N  0.0      -0.8       0.0       0.0
-      $atom:a2  $mol:... @atom:../N  0.0       0.0       0.55     -0.24
-      $atom:a3  $mol:... @atom:../N  0.0       0.8       0.0       0.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-    }
-
-  } # T3
-
-  # (Note: Again, atom types, bond-types, (dihedral-types, any variable, etc) 
-  #        can be shared.  The ".." in "@atom:../CA" tells moltemplate that 
-  #        atom type CA is defined in the parent's environment. (We are 
-  #        sharing the CA atom type between both the H and P residues.
-  #        The same is true of the ".." in "@bond:../sidechain".
-  #        
-  #
-  #  Note: The "..." in "$mol:..." tells moltemplate that this molecule may
-  #        be a part of a larger molecule, and (if so) to use the larger
-  #        molecule's id number as it's own.
-
-
-
-  # ----- Now build larger molecules using A16, B16 and T3 -------
-
-  4HelixBundle {
-
-    helix1 = new A16.rot( -45, 0,0,1).move(-1.12691645,-1.12691645, 0)
-    helix2 = new A16.rot(  45, 0,0,1).move( 1.12691645,-1.12691645, 0)
-    helix3 = new A16.rot( 135, 0,0,1).move( 1.12691645, 1.12691645, 0)
-    helix4 = new A16.rot( 225, 0,0,1).move(-1.12691645, 1.12691645, 0)
-    # Note: 1.12691645 ~= 0.5*2^(1/6) + 0.4*sqrt(2)
-
-    turn1  = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-0.2,-0.7,9.9)
-    turn2  = new T3.rot(  0,1,0,0).rot(-100,0,0,1).move(0.7,-0.15,-0.3)
-    turn3  = new T3.rot(180,1,0,0).rot(163,0,0,1).move(0.2,0.7,9.9)
-
-    # Note: In the paper, this is described as the "UA2" conformation
-    # (I played around with the angles until it looked "okay".  This is not
-    #  the minimum energy conformation.  Further minimization is necessary.)
-
-    # Now bond the pieces together.
-    # (Note: angle & dihedral interactions will be generated automatically.)
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:helix4/a16
-    }
-    create_var { $mol } # <-- create a variable for the parent's Molecule-ID
-  }
-
-  4SheetBundle {
-
-    sheet1 = new B16.rot(  45, 0,0,1).move(-0.793700526,-0.793700526, 0)
-    sheet2 = new B16.rot( 135, 0,0,1).move( 0.793700526,-0.793700526, 0)
-    sheet3 = new B16.rot( 225, 0,0,1).move( 0.793700526, 0.793700526, 0)
-    sheet4 = new B16.rot( 315, 0,0,1).move(-0.793700526, 0.793700526, 0)
-    # Note: 0.793700526 ~= 0.5*2^(1/6) * sqrt(1/2)
-
-    turn1  = new T3.rot(180,1,0,0).rot(0,0,0,1).move(0,-1.3,12.6)
-    turn2  = new T3.rot(  0,1,0,0).rot(-90,0,0,1).move(0.7,-0.0,-0.9)
-    turn3  = new T3.rot(180,1,0,0).rot(-180,0,0,1).move(0,1.3,12.6)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:sheet1/a16
-      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:sheet2/a16
-      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:sheet3/a1
-      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:sheet2/a1
-      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:sheet3/a16
-      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:sheet4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-  }
-
-
-  # There are 3 atom types (referred to above as ../H, ../L, and ../N)
-  # Define their masses:
-
-  write_once("Data Masses") {
-    @atom:H   1.0
-    @atom:L   1.0
-    @atom:N   1.0
-
-  }
-
-
-
-  # --------------------------------------------------------------------
-  # -- In this example, all force field parameters are stored in the  --
-  # -- file named "In Settings".  They can also go in sections like   --
-  # -- "Data Pair Coeffs", "Data Bond Coeffs", "Data Angle Coeffs"... --
-  # --------------------------------------------------------------------
-
-
-
-
-  # 2-body (non-bonded) interactions:
-  #
-  #   Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6)
-  #
-  #              i       j           pairstylename          eps sig  K L
-  #
-  write_once("In Settings") {
-    pair_coeff @atom:H @atom:H lj/charmm/coul/charmm/inter  1.0 1.0 1 -1
-    pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter  1.0 1.0 1 0
-    pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter  1.0 1.0 1 0
-  }
-  # (Interactions between different atom types use "arithmetic" 
-  #  and "maxmax" ("repulsion-wins") mixing rules.)
-
-
-  # 2-body (bonded) interactions:
-  #
-  #   Ubond(r) = (k/2)*(r-0)^2
-  #
-  #   The corresponding command is:
-  #
-  #   bond_coeff     bondType    bondstylename   k     r0
-  #
-
-  write_once("In Settings") {
-    bond_coeff     @bond:backbone   harmonic    66.6   1.0
-  }
-
-
-
-  # 3-body interactions in this example are listed by atomType and bondType
-  # The atomIDs involved are determined automatically.  The forumula used is:
-  #
-  # Uangle(theta) = (k/2)*(theta-theta0)^2   
-  #     (k in kcal/mol/rad^2, theta0 in degrees)
-  #
-  # The corresponding command is:
-  #
-  #   angle_coeff  angleType  anglestylename   k   theta0
-
-  write_once("In Settings") {
-    angle_coeff @angle:backbone   harmonic    66.6  105.0
-  }
-
-  # Generate a "backbone" 3-body interaction whenever 3 atoms are bonded
-  # together.  We do this by to asking moltemplate to generate this 
-  # 3-body interaction whenever 3 consecutively bonded atoms satisfy
-  # the following type requirement:
-  #
-  # angleType       atomtypes1 2 3   bondtypes1 2
-
-  write_once("Data Angles By Type") {
-    @angle:backbone    *  *  *          *  *
-  }
-
-
-
-
-
-  # 4-body interactions in this example are listed by atomType and bondType
-  # The atomIDs involved are determined automatically.  The forumula used is:
-  #
-  # Udihedral(phi) = K * (1 + cos(n*phi - d))
-  #
-  #     The d parameter is in degrees, K is in kcal/mol/rad^2.
-  #
-  # The corresponding command is:
-  #
-  # dihedral_coeff dihedralType   dihedralstylename  K  n   d   w
-  #    ("w" is the weight for 1-4 pair interactions, which we set to 0)
-
-  write_once("In Settings") {
-    dihedral_coeff @dihedral:turn       charmm      0.2 3   0 0
-    dihedral_coeff @dihedral:term3      charmm      1.2 3   0 0
-
-    dihedral_coeff @dihedral:delta65_0  charmm      1.2 1 -65 0
-    dihedral_coeff @dihedral:delta62_5  charmm      1.2 1 -62 0
-    dihedral_coeff @dihedral:delta60_0  charmm      1.2 1 -60 0
-    dihedral_coeff @dihedral:delta57_5  charmm      1.2 1 -57 0
-    dihedral_coeff @dihedral:delta55_0  charmm      1.2 1 -55 0
-  }
-
-  #write_once("In Settings") {
-  #  dihedral_coeff @dihedral:turn       charmm      0.2 3   0.0 0
-  #  dihedral_coeff @dihedral:term3      charmm      1.2 3   0.0 0
-  #  dihedral_coeff @dihedral:delta65_0  charmm      1.2 1 -65.0 0
-  #  dihedral_coeff @dihedral:delta62_5  charmm      1.2 1 -62.5 0
-  #  dihedral_coeff @dihedral:delta60_0  charmm      1.2 1 -60.0 0
-  #  dihedral_coeff @dihedral:delta57_5  charmm      1.2 1 -57.5 0
-  #  dihedral_coeff @dihedral:delta55_0  charmm      1.2 1 -55.5 0
-  #}
-
-  # Generate 4-body interactions whenever 4 consecutively bonded atoms satisfy
-  # the following type requirements:
-
-  write_once("Data Dihedrals By Type") {
-    # The dihedral interaction between backbone atoms in the helix or sheet-like
-    # regions is proportional to the sum of two terms: cos(phi+delta)+cos(3*phi)
-    # where delta is a constant used to control the bias between helices/sheets.
-    # As of 2013-4-07, the "fourier", "table", "class2", and "charmm",
-    " dihedral_styles can implement this potential.
-    # However dihedral_style "charmm" can only handle one cosine term at a time.
-    # So we use two commands to create two dihedral interactions for the same
-    # set of of four atoms ("cos3" and "delta60_0").  (To allow the 
-    # superposition of multiple dihedral interactions on the same atoms, 
-    # be sure to run moltemplate with the "-overlay-dihdedrals" argument.)
-    #
-    # dihedralType        atomtypes1 2 3 4                  bondtypes1 2 3
-
-    @dihedral:term3      @atom:H  @atom:L  @atom:H  @atom:L   *  *  *
-    @dihedral:delta60_0  @atom:H  @atom:L  @atom:H  @atom:L   *  *  *
-
-    @dihedral:term3      @atom:H  @atom:L  @atom:L  @atom:H   *  *  *
-    @dihedral:delta60_0  @atom:H  @atom:L  @atom:L  @atom:H   *  *  *
-
-    @dihedral:term3      @atom:L  @atom:H  @atom:H  @atom:L   *  *  *
-    @dihedral:delta60_0  @atom:L  @atom:H  @atom:H  @atom:L   *  *  *
-
-    @dihedral:term3      @atom:H  @atom:H  @atom:L  @atom:L   *  *  *
-    @dihedral:delta60_0  @atom:H  @atom:H  @atom:L  @atom:L   *  *  *
-
-    # Comment out the next 4 lines: (They are redundant with the lines above)
-    #@dihedral:term3     @atom:L  @atom:L  @atom:H  @atom:H   *  *  *
-    #@dihedral:delta60_0 @atom:L  @atom:L  @atom:H  @atom:H   *  *  *
-    #@dihedral:term3     @atom:L  @atom:H  @atom:L  @atom:H   *  *  *
-    #@dihedral:delta60_0 @atom:L  @atom:H  @atom:L  @atom:H   *  *  *
-    # (Redundant: The LLHH pattern is identical to HHLL after order reversal)
-    # (Redundant: The LHLH pattern is identical to HLHL after order reversal)
-
-    # Right now the dihedral-angle settings are "unfrustrated", meaning that the
-    # peptide backbone is equally happy to adopt helical or sheet-like secondary
-    # structure (See Table IV of Bellesia et. al, Prot Sci, 19, 141 (2010)).
-    # You can change that by changing "delta60_0" to one of the other choices.
-
-    # Any dihedral interactions containing "N" atoms use the @dihedral:turn
-    # interaction (which is much weaker).
-    @dihedral:turn       @atom:N  @atom:*  @atom:*  @atom:*    *  *  *
-    @dihedral:turn       @atom:N  @atom:N  @atom:*  @atom:*    *  *  *
-    @dihedral:turn       @atom:N  @atom:N  @atom:N  @atom:*    *  *  *
-    @dihedral:turn       @atom:N  @atom:N  @atom:N  @atom:N    *  *  *
-    # Comment out the next 4 lines: (They are redundant with the lines above)
-    # @dihedral:turn      @atom:N  @atom:N  @atom:N  @atom:N   *  *  *
-    # @dihedral:turn      @atom:*  @atom:N  @atom:N  @atom:N   *  *  *
-    # @dihedral:turn      @atom:*  @atom:*  @atom:N  @atom:N   *  *  *
-    # @dihedral:turn      @atom:*  @atom:*  @atom:*  @atom:N   *  *  *
-  }
-
-} # 1beadProtSci2010 (namespace)
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/class2/1beadProtSci2010.lt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/class2/1beadProtSci2010.lt
deleted file mode 100644
index a0e305f844..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/class2/1beadProtSci2010.lt
+++ /dev/null
@@ -1,385 +0,0 @@
-# This file defines a family of coarse-grained protein models used in:
-# G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010)
-# 
-#
-# For portability, all definitions in this file are enclosed within
-# the "1beadProtSci2010" namespace.  To access them, put 
-# "using namespace 1beadProtSci2010" in your LT file.
-
-# Strategy:
-#
-#1) First I'll define some building blocks
-#   (short helices, sheets and turns of a predetermined length)
-#
-#2)  Then I'll cut and paste them together to build
-#   a 4-helix bundle or a 4-strand beta-barrel.
-#
-#   Doing it this way is optional.  It's simpler (but longer) to simply write
-#   out the entire sequence of all 73 atoms in a single "Data Atoms" section.
-#   (IE. Don't try to subdivide it.)  It's also simpler to explicitly list the
-#   72 bonds, 71 3-body angles and 70 4-body dihedral angle interactions
-#   manually (instead of inferring them from the atom type).  If your protein
-#   has helices which are not identical, this would probably be easier.
-#   Use whichever style you prefer.
-#   
-#
-# Note that atom types, bond types, angle types, and dihedral types 
-# are shared between all molecules defined in the "1beadProtSci2010" family.
-# (That's why there is a "../" in their path-names. Otherwise atom, bond,
-#  angle types, etc... are not shared between different molecules.)
-#
-#    Confusing detail:
-# Each molecule in LAMMPS can be assigned a unique molecule-ID (an integer).
-# These are represented by the "$mol" variable written next to each atom.
-# Our protein has multiple subunits (in this case: helices, sheets, turns).
-# Because we want the subunits to share the same molecule-ID counter we use
-# "$mol:..." instead of "$mol" which tells moltemplate to search for the 
-# parent molecule's ID.  This is optional.  If it bothers you, just use "$mol"
-
-
-
-1beadProtSci2010 {
-
-  write_once("In Init") {
-    # -- Default styles for "1beadProtSci2010" --
-    units           lj
-    atom_style      full
-    # (Hybrid force fields were not necessary but are used for portability.)
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid class2
-    pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 rsoftcore 1
-
-    # If charges are needed, (assuming biopolymers), try one of:
-    #dielectric      80.0
-    #pair_style      hybrid lj/cut/coul/debye 0.1 4.0
-    # or (for short distances, below a couple nm)
-    #pair_style      hybrid lj/charmm/coul/charmm/implicit 3.5 4.0
-
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
-  }
-
-
-  # ----  Building blocks: A16, B16, Turn3 ----
-
-  # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each)
-
-  A16 {
-
-    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../L  0.0      -0.4      -0.4       0.0
-      $atom:a2  $mol:... @atom:../L  0.0       0.4      -0.4       0.6
-      $atom:a3  $mol:... @atom:../H  0.0       0.4       0.4       1.2
-      $atom:a4  $mol:... @atom:../H  0.0      -0.4       0.4       1.8
-      $atom:a5  $mol:... @atom:../L  0.0      -0.4      -0.4       2.4
-      $atom:a6  $mol:... @atom:../L  0.0       0.4      -0.4       3.0
-      $atom:a7  $mol:... @atom:../H  0.0       0.4       0.4       3.6
-      $atom:a8  $mol:... @atom:../H  0.0      -0.4       0.4       4.2
-      $atom:a9  $mol:... @atom:../L  0.0      -0.4      -0.4       4.8
-      $atom:a10 $mol:... @atom:../L  0.0       0.4      -0.4       5.4
-      $atom:a11 $mol:... @atom:../H  0.0       0.4       0.4       6.0
-      $atom:a12 $mol:... @atom:../H  0.0      -0.4       0.4       6.6
-      $atom:a13 $mol:... @atom:../L  0.0      -0.4      -0.4       7.2
-      $atom:a14 $mol:... @atom:../L  0.0       0.4      -0.4       7.8
-      $atom:a15 $mol:... @atom:../H  0.0       0.4       0.4       8.4
-      $atom:a16 $mol:... @atom:../H  0.0      -0.4       0.4       9.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
-      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
-      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
-      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
-      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
-      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
-      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
-      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
-      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
-      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
-      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
-      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
-      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
-    }
-
-  } # A16
-
-
-  # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each)
-
-  B16 {
-
-    #  AtomID   MoleculeID AtomType  Charge      X         Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../L  0.0      -0.3       0.0       0.0
-      $atom:a2  $mol:... @atom:../H  0.0       0.3       0.0       0.8
-      $atom:a3  $mol:... @atom:../L  0.0      -0.3       0.0       1.6
-      $atom:a4  $mol:... @atom:../H  0.0       0.3       0.0       2.4
-      $atom:a5  $mol:... @atom:../L  0.0      -0.3       0.0       3.2
-      $atom:a6  $mol:... @atom:../H  0.0       0.3       0.0       4.0
-      $atom:a7  $mol:... @atom:../L  0.0      -0.3       0.0       4.8
-      $atom:a8  $mol:... @atom:../H  0.0       0.3       0.0       5.6
-      $atom:a9  $mol:... @atom:../L  0.0      -0.3       0.0       6.4
-      $atom:a10 $mol:... @atom:../H  0.0       0.3       0.0       7.2
-      $atom:a11 $mol:... @atom:../L  0.0      -0.3       0.0       8.0
-      $atom:a12 $mol:... @atom:../H  0.0       0.3       0.0       8.8
-      $atom:a13 $mol:... @atom:../L  0.0      -0.3       0.0       9.6
-      $atom:a14 $mol:... @atom:../H  0.0       0.3       0.0       10.4
-      $atom:a15 $mol:... @atom:../L  0.0      -0.3       0.0       11.2
-      $atom:a16 $mol:... @atom:../H  0.0       0.3       0.0       12.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
-      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
-      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
-      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
-      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
-      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
-      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
-      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
-      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
-      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
-      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
-      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
-      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
-    }
-
-  } # B16
-
-  T3 { # T3 is a "turn" region consisting of 3 beads
-
-    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../N  0.0      -0.8       0.0       0.0
-      $atom:a2  $mol:... @atom:../N  0.0       0.0       0.55     -0.24
-      $atom:a3  $mol:... @atom:../N  0.0       0.8       0.0       0.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-    }
-
-  } # T3
-
-  # (Note: Again, atom types, bond-types, (dihedral-types, any variable, etc) 
-  #        can be shared.  The ".." in "@atom:../CA" tells moltemplate that 
-  #        atom type CA is defined in the parent's environment. (We are 
-  #        sharing the CA atom type between both the H and P residues.
-  #        The same is true of the ".." in "@bond:../sidechain".
-  #        
-  #
-  #  Note: The "..." in "$mol:..." tells moltemplate that this molecule may
-  #        be a part of a larger molecule, and (if so) to use the larger
-  #        molecule's id number as it's own.
-
-
-
-  # ----- Now build larger molecules using A16, B16 and T3 -------
-
-  4HelixBundle {
-
-    helix1 = new A16.rot( -45, 0,0,1).move(-1.12691645,-1.12691645, 0)
-    helix2 = new A16.rot(  45, 0,0,1).move( 1.12691645,-1.12691645, 0)
-    helix3 = new A16.rot( 135, 0,0,1).move( 1.12691645, 1.12691645, 0)
-    helix4 = new A16.rot( 225, 0,0,1).move(-1.12691645, 1.12691645, 0)
-    # Note: 1.12691645 ~= 0.5*2^(1/6) + 0.4*sqrt(2)
-
-    turn1  = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-0.2,-0.7,9.9)
-    turn2  = new T3.rot(  0,1,0,0).rot(-100,0,0,1).move(0.7,-0.15,-0.3)
-    turn3  = new T3.rot(180,1,0,0).rot(163,0,0,1).move(0.2,0.7,9.9)
-
-    # Note: In the paper, this is described as the "UA2" conformation
-    # (I played around with the angles until it looked "okay".  This is not
-    #  the minimum energy conformation.  Further minimization is necessary.)
-
-    # Now bond the pieces together.
-    # (Note: angle & dihedral interactions will be generated automatically.)
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:helix4/a16
-    }
-    create_var { $mol } # <-- create a variable for the parent's Molecule-ID
-  }
-
-  4SheetBundle {
-
-    sheet1 = new B16.rot(  45, 0,0,1).move(-0.793700526,-0.793700526, 0)
-    sheet2 = new B16.rot( 135, 0,0,1).move( 0.793700526,-0.793700526, 0)
-    sheet3 = new B16.rot( 225, 0,0,1).move( 0.793700526, 0.793700526, 0)
-    sheet4 = new B16.rot( 315, 0,0,1).move(-0.793700526, 0.793700526, 0)
-    # Note: 0.793700526 ~= 0.5*2^(1/6) * sqrt(1/2)
-
-    turn1  = new T3.rot(180,1,0,0).rot(0,0,0,1).move(0,-1.3,12.6)
-    turn2  = new T3.rot(  0,1,0,0).rot(-90,0,0,1).move(0.7,-0.0,-0.9)
-    turn3  = new T3.rot(180,1,0,0).rot(-180,0,0,1).move(0,1.3,12.6)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:sheet1/a16
-      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:sheet2/a16
-      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:sheet3/a1
-      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:sheet2/a1
-      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:sheet3/a16
-      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:sheet4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-  }
-
-
-  # There are 3 atom types (referred to above as ../H, ../L, and ../N)
-  # Define their masses:
-
-  write_once("Data Masses") {
-    @atom:H   1.0
-    @atom:L   1.0
-    @atom:N   1.0
-
-  }
-
-
-
-  # --------------------------------------------------------------------
-  # -- In this example, all force field parameters are stored in the  --
-  # -- file named "In Settings".  They can also go in sections like   --
-  # -- "Data Pair Coeffs", "Data Bond Coeffs", "Data Angle Coeffs"... --
-  # --------------------------------------------------------------------
-
-
-
-
-  # 2-body (non-bonded) interactions:
-  #
-  #   Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6)
-  #
-  #              i       j           pairstylename          eps sig  K L
-  #
-  write_once("In Settings") {
-    pair_coeff @atom:H @atom:H lj/charmm/coul/charmm/inter  1.0 1.0 1 -1 0 0 0 0
-    pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter  1.0 1.0 1 0  0 0 0 0
-    pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter  1.0 1.0 1 0  0 0 0 0
-  }
-  # (Interactions between different atom types use "arithmetic" 
-  #  and "maxmax" ("repulsion-wins") mixing rules.)
-
-
-  # 2-body (bonded) interactions:
-  #
-  #   Ubond(r) = (k/2)*(r-0)^2
-  #
-  #   The corresponding command is:
-  #
-  #   bond_coeff     bondType    bondstylename   k     r0
-  #
-
-  write_once("In Settings") {
-    bond_coeff     @bond:backbone   harmonic    66.6   1.0
-  }
-
-
-
-  # 3-body interactions in this example are listed by atomType and bondType
-  # The atomIDs involved are determined automatically.  The forumula used is:
-  #
-  # Uangle(theta) = (k/2)*(theta-theta0)^2   
-  #     (k in kcal/mol/rad^2, theta0 in degrees)
-  #
-  # The corresponding command is:
-  #
-  #   angle_coeff  angleType  anglestylename   k   theta0
-
-  write_once("In Settings") {
-    angle_coeff @angle:backbone   harmonic    66.6  105.0
-  }
-
-  # Generate a "backbone" 3-body interaction whenever 3 atoms are bonded
-  # together.  We do this by to asking moltemplate to generate this 
-  # 3-body interaction whenever 3 consecutively bonded atoms satisfy
-  # the following type requirement:
-  #
-  # angleType       atomtypes1 2 3   bondtypes1 2
-
-  write_once("Data Angles By Type") {
-    @angle:backbone    *  *  *          *  *
-  }
-
-
-
-
-
-  # 4-body interactions in this example are listed by atomType and bondType
-  # The atomIDs involved are determined automatically.  The forumula used is:
-  #
-  # Udihedral(phi) = K * (1 + cos(n*phi - d))
-  #
-  #     The d parameter is in degrees, K is in kcal/mol/rad^2.
-  #
-  # The corresponding command is:
-  #
-
-  # From the Bellesia et al paper: Udihedral(x) = 1.2*(cos(x+delta) + cos(3x))   (delta=60)
-  #   (scratchwork: 1.2*cos(x+60) = -1.2*cos(x+60-180) = -1.2*cos(x-120))
-  #            and  1.2*cos(3x)   = -1.2*cos(3x-180)
-  #            and  0.2*cos(x)    = -0.2*cos(x - 180)
-  #    This way, the energies match exactly with the implementation using charmm dihedrals.)
-  #
-  #                  dihedralType   dihedralstylename K1 phi1   K2 phi2  K3 phi3
-
-  write_once("In Settings") {
-    dihedral_coeff @dihedral:delta60_0   class2      1.2 120.0   0 0    1.2 180.0
-    dihedral_coeff @dihedral:turn        class2        0 0       0 0    0.2 180.0
-
-    # All of the cross-terms (for the class2 force-field) are zero (see docs):
-    dihedral_coeff @dihedral:delta60_0 class2  mbt    0 0 0 0
-    dihedral_coeff @dihedral:delta60_0 class2  ebt    0 0 0 0 0 0 0 0
-    dihedral_coeff @dihedral:delta60_0 class2  at     0 0 0 0 0 0 0 0
-    dihedral_coeff @dihedral:delta60_0 class2  aat    0 0 0
-    dihedral_coeff @dihedral:delta60_0 class2  bb13   0 0 0
-    dihedral_coeff @dihedral:turn      class2  mbt    0 0 0 0
-    dihedral_coeff @dihedral:turn      class2  ebt    0 0 0 0 0 0 0 0
-    dihedral_coeff @dihedral:turn      class2  at     0 0 0 0 0 0 0 0
-    dihedral_coeff @dihedral:turn      class2  aat    0 0 0
-    dihedral_coeff @dihedral:turn      class2  bb13   0 0 0
-  }
-
-  # Generate 4-body interactions whenever 4 consecutively bonded atoms satisfy
-  # the following type requirements:
-
-  write_once("Data Dihedrals By Type") {
-    # dihedralType         atomtypes1    2      3      4    bondtypes1 2 3
-
-    @dihedral:delta60_0    @atom:H  @atom:L  @atom:H  @atom:L   *  *  *
-    @dihedral:delta60_0    @atom:H  @atom:H  @atom:L  @atom:L   *  *  *
-    @dihedral:delta60_0    @atom:H  @atom:L  @atom:L  @atom:H   *  *  *
-    @dihedral:delta60_0    @atom:L  @atom:H  @atom:H  @atom:L   *  *  *
-
-    @dihedral:turn         @atom:N  @atom:*  @atom:*  @atom:*   *  *  *
-    @dihedral:turn         @atom:N  @atom:N  @atom:*  @atom:*   *  *  *
-    @dihedral:turn         @atom:N  @atom:N  @atom:N  @atom:*   *  *  *
-    @dihedral:turn         @atom:N  @atom:N  @atom:N  @atom:N   *  *  *
-
-    #### Comment out the next 6 lines: (They are redundant with the lines above)
-    ## @dihedral:delta60_0 @atom:L  @atom:H  @atom:L  @atom:H   *  *  *
-    ## @dihedral:delta60_0 @atom:L  @atom:L  @atom:H  @atom:H   *  *  *
-    ## @dihedral:turn      @atom:N  @atom:N  @atom:N  @atom:N   *  *  *
-    ## @dihedral:turn      @atom:*  @atom:N  @atom:N  @atom:N   *  *  *
-    ## @dihedral:turn      @atom:*  @atom:*  @atom:N  @atom:N   *  *  *
-    ## @dihedral:turn      @atom:*  @atom:*  @atom:*  @atom:N   *  *  *
-    ###################################################################
-  }
-
-
-} # 1beadProtSci2010 (namespace)
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/moltemplate_files/system.lt
deleted file mode 100644
index 6300c4ce3f..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/moltemplate_files/system.lt
+++ /dev/null
@@ -1,12 +0,0 @@
-import "1beadProtSci2010.lt"
-
-using namespace 1beadProtSci2010
-
-prot = new 4HelixBundle
-
-write_once("Data Boundary") {
-  0 100  xlo xhi
-  0 100  ylo yhi
-  0 100  zlo zhi
-}
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/run.in.min b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/run.in.min
deleted file mode 100644
index fce9843aa8..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/run.in.min
+++ /dev/null
@@ -1,19 +0,0 @@
-# -- Init section --
-
-include system.in.init
-
-# -- Atom definition section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run section --
-
-dump            1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
-
-minimize 1.0e-5 1.0e-7 500 2000
-
-write_restart  system_after_min.rst
diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/run.in.nvt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/run.in.nvt
deleted file mode 100644
index f1a7aa6540..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/run.in.nvt
+++ /dev/null
@@ -1,44 +0,0 @@
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-# I you want to be careful, you can minimize the system first.  (Try using 
-# "run.in.min" and uncomment the read_restart command in this file below.)
-# read_restart system_after_min.rst
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-
-timestep        0.008
-dump            1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
-# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
-
-fix fxlan all langevin 0.4 0.4 1.0 48279
-fix fxnve all nve
-
-# Notes:
-# The temperature is in reduced units and is set to 0.4.
-# The inverse-damping-rate "damp" (which has units of time) is set to 1.0.
-# (See http://lammps.sandia.gov/doc/fix_langevin.html)
-
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo_modify   norm no  #(report total energy not energy / num_atoms)
-thermo          500     #(time interval for printing out "thermo" data)
-
-restart         10000000  restart_nvt
-
-run		1000000
-
-write_restart  system_after_nvt.rst
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/README.TXT b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/README.TXT
deleted file mode 100644
index 305d00d636..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/README.TXT
+++ /dev/null
@@ -1,114 +0,0 @@
- This example shows how to build a multicomponent spherical vesicle.
- The lipid bilayer is composed of two different lipids (DPPC and DLPC).
- The vesicle also contains trans-membrane protein inclusions.
-
- The coordinates for the vesicle are constructed by PACKMOL (see below).
-
- The DPPC lipid model is described here:
-      G. Brannigan, P.F. Philips, and F.L.H. Brown,
-      Physical Review E, Vol 72, 011915 (2005)
- (The DLPC model is a truncated version of DPPC. Modifications discussed below.)
- The protein model is described here:
-      G. Bellesia, AI Jewett, and J-E Shea, 
-      Protein Science, Vol19 141-154 (2010)
-
---- PREREQUISITES: ---
-
-1) This example requires PACKMOL.  You can download PACKMOL here:
-
-  http://www.ime.unicamp.br/~martinez/packmol/
-
- (Moltemplate does not come with an easy way to generate spherically-symmetric
- structures, so I used the PACKMOL program to move the molecules into position.)
-
-2) This example requires the "dihedral_style fourier", which is currently 
-in the USER-MISC package.  Build LAMMPS with this package enabled using
-   make yes-user-misc
-before compiling LAMMPS. 
-(See http://lammps.sandia.gov/doc/Section_start.html#start_3 for details.)
-
-3) This example may require additional features to be added to LAMMPS.
-If LAMMPS complains about an "Invalid pair_style", then
- a) download the "additional_lammps_code" from 
-    http://moltemplate.org     (upper-left corner menu)
- b) unpack it
- c) copy the .cpp and .h files to the src folding of your lammps installation.
- d) (re)compile LAMMPS.
-
------- Details -------
-
-This example contains a coarse-grained model of a 4-helix bundle protein
-inserted into a lipid bilayer (made from a mixture of DPPC and DLPC).
-
-    -- Protein Model: --
-
-The coarse-grained protein is described in:
-   G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010)
-Here we use the "AUF2" model described in that paper.
-(The hydrophobic beads face outwards.)
-
-    -- Memebrane Model: --
-
-The DPPC lipid bilayer described in:
-     G. Brannigan, P.F. Philips, and F.L.H. Brown,
-     Physical Review E, Vol 72, 011915 (2005)
-and:
-     M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown
-     J. Chem. Phys. 135, 244701 (2011)
-
-As in Watson(JCP 2011), rigid bond-length constraints 
-have been replaced by harmonic bonds. 
-
-A truncated version of this lipid (named "DLPC") has also been added. 
-The bending stiffness of each lipid has been increased to compensate 
-for the additional disorder resulting from mixing two different types 
-of lipids together.  (Otherwise pores appear.)
-Unlike the original "DPPC" molecule model, the new "DPPC" and "DLPC" models 
-have not been carefully parameterized to reproduce the correct behavior in 
-a lipid bilayer mixture.
-
-    -- Interactions between the proteins and lipids --
-
-This is discussed in the "system.lt" file.
-
---- Building the files necessary to run a simulation in LAMMPS ---
-
-step 1) Run PACKMOL
-
-        Type these commands into the shell.
-        (Each command could take several hours.)
-
-cd packmol_files
-  packmol < step1_proteins.inp   # This step determines the protein's location
-  packmol < step2_innerlayer.inp # this step builds the inner monolayer
-  packmol < step3_outerlayer.inp # this step builds the outer monolayer
-cd ..
-
-step 2) Run MOLTEMPLATE
-        Type these commands into the shell.
-        (This could take up to 10 minutes.)
-
-cd moltemplate_files
-  moltemplate.sh system.lt -xyz ../system.xyz
-  mv -f system.in* system.data ../
-  cp -f table_int.dat ../
-cd ..
-
---- Running LAMMPS ---
-
-step3) Run LAMMPS:
-        Type these commands into the shell.
-        (This could take days.)
-
-lmp_linux -i run.in.min  # Minimize the system (important, and very slow)
-
-lmp_linux -i run.in.nvt  # Run a simulation at constant volume
-
-If you have compiled the MPI version of lammps, you can run lammps in parallel:
-
-mpirun -np 4 lmp_linux -i run.in.min
-  or
-mpirun -np 4 lmp_linux -i run.in.nvt
-
-(Assuming you have 4 cores, for example.)
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/README_run.sh b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/README_run.sh
deleted file mode 100755
index 99f39891e4..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/README_run.sh
+++ /dev/null
@@ -1,24 +0,0 @@
-# --- Running LAMMPS ---
-#  -- Prerequisites: --
-# The "run.in.nvt" file is a LAMMPS input script containing
-# references to the input scripts and data files
-# you hopefully have created earlier with MOLTEMPLATE and PACKMOL:
-#   system.in.init, system.in.settings, system.in.coords, system.data, 
-#   and table_int.dat
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_linux" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-lmp_linux -i run.in.min  # Minimize the system (important, and very slow)
-
-lmp_linux -i run.in.nvt  # Run a simulation at constant volume
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_linux -i run.in.min
-#or
-#mpirun -np 4 lmp_linux -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/README_setup.sh b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/README_setup.sh
deleted file mode 100755
index 1ab21eb3ec..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/README_setup.sh
+++ /dev/null
@@ -1,50 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-# First, generate the coordinates (the "system.xyz" file) this way
-# (This can be a very slow process.)
-cd packmol_files
-
-  # You must run each packmol commend one after the other
-  # NOTE: If PACKMOL gets stuck in an endless loop, then edit the corresponding
-  # "inp" file.  This should not happen.  You can also usually interrupt
-  # packmol after 30 minutes, and the solution at that point should be good
-  # enough for use.
-  packmol < step1_proteins.inp   # This step determines the protein's location
-                                 # It takes ~20 minutes (on an intel i7)
-  packmol < step2_innerlayer.inp # this step builds the inner monolayer
-                                 # It takes ~90 minutes
-  packmol < step3_outerlayer.inp # this step builds the outer monolayer
-                                 # It takes ~4 hours
-
-  # Running these three commands will probably take about an hour.
-  # (It depends on how uniformly you need the packing to be.)
-
-  mv -f step3_outerlayer.xyz ../system.xyz
-cd ..
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh -xyz ../system.xyz system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # The "table_int.dat" file contains tabular data for the lipid INT-INT atom 
-  # 1/r^2 interaction.  We need it too. (This slows down the simulation by x2,
-  # so I might look for a way to get rid of it later.)
-  cp -f table_int.dat ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/README_visualize.txt b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/images/vesicle_membrane+protein_L.jpg b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/images/vesicle_membrane+protein_L.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010.lt b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010.lt
deleted file mode 100644
index d2aa805a5b..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010.lt
+++ /dev/null
@@ -1,233 +0,0 @@
-# This file defines a 4-helix bundle coarse-grained protein model (AUF2) used in
-#      G. Bellesia, AI Jewett, and J-E Shea, 
-#      Protein Science, Vol19 141-154 (2010)
-#
-# Strategy:
-#
-#1) First I'll define some building blocks (A16, B16, T3)
-#   which are helices, sheets and turns of a predetermined length)
-#
-#2)  Then I'll copy and paste them together to build
-#    a 4-helix bundle (or a 4-strand beta-barrel).
-#    This approach is optional.  If your protein has helices which are not
-#    identical, you should probably just include all 4 helices in a single
-#    "Data Atoms" section and don't try to subdivide the protein into pieces.)
-
-
-
-1beadProtSci2010 {  # <-- enclose definitions in a namespace for portability
-
-  # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each)
-
-  A16 {
-
-    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../sL  0.0      -2.4      -2.4       0.0
-      $atom:a2  $mol:... @atom:../sL  0.0       2.4      -2.4       3.6
-      $atom:a3  $mol:... @atom:../sH  0.0       2.4       2.4       7.2
-      $atom:a4  $mol:... @atom:../sH  0.0      -2.4       2.4       10.8
-      $atom:a5  $mol:... @atom:../sL  0.0      -2.4      -2.4       14.4
-      $atom:a6  $mol:... @atom:../sL  0.0       2.4      -2.4       18.0
-      $atom:a7  $mol:... @atom:../sH  0.0       2.4       2.4       21.6
-      $atom:a8  $mol:... @atom:../sH  0.0      -2.4       2.4       25.2
-      $atom:a9  $mol:... @atom:../sL  0.0      -2.4      -2.4       28.8
-      $atom:a10 $mol:... @atom:../sL  0.0       2.4      -2.4       32.4
-      $atom:a11 $mol:... @atom:../sH  0.0       2.4       2.4       36.0
-      $atom:a12 $mol:... @atom:../sH  0.0      -2.4       2.4       39.6
-      $atom:a13 $mol:... @atom:../sL  0.0      -2.4      -2.4       43.2
-      $atom:a14 $mol:... @atom:../sL  0.0       2.4      -2.4       46.8
-      $atom:a15 $mol:... @atom:../sH  0.0       2.4       2.4       50.4
-      $atom:a16 $mol:... @atom:../sH  0.0      -2.4       2.4       54.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
-      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
-      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
-      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
-      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
-      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
-      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
-      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
-      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
-      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
-      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
-      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
-      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
-    }
-
-  } # A16
-
-
-  T3 { # T3 is a "turn" region consisting of 3 beads
-
-    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../tN  0.0      -4.8       0.0       0.0
-      $atom:a2  $mol:... @atom:../tN  0.0       0.0       3.3     -1.44
-      $atom:a3  $mol:... @atom:../tN  0.0       4.8       0.0       0.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-    }
-
-  } # T3
-
-
-  # ----- Now build a larger molecule using A16 and T3 -------
-
-  # Create a 4-Helix bundle.
-  # In this version, the hydrophobic beads are poing outward.
-  # I oriented them this way because I want to place this protein in a membrane.
-  # (There is another file in this directory containing alternate version
-  #  of this same molecule with the hydrophobic beads pointing inward.)
-
-  4HelixInsideOut {
-    helix1 = new A16.rot(-225, 0,0,1).move(-5.70,-5.70,-32.4)
-    helix2 = new A16.rot(-135, 0,0,1).move( 5.70,-5.70,-28.8)
-    helix3 = new A16.rot( -45, 0,0,1).move( 5.70, 5.70,-25.2)
-    helix4 = new A16.rot(  45, 0,0,1).move(-5.70, 5.70,-21.6)
-
-    turn1  = new T3.rot(180,1,0,0).rot(-20,0,1,0).rot( 10,0,0,1).move(0.78,-4.2, 27.9)
-    turn2  = new T3.rot(-10,1,0,0).rot( 20,0,1,0).rot(-70,0,0,1).move(4.55, 2.4,-33.0)
-    turn3  = new T3.rot(180,1,0,0).rot(-20,0,1,0).rot(190,0,0,1).move(-0.78,4.2, 34.2)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone   $atom:turn1/a1   $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone   $atom:turn1/a3   $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone   $atom:turn2/a1   $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone   $atom:turn2/a3   $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone   $atom:turn3/a1   $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone   $atom:turn3/a3   $atom:helix4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-
-  } # 4HelixInsideOut
-
-
-  # -------- Minor coordinates adjustment: -----------
-
-  # Those coordinates in the commands above are a little too large.
-  # To make it easier to type them in, I was using sigma=6.0 Angstroms.
-  # Instead, here I'll try using sigma=5.5 Angstroms.   5.5/6 = 0.916667)
-
-  4HelixInsideOut.scale(0.9166666666666666)
-
-  # Note: "scale()" only effects the initial coordinates of
-  #       the molecule, not the force field parameters.
-  #       (If you plan to minimize the molecule, you don't need to 
-  #        be so careful about the initial coordinates.  In that case,
-  #        you don't have worry about "scale()".  Feel free to remove.)
-
-
-
-  #  -------------- Force-Field Parameters ------------
-
-  #  Units and force-field styles for this protein model
-  #  (These can be overridden later.)
-
-  write_once("In Init") {
-    units           real
-    atom_style      full
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid fourier
-    pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 21.0 24.0
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
-  }
-
-  #  --- Distance Units ---
-  # In this version of the model, sigma (the bond-length 
-  # and particle diameter) is rounded to 5.5 Angstroms.
-  #
-  #  --- Energy & Temperature Units ---
-  #   In this protein model, "epsilon" represents the free energy 
-  # bonus for bringing two hydrophobic amino acids together.  
-  # Here I choose to set epsilon to 1.806551818181818 kCal/mole.
-  # This value was chosen so that a temperature of 300 Kelvin lies at 
-  # 0.33 epsilon, which is the unfolding temperature of the marginally stable 
-  # "ASF1" protein model from the Bellesia et al 2010 paper.
-  #   This choice insures that both the "ASF1" model from that paper,
-  # as well as the much more stable "AUF2" protein we use here (which
-  # unfolds at 0.42*eps) should definitely remain stable at 300 degrees Kelvin,
-  # in the bulk at least.  (However it's not clear that these energy
-  # parameters will work well for a protein in membrane.  Perhaps I'll
-  # run some tests and fine tune these parameters for this scenario.)
-
-
-  # 2-body (non-bonded) interactions:
-  #
-  #   Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6)
-  #
-  #              i       j            pairstylename            eps sig K L
-  #
-  write_once("In Settings") {
-    pair_coeff @atom:sH @atom:sH lj/charmm/coul/charmm/inter  1.8065518 5.5 1 -1
-    pair_coeff @atom:sL @atom:sL lj/charmm/coul/charmm/inter  1.8065518 5.5 1 0
-    pair_coeff @atom:tN @atom:tN lj/charmm/coul/charmm/inter  1.8065518 5.5 1 0
-  }
-
-  # The exact value of the bond_coeff does not matter too much as long as 
-  # it is "stiff enough".  Here I use a softer bond spring than the one 
-  # used in the paper so that I can increase the time step.
-  # I also use a relatively soft spring to constrain the bond angles.
-
-  #   bond_coeff     bondType            bondstylename    k    r0
-
-  write_once("In Settings") {
-    bond_coeff @bond:1beadProtSci2010/backbone harmonic  10.0  5.5
-  }
-
-
-  # angleType       atomtypes1 2 3   bondtypes1 2
-
-  write_once("Data Angles By Type") {
-    @angle:backbone    @atom:*  @atom:*  @atom:*   @bond:*  @bond:*
-  }
-
-  #   angle_coeff  angleType  anglestylename   k   theta0
-  write_once("In Settings") {
-    angle_coeff @angle:backbone   harmonic   100.0  105.0
-  }
-
-
-  #   dihedralType         atomtypes1 2 3 4                  bondtypes1 2 3
-
-  write_once("Data Dihedrals By Type") {
-    # For a chain of sH and sL atoms, use the @dihedral:delta65_0 
-    # parameters.  (This corresponds to the "AUF2" model from the
-    # Bellesia et. al 2010 paper.)
-
-    @dihedral:delta65_0  @atom:s* @atom:s* @atom:s* @atom:s*   *  *  *
-
-    # If "tN" (turn) atoms are present, use the @dihedral:turn parameters
-
-    @dihedral:turn       @atom:tN @atom:*  @atom:*  @atom:*    *  *  *
-  }
-
-  write_once("In Settings") {
-    dihedral_coeff @dihedral:delta60_0 fourier 2 2.167862 3 0 2.167862 1 -60.0
-    dihedral_coeff @dihedral:delta65_0 fourier 2 2.167862 3 0 2.167862 1 -65.0
-    dihedral_coeff @dihedral:turn      fourier 1 0.361310 3 0
-    # Note: 2.167862=1.2*epsilon and 0.361310=0.2*epsilon.
-  }
-
-
-  #  --- Mass Units ---
-  # Typical amino acids weigh approximately 110.0 grams/mole.  (Rounding down):
-  write_once("Data Masses") {
-    @atom:1beadProtSci2010/sH 100.0
-    @atom:1beadProtSci2010/sL 100.0
-    @atom:1beadProtSci2010/tN 100.0
-  }
-
-} # 1beadProtSci2010 (namespace)
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010_variations.lt b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010_variations.lt
deleted file mode 100644
index e6e6bced70..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010_variations.lt
+++ /dev/null
@@ -1,225 +0,0 @@
-### THIS FILE IS OPTIONAL AND IS NOT NECESSARY.  IN THIS FILE, I DEFINED SOME ##
-### ADDITIONAL PROTEIN TYPES FROM THE PAPER THAT I DID NOT USE IN THIS EXAMPLE##
-#
-# This file defines a family of coarse-grained protein models used in:
-#      G. Bellesia, AI Jewett, and J-E Shea, 
-#      Protein Science, Vol19 141-154 (2010)
-#
-# Strategy:
-#
-#1) First I'll define some building blocks (A16, B16, T3)
-#   which are helices, sheets and turns of a predetermined length)
-
-import "1beadProtSci2010.lt"
-
-#   We defined A16 and T3 earlier in "1beadPRotSci2010.lt" Will define B16 below
-#
-#2)  Then I'll copy and paste them together to build
-#    a 4-helix bundle or a 4-strand beta-barrel.
-
-
-1beadProtSci2010 {  #<-- Add new molecules to existing namespace defined earlier
-                    #  This way we don't have to start from scratch.  We can
-                    #  use all the atom types and angle settings defined earlier
-
-  # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each)
-
-  B16 {
-
-    #  AtomID   MoleculeID AtomType  Charge      X         Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../sL  0.0      -1.8       0.0       0.0
-      $atom:a2  $mol:... @atom:../sH  0.0       1.8       0.0       4.8
-      $atom:a3  $mol:... @atom:../sL  0.0      -1.8       0.0       9.6
-      $atom:a4  $mol:... @atom:../sH  0.0       1.8       0.0       14.4
-      $atom:a5  $mol:... @atom:../sL  0.0      -1.8       0.0       19.2
-      $atom:a6  $mol:... @atom:../sH  0.0       1.8       0.0       24.0
-      $atom:a7  $mol:... @atom:../sL  0.0      -1.8       0.0       28.8
-      $atom:a8  $mol:... @atom:../sH  0.0       1.8       0.0       33.6
-      $atom:a9  $mol:... @atom:../sL  0.0      -1.8       0.0       38.4
-      $atom:a10 $mol:... @atom:../sH  0.0       1.8       0.0       43.2
-      $atom:a11 $mol:... @atom:../sL  0.0      -1.8       0.0       48.0
-      $atom:a12 $mol:... @atom:../sH  0.0       1.8       0.0       52.8
-      $atom:a13 $mol:... @atom:../sL  0.0      -1.8       0.0       57.6
-      $atom:a14 $mol:... @atom:../sH  0.0       1.8       0.0       62.4
-      $atom:a15 $mol:... @atom:../sL  0.0      -1.8       0.0       67.2
-      $atom:a16 $mol:... @atom:../sH  0.0       1.8       0.0       72.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
-      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
-      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
-      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
-      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
-      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
-      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
-      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
-      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
-      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
-      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
-      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
-      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
-    }
-
-  } # B16
-
-  # ----- Now build larger molecules using B16 and T3 -------
-
-
-  4SheetBarrel {
-    sheet1 = new B16.rot(  45, 0,0,1).move(-4.762203156,-4.762203156, -36.0)
-    sheet2 = new B16.rot( 135, 0,0,1).move( 4.762203156,-4.762203156, -36.0)
-    sheet3 = new B16.rot( 225, 0,0,1).move( 4.762203156, 4.762203156, -36.0)
-    sheet4 = new B16.rot( 315, 0,0,1).move(-4.762203156, 4.762203156, -36.0)
-
-    turn1  = new T3.rot(180,1,0,0).rot( 0, 0,0,1).move( 0, -7.8, 39.6)
-    turn2  = new T3.rot(  0,1,0,0).rot(-90,0,0,1).move(4.2, 0.0,-41.4)
-    turn3  = new T3.rot(180,1,0,0).rot(-180,0,0,1).move( 0, 7.8, 39.6)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:sheet1/a16
-      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:sheet2/a16
-      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:sheet3/a1
-      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:sheet2/a1
-      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:sheet3/a16
-      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:sheet4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-  }
-
-
-  # Below I define several alternate conformations of the"4HelixBundleInsideOut"
-  # molecule I defined earlier in "1beadProtSci2010.lt".  Same molecule however.
-
-  4HelixBundle {
-    helix1 = new A16.rot( -45, 0,0,1).move(-5.70,-5.70,-32.4)
-    helix2 = new A16.rot(  45, 0,0,1).move( 5.70,-5.70,-28.8)
-    helix3 = new A16.rot( 135, 0,0,1).move( 5.70, 5.70,-25.2)
-    helix4 = new A16.rot( 225, 0,0,1).move(-5.70, 5.70,-21.6)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:helix4/a16
-    }
-
-    turn1  = new T3.rot(150,1,0,0).rot(-23,0,1,0).rot(  8,0,0,1).move(-3.6,-4.8,28.2)
-    turn2  = new T3.rot(-5,1,0,0).rot( 21,0,1,0).rot(-100,0,0,1).move(4.2,-0.66,-30.9)
-    turn3  = new T3.rot(150,1,0,0).rot(-23,0,1,0).rot(188,0,0,1).move(3.6,4.8,35.4)
-
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-
-  } # 4HelixBundle
-
-
-
-
-  #  ---  alternate conformations (same molecule) ----
-
-  # In the following version, the helices are oriented in a similar way, 
-  # but they are separated a little further away from eachother.
-
-  4HelixBundleLoose {
-
-    helix1 = new A16.rot( -45, 0,0,1).move(-6.7347723,-6.7347723, -27.0)
-    helix2 = new A16.rot(  45, 0,0,1).move( 6.7347723,-6.7347723, -27.0)
-    helix3 = new A16.rot( 135, 0,0,1).move( 6.7347723, 6.7347723, -27.0)
-    helix4 = new A16.rot( 225, 0,0,1).move(-6.7347723, 6.7347723, -27.0)
-
-    turn1  = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-1.2,-4.2,32.4)
-    turn2  = new T3.rot(  0,1,0,0).rot(-100,0,0,1).move(4.2,-0.9,-28.8)
-    turn3  = new T3.rot(180,1,0,0).rot(163,0,0,1).move(1.2,4.2,32.4)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:helix4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-  }
-
-
-  # In following version, the helices are oriented in a similar way, 
-  # but they are separated a little further away from eachother.
-
-  4HelixInsideOutLoose {
-    helix1 = new A16.rot(-225, 0,0,1).move(-6.7347723,-6.7347723, -27.0)
-    helix2 = new A16.rot(-135, 0,0,1).move( 6.7347723,-6.7347723, -27.0)
-    helix3 = new A16.rot( -45, 0,0,1).move( 6.7347723, 6.7347723, -27.0)
-    helix4 = new A16.rot(  45, 0,0,1).move(-6.7347723, 6.7347723, -27.0)
-
-    turn1  = new T3.rot(180,1,0,0).rot( 10,0,0,1).move( 0.78,-4.2,28.8)
-    turn2  = new T3.rot( 70,1,0,0).rot(-70,0,0,1).move( 10.8,2.4,-28.2)
-    turn3  = new T3.rot(180,1,0,0).rot(190,0,0,1).move(-0.78,4.2,28.8)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone   $atom:turn1/a1   $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone   $atom:turn1/a3   $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone   $atom:turn2/a1   $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone   $atom:turn2/a3   $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone   $atom:turn3/a1   $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone   $atom:turn3/a3   $atom:helix4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-
-  } # 4HelixInsideOutLoose
-
-
-
-
-  # In the following version, the 4 helices are arranged next to each other,
-  # side-by-side, in a planar conformation (instead of a compact bundle).
-
-  4HelixPlanar {
-    helix1 = new A16.rot(-00, 0,0,1).move(0,    0, -27.0)
-    helix2 = new A16.rot( 00, 0,0,1).move(14.4, 0, -27.0)
-    helix3 = new A16.rot(-00, 0,0,1).move(28.8, 0, -27.0)
-    helix4 = new A16.rot( 00, 0,0,1).move(43.2, 0, -27.0)
-
-    turn1  = new T3.rot(180,1,0,0).rot(  0,0,0,1).move( 4.8, 0, 31.8)
-    turn2  = new T3.rot(  0,1,0,0).rot(180,0,0,1).move(19.2, 0,-31.8)
-    turn3  = new T3.rot(180,1,0,0).rot(  0,0,0,1).move(34.6, 0, 31.8)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone   $atom:turn1/a1   $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone   $atom:turn1/a3   $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone   $atom:turn2/a1   $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone   $atom:turn2/a3   $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone   $atom:turn3/a1   $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone   $atom:turn3/a3   $atom:helix4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-
-  } # 4HelixPlanar
-
-
-  # -------- Minor coordinates adjustment: -----------
-  # Those coordinates in the commands above are a little too large.
-  # To make it easier to type them in, I was using sigma=6.0 Angstroms.
-  # Instead, here I'll try using sigma=5.5 Angstroms.   5.5/6 = 0.916667)
-
-  4SheetBarrel.scale(0.9166666666666666)
-  4HelixBundle.scale(0.9166666666666666)
-  4HelixBundleLoose.scale(0.9166666666666666)
-  4HelixInsideOutLoose.scale(0.9166666666666666)
-  4HelixPlanar.scale(0.9166666666666666)
-
-  # Note: "scale()" only effects the initial coordinates of
-  #       the molecule, not the force field parameters.
-  #       (If you plan to minimize the molecule, you don't need to 
-  #        be so careful about the initial coordinates.  In that case,
-  #        you don't have worry about "scale()".  Feel free to remove.)
-
-
-} # 1beadProtSci2010 (namespace)
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/CGLipidBr2005.lt b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/CGLipidBr2005.lt
deleted file mode 100644
index 3b39048f7e..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/CGLipidBr2005.lt
+++ /dev/null
@@ -1,198 +0,0 @@
-# Note:
-#
-#    This example may require additional features to be added to LAMMPS.  If
-# LAMMPS complains about an "Invalid pair_style", then download copy the
-# "additional_lammps_code" from moltemplate.org, unpack it into your LAMMPS
-# "src" directory and recompile LAMMPS.
-#
-# -------- Description --------
-#
-# This example contains an implementation of the DPPC lipid bilayer described in
-#      G. Brannigan, P.F. Philips, and F.L.H. Brown,
-#      Physical Review E, Vol 72, 011915 (2005)
-# and:
-#      M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown
-#      J. Chem. Phys. 135, 244701 (2011)
-#
-# As in Watson(JCP 2011), rigid bond-length constraints have been replaced 
-# by harmonic bonds.
-#
-#   A truncated version of this lipid (named "DLPC") has also been added.
-# Unlike the original "DPPC" molecule model, "DLPC" has not been carefully
-# parameterized to reproduce the correct behavior in a lipid bilayer mixture.
-#
-#   Units:
-#
-# The "epsilon" parameter in their model is approximately 2.75 kJ/mole
-#     ( = 0.657265774378585 kCal/mole, using 1kCal=4.184kJ)
-# The "sigma" parameter corresponds to 7.5 angstroms.
-
-
-CGLipidBr2005 {
-
-
-  write_once("In Init") {
-    # -- Default styles for "CGLipidBr2005" --
-    units           real
-    atom_style      full
-    # (Hybrid force field styles were used for portability.)
-    bond_style      hybrid harmonic
-
-    #angle_style     hybrid cosine/delta # <- used in the original article
-    angle_style     hybrid harmonic  # <- prevents unphysical acute angle turns
-    # Explanation:
-    # angle_style cosine/delta:  U(theta) = k*(1-cos(theta-theta0))
-    # angle_style     harmonic:  U(theta) = k*(theta-theta0)^2
-
-    dihedral_style  none
-    improper_style  none
-    pair_style  hybrid table linear 1130 &
-                lj/charmm/coul/charmm/inter es4k4l 14.5 15
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 1.0   # turn off pairs if "less than 3 bonds"
-
-    neighbor 2.0 multi  # <- perhaps unnecessary
-    communicate multi   # <- perhaps unnecessary
-  }
-
-
-  DPPC {
-    write("Data Atoms") {
-      $atom:h  $mol:. @atom:head     0.0  0.00  0.00  33.75 # DPPC head atom
-      $atom:i  $mol:. @atom:../int   0.0 -1.00  0.00  26.25
-      $atom:t1 $mol:. @atom:../tail  0.0  1.00  0.00  18.75
-      $atom:t2 $mol:. @atom:../tail  0.0 -1.00  0.00  11.25
-      $atom:t3 $mol:. @atom:../tail  0.0  1.00  0.00   3.75
-    }
-    write("Data Bonds") {
-      $bond:b1    @bond:../backbone   $atom:h  $atom:i
-      $bond:b2    @bond:../backbone   $atom:i  $atom:t1
-      $bond:b3    @bond:../backbone   $atom:t1 $atom:t2
-      $bond:b4    @bond:../backbone   $atom:t2 $atom:t3
-    }
-    write("Data Angles") {
-      $angle:a1   @angle:../backbone  $atom:h   $atom:i   $atom:t1
-      $angle:a2   @angle:../backbone  $atom:i   $atom:t1  $atom:t2
-      $angle:a3   @angle:../backbone  $atom:t1  $atom:t2  $atom:t3
-    }
-
-    # Define properties of the local (lipid-specific) atom:head type atom:
-    write_once("Data Masses") {
-      @atom:head  200.0
-    }
-    write_once("In Settings") {
-      pair_coeff @atom:head @atom:head   lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-      pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-    }
-
-  } #DPPC
-
-
-  DLPC {
-    write("Data Atoms") {
-      $atom:h  $mol:. @atom:head     0.0  0.00  0.00  30.00 # DLPC head atom
-      $atom:i  $mol:. @atom:../int   0.0 -1.00  0.00  22.50
-      $atom:t1 $mol:. @atom:../tail  0.0  1.00  0.00  15.00
-      $atom:t2 $mol:. @atom:../tail  0.0 -1.00  0.00   7.50
-    }
-    write("Data Bonds") {
-      $bond:b1    @bond:../backbone   $atom:h  $atom:i
-      $bond:b2    @bond:../backbone   $atom:i  $atom:t1
-      $bond:b3    @bond:../backbone   $atom:t1 $atom:t2
-    }
-    write("Data Angles") {
-      $angle:a1   @angle:../backbone  $atom:h   $atom:i   $atom:t1
-      $angle:a2   @angle:../backbone  $atom:i   $atom:t1  $atom:t2
-    }
-    # Define properties of the local (lipid-specific) atom:head type atom:
-    write_once("Data Masses") {
-      @atom:head  200.0
-    }
-    write_once("In Settings") {
-      pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-      pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-    }
-  } #DLPC
-
-
-  # Particles and properties shared by all lipid types:
-
-  write_once("Data Masses") {
-    @atom:int     200.0
-    @atom:tail    200.0
-    @atom:head    200.0  #<- Default head type.  We may override it later.
-  }
-
-  write_once("In Settings") {
-    # -- Default settings/parameters for "CGLipidBr2005" --
-    # (Hybrid bond & angle styles were used for portability.)
-
-    #  As in Watson(JCP 2011), rigid bond-length constraints 
-    #  have been replaced by harmonic bonds.
-    #  The k_theta parameter should lie in between 5*epsilon and 10*epsilon.
-    bond_coeff   @bond:backbone   harmonic     116.847 7.5 #<--2*5000*eps/sig^2
-  }
-
-  write_once("In Settings") {
-    #  cosine/delta: U(theta) = k*(1-cos(theta-theta0))
-    #angle_coeff  @angle:backbone  cosine/delta  4.60086042   180 #<--  7*eps
-    #  harmonic: U(theta) = k*(theta-theta0)^2     not (k/2)*(theta-theta0)^2
-    angle_coeff  @angle:backbone  harmonic      9.85898661    180 #<-->30*eps
-  }
-  # I use a stiffer bond-angle than the original Brannigan & Brown 2005 paper
-  # to attempt to compensate for the fact that here we are using a lipid
-  # mixture of DPPC and DLPC.  (The mixture of lipids introduces a great deal 
-  # of disorder into the bilayer which would not be present in a DPPC bilayer.
-  # This causes pores to form.  Increasing the angle stiffness prevents this.)
-
-  write_once("In Settings") {
-
-    # The interaction of "atom:int" with other "atom:int" atoms is given by
-    # epsilon*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2), shifted and cutoff at 
-    # r=3*sigma.  This was implemented using pair_style table.
-    # Unfortunately, mixing lj/charmm and "table" pair styles in the same
-    # simulation is very inneficient.
-
-  pair_coeff @atom:int  @atom:int  table  table_int.dat  INT
-
-    # The interaction of tail beads with eachother is given by the formula below
-    # and with other atoms ...using Lorenz-Berthelot and "repulsive wins" rules:
-    # epsilon*(0.4*(sigma/r)^12 - 1.0*(sigma/r)^6),
-  pair_coeff @atom:tail @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1
-  pair_coeff @atom:int  @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1
-
-    # The interaction of head beads which all other beads is given by:
-    # epsilon*(0.4*(sigma/r)^12 - 0.0*(sigma/r)^6),
-
-  pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-  pair_coeff @atom:int  @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-
-
-  }  # write_once("In Settings")
-
-  # Note: I divided epsilon by 4 to get "0.1643" because we are using the 
-  # "es4k4l" coeffstyle, corresponding to U(r)=eps(4*K*(s/r)^12 + 4*L*(s/r)^6)
-  # (The "es4k4l" coeffstyle is the default.) Using this convention makes it
-  # easier to mix this coarse-grained lipid model with other molecular models.
-
-
-
-} # CGLipidBr2005
-
-
-
-
-
-
-
-
-# Note: This example has not been optimized for speed.
-#
-# Unfortunately, using both lj/charmm and "table" pair styles in the same
-# simulation seems to be very inneficient.  (The simulation is twice as slow
-# as using only the "lj/charmm" pair styles for every pairwise interaction, 
-# ...and about 25% slower than using "table" for every pairwise interaction.
-# However the lennard-jones pair styles support mixing, so we use them to
-# make it easier to run these molecules with other molecules which don't use
-# pair_table.  I felt that portability was worth the extra 25% slow down.)
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/README.sh b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/README.sh
deleted file mode 100755
index df70396a78..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/README.sh
+++ /dev/null
@@ -1,22 +0,0 @@
-# This example shows how to build a multicomponent spherical vesicle.
-# The lipid bilayer is composed of two different lipids (DPPC and DLPC), 
-# The vesicle contains 120 trans-membrane protein inclusions.
-#
-# ---------------- Prerequisites: ------------------
-# You must run packmol to generate the coordinates beforehand.
-# Afterwards, move and rename the final coordinate file to "../system.xyz"
-# To do this, check the README.sh file in the ../packmol_files directory.
-# (or follow these instructions below)
-#
-#  cd ../packmol_files
-#  packmol < step1_proteins.inp
-#  packmol < step2_innerlayer.inp
-#  packmol < step3_outerlayer.inp
-#  cp step3_outerlayer.xyz ../system.xyz
-#
-#  These steps could take a few hours.
-#
-# --- After you have done that, you can run moltemplate using this command: ---
-
-moltemplate.sh -xyz ../system.xyz system.lt
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py
deleted file mode 100755
index 0d09e4d02e..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py
+++ /dev/null
@@ -1,29 +0,0 @@
-#!/usr/bin/env python
-
-# Calculate a table of pairwise energies and forces between "INT" atoms
-# in the lipid membrane model described in 
-#   Brannigan et al, Phys Rev E, 72, 011915 (2005)
-# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2)
-# However it is truncated at rc2 = 22.5 (shifted upwards to maintain continuity)
-
-def U(r, eps, sigma):
-    return eps*   (0.4*pow((sigma/r),12)  -  3.0*sigma*sigma/(r*r))
-def F(r, eps, sigma):
-    return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r))
-
-epsilon = 2.75/4.184 # kCal/mole
-sigma   = 7.5
-Rmin    = 0.02
-Rmax    = 22.6
-rcut    = 22.5
-N       = 1130
-
-for i in range(0,N):
-    r = Rmin + i*(Rmax-Rmin)/(N-1)
-    U_r = U(r, epsilon, sigma) - U(rcut, epsilon, sigma)
-    F_r = F(r, epsilon, sigma)
-    if r > rcut:
-        U_r = 0.0
-        F_r = 0.0
-    print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py
deleted file mode 100755
index 32147e444a..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py
+++ /dev/null
@@ -1,70 +0,0 @@
-#!/usr/bin/env python
-
-# Calculate a table of pairwise energies and forces between "INT" atoms
-# in the lipid membrane model described in 
-#   Brannigan et al, Phys Rev E, 72, 011915 (2005)
-# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2)
-# I realized later this is not what we want because although energy is conserved
-# all enrgies are shifted with respect to energies used in the Brannigan paper
-# (by 0.27 kCal/mole) and the later Watson JCP 2011 paper (by 0.224 kCal/mole).
-# (So don't use this.)
-
-# Calculate and print a
-
-def S(r, rc1, rc2, derivative=False):
-    """ 
-    Calculate the switching function S(r) which decays continuously
-    between 1 and 0 in the range from rc1 to rc2 (rc2>rc1):
-       S(r) = (rc2^2 - r^2)^2 * (rc2^2 + 2*r^2 - 3*rc1^2) / (rc2^2-rc1^2)^3
-    I'm using the same smoothing/switching cutoff function used by the CHARMM
-    force-fields.  (I'm even using the same code to implement it, taken 
-    from lammps charmm/coul/charmm pair style, rewritten in python.)
-
-    """
-    assert(rc2>rc1)
-    rsq           = r*r
-    rc1sq         = rc1*rc1
-    rc2sq         = rc2*rc2
-    denom_lj_inv  = (1.0 / ((rc2sq-rc1sq)*
-                            (rc2sq-rc1sq)*
-                            (rc2sq-rc1sq)))
-    if rsq > rc2sq:
-        return 0.0
-    elif rsq < rc1sq:
-        if derivative:
-            return 0.0
-        else:
-            return 1.0
-    else:
-        rc2sq_minus_rsq    = (rc2sq - rsq)
-        rc2sq_minus_rsq_sq = rc2sq_minus_rsq * rc2sq_minus_rsq
-        if derivative:
-            return (12.0 * rsq * rc2sq_minus_rsq * (rsq-rc1sq) * denom_lj_inv)
-        else:
-            return (rc2sq_minus_rsq_sq *
-                    (rc2sq + 2.0*rsq - 3.0*rc1sq) * denom_lj_inv)
-
-
-def U(r, eps, sigma):
-    return eps*   (0.4*pow((sigma/r),12) -   3.0*sigma*sigma/(r*r))
-
-def F(r, eps, sigma):
-    return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r))
-
-epsilon = 2.75/4.184 # kCal/mole
-sigma   = 7.5
-Rmin    = 0.02
-Rmax    = 22.6
-Rc1     = 22.0
-Rc2     = 22.5
-N       = 1130
-
-for i in range(0,N):
-    r = Rmin + i*(Rmax-Rmin)/(N-1)
-    U_r = U(r, epsilon, sigma)
-    F_r = F(r, epsilon, sigma)
-    # Multiply U(r) & F(r) by the smoothing/switch function
-    U_r = U_r * S(r, Rc1, Rc2)
-    F_r = U_r * S(r, Rc1, Rc2, True)  +  F_r * S(r, Rc1, Rc2, False)
-    print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/system.lt
deleted file mode 100644
index 98213116d8..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/system.lt
+++ /dev/null
@@ -1,192 +0,0 @@
-# Description:
-# 
-# This example shows how to build a multicomponent spherical vesicle.
-# The lipid bilayer is composed of two different lipids (DPPC and DLPC), 
-# The vesicle contains 120 trans-membrane protein inclusions.
-#
-# The DPPC lipid model is described here:
-#      G. Brannigan, P.F. Philips, and F.L.H. Brown,
-#      Physical Review E, Vol 72, 011915 (2005)
-# The protein model is described here:
-#      G. Bellesia, AI Jewett, and J-E Shea, 
-#      Protein Science, Vol19 141-154 (2010)
-# The new DLPC model is a truncated version of DPPC, 
-# (Its behaviour has not been rigorously tested.)
-# Note that 50%/50% mixtures of DPPC & DLPC are commonly used to 
-# build liposomes http://www.ncbi.nlm.nih.gov/pubmed/10620293
-#
-# NOTE: THE COORDINATES FOR THESE MOLECULES ARE GENERATED BY PACKMOL (see below)
-# 
-# NOTE:
-#   This example may require additional features to be added to LAMMPS.
-# If LAMMPS complains about an "Invalid pair_style", then copy the code
-# in the "additional_lammps_code" directory into your LAMMPS "src" directory
-# and recompile LAMMPS.
-
-# First, load the definitions of the molecules we will need:
-
-import "CGLipidBr2005.lt"
-using namespace CGLipidBr2005
-
-import "1beadProtSci2010.lt"
-using namespace 1beadProtSci2010
-
-# PREREQUISITES:
-# Coordinates for the molecules in this example are loaded from an .XYZ file
-# created by PACKMOL.  This must be done in advance.  (See ../packmol_files/)
-#
-# The XYZ file was created by PACKMOL in 3 steps:
-# (Add the proteins, then pack lipids in the inner & outer layers around them.)
-#
-# step1) Creae 120 proteins.  Distribute them on the surface of the sphere.
-#
-# step2) Keeping the coordinates from step1 fixed, 
-#     a) first we add 9500 DPPC lipids to the inner monolayer
-#     b)  then we add 9500 DLPC lipids to the inner monolayer
-#
-# step3) Keeping the coordinates from steps 1 and 2 fixed, 
-#     a) first we add 12500 DPPC lipids to the outer monolayer
-#     b)  then we add 12500 DLPC lipids to the outer monolayer
-#
-# The order that molecules are created in moltemplate should match the order
-# they appear in the final XYZ file created by PACKMOL.  (See above.)
-# Consequently I instantiate the molecules in the same order here:
-
-
-# Step 1)                   ---- protein inclusions ----
-
-proteins = new 4HelixInsideOut [120]
-
-# Step 2a)                  ---- inner monolayer ----
-dppc_in = new DPPC [9500]
-# Step 2b)
-dlpc_in = new DLPC [9500]
-
-# Step 3a)                  ---- outer monolayer ----
-dppc_out = new DPPC [12500]
-# Step 3b)
-dlpc_out = new DLPC [12500]
-
-
-
-# ------------------ boundary conditions --------------------
-
-write_once("Data Boundary") {                                        
-  -500.0      500.0       xlo xhi
-  -500.0      500.0       ylo yhi
-  -500.0      500.0       zlo zhi                                     
-}
-
-
-write_once("In Settings") {
-
-  # -----------------------------------------------------------
-  # -------- interactions between protein and lipids ----------
-  # -----------------------------------------------------------
-
-  # Interactions between the protein and lipid atoms are usually
-  # determined by mixing rules.  (However this is not possible some 
-  # for atoms, such as the "int" atoms in the lipid model which 
-  # interact using -1/r^2 attraction.)  Mixing rules do not make
-  # sense for these atoms so we must explicitly define their 
-  # interaction with all other atoms.
-
-  # We want the hydrophobic interactions between hydrophobic residues in 
-  # the protein and beads the interior of the lipid to be energetically 
-  # similar to the attractive interactions between the lipid tails.
-  #
-  # Note: I made the width of the outward-facing protein beads slightly larger
-  # ("12.5") whenever they interact with the "tail" beads in each lipid
-  # (in order to make the protein wider there).
-  # This hopefully relieves some of the internal negative pressure in the center
-  # of the bilayer which can otherwise rip apart the protein or suck it into 
-  # the bilaer.  (This is a hack, and I'm not sure if it is necessary.
-  # For different protein or lipid models, you probably don't need this.)
-  #
-  #                  i                      j                   pairstylename                     eps   sig  K  L
-
-  pair_coeff @atom:CGLipidBr2005/tail      @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 0.1643 12.5 0.4 -1
-  pair_coeff @atom:CGLipidBr2005/int       @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1
-
-  # To help keep the protein from tilting 90 degrees and burying itself 
-  # within the lipid bilayer, we make the turn regions at either 
-  # end of the protein (strongly)  attracted to the head groups 
-  # of the lipid.  (In reality, they  would probably be attracted 
-  # to the water as well.)
-
-  pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 5.5 1 -1
-  pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 5.5 1 -1
-
-  # All other interactions between proteins and lipids are steric.
-
-  pair_coeff @atom:CGLipidBr2005/tail      @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-  pair_coeff @atom:CGLipidBr2005/tail      @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-
-  pair_coeff @atom:CGLipidBr2005/int       @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-  pair_coeff @atom:CGLipidBr2005/int       @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-
-  pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-  pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-
-  pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-  pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-
-
-  # -----------------------------------------------------------
-  # -------- Modifications to the protein model: --------------
-  # -----------------------------------------------------------
-  #
-  # Turn off attraction between the hydrophobic "@atom:sH" beads:
-  # (These beads are located in the outside of a trans-membrane protein.)
-
-  pair_coeff @atom:1beadProtSci2010/sH @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter  1.8065518 5.5 1 0
-
-  # (Why: These beads are only attracted to 
-  #       each other in an aqueous environment)
-
-  # ... and
-  # Turn ON attraction between the hydrophilic "@atom:sL" beads.
-  # (These beads are located in the interior of a trans-membrane protein.)
-
-  pair_coeff @atom:1beadProtSci2010/sL @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter  1.8065518 5.5 1 -1
-
-  # Why?
-  #   In reality, polar groups in the interior of trans-membrane 
-  # proteins do form hydrogen bonds with each other.  This was 
-  # absent from the original protein model because, in an aqueous 
-  # environment, these groups preferentially interact with the water.
-  #
-  # Why is this necessary?
-  #   Shouldn't attraction between lipid tails and the protein create
-  # an effective force which brings the hydrophilic beads together?
-  # (similar to the hydrophobic effect, but in reverse?).
-  # Answer:
-  #   Unlike an aqueous environment (~zero pressure, or +1atm), there is 
-  # a large negative pressure in the interior of some bilayer membrane 
-  # models (such as this one).  Without some kind of direct attraction 
-  # between interior residues, the protein will get pulled apart.
-  # (Perhaps the attractive force I am using is too strong?)
-
-}
-
-
-# Finally, we must combine the two force-field styles which were used for
-# the coarse-grained lipid and protein.  To do that, we write one last time 
-# to the "In Init" section.  When reading the "Init" section LAMMPS will 
-# read these commands last and this will override any earlier settings.
-
-write_once("In Init") {
-  # -- These styles override earlier settings --
-  units           real
-  atom_style      full
-  # (Hybrid force field styles were used for portability.)
-  bond_style      hybrid harmonic
-  angle_style     hybrid cosine/delta harmonic
-  dihedral_style  hybrid fourier
-  improper_style  none
-  pair_style  hybrid table linear 1130 lj/charmm/coul/charmm/inter es4k4l 14.5 15
-  pair_modify     mix arithmetic
-  special_bonds   lj 0.0 0.0 1.0   # turn off pairs if "less than 3 bonds"
-  communicate multi
-}
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/table_int.dat b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/table_int.dat
deleted file mode 100644
index b0d651d67f..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/table_int.dat
+++ /dev/null
@@ -1,1139 +0,0 @@
-# Table for the INT-INT interaction from
-# Brannigan et al, Phys Rev E, 72, 011915 (2005)
-# This table contains 
-# i r_i  U(r_i)  -dU/dr|r_i
-#   where U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2)
-
-INT
-N 1130
-
-1 0.02 2.0331818401e+30 1.21990910406e+33
-2 0.04 4.9638228518e+26 1.48914685554e+29
-3 0.06 3.82579033251e+24 7.65158066501e+26
-4 0.08 1.21187081343e+23 1.81780622014e+25
-5 0.1 8.32791281704e+21 9.99349538045e+23
-6 0.12 9.34030842897e+20 9.34030842897e+22
-7 0.14 1.46892540453e+20 1.25907891817e+22
-8 0.16 2.95866897809e+19 2.21900173357e+21
-9 0.18 7.19889946863e+18 4.79926631242e+20
-10 0.2 2.0331818401e+18 1.21990910406e+20
-11 0.22 6.47834392264e+17 3.53364213962e+19
-12 0.24 2.28034873754e+17 1.14017436877e+19
-13 0.26 8.72681951932e+16 4.02776285507e+18
-14 0.28 3.58624366341e+16 1.53696157003e+18
-15 0.3 1.56704372019e+16 6.26817488078e+17
-16 0.32 7.2233129348e+15 2.70874235055e+17
-17 0.34 3.48970861422e+15 1.23166186384e+17
-18 0.36 1.75754381558e+15 5.85847938527e+16
-19 0.38 9.18613895646e+14 2.90088598625e+16
-20 0.4 4.96382285179e+14 1.48914685554e+16
-21 0.42 2.76404230108e+14 7.89726371739e+15
-22 0.44 1.58162693423e+14 4.31352800247e+15
-23 0.46 9.27773983256e+13 2.42027995633e+15
-24 0.48 5.56725765996e+13 1.391814415e+15
-25 0.5 3.41111308981e+13 8.18667141564e+14
-26 0.52 2.13057117167e+13 4.91670270393e+14
-27 0.54 1.35459994024e+13 3.0102220895e+14
-28 0.56 8.75547769351e+12 1.87617379153e+14
-29 0.58 5.74645813711e+12 1.18892237325e+14
-30 0.6 3.8257903322e+12 7.65158066491e+13
-31 0.62 2.58128463312e+12 4.99603477424e+13
-32 0.64 1.7635041342e+12 3.30657025205e+13
-33 0.66 1.21901470178e+12 2.21639036726e+13
-34 0.68 8.51979641904e+11 1.50349348607e+13
-35 0.7 6.0167184547e+11 1.0314374497e+13
-36 0.72 4.29087845387e+11 7.15146409276e+12
-37 0.74 3.08855637556e+11 5.00846980094e+12
-38 0.76 2.24270970425e+11 3.54112058818e+12
-39 0.78 1.64210505205e+11 2.52631546702e+12
-40 0.8 1.2118708117e+11 1.81780621971e+12
-41 0.82 90109367359.1 1.31867367068e+12
-42 0.84 67481501334.4 9.64021449503e+11
-43 0.86 50880896383.4 7.09965997788e+11
-44 0.88 38613938681.2 5.26553710913e+11
-45 0.9 29486692086.8 3.93155896009e+11
-46 0.92 22650731882.4 2.95444330322e+11
-47 0.94 17498544395.3 2.23385674464e+11
-48 0.96 13591937526.4 1.69899220331e+11
-49 0.98 10612635712.6 1.29950642555e+11
-50 1.0 8327912706.34 99934953582.6
-51 1.02 6566502316.69 77252969474.2
-52 1.04 5201589672.36 60018343356.8
-53 1.06 4138717434.11 46853405843.3
-54 1.08 3307128665.58 36745874940.0
-55 1.1 2653529579.27 28947596241.1
-56 1.12 2137567708.15 22902511945.9
-57 1.14 1728534024.3 18195095739.0
-58 1.16 1402943799.0 14513212422.1
-59 1.18 1142752163.37 11621209113.9
-60 1.2 934030766.093 9340308300.6
-61 1.22 765981286.774 7534242773.65
-62 1.24 630196371.787 6098675145.29
-63 1.26 520103253.414 4953364870.6
-64 1.28 430542934.103 4036340534.04
-65 1.3 357450462.101 3299543229.91
-66 1.32 297610947.802 2705554551.18
-67 1.34 248472587.186 2225128105.44
-68 1.36 208002782.573 1835319108.76
-69 1.38 174576985.011 1518061159.35
-70 1.4 146892484.084 1259078837.33
-71 1.42 123901294.937 1047053582.16
-72 1.44 104757721.536 872981382.419
-73 1.46 88777241.639 729676313.267
-74 1.48 75404158.02 611385405.387
-75 1.5 64186061.7033 513488820.507
-76 1.52 54753607.1486 432265633.695
-77 1.54 46804443.7318 364710253.134
-78 1.56 40090410.0598 308388060.159
-79 1.58 34407297.9713 261321529.95
-80 1.6 29586646.6744 221900119.2
-81 1.62 25489145.661 188808745.634
-82 1.64 21999316.2868 160970856.824
-83 1.66 19021212.5921 137502982.517
-84 1.68 16474936.8715 117678352.86
-85 1.7 14293808.3245 100897694.735
-86 1.72 12422056.6082 86665727.6626
-87 1.74 10812938.3788 74572197.8496
-88 1.76 9427195.57103 64276535.39
-89 1.78 8231790.46096 55495411.7777
-90 1.8 7198865.45512 47992625.088
-91 1.82 6304885.77339 41570857.9644
-92 1.84 5529931.32911 36064946.1544
-93 1.86 4857110.59557 31336368.341
-94 1.88 4272074.43377 27268725.7382
-95 1.9 3762612.01167 23764025.6584
-96 1.92 3318314.28383 20739619.609
-97 1.94 2930293.18879 18125675.4316
-98 1.96 2590946.89128 15863086.114
-99 1.98 2293763.15199 13901736.4186
-100 2.0 2033154.33079 12199063.3122
-101 2.02 1804318.68586 10718858.1296
-102 2.04 1603123.57305 9430268.02169
-103 2.06 1426006.91783 8306962.01537
-104 2.08 1269893.96121 7326433.30293
-105 2.1 1132126.79514 6469414.48445
-106 2.12 1010404.62602 5719386.63441
-107 2.14 902733.052344 5062166.44376
-108 2.16 807380.928986 4485558.44681
-109 2.18 722843.627253 3979061.59742
-110 2.2 647811.695319 3533621.30686
-111 2.22 581144.085827 3141419.57242
-112 2.24 521845.251959 2795697.07302
-113 2.26 469045.525153 2490602.13576
-114 2.28 421984.280794 2221062.32522
-115 2.3 379995.475978 1982675.10836
-116 2.32 342495.208369 1771614.62868
-117 2.34 308970.999537 1584552.10475
-118 2.36 278972.551763 1418587.76828
-119 2.38 252103.765513 1271192.59046
-120 2.4 228015.837009 1140158.32224
-121 2.42 206401.282366 1023554.60663
-122 2.44 186988.75765 919692.114521
-123 2.46 169538.563484 827090.818108
-124 2.48 153838.739168 744452.651831
-125 2.5 139701.665073 670637.92543
-126 2.52 126961.103835 604644.949624
-127 2.54 115469.620781 545592.416037
-128 2.56 105096.332511 492704.141327
-129 2.58 95724.9397832 445295.843157
-130 2.6 87252.0069441 402763.664479
-131 2.62 79585.4554502 364574.203947
-132 2.64 72643.2434671 330255.845328
-133 2.66 66352.2073932 299391.208536
-134 2.68 60647.0444312 271610.570248
-135 2.7 55469.4181565 246586.123584
-136 2.72 50767.1714483 224026.964698
-137 2.74 46493.633237 203674.709811
-138 2.76 42607.0073083 185299.659567
-139 2.78 39069.8329526 168697.439095
-140 2.8 35848.5085794 153686.051901
-141 2.82 32912.8705664 140103.294183
-142 2.84 30235.8206098 127804.483324
-143 2.86 27792.9956998 116660.460548
-144 2.88 25562.4755962 106555.833042
-145 2.9 23524.5233195 97387.4254387
-146 2.92 21661.3547409 89062.9145204
-147 2.94 19956.9338374 81499.6244039
-148 2.96 18396.7906059 74623.4624292
-149 2.98 16967.8589974 68367.9785194
-150 3.0 15658.3325568 62673.5329856
-151 3.02 14457.5357325 57486.5596649
-152 3.04 13355.809067 52758.912937
-153 3.06 12344.4066925 48447.2886046
-154 3.08 11415.4047444 44512.7098736
-155 3.1 10561.6194689 40920.0707567
-156 3.12 9776.5339459 37637.7301715
-157 3.14 9054.23247117 34637.1508274
-158 3.16 8389.34175838 31892.5777179
-159 3.18 7776.97821258 29380.7516608
-160 3.2 7212.7006167 27080.6538766
-161 3.22 6692.4676457 24973.2780793
-162 3.24 6212.59969004 23041.4269669
-163 3.26 5769.74452856 21269.5303734
-164 3.28 5360.84644195 19643.4826615
-165 3.3 4983.1184041 18150.4972204
-166 3.32 4634.01702836 16778.97618
-167 3.34 4311.21998136 15518.393672
-168 3.36 4012.60560869 14359.191159
-169 3.38 3736.23454428 13292.6835236
-170 3.4 3480.33310029 12310.9747549
-171 3.42 3243.27825585 11406.8822043
-172 3.44 3023.58408279 10573.8684961
-173 3.46 2819.88946345 9805.98028003
-174 3.48 2630.94697101 9097.79310596
-175 3.5 2455.61279669 8444.36177626
-176 3.52 2292.83761972 7841.17560602
-177 3.54 2141.65832756 7284.11808108
-178 3.56 2001.19050257 6769.43046025
-179 3.58 1870.62160083 6293.67891689
-180 3.6 1749.20475558 5853.72485855
-181 3.62 1636.25314534 5446.69810179
-182 3.64 1531.13487237 5069.97261409
-183 3.66 1433.26830277 4721.1445646
-184 3.68 1342.11782445 4398.01245332
-185 3.7 1257.18998347 4098.55911171
-186 3.72 1178.02996319 3820.93539003
-187 3.74 1104.21837425 3563.44536511
-188 3.76 1035.36832639 3324.53291993
-189 3.78 971.122756088 3102.76956138
-190 3.8 911.151986554 2896.84335615
-191 3.82 855.151498616 2705.54887715
-192 3.84 802.83989347 2527.77806329
-193 3.86 753.957029799 2362.51190574
-194 3.88 708.262319576 2208.81288195
-195 3.9 665.533168297 2065.81806693
-196 3.92 625.563546756 1932.73285812
-197 3.94 588.162682667 1808.82525631
-198 3.96 553.153861545 1693.42065104
-199 3.98 520.373327227 1585.89706361
-200 4.0 489.669273313 1485.68080556
-201 4.02 460.900917596 1392.24251449
-202 4.04 433.937652306 1305.09353282
-203 4.06 408.6582636 1223.78259822
-204 4.08 384.950214367 1147.89281764
-205 4.1 362.708984933 1077.03889938
-206 4.12 341.837466738 1010.86461999
-207 4.14 322.245404503 949.040505266
-208 4.16 303.848882793 891.261706073
-209 4.18 286.569853265 837.246052066
-210 4.2 270.33569919 786.732267446
-211 4.22 255.078834164 739.47833469
-212 4.24 240.736332164 695.259993326
-213 4.26 227.249586386 653.869362042
-214 4.28 214.563994495 615.113673492
-215 4.3 202.628668126 578.814112106
-216 4.32 191.396164684 544.804746089
-217 4.34 180.822239621 512.931545605
-218 4.36 170.865617553 483.051479815
-219 4.38 161.487780703 455.031686127
-220 4.4 152.652773286 428.748705595
-221 4.42 144.327020575 404.087778912
-222 4.44 136.479161479 380.942197972
-223 4.46 129.07989358 359.212708377
-224 4.48 122.101829632 338.806958688
-225 4.5 115.519364658 319.638992577
-226 4.52 109.308552789 301.628780369
-227 4.54 103.446993117 284.701786758
-228 4.56 97.9137238447 268.788571763
-229 4.58 92.6891241175 253.824422244
-230 4.6 87.7548229339 239.749011508
-231 4.62 83.0936146036 226.506084761
-232 4.64 78.6893802546 214.043168343
-233 4.66 74.5270149351 202.31130085
-234 4.68 70.5923598871 191.264784422
-235 4.7 66.8721396072 180.860954593
-236 4.72 63.353903336 171.05996726
-237 4.74 60.0259706488 161.824601429
-238 4.76 56.8773808439 153.120076496
-239 4.78 53.8978458491 144.913882966
-240 4.8 51.0777063884 137.175625538
-241 4.82 48.4078911713 129.876877635
-242 4.84 45.8798788842 122.991046476
-243 4.86 43.485662782 116.493247913
-244 4.88 41.2177176913 110.360190267
-245 4.9 39.0689692529 104.570066494
-246 4.92 37.0327652428 99.1024540566
-247 4.94 35.102848823 93.9382219092
-248 4.96 33.2733335874 89.05944408
-249 4.98 31.5386802724 84.4493193479
-250 5.0 29.8936750183 80.0920965658
-251 5.02 28.3334090704 75.9730052143
-252 5.04 26.8532598202 72.0781907976
-253 5.06 25.4488730938 68.3946547294
-254 5.08 24.116146599 64.9101983786
-255 5.1 22.8512144543 61.6133709734
-256 5.12 21.650432722 58.4934210835
-257 5.14 20.5103658787 55.5402514226
-258 5.16 19.4277741591 52.7443767307
-259 5.18 18.3996017121 50.0968845179
-260 5.2 17.4229655155 47.5893984632
-261 5.22 16.4951449988 45.2140442802
-262 5.24 15.6135723236 42.9634178757
-263 5.26 14.775823281 40.8305556374
-264 5.28 13.979608762 38.808906703
-265 5.3 13.2227667648 36.8923070701
-266 5.32 12.5032549016 35.0749554196
-267 5.34 11.8191433738 33.3513905323
-268 5.36 11.1686083831 31.7164701895
-269 5.38 10.5499259512 30.1653514539
-270 5.4 9.96146612005 28.693472236
-271 5.42 9.40168750976 27.2965340593
-272 5.44 8.86913220892 25.9704859397
-273 5.46 8.36242097742 24.7115093061
-274 5.48 7.88024874079 23.5160038893
-275 5.5 7.4213803577 22.3805745153
-276 5.52 6.98464664308 21.3020187412
-277 5.54 6.56894063048 20.2773152771
-278 5.56 6.1732140587 19.3036131423
-279 5.58 5.79647406826 18.3782215059
-280 5.6 5.43778009463 17.4986001669
-281 5.62 5.09624094585 16.6623506308
-282 5.64 4.77101205293 15.867207745
-283 5.66 4.46129288233 15.1110318537
-284 5.68 4.16632450031 14.3918014404
-285 5.7 3.88538727999 13.7076062261
-286 5.72 3.61779874199 13.0566406912
-287 5.74 3.36291152072 12.4371979973
-288 5.76 3.12011144838 11.8476642796
-289 5.78 2.8888157497 11.2865132882
-290 5.8 2.66847134042 10.7523013555
-291 5.82 2.45855322349 10.2436626676
-292 5.84 2.25856297681 9.7593048226
-293 5.86 2.06802732724 9.2980046552
-294 5.88 1.88649680546 8.85860431242
-295 5.9 1.71354447704 8.44000756375
-296 5.92 1.548764745 8.04117633127
-297 5.94 1.39177221978 7.66112742597
-298 5.96 1.24220065245 7.29892947717
-299 5.98 1.09970192753 6.9537000433
-300 6.0 0.963945111861 6.62460289254
-301 6.02 0.83461555631 6.31084544295
-302 6.04 0.711414047074 6.01167635216
-303 6.06 0.594056003831 5.72638324756
-304 6.08 0.482270721937 5.45429058822
-305 6.1 0.375800656137 5.19475765055
-306 6.12 0.274400743381 4.94717663025
-307 6.14 0.177837762511 4.71097085338
-308 6.16 0.0858897286772 4.48559308998
-309 6.18 -0.00165467948361 4.27052396409
-310 6.2 -0.0849966617872 4.06527045435
-311 6.22 -0.164327809314 3.8693644797
-312 6.24 -0.239830589745 3.68236156522
-313 6.26 -0.311678806773 3.50383958321
-314 6.28 -0.380038035049 3.33339756513
-315 6.3 -0.445066032049 3.17065458013
-316 6.32 -0.506913128135 3.0152486763
-317 6.34 -0.56572259604 2.866835881
-318 6.36 -0.621631000928 2.72508925658
-319 6.38 -0.674768532081 2.58969800863
-320 6.4 -0.725259317268 2.46036664323
-321 6.42 -0.773221720709 2.33681417085
-322 6.44 -0.818768625574 2.21877335375
-323 6.46 -0.862007701832 2.10598999469
-324 6.48 -0.90304166028 1.99822226439
-325 6.5 -0.941968493479 1.8952400656
-326 6.52 -0.978881704324 1.79682443166
-327 6.54 -1.01387052292 1.70276695755
-328 6.56 -1.04702011237 1.61286926168
-329 6.58 -1.07841176412 1.52694247655
-330 6.6 -1.10812308336 1.44480676668
-331 6.62 -1.13622816508 1.36629087245
-332 6.64 -1.1627977612 1.29123167801
-333 6.66 -1.18789943936 1.21947380239
-334 6.68 -1.21159773365 1.15086921208
-335 6.7 -1.23395428792 1.08527685416
-336 6.72 -1.25502799183 1.02256230873
-337 6.74 -1.27487511024 0.962597459596
-338 6.76 -1.2935494061 0.90526018218
-339 6.78 -1.31110225728 0.850434047748
-340 6.8 -1.32758276773 0.798008043011
-341 6.82 -1.34303787302 0.747876304295
-342 6.84 -1.35751244086 0.699937865467
-343 6.86 -1.3710493666 0.654096418865
-344 6.88 -1.38368966412 0.610260088543
-345 6.9 -1.3954725523 0.568341215144
-346 6.92 -1.40643553728 0.528256151786
-347 6.94 -1.41661449078 0.489925070364
-348 6.96 -1.42604372459 0.453271777711
-349 6.98 -1.43475606153 0.418223541087
-350 7.0 -1.44278290299 0.384710922497
-351 7.02 -1.45015429321 0.352667621378
-352 7.04 -1.45689898057 0.322030325194
-353 7.06 -1.46304447588 0.292738567537
-354 7.08 -1.46861710792 0.264734593325
-355 7.1 -1.47364207647 0.237963230734
-356 7.12 -1.47814350264 0.2123717695
-357 7.14 -1.482144477 0.187909845266
-358 7.16 -1.48566710537 0.16452932965
-359 7.18 -1.48873255248 0.142184225751
-360 7.2 -1.49136108362 0.120830568787
-361 7.22 -1.49357210429 0.100426331626
-362 7.24 -1.49538419809 0.0809313349308
-363 7.26 -1.4968151628 0.0623071617066
-364 7.28 -1.49788204479 0.044517076001
-365 7.3 -1.49860117187 0.0275259455594
-366 7.32 -1.49898818464 0.0113001682279
-367 7.34 -1.49905806636 -0.00419239808778
-368 7.36 -1.4988251715 -0.0189825020854
-369 7.38 -1.49830325295 -0.0330995625254
-370 7.4 -1.49750548803 -0.0465717286462
-371 7.42 -1.49644450327 -0.0594259376903
-372 7.44 -1.49513239812 -0.0716879696855
-373 7.46 -1.49358076759 -0.0833824996199
-374 7.48 -1.4918007238 -0.0945331471409
-375 7.5 -1.48980291663 -0.105162523901
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-1067 21.34 -0.0244653636377 -0.0228255662547
-1068 21.36 -0.0240094932312 -0.0227615143929
-1069 21.38 -0.0235549014661 -0.0226977019182
-1070 21.4 -0.023101583566 -0.0226341277136
-1071 21.42 -0.0226495347765 -0.0225707906687
-1072 21.44 -0.0221987503655 -0.0225076896791
-1073 21.46 -0.021749225623 -0.0224448236465
-1074 21.48 -0.0213009558606 -0.0223821914788
-1075 21.5 -0.020853936412 -0.02231979209
-1076 21.52 -0.0204081626323 -0.0222576244002
-1077 21.54 -0.0199636298985 -0.0221956873354
-1078 21.56 -0.0195203336085 -0.0221339798275
-1079 21.58 -0.0190782691821 -0.0220725008144
-1080 21.6 -0.0186374320597 -0.02201124924
-1081 21.62 -0.0181978177032 -0.0219502240539
-1082 21.64 -0.0177594215953 -0.0218894242115
-1083 21.66 -0.0173222392394 -0.0218288486741
-1084 21.68 -0.0168862661598 -0.0217684964086
-1085 21.7 -0.0164514979014 -0.0217083663878
-1086 21.72 -0.0160179300295 -0.0216484575898
-1087 21.74 -0.0155855581298 -0.0215887689986
-1088 21.76 -0.0151543778082 -0.0215292996039
-1089 21.78 -0.014724384691 -0.0214700484006
-1090 21.8 -0.0142955744243 -0.0214110143895
-1091 21.82 -0.0138679426741 -0.0213521965765
-1092 21.84 -0.0134414851265 -0.0212935939733
-1093 21.86 -0.013016197487 -0.0212352055967
-1094 21.88 -0.0125920754809 -0.0211770304692
-1095 21.9 -0.012169114853 -0.0211190676184
-1096 21.92 -0.0117473113675 -0.0210613160772
-1097 21.94 -0.0113266608076 -0.021003774884
-1098 21.96 -0.0109071589762 -0.0209464430823
-1099 21.98 -0.0104888016947 -0.0208893197208
-1100 22.0 -0.010071584804 -0.0208324038534
-1101 22.02 -0.00965550416359 -0.0207756945391
-1102 22.04 -0.0092405556517 -0.020719190842
-1103 22.06 -0.00882673516534 -0.0206628918315
-1104 22.08 -0.00841403862003 -0.0206067965819
-1105 22.1 -0.0080024619498 -0.0205509041723
-1106 22.12 -0.00759200110698 -0.0204952136871
-1107 22.14 -0.00718265206222 -0.0204397242155
-1108 22.16 -0.00677441080431 -0.0203844348517
-1109 22.18 -0.00636727334011 -0.0203293446947
-1110 22.2 -0.00596123569445 -0.0202744528484
-1111 22.22 -0.00555629391005 -0.0202197584216
-1112 22.24 -0.00515244404737 -0.0201652605278
-1113 22.26 -0.00474968218459 -0.0201109582853
-1114 22.28 -0.00434800441746 -0.0200568508172
-1115 22.3 -0.00394740685922 -0.0200029372512
-1116 22.32 -0.00354788564052 -0.0199492167196
-1117 22.34 -0.0031494369093 -0.0198956883597
-1118 22.36 -0.00275205683071 -0.0198423513132
-1119 22.38 -0.00235574158704 -0.0197892047262
-1120 22.4 -0.00196048737759 -0.0197362477497
-1121 22.42 -0.00156629041861 -0.0196834795391
-1122 22.44 -0.00117314694319 -0.0196308992543
-1123 22.46 -0.000781053201174 -0.0195785060596
-1124 22.48 -0.000390005459079 -0.019526299124
-1125 22.5 0.0 -0.0194742776206
-1126 22.52 0.0 0.0
-1127 22.54 0.0 0.0
-1128 22.56 0.0 0.0
-1129 22.58 0.0 0.0
-1130 22.6 0.0 0.0
diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/DLPC.xyz b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/DLPC.xyz
deleted file mode 100644
index 8ebfd8ef07..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/DLPC.xyz
+++ /dev/null
@@ -1,6 +0,0 @@
-4
- DLPC coarse-grained lipid
-  4          0.000000        0.000000       30.000000
-  2          0.000000        0.000000       22.500000
-  3          0.000000        0.000000       15.000000
-  3          0.000000        0.000000        7.500000
diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/DPPC.xyz b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/DPPC.xyz
deleted file mode 100644
index c25a2dbd1a..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/DPPC.xyz
+++ /dev/null
@@ -1,7 +0,0 @@
-5
- DPPC coarse-grained lipid
-  1          0.000000        0.000000       33.750000
-  2          0.000000        0.000000       26.250000
-  3          0.000000        0.000000       18.750000
-  3          0.000000        0.000000       11.250000
-  3          0.000000        0.000000        3.750000
diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/README.sh b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/README.sh
deleted file mode 100755
index 8df6285caf..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/README.sh
+++ /dev/null
@@ -1,18 +0,0 @@
-# Here we generate the starting coordinates of the simulation
-# using PACKMOL
-
-# Running these three commands will probably take hours or even days.
-# (It depends on how dense and how uniformly you need the packing to be.)
-# NOTE: If PACKMOL gets stuck in an endless loop, then edit the corresponding
-# "inp" file.  This should not happen.  You can also usually interrupt
-# packmol after 30 minutes, and the solution at that point should be good
-# enough for use.
-
-packmol < step1_proteins.inp   # This step determines the protein's location
-                               # It takes ~20 minutes (on an intel i7)
-packmol < step2_innerlayer.inp # This step builds the inner monolayer
-                               # It takes ~90 minutes
-packmol < step3_outerlayer.inp # This step builds the outer monolayer
-                               # It takes ~4 hours
-
-# This should create a file named "system.xyz" (which moltemplate will read).
diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/protein.xyz b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/protein.xyz
deleted file mode 100644
index 75557e6ffb..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/protein.xyz
+++ /dev/null
@@ -1,75 +0,0 @@
-73
-
-6 -2.11383 -5.225 -29.7
-6 -5.225 -2.11383 -26.4
-7 -8.33617 -5.225 -23.1
-7 -5.225 -8.33617 -19.8
-6 -2.11383 -5.225 -16.5
-6 -5.225 -2.11383 -13.2
-7 -8.33617 -5.225 -9.9
-7 -5.225 -8.33617 -6.6
-6 -2.11383 -5.225 -3.3
-6 -5.225 -2.11383 0
-7 -8.33617 -5.225 3.3
-7 -5.225 -8.33617 6.6
-6 -2.11383 -5.225 9.9
-6 -5.225 -2.11383 13.2
-7 -8.33617 -5.225 16.5
-7 -5.225 -8.33617 19.8
-6 5.225 -2.11383 -26.4
-6 2.11383 -5.225 -23.1
-7 5.225 -8.33617 -19.8
-7 8.33617 -5.225 -16.5
-6 5.225 -2.11383 -13.2
-6 2.11383 -5.225 -9.9
-7 5.225 -8.33617 -6.6
-7 8.33617 -5.225 -3.3
-6 5.225 -2.11383 0
-6 2.11383 -5.225 3.3
-7 5.225 -8.33617 6.6
-7 8.33617 -5.225 9.9
-6 5.225 -2.11383 13.2
-6 2.11383 -5.225 16.5
-7 5.225 -8.33617 19.8
-7 8.33617 -5.225 23.1
-6 2.11383 5.225 -23.1
-6 5.225 2.11383 -19.8
-7 8.33617 5.225 -16.5
-7 5.225 8.33617 -13.2
-6 2.11383 5.225 -9.9
-6 5.225 2.11383 -6.6
-7 8.33617 5.225 -3.3
-7 5.225 8.33617 0
-6 2.11383 5.225 3.3
-6 5.225 2.11383 6.6
-7 8.33617 5.225 9.9
-7 5.225 8.33617 13.2
-6 2.11383 5.225 16.5
-6 5.225 2.11383 19.8
-7 8.33617 5.225 23.1
-7 5.225 8.33617 26.4
-6 -5.225 2.11383 -19.8
-6 -2.11383 5.225 -16.5
-7 -5.225 8.33617 -13.2
-7 -8.33617 5.225 -9.9
-6 -5.225 2.11383 -6.6
-6 -2.11383 5.225 -3.3
-7 -5.225 8.33617 0
-7 -8.33617 5.225 3.3
-6 -5.225 2.11383 6.6
-6 -2.11383 5.225 9.9
-7 -5.225 8.33617 13.2
-7 -8.33617 5.225 16.5
-6 -5.225 2.11383 19.8
-6 -2.11383 5.225 23.1
-7 -5.225 8.33617 26.4
-7 -8.33617 5.225 29.7
-8 -3.35683 -4.56775 24.0698
-8 0.795667 -6.90708 26.8152
-8 4.78683 -3.13225 27.0802
-8 2.75642 6.08575 -28.7448
-8 6.54133 3.72717 -31.9651
-8 5.58525 -1.68575 -31.7552
-8 3.35683 4.56775 29.8448
-8 -0.795667 6.90708 32.5903
-8 -4.78683 3.13225 32.8552
diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/step1_proteins.inp b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/step1_proteins.inp
deleted file mode 100644
index abb48db7d6..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/step1_proteins.inp
+++ /dev/null
@@ -1,49 +0,0 @@
-# Step 1: Create a sphere of proteins lying
-#         (In step 2 we will pack lipids around these proteins
-#
-# ----- Run using: -----
-# packmol < step1_proteins.inp
-#    (This takes about 30 minutes on an Intel i7 processor)
-
-
-# ----- Settings:  -----
-
-# All the atoms from diferent proteins will be at least 50.0 Angstrons apart.
-tolerance 50.0
-# (Setting "discale" to 2.0 increases the typical separation 
-#  distance to approximately 2.0*50.0 = 100.0 Angstroms.)
-discale 2.0
-# The other parameters below are optional:
-nloop 10000
-maxit 20
-seed 12345
-sidemax 3000.0
-# What fraction of the molecules are moved during "large moves"? (default 0.05)
-movefrac 0.05
-
-
-# The output file name
-
-output step1_proteins.xyz
-
-
-# File types are in xyz format
-
-filetype xyz
-
-
-
-# First, specify the protein inclusions
-# We will pack the lipids around these later
-
-structure protein.xyz
-  number 120
-  atoms 68 69 70
-    inside sphere 0. 0. 0. 273.75
-  end atoms
-  atoms 65 66 67 71 72 73
-    outside sphere 0. 0. 0. 325.0
-  end atoms
-end structure 
-
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/step2_innerlayer.inp b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/step2_innerlayer.inp
deleted file mode 100644
index 9f61960f2e..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/step2_innerlayer.inp
+++ /dev/null
@@ -1,70 +0,0 @@
-# NOTE: YOU MUST COMPLETE STEP 1 BEFORE RUNNING PACKMOL ON THIS FILE
-
-# Step 2: Pack the lipids in the inner monolayer around the proteins from step1.
-#
-# ----- Run using: -----
-# packmol < step2_innerlayer.inp
-#    (This takes about 90 minutes on an Intel i7 processor)
-
-
-# ----- Settings:  -----
-
-# All the atoms from diferent molecules will be at least 5.5 Angstrons apart
-tolerance 5.5
-# (Setting "discale" to 1.4 increases the typical separation 
-#  distance to approximately 1.4*5.5 = 7.7 Angstroms.)
-discale 1.4
-# The other parameters below are optional:
-nloop 10000
-maxit 20
-seed 12345
-sidemax 3000.0
-# What fraction of the molecules are moved during "large moves"? (default 0.05)
-movefrac 0.05
-
-
-# The output file name
-
-output step2_innerlayer.xyz
-
-# File types are in xyz format
-
-filetype xyz
-
-
-# The proteins whose position we determined earlier in step 1
-# will be frozen in place during this step.
-
-structure step1_proteins.xyz
-  number 1 
-  fixed 0. 0. 0. 0. 0. 0.
-end structure
-
-
-# 9500 DPPC lipids will be put in a shell with their hydrophilic heads
-# (atom 1) pointing inwards, and their tails (atom 5) pointing outwards.
-
-
-structure DPPC.xyz
-  number 9500
-  atoms 1
-    inside sphere 0. 0. 0. 270.0
-  end atoms
-  atoms 5
-    outside sphere 0. 0. 0. 295.0
-  end atoms
-end structure 
-
-# 9500 DLPC lipids will be put in a shell with their hydrophilic heads
-# (atom 1) pointing inwards, and their tails (atom 4) pointing outwards.
-
-structure DLPC.xyz
-  number 9500
-  atoms 1
-    inside sphere 0. 0. 0. 273.0 
-  end atoms
-  atoms 4
-    outside sphere 0. 0. 0. 295.0
-  end atoms
-end structure 
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/step3_outerlayer.inp b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/step3_outerlayer.inp
deleted file mode 100644
index bed1c04246..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/step3_outerlayer.inp
+++ /dev/null
@@ -1,70 +0,0 @@
-# NOTE: YOU MUST COMPLETE STEPS 1 AND 2 BEFORE RUNNING PACKMOL ON THIS FILE
-
-# Step 3: Pack the lipids in the outer monolayer around the proteins from step1.
-#
-# ----- Run using: -----
-# packmol < step3_outerlayer.inp
-#    (This takes about 4 hours on an Intel i7 processor)
-
-
-# ----- Settings:  -----
-
-# All the atoms from diferent molecules will be at least 5.5 Angstrons apart
-tolerance 5.5
-# (Setting "discale" to 1.4 increases the typical separation 
-#  distance to approximately 1.4*5.5 = 7.7 Angstroms.)
-discale 1.4
-# The other parameters below are optional:
-nloop 10000
-maxit 20
-seed 12345
-sidemax 3000.0
-# What fraction of the molecules are moved during "large moves"? (default 0.05)
-movefrac 0.05
-
-
-# The output file name
-
-output step3_outerlayer.xyz
-
-# File types are in xyz format
-
-filetype xyz
-
-
-# The proteins and lipids whose position we determined earlier in steps 1-2
-# will be frozen in place during this step.
-
-structure step2_innerlayer.xyz
-  number 1 
-  fixed 0. 0. 0. 0. 0. 0.
-end structure
-
-
-# 12500 DPPC lipids will be put in a shell with their hydrophilic heads
-# (atom 1) pointing outwards, and their tails (atom 5) pointing inwards.
-
-
-structure DPPC.xyz
-  number 12500
-  atoms 5
-    inside sphere 0. 0. 0. 310.0
-  end atoms
-  atoms 1
-    outside sphere 0. 0. 0. 336.0
-  end atoms
-end structure 
-
-# 12500 DLPC lipids will be put in a shell with their hydrophilic heads
-# (atom 1) pointing outwards, and their tails (atom 4) pointing inwards.
-
-structure DLPC.xyz
-  number 12500
-  atoms 4
-    inside sphere 0. 0. 0. 313.0 
-  end atoms
-  atoms 1
-    outside sphere 0. 0. 0. 332.0
-  end atoms
-end structure 
-
diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/run.in.min b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/run.in.min
deleted file mode 100644
index 9cb2d93003..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/run.in.min
+++ /dev/null
@@ -1,46 +0,0 @@
-# -------- REQUIREMENTS: ---------
-# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# 2) It also may require additional features and bug fixes for LAMMPS.
-#   So, after typing "make yes-user-misc" in to the shell, ...
-#   be sure to download and copy the "additional_lammps_code" from 
-#   http://moltemplate.org     (upper-left corner menu)
-# 3) Unpack it
-# 4) copy the .cpp and .h files to the src folding of your lammps installation.
-# 5) Compile LAMMPS.
-#
-# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style"
-# then you made a mistake in the instructions above.
-
-
-
-# -- Init section --
-
-include system.in.init
-
-# -- Atom definition section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run section --
-
-dump            1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
-
-# minimize 
-
-minimize 1.0e-5 1.0e-7 5000 20000
-
-#   If minimization crashes, then instead try Langevin dynamics 
-#   with a small timestep and a fast damping parameter.  For example:
-#
-# timestep 0.05
-# fix fxlan all langevin 300.0 300.0 100.0 48279
-# fix fxnve all nve
-#
-# run 10000
-
-write_data  system_after_min.data
diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/run.in.nvt b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/run.in.nvt
deleted file mode 100644
index 253c042670..0000000000
--- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/run.in.nvt
+++ /dev/null
@@ -1,63 +0,0 @@
-# -------- REQUIREMENTS: ---------
-# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# 2) It also may require additional features and bug fixes for LAMMPS.
-#   So, after typing "make yes-user-misc" in to the shell, ...
-#   be sure to download and copy the "additional_lammps_code" from 
-#   http://moltemplate.org     (upper-left corner menu)
-# 3) Unpack it
-# 4) copy the .cpp and .h files to the src folding of your lammps installation.
-# 5) Compile LAMMPS.
-#
-# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style"
-# then you made a mistake in the instructions above.
-#
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-# Commenting out:
-#
-# read_data       system.data
-#
-# Instead read the data file created by "run.in.min".
-
-read_data    system_after_min.data
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-# Just in case the previous minimization failed, try again.
-# (I don't know why this helps, but sometimes it does.  Magic.)
-
-minimize 1.0e-5 1.0e-7 5000 20000
-
-# Run main simulation
-
-timestep      10.0  # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs
-dump          1 all custom 2500 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-
-thermo_style  custom step temp pe etotal vol epair ebond eangle
-thermo        100  # time interval for printing out "thermo" data
-
-
-
-
-fix fxlan all langevin 300.0 300.0 120 48279
-fix fxnve all nve
-
-# Note: The energy scale "epsilon" = 2.75kJ/mole = 330.7485200981 Kelvin*kB.
-#       So a temperature of 300.0 Kelvin corresponds to 0.907033536873*epsilon.
-# Note: The langevin damping parameter "120" corresponds to 
-#       the 0.12ps damping time used in Watson et. al JCP 2011.
-
-run           1000000
-
-write_data system_after_nvt.data
-
diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README.TXT b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README.TXT
deleted file mode 100644
index c3173a1e19..0000000000
--- a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README.TXT
+++ /dev/null
@@ -1,17 +0,0 @@
-
-This directory contains an example of a couarse-grained (vaguely protein-like)
-heteropolymer consisting of 14 residues, each of which has 2 atoms
-(one backbone atom, one residue atom.)
-
-There are two types of residues, H and P.
-The R-atom for the H residue are attracted to eachother.
-All other atoms are repulsive.
-
-Instructions on how to build LAMMPS input files and 
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step2)
-README_run.sh
diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README_run.sh b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README_run.sh
deleted file mode 100755
index 1347aebbb4..0000000000
--- a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README_run.sh
+++ /dev/null
@@ -1,20 +0,0 @@
-# --- Running LAMMPS ---
-#  -- Prerequisites: --
-# The "run.in.nvt" file is a LAMMPS input script containing
-# references to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_linux" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_linux -i run.in.nvt
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_linux -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README_setup.sh b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README_setup.sh
deleted file mode 100755
index acc5fbbaad..0000000000
--- a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README_setup.sh
+++ /dev/null
@@ -1,23 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README_visualize.txt b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README_visualize.txt
deleted file mode 100644
index 5d97ea56ad..0000000000
--- a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README_visualize.txt
+++ /dev/null
@@ -1,86 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/images/2bead_heteropolymer_t=0.jpg b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/images/2bead_heteropolymer_t=0.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/images/for_visualization/psf_file_created_by_topotools/system.psf
deleted file mode 100644
index 8e82afaec3..0000000000
--- a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/images/for_visualization/psf_file_created_by_topotools/system.psf
+++ /dev/null
@@ -1,1728 +0,0 @@
-PSF
-
-       1 !NTITLE
- REMARKS VMD-generated NAMD/X-Plor PSF structure file
-
-     756 !NATOM
-       1      1         1    1      0.000000       13.0000           0
-       2      1         3    3      0.000000       50.0000           0
-       3      1         1    1      0.000000       13.0000           0
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-     624      23        2    2      0.000000       50.0000           0
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-     626      23        2    2      0.000000       50.0000           0
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-     635      23        1    1      0.000000       13.0000           0
-     636      23        2    2      0.000000       50.0000           0
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-     638      23        2    2      0.000000       50.0000           0
-     639      23        1    1      0.000000       13.0000           0
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-     641      23        1    1      0.000000       13.0000           0
-     642      23        3    3      0.000000       50.0000           0
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-     661      24        1    1      0.000000       13.0000           0
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-     663      24        1    1      0.000000       13.0000           0
-     664      24        2    2      0.000000       50.0000           0
-     665      24        1    1      0.000000       13.0000           0
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-     712      26        2    2      0.000000       50.0000           0
-     713      26        1    1      0.000000       13.0000           0
-     714      26        3    3      0.000000       50.0000           0
-     715      26        1    1      0.000000       13.0000           0
-     716      26        3    3      0.000000       50.0000           0
-     717      26        1    1      0.000000       13.0000           0
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-     719      26        1    1      0.000000       13.0000           0
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-     721      26        1    1      0.000000       13.0000           0
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-     724      26        2    2      0.000000       50.0000           0
-     725      26        1    1      0.000000       13.0000           0
-     726      26        3    3      0.000000       50.0000           0
-     727      26        1    1      0.000000       13.0000           0
-     728      26        3    3      0.000000       50.0000           0
-     729      27        1    1      0.000000       13.0000           0
-     730      27        3    3      0.000000       50.0000           0
-     731      27        1    1      0.000000       13.0000           0
-     732      27        3    3      0.000000       50.0000           0
-     733      27        1    1      0.000000       13.0000           0
-     734      27        2    2      0.000000       50.0000           0
-     735      27        1    1      0.000000       13.0000           0
-     736      27        2    2      0.000000       50.0000           0
-     737      27        1    1      0.000000       13.0000           0
-     738      27        2    2      0.000000       50.0000           0
-     739      27        1    1      0.000000       13.0000           0
-     740      27        2    2      0.000000       50.0000           0
-     741      27        1    1      0.000000       13.0000           0
-     742      27        3    3      0.000000       50.0000           0
-     743      27        1    1      0.000000       13.0000           0
-     744      27        3    3      0.000000       50.0000           0
-     745      27        1    1      0.000000       13.0000           0
-     746      27        3    3      0.000000       50.0000           0
-     747      27        1    1      0.000000       13.0000           0
-     748      27        2    2      0.000000       50.0000           0
-     749      27        1    1      0.000000       13.0000           0
-     750      27        2    2      0.000000       50.0000           0
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-     752      27        2    2      0.000000       50.0000           0
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-     755      27        1    1      0.000000       13.0000           0
-     756      27        3    3      0.000000       50.0000           0
-
-     729 !NBOND: bonds
-       1       2       1       3       3       4       3       5
-       5       6       5       7       7       8       7       9
-       9      10       9      11      11      12      11      13
-      13      14      13      15      15      16      15      17
-      17      18      17      19      19      20      19      21
-      21      22      21      23      23      24      23      25
-      25      26      25      27      27      28      29      30
-      29      31      31      32      31      33      33      34
-      33      35      35      36      35      37      37      38
-      37      39      39      40      39      41      41      42
-      41      43      43      44      43      45      45      46
-      45      47      47      48      47      49      49      50
-      49      51      51      52      51      53      53      54
-      53      55      55      56      57      58      57      59
-      59      60      59      61      61      62      61      63
-      63      64      63      65      65      66      65      67
-      67      68      67      69      69      70      69      71
-      71      72      71      73      73      74      73      75
-      75      76      75      77      77      78      77      79
-      79      80      79      81      81      82      81      83
-      83      84      85      86      85      87      87      88
-      87      89      89      90      89      91      91      92
-      91      93      93      94      93      95      95      96
-      95      97      97      98      97      99      99     100
-      99     101     101     102     101     103     103     104
-     103     105     105     106     105     107     107     108
-     107     109     109     110     109     111     111     112
-     113     114     113     115     115     116     115     117
-     117     118     117     119     119     120     119     121
-     121     122     121     123     123     124     123     125
-     125     126     125     127     127     128     127     129
-     129     130     129     131     131     132     131     133
-     133     134     133     135     135     136     135     137
-     137     138     137     139     139     140     141     142
-     141     143     143     144     143     145     145     146
-     145     147     147     148     147     149     149     150
-     149     151     151     152     151     153     153     154
-     153     155     155     156     155     157     157     158
-     157     159     159     160     159     161     161     162
-     161     163     163     164     163     165     165     166
-     165     167     167     168     169     170     169     171
-     171     172     171     173     173     174     173     175
-     175     176     175     177     177     178     177     179
-     179     180     179     181     181     182     181     183
-     183     184     183     185     185     186     185     187
-     187     188     187     189     189     190     189     191
-     191     192     191     193     193     194     193     195
-     195     196     197     198     197     199     199     200
-     199     201     201     202     201     203     203     204
-     203     205     205     206     205     207     207     208
-     207     209     209     210     209     211     211     212
-     211     213     213     214     213     215     215     216
-     215     217     217     218     217     219     219     220
-     219     221     221     222     221     223     223     224
-     225     226     225     227     227     228     227     229
-     229     230     229     231     231     232     231     233
-     233     234     233     235     235     236     235     237
-     237     238     237     239     239     240     239     241
-     241     242     241     243     243     244     243     245
-     245     246     245     247     247     248     247     249
-     249     250     249     251     251     252     253     254
-     253     255     255     256     255     257     257     258
-     257     259     259     260     259     261     261     262
-     261     263     263     264     263     265     265     266
-     265     267     267     268     267     269     269     270
-     269     271     271     272     271     273     273     274
-     273     275     275     276     275     277     277     278
-     277     279     279     280     281     282     281     283
-     283     284     283     285     285     286     285     287
-     287     288     287     289     289     290     289     291
-     291     292     291     293     293     294     293     295
-     295     296     295     297     297     298     297     299
-     299     300     299     301     301     302     301     303
-     303     304     303     305     305     306     305     307
-     307     308     309     310     309     311     311     312
-     311     313     313     314     313     315     315     316
-     315     317     317     318     317     319     319     320
-     319     321     321     322     321     323     323     324
-     323     325     325     326     325     327     327     328
-     327     329     329     330     329     331     331     332
-     331     333     333     334     333     335     335     336
-     337     338     337     339     339     340     339     341
-     341     342     341     343     343     344     343     345
-     345     346     345     347     347     348     347     349
-     349     350     349     351     351     352     351     353
-     353     354     353     355     355     356     355     357
-     357     358     357     359     359     360     359     361
-     361     362     361     363     363     364     365     366
-     365     367     367     368     367     369     369     370
-     369     371     371     372     371     373     373     374
-     373     375     375     376     375     377     377     378
-     377     379     379     380     379     381     381     382
-     381     383     383     384     383     385     385     386
-     385     387     387     388     387     389     389     390
-     389     391     391     392     393     394     393     395
-     395     396     395     397     397     398     397     399
-     399     400     399     401     401     402     401     403
-     403     404     403     405     405     406     405     407
-     407     408     407     409     409     410     409     411
-     411     412     411     413     413     414     413     415
-     415     416     415     417     417     418     417     419
-     419     420     421     422     421     423     423     424
-     423     425     425     426     425     427     427     428
-     427     429     429     430     429     431     431     432
-     431     433     433     434     433     435     435     436
-     435     437     437     438     437     439     439     440
-     439     441     441     442     441     443     443     444
-     443     445     445     446     445     447     447     448
-     449     450     449     451     451     452     451     453
-     453     454     453     455     455     456     455     457
-     457     458     457     459     459     460     459     461
-     461     462     461     463     463     464     463     465
-     465     466     465     467     467     468     467     469
-     469     470     469     471     471     472     471     473
-     473     474     473     475     475     476     477     478
-     477     479     479     480     479     481     481     482
-     481     483     483     484     483     485     485     486
-     485     487     487     488     487     489     489     490
-     489     491     491     492     491     493     493     494
-     493     495     495     496     495     497     497     498
-     497     499     499     500     499     501     501     502
-     501     503     503     504     505     506     505     507
-     507     508     507     509     509     510     509     511
-     511     512     511     513     513     514     513     515
-     515     516     515     517     517     518     517     519
-     519     520     519     521     521     522     521     523
-     523     524     523     525     525     526     525     527
-     527     528     527     529     529     530     529     531
-     531     532     533     534     533     535     535     536
-     535     537     537     538     537     539     539     540
-     539     541     541     542     541     543     543     544
-     543     545     545     546     545     547     547     548
-     547     549     549     550     549     551     551     552
-     551     553     553     554     553     555     555     556
-     555     557     557     558     557     559     559     560
-     561     562     561     563     563     564     563     565
-     565     566     565     567     567     568     567     569
-     569     570     569     571     571     572     571     573
-     573     574     573     575     575     576     575     577
-     577     578     577     579     579     580     579     581
-     581     582     581     583     583     584     583     585
-     585     586     585     587     587     588     589     590
-     589     591     591     592     591     593     593     594
-     593     595     595     596     595     597     597     598
-     597     599     599     600     599     601     601     602
-     601     603     603     604     603     605     605     606
-     605     607     607     608     607     609     609     610
-     609     611     611     612     611     613     613     614
-     613     615     615     616     617     618     617     619
-     619     620     619     621     621     622     621     623
-     623     624     623     625     625     626     625     627
-     627     628     627     629     629     630     629     631
-     631     632     631     633     633     634     633     635
-     635     636     635     637     637     638     637     639
-     639     640     639     641     641     642     641     643
-     643     644     645     646     645     647     647     648
-     647     649     649     650     649     651     651     652
-     651     653     653     654     653     655     655     656
-     655     657     657     658     657     659     659     660
-     659     661     661     662     661     663     663     664
-     663     665     665     666     665     667     667     668
-     667     669     669     670     669     671     671     672
-     673     674     673     675     675     676     675     677
-     677     678     677     679     679     680     679     681
-     681     682     681     683     683     684     683     685
-     685     686     685     687     687     688     687     689
-     689     690     689     691     691     692     691     693
-     693     694     693     695     695     696     695     697
-     697     698     697     699     699     700     701     702
-     701     703     703     704     703     705     705     706
-     705     707     707     708     707     709     709     710
-     709     711     711     712     711     713     713     714
-     713     715     715     716     715     717     717     718
-     717     719     719     720     719     721     721     722
-     721     723     723     724     723     725     725     726
-     725     727     727     728     729     730     729     731
-     731     732     731     733     733     734     733     735
-     735     736     735     737     737     738     737     739
-     739     740     739     741     741     742     741     743
-     743     744     743     745     745     746     745     747
-     747     748     747     749     749     750     749     751
-     751     752     751     753     753     754     753     755
-     755     756
-
-    1026 !NTHETA: angles
-       1       3       5       3       5       7       5       7       9
-       7       9      11       9      11      13      11      13      15
-      13      15      17      15      17      19      17      19      21
-      19      21      23      21      23      25      23      25      27
-      29      31      33      31      33      35      33      35      37
-      35      37      39      37      39      41      39      41      43
-      41      43      45      43      45      47      45      47      49
-      47      49      51      49      51      53      51      53      55
-      57      59      61      59      61      63      61      63      65
-      63      65      67      65      67      69      67      69      71
-      69      71      73      71      73      75      73      75      77
-      75      77      79      77      79      81      79      81      83
-      85      87      89      87      89      91      89      91      93
-      91      93      95      93      95      97      95      97      99
-      97      99     101      99     101     103     101     103     105
-     103     105     107     105     107     109     107     109     111
-     113     115     117     115     117     119     117     119     121
-     119     121     123     121     123     125     123     125     127
-     125     127     129     127     129     131     129     131     133
-     131     133     135     133     135     137     135     137     139
-     141     143     145     143     145     147     145     147     149
-     147     149     151     149     151     153     151     153     155
-     153     155     157     155     157     159     157     159     161
-     159     161     163     161     163     165     163     165     167
-     169     171     173     171     173     175     173     175     177
-     175     177     179     177     179     181     179     181     183
-     181     183     185     183     185     187     185     187     189
-     187     189     191     189     191     193     191     193     195
-     197     199     201     199     201     203     201     203     205
-     203     205     207     205     207     209     207     209     211
-     209     211     213     211     213     215     213     215     217
-     215     217     219     217     219     221     219     221     223
-     225     227     229     227     229     231     229     231     233
-     231     233     235     233     235     237     235     237     239
-     237     239     241     239     241     243     241     243     245
-     243     245     247     245     247     249     247     249     251
-     253     255     257     255     257     259     257     259     261
-     259     261     263     261     263     265     263     265     267
-     265     267     269     267     269     271     269     271     273
-     271     273     275     273     275     277     275     277     279
-     281     283     285     283     285     287     285     287     289
-     287     289     291     289     291     293     291     293     295
-     293     295     297     295     297     299     297     299     301
-     299     301     303     301     303     305     303     305     307
-     309     311     313     311     313     315     313     315     317
-     315     317     319     317     319     321     319     321     323
-     321     323     325     323     325     327     325     327     329
-     327     329     331     329     331     333     331     333     335
-     337     339     341     339     341     343     341     343     345
-     343     345     347     345     347     349     347     349     351
-     349     351     353     351     353     355     353     355     357
-     355     357     359     357     359     361     359     361     363
-     365     367     369     367     369     371     369     371     373
-     371     373     375     373     375     377     375     377     379
-     377     379     381     379     381     383     381     383     385
-     383     385     387     385     387     389     387     389     391
-     393     395     397     395     397     399     397     399     401
-     399     401     403     401     403     405     403     405     407
-     405     407     409     407     409     411     409     411     413
-     411     413     415     413     415     417     415     417     419
-     421     423     425     423     425     427     425     427     429
-     427     429     431     429     431     433     431     433     435
-     433     435     437     435     437     439     437     439     441
-     439     441     443     441     443     445     443     445     447
-     449     451     453     451     453     455     453     455     457
-     455     457     459     457     459     461     459     461     463
-     461     463     465     463     465     467     465     467     469
-     467     469     471     469     471     473     471     473     475
-     477     479     481     479     481     483     481     483     485
-     483     485     487     485     487     489     487     489     491
-     489     491     493     491     493     495     493     495     497
-     495     497     499     497     499     501     499     501     503
-     505     507     509     507     509     511     509     511     513
-     511     513     515     513     515     517     515     517     519
-     517     519     521     519     521     523     521     523     525
-     523     525     527     525     527     529     527     529     531
-     533     535     537     535     537     539     537     539     541
-     539     541     543     541     543     545     543     545     547
-     545     547     549     547     549     551     549     551     553
-     551     553     555     553     555     557     555     557     559
-     561     563     565     563     565     567     565     567     569
-     567     569     571     569     571     573     571     573     575
-     573     575     577     575     577     579     577     579     581
-     579     581     583     581     583     585     583     585     587
-     589     591     593     591     593     595     593     595     597
-     595     597     599     597     599     601     599     601     603
-     601     603     605     603     605     607     605     607     609
-     607     609     611     609     611     613     611     613     615
-     617     619     621     619     621     623     621     623     625
-     623     625     627     625     627     629     627     629     631
-     629     631     633     631     633     635     633     635     637
-     635     637     639     637     639     641     639     641     643
-     645     647     649     647     649     651     649     651     653
-     651     653     655     653     655     657     655     657     659
-     657     659     661     659     661     663     661     663     665
-     663     665     667     665     667     669     667     669     671
-     673     675     677     675     677     679     677     679     681
-     679     681     683     681     683     685     683     685     687
-     685     687     689     687     689     691     689     691     693
-     691     693     695     693     695     697     695     697     699
-     701     703     705     703     705     707     705     707     709
-     707     709     711     709     711     713     711     713     715
-     713     715     717     715     717     719     717     719     721
-     719     721     723     721     723     725     723     725     727
-     729     731     733     731     733     735     733     735     737
-     735     737     739     737     739     741     739     741     743
-     741     743     745     743     745     747     745     747     749
-     747     749     751     749     751     753     751     753     755
-       1       3       4       2       1       3       4       3       5
-      11      13      14      13      15      16      14      13      15
-      15      17      18      16      15      17      18      17      19
-      23      25      26      25      27      28      26      25      27
-      29      31      32      30      29      31      32      31      33
-      39      41      42      41      43      44      42      41      43
-      43      45      46      44      43      45      46      45      47
-      51      53      54      53      55      56      54      53      55
-      57      59      60      58      57      59      60      59      61
-      67      69      70      69      71      72      70      69      71
-      71      73      74      72      71      73      74      73      75
-      79      81      82      81      83      84      82      81      83
-      85      87      88      86      85      87      88      87      89
-      95      97      98      97      99     100      98      97      99
-      99     101     102     100      99     101     102     101     103
-     107     109     110     109     111     112     110     109     111
-     113     115     116     114     113     115     116     115     117
-     123     125     126     125     127     128     126     125     127
-     127     129     130     128     127     129     130     129     131
-     135     137     138     137     139     140     138     137     139
-     141     143     144     142     141     143     144     143     145
-     151     153     154     153     155     156     154     153     155
-     155     157     158     156     155     157     158     157     159
-     163     165     166     165     167     168     166     165     167
-     169     171     172     170     169     171     172     171     173
-     179     181     182     181     183     184     182     181     183
-     183     185     186     184     183     185     186     185     187
-     191     193     194     193     195     196     194     193     195
-     197     199     200     198     197     199     200     199     201
-     207     209     210     209     211     212     210     209     211
-     211     213     214     212     211     213     214     213     215
-     219     221     222     221     223     224     222     221     223
-     225     227     228     226     225     227     228     227     229
-     235     237     238     237     239     240     238     237     239
-     239     241     242     240     239     241     242     241     243
-     247     249     250     249     251     252     250     249     251
-     253     255     256     254     253     255     256     255     257
-     263     265     266     265     267     268     266     265     267
-     267     269     270     268     267     269     270     269     271
-     275     277     278     277     279     280     278     277     279
-     281     283     284     282     281     283     284     283     285
-     291     293     294     293     295     296     294     293     295
-     295     297     298     296     295     297     298     297     299
-     303     305     306     305     307     308     306     305     307
-     309     311     312     310     309     311     312     311     313
-     319     321     322     321     323     324     322     321     323
-     323     325     326     324     323     325     326     325     327
-     331     333     334     333     335     336     334     333     335
-     337     339     340     338     337     339     340     339     341
-     347     349     350     349     351     352     350     349     351
-     351     353     354     352     351     353     354     353     355
-     359     361     362     361     363     364     362     361     363
-     365     367     368     366     365     367     368     367     369
-     375     377     378     377     379     380     378     377     379
-     379     381     382     380     379     381     382     381     383
-     387     389     390     389     391     392     390     389     391
-     393     395     396     394     393     395     396     395     397
-     403     405     406     405     407     408     406     405     407
-     407     409     410     408     407     409     410     409     411
-     415     417     418     417     419     420     418     417     419
-     421     423     424     422     421     423     424     423     425
-     431     433     434     433     435     436     434     433     435
-     435     437     438     436     435     437     438     437     439
-     443     445     446     445     447     448     446     445     447
-     449     451     452     450     449     451     452     451     453
-     459     461     462     461     463     464     462     461     463
-     463     465     466     464     463     465     466     465     467
-     471     473     474     473     475     476     474     473     475
-     477     479     480     478     477     479     480     479     481
-     487     489     490     489     491     492     490     489     491
-     491     493     494     492     491     493     494     493     495
-     499     501     502     501     503     504     502     501     503
-     505     507     508     506     505     507     508     507     509
-     515     517     518     517     519     520     518     517     519
-     519     521     522     520     519     521     522     521     523
-     527     529     530     529     531     532     530     529     531
-     533     535     536     534     533     535     536     535     537
-     543     545     546     545     547     548     546     545     547
-     547     549     550     548     547     549     550     549     551
-     555     557     558     557     559     560     558     557     559
-     561     563     564     562     561     563     564     563     565
-     571     573     574     573     575     576     574     573     575
-     575     577     578     576     575     577     578     577     579
-     583     585     586     585     587     588     586     585     587
-     589     591     592     590     589     591     592     591     593
-     599     601     602     601     603     604     602     601     603
-     603     605     606     604     603     605     606     605     607
-     611     613     614     613     615     616     614     613     615
-     617     619     620     618     617     619     620     619     621
-     627     629     630     629     631     632     630     629     631
-     631     633     634     632     631     633     634     633     635
-     639     641     642     641     643     644     642     641     643
-     645     647     648     646     645     647     648     647     649
-     655     657     658     657     659     660     658     657     659
-     659     661     662     660     659     661     662     661     663
-     667     669     670     669     671     672     670     669     671
-     673     675     676     674     673     675     676     675     677
-     683     685     686     685     687     688     686     685     687
-     687     689     690     688     687     689     690     689     691
-     695     697     698     697     699     700     698     697     699
-     701     703     704     702     701     703     704     703     705
-     711     713     714     713     715     716     714     713     715
-     715     717     718     716     715     717     718     717     719
-     723     725     726     725     727     728     726     725     727
-     729     731     732     730     729     731     732     731     733
-     739     741     742     741     743     744     742     741     743
-     743     745     746     744     743     745     746     745     747
-     751     753     754     753     755     756     754     753     755
-       3       5       6       5       7       8       6       5       7
-       7       9      10       8       7       9       9      11      12
-      10       9      11      12      11      13      17      19      20
-      19      21      22      20      19      21      21      23      24
-      22      21      23      24      23      25      31      33      34
-      33      35      36      34      33      35      35      37      38
-      36      35      37      37      39      40      38      37      39
-      40      39      41      45      47      48      47      49      50
-      48      47      49      49      51      52      50      49      51
-      52      51      53      59      61      62      61      63      64
-      62      61      63      63      65      66      64      63      65
-      65      67      68      66      65      67      68      67      69
-      73      75      76      75      77      78      76      75      77
-      77      79      80      78      77      79      80      79      81
-      87      89      90      89      91      92      90      89      91
-      91      93      94      92      91      93      93      95      96
-      94      93      95      96      95      97     101     103     104
-     103     105     106     104     103     105     105     107     108
-     106     105     107     108     107     109     115     117     118
-     117     119     120     118     117     119     119     121     122
-     120     119     121     121     123     124     122     121     123
-     124     123     125     129     131     132     131     133     134
-     132     131     133     133     135     136     134     133     135
-     136     135     137     143     145     146     145     147     148
-     146     145     147     147     149     150     148     147     149
-     149     151     152     150     149     151     152     151     153
-     157     159     160     159     161     162     160     159     161
-     161     163     164     162     161     163     164     163     165
-     171     173     174     173     175     176     174     173     175
-     175     177     178     176     175     177     177     179     180
-     178     177     179     180     179     181     185     187     188
-     187     189     190     188     187     189     189     191     192
-     190     189     191     192     191     193     199     201     202
-     201     203     204     202     201     203     203     205     206
-     204     203     205     205     207     208     206     205     207
-     208     207     209     213     215     216     215     217     218
-     216     215     217     217     219     220     218     217     219
-     220     219     221     227     229     230     229     231     232
-     230     229     231     231     233     234     232     231     233
-     233     235     236     234     233     235     236     235     237
-     241     243     244     243     245     246     244     243     245
-     245     247     248     246     245     247     248     247     249
-     255     257     258     257     259     260     258     257     259
-     259     261     262     260     259     261     261     263     264
-     262     261     263     264     263     265     269     271     272
-     271     273     274     272     271     273     273     275     276
-     274     273     275     276     275     277     283     285     286
-     285     287     288     286     285     287     287     289     290
-     288     287     289     289     291     292     290     289     291
-     292     291     293     297     299     300     299     301     302
-     300     299     301     301     303     304     302     301     303
-     304     303     305     311     313     314     313     315     316
-     314     313     315     315     317     318     316     315     317
-     317     319     320     318     317     319     320     319     321
-     325     327     328     327     329     330     328     327     329
-     329     331     332     330     329     331     332     331     333
-     339     341     342     341     343     344     342     341     343
-     343     345     346     344     343     345     345     347     348
-     346     345     347     348     347     349     353     355     356
-     355     357     358     356     355     357     357     359     360
-     358     357     359     360     359     361     367     369     370
-     369     371     372     370     369     371     371     373     374
-     372     371     373     373     375     376     374     373     375
-     376     375     377     381     383     384     383     385     386
-     384     383     385     385     387     388     386     385     387
-     388     387     389     395     397     398     397     399     400
-     398     397     399     399     401     402     400     399     401
-     401     403     404     402     401     403     404     403     405
-     409     411     412     411     413     414     412     411     413
-     413     415     416     414     413     415     416     415     417
-     423     425     426     425     427     428     426     425     427
-     427     429     430     428     427     429     429     431     432
-     430     429     431     432     431     433     437     439     440
-     439     441     442     440     439     441     441     443     444
-     442     441     443     444     443     445     451     453     454
-     453     455     456     454     453     455     455     457     458
-     456     455     457     457     459     460     458     457     459
-     460     459     461     465     467     468     467     469     470
-     468     467     469     469     471     472     470     469     471
-     472     471     473     479     481     482     481     483     484
-     482     481     483     483     485     486     484     483     485
-     485     487     488     486     485     487     488     487     489
-     493     495     496     495     497     498     496     495     497
-     497     499     500     498     497     499     500     499     501
-     507     509     510     509     511     512     510     509     511
-     511     513     514     512     511     513     513     515     516
-     514     513     515     516     515     517     521     523     524
-     523     525     526     524     523     525     525     527     528
-     526     525     527     528     527     529     535     537     538
-     537     539     540     538     537     539     539     541     542
-     540     539     541     541     543     544     542     541     543
-     544     543     545     549     551     552     551     553     554
-     552     551     553     553     555     556     554     553     555
-     556     555     557     563     565     566     565     567     568
-     566     565     567     567     569     570     568     567     569
-     569     571     572     570     569     571     572     571     573
-     577     579     580     579     581     582     580     579     581
-     581     583     584     582     581     583     584     583     585
-     591     593     594     593     595     596     594     593     595
-     595     597     598     596     595     597     597     599     600
-     598     597     599     600     599     601     605     607     608
-     607     609     610     608     607     609     609     611     612
-     610     609     611     612     611     613     619     621     622
-     621     623     624     622     621     623     623     625     626
-     624     623     625     625     627     628     626     625     627
-     628     627     629     633     635     636     635     637     638
-     636     635     637     637     639     640     638     637     639
-     640     639     641     647     649     650     649     651     652
-     650     649     651     651     653     654     652     651     653
-     653     655     656     654     653     655     656     655     657
-     661     663     664     663     665     666     664     663     665
-     665     667     668     666     665     667     668     667     669
-     675     677     678     677     679     680     678     677     679
-     679     681     682     680     679     681     681     683     684
-     682     681     683     684     683     685     689     691     692
-     691     693     694     692     691     693     693     695     696
-     694     693     695     696     695     697     703     705     706
-     705     707     708     706     705     707     707     709     710
-     708     707     709     709     711     712     710     709     711
-     712     711     713     717     719     720     719     721     722
-     720     719     721     721     723     724     722     721     723
-     724     723     725     731     733     734     733     735     736
-     734     733     735     735     737     738     736     735     737
-     737     739     740     738     737     739     740     739     741
-     745     747     748     747     749     750     748     747     749
-     749     751     752     750     749     751     752     751     753
-
-     648 !NPHI: dihedrals
-       1       3       5       7       3       5       7       9
-       5       7       9      11       7       9      11      13
-       9      11      13      15      11      13      15      17
-      13      15      17      19      15      17      19      21
-      17      19      21      23      19      21      23      25
-      21      23      25      27      29      31      33      35
-      31      33      35      37      33      35      37      39
-      35      37      39      41      37      39      41      43
-      39      41      43      45      41      43      45      47
-      43      45      47      49      45      47      49      51
-      47      49      51      53      49      51      53      55
-      57      59      61      63      59      61      63      65
-      61      63      65      67      63      65      67      69
-      65      67      69      71      67      69      71      73
-      69      71      73      75      71      73      75      77
-      73      75      77      79      75      77      79      81
-      77      79      81      83      85      87      89      91
-      87      89      91      93      89      91      93      95
-      91      93      95      97      93      95      97      99
-      95      97      99     101      97      99     101     103
-      99     101     103     105     101     103     105     107
-     103     105     107     109     105     107     109     111
-     113     115     117     119     115     117     119     121
-     117     119     121     123     119     121     123     125
-     121     123     125     127     123     125     127     129
-     125     127     129     131     127     129     131     133
-     129     131     133     135     131     133     135     137
-     133     135     137     139     141     143     145     147
-     143     145     147     149     145     147     149     151
-     147     149     151     153     149     151     153     155
-     151     153     155     157     153     155     157     159
-     155     157     159     161     157     159     161     163
-     159     161     163     165     161     163     165     167
-     169     171     173     175     171     173     175     177
-     173     175     177     179     175     177     179     181
-     177     179     181     183     179     181     183     185
-     181     183     185     187     183     185     187     189
-     185     187     189     191     187     189     191     193
-     189     191     193     195     197     199     201     203
-     199     201     203     205     201     203     205     207
-     203     205     207     209     205     207     209     211
-     207     209     211     213     209     211     213     215
-     211     213     215     217     213     215     217     219
-     215     217     219     221     217     219     221     223
-     225     227     229     231     227     229     231     233
-     229     231     233     235     231     233     235     237
-     233     235     237     239     235     237     239     241
-     237     239     241     243     239     241     243     245
-     241     243     245     247     243     245     247     249
-     245     247     249     251     253     255     257     259
-     255     257     259     261     257     259     261     263
-     259     261     263     265     261     263     265     267
-     263     265     267     269     265     267     269     271
-     267     269     271     273     269     271     273     275
-     271     273     275     277     273     275     277     279
-     281     283     285     287     283     285     287     289
-     285     287     289     291     287     289     291     293
-     289     291     293     295     291     293     295     297
-     293     295     297     299     295     297     299     301
-     297     299     301     303     299     301     303     305
-     301     303     305     307     309     311     313     315
-     311     313     315     317     313     315     317     319
-     315     317     319     321     317     319     321     323
-     319     321     323     325     321     323     325     327
-     323     325     327     329     325     327     329     331
-     327     329     331     333     329     331     333     335
-     337     339     341     343     339     341     343     345
-     341     343     345     347     343     345     347     349
-     345     347     349     351     347     349     351     353
-     349     351     353     355     351     353     355     357
-     353     355     357     359     355     357     359     361
-     357     359     361     363     365     367     369     371
-     367     369     371     373     369     371     373     375
-     371     373     375     377     373     375     377     379
-     375     377     379     381     377     379     381     383
-     379     381     383     385     381     383     385     387
-     383     385     387     389     385     387     389     391
-     393     395     397     399     395     397     399     401
-     397     399     401     403     399     401     403     405
-     401     403     405     407     403     405     407     409
-     405     407     409     411     407     409     411     413
-     409     411     413     415     411     413     415     417
-     413     415     417     419     421     423     425     427
-     423     425     427     429     425     427     429     431
-     427     429     431     433     429     431     433     435
-     431     433     435     437     433     435     437     439
-     435     437     439     441     437     439     441     443
-     439     441     443     445     441     443     445     447
-     449     451     453     455     451     453     455     457
-     453     455     457     459     455     457     459     461
-     457     459     461     463     459     461     463     465
-     461     463     465     467     463     465     467     469
-     465     467     469     471     467     469     471     473
-     469     471     473     475     477     479     481     483
-     479     481     483     485     481     483     485     487
-     483     485     487     489     485     487     489     491
-     487     489     491     493     489     491     493     495
-     491     493     495     497     493     495     497     499
-     495     497     499     501     497     499     501     503
-     505     507     509     511     507     509     511     513
-     509     511     513     515     511     513     515     517
-     513     515     517     519     515     517     519     521
-     517     519     521     523     519     521     523     525
-     521     523     525     527     523     525     527     529
-     525     527     529     531     533     535     537     539
-     535     537     539     541     537     539     541     543
-     539     541     543     545     541     543     545     547
-     543     545     547     549     545     547     549     551
-     547     549     551     553     549     551     553     555
-     551     553     555     557     553     555     557     559
-     561     563     565     567     563     565     567     569
-     565     567     569     571     567     569     571     573
-     569     571     573     575     571     573     575     577
-     573     575     577     579     575     577     579     581
-     577     579     581     583     579     581     583     585
-     581     583     585     587     589     591     593     595
-     591     593     595     597     593     595     597     599
-     595     597     599     601     597     599     601     603
-     599     601     603     605     601     603     605     607
-     603     605     607     609     605     607     609     611
-     607     609     611     613     609     611     613     615
-     617     619     621     623     619     621     623     625
-     621     623     625     627     623     625     627     629
-     625     627     629     631     627     629     631     633
-     629     631     633     635     631     633     635     637
-     633     635     637     639     635     637     639     641
-     637     639     641     643     645     647     649     651
-     647     649     651     653     649     651     653     655
-     651     653     655     657     653     655     657     659
-     655     657     659     661     657     659     661     663
-     659     661     663     665     661     663     665     667
-     663     665     667     669     665     667     669     671
-     673     675     677     679     675     677     679     681
-     677     679     681     683     679     681     683     685
-     681     683     685     687     683     685     687     689
-     685     687     689     691     687     689     691     693
-     689     691     693     695     691     693     695     697
-     693     695     697     699     701     703     705     707
-     703     705     707     709     705     707     709     711
-     707     709     711     713     709     711     713     715
-     711     713     715     717     713     715     717     719
-     715     717     719     721     717     719     721     723
-     719     721     723     725     721     723     725     727
-     729     731     733     735     731     733     735     737
-     733     735     737     739     735     737     739     741
-     737     739     741     743     739     741     743     745
-     741     743     745     747     743     745     747     749
-     745     747     749     751     747     749     751     753
-     749     751     753     755       6       5       7       8
-       8       7       9      10      10       9      11      12
-      20      19      21      22      22      21      23      24
-      34      33      35      36      36      35      37      38
-      38      37      39      40      48      47      49      50
-      50      49      51      52      62      61      63      64
-      64      63      65      66      66      65      67      68
-      76      75      77      78      78      77      79      80
-      90      89      91      92      92      91      93      94
-      94      93      95      96     104     103     105     106
-     106     105     107     108     118     117     119     120
-     120     119     121     122     122     121     123     124
-     132     131     133     134     134     133     135     136
-     146     145     147     148     148     147     149     150
-     150     149     151     152     160     159     161     162
-     162     161     163     164     174     173     175     176
-     176     175     177     178     178     177     179     180
-     188     187     189     190     190     189     191     192
-     202     201     203     204     204     203     205     206
-     206     205     207     208     216     215     217     218
-     218     217     219     220     230     229     231     232
-     232     231     233     234     234     233     235     236
-     244     243     245     246     246     245     247     248
-     258     257     259     260     260     259     261     262
-     262     261     263     264     272     271     273     274
-     274     273     275     276     286     285     287     288
-     288     287     289     290     290     289     291     292
-     300     299     301     302     302     301     303     304
-     314     313     315     316     316     315     317     318
-     318     317     319     320     328     327     329     330
-     330     329     331     332     342     341     343     344
-     344     343     345     346     346     345     347     348
-     356     355     357     358     358     357     359     360
-     370     369     371     372     372     371     373     374
-     374     373     375     376     384     383     385     386
-     386     385     387     388     398     397     399     400
-     400     399     401     402     402     401     403     404
-     412     411     413     414     414     413     415     416
-     426     425     427     428     428     427     429     430
-     430     429     431     432     440     439     441     442
-     442     441     443     444     454     453     455     456
-     456     455     457     458     458     457     459     460
-     468     467     469     470     470     469     471     472
-     482     481     483     484     484     483     485     486
-     486     485     487     488     496     495     497     498
-     498     497     499     500     510     509     511     512
-     512     511     513     514     514     513     515     516
-     524     523     525     526     526     525     527     528
-     538     537     539     540     540     539     541     542
-     542     541     543     544     552     551     553     554
-     554     553     555     556     566     565     567     568
-     568     567     569     570     570     569     571     572
-     580     579     581     582     582     581     583     584
-     594     593     595     596     596     595     597     598
-     598     597     599     600     608     607     609     610
-     610     609     611     612     622     621     623     624
-     624     623     625     626     626     625     627     628
-     636     635     637     638     638     637     639     640
-     650     649     651     652     652     651     653     654
-     654     653     655     656     664     663     665     666
-     666     665     667     668     678     677     679     680
-     680     679     681     682     682     681     683     684
-     692     691     693     694     694     693     695     696
-     706     705     707     708     708     707     709     710
-     710     709     711     712     720     719     721     722
-     722     721     723     724     734     733     735     736
-     736     735     737     738     738     737     739     740
-     748     747     749     750     750     749     751     752
-       4       3       5       6      12      11      13      14
-      18      17      19      20      24      23      25      26
-      32      31      33      34      40      39      41      42
-      46      45      47      48      52      51      53      54
-      60      59      61      62      68      67      69      70
-      74      73      75      76      80      79      81      82
-      88      87      89      90      96      95      97      98
-     102     101     103     104     108     107     109     110
-     116     115     117     118     124     123     125     126
-     130     129     131     132     136     135     137     138
-     144     143     145     146     152     151     153     154
-     158     157     159     160     164     163     165     166
-     172     171     173     174     180     179     181     182
-     186     185     187     188     192     191     193     194
-     200     199     201     202     208     207     209     210
-     214     213     215     216     220     219     221     222
-     228     227     229     230     236     235     237     238
-     242     241     243     244     248     247     249     250
-     256     255     257     258     264     263     265     266
-     270     269     271     272     276     275     277     278
-     284     283     285     286     292     291     293     294
-     298     297     299     300     304     303     305     306
-     312     311     313     314     320     319     321     322
-     326     325     327     328     332     331     333     334
-     340     339     341     342     348     347     349     350
-     354     353     355     356     360     359     361     362
-     368     367     369     370     376     375     377     378
-     382     381     383     384     388     387     389     390
-     396     395     397     398     404     403     405     406
-     410     409     411     412     416     415     417     418
-     424     423     425     426     432     431     433     434
-     438     437     439     440     444     443     445     446
-     452     451     453     454     460     459     461     462
-     466     465     467     468     472     471     473     474
-     480     479     481     482     488     487     489     490
-     494     493     495     496     500     499     501     502
-     508     507     509     510     516     515     517     518
-     522     521     523     524     528     527     529     530
-     536     535     537     538     544     543     545     546
-     550     549     551     552     556     555     557     558
-     564     563     565     566     572     571     573     574
-     578     577     579     580     584     583     585     586
-     592     591     593     594     600     599     601     602
-     606     605     607     608     612     611     613     614
-     620     619     621     622     628     627     629     630
-     634     633     635     636     640     639     641     642
-     648     647     649     650     656     655     657     658
-     662     661     663     664     668     667     669     670
-     676     675     677     678     684     683     685     686
-     690     689     691     692     696     695     697     698
-     704     703     705     706     712     711     713     714
-     718     717     719     720     724     723     725     726
-     732     731     733     734     740     739     741     742
-     746     745     747     748     752     751     753     754
-       2       1       3       4      14      13      15      16
-      16      15      17      18      26      25      27      28
-      30      29      31      32      42      41      43      44
-      44      43      45      46      54      53      55      56
-      58      57      59      60      70      69      71      72
-      72      71      73      74      82      81      83      84
-      86      85      87      88      98      97      99     100
-     100      99     101     102     110     109     111     112
-     114     113     115     116     126     125     127     128
-     128     127     129     130     138     137     139     140
-     142     141     143     144     154     153     155     156
-     156     155     157     158     166     165     167     168
-     170     169     171     172     182     181     183     184
-     184     183     185     186     194     193     195     196
-     198     197     199     200     210     209     211     212
-     212     211     213     214     222     221     223     224
-     226     225     227     228     238     237     239     240
-     240     239     241     242     250     249     251     252
-     254     253     255     256     266     265     267     268
-     268     267     269     270     278     277     279     280
-     282     281     283     284     294     293     295     296
-     296     295     297     298     306     305     307     308
-     310     309     311     312     322     321     323     324
-     324     323     325     326     334     333     335     336
-     338     337     339     340     350     349     351     352
-     352     351     353     354     362     361     363     364
-     366     365     367     368     378     377     379     380
-     380     379     381     382     390     389     391     392
-     394     393     395     396     406     405     407     408
-     408     407     409     410     418     417     419     420
-     422     421     423     424     434     433     435     436
-     436     435     437     438     446     445     447     448
-     450     449     451     452     462     461     463     464
-     464     463     465     466     474     473     475     476
-     478     477     479     480     490     489     491     492
-     492     491     493     494     502     501     503     504
-     506     505     507     508     518     517     519     520
-     520     519     521     522     530     529     531     532
-     534     533     535     536     546     545     547     548
-     548     547     549     550     558     557     559     560
-     562     561     563     564     574     573     575     576
-     576     575     577     578     586     585     587     588
-     590     589     591     592     602     601     603     604
-     604     603     605     606     614     613     615     616
-     618     617     619     620     630     629     631     632
-     632     631     633     634     642     641     643     644
-     646     645     647     648     658     657     659     660
-     660     659     661     662     670     669     671     672
-     674     673     675     676     686     685     687     688
-     688     687     689     690     698     697     699     700
-     702     701     703     704     714     713     715     716
-     716     715     717     718     726     725     727     728
-     730     729     731     732     742     741     743     744
-     744     743     745     746     754     753     755     756
-
-       0 !NIMPHI: impropers
-
-
-       0 !NDON: donors
-
-
-       0 !NACC: acceptors
-
-
-       0 !NNB
-
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0
-
-       1       0 !NGRP
-       0       0       0
-
diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/2bead.lt b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/2bead.lt
deleted file mode 100644
index 853821471d..0000000000
--- a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/2bead.lt
+++ /dev/null
@@ -1,128 +0,0 @@
-#   In this example, we define two types of molecules: "H" and "P",
-#   both containing two atoms, named "CA" and "R".
-#
-#                @R 
-#                 | 
-#                @CA
-#
-#   Eventually, we will connect multiple "H" and "P" molecules
-#   together to form a polymer, as shown below:
-#
-#                @R           @R       
-#                 |           |        
-#               _@CA_       _@CA_      
-#   ...  -.@CA-'     `-@CA-'     `  ... 
-#           |          |               
-#          @R          @R              
-#
-#   Suppose that the "H" and "P" molecules both use the same 
-#   type of backbone atom ("CA"), but have their own custom "R" 
-#   sidechain atoms with different properties:
-#   The "R" atoms belonging to "H" molecules are attracted to each other.
-#   The "R" atoms in "P" molecules are not.
-#
-# (Note: There is no reason the "H" and "P" molecules in this example need 
-#        to contain the same number of atoms, or the same atom names.
-#        The point of this example is to illustrate how to share atom types
-#        and also the difference between local and global atom types.)
-# 
-# By default, all counter variables are local.  This means that whenever
-# an atom type (or other counter variable) appears inside a molecule 
-# definition using the normal syntax "@atom:R", that atom type is a local 
-# property of the the "H" or "P" molecule in which it appears.
-# Any properties assigned to the "R" atoms in either molecule are unique
-# to that molecule.
-#
-# However in order to share "CA" atom types, we will override this behavior
-# using the "@atom:../CA" syntax instead of "@atom:CA".  This will define 
-# the "CA" atom in the outer (global) environment, and any properties 
-# (mass, radius, etc...) assigned to the "@atom:../CA" atom apply to 
-# "CA" atoms in both the the "H" and "P" molecules (and everywhere else).
-#
-#    This might not be a desirable.  "CA" is a popular name for carbon 
-# atoms in different types of molecules.  We don't want to prevent other 
-# molecules from using this atom name.  So we enclose the "CA" atom,
-# (along with the definitions of the "H" and "P" molecules) within a 
-# namespace/environment object ("2bead").  This makes the definition 
-# of "H" and "P" more portable.  Later on we can combine "H" and "P" 
-# molecules with other molecules without worrying whether they contain 
-# "CA" atoms with different properties.
-#
-# Note: In this example "2bead" is NOT a molecule.  (Because it contains no
-#       "write("Data Atoms")" section of its own.)  "2bead" is simply the 
-#       name of an environment in which other molecules "H" and "P" are defined.
-
-
-
-
-2bead {
-
-  write_once("In Init") {
-    units           real
-    atom_style      full
-  }
-
-  # Define H (the "hydrophobic" residue)
-  H {
-    # atom-id  mol-id   atom-type  charge  x     y        z
-    write("Data Atoms") {
-      $atom:CA $mol:... @atom:../CA 0.0  0.000  1.0000   0.0000000
-      $atom:R  $mol:... @atom:R     0.0  0.000  4.4000   0.0000000
-    }
-
-    # Old Data Bonds style
-    # write("Data Bonds") {
-    #   $bond:CR  @bond:../sidechain  $atom:CA $atom:R
-    # }
-
-    # New Data Bond List style
-    write("Data Bond List") {
-      $bond:CR $atom:CA $atom:R
-    }
-  }
-
-
-  # Define P (the "polar" residue)
-  P {
-    # atom-id  mol-id   atom-type  charge  x     y        z
-    write("Data Atoms") {
-      $atom:CA $mol:... @atom:../CA 0.0  0.000  1.0000   0.0000000
-      $atom:R  $mol:... @atom:R     0.0  0.000  4.4000   0.0000000
-    }
-
-    # Old Data Bonds style
-    # write("Data Bonds") {
-    #   $bond:CR  @bond:../sidechain  $atom:CA $atom:R
-    # }
-
-    # New Data Bond List style
-    write("Data Bond List") {
-      $bond:CR $atom:CA $atom:R
-    }
-  }
-
-
-  # (Note: Again, atom types, bond-types, (dihedral-types, any variable, etc) 
-  #        can be shared.  The ".." in "@atom:../CA" tells moltemplate that 
-  #        atom type CA is defined in the parent's environment. (We are 
-  #        sharing the CA atom type between both the H and P residues.
-  #        The same is true of the ".." in "@bond:../sidechain".
-  #        
-  #
-  #  Note: The "..." in "$mol:..." tells moltemplate that this molecule may
-  #        be a part of a larger molecule, and (if so) to use the larger
-  #        molecule's id number as it's own.
-
-
-
-  # There are 3 atom types: the R sidechain (belonging to the H and P residues)
-  #                         and the CA sidechain atom (shared by both residues)
-
-  write_once("Data Masses") {
-    @atom:CA   13.0
-    @atom:H/R  50.0
-    @atom:P/R  50.0
-  }
-
-} # 2bead
-
diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/2bead_forcefield.lt b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/2bead_forcefield.lt
deleted file mode 100644
index 84d82683ef..0000000000
--- a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/2bead_forcefield.lt
+++ /dev/null
@@ -1,126 +0,0 @@
-
-# We define non-bonded and bonded (angular) interactions between atoms
-# belonging to "2bead" molecules.
-# We define the settings for angles or dihedrals which might be present 
-# later when we connect multiple "2bead/H" and "2bead/P" molecules together to 
-# build a polymer.
-
-
-2bead {
-
-
-  # LAMMPS supports a large number of force-field styles.  We must select
-  # which ones we need.  This information belongs in the "In Init" section.
-  # (Hybrid styles used for portability. These choices can be overridden later.)
-
-  write_once("In Init") {
-    # -- Default styles for "2bead" --
-    # (Hybrid force fields were not necessary but are used for portability.)
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid charmm
-    pair_style      hybrid lj/cut 11.0
-
-    # If charges are needed, (assuming biopolymers), try one of:
-    #dielectric      80.0
-    #pair_style      hybrid lj/cut/coul/debye 0.1 11.0
-    # or (for short distances, below a couple nm)
-    #pair_style      hybrid lj/charmm/coul/charmm/implicit 9.0 11.0
-
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 0.0
-  }
-
-
-  # OPTIONAL: Enclose these angle settings within the 2bead {...} environment.
-  #           We do this for the same reason we enclosed "H" and "P" in "2bead".
-  #           This does not overwrite the definition of 2bead.  Here we are only
-  #         augmenting "2bead" to include the following force field information.
-
-  # 2-body (non-bonded) interactions:
-  #
-  #   Uij(r) = 4*eps_ij * ( (sig_ij/r)^12 - (sig_ij/r)^6 )
-  #
-  # Hydrophobic side-chains are attractive (large epsilon parameter).
-  # Polar side-chains and backbone atoms are not attractive (small epsilon).
-  #
-  #              i       j           pairstylename   eps sig
-  #
-  write_once("In Settings") {
-    pair_coeff @atom:CA  @atom:CA    lj/cut         0.10 2.0
-    pair_coeff @atom:H/R @atom:H/R   lj/cut         2.50 3.6
-    pair_coeff @atom:P/R @atom:P/R   lj/cut         0.10 3.6
-  }
-
-  # (Interactions between different atom types use "arithmetic" mixing rules.)
-
-  write_once("Data Bonds By Type") {
-    @bond:backbone   @atom:CA @atom:CA
-    @bond:sidechain  @atom:CA @atom:*/R
-  }
-
-  # 2-body (bonded) interactions:
-  #
-  #   Ubond(r) = (k/2)*(r-0)^2
-  #
-  #   The corresponding command is:
-  #
-  #   bond_coeff     bondType    bondstylename   k     r0
-  #
-
-  write_once("In Settings") {
-    bond_coeff     @bond:sidechain  harmonic    30.0   3.4
-    bond_coeff     @bond:backbone   harmonic    30.0   3.7
-  }
-
-
-  #  Rules for determining 3 and 4-body bonded interactions by type
-
-  # angle-type      atomType1 atomType2 atomType3
-
-  write_once("Data Angles By Type") {
-    @angle:backbone  @atom:CA @atom:CA  @atom:CA
-    @angle:sidechain @atom:CA @atom:CA  @atom:*/R
-  }
-
-  # dihedral-type AtomType1 AtomType2 AtomType3 AtomType4
-
-  write_once("Data Dihedrals By Type") {
-    @dihedral:CCCC @atom:CA  @atom:CA @atom:CA @atom:CA 
-    @dihedral:RCCR @atom:*/R @atom:CA @atom:CA @atom:*/R
-  }
-
-  # 3-body interactions in this example are listed by atomType and bondType
-  # The atomIDs involved are determined automatically.  The forumula used is:
-  #
-  # Uangle(theta) = (k/2)*(theta-theta0)^2   
-  #     (k in kcal/mol/rad^2, theta0 in degrees)
-  #
-  # The corresponding command is:
-  #
-  #   angle_coeff  angleType  anglestylename   k   theta0
-
-  write_once("In Settings") {
-    angle_coeff @angle:backbone   harmonic   30.00  114
-    angle_coeff @angle:sidechain  harmonic   30.00  123
-  }
-
-
-  # 4-body interactions in this example are listed by atomType and bondType
-  # The atomIDs involved are determined automatically.  The forumula used is:
-  #
-  # Udihedral(phi) = K * (1 + cos(n*phi - d))
-  #
-  #     The d parameter is in degrees, K is in kcal/mol/rad^2.
-  #
-  # The corresponding command is 
-  # dihedral_coeff dihedralType dihedralstylename  K  n   d  w
-  #     "w" is the weight for 1-4 pair interactions, which we set to 0.0
-
-  write_once("In Settings") {
-    dihedral_coeff @dihedral:CCCC    charmm      -0.5 1 -180 0.0
-    dihedral_coeff @dihedral:RCCR    charmm      -1.5 1 -180 0.0
-  } # write_once("In Settings") 
-
-}
-
diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/README.sh b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/README.sh
deleted file mode 100755
index 7604a672c6..0000000000
--- a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/README.sh
+++ /dev/null
@@ -1,20 +0,0 @@
-# The version of "2bead.lt" in this directory is defines two types of
-# molecules (named "2bead/H" and "2bead/P").
-#
-# However, there is another version of this file which is easier to understand.
-# I recommend reading that file first.
-# It is located at "simplified_version_one_residue/2bead.lt".
-# It defines only one type of molecule (named "2bead")
-# It is much simpler.
-
-# ------
-
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-# run moltemplate
-
-moltemplate.sh system.lt
-
-# This will generate various files with names ending in *.in* and *.data. 
-
diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/peptide.lt b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/peptide.lt
deleted file mode 100644
index ae125b95fd..0000000000
--- a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/peptide.lt
+++ /dev/null
@@ -1,50 +0,0 @@
-import "2bead.lt"
-
-Peptide {
-
-  # A polymer of alternating "H" and "P" beads:
-
-  res1 = new 2bead/P
-  res2 = new 2bead/P.rot(180.0, 1,0,0).move(3.2,0,0)
-  res3 = new 2bead/H.rot(  0.0, 1,0,0).move(6.4,0,0)
-  res4 = new 2bead/H.rot(180.0, 1,0,0).move(9.6,0,0)
-  res5 = new 2bead/H.rot(  0.0, 1,0,0).move(12.8,0,0)
-  res6 = new 2bead/H.rot(180.0, 1,0,0).move(16.0,0,0)
-  res7 = new 2bead/P.rot(  0.0, 1,0,0).move(19.2,0,0)
-  res8 = new 2bead/P.rot(180.0, 1,0,0).move(22.4,0,0)
-  res9 = new 2bead/P.rot(  0.0, 1,0,0).move(25.6,0,0)
-  res10 = new 2bead/H.rot(180.0, 1,0,0).move(28.8,0,0)
-  res11 = new 2bead/H.rot( 0.0, 1,0,0).move(32.0,0,0)
-  res12 = new 2bead/H.rot(180.0, 1,0,0).move(35.2,0,0)
-  res13 = new 2bead/P.rot(  0.0, 1,0,0).move(38.4,0,0)
-  res14 = new 2bead/P.rot(180.0, 1,0,0).move(41.6,0,0)
-
-  # Now, link the residues together this way:
-  write("Data Bond List") {
-    $bond:backbone1  $atom:res1/CA  $atom:res2/CA
-    $bond:backbone2  $atom:res2/CA  $atom:res3/CA
-    $bond:backbone3  $atom:res3/CA  $atom:res4/CA
-    $bond:backbone4  $atom:res4/CA  $atom:res5/CA
-    $bond:backbone5  $atom:res5/CA  $atom:res6/CA
-    $bond:backbone6  $atom:res6/CA  $atom:res7/CA
-    $bond:backbone7  $atom:res7/CA  $atom:res8/CA
-    $bond:backbone8  $atom:res8/CA  $atom:res9/CA
-    $bond:backbone9  $atom:res9/CA  $atom:res10/CA
-    $bond:backbone10  $atom:res10/CA  $atom:res11/CA
-    $bond:backbone11  $atom:res11/CA  $atom:res12/CA
-    $bond:backbone12  $atom:res12/CA  $atom:res13/CA
-    $bond:backbone13  $atom:res13/CA  $atom:res14/CA
-  }
-
-  create_var { $mol }    # <--create a molecule ID number for this peptide
-
-  # This causes res1,res2,res3,...,res14 to share the same molecule counter
-  # because in the 2bead.lt file, the "..." in "$mol:..." preferentially looks
-  # for a counter of that type in a parent molecule or earlier ancestor.
-
-} # Peptide
-
-
-
-# Angle, dihedral and improper interactions will be generated
-# according to the instructions in "2bead_force_field.lt"
diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/system.lt
deleted file mode 100644
index 2f0d4b5b96..0000000000
--- a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/system.lt
+++ /dev/null
@@ -1,26 +0,0 @@
-import "peptide.lt"
-import "2bead_forcefield.lt"
-
-
-# Specify the periodic boundary conditions:
-write_once("Data Boundary") {
-  0 180.0 xlo xhi
-  0 180.0 ylo yhi
-  0 180.0 zlo zhi
-}
-
-# Create 27 peptides (=3x3x3) in a rectangular grid
-
-peptides = new Peptide [3].move(60.0, 0, 0)
-                       [3].move(0, 60.0, 0)
-                       [3].move(0, 0, 60.0)
-
-# Now (for fun) shift some of the peptides 
-# in the x direction by a distance of 20.0
-# Suppose we want to move the middle slice
-# (which has constant Z).  We do that this way:
-peptides[1][*][*].move(0,0,20)
-# more examples:
-peptides[*][1][*].move(20,0,0)
-peptides[*][*][1].move(0,20,0)
-
diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/run.in.nvt b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/run.in.nvt
deleted file mode 100644
index eb864e049e..0000000000
--- a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/run.in.nvt
+++ /dev/null
@@ -1,38 +0,0 @@
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-# I you want to be careful, you can minimize the system first.  (Try using 
-# "run.in.min" and uncomment the read_restart command in this file below.)
-# read_restart system_after_min.rst
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-
-timestep        2.0
-dump            1 all custom 2500 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
-# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
-
-fix fxlan all langevin 300.0 300.0 5000.0 48279
-fix fxnve all nve
-
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo          2500  # time interval for printing out "thermo" data
-
-restart         1000000  restart_nvt
-
-run		1000000
-
-write_restart  system_after_nvt.rst
-
diff --git a/tools/moltemplate/examples/CG_misc/random_heteropolymer/README.TXT b/tools/moltemplate/examples/CG_misc/random_heteropolymer/README.TXT
deleted file mode 100644
index 1a077178e3..0000000000
--- a/tools/moltemplate/examples/CG_misc/random_heteropolymer/README.TXT
+++ /dev/null
@@ -1,36 +0,0 @@
-This is a very crude attempt to create a polymer melt
-consisting of 150 copies of the same polymer.
-
-THE FORCE FIELD PARAMETERS AND CONFORMATION FOR THIS SYSTEM ARE COMPLETELY WRONG
-
-The purpose of this example is to demonstrate one way to create a 
-large number of randomly generated polymers, and to use 
-an NPT simulation to pack them all into a small box.
-(Smaller than their initial outstretched length.)
-
-Each polymer is a random heteropolymer of length 200 monomers.
-This polymer is a polymoer of PVDF and PCTFE monomers 
-selected randomly in a 1:3 ratio.
-Again, this is not a realistic simulation of PVDV or PCTFE polymers,
-
-Furthermore, even after the simulation is done, the arrangement of the 
-polymers in the box is not characteristic of a truly random polymer melt.
-
-
----- A note on size ---
-
-This is a large system with nearly 200000 atoms.
-It takes several minutes to compile this example
-and (currently requiring at least 4.0 Gb of memory).
-(I'm working on reducing that requirement. -Andrew 2012-9-12)
-
------------------------
-
-Instructions on how to build LAMMPS input files and 
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step2)
-README_run.sh
diff --git a/tools/moltemplate/examples/CG_misc/random_heteropolymer/README_run.sh b/tools/moltemplate/examples/CG_misc/random_heteropolymer/README_run.sh
deleted file mode 100755
index ac21c4c45e..0000000000
--- a/tools/moltemplate/examples/CG_misc/random_heteropolymer/README_run.sh
+++ /dev/null
@@ -1,14 +0,0 @@
-# --- Running LAMMPS ---
-#  -- Prerequisites: --
-# The "run.in.nvt" file is a LAMMPS input script containing
-# references to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_linux" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_linux -i run.in.nvt
diff --git a/tools/moltemplate/examples/CG_misc/random_heteropolymer/README_setup.sh b/tools/moltemplate/examples/CG_misc/random_heteropolymer/README_setup.sh
deleted file mode 100755
index acc5fbbaad..0000000000
--- a/tools/moltemplate/examples/CG_misc/random_heteropolymer/README_setup.sh
+++ /dev/null
@@ -1,23 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/CG_misc/random_heteropolymer/README_visualize.txt b/tools/moltemplate/examples/CG_misc/random_heteropolymer/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/CG_misc/random_heteropolymer/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/CG_misc/random_heteropolymer/images/2bead.jpg b/tools/moltemplate/examples/CG_misc/random_heteropolymer/images/2bead.jpg
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diff --git a/tools/moltemplate/examples/CG_misc/random_heteropolymer/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/CG_misc/random_heteropolymer/images/for_visualization/psf_file_created_by_topotools/system.psf
deleted file mode 100644
index 6915e27391..0000000000
--- a/tools/moltemplate/examples/CG_misc/random_heteropolymer/images/for_visualization/psf_file_created_by_topotools/system.psf
+++ /dev/null
@@ -1,277 +0,0 @@
-PSF
-
-       1 !NTITLE
- REMARKS VMD generated structure x-plor psf file
-
-     116 !NATOM
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-      33      34      33      35      35      36      35      37
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diff --git a/tools/moltemplate/examples/CG_misc/random_heteropolymer/moltemplate_files/monomers.lt b/tools/moltemplate/examples/CG_misc/random_heteropolymer/moltemplate_files/monomers.lt
deleted file mode 100644
index 9a90c172ae..0000000000
--- a/tools/moltemplate/examples/CG_misc/random_heteropolymer/moltemplate_files/monomers.lt
+++ /dev/null
@@ -1,115 +0,0 @@
-  # ----------------------------------------------------------------------
-  # --   General comment:                                               --
-  # -- The write() and write_once() commands create and append text to  --
-  # -- files (replacing variables beginning with @ or $ with counters.) --
-  # -- File names beginning with "In " or "Data " are special.          --
-  # -- They will be pasted into the LAMMPS input script and             --
-  # -- data files which are generated by moltemplate.  The syntax       --
-  # -- of these files is exactly the same as the syntax from the        --
-  # -- corresponding sections of a LAMMPS input script or data file.    --
-  # ----------------------------------------------------------------------
-
-
-MonomerTypes {
-
-
-  2bead {
-    # atom-id  mol-id   atom-type    charge  x      y       z
-
-    write("Data Atoms") {
-      $atom:CA  $mol:...  @atom:CA    0.0   0.000  1.000  0.0000
-      $atom:R   $mol:...  @atom:R     0.0   0.000  4.400  0.0000
-    }
-
-    # bond-id   bond-type           atom-id1  atom-id2
-
-    write("Data Bonds") {
-      $bond:CR  @bond:../sidechain  $atom:CA  $atom:R
-    }
-
-    # atom-type   mass
-
-    write_once("Data Masses") {
-      @atom:CA    12.0
-      @atom:R     17.0
-    }
-
-    #            atom-type  atom-type   epsilon sigma
-
-    write_once("In Settings") {
-      pair_coeff @atom:CA   @atom:CA    0.10   2.0
-      pair_coeff @atom:R    @atom:R     0.50   3.0
-    }
-
-  } # 2bead
-
-
-  3bead {
-    # atom-id  mol-id   atom-type    charge    x      y       z
-
-    write("Data Atoms") {
-      $atom:CA  $mol:...  @atom:CA     0.0   0.000  1.000   0.000
-      $atom:R1  $mol:...  @atom:R      0.0   0.000  2.700   2.950
-      $atom:R2  $mol:...  @atom:R      0.0   0.000  2.700  -2.950
-    }
-
-    # bond-id   bond-type            atom-id1  atom-id2
-
-    write("Data Bonds") {
-      $bond:CR1  @bond:../sidechain  $atom:CA  $atom:R1
-      $bond:CR2  @bond:../sidechain  $atom:CA  $atom:R2
-    }
-
-    # atom-type   mass
-
-    write_once("Data Masses") {
-      @atom:CA    12.0
-      @atom:R     17.0
-    }
-
-    #            atom-type  atom-type   epsilon sigma
-
-    write_once("In Settings") {
-      pair_coeff @atom:CA   @atom:CA    0.10   2.0
-      pair_coeff @atom:R    @atom:R     0.50   3.0
-    }
-  } # 3bead
-
-
-  write_once("In Settings") {
-    #            bond-type          k     r0
-    bond_coeff  @bond:sidechain   20.0   3.4
-    bond_coeff  @bond:bb          20.0   3.4   # "bb" shorthand for "backbone"
-  }
-
-  # Although there's no need to define angular interactions (because this 
-  # "molecule" only contains two atoms), we define the settings for angles
-  # or dihedrals which might be present later when we build a polymer.
-
-  write_once("In Settings") {
-    #                angle-type         k    theta0
-    angle_coeff     @angle:backbone   10.00  160
-    angle_coeff     @angle:sidechain  10.00  120
-    angle_coeff     @angle:RCR        10.00  120
-    #                dihedral-type      K1     K2      K3      K4
-    dihedral_coeff  @dihedral:backbn  0.10 -0.271016 3.145034 0.0
-  }
-
-  #  Rules for determining 3 and 4-body bonded interactions by type
-
-  # angle-type       atomType1 atomType2 atomType3  bondType1 bondType2
-
-  write_once("Data Angles By Type") {
-    @angle:backbone  @atom:*/CA  @atom:*/CA @atom:*/CA  @bond:*   @bond:*
-    @angle:sidechain @atom:*/CA  @atom:*/CA @atom:*/R   @bond:*   @bond:*
-    @angle:RCR       @atom:*/R   @atom:*/CA @atom:*/R   @bond:*   @bond:*
-  }
-
-  # dihedral-type AtomType1 AtomType2 AtomType3 AtomType4 bondType1 btyp2 btyp3
-
-  write_once("Data Dihedrals By Type") {
-    @dihedral:backbn @atom:*/CA @atom:*/CA @atom:*/CA @atom:*/CA  * * *
-  }
-
-} # MonomerTypes
-
diff --git a/tools/moltemplate/examples/CG_misc/random_heteropolymer/moltemplate_files/polymer.lt b/tools/moltemplate/examples/CG_misc/random_heteropolymer/moltemplate_files/polymer.lt
deleted file mode 100644
index 9497dcc390..0000000000
--- a/tools/moltemplate/examples/CG_misc/random_heteropolymer/moltemplate_files/polymer.lt
+++ /dev/null
@@ -1,82 +0,0 @@
-import "monomers.lt"
-
-using namespace MonomerTypes
-
-RandomHeteropolymer {
-
-  # Make a chain of monomers with random composition:
-
-  monomers = new random([2bead,3bead], 
-                        [0.6,0.4],
-                        123456)    # <-- optional random seed
-                 [50].rot(180,1,0,0).move(2.95, 0, 0)
-
-  # Now, link the monomers together this way:
-
-  write("Data Bonds") {
-    $bond:bb1 @bond:MonomerTypes/bb $atom:monomers[0]/CA $atom:monomers[1]/CA
-    $bond:bb2 @bond:MonomerTypes/bb $atom:monomers[1]/CA $atom:monomers[2]/CA
-    $bond:bb3 @bond:MonomerTypes/bb $atom:monomers[2]/CA $atom:monomers[3]/CA
-    $bond:bb4 @bond:MonomerTypes/bb $atom:monomers[3]/CA $atom:monomers[4]/CA
-    $bond:bb5 @bond:MonomerTypes/bb $atom:monomers[4]/CA $atom:monomers[5]/CA
-    $bond:bb6 @bond:MonomerTypes/bb $atom:monomers[5]/CA $atom:monomers[6]/CA
-    $bond:bb7 @bond:MonomerTypes/bb $atom:monomers[6]/CA $atom:monomers[7]/CA
-    $bond:bb8 @bond:MonomerTypes/bb $atom:monomers[7]/CA $atom:monomers[8]/CA
-    $bond:bb9 @bond:MonomerTypes/bb $atom:monomers[8]/CA $atom:monomers[9]/CA
-    $bond:bb10 @bond:MonomerTypes/bb $atom:monomers[9]/CA $atom:monomers[10]/CA
-    $bond:bb11 @bond:MonomerTypes/bb $atom:monomers[10]/CA $atom:monomers[11]/CA
-    $bond:bb12 @bond:MonomerTypes/bb $atom:monomers[11]/CA $atom:monomers[12]/CA
-    $bond:bb13 @bond:MonomerTypes/bb $atom:monomers[12]/CA $atom:monomers[13]/CA
-    $bond:bb14 @bond:MonomerTypes/bb $atom:monomers[13]/CA $atom:monomers[14]/CA
-    $bond:bb15 @bond:MonomerTypes/bb $atom:monomers[14]/CA $atom:monomers[15]/CA
-    $bond:bb16 @bond:MonomerTypes/bb $atom:monomers[15]/CA $atom:monomers[16]/CA
-    $bond:bb17 @bond:MonomerTypes/bb $atom:monomers[16]/CA $atom:monomers[17]/CA
-    $bond:bb18 @bond:MonomerTypes/bb $atom:monomers[17]/CA $atom:monomers[18]/CA
-    $bond:bb19 @bond:MonomerTypes/bb $atom:monomers[18]/CA $atom:monomers[19]/CA
-    $bond:bb20 @bond:MonomerTypes/bb $atom:monomers[19]/CA $atom:monomers[20]/CA
-    $bond:bb21 @bond:MonomerTypes/bb $atom:monomers[20]/CA $atom:monomers[21]/CA
-    $bond:bb22 @bond:MonomerTypes/bb $atom:monomers[21]/CA $atom:monomers[22]/CA
-    $bond:bb23 @bond:MonomerTypes/bb $atom:monomers[22]/CA $atom:monomers[23]/CA
-    $bond:bb24 @bond:MonomerTypes/bb $atom:monomers[23]/CA $atom:monomers[24]/CA
-    $bond:bb25 @bond:MonomerTypes/bb $atom:monomers[24]/CA $atom:monomers[25]/CA
-    $bond:bb26 @bond:MonomerTypes/bb $atom:monomers[25]/CA $atom:monomers[26]/CA
-    $bond:bb27 @bond:MonomerTypes/bb $atom:monomers[26]/CA $atom:monomers[27]/CA
-    $bond:bb28 @bond:MonomerTypes/bb $atom:monomers[27]/CA $atom:monomers[28]/CA
-    $bond:bb29 @bond:MonomerTypes/bb $atom:monomers[28]/CA $atom:monomers[29]/CA
-    $bond:bb30 @bond:MonomerTypes/bb $atom:monomers[29]/CA $atom:monomers[30]/CA
-    $bond:bb31 @bond:MonomerTypes/bb $atom:monomers[30]/CA $atom:monomers[31]/CA
-    $bond:bb32 @bond:MonomerTypes/bb $atom:monomers[31]/CA $atom:monomers[32]/CA
-    $bond:bb33 @bond:MonomerTypes/bb $atom:monomers[32]/CA $atom:monomers[33]/CA
-    $bond:bb34 @bond:MonomerTypes/bb $atom:monomers[33]/CA $atom:monomers[34]/CA
-    $bond:bb35 @bond:MonomerTypes/bb $atom:monomers[34]/CA $atom:monomers[35]/CA
-    $bond:bb36 @bond:MonomerTypes/bb $atom:monomers[35]/CA $atom:monomers[36]/CA
-    $bond:bb37 @bond:MonomerTypes/bb $atom:monomers[36]/CA $atom:monomers[37]/CA
-    $bond:bb38 @bond:MonomerTypes/bb $atom:monomers[37]/CA $atom:monomers[38]/CA
-    $bond:bb39 @bond:MonomerTypes/bb $atom:monomers[38]/CA $atom:monomers[39]/CA
-    $bond:bb40 @bond:MonomerTypes/bb $atom:monomers[39]/CA $atom:monomers[40]/CA
-    $bond:bb41 @bond:MonomerTypes/bb $atom:monomers[40]/CA $atom:monomers[41]/CA
-    $bond:bb42 @bond:MonomerTypes/bb $atom:monomers[41]/CA $atom:monomers[42]/CA
-    $bond:bb43 @bond:MonomerTypes/bb $atom:monomers[42]/CA $atom:monomers[43]/CA
-    $bond:bb44 @bond:MonomerTypes/bb $atom:monomers[43]/CA $atom:monomers[44]/CA
-    $bond:bb45 @bond:MonomerTypes/bb $atom:monomers[44]/CA $atom:monomers[45]/CA
-    $bond:bb46 @bond:MonomerTypes/bb $atom:monomers[45]/CA $atom:monomers[46]/CA
-    $bond:bb47 @bond:MonomerTypes/bb $atom:monomers[46]/CA $atom:monomers[47]/CA
-    $bond:bb48 @bond:MonomerTypes/bb $atom:monomers[47]/CA $atom:monomers[48]/CA
-    $bond:bb49 @bond:MonomerTypes/bb $atom:monomers[48]/CA $atom:monomers[49]/CA
-  }
-
-  # These lines of moltemplate script above were generated in python:
-  # for i in range(0,49):
-  #     print('    $bond:bb'+str(i+1)+' @bond:MonomerTypes/bb $atom:monomers['
-  #           +str(i)+']/CA $atom:monomers['+str(i+1)+']/CA')
-
-  # Finally, create a molecule ID number for this large polymer object
-
-  create_var { $mol }
-
-} # RandomHeteropolymer
-
-
-
-# Angle, dihedral and improper interactions will be generated
-# automatically according to the instructions in "monomers.lt"
diff --git a/tools/moltemplate/examples/CG_misc/random_heteropolymer/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_misc/random_heteropolymer/moltemplate_files/system.lt
deleted file mode 100644
index 11f2d48fad..0000000000
--- a/tools/moltemplate/examples/CG_misc/random_heteropolymer/moltemplate_files/system.lt
+++ /dev/null
@@ -1,33 +0,0 @@
-# LAMMPS supports a large number of force-field styles. We must select
-# which ones we need. This information belongs in the "In Init" section (and
-# (you can specify it anywhere in your LT files, multiple times if you like).
-# If different molecules use different force-field styles, you can use hybrid
-# styles.  (In this example the molecules share the same pair_style.)
-
-write_once("In Init") {
-  units           real
-  atom_style      full
-  bond_style      harmonic
-  angle_style     harmonic
-  dihedral_style  opls
-  pair_style      lj/cut 9.0
-  # If you have charged molecules immersed in a salty implicit
-  # solvent, you might try something like this this instead:
-  #    pair_style      lj/cut/coul/debye 0.1 9.0
-  pair_modify     mix arithmetic
-  dielectric      80.0
-  special_bonds   lj 0.0 0.0 0.0
-}
-
-
-write_once("Data Boundary") {
-  0.0 150.0  xlo xhi
-  0.0 150.0  ylo yhi
-  0.0 150.0  zlo zhi
-}
-
-
-import "polymer.lt"
-
-polymer = new RandomHeteropolymer
-                          
diff --git a/tools/moltemplate/examples/CG_misc/random_heteropolymer/run.in.nvt b/tools/moltemplate/examples/CG_misc/random_heteropolymer/run.in.nvt
deleted file mode 100644
index 5e08f03cb2..0000000000
--- a/tools/moltemplate/examples/CG_misc/random_heteropolymer/run.in.nvt
+++ /dev/null
@@ -1,29 +0,0 @@
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-timestep        2.0
-dump            1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo          1000  # time interval for printing out "thermo" data
-
-fix fxlan all langevin 300.0 300.0 120 48279
-fix fxnve all nve
-
-# Temperature = 500 degrees
-
-run		500000
-
-write_restart  system_after_nvt.rst
-
diff --git a/tools/moltemplate/examples/CG_misc/translocation/README.TXT b/tools/moltemplate/examples/CG_misc/translocation/README.TXT
deleted file mode 100644
index b9bac96d50..0000000000
--- a/tools/moltemplate/examples/CG_misc/translocation/README.TXT
+++ /dev/null
@@ -1,23 +0,0 @@
-
-This example contains a (crude and somewhat simple) example of 
-the translocation of a (rather short) polymer through a hole in a wall, 
-surrounded by an explicit LJ solvent.
-
-(I used a short polymer because a longer polymer would require a larger box.
- But this example looked more impressive visually when I used a smaller box.)
-----
-Note: You must compile LAMMPS with the optional "RIGID" package installed. To
-      do this, go to the "src" directory of your lammps installation and type:
-      make yes-RIGID
-      make clean-all
-      make NAME_OF_TARGET   #<--("make ubuntu", "make g++", "make linux".)
-----
-
-Instructions on how to build LAMMPS input files and 
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step2)
-README_run.sh
diff --git a/tools/moltemplate/examples/CG_misc/translocation/README_run.sh b/tools/moltemplate/examples/CG_misc/translocation/README_run.sh
deleted file mode 100755
index 7078918d5a..0000000000
--- a/tools/moltemplate/examples/CG_misc/translocation/README_run.sh
+++ /dev/null
@@ -1,28 +0,0 @@
-# --- Running LAMMPS ---
-#  -- Prerequisites: --
-# The "run.in.nvt" file is a LAMMPS input script containing
-# references to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_linux" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_linux -i run.in.nvt  # Run a simulation at constant volume
-
-#or 
-
-lmp_linux -i run.in.npt  # Run a simulation at constant pressure
-                         # (Note: Constant pressure conditions have not been 
-                         #  well tested.  The "run.in.npt" script may fail.)
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_linux -i run.in.nvt
-#or
-#mpirun -np 4 lmp_linux -i run.in.npt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/CG_misc/translocation/README_setup.sh b/tools/moltemplate/examples/CG_misc/translocation/README_setup.sh
deleted file mode 100755
index acc5fbbaad..0000000000
--- a/tools/moltemplate/examples/CG_misc/translocation/README_setup.sh
+++ /dev/null
@@ -1,23 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/CG_misc/translocation/README_visualize.txt b/tools/moltemplate/examples/CG_misc/translocation/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/CG_misc/translocation/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/CG_misc/translocation/images/polymer_LR.jpg b/tools/moltemplate/examples/CG_misc/translocation/images/polymer_LR.jpg
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diff --git a/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/monomer.lt b/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/monomer.lt
deleted file mode 100644
index a8a35339f5..0000000000
--- a/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/monomer.lt
+++ /dev/null
@@ -1,111 +0,0 @@
-  # ----------------------------------------------------------------------
-  # --   General comment:                                               --
-  # -- The write() and write_once() commands create and append text to  --
-  # -- files (replacing variables beginning with @ or $ with counters.) --
-  # -- File names beginning with "In " or "Data " are special.          --
-  # -- They will be pasted into the LAMMPS input script and             --
-  # -- data files which are generated by moltemplate.  The syntax       --
-  # -- of these files is exactly the same as the syntax from the        --
-  # -- corresponding sections of a LAMMPS input script or data file.    --
-  # ----------------------------------------------------------------------
-
-
-Monomer {
-
-  # atom-id  mol-id   atom-type  charge  x      y        z
-
-  write("Data Atoms") {
-    $atom:CA $mol:... @atom:CA    0.0   0.000  0.4000  0.00000
-    $atom:R1 $mol:... @atom:R     0.0   0.000  1.000   1.000
-    $atom:R2 $mol:... @atom:R     0.0   0.000  1.000  -1.000
-  }
-
-  #  Note: The "..." in "$mol:..." tells moltemplate that this molecule may
-  #        be a part of a larger molecule, and (if so) to use the larger
-  #        parent object's molecule id number as it's own
-
-
-  # atom-type  mass
-
-  write_once("Data Masses") {
-    @atom:CA   13.0
-    @atom:R    50.0
-  }
-
-  #        atom-type   atom-type   epsilon sigma
-
-  write_once("In Settings") {
-    pair_coeff @atom:CA @atom:CA    0.05   2.0
-    pair_coeff @atom:R  @atom:R     0.50   2.0
-  }
-
-  # bond-id   bond-type        atom-id1  atom-id2
-
-  write("Data Bonds") {
-    $bond:CR1  @bond:sidechain  $atom:CA  $atom:R1
-    $bond:CR2  @bond:sidechain  $atom:CA  $atom:R2
-  }
-
-  write_once("In Settings") {
-    #           bond-type          k     r0
-    bond_coeff  @bond:sidechain   30.0   1.2
-    bond_coeff  @bond:bb          30.0   2.0    # "bb" shorthand for "backbone"
-  }
-
-  # For a compound molecule consisting of smaller building blocks (such as a
-  # polymer built from monomers), it is tedious to explicitly list all of the
-  # angles, dihedrals in the entire molecule.  Instead, you can define rules
-  # for automatically generating all the angular interactions between bonded 
-  # atoms according to their connectivity and the atom/bond type.
-  # Later, when you connect multiple monomers together to form a polymer, 
-  # appropriate bond-angle forces will be applied to these atoms automatically
-  # (as well as dihedral and improper forces, if defined).
-
-  #  Rules for determining 3 and 4-body bonded interactions by type
-
-  # angle-type       atomType1 atomType2 atomType3  bondType1 bondType2
-
-  write_once("Data Angles By Type") {
-    @angle:backbone  @atom:CA @atom:CA @atom:CA   @bond:*   @bond:*
-    @angle:sidechain @atom:CA @atom:CA @atom:R    @bond:*   @bond:*
-    @angle:RCR       @atom:R  @atom:CA @atom:R    @bond:*   @bond:*
-  }
-
-  # ("@angle:RCR" defines the angle between the R-C-R atoms within a monomer.
-  #  The other angular interactions are between atoms in neighboring monomers.)
-
-
-  # dihedral-type AtomType1 AtomType2 AtomType3 AtomType4 bondType1 btyp2 btyp3
-
-  write_once("Data Dihedrals By Type") {
-    @dihedral:backbn @atom:CA @atom:CA @atom:CA @atom:CA @bond:* @bond:* @bond:*
-  }
-
-  # Parameters for these new angular interactions must be defined. (I recommend 
-  # putting all force-field parameters (coeffs) in the "In Settings" section.)
-
-  write_once("In Settings") {
-    #            angle-type         k    theta0
-    angle_coeff  @angle:backbone   50.00  160
-    angle_coeff  @angle:sidechain  50.00  120
-    angle_coeff  @angle:RCR        50.00  120
-    #                  dihedral-type      K1      K2      K3      K4
-    dihedral_coeff  @dihedral:backbn  1.411036 -0.271016 3.145034 0.0
-  }
-
-} # Monomer
-
-
-
-
-
-
-# -------------------------------------------------------------------------
-#                            Heteropolymers:
-#
-# There is a similar example for heteropolymers which is distributed online
-# bundled with the moltemplate software.  It is named "2bead_heteropolymer",
-# and it demonstrates how to share backbone (CA) atoms, bonds and angles
-# (so that you don't have to define them seperately for each type of monomer).
-# -------------------------------------------------------------------------
-
diff --git a/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/polymer.lt b/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/polymer.lt
deleted file mode 100644
index d7ab89dc36..0000000000
--- a/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/polymer.lt
+++ /dev/null
@@ -1,35 +0,0 @@
-import "monomer.lt"
-
-Polymer {
-
-  # Make a chain of monomers
-  monomers = new Monomer [12].rot(180, 1,0,0).move(2.0, 0, 0)
-
-
-  # Now, link the monomers together this way:
-  write("Data Bonds") {
-    $bond:bb1 @bond:Monomer/bb $atom:monomers[0]/CA $atom:monomers[1]/CA
-    $bond:bb2 @bond:Monomer/bb $atom:monomers[1]/CA $atom:monomers[2]/CA
-    $bond:bb3 @bond:Monomer/bb $atom:monomers[2]/CA $atom:monomers[3]/CA
-    $bond:bb4 @bond:Monomer/bb $atom:monomers[3]/CA $atom:monomers[4]/CA
-    $bond:bb5 @bond:Monomer/bb $atom:monomers[4]/CA $atom:monomers[5]/CA
-    $bond:bb6 @bond:Monomer/bb $atom:monomers[5]/CA $atom:monomers[6]/CA
-    $bond:bb7 @bond:Monomer/bb $atom:monomers[6]/CA $atom:monomers[7]/CA
-    $bond:bb8 @bond:Monomer/bb $atom:monomers[7]/CA $atom:monomers[8]/CA
-    $bond:bb9 @bond:Monomer/bb $atom:monomers[8]/CA $atom:monomers[9]/CA
-    $bond:bb10 @bond:Monomer/bb $atom:monomers[9]/CA $atom:monomers[10]/CA
-    $bond:bb11 @bond:Monomer/bb $atom:monomers[10]/CA $atom:monomers[11]/CA
-  }
-
-  create_var { $mol }  # Create a molecule ID number for this polymer
-
-  # This causes monomer[0], monomer[1], ... to share the same molecule counter
-  # because in the 2bead.lt file, the "..." in "$mol:..." preferentially looks
-  # for a counter of that type in a parent molecule or earlier ancestor.
-
-} # Polymer
-
-
-
-# Angle, dihedral and improper interactions will be generated
-# automatically according to the instructions in "monomer.lt"
diff --git a/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/solvent.lt b/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/solvent.lt
deleted file mode 100644
index 1073a58a14..0000000000
--- a/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/solvent.lt
+++ /dev/null
@@ -1,23 +0,0 @@
-###################### SOLVENT #########################
-
-import "solvent_single.lt"
-
-# Fill the simulation box with a solvent.
-# In this example, the solvent is made of many 
-# copies of "MoleculeA" (which has only one atom).
-
-solvent = new MoleculeA [12].move(3.0,0,0)
-                        [12].move(0,3.0,0)
-                        [12].move(0,0,3.0)
-
-# To start with a reasonable conformation, it's a good idea to delete the 
-# solvent where the walls or the polymer is going to be. Here we do it manually:
-
-delete solvent[*][*][2]          # <-- 1st wall will go here
-delete solvent[*][*][8]          # <-- 2nd wall will go here
-delete solvent[6-7][0-8][5-6]    # <-- polymer will go here
-
-# Alternate notation:
-#  [a:b] notation also works, however the "b" is a strict upper bound...
-#  ...hence the last line is equivalent to "delete solvent[6:8][0:9][5:7]"
-#  [a*b] notation also works, and is equivalent to [a-b]
diff --git a/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/solvent_single.lt b/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/solvent_single.lt
deleted file mode 100644
index 8057e3c6fc..0000000000
--- a/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/solvent_single.lt
+++ /dev/null
@@ -1,22 +0,0 @@
-# The two files "solvent_single.lt" and "wall_single.lt" 
-# define two very simple molecules containing one atom each.
-# Both atoms have a similar size (the have the same sigma parameter).
-
-
-MoleculeA {
-
-  # atomID molID atomType charge  x  y  z
-  write("Data Atoms") {
-    $atom:a $mol:. @atom:a  0.0  0.0 0.0 0.0
-  }
-  write_once("Data Masses") {
-    @atom:a 10.0
-  }
-  write_once("In Settings") {
-    #            i     j     epsilon sigma cutoff
-    pair_coeff @atom:a @atom:a  0.60  3.0   7.5    #<--attractive
-    group groupA type @atom:a  #(Atoms of this type belong to the "A" group)
-  }
-
-}
-
diff --git a/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/system.lt
deleted file mode 100644
index 90d60d3baa..0000000000
--- a/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/system.lt
+++ /dev/null
@@ -1,55 +0,0 @@
-
-# LAMMPS supports a large number of force-field styles. We must select
-# which ones we need. This information belongs in the "In Init" section (and
-# (you can specify it anywhere in your LT files, multiple times if you like).
-# If different molecules use different force-field styles, you can use hybrid
-# styles.  (In this example the molecules share the same pair_style.)
-
-write_once("In Init") {
-  units           real
-  atom_style      full
-  bond_style      harmonic
-  angle_style     harmonic
-  dihedral_style  opls
-  pair_style      lj/cut 9.0
-  # If you have charged molecules immersed in a salty implicit
-  # solvent, you might try something like this this instead:
-  #    pair_style      lj/cut/coul/debye 0.1 9.0
-  pair_modify     mix arithmetic
-  dielectric      80.0
-  special_bonds   lj 0.0 0.0 0.0
-}
-
-
-write_once("Data Boundary") {
-  0.0 36.0 xlo xhi
-  0.0 36.0 ylo yhi
-  0.0 36.0 zlo zhi
-}
-
-
-import "solvent.lt"
-
-import "walls.lt"
-
-import "polymer.lt"
-
-polymer = new Polymer
-polymer.rot(-90.0, 0,0,1)    # rotate it -90 degrees around the Y axis
-polymer.move(19.5,22.5,16.5) # move it near the openning of the hole
-
-
-
-####################### Notes: #########################
-#
-# In this example we deleted solvent and wall molecule objects.
-# You can also delete a monomer inside the polymer.  To do that use:
-#   delete polymer/monomers[6]
-# You can also delete individual atoms, bonds, angles, dihedrals, & impropers
-# from existing molecules.  For example to delete an atom in the middle 
-# of the polymer try this.  (Bonds and other interactions will also be removed.)
-#   delete polymer/monomers[6]/CA
-# To delete a bond, try this
-#   delete polymer/bb6
-# Note: This will not delete the angular interactions. Delete them manually
-# Note: In both cases the two molecule fragments will keep the same mol counter.
diff --git a/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/wall_single.lt b/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/wall_single.lt
deleted file mode 100644
index 79275a06b4..0000000000
--- a/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/wall_single.lt
+++ /dev/null
@@ -1,21 +0,0 @@
-# The two files "solvent_single.lt" and "wall_single.lt" 
-# define two very simple molecules containing one atom each.
-# Both atoms have a similar size (the have the same sigma parameter).
-
-MoleculeB {
-
-  # atomID molID atomType charge  x  y  z
-  write("Data Atoms") {
-    $atom:b $mol:. @atom:b  0.0  0.0 0.0 0.0
-  }
-  write_once("Data Masses") {
-    @atom:b 10.0
-  }
-  write_once("In Settings") {
-    #            i     j     epsilon sigma cutoff
-    pair_coeff @atom:b @atom:b  0.05  3.0   7.5    #<--repulsive (approximately)
-    group groupB type @atom:b  #(Atoms of this type belong to the "B" group)
-  }
-
-}
-
diff --git a/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/walls.lt b/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/walls.lt
deleted file mode 100644
index dcccac941e..0000000000
--- a/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/walls.lt
+++ /dev/null
@@ -1,23 +0,0 @@
-####################### WALLS ##########################
-
-import "wall_single.lt"
-
-# Create a wall at position z=6.0    (6.0 = 2*3.0)
-
-wall1 = new MoleculeB [12].move(3.0, 0, 0)
-                      [12].move(0, 3.0, 0)
-
-wall1[*][*].move(0,0,6.0)
-
-# Create a second wall at position z=24.0   (24.0 = 8*3.0)
-
-wall2 = new MoleculeB [12].move(3.0, 0, 0)
-                      [12].move(0, 3.0, 0)
-
-wall2[*][*].move(0,0,24.0)
-
-# Now delete some of the molecules in "wall2" to create a hole.
-
-delete wall2[6-7][6-9]
-delete wall2[5-8][7-8]
-
diff --git a/tools/moltemplate/examples/CG_misc/translocation/run.in.npt b/tools/moltemplate/examples/CG_misc/translocation/run.in.npt
deleted file mode 100644
index 328378f061..0000000000
--- a/tools/moltemplate/examples/CG_misc/translocation/run.in.npt
+++ /dev/null
@@ -1,70 +0,0 @@
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-
-timestep        1.0
-dump            1 all custom 500 traj_npt.lammpstrj id mol type x y z ix iy iz
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo          500  # time interval for printing out "thermo" data
-
-
-velocity groupB zero angular
-velocity groupB zero linear
-# (I'm not sure if the two lines above are necessary, but they don't hurt.)
-
-# Only the groupB atoms are immobile.
-
-group mobile subtract all groupB
-
-# ------------------------- NPT ---------------------------
-
-# Set temp=300K, pressure=500bar, and equilibrate volume only in the z direction
-
-fix fMoveStuff mobile npt temp 300 300 100 z 500 500 1000.0 dilate mobile
-
-#  ------ QUESTIONABLE (see below): ------
-
-fix Ffreezestuff groupB rigid/npt single temp 300 300 100 z 500 500 1000.0 force * off off off torque * off off off dilate mobile
-
-#     -- Alternate npt rigid method --
-# I'm not sure which way is more correct, however 
-# this also seems to behave in a reasonable-looking way:
-#fix Ffreezestuff groupB rigid single force * off off off torque * off off off dilate mobile
-#
-# The use of either "fix rigid" or "fix rigid/npt" to immobilize
-# an object is somewhat controversial.  Feel free to omit it.
-#(Neither Trung or Steve Plimpton use rigid or rigid/npt for immobilizing 
-#molecules, but I noticed that at NPT, it does a better job of maintaining 
-# the correct volume. However "fix rigid" has changed since then (2011), 
-# so this may no longer be true.  Please use this example with caution.)
-#  ----------------------------------------
-
-# IMPORTANT for NPT: You must use "neigh_modify" to turn off calculation of the
-#                    forces between immobilized atoms.
-neigh_modify exclude group groupB groupB
-
-# The next two lines recalculate the temperature 
-# using only the mobile degrees of freedom:
-
-compute tempMobile mobile temp
-compute pressMobile all pressure tempMobile
-
-thermo_style custom step c_tempMobile c_pressMobile temp press vol
-
-fix_modify fMoveStuff temp tempMobile
-
-run             60000
-
-write_restart  system_after_npt.rst
diff --git a/tools/moltemplate/examples/CG_misc/translocation/run.in.nvt b/tools/moltemplate/examples/CG_misc/translocation/run.in.nvt
deleted file mode 100644
index c2e2e8de54..0000000000
--- a/tools/moltemplate/examples/CG_misc/translocation/run.in.nvt
+++ /dev/null
@@ -1,49 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, or run it using ./README_sh.)
-
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-
-timestep        1.0
-dump            1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-thermo_style    custom step temp pe etotal vol epair ebond eangle edihed
-thermo          500  # time interval for printing out "thermo" data
-
-
-# Optional: Improve efficiency by omitting the calcuation of interactions 
-# between immobile atoms. (Note: This is not optional under NPT conditions.)
-neigh_modify exclude group groupB groupB
-
-# Only the groupB atoms are immobile.
-group mobile subtract all groupB
-
-# The next two lines recalculate the temperature 
-# using only the mobile degrees of freedom:
-
-compute tempMobile mobile temp
-
-# Integrate the equations of motion:
-fix fMoveStuff mobile nvt temp 300.0 300.0 100.0
-fix_modify fMoveStuff temp tempMobile
-
-
-run		100000
-
-write_restart  system_after_nvt.rst
-
diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README.TXT b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README.TXT
deleted file mode 100644
index 33eeddda6e..0000000000
--- a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README.TXT
+++ /dev/null
@@ -1,28 +0,0 @@
-# -------- REQUIREMENTS: ---------
-# 1) This example requires the "MANYBODY" package.
-#    As of 2012-9, it is included by default, but this may change in the future.
-#    If lammps complains of a missing pair style enter "make yes-MANYBODY"
-#    into the shell before compiling lammps.  For details see:
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-This is a relatively complex example containing two different types of
-molecules, and a hybrid of Lennard-Jones and 3-body SW "pair" styles.
-
-The cyclododecane molecule uses the 
-TraPPE force field for hydrocarbon chains.  
-The parameters for the TraPPE force field are
-in a file named "trappe1998.lt" which should be
-located in the MOLTEMPLATE_PATH.
-(See moltemplate installation instructions.)
-
-The water solvent is implemented using the 3-body single-particle 
-coarse-grained "mW" water model:
-Molinero, V. and Moore, E.B., J. Phys. Chem. B 2009, 113, 4008-4016
-
-More detailed instructions on how to build LAMMPS input files and 
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step 2)
-README_run.sh
diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README_run.sh b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README_run.sh
deleted file mode 100755
index 8220a755c4..0000000000
--- a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README_run.sh
+++ /dev/null
@@ -1,31 +0,0 @@
-# --- Running LAMMPS ---
-#  -- Prerequisites: --
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data, system.in.sw
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_linux" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_linux -i run.in.npt  # minimization and simulation at constant pressure
-lmp_linux -i run.in.nvt  # minimization and simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation are ignored when beginning the simulation at constant volume.
-#       This can be fixed.  Read "run.in.nvt" for equilibration instructions.)
-
-
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_linux -i run.in.npt
-#mpirun -np 4 lmp_linux -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README_setup.sh b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README_setup.sh
deleted file mode 100755
index cb4d908984..0000000000
--- a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README_setup.sh
+++ /dev/null
@@ -1,25 +0,0 @@
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh -a "@atom:/WatMW/mW 1" system.lt
-
-  # Here we just want to make sure that the "mW" atom type is assigned to 
-  # number "1".  It should be by default, so usually you can leave out 
-  #    -a "@atom:/WatMW/mW 1".
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README_visualize.txt b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/images/cyclododecane+watMW_t=0ps_LR.jpg b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/images/cyclododecane+watMW_t=0ps_LR.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/images/for_visualization/psf_file_created_by_topotools/system.psf
deleted file mode 100644
index 97a19f0ffb..0000000000
--- a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/images/for_visualization/psf_file_created_by_topotools/system.psf
+++ /dev/null
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-    2404      1785      2    2      0.000000       14.1707           0
-    2405      1785      2    2      0.000000       14.1707           0
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-    2409      1785      2    2      0.000000       14.1707           0
-    2410      1785      2    2      0.000000       14.1707           0
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-    2412      1785      2    2      0.000000       14.1707           0
-    2413      1786      2    2      0.000000       14.1707           0
-    2414      1786      2    2      0.000000       14.1707           0
-    2415      1786      2    2      0.000000       14.1707           0
-    2416      1786      2    2      0.000000       14.1707           0
-    2417      1786      2    2      0.000000       14.1707           0
-    2418      1786      2    2      0.000000       14.1707           0
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-    2425      1787      2    2      0.000000       14.1707           0
-    2426      1787      2    2      0.000000       14.1707           0
-    2427      1787      2    2      0.000000       14.1707           0
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-
-     768 !NBOND: bonds
-    1729    1730    1729    1740    1730    1731    1731    1732
-    1732    1733    1733    1734    1734    1735    1735    1736
-    1736    1737    1737    1738    1738    1739    1739    1740
-    1741    1742    1741    1752    1742    1743    1743    1744
-    1744    1745    1745    1746    1746    1747    1747    1748
-    1748    1749    1749    1750    1750    1751    1751    1752
-    1753    1754    1753    1764    1754    1755    1755    1756
-    1756    1757    1757    1758    1758    1759    1759    1760
-    1760    1761    1761    1762    1762    1763    1763    1764
-    1765    1766    1765    1776    1766    1767    1767    1768
-    1768    1769    1769    1770    1770    1771    1771    1772
-    1772    1773    1773    1774    1774    1775    1775    1776
-    1777    1778    1777    1788    1778    1779    1779    1780
-    1780    1781    1781    1782    1782    1783    1783    1784
-    1784    1785    1785    1786    1786    1787    1787    1788
-    1789    1790    1789    1800    1790    1791    1791    1792
-    1792    1793    1793    1794    1794    1795    1795    1796
-    1796    1797    1797    1798    1798    1799    1799    1800
-    1801    1802    1801    1812    1802    1803    1803    1804
-    1804    1805    1805    1806    1806    1807    1807    1808
-    1808    1809    1809    1810    1810    1811    1811    1812
-    1813    1814    1813    1824    1814    1815    1815    1816
-    1816    1817    1817    1818    1818    1819    1819    1820
-    1820    1821    1821    1822    1822    1823    1823    1824
-    1825    1826    1825    1836    1826    1827    1827    1828
-    1828    1829    1829    1830    1830    1831    1831    1832
-    1832    1833    1833    1834    1834    1835    1835    1836
-    1837    1838    1837    1848    1838    1839    1839    1840
-    1840    1841    1841    1842    1842    1843    1843    1844
-    1844    1845    1845    1846    1846    1847    1847    1848
-    1849    1850    1849    1860    1850    1851    1851    1852
-    1852    1853    1853    1854    1854    1855    1855    1856
-    1856    1857    1857    1858    1858    1859    1859    1860
-    1861    1862    1861    1872    1862    1863    1863    1864
-    1864    1865    1865    1866    1866    1867    1867    1868
-    1868    1869    1869    1870    1870    1871    1871    1872
-    1873    1874    1873    1884    1874    1875    1875    1876
-    1876    1877    1877    1878    1878    1879    1879    1880
-    1880    1881    1881    1882    1882    1883    1883    1884
-    1885    1886    1885    1896    1886    1887    1887    1888
-    1888    1889    1889    1890    1890    1891    1891    1892
-    1892    1893    1893    1894    1894    1895    1895    1896
-    1897    1898    1897    1908    1898    1899    1899    1900
-    1900    1901    1901    1902    1902    1903    1903    1904
-    1904    1905    1905    1906    1906    1907    1907    1908
-    1909    1910    1909    1920    1910    1911    1911    1912
-    1912    1913    1913    1914    1914    1915    1915    1916
-    1916    1917    1917    1918    1918    1919    1919    1920
-    1921    1922    1921    1932    1922    1923    1923    1924
-    1924    1925    1925    1926    1926    1927    1927    1928
-    1928    1929    1929    1930    1930    1931    1931    1932
-    1933    1934    1933    1944    1934    1935    1935    1936
-    1936    1937    1937    1938    1938    1939    1939    1940
-    1940    1941    1941    1942    1942    1943    1943    1944
-    1945    1946    1945    1956    1946    1947    1947    1948
-    1948    1949    1949    1950    1950    1951    1951    1952
-    1952    1953    1953    1954    1954    1955    1955    1956
-    1957    1958    1957    1968    1958    1959    1959    1960
-    1960    1961    1961    1962    1962    1963    1963    1964
-    1964    1965    1965    1966    1966    1967    1967    1968
-    1969    1970    1969    1980    1970    1971    1971    1972
-    1972    1973    1973    1974    1974    1975    1975    1976
-    1976    1977    1977    1978    1978    1979    1979    1980
-    1981    1982    1981    1992    1982    1983    1983    1984
-    1984    1985    1985    1986    1986    1987    1987    1988
-    1988    1989    1989    1990    1990    1991    1991    1992
-    1993    1994    1993    2004    1994    1995    1995    1996
-    1996    1997    1997    1998    1998    1999    1999    2000
-    2000    2001    2001    2002    2002    2003    2003    2004
-    2005    2006    2005    2016    2006    2007    2007    2008
-    2008    2009    2009    2010    2010    2011    2011    2012
-    2012    2013    2013    2014    2014    2015    2015    2016
-    2017    2018    2017    2028    2018    2019    2019    2020
-    2020    2021    2021    2022    2022    2023    2023    2024
-    2024    2025    2025    2026    2026    2027    2027    2028
-    2029    2030    2029    2040    2030    2031    2031    2032
-    2032    2033    2033    2034    2034    2035    2035    2036
-    2036    2037    2037    2038    2038    2039    2039    2040
-    2041    2042    2041    2052    2042    2043    2043    2044
-    2044    2045    2045    2046    2046    2047    2047    2048
-    2048    2049    2049    2050    2050    2051    2051    2052
-    2053    2054    2053    2064    2054    2055    2055    2056
-    2056    2057    2057    2058    2058    2059    2059    2060
-    2060    2061    2061    2062    2062    2063    2063    2064
-    2065    2066    2065    2076    2066    2067    2067    2068
-    2068    2069    2069    2070    2070    2071    2071    2072
-    2072    2073    2073    2074    2074    2075    2075    2076
-    2077    2078    2077    2088    2078    2079    2079    2080
-    2080    2081    2081    2082    2082    2083    2083    2084
-    2084    2085    2085    2086    2086    2087    2087    2088
-    2089    2090    2089    2100    2090    2091    2091    2092
-    2092    2093    2093    2094    2094    2095    2095    2096
-    2096    2097    2097    2098    2098    2099    2099    2100
-    2101    2102    2101    2112    2102    2103    2103    2104
-    2104    2105    2105    2106    2106    2107    2107    2108
-    2108    2109    2109    2110    2110    2111    2111    2112
-    2113    2114    2113    2124    2114    2115    2115    2116
-    2116    2117    2117    2118    2118    2119    2119    2120
-    2120    2121    2121    2122    2122    2123    2123    2124
-    2125    2126    2125    2136    2126    2127    2127    2128
-    2128    2129    2129    2130    2130    2131    2131    2132
-    2132    2133    2133    2134    2134    2135    2135    2136
-    2137    2138    2137    2148    2138    2139    2139    2140
-    2140    2141    2141    2142    2142    2143    2143    2144
-    2144    2145    2145    2146    2146    2147    2147    2148
-    2149    2150    2149    2160    2150    2151    2151    2152
-    2152    2153    2153    2154    2154    2155    2155    2156
-    2156    2157    2157    2158    2158    2159    2159    2160
-    2161    2162    2161    2172    2162    2163    2163    2164
-    2164    2165    2165    2166    2166    2167    2167    2168
-    2168    2169    2169    2170    2170    2171    2171    2172
-    2173    2174    2173    2184    2174    2175    2175    2176
-    2176    2177    2177    2178    2178    2179    2179    2180
-    2180    2181    2181    2182    2182    2183    2183    2184
-    2185    2186    2185    2196    2186    2187    2187    2188
-    2188    2189    2189    2190    2190    2191    2191    2192
-    2192    2193    2193    2194    2194    2195    2195    2196
-    2197    2198    2197    2208    2198    2199    2199    2200
-    2200    2201    2201    2202    2202    2203    2203    2204
-    2204    2205    2205    2206    2206    2207    2207    2208
-    2209    2210    2209    2220    2210    2211    2211    2212
-    2212    2213    2213    2214    2214    2215    2215    2216
-    2216    2217    2217    2218    2218    2219    2219    2220
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-    2224    2225    2225    2226    2226    2227    2227    2228
-    2228    2229    2229    2230    2230    2231    2231    2232
-    2233    2234    2233    2244    2234    2235    2235    2236
-    2236    2237    2237    2238    2238    2239    2239    2240
-    2240    2241    2241    2242    2242    2243    2243    2244
-    2245    2246    2245    2256    2246    2247    2247    2248
-    2248    2249    2249    2250    2250    2251    2251    2252
-    2252    2253    2253    2254    2254    2255    2255    2256
-    2257    2258    2257    2268    2258    2259    2259    2260
-    2260    2261    2261    2262    2262    2263    2263    2264
-    2264    2265    2265    2266    2266    2267    2267    2268
-    2269    2270    2269    2280    2270    2271    2271    2272
-    2272    2273    2273    2274    2274    2275    2275    2276
-    2276    2277    2277    2278    2278    2279    2279    2280
-    2281    2282    2281    2292    2282    2283    2283    2284
-    2284    2285    2285    2286    2286    2287    2287    2288
-    2288    2289    2289    2290    2290    2291    2291    2292
-    2293    2294    2293    2304    2294    2295    2295    2296
-    2296    2297    2297    2298    2298    2299    2299    2300
-    2300    2301    2301    2302    2302    2303    2303    2304
-    2305    2306    2305    2316    2306    2307    2307    2308
-    2308    2309    2309    2310    2310    2311    2311    2312
-    2312    2313    2313    2314    2314    2315    2315    2316
-    2317    2318    2317    2328    2318    2319    2319    2320
-    2320    2321    2321    2322    2322    2323    2323    2324
-    2324    2325    2325    2326    2326    2327    2327    2328
-    2329    2330    2329    2340    2330    2331    2331    2332
-    2332    2333    2333    2334    2334    2335    2335    2336
-    2336    2337    2337    2338    2338    2339    2339    2340
-    2341    2342    2341    2352    2342    2343    2343    2344
-    2344    2345    2345    2346    2346    2347    2347    2348
-    2348    2349    2349    2350    2350    2351    2351    2352
-    2353    2354    2353    2364    2354    2355    2355    2356
-    2356    2357    2357    2358    2358    2359    2359    2360
-    2360    2361    2361    2362    2362    2363    2363    2364
-    2365    2366    2365    2376    2366    2367    2367    2368
-    2368    2369    2369    2370    2370    2371    2371    2372
-    2372    2373    2373    2374    2374    2375    2375    2376
-    2377    2378    2377    2388    2378    2379    2379    2380
-    2380    2381    2381    2382    2382    2383    2383    2384
-    2384    2385    2385    2386    2386    2387    2387    2388
-    2389    2390    2389    2400    2390    2391    2391    2392
-    2392    2393    2393    2394    2394    2395    2395    2396
-    2396    2397    2397    2398    2398    2399    2399    2400
-    2401    2402    2401    2412    2402    2403    2403    2404
-    2404    2405    2405    2406    2406    2407    2407    2408
-    2408    2409    2409    2410    2410    2411    2411    2412
-    2413    2414    2413    2424    2414    2415    2415    2416
-    2416    2417    2417    2418    2418    2419    2419    2420
-    2420    2421    2421    2422    2422    2423    2423    2424
-    2425    2426    2425    2436    2426    2427    2427    2428
-    2428    2429    2429    2430    2430    2431    2431    2432
-    2432    2433    2433    2434    2434    2435    2435    2436
-    2437    2438    2437    2448    2438    2439    2439    2440
-    2440    2441    2441    2442    2442    2443    2443    2444
-    2444    2445    2445    2446    2446    2447    2447    2448
-    2449    2450    2449    2460    2450    2451    2451    2452
-    2452    2453    2453    2454    2454    2455    2455    2456
-    2456    2457    2457    2458    2458    2459    2459    2460
-    2461    2462    2461    2472    2462    2463    2463    2464
-    2464    2465    2465    2466    2466    2467    2467    2468
-    2468    2469    2469    2470    2470    2471    2471    2472
-    2473    2474    2473    2484    2474    2475    2475    2476
-    2476    2477    2477    2478    2478    2479    2479    2480
-    2480    2481    2481    2482    2482    2483    2483    2484
-    2485    2486    2485    2496    2486    2487    2487    2488
-    2488    2489    2489    2490    2490    2491    2491    2492
-    2492    2493    2493    2494    2494    2495    2495    2496
-
-     768 !NTHETA: angles
-    1729    1730    1731    1729    1740    1739    1730    1729    1740
-    1730    1731    1732    1731    1732    1733    1732    1733    1734
-    1733    1734    1735    1734    1735    1736    1735    1736    1737
-    1736    1737    1738    1737    1738    1739    1738    1739    1740
-    1741    1742    1743    1741    1752    1751    1742    1741    1752
-    1742    1743    1744    1743    1744    1745    1744    1745    1746
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-    1748    1749    1750    1749    1750    1751    1750    1751    1752
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-    1754    1755    1756    1755    1756    1757    1756    1757    1758
-    1757    1758    1759    1758    1759    1760    1759    1760    1761
-    1760    1761    1762    1761    1762    1763    1762    1763    1764
-    1765    1766    1767    1765    1776    1775    1766    1765    1776
-    1766    1767    1768    1767    1768    1769    1768    1769    1770
-    1769    1770    1771    1770    1771    1772    1771    1772    1773
-    1772    1773    1774    1773    1774    1775    1774    1775    1776
-    1777    1778    1779    1777    1788    1787    1778    1777    1788
-    1778    1779    1780    1779    1780    1781    1780    1781    1782
-    1781    1782    1783    1782    1783    1784    1783    1784    1785
-    1784    1785    1786    1785    1786    1787    1786    1787    1788
-    1789    1790    1791    1789    1800    1799    1790    1789    1800
-    1790    1791    1792    1791    1792    1793    1792    1793    1794
-    1793    1794    1795    1794    1795    1796    1795    1796    1797
-    1796    1797    1798    1797    1798    1799    1798    1799    1800
-    1801    1802    1803    1801    1812    1811    1802    1801    1812
-    1802    1803    1804    1803    1804    1805    1804    1805    1806
-    1805    1806    1807    1806    1807    1808    1807    1808    1809
-    1808    1809    1810    1809    1810    1811    1810    1811    1812
-    1813    1814    1815    1813    1824    1823    1814    1813    1824
-    1814    1815    1816    1815    1816    1817    1816    1817    1818
-    1817    1818    1819    1818    1819    1820    1819    1820    1821
-    1820    1821    1822    1821    1822    1823    1822    1823    1824
-    1825    1826    1827    1825    1836    1835    1826    1825    1836
-    1826    1827    1828    1827    1828    1829    1828    1829    1830
-    1829    1830    1831    1830    1831    1832    1831    1832    1833
-    1832    1833    1834    1833    1834    1835    1834    1835    1836
-    1837    1838    1839    1837    1848    1847    1838    1837    1848
-    1838    1839    1840    1839    1840    1841    1840    1841    1842
-    1841    1842    1843    1842    1843    1844    1843    1844    1845
-    1844    1845    1846    1845    1846    1847    1846    1847    1848
-    1849    1850    1851    1849    1860    1859    1850    1849    1860
-    1850    1851    1852    1851    1852    1853    1852    1853    1854
-    1853    1854    1855    1854    1855    1856    1855    1856    1857
-    1856    1857    1858    1857    1858    1859    1858    1859    1860
-    1861    1862    1863    1861    1872    1871    1862    1861    1872
-    1862    1863    1864    1863    1864    1865    1864    1865    1866
-    1865    1866    1867    1866    1867    1868    1867    1868    1869
-    1868    1869    1870    1869    1870    1871    1870    1871    1872
-    1873    1874    1875    1873    1884    1883    1874    1873    1884
-    1874    1875    1876    1875    1876    1877    1876    1877    1878
-    1877    1878    1879    1878    1879    1880    1879    1880    1881
-    1880    1881    1882    1881    1882    1883    1882    1883    1884
-    1885    1886    1887    1885    1896    1895    1886    1885    1896
-    1886    1887    1888    1887    1888    1889    1888    1889    1890
-    1889    1890    1891    1890    1891    1892    1891    1892    1893
-    1892    1893    1894    1893    1894    1895    1894    1895    1896
-    1897    1898    1899    1897    1908    1907    1898    1897    1908
-    1898    1899    1900    1899    1900    1901    1900    1901    1902
-    1901    1902    1903    1902    1903    1904    1903    1904    1905
-    1904    1905    1906    1905    1906    1907    1906    1907    1908
-    1909    1910    1911    1909    1920    1919    1910    1909    1920
-    1910    1911    1912    1911    1912    1913    1912    1913    1914
-    1913    1914    1915    1914    1915    1916    1915    1916    1917
-    1916    1917    1918    1917    1918    1919    1918    1919    1920
-    1921    1922    1923    1921    1932    1931    1922    1921    1932
-    1922    1923    1924    1923    1924    1925    1924    1925    1926
-    1925    1926    1927    1926    1927    1928    1927    1928    1929
-    1928    1929    1930    1929    1930    1931    1930    1931    1932
-    1933    1934    1935    1933    1944    1943    1934    1933    1944
-    1934    1935    1936    1935    1936    1937    1936    1937    1938
-    1937    1938    1939    1938    1939    1940    1939    1940    1941
-    1940    1941    1942    1941    1942    1943    1942    1943    1944
-    1945    1946    1947    1945    1956    1955    1946    1945    1956
-    1946    1947    1948    1947    1948    1949    1948    1949    1950
-    1949    1950    1951    1950    1951    1952    1951    1952    1953
-    1952    1953    1954    1953    1954    1955    1954    1955    1956
-    1957    1958    1959    1957    1968    1967    1958    1957    1968
-    1958    1959    1960    1959    1960    1961    1960    1961    1962
-    1961    1962    1963    1962    1963    1964    1963    1964    1965
-    1964    1965    1966    1965    1966    1967    1966    1967    1968
-    1969    1970    1971    1969    1980    1979    1970    1969    1980
-    1970    1971    1972    1971    1972    1973    1972    1973    1974
-    1973    1974    1975    1974    1975    1976    1975    1976    1977
-    1976    1977    1978    1977    1978    1979    1978    1979    1980
-    1981    1982    1983    1981    1992    1991    1982    1981    1992
-    1982    1983    1984    1983    1984    1985    1984    1985    1986
-    1985    1986    1987    1986    1987    1988    1987    1988    1989
-    1988    1989    1990    1989    1990    1991    1990    1991    1992
-    1993    1994    1995    1993    2004    2003    1994    1993    2004
-    1994    1995    1996    1995    1996    1997    1996    1997    1998
-    1997    1998    1999    1998    1999    2000    1999    2000    2001
-    2000    2001    2002    2001    2002    2003    2002    2003    2004
-    2005    2006    2007    2005    2016    2015    2006    2005    2016
-    2006    2007    2008    2007    2008    2009    2008    2009    2010
-    2009    2010    2011    2010    2011    2012    2011    2012    2013
-    2012    2013    2014    2013    2014    2015    2014    2015    2016
-    2017    2018    2019    2017    2028    2027    2018    2017    2028
-    2018    2019    2020    2019    2020    2021    2020    2021    2022
-    2021    2022    2023    2022    2023    2024    2023    2024    2025
-    2024    2025    2026    2025    2026    2027    2026    2027    2028
-    2029    2030    2031    2029    2040    2039    2030    2029    2040
-    2030    2031    2032    2031    2032    2033    2032    2033    2034
-    2033    2034    2035    2034    2035    2036    2035    2036    2037
-    2036    2037    2038    2037    2038    2039    2038    2039    2040
-    2041    2042    2043    2041    2052    2051    2042    2041    2052
-    2042    2043    2044    2043    2044    2045    2044    2045    2046
-    2045    2046    2047    2046    2047    2048    2047    2048    2049
-    2048    2049    2050    2049    2050    2051    2050    2051    2052
-    2053    2054    2055    2053    2064    2063    2054    2053    2064
-    2054    2055    2056    2055    2056    2057    2056    2057    2058
-    2057    2058    2059    2058    2059    2060    2059    2060    2061
-    2060    2061    2062    2061    2062    2063    2062    2063    2064
-    2065    2066    2067    2065    2076    2075    2066    2065    2076
-    2066    2067    2068    2067    2068    2069    2068    2069    2070
-    2069    2070    2071    2070    2071    2072    2071    2072    2073
-    2072    2073    2074    2073    2074    2075    2074    2075    2076
-    2077    2078    2079    2077    2088    2087    2078    2077    2088
-    2078    2079    2080    2079    2080    2081    2080    2081    2082
-    2081    2082    2083    2082    2083    2084    2083    2084    2085
-    2084    2085    2086    2085    2086    2087    2086    2087    2088
-    2089    2090    2091    2089    2100    2099    2090    2089    2100
-    2090    2091    2092    2091    2092    2093    2092    2093    2094
-    2093    2094    2095    2094    2095    2096    2095    2096    2097
-    2096    2097    2098    2097    2098    2099    2098    2099    2100
-    2101    2102    2103    2101    2112    2111    2102    2101    2112
-    2102    2103    2104    2103    2104    2105    2104    2105    2106
-    2105    2106    2107    2106    2107    2108    2107    2108    2109
-    2108    2109    2110    2109    2110    2111    2110    2111    2112
-    2113    2114    2115    2113    2124    2123    2114    2113    2124
-    2114    2115    2116    2115    2116    2117    2116    2117    2118
-    2117    2118    2119    2118    2119    2120    2119    2120    2121
-    2120    2121    2122    2121    2122    2123    2122    2123    2124
-    2125    2126    2127    2125    2136    2135    2126    2125    2136
-    2126    2127    2128    2127    2128    2129    2128    2129    2130
-    2129    2130    2131    2130    2131    2132    2131    2132    2133
-    2132    2133    2134    2133    2134    2135    2134    2135    2136
-    2137    2138    2139    2137    2148    2147    2138    2137    2148
-    2138    2139    2140    2139    2140    2141    2140    2141    2142
-    2141    2142    2143    2142    2143    2144    2143    2144    2145
-    2144    2145    2146    2145    2146    2147    2146    2147    2148
-    2149    2150    2151    2149    2160    2159    2150    2149    2160
-    2150    2151    2152    2151    2152    2153    2152    2153    2154
-    2153    2154    2155    2154    2155    2156    2155    2156    2157
-    2156    2157    2158    2157    2158    2159    2158    2159    2160
-    2161    2162    2163    2161    2172    2171    2162    2161    2172
-    2162    2163    2164    2163    2164    2165    2164    2165    2166
-    2165    2166    2167    2166    2167    2168    2167    2168    2169
-    2168    2169    2170    2169    2170    2171    2170    2171    2172
-    2173    2174    2175    2173    2184    2183    2174    2173    2184
-    2174    2175    2176    2175    2176    2177    2176    2177    2178
-    2177    2178    2179    2178    2179    2180    2179    2180    2181
-    2180    2181    2182    2181    2182    2183    2182    2183    2184
-    2185    2186    2187    2185    2196    2195    2186    2185    2196
-    2186    2187    2188    2187    2188    2189    2188    2189    2190
-    2189    2190    2191    2190    2191    2192    2191    2192    2193
-    2192    2193    2194    2193    2194    2195    2194    2195    2196
-    2197    2198    2199    2197    2208    2207    2198    2197    2208
-    2198    2199    2200    2199    2200    2201    2200    2201    2202
-    2201    2202    2203    2202    2203    2204    2203    2204    2205
-    2204    2205    2206    2205    2206    2207    2206    2207    2208
-    2209    2210    2211    2209    2220    2219    2210    2209    2220
-    2210    2211    2212    2211    2212    2213    2212    2213    2214
-    2213    2214    2215    2214    2215    2216    2215    2216    2217
-    2216    2217    2218    2217    2218    2219    2218    2219    2220
-    2221    2222    2223    2221    2232    2231    2222    2221    2232
-    2222    2223    2224    2223    2224    2225    2224    2225    2226
-    2225    2226    2227    2226    2227    2228    2227    2228    2229
-    2228    2229    2230    2229    2230    2231    2230    2231    2232
-    2233    2234    2235    2233    2244    2243    2234    2233    2244
-    2234    2235    2236    2235    2236    2237    2236    2237    2238
-    2237    2238    2239    2238    2239    2240    2239    2240    2241
-    2240    2241    2242    2241    2242    2243    2242    2243    2244
-    2245    2246    2247    2245    2256    2255    2246    2245    2256
-    2246    2247    2248    2247    2248    2249    2248    2249    2250
-    2249    2250    2251    2250    2251    2252    2251    2252    2253
-    2252    2253    2254    2253    2254    2255    2254    2255    2256
-    2257    2258    2259    2257    2268    2267    2258    2257    2268
-    2258    2259    2260    2259    2260    2261    2260    2261    2262
-    2261    2262    2263    2262    2263    2264    2263    2264    2265
-    2264    2265    2266    2265    2266    2267    2266    2267    2268
-    2269    2270    2271    2269    2280    2279    2270    2269    2280
-    2270    2271    2272    2271    2272    2273    2272    2273    2274
-    2273    2274    2275    2274    2275    2276    2275    2276    2277
-    2276    2277    2278    2277    2278    2279    2278    2279    2280
-    2281    2282    2283    2281    2292    2291    2282    2281    2292
-    2282    2283    2284    2283    2284    2285    2284    2285    2286
-    2285    2286    2287    2286    2287    2288    2287    2288    2289
-    2288    2289    2290    2289    2290    2291    2290    2291    2292
-    2293    2294    2295    2293    2304    2303    2294    2293    2304
-    2294    2295    2296    2295    2296    2297    2296    2297    2298
-    2297    2298    2299    2298    2299    2300    2299    2300    2301
-    2300    2301    2302    2301    2302    2303    2302    2303    2304
-    2305    2306    2307    2305    2316    2315    2306    2305    2316
-    2306    2307    2308    2307    2308    2309    2308    2309    2310
-    2309    2310    2311    2310    2311    2312    2311    2312    2313
-    2312    2313    2314    2313    2314    2315    2314    2315    2316
-    2317    2318    2319    2317    2328    2327    2318    2317    2328
-    2318    2319    2320    2319    2320    2321    2320    2321    2322
-    2321    2322    2323    2322    2323    2324    2323    2324    2325
-    2324    2325    2326    2325    2326    2327    2326    2327    2328
-    2329    2330    2331    2329    2340    2339    2330    2329    2340
-    2330    2331    2332    2331    2332    2333    2332    2333    2334
-    2333    2334    2335    2334    2335    2336    2335    2336    2337
-    2336    2337    2338    2337    2338    2339    2338    2339    2340
-    2341    2342    2343    2341    2352    2351    2342    2341    2352
-    2342    2343    2344    2343    2344    2345    2344    2345    2346
-    2345    2346    2347    2346    2347    2348    2347    2348    2349
-    2348    2349    2350    2349    2350    2351    2350    2351    2352
-    2353    2354    2355    2353    2364    2363    2354    2353    2364
-    2354    2355    2356    2355    2356    2357    2356    2357    2358
-    2357    2358    2359    2358    2359    2360    2359    2360    2361
-    2360    2361    2362    2361    2362    2363    2362    2363    2364
-    2365    2366    2367    2365    2376    2375    2366    2365    2376
-    2366    2367    2368    2367    2368    2369    2368    2369    2370
-    2369    2370    2371    2370    2371    2372    2371    2372    2373
-    2372    2373    2374    2373    2374    2375    2374    2375    2376
-    2377    2378    2379    2377    2388    2387    2378    2377    2388
-    2378    2379    2380    2379    2380    2381    2380    2381    2382
-    2381    2382    2383    2382    2383    2384    2383    2384    2385
-    2384    2385    2386    2385    2386    2387    2386    2387    2388
-    2389    2390    2391    2389    2400    2399    2390    2389    2400
-    2390    2391    2392    2391    2392    2393    2392    2393    2394
-    2393    2394    2395    2394    2395    2396    2395    2396    2397
-    2396    2397    2398    2397    2398    2399    2398    2399    2400
-    2401    2402    2403    2401    2412    2411    2402    2401    2412
-    2402    2403    2404    2403    2404    2405    2404    2405    2406
-    2405    2406    2407    2406    2407    2408    2407    2408    2409
-    2408    2409    2410    2409    2410    2411    2410    2411    2412
-    2413    2414    2415    2413    2424    2423    2414    2413    2424
-    2414    2415    2416    2415    2416    2417    2416    2417    2418
-    2417    2418    2419    2418    2419    2420    2419    2420    2421
-    2420    2421    2422    2421    2422    2423    2422    2423    2424
-    2425    2426    2427    2425    2436    2435    2426    2425    2436
-    2426    2427    2428    2427    2428    2429    2428    2429    2430
-    2429    2430    2431    2430    2431    2432    2431    2432    2433
-    2432    2433    2434    2433    2434    2435    2434    2435    2436
-    2437    2438    2439    2437    2448    2447    2438    2437    2448
-    2438    2439    2440    2439    2440    2441    2440    2441    2442
-    2441    2442    2443    2442    2443    2444    2443    2444    2445
-    2444    2445    2446    2445    2446    2447    2446    2447    2448
-    2449    2450    2451    2449    2460    2459    2450    2449    2460
-    2450    2451    2452    2451    2452    2453    2452    2453    2454
-    2453    2454    2455    2454    2455    2456    2455    2456    2457
-    2456    2457    2458    2457    2458    2459    2458    2459    2460
-    2461    2462    2463    2461    2472    2471    2462    2461    2472
-    2462    2463    2464    2463    2464    2465    2464    2465    2466
-    2465    2466    2467    2466    2467    2468    2467    2468    2469
-    2468    2469    2470    2469    2470    2471    2470    2471    2472
-    2473    2474    2475    2473    2484    2483    2474    2473    2484
-    2474    2475    2476    2475    2476    2477    2476    2477    2478
-    2477    2478    2479    2478    2479    2480    2479    2480    2481
-    2480    2481    2482    2481    2482    2483    2482    2483    2484
-    2485    2486    2487    2485    2496    2495    2486    2485    2496
-    2486    2487    2488    2487    2488    2489    2488    2489    2490
-    2489    2490    2491    2490    2491    2492    2491    2492    2493
-    2492    2493    2494    2493    2494    2495    2494    2495    2496
-
-     768 !NPHI: dihedrals
-    1729    1730    1731    1732    1738    1739    1740    1729
-    1730    1729    1740    1739    1730    1731    1732    1733
-    1740    1729    1730    1731    1731    1732    1733    1734
-    1732    1733    1734    1735    1733    1734    1735    1736
-    1734    1735    1736    1737    1735    1736    1737    1738
-    1736    1737    1738    1739    1737    1738    1739    1740
-    1741    1742    1743    1744    1750    1751    1752    1741
-    1742    1741    1752    1751    1742    1743    1744    1745
-    1752    1741    1742    1743    1743    1744    1745    1746
-    1744    1745    1746    1747    1745    1746    1747    1748
-    1746    1747    1748    1749    1747    1748    1749    1750
-    1748    1749    1750    1751    1749    1750    1751    1752
-    1753    1754    1755    1756    1762    1763    1764    1753
-    1754    1753    1764    1763    1754    1755    1756    1757
-    1764    1753    1754    1755    1755    1756    1757    1758
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diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/images/watMW.jpg b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/images/watMW.jpg
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diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/moltemplate_files/README.sh b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/moltemplate_files/README.sh
deleted file mode 100755
index 97b9f577d9..0000000000
--- a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/moltemplate_files/README.sh
+++ /dev/null
@@ -1,11 +0,0 @@
-# Use this command to generate the LAMMPS input files:
-
-moltemplate.sh -a "@atom:/WatMW/mW 1" system.lt
-
-# The -a argument insures that the "mW" atom type is assigned to "1".
-# (This is necessary for the pair_coeff command to work.
-#  See system.lt for details.)
-
-# Note: To get rid of the annoying "atom_style unspecified warnings, 
-# use the "-atomstyle" command line argument, as in:
-# moltemplate.sh -atomstyle full  -a "@atom:/WatMW/mW 1" system.lt
diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/moltemplate_files/cyclododecane.lt b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/moltemplate_files/cyclododecane.lt
deleted file mode 100644
index ceaa1c69d8..0000000000
--- a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/moltemplate_files/cyclododecane.lt
+++ /dev/null
@@ -1,55 +0,0 @@
-import "trappe1998.lt"
-
-# The "trappe1998.lt" file is usually located in $MOLTEMPLATE_PATH (and is 
-# distributed with moltemplate. See the "Installation" section in the manual.)
-# It contains definitions of the atoms "CH2", "CH3", and "CH4", as well
-# as "saturated" bonds, and the parameters for (bonded/nonbonded)
-# interactions between these atoms (all enclosed within the "TraPPE" namespace).
-
-
-Cyclododecane {
-
-  write('Data Atoms') {
-    $atom:C1 $mol:. @atom:TraPPE/CH2  0.0  0.00000 2.94118 0.0
-    $atom:C2 $mol:. @atom:TraPPE/CH2  0.0  0.00000 2.54714 1.47059
-    $atom:C3 $mol:. @atom:TraPPE/CH2  0.0  0.00000 1.47059 2.54714
-    $atom:C4 $mol:. @atom:TraPPE/CH2  0.0  0.00000 0.0 2.94118
-    $atom:C5 $mol:. @atom:TraPPE/CH2  0.0  0.00000 -1.47059 2.54714
-    $atom:C6 $mol:. @atom:TraPPE/CH2  0.0  0.00000 -2.54714 1.47059
-    $atom:C7 $mol:. @atom:TraPPE/CH2  0.0  0.00000 -2.94118 0.0
-    $atom:C8 $mol:. @atom:TraPPE/CH2  0.0  0.00000 -2.54714 -1.47059
-    $atom:C9 $mol:. @atom:TraPPE/CH2  0.0  0.00000 -1.47059 -2.54714
-    $atom:C10 $mol:. @atom:TraPPE/CH2  0.0  0.00000 -0.0 -2.94118
-    $atom:C11 $mol:. @atom:TraPPE/CH2  0.0  0.00000 1.47059 -2.54714
-    $atom:C12 $mol:. @atom:TraPPE/CH2  0.0  0.00000 2.54714 -1.47059
-  }
-
-  #  The "." in "$mol:." refers to the current object's molecule ID,
-  #  and "@atom:TraPPE/CH2" refers to the "CH2" atom-type defined in TraPPE
-
-  write('Data Bonds') {
-    $bond:bond1 @bond:TraPPE/saturated $atom:C1 $atom:C2
-    $bond:bond2 @bond:TraPPE/saturated $atom:C2 $atom:C3
-    $bond:bond3 @bond:TraPPE/saturated $atom:C3 $atom:C4
-    $bond:bond4 @bond:TraPPE/saturated $atom:C4 $atom:C5
-    $bond:bond5 @bond:TraPPE/saturated $atom:C5 $atom:C6
-    $bond:bond6 @bond:TraPPE/saturated $atom:C6 $atom:C7
-    $bond:bond7 @bond:TraPPE/saturated $atom:C7 $atom:C8
-    $bond:bond8 @bond:TraPPE/saturated $atom:C8 $atom:C9
-    $bond:bond9 @bond:TraPPE/saturated $atom:C9 $atom:C10
-    $bond:bond10 @bond:TraPPE/saturated $atom:C10 $atom:C11
-    $bond:bond11 @bond:TraPPE/saturated $atom:C11 $atom:C12
-    $bond:bond12 @bond:TraPPE/saturated $atom:C12 $atom:C1
-  }
-
-} # Cyclododecane
-
-
-# coordinates in the "Data Atoms" section generated by this python code:
-# from math import *
-# bond_length=1.54
-# N=12
-# R=(N*bond_length)/(2*pi)
-# for i in range(0,N):
-#     print('$atom:C'+str(i+1)+' $mol:... @atom:TraPPE/CH2  0.0  0.00000 '+
-#           str(round(R*cos(i*2*pi/N),5))+' '+str(round(R*sin(i*2*pi/N),5)))
diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/moltemplate_files/system.lt
deleted file mode 100644
index 4a7063491b..0000000000
--- a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/moltemplate_files/system.lt
+++ /dev/null
@@ -1,62 +0,0 @@
-# This is a relatively complex example containing two different types of
-# molecules, and a hybrid of Lennard-Jones and 3-body SW "pair" styles.
-
-import "watmw.lt"
-import "cyclododecane.lt"
-
-write_once("Data Boundary") {
-  0.000000   48.000 xlo xhi
-  0.000000   48.000 ylo yhi
-  0.000000   48.000 zlo zhi
-}
-
-wat = new WatMW [12].move(0, 0, 4.0)
-                [12].move(0, 4.0, 0) 
-                [12].move(4.0, 0, 0)
-
-cyclododecane = new Cyclododecane [4].move(0, 0, 12.0)
-                                  [4].move(0, 12.0, 0)
-                                  [4].move(12.0, 0, 0)
-
-# (Move them by (6.0,6.0,6.0) to avoid overlap with the water.)
-cyclododecane[*][*][*].move(6.0,6.0,6.0)
-
-write_once("In Init") {
-  # -- Tell LAMMPS we want to use two different pair styles 
-  # -- (This overrides earlier settings.)
-  pair_style   hybrid  sw  lj/charmm/coul/charmm 9.0 11.0 9.0 11.0
-}
-
-
-write_once("In Settings") {
-  # -- Now indicate which atom type(s) are simulated using the "sw" pair style 
-  # -- In this case only one of the atom types is used (the mW water "atom").
-
-  pair_coeff    * * sw system.in.sw mW NULL NULL NULL
-
-  # -- Unfortunately LAMMPS itself does not understand molemlate syntax, so
-  # -- the atoms are identified by order in the list, not by name.  (The "mW" 
-  # -- refers to to an identifier in the system.in.sw file, not watmw.lt.)
-  # -- This command says that the first atom type corresponds to the "mW"
-  # -- atom in system.in.sw, and to ignore the remaining three atom types
-  # -- (correspond to the CH2, CH3, CH4 atom types defined in trappe1998.lt.
-  # --  We don't want to use the "sw" force field for interactions involving 
-  # --  these atom types, so we put "NULL" there.)
-  # -- Note: For this to work, you should probably run moltemplate this way:
-  # --     moltemplate.sh -a "@atom:WatMW/mW 1" system.lt
-  # -- This assigns the atom type named @atom:WatMW/mW to 1  (the first atom)
-}
-
-
-
-# -- Somewhere we must eventually define interactions 
-# -- between atoms from different molecule types
-
-write_once("In Settings") {
-  pair_coeff @atom:WatMW/mW @atom:TraPPE/CH2 lj/charmm/coul/charmm 0.11914784667210733 3.558
-  pair_coeff @atom:WatMW/mW @atom:TraPPE/CH3 lj/charmm/coul/charmm 0.17390830404497651 3.458
-  pair_coeff @atom:WatMW/mW @atom:TraPPE/CH4 lj/charmm/coul/charmm 0.21371654257637612 3.448
-}
-
-
-
diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/moltemplate_files/trappe1998.lt b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/moltemplate_files/trappe1998.lt
deleted file mode 100644
index 9bcc80cb1c..0000000000
--- a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/moltemplate_files/trappe1998.lt
+++ /dev/null
@@ -1,50 +0,0 @@
-# This file stores complete LAMMPS data for the TraPPE model of saturated
-# hydrocarbon chains.  In this "united-atom" model, each methyl group is 
-# represented by a single atom.  Forces between "atoms" are taken from the 
-# TraPPE force-field. (J Phys Chem B, 1998, volume 102, pp.2569-2577)
-
-TraPPE {
-
-  write_once("In Init") {
-    # -- Default styles for "TraPPE" --
-    units           real
-    atom_style      full
-    # (Hybrid force field styles were used for portability.)
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid opls
-    improper_style  none
-    pair_style      hybrid lj/charmm/coul/charmm 9.0 11.0 9.0 11.0
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 0.0
-  }
-
-  write_once("Data Masses") {
-    @atom:CH2 14.1707
-    @atom:CH3 15.2507
-    @atom:CH4 16.3307
-  }
-
-  write_once("Data Angles By Type") {
-    @angle:backbone @atom:CH? @atom:CH? @atom:CH? @bond:saturated @bond:saturated
-  }
-
-  write_once("Data Dihedrals By Type") {
-    @dihedral:backbone @atom:CH? @atom:CH? @atom:CH? @atom:CH? @bond:saturated @bond:saturated @bond:saturated
-  }
-
-  write_once("In Settings") {
-    pair_coeff @atom:CH2 @atom:CH2 lj/charmm/coul/charmm 0.091411522 3.95
-    pair_coeff @atom:CH3 @atom:CH3 lj/charmm/coul/charmm 0.194746286 3.75
-    pair_coeff @atom:CH4 @atom:CH4 lj/charmm/coul/charmm 0.294106636 3.73
-    bond_coeff     @bond:saturated    harmonic   120.0   1.54
-    angle_coeff    @angle:backbone    harmonic   62.0022 114
-    dihedral_coeff @dihedral:backbone opls 1.411036 -0.271016 3.145034 0.0
-  }
-
-  write_once("In Settings") {
-    group TraPPE type @atom:CH2 @atom:CH3 @atom:CH4
-  }
-
-}  # class TraPPE
-
diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/moltemplate_files/version_more_comments/system.lt b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/moltemplate_files/version_more_comments/system.lt
deleted file mode 100644
index 34bdfead77..0000000000
--- a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/moltemplate_files/version_more_comments/system.lt
+++ /dev/null
@@ -1,80 +0,0 @@
-# This is a relatively complex example containing two different types of
-# molecules, and a hybrid of Lennard-Jones and 3-body SW "pair" styles.
-
-import "watmw.lt"
-import "cyclododecane.lt"
-
-write_once("Data Boundary") {
-  0.000000   48.000 xlo xhi
-  0.000000   48.000 ylo yhi
-  0.000000   48.000 zlo zhi
-}
-
-wat = new WatMW [12].move(0, 0, 4.0)
-                [12].move(0, 4.0, 0) 
-                [12].move(4.0, 0, 0)
-
-cyclododecane = new Cyclododecane [4].move(0, 0, 12.0)
-                                  [4].move(0, 12.0, 0)
-                                  [4].move(12.0, 0, 0)
-
-# (Move them by (6.0,6.0,6.0) to avoid overlap with the water.)
-cyclododecane[*][*][*].move(6.0,6.0,6.0)
-
-write_once("In Init") {
-  # -- Tell LAMMPS we want to use two different pair styles 
-  # -- (This overrides earlier settings.)
-  pair_style   hybrid  sw  lj/charmm/coul/charmm 9.0 11.0 9.0 11.0
-}
-
-
-
-write_once("In Settings") {
-  # -- Now indicate which atom type(s) are simulated using the "sw" pair style 
-  # -- In this case only one of the atom types is used (the mW water "atom").
-
-  pair_coeff    * * sw system.in.sw mW NULL NULL NULL
-
-  # -- Unfortunately LAMMPS itself does not understand molemlate syntax, so
-  # -- the atoms are identified by order in the list, not by name.  (The "mW" 
-  # -- refers to to an identifier in the system.in.sw file, not watmw.lt.)
-  # -- This command says that the first atom type corresponds to the "mW"
-  # -- atom in system.in.sw, and to ignore the remaining three atom types
-  # -- (correspond to the CH2, CH3, CH4 atom types defined in trappe1998.lt.
-  # --  We don't want to use the "sw" force field for interactions involving 
-  # --  these atom types, so we put "NULL" there.)
-  #
-  # For this to work, the first atom type (assigned to "1")
-  # must refer to the "mW" atom type (defined in watmw.lt). 
-  # (This is why we included "watmw.lt" first, to insure that the
-  #  atom counters in WatMW are assinged first, starting with 1.)
-  # Alternately we can further insure that this happens, it's
-  # a good idea to run moltemplate.sh using the "-a" argument:
-  #     moltemplate.sh -a "@atom:/WatMW/mW 1" system.lt
-  # This assigns the atom type named @atom:/WatMW/mW to 1
-}
-
-
-
-
-# -- Somewhere we must eventually define interactions 
-# -- between atoms from different molecule types
-# -- Now define interactions between DIFFERENT molecules
-#    Note: In the SPC/E model, the epsilon,sigma parameters for water is 0.1553
-#    3.166. As a crude guess, I chose the LJ parameters for the interaction 
-#    between water & the CH2,CH3,CH4 atoms using Lorentz-Berthelot mixing rules
-
-write_once("In Settings") {
-  pair_coeff @atom:WatMW/mW @atom:TraPPE/CH2 lj/charmm/coul/charmm 0.11914784667210733 3.558
-  pair_coeff @atom:WatMW/mW @atom:TraPPE/CH3 lj/charmm/coul/charmm 0.17390830404497651 3.458
-  pair_coeff @atom:WatMW/mW @atom:TraPPE/CH4 lj/charmm/coul/charmm 0.21371654257637612 3.448
-}
-
-
-
-
-
-
-
-
-
diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/moltemplate_files/watmw.lt b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/moltemplate_files/watmw.lt
deleted file mode 100644
index c7aaecebbc..0000000000
--- a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/moltemplate_files/watmw.lt
+++ /dev/null
@@ -1,54 +0,0 @@
-# This file stores LAMMPS data for the "mW" water model.
-# (Molinero, V. and Moore, E.B., J. Phys. Chem. B 2009, 113, 4008-4016)
-#
-# In this model, each water molecule is represented by a single "mW" particle.
-# These particles interact with their neighbors via 3-body Stillinger-Weber 
-# forces whose parameters are tuned to mimic directional hydrogen-bonding
-# in liquid water (as well as hexagonal ice, type II ice, and
-# low-density super-cooled liquid/amorphous water phases).
-
-WatMW {
-  write("Data Atoms") {
-    $atom:mW $mol:. @atom:mW 0.0  0.0 0.0 0.0
-  }
-
-  write_once("Data Masses") {
-    @atom:mW 18.02
-  }
-
-  write_once("system.in.sw") {
-  mW mW mW 6.189 2.3925 1.8 23.15 1.2 -0.333333333 7.049556277 0.602224558 4 0 0
-  }
-
-  write_once("In Init") {
-    # -- Default styles for "WatMW" --
-    units           real
-    pair_style      sw
-  }
-
-  write_once("In Settings") {
-    # --Now indicate which atom type(s) are simulated using the "sw" pair style 
-    # -- In this case only one of the atom types is used (the mW water "atom").
-
-    pair_coeff    * * sw system.in.sw mW NULL NULL NULL
-
-    # -- Unfortunately LAMMPS itself does not understand molemlate syntax, so
-    # -- the atoms are identified by order in the list, not by name.  (The "mW" 
-    # -- refers to to an identifier in the system.in.sw file, not watmw.lt.)
-    # -- This command says that the first atom type corresponds to the "mW"
-    # -- atom in system.in.sw, and to ignore the remaining three atom types
-    # -- (correspond to the CH2, CH3, CH4 atom types defined in trappe1998.lt.
-    # --  We don't want to use the "sw" force field for interactions involving 
-    # --  these atom types, so we put "NULL" there.)
-    # -- Note: For this to work, you should probably run moltemplate this way:
-    # --     moltemplate.sh -a "@atom:WatMW/mW 1" system.lt
-    # -- This assigns the atom type named @atom:WatMW/mW to 1  (the first atom)
-  }
-
-  # -- optional --
-
-  write_once("In Settings") {
-    group WatMW type @atom:mW  #(Atoms of this type belong to the "WatMW" group)
-  }
-
-} # WatMW
diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/run.in.npt b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/run.in.npt
deleted file mode 100644
index 544daee70d..0000000000
--- a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/run.in.npt
+++ /dev/null
@@ -1,61 +0,0 @@
-# run.in.npt
-#
-# --  Usage  --
-#
-# lmp_linux -i run.in.npt
-# (assuming lmp_linux is the name of your lammps binary)
-#
-# --  Prerequisite Input Files:  --
-#   systen.data, system.in.init, system.in.settings, system.in.sw
-#
-# You can generate these files with this command:
-#   moltemplate.sh -a "@atom:/WatMW/mW 1" system.lt
-# ---------------------------------
-
-# ----- Init Section -----
-
-
-include system.in.init
-
-
-# ----- Atom Definition Section -----
-
-
-read_data system.data
-
-
-# ----- Settings Section -----
-
-
-include system.in.settings
-
-
-# ----- Run Section -----
-
-
-
-# -- minimization protocol --
-
-# Note: The minimization step is not necessary in this example.  However
-#       in general, it's always a good idea to minimize the system beforehand.
-
-minimize 1.0e-5 1.0e-7 100000 400000
-
-
-# -- simulation protocol --
-
-
-timestep        2.0  # <- This can be increased to 5.0 or 10.0 for bulk water
-dump            1 all custom 500 traj_npt.lammpstrj id mol type x y z ix iy iz
-fix             fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
-
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo          500  # time interval for printing out "thermo" data
-
-run             200000
-
-write_data   system_after_npt.data
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.)
diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/run.in.nvt b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/run.in.nvt
deleted file mode 100644
index 66334249b3..0000000000
--- a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/run.in.nvt
+++ /dev/null
@@ -1,81 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, or run it using ./README_sh.)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# run.in.nvt
-#
-# --  Usage  --
-#
-# lmp_g++ -i run.in.nvt
-# (assuming lmp_g++ is the name of your lammps binary)
-#
-# --  Prerequisite Input Files:  --
-#   systen.data, system.in.init, system.in.settings, system.in.sw
-#   system_after_npt.data
-#
-# You can generate these files using this procedure
-#
-#   moltemplate.sh -a "@atom:/WatMW/mW 1" system.lt
-#
-#   lmp_linux -i run.in.npt
-
-# ---------------------------------
-
-
-# -- init section --
-
-
-include system.in.init
-
-
-
-# -- atom definition section --
-
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       system_after_npt.data
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-
-# -- settings section --
-
-
-include system.in.settings
-
-
-# -- run section --
-
-
-timestep        2.0
-dump            1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-dump            2 TraPPE custom 1000 traj_alkane_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-
-# The following commands are useful if you want to calculate the distribution 
-# of alkane-chain radius-of-gyration at a given temperature & pressure.
-#compute cRg TraPPE gyration
-#variable vRg equal c_cRg
-#compute cPE all pe
-#variable vPE equal c_cPE
-#fix FprintPE all print 1000 "${vPE}" file U.dat 
-#fix FprintRg all print 1000 "${vRg}" file Rg.dat 
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo          1000  # time interval for printing out "thermo" data
-#thermo_modify  flush yes
-
-restart         100000  restart_nvt
-
-run		1000000
-
-write_data  system_after_nvt.data
-
-
diff --git a/tools/moltemplate/examples/README.TXT b/tools/moltemplate/examples/README.TXT
deleted file mode 100644
index 0ecddbbbd4..0000000000
--- a/tools/moltemplate/examples/README.TXT
+++ /dev/null
@@ -1,24 +0,0 @@
-These are examples for the "moltemplate" molecule builder for LAMMPS.
-http://www.moltemplate.org
-
-Each directory contains one or more examples.
-
-Each example directory contains:
-
-   images/              This folder has pictures of the molecules in the system
-   moltemplate_files/   This folder contains LT files and other auxiliary files
-   README_setup.sh      Instructions for how to use moltemplate (executable)
-   README_visualize.txt Instructions for viewing in DATA/DUMP files in VMD
-
-     ...and one or more LAMMPS input scripts with names like
-
-   run.in.min
-   run.in.npt
-   run.in.nvt         
-                      
-You can run these scripts using
-      lmp_linux -i run.in.npt
-(The name of your lammps binary, "lmp_linux" in this example, may vary. 
- Sometimes, these scripts must be run in a certain order.  For example
- it may be necessary to run run.in.min to minimize the system before 
- you can run the other scripts.  These files have not been optimized.)
diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/WARNING.TXT b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/WARNING.TXT
deleted file mode 100644
index 9d6d0e1b35..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/WARNING.TXT
+++ /dev/null
@@ -1,54 +0,0 @@
-# -------- WARNING: --------
-
-This directory contains some examples of all-atom simulations using the GAFF
-force field, prepared using moltemplate.
-
-This software is experimental, and the force-fields and equilbration protocols
-have not been tested carefully by me.  There is no gaurantee that simulations
-prepared using moltemplate will reproduce the behavior of AmberTools/AMBER.
-
-# -------- REQUEST FOR HELP: --------
-
-If you notice a problem with these examples, please report it.
-Peer-review is the only way to improve this software (or any software).
-Other suggestions are also welcome!
-
-(Contact jewett.aij@gmail.com, 2013-12-01)
-
-
---- Charge ---
-
-Some force-fields (such as OPLSAA) can assign charge based on atom type.
-But AMBER simulations, charge is usually assigned using AmberTools which
-typically estimates partial charges using quantum chemistry.
-
-You must assign partial charges to each atom or LAMMPS will crash
-when it discovers your system has no charged particles.
-(To disable this, change the pair_style to lj/cut or something similar.)
-
-You have to assign charge manually, just as you would for an ordinary molecule.
-
-(For example, charges are explicitly assigned to each atom in these files:
- waterTIP3P+isobutane/moltemplate_files/isobutane.lt
- hexadecane/moltemplate_files/ch2group.lt
- hexadecane/moltemplate_files/ch3group.lt)
-
-(How you do this is up to you.  In these examples, I obtained
-partial charges from the OPLSAA parameter file located here:
-http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm)
-
---- Improper angles ---
-
-I am also uncertain whether the improper angle interactions generated by 
-moltemplate are equivalent to those generated by AmberTools.  (I think they are,
-but I am worried that I might have listed the atom types in the wrong order.)
-
---- Bloated lammps input scripts ---
-
-LAMMPS input scripts prepared using moltemplate contain the entire contents 
-of the GAFF force-field, even when simulating small systems with just a few
-atom types.
-
-This is harmless, but if you want to get rid of this extra information,
-follow the README instructions in the "optional_cleanup" directories.
-
diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/README.TXT b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/README.TXT
deleted file mode 100644
index 64ec594c6e..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/README.TXT
+++ /dev/null
@@ -1,44 +0,0 @@
-This example is a simple simulation of 288 hexadecane molecules in a box at
-room temperature and atmospheric pressure.  Please read the WARNING.TXT file.
-
--------- REQUIREMENTS: ---------
-This example requires building LAMMPS with the "USER-MISC" package.
-(because it uses dihedral_style fourier)
-To do this, type "make yes-user-misc" before compiling LAMMPS.
-http://lammps.sandia.gov/doc/Section_start.html#start_3
-
-More detailed instructions on how to build LAMMPS input files and 
-run a short simulation are provided in other README files:
-
-step 1) to setup the LAMMPS input files, run this file:
-README_setup.sh
-
-      (Currently there is a bug which makes this step slow.
-       I'll fix it later -Andrew 2013-10-15.)
-
-step 2) to run LAMMPS, follow the instructions in this file:
-README_run.sh
-
------------- NOTE: There are two versions of this example. ----------------
-
-Both examples use the same force-field parameters.
-
-1)
-In this version, the force-field parameters are loaded from the "gaff.lt" file
-(located in the "common" subdirectory).
-This frees the user from the drudgery of manually specifying all of these
-force-field details for every molecule.  (However, the user must be careful
-to choose @atom-type names which match AMBER GAFF conventions,
-such as the "c3" and "h1" atoms, in this example.)
-
-2)
-Alternately, there is another "hexadecane" example in the "all_atom_examples"
-directory.  In that example, force-field parameters are loaded from a file
-named "alkanes.lt" (instead of "gaff.lt").  The "alkanes.lt" file contains 
-only the excerpts from "gaff.lt" which are relevant to the hydrocarbon
-molcules used in that example.  ("gaff.lt" contains parameters for most
-small organic molecules, not just hydrocarbons.)
-In this way, by editing "alkanes.lt", the user can manually control all of the
-force-field details in the simulation.  (Without feeling as though they are 
-relying on some kind of mysterious "black box" to do it for them.)
-
diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/README_run.sh b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/README_run.sh
deleted file mode 100755
index 8b01ab92d7..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/README_run.sh
+++ /dev/null
@@ -1,39 +0,0 @@
-# --- Running LAMMPS ---
-# -------- REQUIREMENTS: ---------
-# 1) This example requires building LAMMPS with the "USER-MISC" package.
-#    (because it makes use of "gaff.lt" which uses dihedral_style fourier)
-#    To do this, type "make yes-user-misc" before compiling LAMMPS.
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# -------- PREREQUISITES: --------
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_linux" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_linux -i run.in.npt  # minimization and simulation at constant pressure
-lmp_linux -i run.in.nvt  # minimization and simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation might be ignored when beginning the simulation at constant 
-#       volume.  (This is because restart files in LAMMPS don't always work,
-#       and I was spending a lot of time trying to convince people it was a
-#       LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
-#       Read the "run.in.nvt" file to find out how to use the "read_restart"
-#       command to load the results of the pressure-equilibration simulation,
-#       before beginning a constant-volume run.
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_linux -i run.in.npt
-#mpirun -np 4 lmp_linux -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/README_setup.sh
deleted file mode 100755
index 87d19c11a2..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/README_setup.sh
+++ /dev/null
@@ -1,36 +0,0 @@
-# -------- REQUIREMENTS: ---------
-#  You must define your MOLTEMPLATE_PATH environment variable
-#  and set it to the "common" subdirectory of your moltemplate distribution.
-#  (See the "Installation" section in the moltemplate manual.)
-
-# Create LAMMPS input files this way:
-
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-  mv -f system.data system.in* ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away
-  # rm -rf output_ttree/
-
-cd ../
-
-
-
-
-
-# Optional:
-# Note: The system.data and system.in.settings files contain extra information
-# for atoms defined in GAFF which you are not using in this simulation.  This
-# is harmless, but if you to delete this information from your 
-# system.in.settings and system.in.data files, follow the instructions in
-# this script: "optional_cleanup/README_remove_irrelevant_info.sh"
-
diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/WARNING.TXT b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/WARNING.TXT
deleted file mode 100644
index def26ba765..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/WARNING.TXT
+++ /dev/null
@@ -1,16 +0,0 @@
-# -------- WARNING: --------
-
-This software is experimental, and the force-fields and equilbration protocols
-have not been tested carefully by me.  There is no gaurantee that the simulation
-will reproduce the behavior of real hexadecane molecules, 
-(or even of hexadecane molecules simulated using AMBER, which should
- be using the same force-field).
-
-# -------- REQUEST FOR HELP: --------
-
-However, if you notice a problem with this example, please report it.
-I confess I do not have a lot of experience running all-atom simulations.
-Peer-review is the only way to improve this software (or any software).
-Other suggestions are also welcome!
-
-(Contact jewett.aij@gmail.com, 2013-10-16)
diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/moltemplate_files/ch2group.lt b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/moltemplate_files/ch2group.lt
deleted file mode 100644
index 7ea5b67a60..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/moltemplate_files/ch2group.lt
+++ /dev/null
@@ -1,49 +0,0 @@
-
-import "gaff.lt"    # <-- defines the "GAFF" force field
-
-
-# The "gaff.lt" file is usually located in $MOLTEMPLATE_PATH (and is 
-# distributed with moltemplate. See the "Installation" section in the manual.)
-# It contains definitions of the atoms "c3", "h1", as well as the force-field
-# parameters for bonded and non-bonded interactions between them 
-# (and many other atoms).
-
-# Atom charges were taken from the OPLSAA force field file:
-# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-
-
-CH2 inherits GAFF {
-
-  # atom-id  mol-id atom-type  charge    x        y                z
-
-  write("Data Atoms") {
-    $atom:C  $mol:... @atom:c3 -0.120  0.000  0.000             0.000
-    $atom:H1 $mol:... @atom:h1  0.060  0.000  0.63104384422426  0.892430762954
-    $atom:H2 $mol:... @atom:h1  0.060  0.000  0.63104384422426 -0.892430762954
-  }
-
-  #  Note: The "..." in "$mol:..." tells moltemplate that this molecule may
-  #        be a part of a larger molecule, and (if so) to use the larger
-  #        parent object's molecule id number as it's own.
-  #        The CH2 group is part of the Hexadecane molecule.
-
-  # Now specify which pairs of atoms are bonded:
-  write('Data Bond List') {
-    $bond:CH1 $atom:C $atom:H1
-    $bond:CH2 $atom:C $atom:H2
-  }
-
-} # CH2
-
-
-
-
-######### (scratchwork calculations for the atomic coordinates) #########
-# Lcc = 1.5350 # length of the C-C bond (Sp3)
-# Lch = 1.0930 # length of the C-H bond
-# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
-# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
-# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
-#                             # 0.5*DeltaYc = 0.4431163316030377
-# DeltaZh = Lch*sin(theta/2)  # = 0.8924307629540046
-# DeltaYh = Lch*cos(theta/2)  # = 0.6310438442242609
diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/moltemplate_files/ch3group.lt
deleted file mode 100644
index 0ad7fa3ef3..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/moltemplate_files/ch3group.lt
+++ /dev/null
@@ -1,55 +0,0 @@
-import "gaff.lt"    # <-- defines the "GAFF" force field
-
-
-# The "gaff.lt" file is usually located in $MOLTEMPLATE_PATH (and is 
-# distributed with moltemplate. See the "Installation" section in the manual.)
-# It contains definitions of the atoms "c3", "h1", as well as the force-field
-# parameters for bonded and non-bonded interactions between them 
-# (and many other atoms).
-#
-# Moltemplate is only a simple text manipulation tool.  It cannot
-# calculate atomic charge using quantom chemistry methods.
-# Atom charges for this example were taken from the OPLSAA force field file:
-# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-# However, normally simulations in AMBER are assigned charges using the
-# "HF/6-31G* RESP2" or "AM1-BCC3" methods using AmberTools.
-
-
-CH3 inherits GAFF {
-
-  # atom-id  mol-id atom-type  charge     x             y                z
-
-  write("Data Atoms") {
-    $atom:C  $mol:... @atom:c3 -0.180   0.000000     0.000000            0.000000
-    $atom:H1 $mol:... @atom:h1  0.060   0.000000   0.6310438442242609 0.8924307629540046
-    $atom:H2 $mol:... @atom:h1  0.060   0.000000   0.6310438442242609 -0.8924307629540046
-    $atom:H3 $mol:... @atom:h1  0.060  -0.8924307629540046 -0.6310438442242609 0.000000
-  }
-
-  #  Note: The "..." in "$mol:..." tells moltemplate that this molecule may
-  #        be a part of a larger molecule, and (if so) to use the larger
-  #        parent object's molecule id number as it's own.
-  #        The CH3 group is part of the Hexadecane molecule.
-
-  # Now specify which pairs of atoms are bonded:
-  write('Data Bond List') {
-    $bond:CH1 $atom:C $atom:H1
-    $bond:CH2 $atom:C $atom:H2
-    $bond:CH3 $atom:C $atom:H3
-  }
-
-} # CH3
-
-
-
-
-######### (scratchwork calculations for the atomic coordinates) #########
-# Lcc = 1.5350 # length of the C-C bond (Sp3)
-# Lch = 1.0930 # length of the C-H bond
-# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
-# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
-# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
-#                             # 0.5*DeltaYc = 0.4431163316030377
-# DeltaZh = Lch*sin(theta/2)  # = 0.8924307629540046
-# DeltaYh = Lch*cos(theta/2)  # = 0.6310438442242609
-
diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/moltemplate_files/hexadecane.lt b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/moltemplate_files/hexadecane.lt
deleted file mode 100644
index 184bc7b1d4..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/moltemplate_files/hexadecane.lt
+++ /dev/null
@@ -1,93 +0,0 @@
-# This example looks complicated because I split the
-# hexadecane molecule into individual CH2 and CH3 monomers.
-#
-# I defined it this way so that you can easily modify 
-# it to change the length of the alkane chain.
-
-
-import "gaff.lt"      # load the "GAFF" force-field information
-import "ch2group.lt"  # load the definition of the "CH2" object
-import "ch3group.lt"  # load the definition of the "CH3" object
-
-
-
-Hexadecane inherits GAFF {
-
-
-  # Create an array of 16 "CH2" objects distributed along the X axis
-
-  monomers = new CH2.move(0,0.4431163,0) [16].rot(180,1,0,0).move(1.2533223,0,0)
-
-  #   Each CH2 monomer is initial moved in the +Y direction by 0.43116
-  #   angstroms. Then it is rotated 180 degrees with respect to the
-  #   previous monomer, and moved 1.2533223 Angstroms down the X axis.
-
-  # ---- Now, modify the ends: ---
-  # Delete the CH2 groups at the beginning and end, and replace them with CH3.
-  # (Note: Alternately, instead of deleting the CH2 groups at each end, you
-  #  could modify them by adding an extra hydrogen atom to those carbons.)
-
-  delete monomers[0]
-  delete monomers[15]
-  endcap1 = new CH3
-  endcap2 = new CH3
-
-  # Move the CH3 groups to the correct location at either end of the chain:
-
-  endcap1.move(0,0.4431163,0)
-  endcap2.move(0,0.4431163,0).rot(180,0,0,1).move(18.7998345,0,0)
-
-  # Note: 18.7998345 = (16-1) * 1.2533223
-
-
-  # Now add a list of bonds connecting the carbon atoms together:
-
-  write('Data Bond List') {
-    $bond:b1  $atom:endcap1/C $atom:monomers[1]/C
-    $bond:b2  $atom:monomers[1]/C  $atom:monomers[2]/C
-    $bond:b3  $atom:monomers[2]/C  $atom:monomers[3]/C
-    $bond:b4  $atom:monomers[3]/C  $atom:monomers[4]/C
-    $bond:b5  $atom:monomers[4]/C  $atom:monomers[5]/C
-    $bond:b6  $atom:monomers[5]/C  $atom:monomers[6]/C
-    $bond:b7  $atom:monomers[6]/C  $atom:monomers[7]/C
-    $bond:b8  $atom:monomers[7]/C   $atom:monomers[8]/C
-    $bond:b9   $atom:monomers[8]/C  $atom:monomers[9]/C
-    $bond:b10  $atom:monomers[9]/C  $atom:monomers[10]/C
-    $bond:b11  $atom:monomers[10]/C  $atom:monomers[11]/C
-    $bond:b12  $atom:monomers[11]/C  $atom:monomers[12]/C
-    $bond:b13  $atom:monomers[12]/C  $atom:monomers[13]/C
-    $bond:b14  $atom:monomers[13]/C  $atom:monomers[14]/C
-    $bond:b15  $atom:monomers[14]/C  $atom:endcap2/C
-  }
-
-                       # OPTIONAL:
-  create_var { $mol }  # Create a molecule ID number.  This number will
-                       # be shared by all of the atoms in this polymer.
-                       # In ch2group.lt, "$mol:..." refers to this number.
-
-} # Hexadecane
-
-
-
-
-
-
-
-
-
-
-######### (scratchwork calculations for the atomic coordinates) #########
-#
-#   1.2533223 = DeltaXc   = how far each CH2 group is shifted along 
-#                           the X axis (in Angstoms).
-#   0.4431163 = DeltaYc/2 = lateral displacement of carbons away
-#                           from the central axis.  (See below.)
-#
-# Lcc = 1.5350 # length of the C-C bond (Sp3)
-# Lch = 1.0930 # length of the C-H bond
-# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
-# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
-# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
-#                             # 0.5*DeltaYc = 0.4431163316030377
-# DeltaZh = Lch*sin(theta/2)  # = 0.8924307629540046
-# DeltaYh = Lch*cos(theta/2)  # = 0.6310438442242609
diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/moltemplate_files/system.lt
deleted file mode 100644
index 4e0cfaec69..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/moltemplate_files/system.lt
+++ /dev/null
@@ -1,18 +0,0 @@
-import "hexadecane.lt"  # <- defines the "Hexadecane" molecule type.
-
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  62.4  xlo xhi
-   0.0  62.4  ylo yhi
-   0.0  62.4  zlo zhi
-}
-
-molecules = new Hexadecane [12].move(0, 0, 5.2)
-                           [12].move(0, 5.2, 0)
-                           [2].move(31.2, 0, 0)
-
-
-# NOTE: The spacing between molecules is large.  There should be extra room to
-# move during the initial stages of equilibration.  However, you will have to
-# run the simulation at NPT conditions later to compress the system to a 
-# more realistic density.
diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/optional_cleanup/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/optional_cleanup/README_remove_irrelevant_info.sh
deleted file mode 100755
index d4494c4507..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/optional_cleanup/README_remove_irrelevant_info.sh
+++ /dev/null
@@ -1,52 +0,0 @@
-  # MOST USERS CAN IGNORE THIS FILE
-  #
-  # Unfortunately, as of 2014-4-19, the system.data and system.in.settings file
-  # which are created by moltemplate.sh contain a lot of irrelevant information,
-  # such as definition of parameters for atom types not present in the current
-  # system.  This extra information takes up about 1 MB.
-  #
-  # This appears to be harmless.
-  # (Loading this extra information does not seem to slow down LAMMPS.)
-  #
-  # --------- OPTIONAL STEPS FOR STRIPPING OUT JUNK ---------
-  #
-  # However if you want to eliminate this junk from these files
-  # For now, we can strip this out using ltemplify.py to build a new .lt file.
-  #
-  # I suggest you do this in a temporary_directory
-
-  mkdir new_lt_file
-  cd new_lt_file/
-
-  # now run ltemplify.py
-
-  ltemplify.py ../system.in.init ../system.in.settings ../system.data > system.lt
-  rm -rf ../system.data ../system.in*  # these old lammps files no longer needed
-
-  # This creates a new .LT file named "system.lt" in the local directory.
-
-  # The ltemplify.py script also does not copy the boundary dimensions.
-  # We must do this manually.
-  # If you did NOT throw away the "Data Boundary" file usually located in
-  # "moltemplate_files/output_ttree/Data Boundary"
-  # then you can copy that information from this file into system.lt
-
-  echo "write_once(\"Data Boundary\") {" >> system.lt
-  cat "../moltemplate_files/output_ttree/Data Boundary" >> system.lt
-  echo "}" >> system.lt
-  echo "" >> system.lt
-  # Now, run moltemplate on this new .LT file.
-  moltemplate.sh system.lt
-  # This will create: "system.data" "system.in.init" "system.in.settings."
-
-  # That's it.  The new "system.data" and system.in.* files should
-  # be ready to run in LAMMPS.
-
-  # Now copy the system.data and system.in.* files to the place where
-  # you plan to run moltemplate
-  mv -f system.data system.in.* ../
-  cd ../
-
-  # Now delete all of the temporary files we generated
-  rm -rf new_lt_file/
-
diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/run.in.npt b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/run.in.npt
deleted file mode 100644
index 9793764643..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/run.in.npt
+++ /dev/null
@@ -1,85 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, or run it using ./README_sh.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       system.data
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-# To avvoid explosions, I have a 4-step equilibraion process (expand, minimize, 
-# reorient, compress).  The system (as defined in the "system.data" file) 
-# is already expanded.  That means there are 3 steps left:
-
-dump            dumpeq1 all custom 50 traj_eq1_min.lammpstrj id mol type x y z ix iy iz
-thermo          50
-
-# -- Equilibration: part 1: initial minimization --
-
-# Note: In general, it's always a good idea to minimize the system at first.
-
-minimize 1.0e-5 1.0e-7 100000 400000
-undump          dumpeq1
-
-write_data   system_after_eq1_min.data
-
-# -- Equilibration part 2: reorienting the molecules (NVT) --
-
-timestep        1.0
-dump dumpeq2 all custom 200 traj_eq2_reorient.lammpstrj id mol type x y z ix iy iz
-
-# Run the system at high temperature (at constant volume) to reorient the
-# the molecules (which would otherwise be pointing in the same direction).
-
-# To speed it up, I randomize the atomic positions for a few thousand steps 
-# using fix langevin (and fix nve).  Then I switch to fix nvt (Nose-Hoover).
-# (If I start with fix nvt (Nose-Hoover), it seems to get "stuck" for a while.)
-
-
-fix fxlan all langevin  900.0 900.0  120 48279
-fix fxnve all nve
-
-run             2000
-
-unfix fxlan
-unfix fxnve
-# Now continue the simulation at high temperature using fix nvt (Nose-Hoover).
-fix fxnvt all nvt temp 900.0 900.0 100.0
-
-run             5000
-undump dumpeq2
-
-
-write_data   system_after_eq2_reorient.data
-
-unfix fxnvt
-
-# -- equilibration part 3: Equilibrating the density (NPT) --
-
-# Originally, the simulation box (in "system.data" and "system.lt") was 
-# unrealistically large.  The spacing between the molecules was large also.
-# I did this to enable the molecules to move freely and reorient themselves.
-# After doing that, we should run the simulation under NPT conditions to 
-# allow the simulation box to contract to it's natural size.  We do that here:
-# We begin the simulation at 100 barr (a relatively low pressure), and
-# slowly decrease it to 1 barr, maintianing the temperature at 300K.
-
-dump dumpeq3 all custom 200 traj_eq3_npt.lammpstrj id mol type x y z ix iy iz
-fix fxnpt all npt temp 300.0 300.0 100.0 iso 100.0 1.0 1000.0 drag 2.0
-
-timestep        1.0
-run             60000
-
-write_data   system_after_eq3_npt.data
-
diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/run.in.nvt
deleted file mode 100644
index f8b2d31d09..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/run.in.nvt
+++ /dev/null
@@ -1,42 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, or run it using ./README_sh.)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       system_after_eq3_npt.data
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 350.0 350.0 500.0 tchain 1
-thermo          100
-#thermo_modify  flush yes
-
-run		50000
-
-write_data   system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/README.TXT b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/README.TXT
deleted file mode 100644
index 2e8cef3078..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/README.TXT
+++ /dev/null
@@ -1,51 +0,0 @@
-This is an example of how to use "canned" force-fields in like GAFF in LAMMPS.
-In this example, we specify only the atom names, bond connectivity,
-(and coordinates and charge), and use moltemplate to
-load the GAFF parameters from an external file (gaff.lt)
-(...instead of specifying them explicitly in the molecule definition).
-
-The simulation consists of a mixture of isobutane and water.
-Over time (less than 1 ns), the two molecules phase-separate.
-
-The GAFF parameters are applied only to the isobutane molecule.
-(The water molecule paramters are defined explicitly in common/tip3p_2004.lt)
-For this to work, make sure you have defined the MOLTEMPLATE_PATH
-environment variable and set it to "common".  See manual for more details.)
-
-WARNING: THIS IS A PRELIMINARY EXAMPLE WHICH USES AMBER'S GAFF FORCE FIELD.
-         AS OF 2014-4-19, these features have not been tested.
-         THE ABILITY TO DETECT AND ASSIGN GAFF FORCE FIELD PARAMETERS
-         MOLECULES ACCORDING TO ATOM TYPE IS AN EXPERIMENTAL FEATURE
-         AND CURRENTLY PROBABLY HAS BUGS (IN THE DIHEDRALS AND IMPROPERS).
-         PLEASE REPORT BUGS AND/OR SEND CORRECTIONS.  -A 2014-4-19
-
------------------ CHARGE ----------------------
-
-NOTE: The GAFF force-field DOES NOT ASSIGN ATOM CHARGE.
-      In this example, atom charges were taken from the OPLSAA force field file:
-      http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-      This is not the charge in AMBER simunlations is typically assigned.
-      (As of 2014, it is assigned using the "HF/6-31G* RESP2" or "AM1-BCC3"
-       methods using AmberTools (which are not available in moltemplate).
-       http://ambermd.org/doc6/html/AMBER-sh-19.4.html
-       http://ambermd.org/tutorials/basic/tutorial4b/)
-
-
--------- REQUIREMENTS: ---------
-
-1) This example requires building LAMMPS with the "USER-MISC" package.
-    (because it makes use of "gaff.lt" which uses dihedral_style fourier)
-    To do this, type "make yes-user-misc" before compiling LAMMPS.
-   http://lammps.sandia.gov/doc/Section_start.html#start_3
- 2) You must define your MOLTEMPLATE_PATH environment variable
-    and set it to the "common" subdirectory of your moltemplate distribution.
-    (See the "Installation" section in the moltemplate manual.)
-
-More detailed instructions on how to build LAMMPS input files and 
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step 2)
-README_run.sh
diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/README_run.sh b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/README_run.sh
deleted file mode 100755
index 8b01ab92d7..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/README_run.sh
+++ /dev/null
@@ -1,39 +0,0 @@
-# --- Running LAMMPS ---
-# -------- REQUIREMENTS: ---------
-# 1) This example requires building LAMMPS with the "USER-MISC" package.
-#    (because it makes use of "gaff.lt" which uses dihedral_style fourier)
-#    To do this, type "make yes-user-misc" before compiling LAMMPS.
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# -------- PREREQUISITES: --------
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_linux" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_linux -i run.in.npt  # minimization and simulation at constant pressure
-lmp_linux -i run.in.nvt  # minimization and simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation might be ignored when beginning the simulation at constant 
-#       volume.  (This is because restart files in LAMMPS don't always work,
-#       and I was spending a lot of time trying to convince people it was a
-#       LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
-#       Read the "run.in.nvt" file to find out how to use the "read_restart"
-#       command to load the results of the pressure-equilibration simulation,
-#       before beginning a constant-volume run.
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_linux -i run.in.npt
-#mpirun -np 4 lmp_linux -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/README_setup.sh
deleted file mode 100755
index ef5e35b672..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/README_setup.sh
+++ /dev/null
@@ -1,35 +0,0 @@
-# -------- REQUIREMENTS: ---------
-#  You must define your MOLTEMPLATE_PATH environment variable
-#  and set it to the "common" subdirectory of your moltemplate distribution.
-#  (See the "Installation" section in the moltemplate manual.)
-
-# Create LAMMPS input files this way:
-
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-  mv -f system.data system.in* ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  #rm -rf output_ttree/
-
-cd ../
-
-
-
-
-
-# Optional:
-# Note: The system.data and system.in.settings files contain extra information
-# for atoms defined in GAFF which you are not using in this simulation.  This
-# is harmless, but if you to delete this information from your 
-# system.in.settings and system.in.data files, follow the instructions in
-# this script: "optional_cleanup/README_remove_irrelevant_info.sh"
diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/images/isobutane.jpg b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/images/isobutane.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/moltemplate_files/isobutane.lt b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/moltemplate_files/isobutane.lt
deleted file mode 100644
index bdc79c22a9..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/moltemplate_files/isobutane.lt
+++ /dev/null
@@ -1,56 +0,0 @@
-import "gaff.lt"
-
-# The "gaff.lt" file is usually located in $MOLTEMPLATE_PATH (and is 
-# distributed with moltemplate. See the "Installation" section in the manual.)
-# It contains definitions of the atoms "c3", "h1", as well as the bonded
-# and non-bonded interactions between them (and many other atoms).
-#
-# Moltemplate is only a simple text manipulation tool.  It cannot
-# calculate atomic charge using quantom chemistry methods.
-# Atom charges for this example were taken from the OPLSAA force field file:
-# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-# However, normally simulations in AMBER are assigned charges using the
-# "HF/6-31G* RESP2" or "AM1-BCC3" methods using AmberTools.
-
-
-Isobutane inherits GAFF {
-
-  # atomID   molID  atomTyle   charge     X       Y        Z
-  write('Data Atoms') {
-    $atom:C0 $mol:. @atom:c3   -0.0600  -0.001  -0.001  -0.439
-    $atom:C1 $mol:. @atom:c3   -0.1800  -1.257  -0.726   0.078
-    $atom:C2 $mol:. @atom:c3   -0.1800   1.258  -0.726   0.072
-    $atom:C3 $mol:. @atom:c3   -0.1800  -0.001   1.453   0.069
-    $atom:H0 $mol:. @atom:h1    0.0600  -0.003  -0.004  -1.439
-    $atom:H11 $mol:. @atom:h1   0.0600  -2.075  -0.255  -0.254
-    $atom:H12 $mol:. @atom:h1   0.0600  -1.256  -0.724   1.078
-    $atom:H13 $mol:. @atom:h1   0.0600  -1.259  -1.669  -0.253
-    $atom:H21 $mol:. @atom:h1   0.0600   2.074  -0.255  -0.264
-    $atom:H22 $mol:. @atom:h1   0.0600   1.258  -1.669  -0.259
-    $atom:H23 $mol:. @atom:h1   0.0600   1.261  -0.724   1.072
-    $atom:H31 $mol:. @atom:h1   0.0600  -0.817   1.923  -0.263
-    $atom:H32 $mol:. @atom:h1   0.0600   0.816   1.923  -0.268
-    $atom:H33 $mol:. @atom:h1   0.0600   0.003   1.456   1.070
-  }
-
-  #  The "." in "$mol:." refers to this molecule object's molecule ID
-  #  (It means we do not expect this molecule to be a group or a subunit
-  #   of a larger molecule.  Otherwise we would use "$mol:..." instead.)
-
-  write('Data Bond List') {
-    $bond:C01 $atom:C0 $atom:C1
-    $bond:C02 $atom:C0 $atom:C2
-    $bond:C03 $atom:C0 $atom:C3
-    $bond:C0H $atom:C0 $atom:H0
-    $bond:C1H1 $atom:C1 $atom:H11
-    $bond:C1H2 $atom:C1 $atom:H12
-    $bond:C1H3 $atom:C1 $atom:H13
-    $bond:C2H1 $atom:C2 $atom:H21
-    $bond:C2H2 $atom:C2 $atom:H22
-    $bond:C2H3 $atom:C2 $atom:H23
-    $bond:C3H1 $atom:C3 $atom:H31
-    $bond:C3H2 $atom:C3 $atom:H32
-    $bond:C3H3 $atom:C3 $atom:H33
-  }
-
-} # Isobutane
diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/moltemplate_files/system.lt
deleted file mode 100644
index 50c5392507..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/moltemplate_files/system.lt
+++ /dev/null
@@ -1,32 +0,0 @@
-import "tip3p_2004.lt"
-                  # <- This defines the TIP3P water molecule.  This file is
-                  #    located in the "common" directory. You can either copy it
-                  #    here, or (preferably), you can define a MOLTEMPLATE_PATH
-		  #    environment variable and point it to "common".
-                  #    (as explained in the installation section of the manual).
-
-import "isobutane.lt"  # <- defines the "Isobutane" molecule type.
-
-
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  41.50  xlo xhi
-   0.0  41.50  ylo yhi
-   0.0  41.50  zlo zhi
-}
-
-
-# The next command generates a (rather dense) cubic lattice with
-# spacing 3.45 Angstroms. (The pressure must be equilibrated later.)
-
-wat  = new TIP3P_2004 [12].move(0.00, 0.00, 3.45) 
-                      [12].move(0.00, 3.45, 0.00) 
-                      [12].move(3.45, 0.00, 0.00)
-
-isobutane = new Isobutane [4].move(0, 0, 10.35)
-                          [4].move(0, 10.35, 0)
-                          [4].move(10.35, 0, 0)
-
-# move the isobutane molecules slightly to reduce overlap with the water
-isobutane[*][*][*].move(1.725, 1.725, 1.725)
-
diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/optional_cleanup/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/optional_cleanup/README_remove_irrelevant_info.sh
deleted file mode 100755
index 829c20a93f..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/optional_cleanup/README_remove_irrelevant_info.sh
+++ /dev/null
@@ -1,69 +0,0 @@
-  # MOST USERS CAN IGNORE THIS FILE
-  #
-  # Unfortunately, as of 2014-4-19, the system.data and system.in.settings file
-  # which are created by moltemplate.sh contain a lot of irrelevant information,
-  # such as definition of parameters for atom types not present in the current
-  # system.  This extra information takes up about 1 MB.
-  #
-  # This appears to be harmless.
-  # (Loading this extra information does not seem to slow down LAMMPS.)
-  #
-  # --------- OPTIONAL STEPS FOR STRIPPING OUT JUNK ---------
-  #
-  # However if you want to eliminate this junk from these files
-  # For now, we can strip this out using ltemplify.py to build a new .lt file.
-  #
-  # I suggest you do this in a temporary_directory
-
-  mkdir new_lt_file
-  cd new_lt_file/
-
-  # now run ltemplify.py
-
-  ltemplify.py ../system.in.init ../system.in.settings ../system.data > system.lt
-  rm -rf ../system.data ../system.in*  # these old lammps files no longer needed
-
-  # This creates a new .LT file named "system.lt" in the local directory.
-  # Unfortunately, it may be missing some information because ltemplify.py
-  # does not understand all the commands present in a LAMMPS input script.
-  # If you define groups or use constraints, you must define them again. In this
-  # case, we must add the SHAKE constraint for the "TIP3P_2004" water molecule.
-  # So we have to remember the original name of the bond types and angle types.
-  # (For this example, SHAKE is applied to the water molecule, which is defined
-  #  in "tip3p_2004.lt" file in the "common/" directory.  Check this file.)
-
-  ATOMTYPENUM_ow=`awk '{if ($1 == "@/atom:TIP3P_2004/ow") print $2}' < ../moltemplate_files/output_ttree/ttree_assignments.txt`
-  ATOMTYPENUM_hw=`awk '{if ($1 == "@/atom:TIP3P_2004/hw") print $2}' < ../moltemplate_files/output_ttree/ttree_assignments.txt`
-  BONDTYPENUM=`awk '{if ($1 == "@/bond:TIP3P_2004/OH") print $2}' < ../moltemplate_files/output_ttree/ttree_assignments.txt`
-  ANGLETYPENUM=`awk '{if ($1 == "@/angle:TIP3P_2004/HOH") print $2}' < ../moltemplate_files/output_ttree/ttree_assignments.txt`
-  echo "" >> system.lt
-  echo "write_once(\"In Settings\") {" >> system.lt
-  echo "  group tip3p type  @atom:type$ATOMTYPENUM_ow  @atom:type$ATOMTYPENUM_hw" >> system.lt
-  echo "  fix fShakeTIP3P tip3p shake 0.0001 10 100 b @bond:type$BONDTYPENUM a @angle:type$ANGLETYPENUM" >> system.lt
-  echo "}" >> system.lt
-  echo "" >> system.lt
-
-  # The ltemplify.py script also does not copy the boundary dimensions.
-  # We must do this manually.
-  # If you did NOT throw away the "Data Boundary" file usually located in
-  # "moltemplate_files/output_ttree/Data Boundary"
-  # then you can copy that information from this file into system.lt
-  echo "write_once(\"Data Boundary\") {" >> system.lt
-  cat "../moltemplate_files/output_ttree/Data Boundary" >> system.lt
-  echo "}" >> system.lt
-  echo "" >> system.lt
-
-  # Now, run moltemplate on this new .LT file.
-  moltemplate.sh system.lt
-  # This will create: "system.data" "system.in.init" "system.in.settings."
-
-  # That's it.  The new "system.data" and system.in.* files should
-  # be ready to run in LAMMPS.
-
-  # Now copy the system.data and system.in.* files to the place where
-  # you plan to run moltemplate
-  mv -f system.data system.in.* ../
-  cd ../
-
-  # Now delete all of the temporary files we generated
-  rm -rf new_lt_file/
diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/run.in.npt b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/run.in.npt
deleted file mode 100644
index 0a829c52db..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/run.in.npt
+++ /dev/null
@@ -1,44 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, or run it using 
-#      ./README_setup.sh)
-#
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       system.data
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-
-# Note: The minimization step is not necessary in this example.  However
-#       in general, it's always a good idea to minimize the system beforehand.
-# fShakeTIP3P was defined in system.in.settings. It is incompatible with "minimize".
-unfix         fShakeTIP3P
-minimize 1.0e-4 1.0e-6 100000 400000
-# Now read "system.in.settings" in order to redefine fShakeTIP3P again:
-include       system.in.settings
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 500 traj_npt.lammpstrj id mol type x y z ix iy iz
-fix             fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
-thermo          100
-#thermo_modify  flush yes
-
-run             40000
-
-write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/run.in.nvt
deleted file mode 100644
index 24dd41da3d..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/run.in.nvt
+++ /dev/null
@@ -1,51 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, or run it using ./README_sh.)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       system_after_npt.data
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-# COMMENTING OUT MINIMIZATION STEPS:
-# If you are reading the coordinates generated by the NPT run
-# then you should not need to minimize the system beforehand.
-# -- minimization protocol --
-## ("fix shake" is incompatible with "minimize".)
-#unfix         fShakeTIP3P
-#minimize 1.0e-4 1.0e-6 100000 400000
-## Now read "system.in.settings" in order to redefine fShakeTIP3P again:
-#include       system.in.settings
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-thermo          500
-#thermo_modify  flush yes
-
-run		50000
-
-write_restart   system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/WARNING.TXT b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/WARNING.TXT
deleted file mode 100644
index e95cac1925..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/WARNING.TXT
+++ /dev/null
@@ -1,29 +0,0 @@
-# -------- WARNING: --------
-
-This directory contains some examples of all-atom simulations using the OPLSAA
-force field, prepared using Jason Lambert's oplsaa_moltemplate.py conversion
-tool, and moltemplate.
-
-This software is experimental, and the force-fields and equilbration protocols
-have not been tested carefully by me.  There is no gaurantee that simulations
-prepared using moltemplate will reproduce the behavior of other MD codes.
-
-# -------- REQUEST FOR HELP: --------
-
-If you notice a problem with these examples, please report it.
-Peer-review is the only way to improve this software (or any software).
-Other suggestions are also welcome!
-
-(Contact jewett.aij@gmail.com, 2014-4-19)
-
---- Improper angles ---
-
-I am also uncertain whether the improper angle interactions generated by 
-moltemplate are equivalent to those generated by BOSS or other molecule
-builders.  (I think they are, but I am worried that we might have listed
-the atom types in the wrong order.  Let us know if you see discrepancies
-between what moltemplate and other molecule builders generates.)
-
------------
-For more details how to use the OPLSAA force-field, read the "README.TXT"
-file located in "ethylene/moltemplate_files/oplsaa_lt_generator/README.TXT"
diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/README.TXT b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/README.TXT
deleted file mode 100644
index 32252bad09..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/README.TXT
+++ /dev/null
@@ -1,24 +0,0 @@
-
-This is an example of how to use the OPLSAA force-field in LAMMPS
-(using moltemplate.sh and Jason Lambert's oplsaa_moltemplate.py conversion tool)
-
-This example also shows how to use moltemplate in combination with PACKMOL.
-(PACKMOL is a useful program for generating atomic coordinates. In this example,
- moltemplate.sh is only used to create the topology, force-field and charges,
- and PACKMOL generates the coordinates, which moltemplate reads (in "step 1").
- Moltemplate can also be used for generating atomic coordinates, especially
- for mixing many small molecules together, as we do in this example.  However 
- I wanted to demonstrate how to combine PACKMOL with moltemplate.sh.
- In some other scenarios, such as protein solvation, PACKMOL does a much
- better job than moltemplate.)
-
-As of 2014-4-06, this code has not been tested for accuracy.
-(See the WARNING.TXT file.)
-
-step 1)
-To build the files which LAMMPS needs, follow the instructions in:
-README_setup.sh
-
-step 2)
-To run LAMMPS with these files, follow these instructions:
-README_run.sh
diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/README_run.sh b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/README_run.sh
deleted file mode 100755
index 8b01ab92d7..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/README_run.sh
+++ /dev/null
@@ -1,39 +0,0 @@
-# --- Running LAMMPS ---
-# -------- REQUIREMENTS: ---------
-# 1) This example requires building LAMMPS with the "USER-MISC" package.
-#    (because it makes use of "gaff.lt" which uses dihedral_style fourier)
-#    To do this, type "make yes-user-misc" before compiling LAMMPS.
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# -------- PREREQUISITES: --------
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_linux" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_linux -i run.in.npt  # minimization and simulation at constant pressure
-lmp_linux -i run.in.nvt  # minimization and simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation might be ignored when beginning the simulation at constant 
-#       volume.  (This is because restart files in LAMMPS don't always work,
-#       and I was spending a lot of time trying to convince people it was a
-#       LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
-#       Read the "run.in.nvt" file to find out how to use the "read_restart"
-#       command to load the results of the pressure-equilibration simulation,
-#       before beginning a constant-volume run.
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_linux -i run.in.npt
-#mpirun -np 4 lmp_linux -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/README_setup.sh
deleted file mode 100755
index 33645bfc8c..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/README_setup.sh
+++ /dev/null
@@ -1,44 +0,0 @@
-# -------- REQUIREMENTS: ---------
-#  You must define your MOLTEMPLATE_PATH environment variable
-#  and set it to the "common" subdirectory of your moltemplate distribution.
-#  (See the "Installation" section in the moltemplate manual.)
-
-# Create the coordinates of the atoms using PACKMOL
-cd packmol_files
-
-  packmol < mix_ethylene+benzene.inp
-  mv -f system.xyz ../moltemplate_files/
-
-cd ..
-
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # Create the "oplsaa.lt" file which moltemplate will need
-
-  cd oplsaa_lt_generator/
-  ./oplsaa_moltemplate.py  oplsaa_subset.prm
-  mv -f oplsaa.lt ..
-  cd ..
-
-  # run moltemplate
-
-  moltemplate.sh -xyz system.xyz system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # Move them to the directory where you plan to run LAMMPS (in this case "../")
-  mv -f system.data system.in* ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-  # Optional:
-  # Delete the "oplsaa.lt" file:
-  rm -f oplsaa.lt
-
-
-cd ../
diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/images/benzene.jpg b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/images/benzene.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/images/ethylene.jpg b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/images/ethylene.jpg
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diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/moltemplate_files/benzene.lt b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/moltemplate_files/benzene.lt
deleted file mode 100644
index f240a091fe..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/moltemplate_files/benzene.lt
+++ /dev/null
@@ -1,51 +0,0 @@
-import "oplsaa.lt"
-
-# The "oplsaa.lt" file contains force-field definitions and masses for the 
-# atoms in your system.  See oplsaa_lt_generator/README.TXT for details.
-
-# Note:
-# Atom type @atom:90 corresponds to "Aromatic C"
-# Atom type @atom:91 corresponds to "Aromatic H-C"
-
-Benzene inherits OPLSAA {
-
-  # We just need a list of atom types and bonds.
-  #
-  # You don't have to specify the charge in this example because we are
-  # using the OPLSAA force-field assigns this by atom-type.
-  #
-  # You also don't have to specify the coordinates, because
-  # you are using PACKMOL to generate them for you.
-  # Just leave these numbers as 0.00 for now..
-
-  write('Data Atoms') {
-    $atom:C1  $mol @atom:90  0.00   0.00   0.00  0.00 # "Aromatic C"
-    $atom:C2  $mol @atom:90  0.00   0.00   0.00  0.00 # "Aromatic C"
-    $atom:C3  $mol @atom:90  0.00   0.00   0.00  0.00 # "Aromatic C"
-    $atom:C4  $mol @atom:90  0.00   0.00   0.00  0.00 # "Aromatic C"
-    $atom:C5  $mol @atom:90  0.00   0.00   0.00  0.00 # "Aromatic C"
-    $atom:C6  $mol @atom:90  0.00   0.00   0.00  0.00 # "Aromatic C"
-    $atom:H11  $mol @atom:91  0.00   0.00   0.00  0.00 # "Aromatic H-C"
-    $atom:H21  $mol @atom:91  0.00   0.00   0.00  0.00 # "Aromatic H-C"
-    $atom:H31  $mol @atom:91  0.00   0.00   0.00  0.00 # "Aromatic H-C"
-    $atom:H41  $mol @atom:91  0.00   0.00   0.00  0.00 # "Aromatic H-C"
-    $atom:H51  $mol @atom:91  0.00   0.00   0.00  0.00 # "Aromatic H-C"
-    $atom:H61  $mol @atom:91  0.00   0.00   0.00  0.00 # "Aromatic H-C"
-  }
-
-  write('Data Bond List') {
-    $bond:C12  $atom:C1 $atom:C2
-    $bond:C23  $atom:C2 $atom:C3
-    $bond:C34  $atom:C3 $atom:C4
-    $bond:C45  $atom:C4 $atom:C5
-    $bond:C56  $atom:C5 $atom:C6
-    $bond:C61  $atom:C6 $atom:C1
-    $bond:C1H1 $atom:C1 $atom:H11
-    $bond:C2H2 $atom:C2 $atom:H21
-    $bond:C3H3 $atom:C3 $atom:H31
-    $bond:C4H4 $atom:C4 $atom:H41
-    $bond:C5H5 $atom:C5 $atom:H51
-    $bond:C6H6 $atom:C6 $atom:H61
-  }
-
-} # Benzene
diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/moltemplate_files/ethylene.lt b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/moltemplate_files/ethylene.lt
deleted file mode 100644
index 45adb1faef..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/moltemplate_files/ethylene.lt
+++ /dev/null
@@ -1,40 +0,0 @@
-import "oplsaa.lt"
-
-# The "oplsaa.lt" file contains force-field definitions and masses for the 
-# atoms in your system.  See oplsaa_lt_generator/README.TXT for details.
-
-# Note:
-# Atom type 88 corresponds to "Alkene H2-C="
-# Atom type 89 corresponds to "Alkene H-C="
-
-
-
-Ethylene inherits OPLSAA {
-
-  # atom-id  mol-id  atom-type charge      X         Y        Z
-
-  write('Data Atoms') {
-    $atom:C1  $mol @atom:88  0.000  -0.6695    0.000000  0.000000
-    $atom:C2  $mol @atom:88  0.000   0.6695    0.000000  0.000000
-    $atom:H11 $mol @atom:89  0.000  -1.234217 -0.854458  0.000000
-    $atom:H12 $mol @atom:89  0.000  -1.234217  0.854458  0.000000
-    $atom:H21 $mol @atom:89  0.000   1.234217 -0.854458  0.000000
-    $atom:H22 $mol @atom:89  0.000   1.234217  0.854458  0.000000
-  }
-
-  write('Data Bond List') {
-    $bond:C12  $atom:C1 $atom:C2
-    $bond:C1H1 $atom:C1 $atom:H11
-    $bond:C1H2 $atom:C1 $atom:H12
-    $bond:C2H1 $atom:C2 $atom:H21
-    $bond:C2H2 $atom:C2 $atom:H22
-  }
-
-} # Ethylene
-
-
-
-# Note: You don't need to supply the partial partial charges of the atoms.
-#       If you like, just fill the fourth column with zeros ("0.000").
-#       Moltemplate and LAMMPS will automatically assign the charge later
-
diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
deleted file mode 100644
index d5e469af37..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
+++ /dev/null
@@ -1,3 +0,0 @@
-
-OPLSAA force-field conversion tools provided by Jason Lambert.
-
diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/README.TXT b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/README.TXT
deleted file mode 100644
index cd38943338..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/README.TXT
+++ /dev/null
@@ -1,108 +0,0 @@
-This directory contains instructions for creating a a moltemplate file
-("oplsaa.lt") containing force-field definitions relevant to the 
-"ethylene+benzene" example.  (However, these instructions should work 
-for other molecules too.)
-
-First, check and see if there is an "oplsaa_subset.prm" file present.
-If not, then download this file:
-
-http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-   This file is also available here:
-http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm
-
-and save this file as "oplsaa_subset.prm".  Then you must EDIT THIS FILE
-so that it only contains atom types you plan to have in your simulation
-(see below for details).  Then run the opls_moltemplate.py script this way:
-
-
-python oplsaa_moltemplate.py  oplsaa_subset.prm
-
-
-This will create a file named "oplsaa.lt"
-Look over the newly created "oplsaa.lt" file.
-Then move this file to wherever you plan to run moltemplate.  For example:
-
-mv -f oplsaa.lt ..
-
------ DETAILS: Editing the "oplsaa_subset.prm" file -------
-
-Again, before you run "oplsaa_moltemplate.py", you must edit the "oplsaa.prm"
-file (or "oplsaa_subset.prm file) and eliminate atom types which do not 
-correspond to any of the atoms in your simulation.  This means you must
-look for lines near the beginning of this file which begin with the word "atom"
-and refer to atom types which appear in the simulation you plan to run.  All
-other lines (beginning with the word "atom") must be deleted or commented out.
-(Leave the rest of the file alone.)
-
-For example:
-If you were working with ethylene and benzene you would delete every line
-beginning with the word "atom", except for these four lines:
-
-# for ethylene:
-atom         88   47    CM    "Alkene H2-C="                 6    12.011    3
-atom         89   46    HC    "Alkene H-C="                  1     1.008    1
-# for benzene:
-atom         90   48    CA    "Aromatic C"                   6    12.011    3
-atom         91   49    HA    "Aromatic H-C"                 1     1.008    1
-
-Then you are ready to run oplsaa_moltemplate.py on this file.
-
-(You can try to delete more irrelevant information, but be careful.
- It is not necessary, and it is easy to make mistakes.)
-
-
------ Using the "oplsaa.lt" file -----
-
-Once you have created the "oplsaa.lt" file, you can create files (like 
-ethylene.lt) which define molecules that refer to these atom types.
-Here is an excerpt from "ethyelene.lt":
-
-Ethylene inherits OPLSAA {
-  write('Data Atoms') { 
-    list of atoms goes here ...
-  }
-  write('Data Bond List') { 
-    list of bonds goes here ...
-  }
-}
-
-And then run moltemplate.
-
-
------------  CHARGE: -----------
-
-By default, the OPLSAA force-field assigns atom charge according to atom type.
-When you run moltemplate, it will create a file named "system.in.charges",
-containing commands like:
-
-set type 2 charge -0.42
-set type 3 charge 0.21
-
-(This assumes your main moltemplate file is named "system.lt".  If it was
-named something else, eg "polymer.lt", then the file created by moltemplate
-will be named "polymer.in.charges".)
-
-Include these commands somewhere in your LAMMPS input script 
-(or use the LAMMPS "include" command to load the commands in system.in.charges)
-
-Note that the atom numbers (eg "2", "3") in this file will not match the 
-OPLS atom numbers.  (Check the output_ttree/ttree_assignments.txt file,
-created by moltemplate, to see a table of "@atom" type numbers translated 
-from OPLSAA into LAMMPS.)
-
------------ CREDIT -----------
-
-If you use these tools and you publish a paper using OPLSAA, please also cite 
-the TINKER program.  (Because these examples use the "oplsaa.prm" file which
-is distributed with TINKER.)  I think these are the relevant citations:
-
-1) Ponder, J. W., & Richards, F. M. (1987). "An efficient newton�like method for molecular mechanics energy minimization of large molecules. Journal of Computational Chemistry", 8(7), 1016-1024.
-
-2) Ponder, J. W, (2004) "TINKER: Software tools for molecular design", http://dasher.wustl.edu/tinker/
-
--------------------------------
-
-Jason Lambert and Andrew Jewett
-April, 2014
-
-Please email bugs to jewett.aij@gmail.com and jlamber9@gmail.com
diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/README.TXT b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/README.TXT
deleted file mode 100644
index 2fc1ea29ea..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/README.TXT
+++ /dev/null
@@ -1,16 +0,0 @@
-MOST USERS SHOULD IGNORE THIS DIRECTORY.
-
-This directory contains versions of the oplsaa_subset.prm file
-which nearly all of the OPLSAA force-field information removed.
-However for the "ethylene+benzene" example, all of the essential
-parameters are contained in these files.  You can use oplsaa_moltemplate.py
-with either of these files and the physics should be the same.
-
-However there is no reason to do this.
-When you download the "oplsaa.prm" file from:
-http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-(also http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm)
-...just remove the lines beginning with "atom" for atoms you don't need.
-You don't have to delete all the other irrelevant interactions.
-(In fact, it is hard to do that without making a mistake.
- I recommend that you leave the rest of the oplsaa.prm file alone.)
diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_minimal.prm b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_minimal.prm
deleted file mode 100644
index b4078f1214..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_minimal.prm
+++ /dev/null
@@ -1,37 +0,0 @@
-      #############################
-      ##  Atom Type Definitions  ##
-      #############################
-
-
-atom         88   47    CM    "Alkene H2-C="                 6    12.011    3
-atom         89   46    HC    "Alkene H-C="                  1     1.008    1
-atom         90   48    CA    "Aromatic C"                   6    12.011    3
-atom         91   49    HA    "Aromatic H-C"                 1     1.008    1
-
-vdw          88               3.5500     0.0760
-vdw          89               2.4200     0.0300
-vdw          90               3.5500     0.0700
-vdw          91               2.4200     0.0300
-
-bond         46   47          340.00     1.0800
-bond         47   47          549.00     1.3400
-bond         48   48          469.00     1.4000
-bond         48   49          367.00     1.0800
-
-angle        46   47   46      35.00     117.00
-angle        46   47   47      35.00     120.00
-angle        48   48   48      63.00     120.00
-angle        48   48   49      35.00     120.00
-
-torsion      46   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      48   48   48   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-
-imptors       0    0   47    0           30.000  180.0  2
-imptors       0    0   48    0            5.000  180.0  2
-
-charge       88              -0.2300
-charge       89               0.1150
-charge       90              -0.1150
-charge       91               0.1150
diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_simplified.prm b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_simplified.prm
deleted file mode 100644
index 6dbc6861ac..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_simplified.prm
+++ /dev/null
@@ -1,49 +0,0 @@
-      #############################
-      ##  Atom Type Definitions  ##
-      #############################
-
-atom         88   47    CM    "Alkene H2-C="                 6    12.011    3
-atom         89   46    HC    "Alkene H-C="                  1     1.008    1
-atom         90   48    CA    "Aromatic C"                   6    12.011    3
-atom         91   49    HA    "Aromatic H-C"                 1     1.008    1
-
-vdw          88               3.5500     0.0760
-vdw          89               2.4200     0.0300
-vdw          90               3.5500     0.0700
-vdw          91               2.4200     0.0300
-
-bond         46   47          340.00     1.0800
-bond         47   47          549.00     1.3400
-bond         47   48          427.00     1.4330
-bond         48   48          469.00     1.4000
-bond         48   49          367.00     1.0800
-
-angle        46   47   46      35.00     117.00
-angle        46   47   47      35.00     120.00
-angle        46   47   48      35.00     123.30
-angle        47   47   48      85.00     117.00
-angle        48   48   48      63.00     120.00
-angle        47   48   48      70.00     124.00
-angle        48   48   49      35.00     120.00
-
-imptors       0    0   47    0           30.000  180.0  2
-imptors       0    0   48    0            5.000  180.0  2
-
-torsion      47   46   47   46      0.000 0.0 1  -8.000 180.0 2   0.000 0.0 3
-torsion       0   47   47    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46   47   47   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46   47   48   48      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      47   47   48   48      1.241 0.0 1   3.353 180.0 2  -0.286 0.0 3
-torsion       0   48   48    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   48   48   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      47   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-
-charge       88              -0.2300
-charge       89               0.1150
-charge       90              -0.1150
-charge       91               0.1150
diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/oplsaa_moltemplate.py b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/oplsaa_moltemplate.py
deleted file mode 100755
index 811ae9457b..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/oplsaa_moltemplate.py
+++ /dev/null
@@ -1,392 +0,0 @@
-#! /usr/bin/env python
-#
-# The purpose of this script is to create a moltemplate lt file for the oplsaa.
-# forcefield.  This will assist researchers in building complex simulations using
-# this OPLS-UA and the OPLS-AA forcefields.
-
-__author__="Jason Lambert"
-# (some additional corrections by Miguel Gonzalez and Andrew Jewett)
-__version__="0.16"
-
-import sys
-import os
-from operator import itemgetter
-
-print("""
-
-Warning:
-  Run this program on a SUBSET of the OPLS atoms which are relevant
-  to your problem.  If not, this program (and moltemplate) may crash 
-  your computer and/or generate enormous files that you do not need.
-""")
-#  To do that, first make a copy of the \"oplsaa.prm\" file
-#  (which can be downloaded from the TINKER web site).
-#  The lines in this file beginning with the word \"atoms\" should
-#  define the atoms which you plan to put in your simulation. All other 
-#  lines beginning with the word \"atoms\" should be deleted.
-#  (Leave the other sections of this file alone.)
-#""")
-
-
-
-#input data from file containing opls aa force field parameters.
-try:
-   f=open(sys.argv[1],"r")
-except:
-   print("need to specify file name as an input argument:")
-   print("python oplsaa_moltemplate.py <forcefield file name>")
-   print("or file name is specified incorrectly")
-   sys.exit()
-#output lt file
-g=open("oplsaa.lt","w")
-
-
-
-lines = f.readlines()
-
-
-
-# Ignore/Comment out lines before the "##  Atom Type Definitions  ##" section.
-
-for i in range(0, len(lines)):
-   if (lines[i].find("##  Atom Type Definitions  ##") != -1):
-      break
-   else:
-      lines[i] = '# ' + lines[i]
-
-
-# As of 2014-4-19, there appear to be 906 atom types, but we don't assume this.
-# First try to infer out how many atom types there were in the original 
-# oplsaa.prm file, or at least find an upper bound on the atom-type numbers.
-# (Keep track of the maximum value of the first column in the "atom" section.)
-max_atomType = 0
-for line in lines:
-   # skip over text after a # comment character
-   ic = line.find('#') 
-   if ic != -1:
-      line = (line[:ic]).strip()
-   else:
-      line = line.strip()
-   # now look for lines beginning with the word "atom"
-   tokens = line.split()
-   if ((len(tokens)>2) and 
-       (tokens[0] == "atom") and 
-       (int(tokens[1]) > max_atomType)):
-      max_atomType = int(tokens[1])
-
-
-#temporary storage file
-h=open("temp.txt","w+")
-atom_lookup={} #this dictionary contains all the atom ffid's as a key and the number of atoms with that key
-#atom=[[10000,10000] for i in range(906)]  <- don't assume there are 906 atoms
-atom=[[-10000,-10000] for i in range(0,max_atomType+1)]
-#charge_by_type={} # lookup charge by atom type
-#vdw_by_type={}    # lookup epsilon & sigma paramters by atom type
-charge_by_type=[0.0 for i in range(0,max_atomType+1)]    # lookup charge by atom
-vdw_by_type=[(0.0,0.0) for i in range(0,max_atomType+1)] # lookup epsilon & sigma
-
-
-
-#atom is declared this way so for sorting purposes.  
-#atom contains the following data upon allocation
-#atom[][0]=atom_id( Important for partial charges and non_bonded interactions)
-#atom[][1]=atom_ffid( Important for stretches, bending, torsions and impropers)
-#atom[][2]=atom_mass
-#atom[][3]=partial charge
-#atom[][4]=non_bonding sigma
-#atom[][5]=non_bonding epsilon
-#atom[][6]=atom comment
-bond=[]
-#bond contains the following data
-#bond[0]=atom 1 ffid
-#bond[1]=atom 2 ffid
-#bond[2]=bond spring constant(OPLS-aa compatible)
-#bond[3]=equilibrium bond distance(Angstrom)
-angle=[]
-#angle contains the following data
-#angle[0]=atom 1 ffid
-#angle[1]=atom 2 ffid
-#angle[2]=atom 3 ffid
-#angle[3]=spring constant
-#angle[4]=equilibrium angle (degrees)
-dihedral=[]
-#dihedral contains the following data
-#dihedral[0]=atom 1 ffid
-#dihedral[1]=atom 2 ffid
-#dihedral[2]=atom 3 ffid
-#dihedral[3]=atom 4 ffid
-#dihedral[4]=v1
-#dihedral[5]=v2
-#dihedral[6]=v3
-#dihedral[7]=v4
-improper=[]
-#improper[0]=atom 1 ffid
-#improper[1]=atom 2 ffid(central atom)
-#improper[2]=atom 3 ffid
-#improper[3]=atom 4 ffid
-#improper[4]=spring coefficient
-#improper[5]=equilibrium angle
-
-
-#This section gets all the parameters from the force field file
-for line in lines:
-
-   # skip over text after a # comment character
-   ic = line.find('#') 
-   if ic != -1:
-      line = (line[:ic]).strip()
-   else:
-      line = line.strip()
-
-   if line.find("atom") == 0:
-      line=line.split()
-      atom[int(line[1])-1]=[int(line[1]),int(line[2]),float(line[-2]),
-                            0.0,0.0,0.0," ".join(line[3:-2])]    
-   elif line.find("vdw") == 0:
-      line=line.split()
-      #vdw_temp.append([float(line[1]),float(line[2]),float(line[3])])
-      if (int(line[1]) <= max_atomType):
-         vdw_by_type[int(line[1])] = (float(line[2]),float(line[3]))
-   elif line.find("bond") == 0:
-      line=line.split()
-      bond.append([int(line[1]),int(line[2]),float(line[3]),float(line[4])])
-   elif line.find("angle") == 0:
-      line=line.split()
-      angle.append([int(line[1]),int(line[2]),int(line[3]),
-      float(line[4]),float(line[5])])
-   elif line.find("torsion") == 0:
-      line=line.split()
-      dihedral.append([int(line[1]),int(line[2]),int(line[3]),int(line[4]),
-      float(line[5]),float(line[8]), float(line[11]), 0.0])   	
-   elif line.find("charge") == 0:
-      line=line.split()
-      #charge_temp.append([int(line[1]),float(line[2])])
-      if (int(line[1]) <= max_atomType):
-         charge_by_type[int(line[1])] = float(line[2])
-   elif line.find("imptors") == 0:
-      line=line.split()
-      improper.append([int(line[1]), int(line[2]), 
-      int(line[3]), int(line[4]), float(line[5]), float(line[6])])
-
-if len(atom) > 600:
-   sys.stderr.write("WARNING: The number of atom types in your file exceeds 600\n"
-                    "         (You were supposed to edit out the atoms you don't need.\n"
-                    "          Not doing this may crash your computer.)\n"
-                    "\n"
-                    "         Proceed? (Y/N): ")
-   reply = sys.stdin.readline()
-   if find(reply.strip().lower(), 'y') != 0:
-      exit(0)
-
-#adding the charge and Lennard Jones parameters to
-#to each atom type.
-#----------------------------------------------#
-for i in range(0,len(atom)):
-   atom_type_num = atom[i][0]
-   #q = charge_by_type.get(atomTypeNum)
-   #if q:
-   #   atom[i][3] = q
-   if atom_type_num != -10000:
-      q = charge_by_type[atom_type_num]
-      atom[i][3] = q
-
-for i in range(0,len(atom)):
-   atom_type_num = atom[i][0]
-   #vdw_params = vdw_by_type.get(atomTypeNum)
-   #if vdw_params:
-   #   atom[i][4] = vdw_params[0]
-   #   atom[i][5] = vdw_params[1]
-   if atom_type_num != -10000:
-      vdw_params = vdw_by_type[atom_type_num]
-      atom[i][4] = vdw_params[0]
-      atom[i][5] = vdw_params[1]
-   
-del(charge_by_type)
-del(vdw_by_type)
-
-#----------------------------------------------------------#
-#begin writing content to lt file
-g.write("OPLSAA {\n\n" )
-
-#write out the atom masses
-#----------------------------------------------------------#
-g.write("  write_once(\"Data Masses\"){\n")#checked with gaff
-for i,x in enumerate(atom):
-   if x[0] != -10000:
-     g.write("    @atom:{} {} #{} partial charge={}\n".format(
-     x[0],x[2],x[6],x[3]))
-g.write("  } #(end of atom masses)\n\n")
-#----------------------------------------------------------#
-
-
-#write out the pair coefficients
-#----------------------------------------------------------#
-g.write("  write_once(\"In Settings\"){\n")#checked with gaff
-for i,x in enumerate(atom):
-  if x[0] != -10000:
-   g.write("    pair_coeff @atom:{0} @atom:{0} lj/cut/coul/long {1} {2}\n".format(x[0],x[5],x[4]))
-g.write("  } #(end of pair coeffs)\n\n")
-
-g.write("  write_once(\"In Charges\"){\n")#checked with gaff
-for i,x in enumerate(atom):
-  if x[0] != -10000:
-   g.write("    set type @atom:{0} charge {1}\n".format(x[0],x[3]))
-g.write("  } #(end of atom charges)\n\n")
-
-#-----------------------------------------------------------#
-
-# This part of the code creates a lookup dictionary
-# that allows you to find every type of atom by its 
-# force field id. force field id is the id number
-# relevant to bonds, angles, dihedrals, and impropers.
-# This greatly increases the speed of angle, bond, dihedral
-# and improper assignment.
-#------------------------------------------------------------#
-atom=sorted(atom,key=itemgetter(1))
-atom_ffid=0
-for x in atom:
-	if x[1]==atom_ffid:
-		atom_lookup[x[1]].append(x[0])
-	elif x[1]>atom_ffid:
-	   atom_lookup[x[1]]=[x[0]]
-	   atom_ffid=x[1]
-atom_lookup[0]=["*"]
-#-------------------------------------------------------------#
-
-
-#writing out the bond coefficients and bond parameters#
-#-------------------------------------------------------------#	   
-g.write("  write_once(\"In Settings\") {\n")
-index1=0
-for x in bond:
-  for y in atom_lookup.get(x[0],[]):
-    for z in atom_lookup.get(x[1],[]):
-      #g.write("    bond_coeff @bond:{}-{} harmonic {} {}\n".format(y,z,x[2]/2,x[3]))
-      # Miguel Gonzales corrected this line to:
-      g.write("    bond_coeff @bond:{}-{} harmonic {} {}\n".format(y,z,x[2],x[3]))
-      h.write("    @bond:{0}-{1} @atom:{0} @atom:{1}\n".format(y,z))
-g.write("  } #(end of bond_coeffs)\n\n")
-h.seek(0,0)      
-g.write("  write_once(\"Data Bonds By Type\") {\n")
-for line in h.readlines():
-  g.write(line)
-g.write("  } #(end of bonds by type)\n\n")
-del(bond)
-h.close()
-#-----------------------------------------------------------#
-h=open("temp.txt","w+")
-
-#writing out angle coefficients and angles by type.---------#
-#-----------------------------------------------------------#  
-g.write("  write_once(\"Data Angles By Type\"){\n") 
-for x in angle:
-  for y in atom_lookup.get(x[0],[]):
-    for z in atom_lookup.get(x[1],[]):
-      for u in atom_lookup.get(x[2],[]):
-         #print(y,z,u,x)
-         #h.write("    angle_coeff @angle:{}-{}-{} harmonic {} {}\n".format(y,z,u,x[3]/2.0,x[4]))
-         # Miguel Gonzales corrected this line:
-         h.write("    angle_coeff @angle:{}-{}-{} harmonic {} {}\n".format(y,z,u,x[3],x[4]))
-         g.write("    @angle:{0}-{1}-{2} @atom:{0} @atom:{1} @atom:{2}\n".format(y,z,u))
-
-
-g.write("  } #(end of angles by type)\n\n") 
-h.seek(0,0)
-g.write("  write_once(\"In Settings\" ){\n")
-for line in h.readlines():
-	g.write(line)
-g.write("  } #(end of angle_coeffs)\n\n")                    
-del(angle)           
-h.close()
-#----------------------------------------------------------#
-
-#writing dihedrals by type and dihedral coefficients-------#
-h=h=open("temp.txt","w+")
-g.write("  write_once(\"Data Dihedrals By Type\") {\n")
-#print(atom_lookup)
-for x in dihedral:
-  for y in atom_lookup.get(x[0],[]):
-    for z in atom_lookup.get(x[1],[]):
-      for u in atom_lookup.get(x[2],[]): 
-        for v in atom_lookup.get(x[3],[]):
-          if x[0]!=0 and x[3]!=0:
-            g.write("    @dihedral:{0}-{1}-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(
-            y,z,u,v))
-            h.write("    dihedral_coeff @dihedral:{}-{}-{}-{} opls {} {} {} {}\n".format(
-            y,z,u,v,x[4],x[5],x[6],x[7]))
-          elif x[0]==0 and x[3]!=0:
-            g.write("    @dihedral:0-{1}-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(
-            y,z,u,v))
-            h.write("    dihedral_coeff @dihedral:0-{}-{}-{} opls {} {} {} {}\n".format(
-            z,u,v,x[4],x[5],x[6],x[7]))
-          elif x[0]==0 and x[3]==0:
-            g.write("    @dihedral:0-{1}-{2}-0 @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(
-            y,z,u,v))
-            #h.write("    dihedral_coeff @dihedral:0-{}-{}-0 harmonic {} {} {} {}\n".format(
-            h.write("    dihedral_coeff @dihedral:0-{}-{}-0 opls {} {} {} {}\n".format(
-            z,u,x[4],x[5],x[6],x[7]))       
- 
-del(dihedral)
-g.write("  } #(end of Dihedrals by type)\n\n")               
-h.seek(0,0)   
-g.write("  write_once(\"In Settings\") {\n") 
-for line in h.readlines():
-   g.write(line)
-g.write("  } #(end of dihedral_coeffs)\n\n")
-h.close()
-#-----------------------------------------------------------------------#
-
-#----writing out improper coefficients and impropers by type------------# 
-h=open("temp.txt","w+")
-g.write("  write_once(\"Data Impropers By Type\") {\n")
-for x in improper:
-  for y in atom_lookup.get(x[0],[]):
-    for z in atom_lookup.get(x[1],[]):
-      for u in atom_lookup.get(x[2],[]): 
-        for v in atom_lookup.get(x[3],[]):
-         if x[0]==0 and x[1]==0 and x[3]==0:
-            g.write("    @improper:{2}-0-0-0 @atom:{2} @atom:{0} @atom:{1} @atom:{3}\n".format(
-            y,z,u,v))
-            h.write("    improper_coeff @improper:{2}-0-0-0 harmonic {4} {5} \n".format(
-            y,z,u,v,x[4]/2,0))
-         else:
-            g.write("    @improper:{2}-0-0-{3} @atom:{2} @atom:{0} @atom:{1} @atom:{3}\n".format(
-            y,z,u,v))
-            h.write("    improper_coeff @improper:{2}-0-0-{3} harmonic {4} {5} \n".format(
-            y,z,u,v,x[4]/2,0))
-            
-                
-g.write("  } #(end of impropers by type)\n\n") 
-h.seek(0,0)   
-g.write("  write_once(\"In Settings\") {\n") 
-for line in h.readlines():
-   g.write(line)
-g.write("  } #(end of improp_coeffs)\n\n")
-#-----------------------------------------------------------------------#
-
-#This section writes out the input parameters required for an opls-aa simulation
-# lammps.
-g.write("  write_once(\"In Init\") {\n")
-g.write("    units real\n")
-g.write("    atom_style full\n")
-g.write("    bond_style hybrid harmonic\n")
-g.write("    angle_style hybrid harmonic\n")
-g.write("    dihedral_style hybrid opls\n")
-g.write("    improper_style hybrid harmonic\n")
-#g.write("    pair_style hybrid lj/cut/coul/cut 10.0 10.0\n")
-g.write("    pair_style hybrid lj/cut/coul/long 10.0 10.0\n")
-g.write("    pair_modify mix arithmetic\n")
-g.write("    special_bonds lj/coul 0.0 0.0 0.5\n")    
-g.write("    kspace_style pppm 0.0001\n")
-g.write("  } #end of init parameters\n\n")
-g.write("} # OPLSAA\n")
-f.close()
-g.close()
-h.close()
-os.remove("temp.txt")
-
-
-
-
-
-   
diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
deleted file mode 100644
index f226e55959..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
+++ /dev/null
@@ -1,5127 +0,0 @@
-# This is a modified version of the file "oplsaa.prm" distributed with TINKER
-# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-# In this version, all of the lines beginning with "atom" have been deleted 
-# except for the atom types we will be using in this simulation
-#
-# If you use this file, please also cite the software this file comes from:
-#
-# Ponder, J. W., and Richards, F. M. J. Comput. Chem. (1987) 8(7), 1016-1024
-# "An efficient newton�like method for molecular mechanics energy 
-#  minimization of large molecules." 
-#
-# Ponder, J. W, (2004) 
-# "TINKER: Software tools for molecular design"
-# http://dasher.wustl.edu/tinker/
-
-      ##############################
-      ##                          ##
-      ##  Force Field Definition  ##
-      ##                          ##
-      ##############################
-
-
-forcefield              OPLS-AA
-
-vdwindex                TYPE
-vdwtype                 LENNARD-JONES
-radiusrule              GEOMETRIC
-radiustype              SIGMA
-radiussize              DIAMETER
-epsilonrule             GEOMETRIC
-torsionunit             0.5
-imptorunit              0.5
-vdw-14-scale            2.0
-chg-14-scale            2.0
-electric                332.06
-dielectric              1.0
-
-
-      #############################
-      ##                         ##
-      ##  Literature References  ##
-      ##                         ##
-      #############################
-
-
-The parameters supplied with TINKER are from "OPLS All-Atom Parameters
-for Organic Molecules, Ions, Peptides & Nucleic Acids, July 2008" as
-provided by W. L. Jorgensen, Yale University during June 2009. These
-parameters are taken from those distributed with BOSS Version 4.8.
-
-Note that "atom type" numbers and not "atom class" numbers are used
-to index van der Waals parameters, see the "vdwindex" keyword above
-
-The atom types with (UA) in the description are "united atom" values,
-ie, OPLS-UA, where any nonpolar hydrogen atoms are combined onto their
-attached atoms. All other parameters are "all-atom", OPLS-AA, including
-explicit hydrogen atoms.
-
-
-      #############################
-      ##                         ##
-      ##  Atom Type Definitions  ##
-      ##                         ##
-      #############################
-
-
-atom         88   47    CM    "Alkene H2-C="                 6    12.011    3
-atom         89   46    HC    "Alkene H-C="                  1     1.008    1
-atom         90   48    CA    "Aromatic C"                   6    12.011    3
-atom         91   49    HA    "Aromatic H-C"                 1     1.008    1
-
-
-      ################################
-      ##                            ##
-      ##  Van der Waals Parameters  ##
-      ##                            ##
-      ################################
-
-
-vdw           1               2.9400     0.0610
-vdw           2               3.9050     0.1180
-vdw           3               3.7500     0.1050
-vdw           4               2.9600     0.2100
-vdw           5               3.0000     0.1700
-vdw           6               3.9100     0.1600
-vdw           7               0.0000     0.0000
-vdw           8               3.7300     0.2940
-vdw           9               3.7750     0.2070
-vdw          10               3.9050     0.1750
-vdw          11               3.9100     0.1600
-vdw          12               3.9600     0.1450
-vdw          13               3.9050     0.1180
-vdw          14               3.8500     0.1400
-vdw          15               3.8500     0.0800
-vdw          16               3.8000     0.1150
-vdw          17               3.7500     0.1100
-vdw          18               3.8000     0.0500
-vdw          19               3.7500     0.1050
-vdw          20               3.0700     0.1700
-vdw          21               0.0000     0.0000
-vdw          22               3.7750     0.2070
-vdw          23               3.9050     0.1180
-vdw          24               3.7000     0.2500
-vdw          25               3.5500     0.2500
-vdw          26               3.5500     0.2500
-vdw          27               3.5500     0.2500
-vdw          28               0.0000     0.0000
-vdw          29               0.0000     0.0000
-vdw          30               3.7750     0.2070
-vdw          31               3.9050     0.1180
-vdw          32               3.8000     0.1700
-vdw          33               3.8000     0.1180
-vdw          34               3.8000     0.1700
-vdw          35               3.8000     0.1180
-vdw          36               3.2000     0.1700
-vdw          37               3.6500     0.1500
-vdw          38               3.7750     0.2070
-vdw          39               3.8500     0.0800
-vdw          40               3.8000     0.0500
-vdw          41               3.0000     0.1700
-vdw          42               3.8000     0.1700
-vdw          43               3.8000     0.1180
-vdw          44               3.8000     0.1180
-vdw          45               3.4000     0.3000
-vdw          46               3.8000     0.0800
-vdw          47               3.4700     0.3000
-vdw          48               3.8000     0.0500
-vdw          49               3.4700     0.2660
-vdw          50               3.5600     0.3950
-vdw          51               2.9300     0.2800
-vdw          52               3.8100     0.1600
-vdw          53               2.9600     0.2100
-vdw          54               3.2500     0.1700
-vdw          55               3.8000     0.1150
-vdw          56               3.8000     0.1700
-vdw          57               0.0000     0.0000
-vdw          58               2.5560     0.0200
-vdw          59               2.7800     0.0690
-vdw          60               3.4010     0.2339
-vdw          61               3.6240     0.3170
-vdw          62               3.9350     0.4330
-vdw          63              3.15061     0.1521
-vdw          64               0.0000     0.0000
-vdw          65              3.15365     0.1550
-vdw          66               0.0000     0.0000
-vdw          67               0.0000     0.0000
-vdw          68               3.1760     0.1500
-vdw          69               0.0000     0.0000
-vdw          70               3.2700     0.1000
-vdw          71               0.0000     0.0000
-vdw          72               0.0000     0.0000
-vdw          73               3.1200     0.1600
-vdw          74               0.0000     0.0000
-vdw          75               0.0000     0.0000
-vdw          76              3.16557     0.1554
-vdw          77               0.0000     0.0000
-vdw          78               3.4200     0.1700
-vdw          79               0.0000     0.0000
-vdw          80               3.5000     0.0660
-vdw          81               3.5000     0.0660
-vdw          82               3.5000     0.0660
-vdw          83               3.5000     0.0660
-vdw          84               3.5000     0.0660
-vdw          85               2.5000     0.0300
-vdw          86               3.5500     0.0760
-vdw          87               3.5500     0.0760
-vdw          88               3.5500     0.0760
-vdw          89               2.4200     0.0300
-vdw          90               3.5500     0.0700
-vdw          91               2.4200     0.0300
-vdw          92               3.5500     0.0700
-vdw          93               3.5000     0.0660
-vdw          94               3.5000     0.0660
-vdw          95               3.5500     0.0760
-vdw          96               3.1200     0.1700
-vdw          97               0.0000     0.0000
-vdw          98               2.5000     0.0300
-vdw          99               3.5000     0.0660
-vdw         100               3.5000     0.0660
-vdw         101               3.5000     0.0660
-vdw         102               3.5000     0.0660
-vdw         103               3.2500     0.0620
-vdw         104               3.0700     0.1700
-vdw         105               0.0000     0.0000
-vdw         106               2.9400     0.0610
-vdw         107               2.5000     0.0300
-vdw         108               3.5500     0.0700
-vdw         109               3.0700     0.1700
-vdw         110               0.0000     0.0000
-vdw         111               3.0700     0.1700
-vdw         112               0.0000     0.0000
-vdw         113               3.0700     0.1700
-vdw         114               0.0000     0.0000
-vdw         115               3.5000     0.0660
-vdw         116               3.5000     0.0660
-vdw         117               3.5000     0.0660
-vdw         118               2.5000     0.0300
-vdw         119               2.9000     0.1400
-vdw         120               3.5500     0.0760
-vdw         121               2.9000     0.1400
-vdw         122               2.9000     0.1400
-vdw         123               3.5000     0.0660
-vdw         124               3.5000     0.0660
-vdw         125               3.5000     0.0660
-vdw         126               3.5000     0.0660
-vdw         127               2.5000     0.0300
-vdw         128               2.9000     0.1400
-vdw         129               3.0700     0.1700
-vdw         130               0.0000     0.0000
-vdw         131               3.5000     0.0660
-vdw         132               2.5000     0.0300
-vdw         133               3.5000     0.0660
-vdw         134               2.5000     0.0300
-vdw         135               3.5000     0.0660
-vdw         136               2.5000     0.0300
-vdw         137               3.5000     0.0660
-vdw         138               2.5000     0.0300
-vdw         139               3.5000     0.0660
-vdw         140               3.5000     0.0660
-vdw         141               3.5500     0.0700
-vdw         142               3.5500     0.2500
-vdw         143               3.7000     0.2500
-vdw         144               3.5500     0.2500
-vdw         145               3.5500     0.2500
-vdw         146               0.0000     0.0000
-vdw         147               0.0000     0.0000
-vdw         148               3.5000     0.0660
-vdw         149               3.5000     0.0660
-vdw         150               3.5000     0.0660
-vdw         151               3.5000     0.0660
-vdw         152               3.5000     0.0660
-vdw         153               3.5000     0.0660
-vdw         154               3.5000     0.0660
-vdw         155               3.5000     0.0660
-vdw         156               3.5000     0.0660
-vdw         157               3.5000     0.0660
-vdw         158               3.5000     0.0660
-vdw         159               3.5000     0.0660
-vdw         160               3.5000     0.0660
-vdw         161               3.5000     0.0660
-vdw         162               3.5000     0.0660
-vdw         163               3.5500     0.0700
-vdw         164               3.5500     0.2500
-vdw         165               3.5000     0.0660
-vdw         166               3.5000     0.0660
-vdw         167               3.5000     0.0660
-vdw         168               3.4000     0.3000
-vdw         169               3.5500     0.0760
-vdw         170               3.5500     0.0700
-vdw         171               3.5000     0.0660
-vdw         172               3.5000     0.0660
-vdw         173               3.7500     0.1050
-vdw         174               3.7500     0.1050
-vdw         175               3.7500     0.1050
-vdw         176               3.7500     0.1050
-vdw         177               3.7500     0.1050
-vdw         178               2.9600     0.2100
-vdw         179               3.2500     0.1700
-vdw         180               3.2500     0.1700
-vdw         181               3.2500     0.1700
-vdw         182               0.0000     0.0000
-vdw         183               0.0000     0.0000
-vdw         184               3.5000     0.0660
-vdw         185               3.5000     0.0660
-vdw         186               3.5000     0.0660
-vdw         187               3.5000     0.0660
-vdw         188               3.5000     0.0660
-vdw         189               3.7500     0.1050
-vdw         190               2.9600     0.2100
-vdw         191               3.2500     0.1700
-vdw         192               0.0000     0.0000
-vdw         193               3.2500     0.1700
-vdw         194               3.7500     0.1050
-vdw         195               2.9600     0.2100
-vdw         196               0.0000     0.0000
-vdw         197               2.5000     0.0200
-vdw         198               3.5000     0.0660
-vdw         199               3.5000     0.0660
-vdw         200               3.5000     0.0660
-vdw         201               3.5000     0.0660
-vdw         202               3.5500     0.0700
-vdw         203               3.6500     0.1500
-vdw         204               3.2000     0.1700
-vdw         205               3.5500     0.0700
-vdw         206               3.4000     0.3000
-vdw         207               3.2500     0.1700
-vdw         208               3.5500     0.0700
-vdw         209               3.7500     0.1050
-vdw         210               2.9600     0.2100
-vdw         211               3.0000     0.1700
-vdw         212               0.0000     0.0000
-vdw         213               3.7500     0.1050
-vdw         214               2.9600     0.2100
-vdw         215               3.5000     0.0660
-vdw         216               3.5000     0.0660
-vdw         217               3.5000     0.0660
-vdw         218               3.5000     0.0660
-vdw         219               3.7500     0.1050
-vdw         220               2.9600     0.2100
-vdw         221               2.4200     0.0150
-vdw         222               3.7500     0.1050
-vdw         223               2.9600     0.2100
-vdw         224               2.4200     0.0150
-vdw         225               3.5000     0.0660
-vdw         226               3.5000     0.0660
-vdw         227               3.5000     0.0660
-vdw         228               3.5000     0.0660
-vdw         229               3.2500     0.1700
-vdw         230               3.2500     0.1700
-vdw         231               3.2500     0.1700
-vdw         232               0.0000     0.0000
-vdw         233               0.0000     0.0000
-vdw         234               3.5000     0.0660
-vdw         235               3.5000     0.0660
-vdw         236               3.5000     0.0660
-vdw         237               3.5000     0.0660
-vdw         238               3.5000     0.0660
-vdw         239               3.5000     0.0660
-vdw         240               3.5000     0.0660
-vdw         241               3.5000     0.0660
-vdw         242               3.5000     0.0660
-vdw         243               3.2500     0.1700
-vdw         244               0.0000     0.0000
-vdw         245               3.5500     0.0500
-vdw         246               3.2500     0.1700
-vdw         247               0.0000     0.0000
-vdw         248               3.5000     0.0660
-vdw         249               3.5000     0.0660
-vdw         250               3.5000     0.0660
-vdw         251               3.5000     0.0660
-vdw         252               3.2500     0.1700
-vdw         253               0.0000     0.0000
-vdw         254               3.2500     0.1700
-vdw         255               3.5000     0.0800
-vdw         256               3.2500     0.1700
-vdw         257               0.0000     0.0000
-vdw         258               3.5000     0.0800
-vdw         259               2.5000     0.0500
-vdw         260               3.5000     0.0800
-vdw         261               2.5000     0.0500
-vdw         262               3.2500     0.1700
-vdw         263               3.7500     0.1050
-vdw         264               3.2500     0.1700
-vdw         265               3.7500     0.1050
-vdw         266               3.5000     0.0800
-vdw         267               3.5000     0.0800
-vdw         268               0.0000     0.0000
-vdw         269               2.9600     0.2100
-vdw         270               0.0000     0.0000
-vdw         271               2.9600     0.2100
-vdw         272               2.5000     0.0500
-vdw         273               2.5000     0.0500
-vdw         274               3.5000     0.0800
-vdw         275               2.5000     0.0500
-vdw         276               3.2500     0.1700
-vdw         277               3.7500     0.1050
-vdw         278               3.2500     0.1700
-vdw         279               3.5000     0.0800
-vdw         280               3.5000     0.0800
-vdw         281               3.5000     0.0800
-vdw         282               0.0000     0.0000
-vdw         283               2.9600     0.2100
-vdw         284               3.2500     0.1700
-vdw         285               0.0000     0.0000
-vdw         286               0.0000     0.0000
-vdw         287               2.5000     0.0500
-vdw         288               2.5000     0.0500
-vdw         289               3.2500     0.1700
-vdw         290               3.5000     0.0800
-vdw         291               3.2500     0.1700
-vdw         292               3.5000     0.0800
-vdw         293               3.5000     0.0800
-vdw         294               3.5000     0.0800
-vdw         295               3.2500     0.1700
-vdw         296               3.5000     0.0800
-vdw         297               3.2500     0.1700
-vdw         298               2.5000     0.0500
-vdw         299               3.2500     0.1700
-vdw         300               0.0000     0.0000
-vdw         301               0.0000     0.0000
-vdw         302               2.5000     0.0500
-vdw         303               0.0000     0.0000
-vdw         304               3.2500     0.1700
-vdw         305               3.5000     0.0800
-vdw         306               3.2500     0.1700
-vdw         307               3.5000     0.0800
-vdw         308               3.5000     0.0800
-vdw         309               3.7500     0.1050
-vdw         310               0.0000     0.0000
-vdw         311               3.2500     0.1700
-vdw         312               0.0000     0.0000
-vdw         313               2.9600     0.2100
-vdw         314               3.5000     0.0800
-vdw         315               2.5000     0.0500
-vdw         316               3.5000     0.0800
-vdw         317               2.5000     0.0500
-vdw         318               3.5000     0.0800
-vdw         319               2.5000     0.0500
-vdw         320               3.2500     0.1700
-vdw         321               3.7500     0.1050
-vdw         322               3.2500     0.1700
-vdw         323               3.5000     0.0800
-vdw         324               3.5000     0.0800
-vdw         325               3.5000     0.0800
-vdw         326               0.0000     0.0000
-vdw         327               2.9600     0.2100
-vdw         328               0.0000     0.0000
-vdw         329               3.2500     0.1700
-vdw         330               0.0000     0.0000
-vdw         331               0.0000     0.0000
-vdw         332               2.5000     0.0500
-vdw         333               2.5000     0.0500
-vdw         334               3.5000     0.0800
-vdw         335               2.5000     0.0500
-vdw         336               3.7400     0.2000
-vdw         337               2.9600     0.2100
-vdw         338               3.0000     0.1700
-vdw         339               3.5500     0.0660
-vdw         340               3.5000     0.0800
-vdw         341               3.4000     0.3000
-vdw         342               3.5500     0.0760
-vdw         343               3.0500     0.7100
-vdw         344               4.0200     0.7100
-vdw         345               4.2800     0.7100
-vdw         346               4.8100     0.7100
-vdw         347               5.3400     0.0005
-vdw         348               2.8700     0.0005
-vdw         349               4.0700     0.0005
-vdw         350               5.1700     0.0005
-vdw         351               5.6000     0.0005
-vdw         352               6.2000     0.0005
-vdw         353             1.644471     0.875044
-vdw         354             2.412031     0.449657
-vdw         355             3.102688     0.118226
-vdw         356             3.816610     0.047096
-vdw         357               4.2000     0.3000
-vdw         358               2.5000     0.0500
-vdw         359               4.2500     0.5000
-vdw         360               4.2000     0.3000
-vdw         361               2.5000     0.0500
-vdw         362               3.1500     0.2500
-vdw         363               4.2000     0.3000
-vdw         364               2.5000     0.0500
-vdw         365               3.6500     0.1500
-vdw         366               3.4000     0.2500
-vdw         367               4.2000     0.3000
-vdw         368               2.5000     0.0500
-vdw         369               3.4000     0.2500
-vdw         370               2.5000     0.0500
-vdw         371               4.2000     0.3000
-vdw         372               2.5000     0.0500
-vdw         373               4.2000     0.3000
-vdw         374               2.5000     0.0500
-vdw         375               0.0000     0.0000
-vdw         376               3.2000     0.2500
-vdw         377               0.0000     0.0000
-vdw         378              2.81524     0.4000
-vdw         379              3.11815     0.2000
-vdw         380               2.9000     0.1400
-vdw         381               3.7400     0.2000
-vdw         382               3.1500     0.2000
-vdw         383               2.9000     0.1400
-vdw         384               3.5000     0.0660
-vdw         385               2.5000     0.0300
-vdw         386               3.7400     0.2000
-vdw         387               3.1500     0.2000
-vdw         388               2.9000     0.1400
-vdw         389               3.5000     0.0660
-vdw         390               2.5000     0.0300
-vdw         391               3.7400     0.2000
-vdw         392               3.1500     0.2000
-vdw         393               2.9000     0.1400
-vdw         394               3.5000     0.0660
-vdw         395               2.5000     0.0300
-vdw         396               3.5000     0.0660
-vdw         397               2.5000     0.0300
-vdw         398               3.5500     0.0700
-vdw         399               3.5000     0.0660
-vdw         400               2.5000     0.0300
-vdw         401               3.5500     0.0700
-vdw         402               3.5000     0.0660
-vdw         403               2.5000     0.0300
-vdw         404               3.5500     0.0700
-vdw         405               3.5000     0.0660
-vdw         406               3.7500     0.1050
-vdw         407               2.9600     0.2100
-vdw         408               3.0000     0.1700
-vdw         409               3.5000     0.0660
-vdw         410               2.4200     0.0150
-vdw         411               3.7500     0.1050
-vdw         412               3.7500     0.1050
-vdw         413               3.5500     0.0700
-vdw         414               3.0000     0.1700
-vdw         415               3.5500     0.2500
-vdw         416               2.9600     0.1700
-vdw         417               3.5000     0.0660
-vdw         418               2.5000     0.0300
-vdw         419               3.2500     0.1700
-vdw         420               0.0000     0.0000
-vdw         421               3.2500     0.1700
-vdw         422               0.0000     0.0000
-vdw         423               3.5000     0.0660
-vdw         424               2.5000     0.0300
-vdw         425               3.5000     0.0660
-vdw         426               2.5000     0.0300
-vdw         427               3.5000     0.0660
-vdw         428               2.5000     0.0300
-vdw         429               3.5500     0.0700
-vdw         430               3.5500     0.0700
-vdw         431               3.5000     0.0660
-vdw         432               3.5000     0.0660
-vdw         433               3.5000     0.0660
-vdw         434               3.5500     0.2500
-vdw         435               2.9600     0.1700
-vdw         436               3.5600     0.3950
-vdw         437               3.5600     0.3950
-vdw         438               2.9300     0.2800
-vdw         439               3.5000     0.0660
-vdw         440               3.5000     0.0660
-vdw         441               3.5500     0.0700
-vdw         442               3.5500     0.0700
-vdw         443               3.5500     0.0700
-vdw         444               3.2500     0.1700
-vdw         445               0.0000     0.0000
-vdw         446               3.5000     0.0660
-vdw         447               3.5500     0.0700
-vdw         448               3.5500     0.0700
-vdw         449               3.5500     0.0700
-vdw         450               3.5500     0.0700
-vdw         451               3.5500     0.0700
-vdw         452               3.2500     0.1700
-vdw         453               3.2500     0.1700
-vdw         454               0.0000     0.0000
-vdw         455               3.5500     0.0700
-vdw         456               3.5000     0.0660
-vdw         457               3.5000     0.0660
-vdw         458               3.5500     0.0760
-vdw         459               3.5500     0.0760
-vdw         460               3.5500     0.0700
-vdw         461               3.2500     0.1700
-vdw         462               3.5500     0.0700
-vdw         463               3.5500     0.0700
-vdw         464               3.5500     0.0700
-vdw         465               2.4200     0.0300
-vdw         466               2.4200     0.0300
-vdw         467               2.4200     0.0300
-vdw         468               3.2500     0.1700
-vdw         469               3.5500     0.0700
-vdw         470               2.4200     0.0300
-vdw         471               3.2500     0.1700
-vdw         472               3.5500     0.0700
-vdw         473               3.5500     0.0700
-vdw         474               3.5500     0.0700
-vdw         475               2.4200     0.0300
-vdw         476               2.4200     0.0300
-vdw         477               2.4200     0.0300
-vdw         478               3.2500     0.1700
-vdw         479               3.5500     0.0700
-vdw         480               3.5500     0.0700
-vdw         481               2.4200     0.0300
-vdw         482               2.4200     0.0300
-vdw         483               3.2500     0.1700
-vdw         484               3.5500     0.0700
-vdw         485               3.5500     0.0700
-vdw         486               0.0000     0.0000
-vdw         487               2.4200     0.0300
-vdw         488               2.4200     0.0300
-vdw         489               3.2500     0.1700
-vdw         490               3.2500     0.1700
-vdw         491               3.5500     0.0700
-vdw         492               3.5500     0.0700
-vdw         493               3.5500     0.0700
-vdw         494               0.0000     0.0000
-vdw         495               2.4200     0.0300
-vdw         496               2.4200     0.0300
-vdw         497               2.4200     0.0300
-vdw         498               3.2500     0.1700
-vdw         499               3.5500     0.0700
-vdw         500               3.2500     0.1700
-vdw         501               3.5500     0.0700
-vdw         502               3.5500     0.0700
-vdw         503               0.0000     0.0000
-vdw         504               2.4200     0.0300
-vdw         505               2.4200     0.0300
-vdw         506               2.4200     0.0300
-vdw         507               2.9000     0.1400
-vdw         508               3.5500     0.0700
-vdw         509               3.5500     0.0760
-vdw         510               2.4200     0.0300
-vdw         511               2.4200     0.0300
-vdw         512               2.9000     0.1400
-vdw         513               3.5500     0.0700
-vdw         514               3.2500     0.1700
-vdw         515               3.5500     0.0700
-vdw         516               3.5500     0.0700
-vdw         517               2.4200     0.0300
-vdw         518               2.4200     0.0300
-vdw         519               2.4200     0.0300
-vdw         520               2.9000     0.1400
-vdw         521               3.2500     0.1700
-vdw         522               3.5500     0.0700
-vdw         523               3.5500     0.0700
-vdw         524               3.5500     0.0700
-vdw         525               2.4200     0.0300
-vdw         526               2.4200     0.0300
-vdw         527               2.4200     0.0300
-vdw         528               3.2500     0.1700
-vdw         529               3.5500     0.0700
-vdw         530               3.5500     0.0700
-vdw         531               3.5500     0.0700
-vdw         532               3.5500     0.0700
-vdw         533               3.5500     0.0700
-vdw         534               3.5500     0.0700
-vdw         535               3.5500     0.0700
-vdw         536               3.5500     0.0700
-vdw         537               0.0000     0.0000
-vdw         538               2.4200     0.0300
-vdw         539               2.4200     0.0300
-vdw         540               2.4200     0.0300
-vdw         541               2.4200     0.0300
-vdw         542               2.4200     0.0300
-vdw         543               2.4200     0.0300
-vdw         544               3.2500     0.1700
-vdw         545               3.5500     0.0700
-vdw         546               3.5500     0.0700
-vdw         547               3.5500     0.0700
-vdw         548               3.5500     0.0700
-vdw         549               3.5500     0.0700
-vdw         550               3.5500     0.0700
-vdw         551               3.5500     0.0700
-vdw         552               3.5500     0.0700
-vdw         553               3.5500     0.0700
-vdw         554               2.4200     0.0300
-vdw         555               2.4200     0.0300
-vdw         556               2.4200     0.0300
-vdw         557               2.4200     0.0300
-vdw         558               2.4200     0.0300
-vdw         559               2.4200     0.0300
-vdw         560               2.4200     0.0300
-vdw         561               3.2500     0.1700
-vdw         562               3.5500     0.0700
-vdw         563               3.2500     0.1700
-vdw         564               3.5500     0.0700
-vdw         565               3.5500     0.0700
-vdw         566               3.5500     0.0700
-vdw         567               3.2500     0.1700
-vdw         568               3.5500     0.0700
-vdw         569               3.2500     0.1700
-vdw         570               2.4200     0.0300
-vdw         571               2.4200     0.0300
-vdw         572               2.4200     0.0300
-vdw         573               0.0000     0.0000
-vdw         574               3.5500     0.2500
-vdw         575               3.5500     0.0700
-vdw         576               3.2500     0.1700
-vdw         577               3.5500     0.0700
-vdw         578               3.5500     0.0700
-vdw         579               2.4200     0.0300
-vdw         580               2.4200     0.0300
-vdw         581               2.4200     0.0300
-vdw         582               3.2500     0.1700
-vdw         583               3.5500     0.0700
-vdw         584               2.4200     0.0300
-vdw         585               3.5500     0.0700
-vdw         586               3.5000     0.0660
-vdw         587               3.2500     0.1700
-vdw         588               3.5500     0.0700
-vdw         589               3.5500     0.0700
-vdw         590               3.5500     0.0700
-vdw         591               3.5500     0.0700
-vdw         592               3.5500     0.0700
-vdw         593               3.5500     0.0700
-vdw         594               2.4200     0.0300
-vdw         595               2.4200     0.0300
-vdw         596               2.4200     0.0300
-vdw         597               2.4200     0.0300
-vdw         598               3.2500     0.1700
-vdw         599               3.5500     0.0700
-vdw         600               3.2500     0.1700
-vdw         601               3.5500     0.0700
-vdw         602               3.5500     0.0700
-vdw         603               3.5000     0.0660
-vdw         604               2.4200     0.0300
-vdw         605               2.4200     0.0300
-vdw         606               2.4200     0.0300
-vdw         607               2.5000     0.0300
-vdw         608               3.5000     0.0660
-vdw         609               3.5000     0.0660
-vdw         610               3.5000     0.0660
-vdw         611               3.5000     0.0660
-vdw         612               3.5000     0.0660
-vdw         613               3.5000     0.0660
-vdw         614               3.5000     0.0660
-vdw         615               3.5000     0.0660
-vdw         616               3.5000     0.0660
-vdw         617               3.5000     0.0660
-vdw         618               3.5000     0.0660
-vdw         619               3.5000     0.0660
-vdw         620               3.5000     0.0660
-vdw         621               3.5000     0.0660
-vdw         622               3.5000     0.0660
-vdw         623               3.5500     0.2500
-vdw         624               0.0000     0.0000
-vdw         625               3.5500     0.0700
-vdw         626               3.7500     0.1050
-vdw         627               3.2500     0.1700
-vdw         628               3.5000     0.0660
-vdw         629               3.5000     0.0660
-vdw         630               3.5000     0.0660
-vdw         631               3.5500     0.0700
-vdw         632               3.5500     0.0700
-vdw         633               3.5500     0.0700
-vdw         634               3.5500     0.0700
-vdw         635               3.5500     0.0700
-vdw         636               3.5500     0.0700
-vdw         637               3.5500     0.2500
-vdw         638               3.4730     0.0540
-vdw         639               3.3000     0.0500
-vdw         640               3.3000     0.0500
-vdw         641               3.5500     0.0760
-vdw         642               3.5000     0.0660
-vdw         643               2.5000     0.0300
-vdw         644               3.7500     0.0600
-vdw         645               3.4730     0.0540
-vdw         646               3.3000     0.0500
-vdw         647               3.3000     0.0500
-vdw         648               2.9500     0.0400
-vdw         649               3.5500     0.0760
-vdw         650               3.4000     0.3000
-vdw         651               2.4200     0.0300
-vdw         652               3.5000     0.0660
-vdw         653               3.5000     0.0660
-vdw         654               3.5000     0.0660
-vdw         655               3.5500     0.0700
-vdw         656               2.4200     0.0300
-vdw         657               3.5500     0.0700
-vdw         658               2.4200     0.0300
-vdw         659               3.5500     0.0700
-vdw         660               2.8500     0.0610
-vdw         661               3.5500     0.0700
-vdw         662               2.8500     0.0610
-vdw         663               3.4700     0.4700
-vdw         664               3.9050     0.1180
-vdw         665               3.5500     0.0700
-vdw         666               3.2500     0.0620
-vdw         667               2.9400     0.0610
-vdw         668               3.5500     0.0700
-vdw         669               2.8500     0.0610
-vdw         670               3.5500     0.0700
-vdw         671               3.4700     0.4700
-vdw         672               3.5500     0.0700
-vdw         673               3.7500     0.6000
-vdw         674               3.5000     0.0660
-vdw         675               3.5500     0.2500
-vdw         676               3.5500     0.0700
-vdw         677               3.5500     0.0700
-vdw         678               3.5500     0.0700
-vdw         679               3.5500     0.0700
-vdw         680               3.5500     0.0700
-vdw         681               2.4200     0.0300
-vdw         682               2.4200     0.0300
-vdw         683               3.5500     0.0500
-vdw         684               3.2500     0.1700
-vdw         685               0.0000     0.0000
-vdw         686               0.0000     0.0000
-vdw         687               2.4200     0.0300
-vdw         688               3.5000     0.0660
-vdw         689               3.5000     0.0660
-vdw         690               3.2500     0.1700
-vdw         691               3.2500     0.1700
-vdw         692               3.2500     0.1700
-vdw         693               3.5500     0.0500
-vdw         694               3.2000     0.1700
-vdw         695               3.3000     0.0660
-vdw         696               3.3000     0.0660
-vdw         697               3.3000     0.0660
-vdw         698               3.3000     0.0660
-vdw         699               3.3000     0.0660
-vdw         700               2.5000     0.0150
-vdw         701               3.2500     0.1200
-vdw         702               2.9600     0.1700
-vdw         703               3.5000     0.0660
-vdw         704               2.5000     0.0150
-vdw         705               3.5000     0.0660
-vdw         706               3.5000     0.0660
-vdw         707               3.5000     0.0660
-vdw         708               3.2500     0.1200
-vdw         709               3.5500     0.0700
-vdw         710               3.3000     0.0660
-vdw         711               3.2500     0.1700
-vdw         712               2.9600     0.2100
-vdw         713               3.7500     0.1050
-vdw         714               3.0000     0.1700
-vdw         715               3.5000     0.0660
-vdw         716               3.5000     0.0660
-vdw         717               3.5000     0.0660
-vdw         718               2.4200     0.0150
-vdw         719               2.4200     0.0150
-vdw         720               2.4200     0.0150
-vdw         721               2.9000     0.1400
-vdw         722               3.7400     0.2000
-vdw         723               3.5000     0.0660
-vdw         724               3.5000     0.0660
-vdw         725               2.5000     0.0300
-vdw         726               3.7400     0.2000
-vdw         727               3.1181     0.0610
-vdw         728               3.1500     0.1700
-vdw         729               2.8600     0.2100
-vdw         730               3.3000     0.1700
-vdw         731               3.3000     0.1700
-vdw         732               3.3000     0.1700
-vdw         733               3.5000     0.0660
-vdw         734               3.5000     0.0660
-vdw         735               3.5000     0.0660
-vdw         736               3.5000     0.0660
-vdw         737               3.5000     0.0660
-vdw         738               3.5000     0.0660
-vdw         739               0.0000     0.0000
-vdw         740               0.0000     0.0000
-vdw         741               2.5000     0.0150
-vdw         742               3.5000     0.0660
-vdw         743               3.5000     0.0660
-vdw         744               3.5000     0.0660
-vdw         745               3.5000     0.0660
-vdw         746               3.5500     0.0700
-vdw         747               3.5500     0.0700
-vdw         748               3.5500     0.0700
-vdw         749               3.5000     0.0660
-vdw         750               3.5000     0.0660
-vdw         751               3.5000     0.0660
-vdw         752               3.5000     0.0660
-vdw         753               3.5000     0.0660
-vdw         754               3.5000     0.0660
-vdw         755               3.3000     0.0860
-vdw         756               2.4200     0.0150
-vdw         757               3.3000     0.2100
-vdw         758               3.3000     0.1350
-vdw         759               3.3000     0.1000
-vdw         760               2.5000     0.0150
-vdw         761               3.5000     0.0660
-vdw         762               3.5000     0.0660
-vdw         763               3.5000     0.0660
-vdw         764               3.1200     0.1700
-vdw         765               0.0000     0.0000
-vdw         766               3.2500     0.1700
-vdw         767               3.2500     0.1700
-vdw         768               3.2500     0.1700
-vdw         769               3.3000     0.2100
-vdw         770               3.2500     0.1700
-vdw         771               0.0000     0.0000
-vdw         772               3.5000     0.0660
-vdw         773               3.5000     0.0660
-vdw         774               3.5000     0.0660
-vdw         775               3.5000     0.0660
-vdw         776               3.5500     0.0700
-vdw         777               3.5500     0.0760
-vdw         778               3.5500     0.0700
-vdw         779               3.5500     0.0700
-vdw         780               2.5000     0.0300
-vdw         781               3.5000     0.0660
-vdw         782               3.7500     0.1050
-vdw         783               3.2500     0.1700
-vdw         784               2.9600     0.2100
-vdw         785               0.0000     0.0000
-vdw         786               2.9400     0.0610
-vdw         787               3.5000     0.0660
-vdw         788               2.5000     0.0300
-vdw         789               3.5000     0.0660
-vdw         790               3.5000     0.0660
-vdw         791               3.5000     0.0660
-vdw         792               3.5000     0.0660
-vdw         793               3.5000     0.0660
-vdw         794               3.5000     0.0970
-vdw         795               2.9500     0.0530
-vdw         796               3.2500     0.0620
-vdw         797               2.5000     0.0300
-vdw         798               3.5000     0.0660
-vdw         799               3.5000     0.0660
-vdw         800               3.4000     0.3000
-vdw         801               3.5000     0.0660
-vdw         802               2.5000     0.0300
-vdw         803               3.5000     0.0660
-vdw         804               3.5000     0.0660
-vdw         805               3.4700     0.4700
-vdw         806               3.5000     0.0660
-vdw         807               2.5000     0.0300
-vdw         808               3.5000     0.0660
-vdw         809               3.5000     0.0660
-vdw         810               2.9400     0.0610
-vdw         811               3.4000     0.3000
-vdw         812               3.4700     0.4700
-vdw         813               3.5500     0.0700
-vdw         814               2.9000     0.1400
-vdw         815               3.5000     0.0660
-vdw         816               2.9000     0.0600
-vdw         817               3.2500     0.1700
-vdw         818               3.5500     0.0700
-vdw         819               3.5000     0.0660
-vdw         820               3.7500     0.1050
-vdw         821               3.7500     0.1050
-vdw         822               2.9600     0.2100
-vdw         823               3.2500     0.1700
-vdw         824               0.0000     0.0000
-vdw         825               3.1200     0.1700
-vdw         826               0.0000     0.0000
-vdw         827               3.5000     0.0660
-vdw         828               3.5000     0.0660
-vdw         829               3.5500     0.0700
-vdw         830               3.5500     0.0700
-vdw         831               3.5500     0.0700
-vdw         832               3.5500     0.0700
-vdw         833               3.5500     0.0700
-vdw         834               1.9600     0.0125
-vdw         835               3.5000     0.0660
-vdw         836               3.5000     0.0660
-vdw         837               3.5000     0.0660
-vdw         838               3.7500     0.6000
-vdw         839               2.5000     0.0300
-vdw         840               3.2500     0.1700
-vdw         841               3.5500     0.0700
-vdw         842               3.5500     0.0700
-vdw         843               3.2500     0.1700
-vdw         844               3.5500     0.0700
-vdw         845               3.7500     0.1050
-vdw         846               2.9600     0.2100
-vdw         847               3.2500     0.1700
-vdw         848               3.5000     0.0660
-vdw         849               3.5000     0.0660
-vdw         850               3.5000     0.0660
-vdw         851               3.5000     0.0660
-vdw         852               2.4200     0.0150
-vdw         853               3.7500     0.1050
-vdw         854               2.9600     0.2100
-vdw         855               2.4200     0.0150
-vdw         856               3.5000     0.0660
-vdw         857               3.5000     0.0660
-vdw         858               3.5000     0.0660
-vdw         859               3.5000     0.0660
-vdw         860               3.5000     0.0660
-vdw         861               3.5000     0.0660
-vdw         862               3.5000     0.0660
-vdw         863               3.5000     0.0660
-vdw         864               3.5000     0.0660
-vdw         865               3.5000     0.0660
-vdw         866               4.0000     0.1000
-vdw         867               4.0000     0.1000
-vdw         868               4.0000     0.1000
-vdw         869               4.0000     0.1000
-vdw         870               2.5000     0.0300
-vdw         871               3.5000     0.0660
-vdw         872               3.5000     0.0660
-vdw         873               3.5000     0.0660
-vdw         874               3.5000     0.0660
-vdw         875               3.0800     0.7200
-vdw         876               4.1800     0.11779
-vdw         877               4.5100     0.0900
-vdw         878               5.1500     0.0700
-vdw         879               2.7000     0.018279
-vdw         880               3.3500     0.002772
-vdw         881               4.0600     0.000328
-vdw         882               4.3200     0.000171
-vdw         883               4.8200     0.000081
-vdw         884               2.9100     0.875044
-vdw         885               3.4700     0.449657
-vdw         886               3.8200     0.118226
-vdw         887               4.1800     0.047096
-vdw         888               3.5000     0.0660
-vdw         889               3.5000     0.0660
-vdw         890               3.5000     0.0660
-vdw         891               3.5000     0.0660
-vdw         892               2.5000     0.0300
-vdw         893               3.2500     0.1700
-vdw         894               3.5500     0.0700
-vdw         895               3.2500     0.1700
-vdw         896               3.5500     0.0700
-vdw         897               3.5500     0.0760
-vdw         898               3.5500     0.0760
-vdw         899               2.4200     0.0300
-vdw         900               3.3000     0.0860
-vdw         901               3.3000     0.0860
-vdw         902               3.3000     0.0860
-vdw         903               3.3000     0.0860
-vdw         904               3.3000     0.0860
-vdw         905               2.9600     0.2100
-vdw         906               3.5000     0.0660
-
-
-      ##################################
-      ##                              ##
-      ##  Bond Stretching Parameters  ##
-      ##                              ##
-      ##################################
-
-
-bond          1    2          367.00     1.3800
-bond          1    3          420.00     1.3570
-bond          1   13          367.00     1.3600
-bond          1   19          450.00     1.2790
-bond          1   25          300.00     0.3000
-bond          1   47          420.00     1.3400
-bond          1   48          420.00     1.3540
-bond          1   82          420.00     1.3540
-bond          1   83          420.00     1.3540
-bond          1   84          420.00     1.3540
-bond          1   87          420.00     1.3540
-bond          1   88          420.00     1.3540
-bond          1  108          461.00     1.5700
-bond          2    2          260.00     1.5260
-bond          2    3          317.00     1.5220
-bond          2    5          386.00     1.4250
-bond          2    6          260.00     1.5260
-bond          2   10          260.00     1.5260
-bond          2   11          317.00     1.5000
-bond          2   12          317.00     1.5100
-bond          2   13          260.00     1.5260
-bond          2   14          317.00     1.5000
-bond          2   15          222.00     1.8100
-bond          2   16          222.00     1.8100
-bond          2   20          320.00     1.4250
-bond          2   24          337.00     1.4490
-bond          2   44          382.00     1.4480
-bond          2   48          317.00     1.5100
-bond          2   51          260.00     1.5260
-bond          2   53          367.00     1.4710
-bond          2   55          337.00     1.4630
-bond          2   80          317.00     1.4950
-bond          3    3          350.00     1.5100
-bond          3    4          570.00     1.2290
-bond          3    5          450.00     1.3640
-bond          3    6          317.00     1.5220
-bond          3   10          317.00     1.5220
-bond          3   12          469.00     1.4000
-bond          3   13          317.00     1.5220
-bond          3   19          400.00     1.4440
-bond          3   20          214.00     1.3270
-bond          3   21          300.00     1.7900
-bond          3   24          490.00     1.3350
-bond          3   44          317.00     1.5220
-bond          3   46          340.00     1.0900
-bond          3   47          410.00     1.4440
-bond          3   48          400.00     1.4900
-bond          3   50          385.00     1.4600
-bond          3   52          656.00     1.2500
-bond          3   56          457.00     1.3580
-bond          3   57          418.00     1.3880
-bond          3   60          447.00     1.4190
-bond          3   65          300.00     1.9800
-bond          3   84          400.00     1.4900
-bond          3   86          385.00     1.4600
-bond          3  105          424.00     1.3830
-bond          3  107          490.00     1.3350
-bond          4   25          553.00     0.3000
-bond          4   64          525.00     1.4800
-bond          4   89          570.00     1.2290
-bond          4  110          700.00     1.1710
-bond          5    6          386.00     1.4250
-bond          5    7          553.00     0.9450
-bond          5   10          386.00     1.4250
-bond          5   13          320.00     1.4100
-bond          5   20          250.00     1.4700
-bond          5   24          400.00     1.3800
-bond          5   25          340.00     0.3000
-bond          5   44          320.00     1.4500
-bond          5   47          450.00     1.3700
-bond          5   48          450.00     1.3640
-bond          5   51          320.00     1.3800
-bond          5   64          230.00     1.6100
-bond          5   79          450.00     1.6700
-bond          5  106           94.00     1.8000
-bond          5  108          374.00     1.6400
-bond          6    6          260.00     1.5260
-bond          6   10          260.00     1.5260
-bond          6   11          317.00     1.5000
-bond          6   13          260.00     1.5260
-bond          6   14          317.00     1.5000
-bond          6   15          222.00     1.8100
-bond          6   16          222.00     1.8100
-bond          6   20          320.00     1.4250
-bond          6   24          337.00     1.4490
-bond          6   44          382.00     1.4480
-bond          6   47          317.00     1.5100
-bond          6   51          260.00     1.5260
-bond          6   53          367.00     1.4710
-bond          6   55          337.00     1.4630
-bond          6   79          222.00     1.8100
-bond          6  105          337.00     1.4750
-bond          7   20          553.00     0.9450
-bond          7   25          340.00     0.1000
-bond          9    9          530.00     1.3400
-bond          9   11          530.00     1.3400
-bond          9   14          530.00     1.3400
-bond         10   10          260.00     1.5260
-bond         10   11          317.00     1.5000
-bond         10   14          317.00     1.5000
-bond         10   20          320.00     1.4250
-bond         10   24          337.00     1.4490
-bond         10   44          382.00     1.4480
-bond         10  105          337.00     1.4750
-bond         11   11          530.00     1.3400
-bond         11   13          317.00     1.5000
-bond         11   14          530.00     1.3400
-bond         11   79          222.00     1.7600
-bond         12   12          469.00     1.4000
-bond         12   48          469.00     1.4000
-bond         12   60          469.00     1.4000
-bond         12   81          469.00     1.4000
-bond         13   13          268.00     1.5290
-bond         13   14          317.00     1.5000
-bond         13   15          222.00     1.8100
-bond         13   16          222.00     1.8100
-bond         13   18          390.00     1.4300
-bond         13   19          390.00     1.4700
-bond         13   20          320.00     1.4100
-bond         13   21          245.00     1.7810
-bond         13   22          340.00     1.7900
-bond         13   24          337.00     1.4490
-bond         13   25          340.00     0.3000
-bond         13   44          382.00     1.4480
-bond         13   46          340.00     1.0900
-bond         13   47          317.00     1.5100
-bond         13   48          317.00     1.5100
-bond         13   50          317.00     1.5100
-bond         13   51          268.00     1.5290
-bond         13   53          367.00     1.4710
-bond         13   55          337.00     1.4630
-bond         13   56          337.00     1.4490
-bond         13   57          337.00     1.4750
-bond         13   60          317.00     1.5100
-bond         13   64          212.00     1.8430
-bond         13   65          245.00     1.9450
-bond         13   66          200.00     2.1900
-bond         13   79          340.00     1.7700
-bond         13   80          317.00     1.4950
-bond         13   83          317.00     1.5040
-bond         13   84          317.00     1.5040
-bond         13   85          317.00     1.5040
-bond         13   87          317.00     1.4950
-bond         13   90          337.00     1.4490
-bond         13   91          280.00     1.5100
-bond         13   95          532.80     1.4600
-bond         13  101          382.00     1.4480
-bond         13  102          375.00     1.4900
-bond         13  104          212.00     1.8200
-bond         13  105          337.00     1.4750
-bond         13  107          337.00     1.4490
-bond         13  108          187.00     1.8600
-bond         13  109          317.00     1.5100
-bond         14   14          530.00     1.3400
-bond         15   17          274.00     1.3360
-bond         15   48          250.00     1.7400
-bond         16   16          166.00     2.0380
-bond         16   19          300.00     1.6850
-bond         16   24          250.00     1.7300
-bond         16   25          340.00     0.5000
-bond         16   47          250.00     1.7600
-bond         16   48          250.00     1.7600
-bond         16   61          250.00     1.7300
-bond         16   82          250.00     1.7600
-bond         16   84          250.00     1.7400
-bond         16   91          222.00     1.8100
-bond         16  108          144.00     2.1500
-bond         17   25          340.00     0.1000
-bond         18   18          550.00     1.1200
-bond         18   19          650.00     1.1570
-bond         18   48          400.00     1.4100
-bond         18   56          550.00     1.2400
-bond         19   19         1150.00     1.2100
-bond         19   21          330.00     1.6370
-bond         19   46          420.00     1.0800
-bond         19   47          400.00     1.4260
-bond         19   48          400.00     1.4510
-bond         19   50          400.00     1.4260
-bond         19   65          330.00     1.7840
-bond         19   88          400.00     1.4510
-bond         19   91          400.00     1.4510
-bond         20   20          250.00     1.4700
-bond         20   21          200.00     1.6900
-bond         20   24          320.00     1.4500
-bond         20   25          340.00     0.3000
-bond         20   44          320.00     1.4500
-bond         20   47          450.00     1.3700
-bond         20   48          450.00     1.3640
-bond         20   51          320.00     1.3800
-bond         20   60          340.00     1.3600
-bond         20   61          462.00     1.3990
-bond         20   64          230.00     1.6100
-bond         20   82          462.00     1.3570
-bond         20   84          340.00     1.3600
-bond         20  108          374.00     1.6400
-bond         21   25          300.00     0.3000
-bond         21   47          300.00     1.7250
-bond         21   48          300.00     1.7250
-bond         21   82          300.00     1.7250
-bond         21   83          300.00     1.7250
-bond         21   84          300.00     1.7250
-bond         21   87          300.00     1.7250
-bond         21   88          300.00     1.7250
-bond         21  108          223.00     2.0200
-bond         22   23          700.00     1.5300
-bond         22   25          340.00     0.5000
-bond         23   25          340.00     0.3000
-bond         23   79          700.00     1.4400
-bond         24   25          367.00     0.3000
-bond         24   45          434.00     1.0100
-bond         24   48          427.00     1.3810
-bond         24   59          427.00     1.3810
-bond         24   79          434.00     1.6700
-bond         24   84          427.00     1.3810
-bond         24   88          427.00     1.3810
-bond         24   91          337.00     1.4490
-bond         24  103          500.00     1.2700
-bond         24  106           40.00     2.0500
-bond         25   25          340.00     0.3000
-bond         25   44          340.00     0.3000
-bond         25   45          340.00     0.1000
-bond         25   46          340.00     0.3000
-bond         25   47          340.00     0.3000
-bond         25   48          367.00     0.3000
-bond         25   49          340.00     0.3000
-bond         25   53          340.00     0.3000
-bond         25   56          367.00     0.3000
-bond         25   61          367.00     0.3000
-bond         25   65          300.00     0.3000
-bond         25  103          340.00     0.1000
-bond         31   32          600.00     0.9572
-bond         31   33          900.00     0.1500
-bond         31  106           40.00     2.0500
-bond         34   35          529.60     0.9572
-bond         36   37          600.00     0.9572
-bond         36   38          900.00     0.1750
-bond         39   40          600.00     0.9572
-bond         39   41          900.00     0.7000
-bond         42   43          600.00     1.0000
-bond         44   44          350.00     1.4450
-bond         44   45          434.00     1.0100
-bond         44   48          481.00     1.3400
-bond         44   79          340.00     1.7700
-bond         44   91          382.00     1.4480
-bond         44  108          266.00     1.7400
-bond         45   53          434.00     1.0100
-bond         45   55          434.00     1.0100
-bond         45   56          434.00     1.0100
-bond         45   57          434.00     1.0100
-bond         45  101          434.00     1.0100
-bond         45  105          434.00     1.0100
-bond         45  108          166.00     1.4800
-bond         46   47          340.00     1.0800
-bond         46   50          340.00     1.0800
-bond         46   51          340.00     1.0900
-bond         46   80          340.00     1.0800
-bond         46   91          340.00     1.0880
-bond         46   95          532.80     1.0840
-bond         46  108          166.00     1.4800
-bond         46  109          340.00     1.0800
-bond         47   47          549.00     1.3400
-bond         47   48          427.00     1.4330
-bond         47   50          549.00     1.3400
-bond         47   57          448.00     1.3650
-bond         47   58          367.00     1.0800
-bond         47   65          300.00     1.9000
-bond         47   66          250.00     2.0800
-bond         47   86          385.00     1.4600
-bond         47   91          317.00     1.5100
-bond         47  105          448.00     1.3650
-bond         47  110          700.00     1.3050
-bond         48   48          469.00     1.4000
-bond         48   49          367.00     1.0800
-bond         48   50          427.00     1.4330
-bond         48   53          400.00     1.4500
-bond         48   55          481.00     1.3400
-bond         48   56          483.00     1.3390
-bond         48   57          427.00     1.3810
-bond         48   60          469.00     1.4040
-bond         48   61          414.00     1.3910
-bond         48   64          220.00     1.7800
-bond         48   65          300.00     1.8700
-bond         48   66          250.00     2.0800
-bond         48   79          340.00     1.7700
-bond         48   81          469.00     1.4000
-bond         48   84          546.00     1.3670
-bond         48   86          469.00     1.4000
-bond         48   88          469.00     1.4210
-bond         48   91          317.00     1.4900
-bond         48  101          382.00     1.3850
-bond         48  102          400.00     1.4600
-bond         48  109          427.00     1.4330
-bond         49   59          367.00     1.0800
-bond         49   62          340.00     1.0800
-bond         49   82          367.00     1.0800
-bond         49   83          367.00     1.0800
-bond         49   84          367.00     1.0800
-bond         49   85          367.00     1.0800
-bond         49   87          367.00     1.0800
-bond         49   88          367.00     1.0800
-bond         50   50          385.00     1.4600
-bond         50   56          457.00     1.2900
-bond         50   84          549.00     1.3650
-bond         50  109          385.00     1.4600
-bond         51  105          337.00     1.4750
-bond         52   64          525.00     1.4800
-bond         53   54          434.00     1.0100
-bond         54   55          434.00     1.0100
-bond         55   59          481.00     1.3400
-bond         55   82          481.00     1.3400
-bond         56   56          500.00     1.3200
-bond         56   59          502.00     1.3240
-bond         56   60          461.00     1.3540
-bond         56   82          461.00     1.3540
-bond         56   86          483.00     1.3390
-bond         56  103          550.00     1.2100
-bond         56  109          457.00     1.2900
-bond         57   60          436.00     1.3740
-bond         57   61          400.00     1.3490
-bond         57   62          440.00     1.3710
-bond         57   81          428.00     1.3800
-bond         57   82          477.00     1.3430
-bond         57   84          427.00     1.3810
-bond         57   85          427.00     1.3810
-bond         57   86          385.00     1.4400
-bond         58   83          367.00     1.0800
-bond         58   84          367.00     1.0800
-bond         59   63          367.00     1.0800
-bond         60   60          520.00     1.3700
-bond         60   61          414.00     1.3910
-bond         60   80          388.00     1.4590
-bond         60   81          447.00     1.4190
-bond         60   87          469.00     1.4240
-bond         60  105          436.00     1.3740
-bond         61   61          400.00     1.2800
-bond         61   62          529.00     1.3040
-bond         61   82          488.00     1.3350
-bond         61   83          410.00     1.3940
-bond         61   84          410.00     1.3940
-bond         61   88          410.00     1.3200
-bond         62   63          367.00     1.0800
-bond         62  105          440.00     1.3710
-bond         63   82          367.00     1.0800
-bond         64  108          108.00     2.2500
-bond         65   82          300.00     1.8700
-bond         65   83          300.00     1.8700
-bond         65   84          300.00     1.8700
-bond         65   87          300.00     1.8700
-bond         65   88          300.00     1.8700
-bond         65  108          151.00     2.1900
-bond         66   82          250.00     2.0800
-bond         66   83          250.00     2.0800
-bond         66   84          250.00     2.0800
-bond         66   87          250.00     2.0800
-bond         66   88          250.00     2.0800
-bond         66  108          108.00     2.4400
-bond         77   78          500.00     1.8000
-bond         80   84          546.00     1.3520
-bond         82   86          385.00     1.4600
-bond         82   87          520.00     1.3700
-bond         83   84          520.00     1.3700
-bond         83   86          385.00     1.4600
-bond         84   84          512.00     1.3750
-bond         84   86          385.00     1.4600
-bond         84   87          546.00     1.3670
-bond         84   88          520.00     1.3700
-bond         85   85          520.00     1.3700
-bond         86   86          385.00     1.4600
-bond         86   87          385.00     1.4600
-bond         86   88          385.00     1.4600
-bond         87   87          469.00     1.4240
-bond         87   88          469.00     1.4240
-bond         89   90          490.00     1.3350
-bond         89   91          317.00     1.5220
-bond         90   91          337.00     1.4490
-bond         91   91          260.00     1.5200
-bond        102  103          550.00     1.2250
-bond        108  108           94.00     2.3200
-bond        109  109          549.00     1.3450
-
-
-      ################################
-      ##                            ##
-      ##  Angle Bending Parameters  ##
-      ##                            ##
-      ################################
-
-
-angle        25    1   25      33.00     109.47
-angle         1    2    2      50.00     109.50
-angle         2    2    2      63.00     112.40
-angle         2    2    3      63.00     112.40
-angle         2    2    5      80.00     109.50
-angle         2    2    6      63.00     112.40
-angle         6    2    6      63.00     112.40
-angle         5    2    6      80.00     109.50
-angle         2    2   10      63.00     112.40
-angle         3    2   10      63.00     112.40
-angle         6    2   10      63.00     112.40
-angle        10    2   10      63.00     112.40
-angle         5    2   10      80.00     109.50
-angle        10    2   12      63.00     114.00
-angle         6    2   13      63.00     112.40
-angle        10    2   15      50.00     108.60
-angle         2    2   16      50.00     114.70
-angle        10    2   16      50.00     114.70
-angle         2    2   20      80.00     109.50
-angle         6    2   20      80.00     109.50
-angle        10    2   20      80.00     109.50
-angle         3    2   24      80.00     110.30
-angle         2    2   24      80.00     111.20
-angle         2    2   44      56.20     109.47
-angle         6    2   44      56.20     109.47
-angle        10    2   44      56.20     109.47
-angle        13    2   44      56.20     109.47
-angle         3    2   44      80.00     111.20
-angle         2    2   48      63.00     112.40
-angle        10    2   48      63.00     114.00
-angle         2    2   51      63.00     112.40
-angle         6    2   51      63.00     112.40
-angle         2    2   53      80.00     111.20
-angle         2    2   55      80.00     111.20
-angle        10    2   80      63.00     115.60
-angle         2    3    4      80.00     120.40
-angle         1    3    4      80.00     121.00
-angle         3    3    4      80.00     121.40
-angle         4    3    4      80.00     126.00
-angle         4    3    5      80.00     121.00
-angle         4    3    6      80.00     120.40
-angle         5    3   10      70.00     115.00
-angle         4    3   10      80.00     120.40
-angle         5    3   12      70.00     120.00
-angle        12    3   12      85.00     120.00
-angle         5    3   13      70.00     108.00
-angle        13    3   13      70.00     116.00
-angle         1    3   13      80.00     111.00
-angle         3    3   13      80.00     117.20
-angle         4    3   13      80.00     120.40
-angle        10    3   20      81.00     111.40
-angle        13    3   20      81.00     111.40
-angle         4    3   20      83.00     123.40
-angle        13    3   21      75.00     109.00
-angle         4    3   21      75.00     119.00
-angle        24    3   24      70.00     114.20
-angle         2    3   24      70.00     116.60
-angle         3    3   24      70.00     116.60
-angle         6    3   24      70.00     116.60
-angle        10    3   24      70.00     116.60
-angle        13    3   24      70.00     116.60
-angle         4    3   24      80.00     122.90
-angle        20    3   24      81.00     111.40
-angle        13    3   44      70.00     116.00
-angle         4    3   44      80.00     120.40
-angle        13    3   46      35.00     115.00
-angle        46    3   46      35.00     115.00
-angle         4    3   46      35.00     123.00
-angle        24    3   46      40.00     114.00
-angle         5    3   46      40.00     115.00
-angle        20    3   46      40.00     115.00
-angle        24    3   47      70.00     115.50
-angle         4    3   47      80.00     125.30
-angle        46    3   48      35.00     115.00
-angle        24    3   48      70.00     115.50
-angle        13    3   48      70.00     116.00
-angle         5    3   48      70.00     120.00
-angle         4    3   48      80.00     120.40
-angle        20    3   48      81.00     111.40
-angle        48    3   48      85.00     120.00
-angle        13    3   50      70.00     116.00
-angle        46    3   50      80.00     116.00
-angle         4    3   50      80.00     124.00
-angle        10    3   52      65.00     117.00
-angle         2    3   52      70.00     117.00
-angle         6    3   52      70.00     117.00
-angle        13    3   52      70.00     117.00
-angle        48    3   52      70.00     117.00
-angle         4    3   52      80.00     126.00
-angle        52    3   52      80.00     126.00
-angle        46    3   56      35.00     116.00
-angle        46    3   56      35.00     122.00
-angle         4    3   56      80.00     122.50
-angle        47    3   57      70.00     114.10
-angle        56    3   57      70.00     118.60
-angle        57    3   57      70.00     118.60
-angle         4    3   57      80.00     120.60
-angle        24    3   60      70.00     111.30
-angle        57    3   60      70.00     111.30
-angle         4    3   60      80.00     128.80
-angle        13    3   65      75.00     109.00
-angle         4    3   65      75.00     119.00
-angle        44    3   84      70.00     116.00
-angle         4    3   84      80.00     120.40
-angle         4    3   87      80.00     128.20
-angle        57    3  105      70.00     115.40
-angle        56    3  105      70.00     118.60
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-angle        13  109   50      70.00     124.00
-angle        46  109  109      35.00     120.00
-angle        13  109  109      70.00     124.00
-angle        50  109  109      70.00     124.00
-angle        48  109  109      85.00     117.00
-angle         4  110   47     160.00     180.00
-angle        47  110   47     160.00     180.00
-
-
-      ################################
-      ##                            ##
-      ##   Urey-Bradley Parameters  ##
-      ##                            ##
-      ################################
-
-
-ureybrad     35   34   35      38.25     1.5537
-
-
-      #####################################
-      ##                                 ##
-      ##  Improper Torsional Parameters  ##
-      ##                                 ##
-      #####################################
-
-
-imptors       0    0    3    4           21.000  180.0  2
-imptors       0    0    3   52           21.000  180.0  2
-imptors       0    0   24    0            5.000  180.0  2
-imptors       0    0   47    0           30.000  180.0  2
-imptors       0    0   48    0            5.000  180.0  2
-
-
-      ############################
-      ##                        ##
-      ##  Torsional Parameters  ##
-      ##                        ##
-      ############################
-
-
-    ###################################################################
-    ##                                                               ##
-    ##  Alternative Torsional Parameter Values for Use with OPLS-AA  ##
-    ##                                                               ##
-    ##  For some torsions, OPLS-AA has multiple possible parameter   ##
-    ##  values; the list below shows functional groups for which     ##
-    ##  these alternate (commented) values should be preferred; the  ##
-    ##  values are in the same order as in the full parameter list   ##
-    ##                                                               ##
-    ##    4    3    3   36      generic (default)                    ##
-    ##    4    3    3   36      dicarbonyls                          ##
-    ##   36    3    3   36      hydrocarbon (default)                ##
-    ##   36    3    3   36      dicarbonyls                          ##
-    ##   13    3    5    7      carboxylic acid (default)            ##
-    ##   13    3    5    7      1,2-diacid monoanion                 ##
-    ##    4    3   13   13      peptide (default)                    ##
-    ##    4    3   13   13      propanamide                          ##
-    ##    4    3   13   13      carboxylic acid                      ##
-    ##    4    3   13   13      dicarboxylic acid                    ##
-    ##    4    3   13   13      aldyhyde, ketone, acyl halide        ##
-    ##    4    3   13   13      1,2-diacid monoanion                 ##
-    ##    5    3   13   13      carboxylic acid (default)            ##
-    ##    5    3   13   13      dicarboxylic acid                    ##
-    ##   35    3   13   13      peptide psi' (default)               ##
-    ##   35    3   13   13      propanamide                          ##
-    ##   35    3   13   13      beta-3-peptide, last psi             ##
-    ##    4    3   29   13      esters (default)                     ##
-    ##    4    3   29   13      benzoic esters                       ##
-    ##    7    5   13   13      alcohols (default)                   ##
-    ##    7    5   13   13      trifluoroethanol                     ##
-    ##    7    5   13   13      hexopyranoses                        ##
-    ##    7    5   13   36      alcohols (default)                   ##
-    ##    7    5   13   36      axial cyclohexanol                   ##
-    ##    7    5   13   36      trifluoroethanol                     ##
-    ##    0   13   13   13      alcohols, ethers (default)           ##
-    ##    0   13   13   13      hexopyranoses                        ##
-    ##    3   13   13    3      dicarboxylic acid (default)          ##
-    ##    3   13   13    3      1,2-diacid monoanion                 ##
-    ##    3   13   13   13      butanamide (default)                 ##
-    ##    3   13   13   13      carboxylate ion                      ##
-    ##    3   13   13   13      aldyhyde, ketone, acyl halide        ##
-    ##    3   13   13   36      all carbonyls (default)              ##
-    ##    3   13   13   36      dicarboxylic acid                    ##
-    ##    3   13   13   36      aldehyde, ketone, acyl halide        ##
-    ##    5   13   13    5      diols only (default)                 ##
-    ##    5   13   13    5      triols only                          ##
-    ##    5   13   13    5      hexopyranoses                        ##
-    ##   13   13   13   13      hydrocarbon (default)                ##
-    ##   13   13   13   13      perfluoroalkane                      ##
-    ##   13   13   13   35      peptide chi-1 (default)              ##
-    ##   13   13   13   35      N-propylformamide                    ##
-    ##   36   13   13   69      generic (default)                    ##
-    ##   36   13   13   69      sulfone                              ##
-    ##   13   13   33   13      amine (default)                      ##
-    ##   13   13   33   13      exocyclic amine                      ##
-    ##   13   13   33   13      exocyclic 1,4-diamine                ##
-    ##   13   13   33   34      amine (default)                      ##
-    ##   13   13   33   34      azetidine, 4-ring                    ##
-    ##   13   13   33   34      pyrrolidine, 5-ring                  ##
-    ##   13   13   33   34      cyclic amine                         ##
-    ##   13   13   33   34      cyclic 1,4-diamine                   ##
-    ##   13   13   35    3      peptide phi' (default)               ##
-    ##   13   13   35    3      N-ethylformamide                     ##
-    ##   13   13   35    3      beta-3-peptide, first theta tors     ##
-    ##   13   13   35   13      proline, CD-N-CA-CB (default)        ##
-    ##   13   13   35   13      proline, CG-CD-N-CA                  ##
-    ##   36   13   35    3      peptide phi'' (default)              ##
-    ##   36   13   35    3      N-methylformamide                    ##
-    ##   13   13   47    0      imidazole, indole, purine (default)  ##
-    ##   13   13   47    0      nucleoside chi                       ##
-    ##   13   13   47   52      nucleoside (default)                 ##
-    ##   13   13   47   52      imidazole, indole, purine            ##
-    ##   29   13   47    0      imidazole, indole, purine (default)  ##
-    ##   29   13   47    0      nucleoside chi                       ##
-    ##   29   13   95   52      nucleoside (default)                 ##
-    ##   29   13   95   52      imidazole, indole, purine            ##
-    ##   13   13   97   13      generic (default)                    ##
-    ##   13   13   97   13      generic                              ##
-    ##   17   15   38    0      aromatic thiol (default)             ##
-    ##   17   15   38    0      aromatic thiol, N-C-S-H              ##
-    ##   13   29   54   42      phosphonates (default)               ##
-    ##   13   29   54   42      dimethyl phosphate                   ##
-    ##   34   35   72   16      diaryl amine (default)               ##
-    ##   34   35   72   16      aniline-like                         ##
-    ##   34   35   72   29      diaryl amine (default)               ##
-    ##   34   35   72   29      aniline-like                         ##
-    ##   13   40   40   37      diene (default)                      ##
-    ##   13   40   40   37      2-methyl-1,3-butadiene               ##
-    ##    0   46   72    0      generic (default)                    ##
-    ##    0   46   72    0      generic                              ##
-    ##    0   47   72    0      generic (default)                    ##
-    ##    0   47   72    0      generic                              ##
-    ##    0   47   74    0      generic (default)                    ##
-    ##    0   47   74    0      generic                              ##
-    ##    0   47   74    0      generic                              ##
-    ##    0   51   72    0      generic (default)                    ##
-    ##    0   51   72    0      HA-CR-NB-?? or N?-CR-NB-??           ##
-    ##    0   72   77    0      generic (default)                    ##
-    ##    0   72   77    0      biphenyl-like, N-C-C-C               ##
-    ##                                                               ##
-    ###################################################################
-
-
-torsion       0    2    2    2     -2.500 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       0    2    2    6     -2.500 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       1    2    2    2     -2.000 0.0 1   0.700 180.0 2   3.000 0.0 3
-torsion       1    2    2    6     -2.000 0.0 1   0.700 180.0 2   3.000 0.0 3
-torsion       2    2    2    2     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       2    2    2    6     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       2    2    2   10     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       2    2    2   13     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       2    2    2   65     -2.000 0.0 1   0.500 180.0 2   3.250 0.0 3
-torsion       6    2    2    6     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       6    2    2   65     -2.000 0.0 1   0.500 180.0 2   3.250 0.0 3
-torsion      10    2    2   10     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       2    2    5    7      0.300 0.0 1   0.000 180.0 2   1.300 0.0 3
-torsion       6    2    5    7      0.300 0.0 1   0.000 180.0 2   1.300 0.0 3
-torsion      10    2    5    7      0.300 0.0 1   0.000 180.0 2   1.300 0.0 3
-torsion       0    2   10    2     -2.500 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       2    2   10    2     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       2    2   13    2     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       6    2   20    2     -7.400 0.0 1   3.000 180.0 2   1.800 0.0 3
-torsion       6    2   20    6     -8.400 0.0 1   3.000 180.0 2   1.800 0.0 3
-torsion       4    3    3    4      1.600 0.0 1   3.200 180.0 2   0.000 0.0 3
-torsion       4    3    3   13      0.000 0.0 1   0.500 180.0 2   0.000 0.0 3
-torsion       4    3    3   24      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4    3    3   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-#torsion      4    3    3   36      0.000 0.0 1   0.200 180.0 2   0.000 0.0 3
-torsion      13    3    3   13      0.700 0.0 1  -1.500 180.0 2   0.000 0.0 3
-torsion      13    3    3   24     -0.500 0.0 1   0.200 180.0 2   0.000 0.0 3
-torsion      13    3    3   46      0.800 0.0 1  -0.760 180.0 2   0.000 0.0 3
-torsion      24    3    3   46     -0.900 0.0 1   0.300 180.0 2   0.000 0.0 3
-torsion      46    3    3   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-#torsion     36    3    3   36      0.800 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       3    3    5    7      3.000 0.0 1   5.500 180.0 2   0.000 0.0 3
-torsion       4    3    5    7      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion      13    3    5    7      1.500 0.0 1   5.500 180.0 2   0.000 0.0 3
-#torsion     13    3    5    7      3.200 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      24    3    5    7     -2.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion      46    3    5    7      1.500 0.0 1   5.500 180.0 2   0.000 0.0 3
-torsion      48    3    5    7      4.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion       1    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       1    3   13   46      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
-torsion       3    3   13   46      0.000 0.0 1   0.000 180.0 2   0.085 0.0 3
-torsion       4    3   13    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-#torsion      4    3   13   13      0.000 0.0 1   1.166 180.0 2   0.000 0.0 3
-#torsion      4    3   13   13      0.000 0.0 1   0.546 180.0 2   0.000 0.0 3
-#torsion      4    3   13   13     -0.750 0.0 1  -0.550 180.0 2  -0.250 0.0 3
-#torsion      4    3   13   13     -0.277 0.0 1   1.228 180.0 2  -0.694 0.0 3
-#torsion      4    3   13   13     -1.000 0.0 1  -1.900 180.0 2  -0.900 0.0 3
-torsion       4    3   13   21     -0.650 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4    3   13   44      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
-torsion       4    3   13   24      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4    3   13   48      0.000 0.0 1   0.546 180.0 2   0.000 0.0 3
-torsion       5    3   13   13      0.000 0.0 1   1.412 180.0 2   0.000 0.0 3
-#torsion      5    3   13   13      1.000 0.0 1   0.546 180.0 2   0.450 0.0 3
-torsion       5    3   13   44      5.260 0.0 1   0.820 180.0 2   0.000 0.0 3
-torsion       5    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13    3   13   13      1.454 0.0 1  -0.144 180.0 2  -0.775 0.0 3
-torsion      13    3   13   46      0.000 0.0 1   0.000 180.0 2   0.275 0.0 3
-torsion      20    3   13   13      0.000 0.0 1   0.000 180.0 2  -0.553 0.0 3
-torsion      20    3   13   46      0.000 0.0 1   0.000 180.0 2   0.132 0.0 3
-torsion      21    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      21    3   13   46      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
-torsion      24    3   13   13      1.173 0.0 1   0.189 180.0 2  -1.200 0.0 3
-#torsion     35    3   13   13      3.250 0.0 1  -0.402 180.0 2  -0.136 0.0 3
-#torsion     35    3   13   13      3.260 0.0 1   0.440 180.0 2   0.600 0.0 3
-torsion      24    3   13   21      0.650 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      24    3   13   24      1.816 0.0 1   1.222 180.0 2   1.581 0.0 3
-torsion      24    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46    3   13   46      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
-torsion      48    3   13   46      0.000 0.0 1   0.000 180.0 2   0.275 0.0 3
-torsion      52    3   13   13      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
-torsion      52    3   13   44      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
-torsion      52    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      65    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      65    3   13   46      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
-torsion     107    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4    3   20   13      0.000 0.0 1   5.124 180.0 2   0.000 0.0 3
-#torsion      4    3   29   13      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion       4    3   20   48      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion      13    3   20   13      4.669 0.0 1   5.124 180.0 2   0.000 0.0 3
-torsion      13    3   20   48      1.500 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion      24    3   20   13     -2.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion      46    3   20   13      4.669 0.0 1   5.124 180.0 2   0.000 0.0 3
-torsion      48    3   20   13      4.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion       3    3   24   13      0.400 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion       3    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion       4    3   24    5      0.000 0.0 1   6.603 180.0 2   0.000 0.0 3
-torsion       4    3   24   13      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion       4    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion       4    3   24   47      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion       4    3   24   48      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion       4    3   24   91      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion       5    3   24   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion       5    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      13    3   24    5      4.542 0.0 1   6.603 180.0 2   1.045 0.0 3
-torsion      13    3   24   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      13    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      13    3   24   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      20    3   24   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      20    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      24    3   24    3      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      24    3   24   13      4.600 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      24    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      46    3   24   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      46    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      47    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      48    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      48    3   24   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      48    3   24   84      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      48    3   24   87      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      84    3   24   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      84    3   24   84      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      84    3   24   87      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      87    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      87    3   24   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      87    3   24   84      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      87    3   24   87      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion       0    3   47   13      0.900 0.0 1   0.230 180.0 2  -0.505 0.0 3
-torsion       4    3   47   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4    3   47   47      2.500 0.0 1   6.000 180.0 2   0.000 0.0 3
-torsion       5    3   47   47      3.200 0.0 1  -3.000 180.0 2   0.000 0.0 3
-torsion      24    3   47   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      24    3   47   47      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion     107    3   47   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion     107    3   47   47      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4    3   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion       5    3   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      13    3   48   48      0.000 0.0 1   0.200 180.0 2   0.000 0.0 3
-torsion      20    3   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      24    3   48   48      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
-torsion      46    3   48   48      0.000 0.0 1   0.200 180.0 2   0.000 0.0 3
-torsion       0    3   50   13      0.900 0.0 1   0.230 180.0 2  -0.505 0.0 3
-torsion       4    3   50   47      2.500 0.0 1   6.000 180.0 2   0.000 0.0 3
-torsion       5    3   50   47      3.200 0.0 1  -3.000 180.0 2   0.000 0.0 3
-torsion      13    3   50   47      0.800 0.0 1  -3.000 180.0 2   0.000 0.0 3
-torsion      13    3   56    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13    3   56   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46    3   56    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46    3   56   45      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion       0    3   60    0      0.000 0.0 1   7.000 180.0 2   0.000 0.0 3
-torsion       4    3   60    0      0.000 0.0 1   7.000 180.0 2   0.000 0.0 3
-torsion       4    3   82    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4    3   82   57      2.000 0.0 1   1.000 180.0 2   0.000 0.0 3
-torsion       4    3   82   61      0.000 0.0 1   1.000 180.0 2   0.000 0.0 3
-torsion      82    3   82   57     -2.000 0.0 1   1.000 180.0 2   0.000 0.0 3
-torsion      82    3   82   61      0.000 0.0 1   1.000 180.0 2   0.000 0.0 3
-torsion       4    3   84   20     -0.750 0.0 1   1.500 180.0 2   0.000 0.0 3
-torsion       4    3   84   87      0.750 0.0 1   1.500 180.0 2   0.000 0.0 3
-torsion      84    3   84   20      0.000 0.0 1   1.500 180.0 2   0.000 0.0 3
-torsion      84    3   84   87      0.000 0.0 1   1.500 180.0 2   0.000 0.0 3
-torsion      48    3   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0    3   87    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       4    3   87   84      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion       4    3   87   87      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      24    3   87   84      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
-torsion      24    3   87   87      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
-torsion       4    3  107   13      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      13    3  107   13      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion       4    3  109  109      2.500 0.0 1   6.000 180.0 2   0.000 0.0 3
-torsion       5    3  109  109      3.200 0.0 1  -3.000 180.0 2   0.000 0.0 3
-torsion       0    4  106    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       7    5   10    2      0.300 0.0 1   0.000 180.0 2   0.500 0.0 3
-torsion       7    5   10    6      0.300 0.0 1   0.000 180.0 2   0.500 0.0 3
-torsion       7    5   13    2      0.000 0.0 1   0.000 180.0 2   0.200 0.0 3
-torsion       7    5   13    6      0.000 0.0 1   0.000 180.0 2   0.200 0.0 3
-torsion       7    5   13   13     -0.356 0.0 1  -0.174 180.0 2   0.492 0.0 3
-#torsion      7    5   13   13      4.478 0.0 1  -2.175 180.0 2   0.000 0.0 3
-#torsion      7    5   13   13      2.674 0.0 1  -2.883 180.0 2   1.026 0.0 3
-torsion       7    5   13   46      0.000 0.0 1   0.000 180.0 2   0.352 0.0 3
-#torsion      7    5   13   36     -2.589 0.0 1  -1.123 180.0 2   0.270 0.0 3
-#torsion      7    5   13   36      0.000 0.0 1   0.000 180.0 2   0.476 0.0 3
-torsion       7    5   13   47     -0.900 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       7    5   13   48     -0.900 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       7    5   13   50     -0.900 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       7    5   44   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion       7    5   44   45      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion       7    5   24    3      5.519 0.0 1  -6.700 180.0 2   0.581 0.0 3
-torsion       7    5   24   45      2.722 0.0 1  -5.154 180.0 2   0.000 0.0 3
-torsion       7    5   47   47      0.000 0.0 1   1.682 180.0 2   0.000 0.0 3
-torsion       7    5   48   48      0.000 0.0 1   1.682 180.0 2   0.000 0.0 3
-torsion       7    5   51   20     -1.257 0.0 1  -1.806 180.0 2   0.003 0.0 3
-torsion       7    5   56    3      3.000 0.0 1   3.000 180.0 2   0.000 0.0 3
-torsion       7    5   64    4      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       7    5   64    5      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       7    5   79   13     -0.750 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       7    5   79   23      0.750 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       7    5   79   48      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   13    3     -4.344 0.0 1  -1.714 180.0 2   0.000 0.0 3
-torsion       0   13   13   13      1.711 0.0 1  -0.500 180.0 2   0.663 0.0 3
-#torsion      0   13   13   13     -1.336 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   13   24      1.428 0.0 1   0.086 180.0 2   0.029 0.0 3
-torsion       1   13   13    1     -2.500 0.0 1   0.000 180.0 2   0.250 0.0 3
-torsion       1   13   13    5      0.000 0.0 1   0.000 180.0 2   0.540 0.0 3
-torsion       1   13   13   13      0.300 0.0 1  -0.400 180.0 2   0.400 0.0 3
-torsion       1   13   13   46      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
-torsion       3   13   13    3     -0.550 0.0 1   0.000 180.0 2   1.000 0.0 3
-#torsion      3   13   13    3      0.800 0.0 1   0.000 180.0 2   0.900 0.0 3
-torsion       3   13   13    5     -6.180 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       3   13   13   13     -2.060 0.0 1  -0.313 180.0 2   0.315 0.0 3
-#torsion      3   13   13   13     -3.185 0.0 1  -0.825 180.0 2   0.493 0.0 3
-#torsion      3   13   13   13     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
-torsion       3   13   13   15     -4.344 0.0 1  -1.714 180.0 2   0.000 0.0 3
-torsion       3   13   13   16     -4.344 0.0 1  -1.714 180.0 2   0.000 0.0 3
-torsion       3   13   13   24     -9.000 0.0 1   2.000 180.0 2   0.800 0.0 3
-torsion       3   13   13   46      0.000 0.0 1   0.000 180.0 2  -0.100 0.0 3
-#torsion      3   13   13   36      0.000 0.0 1   0.000 180.0 2   0.074 0.0 3
-#torsion      3   13   13   36      0.000 0.0 1   0.000 180.0 2  -0.076 0.0 3
-torsion       3   13   13   48     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
-torsion       3   13   13   80     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
-torsion       5   13   13    5      9.508 0.0 1   0.000 180.0 2   0.000 0.0 3
-#torsion      5   13   13    5     12.234 0.0 1   0.000 180.0 2   0.000 0.0 3
-#torsion      5   13   13    5      9.066 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       5   13   13   13     -1.552 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       5   13   13   20      4.319 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       5   13   13   44      8.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       5   13   13   24      6.280 0.0 1  -1.467 180.0 2   2.030 0.0 3
-torsion       5   13   13   46      0.000 0.0 1   0.000 180.0 2   0.468 0.0 3
-torsion      13   13   13   13      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
-#torsion   13   13   13   13  6.622 0. 1 0.948 180. 2 -1.388 0. 3 -2.118 180. 4
-torsion      13   13   13   15      1.262 0.0 1  -0.198 180.0 2   0.465 0.0 3
-torsion      13   13   13   16      2.619 0.0 1  -0.620 180.0 2   0.258 0.0 3
-torsion      13   13   13   19      0.000 0.0 1  -0.650 180.0 2   0.000 0.0 3
-torsion      13   13   13   21      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
-torsion      13   13   13   44      2.392 0.0 1  -0.674 180.0 2   0.550 0.0 3
-torsion      13   13   13   24      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
-#torsion     13   13   13   35      1.964 0.0 1   0.000 180.0 2   0.659 0.0 3
-torsion      13   13   13   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   13   13   51      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
-torsion      13   13   13   53      2.732 0.0 1  -0.229 180.0 2   0.485 0.0 3
-torsion      13   13   13   65      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
-torsion      13   13   13   66      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
-torsion      13   13   13   79      1.262 0.0 1  -0.198 180.0 2   0.465 0.0 3
-torsion      13   13   13  107      1.964 0.0 1   0.000 180.0 2   0.659 0.0 3
-torsion      13   13   13  108      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      15   13   13   46      0.000 0.0 1   0.000 180.0 2   0.452 0.0 3
-torsion      16   13   13   46      0.000 0.0 1   0.000 180.0 2   0.452 0.0 3
-torsion      19   13   13   46      0.000 0.0 1   0.000 180.0 2   0.366 0.0 3
-torsion      20   13   13   20     -0.550 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      20   13   13   46      0.000 0.0 1   0.000 180.0 2   0.468 0.0 3
-torsion      21   13   13   21     -0.250 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      21   13   13   44      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      21   13   13   46      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
-torsion      44   13   13   44     11.035 0.0 1  -0.968 180.0 2   0.270 0.0 3
-torsion      44   13   13   46     -1.013 0.0 1  -0.709 180.0 2   0.473 0.0 3
-torsion      44   13   13   48     -0.800 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      24   13   13   46      0.000 0.0 1   0.000 180.0 2   0.464 0.0 3
-torsion      24   13   13   48      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
-torsion      24   13   13   80      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
-torsion      46   13   13   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      46   13   13   47      0.000 0.0 1   0.000 180.0 2   0.366 0.0 3
-torsion      46   13   13   48      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   13   51      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      46   13   13   53      0.000 0.0 1   0.000 180.0 2   0.384 0.0 3
-torsion      46   13   13   55      0.000 0.0 1   0.000 180.0 2  -0.582 0.0 3
-torsion      46   13   13   59      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   13   62      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   13   65      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
-torsion      46   13   13   66      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
-torsion      46   13   13   79      0.000 0.0 1   0.000 180.0 2   0.452 0.0 3
-#torsion     36   13   13   69      0.000 0.0 1   0.000 180.0 2   0.350 0.0 3
-torsion      46   13   13   80      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   13   82      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   13   83      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   13   84      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   13   87      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   13   88      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   13  102      0.000 0.0 1   0.000 180.0 2  -0.225 0.0 3
-torsion      46   13   13  104      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      46   13   13  107      0.000 0.0 1   0.000 180.0 2   0.464 0.0 3
-torsion      46   13   13  108      0.000 0.0 1   0.000 180.0 2   0.450 0.0 3
-torsion      46   13   13  109      0.000 0.0 1   0.000 180.0 2   0.366 0.0 3
-torsion      48   13   13   53      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion     108   13   13  108      5.200 0.0 1  -0.500 180.0 2   0.000 0.0 3
-torsion      13   13   15   17     -0.759 0.0 1  -0.282 180.0 2   0.680 0.0 3
-torsion      46   13   15   17      0.000 0.0 1   0.000 180.0 2   0.480 0.0 3
-torsion      13   13   16   13      0.925 0.0 1  -0.576 180.0 2   0.677 0.0 3
-torsion      13   13   16   16      1.941 0.0 1  -0.836 180.0 2   0.935 0.0 3
-torsion      46   13   16   13      0.000 0.0 1   0.000 180.0 2   0.647 0.0 3
-torsion      46   13   16   16      0.000 0.0 1   0.000 180.0 2   0.558 0.0 3
-torsion      46   13   16   48      0.000 0.0 1   0.000 180.0 2   0.647 0.0 3
-torsion       0   13   18   19      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   18   19      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   19   18      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   19   19      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   19   19      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   19   19      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   20   13     -0.521 0.0 1  -2.018 180.0 2   1.996 0.0 3
-torsion      56   13   20   13     -0.500 0.0 1  -1.500 180.0 2   1.000 0.0 3
-torsion      57   13   20   13     -0.500 0.0 1  -1.500 180.0 2   1.000 0.0 3
-torsion      13   13   20    3     -1.220 0.0 1  -0.126 180.0 2   0.422 0.0 3
-torsion      13   13   20   13      0.650 0.0 1  -0.250 180.0 2   0.670 0.0 3
-torsion      13   13   20   64     -1.420 0.0 1  -0.620 180.0 2   0.100 0.0 3
-torsion      46   13   20    0      0.000 0.0 1   0.000 180.0 2   0.760 0.0 3
-torsion      46   13   20    3      0.000 0.0 1   0.000 180.0 2   0.198 0.0 3
-torsion      46   13   20   47      0.000 0.0 1   0.000 180.0 2   0.760 0.0 3
-torsion      46   13   20   48      0.000 0.0 1   0.000 180.0 2   0.760 0.0 3
-torsion      46   13   20   51      0.000 0.0 1   0.000 180.0 2   0.760 0.0 3
-torsion      46   13   20   64      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   13   44   13      0.416 0.0 1  -0.128 180.0 2   0.695 0.0 3
-#torsion     13   13   33   13      1.536 0.0 1  -0.128 180.0 2   0.695 0.0 3
-#torsion     13   13   33   13      1.464 0.0 1  -0.128 180.0 2   0.695 0.0 3
-torsion      13   13   44   45     -0.190 0.0 1  -0.417 180.0 2   0.418 0.0 3
-#torsion     13   13   33   34      0.000 0.0 1   4.000 180.0 2   0.000 0.0 3
-#torsion     13   13   33   34      0.200 0.0 1  -0.417 180.0 2   0.418 0.0 3
-#torsion     13   13   33   34      0.819 0.0 1  -0.417 180.0 2   0.418 0.0 3
-#torsion     13   13   33   34      1.522 0.0 1  -0.417 180.0 2   0.418 0.0 3
-torsion      46   13   44   13      0.000 0.0 1   0.000 180.0 2   0.560 0.0 3
-torsion      46   13   44   45      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
-torsion      46   13   44   48      0.000 0.0 1   0.000 180.0 2   0.560 0.0 3
-torsion       0   13   24   45      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       3   13   24    3     -2.365 0.0 1   0.912 180.0 2  -0.850 0.0 3
-torsion       3   13   24   13     -1.737 0.0 1   1.251 180.0 2  -3.501 0.0 3
-torsion       3   13   24   45      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   24    3      0.000 0.0 1   0.462 180.0 2   0.000 0.0 3
-#torsion     13   13   35    3     -1.396 0.0 1  -0.427 180.0 2   0.000 0.0 3
-#torsion     13   13   35    3      1.130 0.0 1  -1.420 180.0 2   0.440 0.0 3
-torsion      13   13   24   13      4.753 0.0 1  -0.734 180.0 2   0.000 0.0 3
-#torsion     13   13   35   13      2.859 0.0 1   2.058 180.0 2 -11.266 0.0 3
-torsion      13   13   24   45      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   24   59      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   24   79      2.929 0.0 1  -2.533 180.0 2   0.497 0.0 3
-torsion      13   13   24   91      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      46   13   24    3      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-#torsion     36   13   35    3      0.000 0.0 1   0.000 180.0 2  -0.139 0.0 3
-torsion      46   13   24   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   24   45      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   24   48      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   24   79      1.362 0.0 1  -1.457 180.0 2   0.149 0.0 3
-torsion      48   13   24   59      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   47   13      1.711 0.0 1  -0.500 180.0 2   0.663 0.0 3
-torsion       0   13   47   46      0.000 0.0 1   0.000 180.0 2   0.468 0.0 3
-torsion       0   13   47   47      0.500 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   47   50      0.500 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       1   13   47   47      0.500 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   47   13      2.817 0.0 1  -0.169 180.0 2   0.543 0.0 3
-torsion      13   13   47   47      0.346 0.0 1   0.405 180.0 2  -0.904 0.0 3
-torsion      13   13   47   50      0.346 0.0 1   0.405 180.0 2  -0.904 0.0 3
-torsion      46   13   47   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      46   13   47   46      0.000 0.0 1   0.000 180.0 2   0.318 0.0 3
-torsion      46   13   47   47      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      46   13   47   50      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      46   13   47  110      0.000 0.0 1   0.000 180.0 2  -0.250 0.0 3
-torsion      47   13   47   13      0.000 0.0 1  -8.000 180.0 2   0.000 0.0 3
-torsion      47   13   47   46      0.000 0.0 1  -8.000 180.0 2   0.000 0.0 3
-torsion       0   13   48   48      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       1   13   48   48      0.000 0.0 1   0.450 180.0 2   0.000 0.0 3
-torsion      13   13   48   48      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   48   56     -0.500 0.0 1   0.500 180.0 2  -0.500 0.0 3
-torsion      21   13   48   48      0.000 0.0 1  -0.400 180.0 2   0.000 0.0 3
-torsion      46   13   48   48      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      64   13   48   48      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      65   13   48   48      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
-torsion       0   13   50   47      0.500 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   50   50      0.346 0.0 1   0.405 180.0 2  -0.904 0.0 3
-torsion      46   13   50   47      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      46   13   50   50      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      46   13   50  109      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      13   13   51    0      1.711 0.0 1  -0.500 180.0 2   0.663 0.0 3
-torsion      13   13   51   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      46   13   51   20      0.000 0.0 1   0.000 180.0 2   0.468 0.0 3
-torsion      13   13   53   13      1.438 0.0 1  -0.124 180.0 2   0.264 0.0 3
-torsion      13   13   53   45      0.000 0.0 1   0.000 180.0 2   0.347 0.0 3
-torsion      46   13   53   13      0.000 0.0 1   0.000 180.0 2   0.302 0.0 3
-torsion      46   13   53   45      0.000 0.0 1   0.000 180.0 2   0.261 0.0 3
-torsion      46   13   53   48      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   53   54      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   13   55   45     -0.190 0.0 1  -0.417 180.0 2   0.418 0.0 3
-torsion      13   13   55   48      1.829 0.0 1   0.243 180.0 2  -0.498 0.0 3
-torsion      13   13   55   54     -0.190 0.0 1  -0.417 180.0 2   0.418 0.0 3
-torsion      46   13   55   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   55   45      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   55   48      0.000 0.0 1   0.000 180.0 2   0.177 0.0 3
-torsion      13   13   56   18      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   57    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   57    0      1.000 0.0 1  -0.350 180.0 2   0.000 0.0 3
-#torsion     13   13   47    0      0.000 0.0 1  -0.576 180.0 2   0.000 0.0 3
-torsion      13   13   57   62      2.756 0.0 1  -0.872 180.0 2  -3.680 0.0 3
-#torsion     13   13   47   52     -1.000 0.0 1  -0.350 180.0 2   0.000 0.0 3
-torsion      13   13   57   82     -1.000 0.0 1  -0.350 180.0 2   0.000 0.0 3
-torsion      20   13   57    0      1.500 0.0 1  -1.500 180.0 2   0.000 0.0 3
-#torsion     29   13   47    0      0.000 0.0 1  -1.876 180.0 2   0.000 0.0 3
-torsion      20   13   57   62     -1.500 0.0 1  -1.500 180.0 2   0.000 0.0 3
-torsion      20   13   57   82     -1.500 0.0 1  -1.500 180.0 2   0.000 0.0 3
-torsion      13   13   59    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   59   56      0.000 0.0 1   0.500 180.0 2  -0.500 0.0 3
-torsion      46   13   59    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   62    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   62    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   64   20      0.000 0.0 1   0.000 180.0 2   0.250 0.0 3
-torsion      46   13   64   52      0.000 0.0 1   0.000 180.0 2   0.250 0.0 3
-torsion      48   13   64   20      2.250 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      48   13   64   52      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   79   23      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   79   24      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   79   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   79   23      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   79    5      0.000 0.0 1   0.000 180.0 2   0.350 0.0 3
-torsion      46   13   79   13      0.000 0.0 1   0.000 180.0 2   0.350 0.0 3
-torsion      46   13   79   23      0.000 0.0 1   0.000 180.0 2   0.350 0.0 3
-torsion      46   13   79   48      0.000 0.0 1   0.000 180.0 2   0.350 0.0 3
-torsion      13   13   80    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   80   60      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   80   84     -0.714 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   80    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   80   60      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   80   84      0.000 0.0 1   0.000 180.0 2  -0.480 0.0 3
-torsion      13   13   82    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   82    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   83    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   83    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       1   13   84    0      0.000 0.0 1   0.450 180.0 2   0.000 0.0 3
-torsion      13   13   84    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   84   57      1.700 0.0 1  -0.600 180.0 2   0.000 0.0 3
-torsion      21   13   84    0      0.000 0.0 1  -0.400 180.0 2   0.000 0.0 3
-torsion      46   13   84    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       1   13   87    0      0.000 0.0 1   0.450 180.0 2   0.000 0.0 3
-torsion      13   13   87    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      21   13   87    0      0.000 0.0 1  -0.400 180.0 2   0.000 0.0 3
-torsion      46   13   87    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   88    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   88    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   90    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   90    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   91   91      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   13   95   13      0.000 0.0 1  -1.000 180.0 2   0.000 0.0 3
-torsion      13   13   95   46      0.000 0.0 1  -1.000 180.0 2   0.000 0.0 3
-torsion      13   13  102  103      0.000 0.0 1   0.400 180.0 2   0.000 0.0 3
-torsion      46   13  102  103      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13  104   13      1.000 0.0 1  -0.500 180.0 2   0.500 0.0 3
-torsion      46   13  104   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion       0   13  105    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13  105    0      1.000 0.0 1  -0.350 180.0 2   0.000 0.0 3
-torsion      13   13  105   62     -1.000 0.0 1  -0.350 180.0 2   0.000 0.0 3
-torsion      13   13  105   82     -1.000 0.0 1  -0.350 180.0 2   0.000 0.0 3
-torsion      20   13  105    0      1.500 0.0 1  -1.500 180.0 2   0.000 0.0 3
-torsion      20   13  105   62      3.132 0.0 1  -1.491 180.0 2   2.744 0.0 3
-#torsion     29   13   95   52     -1.500 0.0 1  -1.500 180.0 2   0.000 0.0 3
-torsion      20   13  105   82     -1.500 0.0 1  -1.500 180.0 2   0.000 0.0 3
-torsion       3   13  107   13     -1.737 0.0 1   1.251 180.0 2  -3.501 0.0 3
-torsion      13   13  107    3     -1.396 0.0 1  -0.427 180.0 2   0.000 0.0 3
-torsion      13   13  107   13      4.753 0.0 1  -0.734 180.0 2   0.000 0.0 3
-#torsion     13   13   97   13      2.859 0.0 1   2.058 180.0 2 -11.266 0.0 3
-torsion      46   13  107    3      0.000 0.0 1   0.000 180.0 2  -0.139 0.0 3
-torsion      46   13  107   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13  107   48      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13  108   13      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13  108   45      0.000 0.0 1   0.000 180.0 2   0.260 0.0 3
-torsion      46   13  108   13      0.000 0.0 1   0.000 180.0 2   0.180 0.0 3
-torsion      46   13  108   20      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13  108   45      0.000 0.0 1   0.000 180.0 2   0.180 0.0 3
-torsion      13   13  109  109      0.346 0.0 1   0.405 180.0 2  -0.904 0.0 3
-torsion      46   13  109   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      46   13  109   46      0.000 0.0 1   0.000 180.0 2   0.318 0.0 3
-torsion      46   13  109  109      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      17   15   48    0      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
-#torsion     17   15   38    0     -3.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      17   15   48   48      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
-torsion      13   16   16   13      0.000 0.0 1  -7.414 180.0 2   1.705 0.0 3
-torsion      13   16   48   48      0.000 0.0 1   0.600 180.0 2   0.000 0.0 3
-torsion      13   16   48   56      1.600 0.0 1   5.100 180.0 2   0.000 0.0 3
-torsion      13   16   59   56      0.000 0.0 1   4.800 180.0 2   0.000 0.0 3
-torsion      84   16   82    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      84   16   82   61      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      82   16   84   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      82   16   84   83      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      82   16   84   88      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   16   91    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      19   18   48    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      19   18   48   48      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      18   18   56   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      18   18   56   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   19   19    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   19   19   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   19   19   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   19   19   47      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   19   19  109      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   19   19   47      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   19   19  109      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      19   19   47   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      19   19   47   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      19   19   47   47      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   20   44   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   20   44   45      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   20   47   13      0.650 0.0 1  -0.250 180.0 2   0.670 0.0 3
-torsion      13   20   47   46      0.000 0.0 1   0.000 180.0 2   0.760 0.0 3
-torsion      13   20   47   47     -3.500 0.0 1   3.000 180.0 2   0.000 0.0 3
-torsion      13   20   47   50     -3.500 0.0 1   3.000 180.0 2   0.000 0.0 3
-torsion       3   20   48   48      0.000 0.0 1   2.500 180.0 2   0.000 0.0 3
-torsion      13   20   48   48      0.000 0.0 1   3.000 180.0 2   0.000 0.0 3
-torsion      13   20   48   56      0.400 0.0 1   5.500 180.0 2   0.000 0.0 3
-torsion      64   20   48   48      0.000 0.0 1   2.990 180.0 2   0.000 0.0 3
-torsion      13   20   51    5     -0.375 0.0 1  -1.358 180.0 2   0.004 0.0 3
-torsion      13   20   51   13      0.650 0.0 1  -0.250 180.0 2   0.670 0.0 3
-torsion      13   20   51   20     -0.375 0.0 1  -1.358 180.0 2   0.004 0.0 3
-torsion      13   20   51   46      0.000 0.0 1   0.000 180.0 2   0.760 0.0 3
-torsion      13   20   56    3      3.000 0.0 1   3.000 180.0 2   0.000 0.0 3
-torsion      13   20   59   56      0.000 0.0 1   5.200 180.0 2   0.000 0.0 3
-torsion       0   20   64   52      0.000 0.0 1   0.000 180.0 2   0.562 0.0 3
-torsion      13   20   64   13      3.500 0.0 1  -3.300 180.0 2   1.500 0.0 3
-torsion      13   20   64   52      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-#torsion     13   29   54   42      0.900 0.0 1  -2.930 180.0 2   2.640 0.0 3
-torsion      48   20   64    4      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      84   20   82   61      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      82   20   84   88      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      84   20   84   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      84   20   84   87      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion     108   20  108   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion     108   20  108   20      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   44   44   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   44   44   45      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      45   44   44   45      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   44   48   48     -7.582 0.0 1   3.431 180.0 2   3.198 0.0 3
-torsion      45   44   48   48      0.000 0.0 1   2.030 180.0 2   0.000 0.0 3
-torsion      59   44   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      82   44   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      84   44   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      45   44   82   16      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      45   44   82   61      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      48   44   82   16      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      48   44   82   61      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion       0   24   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion       3   24   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      13   24   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      45   24   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      59   24   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      82   24   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      84   24   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion       0   24   59    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   24   59   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      45   24   59    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   24   60    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   24   79   23      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   24   79   48      2.074 0.0 1  -2.966 180.0 2   2.473 0.0 3
-torsion      45   24   79   48      1.671 0.0 1  -4.901 180.0 2   0.669 0.0 3
-torsion      13   24   82   61      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      45   24   82   16      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-#torsion     34   35   72   16      0.000 0.0 1   2.030 180.0 2   0.000 0.0 3
-torsion      45   24   82   20      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-#torsion     34   35   72   29      0.000 0.0 1   2.030 180.0 2   0.000 0.0 3
-torsion      45   24   82   61      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      48   24   82   16      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      48   24   82   20      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      48   24   82   61      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion       0   24   84    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       3   24   84   84      0.000 0.0 1   3.000 180.0 2   0.000 0.0 3
-torsion      45   24   84   16      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      45   24   84   20      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      48   24   84   16      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      48   24   84   20      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion       3   24   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       3   24   86   56      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       3   24   86   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      47   24   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      47   24   86   56      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   24   87    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   24   88    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       3   24   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       3   24   91   89     -1.396 0.0 1  -0.427 180.0 2   0.000 0.0 3
-torsion       3   24   91   91     -1.396 0.0 1  -0.427 180.0 2   0.000 0.0 3
-torsion      45   24   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      45   24   91   89      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      45   24   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   24  106    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      47   46   47   13      0.000 0.0 1  -8.000 180.0 2   0.000 0.0 3
-torsion      47   46   47   46      0.000 0.0 1  -8.000 180.0 2   0.000 0.0 3
-torsion       0   47   47    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion       0   47   47   19      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion       3   47   47   24      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion       3   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion       5   47   47   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion       5   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13   47   47   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13   47   47   19      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13   47   47   20      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      19   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      20   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      21   47   47   21     -1.600 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      21   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46   47   47   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13   47   48   48      0.205 0.0 1  -0.531 180.0 2   0.000 0.0 3
-torsion      46   47   48   48      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      46   47   48   56      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      47   47   48   48      1.241 0.0 1   3.353 180.0 2  -0.286 0.0 3
-torsion      13   47   50   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13   47   50   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13   47   50   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13   47   50   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13   47   50  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      24   47   50    3      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46   47   50   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46   47   50   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46   47   50   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46   47   50   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46   47   50  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion       0   47   84    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   47   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       3   47   86   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   47   86    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   47   86   24      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   47   87    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   47   88    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      13   47  110   47      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   47  110   47      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   48   48    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   48   48   13      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   48   48   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       1   48   48   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       1   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      13   48   48   13      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      13   48   48   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      13   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      13   48   48   50      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      21   48   48   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      21   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      44   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      47   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48   50      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48   55   0.0 0. 1  1.62 180. 2  0.0 0. 3  -0.44 180. 4
-torsion      48   48   48   60      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48   65      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48   66      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48  109      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   48   50      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   48   60      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   48   65      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   48   66      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   48   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   48  109      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      56   48   48   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   50   46      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      48   48   50   47      1.241 0.0 1   3.353 180.0 2  -0.286 0.0 3
-torsion      56   48   50   46      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      56   48   50   47      1.241 0.0 1   3.353 180.0 2  -0.286 0.0 3
-torsion      48   48   53   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      48   48   53   54      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   48   55   45      0.000 0.0 1   2.030 180.0 2   0.000 0.0 3
-torsion      48   48   55   45      0.000 0.0 1   3.900 180.0 2   0.000 0.0 3
-torsion      55   48   55   13      0.000 0.0 1   7.936 180.0 2   0.000 0.0 3
-torsion      55   48   55   45      0.000 0.0 1   3.900 180.0 2   0.000 0.0 3
-torsion      60   48   55   45      0.000 0.0 1   2.030 180.0 2   0.000 0.0 3
-torsion       0   48   56    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   56   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   56   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   48   60    0      0.000 0.0 1   7.000 180.0 2   0.000 0.0 3
-torsion       0   48   79   23      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      48   48   79   13      0.000 0.0 1  -0.900 180.0 2   0.000 0.0 3
-torsion      48   48   79   24      1.656 0.0 1  -0.768 180.0 2  -0.117 0.0 3
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-torsion      48   48   86   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   86   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   86   56      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   86   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
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-torsion      56   48   86   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   88   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
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-torsion      48   48  109  109      1.241 0.0 1   3.353 180.0 2  -0.286 0.0 3
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-torsion      13   50   50   47      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
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-torsion      46   50   50   47      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
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-torsion      13   50  109  109      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
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-torsion      46   50  109   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
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-torsion      47   50  109  109      1.423 0.0 1   4.055 180.0 2   0.858 0.0 3
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-torsion      60   60   87   84      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
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-torsion       0   61   82    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
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-torsion      83   61   82   16      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      88   61   82   16      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      88   61   82   20      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   61   83    0      0.000 0.0 1   4.800 180.0 2   0.000 0.0 3
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-torsion      82   61   88   84      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
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-torsion      20   82   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      57   82   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      61   82   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   82   87    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
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-torsion      49   83   84   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-torsion      61   83   84   16      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      61   83   84   20      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      61   83   84   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   83   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      61   83   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      61   83   87    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      84   83   87    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   84   84    0      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-torsion       0   84   84   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-torsion      16   84   84   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-torsion      49   84   84   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-torsion       0   84   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      16   84   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      20   84   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      57   84   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   84   87    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   84   87   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   84   87   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   84   88   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      16   84   88   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-torsion      16   84   88   61      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      20   84   88   61      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   84   88    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   84   88   61      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   86   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      48   86   86   56      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      48   86   87    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      48   86   88    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      48   86   88   61      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      56   86   88    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   87   87   20      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   87   87   57      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   87   87   87      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      49   87   87   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       4   89   90   13      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion       4   89   90   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion       4   89   90   48      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion       4   89   90   91      0.000 0.0 1  20.000 180.0 2   0.000 0.0 3
-torsion      91   89   90   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      91   89   90   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      91   89   90   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      91   89   90   91      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion       0   89   91    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4   89   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4   89   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      90   89   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      90   89   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   90   91    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   90   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   90   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   91   91    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   91   91   24      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   91   91   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   91   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   91   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   91   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      91   91   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0  109  109    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13  109  109   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13  109  109   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13  109  109   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13  109  109   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13  109  109  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46  109  109   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46  109  109   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46  109  109   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46  109  109  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      48  109  109   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      48  109  109   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      48  109  109  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      50  109  109   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      50  109  109  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion     109  109  109  109      1.423 0.0 1   4.055 180.0 2   0.858 0.0 3
-
-
-    ################################################################
-    ##                                                            ##
-    ##  Additional Torsional Parameter Values Used with OPLS-AA   ##
-    ##                                                            ##
-    ##  The torsions listed below were added to official OPLS-AA  ##
-    ##  to complete the set needed for proteins; the values were  ##
-    ##  obtained by analogy from the closest OPLS-AA torsions;    ##
-    ##  most of the added values are for HIP or N-terminal AAs;   ##
-    ##                                                            ##
-    ################################################################
-
-
-torsion      24    3   13   53      1.816 0.0 1   1.222 180.0 2   1.581 0.0 3
-torsion      52    3   13   24      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
-torsion       3   13   13   53      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       3   13   13   83     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
-torsion       3   13   13   84     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
-torsion       3   13   13   85     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
-torsion       5   13   13   53      6.280 0.0 1  -1.467 180.0 2   2.030 0.0 3
-torsion      15   13   13   53      1.428 0.0 1   0.086 180.0 2   0.029 0.0 3
-torsion      16   13   13   53      1.428 0.0 1   0.086 180.0 2   0.029 0.0 3
-torsion      13   13   13   55      2.732 0.0 1  -0.229 180.0 2   0.485 0.0 3
-torsion      24   13   13   83      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
-torsion      53   13   13   83      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      24   13   13   84      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
-torsion      53   13   13   84      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      24   13   13   85      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
-torsion      46   13   13   85      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      53   13   13   85      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       3   13   53   13      1.438 0.0 1  -0.124 180.0 2   0.264 0.0 3
-torsion       3   13   53   54      0.000 0.0 1   0.000 180.0 2   0.347 0.0 3
-torsion      13   13   53   54      0.000 0.0 1   0.000 180.0 2   0.347 0.0 3
-torsion      46   13   55   54      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   85    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   85   57      1.700 0.0 1  -0.600 180.0 2   0.000 0.0 3
-torsion      46   13   85    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      55   48   55   54      0.000 0.0 1   3.900 180.0 2   0.000 0.0 3
-torsion       0   48   81    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   57   85    0      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion       0   85   85    0      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-
-
-    ################################################################
-    ##                                                            ##
-    ##  Additional Torsional Parameter Values Used with OPLS-AA   ##
-    ##                                                            ##
-    ##  The torsions listed below were added to official OPLS-AA  ##
-    ##  to complete the values needed for selected organics       ##
-    ##                                                            ##
-    ################################################################
-
-
-torsion      13   13   13   20      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
-torsion      13   13   13   47      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
-
-
-      ########################################
-      ##                                    ##
-      ##  Atomic Partial Charge Parameters  ##
-      ##                                    ##
-      ########################################
-
-
-charge        1              -0.2200
-charge        2               0.2200
-charge        3               0.5500
-charge        4              -0.5000
-charge        5              -0.5800
-charge        6               0.0800
-charge        7               0.4500
-charge        8               0.0000
-charge        9               0.0000
-charge       10               0.0000
-charge       11               0.0000
-charge       12               0.0000
-charge       13               0.0000
-charge       14               0.0000
-charge       15               0.0000
-charge       16               0.0000
-charge       17               0.0000
-charge       18               0.0000
-charge       19               0.0000
-charge       20              -0.7000
-charge       21               0.4350
-charge       22               0.2650
-charge       23               0.2650
-charge       24              -0.4700
-charge       25              -0.4500
-charge       26              -0.4700
-charge       27              -0.3000
-charge       28               0.2350
-charge       29               0.2700
-charge       30               0.1800
-charge       31               0.1800
-charge       32               0.2350
-charge       33               0.2350
-charge       34               0.3000
-charge       35               0.3000
-charge       36              -0.4300
-charge       37               0.2800
-charge       38               0.1500
-charge       39               0.2650
-charge       40               0.2650
-charge       41              -0.5000
-charge       42               0.2500
-charge       43               0.2500
-charge       44               0.5000
-charge       45              -0.2500
-charge       46               0.4200
-charge       47              -0.1400
-charge       48               0.2480
-charge       49              -0.0620
-charge       50               0.1390
-charge       51              -0.4590
-charge       52               0.1600
-charge       53              -0.5000
-charge       54              -0.5700
-charge       55               0.5000
-charge       56               0.2850
-charge       57               0.0000
-charge       58               0.0000
-charge       59               0.0000
-charge       60               0.0000
-charge       61               0.0000
-charge       62               0.0000
-charge       63              -0.8340
-charge       64               0.4170
-charge       65               0.0000
-charge       66               0.5200
-charge       67              -1.0400
-charge       68              -0.8220
-charge       69               0.4110
-charge       70               0.0000
-charge       71               0.5110
-charge       72              -1.0220
-charge       73               0.0000
-charge       74               0.2410
-charge       75              -0.2410
-charge       76              -0.8200
-charge       77               0.4100
-charge       78              -1.0200
-charge       79               0.3400
-charge       80              -0.1800
-charge       81              -0.1200
-charge       82              -0.0600
-charge       83              -0.2400
-charge       84               0.0000
-charge       85               0.0600
-charge       86               0.0000
-charge       87              -0.1150
-charge       88              -0.2300
-charge       89               0.1150
-charge       90              -0.1150
-charge       91               0.1150
-charge       92               0.0000
-charge       93              -0.0650
-charge       94              -0.0050
-charge       95              -0.1150
-charge       96              -0.6830
-charge       97               0.4180
-charge       98               0.0400
-charge       99               0.1450
-charge      100               0.2050
-charge      101               0.2650
-charge      102               0.1263
-charge      103               0.5323
-charge      104              -0.6351
-charge      105               0.4286
-charge      106              -0.2057
-charge      107               0.0825
-charge      108               0.1500
-charge      109              -0.5850
-charge      110               0.4350
-charge      111              -0.7000
-charge      112               0.4350
-charge      113              -0.7300
-charge      114               0.4650
-charge      115               0.1450
-charge      116               0.2050
-charge      117               0.2650
-charge      118               0.0600
-charge      119              -0.1700
-charge      120               0.0000
-charge      121              -0.2850
-charge      122              -0.4000
-charge      123               0.1100
-charge      124               0.1400
-charge      125               0.1700
-charge      126               0.2000
-charge      127               0.0300
-charge      128              -0.4000
-charge      129              -0.7000
-charge      130               0.4350
-charge      131               0.2000
-charge      132               0.1000
-charge      133               0.2650
-charge      134               0.1000
-charge      135               0.3000
-charge      136               0.1000
-charge      137               0.3650
-charge      138               0.1000
-charge      139               0.4000
-charge      140               0.4650
-charge      141               0.0850
-charge      142              -0.3350
-charge      143              -0.4700
-charge      144              -0.4350
-charge      145              -0.2175
-charge      146               0.1550
-charge      147               0.2350
-charge      148               0.0600
-charge      149               0.1200
-charge      150               0.1800
-charge      151               0.0375
-charge      152               0.0975
-charge      153               0.1575
-charge      154               0.2175
-charge      155               0.0375
-charge      156               0.0975
-charge      157               0.1575
-charge      158               0.2175
-charge      159               0.0000
-charge      160               0.2000
-charge      161               0.2600
-charge      162               0.3200
-charge      163              -0.0550
-charge      164              -0.3200
-charge      165               0.0800
-charge      166               0.1400
-charge      167               0.2000
-charge      168              -0.1200
-charge      169               0.0050
-charge      170               0.1025
-charge      171               0.1400
-charge      172               0.2000
-charge      173               0.7000
-charge      174               0.5650
-charge      175               0.5850
-charge      176               0.6150
-charge      177               0.5000
-charge      178              -0.5000
-charge      179              -0.7600
-charge      180              -0.5000
-charge      181              -0.1400
-charge      182               0.3800
-charge      183               0.3000
-charge      184               0.0200
-charge      185              -0.1100
-charge      186               0.0800
-charge      187              -0.0500
-charge      188               0.0100
-charge      189               0.1420
-charge      190              -0.3900
-charge      191              -0.5420
-charge      192               0.3330
-charge      193              -0.4900
-charge      194               0.4200
-charge      195              -0.4200
-charge      196               0.3700
-charge      197               0.0600
-charge      198              -0.1200
-charge      199              -0.0600
-charge      200               0.0000
-charge      201               0.0600
-charge      202               0.0350
-charge      203               0.3950
-charge      204              -0.4300
-charge      205               0.1800
-charge      206              -0.1800
-charge      207              -0.3850
-charge      208               0.0850
-charge      209               0.5200
-charge      210              -0.4400
-charge      211              -0.5300
-charge      212               0.4500
-charge      213               0.7000
-charge      214              -0.8000
-charge      215              -0.2800
-charge      216              -0.2200
-charge      217              -0.1600
-charge      218              -0.1000
-charge      219               0.4500
-charge      220              -0.4500
-charge      221               0.0000
-charge      222               0.4700
-charge      223              -0.4700
-charge      224               0.0600
-charge      225               0.0400
-charge      226              -0.0200
-charge      227               0.1000
-charge      228              -0.0900
-charge      229              -0.4000
-charge      230              -0.3000
-charge      231               0.0000
-charge      232               0.3500
-charge      233               0.3300
-charge      234               0.1300
-charge      235               0.1900
-charge      236               0.2500
-charge      237               0.3100
-charge      238               0.2300
-charge      239               0.1700
-charge      240               0.1100
-charge      241               0.0900
-charge      242               0.1500
-charge      243              -0.8000
-charge      244               0.4600
-charge      245               0.6400
-charge      246              -0.7000
-charge      247               0.4400
-charge      248               0.2000
-charge      249              -0.1100
-charge      250               0.1900
-charge      251              -0.0500
-charge      252              -0.2000
-charge      253               0.3100
-charge      254              -0.4600
-charge      255               0.3600
-charge      256              -0.8500
-charge      257               0.3700
-charge      258              -0.1500
-charge      259               0.1000
-charge      260              -0.0400
-charge      261               0.1000
-charge      262              -0.6000
-charge      263               0.5000
-charge      264              -0.5100
-charge      265               0.4500
-charge      266              -0.0700
-charge      267               0.0800
-charge      268               0.4100
-charge      269              -0.4000
-charge      270               0.3600
-charge      271              -0.4200
-charge      272               0.1000
-charge      273               0.1000
-charge      274              -0.1400
-charge      275               0.0800
-charge      276              -0.5600
-charge      277               0.5500
-charge      278              -0.5400
-charge      279               0.4600
-charge      280              -0.0600
-charge      281               0.1000
-charge      282               0.3800
-charge      283              -0.4800
-charge      284              -0.7900
-charge      285               0.3850
-charge      286               0.3550
-charge      287               0.1000
-charge      288               0.1000
-charge      289              -0.5300
-charge      290               0.2200
-charge      291              -0.5500
-charge      292               0.3800
-charge      293               0.1500
-charge      294               0.4400
-charge      295              -0.4900
-charge      296               0.2000
-charge      297              -0.5000
-charge      298               0.2000
-charge      299              -0.8100
-charge      300               0.3850
-charge      301               0.3550
-charge      302               0.2000
-charge      303               0.3500
-charge      304              -0.5600
-charge      305               0.4600
-charge      306              -0.5100
-charge      307               0.3400
-charge      308               0.1200
-charge      309               0.5200
-charge      310               0.3800
-charge      311              -0.8000
-charge      312               0.4000
-charge      313              -0.5100
-charge      314              -0.0100
-charge      315               0.1200
-charge      316              -0.0100
-charge      317               0.1400
-charge      318              -0.0100
-charge      319               0.1300
-charge      320              -0.6400
-charge      321               0.6500
-charge      322              -0.7400
-charge      323               0.6600
-charge      324              -0.0600
-charge      325               0.1000
-charge      326               0.4900
-charge      327              -0.3000
-charge      328               0.4800
-charge      329              -0.8100
-charge      330               0.4600
-charge      331               0.4300
-charge      332               0.1400
-charge      333               0.1400
-charge      334               0.0100
-charge      335               0.1600
-charge      336               0.7800
-charge      337              -0.6600
-charge      338              -0.4300
-charge      339               0.2000
-charge      340               0.1800
-charge      341              -0.0600
-charge      342               0.1200
-charge      343              -1.0000
-charge      344              -1.0000
-charge      345              -1.0000
-charge      346              -1.0000
-charge      347               1.0000
-charge      348               1.0000
-charge      349               1.0000
-charge      350               1.0000
-charge      351               1.0000
-charge      352               1.0000
-charge      353               2.0000
-charge      354               2.0000
-charge      355               2.0000
-charge      356               2.0000
-charge      357              -0.4000
-charge      358               0.1000
-charge      359              -0.9000
-charge      360              -0.2000
-charge      361               0.0600
-charge      362              -0.9800
-charge      363              -1.0700
-charge      364               0.1900
-charge      365               0.5100
-charge      366              -0.8200
-charge      367              -0.3000
-charge      368               0.0700
-charge      369              -1.3100
-charge      370               0.4000
-charge      371              -0.4000
-charge      372               0.0800
-charge      373               0.0000
-charge      374               0.0700
-charge      375              -0.9800
-charge      376              -1.3000
-charge      377               0.3000
-charge      378               2.5000
-charge      379              -0.2500
-charge      380              -0.8650
-charge      381               1.6200
-charge      382              -0.9200
-charge      383              -0.6000
-charge      384               0.3000
-charge      385              -0.0300
-charge      386               1.9200
-charge      387              -1.1200
-charge      388              -0.7000
-charge      389               0.4400
-charge      390              -0.1000
-charge      391               1.6200
-charge      392              -0.9700
-charge      393              -0.6300
-charge      394               0.2800
-charge      395              -0.0200
-charge      396              -0.5100
-charge      397               0.0800
-charge      398              -0.1400
-charge      399               0.3200
-charge      400               0.0200
-charge      401              -0.0400
-charge      402              -0.4700
-charge      403               0.1200
-charge      404               0.1400
-charge      405               0.2400
-charge      406               0.5100
-charge      407              -0.4300
-charge      408              -0.3300
-charge      409               0.1600
-charge      410               0.0300
-charge      411               0.6350
-charge      412               0.6250
-charge      413               0.1350
-charge      414              -0.2150
-charge      415               1.4800
-charge      416              -0.6800
-charge      417              -0.5400
-charge      418               0.1800
-charge      419              -1.0000
-charge      420               0.4400
-charge      421              -0.8000
-charge      422               0.4100
-charge      423               0.1800
-charge      424               0.0300
-charge      425               0.3900
-charge      426              -0.0600
-charge      427              -0.1800
-charge      428               0.0600
-charge      429               0.0000
-charge      430               0.0300
-charge      431               0.1900
-charge      432               0.2200
-charge      433               0.2500
-charge      434               1.3740
-charge      435              -0.6870
-charge      436               0.2450
-charge      437               0.1300
-charge      438              -0.4200
-charge      439              -0.0350
-charge      440               0.0250
-charge      441               0.0750
-charge      442              -0.0550
-charge      443               0.1300
-charge      444              -0.5700
-charge      445               0.4200
-charge      446              -0.0050
-charge      447               0.2950
-charge      448              -0.0150
-charge      449               0.0150
-charge      450               0.3850
-charge      451               0.2150
-charge      452              -0.4900
-charge      453              -0.5400
-charge      454               0.4600
-charge      455              -0.1150
-charge      456               0.0550
-charge      457               0.1150
-charge      458              -0.0300
-charge      459               0.0850
-charge      460               0.0000
-charge      461              -0.6780
-charge      462               0.4730
-charge      463              -0.4470
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-charge      468              -0.4680
-charge      469               0.1920
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-charge      471              -0.8390
-charge      472               0.8740
-charge      473               0.6530
-charge      474              -0.6890
-charge      475              -0.0320
-charge      476               0.0110
-charge      477               0.1970
-charge      478              -0.3310
-charge      479               0.3780
-charge      480              -0.1600
-charge      481              -0.0090
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-charge      483              -0.2390
-charge      484              -0.1630
-charge      485              -0.1490
-charge      486               0.3170
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-charge      489              -0.0590
-charge      490              -0.4910
-charge      491               0.2460
-charge      492              -0.3200
-charge      493              -0.0340
-charge      494               0.3010
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-charge      496               0.1500
-charge      497               0.1350
-charge      498              -0.2570
-charge      499               0.2750
-charge      500              -0.5630
-charge      501               0.1850
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-charge      503               0.3060
-charge      504               0.0780
-charge      505               0.0750
-charge      506               0.1870
-charge      507              -0.1900
-charge      508              -0.0190
-charge      509              -0.1540
-charge      510               0.1420
-charge      511               0.1260
-charge      512              -0.2570
-charge      513               0.5110
-charge      514              -0.5900
-charge      515               0.1690
-charge      516              -0.1480
-charge      517               0.0430
-charge      518               0.0910
-charge      519               0.1810
-charge      520              -0.1220
-charge      521              -0.4130
-charge      522               0.4050
-charge      523              -0.4550
-charge      524               0.2500
-charge      525               0.0530
-charge      526               0.1840
-charge      527               0.0980
-charge      528              -0.5000
-charge      529               0.0010
-charge      530              -0.3900
-charge      531              -0.2700
-charge      532              -0.1270
-charge      533              -0.1080
-charge      534              -0.2580
-charge      535               0.2200
-charge      536               0.2250
-charge      537               0.3760
-charge      538               0.1470
-charge      539               0.1720
-charge      540               0.1550
-charge      541               0.1070
-charge      542               0.1100
-charge      543               0.1400
-charge      544              -0.6940
-charge      545               0.4250
-charge      546              -0.3590
-charge      547              -0.0080
-charge      548              -0.1970
-charge      549              -0.1120
-charge      550              -0.0700
-charge      551              -0.3070
-charge      552               0.5630
-charge      553              -0.0510
-charge      554               0.0280
-charge      555               0.1460
-charge      556               0.1190
-charge      557               0.1330
-charge      558               0.1130
-charge      559               0.1140
-charge      560               0.1570
-charge      561              -0.7600
-charge      562               0.6790
-charge      563              -0.7880
-charge      564               0.7360
-charge      565               0.0380
-charge      566               0.3430
-charge      567              -0.6420
-charge      568               0.4520
-charge      569              -0.6820
-charge      570               0.0240
-charge      571               0.1010
-charge      572               0.0860
-charge      573               0.4130
-charge      574              -0.0300
-charge      575               0.2420
-charge      576              -0.5150
-charge      577               0.2280
-charge      578              -0.2990
-charge      579               0.1010
-charge      580               0.0680
-charge      581               0.2050
-charge      582              -0.9510
-charge      583               0.9650
-charge      584              -0.0140
-charge      585               0.1300
-charge      586               0.0520
-charge      587              -0.5990
-charge      588               0.3920
-charge      589              -0.3480
-charge      590               0.0200
-charge      591              -0.0420
-charge      592               0.3470
-charge      593              -0.1960
-charge      594               0.0320
-charge      595               0.1460
-charge      596               0.1080
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-charge      598               0.1220
-charge      599               0.1660
-charge      600              -0.5800
-charge      601               0.1730
-charge      602              -0.3950
-charge      603              -0.1990
-charge      604               0.1180
-charge      605               0.0930
-charge      606               0.2080
-charge      607               0.0980
-charge      608              -0.1390
-charge      609              -0.0790
-charge      610               0.0990
-charge      611              -0.1680
-charge      612              -0.1080
-charge      613              -0.1890
-charge      614              -0.1290
-charge      615              -0.1690
-charge      616              -0.1090
-charge      617              -0.1380
-charge      618              -0.0780
-charge      619              -0.0250
-charge      620               0.0350
-charge      621              -0.0380
-charge      622               0.0220
-charge      623              -0.3340
-charge      624               0.2550
-charge      625               0.5230
-charge      626               0.5000
-charge      627              -0.1400
-charge      628               0.2275
-charge      629               0.1400
-charge      630              -0.0080
-charge      631               0.5880
-charge      632              -0.1030
-charge      633              -0.3320
-charge      634               0.0400
-charge      635               0.3420
-charge      636              -0.0500
-charge      637              -0.2050
-charge      638               3.0000
-charge      639               4.0000
-charge      640               3.0000
-charge      641               0.6190
-charge      642              -0.3950
-charge      643               0.1740
-charge      644               3.0000
-charge      645               3.0000
-charge      646               3.0000
-charge      647               3.0000
-charge      648               3.0000
-charge      649              -0.3440
-charge      650              -0.6280
-charge      651               0.2000
-charge      652              -0.1200
-charge      653              -0.0600
-charge      654               0.0000
-charge      655              -0.2300
-charge      656               0.0300
-charge      657              -0.0990
-charge      658               0.0990
-charge      659               0.2200
-charge      660              -0.2200
-charge      661               0.1300
-charge      662              -0.1300
-charge      663              -0.2200
-charge      664               0.2200
-charge      665               0.1500
-charge      666               0.4500
-charge      667              -0.2000
-charge      668               0.2000
-charge      669              -0.2000
-charge      670               0.2000
-charge      671              -0.2000
-charge      672               0.1000
-charge      673              -0.1000
-charge      674               0.0550
-charge      675              -0.2200
-charge      676               0.0650
-charge      677               0.0130
-charge      678              -0.1060
-charge      679              -0.0900
-charge      680              -0.1190
-charge      681               0.1410
-charge      682               0.1290
-charge      683               0.8270
-charge      684              -0.8850
-charge      685               0.4260
-charge      686               0.4650
-charge      687               0.1190
-charge      688              -0.0200
-charge      689               0.0400
-charge      690              -0.6200
-charge      691              -0.7850
-charge      692              -0.7850
-charge      693               0.5500
-charge      694              -0.5600
-charge      695               0.4600
-charge      696              -0.0800
-charge      697              -0.0200
-charge      698               0.0400
-charge      699               0.1000
-charge      700               0.0600
-charge      701               0.5400
-charge      702              -0.3700
-charge      703               0.0200
-charge      704               0.0600
-charge      705               0.0800
-charge      706               0.1400
-charge      707               0.2000
-charge      708               0.6500
-charge      709               0.0900
-charge      710               0.0350
-charge      711              -0.9000
-charge      712              -0.5000
-charge      713               0.8600
-charge      714              -0.4500
-charge      715               0.2100
-charge      716               0.1600
-charge      717              -0.1000
-charge      718               0.0300
-charge      719               0.0300
-charge      720               0.0600
-charge      721              -0.7800
-charge      722               0.9684
-charge      723              -0.5081
-charge      724              -0.0080
-charge      725               0.1720
-charge      726               1.3400
-charge      727              -0.3900
-charge      728               0.7940
-charge      729              -0.5980
-charge      730              -0.9000
-charge      731              -0.7800
-charge      732              -0.6300
-charge      733               0.0000
-charge      734               0.0200
-charge      735               0.0300
-charge      736               0.0600
-charge      737               0.0800
-charge      738               0.0900
-charge      739               0.3600
-charge      740               0.3800
-charge      741               0.0600
-charge      742               0.1200
-charge      743               0.1800
-charge      744               0.1400
-charge      745               0.1500
-charge      746               0.1800
-charge      747               0.2000
-charge      748               0.2100
-charge      749               0.1150
-charge      750               0.1750
-charge      751               0.2350
-charge      752               0.1950
-charge      753               0.1525
-charge      754               0.1350
-charge      755              -0.2100
-charge      756               0.2000
-charge      757               0.0100
-charge      758               0.0100
-charge      759               0.0100
-charge      760               0.0600
-charge      761               0.4500
-charge      762               0.4800
-charge      763               0.5100
-charge      764              -0.6550
-charge      765               0.3900
-charge      766              -0.5000
-charge      767              -0.5600
-charge      768              -0.6000
-charge      769               0.0000
-charge      770              -0.1000
-charge      771               0.2900
-charge      772               0.0900
-charge      773               0.1500
-charge      774               0.2100
-charge      775               0.2700
-charge      776               0.0960
-charge      777              -0.0390
-charge      778               0.0270
-charge      779               0.0110
-charge      780               0.0740
-charge      781              -0.0290
-charge      782               0.7000
-charge      783              -0.3520
-charge      784              -0.7090
-charge      785               0.3170
-charge      786              -0.2200
-charge      787               0.0200
-charge      788               0.1000
-charge      789               0.1200
-charge      790               0.2200
-charge      791               0.3600
-charge      792               0.2400
-charge      793               0.1200
-charge      794               0.4800
-charge      795              -0.1200
-charge      796               0.2500
-charge      797               0.1500
-charge      798              -0.0800
-charge      799              -0.1060
-charge      800              -0.2000
-charge      801              -0.0060
-charge      802               0.1030
-charge      803               0.0970
-charge      804               0.2000
-charge      805              -0.2000
-charge      806              -0.0060
-charge      807               0.1030
-charge      808               0.0970
-charge      809               0.2000
-charge      810              -0.0800
-charge      811              -0.0800
-charge      812              -0.0800
-charge      813               0.1000
-charge      814              -0.2500
-charge      815               0.6000
-charge      816              -0.1500
-charge      817              -0.0250
-charge      818              -0.0450
-charge      819               0.1450
-charge      820               0.8880
-charge      821               1.0030
-charge      822              -0.6580
-charge      823              -0.6340
-charge      824               0.4110
-charge      825              -0.4420
-charge      826               0.4350
-charge      827               0.2250
-charge      828               0.2550
-charge      829              -0.0340
-charge      830               0.0030
-charge      831               0.3000
-charge      832              -0.0400
-charge      833              -0.0575
-charge      834               2.0000
-charge      835              -0.0700
-charge      836               0.0300
-charge      837               0.1300
-charge      838              -0.1300
-charge      839               0.1000
-charge      840              -0.6850
-charge      841               0.1550
-charge      842              -0.1000
-charge      843              -0.4270
-charge      844               0.2180
-charge      845               0.6000
-charge      846              -0.6000
-charge      847              -0.3600
-charge      848               0.0000
-charge      849               0.0600
-charge      850               0.1200
-charge      851               0.1800
-charge      852               0.0600
-charge      853               0.5700
-charge      854              -0.5700
-charge      855               0.0000
-charge      856               0.0200
-charge      857              -0.0400
-charge      858               0.0000
-charge      859               0.0600
-charge      860              -0.0700
-charge      861              -0.1400
-charge      862               0.1700
-charge      863               0.1100
-charge      864               0.1500
-charge      865               0.1700
-charge      866               1.0000
-charge      867               0.8500
-charge      868               0.7000
-charge      869               0.5500
-charge      870              -0.1000
-charge      871              -0.4300
-charge      872              -0.3700
-charge      873              -0.3100
-charge      874              -0.2500
-charge      875              -1.0000
-charge      876              -1.0000
-charge      877              -1.0000
-charge      878              -1.0000
-charge      879               1.0000
-charge      880               1.0000
-charge      881               1.0000
-charge      882               1.0000
-charge      883               1.0000
-charge      884               2.0000
-charge      885               2.0000
-charge      886               2.0000
-charge      887               2.0000
-charge      888              -0.0500
-charge      889               0.0500
-charge      890               0.1500
-charge      891               0.2500
-charge      892               0.1000
-charge      893               0.1150
-charge      894               0.1350
-charge      895               0.0150
-charge      896               0.1550
-charge      897               0.0000
-charge      898              -0.1150
-charge      899               0.1500
-charge      900              -0.2500
-charge      901              -0.1000
-charge      902               0.0500
-charge      903              -0.1000
-charge      904               0.2000
-charge      905              -0.2500
-charge      906               0.0880
-
-
-      ########################################
-      ##                                    ##
-      ##  Biopolymer Atom Type Conversions  ##
-      ##                                    ##
-      ########################################
-
-
-biotype       1    N       "Glycine"                         180
-biotype       2    CA      "Glycine"                         165
-biotype       3    C       "Glycine"                         177
-biotype       4    HN      "Glycine"                         183
-biotype       5    O       "Glycine"                         178
-biotype       6    HA      "Glycine"                          85
-biotype       7    N       "Alanine"                         180
-biotype       8    CA      "Alanine"                         166
-biotype       9    C       "Alanine"                         177
-biotype      10    HN      "Alanine"                         183
-biotype      11    O       "Alanine"                         178
-biotype      12    HA      "Alanine"                          85
-biotype      13    CB      "Alanine"                          80
-biotype      14    HB      "Alanine"                          85
-biotype      15    N       "Valine"                          180
-biotype      16    CA      "Valine"                          166
-biotype      17    C       "Valine"                          177
-biotype      18    HN      "Valine"                          183
-biotype      19    O       "Valine"                          178
-biotype      20    HA      "Valine"                           85
-biotype      21    CB      "Valine"                           82
-biotype      22    HB      "Valine"                           85
-biotype      23    CG1     "Valine"                           80
-biotype      24    HG1     "Valine"                           85
-biotype      25    CG2     "Valine"                           80
-biotype      26    HG2     "Valine"                           85
-biotype      27    N       "Leucine"                         180
-biotype      28    CA      "Leucine"                         166
-biotype      29    C       "Leucine"                         177
-biotype      30    HN      "Leucine"                         183
-biotype      31    O       "Leucine"                         178
-biotype      32    HA      "Leucine"                          85
-biotype      33    CB      "Leucine"                          81
-biotype      34    HB      "Leucine"                          85
-biotype      35    CG      "Leucine"                          82
-biotype      36    HG      "Leucine"                          85
-biotype      37    CD1     "Leucine"                          80
-biotype      38    HD1     "Leucine"                          85
-biotype      39    CD2     "Leucine"                          80
-biotype      40    HD2     "Leucine"                          85
-biotype      41    N       "Isoleucine"                      180
-biotype      42    CA      "Isoleucine"                      166
-biotype      43    C       "Isoleucine"                      177
-biotype      44    HN      "Isoleucine"                      183
-biotype      45    O       "Isoleucine"                      178
-biotype      46    HA      "Isoleucine"                       85
-biotype      47    CB      "Isoleucine"                       82
-biotype      48    HB      "Isoleucine"                       85
-biotype      49    CG1     "Isoleucine"                       80
-biotype      50    HG1     "Isoleucine"                       85
-biotype      51    CG2     "Isoleucine"                       81
-biotype      52    HG2     "Isoleucine"                       85
-biotype      53    CD      "Isoleucine"                       80
-biotype      54    HD      "Isoleucine"                       85
-biotype      55    N       "Serine"                          180
-biotype      56    CA      "Serine"                          166
-biotype      57    C       "Serine"                          177
-biotype      58    HN      "Serine"                          183
-biotype      59    O       "Serine"                          178
-biotype      60    HA      "Serine"                           85
-biotype      61    CB      "Serine"                           99
-biotype      62    HB      "Serine"                           85
-biotype      63    OG      "Serine"                           96
-biotype      64    HG      "Serine"                           97
-biotype      65    N       "Threonine"                       180
-biotype      66    CA      "Threonine"                       166
-biotype      67    C       "Threonine"                       177
-biotype      68    HN      "Threonine"                       183
-biotype      69    O       "Threonine"                       178
-biotype      70    HA      "Threonine"                        85
-biotype      71    CB      "Threonine"                       100
-biotype      72    HB      "Threonine"                        85
-biotype      73    OG1     "Threonine"                        96
-biotype      74    HG1     "Threonine"                        97
-biotype      75    CG2     "Threonine"                        80
-biotype      76    HG2     "Threonine"                        85
-biotype      77    N       "Cysteine (SH)"                   180
-biotype      78    CA      "Cysteine (SH)"                   166
-biotype      79    C       "Cysteine (SH)"                   177
-biotype      80    HN      "Cysteine (SH)"                   183
-biotype      81    O       "Cysteine (SH)"                   178
-biotype      82    HA      "Cysteine (SH)"                    85
-biotype      83    CB      "Cysteine (SH)"                   148
-biotype      84    HB      "Cysteine (SH)"                    85
-biotype      85    SG      "Cysteine (SH)"                   142
-biotype      86    HG      "Cysteine (SH)"                   146
-biotype      87    N       "Cystine (SS)"                    180
-biotype      88    CA      "Cystine (SS)"                    166
-biotype      89    C       "Cystine (SS)"                    177
-biotype      90    HN      "Cystine (SS)"                    183
-biotype      91    O       "Cystine (SS)"                    178
-biotype      92    HA      "Cystine (SS)"                     85
-biotype      93    CB      "Cystine (SS)"                    156
-biotype      94    HB      "Cystine (SS)"                     85
-biotype      95    SG      "Cystine (SS)"                    145
-biotype      96    N       "Cysteine (S-)"                    -1
-biotype      97    CA      "Cysteine (S-)"                    -1
-biotype      98    C       "Cysteine (S-)"                    -1
-biotype      99    HN      "Cysteine (S-)"                    -1
-biotype     100    O       "Cysteine (S-)"                    -1
-biotype     101    HA      "Cysteine (S-)"                    -1
-biotype     102    CB      "Cysteine (S-)"                    -1
-biotype     103    HB      "Cysteine (S-)"                    -1
-biotype     104    SG      "Cysteine (S-)"                    -1
-biotype     105    N       "Proline"                         181
-biotype     106    CA      "Proline"                         188
-biotype     107    C       "Proline"                         177
-biotype     108    O       "Proline"                         178
-biotype     109    HA      "Proline"                          85
-biotype     110    CB      "Proline"                          81
-biotype     111    HB      "Proline"                          85
-biotype     112    CG      "Proline"                          81
-biotype     113    HG      "Proline"                          85
-biotype     114    CD      "Proline"                         187
-biotype     115    HD      "Proline"                          85
-biotype     116    N       "Phenylalanine"                   180
-biotype     117    CA      "Phenylalanine"                   166
-biotype     118    C       "Phenylalanine"                   177
-biotype     119    HN      "Phenylalanine"                   183
-biotype     120    O       "Phenylalanine"                   178
-biotype     121    HA      "Phenylalanine"                    85
-biotype     122    CB      "Phenylalanine"                    94
-biotype     123    HB      "Phenylalanine"                    85
-biotype     124    CG      "Phenylalanine"                    90
-biotype     125    CD      "Phenylalanine"                    90
-biotype     126    HD      "Phenylalanine"                    91
-biotype     127    CE      "Phenylalanine"                    90
-biotype     128    HE      "Phenylalanine"                    91
-biotype     129    CZ      "Phenylalanine"                    90
-biotype     130    HZ      "Phenylalanine"                    91
-biotype     131    N       "Tyrosine"                        180
-biotype     132    CA      "Tyrosine"                        166
-biotype     133    C       "Tyrosine"                        177
-biotype     134    HN      "Tyrosine"                        183
-biotype     135    O       "Tyrosine"                        178
-biotype     136    HA      "Tyrosine"                         85
-biotype     137    CB      "Tyrosine"                         94
-biotype     138    HB      "Tyrosine"                         85
-biotype     139    CG      "Tyrosine"                         90
-biotype     140    CD      "Tyrosine"                         90
-biotype     141    HD      "Tyrosine"                         91
-biotype     142    CE      "Tyrosine"                         90
-biotype     143    HE      "Tyrosine"                         91
-biotype     144    CZ      "Tyrosine"                        108
-biotype     145    OH      "Tyrosine"                        109
-biotype     146    HH      "Tyrosine"                        110
-biotype     147    N       "Tyrosine (O-)"                    -1
-biotype     148    CA      "Tyrosine (O-)"                    -1
-biotype     149    C       "Tyrosine (O-)"                    -1
-biotype     150    HN      "Tyrosine (O-)"                    -1
-biotype     151    O       "Tyrosine (O-)"                    -1
-biotype     152    HA      "Tyrosine (O-)"                    -1
-biotype     153    CB      "Tyrosine (O-)"                    -1
-biotype     154    HB      "Tyrosine (O-)"                    -1
-biotype     155    CG      "Tyrosine (O-)"                    -1
-biotype     156    CD      "Tyrosine (O-)"                    -1
-biotype     157    HD      "Tyrosine (O-)"                    -1
-biotype     158    CE      "Tyrosine (O-)"                    -1
-biotype     159    HE      "Tyrosine (O-)"                    -1
-biotype     160    CZ      "Tyrosine (O-)"                    -1
-biotype     161    OH      "Tyrosine (O-)"                    -1
-biotype     162    N       "Tryptophan"                      180
-biotype     163    CA      "Tryptophan"                      166
-biotype     164    C       "Tryptophan"                      177
-biotype     165    HN      "Tryptophan"                      183
-biotype     166    O       "Tryptophan"                      178
-biotype     167    HA      "Tryptophan"                       85
-biotype     168    CB      "Tryptophan"                       81
-biotype     169    HB      "Tryptophan"                       85
-biotype     170    CG      "Tryptophan"                      441
-biotype     171    CD1     "Tryptophan"                      455
-biotype     172    HD1     "Tryptophan"                       91
-biotype     173    CD2     "Tryptophan"                      442
-biotype     174    NE1     "Tryptophan"                      444
-biotype     175    HE1     "Tryptophan"                      445
-biotype     176    CE2     "Tryptophan"                      443
-biotype     177    CE3     "Tryptophan"                       90
-biotype     178    HE3     "Tryptophan"                       91
-biotype     179    CZ2     "Tryptophan"                       90
-biotype     180    HZ2     "Tryptophan"                       91
-biotype     181    CZ3     "Tryptophan"                       90
-biotype     182    HZ3     "Tryptophan"                       91
-biotype     183    CH2     "Tryptophan"                       90
-biotype     184    HH2     "Tryptophan"                       91
-biotype     185    N       "Histidine (+)"                   180
-biotype     186    CA      "Histidine (+)"                   166
-biotype     187    C       "Histidine (+)"                   177
-biotype     188    HN      "Histidine (+)"                   183
-biotype     189    O       "Histidine (+)"                   178
-biotype     190    HA      "Histidine (+)"                    85
-biotype     191    CB      "Histidine (+)"                   446
-biotype     192    HB      "Histidine (+)"                    85
-biotype     193    CG      "Histidine (+)"                   451
-biotype     194    ND1     "Histidine (+)"                   453
-biotype     195    HD1     "Histidine (+)"                   454
-biotype     196    CD2     "Histidine (+)"                   451
-biotype     197    HD2     "Histidine (+)"                    91
-biotype     198    CE1     "Histidine (+)"                   450
-biotype     199    HE1     "Histidine (+)"                    91
-biotype     200    NE2     "Histidine (+)"                   453
-biotype     201    HE2     "Histidine (+)"                   454
-biotype     202    N       "Histidine (HD)"                  180
-biotype     203    CA      "Histidine (HD)"                  166
-biotype     204    C       "Histidine (HD)"                  177
-biotype     205    HN      "Histidine (HD)"                  183
-biotype     206    O       "Histidine (HD)"                  178
-biotype     207    HA      "Histidine (HD)"                   85
-biotype     208    CB      "Histidine (HD)"                  446
-biotype     209    HB      "Histidine (HD)"                   85
-biotype     210    CG      "Histidine (HD)"                  449
-biotype     211    ND1     "Histidine (HD)"                  444
-biotype     212    HD1     "Histidine (HD)"                  445
-biotype     213    CD2     "Histidine (HD)"                  448
-biotype     214    HD2     "Histidine (HD)"                   91
-biotype     215    CE1     "Histidine (HD)"                  447
-biotype     216    HE1     "Histidine (HD)"                   91
-biotype     217    NE2     "Histidine (HD)"                  452
-biotype     218    N       "Histidine (HE)"                  180
-biotype     219    CA      "Histidine (HE)"                  166
-biotype     220    C       "Histidine (HE)"                  177
-biotype     221    HN      "Histidine (HE)"                  183
-biotype     222    O       "Histidine (HE)"                  178
-biotype     223    HA      "Histidine (HE)"                   85
-biotype     224    CB      "Histidine (HE)"                  446
-biotype     225    HB      "Histidine (HE)"                   85
-biotype     226    CG      "Histidine (HE)"                  448
-biotype     227    ND1     "Histidine (HE)"                  452
-biotype     228    CD2     "Histidine (HE)"                  449
-biotype     229    HD2     "Histidine (HE)"                   91
-biotype     230    CE1     "Histidine (HE)"                  447
-biotype     231    HE1     "Histidine (HE)"                   91
-biotype     232    NE2     "Histidine (HE)"                  444
-biotype     233    HE2     "Histidine (HE)"                  445
-biotype     234    N       "Aspartic Acid"                   180
-biotype     235    CA      "Aspartic Acid"                   166
-biotype     236    C       "Aspartic Acid"                   177
-biotype     237    HN      "Aspartic Acid"                   183
-biotype     238    O       "Aspartic Acid"                   178
-biotype     239    HA      "Aspartic Acid"                    85
-biotype     240    CB      "Aspartic Acid"                   216
-biotype     241    HB      "Aspartic Acid"                    85
-biotype     242    CG      "Aspartic Acid"                   213
-biotype     243    OD      "Aspartic Acid"                   214
-biotype     244    N       "Aspartic Acid (COOH)"             -1
-biotype     245    CA      "Aspartic Acid (COOH)"             -1
-biotype     246    C       "Aspartic Acid (COOH)"             -1
-biotype     247    HN      "Aspartic Acid (COOH)"             -1
-biotype     248    O       "Aspartic Acid (COOH)"             -1
-biotype     249    HA      "Aspartic Acid (COOH)"             -1
-biotype     250    CB      "Aspartic Acid (COOH)"             -1
-biotype     251    HB      "Aspartic Acid (COOH)"             -1
-biotype     252    CG      "Aspartic Acid (COOH)"             -1
-biotype     253    OD1     "Aspartic Acid (COOH)"             -1
-biotype     254    OD2     "Aspartic Acid (COOH)"             -1
-biotype     255    HD2     "Aspartic Acid (COOH)"             -1
-biotype     256    N       "Asparagine"                      180
-biotype     257    CA      "Asparagine"                      166
-biotype     258    C       "Asparagine"                      177
-biotype     259    HN      "Asparagine"                      183
-biotype     260    O       "Asparagine"                      178
-biotype     261    HA      "Asparagine"                       85
-biotype     262    CB      "Asparagine"                       81
-biotype     263    HB      "Asparagine"                       85
-biotype     264    CG      "Asparagine"                      177
-biotype     265    OD1     "Asparagine"                      178
-biotype     266    ND2     "Asparagine"                      179
-biotype     267    HD2     "Asparagine"                      182
-biotype     268    N       "Glutamic Acid"                   180
-biotype     269    CA      "Glutamic Acid"                   166
-biotype     270    C       "Glutamic Acid"                   177
-biotype     271    HN      "Glutamic Acid"                   183
-biotype     272    O       "Glutamic Acid"                   178
-biotype     273    HA      "Glutamic Acid"                    85
-biotype     274    CB      "Glutamic Acid"                    81
-biotype     275    HB      "Glutamic Acid"                    85
-biotype     276    CG      "Glutamic Acid"                   216
-biotype     277    HG      "Glutamic Acid"                    85
-biotype     278    CD      "Glutamic Acid"                   213
-biotype     279    OE      "Glutamic Acid"                   214
-biotype     280    N       "Glutamic Acid (COOH)"             -1
-biotype     281    CA      "Glutamic Acid (COOH)"             -1
-biotype     282    C       "Glutamic Acid (COOH)"             -1
-biotype     283    HN      "Glutamic Acid (COOH)"             -1
-biotype     284    O       "Glutamic Acid (COOH)"             -1
-biotype     285    HA      "Glutamic Acid (COOH)"             -1
-biotype     286    CB      "Glutamic Acid (COOH)"             -1
-biotype     287    HB      "Glutamic Acid (COOH)"             -1
-biotype     288    CG      "Glutamic Acid (COOH)"             -1
-biotype     289    HG      "Glutamic Acid (COOH)"             -1
-biotype     290    CD      "Glutamic Acid (COOH)"             -1
-biotype     291    OE1     "Glutamic Acid (COOH)"             -1
-biotype     292    OE2     "Glutamic Acid (COOH)"             -1
-biotype     293    HE2     "Glutamic Acid (COOH)"             -1
-biotype     294    N       "Glutamine"                       180
-biotype     295    CA      "Glutamine"                       166
-biotype     296    C       "Glutamine"                       177
-biotype     297    HN      "Glutamine"                       183
-biotype     298    O       "Glutamine"                       178
-biotype     299    HA      "Glutamine"                        85
-biotype     300    CB      "Glutamine"                        81
-biotype     301    HB      "Glutamine"                        85
-biotype     302    CG      "Glutamine"                        81
-biotype     303    HG      "Glutamine"                        85
-biotype     304    CD      "Glutamine"                       177
-biotype     305    OE1     "Glutamine"                       178
-biotype     306    NE2     "Glutamine"                       179
-biotype     307    HE2     "Glutamine"                       182
-biotype     308    N       "Methionine"                      180
-biotype     309    CA      "Methionine"                      166
-biotype     310    C       "Methionine"                      177
-biotype     311    HN      "Methionine"                      183
-biotype     312    O       "Methionine"                      178
-biotype     313    HA      "Methionine"                       85
-biotype     314    CB      "Methionine"                       81
-biotype     315    HB      "Methionine"                       85
-biotype     316    CG      "Methionine"                      152
-biotype     317    HG      "Methionine"                       85
-biotype     318    SD      "Methionine"                      144
-biotype     319    CE      "Methionine"                      151
-biotype     320    HE      "Methionine"                       85
-biotype     321    N       "Lysine"                          180
-biotype     322    CA      "Lysine"                          166
-biotype     323    C       "Lysine"                          177
-biotype     324    HN      "Lysine"                          183
-biotype     325    O       "Lysine"                          178
-biotype     326    HA      "Lysine"                           85
-biotype     327    CB      "Lysine"                           81
-biotype     328    HB      "Lysine"                           85
-biotype     329    CG      "Lysine"                           81
-biotype     330    HG      "Lysine"                           85
-biotype     331    CD      "Lysine"                           81
-biotype     332    HD      "Lysine"                           85
-biotype     333    CE      "Lysine"                          235
-biotype     334    HE      "Lysine"                           85
-biotype     335    NZ      "Lysine"                          230
-biotype     336    HZ      "Lysine"                          233
-biotype     337    N       "Lysine (NH2)"                     -1
-biotype     338    CA      "Lysine (NH2)"                     -1
-biotype     339    C       "Lysine (NH2)"                     -1
-biotype     340    HN      "Lysine (NH2)"                     -1
-biotype     341    O       "Lysine (NH2)"                     -1
-biotype     342    HA      "Lysine (NH2)"                     -1
-biotype     343    CB      "Lysine (NH2)"                     -1
-biotype     344    HB      "Lysine (NH2)"                     -1
-biotype     345    CG      "Lysine (NH2)"                     -1
-biotype     346    HG      "Lysine (NH2)"                     -1
-biotype     347    CD      "Lysine (NH2)"                     -1
-biotype     348    HD      "Lysine (NH2)"                     -1
-biotype     349    CE      "Lysine (NH2)"                     -1
-biotype     350    HE      "Lysine (NH2)"                     -1
-biotype     351    NZ      "Lysine (NH2)"                     -1
-biotype     352    HZ      "Lysine (NH2)"                     -1
-biotype     353    N       "Arginine"                        180
-biotype     354    CA      "Arginine"                        166
-biotype     355    C       "Arginine"                        177
-biotype     356    HN      "Arginine"                        183
-biotype     357    O       "Arginine"                        178
-biotype     358    HA      "Arginine"                         85
-biotype     359    CB      "Arginine"                         81
-biotype     360    HB      "Arginine"                         85
-biotype     361    CG      "Arginine"                        251
-biotype     362    HG      "Arginine"                         85
-biotype     363    CD      "Arginine"                        250
-biotype     364    HD      "Arginine"                         85
-biotype     365    NE      "Arginine"                        246
-biotype     366    HE      "Arginine"                        247
-biotype     367    CZ      "Arginine"                        245
-biotype     368    NH      "Arginine"                        243
-biotype     369    HH      "Arginine"                        244
-biotype     370    N       "Ornithine"                       180
-biotype     371    CA      "Ornithine"                       166
-biotype     372    C       "Ornithine"                       177
-biotype     373    HN      "Ornithine"                       183
-biotype     374    O       "Ornithine"                       178
-biotype     375    HA      "Ornithine"                        85
-biotype     376    CB      "Ornithine"                        81
-biotype     377    HB      "Ornithine"                        85
-biotype     378    CG      "Ornithine"                        81
-biotype     379    HG      "Ornithine"                        85
-biotype     380    CD      "Ornithine"                       235
-biotype     381    HD      "Ornithine"                        85
-biotype     382    NE      "Ornithine"                       230
-biotype     383    HE      "Ornithine"                       233
-biotype     384    N       "MethylAlanine (AIB)"             180
-biotype     385    CA      "MethylAlanine (AIB)"             167
-biotype     386    C       "MethylAlanine (AIB)"             177
-biotype     387    HN      "MethylAlanine (AIB)"             183
-biotype     388    O       "MethylAlanine (AIB)"             178
-biotype     389    CB      "MethylAlanine (AIB)"              80
-biotype     390    HB      "MethylAlanine (AIB)"              85
-biotype     391    N       "Pyroglutamic Acid"               180
-biotype     392    CA      "Pyroglutamic Acid"               166
-biotype     393    C       "Pyroglutamic Acid"               177
-biotype     394    HN      "Pyroglutamic Acid"               183
-biotype     395    O       "Pyroglutamic Acid"               178
-biotype     396    HA      "Pyroglutamic Acid"                85
-biotype     397    CB      "Pyroglutamic Acid"                81
-biotype     398    HB      "Pyroglutamic Acid"                85
-biotype     399    CG      "Pyroglutamic Acid"               216
-biotype     400    HG      "Pyroglutamic Acid"                85
-biotype     401    CD      "Pyroglutamic Acid"               177
-biotype     402    OE      "Pyroglutamic Acid"               178
-biotype     403    N       "N-Terminal GLY"                  230
-biotype     404    CA      "N-Terminal GLY"                  235
-biotype     405    C       "N-Terminal GLY"                  177
-biotype     406    HN      "N-Terminal GLY"                  233
-biotype     407    O       "N-Terminal GLY"                  178
-biotype     408    HA      "N-Terminal GLY"                   85
-biotype     409    N       "N-Terminal ALA"                  230
-biotype     410    CA      "N-Terminal ALA"                  236
-biotype     411    C       "N-Terminal ALA"                  177
-biotype     412    HN      "N-Terminal ALA"                  233
-biotype     413    O       "N-Terminal ALA"                  178
-biotype     414    HA      "N-Terminal ALA"                   85
-biotype     415    N       "N-Terminal VAL"                  230
-biotype     416    CA      "N-Terminal VAL"                  236
-biotype     417    C       "N-Terminal VAL"                  177
-biotype     418    HN      "N-Terminal VAL"                  233
-biotype     419    O       "N-Terminal VAL"                  178
-biotype     420    HA      "N-Terminal VAL"                   85
-biotype     421    N       "N-Terminal LEU"                  230
-biotype     422    CA      "N-Terminal LEU"                  236
-biotype     423    C       "N-Terminal LEU"                  177
-biotype     424    HN      "N-Terminal LEU"                  233
-biotype     425    O       "N-Terminal LEU"                  178
-biotype     426    HA      "N-Terminal LEU"                   85
-biotype     427    N       "N-Terminal ILE"                  230
-biotype     428    CA      "N-Terminal ILE"                  236
-biotype     429    C       "N-Terminal ILE"                  177
-biotype     430    HN      "N-Terminal ILE"                  233
-biotype     431    O       "N-Terminal ILE"                  178
-biotype     432    HA      "N-Terminal ILE"                   85
-biotype     433    N       "N-Terminal SER"                  230
-biotype     434    CA      "N-Terminal SER"                  236
-biotype     435    C       "N-Terminal SER"                  177
-biotype     436    HN      "N-Terminal SER"                  233
-biotype     437    O       "N-Terminal SER"                  178
-biotype     438    HA      "N-Terminal SER"                   85
-biotype     439    N       "N-Terminal THR"                  230
-biotype     440    CA      "N-Terminal THR"                  236
-biotype     441    C       "N-Terminal THR"                  177
-biotype     442    HN      "N-Terminal THR"                  233
-biotype     443    O       "N-Terminal THR"                  178
-biotype     444    HA      "N-Terminal THR"                   85
-biotype     445    N       "N-Terminal CYS (SH)"             230
-biotype     446    CA      "N-Terminal CYS (SH)"             236
-biotype     447    C       "N-Terminal CYS (SH)"             177
-biotype     448    HN      "N-Terminal CYS (SH)"             233
-biotype     449    O       "N-Terminal CYS (SH)"             178
-biotype     450    HA      "N-Terminal CYS (SH)"              85
-biotype     451    N       "N-Terminal CYX (SS)"             230
-biotype     452    CA      "N-Terminal CYX (SS)"             236
-biotype     453    C       "N-Terminal CYX (SS)"             177
-biotype     454    HN      "N-Terminal CYX (SS)"             233
-biotype     455    O       "N-Terminal CYX (SS)"             178
-biotype     456    HA      "N-Terminal CYX (SS)"              85
-biotype     457    N       "N-Terminal CYD (S-)"              -1
-biotype     458    CA      "N-Terminal CYD (S-)"              -1
-biotype     459    C       "N-Terminal CYD (S-)"              -1
-biotype     460    HN      "N-Terminal CYD (S-)"              -1
-biotype     461    O       "N-Terminal CYD (S-)"              -1
-biotype     462    HA      "N-Terminal CYD (S-)"              -1
-biotype     463    N       "N-Terminal PRO"                  252
-biotype     464    CA      "N-Terminal PRO"                  238
-biotype     465    C       "N-Terminal PRO"                  177
-biotype     466    HN      "N-Terminal PRO"                  253
-biotype     467    O       "N-Terminal PRO"                  178
-biotype     468    HA      "N-Terminal PRO"                   85
-biotype     469    CD      "N-Terminal PRO"                  239
-biotype     470    HD      "N-Terminal PRO"                   85
-biotype     471    N       "N-Terminal PHE"                  230
-biotype     472    CA      "N-Terminal PHE"                  236
-biotype     473    C       "N-Terminal PHE"                  177
-biotype     474    HN      "N-Terminal PHE"                  233
-biotype     475    O       "N-Terminal PHE"                  178
-biotype     476    HA      "N-Terminal PHE"                   85
-biotype     477    N       "N-Terminal TYR"                  230
-biotype     478    CA      "N-Terminal TYR"                  236
-biotype     479    C       "N-Terminal TYR"                  177
-biotype     480    HN      "N-Terminal TYR"                  233
-biotype     481    O       "N-Terminal TYR"                  178
-biotype     482    HA      "N-Terminal TYR"                   85
-biotype     483    N       "N-Terminal TYD (O-)"              -1
-biotype     484    CA      "N-Terminal TYD (O-)"              -1
-biotype     485    C       "N-Terminal TYD (O-)"              -1
-biotype     486    HN      "N-Terminal TYD (O-)"              -1
-biotype     487    O       "N-Terminal TYD (O-)"              -1
-biotype     488    HA      "N-Terminal TYD (O-)"              -1
-biotype     489    N       "N-Terminal TRP"                  230
-biotype     490    CA      "N-Terminal TRP"                  236
-biotype     491    C       "N-Terminal TRP"                  177
-biotype     492    HN      "N-Terminal TRP"                  233
-biotype     493    O       "N-Terminal TRP"                  178
-biotype     494    HA      "N-Terminal TRP"                   85
-biotype     495    N       "N-Terminal HIS (+)"              230
-biotype     496    CA      "N-Terminal HIS (+)"              236
-biotype     497    C       "N-Terminal HIS (+)"              177
-biotype     498    HN      "N-Terminal HIS (+)"              233
-biotype     499    O       "N-Terminal HIS (+)"              178
-biotype     500    HA      "N-Terminal HIS (+)"               85
-biotype     501    N       "N-Terminal HIS (HD)"             230
-biotype     502    CA      "N-Terminal HIS (HD)"             236
-biotype     503    C       "N-Terminal HIS (HD)"             177
-biotype     504    HN      "N-Terminal HIS (HD)"             233
-biotype     505    O       "N-Terminal HIS (HD)"             178
-biotype     506    HA      "N-Terminal HIS (HD)"              85
-biotype     507    N       "N-Terminal HIS (HE)"             230
-biotype     508    CA      "N-Terminal HIS (HE)"             236
-biotype     509    C       "N-Terminal HIS (HE)"             177
-biotype     510    HN      "N-Terminal HIS (HE)"             233
-biotype     511    O       "N-Terminal HIS (HE)"             178
-biotype     512    HA      "N-Terminal HIS (HE)"              85
-biotype     513    N       "N-Terminal ASP"                  230
-biotype     514    CA      "N-Terminal ASP"                  236
-biotype     515    C       "N-Terminal ASP"                  177
-biotype     516    HN      "N-Terminal ASP"                  233
-biotype     517    O       "N-Terminal ASP"                  178
-biotype     518    HA      "N-Terminal ASP"                   85
-biotype     519    N       "N-Terminal ASH (COOH)"            -1
-biotype     520    CA      "N-Terminal ASH (COOH)"            -1
-biotype     521    C       "N-Terminal ASH (COOH)"            -1
-biotype     522    HN      "N-Terminal ASH (COOH)"            -1
-biotype     523    O       "N-Terminal ASH (COOH)"            -1
-biotype     524    HA      "N-Terminal ASH (COOH)"            -1
-biotype     525    N       "N-Terminal ASN"                  230
-biotype     526    CA      "N-Terminal ASN"                  236
-biotype     527    C       "N-Terminal ASN"                  177
-biotype     528    HN      "N-Terminal ASN"                  233
-biotype     529    O       "N-Terminal ASN"                  178
-biotype     530    HA      "N-Terminal ASN"                   85
-biotype     531    N       "N-Terminal GLU"                  230
-biotype     532    CA      "N-Terminal GLU"                  236
-biotype     533    C       "N-Terminal GLU"                  177
-biotype     534    HN      "N-Terminal GLU"                  233
-biotype     535    O       "N-Terminal GLU"                  178
-biotype     536    HA      "N-Terminal GLU"                   85
-biotype     537    N       "N-Terminal GLH (COOH)"            -1
-biotype     538    CA      "N-Terminal GLH (COOH)"            -1
-biotype     539    C       "N-Terminal GLH (COOH)"            -1
-biotype     540    HN      "N-Terminal GLH (COOH)"            -1
-biotype     541    O       "N-Terminal GLH (COOH)"            -1
-biotype     542    HA      "N-Terminal GLH (COOH)"            -1
-biotype     543    N       "N-Terminal GLN"                  230
-biotype     544    CA      "N-Terminal GLN"                  236
-biotype     545    C       "N-Terminal GLN"                  177
-biotype     546    HN      "N-Terminal GLN"                  233
-biotype     547    O       "N-Terminal GLN"                  178
-biotype     548    HA      "N-Terminal GLN"                   85
-biotype     549    N       "N-Terminal MET"                  230
-biotype     550    CA      "N-Terminal MET"                  236
-biotype     551    C       "N-Terminal MET"                  177
-biotype     552    HN      "N-Terminal MET"                  233
-biotype     553    O       "N-Terminal MET"                  178
-biotype     554    HA      "N-Terminal MET"                   85
-biotype     555    N       "N-Terminal LYS"                  230
-biotype     556    CA      "N-Terminal LYS"                  236
-biotype     557    C       "N-Terminal LYS"                  177
-biotype     558    HN      "N-Terminal LYS"                  233
-biotype     559    O       "N-Terminal LYS"                  178
-biotype     560    HA      "N-Terminal LYS"                   85
-biotype     561    N       "N-Terminal LYD (NH2)"             -1
-biotype     562    CA      "N-Terminal LYD (NH2)"             -1
-biotype     563    C       "N-Terminal LYD (NH2)"             -1
-biotype     564    HN      "N-Terminal LYD (NH2)"             -1
-biotype     565    O       "N-Terminal LYD (NH2)"             -1
-biotype     566    HA      "N-Terminal LYD (NH2)"             -1
-biotype     567    N       "N-Terminal ARG"                  230
-biotype     568    CA      "N-Terminal ARG"                  236
-biotype     569    C       "N-Terminal ARG"                  177
-biotype     570    HN      "N-Terminal ARG"                  233
-biotype     571    O       "N-Terminal ARG"                  178
-biotype     572    HA      "N-Terminal ARG"                   85
-biotype     573    N       "N-Terminal ORN"                  230
-biotype     574    CA      "N-Terminal ORN"                  236
-biotype     575    C       "N-Terminal ORN"                  177
-biotype     576    HN      "N-Terminal ORN"                  233
-biotype     577    O       "N-Terminal ORN"                  178
-biotype     578    HA      "N-Terminal ORN"                   85
-biotype     579    N       "N-Terminal AIB"                  230
-biotype     580    CA      "N-Terminal AIB"                  237
-biotype     581    C       "N-Terminal AIB"                  177
-biotype     582    HN      "N-Terminal AIB"                  233
-biotype     583    O       "N-Terminal AIB"                  178
-biotype     584    N       "C-Terminal GLY"                  180
-biotype     585    CA      "C-Terminal GLY"                  226
-biotype     586    C       "C-Terminal GLY"                  213
-biotype     587    HN      "C-Terminal GLY"                  183
-biotype     588    OXT     "C-Terminal GLY"                  214
-biotype     589    HA      "C-Terminal GLY"                   85
-biotype     590    N       "C-Terminal ALA"                  180
-biotype     591    CA      "C-Terminal ALA"                  225
-biotype     592    C       "C-Terminal ALA"                  213
-biotype     593    HN      "C-Terminal ALA"                  183
-biotype     594    OXT     "C-Terminal ALA"                  214
-biotype     595    HA      "C-Terminal ALA"                   85
-biotype     596    N       "C-Terminal VAL"                  180
-biotype     597    CA      "C-Terminal VAL"                  225
-biotype     598    C       "C-Terminal VAL"                  213
-biotype     599    HN      "C-Terminal VAL"                  183
-biotype     600    OXT     "C-Terminal VAL"                  214
-biotype     601    HA      "C-Terminal VAL"                   85
-biotype     602    N       "C-Terminal LEU"                  180
-biotype     603    CA      "C-Terminal LEU"                  225
-biotype     604    C       "C-Terminal LEU"                  213
-biotype     605    HN      "C-Terminal LEU"                  183
-biotype     606    OXT     "C-Terminal LEU"                  214
-biotype     607    HA      "C-Terminal LEU"                   85
-biotype     608    N       "C-Terminal ILE"                  180
-biotype     609    CA      "C-Terminal ILE"                  225
-biotype     610    C       "C-Terminal ILE"                  213
-biotype     611    HN      "C-Terminal ILE"                  183
-biotype     612    OXT     "C-Terminal ILE"                  214
-biotype     613    HA      "C-Terminal ILE"                   85
-biotype     614    N       "C-Terminal SER"                  180
-biotype     615    CA      "C-Terminal SER"                  225
-biotype     616    C       "C-Terminal SER"                  213
-biotype     617    HN      "C-Terminal SER"                  183
-biotype     618    OXT     "C-Terminal SER"                  214
-biotype     619    HA      "C-Terminal SER"                   85
-biotype     620    N       "C-Terminal THR"                  180
-biotype     621    CA      "C-Terminal THR"                  225
-biotype     622    C       "C-Terminal THR"                  213
-biotype     623    HN      "C-Terminal THR"                  183
-biotype     624    OXT     "C-Terminal THR"                  214
-biotype     625    HA      "C-Terminal THR"                   85
-biotype     626    N       "C-Terminal CYS (SH)"             180
-biotype     627    CA      "C-Terminal CYS (SH)"             225
-biotype     628    C       "C-Terminal CYS (SH)"             213
-biotype     629    HN      "C-Terminal CYS (SH)"             183
-biotype     630    OXT     "C-Terminal CYS (SH)"             214
-biotype     631    HA      "C-Terminal CYS (SH)"              85
-biotype     632    N       "C-Terminal CYX (SS)"             180
-biotype     633    CA      "C-Terminal CYX (SS)"             225
-biotype     634    C       "C-Terminal CYX (SS)"             213
-biotype     635    HN      "C-Terminal CYX (SS)"             183
-biotype     636    OXT     "C-Terminal CYX (SS)"             214
-biotype     637    HA      "C-Terminal CYX (SS)"              85
-biotype     638    N       "C-Terminal CYD (S-)"              -1
-biotype     639    CA      "C-Terminal CYD (S-)"              -1
-biotype     640    C       "C-Terminal CYD (S-)"              -1
-biotype     641    HN      "C-Terminal CYD (S-)"              -1
-biotype     642    OXT     "C-Terminal CYD (S-)"              -1
-biotype     643    HA      "C-Terminal CYD (S-)"              -1
-biotype     644    N       "C-Terminal PRO"                  181
-biotype     645    CA      "C-Terminal PRO"                  228
-biotype     646    C       "C-Terminal PRO"                  213
-biotype     647    OXT     "C-Terminal PRO"                  214
-biotype     648    HA      "C-Terminal PRO"                   85
-biotype     649    N       "C-Terminal PHE"                  180
-biotype     650    CA      "C-Terminal PHE"                  225
-biotype     651    C       "C-Terminal PHE"                  213
-biotype     652    HN      "C-Terminal PHE"                  183
-biotype     653    OXT     "C-Terminal PHE"                  214
-biotype     654    HA      "C-Terminal PHE"                   85
-biotype     655    N       "C-Terminal TYR"                  180
-biotype     656    CA      "C-Terminal TYR"                  225
-biotype     657    C       "C-Terminal TYR"                  213
-biotype     658    HN      "C-Terminal TYR"                  183
-biotype     659    OXT     "C-Terminal TYR"                  214
-biotype     660    HA      "C-Terminal TYR"                   85
-biotype     661    N       "C-Terminal TYD (O-)"              -1
-biotype     662    CA      "C-Terminal TYD (O-)"              -1
-biotype     663    C       "C-Terminal TYD (O-)"              -1
-biotype     664    HN      "C-Terminal TYD (O-)"              -1
-biotype     665    OXT     "C-Terminal TYD (O-)"              -1
-biotype     666    HA      "C-Terminal TYD (O-)"              -1
-biotype     667    N       "C-Terminal TRP"                  180
-biotype     668    CA      "C-Terminal TRP"                  225
-biotype     669    C       "C-Terminal TRP"                  213
-biotype     670    HN      "C-Terminal TRP"                  183
-biotype     671    OXT     "C-Terminal TRP"                  214
-biotype     672    HA      "C-Terminal TRP"                   85
-biotype     673    N       "C-Terminal HIS (+)"              180
-biotype     674    CA      "C-Terminal HIS (+)"              225
-biotype     675    C       "C-Terminal HIS (+)"              213
-biotype     676    HN      "C-Terminal HIS (+)"              183
-biotype     677    OXT     "C-Terminal HIS (+)"              214
-biotype     678    HA      "C-Terminal HIS (+)"               85
-biotype     679    N       "C-Terminal HIS (HD)"             180
-biotype     680    CA      "C-Terminal HIS (HD)"             225
-biotype     681    C       "C-Terminal HIS (HD)"             213
-biotype     682    HN      "C-Terminal HIS (HD)"             183
-biotype     683    OXT     "C-Terminal HIS (HD)"             214
-biotype     684    HA      "C-Terminal HIS (HD)"              85
-biotype     685    N       "C-Terminal HIS (HE)"             180
-biotype     686    CA      "C-Terminal HIS (HE)"             225
-biotype     687    C       "C-Terminal HIS (HE)"             213
-biotype     688    HN      "C-Terminal HIS (HE)"             183
-biotype     689    OXT     "C-Terminal HIS (HE)"             214
-biotype     690    HA      "C-Terminal HIS (HE)"              85
-biotype     691    N       "C-Terminal ASP"                  180
-biotype     692    CA      "C-Terminal ASP"                  225
-biotype     693    C       "C-Terminal ASP"                  213
-biotype     694    HN      "C-Terminal ASP"                  183
-biotype     695    OXT     "C-Terminal ASP"                  214
-biotype     696    HA      "C-Terminal ASP"                   85
-biotype     697    N       "C-Terminal ASH (COOH)"            -1
-biotype     698    CA      "C-Terminal ASH (COOH)"            -1
-biotype     699    C       "C-Terminal ASH (COOH)"            -1
-biotype     700    HN      "C-Terminal ASH (COOH)"            -1
-biotype     701    OXT     "C-Terminal ASH (COOH)"            -1
-biotype     702    HA      "C-Terminal ASH (COOH)"            -1
-biotype     703    N       "C-Terminal ASN"                  180
-biotype     704    CA      "C-Terminal ASN"                  225
-biotype     705    C       "C-Terminal ASN"                  213
-biotype     706    HN      "C-Terminal ASN"                  183
-biotype     707    OXT     "C-Terminal ASN"                  214
-biotype     708    HA      "C-Terminal ASN"                   85
-biotype     709    N       "C-Terminal GLU"                  180
-biotype     710    CA      "C-Terminal GLU"                  225
-biotype     711    C       "C-Terminal GLU"                  213
-biotype     712    HN      "C-Terminal GLU"                  183
-biotype     713    OXT     "C-Terminal GLU"                  214
-biotype     714    HA      "C-Terminal GLU"                   85
-biotype     715    N       "C-Terminal GLH (COOH)"            -1
-biotype     716    CA      "C-Terminal GLH (COOH)"            -1
-biotype     717    C       "C-Terminal GLH (COOH)"            -1
-biotype     718    HN      "C-Terminal GLH (COOH)"            -1
-biotype     719    OXT     "C-Terminal GLH (COOH)"            -1
-biotype     720    HA      "C-Terminal GLH (COOH)"            -1
-biotype     721    N       "C-Terminal GLN"                  180
-biotype     722    CA      "C-Terminal GLN"                  225
-biotype     723    C       "C-Terminal GLN"                  213
-biotype     724    HN      "C-Terminal GLN"                  183
-biotype     725    OXT     "C-Terminal GLN"                  214
-biotype     726    HA      "C-Terminal GLN"                   85
-biotype     727    N       "C-Terminal MET"                  180
-biotype     728    CA      "C-Terminal MET"                  225
-biotype     729    C       "C-Terminal MET"                  213
-biotype     730    HN      "C-Terminal MET"                  183
-biotype     731    OXT     "C-Terminal MET"                  214
-biotype     732    HA      "C-Terminal MET"                   85
-biotype     733    N       "C-Terminal LYS"                  180
-biotype     734    CA      "C-Terminal LYS"                  225
-biotype     735    C       "C-Terminal LYS"                  213
-biotype     736    HN      "C-Terminal LYS"                  183
-biotype     737    OXT     "C-Terminal LYS"                  214
-biotype     738    HA      "C-Terminal LYS"                   85
-biotype     739    N       "C-Terminal LYD (NH2)"             -1
-biotype     740    CA      "C-Terminal LYD (NH2)"             -1
-biotype     741    C       "C-Terminal LYD (NH2)"             -1
-biotype     742    HN      "C-Terminal LYD (NH2)"             -1
-biotype     743    OXT     "C-Terminal LYD (NH2)"             -1
-biotype     744    HA      "C-Terminal LYD (NH2)"             -1
-biotype     745    N       "C-Terminal ARG"                  180
-biotype     746    CA      "C-Terminal ARG"                  225
-biotype     747    C       "C-Terminal ARG"                  213
-biotype     748    HN      "C-Terminal ARG"                  183
-biotype     749    OXT     "C-Terminal ARG"                  214
-biotype     750    HA      "C-Terminal ARG"                   85
-biotype     751    N       "C-Terminal ORN"                  180
-biotype     752    CA      "C-Terminal ORN"                  225
-biotype     753    C       "C-Terminal ORN"                  213
-biotype     754    HN      "C-Terminal ORN"                  183
-biotype     755    OXT     "C-Terminal ORN"                  214
-biotype     756    HA      "C-Terminal ORN"                   85
-biotype     757    N       "C-Terminal AIB"                  180
-biotype     758    CA      "C-Terminal AIB"                  227
-biotype     759    C       "C-Terminal AIB"                  213
-biotype     760    HN      "C-Terminal AIB"                  183
-biotype     761    OXT     "C-Terminal AIB"                  214
-biotype     762    N       "Deprotonated N-Terminus"          -1
-biotype     763    H       "Deprotonated N-Terminus"          -1
-biotype     764    C       "Formyl N-Terminus"               177
-biotype     765    H       "Formyl N-Terminus"               221
-biotype     766    O       "Formyl N-Terminus"               178
-biotype     767    CH3     "Acetyl N-Terminus"                80
-biotype     768    H       "Acetyl N-Terminus"                85
-biotype     769    C       "Acetyl N-Terminus"               177
-biotype     770    O       "Acetyl N-Terminus"               178
-biotype     771    C       "Protonated C-Terminus"            -1
-biotype     772    O       "Protonated C-Terminus"            -1
-biotype     773    OH      "Protonated C-Terminus"            -1
-biotype     774    HO      "Protonated C-Terminus"            -1
-biotype     775    N       "Amide C-Terminus"                179
-biotype     776    HN      "Amide C-Terminus"                182
-biotype     777    N       "N-MeAmide C-Terminus"            180
-biotype     778    HN      "N-MeAmide C-Terminus"            183
-biotype     779    CH3     "N-MeAmide C-Terminus"            184
-biotype     780    H       "N-MeAmide C-Terminus"             85
-biotype    2001    O       "Water"                            63
-biotype    2002    H       "Water"                            64
-biotype    2003    NA      "Sodium Ion"                       -1
-biotype    2004    K       "Potassium Ion"                    -1
-biotype    2005    MG      "Magnesium Ion"                    -1
-biotype    2006    CA      "Calcium Ion"                      -1
-biotype    2007    CL      "Chloride Ion"                     -1
diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/moltemplate_files/system.lt
deleted file mode 100644
index fae58d65c9..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/moltemplate_files/system.lt
+++ /dev/null
@@ -1,21 +0,0 @@
-import "ethylene.lt"  # <- defines the "Ethylene" molecule type.
-import "benzene.lt"  # <- defines the "Benzene" molecule type.
-
-
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  80.00  xlo xhi
-   0.0  80.00  ylo yhi
-   0.0  80.00  zlo zhi
-}
-
-
-# Create 1000 ethylenes and 500 benzenes
-# List them in the same order they appear in the PACKMOL .inp file(s).
-
-ethylenes = new Ethylene[1000]
-benzenes  = new Benzene[500]
-
-# Note: We can omit the .move() and .rot() commands which normally appear
-#       after the "new" command because we will be using a separate program
-#       (PACKMOL) to generate the coordinates of these molecules.
diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/packmol_files/README.TXT b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/packmol_files/README.TXT
deleted file mode 100644
index f0e39ec90a..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/packmol_files/README.TXT
+++ /dev/null
@@ -1,5 +0,0 @@
-You can use packmol to create a file containing the atomic coordinates
-for a system of ethylene mixed with benzene using this command:
-
-packmol < mix_ethylene+benzene.inp
-
diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/packmol_files/benzene.xyz b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/packmol_files/benzene.xyz
deleted file mode 100644
index 1a727ff40c..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/packmol_files/benzene.xyz
+++ /dev/null
@@ -1,14 +0,0 @@
-12
-  Benzene
-C1      5.274   1.999  -8.568
-C2      6.627   2.018  -8.209
-C3      7.366   0.829  -8.202
-C4      6.752  -0.379  -8.554
-C5      5.399  -0.398  -8.912
-C6      4.660   0.791  -8.919
-H11     4.704   2.916  -8.573
-H21     7.101   2.950  -7.938
-H31     8.410   0.844  -7.926
-H41     7.322  -1.296  -8.548
-H51     4.925  -1.330  -9.183
-H61     3.616   0.776  -9.196
diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/packmol_files/ethylene.xyz b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/packmol_files/ethylene.xyz
deleted file mode 100644
index 35326fe81f..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/packmol_files/ethylene.xyz
+++ /dev/null
@@ -1,8 +0,0 @@
-6
-  Ethylene
-C1    -0.6695    0.000000  0.000000
-C2     0.6695    0.000000  0.000000
-H11   -1.234217 -0.854458  0.000000
-H12   -1.234217  0.854458  0.000000
-H21    1.234217 -0.854458  0.000000
-H22    1.234217  0.854458  0.000000
diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/packmol_files/mix_ethylene+benzene.inp b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/packmol_files/mix_ethylene+benzene.inp
deleted file mode 100644
index 26fbc22fcf..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/packmol_files/mix_ethylene+benzene.inp
+++ /dev/null
@@ -1,31 +0,0 @@
-#
-# A mixture of ethylene and benzene
-#
-
-# All the atoms from diferent molecules will be separated at least 2.0
-# Anstroms at the solution.
-
-tolerance 2.0
-
-# The file type of input and output files is PDB
-
-filetype xyz
-
-# The name of the output file
-
-output system.xyz
-
-# 1000 water molecules and 500 urea molecules will be put in a box
-# defined by the minimum coordinates x, y and z = 0. 0. 0. and maximum
-# coordinates 80. 80. 80. That is, they will be put in a cube of side
-# 80. (the keyword "inside cube 0. 0. 0. 80.") could be used as well.
-
-structure ethylene.xyz
-  number 1000 
-  inside box 0. 0. 0. 80. 80. 80. 
-end structure
-
-structure benzene.xyz
-  number 500
-  inside box 0. 0. 0. 80. 80. 80. 
-end structure
diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/run.in.npt b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/run.in.npt
deleted file mode 100644
index 930d93ee92..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/run.in.npt
+++ /dev/null
@@ -1,57 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, or run it using ./README_sh.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       "system.data"
-
-# OPLSAA atom charges are stored in a separate file.
-# Load that file now:
-
-include         "system.in.charges"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-
-minimize 1.0e-4 1.0e-6 100000 400000
-
-# -- simulation protocol --
-
-timestep        1.0
-
-print "---------------------------------------------------------------------------"
-print "First, use Langevin dynamics to randomize the initial shape of the molecules"
-print "(This is not really necessary, but it seems to speed up equilibration.)"
-print "---------------------------------------------------------------------------"
-
-fix fxlan all langevin  300.0 300.0  120  123456  # temp: 300 K
-fix fxnph all nph  iso 50.0 50.0 1000.0   # pressure: 50 barr
-run 2000
-unfix fxlan
-unfix fxnph
-
-print "---------------------------------------------------------------------------"
-print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---"
-print "---------------------------------------------------------------------------"
-dump            1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz
-# temperature: 300 K, pressure: 50 barr
-fix             fxnpt all npt temp 300.0 300.0 100.0 iso 50.0 50.0 1000.0 drag 1.0
-thermo          100
-#thermo_modify  flush yes
-
-run             100000
-
-write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/run.in.nvt
deleted file mode 100644
index b704d1f9d4..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene+benzene_PACKMOL/run.in.nvt
+++ /dev/null
@@ -1,50 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, or run it using ./README_sh.)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       "system_after_npt.data"
-
-# OPLSAA atom charges are stored in a separate file.
-# Load that file now:
-
-include         "system.in.charges"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-thermo          500
-#thermo_modify  flush yes
-
-run		200000
-
-write_restart   system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/README.TXT b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/README.TXT
deleted file mode 100644
index 6e1afd2e17..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/README.TXT
+++ /dev/null
@@ -1,13 +0,0 @@
-
-This is an example of how to use the OPLSAA force-field in LAMMPS
-(using moltemplate.sh and the oplsaa_moltemplate.py conversion tool).
-As of 2014-3-31, it has not been tested for accuracy.
-(See the WARNING.TXT file.)
-
-step 1)
-To build the files which LAMMPS needs, follow the instructions in:
-README_setup.sh
-
-step 2)
-To run LAMMPS with these files, follow these instructions:
-README_run.sh
diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/README_run.sh b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/README_run.sh
deleted file mode 100755
index 8b01ab92d7..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/README_run.sh
+++ /dev/null
@@ -1,39 +0,0 @@
-# --- Running LAMMPS ---
-# -------- REQUIREMENTS: ---------
-# 1) This example requires building LAMMPS with the "USER-MISC" package.
-#    (because it makes use of "gaff.lt" which uses dihedral_style fourier)
-#    To do this, type "make yes-user-misc" before compiling LAMMPS.
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# -------- PREREQUISITES: --------
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_linux" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_linux -i run.in.npt  # minimization and simulation at constant pressure
-lmp_linux -i run.in.nvt  # minimization and simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation might be ignored when beginning the simulation at constant 
-#       volume.  (This is because restart files in LAMMPS don't always work,
-#       and I was spending a lot of time trying to convince people it was a
-#       LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
-#       Read the "run.in.nvt" file to find out how to use the "read_restart"
-#       command to load the results of the pressure-equilibration simulation,
-#       before beginning a constant-volume run.
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_linux -i run.in.npt
-#mpirun -np 4 lmp_linux -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/README_setup.sh
deleted file mode 100755
index d80df900ef..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/README_setup.sh
+++ /dev/null
@@ -1,36 +0,0 @@
-# -------- REQUIREMENTS: ---------
-#  You must define your MOLTEMPLATE_PATH environment variable
-#  and set it to the "common" subdirectory of your moltemplate distribution.
-#  (See the "Installation" section in the moltemplate manual.)
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # Create the "oplsaa.lt" file which moltemplate will need
-
-  cd oplsaa_lt_generator/
-  ./oplsaa_moltemplate.py  oplsaa_subset.prm
-  mv -f oplsaa.lt ..
-  cd ..
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # Move them to the directory where you plan to run LAMMPS (in this case "../")
-  mv -f system.data system.in* ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-  # Optional:
-  # Delete the "oplsaa.lt" file:
-  rm -f oplsaa.lt
-
-
-
-cd ../
diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/images/ethylene.jpg b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/images/ethylene.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/moltemplate_files/ethylene.lt b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/moltemplate_files/ethylene.lt
deleted file mode 100644
index 45adb1faef..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/moltemplate_files/ethylene.lt
+++ /dev/null
@@ -1,40 +0,0 @@
-import "oplsaa.lt"
-
-# The "oplsaa.lt" file contains force-field definitions and masses for the 
-# atoms in your system.  See oplsaa_lt_generator/README.TXT for details.
-
-# Note:
-# Atom type 88 corresponds to "Alkene H2-C="
-# Atom type 89 corresponds to "Alkene H-C="
-
-
-
-Ethylene inherits OPLSAA {
-
-  # atom-id  mol-id  atom-type charge      X         Y        Z
-
-  write('Data Atoms') {
-    $atom:C1  $mol @atom:88  0.000  -0.6695    0.000000  0.000000
-    $atom:C2  $mol @atom:88  0.000   0.6695    0.000000  0.000000
-    $atom:H11 $mol @atom:89  0.000  -1.234217 -0.854458  0.000000
-    $atom:H12 $mol @atom:89  0.000  -1.234217  0.854458  0.000000
-    $atom:H21 $mol @atom:89  0.000   1.234217 -0.854458  0.000000
-    $atom:H22 $mol @atom:89  0.000   1.234217  0.854458  0.000000
-  }
-
-  write('Data Bond List') {
-    $bond:C12  $atom:C1 $atom:C2
-    $bond:C1H1 $atom:C1 $atom:H11
-    $bond:C1H2 $atom:C1 $atom:H12
-    $bond:C2H1 $atom:C2 $atom:H21
-    $bond:C2H2 $atom:C2 $atom:H22
-  }
-
-} # Ethylene
-
-
-
-# Note: You don't need to supply the partial partial charges of the atoms.
-#       If you like, just fill the fourth column with zeros ("0.000").
-#       Moltemplate and LAMMPS will automatically assign the charge later
-
diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
deleted file mode 100644
index d5e469af37..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
+++ /dev/null
@@ -1,3 +0,0 @@
-
-OPLSAA force-field conversion tools provided by Jason Lambert.
-
diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/moltemplate_files/oplsaa_lt_generator/README.TXT b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/moltemplate_files/oplsaa_lt_generator/README.TXT
deleted file mode 100644
index 4191a6176c..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/moltemplate_files/oplsaa_lt_generator/README.TXT
+++ /dev/null
@@ -1,106 +0,0 @@
-This directory contains instructions for creating a a moltemplate file
-("oplsaa.lt") containing force-field definitions relevant to the 
-"ethylene" example.  (However, these instructions should work 
-for other molecules too.)
-
-First, check and see if there is an "oplsaa_subset.prm" file present.
-If not, then download this file:
-
-http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-   This file is also available here:
-http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm
-
-and save this file as "oplsaa_subset.prm".  Then you must EDIT THIS FILE
-so that it only contains atom types you plan to have in your simulation
-(see below for details).  Then run the opls_moltemplate.py script this way:
-
-
-python oplsaa_moltemplate.py  oplsaa_subset.prm
-
-
-This will create a file named "oplsaa.lt"
-Look over the newly created "oplsaa.lt" file.
-Then move this file to wherever you plan to run moltemplate.  For example:
-
-mv -f oplsaa.lt ..
-
------ DETAILS: Editing the "oplsaa_subset.prm" file -------
-
-Again, before you run "oplsaa_moltemplate.py", you must edit the "oplsaa.prm"
-file (or "oplsaa_subset.prm file) and eliminate atom types which do not 
-correspond to any of the atoms in your simulation.  This means you must
-look for lines near the beginning of this file which begin with the word "atom"
-and refer to atom types which appear in the simulation you plan to run.  All
-other lines (beginning with the word "atom") must be deleted or commented out.
-(Leave the rest of the file alone.)
-
-For example:
-If you were working with ethylene, you would delete every line
-beginning with the word "atom", except for these two lines:
-
-
-atom         88   47    CM    "Alkene H2-C="                 6    12.011    3
-atom         89   46    HC    "Alkene H-C="                  1     1.008    1
-
-
-Then you are ready to run oplsaa_moltemplate.py on this file.
-
-(You can try to delete more irrelevant information, but be careful.
- It is not necessary, and it is easy to make mistakes.)
-
-
------ Using the "oplsaa.lt" file -----
-
-Once you have created the "oplsaa.lt" file, you can create files (like 
-ethylene.lt) which define molecules that refer to these atom types.
-Here is an excerpt from "ethyelene.lt":
-
-Ethylene inherits OPLSAA {
-  write('Data Atoms') { 
-    list of atoms goes here ...
-  }
-  write('Data Bond List') { 
-    list of bonds goes here ...
-  }
-}
-
-And then run moltemplate.
-
-
------------  CHARGE: -----------
-
-By default, the OPLSAA force-field assigns atom charge according to atom type.
-When you run moltemplate, it will create a file named "system.in.charges",
-containing commands like:
-
-set type 2 charge -0.42
-set type 3 charge 0.21
-
-(This assumes your main moltemplate file is named "system.lt".  If it was
-named something else, eg "polymer.lt", then the file created by moltemplate
-will be named "polymer.in.charges".)
-
-Include these commands somewhere in your LAMMPS input script 
-(or use the LAMMPS "include" command to load the commands in system.in.charges)
-
-Note that the atom numbers (eg "2", "3") in this file will not match the 
-OPLS atom numbers.  (Check the output_ttree/ttree_assignments.txt file,
-created by moltemplate, to see a table of "@atom" type numbers translated 
-from OPLSAA into LAMMPS.)
-
------------ CREDIT -----------
-
-If you use these tools and you publish a paper using OPLSAA, please also cite 
-the TINKER program.  (Because these examples use the "oplsaa.prm" file which
-is distributed with TINKER.)  I think these are the relevant citations:
-
-1) Ponder, J. W., & Richards, F. M. (1987). "An efficient newton�like method for molecular mechanics energy minimization of large molecules. Journal of Computational Chemistry", 8(7), 1016-1024.
-
-2) Ponder, J. W, (2004) "TINKER: Software tools for molecular design", http://dasher.wustl.edu/tinker/
-
--------------------------------
-
-Jason Lambert and Andrew Jewett
-April, 2014
-
-Please email bugs to jewett.aij@gmail.com and jlamber9@gmail.com
diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/moltemplate_files/oplsaa_lt_generator/minimal_versions/README.TXT b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/moltemplate_files/oplsaa_lt_generator/minimal_versions/README.TXT
deleted file mode 100644
index 2fc1ea29ea..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/moltemplate_files/oplsaa_lt_generator/minimal_versions/README.TXT
+++ /dev/null
@@ -1,16 +0,0 @@
-MOST USERS SHOULD IGNORE THIS DIRECTORY.
-
-This directory contains versions of the oplsaa_subset.prm file
-which nearly all of the OPLSAA force-field information removed.
-However for the "ethylene+benzene" example, all of the essential
-parameters are contained in these files.  You can use oplsaa_moltemplate.py
-with either of these files and the physics should be the same.
-
-However there is no reason to do this.
-When you download the "oplsaa.prm" file from:
-http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-(also http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm)
-...just remove the lines beginning with "atom" for atoms you don't need.
-You don't have to delete all the other irrelevant interactions.
-(In fact, it is hard to do that without making a mistake.
- I recommend that you leave the rest of the oplsaa.prm file alone.)
diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_minimal.prm b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_minimal.prm
deleted file mode 100644
index 031343dab8..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_minimal.prm
+++ /dev/null
@@ -1,22 +0,0 @@
-      #############################
-      ##  Atom Type Definitions  ##
-      #############################
-
-atom         88   47    CM    "Alkene H2-C="                 6    12.011    3
-atom         89   46    HC    "Alkene H-C="                  1     1.008    1
-
-vdw          88               3.5500     0.0760
-vdw          89               2.4200     0.0300
-
-bond         46   47          340.00     1.0800
-bond         47   47          549.00     1.3400
-
-angle        46   47   46      35.00     117.00
-angle        46   47   47      35.00     120.00
-
-torsion      46   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-
-imptors       0    0   47    0           30.000  180.0  2
-
-charge       88              -0.2300
-charge       89               0.1150
diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_simplified.prm b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_simplified.prm
deleted file mode 100644
index 8beeb84076..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_simplified.prm
+++ /dev/null
@@ -1,25 +0,0 @@
-      #############################
-      ##  Atom Type Definitions  ##
-      #############################
-
-atom         88   47    CM    "Alkene H2-C="                 6    12.011    3
-atom         89   46    HC    "Alkene H-C="                  1     1.008    1
-
-vdw          88               3.5500     0.0760
-vdw          89               2.4200     0.0300
-
-bond         46   47          340.00     1.0800
-bond         47   47          549.00     1.3400
-
-angle        46   47   46      35.00     117.00
-angle        46   47   47      35.00     120.00
-
-torsion      47   46   47   46      0.000 0.0 1  -8.000 180.0 2   0.000 0.0 3
-torsion       0   47   47    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-
-imptors       0    0   47    0           30.000  180.0  2
-
-charge       88              -0.2300
-charge       89               0.1150
-
diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/moltemplate_files/oplsaa_lt_generator/oplsaa_moltemplate.py b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/moltemplate_files/oplsaa_lt_generator/oplsaa_moltemplate.py
deleted file mode 100755
index 811ae9457b..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/moltemplate_files/oplsaa_lt_generator/oplsaa_moltemplate.py
+++ /dev/null
@@ -1,392 +0,0 @@
-#! /usr/bin/env python
-#
-# The purpose of this script is to create a moltemplate lt file for the oplsaa.
-# forcefield.  This will assist researchers in building complex simulations using
-# this OPLS-UA and the OPLS-AA forcefields.
-
-__author__="Jason Lambert"
-# (some additional corrections by Miguel Gonzalez and Andrew Jewett)
-__version__="0.16"
-
-import sys
-import os
-from operator import itemgetter
-
-print("""
-
-Warning:
-  Run this program on a SUBSET of the OPLS atoms which are relevant
-  to your problem.  If not, this program (and moltemplate) may crash 
-  your computer and/or generate enormous files that you do not need.
-""")
-#  To do that, first make a copy of the \"oplsaa.prm\" file
-#  (which can be downloaded from the TINKER web site).
-#  The lines in this file beginning with the word \"atoms\" should
-#  define the atoms which you plan to put in your simulation. All other 
-#  lines beginning with the word \"atoms\" should be deleted.
-#  (Leave the other sections of this file alone.)
-#""")
-
-
-
-#input data from file containing opls aa force field parameters.
-try:
-   f=open(sys.argv[1],"r")
-except:
-   print("need to specify file name as an input argument:")
-   print("python oplsaa_moltemplate.py <forcefield file name>")
-   print("or file name is specified incorrectly")
-   sys.exit()
-#output lt file
-g=open("oplsaa.lt","w")
-
-
-
-lines = f.readlines()
-
-
-
-# Ignore/Comment out lines before the "##  Atom Type Definitions  ##" section.
-
-for i in range(0, len(lines)):
-   if (lines[i].find("##  Atom Type Definitions  ##") != -1):
-      break
-   else:
-      lines[i] = '# ' + lines[i]
-
-
-# As of 2014-4-19, there appear to be 906 atom types, but we don't assume this.
-# First try to infer out how many atom types there were in the original 
-# oplsaa.prm file, or at least find an upper bound on the atom-type numbers.
-# (Keep track of the maximum value of the first column in the "atom" section.)
-max_atomType = 0
-for line in lines:
-   # skip over text after a # comment character
-   ic = line.find('#') 
-   if ic != -1:
-      line = (line[:ic]).strip()
-   else:
-      line = line.strip()
-   # now look for lines beginning with the word "atom"
-   tokens = line.split()
-   if ((len(tokens)>2) and 
-       (tokens[0] == "atom") and 
-       (int(tokens[1]) > max_atomType)):
-      max_atomType = int(tokens[1])
-
-
-#temporary storage file
-h=open("temp.txt","w+")
-atom_lookup={} #this dictionary contains all the atom ffid's as a key and the number of atoms with that key
-#atom=[[10000,10000] for i in range(906)]  <- don't assume there are 906 atoms
-atom=[[-10000,-10000] for i in range(0,max_atomType+1)]
-#charge_by_type={} # lookup charge by atom type
-#vdw_by_type={}    # lookup epsilon & sigma paramters by atom type
-charge_by_type=[0.0 for i in range(0,max_atomType+1)]    # lookup charge by atom
-vdw_by_type=[(0.0,0.0) for i in range(0,max_atomType+1)] # lookup epsilon & sigma
-
-
-
-#atom is declared this way so for sorting purposes.  
-#atom contains the following data upon allocation
-#atom[][0]=atom_id( Important for partial charges and non_bonded interactions)
-#atom[][1]=atom_ffid( Important for stretches, bending, torsions and impropers)
-#atom[][2]=atom_mass
-#atom[][3]=partial charge
-#atom[][4]=non_bonding sigma
-#atom[][5]=non_bonding epsilon
-#atom[][6]=atom comment
-bond=[]
-#bond contains the following data
-#bond[0]=atom 1 ffid
-#bond[1]=atom 2 ffid
-#bond[2]=bond spring constant(OPLS-aa compatible)
-#bond[3]=equilibrium bond distance(Angstrom)
-angle=[]
-#angle contains the following data
-#angle[0]=atom 1 ffid
-#angle[1]=atom 2 ffid
-#angle[2]=atom 3 ffid
-#angle[3]=spring constant
-#angle[4]=equilibrium angle (degrees)
-dihedral=[]
-#dihedral contains the following data
-#dihedral[0]=atom 1 ffid
-#dihedral[1]=atom 2 ffid
-#dihedral[2]=atom 3 ffid
-#dihedral[3]=atom 4 ffid
-#dihedral[4]=v1
-#dihedral[5]=v2
-#dihedral[6]=v3
-#dihedral[7]=v4
-improper=[]
-#improper[0]=atom 1 ffid
-#improper[1]=atom 2 ffid(central atom)
-#improper[2]=atom 3 ffid
-#improper[3]=atom 4 ffid
-#improper[4]=spring coefficient
-#improper[5]=equilibrium angle
-
-
-#This section gets all the parameters from the force field file
-for line in lines:
-
-   # skip over text after a # comment character
-   ic = line.find('#') 
-   if ic != -1:
-      line = (line[:ic]).strip()
-   else:
-      line = line.strip()
-
-   if line.find("atom") == 0:
-      line=line.split()
-      atom[int(line[1])-1]=[int(line[1]),int(line[2]),float(line[-2]),
-                            0.0,0.0,0.0," ".join(line[3:-2])]    
-   elif line.find("vdw") == 0:
-      line=line.split()
-      #vdw_temp.append([float(line[1]),float(line[2]),float(line[3])])
-      if (int(line[1]) <= max_atomType):
-         vdw_by_type[int(line[1])] = (float(line[2]),float(line[3]))
-   elif line.find("bond") == 0:
-      line=line.split()
-      bond.append([int(line[1]),int(line[2]),float(line[3]),float(line[4])])
-   elif line.find("angle") == 0:
-      line=line.split()
-      angle.append([int(line[1]),int(line[2]),int(line[3]),
-      float(line[4]),float(line[5])])
-   elif line.find("torsion") == 0:
-      line=line.split()
-      dihedral.append([int(line[1]),int(line[2]),int(line[3]),int(line[4]),
-      float(line[5]),float(line[8]), float(line[11]), 0.0])   	
-   elif line.find("charge") == 0:
-      line=line.split()
-      #charge_temp.append([int(line[1]),float(line[2])])
-      if (int(line[1]) <= max_atomType):
-         charge_by_type[int(line[1])] = float(line[2])
-   elif line.find("imptors") == 0:
-      line=line.split()
-      improper.append([int(line[1]), int(line[2]), 
-      int(line[3]), int(line[4]), float(line[5]), float(line[6])])
-
-if len(atom) > 600:
-   sys.stderr.write("WARNING: The number of atom types in your file exceeds 600\n"
-                    "         (You were supposed to edit out the atoms you don't need.\n"
-                    "          Not doing this may crash your computer.)\n"
-                    "\n"
-                    "         Proceed? (Y/N): ")
-   reply = sys.stdin.readline()
-   if find(reply.strip().lower(), 'y') != 0:
-      exit(0)
-
-#adding the charge and Lennard Jones parameters to
-#to each atom type.
-#----------------------------------------------#
-for i in range(0,len(atom)):
-   atom_type_num = atom[i][0]
-   #q = charge_by_type.get(atomTypeNum)
-   #if q:
-   #   atom[i][3] = q
-   if atom_type_num != -10000:
-      q = charge_by_type[atom_type_num]
-      atom[i][3] = q
-
-for i in range(0,len(atom)):
-   atom_type_num = atom[i][0]
-   #vdw_params = vdw_by_type.get(atomTypeNum)
-   #if vdw_params:
-   #   atom[i][4] = vdw_params[0]
-   #   atom[i][5] = vdw_params[1]
-   if atom_type_num != -10000:
-      vdw_params = vdw_by_type[atom_type_num]
-      atom[i][4] = vdw_params[0]
-      atom[i][5] = vdw_params[1]
-   
-del(charge_by_type)
-del(vdw_by_type)
-
-#----------------------------------------------------------#
-#begin writing content to lt file
-g.write("OPLSAA {\n\n" )
-
-#write out the atom masses
-#----------------------------------------------------------#
-g.write("  write_once(\"Data Masses\"){\n")#checked with gaff
-for i,x in enumerate(atom):
-   if x[0] != -10000:
-     g.write("    @atom:{} {} #{} partial charge={}\n".format(
-     x[0],x[2],x[6],x[3]))
-g.write("  } #(end of atom masses)\n\n")
-#----------------------------------------------------------#
-
-
-#write out the pair coefficients
-#----------------------------------------------------------#
-g.write("  write_once(\"In Settings\"){\n")#checked with gaff
-for i,x in enumerate(atom):
-  if x[0] != -10000:
-   g.write("    pair_coeff @atom:{0} @atom:{0} lj/cut/coul/long {1} {2}\n".format(x[0],x[5],x[4]))
-g.write("  } #(end of pair coeffs)\n\n")
-
-g.write("  write_once(\"In Charges\"){\n")#checked with gaff
-for i,x in enumerate(atom):
-  if x[0] != -10000:
-   g.write("    set type @atom:{0} charge {1}\n".format(x[0],x[3]))
-g.write("  } #(end of atom charges)\n\n")
-
-#-----------------------------------------------------------#
-
-# This part of the code creates a lookup dictionary
-# that allows you to find every type of atom by its 
-# force field id. force field id is the id number
-# relevant to bonds, angles, dihedrals, and impropers.
-# This greatly increases the speed of angle, bond, dihedral
-# and improper assignment.
-#------------------------------------------------------------#
-atom=sorted(atom,key=itemgetter(1))
-atom_ffid=0
-for x in atom:
-	if x[1]==atom_ffid:
-		atom_lookup[x[1]].append(x[0])
-	elif x[1]>atom_ffid:
-	   atom_lookup[x[1]]=[x[0]]
-	   atom_ffid=x[1]
-atom_lookup[0]=["*"]
-#-------------------------------------------------------------#
-
-
-#writing out the bond coefficients and bond parameters#
-#-------------------------------------------------------------#	   
-g.write("  write_once(\"In Settings\") {\n")
-index1=0
-for x in bond:
-  for y in atom_lookup.get(x[0],[]):
-    for z in atom_lookup.get(x[1],[]):
-      #g.write("    bond_coeff @bond:{}-{} harmonic {} {}\n".format(y,z,x[2]/2,x[3]))
-      # Miguel Gonzales corrected this line to:
-      g.write("    bond_coeff @bond:{}-{} harmonic {} {}\n".format(y,z,x[2],x[3]))
-      h.write("    @bond:{0}-{1} @atom:{0} @atom:{1}\n".format(y,z))
-g.write("  } #(end of bond_coeffs)\n\n")
-h.seek(0,0)      
-g.write("  write_once(\"Data Bonds By Type\") {\n")
-for line in h.readlines():
-  g.write(line)
-g.write("  } #(end of bonds by type)\n\n")
-del(bond)
-h.close()
-#-----------------------------------------------------------#
-h=open("temp.txt","w+")
-
-#writing out angle coefficients and angles by type.---------#
-#-----------------------------------------------------------#  
-g.write("  write_once(\"Data Angles By Type\"){\n") 
-for x in angle:
-  for y in atom_lookup.get(x[0],[]):
-    for z in atom_lookup.get(x[1],[]):
-      for u in atom_lookup.get(x[2],[]):
-         #print(y,z,u,x)
-         #h.write("    angle_coeff @angle:{}-{}-{} harmonic {} {}\n".format(y,z,u,x[3]/2.0,x[4]))
-         # Miguel Gonzales corrected this line:
-         h.write("    angle_coeff @angle:{}-{}-{} harmonic {} {}\n".format(y,z,u,x[3],x[4]))
-         g.write("    @angle:{0}-{1}-{2} @atom:{0} @atom:{1} @atom:{2}\n".format(y,z,u))
-
-
-g.write("  } #(end of angles by type)\n\n") 
-h.seek(0,0)
-g.write("  write_once(\"In Settings\" ){\n")
-for line in h.readlines():
-	g.write(line)
-g.write("  } #(end of angle_coeffs)\n\n")                    
-del(angle)           
-h.close()
-#----------------------------------------------------------#
-
-#writing dihedrals by type and dihedral coefficients-------#
-h=h=open("temp.txt","w+")
-g.write("  write_once(\"Data Dihedrals By Type\") {\n")
-#print(atom_lookup)
-for x in dihedral:
-  for y in atom_lookup.get(x[0],[]):
-    for z in atom_lookup.get(x[1],[]):
-      for u in atom_lookup.get(x[2],[]): 
-        for v in atom_lookup.get(x[3],[]):
-          if x[0]!=0 and x[3]!=0:
-            g.write("    @dihedral:{0}-{1}-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(
-            y,z,u,v))
-            h.write("    dihedral_coeff @dihedral:{}-{}-{}-{} opls {} {} {} {}\n".format(
-            y,z,u,v,x[4],x[5],x[6],x[7]))
-          elif x[0]==0 and x[3]!=0:
-            g.write("    @dihedral:0-{1}-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(
-            y,z,u,v))
-            h.write("    dihedral_coeff @dihedral:0-{}-{}-{} opls {} {} {} {}\n".format(
-            z,u,v,x[4],x[5],x[6],x[7]))
-          elif x[0]==0 and x[3]==0:
-            g.write("    @dihedral:0-{1}-{2}-0 @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(
-            y,z,u,v))
-            #h.write("    dihedral_coeff @dihedral:0-{}-{}-0 harmonic {} {} {} {}\n".format(
-            h.write("    dihedral_coeff @dihedral:0-{}-{}-0 opls {} {} {} {}\n".format(
-            z,u,x[4],x[5],x[6],x[7]))       
- 
-del(dihedral)
-g.write("  } #(end of Dihedrals by type)\n\n")               
-h.seek(0,0)   
-g.write("  write_once(\"In Settings\") {\n") 
-for line in h.readlines():
-   g.write(line)
-g.write("  } #(end of dihedral_coeffs)\n\n")
-h.close()
-#-----------------------------------------------------------------------#
-
-#----writing out improper coefficients and impropers by type------------# 
-h=open("temp.txt","w+")
-g.write("  write_once(\"Data Impropers By Type\") {\n")
-for x in improper:
-  for y in atom_lookup.get(x[0],[]):
-    for z in atom_lookup.get(x[1],[]):
-      for u in atom_lookup.get(x[2],[]): 
-        for v in atom_lookup.get(x[3],[]):
-         if x[0]==0 and x[1]==0 and x[3]==0:
-            g.write("    @improper:{2}-0-0-0 @atom:{2} @atom:{0} @atom:{1} @atom:{3}\n".format(
-            y,z,u,v))
-            h.write("    improper_coeff @improper:{2}-0-0-0 harmonic {4} {5} \n".format(
-            y,z,u,v,x[4]/2,0))
-         else:
-            g.write("    @improper:{2}-0-0-{3} @atom:{2} @atom:{0} @atom:{1} @atom:{3}\n".format(
-            y,z,u,v))
-            h.write("    improper_coeff @improper:{2}-0-0-{3} harmonic {4} {5} \n".format(
-            y,z,u,v,x[4]/2,0))
-            
-                
-g.write("  } #(end of impropers by type)\n\n") 
-h.seek(0,0)   
-g.write("  write_once(\"In Settings\") {\n") 
-for line in h.readlines():
-   g.write(line)
-g.write("  } #(end of improp_coeffs)\n\n")
-#-----------------------------------------------------------------------#
-
-#This section writes out the input parameters required for an opls-aa simulation
-# lammps.
-g.write("  write_once(\"In Init\") {\n")
-g.write("    units real\n")
-g.write("    atom_style full\n")
-g.write("    bond_style hybrid harmonic\n")
-g.write("    angle_style hybrid harmonic\n")
-g.write("    dihedral_style hybrid opls\n")
-g.write("    improper_style hybrid harmonic\n")
-#g.write("    pair_style hybrid lj/cut/coul/cut 10.0 10.0\n")
-g.write("    pair_style hybrid lj/cut/coul/long 10.0 10.0\n")
-g.write("    pair_modify mix arithmetic\n")
-g.write("    special_bonds lj/coul 0.0 0.0 0.5\n")    
-g.write("    kspace_style pppm 0.0001\n")
-g.write("  } #end of init parameters\n\n")
-g.write("} # OPLSAA\n")
-f.close()
-g.close()
-h.close()
-os.remove("temp.txt")
-
-
-
-
-
-   
diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
deleted file mode 100644
index 38ebf32a54..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
+++ /dev/null
@@ -1,5125 +0,0 @@
-# This is a modified version of the file "oplsaa.prm" distributed with TINKER
-# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-# In this version, all of the lines beginning with "atom" have been deleted 
-# except for the atom types we will be using in this simulation
-#
-# If you use this file, please also cite the software this file comes from:
-#
-# Ponder, J. W., and Richards, F. M. J. Comput. Chem. (1987) 8(7), 1016-1024
-# "An efficient newton�like method for molecular mechanics energy 
-#  minimization of large molecules." 
-#
-# Ponder, J. W, (2004) 
-# "TINKER: Software tools for molecular design"
-# http://dasher.wustl.edu/tinker/
-
-      ##############################
-      ##                          ##
-      ##  Force Field Definition  ##
-      ##                          ##
-      ##############################
-
-
-forcefield              OPLS-AA
-
-vdwindex                TYPE
-vdwtype                 LENNARD-JONES
-radiusrule              GEOMETRIC
-radiustype              SIGMA
-radiussize              DIAMETER
-epsilonrule             GEOMETRIC
-torsionunit             0.5
-imptorunit              0.5
-vdw-14-scale            2.0
-chg-14-scale            2.0
-electric                332.06
-dielectric              1.0
-
-
-      #############################
-      ##                         ##
-      ##  Literature References  ##
-      ##                         ##
-      #############################
-
-
-The parameters supplied with TINKER are from "OPLS All-Atom Parameters
-for Organic Molecules, Ions, Peptides & Nucleic Acids, July 2008" as
-provided by W. L. Jorgensen, Yale University during June 2009. These
-parameters are taken from those distributed with BOSS Version 4.8.
-
-Note that "atom type" numbers and not "atom class" numbers are used
-to index van der Waals parameters, see the "vdwindex" keyword above
-
-The atom types with (UA) in the description are "united atom" values,
-ie, OPLS-UA, where any nonpolar hydrogen atoms are combined onto their
-attached atoms. All other parameters are "all-atom", OPLS-AA, including
-explicit hydrogen atoms.
-
-
-      #############################
-      ##                         ##
-      ##  Atom Type Definitions  ##
-      ##                         ##
-      #############################
-
-
-atom         88   47    CM    "Alkene H2-C="                 6    12.011    3
-atom         89   46    HC    "Alkene H-C="                  1     1.008    1
-
-
-      ################################
-      ##                            ##
-      ##  Van der Waals Parameters  ##
-      ##                            ##
-      ################################
-
-
-vdw           1               2.9400     0.0610
-vdw           2               3.9050     0.1180
-vdw           3               3.7500     0.1050
-vdw           4               2.9600     0.2100
-vdw           5               3.0000     0.1700
-vdw           6               3.9100     0.1600
-vdw           7               0.0000     0.0000
-vdw           8               3.7300     0.2940
-vdw           9               3.7750     0.2070
-vdw          10               3.9050     0.1750
-vdw          11               3.9100     0.1600
-vdw          12               3.9600     0.1450
-vdw          13               3.9050     0.1180
-vdw          14               3.8500     0.1400
-vdw          15               3.8500     0.0800
-vdw          16               3.8000     0.1150
-vdw          17               3.7500     0.1100
-vdw          18               3.8000     0.0500
-vdw          19               3.7500     0.1050
-vdw          20               3.0700     0.1700
-vdw          21               0.0000     0.0000
-vdw          22               3.7750     0.2070
-vdw          23               3.9050     0.1180
-vdw          24               3.7000     0.2500
-vdw          25               3.5500     0.2500
-vdw          26               3.5500     0.2500
-vdw          27               3.5500     0.2500
-vdw          28               0.0000     0.0000
-vdw          29               0.0000     0.0000
-vdw          30               3.7750     0.2070
-vdw          31               3.9050     0.1180
-vdw          32               3.8000     0.1700
-vdw          33               3.8000     0.1180
-vdw          34               3.8000     0.1700
-vdw          35               3.8000     0.1180
-vdw          36               3.2000     0.1700
-vdw          37               3.6500     0.1500
-vdw          38               3.7750     0.2070
-vdw          39               3.8500     0.0800
-vdw          40               3.8000     0.0500
-vdw          41               3.0000     0.1700
-vdw          42               3.8000     0.1700
-vdw          43               3.8000     0.1180
-vdw          44               3.8000     0.1180
-vdw          45               3.4000     0.3000
-vdw          46               3.8000     0.0800
-vdw          47               3.4700     0.3000
-vdw          48               3.8000     0.0500
-vdw          49               3.4700     0.2660
-vdw          50               3.5600     0.3950
-vdw          51               2.9300     0.2800
-vdw          52               3.8100     0.1600
-vdw          53               2.9600     0.2100
-vdw          54               3.2500     0.1700
-vdw          55               3.8000     0.1150
-vdw          56               3.8000     0.1700
-vdw          57               0.0000     0.0000
-vdw          58               2.5560     0.0200
-vdw          59               2.7800     0.0690
-vdw          60               3.4010     0.2339
-vdw          61               3.6240     0.3170
-vdw          62               3.9350     0.4330
-vdw          63              3.15061     0.1521
-vdw          64               0.0000     0.0000
-vdw          65              3.15365     0.1550
-vdw          66               0.0000     0.0000
-vdw          67               0.0000     0.0000
-vdw          68               3.1760     0.1500
-vdw          69               0.0000     0.0000
-vdw          70               3.2700     0.1000
-vdw          71               0.0000     0.0000
-vdw          72               0.0000     0.0000
-vdw          73               3.1200     0.1600
-vdw          74               0.0000     0.0000
-vdw          75               0.0000     0.0000
-vdw          76              3.16557     0.1554
-vdw          77               0.0000     0.0000
-vdw          78               3.4200     0.1700
-vdw          79               0.0000     0.0000
-vdw          80               3.5000     0.0660
-vdw          81               3.5000     0.0660
-vdw          82               3.5000     0.0660
-vdw          83               3.5000     0.0660
-vdw          84               3.5000     0.0660
-vdw          85               2.5000     0.0300
-vdw          86               3.5500     0.0760
-vdw          87               3.5500     0.0760
-vdw          88               3.5500     0.0760
-vdw          89               2.4200     0.0300
-vdw          90               3.5500     0.0700
-vdw          91               2.4200     0.0300
-vdw          92               3.5500     0.0700
-vdw          93               3.5000     0.0660
-vdw          94               3.5000     0.0660
-vdw          95               3.5500     0.0760
-vdw          96               3.1200     0.1700
-vdw          97               0.0000     0.0000
-vdw          98               2.5000     0.0300
-vdw          99               3.5000     0.0660
-vdw         100               3.5000     0.0660
-vdw         101               3.5000     0.0660
-vdw         102               3.5000     0.0660
-vdw         103               3.2500     0.0620
-vdw         104               3.0700     0.1700
-vdw         105               0.0000     0.0000
-vdw         106               2.9400     0.0610
-vdw         107               2.5000     0.0300
-vdw         108               3.5500     0.0700
-vdw         109               3.0700     0.1700
-vdw         110               0.0000     0.0000
-vdw         111               3.0700     0.1700
-vdw         112               0.0000     0.0000
-vdw         113               3.0700     0.1700
-vdw         114               0.0000     0.0000
-vdw         115               3.5000     0.0660
-vdw         116               3.5000     0.0660
-vdw         117               3.5000     0.0660
-vdw         118               2.5000     0.0300
-vdw         119               2.9000     0.1400
-vdw         120               3.5500     0.0760
-vdw         121               2.9000     0.1400
-vdw         122               2.9000     0.1400
-vdw         123               3.5000     0.0660
-vdw         124               3.5000     0.0660
-vdw         125               3.5000     0.0660
-vdw         126               3.5000     0.0660
-vdw         127               2.5000     0.0300
-vdw         128               2.9000     0.1400
-vdw         129               3.0700     0.1700
-vdw         130               0.0000     0.0000
-vdw         131               3.5000     0.0660
-vdw         132               2.5000     0.0300
-vdw         133               3.5000     0.0660
-vdw         134               2.5000     0.0300
-vdw         135               3.5000     0.0660
-vdw         136               2.5000     0.0300
-vdw         137               3.5000     0.0660
-vdw         138               2.5000     0.0300
-vdw         139               3.5000     0.0660
-vdw         140               3.5000     0.0660
-vdw         141               3.5500     0.0700
-vdw         142               3.5500     0.2500
-vdw         143               3.7000     0.2500
-vdw         144               3.5500     0.2500
-vdw         145               3.5500     0.2500
-vdw         146               0.0000     0.0000
-vdw         147               0.0000     0.0000
-vdw         148               3.5000     0.0660
-vdw         149               3.5000     0.0660
-vdw         150               3.5000     0.0660
-vdw         151               3.5000     0.0660
-vdw         152               3.5000     0.0660
-vdw         153               3.5000     0.0660
-vdw         154               3.5000     0.0660
-vdw         155               3.5000     0.0660
-vdw         156               3.5000     0.0660
-vdw         157               3.5000     0.0660
-vdw         158               3.5000     0.0660
-vdw         159               3.5000     0.0660
-vdw         160               3.5000     0.0660
-vdw         161               3.5000     0.0660
-vdw         162               3.5000     0.0660
-vdw         163               3.5500     0.0700
-vdw         164               3.5500     0.2500
-vdw         165               3.5000     0.0660
-vdw         166               3.5000     0.0660
-vdw         167               3.5000     0.0660
-vdw         168               3.4000     0.3000
-vdw         169               3.5500     0.0760
-vdw         170               3.5500     0.0700
-vdw         171               3.5000     0.0660
-vdw         172               3.5000     0.0660
-vdw         173               3.7500     0.1050
-vdw         174               3.7500     0.1050
-vdw         175               3.7500     0.1050
-vdw         176               3.7500     0.1050
-vdw         177               3.7500     0.1050
-vdw         178               2.9600     0.2100
-vdw         179               3.2500     0.1700
-vdw         180               3.2500     0.1700
-vdw         181               3.2500     0.1700
-vdw         182               0.0000     0.0000
-vdw         183               0.0000     0.0000
-vdw         184               3.5000     0.0660
-vdw         185               3.5000     0.0660
-vdw         186               3.5000     0.0660
-vdw         187               3.5000     0.0660
-vdw         188               3.5000     0.0660
-vdw         189               3.7500     0.1050
-vdw         190               2.9600     0.2100
-vdw         191               3.2500     0.1700
-vdw         192               0.0000     0.0000
-vdw         193               3.2500     0.1700
-vdw         194               3.7500     0.1050
-vdw         195               2.9600     0.2100
-vdw         196               0.0000     0.0000
-vdw         197               2.5000     0.0200
-vdw         198               3.5000     0.0660
-vdw         199               3.5000     0.0660
-vdw         200               3.5000     0.0660
-vdw         201               3.5000     0.0660
-vdw         202               3.5500     0.0700
-vdw         203               3.6500     0.1500
-vdw         204               3.2000     0.1700
-vdw         205               3.5500     0.0700
-vdw         206               3.4000     0.3000
-vdw         207               3.2500     0.1700
-vdw         208               3.5500     0.0700
-vdw         209               3.7500     0.1050
-vdw         210               2.9600     0.2100
-vdw         211               3.0000     0.1700
-vdw         212               0.0000     0.0000
-vdw         213               3.7500     0.1050
-vdw         214               2.9600     0.2100
-vdw         215               3.5000     0.0660
-vdw         216               3.5000     0.0660
-vdw         217               3.5000     0.0660
-vdw         218               3.5000     0.0660
-vdw         219               3.7500     0.1050
-vdw         220               2.9600     0.2100
-vdw         221               2.4200     0.0150
-vdw         222               3.7500     0.1050
-vdw         223               2.9600     0.2100
-vdw         224               2.4200     0.0150
-vdw         225               3.5000     0.0660
-vdw         226               3.5000     0.0660
-vdw         227               3.5000     0.0660
-vdw         228               3.5000     0.0660
-vdw         229               3.2500     0.1700
-vdw         230               3.2500     0.1700
-vdw         231               3.2500     0.1700
-vdw         232               0.0000     0.0000
-vdw         233               0.0000     0.0000
-vdw         234               3.5000     0.0660
-vdw         235               3.5000     0.0660
-vdw         236               3.5000     0.0660
-vdw         237               3.5000     0.0660
-vdw         238               3.5000     0.0660
-vdw         239               3.5000     0.0660
-vdw         240               3.5000     0.0660
-vdw         241               3.5000     0.0660
-vdw         242               3.5000     0.0660
-vdw         243               3.2500     0.1700
-vdw         244               0.0000     0.0000
-vdw         245               3.5500     0.0500
-vdw         246               3.2500     0.1700
-vdw         247               0.0000     0.0000
-vdw         248               3.5000     0.0660
-vdw         249               3.5000     0.0660
-vdw         250               3.5000     0.0660
-vdw         251               3.5000     0.0660
-vdw         252               3.2500     0.1700
-vdw         253               0.0000     0.0000
-vdw         254               3.2500     0.1700
-vdw         255               3.5000     0.0800
-vdw         256               3.2500     0.1700
-vdw         257               0.0000     0.0000
-vdw         258               3.5000     0.0800
-vdw         259               2.5000     0.0500
-vdw         260               3.5000     0.0800
-vdw         261               2.5000     0.0500
-vdw         262               3.2500     0.1700
-vdw         263               3.7500     0.1050
-vdw         264               3.2500     0.1700
-vdw         265               3.7500     0.1050
-vdw         266               3.5000     0.0800
-vdw         267               3.5000     0.0800
-vdw         268               0.0000     0.0000
-vdw         269               2.9600     0.2100
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-vdw         765               0.0000     0.0000
-vdw         766               3.2500     0.1700
-vdw         767               3.2500     0.1700
-vdw         768               3.2500     0.1700
-vdw         769               3.3000     0.2100
-vdw         770               3.2500     0.1700
-vdw         771               0.0000     0.0000
-vdw         772               3.5000     0.0660
-vdw         773               3.5000     0.0660
-vdw         774               3.5000     0.0660
-vdw         775               3.5000     0.0660
-vdw         776               3.5500     0.0700
-vdw         777               3.5500     0.0760
-vdw         778               3.5500     0.0700
-vdw         779               3.5500     0.0700
-vdw         780               2.5000     0.0300
-vdw         781               3.5000     0.0660
-vdw         782               3.7500     0.1050
-vdw         783               3.2500     0.1700
-vdw         784               2.9600     0.2100
-vdw         785               0.0000     0.0000
-vdw         786               2.9400     0.0610
-vdw         787               3.5000     0.0660
-vdw         788               2.5000     0.0300
-vdw         789               3.5000     0.0660
-vdw         790               3.5000     0.0660
-vdw         791               3.5000     0.0660
-vdw         792               3.5000     0.0660
-vdw         793               3.5000     0.0660
-vdw         794               3.5000     0.0970
-vdw         795               2.9500     0.0530
-vdw         796               3.2500     0.0620
-vdw         797               2.5000     0.0300
-vdw         798               3.5000     0.0660
-vdw         799               3.5000     0.0660
-vdw         800               3.4000     0.3000
-vdw         801               3.5000     0.0660
-vdw         802               2.5000     0.0300
-vdw         803               3.5000     0.0660
-vdw         804               3.5000     0.0660
-vdw         805               3.4700     0.4700
-vdw         806               3.5000     0.0660
-vdw         807               2.5000     0.0300
-vdw         808               3.5000     0.0660
-vdw         809               3.5000     0.0660
-vdw         810               2.9400     0.0610
-vdw         811               3.4000     0.3000
-vdw         812               3.4700     0.4700
-vdw         813               3.5500     0.0700
-vdw         814               2.9000     0.1400
-vdw         815               3.5000     0.0660
-vdw         816               2.9000     0.0600
-vdw         817               3.2500     0.1700
-vdw         818               3.5500     0.0700
-vdw         819               3.5000     0.0660
-vdw         820               3.7500     0.1050
-vdw         821               3.7500     0.1050
-vdw         822               2.9600     0.2100
-vdw         823               3.2500     0.1700
-vdw         824               0.0000     0.0000
-vdw         825               3.1200     0.1700
-vdw         826               0.0000     0.0000
-vdw         827               3.5000     0.0660
-vdw         828               3.5000     0.0660
-vdw         829               3.5500     0.0700
-vdw         830               3.5500     0.0700
-vdw         831               3.5500     0.0700
-vdw         832               3.5500     0.0700
-vdw         833               3.5500     0.0700
-vdw         834               1.9600     0.0125
-vdw         835               3.5000     0.0660
-vdw         836               3.5000     0.0660
-vdw         837               3.5000     0.0660
-vdw         838               3.7500     0.6000
-vdw         839               2.5000     0.0300
-vdw         840               3.2500     0.1700
-vdw         841               3.5500     0.0700
-vdw         842               3.5500     0.0700
-vdw         843               3.2500     0.1700
-vdw         844               3.5500     0.0700
-vdw         845               3.7500     0.1050
-vdw         846               2.9600     0.2100
-vdw         847               3.2500     0.1700
-vdw         848               3.5000     0.0660
-vdw         849               3.5000     0.0660
-vdw         850               3.5000     0.0660
-vdw         851               3.5000     0.0660
-vdw         852               2.4200     0.0150
-vdw         853               3.7500     0.1050
-vdw         854               2.9600     0.2100
-vdw         855               2.4200     0.0150
-vdw         856               3.5000     0.0660
-vdw         857               3.5000     0.0660
-vdw         858               3.5000     0.0660
-vdw         859               3.5000     0.0660
-vdw         860               3.5000     0.0660
-vdw         861               3.5000     0.0660
-vdw         862               3.5000     0.0660
-vdw         863               3.5000     0.0660
-vdw         864               3.5000     0.0660
-vdw         865               3.5000     0.0660
-vdw         866               4.0000     0.1000
-vdw         867               4.0000     0.1000
-vdw         868               4.0000     0.1000
-vdw         869               4.0000     0.1000
-vdw         870               2.5000     0.0300
-vdw         871               3.5000     0.0660
-vdw         872               3.5000     0.0660
-vdw         873               3.5000     0.0660
-vdw         874               3.5000     0.0660
-vdw         875               3.0800     0.7200
-vdw         876               4.1800     0.11779
-vdw         877               4.5100     0.0900
-vdw         878               5.1500     0.0700
-vdw         879               2.7000     0.018279
-vdw         880               3.3500     0.002772
-vdw         881               4.0600     0.000328
-vdw         882               4.3200     0.000171
-vdw         883               4.8200     0.000081
-vdw         884               2.9100     0.875044
-vdw         885               3.4700     0.449657
-vdw         886               3.8200     0.118226
-vdw         887               4.1800     0.047096
-vdw         888               3.5000     0.0660
-vdw         889               3.5000     0.0660
-vdw         890               3.5000     0.0660
-vdw         891               3.5000     0.0660
-vdw         892               2.5000     0.0300
-vdw         893               3.2500     0.1700
-vdw         894               3.5500     0.0700
-vdw         895               3.2500     0.1700
-vdw         896               3.5500     0.0700
-vdw         897               3.5500     0.0760
-vdw         898               3.5500     0.0760
-vdw         899               2.4200     0.0300
-vdw         900               3.3000     0.0860
-vdw         901               3.3000     0.0860
-vdw         902               3.3000     0.0860
-vdw         903               3.3000     0.0860
-vdw         904               3.3000     0.0860
-vdw         905               2.9600     0.2100
-vdw         906               3.5000     0.0660
-
-
-      ##################################
-      ##                              ##
-      ##  Bond Stretching Parameters  ##
-      ##                              ##
-      ##################################
-
-
-bond          1    2          367.00     1.3800
-bond          1    3          420.00     1.3570
-bond          1   13          367.00     1.3600
-bond          1   19          450.00     1.2790
-bond          1   25          300.00     0.3000
-bond          1   47          420.00     1.3400
-bond          1   48          420.00     1.3540
-bond          1   82          420.00     1.3540
-bond          1   83          420.00     1.3540
-bond          1   84          420.00     1.3540
-bond          1   87          420.00     1.3540
-bond          1   88          420.00     1.3540
-bond          1  108          461.00     1.5700
-bond          2    2          260.00     1.5260
-bond          2    3          317.00     1.5220
-bond          2    5          386.00     1.4250
-bond          2    6          260.00     1.5260
-bond          2   10          260.00     1.5260
-bond          2   11          317.00     1.5000
-bond          2   12          317.00     1.5100
-bond          2   13          260.00     1.5260
-bond          2   14          317.00     1.5000
-bond          2   15          222.00     1.8100
-bond          2   16          222.00     1.8100
-bond          2   20          320.00     1.4250
-bond          2   24          337.00     1.4490
-bond          2   44          382.00     1.4480
-bond          2   48          317.00     1.5100
-bond          2   51          260.00     1.5260
-bond          2   53          367.00     1.4710
-bond          2   55          337.00     1.4630
-bond          2   80          317.00     1.4950
-bond          3    3          350.00     1.5100
-bond          3    4          570.00     1.2290
-bond          3    5          450.00     1.3640
-bond          3    6          317.00     1.5220
-bond          3   10          317.00     1.5220
-bond          3   12          469.00     1.4000
-bond          3   13          317.00     1.5220
-bond          3   19          400.00     1.4440
-bond          3   20          214.00     1.3270
-bond          3   21          300.00     1.7900
-bond          3   24          490.00     1.3350
-bond          3   44          317.00     1.5220
-bond          3   46          340.00     1.0900
-bond          3   47          410.00     1.4440
-bond          3   48          400.00     1.4900
-bond          3   50          385.00     1.4600
-bond          3   52          656.00     1.2500
-bond          3   56          457.00     1.3580
-bond          3   57          418.00     1.3880
-bond          3   60          447.00     1.4190
-bond          3   65          300.00     1.9800
-bond          3   84          400.00     1.4900
-bond          3   86          385.00     1.4600
-bond          3  105          424.00     1.3830
-bond          3  107          490.00     1.3350
-bond          4   25          553.00     0.3000
-bond          4   64          525.00     1.4800
-bond          4   89          570.00     1.2290
-bond          4  110          700.00     1.1710
-bond          5    6          386.00     1.4250
-bond          5    7          553.00     0.9450
-bond          5   10          386.00     1.4250
-bond          5   13          320.00     1.4100
-bond          5   20          250.00     1.4700
-bond          5   24          400.00     1.3800
-bond          5   25          340.00     0.3000
-bond          5   44          320.00     1.4500
-bond          5   47          450.00     1.3700
-bond          5   48          450.00     1.3640
-bond          5   51          320.00     1.3800
-bond          5   64          230.00     1.6100
-bond          5   79          450.00     1.6700
-bond          5  106           94.00     1.8000
-bond          5  108          374.00     1.6400
-bond          6    6          260.00     1.5260
-bond          6   10          260.00     1.5260
-bond          6   11          317.00     1.5000
-bond          6   13          260.00     1.5260
-bond          6   14          317.00     1.5000
-bond          6   15          222.00     1.8100
-bond          6   16          222.00     1.8100
-bond          6   20          320.00     1.4250
-bond          6   24          337.00     1.4490
-bond          6   44          382.00     1.4480
-bond          6   47          317.00     1.5100
-bond          6   51          260.00     1.5260
-bond          6   53          367.00     1.4710
-bond          6   55          337.00     1.4630
-bond          6   79          222.00     1.8100
-bond          6  105          337.00     1.4750
-bond          7   20          553.00     0.9450
-bond          7   25          340.00     0.1000
-bond          9    9          530.00     1.3400
-bond          9   11          530.00     1.3400
-bond          9   14          530.00     1.3400
-bond         10   10          260.00     1.5260
-bond         10   11          317.00     1.5000
-bond         10   14          317.00     1.5000
-bond         10   20          320.00     1.4250
-bond         10   24          337.00     1.4490
-bond         10   44          382.00     1.4480
-bond         10  105          337.00     1.4750
-bond         11   11          530.00     1.3400
-bond         11   13          317.00     1.5000
-bond         11   14          530.00     1.3400
-bond         11   79          222.00     1.7600
-bond         12   12          469.00     1.4000
-bond         12   48          469.00     1.4000
-bond         12   60          469.00     1.4000
-bond         12   81          469.00     1.4000
-bond         13   13          268.00     1.5290
-bond         13   14          317.00     1.5000
-bond         13   15          222.00     1.8100
-bond         13   16          222.00     1.8100
-bond         13   18          390.00     1.4300
-bond         13   19          390.00     1.4700
-bond         13   20          320.00     1.4100
-bond         13   21          245.00     1.7810
-bond         13   22          340.00     1.7900
-bond         13   24          337.00     1.4490
-bond         13   25          340.00     0.3000
-bond         13   44          382.00     1.4480
-bond         13   46          340.00     1.0900
-bond         13   47          317.00     1.5100
-bond         13   48          317.00     1.5100
-bond         13   50          317.00     1.5100
-bond         13   51          268.00     1.5290
-bond         13   53          367.00     1.4710
-bond         13   55          337.00     1.4630
-bond         13   56          337.00     1.4490
-bond         13   57          337.00     1.4750
-bond         13   60          317.00     1.5100
-bond         13   64          212.00     1.8430
-bond         13   65          245.00     1.9450
-bond         13   66          200.00     2.1900
-bond         13   79          340.00     1.7700
-bond         13   80          317.00     1.4950
-bond         13   83          317.00     1.5040
-bond         13   84          317.00     1.5040
-bond         13   85          317.00     1.5040
-bond         13   87          317.00     1.4950
-bond         13   90          337.00     1.4490
-bond         13   91          280.00     1.5100
-bond         13   95          532.80     1.4600
-bond         13  101          382.00     1.4480
-bond         13  102          375.00     1.4900
-bond         13  104          212.00     1.8200
-bond         13  105          337.00     1.4750
-bond         13  107          337.00     1.4490
-bond         13  108          187.00     1.8600
-bond         13  109          317.00     1.5100
-bond         14   14          530.00     1.3400
-bond         15   17          274.00     1.3360
-bond         15   48          250.00     1.7400
-bond         16   16          166.00     2.0380
-bond         16   19          300.00     1.6850
-bond         16   24          250.00     1.7300
-bond         16   25          340.00     0.5000
-bond         16   47          250.00     1.7600
-bond         16   48          250.00     1.7600
-bond         16   61          250.00     1.7300
-bond         16   82          250.00     1.7600
-bond         16   84          250.00     1.7400
-bond         16   91          222.00     1.8100
-bond         16  108          144.00     2.1500
-bond         17   25          340.00     0.1000
-bond         18   18          550.00     1.1200
-bond         18   19          650.00     1.1570
-bond         18   48          400.00     1.4100
-bond         18   56          550.00     1.2400
-bond         19   19         1150.00     1.2100
-bond         19   21          330.00     1.6370
-bond         19   46          420.00     1.0800
-bond         19   47          400.00     1.4260
-bond         19   48          400.00     1.4510
-bond         19   50          400.00     1.4260
-bond         19   65          330.00     1.7840
-bond         19   88          400.00     1.4510
-bond         19   91          400.00     1.4510
-bond         20   20          250.00     1.4700
-bond         20   21          200.00     1.6900
-bond         20   24          320.00     1.4500
-bond         20   25          340.00     0.3000
-bond         20   44          320.00     1.4500
-bond         20   47          450.00     1.3700
-bond         20   48          450.00     1.3640
-bond         20   51          320.00     1.3800
-bond         20   60          340.00     1.3600
-bond         20   61          462.00     1.3990
-bond         20   64          230.00     1.6100
-bond         20   82          462.00     1.3570
-bond         20   84          340.00     1.3600
-bond         20  108          374.00     1.6400
-bond         21   25          300.00     0.3000
-bond         21   47          300.00     1.7250
-bond         21   48          300.00     1.7250
-bond         21   82          300.00     1.7250
-bond         21   83          300.00     1.7250
-bond         21   84          300.00     1.7250
-bond         21   87          300.00     1.7250
-bond         21   88          300.00     1.7250
-bond         21  108          223.00     2.0200
-bond         22   23          700.00     1.5300
-bond         22   25          340.00     0.5000
-bond         23   25          340.00     0.3000
-bond         23   79          700.00     1.4400
-bond         24   25          367.00     0.3000
-bond         24   45          434.00     1.0100
-bond         24   48          427.00     1.3810
-bond         24   59          427.00     1.3810
-bond         24   79          434.00     1.6700
-bond         24   84          427.00     1.3810
-bond         24   88          427.00     1.3810
-bond         24   91          337.00     1.4490
-bond         24  103          500.00     1.2700
-bond         24  106           40.00     2.0500
-bond         25   25          340.00     0.3000
-bond         25   44          340.00     0.3000
-bond         25   45          340.00     0.1000
-bond         25   46          340.00     0.3000
-bond         25   47          340.00     0.3000
-bond         25   48          367.00     0.3000
-bond         25   49          340.00     0.3000
-bond         25   53          340.00     0.3000
-bond         25   56          367.00     0.3000
-bond         25   61          367.00     0.3000
-bond         25   65          300.00     0.3000
-bond         25  103          340.00     0.1000
-bond         31   32          600.00     0.9572
-bond         31   33          900.00     0.1500
-bond         31  106           40.00     2.0500
-bond         34   35          529.60     0.9572
-bond         36   37          600.00     0.9572
-bond         36   38          900.00     0.1750
-bond         39   40          600.00     0.9572
-bond         39   41          900.00     0.7000
-bond         42   43          600.00     1.0000
-bond         44   44          350.00     1.4450
-bond         44   45          434.00     1.0100
-bond         44   48          481.00     1.3400
-bond         44   79          340.00     1.7700
-bond         44   91          382.00     1.4480
-bond         44  108          266.00     1.7400
-bond         45   53          434.00     1.0100
-bond         45   55          434.00     1.0100
-bond         45   56          434.00     1.0100
-bond         45   57          434.00     1.0100
-bond         45  101          434.00     1.0100
-bond         45  105          434.00     1.0100
-bond         45  108          166.00     1.4800
-bond         46   47          340.00     1.0800
-bond         46   50          340.00     1.0800
-bond         46   51          340.00     1.0900
-bond         46   80          340.00     1.0800
-bond         46   91          340.00     1.0880
-bond         46   95          532.80     1.0840
-bond         46  108          166.00     1.4800
-bond         46  109          340.00     1.0800
-bond         47   47          549.00     1.3400
-bond         47   48          427.00     1.4330
-bond         47   50          549.00     1.3400
-bond         47   57          448.00     1.3650
-bond         47   58          367.00     1.0800
-bond         47   65          300.00     1.9000
-bond         47   66          250.00     2.0800
-bond         47   86          385.00     1.4600
-bond         47   91          317.00     1.5100
-bond         47  105          448.00     1.3650
-bond         47  110          700.00     1.3050
-bond         48   48          469.00     1.4000
-bond         48   49          367.00     1.0800
-bond         48   50          427.00     1.4330
-bond         48   53          400.00     1.4500
-bond         48   55          481.00     1.3400
-bond         48   56          483.00     1.3390
-bond         48   57          427.00     1.3810
-bond         48   60          469.00     1.4040
-bond         48   61          414.00     1.3910
-bond         48   64          220.00     1.7800
-bond         48   65          300.00     1.8700
-bond         48   66          250.00     2.0800
-bond         48   79          340.00     1.7700
-bond         48   81          469.00     1.4000
-bond         48   84          546.00     1.3670
-bond         48   86          469.00     1.4000
-bond         48   88          469.00     1.4210
-bond         48   91          317.00     1.4900
-bond         48  101          382.00     1.3850
-bond         48  102          400.00     1.4600
-bond         48  109          427.00     1.4330
-bond         49   59          367.00     1.0800
-bond         49   62          340.00     1.0800
-bond         49   82          367.00     1.0800
-bond         49   83          367.00     1.0800
-bond         49   84          367.00     1.0800
-bond         49   85          367.00     1.0800
-bond         49   87          367.00     1.0800
-bond         49   88          367.00     1.0800
-bond         50   50          385.00     1.4600
-bond         50   56          457.00     1.2900
-bond         50   84          549.00     1.3650
-bond         50  109          385.00     1.4600
-bond         51  105          337.00     1.4750
-bond         52   64          525.00     1.4800
-bond         53   54          434.00     1.0100
-bond         54   55          434.00     1.0100
-bond         55   59          481.00     1.3400
-bond         55   82          481.00     1.3400
-bond         56   56          500.00     1.3200
-bond         56   59          502.00     1.3240
-bond         56   60          461.00     1.3540
-bond         56   82          461.00     1.3540
-bond         56   86          483.00     1.3390
-bond         56  103          550.00     1.2100
-bond         56  109          457.00     1.2900
-bond         57   60          436.00     1.3740
-bond         57   61          400.00     1.3490
-bond         57   62          440.00     1.3710
-bond         57   81          428.00     1.3800
-bond         57   82          477.00     1.3430
-bond         57   84          427.00     1.3810
-bond         57   85          427.00     1.3810
-bond         57   86          385.00     1.4400
-bond         58   83          367.00     1.0800
-bond         58   84          367.00     1.0800
-bond         59   63          367.00     1.0800
-bond         60   60          520.00     1.3700
-bond         60   61          414.00     1.3910
-bond         60   80          388.00     1.4590
-bond         60   81          447.00     1.4190
-bond         60   87          469.00     1.4240
-bond         60  105          436.00     1.3740
-bond         61   61          400.00     1.2800
-bond         61   62          529.00     1.3040
-bond         61   82          488.00     1.3350
-bond         61   83          410.00     1.3940
-bond         61   84          410.00     1.3940
-bond         61   88          410.00     1.3200
-bond         62   63          367.00     1.0800
-bond         62  105          440.00     1.3710
-bond         63   82          367.00     1.0800
-bond         64  108          108.00     2.2500
-bond         65   82          300.00     1.8700
-bond         65   83          300.00     1.8700
-bond         65   84          300.00     1.8700
-bond         65   87          300.00     1.8700
-bond         65   88          300.00     1.8700
-bond         65  108          151.00     2.1900
-bond         66   82          250.00     2.0800
-bond         66   83          250.00     2.0800
-bond         66   84          250.00     2.0800
-bond         66   87          250.00     2.0800
-bond         66   88          250.00     2.0800
-bond         66  108          108.00     2.4400
-bond         77   78          500.00     1.8000
-bond         80   84          546.00     1.3520
-bond         82   86          385.00     1.4600
-bond         82   87          520.00     1.3700
-bond         83   84          520.00     1.3700
-bond         83   86          385.00     1.4600
-bond         84   84          512.00     1.3750
-bond         84   86          385.00     1.4600
-bond         84   87          546.00     1.3670
-bond         84   88          520.00     1.3700
-bond         85   85          520.00     1.3700
-bond         86   86          385.00     1.4600
-bond         86   87          385.00     1.4600
-bond         86   88          385.00     1.4600
-bond         87   87          469.00     1.4240
-bond         87   88          469.00     1.4240
-bond         89   90          490.00     1.3350
-bond         89   91          317.00     1.5220
-bond         90   91          337.00     1.4490
-bond         91   91          260.00     1.5200
-bond        102  103          550.00     1.2250
-bond        108  108           94.00     2.3200
-bond        109  109          549.00     1.3450
-
-
-      ################################
-      ##                            ##
-      ##  Angle Bending Parameters  ##
-      ##                            ##
-      ################################
-
-
-angle        25    1   25      33.00     109.47
-angle         1    2    2      50.00     109.50
-angle         2    2    2      63.00     112.40
-angle         2    2    3      63.00     112.40
-angle         2    2    5      80.00     109.50
-angle         2    2    6      63.00     112.40
-angle         6    2    6      63.00     112.40
-angle         5    2    6      80.00     109.50
-angle         2    2   10      63.00     112.40
-angle         3    2   10      63.00     112.40
-angle         6    2   10      63.00     112.40
-angle        10    2   10      63.00     112.40
-angle         5    2   10      80.00     109.50
-angle        10    2   12      63.00     114.00
-angle         6    2   13      63.00     112.40
-angle        10    2   15      50.00     108.60
-angle         2    2   16      50.00     114.70
-angle        10    2   16      50.00     114.70
-angle         2    2   20      80.00     109.50
-angle         6    2   20      80.00     109.50
-angle        10    2   20      80.00     109.50
-angle         3    2   24      80.00     110.30
-angle         2    2   24      80.00     111.20
-angle         2    2   44      56.20     109.47
-angle         6    2   44      56.20     109.47
-angle        10    2   44      56.20     109.47
-angle        13    2   44      56.20     109.47
-angle         3    2   44      80.00     111.20
-angle         2    2   48      63.00     112.40
-angle        10    2   48      63.00     114.00
-angle         2    2   51      63.00     112.40
-angle         6    2   51      63.00     112.40
-angle         2    2   53      80.00     111.20
-angle         2    2   55      80.00     111.20
-angle        10    2   80      63.00     115.60
-angle         2    3    4      80.00     120.40
-angle         1    3    4      80.00     121.00
-angle         3    3    4      80.00     121.40
-angle         4    3    4      80.00     126.00
-angle         4    3    5      80.00     121.00
-angle         4    3    6      80.00     120.40
-angle         5    3   10      70.00     115.00
-angle         4    3   10      80.00     120.40
-angle         5    3   12      70.00     120.00
-angle        12    3   12      85.00     120.00
-angle         5    3   13      70.00     108.00
-angle        13    3   13      70.00     116.00
-angle         1    3   13      80.00     111.00
-angle         3    3   13      80.00     117.20
-angle         4    3   13      80.00     120.40
-angle        10    3   20      81.00     111.40
-angle        13    3   20      81.00     111.40
-angle         4    3   20      83.00     123.40
-angle        13    3   21      75.00     109.00
-angle         4    3   21      75.00     119.00
-angle        24    3   24      70.00     114.20
-angle         2    3   24      70.00     116.60
-angle         3    3   24      70.00     116.60
-angle         6    3   24      70.00     116.60
-angle        10    3   24      70.00     116.60
-angle        13    3   24      70.00     116.60
-angle         4    3   24      80.00     122.90
-angle        20    3   24      81.00     111.40
-angle        13    3   44      70.00     116.00
-angle         4    3   44      80.00     120.40
-angle        13    3   46      35.00     115.00
-angle        46    3   46      35.00     115.00
-angle         4    3   46      35.00     123.00
-angle        24    3   46      40.00     114.00
-angle         5    3   46      40.00     115.00
-angle        20    3   46      40.00     115.00
-angle        24    3   47      70.00     115.50
-angle         4    3   47      80.00     125.30
-angle        46    3   48      35.00     115.00
-angle        24    3   48      70.00     115.50
-angle        13    3   48      70.00     116.00
-angle         5    3   48      70.00     120.00
-angle         4    3   48      80.00     120.40
-angle        20    3   48      81.00     111.40
-angle        48    3   48      85.00     120.00
-angle        13    3   50      70.00     116.00
-angle        46    3   50      80.00     116.00
-angle         4    3   50      80.00     124.00
-angle        10    3   52      65.00     117.00
-angle         2    3   52      70.00     117.00
-angle         6    3   52      70.00     117.00
-angle        13    3   52      70.00     117.00
-angle        48    3   52      70.00     117.00
-angle         4    3   52      80.00     126.00
-angle        52    3   52      80.00     126.00
-angle        46    3   56      35.00     116.00
-angle        46    3   56      35.00     122.00
-angle         4    3   56      80.00     122.50
-angle        47    3   57      70.00     114.10
-angle        56    3   57      70.00     118.60
-angle        57    3   57      70.00     118.60
-angle         4    3   57      80.00     120.60
-angle        24    3   60      70.00     111.30
-angle        57    3   60      70.00     111.30
-angle         4    3   60      80.00     128.80
-angle        13    3   65      75.00     109.00
-angle         4    3   65      75.00     119.00
-angle        44    3   84      70.00     116.00
-angle         4    3   84      80.00     120.40
-angle         4    3   87      80.00     128.20
-angle        57    3  105      70.00     115.40
-angle        56    3  105      70.00     118.60
-angle         4    3  105      80.00     120.90
-angle        13    3  107      70.00     116.60
-angle         4    3  107      80.00     122.90
-angle        25    4   25      10.00     117.00
-angle         3    4   25      35.00     113.00
-angle         3    5    7      35.00     113.00
-angle         2    5    7      55.00     108.50
-angle         6    5    7      55.00     108.50
-angle         7    5   10      55.00     108.50
-angle         7    5   13      55.00     108.50
-angle         7    5   24      49.00     105.40
-angle        25    5   25       5.00     109.47
-angle         7    5   25      10.00     109.47
-angle        13    5   25      10.00     109.47
-angle         7    5   47      35.00     109.00
-angle        25    5   48      10.00     109.47
-angle         7    5   48      35.00     113.00
-angle         7    5   51      55.00     108.50
-angle         7    5   64      55.00     108.50
-angle        13    5   64     100.00     120.50
-angle         7    5   79      74.00     110.00
-angle         7    5  106     100.00     126.00
-angle         5    7   25      10.00     109.47
-angle        25    7   25      33.00     109.47
-angle         2   10    2      63.00     112.40
-angle         2   10    3      63.00     111.10
-angle         2   10    5      80.00     109.50
-angle         3   10    6      63.00     111.10
-angle         6   10    6      63.00     111.50
-angle         2   10    6      63.00     112.40
-angle         5   10    6      80.00     109.50
-angle         3   10   10      63.00     111.10
-angle         2   10   10      63.00     111.50
-angle         6   10   10      63.00     111.50
-angle        10   10   10      63.00     111.50
-angle         5   10   10      80.00     109.50
-angle         2   10   20      80.00     109.50
-angle         6   10   20      80.00     109.50
-angle        10   10   20      80.00     109.50
-angle         3   10   24      63.00     110.10
-angle         6   10   24      80.00     109.50
-angle         2   10   24      80.00     109.70
-angle        10   10   24      80.00     109.70
-angle         2   10   44      56.20     109.47
-angle         6   10   44      56.20     109.47
-angle        10   10   44      56.20     109.47
-angle        13   10   44      56.20     109.47
-angle         3   10   44      80.00     109.70
-angle         2   10   48      63.00     112.40
-angle        20   10   48      80.00     109.50
-angle         2   10  105      80.00     109.50
-angle        10   10  105      80.00     109.50
-angle        20   10  105      80.00     109.50
-angle         2   11    2      70.00     124.00
-angle         2   11    6      70.00     124.00
-angle         6   11    6      70.00     124.00
-angle         2   11    9      70.00     118.00
-angle         6   11    9      70.00     118.00
-angle         9   11   10      70.00     118.00
-angle         2   11   10      70.00     124.00
-angle         6   11   10      70.00     124.00
-angle        10   11   10      70.00     124.00
-angle         2   11   11      70.00     118.00
-angle         6   11   11      70.00     118.00
-angle         9   11   11      70.00     118.00
-angle        10   11   11      70.00     118.00
-angle        11   11   11      70.00     118.00
-angle         9   11   13      70.00     118.00
-angle        11   11   13      70.00     118.00
-angle         2   11   13      70.00     124.00
-angle         6   11   13      70.00     124.00
-angle        10   11   13      70.00     124.00
-angle        13   11   13      70.00     124.00
-angle         9   11   14      70.00     118.00
-angle        11   11   14      70.00     118.00
-angle         9   11   79      70.00     118.00
-angle         2   12   12      70.00     120.00
-angle         3   12   12      85.00     120.00
-angle        12   12   12      85.00     120.00
-angle        12   12   48      85.00     120.00
-angle        12   12   60      85.00     120.00
-angle        12   12   81      85.00     120.00
-angle         1   13    1      77.00     109.10
-angle         2   13    2      40.00     109.50
-angle         1   13    3      50.00     109.50
-angle         2   13    3      63.00     111.10
-angle         3   13    3      63.00     111.10
-angle         2   13    6      40.00     109.50
-angle         6   13    6      40.00     109.50
-angle         3   13    6      63.00     109.50
-angle         1   13   13      50.00     109.50
-angle         5   13   13      50.00     109.50
-angle        13   13   13      58.35     112.70
-angle         3   13   13      63.00     111.10
-angle        13   13   15      50.00     108.60
-angle        13   13   16      50.00     114.70
-angle        13   13   19      58.35     112.70
-angle         3   13   20      50.00     109.50
-angle        13   13   20      50.00     109.50
-angle         3   13   21      69.00     109.80
-angle        13   13   21      69.00     109.80
-angle        21   13   21      78.00     111.70
-angle        13   13   22      50.00     108.60
-angle        20   13   24      50.00     109.50
-angle         3   13   24      63.00     110.10
-angle         2   13   24      80.00     109.70
-angle        13   13   24      80.00     109.70
-angle        16   13   44      50.00     114.70
-angle         2   13   44      56.20     109.47
-angle         6   13   44      56.20     109.47
-angle        10   13   44      56.20     109.47
-angle        13   13   44      56.20     109.47
-angle         3   13   44      80.00     111.20
-angle        46   13   46      33.00     107.80
-angle        18   13   46      35.00     108.50
-angle        19   13   46      35.00     108.50
-angle         2   13   46      35.00     109.50
-angle         3   13   46      35.00     109.50
-angle         5   13   46      35.00     109.50
-angle        15   13   46      35.00     109.50
-angle        16   13   46      35.00     109.50
-angle        20   13   46      35.00     109.50
-angle        22   13   46      35.00     109.50
-angle        24   13   46      35.00     109.50
-angle        44   13   46      35.00     109.50
-angle        13   13   46      37.50     110.70
-angle         1   13   46      40.00     107.00
-angle        21   13   46      51.00     107.60
-angle        46   13   47      35.00     109.50
-angle         1   13   47      50.00     109.50
-angle        13   13   47      63.00     111.10
-angle        47   13   47      63.00     112.40
-angle        46   13   48      35.00     109.50
-angle        47   13   48      40.00     109.50
-angle        48   13   48      40.00     109.50
-angle         1   13   48      50.00     109.50
-angle         5   13   48      50.00     109.50
-angle        20   13   48      50.00     109.50
-angle        16   13   48      50.00     114.70
-angle         3   13   48      63.00     112.00
-angle         2   13   48      63.00     114.00
-angle        13   13   48      63.00     114.00
-angle        44   13   48      80.00     111.20
-angle        46   13   50      35.00     109.50
-angle        46   13   51      37.50     110.70
-angle         5   13   51      50.00     109.50
-angle        13   13   51      58.35     112.70
-angle        46   13   53      35.00     109.50
-angle         3   13   53      80.00     111.20
-angle        13   13   53      80.00     111.20
-angle        46   13   55      35.00     109.50
-angle        13   13   55      80.00     111.20
-angle        46   13   56      35.00     109.50
-angle         3   13   56      63.00     110.10
-angle        13   13   56      65.00     109.00
-angle        46   13   57      35.00     109.50
-angle        48   13   57      80.00     111.20
-angle        46   13   60      35.00     109.50
-angle        13   13   60      63.00     114.00
-angle        46   13   64      41.00     109.50
-angle        13   13   64      43.00     109.50
-angle        48   13   64      43.00     109.50
-angle        46   13   65      51.00     107.60
-angle         3   13   65      69.00     109.80
-angle        13   13   65      69.00     110.00
-angle        48   13   65      69.00     110.00
-angle        65   13   65      78.00     111.70
-angle        46   13   66      75.00     111.00
-angle        13   13   66      75.00     112.00
-angle        46   13   79      35.00     109.50
-angle        13   13   79      50.00     108.60
-angle         1   13   79      50.00     109.50
-angle        46   13   80      35.00     109.50
-angle        13   13   80      63.00     115.60
-angle        46   13   83      35.00     109.50
-angle        13   13   83      63.00     114.00
-angle        46   13   84      35.00     109.50
-angle        16   13   84      50.00     114.70
-angle        13   13   84      63.00     114.00
-angle        46   13   85      35.00     109.50
-angle        13   13   85      63.00     114.00
-angle        46   13   87      35.00     109.50
-angle        13   13   87      63.00     115.60
-angle        46   13   90      35.00     109.50
-angle        13   13   90      80.00     110.00
-angle         3   13   90      80.00     113.00
-angle        46   13   91      37.50     110.70
-angle        46   13   95      35.00     105.00
-angle        13   13   95      63.00     105.00
-angle        46   13  101      35.00     109.50
-angle        13   13  101      80.00     111.20
-angle        46   13  102      35.00     105.00
-angle        13   13  102      63.00     111.10
-angle        46   13  104      41.00     109.50
-angle        13   13  104      43.00     109.50
-angle        46   13  105      35.00     109.50
-angle        13   13  105      50.00     109.50
-angle        20   13  105      50.00     109.50
-angle        46   13  107      35.00     109.50
-angle        13   13  107      80.00     109.70
-angle        46   13  108      35.00     109.50
-angle        13   13  108      60.00     112.00
-angle         2   14    2      70.00     124.00
-angle         2   14    6      70.00     124.00
-angle         6   14    6      70.00     124.00
-angle         2   14    9      70.00     118.00
-angle         6   14    9      70.00     118.00
-angle         9   14   10      70.00     118.00
-angle         2   14   10      70.00     124.00
-angle         6   14   10      70.00     124.00
-angle        10   14   10      70.00     124.00
-angle         2   14   11      70.00     118.00
-angle         6   14   11      70.00     118.00
-angle         9   14   11      70.00     118.00
-angle        10   14   11      70.00     118.00
-angle        11   14   11      70.00     118.00
-angle         9   14   13      70.00     118.00
-angle        11   14   13      70.00     118.00
-angle         2   14   13      70.00     124.00
-angle         6   14   13      70.00     124.00
-angle        10   14   13      70.00     124.00
-angle        13   14   13      70.00     124.00
-angle         2   14   14      70.00     118.00
-angle         6   14   14      70.00     118.00
-angle         9   14   14      70.00     118.00
-angle        10   14   14      70.00     118.00
-angle        11   14   14      70.00     118.00
-angle        13   14   14      70.00     118.00
-angle        14   14   14      70.00     118.00
-angle        17   15   17      35.00      92.07
-angle         2   15   17      44.00      96.00
-angle         6   15   17      44.00      96.00
-angle        13   15   17      44.00      96.00
-angle        25   15   25       5.00     109.47
-angle        13   15   25      10.00     109.47
-angle        33   15   33      10.00     160.00
-angle         2   15   33     150.00      96.70
-angle         6   15   33     150.00      96.70
-angle        13   15   33     150.00      96.70
-angle        17   15   33     150.00      96.70
-angle        17   15   48      50.00      96.00
-angle         2   16    6      62.00      98.90
-angle        13   16   13      62.00      98.90
-angle         2   16   16      68.00     103.70
-angle         6   16   16      68.00     103.70
-angle        13   16   16      68.00     103.70
-angle        13   16   19      65.00     100.00
-angle        25   16   25       5.00     109.47
-angle        13   16   25      10.00     109.47
-angle        33   16   33      10.00     160.00
-angle         2   16   33     150.00      96.70
-angle         6   16   33     150.00      96.70
-angle        13   16   33     150.00      96.70
-angle        16   16   33     150.00      96.70
-angle        13   16   48      62.00     104.20
-angle        47   16   48      62.00     104.20
-angle        24   16   60      74.00      92.40
-angle        25   16   61      10.00     130.00
-angle        25   16   82      10.00     130.00
-angle        60   16   82      74.00      97.00
-angle        25   16   84      10.00     130.00
-angle        82   16   84      74.00      90.00
-angle        60   16   84      74.00      97.00
-angle        84   16   84      74.00      97.00
-angle        13   16   91      62.00      94.00
-angle        15   17   25      10.00     109.47
-angle        25   17   25      33.00     109.47
-angle        13   18   19     150.00     180.00
-angle        19   18   48     170.00     180.00
-angle        18   18   56     100.00     180.00
-angle        13   19   18     150.00     180.00
-angle        16   19   19     140.00     180.00
-angle        13   19   19     150.00     180.00
-angle        18   19   25      10.00      90.00
-angle        19   19   46     112.00     180.00
-angle        18   19   47     150.00     180.00
-angle        19   19   47     160.00     180.00
-angle        18   19   48     150.00     180.00
-angle        19   19   48     160.00     180.00
-angle        19   19   50     160.00     180.00
-angle        18   19   55     150.00     180.00
-angle        18   19   88     150.00     180.00
-angle         2   20    2     100.00     111.80
-angle         2   20    3      83.00     116.90
-angle         3   20    6      83.00     116.90
-angle         2   20    6     100.00     111.80
-angle         2   20    7      55.00     108.50
-angle         7   20   10      55.00     108.50
-angle         3   20   10      83.00     116.90
-angle        10   20   10     100.00     111.80
-angle        13   20   13      60.00     109.50
-angle         3   20   13      83.00     116.90
-angle        25   20   25       5.00     109.47
-angle        13   20   25      10.00     109.47
-angle        13   20   47      75.00     111.00
-angle        25   20   48      10.00     109.47
-angle        13   20   48      75.00     111.00
-angle        47   20   48      75.00     111.00
-angle        48   20   48      75.00     111.00
-angle         3   20   48      83.00     116.90
-angle         2   20   48     100.00     111.80
-angle        13   20   51      60.00     109.50
-angle         2   20   51     100.00     113.00
-angle         6   20   51     100.00     113.00
-angle        10   20   51     100.00     113.00
-angle        24   20   60      70.00     104.50
-angle        25   20   61      10.00     125.00
-angle         2   20   64     100.00     120.50
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-angle        13   84   20      70.00     121.60
-angle        16   84   24      70.00     125.00
-angle        20   84   49      35.00     113.40
-angle        16   84   49      35.00     125.00
-angle        48   84   49      35.00     130.70
-angle        49   84   50      35.00     130.70
-angle        20   84   50      70.00     110.00
-angle        49   84   57      35.00     121.60
-angle        13   84   57      70.00     121.60
-angle        48   84   57      70.00     121.60
-angle         3   84   57      85.00     120.00
-angle        57   84   58      35.00     120.00
-angle        13   84   61      70.00     118.90
-angle        49   84   80      35.00     120.00
-angle        57   84   80      70.00     108.70
-angle        49   84   83      35.00     130.70
-angle        57   84   83      70.00     106.30
-angle        20   84   83      70.00     108.00
-angle        16   84   83      70.00     111.00
-angle        13   84   83      70.00     130.70
-angle        13   84   84      70.00     120.00
-angle        57   84   84      70.00     120.00
-angle        61   84   84      70.00     120.00
-angle        20   84   86      70.00     121.60
-angle        57   84   86      70.00     121.60
-angle        49   84   87      35.00     132.10
-angle        57   84   87      70.00     107.70
-angle        20   84   87      70.00     110.60
-angle        16   84   87      70.00     111.00
-angle        61   84   87      70.00     111.90
-angle        13   84   87      70.00     132.10
-angle        48   84   87      70.00     132.10
-angle        86   84   87      70.00     132.10
-angle         3   84   87      85.00     120.00
-angle        49   85   57      35.00     120.00
-angle        13   85   57      70.00     121.60
-angle        49   85   85      35.00     130.70
-angle        57   85   85      70.00     106.30
-angle        13   85   85      70.00     130.70
-angle        48   86   48      63.00     120.00
-angle        48   86   56      70.00     124.00
-angle        48   86   82      63.00     120.00
-angle        48   86   83      63.00     120.00
-angle        48   86   84      63.00     120.00
-angle        48   86   86      63.00     120.00
-angle        56   86   86      70.00     124.00
-angle        48   86   87      63.00     120.00
-angle        48   86   88      63.00     120.00
-angle        49   87   60      35.00     120.00
-angle        46   87   60      35.00     126.80
-angle        13   87   60      70.00     128.60
-angle        49   87   84      35.00     125.70
-angle        46   87   84      35.00     126.80
-angle        84   87   84      70.00     103.80
-angle        82   87   84      70.00     110.40
-angle         2   87   84      70.00     125.00
-angle        13   87   84      70.00     125.00
-angle         3   87   84      70.00     130.00
-angle        60   87   84      85.00     106.40
-angle        84   87   86      70.00     125.70
-angle        49   87   87      35.00     127.50
-angle        60   87   87      70.00     107.30
-angle        84   87   87      70.00     107.30
-angle        86   87   87      70.00     127.50
-angle        84   87   88      70.00     103.80
-angle        48   88   49      35.00     128.60
-angle        49   88   61      35.00     118.90
-angle        13   88   61      70.00     118.90
-angle        19   88   61      70.00     118.90
-angle        61   88   87      70.00     111.90
-angle         4   89   90      80.00     134.00
-angle        90   89   91      70.00      91.00
-angle         4   89   91      80.00     134.00
-angle        13   90   89      55.00     127.00
-angle        89   90   91      50.00      94.00
-angle        13   90   91      50.00     126.00
-angle        24   91   46      35.00     108.00
-angle        13   91   46      35.00     114.30
-angle        44   91   46      35.00     114.30
-angle        46   91   46      35.00     114.30
-angle        16   91   46      37.50     108.00
-angle        46   91   47      35.00     109.50
-angle        46   91   89      37.50     110.00
-angle        24   91   89      70.00     117.00
-angle        46   91   90      35.00     111.00
-angle        16   91   90      55.00     109.00
-angle        91   91   91      30.00      79.20
-angle        13   91   91      37.50     117.20
-angle        44   91   91      37.50     117.20
-angle        46   91   91      37.50     117.20
-angle        24   91   91      37.50     126.00
-angle        16   91   91      55.00     128.00
-angle        89   91   91      63.00      85.00
-angle        47   91   91      63.00     114.00
-angle        90   91   91      80.00      89.00
-angle        13   95   13     172.80     120.00
-angle        13   95   46     144.00     120.00
-angle        13  101   45      35.00     109.50
-angle        45  101   45      43.60     106.40
-angle        45  101   48      50.00     112.50
-angle        13  101   48      50.00     120.50
-angle        13  102  103      80.00     117.50
-angle        48  102  103      80.00     117.50
-angle       103  102  103      80.00     125.00
-angle        25  103   25      10.00     109.50
-angle        25  103  102      10.00     109.50
-angle        13  104   13      45.00     109.50
-angle         3  105   10      70.00     117.60
-angle         3  105   13      70.00     117.60
-angle         3  105   45      35.00     119.20
-angle        45  105   47      35.00     119.20
-angle        13  105   47      70.00     121.20
-angle         3  105   47      70.00     121.60
-angle         3  105   51      70.00     117.60
-angle        47  105   51      70.00     121.20
-angle        45  105   60      30.00     125.80
-angle         6  105   60      70.00     125.80
-angle        10  105   60      70.00     125.80
-angle        13  105   60      70.00     125.80
-angle        51  105   60      70.00     125.80
-angle        45  105   62      30.00     128.80
-angle        60  105   62      70.00     105.40
-angle         6  105   62      70.00     128.80
-angle        10  105   62      70.00     128.80
-angle        13  105   62      70.00     128.80
-angle        51  105   62      70.00     128.80
-angle         4  106   24      20.00     109.50
-angle        24  106   24      20.00     109.50
-angle        13  107   13      50.00     118.00
-angle         3  107   13      50.00     121.90
-angle         1  108   13      35.00     110.50
-angle        13  108   13      60.00     110.00
-angle        13  108   20      60.00     100.00
-angle        20  108   20      60.00     110.00
-angle        13  108   21      35.00     110.50
-angle        45  108   45      35.00     109.50
-angle        13  108   45      35.00     110.50
-angle        46  108   46      35.00     109.50
-angle        13  108   46      35.00     110.50
-angle        13  108   65      35.00     110.50
-angle        13  108   66      35.00     110.50
-angle        13  108  108      50.00     112.00
-angle        46  109   48      35.00     123.30
-angle        46  109   50      35.00     120.00
-angle        13  109   50      70.00     124.00
-angle        46  109  109      35.00     120.00
-angle        13  109  109      70.00     124.00
-angle        50  109  109      70.00     124.00
-angle        48  109  109      85.00     117.00
-angle         4  110   47     160.00     180.00
-angle        47  110   47     160.00     180.00
-
-
-      ################################
-      ##                            ##
-      ##   Urey-Bradley Parameters  ##
-      ##                            ##
-      ################################
-
-
-ureybrad     35   34   35      38.25     1.5537
-
-
-      #####################################
-      ##                                 ##
-      ##  Improper Torsional Parameters  ##
-      ##                                 ##
-      #####################################
-
-
-imptors       0    0    3    4           21.000  180.0  2
-imptors       0    0    3   52           21.000  180.0  2
-imptors       0    0   24    0            5.000  180.0  2
-imptors       0    0   47    0           30.000  180.0  2
-imptors       0    0   48    0            5.000  180.0  2
-
-
-      ############################
-      ##                        ##
-      ##  Torsional Parameters  ##
-      ##                        ##
-      ############################
-
-
-    ###################################################################
-    ##                                                               ##
-    ##  Alternative Torsional Parameter Values for Use with OPLS-AA  ##
-    ##                                                               ##
-    ##  For some torsions, OPLS-AA has multiple possible parameter   ##
-    ##  values; the list below shows functional groups for which     ##
-    ##  these alternate (commented) values should be preferred; the  ##
-    ##  values are in the same order as in the full parameter list   ##
-    ##                                                               ##
-    ##    4    3    3   36      generic (default)                    ##
-    ##    4    3    3   36      dicarbonyls                          ##
-    ##   36    3    3   36      hydrocarbon (default)                ##
-    ##   36    3    3   36      dicarbonyls                          ##
-    ##   13    3    5    7      carboxylic acid (default)            ##
-    ##   13    3    5    7      1,2-diacid monoanion                 ##
-    ##    4    3   13   13      peptide (default)                    ##
-    ##    4    3   13   13      propanamide                          ##
-    ##    4    3   13   13      carboxylic acid                      ##
-    ##    4    3   13   13      dicarboxylic acid                    ##
-    ##    4    3   13   13      aldyhyde, ketone, acyl halide        ##
-    ##    4    3   13   13      1,2-diacid monoanion                 ##
-    ##    5    3   13   13      carboxylic acid (default)            ##
-    ##    5    3   13   13      dicarboxylic acid                    ##
-    ##   35    3   13   13      peptide psi' (default)               ##
-    ##   35    3   13   13      propanamide                          ##
-    ##   35    3   13   13      beta-3-peptide, last psi             ##
-    ##    4    3   29   13      esters (default)                     ##
-    ##    4    3   29   13      benzoic esters                       ##
-    ##    7    5   13   13      alcohols (default)                   ##
-    ##    7    5   13   13      trifluoroethanol                     ##
-    ##    7    5   13   13      hexopyranoses                        ##
-    ##    7    5   13   36      alcohols (default)                   ##
-    ##    7    5   13   36      axial cyclohexanol                   ##
-    ##    7    5   13   36      trifluoroethanol                     ##
-    ##    0   13   13   13      alcohols, ethers (default)           ##
-    ##    0   13   13   13      hexopyranoses                        ##
-    ##    3   13   13    3      dicarboxylic acid (default)          ##
-    ##    3   13   13    3      1,2-diacid monoanion                 ##
-    ##    3   13   13   13      butanamide (default)                 ##
-    ##    3   13   13   13      carboxylate ion                      ##
-    ##    3   13   13   13      aldyhyde, ketone, acyl halide        ##
-    ##    3   13   13   36      all carbonyls (default)              ##
-    ##    3   13   13   36      dicarboxylic acid                    ##
-    ##    3   13   13   36      aldehyde, ketone, acyl halide        ##
-    ##    5   13   13    5      diols only (default)                 ##
-    ##    5   13   13    5      triols only                          ##
-    ##    5   13   13    5      hexopyranoses                        ##
-    ##   13   13   13   13      hydrocarbon (default)                ##
-    ##   13   13   13   13      perfluoroalkane                      ##
-    ##   13   13   13   35      peptide chi-1 (default)              ##
-    ##   13   13   13   35      N-propylformamide                    ##
-    ##   36   13   13   69      generic (default)                    ##
-    ##   36   13   13   69      sulfone                              ##
-    ##   13   13   33   13      amine (default)                      ##
-    ##   13   13   33   13      exocyclic amine                      ##
-    ##   13   13   33   13      exocyclic 1,4-diamine                ##
-    ##   13   13   33   34      amine (default)                      ##
-    ##   13   13   33   34      azetidine, 4-ring                    ##
-    ##   13   13   33   34      pyrrolidine, 5-ring                  ##
-    ##   13   13   33   34      cyclic amine                         ##
-    ##   13   13   33   34      cyclic 1,4-diamine                   ##
-    ##   13   13   35    3      peptide phi' (default)               ##
-    ##   13   13   35    3      N-ethylformamide                     ##
-    ##   13   13   35    3      beta-3-peptide, first theta tors     ##
-    ##   13   13   35   13      proline, CD-N-CA-CB (default)        ##
-    ##   13   13   35   13      proline, CG-CD-N-CA                  ##
-    ##   36   13   35    3      peptide phi'' (default)              ##
-    ##   36   13   35    3      N-methylformamide                    ##
-    ##   13   13   47    0      imidazole, indole, purine (default)  ##
-    ##   13   13   47    0      nucleoside chi                       ##
-    ##   13   13   47   52      nucleoside (default)                 ##
-    ##   13   13   47   52      imidazole, indole, purine            ##
-    ##   29   13   47    0      imidazole, indole, purine (default)  ##
-    ##   29   13   47    0      nucleoside chi                       ##
-    ##   29   13   95   52      nucleoside (default)                 ##
-    ##   29   13   95   52      imidazole, indole, purine            ##
-    ##   13   13   97   13      generic (default)                    ##
-    ##   13   13   97   13      generic                              ##
-    ##   17   15   38    0      aromatic thiol (default)             ##
-    ##   17   15   38    0      aromatic thiol, N-C-S-H              ##
-    ##   13   29   54   42      phosphonates (default)               ##
-    ##   13   29   54   42      dimethyl phosphate                   ##
-    ##   34   35   72   16      diaryl amine (default)               ##
-    ##   34   35   72   16      aniline-like                         ##
-    ##   34   35   72   29      diaryl amine (default)               ##
-    ##   34   35   72   29      aniline-like                         ##
-    ##   13   40   40   37      diene (default)                      ##
-    ##   13   40   40   37      2-methyl-1,3-butadiene               ##
-    ##    0   46   72    0      generic (default)                    ##
-    ##    0   46   72    0      generic                              ##
-    ##    0   47   72    0      generic (default)                    ##
-    ##    0   47   72    0      generic                              ##
-    ##    0   47   74    0      generic (default)                    ##
-    ##    0   47   74    0      generic                              ##
-    ##    0   47   74    0      generic                              ##
-    ##    0   51   72    0      generic (default)                    ##
-    ##    0   51   72    0      HA-CR-NB-?? or N?-CR-NB-??           ##
-    ##    0   72   77    0      generic (default)                    ##
-    ##    0   72   77    0      biphenyl-like, N-C-C-C               ##
-    ##                                                               ##
-    ###################################################################
-
-
-torsion       0    2    2    2     -2.500 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       0    2    2    6     -2.500 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       1    2    2    2     -2.000 0.0 1   0.700 180.0 2   3.000 0.0 3
-torsion       1    2    2    6     -2.000 0.0 1   0.700 180.0 2   3.000 0.0 3
-torsion       2    2    2    2     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       2    2    2    6     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       2    2    2   10     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       2    2    2   13     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       2    2    2   65     -2.000 0.0 1   0.500 180.0 2   3.250 0.0 3
-torsion       6    2    2    6     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       6    2    2   65     -2.000 0.0 1   0.500 180.0 2   3.250 0.0 3
-torsion      10    2    2   10     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       2    2    5    7      0.300 0.0 1   0.000 180.0 2   1.300 0.0 3
-torsion       6    2    5    7      0.300 0.0 1   0.000 180.0 2   1.300 0.0 3
-torsion      10    2    5    7      0.300 0.0 1   0.000 180.0 2   1.300 0.0 3
-torsion       0    2   10    2     -2.500 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       2    2   10    2     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       2    2   13    2     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       6    2   20    2     -7.400 0.0 1   3.000 180.0 2   1.800 0.0 3
-torsion       6    2   20    6     -8.400 0.0 1   3.000 180.0 2   1.800 0.0 3
-torsion       4    3    3    4      1.600 0.0 1   3.200 180.0 2   0.000 0.0 3
-torsion       4    3    3   13      0.000 0.0 1   0.500 180.0 2   0.000 0.0 3
-torsion       4    3    3   24      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4    3    3   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-#torsion      4    3    3   36      0.000 0.0 1   0.200 180.0 2   0.000 0.0 3
-torsion      13    3    3   13      0.700 0.0 1  -1.500 180.0 2   0.000 0.0 3
-torsion      13    3    3   24     -0.500 0.0 1   0.200 180.0 2   0.000 0.0 3
-torsion      13    3    3   46      0.800 0.0 1  -0.760 180.0 2   0.000 0.0 3
-torsion      24    3    3   46     -0.900 0.0 1   0.300 180.0 2   0.000 0.0 3
-torsion      46    3    3   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-#torsion     36    3    3   36      0.800 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       3    3    5    7      3.000 0.0 1   5.500 180.0 2   0.000 0.0 3
-torsion       4    3    5    7      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion      13    3    5    7      1.500 0.0 1   5.500 180.0 2   0.000 0.0 3
-#torsion     13    3    5    7      3.200 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      24    3    5    7     -2.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion      46    3    5    7      1.500 0.0 1   5.500 180.0 2   0.000 0.0 3
-torsion      48    3    5    7      4.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion       1    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       1    3   13   46      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
-torsion       3    3   13   46      0.000 0.0 1   0.000 180.0 2   0.085 0.0 3
-torsion       4    3   13    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-#torsion      4    3   13   13      0.000 0.0 1   1.166 180.0 2   0.000 0.0 3
-#torsion      4    3   13   13      0.000 0.0 1   0.546 180.0 2   0.000 0.0 3
-#torsion      4    3   13   13     -0.750 0.0 1  -0.550 180.0 2  -0.250 0.0 3
-#torsion      4    3   13   13     -0.277 0.0 1   1.228 180.0 2  -0.694 0.0 3
-#torsion      4    3   13   13     -1.000 0.0 1  -1.900 180.0 2  -0.900 0.0 3
-torsion       4    3   13   21     -0.650 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4    3   13   44      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
-torsion       4    3   13   24      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4    3   13   48      0.000 0.0 1   0.546 180.0 2   0.000 0.0 3
-torsion       5    3   13   13      0.000 0.0 1   1.412 180.0 2   0.000 0.0 3
-#torsion      5    3   13   13      1.000 0.0 1   0.546 180.0 2   0.450 0.0 3
-torsion       5    3   13   44      5.260 0.0 1   0.820 180.0 2   0.000 0.0 3
-torsion       5    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13    3   13   13      1.454 0.0 1  -0.144 180.0 2  -0.775 0.0 3
-torsion      13    3   13   46      0.000 0.0 1   0.000 180.0 2   0.275 0.0 3
-torsion      20    3   13   13      0.000 0.0 1   0.000 180.0 2  -0.553 0.0 3
-torsion      20    3   13   46      0.000 0.0 1   0.000 180.0 2   0.132 0.0 3
-torsion      21    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      21    3   13   46      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
-torsion      24    3   13   13      1.173 0.0 1   0.189 180.0 2  -1.200 0.0 3
-#torsion     35    3   13   13      3.250 0.0 1  -0.402 180.0 2  -0.136 0.0 3
-#torsion     35    3   13   13      3.260 0.0 1   0.440 180.0 2   0.600 0.0 3
-torsion      24    3   13   21      0.650 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      24    3   13   24      1.816 0.0 1   1.222 180.0 2   1.581 0.0 3
-torsion      24    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46    3   13   46      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
-torsion      48    3   13   46      0.000 0.0 1   0.000 180.0 2   0.275 0.0 3
-torsion      52    3   13   13      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
-torsion      52    3   13   44      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
-torsion      52    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      65    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      65    3   13   46      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
-torsion     107    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4    3   20   13      0.000 0.0 1   5.124 180.0 2   0.000 0.0 3
-#torsion      4    3   29   13      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion       4    3   20   48      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion      13    3   20   13      4.669 0.0 1   5.124 180.0 2   0.000 0.0 3
-torsion      13    3   20   48      1.500 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion      24    3   20   13     -2.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion      46    3   20   13      4.669 0.0 1   5.124 180.0 2   0.000 0.0 3
-torsion      48    3   20   13      4.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion       3    3   24   13      0.400 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion       3    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion       4    3   24    5      0.000 0.0 1   6.603 180.0 2   0.000 0.0 3
-torsion       4    3   24   13      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion       4    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion       4    3   24   47      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion       4    3   24   48      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion       4    3   24   91      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion       5    3   24   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion       5    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      13    3   24    5      4.542 0.0 1   6.603 180.0 2   1.045 0.0 3
-torsion      13    3   24   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      13    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      13    3   24   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      20    3   24   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      20    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      24    3   24    3      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      24    3   24   13      4.600 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      24    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      46    3   24   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      46    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      47    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      48    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      48    3   24   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      48    3   24   84      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      48    3   24   87      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      84    3   24   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      84    3   24   84      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      84    3   24   87      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      87    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      87    3   24   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      87    3   24   84      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      87    3   24   87      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion       0    3   47   13      0.900 0.0 1   0.230 180.0 2  -0.505 0.0 3
-torsion       4    3   47   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4    3   47   47      2.500 0.0 1   6.000 180.0 2   0.000 0.0 3
-torsion       5    3   47   47      3.200 0.0 1  -3.000 180.0 2   0.000 0.0 3
-torsion      24    3   47   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      24    3   47   47      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion     107    3   47   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion     107    3   47   47      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4    3   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion       5    3   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      13    3   48   48      0.000 0.0 1   0.200 180.0 2   0.000 0.0 3
-torsion      20    3   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      24    3   48   48      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
-torsion      46    3   48   48      0.000 0.0 1   0.200 180.0 2   0.000 0.0 3
-torsion       0    3   50   13      0.900 0.0 1   0.230 180.0 2  -0.505 0.0 3
-torsion       4    3   50   47      2.500 0.0 1   6.000 180.0 2   0.000 0.0 3
-torsion       5    3   50   47      3.200 0.0 1  -3.000 180.0 2   0.000 0.0 3
-torsion      13    3   50   47      0.800 0.0 1  -3.000 180.0 2   0.000 0.0 3
-torsion      13    3   56    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13    3   56   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46    3   56    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46    3   56   45      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion       0    3   60    0      0.000 0.0 1   7.000 180.0 2   0.000 0.0 3
-torsion       4    3   60    0      0.000 0.0 1   7.000 180.0 2   0.000 0.0 3
-torsion       4    3   82    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4    3   82   57      2.000 0.0 1   1.000 180.0 2   0.000 0.0 3
-torsion       4    3   82   61      0.000 0.0 1   1.000 180.0 2   0.000 0.0 3
-torsion      82    3   82   57     -2.000 0.0 1   1.000 180.0 2   0.000 0.0 3
-torsion      82    3   82   61      0.000 0.0 1   1.000 180.0 2   0.000 0.0 3
-torsion       4    3   84   20     -0.750 0.0 1   1.500 180.0 2   0.000 0.0 3
-torsion       4    3   84   87      0.750 0.0 1   1.500 180.0 2   0.000 0.0 3
-torsion      84    3   84   20      0.000 0.0 1   1.500 180.0 2   0.000 0.0 3
-torsion      84    3   84   87      0.000 0.0 1   1.500 180.0 2   0.000 0.0 3
-torsion      48    3   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0    3   87    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       4    3   87   84      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion       4    3   87   87      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      24    3   87   84      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
-torsion      24    3   87   87      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
-torsion       4    3  107   13      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      13    3  107   13      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion       4    3  109  109      2.500 0.0 1   6.000 180.0 2   0.000 0.0 3
-torsion       5    3  109  109      3.200 0.0 1  -3.000 180.0 2   0.000 0.0 3
-torsion       0    4  106    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       7    5   10    2      0.300 0.0 1   0.000 180.0 2   0.500 0.0 3
-torsion       7    5   10    6      0.300 0.0 1   0.000 180.0 2   0.500 0.0 3
-torsion       7    5   13    2      0.000 0.0 1   0.000 180.0 2   0.200 0.0 3
-torsion       7    5   13    6      0.000 0.0 1   0.000 180.0 2   0.200 0.0 3
-torsion       7    5   13   13     -0.356 0.0 1  -0.174 180.0 2   0.492 0.0 3
-#torsion      7    5   13   13      4.478 0.0 1  -2.175 180.0 2   0.000 0.0 3
-#torsion      7    5   13   13      2.674 0.0 1  -2.883 180.0 2   1.026 0.0 3
-torsion       7    5   13   46      0.000 0.0 1   0.000 180.0 2   0.352 0.0 3
-#torsion      7    5   13   36     -2.589 0.0 1  -1.123 180.0 2   0.270 0.0 3
-#torsion      7    5   13   36      0.000 0.0 1   0.000 180.0 2   0.476 0.0 3
-torsion       7    5   13   47     -0.900 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       7    5   13   48     -0.900 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       7    5   13   50     -0.900 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       7    5   44   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion       7    5   44   45      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion       7    5   24    3      5.519 0.0 1  -6.700 180.0 2   0.581 0.0 3
-torsion       7    5   24   45      2.722 0.0 1  -5.154 180.0 2   0.000 0.0 3
-torsion       7    5   47   47      0.000 0.0 1   1.682 180.0 2   0.000 0.0 3
-torsion       7    5   48   48      0.000 0.0 1   1.682 180.0 2   0.000 0.0 3
-torsion       7    5   51   20     -1.257 0.0 1  -1.806 180.0 2   0.003 0.0 3
-torsion       7    5   56    3      3.000 0.0 1   3.000 180.0 2   0.000 0.0 3
-torsion       7    5   64    4      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       7    5   64    5      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       7    5   79   13     -0.750 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       7    5   79   23      0.750 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       7    5   79   48      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   13    3     -4.344 0.0 1  -1.714 180.0 2   0.000 0.0 3
-torsion       0   13   13   13      1.711 0.0 1  -0.500 180.0 2   0.663 0.0 3
-#torsion      0   13   13   13     -1.336 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   13   24      1.428 0.0 1   0.086 180.0 2   0.029 0.0 3
-torsion       1   13   13    1     -2.500 0.0 1   0.000 180.0 2   0.250 0.0 3
-torsion       1   13   13    5      0.000 0.0 1   0.000 180.0 2   0.540 0.0 3
-torsion       1   13   13   13      0.300 0.0 1  -0.400 180.0 2   0.400 0.0 3
-torsion       1   13   13   46      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
-torsion       3   13   13    3     -0.550 0.0 1   0.000 180.0 2   1.000 0.0 3
-#torsion      3   13   13    3      0.800 0.0 1   0.000 180.0 2   0.900 0.0 3
-torsion       3   13   13    5     -6.180 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       3   13   13   13     -2.060 0.0 1  -0.313 180.0 2   0.315 0.0 3
-#torsion      3   13   13   13     -3.185 0.0 1  -0.825 180.0 2   0.493 0.0 3
-#torsion      3   13   13   13     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
-torsion       3   13   13   15     -4.344 0.0 1  -1.714 180.0 2   0.000 0.0 3
-torsion       3   13   13   16     -4.344 0.0 1  -1.714 180.0 2   0.000 0.0 3
-torsion       3   13   13   24     -9.000 0.0 1   2.000 180.0 2   0.800 0.0 3
-torsion       3   13   13   46      0.000 0.0 1   0.000 180.0 2  -0.100 0.0 3
-#torsion      3   13   13   36      0.000 0.0 1   0.000 180.0 2   0.074 0.0 3
-#torsion      3   13   13   36      0.000 0.0 1   0.000 180.0 2  -0.076 0.0 3
-torsion       3   13   13   48     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
-torsion       3   13   13   80     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
-torsion       5   13   13    5      9.508 0.0 1   0.000 180.0 2   0.000 0.0 3
-#torsion      5   13   13    5     12.234 0.0 1   0.000 180.0 2   0.000 0.0 3
-#torsion      5   13   13    5      9.066 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       5   13   13   13     -1.552 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       5   13   13   20      4.319 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       5   13   13   44      8.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       5   13   13   24      6.280 0.0 1  -1.467 180.0 2   2.030 0.0 3
-torsion       5   13   13   46      0.000 0.0 1   0.000 180.0 2   0.468 0.0 3
-torsion      13   13   13   13      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
-#torsion   13   13   13   13  6.622 0. 1 0.948 180. 2 -1.388 0. 3 -2.118 180. 4
-torsion      13   13   13   15      1.262 0.0 1  -0.198 180.0 2   0.465 0.0 3
-torsion      13   13   13   16      2.619 0.0 1  -0.620 180.0 2   0.258 0.0 3
-torsion      13   13   13   19      0.000 0.0 1  -0.650 180.0 2   0.000 0.0 3
-torsion      13   13   13   21      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
-torsion      13   13   13   44      2.392 0.0 1  -0.674 180.0 2   0.550 0.0 3
-torsion      13   13   13   24      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
-#torsion     13   13   13   35      1.964 0.0 1   0.000 180.0 2   0.659 0.0 3
-torsion      13   13   13   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   13   13   51      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
-torsion      13   13   13   53      2.732 0.0 1  -0.229 180.0 2   0.485 0.0 3
-torsion      13   13   13   65      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
-torsion      13   13   13   66      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
-torsion      13   13   13   79      1.262 0.0 1  -0.198 180.0 2   0.465 0.0 3
-torsion      13   13   13  107      1.964 0.0 1   0.000 180.0 2   0.659 0.0 3
-torsion      13   13   13  108      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      15   13   13   46      0.000 0.0 1   0.000 180.0 2   0.452 0.0 3
-torsion      16   13   13   46      0.000 0.0 1   0.000 180.0 2   0.452 0.0 3
-torsion      19   13   13   46      0.000 0.0 1   0.000 180.0 2   0.366 0.0 3
-torsion      20   13   13   20     -0.550 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      20   13   13   46      0.000 0.0 1   0.000 180.0 2   0.468 0.0 3
-torsion      21   13   13   21     -0.250 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      21   13   13   44      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      21   13   13   46      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
-torsion      44   13   13   44     11.035 0.0 1  -0.968 180.0 2   0.270 0.0 3
-torsion      44   13   13   46     -1.013 0.0 1  -0.709 180.0 2   0.473 0.0 3
-torsion      44   13   13   48     -0.800 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      24   13   13   46      0.000 0.0 1   0.000 180.0 2   0.464 0.0 3
-torsion      24   13   13   48      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
-torsion      24   13   13   80      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
-torsion      46   13   13   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      46   13   13   47      0.000 0.0 1   0.000 180.0 2   0.366 0.0 3
-torsion      46   13   13   48      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   13   51      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      46   13   13   53      0.000 0.0 1   0.000 180.0 2   0.384 0.0 3
-torsion      46   13   13   55      0.000 0.0 1   0.000 180.0 2  -0.582 0.0 3
-torsion      46   13   13   59      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   13   62      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   13   65      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
-torsion      46   13   13   66      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
-torsion      46   13   13   79      0.000 0.0 1   0.000 180.0 2   0.452 0.0 3
-#torsion     36   13   13   69      0.000 0.0 1   0.000 180.0 2   0.350 0.0 3
-torsion      46   13   13   80      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   13   82      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   13   83      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   13   84      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   13   87      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   13   88      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   13  102      0.000 0.0 1   0.000 180.0 2  -0.225 0.0 3
-torsion      46   13   13  104      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      46   13   13  107      0.000 0.0 1   0.000 180.0 2   0.464 0.0 3
-torsion      46   13   13  108      0.000 0.0 1   0.000 180.0 2   0.450 0.0 3
-torsion      46   13   13  109      0.000 0.0 1   0.000 180.0 2   0.366 0.0 3
-torsion      48   13   13   53      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion     108   13   13  108      5.200 0.0 1  -0.500 180.0 2   0.000 0.0 3
-torsion      13   13   15   17     -0.759 0.0 1  -0.282 180.0 2   0.680 0.0 3
-torsion      46   13   15   17      0.000 0.0 1   0.000 180.0 2   0.480 0.0 3
-torsion      13   13   16   13      0.925 0.0 1  -0.576 180.0 2   0.677 0.0 3
-torsion      13   13   16   16      1.941 0.0 1  -0.836 180.0 2   0.935 0.0 3
-torsion      46   13   16   13      0.000 0.0 1   0.000 180.0 2   0.647 0.0 3
-torsion      46   13   16   16      0.000 0.0 1   0.000 180.0 2   0.558 0.0 3
-torsion      46   13   16   48      0.000 0.0 1   0.000 180.0 2   0.647 0.0 3
-torsion       0   13   18   19      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   18   19      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   19   18      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   19   19      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   19   19      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   19   19      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   20   13     -0.521 0.0 1  -2.018 180.0 2   1.996 0.0 3
-torsion      56   13   20   13     -0.500 0.0 1  -1.500 180.0 2   1.000 0.0 3
-torsion      57   13   20   13     -0.500 0.0 1  -1.500 180.0 2   1.000 0.0 3
-torsion      13   13   20    3     -1.220 0.0 1  -0.126 180.0 2   0.422 0.0 3
-torsion      13   13   20   13      0.650 0.0 1  -0.250 180.0 2   0.670 0.0 3
-torsion      13   13   20   64     -1.420 0.0 1  -0.620 180.0 2   0.100 0.0 3
-torsion      46   13   20    0      0.000 0.0 1   0.000 180.0 2   0.760 0.0 3
-torsion      46   13   20    3      0.000 0.0 1   0.000 180.0 2   0.198 0.0 3
-torsion      46   13   20   47      0.000 0.0 1   0.000 180.0 2   0.760 0.0 3
-torsion      46   13   20   48      0.000 0.0 1   0.000 180.0 2   0.760 0.0 3
-torsion      46   13   20   51      0.000 0.0 1   0.000 180.0 2   0.760 0.0 3
-torsion      46   13   20   64      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   13   44   13      0.416 0.0 1  -0.128 180.0 2   0.695 0.0 3
-#torsion     13   13   33   13      1.536 0.0 1  -0.128 180.0 2   0.695 0.0 3
-#torsion     13   13   33   13      1.464 0.0 1  -0.128 180.0 2   0.695 0.0 3
-torsion      13   13   44   45     -0.190 0.0 1  -0.417 180.0 2   0.418 0.0 3
-#torsion     13   13   33   34      0.000 0.0 1   4.000 180.0 2   0.000 0.0 3
-#torsion     13   13   33   34      0.200 0.0 1  -0.417 180.0 2   0.418 0.0 3
-#torsion     13   13   33   34      0.819 0.0 1  -0.417 180.0 2   0.418 0.0 3
-#torsion     13   13   33   34      1.522 0.0 1  -0.417 180.0 2   0.418 0.0 3
-torsion      46   13   44   13      0.000 0.0 1   0.000 180.0 2   0.560 0.0 3
-torsion      46   13   44   45      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
-torsion      46   13   44   48      0.000 0.0 1   0.000 180.0 2   0.560 0.0 3
-torsion       0   13   24   45      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       3   13   24    3     -2.365 0.0 1   0.912 180.0 2  -0.850 0.0 3
-torsion       3   13   24   13     -1.737 0.0 1   1.251 180.0 2  -3.501 0.0 3
-torsion       3   13   24   45      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   24    3      0.000 0.0 1   0.462 180.0 2   0.000 0.0 3
-#torsion     13   13   35    3     -1.396 0.0 1  -0.427 180.0 2   0.000 0.0 3
-#torsion     13   13   35    3      1.130 0.0 1  -1.420 180.0 2   0.440 0.0 3
-torsion      13   13   24   13      4.753 0.0 1  -0.734 180.0 2   0.000 0.0 3
-#torsion     13   13   35   13      2.859 0.0 1   2.058 180.0 2 -11.266 0.0 3
-torsion      13   13   24   45      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   24   59      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   24   79      2.929 0.0 1  -2.533 180.0 2   0.497 0.0 3
-torsion      13   13   24   91      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      46   13   24    3      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-#torsion     36   13   35    3      0.000 0.0 1   0.000 180.0 2  -0.139 0.0 3
-torsion      46   13   24   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   24   45      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   24   48      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   24   79      1.362 0.0 1  -1.457 180.0 2   0.149 0.0 3
-torsion      48   13   24   59      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   47   13      1.711 0.0 1  -0.500 180.0 2   0.663 0.0 3
-torsion       0   13   47   46      0.000 0.0 1   0.000 180.0 2   0.468 0.0 3
-torsion       0   13   47   47      0.500 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   47   50      0.500 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       1   13   47   47      0.500 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   47   13      2.817 0.0 1  -0.169 180.0 2   0.543 0.0 3
-torsion      13   13   47   47      0.346 0.0 1   0.405 180.0 2  -0.904 0.0 3
-torsion      13   13   47   50      0.346 0.0 1   0.405 180.0 2  -0.904 0.0 3
-torsion      46   13   47   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      46   13   47   46      0.000 0.0 1   0.000 180.0 2   0.318 0.0 3
-torsion      46   13   47   47      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      46   13   47   50      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      46   13   47  110      0.000 0.0 1   0.000 180.0 2  -0.250 0.0 3
-torsion      47   13   47   13      0.000 0.0 1  -8.000 180.0 2   0.000 0.0 3
-torsion      47   13   47   46      0.000 0.0 1  -8.000 180.0 2   0.000 0.0 3
-torsion       0   13   48   48      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       1   13   48   48      0.000 0.0 1   0.450 180.0 2   0.000 0.0 3
-torsion      13   13   48   48      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   48   56     -0.500 0.0 1   0.500 180.0 2  -0.500 0.0 3
-torsion      21   13   48   48      0.000 0.0 1  -0.400 180.0 2   0.000 0.0 3
-torsion      46   13   48   48      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      64   13   48   48      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      65   13   48   48      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
-torsion       0   13   50   47      0.500 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   50   50      0.346 0.0 1   0.405 180.0 2  -0.904 0.0 3
-torsion      46   13   50   47      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      46   13   50   50      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      46   13   50  109      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      13   13   51    0      1.711 0.0 1  -0.500 180.0 2   0.663 0.0 3
-torsion      13   13   51   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      46   13   51   20      0.000 0.0 1   0.000 180.0 2   0.468 0.0 3
-torsion      13   13   53   13      1.438 0.0 1  -0.124 180.0 2   0.264 0.0 3
-torsion      13   13   53   45      0.000 0.0 1   0.000 180.0 2   0.347 0.0 3
-torsion      46   13   53   13      0.000 0.0 1   0.000 180.0 2   0.302 0.0 3
-torsion      46   13   53   45      0.000 0.0 1   0.000 180.0 2   0.261 0.0 3
-torsion      46   13   53   48      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   53   54      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   13   55   45     -0.190 0.0 1  -0.417 180.0 2   0.418 0.0 3
-torsion      13   13   55   48      1.829 0.0 1   0.243 180.0 2  -0.498 0.0 3
-torsion      13   13   55   54     -0.190 0.0 1  -0.417 180.0 2   0.418 0.0 3
-torsion      46   13   55   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   55   45      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   55   48      0.000 0.0 1   0.000 180.0 2   0.177 0.0 3
-torsion      13   13   56   18      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   57    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   57    0      1.000 0.0 1  -0.350 180.0 2   0.000 0.0 3
-#torsion     13   13   47    0      0.000 0.0 1  -0.576 180.0 2   0.000 0.0 3
-torsion      13   13   57   62      2.756 0.0 1  -0.872 180.0 2  -3.680 0.0 3
-#torsion     13   13   47   52     -1.000 0.0 1  -0.350 180.0 2   0.000 0.0 3
-torsion      13   13   57   82     -1.000 0.0 1  -0.350 180.0 2   0.000 0.0 3
-torsion      20   13   57    0      1.500 0.0 1  -1.500 180.0 2   0.000 0.0 3
-#torsion     29   13   47    0      0.000 0.0 1  -1.876 180.0 2   0.000 0.0 3
-torsion      20   13   57   62     -1.500 0.0 1  -1.500 180.0 2   0.000 0.0 3
-torsion      20   13   57   82     -1.500 0.0 1  -1.500 180.0 2   0.000 0.0 3
-torsion      13   13   59    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   59   56      0.000 0.0 1   0.500 180.0 2  -0.500 0.0 3
-torsion      46   13   59    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   62    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   62    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   64   20      0.000 0.0 1   0.000 180.0 2   0.250 0.0 3
-torsion      46   13   64   52      0.000 0.0 1   0.000 180.0 2   0.250 0.0 3
-torsion      48   13   64   20      2.250 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      48   13   64   52      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   79   23      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   79   24      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   79   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   79   23      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   79    5      0.000 0.0 1   0.000 180.0 2   0.350 0.0 3
-torsion      46   13   79   13      0.000 0.0 1   0.000 180.0 2   0.350 0.0 3
-torsion      46   13   79   23      0.000 0.0 1   0.000 180.0 2   0.350 0.0 3
-torsion      46   13   79   48      0.000 0.0 1   0.000 180.0 2   0.350 0.0 3
-torsion      13   13   80    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   80   60      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   80   84     -0.714 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   80    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   80   60      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   80   84      0.000 0.0 1   0.000 180.0 2  -0.480 0.0 3
-torsion      13   13   82    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   82    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   83    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   83    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       1   13   84    0      0.000 0.0 1   0.450 180.0 2   0.000 0.0 3
-torsion      13   13   84    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   84   57      1.700 0.0 1  -0.600 180.0 2   0.000 0.0 3
-torsion      21   13   84    0      0.000 0.0 1  -0.400 180.0 2   0.000 0.0 3
-torsion      46   13   84    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       1   13   87    0      0.000 0.0 1   0.450 180.0 2   0.000 0.0 3
-torsion      13   13   87    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      21   13   87    0      0.000 0.0 1  -0.400 180.0 2   0.000 0.0 3
-torsion      46   13   87    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   88    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   88    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   90    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   90    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   91   91      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   13   95   13      0.000 0.0 1  -1.000 180.0 2   0.000 0.0 3
-torsion      13   13   95   46      0.000 0.0 1  -1.000 180.0 2   0.000 0.0 3
-torsion      13   13  102  103      0.000 0.0 1   0.400 180.0 2   0.000 0.0 3
-torsion      46   13  102  103      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13  104   13      1.000 0.0 1  -0.500 180.0 2   0.500 0.0 3
-torsion      46   13  104   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion       0   13  105    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13  105    0      1.000 0.0 1  -0.350 180.0 2   0.000 0.0 3
-torsion      13   13  105   62     -1.000 0.0 1  -0.350 180.0 2   0.000 0.0 3
-torsion      13   13  105   82     -1.000 0.0 1  -0.350 180.0 2   0.000 0.0 3
-torsion      20   13  105    0      1.500 0.0 1  -1.500 180.0 2   0.000 0.0 3
-torsion      20   13  105   62      3.132 0.0 1  -1.491 180.0 2   2.744 0.0 3
-#torsion     29   13   95   52     -1.500 0.0 1  -1.500 180.0 2   0.000 0.0 3
-torsion      20   13  105   82     -1.500 0.0 1  -1.500 180.0 2   0.000 0.0 3
-torsion       3   13  107   13     -1.737 0.0 1   1.251 180.0 2  -3.501 0.0 3
-torsion      13   13  107    3     -1.396 0.0 1  -0.427 180.0 2   0.000 0.0 3
-torsion      13   13  107   13      4.753 0.0 1  -0.734 180.0 2   0.000 0.0 3
-#torsion     13   13   97   13      2.859 0.0 1   2.058 180.0 2 -11.266 0.0 3
-torsion      46   13  107    3      0.000 0.0 1   0.000 180.0 2  -0.139 0.0 3
-torsion      46   13  107   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13  107   48      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13  108   13      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13  108   45      0.000 0.0 1   0.000 180.0 2   0.260 0.0 3
-torsion      46   13  108   13      0.000 0.0 1   0.000 180.0 2   0.180 0.0 3
-torsion      46   13  108   20      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13  108   45      0.000 0.0 1   0.000 180.0 2   0.180 0.0 3
-torsion      13   13  109  109      0.346 0.0 1   0.405 180.0 2  -0.904 0.0 3
-torsion      46   13  109   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      46   13  109   46      0.000 0.0 1   0.000 180.0 2   0.318 0.0 3
-torsion      46   13  109  109      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      17   15   48    0      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
-#torsion     17   15   38    0     -3.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      17   15   48   48      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
-torsion      13   16   16   13      0.000 0.0 1  -7.414 180.0 2   1.705 0.0 3
-torsion      13   16   48   48      0.000 0.0 1   0.600 180.0 2   0.000 0.0 3
-torsion      13   16   48   56      1.600 0.0 1   5.100 180.0 2   0.000 0.0 3
-torsion      13   16   59   56      0.000 0.0 1   4.800 180.0 2   0.000 0.0 3
-torsion      84   16   82    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      84   16   82   61      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      82   16   84   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      82   16   84   83      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      82   16   84   88      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   16   91    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      19   18   48    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      19   18   48   48      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      18   18   56   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      18   18   56   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   19   19    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   19   19   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   19   19   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   19   19   47      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   19   19  109      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   19   19   47      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   19   19  109      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      19   19   47   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      19   19   47   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      19   19   47   47      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   20   44   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   20   44   45      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   20   47   13      0.650 0.0 1  -0.250 180.0 2   0.670 0.0 3
-torsion      13   20   47   46      0.000 0.0 1   0.000 180.0 2   0.760 0.0 3
-torsion      13   20   47   47     -3.500 0.0 1   3.000 180.0 2   0.000 0.0 3
-torsion      13   20   47   50     -3.500 0.0 1   3.000 180.0 2   0.000 0.0 3
-torsion       3   20   48   48      0.000 0.0 1   2.500 180.0 2   0.000 0.0 3
-torsion      13   20   48   48      0.000 0.0 1   3.000 180.0 2   0.000 0.0 3
-torsion      13   20   48   56      0.400 0.0 1   5.500 180.0 2   0.000 0.0 3
-torsion      64   20   48   48      0.000 0.0 1   2.990 180.0 2   0.000 0.0 3
-torsion      13   20   51    5     -0.375 0.0 1  -1.358 180.0 2   0.004 0.0 3
-torsion      13   20   51   13      0.650 0.0 1  -0.250 180.0 2   0.670 0.0 3
-torsion      13   20   51   20     -0.375 0.0 1  -1.358 180.0 2   0.004 0.0 3
-torsion      13   20   51   46      0.000 0.0 1   0.000 180.0 2   0.760 0.0 3
-torsion      13   20   56    3      3.000 0.0 1   3.000 180.0 2   0.000 0.0 3
-torsion      13   20   59   56      0.000 0.0 1   5.200 180.0 2   0.000 0.0 3
-torsion       0   20   64   52      0.000 0.0 1   0.000 180.0 2   0.562 0.0 3
-torsion      13   20   64   13      3.500 0.0 1  -3.300 180.0 2   1.500 0.0 3
-torsion      13   20   64   52      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-#torsion     13   29   54   42      0.900 0.0 1  -2.930 180.0 2   2.640 0.0 3
-torsion      48   20   64    4      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      84   20   82   61      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      82   20   84   88      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      84   20   84   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      84   20   84   87      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion     108   20  108   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion     108   20  108   20      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   44   44   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   44   44   45      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      45   44   44   45      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   44   48   48     -7.582 0.0 1   3.431 180.0 2   3.198 0.0 3
-torsion      45   44   48   48      0.000 0.0 1   2.030 180.0 2   0.000 0.0 3
-torsion      59   44   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      82   44   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      84   44   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      45   44   82   16      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      45   44   82   61      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      48   44   82   16      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      48   44   82   61      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion       0   24   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion       3   24   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      13   24   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      45   24   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      59   24   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      82   24   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      84   24   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion       0   24   59    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   24   59   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      45   24   59    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   24   60    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   24   79   23      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   24   79   48      2.074 0.0 1  -2.966 180.0 2   2.473 0.0 3
-torsion      45   24   79   48      1.671 0.0 1  -4.901 180.0 2   0.669 0.0 3
-torsion      13   24   82   61      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      45   24   82   16      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-#torsion     34   35   72   16      0.000 0.0 1   2.030 180.0 2   0.000 0.0 3
-torsion      45   24   82   20      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-#torsion     34   35   72   29      0.000 0.0 1   2.030 180.0 2   0.000 0.0 3
-torsion      45   24   82   61      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      48   24   82   16      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      48   24   82   20      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      48   24   82   61      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion       0   24   84    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       3   24   84   84      0.000 0.0 1   3.000 180.0 2   0.000 0.0 3
-torsion      45   24   84   16      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      45   24   84   20      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      48   24   84   16      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      48   24   84   20      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion       3   24   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       3   24   86   56      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       3   24   86   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      47   24   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      47   24   86   56      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   24   87    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   24   88    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       3   24   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       3   24   91   89     -1.396 0.0 1  -0.427 180.0 2   0.000 0.0 3
-torsion       3   24   91   91     -1.396 0.0 1  -0.427 180.0 2   0.000 0.0 3
-torsion      45   24   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      45   24   91   89      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      45   24   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   24  106    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      47   46   47   13      0.000 0.0 1  -8.000 180.0 2   0.000 0.0 3
-torsion      47   46   47   46      0.000 0.0 1  -8.000 180.0 2   0.000 0.0 3
-torsion       0   47   47    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion       0   47   47   19      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion       3   47   47   24      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion       3   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion       5   47   47   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion       5   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13   47   47   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13   47   47   19      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13   47   47   20      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      19   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      20   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      21   47   47   21     -1.600 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      21   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46   47   47   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13   47   48   48      0.205 0.0 1  -0.531 180.0 2   0.000 0.0 3
-torsion      46   47   48   48      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      46   47   48   56      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      47   47   48   48      1.241 0.0 1   3.353 180.0 2  -0.286 0.0 3
-torsion      13   47   50   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13   47   50   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13   47   50   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13   47   50   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13   47   50  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      24   47   50    3      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46   47   50   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46   47   50   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46   47   50   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46   47   50   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46   47   50  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion       0   47   84    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   47   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       3   47   86   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   47   86    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   47   86   24      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   47   87    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   47   88    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      13   47  110   47      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   47  110   47      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   48   48    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   48   48   13      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   48   48   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       1   48   48   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       1   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      13   48   48   13      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      13   48   48   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      13   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      13   48   48   50      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      21   48   48   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      21   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      44   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      47   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48   50      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48   55   0.0 0. 1  1.62 180. 2  0.0 0. 3  -0.44 180. 4
-torsion      48   48   48   60      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48   65      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48   66      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48  109      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   48   50      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   48   60      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   48   65      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   48   66      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   48   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   48  109      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      56   48   48   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   50   46      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      48   48   50   47      1.241 0.0 1   3.353 180.0 2  -0.286 0.0 3
-torsion      56   48   50   46      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      56   48   50   47      1.241 0.0 1   3.353 180.0 2  -0.286 0.0 3
-torsion      48   48   53   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      48   48   53   54      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   48   55   45      0.000 0.0 1   2.030 180.0 2   0.000 0.0 3
-torsion      48   48   55   45      0.000 0.0 1   3.900 180.0 2   0.000 0.0 3
-torsion      55   48   55   13      0.000 0.0 1   7.936 180.0 2   0.000 0.0 3
-torsion      55   48   55   45      0.000 0.0 1   3.900 180.0 2   0.000 0.0 3
-torsion      60   48   55   45      0.000 0.0 1   2.030 180.0 2   0.000 0.0 3
-torsion       0   48   56    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   56   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   56   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   48   60    0      0.000 0.0 1   7.000 180.0 2   0.000 0.0 3
-torsion       0   48   79   23      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      48   48   79   13      0.000 0.0 1  -0.900 180.0 2   0.000 0.0 3
-torsion      48   48   79   24      1.656 0.0 1  -0.768 180.0 2  -0.117 0.0 3
-torsion      48   48   86   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   86   56      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   86   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   86   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   86   56      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   86   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      56   48   86   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      56   48   86   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   88   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      56   48  101   13      0.000 0.0 1   3.651 180.0 2   0.000 0.0 3
-torsion      48   48  102  103      0.000 0.0 1   1.150 180.0 2   0.000 0.0 3
-torsion      48   48  109   13      0.205 0.0 1  -0.531 180.0 2   0.000 0.0 3
-torsion      48   48  109   46      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      48   48  109  109      1.241 0.0 1   3.353 180.0 2  -0.286 0.0 3
-torsion       0   50   50   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       3   50   50    3      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      13   50   50   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   50   50   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   50   50   47      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-#torsion     13   40   40   37      0.900 0.0 1   0.230 180.0 2  -0.505 0.0 3
-torsion      46   50   50   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      46   50   50   47      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      47   50   50   47      1.423 0.0 1   4.055 180.0 2   0.858 0.0 3
-torsion      13   50  109   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   50  109  109      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      46   50  109   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      46   50  109   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      46   50  109  109      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      47   50  109   13      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      47   50  109   46      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      47   50  109  109      1.423 0.0 1   4.055 180.0 2   0.858 0.0 3
-torsion      13   53   82   61      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      48   53   82   61      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      45   55   59    0      0.000 0.0 1   2.030 180.0 2   0.000 0.0 3
-torsion      13   56   56   13      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      13   56   56   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   56   56   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   56   59    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   56   59   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   56   60    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   56   62    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
-torsion       0   56   82    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-#torsion      0   46   72    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
-torsion      48   56   86   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   56   86   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   57   60    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      45   57   60    0      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion       0   57   61    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
-torsion       0   57   62    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
-torsion       0   57   81    0      0.000 0.0 1   3.050 180.0 2   0.000 0.0 3
-torsion       0   57   82    0      0.000 0.0 1   4.650 180.0 2   0.000 0.0 3
-#torsion      0   47   72    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
-torsion       0   57   82   49      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
-torsion      45   57   82    0      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion       0   57   84    0      0.000 0.0 1   2.800 180.0 2   0.000 0.0 3
-#torsion      0   47   74    0      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-#torsion      0   47   74    0      0.000 0.0 1   3.000 180.0 2   0.000 0.0 3
-torsion      45   57   84    0      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion      61   57   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      84   57   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   60   60    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   60   61    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   60   80    0      0.000 0.0 1   3.350 180.0 2   0.000 0.0 3
-torsion       0   60   81    0      0.000 0.0 1   6.000 180.0 2   0.000 0.0 3
-torsion       0   60   87    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   60   87   84      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      60   60   87   84      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   61   61    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
-torsion       0   61   62    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
-torsion       0   61   82    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-#torsion      0   51   72    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
-torsion       0   61   82   49      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
-torsion      83   61   82   16      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      88   61   82   16      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      88   61   82   20      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   61   83    0      0.000 0.0 1   4.800 180.0 2   0.000 0.0 3
-torsion      82   61   83   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      82   61   83   84      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   61   84    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
-torsion       0   61   88    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      82   61   88   84      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   80   84    0      0.000 0.0 1  13.050 180.0 2   0.000 0.0 3
-torsion       0   82   84    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      16   82   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      20   82   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      57   82   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      61   82   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   82   87    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-#torsion      0   72   77    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   83   84    0      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-torsion       0   83   84   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-torsion      49   83   84    0      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-torsion      49   83   84   16      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-torsion      49   83   84   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-torsion      61   83   84   16      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      61   83   84   20      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      61   83   84   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   83   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      61   83   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      61   83   87    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      84   83   87    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   84   84    0      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-torsion       0   84   84   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-torsion      16   84   84   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-torsion      49   84   84   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-torsion       0   84   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      16   84   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      20   84   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      57   84   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   84   87    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   84   87   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   84   87   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   84   88   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      16   84   88   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-torsion      16   84   88   61      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      20   84   88   61      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   84   88    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   84   88   61      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   86   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      48   86   86   56      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      48   86   87    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      48   86   88    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      48   86   88   61      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      56   86   88    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   87   87   20      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   87   87   57      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   87   87   87      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      49   87   87   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       4   89   90   13      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion       4   89   90   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion       4   89   90   48      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion       4   89   90   91      0.000 0.0 1  20.000 180.0 2   0.000 0.0 3
-torsion      91   89   90   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      91   89   90   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      91   89   90   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      91   89   90   91      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion       0   89   91    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4   89   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4   89   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      90   89   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      90   89   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   90   91    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   90   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   90   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   91   91    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   91   91   24      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   91   91   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   91   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   91   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   91   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      91   91   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0  109  109    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13  109  109   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13  109  109   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13  109  109   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13  109  109   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13  109  109  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46  109  109   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46  109  109   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46  109  109   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46  109  109  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      48  109  109   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      48  109  109   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      48  109  109  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      50  109  109   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      50  109  109  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion     109  109  109  109      1.423 0.0 1   4.055 180.0 2   0.858 0.0 3
-
-
-    ################################################################
-    ##                                                            ##
-    ##  Additional Torsional Parameter Values Used with OPLS-AA   ##
-    ##                                                            ##
-    ##  The torsions listed below were added to official OPLS-AA  ##
-    ##  to complete the set needed for proteins; the values were  ##
-    ##  obtained by analogy from the closest OPLS-AA torsions;    ##
-    ##  most of the added values are for HIP or N-terminal AAs;   ##
-    ##                                                            ##
-    ################################################################
-
-
-torsion      24    3   13   53      1.816 0.0 1   1.222 180.0 2   1.581 0.0 3
-torsion      52    3   13   24      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
-torsion       3   13   13   53      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       3   13   13   83     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
-torsion       3   13   13   84     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
-torsion       3   13   13   85     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
-torsion       5   13   13   53      6.280 0.0 1  -1.467 180.0 2   2.030 0.0 3
-torsion      15   13   13   53      1.428 0.0 1   0.086 180.0 2   0.029 0.0 3
-torsion      16   13   13   53      1.428 0.0 1   0.086 180.0 2   0.029 0.0 3
-torsion      13   13   13   55      2.732 0.0 1  -0.229 180.0 2   0.485 0.0 3
-torsion      24   13   13   83      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
-torsion      53   13   13   83      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      24   13   13   84      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
-torsion      53   13   13   84      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      24   13   13   85      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
-torsion      46   13   13   85      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      53   13   13   85      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       3   13   53   13      1.438 0.0 1  -0.124 180.0 2   0.264 0.0 3
-torsion       3   13   53   54      0.000 0.0 1   0.000 180.0 2   0.347 0.0 3
-torsion      13   13   53   54      0.000 0.0 1   0.000 180.0 2   0.347 0.0 3
-torsion      46   13   55   54      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   85    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   85   57      1.700 0.0 1  -0.600 180.0 2   0.000 0.0 3
-torsion      46   13   85    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      55   48   55   54      0.000 0.0 1   3.900 180.0 2   0.000 0.0 3
-torsion       0   48   81    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   57   85    0      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion       0   85   85    0      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-
-
-    ################################################################
-    ##                                                            ##
-    ##  Additional Torsional Parameter Values Used with OPLS-AA   ##
-    ##                                                            ##
-    ##  The torsions listed below were added to official OPLS-AA  ##
-    ##  to complete the values needed for selected organics       ##
-    ##                                                            ##
-    ################################################################
-
-
-torsion      13   13   13   20      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
-torsion      13   13   13   47      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
-
-
-      ########################################
-      ##                                    ##
-      ##  Atomic Partial Charge Parameters  ##
-      ##                                    ##
-      ########################################
-
-
-charge        1              -0.2200
-charge        2               0.2200
-charge        3               0.5500
-charge        4              -0.5000
-charge        5              -0.5800
-charge        6               0.0800
-charge        7               0.4500
-charge        8               0.0000
-charge        9               0.0000
-charge       10               0.0000
-charge       11               0.0000
-charge       12               0.0000
-charge       13               0.0000
-charge       14               0.0000
-charge       15               0.0000
-charge       16               0.0000
-charge       17               0.0000
-charge       18               0.0000
-charge       19               0.0000
-charge       20              -0.7000
-charge       21               0.4350
-charge       22               0.2650
-charge       23               0.2650
-charge       24              -0.4700
-charge       25              -0.4500
-charge       26              -0.4700
-charge       27              -0.3000
-charge       28               0.2350
-charge       29               0.2700
-charge       30               0.1800
-charge       31               0.1800
-charge       32               0.2350
-charge       33               0.2350
-charge       34               0.3000
-charge       35               0.3000
-charge       36              -0.4300
-charge       37               0.2800
-charge       38               0.1500
-charge       39               0.2650
-charge       40               0.2650
-charge       41              -0.5000
-charge       42               0.2500
-charge       43               0.2500
-charge       44               0.5000
-charge       45              -0.2500
-charge       46               0.4200
-charge       47              -0.1400
-charge       48               0.2480
-charge       49              -0.0620
-charge       50               0.1390
-charge       51              -0.4590
-charge       52               0.1600
-charge       53              -0.5000
-charge       54              -0.5700
-charge       55               0.5000
-charge       56               0.2850
-charge       57               0.0000
-charge       58               0.0000
-charge       59               0.0000
-charge       60               0.0000
-charge       61               0.0000
-charge       62               0.0000
-charge       63              -0.8340
-charge       64               0.4170
-charge       65               0.0000
-charge       66               0.5200
-charge       67              -1.0400
-charge       68              -0.8220
-charge       69               0.4110
-charge       70               0.0000
-charge       71               0.5110
-charge       72              -1.0220
-charge       73               0.0000
-charge       74               0.2410
-charge       75              -0.2410
-charge       76              -0.8200
-charge       77               0.4100
-charge       78              -1.0200
-charge       79               0.3400
-charge       80              -0.1800
-charge       81              -0.1200
-charge       82              -0.0600
-charge       83              -0.2400
-charge       84               0.0000
-charge       85               0.0600
-charge       86               0.0000
-charge       87              -0.1150
-charge       88              -0.2300
-charge       89               0.1150
-charge       90              -0.1150
-charge       91               0.1150
-charge       92               0.0000
-charge       93              -0.0650
-charge       94              -0.0050
-charge       95              -0.1150
-charge       96              -0.6830
-charge       97               0.4180
-charge       98               0.0400
-charge       99               0.1450
-charge      100               0.2050
-charge      101               0.2650
-charge      102               0.1263
-charge      103               0.5323
-charge      104              -0.6351
-charge      105               0.4286
-charge      106              -0.2057
-charge      107               0.0825
-charge      108               0.1500
-charge      109              -0.5850
-charge      110               0.4350
-charge      111              -0.7000
-charge      112               0.4350
-charge      113              -0.7300
-charge      114               0.4650
-charge      115               0.1450
-charge      116               0.2050
-charge      117               0.2650
-charge      118               0.0600
-charge      119              -0.1700
-charge      120               0.0000
-charge      121              -0.2850
-charge      122              -0.4000
-charge      123               0.1100
-charge      124               0.1400
-charge      125               0.1700
-charge      126               0.2000
-charge      127               0.0300
-charge      128              -0.4000
-charge      129              -0.7000
-charge      130               0.4350
-charge      131               0.2000
-charge      132               0.1000
-charge      133               0.2650
-charge      134               0.1000
-charge      135               0.3000
-charge      136               0.1000
-charge      137               0.3650
-charge      138               0.1000
-charge      139               0.4000
-charge      140               0.4650
-charge      141               0.0850
-charge      142              -0.3350
-charge      143              -0.4700
-charge      144              -0.4350
-charge      145              -0.2175
-charge      146               0.1550
-charge      147               0.2350
-charge      148               0.0600
-charge      149               0.1200
-charge      150               0.1800
-charge      151               0.0375
-charge      152               0.0975
-charge      153               0.1575
-charge      154               0.2175
-charge      155               0.0375
-charge      156               0.0975
-charge      157               0.1575
-charge      158               0.2175
-charge      159               0.0000
-charge      160               0.2000
-charge      161               0.2600
-charge      162               0.3200
-charge      163              -0.0550
-charge      164              -0.3200
-charge      165               0.0800
-charge      166               0.1400
-charge      167               0.2000
-charge      168              -0.1200
-charge      169               0.0050
-charge      170               0.1025
-charge      171               0.1400
-charge      172               0.2000
-charge      173               0.7000
-charge      174               0.5650
-charge      175               0.5850
-charge      176               0.6150
-charge      177               0.5000
-charge      178              -0.5000
-charge      179              -0.7600
-charge      180              -0.5000
-charge      181              -0.1400
-charge      182               0.3800
-charge      183               0.3000
-charge      184               0.0200
-charge      185              -0.1100
-charge      186               0.0800
-charge      187              -0.0500
-charge      188               0.0100
-charge      189               0.1420
-charge      190              -0.3900
-charge      191              -0.5420
-charge      192               0.3330
-charge      193              -0.4900
-charge      194               0.4200
-charge      195              -0.4200
-charge      196               0.3700
-charge      197               0.0600
-charge      198              -0.1200
-charge      199              -0.0600
-charge      200               0.0000
-charge      201               0.0600
-charge      202               0.0350
-charge      203               0.3950
-charge      204              -0.4300
-charge      205               0.1800
-charge      206              -0.1800
-charge      207              -0.3850
-charge      208               0.0850
-charge      209               0.5200
-charge      210              -0.4400
-charge      211              -0.5300
-charge      212               0.4500
-charge      213               0.7000
-charge      214              -0.8000
-charge      215              -0.2800
-charge      216              -0.2200
-charge      217              -0.1600
-charge      218              -0.1000
-charge      219               0.4500
-charge      220              -0.4500
-charge      221               0.0000
-charge      222               0.4700
-charge      223              -0.4700
-charge      224               0.0600
-charge      225               0.0400
-charge      226              -0.0200
-charge      227               0.1000
-charge      228              -0.0900
-charge      229              -0.4000
-charge      230              -0.3000
-charge      231               0.0000
-charge      232               0.3500
-charge      233               0.3300
-charge      234               0.1300
-charge      235               0.1900
-charge      236               0.2500
-charge      237               0.3100
-charge      238               0.2300
-charge      239               0.1700
-charge      240               0.1100
-charge      241               0.0900
-charge      242               0.1500
-charge      243              -0.8000
-charge      244               0.4600
-charge      245               0.6400
-charge      246              -0.7000
-charge      247               0.4400
-charge      248               0.2000
-charge      249              -0.1100
-charge      250               0.1900
-charge      251              -0.0500
-charge      252              -0.2000
-charge      253               0.3100
-charge      254              -0.4600
-charge      255               0.3600
-charge      256              -0.8500
-charge      257               0.3700
-charge      258              -0.1500
-charge      259               0.1000
-charge      260              -0.0400
-charge      261               0.1000
-charge      262              -0.6000
-charge      263               0.5000
-charge      264              -0.5100
-charge      265               0.4500
-charge      266              -0.0700
-charge      267               0.0800
-charge      268               0.4100
-charge      269              -0.4000
-charge      270               0.3600
-charge      271              -0.4200
-charge      272               0.1000
-charge      273               0.1000
-charge      274              -0.1400
-charge      275               0.0800
-charge      276              -0.5600
-charge      277               0.5500
-charge      278              -0.5400
-charge      279               0.4600
-charge      280              -0.0600
-charge      281               0.1000
-charge      282               0.3800
-charge      283              -0.4800
-charge      284              -0.7900
-charge      285               0.3850
-charge      286               0.3550
-charge      287               0.1000
-charge      288               0.1000
-charge      289              -0.5300
-charge      290               0.2200
-charge      291              -0.5500
-charge      292               0.3800
-charge      293               0.1500
-charge      294               0.4400
-charge      295              -0.4900
-charge      296               0.2000
-charge      297              -0.5000
-charge      298               0.2000
-charge      299              -0.8100
-charge      300               0.3850
-charge      301               0.3550
-charge      302               0.2000
-charge      303               0.3500
-charge      304              -0.5600
-charge      305               0.4600
-charge      306              -0.5100
-charge      307               0.3400
-charge      308               0.1200
-charge      309               0.5200
-charge      310               0.3800
-charge      311              -0.8000
-charge      312               0.4000
-charge      313              -0.5100
-charge      314              -0.0100
-charge      315               0.1200
-charge      316              -0.0100
-charge      317               0.1400
-charge      318              -0.0100
-charge      319               0.1300
-charge      320              -0.6400
-charge      321               0.6500
-charge      322              -0.7400
-charge      323               0.6600
-charge      324              -0.0600
-charge      325               0.1000
-charge      326               0.4900
-charge      327              -0.3000
-charge      328               0.4800
-charge      329              -0.8100
-charge      330               0.4600
-charge      331               0.4300
-charge      332               0.1400
-charge      333               0.1400
-charge      334               0.0100
-charge      335               0.1600
-charge      336               0.7800
-charge      337              -0.6600
-charge      338              -0.4300
-charge      339               0.2000
-charge      340               0.1800
-charge      341              -0.0600
-charge      342               0.1200
-charge      343              -1.0000
-charge      344              -1.0000
-charge      345              -1.0000
-charge      346              -1.0000
-charge      347               1.0000
-charge      348               1.0000
-charge      349               1.0000
-charge      350               1.0000
-charge      351               1.0000
-charge      352               1.0000
-charge      353               2.0000
-charge      354               2.0000
-charge      355               2.0000
-charge      356               2.0000
-charge      357              -0.4000
-charge      358               0.1000
-charge      359              -0.9000
-charge      360              -0.2000
-charge      361               0.0600
-charge      362              -0.9800
-charge      363              -1.0700
-charge      364               0.1900
-charge      365               0.5100
-charge      366              -0.8200
-charge      367              -0.3000
-charge      368               0.0700
-charge      369              -1.3100
-charge      370               0.4000
-charge      371              -0.4000
-charge      372               0.0800
-charge      373               0.0000
-charge      374               0.0700
-charge      375              -0.9800
-charge      376              -1.3000
-charge      377               0.3000
-charge      378               2.5000
-charge      379              -0.2500
-charge      380              -0.8650
-charge      381               1.6200
-charge      382              -0.9200
-charge      383              -0.6000
-charge      384               0.3000
-charge      385              -0.0300
-charge      386               1.9200
-charge      387              -1.1200
-charge      388              -0.7000
-charge      389               0.4400
-charge      390              -0.1000
-charge      391               1.6200
-charge      392              -0.9700
-charge      393              -0.6300
-charge      394               0.2800
-charge      395              -0.0200
-charge      396              -0.5100
-charge      397               0.0800
-charge      398              -0.1400
-charge      399               0.3200
-charge      400               0.0200
-charge      401              -0.0400
-charge      402              -0.4700
-charge      403               0.1200
-charge      404               0.1400
-charge      405               0.2400
-charge      406               0.5100
-charge      407              -0.4300
-charge      408              -0.3300
-charge      409               0.1600
-charge      410               0.0300
-charge      411               0.6350
-charge      412               0.6250
-charge      413               0.1350
-charge      414              -0.2150
-charge      415               1.4800
-charge      416              -0.6800
-charge      417              -0.5400
-charge      418               0.1800
-charge      419              -1.0000
-charge      420               0.4400
-charge      421              -0.8000
-charge      422               0.4100
-charge      423               0.1800
-charge      424               0.0300
-charge      425               0.3900
-charge      426              -0.0600
-charge      427              -0.1800
-charge      428               0.0600
-charge      429               0.0000
-charge      430               0.0300
-charge      431               0.1900
-charge      432               0.2200
-charge      433               0.2500
-charge      434               1.3740
-charge      435              -0.6870
-charge      436               0.2450
-charge      437               0.1300
-charge      438              -0.4200
-charge      439              -0.0350
-charge      440               0.0250
-charge      441               0.0750
-charge      442              -0.0550
-charge      443               0.1300
-charge      444              -0.5700
-charge      445               0.4200
-charge      446              -0.0050
-charge      447               0.2950
-charge      448              -0.0150
-charge      449               0.0150
-charge      450               0.3850
-charge      451               0.2150
-charge      452              -0.4900
-charge      453              -0.5400
-charge      454               0.4600
-charge      455              -0.1150
-charge      456               0.0550
-charge      457               0.1150
-charge      458              -0.0300
-charge      459               0.0850
-charge      460               0.0000
-charge      461              -0.6780
-charge      462               0.4730
-charge      463              -0.4470
-charge      464               0.2270
-charge      465               0.0120
-charge      466               0.1550
-charge      467               0.0650
-charge      468              -0.4680
-charge      469               0.1920
-charge      470               0.0420
-charge      471              -0.8390
-charge      472               0.8740
-charge      473               0.6530
-charge      474              -0.6890
-charge      475              -0.0320
-charge      476               0.0110
-charge      477               0.1970
-charge      478              -0.3310
-charge      479               0.3780
-charge      480              -0.1600
-charge      481              -0.0090
-charge      482               0.1220
-charge      483              -0.2390
-charge      484              -0.1630
-charge      485              -0.1490
-charge      486               0.3170
-charge      487               0.1550
-charge      488               0.1180
-charge      489              -0.0590
-charge      490              -0.4910
-charge      491               0.2460
-charge      492              -0.3200
-charge      493              -0.0340
-charge      494               0.3010
-charge      495               0.0720
-charge      496               0.1500
-charge      497               0.1350
-charge      498              -0.2570
-charge      499               0.2750
-charge      500              -0.5630
-charge      501               0.1850
-charge      502              -0.2860
-charge      503               0.3060
-charge      504               0.0780
-charge      505               0.0750
-charge      506               0.1870
-charge      507              -0.1900
-charge      508              -0.0190
-charge      509              -0.1540
-charge      510               0.1420
-charge      511               0.1260
-charge      512              -0.2570
-charge      513               0.5110
-charge      514              -0.5900
-charge      515               0.1690
-charge      516              -0.1480
-charge      517               0.0430
-charge      518               0.0910
-charge      519               0.1810
-charge      520              -0.1220
-charge      521              -0.4130
-charge      522               0.4050
-charge      523              -0.4550
-charge      524               0.2500
-charge      525               0.0530
-charge      526               0.1840
-charge      527               0.0980
-charge      528              -0.5000
-charge      529               0.0010
-charge      530              -0.3900
-charge      531              -0.2700
-charge      532              -0.1270
-charge      533              -0.1080
-charge      534              -0.2580
-charge      535               0.2200
-charge      536               0.2250
-charge      537               0.3760
-charge      538               0.1470
-charge      539               0.1720
-charge      540               0.1550
-charge      541               0.1070
-charge      542               0.1100
-charge      543               0.1400
-charge      544              -0.6940
-charge      545               0.4250
-charge      546              -0.3590
-charge      547              -0.0080
-charge      548              -0.1970
-charge      549              -0.1120
-charge      550              -0.0700
-charge      551              -0.3070
-charge      552               0.5630
-charge      553              -0.0510
-charge      554               0.0280
-charge      555               0.1460
-charge      556               0.1190
-charge      557               0.1330
-charge      558               0.1130
-charge      559               0.1140
-charge      560               0.1570
-charge      561              -0.7600
-charge      562               0.6790
-charge      563              -0.7880
-charge      564               0.7360
-charge      565               0.0380
-charge      566               0.3430
-charge      567              -0.6420
-charge      568               0.4520
-charge      569              -0.6820
-charge      570               0.0240
-charge      571               0.1010
-charge      572               0.0860
-charge      573               0.4130
-charge      574              -0.0300
-charge      575               0.2420
-charge      576              -0.5150
-charge      577               0.2280
-charge      578              -0.2990
-charge      579               0.1010
-charge      580               0.0680
-charge      581               0.2050
-charge      582              -0.9510
-charge      583               0.9650
-charge      584              -0.0140
-charge      585               0.1300
-charge      586               0.0520
-charge      587              -0.5990
-charge      588               0.3920
-charge      589              -0.3480
-charge      590               0.0200
-charge      591              -0.0420
-charge      592               0.3470
-charge      593              -0.1960
-charge      594               0.0320
-charge      595               0.1460
-charge      596               0.1080
-charge      597               0.1400
-charge      598               0.1220
-charge      599               0.1660
-charge      600              -0.5800
-charge      601               0.1730
-charge      602              -0.3950
-charge      603              -0.1990
-charge      604               0.1180
-charge      605               0.0930
-charge      606               0.2080
-charge      607               0.0980
-charge      608              -0.1390
-charge      609              -0.0790
-charge      610               0.0990
-charge      611              -0.1680
-charge      612              -0.1080
-charge      613              -0.1890
-charge      614              -0.1290
-charge      615              -0.1690
-charge      616              -0.1090
-charge      617              -0.1380
-charge      618              -0.0780
-charge      619              -0.0250
-charge      620               0.0350
-charge      621              -0.0380
-charge      622               0.0220
-charge      623              -0.3340
-charge      624               0.2550
-charge      625               0.5230
-charge      626               0.5000
-charge      627              -0.1400
-charge      628               0.2275
-charge      629               0.1400
-charge      630              -0.0080
-charge      631               0.5880
-charge      632              -0.1030
-charge      633              -0.3320
-charge      634               0.0400
-charge      635               0.3420
-charge      636              -0.0500
-charge      637              -0.2050
-charge      638               3.0000
-charge      639               4.0000
-charge      640               3.0000
-charge      641               0.6190
-charge      642              -0.3950
-charge      643               0.1740
-charge      644               3.0000
-charge      645               3.0000
-charge      646               3.0000
-charge      647               3.0000
-charge      648               3.0000
-charge      649              -0.3440
-charge      650              -0.6280
-charge      651               0.2000
-charge      652              -0.1200
-charge      653              -0.0600
-charge      654               0.0000
-charge      655              -0.2300
-charge      656               0.0300
-charge      657              -0.0990
-charge      658               0.0990
-charge      659               0.2200
-charge      660              -0.2200
-charge      661               0.1300
-charge      662              -0.1300
-charge      663              -0.2200
-charge      664               0.2200
-charge      665               0.1500
-charge      666               0.4500
-charge      667              -0.2000
-charge      668               0.2000
-charge      669              -0.2000
-charge      670               0.2000
-charge      671              -0.2000
-charge      672               0.1000
-charge      673              -0.1000
-charge      674               0.0550
-charge      675              -0.2200
-charge      676               0.0650
-charge      677               0.0130
-charge      678              -0.1060
-charge      679              -0.0900
-charge      680              -0.1190
-charge      681               0.1410
-charge      682               0.1290
-charge      683               0.8270
-charge      684              -0.8850
-charge      685               0.4260
-charge      686               0.4650
-charge      687               0.1190
-charge      688              -0.0200
-charge      689               0.0400
-charge      690              -0.6200
-charge      691              -0.7850
-charge      692              -0.7850
-charge      693               0.5500
-charge      694              -0.5600
-charge      695               0.4600
-charge      696              -0.0800
-charge      697              -0.0200
-charge      698               0.0400
-charge      699               0.1000
-charge      700               0.0600
-charge      701               0.5400
-charge      702              -0.3700
-charge      703               0.0200
-charge      704               0.0600
-charge      705               0.0800
-charge      706               0.1400
-charge      707               0.2000
-charge      708               0.6500
-charge      709               0.0900
-charge      710               0.0350
-charge      711              -0.9000
-charge      712              -0.5000
-charge      713               0.8600
-charge      714              -0.4500
-charge      715               0.2100
-charge      716               0.1600
-charge      717              -0.1000
-charge      718               0.0300
-charge      719               0.0300
-charge      720               0.0600
-charge      721              -0.7800
-charge      722               0.9684
-charge      723              -0.5081
-charge      724              -0.0080
-charge      725               0.1720
-charge      726               1.3400
-charge      727              -0.3900
-charge      728               0.7940
-charge      729              -0.5980
-charge      730              -0.9000
-charge      731              -0.7800
-charge      732              -0.6300
-charge      733               0.0000
-charge      734               0.0200
-charge      735               0.0300
-charge      736               0.0600
-charge      737               0.0800
-charge      738               0.0900
-charge      739               0.3600
-charge      740               0.3800
-charge      741               0.0600
-charge      742               0.1200
-charge      743               0.1800
-charge      744               0.1400
-charge      745               0.1500
-charge      746               0.1800
-charge      747               0.2000
-charge      748               0.2100
-charge      749               0.1150
-charge      750               0.1750
-charge      751               0.2350
-charge      752               0.1950
-charge      753               0.1525
-charge      754               0.1350
-charge      755              -0.2100
-charge      756               0.2000
-charge      757               0.0100
-charge      758               0.0100
-charge      759               0.0100
-charge      760               0.0600
-charge      761               0.4500
-charge      762               0.4800
-charge      763               0.5100
-charge      764              -0.6550
-charge      765               0.3900
-charge      766              -0.5000
-charge      767              -0.5600
-charge      768              -0.6000
-charge      769               0.0000
-charge      770              -0.1000
-charge      771               0.2900
-charge      772               0.0900
-charge      773               0.1500
-charge      774               0.2100
-charge      775               0.2700
-charge      776               0.0960
-charge      777              -0.0390
-charge      778               0.0270
-charge      779               0.0110
-charge      780               0.0740
-charge      781              -0.0290
-charge      782               0.7000
-charge      783              -0.3520
-charge      784              -0.7090
-charge      785               0.3170
-charge      786              -0.2200
-charge      787               0.0200
-charge      788               0.1000
-charge      789               0.1200
-charge      790               0.2200
-charge      791               0.3600
-charge      792               0.2400
-charge      793               0.1200
-charge      794               0.4800
-charge      795              -0.1200
-charge      796               0.2500
-charge      797               0.1500
-charge      798              -0.0800
-charge      799              -0.1060
-charge      800              -0.2000
-charge      801              -0.0060
-charge      802               0.1030
-charge      803               0.0970
-charge      804               0.2000
-charge      805              -0.2000
-charge      806              -0.0060
-charge      807               0.1030
-charge      808               0.0970
-charge      809               0.2000
-charge      810              -0.0800
-charge      811              -0.0800
-charge      812              -0.0800
-charge      813               0.1000
-charge      814              -0.2500
-charge      815               0.6000
-charge      816              -0.1500
-charge      817              -0.0250
-charge      818              -0.0450
-charge      819               0.1450
-charge      820               0.8880
-charge      821               1.0030
-charge      822              -0.6580
-charge      823              -0.6340
-charge      824               0.4110
-charge      825              -0.4420
-charge      826               0.4350
-charge      827               0.2250
-charge      828               0.2550
-charge      829              -0.0340
-charge      830               0.0030
-charge      831               0.3000
-charge      832              -0.0400
-charge      833              -0.0575
-charge      834               2.0000
-charge      835              -0.0700
-charge      836               0.0300
-charge      837               0.1300
-charge      838              -0.1300
-charge      839               0.1000
-charge      840              -0.6850
-charge      841               0.1550
-charge      842              -0.1000
-charge      843              -0.4270
-charge      844               0.2180
-charge      845               0.6000
-charge      846              -0.6000
-charge      847              -0.3600
-charge      848               0.0000
-charge      849               0.0600
-charge      850               0.1200
-charge      851               0.1800
-charge      852               0.0600
-charge      853               0.5700
-charge      854              -0.5700
-charge      855               0.0000
-charge      856               0.0200
-charge      857              -0.0400
-charge      858               0.0000
-charge      859               0.0600
-charge      860              -0.0700
-charge      861              -0.1400
-charge      862               0.1700
-charge      863               0.1100
-charge      864               0.1500
-charge      865               0.1700
-charge      866               1.0000
-charge      867               0.8500
-charge      868               0.7000
-charge      869               0.5500
-charge      870              -0.1000
-charge      871              -0.4300
-charge      872              -0.3700
-charge      873              -0.3100
-charge      874              -0.2500
-charge      875              -1.0000
-charge      876              -1.0000
-charge      877              -1.0000
-charge      878              -1.0000
-charge      879               1.0000
-charge      880               1.0000
-charge      881               1.0000
-charge      882               1.0000
-charge      883               1.0000
-charge      884               2.0000
-charge      885               2.0000
-charge      886               2.0000
-charge      887               2.0000
-charge      888              -0.0500
-charge      889               0.0500
-charge      890               0.1500
-charge      891               0.2500
-charge      892               0.1000
-charge      893               0.1150
-charge      894               0.1350
-charge      895               0.0150
-charge      896               0.1550
-charge      897               0.0000
-charge      898              -0.1150
-charge      899               0.1500
-charge      900              -0.2500
-charge      901              -0.1000
-charge      902               0.0500
-charge      903              -0.1000
-charge      904               0.2000
-charge      905              -0.2500
-charge      906               0.0880
-
-
-      ########################################
-      ##                                    ##
-      ##  Biopolymer Atom Type Conversions  ##
-      ##                                    ##
-      ########################################
-
-
-biotype       1    N       "Glycine"                         180
-biotype       2    CA      "Glycine"                         165
-biotype       3    C       "Glycine"                         177
-biotype       4    HN      "Glycine"                         183
-biotype       5    O       "Glycine"                         178
-biotype       6    HA      "Glycine"                          85
-biotype       7    N       "Alanine"                         180
-biotype       8    CA      "Alanine"                         166
-biotype       9    C       "Alanine"                         177
-biotype      10    HN      "Alanine"                         183
-biotype      11    O       "Alanine"                         178
-biotype      12    HA      "Alanine"                          85
-biotype      13    CB      "Alanine"                          80
-biotype      14    HB      "Alanine"                          85
-biotype      15    N       "Valine"                          180
-biotype      16    CA      "Valine"                          166
-biotype      17    C       "Valine"                          177
-biotype      18    HN      "Valine"                          183
-biotype      19    O       "Valine"                          178
-biotype      20    HA      "Valine"                           85
-biotype      21    CB      "Valine"                           82
-biotype      22    HB      "Valine"                           85
-biotype      23    CG1     "Valine"                           80
-biotype      24    HG1     "Valine"                           85
-biotype      25    CG2     "Valine"                           80
-biotype      26    HG2     "Valine"                           85
-biotype      27    N       "Leucine"                         180
-biotype      28    CA      "Leucine"                         166
-biotype      29    C       "Leucine"                         177
-biotype      30    HN      "Leucine"                         183
-biotype      31    O       "Leucine"                         178
-biotype      32    HA      "Leucine"                          85
-biotype      33    CB      "Leucine"                          81
-biotype      34    HB      "Leucine"                          85
-biotype      35    CG      "Leucine"                          82
-biotype      36    HG      "Leucine"                          85
-biotype      37    CD1     "Leucine"                          80
-biotype      38    HD1     "Leucine"                          85
-biotype      39    CD2     "Leucine"                          80
-biotype      40    HD2     "Leucine"                          85
-biotype      41    N       "Isoleucine"                      180
-biotype      42    CA      "Isoleucine"                      166
-biotype      43    C       "Isoleucine"                      177
-biotype      44    HN      "Isoleucine"                      183
-biotype      45    O       "Isoleucine"                      178
-biotype      46    HA      "Isoleucine"                       85
-biotype      47    CB      "Isoleucine"                       82
-biotype      48    HB      "Isoleucine"                       85
-biotype      49    CG1     "Isoleucine"                       80
-biotype      50    HG1     "Isoleucine"                       85
-biotype      51    CG2     "Isoleucine"                       81
-biotype      52    HG2     "Isoleucine"                       85
-biotype      53    CD      "Isoleucine"                       80
-biotype      54    HD      "Isoleucine"                       85
-biotype      55    N       "Serine"                          180
-biotype      56    CA      "Serine"                          166
-biotype      57    C       "Serine"                          177
-biotype      58    HN      "Serine"                          183
-biotype      59    O       "Serine"                          178
-biotype      60    HA      "Serine"                           85
-biotype      61    CB      "Serine"                           99
-biotype      62    HB      "Serine"                           85
-biotype      63    OG      "Serine"                           96
-biotype      64    HG      "Serine"                           97
-biotype      65    N       "Threonine"                       180
-biotype      66    CA      "Threonine"                       166
-biotype      67    C       "Threonine"                       177
-biotype      68    HN      "Threonine"                       183
-biotype      69    O       "Threonine"                       178
-biotype      70    HA      "Threonine"                        85
-biotype      71    CB      "Threonine"                       100
-biotype      72    HB      "Threonine"                        85
-biotype      73    OG1     "Threonine"                        96
-biotype      74    HG1     "Threonine"                        97
-biotype      75    CG2     "Threonine"                        80
-biotype      76    HG2     "Threonine"                        85
-biotype      77    N       "Cysteine (SH)"                   180
-biotype      78    CA      "Cysteine (SH)"                   166
-biotype      79    C       "Cysteine (SH)"                   177
-biotype      80    HN      "Cysteine (SH)"                   183
-biotype      81    O       "Cysteine (SH)"                   178
-biotype      82    HA      "Cysteine (SH)"                    85
-biotype      83    CB      "Cysteine (SH)"                   148
-biotype      84    HB      "Cysteine (SH)"                    85
-biotype      85    SG      "Cysteine (SH)"                   142
-biotype      86    HG      "Cysteine (SH)"                   146
-biotype      87    N       "Cystine (SS)"                    180
-biotype      88    CA      "Cystine (SS)"                    166
-biotype      89    C       "Cystine (SS)"                    177
-biotype      90    HN      "Cystine (SS)"                    183
-biotype      91    O       "Cystine (SS)"                    178
-biotype      92    HA      "Cystine (SS)"                     85
-biotype      93    CB      "Cystine (SS)"                    156
-biotype      94    HB      "Cystine (SS)"                     85
-biotype      95    SG      "Cystine (SS)"                    145
-biotype      96    N       "Cysteine (S-)"                    -1
-biotype      97    CA      "Cysteine (S-)"                    -1
-biotype      98    C       "Cysteine (S-)"                    -1
-biotype      99    HN      "Cysteine (S-)"                    -1
-biotype     100    O       "Cysteine (S-)"                    -1
-biotype     101    HA      "Cysteine (S-)"                    -1
-biotype     102    CB      "Cysteine (S-)"                    -1
-biotype     103    HB      "Cysteine (S-)"                    -1
-biotype     104    SG      "Cysteine (S-)"                    -1
-biotype     105    N       "Proline"                         181
-biotype     106    CA      "Proline"                         188
-biotype     107    C       "Proline"                         177
-biotype     108    O       "Proline"                         178
-biotype     109    HA      "Proline"                          85
-biotype     110    CB      "Proline"                          81
-biotype     111    HB      "Proline"                          85
-biotype     112    CG      "Proline"                          81
-biotype     113    HG      "Proline"                          85
-biotype     114    CD      "Proline"                         187
-biotype     115    HD      "Proline"                          85
-biotype     116    N       "Phenylalanine"                   180
-biotype     117    CA      "Phenylalanine"                   166
-biotype     118    C       "Phenylalanine"                   177
-biotype     119    HN      "Phenylalanine"                   183
-biotype     120    O       "Phenylalanine"                   178
-biotype     121    HA      "Phenylalanine"                    85
-biotype     122    CB      "Phenylalanine"                    94
-biotype     123    HB      "Phenylalanine"                    85
-biotype     124    CG      "Phenylalanine"                    90
-biotype     125    CD      "Phenylalanine"                    90
-biotype     126    HD      "Phenylalanine"                    91
-biotype     127    CE      "Phenylalanine"                    90
-biotype     128    HE      "Phenylalanine"                    91
-biotype     129    CZ      "Phenylalanine"                    90
-biotype     130    HZ      "Phenylalanine"                    91
-biotype     131    N       "Tyrosine"                        180
-biotype     132    CA      "Tyrosine"                        166
-biotype     133    C       "Tyrosine"                        177
-biotype     134    HN      "Tyrosine"                        183
-biotype     135    O       "Tyrosine"                        178
-biotype     136    HA      "Tyrosine"                         85
-biotype     137    CB      "Tyrosine"                         94
-biotype     138    HB      "Tyrosine"                         85
-biotype     139    CG      "Tyrosine"                         90
-biotype     140    CD      "Tyrosine"                         90
-biotype     141    HD      "Tyrosine"                         91
-biotype     142    CE      "Tyrosine"                         90
-biotype     143    HE      "Tyrosine"                         91
-biotype     144    CZ      "Tyrosine"                        108
-biotype     145    OH      "Tyrosine"                        109
-biotype     146    HH      "Tyrosine"                        110
-biotype     147    N       "Tyrosine (O-)"                    -1
-biotype     148    CA      "Tyrosine (O-)"                    -1
-biotype     149    C       "Tyrosine (O-)"                    -1
-biotype     150    HN      "Tyrosine (O-)"                    -1
-biotype     151    O       "Tyrosine (O-)"                    -1
-biotype     152    HA      "Tyrosine (O-)"                    -1
-biotype     153    CB      "Tyrosine (O-)"                    -1
-biotype     154    HB      "Tyrosine (O-)"                    -1
-biotype     155    CG      "Tyrosine (O-)"                    -1
-biotype     156    CD      "Tyrosine (O-)"                    -1
-biotype     157    HD      "Tyrosine (O-)"                    -1
-biotype     158    CE      "Tyrosine (O-)"                    -1
-biotype     159    HE      "Tyrosine (O-)"                    -1
-biotype     160    CZ      "Tyrosine (O-)"                    -1
-biotype     161    OH      "Tyrosine (O-)"                    -1
-biotype     162    N       "Tryptophan"                      180
-biotype     163    CA      "Tryptophan"                      166
-biotype     164    C       "Tryptophan"                      177
-biotype     165    HN      "Tryptophan"                      183
-biotype     166    O       "Tryptophan"                      178
-biotype     167    HA      "Tryptophan"                       85
-biotype     168    CB      "Tryptophan"                       81
-biotype     169    HB      "Tryptophan"                       85
-biotype     170    CG      "Tryptophan"                      441
-biotype     171    CD1     "Tryptophan"                      455
-biotype     172    HD1     "Tryptophan"                       91
-biotype     173    CD2     "Tryptophan"                      442
-biotype     174    NE1     "Tryptophan"                      444
-biotype     175    HE1     "Tryptophan"                      445
-biotype     176    CE2     "Tryptophan"                      443
-biotype     177    CE3     "Tryptophan"                       90
-biotype     178    HE3     "Tryptophan"                       91
-biotype     179    CZ2     "Tryptophan"                       90
-biotype     180    HZ2     "Tryptophan"                       91
-biotype     181    CZ3     "Tryptophan"                       90
-biotype     182    HZ3     "Tryptophan"                       91
-biotype     183    CH2     "Tryptophan"                       90
-biotype     184    HH2     "Tryptophan"                       91
-biotype     185    N       "Histidine (+)"                   180
-biotype     186    CA      "Histidine (+)"                   166
-biotype     187    C       "Histidine (+)"                   177
-biotype     188    HN      "Histidine (+)"                   183
-biotype     189    O       "Histidine (+)"                   178
-biotype     190    HA      "Histidine (+)"                    85
-biotype     191    CB      "Histidine (+)"                   446
-biotype     192    HB      "Histidine (+)"                    85
-biotype     193    CG      "Histidine (+)"                   451
-biotype     194    ND1     "Histidine (+)"                   453
-biotype     195    HD1     "Histidine (+)"                   454
-biotype     196    CD2     "Histidine (+)"                   451
-biotype     197    HD2     "Histidine (+)"                    91
-biotype     198    CE1     "Histidine (+)"                   450
-biotype     199    HE1     "Histidine (+)"                    91
-biotype     200    NE2     "Histidine (+)"                   453
-biotype     201    HE2     "Histidine (+)"                   454
-biotype     202    N       "Histidine (HD)"                  180
-biotype     203    CA      "Histidine (HD)"                  166
-biotype     204    C       "Histidine (HD)"                  177
-biotype     205    HN      "Histidine (HD)"                  183
-biotype     206    O       "Histidine (HD)"                  178
-biotype     207    HA      "Histidine (HD)"                   85
-biotype     208    CB      "Histidine (HD)"                  446
-biotype     209    HB      "Histidine (HD)"                   85
-biotype     210    CG      "Histidine (HD)"                  449
-biotype     211    ND1     "Histidine (HD)"                  444
-biotype     212    HD1     "Histidine (HD)"                  445
-biotype     213    CD2     "Histidine (HD)"                  448
-biotype     214    HD2     "Histidine (HD)"                   91
-biotype     215    CE1     "Histidine (HD)"                  447
-biotype     216    HE1     "Histidine (HD)"                   91
-biotype     217    NE2     "Histidine (HD)"                  452
-biotype     218    N       "Histidine (HE)"                  180
-biotype     219    CA      "Histidine (HE)"                  166
-biotype     220    C       "Histidine (HE)"                  177
-biotype     221    HN      "Histidine (HE)"                  183
-biotype     222    O       "Histidine (HE)"                  178
-biotype     223    HA      "Histidine (HE)"                   85
-biotype     224    CB      "Histidine (HE)"                  446
-biotype     225    HB      "Histidine (HE)"                   85
-biotype     226    CG      "Histidine (HE)"                  448
-biotype     227    ND1     "Histidine (HE)"                  452
-biotype     228    CD2     "Histidine (HE)"                  449
-biotype     229    HD2     "Histidine (HE)"                   91
-biotype     230    CE1     "Histidine (HE)"                  447
-biotype     231    HE1     "Histidine (HE)"                   91
-biotype     232    NE2     "Histidine (HE)"                  444
-biotype     233    HE2     "Histidine (HE)"                  445
-biotype     234    N       "Aspartic Acid"                   180
-biotype     235    CA      "Aspartic Acid"                   166
-biotype     236    C       "Aspartic Acid"                   177
-biotype     237    HN      "Aspartic Acid"                   183
-biotype     238    O       "Aspartic Acid"                   178
-biotype     239    HA      "Aspartic Acid"                    85
-biotype     240    CB      "Aspartic Acid"                   216
-biotype     241    HB      "Aspartic Acid"                    85
-biotype     242    CG      "Aspartic Acid"                   213
-biotype     243    OD      "Aspartic Acid"                   214
-biotype     244    N       "Aspartic Acid (COOH)"             -1
-biotype     245    CA      "Aspartic Acid (COOH)"             -1
-biotype     246    C       "Aspartic Acid (COOH)"             -1
-biotype     247    HN      "Aspartic Acid (COOH)"             -1
-biotype     248    O       "Aspartic Acid (COOH)"             -1
-biotype     249    HA      "Aspartic Acid (COOH)"             -1
-biotype     250    CB      "Aspartic Acid (COOH)"             -1
-biotype     251    HB      "Aspartic Acid (COOH)"             -1
-biotype     252    CG      "Aspartic Acid (COOH)"             -1
-biotype     253    OD1     "Aspartic Acid (COOH)"             -1
-biotype     254    OD2     "Aspartic Acid (COOH)"             -1
-biotype     255    HD2     "Aspartic Acid (COOH)"             -1
-biotype     256    N       "Asparagine"                      180
-biotype     257    CA      "Asparagine"                      166
-biotype     258    C       "Asparagine"                      177
-biotype     259    HN      "Asparagine"                      183
-biotype     260    O       "Asparagine"                      178
-biotype     261    HA      "Asparagine"                       85
-biotype     262    CB      "Asparagine"                       81
-biotype     263    HB      "Asparagine"                       85
-biotype     264    CG      "Asparagine"                      177
-biotype     265    OD1     "Asparagine"                      178
-biotype     266    ND2     "Asparagine"                      179
-biotype     267    HD2     "Asparagine"                      182
-biotype     268    N       "Glutamic Acid"                   180
-biotype     269    CA      "Glutamic Acid"                   166
-biotype     270    C       "Glutamic Acid"                   177
-biotype     271    HN      "Glutamic Acid"                   183
-biotype     272    O       "Glutamic Acid"                   178
-biotype     273    HA      "Glutamic Acid"                    85
-biotype     274    CB      "Glutamic Acid"                    81
-biotype     275    HB      "Glutamic Acid"                    85
-biotype     276    CG      "Glutamic Acid"                   216
-biotype     277    HG      "Glutamic Acid"                    85
-biotype     278    CD      "Glutamic Acid"                   213
-biotype     279    OE      "Glutamic Acid"                   214
-biotype     280    N       "Glutamic Acid (COOH)"             -1
-biotype     281    CA      "Glutamic Acid (COOH)"             -1
-biotype     282    C       "Glutamic Acid (COOH)"             -1
-biotype     283    HN      "Glutamic Acid (COOH)"             -1
-biotype     284    O       "Glutamic Acid (COOH)"             -1
-biotype     285    HA      "Glutamic Acid (COOH)"             -1
-biotype     286    CB      "Glutamic Acid (COOH)"             -1
-biotype     287    HB      "Glutamic Acid (COOH)"             -1
-biotype     288    CG      "Glutamic Acid (COOH)"             -1
-biotype     289    HG      "Glutamic Acid (COOH)"             -1
-biotype     290    CD      "Glutamic Acid (COOH)"             -1
-biotype     291    OE1     "Glutamic Acid (COOH)"             -1
-biotype     292    OE2     "Glutamic Acid (COOH)"             -1
-biotype     293    HE2     "Glutamic Acid (COOH)"             -1
-biotype     294    N       "Glutamine"                       180
-biotype     295    CA      "Glutamine"                       166
-biotype     296    C       "Glutamine"                       177
-biotype     297    HN      "Glutamine"                       183
-biotype     298    O       "Glutamine"                       178
-biotype     299    HA      "Glutamine"                        85
-biotype     300    CB      "Glutamine"                        81
-biotype     301    HB      "Glutamine"                        85
-biotype     302    CG      "Glutamine"                        81
-biotype     303    HG      "Glutamine"                        85
-biotype     304    CD      "Glutamine"                       177
-biotype     305    OE1     "Glutamine"                       178
-biotype     306    NE2     "Glutamine"                       179
-biotype     307    HE2     "Glutamine"                       182
-biotype     308    N       "Methionine"                      180
-biotype     309    CA      "Methionine"                      166
-biotype     310    C       "Methionine"                      177
-biotype     311    HN      "Methionine"                      183
-biotype     312    O       "Methionine"                      178
-biotype     313    HA      "Methionine"                       85
-biotype     314    CB      "Methionine"                       81
-biotype     315    HB      "Methionine"                       85
-biotype     316    CG      "Methionine"                      152
-biotype     317    HG      "Methionine"                       85
-biotype     318    SD      "Methionine"                      144
-biotype     319    CE      "Methionine"                      151
-biotype     320    HE      "Methionine"                       85
-biotype     321    N       "Lysine"                          180
-biotype     322    CA      "Lysine"                          166
-biotype     323    C       "Lysine"                          177
-biotype     324    HN      "Lysine"                          183
-biotype     325    O       "Lysine"                          178
-biotype     326    HA      "Lysine"                           85
-biotype     327    CB      "Lysine"                           81
-biotype     328    HB      "Lysine"                           85
-biotype     329    CG      "Lysine"                           81
-biotype     330    HG      "Lysine"                           85
-biotype     331    CD      "Lysine"                           81
-biotype     332    HD      "Lysine"                           85
-biotype     333    CE      "Lysine"                          235
-biotype     334    HE      "Lysine"                           85
-biotype     335    NZ      "Lysine"                          230
-biotype     336    HZ      "Lysine"                          233
-biotype     337    N       "Lysine (NH2)"                     -1
-biotype     338    CA      "Lysine (NH2)"                     -1
-biotype     339    C       "Lysine (NH2)"                     -1
-biotype     340    HN      "Lysine (NH2)"                     -1
-biotype     341    O       "Lysine (NH2)"                     -1
-biotype     342    HA      "Lysine (NH2)"                     -1
-biotype     343    CB      "Lysine (NH2)"                     -1
-biotype     344    HB      "Lysine (NH2)"                     -1
-biotype     345    CG      "Lysine (NH2)"                     -1
-biotype     346    HG      "Lysine (NH2)"                     -1
-biotype     347    CD      "Lysine (NH2)"                     -1
-biotype     348    HD      "Lysine (NH2)"                     -1
-biotype     349    CE      "Lysine (NH2)"                     -1
-biotype     350    HE      "Lysine (NH2)"                     -1
-biotype     351    NZ      "Lysine (NH2)"                     -1
-biotype     352    HZ      "Lysine (NH2)"                     -1
-biotype     353    N       "Arginine"                        180
-biotype     354    CA      "Arginine"                        166
-biotype     355    C       "Arginine"                        177
-biotype     356    HN      "Arginine"                        183
-biotype     357    O       "Arginine"                        178
-biotype     358    HA      "Arginine"                         85
-biotype     359    CB      "Arginine"                         81
-biotype     360    HB      "Arginine"                         85
-biotype     361    CG      "Arginine"                        251
-biotype     362    HG      "Arginine"                         85
-biotype     363    CD      "Arginine"                        250
-biotype     364    HD      "Arginine"                         85
-biotype     365    NE      "Arginine"                        246
-biotype     366    HE      "Arginine"                        247
-biotype     367    CZ      "Arginine"                        245
-biotype     368    NH      "Arginine"                        243
-biotype     369    HH      "Arginine"                        244
-biotype     370    N       "Ornithine"                       180
-biotype     371    CA      "Ornithine"                       166
-biotype     372    C       "Ornithine"                       177
-biotype     373    HN      "Ornithine"                       183
-biotype     374    O       "Ornithine"                       178
-biotype     375    HA      "Ornithine"                        85
-biotype     376    CB      "Ornithine"                        81
-biotype     377    HB      "Ornithine"                        85
-biotype     378    CG      "Ornithine"                        81
-biotype     379    HG      "Ornithine"                        85
-biotype     380    CD      "Ornithine"                       235
-biotype     381    HD      "Ornithine"                        85
-biotype     382    NE      "Ornithine"                       230
-biotype     383    HE      "Ornithine"                       233
-biotype     384    N       "MethylAlanine (AIB)"             180
-biotype     385    CA      "MethylAlanine (AIB)"             167
-biotype     386    C       "MethylAlanine (AIB)"             177
-biotype     387    HN      "MethylAlanine (AIB)"             183
-biotype     388    O       "MethylAlanine (AIB)"             178
-biotype     389    CB      "MethylAlanine (AIB)"              80
-biotype     390    HB      "MethylAlanine (AIB)"              85
-biotype     391    N       "Pyroglutamic Acid"               180
-biotype     392    CA      "Pyroglutamic Acid"               166
-biotype     393    C       "Pyroglutamic Acid"               177
-biotype     394    HN      "Pyroglutamic Acid"               183
-biotype     395    O       "Pyroglutamic Acid"               178
-biotype     396    HA      "Pyroglutamic Acid"                85
-biotype     397    CB      "Pyroglutamic Acid"                81
-biotype     398    HB      "Pyroglutamic Acid"                85
-biotype     399    CG      "Pyroglutamic Acid"               216
-biotype     400    HG      "Pyroglutamic Acid"                85
-biotype     401    CD      "Pyroglutamic Acid"               177
-biotype     402    OE      "Pyroglutamic Acid"               178
-biotype     403    N       "N-Terminal GLY"                  230
-biotype     404    CA      "N-Terminal GLY"                  235
-biotype     405    C       "N-Terminal GLY"                  177
-biotype     406    HN      "N-Terminal GLY"                  233
-biotype     407    O       "N-Terminal GLY"                  178
-biotype     408    HA      "N-Terminal GLY"                   85
-biotype     409    N       "N-Terminal ALA"                  230
-biotype     410    CA      "N-Terminal ALA"                  236
-biotype     411    C       "N-Terminal ALA"                  177
-biotype     412    HN      "N-Terminal ALA"                  233
-biotype     413    O       "N-Terminal ALA"                  178
-biotype     414    HA      "N-Terminal ALA"                   85
-biotype     415    N       "N-Terminal VAL"                  230
-biotype     416    CA      "N-Terminal VAL"                  236
-biotype     417    C       "N-Terminal VAL"                  177
-biotype     418    HN      "N-Terminal VAL"                  233
-biotype     419    O       "N-Terminal VAL"                  178
-biotype     420    HA      "N-Terminal VAL"                   85
-biotype     421    N       "N-Terminal LEU"                  230
-biotype     422    CA      "N-Terminal LEU"                  236
-biotype     423    C       "N-Terminal LEU"                  177
-biotype     424    HN      "N-Terminal LEU"                  233
-biotype     425    O       "N-Terminal LEU"                  178
-biotype     426    HA      "N-Terminal LEU"                   85
-biotype     427    N       "N-Terminal ILE"                  230
-biotype     428    CA      "N-Terminal ILE"                  236
-biotype     429    C       "N-Terminal ILE"                  177
-biotype     430    HN      "N-Terminal ILE"                  233
-biotype     431    O       "N-Terminal ILE"                  178
-biotype     432    HA      "N-Terminal ILE"                   85
-biotype     433    N       "N-Terminal SER"                  230
-biotype     434    CA      "N-Terminal SER"                  236
-biotype     435    C       "N-Terminal SER"                  177
-biotype     436    HN      "N-Terminal SER"                  233
-biotype     437    O       "N-Terminal SER"                  178
-biotype     438    HA      "N-Terminal SER"                   85
-biotype     439    N       "N-Terminal THR"                  230
-biotype     440    CA      "N-Terminal THR"                  236
-biotype     441    C       "N-Terminal THR"                  177
-biotype     442    HN      "N-Terminal THR"                  233
-biotype     443    O       "N-Terminal THR"                  178
-biotype     444    HA      "N-Terminal THR"                   85
-biotype     445    N       "N-Terminal CYS (SH)"             230
-biotype     446    CA      "N-Terminal CYS (SH)"             236
-biotype     447    C       "N-Terminal CYS (SH)"             177
-biotype     448    HN      "N-Terminal CYS (SH)"             233
-biotype     449    O       "N-Terminal CYS (SH)"             178
-biotype     450    HA      "N-Terminal CYS (SH)"              85
-biotype     451    N       "N-Terminal CYX (SS)"             230
-biotype     452    CA      "N-Terminal CYX (SS)"             236
-biotype     453    C       "N-Terminal CYX (SS)"             177
-biotype     454    HN      "N-Terminal CYX (SS)"             233
-biotype     455    O       "N-Terminal CYX (SS)"             178
-biotype     456    HA      "N-Terminal CYX (SS)"              85
-biotype     457    N       "N-Terminal CYD (S-)"              -1
-biotype     458    CA      "N-Terminal CYD (S-)"              -1
-biotype     459    C       "N-Terminal CYD (S-)"              -1
-biotype     460    HN      "N-Terminal CYD (S-)"              -1
-biotype     461    O       "N-Terminal CYD (S-)"              -1
-biotype     462    HA      "N-Terminal CYD (S-)"              -1
-biotype     463    N       "N-Terminal PRO"                  252
-biotype     464    CA      "N-Terminal PRO"                  238
-biotype     465    C       "N-Terminal PRO"                  177
-biotype     466    HN      "N-Terminal PRO"                  253
-biotype     467    O       "N-Terminal PRO"                  178
-biotype     468    HA      "N-Terminal PRO"                   85
-biotype     469    CD      "N-Terminal PRO"                  239
-biotype     470    HD      "N-Terminal PRO"                   85
-biotype     471    N       "N-Terminal PHE"                  230
-biotype     472    CA      "N-Terminal PHE"                  236
-biotype     473    C       "N-Terminal PHE"                  177
-biotype     474    HN      "N-Terminal PHE"                  233
-biotype     475    O       "N-Terminal PHE"                  178
-biotype     476    HA      "N-Terminal PHE"                   85
-biotype     477    N       "N-Terminal TYR"                  230
-biotype     478    CA      "N-Terminal TYR"                  236
-biotype     479    C       "N-Terminal TYR"                  177
-biotype     480    HN      "N-Terminal TYR"                  233
-biotype     481    O       "N-Terminal TYR"                  178
-biotype     482    HA      "N-Terminal TYR"                   85
-biotype     483    N       "N-Terminal TYD (O-)"              -1
-biotype     484    CA      "N-Terminal TYD (O-)"              -1
-biotype     485    C       "N-Terminal TYD (O-)"              -1
-biotype     486    HN      "N-Terminal TYD (O-)"              -1
-biotype     487    O       "N-Terminal TYD (O-)"              -1
-biotype     488    HA      "N-Terminal TYD (O-)"              -1
-biotype     489    N       "N-Terminal TRP"                  230
-biotype     490    CA      "N-Terminal TRP"                  236
-biotype     491    C       "N-Terminal TRP"                  177
-biotype     492    HN      "N-Terminal TRP"                  233
-biotype     493    O       "N-Terminal TRP"                  178
-biotype     494    HA      "N-Terminal TRP"                   85
-biotype     495    N       "N-Terminal HIS (+)"              230
-biotype     496    CA      "N-Terminal HIS (+)"              236
-biotype     497    C       "N-Terminal HIS (+)"              177
-biotype     498    HN      "N-Terminal HIS (+)"              233
-biotype     499    O       "N-Terminal HIS (+)"              178
-biotype     500    HA      "N-Terminal HIS (+)"               85
-biotype     501    N       "N-Terminal HIS (HD)"             230
-biotype     502    CA      "N-Terminal HIS (HD)"             236
-biotype     503    C       "N-Terminal HIS (HD)"             177
-biotype     504    HN      "N-Terminal HIS (HD)"             233
-biotype     505    O       "N-Terminal HIS (HD)"             178
-biotype     506    HA      "N-Terminal HIS (HD)"              85
-biotype     507    N       "N-Terminal HIS (HE)"             230
-biotype     508    CA      "N-Terminal HIS (HE)"             236
-biotype     509    C       "N-Terminal HIS (HE)"             177
-biotype     510    HN      "N-Terminal HIS (HE)"             233
-biotype     511    O       "N-Terminal HIS (HE)"             178
-biotype     512    HA      "N-Terminal HIS (HE)"              85
-biotype     513    N       "N-Terminal ASP"                  230
-biotype     514    CA      "N-Terminal ASP"                  236
-biotype     515    C       "N-Terminal ASP"                  177
-biotype     516    HN      "N-Terminal ASP"                  233
-biotype     517    O       "N-Terminal ASP"                  178
-biotype     518    HA      "N-Terminal ASP"                   85
-biotype     519    N       "N-Terminal ASH (COOH)"            -1
-biotype     520    CA      "N-Terminal ASH (COOH)"            -1
-biotype     521    C       "N-Terminal ASH (COOH)"            -1
-biotype     522    HN      "N-Terminal ASH (COOH)"            -1
-biotype     523    O       "N-Terminal ASH (COOH)"            -1
-biotype     524    HA      "N-Terminal ASH (COOH)"            -1
-biotype     525    N       "N-Terminal ASN"                  230
-biotype     526    CA      "N-Terminal ASN"                  236
-biotype     527    C       "N-Terminal ASN"                  177
-biotype     528    HN      "N-Terminal ASN"                  233
-biotype     529    O       "N-Terminal ASN"                  178
-biotype     530    HA      "N-Terminal ASN"                   85
-biotype     531    N       "N-Terminal GLU"                  230
-biotype     532    CA      "N-Terminal GLU"                  236
-biotype     533    C       "N-Terminal GLU"                  177
-biotype     534    HN      "N-Terminal GLU"                  233
-biotype     535    O       "N-Terminal GLU"                  178
-biotype     536    HA      "N-Terminal GLU"                   85
-biotype     537    N       "N-Terminal GLH (COOH)"            -1
-biotype     538    CA      "N-Terminal GLH (COOH)"            -1
-biotype     539    C       "N-Terminal GLH (COOH)"            -1
-biotype     540    HN      "N-Terminal GLH (COOH)"            -1
-biotype     541    O       "N-Terminal GLH (COOH)"            -1
-biotype     542    HA      "N-Terminal GLH (COOH)"            -1
-biotype     543    N       "N-Terminal GLN"                  230
-biotype     544    CA      "N-Terminal GLN"                  236
-biotype     545    C       "N-Terminal GLN"                  177
-biotype     546    HN      "N-Terminal GLN"                  233
-biotype     547    O       "N-Terminal GLN"                  178
-biotype     548    HA      "N-Terminal GLN"                   85
-biotype     549    N       "N-Terminal MET"                  230
-biotype     550    CA      "N-Terminal MET"                  236
-biotype     551    C       "N-Terminal MET"                  177
-biotype     552    HN      "N-Terminal MET"                  233
-biotype     553    O       "N-Terminal MET"                  178
-biotype     554    HA      "N-Terminal MET"                   85
-biotype     555    N       "N-Terminal LYS"                  230
-biotype     556    CA      "N-Terminal LYS"                  236
-biotype     557    C       "N-Terminal LYS"                  177
-biotype     558    HN      "N-Terminal LYS"                  233
-biotype     559    O       "N-Terminal LYS"                  178
-biotype     560    HA      "N-Terminal LYS"                   85
-biotype     561    N       "N-Terminal LYD (NH2)"             -1
-biotype     562    CA      "N-Terminal LYD (NH2)"             -1
-biotype     563    C       "N-Terminal LYD (NH2)"             -1
-biotype     564    HN      "N-Terminal LYD (NH2)"             -1
-biotype     565    O       "N-Terminal LYD (NH2)"             -1
-biotype     566    HA      "N-Terminal LYD (NH2)"             -1
-biotype     567    N       "N-Terminal ARG"                  230
-biotype     568    CA      "N-Terminal ARG"                  236
-biotype     569    C       "N-Terminal ARG"                  177
-biotype     570    HN      "N-Terminal ARG"                  233
-biotype     571    O       "N-Terminal ARG"                  178
-biotype     572    HA      "N-Terminal ARG"                   85
-biotype     573    N       "N-Terminal ORN"                  230
-biotype     574    CA      "N-Terminal ORN"                  236
-biotype     575    C       "N-Terminal ORN"                  177
-biotype     576    HN      "N-Terminal ORN"                  233
-biotype     577    O       "N-Terminal ORN"                  178
-biotype     578    HA      "N-Terminal ORN"                   85
-biotype     579    N       "N-Terminal AIB"                  230
-biotype     580    CA      "N-Terminal AIB"                  237
-biotype     581    C       "N-Terminal AIB"                  177
-biotype     582    HN      "N-Terminal AIB"                  233
-biotype     583    O       "N-Terminal AIB"                  178
-biotype     584    N       "C-Terminal GLY"                  180
-biotype     585    CA      "C-Terminal GLY"                  226
-biotype     586    C       "C-Terminal GLY"                  213
-biotype     587    HN      "C-Terminal GLY"                  183
-biotype     588    OXT     "C-Terminal GLY"                  214
-biotype     589    HA      "C-Terminal GLY"                   85
-biotype     590    N       "C-Terminal ALA"                  180
-biotype     591    CA      "C-Terminal ALA"                  225
-biotype     592    C       "C-Terminal ALA"                  213
-biotype     593    HN      "C-Terminal ALA"                  183
-biotype     594    OXT     "C-Terminal ALA"                  214
-biotype     595    HA      "C-Terminal ALA"                   85
-biotype     596    N       "C-Terminal VAL"                  180
-biotype     597    CA      "C-Terminal VAL"                  225
-biotype     598    C       "C-Terminal VAL"                  213
-biotype     599    HN      "C-Terminal VAL"                  183
-biotype     600    OXT     "C-Terminal VAL"                  214
-biotype     601    HA      "C-Terminal VAL"                   85
-biotype     602    N       "C-Terminal LEU"                  180
-biotype     603    CA      "C-Terminal LEU"                  225
-biotype     604    C       "C-Terminal LEU"                  213
-biotype     605    HN      "C-Terminal LEU"                  183
-biotype     606    OXT     "C-Terminal LEU"                  214
-biotype     607    HA      "C-Terminal LEU"                   85
-biotype     608    N       "C-Terminal ILE"                  180
-biotype     609    CA      "C-Terminal ILE"                  225
-biotype     610    C       "C-Terminal ILE"                  213
-biotype     611    HN      "C-Terminal ILE"                  183
-biotype     612    OXT     "C-Terminal ILE"                  214
-biotype     613    HA      "C-Terminal ILE"                   85
-biotype     614    N       "C-Terminal SER"                  180
-biotype     615    CA      "C-Terminal SER"                  225
-biotype     616    C       "C-Terminal SER"                  213
-biotype     617    HN      "C-Terminal SER"                  183
-biotype     618    OXT     "C-Terminal SER"                  214
-biotype     619    HA      "C-Terminal SER"                   85
-biotype     620    N       "C-Terminal THR"                  180
-biotype     621    CA      "C-Terminal THR"                  225
-biotype     622    C       "C-Terminal THR"                  213
-biotype     623    HN      "C-Terminal THR"                  183
-biotype     624    OXT     "C-Terminal THR"                  214
-biotype     625    HA      "C-Terminal THR"                   85
-biotype     626    N       "C-Terminal CYS (SH)"             180
-biotype     627    CA      "C-Terminal CYS (SH)"             225
-biotype     628    C       "C-Terminal CYS (SH)"             213
-biotype     629    HN      "C-Terminal CYS (SH)"             183
-biotype     630    OXT     "C-Terminal CYS (SH)"             214
-biotype     631    HA      "C-Terminal CYS (SH)"              85
-biotype     632    N       "C-Terminal CYX (SS)"             180
-biotype     633    CA      "C-Terminal CYX (SS)"             225
-biotype     634    C       "C-Terminal CYX (SS)"             213
-biotype     635    HN      "C-Terminal CYX (SS)"             183
-biotype     636    OXT     "C-Terminal CYX (SS)"             214
-biotype     637    HA      "C-Terminal CYX (SS)"              85
-biotype     638    N       "C-Terminal CYD (S-)"              -1
-biotype     639    CA      "C-Terminal CYD (S-)"              -1
-biotype     640    C       "C-Terminal CYD (S-)"              -1
-biotype     641    HN      "C-Terminal CYD (S-)"              -1
-biotype     642    OXT     "C-Terminal CYD (S-)"              -1
-biotype     643    HA      "C-Terminal CYD (S-)"              -1
-biotype     644    N       "C-Terminal PRO"                  181
-biotype     645    CA      "C-Terminal PRO"                  228
-biotype     646    C       "C-Terminal PRO"                  213
-biotype     647    OXT     "C-Terminal PRO"                  214
-biotype     648    HA      "C-Terminal PRO"                   85
-biotype     649    N       "C-Terminal PHE"                  180
-biotype     650    CA      "C-Terminal PHE"                  225
-biotype     651    C       "C-Terminal PHE"                  213
-biotype     652    HN      "C-Terminal PHE"                  183
-biotype     653    OXT     "C-Terminal PHE"                  214
-biotype     654    HA      "C-Terminal PHE"                   85
-biotype     655    N       "C-Terminal TYR"                  180
-biotype     656    CA      "C-Terminal TYR"                  225
-biotype     657    C       "C-Terminal TYR"                  213
-biotype     658    HN      "C-Terminal TYR"                  183
-biotype     659    OXT     "C-Terminal TYR"                  214
-biotype     660    HA      "C-Terminal TYR"                   85
-biotype     661    N       "C-Terminal TYD (O-)"              -1
-biotype     662    CA      "C-Terminal TYD (O-)"              -1
-biotype     663    C       "C-Terminal TYD (O-)"              -1
-biotype     664    HN      "C-Terminal TYD (O-)"              -1
-biotype     665    OXT     "C-Terminal TYD (O-)"              -1
-biotype     666    HA      "C-Terminal TYD (O-)"              -1
-biotype     667    N       "C-Terminal TRP"                  180
-biotype     668    CA      "C-Terminal TRP"                  225
-biotype     669    C       "C-Terminal TRP"                  213
-biotype     670    HN      "C-Terminal TRP"                  183
-biotype     671    OXT     "C-Terminal TRP"                  214
-biotype     672    HA      "C-Terminal TRP"                   85
-biotype     673    N       "C-Terminal HIS (+)"              180
-biotype     674    CA      "C-Terminal HIS (+)"              225
-biotype     675    C       "C-Terminal HIS (+)"              213
-biotype     676    HN      "C-Terminal HIS (+)"              183
-biotype     677    OXT     "C-Terminal HIS (+)"              214
-biotype     678    HA      "C-Terminal HIS (+)"               85
-biotype     679    N       "C-Terminal HIS (HD)"             180
-biotype     680    CA      "C-Terminal HIS (HD)"             225
-biotype     681    C       "C-Terminal HIS (HD)"             213
-biotype     682    HN      "C-Terminal HIS (HD)"             183
-biotype     683    OXT     "C-Terminal HIS (HD)"             214
-biotype     684    HA      "C-Terminal HIS (HD)"              85
-biotype     685    N       "C-Terminal HIS (HE)"             180
-biotype     686    CA      "C-Terminal HIS (HE)"             225
-biotype     687    C       "C-Terminal HIS (HE)"             213
-biotype     688    HN      "C-Terminal HIS (HE)"             183
-biotype     689    OXT     "C-Terminal HIS (HE)"             214
-biotype     690    HA      "C-Terminal HIS (HE)"              85
-biotype     691    N       "C-Terminal ASP"                  180
-biotype     692    CA      "C-Terminal ASP"                  225
-biotype     693    C       "C-Terminal ASP"                  213
-biotype     694    HN      "C-Terminal ASP"                  183
-biotype     695    OXT     "C-Terminal ASP"                  214
-biotype     696    HA      "C-Terminal ASP"                   85
-biotype     697    N       "C-Terminal ASH (COOH)"            -1
-biotype     698    CA      "C-Terminal ASH (COOH)"            -1
-biotype     699    C       "C-Terminal ASH (COOH)"            -1
-biotype     700    HN      "C-Terminal ASH (COOH)"            -1
-biotype     701    OXT     "C-Terminal ASH (COOH)"            -1
-biotype     702    HA      "C-Terminal ASH (COOH)"            -1
-biotype     703    N       "C-Terminal ASN"                  180
-biotype     704    CA      "C-Terminal ASN"                  225
-biotype     705    C       "C-Terminal ASN"                  213
-biotype     706    HN      "C-Terminal ASN"                  183
-biotype     707    OXT     "C-Terminal ASN"                  214
-biotype     708    HA      "C-Terminal ASN"                   85
-biotype     709    N       "C-Terminal GLU"                  180
-biotype     710    CA      "C-Terminal GLU"                  225
-biotype     711    C       "C-Terminal GLU"                  213
-biotype     712    HN      "C-Terminal GLU"                  183
-biotype     713    OXT     "C-Terminal GLU"                  214
-biotype     714    HA      "C-Terminal GLU"                   85
-biotype     715    N       "C-Terminal GLH (COOH)"            -1
-biotype     716    CA      "C-Terminal GLH (COOH)"            -1
-biotype     717    C       "C-Terminal GLH (COOH)"            -1
-biotype     718    HN      "C-Terminal GLH (COOH)"            -1
-biotype     719    OXT     "C-Terminal GLH (COOH)"            -1
-biotype     720    HA      "C-Terminal GLH (COOH)"            -1
-biotype     721    N       "C-Terminal GLN"                  180
-biotype     722    CA      "C-Terminal GLN"                  225
-biotype     723    C       "C-Terminal GLN"                  213
-biotype     724    HN      "C-Terminal GLN"                  183
-biotype     725    OXT     "C-Terminal GLN"                  214
-biotype     726    HA      "C-Terminal GLN"                   85
-biotype     727    N       "C-Terminal MET"                  180
-biotype     728    CA      "C-Terminal MET"                  225
-biotype     729    C       "C-Terminal MET"                  213
-biotype     730    HN      "C-Terminal MET"                  183
-biotype     731    OXT     "C-Terminal MET"                  214
-biotype     732    HA      "C-Terminal MET"                   85
-biotype     733    N       "C-Terminal LYS"                  180
-biotype     734    CA      "C-Terminal LYS"                  225
-biotype     735    C       "C-Terminal LYS"                  213
-biotype     736    HN      "C-Terminal LYS"                  183
-biotype     737    OXT     "C-Terminal LYS"                  214
-biotype     738    HA      "C-Terminal LYS"                   85
-biotype     739    N       "C-Terminal LYD (NH2)"             -1
-biotype     740    CA      "C-Terminal LYD (NH2)"             -1
-biotype     741    C       "C-Terminal LYD (NH2)"             -1
-biotype     742    HN      "C-Terminal LYD (NH2)"             -1
-biotype     743    OXT     "C-Terminal LYD (NH2)"             -1
-biotype     744    HA      "C-Terminal LYD (NH2)"             -1
-biotype     745    N       "C-Terminal ARG"                  180
-biotype     746    CA      "C-Terminal ARG"                  225
-biotype     747    C       "C-Terminal ARG"                  213
-biotype     748    HN      "C-Terminal ARG"                  183
-biotype     749    OXT     "C-Terminal ARG"                  214
-biotype     750    HA      "C-Terminal ARG"                   85
-biotype     751    N       "C-Terminal ORN"                  180
-biotype     752    CA      "C-Terminal ORN"                  225
-biotype     753    C       "C-Terminal ORN"                  213
-biotype     754    HN      "C-Terminal ORN"                  183
-biotype     755    OXT     "C-Terminal ORN"                  214
-biotype     756    HA      "C-Terminal ORN"                   85
-biotype     757    N       "C-Terminal AIB"                  180
-biotype     758    CA      "C-Terminal AIB"                  227
-biotype     759    C       "C-Terminal AIB"                  213
-biotype     760    HN      "C-Terminal AIB"                  183
-biotype     761    OXT     "C-Terminal AIB"                  214
-biotype     762    N       "Deprotonated N-Terminus"          -1
-biotype     763    H       "Deprotonated N-Terminus"          -1
-biotype     764    C       "Formyl N-Terminus"               177
-biotype     765    H       "Formyl N-Terminus"               221
-biotype     766    O       "Formyl N-Terminus"               178
-biotype     767    CH3     "Acetyl N-Terminus"                80
-biotype     768    H       "Acetyl N-Terminus"                85
-biotype     769    C       "Acetyl N-Terminus"               177
-biotype     770    O       "Acetyl N-Terminus"               178
-biotype     771    C       "Protonated C-Terminus"            -1
-biotype     772    O       "Protonated C-Terminus"            -1
-biotype     773    OH      "Protonated C-Terminus"            -1
-biotype     774    HO      "Protonated C-Terminus"            -1
-biotype     775    N       "Amide C-Terminus"                179
-biotype     776    HN      "Amide C-Terminus"                182
-biotype     777    N       "N-MeAmide C-Terminus"            180
-biotype     778    HN      "N-MeAmide C-Terminus"            183
-biotype     779    CH3     "N-MeAmide C-Terminus"            184
-biotype     780    H       "N-MeAmide C-Terminus"             85
-biotype    2001    O       "Water"                            63
-biotype    2002    H       "Water"                            64
-biotype    2003    NA      "Sodium Ion"                       -1
-biotype    2004    K       "Potassium Ion"                    -1
-biotype    2005    MG      "Magnesium Ion"                    -1
-biotype    2006    CA      "Calcium Ion"                      -1
-biotype    2007    CL      "Chloride Ion"                     -1
diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/moltemplate_files/system.lt
deleted file mode 100644
index 9f577532e2..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/moltemplate_files/system.lt
+++ /dev/null
@@ -1,19 +0,0 @@
-import "ethylene.lt"  # <- defines the "Ethylene" molecule type.
-
-
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  70.00  xlo xhi
-   0.0  70.00  ylo yhi
-   0.0  70.00  zlo zhi
-}
-
-
-# The next command generates a cubic lattice with 10.0 Angstroms spacing.
-# This lattice spacing was not chosen carefully.
-# The pressure must be equilibrated later.
-
-ethylenes = new Ethylene  [7].move(0, 0, 10.0)
-                          [7].move(0, 10.0, 0)
-                          [7].move(10.0, 0, 0)
-
diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/run.in.npt b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/run.in.npt
deleted file mode 100644
index 450d5b0d7b..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/run.in.npt
+++ /dev/null
@@ -1,57 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, or run it using ./README_sh.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       "system.data"
-
-# OPLSAA atom charges are stored in a separate file.
-# Load that file now:
-
-include         "system.in.charges"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-
-minimize 1.0e-4 1.0e-6 100000 400000
-
-# -- simulation protocol --
-
-timestep        1.0
-
-print "---------------------------------------------------------------------------"
-print "First, use Langevin dynamics to randomize the initial shape of the molecules"
-print "(This is not really necessary, but it seems to speed up equilibration.)"
-print "---------------------------------------------------------------------------"
-
-fix fxlan all langevin  300.0 300.0  120  123456  # temp: 300 K
-fix fxnph all nph  iso 50.0 50.0 1000.0   # pressure: 50 barr
-run 2000
-unfix fxlan
-unfix fxnph
-
-print "---------------------------------------------------------------------------"
-print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---"
-print "---------------------------------------------------------------------------"
-dump            1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz
-# temperature: 300 K, pressure: 50 barr
-fix             fxnpt all npt temp 300.0 300.0 100.0 iso 50.0 50.0 1000.0 drag 1.0
-thermo          100
-#thermo_modify  flush yes
-
-run             50000
-
-write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/run.in.nvt
deleted file mode 100644
index b704d1f9d4..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/run.in.nvt
+++ /dev/null
@@ -1,50 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, or run it using ./README_sh.)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       "system_after_npt.data"
-
-# OPLSAA atom charges are stored in a separate file.
-# Load that file now:
-
-include         "system.in.charges"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-thermo          500
-#thermo_modify  flush yes
-
-run		200000
-
-write_restart   system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom_examples/aluminum_crystal_strain/README.TXT b/tools/moltemplate/examples/all_atom_examples/aluminum_crystal_strain/README.TXT
deleted file mode 100644
index 355fe42831..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/aluminum_crystal_strain/README.TXT
+++ /dev/null
@@ -1,54 +0,0 @@
-NOTE: This example requires the "Al99.eam.alloy" file.
-      (It was not included in this directory because if its large size.)
-      As of 2012-11, I was able to obtain it here:
-      http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy
-      Copy it to the directory containing this README file.
-------------------------------------------------------------------------
-This example shows an alternative way to setup the
-aluminum crystal loading simulation described here:
-http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression
-by Mark Tschopp and Nathan R. Rhodes
-For additional backgroumd information, please consult that web page.
-
-In this example, I use moltemplate to build a "DATA" file for this system.
-(I can't think of a compelling reason to do this for simple simulations like
-this. But this approach might be useful if you want to artificially create 
-unusual structures out of aluminum crystals, or mix them with other molecules.
-I created this example in response to a user request.)
-
-
-  --- To build the system ---
-
-Carry out the instructions in README_setup.sh,
-to generate the LAMMPS DATA file and input scripts you need:
-system.data, system.in.init, system.in.settings.
-(The run.in script contains references to these files.)
-
-
-  --- To run LAMMPS, try a command like: ---
-
-lmp_linux -i run.in
-
-    or (if you have mpi installed)
-
-mpirun -np 4 lmp_linux -i run.in
-
-This will create an ordinary LAMMPS dump file you can visualize with VMD
-traj.lammpstrj    (See README_visualize.txt)
-
-It will also create a number of other files, such as:
-dump.comp_0.cfg
-dump.comp_500.cfg
-dump.comp_20000.cfg
-Al_comp_100.def1.txt
-
-The dump.comp_*.cfg files can be visualized using 
-AtomEye if you have AtomEye and ImageJ installed.
-The procedure for doing this is explained in the original tutorial at:
-http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression
-
-The "Al_comp_100.def1.txt" file is a four-column text file containing:
-column 1:     v_strain = (lx - v_L0)/v_L0
-column 2:     -pxx/10000  (diagonal components of the stress tensor)
-column 3:     -pyy/10000
-column 4:     -pzz/10000
diff --git a/tools/moltemplate/examples/all_atom_examples/aluminum_crystal_strain/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/aluminum_crystal_strain/README_setup.sh
deleted file mode 100755
index 22eb8c4357..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/aluminum_crystal_strain/README_setup.sh
+++ /dev/null
@@ -1,29 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh -atomstyle full system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # We will also need the "Al99.eam.alloy" file:
-  #cp -f Al99.eam.alloy ../
-  # This file was (can be) downloaded from:
-  # http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy
-
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/all_atom_examples/aluminum_crystal_strain/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/aluminum_crystal_strain/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/aluminum_crystal_strain/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom_examples/aluminum_crystal_strain/images/AlCell_LR.jpg b/tools/moltemplate/examples/all_atom_examples/aluminum_crystal_strain/images/AlCell_LR.jpg
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diff --git a/tools/moltemplate/examples/all_atom_examples/aluminum_crystal_strain/moltemplate_files/README.sh b/tools/moltemplate/examples/all_atom_examples/aluminum_crystal_strain/moltemplate_files/README.sh
deleted file mode 100755
index 64f350f641..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/aluminum_crystal_strain/moltemplate_files/README.sh
+++ /dev/null
@@ -1,22 +0,0 @@
-# This example shows an alternative way to setup the
-# aluminum crystal loading simulation described here:
-# http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression
-# by Mark Tschopp and Nathan R. Rhodes
-# For additional backgroumd information, please consult that web page.
-#
-# In this example, I use moltemplate to build a "DATA" file for this system.
-# (I can't think of a compelling reason to do this for simple simulations like
-# this. But this approach might be useful if you want to artificially create 
-# unusual structures out of aluminum crystals, or mix them with other molecules.
-# I created this example in response to a user request.)
-#
-# Use these commands to generate the LAMMPS input script and data file:
-
-moltemplate.sh system.lt
-
-# This will generate system.data, system.in.init, system.in.settings.
-# In addition to will need to download "Al99.eam.alloy" file.
-# (It was not included in this directory because if its large size.)
-# As of 2012-11, I was able to obtain it here:
-# http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy
-
diff --git a/tools/moltemplate/examples/all_atom_examples/aluminum_crystal_strain/moltemplate_files/al_cell.lt b/tools/moltemplate/examples/all_atom_examples/aluminum_crystal_strain/moltemplate_files/al_cell.lt
deleted file mode 100644
index 3054a45e01..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/aluminum_crystal_strain/moltemplate_files/al_cell.lt
+++ /dev/null
@@ -1,64 +0,0 @@
-# "AlCell" defines the 4-atom FCC unit cell 
-# of Aluminum (with a 4.05 angstrom spacing)
-
-AlCell {
-
-  # AtomID  MolID(IGNORE!) AtomType Charge   X    Y     Z
-
-  write("Data Atoms") {
-    $atom:AlC  $mol:...  @atom:Al    0.0   0.000 0.000 0.000
-    $atom:AlX  $mol:...  @atom:Al    0.0   0.000 2.025 2.025
-    $atom:AlY  $mol:...  @atom:Al    0.0   2.025 0.000 2.025
-    $atom:AlZ  $mol:...  @atom:Al    0.0   2.025 2.025 0.000
-  }
-
-  write_once("In Init") {
-    units        metal
-    atom_style   full      # <- Requires each atom has a MolID and Charge.
-                           #    This is not necessary.  (Why use "full"?
-                           #    The "full" atom style is useful if you want to
-                           #    mix the aluminum with other molecules later.
-                           #    Otherwise, just use "atom_style atomic", and
-                           #    and remove the 2nd and 4th columns above.)
-    pair_style	 eam/alloy
-  }
-
-  write_once("In Settings") {
-    pair_coeff   * * Al99.eam.alloy Al
-  }
-
-  write_once("Data Masses") {
-    @atom:Al 27.0
-  }
-
-}  # AlCell
-
-
-
-
-
-# Here is an alternate way to define AlCell 
-# using "scale(4.05)" to select the lattice spacing:
-#
-#FccCell {
-#  write("Data Atoms") {
-#    $atom:AlC $mol:... @atom:Al  0.0  0.0 0.0 0.0
-#    $atom:AlX $mol:... @atom:Al  0.0  0.0 0.5 0.5
-#    $atom:AlY $mol:... @atom:Al  0.0  0.5 0.0 0.5
-#    $atom:AyZ $mol:... @atom:Al  0.0  0.5 0.5 0.0
-#  }
-#  write_once("Data Masses") {
-#    @atom:Al 27.0
-#  }
-#  write_once("In Init") {
-#    units        metal
-#    atom_style   full
-#    pair_style	 eam/alloy
-#  }
-#  write_once("In Settings") {
-#    pair_coeff   * * Al99.eam.alloy Al
-#  }
-#} 
-#
-#AlCell = FccCell.scale(4.05)
-#
diff --git a/tools/moltemplate/examples/all_atom_examples/aluminum_crystal_strain/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/aluminum_crystal_strain/moltemplate_files/system.lt
deleted file mode 100644
index f813c6f662..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/aluminum_crystal_strain/moltemplate_files/system.lt
+++ /dev/null
@@ -1,35 +0,0 @@
-
-import "al_cell.lt"  # <- this defines the unit cell for aluminum
-
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  40.50  xlo xhi
-   0.0  40.50  ylo yhi
-   0.0  40.50  zlo zhi
-}
-
-# The next command generates an array of 10x10x10 AlCell unit cells with
-# spacing 4.05 Angstroms.
-
-unitcells = new AlCell [10].move(0.00, 0.00, 4.05)
-                       [10].move(0.00, 4.05, 0.00)
-                       [10].move(4.05, 0.00, 0.00)
-
-
-
-
-
-
-
-
-
-
-
-
-################################################################
-# The next command is not necessary:
-#
- create_var { $mol } # <-This forces all of the Al atoms in the crystal
-#                     #   to share the same molecule ID number.
-#                     #   Molecule ID numbers are not necessary.  Ignore this.
-#
diff --git a/tools/moltemplate/examples/all_atom_examples/aluminum_crystal_strain/run.in b/tools/moltemplate/examples/all_atom_examples/aluminum_crystal_strain/run.in
deleted file mode 100644
index 677cc60cab..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/aluminum_crystal_strain/run.in
+++ /dev/null
@@ -1,76 +0,0 @@
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       system.data
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-#
-# The run-settings below were stolen from:
-# 
-# http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression
-
-
-compute csym all centro/atom fcc
-compute peratom all pe/atom 
-
-# EQUILIBRATION
-reset_timestep	0
-timestep 0.001
-velocity all create 300 12345 mom yes rot no
-fix 1 all npt temp 300 300 1 iso 0 0 1 drag 1 
-
-# Set thermo output
-thermo 1000
-thermo_style custom step lx ly lz press pxx pyy pzz pe temp
-
-# Run for at least 10 picosecond (assuming 1 fs timestep)
-run 20000
-unfix 1
-
-# Store final cell length for strain calculations
-variable tmp equal "lx"
-variable L0 equal ${tmp}
-print "Initial Length, L0: ${L0}"
-
-######################################
-# DEFORMATION
-reset_timestep	0
-
-fix             1 all npt temp 300 300 1 y 0 0 1 z 0 0 1 drag 1
-variable srate equal 1.0e10
-variable srate1 equal "-v_srate / 1.0e12"
-fix             2 all deform 1 x erate ${srate1} units box remap x
-
-# Output strain and stress info to file
-# for units metal, pressure is in [bars] = 100 [kPa] = 1/10000 [GPa]
-# p2, p3, p4 are in GPa
-variable strain equal "(lx - v_L0)/v_L0"
-variable p1 equal "v_strain"
-variable p2 equal "-pxx/10000"
-variable p3 equal "-pyy/10000"
-variable p4 equal "-pzz/10000"
-fix def1 all print 100 "${p1} ${p2} ${p3} ${p4}" file Al_comp_100.def1.txt screen no
-
-# Use cfg for AtomEye
-dump 		dAtomEye all cfg 250 dump.comp_*.cfg id type xs ys zs c_csym c_peratom fx fy fz
-dump_modify     dAtomEye element Al
-
-# For users without AtomEye (like me), I decided to create a regular dump file:
-dump            dCoords all custom 250 traj.lammpstrj id type x y z ix iy iz
-
-# Display thermo
-thermo 	1000
-thermo_style	custom step v_strain temp v_p2 v_p3 v_p4 ke pe press
-
-run             20000
-
-######################################
-# SIMULATION DONE
-print "All done"
diff --git a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_FIRST.TXT b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_FIRST.TXT
deleted file mode 100644
index d69f1d6ffa..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_FIRST.TXT
+++ /dev/null
@@ -1,83 +0,0 @@
-###########################################################
-# Interaction of a carbon nanotube with a pair of "mystery
-# molecules" (extracted from the cnat-cnt.data/in files).
-###########################################################
-# Author: Aysun Itai and Andrew Jewett
-
-This example uses "ltemplify.py" to create molecule templates out 
-of two different molecules in a pre-existing LAMMPS IN/DATA file.
-Then I show how to use "moltemplate.sh" to make copies of these 
-molecules and to move and rotate them (creating new LAMMPS IN/DATA files).
-
-   Disclaimer:
-The molecules in this example are not physically realistic.
-The purpose of this example is to demonstrate ltemplify usage.
-
-   REQUIRED INPUT FILES 
-
-cnad-cnt.data cnad-cnt.in system.lt
-
- cnad-cnt.data
- This is a LAMMPS data file containing the coordinates and the topology 
- for a system combining the two molecules together.  ltemplify will extract
- molecules from this file, one at a time.
-
- cnad-cnt.in
- This file contains force-field parameters and old run settings for the system.
- (We ignore the run settings in this file.)  The force-field parameters in 
- the "cnad-cnt.in" file are only necessary because we are going to build 
- a completely new set of simulation input files. (We are not only going to 
- rotate them and duplicate the molecules.)  ltemplify.py will extract the 
- force field parameters from this file.  This approach allows us to combine 
- these molecules with other types of molecules later on.)
-
- system.lt
- The "system.lt" contains the instructions what we will do with these molecules
- after ltemplify.py has converted them into .LT format.  In this example
- it contains instructions for rotating and copying the two molecules,
- (It also defines the periodic boundary conditions.)
-
-   OUTPUT FILES
-
-cnad.lt
-cnt.lt
-
-These files are referenced in system.lt.
-Running moltemplate.sh on system.lt  (using "moltemplate.sh system.lt")
-creates new LAMMPS data and input files:
-system.data, system.in, system.in.init, system.in.settings
-(These files are referenced in run.in.nvt.)
-
-You can run a simulation from the files created by moltemplate using 
-
-lmp_linux -i run.in.nvt
-
-NOTE: BECAUSE ALL OF THE ORIGINAL FORCE FIELD PARAMETERS WERE INTENTIONALLY
-      ALTERED, THE SYSTEM WILL MOVE IN A VERY UNREALISTIC WAY WHEN SIMULATED.
-      (This was done to protect the original source of the files.)
-      The goal of this example is only to demonstrate how to use 
-      "ltemplify.py" to convert lammps input and data files into 
-      LT format and back again.)
-
-    -----------
-
-Instructions:
-Run the commands (follow the instructions) in these files:
-
-step 1)
-README_step1_run_ltemplify.sh
-
-and then
-
-step 2)
-README_step2_run_moltemplate.sh
-
-step 3)  OPTIONAL
-
-To run a short LAMMPS simulation, you can use the "in.nvt" file, for example:
-
-$LAMMPS_BINARY -i run.in.nvt
-
-where "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
-(such as lmp_linux, lmp_g++, lmp_mac, lmp_ubuntu, lmp_cygwin, etc...).
-    -----------
diff --git a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step1_run_ltemplify.sh b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step1_run_ltemplify.sh
deleted file mode 100755
index 4bb42d7ea6..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step1_run_ltemplify.sh
+++ /dev/null
@@ -1,13 +0,0 @@
-#!/bin/sh
-
-# Aysun Itai's LAMMPS files contain two molecules:
-
-# The CNAD molecule has molecule-id 1
-
-ltemplify.py -name CNAD -molid "1" cnad-cnt.in cnad-cnt.data > cnad.lt
-
-# The CNT (carbon nanotube) corresponds to molecule-id 2
-ltemplify.py -name CNT -molid "2" cnad-cnt.in cnad-cnt.data > cnt.lt
-
-# This will extract both molecules and save them as separate .LT files.
-# (We can include these files later when preparing new simulations.)
diff --git a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step2_run_moltemplate.sh b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step2_run_moltemplate.sh
deleted file mode 100755
index c99d4b9729..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step2_run_moltemplate.sh
+++ /dev/null
@@ -1,18 +0,0 @@
-# --- Running Moltemplate ---
-#  -- Prerequisites: --
-# The "system.lt" moltemplate file links to other ".lt" files
-# files you hopefully have created earlier when you ran "ltemplify.py:
-#    cnad.lt and cnt.lt
-# If not, carry out the instructions in "README_run_ltemplify.sh".
-
-moltemplate.sh system.lt
-
-# This will generate various files with names ending in *.in* and *.data. 
-# These files are the input files directly read by LAMMPS.
-
-# Optional:
-# The "./output_ttree/" directory is full of temporary files generated by 
-# moltemplate.  They can be useful for debugging, but are usually thrown away.
-
-rm -rf output_ttree/
-
diff --git a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step3_run_lammps.sh b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step3_run_lammps.sh
deleted file mode 100755
index 813c406c0e..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step3_run_lammps.sh
+++ /dev/null
@@ -1,16 +0,0 @@
-# --- Running LAMMPS ---
-#  -- Prerequisites: --
-# The "run.in.nvt" LAMMPS input script links to the input 
-# scripts and data files you hopefully have created earlier 
-# with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_run_moltemplate.sh".
-#
-#  -- Instructions: --
-# If "lmp_linux" is the name of the command you use to invoke lammps,
-# then you would run lammps this way:
-
-lmp_linux -i run.in.nvt
-
-# NOTE: BECAUSE ALL OF THE ORIGINAL FORCE FIELD PARAMETERS WERE INTENTIONALLY
-#       REMOVED, THE SYSTEM WILL MOVE IN A VERY UNREALISTIC WAY.
diff --git a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_visualize.txt
deleted file mode 100644
index 3b9be3e9c3..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_visualize.txt
+++ /dev/null
@@ -1,50 +0,0 @@
-
- ------- To view the trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-
-Later, to Load a trajectory in VMD:
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it
-
------  Wrap the coordinates to the unit cell
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Enter:
-
-    DISCLAIMER: I'M NOT SURE THESE COMMANDS ARE CORRECT.
-                LOOKUP "pbctools" FOR DETAILS.
-
-    pbc wrap -compound res -all
-    pbc box
-
-3) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.data b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.data
deleted file mode 100644
index 1f18ff4aef..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.data
+++ /dev/null
@@ -1,1157 +0,0 @@
-Created by Aysun Itai and modified by Andrew Jewett
-NOTE: This file has been extensively modified.
-Only the bond connectivity and atomic positions are accurate.  
-
-          101  atoms
-          134  bonds
-          252  angles
-          457  dihedrals
-           0  impropers
-
-           16  atom types
-           24  bond types
-           50 angle types
-           78 dihedral types
-           0  improper types
-
-      0       50 xlo xhi
-      0       50 ylo yhi
-      0       50 zlo zhi
-
-Masses
-
-       1      10.0
-       2      10.0  # atom type names often appear
-       3      10.0  # in the comments follwing
-       4      10.0  # each line in the Masses section
-       5      10.0
-       6      10.0
-       7      10.0
-       8      10.0
-       9      10.0
-       10     10.0
-       11     10.0
-       12     10.0
-       13     10.0
-       14     10.0
-       15     10.0
-       16     10.0
-
-Atoms
-
-1  2 1 0.000000 12.345  10.000   4.328
-2  2 1 0.000000 12.031  11.173   5.037
-3  2 1 0.000000 12.031  11.173   6.455
-4  2 1 0.000000 11.173  12.031   7.164
-5  2 1 0.000000 11.173  12.031   4.328
-6  2 1 0.000000 10.000  12.345   5.037
-7  2 1 0.000000 10.000  12.345   6.455
-8  2 1 0.000000  8.827  12.031   7.164
-9  2 1 0.000000  8.827  12.031   4.328
-10 2 1 0.000000  7.969  11.173   5.037
-11 2 1 0.000000  7.969  11.173   6.455
-12 2 1 0.000000  7.655  10.000   7.164
-13 2 1 0.000000  7.655  10.000   4.328
-14 2 1 0.000000  7.969   8.827   5.037
-15 2 1 0.000000  7.969   8.827   6.455
-16 2 1 0.000000  8.827   7.969   7.164
-17 2 1 0.000000  8.827   7.969   4.328
-18 2 1 0.000000 10.000   7.655   5.037
-19 2 1 0.000000 10.000   7.655   6.455
-20 2 1 0.000000 11.173   7.969   7.164
-21 2 1 0.000000 11.173   7.969   4.328
-22 2 1 0.000000 12.031   8.827   5.037
-23 2 1 0.000000 12.031   8.827   6.455
-24 2 1 0.000000 12.345  10.000   7.164
-25 2 1 0.000000 12.345  10.000   8.582
-26 2 1 0.000000 12.031  11.173   9.291
-27 2 1 0.000000 12.031  11.173  10.709
-28 2 1 0.000000 11.173  12.031  11.418
-29 2 1 0.000000 11.173  12.031   8.582
-30 2 1 0.000000 10.000  12.345   9.291
-31 2 1 0.000000 10.000  12.345  10.709
-32 2 1 0.000000  8.827  12.031  11.418
-33 2 1 0.000000  8.827  12.031   8.582
-34 2 1 0.000000  7.969  11.173   9.291
-35 2 1 0.000000  7.969  11.173  10.709
-36 2 1 0.000000  7.655  10.000  11.418
-37 2 1 0.000000  7.655  10.000   8.582
-38 2 1 0.000000  7.969   8.827   9.291
-39 2 1 0.000000  7.969   8.827  10.709
-40 2 1 0.000000  8.827   7.969  11.418
-41 2 1 0.000000  8.827   7.969   8.582
-42 2 1 0.000000 10.000   7.655   9.291
-43 2 1 0.000000 10.000   7.655  10.709
-44 2 1 0.000000 11.173   7.969  11.418
-45 2 1 0.000000 11.173   7.969   8.582
-46 2 1 0.000000 12.031   8.827   9.291
-47 2 1 0.000000 12.031   8.827  10.709
-48 2 1 0.000000 12.345  10.000  11.418
-49 2 1 0.000000 12.345  10.000  12.836
-50 2 1 0.000000 12.031  11.173  13.545
-51 2 1 0.000000 12.031  11.173  14.963
-52 2 1 0.000000 11.173  12.031  15.672
-53 2 1 0.000000 11.173  12.031  12.836
-54 2 1 0.000000 10.000  12.345  13.545
-55 2 1 0.000000 10.000  12.345  14.963
-56 2 1 0.000000  8.827  12.031  15.672
-57 2 1 0.000000  8.827  12.031  12.836
-58 2 1 0.000000  7.969  11.173  13.545
-59 2 1 0.000000  7.969  11.173  14.963
-60 2 1 0.000000  7.655  10.000  15.672
-61 2 1 0.000000  7.655  10.000  12.836
-62 2 1 0.000000  7.969   8.827  13.545
-63 2 1 0.000000  7.969   8.827  14.963
-64 2 1 0.000000  8.827   7.969  15.672
-65 2 1 0.000000  8.827   7.969  12.836
-66 2 1 0.000000 10.000   7.655  13.545
-67 2 1 0.000000 10.000   7.655  14.963
-68 2 1 0.000000 11.173   7.969  15.672
-69 2 1 0.000000 11.173   7.969  12.836
-70 2 1 0.000000 12.031   8.827  13.545
-71 2 1 0.000000 12.031   8.827  14.963
-72 2 1 0.000000 12.345  10.000  15.672
-73  1   9  -0.18 -3.365   0.678  1.133  
-74  1   4   0.09 -2.854   1.624  1.417  
-75  1   4   0.09 -4.302    0.58  1.719  
-76  1   9  -0.09 -1.647  -0.716  0.047  
-77  1   4   0.09 -1.451  -1.802  -0.11  
-78  1   10  -0.18 -2.425  -0.518  1.369 
-79  1   5   0.09 -1.756  -0.365   2.24  
-80  1   5   0.09 -3.037  -1.427  1.561  
-81  1  11  -0.09 -3.628    0.67 -0.366  
-82  1   4   0.09 -3.892   1.592 -0.905  
-83  1   10  -0.18 -4.015  -0.644 -0.985 
-84  1   5   0.09 -4.264  -1.466 -0.292  
-85  1   5   0.09  -4.56  -0.575 -1.945  
-86  1  12  -0.09 -2.584  -0.196 -1.019  
-87  1   4   0.09 -2.203   0.152 -1.987  
-88  1   8   0.28  1.737   0.629 -0.049  
-89  1  16  -0.71  1.009   1.811 -0.085  
-90  1   7   0.34 -0.238   1.412 -0.066  
-91  1   3   0.12 -1.102   2.079 -0.079  
-92  1  14  -0.05 -0.385   0.043 -0.026  
-93  1  15  -0.74  3.524  -0.923  0.002  
-94  1   7    0.5   2.59  -1.876  0.037  
-95  1   3   0.13   2.97  -2.901  0.072  
-96  1  15  -0.75  1.258   -1.76  0.035  
-97  1   8   0.43  0.895  -0.468  -0.01  
-98  1   6   0.46  3.123    0.37 -0.042  
-99  1  13  -0.77  4.058   1.336 -0.077  
-100 1   2   0.38  5.012   1.052 -0.068  
-101 1   2   0.38  3.805   2.299 -0.107
-    
-
-Bond Coeffs
-
-   1      2.0      1.4
-   2      2.0      1.4     # comments can appear
-   3      2.0      1.4     # at the end of lines
-   4      2.0      1.4     # in each data file section
-   5      2.0      1.1
-   6      2.0      1.4
-   7      2.0      1.4
-   8      2.0      1.4
-   9      2.0      1.4
-   10     2.0      1.4
-   11     2.0      1.4
-   12     2.0      1.4
-   13     2.0      1.4
-   14     2.0      1.4
-   15     2.0      1.4
-   16     2.0      1.1
-   17     2.0      1.4
-   18     2.0      1.4
-   19     2.0      1.1
-   20     2.0      1.4
-   21     2.0      1.4
-   22     2.0      1.1
-   23     2.0      1.1
-   24     2.0      1.1
-
-Bonds
-
-1 1 1 2    # descriptive comments can 
-2 1 1 22   # appear at the end of lines
-3 1 2 3    # in each data file section
-4 1 2 5    # (removed from this file)
-5 1 3 24
-6 1 3 4
-7 1 4 7
-8 1 4 29
-9 1 5 6
-10 1 6 7
-11 1 6 9
-12 1 7 8
-13 1 8 33
-14 1 8 11
-15 1 9 10
-16 1 10 13
-17 1 10 11
-18 1 11 12
-19 1 12 15
-20 1 12 37
-21 1 13 14
-22 1 14 17
-23 1 14 15
-24 1 15 16
-25 1 16 19
-26 1 16 41
-27 1 17 18
-28 1 18 21
-29 1 18 19
-30 1 19 20
-31 1 20 23
-32 1 20 45
-33 1 21 22
-34 1 22 23
-35 1 23 24
-36 1 24 25
-37 1 25 26
-38 1 25 46
-39 1 26 27
-40 1 26 29
-41 1 27 48
-42 1 27 28
-43 1 28 31
-44 1 28 53
-45 1 29 30
-46 1 30 31
-47 1 30 33
-48 1 31 32
-49 1 32 57
-50 1 32 35
-51 1 33 34
-52 1 34 37
-53 1 34 35
-54 1 35 36
-55 1 36 39
-56 1 36 61
-57 1 37 38
-58 1 38 41
-59 1 38 39
-60 1 39 40
-61 1 40 43
-62 1 40 65
-63 1 41 42
-64 1 42 45
-65 1 42 43
-66 1 43 44
-67 1 44 47
-68 1 44 69
-69 1 45 46
-70 1 46 47
-71 1 47 48
-72 1 48 49
-73 1 49 50
-74 1 49 70
-75 1 50 51
-76 1 50 53
-77 1 51 72
-78 1 51 52
-79 1 52 55
-80 1 53 54
-81 1 54 55
-82 1 54 57
-83 1 55 56
-84 1 56 59
-85 1 57 58
-86 1 58 61
-87 1 58 59
-88 1 59 60
-89 1 60 63
-90 1 61 62
-91 1 62 65
-92 1 62 63
-93 1 63 64
-94 1 64 67
-95 1 65 66
-96 1 66 69
-97 1 66 67
-98 1 67 68
-99 1 68 71
-100 1 69 70
-101 1 70 71
-102 1 71 72
-103 13 73  81
-104 19 73  74
-105 19 73  75
-106 18 76  78
-107 19 76  77
-108 20 76  92
-109 18 78  73
-110 23 78  79
-111 23 78  80
-112 14 81  86
-113 15 81  83
-114 16 81  82
-115 21 83  86
-116 23 83  84
-117 23 83  85
-118 17 86  76
-119 22 86  87
-120 12 88  89
-121  8 89  90
-122  5 90  91
-123 10 92  97
-124  6 92  90
-125  4 93  98
-126  7 94  93
-127  5 94  95
-128  7 94  96
-129 11 97  96
-130  9 97  88
-131  3 98  99
-132  2 98  88
-133 24 99 100
-134 24 99 101
-
-     
-Angle Coeffs
-
-     1         0      120.0    0   2.0 
-     2         0      120.0    0   2.0      # comments can appear
-     3         0      120.0    0   2.0      # at the end of lines
-     4         0      120.0    0   2.0      # in each data file section   
-     5         0      120.0    0   2.0    
-     6         0      120.0    0   2.0    
-     7         0      120.0    0   2.0    
-     8         0      120.0    0   2.0    
-     9         0      120.0    0   2.0    
-     10        0      120.0    0   2.0    
-     11        0      120.0    0   2.0    
-     12        0      120.0    0   2.0    
-     13        0      120.0    0   2.0    
-     14        0      120.0    0   2.0    
-     15        0      120.0    0   2.0    
-     16        0      120.0    0   2.0    
-     17        0      120.0    0   2.0    
-     18        0      120.0    0   2.0   
-     19        0       60.0    0   2.0   
-     20        0      120.0    0   2.0    
-     21        0       60.0    0   2.0   
-     22        0      120.0    0   2.0   
-     23        0      120.0    0   2.0   
-     24        0      120.0    0   2.0    
-     25        0      120.0    0   2.0    
-     26        0      120.0    0   2.0    
-     27        0      120.0    0   2.0    
-     28        0      120.0    0   2.0   
-     29        0      120.0    0   2.0   
-     30        0       60.0    0   2.0    
-     31        0      120.0    0   2.0    
-     32        0       90.0    0   2.0    
-     33        0      120.0    0   2.0    
-     34        0      120.0    0   2.0    
-     35        0      120.0    0   2.0   
-     36        0      120.0    0   2.0   
-     37        0      120.0    0   2.0   
-     38        0      120.0    0   2.0   
-     39        0      120.0    0   2.0   
-     40        0      120.0    0   2.0    
-     41        0      120.0    0   2.0   
-     42        0      120.0    0   2.0   
-     43        0      120.0    0   2.0   
-     44        0      120.0    0   2.0   
-     45        0      120.0    0   2.0   
-     46        0      120.0    0   2.0   
-     47        0      120.0    0   2.0   
-     48        0      120.0    0   2.0   
-     49        0      120.0    0   2.0   
-     50        0      120.0    0   2.0   
-
-Angles
-
-1  1 2 1 22
-2  1 1 2 3      # comments can appear
-3  1 1 2 5      # at the end of lines
-4  1 3 2 5      # in each data file section   
-5  1 2 3 24
-6  1 2 3 4
-7  1 4 3 24
-8  1 3 4 7
-9  1 3 4 29
-10 1 7 4 29
-11 1 2 5 6
-12 1 5 6 7
-13 1 5 6 9
-14 1 7 6 9
-15 1 4 7 6
-16 1 4 7 8
-17 1 6 7 8
-18 1 7 8 33
-19 1 7 8 11
-20 1 11 8 33
-21 1 6 9 10
-22 1 9 10 13
-23 1 9 10 11
-24 1 11 10 13
-25 1 8 11 10
-26 1 8 11 12
-27 1 10 11 12
-28 1 11 12 15
-29 1 11 12 37
-30 1 15 12 37
-31 1 10 13 14
-32 1 13 14 17
-33 1 13 14 15
-34 1 15 14 17
-35 1 12 15 14
-36 1 12 15 16
-37 1 14 15 16
-38 1 15 16 19
-39 1 15 16 41
-40 1 19 16 41
-41 1 14 17 18
-42 1 17 18 21
-43 1 17 18 19
-44 1 19 18 21
-45 1 16 19 18
-46 1 16 19 20
-47 1 18 19 20
-48 1 19 20 23
-49 1 19 20 45
-50 1 23 20 45
-51 1 18 21 22
-52 1 1 22 21
-53 1 1 22 23
-54 1 21 22 23
-55 1 20 23 22
-56 1 20 23 24
-57 1 22 23 24
-58 1 3 24 23
-59 1 3 24 25
-60 1 23 24 25
-61 1 24 25 26
-62 1 24 25 46
-63 1 26 25 46
-64 1 25 26 27
-65 1 25 26 29
-66 1 27 26 29
-67 1 26 27 48
-68 1 26 27 28
-69 1 28 27 48
-70 1 27 28 31
-71 1 27 28 53
-72 1 31 28 53
-73 1 4 29 26
-74 1 4 29 30
-75 1 26 29 30
-76 1 29 30 31
-77 1 29 30 33
-78 1 31 30 33
-79 1 28 31 30
-80 1 28 31 32
-81 1 30 31 32
-82 1 31 32 57
-83 1 31 32 35
-84 1 35 32 57
-85 1 8 33 30
-86 1 8 33 34
-87 1 30 33 34
-88 1 33 34 37
-89 1 33 34 35
-90 1 35 34 37
-91 1 32 35 34
-92 1 32 35 36
-93 1 34 35 36
-94 1 35 36 39
-95  1 35 36 61
-96  1 39 36 61
-97  1 12 37 34
-98  1 12 37 38
-99  1 34 37 38
-100 1 37 38 41
-101 1 37 38 39
-102 1 39 38 41
-103 1 36 39 38
-104 1 36 39 40
-105 1 38 39 40
-106 1 39 40 43
-107 1 39 40 65
-108 1 43 40 65
-109 1 16 41 38
-110 1 16 41 42
-111 1 38 41 42
-112 1 41 42 45
-113 1 41 42 43
-114 1 43 42 45
-115 1 40 43 42
-116 1 40 43 44
-117 1 42 43 44
-118 1 43 44 47
-119 1 43 44 69
-120 1 47 44 69
-121 1 20 45 42
-122 1 20 45 46
-123 1 42 45 46
-124 1 25 46 45
-125 1 25 46 47
-126 1 45 46 47
-127 1 44 47 46
-128 1 44 47 48
-129 1 46 47 48
-130 1 27 48 47
-131 1 27 48 49
-132 1 47 48 49
-133 1 48 49 50
-134 1 48 49 70
-135 1 50 49 70
-136 1 49 50 51
-137 1 49 50 53
-138 1 51 50 53
-139 1 50 51 72
-140 1 50 51 52
-141 1 52 51 72
-142 1 51 52 55
-143 1 28 53 50
-144 1 28 53 54
-145 1 50 53 54
-146 1 53 54 55
-147 1 53 54 57
-148 1 55 54 57
-149 1 52 55 54
-150 1 52 55 56
-151 1 54 55 56
-152 1 55 56 59
-153 1 32 57 54
-154 1 32 57 58
-155 1 54 57 58
-156 1 57 58 61
-157 1 57 58 59
-158 1 59 58 61
-159 1 56 59 58
-160 1 56 59 60
-161 1 58 59 60
-162 1 59 60 63
-163 1 36 61 58
-164 1 36 61 62
-165 1 58 61 62
-166 1 61 62 65
-167 1 61 62 63
-168 1 63 62 65
-169 1 60 63 62
-170 1 60 63 64
-171 1 62 63 64
-172 1 63 64 67
-173 1 40 65 62
-174 1 40 65 66
-175 1 62 65 66
-176 1 65 66 69
-177 1 65 66 67
-178 1 67 66 69
-179 1 64 67 66
-180 1 64 67 68
-181 1 66 67 68
-182 1 67 68 71
-183 1 44 69 66
-184 1 44 69 70
-185 1 66 69 70
-186 1 49 70 69
-187 1 49 70 71
-188 1 69 70 71
-189 1 68 71 70
-190 1 68 71 72
-191 1 70 71 72
-192 1 51 72 71
-193 25 73 81 82
-194 24 73 81 83
-195 23 73 81 86
-196 29 73 78 80
-197 29 73 78 79
-198 44 74 73 75
-199  7 76 92 90
-200 15 76 92 97
-201 27 76 86 87
-202 26 76 86 83
-203 18 76 86 81
-204 29 76 78 80
-205 29 76 78 79
-206 28 76 78 73
-207 45 77 76 92
-208 38 78 76 92
-209 37 78 76 77
-210 37 78 73 75
-211 37 78 73 74
-212 16 78 73 81
-213 46 79 78 80
-214 20 81 86 87
-215 19 81 86 83
-216 22 81 83 85
-217 22 81 83 84
-218 21 81 83 86
-219 17 81 73 75
-220 17 81 73 74
-221 39 83 86 87
-222 36 83 81 82
-223 46 84 83 85
-224 35 86 83 85
-225 35 86 83 84
-226 31 86 81 82
-227 30 86 81 83
-228 34 86 76 92
-229 33 86 76 77
-230 32 86 76 78
-231 11 88 98 93
-232  9 88 89 90
-233 14 89 88 97
-234 43 91 90 89
-235 12 92 97 88
-236 49 92 97 96
-237 48 92 90 89
-238 41 92 90 91
-239 50 93 94 96
-240 42 93 94 95
-241  5 94 93 98
-242 42 95 94 96
-243 13 96 97 88
-244  8 97 96 94
-245  6 97 92 90
-246  4 98 99 101
-247  4 98 99 100
-248  2 98 88 97
-249  3 98 88 89
-250 47 99 98 93
-251 10 99 98 88
-252 40 100 99 101    
-
-Dihedral Coeffs
-
-    1          0.0          2        180        1 
-    2          0.0          2        180        1    # comments can appear
-    3          0.0          2        180        1    # at the end of lines
-    4          0.0          2        180        1    # in each data file section
-    5          0.0          2        180        1  
-    6          0.0          2        180        1 
-    7          0.0          2        180        1 
-    8          0.0          2        180        1 
-    9          0.0          1        180        1  
-    10         0.0          1        180        1 
-    11         0.0          3        180        1 
-    12         0.0          2        180        1 
-    13         0.0          2        180        1 
-    14         0.0          2        180        1 
-    15         0.0          2        180        1 
-    16         0.0          2        180        1 
-    17         0.0          2        180        1 
-    18         0.0          2        180        1 
-    19         0.0          2        180        1 
-    20         0.0          2        180        1 
-    21         0.0          2        180        1 
-    22         0.0          2        180        1 
-    23         0.0          1        180        1 
-    24         0.0          1        180        1 
-    25         0.0          3        180        1 
-    26         0.0          2        180        1 
-    27         0.0          2        180        1 
-    28         0.0          2        180        1 
-    29         0.0          2        180        1 
-    30         0.0          6        180        1 
-    31         0.0          3        180        1 
-    32         0.0          3        180        1 
-    33         0.0          3        180        1 
-    34         0.0          3        180        1 
-    35         0.0          3        180        1 
-    36         0.0          3        180        1 
-    37         0.0          3        180        1 
-    38         0.0          3        180        1 
-    39         0.0          3        180        1 
-    40         0.0          3        180        1 
-    41         0.0          3        180        1 
-    42         0.0          3        180        1 
-    43         0.0          3        180        1 
-    44         0.0          3        180        1 
-    45         0.0          3        180        1 
-    46         0.0          3        180        1 
-    47         0.0          3        180        1 
-    48         0.0          3        180        1 
-    49         0.0          2        180        1 
-    50         0.0          2        180        1 
-    51         0.0          2        180        1 
-    52         0.0          3        180        1 
-    53         0.0          3        180        1 
-    54         0.0          3        180        1 
-    55         0.0          3        180        1 
-    56         0.0          3        180        1 
-    57         0.0          3        180        1 
-    58         0.0          3        180        1 
-    59         0.0          3        180        1 
-    60         0.0          3        180        1 
-    61         0.0          3        180        1 
-    62         0.0          3        180        1 
-    63         0.0          3        180        1 
-    64         0.0          3        180        1 
-    65         0.0          3        180        1 
-    66         0.0          2        180        1 
-    67         0.0          3        180        1 
-    68         0.0          3        180        1 
-    69         0.0          3        180        1 
-    70         0.0          3        180        1 
-    71         0.0          3        180        1 
-    72         0.0          3        180        1 
-    73         0.0          3        180        1 
-    74         0.0          3        180        1 
-    75         0.0          2        180        1 
-    76         0.0          2        180        1 
-    77         0.0          2        180        1 
-    78         0.0          2        180        1 
-
-Dihedrals
-
-1 1 22 1 2 3
-2 1 22 1 2 5
-3 1 2 1 22 21
-4 1 2 1 22 23
-5 1 1 2 3 24
-6 1 1 2 3 4
-7 1 5 2 3 24
-8 1 5 2 3 4
-9 1 1 2 5 6
-10 1 3 2 5 6
-11 1 2 3 24 23
-12 1 2 3 24 25
-13 1 4 3 24 23
-14 1 4 3 24 25
-15 1 2 3 4 7
-16 1 2 3 4 29
-17 1 24 3 4 7
-18 1 24 3 4 29
-19 1 3 4 7 6
-20 1 3 4 7 8
-21 1 29 4 7 6
-22 1 29 4 7 8
-23 1 3 4 29 26
-24 1 3 4 29 30
-25 1 7 4 29 26
-26 1 7 4 29 30
-27 1 2 5 6 7
-28 1 2 5 6 9
-29 1 5 6 7 4
-30 1 5 6 7 8
-31 1 9 6 7 4
-32 1 9 6 7 8
-33 1 5 6 9 10
-34 1 7 6 9 10
-35 1 4 7 8 33
-36 1 4 7 8 11
-37 1 6 7 8 33
-38 1 6 7 8 11
-39 1 7 8 33 30
-40 1 7 8 33 34
-41 1 11 8 33 30
-42 1 11 8 33 34
-43 1 7 8 11 10
-44 1 7 8 11 12
-45 1 33 8 11 10
-46 1 33 8 11 12
-47 1 6 9 10 13
-48 1 6 9 10 11
-49 1 9 10 13 14
-50 1 11 10 13 14
-51 1 9 10 11 8
-52 1 9 10 11 12
-53 1 13 10 11 8
-54 1 13 10 11 12
-55 1 8 11 12 15
-56 1 8 11 12 37
-57 1 10 11 12 15
-58 1 10 11 12 37
-59 1 11 12 15 14
-60 1 11 12 15 16
-61 1 37 12 15 14
-62 1 37 12 15 16
-63 1 11 12 37 34
-64 1 11 12 37 38
-65 1 15 12 37 34
-66 1 15 12 37 38
-67 1 10 13 14 17
-68 1 10 13 14 15
-69 1 13 14 17 18
-70 1 15 14 17 18
-71 1 13 14 15 12
-72 1 13 14 15 16
-73 1 17 14 15 12
-74 1 17 14 15 16
-75 1 12 15 16 19
-76 1 12 15 16 41
-77 1 14 15 16 19
-78 1 14 15 16 41
-79 1 15 16 19 18
-80 1 15 16 19 20
-81 1 41 16 19 18
-82 1 41 16 19 20
-83 1 15 16 41 38
-84 1 15 16 41 42
-85 1 19 16 41 38
-86 1 19 16 41 42
-87 1 14 17 18 21
-88 1 14 17 18 19
-89 1 17 18 21 22
-90 1 19 18 21 22
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diff --git a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.in b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.in
deleted file mode 100644
index 64eef828da..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.in
+++ /dev/null
@@ -1,49 +0,0 @@
-#Created by Aysun Itai and modified by Andrew Jewett
-# NOTE: This file has been extensively modified.
-# Only the bond connectivity and atomic positions are accurate.  
-
-units   real
-
-neigh_modify    delay 2 every 1
-
-atom_style      full
-bond_style      harmonic
-angle_style     charmm
-dihedral_style  charmm
-pair_style lj/charmm/coul/charmm 8.0 10.0
-pair_modify     mix arithmetic
-
-read_data       cnad-cnt.data
-
-pair_coeff    1   1     0.02   4.0
-pair_coeff    2   2     0.02   1.0   # atoms will not interact sterically
-pair_coeff    3   3     0.02   2.0   # in this version of the file.
-pair_coeff    4   4     0.02   2.0   # (All pair forces and atom names removed)
-pair_coeff    5   5     0.02   2.0
-pair_coeff    6   6     0.02   3.0
-pair_coeff    7   7     0.02   3.0
-pair_coeff    8   8     0.02   3.0
-pair_coeff    9   9     0.02   4.0
-pair_coeff    10  10    0.02   4.0
-pair_coeff    11  11    0.02   4.0
-pair_coeff    12  12    0.02   4.0
-pair_coeff    13  13    0.02   3.0
-pair_coeff    14  14    0.02   3.0
-pair_coeff    15  15    0.02   3.0
-pair_coeff    16  16    0.02   3.0
-  
-group cnt type 1
-group cnad type 2-16
-
-displace_atoms cnad move 0 -7 0 units box
-special_bonds   charmm
-
-velocity        all create 0.0 54321 dist uniform
-
-thermo          1
-thermo_style    multi
-timestep        0.005
-
-dump            1 all atom 10 cnad-cnt.dump
-
-run             20000
diff --git a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/cnad-cnt_after_rotate_copy.jpg b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/cnad-cnt_after_rotate_copy.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/cnad.jpg b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/cnad.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/for_visualization/psf_file_created_by_topotools/cnad-cnt_after_rotate_and_copy.psf b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/for_visualization/psf_file_created_by_topotools/cnad-cnt_after_rotate_and_copy.psf
deleted file mode 100644
index 7b2b066767..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/for_visualization/psf_file_created_by_topotools/cnad-cnt_after_rotate_and_copy.psf
+++ /dev/null
@@ -1,598 +0,0 @@
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-      63      64      67      40      65      62      40      65      66
-      62      65      66      65      66      69      65      66      67
-      67      66      69      64      67      66      64      67      68
-      66      67      68      67      68      71      44      69      66
-      44      69      70      66      69      70      49      70      69
-      49      70      71      69      70      71      68      71      70
-      68      71      72      70      71      72      51      72      71
-      73      81      82      73      81      83      73      81      86
-      73      78      80      73      78      79      74      73      75
-      76      92      90      76      92      97      76      86      87
-      76      86      83      76      86      81      76      78      80
-      76      78      79      73      78      76      77      76      92
-      78      76      92      77      76      78      75      73      78
-      74      73      78      78      73      81      79      78      80
-      81      86      87      81      86      83      81      83      85
-      81      83      84      81      83      86      75      73      81
-      74      73      81      83      86      87      82      81      83
-      84      83      85      85      83      86      84      83      86
-      82      81      86      83      81      86      86      76      92
-      77      76      86      78      76      86      88      98      93
-      88      89      90      89      88      97      89      90      91
-      88      97      92      92      97      96      89      90      92
-      91      90      92      93      94      96      93      94      95
-      94      93      98      95      94      96      88      97      96
-      94      96      97      90      92      97      98      99     101
-      98      99     100      97      88      98      89      88      98
-      93      98      99      88      98      99     100      99     101
-     102     110     111     102     110     112     102     110     115
-     102     107     109     102     107     108     103     102     104
-     105     121     119     105     121     126     105     115     116
-     105     115     112     105     115     110     105     107     109
-     105     107     108     102     107     105     106     105     121
-     107     105     121     106     105     107     104     102     107
-     103     102     107     107     102     110     108     107     109
-     110     115     116     110     115     112     110     112     114
-     110     112     113     110     112     115     104     102     110
-     103     102     110     112     115     116     111     110     112
-     113     112     114     114     112     115     113     112     115
-     111     110     115     112     110     115     115     105     121
-     106     105     115     107     105     115     117     127     122
-     117     118     119     118     117     126     118     119     120
-     117     126     121     121     126     125     118     119     121
-     120     119     121     122     123     125     122     123     124
-     123     122     127     124     123     125     117     126     125
-     123     125     126     119     121     126     127     128     130
-     127     128     129     126     117     127     118     117     127
-     122     127     128     117     127     128     129     128     130
-
-     554 !NPHI: dihedrals
-      22       1       2       3      22       1       2       5
-       2       1      22      21       2       1      22      23
-       1       2       3      24       1       2       3       4
-       5       2       3      24       5       2       3       4
-       1       2       5       6       3       2       5       6
-       2       3      24      23       2       3      24      25
-       4       3      24      23       4       3      24      25
-       2       3       4       7       2       3       4      29
-      24       3       4       7      24       3       4      29
-       3       4       7       6       3       4       7       8
-      29       4       7       6      29       4       7       8
-       3       4      29      26       3       4      29      30
-       7       4      29      26       7       4      29      30
-       2       5       6       7       2       5       6       9
-       5       6       7       4       5       6       7       8
-       9       6       7       4       9       6       7       8
-       5       6       9      10       7       6       9      10
-       4       7       8      33       4       7       8      11
-       6       7       8      33       6       7       8      11
-       7       8      33      30       7       8      33      34
-      11       8      33      30      11       8      33      34
-       7       8      11      10       7       8      11      12
-      33       8      11      10      33       8      11      12
-       6       9      10      13       6       9      10      11
-       9      10      13      14      11      10      13      14
-       9      10      11       8       9      10      11      12
-      13      10      11       8      13      10      11      12
-       8      11      12      15       8      11      12      37
-      10      11      12      15      10      11      12      37
-      11      12      15      14      11      12      15      16
-      37      12      15      14      37      12      15      16
-      11      12      37      34      11      12      37      38
-      15      12      37      34      15      12      37      38
-      10      13      14      17      10      13      14      15
-      13      14      17      18      15      14      17      18
-      13      14      15      12      13      14      15      16
-      17      14      15      12      17      14      15      16
-      12      15      16      19      12      15      16      41
-      14      15      16      19      14      15      16      41
-      15      16      19      18      15      16      19      20
-      41      16      19      18      41      16      19      20
-      15      16      41      38      15      16      41      42
-      19      16      41      38      19      16      41      42
-      14      17      18      21      14      17      18      19
-      17      18      21      22      19      18      21      22
-      17      18      19      16      17      18      19      20
-      21      18      19      16      21      18      19      20
-      16      19      20      23      16      19      20      45
-      18      19      20      23      18      19      20      45
-      19      20      23      22      19      20      23      24
-      45      20      23      22      45      20      23      24
-      19      20      45      42      19      20      45      46
-      23      20      45      42      23      20      45      46
-      18      21      22       1      18      21      22      23
-       1      22      23      20       1      22      23      24
-      21      22      23      20      21      22      23      24
-      20      23      24       3      20      23      24      25
-      22      23      24       3      22      23      24      25
-       3      24      25      26       3      24      25      46
-      23      24      25      26      23      24      25      46
-      24      25      26      27      24      25      26      29
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-      26      25      46      45      26      25      46      47
-      25      26      27      48      25      26      27      28
-      29      26      27      48      29      26      27      28
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-      28      27      48      47      28      27      48      49
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-      27      28      31      30      27      28      31      32
-      53      28      31      30      53      28      31      32
-      27      28      53      50      27      28      53      54
-      31      28      53      50      31      28      53      54
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-      26      29      30      31      26      29      30      33
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-      33      30      31      28      33      30      31      32
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-      31      30      33       8      31      30      33      34
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-      30      31      32      57      30      31      32      35
-      31      32      57      54      31      32      57      58
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-       8      33      34      37       8      33      34      35
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-      35      34      37      12      35      34      37      38
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-      37      34      35      32      37      34      35      36
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-      35      36      39      38      35      36      39      40
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-      12      37      38      41      12      37      38      39
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-      37      38      41      16      37      38      41      42
-      39      38      41      16      39      38      41      42
-      37      38      39      36      37      38      39      40
-      41      38      39      36      41      38      39      40
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-      16      41      42      45      16      41      42      43
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-      50      51      72      71      52      51      72      71
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-      51      52      55      54      51      52      55      56
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-      53      54      55      52      53      54      55      56
-      57      54      55      52      57      54      55      56
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-      40      65      66      69      40      65      66      67
-      62      65      66      69      62      65      66      67
-      65      66      69      44      65      66      69      70
-      67      66      69      44      67      66      69      70
-      65      66      67      64      65      66      67      68
-      69      66      67      64      69      66      67      68
-      64      67      68      71      66      67      68      71
-      67      68      71      70      67      68      71      72
-      44      69      70      49      44      69      70      71
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-      49      70      71      68      49      70      71      72
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-      86      76      92      90      92      76      86      87
-      88      98      99     100      88      98      99     101
-      94      93      98      88      90      92      97      88
-      94      96      97      88      88      89      90      92
-      88      89      90      91      89      90      92      97
-      89      88      98      99      89      88      98      93
-      89      88      97      92      89      88      97      96
-      90      92      97      96      98      88      89      90
-      97      88      89      90      91      90      92      97
-      94      96      97      92      98      88      97      92
-      93      98      99     100      93      98      99     101
-      97      88      98      93      93      94      96      97
-      94      93      98      99      98      93      94      95
-      95      94      96      97      98      88      97      96
-      98      93      94      96     102     110     115     105
-     102     110     115     112     102     110     115     116
-     102     110     112     115     102     110     112     113
-     102     110     112     114     115     105     107     102
-     106     105     107     102     121     105     107     102
-     103     102     107     105     103     102     107     108
-     103     102     107     109     103     102     110     115
-     103     102     110     112     103     102     110     111
-     104     102     107     105     104     102     107     108
-     104     102     107     109     104     102     110     115
-     104     102     110     112     104     102     110     111
-     105     121     126     125     105     121     126     117
-     120     119     121     105     118     119     121     105
-     112     110     115     105     111     110     115     105
-     110     112     115     105     113     112     115     105
-     114     112     115     105     110     102     107     105
-     106     105     115     110     106     105     115     112
-     106     105     115     116     106     105     107     108
-     106     105     107     109     106     105     121     126
-     106     105     121     119     107     105     115     110
-     107     105     115     112     107     105     115     116
-     107     105     121     126     107     105     121     119
-     107     102     110     115     107     102     110     112
-     107     102     110     111     115     105     107     108
-     121     105     107     108     110     102     107     108
-     115     105     107     109     121     105     107     109
-     110     102     107     109     121     105     115     110
-     113     112     115     110     114     112     115     110
-     110     112     115     116     111     110     115     112
-     111     110     115     116     111     110     112     115
-     111     110     112     113     111     110     112     114
-     121     105     115     112     112     110     115     116
-     115     110     112     113     113     112     115     116
-     115     110     112     114     114     112     115     116
-     115     105     121     126     115     105     121     119
-     121     105     115     116     117     127     128     129
-     117     127     128     130     123     122     127     117
-     119     121     126     117     123     125     126     117
-     117     118     119     121     117     118     119     120
-     118     119     121     126     118     117     127     128
-     118     117     127     122     118     117     126     121
-     118     117     126     125     119     121     126     125
-     127     117     118     119     126     117     118     119
-     120     119     121     126     123     125     126     121
-     127     117     126     121     122     127     128     129
-     122     127     128     130     126     117     127     122
-     122     123     125     126     123     122     127     128
-     127     122     123     124     124     123     125     126
-     127     117     126     125     127     122     123     125
-
-       0 !NIMPHI: impropers
-
-
-       0 !NDON: donors
-
-
-       0 !NACC: acceptors
-
-
-       0 !NNB
-
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0
-
-       1       0 !NGRP
-       0       0       0
-
diff --git a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/for_visualization/psf_file_created_by_topotools/cnad-cnt_orig.psf b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/for_visualization/psf_file_created_by_topotools/cnad-cnt_orig.psf
deleted file mode 100644
index cb8d7eda97..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/for_visualization/psf_file_created_by_topotools/cnad-cnt_orig.psf
+++ /dev/null
@@ -1,489 +0,0 @@
-PSF
-
-       1 !NTITLE
- REMARKS VMD generated structure x-plor psf file
-
-     101 !NATOM
-       1      2         1    1      0.000000       10.0000           0
-       2      2         1    1      0.000000       10.0000           0
-       3      2         1    1      0.000000       10.0000           0
-       4      2         1    1      0.000000       10.0000           0
-       5      2         1    1      0.000000       10.0000           0
-       6      2         1    1      0.000000       10.0000           0
-       7      2         1    1      0.000000       10.0000           0
-       8      2         1    1      0.000000       10.0000           0
-       9      2         1    1      0.000000       10.0000           0
-      10      2         1    1      0.000000       10.0000           0
-      11      2         1    1      0.000000       10.0000           0
-      12      2         1    1      0.000000       10.0000           0
-      13      2         1    1      0.000000       10.0000           0
-      14      2         1    1      0.000000       10.0000           0
-      15      2         1    1      0.000000       10.0000           0
-      16      2         1    1      0.000000       10.0000           0
-      17      2         1    1      0.000000       10.0000           0
-      18      2         1    1      0.000000       10.0000           0
-      19      2         1    1      0.000000       10.0000           0
-      20      2         1    1      0.000000       10.0000           0
-      21      2         1    1      0.000000       10.0000           0
-      22      2         1    1      0.000000       10.0000           0
-      23      2         1    1      0.000000       10.0000           0
-      24      2         1    1      0.000000       10.0000           0
-      25      2         1    1      0.000000       10.0000           0
-      26      2         1    1      0.000000       10.0000           0
-      27      2         1    1      0.000000       10.0000           0
-      28      2         1    1      0.000000       10.0000           0
-      29      2         1    1      0.000000       10.0000           0
-      30      2         1    1      0.000000       10.0000           0
-      31      2         1    1      0.000000       10.0000           0
-      32      2         1    1      0.000000       10.0000           0
-      33      2         1    1      0.000000       10.0000           0
-      34      2         1    1      0.000000       10.0000           0
-      35      2         1    1      0.000000       10.0000           0
-      36      2         1    1      0.000000       10.0000           0
-      37      2         1    1      0.000000       10.0000           0
-      38      2         1    1      0.000000       10.0000           0
-      39      2         1    1      0.000000       10.0000           0
-      40      2         1    1      0.000000       10.0000           0
-      41      2         1    1      0.000000       10.0000           0
-      42      2         1    1      0.000000       10.0000           0
-      43      2         1    1      0.000000       10.0000           0
-      44      2         1    1      0.000000       10.0000           0
-      45      2         1    1      0.000000       10.0000           0
-      46      2         1    1      0.000000       10.0000           0
-      47      2         1    1      0.000000       10.0000           0
-      48      2         1    1      0.000000       10.0000           0
-      49      2         1    1      0.000000       10.0000           0
-      50      2         1    1      0.000000       10.0000           0
-      51      2         1    1      0.000000       10.0000           0
-      52      2         1    1      0.000000       10.0000           0
-      53      2         1    1      0.000000       10.0000           0
-      54      2         1    1      0.000000       10.0000           0
-      55      2         1    1      0.000000       10.0000           0
-      56      2         1    1      0.000000       10.0000           0
-      57      2         1    1      0.000000       10.0000           0
-      58      2         1    1      0.000000       10.0000           0
-      59      2         1    1      0.000000       10.0000           0
-      60      2         1    1      0.000000       10.0000           0
-      61      2         1    1      0.000000       10.0000           0
-      62      2         1    1      0.000000       10.0000           0
-      63      2         1    1      0.000000       10.0000           0
-      64      2         1    1      0.000000       10.0000           0
-      65      2         1    1      0.000000       10.0000           0
-      66      2         1    1      0.000000       10.0000           0
-      67      2         1    1      0.000000       10.0000           0
-      68      2         1    1      0.000000       10.0000           0
-      69      2         1    1      0.000000       10.0000           0
-      70      2         1    1      0.000000       10.0000           0
-      71      2         1    1      0.000000       10.0000           0
-      72      2         1    1      0.000000       10.0000           0
-      73      1         9    9     -0.180000       10.0000           0
-      74      1         4    4      0.090000       10.0000           0
-      75      1         4    4      0.090000       10.0000           0
-      76      1         9    9     -0.090000       10.0000           0
-      77      1         4    4      0.090000       10.0000           0
-      78      1         10   10    -0.180000       10.0000           0
-      79      1         5    5      0.090000       10.0000           0
-      80      1         5    5      0.090000       10.0000           0
-      81      1         11   11    -0.090000       10.0000           0
-      82      1         4    4      0.090000       10.0000           0
-      83      1         10   10    -0.180000       10.0000           0
-      84      1         5    5      0.090000       10.0000           0
-      85      1         5    5      0.090000       10.0000           0
-      86      1         12   12    -0.090000       10.0000           0
-      87      1         4    4      0.090000       10.0000           0
-      88      1         8    8      0.280000       10.0000           0
-      89      1         16   16    -0.710000       10.0000           0
-      90      1         7    7      0.340000       10.0000           0
-      91      1         3    3      0.120000       10.0000           0
-      92      1         14   14    -0.050000       10.0000           0
-      93      1         15   15    -0.740000       10.0000           0
-      94      1         7    7      0.500000       10.0000           0
-      95      1         3    3      0.130000       10.0000           0
-      96      1         15   15    -0.750000       10.0000           0
-      97      1         8    8      0.430000       10.0000           0
-      98      1         6    6      0.460000       10.0000           0
-      99      1         13   13    -0.770000       10.0000           0
-     100      1         2    2      0.380000       10.0000           0
-     101      1         2    2      0.380000       10.0000           0
-
-     134 !NBOND: bonds
-       1       2       1      22       2       3       2       5
-       3      24       3       4       4       7       4      29
-       5       6       6       7       6       9       7       8
-       8      33       8      11       9      10      10      13
-      10      11      11      12      12      15      12      37
-      13      14      14      17      14      15      15      16
-      16      19      16      41      17      18      18      21
-      18      19      19      20      20      23      20      45
-      21      22      22      23      23      24      24      25
-      25      26      25      46      26      27      26      29
-      27      48      27      28      28      31      28      53
-      29      30      30      31      30      33      31      32
-      32      57      32      35      33      34      34      37
-      34      35      35      36      36      39      36      61
-      37      38      38      41      38      39      39      40
-      40      43      40      65      41      42      42      45
-      42      43      43      44      44      47      44      69
-      45      46      46      47      47      48      48      49
-      49      50      49      70      50      51      50      53
-      51      72      51      52      52      55      53      54
-      54      55      54      57      55      56      56      59
-      57      58      58      61      58      59      59      60
-      60      63      61      62      62      65      62      63
-      63      64      64      67      65      66      66      69
-      66      67      67      68      68      71      69      70
-      70      71      71      72      73      81      73      74
-      73      75      73      78      76      78      76      77
-      76      92      76      86      78      79      78      80
-      81      86      81      83      81      82      83      86
-      83      84      83      85      86      87      88      89
-      88      97      88      98      89      90      90      91
-      90      92      92      97      93      98      93      94
-      94      95      94      96      96      97      98      99
-      99     100      99     101
-
-     252 !NTHETA: angles
-       2       1      22       1       2       3       1       2       5
-       3       2       5       2       3      24       2       3       4
-       4       3      24       3       4       7       3       4      29
-       7       4      29       2       5       6       5       6       7
-       5       6       9       7       6       9       4       7       6
-       4       7       8       6       7       8       7       8      33
-       7       8      11      11       8      33       6       9      10
-       9      10      13       9      10      11      11      10      13
-       8      11      10       8      11      12      10      11      12
-      11      12      15      11      12      37      15      12      37
-      10      13      14      13      14      17      13      14      15
-      15      14      17      12      15      14      12      15      16
-      14      15      16      15      16      19      15      16      41
-      19      16      41      14      17      18      17      18      21
-      17      18      19      19      18      21      16      19      18
-      16      19      20      18      19      20      19      20      23
-      19      20      45      23      20      45      18      21      22
-       1      22      21       1      22      23      21      22      23
-      20      23      22      20      23      24      22      23      24
-       3      24      23       3      24      25      23      24      25
-      24      25      26      24      25      46      26      25      46
-      25      26      27      25      26      29      27      26      29
-      26      27      48      26      27      28      28      27      48
-      27      28      31      27      28      53      31      28      53
-       4      29      26       4      29      30      26      29      30
-      29      30      31      29      30      33      31      30      33
-      28      31      30      28      31      32      30      31      32
-      31      32      57      31      32      35      35      32      57
-       8      33      30       8      33      34      30      33      34
-      33      34      37      33      34      35      35      34      37
-      32      35      34      32      35      36      34      35      36
-      35      36      39      35      36      61      39      36      61
-      12      37      34      12      37      38      34      37      38
-      37      38      41      37      38      39      39      38      41
-      36      39      38      36      39      40      38      39      40
-      39      40      43      39      40      65      43      40      65
-      16      41      38      16      41      42      38      41      42
-      41      42      45      41      42      43      43      42      45
-      40      43      42      40      43      44      42      43      44
-      43      44      47      43      44      69      47      44      69
-      20      45      42      20      45      46      42      45      46
-      25      46      45      25      46      47      45      46      47
-      44      47      46      44      47      48      46      47      48
-      27      48      47      27      48      49      47      48      49
-      48      49      50      48      49      70      50      49      70
-      49      50      51      49      50      53      51      50      53
-      50      51      72      50      51      52      52      51      72
-      51      52      55      28      53      50      28      53      54
-      50      53      54      53      54      55      53      54      57
-      55      54      57      52      55      54      52      55      56
-      54      55      56      55      56      59      32      57      54
-      32      57      58      54      57      58      57      58      61
-      57      58      59      59      58      61      56      59      58
-      56      59      60      58      59      60      59      60      63
-      36      61      58      36      61      62      58      61      62
-      61      62      65      61      62      63      63      62      65
-      60      63      62      60      63      64      62      63      64
-      63      64      67      40      65      62      40      65      66
-      62      65      66      65      66      69      65      66      67
-      67      66      69      64      67      66      64      67      68
-      66      67      68      67      68      71      44      69      66
-      44      69      70      66      69      70      49      70      69
-      49      70      71      69      70      71      68      71      70
-      68      71      72      70      71      72      51      72      71
-      73      81      82      73      81      83      73      81      86
-      73      78      80      73      78      79      74      73      75
-      76      92      90      76      92      97      76      86      87
-      76      86      83      76      86      81      76      78      80
-      76      78      79      73      78      76      77      76      92
-      78      76      92      77      76      78      75      73      78
-      74      73      78      78      73      81      79      78      80
-      81      86      87      81      86      83      81      83      85
-      81      83      84      81      83      86      75      73      81
-      74      73      81      83      86      87      82      81      83
-      84      83      85      85      83      86      84      83      86
-      82      81      86      83      81      86      86      76      92
-      77      76      86      78      76      86      88      98      93
-      88      89      90      89      88      97      89      90      91
-      88      97      92      92      97      96      89      90      92
-      91      90      92      93      94      96      93      94      95
-      94      93      98      95      94      96      88      97      96
-      94      96      97      90      92      97      98      99     101
-      98      99     100      97      88      98      89      88      98
-      93      98      99      88      98      99     100      99     101
-
-     457 !NPHI: dihedrals
-      22       1       2       3      22       1       2       5
-       2       1      22      21       2       1      22      23
-       1       2       3      24       1       2       3       4
-       5       2       3      24       5       2       3       4
-       1       2       5       6       3       2       5       6
-       2       3      24      23       2       3      24      25
-       4       3      24      23       4       3      24      25
-       2       3       4       7       2       3       4      29
-      24       3       4       7      24       3       4      29
-       3       4       7       6       3       4       7       8
-      29       4       7       6      29       4       7       8
-       3       4      29      26       3       4      29      30
-       7       4      29      26       7       4      29      30
-       2       5       6       7       2       5       6       9
-       5       6       7       4       5       6       7       8
-       9       6       7       4       9       6       7       8
-       5       6       9      10       7       6       9      10
-       4       7       8      33       4       7       8      11
-       6       7       8      33       6       7       8      11
-       7       8      33      30       7       8      33      34
-      11       8      33      30      11       8      33      34
-       7       8      11      10       7       8      11      12
-      33       8      11      10      33       8      11      12
-       6       9      10      13       6       9      10      11
-       9      10      13      14      11      10      13      14
-       9      10      11       8       9      10      11      12
-      13      10      11       8      13      10      11      12
-       8      11      12      15       8      11      12      37
-      10      11      12      15      10      11      12      37
-      11      12      15      14      11      12      15      16
-      37      12      15      14      37      12      15      16
-      11      12      37      34      11      12      37      38
-      15      12      37      34      15      12      37      38
-      10      13      14      17      10      13      14      15
-      13      14      17      18      15      14      17      18
-      13      14      15      12      13      14      15      16
-      17      14      15      12      17      14      15      16
-      12      15      16      19      12      15      16      41
-      14      15      16      19      14      15      16      41
-      15      16      19      18      15      16      19      20
-      41      16      19      18      41      16      19      20
-      15      16      41      38      15      16      41      42
-      19      16      41      38      19      16      41      42
-      14      17      18      21      14      17      18      19
-      17      18      21      22      19      18      21      22
-      17      18      19      16      17      18      19      20
-      21      18      19      16      21      18      19      20
-      16      19      20      23      16      19      20      45
-      18      19      20      23      18      19      20      45
-      19      20      23      22      19      20      23      24
-      45      20      23      22      45      20      23      24
-      19      20      45      42      19      20      45      46
-      23      20      45      42      23      20      45      46
-      18      21      22       1      18      21      22      23
-       1      22      23      20       1      22      23      24
-      21      22      23      20      21      22      23      24
-      20      23      24       3      20      23      24      25
-      22      23      24       3      22      23      24      25
-       3      24      25      26       3      24      25      46
-      23      24      25      26      23      24      25      46
-      24      25      26      27      24      25      26      29
-      46      25      26      27      46      25      26      29
-      24      25      46      45      24      25      46      47
-      26      25      46      45      26      25      46      47
-      25      26      27      48      25      26      27      28
-      29      26      27      48      29      26      27      28
-      25      26      29       4      25      26      29      30
-      27      26      29       4      27      26      29      30
-      26      27      48      47      26      27      48      49
-      28      27      48      47      28      27      48      49
-      26      27      28      31      26      27      28      53
-      48      27      28      31      48      27      28      53
-      27      28      31      30      27      28      31      32
-      53      28      31      30      53      28      31      32
-      27      28      53      50      27      28      53      54
-      31      28      53      50      31      28      53      54
-       4      29      30      31       4      29      30      33
-      26      29      30      31      26      29      30      33
-      29      30      31      28      29      30      31      32
-      33      30      31      28      33      30      31      32
-      29      30      33       8      29      30      33      34
-      31      30      33       8      31      30      33      34
-      28      31      32      57      28      31      32      35
-      30      31      32      57      30      31      32      35
-      31      32      57      54      31      32      57      58
-      35      32      57      54      35      32      57      58
-      31      32      35      34      31      32      35      36
-      57      32      35      34      57      32      35      36
-       8      33      34      37       8      33      34      35
-      30      33      34      37      30      33      34      35
-      33      34      37      12      33      34      37      38
-      35      34      37      12      35      34      37      38
-      33      34      35      32      33      34      35      36
-      37      34      35      32      37      34      35      36
-      32      35      36      39      32      35      36      61
-      34      35      36      39      34      35      36      61
-      35      36      39      38      35      36      39      40
-      61      36      39      38      61      36      39      40
-      35      36      61      58      35      36      61      62
-      39      36      61      58      39      36      61      62
-      12      37      38      41      12      37      38      39
-      34      37      38      41      34      37      38      39
-      37      38      41      16      37      38      41      42
-      39      38      41      16      39      38      41      42
-      37      38      39      36      37      38      39      40
-      41      38      39      36      41      38      39      40
-      36      39      40      43      36      39      40      65
-      38      39      40      43      38      39      40      65
-      39      40      43      42      39      40      43      44
-      65      40      43      42      65      40      43      44
-      39      40      65      62      39      40      65      66
-      43      40      65      62      43      40      65      66
-      16      41      42      45      16      41      42      43
-      38      41      42      45      38      41      42      43
-      41      42      45      20      41      42      45      46
-      43      42      45      20      43      42      45      46
-      41      42      43      40      41      42      43      44
-      45      42      43      40      45      42      43      44
-      40      43      44      47      40      43      44      69
-      42      43      44      47      42      43      44      69
-      43      44      47      46      43      44      47      48
-      69      44      47      46      69      44      47      48
-      43      44      69      66      43      44      69      70
-      47      44      69      66      47      44      69      70
-      20      45      46      25      20      45      46      47
-      42      45      46      25      42      45      46      47
-      25      46      47      44      25      46      47      48
-      45      46      47      44      45      46      47      48
-      44      47      48      27      44      47      48      49
-      46      47      48      27      46      47      48      49
-      27      48      49      50      27      48      49      70
-      47      48      49      50      47      48      49      70
-      48      49      50      51      48      49      50      53
-      70      49      50      51      70      49      50      53
-      48      49      70      69      48      49      70      71
-      50      49      70      69      50      49      70      71
-      49      50      51      72      49      50      51      52
-      53      50      51      72      53      50      51      52
-      49      50      53      28      49      50      53      54
-      51      50      53      28      51      50      53      54
-      50      51      72      71      52      51      72      71
-      50      51      52      55      72      51      52      55
-      51      52      55      54      51      52      55      56
-      28      53      54      55      28      53      54      57
-      50      53      54      55      50      53      54      57
-      53      54      55      52      53      54      55      56
-      57      54      55      52      57      54      55      56
-      53      54      57      32      53      54      57      58
-      55      54      57      32      55      54      57      58
-      52      55      56      59      54      55      56      59
-      55      56      59      58      55      56      59      60
-      32      57      58      61      32      57      58      59
-      54      57      58      61      54      57      58      59
-      57      58      61      36      57      58      61      62
-      59      58      61      36      59      58      61      62
-      57      58      59      56      57      58      59      60
-      61      58      59      56      61      58      59      60
-      56      59      60      63      58      59      60      63
-      59      60      63      62      59      60      63      64
-      36      61      62      65      36      61      62      63
-      58      61      62      65      58      61      62      63
-      61      62      65      40      61      62      65      66
-      63      62      65      40      63      62      65      66
-      61      62      63      60      61      62      63      64
-      65      62      63      60      65      62      63      64
-      60      63      64      67      62      63      64      67
-      63      64      67      66      63      64      67      68
-      40      65      66      69      40      65      66      67
-      62      65      66      69      62      65      66      67
-      65      66      69      44      65      66      69      70
-      67      66      69      44      67      66      69      70
-      65      66      67      64      65      66      67      68
-      69      66      67      64      69      66      67      68
-      64      67      68      71      66      67      68      71
-      67      68      71      70      67      68      71      72
-      44      69      70      49      44      69      70      71
-      66      69      70      49      66      69      70      71
-      49      70      71      68      49      70      71      72
-      69      70      71      68      69      70      71      72
-      68      71      72      51      70      71      72      51
-      73      81      86      76      73      81      86      83
-      73      81      86      87      73      81      83      86
-      73      81      83      84      73      81      83      85
-      86      76      78      73      77      76      78      73
-      92      76      78      73      74      73      78      76
-      74      73      78      79      74      73      78      80
-      74      73      81      86      74      73      81      83
-      74      73      81      82      75      73      78      76
-      75      73      78      79      75      73      78      80
-      75      73      81      86      75      73      81      83
-      75      73      81      82      76      92      97      96
-      76      92      97      88      91      90      92      76
-      89      90      92      76      83      81      86      76
-      82      81      86      76      81      83      86      76
-      84      83      86      76      85      83      86      76
-      81      73      78      76      77      76      86      81
-      77      76      86      83      77      76      86      87
-      77      76      78      79      77      76      78      80
-      77      76      92      97      77      76      92      90
-      78      76      86      81      78      76      86      83
-      78      76      86      87      78      76      92      97
-      78      76      92      90      78      73      81      86
-      78      73      81      83      78      73      81      82
-      86      76      78      79      92      76      78      79
-      81      73      78      79      86      76      78      80
-      92      76      78      80      81      73      78      80
-      92      76      86      81      84      83      86      81
-      85      83      86      81      81      83      86      87
-      82      81      86      83      82      81      86      87
-      82      81      83      86      82      81      83      84
-      82      81      83      85      92      76      86      83
-      83      81      86      87      86      81      83      84
-      84      83      86      87      86      81      83      85
-      85      83      86      87      86      76      92      97
-      86      76      92      90      92      76      86      87
-      88      98      99     100      88      98      99     101
-      94      93      98      88      90      92      97      88
-      94      96      97      88      88      89      90      92
-      88      89      90      91      89      90      92      97
-      89      88      98      99      89      88      98      93
-      89      88      97      92      89      88      97      96
-      90      92      97      96      98      88      89      90
-      97      88      89      90      91      90      92      97
-      94      96      97      92      98      88      97      92
-      93      98      99     100      93      98      99     101
-      97      88      98      93      93      94      96      97
-      94      93      98      99      98      93      94      95
-      95      94      96      97      98      88      97      96
-      98      93      94      96
-
-       0 !NIMPHI: impropers
-
-
-       0 !NDON: donors
-
-
-       0 !NACC: acceptors
-
-
-       0 !NNB
-
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0
-
-       1       0 !NGRP
-       0       0       0
-
diff --git a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/run.in.nvt
deleted file mode 100644
index 5c1d2d4172..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/run.in.nvt
+++ /dev/null
@@ -1,46 +0,0 @@
-###########################################################
-# Interaction of a carbon nanotube with a pair of mystery
-# molecules (extracted from the cnat-cnt.data/in files).
-###########################################################
-#
-# define the system being simulated:
-
-# -- init section --
-include system.in.init
-
-# -- atom definition section --
-
-read_data system.data
-
-# -- settings section --
-
-include system.in.settings
-
-# -- run section --
-
-
-timestep        0.05
-dump            1 all custom 2000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-# The Nose-Hoover thermostat used with "fix nvt" can produce very odd-looking
-# dynamics in dilute systems with few atoms (such as this one).
-# Commenting this next line out:
-
-# fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-
-# Alternately, I receive fewer questions if I use langevin/nve instead:
-fix fxlan all langevin 300.0 300.0 1000.0 48279 scale 3 1.5
-fix fxnve all nve
-
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo          500  # time interval for printing out "thermo" data
-#thermo_modify  flush yes
-
-#restart         1000000  restart_nvt
-
-run		500000
-
-write_restart  system_after_nvt.rst
-
-
diff --git a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/system.lt b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/system.lt
deleted file mode 100644
index 70fdb7548b..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/system.lt
+++ /dev/null
@@ -1,29 +0,0 @@
-#Define the CNT and CNAD molecules, by including the files which define them
-import cnt.lt
-import cnad.lt
-
-# The cnt's center was originally at position 10,10,10, 
-# so I moved it back to the origin
-cnt = new CNT.move(-10,-10,-10)
-
-# Rotation around the center of mass does not work (yet),
-# so instead you have to move the molecule to the origin,
-# rotate it, and move it back to where you want it.
-# That's why the next line contains move().rot().move()
-# I'll add center-of-mass rotation as a later feature.
-
-cnad1 = new CNAD.move(0.611276,-0.0237931,-0.0487586).rot(90,0,1,0).move(-7,0,0)
-cnad2 = new CNAD.move(0.611276,-0.0237931,-0.0487586).rot(-90,0,1,0).move(7,0,0)
-
-
-# You can leave the periodic boundary conditions unspecified
-# and change them later,  OR  you can declare them 
-# using the "write_once("Data Boundary") {}" command:
-
-write_once("Data Boundary")
-{
-  0    50.0  xlo xhi
-  0    50.0  ylo yhi
-  0    50.0  zlo zhi
-}
-
diff --git a/tools/moltemplate/examples/all_atom_examples/hexadecane/README.TXT b/tools/moltemplate/examples/all_atom_examples/hexadecane/README.TXT
deleted file mode 100644
index 325cc95bd4..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/hexadecane/README.TXT
+++ /dev/null
@@ -1,38 +0,0 @@
-This example is a simple simulation of 288 hexadecane molecules in a box at
-room temperature and atmospheric pressure.  Please read the WARNING.TXT file.
-
--------- REQUIREMENTS: ---------
-This example requires building LAMMPS with the "USER-MISC" package.
-(because it uses dihedral_style fourier)
-To do this, type "make yes-user-misc" before compiling LAMMPS.
- http://lammps.sandia.gov/doc/Section_start.html#start_3
-
-More detailed instructions on how to build LAMMPS input files and 
-run a short simulation are provided in other README files:
-
-step 1) to setup the LAMMPS input files, run this file:
-README_setup.sh
-
-step 2) to run LAMMPS, follow the instructions in this file:
-README_run.sh
-
------------- NOTE: There are two versions of this example. ----------------
-
-Both examples use the same force-field parameters.
-
-1) In this directory, all of the force-field parameters are listed explicitly
-in the "alkanes.lt" file (located in the "moltemplate_files" directory).
-This allows the user to manually control all of the force-field details.
-
-2) However, there is an alternate version of this example in the 
-"../AMBER_force_field_examples" directory.
-In that version, the force-fields are loaded from a much larger file named
-"gaff.lt" which contains all of the parameters in the AMBER GAFF force-field
-database.  The "gaff.lt" is similar to the "alkanes.lt" file except that
-it is larger (because it contains information for nearly all small organic
-molecules).  It is located in a different directory (in the "common" directory).
-
-Relying on "gaff.lt" frees the user from the drudgery of manually specifying
-all of these force-field details for every molecule.  (However, the user must
-be careful to choose @atom-type names which match AMBER GAFF conventions,
-such as "c3" and "h1", in this example.)
diff --git a/tools/moltemplate/examples/all_atom_examples/hexadecane/README_run.sh b/tools/moltemplate/examples/all_atom_examples/hexadecane/README_run.sh
deleted file mode 100755
index 8b01ab92d7..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/hexadecane/README_run.sh
+++ /dev/null
@@ -1,39 +0,0 @@
-# --- Running LAMMPS ---
-# -------- REQUIREMENTS: ---------
-# 1) This example requires building LAMMPS with the "USER-MISC" package.
-#    (because it makes use of "gaff.lt" which uses dihedral_style fourier)
-#    To do this, type "make yes-user-misc" before compiling LAMMPS.
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# -------- PREREQUISITES: --------
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_linux" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_linux -i run.in.npt  # minimization and simulation at constant pressure
-lmp_linux -i run.in.nvt  # minimization and simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation might be ignored when beginning the simulation at constant 
-#       volume.  (This is because restart files in LAMMPS don't always work,
-#       and I was spending a lot of time trying to convince people it was a
-#       LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
-#       Read the "run.in.nvt" file to find out how to use the "read_restart"
-#       command to load the results of the pressure-equilibration simulation,
-#       before beginning a constant-volume run.
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_linux -i run.in.npt
-#mpirun -np 4 lmp_linux -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom_examples/hexadecane/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/hexadecane/README_setup.sh
deleted file mode 100755
index f632ada119..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/hexadecane/README_setup.sh
+++ /dev/null
@@ -1,25 +0,0 @@
-# -------- REQUIREMENTS: ---------
-#  You must define your MOLTEMPLATE_PATH environment variable
-#  and set it to the "common" subdirectory of your moltemplate distribution.
-#  (See the "Installation" section in the moltemplate manual.)
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-  mv -f system.data system.in* ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-
-cd ../
diff --git a/tools/moltemplate/examples/all_atom_examples/hexadecane/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/hexadecane/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/hexadecane/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom_examples/hexadecane/WARNING.TXT b/tools/moltemplate/examples/all_atom_examples/hexadecane/WARNING.TXT
deleted file mode 100644
index faf178fbc2..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/hexadecane/WARNING.TXT
+++ /dev/null
@@ -1,16 +0,0 @@
-# -------- WARNING: --------
-
-This software is experimental, and the force-fields and equilbration protocols
-have not been tested carefully by me.  There is no gaurantee that the simulation
-will reproduce the behavior of real hexadecane molecules, 
-(or even of hexadecane molecules simulated using AMBER, which should
- be using the same force-field).
-
-# -------- REQUEST FOR HELP: --------
-
-However, if you notice a problem with this example, please report it.
-I confess I do not have a lot of experience running all-atom simulations.
-Peer-review is the only way to improve this software (or any software).
-Other suggestions are also welcome!
-
-(Contact jewett.aij@gmail.com, 2014-4-19)
diff --git a/tools/moltemplate/examples/all_atom_examples/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg b/tools/moltemplate/examples/all_atom_examples/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg
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diff --git a/tools/moltemplate/examples/all_atom_examples/hexadecane/moltemplate_files/alkanes.lt b/tools/moltemplate/examples/all_atom_examples/hexadecane/moltemplate_files/alkanes.lt
deleted file mode 100644
index ee8cbadb5c..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/hexadecane/moltemplate_files/alkanes.lt
+++ /dev/null
@@ -1,78 +0,0 @@
-
-Alkanes {
-
-  # LAMMPS offers many different force-field styles and atom-styles.
-  # We must select which kind of atoms and force fields we want to use.
-  # (This will effect the syntax of the "_coeff" commands below.)
-
-  write_once("In Init") {
-    # Default styles and settings for AMBER based force-fields:
-    units           real
-    atom_style      full
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid fourier
-    #improper_style  hybrid cvff
-    pair_style      hybrid lj/charmm/coul/long 9.0 10.0 10.0
-    kspace_style    pppm 0.0001
-    pair_modify     shift yes
-    pair_modify     mix arithmetic
-    special_bonds   amber
-  }
-
-  # The "Alkanes" object contains the definition of atoms, bonds, bond-angles,
-  # and all of the force-field parameters for simple n-Alkanes.
-  # (These parameters were taken from the January 2013 version of the 
-  #  AMBER GAFF force-field.  See "common/gaff.lt" for details.)
-
-  # atom-type  mass
-
-  write_once("Data Masses") {
-    @atom:c3   12.01
-    @atom:h1   1.008
-  }
-
-  # Pairwise (non-bonded) force-field parameters:
-
-  write_once("In Settings") {
-    pair_coeff @atom:c3 @atom:c3 lj/charmm/coul/long 0.1094 1.9080
-    pair_coeff @atom:h1 @atom:h1 lj/charmm/coul/long 0.0157 1.3870
-  }
-
-  #  Rules for determining 3 and 4-body bonded interactions by type
-
-  # angle-type       atomType1 atomType2 atomType3  bondType1 bondType2
-
-  write_once("Data Angles By Type") {
-    @angle:CCC  @atom:c3 @atom:c3 @atom:c3   @bond:*   @bond:*
-    @angle:CCH  @atom:c3 @atom:c3 @atom:h1   @bond:*   @bond:*
-    @angle:HCH  @atom:h1 @atom:c3 @atom:h1   @bond:*   @bond:*
-  }
-
-  # dihedral-type AtomType1 AtomType2 AtomType3 AtomType4 bondType1 btyp2 btyp3
-
-  write_once("Data Dihedrals By Type") {
-    @dihedral:XCCX @atom:*  @atom:c3 @atom:c3 @atom:*    @bond:* @bond:* @bond:*
-    @dihedral:CCCC @atom:c3 @atom:c3 @atom:c3 @atom:c3   @bond:* @bond:* @bond:*
-  }
-
-  # Parameters for these new angular interactions must be defined. (I recommend 
-  # putting all force-field parameters (coeffs) in the "In Settings" section.)
-
-  write_once("In Settings") {
-
-    #           bond-type              k     r0
-    bond_coeff  @bond:CC  harmonic   303.1 1.5350
-    bond_coeff  @bond:CH  harmonic   335.9 1.0930
-
-    #            angle-type             k    theta0
-    angle_coeff  @angle:CCC  harmonic 63.210 110.630
-    angle_coeff  @angle:CCH  harmonic 46.360 110.070
-    angle_coeff  @angle:HCH  harmonic 39.180 109.550
-
-    #                  dihedral-type
-    dihedral_coeff @dihedral:XCCX fourier 1 0.155555555556 3 0.0
-    dihedral_coeff @dihedral:CCCC fourier 3 0.18 3 0.0 0.25 2 180.0 0.2 1 180.0
-  }
-
-} # Alkanes
diff --git a/tools/moltemplate/examples/all_atom_examples/hexadecane/moltemplate_files/ch2group.lt b/tools/moltemplate/examples/all_atom_examples/hexadecane/moltemplate_files/ch2group.lt
deleted file mode 100644
index e8c5b3bd08..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/hexadecane/moltemplate_files/ch2group.lt
+++ /dev/null
@@ -1,46 +0,0 @@
-
-import "alkanes.lt"   # <-- Defines the atoms and force-field used for Alkanes
-
-
-CH2 inherits Alkanes {
-
-  # atom-id  mol-id atom-type  charge    x        y              z
-
-  write("Data Atoms") {
-    $atom:C  $mol:... @atom:c3 -0.120  0.000  0.000             0.000
-    $atom:H1 $mol:... @atom:h1  0.060  0.000  0.63104384422426  0.892430762954
-    $atom:H2 $mol:... @atom:h1  0.060  0.000  0.63104384422426 -0.892430762954
-  }
-
-  #  Note: The "..." in "$mol:..." tells moltemplate that this molecule may
-  #        be a part of a larger molecule, and (if so) to use the larger
-  #        parent object's molecule id number as it's own.
-  #        The CH2 group is part of the Hexadecane molecule.
-
-  # Now specify which pairs of atoms are bonded:
-  # bond-id   bond-type   atom-id1  atom-id2
-
-  write('Data Bonds') {
-    $bond:b1 @bond:CH  $atom:C $atom:H1
-    $bond:b2 @bond:CH  $atom:C $atom:H2
-  }
-
-} # CH2
-
-
-
-
-# Atom charges for this example were taken from the OPLSAA force field file:
-# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-#
-######### (scratchwork calculations for the atomic coordinates) #########
-# Lcc = 1.5350 # length of the C-C bond (Sp3)
-# Lch = 1.0930 # length of the C-H bond
-# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
-# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
-# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
-#                             # 0.5*DeltaYc = 0.4431163316030377
-# DeltaZh = Lch*sin(theta/2)  # = 0.8924307629540046
-# DeltaYh = Lch*cos(theta/2)  # = 0.6310438442242609
-
-
diff --git a/tools/moltemplate/examples/all_atom_examples/hexadecane/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/all_atom_examples/hexadecane/moltemplate_files/ch3group.lt
deleted file mode 100644
index f06e958dc7..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/hexadecane/moltemplate_files/ch3group.lt
+++ /dev/null
@@ -1,46 +0,0 @@
-
-import "alkanes.lt"   # <-- Defines the atoms and force-field used for Alkanes
-
-
-CH3 inherits Alkanes {
-
-  # atom-id  mol-id atom-type   charge      x            y               z
-
-  write("Data Atoms") {
-    $atom:C  $mol:... @atom:c3 -0.180   0.000000     0.000000          0.000000
-    $atom:H1 $mol:... @atom:h1  0.060   0.000000   0.6310438442242609 0.8924307629540046
-    $atom:H2 $mol:... @atom:h1  0.060   0.000000   0.6310438442242609 -0.8924307629540046
-    $atom:H3 $mol:... @atom:h1  0.060  -0.8924307629540046 -0.6310438442242609 0.000000
-  }
-
-  #  Note: The "..." in "$mol:..." tells moltemplate that this molecule may
-  #        be a part of a larger molecule, and (if so) to use the larger
-  #        parent object's molecule id number as it's own.
-  #        The CH3 group is part of the Hexadecane molecule.
-
-  # Now specify which pairs of atoms are bonded:
-  # bond-id   bond-type   atom-id1  atom-id2
-
-  write('Data Bonds') {
-    $bond:b1 @bond:CH  $atom:C $atom:H1
-    $bond:b2 @bond:CH  $atom:C $atom:H2
-    $bond:b3 @bond:CH  $atom:C $atom:H3
-  }
-
-} # CH3
-
-
-
-# Atom charges for this example were taken from the OPLSAA force field file:
-# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-
-######### (scratchwork calculations for the atomic coordinates) #########
-# Lcc = 1.5350 # length of the C-C bond (Sp3)
-# Lch = 1.0930 # length of the C-H bond
-# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
-# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
-# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
-#                             # 0.5*DeltaYc = 0.4431163316030377
-# DeltaZh = Lch*sin(theta/2)  # = 0.8924307629540046
-# DeltaYh = Lch*cos(theta/2)  # = 0.6310438442242609
-
diff --git a/tools/moltemplate/examples/all_atom_examples/hexadecane/moltemplate_files/hexadecane.lt b/tools/moltemplate/examples/all_atom_examples/hexadecane/moltemplate_files/hexadecane.lt
deleted file mode 100644
index 93a59e36a9..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/hexadecane/moltemplate_files/hexadecane.lt
+++ /dev/null
@@ -1,85 +0,0 @@
-# This example looks complicated because I split the
-# hexadecane molecule into individual CH2 and CH3 monomers.
-#
-# I defined it this way so that you can easily modify 
-# it to change the length of the alkane chain.
-
-import "alkanes.lt"   # load the "Alkanes" force-field information
-import "ch2group.lt"  # load the definition of the "CH2" object
-import "ch3group.lt"  # load the definition of the "CH3" object
-
-
-Hexadecane inherits Alkanes {
-
-
-  # Create an array of 16 "CH2" objects distributed along the X axis
-
-  monomers = new CH2.move(0,0.4431163,0) [16].rot(180,1,0,0).move(1.2533223,0,0)
-
-  #   Each CH2 monomer is initial moved in the +Y direction by 0.43116
-  #   angstroms. Then it is rotated 180 degrees with respect to the
-  #   previous monomer, and moved 1.2533223 Angstroms down the X axis.
-
-  # ---- Now, modify the ends: ---
-  # Delete the CH2 groups at the beginning and end, and replace them with CH3.
-  # (Note: Alternately, instead of deleting the CH2 groups at each end, you
-  #  could modify them by adding an extra hydrogen atom to those carbons.)
-
-  delete monomers[0]
-  delete monomers[15]
-  endcap1 = new CH3
-  endcap2 = new CH3
-
-  # Move the CH3 groups to the correct location at either end of the chain:
-
-  endcap1.move(0,0.4431163,0)
-  endcap2.move(0,0.4431163,0).rot(180,0,0,1).move(18.7998345,0,0)
-
-  # Note: 18.7998345 = (16-1) * 1.2533223
-
-
-  # Now add a list of bonds connecting the carbon atoms together:
-
-  write('Data Bonds') {
-    $bond:b1 @bond:CC  $atom:endcap1/C $atom:monomers[1]/C
-    $bond:b2 @bond:CC  $atom:monomers[1]/C $atom:monomers[2]/C
-    $bond:b3 @bond:CC  $atom:monomers[2]/C $atom:monomers[3]/C
-    $bond:b4 @bond:CC  $atom:monomers[3]/C $atom:monomers[4]/C
-    $bond:b5 @bond:CC  $atom:monomers[4]/C $atom:monomers[5]/C
-    $bond:b6 @bond:CC  $atom:monomers[5]/C $atom:monomers[6]/C
-    $bond:b7 @bond:CC  $atom:monomers[6]/C $atom:monomers[7]/C
-    $bond:b8 @bond:CC  $atom:monomers[7]/C $atom:monomers[8]/C
-    $bond:b9  @bond:CC  $atom:monomers[8]/C  $atom:monomers[9]/C
-    $bond:b10 @bond:CC  $atom:monomers[9]/C  $atom:monomers[10]/C
-    $bond:b11 @bond:CC  $atom:monomers[10]/C  $atom:monomers[11]/C
-    $bond:b12 @bond:CC  $atom:monomers[11]/C  $atom:monomers[12]/C
-    $bond:b13 @bond:CC  $atom:monomers[12]/C  $atom:monomers[13]/C
-    $bond:b14 @bond:CC  $atom:monomers[13]/C  $atom:monomers[14]/C
-    $bond:b15 @bond:CC  $atom:monomers[14]/C $atom:endcap2/C
-  }
-
-                       # OPTIONAL:
-  create_var { $mol }  # Create a molecule ID number.  This number will
-                       # be shared by all of the atoms in this polymer.
-                       # In ch2group.lt, "$mol:..." refers to this number.
-
-} # Hexadecane
-
-
-
-
-
-
-
-
-
-
-######### (scratchwork calculations for the atomic coordinates) #########
-# Lcc = 1.5350 # length of the C-C bond (Sp3)
-# Lch = 1.0930 # length of the C-H bond
-# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
-# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
-# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
-#                             # 0.5*DeltaYc = 0.4431163316030377
-# DeltaZh = Lch*sin(theta/2)  # = 0.8924307629540046
-# DeltaYh = Lch*cos(theta/2)  # = 0.6310438442242609
diff --git a/tools/moltemplate/examples/all_atom_examples/hexadecane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/hexadecane/moltemplate_files/system.lt
deleted file mode 100644
index 4e0cfaec69..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/hexadecane/moltemplate_files/system.lt
+++ /dev/null
@@ -1,18 +0,0 @@
-import "hexadecane.lt"  # <- defines the "Hexadecane" molecule type.
-
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  62.4  xlo xhi
-   0.0  62.4  ylo yhi
-   0.0  62.4  zlo zhi
-}
-
-molecules = new Hexadecane [12].move(0, 0, 5.2)
-                           [12].move(0, 5.2, 0)
-                           [2].move(31.2, 0, 0)
-
-
-# NOTE: The spacing between molecules is large.  There should be extra room to
-# move during the initial stages of equilibration.  However, you will have to
-# run the simulation at NPT conditions later to compress the system to a 
-# more realistic density.
diff --git a/tools/moltemplate/examples/all_atom_examples/hexadecane/run.in.npt b/tools/moltemplate/examples/all_atom_examples/hexadecane/run.in.npt
deleted file mode 100644
index 9793764643..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/hexadecane/run.in.npt
+++ /dev/null
@@ -1,85 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, or run it using ./README_sh.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       system.data
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-# To avvoid explosions, I have a 4-step equilibraion process (expand, minimize, 
-# reorient, compress).  The system (as defined in the "system.data" file) 
-# is already expanded.  That means there are 3 steps left:
-
-dump            dumpeq1 all custom 50 traj_eq1_min.lammpstrj id mol type x y z ix iy iz
-thermo          50
-
-# -- Equilibration: part 1: initial minimization --
-
-# Note: In general, it's always a good idea to minimize the system at first.
-
-minimize 1.0e-5 1.0e-7 100000 400000
-undump          dumpeq1
-
-write_data   system_after_eq1_min.data
-
-# -- Equilibration part 2: reorienting the molecules (NVT) --
-
-timestep        1.0
-dump dumpeq2 all custom 200 traj_eq2_reorient.lammpstrj id mol type x y z ix iy iz
-
-# Run the system at high temperature (at constant volume) to reorient the
-# the molecules (which would otherwise be pointing in the same direction).
-
-# To speed it up, I randomize the atomic positions for a few thousand steps 
-# using fix langevin (and fix nve).  Then I switch to fix nvt (Nose-Hoover).
-# (If I start with fix nvt (Nose-Hoover), it seems to get "stuck" for a while.)
-
-
-fix fxlan all langevin  900.0 900.0  120 48279
-fix fxnve all nve
-
-run             2000
-
-unfix fxlan
-unfix fxnve
-# Now continue the simulation at high temperature using fix nvt (Nose-Hoover).
-fix fxnvt all nvt temp 900.0 900.0 100.0
-
-run             5000
-undump dumpeq2
-
-
-write_data   system_after_eq2_reorient.data
-
-unfix fxnvt
-
-# -- equilibration part 3: Equilibrating the density (NPT) --
-
-# Originally, the simulation box (in "system.data" and "system.lt") was 
-# unrealistically large.  The spacing between the molecules was large also.
-# I did this to enable the molecules to move freely and reorient themselves.
-# After doing that, we should run the simulation under NPT conditions to 
-# allow the simulation box to contract to it's natural size.  We do that here:
-# We begin the simulation at 100 barr (a relatively low pressure), and
-# slowly decrease it to 1 barr, maintianing the temperature at 300K.
-
-dump dumpeq3 all custom 200 traj_eq3_npt.lammpstrj id mol type x y z ix iy iz
-fix fxnpt all npt temp 300.0 300.0 100.0 iso 100.0 1.0 1000.0 drag 2.0
-
-timestep        1.0
-run             60000
-
-write_data   system_after_eq3_npt.data
-
diff --git a/tools/moltemplate/examples/all_atom_examples/hexadecane/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/hexadecane/run.in.nvt
deleted file mode 100644
index f8b2d31d09..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/hexadecane/run.in.nvt
+++ /dev/null
@@ -1,42 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, or run it using ./README_sh.)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       system_after_eq3_npt.data
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 350.0 350.0 500.0 tchain 1
-thermo          100
-#thermo_modify  flush yes
-
-run		50000
-
-write_data   system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom_examples/ice_crystal/README_run.sh b/tools/moltemplate/examples/all_atom_examples/ice_crystal/README_run.sh
deleted file mode 100755
index cf51fa8705..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/ice_crystal/README_run.sh
+++ /dev/null
@@ -1,33 +0,0 @@
-# --- Running LAMMPS ---
-#  -- Prerequisites: --
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_linux" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_linux -i run.in.npt  # minimization and simulation at constant pressure
-
-# or
-
-lmp_linux -i run.in.nvt  # minimization and simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation are ignored when beginning the simulation at constant volume.
-#       This can be fixed.  Read "run.in.nvt" for equilibration instructions.)
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_linux -i run.in.npt
-# or
-#mpirun -np 4 lmp_linux -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom_examples/ice_crystal/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/ice_crystal/README_setup.sh
deleted file mode 100755
index 3a08212692..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/ice_crystal/README_setup.sh
+++ /dev/null
@@ -1,23 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh -atomstyle full system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/all_atom_examples/ice_crystal/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/ice_crystal/README_visualize.txt
deleted file mode 100644
index 73358e55dc..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/ice_crystal/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 500 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom_examples/ice_crystal/images/ice_rect8_crystal_3x2x2_LR.jpg b/tools/moltemplate/examples/all_atom_examples/ice_crystal/images/ice_rect8_crystal_3x2x2_LR.jpg
deleted file mode 100644
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z%GR8Fb6AftT8mXD9p}3$(Y2v_O@+7jObzcZtIwTlk?M;HxY{M}?k&{0H2Zp-VE5mD
w=d44$SNQy&^dduR>#n`AriX2={byj=*!}I>^lLL27#J8lUHx3vIVCg!0LiE=sQ>@~

diff --git a/tools/moltemplate/examples/all_atom_examples/ice_crystal/moltemplate_files/spce.lt b/tools/moltemplate/examples/all_atom_examples/ice_crystal/moltemplate_files/spce.lt
deleted file mode 100644
index 2b550b6309..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/ice_crystal/moltemplate_files/spce.lt
+++ /dev/null
@@ -1,52 +0,0 @@
-# file "spce.lt" 
-#
-#    H1     H2
-#      \   /
-#        O
-
-SPCE {
-
-  write_once("In Init") {
-    # -- Default styles (for solo "SPCE" water) --
-    units        real
-    atom_style   full
-    # (Hybrid force fields were not necessary but are used for portability.)
-    pair_style   hybrid lj/charmm/coul/long 9.0 10.0 10.0
-    bond_style   hybrid harmonic
-    angle_style  hybrid harmonic
-    kspace_style pppm 0.0001
-    pair_modify  mix arithmetic
-  }
-
-  write("Data Atoms") {
-    $atom:O  $mol:. @atom:O -0.8476  0.0000000 0.00000 0.000000
-    $atom:H1 $mol:. @atom:H  0.4238  0.8164904 0.00000  0.5773590
-    $atom:H2 $mol:. @atom:H  0.4238  -0.8164904 0.00000 0.5773590
-  }
-
-  write_once("Data Masses") {
-    @atom:O 15.9994
-    @atom:H 1.008
-  }
-
-  write("Data Bonds") {
-    $bond:OH1 @bond:OH $atom:O $atom:H1
-    $bond:OH2 @bond:OH $atom:O $atom:H2
-  }
-
-  write("Data Angles") {
-    $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
-  }
-
-  write_once("In Settings") {
-    bond_coeff   @bond:OH     harmonic                 1000.0  1.0 
-    angle_coeff  @angle:HOH   harmonic                 1000.0  109.47
-    pair_coeff   @atom:O @atom:O  lj/charmm/coul/long  0.1553  3.166 
-    pair_coeff   @atom:H @atom:H  lj/charmm/coul/long  0.0     2.058
-    group spce type  @atom:O  @atom:H
-    fix fSHAKE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH
-    # (Remember to "unfix" fSHAKE during minimization.)
-  }
-
-} # end of definition of "SPCE" water molecule type
-
diff --git a/tools/moltemplate/examples/all_atom_examples/ice_crystal/moltemplate_files/spce_ice_rect8.lt b/tools/moltemplate/examples/all_atom_examples/ice_crystal/moltemplate_files/spce_ice_rect8.lt
deleted file mode 100644
index ccfd2f18c6..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/ice_crystal/moltemplate_files/spce_ice_rect8.lt
+++ /dev/null
@@ -1,57 +0,0 @@
-# This ice (1h) unit cell is rectangular and contains 8 water molecules.
-# (Coordinates and cell dimensions converted were from a PDB file.)
-# The dimensions of the unit cell (in Angstroms) are:  4.521  7.832  7.362
-
-
-import "spce.lt"    # <-- define the "SPCE" molecule
-
-SpceIceRect8 {
-
-  # Create a 3-dimensional array of 8 water molecules
-
-  wat = new SPCE[2][2][2]
-
-  # Array indices will be correlated with position [xindex][yindex][zindex]
-
-  # You can overwrite coordinates of atoms after they were created this way:
-  # (Order is not important)
-  #          atom-ID         molecule-ID      atomType    charge  newX   newY   newZ
-
-  write("Data Atoms") {
-    $atom:wat[1][0][0]/O  $mol:wat[1][0][0] @atom:SPCE/O -0.8476  3.391  1.305  1.381
-    $atom:wat[1][0][0]/H1 $mol:wat[1][0][0] @atom:SPCE/H  0.4238  3.391  0.370  1.710
-    $atom:wat[1][0][0]/H2 $mol:wat[1][0][0] @atom:SPCE/H  0.4238  2.582  1.772  1.710
-    $atom:wat[1][0][1]/O  $mol:wat[1][0][1] @atom:SPCE/O -0.8476  3.391  1.305  5.981
-    $atom:wat[1][0][1]/H1 $mol:wat[1][0][1] @atom:SPCE/H  0.4238  3.391  1.305  6.970
-    $atom:wat[1][0][1]/H2 $mol:wat[1][0][1] @atom:SPCE/H  0.4238  4.200  1.772  5.652
-    $atom:wat[0][0][0]/O  $mol:wat[0][0][0] @atom:SPCE/O -0.8476  1.131  2.611  2.300
-    $atom:wat[0][0][0]/H1 $mol:wat[0][0][0] @atom:SPCE/H  0.4238  1.131  2.611  3.289
-    $atom:wat[0][0][0]/H2 $mol:wat[0][0][0] @atom:SPCE/H  0.4238  0.320  2.143  1.971
-    $atom:wat[0][0][1]/O  $mol:wat[0][0][1] @atom:SPCE/O -0.8476  1.131  2.611  5.061
-    $atom:wat[0][0][1]/H1 $mol:wat[0][0][1] @atom:SPCE/H  0.4238  1.940  2.143  5.391
-    $atom:wat[0][0][1]/H2 $mol:wat[0][0][1] @atom:SPCE/H  0.4238  1.131  3.546  5.391
-    $atom:wat[0][1][0]/O  $mol:wat[0][1][0] @atom:SPCE/O -0.8476  1.131  5.221  1.381
-    $atom:wat[0][1][0]/H1 $mol:wat[0][1][0] @atom:SPCE/H  0.4238  1.131  4.286  1.710
-    $atom:wat[0][1][0]/H2 $mol:wat[0][1][0] @atom:SPCE/H  0.4238  0.320  5.688  1.710
-    $atom:wat[0][1][1]/O  $mol:wat[0][1][1] @atom:SPCE/O -0.8476  1.131  5.221  5.981
-    $atom:wat[0][1][1]/H1 $mol:wat[0][1][1] @atom:SPCE/H  0.4238  1.131  5.221  6.970
-    $atom:wat[0][1][1]/H2 $mol:wat[0][1][1] @atom:SPCE/H  0.4238  1.940  5.688  5.652
-    $atom:wat[1][1][0]/O  $mol:wat[1][1][0] @atom:SPCE/O -0.8476  3.391  6.526  2.300
-    $atom:wat[1][1][0]/H1 $mol:wat[1][1][0] @atom:SPCE/H  0.4238  3.391  6.526  3.289
-    $atom:wat[1][1][0]/H2 $mol:wat[1][1][0] @atom:SPCE/H  0.4238  2.582  6.058  1.971
-    $atom:wat[1][1][1]/O  $mol:wat[1][1][1] @atom:SPCE/O -0.8476  3.391  6.526  5.061
-    $atom:wat[1][1][1]/H1 $mol:wat[1][1][1] @atom:SPCE/H  0.4238  4.200  6.058  5.391
-    $atom:wat[1][1][1]/H2 $mol:wat[1][1][1] @atom:SPCE/H  0.4238  3.391  7.462  5.391
-  }
-} # IceRect8
-
-#    Credit goes to Martin Chaplin.
-#    These coordinates were orignally downloaded from Martin Chaplin's      
-#    website: http://www.btinternet.com/~martin.chaplin/ice1h.html        
-#    ... and then they were stretched independently in the xy and z       
-#    directions in order to match the lattice parameters measured by      
-#    Rottger et al.,                                                      
-#   "Lattice constants and thermal expansion of H2O and D2O ice Ih"      
-#    between 10 and 265K", Acta Crystallogr. B, 50 (1994) 644-648         
-#    I am using the lattice constants measured at temperature 265K        
-#    (and pressure=100Torr).                                              
diff --git a/tools/moltemplate/examples/all_atom_examples/ice_crystal/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/ice_crystal/moltemplate_files/system.lt
deleted file mode 100644
index b4f22f9dcf..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/ice_crystal/moltemplate_files/system.lt
+++ /dev/null
@@ -1,11 +0,0 @@
-import "spce_ice_rect8.lt"
-
-cells = new SpceIceRect8 [3].move(4.521, 0.0,  0.0) 
-                         [2].move( 0.0, 7.832, 0.0)
-                         [2].move( 0.0,  0.0, 7.362)
-  
-write_once("Data Boundary") {
-  0 13.563  xlo xhi
-  0 15.664  ylo yhi
-  0 14.724  zlo zhi
-}
diff --git a/tools/moltemplate/examples/all_atom_examples/ice_crystal/run.in.npt b/tools/moltemplate/examples/all_atom_examples/ice_crystal/run.in.npt
deleted file mode 100644
index 2bf2e0c03f..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/ice_crystal/run.in.npt
+++ /dev/null
@@ -1,38 +0,0 @@
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       system.data
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-
-# Note: The minimization step is not necessary in this example.  However
-#       in general, it's always a good idea to minimize the system beforehand.
-# fSHAKE was defined in system.in.settings. It is incompatible with "minimize".
-unfix         fSHAKE
-minimize 1.0e-5 1.0e-7 100000 400000
-# Now read "system.in.settings" in order to redefine fSHAKE again:
-include       system.in.settings
-
-# -- simulation protocol --
-
-
-timestep        2.0
-dump            1 all custom 200 traj_npt.lammpstrj id mol type x y z ix iy iz
-fix             fxnpt all npt temp 400.0 400.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
-
-thermo          100
-#thermo_modify  flush yes
-
-run             20000
-
-write_restart   system_after_npt.rst
diff --git a/tools/moltemplate/examples/all_atom_examples/ice_crystal/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/ice_crystal/run.in.nvt
deleted file mode 100644
index b23a288c47..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/ice_crystal/run.in.nvt
+++ /dev/null
@@ -1,61 +0,0 @@
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-
-# Normally, I would minimize the system and equilibrate the system at constant
-# pressure and temperature beforehand.  If you run lammps with "run.in.npt",
-# it will generate a restart file "system_after_npt.rst" with reasonable
-# coordinates at that temperature and pressure.  Then we could load it now:
-#
-#read_restart    system_after_npt.rst
-#
-# Unfortunately the LAMMPS "read_restart" command has been undependable over
-# the past year (2012), and I feel it is safer to remove it from the examples.
-# Instead, for this example, I just read the raw coordinates generated by 
-# moltemplate (and the default volume).  (I get fewer questions this way.) 
-# However you should never run any liquid simulations at constant volume without
-# pressure equilibration first.  Hopefully in the future "read_restart" will
-# work.  Until then, try "read_dump", "dump2data.py", or "restart2data".
-
-read_data       system.data
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-
-# Note: The minimization step is not necessary in this example.  However
-#       in general, it's always a good idea to minimize the system beforehand.
-# fSHAKE was defined in system.in.settings. It is incompatible with "minimize".
-unfix         fSHAKE
-minimize 1.0e-5 1.0e-7 100000 400000
-# Now read "system.in.settings" in order to redefine fSHAKE again:
-include       system.in.settings
-
-# -- simulation protocol --
-
-
-
-timestep        2.0
-dump            1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-
-
-thermo          500
-#thermo_modify  flush yes
-
-
-#restart         100000  restart_nvt
-
-run		50000
-
-write_restart  system_after_nvt.rst
-
-
diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/README.TXT b/tools/moltemplate/examples/all_atom_examples/nanotube+water/README.TXT
deleted file mode 100644
index 83b4ad80bf..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/nanotube+water/README.TXT
+++ /dev/null
@@ -1,51 +0,0 @@
-This is a small version of a carbon-nanotube, water capillary system.
-It was inspired by this paper:
-
-    Laurent Joly, J. Chem. Phys. 135(21):214705 (2011)
-
--------- Requirements: -------
-To run this system at constant pressure, it might help to compile LAMMPS 
-with the optional RIGID package, and use "fix rigid" on the carbon.
-(The use of fix rigid is controversial.)  Running at NVT does not require this.
-------------------------------
-
-Note: To investigate the behavior from that paper, it might be a good
-      idea to increase the size of the water reservoir, the spacing between
-      the walls, and the size of the system in the X and Y directions.
-
-Note: Explicit carbon-carbon bonds:
-      In the graphene and nanotube structures, I did not try to connect the 
-      carbon atoms together with bonds.  Instead we will hold these structures
-      rigid by not integrating their equations of motion. 
-      (If you want to simulate movement of the carbon atoms at high 
-       temperatures or tension, LAMMPS has 3-body/many-body LAMMPS force-fields 
-       available for simulating the behaviour of carbon in graphite. I know 
-       that you don't need to specify bonds to use these force fields.  I do 
-       not know know if these force fields work for nanotubes or graphene.)
-
-Note: Other modeling tools:
-      If you need explicit bonds between carbon atoms, then you must add them
-      yourself or use a different tool. Currently (2012-10-20), moltemplate does
-      not generate bonds automatically.  The "Nanotube Builder" and "topotools"
-      plugins for for VMD can generate a nanotube with bonds in LAMMPS data
-      format.  You can then convert this data file to .LT format using the
-      ltemplify.py utility and then import it into another .LT file and play 
-      with it later.  (In the "cnad-cnt" example, the carbon nanotube was built
-      using "Nanotube Builder" and topotools, and processed with ltemplify.py)
-
-
-# WARNING: THIS IS NOT A REALISTIC MODEL OF A GRAPHENE-NANOTUBE JUNCTION.
-#           A real junction would be curved and deformed near the boundary,
-#           (not 90 degrees) and it would not be built entirely from hexagons.
-#           (This is not a problem in this example because the carbon atoms
-#           are immobilized.)  If you want to simulate the behavior of
-#           real graphene or nanotube junctions, you must be more careful.
-#          To solve this problem:
-#           Moltemplate allows you to move, customize or delete individual
-#           atoms near the boundary.  You can move atoms by overwriting their 
-#           coordinates using additional write("Data Atoms") statements (after
-#           the walls and tube are created).  You can also change their charge.
-#          Alternately, you could start with the structure provided here, and 
-#           relax/minimize the coordinates of the carbon atoms using LAMMPS
-#           before using it in other simulations.  
-#          Or you could do both (customization & minimization).
diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/README_run.sh b/tools/moltemplate/examples/all_atom_examples/nanotube+water/README_run.sh
deleted file mode 100755
index 8a470b9551..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/nanotube+water/README_run.sh
+++ /dev/null
@@ -1,24 +0,0 @@
-# --- Running LAMMPS ---
-#  -- Prerequisites: --
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_linux" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_linux -i run.in.nvt  # minimization and simulation at constant volume
-lmp_linux -i run.in.npt  # minimization and simulation at constant pressure
-                         # (WARNING: The "run.in.npt" example has not been 
-                         #           rigorously tested and may fail.)
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_linux -i run.in.npt
-#mpirun -np 4 lmp_linux -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/nanotube+water/README_setup.sh
deleted file mode 100755
index acc5fbbaad..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/nanotube+water/README_setup.sh
+++ /dev/null
@@ -1,23 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/nanotube+water/README_visualize.txt
deleted file mode 100644
index 206db99038..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/nanotube+water/README_visualize.txt
+++ /dev/null
@@ -1,77 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    To shift the box by a fraction in the x direction (for example)
-    do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {-0.50 -0.52 0.0 }
-    pbc box -shiftcenterrel {-0.50 -0.52 0.0 }
-
-    # Alternately if you have a solute whose atoms are all of type 1, 
-    # then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/all_atom_examples/nanotube+water/images/for_visualization/psf_file_created_by_topotools/system.psf
deleted file mode 100644
index bf019b4c31..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/nanotube+water/images/for_visualization/psf_file_created_by_topotools/system.psf
+++ /dev/null
@@ -1,3195 +0,0 @@
-PSF
-
-       1 !NTITLE
- REMARKS VMD-generated NAMD/X-Plor PSF structure file
-
-    2454 !NATOM
-       1      1         1    1      0.000000       12.0000           0
-       2      1         1    1      0.000000       12.0000           0
-       3      2         1    1      0.000000       12.0000           0
-       4      2         1    1      0.000000       12.0000           0
-       5      3         1    1      0.000000       12.0000           0
-       6      3         1    1      0.000000       12.0000           0
-       7      4         1    1      0.000000       12.0000           0
-       8      4         1    1      0.000000       12.0000           0
-       9      5         1    1      0.000000       12.0000           0
-      10      5         1    1      0.000000       12.0000           0
-      11      6         1    1      0.000000       12.0000           0
-      12      6         1    1      0.000000       12.0000           0
-      13      7         1    1      0.000000       12.0000           0
-      14      7         1    1      0.000000       12.0000           0
-      15      8         1    1      0.000000       12.0000           0
-      16      8         1    1      0.000000       12.0000           0
-      17      9         1    1      0.000000       12.0000           0
-      18      9         1    1      0.000000       12.0000           0
-      19      10        1    1      0.000000       12.0000           0
-      20      10        1    1      0.000000       12.0000           0
-      21      11        1    1      0.000000       12.0000           0
-      22      11        1    1      0.000000       12.0000           0
-      23      12        1    1      0.000000       12.0000           0
-      24      12        1    1      0.000000       12.0000           0
-      25      13        1    1      0.000000       12.0000           0
-      26      13        1    1      0.000000       12.0000           0
-      27      14        1    1      0.000000       12.0000           0
-      28      14        1    1      0.000000       12.0000           0
-      29      15        1    1      0.000000       12.0000           0
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-
-     972 !NBOND: bonds
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-    1381    1382    1381    1383    1384    1385    1384    1386
-    1387    1388    1387    1389    1390    1391    1390    1392
-    1393    1394    1393    1395    1396    1397    1396    1398
-    1399    1400    1399    1401    1402    1403    1402    1404
-    1405    1406    1405    1407    1408    1409    1408    1410
-    1411    1412    1411    1413    1414    1415    1414    1416
-    1417    1418    1417    1419    1420    1421    1420    1422
-    1423    1424    1423    1425    1426    1427    1426    1428
-    1429    1430    1429    1431    1432    1433    1432    1434
-    1435    1436    1435    1437    1438    1439    1438    1440
-    1441    1442    1441    1443    1444    1445    1444    1446
-    1447    1448    1447    1449    1450    1451    1450    1452
-    1453    1454    1453    1455    1456    1457    1456    1458
-    1459    1460    1459    1461    1462    1463    1462    1464
-    1465    1466    1465    1467    1468    1469    1468    1470
-    1471    1472    1471    1473    1474    1475    1474    1476
-    1477    1478    1477    1479    1480    1481    1480    1482
-    1483    1484    1483    1485    1486    1487    1486    1488
-    1489    1490    1489    1491    1492    1493    1492    1494
-    1495    1496    1495    1497    1498    1499    1498    1500
-    1501    1502    1501    1503    1504    1505    1504    1506
-    1507    1508    1507    1509    1510    1511    1510    1512
-    1513    1514    1513    1515    1516    1517    1516    1518
-    1519    1520    1519    1521    1522    1523    1522    1524
-    1525    1526    1525    1527    1528    1529    1528    1530
-    1531    1532    1531    1533    1534    1535    1534    1536
-    1537    1538    1537    1539    1540    1541    1540    1542
-    1543    1544    1543    1545    1546    1547    1546    1548
-    1549    1550    1549    1551    1552    1553    1552    1554
-    1555    1556    1555    1557    1558    1559    1558    1560
-    1561    1562    1561    1563    1564    1565    1564    1566
-    1567    1568    1567    1569    1570    1571    1570    1572
-    1573    1574    1573    1575    1576    1577    1576    1578
-    1579    1580    1579    1581    1582    1583    1582    1584
-    1585    1586    1585    1587    1588    1589    1588    1590
-    1591    1592    1591    1593    1594    1595    1594    1596
-    1597    1598    1597    1599    1600    1601    1600    1602
-    1603    1604    1603    1605    1606    1607    1606    1608
-    1609    1610    1609    1611    1612    1613    1612    1614
-    1615    1616    1615    1617    1618    1619    1618    1620
-    1621    1622    1621    1623    1624    1625    1624    1626
-    1627    1628    1627    1629    1630    1631    1630    1632
-    1633    1634    1633    1635    1636    1637    1636    1638
-    1639    1640    1639    1641    1642    1643    1642    1644
-    1645    1646    1645    1647    1648    1649    1648    1650
-    1651    1652    1651    1653    1654    1655    1654    1656
-    1657    1658    1657    1659    1660    1661    1660    1662
-    1663    1664    1663    1665    1666    1667    1666    1668
-    1669    1670    1669    1671    1672    1673    1672    1674
-    1675    1676    1675    1677    1678    1679    1678    1680
-    1681    1682    1681    1683    1684    1685    1684    1686
-    1687    1688    1687    1689    1690    1691    1690    1692
-    1693    1694    1693    1695    1696    1697    1696    1698
-    1699    1700    1699    1701    1702    1703    1702    1704
-    1705    1706    1705    1707    1708    1709    1708    1710
-    1711    1712    1711    1713    1714    1715    1714    1716
-    1717    1718    1717    1719    1720    1721    1720    1722
-    1723    1724    1723    1725    1726    1727    1726    1728
-    1729    1730    1729    1731    1732    1733    1732    1734
-    1735    1736    1735    1737    1738    1739    1738    1740
-    1741    1742    1741    1743    1744    1745    1744    1746
-    1747    1748    1747    1749    1750    1751    1750    1752
-    1753    1754    1753    1755    1756    1757    1756    1758
-    1759    1760    1759    1761    1762    1763    1762    1764
-    1765    1766    1765    1767    1768    1769    1768    1770
-    1771    1772    1771    1773    1774    1775    1774    1776
-    1777    1778    1777    1779    1780    1781    1780    1782
-    1783    1784    1783    1785    1786    1787    1786    1788
-    1789    1790    1789    1791    1792    1793    1792    1794
-    1795    1796    1795    1797    1798    1799    1798    1800
-    1801    1802    1801    1803    1804    1805    1804    1806
-    1807    1808    1807    1809    1810    1811    1810    1812
-    1813    1814    1813    1815    1816    1817    1816    1818
-    1819    1820    1819    1821    1822    1823    1822    1824
-    1825    1826    1825    1827    1828    1829    1828    1830
-    1831    1832    1831    1833    1834    1835    1834    1836
-    1837    1838    1837    1839    1840    1841    1840    1842
-    1843    1844    1843    1845    1846    1847    1846    1848
-    1849    1850    1849    1851    1852    1853    1852    1854
-    1855    1856    1855    1857    1858    1859    1858    1860
-    1861    1862    1861    1863    1864    1865    1864    1866
-    1867    1868    1867    1869    1870    1871    1870    1872
-    1873    1874    1873    1875    1876    1877    1876    1878
-    1879    1880    1879    1881    1882    1883    1882    1884
-    1885    1886    1885    1887    1888    1889    1888    1890
-    1891    1892    1891    1893    1894    1895    1894    1896
-    1897    1898    1897    1899    1900    1901    1900    1902
-    1903    1904    1903    1905    1906    1907    1906    1908
-    1909    1910    1909    1911    1912    1913    1912    1914
-    1915    1916    1915    1917    1918    1919    1918    1920
-    1921    1922    1921    1923    1924    1925    1924    1926
-    1927    1928    1927    1929    1930    1931    1930    1932
-    1933    1934    1933    1935    1936    1937    1936    1938
-    1939    1940    1939    1941    1942    1943    1942    1944
-    1945    1946    1945    1947    1948    1949    1948    1950
-    1951    1952    1951    1953    1954    1955    1954    1956
-    1957    1958    1957    1959    1960    1961    1960    1962
-    1963    1964    1963    1965    1966    1967    1966    1968
-    1969    1970    1969    1971    1972    1973    1972    1974
-    1975    1976    1975    1977    1978    1979    1978    1980
-    1981    1982    1981    1983    1984    1985    1984    1986
-    1987    1988    1987    1989    1990    1991    1990    1992
-    1993    1994    1993    1995    1996    1997    1996    1998
-    1999    2000    1999    2001    2002    2003    2002    2004
-    2005    2006    2005    2007    2008    2009    2008    2010
-    2011    2012    2011    2013    2014    2015    2014    2016
-    2017    2018    2017    2019    2020    2021    2020    2022
-    2023    2024    2023    2025    2026    2027    2026    2028
-    2029    2030    2029    2031    2032    2033    2032    2034
-    2035    2036    2035    2037    2038    2039    2038    2040
-    2041    2042    2041    2043    2044    2045    2044    2046
-    2047    2048    2047    2049    2050    2051    2050    2052
-    2053    2054    2053    2055    2056    2057    2056    2058
-    2059    2060    2059    2061    2062    2063    2062    2064
-    2065    2066    2065    2067    2068    2069    2068    2070
-    2071    2072    2071    2073    2074    2075    2074    2076
-    2077    2078    2077    2079    2080    2081    2080    2082
-    2083    2084    2083    2085    2086    2087    2086    2088
-    2089    2090    2089    2091    2092    2093    2092    2094
-    2095    2096    2095    2097    2098    2099    2098    2100
-    2101    2102    2101    2103    2104    2105    2104    2106
-    2107    2108    2107    2109    2110    2111    2110    2112
-    2113    2114    2113    2115    2116    2117    2116    2118
-    2119    2120    2119    2121    2122    2123    2122    2124
-    2125    2126    2125    2127    2128    2129    2128    2130
-    2131    2132    2131    2133    2134    2135    2134    2136
-    2137    2138    2137    2139    2140    2141    2140    2142
-    2143    2144    2143    2145    2146    2147    2146    2148
-    2149    2150    2149    2151    2152    2153    2152    2154
-    2155    2156    2155    2157    2158    2159    2158    2160
-    2161    2162    2161    2163    2164    2165    2164    2166
-    2167    2168    2167    2169    2170    2171    2170    2172
-    2173    2174    2173    2175    2176    2177    2176    2178
-    2179    2180    2179    2181    2182    2183    2182    2184
-    2185    2186    2185    2187    2188    2189    2188    2190
-    2191    2192    2191    2193    2194    2195    2194    2196
-    2197    2198    2197    2199    2200    2201    2200    2202
-    2203    2204    2203    2205    2206    2207    2206    2208
-    2209    2210    2209    2211    2212    2213    2212    2214
-    2215    2216    2215    2217    2218    2219    2218    2220
-    2221    2222    2221    2223    2224    2225    2224    2226
-    2227    2228    2227    2229    2230    2231    2230    2232
-    2233    2234    2233    2235    2236    2237    2236    2238
-    2239    2240    2239    2241    2242    2243    2242    2244
-    2245    2246    2245    2247    2248    2249    2248    2250
-    2251    2252    2251    2253    2254    2255    2254    2256
-    2257    2258    2257    2259    2260    2261    2260    2262
-    2263    2264    2263    2265    2266    2267    2266    2268
-    2269    2270    2269    2271    2272    2273    2272    2274
-    2275    2276    2275    2277    2278    2279    2278    2280
-    2281    2282    2281    2283    2284    2285    2284    2286
-    2287    2288    2287    2289    2290    2291    2290    2292
-    2293    2294    2293    2295    2296    2297    2296    2298
-    2299    2300    2299    2301    2302    2303    2302    2304
-    2305    2306    2305    2307    2308    2309    2308    2310
-    2311    2312    2311    2313    2314    2315    2314    2316
-    2317    2318    2317    2319    2320    2321    2320    2322
-    2323    2324    2323    2325    2326    2327    2326    2328
-    2329    2330    2329    2331    2332    2333    2332    2334
-    2335    2336    2335    2337    2338    2339    2338    2340
-    2341    2342    2341    2343    2344    2345    2344    2346
-    2347    2348    2347    2349    2350    2351    2350    2352
-    2353    2354    2353    2355    2356    2357    2356    2358
-    2359    2360    2359    2361    2362    2363    2362    2364
-    2365    2366    2365    2367    2368    2369    2368    2370
-    2371    2372    2371    2373    2374    2375    2374    2376
-    2377    2378    2377    2379    2380    2381    2380    2382
-    2383    2384    2383    2385    2386    2387    2386    2388
-    2389    2390    2389    2391    2392    2393    2392    2394
-    2395    2396    2395    2397    2398    2399    2398    2400
-    2401    2402    2401    2403    2404    2405    2404    2406
-    2407    2408    2407    2409    2410    2411    2410    2412
-    2413    2414    2413    2415    2416    2417    2416    2418
-    2419    2420    2419    2421    2422    2423    2422    2424
-    2425    2426    2425    2427    2428    2429    2428    2430
-    2431    2432    2431    2433    2434    2435    2434    2436
-    2437    2438    2437    2439    2440    2441    2440    2442
-    2443    2444    2443    2445    2446    2447    2446    2448
-    2449    2450    2449    2451    2452    2453    2452    2454
-
-     486 !NTHETA: angles
-     998     997     999    1001    1000    1002    1004    1003    1005
-    1007    1006    1008    1010    1009    1011    1013    1012    1014
-    1016    1015    1017    1019    1018    1020    1022    1021    1023
-    1025    1024    1026    1028    1027    1029    1031    1030    1032
-    1034    1033    1035    1037    1036    1038    1040    1039    1041
-    1043    1042    1044    1046    1045    1047    1049    1048    1050
-    1052    1051    1053    1055    1054    1056    1058    1057    1059
-    1061    1060    1062    1064    1063    1065    1067    1066    1068
-    1070    1069    1071    1073    1072    1074    1076    1075    1077
-    1079    1078    1080    1082    1081    1083    1085    1084    1086
-    1088    1087    1089    1091    1090    1092    1094    1093    1095
-    1097    1096    1098    1100    1099    1101    1103    1102    1104
-    1106    1105    1107    1109    1108    1110    1112    1111    1113
-    1115    1114    1116    1118    1117    1119    1121    1120    1122
-    1124    1123    1125    1127    1126    1128    1130    1129    1131
-    1133    1132    1134    1136    1135    1137    1139    1138    1140
-    1142    1141    1143    1145    1144    1146    1148    1147    1149
-    1151    1150    1152    1154    1153    1155    1157    1156    1158
-    1160    1159    1161    1163    1162    1164    1166    1165    1167
-    1169    1168    1170    1172    1171    1173    1175    1174    1176
-    1178    1177    1179    1181    1180    1182    1184    1183    1185
-    1187    1186    1188    1190    1189    1191    1193    1192    1194
-    1196    1195    1197    1199    1198    1200    1202    1201    1203
-    1205    1204    1206    1208    1207    1209    1211    1210    1212
-    1214    1213    1215    1217    1216    1218    1220    1219    1221
-    1223    1222    1224    1226    1225    1227    1229    1228    1230
-    1232    1231    1233    1235    1234    1236    1238    1237    1239
-    1241    1240    1242    1244    1243    1245    1247    1246    1248
-    1250    1249    1251    1253    1252    1254    1256    1255    1257
-    1259    1258    1260    1262    1261    1263    1265    1264    1266
-    1268    1267    1269    1271    1270    1272    1274    1273    1275
-    1277    1276    1278    1280    1279    1281    1283    1282    1284
-    1286    1285    1287    1289    1288    1290    1292    1291    1293
-    1295    1294    1296    1298    1297    1299    1301    1300    1302
-    1304    1303    1305    1307    1306    1308    1310    1309    1311
-    1313    1312    1314    1316    1315    1317    1319    1318    1320
-    1322    1321    1323    1325    1324    1326    1328    1327    1329
-    1331    1330    1332    1334    1333    1335    1337    1336    1338
-    1340    1339    1341    1343    1342    1344    1346    1345    1347
-    1349    1348    1350    1352    1351    1353    1355    1354    1356
-    1358    1357    1359    1361    1360    1362    1364    1363    1365
-    1367    1366    1368    1370    1369    1371    1373    1372    1374
-    1376    1375    1377    1379    1378    1380    1382    1381    1383
-    1385    1384    1386    1388    1387    1389    1391    1390    1392
-    1394    1393    1395    1397    1396    1398    1400    1399    1401
-    1403    1402    1404    1406    1405    1407    1409    1408    1410
-    1412    1411    1413    1415    1414    1416    1418    1417    1419
-    1421    1420    1422    1424    1423    1425    1427    1426    1428
-    1430    1429    1431    1433    1432    1434    1436    1435    1437
-    1439    1438    1440    1442    1441    1443    1445    1444    1446
-    1448    1447    1449    1451    1450    1452    1454    1453    1455
-    1457    1456    1458    1460    1459    1461    1463    1462    1464
-    1466    1465    1467    1469    1468    1470    1472    1471    1473
-    1475    1474    1476    1478    1477    1479    1481    1480    1482
-    1484    1483    1485    1487    1486    1488    1490    1489    1491
-    1493    1492    1494    1496    1495    1497    1499    1498    1500
-    1502    1501    1503    1505    1504    1506    1508    1507    1509
-    1511    1510    1512    1514    1513    1515    1517    1516    1518
-    1520    1519    1521    1523    1522    1524    1526    1525    1527
-    1529    1528    1530    1532    1531    1533    1535    1534    1536
-    1538    1537    1539    1541    1540    1542    1544    1543    1545
-    1547    1546    1548    1550    1549    1551    1553    1552    1554
-    1556    1555    1557    1559    1558    1560    1562    1561    1563
-    1565    1564    1566    1568    1567    1569    1571    1570    1572
-    1574    1573    1575    1577    1576    1578    1580    1579    1581
-    1583    1582    1584    1586    1585    1587    1589    1588    1590
-    1592    1591    1593    1595    1594    1596    1598    1597    1599
-    1601    1600    1602    1604    1603    1605    1607    1606    1608
-    1610    1609    1611    1613    1612    1614    1616    1615    1617
-    1619    1618    1620    1622    1621    1623    1625    1624    1626
-    1628    1627    1629    1631    1630    1632    1634    1633    1635
-    1637    1636    1638    1640    1639    1641    1643    1642    1644
-    1646    1645    1647    1649    1648    1650    1652    1651    1653
-    1655    1654    1656    1658    1657    1659    1661    1660    1662
-    1664    1663    1665    1667    1666    1668    1670    1669    1671
-    1673    1672    1674    1676    1675    1677    1679    1678    1680
-    1682    1681    1683    1685    1684    1686    1688    1687    1689
-    1691    1690    1692    1694    1693    1695    1697    1696    1698
-    1700    1699    1701    1703    1702    1704    1706    1705    1707
-    1709    1708    1710    1712    1711    1713    1715    1714    1716
-    1718    1717    1719    1721    1720    1722    1724    1723    1725
-    1727    1726    1728    1730    1729    1731    1733    1732    1734
-    1736    1735    1737    1739    1738    1740    1742    1741    1743
-    1745    1744    1746    1748    1747    1749    1751    1750    1752
-    1754    1753    1755    1757    1756    1758    1760    1759    1761
-    1763    1762    1764    1766    1765    1767    1769    1768    1770
-    1772    1771    1773    1775    1774    1776    1778    1777    1779
-    1781    1780    1782    1784    1783    1785    1787    1786    1788
-    1790    1789    1791    1793    1792    1794    1796    1795    1797
-    1799    1798    1800    1802    1801    1803    1805    1804    1806
-    1808    1807    1809    1811    1810    1812    1814    1813    1815
-    1817    1816    1818    1820    1819    1821    1823    1822    1824
-    1826    1825    1827    1829    1828    1830    1832    1831    1833
-    1835    1834    1836    1838    1837    1839    1841    1840    1842
-    1844    1843    1845    1847    1846    1848    1850    1849    1851
-    1853    1852    1854    1856    1855    1857    1859    1858    1860
-    1862    1861    1863    1865    1864    1866    1868    1867    1869
-    1871    1870    1872    1874    1873    1875    1877    1876    1878
-    1880    1879    1881    1883    1882    1884    1886    1885    1887
-    1889    1888    1890    1892    1891    1893    1895    1894    1896
-    1898    1897    1899    1901    1900    1902    1904    1903    1905
-    1907    1906    1908    1910    1909    1911    1913    1912    1914
-    1916    1915    1917    1919    1918    1920    1922    1921    1923
-    1925    1924    1926    1928    1927    1929    1931    1930    1932
-    1934    1933    1935    1937    1936    1938    1940    1939    1941
-    1943    1942    1944    1946    1945    1947    1949    1948    1950
-    1952    1951    1953    1955    1954    1956    1958    1957    1959
-    1961    1960    1962    1964    1963    1965    1967    1966    1968
-    1970    1969    1971    1973    1972    1974    1976    1975    1977
-    1979    1978    1980    1982    1981    1983    1985    1984    1986
-    1988    1987    1989    1991    1990    1992    1994    1993    1995
-    1997    1996    1998    2000    1999    2001    2003    2002    2004
-    2006    2005    2007    2009    2008    2010    2012    2011    2013
-    2015    2014    2016    2018    2017    2019    2021    2020    2022
-    2024    2023    2025    2027    2026    2028    2030    2029    2031
-    2033    2032    2034    2036    2035    2037    2039    2038    2040
-    2042    2041    2043    2045    2044    2046    2048    2047    2049
-    2051    2050    2052    2054    2053    2055    2057    2056    2058
-    2060    2059    2061    2063    2062    2064    2066    2065    2067
-    2069    2068    2070    2072    2071    2073    2075    2074    2076
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diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/images/graphene_unit_cell.jpg b/tools/moltemplate/examples/all_atom_examples/nanotube+water/images/graphene_unit_cell.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/README.sh b/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/README.sh
deleted file mode 100644
index be179e8529..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/README.sh
+++ /dev/null
@@ -1,32 +0,0 @@
-# This is a small version of a carbon-nanotube, water capillary system.
-# It was inspired by this paper:
-#
-#    Laurent Joly, J. Chem. Phys. 135(21):214705 (2011)
-#
-# Note: To investigate the behavior from that paper, you would have to increase 
-#       the spacing between the two graphene sheets to prevent the water from
-#       making contact with the lower graphene wall. 
-#
-# Requirements: 1) Set your $MOLTEMPLATE_PATH variable
-#               2) The "RIGID" LAMMPS package may be needed later
-# To run this system at constant pressure, it might help to compile LAMMPS with
-# the optional RIGID package, and use "fix rigid" on the carbon.  (Optional.)
-#
-# Also, if you have not yet done this set your MOLTEMPLATE_PATH environment 
-# variable to access it.  (See installation instructions.)  
-# Most likely some of the files in this example (like graphene.lt, tip3p2004.lt)
-# are not in this directory, but are in the "common" directory.
-# Set MOLTEMPLATE_PATH to point to the "common" directory.
-#
-# -----------------------------------------------------------
-#
-# To run moltemplate, use:
-
-moltemplate.sh system.lt
-
-# If you have VMD installed, you can run it this way to visualize the system:
-#
-# moltemplate.sh -vmd system.lt
-#
-# Either way, this will generate the following files (which LAMMPS reads):
-#    system.data, system.in, system.in.init, system.in.settings
diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/graphene.lt b/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/graphene.lt
deleted file mode 100644
index 2d8b570a7d..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/graphene.lt
+++ /dev/null
@@ -1,52 +0,0 @@
-# The minimal unit cell for graphine contains only 2 atoms:
-# (which I arbitrarily named "C1" and "C2")
-
-Graphene {
-
-  # atomID   molID     atomType charge      x              y         z
-  write("Data Atoms") {
-    $atom:C1  $mol:...  @atom:C   0.0  -0.61487803668695 -0.355   0.0000
-    $atom:C2  $mol:...  @atom:C   0.0   0.61487803668695  0.355   0.0000
-  }
-
-  # Now define the "C" atom type
-  write_once("Data Masses") {
-    @atom:C  12.0
-  }
-  write_once("In Settings") {
-    #              i       j                             epsilon     sigma
-    pair_coeff  @atom:C @atom:C  lj/cut/coul/long       0.068443     3.407
-    
-    # These Lennard-Jones parameters come from
-    #  R. Saito, R. Matsuo, T. Kimura, G. Dresselhaus, M.S. Dresselhaus,
-    #  Chem Phys Lett, 348:187 (2001)
-
-    # Define a group consisting of only carbon atoms in graphene molecules
-    group Cgraphene type @atom:C
-  }
-  write_once("In Init") {
-    pair_style  hybrid  lj/cut/coul/long  9.0
-  }
-} # Graphene
-
-
-
-
-# This is a 2-dimensional hexagonal unit cell.  The unit vectors are:
-#
-# (2.4595121467478,    0,     0)    
-# (1.2297560733739,  2.13,    0)
-#
-# You can create a sheet of single-layer graphene this way:
-#
-# small_crystal = new Graphene [3].move(2.45951214, 0, 0)
-#                              [3].move(1.229756, 2.13, 0)
-#
-# For thicker sheets, follow the instructions in the "graphite.lt" file.
-#
-# Note: The length of each carbon-carbon bond is currently 1.42 Angstroms.
-#       To increase it to 1.422 Angstroms, uncomment the following line:
-#
-# Graphene.scale(1.0014084507042254)    # 1.0014084507042254 = 1.422 / 1.42
-#
-# You will have to change the unit cell lattice vectors (see above) accordingly
diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/graphene_walls.lt b/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/graphene_walls.lt
deleted file mode 100644
index 249449ce62..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/graphene_walls.lt
+++ /dev/null
@@ -1,55 +0,0 @@
-
-import "graphene.lt"
-
-# -------------- graphene sheet -----------------
-
-# Notes:
-#    Hexagonal lattice with:
-# d = length of each hexagonal side  = 1.42 Angstroms
-# L = length of each hexagon = 2*d   = 2.84 Angstroms
-# W =  width of each hexagon = 2*d*sqrt(3)/2 = 2.4595121467478 Angstroms
-# w =  width of hexagon rows = 1.5*d = 2.13 Angstroms
-
-Wall {
-  unitcells = new Graphene [14].move(1.2297560733739, 2.13, 0)
-                           [13].move(2.4595121467478,   0,  0)
-
-  unitcells[*][*].move(-24.595121467478, -14.91, 0.000)
-
-  # Now cut a hole in the graphene sheet roughly where the nanotube is located
-  delete unitcells[5][7-8]   # delete 2 unit cells (2 atoms each, 4 atoms total)
-  delete unitcells[6][6-8]   # delete 3 unit cells (2 atoms each, 6 atoms total)
-  delete unitcells[7][5-8]   # delete 4 unit cells (2 atoms each, 8 atoms total)
-  delete unitcells[8][5-7]   # delete 3 unit cells (2 atoms each, 6 atoms total)
-  delete unitcells[9][5-6]   # delete 2 unit cells (2 atoms each, 4 atoms total)
-  # Optional fine tuning: delete a few additional atoms around the edges
-  delete unitcells[5][6]/C2   # delete a single atom
-  delete unitcells[6][5]/C2   # delete a single atom
-  delete unitcells[6][9]/C1   # delete a single atom
-  delete unitcells[8][4]/C2   # delete a single atom
-  delete unitcells[8][8]/C1   # delete a single atom
-  delete unitcells[9][7]/C1   # delete a single atom
-}
-
-# Make two copies of the wall, and place them on either end of the nanotube
-
-wall1 = new Wall.move(0, 0, 32.0)
-wall2 = new Wall.move(0, 0, 58.26)
-
-
-# WARNING:  A reader has emailed me to point out that:
-#         THIS IS NOT A REALISTIC MODEL OF A GRAPHENE-NANOTUBE JUNCTION.
-#           A real junction would be curved and deformed near the boundary,
-#           (not 90 degrees) and it would not be built entirely from hexagons.
-#           (This is not a problem in this example because the carbon atoms
-#           are immobilized.)  If you want to simulate the behavior of
-#           real graphene or nanotube junctions, you must be more careful.
-#          To solve this problem:
-#           Moltemplate allows you to move, customize or delete individual
-#           atoms near the boundary.  You can move atoms by overwriting their 
-#           coordinates using additional write("Data Atoms") statements (after
-#           the walls and tube are created).  You can also change their charge.
-#          Alternately, you could start with the structure provided here, and 
-#           relax/minimize the coordinates of the carbon atoms using LAMMPS
-#           before using it in other simulations.
-#          Or you could do both (customization & minimization).
diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/graphite.lt b/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/graphite.lt
deleted file mode 100644
index 49fb49fb08..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/graphite.lt
+++ /dev/null
@@ -1,61 +0,0 @@
-import "graphene.lt"  # defines "Graphene"
-
-
-# ------------   Graphite  -----------
-#
-# Note: For graphite: sheets stacked in the Z direction are separated by a
-#       distance of 3.35 Angstroms, and shifted in an alternating +/-Y direction
-#       by a distance of d (1.42 Angstroms).  To add additional graphene layers
-#       you could use:
-#   sheet2 = new Graphene [10].move(2.4595121467478,0,0)
-#                         [10].move(1.2297560733739,2.13,0)
-#   sheet2[*][*].move(0,  1.42, 3.35)
-#   sheet3 = new Graphene [10].move(2.4595121467478,0,0)
-#                         [10].move(1.2297560733739,2.13,0)
-#   sheet3[*][*].move(0, -1.42, 6.70)
-#   etc...
-#
-#       This should work fine.
-#       However, to build a thick sheet of graphite, it may be less trouble
-#       to use a 4-atom unit cell which includes two graphene layers.
-#       Here is one way to do that:
-
-Graphite inherits Graphene {
-
-  # This allows us to access access the "@atom:C" carbon atom type
-  # whose properties are defined in the "Graphene" object (see "graphene.lt").
-  # That atom is NOT globally defined.  It belongs to the "Graphene" object.
-  # This is one way to access it.  Alternately, you could redefine it here
-  
-  # atomID   molID     atomType charge       x               y       z
-  write("Data Atoms") {
-    $atom:C1  $mol:...  @atom:C   0.0  -0.61487803668695 -0.355  0.0
-    $atom:C2  $mol:...  @atom:C   0.0   0.61487803668695  0.355  0.0
-    $atom:C3  $mol:...  @atom:C   0.0  -0.61487803668695  1.065  3.35
-    $atom:C4  $mol:...  @atom:C   0.0   0.61487803668695  1.775  3.35
-  }
-
-  # Note: The first two lines in the "Data Atoms" section override the positions
-  #       of the $atom:C1 and $atom:C2 atoms previously defined in "Graphene"
-  #       (which this object inherits).  This is okay.
-
-} # Graphite
-
-
-
-
-
-
-# This is a 3-dimensional hexagonal unit cell.  The unit vectors are:
-#
-# (2.4595121467478,    0,     0 )    
-# (1.2297560733739,  2.13,    0 )
-# (  0,                0,   6.70)
-
-# Then you could create a thick sheet of graphite this way:
-#
-#   graphite = new Graphite [10].move(2.4595121467478,0,0)
-#                           [10].move(1.2297560733739,2.13,0)
-#                            [5].move(0,0,6.70)
-#
-# (Your graphite slab will contain an even number of graphene sheets.)
diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/nanotube.lt b/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/nanotube.lt
deleted file mode 100644
index 6f54542f95..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/nanotube.lt
+++ /dev/null
@@ -1,101 +0,0 @@
-import "graphene.lt"
-
-# The "Graphene" unit cell defined in "graphene.lt" lies in the XY plane.
-# In the next line, we will create a new version of the graphene unit cell
-# which lies in the XZ plane, by rotating Graphene 90 degrees around the X axis:
-
-GrapheneXZ = Graphene.rot(90,1,0,0)
-
-# ------------------ nanotube ---------------
-
-# Now use this to build a simple ("zigzag") nanotube where the long-axis of each
-# hexagon is aligned with the tube axis (along the Z direction).  If the 
-# cicumference of a "zigzag" nanotube contains N hexagons, then the radius of 
-# the tube, R=(W/4)/tan((2*pi)/(4*N)), where W=2*d*sqrt(3)/2, and d = the carbon
-# bond length.  If N=14 and d=1.42 Ansgroms then R=5.457193512764 Angstroms
-# In the Joly 2011 paper, the tube radii varied between 5.14 and 18.7 Angstroms.
-
-
-
-nanotube = new GrapheneXZ.move(0, 5.457193512764, 0)            # 5.45 = R
-                  [14].rot(25.7142857,0,0,1)                    #25.7=360/14
-                  [12].rot(12.8571429,0,0,1).move(0, 0, 2.13)   #12.9=180/14
-                                                                #2.13= d*1.5
-
-
-                  # Note: The length is 12 hexegons, the circumference is
-                  # 14 hexegons (~=25.56 and 34.43 Angstroms, respectively).
-
-
-# Move all of the unit-cells in the nanotube between the two graphene sheets.
-
-nanotube[*][*].move(0, 0, 33.42)
-
-
-
-
-
-# ---------- BUILDING CHIRAL NANOTUBES USING EXTERNAL SOFTWARE -------------
-# 
-# The approach shown here works well for "zig-zag" nanotubes.
-# Nanotubes with other chiralities are more difficult to make this way
-# (because the tube axis is no longer perpendicular to graphene basis vectors).
-# For those nanotubes, I recommend using an external program to generate
-# a LAMMPS data file for the nanotube.  If you want to combine the tube
-# with other molecules created by moltemplate, you can then import it into 
-# moltemplate as a molecule object using the "ltemplify.py" utility.  Details:
-# 
-#  ---   VMD plugins (by Axel Kohlmeyer and Robert R. Johnson) ---
-# 
-# The nanotube-builder for VMD can generate nanotubes (with smooth tips)
-# for any chirality.  These tubes also have explicit bonds between carbons:
-# http://www.ks.uiuc.edu/Research/vmd/plugins/nanotube/
-# 
-# The resulting nanotube can be converted to a data file using topotools:
-# https://sites.google.com/site/akohlmey/software/topotools
-# To do that, select the "Extensions"->"Tk Console" menu and enter
-# 
-# topo writelammpsdata nanotube.data full
-# 
-#  --- ltemplify.py ---
-# 
-# That data file can be converted to moltemplate format (an .LT file) 
-# using the "ltemplify.py" utility.
-# 
-# The first step is to create a short input script containing the atom_style
-# command (ltemplify.py will read this script. Presumably atom_style is "full").
-# 
-# echo "atom_style full" > nanotube.in
-# 
-# Then run ltemplify to convert nanotube.data into a moltemplate file:
-# ltemplify.py -name Nanotube nanotube.in nanotube.data > nanotube.lt
-# 
-# You will need to edit the "nanotuble.lt" file to replace all of the 
-# "@atom:type1" atoms types file to match the carbon atom types in the other lt
-# files (ie "@atom:../C").  If you don't plan on defining bonded interactions
-# between carbon atoms, then be sure to remove the write("Data Bonds") section
-# of the "nanotube.lt" file (if it is present).
-# 
-# Finally make sure the "system.lt" contains these lines:
-#
-# import "nanotube.lt"
-# nanotube = new Nanotube.move(?,?,?)
-#
-# (Replace ?,?,? with the location where you want the nanotube to go.
-#  You can also rotate it using .rot(angle,axisx,axisy,axiz).)
-# 
-# ... and then run moltemplate the normal way
-# 
-# Let me know if you run into trouble with this approach, 
-# and I will make note of that in this file.
-# 
-#  --- links ---
-# Note: there are numerous programs for specifying the coordinates 
-# of the atoms in a nanotube, some of which are below.
-# http://www.nanotube.msu.edu/tubeASP/
-# http://turin.nss.udel.edu/research/tubegenonline.html
-# http://www.ugr.es/~gmdm/java/contub/contub.html
-# (You can load coordinates into moltemplate using the "-xyz" or "-pdb"
-#  arguments. However currently (2013-12-01), the file must contain coordinates
-#  for all of the atoms in your sytem, not just the nanotube.)
-# -------------------------------------------------------------------------
diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/spce.lt b/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/spce.lt
deleted file mode 100644
index af861973e9..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/spce.lt
+++ /dev/null
@@ -1,52 +0,0 @@
-# file "spce.lt" 
-#
-#    H1     H2
-#      \   /
-#        O
-
-SPCE {
-
-  write_once("In Init") {
-    # -- Default styles (for solo "SPCE" water) --
-    units        real
-    atom_style   full
-    # (Hybrid force fields were not necessary but are used for portability.)
-    pair_style   hybrid lj/cut/coul/long 9.0
-    bond_style   hybrid harmonic
-    angle_style  hybrid harmonic
-    kspace_style pppm 0.0001
-    pair_modify  mix arithmetic
-  }
-
-  write("Data Atoms") {
-    $atom:O  $mol:. @atom:O -0.8476  0.0000000 0.00000 0.000000
-    $atom:H1 $mol:. @atom:H  0.4238  0.8164904 0.00000  0.5773590
-    $atom:H2 $mol:. @atom:H  0.4238  -0.8164904 0.00000 0.5773590
-  }
-
-  write_once("Data Masses") {
-    @atom:O 15.9994
-    @atom:H 1.008
-  }
-
-  write("Data Bonds") {
-    $bond:OH1 @bond:OH $atom:O $atom:H1
-    $bond:OH2 @bond:OH $atom:O $atom:H2
-  }
-
-  write("Data Angles") {
-    $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
-  }
-
-  write_once("In Settings") {
-    bond_coeff   @bond:OH         harmonic           1000.0  1.0 
-    angle_coeff  @angle:HOH       harmonic           1000.0  109.47
-    pair_coeff   @atom:O @atom:O  lj/cut/coul/long   0.1553  3.166 
-    pair_coeff   @atom:H @atom:H  lj/cut/coul/long   0.0     2.058
-    group spce type  @atom:O  @atom:H
-    fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH
-    # (Remember to "unfix" fShakeSPCE during minimization.)
-  }
-
-} # end of definition of "SPCE" water molecule type
-
diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/system.lt
deleted file mode 100644
index 844e287324..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/system.lt
+++ /dev/null
@@ -1,29 +0,0 @@
-# This is a small version of a carbon-nanotube, water capillary system.  It was
-# inspired by this paper: Laurent Joly, J. Chem. Phys. 135(21):214705 (2011)
-
-import "graphene_walls.lt"
-
-import "nanotube.lt"
-
-import "water_box.lt"
-
-
-# ------------ boundary conditions ------------
-
-write_once("Data Boundary") {
- -15.98682895386 15.98682895386  xlo xhi
- -14.91          14.91           ylo yhi
-    0.0          80.00           zlo zhi
-}
-
-# ---------------------------------------------
-
-write_once("In Settings") {
-  # --- We must eventually specify the interactions between the atoms ---
-  # --- in different molecule types (graphene-water interactions).    ---
-  # (See Laurent Joly, J. Chem. Phys. 135(21):214705 (2011) for details
-
-  pair_coeff @atom:Graphene/C @atom:SPCE/O lj/cut/coul/long 0.114 3.28
-  pair_coeff @atom:Graphene/C @atom:SPCE/H lj/cut/coul/long 0.0   3.28
-}
-
diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/water_box.lt b/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/water_box.lt
deleted file mode 100644
index c825276f5a..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/water_box.lt
+++ /dev/null
@@ -1,20 +0,0 @@
-import "spce.lt"
-
-# --------------- water ------------------
-
-# Create a rhombohedral box of water. (A rectangular box works also.)
-
-wat  =  new SPCE  [9].move(3.5526287,    0,      0 )
-                  [9].move(1.77631435, 3.3133,   0 )
-                  [6].move(   0,         0,    3.45)
-
-# Optional: Center the water box at the origin. (Not really necessary.)
-
-wat[*][*][*].move(-23.9802437, -14.90985, 11.47)
-
-# --------------- Note: -----------------
-# The spacing between water molecules does not matter much as long as it is
-# reasonable. (I adjusted the spacing try to insure that the waters are spread 
-# uniformly throughout the box.  We do not want bubles to form if there are 
-# gaps near the XY periodic boundaries.)  We will have to equilibrate it later.
-
diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/run.in.npt b/tools/moltemplate/examples/all_atom_examples/nanotube+water/run.in.npt
deleted file mode 100644
index 6bd4fd8a18..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/nanotube+water/run.in.npt
+++ /dev/null
@@ -1,102 +0,0 @@
-# THIS EXAMPLE HAS NOT BEEN RIGOROUSLY TESTED.
-# (This simulation may fail.
-#  However the "run.in.nvt" example in this directory should work.)
-#
-#        Requirements:
-# To run this system at constant pressure, it might help to compile LAMMPS with
-# the optional RIGID package, and use "fix rigid" on the carbon.  (Optional.)
-# The use of fix rigid is controversial.  This method is demonstrated below.
-
-# ------------------------------- Initialization Section --------------------
-
-include system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data system.data
-
-# ------------------------------- Settings Section --------------------------
-
-include system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-
-# Only the Cgraphene atoms are immobile.
-group mobile subtract all Cgraphene
-
-
-# Unfortunately you can not use the LAMMPS "minimize" command on this system
-# because there is no way to immobilize the carbon graphene & nanotube atoms
-# during minimization.  Instead, we can use langevin dynamics with a large 
-# damping parameter and a small timestep.
-
-print "--------- beginning minimization (using fix langevin) ---------"
-
-timestep        0.1
-fix fxlan mobile langevin 1.0 1.0 100.0 48279
-fix fxnve mobile nve   # <-- needed by fix langevin (see lammps documentation)
-thermo          100
-run 2500
-
-unfix fxlan
-unfix fxnve
-
-# -- simulation protocol --
-
-print "--------- beginning simulation (using fix nvt) ---------"
-
-timestep        0.25
-dump            1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo          1000  # time interval for printing out "thermo" data
-
-
-
-
-
-# ------------------------- NPT ---------------------------
-
-# Set temp=300K, pressure=100bar, and equilibrate volume only in the z direction
-
-fix fxMoveStuff mobile npt temp 300 300 100 z 100 100 1000.0 dilate mobile
-
-#  ------ QUESTIONABLE (see below): ------
-
-fix Ffreezestuff Cgraphene rigid/npt single temp 300 300 100 z 100 100 1000.0 force * off off off torque * off off off dilate mobile
-
-#     -- Alternate npt rigid method --
-# I'm not sure which way is more correct, however 
-# this also seems to behave in a reasonable-looking way:
-#fix Ffreezestuff Cgraphene rigid single force * off off off torque * off off off
-#
-# The use of either "fix rigid" or "fix rigid/npt" to immobilize
-# an object is somewhat controversial.  Feel free to omit it.
-#(Neither Trung or Steve Plimpton use rigid or rigid/npt for immobilizing 
-#molecules, but I noticed that at NPT, it does a better job of maintaining 
-# the correct volume. However "fix rigid" has changed since then (2011), 
-# so this may no longer be true.  Please use this example with caution.)
-#  ----------------------------------------
-
-# IMPORTANT for NPT: You must use "neigh_modify" to turn off calculation of the
-#                    forces between immobilized atoms.
-neigh_modify exclude group Cgraphene Cgraphene
-
-# The next two lines recalculate the temperature 
-# using only the mobile degrees of freedom:
-
-compute tempMobile mobile temp
-compute pressMobile all pressure tempMobile
-
-thermo_style custom step c_tempMobile c_pressMobile temp press vol
-
-fix_modify fxMoveStuff temp tempMobile
-
-run             100000
-
-write_data  system_after_npt.data
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.)
-
diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/nanotube+water/run.in.nvt
deleted file mode 100644
index 59c847c07d..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/nanotube+water/run.in.nvt
+++ /dev/null
@@ -1,79 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, or run it using ./README_sh.)
-#     (You do not need to run LAMMPS to equilibrate the system before
-#      using this file.)
-
-# ----------------------------- Initialization Section --------------------
-
-include system.in.init
-
-
-# ----------------------------- Atom Definition Section -------------------
-
-read_data system.data
-
-
-# ----------------------------- Settings Section --------------------------
-
-include system.in.settings
-
-
-# ----------------------------- Run Section -------------------------------
-
-
-
-# Optional: Improve efficiency by omitting the calcuation of interactions 
-# between immobile atoms. (Note: This is not optional under NPT conditions.)
-neigh_modify exclude group Cgraphene Cgraphene
-
-# Only the Cgraphene atoms are immobile.
-group mobile subtract all Cgraphene
-
-
-
-# -- minimization protocol --
-
-# Unfortunately you can not use the LAMMPS "minimize" command on this system
-# because there is no way to immobilize the carbon graphene & nanotube atoms
-# during minimization.  Instead, we can use langevin dynamics with a large 
-# damping parameter and a small timestep.
-
-print "--------- beginning minimization (using fix langevin) ---------"
-
-timestep        0.1
-fix fxlan mobile langevin 1.0 1.0 100.0 48279
-fix fxnve mobile nve   # <-- needed by fix langevin (see lammps documentation)
-thermo          100
-run 2500
-
-unfix fxlan
-unfix fxnve
-
-# -- simulation protocol --
-
-print "--------- beginning simulation (using fix nvt) ---------"
-
-timestep        1.0
-dump            1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-thermo_style    custom step temp pe etotal press vol epair #ebond eangle edihed
-thermo          500  # time interval for printing out "thermo" data
-
-
-# Integrate the equations of motion:
-fix fxMoveStuff mobile nvt temp 300.0 300.0 100.0
-
-# The next two lines recalculate the temperature 
-# using only the mobile degrees of freedom:
-
-compute tempMobile mobile temp
-fix_modify fxMoveStuff temp tempMobile
-
-restart         5000000   restart_nvt
-run		10000000
-
-write_data  system_after_nvt.data
-
diff --git a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README.TXT b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README.TXT
deleted file mode 100644
index 0e58ef44c7..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README.TXT
+++ /dev/null
@@ -1,10 +0,0 @@
-This is a simple system of 260 water molecules.
-
-In this example, the coordinates of the atoms are read from a PDB file
-instead of being specified manually (as well as the boundary information).
-
-The PDB file was generated by the useful "solvate" utility which comes with VMD.
-(To generate this file yourself, run VMD, click on the "Extensions" menu, 
-and select Modeling-->Add Solvation Box.
-In this example, I made a box whose x,y,z dimensions were 16,24,24.)
-
diff --git a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_run.sh b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_run.sh
deleted file mode 100755
index 022c53ce3b..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_run.sh
+++ /dev/null
@@ -1,31 +0,0 @@
-# --- Running LAMMPS ---
-#  -- Prerequisites: --
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_linux" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_linux -i run.in.npt  # minimization and simulation at constant pressure
-lmp_linux -i run.in.nvt  # minimization and simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation are ignored when beginning the simulation at constant volume.
-#       This can be fixed.  Read "run.in.nvt" for equilibration instructions.)
-
-
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_linux -i run.in.npt
-#mpirun -np 4 lmp_linux -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_setup.sh
deleted file mode 100755
index 5d2be21331..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_setup.sh
+++ /dev/null
@@ -1,32 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-cd moltemplate_files/    # (The .lt input files are in this directory)
- 
-  moltemplate.sh -pdb solvate.pdb system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
-
-
-#    
-#This will prepare LAMMPS input files for a box of water
-#(In this example, we are using the "SPC/E" water model.)
-#The number of water molecules in the "wat = new SPCE [260]" command
-#must equal the number of water molecules in the PDB file.
-#
-#Coordinates and boundary-box information is read from the .pdb file.
-#
-#You can also specify this information directly in the ttree file.
-#See the comments section in "system.lt" for details.
-#
diff --git a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_visualize.txt
deleted file mode 100644
index 8063d535f8..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_visualize.txt
+++ /dev/null
@@ -1,64 +0,0 @@
- ------- Instructions to view a trajectory in VMD --------
-
- ------- Disclaimer -------
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-   (Note, at this point the image shown in the VMD graphics window may
-   not appear correct or incomplete.  The coordinates of the atoms may
-   overlap if you asked moltemplate.sh to load your coordinates from 
-   a PDB or XYZ file.
-   However, later after you have run a simulation, the trajectories 
-   should appear reasonably correct when you load them in VMD using
-   the PSF file you just generated.)
-
-
-Later, to Load a trajectory in VMD:
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it
-
------  Wrap the coordinates to the unit cell
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Enter:
-
-    DISCLAIMER: I'M NOT SURE THESE COMMANDS ARE CORRECT.
-                LOOKUP "pbctools" FOR DETAILS.
-
-    pbc wrap -compound res -all
-    pbc box
-
-    # If you have a solute of type 1, then use this:
-    #pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-"1" corresponds to the "O" atom type 
-"2" corresponds to the "H" atom type 
-
-3) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types:
-
-sed -e 's/   1    1      /   O    O      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf > system.psf
-
-(If you do this, I guess that you might have to use 
- "type=O" and "type=H" in step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/.0 b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/.0
deleted file mode 100644
index e69de29bb2..0000000000
diff --git a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/README.sh b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/README.sh
deleted file mode 100755
index 4ebc7b17a3..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/README.sh
+++ /dev/null
@@ -1,11 +0,0 @@
-
-# Run moltemplate this way:
-
-moltemplate.sh -pdb solvate.pdb system.lt
-
-
-# The PDB file was generated by the "solvate" utility which comes with VMD.
-# (To generate this file yourself, run VMD, click on the "Extensions" menu, 
-# and select Modeling-->Add Solvation Box.
-# In this example, I made a box whose x,y,z dimensions were 16,24,24.)
-
diff --git a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/solvate.pdb b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/solvate.pdb
deleted file mode 100644
index 0ed5103cbb..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/solvate.pdb
+++ /dev/null
@@ -1,782 +0,0 @@
-CRYST1   16.000   24.000   24.000  90.00  90.00  90.00 P 1           1
-ATOM      1  OH2 TIP3W   5       3.668  10.082  15.904  1.00  0.00      WT1  O
-ATOM      2  H1  TIP3W   5       3.224  10.451  15.101  1.00  0.00      WT1  H
-ATOM      3  H2  TIP3W   5       3.092  10.379  16.627  1.00  0.00      WT1  H
-ATOM      4  OH2 TIP3W   7       6.033   4.876  20.891  1.00  0.00      WT1  O
-ATOM      5  H1  TIP3W   7       6.078   5.224  21.798  1.00  0.00      WT1  H
-ATOM      6  H2  TIP3W   7       6.592   4.088  20.961  1.00  0.00      WT1  H
-ATOM      7  OH2 TIP3W  21       5.186  16.696  12.072  1.00  0.00      WT1  O
-ATOM      8  H1  TIP3W  21       6.083  16.979  11.816  1.00  0.00      WT1  H
-ATOM      9  H2  TIP3W  21       5.337  15.832  12.490  1.00  0.00      WT1  H
-ATOM     10  OH2 TIP3W  29       8.324  13.811  21.332  1.00  0.00      WT1  O
-ATOM     11  H1  TIP3W  29       8.633  13.348  22.112  1.00  0.00      WT1  H
-ATOM     12  H2  TIP3W  29       8.506  13.116  20.645  1.00  0.00      WT1  H
-ATOM     13  OH2 TIP3W  44       3.786  16.318   1.310  1.00  0.00      WT1  O
-ATOM     14  H1  TIP3W  44       3.781  15.388   1.196  1.00  0.00      WT1  H
-ATOM     15  H2  TIP3W  44       4.528  16.580   0.781  1.00  0.00      WT1  H
-ATOM     16  OH2 TIP3W  46       6.205   6.991  18.442  1.00  0.00      WT1  O
-ATOM     17  H1  TIP3W  46       6.782   7.347  19.152  1.00  0.00      WT1  H
-ATOM     18  H2  TIP3W  46       5.309   7.062  18.800  1.00  0.00      WT1  H
-ATOM     19  OH2 TIP3W  48       2.750   8.844   9.629  1.00  0.00      WT1  O
-ATOM     20  H1  TIP3W  48       2.110   8.290   9.998  1.00  0.00      WT1  H
-ATOM     21  H2  TIP3W  48       2.164   9.245   8.962  1.00  0.00      WT1  H
-ATOM     22  OH2 TIP3W  52       3.935  16.195  22.109  1.00  0.00      WT1  O
-ATOM     23  H1  TIP3W  52       4.870  16.034  21.985  1.00  0.00      WT1  H
-ATOM     24  H2  TIP3W  52       3.655  15.367  22.581  1.00  0.00      WT1  H
-ATOM     25  OH2 TIP3W  64      10.674   8.909   4.986  1.00  0.00      WT1  O
-ATOM     26  H1  TIP3W  64      10.998   8.871   5.932  1.00  0.00      WT1  H
-ATOM     27  H2  TIP3W  64       9.748   9.270   5.075  1.00  0.00      WT1  H
-ATOM     28  OH2 TIP3W  67       0.002   5.667  14.591  1.00  0.00      WT1  O
-ATOM     29  H1  TIP3W  67       0.483   5.990  13.830  1.00  0.00      WT1  H
-ATOM     30  H2  TIP3W  67       0.608   5.781  15.347  1.00  0.00      WT1  H
-ATOM     31  OH2 TIP3W  68       9.882   9.156  14.916  1.00  0.00      WT1  O
-ATOM     32  H1  TIP3W  68       9.574   9.753  15.597  1.00  0.00      WT1  H
-ATOM     33  H2  TIP3W  68      10.021   8.264  15.289  1.00  0.00      WT1  H
-ATOM     34  OH2 TIP3W  87       1.661   6.681   1.943  1.00  0.00      WT1  O
-ATOM     35  H1  TIP3W  87       1.943   5.739   1.981  1.00  0.00      WT1  H
-ATOM     36  H2  TIP3W  87       0.778   6.599   1.483  1.00  0.00      WT1  H
-ATOM     37  OH2 TIP3W  88       4.821  20.603  11.239  1.00  0.00      WT1  O
-ATOM     38  H1  TIP3W  88       5.466  20.782  11.963  1.00  0.00      WT1  H
-ATOM     39  H2  TIP3W  88       5.384  20.914  10.456  1.00  0.00      WT1  H
-ATOM     40  OH2 TIP3W  90      15.022  20.855  12.831  1.00  0.00      WT1  O
-ATOM     41  H1  TIP3W  90      14.222  20.809  13.292  1.00  0.00      WT1  H
-ATOM     42  H2  TIP3W  90      14.673  21.057  11.918  1.00  0.00      WT1  H
-ATOM     43  OH2 TIP3W  94       1.339   3.782  22.814  1.00  0.00      WT1  O
-ATOM     44  H1  TIP3W  94       0.839   3.425  22.087  1.00  0.00      WT1  H
-ATOM     45  H2  TIP3W  94       1.775   3.077  23.138  1.00  0.00      WT1  H
-ATOM     46  OH2 TIP3W  95       0.485  15.137  22.476  1.00  0.00      WT1  O
-ATOM     47  H1  TIP3W  95       0.644  15.425  23.349  1.00  0.00      WT1  H
-ATOM     48  H2  TIP3W  95       0.312  15.961  21.975  1.00  0.00      WT1  H
-ATOM     49  OH2 TIP3W 111      10.426   7.604   2.404  1.00  0.00      WT1  O
-ATOM     50  H1  TIP3W 111      10.761   8.401   1.994  1.00  0.00      WT1  H
-ATOM     51  H2  TIP3W 111      10.248   7.889   3.308  1.00  0.00      WT1  H
-ATOM     52  OH2 TIP3W 113       4.269  22.752  16.265  1.00  0.00      WT1  O
-ATOM     53  H1  TIP3W 113       4.149  23.680  15.888  1.00  0.00      WT1  H
-ATOM     54  H2  TIP3W 113       5.061  22.796  16.776  1.00  0.00      WT1  H
-ATOM     55  OH2 TIP3W 130      10.926   5.365   1.018  1.00  0.00      WT1  O
-ATOM     56  H1  TIP3W 130      11.138   4.769   1.754  1.00  0.00      WT1  H
-ATOM     57  H2  TIP3W 130      10.657   6.212   1.493  1.00  0.00      WT1  H
-ATOM     58  OH2 TIP3W 133       8.647   4.314  19.278  1.00  0.00      WT1  O
-ATOM     59  H1  TIP3W 133       7.964   3.611  19.326  1.00  0.00      WT1  H
-ATOM     60  H2  TIP3W 133       8.043   5.064  19.153  1.00  0.00      WT1  H
-ATOM     61  OH2 TIP3W 134       8.381  17.319  23.275  1.00  0.00      WT1  O
-ATOM     62  H1  TIP3W 134       7.516  17.340  23.695  1.00  0.00      WT1  H
-ATOM     63  H2  TIP3W 134       8.431  18.263  23.009  1.00  0.00      WT1  H
-ATOM     64  OH2 TIP3W 150       4.299  17.774   7.169  1.00  0.00      WT1  O
-ATOM     65  H1  TIP3W 150       3.303  17.803   7.322  1.00  0.00      WT1  H
-ATOM     66  H2  TIP3W 150       4.533  18.755   6.924  1.00  0.00      WT1  H
-ATOM     67  OH2 TIP3W 152       8.892  12.977   5.321  1.00  0.00      WT1  O
-ATOM     68  H1  TIP3W 152       8.119  12.478   5.443  1.00  0.00      WT1  H
-ATOM     69  H2  TIP3W 152       9.342  12.557   4.536  1.00  0.00      WT1  H
-ATOM     70  OH2 TIP3W 167       2.174  18.468   2.212  1.00  0.00      WT1  O
-ATOM     71  H1  TIP3W 167       2.632  17.628   2.203  1.00  0.00      WT1  H
-ATOM     72  H2  TIP3W 167       2.931  19.120   2.281  1.00  0.00      WT1  H
-ATOM     73  OH2 TIP3W 239      13.612  17.680  18.622  1.00  0.00      WT1  O
-ATOM     74  H1  TIP3W 239      13.744  17.414  19.508  1.00  0.00      WT1  H
-ATOM     75  H2  TIP3W 239      14.526  17.831  18.347  1.00  0.00      WT1  H
-ATOM     76  OH2 TIP3W 443       9.935  12.876  10.191  1.00  0.00      WT1  O
-ATOM     77  H1  TIP3W 443       9.709  12.098   9.634  1.00  0.00      WT1  H
-ATOM     78  H2  TIP3W 443       9.472  12.766  11.018  1.00  0.00      WT1  H
-ATOM     79  OH2 TIP3W 450       7.060   2.074  19.830  1.00  0.00      WT1  O
-ATOM     80  H1  TIP3W 450       7.650   1.619  20.528  1.00  0.00      WT1  H
-ATOM     81  H2  TIP3W 450       6.148   1.796  20.035  1.00  0.00      WT1  H
-ATOM     82  OH2 TIP3W 465      13.891   1.919   2.992  1.00  0.00      WT1  O
-ATOM     83  H1  TIP3W 465      14.198   2.681   3.422  1.00  0.00      WT1  H
-ATOM     84  H2  TIP3W 465      13.212   1.577   3.578  1.00  0.00      WT1  H
-ATOM     85  OH2 TIP3W 466       8.823  10.581   8.827  1.00  0.00      WT1  O
-ATOM     86  H1  TIP3W 466       8.183  10.753   8.148  1.00  0.00      WT1  H
-ATOM     87  H2  TIP3W 466       8.389  10.061   9.534  1.00  0.00      WT1  H
-ATOM     88  OH2 TIP3W 469       9.078  11.967  12.734  1.00  0.00      WT1  O
-ATOM     89  H1  TIP3W 469       8.228  11.561  12.993  1.00  0.00      WT1  H
-ATOM     90  H2  TIP3W 469       9.512  12.194  13.560  1.00  0.00      WT1  H
-ATOM     91  OH2 TIP3W 484      10.282   0.640   2.053  1.00  0.00      WT1  O
-ATOM     92  H1  TIP3W 484      10.367   0.959   3.016  1.00  0.00      WT1  H
-ATOM     93  H2  TIP3W 484       9.743   1.323   1.667  1.00  0.00      WT1  H
-ATOM     94  OH2 TIP3W 485       4.618   8.125   7.777  1.00  0.00      WT1  O
-ATOM     95  H1  TIP3W 485       5.405   7.919   8.314  1.00  0.00      WT1  H
-ATOM     96  H2  TIP3W 485       4.002   8.458   8.422  1.00  0.00      WT1  H
-ATOM     97  OH2 TIP3W 486       3.403   4.687   9.815  1.00  0.00      WT1  O
-ATOM     98  H1  TIP3W 486       3.109   5.272   9.097  1.00  0.00      WT1  H
-ATOM     99  H2  TIP3W 486       3.817   3.973   9.327  1.00  0.00      WT1  H
-ATOM    100  OH2 TIP3W 489       3.276   7.465  19.325  1.00  0.00      WT1  O
-ATOM    101  H1  TIP3W 489       2.772   6.991  19.964  1.00  0.00      WT1  H
-ATOM    102  H2  TIP3W 489       3.604   8.288  19.753  1.00  0.00      WT1  H
-ATOM    103  OH2 TIP3W 503       3.119  10.325  13.158  1.00  0.00      WT1  O
-ATOM    104  H1  TIP3W 503       3.598  10.900  12.512  1.00  0.00      WT1  H
-ATOM    105  H2  TIP3W 503       3.440   9.430  12.962  1.00  0.00      WT1  H
-ATOM    106  OH2 TIP3W 506       2.378   5.806  16.253  1.00  0.00      WT1  O
-ATOM    107  H1  TIP3W 506       2.157   6.161  17.099  1.00  0.00      WT1  H
-ATOM    108  H2  TIP3W 506       3.301   6.032  16.126  1.00  0.00      WT1  H
-ATOM    109  OH2 TIP3W 507       6.382  22.271   2.319  1.00  0.00      WT1  O
-ATOM    110  H1  TIP3W 507       5.550  22.035   1.847  1.00  0.00      WT1  H
-ATOM    111  H2  TIP3W 507       6.859  21.472   2.192  1.00  0.00      WT1  H
-ATOM    112  OH2 TIP3W 509       4.017   3.905  19.418  1.00  0.00      WT1  O
-ATOM    113  H1  TIP3W 509       3.142   4.042  19.132  1.00  0.00      WT1  H
-ATOM    114  H2  TIP3W 509       4.582   4.727  19.295  1.00  0.00      WT1  H
-ATOM    115  OH2 TIP3W 511       2.344  20.472  21.631  1.00  0.00      WT1  O
-ATOM    116  H1  TIP3W 511       2.932  20.821  20.945  1.00  0.00      WT1  H
-ATOM    117  H2  TIP3W 511       1.467  20.548  21.138  1.00  0.00      WT1  H
-ATOM    118  OH2 TIP3W 517      14.526  10.532  20.137  1.00  0.00      WT1  O
-ATOM    119  H1  TIP3W 517      14.162   9.733  20.503  1.00  0.00      WT1  H
-ATOM    120  H2  TIP3W 517      14.466  10.420  19.194  1.00  0.00      WT1  H
-ATOM    121  OH2 TIP3W 533       5.573  14.804  19.090  1.00  0.00      WT1  O
-ATOM    122  H1  TIP3W 533       5.959  15.339  19.808  1.00  0.00      WT1  H
-ATOM    123  H2  TIP3W 533       5.869  15.413  18.331  1.00  0.00      WT1  H
-ATOM    124  OH2 TIP3W 543       5.458  13.097   4.589  1.00  0.00      WT1  O
-ATOM    125  H1  TIP3W 543       5.673  13.019   3.612  1.00  0.00      WT1  H
-ATOM    126  H2  TIP3W 543       4.899  13.894   4.657  1.00  0.00      WT1  H
-ATOM    127  OH2 TIP3W 550       4.552   1.370  20.330  1.00  0.00      WT1  O
-ATOM    128  H1  TIP3W 550       4.274   2.194  19.953  1.00  0.00      WT1  H
-ATOM    129  H2  TIP3W 550       4.235   0.801  19.571  1.00  0.00      WT1  H
-ATOM    130  OH2 TIP3W 554       5.160  13.744   7.954  1.00  0.00      WT1  O
-ATOM    131  H1  TIP3W 554       6.048  13.422   8.207  1.00  0.00      WT1  H
-ATOM    132  H2  TIP3W 554       5.008  14.493   8.528  1.00  0.00      WT1  H
-ATOM    133  OH2 TIP3W 558      10.390   6.386  18.828  1.00  0.00      WT1  O
-ATOM    134  H1  TIP3W 558      10.688   6.484  19.731  1.00  0.00      WT1  H
-ATOM    135  H2  TIP3W 558       9.844   5.589  18.921  1.00  0.00      WT1  H
-ATOM    136  OH2 TIP3W 562       1.678  21.942   1.035  1.00  0.00      WT1  O
-ATOM    137  H1  TIP3W 562       1.272  21.280   1.592  1.00  0.00      WT1  H
-ATOM    138  H2  TIP3W 562       1.498  22.809   1.493  1.00  0.00      WT1  H
-ATOM    139  OH2 TIP3W 568       9.630  21.547   3.000  1.00  0.00      WT1  O
-ATOM    140  H1  TIP3W 568       9.601  22.471   2.643  1.00  0.00      WT1  H
-ATOM    141  H2  TIP3W 568       9.287  20.954   2.312  1.00  0.00      WT1  H
-ATOM    142  OH2 TIP3W 575       2.344  10.571   2.624  1.00  0.00      WT1  O
-ATOM    143  H1  TIP3W 575       2.122  10.753   3.553  1.00  0.00      WT1  H
-ATOM    144  H2  TIP3W 575       2.947   9.791   2.617  1.00  0.00      WT1  H
-ATOM    145  OH2 TIP3W 584       0.823  23.668   2.888  1.00  0.00      WT1  O
-ATOM    146  H1  TIP3W 584       1.636  23.316   3.340  1.00  0.00      WT1  H
-ATOM    147  H2  TIP3W 584       0.253  23.978   3.640  1.00  0.00      WT1  H
-ATOM    148  OH2 TIP3W 594       2.710   6.185   7.540  1.00  0.00      WT1  O
-ATOM    149  H1  TIP3W 594       2.467   6.236   6.561  1.00  0.00      WT1  H
-ATOM    150  H2  TIP3W 594       3.410   6.855   7.580  1.00  0.00      WT1  H
-ATOM    151  OH2 TIP3W 595       6.911  19.458  17.335  1.00  0.00      WT1  O
-ATOM    152  H1  TIP3W 595       7.517  20.118  16.957  1.00  0.00      WT1  H
-ATOM    153  H2  TIP3W 595       6.315  19.136  16.588  1.00  0.00      WT1  H
-ATOM    154  OH2 TIP3W 613      13.540  22.220   2.748  1.00  0.00      WT1  O
-ATOM    155  H1  TIP3W 613      12.965  22.475   3.462  1.00  0.00      WT1  H
-ATOM    156  H2  TIP3W 613      14.428  22.404   3.074  1.00  0.00      WT1  H
-ATOM    157  OH2 TIP3W 634      10.929  14.750   5.718  1.00  0.00      WT1  O
-ATOM    158  H1  TIP3W 634      10.050  14.541   5.408  1.00  0.00      WT1  H
-ATOM    159  H2  TIP3W 634      11.401  13.879   5.717  1.00  0.00      WT1  H
-ATOM    160  OH2 TIP3W 822       0.747   4.469  10.579  1.00  0.00      WT1  O
-ATOM    161  H1  TIP3W 822       0.426   3.568  10.339  1.00  0.00      WT1  H
-ATOM    162  H2  TIP3W 822       1.505   4.585   9.990  1.00  0.00      WT1  H
-ATOM    163  OH2 TIP3W 849       5.356   5.388  16.046  1.00  0.00      WT1  O
-ATOM    164  H1  TIP3W 849       5.884   6.064  16.461  1.00  0.00      WT1  H
-ATOM    165  H2  TIP3W 849       5.592   4.622  16.537  1.00  0.00      WT1  H
-ATOM    166  OH2 TIP3W 867      10.704   6.721  15.883  1.00  0.00      WT1  O
-ATOM    167  H1  TIP3W 867      10.901   6.912  16.836  1.00  0.00      WT1  H
-ATOM    168  H2  TIP3W 867      10.127   5.972  15.998  1.00  0.00      WT1  H
-ATOM    169  OH2 TIP3W 891      11.763  19.614   9.958  1.00  0.00      WT1  O
-ATOM    170  H1  TIP3W 891      12.279  20.405   9.866  1.00  0.00      WT1  H
-ATOM    171  H2  TIP3W 891      12.435  18.905   9.901  1.00  0.00      WT1  H
-ATOM    172  OH2 TIP3W 906       7.027   2.224  13.411  1.00  0.00      WT1  O
-ATOM    173  H1  TIP3W 906       6.185   2.801  13.535  1.00  0.00      WT1  H
-ATOM    174  H2  TIP3W 906       6.692   1.403  13.742  1.00  0.00      WT1  H
-ATOM    175  OH2 TIP3W 908       4.028   7.699  12.776  1.00  0.00      WT1  O
-ATOM    176  H1  TIP3W 908       4.577   7.193  12.138  1.00  0.00      WT1  H
-ATOM    177  H2  TIP3W 908       3.171   7.320  12.544  1.00  0.00      WT1  H
-ATOM    178  OH2 TIP3W 924      12.493   9.451   2.215  1.00  0.00      WT1  O
-ATOM    179  H1  TIP3W 924      12.908   9.840   2.987  1.00  0.00      WT1  H
-ATOM    180  H2  TIP3W 924      12.982   8.641   2.039  1.00  0.00      WT1  H
-ATOM    181  OH2 TIP3W 927      11.177   9.610   7.928  1.00  0.00      WT1  O
-ATOM    182  H1  TIP3W 927      10.443  10.172   8.053  1.00  0.00      WT1  H
-ATOM    183  H2  TIP3W 927      10.866   8.788   8.298  1.00  0.00      WT1  H
-ATOM    184  OH2 TIP3W 928       1.838   3.206  15.398  1.00  0.00      WT1  O
-ATOM    185  H1  TIP3W 928       2.201   4.081  15.545  1.00  0.00      WT1  H
-ATOM    186  H2  TIP3W 928       2.117   2.999  14.422  1.00  0.00      WT1  H
-ATOM    187  OH2 TIP3W 930       1.899  11.624  17.893  1.00  0.00      WT1  O
-ATOM    188  H1  TIP3W 930       1.139  11.678  17.305  1.00  0.00      WT1  H
-ATOM    189  H2  TIP3W 930       2.258  12.535  17.855  1.00  0.00      WT1  H
-ATOM    190  OH2 TIP3W 932       9.220  13.904  17.340  1.00  0.00      WT1  O
-ATOM    191  H1  TIP3W 932      10.062  14.198  17.738  1.00  0.00      WT1  H
-ATOM    192  H2  TIP3W 932       9.394  12.999  17.102  1.00  0.00      WT1  H
-ATOM    193  OH2 TIP3W 933       3.458   9.868  22.419  1.00  0.00      WT1  O
-ATOM    194  H1  TIP3W 933       4.398  10.016  22.654  1.00  0.00      WT1  H
-ATOM    195  H2  TIP3W 933       3.448  10.189  21.495  1.00  0.00      WT1  H
-ATOM    196  OH2 TIP3W 947      15.430   3.274   7.407  1.00  0.00      WT1  O
-ATOM    197  H1  TIP3W 947      15.458   2.741   8.157  1.00  0.00      WT1  H
-ATOM    198  H2  TIP3W 947      15.933   2.740   6.770  1.00  0.00      WT1  H
-ATOM    199  OH2 TIP3W 948      13.134   4.535   6.559  1.00  0.00      WT1  O
-ATOM    200  H1  TIP3W 948      12.434   3.932   6.938  1.00  0.00      WT1  H
-ATOM    201  H2  TIP3W 948      13.959   4.162   6.965  1.00  0.00      WT1  H
-ATOM    202  OH2 TIP3W 951      10.295  14.066  14.320  1.00  0.00      WT1  O
-ATOM    203  H1  TIP3W 951      10.592  14.067  15.226  1.00  0.00      WT1  H
-ATOM    204  H2  TIP3W 951       9.322  14.226  14.350  1.00  0.00      WT1  H
-ATOM    205  OH2 TIP3W 964       7.830  19.751   1.995  1.00  0.00      WT1  O
-ATOM    206  H1  TIP3W 964       7.257  19.870   1.247  1.00  0.00      WT1  H
-ATOM    207  H2  TIP3W 964       8.329  18.923   1.885  1.00  0.00      WT1  H
-ATOM    208  OH2 TIP3W 972      15.027  11.249   9.806  1.00  0.00      WT1  O
-ATOM    209  H1  TIP3W 972      15.636  10.953   9.104  1.00  0.00      WT1  H
-ATOM    210  H2  TIP3W 972      14.929  12.194   9.545  1.00  0.00      WT1  H
-ATOM    211  OH2 TIP3W 974      10.274  11.448  20.959  1.00  0.00      WT1  O
-ATOM    212  H1  TIP3W 974      10.893  11.073  21.654  1.00  0.00      WT1  H
-ATOM    213  H2  TIP3W 974      10.344  10.891  20.238  1.00  0.00      WT1  H
-ATOM    214  OH2 TIP3W 975      11.473   6.075  21.702  1.00  0.00      WT1  O
-ATOM    215  H1  TIP3W 975      12.046   5.667  22.431  1.00  0.00      WT1  H
-ATOM    216  H2  TIP3W 975      10.554   5.939  22.100  1.00  0.00      WT1  H
-ATOM    217  OH2 TIP3W 995       6.800  16.659  17.184  1.00  0.00      WT1  O
-ATOM    218  H1  TIP3W 995       7.143  16.649  16.327  1.00  0.00      WT1  H
-ATOM    219  H2  TIP3W 995       7.109  17.502  17.568  1.00  0.00      WT1  H
-ATOM    220  OH2 TIP3W1007      14.603  18.110   3.213  1.00  0.00      WT1  O
-ATOM    221  H1  TIP3W1007      14.275  17.655   3.963  1.00  0.00      WT1  H
-ATOM    222  H2  TIP3W1007      13.842  18.606   2.878  1.00  0.00      WT1  H
-ATOM    223  OH2 TIP3W1011       4.753  20.139   5.475  1.00  0.00      WT1  O
-ATOM    224  H1  TIP3W1011       4.769  21.053   5.846  1.00  0.00      WT1  H
-ATOM    225  H2  TIP3W1011       5.663  20.031   5.201  1.00  0.00      WT1  H
-ATOM    226  OH2 TIP3W1013       1.615  17.355  14.355  1.00  0.00      WT1  O
-ATOM    227  H1  TIP3W1013       1.225  16.480  14.420  1.00  0.00      WT1  H
-ATOM    228  H2  TIP3W1013       0.859  17.984  14.051  1.00  0.00      WT1  H
-ATOM    229  OH2 TIP3W1014      11.087  15.787  20.150  1.00  0.00      WT1  O
-ATOM    230  H1  TIP3W1014      11.221  14.877  19.698  1.00  0.00      WT1  H
-ATOM    231  H2  TIP3W1014      11.936  15.940  20.591  1.00  0.00      WT1  H
-ATOM    232  OH2 TIP3W1017       9.784  18.060  16.439  1.00  0.00      WT1  O
-ATOM    233  H1  TIP3W1017      10.576  18.166  15.922  1.00  0.00      WT1  H
-ATOM    234  H2  TIP3W1017       9.941  18.584  17.234  1.00  0.00      WT1  H
-ATOM    235  OH2 TIP3W1018       2.369  19.620  10.838  1.00  0.00      WT1  O
-ATOM    236  H1  TIP3W1018       2.051  19.425  11.701  1.00  0.00      WT1  H
-ATOM    237  H2  TIP3W1018       3.347  19.717  10.923  1.00  0.00      WT1  H
-ATOM    238  OH2 TIP3W1027      15.158  15.218   1.453  1.00  0.00      WT1  O
-ATOM    239  H1  TIP3W1027      15.286  16.123   1.160  1.00  0.00      WT1  H
-ATOM    240  H2  TIP3W1027      14.175  15.219   1.587  1.00  0.00      WT1  H
-ATOM    241  OH2 TIP3W1032       7.929   9.601   4.322  1.00  0.00      WT1  O
-ATOM    242  H1  TIP3W1032       7.364  10.340   3.912  1.00  0.00      WT1  H
-ATOM    243  H2  TIP3W1032       7.318   9.011   4.820  1.00  0.00      WT1  H
-ATOM    244  OH2 TIP3W1053      11.585  23.121  19.455  1.00  0.00      WT1  O
-ATOM    245  H1  TIP3W1053      12.413  23.205  19.982  1.00  0.00      WT1  H
-ATOM    246  H2  TIP3W1053      10.816  23.266  20.095  1.00  0.00      WT1  H
-ATOM    247  OH2 TIP3W1301       3.320   1.439   3.693  1.00  0.00      WT1  O
-ATOM    248  H1  TIP3W1301       3.018   1.263   2.795  1.00  0.00      WT1  H
-ATOM    249  H2  TIP3W1301       4.218   1.737   3.533  1.00  0.00      WT1  H
-ATOM    250  OH2 TIP3W1308       8.378  22.836  14.074  1.00  0.00      WT1  O
-ATOM    251  H1  TIP3W1308       9.127  23.085  13.478  1.00  0.00      WT1  H
-ATOM    252  H2  TIP3W1308       7.806  23.652  14.112  1.00  0.00      WT1  H
-ATOM    253  OH2 TIP3W1328       4.539   2.605   8.295  1.00  0.00      WT1  O
-ATOM    254  H1  TIP3W1328       5.460   2.702   8.123  1.00  0.00      WT1  H
-ATOM    255  H2  TIP3W1328       4.434   1.616   8.363  1.00  0.00      WT1  H
-ATOM    256  OH2 TIP3W1344       8.883  21.581   5.760  1.00  0.00      WT1  O
-ATOM    257  H1  TIP3W1344       8.705  22.232   6.446  1.00  0.00      WT1  H
-ATOM    258  H2  TIP3W1344       9.357  22.008   5.077  1.00  0.00      WT1  H
-ATOM    259  OH2 TIP3W1349      12.793  13.364  12.168  1.00  0.00      WT1  O
-ATOM    260  H1  TIP3W1349      12.787  13.548  11.223  1.00  0.00      WT1  H
-ATOM    261  H2  TIP3W1349      11.995  13.794  12.399  1.00  0.00      WT1  H
-ATOM    262  OH2 TIP3W1352       6.667   7.547   9.646  1.00  0.00      WT1  O
-ATOM    263  H1  TIP3W1352       6.103   6.975  10.296  1.00  0.00      WT1  H
-ATOM    264  H2  TIP3W1352       7.558   7.292  10.046  1.00  0.00      WT1  H
-ATOM    265  OH2 TIP3W1354       0.182  23.403  21.361  1.00  0.00      WT1  O
-ATOM    266  H1  TIP3W1354       0.301  23.585  22.346  1.00  0.00      WT1  H
-ATOM    267  H2  TIP3W1354       1.001  22.867  21.220  1.00  0.00      WT1  H
-ATOM    268  OH2 TIP3W1355      11.347  16.007  23.148  1.00  0.00      WT1  O
-ATOM    269  H1  TIP3W1355      11.779  15.126  23.087  1.00  0.00      WT1  H
-ATOM    270  H2  TIP3W1355      10.586  15.923  22.581  1.00  0.00      WT1  H
-ATOM    271  OH2 TIP3W1367      10.129  17.485   6.550  1.00  0.00      WT1  O
-ATOM    272  H1  TIP3W1367       9.231  17.467   6.920  1.00  0.00      WT1  H
-ATOM    273  H2  TIP3W1367      10.108  16.702   5.985  1.00  0.00      WT1  H
-ATOM    274  OH2 TIP3W1370       4.654   5.717   5.023  1.00  0.00      WT1  O
-ATOM    275  H1  TIP3W1370       5.059   5.126   4.395  1.00  0.00      WT1  H
-ATOM    276  H2  TIP3W1370       5.409   5.785   5.634  1.00  0.00      WT1  H
-ATOM    277  OH2 TIP3W1371      12.336  14.905   9.350  1.00  0.00      WT1  O
-ATOM    278  H1  TIP3W1371      11.849  15.588   8.883  1.00  0.00      WT1  H
-ATOM    279  H2  TIP3W1371      11.568  14.375   9.770  1.00  0.00      WT1  H
-ATOM    280  OH2 TIP3W1374       5.488  14.255  13.212  1.00  0.00      WT1  O
-ATOM    281  H1  TIP3W1374       6.279  14.126  13.709  1.00  0.00      WT1  H
-ATOM    282  H2  TIP3W1374       4.864  13.991  13.878  1.00  0.00      WT1  H
-ATOM    283  OH2 TIP3W1387       3.686   8.353   3.401  1.00  0.00      WT1  O
-ATOM    284  H1  TIP3W1387       4.494   7.930   3.084  1.00  0.00      WT1  H
-ATOM    285  H2  TIP3W1387       3.041   7.727   3.197  1.00  0.00      WT1  H
-ATOM    286  OH2 TIP3W1388      15.005  14.526  19.133  1.00  0.00      WT1  O
-ATOM    287  H1  TIP3W1388      15.742  13.941  19.238  1.00  0.00      WT1  H
-ATOM    288  H2  TIP3W1388      14.746  14.453  18.188  1.00  0.00      WT1  H
-ATOM    289  OH2 TIP3W1389      15.427  13.899  13.418  1.00  0.00      WT1  O
-ATOM    290  H1  TIP3W1389      15.598  14.703  13.915  1.00  0.00      WT1  H
-ATOM    291  H2  TIP3W1389      14.569  14.032  12.994  1.00  0.00      WT1  H
-ATOM    292  OH2 TIP3W1392      15.117  16.342  15.320  1.00  0.00      WT1  O
-ATOM    293  H1  TIP3W1392      14.190  16.658  15.235  1.00  0.00      WT1  H
-ATOM    294  H2  TIP3W1392      15.725  17.080  14.950  1.00  0.00      WT1  H
-ATOM    295  OH2 TIP3W1407      13.263  23.513   7.326  1.00  0.00      WT1  O
-ATOM    296  H1  TIP3W1407      14.083  23.900   7.689  1.00  0.00      WT1  H
-ATOM    297  H2  TIP3W1407      13.669  22.803   6.739  1.00  0.00      WT1  H
-ATOM    298  OH2 TIP3W1411      10.030  11.441   3.434  1.00  0.00      WT1  O
-ATOM    299  H1  TIP3W1411       9.274  10.827   3.422  1.00  0.00      WT1  H
-ATOM    300  H2  TIP3W1411      10.533  11.362   2.661  1.00  0.00      WT1  H
-ATOM    301  OH2 TIP3W1412      10.550   9.544  11.315  1.00  0.00      WT1  O
-ATOM    302  H1  TIP3W1412      10.055  10.343  11.396  1.00  0.00      WT1  H
-ATOM    303  H2  TIP3W1412      11.460   9.846  11.337  1.00  0.00      WT1  H
-ATOM    304  OH2 TIP3W1414       2.005  17.796  21.122  1.00  0.00      WT1  O
-ATOM    305  H1  TIP3W1414       2.773  17.325  21.598  1.00  0.00      WT1  H
-ATOM    306  H2  TIP3W1414       2.173  18.758  21.265  1.00  0.00      WT1  H
-ATOM    307  OH2 TIP3W1415      13.553  15.240  21.435  1.00  0.00      WT1  O
-ATOM    308  H1  TIP3W1415      14.103  14.959  20.726  1.00  0.00      WT1  H
-ATOM    309  H2  TIP3W1415      13.422  14.470  21.979  1.00  0.00      WT1  H
-ATOM    310  OH2 TIP3W1418      11.456   2.350  19.585  1.00  0.00      WT1  O
-ATOM    311  H1  TIP3W1418      10.731   2.931  19.730  1.00  0.00      WT1  H
-ATOM    312  H2  TIP3W1418      11.546   1.862  20.401  1.00  0.00      WT1  H
-ATOM    313  OH2 TIP3W1428      13.068   2.914  10.149  1.00  0.00      WT1  O
-ATOM    314  H1  TIP3W1428      12.803   2.473   9.295  1.00  0.00      WT1  H
-ATOM    315  H2  TIP3W1428      14.010   2.849  10.112  1.00  0.00      WT1  H
-ATOM    316  OH2 TIP3W1429       5.450   9.067   5.337  1.00  0.00      WT1  O
-ATOM    317  H1  TIP3W1429       4.722   8.840   4.711  1.00  0.00      WT1  H
-ATOM    318  H2  TIP3W1429       4.939   8.770   6.117  1.00  0.00      WT1  H
-ATOM    319  OH2 TIP3W1433       3.297  18.771  17.303  1.00  0.00      WT1  O
-ATOM    320  H1  TIP3W1433       3.913  19.272  17.825  1.00  0.00      WT1  H
-ATOM    321  H2  TIP3W1433       3.616  18.935  16.408  1.00  0.00      WT1  H
-ATOM    322  OH2 TIP3W1435       6.597  15.954  21.463  1.00  0.00      WT1  O
-ATOM    323  H1  TIP3W1435       7.157  15.160  21.200  1.00  0.00      WT1  H
-ATOM    324  H2  TIP3W1435       7.205  16.451  22.021  1.00  0.00      WT1  H
-ATOM    325  OH2 TIP3W1440       1.443   3.980  18.627  1.00  0.00      WT1  O
-ATOM    326  H1  TIP3W1440       1.536   3.050  18.247  1.00  0.00      WT1  H
-ATOM    327  H2  TIP3W1440       0.589   4.282  18.256  1.00  0.00      WT1  H
-ATOM    328  OH2 TIP3W1451       3.248  22.876   3.701  1.00  0.00      WT1  O
-ATOM    329  H1  TIP3W1451       2.662  22.334   4.248  1.00  0.00      WT1  H
-ATOM    330  H2  TIP3W1451       4.106  22.410   3.781  1.00  0.00      WT1  H
-ATOM    331  OH2 TIP3W1454       8.943  19.607   9.393  1.00  0.00      WT1  O
-ATOM    332  H1  TIP3W1454       9.890  19.666   9.174  1.00  0.00      WT1  H
-ATOM    333  H2  TIP3W1454       8.551  19.202   8.586  1.00  0.00      WT1  H
-ATOM    334  OH2 TIP3W1455       7.534  23.313  22.010  1.00  0.00      WT1  O
-ATOM    335  H1  TIP3W1455       7.309  22.777  22.738  1.00  0.00      WT1  H
-ATOM    336  H2  TIP3W1455       6.697  23.403  21.532  1.00  0.00      WT1  H
-ATOM    337  OH2 TIP3W1457      13.340  13.560  16.477  1.00  0.00      WT1  O
-ATOM    338  H1  TIP3W1457      13.400  13.568  15.542  1.00  0.00      WT1  H
-ATOM    339  H2  TIP3W1457      12.852  14.406  16.633  1.00  0.00      WT1  H
-ATOM    340  OH2 TIP3W1458       8.344   7.845  20.429  1.00  0.00      WT1  O
-ATOM    341  H1  TIP3W1458       8.479   8.292  21.236  1.00  0.00      WT1  H
-ATOM    342  H2  TIP3W1458       9.102   8.059  19.900  1.00  0.00      WT1  H
-ATOM    343  OH2 TIP3W1474       6.901  21.557   9.326  1.00  0.00      WT1  O
-ATOM    344  H1  TIP3W1474       7.410  20.744   9.384  1.00  0.00      WT1  H
-ATOM    345  H2  TIP3W1474       7.474  22.077   8.759  1.00  0.00      WT1  H
-ATOM    346  OH2 TIP3W1494      14.403   7.815  15.212  1.00  0.00      WT1  O
-ATOM    347  H1  TIP3W1494      13.532   8.206  14.911  1.00  0.00      WT1  H
-ATOM    348  H2  TIP3W1494      14.885   7.681  14.373  1.00  0.00      WT1  H
-ATOM    349  OH2 TIP3W1497       6.857  11.138   6.829  1.00  0.00      WT1  O
-ATOM    350  H1  TIP3W1497       6.107  11.750   6.800  1.00  0.00      WT1  H
-ATOM    351  H2  TIP3W1497       6.480  10.387   6.353  1.00  0.00      WT1  H
-ATOM    352  OH2 TIP3W1512      10.309  21.500  11.481  1.00  0.00      WT1  O
-ATOM    353  H1  TIP3W1512      11.014  20.928  11.185  1.00  0.00      WT1  H
-ATOM    354  H2  TIP3W1512       9.595  20.961  11.183  1.00  0.00      WT1  H
-ATOM    355  OH2 TIP3W1532      13.235  22.943  15.633  1.00  0.00      WT1  O
-ATOM    356  H1  TIP3W1532      12.613  22.525  16.194  1.00  0.00      WT1  H
-ATOM    357  H2  TIP3W1532      14.027  22.981  16.180  1.00  0.00      WT1  H
-ATOM    358  OH2 TIP3W1559       6.818  20.066  20.150  1.00  0.00      WT1  O
-ATOM    359  H1  TIP3W1559       7.686  20.067  20.626  1.00  0.00      WT1  H
-ATOM    360  H2  TIP3W1559       6.969  19.869  19.212  1.00  0.00      WT1  H
-ATOM    361  OH2 TIP3W1611       7.975  20.030  22.745  1.00  0.00      WT1  O
-ATOM    362  H1  TIP3W1611       8.632  20.654  22.435  1.00  0.00      WT1  H
-ATOM    363  H2  TIP3W1611       7.441  20.490  23.501  1.00  0.00      WT1  H
-ATOM    364  OH2 TIP3W1707      12.113   0.921   4.942  1.00  0.00      WT1  O
-ATOM    365  H1  TIP3W1707      12.819   0.635   5.562  1.00  0.00      WT1  H
-ATOM    366  H2  TIP3W1707      11.814   1.896   5.223  1.00  0.00      WT1  H
-ATOM    367  OH2 TIP3W1723       9.197   4.375  15.964  1.00  0.00      WT1  O
-ATOM    368  H1  TIP3W1723       9.163   3.590  15.387  1.00  0.00      WT1  H
-ATOM    369  H2  TIP3W1723       8.516   4.167  16.604  1.00  0.00      WT1  H
-ATOM    370  OH2 TIP3W1725       2.421   3.775   5.058  1.00  0.00      WT1  O
-ATOM    371  H1  TIP3W1725       2.684   2.934   4.652  1.00  0.00      WT1  H
-ATOM    372  H2  TIP3W1725       3.219   4.340   5.048  1.00  0.00      WT1  H
-ATOM    373  OH2 TIP3W1729       6.794   6.875  22.997  1.00  0.00      WT1  O
-ATOM    374  H1  TIP3W1729       7.166   7.815  23.093  1.00  0.00      WT1  H
-ATOM    375  H2  TIP3W1729       5.834   7.029  23.036  1.00  0.00      WT1  H
-ATOM    376  OH2 TIP3W1730      11.518   2.141  14.835  1.00  0.00      WT1  O
-ATOM    377  H1  TIP3W1730      11.356   2.769  14.101  1.00  0.00      WT1  H
-ATOM    378  H2  TIP3W1730      12.345   1.727  14.583  1.00  0.00      WT1  H
-ATOM    379  OH2 TIP3W1733       3.174   1.584  16.976  1.00  0.00      WT1  O
-ATOM    380  H1  TIP3W1733       2.370   2.077  16.810  1.00  0.00      WT1  H
-ATOM    381  H2  TIP3W1733       3.270   0.961  16.252  1.00  0.00      WT1  H
-ATOM    382  OH2 TIP3W1746      10.848  10.071  18.631  1.00  0.00      WT1  O
-ATOM    383  H1  TIP3W1746      10.345  10.477  17.907  1.00  0.00      WT1  H
-ATOM    384  H2  TIP3W1746      11.663  10.551  18.638  1.00  0.00      WT1  H
-ATOM    385  OH2 TIP3W1752      12.069   8.766  23.082  1.00  0.00      WT1  O
-ATOM    386  H1  TIP3W1752      12.023   9.290  23.888  1.00  0.00      WT1  H
-ATOM    387  H2  TIP3W1752      11.590   7.956  23.400  1.00  0.00      WT1  H
-ATOM    388  OH2 TIP3W1764       5.141   1.611   0.499  1.00  0.00      WT1  O
-ATOM    389  H1  TIP3W1764       4.697   1.110   1.234  1.00  0.00      WT1  H
-ATOM    390  H2  TIP3W1764       6.031   1.302   0.586  1.00  0.00      WT1  H
-ATOM    391  OH2 TIP3W1771       2.509   3.505  12.910  1.00  0.00      WT1  O
-ATOM    392  H1  TIP3W1771       2.114   4.138  12.315  1.00  0.00      WT1  H
-ATOM    393  H2  TIP3W1771       2.715   2.712  12.383  1.00  0.00      WT1  H
-ATOM    394  OH2 TIP3W1773      14.354   1.352  14.004  1.00  0.00      WT1  O
-ATOM    395  H1  TIP3W1773      14.694   0.623  14.565  1.00  0.00      WT1  H
-ATOM    396  H2  TIP3W1773      14.573   2.195  14.426  1.00  0.00      WT1  H
-ATOM    397  OH2 TIP3W1788      14.578  23.489  17.850  1.00  0.00      WT1  O
-ATOM    398  H1  TIP3W1788      15.476  23.267  17.861  1.00  0.00      WT1  H
-ATOM    399  H2  TIP3W1788      14.359  23.484  18.771  1.00  0.00      WT1  H
-ATOM    400  OH2 TIP3W1789       5.461   6.754   1.943  1.00  0.00      WT1  O
-ATOM    401  H1  TIP3W1789       6.412   6.627   2.018  1.00  0.00      WT1  H
-ATOM    402  H2  TIP3W1789       5.209   5.956   1.434  1.00  0.00      WT1  H
-ATOM    403  OH2 TIP3W1795      14.101   1.902  22.316  1.00  0.00      WT1  O
-ATOM    404  H1  TIP3W1795      14.886   2.398  22.002  1.00  0.00      WT1  H
-ATOM    405  H2  TIP3W1795      14.108   1.041  21.813  1.00  0.00      WT1  H
-ATOM    406  OH2 TIP3W1813       6.142  11.858  16.052  1.00  0.00      WT1  O
-ATOM    407  H1  TIP3W1813       5.762  12.642  15.675  1.00  0.00      WT1  H
-ATOM    408  H2  TIP3W1813       5.566  11.146  15.661  1.00  0.00      WT1  H
-ATOM    409  OH2 TIP3W1814      11.187  19.104  18.681  1.00  0.00      WT1  O
-ATOM    410  H1  TIP3W1814      12.029  18.566  18.863  1.00  0.00      WT1  H
-ATOM    411  H2  TIP3W1814      10.574  18.773  19.364  1.00  0.00      WT1  H
-ATOM    412  OH2 TIP3W1829      11.780  13.509   0.983  1.00  0.00      WT1  O
-ATOM    413  H1  TIP3W1829      12.311  13.422   1.794  1.00  0.00      WT1  H
-ATOM    414  H2  TIP3W1829      12.379  13.816   0.300  1.00  0.00      WT1  H
-ATOM    415  OH2 TIP3W1830      13.410  13.796   3.206  1.00  0.00      WT1  O
-ATOM    416  H1  TIP3W1830      12.860  13.342   3.952  1.00  0.00      WT1  H
-ATOM    417  H2  TIP3W1830      14.378  13.624   3.486  1.00  0.00      WT1  H
-ATOM    418  OH2 TIP3W1831       7.314   0.228   9.152  1.00  0.00      WT1  O
-ATOM    419  H1  TIP3W1831       7.447   0.196   8.157  1.00  0.00      WT1  H
-ATOM    420  H2  TIP3W1831       8.219   0.336   9.426  1.00  0.00      WT1  H
-ATOM    421  OH2 TIP3W1853       0.289  10.538  13.468  1.00  0.00      WT1  O
-ATOM    422  H1  TIP3W1853       0.286  10.937  12.602  1.00  0.00      WT1  H
-ATOM    423  H2  TIP3W1853       1.262  10.357  13.669  1.00  0.00      WT1  H
-ATOM    424  OH2 TIP3W1856      12.440  12.407   5.370  1.00  0.00      WT1  O
-ATOM    425  H1  TIP3W1856      11.652  11.887   5.105  1.00  0.00      WT1  H
-ATOM    426  H2  TIP3W1856      12.893  11.867   5.977  1.00  0.00      WT1  H
-ATOM    427  OH2 TIP3W1871       6.968  11.629   2.353  1.00  0.00      WT1  O
-ATOM    428  H1  TIP3W1871       6.575  10.896   1.807  1.00  0.00      WT1  H
-ATOM    429  H2  TIP3W1871       7.083  12.290   1.590  1.00  0.00      WT1  H
-ATOM    430  OH2 TIP3W1873      13.533  10.550   7.160  1.00  0.00      WT1  O
-ATOM    431  H1  TIP3W1873      12.608  10.309   7.490  1.00  0.00      WT1  H
-ATOM    432  H2  TIP3W1873      14.008  10.940   7.925  1.00  0.00      WT1  H
-ATOM    433  OH2 TIP3W1874      13.043  18.831  22.933  1.00  0.00      WT1  O
-ATOM    434  H1  TIP3W1874      13.439  17.936  22.986  1.00  0.00      WT1  H
-ATOM    435  H2  TIP3W1874      12.139  18.764  23.145  1.00  0.00      WT1  H
-ATOM    436  OH2 TIP3W1894      11.706  15.811  16.829  1.00  0.00      WT1  O
-ATOM    437  H1  TIP3W1894      10.892  16.347  16.590  1.00  0.00      WT1  H
-ATOM    438  H2  TIP3W1894      12.344  16.466  17.162  1.00  0.00      WT1  H
-ATOM    439  OH2 TIP3W1911      11.642  19.030   4.866  1.00  0.00      WT1  O
-ATOM    440  H1  TIP3W1911      10.752  18.786   5.209  1.00  0.00      WT1  H
-ATOM    441  H2  TIP3W1911      11.534  19.147   3.897  1.00  0.00      WT1  H
-ATOM    442  OH2 TIP3W1912      13.550  21.522   9.565  1.00  0.00      WT1  O
-ATOM    443  H1  TIP3W1912      13.279  21.744   8.655  1.00  0.00      WT1  H
-ATOM    444  H2  TIP3W1912      13.859  22.419   9.914  1.00  0.00      WT1  H
-ATOM    445  OH2 TIP3W1914      12.001  20.877  14.108  1.00  0.00      WT1  O
-ATOM    446  H1  TIP3W1914      12.060  21.566  14.774  1.00  0.00      WT1  H
-ATOM    447  H2  TIP3W1914      11.186  21.104  13.629  1.00  0.00      WT1  H
-ATOM    448  OH2 TIP3W1915      12.814  17.906   7.383  1.00  0.00      WT1  O
-ATOM    449  H1  TIP3W1915      13.379  17.410   6.688  1.00  0.00      WT1  H
-ATOM    450  H2  TIP3W1915      11.963  17.994   6.954  1.00  0.00      WT1  H
-ATOM    451  OH2 TIP3W1952      15.989  19.751   4.862  1.00  0.00      WT1  O
-ATOM    452  H1  TIP3W1952      15.952  20.632   4.460  1.00  0.00      WT1  H
-ATOM    453  H2  TIP3W1952      15.557  19.210   4.188  1.00  0.00      WT1  H
-ATOM    454  OH2 TIP3W2123      10.963   1.737  11.790  1.00  0.00      WT1  O
-ATOM    455  H1  TIP3W2123      10.319   2.240  11.334  1.00  0.00      WT1  H
-ATOM    456  H2  TIP3W2123      11.709   2.167  11.210  1.00  0.00      WT1  H
-ATOM    457  OH2 TIP3W2163       5.526   8.369  14.858  1.00  0.00      WT1  O
-ATOM    458  H1  TIP3W2163       4.950   8.218  14.072  1.00  0.00      WT1  H
-ATOM    459  H2  TIP3W2163       4.945   8.919  15.363  1.00  0.00      WT1  H
-ATOM    460  OH2 TIP3W2165      14.776   4.939  12.443  1.00  0.00      WT1  O
-ATOM    461  H1  TIP3W2165      14.636   5.952  12.252  1.00  0.00      WT1  H
-ATOM    462  H2  TIP3W2165      13.865   4.712  12.604  1.00  0.00      WT1  H
-ATOM    463  OH2 TIP3W2167       7.529   4.508   1.396  1.00  0.00      WT1  O
-ATOM    464  H1  TIP3W2167       8.313   4.582   0.857  1.00  0.00      WT1  H
-ATOM    465  H2  TIP3W2167       6.783   4.511   0.768  1.00  0.00      WT1  H
-ATOM    466  OH2 TIP3W2172      11.435   0.836  22.059  1.00  0.00      WT1  O
-ATOM    467  H1  TIP3W2172      11.858   0.103  21.657  1.00  0.00      WT1  H
-ATOM    468  H2  TIP3W2172      12.219   1.281  22.508  1.00  0.00      WT1  H
-ATOM    469  OH2 TIP3W2227      11.200   4.151   3.471  1.00  0.00      WT1  O
-ATOM    470  H1  TIP3W2227      12.053   4.360   3.928  1.00  0.00      WT1  H
-ATOM    471  H2  TIP3W2227      10.572   4.426   4.138  1.00  0.00      WT1  H
-ATOM    472  OH2 TIP3W2231       4.884   4.081  13.713  1.00  0.00      WT1  O
-ATOM    473  H1  TIP3W2231       4.970   4.746  14.373  1.00  0.00      WT1  H
-ATOM    474  H2  TIP3W2231       3.932   3.975  13.593  1.00  0.00      WT1  H
-ATOM    475  OH2 TIP3W2244      13.867   4.624   3.954  1.00  0.00      WT1  O
-ATOM    476  H1  TIP3W2244      14.067   4.641   4.904  1.00  0.00      WT1  H
-ATOM    477  H2  TIP3W2244      14.122   5.494   3.648  1.00  0.00      WT1  H
-ATOM    478  OH2 TIP3W2270       3.174  11.159   5.954  1.00  0.00      WT1  O
-ATOM    479  H1  TIP3W2270       3.904  11.073   5.352  1.00  0.00      WT1  H
-ATOM    480  H2  TIP3W2270       3.204  12.104   6.129  1.00  0.00      WT1  H
-ATOM    481  OH2 TIP3W2272      12.922   2.911  17.412  1.00  0.00      WT1  O
-ATOM    482  H1  TIP3W2272      12.421   2.431  18.089  1.00  0.00      WT1  H
-ATOM    483  H2  TIP3W2272      12.240   2.996  16.701  1.00  0.00      WT1  H
-ATOM    484  OH2 TIP3W2277      13.644   7.961  20.946  1.00  0.00      WT1  O
-ATOM    485  H1  TIP3W2277      13.183   7.158  20.680  1.00  0.00      WT1  H
-ATOM    486  H2  TIP3W2277      13.018   8.315  21.687  1.00  0.00      WT1  H
-ATOM    487  OH2 TIP3W2280       6.612   3.396  17.042  1.00  0.00      WT1  O
-ATOM    488  H1  TIP3W2280       6.138   2.987  17.830  1.00  0.00      WT1  H
-ATOM    489  H2  TIP3W2280       6.248   2.883  16.306  1.00  0.00      WT1  H
-ATOM    490  OH2 TIP3W2288       3.628  15.453   9.684  1.00  0.00      WT1  O
-ATOM    491  H1  TIP3W2288       3.604  16.368   9.365  1.00  0.00      WT1  H
-ATOM    492  H2  TIP3W2288       3.266  15.478  10.592  1.00  0.00      WT1  H
-ATOM    493  OH2 TIP3W2293       1.641  18.264   8.136  1.00  0.00      WT1  O
-ATOM    494  H1  TIP3W2293       0.755  18.490   8.008  1.00  0.00      WT1  H
-ATOM    495  H2  TIP3W2293       1.981  19.003   8.665  1.00  0.00      WT1  H
-ATOM    496  OH2 TIP3W2295       8.716   0.819  21.571  1.00  0.00      WT1  O
-ATOM    497  H1  TIP3W2295       8.359   0.399  22.460  1.00  0.00      WT1  H
-ATOM    498  H2  TIP3W2295       9.622   1.046  21.690  1.00  0.00      WT1  H
-ATOM    499  OH2 TIP3W2309      14.269  10.001   4.369  1.00  0.00      WT1  O
-ATOM    500  H1  TIP3W2309      14.973  10.528   4.752  1.00  0.00      WT1  H
-ATOM    501  H2  TIP3W2309      13.690   9.859   5.092  1.00  0.00      WT1  H
-ATOM    502  OH2 TIP3W2311      14.691  13.817   9.050  1.00  0.00      WT1  O
-ATOM    503  H1  TIP3W2311      15.162  14.372   8.385  1.00  0.00      WT1  H
-ATOM    504  H2  TIP3W2311      13.821  14.250   9.113  1.00  0.00      WT1  H
-ATOM    505  OH2 TIP3W2316      12.273   5.424  10.404  1.00  0.00      WT1  O
-ATOM    506  H1  TIP3W2316      12.384   4.472  10.210  1.00  0.00      WT1  H
-ATOM    507  H2  TIP3W2316      13.153   5.714  10.501  1.00  0.00      WT1  H
-ATOM    508  OH2 TIP3W2317       3.759  13.253  15.143  1.00  0.00      WT1  O
-ATOM    509  H1  TIP3W2317       3.552  13.546  16.059  1.00  0.00      WT1  H
-ATOM    510  H2  TIP3W2317       2.862  13.321  14.740  1.00  0.00      WT1  H
-ATOM    511  OH2 TIP3W2335       7.319  14.432  15.015  1.00  0.00      WT1  O
-ATOM    512  H1  TIP3W2335       7.633  15.319  14.742  1.00  0.00      WT1  H
-ATOM    513  H2  TIP3W2335       7.702  14.303  15.933  1.00  0.00      WT1  H
-ATOM    514  OH2 TIP3W2357       3.117  11.819  10.070  1.00  0.00      WT1  O
-ATOM    515  H1  TIP3W2357       3.490  12.496   9.523  1.00  0.00      WT1  H
-ATOM    516  H2  TIP3W2357       3.937  11.583  10.539  1.00  0.00      WT1  H
-ATOM    517  OH2 TIP3W2358       0.549  16.393  10.366  1.00  0.00      WT1  O
-ATOM    518  H1  TIP3W2358       1.292  16.322  11.016  1.00  0.00      WT1  H
-ATOM    519  H2  TIP3W2358       0.665  17.283   9.972  1.00  0.00      WT1  H
-ATOM    520  OH2 TIP3W2607      10.050   5.605   5.758  1.00  0.00      WT1  O
-ATOM    521  H1  TIP3W2607      10.155   6.554   5.556  1.00  0.00      WT1  H
-ATOM    522  H2  TIP3W2607      10.797   5.389   6.309  1.00  0.00      WT1  H
-ATOM    523  OH2 TIP3W2608       7.881   3.518   5.700  1.00  0.00      WT1  O
-ATOM    524  H1  TIP3W2608       8.550   4.225   5.812  1.00  0.00      WT1  H
-ATOM    525  H2  TIP3W2608       7.070   3.834   6.169  1.00  0.00      WT1  H
-ATOM    526  OH2 TIP3W2634       8.559   3.515  11.535  1.00  0.00      WT1  O
-ATOM    527  H1  TIP3W2634       8.435   4.298  12.155  1.00  0.00      WT1  H
-ATOM    528  H2  TIP3W2634       7.955   2.899  11.952  1.00  0.00      WT1  H
-ATOM    529  OH2 TIP3W2669      13.039  10.511  11.777  1.00  0.00      WT1  O
-ATOM    530  H1  TIP3W2669      13.825  10.589  11.282  1.00  0.00      WT1  H
-ATOM    531  H2  TIP3W2669      12.883  11.473  11.916  1.00  0.00      WT1  H
-ATOM    532  OH2 TIP3W2691      15.316   3.976  15.033  1.00  0.00      WT1  O
-ATOM    533  H1  TIP3W2691      15.353   4.265  14.065  1.00  0.00      WT1  H
-ATOM    534  H2  TIP3W2691      14.585   4.533  15.460  1.00  0.00      WT1  H
-ATOM    535  OH2 TIP3W2694       8.400   5.552  13.557  1.00  0.00      WT1  O
-ATOM    536  H1  TIP3W2694       9.070   5.240  14.185  1.00  0.00      WT1  H
-ATOM    537  H2  TIP3W2694       7.739   5.945  14.163  1.00  0.00      WT1  H
-ATOM    538  OH2 TIP3W2714       4.281  21.161  19.066  1.00  0.00      WT1  O
-ATOM    539  H1  TIP3W2714       5.157  21.058  19.381  1.00  0.00      WT1  H
-ATOM    540  H2  TIP3W2714       4.169  22.110  18.904  1.00  0.00      WT1  H
-ATOM    541  OH2 TIP3W2732      13.870   7.474  12.187  1.00  0.00      WT1  O
-ATOM    542  H1  TIP3W2732      13.209   8.073  12.633  1.00  0.00      WT1  H
-ATOM    543  H2  TIP3W2732      14.457   8.029  11.659  1.00  0.00      WT1  H
-ATOM    544  OH2 TIP3W2735      13.600  17.247   9.998  1.00  0.00      WT1  O
-ATOM    545  H1  TIP3W2735      13.256  16.385  10.107  1.00  0.00      WT1  H
-ATOM    546  H2  TIP3W2735      13.616  17.337   9.047  1.00  0.00      WT1  H
-ATOM    547  OH2 TIP3W2758      10.099  18.083  21.099  1.00  0.00      WT1  O
-ATOM    548  H1  TIP3W2758      10.453  17.258  20.699  1.00  0.00      WT1  H
-ATOM    549  H2  TIP3W2758       9.398  17.746  21.690  1.00  0.00      WT1  H
-ATOM    550  OH2 TIP3W2778      15.465   7.955  17.814  1.00  0.00      WT1  O
-ATOM    551  H1  TIP3W2778      15.150   7.979  16.932  1.00  0.00      WT1  H
-ATOM    552  H2  TIP3W2778      14.706   7.563  18.306  1.00  0.00      WT1  H
-ATOM    553  OH2 TIP3W3010       9.016   4.086   8.814  1.00  0.00      WT1  O
-ATOM    554  H1  TIP3W3010       9.377   5.001   8.813  1.00  0.00      WT1  H
-ATOM    555  H2  TIP3W3010       8.726   3.741   9.661  1.00  0.00      WT1  H
-ATOM    556  OH2 TIP3W3072       6.439   5.144   7.455  1.00  0.00      WT1  O
-ATOM    557  H1  TIP3W3072       7.310   4.836   7.837  1.00  0.00      WT1  H
-ATOM    558  H2  TIP3W3072       6.121   5.819   8.116  1.00  0.00      WT1  H
-ATOM    559  OH2 TIP3W3096      13.331   4.563  23.416  1.00  0.00      WT1  O
-ATOM    560  H1  TIP3W3096      14.315   4.772  23.360  1.00  0.00      WT1  H
-ATOM    561  H2  TIP3W3096      13.215   3.678  23.134  1.00  0.00      WT1  H
-ATOM    562  OH2 TIP3W3134      11.401  21.480  17.136  1.00  0.00      WT1  O
-ATOM    563  H1  TIP3W3134      11.522  22.112  17.856  1.00  0.00      WT1  H
-ATOM    564  H2  TIP3W3134      11.255  20.672  17.636  1.00  0.00      WT1  H
-ATOM    565  OH2 TIP3W3173      12.076   4.645  13.566  1.00  0.00      WT1  O
-ATOM    566  H1  TIP3W3173      12.000   5.522  13.148  1.00  0.00      WT1  H
-ATOM    567  H2  TIP3W3173      11.827   4.835  14.443  1.00  0.00      WT1  H
-ATOM    568  OH2 TIP3W3177       9.131   1.075  15.841  1.00  0.00      WT1  O
-ATOM    569  H1  TIP3W3177       9.948   1.463  15.412  1.00  0.00      WT1  H
-ATOM    570  H2  TIP3W3177       9.113   0.161  15.464  1.00  0.00      WT1  H
-ATOM    571  OH2 TIP3W3196       7.694   8.338  16.687  1.00  0.00      WT1  O
-ATOM    572  H1  TIP3W3196       7.323   8.081  17.508  1.00  0.00      WT1  H
-ATOM    573  H2  TIP3W3196       6.991   8.476  16.072  1.00  0.00      WT1  H
-ATOM    574  OH2 TIP3W3218      11.912  13.212  19.726  1.00  0.00      WT1  O
-ATOM    575  H1  TIP3W3218      12.854  13.225  19.881  1.00  0.00      WT1  H
-ATOM    576  H2  TIP3W3218      11.504  12.764  20.555  1.00  0.00      WT1  H
-ATOM    577  OH2 TIP3W3223       5.115  19.820  22.632  1.00  0.00      WT1  O
-ATOM    578  H1  TIP3W3223       4.270  19.752  22.092  1.00  0.00      WT1  H
-ATOM    579  H2  TIP3W3223       5.800  19.585  21.996  1.00  0.00      WT1  H
-ATOM    580  OH2 TIP3W3303      14.170  23.047  20.478  1.00  0.00      WT1  O
-ATOM    581  H1  TIP3W3303      15.015  22.883  20.902  1.00  0.00      WT1  H
-ATOM    582  H2  TIP3W3303      13.757  22.177  20.579  1.00  0.00      WT1  H
-ATOM    583  OH2 TIP3W3304      13.163  20.489  20.636  1.00  0.00      WT1  O
-ATOM    584  H1  TIP3W3304      12.450  20.171  20.104  1.00  0.00      WT1  H
-ATOM    585  H2  TIP3W3304      13.220  19.875  21.393  1.00  0.00      WT1  H
-ATOM    586  OH2 TIP3W3447      11.316   2.273   7.956  1.00  0.00      WT1  O
-ATOM    587  H1  TIP3W3447      11.391   1.358   8.151  1.00  0.00      WT1  H
-ATOM    588  H2  TIP3W3447      10.423   2.479   8.181  1.00  0.00      WT1  H
-ATOM    589  OH2 TIP3W3545      10.407   6.649   8.888  1.00  0.00      WT1  O
-ATOM    590  H1  TIP3W3545       9.810   7.215   9.386  1.00  0.00      WT1  H
-ATOM    591  H2  TIP3W3545      11.077   6.417   9.547  1.00  0.00      WT1  H
-ATOM    592  OH2 TIP3W3596       7.574  19.420   4.717  1.00  0.00      WT1  O
-ATOM    593  H1  TIP3W3596       7.704  19.335   3.679  1.00  0.00      WT1  H
-ATOM    594  H2  TIP3W3596       7.970  20.255   4.957  1.00  0.00      WT1  H
-ATOM    595  OH2 TIP3W3650      12.254  19.676   2.229  1.00  0.00      WT1  O
-ATOM    596  H1  TIP3W3650      12.678  20.538   2.358  1.00  0.00      WT1  H
-ATOM    597  H2  TIP3W3650      12.115  19.535   1.250  1.00  0.00      WT1  H
-ATOM    598  OH2 TIP3W3660      14.036   7.730   6.644  1.00  0.00      WT1  O
-ATOM    599  H1  TIP3W3660      14.358   7.138   7.346  1.00  0.00      WT1  H
-ATOM    600  H2  TIP3W3660      13.886   8.589   7.123  1.00  0.00      WT1  H
-ATOM    601  OH2 TIP3W3977       8.900   7.310  11.290  1.00  0.00      WT1  O
-ATOM    602  H1  TIP3W3977       8.739   6.706  12.078  1.00  0.00      WT1  H
-ATOM    603  H2  TIP3W3977       9.555   8.003  11.531  1.00  0.00      WT1  H
-ATOM    604  OH2 TIP3W4012       9.495  14.416   1.979  1.00  0.00      WT1  O
-ATOM    605  H1  TIP3W4012      10.354  14.203   1.548  1.00  0.00      WT1  H
-ATOM    606  H2  TIP3W4012       9.165  13.566   2.099  1.00  0.00      WT1  H
-ATOM    607  OH2 TIP3W4036      13.605   5.353  19.280  1.00  0.00      WT1  O
-ATOM    608  H1  TIP3W4036      13.658   4.527  18.812  1.00  0.00      WT1  H
-ATOM    609  H2  TIP3W4036      12.688   5.367  19.516  1.00  0.00      WT1  H
-ATOM    610  OH2 TIP3W4074       7.334  17.973   7.090  1.00  0.00      WT1  O
-ATOM    611  H1  TIP3W4074       7.571  18.390   6.200  1.00  0.00      WT1  H
-ATOM    612  H2  TIP3W4074       6.533  17.444   6.885  1.00  0.00      WT1  H
-ATOM    613  OH2 TIP3W4077      13.912  11.040  17.383  1.00  0.00      WT1  O
-ATOM    614  H1  TIP3W4077      13.913  10.932  16.423  1.00  0.00      WT1  H
-ATOM    615  H2  TIP3W4077      13.612  11.935  17.518  1.00  0.00      WT1  H
-ATOM    616  OH2 TIP3W4501      14.682  11.334  14.388  1.00  0.00      WT1  O
-ATOM    617  H1  TIP3W4501      15.236  11.941  13.876  1.00  0.00      WT1  H
-ATOM    618  H2  TIP3W4501      14.266  10.683  13.763  1.00  0.00      WT1  H
-ATOM    619  OH2 TIP3W4515      12.414   9.004  13.909  1.00  0.00      WT1  O
-ATOM    620  H1  TIP3W4515      11.523   8.931  14.184  1.00  0.00      WT1  H
-ATOM    621  H2  TIP3W4515      12.375   9.766  13.286  1.00  0.00      WT1  H
-ATOM    622  OH2 TIP3W4809      15.898   3.293   1.648  1.00  0.00      WT1  O
-ATOM    623  H1  TIP3W4809      15.837   3.977   2.359  1.00  0.00      WT1  H
-ATOM    624  H2  TIP3W4809      15.065   2.796   1.789  1.00  0.00      WT1  H
-ATOM    625  OH2 TIP3W6240       3.080   0.949  11.788  1.00  0.00      WT1  O
-ATOM    626  H1  TIP3W6240       3.690   0.500  11.172  1.00  0.00      WT1  H
-ATOM    627  H2  TIP3W6240       2.196   0.556  11.641  1.00  0.00      WT1  H
-ATOM    628  OH2 TIP3W6671       0.897  12.813  20.940  1.00  0.00      WT1  O
-ATOM    629  H1  TIP3W6671       1.234  13.577  21.489  1.00  0.00      WT1  H
-ATOM    630  H2  TIP3W6671       1.110  12.083  21.442  1.00  0.00      WT1  H
-ATOM    631  OH2 TIP3W7222       6.255   9.802   0.364  1.00  0.00      WT1  O
-ATOM    632  H1  TIP3W7222       6.954   9.121   0.671  1.00  0.00      WT1  H
-ATOM    633  H2  TIP3W7222       5.459   9.264   0.196  1.00  0.00      WT1  H
-ATOM    634  OH2 TIP3W7479       6.140   3.669   3.704  1.00  0.00      WT1  O
-ATOM    635  H1  TIP3W7479       6.732   3.837   2.949  1.00  0.00      WT1  H
-ATOM    636  H2  TIP3W7479       6.807   3.408   4.378  1.00  0.00      WT1  H
-ATOM    637  OH2 TIP3W7510       5.150  11.685  11.994  1.00  0.00      WT1  O
-ATOM    638  H1  TIP3W7510       5.312  12.641  12.020  1.00  0.00      WT1  H
-ATOM    639  H2  TIP3W7510       5.614  11.405  12.778  1.00  0.00      WT1  H
-ATOM    640  OH2 TIP3W7563       5.196  19.304  15.315  1.00  0.00      WT1  O
-ATOM    641  H1  TIP3W7563       5.227  20.213  14.942  1.00  0.00      WT1  H
-ATOM    642  H2  TIP3W7563       5.252  18.720  14.569  1.00  0.00      WT1  H
-ATOM    643  OH2 TIP3W7630       2.179  13.464   7.177  1.00  0.00      WT1  O
-ATOM    644  H1  TIP3W7630       2.719  14.061   7.737  1.00  0.00      WT1  H
-ATOM    645  H2  TIP3W7630       1.640  13.021   7.843  1.00  0.00      WT1  H
-ATOM    646  OH2 TIP3W7631       1.926  21.439  17.027  1.00  0.00      WT1  O
-ATOM    647  H1  TIP3W7631       2.672  21.817  16.545  1.00  0.00      WT1  H
-ATOM    648  H2  TIP3W7631       2.398  20.912  17.662  1.00  0.00      WT1  H
-ATOM    649  OH2 TIP3W7707       0.688   2.781   7.114  1.00  0.00      WT1  O
-ATOM    650  H1  TIP3W7707       1.488   3.190   6.703  1.00  0.00      WT1  H
-ATOM    651  H2  TIP3W7707       0.053   3.429   6.930  1.00  0.00      WT1  H
-ATOM    652  OH2 TIP3W7985       0.449   7.366   9.140  1.00  0.00      WT1  O
-ATOM    653  H1  TIP3W7985       0.202   6.479   9.095  1.00  0.00      WT1  H
-ATOM    654  H2  TIP3W7985       0.796   7.563   8.256  1.00  0.00      WT1  H
-ATOM    655  OH2 TIP3W8023       0.913  12.320   0.937  1.00  0.00      WT1  O
-ATOM    656  H1  TIP3W8023       0.623  11.700   0.268  1.00  0.00      WT1  H
-ATOM    657  H2  TIP3W8023       1.290  11.784   1.628  1.00  0.00      WT1  H
-ATOM    658  OH2 TIP3W8029       7.889  16.997  14.360  1.00  0.00      WT1  O
-ATOM    659  H1  TIP3W8029       7.935  17.181  13.358  1.00  0.00      WT1  H
-ATOM    660  H2  TIP3W8029       8.602  17.562  14.734  1.00  0.00      WT1  H
-ATOM    661  OH2 TIP3W8046       3.230  22.882  11.736  1.00  0.00      WT1  O
-ATOM    662  H1  TIP3W8046       3.601  21.950  11.670  1.00  0.00      WT1  H
-ATOM    663  H2  TIP3W8046       2.861  22.992  10.853  1.00  0.00      WT1  H
-ATOM    664  OH2 TIP3W8064       4.620  22.335   7.130  1.00  0.00      WT1  O
-ATOM    665  H1  TIP3W8064       3.754  22.591   7.590  1.00  0.00      WT1  H
-ATOM    666  H2  TIP3W8064       5.178  22.349   7.907  1.00  0.00      WT1  H
-ATOM    667  OH2 TIP3W8068       1.124  22.962  13.514  1.00  0.00      WT1  O
-ATOM    668  H1  TIP3W8068       1.837  22.901  12.860  1.00  0.00      WT1  H
-ATOM    669  H2  TIP3W8068       0.685  23.799  13.310  1.00  0.00      WT1  H
-ATOM    670  OH2 TIP3W8364       8.561  10.924  16.881  1.00  0.00      WT1  O
-ATOM    671  H1  TIP3W8364       7.916  11.188  16.202  1.00  0.00      WT1  H
-ATOM    672  H2  TIP3W8364       8.309  10.008  17.123  1.00  0.00      WT1  H
-ATOM    673  OH2 TIP3W8403       4.751  19.009   2.814  1.00  0.00      WT1  O
-ATOM    674  H1  TIP3W8403       4.754  18.978   3.760  1.00  0.00      WT1  H
-ATOM    675  H2  TIP3W8403       5.300  18.306   2.612  1.00  0.00      WT1  H
-ATOM    676  OH2 TIP3W8411       3.406   0.117  14.493  1.00  0.00      WT1  O
-ATOM    677  H1  TIP3W8411       3.348   0.244  13.546  1.00  0.00      WT1  H
-ATOM    678  H2  TIP3W8411       4.378   0.190  14.724  1.00  0.00      WT1  H
-ATOM    679  OH2 TIP3W8425       2.278   3.922   1.200  1.00  0.00      WT1  O
-ATOM    680  H1  TIP3W8425       2.701   3.392   0.560  1.00  0.00      WT1  H
-ATOM    681  H2  TIP3W8425       1.556   3.406   1.415  1.00  0.00      WT1  H
-ATOM    682  OH2 TIP3W8441       6.246  21.216  13.564  1.00  0.00      WT1  O
-ATOM    683  H1  TIP3W8441       7.127  21.533  13.794  1.00  0.00      WT1  H
-ATOM    684  H2  TIP3W8441       5.802  22.075  13.455  1.00  0.00      WT1  H
-ATOM    685  OH2 TIP3W8466       5.348  15.459   5.988  1.00  0.00      WT1  O
-ATOM    686  H1  TIP3W8466       4.942  16.211   6.465  1.00  0.00      WT1  H
-ATOM    687  H2  TIP3W8466       4.964  14.679   6.422  1.00  0.00      WT1  H
-ATOM    688  OH2 TIP3W8468       1.312  13.577  13.829  1.00  0.00      WT1  O
-ATOM    689  H1  TIP3W8468       1.594  13.350  12.963  1.00  0.00      WT1  H
-ATOM    690  H2  TIP3W8468       0.905  14.443  13.634  1.00  0.00      WT1  H
-ATOM    691  OH2 TIP3W8491      10.395  21.375  22.397  1.00  0.00      WT1  O
-ATOM    692  H1  TIP3W8491      10.900  20.680  22.794  1.00  0.00      WT1  H
-ATOM    693  H2  TIP3W8491      10.682  22.154  22.828  1.00  0.00      WT1  H
-ATOM    694  OH2 TIP3W8528       6.013  16.085   3.326  1.00  0.00      WT1  O
-ATOM    695  H1  TIP3W8528       6.016  16.035   4.292  1.00  0.00      WT1  H
-ATOM    696  H2  TIP3W8528       5.249  15.516   3.046  1.00  0.00      WT1  H
-ATOM    697  OH2 TIP3W8534       2.184  22.110   9.500  1.00  0.00      WT1  O
-ATOM    698  H1  TIP3W8534       1.913  21.297   9.998  1.00  0.00      WT1  H
-ATOM    699  H2  TIP3W8534       1.389  22.233   8.964  1.00  0.00      WT1  H
-ATOM    700  OH2 TIP3W8536       3.207  13.979  17.772  1.00  0.00      WT1  O
-ATOM    701  H1  TIP3W8536       3.947  14.082  18.373  1.00  0.00      WT1  H
-ATOM    702  H2  TIP3W8536       2.585  14.685  17.921  1.00  0.00      WT1  H
-ATOM    703  OH2 TIP3W8548      13.639  16.098   5.269  1.00  0.00      WT1  O
-ATOM    704  H1  TIP3W8548      14.099  15.394   4.872  1.00  0.00      WT1  H
-ATOM    705  H2  TIP3W8548      12.755  15.724   5.343  1.00  0.00      WT1  H
-ATOM    706  OH2 TIP3W8556       1.981  16.635  18.663  1.00  0.00      WT1  O
-ATOM    707  H1  TIP3W8556       1.921  17.181  19.529  1.00  0.00      WT1  H
-ATOM    708  H2  TIP3W8556       2.656  17.117  18.156  1.00  0.00      WT1  H
-ATOM    709  OH2 TIP3W8760      13.457  20.491   6.545  1.00  0.00      WT1  O
-ATOM    710  H1  TIP3W8760      13.544  19.713   6.959  1.00  0.00      WT1  H
-ATOM    711  H2  TIP3W8760      13.199  20.170   5.601  1.00  0.00      WT1  H
-ATOM    712  OH2 TIP3W8780       3.438   8.099   0.316  1.00  0.00      WT1  O
-ATOM    713  H1  TIP3W8780       2.547   7.847   0.577  1.00  0.00      WT1  H
-ATOM    714  H2  TIP3W8780       3.889   7.775   1.093  1.00  0.00      WT1  H
-ATOM    715  OH2 TIP3W8801       9.016  15.690   9.485  1.00  0.00      WT1  O
-ATOM    716  H1  TIP3W8801       9.158  14.769   9.701  1.00  0.00      WT1  H
-ATOM    717  H2  TIP3W8801       8.537  15.554   8.652  1.00  0.00      WT1  H
-ATOM    718  OH2 TIP3W8822       1.562   6.536  12.239  1.00  0.00      WT1  O
-ATOM    719  H1  TIP3W8822       0.960   7.250  12.049  1.00  0.00      WT1  H
-ATOM    720  H2  TIP3W8822       1.197   5.827  11.553  1.00  0.00      WT1  H
-ATOM    721  OH2 TIP3W8829       1.314   9.385   7.173  1.00  0.00      WT1  O
-ATOM    722  H1  TIP3W8829       1.333   8.706   6.444  1.00  0.00      WT1  H
-ATOM    723  H2  TIP3W8829       2.056   9.953   6.980  1.00  0.00      WT1  H
-ATOM    724  OH2 TIP3W8843       7.572   0.420   3.478  1.00  0.00      WT1  O
-ATOM    725  H1  TIP3W8843       7.636   0.339   2.503  1.00  0.00      WT1  H
-ATOM    726  H2  TIP3W8843       6.628   0.234   3.530  1.00  0.00      WT1  H
-ATOM    727  OH2 TIP3W8845       1.133   7.080   5.078  1.00  0.00      WT1  O
-ATOM    728  H1  TIP3W8845       1.201   7.102   4.137  1.00  0.00      WT1  H
-ATOM    729  H2  TIP3W8845       0.358   6.549   5.302  1.00  0.00      WT1  H
-ATOM    730  OH2 TIP3W8865      11.515  22.342   4.827  1.00  0.00      WT1  O
-ATOM    731  H1  TIP3W8865      10.875  21.911   4.185  1.00  0.00      WT1  H
-ATOM    732  H2  TIP3W8865      11.205  21.919   5.694  1.00  0.00      WT1  H
-ATOM    733  OH2 TIP3W8869       5.279   5.755  11.457  1.00  0.00      WT1  O
-ATOM    734  H1  TIP3W8869       4.504   5.333  10.967  1.00  0.00      WT1  H
-ATOM    735  H2  TIP3W8869       5.564   4.986  12.019  1.00  0.00      WT1  H
-ATOM    736  OH2 TIP3W8887       8.890  21.041  16.070  1.00  0.00      WT1  O
-ATOM    737  H1  TIP3W8887       8.698  21.572  15.300  1.00  0.00      WT1  H
-ATOM    738  H2  TIP3W8887       9.800  21.340  16.244  1.00  0.00      WT1  H
-ATOM    739  OH2 TIP3W8895       6.000  11.283  22.324  1.00  0.00      WT1  O
-ATOM    740  H1  TIP3W8895       5.866  12.057  22.939  1.00  0.00      WT1  H
-ATOM    741  H2  TIP3W8895       5.863  11.634  21.452  1.00  0.00      WT1  H
-ATOM    742  OH2 TIP3W8905       7.834  14.408   7.527  1.00  0.00      WT1  O
-ATOM    743  H1  TIP3W8905       7.105  14.717   6.993  1.00  0.00      WT1  H
-ATOM    744  H2  TIP3W8905       8.194  13.714   6.926  1.00  0.00      WT1  H
-ATOM    745  OH2 TIP3W8931       5.667  11.812  19.542  1.00  0.00      WT1  O
-ATOM    746  H1  TIP3W8931       5.647  12.743  19.497  1.00  0.00      WT1  H
-ATOM    747  H2  TIP3W8931       5.889  11.629  18.618  1.00  0.00      WT1  H
-ATOM    748  OH2 TIP3W8932      12.997  18.576  15.207  1.00  0.00      WT1  O
-ATOM    749  H1  TIP3W8932      12.617  19.193  14.493  1.00  0.00      WT1  H
-ATOM    750  H2  TIP3W8932      13.582  19.163  15.737  1.00  0.00      WT1  H
-ATOM    751  OH2 TIP3W8935       0.675  11.574  10.952  1.00  0.00      WT1  O
-ATOM    752  H1  TIP3W8935       1.597  11.546  10.574  1.00  0.00      WT1  H
-ATOM    753  H2  TIP3W8935       0.265  12.150  10.339  1.00  0.00      WT1  H
-ATOM    754  OH2 TIP3W8949       8.782  17.187   2.362  1.00  0.00      WT1  O
-ATOM    755  H1  TIP3W8949       8.004  16.786   2.797  1.00  0.00      WT1  H
-ATOM    756  H2  TIP3W8949       9.140  16.422   1.970  1.00  0.00      WT1  H
-ATOM    757  OH2 TIP3W8956       2.113   6.516  21.893  1.00  0.00      WT1  O
-ATOM    758  H1  TIP3W8956       2.170   5.576  22.160  1.00  0.00      WT1  H
-ATOM    759  H2  TIP3W8956       2.446   6.949  22.707  1.00  0.00      WT1  H
-ATOM    760  OH2 TIP3W8977       2.583  16.123  12.046  1.00  0.00      WT1  O
-ATOM    761  H1  TIP3W8977       3.491  16.508  12.059  1.00  0.00      WT1  H
-ATOM    762  H2  TIP3W8977       2.312  16.312  12.887  1.00  0.00      WT1  H
-ATOM    763  OH2 TIP3W8988       2.246  20.883   4.995  1.00  0.00      WT1  O
-ATOM    764  H1  TIP3W8988       1.611  20.097   4.885  1.00  0.00      WT1  H
-ATOM    765  H2  TIP3W8988       3.079  20.473   5.195  1.00  0.00      WT1  H
-ATOM    766  OH2 TIP3W9082       8.156  17.564  11.520  1.00  0.00      WT1  O
-ATOM    767  H1  TIP3W9082       8.355  18.345  10.921  1.00  0.00      WT1  H
-ATOM    768  H2  TIP3W9082       8.334  16.820  10.874  1.00  0.00      WT1  H
-ATOM    769  OH2 TIP3W9096       2.915  14.197   3.393  1.00  0.00      WT1  O
-ATOM    770  H1  TIP3W9096       2.155  14.414   3.916  1.00  0.00      WT1  H
-ATOM    771  H2  TIP3W9096       2.719  13.333   3.011  1.00  0.00      WT1  H
-ATOM    772  OH2 TIP3W9226       8.578   0.832   6.351  1.00  0.00      WT1  O
-ATOM    773  H1  TIP3W9226       7.928   0.530   5.693  1.00  0.00      WT1  H
-ATOM    774  H2  TIP3W9226       8.563   1.801   6.335  1.00  0.00      WT1  H
-ATOM    775  OH2 TIP3W9241       7.287  10.172  13.815  1.00  0.00      WT1  O
-ATOM    776  H1  TIP3W9241       6.631   9.473  14.077  1.00  0.00      WT1  H
-ATOM    777  H2  TIP3W9241       8.119   9.669  13.852  1.00  0.00      WT1  H
-ATOM    778  OH2 TIP3W9250       3.347  10.487  19.814  1.00  0.00      WT1  O
-ATOM    779  H1  TIP3W9250       2.792  10.955  19.188  1.00  0.00      WT1  H
-ATOM    780  H2  TIP3W9250       4.264  10.639  19.456  1.00  0.00      WT1  H
-END
diff --git a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/spce.lt b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/spce.lt
deleted file mode 100644
index 019911c19b..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/spce.lt
+++ /dev/null
@@ -1,52 +0,0 @@
-# file "spce.lt" 
-#
-#    H1     H2
-#      \   /
-#        O
-
-SPCE {
-
-  write_once("In Init") {
-    # -- Default styles (for solo "SPCE" water) --
-    units        real
-    atom_style   full
-    # (Hybrid force fields were not necessary but are used for portability.)
-    pair_style   hybrid lj/charmm/coul/long 9.0 10.0 10.0
-    bond_style   hybrid harmonic
-    angle_style  hybrid harmonic
-    kspace_style pppm 0.0001
-    pair_modify  mix arithmetic
-  }
-
-  write("Data Atoms") {
-    $atom:O  $mol:. @atom:O -0.8476  0.0000000 0.00000 0.000000
-    $atom:H1 $mol:. @atom:H  0.4238  0.8164904 0.00000  0.5773590
-    $atom:H2 $mol:. @atom:H  0.4238  -0.8164904 0.00000 0.5773590
-  }
-
-  write_once("Data Masses") {
-    @atom:O 15.9994
-    @atom:H 1.008
-  }
-
-  write("Data Bonds") {
-    $bond:OH1 @bond:OH $atom:O $atom:H1
-    $bond:OH2 @bond:OH $atom:O $atom:H2
-  }
-
-  write("Data Angles") {
-    $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
-  }
-
-  write_once("In Settings") {
-    bond_coeff   @bond:OH     harmonic                 1000.0  1.0 
-    angle_coeff  @angle:HOH   harmonic                 1000.0  109.47
-    pair_coeff   @atom:O @atom:O  lj/charmm/coul/long  0.1553  3.166 
-    pair_coeff   @atom:H @atom:H  lj/charmm/coul/long  0.0     2.058
-    group spce type  @atom:O  @atom:H
-    fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH
-    # (Remember to "unfix" fShakeSPCE during minimization.)
-  }
-
-} # end of definition of "SPCE" water molecule type
-
diff --git a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/system.lt
deleted file mode 100644
index 274d8aeb11..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/system.lt
+++ /dev/null
@@ -1,16 +0,0 @@
-import "spce.lt"
-
-wat = new SPCE [260]
-
-
-
-
-
-
-
-# Open up the PDB file to count the number of water molecules inside.  (Or just
-# divide the number of atoms by 3). Put that in between the brackets ("[260]")
-#
-# The command above does not set the positions of the atoms.
-# So they will have to be loaded later from a PDB or an XYZ file.
-# (For example, using "moltemplate.sh -pdb solvate.pdb system.lt")
diff --git a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.npt b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.npt
deleted file mode 100644
index 4d8af42b5d..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.npt
+++ /dev/null
@@ -1,48 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, or run it using ./README_sh.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       system.data
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-
-# Note: The minimization step is not necessary in this example.  However
-#       in general, it's always a good idea to minimize the system beforehand.
-# fShakeSPCE was defined in system.in.settings. It is incompatible with "minimize".
-unfix         fShakeSPCE
-minimize 1.0e-3 1.0e-5 100000 400000
-# Now read "system.in.settings" in order to redefine fShakeSPCE again:
-include       system.in.settings
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 200 traj_npt.lammpstrj id mol type x y z ix iy iz
-fix             fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
-thermo          100
-
-run             10000
-
-# Now that the system's temperature has become more equilibrated,
-# we can increase the timestep:
-
-timestep        2.0
-run		50000
-
-write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.nvt
deleted file mode 100644
index 22fb1f271e..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.nvt
+++ /dev/null
@@ -1,58 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, or run it using ./README_sh.)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       system_after_npt.data
-
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-# Note: If you are reading the restart file instead of the data file, 
-#       then you should not need to minimize the system beforehand..
-# fShakeSPCE was defined in system.in.settings.
-# (It is incompatible with "minimize".)
-unfix         fShakeSPCE
-minimize 1.0e-5 1.0e-7 100000 400000
-# Now read "system.in.settings" in order to redefine fShakeSPCE again:
-include       system.in.settings
-
-# -- simulation protocol --
-
-
-
-timestep        1.0
-dump            1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-thermo          500
-
-run		10000
-
-# Now that the system's temperature has become more equilibrated,
-# we can increase the timestep:
-
-timestep        2.0
-run		50000
-
-write_data  system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/README_run.sh b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/README_run.sh
deleted file mode 100755
index cf51fa8705..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/README_run.sh
+++ /dev/null
@@ -1,33 +0,0 @@
-# --- Running LAMMPS ---
-#  -- Prerequisites: --
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_linux" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_linux -i run.in.npt  # minimization and simulation at constant pressure
-
-# or
-
-lmp_linux -i run.in.nvt  # minimization and simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation are ignored when beginning the simulation at constant volume.
-#       This can be fixed.  Read "run.in.nvt" for equilibration instructions.)
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_linux -i run.in.npt
-# or
-#mpirun -np 4 lmp_linux -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/README_setup.sh
deleted file mode 100755
index 3a08212692..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/README_setup.sh
+++ /dev/null
@@ -1,23 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh -atomstyle full system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/images/Cl.jpg b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/images/Cl.jpg
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diff --git a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/images/for_visualization/psf_file_created_by_topotools/system.psf
deleted file mode 100644
index d255bf3683..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/images/for_visualization/psf_file_created_by_topotools/system.psf
+++ /dev/null
@@ -1,4257 +0,0 @@
-PSF
-
-       1 !NTITLE
- REMARKS VMD generated structure x-plor psf file
-
-    3016 !NATOM
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-    2893      965       3    3     -0.847600       15.9994           0
-    2894      965       4    4      0.423800        1.0080           0
-    2895      965       4    4      0.423800        1.0080           0
-    2896      966       3    3     -0.847600       15.9994           0
-    2897      966       4    4      0.423800        1.0080           0
-    2898      966       4    4      0.423800        1.0080           0
-    2899      967       3    3     -0.847600       15.9994           0
-    2900      967       4    4      0.423800        1.0080           0
-    2901      967       4    4      0.423800        1.0080           0
-    2902      968       3    3     -0.847600       15.9994           0
-    2903      968       4    4      0.423800        1.0080           0
-    2904      968       4    4      0.423800        1.0080           0
-    2905      969       3    3     -0.847600       15.9994           0
-    2906      969       4    4      0.423800        1.0080           0
-    2907      969       4    4      0.423800        1.0080           0
-    2908      970       3    3     -0.847600       15.9994           0
-    2909      970       4    4      0.423800        1.0080           0
-    2910      970       4    4      0.423800        1.0080           0
-    2911      971       3    3     -0.847600       15.9994           0
-    2912      971       4    4      0.423800        1.0080           0
-    2913      971       4    4      0.423800        1.0080           0
-    2914      972       3    3     -0.847600       15.9994           0
-    2915      972       4    4      0.423800        1.0080           0
-    2916      972       4    4      0.423800        1.0080           0
-    2917      973       3    3     -0.847600       15.9994           0
-    2918      973       4    4      0.423800        1.0080           0
-    2919      973       4    4      0.423800        1.0080           0
-    2920      974       3    3     -0.847600       15.9994           0
-    2921      974       4    4      0.423800        1.0080           0
-    2922      974       4    4      0.423800        1.0080           0
-    2923      975       3    3     -0.847600       15.9994           0
-    2924      975       4    4      0.423800        1.0080           0
-    2925      975       4    4      0.423800        1.0080           0
-    2926      976       3    3     -0.847600       15.9994           0
-    2927      976       4    4      0.423800        1.0080           0
-    2928      976       4    4      0.423800        1.0080           0
-    2929      977       3    3     -0.847600       15.9994           0
-    2930      977       4    4      0.423800        1.0080           0
-    2931      977       4    4      0.423800        1.0080           0
-    2932      978       3    3     -0.847600       15.9994           0
-    2933      978       4    4      0.423800        1.0080           0
-    2934      978       4    4      0.423800        1.0080           0
-    2935      979       3    3     -0.847600       15.9994           0
-    2936      979       4    4      0.423800        1.0080           0
-    2937      979       4    4      0.423800        1.0080           0
-    2938      980       3    3     -0.847600       15.9994           0
-    2939      980       4    4      0.423800        1.0080           0
-    2940      980       4    4      0.423800        1.0080           0
-    2941      981       3    3     -0.847600       15.9994           0
-    2942      981       4    4      0.423800        1.0080           0
-    2943      981       4    4      0.423800        1.0080           0
-    2944      982       3    3     -0.847600       15.9994           0
-    2945      982       4    4      0.423800        1.0080           0
-    2946      982       4    4      0.423800        1.0080           0
-    2947      983       3    3     -0.847600       15.9994           0
-    2948      983       4    4      0.423800        1.0080           0
-    2949      983       4    4      0.423800        1.0080           0
-    2950      984       3    3     -0.847600       15.9994           0
-    2951      984       4    4      0.423800        1.0080           0
-    2952      984       4    4      0.423800        1.0080           0
-    2953      985       3    3     -0.847600       15.9994           0
-    2954      985       4    4      0.423800        1.0080           0
-    2955      985       4    4      0.423800        1.0080           0
-    2956      986       3    3     -0.847600       15.9994           0
-    2957      986       4    4      0.423800        1.0080           0
-    2958      986       4    4      0.423800        1.0080           0
-    2959      987       3    3     -0.847600       15.9994           0
-    2960      987       4    4      0.423800        1.0080           0
-    2961      987       4    4      0.423800        1.0080           0
-    2962      988       3    3     -0.847600       15.9994           0
-    2963      988       4    4      0.423800        1.0080           0
-    2964      988       4    4      0.423800        1.0080           0
-    2965      989       3    3     -0.847600       15.9994           0
-    2966      989       4    4      0.423800        1.0080           0
-    2967      989       4    4      0.423800        1.0080           0
-    2968      990       3    3     -0.847600       15.9994           0
-    2969      990       4    4      0.423800        1.0080           0
-    2970      990       4    4      0.423800        1.0080           0
-    2971      991       3    3     -0.847600       15.9994           0
-    2972      991       4    4      0.423800        1.0080           0
-    2973      991       4    4      0.423800        1.0080           0
-    2974      992       3    3     -0.847600       15.9994           0
-    2975      992       4    4      0.423800        1.0080           0
-    2976      992       4    4      0.423800        1.0080           0
-    2977      993       3    3     -0.847600       15.9994           0
-    2978      993       4    4      0.423800        1.0080           0
-    2979      993       4    4      0.423800        1.0080           0
-    2980      994       3    3     -0.847600       15.9994           0
-    2981      994       4    4      0.423800        1.0080           0
-    2982      994       4    4      0.423800        1.0080           0
-    2983      995       3    3     -0.847600       15.9994           0
-    2984      995       4    4      0.423800        1.0080           0
-    2985      995       4    4      0.423800        1.0080           0
-    2986      996       3    3     -0.847600       15.9994           0
-    2987      996       4    4      0.423800        1.0080           0
-    2988      996       4    4      0.423800        1.0080           0
-    2989      997       3    3     -0.847600       15.9994           0
-    2990      997       4    4      0.423800        1.0080           0
-    2991      997       4    4      0.423800        1.0080           0
-    2992      998       3    3     -0.847600       15.9994           0
-    2993      998       4    4      0.423800        1.0080           0
-    2994      998       4    4      0.423800        1.0080           0
-    2995      999       3    3     -0.847600       15.9994           0
-    2996      999       4    4      0.423800        1.0080           0
-    2997      999       4    4      0.423800        1.0080           0
-    2998      1000      3    3     -0.847600       15.9994           0
-    2999      1000      4    4      0.423800        1.0080           0
-    3000      1000      4    4      0.423800        1.0080           0
-    3001      1001      1    1      1.000000       22.9898           0
-    3002      1002      1    1      1.000000       22.9898           0
-    3003      1003      1    1      1.000000       22.9898           0
-    3004      1004      1    1      1.000000       22.9898           0
-    3005      1005      1    1      1.000000       22.9898           0
-    3006      1006      1    1      1.000000       22.9898           0
-    3007      1007      1    1      1.000000       22.9898           0
-    3008      1008      1    1      1.000000       22.9898           0
-    3009      1009      2    2     -1.000000       35.4530           0
-    3010      1010      2    2     -1.000000       35.4530           0
-    3011      1011      2    2     -1.000000       35.4530           0
-    3012      1012      2    2     -1.000000       35.4530           0
-    3013      1013      2    2     -1.000000       35.4530           0
-    3014      1014      2    2     -1.000000       35.4530           0
-    3015      1015      2    2     -1.000000       35.4530           0
-    3016      1016      2    2     -1.000000       35.4530           0
-
-    2000 !NBOND: bonds
-       1       2       1       3       4       5       4       6
-       7       8       7       9      10      11      10      12
-      13      14      13      15      16      17      16      18
-      19      20      19      21      22      23      22      24
-      25      26      25      27      28      29      28      30
-      31      32      31      33      34      35      34      36
-      37      38      37      39      40      41      40      42
-      43      44      43      45      46      47      46      48
-      49      50      49      51      52      53      52      54
-      55      56      55      57      58      59      58      60
-      61      62      61      63      64      65      64      66
-      67      68      67      69      70      71      70      72
-      73      74      73      75      76      77      76      78
-      79      80      79      81      82      83      82      84
-      85      86      85      87      88      89      88      90
-      91      92      91      93      94      95      94      96
-      97      98      97      99     100     101     100     102
-     103     104     103     105     106     107     106     108
-     109     110     109     111     112     113     112     114
-     115     116     115     117     118     119     118     120
-     121     122     121     123     124     125     124     126
-     127     128     127     129     130     131     130     132
-     133     134     133     135     136     137     136     138
-     139     140     139     141     142     143     142     144
-     145     146     145     147     148     149     148     150
-     151     152     151     153     154     155     154     156
-     157     158     157     159     160     161     160     162
-     163     164     163     165     166     167     166     168
-     169     170     169     171     172     173     172     174
-     175     176     175     177     178     179     178     180
-     181     182     181     183     184     185     184     186
-     187     188     187     189     190     191     190     192
-     193     194     193     195     196     197     196     198
-     199     200     199     201     202     203     202     204
-     205     206     205     207     208     209     208     210
-     211     212     211     213     214     215     214     216
-     217     218     217     219     220     221     220     222
-     223     224     223     225     226     227     226     228
-     229     230     229     231     232     233     232     234
-     235     236     235     237     238     239     238     240
-     241     242     241     243     244     245     244     246
-     247     248     247     249     250     251     250     252
-     253     254     253     255     256     257     256     258
-     259     260     259     261     262     263     262     264
-     265     266     265     267     268     269     268     270
-     271     272     271     273     274     275     274     276
-     277     278     277     279     280     281     280     282
-     283     284     283     285     286     287     286     288
-     289     290     289     291     292     293     292     294
-     295     296     295     297     298     299     298     300
-     301     302     301     303     304     305     304     306
-     307     308     307     309     310     311     310     312
-     313     314     313     315     316     317     316     318
-     319     320     319     321     322     323     322     324
-     325     326     325     327     328     329     328     330
-     331     332     331     333     334     335     334     336
-     337     338     337     339     340     341     340     342
-     343     344     343     345     346     347     346     348
-     349     350     349     351     352     353     352     354
-     355     356     355     357     358     359     358     360
-     361     362     361     363     364     365     364     366
-     367     368     367     369     370     371     370     372
-     373     374     373     375     376     377     376     378
-     379     380     379     381     382     383     382     384
-     385     386     385     387     388     389     388     390
-     391     392     391     393     394     395     394     396
-     397     398     397     399     400     401     400     402
-     403     404     403     405     406     407     406     408
-     409     410     409     411     412     413     412     414
-     415     416     415     417     418     419     418     420
-     421     422     421     423     424     425     424     426
-     427     428     427     429     430     431     430     432
-     433     434     433     435     436     437     436     438
-     439     440     439     441     442     443     442     444
-     445     446     445     447     448     449     448     450
-     451     452     451     453     454     455     454     456
-     457     458     457     459     460     461     460     462
-     463     464     463     465     466     467     466     468
-     469     470     469     471     472     473     472     474
-     475     476     475     477     478     479     478     480
-     481     482     481     483     484     485     484     486
-     487     488     487     489     490     491     490     492
-     493     494     493     495     496     497     496     498
-     499     500     499     501     502     503     502     504
-     505     506     505     507     508     509     508     510
-     511     512     511     513     514     515     514     516
-     517     518     517     519     520     521     520     522
-     523     524     523     525     526     527     526     528
-     529     530     529     531     532     533     532     534
-     535     536     535     537     538     539     538     540
-     541     542     541     543     544     545     544     546
-     547     548     547     549     550     551     550     552
-     553     554     553     555     556     557     556     558
-     559     560     559     561     562     563     562     564
-     565     566     565     567     568     569     568     570
-     571     572     571     573     574     575     574     576
-     577     578     577     579     580     581     580     582
-     583     584     583     585     586     587     586     588
-     589     590     589     591     592     593     592     594
-     595     596     595     597     598     599     598     600
-     601     602     601     603     604     605     604     606
-     607     608     607     609     610     611     610     612
-     613     614     613     615     616     617     616     618
-     619     620     619     621     622     623     622     624
-     625     626     625     627     628     629     628     630
-     631     632     631     633     634     635     634     636
-     637     638     637     639     640     641     640     642
-     643     644     643     645     646     647     646     648
-     649     650     649     651     652     653     652     654
-     655     656     655     657     658     659     658     660
-     661     662     661     663     664     665     664     666
-     667     668     667     669     670     671     670     672
-     673     674     673     675     676     677     676     678
-     679     680     679     681     682     683     682     684
-     685     686     685     687     688     689     688     690
-     691     692     691     693     694     695     694     696
-     697     698     697     699     700     701     700     702
-     703     704     703     705     706     707     706     708
-     709     710     709     711     712     713     712     714
-     715     716     715     717     718     719     718     720
-     721     722     721     723     724     725     724     726
-     727     728     727     729     730     731     730     732
-     733     734     733     735     736     737     736     738
-     739     740     739     741     742     743     742     744
-     745     746     745     747     748     749     748     750
-     751     752     751     753     754     755     754     756
-     757     758     757     759     760     761     760     762
-     763     764     763     765     766     767     766     768
-     769     770     769     771     772     773     772     774
-     775     776     775     777     778     779     778     780
-     781     782     781     783     784     785     784     786
-     787     788     787     789     790     791     790     792
-     793     794     793     795     796     797     796     798
-     799     800     799     801     802     803     802     804
-     805     806     805     807     808     809     808     810
-     811     812     811     813     814     815     814     816
-     817     818     817     819     820     821     820     822
-     823     824     823     825     826     827     826     828
-     829     830     829     831     832     833     832     834
-     835     836     835     837     838     839     838     840
-     841     842     841     843     844     845     844     846
-     847     848     847     849     850     851     850     852
-     853     854     853     855     856     857     856     858
-     859     860     859     861     862     863     862     864
-     865     866     865     867     868     869     868     870
-     871     872     871     873     874     875     874     876
-     877     878     877     879     880     881     880     882
-     883     884     883     885     886     887     886     888
-     889     890     889     891     892     893     892     894
-     895     896     895     897     898     899     898     900
-     901     902     901     903     904     905     904     906
-     907     908     907     909     910     911     910     912
-     913     914     913     915     916     917     916     918
-     919     920     919     921     922     923     922     924
-     925     926     925     927     928     929     928     930
-     931     932     931     933     934     935     934     936
-     937     938     937     939     940     941     940     942
-     943     944     943     945     946     947     946     948
-     949     950     949     951     952     953     952     954
-     955     956     955     957     958     959     958     960
-     961     962     961     963     964     965     964     966
-     967     968     967     969     970     971     970     972
-     973     974     973     975     976     977     976     978
-     979     980     979     981     982     983     982     984
-     985     986     985     987     988     989     988     990
-     991     992     991     993     994     995     994     996
-     997     998     997     999    1000    1001    1000    1002
-    1003    1004    1003    1005    1006    1007    1006    1008
-    1009    1010    1009    1011    1012    1013    1012    1014
-    1015    1016    1015    1017    1018    1019    1018    1020
-    1021    1022    1021    1023    1024    1025    1024    1026
-    1027    1028    1027    1029    1030    1031    1030    1032
-    1033    1034    1033    1035    1036    1037    1036    1038
-    1039    1040    1039    1041    1042    1043    1042    1044
-    1045    1046    1045    1047    1048    1049    1048    1050
-    1051    1052    1051    1053    1054    1055    1054    1056
-    1057    1058    1057    1059    1060    1061    1060    1062
-    1063    1064    1063    1065    1066    1067    1066    1068
-    1069    1070    1069    1071    1072    1073    1072    1074
-    1075    1076    1075    1077    1078    1079    1078    1080
-    1081    1082    1081    1083    1084    1085    1084    1086
-    1087    1088    1087    1089    1090    1091    1090    1092
-    1093    1094    1093    1095    1096    1097    1096    1098
-    1099    1100    1099    1101    1102    1103    1102    1104
-    1105    1106    1105    1107    1108    1109    1108    1110
-    1111    1112    1111    1113    1114    1115    1114    1116
-    1117    1118    1117    1119    1120    1121    1120    1122
-    1123    1124    1123    1125    1126    1127    1126    1128
-    1129    1130    1129    1131    1132    1133    1132    1134
-    1135    1136    1135    1137    1138    1139    1138    1140
-    1141    1142    1141    1143    1144    1145    1144    1146
-    1147    1148    1147    1149    1150    1151    1150    1152
-    1153    1154    1153    1155    1156    1157    1156    1158
-    1159    1160    1159    1161    1162    1163    1162    1164
-    1165    1166    1165    1167    1168    1169    1168    1170
-    1171    1172    1171    1173    1174    1175    1174    1176
-    1177    1178    1177    1179    1180    1181    1180    1182
-    1183    1184    1183    1185    1186    1187    1186    1188
-    1189    1190    1189    1191    1192    1193    1192    1194
-    1195    1196    1195    1197    1198    1199    1198    1200
-    1201    1202    1201    1203    1204    1205    1204    1206
-    1207    1208    1207    1209    1210    1211    1210    1212
-    1213    1214    1213    1215    1216    1217    1216    1218
-    1219    1220    1219    1221    1222    1223    1222    1224
-    1225    1226    1225    1227    1228    1229    1228    1230
-    1231    1232    1231    1233    1234    1235    1234    1236
-    1237    1238    1237    1239    1240    1241    1240    1242
-    1243    1244    1243    1245    1246    1247    1246    1248
-    1249    1250    1249    1251    1252    1253    1252    1254
-    1255    1256    1255    1257    1258    1259    1258    1260
-    1261    1262    1261    1263    1264    1265    1264    1266
-    1267    1268    1267    1269    1270    1271    1270    1272
-    1273    1274    1273    1275    1276    1277    1276    1278
-    1279    1280    1279    1281    1282    1283    1282    1284
-    1285    1286    1285    1287    1288    1289    1288    1290
-    1291    1292    1291    1293    1294    1295    1294    1296
-    1297    1298    1297    1299    1300    1301    1300    1302
-    1303    1304    1303    1305    1306    1307    1306    1308
-    1309    1310    1309    1311    1312    1313    1312    1314
-    1315    1316    1315    1317    1318    1319    1318    1320
-    1321    1322    1321    1323    1324    1325    1324    1326
-    1327    1328    1327    1329    1330    1331    1330    1332
-    1333    1334    1333    1335    1336    1337    1336    1338
-    1339    1340    1339    1341    1342    1343    1342    1344
-    1345    1346    1345    1347    1348    1349    1348    1350
-    1351    1352    1351    1353    1354    1355    1354    1356
-    1357    1358    1357    1359    1360    1361    1360    1362
-    1363    1364    1363    1365    1366    1367    1366    1368
-    1369    1370    1369    1371    1372    1373    1372    1374
-    1375    1376    1375    1377    1378    1379    1378    1380
-    1381    1382    1381    1383    1384    1385    1384    1386
-    1387    1388    1387    1389    1390    1391    1390    1392
-    1393    1394    1393    1395    1396    1397    1396    1398
-    1399    1400    1399    1401    1402    1403    1402    1404
-    1405    1406    1405    1407    1408    1409    1408    1410
-    1411    1412    1411    1413    1414    1415    1414    1416
-    1417    1418    1417    1419    1420    1421    1420    1422
-    1423    1424    1423    1425    1426    1427    1426    1428
-    1429    1430    1429    1431    1432    1433    1432    1434
-    1435    1436    1435    1437    1438    1439    1438    1440
-    1441    1442    1441    1443    1444    1445    1444    1446
-    1447    1448    1447    1449    1450    1451    1450    1452
-    1453    1454    1453    1455    1456    1457    1456    1458
-    1459    1460    1459    1461    1462    1463    1462    1464
-    1465    1466    1465    1467    1468    1469    1468    1470
-    1471    1472    1471    1473    1474    1475    1474    1476
-    1477    1478    1477    1479    1480    1481    1480    1482
-    1483    1484    1483    1485    1486    1487    1486    1488
-    1489    1490    1489    1491    1492    1493    1492    1494
-    1495    1496    1495    1497    1498    1499    1498    1500
-    1501    1502    1501    1503    1504    1505    1504    1506
-    1507    1508    1507    1509    1510    1511    1510    1512
-    1513    1514    1513    1515    1516    1517    1516    1518
-    1519    1520    1519    1521    1522    1523    1522    1524
-    1525    1526    1525    1527    1528    1529    1528    1530
-    1531    1532    1531    1533    1534    1535    1534    1536
-    1537    1538    1537    1539    1540    1541    1540    1542
-    1543    1544    1543    1545    1546    1547    1546    1548
-    1549    1550    1549    1551    1552    1553    1552    1554
-    1555    1556    1555    1557    1558    1559    1558    1560
-    1561    1562    1561    1563    1564    1565    1564    1566
-    1567    1568    1567    1569    1570    1571    1570    1572
-    1573    1574    1573    1575    1576    1577    1576    1578
-    1579    1580    1579    1581    1582    1583    1582    1584
-    1585    1586    1585    1587    1588    1589    1588    1590
-    1591    1592    1591    1593    1594    1595    1594    1596
-    1597    1598    1597    1599    1600    1601    1600    1602
-    1603    1604    1603    1605    1606    1607    1606    1608
-    1609    1610    1609    1611    1612    1613    1612    1614
-    1615    1616    1615    1617    1618    1619    1618    1620
-    1621    1622    1621    1623    1624    1625    1624    1626
-    1627    1628    1627    1629    1630    1631    1630    1632
-    1633    1634    1633    1635    1636    1637    1636    1638
-    1639    1640    1639    1641    1642    1643    1642    1644
-    1645    1646    1645    1647    1648    1649    1648    1650
-    1651    1652    1651    1653    1654    1655    1654    1656
-    1657    1658    1657    1659    1660    1661    1660    1662
-    1663    1664    1663    1665    1666    1667    1666    1668
-    1669    1670    1669    1671    1672    1673    1672    1674
-    1675    1676    1675    1677    1678    1679    1678    1680
-    1681    1682    1681    1683    1684    1685    1684    1686
-    1687    1688    1687    1689    1690    1691    1690    1692
-    1693    1694    1693    1695    1696    1697    1696    1698
-    1699    1700    1699    1701    1702    1703    1702    1704
-    1705    1706    1705    1707    1708    1709    1708    1710
-    1711    1712    1711    1713    1714    1715    1714    1716
-    1717    1718    1717    1719    1720    1721    1720    1722
-    1723    1724    1723    1725    1726    1727    1726    1728
-    1729    1730    1729    1731    1732    1733    1732    1734
-    1735    1736    1735    1737    1738    1739    1738    1740
-    1741    1742    1741    1743    1744    1745    1744    1746
-    1747    1748    1747    1749    1750    1751    1750    1752
-    1753    1754    1753    1755    1756    1757    1756    1758
-    1759    1760    1759    1761    1762    1763    1762    1764
-    1765    1766    1765    1767    1768    1769    1768    1770
-    1771    1772    1771    1773    1774    1775    1774    1776
-    1777    1778    1777    1779    1780    1781    1780    1782
-    1783    1784    1783    1785    1786    1787    1786    1788
-    1789    1790    1789    1791    1792    1793    1792    1794
-    1795    1796    1795    1797    1798    1799    1798    1800
-    1801    1802    1801    1803    1804    1805    1804    1806
-    1807    1808    1807    1809    1810    1811    1810    1812
-    1813    1814    1813    1815    1816    1817    1816    1818
-    1819    1820    1819    1821    1822    1823    1822    1824
-    1825    1826    1825    1827    1828    1829    1828    1830
-    1831    1832    1831    1833    1834    1835    1834    1836
-    1837    1838    1837    1839    1840    1841    1840    1842
-    1843    1844    1843    1845    1846    1847    1846    1848
-    1849    1850    1849    1851    1852    1853    1852    1854
-    1855    1856    1855    1857    1858    1859    1858    1860
-    1861    1862    1861    1863    1864    1865    1864    1866
-    1867    1868    1867    1869    1870    1871    1870    1872
-    1873    1874    1873    1875    1876    1877    1876    1878
-    1879    1880    1879    1881    1882    1883    1882    1884
-    1885    1886    1885    1887    1888    1889    1888    1890
-    1891    1892    1891    1893    1894    1895    1894    1896
-    1897    1898    1897    1899    1900    1901    1900    1902
-    1903    1904    1903    1905    1906    1907    1906    1908
-    1909    1910    1909    1911    1912    1913    1912    1914
-    1915    1916    1915    1917    1918    1919    1918    1920
-    1921    1922    1921    1923    1924    1925    1924    1926
-    1927    1928    1927    1929    1930    1931    1930    1932
-    1933    1934    1933    1935    1936    1937    1936    1938
-    1939    1940    1939    1941    1942    1943    1942    1944
-    1945    1946    1945    1947    1948    1949    1948    1950
-    1951    1952    1951    1953    1954    1955    1954    1956
-    1957    1958    1957    1959    1960    1961    1960    1962
-    1963    1964    1963    1965    1966    1967    1966    1968
-    1969    1970    1969    1971    1972    1973    1972    1974
-    1975    1976    1975    1977    1978    1979    1978    1980
-    1981    1982    1981    1983    1984    1985    1984    1986
-    1987    1988    1987    1989    1990    1991    1990    1992
-    1993    1994    1993    1995    1996    1997    1996    1998
-    1999    2000    1999    2001    2002    2003    2002    2004
-    2005    2006    2005    2007    2008    2009    2008    2010
-    2011    2012    2011    2013    2014    2015    2014    2016
-    2017    2018    2017    2019    2020    2021    2020    2022
-    2023    2024    2023    2025    2026    2027    2026    2028
-    2029    2030    2029    2031    2032    2033    2032    2034
-    2035    2036    2035    2037    2038    2039    2038    2040
-    2041    2042    2041    2043    2044    2045    2044    2046
-    2047    2048    2047    2049    2050    2051    2050    2052
-    2053    2054    2053    2055    2056    2057    2056    2058
-    2059    2060    2059    2061    2062    2063    2062    2064
-    2065    2066    2065    2067    2068    2069    2068    2070
-    2071    2072    2071    2073    2074    2075    2074    2076
-    2077    2078    2077    2079    2080    2081    2080    2082
-    2083    2084    2083    2085    2086    2087    2086    2088
-    2089    2090    2089    2091    2092    2093    2092    2094
-    2095    2096    2095    2097    2098    2099    2098    2100
-    2101    2102    2101    2103    2104    2105    2104    2106
-    2107    2108    2107    2109    2110    2111    2110    2112
-    2113    2114    2113    2115    2116    2117    2116    2118
-    2119    2120    2119    2121    2122    2123    2122    2124
-    2125    2126    2125    2127    2128    2129    2128    2130
-    2131    2132    2131    2133    2134    2135    2134    2136
-    2137    2138    2137    2139    2140    2141    2140    2142
-    2143    2144    2143    2145    2146    2147    2146    2148
-    2149    2150    2149    2151    2152    2153    2152    2154
-    2155    2156    2155    2157    2158    2159    2158    2160
-    2161    2162    2161    2163    2164    2165    2164    2166
-    2167    2168    2167    2169    2170    2171    2170    2172
-    2173    2174    2173    2175    2176    2177    2176    2178
-    2179    2180    2179    2181    2182    2183    2182    2184
-    2185    2186    2185    2187    2188    2189    2188    2190
-    2191    2192    2191    2193    2194    2195    2194    2196
-    2197    2198    2197    2199    2200    2201    2200    2202
-    2203    2204    2203    2205    2206    2207    2206    2208
-    2209    2210    2209    2211    2212    2213    2212    2214
-    2215    2216    2215    2217    2218    2219    2218    2220
-    2221    2222    2221    2223    2224    2225    2224    2226
-    2227    2228    2227    2229    2230    2231    2230    2232
-    2233    2234    2233    2235    2236    2237    2236    2238
-    2239    2240    2239    2241    2242    2243    2242    2244
-    2245    2246    2245    2247    2248    2249    2248    2250
-    2251    2252    2251    2253    2254    2255    2254    2256
-    2257    2258    2257    2259    2260    2261    2260    2262
-    2263    2264    2263    2265    2266    2267    2266    2268
-    2269    2270    2269    2271    2272    2273    2272    2274
-    2275    2276    2275    2277    2278    2279    2278    2280
-    2281    2282    2281    2283    2284    2285    2284    2286
-    2287    2288    2287    2289    2290    2291    2290    2292
-    2293    2294    2293    2295    2296    2297    2296    2298
-    2299    2300    2299    2301    2302    2303    2302    2304
-    2305    2306    2305    2307    2308    2309    2308    2310
-    2311    2312    2311    2313    2314    2315    2314    2316
-    2317    2318    2317    2319    2320    2321    2320    2322
-    2323    2324    2323    2325    2326    2327    2326    2328
-    2329    2330    2329    2331    2332    2333    2332    2334
-    2335    2336    2335    2337    2338    2339    2338    2340
-    2341    2342    2341    2343    2344    2345    2344    2346
-    2347    2348    2347    2349    2350    2351    2350    2352
-    2353    2354    2353    2355    2356    2357    2356    2358
-    2359    2360    2359    2361    2362    2363    2362    2364
-    2365    2366    2365    2367    2368    2369    2368    2370
-    2371    2372    2371    2373    2374    2375    2374    2376
-    2377    2378    2377    2379    2380    2381    2380    2382
-    2383    2384    2383    2385    2386    2387    2386    2388
-    2389    2390    2389    2391    2392    2393    2392    2394
-    2395    2396    2395    2397    2398    2399    2398    2400
-    2401    2402    2401    2403    2404    2405    2404    2406
-    2407    2408    2407    2409    2410    2411    2410    2412
-    2413    2414    2413    2415    2416    2417    2416    2418
-    2419    2420    2419    2421    2422    2423    2422    2424
-    2425    2426    2425    2427    2428    2429    2428    2430
-    2431    2432    2431    2433    2434    2435    2434    2436
-    2437    2438    2437    2439    2440    2441    2440    2442
-    2443    2444    2443    2445    2446    2447    2446    2448
-    2449    2450    2449    2451    2452    2453    2452    2454
-    2455    2456    2455    2457    2458    2459    2458    2460
-    2461    2462    2461    2463    2464    2465    2464    2466
-    2467    2468    2467    2469    2470    2471    2470    2472
-    2473    2474    2473    2475    2476    2477    2476    2478
-    2479    2480    2479    2481    2482    2483    2482    2484
-    2485    2486    2485    2487    2488    2489    2488    2490
-    2491    2492    2491    2493    2494    2495    2494    2496
-    2497    2498    2497    2499    2500    2501    2500    2502
-    2503    2504    2503    2505    2506    2507    2506    2508
-    2509    2510    2509    2511    2512    2513    2512    2514
-    2515    2516    2515    2517    2518    2519    2518    2520
-    2521    2522    2521    2523    2524    2525    2524    2526
-    2527    2528    2527    2529    2530    2531    2530    2532
-    2533    2534    2533    2535    2536    2537    2536    2538
-    2539    2540    2539    2541    2542    2543    2542    2544
-    2545    2546    2545    2547    2548    2549    2548    2550
-    2551    2552    2551    2553    2554    2555    2554    2556
-    2557    2558    2557    2559    2560    2561    2560    2562
-    2563    2564    2563    2565    2566    2567    2566    2568
-    2569    2570    2569    2571    2572    2573    2572    2574
-    2575    2576    2575    2577    2578    2579    2578    2580
-    2581    2582    2581    2583    2584    2585    2584    2586
-    2587    2588    2587    2589    2590    2591    2590    2592
-    2593    2594    2593    2595    2596    2597    2596    2598
-    2599    2600    2599    2601    2602    2603    2602    2604
-    2605    2606    2605    2607    2608    2609    2608    2610
-    2611    2612    2611    2613    2614    2615    2614    2616
-    2617    2618    2617    2619    2620    2621    2620    2622
-    2623    2624    2623    2625    2626    2627    2626    2628
-    2629    2630    2629    2631    2632    2633    2632    2634
-    2635    2636    2635    2637    2638    2639    2638    2640
-    2641    2642    2641    2643    2644    2645    2644    2646
-    2647    2648    2647    2649    2650    2651    2650    2652
-    2653    2654    2653    2655    2656    2657    2656    2658
-    2659    2660    2659    2661    2662    2663    2662    2664
-    2665    2666    2665    2667    2668    2669    2668    2670
-    2671    2672    2671    2673    2674    2675    2674    2676
-    2677    2678    2677    2679    2680    2681    2680    2682
-    2683    2684    2683    2685    2686    2687    2686    2688
-    2689    2690    2689    2691    2692    2693    2692    2694
-    2695    2696    2695    2697    2698    2699    2698    2700
-    2701    2702    2701    2703    2704    2705    2704    2706
-    2707    2708    2707    2709    2710    2711    2710    2712
-    2713    2714    2713    2715    2716    2717    2716    2718
-    2719    2720    2719    2721    2722    2723    2722    2724
-    2725    2726    2725    2727    2728    2729    2728    2730
-    2731    2732    2731    2733    2734    2735    2734    2736
-    2737    2738    2737    2739    2740    2741    2740    2742
-    2743    2744    2743    2745    2746    2747    2746    2748
-    2749    2750    2749    2751    2752    2753    2752    2754
-    2755    2756    2755    2757    2758    2759    2758    2760
-    2761    2762    2761    2763    2764    2765    2764    2766
-    2767    2768    2767    2769    2770    2771    2770    2772
-    2773    2774    2773    2775    2776    2777    2776    2778
-    2779    2780    2779    2781    2782    2783    2782    2784
-    2785    2786    2785    2787    2788    2789    2788    2790
-    2791    2792    2791    2793    2794    2795    2794    2796
-    2797    2798    2797    2799    2800    2801    2800    2802
-    2803    2804    2803    2805    2806    2807    2806    2808
-    2809    2810    2809    2811    2812    2813    2812    2814
-    2815    2816    2815    2817    2818    2819    2818    2820
-    2821    2822    2821    2823    2824    2825    2824    2826
-    2827    2828    2827    2829    2830    2831    2830    2832
-    2833    2834    2833    2835    2836    2837    2836    2838
-    2839    2840    2839    2841    2842    2843    2842    2844
-    2845    2846    2845    2847    2848    2849    2848    2850
-    2851    2852    2851    2853    2854    2855    2854    2856
-    2857    2858    2857    2859    2860    2861    2860    2862
-    2863    2864    2863    2865    2866    2867    2866    2868
-    2869    2870    2869    2871    2872    2873    2872    2874
-    2875    2876    2875    2877    2878    2879    2878    2880
-    2881    2882    2881    2883    2884    2885    2884    2886
-    2887    2888    2887    2889    2890    2891    2890    2892
-    2893    2894    2893    2895    2896    2897    2896    2898
-    2899    2900    2899    2901    2902    2903    2902    2904
-    2905    2906    2905    2907    2908    2909    2908    2910
-    2911    2912    2911    2913    2914    2915    2914    2916
-    2917    2918    2917    2919    2920    2921    2920    2922
-    2923    2924    2923    2925    2926    2927    2926    2928
-    2929    2930    2929    2931    2932    2933    2932    2934
-    2935    2936    2935    2937    2938    2939    2938    2940
-    2941    2942    2941    2943    2944    2945    2944    2946
-    2947    2948    2947    2949    2950    2951    2950    2952
-    2953    2954    2953    2955    2956    2957    2956    2958
-    2959    2960    2959    2961    2962    2963    2962    2964
-    2965    2966    2965    2967    2968    2969    2968    2970
-    2971    2972    2971    2973    2974    2975    2974    2976
-    2977    2978    2977    2979    2980    2981    2980    2982
-    2983    2984    2983    2985    2986    2987    2986    2988
-    2989    2990    2989    2991    2992    2993    2992    2994
-    2995    2996    2995    2997    2998    2999    2998    3000
-
-    1000 !NTHETA: angles
-       2       1       3       5       4       6       8       7       9
-      11      10      12      14      13      15      17      16      18
-      20      19      21      23      22      24      26      25      27
-      29      28      30      32      31      33      35      34      36
-      38      37      39      41      40      42      44      43      45
-      47      46      48      50      49      51      53      52      54
-      56      55      57      59      58      60      62      61      63
-      65      64      66      68      67      69      71      70      72
-      74      73      75      77      76      78      80      79      81
-      83      82      84      86      85      87      89      88      90
-      92      91      93      95      94      96      98      97      99
-     101     100     102     104     103     105     107     106     108
-     110     109     111     113     112     114     116     115     117
-     119     118     120     122     121     123     125     124     126
-     128     127     129     131     130     132     134     133     135
-     137     136     138     140     139     141     143     142     144
-     146     145     147     149     148     150     152     151     153
-     155     154     156     158     157     159     161     160     162
-     164     163     165     167     166     168     170     169     171
-     173     172     174     176     175     177     179     178     180
-     182     181     183     185     184     186     188     187     189
-     191     190     192     194     193     195     197     196     198
-     200     199     201     203     202     204     206     205     207
-     209     208     210     212     211     213     215     214     216
-     218     217     219     221     220     222     224     223     225
-     227     226     228     230     229     231     233     232     234
-     236     235     237     239     238     240     242     241     243
-     245     244     246     248     247     249     251     250     252
-     254     253     255     257     256     258     260     259     261
-     263     262     264     266     265     267     269     268     270
-     272     271     273     275     274     276     278     277     279
-     281     280     282     284     283     285     287     286     288
-     290     289     291     293     292     294     296     295     297
-     299     298     300     302     301     303     305     304     306
-     308     307     309     311     310     312     314     313     315
-     317     316     318     320     319     321     323     322     324
-     326     325     327     329     328     330     332     331     333
-     335     334     336     338     337     339     341     340     342
-     344     343     345     347     346     348     350     349     351
-     353     352     354     356     355     357     359     358     360
-     362     361     363     365     364     366     368     367     369
-     371     370     372     374     373     375     377     376     378
-     380     379     381     383     382     384     386     385     387
-     389     388     390     392     391     393     395     394     396
-     398     397     399     401     400     402     404     403     405
-     407     406     408     410     409     411     413     412     414
-     416     415     417     419     418     420     422     421     423
-     425     424     426     428     427     429     431     430     432
-     434     433     435     437     436     438     440     439     441
-     443     442     444     446     445     447     449     448     450
-     452     451     453     455     454     456     458     457     459
-     461     460     462     464     463     465     467     466     468
-     470     469     471     473     472     474     476     475     477
-     479     478     480     482     481     483     485     484     486
-     488     487     489     491     490     492     494     493     495
-     497     496     498     500     499     501     503     502     504
-     506     505     507     509     508     510     512     511     513
-     515     514     516     518     517     519     521     520     522
-     524     523     525     527     526     528     530     529     531
-     533     532     534     536     535     537     539     538     540
-     542     541     543     545     544     546     548     547     549
-     551     550     552     554     553     555     557     556     558
-     560     559     561     563     562     564     566     565     567
-     569     568     570     572     571     573     575     574     576
-     578     577     579     581     580     582     584     583     585
-     587     586     588     590     589     591     593     592     594
-     596     595     597     599     598     600     602     601     603
-     605     604     606     608     607     609     611     610     612
-     614     613     615     617     616     618     620     619     621
-     623     622     624     626     625     627     629     628     630
-     632     631     633     635     634     636     638     637     639
-     641     640     642     644     643     645     647     646     648
-     650     649     651     653     652     654     656     655     657
-     659     658     660     662     661     663     665     664     666
-     668     667     669     671     670     672     674     673     675
-     677     676     678     680     679     681     683     682     684
-     686     685     687     689     688     690     692     691     693
-     695     694     696     698     697     699     701     700     702
-     704     703     705     707     706     708     710     709     711
-     713     712     714     716     715     717     719     718     720
-     722     721     723     725     724     726     728     727     729
-     731     730     732     734     733     735     737     736     738
-     740     739     741     743     742     744     746     745     747
-     749     748     750     752     751     753     755     754     756
-     758     757     759     761     760     762     764     763     765
-     767     766     768     770     769     771     773     772     774
-     776     775     777     779     778     780     782     781     783
-     785     784     786     788     787     789     791     790     792
-     794     793     795     797     796     798     800     799     801
-     803     802     804     806     805     807     809     808     810
-     812     811     813     815     814     816     818     817     819
-     821     820     822     824     823     825     827     826     828
-     830     829     831     833     832     834     836     835     837
-     839     838     840     842     841     843     845     844     846
-     848     847     849     851     850     852     854     853     855
-     857     856     858     860     859     861     863     862     864
-     866     865     867     869     868     870     872     871     873
-     875     874     876     878     877     879     881     880     882
-     884     883     885     887     886     888     890     889     891
-     893     892     894     896     895     897     899     898     900
-     902     901     903     905     904     906     908     907     909
-     911     910     912     914     913     915     917     916     918
-     920     919     921     923     922     924     926     925     927
-     929     928     930     932     931     933     935     934     936
-     938     937     939     941     940     942     944     943     945
-     947     946     948     950     949     951     953     952     954
-     956     955     957     959     958     960     962     961     963
-     965     964     966     968     967     969     971     970     972
-     974     973     975     977     976     978     980     979     981
-     983     982     984     986     985     987     989     988     990
-     992     991     993     995     994     996     998     997     999
-    1001    1000    1002    1004    1003    1005    1007    1006    1008
-    1010    1009    1011    1013    1012    1014    1016    1015    1017
-    1019    1018    1020    1022    1021    1023    1025    1024    1026
-    1028    1027    1029    1031    1030    1032    1034    1033    1035
-    1037    1036    1038    1040    1039    1041    1043    1042    1044
-    1046    1045    1047    1049    1048    1050    1052    1051    1053
-    1055    1054    1056    1058    1057    1059    1061    1060    1062
-    1064    1063    1065    1067    1066    1068    1070    1069    1071
-    1073    1072    1074    1076    1075    1077    1079    1078    1080
-    1082    1081    1083    1085    1084    1086    1088    1087    1089
-    1091    1090    1092    1094    1093    1095    1097    1096    1098
-    1100    1099    1101    1103    1102    1104    1106    1105    1107
-    1109    1108    1110    1112    1111    1113    1115    1114    1116
-    1118    1117    1119    1121    1120    1122    1124    1123    1125
-    1127    1126    1128    1130    1129    1131    1133    1132    1134
-    1136    1135    1137    1139    1138    1140    1142    1141    1143
-    1145    1144    1146    1148    1147    1149    1151    1150    1152
-    1154    1153    1155    1157    1156    1158    1160    1159    1161
-    1163    1162    1164    1166    1165    1167    1169    1168    1170
-    1172    1171    1173    1175    1174    1176    1178    1177    1179
-    1181    1180    1182    1184    1183    1185    1187    1186    1188
-    1190    1189    1191    1193    1192    1194    1196    1195    1197
-    1199    1198    1200    1202    1201    1203    1205    1204    1206
-    1208    1207    1209    1211    1210    1212    1214    1213    1215
-    1217    1216    1218    1220    1219    1221    1223    1222    1224
-    1226    1225    1227    1229    1228    1230    1232    1231    1233
-    1235    1234    1236    1238    1237    1239    1241    1240    1242
-    1244    1243    1245    1247    1246    1248    1250    1249    1251
-    1253    1252    1254    1256    1255    1257    1259    1258    1260
-    1262    1261    1263    1265    1264    1266    1268    1267    1269
-    1271    1270    1272    1274    1273    1275    1277    1276    1278
-    1280    1279    1281    1283    1282    1284    1286    1285    1287
-    1289    1288    1290    1292    1291    1293    1295    1294    1296
-    1298    1297    1299    1301    1300    1302    1304    1303    1305
-    1307    1306    1308    1310    1309    1311    1313    1312    1314
-    1316    1315    1317    1319    1318    1320    1322    1321    1323
-    1325    1324    1326    1328    1327    1329    1331    1330    1332
-    1334    1333    1335    1337    1336    1338    1340    1339    1341
-    1343    1342    1344    1346    1345    1347    1349    1348    1350
-    1352    1351    1353    1355    1354    1356    1358    1357    1359
-    1361    1360    1362    1364    1363    1365    1367    1366    1368
-    1370    1369    1371    1373    1372    1374    1376    1375    1377
-    1379    1378    1380    1382    1381    1383    1385    1384    1386
-    1388    1387    1389    1391    1390    1392    1394    1393    1395
-    1397    1396    1398    1400    1399    1401    1403    1402    1404
-    1406    1405    1407    1409    1408    1410    1412    1411    1413
-    1415    1414    1416    1418    1417    1419    1421    1420    1422
-    1424    1423    1425    1427    1426    1428    1430    1429    1431
-    1433    1432    1434    1436    1435    1437    1439    1438    1440
-    1442    1441    1443    1445    1444    1446    1448    1447    1449
-    1451    1450    1452    1454    1453    1455    1457    1456    1458
-    1460    1459    1461    1463    1462    1464    1466    1465    1467
-    1469    1468    1470    1472    1471    1473    1475    1474    1476
-    1478    1477    1479    1481    1480    1482    1484    1483    1485
-    1487    1486    1488    1490    1489    1491    1493    1492    1494
-    1496    1495    1497    1499    1498    1500    1502    1501    1503
-    1505    1504    1506    1508    1507    1509    1511    1510    1512
-    1514    1513    1515    1517    1516    1518    1520    1519    1521
-    1523    1522    1524    1526    1525    1527    1529    1528    1530
-    1532    1531    1533    1535    1534    1536    1538    1537    1539
-    1541    1540    1542    1544    1543    1545    1547    1546    1548
-    1550    1549    1551    1553    1552    1554    1556    1555    1557
-    1559    1558    1560    1562    1561    1563    1565    1564    1566
-    1568    1567    1569    1571    1570    1572    1574    1573    1575
-    1577    1576    1578    1580    1579    1581    1583    1582    1584
-    1586    1585    1587    1589    1588    1590    1592    1591    1593
-    1595    1594    1596    1598    1597    1599    1601    1600    1602
-    1604    1603    1605    1607    1606    1608    1610    1609    1611
-    1613    1612    1614    1616    1615    1617    1619    1618    1620
-    1622    1621    1623    1625    1624    1626    1628    1627    1629
-    1631    1630    1632    1634    1633    1635    1637    1636    1638
-    1640    1639    1641    1643    1642    1644    1646    1645    1647
-    1649    1648    1650    1652    1651    1653    1655    1654    1656
-    1658    1657    1659    1661    1660    1662    1664    1663    1665
-    1667    1666    1668    1670    1669    1671    1673    1672    1674
-    1676    1675    1677    1679    1678    1680    1682    1681    1683
-    1685    1684    1686    1688    1687    1689    1691    1690    1692
-    1694    1693    1695    1697    1696    1698    1700    1699    1701
-    1703    1702    1704    1706    1705    1707    1709    1708    1710
-    1712    1711    1713    1715    1714    1716    1718    1717    1719
-    1721    1720    1722    1724    1723    1725    1727    1726    1728
-    1730    1729    1731    1733    1732    1734    1736    1735    1737
-    1739    1738    1740    1742    1741    1743    1745    1744    1746
-    1748    1747    1749    1751    1750    1752    1754    1753    1755
-    1757    1756    1758    1760    1759    1761    1763    1762    1764
-    1766    1765    1767    1769    1768    1770    1772    1771    1773
-    1775    1774    1776    1778    1777    1779    1781    1780    1782
-    1784    1783    1785    1787    1786    1788    1790    1789    1791
-    1793    1792    1794    1796    1795    1797    1799    1798    1800
-    1802    1801    1803    1805    1804    1806    1808    1807    1809
-    1811    1810    1812    1814    1813    1815    1817    1816    1818
-    1820    1819    1821    1823    1822    1824    1826    1825    1827
-    1829    1828    1830    1832    1831    1833    1835    1834    1836
-    1838    1837    1839    1841    1840    1842    1844    1843    1845
-    1847    1846    1848    1850    1849    1851    1853    1852    1854
-    1856    1855    1857    1859    1858    1860    1862    1861    1863
-    1865    1864    1866    1868    1867    1869    1871    1870    1872
-    1874    1873    1875    1877    1876    1878    1880    1879    1881
-    1883    1882    1884    1886    1885    1887    1889    1888    1890
-    1892    1891    1893    1895    1894    1896    1898    1897    1899
-    1901    1900    1902    1904    1903    1905    1907    1906    1908
-    1910    1909    1911    1913    1912    1914    1916    1915    1917
-    1919    1918    1920    1922    1921    1923    1925    1924    1926
-    1928    1927    1929    1931    1930    1932    1934    1933    1935
-    1937    1936    1938    1940    1939    1941    1943    1942    1944
-    1946    1945    1947    1949    1948    1950    1952    1951    1953
-    1955    1954    1956    1958    1957    1959    1961    1960    1962
-    1964    1963    1965    1967    1966    1968    1970    1969    1971
-    1973    1972    1974    1976    1975    1977    1979    1978    1980
-    1982    1981    1983    1985    1984    1986    1988    1987    1989
-    1991    1990    1992    1994    1993    1995    1997    1996    1998
-    2000    1999    2001    2003    2002    2004    2006    2005    2007
-    2009    2008    2010    2012    2011    2013    2015    2014    2016
-    2018    2017    2019    2021    2020    2022    2024    2023    2025
-    2027    2026    2028    2030    2029    2031    2033    2032    2034
-    2036    2035    2037    2039    2038    2040    2042    2041    2043
-    2045    2044    2046    2048    2047    2049    2051    2050    2052
-    2054    2053    2055    2057    2056    2058    2060    2059    2061
-    2063    2062    2064    2066    2065    2067    2069    2068    2070
-    2072    2071    2073    2075    2074    2076    2078    2077    2079
-    2081    2080    2082    2084    2083    2085    2087    2086    2088
-    2090    2089    2091    2093    2092    2094    2096    2095    2097
-    2099    2098    2100    2102    2101    2103    2105    2104    2106
-    2108    2107    2109    2111    2110    2112    2114    2113    2115
-    2117    2116    2118    2120    2119    2121    2123    2122    2124
-    2126    2125    2127    2129    2128    2130    2132    2131    2133
-    2135    2134    2136    2138    2137    2139    2141    2140    2142
-    2144    2143    2145    2147    2146    2148    2150    2149    2151
-    2153    2152    2154    2156    2155    2157    2159    2158    2160
-    2162    2161    2163    2165    2164    2166    2168    2167    2169
-    2171    2170    2172    2174    2173    2175    2177    2176    2178
-    2180    2179    2181    2183    2182    2184    2186    2185    2187
-    2189    2188    2190    2192    2191    2193    2195    2194    2196
-    2198    2197    2199    2201    2200    2202    2204    2203    2205
-    2207    2206    2208    2210    2209    2211    2213    2212    2214
-    2216    2215    2217    2219    2218    2220    2222    2221    2223
-    2225    2224    2226    2228    2227    2229    2231    2230    2232
-    2234    2233    2235    2237    2236    2238    2240    2239    2241
-    2243    2242    2244    2246    2245    2247    2249    2248    2250
-    2252    2251    2253    2255    2254    2256    2258    2257    2259
-    2261    2260    2262    2264    2263    2265    2267    2266    2268
-    2270    2269    2271    2273    2272    2274    2276    2275    2277
-    2279    2278    2280    2282    2281    2283    2285    2284    2286
-    2288    2287    2289    2291    2290    2292    2294    2293    2295
-    2297    2296    2298    2300    2299    2301    2303    2302    2304
-    2306    2305    2307    2309    2308    2310    2312    2311    2313
-    2315    2314    2316    2318    2317    2319    2321    2320    2322
-    2324    2323    2325    2327    2326    2328    2330    2329    2331
-    2333    2332    2334    2336    2335    2337    2339    2338    2340
-    2342    2341    2343    2345    2344    2346    2348    2347    2349
-    2351    2350    2352    2354    2353    2355    2357    2356    2358
-    2360    2359    2361    2363    2362    2364    2366    2365    2367
-    2369    2368    2370    2372    2371    2373    2375    2374    2376
-    2378    2377    2379    2381    2380    2382    2384    2383    2385
-    2387    2386    2388    2390    2389    2391    2393    2392    2394
-    2396    2395    2397    2399    2398    2400    2402    2401    2403
-    2405    2404    2406    2408    2407    2409    2411    2410    2412
-    2414    2413    2415    2417    2416    2418    2420    2419    2421
-    2423    2422    2424    2426    2425    2427    2429    2428    2430
-    2432    2431    2433    2435    2434    2436    2438    2437    2439
-    2441    2440    2442    2444    2443    2445    2447    2446    2448
-    2450    2449    2451    2453    2452    2454    2456    2455    2457
-    2459    2458    2460    2462    2461    2463    2465    2464    2466
-    2468    2467    2469    2471    2470    2472    2474    2473    2475
-    2477    2476    2478    2480    2479    2481    2483    2482    2484
-    2486    2485    2487    2489    2488    2490    2492    2491    2493
-    2495    2494    2496    2498    2497    2499    2501    2500    2502
-    2504    2503    2505    2507    2506    2508    2510    2509    2511
-    2513    2512    2514    2516    2515    2517    2519    2518    2520
-    2522    2521    2523    2525    2524    2526    2528    2527    2529
-    2531    2530    2532    2534    2533    2535    2537    2536    2538
-    2540    2539    2541    2543    2542    2544    2546    2545    2547
-    2549    2548    2550    2552    2551    2553    2555    2554    2556
-    2558    2557    2559    2561    2560    2562    2564    2563    2565
-    2567    2566    2568    2570    2569    2571    2573    2572    2574
-    2576    2575    2577    2579    2578    2580    2582    2581    2583
-    2585    2584    2586    2588    2587    2589    2591    2590    2592
-    2594    2593    2595    2597    2596    2598    2600    2599    2601
-    2603    2602    2604    2606    2605    2607    2609    2608    2610
-    2612    2611    2613    2615    2614    2616    2618    2617    2619
-    2621    2620    2622    2624    2623    2625    2627    2626    2628
-    2630    2629    2631    2633    2632    2634    2636    2635    2637
-    2639    2638    2640    2642    2641    2643    2645    2644    2646
-    2648    2647    2649    2651    2650    2652    2654    2653    2655
-    2657    2656    2658    2660    2659    2661    2663    2662    2664
-    2666    2665    2667    2669    2668    2670    2672    2671    2673
-    2675    2674    2676    2678    2677    2679    2681    2680    2682
-    2684    2683    2685    2687    2686    2688    2690    2689    2691
-    2693    2692    2694    2696    2695    2697    2699    2698    2700
-    2702    2701    2703    2705    2704    2706    2708    2707    2709
-    2711    2710    2712    2714    2713    2715    2717    2716    2718
-    2720    2719    2721    2723    2722    2724    2726    2725    2727
-    2729    2728    2730    2732    2731    2733    2735    2734    2736
-    2738    2737    2739    2741    2740    2742    2744    2743    2745
-    2747    2746    2748    2750    2749    2751    2753    2752    2754
-    2756    2755    2757    2759    2758    2760    2762    2761    2763
-    2765    2764    2766    2768    2767    2769    2771    2770    2772
-    2774    2773    2775    2777    2776    2778    2780    2779    2781
-    2783    2782    2784    2786    2785    2787    2789    2788    2790
-    2792    2791    2793    2795    2794    2796    2798    2797    2799
-    2801    2800    2802    2804    2803    2805    2807    2806    2808
-    2810    2809    2811    2813    2812    2814    2816    2815    2817
-    2819    2818    2820    2822    2821    2823    2825    2824    2826
-    2828    2827    2829    2831    2830    2832    2834    2833    2835
-    2837    2836    2838    2840    2839    2841    2843    2842    2844
-    2846    2845    2847    2849    2848    2850    2852    2851    2853
-    2855    2854    2856    2858    2857    2859    2861    2860    2862
-    2864    2863    2865    2867    2866    2868    2870    2869    2871
-    2873    2872    2874    2876    2875    2877    2879    2878    2880
-    2882    2881    2883    2885    2884    2886    2888    2887    2889
-    2891    2890    2892    2894    2893    2895    2897    2896    2898
-    2900    2899    2901    2903    2902    2904    2906    2905    2907
-    2909    2908    2910    2912    2911    2913    2915    2914    2916
-    2918    2917    2919    2921    2920    2922    2924    2923    2925
-    2927    2926    2928    2930    2929    2931    2933    2932    2934
-    2936    2935    2937    2939    2938    2940    2942    2941    2943
-    2945    2944    2946    2948    2947    2949    2951    2950    2952
-    2954    2953    2955    2957    2956    2958    2960    2959    2961
-    2963    2962    2964    2966    2965    2967    2969    2968    2970
-    2972    2971    2973    2975    2974    2976    2978    2977    2979
-    2981    2980    2982    2984    2983    2985    2987    2986    2988
-    2990    2989    2991    2993    2992    2994    2996    2995    2997
-    2999    2998    3000
-
-       0 !NPHI: dihedrals
-
-
-       0 !NIMPHI: impropers
-
-
-       0 !NDON: donors
-
-
-       0 !NACC: acceptors
-
-
-       0 !NNB
-
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
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diff --git a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/images/wat.jpg b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/images/wat.jpg
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diff --git a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/moltemplate_files/ions.lt b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/moltemplate_files/ions.lt
deleted file mode 100644
index 8d36341253..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/moltemplate_files/ions.lt
+++ /dev/null
@@ -1,67 +0,0 @@
-# We define two molecule classes to represent Na+ and Cl- ions, respectively.
-# This may seem like overkill since they both only consist of one atom each.
-
-
-# Note: Monovalent ion parameters for Ewald and SPC/E water
-#       are from: Joung & Cheatham JPCB (2008)
-# These Lennard Jones parameters match the parameters for ions
-# in SPC/E water in the "frcmod.ionsjc_spce" file distributed 
-# with Amber (the 2010 version).
-
-
-NaIon {
-
-  # The epsilong & sigma parameters from that paper were 0.3526418 & 1.212.
-  # However sigma must be divided by 2^(1/6), because they use the alternate
-  # Lennard-Jones convention: U(r)=epsilon*((s/r)^12 - 2*(s/r)^6), and
-  # pair_style lj/charmm/coul/long uses U(r)=4*epsilon*((s/r)^12 - (s/r)^6)
-  # (Note: This change does not effect the epsilon parameter.)
-
-  write_once("In Settings") {
-    pair_coeff @atom:Na @atom:Na lj/charmm/coul/long 0.3526418 1.079769246386
-  }
-
-  write_once("Data Masses") {
-    @atom:Na 22.9898
-  }
-
-  # assumes "full" atom style
-  write("Data Atoms") {
-    $atom:Na $mol @atom:Na 1.0  0.00000  0.00000   0.000000
-  }
-} # NaIon
-
-
-ClIon {
-  write_once("In Settings") {
-    pair_coeff @atom:Cl @atom:Cl  lj/charmm/coul/long  0.0127850  2.711
-  }
-
-  write_once("Data Masses") {
-    @atom:Cl 35.453
-  }
-
-  # assumes "full" atom style
-  write("Data Atoms") {
-    $atom:Cl $mol @atom:Cl -1.0  0.00000  0.00000   0.000000
-  }
-} # ClIon
-
-
-write_once("In Init") {
-  # -- Default styles for ions --
-  units        real
-  atom_style   full
-  # (Hybrid force fields were not necessary but are used for portability.)
-  pair_style   hybrid lj/charmm/coul/long 9.0 10.0 10.0
-  kspace_style pppm 0.0001
-  pair_modify  mix arithmetic
-}
-
-# Optional: Define a group named "ions" consisting of either Na or Cl ions.
-write_once("In Settings") {
-  group ionNa type  @atom:NaIon/Na @atom:NaIon/Na
-  group ionCl type  @atom:ClIon/Cl @atom:ClIon/Cl
-  group ions  type  @atom:NaIon/Na @atom:ClIon/Cl
-}
-
diff --git a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/moltemplate_files/spce.lt b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/moltemplate_files/spce.lt
deleted file mode 100644
index 019911c19b..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/moltemplate_files/spce.lt
+++ /dev/null
@@ -1,52 +0,0 @@
-# file "spce.lt" 
-#
-#    H1     H2
-#      \   /
-#        O
-
-SPCE {
-
-  write_once("In Init") {
-    # -- Default styles (for solo "SPCE" water) --
-    units        real
-    atom_style   full
-    # (Hybrid force fields were not necessary but are used for portability.)
-    pair_style   hybrid lj/charmm/coul/long 9.0 10.0 10.0
-    bond_style   hybrid harmonic
-    angle_style  hybrid harmonic
-    kspace_style pppm 0.0001
-    pair_modify  mix arithmetic
-  }
-
-  write("Data Atoms") {
-    $atom:O  $mol:. @atom:O -0.8476  0.0000000 0.00000 0.000000
-    $atom:H1 $mol:. @atom:H  0.4238  0.8164904 0.00000  0.5773590
-    $atom:H2 $mol:. @atom:H  0.4238  -0.8164904 0.00000 0.5773590
-  }
-
-  write_once("Data Masses") {
-    @atom:O 15.9994
-    @atom:H 1.008
-  }
-
-  write("Data Bonds") {
-    $bond:OH1 @bond:OH $atom:O $atom:H1
-    $bond:OH2 @bond:OH $atom:O $atom:H2
-  }
-
-  write("Data Angles") {
-    $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
-  }
-
-  write_once("In Settings") {
-    bond_coeff   @bond:OH     harmonic                 1000.0  1.0 
-    angle_coeff  @angle:HOH   harmonic                 1000.0  109.47
-    pair_coeff   @atom:O @atom:O  lj/charmm/coul/long  0.1553  3.166 
-    pair_coeff   @atom:H @atom:H  lj/charmm/coul/long  0.0     2.058
-    group spce type  @atom:O  @atom:H
-    fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH
-    # (Remember to "unfix" fShakeSPCE during minimization.)
-  }
-
-} # end of definition of "SPCE" water molecule type
-
diff --git a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/moltemplate_files/system.lt
deleted file mode 100644
index f43f4263e8..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/moltemplate_files/system.lt
+++ /dev/null
@@ -1,52 +0,0 @@
-import "spce.lt"  # <- This defines the SPCE water molecule.  This file is
-                  #    located in the "common" directory. You can either copy it
-                  #    here, or (preferably), you can define a MOLTEMPLATE_PATH
-		  #    environment variable and point it to "common".
-                  #    (as explained in the installation section of the manual).
-
-import "ions.lt"  # <- This defines the ions "NaIon" and "ClIon".
-
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  34.50  xlo xhi
-   0.0  34.50  ylo yhi
-   0.0  34.50  zlo zhi
-}
-
-
-# The next command generates a (rather dense) cubic lattice with
-# spacing 3.45 Angstroms. (The pressure must be equilibrated later.)
-
-wat  = new SPCE [10].move(0.00, 0.00, 3.45) 
-                [10].move(0.00, 3.45, 0.00) 
-                [10].move(3.45, 0.00, 0.00)
-
-# We now create a 2x2x2 lattice of Na+ and Cl- ions:
-
-na = new NaIon [2].move(0,0,17.25) 
-               [2].move(0,17.25,0)
-               [2].move(17.25,0,0)
-
-
-cl = new ClIon [2].move(0,0,17.25) 
-               [2].move(0,17.25,0)
-               [2].move(17.25,0,0)
-
-na[*][*][*].move(5.175,5.175,5.6)
-cl[*][*][*].move(12.075,12.075,12.5)
-
-# (The (5.175,5.175,5.175) and (12.075,12.075,12.075) translational shifts
-#  prevent the Na and Cl ions from overlapping
-#  with the water molecules or each other.)
-
-
-# Comment:  Fortunately the ions and the water in this example share the 
-# same force-field styles (so their was no need to use "hybrid" styles).
-# If this were not the case, you might need to add something like this.
-#
-# write_once("In Init") {
-#   # -- Styles for the combined system (overrides earlier settings) --
-#   pair_style   hybrid lj/charmm/coul/long 9.0 10.0 10.0 NEWPAIRSTYLE
-#   bond_style   hybrid harmonic NEWBONDSTYLE
-#   angle_style  hybrid harmonic NEWANGLESTYLE
-# }
diff --git a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/run.in.npt b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/run.in.npt
deleted file mode 100644
index 4d8af42b5d..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/run.in.npt
+++ /dev/null
@@ -1,48 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, or run it using ./README_sh.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       system.data
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-
-# Note: The minimization step is not necessary in this example.  However
-#       in general, it's always a good idea to minimize the system beforehand.
-# fShakeSPCE was defined in system.in.settings. It is incompatible with "minimize".
-unfix         fShakeSPCE
-minimize 1.0e-3 1.0e-5 100000 400000
-# Now read "system.in.settings" in order to redefine fShakeSPCE again:
-include       system.in.settings
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 200 traj_npt.lammpstrj id mol type x y z ix iy iz
-fix             fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
-thermo          100
-
-run             10000
-
-# Now that the system's temperature has become more equilibrated,
-# we can increase the timestep:
-
-timestep        2.0
-run		50000
-
-write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/run.in.nvt
deleted file mode 100644
index 22fb1f271e..0000000000
--- a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/run.in.nvt
+++ /dev/null
@@ -1,58 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, or run it using ./README_sh.)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       system_after_npt.data
-
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-# Note: If you are reading the restart file instead of the data file, 
-#       then you should not need to minimize the system beforehand..
-# fShakeSPCE was defined in system.in.settings.
-# (It is incompatible with "minimize".)
-unfix         fShakeSPCE
-minimize 1.0e-5 1.0e-7 100000 400000
-# Now read "system.in.settings" in order to redefine fShakeSPCE again:
-include       system.in.settings
-
-# -- simulation protocol --
-
-
-
-timestep        1.0
-dump            1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-thermo          500
-
-run		10000
-
-# Now that the system's temperature has become more equilibrated,
-# we can increase the timestep:
-
-timestep        2.0
-run		50000
-
-write_data  system_after_nvt.data
diff --git a/tools/moltemplate/examples/silly/pyramids_vs_gravity/README.TXT b/tools/moltemplate/examples/silly/pyramids_vs_gravity/README.TXT
deleted file mode 100644
index 76caac02cc..0000000000
--- a/tools/moltemplate/examples/silly/pyramids_vs_gravity/README.TXT
+++ /dev/null
@@ -1,22 +0,0 @@
-   Description:
-
-This is a simulation of pyramid-shaped objects resting on an immobile surface
-(resembling graphene).  Each pyramid is built from spherical particles stacked
-like cannon-balls, or stacked fruit.  Ordinarily, the stack does not move 
-because the particles at the ground layer are immobilized.  However, 
-given an initial (small) perturbation the pyramids collapse in an avalanche.
-
-(In this example, the perturbation is due to shock because we (intentionally)
- did not minimize the system before starting the simulation.  This shock 
- causes an avalanche to occur approximately 5000 timesteps later.)
-
-The particles roll down the pyramid and bounce off the "ground". The bouncing
-is due to a repulsive external force which is added artificially.
-(See the "run.in" file.)  The simulation looks weird without something 
-to bounce off of.  So I added a graphene surface at the bottom as scenery. 
-(It does not exert any force on the atoms.)
-
-(Random comment: This could be a fun example to illustrate the Boltzmann
- distribution.  Because there is no damping, in a small region, the particle
- heights should eventually approach the Boltzmann distribution for some 
- suitable temperature.)
diff --git a/tools/moltemplate/examples/silly/pyramids_vs_gravity/README_VMD_graphene.txt b/tools/moltemplate/examples/silly/pyramids_vs_gravity/README_VMD_graphene.txt
deleted file mode 100644
index 096674f7ff..0000000000
--- a/tools/moltemplate/examples/silly/pyramids_vs_gravity/README_VMD_graphene.txt
+++ /dev/null
@@ -1,28 +0,0 @@
- ------- A note on building the graphene sheet in VMD: ------
-
-Probably you can ignore these instructions.
-These instructions are not necessary for this example to run.
-
-This example contains several pyramid shaped objects resting on a surface
-made of graphene.  The instructions in this file explain how to build the
-graphene (representing the "ground") using VMD instead of with moltemplate.
-  Why do this?
-VMD can create graphene sheets with bonds connecting neighboring carbon atoms,
-(which looks more pretty).  However, as of 2013-4-29, moltemplate currently 
-can not generate these bonds.  It does not matter physically in this case, 
-because the graphene sheet used here does not move.  It is only used as 
-scenery, to graphically represent the ground surface.
-
-Select "Extensions"->"Modeling"->"Carbon Nanotube Builder"
-     Build a graphene sheet of size 39.8 x 39.8 (units: nm)
-     400.3358398  399.876008
-     (try to use a size compatible with the periodic boundaries)
-Select "Extensions"->"Tk Console", and type
-     display backgroundgradient on
-
-Note: If you want to do this, before you run moltemplate, you may want to delete
-      the sections of the "system.lt" file (located in "moltemplate_files")
-      which define the graphene wall.  Instead create the graphene data file
-      in VMD.  You will have to manually merge the data file for graphene
-      with the data file for the pyramids created by moltemplate,
-      (taking care to avoid overlapping atom-id numbers).
diff --git a/tools/moltemplate/examples/silly/pyramids_vs_gravity/README_setup.sh b/tools/moltemplate/examples/silly/pyramids_vs_gravity/README_setup.sh
deleted file mode 100755
index acc5fbbaad..0000000000
--- a/tools/moltemplate/examples/silly/pyramids_vs_gravity/README_setup.sh
+++ /dev/null
@@ -1,23 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/silly/pyramids_vs_gravity/README_visualize.txt b/tools/moltemplate/examples/silly/pyramids_vs_gravity/README_visualize.txt
deleted file mode 100644
index 10198fc92f..0000000000
--- a/tools/moltemplate/examples/silly/pyramids_vs_gravity/README_visualize.txt
+++ /dev/null
@@ -1,76 +0,0 @@
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    To shift the box by a fraction in the x direction (for example)
-    do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {-0.50 -0.52 0.0 }
-    pbc box -shiftcenterrel {-0.50 -0.52 0.0 }
-
-    # Alternately if you have a solute whose atoms are all of type 1, 
-    # then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/silly/pyramids_vs_gravity/images/pyramids_vs_gravity_t=04800steps_LR.jpg b/tools/moltemplate/examples/silly/pyramids_vs_gravity/images/pyramids_vs_gravity_t=04800steps_LR.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/silly/pyramids_vs_gravity/moltemplate_files/README.sh b/tools/moltemplate/examples/silly/pyramids_vs_gravity/moltemplate_files/README.sh
deleted file mode 100644
index 365ab9fb03..0000000000
--- a/tools/moltemplate/examples/silly/pyramids_vs_gravity/moltemplate_files/README.sh
+++ /dev/null
@@ -1,15 +0,0 @@
-# This directory contains moltemplate files for the "Pyramids of Giza" example.
-# (Note: the ground lattice work that appears in some images was not generated
-#        by moltemplate. Moltemplate can not currently create bonded periodic
-#        structures as of 2013-4-04.  Those were generated by topotools.)
-#
-# To run moltemplate, use:
-
-moltemplate.sh system.lt
-
-# This will generate:system.data, system.in, system.in.init, system.in.settings
-# 
-# The output_ttree/ directory will contain files like "Data Atoms", "Data Bonds"
-# which contain the corresponding structures of the system.data file.
-# (This might make it slightly easier to combine them with atom data and 
-#  bond data generated by other programs, such as topotools, for example.)
diff --git a/tools/moltemplate/examples/silly/pyramids_vs_gravity/moltemplate_files/graphene.lt b/tools/moltemplate/examples/silly/pyramids_vs_gravity/moltemplate_files/graphene.lt
deleted file mode 100644
index 3b3e21333f..0000000000
--- a/tools/moltemplate/examples/silly/pyramids_vs_gravity/moltemplate_files/graphene.lt
+++ /dev/null
@@ -1,61 +0,0 @@
-# This file contains a unit cell for building graphene and nanotubes
-#
-#
-#  The 4AtomRectCellXY "molecule" defined below is a reactangular unit cell
-# for hexagonal tesselations in 2-dimensions.  (See "graphene_unit_cell.jpg")
-# Surfaces constructed with this unit cell can be flat or curved into tubes.
-# The distance between nearest-neighbor carbon atoms (ie the length of a 
-# carbon-carbon bond) is equal to "d" which I set to 1.42 Angstroms.
-#
-#    d = length of each hexagon's side  = 1.42 Angstroms
-#    L = length of each hexagon = 2*d   = 2.84 Angstroms
-#    W =  width of each hexagon = 2*d*sqrt(3)/2 = 2.4595121467478056 Angstroms
-#   2w =  width of hexagon rows = 3*l   = 4.26 Angstroms
-#
-# Consequently, the Lattice-cell vectors for singe-layer graphene are:
-#   (2.4595121467478,    0,     0)      (aligned with X axis)
-#   (0,               4.26,     0)      (aligned with Y axis)
-# So, to build a sheet of graphite, you could use:
-#   sheet = new Graphene/4AtomRectCellXY [10].move(2.4595121467478, 0,   0)
-#                                        [10].move(0,              4.26, 0)
-
-
-
-
-Graphene {
-
-  4AtomRectCellXY
-  {
-    # atomID   molID     atomType charge         x               y     z
-    write("Data Atoms") {
-      $atom:C11  $mol:...  @atom:../C   0.0   0.61487803668695  0.71  0.0
-      $atom:C21  $mol:...  @atom:../C   0.0   1.84463411006085  1.42  0.0
-      $atom:C12  $mol:...  @atom:../C   0.0   0.61487803668695  3.55  0.0
-      $atom:C22  $mol:...  @atom:../C   0.0   1.84463411006085  2.84  0.0
-    }
-  }
-
-  # Now define properties of the Carbon graphene atom
-
-  write_once("In Init") {
-    pair_style hybrid  lj/cut  9.0
-  }
-
-  write_once("Data Masses") {
-    @atom:C  12.0
-  }
-
-  write_once("In Settings") {
-    #              i       j              epsilon     sigma 
-    pair_coeff  @atom:C @atom:C  lj/cut   0.068443     3.407
-
-    # These Lennard-Jones parameters come from
-    #  R. Saito, R. Matsuo, T. Kimura, G. Dresselhaus, M.S. Dresselhaus,
-    #  Chem Phys Lett, 348:187 (2001)
-
-    # Define a group consisting of only carbon atoms in graphene molecules
-    group gGraphene type @atom:C
-  }
-
-} # Graphene
-
diff --git a/tools/moltemplate/examples/silly/pyramids_vs_gravity/moltemplate_files/graphene_wall.lt b/tools/moltemplate/examples/silly/pyramids_vs_gravity/moltemplate_files/graphene_wall.lt
deleted file mode 100644
index 759f0f5d06..0000000000
--- a/tools/moltemplate/examples/silly/pyramids_vs_gravity/moltemplate_files/graphene_wall.lt
+++ /dev/null
@@ -1,21 +0,0 @@
-import "graphene.lt"
-
-# -------------- graphene sheet -----------------
-
-# Notes:
-#    Hexagonal lattice with:
-# l = length of each hexagonal side  = 1.42 Angstroms
-# L = length of each hexagon = 2*l   = 2.84 Angstroms
-# W =  width of each hexagon = 2*l*sqrt(3)/2 ~= 2.4595121467478 Angstroms
-# 2w = width of hexagon rows = 3.0*l = 4.26 Angstroms
-
-
-GrapheneWall {
-
-  unitcells = new Graphene/4AtomRectCellXY [163].move(2.456,    0,  0)
-                                            [94].move(0,    4.254,  0)
-
-  # (Note: I fudged the spacing slightly to make it line up better with the
-  #        lattice spacing for graphene generated by VMD's graphene builder.)
-}
-
diff --git a/tools/moltemplate/examples/silly/pyramids_vs_gravity/moltemplate_files/pyramids.lt b/tools/moltemplate/examples/silly/pyramids_vs_gravity/moltemplate_files/pyramids.lt
deleted file mode 100644
index 84c2b6f6d1..0000000000
--- a/tools/moltemplate/examples/silly/pyramids_vs_gravity/moltemplate_files/pyramids.lt
+++ /dev/null
@@ -1,283 +0,0 @@
-# Brick is a very simple molecule containing one "atom".
-# "ImmobileBrick" and "GoldBrick" are identical to "Brick" but are
-# given different atom types. (This makes it easier to put them in 
-# different groups and apply different LAMMPS "fixes" to them.)
-
-Brick {
-
-  # atomID molID atomType charge  x  y  z
-  write("Data Atoms") {
-    $atom  $mol  @atom     0.0  0.0 0.0 0.0
-  }
-
-  write_once("Data Masses") {
-    @atom 1.0
-  }
-
-  write_once("In Settings") {
-    #     U(r) = 4*epsilon_ij*((sigma_ij/r)^12 - (sigma_ij/r)^6)
-    #
-    #            i     j                 eps sig
-    pair_coeff @atom @atom    lj/cut     1.0 0.8908987181403393
-  }
-
-  write_once("In Settings") {
-    group gMobile type @atom  
-    # (Atoms of this type belong to the "gMobile" group)
-  }
-
-  write_once("In Init") {
-    atom_style   full
-    units        lj
-    pair_style   lj/cut 1.0
-  }
-}
-
-
-
-#We want to stack "Brick"s the same way a green-grocer sometimes stack apples:
-#Place the apples at the base an square lattice of apples at the base.
-#The apples in the next layer up are placed in between the 4 apples beneath them.
-#Each new layer is smaller and placed above the previous layer at a height
-#of sigma / sqrt(2),  where "sigma" is the diameter of each spherical "Brick".
-#We will artificially hold the apples at the base in place 
-#(to keep the entire stack from collapsing).
-#
-# The lines below were generated from the following python loop:
-#
-#from math import *
-#N=50
-#s=1.0
-#for i in range(0,N):
-#    print("  layer"+str(i)+" = new Brick.move("+str(-(N-(i+1))*s*0.5)+","+
-#          str(-(N-(i+1))*s*0.5)+","+str(i*s/sqrt(2))+") ["+str(N-i)+"].move("+
-#          str(s)+",0,0) ["+str(N-i)+"].move(0,"+str(s)+",0)")
-
-
-PyramidKhufu {
-  layer0 = new ImmobileBrick.move(-24.5,-24.5,0.0) [50].move(1.0,0,0) [50].move(0,1.0,0)
-  layer1 = new Brick.move(-24.0,-24.0,0.707106781187) [49].move(1.0,0,0) [49].move(0,1.0,0)
-  layer2 = new Brick.move(-23.5,-23.5,1.41421356237) [48].move(1.0,0,0) [48].move(0,1.0,0)
-  layer3 = new Brick.move(-23.0,-23.0,2.12132034356) [47].move(1.0,0,0) [47].move(0,1.0,0)
-  layer4 = new Brick.move(-22.5,-22.5,2.82842712475) [46].move(1.0,0,0) [46].move(0,1.0,0)
-  layer5 = new Brick.move(-22.0,-22.0,3.53553390593) [45].move(1.0,0,0) [45].move(0,1.0,0)
-  layer6 = new Brick.move(-21.5,-21.5,4.24264068712) [44].move(1.0,0,0) [44].move(0,1.0,0)
-  layer7 = new Brick.move(-21.0,-21.0,4.94974746831) [43].move(1.0,0,0) [43].move(0,1.0,0)
-  layer8 = new Brick.move(-20.5,-20.5,5.65685424949) [42].move(1.0,0,0) [42].move(0,1.0,0)
-  layer9 = new Brick.move(-20.0,-20.0,6.36396103068) [41].move(1.0,0,0) [41].move(0,1.0,0)
-  layer10 = new Brick.move(-19.5,-19.5,7.07106781187) [40].move(1.0,0,0) [40].move(0,1.0,0)
-  layer11 = new Brick.move(-19.0,-19.0,7.77817459305) [39].move(1.0,0,0) [39].move(0,1.0,0)
-  layer12 = new Brick.move(-18.5,-18.5,8.48528137424) [38].move(1.0,0,0) [38].move(0,1.0,0)
-  layer13 = new Brick.move(-18.0,-18.0,9.19238815543) [37].move(1.0,0,0) [37].move(0,1.0,0)
-  layer14 = new Brick.move(-17.5,-17.5,9.89949493661) [36].move(1.0,0,0) [36].move(0,1.0,0)
-  layer15 = new Brick.move(-17.0,-17.0,10.6066017178) [35].move(1.0,0,0) [35].move(0,1.0,0)
-  layer16 = new Brick.move(-16.5,-16.5,11.313708499) [34].move(1.0,0,0) [34].move(0,1.0,0)
-  layer17 = new Brick.move(-16.0,-16.0,12.0208152802) [33].move(1.0,0,0) [33].move(0,1.0,0)
-  layer18 = new Brick.move(-15.5,-15.5,12.7279220614) [32].move(1.0,0,0) [32].move(0,1.0,0)
-  layer19 = new Brick.move(-15.0,-15.0,13.4350288425) [31].move(1.0,0,0) [31].move(0,1.0,0)
-  layer20 = new Brick.move(-14.5,-14.5,14.1421356237) [30].move(1.0,0,0) [30].move(0,1.0,0)
-  layer21 = new Brick.move(-14.0,-14.0,14.8492424049) [29].move(1.0,0,0) [29].move(0,1.0,0)
-  layer22 = new Brick.move(-13.5,-13.5,15.5563491861) [28].move(1.0,0,0) [28].move(0,1.0,0)
-  layer23 = new Brick.move(-13.0,-13.0,16.2634559673) [27].move(1.0,0,0) [27].move(0,1.0,0)
-  layer24 = new Brick.move(-12.5,-12.5,16.9705627485) [26].move(1.0,0,0) [26].move(0,1.0,0)
-  layer25 = new Brick.move(-12.0,-12.0,17.6776695297) [25].move(1.0,0,0) [25].move(0,1.0,0)
-  layer26 = new Brick.move(-11.5,-11.5,18.3847763109) [24].move(1.0,0,0) [24].move(0,1.0,0)
-  layer27 = new Brick.move(-11.0,-11.0,19.091883092) [23].move(1.0,0,0) [23].move(0,1.0,0)
-  layer28 = new Brick.move(-10.5,-10.5,19.7989898732) [22].move(1.0,0,0) [22].move(0,1.0,0)
-  layer29 = new Brick.move(-10.0,-10.0,20.5060966544) [21].move(1.0,0,0) [21].move(0,1.0,0)
-  layer30 = new Brick.move(-9.5,-9.5,21.2132034356) [20].move(1.0,0,0) [20].move(0,1.0,0)
-  layer31 = new Brick.move(-9.0,-9.0,21.9203102168) [19].move(1.0,0,0) [19].move(0,1.0,0)
-  layer32 = new Brick.move(-8.5,-8.5,22.627416998) [18].move(1.0,0,0) [18].move(0,1.0,0)
-  layer33 = new Brick.move(-8.0,-8.0,23.3345237792) [17].move(1.0,0,0) [17].move(0,1.0,0)
-  layer34 = new Brick.move(-7.5,-7.5,24.0416305603) [16].move(1.0,0,0) [16].move(0,1.0,0)
-  layer35 = new Brick.move(-7.0,-7.0,24.7487373415) [15].move(1.0,0,0) [15].move(0,1.0,0)
-  layer36 = new Brick.move(-6.5,-6.5,25.4558441227) [14].move(1.0,0,0) [14].move(0,1.0,0)
-  layer37 = new Brick.move(-6.0,-6.0,26.1629509039) [13].move(1.0,0,0) [13].move(0,1.0,0)
-  layer38 = new Brick.move(-5.5,-5.5,26.8700576851) [12].move(1.0,0,0) [12].move(0,1.0,0)
-  layer39 = new Brick.move(-5.0,-5.0,27.5771644663) [11].move(1.0,0,0) [11].move(0,1.0,0)
-  layer40 = new GoldBrick.move(-4.5,-4.5,28.2842712475) [10].move(1.0,0,0) [10].move(0,1.0,0)
-  layer41 = new GoldBrick.move(-4.0,-4.0,28.9913780286) [9].move(1.0,0,0) [9].move(0,1.0,0)
-  layer42 = new GoldBrick.move(-3.5,-3.5,29.6984848098) [8].move(1.0,0,0) [8].move(0,1.0,0)
-  layer43 = new GoldBrick.move(-3.0,-3.0,30.405591591) [7].move(1.0,0,0) [7].move(0,1.0,0)
-  layer44 = new GoldBrick.move(-2.5,-2.5,31.1126983722) [6].move(1.0,0,0) [6].move(0,1.0,0)
-  layer45 = new GoldBrick.move(-2.0,-2.0,31.8198051534) [5].move(1.0,0,0) [5].move(0,1.0,0)
-  layer46 = new GoldBrick.move(-1.5,-1.5,32.5269119346) [4].move(1.0,0,0) [4].move(0,1.0,0)
-  layer47 = new GoldBrick.move(-1.0,-1.0,33.2340187158) [3].move(1.0,0,0) [3].move(0,1.0,0)
-  layer48 = new GoldBrick.move(-0.5,-0.5,33.941125497) [2].move(1.0,0,0) [2].move(0,1.0,0)
-  layer49 = new GoldBrick.move(0.0,0.0,34.6482322781) [1].move(1.0,0,0) [1].move(0,1.0,0)
-}
-
-
-PyramidKhafre {
-  layer0 = new ImmobileBrick.move(-23.5,-23.5,0.0) [48].move(1.0,0,0) [48].move(0,1.0,0)
-  layer1 = new Brick.move(-23.0,-23.0,0.707106781187) [47].move(1.0,0,0) [47].move(0,1.0,0)
-  layer2 = new Brick.move(-22.5,-22.5,1.41421356237) [46].move(1.0,0,0) [46].move(0,1.0,0)
-  layer3 = new Brick.move(-22.0,-22.0,2.12132034356) [45].move(1.0,0,0) [45].move(0,1.0,0)
-  layer4 = new Brick.move(-21.5,-21.5,2.82842712475) [44].move(1.0,0,0) [44].move(0,1.0,0)
-  layer5 = new Brick.move(-21.0,-21.0,3.53553390593) [43].move(1.0,0,0) [43].move(0,1.0,0)
-  layer6 = new Brick.move(-20.5,-20.5,4.24264068712) [42].move(1.0,0,0) [42].move(0,1.0,0)
-  layer7 = new Brick.move(-20.0,-20.0,4.94974746831) [41].move(1.0,0,0) [41].move(0,1.0,0)
-  layer8 = new Brick.move(-19.5,-19.5,5.65685424949) [40].move(1.0,0,0) [40].move(0,1.0,0)
-  layer9 = new Brick.move(-19.0,-19.0,6.36396103068) [39].move(1.0,0,0) [39].move(0,1.0,0)
-  layer10 = new Brick.move(-18.5,-18.5,7.07106781187) [38].move(1.0,0,0) [38].move(0,1.0,0)
-  layer11 = new Brick.move(-18.0,-18.0,7.77817459305) [37].move(1.0,0,0) [37].move(0,1.0,0)
-  layer12 = new Brick.move(-17.5,-17.5,8.48528137424) [36].move(1.0,0,0) [36].move(0,1.0,0)
-  layer13 = new Brick.move(-17.0,-17.0,9.19238815543) [35].move(1.0,0,0) [35].move(0,1.0,0)
-  layer14 = new Brick.move(-16.5,-16.5,9.89949493661) [34].move(1.0,0,0) [34].move(0,1.0,0)
-  layer15 = new Brick.move(-16.0,-16.0,10.6066017178) [33].move(1.0,0,0) [33].move(0,1.0,0)
-  layer16 = new Brick.move(-15.5,-15.5,11.313708499) [32].move(1.0,0,0) [32].move(0,1.0,0)
-  layer17 = new Brick.move(-15.0,-15.0,12.0208152802) [31].move(1.0,0,0) [31].move(0,1.0,0)
-  layer18 = new Brick.move(-14.5,-14.5,12.7279220614) [30].move(1.0,0,0) [30].move(0,1.0,0)
-  layer19 = new Brick.move(-14.0,-14.0,13.4350288425) [29].move(1.0,0,0) [29].move(0,1.0,0)
-  layer20 = new Brick.move(-13.5,-13.5,14.1421356237) [28].move(1.0,0,0) [28].move(0,1.0,0)
-  layer21 = new Brick.move(-13.0,-13.0,14.8492424049) [27].move(1.0,0,0) [27].move(0,1.0,0)
-  layer22 = new Brick.move(-12.5,-12.5,15.5563491861) [26].move(1.0,0,0) [26].move(0,1.0,0)
-  layer23 = new Brick.move(-12.0,-12.0,16.2634559673) [25].move(1.0,0,0) [25].move(0,1.0,0)
-  layer24 = new Brick.move(-11.5,-11.5,16.9705627485) [24].move(1.0,0,0) [24].move(0,1.0,0)
-  layer25 = new Brick.move(-11.0,-11.0,17.6776695297) [23].move(1.0,0,0) [23].move(0,1.0,0)
-  layer26 = new Brick.move(-10.5,-10.5,18.3847763109) [22].move(1.0,0,0) [22].move(0,1.0,0)
-  layer27 = new Brick.move(-10.0,-10.0,19.091883092) [21].move(1.0,0,0) [21].move(0,1.0,0)
-  layer28 = new Brick.move(-9.5,-9.5,19.7989898732) [20].move(1.0,0,0) [20].move(0,1.0,0)
-  layer29 = new Brick.move(-9.0,-9.0,20.5060966544) [19].move(1.0,0,0) [19].move(0,1.0,0)
-  layer30 = new Brick.move(-8.5,-8.5,21.2132034356) [18].move(1.0,0,0) [18].move(0,1.0,0)
-  layer31 = new Brick.move(-8.0,-8.0,21.9203102168) [17].move(1.0,0,0) [17].move(0,1.0,0)
-  layer32 = new Brick.move(-7.5,-7.5,22.627416998) [16].move(1.0,0,0) [16].move(0,1.0,0)
-  layer33 = new Brick.move(-7.0,-7.0,23.3345237792) [15].move(1.0,0,0) [15].move(0,1.0,0)
-  layer34 = new Brick.move(-6.5,-6.5,24.0416305603) [14].move(1.0,0,0) [14].move(0,1.0,0)
-  layer35 = new GoldBrick.move(-6.0,-6.0,24.7487373415) [13].move(1.0,0,0) [13].move(0,1.0,0)
-  layer36 = new GoldBrick.move(-5.5,-5.5,25.4558441227) [12].move(1.0,0,0) [12].move(0,1.0,0)
-  layer37 = new GoldBrick.move(-5.0,-5.0,26.1629509039) [11].move(1.0,0,0) [11].move(0,1.0,0)
-  layer38 = new GoldBrick.move(-4.5,-4.5,26.8700576851) [10].move(1.0,0,0) [10].move(0,1.0,0)
-  layer39 = new GoldBrick.move(-4.0,-4.0,27.5771644663) [9].move(1.0,0,0) [9].move(0,1.0,0)
-  layer40 = new GoldBrick.move(-3.5,-3.5,28.2842712475) [8].move(1.0,0,0) [8].move(0,1.0,0)
-  layer41 = new GoldBrick.move(-3.0,-3.0,28.9913780286) [7].move(1.0,0,0) [7].move(0,1.0,0)
-  layer42 = new GoldBrick.move(-2.5,-2.5,29.6984848098) [6].move(1.0,0,0) [6].move(0,1.0,0)
-  layer43 = new GoldBrick.move(-2.0,-2.0,30.405591591) [5].move(1.0,0,0) [5].move(0,1.0,0)
-  layer44 = new GoldBrick.move(-1.5,-1.5,31.1126983722) [4].move(1.0,0,0) [4].move(0,1.0,0)
-  layer45 = new GoldBrick.move(-1.0,-1.0,31.8198051534) [3].move(1.0,0,0) [3].move(0,1.0,0)
-  layer46 = new GoldBrick.move(-0.5,-0.5,32.5269119346) [2].move(1.0,0,0) [2].move(0,1.0,0)
-  layer47 = new GoldBrick.move(0.0,0.0,33.2340187158) [1].move(1.0,0,0) [1].move(0,1.0,0)
-}
-
-
-PyramidMenkaure {
-  layer0 = new ImmobileBrick.move(-9.0,-9.0,0.0) [19].move(1.0,0,0) [19].move(0,1.0,0)
-  layer1 = new Brick.move(-8.5,-8.5,0.707106781187) [18].move(1.0,0,0) [18].move(0,1.0,0)
-  layer2 = new Brick.move(-8.0,-8.0,1.41421356237) [17].move(1.0,0,0) [17].move(0,1.0,0)
-  layer3 = new Brick.move(-7.5,-7.5,2.12132034356) [16].move(1.0,0,0) [16].move(0,1.0,0)
-  layer4 = new Brick.move(-7.0,-7.0,2.82842712475) [15].move(1.0,0,0) [15].move(0,1.0,0)
-  layer5 = new Brick.move(-6.5,-6.5,3.53553390593) [14].move(1.0,0,0) [14].move(0,1.0,0)
-  layer6 = new Brick.move(-6.0,-6.0,4.24264068712) [13].move(1.0,0,0) [13].move(0,1.0,0)
-  layer7 = new Brick.move(-5.5,-5.5,4.94974746831) [12].move(1.0,0,0) [12].move(0,1.0,0)
-  layer8 = new Brick.move(-5.0,-5.0,5.65685424949) [11].move(1.0,0,0) [11].move(0,1.0,0)
-  layer9 = new Brick.move(-4.5,-4.5,6.36396103068) [10].move(1.0,0,0) [10].move(0,1.0,0)
-  layer10 = new Brick.move(-4.0,-4.0,7.07106781187) [9].move(1.0,0,0) [9].move(0,1.0,0)
-  layer11 = new Brick.move(-3.5,-3.5,7.77817459305) [8].move(1.0,0,0) [8].move(0,1.0,0)
-  layer12 = new Brick.move(-3.0,-3.0,8.48528137424) [7].move(1.0,0,0) [7].move(0,1.0,0)
-  layer13 = new Brick.move(-2.5,-2.5,9.19238815543) [6].move(1.0,0,0) [6].move(0,1.0,0)
-  layer14 = new Brick.move(-2.0,-2.0,9.89949493661) [5].move(1.0,0,0) [5].move(0,1.0,0)
-  layer15 = new Brick.move(-1.5,-1.5,10.6066017178) [4].move(1.0,0,0) [4].move(0,1.0,0)
-  layer16 = new Brick.move(-1.0,-1.0,11.313708499) [3].move(1.0,0,0) [3].move(0,1.0,0)
-  layer17 = new Brick.move(-0.5,-0.5,12.0208152802) [2].move(1.0,0,0) [2].move(0,1.0,0)
-  layer18 = new Brick.move(0.0,0.0,12.7279220614) [1].move(1.0,0,0) [1].move(0,1.0,0)
-}
-
-PyramidQueens1 {
-  layer0 = new ImmobileBrick.move(-3.5,-3.5,0.0) [8].move(1.0,0,0) [8].move(0,1.0,0)
-  layer1 = new ImmobileBrick.move(-3.0,-3.0,0.707106781187) [7].move(1.0,0,0) [7].move(0,1.0,0)
-  layer2 = new ImmobileBrick.move(-2.0,-2.0,1.707106781187) [5].move(1.0,0,0) [5].move(0,1.0,0)
-  layer3 = new Brick.move(-1.5,-1.5,2.41421356237) [4].move(1.0,0,0) [4].move(0,1.0,0)
-  layer4 = new Brick.move(-0.5,-0.5,3.41421356237) [2].move(1.0,0,0) [2].move(0,1.0,0)
-  layer5 = new Brick.move(0.0,0.0,4.12132034356) [1].move(1.0,0,0) [1].move(0,1.0,0)
-}
-
-PyramidQueens2 {
-  layer0 = new ImmobileBrick.move(-3.5,-3.5,0.0) [8].move(1.0,0,0) [8].move(0,1.0,0)
-  layer1 = new ImmobileBrick.move(-3.0,-3.0,0.707106781187) [7].move(1.0,0,0) [7].move(0,1.0,0)
-  layer2 = new ImmobileBrick.move(-2.0,-2.0,1.707106781187) [5].move(1.0,0,0) [5].move(0,1.0,0)
-  layer3 = new Brick.move(-1.5,-1.5,2.41421356237) [4].move(1.0,0,0) [4].move(0,1.0,0)
-  layer4 = new Brick.move(-0.5,-0.5,3.41421356237) [2].move(1.0,0,0) [2].move(0,1.0,0)
-  layer5 = new Brick.move(0.0,0.0,4.12132034356) [1].move(1.0,0,0) [1].move(0,1.0,0)
-}
-
-PyramidQueens3 {
-  layer0 = new ImmobileBrick.move(-3.5,-3.5,0.0) [8].move(1.0,0,0) [8].move(0,1.0,0)
-  layer1 = new Brick.move(-3.0,-3.0,0.707106781187) [7].move(1.0,0,0) [7].move(0,1.0,0)
-  layer2 = new Brick.move(-2.5,-2.5,1.41421356237) [6].move(1.0,0,0) [6].move(0,1.0,0)
-  layer3 = new Brick.move(-2.0,-2.0,2.12132034356) [5].move(1.0,0,0) [5].move(0,1.0,0)
-  layer4 = new Brick.move(-1.5,-1.5,2.82842712475) [4].move(1.0,0,0) [4].move(0,1.0,0)
-  layer5 = new Brick.move(-1.0,-1.0,3.53553390593) [3].move(1.0,0,0) [3].move(0,1.0,0)
-  layer6 = new Brick.move(-0.5,-0.5,4.24264068712) [2].move(1.0,0,0) [2].move(0,1.0,0)
-  layer7 = new Brick.move(0.0,0.0,4.94974746831) [1].move(1.0,0,0) [1].move(0,1.0,0)
-}
-
-
-
-
-# "ImmobileBrick"s are identical to "Brick"s,
-# except that they have a different atom type.
-# We can define groups based on atom type 
-# and apply fixes to them.
-
-ImmobileBrick {
-
-  # atomID molID atomType charge  x  y  z
-  write("Data Atoms") {
-    $atom  $mol  @atom     0.0  0.0 0.0 0.0
-  }
-
-  write_once("Data Masses") {
-    @atom 1.0
-  }
-
-  write_once("In Settings") {
-    #     U(r) = 4*epsilon_ij*((sigma_ij/r)^12 - (sigma_ij/r)^6)
-    #
-    #            i     j                 eps sig
-    pair_coeff @atom @atom    lj/cut     1.0 0.8908987181403393
-  }
-
-  write_once("In Settings") {
-    group gImmobile type @atom  
-    # (Atoms of this type belong to the "gImmobile" group)
-  }
-
-  write_once("In Init") {
-    atom_style   full
-    units        lj
-    pair_style   hybrid lj/cut 1.0
-  }
-}
-
-
-
-GoldBrick {
-
-  # atomID molID atomType charge  x  y  z
-  write("Data Atoms") {
-    $atom  $mol  @atom     0.0  0.0 0.0 0.0
-  }
-
-  write_once("Data Masses") {
-    @atom 1.0
-  }
-
-  write_once("In Settings") {
-    #     U(r) = 4*epsilon_ij*((sigma_ij/r)^12 - (sigma_ij/r)^6)
-    #
-    #            i     j                 eps sig
-    pair_coeff @atom @atom    lj/cut     1.0 0.8908987181403393
-  }
-
-  write_once("In Settings") {
-    group gMobile type @atom  
-    # (Atoms of this type belong to the "gMobile" group)
-  }
-
-  write_once("In Init") {
-    atom_style   full
-    units        lj
-    pair_style   lj/cut 1.0
-  }
-}
-
diff --git a/tools/moltemplate/examples/silly/pyramids_vs_gravity/moltemplate_files/system.lt b/tools/moltemplate/examples/silly/pyramids_vs_gravity/moltemplate_files/system.lt
deleted file mode 100644
index 0c9c50ae9b..0000000000
--- a/tools/moltemplate/examples/silly/pyramids_vs_gravity/moltemplate_files/system.lt
+++ /dev/null
@@ -1,80 +0,0 @@
-# Description.
-# This is a simulation of pyramid-like objects made of particles stacked 
-# and arranged like cannon-balls, or fruit-stands.  Ordinarilly, the stack 
-# does not collapse because the particles at the ground layer are immobilized.
-# However given an initial perterbation the pyramids collapse in an avalanche.
-# (This can happen, for example when you do not minimize the system beforehand.)
-# The particles roll down the pyramid and bounce off the "ground". The bouncing
-# is due to a repulsive external force which is added artificially.
-# (See the "run.in" file.)  The simulation looks weird without something 
-# to bounce off of.  So I added a graphene surface at the bottom as scenery. 
-# The ground does not serve any purpose except to look pretty.
-#
-# (Because there is no damping, I suspect that the distribution of heights of 
-#  the particles in a small area should approach the Boltzmann distribution, 
-#  if you run the simulation long enough.)
-
-
-# ----------------- Pyramids: -----------------
-
-import "pyramids.lt"
-
-# Move the pyramids into their locations in Giza (approximate)
-
-pyramidKhufu    = new    PyramidKhufu.move(210, 215, 1)
-pyramidKhafre   = new   PyramidKhafre.move(150, 150, 1)
-pyramidMenkaure = new PyramidMenkaure.move(105, 082, 1)
-PyramidQueens1  = new  PyramidQueens1.move(089, 059, 1)
-PyramidQueens2  = new  PyramidQueens2.move(100, 059, 1)
-PyramidQueens3  = new  PyramidQueens3.move(111, 059, 1)
-
-
-# --------------- Scenery: --------------------
-
-import "graphene_wall.lt"
-
-graphene_wall = new GrapheneWall
-
-write_once("In Settings") {
-  # Turn off all interactions with the graphene atoms by setting epsilon to 0.
-  # (We will use a different repulsive barrier to represent the ground instead.)
-  #  These atoms are just "for show".                     epsilon     sigma
-  pair_coeff  @atom:Graphene/C @atom:Graphene/C  lj/cut   0.00000     3.407
-
-  # Optional: Add the graphene atoms to the "gImmobile" group. Later freeze them
-  group gImmobile type @atom:Graphene/C
-}
-
-# Unfortunately, the ground still looks kind of ugly because moltemplate does
-# not yet know how to automatically connect nearby carbon atoms with C-C bonds 
-# (based on distance).  (As of 2013-4-29, moltemplate is not good at 
-# generating crystalline objects containing explicit bonds.)  
-# If you want bonds between atoms, use VMD's "carbon-nanotube-builder plugin"
-# (which creates data files with bonds) and then merge the two data files 
-# manually later.  (This is not done here.)
-
-
-# -------- override earlier settings ----------
-
-write_once("In Init") {
-  # Override any earlier style settings
-  atom_style      full
-  units           lj
-  pair_style      hybrid lj/cut 1.0
-  bond_style      none
-  angle_style     none
-  dihedral_style  none
-  improper_style  none
-  pair_modify     mix arithmetic
-  special_bonds   lj 0.0 0.0 0.0
-}
-
-# ------------ boundary conditions ------------
-
-write_once("Data Boundary") {
-  -1.842033 398.493813              xlo xhi
-  -0.708994 399.167013              ylo yhi
-   0.0             400.0            zlo zhi
-}
-# ---------------------------------------------
-
diff --git a/tools/moltemplate/examples/silly/pyramids_vs_gravity/run.in b/tools/moltemplate/examples/silly/pyramids_vs_gravity/run.in
deleted file mode 100644
index 4feec9ff4e..0000000000
--- a/tools/moltemplate/examples/silly/pyramids_vs_gravity/run.in
+++ /dev/null
@@ -1,64 +0,0 @@
-# -- Init Section --
-
-include system.in.init
-boundary p p f
-
-# -- Atom Definition Section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-
-timestep        0.0025
-dump            1 all custom 200 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-thermo_style    custom step temp pe etotal
-thermo          100  # time interval for printing out "thermo" data
-
-# ---- Set up the physical environment ----
-
-# Add gravity:
-fix fxGrav gMobile gravity 0.05 vector 0 0 -1 
-
-# Create a "ground" surface.
-# This is a repulsive "wall" which particles can bounce off of:
-
-fix fxWall gMobile wall/lj126 zlo EDGE 1.0 0.8908987181403393 1.0
-
-
-# ---- Evolve the system: ----
-
-# Evolve the (mobile) atoms using ordinary Newton's laws (NVE)
-
-fix fxNVE  gMobile nve
-
-
-#  IF YOU WANT TO ADD DAMPING, THEN UNCOMMENT THE NEXT LINE:
-#fix fxLan  gMobile langevin 0.001 0.001 10000.0 48279
-#  To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve"
-#  (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
-#  This was not tested.
-
-# For efficient simulation in parallel, try using "fix balance":
-# (This will adjust the spatial decomposition as the distribution of
-#  particles changes over time.)
-
-fix fxBalance gMobile balance 1000 xy 20 1.3
-
-# Optional: Improve efficiency by omitting the calcuation of interactions 
-# between immobile atoms:
-
-neigh_modify exclude group gImmobile gImmobile
-
-
-restart         50000  restart_nvt
-
-run		200000
-
-write_restart  system_after_nvt.rst
-
diff --git a/tools/moltemplate/examples/silly/sierpinski/README.TXT b/tools/moltemplate/examples/silly/sierpinski/README.TXT
deleted file mode 100644
index 6bc152b186..0000000000
--- a/tools/moltemplate/examples/silly/sierpinski/README.TXT
+++ /dev/null
@@ -1,45 +0,0 @@
-NOTE: This example requires the "Al99.eam.alloy" file.
-      (It was not included in this directory because if its large size.)
-      As of 2012-11, I was able to obtain it here:
-      http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy
-      Copy it to the directory containing this README file.
-------------------------------------------------------------------------
-3D fractal test
-
-Moltemplate is useful for building larger molecular structures from 
-smaller pieces.  Although this simulation is of no scientific value, thiss 
-example illustrates how to build large (many-level) heirarchical objects 
-(Serpinski cubes) using moltemplate.  (This is also called a "Menger Sponge".)
-
-The files in this directory demonstrate a way to build a periodic lattice of 
-3-dimensional Serpinski-cubes (with 3 levels of recursive self-similarity).
-
-In this example, the basic indivisible units are 4-atoms of Aluminum 
-(arranged in a cubic FCC unit-cell for bulk Aluminum).
-This was an arbitrary choice.  The resulting construct is not stable.
-(But it makes pretty movies while collapsing.)
-
-To understand what is going on with this example, look at this file:
-
-./moltemplate_files/elegant_inefficient_version/serpinski_cubes.lt
-
-(This approach uses too much memory to be practical for large simulaions.
-The version I actually use is here: ./moltemplate_files/serpinski_cubes.lt)
-
-  --- To build the system ---
-
-Carry out the instructions in README_setup.sh,
-to generate the LAMMPS DATA file and input scripts you need:
-system.data, system.in.init, system.in.settings.
-(The run.in script contains references to these files.)
-
-  --- To run LAMMPS, try a command like: ---
-
-lmp_linux -i run.in
-
-    or (if you have mpi installed)
-
-mpirun -np 4 lmp_linux -i run.in
-
-This will create an ordinary LAMMPS dump file you can visualize with VMD
-traj.lammpstrj    (See README_visualize.txt)
diff --git a/tools/moltemplate/examples/silly/sierpinski/README_setup.sh b/tools/moltemplate/examples/silly/sierpinski/README_setup.sh
deleted file mode 100755
index 2af3d7372c..0000000000
--- a/tools/moltemplate/examples/silly/sierpinski/README_setup.sh
+++ /dev/null
@@ -1,29 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh -atomstyle full system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # We will also need the "Al99.eam.alloy" file:
-  #cp -f Al99.eam.alloy ../
-  # This file was downloaded from:
-  # http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy
-
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/silly/sierpinski/README_visualize.txt b/tools/moltemplate/examples/silly/sierpinski/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/silly/sierpinski/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/silly/sierpinski/images/AlCell_LR.jpg b/tools/moltemplate/examples/silly/sierpinski/images/AlCell_LR.jpg
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diff --git a/tools/moltemplate/examples/silly/sierpinski/moltemplate_files/al_cell.lt b/tools/moltemplate/examples/silly/sierpinski/moltemplate_files/al_cell.lt
deleted file mode 100644
index 3054a45e01..0000000000
--- a/tools/moltemplate/examples/silly/sierpinski/moltemplate_files/al_cell.lt
+++ /dev/null
@@ -1,64 +0,0 @@
-# "AlCell" defines the 4-atom FCC unit cell 
-# of Aluminum (with a 4.05 angstrom spacing)
-
-AlCell {
-
-  # AtomID  MolID(IGNORE!) AtomType Charge   X    Y     Z
-
-  write("Data Atoms") {
-    $atom:AlC  $mol:...  @atom:Al    0.0   0.000 0.000 0.000
-    $atom:AlX  $mol:...  @atom:Al    0.0   0.000 2.025 2.025
-    $atom:AlY  $mol:...  @atom:Al    0.0   2.025 0.000 2.025
-    $atom:AlZ  $mol:...  @atom:Al    0.0   2.025 2.025 0.000
-  }
-
-  write_once("In Init") {
-    units        metal
-    atom_style   full      # <- Requires each atom has a MolID and Charge.
-                           #    This is not necessary.  (Why use "full"?
-                           #    The "full" atom style is useful if you want to
-                           #    mix the aluminum with other molecules later.
-                           #    Otherwise, just use "atom_style atomic", and
-                           #    and remove the 2nd and 4th columns above.)
-    pair_style	 eam/alloy
-  }
-
-  write_once("In Settings") {
-    pair_coeff   * * Al99.eam.alloy Al
-  }
-
-  write_once("Data Masses") {
-    @atom:Al 27.0
-  }
-
-}  # AlCell
-
-
-
-
-
-# Here is an alternate way to define AlCell 
-# using "scale(4.05)" to select the lattice spacing:
-#
-#FccCell {
-#  write("Data Atoms") {
-#    $atom:AlC $mol:... @atom:Al  0.0  0.0 0.0 0.0
-#    $atom:AlX $mol:... @atom:Al  0.0  0.0 0.5 0.5
-#    $atom:AlY $mol:... @atom:Al  0.0  0.5 0.0 0.5
-#    $atom:AyZ $mol:... @atom:Al  0.0  0.5 0.5 0.0
-#  }
-#  write_once("Data Masses") {
-#    @atom:Al 27.0
-#  }
-#  write_once("In Init") {
-#    units        metal
-#    atom_style   full
-#    pair_style	 eam/alloy
-#  }
-#  write_once("In Settings") {
-#    pair_coeff   * * Al99.eam.alloy Al
-#  }
-#} 
-#
-#AlCell = FccCell.scale(4.05)
-#
diff --git a/tools/moltemplate/examples/silly/sierpinski/moltemplate_files/elegant_inefficient_version/al_cell.lt b/tools/moltemplate/examples/silly/sierpinski/moltemplate_files/elegant_inefficient_version/al_cell.lt
deleted file mode 100644
index 3054a45e01..0000000000
--- a/tools/moltemplate/examples/silly/sierpinski/moltemplate_files/elegant_inefficient_version/al_cell.lt
+++ /dev/null
@@ -1,64 +0,0 @@
-# "AlCell" defines the 4-atom FCC unit cell 
-# of Aluminum (with a 4.05 angstrom spacing)
-
-AlCell {
-
-  # AtomID  MolID(IGNORE!) AtomType Charge   X    Y     Z
-
-  write("Data Atoms") {
-    $atom:AlC  $mol:...  @atom:Al    0.0   0.000 0.000 0.000
-    $atom:AlX  $mol:...  @atom:Al    0.0   0.000 2.025 2.025
-    $atom:AlY  $mol:...  @atom:Al    0.0   2.025 0.000 2.025
-    $atom:AlZ  $mol:...  @atom:Al    0.0   2.025 2.025 0.000
-  }
-
-  write_once("In Init") {
-    units        metal
-    atom_style   full      # <- Requires each atom has a MolID and Charge.
-                           #    This is not necessary.  (Why use "full"?
-                           #    The "full" atom style is useful if you want to
-                           #    mix the aluminum with other molecules later.
-                           #    Otherwise, just use "atom_style atomic", and
-                           #    and remove the 2nd and 4th columns above.)
-    pair_style	 eam/alloy
-  }
-
-  write_once("In Settings") {
-    pair_coeff   * * Al99.eam.alloy Al
-  }
-
-  write_once("Data Masses") {
-    @atom:Al 27.0
-  }
-
-}  # AlCell
-
-
-
-
-
-# Here is an alternate way to define AlCell 
-# using "scale(4.05)" to select the lattice spacing:
-#
-#FccCell {
-#  write("Data Atoms") {
-#    $atom:AlC $mol:... @atom:Al  0.0  0.0 0.0 0.0
-#    $atom:AlX $mol:... @atom:Al  0.0  0.0 0.5 0.5
-#    $atom:AlY $mol:... @atom:Al  0.0  0.5 0.0 0.5
-#    $atom:AyZ $mol:... @atom:Al  0.0  0.5 0.5 0.0
-#  }
-#  write_once("Data Masses") {
-#    @atom:Al 27.0
-#  }
-#  write_once("In Init") {
-#    units        metal
-#    atom_style   full
-#    pair_style	 eam/alloy
-#  }
-#  write_once("In Settings") {
-#    pair_coeff   * * Al99.eam.alloy Al
-#  }
-#} 
-#
-#AlCell = FccCell.scale(4.05)
-#
diff --git a/tools/moltemplate/examples/silly/sierpinski/moltemplate_files/elegant_inefficient_version/sierpinski_cubes.lt b/tools/moltemplate/examples/silly/sierpinski/moltemplate_files/elegant_inefficient_version/sierpinski_cubes.lt
deleted file mode 100644
index 28c2d5ea24..0000000000
--- a/tools/moltemplate/examples/silly/sierpinski/moltemplate_files/elegant_inefficient_version/sierpinski_cubes.lt
+++ /dev/null
@@ -1,34 +0,0 @@
-import "al_cell.lt"   # <- defines the 4-atom "AlCell" FCC Aluminum unit cell
-
-# This approach uses the "delete" command.
-# It works and it is elegant, but because the majority of atoms will be 
-# deleted, (and because memory is allocated for all atoms, including 
-# deleted atoms) this approach is not very memory efficient.
-
-SierpinskiCubeLvl1 {
-  cells = new AlCell [3].move(0.00, 0.00, 4.05)
-                     [3].move(0.00, 4.05, 0.00)
-                     [3].move(4.05, 0.00, 0.00)
-  delete cells[*][1][1]
-  delete cells[1][*][1]
-  delete cells[1][1][*]
-}
-
-SierpinskiCubeLvl2 {
-  cells = new SierpinskiCubeLvl1 [3].move(0.00, 0.00, 12.15)
-                                 [3].move(0.00, 12.15, 0.00)
-                                 [3].move(12.15, 0.00, 0.00)
-  delete cells[*][1][1]
-  delete cells[1][*][1]
-  delete cells[1][1][*]
-}
-
-SierpinskiCubeLvl3 {
-  cells = new SierpinskiCubeLvl2 [3].move(0.00, 0.00, 36.45)
-                                 [3].move(0.00, 36.45, 0.00)
-                                 [3].move(36.45, 0.00, 0.00)
-  delete cells[*][1][1]
-  delete cells[1][*][1]
-  delete cells[1][1][*]
-}
-
diff --git a/tools/moltemplate/examples/silly/sierpinski/moltemplate_files/elegant_inefficient_version/system.lt b/tools/moltemplate/examples/silly/sierpinski/moltemplate_files/elegant_inefficient_version/system.lt
deleted file mode 100644
index b14929e986..0000000000
--- a/tools/moltemplate/examples/silly/sierpinski/moltemplate_files/elegant_inefficient_version/system.lt
+++ /dev/null
@@ -1,34 +0,0 @@
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  72.9   xlo xhi
-   0.0  72.9   ylo yhi
-   0.0  72.9   zlo zhi
-}
-
-import "sierpinski_cubes.lt"
-
-cells = new SierpinskiCubeLvl2 [2].move(0.00, 0.00, 36.45)
-                               [2].move(0.00, 36.45, 0.00)
-                               [2].move(36.45, 0.00, 0.00)
-delete cells[*][1][1]
-delete cells[1][*][1]
-delete cells[1][1][*]
-
-
-
-
-
-
-
-
-
-
-
-
-################################################################
-# The next command is not necessary:
-#
- create_var { $mol } # <-This forces all of the Al atoms in the crystal
-#                     #   to share the same molecule ID number.
-#                     #   Molecule ID numbers are not necessary.  Ignore this.
-#
diff --git a/tools/moltemplate/examples/silly/sierpinski/moltemplate_files/sierpinski_cubes.lt b/tools/moltemplate/examples/silly/sierpinski/moltemplate_files/sierpinski_cubes.lt
deleted file mode 100644
index d45a8331b1..0000000000
--- a/tools/moltemplate/examples/silly/sierpinski/moltemplate_files/sierpinski_cubes.lt
+++ /dev/null
@@ -1,66 +0,0 @@
-import "al_cell.lt"   # <- defines the 4-atom "AlCell" FCC Aluminum unit cell
-
-# A Sierpinski cube resembles a 3x3x3 Rubik's-cube-like object with the smaller
-# cube in each central face (and in the interior) removed. There are 3x3x3-7=20 
-# remaining sub-cubes.  Each of these 20 sub-cubes is a smaller SierpinskiCube.
-# To build a SierpinskiCube, you can list all 20 sub-cubes, or you can fill a 
-# 3x3x3 cube with sub-cubes and delete the interior sub-cubes. (The later
-# approach is used in file "elegant_inefficient_version/sierpinski_cubes.lt")
-
-
-
-SierpinskiCubeLvl1 {
-  # Again, a Sierpinski-cube is constructed of 20 smaller cube-shaped objects.
-  # Here, the small cube-shaped objects are "AlCells" (defined in "al_cell.lt").
-  # I could list out the positions of all 20 AlCells, (and this would be clearer
-  # for the reader).  However instead I built it from a combination of
-  # two-dimensional and three-dimensional arrays of AlCells (explained below).
-
-  # The next command creates 4 AlCells at: (0, 4.05, 0.0), (8.1, 4.05, 0.0),
-  #                                        (0, 4.05, 8.1), (8.1, 4.05, 8.1)
-
-  cells_xz = new AlCell.move(0.00, 4.05, 0.00) [2].move(8.10, 0.0, 0.0 )
-                                               [2].move(0.0,  0.0, 8.10)
-
-  # The next command creates 4 AlCells at: (4.05, 0, 0.0), (4.05, 8.1, 0.0),
-  #                                        (4.05, 0, 8.1), (4.05, 8.1, 8.1)
-
-  cells_yz = new AlCell.move(4.05, 0.00, 0.00) [2].move(0.0, 8.10, 0.0 )
-                                               [2].move(0.0,  0.0, 8.10)
-
-  # The next command creates 12 AlCells (2x2x3) at:
-  # (0.0, 0.0, 0.0), (0.0, 0.0, 4.05), (0.0, 0.0, 8.1)
-  # (0.0, 8.1, 0.0), (0.0, 8.1, 4.05), (0.0, 8.1, 8.1)
-  # (8.1, 8.1, 0.0), (8.1, 8.1, 4.05), (8.1, 8.1, 8.1)
-
-  cells_z  = new AlCell [2].move(8.10, 0.00, 0.00)
-                        [2].move(0.00, 8.10, 0.00)
-                        [3].move(0.00, 0.00, 4.05)
-}
-
-
-
-SierpinskiCubeLvl2 {
-  # Identical arrangement to SierpinskiCube1 (with 3x larger length scales)
-  cells_xz= new SierpinskiCubeLvl1.move(0.0,12.15,0.0) [2].move(24.3, 0.0, 0.0 )
-                                                       [2].move(0.0,  0.0, 24.3)
-  cells_yz= new SierpinskiCubeLvl1.move(12.15,0.0,0.0) [2].move(0.0, 24.3, 0.0 )
-                                                       [2].move(0.0,  0.0, 24.3)
-  cells_z = new SierpinskiCubeLvl1 [2].move(24.3, 0.00, 0.00)
-                                [2].move(0.00, 24.3, 0.00)
-                                [3].move(0.00, 0.00, 12.15)
-}
-
-
-
-SierpinskiCubeLvl3 {
-  # Identical arrangement to SierpinskiCube2 (with 3x larger length scales)
-  cells_xz= new SierpinskiCubeLvl2.move(0.0,36.45,0.0) [2].move(72.9, 0.0, 0.0 )
-                                                       [2].move(0.0,  0.0, 72.9)
-  cells_yz= new SierpinskiCubeLvl2.move(36.45,0.0,0.0) [2].move(0.0, 72.9, 0.0 )
-                                                       [2].move(0.0,  0.0, 72.9)
-  cells_z = new SierpinskiCubeLvl2 [2].move(72.9, 0.00, 0.00)
-                                   [2].move(0.00, 72.9, 0.00)
-                                   [3].move(0.00, 0.00, 36.45)
-}
-
diff --git a/tools/moltemplate/examples/silly/sierpinski/moltemplate_files/system.lt b/tools/moltemplate/examples/silly/sierpinski/moltemplate_files/system.lt
deleted file mode 100644
index b226b77eed..0000000000
--- a/tools/moltemplate/examples/silly/sierpinski/moltemplate_files/system.lt
+++ /dev/null
@@ -1,36 +0,0 @@
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  218.7   xlo xhi
-   0.0  218.7   ylo yhi
-   0.0  218.7   zlo zhi
-}
-
-import "sierpinski_cubes.lt"
-
-cells_xyz = new SierpinskiCubeLvl3.move(0.0000, 0.0000, 0.0000)
-cells_Xyz = new SierpinskiCubeLvl3.move(109.35, 0.0000, 0.0000)
-cells_xYz = new SierpinskiCubeLvl3.move(0.0000, 109.35, 0.0000)
-cells_xyZ = new SierpinskiCubeLvl3.move(0.0000, 0.0000, 109.35)
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-################################################################
-# The next command is not necessary:
-#
- create_var { $mol } # <-This forces all of the Al atoms in the crystal
-#                     #   to share the same molecule ID number.
-#                     #   Molecule ID numbers are not necessary.  Ignore this.
-#
diff --git a/tools/moltemplate/examples/silly/sierpinski/run.in b/tools/moltemplate/examples/silly/sierpinski/run.in
deleted file mode 100644
index 6b9ad17e6e..0000000000
--- a/tools/moltemplate/examples/silly/sierpinski/run.in
+++ /dev/null
@@ -1,38 +0,0 @@
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       system.data
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-#
-# Some of the run-settings below were stolen from:
-# 
-# http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression
-
-# EQUILIBRATION
-reset_timestep	0
-timestep 0.001
-velocity all create 300 12345 mom yes rot no
-fix 1 all npt temp 300 300 1 iso 0 0 1 drag 1 
-
-# Output files
-thermo 	100
-thermo_style	custom step ke pe press
-dump            dCoords all custom 100 traj.lammpstrj id type x y z ix iy iz
-
-run             20000
-
-# Run for at least 10 picosecond (assuming 1 fs timestep)
-run 10000
-
-
-######################################
-# SIMULATION DONE
-print "All done"
diff --git a/tools/moltemplate/moltemplate_manual.pdf b/tools/moltemplate/moltemplate_manual.pdf
deleted file mode 100644
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diff --git a/tools/moltemplate/src/bonds_by_type.py b/tools/moltemplate/src/bonds_by_type.py
deleted file mode 100755
index 1c85eddc4f..0000000000
--- a/tools/moltemplate/src/bonds_by_type.py
+++ /dev/null
@@ -1,379 +0,0 @@
-#!/usr/bin/env python
-
-# Author: Andrew Jewett (jewett.aij at g mail)
-#         http://www.chem.ucsb.edu/~sheagroup
-# License: 3-clause BSD License  (See LICENSE.TXT)
-# Copyright (c) 2011, Regents of the University of California
-# All rights reserved.
-
-"""
-    bonds_by_type.py reads a LAMMPS data file (or an excerpt of a LAMMPS)
-    data file containing bonded many-body interactions by atom type
-    (and bond type), and generates a list of additional interactions
-    in LAMMPS format consistent with those type (to the standard out).
-
-    Typical Usage:
-
-    bonds_by_type.py -atoms atoms.data \\
-                     -bonds bonds.data \\
-                     -bondsbytype bonds_by_type.data \\
-                     > new_bonds.data
-
-"""
-
-#                     -bonds-ids-atom-pairs bonds_ids_atom_pairs.data \\
-
-import sys
-#from extract_lammps_data import *
-#from nbody_by_type_lib import GenInteractions_str
-import ttree_lex
-#from ttree_lex import *
-from lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid
-
-
-
-def LookupBondTypes(bond_types,
-                    bond_ids,
-                    bond_pairs,
-                    lines_atoms,
-                    lines_bonds,
-                    lines_bondsbytype,
-                    atom_style,
-                    section_name,
-                    prefix='',
-                    suffix='',
-                    bond_ids_offset=0):
-                    #report_progress = False):
-    """
-    LookupBondTypes() looks up bond types.
-
-    Output:
-    ...It looks up the corresponding type of each bond and store it in the 
-       "bond_types" list.  (If the bond_ids were not specified by the user, 
-       generate them and store them in the bond_ids list.)
-
-
-    Input (continued):
-       This function requires:
-    ...a list of bonded pairs of atoms
-        stored in the lines_bonds variable (from the "Data Bond List"
-                                       or "Data Bonds AtomId AtomId" sections)
-    ...and a list of atom types
-        stored in the lines_atoms variable (from the "Data Atoms" section)
-    ...and a list of bond-types-as-a-function-of-atom-types
-        stored in the lines_bondsbytype (from the "Data Bonds By Type" section)
-
-    Generated bond_ids (if applicable) are of the form 
-      prefix + str(number) + suffix
-        (where "number" begins at bond_ids_offset+1)
-
-    """
-
-    column_names = AtomStyle2ColNames(atom_style)
-    i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names)
-
-    atomids = []
-    atomtypes = []
-    atomids2types = {}
-
-    for iv in range(0, len(lines_atoms)):
-        line = lines_atoms[iv].strip()
-        if '#' in line:
-            icomment = line.find('#')
-            line = (line[:icomment]).strip()
-        if len(line) > 0:
-            tokens = ttree_lex.SplitQuotedString(line)
-            if ((len(tokens) <= i_atomid) or (len(tokens) <= i_atomtype)):
-                sys.stderr.write("\""+line+"\"\n")
-                raise(ttree_lex.InputError('Error not enough columns on line '+str(iv+1)+' of \"Atoms\" section.'))
-            tokens = ttree_lex.SplitQuotedString(line)
-            atomid = ttree_lex.EscCharStrToChar(tokens[i_atomid])
-            atomids.append(atomid)
-            atomtype = ttree_lex.EscCharStrToChar(tokens[i_atomtype])
-            atomtypes.append(atomtype)
-            atomids2types[atomid] = atomtype
-
-
-    assert(isinstance(bond_ids, list))
-    assert(isinstance(bond_types, list))
-    assert(isinstance(bond_pairs, list))
-    del bond_ids[:]
-    del bond_types[:]
-    del bond_pairs[:]
-
-    for ie in range(0, len(lines_bonds)):
-
-        line = lines_bonds[ie].strip()
-        if '#' in line:
-            icomment = line.find('#')
-            line = (line[:icomment]).strip()
-
-        if len(line) == 0:
-            continue
-
-        tokens = ttree_lex.SplitQuotedString(line)
-
-        if section_name == "Data Bonds AtomId AtomId":
-            if len(tokens) == 2:
-                bondid_n = bond_ids_offset + len(bond_ids) + 1
-                bond_ids.append(prefix+str(bondid_n)+suffix)
-                bond_pairs.append( (ttree_lex.EscCharStrToChar(tokens[0]),
-                                        ttree_lex.EscCharStrToChar(tokens[1])) )
-            else:
-                raise(ttree_lex.InputError('Incorrect number of columns on line '+str(ie+1)+' of \"'+section_name+'\" section.'))
-
-        elif section_name == "Data Bond List":
-            if len(tokens) == 3:
-                bond_ids.append(ttree_lex.EscCharStrToChar(tokens[0]))
-                bond_pairs.append( (ttree_lex.EscCharStrToChar(tokens[1]),
-                                    ttree_lex.EscCharStrToChar(tokens[2])) )
-            else:
-                raise(ttree_lex.InputError('Incorrect number of columns on line '+str(ie+1)+' of \"'+section_name+'\" section.'))
-
-        #elif section_name == "Data Bonds BondType AtomId AtomId":
-        #    if len(tokens) == 3:
-        #        bondid_n = bond_ids_offset + len(bond_ids) + 1
-        #        bond_ids.append(prefix+str(bondid_n)+suffix)
-        #        bond_types.append(ttree_lex.EscCharStrToChar(tokens[0]))
-        #        bond_pairs.append( (ttree_lex.EscCharStrToChar(tokens[1]),
-        #                            ttree_lex.EscCharStrToChar(tokens[2])) )
-        #    else:
-        #        raise(ttree_lex.InputError('Incorrect number of columns on line '+str(ie+1)+' of \"'+section_name+'\" section.'))
-
-        else:
-            raise(ttree_lex.InputError('Internal Error ('+g_program_name+'): Unknown section name: \"'+section_name+'\"'))
-
-
-    assert(len(bond_types) == 0)
-    typepattern_to_coefftypes = []
-
-    for i in range(0, len(lines_bondsbytype)):
-        line = lines_bondsbytype[i].strip()
-        if '#' in line:
-            icomment = line.find('#')
-            line = (line[:icomment]).strip()
-        if len(line) > 0:
-            tokens = ttree_lex.SplitQuotedString(line)
-
-            if (len(tokens) != 3):
-                raise(ttree_lex.InputError('Error: Wrong number of columns in the \"Bonds By Type\" section of data file.\n'
-                                 'Offending line:\n'+
-                                 '\"'+line+'\"\n'
-                                 'Expected 3 columns\n'))
-
-            coefftype = ttree_lex.EscCharStrToChar(tokens[0])
-            typepattern = []
-
-            for typestr in tokens[1:]:
-                if ((len(typestr) >= 2) and 
-                    (typestr[0] == '/') and (typestr[-1] == '/')):
-                    regex_str = typestr[1:-1]
-                    typepattern.append( re.compile(regex_str) )
-                else:
-                    typepattern.append(ttree_lex.EscCharStrToChar(typestr))
-
-            typepattern_to_coefftypes.append([typepattern, coefftype])
-            
-
-
-    assert(len(bond_ids) == len(bond_pairs))
-
-    for ie in range(0,len(bond_ids)):
-        bond_types.append(None)
-
-    for ie in range(0, len(bond_ids)):
-        bondid = bond_ids[ie]
-        (atomid1, atomid2) = bond_pairs[ie]
-
-        #for n in range(0, len(typepattern_to_coefftypes)):
-        for typepattern, coefftype in typepattern_to_coefftypes:
-
-            if atomid1 not in atomids2types:
-                raise ttree_lex.InputError('Error: atom \"'+atomid1+'\" not defined in \"Data Atoms\".\n'
-                                           '       This usually happens when the user mistypes one of the names of the\n'
-                                           '       $atoms in either a \"Data Atoms\" or \"Data Bond List\" section.\n'
-                                           '       To find out where the mistake occured, search the \n'
-                                           '       \"ttree_assignments.txt\" file for:\n'
-                                           '       \"'+atomid1+'\"\n')
-
-            if atomid2 not in atomids2types:
-                raise ttree_lex.InputError('Error: atom \"'+atomid2+'\" not defined in \"Data Atoms\".\n'
-                                           '       This usually happens when the user mistypes one of the names of the\n'
-                                           '       $atoms in either a \"Data Atoms\" or \"Data Bond List\" section.\n'
-                                           '       To find out where the mistake occured, search the \n'
-                                           '       \"ttree_assignments.txt\" file for:\n'
-                                           '       \"'+atomid2+'\"\n')
-
-            atomtype1 = atomids2types[atomid1]
-            atomtype2 = atomids2types[atomid2]
-
-            # use string comparisons to check if atom types match the pattern
-            if (ttree_lex.MatchesAll((atomtype1, atomtype2), typepattern) or
-                ttree_lex.MatchesAll((atomtype2, atomtype1), typepattern)):
-                # ("MatchesAll()" defined in "ttree_lex.py")
-
-                bond_types[ie] = coefftype
-
-    for ie in range(0, len(bond_ids)):
-        if not bond_types[ie]:
-            atomtype1 = atomids2types[atomid1]
-            atomtype2 = atomids2types[atomid2]
-            raise ttree_lex.InputError('Error: No bond types defined for the bond between\n'
-                             '       atoms '+atomid1+'(type '+atomtype1+') and '+atomid2+'(type '+atomtype2+')\n')
-
-
-
-
-if __name__ == "__main__":
-
-    g_program_name = __file__.split('/')[-1]  # = 'nbody_by_type.py'
-    g_date_str     = '2013-8-06'
-    g_version_str  = '0.1'
-
-    #######  Main Code Below: #######
-    sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+' ')
-    if sys.version < '3':
-        sys.stderr.write(' (python version < 3)\n')
-    else:
-        sys.stderr.write('\n')
-
-    try:
-        fname_atoms = None
-        fname_bonds = None
-        fname_bondsbytype = None
-        section_name = 'Data Bond List'  # (This will be replaced later.)
-        atom_style = 'full'
-        prefix=''
-        suffix=''
-        bond_lack_types = False
-
-        argv = [arg for arg in sys.argv]
-
-
-        # Loop over the remaining arguments not processed yet.
-        # These arguments are specific to the lttree.py program
-        # and are not understood by ttree.py:
-        i = 1
-        while i < len(argv):
-            #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n')
-            if ((argv[i].lower() == '-?') or
-                (argv[i].lower() == '--?') or
-                (argv[i].lower() == '-help') or
-                (argv[i].lower() == '-help')):
-                if i+1 >= len(argv):
-                    sys.stdout.write(man_page_text+'\n')
-                    sys.exit(0)
-
-            elif argv[i].lower() == '-atoms':
-                if i+1 >= len(argv):
-                    raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n'
-                                     '       text which might appear in the "Atoms" section of a LAMMPS data file.\n')
-                fname_atoms = argv[i+1]
-                del(argv[i:i+2])
-
-            elif argv[i].lower() == '-bonds':
-                if i+1 >= len(argv):
-                    raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n'
-                                     '       text which might appear in the "Bonds" section of a LAMMPS data file.\n')
-                fname_bonds = argv[i+1]
-                del(argv[i:i+2])
-
-            elif argv[i].lower() == '-bond-list':
-                if i+1 >= len(argv):
-                    raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name\n')
-                    #raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n'
-                    #                 '       text which might appear in the "Bonds No Types" section of a LAMMPS data file.\n')
-                fname_bonds = argv[i+1]
-                section_name = "Data Bond List"
-                del(argv[i:i+2])
-
-            elif argv[i].lower() == '-bondsbytype':
-                if i+1 >= len(argv):
-                    raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name\n')
-
-                    #raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing\n'
-                    #                 '       text which might appear in the "'+section_name+' By Type" section\n'
-                    #                 '       of a LAMMPS data file.\n')
-                fname_bondsbytype = argv[i+1]
-                del(argv[i:i+2])
-
-            elif ((argv[i].lower() == '-atom-style') or 
-                (argv[i].lower() == '-atom_style')):
-                if i+1 >= len(argv):
-                    raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a an atom_style name.\n'
-                                     '       (Or single quoted string which includes a space-separated\n'
-                                     '       list of column names.)\n')
-                atom_style = argv[i+1]
-                del(argv[i:i+2])
-
-            elif argv[i].lower() == '-prefix':
-                if i+1 >= len(argv):
-                    raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a prefix string\n'
-                                     '       (a string you want to appear to the left of the integer\n'
-                                     '        which counts the bonded interactions you have generated.)\n')
-                prefix = argv[i+1]
-                del(argv[i:i+2])
-
-            elif argv[i].lower() == '-suffix':
-                if i+1 >= len(argv):
-                    raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a suffix string\n'
-                                     '       (a string you want to appear to the right of the integer\n'
-                                     '        which counts the bonded interactions you have generated.)\n')
-                prefix = argv[i+1]
-                del(argv[i:i+2])
-
-            elif argv[i][0] == '-':
-                raise ttree_lex.InputError('Error('+g_program_name+'):\n'
-                                 'Unrecogized command line argument \"'+argv[i]+'\"\n')
-            else:
-                i += 1
-
-        if len(argv) != 1:
-            # if there are more than 2 remaining arguments,
-            problem_args = ['\"'+arg+'\"' for arg in argv[1:]]
-            raise ttree_lex.InputError('Syntax Error('+g_program_name+'):\n\n'
-                             '       Problem with argument list.\n'
-                             '       The remaining arguments are:\n\n'
-                             '         '+(' '.join(problem_args))+'\n\n'
-                             '       (The actual problem may be earlier in the argument list.)\n')
-
-        bond_types = []
-        bond_ids = []
-        bond_pairs = []
-
-        fatoms = open(fname_atoms, 'r')
-        fbonds = open(fname_bonds, 'r')
-        fbondsbytype = open(fname_bondsbytype, 'r')
-        lines_atoms = fatoms.readlines()
-        lines_bonds = fbonds.readlines()
-        lines_bondsbytype = fbondsbytype.readlines()
-        fatoms.close()
-        fbonds.close()
-        fbondsbytype.close()
-
-        LookupBondTypes(bond_types,
-                        bond_ids,
-                        bond_pairs,
-                        lines_atoms,
-                        lines_bonds,
-                        lines_bondsbytype,
-                        atom_style,
-                        section_name,
-                        prefix='',
-                        suffix='')
-
-        assert(len(bond_types) == len(bond_ids) == len(bond_pairs))
-
-        ie=0
-        N = len(bond_types)
-        for ie in range(0, N):
-            sys.stdout.write(bond_ids[ie] + ' ' +
-                             bond_types[ie] + ' ' +
-                             bond_pairs[ie][0] + ' ' +
-                             bond_pairs[ie][1] + '\n')
-
-
-    except (ValueError, ttree_lex.InputError) as err:
-        sys.stderr.write('\n'+str(err)+'\n')
-        sys.exit(-1)
-
diff --git a/tools/moltemplate/src/docs_useful_scripts/docs_dump2data.txt b/tools/moltemplate/src/docs_useful_scripts/docs_dump2data.txt
deleted file mode 100644
index 0794fc76c8..0000000000
--- a/tools/moltemplate/src/docs_useful_scripts/docs_dump2data.txt
+++ /dev/null
@@ -1,109 +0,0 @@
-  (Rough-draft documentation for dump2data.py and raw2data.py)
-
-   ---- Description ----
-
-"dump2data.py" was originally designed to convert dump files into LAMMPS DATA format (for restarting a simulation from where it left off).  However it also reads and writes .XYZ and .RAW (simple 3-column text format) files also.  This script duplicates some of the tools in pizza.py, but you don't have to learn python to use it.  If you are willing to learn a little python, pizza.py, can handle more general dump files which might cause dump2data.py to crash (eg "atom_style tri").  Furthermore, unlike "dump2data.py", pizza.py is maintained by the lammps team:
-http://pizza.sandia.gov/doc/Manual.html
-
-   ----- General Usage -----
-
-General usage:
-
-dump2data.py [old_data_file -xyz -raw -last -t time -tstart ta -tstop tb -interval n -center -scale x  -atomstyle style]  < DUMP_FILE > OUTPUT_FILE
-
-    ----- examples -----
-
-   If your LAMMPS dump file is named "traj.lammpstrj", you can
-extract the coordinates this way:
-
-dump2data.py -xyz < traj.lammpstrj > traj.xyz
-
-This generates a 3-column text file containing the xyz coordinates on each line of each atom (sorted by atomid).  If there are multiple frames in the trajectory file, it will concatenate them together this way:
-
-8192
-LAMMPS data from timestep 50000
-1 -122.28 -19.2293 -7.93705
-2 -121.89 -19.2417 -8.85591
-3 -121.6 -19.2954 -7.20586
-:   :          :            :
-8192
-LAMMPS data from timestep 100000
-1 -121.59 -20.3273 -2.0079
-2 -122.2 -19.8527 -2.64669
-3 -120.83 -19.7342 -2.2393
-
-(When using the "-raw" argument to create simple 3-column .RAW files, blank lines are used to delimit different frames in the trajectory.)
-
----- optional command line arguments ---
-
-If you want to select a particular frame from the trajectory, use:
-
-dump2data.py -xyz -t 10000 < traj.lammpstrj > coords.xyz
-
-To select the most recent (complete) frame, use:
-
-dump2data.py -xyz -last < traj.lammpstrj > coords.xyz
-
-(If the last frame is incomplete, this script will attempt to use the previous frame.)
-
-If you want to select multiple frames, but there are too many frames in your trajectory, you can run dump2data.py this way...
-
-dump2data.py -xyz -interval 10000 < traj.lammpstrj > traj.xyz
-
-...to indicate the desired interval between frames (it must be a multiple of
-the save interval).  You can also use "-tstart 500000 and "-tstop 1000000" arguments to limit the output to a particular range of time.  (500000-1000000 in this example).
-
---- creating DATA files ---
-
-"dump2data.py" can also create lammps DATA files.  You must supply it with an existing DATA file containing the correct number of atoms and topology information.
-
-If your coordinates are stored in a DUMP file (eg "traj.lammpstrj"), you can create a new data file this way:
-
-dump2data.py -t 10000 data_file < traj.lammpstrj > new_file
-
-Again, in this example, "10000" is the timestep for the frame you have selected.  You can use "-last" to select the last frame.  (If you do not specify the frame you want, multiple data files will be created.)
-
-If you have a file containing only the coordinates of the atoms (in sorted order), you can use "raw2data.py" to create a data file with those atoms coordinates.
-
-raw2data.py data_file < coords.raw  > new_data_file
-
-(Warning: "raw2data.py" is not a stand-alone script.  Make sure raw2data.py is located in the same directory with dump2data.py.)
-
---- scaling and centering coordinates ---
-
--center
-  This will center the coordinates around the geometric center, so that the average position of the atoms in each frame is located at the origin.  (This script attempts to pay attention to the periodic image flags.  As such, I think this script works with triclinic cells, but I have not tested that feature carefully.)
-
--scale 1.6
-  This will multiply the coordinates by a constant (eg "1.6")  (Please email me if this fails with periodic image flags.)
-
----- limitations ----
-
-Speed.
-The program is somewhat slow, although it should be able to handle big trajectories.  If speed is important to you, you probably should write your own custom script or use pizza.py which might be faster.
-
-triclinic cells
-  Support for triclinic cells has been added, but not tested.
-
-exotic atom_styles
-
-  This script was designed to work with point-like atoms, and it extracts the x,y,z (and if present vx,vy,vz velocity) degrees of freedom and (by default) copies it to the new data being created by this script.
-
-By default, this script assumes you are using "atom_style full".
-If you are using some other atom style (eg "hybrid bond dipole"), then you can try to run it this way:
-
-dump2data.py -t 10000 \
-  -atomstyle "hybrid bond dipole" \
-  old_data_file < traj.lammpstrj > new_data_file
-
-
-I have not tested this, and have no idea what will happen.  (I suspect that the script will not crash, but the dipole orientations will not be updated.)
-
-You can also customize the order columns you want to appear in that file using -atomstyle �molid x y z atomid atomtype mux muy muz�, but again, I don't think the mux, muy, muz information in the new data file will be accurate.
-
-I also strongly suspect that "dump2data.py" does not currently work with the "tri", "ellipsoid", and new "body" styles.
-
-Again, try using pizza.py if you are simulating systems with exotic data types.
-http://pizza.sandia.gov/doc/Manual.html
-
-I hope this is useful to someone.
diff --git a/tools/moltemplate/src/dump2data.py b/tools/moltemplate/src/dump2data.py
deleted file mode 100755
index aa143defa6..0000000000
--- a/tools/moltemplate/src/dump2data.py
+++ /dev/null
@@ -1,1262 +0,0 @@
-#!/usr/bin/env python
-# -*- coding: utf-8 -*-
-"""
-dump2data.py
-
-Extract dynamical degrees of freedom from a lammps DUMP file (from the stdin)
-and construct a new DATA file (to the stdout).
-A reference DATA file is needed (argument).
-
-   basic usage 
-./dump2data.py orig_file.data < dump.lammpstrj > new_file.data
-   (This extract last frame, uses "full" atom_style.)
-
-   options:
-./dump2data.py [-t t -atomstyle style] orig.data < dump.lammpstrj > new.data
-
-"""
-
-# Authors: Andrew Jewett
-# License: New BSD License
-# Copyright (c) 2014
-# All rights reserved.
-
-
-import sys
-from collections import defaultdict
-from operator import itemgetter, attrgetter
-
-
-class InputError(Exception):
-    def __init__(self, err_msg):
-        self.err_msg = err_msg
-    def __str__(self):
-        return self.err_msg
-
-
-def ErrorLeader(infile, lineno):
-    return '\"'+infile+'\", line '+str(lineno)+': '
-
-
-class MiscSettings(object):
-    def __init__(self):
-        self.tstart = None
-        self.tstop = None
-        self.timestep_str = ''
-        self.last_frame = False
-        self.center_frame = False
-        self.output_format = 'data'
-        self.input_format = 'dump'
-        self.multi = True
-        self.skip_interval = 1
-        self.scale = None
-
-
-class AtomStyleSettings(object):
-    def __init__(self):
-        # The following new member data indicate which columns store
-        # LAMMPS-specific information.  
-        # The next 6 members store keep track of the different columns 
-        # of the "Atoms" section of a LAMMPS data file:
-        self.column_names = [] #<--A list of column names (optional)
-        self.i_coords=[] #<--A triplet of integers indicating which columns store coordinate data
-        #self.ii_coords= [] #<--A list of triplets of column indexes storing coordinate data
-        self.ii_vects=[]       #<--A list of triplets of column indexes storing directional data
-                               #   (such as dipole or ellipsoid orientations)
-        self.i_atomid=None     #<--An integer indicating which column has the atomid
-        self.i_atomtype=None   #<--An integer indicating which column has the atomtype
-        self.i_molid=None      #<--An integer indicating which column has the molid, if applicable
-
-
-
-class DataSettings(AtomStyleSettings):
-    def __init__(self):
-        AtomStyleSettings.__init__(self)
-        self.contents  = ''
-        self.file_name = ''
-
-
-
-# Atom Styles in LAMMPS as of 2011-7-29
-g_style_map = {'angle':    ['atom-ID','molecule-ID','atom-type','x','y','z'],
-               'atomic':   ['atom-ID','atom-type','x','y','z'],
-               'bond':     ['atom-ID','molecule-ID','atom-type','x','y','z'],
-               'charge':   ['atom-ID','atom-type','q','x','y','z'],
-               'colloid':  ['atom-ID','atom-type','x','y','z'],
-               'dipole':   ['atom-ID','atom-type','q','x','y','z','mux','muy','muz'],
-               'electron': ['atom-ID','atom-type','q','spin','eradius','x','y','z'],
-               'ellipsoid':['atom-ID','atom-type','x','y','z','quatw','quati','quatj','quatk'],
-               'full':     ['atom-ID','molecule-ID','atom-type','q','x','y','z'],
-               'granular': ['atom-ID','atom-type','diameter','density','x','y','z'],
-               'molecular':['atom-ID','molecule-ID','atom-type','x','y','z'],
-               'peri':     ['atom-ID','atom-type','volume','density','x','y','z'],
-               'hybrid':   ['atom-ID','atom-type','x','y','z']}
-
-
-
-
-def AtomStyle2ColNames(atom_style_string):
-
-    atom_style_string = atom_style_string.strip()
-    if len(atom_style_string) == 0:
-        raise InputError('Error(dump2data): Invalid atom_style\n'
-                         '       (The atom_style command was followed by an empty string.)\n')
-    atom_style_args = atom_style_string.split()
-    atom_style      = atom_style_args[0]
-
-    hybrid_args     = atom_style_args[1:]
-    if (atom_style not in g_style_map):
-        if (len(atom_style_args) >= 2):
-            # If the atom_style_string includes at least 2 words, then we 
-            # interpret this as a list of the individual column names
-            return atom_style_args
-        else:
-            raise InputError('Error(dump2data): Unrecognized atom_style: \"'+atom_style+'\"\n')
-
-    if (atom_style != 'hybrid'):
-        return g_style_map[atom_style]
-    else:
-        column_names = ['atom-ID','atom-type','x','y','z']
-        if (len(hybrid_args)==0):
-                raise InputError('Error(dump2data): atom_style hybrid must be followed by a sub_style.\n')
-        for sub_style in hybrid_args:
-            if (sub_style not in g_style_map):
-                raise InputError('Error(dump2data): Unrecognized atom_style: \"'+sub_style+'\"\n')
-            for cname in g_style_map[sub_style]:
-                if cname not in column_names:
-                    column_names.append(cname)
-
-        return column_names
-
-
-def ColNames2AidAtypeMolid(column_names):
-    # Because of the diversity of ways that these 
-    # numbers are referred to in the LAMMPS documentation,
-    # we have to be flexible and allow the user to refer
-    # to these quantities in a variety of ways.
-    # Hopefully this covers everything:
-
-    i_atomid = None
-    if 'atom-ID' in column_names:
-        i_atomid = column_names.index('atom-ID')
-    elif 'atom−ID' in column_names: # (− is the character used in the manual)
-        i_atomid = column_names.index('atom−ID')
-    elif 'atomID' in column_names:
-        i_atomid = column_names.index('atomID')
-    elif 'atomid' in column_names:
-        i_atomid = column_names.index('atomid')
-    elif 'id' in column_names:
-        i_atomid = column_names.index('id')
-    elif 'atom' in column_names:
-        i_atomid = column_names.index('atom')
-    elif '$atom' in column_names:
-        i_atomid = column_names.index('$atom')
-    else:
-        raise InputError('Error(dump2data): List of column names lacks an \"atom-ID\"\n')
-
-    i_atomtype = None
-    if 'atom-type' in column_names:
-        i_atomtype = column_names.index('atom-type')
-    elif 'atom−type' in column_names: # (− hyphen character used in manual)
-        i_atomtype = column_names.index('atom−type')
-    elif 'atomtype' in column_names:
-        i_atomtype = column_names.index('atomtype')
-    elif 'type' in column_names:
-        i_atomtype = column_names.index('type')
-    elif '@atom' in column_names:
-        i_atomtype = column_names.index('@atom')
-    else:
-        raise InputError('Error(dump2data): List of column names lacks an \"atom-type\"\n')
-
-    i_molid = None
-    if 'molecule-ID' in column_names:
-        i_molid = column_names.index('molecule-ID')
-    elif 'molecule−ID' in column_names: # (− hyphen character used in manual)
-        i_molid = column_names.index('molecule−ID')
-    elif 'moleculeID' in column_names:
-        i_molid = column_names.index('moleculeID')
-    elif 'moleculeid' in column_names:
-        i_molid = column_names.index('moleculeid')
-    elif 'molecule' in column_names:
-        i_molid = column_names.index('molecule')
-    elif 'molID' in column_names:
-        i_molid = column_names.index('molID')
-    elif 'molid' in column_names:
-        i_molid = column_names.index('molid')
-    elif 'mol' in column_names:
-        i_molid = column_names.index('mol')
-    elif '$mol' in column_names:
-        i_molid = column_names.index('$mol')
-    else:
-        pass # some atom_types do not have a valid molecule-ID
-
-    return i_atomid, i_atomtype, i_molid
-
-
-
-def ColNames2Coords(column_names):
-    """ Which of the columns correspond to coordinates 
-        which must be transformed using rigid-body 
-        (affine: rotation + translation) transformations?
-        This function outputs a list of lists of triplets of integers.
-
-    """
-    i_x = None
-    i_y = None
-    i_z = None
-    if 'x' in column_names:
-        i_x = column_names.index('x')
-    if 'y' in column_names:
-        i_y = column_names.index('y')
-    if 'z' in column_names:
-        i_z = column_names.index('z')
-    if (((i_x != None) != (i_y != None)) or
-        ((i_y != None) != (i_z != None)) or
-        ((i_z != None) != (i_x != None))):
-        raise InputError('Error(dump2data): columns must include \"x\", \"y\", and \"z\".\n')
-    return [[i_x, i_y, i_z]]
-
-
-def ColNames2Vects(column_names):
-    """ Which of the columns correspond to coordinates 
-        which must be transformed using rotations?
-        Some coordinates like dipole moments and 
-        ellipsoid orientations should only be rotated
-        (not translated).
-        This function outputs a list of lists of triplets of integers.
-
-    """
-    vects = []
-    i_mux = None
-    i_muy = None
-    i_muz = None
-    if 'mux' in column_names:
-        i_mux = column_names.index('mux')
-    if 'muy' in column_names:
-        i_muy = column_names.index('muy')
-    if 'muz' in column_names:
-        i_muz = column_names.index('muz')
-    if (((i_mux != None) != (i_muy != None)) or
-        ((i_muy != None) != (i_muz != None)) or
-        ((i_muz != None) != (i_mux != None))):
-        raise InputError('Error(dump2data): custom atom_style list must define mux, muy, and muz or none.\n')
-    if i_mux != None:
-        vects.append([i_mux, i_muy, i_muz])
-    i_quati = None
-    i_quatj = None
-    i_quatk = None
-    if 'quati' in column_names:
-        i_quati = column_names.index('quati')
-    if 'quatj' in column_names:
-        i_quatj = column_names.index('quatj')
-    if 'quatk' in column_names:
-        i_quatk = column_names.index('quatk')
-    if (((i_quati != None) != (i_quatj != None)) or
-        ((i_quatj != None) != (i_quatk != None)) or
-        ((i_quatk != None) != (i_quati != None))):
-        raise InputError('Error(dump2data): custom atom_style list must define quati, quatj, and quatk or none.\n')
-    if i_quati != None:
-        vects.append([i_quati, i_quatj, i_quatk])
-    return vects
-
-
-
-
-
-def ParseArgs(argv, 
-              misc_settings, 
-              data_settings, 
-              warning_strings=None):
-
-    # Loop over the remaining arguments not processed yet.
-    # These arguments are specific to the lttree.py program
-    # and are not understood by this program.
-    i = 1
-    while i < len(argv):
-        #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n')
-        if ((argv[i].lower() == '-atomstyle') or 
-            (argv[i].lower() == '-atom_style') or 
-            (argv[i].lower() == '-atom-style')):
-            in_init = []
-            if i+1 >= len(argv):
-                raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by a an atom_style name.\n'
-                                 '       (Or single quoted string which includes a space-separated\n'
-                                 '       list of column names.)\n')
-            data_settings.column_names = AtomStyle2ColNames(argv[i+1])
-            sys.stderr.write('    \"Atoms\" column format:\n')
-            sys.stderr.write('    '+(' '.join(data_settings.column_names))+'\n')
-
-            # ColNames2Coords() and ColNames2Vects() generate lists of
-            # triplets of integers, storing the column numbers containing
-            # x, y, and z coordinate values, and vx,vy,vz direction vectors.
-            data_settings.ii_vects = ColNames2Vects(data_settings.column_names)
-            ii_coords = ColNames2Coords(data_settings.column_names)
-            # This program assumes that there is only one coordinate triplet
-            # (x,y,z) for each atom.  Hence we assume that len(ii_coords)==1
-            assert(len(ii_coords) == 1)
-            data_settings.i_coords = ii_coords[0]
-
-            # Now figure out which columns correspond to atomid, atomtype, molid
-            data_settings.i_atomid, data_settings.i_atomtype, data_settings.i_molid = ColNames2AidAtypeMolid(data_settings.column_names)
-            del(argv[i:i+2])
-
-        elif (argv[i].lower() == '-icoord'):
-            if i+1 >= len(argv):
-                raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by list of integers\n'
-                                 '       corresponding to column numbers for coordinates in\n'
-                                 '       the \"Atoms\" section of a LAMMPS data file.\n') 
-            ilist = argv[i+1].split()
-            if (len(ilist) % 3) != 0:
-                raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by list of integers.\n'
-                                 '       This is usually a list of 3 intebers, but it can contain more.\n'
-                                 '       The number of cooridnate columns must be divisible by 3,\n'
-                                 '       (even if the simulation is in 2 dimensions)\n')
-
-            #ii_coords = []
-            #for i in range(0, len(ilist)/3):
-            #    cols = [ilist[3*i]+1, ilist[3*i+1]+1, ilist[3*i+2]+1]
-            #    ii_coords.append(cols)
-            #if ((len(ii_coords) != 0) or (len(ii_coords[0]) != 3)):
-            #    raise InputError('Error(dump2data): Argument \"'+argv[i]+'\" must be followed by exactly 3 integers.\n')
-
-            data_settings.i_coords = ilist
-            if (len(i_coords) != 3):
-                raise InputError('Error(dump2data): Argument \"'+argv[i]+'\" must be followed by exactly 3 integers.\n')
-
-            data_settings.i_coords = ii_coords[0]
-
-            del(argv[i:i+2])
-
-        elif (argv[i].lower() == '-ivect'):
-            if i+1 >= len(argv):
-                raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by list of integers\n'
-                                 '       corresponding to column numbers for direction vectors in\n'
-                                 '       the \"Atoms\" section of a LAMMPS data file.\n') 
-            ilist = argv[i+1].split()
-            if (len(ilist) % 3) != 0:
-                raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by list of integers.\n'
-                                 '       This is usually a list of 3 intebers, but it can contain more.\n'
-                                 '       The number of cooridnate columns must be divisible by 3,\n'
-                                 '       (even if the simulation is in 2 dimensions)\n')
-
-            data_settings.ii_vects = []
-            for i in range(0, len(ilist)/3):
-                cols = [ilist[3*i]+1, ilist[3*i+1]+1, ilist[3*i+2]+1]
-                setting.ii_vects.append(cols)
-            # This should override any earlier settings as a result of the
-            # -atomstyle argument.  So you can specify a custom list of column
-            # names using -atomstyle "list of column names", and then afterwards
-            # specify which of these columns correspond to direction vectors
-            # using the "-ivect" command line argument later on.
-            # This way, in theory you should be able to read columns from
-            # new custom atom-styles that have not been invented yet.
-            # (Although I haven't tested this.)
-
-            del(argv[i:i+2])
-        # i_atomid is not really needed for this program, but I load it anyway
-        elif ((argv[i].lower() == '-iatomid') or 
-              (argv[i].lower() == '-iid') or 
-              (argv[i].lower() == '-iatom-id')):
-            if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))):
-                raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by an integer\n'
-                                 '       (>=1) indicating which column in the \"Atoms\" section of a\n'
-                                 '       LAMMPS data file contains the atom id number (typically 1).\n'
-                                 '       (This argument is unnecessary if you use the -atomstyle argument.)\n')
-            i_atomid = int(argv[i+1])-1
-            del(argv[i:i+2])
-        # i_atomtype is not really needed for this program, but I load it anyway
-        elif ((argv[i].lower() == '-iatomtype') or 
-              (argv[i].lower() == '-itype') or               
-              (argv[i].lower() == '-iatom-type')):
-            if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))):
-                raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by an integer\n'
-                                 '       (>=1) indicating which column in the \"Atoms\" section of a\n'
-                                 '       LAMMPS data file contains the atom type.\n'
-                                 '       (This argument is unnecessary if you use the -atomstyle argument.)\n')
-            i_atomtype = int(argv[i+1])-1
-            del(argv[i:i+2])
-        # i_molid is not really needed for this program, but I load it anyway
-        elif ((argv[i].lower() == '-imolid') or 
-              (argv[i].lower() == '-imol') or 
-              (argv[i].lower() == '-imol-id') or 
-              (argv[i].lower() == '-imoleculeid') or 
-              (argv[i].lower() == '-imolecule-id')):
-            if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))):
-                raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by an integer\n'
-                                 '       (>=1) indicating which column in the \"Atoms\" section of a\n'
-                                 '       LAMMPS data file contains the molecule id number.\n'
-                                 '       (This argument is unnecessary if you use the -atomstyle argument.)\n')
-            del(argv[i:i+2])
-        # Which frame do we want?
-        elif (argv[i].lower() == '-t'):
-            if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))):
-                raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by an integer indicating\n'
-                                 '       the frame you want to extract from the dump file (trajectory).\n'
-                                 '       This integer should match the timestep corresponding to the frame\n'
-                                 '       whose coordinates you wish to extract.\n')
-            misc_settings.timestep_str = argv[i+1]
-            del(argv[i:i+2])
-            misc_settings.multi = False
-            misc_settings.last_frame = False
-
-        elif (argv[i].lower() == '-tstart'):
-            if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))):
-                raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by an integer indicating\n'
-                                 '       the first frame you want to extract from the dump file (trajectory).\n'
-                                 '       This integer should match the timestep corresponding to the frame\n'
-                                 '       (after which) you wish to extract coordinates.\n')
-            misc_settings.tstart = float(argv[i+1])
-            del(argv[i:i+2])
-            misc_settings.multi = True
-
-        elif (argv[i].lower() == '-tstop'):
-            if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))):
-                raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by an number indicating\n'
-                                 '       the first frame you want to extract from the dump file (trajectory).\n'
-                                 '       Frames after this timestep will be ignored.\n')
-            misc_settings.tstop = float(argv[i+1])
-            del(argv[i:i+2])
-            misc_settings.multi = True
-
-        elif (argv[i].lower() == '-center'):
-            misc_settings.center_frame = True
-            del(argv[i:i+1])
-
-        elif ((argv[i].lower() == '-raw') or (argv[i].lower() == '-rawout')):
-            misc_settings.output_format = 'raw'
-            del(argv[i:i+1])
-
-        elif (argv[i].lower() == '-rawin'):
-            misc_settings.input_format = 'raw'
-            misc_settings.multi = False
-            del(argv[i:i+1])
-
-        elif ((argv[i].lower() == '-xyz') or (argv[i].lower() == '-xyzout')):
-            misc_settings.output_format = 'xyz'
-            del(argv[i:i+1])
-
-        elif (argv[i].lower() == '-xyzin'):
-            misc_settings.input_format = 'xyz'
-            misc_settings.multi = False
-            del(argv[i:i+1])
-
-        elif (argv[i].lower() == '-multi'):
-            misc_settings.multi = True
-            del(argv[i:i+1])
-
-        elif (argv[i].lower() == '-last'):
-            misc_settings.last_frame = True
-            misc_settings.multi = False
-            del(argv[i:i+1])
-
-        elif (argv[i].lower() == '-interval'):
-            misc_settings.skip_interval = int(argv[i+1])
-            del(argv[i:i+2])
-
-        elif (argv[i].lower() == '-scale'):
-            misc_settings.scale = float(argv[i+1])
-            del(argv[i:i+2])
-
-        elif ((argv[i][0] == '-') and (__name__ == "__main__")):
-            raise InputError('Error(dump2data): Unrecogized command line argument \"'+argv[i]+'\"\n')
-        else:
-            i += 1
-
-    usage_examples = \
-"""    Typical usage:
-dump2data.py orig_file.data < dump.lammpstrj > new_file.data
-      (This extracts last frame, uses "full" atom_style.)
-    Additional options:
-dump2data.py -t t -atomstyle style orig.data < dump.lammpstrj > new.data
-"""
-
-    #if __name__ == "__main__":
-
-    if (len(argv) > 2):
-        # if there are more than 2 remaining arguments,
-        #   AND
-        # no other function will process the remaining argument list
-        # (ie. if __name__ == "__main__")
-        #   THEN
-        raise InputError('    ----\n'
-                         'ERROR(dump2data): You have too many arguments (or unrecognized arguments):\n'
-                         '       \"'+(' '.join(argv))+'\"\n'
-                         '    ----\n'
-                         +usage_examples)
-    elif (len(argv) < 2):
-        if misc_settings.output_format == 'data':
-            raise InputError('    ----\n'
-                             'ERROR(dump2data): Problem with argument list:\n'
-                             '       Expected a LAMMPS .data file as an argument.\n'
-                             '    ----\n'
-                             +usage_examples)
-    else:
-        in_data_file            = open(argv[1], 'r')
-        data_settings.file_name = argv[1];
-        data_settings.contents  = in_data_file.readlines()
-        in_data_file.close()
-
-    #end of if-then statement for "if __name__ == "__main__""
-
-    if len(data_settings.i_coords) == 0:
-        if warning_strings != None:
-            warning_strings.append('WARNING(dump2data): atom_style unknown. (Use -atomstyle style. Assuming \"full\")')
-        warn_atom_style_unspecified = True
-        # The default atom_style is "full"
-        data_settings.column_names = AtomStyle2ColNames('full')
-        ii_coords = ColNames2Coords(data_settings.column_names)
-        # This program assumes that there is only one coordinate triplet
-        # (x,y,z) for each atom.  Hence we assume that len(ii_coords)==1
-        assert(len(ii_coords) == 1)
-        data_settings.i_coords = ii_coords[0]
-        data_settings.ii_vects = ColNames2Vects(data_settings.column_names)
-        data_settings.i_atomid, data_settings.i_atomtype, data_settings.i_molid = ColNames2AidAtypeMolid(data_settings.column_names)
-
-        ### sys.stderr.write('########################################################\n'
-        ###                  '##            WARNING: atom_style unspecified         ##\n'
-        ###                  '##    --> \"Atoms\" column data has an unknown format.  ##\n'
-        ###                  '##              Assuming atom_style = \"full\"          ##\n'
-        ###                  '########################################################\n'
-        ###                  '## To specify the \"Atoms\" column format you can:      ##\n'
-        ###                  '##   1) Use the -atom_style \"STYLE\"  argument         ##\n'
-        ###                  '##      where \"STYLE\" is a string indicating a LAMMPS ##\n'
-        ###                  '##      atom_style, including hybrid styles.(Standard ##\n' 
-        ###                  '##      atom styles defined in 2011 are supported.)   ##\n'
-        ###                  '##   2) Use the -atom_style \"COL_LIST\"    argument    ##\n'
-        ###                  '##      where \"COL_LIST" is a quoted list of strings  ##\n'
-        ###                  '##      indicating the name of each column.           ##\n'
-        ###                  '##      Names \"x\",\"y\",\"z\" are interpreted as          ##\n'
-        ###                  '##      atomic coordinates. \"mux\",\"muy\",\"muz\"         ##\n'
-        ###                  '##      and \"quati\",\"quatj\",\"quatk\" are               ##\n'
-        ###                  '##      interpreted as direction vectors.             ##\n'
-        ###                  '##   3) Use the -icoord \"cx cy cz...\" argument        ##\n'
-        ###                  '##      where \"cx cy cz\" is a list of integers        ##\n'
-        ###                  '##      indicating the column numbers for the x,y,z   ##\n'
-        ###                  '##      coordinates of each atom.                     ##\n'
-        ###                  '##   4) Use the -ivect \"cmux cmuy cmuz...\" argument   ##\n'
-        ###                  '##      where \"cmux cmuy cmuz...\" is a list of        ##\n'
-        ###                  '##      integers indicating the column numbers for    ##\n'
-        ###                  '##      the vector that determines the direction of a ##\n'
-        ###                  '##      dipole or ellipsoid (ie. a rotateable vector).##\n'
-        ###                  '##      (More than one triplet can be specified. The  ##\n'
-        ###                  '##       number of entries must be divisible by 3.)   ##\n'
-        ###                  '##   5) Include a                                     ##\n'
-        ###                  '##      write(\"in_init.txt\"){atom_style ...}          ##\n'
-        ###                  '##      statement in your .ttree file.                ##\n'
-        ###                  '########################################################\n')
-
-
-
-
-def GetIntAtomID(pair):
-    return int(pair[0])
-
-
-
-def WriteFrameToData(out_file,
-                     descr_str,
-                     misc_settings,
-                     data_settings,
-                     natoms,
-                     coords,
-                     coords_ixiyiz,
-                     vects,
-                     velocities,
-                     xlo_str, xhi_str, 
-                     ylo_str, yhi_str, 
-                     zlo_str, zhi_str,
-                     xy_str, xz_str, yz_str):
-
-    """
-    Open a data file.  Read the LAMMPS DATA file line by line.
-    When the line contains information which is also in the dump file,
-    replace that information with information from the dump file.
-    (Information from a dump file is stored in the arguments to this function.)
-    The resulting file also has LAMMPS DATA format.
-
-    """
-
-    section = ''
-    firstline = True
-    for line in data_settings.contents:
-        line = line.strip()
-        ic = line.find('#')
-        if ic != -1:
-            line = line[:ic]
-        if firstline: # Construct a new descriptive header line:
-            if descr_str != None:
-                line = descr_str
-            firstline = False
-
-        if (len(line) > 0):
-            # The initial section (section='') is assumed to be 
-            # the "LAMMPS Description" section.  This is where the
-            # box boundaries are specified.
-            if section == '':
-                tokens = line.split()
-                if ((len(tokens) >= 2) and
-                    ((tokens[-2] == 'xlo') and (tokens[-1] == 'xhi')) and
-                    ((xlo_str != None) and (xhi_str != None))):
-                    tokens[0] = xlo_str
-                    tokens[1] = xhi_str
-                    line = ' '.join(tokens)
-                elif ((len(tokens) >= 2) and
-                      ((tokens[-2] == 'ylo') and (tokens[-1] == 'yhi')) and
-                      ((ylo_str != None) and (yhi_str != None))):
-                    tokens[0] = ylo_str
-                    tokens[1] = yhi_str
-                    line = ' '.join(tokens)
-                elif ((len(tokens) >= 2) and
-                      ((tokens[-2] == 'zlo') and (tokens[-1] == 'zhi')) and
-                      ((zlo_str != None) and (zhi_str != None))):
-                    tokens[0] = zlo_str
-                    tokens[1] = zhi_str
-                    line = ' '.join(tokens)
-                elif ((len(tokens) >= 3) and
-                      ((tokens[-3] == 'xy') and
-                       (tokens[-2] == 'xz') and
-                       (tokens[-1] == 'yz')) and
-                      ((xy_str != None) and
-                       (xz_str != None) and
-                       (yz_str != None))):
-                    tokens[0] = xy_str
-                    tokens[1] = xz_str
-                    tokens[2] = yz_str
-                    line = ' '.join(tokens)
-            if (line in set(['Masses', 'Velocities', 'Atoms',
-                             'Bond Coeffs', 'Angle Coeffs',
-                             'Dihedral Coeffs', 'Improper Coeffs',
-                             'Bonds', 'Angles', 'Dihedrals', 'Impropers'])):
-                section = line
-            else:
-                if (section == 'Atoms'):
-                    tokens = line.split()
-                    atomid = tokens[0]
-                    if atomid in coords:
-                        # Loop over all of the vector degrees of
-                        # freedom of the particle, excluding coords
-                        # (for example: mu_x, mu_y, mu_z,
-                        #            or quat_i, quat_j, quat_k)
-                        # In principle, depending on the atom_style,
-                        # there could be multiple vectors per atom.
-                        for I in range(0,len(data_settings.ii_vects)):
-                            vxvyvz = vects[atomid][I]
-                            i_vx = data_settings.ii_vects[I][0]
-                            i_vy = data_settings.ii_vects[I][1]
-                            i_vz = data_settings.ii_vects[I][2]
-                            if ((i_vx >= len(tokens)) or
-                                (i_vy >= len(tokens)) or
-                                (i_vz >= len(tokens))):
-                                raise InputError('Error(dump2data): Atom style incompatible with data file.\n'
-                                                 '       Specify the atom_style using -atomstyle style.\n')
-                            if ((vxvyvz == None) or
-                                (type(vxvyvz) is not tuple)):
-                                assert(data_settings.column_names[i_vx] not in dump_column_names)
-                                raise InputError('Error(dump2data): You have a vector coordinate in your DATA file named \"'+data_settings.column_names[i_vx]+'\"\n'
-                                                 '       However there are no columns with this name in your DUMP file\n'
-                                                 '       (or the column was not in the expected place).\n'
-                                                 '       Hence, the atom styles in the dump and data files do not match.')
-
-                            # Replace the vector components with numbers
-                            # from the dump file
-                            tokens[i_vx] = vxvyvz[0]
-                            tokens[i_vy] = vxvyvz[1]
-                            tokens[i_vz] = vxvyvz[2]
-
-                        # Now loop over the coordinates of each atom.
-                        #for I in range(0,len(data_settings.ii_coords)):
-                        #    xyz = coords[atomid][I]
-                        #            THIS LOOP IS SILLY.
-                        #            EACH ATOM ONLY HAS ONE SET OF X,Y,Z 
-                        #            COORDINATES. COMMENTING OUT THIS LOOP:
-                        #    i_x = data_settings.ii_coords[I][0]
-                        #    i_y = data_settings.ii_coords[I][1]
-                        #    i_z = data_settings.ii_coords[I][2]
-                        # USING THIS INSTEAD:
-
-                        xyz = coords[atomid]
-                        i_x = data_settings.i_coords[0]
-                        i_y = data_settings.i_coords[1]
-                        i_z = data_settings.i_coords[2]
-                        if ((i_x >= len(tokens)) or
-                            (i_y >= len(tokens)) or
-                            (i_z >= len(tokens))):
-                            raise InputError('Error(dump2data): Atom style incompatible with data file.\n'
-                                             '       Specify the atom_style using -atomstyle style.\n')
-                        # Replace the coordinates with coordinates from 
-                        # the dump file into tokens[i_x]...
-                        tokens[i_x] = str(xyz[0])
-                        tokens[i_y] = str(xyz[1])
-                        tokens[i_z] = str(xyz[2])
-
-                        # Are there there any integer coords 
-                        # (ix, iy, iz) in the dump file?
-                        if coords_ixiyiz[atomid]:
-                            assert(len(coords_ixiyiz[atomid]) == 3)
-                            # Integer coords stored in the DATA file too?
-                            if len(tokens)==(len(data_settings.column_names)+3):
-                                # Then replace the last 3 columns of the
-                                # line in the data file with: ix iy iz
-                                tokens[-3] = coords_ixiyiz[atomid][0]
-                                tokens[-2] = coords_ixiyiz[atomid][1]
-                                tokens[-1] = coords_ixiyiz[atomid][2]
-                            else:
-                                if (not misc_settings.center_frame):
-                                    # Append them to the end of the line:
-                                    tokens.append(coords_ixiyiz[atomid][0])
-                                    tokens.append(coords_ixiyiz[atomid][1])
-                                    tokens.append(coords_ixiyiz[atomid][2])
-
-                        # Now finally paste all the tokens together:
-                        line = ' '.join(tokens)
-
-
-                elif (section == 'Velocities'):
-                    tokens = line.split()
-                    atomid = tokens[0]
-                    if atomid in velocities:
-
-                        vxvyvz = velocities[atomid]
-                        if len(tokens) < 4:
-                            raise InputError('Error(dump2data): Not enough columns in the \"Velocities\" file.\n')
-                        # Replace the coordinates with coordinates from 
-                        # the dump file into tokens[i_x]...
-                        tokens[1] = str(vxvyvz[0])
-                        tokens[2] = str(vxvyvz[1])
-                        tokens[3] = str(vxvyvz[2])
-
-                        # Now finally paste all the tokens together:
-                        line = ' '.join(tokens)
-
-
-        out_file.write(line+'\n')
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-if __name__ == "__main__":
-
-    g_program_name = 'dump2data.py'
-    g_date_str     = '2013-10-30'
-    g_version_str  = 'v0.43'
-
-    #######  Main Code Below: #######
-    sys.stderr.write(g_program_name+' '+g_version_str+' '+g_date_str+' ')
-    #if sys.version < '3':
-    #    sys.stderr.write(' (python version < 3)\n')
-    #else:
-    sys.stderr.write('\n')
-
-    try:
-        data_settings = DataSettings()
-        misc_settings = MiscSettings()
-        warning_strings = []
-        ParseArgs(sys.argv, 
-                  misc_settings, 
-                  data_settings, 
-                  warning_strings)
-
-        # Open the lammps dump file (trajectory file)
-        # Skip to the line containing the correct frame/timestep.
-        # (this is the last frame by default).
-        # Read the "BOX BOUNDS" and the "ATOMS" sections.
-        # Store the x,y,z coordinates in the "coords" associative array
-        # (indexed by atom id, which could be non-numeric in general).
-
-        section = ''
-
-        #coords = defaultdict(list)
-        #coords_ixiyiz = defaultdict(list)
-        #vects = defaultdict(list)
-        #xlo_str = xhi_str = ylo_str = yhi_str = zlo_str = zhi_str = None
-        #xy_str = xz_str = yz_str = None
-        #natoms = -1
-        #timestep_str = ''
-
-        frame_coords = defaultdict(list)
-        frame_coords_ixiyiz = defaultdict(list)
-        frame_vects = defaultdict(list)
-        frame_velocities = defaultdict(list)
-        frame_xlo_str = frame_xhi_str = None
-        frame_ylo_str = frame_yhi_str = None
-        frame_zlo_str = frame_zhi_str = None
-        frame_xy_str  = frame_xz_str  = frame_yz_str = None
-        frame_natoms = -1
-        frame_timestep_str = ''
-        i_atomid = i_atomtype = i_molid = -1
-        i_x  = i_y  = i_z  = i_xu  = i_yu  = i_zu  = -1
-        i_xs = i_ys = i_zs = i_xsu = i_ysu = i_zsu = -1
-
-        dump_column_names = []
-
-        #num_frames_in = -1
-        num_frames_out = 0
-        finished_reading_frame = False
-        read_last_frame = False
-
-        #in_coord_file = open('traj_nvt.lammpstrj','r')
-        #in_coord_file = open('deleteme.lammpstrj','r')
-        in_coord_file = sys.stdin
-
-        while True:
-
-            line = in_coord_file.readline()
-            if line == '': # if EOF
-                if len(frame_coords) > 0:
-                    finished_reading_frame = True
-                read_last_frame = True
-
-            line = line.strip()
-            if (line.find('ITEM:') == 0):
-                section = line
-                if (section.find('ITEM: ATOMS ') == 0):
-                    dump_column_names = line[12:].split()
-                    i_atomid, i_atomtype, i_molid = \
-                      ColNames2AidAtypeMolid(dump_column_names)
-                    #ii_coords = ColNames2Coords(dump_column_names)
-
-                    if 'x' in dump_column_names:
-                        i_x = dump_column_names.index('x')
-                    elif 'xu' in dump_column_names:
-                        i_xu = dump_column_names.index('xu')
-                    elif 'xs' in dump_column_names:
-                        i_xs = dump_column_names.index('xs')
-                    elif 'xsu' in dump_column_names:
-                        i_xsu = dump_column_names.index('xsu')
-                    else:
-                        raise InputError('Error(dump2data): \"ATOMS\" section of dump file lacks a \"x\" column.\n'+
-                                         '       (excerpt below)\n' + line)
-
-                    if 'y' in dump_column_names:
-                        i_y = dump_column_names.index('y')
-                    elif 'yu' in dump_column_names:
-                        i_yu = dump_column_names.index('yu')
-                    elif 'ys' in dump_column_names:
-                        i_ys = dump_column_names.index('ys')
-                    elif 'ysu' in dump_column_names:
-                        i_ysu = dump_column_names.index('ysu')
-                    else:
-                        raise InputError('Error(dump2data): \"ATOMS\" section of dump file lacks a \"y\" column.\n'+
-                                         '       (excerpt below)\n' + line)
-
-                    if 'z' in dump_column_names:
-                        i_z = dump_column_names.index('z')
-                    elif 'zu' in dump_column_names:
-                        i_zu = dump_column_names.index('zu')
-                    elif 'zs' in dump_column_names:
-                        i_zs = dump_column_names.index('zs')
-                    elif 'zsu' in dump_column_names:
-                        i_zsu = dump_column_names.index('zsu')
-                    else:
-                        raise InputError('Error(dump2data): \"ATOMS\" section of dump file lacks a \"z\" column.\n'+
-                                         '       (excerpt below)\n' + line)
-
-
-
-
-
-                    ii_vects  = ColNames2Vects(dump_column_names)
-                    if (len(ii_vects) != len(data_settings.ii_vects)):
-                        raise InputError('Error(dump2data): atom styles in data and dump files differ.\n'
-                                         '      Some needed columns from the atom_styles are missing in the dump file.')
-
-                    i_ix = i_iy = i_iz = -1
-                    if 'ix' in dump_column_names:
-                        i_ix = dump_column_names.index('ix')
-                    if 'iy' in dump_column_names:
-                        i_iy = dump_column_names.index('iy')
-                    if 'iz' in dump_column_names:
-                        i_iz = dump_column_names.index('iz')
-
-
-                    i_vx = i_vy = i_vz = -1
-                    if 'vx' in dump_column_names:
-                        i_vx = dump_column_names.index('vx')
-                    if 'vy' in dump_column_names:
-                        i_vy = dump_column_names.index('vy')
-                    if 'vz' in dump_column_names:
-                        i_vz = dump_column_names.index('vz')
-
-
-                elif (section.find('ITEM: BOX BOUNDS') == 0):
-                    avec=[1.0, 0.0, 0.0]
-                    bvec=[0.0, 1.0, 0.0]
-                    cvec=[0.0, 0.0, 1.0]
-
-                elif (section.find('ITEM: TIMESTEP') == 0):
-                    if len(frame_coords) > 0:
-                        finished_reading_frame = True
-
-            elif ((len(line) > 0) and (line[0] != '#')):
-                if (section.find('ITEM: TIMESTEP') == 0):
-                    finished_reading_frame = False
-                    frame_timestep_str  = line
-                    frame_coords = defaultdict(list)
-                    frame_coords_ixiyiz = defaultdict(list)
-                    frame_vects  = defaultdict(list)
-                    frame_velocities = defaultdict(list)
-                    frame_xlo_str = frame_xhi_str = None
-                    frame_ylo_str = frame_yhi_str = None
-                    frame_zlo_str = frame_zhi_str = None
-                    frame_xy_str  = frame_xz_str  = frame_yz_str = None
-
-                elif (section == 'ITEM: NUMBER OF ATOMS'):
-                    frame_natoms = int(line)
-
-                elif (section.find('ITEM: BOX BOUNDS') == 0):
-                    is_triclinic = (section.find('xy xz yz') == 0)
-
-                    tokens = line.split()
-                    if not frame_xlo_str:
-                        assert(not frame_xhi_str)
-                        frame_xlo_str = tokens[0]
-                        frame_xhi_str = tokens[1]
-                        avec[0] = float(frame_xhi_str) - float(frame_xlo_str)
-                        if (is_triclinic and (len(tokens) > 2)):
-                            frame_xy_str = tokens[2]
-                            bvec[0] = float(frame_xy_str)
-                            #See http://lammps.sandia.gov/doc/Section_howto.html#howto_12
-                        #sys.stderr.write('avec='+str(avec)+'\n')
-
-                    elif not frame_ylo_str:
-                        assert(not frame_yhi_str)
-                        frame_ylo_str = tokens[0]
-                        frame_yhi_str = tokens[1]
-                        bvec[1] = float(frame_yhi_str) - float(frame_ylo_str)
-                        if (is_triclinic and (len(tokens) > 2)):
-                            frame_xz_str = tokens[2]
-                            cvec[0] = float(frame_xz_str)
-                            #See http://lammps.sandia.gov/doc/Section_howto.html#howto_12
-                        #sys.stderr.write('bvec='+str(bvec)+'\n')
-
-                    elif not frame_zlo_str:
-                        assert(not frame_zhi_str)
-                        frame_zlo_str = tokens[0]
-                        frame_zhi_str = tokens[1]
-                        cvec = [0.0, 0.0, float(frame_zhi_str) - float(frame_zlo_str)]
-                        if (is_triclinic and (len(tokens) > 2)):
-                            frame_yz_str = tokens[2]
-                            cvec[1] = float(frame_yz_str)
-                            #See http://lammps.sandia.gov/doc/Section_howto.html#howto_12
-                        #sys.stderr.write('cvec='+str(cvec)+'\n')
-
-                elif (section.find('ITEM: ATOMS') == 0):
-                    tokens = line.split()
-                    atomid = tokens[i_atomid]
-
-                    if ((i_x != -1) and (i_y != -1) and (i_z != -1)):
-                        x  = float(tokens[i_x]) #i_x determined above
-                        y  = float(tokens[i_y])
-                        z  = float(tokens[i_z])
-
-                    elif ((i_xu != -1) and (i_yu != -1) and (i_zu != -1)):
-                        x  = float(tokens[i_xu]) #i_x determined above
-                        y  = float(tokens[i_yu])
-                        z  = float(tokens[i_zu])
-
-                    elif ((i_xs != -1) and (i_ys != -1) and (i_zs != -1)):
-                        xs = float(tokens[i_xs]) #i_xs determined above
-                        ys = float(tokens[i_ys])
-                        zs = float(tokens[i_zs])
-
-                        x = float(xlo_str) + xs*avec[0] + ys*bvec[0] + zs*cvec[0]
-                        y = float(ylo_str) + xs*avec[1] + ys*bvec[1] + zs*cvec[1]
-                        z = float(zlo_str) + xs*avec[2] + ys*bvec[2] + zs*cvec[2]
-
-                    # avec, bvec, cvec described here:
-                    #http://lammps.sandia.gov/doc/Section_howto.html#howto_12
-
-                    elif ((i_xsu != -1) and (i_ysu != -1) and (i_zsu != -1)):
-                        xsu = float(tokens[i_xsu]) #i_xs determined above
-                        ysu = float(tokens[i_ysu])
-                        zsu = float(tokens[i_zsu])
-
-                        x = float(xlo_str) + xsu*avec[0] + ysu*bvec[0] + zsu*cvec[0]
-                        y = float(ylo_str) + xsu*avec[1] + ysu*bvec[1] + zsu*cvec[1]
-                        z = float(zlo_str) + xsu*avec[2] + ysu*bvec[2] + zsu*cvec[2]
-
-                    # Now deal with ix, iy, iz
-                    if i_ix != -1:
-                        ix = int(tokens[i_ix])
-                        if (misc_settings.center_frame or
-                            (misc_settings.output_format != 'data')):
-                            #sys.stderr.write('ix = '+str(ix)+', avec='+str(avec)+'\n')
-                            x += ix*avec[0]
-                            y += ix*avec[1]
-                            z += ix*avec[2]
-                        else:
-                            if atomid not in frame_coords_ixiyiz:
-                                frame_coords_ixiyiz[atomid] = ["0", "0", "0"]
-                            else:
-                                frame_coords_ixiyiz[atomid][0] = str(ix)
-
-                    if i_iy != -1:
-                        iy = int(tokens[i_iy])
-                        if (misc_settings.center_frame or
-                            (misc_settings.output_format != 'data')):
-                            #sys.stderr.write('iy = '+str(iy)+', bvec='+str(bvec)+'\n')
-                            x += iy*bvec[0]
-                            y += iy*bvec[1]
-                            z += iy*bvec[2]
-                        else:
-                            if atomid not in frame_coords_ixiyiz:
-                                frame_coords_ixiyiz[atomid] = ["0", "0", "0"]
-                            else:
-                                frame_coords_ixiyiz[atomid][1] = str(iy)
-
-                    if i_iz != -1:
-                        iz = int(tokens[i_iz])
-                        if (misc_settings.center_frame or
-                            (misc_settings.output_format != 'data')):
-                            #sys.stderr.write('iz = '+str(iz)+', cvec='+str(cvec)+'\n')
-                            x += iz*cvec[0]
-                            y += iz*cvec[1]
-                            z += iz*cvec[2]
-                        else:
-                            if atomid not in frame_coords_ixiyiz:
-                                frame_coords_ixiyiz[atomid] = ["0", "0", "0"]
-                            else:
-                                frame_coords_ixiyiz[atomid][2] = str(iz)
-
-                    #frame_coords[atomid] = [str(x), str(y), str(z)]
-                    frame_coords[atomid] = [x, y, z]
-
-                    vx = 0.0
-                    vy = 0.0
-                    vz = 0.0
-                    if i_vx != -1:
-                        vx = float(tokens[i_vx])
-                    if i_vy != -1:
-                        vy = float(tokens[i_vy])
-                    if i_vz != -1:
-                        vz = float(tokens[i_vz])
-
-                    frame_velocities[atomid] = [vx, vy, vz]
-
-                    # Ugly detail:
-                    # There can be multiple "vects" associated with each atom
-                    # (for example, dipole moments, ellipsoid directions, etc..)
-
-                    if atomid not in frame_vects:
-                        frame_vects[atomid] = [None for I in range(0,len(ii_vects))]
-
-                    for I in range(0, len(ii_vects)):
-                        i_vx   = ii_vects[I][0]
-                        i_vy   = ii_vects[I][1]
-                        i_vz   = ii_vects[I][2]
-                        vx_str = tokens[i_vx]
-                        vy_str = tokens[i_vy]
-                        vz_str = tokens[i_vz]
-
-                        # Now the annoying part:
-                        # Which vect is it (mux,muy,muz) or (quati,quatj,quatk)?
-                        # The columns could be listed in a different order
-                        # in the data file and in the dump file.
-                        # Figure out which vector it is in the data file (stored
-                        # in the integer "I_data") so that column names match.
-                        name_vx = dump_column_names[i_vx]
-                        name_vy = dump_column_names[i_vy]
-                        name_vz = dump_column_names[i_vz]
-                        i_vx_data = 0
-                        I_data = -1
-                        # This code is ugly and inneficient.
-                        # I never want to touch this code again. (Hope it works)
-                        while i_vx_data < len(data_settings.column_names):
-                            if name_vx == data_settings.column_names[i_vx_data]:
-                                I_data = 0
-                                while I_data < len(data_settings.ii_vects):
-                                    if ii_vects[I] == data_settings.ii_vects[I_data]:
-                                        break
-                                    I_data += 1
-
-                            if (0<I_data) and (I_data < len(data_settings.ii_vects)):
-                                break
-
-                            i_vx_data += 1
-
-                        if (0 <= I_data) and (I_data < len(data_settings.ii_vects)):
-                            frame_vects[atomid][I_data] = (vx_str,vy_str,vz_str)
-                        else:
-                            raise InputError('Error(dump2data): You have a vector coordinate in your dump file named \"'+name_vx+'\"\n'
-                                             '       However there are no columns with this name in your data file\n'
-                                             '       (or the column was not in the expected place).\n'
-                                             '       Hence, the atom styles in the dump and data files do not match.')
-                                             
-
-            if finished_reading_frame:
-
-                if misc_settings.scale != None:
-                    for atomid in frame_coords:
-                        for d in range(0,3):
-                            crd = float(frame_coords[atomid][d])
-                            frame_coords[atomid][d] = str(crd*misc_settings.scale)
-
-                if len(frame_coords) != frame_natoms:
-                    err_msg = 'Number of lines in \"ITEM: ATOMS\" section disagrees with\n' \
-                        + '           \"ITEM: NUMBER OF ATOMS\" declared earlier in this file.\n'
-                    raise InputError(err_msg)
-
-                if misc_settings.center_frame:
-                    cm = [0.0, 0.0, 0.0]
-                    for atomid in frame_coords:
-                        for d in range(0,3):
-                            cm[d] += float(frame_coords[atomid][d])
-                    for d in range(0,3):
-                        cm[d] /= float(len(frame_coords))
-                    for atomid in frame_coords:
-                        for d in range(0,3):
-                            frame_coords[atomid][d] = "%.7g" % (float(frame_coords[atomid][d]) - cm[d])
-                        frame_coords_ixiyiz[atomid] = ["0","0","0"]
-
-                    if misc_settings.output_format != 'data':
-                        frame_coords_ixiyiz[atomid] = ["0","0","0"]
-
-
-
-                #if (num_frames_in == -1):
-                #    if (misc_settings.timestep_str != ''):
-                #        if (float(frame_timestep_str) >= 
-                #            float(misc_settings.timestep_str)):
-                #            num_frames_in = 1
-                #        if not misc_settings.multi:
-                #            read_last_frame = True
-                #    else:
-                #        num_frames_in = 1
-
-
-
-                # Should we write out the coordinates in this frame?
-                write_this_frame = False
-
-                if misc_settings.multi:
-
-                    write_this_frame = True
-                    if (misc_settings.tstart and
-                        (int(frame_timestep_str) < misc_settings.tstart)):
-                        write_this_frame = False
-                    if (misc_settings.tstop and
-                        (int(frame_timestep_str) > misc_settings.tstop)):
-                        write_this_frame = False
-                        read_last_frame = True
-
-                    if misc_settings.tstart:
-                        tstart = misc_settings.tstart
-                    else:
-                        tstart = 0
-
-                    if ((int(frame_timestep_str) - tstart)
-                        % 
-                        misc_settings.skip_interval) != 0:
-                        write_this_frame = False
-
-                else:
-                    if misc_settings.last_frame:
-                        if read_last_frame:
-                            write_this_frame = True
-                    else:
-                        assert(misc_settings.timestep_str)
-                        if (int(frame_timestep_str) >= 
-                            int(misc_settings.timestep_str)):
-                            write_this_frame = True
-                            read_last_frame  = True
-
-
-                if write_this_frame:
-
-                    num_frames_out += 1
-
-                    sys.stderr.write('  (writing frame '+str(num_frames_out)+
-                                     ' at timestep '+frame_timestep_str+')\n')
-
-
-                    # Print the frame
-                    # First check which format to output the data:
-                    if misc_settings.output_format == 'raw':
-                        # Print out the coordinates in simple 3-column text format
-                        for atomid, xyz in iter(sorted(frame_coords.items(), key=GetIntAtomID)):
-                            if misc_settings.scale == None:
-                                sys.stdout.write(str(xyz[0])+' '+str(xyz[1])+' '+str(xyz[2])+'\n')
-                            else:
-                                # Only convert to float and back if misc_settings.scale != None
-                                sys.stdout.write(str(misc_settings.scale*float(xyz[0]))+' '+
-                                                 str(misc_settings.scale*float(xyz[1]))+' '+
-                                                 str(misc_settings.scale*float(xyz[2]))+'\n')
-                        sys.stdout.write('\n')
-
-                    elif misc_settings.output_format == 'xyz':
-                            # Print out the coordinates in simple 3-column text format
-                        sys.stdout.write(str(len(frame_coords))+'\n')
-                        descr_str = 'LAMMPS data from timestep '+frame_timestep_str
-                        sys.stdout.write(descr_str+'\n')
-                        for atomid, xyz in iter(sorted(frame_coords.items(), key=GetIntAtomID)):
-                            if misc_settings.scale == None:
-                                sys.stdout.write(str(atomid)+' '+
-                                                 str(xyz[0])+' '+
-                                                 str(xyz[1])+' '+
-                                                 str(xyz[2])+'\n')
-                            else:
-                                # Only convert to float and back if misc_settings.scale != None
-                                sys.stdout.write(str(atomid)+' '+
-                                                 str(misc_settings.scale*float(xyz[0]))+' '+
-                                                 str(misc_settings.scale*float(xyz[1]))+' '+
-                                                 str(misc_settings.scale*float(xyz[2]))+'\n')
-
-                    else:
-                        # Parse the DATA file specified by the user
-                        # and replace appropriate lines or fields with
-                        # the corresponding text from the DUMP file.
-                        descr_str = 'LAMMPS data from timestep '+frame_timestep_str
-                        if misc_settings.multi and (misc_settings.output_format == 'data'):
-                            out_file_name = data_settings.file_name + '.'\
-                                + str(num_frames_out)
-                            sys.stderr.write('  (creating file \"'+out_file_name+'\")\n')
-                            out_file = open(out_file_name, 'w')
-                        else:
-                            out_file = sys.stdout
-
-                        WriteFrameToData(out_file,
-                                         descr_str,
-                                         misc_settings,
-                                         data_settings,
-                                         frame_natoms,
-                                         frame_coords,
-                                         frame_coords_ixiyiz,
-                                         frame_vects,
-                                         frame_velocities,
-                                         frame_xlo_str, frame_xhi_str, 
-                                         frame_ylo_str, frame_yhi_str, 
-                                         frame_zlo_str, frame_zhi_str,
-                                         frame_xy_str, frame_xz_str, frame_yz_str)
-
-                        #if misc_settings.multi:
-                        #    out_file.close()
-
-
-                #if num_frames_in >= 0:
-                #    num_frames_in += 1
-
-
-                if read_last_frame:
-                    exit(0)
-
-
-        for warning_str in warning_strings:
-            sys.stderr.write(warning_str+'\n')
-
-
-
-    except (ValueError, InputError) as err:
-        sys.stderr.write('\n'+str(err)+'\n')
-        sys.exit(-1)
-
diff --git a/tools/moltemplate/src/extract_lammps_data.py b/tools/moltemplate/src/extract_lammps_data.py
deleted file mode 100755
index 4fe3ec743d..0000000000
--- a/tools/moltemplate/src/extract_lammps_data.py
+++ /dev/null
@@ -1,119 +0,0 @@
-#!/usr/bin/env python
-
-lammps_data_sections = set(['Atoms',
-                            'Masses',
-                            'Bonds',
-                            'Bond Coeffs',
-                            'Angles',
-                            'Angle Coeffs',
-                            'Dihedrals',
-                            'Dihedral Coeffs',
-                            'Impropers',
-                            'Improper Coeffs',
-                            'BondBond Coeffs',          # class2 angles
-                            'BondAngle Coeffs',         # class2 angles
-                            'MiddleBondTorsion Coeffs', # class2 dihedrals
-                            'EndBondTorsion Coeffs',    # class2 dihedrals
-                            'AngleTorsion Coeffs',      # class2 dihedrals
-                            'AngleAngleTorsion Coeffs', # class2 dihedrals
-                            'BondBond13 Coeffs',        # class2 dihedrals
-                            'AngleAngle Coeffs',        # class2 impropers
-                            'Angles By Type',   # new. not standard LAMMPS
-                            'Dihedrals By Type',# new. not standard LAMMPS
-                            'Angles By Type'])   # new. not standard LAMMPS
-
-
-def DeleteComments(string, 
-                   escape='\\', 
-                   comment_char='#'):
-    escaped_state = False
-    for i in range(0,len(string)):
-        if string[i] in escape:
-            if escaped_state:
-                escaped_state = False
-            else:
-                escaped_state = True
-        elif string[i] == comment_char:
-            if not escaped_state:
-                return string[0:i]
-    return string
-
-
-
-def ExtractDataSection(f,
-                       section_name, 
-                       comment_char = '#',
-                       include_section_name = False,
-                       return_line_nums = False):
-
-    inside_section = False
-    if section_name in ('header','Header'): #"Header" section includes beginning
-        inside_section = True
-
-    nonblank_encountered = False
-    nonheader_encountered = False
-
-    i = 0
-    for line_orig in f:
-        return_this_line = False
-        line = DeleteComments(line_orig).strip()
-        if line in lammps_data_sections:
-            nonheader_encountered = True
-        if section_name in ('header', 'Header'):
-            # The "header" section includes all lines at the beginning of the
-            # before any other section is encountered.
-            if nonheader_encountered:
-                return_this_line = False
-            else:
-                return_this_line = True
-        elif line == section_name:
-            inside_section = True
-            nonblank_encountered = False
-            if include_section_name:
-                return_this_line = True
-        # A block of blank lines (which dont immediately follow
-        # the section_name) signal the end of a section:
-        elif len(line) == 0:
-            if inside_section and include_section_name:
-                return_this_line = True
-            if nonblank_encountered:
-                inside_section = False
-        elif line[0] != comment_char:
-            if inside_section:
-                nonblank_encountered = True
-                return_this_line = True
-
-        if return_this_line:
-            if return_line_nums:
-                yield i
-            else:
-                yield line_orig
-            
-        i += 1
-
-
-
-if __name__ == "__main__":
-
-    import sys
-    lines = sys.stdin.readlines()
-    exclude_sections = False
-    if sys.argv[1] == '-n':
-        exclude_sections = True
-        del sys.argv[1]
-
-    if not exclude_sections:
-        for section_name in sys.argv[1:]:
-            for line in ExtractDataSection(lines, section_name):
-                sys.stdout.write(line)
-    else:
-        line_nums_exclude = set([])
-        for section_name in sys.argv[1:]:
-            for line_num in ExtractDataSection(lines, 
-                                               section_name, 
-                                               include_section_name=True,
-                                               return_line_nums=True):
-                line_nums_exclude.add(line_num)
-        for i in range(0, len(lines)):
-            if i not in line_nums_exclude:
-                sys.stdout.write(lines[i])
diff --git a/tools/moltemplate/src/ltemplify.py b/tools/moltemplate/src/ltemplify.py
deleted file mode 100755
index a71af2598d..0000000000
--- a/tools/moltemplate/src/ltemplify.py
+++ /dev/null
@@ -1,2236 +0,0 @@
-#!/usr/bin/env python
-# -*- coding: utf-8 -*-
-
-# Author: Andrew Jewett (jewett.aij at g mail)
-#         http://www.chem.ucsb.edu/~sheagroup
-# License: 3-clause BSD License  (See LICENSE.TXT)
-# Copyright (c) 2012, Regents of the University of California
-# All rights reserved.
-
-"""
-ltemplify.py
-
-The "ltemplify.py" script can be used to convert existing LAMMPS
-input script and data files into a single .lt file 
-(which includes both topology and force-field information 
- for a single molecule in your system).
-
-Example:
-
-   ltemplify.py -name Mol file.in file.data > mol.lt
-
-This creates a template for a new type of molecule (named "Mol"),
-consisting of all the atoms in the lammps files you included,
-and saves this data in a single ttree file ("mol.lt").
-This file can be used with moltemplate (ttree) to
-define large systems containing this molecule.
-
-"""
-
-import sys
-from ttree_lex import *
-from lttree_styles import *
-
-
-
-def Intify(s):
-    if s.isdigit():
-        return int(s)
-    elif s[0:2] == 'id':
-        return int(s[2:])
-    elif s[0:4] == 'type':
-        return int(s[4:])
-    else:
-        return s
-
-def StringToInterval(sel_str, slice_delim='*'):
-    i_slice = sel_str.find(slice_delim)
-
-    if i_slice == -1:
-        if sel_str.isdigit():
-            a = int(sel_str)
-            b = int(sel_str)
-        else:
-            a = sel_str
-            b = sel_str
-        
-    else:
-        a = sel_str[:i_slice]
-        b = sel_str[i_slice+len(slice_delim):]
-
-        if (((len(a)>0) and (not a.isdigit())) or
-            ((len(b)>0) and (not b.isdigit()))):
-            raise InputError('Error: invalid selection string \"'+
-                             sel_str+'\"\n')
-        if (len(a) > 0):
-            a = int(a)
-        else:
-            a = None
-
-        if (len(b) > 0):
-            b = int(b)
-        else:
-            b = None
-
-    return a,b
-
-
-# Selections are simply lists of 2-tuples (pairs) 
-
-def LammpsSelectToIntervals(sel_str, slice_delim='*', or_delim=', '):
-
-    """
-    This function converts a string such as "1*4 6 9*12" into 
-    a list of tuples, for example: [(1,4), (6,6), (9,12)]
-    In general, the of intervals has the form:
-       [(a1,b1), (a2,b2), (a3,b3), ... ]
-    
-    An atom is considered to belong to this selection 
-    if it happens to lie within the closed interval [a,b] 
-    for any pair of a,b values in the list of intervals. 
-    If for a given pair a,b, either a or b is "None", then that a or b 
-    value is not used to disqualify membership in the interval. 
-    (Similar to -infinity or +infinity.  In other words if a is set to None, 
-     then to belong to the interval it is enough to be less than b.)
-
-    """
-    selection_list = []
-    #tokens = sel_str.split(or_delim) <-- Not what we want when len(or_delim)>1
-    tokens = LineLex.TextBlock2Lines(sel_str, or_delim, keep_delim=False)
-    for token in tokens:
-        token = token.strip()
-        (a,b) = StringToInterval(token, slice_delim)
-        selection_list.append((a, b))
-
-    return selection_list
-
-
-def IntervalListToMinMax(interval_list):
-    min_a = None
-    max_b = None
-    for (a,b) in interval_list:
-        if ((not (type(a) is int)) or (not (type(b) is int))):
-            return None,None #only integer min/max makes sense. otherwise skip
-
-        if (min_a == None) or (a < min_a):
-            min_a = a
-        if (max_b == None) or (b > max_b):
-            max_b = b
-    return min_a, max_b
-
-
-def BelongsToSel(i, sel):
-    if (i == None) or (sel == None) or (len(sel) == 0):
-        # If the user has not specified a selection for this category,
-        # then by default all objects are accepted
-        return True
-
-    elif (type(i) is str):
-        if i.isdigit():
-            i = int(i)
-        else:
-            return True
-
-    belongs = False
-    for interval in sel:
-        assert(len(interval) == 2)
-        if interval[0]:
-            if i >= interval[0]:
-                if (interval[1] == None) or (i <= interval[1]):
-                    belongs = True
-                    break
-        elif interval[1]:
-            if i <= interval[1]:
-                belongs = True
-                break
-        else:
-            # In that case, the user entered something like "*"
-            # which covers all possible numbers
-            belongs = True
-            break
-
-    return belongs
-
-
-
-try:
-
-    g_program_name = __file__.split('/')[-1]  # = 'ltemplify.py'
-    g_version_str  = '0.36'
-    g_date_str     = '2013-8-22'
-    sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+'\n')
-
-    non_empty_output = False
-    no_warnings = True
-    indent = 2
-    cindent = 0
-    atomid_selection = []
-    atomtype_selection = []
-    molid_selection = []
-    mol_name = ''
-
-    min_sel_atomid = None
-    min_sel_atomtype = None
-    min_sel_bondid = None
-    min_sel_bondtype = None
-    min_sel_angleid = None
-    min_sel_angletype = None
-    min_sel_dihedralid = None
-    min_sel_dihedraltype = None
-    min_sel_improperid = None
-    min_sel_impropertype = None
-
-    max_sel_atomid = None
-    max_sel_atomtype = None
-    max_sel_bondid = None
-    max_sel_bondtype = None
-    max_sel_angleid = None
-    max_sel_angletype = None
-    max_sel_dihedralid = None
-    max_sel_dihedraltype = None
-    max_sel_improperid = None
-    max_sel_impropertype = None
-
-    needed_atomids = set([])
-    needed_atomtypes = set([])
-    needed_bondids = set([])
-    needed_bondtypes = set([])
-    needed_angleids = set([])
-    needed_angletypes = set([])
-    needed_dihedralids = set([])
-    needed_dihedraltypes = set([])
-    needed_improperids = set([])
-    needed_impropertypes = set([])
-
-    min_needed_atomtype = None
-    max_needed_atomtype = None
-    min_needed_bondtype = None
-    max_needed_bondtype = None
-    min_needed_angletype = None
-    max_needed_angletype = None
-    min_needed_dihedraltype = None
-    max_needed_dihedraltype = None
-    min_needed_impropertype = None
-    max_needed_impropertype = None
-
-
-    # To process the selections, we need to know the atom style:
-    atom_style_undefined = True
-
-    i_atomid   = None
-    i_atomtype = None
-    i_molid    = None
-
-    l_in_init     = []
-    l_in_settings = []
-    l_in_masses = []
-    l_in_pair_coeffs = []
-    l_in_bond_coeffs = []
-    l_in_angle_coeffs = []
-    l_in_dihedral_coeffs = []
-    l_in_improper_coeffs = []
-    l_data_masses = []
-    l_data_bond_coeffs = []
-    l_data_angle_coeffs = []
-    l_data_dihedral_coeffs = []
-    l_data_improper_coeffs = []
-    l_data_pair_coeffs = []
-    l_data_atoms = []
-    l_data_velocities = []
-    l_data_bonds = []
-    l_data_angles = []
-    l_data_dihedrals = []
-    l_data_impropers = []
-
-    # class2 force fields
-    l_data_bondbond_coeffs = []
-    l_data_bondangle_coeffs = []
-    l_data_middlebondtorsion_coeffs = []
-    l_data_endbondtorsion_coeffs = []
-    l_data_angletorsion_coeffs = []
-    l_data_angleangletorsion_coeffs = []
-    l_data_bondbond13_coeffs = []
-    l_data_angleangle_coeffs = []
-
-    # non-point-like particles:
-    l_data_ellipsoids = []
-    l_data_lines = []
-    l_data_triangles = []
-
-    # automatic generation of bonded interactions by type:
-    l_data_angles_by_type = []
-    l_data_dihedrals_by_type = []
-    l_data_impropers_by_type = []
-
-    atoms_already_read = False
-    some_pair_coeffs_read = False
-    complained_atom_style_mismatch = False
-    infer_types_from_comments = False
-
-
-    argv = sys.argv
-
-    i = 1
-
-    while i < len(argv):
-
-        #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n')
-
-        if argv[i] == '-columns':
-            if i+1 >= len(argv):
-                raise InputError('Error: the \"'+argv[i]+'\" argument should be followed by a quoted\n'
-                                 '       string which contains a space-delimited list of the names of\n'
-                                 '       of columns in the \"Atoms\" section of the LAMMPS data file.\n'
-                                 '       If the list contains the symbols:\n'
-                                 '    \"atom-ID\" or \"atomid\", they are interpreted\n'
-                                 '       as unique atom ID numbers, and columns named\n'
-                                 '    \"atom-type\" or \"atomtype\" are interpreted\n'
-                                 '       as atom types.  Finally, columns named\n'
-                                 '    \"molecule-ID\", \"molecule\", or \"mol-ID\", or \"mol\"\n'
-                                 '       are interpreted as unique molecule id numbers.\n'
-                                 'Example:\n'
-                                 '    '+argv[i]+' \'atom-ID atom-type q polarizability molecule-ID x y z\'\n'
-                                 '       defines a custom atom_style containing the properties\n'
-                                 '            atom-ID atom-type q polarizability molecule-ID x y z\n'
-                                 '    Make sure you enclose the entire list in quotes.\n');
-            column_names = argv[i+1].strip('\"\'').strip().split()
-            del(argv[i:i+2])
-
-        elif (argv[i] == '-ignore-comments'):
-            infer_types_from_comments = False
-            del(argv[i:i+1])
-
-        elif (argv[i] == '-infer-comments'):
-            infer_types_from_comments = True
-            del(argv[i:i+1])
-
-        elif ((argv[i] == '-name') or
-              (argv[i] == '-molname') or
-              (argv[i] == '-molecule-name') or
-              (argv[i] == '-molecule_name')):
-            if i+1 >= len(argv):
-                raise InputError('Error: '+argv[i]+' flag should be followed by a a molecule type name.\n')
-            cindent = 2
-            indent += cindent
-            mol_name = argv[i+1]
-            del(argv[i:i+2])
-
-        elif ((argv[i].lower() == '-atomstyle') or 
-              (argv[i].lower() == '-atom_style') or 
-              (argv[i].lower() == '-atom-style')):
-            if i+1 >= len(argv):
-                raise InputError('Error: '+argv[i]+' flag should be followed by a an atom_style name.\n'
-                                 '       (or single quoted string which includes a space-separated\n'
-                                 '       list of column names).\n')
-            atom_style_undefined = False
-            column_names = AtomStyle2ColNames(argv[i+1])
-            if (argv[i+1].strip().split()[0] in g_style_map):
-                l_in_init.append((' '*indent) + 'atom_style ' + argv[i+1] + '\n')
-            sys.stderr.write('\n    \"Atoms\" column format:\n')
-            sys.stderr.write('    '+(' '.join(column_names))+'\n')
-            i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names)
-            if i_molid:
-                sys.stderr.write('      (i_atomid='+str(i_atomid+1)+', i_atomtype='+str(i_atomtype+1)+', i_molid='+str(i_molid+1)+')\n\n')
-            else:
-                sys.stderr.write('      (i_atomid='+str(i_atomid+1)+', i_atomtype='+str(i_atomtype+1)+')\n')
-            del(argv[i:i+2])
-
-        elif ((argv[i].lower() == '-id') or 
-              #(argv[i].lower() == '-a') or 
-              #(argv[i].lower() == '-atoms') or 
-              (argv[i].lower() == '-atomid') or 
-              #(argv[i].lower() == '-atomids') or 
-              (argv[i].lower() == '-atom-id')
-              #(argv[i].lower() == '-atom-ids') or 
-              #(argv[i].lower() == '-$atom') or
-              #(argv[i].lower() == '-$atoms')
-              ):
-            if i+1 >= len(argv):
-                raise InputError('Error: '+argv[i]+' flag should be followed by a list of integers\n'
-                                 '       (or strings).  These identify the group of atoms you want to\n'
-                                 '       to include in the template you are creating.\n')
-            atomid_selection += LammpsSelectToIntervals(argv[i+1])
-            min_sel_atomid, max_sel_atomid = IntervalListToMinMax(atomid_selection)
-            del(argv[i:i+2])
-        elif ((argv[i].lower() == '-type') or 
-              #(argv[i].lower() == '-t') or 
-              (argv[i].lower() == '-atomtype') or 
-              (argv[i].lower() == '-atom-type')
-              #(argv[i].lower() == '-atomtypes') or 
-              #(argv[i].lower() == '-atom-types') or 
-              #(argv[i].lower() == '-@atom') or 
-              #(argv[i].lower() == '-@atoms') or 
-              #(argv[i].lower() == '-@atomtype') or
-              #(argv[i].lower() == '-@atomtypes')
-              ):
-            if i+1 >= len(argv):
-                raise InputError('Error: '+argv[i]+' flag should be followed by a list of integers.\n'
-                                 '       (or strings).  These identify the group of atom types you want to\n'
-                                 '       to include in the template you are creating.\n')
-            atomtype_selection += LammpsSelectToIntervals(argv[i+1])
-            min_sel_atomtype, max_sel_atomtype = IntervalListToMinMax(atomtype_selection)
-            del(argv[i:i+2])
-        elif ((argv[i].lower() == '-mol') or 
-              #(argv[i].lower() == '-m') or 
-              (argv[i].lower() == '-molid') or 
-              #(argv[i].lower() == '-molids') or 
-              (argv[i].lower() == '-mol-id') or 
-              #(argv[i].lower() == '-mol-ids') or 
-              #(argv[i].lower() == '-molecule') or 
-              (argv[i].lower() == '-moleculeid') or 
-              (argv[i].lower() == '-molecule-id')
-              #(argv[i].lower() == '-molecules') or 
-              #(argv[i].lower() == '-molecule-ids') or 
-              #(argv[i].lower() == '-$mol') or
-              #(argv[i].lower() == '-$molecule')
-              ):
-            if i+1 >= len(argv):
-                sys.stderr.write('Error: '+argv[i]+' flag should be followed by a list of integers.\n'
-                                 '       (or strings).  These identify the group of molecules you want to\n'
-                                 '       include in the template you are creating.\n')
-            molid_selection += LammpsSelectToIntervals(argv[i+1])
-            del(argv[i:i+2])
-        else:
-            i += 1
-
-
-    # atom type names
-    atomtypes_name2int = {}
-    atomtypes_int2name = {}
-    #atomids_name2int = {}  not needed
-    atomids_int2name = {}
-    atomids_by_type = {}
-
-
-    if atom_style_undefined:
-        # The default atom_style is "full"
-        column_names = AtomStyle2ColNames('full')
-        i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names)
-
-    #---------------------------------------------------------
-    #-- The remaining arguments are files that the user wants
-    #-- us to read and convert.  It is typical to have 
-    #-- multiple input files, because LAMMPS users often
-    #-- store their force field parameters in either the LAMMPS
-    #-- data files and input script files, or both.
-    #-- We want to search all of the LAMMPS input files in
-    #-- order to make sure we extracted all the force field
-    #-- parameters (coeff commands).
-    #---------------------------------------------------------
-
-    for i_arg in range(1,len(argv)):
-        fname = argv[i_arg]
-        try:
-            lammps_file = open(fname, 'r')
-        except IOError: 
-            raise InputError('Error: unrecognized argument (\"'+fname+'\"),\n'
-                             '       OR unable to open file:\n'
-                             '\n'
-                             '       \"'+fname+'\"\n'
-                             '       for reading.\n'
-                             '\n'
-                             '       (If you were not trying to open a file with this name,\n'
-                             '        then there is a problem in your argument list.)\n')
-
-        sys.stderr.write('reading file \"'+fname+'\"\n')
-
-        atomid2type = {}
-        atomid2mol  = {}
-        data_file_header_names = set(['LAMMPS Description',
-                                      'Atoms', 'Masses', 'Velocities', 'Bonds',
-                                      'Angles', 'Dihedrals', 'Impropers',
-                                      'Pair Coeffs', 
-                                      'Bond Coeffs', 'Angle Coeffs', 
-                                      'Dihedral Coeffs', 'Improper Coeffs',
-                                      #class2 force fields:
-                                      'BondBond Coeffs', 'BondAngle Coeffs',
-                                      'MiddleBondTorsion Coeffs', 'EndBondTorsion Coeffs',
-                                      'AngleTorsion Coeffs', 'AngleAngleTorsion Coeffs',
-                                      'BondBond13 Coeffs',
-                                      'AngleAngle Coeffs',
-                                      # non-point-like particles:
-                                      'Ellipsoids', 'Triangles', 'Lines',
-                                      #specifying bonded interactions by type:
-                                      'Angles By Type', 'Dihedrals By Type', 'Impropers By Type'
-                                      ])
-
-        lex=LineLex(lammps_file, fname)
-        lex.source_triggers = set(['include','import'])
-        # set up lex to accept most characters in file names:
-        lex.wordterminators = '(){}' + lex.whitespace
-        # set up lex to understand the "include" statement:
-        lex.source = 'include'
-        lex.escape = '\\'
-
-        while lex:
-            infile = lex.infile
-            lineno = lex.lineno
-            line = lex.ReadLine()
-            if (lex.infile != infile):
-                infile = lex.infile
-                lineno = lex.lineno
-
-            #sys.stderr.write('  processing \"'+line.strip()+'\", (\"'+infile+'\":'+str(lineno)+')\n')
-
-            if line == '':
-                break
-
-            tokens = line.strip().split()
-            if (len(tokens) > 0):
-                if ((tokens[0] == 'atom_style') and
-                    atom_style_undefined):
-                    
-                    sys.stderr.write('  Atom Style found. Processing: \"'+line.strip()+'\"\n')
-                    if atoms_already_read:
-                        raise InputError('Error: The file containing the \"atom_style\" command must\n'
-                                         '       come before the data file in the argument list.\n'
-                                         '       (The templify program needs to know the atom style before reading\n'
-                                         '       the data file.  Either change the order of arguments so that the\n'
-                                         '       LAMMPS input script file is processed before the data file, or use\n'
-                                         '       the \"-atom_style\" command line argument to specify the atom_style.)\n')
-
-                    column_names = AtomStyle2ColNames(line.split()[1])
-                    i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names)
-
-                    sys.stderr.write('\n    \"Atoms\" column format:\n')
-                    sys.stderr.write('    '+(' '.join(column_names))+'\n')
-                    if i_molid:
-                        sys.stderr.write('        (i_atomid='+str(i_atomid+1)+', i_atomtype='+str(i_atomtype+1)+', i_molid='+str(i_molid+1)+')\n\n')
-                    else:
-                        sys.stderr.write('        (i_atomid='+str(i_atomid+1)+', i_atomtype='+str(i_atomtype+1)+')\n\n')
-                    l_in_init.append((' '*indent)+line.lstrip())
-
-                elif (tokens[0] in set(['units',
-                                        'angle_style',
-                                        'bond_style',
-                                        'dihedral_style',
-                                        'impoper_style',
-                                        'min_style',
-                                        'pair_style',
-                                        'pair_modify',
-                                        'special_bonds',
-                                        'kspace_style',
-                                        'kspace_modify'])):
-                    l_in_init.append((' '*indent)+line.lstrip())
-
-                #if (line.strip() == 'LAMMPS Description'):
-                #    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                #    # skip over this section
-                #    while lex:
-                #        line = lex.ReadLine()
-                #        if line.strip() in data_file_header_names:
-                #            lex.push_raw_text(line) # <- Save line for later
-                #            break
-                  
-                elif (line.strip() == 'Atoms'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    atoms_already_read = True
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            if ((len(tokens) <= i_atomid) or
-                                (len(tokens) <= i_atomtype) or
-                                ((i_molid != None) and
-                                 (len(tokens) <= i_molid))):
-                                raise InputError('Error: The number of columns in the \"Atoms\" section does\n'
-                                                 '       not match the atom_style (see column name list above).\n')
-                            elif ((len(tokens) != len(column_names)) and 
-                                (not complained_atom_style_mismatch)):
-                                complained_atom_style_mismatch = True
-                                sys.stderr.write('Warning: The number of columns in the \"Atoms\" section does\n'
-                                                 '         not match the atom_style (see column name list above).\n')
-                                # this is not a very serious warning.
-                                #no_warnings = False <--no need. commenting out
-
-
-                            atomid   = Intify(tokens[i_atomid])
-                            atomtype = Intify(tokens[i_atomtype])
-
-                            molid = None
-                            if i_molid:
-                                molid = Intify(tokens[i_molid])
-
-                            atomid2type[atomid] = atomtype
-                            if i_molid:
-                                atomid2mol[atomid] = molid
-
-
-                            if (BelongsToSel(atomid, atomid_selection) and
-                                BelongsToSel(atomtype, atomtype_selection) and
-                                BelongsToSel(molid, molid_selection)):
-
-                                tokens[i_atomid] = '$atom:id'+tokens[i_atomid]
-                                #tokens[i_atomid] = '$atom:'+atomids_int2name[atomid]
-                                # fill atomtype_int2str[] with a default name (change later):
-                                #tokens[i_atomtype] = '@atom:type'+tokens[i_atomtype]
-                                atomtype = int(tokens[i_atomtype])
-                                atomtype_name = 'type'+tokens[i_atomtype]
-                                atomtypes_int2name[atomtype] = atomtype_name
-                                tokens[i_atomtype] = '@atom:'+atomtype_name
-
-                                # I can't use atomids_int2names or atomtypes_int2names yet
-                                # because they probably have not been defined yet.
-                                # (Instead assign these names in a later pass.)
-
-                                if i_molid:
-                                    tokens[i_molid]    = '$mol:id'+tokens[i_molid]
-                                l_data_atoms.append((' '*indent)+(' '.join(tokens)+'\n'))
-                                needed_atomids.add(atomid)
-                                needed_atomtypes.add(int(atomtype))
-
-                    for atomtype in needed_atomtypes:
-                        if type(atomtype) is int:
-                            if ((min_needed_atomtype == None) or
-                                (min_needed_atomtype > atomtype)):
-                                min_needed_atomtype = atomtype
-                            if ((max_needed_atomtype == None) or
-                                (max_needed_atomtype < atomtype)):
-                                max_needed_atomtype = atomtype
-
-
-                elif (line.strip() == 'Masses'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        # Read the next line of text but don't skip comments
-                        comment_char_backup = lex.commenters
-                        lex.commenters = ''
-                        line_orig = lex.ReadLine()
-                        lex.commenters = comment_char_backup
-
-                        comment_text = ''
-                        ic = line_orig.find('#')
-                        line = line_orig[:ic]
-                        if ic != -1:
-                            comment_text = line_orig[ic+1:].strip()
-                                
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            atomtype = Intify(tokens[0])
-                            atomtype_name = str(atomtype)
-
-                            if comment_text != '':
-                                comment_tokens = comment_text.split()
-                                # Assume the first word after the # is the atom type name
-                                atomtype_name = comment_tokens[0]
-
-                            if BelongsToSel(atomtype, atomtype_selection):
-                                #tokens[0] = '@atom:type'+tokens[0]
-                                l_data_masses.append((' '*indent)+(' '.join(tokens)+'\n'))
-                                # infer atom type names from comment strings?
-                                if infer_types_from_comments:
-                                    if atomtype_name in atomtypes_name2int:
-                                        raise InputError('Error: duplicate atom type names in mass section: \"'+atomtype_name+'\"\n'
-                                                         '       (By default '+g_program_name+' attempts to infer atom type names from\n'
-                                                         '       comments which appear in the \"Masses\" section of your data file.)\n'
-                                                         '       You can avoid this error by adding the \"-ignore-comments\" argument.\n')
-                                    atomtypes_name2int[atomtype_name] = atomtype
-                                    atomtypes_int2name[atomtype] = atomtype_name
-                                else:
-                                    atomtypes_int2name[atomtype] = 'type'+str(atomtype)
-
-
-                elif (line.strip() == 'Velocities'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            atomid  = Intify(tokens[0])
-                            atomtype = None
-                            if atomid in atomid2type:
-                                atomtype = atomid2type[atomid]
-                            moldid = None
-                            if atomid in atomid2mol:
-                                molid = atomid2mol[atomid]
-                            if (BelongsToSel(atomid, atomid_selection) and
-                                BelongsToSel(atomtype, atomtype_selection) and
-                                BelongsToSel(molid, molid_selection)):
-                                #tokens[0] = '$atom:id'+tokens[0]
-                                tokens[0] = '$atom:'+atomids_int2name[atomid]
-                                l_data_velocities.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                # non-point-like-particles:
-                elif (line.strip() == 'Ellipsoids'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            atomid  = Intify(tokens[0])
-                            atomtype = None
-                            if atomid in atomid2type:
-                                atomtype = atomid2type[atomid]
-                            moldid = None
-                            if atomid in atomid2mol:
-                                molid = atomid2mol[atomid]
-                            if (BelongsToSel(atomid, atomid_selection) and
-                                BelongsToSel(atomtype, atomtype_selection) and
-                                BelongsToSel(molid, molid_selection)):
-                                #tokens[0] = '$atom:id'+tokens[0]
-                                tokens[0] = '$atom:'+atomids_int2name[atomid]
-                                l_data_ellipsoids.append((' '*indent)+(' '.join(tokens)+'\n'))
-                elif (line.strip() == 'Lines'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            atomid  = Intify(tokens[0])
-                            atomtype = None
-                            if atomid in atomid2type:
-                                atomtype = atomid2type[atomid]
-                            moldid = None
-                            if atomid in atomid2mol:
-                                molid = atomid2mol[atomid]
-                            if (BelongsToSel(atomid, atomid_selection) and
-                                BelongsToSel(atomtype, atomtype_selection) and
-                                BelongsToSel(molid, molid_selection)):
-                                #tokens[0] = '$atom:id'+tokens[0]
-                                tokens[0] = '$atom:'+atomids_int2name[atomid]
-                                l_data_lines.append((' '*indent)+(' '.join(tokens)+'\n'))
-                elif (line.strip() == 'Triangles'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            atomid  = Intify(tokens[0])
-                            atomtype = None
-                            if atomid in atomid2type:
-                                atomtype = atomid2type[atomid]
-                            moldid = None
-                            if atomid in atomid2mol:
-                                molid = atomid2mol[atomid]
-                            if (BelongsToSel(atomid, atomid_selection) and
-                                BelongsToSel(atomtype, atomtype_selection) and
-                                BelongsToSel(molid, molid_selection)):
-                                #tokens[0] = '$atom:id'+tokens[0]
-                                tokens[0] = '$atom:'+atomids_int2name[atomid]
-                                l_data_triangles.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (line.strip() == 'Bonds'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            if (len(tokens) < 4):
-                                raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
-                                                 '       Nonsensical line in Bonds section:\n'
-                                                 '       \"'+line.strip()+'\"\n')
-                            #tokens[0] = '$bond:id'+tokens[0]
-                            #tokens[1] = '@bond:type'+tokens[1]
-                            atomids = [None, None]
-                            atomtypes = [None, None]
-                            molids = [None, None]
-                            in_selections = True
-                            some_in_selection = False
-                            for n in range(0,2):
-                                atomids[n]  = Intify(tokens[2+n])
-                                if atomids[n] in atomid2type:
-                                    atomtypes[n] = atomid2type[atomids[n]]
-                                if atomids[n] in atomid2mol:
-                                    molids[n] = atomid2mol[atomids[n]]
-                                if (BelongsToSel(atomids[n], atomid_selection) and
-                                    BelongsToSel(atomtypes[n], atomtype_selection) and
-                                    BelongsToSel(molids[n], molid_selection)):
-                                    #tokens[2+n] = '$atom:id'+tokens[2+n]
-                                    #tokens[2+n] = '$atom:'+atomids_int2name[atomids[n]]
-                                    some_in_selection = True
-                                else:
-                                    in_selections = False
-                            if in_selections:
-                                l_data_bonds.append((' '*indent)+(' '.join(tokens)+'\n'))
-                            elif some_in_selection:
-                                sys.stderr.write('WARNING: SELECTION BREAKS BONDS\n')
-                                sys.stderr.write('         (between atom ids: ')
-
-                                for n in range(0,2):
-                                    sys.stderr.write(str(atomids[n])+' ')
-                                sys.stderr.write(')\n'
-                                                 '         The atoms you selected are bonded\n'
-                                                 '         to other atoms you didn\'t select.\n'
-                                                 '         Are you sure you selected the correct atoms?\n')
-                                no_warnings = False
-
-
-
-                elif (line.strip() == 'Angles'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line == '':
-                            break
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            if (len(tokens) < 5):
-                                raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
-                                                 '       Nonsensical line in Angles section:\n'
-                                                 '       \"'+line.strip()+'\"\n')
-                            #tokens[0] = '$angle:id'+tokens[0]
-                            #tokens[1] = '@angle:type'+tokens[1]
-                            atomids = [None, None, None]
-                            atomtypes = [None, None, None]
-                            molids = [None, None, None]
-                            in_selections = True
-                            some_in_selection = False
-                            for n in range(0,3):
-                                atomids[n]  = Intify(tokens[2+n])
-                                if atomids[n] in atomid2type:
-                                    atomtypes[n] = atomid2type[atomids[n]]
-                                if atomids[n] in atomid2mol:
-                                    molids[n] = atomid2mol[atomids[n]]
-                                if (BelongsToSel(atomids[n], atomid_selection) and
-                                    BelongsToSel(atomtypes[n], atomtype_selection) and
-                                    BelongsToSel(molids[n], molid_selection)):
-                                    #tokens[2+n] = '$atom:id'+tokens[2+n]
-                                    #tokens[2+n] = '$atom:'+atomids_int2name[atomids[n]]
-                                    some_in_selection = True
-                                else:
-                                    in_selections = False
-                            if in_selections:
-                                l_data_angles.append((' '*indent)+(' '.join(tokens)+'\n'))
-                            elif some_in_selection:
-                                sys.stderr.write('WARNING: SELECTION BREAKS ANGLES\n')
-                                sys.stderr.write('         (between atom ids: ')
-                                for n in range(0,3):
-                                    sys.stderr.write(str(atomids[n])+' ')
-                                sys.stderr.write(')\n'
-                                                 '         The atoms you selected participate in 3-body \"Angle\"\n'
-                                                 '         interactions with other atoms you didn\'t select.\n'
-                                                 '         (They will be ignored.)\n'
-                                                 '         Are you sure you selected the correct atoms?\n')
-                                no_warnings = False
-
-
-                elif (line.strip() == 'Dihedrals'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            if (len(tokens) < 6):
-                                raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
-                                                 '       Nonsensical line in Dihedrals section:\n'
-                                                 '       \"'+line.strip()+'\"\n')
-                            #tokens[0] = '$dihedral:id'+tokens[0]
-                            #tokens[1] = '@dihedral:type'+tokens[1]
-                            atomids = [None, None, None, None]
-                            atomtypes = [None, None, None, None]
-                            molids = [None, None, None, None]
-                            in_selections = True
-                            some_in_selection = False
-                            for n in range(0,4):
-                                atomids[n]  = Intify(tokens[2+n])
-                                if atomids[n] in atomid2type:
-                                    atomtypes[n] = atomid2type[atomids[n]]
-                                if atomids[n] in atomid2mol:
-                                    molids[n] = atomid2mol[atomids[n]]
-                                if (BelongsToSel(atomids[n], atomid_selection) and
-                                    BelongsToSel(atomtypes[n], atomtype_selection) and
-                                    BelongsToSel(molids[n], molid_selection)):
-                                    #tokens[2+n] = '$atom:id'+tokens[2+n]
-                                    #tokens[2+n] = '$atom:'+atomids_int2name[atomids[n]]
-                                    some_in_selection = True
-                                else:
-                                    in_selections = False
-                            if in_selections:
-                                l_data_dihedrals.append((' '*indent)+(' '.join(tokens)+'\n'))
-                            elif some_in_selection:
-                                sys.stderr.write('WARNING: SELECTION BREAKS DIHEDRALS\n')
-                                sys.stderr.write('         (between atom ids: ')
-                                for n in range(0,4):
-                                    sys.stderr.write(str(atomids[n])+' ')
-                                sys.stderr.write(')\n'
-                                                 '         The atoms you selected participate in 4-body \"Dihedral\"\n'
-                                                 '         interactions with other atoms you didn\'t select.\n'
-                                                 '         (They will be ignored.)\n'
-                                                 '         Are you sure you selected the correct atoms?\n')
-                                no_warnings = False
-
-
-                elif (line.strip() == 'Impropers'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            if (len(tokens) < 6):
-                                raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
-                                                 '       Nonsensical line in Impropers section:\n'
-                                                 '       \"'+line.strip()+'\"\n')
-                            #tokens[0] = '$improper:id'+tokens[0]
-                            #tokens[1] = '@improper:type'+tokens[1]
-                            atomids = [None, None, None, None]
-                            atomtypes = [None, None, None, None]
-                            molids = [None, None, None, None]
-                            in_selections = True
-                            some_in_selection = False
-                            for n in range(0,4):
-                                atomids[n]  = Intify(tokens[2+n])
-                                if atomids[n] in atomid2type:
-                                    atomtypes[n] = atomid2type[atomids[n]]
-                                if atomids[n] in atomid2mol:
-                                    molids[n] = atomid2mol[atomids[n]]
-                                if (BelongsToSel(atomids[n], atomid_selection) and
-                                    BelongsToSel(atomtypes[n], atomtype_selection) and
-                                    BelongsToSel(molids[n], molid_selection)):
-                                    #tokens[2+n] = '$atom:id'+tokens[2+n]
-                                    #tokens[2+n] = '$atom:'+atomids_int2name[atomids[n]]
-                                    some_in_selection = True
-                                else:
-                                    in_selections = False
-                            if in_selections:
-                                l_data_impropers.append((' '*indent)+(' '.join(tokens)+'\n'))
-                            elif some_in_selection:
-                                sys.stderr.write('WARNING: SELECTION BREAKS IMPROPERS\n')
-                                sys.stderr.write('         (between atom ids: ')
-                                for n in range(0,4):
-                                    sys.stderr.write(str(atomids[n])+' ')
-                                sys.stderr.write(')\n'
-                                                 '         The atoms you selected participate in 4-body \"Improper\"\n'
-                                                 '         interactions with other atoms you didn\'t select.\n'
-                                                 '         (They will be ignored.)\n'
-                                                 '         Are you sure you selected the correct atoms?\n')
-                                no_warnings = False
-
-
-                elif (line.strip() == 'Bond Coeffs'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            #tokens[0] = '@bond:type'+tokens[0]
-                            l_data_bond_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (line.strip() == 'Angle Coeffs'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            #tokens[0] = '@angle:type'+tokens[0]
-                            l_data_angle_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (line.strip() == 'Dihedral Coeffs'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            #tokens[0] = '@dihedral:type'+tokens[0]
-                            l_data_dihedral_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (line.strip() == 'Improper Coeffs'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            #tokens[0] = '@improper:type'+tokens[0]
-                            l_data_improper_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (line.strip() == 'Pair Coeffs'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    some_pair_coeffs_read = True
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            if (len(tokens) < 2):
-                                raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
-                                                 '       Nonsensical line in Pair Coeffs section:\n'
-                                                 '       \"'+line.strip()+'\"\n')
-                            atomtype_i_str = tokens[0]
-                            if '*' in atomtype_i_str:
-                                raise InputError('PROBLEM near or before '+ErrorLeader(infile, lineno)+'\n'
-                                                 '         As of 2012-7, moltemplate forbids use of the "\*\" wildcard\n'
-                                                 '         character in the \"Pair Coeffs\" section.\n')
-                            else:
-                                i = int(atomtype_i_str)
-                                if ((not i) or 
-                                    BelongsToSel(i, atomtype_selection)):
-                                    i_str = '@atom:type'+str(i)
-                                    tokens[0] = i_str
-                                    l_data_pair_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (tokens[0] == 'pair_coeff'):
-                    some_pair_coeffs_read = True
-                    if (len(tokens) < 3):
-                        raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
-                                         '       Nonsensical pair_coeff command:\n'
-                                         '       \"'+line.strip()+'\"\n')
-                    l_in_pair_coeffs.append(' '*indent+line.strip())
-
-                elif (tokens[0] == 'mass'):
-                    some_pair_coeffs_read = True
-                    if (len(tokens) < 3):
-                        raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
-                                         '       Nonsensical \"mass\" command:\n'
-                                         '       \"'+line.strip()+'\"\n')
-                    l_in_masses.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (tokens[0] == 'bond_coeff'):
-                    if (len(tokens) < 2):
-                        raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
-                                         '       Nonsensical bond_coeff command:\n'
-                                         '       \"'+line.strip()+'\"\n')
-                    #tokens[1] = '@bond:type'+tokens[1]
-                    l_in_bond_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (tokens[0] == 'angle_coeff'):
-                    if (len(tokens) < 2):
-                        raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
-                                         '       Nonsensical angle_coeff command:\n'
-                                         '       \"'+line.strip()+'\"\n')
-                    #tokens[1] = '@angle:type'+tokens[1]
-                    l_in_angle_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (tokens[0] == 'dihedral_coeff'):
-                    if (len(tokens) < 2):
-                        raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
-                                         '       Nonsensical dihedral_coeff command:\n'
-                                         '       \"'+line.strip()+'\"\n')
-                    #tokens[1] = '@dihedral:type'+tokens[1]
-                    l_in_dihedral_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
-                elif (tokens[0] == 'improper_coeff'):
-                    if (len(tokens) < 2):
-                        raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
-                                         '       Nonsensical improper_coeff command:\n'
-                                         '       \"'+line.strip()+'\"\n')
-                    #tokens[1] = '@improper:type'+tokens[1]
-                    l_in_improper_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-
-                # -- class2 force fields --
-                elif (line.strip() == 'BondBond Coeffs'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            tokens[0] = '@angle:type'+tokens[0]
-                            l_data_bondbond_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (line.strip() == 'BondAngle Coeffs'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            tokens[0] = '@angle:type'+tokens[0]
-                            l_data_bondangle_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (line.strip() == 'MiddleBondTorsion Coeffs'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            tokens[0] = '@dihedral:type'+tokens[0]
-                            l_data_middlebondtorsion_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (line.strip() == 'EndBondTorsion Coeffs'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            tokens[0] = '@dihedral:type'+tokens[0]
-                            l_data_endbondtorsion_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (line.strip() == 'AngleTorsion Coeffs'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            tokens[0] = '@dihedral:type'+tokens[0]
-                            l_data_angletorsion_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (line.strip() == 'AngleAngleTorsion Coeffs'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            tokens[0] = '@dihedral:type'+tokens[0]
-                            l_data_angleangletorsion_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (line.strip() == 'BondBond13 Coeffs'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            tokens[0] = '@dihedral:type'+tokens[0]
-                            l_data_bondbond13_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (line.strip() == 'AngleAngle Coeffs'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            tokens[0] = '@improper:type'+tokens[0]
-                            l_data_angleangle_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (line.strip() == 'Angles By Type'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            tokens[0] = '@angle:type'+tokens[0]
-                            l_data_angles_by_type.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (line.strip() == 'Dihedrals By Type'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            tokens[0] = '@dihedral:type'+tokens[0]
-                            l_data_dihedrals_by_type.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (line.strip() == 'Impropers By Type'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            tokens[0] = '@improper:type'+tokens[0]
-                            l_data_impropers_by_type.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                else:
-                    sys.stderr.write('  Ignoring line \"'+line.strip()+'\"\n')
-
-    sys.stderr.write('\n\n')
-
-    sys.stderr.write('  processing \"Atoms\" section (')
-
-    # post-processing:
-
-    if len(l_data_masses) == 0:
-        infer_types_from_comments = False
-
-    # Pass 1 through l_data_atoms:
-    # Now do a second-pass throught the "l_data_atoms" section, and 
-    # finish dealing with "infer_types_from_comments".
-    # During this pass, peplace the atomtype names and atomid names with 
-    # atom type names which were inferred from comments read earlier.
-
-    sys.stderr.write('pass1')
-    for i in range(0, len(l_data_atoms)):
-        tokens = l_data_atoms[i].split()
-        atomid = tokens[i_atomid]
-        if atomid.find('$atom:') == 0:
-            atomid = atomid[6:]
-            # convert to an integer
-            atomid = Intify(atomid)
-
-        if infer_types_from_comments:
-            atomtype = tokens[i_atomtype]
-            # remove the "@atom:" prefix (we will put it back later)
-            if atomtype.find('@atom:') == 0:
-                atomtype = atomtype[6:]
-            # convert to an integer
-            atomtype = Intify(atomtype)
-            atomtype_name = atomtypes_int2name[atomtype]
-            if atomtype in atomids_by_type:
-                l_atomids = atomids_by_type[atomtype]
-                prev_count = len(l_atomids)
-                # lookup the most recently added atom of this type:
-                #prev_atomid_name = l_atomids[-1]
-                #ic = prev_atomid_name.rfind('_')
-                #prev_count = int(prev_atomid_name[ic+1:])
-                atomid_name = atomtype_name+'_'+str(prev_count+1)
-                atomids_by_type[atomtype].append(atomid)
-            else:
-                atomids_by_type[atomtype] = [atomid]
-                atomid_name = atomtype_name+'_1'
-            atomids_int2name[atomid] = atomid_name
-            #atomids_name2str[atomid_name] = atomid
-        else:
-            atomids_int2name[atomid] = 'id'+str(atomid)
-
-    sys.stderr.write(', pass2')
-    # Pass 2: If any atom types only appear once, simplify their atomid names.
-    for i in range(0, len(l_data_atoms)):
-        tokens = l_data_atoms[i].split()
-
-        # remove the "@atom:" prefix (we will put it back later)
-        atomtype = tokens[i_atomtype]
-        if atomtype.find('@atom:') == 0:
-            atomtype = atomtype[6:]
-        atomtype = Intify(atomtype)
-        if infer_types_from_comments:
-            if len(atomids_by_type[atomtype]) == 1:
-                atomid = tokens[i_atomid]
-                if atomid.find('$atom:') == 0:
-                    atomid = atomid[6:]
-                atomid = Intify(atomid)
-                atomtype_name = atomtypes_int2name[atomtype]
-                atomids_int2name[atomid] = atomtype_name
-
-    sys.stderr.write(', pass3')
-    # Pass 3: substitute the atomid names and atom type names into l_data_atoms
-    for i in range(0, len(l_data_atoms)):
-        tokens = l_data_atoms[i].split()
-        atomid = tokens[i_atomid]
-        if atomid.find('$atom:') == 0:
-            atomid = atomid[6:]
-            # convert to an integer
-            atomid = Intify(atomid)
-        atomtype = tokens[i_atomtype]
-        if atomtype.find('@atom:') == 0:
-            atomtype = atomtype[6:]
-        atomtype = Intify(atomtype)
-        tokens = l_data_atoms[i].split()
-        tokens[i_atomid] = '$atom:'+atomids_int2name[atomid]
-        tokens[i_atomtype] = '@atom:'+atomtypes_int2name[atomtype]
-        l_data_atoms[i] = (' '*indent)+(' '.join(tokens)+'\n')
-    sys.stderr.write(')\n')
-
-
-    if len(l_data_atoms) == 0:
-        raise InputError('Error('+g_program_name+'): You have no atoms in you selection!\n'
-                         '\n'
-                         '       Either you have chosen a set of atoms, molecules, or atom types which\n'
-                         '       does not exist, or there is a problem with (the format of) your\n'
-                         '       arguments. Check the documentation and examples.\n')
-
-
-    # --- Now delete items that were not selected from the other lists ---
-
-    # --- MASSES ---
-
-    # delete masses for atom types we don't care about anymore:
-    i_line = 0
-    while i_line < len(l_data_masses):
-        line = l_data_masses[i_line]
-        tokens = line.strip().split()
-        atomtype = Intify(tokens[0])
-        if ((not (atomtype in needed_atomtypes)) and
-            (not ((len(atomtype_selection) > 0) and
-                  BelongsToSel(atomtype, atomtype_selection)))):
-            del(l_data_masses[i_line])
-        else:
-            atomtype_name = atomtypes_int2name[atomtype]
-            tokens[0] = '@atom:'+atomtype_name
-            l_data_masses[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
-            i_line += 1
-
-
-
-    # --- PAIR COEFFS ---
-
-    # delete data_pair_coeffs for atom types we don't care about anymore:
-    i_line = 0
-    while i_line < len(l_data_pair_coeffs):
-        line = l_data_pair_coeffs[i_line]
-        tokens = line.strip().split()
-        assert(len(tokens) > 0)
-        split_colon = tokens[0].split(':')
-        assert(len(split_colon) == 2)
-        atomtype = Intify(split_colon[1])
-        if ((not (atomtype in needed_atomtypes)) and
-            (not ((len(atomtype_selection) > 0) and
-                  BelongsToSel(atomtype, atomtype_selection)))):
-            del(l_data_pair_coeffs[i_line])
-        else:
-            i_line += 1
-
-    # delete in_pair_coeffs for atom we don't care about anymore:
-    i_line = 0
-    while i_line < len(l_in_pair_coeffs):
-        line = l_in_pair_coeffs[i_line]
-        tokens = line.strip().split()
-        atomtype_i_str = tokens[1]
-        atomtype_j_str = tokens[2]
-        #if (('*' in atomtype_i_str) or
-        #    ('*' in atomtype_j_str)):
-        #    sys.stderr.write('WARNING: near or before '+ErrorLeader(infile, lineno)+'\n'
-        #                     '         pair_coeff command contains a \"*\" character.\n'
-        #                     '         Keep in mind that using moltemplate.sh you can manually change the\n'
-        #                     '         numbers assigned to each atom type (when using -a or -b).  Make sure\n'
-        #                     '         nor to accidentally change the order of atom types in one of these\n'
-        #                     '         pair_coeff commands.  For example, commands like\n'
-        #                     '            pair_coeff 10*4 20*10 0.15 3.6\n'
-        #                     '         can be generated by moltemplate.sh, however\n'
-        #                     '         they may be rejected by LAMMPS (because LAMMPS prefers this\n'
-        #                     '            pair_coeff 4*10 10*20 0.15 3.6)\n'
-        #                     '         Later on, you may want to check to make sure moltemplate.sh\n'
-        #                     '         is not doing this.  (Fortunately you never have to worry unless\n'
-        #                     '         you are using the -a or -b arguments with moltemplate.sh)\n')
-
-        if ('*' in atomtype_i_str):
-            atomtype_i_tokens = atomtype_i_str.split('*')
-
-            if atomtype_i_tokens[0] == '':
-                if (min_sel_atomtype and 
-                    (min_sel_atomtype < min_needed_atomtype)):
-                    i_a = min_sel_atomtype
-                else:
-                    i_a = min_needed_atomtype
-            else:
-                i_a = Intify(atomtype_i_tokens[0])
-
-            if atomtype_i_tokens[1] == '':
-                if (max_sel_atomtype and 
-                    (max_sel_atomtype > max_needed_atomtype)):
-                    i_b = max_sel_atomtype
-                else:
-                    i_b = max_needed_atomtype
-            else:
-                i_b = Intify(atomtype_i_tokens[1])
-
-        else:
-            i_a = i_b = Intify(atomtype_i_str)
-
-        i_a_final = None
-        i_b_final = None
-        for i in range(i_a, i_b+1):
-            if ((i in needed_atomtypes) or (min_sel_atomtype <= i)):
-                i_a_final = i
-                break
-        for i in reversed(range(i_a, i_b+1)):
-            if ((i in needed_atomtypes) or (max_sel_atomtype >= i)):
-                i_b_final = i
-                break
-
-        #if i_a_final and i_b_final:
-        #    if i_a_final == i_b_final:
-        #        i_str = '@atom:type'+str(i_a_final)
-        #        tokens[1] = i_str
-        #    else:
-        #        i_str = '@{atom:type'+str(i_a_final)+'}*@{atom:type'+str(i_b_final)+'}'
-
-
-
-        if ('*' in atomtype_j_str):
-            atomtype_j_tokens = atomtype_j_str.split('*')
-
-            if atomtype_j_tokens[0] == '':
-                if (min_sel_atomtype and 
-                    (min_sel_atomtype < min_needed_atomtype)):
-                    j_a = min_sel_atomtype
-                else:
-                    j_a = min_needed_atomtype
-            else:
-                j_a = Intify(atomtype_j_tokens[0])
-
-            if atomtype_j_tokens[1] == '':
-                if (max_sel_atomtype and 
-                    (max_sel_atomtype > max_needed_atomtype)):
-                    j_b = max_sel_atomtype
-                else:
-                    j_b = max_needed_atomtype
-            else:
-                j_b = Intify(atomtype_j_tokens[1])
-
-        else:
-            j_a = j_b = Intify(atomtype_j_str)
-
-        j_a_final = None
-        j_b_final = None
-        for j in range(j_a, j_b+1):
-            if ((j in needed_atomtypes) or (min_sel_atomtype <= j)):
-                j_a_final = j
-                break
-        for j in reversed(range(j_a, j_b+1)):
-            if ((j in needed_atomtypes) or (max_sel_atomtype >= j)):
-                j_b_final = j
-                break
-
-        #if j_a_final and j_b_final:
-        #    if j_a_final == j_b_final:
-        #        j_str = '@atom:type'+str(j_a_final)
-        #        tokens[1] = j_str
-        #    else:
-        #        j_str = '@{atom:type'+str(j_a_final)+'}*@{atom:type'+str(j_b_final)+'}'
-
-
-
-        if not (i_a_final and i_b_final and j_a_final and j_b_final):
-            del(l_in_pair_coeffs[i_line])
-        elif (('*' in atomtype_i_str) or ('*' in atomtype_j_str)):
-            del(l_in_pair_coeffs[i_line])
-            for i in range(i_a_final, i_b_final+1):
-                for j in range(j_a_final, j_b_final+1):
-                    if j >= i:
-                        #tokens[1] = '@atom:type'+str(i)
-                        #tokens[2] = '@atom:type'+str(j)
-                        tokens[1] = '@atom:'+atomtypes_int2name[i]
-                        tokens[2] = '@atom:'+atomtypes_int2name[j]
-                        l_in_pair_coeffs.insert(i_line, 
-                                                (' '*indent)+(' '.join(tokens)+'\n'))
-                        i_line += 1
-        else:
-            #tokens[1] = '@atom:type'+tokens[1]
-            #tokens[2] = '@atom:type'+tokens[2]
-            tokens[1] = '@atom:'+atomtypes_int2name[int(tokens[1])]
-            tokens[2] = '@atom:'+atomtypes_int2name[int(tokens[2])]
-            l_in_pair_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
-            i_line += 1
-
-
-
-
-    # delete mass commands for atom types we don't care about anymore:
-    i_line = 0
-    while i_line < len(l_in_masses):
-        line = l_in_masses[i_line]
-        tokens = line.strip().split()
-        atomtype_i_str = tokens[1]
-        #if (('*' in atomtype_i_str) or
-        #    ('*' in atomtype_j_str)):
-        #    sys.stderr.write('WARNING: near or before '+ErrorLeader(infile, lineno)+'\n'
-        #                     '         pair_coeff command contains a \"*\" character.\n'
-        #                     '         Keep in mind that using moltemplate.sh you can manually change the\n'
-        #                     '         numbers assigned to each atom type (when using -a or -b).  Make sure\n'
-        #                     '         nor to accidentally change the order of atom types in one of these\n'
-        #                     '         pair_coeff commands.  For example, commands like\n'
-        #                     '            pair_coeff 10*4 20*10 0.15 3.6\n'
-        #                     '         can be generated by moltemplate.sh, however\n'
-        #                     '         they may be rejected by LAMMPS (because LAMMPS prefers this\n'
-        #                     '            pair_coeff 4*10 10*20 0.15 3.6)\n'
-        #                     '         Later on, you may want to check to make sure moltemplate.sh\n'
-        #                     '         is not doing this.  (Fortunately you never have to worry unless\n'
-        #                     '         you are using the -a or -b arguments with moltemplate.sh)\n')
-
-        if ('*' in atomtype_i_str):
-            atomtype_i_tokens = atomtype_i_str.split('*')
-
-            if atomtype_i_tokens[0] == '':
-                if (min_sel_atomtype and 
-                    (min_sel_atomtype < min_needed_atomtype)):
-                    i_a = min_sel_atomtype
-                else:
-                    i_a = min_needed_atomtype
-            else:
-                i_a = Intify(atomtype_i_tokens[0])
-
-            if atomtype_i_tokens[1] == '':
-                if (max_sel_atomtype and 
-                    (max_sel_atomtype > max_needed_atomtype)):
-                    i_b = max_sel_atomtype
-                else:
-                    i_b = max_needed_atomtype
-            else:
-                i_b = Intify(atomtype_i_tokens[1])
-
-        else:
-            i_a = i_b = Intify(atomtype_i_str)
-
-        i_a_final = None
-        i_b_final = None
-        for i in range(i_a, i_b+1):
-            if ((i in needed_atomtypes) or (min_sel_atomtype <= i)):
-                i_a_final = i
-                break
-        for i in reversed(range(i_a, i_b+1)):
-            if ((i in needed_atomtypes) or (max_sel_atomtype >= i)):
-                i_b_final = i
-                break
-        #if i_a_final and i_b_final:
-        #    if i_a_final == i_b_final:
-        #        i_str = '@atom:type'+str(i_a_final)
-        #        tokens[1] = i_str
-        #    else:
-        #        i_str = '@{atom:type'+str(i_a_final)+'}*@{atom:type'+str(i_b_final)+'}'
-
-        if not (i_a_final and i_b_final and j_a_final and j_b_final):
-            del(l_in_masses[i_line])
-        elif ('*' in atomtype_i_str):
-            del(l_in_masses[i_line])
-            for i in range(i_a_final, i_b_final+1):
-                #tokens[1] = '@atom:type'+str(i)
-                tokens[1] = '@atom:'+atomtypes_int2name[i]
-                # CONTINUEHERE: CHECK THAT THIS IS WORKING
-                l_in_masses.insert(i_line, (' '*indent)+(' '.join(tokens)+'\n'))
-                i_line += 1
-        else:
-            assert(i_a == i_b)
-            #tokens[1] = '@atom:type'+str(i_a)
-            tokens[1] = '@atom:'+atomtypes_int2name[i_a]
-            # CONTINUEHERE: CHECK THAT THIS IS WORKING
-            l_in_masses[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
-            i_line += 1
-
-
-
-
-    # --- BONDS AND BOND COEFFS ---
-
-    # delete lines from data_bonds if they involve atoms we don't care about
-    i_line = 0
-    while i_line < len(l_data_bonds):
-        line = l_data_bonds[i_line]
-        tokens = line.strip().split()
-        assert(len(tokens) == 4)
-
-        bondid   = Intify(tokens[0])
-        bondtype = Intify(tokens[1])
-        atomid1  = Intify(tokens[2])
-        atomid2  = Intify(tokens[3])
-        #if ((atomid1 in needed_atomids) and
-        #    (atomid2 in needed_atomids)):
-        tokens[0] = '$bond:id'+str(bondid)
-        tokens[1] = '@bond:type'+str(bondtype)
-        #tokens[2] = '$atom:id'+str(atomid1)
-        #tokens[3] = '$atom:id'+str(atomid2)
-        tokens[2] = '$atom:'+atomids_int2name[atomid1]
-        tokens[3] = '$atom:'+atomids_int2name[atomid2]
-        needed_bondids.add(bondid)
-        needed_bondtypes.add(bondtype)
-        l_data_bonds[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
-        i_line += 1
-        #else:
-        #    del(l_data_bonds[i_line])
-
-    # delete data_bond_coeffs for bondtypes we don't care about anymore:
-    i_line = 0
-    while i_line < len(l_data_bond_coeffs):
-        line = l_data_bond_coeffs[i_line]
-        tokens = line.strip().split()
-        bondtype = Intify(tokens[0])
-        if (not (bondtype in needed_bondtypes)):
-            del(l_data_bond_coeffs[i_line])
-        else:
-            tokens[0] = '@bond:type'+str(bondtype)
-            l_data_bond_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
-            i_line += 1
-
-    # delete in_bond_coeffs for bondtypes we don't care about anymore:
-    for bondtype in needed_bondtypes:
-        if type(bondtype) is int:
-            if ((min_needed_bondtype == None) or
-                (min_needed_bondtype > bondtype)):
-                min_needed_bondtype = bondtype
-            if ((max_needed_bondtype == None) or
-                (max_needed_bondtype < bondtype)):
-                max_needed_bondtype = bondtype
-    i_line = 0
-    while i_line < len(l_in_bond_coeffs):
-        line = l_in_bond_coeffs[i_line]
-        tokens = line.strip().split()
-        bondtype_str = tokens[1]
-
-        if ('*' in bondtype_str):
-            bondtype_tokens = bondtype_str.split('*')
-
-            if bondtype_tokens[0] == '':
-                i_a = min_needed_bondtype
-            else:
-                i_a = Intify(bondtype_tokens[0])
-
-            if bondtype_tokens[1] == '':
-                i_b = max_needed_bondtype
-            else:
-                i_b = Intify(bondtype_tokens[1])
-
-        else:
-            i_a = Intify(bondtype_str)
-            i_b = i_a
-
-        if i_a < min_needed_bondtype:
-            i_a = min_needed_bondtype
-        if i_b > max_needed_bondtype:
-            i_b = max_needed_bondtype
-
-        #if i_a == i_b:
-        #    i_str = '@bond:type'+str(i_a)
-        #    tokens[1] = i_str
-        #else:
-        #    i_str = '@{bond:type'+str(j_a)+'}*@{bond:type'+str(j_b)+'}'
-
-        if ('*' in bondtype_str):
-            del(l_in_bond_coeffs[i_line])
-            for i in range(i_a, i_b+1):
-                if (i in needed_bondtypes):
-                    tokens[1] = '@bond:type'+str(i)
-                    l_in_bond_coeffs.insert(i_line, 
-                                            (' '*indent)+(' '.join(tokens)+'\n'))
-                    i_line += 1
-        else:
-            if i_a < i_b:
-                raise InputError('Error: number of bond types in data file is not consistent with the\n'
-                                 '       number of bond types you have define bond_coeffs for.\n')
-            if (i_a == i_b) and (i_a in needed_bondtypes):
-                tokens[1] = '@bond:type'+str(i_a)
-                l_in_bond_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
-                i_line += 1
-            else:
-                del(l_in_bond_coeffs[i_line])
-
-
-
-
-
-    # --- ANGLES AND ANGLE COEFFS ---
-
-    # delete lines from data_angles if they involve atoms we don't care about
-    i_line = 0
-    while i_line < len(l_data_angles):
-        line = l_data_angles[i_line]
-        tokens = line.strip().split()
-        assert(len(tokens) == 5)
-        
-        angleid   = Intify(tokens[0])
-        angletype = Intify(tokens[1])
-        atomid1  = Intify(tokens[2])
-        atomid2  = Intify(tokens[3])
-        atomid3  = Intify(tokens[4])
-        #if ((atomid1 in needed_atomids) and
-        #    (atomid2 in needed_atomids)):
-        tokens[0] = '$angle:id'+str(angleid)
-        tokens[1] = '@angle:type'+str(angletype)
-        #tokens[2] = '$atom:id'+str(atomid1)
-        #tokens[3] = '$atom:id'+str(atomid2)
-        #tokens[4] = '$atom:id'+str(atomid3)
-        tokens[2] = '$atom:'+atomids_int2name[atomid1]
-        tokens[3] = '$atom:'+atomids_int2name[atomid2]
-        tokens[4] = '$atom:'+atomids_int2name[atomid3]
-        needed_angleids.add(angleid)
-        needed_angletypes.add(angletype)
-        l_data_angles[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
-        i_line += 1
-        #else:
-        #    del(l_data_angles[i_line])
-
-    # delete data_angle_coeffs for angletypes we don't care about anymore:
-    i_line = 0
-    while i_line < len(l_data_angle_coeffs):
-        line = l_data_angle_coeffs[i_line]
-        tokens = line.strip().split()
-        angletype = Intify(tokens[0])
-        if (not (angletype in needed_angletypes)):
-            del(l_data_angle_coeffs[i_line])
-        else:
-            tokens[0] = '@angle:type'+str(angletype)
-            l_data_angle_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
-            i_line += 1
-
-    # delete in_angle_coeffs for angletypes we don't care about anymore:
-    for angletype in needed_angletypes:
-        if type(angletype) is int:
-            if ((min_needed_angletype == None) or
-                (min_needed_angletype > angletype)):
-                min_needed_angletype = angletype
-            if ((max_needed_angletype == None) or
-                (max_needed_angletype < angletype)):
-                max_needed_angletype = angletype
-    i_line = 0
-    while i_line < len(l_in_angle_coeffs):
-        line = l_in_angle_coeffs[i_line]
-        tokens = line.strip().split()
-        angletype_str = tokens[1]
-
-        if ('*' in angletype_str):
-            angletype_tokens = angletype_str.split('*')
-
-            if angletype_tokens[0] == '':
-                i_a = min_needed_angletype
-            else:
-                i_a = Intify(angletype_tokens[0])
-
-            if angletype_tokens[1] == '':
-                i_b = max_needed_angletype
-            else:
-                i_b = Intify(angletype_tokens[1])
-
-        else:
-            i_a = i_b = Intify(angletype_str)
-
-        if i_a < min_needed_angletype:
-            i_a = min_needed_angletype
-        if i_b > max_needed_angletype:
-            i_b = max_needed_angletype
-
-        #if i_a == i_b:
-        #    i_str = '@angle:type'+str(i_a)
-        #    tokens[1] = i_str
-        #else:
-        #    i_str = '@{angle:type'+str(j_a)+'}*@{angle:type'+str(j_b)+'}'
-
-        if ('*' in angletype_str):
-            del(l_in_angle_coeffs[i_line])
-            for i in range(i_a, i_b+1):
-                if (i in needed_angletypes):
-                    tokens[1] = '@angle:type'+str(i)
-                    l_in_angle_coeffs.insert(i_line, 
-                                             (' '*indent)+(' '.join(tokens)+'\n'))
-                    i_line += 1
-        else:
-            if i_a < i_b:
-                raise InputError('Error: number of angle types in data file is not consistent with the\n'
-                                 '       number of angle types you have define angle_coeffs for.\n')
-            if (i_a == i_b) and (i_a in needed_angletypes):
-                tokens[1] = '@angle:type'+str(i_a)
-                l_in_angle_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
-                i_line += 1
-            else:
-                del(l_in_angle_coeffs[i_line])
-
-
-
-    # --- DIHEDRALS AND DIHEDRAL COEFFS ---
-
-    # delete lines from data_dihedrals if they involve atoms we don't care about
-    i_line = 0
-    while i_line < len(l_data_dihedrals):
-        line = l_data_dihedrals[i_line]
-        tokens = line.strip().split()
-        assert(len(tokens) == 6)
-        
-        dihedralid   = Intify(tokens[0])
-        dihedraltype = Intify(tokens[1])
-        atomid1  = Intify(tokens[2])
-        atomid2  = Intify(tokens[3])
-        atomid3  = Intify(tokens[4])
-        atomid4  = Intify(tokens[5])
-        #if ((atomid1 in needed_atomids) and
-        #    (atomid2 in needed_atomids)):
-        tokens[0] = '$dihedral:id'+str(dihedralid)
-        tokens[1] = '@dihedral:type'+str(dihedraltype)
-        #tokens[2] = '$atom:id'+str(atomid1)
-        #tokens[3] = '$atom:id'+str(atomid2)
-        #tokens[4] = '$atom:id'+str(atomid3)
-        #tokens[5] = '$atom:id'+str(atomid4)
-        tokens[2] = '$atom:'+atomids_int2name[atomid1]
-        tokens[3] = '$atom:'+atomids_int2name[atomid2]
-        tokens[4] = '$atom:'+atomids_int2name[atomid3]
-        tokens[5] = '$atom:'+atomids_int2name[atomid4]
-
-        needed_dihedralids.add(dihedralid)
-        needed_dihedraltypes.add(dihedraltype)
-        l_data_dihedrals[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
-        i_line += 1
-        #else:
-        #    del(l_data_dihedrals[i_line])
-
-    # delete data_dihedral_coeffs for dihedraltypes we don't care about anymore:
-    i_line = 0
-    while i_line < len(l_data_dihedral_coeffs):
-        line = l_data_dihedral_coeffs[i_line]
-        tokens = line.strip().split()
-        dihedraltype = Intify(tokens[0])
-        if (not (dihedraltype in needed_dihedraltypes)):
-            del(l_data_dihedral_coeffs[i_line])
-        else:
-            tokens[0] = '@dihedral:type'+str(dihedraltype)
-            l_data_dihedral_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
-            i_line += 1
-
-    # delete in_dihedral_coeffs for dihedraltypes we don't care about anymore:
-    for dihedraltype in needed_dihedraltypes:
-        if type(dihedraltype) is int:
-            if ((min_needed_dihedraltype == None) or
-                (min_needed_dihedraltype > dihedraltype)):
-                min_needed_dihedraltype = dihedraltype
-            if ((max_needed_dihedraltype == None) or
-                (max_needed_dihedraltype < dihedraltype)):
-                max_needed_dihedraltype = dihedraltype
-    i_line = 0
-    while i_line < len(l_in_dihedral_coeffs):
-        line = l_in_dihedral_coeffs[i_line]
-        tokens = line.strip().split()
-        dihedraltype_str = tokens[1]
-
-        if ('*' in dihedraltype_str):
-            dihedraltype_tokens = dihedraltype_str.split('*')
-
-            if dihedraltype_tokens[0] == '':
-                i_a = min_needed_dihedraltype
-            else:
-                i_a = Intify(dihedraltype_tokens[0])
-
-            if dihedraltype_tokens[1] == '':
-                i_b = max_needed_dihedraltype
-            else:
-                i_b = Intify(dihedraltype_tokens[1])
-
-        else:
-            i_a = i_b = Intify(dihedraltype_str)
-
-        if i_a < min_needed_dihedraltype:
-            i_a = min_needed_dihedraltype
-        if i_b > max_needed_dihedraltype:
-            i_b = max_needed_dihedraltype
-
-        #if i_a == i_b:
-        #    i_str = '@dihedral:type'+str(i_a)
-        #    tokens[1] = i_str
-        #else:
-        #    i_str = '@{dihedral:type'+str(j_a)+'}*@{dihedral:type'+str(j_b)+'}'
-
-        if ('*' in dihedraltype_str):
-            del(l_in_dihedral_coeffs[i_line])
-            for i in range(i_a, i_b+1):
-                if (i in needed_dihedraltypes):
-                    tokens[1] = '@dihedral:type'+str(i)
-                    l_in_dihedral_coeffs.insert(i_line, 
-                                                (' '*indent)+(' '.join(tokens)+'\n'))
-                    i_line += 1
-        else:
-            if i_a < i_b:
-                raise InputError('Error: number of dihedral types in data file is not consistent with the\n'
-                                 '       number of dihedral types you have define bond_coeffs for.\n')
-            if (i_a == i_b) and (i_a in needed_dihedraltypes):
-                tokens[1] = '@dihedral:type'+str(i_a)
-                l_in_dihedral_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
-                i_line += 1
-            else:
-                del(l_in_dihedral_coeffs[i_line])
-
-
-
-    # --- IMPROPERS AND IMPROPER COEFFS ---
-
-    # delete lines from data_impropers if they involve atoms we don't care about
-    i_line = 0
-    while i_line < len(l_data_impropers):
-        line = l_data_impropers[i_line]
-        tokens = line.strip().split()
-        assert(len(tokens) == 6)
-        
-        improperid   = Intify(tokens[0])
-        impropertype = Intify(tokens[1])
-        atomid1  = Intify(tokens[2])
-        atomid2  = Intify(tokens[3])
-        atomid3  = Intify(tokens[4])
-        atomid4  = Intify(tokens[5])
-        #if ((atomid1 in needed_atomids) and
-        #    (atomid2 in needed_atomids)):
-        tokens[0] = '$improper:id'+str(improperid)
-        tokens[1] = '@improper:type'+str(impropertype)
-        #tokens[2] = '$atom:id'+str(atomid1)
-        #tokens[3] = '$atom:id'+str(atomid2)
-        #tokens[4] = '$atom:id'+str(atomid3)
-        #tokens[5] = '$atom:id'+str(atomid4)
-        tokens[2] = '$atom:'+atomids_int2name[atomid1]
-        tokens[3] = '$atom:'+atomids_int2name[atomid2]
-        tokens[4] = '$atom:'+atomids_int2name[atomid3]
-        tokens[5] = '$atom:'+atomids_int2name[atomid4]
-
-        needed_improperids.add(improperid)
-        needed_impropertypes.add(impropertype)
-        l_data_impropers[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
-        i_line += 1
-        #else:
-        #    del(l_data_impropers[i_line])
-
-    # delete data_improper_coeffs for impropertypes we don't care about anymore:
-    i_line = 0
-    while i_line < len(l_data_improper_coeffs):
-        line = l_data_improper_coeffs[i_line]
-        tokens = line.strip().split()
-        impropertype = Intify(tokens[0])
-        if (not (impropertype in needed_impropertypes)):
-            del(l_data_improper_coeffs[i_line])
-        else:
-            tokens[0] = '@improper:type'+str(impropertype)
-            l_data_improper_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
-            i_line += 1
-
-    # delete in_improper_coeffs for impropertypes we don't care about anymore:
-    for impropertype in needed_impropertypes:
-        if type(impropertype) is int:
-            if ((min_needed_impropertype == None) or
-                (min_needed_impropertype > impropertype)):
-                min_needed_impropertype = impropertype
-            if ((max_needed_impropertype == None) or
-                (max_needed_impropertype < impropertype)):
-                max_needed_impropertype = impropertype
-    i_line = 0
-    while i_line < len(l_in_improper_coeffs):
-        line = l_in_improper_coeffs[i_line]
-        tokens = line.strip().split()
-        impropertype_str = tokens[1]
-
-        if ('*' in impropertype_str):
-            impropertype_tokens = impropertype_str.split('*')
-
-            if impropertype_tokens[0] == '':
-                i_a = min_needed_impropertype
-            else:
-                i_a = Intify(impropertype_tokens[0])
-
-            if impropertype_tokens[1] == '':
-                i_b = max_needed_impropertype
-            else:
-                i_b = Intify(impropertype_tokens[1])
-
-        else:
-            i_a = i_b = Intify(impropertype_str)
-
-        if i_a < min_needed_impropertype:
-            i_a = min_needed_impropertype
-        if i_b > max_needed_impropertype:
-            i_b = max_needed_impropertype
-
-        #if i_a == i_b:
-        #    i_str = '@improper:type'+str(i_a)
-        #    tokens[1] = i_str
-        #else:
-        #    i_str = '@{improper:type'+str(j_a)+'}*@{improper:type'+str(j_b)+'}'
-
-        if ('*' in impropertype_str):
-            del(l_in_improper_coeffs[i_line])
-            for i in range(i_a, i_b+1):
-                if (i in needed_impropertypes):
-                    tokens[1] = '@improper:type'+str(i)
-                    l_in_improper_coeffs.insert(i_line, 
-                                                (' '*indent)+(' '.join(tokens)+'\n'))
-                    i_line += 1
-        else:
-            if i_a < i_b:
-                raise InputError('Error: number of improper types in data file is not consistent with the\n'
-                                 '       number of improper types you have define bond_coeffs for.\n')
-            if (i_a == i_b) and (i_a in needed_impropertypes):
-                tokens[1] = '@improper:type'+str(i_a)
-                l_in_improper_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
-                i_line += 1
-            else:
-                del(l_in_improper_coeffs[i_line])
-
-
-
-
-
-
-
-
-    if not some_pair_coeffs_read:
-        sys.stderr.write('Warning: No \"pair coeffs\" set.\n'
-                         '         (No interactions between non-bonded atoms defined.)\n')
-        no_warnings = False
-
-    #sys.stderr.write('Writing ttree data to standard out.\n'
-    #                 '       You can redirect this to a file using:\n'+
-    #                 '   '+' '.join(sys.argv)+' > filename.ttree\n'
-    #                 '        ----------------------\n')
-
-    if mol_name != '':
-        sys.stdout.write(mol_name + ' {\n')
-
-    if len(l_in_init) > 0:
-        sys.stdout.write('\n### LAMMPS commands for initialization\n'
-                         '### (These can be overridden later.)\n\n')
-        l_in_init.insert(0, (' '*cindent)+'write_once(\"'+in_init+'\") {\n')
-        l_in_init.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_in_init))
-    if len(l_in_settings) > 0:
-        sys.stdout.write('\n### LAMMPS commands for settings\n'
-                         '### (These can be overridden later.)\n\n')
-        l_in_settings.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n')
-        l_in_settings.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_in_settings))
-        non_empty_output = True
-    if len(l_in_masses) > 0:
-        l_in_masses.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n')
-        l_in_masses.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_in_masses))
-        non_empty_output = True
-    if len(l_in_pair_coeffs) > 0:
-        l_in_pair_coeffs.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n')
-        l_in_pair_coeffs.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_in_pair_coeffs))
-        non_empty_output = True
-    if len(l_in_bond_coeffs) > 0:
-        l_in_bond_coeffs.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n')
-        l_in_bond_coeffs.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_in_bond_coeffs))
-        non_empty_output = True
-    if len(l_in_angle_coeffs) > 0:
-        l_in_angle_coeffs.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n')
-        l_in_angle_coeffs.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_in_angle_coeffs))
-        non_empty_output = True
-    if len(l_in_dihedral_coeffs) > 0:
-        l_in_dihedral_coeffs.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n')
-        l_in_dihedral_coeffs.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_in_dihedral_coeffs))
-        non_empty_output = True
-    if len(l_in_improper_coeffs) > 0:
-        l_in_improper_coeffs.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n')
-        l_in_improper_coeffs.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_in_improper_coeffs))
-        non_empty_output = True
-
-    if non_empty_output:
-        sys.stdout.write('\n### DATA sections\n\n')
-
-    if len(l_data_masses) > 0:
-        l_data_masses.insert(0, (' '*cindent)+'write_once(\"'+data_masses+'\") {\n')
-        l_data_masses.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_masses))
-        non_empty_output = True
-    if len(l_data_bond_coeffs) > 0:
-        l_data_bond_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_bond_coeffs+'\") {\n')
-        l_data_bond_coeffs.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_bond_coeffs))
-        non_empty_output = True
-    if len(l_data_angle_coeffs) > 0:
-        l_data_angle_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_angle_coeffs+'\") {\n')
-        l_data_angle_coeffs.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_angle_coeffs))
-        non_empty_output = True
-    if len(l_data_dihedral_coeffs) > 0:
-        l_data_dihedral_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_dihedral_coeffs+'\") {\n')
-        l_data_dihedral_coeffs.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_dihedral_coeffs))
-        non_empty_output = True
-    if len(l_data_improper_coeffs) > 0:
-        l_data_improper_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_improper_coeffs+'\") {\n')
-        l_data_improper_coeffs.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_improper_coeffs))
-        non_empty_output = True
-    if len(l_data_pair_coeffs) > 0:
-        l_data_pair_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_pair_coeffs+'\") {\n')
-        l_data_pair_coeffs.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_pair_coeffs))
-        non_empty_output = True
-
-    # class2 force fields:
-    if len(l_data_bondbond_coeffs) > 0:
-        l_data_bondbond_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_bondbond_coeffs+'\") {\n')
-        l_data_bondbond_coeffs.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_bondbond_coeffs))
-        non_empty_output = True
-    if len(l_data_bondangle_coeffs) > 0:
-        l_data_bondangle_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_bondangle_coeffs+'\") {\n')
-        l_data_bondangle_coeffs.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_bondangle_coeffs))
-        non_empty_output = True
-    if len(l_data_middlebondtorsion_coeffs) > 0:
-        l_data_middlebondtorsion_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_middlebondtorsion_coeffs+'\") {\n')
-        l_data_middlebondtorsion_coeffs.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_middlebondtorsion_coeffs))
-        non_empty_output = True
-    if len(l_data_endbondtorsion_coeffs) > 0:
-        l_data_endbondtorsion_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_endbondtorsion_coeffs+'\") {\n')
-        l_data_endbondtorsion_coeffs.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_endbondtorsion_coeffs))
-        non_empty_output = True
-    if len(l_data_angletorsion_coeffs) > 0:
-        l_data_angletorsion_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_angletorsion_coeffs+'\") {\n')
-        l_data_angletorsion_coeffs.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_angletorsion_coeffs))
-        non_empty_output = True
-    if len(l_data_angleangletorsion_coeffs) > 0:
-        l_data_angleangletorsion_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_angleangletorsion_coeffs+'\") {\n')
-        l_data_angleangletorsion_coeffs.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_angleangletorsion_coeffs))
-        non_empty_output = True
-    if len(l_data_bondbond13_coeffs) > 0:
-        l_data_bondbond13_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_bondbond13_coeffs+'\") {\n')
-        l_data_bondbond13_coeffs.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_bondbond13_coeffs))
-        non_empty_output = True
-    if len(l_data_angleangle_coeffs) > 0:
-        l_data_angleangle_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_angleangle_coeffs+'\") {\n')
-        l_data_angleangle_coeffs.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_angleangle_coeffs))
-        non_empty_output = True
-
-    # automatic generation of bonded interactions by type:
-    if len(l_data_angles_by_type) > 0:
-        l_data_angles_by_type.insert(0, (' '*cindent)+'write_once(\"'+data_angles_by_type+'\") {\n')
-        l_data_angles_by_type.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_angles_by_type))
-        non_empty_output = True
-    if len(l_data_dihedrals_by_type) > 0:
-        l_data_dihedrals_by_type.insert(0, (' '*cindent)+'write_once(\"'+data_dihedrals_by_type+'\") {\n')
-        l_data_dihedrals_by_type.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_dihedrals_by_type))
-        non_empty_output = True
-    if len(l_data_impropers_by_type) > 0:
-        l_data_impropers_by_type.insert(0, (' '*cindent)+'write_once(\"'+data_impropers_by_type+'\") {\n')
-        l_data_impropers_by_type.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_impropers_by_type))
-        non_empty_output = True
-
-    if len(l_data_atoms) > 0:
-        l_data_atoms.insert(0, (' '*cindent)+'write(\"'+data_atoms+'\") {\n')
-        l_data_atoms.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_atoms))
-        non_empty_output = True
-    else:
-        sys.stderr.write('Warning: missing \"Atoms\" section.\n'
-                         '         (Did you include a LAMMPS data file in your argument list?)\n')
-        no_warnings = False
-
-    # non-point-like particles
-    if len(l_data_ellipsoids) > 0:
-        l_data_ellipsoids.insert(0, (' '*cindent)+'write(\"'+data_ellipsoids+'\") {\n')
-        l_data_ellipsoids.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_ellipsoids))
-    if len(l_data_lines) > 0:
-        l_data_lines.insert(0, (' '*cindent)+'write(\"'+data_lines+'\") {\n')
-        l_data_lines.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_lines))
-    if len(l_data_triangles) > 0:
-        l_data_triangles.insert(0, (' '*cindent)+'write(\"'+data_triangles+'\") {\n')
-        l_data_triangles.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_triangles))
-
-    if len(l_data_velocities) > 0:
-        l_data_velocities.insert(0, (' '*cindent)+'write(\"'+data_velocities+'\") {\n')
-        l_data_velocities.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_velocities))
-    if len(l_data_bonds) > 0:
-        l_data_bonds.insert(0, (' '*cindent)+'write(\"'+data_bonds+'\") {\n')
-        l_data_bonds.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_bonds))
-        non_empty_output = True
-    if len(l_data_angles) > 0:
-        l_data_angles.insert(0, (' '*cindent)+'write(\"'+data_angles+'\") {\n')
-        l_data_angles.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_angles))
-        non_empty_output = True
-    if len(l_data_dihedrals) > 0:
-        l_data_dihedrals.insert(0, (' '*cindent)+'write(\"'+data_dihedrals+'\") {\n')
-        l_data_dihedrals.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_dihedrals))
-        non_empty_output = True
-    if len(l_data_impropers) > 0:
-        l_data_impropers.insert(0, (' '*cindent)+'write(\"'+data_impropers+'\") {\n')
-        l_data_impropers.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_impropers))
-        non_empty_output = True
-
-    if mol_name != '':
-        sys.stdout.write('\n} # end of \"'+mol_name+'\" type definition\n')
-
-    #if non_empty_output and no_warnings:
-    if non_empty_output:
-        sys.stderr.write('\nWARNING: The '+g_program_name+' script has not been rigorously tested.\n'
-                         '         Exotic (many-body) pair-styles and pair-styles with\n'
-                         '         unusual syntax (such as hbond/dreiding) are not understood\n'
-                         '         by '+g_program_name+' (...although they are supported by moltemplate).\n'
-                         '         Please look over the resulting LT file and check for errors.\n'
-                         '         Convert any remaining atom, bond, angle, dihedral, or improper id\n'
-                         '         or type numbers to the corresponding $ or @-style counter variables.\n'
-                         '         Feel free to report any bugs you find.\n'
-                         '         (-Andrew Jewett 2013-8-14)\n')
-
-except (ValueError, InputError) as err:
-    sys.stderr.write('\n'+str(err)+'\n')
-    sys.exit(-1)
diff --git a/tools/moltemplate/src/lttree.py b/tools/moltemplate/src/lttree.py
deleted file mode 100755
index 5d1b34b7b0..0000000000
--- a/tools/moltemplate/src/lttree.py
+++ /dev/null
@@ -1,745 +0,0 @@
-#!/usr/bin/env python
-
-# Author: Andrew Jewett (jewett.aij at g mail)
-#         http://www.chem.ucsb.edu/~sheagroup
-# License: 3-clause BSD License  (See LICENSE.TXT)
-# Copyright (c) 2011, Regents of the University of California
-# All rights reserved.
-
-"""
-lttree.py
-
-lttree.py is an extension of the generic ttree.py program.
-This version can understand and manipulate ttree-style templates which 
-are specialized for storing molecule-specific data for use in LAMMPS.
-
-The main difference between lttree.py and ttree.py is:
-Unlike ttree.py, lttree.py understands rigid-body movement commands like 
-"rot()" and "move()" which allows it to reorient and move each copy
-of a molecule to a new location.  (ttree.py just ignores these commands.
-Consequently LAMMPS input file (fragments) created with ttree.py have
-invalid (overlapping) atomic coordinates and must be modified or aguemted 
-later (by loading atomic coordinates from a PDB file or an XYZ file).
-lttree.py understands the "Data Atoms" section of a LAMMPS 
-data file (in addition to the various "atom_styles" which effect it). 
-
-Additional LAMMPS-specific features may be added in the future.
-
-"""
-
-import sys
-from ttree import *
-from lttree_styles import *
-from ttree_matrix_stack import *
-
-try:
-    unicode
-except NameError:
-    # Python 3
-    basestring = unicode = str
-
-
-
-
-class LttreeSettings(BasicUISettings):
-    def __init__(self,
-                 user_bindings_x=None,
-                 user_bindings=None,
-                 order_method='by_command'):
-
-        BasicUISettings.__init__(self, 
-                                 user_bindings_x, 
-                                 user_bindings, 
-                                 order_method)
-
-        # The following new member data indicate which columns store
-        # LAMMPS-specific information.  
-        # The next 6 members store keep track of the different columns 
-        # of the "Data Atoms" section of a LAMMPS data file:
-        self.column_names = [] #<--A list of column names (optional)
-        self.ii_coords=[]      #<--A list of triplets of column indexes storing coordinate data
-        self.ii_vects=[]       #<--A list of triplets of column indexes storing directional data
-                               #   (such as dipole or ellipsoid orientations)
-        self.i_atomid=None     #<--An integer indicating which column has the atomid
-        self.i_atomtype=None   #<--An integer indicating which column has the atomtype
-        self.i_molid=None      #<--An integer indicating which column has the molid, if applicable
-        self.infile=None       # Name of the outermost file.  This is the file
-                               # which was read at the moment parsing begins.
-
-
-
-
-def LttreeParseArgs(argv, settings):
-
-    BasicUIParseArgs(argv, settings)
-
-    # Loop over the remaining arguments not processed yet.
-    # These arguments are specific to the lttree.py program
-    # and are not understood by ttree.py:
-    i = 1
-    while i < len(argv):
-        #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n')
-        if ((argv[i].lower() == '-atomstyle') or 
-            (argv[i].lower() == '-atom-style') or 
-            (argv[i].lower() == '-atom_style')):
-            if i+1 >= len(argv):
-                raise InputError('Error('+g_program_name+'): The '+argv[i]+' flag should be followed by a LAMMPS\n'
-                                 '       atom_style name (or single quoted string containing a space-separated\n'
-                                 '       list of column names such as: atom-ID atom-type q x y z molecule-ID.)\n')
-            settings.column_names = AtomStyle2ColNames(argv[i+1])
-            sys.stderr.write('\n    \"'+data_atoms+'\" column format:\n')
-            sys.stderr.write('    '+(' '.join(settings.column_names))+'\n\n')
-            settings.ii_coords = ColNames2Coords(settings.column_names)
-            settings.ii_vects = ColNames2Vects(settings.column_names)
-            settings.i_atomid, settings.i_atomtype, settings.i_molid = ColNames2AidAtypeMolid(settings.column_names)
-            del(argv[i:i+2])
-        elif (argv[i].lower() == '-icoord'):
-            if i+1 >= len(argv):
-                raise InputError('Error: '+argv[i]+' flag should be followed by list of integers\n'
-                                 '       corresponding to column numbers for coordinates in\n'
-                                 '       the \"'+data_atoms+'\" section of a LAMMPS data file.\n') 
-            ilist = argv[i+1].split()
-            if (len(ilist) % 3) != 0:
-                raise InputError('Error: '+argv[i]+' flag should be followed by list of integers.\n'
-                                 '       This is usually a list of 3 integers, but it can contain more.\n'
-                                 '       The number of cooridnate columns must be divisible by 3,\n'
-                                 '       (even if the simulation is in 2 dimensions)\n')
-            settings.iaffinevects = []
-            for i in range(0, len(ilist)/3):
-                cols = [int(ilist[3*i])+1,
-                        int(ilist[3*i+1])+1,
-                        int(ilist[3*i+2])+1]
-                settings.iaffinevects.append(cols)
-            del(argv[i:i+2])
-        elif (argv[i].lower() == '-ivect'):
-            if i+1 >= len(argv):
-                raise InputError('Error: '+argv[i]+' flag should be followed by list of integers\n'
-                                 '       corresponding to column numbers for direction vectors in\n'
-                                 '       the \"'+data_atoms+'\" section of a LAMMPS data file.\n') 
-            ilist = argv[i+1].split()
-            if (len(ilist) % 3) != 0:
-                raise InputError('Error: '+argv[i]+' flag should be followed by list of integers.\n'
-                                 '       This is usually a list of 3 integers, but it can contain more.\n'
-                                 '       The number of cooridnate columns must be divisible by 3,\n'
-                                 '       (even if the simulation is in 2 dimensions)\n')
-            settings.ivects = []
-            for i in range(0, len(ilist)/3):
-                cols = [int(ilist[3*i])+1, 
-                        int(ilist[3*i+1])+1, 
-                        int(ilist[3*i+2])+1]
-                settings.ivects.append(cols)
-            del(argv[i:i+2])
-        elif ((argv[i].lower() == '-iatomid') or 
-              (argv[i].lower() == '-iid') or 
-              (argv[i].lower() == '-iatom-id')):
-            if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))):
-                raise InputError('Error: '+argv[i]+' flag should be followed by an integer\n'
-                                 '       (>=1) indicating which column in the \"'+data_atoms+'\" section of a\n'
-                                 '       LAMMPS data file contains the atom id number (typically 1).\n'
-                                 '       (This argument is unnecessary if you use the -atomstyle argument.)\n')
-            i_atomid = int(argv[i+1])-1
-            del(argv[i:i+2])
-        elif ((argv[i].lower() == '-iatomtype') or 
-              (argv[i].lower() == '-itype') or               
-              (argv[i].lower() == '-iatom-type')):
-            if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))):
-                raise InputError('Error: '+argv[i]+' flag should be followed by an integer\n'
-                                 '       (>=1) indicating which column in the \"'+data_atoms+'\" section of a\n'
-                                 '       LAMMPS data file contains the atom type.\n'
-                                 '       (This argument is unnecessary if you use the -atomstyle argument.)\n')
-            i_atomtype = int(argv[i+1])-1
-            del(argv[i:i+2])
-        elif ((argv[i].lower() == '-imolid') or 
-              (argv[i].lower() == '-imol') or 
-              (argv[i].lower() == '-imol-id') or 
-              (argv[i].lower() == '-imoleculeid') or 
-              (argv[i].lower() == '-imolecule-id')):
-            if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))):
-                raise InputError('Error: '+argv[i]+' flag should be followed by an integer\n'
-                                 '       (>=1) indicating which column in the \"'+data_atoms+'\" section of a\n'
-                                 '       LAMMPS data file contains the molecule id number.\n'
-                                 '       (This argument is unnecessary if you use the -atomstyle argument.)\n')
-            i_molid = int(argv[i+1])-1
-            del(argv[i:i+2])
-
-        elif ((argv[i][0] == '-') and (__name__ == "__main__")):
-            #elif (__name__ == "__main__"):
-            raise InputError('Error('+g_program_name+'):\n'
-                             'Unrecogized command line argument \"'+argv[i]+'\"\n')
-        else:
-            i += 1
-
-
-    if __name__ == "__main__":
-
-        # Instantiate the lexer we will be using.
-        #  (The lexer's __init__() function requires an openned file.
-        #   Assuming __name__ == "__main__", then the name of that file should
-        #   be the last remaining (unprocessed) argument in the argument list.
-        #   Otherwise, then name of that file will be determined later by the
-        #   python script which imports this module, so we let them handle it.)
-
-        if len(argv) == 1:
-            raise InputError('Error: This program requires at least one argument\n'
-                             '       the name of a file containing ttree template commands\n')
-        elif len(argv) == 2:
-            try:
-                settings.lex = TemplateLexer(open(argv[1], 'r'), argv[1]) # Parse text from file
-            except IOError: 
-                sys.stderr.write('Error: unable to open file\n'
-                                 '       \"'+argv[1]+'\"\n'
-                                 '       for reading.\n')
-                sys.exit(1)
-            del(argv[1:2])
-
-        else:
-            # if there are more than 2 remaining arguments,
-            problem_args = ['\"'+arg+'\"' for arg in argv[1:]]
-            raise InputError('Syntax Error('+g_program_name+'):\n\n'
-                             '       Problem with argument list.\n'
-                             '       The remaining arguments are:\n\n'
-                             '         '+(' '.join(problem_args))+'\n\n'
-                             '       (The actual problem may be earlier in the argument list.\n'
-                             '       If these arguments are source files, then keep in mind\n'
-                             '       that this program can not parse multiple source files.)\n'
-                             '       Check the syntax of the entire argument list.\n')
-
-
-
-    if len(settings.ii_coords) == 0:
-        sys.stderr.write('########################################################\n'
-                         '##            WARNING: atom_style unspecified         ##\n'
-                         '## --> \"'+data_atoms+'\" column data has an unknown format ##\n'
-                         '##              Assuming atom_style = \"full\"          ##\n'
-        #                 '########################################################\n'
-        #                 '## To specify the \"'+data_atoms+'\" column format you can:      ##\n'
-        #                 '##   1) Use the -atomstyle \"STYLE\"  argument         ##\n'
-        #                 '##      where \"STYLE\" is a string indicating a LAMMPS ##\n'
-        #                 '##      atom_style, including hybrid styles.(Standard ##\n' 
-        #                 '##      atom styles defined in 2011 are supported.)   ##\n'
-        #                 '##   2) Use the -atomstyle \"COL_LIST\"    argument    ##\n'
-        #                 '##      where \"COL_LIST" is a quoted list of strings  ##\n'
-        #                 '##      indicating the name of each column.           ##\n'
-        #                 '##      Names \"x\",\"y\",\"z\" are interpreted as          ##\n'
-        #                 '##      atomic coordinates. \"mux\",\"muy\",\"muz\"         ##\n'
-        #                 '##      are interpreted as direction vectors.             ##\n'
-        #                 '##   3) Use the -icoord \"cx cy cz...\" argument        ##\n'
-        #                 '##      where \"cx cy cz\" is a list of integers        ##\n'
-        #                 '##      indicating the column numbers for the x,y,z   ##\n'
-        #                 '##      coordinates of each atom.                     ##\n'
-        #                 '##   4) Use the -ivect \"cmux cmuy cmuz...\" argument   ##\n'
-        #                 '##      where \"cmux cmuy cmuz...\" is a list of        ##\n'
-        #                 '##      integers indicating the column numbers for    ##\n'
-        #                 '##      the vector that determines the direction of a ##\n'
-        #                 '##      dipole or ellipsoid (ie. a rotateable vector).##\n'
-        #                 '##      (More than one triplet can be specified. The  ##\n'
-        #                 '##       number of entries must be divisible by 3.)   ##\n'
-                         '########################################################\n')
-
-        # The default atom_style is "full"
-        settings.column_names = AtomStyle2ColNames('full')
-        settings.ii_coords = ColNames2Coords(settings.column_names)
-        settings.ii_vects = ColNames2Vects(settings.column_names)
-        settings.i_atomid, settings.i_atomtype, settings.i_molid = ColNames2AidAtypeMolid(settings.column_names)
-
-
-
-
-
-
-
-
-
-def TransformAtomText(text, matrix):
-    """ Apply transformations to the coordinates and other vector degrees 
-    of freedom stored in the \"Data Atoms\" section of a LAMMPS data file.  
-    This is the \"text\" argument.
-    The \"matrix\" stores the aggregate sum of combined transformations
-    to be applied.
-
-    """
-
-    #sys.stderr.write('matrix_stack.M = \n'+ MatToStr(matrix) + '\n')
-
-    lines = text.split('\n')
-
-    for i in range(0, len(lines)):
-        line_orig = lines[i]
-        ic = line_orig.find('#')
-        if ic != -1:
-            line = line_orig[:ic]
-            comment = ' '+line_orig[ic:].rstrip('\n')
-        else:
-            line = line_orig.rstrip('\n')
-            comment = ''
-
-        columns = line.split()
-        if len(columns) > 0:
-            if len(columns) == len(settings.column_names)+3:
-                raise InputError('Error: lttree.py does not yet support integer unit-cell counters \n'
-                                 '   within the \"'+data_atoms+'\" section of a LAMMPS data file.\n'
-                                 '   Instead please add the appropriate offsets (these offsets\n'
-                                 '   should be multiples of the cell size) to the atom coordinates\n'
-                                 '   in the data file, and eliminate the extra columns. Then try again.\n'
-                                 '   (If you get this message often, email me and I\'ll fix this limitation.)')
-            if len(columns) < len(settings.column_names):
-                raise InputError('Error: The number of columns in your data file does not\n'
-                                 '       match the LAMMPS atom_style you selected.\n'
-                                 '       Use the -atomstyle <style> command line argument.\n')
-            x0 = [0.0, 0.0, 0.0]
-            x  = [0.0, 0.0, 0.0]
-            # Atomic coordinates transform using "affine" transformations
-            # (translations plus rotations [or other linear transformations])
-            for cxcycz in settings.ii_coords:
-                for d in range(0,3):
-                    x0[d] = float(columns[cxcycz[d]])
-                    AffineTransform(x, matrix, x0)  # x = matrix * x0 + b
-                for d in range(0,3):                #("b" is part of "matrix")
-                    columns[cxcycz[d]] = str(x[d])
-            # Dipole moments and other direction-vectors
-            # are not effected by translational movement
-            for cxcycz in settings.ii_vects:
-                for d in range(0,3):
-                    x0[d] = float(columns[cxcycz[d]])
-                    LinearTransform(x, matrix, x0)  # x = matrix * x0
-                for d in range(0,3):
-                    columns[cxcycz[d]] = str(x[d])
-        lines[i] = ' '.join(columns) + comment
-    return '\n'.join(lines)
-
-
-
-def CalcCM(text_Atoms, 
-           text_Masses=None, 
-           settings=None):
-    types2masses = None
-    # Loop through the "Masses" section: what is the mass of each atom type?
-    if text_Masses != None:
-        types2masses = {}
-        lines = text_Masses.split('\n')
-        for i in range(0, len(lines)):
-            line = lines[i]
-            columns = line.split()
-        if len(columns) == 2:
-            atomtype = columns[0]
-            m = float(columns[1])
-            types2masses[atomtype] = m
-
-    lines = text_Atoms.split('\n')
-    # Pass 1 through the "Data Atoms" section: Determine each atom's mass
-    if text_Masses != None:
-        assert(settings != None)
-        for i in range(0, len(lines)):
-            line = lines[i]
-            columns = line.split()
-            atomid = columns[settings.i_atomid]
-            atomtype = columns[settings.i_atomtype]
-            if atomtype not in types2masses[atomtype]:
-                raise InputError('Error(lttree): You have neglected to define the mass of atom type: \"'+atomtype+'\"\n'
-                                 'Did you specify the mass of every atom type using write(\"Masses\"){}?')
-            atomid2mass[atomid] = atomtype2mass[atomtype]
-
-    # Pass 2 through the "Data Atoms" section: Find the center of mass.
-    for i in range(0, len(lines)):
-        line = lines[i]
-        columns = line.split()
-        if len(columns) > 0:
-            if len(columns) == len(settings.column_names)+3:
-                raise InputError('Error: lttree.py does not yet support integer unit-cell counters (ix, iy, iz)\n'
-                                 '   within the \"'+data_atoms+'\" section of a LAMMPS data file.\n'
-                                 '   Instead please add the appropriate offsets (these offsets\n'
-                                 '   should be multiples of the cell size) to the atom coordinates\n'
-                                 '   in the data file, and eliminate the extra columns. Then try again.\n'
-                                 '   (If you get this message often, email me and I\'ll fix this limitation.)')
-            if len(columns) != len(settings.column_names):
-                raise InputError('Error: The number of columns in your data file does not\n'
-                                 '       match the LAMMPS atom_style you selected.\n'
-                                 '       Use the -atomstyle <style> command line argument.\n')
-            x = [0.0, 0.0, 0.0]
-            if atomids2masses != None:
-                m = atomids2masses[atomid]
-            else:
-                m = 1.0
-            tot_m += m
-            for cxcycz in settings.ii_coords:
-                for d in range(0,3):
-                    x[d] = float(columns[cxcycz[d]])
-                    tot_x[d] += x[d]
-            # Note: dipole moments and other direction vectors don't effect 
-            #       the center of mass. So I commented out the loop below.
-            #for cxcycz in settings.ii_vects:
-            #    for d in range(0,3):
-            #        v[d] = float(columns[cxcycz[d]])
-        lines[i] = ' '.join(columns)
-
-    xcm = [0.0, 0.0, 0.0]
-    for d in range(0,3):
-        xcm[d] = tot_x[d] / tot_m
-    return xcm
-
-
-
-def _ExecCommands(command_list,
-                  index,
-                  global_files_content,
-                  settings,
-                  matrix_stack,
-                  current_scope_id=None,
-                  substitute_vars=True):
-    """ 
-    _ExecCommands():
-    The argument "commands" is a nested list of lists of 
-    "Command" data structures (defined in ttree.py).
-
-    Carry out the write() and write_once() commands (which 
-    write out the contents of the templates contain inside them).
-    Instead of writing the files, save their contents in a string.
-
-    The argument "global_files_content" should be of type defaultdict(list)
-    It is an associative array whose key is a string (a filename)
-    and whose value is a lists of strings (of rendered templates).
-
-    """
-    files_content = defaultdict(list)
-    postprocessing_commands = []
-
-    while index < len(command_list):
-        command = command_list[index]
-        index += 1
-
-        # For debugging only
-        if ((not isinstance(command, StackableCommand)) and
-            (not isinstance(command, ScopeCommand)) and
-            (not isinstance(command, WriteFileCommand))):
-            sys.stderr.write(str(command)+'\n')
-
-
-        if isinstance(command, PopCommand):
-            assert(current_scope_id != None)
-            if command.context_node == None:
-                command.context_node = current_scope_id
-            if isinstance(command, PopRightCommand):
-                matrix_stack.PopRight(which_stack = command.context_node)
-            elif isinstance(command, PopLeftCommand):
-                matrix_stack.PopLeft(which_stack = command.context_node)
-            else:
-                assert(False)
-
-        elif isinstance(command, PushCommand):
-            assert(current_scope_id != None)
-            if command.context_node == None:
-                command.context_node = current_scope_id
-            # Some commands are post-processing commands, and must be
-            # carried out AFTER all the text has been rendered.  For example
-            # the "movecm(0,0,0)" waits until all of the coordinates have
-            # been rendered, calculates the center-of-mass, and then applies
-            # a translation moving the center of mass to the origin (0,0,0).
-            # We need to figure out which of these commands need to be 
-            # postponed, and which commands can be carried out now.
-            # ("now"=pushing transformation matrices onto the matrix stack).
-            # UNFORTUNATELY POSTPONING SOME COMMANDS MAKES THE CODE UGLY
-            transform_list = command.contents.split('.')
-            transform_blocks = []
-            i_post_process = -1
-            #  Example:  Suppose:
-            #command.contents = '.rot(30,0,0,1).movecm(0,0,0).rot(45,1,0,0).scalecm(2.0).move(-2,1,0)'
-            #  then
-            #transform_list = ['rot(30,0,0,1)', 'movecm(0,0,0)', 'rot(45,1,0,0)', 'scalecm(2.0)', 'move(-2,1,0)']
-            # Note: the first command 'rot(30,0,0,1)' is carried out now. 
-            # The remaining commands are carried out during post-processing,
-            # (when processing the "ScopeEnd" command.
-            # 
-            # We break up the commands into "blocks" separated by center-
-            # of-mass transformations ('movecm', 'rotcm', or 'scalecm')
-            # 
-            # transform_blocks = ['.rot(30,0,0,1)',
-            #                     '.movecm(0,0,0).rot(45,1,0,0)',
-            #                     '.scalecm(2.0).move(-2,1,0)']
-
-            i = 0
-            while i < len(transform_list):
-                transform_block = ''
-                while i < len(transform_list):
-                    transform = transform_list[i]
-                    i += 1
-                    if transform != '':
-                        transform_block += '.' + transform
-                        transform = transform.split('(')[0]
-                        if ((transform == 'movecm') or
-                            (transform == 'rotcm') or
-                            (transform == 'scalecm')):
-                            break
-                transform_blocks.append(transform_block)
-
-            if len(postprocessing_commands) == 0:
-                # The first block (before movecm, rotcm, or scalecm)
-                # can be executed now by modifying the matrix stack.
-                if isinstance(command, PushRightCommand):
-                    matrix_stack.PushCommandsRight(transform_blocks[0].strip('.'),
-                                                   command.srcloc,
-                                                   which_stack=command.context_node)
-                elif isinstance(command, PushLeftCommand):
-                    matrix_stack.PushCommandsLeft(transform_blocks[0].strip('.'),
-                                                  command.srcloc,
-                                                  which_stack=command.context_node)
-                # Everything else must be saved for later.
-                postprocessing_blocks = transform_blocks[1:]
-            else:
-                # If we already encountered a "movecm" "rotcm" or "scalecm"
-                # then all of the command blocks must be handled during
-                # postprocessing.
-                postprocessing_blocks = transform_blocks
-
-            for transform_block in postprocessing_blocks:
-                assert(isinstance(block, basestring))
-                if isinstance(command, PushRightCommand):
-                    postprocessing_commands.append(PushRightCommand(transform_block,
-                                                                    command.srcloc,
-                                                                    command.context_node))
-                elif isinstance(command, PushLeftCommand):
-                    postprocessing_commands.append(PushLeftCommand(transform_block,
-                                                                   command.srcloc,
-                                                                   command.context_node))
-
-
-        elif isinstance(command, WriteFileCommand):
-
-            # --- Throw away lines containin references to deleted variables:---
-
-            # First: To edit the content of a template, 
-            #        you need to make a deep local copy of it
-            tmpl_list = []
-            for entry in command.tmpl_list:
-                if isinstance(entry, TextBlock):
-                    tmpl_list.append(TextBlock(entry.text, 
-                                               entry.srcloc)) #, entry.srcloc_end))
-                else:
-                    tmpl_list.append(entry)
-
-
-            #     Now throw away lines with deleted variables 
-
-            DeleteLinesWithBadVars(tmpl_list)
-
-            # --- Now render the text ---
-            text = Render(tmpl_list, 
-                          substitute_vars)
-
-            # ---- Coordinates of the atoms, must be rotated 
-            # and translated after rendering.
-            # In addition, other vectors (dipoles, ellipsoid orientations)
-            # must be processed.
-            # This requires us to re-parse the contents of this text
-            # (after it has been rendered), and apply these transformations
-            # before passing them on to the caller.
-            if command.filename == data_atoms:
-                text = TransformAtomText(text, matrix_stack.M)
-
-            files_content[command.filename].append(text)
-
-
-        elif isinstance(command, ScopeBegin):
-
-            if isinstance(command.node, InstanceObj):
-                if ((command.node.children != None) and 
-                    (len(command.node.children) > 0)):
-                    matrix_stack.PushStack(command.node)
-
-            # "command_list" is a long list of commands.
-            # ScopeBegin and ScopeEnd are (usually) used to demarcate/enclose
-            # the commands which are issued for a single class or 
-            # class instance.  _ExecCommands() carries out the commands for 
-            # a single class/instance.  If we reach a ScopeBegin(), 
-            # then recursively process the commands belonging to the child.
-            index = _ExecCommands(command_list,
-                                  index,
-                                  files_content, 
-                                  settings,
-                                  matrix_stack, 
-                                  command.node,
-                                  substitute_vars)
-
-        elif isinstance(command, ScopeEnd):
-            if data_atoms in files_content:
-                for ppcommand in postprocessing_commands:
-                    if data_masses in files_content:
-                        xcm = CalcCM(files_content[data_atoms],
-                                     files_content[data_masses],
-                                     settings)
-                    else:
-                        xcm = CalcCM(files_content[data_atoms])
-                    if isinstance(ppcommand, PushRightCommand):
-                        matrix_stack.PushCommandsRight(ppcommand.contents,
-                                                       ppcommand.srcloc,
-                                                       xcm,
-                                                       which_stack=command.context_node)
-                    elif isinstance(ppcommand, PushLeftCommand):
-                        matrix_stack.PushCommandsLeft(ppcommand.contents,
-                                                      ppcommand.srcloc,
-                                                      xcm,
-                                                      which_stack=command.context_node)
-                    files_content[data_atoms] = \
-                        TransformAtomText(files_content[data_atoms],
-                                          matrix_stack.M)
-
-                for ppcommand in postprocessing_commands:
-                    matrix_stack.Pop(which_stack = command.context_node)
-                    #(same as PopRight())
-
-            if isinstance(command.node, InstanceObj):
-                if ((command.node.children != None) and 
-                    (len(command.node.children) > 0)):
-                    matrix_stack.PopStack()
-
-            # "ScopeEnd"  means we're done with this class/instance.
-            break
-
-        else:
-            assert(False)
-            # no other command types allowed at this point
-
-
-    # After processing the commands in this list,
-    # merge the templates with the callers template list
-    for filename, tmpl_list in files_content.items():
-        global_files_content[filename] += \
-            files_content[filename]
-        
-    return index
-
-
-
-def ExecCommands(commands, 
-                 files_content, 
-                 settings, 
-                 substitute_vars=True):
-
-    matrix_stack = MultiAffineStack()
-
-    index = _ExecCommands(commands,
-                          0,
-                          files_content, 
-                          settings,
-                          matrix_stack, 
-                          None,
-                          substitute_vars)
-    assert(index == len(commands))
-
-
-
-
-def WriteFiles(files_content, suffix='', write_to_stdout=True):
-    for filename, str_list in files_content.items():
-        if filename != None:
-            out_file = None
-            if filename == '':
-                if write_to_stdout:
-                    out_file = sys.stdout
-            else:
-                out_file = open(filename+suffix, 'a')
-            if out_file != None:
-                out_file.write(''.join(str_list))
-                if filename != '':
-                    out_file.close()
-
-
-
-
-if __name__ == "__main__":
-
-    """
-    This is is a "main module" wrapper for invoking lttree.py
-    as a stand alone program.  This program:
-
-    1)reads a ttree file, 
-    2)constructs a tree of class definitions (g_objectdefs)
-    3)constructs a tree of instantiated class objects (g_objects),
-    4)automatically assigns values to the variables,
-    5)and carries out the "write" commands to write the templates a file(s).
-
-    """
-    g_program_name = __file__.split('/')[-1]  # ='lttree.py'
-    g_date_str     = '2013-9-19'
-    g_version_str  = '0.73'
-
-    #######  Main Code Below: #######
-    sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+' ')
-    sys.stderr.write('\n(python version '+str(sys.version)+')\n')
-    if sys.version < '2.6':
-        raise InputError('Error: Alas, you must upgrade to a newer version of python.')
-
-    try:
-
-        #settings = BasicUISettings()
-        #BasicUIParseArgs(sys.argv, settings)
-        settings = LttreeSettings()
-        LttreeParseArgs(sys.argv, settings)
-
-        # Data structures to store the class definitionss and instances
-        g_objectdefs = StaticObj('', None) # The root of the static tree
-                                           # has name '' (equivalent to '/')
-        g_objects    = InstanceObj('', None) # The root of the instance tree
-                                             # has name '' (equivalent to '/')
-
-        # A list of commands to carry out
-        g_static_commands = []
-        g_instance_commands = []
-
-
-        BasicUI(settings,
-                g_objectdefs, 
-                g_objects,
-                g_static_commands,
-                g_instance_commands)
-
-        # Interpret the the commands.  (These are typically write() or
-        # write_once() commands, rendering templates into text.
-        # This step also handles coordinate transformations and delete commands.
-        # Coordinate transformations can be applied to the rendered text
-        # as a post-processing step.
-
-        sys.stderr.write(' done\nbuilding templates...')
-
-        files_content = defaultdict(list)
-
-        ExecCommands(g_static_commands, 
-                     files_content, 
-                     settings, 
-                     False)
-        ExecCommands(g_instance_commands, 
-                     files_content,
-                     settings, 
-                     False)
-
-        # Finally: write the rendered text to actual files.
-
-        # Erase the files that will be written to:
-        sys.stderr.write(' done\nwriting templates...')
-        EraseTemplateFiles(g_static_commands)
-        EraseTemplateFiles(g_instance_commands)
-
-        # Write the files as templates 
-        # (with the original variable names present)
-        WriteFiles(files_content, suffix=".template", write_to_stdout=False)
-
-        # Write the files with the variables substituted by values
-        sys.stderr.write(' done\nbuilding and rendering templates...')
-        files_content = defaultdict(list)
-        ExecCommands(g_static_commands, files_content, settings, True)
-        ExecCommands(g_instance_commands, files_content, settings, True)
-        sys.stderr.write(' done\nwriting rendered templates...\n')
-        WriteFiles(files_content)
-        sys.stderr.write(' done\n')
-
-        # Step 11: Now write the variable bindings/assignments table.
-        # Now write the variable bindings/assignments table.
-        sys.stderr.write('writing \"ttree_assignments.txt\" file...')
-        open('ttree_assignments.txt', 'w').close() # <-- erase previous version.
-        WriteVarBindingsFile(g_objectdefs)
-        WriteVarBindingsFile(g_objects)
-        sys.stderr.write(' done\n')
-
-    except (ValueError, InputError) as err:
-        sys.stderr.write('\n\n'+str(err)+'\n')
-        sys.exit(-1)
-
diff --git a/tools/moltemplate/src/lttree_check.py b/tools/moltemplate/src/lttree_check.py
deleted file mode 100755
index 9a6edf111a..0000000000
--- a/tools/moltemplate/src/lttree_check.py
+++ /dev/null
@@ -1,2211 +0,0 @@
-#!/usr/bin/env python
-
-# Author: Andrew Jewett (jewett.aij at g mail)
-#         http://www.chem.ucsb.edu/~sheagroup
-# License: 3-clause BSD License  (See LICENSE.TXT)
-# Copyright (c) 2011, Regents of the University of California
-# All rights reserved.
-
-"""
-lttree_check.py
-
-The original template file format supports any variable types or file names.
-However if you plan to process template files using lttree.py to create
-LAMMPS-readable input/data files, then variables and file names obey certain 
-naming conventions.  This code attempts to insure these conventions are obeyed
-and to make sure that necessary variables are defined.
-
- -- This code checks static variables (@) and basic LAMMPS syntax --
-
-This program makes an attempt to check that the variables and file names
-which appear in an "lttree" file are not mispelled (or miscapitlised).
-
-It also attempts to check that LAMMPS syntax conventions are obeyed.
-(It checks that the appropriate type of variable is located in each column).
-
-It also attempts to check that all of the needed coeffs are defined.
-
- -- This code does NOT check instance variables ($) --
-
-This code does not check to make sure that all references to instance variables
-(such as $atom, $bond, $angle, $dihedral, $improper or $mol variables) are valid
-This means a user's input script command (like the "group" command) could refer
-to an $atom or $mol which was never defined, and this code would not detect it.
-(Why: Checking for instance variables requires building the entire instance tree
- and checking references uses up additional memory after that. I do not do this
- because memory is often very scarce after building the instance tree.)
-Instead, we could check for these kinds of errors when post-processing of
-the files generated by lttree.py or moltemplate.sh.
-
- -- This is not the pretiest code I've ever written. --
-
-"""
-
-
-import sys
-#from ttree import *
-from lttree_styles import *
-from lttree import *
-from ttree_lex import InputError
-
-if sys.version < '2.6':
-    raise InputError('Error: Alas, you must upgrade to a newer version of python.')
-
-
-#g_no_check_msg = \
-#  "(If this error message is wrong, and/or you would like to continue anyway,\n"+\
-#  "try running moltemplate again using the \"-nocheck\" command-line-argument.)\n"
-
-g_no_check_msg = \
-  '(To continue anyway, run moltemplate using the \"-nocheck\" argument.)\n'
-
-
-
-
-def CheckCommonVarNames(prefix, descr_str, suffix, srcloc):
-    """ Check the name of variables in a lttree-file to confirm 
-        that they follow the conventions used by lttree.  
-        Almost any variable/category name is permitted, except for 
-        names which closely match those reserved by lttree. 
-
-    """
-
-    cat_name, cat_ptkns, leaf_ptkns = \
-        DescrToCatLeafPtkns(descr_str,
-                            srcloc)
-
-    if (cat_name.lower()=='mol'):
-        if (cat_name != 'mol'):
-              raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                               'Variable category: \"'+cat_name+'\" does not match, yet overlaps\n'+
-                               'closely with a reserved lttree variable category.\n'
-                               'Perhaps you meant \"mol\"?')
-
-    elif (cat_name.lower()=='group'):
-        if (cat_name != 'group'):
-              raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                               'Variable category: \"'+cat_name+'\" does not match, yet overlaps\n'+
-                               'closely with a reserved lttree variable category.\n'
-                               'Perhaps you meant \"group\"?')
-    elif (cat_name.lower()=='fix'):
-        if (cat_name != 'fix'):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'Variable category: \"'+cat_name+'\" does not match, yet overlaps\n'+
-                             'closely with a reserved lttree variable category.\n'
-                             'Use \"fix\" instead.')
-    elif (cat_name.lower()=='atom'):
-        if (cat_name != 'atom'):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'Illegal lttree variable category: \"'+cat_name+'\"\n'+
-                             'Use \"atom\" instead.')
-    elif (cat_name.lower()=='bond'):
-        if (cat_name != 'bond'):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'Variable category: \"'+cat_name+'\" does not match, yet overlaps\n'+
-                             'closely with a reserved lttree variable category.\n'
-                             'Use \"bond\" instead.')
-    elif (cat_name.lower()=='angle'):
-        if (cat_name != 'angle'):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'Variable category: \"'+cat_name+'\" does not match, yet overlaps\n'+
-                             'closely with a reserved lttree variable category.\n'
-                             'Use \"angle\" instead.')
-    elif (cat_name.lower()=='dihedral'):
-        if (cat_name != 'dihedral'):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'Variable category: \"'+cat_name+'\" does not match, yet overlaps\n'+
-                             'closely with a reserved lttree variable category.\n'
-                             'Use \"dihedral\" instead.')
-    elif (cat_name.lower()=='improper'):
-        if (cat_name != 'improper'):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'Variable category: \"'+cat_name+'\" does not match, yet overlaps\n'+
-                             'closely with a reserved lttree variable category.\n'
-                             'Use \"improper\" instead.')
-    else:
-        sys.stderr.write('-----------------------------------------------------\n'+
-                         'WARNING: in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                         '  Unrecognised template variable category: \"'+cat_name+'\"\n'+
-                         '-----------------------------------------------------\n')
-
-
-
-
-
-
-def CheckDataFileNames(filename,
-                       srcloc,
-                       write_command,
-                       fnames_found):
-    N_data_prefix = len(data_prefix)
-    #data_prefix_no_space = data_prefix.rstrip()
-    N_data_prefix_no_space = len(data_prefix)
-
-    section_name = filename[N_data_prefix:]
-
-    if ((section_name.lower() == 'atom') or
-        (section_name.lower() == 'atoms')):
-        if (filename != data_atoms):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'Output file name (\"'+filename+'\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"'+data_atoms+'\"?')
-
-        elif (write_command == 'write_once'):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
-                             'You should probably use write(\"'+filename+'\") instead.\n')
-
-
-    elif ((section_name.lower() == 'velocities') or
-          (section_name.lower() == 'velocity')):
-        if (filename != data_velocities):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'Output file name (\"'+filename+'\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"'+data_velocities+'\"?')
-        elif (write_command == 'write_once'):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
-                             'You should probably use write(\"'+filename+'\") instead.\n')
-
-
-    elif ((section_name.lower() == 'mass') or 
-          (section_name.lower() == 'masses')):
-        if (filename != data_masses):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'Output file name (\"'+filename+'\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"'+data_masses+'\"?')
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
-                             'You should probably use write_once(\"'+filename+'\") instead.\n')
-
-    elif ((section_name.lower() == 'ellipsoids') or 
-          (section_name.lower() == 'ellipsoid') or 
-          (section_name.lower() == 'elipsoids') or 
-          (section_name.lower() == 'elipsoid')):
-        if (filename != data_ellipsoids):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'Output file name (\"'+filename+'\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"'+data_ellipsoids+'\"?')
-        elif (write_command == 'write_once'):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
-                             'You should probably use write(\"'+filename+'\") instead.\n')
-
-    elif ((section_name.lower() == 'triangle') or 
-          (section_name.lower() == 'triangles')):
-        if (filename != data_triangles):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'Output file name (\"'+filename+'\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"'+data_triangles+'\"?')
-        elif (write_command == 'write_once'):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
-                             'You should probably use write(\"'+filename+'\") instead.\n')
-
-    elif ((section_name.lower() == 'line') or 
-          (section_name.lower() == 'lines')):
-        if (filename != data_lines):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'Output file name (\"'+filename+'\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"'+data_lines+'\"?')
-        elif (write_command == 'write_once'):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
-                             'You should probably use write(\"'+filename+'\") instead.\n')
-
-    elif ((section_name.lower().find('pair coef') == 0) or
-          (section_name.lower().find('pair_coef') == 0) or
-          (section_name.lower().find('paircoef') == 0) or
-          (section_name.lower().find('pair by type') == 0) or
-          (section_name.lower().find('pair bytype') == 0) or
-          (section_name.lower().find('pair_by_type') == 0) or
-          (section_name.lower().find('pair_bytype') == 0) or
-          (section_name.lower().find('pairbytype') == 0)):
-        if (filename != data_pair_coeffs):
-            err_msg = 'Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+\
-                      'Output file name (\"'+filename+'\") does not match,\n'+\
-                      'yet overlaps closely with reserved lttree-file name.\n'+\
-                      'Perhaps you meant \"'+data_pair_coeffs+'\"?'
-            if ((section_name.lower().find('by type') != -1) or
-                (section_name.lower().find('by_type') != -1) or
-                (section_name.lower().find('bytype') != -1)):
-                err_msg += '\n    (Note: "pair" parameters are always assigned by type.\n'+\
-                           '     There\'s no need to specify \"by type\")'
-            raise InputError(err_msg)
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
-                             'You should probably use write_once(\"'+filename+'\") instead.\n')
-
-    elif ((section_name.lower().find('bond coef') == 0) or
-          (section_name.lower().find('bond_coef') == 0) or
-          (section_name.lower().find('bondcoef') == 0)):
-        if (filename != data_bond_coeffs):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'Output file name (\"'+filename+'\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"'+data_bond_coeffs+'\"?')
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
-                             'You should probably use write_once(\"'+filename+'\") instead.\n')
-
-    elif ((section_name.lower().find('angle coef') == 0) or
-          (section_name.lower().find('angle_coef') == 0) or
-          (section_name.lower().find('anglecoef') == 0)):
-        if (filename != data_angle_coeffs):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'Output file name (\"'+filename+'\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"'+data_angle_coeffs+'\"?')
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
-                             'You should probably use write_once(\"'+filename+'\") instead.\n')
-
-    elif ((section_name.lower().find('dihedral coef') == 0) or
-          (section_name.lower().find('dihedral_coef') == 0) or
-          (section_name.lower().find('dihedralcoef') == 0)):
-        if (filename != data_dihedral_coeffs):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'Output file name (\"'+filename+'\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"'+data_dihedral_coeffs+'\"?')
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
-                             'You should probably use write_once(\"'+filename+'\") instead.\n')
-
-    elif ((section_name.lower().find('improper coef') == 0) or
-          (section_name.lower().find('improper_coef') == 0) or
-          (section_name.lower().find('impropercoef') == 0)):
-        if (filename != data_improper_coeffs):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'Output file name (\"'+filename+'\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"'+data_improper_coeffs+'\"?')
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
-                             'You should probably use write_once(\"'+filename+'\") instead.\n')
-
-
-    # -- class2 data sections --
-    elif ((section_name.lower().find('bondbond coef') == 0) or
-          (section_name.lower().find('bondbond_coef') == 0) or
-          (section_name.lower().find('bondbondcoef') == 0)):
-        if (filename != data_bondbond_coeffs):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'Output file name (\"'+filename+'\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"'+data_bondbond_coeffs+'\"?')
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
-                             'You should probably use write_once(\"'+filename+'\") instead.\n')
-
-    elif ((section_name.lower().find('bondangle coef') == 0) or
-          (section_name.lower().find('bondangle_coef') == 0) or
-          (section_name.lower().find('bondanglecoef') == 0)):
-        if (filename != data_bondangle_coeffs):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'Output file name (\"'+filename+'\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"'+data_bondangle_coeffs+'\"?')
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
-                             'You should probably use write_once(\"'+filename+'\") instead.\n')
-
-    elif ((section_name.lower().find('middlebondtorsion coef') == 0) or
-          (section_name.lower().find('middlebondtorsion_coef') == 0) or
-          (section_name.lower().find('middlebondtorsioncoef') == 0) or
-          (section_name.lower().find('middlebondtorision coef') == 0) or
-          (section_name.lower().find('middlebondtorision_coef') == 0) or
-          (section_name.lower().find('middlebondtorisioncoef') == 0)):
-        if (filename != data_middlebondtorsion_coeffs):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'Output file name (\"'+filename+'\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"'+data_middlebondtorsion_coeffs+'\"?')
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
-                             'You should probably use write_once(\"'+filename+'\") instead.\n')
-
-    elif ((section_name.lower().find('endbondtorsion coef') == 0) or
-          (section_name.lower().find('endbondtorsion_coef') == 0) or
-          (section_name.lower().find('endbondtorsioncoef') == 0) or
-          (section_name.lower().find('endbondtorision coef') == 0) or
-          (section_name.lower().find('endbondtorision_coef') == 0) or
-          (section_name.lower().find('endbondtorisioncoef') == 0)):
-        if (filename != data_endbondtorsion_coeffs):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'Output file name (\"'+filename+'\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"'+data_endbondtorsion_coeffs+'\"?')
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
-                             'You should probably use write_once(\"'+filename+'\") instead.\n')
-
-    elif ((section_name.lower().find('angletorsion coef') == 0) or
-          (section_name.lower().find('angletorsion_coef') == 0) or
-          (section_name.lower().find('angletorsioncoef') == 0) or
-          (section_name.lower().find('angletorision coef') == 0) or
-          (section_name.lower().find('angletorision_coef') == 0) or
-          (section_name.lower().find('angletorisioncoef') == 0)):
-        if (filename != data_angletorsion_coeffs):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'Output file name (\"'+filename+'\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"'+data_angletorsion_coeffs+'\"?')
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
-                             'You should probably use write_once(\"'+filename+'\") instead.\n')
-
-    elif ((section_name.lower().find('angleangletorsion coef') == 0) or
-          (section_name.lower().find('angleangletorsion_coef') == 0) or
-          (section_name.lower().find('angleangletorsioncoef') == 0) or
-          (section_name.lower().find('angleangletorision coef') == 0) or
-          (section_name.lower().find('angleangletorision_coef') == 0) or
-          (section_name.lower().find('angleangletorisioncoef') == 0)):
-        if (filename != data_angleangletorsion_coeffs):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'Output file name (\"'+filename+'\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"'+data_angleangletorsion_coeffs+'\"?')
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
-                             'You should probably use write_once(\"'+filename+'\") instead.\n')
-
-    elif ((section_name.lower().find('bondbond13 coef') == 0) or
-          (section_name.lower().find('bondbond13_coef') == 0) or
-          (section_name.lower().find('bondbond13coef') == 0)):
-        if (filename != data_bondbond13_coeffs):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'Output file name (\"'+filename+'\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"'+data_bondbond13_coeffs+'\"?')
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
-                             'You should probably use write_once(\"'+filename+'\") instead.\n')
-
-    elif ((section_name.lower().find('angleangle coef') == 0) or
-          (section_name.lower().find('angleangle_coef') == 0) or
-          (section_name.lower().find('angleanglecoef') == 0)):
-        if (filename != data_angleangle_coeffs):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'Output file name (\"'+filename+'\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"'+data_angleangle_coeffs+'\"?')
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
-                             'You should probably use write_once(\"'+filename+'\") instead.\n')
-
-
-    elif ((section_name.lower() == 'bonds by type') or
-          (section_name.lower() == 'bonds bytype') or          
-          (section_name.lower() == 'bonds_by_type') or
-          (section_name.lower() == 'bonds_bytype') or
-          (section_name.lower() == 'bondsbytype') or
-          (section_name.lower() == 'bond by type') or
-          (section_name.lower() == 'bond bytype') or          
-          (section_name.lower() == 'bond_by_type') or
-          (section_name.lower() == 'bond_bytype') or
-          (section_name.lower() == 'bondbytype')):
-        if (filename != data_bonds_by_type):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'Output file name (\"'+filename+'\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"'+data_bonds_by_type+'\"?')
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
-                             'You should probably use write_once(\"'+filename+'\") instead.\n')
-
-
-
-    elif ((section_name.lower() == 'angles by type') or
-          (section_name.lower() == 'angles bytype') or          
-          (section_name.lower() == 'angles_by_type') or
-          (section_name.lower() == 'angles_bytype') or
-          (section_name.lower() == 'anglesbytype') or
-          (section_name.lower() == 'angle by type') or
-          (section_name.lower() == 'angle bytype') or          
-          (section_name.lower() == 'angle_by_type') or
-          (section_name.lower() == 'angle_bytype') or
-          (section_name.lower() == 'anglebytype')):
-        if (filename != data_angles_by_type):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'Output file name (\"'+filename+'\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"'+data_angles_by_type+'\"?')
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
-                             'You should probably use write_once(\"'+filename+'\") instead.\n')
-
-    elif ((section_name.lower() == 'dihedrals by type') or
-          (section_name.lower() == 'dihedrals bytype') or          
-          (section_name.lower() == 'dihedrals_by_type') or
-          (section_name.lower() == 'dihedrals_bytype') or
-          (section_name.lower() == 'dihedralsbytype') or
-          (section_name.lower() == 'dihedral by type') or
-          (section_name.lower() == 'dihedral bytype') or          
-          (section_name.lower() == 'dihedral_by_type') or
-          (section_name.lower() == 'dihedral_bytype') or
-          (section_name.lower() == 'dihedralbytype')):
-        if (filename != data_dihedrals_by_type):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'Output file name (\"'+filename+'\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"'+data_dihedrals_by_type+'\"?')
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
-                             'You should probably use write_once(\"'+filename+'\") instead.\n')
-
-    elif ((section_name.lower() == 'impropers by type') or
-          (section_name.lower() == 'impropers bytype') or          
-          (section_name.lower() == 'impropers_by_type') or
-          (section_name.lower() == 'impropers_bytype') or
-          (section_name.lower() == 'impropersbytype') or
-          (section_name.lower() == 'improper by type') or
-          (section_name.lower() == 'improper bytype') or          
-          (section_name.lower() == 'improper_by_type') or
-          (section_name.lower() == 'improper_bytype') or
-          (section_name.lower() == 'improperbytype')):
-        if (filename != data_impropers_by_type):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'Output file name (\"'+filename+'\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"'+data_impropers_by_type+'\"?')
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
-                             'You should probably use write_once(\"'+filename+'\") instead.\n')
-
-
-
-
-    elif ((section_name.lower() == 'bonds') or
-          (section_name.lower() == 'bond')):
-        if (filename != data_bonds):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'Output file name (\"'+filename+'\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"'+data_bonds+'\"?')
-        elif (write_command == 'write_once'):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
-                             'You should probably use write(\"'+filename+'\") instead.\n')
-
-    elif ((section_name.lower().find('bond list') == 0) or
-          (section_name.lower().find('bonds list') == 0) or
-          (section_name.lower().find('bond_list') == 0) or
-          (section_name.lower().find('bonds_list') == 0)):
-        if (filename != data_bond_list):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'Output file name (\"'+filename+'\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"'+data_bonds_by_type+'\"?')
-        elif (write_command != 'write'):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
-                             'You should probably use write(\"'+filename+'\") instead.\n')
-
-
-    elif ((section_name.lower() == 'angles') or
-          (section_name.lower() == 'angle')):
-        if (filename != data_angles):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'Output file name (\"'+filename+'\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"'+data_angles+'\"?')
-        elif (write_command == 'write_once'):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
-                             'You should probably use write(\"'+filename+'\") instead.\n')
-
-    elif ((section_name.lower() == 'dihedrals') or
-          (section_name.lower() == 'dihedral')):
-        if (filename != data_dihedrals):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'Output file name (\"'+filename+'\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"'+data_dihedrals+'\"?')
-        elif (write_command == 'write_once'):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
-                             'You should probably use write(\"'+filename+'\") instead.\n')
-
-    elif ((section_name.lower() == 'impropers') or
-          (section_name.lower() == 'improper')):
-        if (filename != data_impropers):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'Output file name (\"'+filename+'\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"'+data_impropers+'\"?')
-        elif (write_command == 'write_once'):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
-                             'You should probably use write(\"'+filename+'\") instead.\n')
-
-    elif ((section_name.lower() == 'box boundaries') or
-          (section_name.lower() == 'box boundary') or
-          (section_name.lower() == 'boundaries') or
-          (section_name.lower() == 'boundary') or
-          (section_name.lower() == 'boundary conditions') or
-          (section_name.lower() == 'periodic boundaries') or
-          (section_name.lower() == 'periodic boundary conditions') or
-          (section_name.lower() == 'periodic_boundaries') or
-          (section_name.lower() == 'periodic_boundary_conditions') or
-          (section_name.lower() == 'pbc')):
-        if ((filename != data_boundary) and
-            (filename != data_pbc)):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'Output file name (\"'+filename+'\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"'+data_boundary+'\"?\n'
-                             '(Specify periodic boundary conditions this way.)')
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
-                             'You should probably use write_once(\"'+filename+'\") instead.\n')
-        elif (filename == data_pbc):
-            sys.stderr.write('WARNING: write_once(\"'+data_pbc+'\") is depreciated.\n'
-                             '     Use write_once(\"'+data_boundary+'\") instead.\n')
-
-
-
-
-def CheckCommonFileNames(filename,
-                         srcloc,
-                         write_command,
-                         filenames_found):
-    """ 
-    Check the write() or write_once() statements in a 
-    lttree-file to make sure that the files being written 
-    follow the conventions used by lttree.  
-    Almost any file name is permitted, except for file names 
-    which closely match those reserved by lttree. 
-
-    """
-
-    filenames_found.add(filename)
-
-    N_data_prefix = len(data_prefix)
-    #data_prefix_no_space = data_prefix.rstrip()
-    N_data_prefix_no_space = len(data_prefix_no_space)
-
-    if ((filename[:N_data_prefix].lower() == data_prefix.lower()) and
-        (filename[:N_data_prefix] != data_prefix)):
-        raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                         'The beginning of output file (\"'+filename+'\")\n'
-                         'does not match yet overlaps closely with a reserved lttree-file name prefix.\n'
-                         '(\"'+data_prefix+'\").  Perhaps you meant \"'+data_prefix+filename[N_data_prefix:]+'\"?')
-
-    # check did they forget the space?
-    if (filename[:N_data_prefix_no_space] == data_prefix_no_space):
-        if (filename[:N_data_prefix] == data_prefix):
-
-            CheckDataFileNames(filename,
-                               srcloc,
-                               write_command,
-                               filenames_found)
-
-        else:
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'The beginning of output file (\"'+filename+'\")\n'
-                             'does not match yet overlaps closely with a reserved lttree-file name prefix.\n'
-                             '(\"'+data_prefix+'\").  Perhaps you meant \"'+data_prefix+filename[N_data_prefix_no_space:]+'\"?')
-
-
-    elif ((filename.lower() == 'box boundaries') or
-          (filename.lower() == 'box boundary') or
-          (filename.lower() == 'boundaries') or
-          (filename.lower() == 'boundary') or
-          (filename.lower() == 'boundary conditions') or
-          (filename.lower() == 'periodic boundaries') or
-          (filename.lower() == 'periodic boundary conditions') or
-          (filename.lower() == 'periodic_boundaries') or
-          (filename.lower() == 'periodic_boundary_conditions') or
-          (filename.lower() == 'pbc')):
-        # In that case (for one thing) they forgot the data_prefix
-        raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                         'Output file name (\"'+filename+'\") does not match,\n'
-                         'yet overlaps closely with reserved lttree-file name.\n'
-                         'Perhaps you meant \"'+data_boundary+'\"?\n'
-                         '(Specify periodic boundary conditions this way.)')
-
-
-
-    elif ((filename.lower() == 'init') or
-          (filename.lower() == 'in init') or
-          (filename.lower() == 'ininit') or
-          (filename.lower() == 'initialize') or
-          (filename.lower() == 'in initialize') or
-          (filename.lower() == 'ininitialize')):
-        if (filename != in_init):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'Output file name (\"'+filename+'\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"'+in_init+'\"?')
-        elif (write_command != 'write_once'):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
-                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
-                             'You should probably use write_once(\"'+filename+'\") instead.\n')
-
-    elif ((filename.lower() == 'settings') or
-          (filename.lower() == 'in settings') or
-          (filename.lower() == 'insettings')):
-
-        if (filename != in_settings):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'Output file name (\"'+filename+'\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"'+in_settings+'\"?')
-
-    elif ((filename.lower() == 'set_coords') or
-          (filename.lower() == 'set coords') or
-          (filename.lower() == 'setcoords') or
-          (filename.lower() == 'in set_coords') or
-          (filename.lower() == 'in set coords') or
-          (filename.lower() == 'in setcoords')):
-        if (filename != in_set_coords):
-            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
-                             'Output file name (\"'+filename+'\") does not match,\n'
-                             'yet overlaps closely with reserved lttree-file name.\n'
-                             'Perhaps you meant \"'+in_set_coords+'\"?')
-
-
-
-
-
-
-
-def CheckSyntaxCheap(lex):
-
-    """ Parse() builds a static tree of StaticObjs by parsing text file.
-    -The "lex" argument is afile or input stream which has been converted 
-     to a "TemplateLexer" object (similar to the python's built-in shlex lexer).
-    """
-
-    fnames_found = set([])
-    prematurely_read_token = None
-
-    while True:
-
-        if prematurely_read_token == None:
-            command = lex.get_token()
-        else:
-            command = prematurely_read_token
-        prematurely_read_token = None
-
-        #print('Parse(): token = \"'+command+'\", '+lex.error_leader())
-
-        if command == lex.eof:
-            #print('Parse(): EOF encountered\n')
-            break
-
-        if ((command == 'write') or (command == 'write_once')):
-            open_paren  = lex.get_token()
-
-            #print('Parse():     open_paren=\"'+open_paren+'\"')
-
-            if open_paren=='{': 
-                # ..then the user neglected to specify the "filename" file-name
-                # argument.  In that case, supply the default, ''.
-                # (which is shorthand for the standard out in this case)
-                open_curly = open_paren[0]
-                open_paren  = ''
-                close_paren = ''
-                filename   = ''
-                srcloc  = lex.GetSrcLoc()
-            else:
-                filename   = lex.get_token()
-                if filename == ')':
-                    filename == ''
-                    close_paren = ')'
-                else:
-                    close_paren = lex.get_token()
-                open_curly  = lex.get_token()
-                srcloc      = lex.GetSrcLoc()
-
-            if ((open_curly != '{') or 
-                ((open_paren == '')  and (close_paren != '')) or
-                ((open_paren == '(') and (close_paren != ')'))):
-                raise InputError('Error: in '+lex.error_leader()+'\n\n'
-                                 'Syntax error at beginning of '+command+' command.')
-
-            filename = RemoveOuterQuotes(filename, lex.quotes)
-            # The previous line is similar to:
-            #filename = filename.strip(lex.quotes)
-
-
-            CheckCommonFileNames(filename, lex.GetSrcLoc(), command, fnames_found)
-
-
-            tmpl_contents = lex.ReadTemplate()
-            StaticObj.CleanupReadTemplate(tmpl_contents, lex)
-
-
-            for entry in tmpl_contents:
-                if (type(entry) is VarRef):
-
-                    CheckCommonVarNames(entry.prefix,
-                                        entry.descr_str, 
-                                        entry.suffix,
-                                        entry.srcloc)
-
-
-    #if (data_velocities not in fnames_found):
-    #    sys.stderr.write('-------------------------------------------------\n'
-    #                     'WARNING: \"'+data_velocities+'\" file not found\n'
-    #                     '-------------------------------------------------\n')
-    #if (data_pair_coeffs not in fnames_found):
-    #    sys.stderr.write('-------------------------------------------------\n'
-    #                     'WARNING: \"'+data_pair_coeffs+'\" file not found\n'
-    #                     '-------------------------------------------------\n')
-    if (data_atoms not in fnames_found):
-        sys.stderr.write('WARNING: \"'+data_atoms+'\" file not found\n')
-    if (data_masses not in fnames_found):
-        sys.stderr.write('WARNING: \"'+data_masses+'\" file not found\n')
-    #if (data_bonds not in fnames_found):
-    #    sys.stderr.write('--------------------------------------------------\n'
-    #                     'WARNING: \"'+data_bonds+'\" file not found\n'
-    #                     '--------------------------------------------------\n')
-    #if (data_angles not in fnames_found):
-    #    sys.stderr.write('--------------------------------------------------\n'
-    #                     'WARNING: \"'+data_angles+'\" file not found\n'
-    #                     '--------------------------------------------------\n')
-    #if (data_dihedrals not in fnames_found):
-    #    sys.stderr.write('--------------------------------------------------\n'
-    #                     'WARNING: \"'+data_dihedrals+'\" file not found\n'
-    #                     '--------------------------------------------------\n')
-    #if (data_impropers not in fnames_found):
-    #    sys.stderr.write('--------------------------------------------------\n'
-    #                     'WARNING: \"'+data_impropers+'\" file not found\n'
-    #                     '--------------------------------------------------\n')
-    #if (data_bond_coeffs not in fnames_found):
-    #    sys.stderr.write('--------------------------------------------------\n'
-    #                     'WARNING: \"'+data_bond_coeffs+'\" file not found\n'
-    #                     '--------------------------------------------------\n')
-    #if (data_angle_coeffs not in fnames_found):
-    #    sys.stderr.write('--------------------------------------------------\n'
-    #                     'WARNING: \"'+data_angle_coeffs+'\" file not found\n'
-    #                     '--------------------------------------------------\n')
-    #if (data_dihedral_coeffs not in fnames_found):
-    #    sys.stderr.write('--------------------------------------------------\n'
-    #                     'WARNING: \"'+data_dihedral_coeffs+'\" file not found\n'
-    #                     '--------------------------------------------------\n')
-    #if (data_improper_coeffs not in fnames_found):
-    #    sys.stderr.write('--------------------------------------------------\n'
-    #                     'WARNING: \"'+data_imrpoper_coeffs+'\" file not found\n'
-    #                     '--------------------------------------------------\n')
-    if (in_init not in fnames_found):
-        sys.stderr.write('WARNING: \"'+in_init+'\" file not found\n')
-    
-    if (in_settings not in fnames_found):
-        sys.stderr.write('WARNING: \"'+in_settings+'\" file not found\n')
-
-
-
-
-
-def CheckSyntaxStatic(context_node, 
-                      root_node, 
-                      atom_column_names,
-                      data_pair_coeffs_defined,
-                      data_bond_coeffs_defined,
-                      data_angle_coeffs_defined,
-                      data_dihedral_coeffs_defined,
-                      data_improper_coeffs_defined,
-                      in_pair_coeffs_defined,
-                      in_bond_coeffs_defined,
-                      in_angle_coeffs_defined,
-                      in_dihedral_coeffs_defined,
-                      in_improper_coeffs_defined,
-                      search_instance_commands):
-
-    if search_instance_commands:
-        assert(isinstance(context_node, StaticObj))
-        commands = context_node.instance_commands
-    else:
-        # Note: Leaf nodes contain no commands, so skip them
-        if (not hasattr(context_node, 'commands')):
-            return
-        # Otherwise process their commands
-        commands = context_node.commands
-
-    for command in commands:
-        if isinstance(command, WriteFileCommand):
-
-            filename = command.filename
-
-            if filename == None:  # (The "create_var" command causes this)
-                pass
-            elif (filename.find(in_prefix) == 0): #if filename begins with "In "
-                CheckInFileSyntax(command.tmpl_list,
-                                  root_node,
-                                  in_pair_coeffs_defined,
-                                  in_bond_coeffs_defined,
-                                  in_angle_coeffs_defined,
-                                  in_dihedral_coeffs_defined,
-                                  in_improper_coeffs_defined)
-
-            elif filename == 'Data Atoms':
-                table = TableFromTemplate(command.tmpl_list,
-                                          [[' ', '\t', '\r'], '\n'],
-                                          [True, False])
-                for i in range(0, len(table)):
-
-                    assert(hasattr(table[i], '__len__'))
-                    if len(table[i]) == 0:
-                        pass # skip blank lines
-                    elif ((len(table[i]) > 1) and
-                        isinstance(table[i][0], TextBlock) and
-                        (len(table[i][0].text) > 0) and
-                        (table[i][0].text == '#')):
-                        pass # skip comment lines
-                    else:
-                        syntax_err = False
-
-                        if len(table[i]) < len(atom_column_names):
-                            syntax_err = True
-                        else:
-                            syntax_err = False
-                            for j in range(0, len(atom_column_names)):
-                                if ((atom_column_names[j].lower() == 'atom-id') and
-                                    (not ((j < len(table[i])) and
-                                          isinstance(table[i][j], VarRef) and
-                                          (table[i][j].prefix in ('$','${')) and
-                                          (ExtractCatName(table[i][j].descr_str) == 'atom')))):
-                                    syntax_err = True
-                                elif ((atom_column_names[j].lower() == 'molecule-id') and
-                                      (not ((j < len(table[i])) and
-                                            isinstance(table[i][j], VarRef) and
-                                            (table[i][j].prefix in ('$','${')) and
-                                            (ExtractCatName(table[i][j].descr_str) == 'mol')))):
-                                    syntax_err = True
-                                elif ((atom_column_names[j].lower() == 'atom-type') and
-                                      (not ((j < len(table[i])) and
-                                            (isinstance(table[i][j], VarRef)) and 
-                                            (table[i][j].prefix in ('@', '@{')) and 
-                                            (table[i][j].nptr.cat_name == 'atom') and 
-                                            (table[i][j].nptr.cat_node == root_node)))):
-                                    syntax_err = True
-
-                        if syntax_err:
-                            correct_rows_list = [s for s in atom_column_names]
-                            for j in range(0, len(correct_rows_list)):
-                                if correct_rows_list[j].lower() == 'atom-id':
-                                        correct_rows_list[j] = '$atom:id'
-                                elif correct_rows_list[j].lower() == 'atom-type':
-                                    correct_rows_list[j] = '@atom:type'
-                                elif correct_rows_list[j].lower() == 'molecule-id':
-                                    correct_rows_list[j] = '$mol:id'
-                                correct_rows_msg = ' '.join(correct_rows_list)
-                            raise InputError('----------------------------------------------------\n'+
-                                             '     Syntax error near '+
-                                             ErrorLeader(table[i][0].srcloc.infile,
-                                                         table[i][0].srcloc.lineno)+'\n'
-                                             '     Invalid "Data Atoms" syntax.\n'+
-                                             'Each line of the \"Data Atoms\" section should have this format:\n\n'
-                                             '  '+correct_rows_msg+'\n\n'
-                                             'You may have forgotten to specify the LAMMPS atom_style.\n'+
-                                             '(You can do this running moltemplate with the -atom-style _style_ argument.)\n'+
-                                             '----------------------------------------------------\n'+
-                                             g_no_check_msg)
-
-            elif filename == 'Data Bonds':
-                table = TableFromTemplate(command.tmpl_list,
-                                          [[' ', '\t', '\r'], '\n'],
-                                          [True, False])
-                for i in range(0, len(table)):
-                    syntax_err = False
-                    assert(hasattr(table[i], '__len__'))
-                    if len(table[i]) > 0:
-                        if ((len(table[i]) > 1) and
-                            isinstance(table[i][0], TextBlock) and
-                            (len(table[i][0].text) > 0) and
-                            (table[i][0].text == '#')):
-                            pass
-                        else:
-                            if len(table[i]) < 4:
-                                syntax_err = True
-                            table_entry = table[i][0]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$','${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'bond'))):
-                                syntax_err = True
-                            if len(table[i]) > 1:
-                                table_entry = table[i][1]
-                            if (not ((isinstance(table_entry, VarRef)) and 
-                                     (table_entry.prefix in ('@', '@{')) and 
-                                     (table_entry.nptr.cat_name == 'bond') and 
-                                     (table_entry.nptr.cat_node == root_node))):
-                                syntax_err = True
-                            if len(table[i]) > 2:
-                                table_entry = table[i][2]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$','${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
-                                syntax_err = True
-                            if len(table[i]) > 3:
-                                table_entry = table[i][3]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$','${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
-                                syntax_err = True
-
-                            if syntax_err:
-                                raise InputError('----------------------------------------------------\n'+
-                                                 '     Syntax error near '+
-                                                 ErrorLeader(table[i][0].srcloc.infile,
-                                                             table[i][0].srcloc.lineno)+'\n'
-                                                 '     Incorrect "Data Bonds" syntax.\n'+
-                                                 'Each line of the \"Data Bonds\" section should have this format:\n\n'
-                                                 '  $bond:id @bond:type $atom:id1 $atom:id2\n'+
-                                                 '----------------------------------------------------\n'+
-                                                 g_no_check_msg)
-
-
-            elif filename == 'Data Bond List':
-                table = TableFromTemplate(command.tmpl_list,
-                                          [[' ', '\t', '\r'], '\n'],
-                                          [True, False])
-                for i in range(0, len(table)):
-                    syntax_err = False
-                    assert(hasattr(table[i], '__len__'))
-                    if len(table[i]) > 0:
-                        if ((len(table[i]) > 1) and
-                            isinstance(table[i][0], TextBlock) and
-                            (len(table[i][0].text) > 0) and
-                            (table[i][0].text == '#')):
-                            pass
-                        else:
-                            if len(table[i]) < 3:
-                                syntax_err = True
-                            table_entry = table[i][0]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$','${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'bond'))):
-                                syntax_err = True
-                            if len(table[i]) > 1:
-                                table_entry = table[i][1]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$','${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
-                                syntax_err = True
-                            if len(table[i]) > 2:
-                                table_entry = table[i][2]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$','${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
-                                syntax_err = True
-
-                            if syntax_err:
-                                raise InputError('----------------------------------------------------\n'+
-                                                 '     Syntax error near '+
-                                                 ErrorLeader(table[i][0].srcloc.infile,
-                                                             table[i][0].srcloc.lineno)+'\n'
-                                                 '     Incorrect "Data Bond List" syntax.\n'+
-                                                 'Each lines in this section should have this format:\n\n'
-                                                 '  $bond:id $atom:id1 $atom:id2\n'+
-                                                 '----------------------------------------------------\n'+
-                                                 g_no_check_msg)
-
-
-            elif filename == 'Data Angles':
-                table = TableFromTemplate(command.tmpl_list,
-                                          [[' ', '\t', '\r'], '\n'],
-                                          [True, False])
-                for i in range(0, len(table)):
-                    syntax_err = False
-                    assert(hasattr(table[i], '__len__'))
-                    if len(table[i]) > 0:
-                        if ((len(table[i]) > 1) and
-                            isinstance(table[i][0], TextBlock) and
-                            (len(table[i][0].text) > 0) and
-                            (table[i][0].text == '#')):
-                            pass
-                        else:
-                            if len(table[i]) < 5:
-                                syntax_err = True
-                            table_entry = table[i][0]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$','${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'angle'))):
-                                syntax_err = True
-                            if len(table[i]) > 1:
-                                table_entry = table[i][1]
-                            if (not ((isinstance(table_entry, VarRef)) and 
-                                     (table_entry.prefix in ('@', '@{')) and 
-                                     (table_entry.nptr.cat_name == 'angle') and 
-                                     (table_entry.nptr.cat_node == root_node))):
-                                syntax_err = True
-                            if len(table[i]) > 2:
-                                table_entry = table[i][2]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$','${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
-                                syntax_err = True
-                            if len(table[i]) > 3:
-                                table_entry = table[i][3]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$','${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
-                                syntax_err = True
-                            if len(table[i]) > 4:
-                                table_entry = table[i][4]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$','${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
-                                syntax_err = True
-
-                            if syntax_err:
-                                raise InputError('----------------------------------------------------\n'+
-                                                 '     Syntax error near '+
-                                                 ErrorLeader(table[i][0].srcloc.infile,
-                                                             table[i][0].srcloc.lineno)+'\n'
-                                                 '     Incorrect "Data Angles" syntax.\n'+
-                                                 'Each line of the \"Data Angles\" section should have this format:\n\n'
-                                                 '  $angle:id @angle:type $atom:id1 $atom:id2 $atom:id3\n'+
-                                                 '----------------------------------------------------\n\n'+
-                                                 g_no_check_msg)
-
-            elif filename == 'Data Dihedrals':
-                table = TableFromTemplate(command.tmpl_list,
-                                          [[' ', '\t', '\r'], '\n'],
-                                          [True, False])
-                for i in range(0, len(table)):
-                    syntax_err = False
-                    assert(hasattr(table[i], '__len__'))
-                    if len(table[i]) > 0:
-                        if ((len(table[i]) > 1) and
-                            isinstance(table[i][0], TextBlock) and
-                            (len(table[i][0].text) > 0) and
-                            (table[i][0].text == '#')):
-                            pass
-                        else:
-                            if len(table[i]) < 6:
-                                syntax_err = True
-                            table_entry = table[i][0]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$','${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'dihedral'))):
-                                syntax_err = True
-                            if len(table[i]) > 1:
-                                table_entry = table[i][1]
-                            if (not ((isinstance(table_entry, VarRef)) and 
-                                     (table_entry.prefix in ('@', '@{')) and 
-                                     (table_entry.nptr.cat_name == 'dihedral') and 
-                                     (table_entry.nptr.cat_node == root_node))):
-                                syntax_err = True
-                            if len(table[i]) > 2:
-                                table_entry = table[i][2]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$','${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
-                                syntax_err = True
-                            if len(table[i]) > 3:
-                                table_entry = table[i][3]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$','${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
-                                syntax_err = True
-                            if len(table[i]) > 4:
-                                table_entry = table[i][4]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$','${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
-                                syntax_err = True
-                            if len(table[i]) > 5:
-                                table_entry = table[i][5]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$','${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
-                                syntax_err = True
-
-                            if syntax_err:
-                                raise InputError('----------------------------------------------------\n'+
-                                                 '     Syntax error near '+
-                                                 ErrorLeader(table[i][0].srcloc.infile,
-                                                             table[i][0].srcloc.lineno)+'\n'
-                                                 '     Incorrect "Data Dihedrals" syntax.\n'+
-                                                 'Each line of the \"Data Dihedrals\" section should have this format:\n\n'
-                                                 '  $dihedral:id @dihedral:type $atom:id1 $atom:id2 $atom:id3 $atom:id4\n'+
-                                                 '----------------------------------------------------\n'+
-                                                 g_no_check_msg)
-
-            elif filename == 'Data Impropers':
-                table = TableFromTemplate(command.tmpl_list,
-                                          [[' ', '\t', '\r'], '\n'],
-                                          [True, False])
-                for i in range(0, len(table)):
-                    syntax_err = False
-                    assert(hasattr(table[i], '__len__'))
-                    if len(table[i]) > 0:
-                        if ((len(table[i]) > 1) and
-                            isinstance(table[i][0], TextBlock) and
-                            (len(table[i][0].text) > 0) and
-                            (table[i][0].text == '#')):
-                            pass
-                        else:
-                            if len(table[i]) < 6:
-                                syntax_err = True
-                            table_entry = table[i][0]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$','${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'improper'))):
-                                syntax_err = True
-                            if len(table[i]) > 1:
-                                table_entry = table[i][1]
-                            if (not ((isinstance(table_entry, VarRef)) and 
-                                     (table_entry.prefix in ('@', '@{')) and 
-                                     (table_entry.nptr.cat_name == 'improper') and 
-                                     (table_entry.nptr.cat_node == root_node))):
-                                syntax_err = True
-                            if len(table[i]) > 2:
-                                table_entry = table[i][2]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$','${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
-                                syntax_err = True
-                            if len(table[i]) > 3:
-                                table_entry = table[i][3]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$','${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
-                                syntax_err = True
-                            if len(table[i]) > 4:
-                                table_entry = table[i][4]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$','${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
-                                syntax_err = True
-                            if len(table[i]) > 5:
-                                table_entry = table[i][5]
-                            if (not ((isinstance(table_entry, VarRef)) and
-                                     (table_entry.prefix in ('$','${')) and
-                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
-                                syntax_err = True
-
-                            if syntax_err:
-                                raise InputError('----------------------------------------------------\n'+
-                                                 '     Syntax error near '+
-                                                 ErrorLeader(table[i][0].srcloc.infile,
-                                                             table[i][0].srcloc.lineno)+'\n'
-                                                 '     Incorrect "Data Impropers" syntax.\n'+
-                                                 'Each line of the \"Data Impropers\" section should have this format:\n\n'
-                                                 '  $improper:id @improper:type $atom:id1 $atom:id2 $atom:id3 $atom:id4\n'+
-                                                 '----------------------------------------------------\n'+
-                                                 g_no_check_msg)
-
-
-
-            # A simple wildcard is the character "*" on its own.
-            # These are okay.
-            # A "compound" wildcard expression is something like
-            # 5*7               or
-            # 5*                or
-            #  *7               or
-            # @{bond:A}*@bond:B or
-            # @{bond:A}*        or
-            # *@bond:B
-            # LAMMPS allows this but in moltemplate this causes
-            # unintended side-effects.  Check for these now.
-            if filename in set(['Data Bond Coeffs',
-                                 'Data Angle Coeffs',
-                                 'Data Dihedral Coeffs',
-                                 'Data Improper Coeffs',
-                                 'Data Pair Coeffs']):
-                table = TableFromTemplate(command.tmpl_list,
-                                          [[' ','\t','\r'], '\n'],
-                                          [True, False])
-                for i in range(0, len(table)):
-                    assert(hasattr(table[i], '__len__'))
-                    if len(table[i]) > 0:
-                        if (isinstance(table[i][0], TextBlock) and
-                            table[i][0].text == '*'):
-                            if filename == 'Data Bond Coeffs':
-                                data_bond_coeffs_defined.add('*')
-                            elif filename == 'Data Angle Coeffs':
-                                data_angle_coeffs_defined.add('*')
-                            elif filename == 'Data Dihedral Coeffs':
-                                data_dihedral_coeffs_defined.add('*')
-                            elif filename == 'Data Improper Coeffs':
-                                data_improper_coeffs_defined.add('*')
-                            elif filename == 'Data Pair Coeffs':
-                                data_pair_coeffs_defined.add(('*','*'))
-                        else:
-                            compound_wildcard = False
-                            if (len(table[i]) > 1):
-                                if hasattr(table[i][0],'__len__'):
-                                    ltmpl = table[i][0]
-                                else:
-                                    ltmpl = [table[i][0]]
-                                for entry in ltmpl:
-                                    if (isinstance(entry, TextBlock) and
-                                        ('*' in entry.text)):
-                                        compound_wildcard = True
-                                    elif (isinstance(entry, VarRef) and
-                                          ('*' in entry.descr_str)):
-                                        compound_wildcard = True
-                            if compound_wildcard:
-                                raise InputError('--- Paranoid checking: ---\n'
-                                                 '    Possible error near '+
-                                                 ErrorLeader(entry.srcloc.infile,
-                                                             entry.srcloc.lineno)+'\n'
-                                                 'The wildcard symbol, \"*\", is not recommended within \"'+filename+'\".\n'
-                                                 'It is safer to specify the parameters for each type explicitly.\n'
-                                                 'You CAN use \"*\" wildcards, but you must disable syntax checking.  To get\n'
-                                                 'past this error message, run moltemplate.sh using the \"-nocheck\" option.\n')
-
-
-            if filename == 'Data Bond Coeffs':
-                # Commenting the next line out.  We did this already:
-                #table = TableFromTemplate(command.tmpl_list,
-                #                          [[' ','\t','\r'], '\n'],
-                #                          [True, False])
-                for i in range(0, len(table)):
-                    if len(table[i]) == 0:
-                        pass
-                    elif ((len(table[i]) > 1) and
-                          isinstance(table[i][0], TextBlock) and
-                          (table[i][0].text == '*')):
-                        pass # we dealt with this case earlier
-                    elif ((len(table[i]) > 1) and
-                          isinstance(table[i][0], TextBlock) and
-                          (len(table[i][0].text) > 0) and
-                          (table[i][0].text == '#')):
-                        pass #Ignore comment lines (postprocessing removes them)
-                    elif (not (isinstance(table[i][0], VarRef) and
-                               (table[i][0].prefix in ('@', '@{')) and 
-                               (table[i][0].nptr.cat_name == 'bond') and
-                               (table[i][0].nptr.cat_node == root_node))):
-                        raise InputError('----------------------------------------------------\n'+
-                                         '     Syntax error near '+
-                                         ErrorLeader(table[i][0].srcloc.infile,
-                                                     table[i][0].srcloc.lineno)+'\n'
-                                         '     Incorrect "Data Bond Coeffs" syntax.\n'
-                                         '  Each line of the \"Data Bond Coeffs\" section\n'
-                                         '  should have the following syntax:\n\n'+
-                                         '     @bond:type list-of-parameters...\n'+
-                                         '----------------------------------------------------\n'+
-                                         g_no_check_msg)
-                    else:
-                        data_bond_coeffs_defined.add(table[i][0].binding)
-
-
-            elif filename == 'Data Angle Coeffs':
-                # Commenting the next line out.  We did this already:
-                #table = TableFromTemplate(command.tmpl_list,
-                #                          [[' ','\t','\r'], '\n'],
-                #                          [True, False])
-                for i in range(0, len(table)):
-                    if len(table[i]) == 0:
-                        pass
-                    elif ((len(table[i]) > 1) and
-                        isinstance(table[i][0], TextBlock) and
-                        (table[i][0].text == '*')):
-                        pass # we dealt with this case earlier
-                    elif ((len(table[i]) > 1) and
-                          isinstance(table[i][0], TextBlock) and
-                          (len(table[i][0].text) > 0) and
-                          (table[i][0].text == '#')):
-                        pass #Ignore comment lines (postprocessing removes them)
-                    elif (not (isinstance(table[i][0], VarRef) and
-                               (table[i][0].prefix in ('@', '@{')) and 
-                               (table[i][0].nptr.cat_name == 'angle') and
-                               (table[i][0].nptr.cat_node == root_node))):
-                        raise InputError('----------------------------------------------------\n'+
-                                         '     Syntax error near '+
-                                         ErrorLeader(table[i][0].srcloc.infile,
-                                                     table[i][0].srcloc.lineno)+'\n'
-                                         '     Incorrect "Data Angle Coeffs" syntax.\n'
-                                         '  Each line of the \"Data Angle Coeffs\" section\n'
-                                         '  should have the following syntax:\n\n'+
-                                         '     @angle:type list-of-parameters...\n'+
-                                         '----------------------------------------------------\n'+
-                                         g_no_check_msg)
-                    else:
-                        data_angle_coeffs_defined.add(table[i][0].binding)
-
-
-            elif filename == 'Data Dihedral Coeffs':
-                # Commenting the next line out.  We did this already:
-                #table = TableFromTemplate(command.tmpl_list,
-                #                          [[' ','\t','\r'], '\n'],
-                #                          [True, False])
-                for i in range(0, len(table)):
-                    if len(table[i]) == 0:
-                        pass
-                    elif ((len(table[i]) > 1) and
-                        isinstance(table[i][0], TextBlock) and
-                        (table[i][0].text == '*')):
-                        pass # we dealt with this case earlier
-                    elif ((len(table[i]) > 1) and
-                          isinstance(table[i][0], TextBlock) and
-                          (len(table[i][0].text) > 0) and
-                          (table[i][0].text == '#')):
-                        pass #Ignore comment lines (postprocessing removes them)
-                    elif (not (isinstance(table[i][0], VarRef) and
-                               (table[i][0].prefix in ('@', '@{')) and 
-                               (table[i][0].nptr.cat_name == 'dihedral') and
-                               (table[i][0].nptr.cat_node == root_node))):
-                        raise InputError('----------------------------------------------------\n'+
-                                         '     Syntax error near '+
-                                         ErrorLeader(table[i][0].srcloc.infile,
-                                                     table[i][0].srcloc.lineno)+'\n'
-                                         '     Incorrect "Data Dihedral Coeffs" syntax.\n'
-                                         '  Each line of the \"Data Dihedral Coeffs\" section\n'
-                                         '  should have the following syntax:\n\n'+
-                                         '     @dihedral:type list-of-parameters...\n'+
-                                         '----------------------------------------------------\n'+
-                                         g_no_check_msg)
-                    else:
-                        data_dihedral_coeffs_defined.add(table[i][0].binding)
-
-
-            elif filename == 'Data Improper Coeffs':
-                # Commenting the next line out.  We did this already:
-                #table = TableFromTemplate(command.tmpl_list,
-                #                          [[' ','\t','\r'], '\n'],
-                #                          [True, False])
-                for i in range(0, len(table)):
-                    if len(table[i]) == 0:
-                        pass
-                    elif ((len(table[i]) > 1) and
-                        isinstance(table[i][0], TextBlock) and
-                        (table[i][0].text == '*')):
-                        pass # we dealt with this case earlier
-                    elif ((len(table[i]) > 1) and
-                          isinstance(table[i][0], TextBlock) and
-                          (len(table[i][0].text) > 0) and
-                          (table[i][0].text == '#')):
-                        pass #Ignore comment lines (postprocessing removes them)
-                    elif (not (isinstance(table[i][0], VarRef) and
-                               (table[i][0].prefix in ('@', '@{')) and 
-                               (table[i][0].nptr.cat_name == 'improper') and
-                               (table[i][0].nptr.cat_node == root_node))):
-                        raise InputError('----------------------------------------------------\n'+
-                                         '     Syntax error near '+
-                                         ErrorLeader(table[i][0].srcloc.infile,
-                                                     table[i][0].srcloc.lineno)+'\n'
-                                         '     Incorrect "Data Improper Coeffs" syntax.\n'
-                                         '  Each line of the \"Data Improper Coeffs\" section\n'
-                                         '  should have the following syntax:\n\n'+
-                                         '     @improper:type list-of-parameters...\n'+
-                                         '----------------------------------------------------\n'+
-                                         g_no_check_msg)
-                    else:
-                        data_improper_coeffs_defined.add(table[i][0].binding)
-
-
-            elif filename == 'Data Pair Coeffs':
-                # Commenting the next line out.  We did this already:
-                #table = TableFromTemplate(command.tmpl_list,
-                #                          [[' ','\t','\r'], '\n'],
-                #                          [True, False])
-                for i in range(0, len(table)):
-                    if len(table[i]) == 0:
-                        pass
-                    elif ((len(table[i]) > 0) and
-                        isinstance(table[i][0], TextBlock) and
-                        (table[i][0].text == '*')):
-                        pass # we dealt with this case earlier
-                    elif ((len(table[i]) > 0) and
-                          isinstance(table[i][0], TextBlock) and
-                          (len(table[i][0].text) > 0) and
-                          (table[i][0].text == '#')):
-                        pass #Ignore comment lines (postprocessing removes them)
-                    elif (not ((len(table[i]) > 0) and
-                               isinstance(table[i][0], VarRef) and
-                               (table[i][0].prefix in ('@', '@{')) and 
-                               (table[i][0].nptr.cat_name == 'atom') and
-                               (table[i][0].nptr.cat_node == root_node))):
-                        raise InputError('----------------------------------------------------\n'+
-                                         '     Syntax error near '+
-                                         ErrorLeader(table[i][0].srcloc.infile,
-                                                     table[i][0].srcloc.lineno)+'\n'
-                                         '     Incorrect "Data Pair Coeffs" syntax.\n'
-                                         '  Each line of the \"Data Pair Coeffs\" section\n'
-                                         '  should have the following syntax:\n\n'+
-                                         '     @atom:type list-of-parameters...\n'+
-                                         '----------------------------------------------------\n'+
-                                         g_no_check_msg)
-                    else:
-                        data_pair_coeffs_defined.add((table[i][0].binding,
-                                                      table[i][0].binding))
-
-
-            elif filename == 'Data Bonds By Type':
-                table = TableFromTemplate(command.tmpl_list,
-                                          [[' ','\t','\r'], '\n'],
-                                          [True, False])
-                for i in range(0, len(table)):
-                    if len(table[i]) == 0:
-                        pass
-                    elif ((len(table[i]) > 1) and
-                          isinstance(table[i][0], TextBlock) and
-                          (len(table[i][0].text) > 0) and
-                          (table[i][0].text == '#')):
-                        pass #Ignore comment lines (postprocessing removes them)
-                    elif (not ((len(table[i]) >= 3) and
-                               isinstance(table[i][0], VarRef) and
-                               (table[i][0].prefix in ('@', '@{')) and 
-                               (table[i][0].nptr.cat_name == 'bond') and
-                               (table[i][0].nptr.cat_node == root_node))):
-                        raise InputError('----------------------------------------------------\n'+
-                                         '     Syntax error near '+
-                                         ErrorLeader(table[i][0].srcloc.infile,
-                                                     table[i][0].srcloc.lineno)+'\n'
-                                         '     Incorrect \"Data Bonds By Type\" syntax.\n'
-                                         '  Each line of the \"Data Bonds By Type\" section should begin with an\n'
-                                         '  @bond:type variable followed by 2 atom types.\n'+
-                                         '----------------------------------------------------\n'+
-                                         g_no_check_msg)
-
-
-            elif filename == 'Data Angles By Type':
-                table = TableFromTemplate(command.tmpl_list,
-                                          [[' ','\t','\r'], '\n'],
-                                          [True, False])
-                for i in range(0, len(table)):
-                    if len(table[i]) == 0:
-                        pass
-                    elif ((len(table[i]) > 1) and
-                          isinstance(table[i][0], TextBlock) and
-                          (len(table[i][0].text) > 0) and
-                          (table[i][0].text == '#')):
-                        pass #Ignore comment lines (postprocessing removes them)
-                    elif (not ((len(table[i]) >= 4) and
-                               isinstance(table[i][0], VarRef) and
-                               (table[i][0].prefix in ('@', '@{')) and 
-                               (table[i][0].nptr.cat_name == 'angle') and
-                               (table[i][0].nptr.cat_node == root_node))):
-                        raise InputError('----------------------------------------------------\n'+
-                                         '     Syntax error near '+
-                                         ErrorLeader(table[i][0].srcloc.infile,
-                                                     table[i][0].srcloc.lineno)+'\n'
-                                         '     Incorrect \"Data Angles By Type\" syntax.\n'
-                                         '  Each line of the \"Data Angles By Type\" section should begin with an\n'
-                                         '  @angle:type variable followed by 3 atom types (and 2 optional bond types).\n'+
-                                         '----------------------------------------------------\n'+
-                                         g_no_check_msg)
-
-
-            elif filename == 'Data Dihedrals By Type':
-                table = TableFromTemplate(command.tmpl_list,
-                                          [[' ','\t','\r'], '\n'],
-                                          [True, False])
-                for i in range(0, len(table)):
-                    if len(table[i]) == 0:
-                        pass
-                    elif ((len(table[i]) > 1) and
-                          isinstance(table[i][0], TextBlock) and
-                          (len(table[i][0].text) > 0) and
-                          (table[i][0].text == '#')):
-                        pass #Ignore comment lines (postprocessing removes them)
-                    elif (not ((len(table[i]) >= 5) and
-                               isinstance(table[i][0], VarRef) and
-                               (table[i][0].prefix in ('@', '@{')) and 
-                               (table[i][0].nptr.cat_name == 'dihedral') and
-                               (table[i][0].nptr.cat_node == root_node))):
-                        raise InputError('----------------------------------------------------\n'+
-                                         '     Syntax error near '+
-                                         ErrorLeader(table[i][0].srcloc.infile,
-                                                     table[i][0].srcloc.lineno)+'\n'
-                                         '     Incorrect \"Data Dihedrals By Type\" syntax.\n'
-                                         '  Each line of the \"Data Dihedrals By Type\" section should begin with a\n\n'
-                                         '  @dihedral:type variable followed by 4 atom types (and 3 optional bond types).\n'+
-                                         '----------------------------------------------------\n'+
-                                         g_no_check_msg)
-
-
-            elif filename == 'Data Impropers By Type':
-                table = TableFromTemplate(command.tmpl_list,
-                                          [[' ','\t','\r'], '\n'],
-                                          [True, False])
-                for i in range(0, len(table)):
-                    if len(table[i]) == 0:
-                        pass
-                    elif ((len(table[i]) > 1) and
-                          isinstance(table[i][0], TextBlock) and
-                          (len(table[i][0].text) > 0) and
-                          (table[i][0].text == '#')):
-                        pass #Ignore comment lines (postprocessing removes them)
-                    elif (not ((len(table[i]) >= 5) and
-                               isinstance(table[i][0], VarRef) and
-                               (table[i][0].prefix in ('@', '@{')) and 
-                               (table[i][0].nptr.cat_name == 'improper') and
-                               (table[i][0].nptr.cat_node == root_node))):
-                        raise InputError('----------------------------------------------------\n'+
-                                         '     Syntax error near '+
-                                         ErrorLeader(table[i][0].srcloc.infile,
-                                                     table[i][0].srcloc.lineno)+'\n'
-                                         '     Incorrect \"Data Impropers By Type\" syntax.\n'
-                                         '  Each line of the \"Data Impropers By Type\" section should begin with an\n\n'
-                                         '  @improper:type variable followed by 4 atom types (and 3 optional bond types).\n'+
-                                         '----------------------------------------------------\n'+
-                                         g_no_check_msg)
-
-
-    # Recursively invoke AssignVarPtrs() on all (non-leaf) child nodes:
-    for child in context_node.children:
-        CheckSyntaxStatic(child,
-                          root_node, 
-                          atom_column_names,
-                          data_pair_coeffs_defined,
-                          data_bond_coeffs_defined,
-                          data_angle_coeffs_defined,
-                          data_dihedral_coeffs_defined,
-                          data_improper_coeffs_defined,
-                          in_pair_coeffs_defined,
-                          in_bond_coeffs_defined,
-                          in_angle_coeffs_defined,
-                          in_dihedral_coeffs_defined,
-                          in_improper_coeffs_defined,
-                          search_instance_commands)
-
-
-
-
-
-def CheckInFileSyntax(tmpl_list,
-                      root_node,
-                      pair_coeffs_defined,
-                      bond_coeffs_defined,
-                      angle_coeffs_defined,
-                      dihedral_coeffs_defined,
-                      improper_coeffs_defined):
-
-    table = TableFromTemplate(tmpl_list,
-                              [[' ','\t','\r'], '\n'], 
-                              [True, False])
-
-    for i in range(0, len(table)):
-        assert(hasattr(table[i], '__len__'))
-
-        if len(table[i]) > 0:
-            if ((isinstance(table[i][0], TextBlock)) and 
-                (table[i][0].text in set(['bond_coeff',
-                                          'angle_coeff',
-                                          'dihedral_coeff',
-                                          'improper_coeff']))):
-                if len(table[i]) > 1: # if not deal with error later
-                    if (isinstance(table[i][1], TextBlock) and
-                        table[i][1].text == '*'):
-                        if table[i][0].text == 'bond_coeff':
-                            bond_coeffs_defined.add('*')
-                        elif table[i][0].text == 'angle_coeff':
-                            angle_coeffs_defined.add('*')
-                        elif table[i][0].text == 'dihedral_coeff':
-                            dihedral_coeffs_defined.add('*')
-                        elif table[i][0].text == 'improper_coeff':
-                            improper_coeffs_defined.add('*')
-                    else:
-                        compound_wildcard = False
-                        if (len(table[i]) > 1):
-                            if hasattr(table[i][1], '__len__'):
-                                ltmpl = table[i][1]
-                            else:
-                                ltmpl = [table[i][1]]
-                            for entry in ltmpl:
-                                if (isinstance(entry, TextBlock) and
-                                    ('*' in entry.text)):
-                                    compound_wildcard = True
-                                elif (isinstance(entry, VarRef) and
-                                      ('*' in entry.descr_str)):
-                                    compound_wildcard = True
-                        if compound_wildcard:
-                            raise InputError('---- Paranoid checking: ---\n'
-                                             '     Possible error near '+
-                                             ErrorLeader(entry.srcloc.infile,
-                                                         entry.srcloc.lineno)+'\n'
-                                             'The wildcard symbol, \"*\", is not recommended within a \"'+table[i][0].text+'\".\n'
-                                             'command. It is safer to specify the parameters for each bond type explicitly.\n'
-                                             'You CAN use \"*\" wildcards, but you must disable syntax checking.  To get\n'
-                                             'past this error message, run moltemplate.sh using the \"-nocheck\" option.\n')
-
-
-
-            if ((isinstance(table[i][0], TextBlock)) and 
-                ((table[i][0].text.lower() == 'bondcoeff') or
-                 (table[i][0].text.lower() == 'bond_coeff'))):
-                if table[i][0].text != 'bond_coeff':
-                    raise InputError('----------------------------------------------------\n'+
-                                     '     Spelling error near '+
-                                     ErrorLeader(table[i][0].srcloc.infile,
-                                                 table[i][0].srcloc.lineno)+'\n'
-                                     '     Use \"bond_coeff\", not \"'+table[i][0].text+'\"\n'+
-                                     '----------------------------------------------------\n'+
-                                     g_no_check_msg)
-
-                if ((len(table[i]) > 1) and
-                    isinstance(table[i][1], TextBlock) and
-                    (table[i][1].text == '*')):
-                    pass # we dealt with this case earlier
-                elif (not ((len(table[i]) > 1) and
-                         (isinstance(table[i][1], VarRef)) and 
-                         (table[i][1].prefix in ('@', '@{')) and 
-                         (table[i][1].nptr.cat_name == 'bond') and
-                         (table[i][1].nptr.cat_node == root_node))):
-                    raise InputError('----------------------------------------------------\n'+
-                                     '     Syntax error near '+
-                                     ErrorLeader(table[i][0].srcloc.infile,
-                                                 table[i][0].srcloc.lineno)+'\n'
-                                     '     Invalid \"bond_coeff\" command.\n\n'+
-                                     '  Each \"bond_coeff\" command should have the following syntax:\n\n'+
-                                     '    bond_coeff @bond:type [optional style] list-of-parameters...\n'+
-                                     '----------------------------------------------------\n\n'+
-                                     g_no_check_msg)
-                else:
-                    bond_coeffs_defined.add(table[i][1].binding)
-
-
-            if ((isinstance(table[i][0], TextBlock)) and 
-                ((table[i][0].text.lower() == 'anglecoeff') or
-                 (table[i][0].text.lower() == 'angle_coeff'))):
-                if table[i][0].text != 'angle_coeff':
-                    raise InputError('----------------------------------------------------\n'+
-                                     '     Spelling error near '+
-                                     ErrorLeader(table[i][0].srcloc.infile,
-                                                 table[i][0].srcloc.lineno)+'\n'
-                                     '     Use \"angle_coeff\", not \"'+table[i][0].text+'\"\n'+
-                                     '----------------------------------------------------\n'+
-                                     g_no_check_msg)
-
-                if ((len(table[i]) > 1) and
-                    isinstance(table[i][1], TextBlock) and
-                    (table[i][1].text == '*')):
-                    pass # we dealt with this case earlier
-                elif (not ((len(table[i]) > 1) and
-                         (isinstance(table[i][1], VarRef)) and 
-                         (table[i][1].prefix in ('@', '@{')) and 
-                         (table[i][1].nptr.cat_name == 'angle') and
-                         (table[i][1].nptr.cat_node == root_node))):
-                    raise InputError('----------------------------------------------------\n'+
-                                     '     Syntax error near '+
-                                     ErrorLeader(table[i][0].srcloc.infile,
-                                                 table[i][0].srcloc.lineno)+'\n'
-                                     '     Invalid \"angle_coeff\" command.\n\n'+
-                                     '  Each \"angle_coeff\" command should have the following syntax:\n\n'+
-                                     '    angle_coeff @angle:type [optional style] list-of-parameters...\n'+
-                                     '----------------------------------------------------\n\n'+
-                                     g_no_check_msg)
-                else:
-                    angle_coeffs_defined.add(table[i][1].binding)
-
-
-            if ((isinstance(table[i][0], TextBlock)) and 
-                ((table[i][0].text.lower() == 'dihedralcoeff') or
-                 (table[i][0].text.lower() == 'dihedral_coeff'))):
-                if table[i][0].text != 'dihedral_coeff':
-                    raise InputError('----------------------------------------------------\n'+
-                                     '     Spelling error near '+
-                                     ErrorLeader(table[i][0].srcloc.infile,
-                                                 table[i][0].srcloc.lineno)+'\n'
-                                     '     Use \"dihedral_coeff\", not \"'+table[i][0].text+'\"\n'+
-                                     '----------------------------------------------------\n'+
-                                     g_no_check_msg)
-
-                if ((len(table[i]) > 1) and
-                    isinstance(table[i][1], TextBlock) and
-                    (table[i][1].text == '*')):
-                    pass # we dealt with this case earlier
-                elif (not ((len(table[i]) > 1) and
-                         (isinstance(table[i][1], VarRef)) and 
-                         (table[i][1].prefix in ('@', '@{')) and 
-                         (table[i][1].nptr.cat_name == 'dihedral') and
-                         (table[i][1].nptr.cat_node == root_node))):
-                    raise InputError('----------------------------------------------------\n'+
-                                     '     Syntax error near '+
-                                     ErrorLeader(table[i][0].srcloc.infile,
-                                                 table[i][0].srcloc.lineno)+'\n'
-                                     '     Invalid \"dihedral_coeff\" command.\n\n'+
-                                     '  Each \"dihedral_coeff\" command should have the following syntax:\n\n'+
-                                     '    dihedral_coeff @dihedral:type [optional style] list-of-parameters...\n'+
-                                     '----------------------------------------------------\n\n'+
-                                     g_no_check_msg)
-                else:
-                    dihedral_coeffs_defined.add(table[i][1].binding)
-
-
-            if ((isinstance(table[i][0], TextBlock)) and 
-                ((table[i][0].text.lower() == 'impropercoeff') or
-                 (table[i][0].text.lower() == 'improper_coeff'))):
-                if table[i][0].text != 'improper_coeff':
-                    raise InputError('----------------------------------------------------\n'+
-                                     '     Spelling error near '+
-                                     ErrorLeader(table[i][0].srcloc.infile,
-                                                 table[i][0].srcloc.lineno)+'\n'
-                                     '     Use \"improper_coeff\", not \"'+table[i][0].text+'\"\n'+
-                                     '----------------------------------------------------\n'+
-                                     g_no_check_msg)
-
-                if ((len(table[i]) > 1) and
-                    isinstance(table[i][1], TextBlock) and
-                    (table[i][1].text == '*')):
-                    pass # we dealt with this case earlier
-                elif (not ((len(table[i]) > 1) and
-                         (isinstance(table[i][1], VarRef)) and 
-                         (table[i][1].prefix in ('@', '@{')) and 
-                         (table[i][1].nptr.cat_name == 'improper') and
-                         (table[i][1].nptr.cat_node == root_node))):
-                    raise InputError('----------------------------------------------------\n'+
-                                     '     Syntax error near '+
-                                     ErrorLeader(table[i][0].srcloc.infile,
-                                                 table[i][0].srcloc.lineno)+'\n'
-                                     '     Invalid \"improper_coeff\" command.\n\n'+
-                                     '  Each \"improper_coeff\" command should have the following syntax:\n\n'+
-                                     '    improper_coeff @improper:type [optional style] list-of-parameters...\n'+
-                                     '----------------------------------------------------\n\n'+
-                                     g_no_check_msg)
-                else:
-                    improper_coeffs_defined.add(table[i][1].binding)
-
-
-            elif ((isinstance(table[i][0], TextBlock)) and 
-                  ((table[i][0].text.lower() == 'paircoeff') or
-                   (table[i][0].text.lower() == 'pair_coeff'))):
-                if table[i][0].text != 'pair_coeff':
-                    raise InputError('----------------------------------------------------\n'+
-                                     '     Spelling error near '+
-                                     ErrorLeader(table[i][0].srcloc.infile,
-                                                 table[i][0].srcloc.lineno)+'\n'
-                                     '     Use \"pair_coeff\", not \"'+table[i][0].text+'\"\n'+
-                                     '----------------------------------------------------\n'+
-                                     g_no_check_msg)
-
-                if len(table[i]) > 2: # if not, deal with error later
-                    if ((isinstance(table[i][1], TextBlock) and
-                         (table[i][1].text == '*')) and
-                        (isinstance(table[i][1], TextBlock) and
-                         (table[i][1].text == '*'))):
-                        pair_coeffs_defined.add(('*','*'))
-                    else:
-                        compound_wildcard = False
-                        assert(len(table[i]) > 1)
-
-                        if hasattr(table[i][1], '__len__'):
-                            ltmpl = table[i][1]
-                        else:
-                            ltmpl = [table[i][1]]
-                        for entry in ltmpl:
-                            if (isinstance(entry, TextBlock) and
-                                ('*' in entry.text)):
-                                compound_wildcard = True
-                            elif (isinstance(entry, VarRef) and
-                                  ('*' in entry.descr_str)):
-                                compound_wildcard = True
-
-                        if hasattr(table[i][2], '__len__'):
-                            ltmpl = table[i][2]
-                        else:
-                            ltmpl = [table[i][2]]
-                        for entry in ltmpl:
-                            if (isinstance(entry, TextBlock) and
-                                ('*' in entry.text)):
-                                compound_wildcard = True
-                            elif (isinstance(entry, VarRef) and
-                                  ('*' in entry.descr_str)):
-                                compound_wildcard = True
-
-                        if compound_wildcard:
-                            raise InputError('---- Paranoid checking: ---\n'
-                                             '     Possible error near '+
-                                             ErrorLeader(entry.srcloc.infile,
-                                                         entry.srcloc.lineno)+'\n'
-                                             'The wildcard symbol, \"*\", is not recommended within a \"pair_coeff\" command.\n'
-                                             'It is safer to specify the parameters for each bond type explicitly.\n'
-                                             'You CAN use \"*\" wildcards, but you must disable syntax checking.  To get\n'
-                                             'past this error message, run moltemplate.sh using the \"-nocheck\" option.\n')
-
-
-                if ((len(table[i]) > 2) and
-                    (isinstance(table[i][1], TextBlock) and
-                     (table[i][1].text == '*')) and
-                    (isinstance(table[i][2], TextBlock) and
-                     (table[i][2].text == '*'))):
-                    pass # we dealt with this case earlier
-
-                elif (not ((len(table[i]) > 2) and
-                           (isinstance(table[i][1], VarRef)) and 
-                           (table[i][1].prefix in ('@', '@{')) and 
-                           (table[i][1].nptr.cat_name == 'atom') and
-                           (table[i][1].nptr.cat_node == root_node) and
-                           (isinstance(table[i][2], VarRef)) and 
-                           (table[i][2].prefix in ('@', '@{')) and 
-                           (table[i][2].nptr.cat_name == 'atom') and
-                           (table[i][2].nptr.cat_node == root_node))):
-                    raise InputError('----------------------------------------------------\n'+
-                                     '     Syntax error near '+
-                                     ErrorLeader(table[i][0].srcloc.infile,
-                                                 table[i][0].srcloc.lineno)+'\n'
-                                     '     Invalid \"pair_coeff\" command.\n\n'+
-                                     '  Each \"pair_coeff\" command should have the following syntax:\n\n'+
-                                     '    pair_coeff @atom:typeI @atom:typeJ [optional style] list-of-parameters...\n'+
-                                     '----------------------------------------------------\n\n'+
-                                     g_no_check_msg)
-                else:
-                    pair_coeffs_defined.add((table[i][1].binding, table[i][2].binding))
-
-
-
-
-def LttreeCheckParseArgs(argv, settings):
-                 
-    LttreeParseArgs(argv, settings)
-
-    if __name__ == "__main__":
-        # Instantiate the lexer we will be using.
-        #  (The lexer's __init__() function requires an openned file.
-        #   Assuming __name__ == "__main__", then the name of that file should
-        #   be the last remaining (unprocessed) argument in the argument list.)
-        if len(argv) == 1:
-            raise InputError('Error: This program requires at least one argument\n'
-                             '       the name of a file containing ttree template commands\n')
-        elif len(argv) == 2:
-            settings.infile = argv[1]
-            try:
-                settings.lex = TemplateLexer(open(settings.infile, 'r'), 
-                                             settings.infile) # Parse text from file
-            except IOError: 
-                sys.stderr.write('Error: unable to open file\n'
-                                 '       \"'+settings.infile+'\"\n'
-                                 '       for reading.\n')
-                sys.exit(1)
-            del(argv[1:2])
-
-        else:
-            # if there are more than 2 remaining arguments,
-            problem_args = ['\"'+arg+'\"' for arg in argv[1:]]
-            raise InputError('Syntax Error('+g_program_name+'):\n\n'
-                             '       Unrecognized argument.\n'
-                             '         (That or there is some other problem with the argument list.)\n'
-                             '       The problem begins with these arguments:\n'
-                             '         '+(' '.join(problem_args))+'\n\n'
-                             '       (The actual problem may be earlier in the argument list.\n'
-                             '       If these arguments are source files, then keep in mind\n'
-                             '       that this program can not parse multiple source files.)\n'
-                             '       Check the syntax of the entire argument list.\n')
-
-
-
-
-
-#######  control flow begins here: #######
-
-
-if __name__ == "__main__":
-
-    g_program_name = __file__.split('/')[-1]  # = 'lttree_check.py'
-    g_version_str  = '0.73'
-    g_date_str     = '2013-8-06'
-    sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+'\n')
-
-    try:
-        # Parse the argument list and instantiate the lexer we will be using:
-
-        #settings = BasicUISettings()
-        #BasicUIParseArgs(sys.argv, settings)
-        settings = LttreeSettings()
-        LttreeCheckParseArgs(sys.argv, settings)
-
-        # Invoke syntax checker pass:
-        # This first check only checks for very simple mistakes
-        # (mispelled versions of standard files or variable names).
-        CheckSyntaxCheap(settings.lex)
-        settings.lex.instream.close()
-        # Now read the file again.
-        # This time parse it using StaticObj.ReadTemplate().
-        # (This will allow us to check for deeper problems.)
-        del settings.lex
-        settings.lex = TemplateLexer(open(settings.infile, 'r'), 
-                                     settings.infile)
-        static_tree_root = StaticObj('', None) # The root of the static tree
-                                               # has name '' (equivalent to '/')
-        sys.stderr.write(g_program_name+':    parsing the class definitions...')
-        static_tree_root.Parse(settings.lex)
-
-        sys.stderr.write(' done\n'+g_program_name+':    looking up classes...')
-        static_tree_root.LookupStaticRefs()
-        sys.stderr.write(' done\n'+g_program_name+':    looking up @variables...')
-        AssignVarPtrs(static_tree_root,
-                      search_instance_commands=False)
-        AssignVarPtrs(static_tree_root,
-                      search_instance_commands=True)
-        sys.stderr.write(' done\n')
-        #sys.stderr.write(' done\n\nclass_def_tree = ' + str(static_tree_root) + '\n\n')
-
-        data_pair_coeffs_defined = set([])
-        data_bond_coeffs_defined = set([])
-        data_angle_coeffs_defined = set([])
-        data_dihedral_coeffs_defined = set([])
-        data_improper_coeffs_defined = set([])
-        in_pair_coeffs_defined = set([])
-        in_bond_coeffs_defined = set([])
-        in_angle_coeffs_defined = set([])
-        in_dihedral_coeffs_defined = set([])
-        in_improper_coeffs_defined = set([])
-
-        # Now check the static syntax
-        #  Here we check the contents of the the "write_once()" commands:
-        CheckSyntaxStatic(static_tree_root, 
-                          static_tree_root,
-                          settings.column_names,
-                          data_pair_coeffs_defined,
-                          data_bond_coeffs_defined,
-                          data_angle_coeffs_defined,
-                          data_dihedral_coeffs_defined,
-                          data_improper_coeffs_defined,
-                          in_pair_coeffs_defined,
-                          in_bond_coeffs_defined,
-                          in_angle_coeffs_defined,
-                          in_dihedral_coeffs_defined,
-                          in_improper_coeffs_defined,
-                          search_instance_commands=False)
-        #  Here we check the contents of the the "write()" commands:
-        CheckSyntaxStatic(static_tree_root, 
-                          static_tree_root,
-                          settings.column_names,
-                          data_pair_coeffs_defined,
-                          data_bond_coeffs_defined,
-                          data_angle_coeffs_defined,
-                          data_dihedral_coeffs_defined,
-                          data_improper_coeffs_defined,
-                          in_pair_coeffs_defined,
-                          in_bond_coeffs_defined,
-                          in_angle_coeffs_defined,
-                          in_dihedral_coeffs_defined,
-                          in_improper_coeffs_defined,
-                          search_instance_commands=True)
-
-
-        if 'bond' in static_tree_root.categories:
-
-            if ((len(data_bond_coeffs_defined) > 0) and 
-                (len(in_bond_coeffs_defined) > 0)):
-                raise InputError('---------------------------------------------------------------------\n'+
-                                 '     Syntax error: You can EITHER use \"bond_coeff\" commands\n'+
-                                 '                    OR you can have a \"Data Bond Coeffs\" section.\n'+
-                                 '     LAMMPS will not allow both (...as of late 2012)\n'+
-                                 '---------------------------------------------------------------------\n'+
-                                 g_no_check_msg)
-                                 #'     If this is no longer true, to override this error message you must\n'+
-                                 #'     disable error checking by running moltemplate with the -nocheck option.\n')
-            if len(data_bond_coeffs_defined) > 0:
-                bond_coeffs_defined = data_bond_coeffs_defined
-            else:
-                bond_coeffs_defined = in_bond_coeffs_defined
-
-            bond_bindings = static_tree_root.categories['bond'].bindings
-            for nd,bond_binding in bond_bindings.items():
-                if not nd.IsDeleted():
-                    if ((not (bond_binding in bond_coeffs_defined)) and
-                        (not HasWildCard(bond_binding.full_name)) and
-                        (not ('*' in bond_coeffs_defined))):
-                        raise InputError('---------------------------------------------------------------------\n'+
-                                         '     Syntax error: Missing bond coeff.\n\n'+
-                                         '  No coeffs for the \"'+bond_binding.full_name+'\" bond type have been\n'+
-                                         'defined, but a reference to that bond type was discovered\n'+
-                                         'near '+ErrorLeader(bond_binding.refs[0].srcloc.infile,
-                                                             bond_binding.refs[0].srcloc.lineno)+'.   Check this file and also check\n'
-                                         'your \"bond_coeff\" commands or your \"Data Bond Coeffs" section.\n'
-                                         '---------------------------------------------------------------------\n'+
-                                         g_no_check_msg)
-
-
-
-        if 'angle' in static_tree_root.categories:
-
-            if ((len(data_angle_coeffs_defined) > 0) and 
-                (len(in_angle_coeffs_defined) > 0)):
-                raise InputError('---------------------------------------------------------------------\n'+
-                                 '     Syntax error: You can EITHER use \"angle_coeff\" commands\n'+
-                                 '                    OR you can have a \"Data Angle Coeffs\" section.\n'+
-                                 '     LAMMPS will not allow both (...as of late 2012)\n'+
-                                 '---------------------------------------------------------------------\n'+
-                                 g_no_check_msg)
-                                 #'     If this is no longer true, to override this error message you must\n'+
-                                 #'     disable error checking by running moltemplate with the -nocheck option.\n')
-            if len(data_angle_coeffs_defined) > 0:
-                angle_coeffs_defined = data_angle_coeffs_defined
-            else:
-                angle_coeffs_defined = in_angle_coeffs_defined
-
-            angle_bindings = static_tree_root.categories['angle'].bindings
-            for nd,angle_binding in angle_bindings.items():
-                if not nd.IsDeleted():
-                    if ((not (angle_binding in angle_coeffs_defined)) and
-                        #(not HasWildCard(angle_binding.full_name)) and
-                        (not ('*' in angle_coeffs_defined))):
-                        raise InputError('---------------------------------------------------------------------\n'+
-                                         '     Syntax error: Missing angle coeff.\n\n'+
-                                         '  No coeffs for the \"'+angle_binding.full_name+'\" angle type have been\n'+
-                                         'defined, but a reference to that angle type was discovered\n'+
-                                         'near '+ErrorLeader(angle_binding.refs[0].srcloc.infile,
-                                                             angle_binding.refs[0].srcloc.lineno)+'.   Check this file and\n'
-                                         'also check your \"angle_coeff\" commands or your \"Data Angle Coeffs" section.\n'+
-                                         '---------------------------------------------------------------------\n'+
-                                         g_no_check_msg)
-
-
-
-        if 'dihedral' in static_tree_root.categories:
-
-            if ((len(data_dihedral_coeffs_defined) > 0) and 
-                (len(in_dihedral_coeffs_defined) > 0)):
-                raise InputError('---------------------------------------------------------------------\n'+
-                                 '     Syntax error: You can EITHER use \"dihedral_coeff\" commands\n'+
-                                 '                    OR you can have a \"Data Dihedral Coeffs\" section.\n'+
-                                 '     LAMMPS will not allow both (...as of late 2012)\n'+
-                                 '---------------------------------------------------------------------\n'+
-                                 g_no_check_msg)
-                                 #'     If this is no longer true, to override this error message you must\n'+
-                                 #'     disable error checking by running moltemplate with the -nocheck option.\n')
-            if len(data_dihedral_coeffs_defined) > 0:
-                dihedral_coeffs_defined = data_dihedral_coeffs_defined
-            else:
-                dihedral_coeffs_defined = in_dihedral_coeffs_defined
-
-            dihedral_bindings = static_tree_root.categories['dihedral'].bindings
-            for nd,dihedral_binding in dihedral_bindings.items():
-                if not nd.IsDeleted():
-                    if ((not (dihedral_binding in dihedral_coeffs_defined)) and
-                        #(not HasWildCard(dihedral_binding.full_name)) and
-                        (not ('*' in dihedral_coeffs_defined))):
-                        raise InputError('---------------------------------------------------------------------\n'+
-                                         '     Syntax error: Missing dihedral coeff.\n\n'+
-                                         '  No coeffs for the \"'+dihedral_binding.full_name+'\" dihedral type have been\n'+
-                                         'defined, but a reference to that dihedral type was discovered\n'+
-                                         'near '+ErrorLeader(dihedral_binding.refs[0].srcloc.infile,
-                                                             dihedral_binding.refs[0].srcloc.lineno)+'.   Check this file and\n'
-                                         'also check your \"dihedral_coeff\" commands or your \"Data Dihedral Coeffs" section.\n'+
-                                         '---------------------------------------------------------------------\n'+
-                                         g_no_check_msg)
-
-
-        if 'improper' in static_tree_root.categories:
-
-            if ((len(data_improper_coeffs_defined) > 0) and 
-                (len(in_improper_coeffs_defined) > 0)):
-                raise InputError('---------------------------------------------------------------------\n'+
-                                 '     Syntax error: You can EITHER use \"improper_coeff\" commands\n'+
-                                 '                    OR you can have a \"Data Improper Coeffs\" section.\n'+
-                                 '     LAMMPS will not allow both (...as of late 2012)\n'+
-                                 '---------------------------------------------------------------------\n'+
-                                 g_no_check_msg)
-                                 #'     If this is no longer true, to override this error message you must\n'+
-                                 #'     disable error checking by running moltemplate with the -nocheck option.\n')
-            if len(data_improper_coeffs_defined) > 0:
-                improper_coeffs_defined = data_improper_coeffs_defined
-            else:
-                improper_coeffs_defined = in_improper_coeffs_defined
-
-            improper_bindings = static_tree_root.categories['improper'].bindings
-            for nd,improper_binding in improper_bindings.items():
-                if not nd.IsDeleted():
-                    if ((not (improper_binding in improper_coeffs_defined)) and
-                        #(not HasWildCard(improper_binding.full_name)) and
-                        (not ('*' in improper_coeffs_defined))):
-                        raise InputError('---------------------------------------------------------------------\n'+
-                                         '     Syntax error: Missing improper coeff.\n\n'+
-                                         '  No coeffs for the \"'+improper_binding.full_name+'\" improper type have been\n'+
-                                         'defined, but a reference to that improper type was discovered\n'+
-                                         'near '+ErrorLeader(improper_binding.refs[0].srcloc.infile,
-                                                             improper_binding.refs[0].srcloc.lineno)+'.   Check this file and\n'
-                                         'also check your \"improper_coeff\" commands or your \"Data Improper Coeffs" section.\n'+
-                                         '---------------------------------------------------------------------\n'+
-                                         g_no_check_msg)
-
-
-        if 'atom' in static_tree_root.categories:
-
-            if ((len(data_pair_coeffs_defined) > 0) and 
-                (len(in_pair_coeffs_defined) > 0)):
-                raise InputError('---------------------------------------------------------------------\n'+
-                                 '     Syntax error: You can EITHER use \"pair_coeff\" commands\n'+
-                                 '                    OR you can have a \"Data Pair Coeffs\" section.\n'+
-                                 '     LAMMPS will not allow both (...as of late 2012)\n'+
-                                 '---------------------------------------------------------------------\n'+
-                                 g_no_check_msg)
-                                 #'     If this is no longer true, to override this error message you must\n'+
-                                 #'     disable error checking by running moltemplate with the -nocheck option.\n')
-
-            if len(data_pair_coeffs_defined) > 0:
-                pair_coeffs_defined = data_pair_coeffs_defined
-            else:
-                pair_coeffs_defined = in_pair_coeffs_defined
-
-            atom_bindings = static_tree_root.categories['atom'].bindings
-            for nd,atom_binding in atom_bindings.items():
-                if not nd.IsDeleted():
-                    if ((not ((atom_binding,atom_binding) 
-                              in 
-                              pair_coeffs_defined)) and
-                        (not HasWildCard(atom_binding.full_name)) and
-                        (not (('*','*') in pair_coeffs_defined))):
-                        raise InputError('---------------------------------------------------------------------\n'+
-                                         '     Syntax error: Missing pair coeff.\n\n'+
-                                         '  No pair coeffs for the \"'+atom_binding.full_name+'\" atom type have been\n'+
-                                         'defined, but a reference to that atom type was discovered\n'+
-                                         'near '+ErrorLeader(atom_binding.refs[0].srcloc.infile,
-                                                             atom_binding.refs[0].srcloc.lineno)+'.   Check this file and\n'
-                                         'also check your \"pair_coeff\" commands or your \"Data Pair Coeffs" section.\n\n'+
-                                         g_no_check_msg)
-        #else:
-        #    raise InputError('Error: No atom types (@atom) have been defined.\n')
-
-        sys.stderr.write(g_program_name+': -- No errors detected. --\n')
-        exit(0)
-
-    except (ValueError, InputError) as err:
-        sys.stderr.write('\n'+str(err)+'\n')
-        sys.exit(1)
-
diff --git a/tools/moltemplate/src/lttree_postprocess.py b/tools/moltemplate/src/lttree_postprocess.py
deleted file mode 100755
index 793752aacd..0000000000
--- a/tools/moltemplate/src/lttree_postprocess.py
+++ /dev/null
@@ -1,335 +0,0 @@
-#!/usr/bin/env python
-
-"""
-    lttree_postprocess.py
-    This is a stand-alone python script which checks the files created by
-    lttree.py to insure that the standard instance-variables ($variables)
-    have all been defined.  This script performs a task which is very similar
-    to the task performed by lttree_check.py.  This script attempts to detect
-    mistakes in the names of $atom, $bond, $angle, $dihedral, $improper, & $mol
-    variables.
-
-"""
-
-import sys
-from lttree_styles import *
-from ttree_lex import ExtractCatName
-
-g_program_name = __file__.split('/')[-1]  # = 'lttree_postprocess.py'
-g_version_str  = '0.4'
-g_date_str     = '2012-12-12'
-atom_style = 'full'
-ttree_assignments_fname = 'ttree_assignments.txt'
-defined_mols = set([])
-defined_atoms = set([])
-defined_bonds = set([])
-defined_angles = set([])
-defined_dihedrals = set([])
-defined_impropers = set([])
-
-g_no_check_msg = \
-  '(To override this error, run moltemplate using the \"-nocheck\" argument.)\n'
-
-if len(sys.argv) > 1:
-    for i in range(0,len(sys.argv)):
-        if ((sys.argv[i].lower() == '-atomstyle') or 
-            (sys.argv[i].lower() == '-atom-style') or 
-            (sys.argv[i].lower() == '-atom_style')):
-            if i+1 >= len(sys.argv):
-                raise InputError('Error('+g_program_name+'): The '+sys.argv[i]+' flag should be followed by a LAMMPS\n'
-                                 '       atom_style name (or single quoted string containing a space-separated\n'
-                                 '       list of column names such as: atom-ID atom-type q x y z molecule-ID.)\n')
-
-            atom_style = sys.argv[i+1]
-        elif ((sys.argv[i].lower() == '-ttreeassignments') or
-              (sys.argv[i].lower() == '-ttree-assignments') or
-              (sys.argv[i].lower() == '-ttree_assignments')):
-            if i+1 >= len(sys.argv):
-                raise InputError('Error('+g_program_name+'): The '+sys.argv[i]+' flag should be followed by \n'
-                                 '       a file containing the variable bindings created by ttree/moltemplate.\n')
-            ttree_assignments_fname = sys.argv[i+1]
-        else:
-            pass # ignore other arguments (they are intended for lttree.py)
-
-
-atom_column_names = AtomStyle2ColNames(atom_style)
-i_atomid = 0
-i_molid = -1
-for i in range(0,len(atom_column_names)):
-    if atom_column_names[i].lower() == 'atom-id':
-        i_atomid = i
-    elif atom_column_names[i].lower() == 'molecule-id':
-        i_molid = i
-i_max_column = max(i_atomid, i_molid)
-
-
-# The following variables are defined in "lttree_styles.py"
-#data_atoms="Data Atoms"
-#data_masses="Data Masses"
-#data_velocities="Data Velocities"
-#data_bonds="Data Bonds"
-#data_angles="Data Angles"
-#data_dihedrals="Data Dihedrals"
-#data_impropers="Data Impropers"
-
-
-sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+'\n')
-
-try:
-    # ------------ defined_atoms ------------
-    try:
-        f = open(data_atoms+'.template', 'r')
-    except:
-        raise InputError('Error('+g_program_name+'): Unable to open file\n'+
-                         '\"'+data_atoms+'.template\"\n'
-                         '       for reading.  (Do your files lack a \"'+data_atoms+'\" section?)\n'
-                         +g_no_check_msg+'\n')
-
-    for line_orig in f:
-        ic = line_orig.find('#')
-        if ic != -1:
-            line = line_orig[:ic]
-        else:
-            line = line_orig.rstrip('\n')
-
-        tokens = line.strip().split()
-        if len(tokens) == 0:
-            pass
-        elif len(tokens) <= i_max_column:
-            raise InputError('Error('+g_program_name+'): The following line from\n'
-                             '     "\"'+data_atoms+'.template\" has bad format:\n\n'
-                             +line_orig+'\n'
-                             '     This my probably an internal error. (Feel free to contact the developer.)\n'
-                             +g_no_check_msg+'\n')
-        else:
-            defined_atoms.add(tokens[i_atomid])
-            if i_molid != -1:
-                defined_mols.add(tokens[i_molid])
-
-    f.close()
-
-
-    # ------------ defined_bonds ------------
-    try:
-        f = open(data_bonds+'.template', 'r')
-
-        for line_orig in f:
-            ic = line_orig.find('#')
-            if ic != -1:
-                line = line_orig[:ic]
-            else:
-                line = line_orig.rstrip('\n')
-
-            tokens = line.strip().split()
-            if len(tokens) == 0:
-                pass
-            elif len(tokens) < 4:
-                raise InputError('Error('+g_program_name+'): The following line from\n'
-                                 '     "\"'+data_bonds+'.template\" has bad format:\n\n'
-                                 +line_orig+'\n'
-                                 '     This my probably an internal error. (Feel free to contact the developer.)\n'
-                                 +g_no_check_msg+'\n')
-            else:
-                defined_bonds.add(tokens[0])
-        f.close()
-    except:
-        pass # Defining bonds (stored in the data_bonds file) is optional
-
-
-    # ------------ defined_angles ------------
-    try:
-        f = open(data_angles+'.template', 'r')
-        for line_orig in f:
-            ic = line_orig.find('#')
-            if ic != -1:
-                line = line_orig[:ic]
-            else:
-                line = line_orig.rstrip('\n')
-
-            tokens = line.strip().split()
-            if len(tokens) == 0:
-                pass
-            elif len(tokens) < 5:
-                raise InputError('Error('+g_program_name+'): The following line from\n'
-                                 '     "\"'+data_angles+'.template\" has bad format:\n\n'
-                                 +line_orig+'\n'
-                                 '     This my probably an internal error. (Feel free to contact the developer.)\n'
-                                 +g_no_check_msg+'\n')
-            else:
-                defined_angles.add(tokens[0])
-        f.close()
-    except:
-        pass # Defining angles (stored in the data_angles file) is optional
-
-
-    # ------------ defined_dihedrals ------------
-    try:
-        f = open(data_dihedrals+'.template', 'r')
-        for line_orig in f:
-            ic = line_orig.find('#')
-            if ic != -1:
-                line = line_orig[:ic]
-            else:
-                line = line_orig.rstrip('\n')
-
-            tokens = line.strip().split()
-            if len(tokens) == 0:
-                pass
-            elif len(tokens) < 6:
-                raise InputError('Error('+g_program_name+'): The following line from\n'
-                                 '     "\"'+data_dihedrals+'.template\" has bad format:\n\n'
-                                 +line_orig+'\n'
-                                 '     This my probably an internal error. (Feel free to contact the developer.)\n'
-                                 +g_no_check_msg+'\n')
-            else:
-                defined_dihedrals.add(tokens[0])
-        f.close()
-    except:
-        pass #Defining dihedrals (stored in the data_dihedrals file) is optional
-
-
-    # ------------ defined_impropers ------------
-    try:
-        f = open(data_impropers+'.template', 'r')
-
-        for line_orig in f:
-            ic = line_orig.find('#')
-            if ic != -1:
-                line = line_orig[:ic]
-            else:
-                line = line_orig.rstrip('\n')
-
-            tokens = line.strip().split()
-            if len(tokens) == 0:
-                pass
-            elif len(tokens) < 6:
-                raise InputError('Error('+g_program_name+'): The following line from\n'
-                                 '     "\"'+data_impropers+'.template\" has bad format:\n\n'
-                                 +line_orig+'\n'
-                                 '     This my probably an internal error. (Feel free to contact the developer.)\n'
-                                 +g_no_check_msg+'\n')
-            else:
-                defined_impropers.add(tokens[0])
-        f.close()
-    except:
-        pass #Defining impropers (stored in the data_impropers file) is optional
-
-
-
-
-    # ---- Check ttree_assignments to make sure variables are defined ----
-
-    try:
-        f = open(ttree_assignments_fname, 'r')
-    except:
-        raise InputError('Error('+g_program_name+'): Unable to open file\n'+
-                         '\"'+ttree_assignments_fname+'\"\n'
-                         '       for reading.  (Do your files lack a \"'+data_atoms+'\" section?)\n'
-                         +g_no_check_msg+'\n')
-
-    for line_orig in f:
-
-        ic = line_orig.find('#')
-        if ic != -1:
-            line = line_orig[:ic]
-            usage_location_str = 'near ' + line_orig[ic+1:]
-        else:
-            line = line_orig.rstrip('\n')
-            usage_location_str = ''
-        
-        tokens = line.strip().split()
-        if len(tokens) == 0:
-            pass
-        if len(tokens) > 0:
-            # This file contains a list of variables of the form:
-            #
-            # @/atom:MoleculeType1:C    1
-            # @/atom:MoleculeType1:H    2
-            # @/atom:MoleculeType2:N    3
-            # $/atom:molecule1:N1    1
-            # $/atom:molecule1:C1    2
-            #   :
-            # $/atom:molecule1141:CH    13578
-            # $/atom:molecule1142:N3    13579
-            #   :
-            # We only care about instance variables (which use the '$' prefix)
-            # Lines corresponding to static variables (which use the '@' prefix)
-            # are ignored during this pass.
-            i_prefix = tokens[0].find('$')
-            if i_prefix != -1:
-                descr_str = tokens[0][i_prefix+1:]
-                cat_name = ExtractCatName(descr_str)
-
-                if ((cat_name == 'atom') and
-                    (tokens[0] not in defined_atoms)):
-                    raise InputError('Error('+g_program_name+'): '+usage_location_str+'\n'+
-                                     '      Reference to undefined $atom:\n\n'
-                                     '            '+tokens[0]+'     (<--full name)\n\n'+
-                                     '      (If that atom belongs to a molecule (or other subunit), make sure that\n'+
-                                     '       you specified the correct path which leads to it (using / and ..))\n\n'+
-                                     g_no_check_msg)
-
-                elif ((cat_name == 'bond') and
-                    (tokens[0] not in defined_bonds)):
-                    raise InputError('Error('+g_program_name+'): '+usage_location_str+'\n'+
-                                     '      Reference to undefined $bond:\n\n'
-                                     '            '+tokens[0]+'     (<--full name)\n\n'+
-                                     '      (If that bond belongs to a molecule (or other subunit), make sure that\n'+
-                                     '       you specified the correct path which leads to it (using / and ..))\n\n'+
-                                     g_no_check_msg)
-
-                elif ((cat_name == 'angle') and
-                    (tokens[0] not in defined_angles)):
-                    raise InputError('Error('+g_program_name+'): '+usage_location_str+'\n'+
-                                     '      Reference to undefined $angle:\n\n'+
-                                     '            '+tokens[0]+'     (<--full name)\n\n'+
-                                     '      (If that angle belongs to a molecule (or other subunit), make sure that\n'+
-                                     '       you specified the correct path which leads to it (using / and ..))\n\n'+
-                                     g_no_check_msg)
-
-                elif ((cat_name == 'dihedral') and
-                    (tokens[0] not in defined_dihedrals)):
-                    raise InputError('Error('+g_program_name+'): '+usage_location_str+'\n\n'+
-                                     '      Reference to undefined $dihedral:\n\n'
-                                     '            '+tokens[0]+'     (<--full name)\n\n'+
-                                     '    (If that dihedral belongs to a molecule (or other subunit), make sure that\n'+
-                                     '     you specified the correct path which leads to it (using / and ..))\n\n'+
-                                     g_no_check_msg)
-
-                elif ((cat_name == 'improper') and
-                    (tokens[0] not in defined_impropers)):
-                    raise InputError('Error('+g_program_name+'): '+usage_location_str+'\n'+
-                                     '      Reference to undefined $improper:\n\n'
-                                     '            '+tokens[0]+'     (<--full name)\n\n'+
-                                     '    (If that improper belongs to a molecule (or other subunit), make sure that\n'+
-                                     '     you specified the correct path which leads to it (using / and ..))\n\n'+
-                                     g_no_check_msg)
-
-                # I used to generate an error when a users defines a $mol 
-                # variable but does not associate any atoms with it (or if the
-                # user systematically deletes all the atoms in that molecule),
-                # but I stopped this practice.
-                # I don't think there is any real need to complain if some
-                # molecule id numbers are undefined.  LAMMPS does not care.
-                #
-                #elif ((cat_name == 'mol') and
-                #    (tokens[0] not in defined_mols)):
-                #    raise InputError('Error('+g_program_name+'): '+usage_location_str+'\n'+
-                #                     '      Reference to undefined $mol (molecule-ID) variable:\n\n'
-                #                     '            '+tokens[0]+'     (<--full name)\n\n'+
-                #                     '    (If that molecule is part of a larger molecule, then make sure that\n'+
-                #                     '     you specified the correct path which leads to it (using / and ..))\n\n'+
-                #                     g_no_check_msg)
-
-
-    f.close()
-
-    sys.stderr.write(g_program_name+': -- No errors detected. --\n')
-    exit(0)
-
-
-
-except (ValueError, InputError) as err:
-    sys.stderr.write('\n'+str(err)+'\n')
-    sys.exit(1)
-
diff --git a/tools/moltemplate/src/lttree_styles.py b/tools/moltemplate/src/lttree_styles.py
deleted file mode 100644
index ec9c9a0348..0000000000
--- a/tools/moltemplate/src/lttree_styles.py
+++ /dev/null
@@ -1,239 +0,0 @@
-#!/usr/bin/env python
-# -*- coding: utf-8 -*-
-
-# Author: Andrew Jewett (jewett.aij at g mail)
-#         http://www.chem.ucsb.edu/~sheagroup
-# License: 3-clause BSD License  (See LICENSE.TXT)
-# Copyright (c) 2012, Regents of the University of California
-# All rights reserved.
-
-from ttree_lex import InputError
-
-
-# Users of lttree typically generate the following files:
-# The variable below refer to file names generated by 
-# write() and write_once() commands in a lttree-file.
-# (I keep changing my mind what I want these names to be.)
-data_prefix="Data "
-data_prefix_no_space="Data"
-data_atoms="Data Atoms"
-data_masses="Data Masses"
-data_velocities="Data Velocities"
-data_bonds="Data Bonds"
-data_bond_list="Data Bond List"
-data_angles="Data Angles"
-data_dihedrals="Data Dihedrals"
-data_impropers="Data Impropers"
-data_bond_coeffs="Data Bond Coeffs"
-data_angle_coeffs="Data Angle Coeffs"
-data_dihedral_coeffs="Data Dihedral Coeffs"
-data_improper_coeffs="Data Improper Coeffs"
-data_pair_coeffs="Data Pair Coeffs"
-
-# interactions-by-type (not id. This is not part of the LAMMPS standard.)
-data_bonds_by_type="Data Bonds By Type"
-data_angles_by_type="Data Angles By Type"
-data_dihedrals_by_type="Data Dihedrals By Type"
-data_impropers_by_type="Data Impropers By Type"
-
-# class2 data sections
-data_bondbond_coeffs="Data BondBond Coeffs"
-data_bondangle_coeffs="Data BondAngle Coeffs"
-data_middlebondtorsion_coeffs="Data MiddleBondTorsion Coeffs"
-data_endbondtorsion_coeffs="Data EndBondTorsion Coeffs"
-data_angletorsion_coeffs="Data AngleTorsion Coeffs"
-data_angleangletorsion_coeffs="Data AngleAngleTorsion Coeffs"
-data_bondbond13_coeffs="Data BondBond13 Coeffs"
-data_angleangle_coeffs="Data AngleAngle Coeffs"
-
-# sections for non-point-like particles:
-data_ellipsoids="Data Ellipsoids"
-data_lines="Data Lines"
-data_triangles="Data Triangles"
-
-# periodic boundary conditions
-data_boundary="Data Boundary"
-# (for backward compatibility), an older version of this file was named:
-data_pbc="Data PBC"
-
-# The files are fragments of a LAMMPS data file (see "read_data").
-# In addition, moltemplate may also generate the following files:
-in_prefix="In "
-in_prefix_no_space="In"
-in_init="In Init"
-in_settings="In Settings"
-in_coords="In Coords"
-# These files represent different sections of the LAMMPS input script.
-
-
-
-# Atom Styles in LAMMPS as of 2011-7-29
-g_style_map = {'angle':     ['atom-ID','molecule-ID','atom-type','x','y','z'],
-               'atomic':    ['atom-ID','atom-type','x','y','z'],
-               'bond':      ['atom-ID','molecule-ID','atom-type','x','y','z'],
-               'charge':    ['atom-ID','atom-type','q','x','y','z'],
-               'dipole':    ['atom-ID','atom-type','q','x','y','z','mux','muy','muz'],
-               'electron':  ['atom-ID','atom-type','q','spin','eradius','x','y','z'],
-               'ellipsoid': ['atom-ID','atom-type','x','y','z','quatw','quati','quatj','quatk'],
-               'full':      ['atom-ID','molecule-ID','atom-type','q','x','y','z'],
-               'line':      ['atom-ID','molecule-ID','atom-type','lineflag','density','x','y','z'],
-               'meso':      ['atom-ID','atom-type','rho','e','cv','x','y','z'],
-               'molecular': ['atom-ID','molecule-ID','atom-type','x','y','z'],
-               'peri':      ['atom-ID','atom-type','volume','density','x','y','z'],
-               'sphere':    ['atom-ID','atom-type','diameter','density','x','y','z'],
-               'tri':       ['atom-ID','molecule-ID','atom-type','triangleflag','density','x','y','z'],
-               'wavepacket':['atom-ID','atom-type','charge','spin','eradius','etag','cs_re','cs_im','x','y','z'],
-               'hybrid':    ['atom-ID','atom-type','x','y','z'],
-               # The following styles were removed from LAMMPS as of 2012-3
-               'colloid':   ['atom-ID','atom-type','x','y','z'],
-               'granular':  ['atom-ID','atom-type','diameter','density','x','y','z']}
-
-
-
-
-def AtomStyle2ColNames(atom_style_string):
-
-    atom_style_string = atom_style_string.strip()
-    if len(atom_style_string) == 0:
-        raise InputError('Error: Invalid atom_style\n'
-                         '       (The atom_style command was followed by an empty string.)\n')
-    atom_style_args = atom_style_string.split()
-    atom_style      = atom_style_args[0]
-
-    hybrid_args     = atom_style_args[1:]
-    if (atom_style not in g_style_map):
-        if (len(atom_style_args) >= 2):
-            # If the atom_style_string includes at least 2 words, then we 
-            # interpret this as a list of the individual column names
-            return atom_style_args
-        else:
-            raise InputError('Error: Unrecognized atom_style: \"'+atom_style+'\"\n')
-
-    if (atom_style != 'hybrid'):
-        return g_style_map[atom_style]
-    else:
-        column_names = ['atom-ID','atom-type','x','y','z']
-        if (len(hybrid_args)==0):
-                raise InputError('Error: atom_style hybrid must be followed by a sub_style.\n')
-        for sub_style in hybrid_args:
-            if (sub_style not in g_style_map):
-                raise InputError('Error: Unrecognized atom_style: \"'+sub_style+'\"\n')
-            for cname in g_style_map[sub_style]:
-                if cname not in column_names:
-                    column_names.append(cname)
-
-        return column_names
-
-
-def ColNames2AidAtypeMolid(column_names):
-    # Because of the diversity of ways that these 
-    # numbers are referred to in the LAMMPS documentation,
-    # we have to be flexible and allow the user to refer
-    # to these quantities in a variety of ways.
-    # Hopefully this covers everything:
-
-    if 'atom-ID' in column_names:
-        i_atomid = column_names.index('atom-ID')
-    elif 'atom−ID' in column_names: # (− is the character used in the manual)
-        i_atomid = column_names.index('atom−ID')
-    elif 'atomID' in column_names:
-        i_atomid = column_names.index('atomID')
-    elif 'atomid' in column_names:
-        i_atomid = column_names.index('atomid')
-    elif 'id' in column_names:
-        i_atomid = column_names.index('id')
-    elif 'atom' in column_names:
-        i_atomid = column_names.index('atom')
-    elif '$atom' in column_names:
-        i_atomid = column_names.index('$atom')
-    else:
-        raise InputError('Error: List of column names lacks an \"atom-ID\"\n')
-
-    if 'atom-type' in column_names:
-        i_atomtype = column_names.index('atom-type')
-    elif 'atom−type' in column_names: # (− hyphen character used in manual)
-        i_atomtype = column_names.index('atom−type')
-    elif 'atomtype' in column_names:
-        i_atomtype = column_names.index('atomtype')
-    elif 'type' in column_names:
-        i_atomtype = column_names.index('type')
-    elif '@atom' in column_names:
-        i_atomtype = column_names.index('@atom')
-    else:
-        raise InputError('Error: List of column names lacks an \"atom-type\"\n')
-
-    i_molid = None
-    if 'molecule-ID' in column_names:
-        i_molid = column_names.index('molecule-ID')
-    elif 'molecule−ID' in column_names: # (− hyphen character used in manual)
-        i_molid = column_names.index('molecule−ID')
-    elif 'moleculeID' in column_names:
-        i_molid = column_names.index('moleculeID')
-    elif 'moleculeid' in column_names:
-        i_molid = column_names.index('moleculeid')
-    elif 'molecule' in column_names:
-        i_molid = column_names.index('molecule')
-    elif 'molID' in column_names:
-        i_molid = column_names.index('molID')
-    elif 'molid' in column_names:
-        i_molid = column_names.index('molid')
-    elif 'mol' in column_names:
-        i_molid = column_names.index('mol')
-    elif '$mol' in column_names:
-        i_molid = column_names.index('$mol')
-    else:
-        pass # some atom_types do not have a valid molecule-ID
-
-    return i_atomid, i_atomtype, i_molid
-
-
-
-def ColNames2Coords(column_names):
-    """ Which of the columns correspond to coordinates 
-        which must be transformed using rigid-body 
-        (affine: rotation + translation) transformations?
-        This function outputs a list of lists of triplets of integers.
-
-    """
-    i_x = None
-    i_y = None
-    i_z = None
-    if 'x' in column_names:
-        i_x = column_names.index('x')
-    if 'y' in column_names:
-        i_y = column_names.index('y')
-    if 'z' in column_names:
-        i_z = column_names.index('z')
-    if (((i_x != None) != (i_y != None)) or
-        ((i_y != None) != (i_z != None)) or
-        ((i_z != None) != (i_x != None))):
-        raise InputError('Error: custom atom_style list must define x, y, and z.\n')
-    return [[i_x, i_y, i_z]]
-
-
-def ColNames2Vects(column_names):
-    """ Which of the columns correspond to coordinates 
-        which must be transformed using rotations?
-        Some coordinates like dipole moments and 
-        ellipsoid orientations should only be rotated
-        (not translated).
-        This function outputs a list of lists of triplets of integers.
-
-    """
-    vects = []
-    i_mux = None
-    i_muy = None
-    i_muz = None
-    if 'mux' in column_names:
-        i_mux = column_names.index('mux')
-    if 'muy' in column_names:
-        i_muy = column_names.index('muy')
-    if 'muz' in column_names:
-        i_muz = column_names.index('muz')
-    if (((i_mux != None) != (i_muy != None)) or
-        ((i_muy != None) != (i_muz != None)) or
-        ((i_muz != None) != (i_mux != None))):
-        raise InputError('Error: custom atom_style list must define mux, muy, and muz or none.\n')
-    if i_mux != None:
-        vects.append([i_mux, i_muy, i_muz])
-    return vects
diff --git a/tools/moltemplate/src/moltemplate.sh b/tools/moltemplate/src/moltemplate.sh
deleted file mode 100755
index 962d0eebfe..0000000000
--- a/tools/moltemplate/src/moltemplate.sh
+++ /dev/null
@@ -1,1801 +0,0 @@
-#!/usr/bin/env bash
-
-# Author: Andrew Jewett (jewett.aij at g mail)
-#         http://www.chem.ucsb.edu/~sheagroup
-# License: 3-clause BSD License  (See LICENSE.TXT)
-# Copyright (c) 2012, Regents of the University of California
-# All rights reserved.
-
-G_PROGRAM_NAME="moltemplate.sh"
-G_VERSION="1.22"
-G_DATE="2014-5-04"
-
-echo "${G_PROGRAM_NAME} v${G_VERSION} ${G_DATE}" >&2
-echo "" >&2
-
-
-# Check for python:
-# I prefer python over python3 because python3 requires 
-# more memory.  Use regular python (ie 2.7) when available.
-
-if which python > /dev/null; then 
-    PYTHON_COMMAND='python'
-elif which python3 > /dev/null; then 
-    PYTHON_COMMAND='python3'
-else
-    echo "Error:  $G_PROGRAM_NAME requires python or python3" >&2
-    exit 1
-fi
-  
-
-# First, determine the directory in which this shell script is located.
-# (The python script files should also be located here as well.)
-#SCRIPT_DIR=$(dirname $0)
-SCRIPT_DIR=`dirname "$0"`
-
-
-MSG_BAD_INSTALL=$(cat <<EOF
-
-INSTALLATION ERROR:
-Follow the instructions in the "Installation" chapter of the moltemplate manual.
-(Note: You may need to log out and log in again before the changes take effect.)
-
-EOF
-)
-
-
-ERR_BAD_INSTALL()
-{
-  echo "$MSG_BAD_INSTALL" >&2
-  exit 1
-}
-
-
-ERR_INTERNAL()
-{
-  echo "    !!!!!!   Possible internal error  !!!!!!" >&2
-  echo "This could be a bug in moltemplate." >&2
-  echo "Please report this error." >&2
-  echo "(And please include the last few lines of moltemplate output preceeding this.)" >&2
-  echo "  Thank you." >&2
-  exit 100
-}
-
-
-MOLTEMPLATE_FILES_NEEDED=$(cat <<EOF
-ttree.py
-lttree.py
-lttree_check.py
-lttree_postprocess.py
-nbody_by_type.py
-nbody_fix_ttree_assignments.py
-nbody_reorder_atoms.py
-pdbsort.py
-postprocess_input_script.py
-remove_duplicate_atoms.py
-remove_duplicates_nbody.py
-renumber_DATA_first_column.py
-ttree_render.py
-dump2data.py
-raw2data.py
-EOF
-)
-
-
-
-OIFS=$IFS
-#IFS=$'\n'
-IFS="
-"
-    
-for f in $MOLTEMPLATE_FILES_NEEDED; do
-    if [ ! -s "${SCRIPT_DIR}/$f" ]; then
-        echo "Error: Missing file \"${SCRIPT_DIR}/$f\"" >&2
-        ERR_BAD_INSTALL
-    fi
-done
-IFS=$OIFS
-
-
-
-IMOLPATH=""
-if [ -n "${MOLTEMPLATE_PATH}" ]; then
-  IMOLPATH="-importpath \"${MOLTEMPLATE_PATH}\""
-fi
-
-# command that invokes lttree.py
-LTTREE_COMMAND="$PYTHON_COMMAND \"${SCRIPT_DIR}/lttree.py\" ${IMOLPATH}"
-
-# command that invokes lttree_check.py
-LTTREE_CHECK_COMMAND="$PYTHON_COMMAND \"${SCRIPT_DIR}/lttree_check.py\" ${IMOLPATH}"
-
-# command that invokes lttree_postprocess.py
-LTTREE_POSTPROCESS_COMMAND="$PYTHON_COMMAND \"${SCRIPT_DIR}/lttree_postprocess.py\" ${IMOLPATH}"
-
-
-# -----------------------------------------------------------
-# If everything worked, then running ttree usually 
-# generates the following files:
-#
-# Users of lttree typically generate the following files:
-# The variable below refer to file names generated by 
-# write() and write_once() commands in a lttree-file.
-# (I keep changing my mind what I want these names to be.)
-data_prefix="Data "
-data_prefix_no_space="Data"
-data_header="Data Header"
-data_atoms="Data Atoms"
-data_masses="Data Masses"
-data_velocities="Data Velocities"
-data_bonds="Data Bonds"
-data_bond_list="Data Bond List"
-data_angles="Data Angles"
-data_dihedrals="Data Dihedrals"
-data_impropers="Data Impropers"
-data_bond_coeffs="Data Bond Coeffs"
-data_angle_coeffs="Data Angle Coeffs"
-data_dihedral_coeffs="Data Dihedral Coeffs"
-data_improper_coeffs="Data Improper Coeffs"
-data_pair_coeffs="Data Pair Coeffs"
-
-# interactions-by-type (not id. This is not part of the LAMMPS standard.)
-data_bonds_by_type="Data Bonds By Type"
-data_angles_by_type="Data Angles By Type"
-data_dihedrals_by_type="Data Dihedrals By Type"
-data_impropers_by_type="Data Impropers By Type"
-
-# class2 data sections
-data_bondbond_coeffs="Data BondBond Coeffs"
-data_bondangle_coeffs="Data BondAngle Coeffs"
-data_middlebondtorsion_coeffs="Data MiddleBondTorsion Coeffs"
-data_endbondtorsion_coeffs="Data EndBondTorsion Coeffs"
-data_angletorsion_coeffs="Data AngleTorsion Coeffs"
-data_angleangletorsion_coeffs="Data AngleAngleTorsion Coeffs"
-data_bondbond13_coeffs="Data BondBond13 Coeffs"
-data_angleangle_coeffs="Data AngleAngle Coeffs"
-
-# sections for non-point-like particles:
-data_ellipsoids="Data Ellipsoids"
-data_lines="Data Lines"
-data_triangles="Data Triangles"
-
-# periodic boundary conditions
-data_boundary="Data Boundary"
-# (for backward compatibility), an older version of this file was named:
-data_pbc="Data PBC"
-
-# ---------------------------------------------------------------
-# Note: The files above are fragments of a LAMMPS data file.
-# In addition, moltemplate will probably also generate the following files:
-# (These files represent different sections of the LAMMPS input script.)
-# ---------------------------------------------------------------
-
-in_prefix="In "
-in_prefix_no_space="In"
-in_init="In Init"
-in_settings="In Settings"
-in_coords="In Coords"
-
-#     If present, the various "In " files contain commands which should be 
-#     included by the user in their LAMMPS input script. (This task is left
-#     to the user.) However, the "Data " files are processed and pasted together
-#     automatically in order to build a LAMMPS data file.
-# ---------------------------------------------------------------
-
-tmp_atom_coords="tmp_atom_coords.dat"  #<-temporary file for storing coordinates
-
-
-
-MOLTEMPLATE_TEMP_FILES=$(cat <<EOF
-*.template
-ttree_assignments.txt
-$tmp_atom_coords
-$data_masses
-$data_pair_coeffs
-$data_bond_coeffs
-$data_angle_coeffs
-$data_dihedral_coeffs
-$data_improper_coeffs
-$data_atoms
-$data_velocities
-$data_bonds
-$data_bond_list
-$data_angles
-$data_dihedrals
-$data_impropers
-$data_bondbond_coeffs
-$data_bondangle_coeffs
-$data_middlebondtorsion_coeffs
-$data_endbondtorsion_coeffs
-$data_angletorsion_coeffs
-$data_angleangletorsion_coeffs
-$data_bondbond13_coeffs
-$data_angleangle_coeffs
-$data_ellipsoids
-$data_lines
-$data_triangles
-$data_boundary
-$data_bonds_by_type
-$data_angles_by_type
-$data_dihedrals_by_type
-$data_impropers_by_type
-$in_init
-$in_settings
-EOF
-)
-
-OIFS=$IFS
-#IFS=$'\n'
-IFS="
-"
-for f in $MOLTEMPLATE_TEMP_FILES; do
-    #echo "removing [$f]"
-    rm -f "$f"
-done
-IFS=$OIFS
-
-rm -rf output_ttree
-
-
-
-
-SYNTAX_MSG=$(cat <<EOF
-Syntax example: 
-Usage:
-
-moltemplate.sh [-atomstyle style] \
-               [-pdb/-xyz coord_file] \
-               [-a assignments.txt] file.lt
-
-Optional arguments:
-
--atomstyle style  By default, moltemplate.sh assumes you are using the "full"
-                atom style in LAMMPS.  You can change the atom style to "dipole"
-                using -atomstyle dipole.  If you are using a hybrid style, 
-                you must enclose the list of styles in quotes.  For example:
-                -atomstyle "hybrid full dipole"
-                For custom atom styles, you can also specify the
-                list of column names manually (enclosed in quotes):
-                -atomstyle "molid x y z atomid atomtype mux muy muz"
-
--xyz xyz_file   An optional xyz_file argument can be supplied as an argument
-                following "-xyz".
-                This file should contain the atomic coordinates in xyz format.
-                (The atoms must appear in the same order in the data file.)
-
--pdb pdb_file   An optional pdb_file argument can be supplied as an argument
-                following "-pdb".
-
-                This should be a PDB file (with ATOM or HETATM records) with
-                the coordinates you wish to appear in the LAMMPS data file. 
-                (The atoms must appear in the same order in the data file.)
-
-                If the PDB file contains periodic boundary box information 
-                (ie., a "CRYST1" record), this information is also copied 
-                to the LAMMPS data file.  
-                (Support for triclinic cells is experimental as of 2012-2-13.
-                 Other molecular structure formats may be supported later.)
--a "@atom:x 1"
--a assignments.txt
-                The user can customize the numbers assigned to atom, bond,
-                angle, dihedral, and improper types or id numbers by using
-                   -a "VARIABLE_NAME VALUE"
-                for each variable you want to modify.  If there are many
-                variables you want to modify, you can save them in a file
-                (one variable per line).  For an example of the file format
-                run moltemplat.sh once and search for a file named
-                "ttree_assignments.txt".  (This file is often located in
-                the "output_ttree/" directory.) Once assigned, the remaining
-                variables in the same category will be automatically assigned
-                to values which do not overlap with your chosen values.
--b assignments.txt
-                "-b" is similar to "-a". However, in this case, no attempt 
-                is made to assign exclusive (unique) values to each variable.
--nocheck
-               Normally moltemplate.sh checks for common errors and typos and
-               halts if it thinks it has found one.  This forces the variables
-               and categories as well as write(file) and write_once(file) 
-               commands to obey standard naming conventions.  The "-nocheck"
-               argument bypasses these checks and eliminates these restrictions.
-EOF
-)
-
-# --- Periodic boundary box information (default) ---
-
-# We will determine these numbers later.
-TRICLINIC=""
-BOXSIZE_MINX=0.0
-BOXSIZE_MINY=0.0
-BOXSIZE_MINZ=0.0
-BOXSIZE_MAXX=""
-BOXSIZE_MAXY=""
-BOXSIZE_MAXZ=""
-BOXSIZE_XY=0.0
-BOXSIZE_XZ=0.0
-BOXSIZE_YZ=0.0
-
-
-
-if [ "$1" = "--help" ]; then 
-    echo "$SYNTAX_MSG" >&2
-    exit 0
-fi
-
-
-
-# --- Did the user specify a file containing atomic coordinates?
-
-rm -f "$tmp_atom_coords"
-
-# Optional files containing atom coordinates:
-PDB_FILE=""
-XYZ_FILE=""
-RAW_FILE=""
-LT_FILE=""
-OUT_FILE_BASE="system"
-# REMOVE_DUPLICATE variables:
-# ...If true (default), then any duplicate entries in the lists of bonds
-# bonds, angles, dihedrals, or impropers in the LAMMPS DATA file
-# are removed, giving priority to the most recent entry in the list.
-# (This might not be necessary, but I want to be careful.)
-REMOVE_DUPLICATE_BONDS="true"
-REMOVE_DUPLICATE_ANGLES="true"
-REMOVE_DUPLICATE_DIHEDRALS="true"
-REMOVE_DUPLICATE_IMPROPERS="true"
-RUN_VMD_AT_END=""
-
-
-ARGC=0
-for A in "$@"; do
-    ARGC=$((ARGC+1))
-    eval ARGV${ARGC}=\"$A\"
-done
-
-TTREE_ARGS=""
-ATOM_STYLE=""
-
-i=0
-while [ "$i" -lt "$ARGC" ]; do
-    i=$((i+1))
-    eval A=\${ARGV${i}}
-    if [ "$A" == "-nocheck" ]; then
-        # Disable syntax checking by undefining LTTREE_CHECK_COMMAND
-        unset LTTREE_CHECK_COMMAND
-        unset LTTREE_POSTPROCESS_COMMAND
-    elif [ "$A" == "-overlay-bonds" ]; then
-        # In that case, do not remove duplicate bond interactions
-        unset REMOVE_DUPLICATE_BONDS
-    elif [ "$A" == "-overlay-angles" ]; then
-        # In that case, do not remove duplicate angle interactions
-        unset REMOVE_DUPLICATE_ANGLES
-    elif [ "$A" == "-overlay-dihedrals" ]; then
-        # In that case, do not remove duplicate dihedral interactions
-        unset REMOVE_DUPLICATE_DIHEDRALS
-    elif [ "$A" == "-overlay-impropers" ]; then
-        # In that case, do not remove duplicate improper interactions
-        unset REMOVE_DUPLICATE_IMPROPERS
-    elif [ "$A" == "-vmd" ]; then
-        RUN_VMD_AT_END="true"
-    elif [ "$A" == "-raw" ]; then
-        if [ "$i" -eq "$ARGC" ]; then
-            echo "$SYNTAX_MSG" >&2
-            exit 7
-        fi
-        i=$((i+1))
-        eval A=\${ARGV${i}}
-        RAW_FILE=$A
-        if [ ! -s "$RAW_FILE" ]; then
-            echo "$SYNTAX_MSG" >&2
-            echo "-----------------------" >&2
-            echo "" >&2
-            echo "Error: Unable to open RAW-file \"$RAW_FILE\"." >&2
-            echo "       (File is empty or does not exist.)" >&2
-            exit 8
-        fi
-        #echo "  (extracting coordinates from \"$RAW_FILE\")" >&2
-        awk '{if (NF==3) {print $0}}' < "$RAW_FILE" > "$tmp_atom_coords"
-
-    elif [ "$A" == "-xyz" ]; then
-        if [ "$i" -eq "$ARGC" ]; then
-            echo "$SYNTAX_MSG" >&2
-            exit 7
-        fi
-        i=$((i+1))
-        eval A=\${ARGV${i}}
-        XYZ_FILE=$A
-        if [ ! -s "$XYZ_FILE" ]; then
-            echo "$SYNTAX_MSG" >&2
-            echo "-----------------------" >&2
-            echo "" >&2
-            echo "Error: Unable to open XYZ-file \"$XYZ_FILE\"." >&2
-            echo "       (File is empty or does not exist.)" >&2
-            exit 8
-        fi
-        #echo "  (extracting coordinates from \"$XYZ_FILE\")" >&2
-
-        # "isnum(x)" returns 1 or 0 depending upon whether or not
-        # a string is numeric.
-        #http://rosettacode.org/wiki/Determine_if_a_string_is_numeric#AWK
-
-        awk 'function isnum(x){return(x==x+0)} BEGIN{targetframe=1;framecount=0} {if (isnum($0)) {framecount++} else{if (framecount==targetframe){  if (NF>0) { if ((NF==3) && isnum($1)) {print $1" "$2" "$3} else if ((NF==4) && isnum($2)) {print $2" "$3" "$4} }}}}' < "$XYZ_FILE" > "$tmp_atom_coords"
-
-    elif [ "$A" == "-pdb" ]; then 
-        if [ "$i" -eq "$ARGC" ]; then
-            echo "$SYNTAX_MSG" >&2
-            exit 9
-        fi
-        i=$((i+1))
-        eval A=\${ARGV${i}}
-        PDB_FILE=$A
-        if [ ! -s "$PDB_FILE" ]; then
-            echo "$SYNTAX_MSG" >&2
-            echo "-----------------------" >&2
-            echo "" >&2
-            echo "Error: Unable to open PDB-file \"$PDB_FILE\"." >&2
-            echo "       (File is empty or does not exist.)" >&2
-            exit 10
-        fi
-        #echo "  (extracting coordinates from \"$PDB_FILE\")" >&2
-        if grep -q '^ATOM  \|^HETATM' "$PDB_FILE"; then
-            # Extract the coords from the "ATOM" records in the PDB file
-            if ! $PYTHON_COMMAND "${SCRIPT_DIR}/pdbsort.py" < "$PDB_FILE" \
-                | awk '/^ATOM  |^HETATM/{print substr($0,31,8)" "substr($0,39,8)" "substr($0,47,8)}' > "$tmp_atom_coords"; then
-                ERR_INTERNAL
-            fi
-        else
-            echo "$SYNTAX_MSG" >&2
-            echo "-----------------------" >&2
-            echo "" >&2
-            echo "Error: File \"$PDB_FILE\" is not a valid PDB file." >&2
-            exit 11
-        fi
-        # Now extract the periodic bounding-box informatio from the PDB file
-        # The CRYST1 records are described at:
-        # http://deposit.rcsb.org/adit/docs/pdb_atom_format.html
-        BOXSIZE_A=-1.0
-        BOXSIZE_B=-1.0
-        BOXSIZE_C=-1.0
-        ALPHA=" 90.00"  #Note: The space before the number in " 90.00" is intentional.
-        BETA=" 90.00"   #      Later we will check to see if the system is triclinic
-        GAMMA=" 90.00"  #      by comparing these strings for equality with " 90.00"
-        if grep -qF "CRYST1" "$PDB_FILE"; then
-            BOXSIZE_A=`awk '/CRYST1/{print substr($0,8,8)}' < "$PDB_FILE"`
-            BOXSIZE_B=`awk '/CRYST1/{print substr($0,17,8)}' < "$PDB_FILE"`
-            BOXSIZE_C=`awk '/CRYST1/{print substr($0,26,8)}' < "$PDB_FILE"`
-            ALPHA=`awk '/CRYST1/{print substr($0,35,6)}' < "$PDB_FILE"`
-            BETA=`awk '/CRYST1/{print substr($0,42,6)}' < "$PDB_FILE"`
-            GAMMA=`awk '/CRYST1/{print substr($0,49,6)}' < "$PDB_FILE"`
-        fi
-        if [ `echo "$ALPHA!=90.0"|bc` -eq 1 ] || [ `echo "$BETA!=90.0"|bc` -eq 1 ] || [ `echo "$GAMMA!=90.0"|bc` -eq 1 ]; then
-            # I transform the parameters from one format to the other by inverting
-            # the transformation formula from the LAMMPS documentation (which matches
-            # http://www.ccl.net/cca/documents/molecular-modeling/node4.html)
-            # Disclaimer:
-            # As of September 2012, I have not tested the code below. I think the
-            # equations are correct, but I don't know if their are special cases 
-            # that require the coordinates to be rotated or processed beforehand.
-            # This is an experimental feature.
-            TRICLINIC="True"
-            PI=3.1415926535897931
-            BOXSIZE_X=$BOXSIZE_A
-            BOXSIZE_Y=`awk "BEGIN{print $BOXSIZE_B*sin($GAMMA*$PI/180.0)}"`
-            BOXSIZE_XY=`awk "BEGIN{print $BOXSIZE_B*cos($GAMMA*$PI/180.0)}"`
-            BOXSIZE_XZ=`awk "BEGIN{print $BOXSIZE_C*cos($BETA*$PI/180.0)}"`
-            BOXSIZE_YZ=`awk "BEGIN{ca=cos($ALPHA*$PI/180.0); cb=cos($BETA*$PI/180.0); cg=cos($GAMMA*$PI/180.0); sg=sin($GAMMA*$PI/180.0); c=$BOXSIZE_C; print c*(ca-(cg*cb))/sg}"`
-            BOXSIZE_Z=`awk "BEGIN{print sqrt(($BOXSIZE_C**2)-(($BOXSIZE_XZ**2)+($BOXSIZE_YZ**2)))}"`
-        else
-            BOXSIZE_X=$BOXSIZE_A
-            BOXSIZE_Y=$BOXSIZE_B
-            BOXSIZE_Z=$BOXSIZE_C
-            BOXSIZE_XY=0.0
-            BOXSIZE_XZ=0.0
-            BOXSIZE_YZ=0.0
-        fi
-        BOXSIZE_MINX=0.0
-        BOXSIZE_MINY=0.0
-        BOXSIZE_MINZ=0.0
-        BOXSIZE_MAXX=$BOXSIZE_X
-        BOXSIZE_MAXY=$BOXSIZE_Y
-        BOXSIZE_MAXZ=$BOXSIZE_Z
-
-    elif [ "$A" == "-atomstyle" ] || [ "$A" == "-atom-style" ] || [ "$A" == "-atom_style" ]; then
-        if [ "$i" -eq "$ARGC" ]; then
-            echo "$SYNTAX_MSG" >&2
-            exit 7
-        fi
-        i=$((i+1))
-        eval A=\${ARGV${i}}
-        if [ -z "$A" ]; then
-            echo "$SYNTAX_MSG" >&2
-            echo "-----------------------" >&2
-            echo "" >&2
-            echo "Error: The \"-atomstyle\" argument should be followed by an atom style." >&2
-            echo "       (See the \"atom_style\" command in the LAMMPS documentation.\n" >&2
-            echo "        Note: hybrid atom styles are allowed but should be enclosed in quotes.)\n" >&2
-            exit 8
-        fi
-
-        #echo "  (atom_style=\"$A\")" >&2
-        #echo "" >&2
-
-        ATOM_STYLE="-atomstyle \"$A\""
-
-        # (minor detail: $ATOM_STYLE should also be appended to TTREE_ARGS)
-        if [ -z "$TTREE_ARGS" ]; then
-            TTREE_ARGS="$ATOM_STYLE"
-        else
-            TTREE_ARGS="${TTREE_ARGS} $ATOM_STYLE"
-        fi
-
-
-    #else:  If the arguments are not understood in this script, then
-    #       pass them on to "lttree.py"
-    else
-        if [ -z "$TTREE_ARGS" ]; then
-            TTREE_ARGS="\"$A\""
-        else
-            TTREE_ARGS="${TTREE_ARGS} \"$A\""
-        fi
-
-        # Check to see if this string ($A) ends in .lt or .LT
-        # If so, then set the base name of the output files
-        # to equal the base name of the .LT file being read.
-        # (Being careful here.
-        #  Sometimes the last argument is not the .lt or .LT file.
-        #  Sometimes that file appears earlier in the argument list.
-        #  I want to supply a default value.)
-        #
-        #   Note, in bash you can use: 
-        # if [ "${LAST_ARG/%.lt/}" -neq "$LAST_ARG" ]; then
-        #     OUT_FILE_BASE="${LAST_ARG/%.lt/}"
-        # But in the original bourn shell (sh), this does not work. 
-        # Instead we use a hack involving basename and dirname:
-
-        A_FIRSTCHAR="$(echo $A| cut -c 1)"
-
-        if [ "$A_FIRSTCHAR" != "-" ]; then
-            DN=`dirname "$A"`
-            if [ "$DN" == "." ]; then
-                DN=""
-            else
-                DN="${DN}/"
-            fi
-
-            BN=`basename "$A" .lt`
-            if [ "${DN}${BN}" != "$A" ]; then
-                OUT_FILE_BASE="$BN"
-            else
-                BN=`basename "$A" .LT`
-                if [ "${DN}${BN}" != "$A" ]; then
-                    OUT_FILE_BASE="$BN"
-                fi
-            fi
-        fi
-    fi
-done
-
-
-
-
-OUT_FILE_INPUT_SCRIPT="${OUT_FILE_BASE}.in"
-OUT_FILE_INIT="${OUT_FILE_BASE}.in.init"
-OUT_FILE_SETTINGS="${OUT_FILE_BASE}.in.settings"
-OUT_FILE_DATA="${OUT_FILE_BASE}.data"
-OUT_FILE_COORDS="${OUT_FILE_BASE}.in.coords"
-
-rm -f "$OUT_FILE_INPUT_SCRIPT" "$OUT_FILE_INIT" "$OUT_FILE_SETTINGS" "$OUT_FILE_DATA" "$OUT_FILE_COORDS"
-
-
-
-
-
-# --------------------------------------------------------------------
-# --- Now run ttree/lttree to generate the file fragments we need. ---
-# ------  (Afterwards, we will paste these fragments together.)  -----
-# --------------------------------------------------------------------
-
-
-
-
-
-# If checking is not disabled, then first check for common spelling errors.
-
-if [ -n "$LTTREE_CHECK_COMMAND" ]; then
-    if ! eval $LTTREE_CHECK_COMMAND $TTREE_ARGS; then
-        exit 1
-    fi
-fi
-
-
-#   --- Run ttree. ---
-#
-# 3, 2, 1, ...
-
-if ! eval $LTTREE_COMMAND $TTREE_ARGS; then
-    exit 2
-fi
-
-# !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-# > Traceback (most recent call last):
-# >   File "./lttree.py", line...
-#            .-.
-#           (0.0)
-#         '=.|m|.='
-#         .='`"``=.
-#
-# Hopefully this does not happen.
-# !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
-echo "" >&2
-
-if [ -s "${data_atoms}" ]; then
-    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/remove_duplicate_atoms.py" \
-                                   < "${data_atoms}" \
-                                   > "${data_atoms}.tmp"; then
-        ERR_INTERNAL
-    fi
-    mv -f "${data_atoms}.tmp" "${data_atoms}"
-    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/remove_duplicate_atoms.py" \
-                                   < "${data_atoms}.template" \
-                                   > "${data_atoms}.tmp"; then
-        ERR_INTERNAL
-    fi
-    mv -f "${data_atoms}.tmp" "${data_atoms}.template"
-
-    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/renumber_DATA_first_column.py" \
-                                       < "${data_atoms}" \
-                                       > "${data_atoms}.tmp"; then
-        ERR_INTERNAL
-    fi
-    mv -f "${data_atoms}.tmp" "${data_atoms}"
-else
-    echo "Error: There are no atoms in your system." >&2
-    echo "" >&2
-    echo "        Make sure that the object(s) you created are indeed molecules." >&2
-    echo "        (Molecule objects must contain at least one" >&2
-    echo "         write(\"${data_atoms}\") command.)" >&2
-    echo "" >&2
-    echo "       (This error often occurs if you instantiated an object" >&2
-    echo "        which you thought was a molecule, but it is actually" >&2
-    echo "        only a namespace, a force-field name or category" >&2
-    echo "        containing the definitions of other molecules.)" >&2
-    echo "" >&2
-    exit 200
-fi
-
-
-
-
-
-# ---------------- Interactions By Type -----------------
-# At the time of writing, bonded-interactions-by-atom-type were not
-# understood by LAMMPS.  These features require auxilliary python scripts.
-# These data sections must be processed before everything else (because
-# they effect the other data sections, and the ttree_assignments.txt file.)
-# -------------------------------------------------------
-
-if [ -s "${data_bond_list}.template" ]; then
-
-    if [ ! -s "$data_bonds_by_type" ]; then
-        echo "Error: You have a \"Data Bond List\", section somewhere\n"
-        echo "       without a \"Data Bonds By Type\" section to support it.\n"
-        echo "       (Did you mean to use \"Data Bonds\" instead?)\n"
-        echo "Details:"
-        echo "       Unlike the \"Data Bonds\" section, the \"Data Bond List\" section\n"
-        echo "       allows the user to omit the bond types.  Instead moltemplate attempts\n"
-        echo "       to infer the type of bond by considering the pair of atom types.\n"
-        echo "       However you must define a \"Data Bonds By Type\" section\n"
-        echo "       to make this feature work (or use \"Data Bonds\" instead).\n"
-
-        exit 15
-    fi
-    echo "Looking up bond types according to atom type" >&2
-    #-- Generate a file containing bondid bondtype atomid1 atomid2 --
-    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/bonds_by_type.py" \
-            -atoms "${data_atoms}.template" \
-            -bond-list "${data_bond_list}.template" \
-            -bondsbytype "${data_bonds_by_type}.template" \
-            -prefix '$/bond:bytype' > gen_Bonds.template.tmp; then
-        exit 4
-    #WARNING: DO NOT REPLACE THIS WITH
-    #if ! $NBODY_COMMAND ...<-this sometimes causes a shell quotes-related error
-    fi
-
-    # ---- cleanup: ----
-    # ---- Create or re-build the "${data_bonds}.template" file ----
-    # Instert these lines into the "${data_bonds}.template" file which includes
-    # the newly generated interactions. (Note: these are in .template format)
-
-    cp gen_Bonds.template.tmp new_Bonds.template.tmp
-    if [ -s "${data_bonds}.template" ]; then
-        # Then append existing "Bonds" to the end of the generated interactions
-        # (Hopefully this way they will override those interactions.)
-        cat "${data_bonds}.template" >> new_Bonds.template.tmp 
-    fi
-    mv -f new_Bonds.template.tmp "${data_bonds}.template"
-
-
-
-    #  ------  THE NEXT STEP IS NOT CURRENTLY NEEDED ------
-    # All of the $bond variables have already been created, they just lack types
-    # However we will need to do this if the user wants to omits the bond-ids.
-    # In case I plan to allow the user to omit bond-ids, I leave this code here.
-    #
-    #echo "(Repairing ttree_assignments.txt file after bonds added.)" >&2
-    #
-    ## ---- Repair the ttree_assignments.txt file ----
-    ## The next 2 lines extract the variable names from data_new.template.tmp
-    ## and instert them into the appropriate place in ttree_assignments.txt 
-    ## (renumbering the relevant variable-assignments to avoid clashes).
-    #if ! $PYTHON_COMMAND "${SCRIPT_DIR}/nbody_fix_ttree_assignments.py" \
-    #      '/bond' gen_Bonds.template.tmp \
-    #      < ttree_assignments.txt \
-    #      > ttree_assignments.tmp; then
-    #    exit 5
-    #fi
-    #
-    #echo "(Rendering ttree_assignments.tmp file after bonds added.)" >&2
-    #mv -f ttree_assignments.tmp ttree_assignments.txt
-    #  ----------------------------------------------------
-
-
-
-    # ---- Re-build (render) the "$data_bonds" file ----
-    # Now substitute these variable values (assignments) into the variable 
-    # names present in the .template file.  (We want to convert the file from 
-    # a .template format into an ordinary (numeric) LAMMPS data-section format.)
-
-    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/ttree_render.py" \
-           ttree_assignments.txt \
-           < "${data_bonds}.template" \
-           > "$data_bonds"; then
-        exit 6
-    fi
-
-    echo "" >&2
-
-    rm -f gen_Bonds.template.tmp new_Bonds.template.tmp 
-fi
-
-
-if [ -s "$data_angles_by_type" ]; then
-    echo "Generating 3-body angle interactions by atom/bond type" >&2
-    #-- Generate a file containing the list of interactions on separate lines --
-    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/nbody_by_type.py" \
-            -subgraph nbody_Angles.py \
-            -section "Angles" \
-            -sectionbytype "Angles By Type" \
-            -atoms "${data_atoms}.template" \
-            -bonds "${data_bonds}.template" \
-            -nbodybytype "${data_angles_by_type}.template" \
-            -prefix '$/angle:bytype' > gen_Angles.template.tmp; then
-        exit 4
-    #WARNING: DO NOT REPLACE THIS WITH
-    #if ! $NBODY_COMMAND ...<-this sometimes causes a shell quotes-related error
-    fi
-
-    # ---- cleanup: ----
-    # ---- Re-build the "${data_angles}.template" file ----
-    # Instert these lines into the "${data_angles}.template" file which includes
-    # the newly generated interactions. (Note: these are in .template format)
-
-    cp gen_Angles.template.tmp new_Angles.template.tmp
-    if [ -s "${data_angles}.template" ]; then
-        # Then append existing "Angles" to the end of the generated interactions
-        # (Hopefully this way they will override those interactions.)
-        cat "${data_angles}.template" >> new_Angles.template.tmp 
-    fi
-    mv -f new_Angles.template.tmp "${data_angles}.template"
-
-    echo "(Repairing ttree_assignments.txt file after angles added.)" >&2
-
-    # ---- Repair the ttree_assignments.txt file ----
-    # The next 2 lines extract the variable names from data_new.template.tmp
-    # and instert them into the appropriate place in ttree_assignments.txt 
-    # (renumbering the relevant variable-assignments to avoid clashes).
-    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/nbody_fix_ttree_assignments.py" \
-          '/angle' gen_Angles.template.tmp \
-          < ttree_assignments.txt \
-          > ttree_assignments.tmp; then
-        exit 5
-    fi
-
-    echo "(Rendering ttree_assignments.tmp file after angles added.)" >&2
-
-    # ---- Re-build (render) the "$data_angles" file ----
-    # Now substitute these variable values (assignments) into the variable 
-    # names present in the .template file.  (We want to convert the file from 
-    # a .template format into an ordinary (numeric) LAMMPS data-section format.)
-    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/ttree_render.py" \
-           ttree_assignments.tmp \
-           < "${data_angles}.template" \
-           > "$data_angles"; then
-        exit 6
-    fi
-    echo "" >&2
-
-    mv -f ttree_assignments.tmp ttree_assignments.txt
-    rm -f gen_Angles.template.tmp new_Angles.template.tmp 
-fi
-
-
-
-
-if [ -s "$data_dihedrals_by_type" ]; then
-    echo "Generating 4-body dihedral interactions by atom/bond type" >&2
-    #-- Generate a file containing the list of interactions on separate lines --
-    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/nbody_by_type.py" \
-            -subgraph nbody_Dihedrals.py \
-            -section "Dihedrals" \
-            -sectionbytype "Dihedrals By Type" \
-            -atoms "${data_atoms}.template" \
-            -bonds "${data_bonds}.template" \
-            -nbodybytype "${data_dihedrals_by_type}.template" \
-            -prefix '$/dihedral:bytype' > gen_Dihedrals.template.tmp; then
-        exit 4
-    #WARNING: DO NOT REPLACE THIS WITH
-    #if ! $NBODY_COMMAND ...<-this sometimes causes a shell quotes-related error
-    fi
-
-    # ---- cleanup: ----
-    # ---- Re-build the "${data_dihedrals}.template" file ----
-    # Instert these lines into the "${data_dihedrals}.template" file which includes
-    # the newly generated interactions. (Note: these are in .template format)
-
-    cp gen_Dihedrals.template.tmp new_Dihedrals.template.tmp
-    if [ -s "${data_dihedrals}.template" ]; then
-        # Then append existing "Dihedrals" to the end of the generated interactions
-        # (Hopefully this way they will override those interactions.)
-        cat "${data_dihedrals}.template" >> new_Dihedrals.template.tmp 
-    fi
-    mv -f new_Dihedrals.template.tmp "${data_dihedrals}.template"
-
-    echo "(Repairing ttree_assignments.txt file after dihedrals added.)" >&2
-
-    # ---- Repair the ttree_assignments.txt file ----
-    # The next 2 lines extract the variable names from data_new.template.tmp
-    # and instert them into the appropriate place in ttree_assignments.txt 
-    # (renumbering the relevant variable-assignments to avoid clashes).
-    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/nbody_fix_ttree_assignments.py" \
-          '/dihedral' gen_Dihedrals.template.tmp \
-          < ttree_assignments.txt \
-          > ttree_assignments.tmp; then
-        exit 5
-    fi
-
-    echo "(Rendering ttree_assignments.tmp file after dihedrals added.)" >&2
-
-    # ---- Re-build (render) the "$data_dihedrals" file ----
-    # Now substitute these variable values (assignments) into the variable 
-    # names present in the .template file.  (We want to convert the file from 
-    # a .template format into an ordinary (numeric) LAMMPS data-section format.)
-    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/ttree_render.py" \
-           ttree_assignments.tmp \
-           < "${data_dihedrals}.template" \
-           > "$data_dihedrals"; then
-        exit 6
-    fi
-    echo "" >&2
-
-    mv -f ttree_assignments.tmp ttree_assignments.txt
-    rm -f gen_Dihedrals.template.tmp new_Dihedrals.template.tmp 
-fi
-
-
-
-if [ -s "$data_impropers_by_type" ]; then
-    echo "Generating 4-body improper interactions by atom/bond type" >&2
-    #-- Generate a file containing the list of interactions on separate lines --
-    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/nbody_by_type.py" \
-            -subgraph nbody_Impropers.py \
-            -section "Impropers" \
-            -sectionbytype "Impropers By Type" \
-            -atoms "${data_atoms}.template" \
-            -bonds "${data_bonds}.template" \
-            -nbodybytype "${data_impropers_by_type}.template" \
-            -prefix '$/improper:bytype' > gen_Impropers.template.tmp; then
-        exit 4
-    #WARNING: DO NOT REPLACE THIS WITH
-    #if ! $NBODY_COMMAND ...<-this sometimes causes a shell quotes-related error
-    fi
-
-    # ---- cleanup: ----
-    # ---- Re-build the "${data_impropers}.template" file ----
-    # Instert these lines into the "${data_impropers}.template" file which includes
-    # the newly generated interactions. (Note: these are in .template format)
-
-    cp gen_Impropers.template.tmp new_Impropers.template.tmp
-    if [ -s "${data_impropers}.template" ]; then
-        # Then append existing "Impropers" to the end of the generated interactions
-        # (Hopefully this way they will override those interactions.)
-        cat "${data_impropers}.template" >> new_Impropers.template.tmp 
-    fi
-    mv -f new_Impropers.template.tmp "${data_impropers}.template"
-
-    echo "(Repairing ttree_assignments.txt file after impropers added.)" >&2
-
-    # ---- Repair the ttree_assignments.txt file ----
-    # The next 2 lines extract the variable names from data_new.template.tmp
-    # and instert them into the appropriate place in ttree_assignments.txt 
-    # (renumbering the relevant variable-assignments to avoid clashes).
-    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/nbody_fix_ttree_assignments.py" \
-          '/improper' gen_Impropers.template.tmp \
-          < ttree_assignments.txt \
-          > ttree_assignments.tmp; then
-        exit 5
-    fi
-
-    echo "(Rendering ttree_assignments.tmp file after impropers added.)" >&2
-
-    # ---- Re-build (render) the "$data_impropers" file ----
-    # Now substitute these variable values (assignments) into the variable 
-    # names present in the .template file.  (We want to convert the file from 
-    # a .template format into an ordinary (numeric) LAMMPS data-section format.)
-    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/ttree_render.py" \
-           ttree_assignments.tmp \
-           < "${data_impropers}.template" \
-           > "$data_impropers"; then
-        exit 6
-    fi
-    echo "" >&2
-
-    mv -f ttree_assignments.tmp ttree_assignments.txt
-    rm -f gen_Impropers.template.tmp new_Impropers.template.tmp 
-fi
-
-
-
-
-if [ -n "$LTTREE_POSTPROCESS_COMMAND" ]; then
-    echo "" >&2
-    if ! eval $LTTREE_POSTPROCESS_COMMAND $TTREE_ARGS; then
-        exit 3
-    fi
-    echo "" >&2
-fi
-
-
-# -------------------------------------------------------
-# If present, then remove duplicate bonds, angles, dihedrals, and impropers
-# (unless overridden by the user).
-# -------------------------------------------------------
-
-
-if [ -s "${data_masses}" ]; then
-    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/remove_duplicate_atoms.py" \
-                                   < "${data_masses}" \
-                                   > "${data_masses}.tmp"; then
-        ERR_INTERNAL
-    fi
-    mv -f "${data_masses}.tmp" "${data_masses}" 
-fi
-
-
-if [ -s "${data_bonds}" ]; then
-    if [ ! -z $REMOVE_DUPLICATE_BONDS ]; then
-        if ! $PYTHON_COMMAND "${SCRIPT_DIR}/nbody_reorder_atoms.py" \
-                             Bonds \
-                             < "${data_bonds}" \
-                             > "${data_bonds}.tmp"; then
-            ERR_INTERNAL
-        fi
-        cp -f "${data_bonds}.tmp" "${data_bonds}"
-        if ! $PYTHON_COMMAND "${SCRIPT_DIR}/remove_duplicates_nbody.py" 2 \
-                             < "${data_bonds}" \
-                             > "${data_bonds}.tmp"; then
-            ERR_INTERNAL
-        fi
-        mv "${data_bonds}.tmp" "${data_bonds}"
-        if ! $PYTHON_COMMAND "${SCRIPT_DIR}/remove_duplicates_nbody.py" 2 \
-                             < "${data_bonds}.template" \
-                             > "${data_bonds}.tmp"; then
-            ERR_INTERNAL
-        fi
-        mv "${data_bonds}.tmp" "${data_bonds}.template"
-    fi
-    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/renumber_DATA_first_column.py" \
-                         < "${data_bonds}" \
-                         > "${data_bonds}.tmp"; then
-        ERR_INTERNAL
-    fi
-    mv -f "${data_bonds}.tmp" "${data_bonds}"
-fi
-
-
-
-
-if [ -s "${data_angles}" ]; then
-    if [ ! -z $REMOVE_DUPLICATE_ANGLES ]; then
-        if ! $PYTHON_COMMAND "${SCRIPT_DIR}/nbody_reorder_atoms.py" \
-                             Angles \
-                             < "${data_angles}" \
-                             > "${data_angles}.tmp"; then
-            ERR_INTERNAL
-        fi
-        cp -f "${data_angles}.tmp" "${data_angles}"
-        if ! $PYTHON_COMMAND "${SCRIPT_DIR}/remove_duplicates_nbody.py" 3 \
-                             < "${data_angles}" \
-                             > "${data_angles}.tmp"; then
-            ERR_INTERNAL
-        fi
-        mv "${data_angles}.tmp" "${data_angles}"
-        if ! $PYTHON_COMMAND "${SCRIPT_DIR}/remove_duplicates_nbody.py" 3 \
-                             < "${data_angles}.template" \
-                             > "${data_angles}.tmp"; then
-            ERR_INTERNAL
-        fi
-        mv "${data_angles}.tmp" "${data_angles}".template
-    fi
-    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/renumber_DATA_first_column.py" \
-                         < "${data_angles}" \
-                         > "${data_angles}.tmp"; then
-        ERR_INTERNAL
-    fi
-    mv -f "${data_angles}.tmp" "${data_angles}"
-fi
-
-
-if [ -s "${data_dihedrals}" ]; then
-    if [ ! -z $REMOVE_DUPLICATE_DIHEDRALS ]; then
-        if ! $PYTHON_COMMAND "${SCRIPT_DIR}/nbody_reorder_atoms.py" \
-                             Dihedrals \
-                             < "${data_dihedrals}" \
-                             > "${data_dihedrals}.tmp"; then
-            ERR_INTERNAL
-        fi
-        cp -f "${data_dihedrals}.tmp" "${data_dihedrals}"
-        if ! $PYTHON_COMMAND "${SCRIPT_DIR}/remove_duplicates_nbody.py" 4 \
-                             < "${data_dihedrals}" \
-                             > "${data_dihedrals}.tmp"; then
-            ERR_INTERNAL
-        fi
-        mv "${data_dihedrals}.tmp" "${data_dihedrals}"
-        if ! $PYTHON_COMMAND "${SCRIPT_DIR}/remove_duplicates_nbody.py" 4 \
-                             < "${data_dihedrals}.template" \
-                             > "${data_dihedrals}.tmp"; then
-            ERR_INTERNAL
-        fi
-        mv "${data_dihedrals}.tmp" "${data_dihedrals}.template"
-    fi
-    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/renumber_DATA_first_column.py" \
-                         < "${data_dihedrals}" \
-                         > "${data_dihedrals}.tmp"; then
-        ERR_INTERNAL
-    fi
-    mv -f "${data_dihedrals}.tmp" "${data_dihedrals}"
-fi
-
-
-if [ -s "${data_impropers}" ]; then
-    if [ ! -z $REMOVE_DUPLICATE_IMPROPERS ]; then
-        if ! $PYTHON_COMMAND "${SCRIPT_DIR}/nbody_reorder_atoms.py" \
-                             Impropers \
-                             < "${data_impropers}" \
-                             > "${data_impropers}.tmp"; then
-            ERR_INTERNAL
-        fi
-        cp -f "${data_impropers}.tmp" "${data_impropers}"
-        if ! $PYTHON_COMMAND "${SCRIPT_DIR}/remove_duplicates_nbody.py" 4 \
-                             < "${data_impropers}" \
-                             > "${data_impropers}.tmp"; then
-            ERR_INTERNAL
-        fi
-        mv "${data_impropers}.tmp" "${data_impropers}"
-        if ! $PYTHON_COMMAND "${SCRIPT_DIR}/remove_duplicates_nbody.py" 4 \
-                             < "${data_impropers}.template" \
-                             > "${data_impropers}.tmp"; then
-            ERR_INTERNAL
-        fi
-        mv "${data_impropers}.tmp" "${data_impropers}.template"
-    fi
-    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/renumber_DATA_first_column.py" \
-                         < "${data_impropers}" \
-                         > "${data_impropers}.tmp"; then
-        ERR_INTERNAL
-    fi
-    mv -f "${data_impropers}.tmp" "${data_impropers}"
-fi
-
-
-# -------------------------------------------------------
-
-
-NATOMTYPES=`awk '/^@\/atom:/{n++}END{print n}' < ttree_assignments.txt`
-NBONDTYPES=`awk '/^@\/bond:/{n++}END{print n}' < ttree_assignments.txt`
-NANGLETYPES=`awk '/^@\/angle:/{n++}END{print n}' < ttree_assignments.txt`
-NDIHEDRALTYPES=`awk '/^@\/dihedral:/{n++}END{print n}' < ttree_assignments.txt`
-NIMPROPERTYPES=`awk '/^@\/improper:/{n++}END{print n}' < ttree_assignments.txt`
-
-#NATOMS=`awk '/^\$\/atom:/{n++}END{print n}' < ttree_assignments.txt`
-#NBONDS=`awk '/^\$\/bond:/{n++}END{print n}' < ttree_assignments.txt`
-#NANGLES=`awk '/^\$\/angle:/{n++}END{print n}' < ttree_assignments.txt`
-#NDIHEDRALS=`awk '/^\$\/dihedral:/{n++}END{print n}' < ttree_assignments.txt`
-#NIMPROPERS=`awk '/^\$\/improper:/{n++}END{print n}' < ttree_assignments.txt`
-
-NATOMS="0"
-NBONDS="0"
-NANGLES="0"
-NDIHEDRALS="0"
-NIMPROPERS="0"
-
-if [ -s "${data_atoms}" ]; then 
-  NATOMS=`awk 'END{print NR}' < "${data_atoms}"`
-fi
-if [ -s "${data_bonds}" ]; then 
-  NBONDS=`awk 'END{print NR}' < "${data_bonds}"`
-fi
-if [ -s "${data_angles}" ]; then 
-  NANGLES=`awk 'END{print NR}' < "${data_angles}"`
-fi
-if [ -s "${data_dihedrals}" ]; then 
-  NDIHEDRALS=`awk 'END{print NR}' < "${data_dihedrals}"`
-fi
-if [ -s "${data_impropers}" ]; then 
-  NIMPROPERS=`awk 'END{print NR}' < "${data_impropers}"`
-fi
-
-
-
-rm -f "$OUT_FILE_DATA"
-
-
-echo "LAMMPS Description" > "$OUT_FILE_DATA"
-echo "" >> "$OUT_FILE_DATA"
-echo "     $NATOMS  atoms" >> "$OUT_FILE_DATA"
-if [ -n "$NBONDS" ]; then
-    echo "     $NBONDS  bonds" >> "$OUT_FILE_DATA"
-fi
-if [ -n "$NANGLES" ]; then
-    echo "     $NANGLES  angles" >> "$OUT_FILE_DATA"
-fi
-if [ -n "$NDIHEDRALS" ]; then
-    echo "     $NDIHEDRALS  dihedrals" >> "$OUT_FILE_DATA"
-fi
-if [ -n "$NIMPROPERS" ]; then
-    echo "     $NIMPROPERS  impropers" >> "$OUT_FILE_DATA"
-fi
-
-echo "" >> "$OUT_FILE_DATA"
-echo "     $NATOMTYPES  atom types" >> "$OUT_FILE_DATA"
-
-if [ -n "$NBONDTYPES" ]; then
-    echo "     $NBONDTYPES  bond types" >> "$OUT_FILE_DATA"
-fi
-if [ -n "$NANGLETYPES" ]; then
-    echo "     $NANGLETYPES  angle types" >> "$OUT_FILE_DATA"
-fi
-if [ -n "$NDIHEDRALTYPES" ]; then
-    echo "     $NDIHEDRALTYPES  dihedral types" >> "$OUT_FILE_DATA"
-fi
-if [ -n "$NIMPROPERTYPES" ]; then
-    echo "     $NIMPROPERTYPES  improper types" >> "$OUT_FILE_DATA"
-fi
-echo "" >> "$OUT_FILE_DATA"
-
-
-# --- PERIODIC BOUNDARY CONDITIONS ---
-
-# Note: If there is a "$data_boundary" file present, it overrides any settings
-#       which may have been stored in a pdb file or other external file.
-
-if [ -s "$data_pbc" ] && [ ! -s "$data_boundary" ]; then
-    mv -f "$data_pbc" "$data_boundary"
-    echo "WARNING: write_once(\"$data_pbc\") is depreciated" >&2
-    echo "     Use write_once(\"$data_boundary\") instead" >&2
-fi
-
-if [ -s "$data_boundary" ]; then
-    # Copy the boundary conditions from the "$data_boundary" file.
-    # Don't assume there is only one line containing "xlo xhi", for example.
-    # It's possible the user wrote the boundary conditions multiple times.
-    # As always, the most recent setting overrides the earlier settings.
-    BOXSIZE_MINX=`awk '{if ($3=="xlo") {xlo=$1}} END{print xlo}' < "$data_boundary"`
-    BOXSIZE_MAXX=`awk '{if ($4=="xhi") {xhi=$2}} END{print xhi}' < "$data_boundary"`
-
-    BOXSIZE_MINY=`awk '{if ($3=="ylo") {ylo=$1}} END{print ylo}' < "$data_boundary"`
-    BOXSIZE_MAXY=`awk '{if ($4=="yhi") {yhi=$2}} END{print yhi}' < "$data_boundary"`
-
-    BOXSIZE_MINZ=`awk '{if ($3=="zlo") {zlo=$1}} END{print zlo}' < "$data_boundary"`
-    BOXSIZE_MAXZ=`awk '{if ($4=="zhi") {zhi=$2}} END{print zhi}' < "$data_boundary"`
-
-    if [ -z "$BOXSIZE_MINX" ] || [ -z "$BOXSIZE_MAXX" ]; then
-        echo "Error: Problem with box boundary format (\"xlo xhi\") in \"$data_boundary\"" >&2
-        exit 12
-    fi
-    if [ -z "$BOXSIZE_MINY" ] || [ -z "$BOXSIZE_MAXY" ]; then
-        echo "Error: Problem with box boundary format (\"ylo yhi\") in \"$data_boundary\"" >&2
-        exit 12
-    fi
-    if [ -z "$BOXSIZE_MINZ" ] || [ -z "$BOXSIZE_MAXZ" ]; then
-        echo "Error: Problem with box boundary format (\"zlo zhi\") in \"$data_boundary\"" >&2
-        exit 12
-    fi
-
-    BOXSIZE_XY=`awk '{if ($4=="xy") {xy=$1}} END{print xy}' < "$data_boundary"`
-    BOXSIZE_XZ=`awk '{if ($5=="xz") {xz=$2}} END{print xz}' < "$data_boundary"`
-    BOXSIZE_YZ=`awk '{if ($6=="yz") {yz=$3}} END{print yz}' < "$data_boundary"`
-
-    if [ -n "$BOXSIZE_XY" ] || [ -n "$BOXSIZE_XZ" ] || [ -n "$BOXSIZE_YZ" ]; then
-        if [ -n "$BOXSIZE_XY" ] && [ -n "$BOXSIZE_XZ" ] && [ -n "$BOXSIZE_YZ" ]; then
-            #echo "triclinic_parameters: XY XZ YZ = $BOXSIZE_XY $BOXSIZE_XZ $BOXSIZE_YZ" >&2
-            TRICLINIC="True"
-        else
-            echo "Error: Problem with triclinic format (\"xy xz yz\") in \"$data_boundary\"" >&2
-            exit 13
-        fi
-    fi
-fi
-
-
-
-
-if [ -z "$BOXSIZE_MINX" ] || [ -z "$BOXSIZE_MAXX" ] || [ -z "$BOXSIZE_MINY" ] || [ -z "$BOXSIZE_MAXY" ] || [ -z "$BOXSIZE_MINZ" ] || [ -z "$BOXSIZE_MAXZ" ]; then
-    echo "Periodic boundary conditions unspecified. Attempting to generate automatically." >&2
-
-    # By default, disable triclinic
-    BOXSIZE_XY=""
-    BOXSIZE_XZ=""
-    BOXSIZE_YZ=""
-    TRICLINIC=""
-
-    if [ -s "$tmp_atom_coords" ]; then
-        # Estimate the minimimum, maximum x,y,z values
-        # from the coordinate data.
-
-        MINMAX_BOUNDS=`awk 'BEGIN{first=1}{if (NF>=3){x=$1; y=$2; z=$3; if (first) {first=0; xmin=x; xmax=x; ymin=y; ymax=y; zmin=z; zmax=z;} else {if (x<xmin) xmin=x; if (x>xmax) xmax=x; if (y<ymin) ymin=y; if (y>ymax) ymax=y; if (z<zmin) zmin=z; if (z>zmax) zmax=z;}}} END{print xmin" "xmax" "ymin" "ymax" "zmin" "zmax;}' < "$tmp_atom_coords"`
-
-        # ...and add a narrow margin (10%) around the boundaries:
-        BOXSIZE_MINX=`echo $MINMAX_BOUNDS | awk "{margin=0.1; width=$2-$1; print $1-0.5*margin*width}"`
-        BOXSIZE_MAXX=`echo $MINMAX_BOUNDS | awk "{margin=0.1; width=$2-$1; print $2+0.5*margin*width}"`
-        BOXSIZE_MINY=`echo $MINMAX_BOUNDS | awk "{margin=0.1; width=$4-$3; print $3-0.5*margin*width}"`
-        BOXSIZE_MAXY=`echo $MINMAX_BOUNDS | awk "{margin=0.1; width=$4-$3; print $4+0.5*margin*width}"`
-        BOXSIZE_MINZ=`echo $MINMAX_BOUNDS | awk "{margin=0.1; width=$6-$5; print $5-0.5*margin*width}"`
-        BOXSIZE_MAXZ=`echo $MINMAX_BOUNDS | awk "{margin=0.1; width=$6-$5; print $6+0.5*margin*width}"`
-    else
-        # By default, choose some reasonably large box:
-        BOXSIZE_MINX="-100.0"
-        BOXSIZE_MAXX="100.0"
-        BOXSIZE_MINY="-100.0"
-        BOXSIZE_MAXY="100.0"
-        BOXSIZE_MINZ="-100.0"
-        BOXSIZE_MAXZ="100.0"
-        # ...and print message scolding the user for being lazy
-        echo "----------------------------------------------------------------------" >&2
-        echo "---- WARNING: Unable to determine periodic boundary conditions.   ----" >&2
-        echo "----           (A default cube of volume=(200.0)^3 was used.      ----" >&2
-        echo "----               This is probably not what you want!)           ----" >&2
-        echo "---- It is recommended that you specify your periodic boundary    ----" >&2
-        echo "---- by adding a write_once(\"Boundary\") command to your .lt file. ----" >&2
-        echo "---- For example:                                                 ----" >&2
-        #echo "----------------------------------------------------------------------" >&2
-        echo "----                                                              ----" >&2
-        echo "----   write_once(\"Boundary\") {                                   ----" >&2
-        echo "----     2.51  46.79 xlo xhi                                      ----" >&2
-        echo "----     -4.38 35.824 ylo yhi                                     ----" >&2
-        echo "----     0.3601 42.95 zlo zhi                                     ----" >&2
-        echo "----   }                                                          ----" >&2
-        echo "----------------------------------------------------------------------" >&2
-    fi
-fi
-
-
-
-
-if [ -z "$TRICLINIC" ]; then
-    echo "  $BOXSIZE_MINX $BOXSIZE_MAXX xlo xhi" >> "$OUT_FILE_DATA"
-    echo "  $BOXSIZE_MINY $BOXSIZE_MAXY ylo yhi" >> "$OUT_FILE_DATA"
-    echo "  $BOXSIZE_MINZ $BOXSIZE_MAXZ zlo zhi" >> "$OUT_FILE_DATA"
-else
-    echo "triclinic parameters: XY XZ YZ = $BOXSIZE_XY $BOXSIZE_XZ $BOXSIZE_YZ" >&2
-    echo "" >&2
-    # Otherwise, this is a triclinic (non orthoganal) crystal basis.
-    # LAMMPS represents triclinic symmetry using a different set of parameters
-    # (lx,ly,lz,xy,xz,yz) than the PDB file format (alpha,beta,gamma).
-    echo "  $BOXSIZE_MINX $BOXSIZE_MAXX xlo xhi" >> "$OUT_FILE_DATA"
-    echo "  $BOXSIZE_MINY $BOXSIZE_MAXY ylo yhi" >> "$OUT_FILE_DATA"
-    echo "  $BOXSIZE_MINZ $BOXSIZE_MAXZ zlo zhi" >> "$OUT_FILE_DATA"
-    #echo "  0.000000 $BOXSIZE_X xlo xhi" >> "$OUT_FILE_DATA"
-    #echo "  0.000000 $BOXSIZE_Y ylo yhi" >> "$OUT_FILE_DATA"
-    #echo "  0.000000 $BOXSIZE_Z zlo zhi" >> "$OUT_FILE_DATA"
-    echo "  $BOXSIZE_XY $BOXSIZE_XZ $BOXSIZE_YZ xy xz yz" >> "$OUT_FILE_DATA"
-    #echo "a,b,c,alpha,beta,gamma = $BOXSIZE_A,$BOXSIZE_B,$BOXSIZE_C,$ALPHA,$BETA,$GAMMA"
-fi
-echo "" >> "$OUT_FILE_DATA"
-
-
-
-
-if [ -s "$data_header" ]; then
-  cat "$data_header" >> "$OUT_FILE_DATA"
-  echo "" >> "$OUT_FILE_DATA"
-fi
-
-
-if [ -s "$data_masses" ]; then
-    echo "Masses" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_masses" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-else
-    echo "WARNING: missing file \"$data_masses\"" >&2
-fi
-
-
-if [ -s "$data_pair_coeffs" ]; then
-    echo "Pair Coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_pair_coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-else
-    if [ ! -s "$in_settings" ] || (! grep -q pair_coeff "$in_settings"); then
-        echo "WARNING: no pair coeffs have been set!" >&2
-    fi
-fi
-
-
-if [ -s "$data_bond_coeffs" ]; then
-    echo "Bond Coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_bond_coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-else
-    if [ -n "$NBONDTYPES" ] && ( [ ! -s "$in_settings" ] || (! grep -q bond_coeff "$in_settings") ); then
-        echo "WARNING: no bond coeff have been set!" >&2
-    fi
-fi
-
-
-if [ -s "$data_angle_coeffs" ]; then
-    echo "Angle Coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_angle_coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-else
-    if [ -n "$NANGLETYPES" ] && ( [ ! -s "$in_settings" ] || (! grep -q angle_coeff "$in_settings") ); then
-        echo "WARNING: no angle coeffs have been set!" >&2
-    fi
-fi
-
-if [ -s "$data_dihedral_coeffs" ]; then
-    echo "Dihedral Coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_dihedral_coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-else
-    if [ -n "$NDIHEDRALTYPES" ] && ( [ ! -s "$in_settings" ] || (! grep -q dihedral_coeff "$in_settings") ); then
-        echo "WARNING: no dihedral coeffs have been set!" >&2
-    fi
-fi
-
-if [ -s "$data_improper_coeffs" ]; then
-    echo "Improper Coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_improper_coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-else
-    if [ -n "$NIMPROPERTYPES" ] && ( [ ! -s "$in_settings" ] || (! grep -q improper_coeff "$in_settings") ); then
-        echo "WARNING: no improper coeffs have been set!" >&2
-    fi
-fi
-
-
-# data file sections specific to class2 force-fields:
-
-if [ -s "$data_bondbond_coeffs" ]; then
-    echo "BondBond Coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_bondbond_coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-fi
-
-if [ -s "$data_bondangle_coeffs" ]; then
-    echo "BondAngle Coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_bondangle_coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-fi
-
-if [ -s "$data_middlebondtorsion_coeffs" ]; then
-    echo "MiddleBondTorsion Coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_middlebondtorsion_coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-fi
-
-if [ -s "$data_endbondtorsion_coeffs" ]; then
-    echo "EndBondTorsion Coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_endbondtorsion_coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-fi
-
-if [ -s "$data_angletorsion_coeffs" ]; then
-    echo "AngleTorsion Coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_angletorsion_coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-fi
-
-if [ -s "$data_angleangletorsion_coeffs" ]; then
-    echo "AngleAngleTorsion Coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_angleangletorsion_coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-fi
-
-if [ -s "$data_bondbond13_coeffs" ]; then
-    echo "BondBond13 Coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_bondbond13_coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-fi
-
-if [ -s "$data_angleangle_coeffs" ]; then
-    echo "AngleAngle Coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_angleangle_coeffs" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-fi
-
-
-
-if [ -s "$data_atoms" ]; then
-    echo "Atoms" >> "$OUT_FILE_DATA"
-    if [ -s "$tmp_atom_coords" ]; then
-        echo "# (Note: x,y,z coordinates may overlap and can be modified later.)" >> "$OUT_FILE_DATA"
-    else
-        echo "" >> "$OUT_FILE_DATA"
-    fi
-    cat "$data_atoms" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-else
-    echo "WARNING: missing file \"$data_atoms\"" >&2
-fi
-
-if [ -s "$data_ellipsoids" ]; then
-    echo "Ellipsoids" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_ellipsoids" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-fi
-
-if [ -s "$data_triangles" ]; then
-    echo "Triangles" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_triangles" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-fi
-
-if [ -s "$data_lines" ]; then
-    echo "Lines" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_lines" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-fi
-
-if [ -s "$data_velocities" ]; then
-    echo "Velocities" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_velocities" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-#else
-#    echo "Velocities" >> "$OUT_FILE_DATA"
-#    echo "" >> "$OUT_FILE_DATA"
-#    awk '{print $1 " 0.0 0.0 0.0"}' < "$data_atoms" >> "$OUT_FILE_DATA"
-#    echo "" >> "$OUT_FILE_DATA"
-fi
-
-if [ -s "$data_bonds" ]; then
-    echo "Bonds" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_bonds" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-#else
-#    echo "WARNING: missing file \"$data_bonds\"" >&2
-fi
-
-
-
-if [ -s "$data_angles" ]; then
-    echo "Angles" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_angles" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-#else
-#    echo "WARNING: missing file \"$data_angles\"" >&2
-fi
-
-if [ -s "$data_dihedrals" ]; then
-    echo "Dihedrals" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_dihedrals" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-#else
-#    echo "WARNING: missing file \"$data_dihedrals\"" >&2
-fi
-
-if [ -s "$data_impropers" ]; then
-    echo "Impropers" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_impropers" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-#else
-#    echo "WARNING: missing file \"$data_impropers\"" >&2
-fi
-
-
-
-
-
-
-rm -f $OUT_FILE_INPUT_SCRIPT
-
-if [ -s "$in_init" ]; then
-    echo "" >> $OUT_FILE_INPUT_SCRIPT
-    cp -f "$in_init" $OUT_FILE_INIT
-    echo "" >> $OUT_FILE_INPUT_SCRIPT
-    echo "# ----------------- Init Section -----------------" >> $OUT_FILE_INPUT_SCRIPT
-    echo "" >> $OUT_FILE_INPUT_SCRIPT
-    echo "include \"$OUT_FILE_INIT\"" >> $OUT_FILE_INPUT_SCRIPT
-    #echo "# \"$in_init\" typically contains various styles, dimensions, and units:" >> $OUT_FILE_INPUT_SCRIPT
-    #echo "include \"$in_init\"" >> $OUT_FILE_INPUT_SCRIPT
-    #cat "$in_init" >> $OUT_FILE_INPUT_SCRIPT
-    echo "" >> $OUT_FILE_INPUT_SCRIPT
-fi
-
-
-echo "" >> $OUT_FILE_INPUT_SCRIPT
-echo "# ----------------- Atom Definition Section -----------------" >> $OUT_FILE_INPUT_SCRIPT
-echo "" >> $OUT_FILE_INPUT_SCRIPT
-echo "read_data \"$OUT_FILE_DATA\"" >> $OUT_FILE_INPUT_SCRIPT
-echo "" >> $OUT_FILE_INPUT_SCRIPT
-echo "# ----------------- Settings Section -----------------" >> $OUT_FILE_INPUT_SCRIPT
-echo "" >> $OUT_FILE_INPUT_SCRIPT
-
-
-if [ -s "$in_settings" ]; then
-    #echo "# \"$in_settings\" typically contains coeffs, fixes, groups & modify commands:" >> $OUT_FILE_INPUT_SCRIPT
-    #echo "include \"$in_settings\"" >> $OUT_FILE_INPUT_SCRIPT
-    #cat "$in_settings" >> $OUT_FILE_INPUT_SCRIPT
-    cp -f "$in_settings" $OUT_FILE_SETTINGS
-    echo "include \"$OUT_FILE_SETTINGS\"" >> $OUT_FILE_INPUT_SCRIPT
-    echo "" >> $OUT_FILE_INPUT_SCRIPT
-fi
-
-
-if [ -s "$tmp_atom_coords" ]; then
-
-    NATOMS=`awk '/^\\\$\/atom:/{n++}END{print n}' < ttree_assignments.txt`
-    NATOMCRDS=`awk '{if (NF>=3) natom+=1} END{print(natom)}' < "$tmp_atom_coords"`
-    if [ $NATOMS -ne $NATOMCRDS ]; then 
-        echo "Error: Number of atoms in coordinate file provided by user ($NATOMCRDS)" >&2
-        echo "does not match the number of atoms generated in ttree file ($NATOMS)" >&2
-        exit 14
-    fi
-
-    # Copy the coordinates in $tmp_atom_coords into $OUT_FILE_DATA
-    rm -f "$OUT_FILE_COORDS"
-    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/raw2data.py" $ATOM_STYLE "$OUT_FILE_DATA" < "$tmp_atom_coords" > "$OUT_FILE_COORDS"; then
-        ERR_INTERNAL
-    fi
-    mv -f "$OUT_FILE_COORDS" "$OUT_FILE_DATA"
-
-    # Previously, in earlier versions of moltemplate, we used to 
-    # create a new input script containing "set" commands which the
-    # user was supposed to tell LAMMPS to read using an "include" command.
-    # If for some reason, you want to go back to doing it that way, then
-    # uncomment the following 6 lines:
-    #
-    #rm -f "$OUT_FILE_COORDS"
-    #awk '{if (NF>=3) {natom++; print "set atom "natom"  x "$1"  y "$2"  z "$3"  image 0 0 0"}}' < "$tmp_atom_coords" >> "$OUT_FILE_COORDS"
-    #echo "# Load the atom coordinates:" >> $OUT_FILE_INPUT_SCRIPT
-    #echo "" >> $OUT_FILE_INPUT_SCRIPT
-    #echo "include \"$OUT_FILE_COORDS\"" >> $OUT_FILE_INPUT_SCRIPT
-    #echo "" >> $OUT_FILE_INPUT_SCRIPT
-
-else
-    rm -f "$OUT_FILE_COORDS"
-#    echo "Warning: (moltemplate.sh)" >&2
-#    echo "         Atomic coordinates were not supplied externally" >&2
-#    echo "         (for example using the \"-pdb\" or \"-xyz\" arguments)." >&2
-#    echo "         Hopefully you used rot(), trans() lttree commands to move" >&2
-#    echo "         molecules to non-overlapping positions." >&2
-fi
-
-
-
-# ############## CLEAN UP ################
-
-# A lot of files have been created along the way. 
-# However only a few of them are actually useful. 
-#
-# Optional: clean up some non-essential temporary 
-#           files created by running ttree
-# We move the non-essential files into a different directory
-# (but we don't delete them).
-
-if [ ! -d output_ttree ]; then
-    mkdir output_ttree
-fi
-
-
-
-
-# Move temporary files into the "output_ttree/" directory:
-OIFS=$IFS
-#IFS=$'\n'
-IFS="
-"
-for file in $MOLTEMPLATE_TEMP_FILES; do
-    #echo "file=\"$file\""
-    rm -f "output_ttree/$file" >/dev/null 2>&1 || true
-    if [ -e "$file" ]; then
-        #mv "$file" output_ttree/ >/dev/null 2>&1 || true
-        #dos2unix < "$file" > "output_ttree/$file"
-        tr -d '\r' < "$file" > "output_ttree/$file"
-        rm -f "$file" >/dev/null 2>&1 || true
-    fi
-done
-IFS=$OIFS
-
-
-
-
-
-
-# ############## DEAL WITH CUSTOM NON-STANDARD SECTIONS ################
-
-
-N_data_prefix=`expr length "$data_prefix"`
-ls "${data_prefix}"* 2> /dev/null | while read file_name; do
-    #If using bash:
-    #section_name="${file_name:$N_data_prefix}"
-    #If using sh:
-    section_name=`expr substr "$file_name" $(($N_data_prefix+1)) 1000000`
-    # Create a new section in the data file 
-    # matching the portion of the name of 
-    # the file after the data_prefix.
-    echo "" >> "$OUT_FILE_DATA"
-    echo "$section_name" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$file_name" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    mv -f "$file_name" output_ttree/
-done
-
-
-if [ -e "$data_prefix_no_space" ]; then
-    echo "" >> "$OUT_FILE_DATA"
-    cat "$data_prefix_no_space" >> "$OUT_FILE_DATA"
-    echo "" >> "$OUT_FILE_DATA"
-    mv -f "$data_prefix_no_space" output_ttree/
-fi
-
-
-
-if [ -e "$OUT_FILE_DATA" ]; then
-    mv -f "$OUT_FILE_DATA" "$OUT_FILE_DATA.tmp" >/dev/null 2>&1 || true
-    #dos2unix < "$OUT_FILE_DATA.tmp" > "$OUT_FILE_DATA"
-    tr -d '\r' < "$OUT_FILE_DATA.tmp" > "$OUT_FILE_DATA"
-    rm -f "$OUT_FILE_DATA.tmp" >/dev/null 2>&1 || true
-fi
-
-
-
-N_in_prefix=`expr length "$in_prefix"`
-ls "${in_prefix}"* 2> /dev/null | while read file_name; do
-    #If using bash:
-    #section_name="${file_name:$N_in_prefix}"
-    #If using sh:
-    SECTION_NAME=`expr substr "$file_name" $(($N_in_prefix+1)) 1000000`
-    FILE_SUFFIX=`echo "$SECTION_NAME" | awk '{print tolower($0)}'`
-    # Create a new section in the lammps input script
-    # matching the portion of the name of 
-    # the file after the in_prefix.
-    echo "" >> $OUT_FILE_INPUT_SCRIPT
-    echo "# ----------------- $SECTION_NAME Section -----------------" >> $OUT_FILE_INPUT_SCRIPT
-    cp -f "$file_name" ${OUT_FILE_INPUT_SCRIPT}.${FILE_SUFFIX}
-
-    echo "" >> $OUT_FILE_INPUT_SCRIPT
-    echo "include \"${OUT_FILE_INPUT_SCRIPT}.${FILE_SUFFIX}\"" >> $OUT_FILE_INPUT_SCRIPT
-    echo "" >> $OUT_FILE_INPUT_SCRIPT
-
-    mv -f "$file_name" output_ttree/
-done
-
-if [ -e "$in_prefix_no_space" ]; then
-    echo "" >> $OUT_FILE_INPUT_SCRIPT
-    cat "$in_prefix_no_space" >> $OUT_FILE_INPUT_SCRIPT
-    echo "" >> $OUT_FILE_INPUT_SCRIPT
-    mv -f "$in_prefix_no_space" output_ttree/
-fi
-
-
-# Swap the order of atom types I, J in all "pair_coeff I J ..." commands 
-# whenever I > J.  Do this for every input script file generated by moltemplate.
-# (Perhaps later I'll check to make sure the user did not specify contradictory
-#  "pair_coeff I J ..." and "pair_coeff J I ..." commands, but I won't do it
-#  here, because at this point we've thrown away the original atom type names,
-#  so there's no easy way to explain the problem to the user if there is one.)
-
-echo "" > input_scripts_so_far.tmp
-
-for file_name in "$OUT_FILE_INIT" "$OUT_FILE_INPUT_SCRIPT" "$OUT_FILE_SETTINGS"; do
-    if [ -s "$file_name" ]; then
-        echo "postprocessing file \"$file_name\"" >&2
-        if ! $PYTHON_COMMAND "${SCRIPT_DIR}/postprocess_input_script.py" input_scripts_so_far.tmp < "$file_name" > "$file_name".tmp; then
-            ERR_INTERNAL
-	fi
-        echo "" >&2
-        mv "$file_name".tmp "$file_name"
-        #cat "$file_name" >> input_scripts_so_far.tmp
-        #dos2unix < "$file_name" >> input_scripts_so_far.tmp
-        tr -d '\r' < "$file_name" >> input_scripts_so_far.tmp
-    fi
-done
-
-
-ls "${in_prefix}"* 2> /dev/null | while read file_name; do
-    echo "postprocessing file \"$file_name\"" >&2
-    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/postprocess_input_script.py" input_scripts_so_far.tmp < "$file_name" > "$file_name".tmp; then
-        ERR_INTERNAL
-    fi
-    echo "" >&2
-    mv "$file_name".tmp "$file_name"
-    cat "$file_name" >> input_scripts_so_far.tmp
-done
-
-rm -f input_scripts_so_far.tmp
-
-
-
-# ############ Optional: Add a fake run section as an example ############
-
-
-echo "" >> $OUT_FILE_INPUT_SCRIPT
-echo "# ----------------- Run Section -----------------" >> $OUT_FILE_INPUT_SCRIPT
-echo "" >> $OUT_FILE_INPUT_SCRIPT
-echo "# The lines above define the system you want to simulate." >> $OUT_FILE_INPUT_SCRIPT
-echo "# What you do next is up to you." >> $OUT_FILE_INPUT_SCRIPT
-echo "# Typically a user would minimize and equilibrate" >> $OUT_FILE_INPUT_SCRIPT
-echo "# the system using commands similar to the following:" >> $OUT_FILE_INPUT_SCRIPT
-echo "#  ----   examples   ----" >> $OUT_FILE_INPUT_SCRIPT
-echo "#" >> $OUT_FILE_INPUT_SCRIPT
-echo "#  -- minimize --" >> $OUT_FILE_INPUT_SCRIPT
-echo "# minimize 1.0e-5 1.0e-7 1000 10000" >> $OUT_FILE_INPUT_SCRIPT
-echo "# (Note: Some fixes, for example \"shake\", interfere with the minimize command," >> $OUT_FILE_INPUT_SCRIPT
-echo "#        You can use the \"unfix\" command to disable them before minimization.)" >> $OUT_FILE_INPUT_SCRIPT
-echo "#  -- declare time step for normal MD --" >> $OUT_FILE_INPUT_SCRIPT
-echo "# timestep 1.0" >> $OUT_FILE_INPUT_SCRIPT
-echo "#  -- run at constant pressure (Nose-Hoover)--" >> $OUT_FILE_INPUT_SCRIPT
-#echo "# timestep 1.0" >> $OUT_FILE_INPUT_SCRIPT
-echo "# fix   fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0">>$OUT_FILE_INPUT_SCRIPT
-echo "#  -- ALTERNATELY, run at constant volume (Nose-Hoover) --" >> $OUT_FILE_INPUT_SCRIPT
-echo "# fix   fxnvt all nvt temp 300.0 300.0 500.0 tchain 1" >> $OUT_FILE_INPUT_SCRIPT
-echo "#  -- ALTERNATELY, run at constant volume using Langevin dynamics. --" >> $OUT_FILE_INPUT_SCRIPT
-echo "#  -- (This is good for sparse CG polymers in implicit solvent.)   --" >> $OUT_FILE_INPUT_SCRIPT
-echo "fix fxlan all langevin 300.0 300.0 5000 48279" >> $OUT_FILE_INPUT_SCRIPT
-echo "#  -- Now, finally run the simulation --" >> $OUT_FILE_INPUT_SCRIPT
-echo "# run   50000" >> $OUT_FILE_INPUT_SCRIPT
-#echo "# write_restart system_after_nvt.rst" >> $OUT_FILE_INPUT_SCRIPT
-#echo "# run   50000" >> $OUT_FILE_INPUT_SCRIPT
-#echo "# write_restart system_after_npt.rst" >> $OUT_FILE_INPUT_SCRIPT
-echo "#  ---- (end of examples) ----">> $OUT_FILE_INPUT_SCRIPT
-#echo "# It is the responsibility of the user to learn LAMMPS and specify these">>$OUT_FILE_INPUT_SCRIPT
-#echo "# these commands." >> $OUT_FILE_INPUT_SCRIPT
-echo "" >> $OUT_FILE_INPUT_SCRIPT
-
-
-
-# Finally, if the -vmd argument was included, start up VMD and
-# view the system (using topotools to convert the 
-
-if [ ! -z $RUN_VMD_AT_END ]; then
-
-    echo "topo readlammpsdata $OUT_FILE_DATA full" > vmd_viz_moltemplate.tcl.tmp
-    bn=`basename $OUT_FILE_DATA .data`
-    echo "animate write psf $bn.psf" >> vmd_viz_moltemplate.tcl.tmp
-    vmd -e vmd_viz_moltemplate.tcl.tmp
-    rm -rf vmd_viz_moltemplate.tcl.tmp
-
-fi
diff --git a/tools/moltemplate/src/nbody_Angles.py b/tools/moltemplate/src/nbody_Angles.py
deleted file mode 100644
index df2bb01850..0000000000
--- a/tools/moltemplate/src/nbody_Angles.py
+++ /dev/null
@@ -1,41 +0,0 @@
-from nbody_graph_search import Ugraph
-
-#    To find 3-body "angle" interactions, we would use this subgraph:
-#
-#                               
-#       *---*---*           =>  1st bond connects atoms 0 and 1
-#       0   1   2               2nd bond connects atoms 1 and 2
-#
-
-bond_pattern = Ugraph([(0,1), (1,2)])
-# (Ugraph atom indices begin at 0, not 1)
-
-
-#    The next function eliminates the redundancy between 0-1-2 and 2-1-0:
-def canonical_order(match):
-    """
-    When searching for atoms with matching bond patterns GraphMatcher
-    often returns redundant results. We must define a "canonical_order"
-    function which sorts the atoms and bonds in a way which is consistent 
-    with the type of N-body interaction being considered.
-    The atoms (and bonds) in a candidate match are rearranged by the 
-    canonical_order().  Then the re-ordered list of atom and bond ids is 
-    tested against the list of atom/bond ids in the matches-found-so-far,
-    before it is added to the list of interactions found so far.
-    (For example, it does not make sense to define a separate 3-body angle 
-    interaction between atoms 1, 2, 3  AND  3, 2, 1.  This is the same triplet
-    of atoms, and the angle between them is the same.)
-
-    """
-    # match[0][0:2] contains the ID numbers for the 3 atoms in the match
-    atom0 = match[0][0]  
-    atom1 = match[0][1]
-    atom2 = match[0][2]
-    # match[1][0:1] contains the ID numbers for the 2 bonds
-    bond0 = match[1][0]
-    bond1 = match[1][1]
-    if atom0 < atom2:
-        #return ((atom0, atom1, atom2), (bond0, bond1))  same thing as:
-        return match
-    else:
-        return ((atom2, atom1, atom0), (bond1, bond0))
diff --git a/tools/moltemplate/src/nbody_Bonds.py b/tools/moltemplate/src/nbody_Bonds.py
deleted file mode 100644
index ec1ac22323..0000000000
--- a/tools/moltemplate/src/nbody_Bonds.py
+++ /dev/null
@@ -1,31 +0,0 @@
-from nbody_graph_search import Ugraph
-
-#    To find 2-body "bond" interactions, we would use this subgraph:
-#
-#                               
-#       *---*           =>  one bond connects atoms 0 and 1
-#       0   1
-#
-
-bond_pattern = Ugraph([(0,1)])
-# (Ugraph atom indices begin at 0, not 1)
-
-
-#    The next function eliminates the redundancy between 0-1 and 1-0:
-def canonical_order(match):
-    """
-    It does not make sense to define a separate bond between atoms 1 and 2,
-    and between atoms 2 and 1.  This function will swap the atoms in the bond
-    if the first atom > second atom.
-
-    """
-    # match[0][0:2] contains the ID numbers for the 2 atoms in the match
-    atom0 = match[0][0]  
-    atom1 = match[0][1]
-    # match[1][0:1] contains the ID numbers for the 1 bond
-    bond0 = match[1][0]
-    if atom0 < atom1:
-        #return ((atom0, atom1), (bond0))  same thing as:
-        return match
-    else:
-        return ((atom1, atom0), (bond0))
diff --git a/tools/moltemplate/src/nbody_Dihedrals.py b/tools/moltemplate/src/nbody_Dihedrals.py
deleted file mode 100644
index d3243b0d4e..0000000000
--- a/tools/moltemplate/src/nbody_Dihedrals.py
+++ /dev/null
@@ -1,44 +0,0 @@
-from nbody_graph_search import Ugraph
-
-#    To find 4-body "dihedral" interactions, we would use this subgraph:
-#
-#                              1st bond connects atoms 0 and 1
-#       *---*---*---*      =>  2nd bond connects atoms 1 and 2
-#       0   1   2   3          3rd bond connects atoms 2 and 3
-#                               
-
-bond_pattern = Ugraph([(0,1), (1,2), (2,3)])
-# (Ugraph atom indices begin at 0, not 1)
-
-
-def canonical_order(match):
-    """
-    When searching for atoms with matching bond patterns GraphMatcher 
-    often returns redundant results. We must define a "canonical_order"
-    function which sorts the atoms and bonds in a way which is consistent 
-    with the type of N-body interaction being considered.
-    The atoms (and bonds) in a candidate match are rearranged by the 
-    canonical_order().  Then the re-ordered list of atom and bond ids is 
-    tested against the list of atom/bond ids in the matches-found-so-far,
-    before it is added to the list of interactions found so far.
-    (For example, it does not make sense to define a separate 4-body dihedral-
-    angle interaction between atoms 1, 2, 3, 4  AND 4, 3, 2, 1.  The dihedral-
-    angle is not altered when the order of atoms is reversed, so we arbitrarily
-    choose whichever order causes the first atom to have the lower atomID.)
-
-    """
-
-    # match[0][0:3] contains the ID numbers of the 4 atoms in the match
-    atom0 = match[0][0]  
-    atom1 = match[0][1]
-    atom2 = match[0][2]
-    atom3 = match[0][3]
-    # match[1][0:2] contains the ID numbers of the the 3 bonds
-    bond0 = match[1][0]  
-    bond1 = match[1][1]
-    bond2 = match[1][2]
-    if atom0 < atom3:
-        #return ((atom0, atom1, atom2, atom3), (bond0, bond1, bond2))  same as:
-        return match
-    else:
-        return ((atom3, atom2, atom1, atom0), (bond2, bond1, bond0))
diff --git a/tools/moltemplate/src/nbody_Impropers.py b/tools/moltemplate/src/nbody_Impropers.py
deleted file mode 100644
index 938de21b4e..0000000000
--- a/tools/moltemplate/src/nbody_Impropers.py
+++ /dev/null
@@ -1,49 +0,0 @@
-from nbody_graph_search import Ugraph
-
-#    To find 4-body "improper" interactions, 
-#    (by default, most of the time), we would use this subgraph:
-#           3
-#           *                  1st bond connects atoms 0 and 1
-#           |              =>  2nd bond connects atoms 0 and 2
-#         _.*._                3rd bond connects atoms 0 and 3
-#       *'  0  `*              
-#      1         2
-#
-
-bond_pattern = Ugraph([(0,1), (0,2), (0,3)])
-# (Ugraph atom indices begin at 0, not 1)
-
-
-def canonical_order(match):
-    """
-    When searching for atoms with matching bond patterns GraphMatcher
-    often returns redundant results. We must define a "canonical_order"
-    function which sorts the atoms and bonds in a way which is consistent 
-    with the type of N-body interaction being considered.
-    The atoms (and bonds) in a candidate match are rearranged by the 
-    canonical_order().  Then the re-ordered list of atom and bond ids is 
-    tested against the list of atom/bond ids in the matches-found-so-far,
-    before it is added to the list of interactions found so far.
-    (For example, it does not make sense to define a separate 4-body improper-
-    angle interaction between atoms 1, 2, 3, 4  AND 1, 3, 2, 4.
-    The improper-angle is usually defined as the angle between planes formed 
-    by atoms 1,2,3 & 2,3,4.  Alternately, it may instead be defined as the 
-    angle between the 1,2,3 plane and atom 4.  Either way, this angle does 
-    not change when swapping the middle pair of atoms so we arbitrarily
-    sort them so that the second atom has a lower atomID than the third atom.)
-
-    """
-    atom0 = match[0][0]
-    atom1 = match[0][1]
-    atom2 = match[0][2]
-    atom3 = match[0][3]
-    # match[1][0:2] contains the ID numbers for the 3 bonds
-    bond0 = match[1][0]
-    bond1 = match[1][1]
-    bond2 = match[1][2]
-    if atom1 <= atom2:
-        #return ((atom0,atom1,atom2,atom3), (bond0, bond1, bond2))
-        # But this is the same thing as:
-        return match
-    else:
-        return ((atom0,atom2,atom1,atom3), (bond1, bond0, bond2))
diff --git a/tools/moltemplate/src/nbody_alternate_symmetry/nbody_Dihedrals_nosym.py b/tools/moltemplate/src/nbody_alternate_symmetry/nbody_Dihedrals_nosym.py
deleted file mode 100644
index d3f9513d38..0000000000
--- a/tools/moltemplate/src/nbody_alternate_symmetry/nbody_Dihedrals_nosym.py
+++ /dev/null
@@ -1,32 +0,0 @@
-from nbody_graph_search import Ugraph
-
-#    To find 4-body "dihedral" interactions, we would use this subgraph:
-#
-#                              1st bond connects atoms 0 and 1
-#       *---*---*---*      =>  2nd bond connects atoms 1 and 2
-#       0   1   2   3          3rd bond connects atoms 2 and 3
-#                               
-
-bond_pattern = Ugraph([(0,1), (1,2), (2,3)])
-# (Ugraph atom indices begin at 0, not 1)
-
-
-def canonical_order(match):
-    """
-    When searching for atoms with matching bond patterns GraphMatcher
-    often returns redundant results. We must define a "canonical_order"
-    function which sorts the atoms and bonds in a way which is consistent 
-    with the type of N-body interaction being considered.
-    However, some dihedral_styles (such as dihedral_style class2)
-    have no symmetry (at least not for arbitrary choices of parameters).
-    These force-field styles, the different permulations of atom-order
-    are not equivalent.  So we do not want to rearrange the order of
-    the atoms (and bonds) in the match, because the formula for the 
-    interaction between atoms 1,2,3,4 is not the same as the formula 
-    for the interaction between atoms 4,3,2,1.
-    In this case, this function returns
-    the original "match" argument unmodified.
-
-    """
-
-    return match
diff --git a/tools/moltemplate/src/nbody_alternate_symmetry/nbody_ImpropersIJIKILnoswap.py b/tools/moltemplate/src/nbody_alternate_symmetry/nbody_ImpropersIJIKILnoswap.py
deleted file mode 100644
index 8ef6e8f341..0000000000
--- a/tools/moltemplate/src/nbody_alternate_symmetry/nbody_ImpropersIJIKILnoswap.py
+++ /dev/null
@@ -1,33 +0,0 @@
-from nbody_graph_search import Ugraph
-
-#    To find 4-body "improper" interactions, 
-#    (by default, most of the time), we would use this subgraph:
-#           3
-#           *                  1st bond connects atoms 0 and 1
-#           |              =>  2nd bond connects atoms 0 and 2
-#         _.*._                3rd bond connects atoms 0 and 3
-#       *'  0  `*              
-#      1         2
-#
-
-bond_pattern = Ugraph([(0,1), (0,2), (0,3)])
-# (Ugraph atom indices begin at 0, not 1)
-
-
-def canonical_order(match):
-    """
-    When searching for atoms with matching bond patterns GraphMatcher
-    often returns redundant results. We must define a "canonical_order"
-    function which sorts the atoms and bonds in a way which is consistent 
-    with the type of N-body interaction being considered.
-    However, some improper_styles (such as improper_style class2)
-    have no symmetry (at least not for arbitrary choices of parameters).
-    These force-field styles, the different permulations of atom-order
-    are not equivalent.  So we do not want to rearrange the order of
-    the atoms (and bonds) in the match, because the resulting interaction
-    is not equivalent.  In this case, this function returns
-    the original "match" argument unmodified.
-
-    """
-
-    return match
diff --git a/tools/moltemplate/src/nbody_alternate_symmetry/nbody_ImpropersIJIKILswapJK.py b/tools/moltemplate/src/nbody_alternate_symmetry/nbody_ImpropersIJIKILswapJK.py
deleted file mode 100644
index 938de21b4e..0000000000
--- a/tools/moltemplate/src/nbody_alternate_symmetry/nbody_ImpropersIJIKILswapJK.py
+++ /dev/null
@@ -1,49 +0,0 @@
-from nbody_graph_search import Ugraph
-
-#    To find 4-body "improper" interactions, 
-#    (by default, most of the time), we would use this subgraph:
-#           3
-#           *                  1st bond connects atoms 0 and 1
-#           |              =>  2nd bond connects atoms 0 and 2
-#         _.*._                3rd bond connects atoms 0 and 3
-#       *'  0  `*              
-#      1         2
-#
-
-bond_pattern = Ugraph([(0,1), (0,2), (0,3)])
-# (Ugraph atom indices begin at 0, not 1)
-
-
-def canonical_order(match):
-    """
-    When searching for atoms with matching bond patterns GraphMatcher
-    often returns redundant results. We must define a "canonical_order"
-    function which sorts the atoms and bonds in a way which is consistent 
-    with the type of N-body interaction being considered.
-    The atoms (and bonds) in a candidate match are rearranged by the 
-    canonical_order().  Then the re-ordered list of atom and bond ids is 
-    tested against the list of atom/bond ids in the matches-found-so-far,
-    before it is added to the list of interactions found so far.
-    (For example, it does not make sense to define a separate 4-body improper-
-    angle interaction between atoms 1, 2, 3, 4  AND 1, 3, 2, 4.
-    The improper-angle is usually defined as the angle between planes formed 
-    by atoms 1,2,3 & 2,3,4.  Alternately, it may instead be defined as the 
-    angle between the 1,2,3 plane and atom 4.  Either way, this angle does 
-    not change when swapping the middle pair of atoms so we arbitrarily
-    sort them so that the second atom has a lower atomID than the third atom.)
-
-    """
-    atom0 = match[0][0]
-    atom1 = match[0][1]
-    atom2 = match[0][2]
-    atom3 = match[0][3]
-    # match[1][0:2] contains the ID numbers for the 3 bonds
-    bond0 = match[1][0]
-    bond1 = match[1][1]
-    bond2 = match[1][2]
-    if atom1 <= atom2:
-        #return ((atom0,atom1,atom2,atom3), (bond0, bond1, bond2))
-        # But this is the same thing as:
-        return match
-    else:
-        return ((atom0,atom2,atom1,atom3), (bond1, bond0, bond2))
diff --git a/tools/moltemplate/src/nbody_alternate_symmetry/nbody_ImpropersIJIKILswapJKL.py b/tools/moltemplate/src/nbody_alternate_symmetry/nbody_ImpropersIJIKILswapJKL.py
deleted file mode 100644
index 2432769dc8..0000000000
--- a/tools/moltemplate/src/nbody_alternate_symmetry/nbody_ImpropersIJIKILswapJKL.py
+++ /dev/null
@@ -1,43 +0,0 @@
-from nbody_graph_search import Ugraph
-
-#    To find 4-body "improper" interactions, we would use this subgraph:
-#           3
-#           *                  1st bond connects atoms 0 and 1
-#           |              =>  2nd bond connects atoms 0 and 2
-#         _.*._                3rd bond connects atoms 0 and 3
-#       *'  0  `*              
-#      1         2
-#
-
-bond_pattern = Ugraph([(0,1), (0,2), (0,3)])
-# (Note: Ugraph atom-index counters begin at 0, not 1)
-
-
-def canonical_order(match):
-    """
-    When searching for atoms with matching bond patterns GraphMatcher
-    often returns redundant results. We must define a "canonical_order"
-    function which sorts the atoms and bonds in a way which is consistent 
-    with the type of N-body interaction being considered.
-    The atoms (and bonds) in a candidate match are rearranged by the 
-    canonical_order().  Then the re-ordered list of atom and bond ids is 
-    tested against the list of atom/bond ids in the matches-found-so-far,
-    before it is added to the list of interactions found so far.
-    (For example, it does not make sense to define a separate 4-body improper-
-      angle interaction between atoms 1,2,3,4  AND 1,4,2,3,
-         or 1,3,4,2,  or  1,4,3,2 or  1,2,4,3, or 1,3,2,4, for that matter.)
-    In some cases, the second atom is the central atom (the "hub"), and the
-    potential is invariant with respect to permutations of the other 3 atoms.
-    So we arbitrarily sort these other 3 atoms in increasing order
-    (as well as the bonds which connect the central atom to them).
-
-    """
-    atom0 = match[0][0]
-    atom1 = match[0][1]
-    atom2 = match[0][2]
-    atom3 = match[0][3]
-    bonds = match[1]
-    ab=[(atom1,0), (atom2,1), (atom3,2)]
-    ab.sort()
-    return ((atom0, ab[0][0], ab[1][0], ab[2][0]), 
-            (bonds[ab[0][1]], bonds[ab[1][1]], bonds[ab[2][1]]))
diff --git a/tools/moltemplate/src/nbody_alternate_symmetry/nbody_ImpropersJIJKJLnoswap.py b/tools/moltemplate/src/nbody_alternate_symmetry/nbody_ImpropersJIJKJLnoswap.py
deleted file mode 100644
index c1c149afb5..0000000000
--- a/tools/moltemplate/src/nbody_alternate_symmetry/nbody_ImpropersJIJKJLnoswap.py
+++ /dev/null
@@ -1,32 +0,0 @@
-from nbody_graph_search import Ugraph
-
-#    To find 4-body "improper" interactions, we would use this subgraph:
-#           3
-#           *                  1st bond connects atoms 1 and 0
-#           |              =>  2nd bond connects atoms 1 and 2
-#         _.*._                3rd bond connects atoms 1 and 3
-#       *'  1  `*              
-#      0         2
-#
-
-bond_pattern = Ugraph([(1,0), (1,2), (1,3)])
-# (Note: Ugraph atom-index counters begin at 0, not 1)
-
-
-def canonical_order(match):
-    """
-    When searching for atoms with matching bond patterns GraphMatcher
-    often returns redundant results. We must define a "canonical_order"
-    function which sorts the atoms and bonds in a way which is consistent 
-    with the type of N-body interaction being considered.
-    However, some improper_styles (such as improper_style class2)
-    have no symmetry (at least not for arbitrary choices of parameters).
-    These force-field styles, the different permulations of atom-order
-    are not equivalent.  So we do not want to rearrange the order of
-    the atoms (and bonds) in the match, because the resulting interaction
-    is not equivalent.  In this case, this function returns
-    the original "match" argument unmodified.
-
-    """
-
-    return match
diff --git a/tools/moltemplate/src/nbody_alternate_symmetry/nbody_ImpropersJIJKJLswapIK.py b/tools/moltemplate/src/nbody_alternate_symmetry/nbody_ImpropersJIJKJLswapIK.py
deleted file mode 100644
index d75af68308..0000000000
--- a/tools/moltemplate/src/nbody_alternate_symmetry/nbody_ImpropersJIJKJLswapIK.py
+++ /dev/null
@@ -1,47 +0,0 @@
-from nbody_graph_search import Ugraph
-
-#    To find 4-body "improper" interactions, we would use this subgraph:
-#           3
-#           *                  1st bond connects atoms 1 and 0
-#           |              =>  2nd bond connects atoms 1 and 2
-#         _.*._                3rd bond connects atoms 1 and 3
-#       *'  1  `*              
-#      0         2
-#
-
-bond_pattern = Ugraph([(1,0), (1,2), (1,3)])
-# (Note: Ugraph atom-index counters begin at 0, not 1)
-
-
-def canonical_order(match):
-    """
-    When searching for atoms with matching bond patterns GraphMatcher
-    often returns redundant results. We must define a "canonical_order"
-    function which sorts the atoms and bonds in a way which is consistent 
-    with the type of N-body interaction being considered.
-    The atoms (and bonds) in a candidate match are rearranged by the 
-    canonical_order().  Then the re-ordered list of atom and bond ids is 
-    tested against the list of atom/bond ids in the matches-found-so-far,
-    before it is added to the list of interactions found so far.
-
-    In this version, we assume that the central atom is the second one,
-    and that the interaction is invariant with respect to swapping the first
-    and third atoms (I and K).
-    (This would be the case if the improper angle was defined as the angle
-     between planes JIK and JKL  {assuming the potential function is even}.)
-
-    """
-    atom0 = match[0][0]
-    atom1 = match[0][1]
-    atom2 = match[0][2]
-    atom3 = match[0][3]
-    # match[1][0:2] contains the ID numbers for the 3 bonds
-    bond0 = match[1][0]
-    bond1 = match[1][1]
-    bond2 = match[1][2]
-    if atom0 <= atom2:
-        #return ((atom0,atom1,atom2,atom3), (bond0, bond1, bond2))
-        # But this is the same thing as:
-        return match
-    else:
-        return ((atom2,atom1,atom0,atom3), (bond1, bond0, bond2))
diff --git a/tools/moltemplate/src/nbody_alternate_symmetry/nbody_ImpropersJIJKJLswapIKL.py b/tools/moltemplate/src/nbody_alternate_symmetry/nbody_ImpropersJIJKJLswapIKL.py
deleted file mode 100644
index 9c1c082b11..0000000000
--- a/tools/moltemplate/src/nbody_alternate_symmetry/nbody_ImpropersJIJKJLswapIKL.py
+++ /dev/null
@@ -1,44 +0,0 @@
-from nbody_graph_search import Ugraph
-
-#    To find 4-body "improper" interactions, we would use this subgraph:
-#           3
-#           *                  1st bond connects atoms 1 and 0
-#           |              =>  2nd bond connects atoms 1 and 2
-#         _.*._                3rd bond connects atoms 1 and 3
-#       *'  1  `*              
-#      0         2
-#
-
-bond_pattern = Ugraph([(1,0), (1,2), (1,3)])
-# (Note: Ugraph atom-index counters begin at 0, not 1)
-
-
-def canonical_order(match):
-    """
-    When searching for atoms with matching bond patterns GraphMatcher
-    often returns redundant results. We must define a "canonical_order"
-    function which sorts the atoms and bonds in a way which is consistent 
-    with the type of N-body interaction being considered.
-    The atoms (and bonds) in a candidate match are rearranged by the 
-    canonical_order().  Then the re-ordered list of atom and bond ids is 
-    tested against the list of atom/bond ids in the matches-found-so-far,
-    before it is added to the list of interactions found so far.
-    (For example, it does not make sense to define a separate 4-body improper-
-      angle interaction between atoms 1,2,3,4  AND  3,2,4,1 ,
-       or 4,2,1,3, or  4,2,3,1  or  3,2,1,4, or 1,2,4,3, for that matter.)
-    For some improper-styles (such as "improper_style ring") the second atom
-    is the central atom (the "hub"), and the potential is invariant with 
-    respect to permutations of the other 3 atoms around it.
-    So we arbitrarily sort these other 3 atoms in increasing order
-    (as well as the bonds which connect the central atom to them).
-
-    """
-    atom0 = match[0][0]
-    atom1 = match[0][1]
-    atom2 = match[0][2]
-    atom3 = match[0][3]
-    bonds = match[1]
-    ab=[(atom0,0), (atom2,1), (atom3,2)]
-    ab.sort()
-    return ((ab[0][0], atom1, ab[1][0], ab[2][0]), 
-            (bonds[ab[0][1]], bonds[ab[1][1]], bonds[ab[2][1]]))
diff --git a/tools/moltemplate/src/nbody_alternate_symmetry/nbody_ImpropersJIJKJLswapJK.py b/tools/moltemplate/src/nbody_alternate_symmetry/nbody_ImpropersJIJKJLswapJK.py
deleted file mode 100644
index 8d58fedbbf..0000000000
--- a/tools/moltemplate/src/nbody_alternate_symmetry/nbody_ImpropersJIJKJLswapJK.py
+++ /dev/null
@@ -1,48 +0,0 @@
-from nbody_graph_search import Ugraph
-
-#    To find 4-body "improper" interactions, we would use this subgraph:
-#           3
-#           *                  1st bond connects atoms 1 and 0
-#           |              =>  2nd bond connects atoms 1 and 2
-#         _.*._                3rd bond connects atoms 1 and 3
-#       *'  1  `*              
-#      0         2
-#
-
-bond_pattern = Ugraph([(1,0), (1,2), (1,3)])
-# (Note: Ugraph atom-index counters begin at 0, not 1)
-
-
-def canonical_order(match):
-    """
-    When searching for atoms with matching bond patterns GraphMatcher
-    often returns redundant results. We must define a "canonical_order"
-    function which sorts the atoms and bonds in a way which is consistent 
-    with the type of N-body interaction being considered.
-    The atoms (and bonds) in a candidate match are rearranged by the 
-    canonical_order().  Then the re-ordered list of atom and bond ids is 
-    tested against the list of atom/bond ids in the matches-found-so-far,
-    before it is added to the list of interactions found so far.
-    (For example, it does not make sense to define a separate 4-body improper-
-    angle interaction between atoms 1, 2, 3, 4  AND 2, 3, 1, 4.
-    The improper-angle is usually defined as the angle between planes formed 
-    by atoms 1,2,3 & 2,3,4.  Alternately, it may instead be defined as the 
-    angle between the 1,2,3 plane and atom 4.  Either way, this angle does 
-    not change when swapping the middle pair of atoms so we arbitrarily
-    sort them so that the second atom has a lower atomID than the third atom.)
-
-    """
-    atom0 = match[0][0]
-    atom1 = match[0][1]
-    atom2 = match[0][2]
-    atom3 = match[0][3]
-    # match[1][0:2] contains the ID numbers for the 3 bonds
-    bond0 = match[1][0]
-    bond1 = match[1][1]
-    bond2 = match[1][2]
-    if atom1 <= atom2:
-        #return ((atom0,atom1,atom2,atom3), (bond0, bond1, bond2))
-        # But this is the same thing as:
-        return match
-    else:
-        return ((atom0,atom2,atom1,atom3), (bond1, bond0, bond2))
diff --git a/tools/moltemplate/src/nbody_by_type.py b/tools/moltemplate/src/nbody_by_type.py
deleted file mode 100755
index 1207742b42..0000000000
--- a/tools/moltemplate/src/nbody_by_type.py
+++ /dev/null
@@ -1,639 +0,0 @@
-#!/usr/bin/env python
-
-# Author: Andrew Jewett (jewett.aij at g mail)
-#         http://www.chem.ucsb.edu/~sheagroup
-# License: 3-clause BSD License  (See LICENSE.TXT)
-# Copyright (c) 2011, Regents of the University of California
-# All rights reserved.
-
-man_page_text = """
-
-    nbody_by_type.py reads a LAMMPS data file (or an excerpt of a LAMMPS)
-    data file containing bonded many-body interactions by atom type
-    (and bond type), and generates a list of additional interactions
-    in LAMMPS format consistent with those type (to the standard out).
-
-    Typical Usage:
-
-    nbody_by_type.py X < old.data > new.data
-
-    --or--
-
-    nbody_by_type.py X \\
-                     -atoms atoms.data \\
-                     -bonds bonds.data \\
-                     -nbody X.data \\
-                     -nbodybytype X_by_type.data \\
-                     > new_X.data
-
-    In both cases "X" denotes the interaction type, which 
-    is either "Angles", "Dihedrals", or "Impropers".
-    (Support for other interaction types can be added by the user. See below.)
-
-    -------- Example 1 -------
-
-    nbody_by_type.py X < old.data > new.data
-
-    In this example, nbody_by_type.py reads a LAMMPS data file 
-    "orig.data", and extracts the relevant section ("Angles", 
-    "Dihedrals", or "Impropers").  It also looks a section named "X By Type",
-       (eg. "Angles By type", "Impropers By type", "Impropers By type")
-    which contains a list of criteria for automatically defining additional 
-    interactions of that type.  For example, this file might contain:
-
-    Angle By Type
-
-    7 1 2 1 * *
-    8 2 2 * * *
-    9 3 4 3 * *
-
-    The first column is an interaction type ID.
-    The next 3 columns are atom type identifiers.
-    The final 2 columns are bond type identifiers.
-    The * is a wildcard symbol indicating there is no preference for bond types
-    in this example.  (Optionally, regular expressions can also be used to
-    define a type match, by enclosing the atom or bond type in / slashes.)
-
-        The first line tells us to that there should be a 3-body "Angle" 
-    interaction of type "7" whenever an atom of type 1 is bonded to an atom
-    of type "2", which is bonded to another atom of type "1" again.
-    The second line tells us that an angle is defined whenever three atoms 
-    are bonded together and the first two are of type "2".
-    (Redundant angle interactions are filtered.)
-
-        New interactions are created for every group of bonded 
-    atoms which match these criteria if they are bonded together 
-    in the relevant way for that interaction type (as determined by
-    nbody_X.py), and printed to the standard output.  For example, 
-    suppose you are automatically generating 3-body "Angle" interactions using:
-
-    nbody_by_type Angles < old.data > new.data
-
-    The file "new.data" will be identical to "old.data", however the
-    "Angles By Type" section will be deleted, and the following lines of
-    text will be added to the "Angles" section:
-
-    394 7 5983 5894 5895
-    395 7 5984 5895 5896
-    396 7 5985 5896 5897
-     :  :   :    :    :
-    847 9 14827 14848 14849
-
-    The numbers in the first column are counters which assign a ID to 
-    every interaction of that type, and start where the original "Angles"
-    data left off (New angle ID numbers do not overlap with old ID numbers).
-    The text in the second column ("7", "9", ...) matches the text from the 
-    first column of the "Angle By Type" section of the input file.
-
-    -------- Example 2 -------
-
-    nbody_by_type.py X \\
-                     -atoms atoms.data \\
-                     -bonds bonds.data \\
-                     -nbody X.data \\
-                     -nbodybytype X_by_type.data \\
-                     -prefix "SOMESTRING" -suffix "ANOTHERSTRING" \\
-                     > new_X.data
-
-    In particular, for Angle interactions:
-
-    nbody_by_type.py Angles \\
-                     -atoms atoms.data \\
-                     -bonds bonds.data \\
-                     -nbody angles.data \\
-                     -nbodybytype angles_by_type.data \\
-                     > new_Angles.data
-
-    When run this way, nbody_by_type.py behaves exactly the same way
-    as in Example 1, however only the lines of text corresponding to
-    the new generated interactions are printed, (not the entire data file).
-    Also note, that when run this way, nbody_by_type.py does not read the
-    LAMMPS data from the standard input.  Instead, it reads each section of
-    the data file from a different file indicated by the arguments following
-    the "-atoms", "-bonds", "-nbody", and "-nbodybytype" flags.
-
-    "Angles" is a 3-body interaction style.  So when run this way, 
-    nbody_by_type.py will create a 5 (=3+2) column file (new_Angles.data).
-
-Note: the atom, bond and other IDs/types in need not be integers.
-
-Note: This program must be distributed with several python modules, including:
-        nbody_Angles.py, nbody_Dihedrals.py, and nbody_Impropers.py.  These
-      contain bond definitions for angular, dihedral, and improper interactions.
-      (In case any new interaction types are ever added to LAMMPS, with only
-      a few lines of python it is easy to edit to define new bonded 
-      interaction types by supplying new "nbody_X.py" python module.
-      Refer to the modules listed above for examples.)
-
-Note: Optional "-prefix" and "-suffix" arguments can be included to decorate
-      the interaction IDs (first column).  For example, -prefix "auto_" and
-      -suffix "_angle", causes "new_Angles.data" to contain the following text:
-
-    auto_394_angle 7 5983 5894 5895
-    auto_395_angle 7 5984 5895 5896
-    auto_396_angle 7 5985 5896 5897
-          :        :   :    :    :
-    auto_847_angle 9 14827 14848 14849
-
-"""
-
-
-import sys
-from extract_lammps_data import *
-from nbody_by_type_lib import GenInteractions_str
-from ttree_lex import *
-from lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid
-
-
-if sys.version < '2.6':
-    raise InputError('Error: Using python '+sys.version+'\n'
-                     '       Alas, you must upgrade to a newer version of python (2.6 or later).')
-elif sys.version < '2.7':
-    sys.stderr.write('--------------------------------------------------------\n'
-                     '----------------- WARNING: OLD PYTHON VERSION ----------\n'
-                     '  This program is untested on your python version ('+sys.version+').\n'
-                     '  PLEASE LET ME KNOW IF THIS PROGRAM CRASHES (and upgrade python).\n'
-                     '    -Andrew   2013-10-25\n'
-                     '--------------------------------------------------------\n'
-                     '--------------------------------------------------------\n')
-    from ordereddict import OrderedDict
-else:
-    from collections import OrderedDict
-
-
-
-def GenInteractions_lines(lines_atoms,
-                          lines_bonds,
-                          lines_nbody,
-                          lines_nbodybytype,
-                          atom_style,
-                          g_bond_pattern,
-                          canonical_order, #function to sort atoms and bonds
-                          prefix='',
-                          suffix='',
-                          report_progress = False):
-
-    column_names = AtomStyle2ColNames(atom_style)
-    i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names)
-
-    atomids_str = []
-    atomtypes_str = []
-
-    for iv in range(0, len(lines_atoms)):
-        line = lines_atoms[iv].strip()
-        if '#' in line:
-            icomment = line.find('#')
-            line = (line[:icomment]).strip()
-        if len(line) > 0:
-            tokens = SplitQuotedString(line)
-            if ((len(tokens) <= i_atomid) or (len(tokens) <= i_atomtype)):
-                raise(InputError('Error not enough columns on line '+str(iv+1)+' of \"Atoms\" section.'))
-            tokens = SplitQuotedString(line)
-            atomids_str.append(EscCharStrToChar(tokens[i_atomid]))
-            atomtypes_str.append(EscCharStrToChar(tokens[i_atomtype]))
-
-    bondids_str = []
-    bondtypes_str = []
-    bond_pairs = []
-    for ie in range(0, len(lines_bonds)):
-        line = lines_bonds[ie].strip()
-        if '#' in line:
-            icomment = line.find('#')
-            line = (line[:icomment]).strip()
-        if len(line) > 0:
-            tokens = SplitQuotedString(line)
-            if len(tokens) < 4:
-                raise(InputError('Error not enough columns on line '+str(ie+1)+' of \"Bonds\" section.'))
-            bondids_str.append(EscCharStrToChar(tokens[0]))
-            bondtypes_str.append(EscCharStrToChar(tokens[1]))
-            bond_pairs.append( (EscCharStrToChar(tokens[2]),
-                                EscCharStrToChar(tokens[3])) )
-
-    typepattern_to_coefftypes = []
-
-    for i in range(0, len(lines_nbodybytype)):
-        line = lines_nbodybytype[i].strip()
-        if '#' in line:
-            icomment = line.find('#')
-            line = (line[:icomment]).strip()
-        if len(line) > 0:
-            tokens = SplitQuotedString(line)
-
-            if ((len(tokens) != 1 + g_bond_pattern.GetNumVerts()) and
-                (len(tokens) != 1 + g_bond_pattern.GetNumVerts() 
-                                  + g_bond_pattern.GetNumEdges())):
-                raise(InputError('Error: Wrong number of columns in \"By Type\" section of data file.\n'
-                                 'Offending line:\n'+
-                                 '\"'+line+'\"\n'
-                                 'Expected either '+
-                                 str(1 + g_bond_pattern.GetNumVerts()) + ' or ' +
-                                 str(1 + g_bond_pattern.GetNumVerts() + 
-                                     g_bond_pattern.GetNumEdges())
-                                 + ' colunms.'))
-
-            coefftype = EscCharStrToChar(tokens[0])
-            typepattern = []
-
-            for typestr in tokens[1:]:
-                if ((len(typestr) >= 2) and 
-                    (typestr[0] == '/') and (typestr[-1] == '/')):
-                    regex_str = typestr[1:-1]
-                    typepattern.append( re.compile(regex_str) )
-                else:
-                    typepattern.append(EscCharStrToChar(typestr))
-
-            # If the user neglected to specify the bond types, assume '*'
-            if len(tokens) == 1 + g_bond_pattern.GetNumVerts():
-                typepattern += ['*'] * g_bond_pattern.GetNumEdges()
-
-            typepattern_to_coefftypes.append([typepattern, coefftype])
-
-    coefftype_to_atomids_str = GenInteractions_str(bond_pairs,
-                                                   g_bond_pattern,
-                                                   typepattern_to_coefftypes,
-                                                   canonical_order,
-                                                   atomids_str,
-                                                   atomtypes_str,
-                                                   bondids_str,
-                                                   bondtypes_str,
-                                                   report_progress)
-    lines_nbody_new = []
-    for coefftype, atomids_list in coefftype_to_atomids_str.items():
-        for atomids_found in atomids_list:
-            n = len(lines_nbody) + len(lines_nbody_new) + 1
-            line = prefix+str(n)+suffix+' '+ \
-                coefftype+' '+(' '.join(atomids_found))+'\n'
-            lines_nbody_new.append(line)
-
-    return lines_nbody_new
-
-
-
-def GenInteractions_files(lines_data,
-                          src_bond_pattern,
-                          fname_atoms,
-                          fname_bonds,
-                          fname_nbody,
-                          fname_nbodybytype,
-                          section_name,
-                          section_name_bytype,
-                          atom_style,
-                          prefix='',
-                          suffix='',
-                          report_progress = False):
-
-    if fname_atoms == None:
-        lines_atoms = [line for line in ExtractDataSection(lines_data, 'Atoms')]
-    else:
-        try:
-            f = open(fname_atoms, 'r')
-        except:
-            sys.stderr.write('Error: Unable to open file \"'+fname_atoms+'\" for reading.\n')
-            sys.exit(-1)
-        lines_atoms = [line for line in f.readlines() 
-                       if ((len(line.strip())>0) and (line.strip()[0] != '#'))]
-        f.close()
-
-
-    if fname_bonds == None:
-        lines_bonds = [line for line in ExtractDataSection(lines_data, 'Bonds')]
-    else:
-        try:
-            f = open(fname_bonds, 'r')
-        except IOError: 
-            sys.stderr.write('Error: Unable to open file \"'+fname_bonds+'\" for reading.\n')
-            sys.exit(-1)
-        lines_bonds = [line for line in f.readlines() 
-                       if ((len(line.strip())>0) and (line.strip()[0] != '#'))]
-        f.close()
-
-
-    if fname_nbody == None:
-        lines_nbody = [line for line in ExtractDataSection(lines_data, section_name)]
-    else:
-        try:
-            f = open(fname_nbody, 'r')
-            lines_nbody = [line for line in f.readlines() 
-                           if ((len(line.strip())>0) and (line.strip()[0] != '#'))]
-            f.close()
-        except IOError: 
-            #sys.stderr.write('    (omitting optional file \"'+fname_nbody+'\")\n')
-            lines_nbody = []
-
-
-    if fname_nbodybytype == None:
-        lines_nbodybytype=[line for 
-                           line in ExtractDataSection(lines_data,
-                                                      section_name_bytype)]
-
-    else:
-        try:
-            f = open(fname_nbodybytype, 'r')
-        except:
-            sys.stderr.write('Error: Unable to open file \"'+fname_nbodybytype+'\" for reading.\n')
-            sys.exit(-1)
-        lines_nbodybytype = [line for line in f.readlines() 
-                             if((len(line.strip())>0)and(line.strip()[0]!='#'))]
-        f.close()
-
-
-    g = __import__(src_bond_pattern) #defines g.bond_pattern, g.canonical_order
-
-
-    return GenInteractions_lines(lines_atoms,
-                                 lines_bonds,
-                                 lines_nbody,
-                                 lines_nbodybytype,
-                                 atom_style,
-                                 g.bond_pattern,
-                                 g.canonical_order,
-                                 prefix,
-                                 suffix,
-                                 report_progress)
-
-
-
-
-
-
-if __name__ == "__main__":
-
-    g_program_name = __file__.split('/')[-1]  # = 'nbody_by_type.py'
-    g_date_str     = '2014-4-07'
-    g_version_str  = '0.16'
-
-    #######  Main Code Below: #######
-    sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+' ')
-    if sys.version < '3':
-        sys.stderr.write(' (python version < 3)\n')
-    else:
-        sys.stderr.write('\n')
-
-    try:
-
-        fname_atoms = None
-        fname_bonds = None
-        fname_nbody = None
-        fname_nbodybytype = None
-        atom_style = 'full'
-        prefix=''
-        suffix=''
-
-        argv = [arg for arg in sys.argv]
-
-        if len(argv) == 1:
-            raise InputError('Error: Missing argument required.\n'
-                             '       The \"'+g_program_name+'\" program requires an argument containing the\n'
-                             '       name of a section from a LAMMPS data file storing bonded interactions.\n'
-                             '       (For example: "Angles", "Dihedrals", or "Impropers".)\n'
-                             #'        Note: The first letter of each section is usually capitalized.)\n'
-                             '\n'
-                             '--------------- general documentation -------------\n'
-                             '\n' + man_page_text + '\n')
-
-        section_name = ''         # (This will be replaced later.)
-        section_name_bytype = ''  # (This will be replaced later.)
-
-        # Loop over the remaining arguments not processed yet.
-        # These arguments are specific to the lttree.py program
-        # and are not understood by ttree.py:
-        i = 1
-        while i < len(argv):
-            #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n')
-            if ((argv[i].lower() == '-?') or
-                (argv[i].lower() == '--?') or
-                (argv[i].lower() == '-help') or
-                (argv[i].lower() == '-help')):
-                if i+1 >= len(argv):
-                    sys.stdout.write(man_page_text+'\n')
-                    sys.exit(0)
-
-            elif argv[i].lower() == '-atoms':
-                if i+1 >= len(argv):
-                    raise InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n'
-                                     '       text which might appear in the "Atoms" section of a LAMMPS data file.\n')
-                fname_atoms = argv[i+1]
-                del(argv[i:i+2])
-
-            elif argv[i].lower() == '-bonds':
-                if i+1 >= len(argv):
-                    raise InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n'
-                                     '       text which might appear in the "Bonds" section of a LAMMPS data file.\n')
-                fname_bonds = argv[i+1]
-                del(argv[i:i+2])
-
-            elif argv[i].lower() == '-nbody':
-                if i+1 >= len(argv):
-                    raise InputError('Error: '+argv[i]+' flag should be followed by a file name\n')
-
-                    #raise InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n'
-                    #                 '       text which might appear in the "'+section_name+' section of a LAMMPS data file.\n')
-                fname_nbody = argv[i+1]
-                del(argv[i:i+2])
-
-            elif argv[i].lower() == '-nbodybytype':
-                if i+1 >= len(argv):
-                    raise InputError('Error: '+argv[i]+' flag should be followed by a file name\n')
-
-                    #raise InputError('Error: '+argv[i]+' flag should be followed by a file name containing\n'
-                    #                 '       text which might appear in the "'+section_name+' By Type" section\n'
-                    #                 '       of a LAMMPS data file.\n')
-                fname_nbodybytype = argv[i+1]
-                del(argv[i:i+2])
-
-            elif ((argv[i].lower() == '-atom-style') or 
-                (argv[i].lower() == '-atom_style')):
-                if i+1 >= len(argv):
-                    raise InputError('Error: '+argv[i]+' flag should be followed by a an atom_style name.\n'
-                                     '       (Or single quoted string which includes a space-separated\n'
-                                     '       list of column names.)\n')
-                atom_style = argv[i+1]
-                del(argv[i:i+2])
-
-            elif argv[i].lower() == '-prefix':
-                if i+1 >= len(argv):
-                    raise InputError('Error: '+argv[i]+' flag should be followed by a prefix string\n'
-                                     '       (a string you want to appear to the left of the integer\n'
-                                     '        which counts the bonded interactions you have generated.)\n')
-                prefix = argv[i+1]
-                del(argv[i:i+2])
-
-            elif argv[i].lower() == '-suffix':
-                if i+1 >= len(argv):
-                    raise InputError('Error: '+argv[i]+' flag should be followed by a suffix string\n'
-                                     '       (a string you want to appear to the right of the integer\n'
-                                     '        which counts the bonded interactions you have generated.)\n')
-                prefix = argv[i+1]
-                del(argv[i:i+2])
-
-            elif argv[i].lower() == '-subgraph':
-                if i+1 >= len(argv):
-                    raise InputError('Error: '+argv[i]+' flag should be followed by the name of a python file\n'
-                                     '       containing the definition of the subgraph you are searching for\n'
-                                     '       and it\'s symmetry properties.\n'
-                                     '       (See nbody_Dihedrals.py for example.)\n')
-                bond_pattern_module_name = argv[i+1]
-                # If the file name ends in ".py", then strip off this suffix.
-                bond_pattern_module_name=bond_pattern_module_name.rstrip('.py')
-                del(argv[i:i+2])
-
-            elif argv[i].lower() == '-section':
-                if i+1 >= len(argv):
-                    raise InputError('Error: '+argv[i]+' flag should be followed by the name of the LAMMPS\n'
-                                     '       Data section describing the type of interaction being generated.\n'
-                                     '       (For example: \"Angles\", \"Dihedrals\", \"Impropers\", etc...)\n')
-                section_name = argv[i+1]
-                del(argv[i:i+2])
-
-
-            elif argv[i].lower() == '-sectionbytype':
-                if i+1 >= len(argv):
-                    raise InputError('Error: '+argv[i]+' flag should be followed by the name of the\n'
-
-                                     '       write_once(\"???? By Type\") section describing how to create the\n'
-                                     '       interactions.  (For example: \"Angles By Type\", \"Dihedrals By Type\",\n'
-                                     '        \"Impropers By Type\", etc...  Note that this argument\n'
-                                     '        will contain spaces, so surround it with quotes.)\n')
-                
-                section_name_bytype = argv[i+1]
-                del(argv[i:i+2])
-
-            elif argv[i][0] == '-':
-                raise InputError('Error('+g_program_name+'):\n'
-                                 'Unrecogized command line argument \"'+argv[i]+'\"\n')
-            else:
-                i += 1
-
-        #if len(argv) == 1:
-        #    raise InputError('Error: Missing argument required.\n'
-        #                     '       The \"'+g_program_name+'\" program requires an argument containing the\n'
-        #                     '       name of a section from a LAMMPS data file storing bonded interactions.\n'
-        #                     '       (For example: "Angles", "Dihedrals", or "Impropers".)\n')
-        #                     #'        Note: The first letter of each section is usually capitalized.)\n'
-
-        if len(argv) == 1:
-            pass
-        elif len(argv) == 2:
-            section_name = argv[1]
-            section_name_bytype = section_name + ' By Type'
-            bond_pattern_module_name = 'nbody_'+section_name
-            del(argv[1:2])
-        else:
-            # if there are more than 2 remaining arguments,
-            problem_args = ['\"'+arg+'\"' for arg in argv[1:]]
-            raise InputError('Syntax Error('+g_program_name+'):\n\n'
-                             '       Problem with argument list.\n'
-                             '       The remaining arguments are:\n\n'
-                             '         '+(' '.join(problem_args))+'\n\n'
-                             '       (The actual problem may be earlier in the argument list.)\n')
-
-        if ((section_name == '') or
-            (section_name_bytype == '') or
-            (bond_pattern_module_name == '')):
-            raise InputError('Syntax Error('+g_program_name+'):\n\n'
-                             '       You have not defined the following arguments:\n'
-                             '       -section name\n'
-                             '       -sectionbytype namebytype\n'
-                             '       -subgraph pythonfile.py\n')
-
-        # ------------ Done parsing argument list ----------
-
-        if (fname_atoms or fname_bonds or fname_nbody or fname_nbodybytype):
-            output_full_DATA_file = False
-            lines_data = []
-        else:
-            output_full_DATA_file = True
-            lines_data = sys.stdin.readlines()
-
-        # Calculate the interactions and generate a list of lines of text
-
-        lines_new_interactions = \
-            GenInteractions_files(lines_data,
-                                  bond_pattern_module_name,
-                                  fname_atoms,
-                                  fname_bonds,
-                                  fname_nbody,
-                                  fname_nbodybytype,
-                                  section_name,
-                                  section_name_bytype,
-                                  atom_style,
-                                  prefix,
-                                  suffix,
-                                  report_progress=True)
-
-        # Print this text to the standard out.
-
-        # Question: Do we write out the entire DATA file, 
-        # or just the portion that was generated by this program?
-
-        if not output_full_DATA_file:
-            # ...then only print out the interactions which were generated
-            # by this program, omitting any lines from the original data file:
-
-            # (This is the way I usually run this program.)
-            for line in lines_new_interactions:
-                sys.stdout.write(line)
-
-
-        else:
-
-
-            # ...then print out the entire data file, deleting the "By Type" 
-            # section, and adding the generated lines of text to the corresponding
-
-            # If present, update the interaction counter at the beginning 
-            # of the LAMMPS data file.  (For example, if if 100 new "Angles" 
-            # interactions were generated, replace "2 Angles" with "102 Angles")
-            # 
-            for i in range(0, len(lines_data)):
-                line = lines_data[i].strip()
-                tokens = SplitQuotedString(line)
-
-                # updating the interaction counter
-                if ((len(tokens) == 2) and (tokens[1] == (section_name).lower())):
-                    tokens[0] = str(int(tokens[0]) + len(lines_new_interactions))
-                    lines_data[i] = ' '.join(tokens) + '\n'
-
-                # stop when you come to a section header
-                elif line in lammps_data_sections:
-                    #"lammps_data_sections" is defined in "extract_lammps_data.py"
-                    break
-
-
-            # locate the appropriate section of the data file
-            # (storing the type of interactions we just created)
-            i_nbody_a, i_nbody_b = \
-                FindDataSection(lines_data, section_name)
-
-            if i_nbody_a == -1:
-                if len(lines_new_interactions) > 0:
-                    # If not found, create a new section at the end of the file,
-                    # containing a section name followed by the list of lines
-                    lines_data += ['\n', section_name+'\n', '\n'] + \
-                                   lines_new_interactions + ['\n']
-            else:
-                # Insert the new lines into the existing section
-                lines_data[i_nbody_b:i_nbody_b] = lines_new_interactions
-
-            # Figure out where the "By Type" section is located 
-            # (so we skip over it)
-            i_bytype_a, i_bytype_b = \
-                FindDataSection(lines_data, section_name_bytype)
-
-            in_bytype_section = False
-            for i in range(0, len(lines_data)):
-                line = lines_data[i].strip()
-                # Omit all lines of text in the 'By Type' section (including the 
-                # header and commments or blank lines which immediately follow it.)
-                if line == section_name_bytype:
-                    in_bytype_section = True
-                elif i == i_bytype_b:
-                    in_bytype_section = False
-
-                if not in_bytype_section:
-                    sys.stdout.write(lines_data[i])
-
-    except (ValueError, InputError) as err:
-        sys.stderr.write('\n'+str(err)+'\n')
-        sys.exit(-1)
-
diff --git a/tools/moltemplate/src/nbody_by_type_lib.py b/tools/moltemplate/src/nbody_by_type_lib.py
deleted file mode 100644
index eca4ff3443..0000000000
--- a/tools/moltemplate/src/nbody_by_type_lib.py
+++ /dev/null
@@ -1,394 +0,0 @@
-#!/usr/bin/env python
-
-# Author: Andrew Jewett (jewett.aij at g mail)
-#         http://www.chem.ucsb.edu/~sheagroup
-# License: 3-clause BSD License  (See LICENSE.TXT)
-# Copyright (c) 2012, Regents of the University of California
-# All rights reserved.
-
-
-import sys
-from nbody_graph_search import *
-#from collections import namedtuple
-if sys.version < '2.7':
-    sys.stderr.write('--------------------------------------------------------\n'
-                     '----------------- WARNING: OLD PYTHON VERSION ----------\n'
-                     '  This program is untested on your python version ('+sys.version+').\n'
-                     '  PLEASE LET ME KNOW IF THIS PROGRAM CRASHES (and upgrade python).\n'
-                     '    -Andrew   2013-10-25\n'
-                     '--------------------------------------------------------\n'
-                     '--------------------------------------------------------\n')
-    from ordereddict import OrderedDict
-else:
-    from collections import OrderedDict
-from collections import defaultdict
-from ttree_lex import MatchesPattern, MatchesAll, InputError
-#import gc
-
-
-def GenInteractions_int(G_system, 
-                        g_bond_pattern,
-                        typepattern_to_coefftypes,
-                        canonical_order, #function to sort atoms and bonds
-                        atomtypes_int2str,
-                        bondtypes_int2str,
-                        report_progress = False): #print messages to sys.stderr?
-    """
-    GenInteractions() automatically determines a list of interactions 
-    present in a system of bonded atoms (argument "G_system"),
-    which satisfy the bond topology present in "g_bond_pattern", and 
-    satisfy the atom and bond type requirements in "typepattern_to_coefftypes".
-
-    Whenever a set of atoms in "G_system" are bonded together in a way which
-    matches "g_bond_pattern", and when the atom and bond types is consistent 
-    with one of the entries in "typepattern_to_coefftypes", the corresponding 
-    list of atoms from G_system is appended to the list of results.
-
-    These results (the list of lists of atoms participating in an interaction)
-    are organized according their corresponding "coefftype", a string 
-    which identifies the type of interaction they obey as explained above.
-    results are returned as a dictionary using "coefftype" as the lookup key.
-
-    Arguments:
-    
-     -- typepattern_to_coefftypes is a list of 2-tuples --
-    The first element of the 2-tuple is the "typepattern".
-    It contains a string describing a list of atom types and bond types.
-    The typepattern is associated with a "coefftype",
-    which is the second element of the 2-tuple.  This is a string 
-    which identifies the type of interaction between the atoms.  
-    Later on, this string can be used to lookup the force field 
-    parameters for this interaction elsewhere.)
-
-     -- Arguments: G_system, g_bond_pattern, atomtypes_int2str, bondtypes_int2str --
-
-    G_system stores a list of atoms and bonds, and their attributes in 
-    "Ugraph" format.  In this format:
-    Atom ID numbers are represented by indices into the G_system.verts[] list.
-    Bond ID numbers are represented by indices into the G_system.edges[] list.
-    Atom types are represented as integers in the G_system.verts[i].attr list.
-    Bond types are represented as integers in the G_system.edges[i].attr list.
-    They are converted into strings using
-    atomtypes_int2str, and bondtypes_int2str.
-
-    g_bond_pattern is a graph which specifies the type of bonding between
-    the atoms required for a match. It is in Ugraph format (however the 
-    atom and bond types are left blank.)
-
-    Atom and bond types are supplied by the user in string format. (These 
-    strings typically encode integers, but could be any string in principle.)
-    The string-version of the ith atom type is stored in 
-       atomtypes_int2str[ G_system.verts[i].attr ]
-    The string-version of the ith bond type is stored in 
-       bondtypes_int2str[ G_system.edges[i].attr ]
-
-     -- The "canonical_order" argument: --
-
-    The search for atoms with a given bond pattern often yields 
-    redundant matches.  There is no difference for example 
-    between the angle formed between three consecutively 
-    bonded atoms (named, 1, 2, 3, for example), and the
-    angle between the same atoms in reverse order (3, 2, 1). 
-    However both triplets of atoms will be returned by the subgraph-
-    matching algorithm when searching for ALL 3-body interactions.)
-
-    To eliminate this redundancy, the caller must supply a "canonical_order" 
-    argument.  This is a function which sorts the atoms and bonds in a way
-    which is consistent with the type of N-body interaction being considered.
-    The atoms (and bonds) in a candidate match are rearranged by the 
-    canonical_order().  Then the re-ordered list of atom and bond ids is 
-    tested against the list of atom/bond ids in the matches-found-so-far,
-    before it is added.
-
-    """
-
-    if report_progress:
-        startatomid = 0
-        sys.stderr.write('  searching for matching bond patterns:\n')
-        sys.stderr.write('    0%')
-
-    # Figure out which atoms from "G_system" bond together in a way which 
-    # matches the "g_bond_pattern" argument.  Organize these matches by 
-    # atom and bond types and store all of the non-redundant ones in
-    # the "interactions_by_type" variable.
-
-    gm = GraphMatcher(G_system, g_bond_pattern)
-
-    interactions_by_type = defaultdict(list)
-
-    for atombondids in gm.Matches():
-        # "atombondids" is a tuple.
-        #  atombondids[0] has atomIDs from G_system corresponding to g_bond_pattern
-        #     (These atomID numbers are indices into the G_system.verts[] list.)
-        #  atombondids[1] has bondIDs from G_system corresponding to g_bond_pattern
-        #     (These bondID numbers are indices into the G_system.edges[] list.)
-
-        # It's convenient to organize the list of interactions-between-
-        # atoms in a dictionary indexed by atomtypes and bondtypes.
-        # (Because many atoms and bonds typically share the same type, 
-        #  organizing the results this way makes it faster to check 
-        #  whether a given interaction matches a "typepattern" defined
-        #  by the user.  We only have to check once for the whole group.)
-
-        atombondtypes = \
-            (tuple([G_system.GetVert(Iv).attr for Iv in atombondids[0]]),
-             tuple([G_system.GetEdge(Ie).attr for Ie in atombondids[1]]))
-
-        interactions_by_type[atombondtypes].append(atombondids)
-
-        if report_progress:
-            # GraphMatcher.Matches() searches for matches in an order
-            # that selects a different atomid number from G_system, 
-            # starting at 0, and continuing up to the number of atoms (-1)
-            # in the system (G_system.nv-1), and using this as the first
-            # atom in the match (ie match[0][0]). This number can be used 
-            # to guess much progress has been made so far.
-            oldatomid = startatomid
-            startatomid = atombondids[0][0]
-            percent_complete = (100 * startatomid) // G_system.GetNumVerts()
-            # report less often as more progress made
-            if percent_complete <= 4:
-                old_pc = (100 * oldatomid) // G_system.GetNumVerts()
-                if percent_complete > old_pc:
-                    sys.stderr.write('  '+str(percent_complete)+'%')
-            elif percent_complete <= 8:
-                pc_d2    = (100 * startatomid) // (2*G_system.GetNumVerts())
-                oldpc_d2 = (100 * oldatomid)   // (2*G_system.GetNumVerts())
-                if pc_d2 > oldpc_d2:
-                    sys.stderr.write('  '+str(percent_complete)+'%')
-            elif percent_complete <= 20:
-                pc_d4    = (100 * startatomid) // (4*G_system.GetNumVerts())
-                oldpc_d4 = (100 * oldatomid)   // (4*G_system.GetNumVerts())
-                if pc_d4 > oldpc_d4:
-                    sys.stderr.write('  '+str(percent_complete)+'%')
-            else:
-                pc_d10    = (100 * startatomid) // (10*G_system.GetNumVerts())
-                oldpc_d10 = (100 * oldatomid)   // (10*G_system.GetNumVerts())
-                if pc_d10 > oldpc_d10:
-                    sys.stderr.write('  '+str(percent_complete)+'%')
-
-    if report_progress:
-        sys.stderr.write('  100%\n')
-        #sys.stderr.write('    ...done\n')
-        #sys.stderr.write('    Looking up available atom and bond types...')
-
-    #coefftype_to_atomids = defaultdict(list)
-    #abids_to_coefftypes = defaultdict(list)
-    coefftype_to_atomids = OrderedDict()
-    abids_to_coefftypes = OrderedDict()
-
-
-
-
-    # -------------------- reporting progress -----------------------
-    if report_progress:
-        # The next interval of code is not technically necessary, but it makes 
-        # the printed output easier to read by excluding irrelevant interactions
-        # Now, test each match to see if the atoms and bonds involved match
-        # any of the type-patterns in the "typepattern_to_coefftypes" argument.
-
-        types_atoms_all_str = set([])
-        types_bonds_all_str = set([])
-        for typepattern, coefftype in typepattern_to_coefftypes:
-            for atombondtypes, abidslist in interactions_by_type.items():
-                for Iv in atombondtypes[0]:
-                    types_atoms_all_str.add(atomtypes_int2str[Iv])
-                for Ie in atombondtypes[1]:
-                    types_bonds_all_str.add(bondtypes_int2str[Ie])
-    # ------------------ reporting progress (end) -------------------
-
-
-
-    count = 0
-    for typepattern, coefftype in typepattern_to_coefftypes:
-
-
-        # ------------------ reporting progress -----------------------
-        # The next interval of code is not technically necessary, but it makes 
-        # the printed output easier to read by excluding irrelevant interactions
-
-        if report_progress:
-
-            # Check to see if the atoms or bonds referred to in typepattern
-            # are (potentially) satisfied by any of the atoms present in the system.
-            # If any of the required atoms for this typepattern are not present
-            # in this system, then skip to the next typepattern.
-            atoms_available_Iv = [False for Iv in range(0, g_bond_pattern.GetNumVerts())]
-            for Iv in range(0, g_bond_pattern.GetNumVerts()):
-                for type_atom_str in types_atoms_all_str:
-                    if MatchesPattern(type_atom_str, typepattern[Iv]):
-                        atoms_available_Iv[Iv] = True
-            atoms_available = True
-            for Iv in range(0, g_bond_pattern.GetNumVerts()):
-                if not atoms_available_Iv[Iv]:
-                    atoms_available = False
-
-            bonds_available_Ie = [False for Ie in range(0, g_bond_pattern.GetNumEdges())]
-            for Ie in range(0, g_bond_pattern.GetNumEdges()):
-                for type_bond_str in types_bonds_all_str:
-                    if MatchesPattern(type_bond_str,
-                                      typepattern[g_bond_pattern.GetNumVerts()+Ie]):
-                        bonds_available_Ie[Ie] = True
-            bonds_available = True
-            for Ie in range(0, g_bond_pattern.GetNumEdges()):
-                if not bonds_available_Ie[Ie]:
-                    bonds_available = False
-
-            if atoms_available and bonds_available:
-
-                # Explanation:
-                # (Again) only if ALL of the atoms and bond requirements for
-                # this typepattern are satisfied by at least SOME of the atoms
-                # present in the this system, ...THEN print a status message.
-                # (Because for complex all-atom force-fields, the number of
-                # possible atom types, and typepatterns far exceeds the number
-                # of atom types typically present in the system.  Otherwise
-                # hundreds of kB of irrelevant information can be printed.)
-
-                sys.stderr.write('    checking '+coefftype+' type requirements:'
-                                 #' (atom-types,bond-types) '
-                                 '\n     '+str(typepattern)+'\n')
-
-        # ------------------ reporting progress (end) -------------------
-
-
-
-
-
-        for atombondtypes, abidslist in interactions_by_type.items():
-            # express atom & bond types in a tuple of the original string format
-            types_atoms  = [atomtypes_int2str[Iv] for Iv in atombondtypes[0]]
-            types_bonds  = [bondtypes_int2str[Ie] for Ie in atombondtypes[1]]
-            type_strings = types_atoms + types_bonds
-            # use string comparisons to check for a match with typepattern
-            if MatchesAll(type_strings, typepattern): #<-see "ttree_lex.py"
-                for abids in abidslist:
-
-                    # Re-order the atoms (and bonds) in a "canonical" way. 
-                    # Only add new interactions to the list after re-ordering 
-                    # them and checking that they have not been added earlier.
-                    # (...well not when using the same coefftype at least.
-                    #  This prevents the same triplet of atoms from 
-                    #  being used to calculate the bond-angle twice: 
-                    #  once for 1-2-3 and 3-2-1, for example.)
-                    abids = canonical_order(abids)
-                    redundant = False
-                    if abids in abids_to_coefftypes:
-                        coefftypes = abids_to_coefftypes[abids]
-                        if coefftype in coefftypes:
-                            redundant = True
-
-                    if not redundant:
-                        # (It's too bad python does not
-                        #  have an Ordered defaultdict)
-                        if coefftype in coefftype_to_atomids:
-                            coefftype_to_atomids[coefftype].append(abids[0])
-                        else:
-                            coefftype_to_atomids[coefftype]=[abids[0]]
-                        if abids in abids_to_coefftypes:
-                            abids_to_coefftypes[abids].append(coefftype)
-                        else:
-                            abids_to_coefftypes[abids] = [coefftype]
-                        count += 1
-
-    if report_progress:
-        sys.stderr.write('  (found '+
-                         str(count)+' non-redundant matches)\n')
-
-    return coefftype_to_atomids
-
-
-
-
-
-
-
-
-def GenInteractions_str(bond_pairs,
-                        g_bond_pattern,
-                        typepattern_to_coefftypes,
-                        canonical_order, #function to sort atoms and bonds
-                        atomids_str,
-                        atomtypes_str,
-                        bondids_str,
-                        bondtypes_str,
-                        report_progress = False): #print messages to sys.stderr?
-
-
-    assert(len(atomids_str) == len(atomtypes_str))
-    assert(len(bondids_str) == len(bondtypes_str))
-    # The atomids and atomtypes and bondtypes are strings.
-    # First we assign a unique integer id to each string.
-
-    atomids_str2int = {}
-    atomtypes_str2int = {}
-    atomtypes_int2str = []
-    atomtype_int = 0
-    for i in range(0, len(atomids_str)):
-        if atomids_str[i] in atomids_str2int:
-            raise InputError('Error: multiple atoms have the same id ('+
-                             str(atomids_str[i])+')')
-        atomids_str2int[atomids_str[i]] = i
-        #atomtypes_int = len(atomtypes_int)+1
-        if (not (atomtypes_str[i] in atomtypes_str2int)):
-            atomtypes_str2int[atomtypes_str[i]] = atomtype_int
-            atomtypes_int2str.append(atomtypes_str[i])
-            atomtype_int += 1
-        #atomtypes_int.append(atomtype_int)
-
-    bondids_str2int = {}
-    bondtypes_str2int = {}
-    bondtypes_int2str = []
-    bondtype_int = 0
-    for i in range(0, len(bondids_str)):
-        if bondids_str[i] in bondids_str2int:
-            raise InputError('Error: multiple bonds have the same id ('+
-                             str(bondids_str[i])+')')
-        bondids_str2int[bondids_str[i]] = i
-        #bondtype_int = len(bondtypes_int)+1
-        if (not (bondtypes_str[i] in bondtypes_str2int)):
-            bondtypes_str2int[bondtypes_str[i]] = bondtype_int
-            bondtypes_int2str.append(bondtypes_str[i])
-            bondtype_int += 1
-
-    # Now convert "bond_pairs" into the UGraph format
-    G_system = Ugraph()
-    for iv in range(0, len(atomtypes_str)):
-        G_system.AddVertex(iv, atomtypes_str2int[atomtypes_str[iv]])
-
-    for ie in range(0, len(bond_pairs)):
-        atomid1_str  = bond_pairs[ie][0]
-        atomid2_str  = bond_pairs[ie][1]
-        if (atomid1_str not in atomids_str2int):
-            raise InputError('Error in Bonds Section:\n'
-                             '  '+atomid1_str+' is not defined in Atoms section\n')
-        if (atomid2_str not in atomids_str2int):
-            raise InputError('Error in Bonds Section:\n'
-                             '  '+atomid2_str+' is not defined in Atoms section\n')
-        G_system.AddEdge(atomids_str2int[atomid1_str],
-                         atomids_str2int[atomid2_str],
-                         bondtypes_str2int[bondtypes_str[ie]])
-
-    coefftype_to_atomids_int = GenInteractions_int(G_system,
-                                                   g_bond_pattern,
-                                                   typepattern_to_coefftypes,
-                                                   canonical_order,
-                                                   atomtypes_int2str,
-                                                   bondtypes_int2str,
-                                                   report_progress)
-    coefftype_to_atomids_str = OrderedDict()
-    for coefftype, atomidss_int in coefftype_to_atomids_int.items():
-        if report_progress:
-            sys.stderr.write('    processing coefftype: '+str(coefftype)+'\n')
-        for atomids_int in atomidss_int:
-            if coefftype in coefftype_to_atomids_str:
-                coefftype_to_atomids_str[coefftype].append(
-                [atomids_str[iv] for iv in atomids_int])
-            else:
-                coefftype_to_atomids_str[coefftype] = \
-                [[atomids_str[iv] for iv in atomids_int]]
-        #gc.collect()
-
-    return coefftype_to_atomids_str
-
-
diff --git a/tools/moltemplate/src/nbody_fix_ttree_assignments.py b/tools/moltemplate/src/nbody_fix_ttree_assignments.py
deleted file mode 100755
index 46f9efa337..0000000000
--- a/tools/moltemplate/src/nbody_fix_ttree_assignments.py
+++ /dev/null
@@ -1,149 +0,0 @@
-#!/usr/bin/env python
-
-"""
-nbody_fix_ttree_assignments.py
-       
-This is an ugly little script which was not intended to be run by end users.
-
-Typical usage:
-
-nbody_fix_ttree_assignments.py "angles" new_Angles.template \
-  < ttree_assignments.txt > ttree_assigmnents_new.txt
-
-What it does:
-
-In this example, this program extracts the first column from 
-"new_Angles.template", and appends to it the first column from 
-the lines in ttree_assignments.txt containing "@angle:".
-Then it adds a second column which is just a sequence of integers
-counting upwards.
-Finally it inserts this 2-column text into the appropriate place in a 
-ttree_assignments.txt file, replacing the original @angle variables
-with the new ones (followed by the renumbered original).
-
-
-   AWK/GREP equivalent 
-This program is roughly equivalent to the following lines of awk/grep:
-
-awk 'BEGIN{i=-1} {if(substr($0,0,8)=="$/angle") i=NR; if (i==-1){print $0}}'\
-    < ttree_assignments.txt > ttree_assignments_new.txt
-
-awk '{print $1}' < new_Angles.template > Angles_column1.txt
-grep '$/angle:' ttree_assignments.txt | awk '{print $1}' >> Angles_column1.txt
-awk '{print $1 "  " NR}' <  Angles_column1.txt >> ttree_assignments_new.txt
-
-awk 'BEGIN{found=0;passed=0} {if(substr($0,0,8)=="$/angle") found=1; 
-                              else {if (found) {passed=1}} 
-                              if (passed) print $0}' \
-          < ttree_assignments.txt >> ttree_assignments_new.txt
-
-I wrote this python script (instead of using awk) just to handle quoted stings
-(and strings with other fancy characters and escape sequences).
-
-"""
-
-import sys
-from ttree_lex import SplitQuotedString, EscCharStrToChar, SafelyEncodeString, InputError
-
-g_program_name = __file__.split('/')[-1]
-
-try:
-    if (len(sys.argv) != 3):
-        raise InputError('Error running  \"'+g_program_name+'\"\n'
-                         '   Wrong number of arguments.\n'
-                         '   (This is likely a programmer error.\n'
-                         '    This script was not intended to be run by end users.)\n')
-
-    cat_name = sys.argv[1] 
-    f = open(sys.argv[2])
-    lines_generated = f.readlines()
-    f.close()
-
-    # Selections are simply lists of 2-tuples (pairs) 
-    #f = open('ttree_assignments.txt','r')
-    #lines_bindings = f.readlines()
-    #f.close()
-    lines_bindings = sys.stdin.readlines()
-
-    # Figure out which lines in the 'ttree_assignments.txt' file
-    # contain the variables of the type you are looking for.
-    # Make note of the relevant line numbers
-    i_preexisting_begin = -1
-    i_preexisting_end = -1
-    in_section = False
-    possible_cat_names = set(['$'+cat_name, '$/'+cat_name, '${'+cat_name, '${/'+cat_name])
-
-    preexisting_interaction_list = []
-    for i in range(0, len(lines_bindings)):
-        line = lines_bindings[i].strip()
-        tokens = SplitQuotedString(line)  #strip comments, handle quotes
-        if len(tokens) == 2:
-            before_colon = tokens[0].split(':')[0]
-            if before_colon in possible_cat_names:
-                if i_preexisting_begin == -1:
-                    i_preexisting_begin = i
-                    in_section = True
-            else:
-                if in_section:
-                    i_preexisting_end = i
-                in_section = False
-
-    if i_preexisting_end == -1:
-        i_preexisting_end = len(lines_bindings)
-
-    if i_preexisting_begin == -1:
-        for line in lines_bindings:
-            sys.stdout.write(line)
-    else:
-        # write out all the lines in the original file up until the point where
-        # the variables in the category we are looking for were encountered
-        for i in range(0, i_preexisting_begin):
-            sys.stdout.write(lines_bindings[i])
-
-    sys.stderr.write('  (adding new lines)\n')
-
-    # Now add some new lines (2-column format).
-    # As with any ttree_assignment.txt file:
-    #   The first column has our generated variable names
-    #   The second column has the counter assigned to that variable
-    new_counter = 1
-    for line_orig in lines_generated:
-        line = line_orig.strip()
-        if len(line) > 0:
-            tokens = SplitQuotedString(line)  #strip comments, handle quotes
-            sys.stdout.write(tokens[0]+'  '+str(new_counter)+'\n')
-            new_counter += 1
-
-    sys.stderr.write('  (adding pre-exisiting lines)\n')
-    if i_preexisting_begin != -1:
-        # Append the original pre-existing interactions of that type, but assign
-        # them to higher numbers.  (Hopefully this helps to make sure that these
-        # assignments will override any of the automatic/generated assignments.)
-        # As with any ttree_assignment.txt file:
-        #   The first column has our generated variable names
-        #   The second column has the counter assigned to that variable
-
-        #sys.stderr.write('  i_preexisting_begin='+
-        #                 str(i_preexisting_begin)+
-        #                 ' i_preexisting_end='+str(i_preexisting_end)+'\n')
-
-        for i in range(i_preexisting_begin, i_preexisting_end):
-            line = lines_bindings[i].strip()
-            tokens = SplitQuotedString(line)  #strip comments, handle quotes
-            if len(tokens) == 2:
-                sys.stdout.write(tokens[0]+'  '+str(new_counter)+'\n')
-                new_counter += 1
-
-        #sys.stderr.write('  (writing pre-exisiting lines)\n')
-
-        # write out all the lines in the original file after this point.
-        for i in range(i_preexisting_end, len(lines_bindings)):
-            sys.stdout.write(lines_bindings[i])
-
-    sys.exit(0)
-
-
-except (ValueError, InputError) as err:
-    sys.stderr.write('\n'+str(err)+'\n')
-    sys.exit(-1)
-
diff --git a/tools/moltemplate/src/nbody_graph_search.py b/tools/moltemplate/src/nbody_graph_search.py
deleted file mode 100644
index 06f06b7d65..0000000000
--- a/tools/moltemplate/src/nbody_graph_search.py
+++ /dev/null
@@ -1,976 +0,0 @@
-# Author: Andrew Jewett (jewett.aij at g mail)
-#         http://www.chem.ucsb.edu/~sheagroup
-# License: 3-clause BSD License  (See LICENSE.TXT)
-# Copyright (c) 2012, Regents of the University of California
-# All rights reserved.
-
-
-#__all__ = ['Ugraph', 'GraphMatcher', 'DFS', 'GenError', 'GraphError', 'Disconnected', 'NotUndirected']
-
-
-import sys
-import copy
-from operator import itemgetter
-
-
-class GenError(Exception):
-    """ 
-    An exception class containing string for error reporting.
-
-    """
-    def __init__(self, err_msg):
-        self.err_msg = err_msg
-    def __str__(self):
-        return self.err_msg
-    def __repr__(self):
-        return str(self)
-
-class GraphError(GenError):
-    """ 
-    An exception class containing a graph and a string for error reporting.
-
-    """
-    def __init__(self, g, err_msg):
-        GenError.__init__(self, err_msg)
-        self.g = g
-    def __str__(self):
-        g_str = str(g)
-        # If the string representation of the graph is too 
-        # large to fit in one screen, truncate it
-        g_str_lines = g_str.split('\n')
-        if (len(g_str_lines) > 12):
-            g_str_lines = g_str_lines[0:12] + [' ...(additional lines not shown)]']
-            g_str = '\n'.join(g_str_lines)
-        return 'Problem with graph:\n'+g_str+'\n'+self.err_msg
-    def __repr__(self):
-        return str(self)
-
-class Disconnected(GraphError):
-    def __init__(self, g, err_msg):
-        GraphError.__init__(self, g, err_msg)
-
-class NotUndirected(GraphError):
-    def __init__(self, g, err_msg):
-        GraphError.__init__(self, g, err_msg)
-
-
-
-class Edge(object):
-    __slots__=["start","stop","attr"]
-    def __init__(self, 
-                 iv_start, # edge starts here (index into vertex list)
-                 iv_stop,   # edge ends here (index into vertex list)
-                 attr=None): # edges have an optional type attribute
-        self.start = iv_start
-        self.stop  = iv_stop
-        self.attr = attr
-    def __str__(self):
-        return '('+str(self.start)+','+str(self.stop)+')'
-    def __repr__(self):
-        return str(self)
-
-
-class Vertex(object):
-    __slots__=["attr"]
-    def __init__(self, attr=None):
-        self.attr = attr
-
-
-
-
-class Dgraph(object):
-    """
-    This class is a minimal implementation of a directed graph.
-    Vertices and edges are accessed by integer index only (beginning at 0).
-    Multiple edges connecting the same pair of vertices are allowed.
-    (One would use the AddEdge() member function to accomplish this.)
-    Both vertices and edges have an optional "attr" attribute.
-
-    """
-
-    NULL = -1  # forbidden vertex id number (used several places)
-
-    def __init__(self, edgelist=None):
-        """ 
-        The constructor accepts an optional neighborlist argument.
-        This is a simple list of neighbors for every vertex in the graph
-        and it completely defines the topology of the graph.
-        (Vertex and edge attributes can be specified later.)
-
-        Alternatley, you can leave the neighborlist argument blank,
-        and build the graph one vertex at a time later
-        using the "AddVertex()" and "AddEdge()" commands.
-        (AddEdge() commands must be issued strictly after 
-         all vertices have been defined.)
-
-        """
-
-        if edgelist == None:
-            self.verts = []
-            self.edges = []
-            self.nv = 0 #integer keeps track of # of vertices = len(self.verts)
-            self.ne = 0 #integer keeps track of # of edges    = len(self.edges)
-            self.neighbors = [] # The adjacency list.
-
-        else:
-            # Parse the edge-list format:
-            iv_max = 0 # <-- what's the vertex with the maximum id number?
-            for i in range(0, len(edgelist)):
-                iv = edgelist[i][0]
-                jv = edgelist[i][1]
-                if ((iv < 0) or (jv < 0)):
-                    raise(GenError('Error in Dgraph.__init__: Negative vertex number pair encountered: ('+str(iv)+','+str(jv)+')'))
-                if iv > iv_max:
-                    iv_max = iv
-                if jv > iv_max:
-                    iv_max = jv
-
-            self.nv = iv_max+1
-            self.verts = [Vertex() for iv in range(0, self.nv)]
-            self.edges = []
-            self.ne = 0
-            self.neighbors = [[] for iv in range(0, self.nv)]
-
-            for i in range(0, len(edgelist)):
-                iv = edgelist[i][0]
-                jv = edgelist[i][1]
-                self.neighbors[iv].append(self.ne)
-                self.edges.append(Edge(iv, jv))
-                self.ne += 1
-            assert(self.ne == len(self.edges))
-
-            self.SortNeighborLists()
-
-
-    def AddVertex(self, iv=-1, attr=None):
-        """ 
-        Add a vertex to the graph.
-        (Edges connected to this vertex must be added later using "AddEdge()"
-         All vertices should be added before "AddEdge()" is ever invoked.)
-
-        Optional "attr" argument allows you to set the attribute of this vertex.
-        (for example, in a molecule this might correspond to the type of atom
-         in the molecule).
-
-        Optional "iv" argument allows you to specify the index of that vertex.
-        Vertices can be added in any order, but thei vertex id numbers
-        should eventually fill the range from 0 to self.nv-1.
-
-        """
-        if iv == -1: # if iv unspecified, put the vertex at the end of the list
-            iv = self.nv
-
-        if iv < self.nv:
-            self.verts[iv].attr = attr
-        else:
-            # In case there is a gap between iv and nv, fill it with blanks
-            self.verts +=        ([Vertex()] * ((1 + iv) - self.nv))
-            self.neighbors += ([[]] * ((1 + iv) - self.nv))
-            self.verts[iv].attr = attr
-            self.nv = iv+1
-            assert(self.nv == len(self.verts))
-            assert(self.nv == len(self.neighbors))
-
-
-    def AddEdge(self, iv, jv, attr=None, remove_duplicates=False):
-        """
-        Add an edge to graph connecting vertex iv to jv.
-        (both are integers from 0 to self.nv-1)
-        This function must not be called until all vertices have been added.
-        If the edge is already present (and remove_duplicates==True),
-        no new edge will be added.
-
-        """
-        if remove_duplicates:
-            for je in self.neighbors[iv]:
-                if jv == self.edges[je].stop:
-                    return  # In that case, do nothing, the edge is already present
-        self.edges.append(Edge(iv, jv, attr))
-        self.neighbors[iv].append(self.ne)
-        self.ne += 1
-        assert(self.ne == len(self.edges))
-
-
-    def ReorderVerts(self, vpermutation, invert=False):
-        """
-        This function allows the user to re-order (relabel) the vertices
-        in a graph, making the necessary changes to the 
-        self.verts, self.edges, and self.neighbors lists.
-        By default (invert=False).  The vpermutation is a list 
-        from 1 to self.nv which is interpreted this way:
-            iv = vpermutation[iv_orig]
-        where "iv" and "iv_orig" are the vertex id numbers before 
-        and after the mapping (which also corresponds to its 
-        position in the self.verts and self.neighbors arrays).
-
-        """
-        assert(len(self.verts) == self.nv)
-        assert(len(self.edges) == self.ne)
-        assert(len(vpermutation) == self.nv)
-
-        if (invert):
-            vperm = [-1 for iv in vpermutation]
-            for iv in range(0, self.nv):
-                vperm[ vpermutation[iv] ] = iv
-        else:
-            vperm = vpermutation
-
-        orig_verts = [vert for vert in self.verts]
-        for iv_old in range(0, self.nv):
-            iv = vperm[iv_old]
-            self.verts[iv] = orig_verts[iv_old]
-            
-        for ie in range(0, self.ne):
-            self.edges[ie].start = vperm[self.edges[ie].start]
-            self.edges[ie].stop  = vperm[self.edges[ie].stop]
-
-        orig_neighbors = [nlist for nlist in self.neighbors]
-        # self.neighbors is a 2-d array.
-        # We need to re-sort "self.neighbors" because the first index is 
-        # a vertex id number, and these id numbers have been permuted. 
-        # However, there's no need to sort the contents of each sub-array 
-        # (self.neighbors[iv]), because these are edge id numbers (indices into
-        # the self.edges[] array). These edge index numbers are never altered.
-        # (However the entries stored in self.edges were modified earlier.)
-        for iv_old in range(0, self.nv):
-            iv = vperm[iv_old]
-            self.neighbors[iv] = orig_neighbors[iv_old]
-
-        # Optional:
-        self.SortNeighborLists()
-
-
-    def ReorderEdges(self, epermutation, invert=False):
-        """
-        This function allows the user to re-order (relabel) the 
-        edges in a graph, making the necessary changes to the 
-        self.edges and self.neighbors lists.
-        By default (invert=False).  The epermutation is a list 
-        from 1 to self.ne which is interpreted this way:
-            ie = epermutation[ie_orig]
-        where "ie" and "ie_orig" are the edge id numbers before 
-        and after the mapping (which also corresponds to that edge's
-        position in the self.edges array).
-            (Minor detail: Recall that in this code, Ugraphs
-        are implemented by placing two (directed) edges between each pair of 
-        connected, adjacent vertices, which point back-and-forth between them.
-        Consequently the list of edges in self.edges is often typically
-        twice as large you might expect.)
-
-        """
-        assert(len(self.verts) == self.nv)
-        assert(len(self.edges) == self.ne)
-        assert(len(epermutation) == self.ne)
-
-        if (invert):
-            eperm = [-1 for ie in epermutation]
-            for ie in range(0, self.ne):
-                eperm[ epermutation[ie] ] = ie
-        else:
-            eperm = epermutation
-
-        orig_edges = [edge for edge in self.edges]
-        for ie_old in range(0, self.ne): 
-            ie = eperm[ie_old]
-            self.edges[ie] = orig_edges[ie_old]
-
-        for iv in range(0, self.nv):
-            for j in range(0, len(self.neighbors[iv])):
-                je_old = self.neighbors[iv][j]
-                self.neighbors[iv][j] = eperm[je_old]
-
-    def SortNeighborLists(self):
-        assert(self.nv == len(self.neighbors))
-        for iv in range(0, self.nv):
-            #Back when self.neighbors was just a 2-dimensional list of 
-            #vertex id numbers, then the following line would have worked:
-            #  self.neighbors[iv].sort()
-
-            # ugly python code alert:
-            #Unfortunately, we had to change the format of self.neighbors. Now
-            #it is a list of indices into the self.edges array ("ie" numbers).
-            #We want to sort the "ie" numbers by the vertices they point to.
-            #self.edge[ie].start should point to the current vertex (hopefully).
-            #self.edge[ie].stop should point to the vertex it's attached to.
-            #So we want to sort the ie's in self.neighbors by self.edge[ie].stop
-            #Create a temporary array of 2-tuples (ie, jv)
-            nlist = [(ie, self.edges[ie].stop)
-                     for ie in self.neighbors[iv]]
-            self.neighbors[iv] = [ie for ie,jv in sorted(nlist, 
-                                                         key=itemgetter(1))]
-
-    def FindEdge(self, istart, istop):
-        """
-        A simple function looks up the edge id number 
-        corresponding to an edge connecting vertex istart to istop.
-        If not present returns Dgraph.NULL.
-
-        """
-        iv = istart
-        for je in self.neighbors[iv]:
-            jv = self.edges[je].stop
-            if jv == istop:
-                return je
-        return Dgraph.NULL
-
-    def GetVert(self, iv):
-        return self.verts[iv]
-
-    def GetEdge(self, ie):
-        return self.edges[ie]
-
-    def GetNumVerts(self):
-        return self.nv
-
-    def GetNumEdges(self):
-        return self.ne
-
-    # Commenting out.  I think it's clearer to use python's deepcopy instead
-    #def makecopy(self):
-    #    new_copy = Ugraph()
-    #    new_copy.verts = [vertex for vertex in self.verts]
-    #    new_copy.edges = [  edge for edge   in self.edges]
-    #    new_copy.neighbors = [nlist for nlist in self.neighbors]
-    #    new_copy.nv = self.nv
-    #    new_copy.ne = self.ne
-    #    return new_copy
-
-
-    def __str__(self):
-        # Print the graph as a list of neighbor-lists.
-        # (Note: This is the same format as the first argument to __init__().
-        #        The Vertex.attr and Edge.attr attributes are not printed.)
-        l = ['([']
-        for iv in range(0, self.nv):
-            l.append('[')
-            for j in range(0, len(self.neighbors[iv])):
-                je = self.neighbors[iv][j]
-                jv = self.edges[je].stop
-                l.append(str(jv))
-                if j < len(self.neighbors[iv])-1:
-                    l.append(', ')
-                else:
-                    l.append(']')
-            if iv < self.nv-1:
-                l.append(',\n  ')
-            else:
-                l.append(']')
-        l.append(',\n [')
-        for ie in range(0, self.ne):
-            l.append(str(self.edges[ie]))
-            if ie < self.ne-1:
-                l.append(', ')
-            else:
-                l.append('])\n')
-        return ''.join(l)
-
-    def __repr__(self):
-        return str(self)
-
-
-
-
-
-
-class Ugraph(Dgraph):
-    """
-    This class is a minimal implementation of an undirected graph.
-    Vertices and edges are accessed by integer index only (beginning at 0).
-    Multiple edges connecting the same pair of vertices are allowed.
-    (One would use the AddEdge() member function to accomplish this.)
-    Both vertices and edges have an optional "attr" attribute.
-
-        Undirected graphs (Ugraphs) are represented internally as 
-        directed graphs.  This means that for every edge in the Ugraph, 
-        connecting vertex 2 to 3, for example, two edges are stored 
-        internally, (2 -> 3,   and   3 -> 2), 
-        Edges which begin and end at the same vertex are stored only once.)
-
-    """
-
-    def __init__(self, edgelist=None):
-        Dgraph.__init__(self, edgelist)
-
-        # Now add the extra edges which point in the reverse direction.
-        neu = self.ne
-        ned = self.ne
-        for ieu in range(0, self.ne):
-            iv   = self.edges[ieu].start
-            jv   = self.edges[ieu].stop
-            if iv != jv: 
-                ned += 1
-
-        self.ieu_to_ied = [Dgraph.NULL for ieu in range(0, neu)]
-        self.ied_to_ieu = [Dgraph.NULL for ied in range(0, ned)]
-
-        ied_redundant = neu
-        for ie in range(0, neu):
-            iv   = self.edges[ie].start
-            jv   = self.edges[ie].stop
-            attr = self.edges[ie].attr
-            self.ieu_to_ied[ie] = ie
-            self.ied_to_ieu[ie] = ie
-
-            if iv != jv: 
-               # Then create another edge which points in the reverse direction
-                Dgraph.AddEdge(self, jv, iv, attr) # <--this increments self.ne
-                self.ied_to_ieu[ied_redundant] = ie
-                ied_redundant += 1
-
-        self.neu = neu
-        assert(self.ne == ned)
-
-
-    def AddEdge(self, iv, jv, attr=None, remove_duplicates=False):
-        """
-        Add an edge to an undirected graph connecting vertices iv and jv.
-        If the edge is already present (and remove_duplicates==True),
-        no new edge will be added.
-
-        Note: Undirected Ugraphs are implemented by creating two separate 
-              digraph edges that conect iv->jv  and jv->iv.
-
-        """
-
-        self.ieu_to_ied.append( len(self.edges) )
-        Dgraph.AddEdge(self, iv, jv, attr, remove_duplicates)
-        self.ied_to_ieu.append( self.neu )
-        if jv != iv:
-            Dgraph.AddEdge(self, jv, iv, attr, remove_duplicates)
-            self.ied_to_ieu.append( self.neu )
-        self.neu += 1
-
-        assert(len(self.ieu_to_ied) == self.neu)
-        assert(len(self.ied_to_ieu) == len(self.edges))
-
-
-
-    def ReorderEdges(self, epermutation, invert=False):
-        Dgraph.ReorderEdges(self, epermutation, invert)
-
-        # Now update the 
-        # self.ieu_to_ied and 
-        # self.ied_to_ieu lookup tables:
-
-        if (invert): # (first invert the permutation if necessary)
-            eperm = [-1 for ie in epermutation]
-            for ie in range(0, self.ne):
-                eperm[ epermutation[ie] ] = ie
-        else:
-            eperm = epermutation
-        #epermutation.reverse()
-
-        ieu_to_ied_orig = [ied for ied in self.ieu_to_ied]
-        ied_to_ieu_orig = [ieu for ieu in self.ied_to_ieu]
-
-        for ieu in range(0, self.neu):
-            ied_old = ieu_to_ied_orig[ieu] 
-            ied     = eperm[ied_old]
-            self.ieu_to_ied[ieu] = ied
-        for ied_old in range(0, self.ne):
-            ieu = ied_to_ieu_orig[ied_old]
-            ied = eperm[ied_old]
-            self.ied_to_ieu[ied] = ieu
-
-        eperm = epermutation
-
-
-    def LookupDirectedEdgeIdx(self, ieu):
-        return self.ieu_to_ied[ieu]
-
-
-    def LookupUndirectedEdgeIdx(self, ied):
-        return self.ied_to_ieu[ied]
-
-    #def GetVert(self, iv):    <-- (inherited from parent)
-    #    return self.verts[iv]
-
-    def GetEdge(self, ieu):
-        ied = self.ieu_to_ied[ieu]
-        return self.edges[ied]
-
-    #def GetNumVerts(self):    <-- (inherited from parent)
-    #    return self.nv
-
-    def GetNumEdges(self):
-        return self.neu
-
-    def FindEdge(self, istart, istop):
-        """
-        A simple function looks up the (undirected) edge id number 
-        corresponding to an edge connecting vertices istart and istop.
-        If not present returns Dgraph.NULL.
-
-        To find the corresponding entry in the self.edges[] list, 
-        you can either:
-            use the LookupDirectedEdge() lookup function
-             or
-            you can use the parent-class' version of this function
-            Dgraph.FindEdge(self, istart, istop) which returns 
-            this number by default.
-
-        """
-        ied = Dgraph.FindEdge(self, istart, istop)
-        ieu = self.LookupUndirectedEdgeIdx(ied)
-        return ieu
-
-
-    def CalcEdgeLookupTable(self):
-        """ 
-        COMMENT: THIS NEXT FUNCTION IS PROBABLY NOT NECESSARY AND MIGHT BE
-                 REMOVED AT A LATER TIME WHEN I FIGURE OUT A BETTER WAY.
-
-        Because undirected graphs (Ugraphs) are implemented as directed graphs
-        (Dgraphs) with redundant edges, they may have some extra edges which 
-        the user never explicitly asked for.  
-        There is some confusion about whether the i'th edge refers to
-        the i'th undirected edge that the user explicitly added, or 
-        the i'th directed edge which is stored internally.
-
-           (The number of directed edges is usually twice the number of
-           edges that the user asked for.  But not always, because edges
-           wich start and end at the same vertex are only represented once.)
-
-        This function calculates lookup tables to translate between 
-        the two edge numbering systems:
-
-        self.ieu_to_ied[ieu] returns a directed edge id number,
-                             (which is an index into the self.edges list)
-                             corresponding to the ieu'th undirected edge
-                             which was explicitly added by the caller.
-                                   
-        self.ied_to_ieu[ied] takes a directed edge id number (ied,
-                             an index into the self.edges list)
-                             and returns the undirected edge number,
-                             which is allways <= ied
-
-        """        
-
-        self.ieu_to_ied = []
-        self.ied_to_ieu = [Ugraph.NULL for ied in range(0, self.ne)]
-        for ied in range(0, self.ne):
-            iv = self.edges[ied].start
-            jv = self.edges[ied].stop
-            ieu = len(self.ieu_to_ied)
-            self.ied_to_ieu[ied] = ieu
-            if iv <= jv:
-                self.ieu_to_ied.append(ied)
-
-
-
-
-def SortVertsByDegree(g):
-    vert_numneighbors = [(iv, len(g.neighbors[iv])) for iv in range(0, g.nv)]
-    vert_numneighbors.sort(key=itemgetter(1))
-    order = [vert_numneighbors[iv][0] for iv in range(0, g.nv)]
-    g.ReorderVerts(order, invert=True)
-
-
-
-class DFS(object):
-    """
-    This class contains a member function (Order()) calculates the order
-    of vertices visited in a depth-first-search over a connected graph.
-
-    """
-
-    def __init__(self, g):
-        self.g = g
-        self.sv = 0 #integer sv keeps track of how many vertices visited so far
-        self.se = 0 #integer se keeps track of how many edges visited so far
-        self.vvisited=[False for iv in range(0, self.g.nv)] # verts visited
-        self.vorder =[Dgraph.NULL for iv in range(0, self.g.nv)] #search order
-        self.evisited=[False for ie in range(0, self.g.ne)] # edges visited
-        self.eorder =[Dgraph.NULL for ie in range(0, self.g.ne)] #search order
-
-    def Reset(self):
-        self.sv = 0
-        self.se = 0
-        for iv in range(0, self.g.nv):
-            self.vvisited[iv] = False
-            self.vorder[iv]   = Dgraph.NULL
-        for ie in range(0, self.g.ne):
-            self.evisited[ie] = False
-            self.eorder[ie]   = Dgraph.NULL
-
-    def Order(self, starting_node=0):
-        """
-        VisitOrder(starting_node)
-        generates a list of integers from 0 to self.g.nv-1 (=#vertices minus 1)
-        which represents the order in which the vertices would be visited
-        during a Depth-First-Search.
-
-        The first vertex visited is specified by the "starting_node" argument
-        (an integer (from 0 to g.nv-1)).
-
-        """
-        self.Reset()
-        # The first vertex to be visited should be the starting_node
-        self.vorder[0] = starting_node
-        self.vvisited[starting_node] = True
-        self.sv = 1
-        self._Order(starting_node)
-        if self.sv != self.g.nv:
-            raise(Disconnected(self.g, "Error(Order): "+
-                               "The input graph is not connected."))
-        assert(self.se == self.g.ne)
-        return ([iv for iv in self.vorder], [ie for ie in self.eorder])
-        #return self.order
-
-    def _Order(self, iv):
-        """
-        _Order() is a recursive function which carries out a
-        Depth-First-Search over the graph "self.g", starting with vertex iv.
-
-        """
-        for je in self.g.neighbors[iv]:
-            jv = self.g.edges[je].stop
-            if not self.evisited[je]:
-                self.eorder[self.se] = je
-                self.se += 1
-                self.evisited[je] = True
-                if not self.vvisited[jv]:
-                    self.vorder[self.sv] = jv
-                    self.sv += 1
-                    self.vvisited[jv] = True
-                    self._Order(jv)
-
-    def IsConnected(self):
-        self.Reset()
-        self._Order(0)
-        return (self.sv == self.g.nv)
-
-    def IsCyclic(self):
-        """
-        IsCyclic() returns True if the graph is cyclic (and connected).
-        (An exception is raised on disconnected graphs.)
-        This function quits early as soon as a cycle is found.
-
-        """
-        self.Reset()
-        if (type(self.g) is Ugraph):
-            is_cyclic = self._IsCyclicUgraph(0, Dgraph.NULL)
-        else:
-            is_cyclic = self._IsCyclic(0)
-        if ((self.sv != self.g.nv) and (not is_cyclic)):
-            raise(Disconnected(self.g, "Error(IsCyclic): "+
-                               "The input graph is not connected."))
-        return is_cyclic
-
-    def _IsCyclicUgraph(self, iv, ivprev):
-        """
-        _IsCyclicUgraph() is a recursive function which carries out a 
-        Depth-First-Search over the graph "self.g" to determine whether the
-        graph is cyclic.  This function works on undirected graphs (Ugraphs).
-
-        Indirected graphs (Ugraphs) are a special case.
-        Ugraphs are implemented by using two (redundant) forward/backward edges
-        connecting each pair of adjacent vertices.  This creates trivial loops.
-        This version of _IsCyclicUgraph() only counts loops between more 
-        distantly connected vertices.
-
-        """
-        self.sv += 1
-        self.vvisited[iv] = True
-        for je in self.g.neighbors[iv]:
-            jv = self.g.edges[je].stop
-            if self.vvisited[jv]:
-                if jv != ivprev:
-                    return True
-            elif self._IsCyclicUgraph(jv, iv):
-                return True
-
-        return False
-
-
-    def _IsCyclic(self, iv):
-        """
-        _IsCyclic() is a recursive function which carries out a 
-        Depth-First-Search over the graph "self.g" to determine whether 
-        the graph is cyclic.
-        This function works on directed graphs.
-
-        """
-        self.sv += 1
-        self.vvisited[iv] = True
-        for je in self.g.neighbors[iv]:
-            jv = self.g.edges[je].stop
-            if self.vvisited[jv]:
-                return True
-            elif self._IsCyclic(jv):
-                return True
-
-        return False
-
-
-
-class GraphMatcher(object):
-    """
-    This class is a variant of the VF2 algorithm for searching 
-    for small connected subgraphs (g) within a larger graph (G).
-    GraphMatcher works on directed or underected graphs (Dgraph or Ugraph).
-    This particular version is better optimized for detecting subgraph 
-    isomorphisms between two graphs of highly unequal size.  It should be 
-    faster in these situations because, the computation required for 
-    each step is independent of the number of vertices in the larger graph
-    In the original VF2 algorithm, the computation time for each step 
-    is proportional to the number of vertices in the larger graph.
-    (The distinction matters when one graph is much smaller than the other.)
-
-    Limitations: At the moment, the matching process uses a simple
-    depth-first-search to search the vertices of the small graph "g".
-    Hence this approach fails when the smaller graph g is disconnected.
-    (but it can probably be fixed by picking a different algorithm to search
-     the small graph).
-
-    """
-
-    def __init__(self,
-                 G,  # The "big" graph 
-                 g): # The little graph (number of vertices in g must be <= G)
-
-        self.G = G
-        self.g = copy.deepcopy(g)
-
-        if (type(self.G) is Ugraph):
-            assert(type(self.g) is Ugraph)
-        #    self.G.CalcEdgeLookupTable() <-- not needed anymore
-
-        self.sv = 0
-        self.se = 0
-        self.voccupiedG = [False for iv in range(0, G.nv)]
-        self.eoccupiedG = [False for ie in range(0, G.ne)]
-        self.G_is_too_small = False
-        if ((g.nv > G.nv) or
-            (g.ne > G.ne)):
-            self.G_is_too_small = True
-            #raise GenErr('Error: The first argument of GraphMatcher(G,g),\n'+
-            #             '       must be at least as large as the second.')
-
-        
-        # The list self.iv_to_Iv is the mapping between the graph vertices.
-        # Iv is an index into the large graph's list of vertices.
-        # iv is an index into the small graph's list of vertices.
-        # The mapping is stored in the iv_to_Iv list.
-        self.iv_to_Iv = [Dgraph.NULL for Iv in range(0, self.g.nv)]
-        self.ie_to_Ie = [Dgraph.NULL for Ie in range(0, self.g.ne)]
-        #  (This used to be called "core_2" in the VF2 algorithm)
-
-        # Due to the large number of recursion limit
-        self.old_recursion_limit = sys.getrecursionlimit()
-        expected_max_recursion = self.g.nv
-
-        if self.old_recursion_limit < 1.5 * expected_max_recursion:
-            # Give some breathing room.
-            sys.setrecursionlimit(int(1.5 * expected_max_recursion))
-
-        subgraph_searcher = DFS(self.g)
-        # Perform a Depth-First-Search on the small graph.
-        self.vorder_g, self.eorder_g = subgraph_searcher.Order()
-        # Then re-order the vertices and edgers to 
-        # match the order they were visited.
-
-        # Note on permutation order:
-        # (The DFS.Order() function returns the permutation in this format
-        #       old_index[ new_index ] 
-        #  where new_index is the DFS iteration when the vertex/edge was visited
-        #    and old_index is the original vertex/edge order.
-        #  However the ReorderVerts() and ReorderEdges() functions expect
-        #  the permutation to have the opposite order: new_index[ old_index ]
-        #  Hence we set "invert=True", when we invoke these functions.)
-        self.g.ReorderVerts(self.vorder_g, invert=True)
-        self.g.ReorderEdges(self.eorder_g, invert=True)
-
-        # Initialize state
-        self.Reset()
-
-
-    def Reset(self):
-        """Reinitializes the state of the match-search algorithm.
-
-        """
-        for iv in range(0, self.g.nv):
-            self.iv_to_Iv[iv] = Dgraph.NULL
-        for ie in range(0, self.g.ne):
-            self.ie_to_Ie[ie] = Dgraph.NULL
-        for Iv in range(0, self.G.nv):
-            self.voccupiedG[Iv] = False
-        for Ie in range(0, self.G.ne):
-            self.eoccupiedG[Ie] = False
-
-        self.se = 0
-        self.sv = 0
-
-        # OPTIONAL: First, do a partial sort for the vertices in the graphs
-        # based on number of edges emanating from each vertex.
-        # (This is probably unnecessary for small subgraphs.)
-        #SortVertsByDegree(self.g)
-
-
-
-    def Matches(self):
-        """
-        Iterator over all matches between G and g.
-        Each "match" corresponds to a subgraph of G which is isomorphic to g.
-        Matches is formatted as a 2-tuple of lists:
-           (list of vertex ids from G, list of edge ids from G)
-        The vertex ids in the list are a subset of the integers from 0 to G.nv.
-        The edge   ids in the list are a subset of the integers from 0 to G.ne.
-
-        (The corresponding vertices and edges from g are indicated by the order)
-
-        """
-
-        self.Reset()
-        if self.G_is_too_small:
-            # Then there are fewer verts and edges in G than in g. 
-            # Thus it is impossible for a subgraph of G to be isomorphic to g.
-            return # return no matches
-
-        for Iv in range(0, self.G.nv):
-
-            # match vertex Iv from G with vertex 0 from graph g
-            self.iv_to_Iv[0] = Iv
-            self.voccupiedG[Iv] = True
-
-            # Implementation:
-            # In this loop we begin the search process 
-            # starting with a different vertex (Iv) from big graph G,
-            # and matching it with the first vertex (iv=0) from small graph g.
-            # In this way the match "begins" from vertex Iv in G.
-            #
-            # Any matches found which begin from vertex Iv are distinct
-            # from matches beginning from any other vertex in G.
-            # Looping over all Iv in G is necessary and sufficient
-            # to insure that all possible subgraphs of G 
-            # (which are isomorphic to g) are considered.
-
-            self.sv = 1 # we have matched one vertex already
-            self.se = 0 # we haven't matched any edges yet
-            for match in self.Match():
-                yield match
-            self.voccupiedG[Iv] = False
-
-    def Match(self):
-
-        # self.se represents how many vertices have been matched so far.
-        # We are done searching if all of the edges from 0 to self.se-1 
-        # from graph g have been selected (matched with edges from graph G).
-        if self.se == self.g.ne:
-            # Note: This also gaurantees that all vertices have been visited.
-            assert(self.sv == self.g.nv)
-            yield self.ReformatMatch()
-
-        else:
-            # VF2-style recursive loop:
-
-            # We know the next edge to be matched is connected to at least
-            # one previously visited vertex from g which has already been
-            # been added to the the current match-in-progress.
-            iv = self.g.edges[self.se].start
-            Iv = self.iv_to_Iv[iv]
-            assert(iv < self.sv) # <-- check to verify this is so
-
-            # The other vertex may or may not have been visited (matched) yet.
-            iv_neighbor   = self.g.edges[self.se].stop 
-
-            # Two cases:
-            # Case 1: edge self.se points to a previously visited vertex from g
-            #         This means we have a loop.
-            if iv_neighbor < self.sv: 
-                # In that case, then the corresponding edge in G must 
-                # connect the corresponding pair of vertices from G.
-                # (Which we know have already been assigned to vertices in g 
-                #  because both iv and iv_neighbor are < self.sv)
-                Iv_neighbor = self.iv_to_Iv[iv_neighbor]
-                # Loop over all of the edges in G which connect this pair
-                # of vertices (Iv --> Iv_neighbor)
-                for Je in self.G.neighbors[Iv]:
-                    Jv = self.G.edges[Je].stop
-                    if ((Jv == Iv_neighbor) and 
-                        (not self.eoccupiedG[Je])):
-
-                        # Match edge Je from big   graph G with
-                        #  edge self.se from small graph g
-                        self.ie_to_Ie[self.se] = Je
-                        self.se += 1
-                        self.eoccupiedG[Je] = True
-                        for match in self.Match():
-                            yield match
-                        self.eoccupiedG[Je] = False
-                        self.se -= 1
-                        self.ie_to_Ie[self.se] = Dgraph.NULL
-
-            # Case 2:
-            else: # this would mean that iv_neighbor >= self.sv 
-
-                # If iv_neighbor>=self.sv, then this edge points to to a vertex
-                # in g which has not yet been paired with a vertex from G.
-
-                # Loop over all of the edges in G which connect vertex 
-                # Iv from G to new (unvisited) vertices in G
-                for Je in self.G.neighbors[Iv]:
-                    Jv = self.G.edges[Je].stop
-                    if (not self.voccupiedG[Jv]):
-
-                        assert(not self.eoccupiedG[Je])
-                        # Match both edge Je with je 
-                        #      AND vertex Jv with jv
-                        self.ie_to_Ie[self.se] = Je
-                        self.se += 1
-                        self.eoccupiedG[Je] = True
-                        self.iv_to_Iv[self.sv] = Jv
-                        self.sv += 1
-                        self.voccupiedG[Jv] = True
-                        # Then continue the recursion
-                        for match in self.Match():
-                            yield match
-                        self.voccupiedG[Jv] = False
-                        self.sv -= 1
-                        self.iv_to_Iv[self.sv] = Dgraph.NULL
-                        self.eoccupiedG[Je] = False
-                        self.se -= 1
-                        self.ie_to_Ie[self.se] = Dgraph.NULL
-
-    def ReformatMatch(self):
-        #   (This is because we are assuming g is connected. 
-        #    IT should not have any orphanned vertices.)
-        # Now return the match:
-        #
-        # There are different ways of doing this
-        # version 1:
-        #match = (self.iv_to_Iv, self.ie_to_Ie) <-return a pointer to array
-        # version 2:
-        #match = ([Iv for Iv in self.iv_to_Iv], <-return a copy of the array
-        #         [Ie for Ie in self.ie_to_Ie])
-        # version 3:
-        #   Recall that the vertices and edges and g have been re-ordered,
-        #   so sort the list of Iv indices in the order they would be
-        #   matched with the original vertices from the original graph g:
-        #match = ([self.iv_to_Iv[self.vorder_g[iv]] 
-        #          for iv in range(0,self.g.nv)],
-        #         [self.ie_to_Ie[self.eorder_g[ie]] 
-        #          for ie in range(0,self.g.ne)])
-        # version 4: Similar to version 3 above, but we also translate
-        #            the directed edge id list into a shorter undirected
-        #            edge id list.
-        match_verts = [self.iv_to_Iv[self.vorder_g[iv]] 
-                       for iv in range(0,self.g.nv)]
-
-        if type(self.g) is Dgraph:
-            match_edges = [self.ie_to_Ie[self.eorder_g[ie]] 
-                           for ie in range(0, self.g.ne)]
-        else:
-            #assert(atype(self.g) is Ugraph)
-            match_edges = [Dgraph.NULL for ieu in range(0, self.g.neu)]
-            
-            for ie in range(0, self.g.ne):
-                iv = self.g.edges[ie].start
-                jv = self.g.edges[ie].stop
-                if iv <= jv:  # <-- avoid duplicating edges (iv,jv) and (jv,iv)
-                    ieu = self.g.LookupUndirectedEdgeIdx(ie)
-                    Ie  = self.ie_to_Ie[ie]
-                    Ieu = self.G.LookupUndirectedEdgeIdx(Ie)
-                    match_edges[ieu] = Ieu
-    
-        return (tuple(match_verts), tuple(match_edges))
diff --git a/tools/moltemplate/src/nbody_reorder_atoms.py b/tools/moltemplate/src/nbody_reorder_atoms.py
deleted file mode 100755
index 2b5187085f..0000000000
--- a/tools/moltemplate/src/nbody_reorder_atoms.py
+++ /dev/null
@@ -1,74 +0,0 @@
-#!/usr/bin/env python
-
-"""
-   Reorder the atoms in the Angles section of a data file to make sure that 
-   atoms have a "canonical order" (for example the first atom has a lower
-   id than the last atom, for angle and dihedral interactions.
-   (This helps us detect potential problems like dupicate Angle interactions.)
-
-"""
-
-import sys
-from operator import itemgetter
-
-g_program_name = __file__.split('/')[-1]
-
-in_stream = sys.stdin
-
-
-section_name = ''
-if len(sys.argv) == 2:
-    section_name = sys.argv[1]
-else:
-    sys.stderr.write('Usage Example:\n\n'
-                     '      '+g_program_name+' Angles < angles.txt > new_angles.txt\n\n'
-                     '      In this example \"angles.txt\" contains only the \"Angles\" section of\n'
-                     '      a LAMMPS DATA file.  (Either a text-editor, or the \n'
-                     '      \"extract_lammps_data.py\" script can be used to select a section from\n'
-                     '      a LAMMPS DATA file\n\n'
-                     'Error('+g_program_name+'): expected exactly one argument:\n'
-                     '       \"Angles\",  \"Dihedrals\", or \"Impropers\"\n')
-    exit(-1)
-
-# Ordering rules are defined in a seperate module named
-# nbody_Angles.py, nbody_Dihedrals.py, nbody_Impropers.py
-# Load that now.
-
-module_name = 'nbody_'+section_name
-g = __import__(module_name)  #defines g.bond_pattern, g.canonical_order
-
-# This module defines the graph representing the bond pattern for this type
-# of interaction.  (The number of vertices and edges for the graph corresponds
-# to the number of atoms and bonds in this type of interaction.)
-natoms = g.bond_pattern.GetNumVerts()
-nbonds = g.bond_pattern.GetNumEdges()
-
-
-for line_orig in in_stream:
-    line = line_orig.rstrip('\n')
-    comment = ''
-    if '#' in line_orig:
-        ic = line.find('#')
-        line = line_orig[:ic]
-        comment = ' '+line_orig[ic:].rstrip('\n')
-
-    tokens = line.strip().split()
-    swapped = False
-    if len(tokens) == 2+natoms:
-        all_integers = True
-        abids_l = [[0 for i in range(0, natoms)],
-                   [0 for i in range(0, nbonds)]]
-        for i in range(0, natoms):
-            if not tokens[2+i].isdigit():
-                all_integers = False
-        if all_integers:
-            for i in range(0, natoms):
-                abids_l[0][i] = int(tokens[2+i])
-        else:
-            for i in range(0, natoms):
-                abids_l[0][i] = tokens[2+i]
-        abids = g.canonical_order( (tuple(abids_l[0]), tuple(abids_l[1])) )
-        for i in range(0, natoms):
-            tokens[2+i] = str(abids[0][i])
-
-    sys.stdout.write(' '.join(tokens)+comment+'\n')
diff --git a/tools/moltemplate/src/ordereddict.py b/tools/moltemplate/src/ordereddict.py
deleted file mode 100644
index d8177973be..0000000000
--- a/tools/moltemplate/src/ordereddict.py
+++ /dev/null
@@ -1,258 +0,0 @@
-# Backport of OrderedDict() class that runs on Python 2.4, 2.5, 2.6, 2.7 and pypy.
-# Passes Python2.7's test suite and incorporates all the latest updates.
-
-try:
-    from thread import get_ident as _get_ident
-except ImportError:
-    from dummy_thread import get_ident as _get_ident
-
-try:
-    from _abcoll import KeysView, ValuesView, ItemsView
-except ImportError:
-    pass
-
-
-class OrderedDict(dict):
-    'Dictionary that remembers insertion order'
-    # An inherited dict maps keys to values.
-    # The inherited dict provides __getitem__, __len__, __contains__, and get.
-    # The remaining methods are order-aware.
-    # Big-O running times for all methods are the same as for regular dictionaries.
-
-    # The internal self.__map dictionary maps keys to links in a doubly linked list.
-    # The circular doubly linked list starts and ends with a sentinel element.
-    # The sentinel element never gets deleted (this simplifies the algorithm).
-    # Each link is stored as a list of length three:  [PREV, NEXT, KEY].
-
-    def __init__(self, *args, **kwds):
-        '''Initialize an ordered dictionary.  Signature is the same as for
-        regular dictionaries, but keyword arguments are not recommended
-        because their insertion order is arbitrary.
-
-        '''
-        if len(args) > 1:
-            raise TypeError('expected at most 1 arguments, got %d' % len(args))
-        try:
-            self.__root
-        except AttributeError:
-            self.__root = root = []                     # sentinel node
-            root[:] = [root, root, None]
-            self.__map = {}
-        self.__update(*args, **kwds)
-
-    def __setitem__(self, key, value, dict_setitem=dict.__setitem__):
-        'od.__setitem__(i, y) <==> od[i]=y'
-        # Setting a new item creates a new link which goes at the end of the linked
-        # list, and the inherited dictionary is updated with the new key/value pair.
-        if key not in self:
-            root = self.__root
-            last = root[0]
-            last[1] = root[0] = self.__map[key] = [last, root, key]
-        dict_setitem(self, key, value)
-
-    def __delitem__(self, key, dict_delitem=dict.__delitem__):
-        'od.__delitem__(y) <==> del od[y]'
-        # Deleting an existing item uses self.__map to find the link which is
-        # then removed by updating the links in the predecessor and successor nodes.
-        dict_delitem(self, key)
-        link_prev, link_next, key = self.__map.pop(key)
-        link_prev[1] = link_next
-        link_next[0] = link_prev
-
-    def __iter__(self):
-        'od.__iter__() <==> iter(od)'
-        root = self.__root
-        curr = root[1]
-        while curr is not root:
-            yield curr[2]
-            curr = curr[1]
-
-    def __reversed__(self):
-        'od.__reversed__() <==> reversed(od)'
-        root = self.__root
-        curr = root[0]
-        while curr is not root:
-            yield curr[2]
-            curr = curr[0]
-
-    def clear(self):
-        'od.clear() -> None.  Remove all items from od.'
-        try:
-            for node in self.__map.itervalues():
-                del node[:]
-            root = self.__root
-            root[:] = [root, root, None]
-            self.__map.clear()
-        except AttributeError:
-            pass
-        dict.clear(self)
-
-    def popitem(self, last=True):
-        '''od.popitem() -> (k, v), return and remove a (key, value) pair.
-        Pairs are returned in LIFO order if last is true or FIFO order if false.
-
-        '''
-        if not self:
-            raise KeyError('dictionary is empty')
-        root = self.__root
-        if last:
-            link = root[0]
-            link_prev = link[0]
-            link_prev[1] = root
-            root[0] = link_prev
-        else:
-            link = root[1]
-            link_next = link[1]
-            root[1] = link_next
-            link_next[0] = root
-        key = link[2]
-        del self.__map[key]
-        value = dict.pop(self, key)
-        return key, value
-
-    # -- the following methods do not depend on the internal structure --
-
-    def keys(self):
-        'od.keys() -> list of keys in od'
-        return list(self)
-
-    def values(self):
-        'od.values() -> list of values in od'
-        return [self[key] for key in self]
-
-    def items(self):
-        'od.items() -> list of (key, value) pairs in od'
-        return [(key, self[key]) for key in self]
-
-    def iterkeys(self):
-        'od.iterkeys() -> an iterator over the keys in od'
-        return iter(self)
-
-    def itervalues(self):
-        'od.itervalues -> an iterator over the values in od'
-        for k in self:
-            yield self[k]
-
-    def iteritems(self):
-        'od.iteritems -> an iterator over the (key, value) items in od'
-        for k in self:
-            yield (k, self[k])
-
-    def update(*args, **kwds):
-        '''od.update(E, **F) -> None.  Update od from dict/iterable E and F.
-
-        If E is a dict instance, does:           for k in E: od[k] = E[k]
-        If E has a .keys() method, does:         for k in E.keys(): od[k] = E[k]
-        Or if E is an iterable of items, does:   for k, v in E: od[k] = v
-        In either case, this is followed by:     for k, v in F.items(): od[k] = v
-
-        '''
-        if len(args) > 2:
-            raise TypeError('update() takes at most 2 positional '
-                            'arguments (%d given)' % (len(args),))
-        elif not args:
-            raise TypeError('update() takes at least 1 argument (0 given)')
-        self = args[0]
-        # Make progressively weaker assumptions about "other"
-        other = ()
-        if len(args) == 2:
-            other = args[1]
-        if isinstance(other, dict):
-            for key in other:
-                self[key] = other[key]
-        elif hasattr(other, 'keys'):
-            for key in other.keys():
-                self[key] = other[key]
-        else:
-            for key, value in other:
-                self[key] = value
-        for key, value in kwds.items():
-            self[key] = value
-
-    __update = update  # let subclasses override update without breaking __init__
-
-    __marker = object()
-
-    def pop(self, key, default=__marker):
-        '''od.pop(k[,d]) -> v, remove specified key and return the corresponding value.
-        If key is not found, d is returned if given, otherwise KeyError is raised.
-
-        '''
-        if key in self:
-            result = self[key]
-            del self[key]
-            return result
-        if default is self.__marker:
-            raise KeyError(key)
-        return default
-
-    def setdefault(self, key, default=None):
-        'od.setdefault(k[,d]) -> od.get(k,d), also set od[k]=d if k not in od'
-        if key in self:
-            return self[key]
-        self[key] = default
-        return default
-
-    def __repr__(self, _repr_running={}):
-        'od.__repr__() <==> repr(od)'
-        call_key = id(self), _get_ident()
-        if call_key in _repr_running:
-            return '...'
-        _repr_running[call_key] = 1
-        try:
-            if not self:
-                return '%s()' % (self.__class__.__name__,)
-            return '%s(%r)' % (self.__class__.__name__, self.items())
-        finally:
-            del _repr_running[call_key]
-
-    def __reduce__(self):
-        'Return state information for pickling'
-        items = [[k, self[k]] for k in self]
-        inst_dict = vars(self).copy()
-        for k in vars(OrderedDict()):
-            inst_dict.pop(k, None)
-        if inst_dict:
-            return (self.__class__, (items,), inst_dict)
-        return self.__class__, (items,)
-
-    def copy(self):
-        'od.copy() -> a shallow copy of od'
-        return self.__class__(self)
-
-    @classmethod
-    def fromkeys(cls, iterable, value=None):
-        '''OD.fromkeys(S[, v]) -> New ordered dictionary with keys from S
-        and values equal to v (which defaults to None).
-
-        '''
-        d = cls()
-        for key in iterable:
-            d[key] = value
-        return d
-
-    def __eq__(self, other):
-        '''od.__eq__(y) <==> od==y.  Comparison to another OD is order-sensitive
-        while comparison to a regular mapping is order-insensitive.
-
-        '''
-        if isinstance(other, OrderedDict):
-            return len(self)==len(other) and self.items() == other.items()
-        return dict.__eq__(self, other)
-
-    def __ne__(self, other):
-        return not self == other
-
-    # -- the following methods are only used in Python 2.7 --
-
-    def viewkeys(self):
-        "od.viewkeys() -> a set-like object providing a view on od's keys"
-        return KeysView(self)
-
-    def viewvalues(self):
-        "od.viewvalues() -> an object providing a view on od's values"
-        return ValuesView(self)
-
-    def viewitems(self):
-        "od.viewitems() -> a set-like object providing a view on od's items"
-        return ItemsView(self)
diff --git a/tools/moltemplate/src/pdbsort.py b/tools/moltemplate/src/pdbsort.py
deleted file mode 100755
index 7d735a975a..0000000000
--- a/tools/moltemplate/src/pdbsort.py
+++ /dev/null
@@ -1,138 +0,0 @@
-#!/usr/bin/env python
-"""
-   Unfortunately, the lines in a PDB files are not always listed in the 
-   correct order.  Software that reads PDB files is expected to re-sort this
-   data before interpreting it.  (One reason I don't like them.)
-   This script reads a PDB file from the standard input, sorts the lines
-   according to ChainID, SeqNum (residue-number), Icode (insert-code), 
-   and AtomID (in that order) and prints the result to the standard-out.
-   Only the ATOM and HETATM records are effected.
-   All other lines in the PDB file are printed back to the user verbatim.
-   Note: the "altLoc" column (character #17 on each line) is ignored
-         and is not used for sorting purposes.
-
-"""
-
-from collections import defaultdict
-
-
-# In order to specify any amino acid in a PDB file, you must provide 3
-# identifiers:
-#   the ChainID a single letter specifying
-#   the SeqNum an integer indicating the location within that chain
-#   the ICode ("insert code" usually 0.  I don't know why this number is 
-#              necessary. ..For the record, I never loved the PDB file format.)
-
-
-class AtomDescr:
-    def __init__(self, setChainID, setSeqNum, setICode, setAtomID):
-        self.chainID = setChainID
-        self.seqNum = setSeqNum
-        self.iCode = setICode
-        self.atomID = setAtomID
-
-    #I plan to store this information in a python dictionary.
-    #Unfortunately, in order to use such classes as keys in python dictionaries
-    #I must define comparison operators, and a hash function.
-    #In retrospect I figured out it would have been easier just to use tuples
-    #as dictionary keys.  I suppose it was a good excercise to try to do it
-    #using python classes instead.  I'm sorry it made the code so long.
-
-    def __le__(self, other):
-        #return ((self.chainID < other.chainID) or ((self.chainID == other.chainID) and ((self.seqNum < other.seqNum) or ((self.seqNum == other.seqNum) and (self.iCode <= other.iCode)))))))
-        # instead I'll exploit python's ability to compare tuples
-        return (self.chainID, self.seqNum, self.iCode, self.atomID) <= (other.chainID, other.seqNum, other.iCode, other.atomID)
-
-    def __lt__(self, other):
-        return (self.chainID, self.seqNum, self.iCode, self.atomID) < (other.chainID, other.seqNum, other.iCode, other.atomID)
-
-    def __eq__(self, other):
-        #return ((self.chainID == x.chainID) and (self.seqNum == x.seqNum) and (self.iCode == x.iCode))
-        return (self.chainID, self.seqNum, self.iCode, self.atomID) == (other.chainID, other.seqNum, other.iCode, other.atomID)
-
-    def __ne__(self, other):
-        return not __eq__(self, other)
-
-    def __gt__(self, other):
-        return not __le__(self, other)
-
-    def __ge__(self, other):
-        return not __lt__(self, other)
-
-    def __cmp__(self, other):
-        if __lt__(self, other):
-            return -1
-        elif __gt__(self, other):
-            return 1
-        else:
-            return 0
-
-    def __hash__(self):
-        numChainIDs = 128
-        numICodes = 128
-        i = self.seqNum
-        i *= numChainIDs
-        i += ord(self.chainID)
-        i *= numICodes
-        i += ord(self.iCode)
-        i *=10
-        i += self.atomID
-        return i
-
-
-
-
-import sys
-from operator import attrgetter
-g_program_name = __file__.split('/')[-1]
-g_version_str = 0.11
-g_date_str = 2013-9-18
-
-if len(sys.argv) == 1:
-    use_all_residues = True
-elif len(sys.argv) == 7:
-    use_all_residues = False
-    first = AtomDescr(sys.argv[1], int(sys.argv[2]), sys.argv[3], 0)
-    last  = AtomDescr(sys.argv[4], int(sys.argv[5]), sys.argv[6], 2147483647)
-else:
-    sys.stderr.write("Error("+g_program_name+"): This program requires either 0 or 6 arguments.\n"
-                     "       By default, the the sequence is extracted from the entire PDB file.\n"
-                     "       In that case, no arguments are required.\n"
-                     "       Alternately, you can limit the selection to a single interval of\n"
-                     "       residues from one of the chains in the PDB file.\n"
-                     "       To specify an interval, you must passing 6 arguments to this program.\n"
-                     "       This program requires a pair of residues to designate the first and\n"
-                     "       last members of the interval.  Each residue requires 3 identifiers.\n"
-                     "       Consequently the six arguments needed are:\n"
-                     "ChainID_first SeqNum_first ICode_first ChainID_last SeqNum_last ICode_last\n")
-    exit(-1)
-
-
-atoms2lines = defaultdict(list)
-
-for line in sys.stdin:
-    if (line[0:6] == "ATOM  ") or (line[0:6] == "HETATM"):
-        atomID    = int(line[6:11])
-        #atomType  = line[12:16]
-        #altLoc    = line[16:17]
-        iCode     = line[26:27]
-        #resType   = line[17:20]
-        chainID   = line[21:22]
-        seqNumStr = line[22:26]
-        seqNum    = int(seqNumStr)
-        atomdescr = AtomDescr(chainID, int(seqNumStr), iCode, int(atomID))
-        atoms2lines[atomdescr].append(line.rstrip('\n'))
-    else:
-        sys.stdout.write(line)
-
-# Extract an (unordered) list of the atomdescrs of the atoms in the sequence
-atomdescrs = [atomdescr for atomdescr in atoms2lines]
-
-# Residues in PDB files are often not listed in order.
-# Consequently, we must sort the list by chainID, seqNum, and finnaly iCode:
-sequence_of_atomdescrs = sorted(atomdescrs, key=attrgetter('chainID','seqNum','iCode','atomID'))
-
-for atomdescr in sequence_of_atomdescrs:
-    for line in atoms2lines[atomdescr]:
-        sys.stdout.write(line+'\n')
-
diff --git a/tools/moltemplate/src/postprocess_input_script.py b/tools/moltemplate/src/postprocess_input_script.py
deleted file mode 100755
index 7600358b92..0000000000
--- a/tools/moltemplate/src/postprocess_input_script.py
+++ /dev/null
@@ -1,145 +0,0 @@
-#!/usr/bin/env python
-
-"""
-   Reorder the integer arguments to the commands in a LAMMPS input 
-   file if these arguments violate LAMMPS order requirements.
-   We have to do this because the moltemplate.sh script will automatically 
-   assign these integers in a way which may violate these restrictions
-   and the user has little control over this.
-
-   Right now, the only thing this script does is swap the I and J integers in
-   "pair_coeff I J ..." commands.  Later changes may be added.
-
-"""
-
-
-import sys
-lines_orig = []
-f = None
-fname = None
-num_lines_ignore = 0
-
-
-# Lines from files passed as arguments are read and processed silently.
-# (Why? Sometimes it's necessary to read the contents of previous input scripts
-#  in order to be able to understand a script command which appears later.
-#  I'm assuming these files will be processed by lammps in the same order. So I
-#  must insure that moltemplate.sh passes them to this program in that order.
-#  I'm too lazy to read the "include" commands in input scripts correctly.)
-if len(sys.argv) > 1:
-    for fname in sys.argv[1:]:
-        f = open(fname, 'r')
-        in_stream = f
-        lines_orig += in_stream.readlines()
-        num_lines_ignore += len(lines_orig)
-        f.close()
-
-
-# Lines read from the standard input are read, processed, and printed to stdout
-in_stream = sys.stdin
-lines_orig += in_stream.readlines()
-
-pair_style_list=[]
-swap_occured = False
-warn_wildcard = False
-
-i=0
-while i < len(lines_orig):
-    # Read the next logical line
-    # Any lines ending in '&' should be merged with the next line before breaking
-    line_orig = ''
-    while i < len(lines_orig):
-        line_counter = 1 + i - num_lines_ignore
-        line_orig += lines_orig[i]
-        if ((len(line_orig) < 2) or (line_orig[-2:] != '&\n')):
-            break
-        i += 1
-    line = line_orig.replace('&\n','\n').rstrip('\n')
-
-    comment = ''
-    if '#' in line_orig:
-        ic = line.find('#')
-        line = line_orig[:ic]
-        comment = line_orig[ic:] # keep track of comments (put them back later)
-
-    tokens = line.strip().split()
-    if ((len(tokens) >= 2) and (tokens[0] == 'pair_style')):
-        pair_style_list = tokens[1:]
-
-    if ((len(tokens) >= 3) and (tokens[0] == 'pair_coeff')):
-
-        if ((tokens[1].isdigit() and (tokens[2].isdigit())) and
-             (int(tokens[1]) > int(tokens[2]))):
-
-            swap_occured = True
-            tmp = tokens[2]
-            tokens[2] = tokens[1]
-            tokens[1] = tmp
-
-            if i >= num_lines_ignore:
-
-                # polite warning:
-                sys.stderr.write('swapped pair_coeff order on line '+str(line_counter))
-                #if (fname != None):
-                #    sys.stderr.write(' of file \"'+fname+'\"')
-                sys.stderr.write('\n')
-
-                # Deal with the "hbond/" pair coeffs.
-                #
-                # The hbond/dreiding pair style designates one of the two atom types
-                # as a donor, and the other as an acceptor (using the 'i','j' flags)
-                # If swapped atom types eariler, we also need to swap 'i' with 'j'.
-                #
-                # If "hbond/dreiding.." pair style is used with "hybrid" or 
-                # "hybrid/overlay" then tokens[3] is the name of the pair style
-                # and tokens[5] is either 'i' or 'j'.
-                if len(pair_style_list) > 0:
-                    if ((pair_style_list[0] == 'hybrid') or 
-                        (pair_style_list[0] == 'hybrid/overlay')):
-                        if ((len(tokens) > 5) and (tokens[5] == 'i') and (tokens[3][0:6]=='hbond/')):
-                            tokens[5] = 'j'
-                            sys.stderr.write('  (and replaced \"i\" with \"j\")\n')
-                        elif ((len(tokens) > 5) and (tokens[5] == 'j') and (tokens[3][0:6]=='hbond/')):
-                            tokens[5] = 'i'
-                            sys.stderr.write('  (and replaced \"j\" with \"i\")\n')
-                    elif (pair_style_list[0][0:6] == 'hbond/'):
-                        if ((len(tokens) > 4) and (tokens[4] == 'i')):
-                            tokens[4] = 'j'
-                            sys.stderr.write('  (and replaced \"i\" with \"j\")\n')
-                        elif ((len(tokens) > 4) and (tokens[4] == 'j')):
-                            tokens[4] = 'i'
-                            sys.stderr.write('  (and replaced \"j\" with \"i\")\n')
-
-                sys.stdout.write((' '.join(tokens)+comment).replace('\n','&\n')+'\n')
-
-        else:
-            if ((('*' in tokens[1]) or ('*' in tokens[2]))
-                and
-                (not (('*' == tokens[1]) and ('*' == tokens[2])))):
-                warn_wildcard = True
-            if i >= num_lines_ignore:
-                sys.stdout.write(line_orig)
-    else:
-        if i >= num_lines_ignore:
-            sys.stdout.write(line_orig)
-
-    i += 1
-
-
-
-if swap_occured:
-    sys.stderr.write('\n'
-                     '  WARNING: Atom order in some pair_coeff commands was swapped to pacify LAMMPS.\n'
-                     '  For some exotic pair_styles such as hbond/dreiding, this is not enough. If you\n'
-                     '  use exotic pair_styles, please verify the \"pair_coeff\" commands are correct.\n')
-
-if warn_wildcard:
-    sys.stderr.write('\n'
-                     '  WARNING: The use of wildcard characters (\"*\") in your \"pair_coeff\"\n'
-                     '           commands is not recommended.\n'
-                     '           (It is safer to specify each interaction pair manually.\n'
-                     '            Check every pair_coeff command.  Make sure that every atom type in\n'
-                     '            the first group is <= atom types in the second group.\n'
-                     '            Moltemplate does NOT do this when wildcards are used.)\n'
-                     '        If you are using a many-body pair style then ignore this warning.\n')
-
diff --git a/tools/moltemplate/src/raw2data.py b/tools/moltemplate/src/raw2data.py
deleted file mode 100755
index a987f59b4f..0000000000
--- a/tools/moltemplate/src/raw2data.py
+++ /dev/null
@@ -1,96 +0,0 @@
-#!/usr/bin/env python
-# -*- coding: utf-8 -*-
-
-from dump2data import *
-
-g_program_name = 'raw2data.py'
-g_date_str     = '2013-9-19'
-g_version_str  = 'v0.42'
-
-#######  Main Code Below: #######
-sys.stderr.write(g_program_name+' '+g_version_str+' '+g_date_str)
-sys.stderr.write('\n')
-
-try:
-    data_settings = DataSettings()
-    misc_settings = MiscSettings()
-    misc_settings.multi = False
-
-    warning_strings = []
-    ParseArgs(sys.argv, 
-              misc_settings, 
-              data_settings, 
-              warning_strings)
-
-    frame_coords = defaultdict(list)
-    frame_coords_ixiyiz = defaultdict(list)
-    frame_vects = defaultdict(list)
-    frame_velocities = defaultdict(list)
-    frame_xlo_str = frame_xhi_str = None
-    frame_ylo_str = frame_yhi_str = None
-    frame_zlo_str = frame_zhi_str = None
-    frame_xy_str  = frame_xz_str  = frame_yz_str = None
-    frame_natoms  = -1
-    frame_timestep_str = ''
-    i_atomid = i_atomtype = i_molid = -1
-    i_x  = i_y  = i_z  = i_xu  = i_yu  = i_zu  = -1
-    i_xs = i_ys = i_zs = i_xsu = i_ysu = i_zsu = -1
-
-    dump_column_names = []
-
-    #num_frames_in = -1
-    num_frames_out = 0
-    finished_reading_frame = False
-    read_last_frame = False
-
-    #in_coord_file = open('traj.raw','r')
-    #in_coord_file = open('tmp_atom_coords.dat','r')
-    in_coord_file = sys.stdin
-    read_last_frame = False
-    while True:
-
-        line = '\n'
-        while (line != '') and (line.strip() == ''):
-            line = in_coord_file.readline()
-
-        if line == '': # if EOF
-            break
-
-        frame_coords = defaultdict(list)
-        while line.strip() != '':
-            n_crds = len(frame_coords)
-            #sys.stdout.write("n_crds="+str(n_crds)+": \""+line.strip()+"\"\n")
-            frame_coords[str(n_crds+1)] = line.split()
-            line = in_coord_file.readline()
-
-        while (line != '') and (line.strip() == ''):
-            line = in_coord_file.readline()
-
-        # Parse the DATA file specified by the user
-        # and replace appropriate lines or fields with
-        # the corresponding text from the input file.
-        if misc_settings.multi:
-            out_file_name = data_settings.file_name + '.'\
-                + str(num_frames_out)
-            sys.stderr.write('  (creating file \"'+out_file_name+'\")\n')
-            out_file = open(out_file_name, 'w')
-        else:
-            out_file = sys.stdout
-
-        WriteFrameToData(out_file,
-                         None,
-                         misc_settings,
-                         data_settings,
-                         frame_natoms,
-                         frame_coords,
-                         frame_coords_ixiyiz,
-                         frame_vects,
-                         frame_velocities,
-                         frame_xlo_str, frame_xhi_str, 
-                         frame_ylo_str, frame_yhi_str, 
-                         frame_zlo_str, frame_zhi_str,
-                         frame_xy_str, frame_xz_str, frame_yz_str)
-
-except (ValueError, InputError) as err:
-    sys.stderr.write('\n'+str(err)+'\n')
-    sys.exit(-1)
diff --git a/tools/moltemplate/src/remove_duplicate_atoms.py b/tools/moltemplate/src/remove_duplicate_atoms.py
deleted file mode 100755
index d7f7d5ed31..0000000000
--- a/tools/moltemplate/src/remove_duplicate_atoms.py
+++ /dev/null
@@ -1,53 +0,0 @@
-#!/usr/bin/env python
-
-"""
-   Get rid of lines containing duplicate copies of the same atom in the "Atoms"
-   section of a LAMMPS data file.  Duplicate lines which occur later are
-   preserved and the earlier lines are erased.
-   The file is read from sys.stdin.  This program does not parse the entire 
-   data file.  The text from the "Atoms" section of the LAMMPS file must 
-   be extracted in advance before it is sent to this program.)
-
-"""
-
-import sys
-in_stream = sys.stdin
-f = None
-fname = None
-if len(sys.argv) == 2:
-    fname = sys.argv[1]
-    f = open(fname, 'r')
-    in_stream = f
-
-atom_ids_in_use = set([])
-
-lines = in_stream.readlines()
-
-# Start at the end of the file and read backwards.
-# If duplicate lines exist, eliminate the ones that occur earlier in the file.
-i = len(lines)
-while i > 0:
-    i -= 1
-    line_orig = lines[i]
-    line = line_orig.rstrip('\n')
-    if '#' in line_orig:
-        ic = line.find('#')
-        line = line_orig[:ic]
-
-    tokens = line.strip().split()
-    if len(tokens) > 0:
-        atom_id = tokens[0]
-        if atom_id in atom_ids_in_use:
-            del lines[i]
-        else:
-            atom_ids_in_use.add(atom_id)
-    else:
-        del lines[i]
-
-
-for line in lines:
-    sys.stdout.write(line)
-
-if f != None:
-    f.close()
-
diff --git a/tools/moltemplate/src/remove_duplicates_nbody.py b/tools/moltemplate/src/remove_duplicates_nbody.py
deleted file mode 100755
index 100998abe9..0000000000
--- a/tools/moltemplate/src/remove_duplicates_nbody.py
+++ /dev/null
@@ -1,49 +0,0 @@
-#!/usr/bin/env python
-
-"""
-   Get rid of lines containing duplicate bonded nbody interactions in the 
-   corresponding section of a LAMMPS data file (such as bonds, angles,
-   dihedrals and impropers).  Duplicate lines which occur later are
-   preserved and the earlier lines are erased.
-   (This program reads from sys.stdin.  This program does not parse the entire 
-    data file.  The text from the relevant section of the LAMMPS file should be 
-   extracted in advance before it is sent to this program.)
-
-"""
-
-import sys
-in_stream = sys.stdin
-
-if len(sys.argv) == 2:
-    n = int(sys.argv[1])
-if (len(sys.argv) != 2) or (n < 1):
-    sys.stderr.write('Error (remove_duplicates_nbody.py): expected a positive integer argument.\n')
-    sys.exit(-1)
-
-atom_ids_in_use = set([])
-
-lines = in_stream.readlines()
-
-# Start at the end of the file and read backwards.
-# If duplicate lines exist, eliminate the ones that occur earlier in the file.
-i = len(lines)
-while i > 0:
-    i -= 1
-    line_orig = lines[i]
-    line = line_orig.rstrip('\n')
-    if '#' in line_orig:
-        ic = line.find('#')
-        line = line_orig[:ic]
-
-    tokens = line.strip().split()
-    if len(tokens) == 2+n:
-        atom_ids = tuple(tokens[2:2+n])
-        if atom_ids in atom_ids_in_use:
-            del lines[i]
-        else:
-            atom_ids_in_use.add(atom_ids)
-    elif len(tokens) == 0:
-        del lines[i]
-
-for line in lines:
-    sys.stdout.write(line)
diff --git a/tools/moltemplate/src/renumber_DATA_first_column.py b/tools/moltemplate/src/renumber_DATA_first_column.py
deleted file mode 100755
index 69b6477de7..0000000000
--- a/tools/moltemplate/src/renumber_DATA_first_column.py
+++ /dev/null
@@ -1,69 +0,0 @@
-#!/usr/bin/env python
-
-"""
-   renumber the integers at the beginning of ever line in the file
-   to make sure these numbers are contiguous.
-   The file is read from sys.stdin.
-   This program does not parse an entire LAMMPS data file.
-   The text from the "Atoms" section
-    (or "Bonds", or "Angles", or "Dihedrals", or "Impropers" sections) 
-   of the LAMMPS file must be extracted in advance.
-
-"""
-
-import sys
-from operator import itemgetter
-
-in_stream = sys.stdin
-f = None
-fname = None
-if len(sys.argv) == 2:
-    fname = sys.argv[1]
-    f = open(fname, 'r')
-    in_stream = f
-
-
-lines = in_stream.readlines()
-column1_iorig_columnsAfter1 = []
-
-# Start at the end of the file and read backwards.
-# If duplicate lines exist, eliminate the ones that occur earlier in the file.
-i = 0
-while i < len(lines):
-    line_orig = lines[i]
-    line = line_orig.rstrip('\n')
-    comment = ''
-    if '#' in line_orig:
-        ic = line.find('#')
-        line = line_orig[:ic]
-        comment = ' '+line_orig[ic:].rstrip('\n')
-
-    tokens = line.strip().split()
-    if len(tokens) > 0:
-        if str.isdigit(tokens[0]):
-            column1 = int(tokens[0])
-        else:
-            column1 = tokens[0]
-        column1_iorig_columnsAfter1.append([column1, i, ' '.join(tokens[1:])+comment])
-    i += 1
-
-# Sort the list of lines by the first number on each line
-
-column1_iorig_columnsAfter1.sort(key=itemgetter(0))
-
-# Change all of these numbers so that they are consecutive starting at 1
-for i in range(0, len(column1_iorig_columnsAfter1)):
-    column1_iorig_columnsAfter1[i][0] = i+1
-
-# Sort the list of lines so they are back in the original order
-
-column1_iorig_columnsAfter1.sort(key=itemgetter(1))
-
-for i in range(0, len(column1_iorig_columnsAfter1)):
-    column1       = column1_iorig_columnsAfter1[i][0]
-    columnsAfter1 = column1_iorig_columnsAfter1[i][2]
-    sys.stdout.write(str(column1) +' ' + columnsAfter1 + '\n')
-
-if f != None:
-    f.close()
-
diff --git a/tools/moltemplate/src/ttree.py b/tools/moltemplate/src/ttree.py
deleted file mode 100755
index 3b9546b458..0000000000
--- a/tools/moltemplate/src/ttree.py
+++ /dev/null
@@ -1,4762 +0,0 @@
-#!/usr/bin/env python
-
-# Authors: Andrew Jewett (jewett.aij at g mail)
-#         http://www.chem.ucsb.edu/~sheagroup
-# License: 3-clause BSD License  (See LICENSE.TXT)
-# Copyright (c) 2011, Regents of the University of California
-# All rights reserved.
-
-"""
-ttree Ttree is a simple program for recursively composing and generating  
-      large redundant text files from small template files.
-
-      By default, the large number of unique template variables generated 
-      in the process are automatically substituted with integers 
-      (or other numeric counters, all of which can be overridden),
-      rendered, and the rendered templates are written to a file.  
-
-      ttree was designed to be useful for generating input files for
-      molecular simulation software like LAMMPS or NAMD.
-
-BasicUI  This section of the code contains the user interface for ttree
-         when run as a stand-alone program, as described above.  (This
-         section of code contains the "if __name__ == __main__:" code block.)
-
--- Data Types --
-
-StaticObj   Static nodes are data structures used to store ttree class definitions.
-                (Static nodes are useful for defining molecule types or 
-                 namespaces in LAMMPS or other molecular simulation programs.)
-         The nodes themselves are stored in a tree of nested class definitions.
-         Static variables (such as "@atom:C") are also associated with 
-         StaticObjs.
-
-InstanceObj   Instance nodes are created when a user creates one (or many) 
-         copies of a class, using the "new" command.
-         These classes in turn may instantiate other classes.
-            (Example: A user may manually instantiate several copies of a
-                      molecule, such as a protein, however each of those 
-                      molecules may contain molecular subunits, such as
-                      amino acids, which are automatically instantiated.)
-         Instance variables (such as "$atom:CA") are also associated with 
-         InstanceObjs.
-
-"""
-
-import sys
-from collections import defaultdict
-import operator
-import random
-#import gc
-
-try:
-    unicode
-except NameError:
-    # Python 3
-    basestring = unicode = str
-
-
-#   -- ttree_lex.py --
-# TtreeShlex is a backwards-compatible version of python's standard shlex module.
-# It has the additional member: "self.wordterminators", which overrides 
-# the "self.wordchars" member.  This enables better handling of unicode 
-# characters by allowing a much larger variety of characters to appear 
-# in words or tokens parsed by TtreeShlex.  Otherwise it is identical to shlex.
-from ttree_lex import *
-
-
-if sys.version < '2.6':
-    raise InputError('Error: Using python '+sys.version+'\n'
-                     '       Alas, you must upgrade to a newer version of python (2.7 or later).')
-elif sys.version < '2.7':
-    sys.stderr.write('--------------------------------------------------------\n'
-                     '----------------- WARNING: OLD PYTHON VERSION ----------\n'
-                     '  This program is untested on your python version ('+sys.version+').\n'
-                     '  PLEASE LET ME KNOW IF THIS PROGRAM CRASHES (and upgrade python).\n'
-                     '    -Andrew   2013-10-25\n'
-                     '--------------------------------------------------------\n'
-                     '--------------------------------------------------------\n')
-    from ordereddict import OrderedDict
-else:
-    from collections import OrderedDict
-
-
-if sys.version > '3':
-    import io
-else:
-    import cStringIO
-
-
-# We keep track of the program name and version.
-# (This is only used for generating error messages.)
-#g_filename = 'ttree.py'
-g_filename    = __file__.split('/')[-1]
-g_module_name  = g_filename
-if g_filename.rfind('.py') != -1:
-    g_module_name = g_filename[:g_filename.rfind('.py')]
-g_date_str     = '2013-9-12'
-g_version_str  = '0.76'
-
-
-
-
-
-
-
-class ClassReference(object):
-    """ Every class defined by the user (stored in an StaticObj data structure) 
-    may contain references to other classes (ie. other StaticObjs).
-    (Note: All of these StaticObjs are stored in the same tree, the
-     global static tree.)
-    Examples:
-       Whenever an instance of a class is created, this may automatically spawn 
-    the creation of additional classes (which are instantiated because a 'new' 
-    command appeared within the first class's definition).  These are stored in
-    the "StaticObj.instance_commands[i].class_ref" attribute.
-       Similarly, each class (StaticObj) can optionally inherit some of its 
-    traits (consisting of write() and new commands) from one or more 
-    "class_parents" (also StaticObjs).  A list of these parents is stored in the 
-    "StaticObj.class_parents" attribute.  In both cases (self.instance_commands 
-    or self.class_parents) we need to storea pointer to the StaticObj(s) 
-    corresponding to the instance-childen or class-parents.
-    (This stored in self.statobj).
-    However, for the purposes of debugging and interactivity, it is also 
-    convenient to permanently keep track of the string that the user used to 
-    specify the name/location of that class/StaticObj 
-    (stored in self.statobj_str), in addition to the location 
-    in the file where that string occurs (stored in self.srcloc)."""
-
-    __slots__=["statobj_str","srcloc","statobj"]
-
-    def __init__(self, 
-                 statobj_str=None, 
-                 srcloc=None, 
-                 statobj=None):
-        self.statobj_str  = statobj_str
-        if srcloc is None:
-            self.srcloc = OSrcLoc('', -1)
-        else:
-            self.srcloc = srcloc
-        self.statobj = statobj
-
-    #def __repr__(self):
-    #    return repr((self.statobj_str, self.srcloc))
-
-
-
-# "Command"s are tasks to carry out.
-# (...either immediately, or later during instantiation)
-# Commands are used to write to files, create new instances, delete instances,
-# or custom commands to modify an instance of a class.
-# (For example "instance = new Class.move(1,0,0).rot(45,0,0,1)"
-#  The ".move(1,0,0)" and ".rot(45,0,0,1)" commands are "stackable" and 
-#  have similar syntax to member functions in C++, JAVA, Python.)
-
-class Command(object):
-    __slots__=["srcloc"]
-
-    def __init__(self, srcloc=None):
-        self.srcloc = srcloc
-
-    # COMMENTING OUT: "COUNT" AND "ORDER" ARE NO LONGER NEEDED
-
-    #count = 0
-    #def __init__(self, srcloc=None):
-    #    self.srcloc = srcloc
-    #    # The "order" member is a counter that keeps track of the order 
-    #    #  in which the Command data types are created (issued by the user).
-    #    Command.count += 1
-    #    self.order = Command.count
-    #def __lt__(self, x):
-    #    return self.order < x.order
-
-
-
-class WriteFileCommand(Command):
-    """ WriteFileCommand
-
-    filename  This is the name of the file that will be written to
-               when the command is executed.
-    tmpl_list  This is the contents of what will be written to the file.
-               Text strings are often simple strings, however more
-               generally, they can be strings which include other variables
-               (ie templates).  In general, templates are lists of alternating
-               TextBlocks and VarRefs, (with additional tags and data to 
-               identify where they occur in in the original user's files).
-               
-    """
-    __slots__=["filename", "tmpl_list"]
-
-    def __init__(self, 
-                 filename = None,
-                 tmpl_list = None,
-                 srcloc = None):
-        self.filename = filename
-        if tmpl_list is None:
-            self.tmpl_list = []
-        else:
-            Command.__init__(self, srcloc)
-            self.tmpl_list = tmpl_list
-    def __str__(self):
-        if self.filename:
-            return 'WriteFileCommand(\"'+self.filename+'\")'
-        else:
-            return 'WriteFileCommand(NULL)'
-    def __copy__(self):
-        tmpl_list = []
-        CopyTmplList(self.tmpl_list, tmpl_list) #CHECK:IS_MEMORY_WASTED_HERE?
-        return WriteFileCommand(self.filename, tmpl_list, self.srcloc)
-
-
-class InstantiateCommand(Command):
-    """ InstantiateCommand is a simple tuple-like datatype used to 
-    store pairs of names (strings, stored in self.name), 
-    and ClassReferences (see above, stored in self.class_ref).n
-    The "suffix" argument is an optional string which may contain 
-    additional instructions how to instantiate the object.
-
-    """
-
-    __slots__=["name", "class_ref"]
-
-    def __init__(self,
-                 name = None,
-                 class_ref = None,
-                 srcloc = None):
-        Command.__init__(self, srcloc)
-        self.name = name
-        #if class_ref is None:
-        #    self.class_ref = ClassReference()
-        #else:
-        self.class_ref = class_ref
-
-    def __str__(self):
-        return 'InstantiateCommand('+self.name+')'
-
-    def __copy__(self):
-        return InstantiateCommand(self.name, self.class_ref, self.srcloc)
-
-
-class DeleteCommand(Command):
-    __slots__=[]
-    def __init__(self,
-                 srcloc = None):
-        Command.__init__(self, srcloc)
-
-    def __str__(self):
-        return 'DeleteCommand()'
-
-    def __copy__(self):
-        return DeleteCommand(self.srcloc)
-
-
-
-
-class StackableCommand(Command):
-    """ StackableCommand is a class for storing commands
-    that effect the environment of the object being created.
-    The combined effect of these commands can be thought of as a "stack"
-    Commands can be pushed on the stack, or popped off
-
-    The actual commands themselves are represented by the "contents" member
-    which is usually a text string.
-    ttree.py does not attempt to understand the content of these commands.
-    That job is left up to the __main___ module.  (IE. whatever script that
-    happens to be importing ttree.py.  If there is no script, and
-    ttree.py IS the main module, then it simply ignores these commands.)
-
-    """
-
-    __slots__=["context_node"]
-
-    def __init__(self,
-                 srcloc,
-                 context_node=None):
-        Command.__init__(self, srcloc)
-        self.context_node = context_node # if multiple stacks are present, then use "context_node"
-                             # as a key to identify which stack you want
-                             # the command to modify
-
-class PushCommand(StackableCommand):
-
-    __slots__=["contents"]
-
-    def __init__(self,
-                 contents,
-                 srcloc,
-                 context_node=None):
-        StackableCommand.__init__(self, srcloc, context_node)
-        self.contents = contents
-
-    def __copy__(self):
-        return PushCommand(self.contents, self.srcloc, self.context_node)
-
-    def __str__(self):
-        return 'PushCommand('+str(self.contents)+')'
-
-class PushRightCommand(PushCommand):
-    __slots__=[]
-    def __init__(self,
-                 contents,
-                 srcloc,
-                 context_node=None):
-        PushCommand.__init__(self, contents, srcloc, context_node)
-
-    def __copy__(self):
-        return PushRightCommand(self.contents, self.srcloc, self.context_node)
-
-    def __str__(self):
-        return 'PushRightCommand('+str(self.contents)+')'
-
-class PushLeftCommand(PushCommand):
-    __slots__=[]
-    def __init__(self,
-                 contents,
-                 srcloc,
-                 context_node=None):
-        PushCommand.__init__(self, contents, srcloc, context_node)
-
-    def __copy__(self):
-        return PushLeftCommand(self.contents, self.srcloc, self.context_node)
-
-    def __str__(self):
-        return 'PushLeftCommand('+str(self.contents)+')'
-
-class PopCommand(StackableCommand):
-    __slots__=["partner"]
-    def __init__(self,
-                 partner,
-                 srcloc,
-                 context_node=None):
-        StackableCommand.__init__(self, srcloc, context_node)
-        self.partner = partner
-
-    def __copy__(self):
-        return PopCommand(self.partner, self.srcloc, self.context_node)
-
-    def __str__(self):
-        return 'PopCommand('+str(self.partner.contents)+')'
-
-class PopRightCommand(PopCommand):
-    __slots__=[]
-    def __init__(self,
-                 partner,
-                 srcloc,
-                 context_node=None):
-        PopCommand.__init__(self, partner, srcloc, context_node)
-        assert((partner is None) or isinstance(partner, PushRightCommand))
-
-    def __copy__(self):
-        return PopRightCommand(self.partner, self.srcloc, self.context_node)
-
-    def __str__(self):
-        return 'PopRightCommand('+str(self.partner.contents)+')'
-
-class PopLeftCommand(PopCommand):
-    __slots__=[]
-    def __init__(self,
-                 partner,
-                 srcloc,
-                 context_node=None):
-        PopCommand.__init__(self, partner, srcloc, context_node)
-        assert((partner is None) or isinstance(partner, PushLeftCommand))
-
-    def __copy__(self):
-        return PopLeftCommand(self.partner, self.srcloc, self.context_node)
-
-    def __str__(self):
-        return 'PopLeftCommand('+str(self.partner.contents)+')'
-
-
-
-
-
-# The ScopeCommand, ScopeBegin, and ScopeEnd commands are useful to designate 
-# which commands belong to a particular class definition (or class instance).
-# (This is useful later on, when a linear list of commands has been created.)
-# They are simply markers an do not do anything.  These classes can be ignored.
-class ScopeCommand(Command):
-    __slots__=["node"]
-
-    def __init__(self,
-                 node,
-                 srcloc):
-        Command.__init__(self, srcloc)
-        self.node = node
-        #self.srcloc = srcloc
-
-    def __copy__(self):
-        return ScopeCommand(self.node, self.srcloc)
-
-    def __str__(self):
-        if self.node:
-            return 'ScopeCommand('+self.node.name+')'
-        else:
-            return 'ScopeCommand(None)'
-
-class ScopeBegin(ScopeCommand):
-    __slots__=[]
-    def __init__(self, node, srcloc):
-        ScopeCommand.__init__(self, node, srcloc)
-    def __copy__(self):
-        return ScopeBegin(self.node, self.srcloc)
-    def __str__(self):
-        if self.node:
-            return 'ScopeBegin('+NodeToStr(self.node)+')'
-        else:
-            return 'ScopeBegin(None)'
-
-class ScopeEnd(ScopeCommand):
-    __slots__=[]
-    def __init__(self, node, srcloc):
-        ScopeCommand.__init__(self, node, srcloc)
-    def __copy__(self):
-        return ScopeEnd(self.node, self.srcloc)
-    def __str__(self):
-        if self.node:
-            return 'ScopeEnd('+NodeToStr(self.node)+')'
-        else:
-            return 'ScopeEnd(None)'
-
-
-
-# COMMENTING OUT: NOT NEEDED AT THE MOMENT
-#class VarAssignCommand(Command):
-#    """ VarAssignCommand
-#
-#    This class is used whenever the user makes an explicit request to assign
-#    a variable to a value (values are text strings).
-#
-#    var_ref    The variable name (tecnically speaking, I call this
-#                 a variable descriptor string and it includes at least one of 
-#                 the following: the name of a leaf node, a category node name,
-#                 and category name)
-#               the location in the file where variable appears, and (eventually
-#               after subsequent lookup), references to the leaf_node, cat_node,
-#               "Category", and "VarBinding" data structures associated with it.
-#    text_tmpl  Text strings are often simple strings, however more
-#               generally, they can be strings which include other variables
-#               (ie templates).  In general, templates are lists of alternating
-#               TextBlocks and VarRefs, (with additional tags and data to 
-#               identify where they occur in in the original user's files).
-#               
-#    """
-#    __slots__=["var_ref","text_tmpl"]
-#
-#    def __init__(self,
-#                 #command_name = '=',  <-- ?!?
-#                 var_ref = None,
-#                 text_tmpl=None):
-#        Command.__init__(self, srcloc)
-#        self.var_ref = var_ref
-#        self.text_tmpl = text_tmpl
-
-
-
-class ModCommand(object):
-    __slots__=["command","multi_descr_str"]
-    def __init__(self,
-                 command,
-                 multi_descr_str):
-        self.command = command
-        self.multi_descr_str = multi_descr_str
-
-    def __str__(self):
-        return 'ModCommand('+str(self.command)+')'
-
-    def __copy__(self):
-        return ModCommand(self.command.__copy__(), self.multi_descr_str)
-        
-
-
-
-def CopyTmplList(source_tmpl_list, dest_cpy):
-    for entry in source_tmpl_list:
-        if isinstance(entry, TextBlock):
-            dest_cpy.append(entry) # Then make a shallow copy
-                                          # (pointer assignment) to the text
-                                          # block (Text blocks do not change
-                                          # during instantiation.)
-        elif isinstance(entry, VarRef):
-            assert(len(entry.prefix)>0)
-            if entry.prefix[0] == '@': # '@' vars refer to static data
-                dest_cpy.append(entry) # Then make a shallow copy
-                                          # pointer assignment) to the static
-                                          # variable. (Static variables do
-                                          # not change during instantiation.)
-
-            elif entry.prefix[0] == '$': # new '$' vars are created 
-                                         # during every instantiation.
-
-                # var_refs do change when you instantiate them.  So 
-                # create a new VarRef object, and copy the attributes.
-                var_ref = VarRef(entry.prefix,
-                                 entry.descr_str,
-                                 entry.suffix,
-                                 entry.srcloc)
-                                 # Note: for instance variables ('$' vars)
-                                 #       "entry.nptr" should not contain
-                                 #       any data yet, so we just ignore it.
-                                 # I assert this below:
-                assert((entry.nptr.cat_node is None) and
-                       (entry.nptr.leaf_node is None))
-
-                dest_cpy.append(var_ref)
-            else:
-                assert(False) # prefix[0] should be either '@' or '$'
-        else:
-            assert(False) # type(entry) should be either TextBlock or VarRef
-
-
-
-
-
-
-
-def RecursiveJoin(tokens_expr, delimiter = ''):
-    """ RecursiveJoin() converts a tree-like list/tuple of tokens, for example:
-    ['a ', ('tree', '-', ['like', 'container']), [[' '], 'of'], ' strings']
-    to an ordinary string, eg: 
-    'a tree-like container of strings'
-    This behavees similarly to  "reduce(lambda a, b: a+b, tokens)", 
-    except that it works with arbitrarily nested lists/tuples."""
-    text = ''
-    if isinstance(tokens_expr, basestring):
-        return tokens_expr
-    else:
-        text_lstr = []
-        for i in range(0, len(tokens_expr)):
-            text.append( TokensToStr(tokens_expr[i]) )
-        return ''.join(text_lstr, delimiter)
-
-
-
-
-
-
-#----------------------------------------------------------
-#----------------------------------------------------------
-#    The following code is specific to ttree.
-#
-#    (Up until this point, we have only defined 
-#    a few simple general text parsing routines.)
-#----------------------------------------------------------
-#----------------------------------------------------------
-
-
-
-def PtknsToStr(path_tokens):
-    """ 
-    There are three ways to store paths:
-      As a single string: '/Protein/Phe/Ca'  <- the format entered by the user
-      As a list of tokens ['Protein', 'Phe', 'Ca'] <- split into tokens
-      As a list of nodes in a tree (pointers to nodes in a tree hierarchy)
-    This function converts between the first two formats.
-    """
-    text = ''
-    if len(path_tokens) > 0:
-        text = path_tokens[0]
-        for i in range(1, len(path_tokens)):
-            text += '/' + path_tokens[i]
-    else:
-        text = ''
-    return text
-
-
-
-def StrToPtkns(path_string):
-    """ The inverse of PtknsToStr(), this function splits a string like
-        '/usr/local/../bin/awk' into ['usr','local','..','bin','awk'].
-        For illustrative purposes only. Use text.split('/') directly instead."""
-    return orig_text.split('/')
-
-
-
-def FindChild(name, node, dbg_loc):
-    """ FindChild looks over the list of node.children to find a child
-    which matches the name given in the first argument.
-    If it is not found, it returns None.
-       Note: I have not yet specified what kind of nodes FindChild() operates
-    on.  Both StaticObjs and InstanceObjs have self.children and self.parent.
-    However only StaticObjs have "self.class_parents". 
-    ("class_parents" are "parents" in the object-oriented sense.)
-    If "node" (2nd argument) happens t be an StaticObj, this means it also
-    We must search over the children of these class_parents as well.
-
-          Terminology used here differs from Object Oriented Programming
-
-    Children in node.children are not children in the object-oriented 
-    programming sense.  However, in OOP, "children" are objects that share all
-    of the traits of their ancestors (and may have additionl traits as well).
-    I have implemented OOP style children and parents, but this informtion
-    is stored in "node.class_parents", instead of "node.parents".
-       For comparison, instantiated nodes (InstanceObjs) are different.  Altough 
-    instantiated classes (InstanceObjs) have access to the attributes of the 
-    class_parents of the StaticObjs that define them, they do not remember the 
-    ownership of that data.  (It just gets merged with their own member data,
-    including their .children.)
-       Hence we must treat StaticObjs carefully because their are two ways we can
-    access child data.  We should loop over both of them.  We do that below:
-    """
-    for child in node.children:
-        if child.name == name:
-            return child
-
-    # The object-oriented inheritance stuff appears here.
-    # If you don't care about OOP or inheritance, 
-    # then comment out the loop that follows:
-
-    if isinstance(node, StaticObj):
-        #CONTINUEHERE: DEBUG THIS FEATURE AND EXTEND NAMESPACES TO INSTOBJS
-        # Search recursively over the "children" (ie attributes or members)
-        # belonging to any OOP ancestors of this node.
-        for class_parent in node.class_parents:
-            for child in class_parent.children:
-                child = FindChild(name, class_parent, dbg_loc)
-                if child != None:
-                    return child
-        for namespace_node in node.namespaces:
-            for child in namespace_node.children:
-                child = FindChild(name, namespace_node, dbg_loc)
-                if child != None:
-                    return child
-
-    # Otherwise, a child name match was not found
-    return None
-
-    
-
-
-def FollowPath(path_tokens, starting_node, dbg_loc):
-    """ FollowPath() returns the "last_node", a node whose position in the
-        tree is indicated by a list of path_tokens, describing the names
-        of nodes connecting "starting_node" to "last_node".
-        If it one of the strings in the list of path_tokens turns out
-        not to match then names of classes in the tree, then this function
-        returns the last_node that did match before the error occurred,
-        as well as an integer which stores the number of tokens in
-        the path_tokens list which were successfully processed.
-        In other words, the list of node naes is not a full path, but the 
-        relative path that takes you from one node (not necessarily the root) 
-        to another.  Return Value:
-           Ideally, each node in the list should be a parent or a child of the 
-        previous node. (See comment for PathTokensToStr(), for more details.)
-        This function returns the number of path_tokens successfully 
-        parsed.  Under normal termination, this is len(path_tokens).
-        If the path can not be followed (because at some point, a child 
-        or parent does not exist), then this function returns a number
-        smaller than len(path_tokens).
-        We let the caller handle undefined paths. """
-
-    #print('    FollowPath() invoked on: ', path_tokens)
-
-    if len(path_tokens) == 0:
-        return 0, starting_node
-
-    node = starting_node
-    # Is this path a relative path, or a full path?
-    # If the path-string began with '/', then it's a full path.  This means 
-    # that after processing by split('/'), the first token will be ''
-    # Example:       path_tokens='/Prot/Alanine'.split('/')
-    #            --> path_tokens[0] == ''
-    if path_tokens[0] == '':
-        # In that case, then take us to the root node:
-        while node.parent != None:
-            node = node.parent
-            #sys.stdout.write('FollowPath(): Retreating to node \"'+node.name+'\"\n')
-        i0 = 1 # <- We've just processed the first token.  Skip over it later.
-    else:
-        i0 = 0
-
-
-    i = i0
-    while i < len(path_tokens):
-
-        if path_tokens[i] == '..':
-            if node.parent is None:
-                return i, node # <-return the index into the token list
-                               #   Caller will know that something went awry
-                               #   if the return value is not equal to the
-                               #   length of the token list
-            else:
-                node = node.parent
-            i += 1
-
-        elif path_tokens[i] == '...':
-
-            node_before_ellipsis = node
-            if i == len(path_tokens)-1:
-                return i, node_before_ellipsis
-
-            search_target = path_tokens[i+1]
-            # Now search over the "children" of this node 
-            # for one who's name matches path_tokens[i]. 
-            # If not found, then move up to the parent node's children. 
-            # (This is not an exhaustive tree search. Only the nodes which 
-            #  are immediate children of this node's parents are searched.)
-            while node != None:
-                child = FindChild(search_target, node, dbg_loc)
-                if child is None:
-                    node = node.parent 
-                else:
-                    node = child
-                    break
-
-            if node is None:
-                #   Caller will know that something went awry if the return
-                #   value is not equal to the length of the token list.
-                return i, node_before_ellipsis
-
-            i += 2
-
-        elif path_tokens[i] in ('','.'):  # <-Note we ignore empty tokens from now on.
-            # (Same convention is used in specifying a 
-            # directory in a filesystem, eg. using /usr/local
-            # or /usr//local or /usr/./local.  These are equivalent.)
-            i += 1
-
-        else:
-
-            # Now search over the "children" of this 
-            # node for one who's name matches path_tokens[i].
-            child = FindChild(path_tokens[i], node, dbg_loc)
-
-            if child is None:
-                # In that case, return with the node_list incomplete.
-                # Let the caller check to see if something went wrong.
-                return i, node # <-return the index into the token list (i)
-                          #   Caller will know that something went awry
-                          #   if the return value is not equal to the
-                          #   length of the token list
-            else:
-                node = child
-
-            i += 1
-
-            if node.IsDeleted():
-                #sys.stderr.write('(debug_msg: encountered deleted node: \"'+node.name+'\")\n')
-                break
-
-    return len(path_tokens), node
-
-
-
-
-
-def PtknsToNode(path_tokens, starting_node, dbg_loc):
-    """ PtknsToNode() is identical to def FollowPath() except
-    that it raises syntax-error exceptions if the path is undefined."""
-
-    i_last_ptkn, last_node = FollowPath(path_tokens, starting_node, dbg_loc)
-
-    if i_last_ptkn < len(path_tokens):
-        #assert(isinstance(last_node,StaticObj)) <--why did I assert this? seems wrong
-
-        if (last_node.parent is None) and (path_tokens[i_last_ptkn] == '..'):
-            #In that case, we tried to back out beyond the root of the tree.
-            raise InputError('Error('+g_module_name+'.PtknsToNode()):\n'
-                             '        Invalid variable/class name:\n'
-                             '        \"'+PtknsToStr(path_tokens)+'\" located near '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)+'\n'
-                             '       There are too many \"..\" tokens in the path string.')
-
-        elif path_tokens[i_last_ptkn] == '...':
-            if i_last_ptkn+1 == len(path_tokens):
-                raise InputError('Error('+g_module_name+'.PtknsToNode()):\n'
-                                 '       Error in '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)+'\n'
-                                 '       Expected name following \"...\"\n')
-            else:
-                search_target = path_tokens[i_last_ptkn+1]
-                #In that case, we were unable to find the node referenced by "..." 
-                raise InputError('Error('+g_module_name+'.PtknsToNode()):\n'
-                                 '       Class or variable \"'+search_target+'\" not found\n'
-                                 '       in this context: \"'+PtknsToStr(path_tokens)+'\"\n'
-                                 '       located near '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno))
-
-        else:
-            #Then the reason is: The string in path_tokens[i_last_ptkn]
-            #was supposed to be a child of last_node but a child
-            #of that name was not found.
-            err_msg = 'Error('+g_module_name+'.PtknsToNode()):\n'+\
-                      '    Undefined variable/class name:\n'+\
-                      '       \"'+PtknsToStr(path_tokens)+'\",\n'+\
-                      '    This occured near or before '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)+'\n'+\
-                      '    (Specifically \"'+path_tokens[i_last_ptkn]+\
-                      '\" is not a subordinate of \"'+MaxLenStr(last_node.name,'/')+'\".)\n'+\
-                      '    This may be due to a typo located here or earlier.\n'+\
-                      '    It may also occur if you deleted the object earlier.  (Referring to a\n'+\
-                      '        deleted object is only forgiven when using [0-9] or [0:10] notation.)\n'+\
-                      '    If this object refers to an array you must use brackets []\n'+\
-                      '    to explicitly specify the element(s) you want from that array.\n'+\
-                      '    (To select multiple elements, you can use [*] or [0-9] or [0:10].)\n'
-                   
-            if (path_tokens[i_last_ptkn] in NodeToPtkns(last_node)):
-                err_msg += '\nIn this case:\n'+\
-                           '    It seems like you may have omitted a } character somewhere before:\n'+\
-                           '    '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)
-            raise InputError(err_msg)
-        assert(False) # One of the two conditions above should be true.
-
-    return last_node
-
-
-
-
-
-def StrToNode(obj_name, starting_node, dbg_loc):
-    path_tokens = obj_name.split('/')
-    return PtknsToNode(path_tokens, starting_node, dbg_loc)
-
-
-
-def NodeListToPtkns(node_list, dbg_loc=None):
-    assert(len(node_list) > 0) #The path must contain at least the starting node
-    path_tokens = [node_list[0].name]
-    for i in range(1, len(node_list)):
-        if node_list[i] == node_list[i-1].parent:
-            path_tokens.append('..')
-        else:
-            path_tokens.append(node_list[i].name)
-            # Now check to make sure the user supplied consistent information:
-            if (node_list[i] not in node_list[i-1].children):
-                raise InputError('Error('+g_module_name+'.NodeListToPtkns()):\n'
-                                 '        Undefined variable/class name:\n'
-                                 '        \"'+PtknsToStr(path_tokens)+'\" located near '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)+'\n'
-                                 '       (\"'+path_tokens[i]+'\" is not subordinate to \"'+MaxLenStr(node_list[i-1].name,'/')+'\")\n'
-                                 '       This could be an internal error.')
-    return path_tokens
-
-
-
-def NodeListToStr(node_list, dbg_loc=None):
-    assert(len(node_list) > 0) #The path must contain at least the starting node
-    path_str = node_list[0].name
-    for i in range(1, len(node_list)):
-        if node_list[i] == node_list[i-1].parent:
-            path_str += '/..'
-        else:
-            path_str += '/' + node_list[i].name
-            # Now check to make sure the user supplied consistent information:
-            if (node_list[i] not in node_list[i-1].children):
-                err_msg = 'Error('+g_module_name+'.NodeListToStr()):\n'+\
-                          '    Invalid variable/class name:\n' +\
-                          '    \"'+PtknsToStr(path_tokens)+'\"'
-                if dbg_loc != None:
-                    err_msg += ' located near '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)
-                err_msg += '\n' +\
-                           '       (\"'+node_list[i].name+'\" is not a subordinate of \"'+MaxLenStr(node_list[i-1].name,'/')+'\")\n'+\
-                           '    This could be an internal error.'
-                raise InputError(err_msg)
-    return path_str
-
-
-
-def NodeToPtkns(node):
-    ptkns = []
-    nd = node
-    while nd != None:
-        ptkns.append(nd.name)
-        nd = nd.parent
-    ptkns.reverse()
-    return ptkns
-
-
-
-def NodeToStr(node):
-    ptkns = NodeToPtkns(node)
-    assert(len(ptkns) > 0)
-    if node.parent is None:
-        assert(node.name == '')
-        return '/'
-    path_str = ptkns[0]
-    i = 1
-    while i < len(ptkns):
-        path_str += '/'+ptkns[i]
-        i += 1
-    return path_str
-
-
-
-def CatLeafNodesToTkns(cat_name, cat_node, leaf_node, dbg_loc):
-    assert((cat_node != None) and (leaf_node != None))
-    assert((cat_name != None) and  (cat_name != ''))
-
-    # Determine the path of the cat node
-    cat_node_ptkns = NodeToPtkns(cat_node)
-    cat_node_ptkns.append(cat_name+':')
-
-    # Determine the path of the leaf node (which should inherit from cat)
-    deleted = False
-    leaf_node_ptkns = []
-    if cat_node != leaf_node:
-        node = leaf_node
-        while node.parent != None:
-            if node.IsDeleted():
-                deleted = True
-                leaf_node_ptkns.append('DELETED_'+node.name)
-                break
-            leaf_node_ptkns.append(node.name)
-            if node.parent == cat_node:
-                break
-            node = node.parent
-        leaf_node_ptkns.reverse()
-
-        if not deleted:
-            # Check that leaf inherits from cat.  If not, print error.
-            if ((node.parent != cat_node) and (node != cat_node)):
-                err_msg = 'Error('+g_module_name+'.CatLeafNodesToPtkns()):\n'+\
-                          '      Invalid variable (category:leaf) pair\n'
-                if dbg_loc != None:
-                    cat_node_str = NodeToStr(cat_node)
-                    leaf_node_str = NodeToStr(leaf_node)
-                    err_msg += '    located near '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)+'\n'+\
-                               '    (\"'+leaf_node.name+'\" is not in the scope of \"'+cat_node_str+'/'+cat_name+':\")\n'+\
-                               '    This will happen if you used the \"category\" command to manually\n'+\
-                               '    create a category/counter which is not defined globally.\n'+\
-                               '\n'+\
-                               '    Note: Using the analogy of a unix style file system, \n'+\
-                               '    the problem is that \"'+leaf_node_str+'\"\n'+\
-                               '    is not a subdirectory of \"'+cat_node_str+'\".\n'+\
-                               '\n'+\
-                               '    Note: This often occurs when \".../\" is used. In that case, you may\n'+\
-                               '    be able to avoid this error by referring to your variable explicitly\n'+\
-                               '    by using chains of \"../\" tokens in the path instead of \".../\".\n'
-                               #'       Make sure that your variable you are using is defined in \n'+\
-                               #'       an environment (currently \"'+leaf_node_str+'\")\n'+\
-                               #'       which lies WITHIN the environment where the category was defined.\n'+\
-                               #'       (currently \"'+cat_node_str+'\").\n'
-                    raise InputError(err_msg)
-    else:
-        err_msg = 'Warning: Strange variable path'
-        if dbg_loc != None:
-            err_msg += ' near '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)
-        err_msg += '\n' +\
-            '    The category and leaf nodes for variable \"'+cat_name+':'+leaf_node.name+'\" are the same.\n'+\
-            '    Check to see that this variable is behaving the way you intended.\n'+\
-            '    (It\'s possible this could be an internal error in the program.)\n'
-        sys.stderr.write(err_msg)
-
-    # Merge the list of strings together into a single string:
-    return cat_node_ptkns + leaf_node_ptkns
-
-
-
-def CanonicalCatName(cat_name, cat_node, dbg_loc=None):
-    # Determine the path of the cat node
-    tkns = NodeToPtkns(cat_node)
-    tkns.append(cat_name)
-    #full_cat_name = tkns[0]
-    #for i in range(1,len(tkns)):
-    #    full_cat_name += '/'+tkns[i]
-    #  better way:
-    return '/'.join(tkns)
-
-
-    
-def CanonicalDescrStr(cat_name, cat_node, leaf_node, dbg_loc=None):
-    tkns = CatLeafNodesToTkns(cat_name, cat_node, leaf_node, dbg_loc)
-    descr_str = tkns[0]
-    for i in range(1, len(tkns)):
-        if (len(descr_str)>0) and (descr_str[-1] == ':'):
-            descr_str += tkns[i]
-        else:
-            descr_str += '/'+tkns[i]
-    return descr_str
-
-
-
-def CollapsePath(path_tokens):
-    """
-    CollapsePath() takes a list of Strings argument representing a 
-    directory-like path string 
-    (for example '/SUB1A/Sub2A/../Sub2B/sub3b/../sub3c/entry'), 
-    and replaces it with a version which should contain no '..' patterns. 
-    (In the example above, it returns /SUB1A/Sub2B/sub3c/entry')
-    """
-    new_ptkns = []
-    ndelete = 0
-    i = len(path_tokens)-1
-    while i >= 0:
-        if path_tokens[i] == '..':
-            ndelete += 1
-        else:
-            if (ndelete > 0) and (path_tokens[i] != ''):
-                # Note: "path_tokens[i] != '')"  means "/a/b//c" <-> "/a/b/c"
-                ndelete -= 1
-            else:
-                if len(path_tokens[i]) > 0: 
-                    new_ptkns.append(path_tokens[i])
-        i -= 1
-    new_ptkns.reverse()
-
-    if ndelete > 0:
-        return ndelete  # <-- useful to let caller know an error ocurred
-
-    return new_ptkns
-
-
-
-
-
-def FindCatNode(category_name, current_node, srcloc):
-    """ Search upwards (toward the ancester nodes), looking for a node
-    containing a category matching category_name (first argument).
-    Useful when the user specifies a category name, but neglects to 
-    specify which node it was defined in.
-    Note: there is no gaurantee that the category node returned by this function
-          contains an entry in it's "categories" list corresponding to this
-          category name.  You must check for this condition and handle it."""
-    cat_node = None
-    node = current_node
-    while True:
-        if category_name in node.categories:
-            cat_node = node
-            break
-        elif node.parent != None:
-            node = node.parent
-        else:
-            # node.parent is None,    ... we're done
-            break
-
-    if cat_node is None:
-        assert(node.parent is None)
-        #sys.stderr.write('Warning near ' +
-        #                 ErrorLeader(srcloc.infile, 
-        #                             srcloc.lineno)+'\n'+
-        #                 '       no category named \"'+category_name+'\" found.\n'+
-        #                 '       Creating a new global category: /'+
-        #                 category_name+':\n')
-        cat_node = node # the global node
-
-    assert(cat_node != None)
-
-    return cat_node
-
-
-def RemoveNullTokens(in_ptkns):
-    """This function just gets rid of useless empty tokens in the path ('', '.')
-       (However if '' appears at the beginning of a path, we leave it alone.)
-
-    """
-    out_ptkns = []
-    for i in range(0,len(in_ptkns)):
-        if ((in_ptkns[i] != '.') and
-            ((in_ptkns[i] != '') or (i==0))):
-            out_ptkns.append(in_ptkns[i])
-    # (I'm sure there are ways to write this in python 
-    #  using fewer lines of code.  Sigh.)
-    return out_ptkns
-            
-
-
-def DescrToCatLeafPtkns(descr_str, dbg_loc):
-    """  
-        Review: Variables in this program have three parts:
-     1) A variable category name (designating the type of variable).
-     2) A variable category path, which consists of a node which is an ancestor 
-        of the variable leaf (1) in the tree
-     3) A variable name ("leaf"), which refers to a node in the tree
-        (either a static type tree or instance tree)
-
-       DescrToCatLeafPtkns() takes a string describing a variable, 
-    as it appears in a template     (ie, a write() command, once it has been 
-    stripped of it's '$' or '@' prefix, and surrounding {} brackets)
-    ...and divides it into strings which specify the location of that leaf in
-    a static or instance tree, in addition to the name and location of the
-    category node.  Descriptor examples for atoms in water:
-              "AtomType:/Water/O",  There are only 2 --types-- of atoms in 
-              "AtomType:/Water/H",  a water molecule. We identify them this way.
-              "AtomID:O"     However each water molecule has 3 atoms, and we 
-              "AtomID:H1"    can give each atom in each water molecule a unique 
-              "AtomID:H2"    AtomID number.  "AtomID:H2" is the id number of the
-                             second hydrogen atom in the current water molecule.
-
-      ---- Output:  This function returns a 3-tuple: ----
-
-    leaf_ptkns  The name of the variable's leaf node, as well as the list of 
-               tokens denoting the path (named list of nodes) which lead to it.
-    cat_name   The name of the variable category (no path information)
-    cat_ptkns   A --suggestion-- for where to find the node containing the
-               category mentioned in "cat_name".  Same format as leaf_ptkns.
-
-    Examples:
-    "AtomType:/Water/O"  cat_name='AtomType', cat_path=[], leaf_ptkns=['','Water','O']
-    "AtomType:/Water/H"  cat_name='AtomType', cat_path=[], leaf_ptkns=['','Water','H']
-
-    "AtomID:O"       cat_name='AtomID', cat_path=[], leaf_ptkns=['O']
-    "AtomID:H1"      cat_name='AtomID', cat_path=[], leaf_ptkns=['H1']
-    "AtomID:H2"      cat_name='AtomID', cat_path=[], leaf_ptkns=['H2']
-    "mol:/"        cat_name='mol', cat_path=[], leaf_ptkns=['']
-    "mol:"         cat_name='mol', cat_path=[], leaf_ptkns=[]
-    "mol:../"      cat_name='mol', cat_path=[], leaf_ptkns=['..']
-    "../mol"       cat_name='mol', cat_path=[], leaf_ptkns=['..']
-    "$/peptide[3]/ResID:res[25]"  cat_name='ResID', cat_path=['', 'peptide[3]'], leaf_ptkns=['res[25]']
-
-    """
-
-    split_colon = descr_str.split(':')
-    if len(split_colon) > 2:
-        raise InputError('Error('+g_module_name+'.DescrToCatLeafPtkns())\n'
-                         '       Error near '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)+'\n\n'
-                         '       Bad variable descriptor: \"'+descr_str+'\"\n'+
-                         '       There can be at most one \':\' character in a variable descriptor.\n')
-    # ---- Are we using colon syntax (example '$atom:H1')? 
-    elif len(split_colon) == 2:
-        # The category name = text after the last '/' (if present)and before ':'
-        cat_ptkns  = split_colon[0].split('/')
-        cat_name   = cat_ptkns[-1]
-        # The text before that is the suggested (category) path 
-        cat_ptkns  = cat_ptkns[:-1] 
-        # if len(cat_ptkns) == 0:
-        #    cat_ptkns.append('.')
-
-        # The remaining text is the path leading to the leaf node.
-        if split_colon[1] != '':
-            leaf_ptkns = split_colon[1].split('/')
-        else:
-            leaf_ptkns = []
-
-        if (cat_name == ''):
-            raise InputError('Error('+g_module_name+'.DescrToCatLeafPtkns()):\n'
-                             '       Error near '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)+'\n\n'
-                             '       Bad variable descriptor: \"'+descr_str+'\"\n')
-    else:
-        # ---- Are we using colon-less syntax (example: "$../mol") ?
-        ptkns = split_colon[0].split('/')
-        cat_name  = ptkns[-1] # last token (eg. "mol") is the cat_name
-        leaf_ptkns = ptkns[:-1] # the rest is the leaf's path ("..")
-        if len(leaf_ptkns) == 0:
-            leaf_ptkns.append('.')
-        #cat_ptkns  = ptkns[:-1] # the same goes for the cat path suggestion
-        #if len(cat_ptkns) == 0:
-        #    cat_ptkns.append('.')
-        cat_ptkns  = []
-
-
-
-    #  On 2012-8-22, I commented out this line:
-    #return cat_name, RemoveNullTokens(cat_ptkns), RemoveNullTokens(leaf_ptkns)
-    #  and replaced it with:
-
-    return cat_name, RemoveNullTokens(cat_ptkns), leaf_ptkns
-
-
-
-
-
-
-
-
-def DescrToCatLeafNodes(descr_str, 
-                        context_node, 
-                        dbg_loc, 
-                        create_missing_nodes=False):
-    """
-    Variables in ttree correspond to nodes in a tree 
-    (and also categories to which they belong). 
-    DescrToCatLeafNodes() reads the name of a variable,
-    (its descriptor) and determines where in the tree
-    does this variable reside, and what is it's category?
-    This function is the heart of ttree because it is
-    the function used to interpret ttree variable syntax.
-    (It is very messy right now. I will clean up the code later. AJ 2011-9-06)
-
-       Arguments:
-    descr_str    The complete name that the user gave 
-                 to the variable. (Excluding '$' or '@')
-
-    context_node  The class (node) in which the variable
-                  was used.  descr_str is interpeted 
-                  relative to this context.  (This argument
-                  is similar to the current directory
-                  in which a command was issued in unix.)
-
-    dbg_loc      The location in the user's input file(s)
-                 where this variable is referred to.
-
-    create_missing_nodes
-                 If we lookup a variable whose leaf node
-                 does not exist yet, should we create it?
-                 Setting this argument to "True" allows
-                 us to augment the tree to add nodes 
-                 corresponding to variables.
-
-
-
-    -- Here is a greatly simplified version of DescrToCatLeafNodes(): --
-
-    def DescrToCatLeafNodes(descr_str, context_node, dbg_loc):
-       cat_name, cat_ptkns, leaf_ptkns = DescrToCatLeafPtkns(descr_str, dbg_loc)
-       cat_node = PtknsToNode(cat_ptkns, context_node, dbg_loc)
-       if len(cat_ptkns) > 0:
-           leaf_node = PtknsToNode(leaf_ptkns, cat_node, dbg_loc)
-       else:
-           leaf_node = PtknsToNode(leaf_ptkns, context_node, dbg_loc)
-       return cat_name, cat_node, leaf_node
-
-    (This version works, but it does not handle "..." corectly,
-    and it does not create missing nodes when needed.)
-
-
-    -- Here is a (probably unnecessary) review of terminology: --
-
-    Descriptor String:
-    The first argument ("descr_str") is a descriptor string.
-    A descriptor string typically contains ":" and "/" 
-    characters to to divide the string into pieces in order
-    to identify a category name, category node, and leaf node.
-    Conceptually, the variable's NAME is the leaf node.
-    The variable's TYPE is the category (node and name).
-
-    Node:
-    Nodes are used to represent both class objects and variable names
-      1) class objects 
-    Each type of class objects is represented by an StaticObj.
-    Each instantiated object is represented by an InstanceObj.
-      2) variable names (leaf nodes)
-    However variable names are also represented using either
-    StaticObjs (for @ static variables) or
-    InstanceObjs (for $ instance variables)
-    Again, all variables in ttree are members of a class object.
-    In this case, the name of the node corresponds to the variable's
-    name, and it's position in the tree refers to the class to which 
-    it belongs.
-    However "leaf nodes" do not uniquely identify the 
-    actual variable itself. A single node can refer to two different 
-    variables if they are in different categories.
-    All 3 identifiers (leaf node, category node, category name)
-    are needed to uniquely identify a ttree variable.  See below.
-
-    Ptkn (Path Token) 
-    Strings containing multiple '/' characters are typically used
-    to identify the location of the category and leaf nodes in the
-    tree (ie the path to the node).  The '/' characters are 
-    delimiters which break up the string into small pieces, (which 
-    are usually the names of classes).  
-    These pieces are called "path tokens" or "ptkns"
-
-    Leaf Node:    
-    It exists as a node in a tree (instead of a simple string)
-    because, just like member variables in a class in an
-    object oriented programming language (or in a C struct)
-    language, variables in ttree belong to the class in 
-    which they are defined.  The node's location in the 
-    tree represents which class it belongs to.
-    If a variable's leaf node name 
-    refers to a node which does no exist yet, then we create it
-    (assuming the "create_missing_nodes" argument is "True").
-
-    Category Node/Name:
-    Categories are a peculiar feature of ttree.  Categories
-    are groups of variables that share the same counter when
-    numeric values are automatically given to each variable.
-    So you can think of a category as a counter with a name.
-    Variables in different categories have different counters,
-    and are assigned numeric values independently. 
-    Consequently two variables in different categories 
-    may be assigned the same number.  But two variables 
-    in the same category are always given unique values.
-    Counters are typically global, but can have local scope.
-    (ie, only defined within a Class, or an instantiated 
-     class, and whatever other classes are nested or
-     instantiated beneath it.)  
-    Therefore to identify a counter/category you must specify
-    both a name AND a node. The node identifies the class where 
-    the scope is defined.  It is assumed that the Leaf Node 
-    (see above) lies within this scope (ie. somewhere after
-    it in the tree).
-      Example: local counters are used to keep track of the 
-    residues within in a protein chain. If we use a class to
-    represent the protein, we can create a local residue-
-    counter (category) within that protein.  Then when we 
-    instantiate the protein multiple times, this counter 
-    is reset for every new instance of of the protein.
-
-    """
-
-    cat_name, cat_ptkns, leaf_ptkns = DescrToCatLeafPtkns(descr_str, dbg_loc)
-
-
-
-    # ---- ellipsis hack ----
-    #
-    # Search for class:
-    # Most users expect ttree.py to behave like a 
-    # standard programming language: If the class they are 
-    # instantiating was not defined in this specific 
-    # location, they expect ttree.py to search for
-    # it outwards, first in the parent's environment, 
-    # and then in the parent's parent's environment, 
-    # and so on, until the object is found.
-    # For example, most users expect this to work:
-    # class Res{
-    #   write("Atoms") { 
-    #     $atom:CA @atom:CA 0.123 1.234 2.345
-    #     $atom:CB @atom:CB 1.234 2.345 3.456
-    #   }
-    # }
-    # class Protein{
-    #   write_once("AnglesByType") {
-    #     @angle:backbone @atom:Res/CA @atom:Res/CA @atom:Res/CA
-    # }
-    # Notice that in class Protein, we did not have to specify 
-    # where "Res" was defined because it is defined in the parent
-    # environment (ie. immediately outside Proteins's environment).
-    #    The general way to do this in ttree.py, is to
-    # use ellipsis syntax "@atom:.../Res/CA" symbol.  The 
-    # ellipsis ".../" tells ttree.py to search upwards
-    # for the object to the right of it ("Res")
-    #    In order to make ttree.py behave the way 
-    # most users are expecting, we artificially insert a 
-    # ".../" before the class name here.  (Later on, the
-    # code that processes the ".../" symbol will take
-    # care of finding A.  We don't have to worry about
-    # about doing that now.)
-    #
-    #   I think we only want to do this for variables with path information 
-    # such as "@atom:Res/CA" (which means that leaf_ptkns = ['Res', 'CA']).
-    # For simple variables like "@atom:CA", we don't automatically look upwards 
-    # unless the user eplicitly requests it.
-    #    (That's why we check to make sure that len(leaf_ptkns) > 1 below
-    #     before we insert '...' into the leaf_ptkns.)
-    # In other words, the two variables "@atom:CA" below are treated differently
-    #
-    # A {
-    #   write("Atoms") {
-    #     @atom:CA
-    #   }
-    #   class B {
-    #     write("Atoms") { 
-    #       @atom:CA
-    #     }
-    #   }
-    # }
-    #
-    if ((descr_str.find(':') != -1) and
-        #(not ((len(leaf_ptkns) == 1) and
-        #      (leaf_ptkns[0] == context_node.name))) and
-        #(len(leaf_ptkns) > 0) and 
-        (len(leaf_ptkns) > 1) and
-        (len(leaf_ptkns[0]) > 0) and 
-        (leaf_ptkns[0][0] not in ('.','*','?'))):
-
-        leaf_ptkns.insert(0, '...')
-    # ---- Done with "ellipsis hack" -----
-
-
-
-    #sys.stderr.write(' DescrToCatLeafNodes(): (cat_ptkns, cat_name, lptkns) = ('+
-    #                 str(cat_ptkns)+', \"'+cat_name+'\", '+str(leaf_ptkns)+')\n')
-
-    cat_node   = None
-    cat_start_node  = context_node
-    leaf_start_node = context_node
-
-    if (len(cat_ptkns) > 0):
-        if cat_ptkns[-1] == '...':        
-            # The "..." in this position means trace the path from the
-            # current node (context_node) up to cat_ptkns[:-1].
-            cat_start_node = PtknsToNode(cat_ptkns[:-1], context_node, dbg_loc)
-            # Later on, we will search upwards until we find an ancestor
-            # node containing a category matching cat_name.  This will
-            # be taken care of later.  (See "if cat_node is None:" below.)
-        else:
-            # In this case, the user supplied an explicit path
-            # for the category node.  Find it now.
-            cat_node   = PtknsToNode(cat_ptkns, context_node, dbg_loc)
-            # Whenever the user supplies an explicit path, then
-            # the cat node should be the starting location from
-            # which the leaf path is interpreted.  This nearly 
-            # insures that the leaf node will be an ancestor 
-            # of the category node, which is what we want.
-            leaf_start_node = cat_node
-
-    if cat_node is None:
-        # Otherwise, the user did not indicate where the category
-        # node is defined, but only supplied the category name.
-        # (This is the most common scenario.)
-        # In this case, climb up the tree to the parent
-        # until you find an ancestor with a category whose
-        # name matches cat_name.  
-        cat_node = FindCatNode(cat_name, cat_start_node, dbg_loc)
-
-    if (cat_name not in cat_node.categories):
-        if create_missing_nodes:
-            # If this is the first time we encountered a variable in this 
-            # category (ie if it's the first time we encountered a variable 
-            # with this category's name and node), then we must create a
-            # new entry in the cat_node.categories associative container
-            # (using cat_name as the dictionary key).
-            cat_node.categories[cat_name] = Category(cat_name)
-        else:
-            raise InputError('Error('+g_module_name+'.DescrToCatLeafNodes()):\n'
-                             '       Error near '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)+'\n'
-                             '       Category named \"'+cat_name+'\" not found at\n'
-                             '       position '+NodeToStr(cat_node)+'\n')
-
-
-    # ---------- Now look up the leaf node -----------
-
-
-
-    if (len(leaf_ptkns) > 0) and (leaf_ptkns[-1] == 'query()'):
-        #   Special case: "query()"
-        # Variables named "query()" are not really variables. 
-        # (They are a way for users to query a category's counter.)
-        # But we treat them as such internally. Consequently we
-        # give them unique names to avoid clashes (just in case 
-        # "query()" appears multiple times in the same context).
-        leaf_ptkns[-1] = '__query__'+str(dbg_loc.order)
-
-
-
-    # Lookup the path for the leaf:
-    #
-    # Often, the leaf that the path refers to does not 
-    # exist yet.  For example, it is common for a template to
-    # contain a reference to "$atom:CA". If the current context_node
-    # is "/protein1/res22", this means that the leaf should be 
-    # at "/protein1/res22/CA".  (However in this example, "CA" 
-    # is not a class that has been defined yet.  It is the name
-    # of a variable which which may not have even been mentioned 
-    # before.  Think of "CA" as a variable placeholder. 
-    #
-    # So we follow the path tokens as far as we can:
-    i_last_ptkn, last_node = FollowPath(leaf_ptkns, 
-                                        leaf_start_node, 
-                                        dbg_loc)
-
-    # Did we find the node?
-    if i_last_ptkn == len(leaf_ptkns):
-
-        leaf_node = last_node
-
-    else:
-
-        # If we are here, then we did not find the node.
-        # The unrecognized token is stored in
-        #   leaf_ptkns[i_last_ptkn]
-
-        if leaf_ptkns[i_last_ptkn] == '...':
-            # ----------------------------------------------
-            # ----    UGHH  I hate dealing with '...'   ----
-            # ----(Messy code to follow in this section)----
-            # ----------------------------------------------
-            # The "..." means different things depending on
-            # whether or not it is the last token in leaf_ptkns.
-
-            if i_last_ptkn+1 < len(leaf_ptkns):
-                # If "..." is NOT the last token in leaf_ptkns, we
-                # should search for an ancestor of this node who has
-                # a child whose name matches a the requested target
-                # string (located in leaf_ptkns[i_last_ptkn+1])
-                search_target = leaf_ptkns[i_last_ptkn+1]
-                # If such an ancestor exists, then FollowPath() 
-                # should have already found it for us. 
-                #     This means it was not found.
-                # So if there is only one more token in the
-                # list of tokens, then create the needed node
-                if (create_missing_nodes and
-                    (i_last_ptkn+1 == len(leaf_ptkns)-1)):
-                    # Create a new leaf node and link it:
-                    new_leaf_name = leaf_ptkns[-1]
-                    parent_node = last_node
-                    # Is this parent_node an StaticObj? (..or inherit from StaticObj?)
-                    if isinstance(parent_node, StaticObj):
-                        parent_node.children.append(StaticObj(new_leaf_name, parent_node))
-                    elif isinstance(parent_node, InstanceObj):
-                        parent_node.children.append(InstanceObjBasic(new_leaf_name, parent_node))
-                    else:
-                        assert(False) # (only 2 types of nodes are possible)
-                    # Now assign the pointer
-                    leaf_node = parent_node.children[-1]
-                else:
-                    #In that case, we were unable to find the node referenced by "..." 
-                    raise InputError('Error('+g_module_name+'.DescrToCatLeafNodes()):\n'
-                                     '       Broken path.\n' # containing ellipsis (...)\n'
-                                     '       class/variable \"'+search_target+'\" not found in this\n'
-                                     '       context: \"'
-                                     #+var_ref.prefix + var_ref.descr_str + var_ref.suffix+'\"\n'
-                                     +descr_str+'\"\n'
-                                     '       located near '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno))
-
-
-            else:    # if i_last_ptkn+1 < len(leaf_ptkns):
-
-
-                # If "..." IS the last token, then it means:
-                # we want to search for the CATEGORY NAME,
-                # This is very different.
-                # It means we need to:
-                #   search backwards up the ancestor tree until
-                #   we find an ancestor variable (of last_node)
-                #   which has the right category, (ie until you 
-                #   find an ancestor node with a variable (VarRef) 
-                #   pointing to it with belonging to the correct
-                #   category node and name (determined above).)
-                #  If not found, then use the current context_node.
-
-                assert(cat_name in cat_node.categories)
-                var_bindings = cat_node.categories[cat_name].bindings
-
-                node = last_node
-                while (node != None):
-                    # Recall that cat_node.categories[cat_name]
-                    # is a dictionary whose keys are leaf nodes
-                    # corresponding to the variables in this category.
-                    if node in var_bindings:
-                        # then we found it, and we're done
-                        break
-                    else:
-                        node = node.parent
-
-                if node != None:
-                    leaf_node = node
-
-                else:
-                     # If not found, have it point to the 
-                     # current (context) node.
-                     leaf_node = context_node
-
-            # -----------------------------------------------
-            # -- Finished dealing with '...' in leaf_ptkns --
-            # -----------------------------------------------
-
-
-        elif (create_missing_nodes and
-              ((i_last_ptkn == len(leaf_ptkns)-1) or
-               HasWildCard('/'.join(leaf_ptkns)))):
-
-        #elif (create_missing_nodes and
-        #      (i_last_ptkn == len(leaf_ptkns)-1)):
-
-            # Again, another reason the leaf-node was not found is
-            # that it refers to a leaf node which has not yet been
-            # created.  If the path was valid until up to the last
-            # token, then we sould create a new node with this name.
-            #  -- This is a common scenario.                 --
-            #  -- This is how all new variables are created. --
-            # Anyway, we handle that here:
-
-            # Create a new leaf node and link it:
-            new_leaf_name = leaf_ptkns[-1]
-            new_leaf_name = '/'.join(leaf_ptkns[i_last_ptkn:])
-            parent_node = last_node
-            # Is this parent_node an StaticObj? (..or does it inherit from StaticObj?)
-            if isinstance(parent_node, StaticObj):
-                parent_node.children.append(StaticObj(new_leaf_name, parent_node))
-            elif isinstance(parent_node, InstanceObj):
-                parent_node.children.append(InstanceObjBasic(new_leaf_name, parent_node))
-            else:
-                assert(False) # (only 2 types of nodes are possible)
-            # Now assign the pointer
-            leaf_node = parent_node.children[-1]
-
-
-        else:
-
-            # Otherwise, the user made a mistake in the path.
-            # Figure out which kind of mistake and print an error.
-
-            if (last_node.parent is None) and (leaf_ptkns[i_last_ptkn] == '..'):
-                #In that case, we tried to back out beyond the root of the tree.
-                raise InputError('Error('+g_module_name+'.DescrToCatLeafNodes()):\n'
-                                 '       Broken path in variable:\n'
-                                 #'       \"'+var_ref.prefix + var_ref.descr_str + var_ref.suffix+'\"\n'
-                                 '       \"'+ descr_str + '\"\n'
-                                 '    located near '+
-                                 ErrorLeader(dbg_loc.infile, 
-                                             dbg_loc.lineno)+'\n'
-                                 '       There are too many \"..\" tokens in the path string.')
-
-
-            else:
-
-                #Then the reason is: The string in leaf_ptkns[i_last_ptkn]
-                #was supposed to be a child of last_node but a child
-                #of that name was not found.
-                raise InputError('Error('+g_module_name+'.DescrToCatLeafNodes()):\n'
-                                 '       Broken path / Undefined variable:\n'
-                                 #'       \"'+var_ref.prefix + var_ref.descr_str + var_ref.suffix+'\"\n'
-                                 '       \"'+ descr_str + '\"\n'
-                                 '    located near '+
-                                 ErrorLeader(dbg_loc.infile, 
-                                             dbg_loc.lineno)+'\n'
-                                 '       Undefined: \"'+PtknsToStr(leaf_ptkns)+'\"\n'
-                                 '       (Specifically \"'+leaf_ptkns[i_last_ptkn]+
-                                 '\" is not a subordinate of \"'+MaxLenStr(last_node.name,'/')+'\")')
-                                 #'\n    This could be a typo or spelling error.')
-
-    return cat_name, cat_node, leaf_node
-
-
-
-
-
-
-
-
-
-def DescrToVarBinding(descr_str, context_node, dbg_loc):
-    """ DescrToVarBinding() is identical to LookupVar(), but it has a name 
-    that is harder to remember.  See comment for LookupVar() below.
-
-    """
-    cat_name, cat_node, leaf_node = DescrToCatLeafNodes(descr_str, 
-                                                        context_node, 
-                                                        dbg_loc)
-
-    if cat_name in cat_node.categories:
-        category = cat_node.categories[cat_name]
-        var_bindings = category.bindings
-        if leaf_node in var_bindings:
-            var_binding = var_bindings[leaf_node]
-        else:
-            raise InputError('Error('+g_module_name+'.DescrToVarBinding()):\n'
-                             '       Error near '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)+'\n'
-                             '       Bad variable reference: \"'+descr_str+'\".  There is\n'
-                             '       There no category named \"'+cat_name+'\" defined for "'+NodeToStr(cat_node)+'\".\n')
-    else:
-        raise InputError('Error('+g_module_name+'.DescrToVarBinding()):\n'
-                         '       Error near '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)+'\n'
-                         '       Bad variable reference: \"'+descr_str+'\".  There is\n'
-                         '       no category named \"'+cat_name+'\" defined for "'+NodeToStr(cat_node)+'\".\n')
-
-    return var_binding
-
-
-
-
-
-# Wrappers:
-
-def LookupVar(descr_str, context_node, dbg_loc):
-    """ LookupVar() looks up a string (a variable descriptor, which is the
-    variable's name, excluding the '$', '@' prefixes and any '{}' brackets.)
-    This function returns the variable's "VarBinding" (the variable-name:value 
-    pair). This is useful for querying or changing the value of a variable.
-        Because nearly all variables are local, you must specify the starting 
-    node (ie. the node corresponding to the class in which this class 
-    or variable was referred to).  This is typically the global node.
-
-    """
-    return DescrToVarBinding(descr_str, context_node, dbg_loc)
-
-
-
-
-def LookupNode(obj_name, starting_node, dbg_loc):
-    """ LookupNode() parses through a string like 
-          '../ClassA/NestedClassB'
-        and returns the corresponding node.
-        Nodes are data types used for representing a class or class instance.
-        They are also used for storing variables.
-          'ClassA/NestedClassB/VariableC'
-        Because nearly all variables are local, you must specify the starting 
-        node (ie. the node corresponding to the class in which this class 
-        or variable was referred to).  This is typically the global node.
-
-        """
-    return StrToNode(obj_name, starting_node, dbg_loc)
-
-
-
-
-
-class SimpleCounter(object):
-    __slots__=["n","nincr"]
-
-    def __init__(self, n0 = 1, nincr = 1):
-        self.n = n0 - nincr
-        self.nincr = nincr
-
-    def query(self):
-        return self.n
-
-    def incr(self):
-        self.n += self.nincr
-
-    def __copy__(self): #makes a (deep) copy of the counter in its current state
-        return SimpleCounter(self.n + self.nincr, self.nincr)
-    
-
-
-
-class Category(object):
-    """
-    Category contains a list of all of the variables which belong
-    to the same category, as well as some supporting information.
-
-       Attributes:
-
-    name         The name of the category (a string)
-
-    bindings     An OrderedDict() containing leaf_node:VarBinding 
-                 (key:value) pairs. Variables are looked up by their leaf node.
-                 The actual variable name (which simply refers to the leaf node)
-                 and values are both stored in the VarBinding data structure.
-
-    counter      A counter object like "SimpleCounter". Each time counter.incr()
-                 is invoked it should return a unique string (typically this is
-                 simply a string representing an integer which is incremented).
-
-    """
-
-    __slots__=["name","bindings","counter","manual_assignments","reserved_values"]
-
-    def __init__(self, 
-                 name = '', 
-                 bindings = None, 
-                 counter = None,
-                 manual_assignments = None,
-                 reserved_values = None):
-
-        self.name = name
-
-        if bindings is None:
-            self.bindings = OrderedDict()
-        else:
-            self.bindings = bindings
-
-        if counter is None:
-            self.counter = SimpleCounter(1,1)
-        else:
-            self.counter = counter
-
-        if manual_assignments is None:
-            self.manual_assignments = OrderedDict()
-        else:
-            self.manual_assignments = manual_assignments
-
-        if reserved_values is None:
-            self.reserved_values = OrderedDict()
-        else:
-            self.reserved_values = reserved_values
-
-
-
-class StaticObj(object):
-    """  StaticObjs and InstanceObjs:
-
-       The state of the system is stored in two different trees:
-    1) The static tree:
-       StaticObj trees are similar "class" definitions in an OOP language.
-       These trees contains class definitions, and their nested classes,
-       and instructions for how to create new instances (copies) of this class.
-       Nodes in this tree are stored using StaticObjs:
-    2) The instance tree: 
-       This tree contains classes that have been instantiated, and any sub-
-       classes (members or attributes) that are instantiated as a result.
-       This tree is automatically generated by instantiating the root
-       StaticObj.  Nodes in this tree are stored using InstanceObjs.
-
-      StaticObjs and InstanceObjs both contain 
-         "commands" (commands which usually involve instructions 
-                     for writing templates)
-         "categories" (local counters used to assign variables. See below.)
-         "children" (branches in the tree. -Not- OOP class children. See below.)
-      StaticObjs also contain
-         "instance_commands"
-         "instance_categories"
-         These three members contain information to create a new instance/copy
-         of this class (how to construct an InstanceObj from an StaticObj).
-
-    StaticObj contains the member function Parse() which builds the global static 
-    tree by parsing the contents of a text file supplied by the user.
-
-    The external function BuildInstanceTree(), creates the global instance tree
-    from the global static tree (a tree of StaticObjs).
-
-    -----  CLASS MEMBERS OF StaticObj: ----
-     0) Name:
-        Every class (object type) has a name.  It is stored in self.name.
-     To make it easier to distinguish the names of classes from the names of
-     individual instances of that class, I recommend using a capital letter
-     for the name of a class type (and lower-case letters for instances).
-
-     1) Commands 
-        Commands are usually instructions for writing templates.
-      Templates are blocks of ordinary text which contain variables.  
-      (Variables in this program consist of variable names, categories, 
-      and (eventually) bound values (usually generated automatically),
-      which will be substituted into the template to generate a text file.)
-      A class can contain multiple templates, each one having a unique name
-      which also happens to be the name of the file that will be created when
-      the template is written.
-      Variants:
-
-          self.commands:
-      Some templates are written immediate after the class is defined
-      (stored in "self.commands").
-      Example: The "write_once()" command.
-
-          self.instance_commands:
-      Other templates are written when an instance/copy of the class is created
-      (stored in "self.instance_commands".
-      Example: The "write()" command.
-
-    2) Children
-          self.children:
-       Class definitions can be defined from within the definition of other
-       ("parent") classes.  These nested classes are referred to as "children".
-       These sub-classes are not "children" in the OOP sense of the word at
-       all (they do not have any of the the traits of their "parents").
-       However in the source code I refer to them as "children" because here 
-       they are implemented as "child" nodes (branches) in the tree-like
-       data-structure used to store class definitions (the static tree).
-
-    3) Categories
-        This is a new concept and is difficult to explain.
-        Recall that each class contains a list of templates containing raw text,
-        interspersed with variables (whose values will determined later).
-        In most cases, variables are assigned to integer values which are 
-        automatically generated by incrementing a counter. Simply put, 
-        "categories" are collections of variables which share the same counter.
-        Within a category, the goal is to assign a unique integer (or other 
-        symbol) to each distinct variable in this category.
-        To avoid name-clashes, variable names have local "scope".
-        This scope is the "leaf_token"
-
-        Categories can be specific to a particular class (node), and any of the
-        classes (nodes) which are nested within it, but by default are global.
-        (This means they "belong" to the global (outermost) node by default.)
-        All the various categories which are defined within a particular
-        StaticObj are stored in self.categories.
-        Static variables (ie. variables with a '@' prefix) are stored this way.
-
-           "self.categories"
-        If a class contains a new category, it means that if any nested 
-        classes defined within that class definition contain (static, '@') 
-        variables whose categories match the category name, their values will 
-        be determined by looking up the couter associated with this category
-        stored locally (here) in self.categories.  All variables belonging
-        to this category are stored in "self.categories[category_name]".
-           "self.instance_categories"
-        Recall that creating a new copy (instance) of a class automatically 
-        creates an InstanceObj in the instance-tree.  InstanceObj's have a 
-        ".categories" attribute of their own, the contents of which are
-        copied from this StaticObj's "self.instance_categories" attribute.
-        Instantiating a new class also spawns the instantiation of any 
-        sub-classes.
-        If any of these "instance children" contain variables whose category
-        names match a category stored in the parent InstanceObj's .categories
-        dictionary, then their values will be determined by that InstanceObj's
-        counter for that category name.
-    4)  Parent: 
-        A link to the parent StaticObj is stored in self.parent.
-
-    """
-
-    # sigh
-
-    __slots__=["name",
-               "parent",
-               "children",
-               "categories",
-               "commands",
-               "srcloc_begin",
-               "srcloc_end",
-               "deleted",
-               "class_parents",
-               "namespaces",
-               "instname_refs",
-               "instance_categories",
-               "instance_commands_push",
-               "instance_commands",
-               "instance_commands_pop"]
-
-    def __init__(self, 
-                 name='',
-                 parent=None):
-        """
-        The members/attributes of StaticObj are defined in the comment
-        for StaticObj above.  """
-
-        # The following members are shared by both InstanceObj and StaticObj:
-
-        self.name = name
-
-        self.parent = parent    #For traversing the global static template tree
-
-        self.children = []           # Nested class definitions. 
-
-        self.categories=OrderedDict()  #<- new variable categories that are only defined
-                                 # in the context of this molecule's type definition
-        self.commands=[]         # Commands to carry out (only once)
-
-        ##vb##self.var_bindings=[]     # List of variables assigned to this object.
-
-        self.srcloc_begin = None     # Keep track of location in user files
-        self.srcloc_end   = None     # (useful for error message reporting)
-
-        self.deleted      = False    # Users can delete static objects?
-                                     # (why not?)
-
-        # The following members are not shared with InstanceObj:
-
-        self.class_parents = []  # classes we inherit traits from (this is
-                                 # similar to the parent/child relationship
-                                 # in an object-oriented-programming language)
-
-        self.namespaces = []  # A list of classes we also look in when searching
-                              # for other static nodes or variables. (similar to
-                              # class_parents, but only used for searches.)
-
-        self.instname_refs = {}  # <-- used for debugging to insure that
-                                 #     two instances do not have the same name
-
-        self.instance_categories=OrderedDict()#<-new variable categories that are defined
-                                   #within the scope of this molecule's instance
-        self.instance_commands_push=[]  #1)process these commands first by adding
-                                       #  these commands to InstanceObj.commands
-                                       #  (before you deal with class_parents)
-        self.instance_commands=[]      #2) then add this to InstanceObj.commands
-        self.instance_commands_pop=[] #3) finally add these commands
-
-
-
-    def DeleteSelf(self):
-        self.deleted = True
-
-
-
-    def IsDeleted(self):
-        return self.deleted
-
-
-    ##vb##def AddVarBinding(self, var_binding):
-    ##vb##    if self.var_bindings is None:
-    ##vb##        self.var_bindings = [var_binding]
-    ##vb##    else:
-    ##vb##        self.var_bindings.append(var_binding)
-
-
-    def Parse(self, lex):
-
-        """ Parse() builds a static tree of StaticObjs by parsing text file.
-        -The "lex" argument is a file or input stream which has been converted 
-         to a "TemplateLexer" object (similar to the python's built-in shlex lexer).
-        """
-
-        #sys.stdout.write(' -- Parse() invoked --\n')
-
-        # Keep track of the location in the users' input files where this
-        # class object is first defined.  (Keep in mind that the user might 
-        # augment their original class definition, adding new content to an
-        # existing class.  In that case self.srcloc_begin will have already 
-        # been assigned.  We don't want to overwrite it in that case.)
-        if self.srcloc_begin is None:  # <-- not defined yet?
-            self.srcloc_begin = lex.GetSrcLoc()
-
-        while True:
-
-            cmd_token = lex.get_token()
-
-            #print('Parse(): token = \"'+cmd_token+'\", '+lex.error_leader())
-
-            if cmd_token == lex.eof:
-                #print('Parse(): EOF encountered\n')
-                break
-
-
-            if ((cmd_token == 'write') or 
-                (cmd_token == 'write_once') or
-                (cmd_token == 'create_var') or
-                (cmd_token == 'create_vars')):
-                open_paren  = lex.get_token()
-
-                #print('Parse():     open_paren=\"'+open_paren+'\"')
-                if open_paren=='{': 
-                    # ..then the user neglected to specify the "dest" file-name
-                    # argument.  In that case, supply the default, ''.
-                    # (which is shorthand for the standard out in this case)
-                    open_curly     = open_paren[0]
-                    open_paren     = ''
-                    close_paren    = ''
-                    tmpl_filename = ''
-                    srcloc  = lex.GetSrcLoc()
-                else:
-                    tmpl_filename = lex.get_token()
-                    if tmpl_filename == ')':
-                        tmpl_filename = ''
-                        close_paren = ')'
-                    else:
-                        close_paren    = lex.get_token()
-                    open_curly     = lex.get_token()
-                    srcloc        = lex.GetSrcLoc()
-
-                if ((cmd_token == 'create_var') or
-                    (cmd_token == 'create_vars')):
-                    tmpl_filename = None
-                    # This means: define the template without attaching 
-                    # a file name to it. (IE., don't write the contents
-                    # of what's enclosed in the curly brackets { } to a file.)
-                
-                if ((open_curly != '{') or 
-                    ((open_paren == '')  and (close_paren != '')) or
-                    ((open_paren == '(') and (close_paren != ')'))):
-                    raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
-                                     '       Error in '+lex.error_leader()+'\n\n'
-                                     'Syntax error at the beginning of the \"'+cmd_token+'\" command.')
-                if tmpl_filename != None:
-                    tmpl_filename = RemoveOuterQuotes(tmpl_filename, lex.quotes)
-                # ( The previous line is similar to:
-                #   tmpl_filename = tmpl_filename.strip(lex.quotes) )
-
-                tmpl_contents = lex.ReadTemplate()
-                StaticObj.CleanupReadTemplate(tmpl_contents, lex)
-
-                #sys.stdout.write('  Parse() after ReadTemplate, tokens:\n\n')
-                #print(tmpl_contents)
-                #sys.stdout.write('\n----------------\n')
-
-                        
-                if cmd_token == 'write_once':
-                    # Check for a particular bug:
-                    #    Ordinary instance variables (preceded by a '$')
-                    #    should never appear in a write_once() statement.
-                    for entry in tmpl_contents:
-                        if (isinstance(entry, VarRef) and 
-                            (entry.prefix[0]=='$')):
-                            raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
-                                             '       Error near '+ErrorLeader(entry.srcloc.infile,
-                                                                       entry.srcloc.lineno)+'\n'
-                                             '       Illegal variable: \"'+entry.prefix+entry.descr_str+entry.suffix+'\"\n'
-                                             '       All variables in a \"write_once()\" statement must be statically\n'
-                                             '       defined, and hence they must begin with a \'@\' prefix character.\n'
-                                             '       (not a \'$\' character).\n'
-                                             '       Suggestion: Use the \"write()\" command instead.\n')
-
-
-
-                if cmd_token == 'write':
-                    commands = self.instance_commands
-                elif cmd_token == 'write_once':
-                    commands = self.commands
-                elif ((cmd_token == 'create_var') or 
-                      (cmd_token == 'create_vars')):
-                    commands = self.instance_commands
-                else:
-                    assert(False) 
-
-                command = WriteFileCommand(tmpl_filename, 
-                                           tmpl_contents,
-                                           srcloc)
-                commands.append(command)
-
-            # end of "if (cmd_token == 'write') or (cmd_token == 'write_once'):"
-
-            elif cmd_token == 'delete':
-
-                instobj_descr_str = lex.get_token()
-                instobj_srcloc = lex.GetSrcLoc()
-                delete_command = DeleteCommand(instobj_srcloc)
-                mod_command = ModCommand(delete_command,
-                                         instobj_descr_str)
-                self.instance_commands.append(mod_command)
-
-            elif cmd_token == 'using':
-
-                namespacecom_str = lex.get_token()
-                if namespacecom_str != 'namespace':
-                    raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
-                                     '       Error near '+lex.error_leader()+'\n'
-                                     '       The \"'+cmd_token+'\" command must be followed by the \"namespace\" keyword.')
-                namespace_str = lex.get_token()
-
-                stnode = StrToNode(namespace_str,
-                                   self,
-                                   lex.GetSrcLoc())
-
-                self.namespaces.append(stnode)
-
-            elif cmd_token == 'category':
-
-                cat_name = lex.get_token()
-
-                cat_count_start = 1
-                cat_count_incr  = 1
-
-                open_paren = lex.get_token()
-                if (open_paren == '('):
-                    token = lex.get_token()
-                    if token == ',':
-                       token = lex.get_token()
-                    if token != ')':
-                        # Interpret token as an integer, float, or string
-                        try:
-                            cat_count_start = int(token)
-                        except ValueError:
-                            try:
-                                cat_count_start = float(token)
-                            except ValueError:
-                                cat_count_start = RemoveOuterQuotes(token, '\'\"')
-                        token = lex.get_token()
-                        if token == ',':
-                            token = lex.get_token()
-                        if token != ')':
-                            # Interpret token as an integer,float,or string
-                            try:
-                                cat_count_incr = int(token)
-                            except ValueError:
-                                try:
-                                    cat_count_incr = float(token)
-                                except ValueError:
-                                    cat_count_incr = RemoveOuterQuotes(token, '\'\"')
-                            token = lex.get_token()
-                            if token != ')':
-                                raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
-                                                 '       Error near '+lex.error_leader()+'\n'
-                                                 '       \"'+cmd_token+' '+cat_name+'...\" has too many arguments,\n'
-                                                 '       or lacks a close-paren \')\'.\n')
-                else:
-                    lex.push_token(open_paren)
-
-                if (isinstance(cat_count_start, basestring) or 
-                    isinstance(cat_count_incr, basestring)):
-                    raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
-                                     '       Error near '+lex.error_leader()+'\n'
-                                     '       \"'+cmd_token+' '+cat_name+'('+
-                                     str(cat_count_start)+','+
-                                     str(cat_count_incr)+')\"\n'
-                                     '       Only numeric counters are currently supported.\n')
-
-                # check for really stupid and unlikely errors:
-                if type(cat_count_start) is not type(cat_count_incr):
-                    if ((isinstance(cat_count_start, int) or
-                         isinstance(cat_count_start, float))
-                        and
-                        (isinstance(cat_count_incr, int) or
-                         isinstance(cat_count_incr, float))):
-                        cat_count_start = float(cat_count_start)
-                        cat_count_incr  = float(cat_count_incr)
-                    else:
-                        raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
-                                         '      Error near '+lex.error_leader()+'\n'
-                                         '      Problem with \"'+cmd_token+'\" command.\n')
-
-                prefix = cat_name[0]
-                cat_name = cat_name[1:]
-                # Add this category to the list.
-                if prefix == '@':
-                    self.categories[cat_name] = Category(cat_name)
-                    self.categories[cat_name].counter=SimpleCounter(cat_count_start,
-                                                                    cat_count_incr)
-                elif prefix == '$':
-                    self.instance_categories[cat_name] = Category(cat_name)
-                    self.instance_categories[cat_name].counter=SimpleCounter(cat_count_start,
-                                                                             cat_count_incr)
-                else:
-                    raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
-                                     '       Error near '+lex.error_leader()+'\n'
-                                     '       category name = \"'+cat_name+'\" lacks a \'$\' or \'&\' prefix.\n'
-                                     '       This one-character prefix indicates whether the variables in this\n'
-                                     '       new category will be static or dynamics variables\n')
-
-
-
-            elif (cmd_token == '}') or (cmd_token == ''):
-                # a '}' character means we have reached the end of our scope.
-                # Stop parsing and let the caller deal with the remaining text.
-                # (And a '' means we reached the end of the file... I think.)
-                break
-
-
-            #elif (cmd_token == 'include'):
-                # "include filename" loads a file (adds it to the file stack)
-                # The "TtreeShlex" class (from which "lex" inherits) handles 
-                # "include" statements (ie. "source" statements) automatically.
-
-            else:
-                # Otherwise, 'cmd_token' is not a command at all.
-                # Instead it's the name of an object which needs to be
-                # defined or instantiated.
-                # First, let's figure out which.
-
-                # (small detail: The "class" keyword is optional
-                #                and can be skipped.)
-                if cmd_token == 'class':
-                    object_name = lex.get_token()
-                else:
-                    object_name = cmd_token
-
-                next_symbol = lex.get_token()
-                #print('Parse(): next_token=\"'+next_symbol+'\"')
-
-                class_parents = []
-
-                if next_symbol == 'inherits':
-
-                    # Then read in the list of classes which are parents of
-                    # of this class.  (Multiple inheritance is allowed.)
-                    # (We don't yet check to insure that these are valid class 
-                    #  names.  We'll do this later in LookupStaticRefs().)
-
-                    syntax_err_inherits = False
-
-                    while True:
-                        next_symbol = lex.get_token()
-                        if ((next_symbol == '{') or
-                            (next_symbol == lex.eof)):
-                            break
-                        elif (next_symbol == '='):
-                            syntax_err_inherits = True
-                            break
-                        else:
-                            class_parents.append(StrToNode(next_symbol,
-                                                           self,
-                                                           lex.GetSrcLoc()))
-                    if len(class_parents) == 0:
-                        syntax_err_inherits = True
- 
-                    if syntax_err_inherits:
-                        raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
-                                         '      Error near '+lex.error_leader()+'\n'
-                                         '      \"inherits\" should be followed by one or more class names.\n')
-
-
-                if next_symbol == '{':
-                    child_name = object_name
-
-                    # Check to see if this class has already been defined. 
-                    # (IE. check if it present in the list of children.) 
-                    # If the name (child_name) matches another class (child), 
-                    # then the contents of the new class will be appended to 
-                    # the old.  This way, class definitions can be augmented 
-                    # later.  (This is the way "namespaces" work in C++.)
-                    child = None
-                    for child in self.children:
-                        if child.name == child_name:
-                            break
-                    # If found, we refer to it as "child". 
-                    # If not, then we create a new StaticObj named "child". 
-                    if (child is None) or (child.name != child_name):
-                        child = StaticObj(child_name, self)
-                        self.children.append(child)
-                    assert(child in self.children)
-                    # Either way we invoke child.Parse(), to 
-                    # add contents (class commands) to child. 
-                    child.Parse(lex)
-                    child.class_parents += class_parents
-
-
-
-                elif next_symbol == '=':
-                    next_symbol = lex.get_token()
-                    if next_symbol == 'new':
-                        base_name = object_name
-                        base_srcloc = lex.GetSrcLoc()
-                        if base_name.find('/') != -1:
-                            raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
-                                             '       Error near '+ErrorLeader(base_srcloc.infile,
-                                                                        base_srcloc.lineno)+'\n'
-                                             '          (You can not instantiate some other class\'s members.)\n'
-                                             '       Invalid instance name: \"'+base_name+'\"\n')
-                            
-                        elif base_name in self.instname_refs:
-                            ref_srcloc = self.instname_refs[base_name]
-                            raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
-                                             '       Duplicate class/array \"'+base_name+'\"\n'
-                                             '       This occurs near:\n'
-                                             '         '+ErrorLeader(ref_srcloc.infile,
-                                                                     ref_srcloc.lineno)+'\n'
-                                             '       and also near:\n'
-                                             '         '+ErrorLeader(base_srcloc.infile,
-                                                                     base_srcloc.lineno)+'\n')
-                        else:
-                            self.instname_refs[base_name] = base_srcloc
-
-                        # If the statobj_str token contains a ']' character
-                        # then this means the user wants us to make multiple 
-                        # copies of this template.  The number of copies 
-                        # to instantiate is enclosed in the [] characters
-                        # (Example wat = new Water[3000] creates
-                        #  3000 instantiations of the Water template
-                        #  named wat[1], wat[2], wat[3], ... wat[3000]).
-
-                        # Note: Here '[' and ']' have a special meaning.
-                        # So lex.get_token() should not treat them as 
-                        # ordinary word characters.  To prevent this:
-                        orig_wordterminators = lex.wordterminators
-                        lex.wordterminators += '[],'
-
-                        class_name_str = lex.get_token()
-                        if ((class_name_str == lex.eof) or
-                            (class_name_str == '}')):
-                                raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
-                                                 '       Error near '+lex.error_leader()+'\n'
-                                                 'Class ends prematurely. (Incomplete \"new\" statement.)')
-
-                        assert(len(class_name_str) > 0)
-
-                        if (class_name_str[0] == '['):
-                            raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
-                                             '      Error near '+lex.error_leader()+'\n'
-                                             '      new'+class_name_str+'\n'
-                                             'Bracketed number should be preceeded by a class name.')
-                        class_names = []
-                        weights = []
-                        if class_name_str == 'random':
-                            class_names, weights = self._ParseRandom(lex)
-                            tmp_token = lex.get_token()
-                            if len(tmp_token)>0:
-                                if tmp_token[0]=='.':
-                                    raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
-                                                     '      Error near '+lex.error_leader()+'\n'
-                                                     '      \"'+tmp_token+'\" should not follow random()\n'
-                                                     '\n'
-                                                     '      Coordinate transformations and other commands (such as \"'+tmp_token+'\")\n'
-                                                     '      should appear after each class name inside the random() statement,\n'
-                                                     '      not after it.  For example, do not use:\n'
-                                                     '      \"lipids=new random([DPPC,DLPC],[0.5,0.5]).move(0,0,23.6)\"\n'
-                                                     '         Use this instead:\n'
-                                                     '      \"lipids=new random([DPPC.move(0,0,23.6),DLPC.move(0,0,23.6)],[0.5,0.5])\"\n')
-                                lex.push_token(tmp_token)
-                        else:
-                            class_name, class_suffix, class_suffix_srcloc = \
-                                self._ProcessClassName(class_name_str, lex)
-
-                        array_size = []
-                        array_suffixes = []
-                        array_srclocs = []
-
-                        # A general "new" statement could look like this:
-                        # "m = new Mol.scale(3) [2].trans(0,4.5,0).rotate(30,0,0,1)
-                        #                       [3].trans(0,0,4.5)"
-                        # So far we have processed "m = new Mol.scale(3)".
-                        # Now, we need to deal with:
-                        #  "[2].trans(0,4.5,0).rotate(30,0,0,1) [3].trans(0,0,4.5)"
-                        while True:
-                            new_token = lex.get_token()
-                            #if ((new_token == '') or (new_token == lex.eof)):
-                            #    break
-                            if new_token == '[':
-                                number_str = lex.get_token()
-                                close_bracket = lex.get_token()
-                                if ((not str.isdigit(number_str)) or
-                                    (close_bracket != ']')):
-                                    raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
-                                                     '     Error in new statement near '+lex.error_leader()+'\n'
-                                                     '     A \'[\' character should be followed by a number and a \']\' character.')
-                                array_size.append(int(number_str))
-                                suffix = lex.get_token()
-
-                                if ((suffix == '') or (suffix == lex.eof)):
-                                    array_suffixes.append('')
-                                    array_srclocs.append(base_srcloc)
-                                    break
-                                if suffix[0] == '.':
-                                    lex.push_token(suffix[1:])
-                                    suffix_func = lex.GetParenExpr()
-                                    suffix = '.' + suffix_func
-                                    array_suffixes.append(suffix)
-                                    array_srclocs.append(lex.GetSrcLoc())
-                                else:
-                                    array_suffixes.append('')
-                                    array_srclocs.append(base_srcloc)
-                                    lex.push_token(suffix)
-                                    if suffix != '[':
-                                        break
-                            else:
-                                lex.push_token(new_token)
-                                break
-                        srcloc_final = lex.GetSrcLoc()
-
-                        lex.wordterminators = orig_wordterminators
-
-                        assert(len(array_size) == len(array_suffixes))
-
-                        # If the user wants us to instantiate a
-                        # multidimensional array of class instances
-                        # then we must loop through this multidimensional
-                        # array and create a new instance for each entry.
-                        # For example fill a 3 dimensional volume 
-                        # with 1000 water molecules
-                        # Example 1:
-                        #    solvent = new Water [10][10][10]
-                        #    (The coordinates must be read separately.)
-                        #    In this example array_size = [10,10,10]
-                        #                      array_suffixes = ['','','']
-                        # Example 2:
-                        #    solvent = new Water.transcm(0,0,0)
-                        #                        [10].trans(0,0,4)
-                        #                        [10].trans(0,4,0).rot(45,0,0,1)
-                        #                        [10].trans(4,0,0)
-                        #    (This command generates a 10x10x10 lattice
-                        #     simple cubic lattice of regularly spaced
-                        #     water molecules pointing the same direction.)
-                        #    In this example array_size = [10,10,10]
-                        #      and
-                        #    class_suffix = 'transcm(0,0,0)'
-                        #      and
-                        #    array_suffixes = ['trans(0,0,4)', 
-                        #                      'trans(0,4,0).rot(45,0,0,1)', 
-                        #                      'trans(4,0,0)']
-                        # Note that tree ignores the "trans()" 
-                        #     commands, it stores them so that inherited 
-                        #     classes can attempt to process them.
-
-
-                        D = len(array_size)
-                        if D > 0:
-                            digits = [0 for d in range(0, D)]
-                            table_filled = False
-                            pushed_commands = []
-                            while (not table_filled):
-                                instance_name = base_name
-                                for d in range(0, D):
-                                    i = digits[d]
-                                    instance_name += '['+str(i)+']'
-
-                                # Does the user want us to select 
-                                # a class at random? 
-                                if len(class_names) > 0:
-                                    class_name_str = RandomSelect(class_names,
-                                                                  weights)
-                                    class_name, class_suffix, class_suffix_srcloc= \
-                                        self._ProcessClassName(class_name_str, lex)
-
-                                if class_suffix != '':
-                                    class_suffix_command = \
-                                        PushRightCommand(class_suffix.lstrip('.'),
-                                                         class_suffix_srcloc)
-                                    self.instance_commands.append(class_suffix_command)
-                                command = \
-                                 InstantiateCommand(instance_name,
-                                                    ClassReference(class_name,
-                                                                   base_srcloc),
-                                                    base_srcloc)
-                                self.instance_commands.append(command)
-
-                                if class_suffix != '':
-                                    command = \
-                                        PopRightCommand(class_suffix_command, 
-                                                        srcloc_final)
-                                    self.instance_commands.append(command)
-
-
-                                # Now go to the next entry in the table.
-                                # The indices of this table are similar to
-                                # a D-digit integer.  We increment this d-digit number now.
-                                d_carry = D-1
-                                while True:
-                                    digits[d_carry] += 1
-                                    if digits[d_carry] >= array_size[d_carry]:
-                                        digits[d_carry] = 0
-                                        if array_suffixes[d_carry] != '':
-                                            for i in range(0, array_size[d_carry]-1):
-                                                partner = pushed_commands.pop()
-                                                command = PopRightCommand(partner,
-                                                                          srcloc_final)
-                                                self.instance_commands.append(command)
-                                        d_carry -= 1
-                                    else:
-                                        if array_suffixes[d_carry] != '':
-                                            command = PushRightCommand(array_suffixes[d_carry].lstrip('.'),
-                                                                       array_srclocs[d_carry])
-                                            pushed_commands.append(command)
-                                            self.instance_commands.append(command)
-                                        break
-                                    if d_carry < 0:
-                                        table_filled = True
-                                        break
-
-
-                            pass
-
-
-                        else:
-                            if len(class_names) > 0:
-                                class_name_str = RandomSelect(class_names,
-                                                              weights)
-                                class_name, class_suffix, class_suffix_srcloc= \
-                                    self._ProcessClassName(class_name_str, lex)
-                            if class_suffix != '':
-                                class_suffix_command = \
-                                    PushRightCommand(class_suffix.lstrip('.'),
-                                                     class_suffix_srcloc)
-                                self.instance_commands.append(class_suffix_command)
-                            command = \
-                              InstantiateCommand(base_name,
-                                                 ClassReference(class_name,
-                                                                base_srcloc),
-                                                 base_srcloc)
-                            self.instance_commands.append(command)
-
-                            if class_suffix != '':
-                                command = \
-                                    PopRightCommand(class_suffix_command, 
-                                                    srcloc_final)
-                                self.instance_commands.append(command)
-
-                    else:
-
-                        # Now check for commands using this syntax:
-                        #
-                        # "MolNew    =    MolOld.rot(45,1,0,0).scale(100.0)"
-                        #    /|\           /|\   `-----------.------------'
-                        #     |             |                |
-                        # child_name  parent_name    optional suffix
- 
-                        child_name = object_name
-                        parent_name_str = next_symbol
- 
-                        child = StaticObj(child_name, self)
- 
-                        parent_name, suffix, suffix_srcloc = \
-                            self._ProcessClassName(parent_name_str, lex)
-
-                        child.class_parents.append(StrToNode(parent_name,
-                                                             self,
-                                                             lex.GetSrcLoc()))
-
-                        if suffix != '':
-                            # Assume the command is a StackableCommand. (This
-                            # way it will enclose the commands of the parents.)
-                            # Stackable commands come in (Push...Pop) pairs.
-                            push_command = PushLeftCommand(suffix,
-                                                           suffix_srcloc)
-                            pop_command  = PopLeftCommand(push_command,
-                                                          suffix_srcloc)
-                            push_mod_command = ModCommand(push_command, './')
-                            pop_mod_command  = ModCommand(pop_command, './')
-                            child.instance_commands_push.append(push_mod_command)
-                            child.instance_commands_pop.insert(0,pop_mod_command)
-
-                            #sys.stderr.write('child.instance_commands_push = '+str(child.instance_commands_push)+'\n')
-
-                            #sys.stderr.write('child.instance_commands_pop = '+str(child.instance_commands_pop)+'\n')
-                         
-                        # Check to see if this class has already been defined. 
-                        # (IE. check if it present in the list of children.) 
-                        for i in range(0, len(self.children)):
-                            if self.children[i].name == child_name:
-                                if self.children[i].IsDeleted():
-                                    del self.children[i]
-                                else:
-                                    raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
-                                                     '      Error near '+lex.error_leader()+'\n'
-                                                     '      The name \"'+child_name+'\" is already in use.')
-
-                        self.children.append(child)
-
-
-
-                else:
-
-                    # Otherwise hopefully this is a post-instance command
-                    # (a command applied to a class which has been instantiated)
-                    #   In that case, the object_name would be followed by
-                    #   a dot and a function-call containing a '(' paren (which
-                    #   would have ended up stored in the next_symbol variable).
-
-                    open_paren_encountered = False
-                    if (next_symbol == '('):
-                        open_paren_encountered = True
-                        lex.push_token(next_symbol) #put '(' back in the stream
-
-                    i_dot   = object_name.rfind('.')
-                    i_slash = object_name.rfind('/')
-                    dot_encountered = ((i_dot != -1) and
-                                       ((i_slash == -1) or (i_slash < i_dot)))
-
-                    if (open_paren_encountered and dot_encountered and
-                        (object_name[:1] != '[')):
-
-                        obj_descr_str, suffix, suffix_srcloc = \
-                            self._ExtractSuffix(object_name, lex)
-
-                        path_tokens = obj_descr_str.split('/')
-                        i_last_ptkn, staticobj = FollowPath(path_tokens, 
-                                                            self, 
-                                                            lex.GetSrcLoc())
-                        instobj_descr_str = './'+'/'.join(path_tokens[i_last_ptkn:])
-
-                        # I still support the "object_name.delete()" syntax for
-                        # backwards compatibility.  (However newer input files
-                        # use this equivalent syntax: "delete object_name")
-                        if suffix == 'delete()':
-                            delete_command = DeleteCommand(suffix_srcloc)
-                            mod_command    = ModCommand(delete_command,
-                                                        instobj_descr_str)
-                            staticobj.instance_commands.append(mod_command)
-                        else:
-                            push_command = PushLeftCommand(suffix,
-                                                           suffix_srcloc,
-                                                           '.')
-                            pop_command  = PopLeftCommand(push_command,
-                                                          suffix_srcloc,
-                                                           '.')
-                            push_mod_command = ModCommand(push_command, 
-                                                          instobj_descr_str)
-                            pop_mod_command  = ModCommand(pop_command, 
-                                                          instobj_descr_str)
-                            if instobj_descr_str != './':
-                                #sys.stderr.write('DEBUG: Adding '+str(push_command)+' to '+
-                                #                 staticobj.name+'.instance_commands\n')
-                                staticobj.instance_commands.append(push_mod_command)
-                                staticobj.instance_commands.append(pop_mod_command)
-                            else:
-                                #sys.stderr.write('DEBUG: Adding '+str(push_command)+' to '+
-                                #                 staticobj.name+'.instance_commands_push\n')
-                                # CONTINUEHERE: should I make these PushRight commands and
-                                #               append them in the opposite order?
-                                #               If so I also have to worry about the case above.
-                                staticobj.instance_commands_push.append(push_mod_command)
-                                staticobj.instance_commands_pop.insert(0,pop_mod_command)
-
-                    else:
-                        # Otherwise, the cmd_token is not any of these:
-                        # "write", "write_once", "create_vars"
-                        # "delete", or "category".
-                        # ... and it is ALSO not any of these:
-                        # the name of a class (StaticObj), or
-                        # the name of an instance (InstanceObj) 
-                        #   followed by either a '.' or "= new"
-                        #
-                        # In that case, it is a syntax error:
-                        raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
-                                         '       Syntax error at or before '+lex.error_leader()+'\n'
-                                         '       \"'+object_name+' '+next_symbol+'\".')
-
-        # Keep track of the location in the user's input files 
-        # where the definition of this object ends.
-        self.srcloc_end = lex.GetSrcLoc()
-
-
-
-    @staticmethod
-    def CleanupReadTemplate(tmpl_contents, lex):
-        #1) Remove any newlines at the beginning of the first text block
-        # in tmpl_content.(Sometimes they cause ugly extra blank lines)
-        assert(len(tmpl_contents) > 0)
-        if isinstance(tmpl_contents[0], TextBlock):
-            first_token_strip = tmpl_contents[0].text.lstrip(' ')
-            if ((len(first_token_strip) > 0) and 
-                (first_token_strip[0] in lex.newline)):
-                tmpl_contents[0].text = first_token_strip[1:]
-                tmpl_contents[0].srcloc.lineno += 1
-
-        #2) Remove any trailing '}' characters, and complain if absent.
-        #   The last token
-        assert(isinstance(tmpl_contents[-1], TextBlock))
-        assert(tmpl_contents[-1].text in ['}',''])
-        if tmpl_contents[-1].text == '}':
-            del tmpl_contents[-1]
-        else:
-            tmpl_begin = None
-            if isinstance(tmpl_contents[0], TextBlock):
-                tmpl_begin = tmpl_contents[0].srcloc
-            elif isinstance(tmpl_contents[0], VarRef):
-                tmpl_begin = tmpl_contents[0].srcloc
-            else:
-                assert(False)
-            raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
-                             '      Error near '+lex.error_leader()+'\n\n'
-                             '      Premature end to template.\n'
-                             '(Missing terminator character, usually a \'}\'.) The\n'
-                             'incomplete template begins near '+ErrorLeader(tmpl_begin.infile, tmpl_begin.lineno)+'\n')
-        #3) Finally, if there is nothing but whitespace between the
-        #   last newline and the end, then strip that off too.
-        if isinstance(tmpl_contents[-1], TextBlock):
-            i = len(tmpl_contents[-1].text)-1
-            if i >= 0:
-                while ((i >= 0) and 
-                       (tmpl_contents[-1].text[i] in lex.whitespace) and
-                       (tmpl_contents[-1].text[i] not in lex.newline)):
-                    i -= 1
-                if (tmpl_contents[-1].text[i] in lex.newline):
-                    tmpl_contents[-1].text = tmpl_contents[-1].text[0:i+1]
-
-
-
-    def LookupStaticRefs(self):
-        """ Whenever the user requests to instantiate a new copy of a class,
-        the name of that class is stored in self.instance_commands.
-        This name is stored as a string.  After all of the classes have been
-        defined, then we go back through the tree and replace these names
-        with pointers to actual StaticObjs which correspond to those classes.
-        (This was deferred until all of the classes have been defined so 
-        that users can refer to classes that they will define later on.)
-
-        """
-
-        # Now do the same for any children which 
-        # are created during instantiation: 
-        for command in self.instance_commands:
-            # Does this command create/instantiate a new copy of a class?
-            if isinstance(command, InstantiateCommand):
-                # If so, figure out which statobj is referred to by statobj_str.
-                assert(isinstance(command.class_ref.statobj_str, basestring))
-                command.class_ref.statobj = StrToNode(command.class_ref.statobj_str,
-                                                      self,
-                                                      command.class_ref.srcloc)
-                
-        # Now recursively resolve StaticObj pointers for the "children"
-        # (in this case, "children" refers to classes whose definitions 
-        #  are nested within this one).
-        for child in self.children:
-            child.LookupStaticRefs()
-
-
-
-
-    def _ExtractSuffix(self, class_name_str, lex):
-        """ 
-
-        This ugly function helps process "new" commands such as:
-        mola = new ForceFieldA/../MoleculeA.move(30,0,0).rot(45,0,0,1)
-        This function expects a string,
-        (such as "ForceFieldA/../MoleculeA.move(30,0,0).rot(45,0,0,1)")
-        It extracts the class name "ForceFieldA/../MoleculeA"
-        and suffix "move(30,0,0).rot(45,0,0,1)"
-        """
-        # Dots in class names can appear for 2 reasons:
-        #   1) as part of a path like "../" describing the location 
-        #      where this class was defined relative to the caller.
-        #      In that case it will be preceeded or followed by
-        #      either another dot '.', or a slash '/'
-        #   2) as part of a "suffix" which appears after the name
-        #      containing instructions which modify how to
-        #      instantiate that class.
-        # Case 1 is handled elsewhere.  Case 2 is handled here.
-        i_dot = 0
-        while i_dot < len(class_name_str):
-
-            i_dot = class_name_str.find('.', i_dot)
-
-            if i_dot == -1:
-                break
-            # Is the '.' character followed by another '.', as in ".."?
-            # If so, it's part of a path such as "../Parent/Mol', (if 
-            # so, it's not what we're looking for, so keep searching)
-            if i_dot < len(class_name_str)-1:
-                if class_name_str[i_dot+1] == '.':
-                    i_dot += 1
-                    #otherwise, check to see if it is followed by a '/'?
-                elif class_name_str[i_dot+1] != '/':
-                    # if not, then it must be part of a function name
-                    break;
-
-        class_suffix = ''
-        class_name = class_name_str
-        class_suffix_srcloc = None
-
-        if ((i_dot != -1) and 
-            (i_dot < len(class_name_str))):
-            class_suffix = class_name_str[i_dot:]
-            class_name   = class_name_str[:i_dot]
-            if class_name_str[-1] != ')':
-                # If it does not already contains the parenthesis?
-                class_suffix += lex.GetParenExpr()
-                class_suffix_srcloc = lex.GetSrcLoc()
-            #sys.stderr.write('  splitting class name into class_name.suffix\n'
-            #                 '  class_name=\"'+class_name+'\"\n'
-            #                 '      suffix=\"'+class_suffix+'\"\n')
-
-        return class_name, class_suffix.lstrip('.'), class_suffix_srcloc
-
-
-
-
-    def _ProcessClassName(self, class_name_str, lex):
-        """
-
-        This function does some additional 
-        processing (occasionaly inserting "..." before class_name).
-        """
-
-        class_name, class_suffix, class_suffix_srcloc = \
-            self._ExtractSuffix(class_name_str, lex)
-
-        # ---- ellipsis hack ----
-        #   (Note-to-self 2012-4-15)
-        # Most users expect ttree.py to behave like a 
-        # standard programming language: If the class they are 
-        # instantiating was not defined in this specific 
-        # location, they expect ttree.py to search for
-        # it outwards, first in the parent's environment, 
-        # and then in the parent's parent's environment, 
-        # and so on, until the object is found.
-        # For example, most users expect this to work:
-        # class A{
-        #   <definition_of_a_goes_here...>
-        # }
-        # class B{
-        #   a = new A
-        # }
-        # Notice in the example above we did not have to specify where "A"
-        # was defined, because it is defined in the parent's
-        # environment (ie. immediately outside B's environment).
-        # 
-        #    One can obtain the equivalent behavior in ttree.py 
-        # using ellipsis syntax:     "a = new .../A" symbol. 
-        # The ellipsis ".../" tells ttree.py to search upwards
-        # for the object to the right of it ("A")
-        #    In order to make ttree.py behave the way 
-        # most users are expecting, we artificially insert a 
-        # ".../" before the class name here.  (Later on, the
-        # code that processes the ".../" symbol will take
-        # care of finding A.)
-
-        if (len(class_name)>0) and (class_name[0] not in ('.','/','*','?')):
-            class_name = '.../' + class_name
-
-        return class_name, class_suffix, class_suffix_srcloc
-
-
-
-
-
-    def _ParseRandom(self, lex):
-        bracket1 = lex.get_token()
-        bracket2 = lex.get_token()
-        if ((bracket1 != '(') and (bracket1 != '[')):
-            raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
-                             '       Error near '+lex.error_leader()+'\n'
-                             'Expected a \"([\" following '+class_name+'.')
-        class_names = []
-        token = ''
-        prev_token = '['
-        while True:
-            token = lex.get_token()
-            if (token == '('):
-                lex.push_token(token)
-                token = lex.GetParenExpr()
-                if (prev_token not in (',','[','(')):
-                    assert(len(class_names) > 0)
-                    class_names[-1] = prev_token + token
-                    prev_token = prev_token + token
-                else:
-                    class_names.append(token)
-                    prev_token = token
-            else:
-                if ((token == ']') or
-                    (token == lex.eof) or
-                    (token == '}') or
-                    ((token in lex.wordterminators) and 
-                     (token != ','))):
-                    if (prev_token in (',','[','(')):
-                        class_names.append('')
-                    break
-                if token != ',':
-                    class_names.append(token)
-                elif (prev_token in (',','[','(')):
-                    class_names.append('')
-                prev_token = token
-
-
-        token_comma = lex.get_token()
-        bracket1 = lex.get_token()
-        if ((token != ']') or 
-            (token_comma != ',') or
-            (bracket1 != '[')):
-            raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
-                             '       Error near '+lex.error_leader()+'\n'
-                             'Expected a list of class names enclosed in [] brackets, followed by\n'
-                             'a comma, and then a list of probabilities also enclosed in [] brackets.\n'
-                             '(A random-seed following another comma is optional.)')
-
-        weights = []
-        while True:
-            token = lex.get_token()
-            if ((token == ']') or
-                (token == lex.eof) or
-                (token == '}') or
-                ((token in lex.wordterminators) and
-                 (token != ','))):
-                break
-            if token != ',':
-                try:
-                    weight = float(token)
-                except ValueError:
-                    raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
-                                     '       Error near '+lex.error_leader()+'\n'
-                                     '       \"'+token+'\"\n'
-                                     'Expected a list of numbers enclosed in [] brackets.')
-                if (weight < 0.0):
-                    raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
-                                     '       Error near '+lex.error_leader()+'\n'
-                                     '       Negative numbers are not allowed in \"random(\" argument list.\n')
-                weights.append(weight)
-
-        bracket2 = lex.get_token()
-        if ((token != ']') or 
-            (bracket2 not in (')',','))):
-            raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
-                             '       Error near '+lex.error_leader()+'\n'
-                             'Expected a \")\" or a \",\" following the list of numeric weights.')
-
-        if len(class_names) != len(weights):
-            raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
-                             '       Error near '+lex.error_leader()+'\n'
-                             'Unequal number of entries in object list and probability list.\n')
-
-        tot_weight = sum(weights)
-        if (tot_weight <= 0.0):
-                if (weight < 0.0):
-                    raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
-                 '       Error near '+lex.error_leader()+'\n'
-                                     '       The numbers in the \"random(\" argument list can not all be zero.\n')
-        for i in range(0,len(weights)):
-            weights[i] /= tot_weight
-
-
-        if bracket2 == ',':
-            try:
-                token = lex.get_token()
-                seed = int(token)
-                random.seed(seed)
-            except ValueError:
-                raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
-                                 '       Error near '+lex.error_leader()+'\n'
-                                 '       \"'+token+'\"\n'
-                                 'Expected an integer (a seed) following the list of weights.')
-            bracket2 = lex.get_token()
-            if (bracket2 != ')'):
-                raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
-                                 '       Error near '+lex.error_leader()+'\n'
-                                 '       \"'+token+'\"\n'
-                                 'Expected a \")\".')
-        else:
-            random.seed()
-
-
-        return (class_names, weights)
-
-
-    def BuildCommandList(self, command_list):
-        """ 
-        Search the commands in the tree and make a linear list of commands
-        in the order they should be carried out.
-
-        """
-
-        if self.IsDeleted():
-            return
-
-        # Add a special note to the list of commands to indicate which object
-        # the commands refer to.  (This might be useful one day.)
-        # Later we can loop through this command list and still be able to tell 
-        # whether or not we are within the scope of a particular class or instance
-        # (by seeing if we are between a "ScopeBegin" and "ScopeEnd" pair).
-        command_list.append(ScopeBegin(self, self.srcloc_begin))
-
-        # We want to append commands to the command_list in the same order
-        # that these commands appear in the user's input files.
-
-        #    Unfortunately the commands may be interspersed with the creation of
-        # new StaticObjs which have their own commands which we have to explore
-        # recursively. 
-        # Fortunately each child (StaticObj) has a srcloc_begin member, so we
-        # can infer the correct order of all the commands belonging to the 
-        # children and correctly insert them into the correct place in between
-        # the commands of the parent.
-
-        srcloc2command_or_child = {}
-
-        for command in self.commands:
-            srcloc2command_or_child[command.srcloc] = command
-
-        for child in self.children:
-            srcloc = child.srcloc_begin
-            # special case: Some children do not have a srcloc because 
-            # they were generated automatically.  These children should 
-            # not have any commands either so we can ignore them.
-            if srcloc != None:
-                srcloc2command_or_child[srcloc] = child
-            else:
-                assert(len(child.commands) == 0)
-
-        for srcloc in sorted(srcloc2command_or_child.keys()):
-            entry = srcloc2command_or_child[srcloc]
-            if isinstance(entry, StaticObj):
-                child = entry
-                child_commands = []
-                child.BuildCommandList(child_commands)
-                command_list += child_commands
-            else:
-                command_list.append(entry)
-
-        command_list.append(ScopeEnd(self, self.srcloc_end))
-
-
-
-
-    def __str__(self):
-        out_str = self.name
-        if len(self.children) > 0:
-            out_str += '('
-            for i in range(0,len(self.children)):
-                if i+1 < len(self.children):
-                    out_str += str(self.children[i])+', '
-                else:
-                    out_str += str(self.children[i])+')'
-        return out_str
-
-
-
-
-
-
-def RandomSelect(entries, weights):
-    """ Return an entry from a list at random using
-        a (normalized) list of probabilities. """
-    assert(len(entries) == len(weights))
-    x = random.random()
-    i = 0
-    tot_probability = 0.0
-    while i < len(weights)-1:
-        tot_probability += weights[i]
-        if x <= tot_probability:
-            break
-        i += 1
-    return entries[i]
-
-
-
-
-class InstanceObjBasic(object):
-    """ A simplified version of InstanceObj.
-        See the documentation/comments for InstanceObj for more details.
-        (Leaf nodes (variables) are typically stored as InstanceObjBasic objects
-         More general, non-leaf nodes are stored using InstanceObj objects.)
-
-    """
-
-    __slots__=["name","parent"]
-
-    def __init__(self, 
-                 name = '', 
-                 parent = None):
-        self.parent = parent  # the environment/object which created this object
-                              # Example:
-                              # Suppose this "molecule" is an amino acid monomer
-                              # belonging to a protein.  The "parent" refers to
-                              # the InstanceObj for the protein.  ".parent" is
-                              # useful for traversing the global instance tree.
-                              #   (use InstanceObj.statobj.parent for 
-                              #   traversing the global static tree)
-
-        self.name   = name    # A string uniquely identifying this object in
-                              # in it's "parent" environment.
-                              # (It is always the same for every instance
-                              #  of the parent object.  It would save memory to
-                              #  get rid of this member.  Andrew 2012/9/13)
-
-        ##vb##self.var_bindings=None  # List of variables assigned to this object
-        ##vb##                        # or None (None takes up less space than an
-        ##vb##                        # empty list.)
-
-
-    ##vb##def AddVarBinding(self, var_binding):
-    ##vb##    if self.var_bindings is None:
-    ##vb##        self.var_bindings = [var_binding]
-    ##vb##    else:
-    ##vb##        self.var_bindings.append(var_binding)
-
-
-    def Dealloc(self):
-        pass
-        ##vb##if self.var_bindings is None:
-        ##vb##    return
-        ##vb##N = len(self.var_bindings)-1
-        ##vb##for i in range(0,len(self.var_bindings)):
-        ##vb##    vb = self.var_bindings[N-i]
-        ##vb##    cat = vb.category
-        ##vb##    assert(self in cat.bindings)
-        ##vb##    del cat.bindings[self]
-        ##vb##    del self.var_bindings[N-i]
-        ##vb##self.var_bindings = None
-
-
-    def DeleteSelf(self):
-        self.Dealloc()
-        self.parent = self  # This condition (normally never true)
-                            # flags the node as "deleted".  (Nodes are never
-                            # actually deleted, just flagged.)
-                            # I used to have a separate boolean member variable
-                            # which was set True when deleted, but I started 
-                            # eliminated unnecessary data members to save space.
-
-    def IsDeleted(self):
-        # Return true if self.parent == self
-        # for this node (or for any ancestor node).
-        node = self
-        while node.parent != None:
-            if node.parent == node:
-                return True
-            node = node.parent
-        return False
-
-
-
-class InstanceObj(InstanceObjBasic):
-    """  InstanceObjs are used to store nodes in the global
-    "instance tree", the tree of all classes (molecules) which have
-    been instantiated.  Recall that whenever a class is instantiated,
-    it's members will be instantiated as well.  Since these
-    members can also be classes, this relationship is hierarchical, 
-    and can be represented as a tree.
-    "InstanceObjs" are the data type used to store the nodes in that tree."""
-
-    __slots__=["statobj",
-               "children",
-               "categories",
-               "commands",
-               "commands_push",
-               "commands_pop",
-               "srcloc_begin",
-               "srcloc_end"]
-
-
-    def __init__(self, 
-                 name = '', 
-                 parent = None):
-        
-        InstanceObjBasic.__init__(self, name, parent)
-
-        self.statobj = None       # The statobj node refered to by this instance
-        self.children = []       # A list of statobjs corresponding to
-                                 # constituent parts (members) of the
-                                 # current class instance.
-                                 # The typical example is to consider the 
-                                 # multiple amino acids (child-molecules)
-                                 # which must be created in order to create a 
-                                 # new protein (instance) to which they belong 
-                                 # (which would be "self" in this example)
-        
-        self.categories = OrderedDict()         # This member stores the same data as the 
-                                     # Instance variables (ie. variables 
-                                     # with a '$' prefix) are stored in a
-                                     # category belonging to node.categories
-                                     # where "node" is of type InstanceObj.
-                                     # (There is a long explanation of 
-                                     # "categories" in the comments 
-                                     # of class StaticObj.)
-        
-                                     # always equal self.statobj.categories.
-                                     # It may seem redundant to make a 
-                                     # new member to store the same data, 
-                                     # but I do it because then the two 
-                                     # types of trees (StaticObjs, InstanceObjs) have
-                                     # the same member names (although different
-                                     # connectivity).  This way I can write
-                                     # simple functions (eg FindCatNode()) 
-                                     # which can traverse through either 
-                                     # type of tree.
-
-        self.commands = []           # An ordered list of commands to carry out
-                                     # during instantiation
-
-        self.commands_push = []      # Stackable commands to carry out (first, before children)
-        self.commands_pop = []       # Stackable commands to carry out (last, after children)
-
-
-        self.srcloc_begin = None     # Keep track of location in user files
-        self.srcloc_end   = None     # (useful for error message reporting)
-
-
-
-
-    def LookupMultiDescrStr(self, 
-                            multi_descr_str, 
-                            srcloc,
-                            null_list_warning=False,
-                            null_list_error=False):
-        """ 
-        Post-Instance (PI) modifiers/commands are commands which modify
-        an instance of a class after it has already been instantiated.
-
-        Simple Example:
-
-        class A {
-           ...
-        }
-        class B {
-           a = new A.command_1()
-           a.command_2()
-        }
-
-        In the example above "command_2()" is a ModCommand, and
-        "a" is the multi_descr_str (string describing the correspond InstanceObj).
-        The "command_2()" command will be retroactively pushed onto the
-        list of commands to execute once "a" is instantiated. 
-        (This is somewhat counter-intuitive.)
-
-        When array brackets [] and wildcards are used, a single ModCommand
-        can modify many different instances, for example suppose:
-
-        a = new A [2][5][3]
-
-           then "a[1][2][*].command_3()" is equivalent to
-
-        a[0][2][0].command_3()
-        a[0][2][1].command_3()
-        a[0][2][2].command_3()
-
-        In this example "a[1][2][*]" is the multi_descr_str
-
-           "a[*][3][*].command_4()" is equivalent to
-
-        a[0][3][0].command_4()
-        a[0][3][1].command_4()
-        a[1][3][0].command_4()
-        a[1][3][1].command_4()
-
-        In this function, we interpret strings like "a" and "a[*][3][*]"
-        in the examples above, and figure out which InstanceObjs they refer to,
-        and push the corresponding command into that InstanceObjs instance 
-        command stack retroactively.
-
-           In addition to [*], you can use [a-b] and [a:b] syntax. For example:
-           "a[0][1-2][0-1].command_3()" and
-           "a[0][1:3][0:2].command_3()" are both equivalent to:
-
-        a[0][1][0].command_3()
-        a[0][1][1].command_3()
-        a[0][2][0].command_3()
-        a[0][2][1].command_3()
-
-        """
-
-        pattern_str = multi_descr_str
-
-        # Suppose pattern_str = 'a[1][*][3]/b[**][2]'
-        # We want to split this string into a list of string fragments
-        # which omits the '*' characters:  [ 'a[',  '][3]/b',  '][2]' ]
-        # However, we only want to do this when * is enclosed in [].
-        pattern_fragments = []
-        ranges_ab         = []
-        i_close_prev = 0
-        i_close = 0
-        i_open = 0
-        while True:
-            i_open = pattern_str.find('[', i_open+1)
-            if i_open == -1:
-                pattern_fragments.append(pattern_str[i_close_prev:])
-                break
-            else:
-                i_close = pattern_str.find(']', i_open+1)
-                if i_close == -1:
-                    pattern_fragments.append(pattern_str[i_close_prev:])
-                    break
-
-                # If there is a '*' or a ':' character between
-                # the [] brackets, then split the string at '['
-                # (at i_open) and resume reading again at ']' 
-                # (at i_close) (and create a new entry in the
-                #  pattern_fragments[] and ranges_ab[] lists)
-                wildcard_here = True
-                range_ab = [0,-1]
-                for j in range(i_open+1, i_close):
-                    if ((pattern_str[j] == ':') or 
-                        ((pattern_str[j] == '-') and (j > i_open+1)) or
-                        (pattern_str[j] == '*')):
-                        i_wildcard = len(pattern_fragments)
-                        range_a_str = pattern_str[i_open+1 : j]
-                        range_b_str = pattern_str[j+1 : i_close]
-                        if (range_a_str != ''):
-                            if str.isdigit(range_a_str):
-                                range_ab[0] = int(range_a_str)
-                            else:
-                                raise InputError('Error near '+
-                                                 ErrorLeader(srcloc.infile,
-                                                             srcloc.lineno)+'\n'
-                                                 '   Expected colon-separated integers.\n')
-                        if (range_b_str != ''):
-                            if str.isdigit(range_b_str):
-                                range_ab[1] = int(range_b_str)
-                                # special case: When [a-b] type syntax is 
-                                #   used, it selects from a to b inclusive.
-                                #   (IE. b is not a strict upper bound.)
-                                if pattern_str[j] == '-':
-                                    range_ab[1] += 1
-                            else:
-                                raise InputError('Error near '+
-                                                 ErrorLeader(srcloc.infile,
-                                                             srcloc.lineno)+'\n'
-                                                 '   Expected colon-separated integers.\n')
-                        break
-                    elif j == i_close-1:
-                        wildcard_here = False
-
-                if wildcard_here:
-                    pattern_fragments.append(pattern_str[i_close_prev:i_open+1])
-                    ranges_ab.append(range_ab)
-                    i_close_prev = i_close
-
-        assert(len(pattern_fragments)-1==len(ranges_ab))
-        # Now figure out which InstanceObj or InstanceObjs correspond to 
-        # the name or set of names suggested by the multi_descr_str, 
-        # (after wildcard characters have been substituted with integers).
-
-        instobj_list = []
-        if len(pattern_fragments) == 1:
-            # commenting out:
-            # instobj_list.append(StrToNode(pattern_str, self, srcloc))
-            #
-            # Line above will print an error message if the node is not found.
-            # However sometimes we don't want this.  Use this code instead:
-            path_tokens = pattern_str.split('/')
-            i_last_ptkn, instobj = FollowPath(path_tokens, 
-                                              self, 
-                                              srcloc)
-            # If found add to instobj_list
-            if ((i_last_ptkn == len(path_tokens)) 
-                and (not instobj.IsDeleted())): # (make sure not "deleted")
-                instobj_list.append(instobj)
-        else:
-            # num_counters equals the number of bracket-enclosed wildcards
-            num_counters= len(pattern_fragments)-1 
-            multi_counters = [ranges_ab[i][0] for i in range(0, num_counters)]
-            all_matches_found = False
-            d_carry = 0            
-            while d_carry < num_counters:
-                    
-                # Find the next InstanceObj in the set of InstanceObjs which
-                # satisfy the wild-card pattern in pattern_fragments.
-
-                while d_carry < num_counters:
-
-                    candidate_descr_str = ''.join([pattern_fragments[i] +
-                                                   str(multi_counters[i])
-                                                   for i in range(0,num_counters)] \
-                                                      + \
-                                                      [pattern_fragments[num_counters]])
-
-                    #sys.stderr.write('DEBUG: /'+self.name+
-                    #                 '.LookupMultiDescrStr()\n'
-                    #                 '       looking up \"'+
-                    #                 candidate_descr_str+'\"\n')
-
-                    path_tokens = candidate_descr_str.split('/')
-                    i_last_ptkn, instobj = FollowPath(path_tokens, 
-                                                      self, 
-                                                      srcloc)
-
-                    # If there is an InstanceObj with that name,
-                    # then add it to the list of InstanceObjs to
-                    # which we will apply this modifier function,
-                    # and increment the counters
-
-                    # If found (and if the counter is within the range)...
-                    if ((i_last_ptkn == len(path_tokens)) and
-                        ((ranges_ab[d_carry][1] == -1) or
-                         (multi_counters[d_carry]<ranges_ab[d_carry][1]))):
-                        # (make sure it has not yet been "deleted")
-                        if (not instobj.IsDeleted()):
-                            instobj_list.append(instobj)
-                        d_carry = 0
-                        multi_counters[0] += 1
-                        #sys.stderr.write('DEBUG: InstanceObj found.\n')
-                        break
-
-
-                    # If there is no InstanceObj with that name,
-                    # then perhaps it is because we have incremented
-                    # the counter too high.  If there are multiple 
-                    # counters, increment the next most significant
-                    # counter, and reset this counter to 0.
-                    # Keep looking
-                    # (We only do this if the user neglected to explicitly
-                    #  specify an upper bound --> ranges_ab[d_carry[1]==-1)
-                    elif ((ranges_ab[d_carry][1] == -1) or
-                          (multi_counters[d_carry]>=ranges_ab[d_carry][1])):
-                        #sys.stderr.write('DEBUG: InstanceObj not found.\n')
-                        multi_counters[d_carry] = ranges_ab[d_carry][0]
-                        d_carry += 1
-                        if d_carry >= num_counters:
-                            break
-                        multi_counters[d_carry] += 1
-                    else:
-                        # Object was not found but we keep going.  Skip 
-                        # to the next entry in the multi-dimensional list.
-                        d_carry = 0
-                        multi_counters[0] += 1
-                        break
-
-        if (null_list_warning and (len(instobj_list) == 0)):
-            sys.stderr.write('WARNING('+g_module_name+'.LookupMultiDescrStr()):\n'
-                             '       Potential problem near '+
-                             ErrorLeader(srcloc.infile,
-                                         srcloc.lineno)+'\n'
-                             '       No objects (yet) matching name \"'+pattern_str+'\".\n')
-        if (null_list_error and 
-            (len(instobj_list) == 0)):
-            if len(pattern_fragments) == 1:
-                raise InputError('Error('+g_module_name+'.LookupMultiDescrStr()):\n'
-                                 '       Syntax error near '+
-                                 ErrorLeader(srcloc.infile,
-                                             srcloc.lineno)+'\n'
-                                 '       No objects matching name \"'+pattern_str+'\".')
-            else:
-                sys.stderr.write('WARNING('+g_module_name+'.LookupMultiDescrStr()):\n'
-                                 '       Potential problem near '+
-                                 ErrorLeader(srcloc.infile,
-                                             srcloc.lineno)+'\n'
-                                 '       No objects (yet) matching name \"'+pattern_str+'\".\n')
-                
-
-        return instobj_list
-
-
-
-
-
-    def __str__(self):
-        if len(self.children) > 0:
-            out_str = self.name + '('
-            for i in range(0,len(self.children)):
-                if i+1 < len(self.children):
-                    out_str += str(self.children[i])+', '
-                else:
-                    out_str += str(self.children[i])+')'
-        else:
-            out_str = self.name
-
-        return out_str
-
-
-
-    def Dealloc(self):
-        InstanceObjBasic.Dealloc(self)
-        # Trying to remove pointers and variables.
-        # Hope I'm doing it correctly
-        #sys.stderr.write(self.name+'.Dealloc() invoked.\n')
-        N = len(self.commands)-1
-        for i in range(0, len(self.commands)):
-            del self.commands[N-i]
-        N = len(self.children)-1
-        for i in range(0, len(self.children)):
-            child = self.children[N-i]
-            child.Dealloc()
-            del self.children[N-i]
-
-
-
-    #def __del__(self):
-    #    sys.stderr.write(self.name+'.__del__() invoked.\n')
-
-
-    def DeleteSelf(self):
-        #  Modification:  Don't get rid of pointers to yourself.  Knowing which
-        #                 objects you instantiated and destroyed might be useful
-        #                 in case you want to apply multiple delete [*] commands
-        #  Commenting out:
-        #assert(parent != None)
-        #i = 0
-        #while i < len(parent.children):
-        #    if command.instobj == parent.children[i]:
-        #        del parent.children[i]
-        #    else:
-        #        i += 1
-
-        self.Dealloc()
-        InstanceObjBasic.DeleteSelf(self)
-
-
-
-
-    def BuildInstanceTree(self,
-                          statobj,
-                          class_parents_in_use):
-        """
-        This takes care of the details of copying relevant data from an StaticObj
-        into a newly-created InstanceObj.  It allocates space for and performs 
-        a deep-copy of any instance variables (and new instance categories), but
-        it performs a shallow copy of everything else (template text, etc..).
-        This is done recursively for every child that this class instantiates.
-
-        """
-
-        if self.IsDeleted():
-            return
-
-        #sys.stderr.write('  DEBUG: '+self.name+
-        #                 '.BuildInstanceTree('+statobj.name+')\n')
-
-        #instance_refs = {}
-        # Keep track of which line in the file (and which file) we were 
-        # in when we began parsing the class which defines this instance, 
-        # as well as when we stopped parsing.
-        # (Don't do this if you are recusively searching class_parents because
-        #  in that case you would be overwritting .statobj with with the parent.)
-        if len(class_parents_in_use) == 0:
-            self.statobj      = statobj
-            self.srcloc_begin = statobj.srcloc_begin
-            self.srcloc_end   = statobj.srcloc_end
-
-        # Make copies of the class_parents' StaticObj data.
-
-        # First deal with the "self.instance_commands_push"
-        # These commands should be carried out before any of the commands 
-        # in "self.instance_commands".
-        for command in statobj.instance_commands_push:
-            self.ProcessCommand(command)
-
-        # Then deal with class parents
-        for class_parent in statobj.class_parents:
-            # Avoid the "Diamond of Death" multiple inheritance problem
-            if class_parent not in class_parents_in_use:
-                #sys.stderr.write('  DEBUG: '+self.name+'.class_parent = '+
-                #                 class_parent.name+'\n')
-                self.BuildInstanceTree(class_parent,
-                                       class_parents_in_use)
-            class_parents_in_use.add(class_parent)
-
-        # Now, deal with the data in THIS object and its children
-        assert((self.commands != None) and (self.categories != None))
-
-        # "instance_categories" contains a list of new "categories" (ie new 
-        # types of variables) to create whenever this class is instantiated.
-        # (This is used whenever we create a local counter variable: Suppose we
-        #  want to count the residues within a particular protein, when there
-        #  are multiple copies of the same protein in the simulation.)
-        for cat_name, cat in statobj.instance_categories.items():
-            assert(len(cat.bindings) == 0)
-            self.categories[cat_name] = Category(cat_name)
-            self.categories[cat_name].counter = cat.counter.__copy__()
-            # Note: Later on we will generate leaf nodes corresponding to
-            #       variables, and put references to them in this category.
-
-        # Deal with the "instance_commands",
-        for command in statobj.instance_commands:
-            self.ProcessCommand(command)
-
-
-        # Finally deal with the "self.instance_commands_pop"
-        # These commands should be carried out after all of the commands 
-        # in "self.instance_commands".
-        for command in statobj.instance_commands_pop:
-            self.ProcessCommand(command)
-
-
-
-
-    def ProcessCommand(self, command):
-
-        if isinstance(command, ModCommand):
-            sys.stderr.write('  processing command \"'+str(command)+'\"\n')
-            mod_command = command
-            instobj_list = self.LookupMultiDescrStr(mod_command.multi_descr_str,
-                                                    mod_command.command.srcloc)
-            if len(instobj_list) == 0:
-                if isinstance(mod_command.command, DeleteCommand):
-                    # It's possible that some nodes we want to delete have 
-                    # not yet been created yet.  Deal with these later.
-                    # (See InvokeAllDeletes().)
-                    self.commands.append(mod_command.__copy__())
-                else:
-                    raise InputError('Error('+g_module_name+'.ProcessCommand()):\n'
-                                     '       Syntax error at or before '+
-                                     ErrorLeader(mod_command.command.srcloc.infile,
-                                                 mod_command.command.srcloc.lineno)+'\n'
-                                     '       No objects matching name \"'+
-                                     mod_command.multi_descr_str+'\"\n'
-                                     '          (If the object is an array, include brackets. Eg. \"molecules[*][*][*]\")')
-            else:
-                for instobj in instobj_list:
-                    if isinstance(mod_command.command, DeleteCommand):
-                        # We need the instance tree to be fully defined after
-                        # this function is called, so carry out the deletion now
-                        instobj.DeleteSelf()
-                    else:
-                        command = mod_command.command.__copy__()
-                        self.ProcessContextNodes(command)
-                        if isinstance(command, PushCommand):
-                            instobj.commands_push.append(command)
-                        elif isinstance(mod_command.command, PopCommand):
-                            instobj.commands_pop.insert(0, command)
-                        else:
-                            # I don't know if any other types commands will ever
-                            # occur but I handle them below, just in case...
-                            assert(not isinstance(command, InstantiateCommand))
-                            instobj.commands.append(command.__copy__())
-
-            return
-
-        # Not needed:
-        #if isinstance(command, DeleteCommand):
-        #    self.DeleteSelf()
-        #    return  # (Note: we do not append this command to self.commands)
-
-        # Otherwise:
-        command = command.__copy__()
-        self.ProcessContextNodes(command)
-        if isinstance(command, InstantiateCommand):
-            sys.stderr.write('  processing command \"'+str(command)+'\"\n')
-            self.commands.append(command) # <- useful later to keep track of the
-                                          #    order that children were created
-
-            child = InstanceObj(command.name, self)
-            if command.class_ref.statobj_str == '':
-                child.DeleteSelf()
-                # Why?  This if-then check handles the case when the user
-                # wants to create an array of molecules with random vacancies.
-                # When this happens, some of the instance commands will
-                # contain instructions to create a copy of a molecule with
-                # an empty molecule-type-string (class_ref.statobj_str).
-                # Counter-intuitively, ...
-                #  ...we DO want to create something here so that the user can
-                # safely loop over the array without generating an error.
-                # (Such as to delete elements, or move the remaining
-                #  members in the array.)  We just want to mark it as
-                # 'deleted'.  (That's what "DeleteSelf()" does.)
-            else:
-                # This is the heart of "BuildInstanceTree()"
-                # (which implements object composition)
-                new_class_parents_in_use = set([])
-                child.BuildInstanceTree(command.class_ref.statobj,
-                                        new_class_parents_in_use)
-            self.children.append(child)
-        else:
-            # Otherwise, we don't know what this command is yet.
-            # Append it to the list of commands and process it/ignore it later.
-            self.commands.append(command)
-
-
-    def ProcessContextNodes(self, command):
-        if hasattr(command, 'context_node'):
-            # Lookup any nodes pointers to instobjs
-            if command.context_node != None:
-                if type(command.context_node) is str:
-                    command.context_node = StrToNode(command.context_node,
-                                                     self,
-                                                     command.srcloc)
-            # (Otherwise, just leave it as None)
-
-
-
-    def BuildCommandList(self, command_list):
-        """ 
-        Search the commands in the tree and make a linear list of commands
-        in the order they should be carried out.
-
-        """
-
-        if self.IsDeleted():
-            return
-
-        if (len(self.commands) == 0):
-            # To save memory don't generate any commands
-            # for trivial (leaf) nodes
-            assert(len(self.children) == 0)
-            return
-
-        # Add a special note to the list of commands to indicate which object
-        # the commands refer to.  (This might be useful one day.)
-        # Later we can loop through this command list and still be able to tell 
-        # whether or not we are within the scope of a particular class or instance
-        # (by seeing if we are between a "ScopeBegin" and "ScopeEnd" pair).
-
-        command_list.append(ScopeBegin(self, self.srcloc_begin))
-        # Note:
-        # The previous version looped over all commands in this node, and then
-        # recursively invoke BuildCommandList() on all the children of this node
-        # We don't do that anymore because it does not take into account the
-        # order that various child objects were created/instantiated
-        # which potentially could occur in-between other commands.  Instead,
-        # now we loop through the command_list and recursively visit child
-        # nodes only when we encounter them in the command list.
-
-        for command in self.commands_push:
-            assert(isinstance(command, InstantiateCommand) == False)
-            command_list.append(command)
-
-        i_child = 0
-        for command in self.commands:
-            if isinstance(command, InstantiateCommand):
-                child = self.children[i_child]
-                child.BuildCommandList(command_list)
-                i_child += 1
-            else:
-                command_list.append(command)
-
-        for command in self.commands_pop:
-            assert(isinstance(command, InstantiateCommand) == False)
-            command_list.append(command)
-
-        command_list.append(ScopeEnd(self, self.srcloc_begin))
-
-
-
-def AssignVarPtrs(context_node, search_instance_commands = False):
-    """ 
-       Now scan through all the variables within the templates defined 
-    for this context_node (either static or dynamic depending on var_filter). 
-    Each reference to a variable in the template has a descriptor which 
-    indicates the variable's type, and in which molecule it is defined (ie 
-    where it is located in the molecule instance tree or type definition tree).
-    (See comments for "class VarNPtr(object):" above for details.)
-       Also check to see the nodes in the tree that are refered to by the 
-    descriptor exist, and, if so, assign pointers to these nodes. 
-    If not, then (in some cases), create new node whose names match the 
-    variable descriptor names (and assign pointers to them). 
-    Also figure out the category node and name which specify the type of 
-    variable.  These three pieces of information 
-    This node (it's name and location in the tree) essentially identifies the 
-    variable, (like a variable name) but it does not store anything.
-         Also: Eventually we want to assign a value to each variable. 
-    This same variable (node) may appear multiple times in diffent templates. 
-    So we also create a place to store this variable's value, and also assign 
-    (two-way) pointers from the VarRef in the template, to this storage area
-    so that later on when we write out the contents of the template to a file,
-    we can substitute this variable with it's value.
-    """
-
-    #sys.stdout.write('AssignVarPtrs() invoked on node: \"'+NodeToStr(context_node)+'\"\n')
-
-    if search_instance_commands:
-        assert(isinstance(context_node, StaticObj))
-        commands = context_node.instance_commands
-    else:
-        # Note: Leaf nodes contain no commands, so skip them
-        if (not hasattr(context_node, 'commands')):
-            return
-        # Otherwise process their commands
-        commands = context_node.commands
-
-    for command in commands:
-        if isinstance(command, WriteFileCommand):
-
-            for var_ref in command.tmpl_list:
-                # Process the VarRef entries in the tmpl_list, 
-                #   (and check they have the correct prefix: either '$' or '@')
-                # Ignore other entries (for example, ignore TextBlocks).
-
-                if (isinstance(var_ref, VarRef) and
-                    ((isinstance(context_node, StaticObj) and (var_ref.prefix[0] == '@')) or
-                     (isinstance(context_node, InstanceObjBasic) and (var_ref.prefix[0] == '$')))):
-
-                    var_ref.nptr.cat_name, var_ref.nptr.cat_node, var_ref.nptr.leaf_node = \
-                        DescrToCatLeafNodes(var_ref.descr_str,
-                                            context_node,
-                                            var_ref.srcloc,
-                                            True)
-
-                    categories = var_ref.nptr.cat_node.categories
-
-                    # "categories" is a dictionary storing "Category" objects
-                    # indexed by category names.
-
-                    # Note to self:  Always use the ".categories" member, 
-                    #  (never the ".instance_categories" member.
-                    #  ".instance_categories" are only used temporarilly before 
-                    #  we instantiate, ie. before we build the tree of InstanceObjs.)
-
-
-                    category = categories[var_ref.nptr.cat_name]
-                    # "category" is a Category object containing a
-                    # dictionary of VarBinding objects, and an internal counter.
-                    
-                    var_bindings = category.bindings
-                    # "var_bindings" is a dictionary storing "VarBinding" 
-                    # objects, indexed by leaf nodes.  Each leaf node 
-                    # corresponds to a unique variable in this category.
-
-                    # --- Now update "var_bindings" ---
-
-                    # Search for the "VarBinding" object that
-                    # corresponds to this leaf node.
-                    # If not found, then create one.
-
-                    if var_ref.nptr.leaf_node in var_bindings:
-                        var_binding = var_bindings[var_ref.nptr.leaf_node]
-                        # "var_binding" stores the information for a variable,
-                        # including pointers to all of the places the variable 
-                        # is rerefenced, the variable's (full) name, and value.
-                        #
-                        # Keep track of all the places that varible is
-                        # referenced by updating the ".refs" member
-                        var_binding.refs.append(var_ref)
-                    else:
-                        # Not found, so we create a new binding.
-                        var_binding       = VarBinding()
-
-                        # var_binding.refs contains a list of all the places
-                        # this variable is referenced. Start with this var_ref:
-                        var_binding.refs  = [var_ref]
-
-                        # keep track of the cat_node, cat_name, leaf_node:
-                        var_binding.nptr = var_ref.nptr
-
-                        # "var_binding.full_name" stores a unique string like 
-                        #   '@/atom:Water/H' or '$/atom:water[1423]/H2', 
-                        # which contains the full path for the category and leaf
-                        # nodes, and uniquely identifies this variable globally.
-                        # Thus these strings correspond uniquely (ie. in a 
-                        # one-to-one fashion) with the nodes they represent.
-
-
-                        var_binding.full_name = var_ref.prefix[0] + \
-                            CanonicalDescrStr(var_ref.nptr.cat_name,
-                                              var_ref.nptr.cat_node,
-                                              var_ref.nptr.leaf_node,
-                                              var_ref.srcloc)
-                        # (These names can always be generated later when needed
-                        #  but it doesn't hurt to keep track of it here too.)
-
-
-                        # Now add this binding to the other
-                        # bindings in this category:
-                        var_bindings[var_ref.nptr.leaf_node] = var_binding
-
-                        ##vb## var_ref.nptr.leaf_node.AddVarBinding(var_binding)
-
-                        var_binding.category = category
-
-                    # It's convenient to add a pointer in the opposite direction
-                    # so that later if we find the var_ref, we can find its
-                    # binding and visa-versa. (Ie. two-way pointers)
-                    var_ref.binding = var_binding
-
-                    assert(var_ref.nptr.leaf_node in var_bindings)
-
-
-
-    # Recursively invoke AssignVarPtrs() on all (non-leaf) child nodes:
-    for child in context_node.children:
-        AssignVarPtrs(child, search_instance_commands)
-
-
-
-
-
-def AssignVarOrderByFile(context_node, search_instance_commands=False):
-    """
-    For each category in context_node, and each variable in that category,
-    set the order of each variable equal to the position of that variable 
-    in the user's input file.
-
-    """
-
-    if search_instance_commands:
-        assert(isinstance(context_node, StaticObj))
-        commands = context_node.instance_commands_push + \
-                   context_node.instance_commands + \
-                   context_node.instance_commands_pop
-    else:
-        commands = context_node.commands
-    for command in commands:
-        if isinstance(command, WriteFileCommand):
-            tmpl_list = command.tmpl_list
-            for var_ref in tmpl_list:
-                if isinstance(var_ref, VarRef):
-                    if (((var_ref.prefix == '@') and
-                         isinstance(context_node, StaticObj)) or
-                        ((var_ref.prefix == '$') and
-                         isinstance(context_node, InstanceObjBasic))):
-                    #if ((var_ref.prefix == '@') or
-                    #    (not search_instance_commands)):
-                        if ((var_ref.binding.order is None) or 
-                            (var_ref.binding.order > var_ref.srcloc.order)):
-                            var_ref.binding.order = var_ref.srcloc.order
-
-    for child in context_node.children:
-        AssignVarOrderByFile(child, search_instance_commands)
-
-
-
-
-def AssignVarOrderByCommand(command_list, prefix_filter):
-    """
-    For each category in context_node, and each variable in that category,
-    set the order of each variable according to the position of the
-    write(), write_once(), or other command that created it.
-    Only variables with the correct prefix ('$' or '@') are affected.
-
-    """
-    count = 0
-    for command in command_list:
-        if isinstance(command, WriteFileCommand):
-            tmpl_list = command.tmpl_list
-            for var_ref in tmpl_list:
-                if isinstance(var_ref, VarRef):
-                    if var_ref.prefix in prefix_filter:
-                        count += 1
-                        if ((var_ref.binding.order is None) or 
-                            (var_ref.binding.order > count)):
-                            var_ref.binding.order = count
-
-
-
-
-
-
-def AutoAssignVals(cat_node, 
-                   sort_variables,
-                   reserved_values = None,
-                   ignore_prior_values = False):
-    """
-    This function automatically assigns all the variables 
-    belonging to all the categories in cat_node.categories.
-    Each category has its own internal counter.  For every variable in that
-    category, query the counter (which usually returns an integer), 
-    and assign the variable to it.  Exceptions can be made if the integer 
-    is reserved by some other variable, or if it has been already assigned.
-    Afterwards, we recursively search the child nodes recursively 
-    (in a depth-first-search order).
-
-    sort_variables: Sorting the variables according to their "binding.order" 
-                    counters is optional.
-
-    """    
-
-    if (not hasattr(cat_node, 'categories')):
-        # (sometimes leaf nodes lack a 'categories' member, to save memory)
-        return
-
-    # Search the tree in a depth-first-search manner.
-    # For each node, examine the "categories" associated with that node
-    # (ie the list of variables whose counters lie within that node's scope).
-    for cat_name, cat in cat_node.categories.items():
-
-        # Loop through all the variables in this category.
-
-        if sort_variables:
-
-            # Sort the list of variables according to var_binding.order
-
-            # First, print a progress indicator (this could be slow)
-            prefix = '$'
-            # Is this parent_node an StaticObj? (..or inherit from StaticObj?)
-            if isinstance(cat_node, StaticObj):
-                prefix = '@'
-            sys.stderr.write('  sorting variables in category: '+prefix+
-                             CanonicalCatName(cat_name, cat_node)+':\n')
-            
-            var_bind_iter = iter(sorted(cat.bindings.items(), 
-                                        key=operator.itemgetter(1)))
-        else:
-            # Just iterate through them in the order that they were added
-            # to the category list.  (This happens to be the same order as 
-            # we found it earlier when searching the tree.)
-            var_bind_iter = iter(cat.bindings.items())
-
-
-        for leaf_node,var_binding in var_bind_iter:
-
-            if ((var_binding.value is None) or ignore_prior_values):
-
-                if var_binding.nptr.leaf_node.name[:9] == '__query__':
-                    #   -- THE "COUNT" HACK --
-                    # '__query__...' variables are not really variables.
-                    # They are a mechanism to allow the user to query the
-                    # category counter without incrementing it.
-                    var_binding.value = str(cat.counter.query())
-
-                elif HasWildCard(var_binding.full_name):
-                    #   -- The wildcard hack ---
-                    # Variables containing * or ? characters in their names
-                    # are not allowed.  These are not variables, but patterns
-                    # to match with other variables.  Represent them by the
-                    # (full-path-expanded) string containing the * or ?.
-                    var_binding.value = var_binding.full_name
-
-                else:
-
-                    if (not var_binding.nptr.leaf_node.IsDeleted()):
-
-                        # For each (regular) variable, query this category's counter
-                        # (convert it to a string), and see if it is already in use
-                        # (in this category). If not, then set this variable's value
-                        # to the counter's value. Either way, increment the counter.
-                        while True:
-                            cat.counter.incr()
-                            value = str(cat.counter.query())
-                            if ((reserved_values is None) or 
-                                ((cat, value) not in reserved_values)):
-                                break
-
-                        var_binding.value = value
-
-    # Recursively invoke AssignVarValues() on all child nodes
-    for child in cat_node.children:
-        AutoAssignVals(child,
-                       sort_variables,
-                       reserved_values,
-                       ignore_prior_values)
-
-
-
-
-
-
-
-
-def InvokeAllDeletes(node, 
-                     null_list_warning=False,
-                     null_list_error=True):
-    """ This is a short simple function to carry out any remaining delete
-    statements which have not yet been processed. """
-
-    i_child = 0
-    i = 0
-    while i < len(node.commands):
-        command = node.commands[i]
-        if isinstance(command, ModCommand):
-            mod_command = command
-            if isinstance(mod_command.command, DeleteCommand):
-                instobj_list = node.LookupMultiDescrStr(mod_command.multi_descr_str,
-                                                        mod_command.command.srcloc,
-                                                        null_list_warning,
-                                                        null_list_error)
-                for instobj in instobj_list:
-                    instobj.DeleteSelf()
-                del node.commands[i]
-            else:
-                assert(False)
-        elif isinstance(command, DeleteCommand):
-            node.DeleteSelf()
-            del node.commands[i]
-        elif isinstance(command, InstantiateCommand):
-            child = node.children[i_child]
-            InvokeAllDeletes(child, 
-                             null_list_warning,
-                             null_list_error)
-            i_child += 1
-            i += 1
-        else:
-            i += 1
-
-
-
-# Did the user ask us to reformat the output string?
-# This information is encoded in the variable's suffix.
-def ExtractFormattingCommands(suffix):
-    if (len(suffix) <= 1):
-        return None, None
-    if suffix[-1] == '}': # Get rid of any trailing '}' characters
-        suffix = suffix[:-1]
-    if suffix[-1] != ')': # Format functions are always followed by parens
-        return None, None
-    else:
-        idot = suffix.find('.') # Format functions usually preceeded by '.'
-        ioparen = suffix.find('(')
-        icparen = suffix.find(')')
-        format_fname = suffix[idot+1:ioparen]
-        args = suffix[ioparen+1:icparen]
-        args = args.split(',')
-        for i in range(0, len(args)):
-            args[i] = RemoveOuterQuotes(args[i].strip(), '\"\'')
-        return format_fname, args
-
-
-
-
-def Render(tmpl_list, substitute_vars=True):
-    """ 
-    This function converts a TextBlock,VarRef list into a string.
-    It is invoked by WriteTemplatesValue() in order to print
-    out the templates stored at each node of the tree.
-
-    """
-
-    out_str_list = []
-    i = 0
-    while i < len(tmpl_list):
-        entry = tmpl_list[i]
-        if isinstance(entry, VarRef):
-            var_ref = entry
-            var_bindings = var_ref.nptr.cat_node.categories[var_ref.nptr.cat_name].bindings
-            #if var_ref.nptr.leaf_node not in var_bindings:
-            #assert(var_ref.nptr.leaf_node in var_bindings)
-            if var_ref.nptr.leaf_node.IsDeleted():
-                raise InputError('Error near '+
-                                 ErrorLeader(var_ref.srcloc.infile,
-                                             var_ref.srcloc.lineno)+'\n'
-                                 '   The variable you referred to does not exist:\n'
-                                 '     '+var_ref.prefix+var_ref.descr_str+var_ref.suffix+'\n'
-                                 '   (You probably deleted it or something it belonged to earlier.)\n')
-            else:
-                if substitute_vars:
-                    value = var_bindings[var_ref.nptr.leaf_node].value
-                    format_fname, args = ExtractFormattingCommands(var_ref.suffix)
-                    if format_fname == 'ljust':
-                        if len(args) == 1:
-                            value = value.ljust(int(args[0]))
-                        else:
-                            value = value.ljust(int(args[0]), args[1])
-                    elif format_fname == 'rjust':
-                        if len(args) == 1:
-                            value = value.rjust(int(args[0]))
-                        else:
-                            value = value.rjust(int(args[0]), args[1])
-                    out_str_list.append(value)
-
-                else:
-                    out_str_list.append(var_ref.prefix +
-                        SafelyEncodeString(var_bindings[var_ref.nptr.leaf_node].full_name[1:]) +
-                        var_ref.suffix)
-
-        else:
-            assert(isinstance(entry, TextBlock))
-            out_str_list.append(entry.text)
-        i += 1
-
-    return ''.join(out_str_list)
-
-
-
-
-
-
-def MergeWriteCommands(command_list):
-    """ Write commands are typically to the same file.
-    We can improve performance by appending all of
-    commands that write to the same file together before
-    carrying out the write commands.
-
-    """
-    file_templates = defaultdict(list)
-    for command in command_list:
-        if isinstance(command, WriteFileCommand):
-            if command.filename != None:
-                file_templates[command.filename] += \
-                    command.tmpl_list
-
-    return file_templates
-
-
-
-def WriteTemplatesValue(file_templates):
-    """ Carry out the write() and write_once() commands (which 
-    write out the contents of the templates contain inside them).
-
-    """
-    for filename, tmpl_list in file_templates.items():
-        if filename == '':
-            out_file = sys.stdout
-        else:
-            out_file = open(filename, 'a')
-
-        out_file.write(Render(tmpl_list, substitute_vars=True))
-        if filename != '':
-            out_file.close()
-
-    # Alternate (old method):
-    #for command in command_list:
-    #    if isinstance(command, WriteFileCommand):
-    #        if command.filename != None:
-    #            if command.filename == '':
-    #                out_file = sys.stdout
-    #            else:
-    #                out_file = open(command.filename, 'a')
-    #
-    #            out_file.write(Render(command.tmpl_list))
-    #
-    #           if command.filename != '':
-    #               out_file.close()
-
-
-
-def WriteTemplatesVarName(file_templates):
-    """ Carry out the write() and write_once() commands (which 
-    write out the contents of the templates contain inside them).
-    However variables within the templates are represented by their 
-    full name instead of their assigned value.
-
-    """
-
-    for filename, tmpl_list in file_templates.items():
-        if filename != '':
-            out_file = open(filename + '.template', 'a')
-            out_file.write(Render(tmpl_list, substitute_vars=False))
-            out_file.close()
-
-
-
-def EraseTemplateFiles(command_list):
-    filenames = set([])
-    for command in command_list:
-        if isinstance(command, WriteFileCommand):
-            if (command.filename != None) and (command.filename != ''):
-                if command.filename not in filenames:
-                    filenames.add(command.filename)
-                    # Openning the files (in mode 'w') and closing them again
-                    # erases their contents.
-                    out_file = open(command.filename, 'w')
-                    out_file.close()
-                    out_file = open(command.filename + '.template', 'w')
-                    out_file.close()
-
-#def ClearTemplates(file_templates):
-#    for filename in file_templates:
-#        if filename != '':
-#            out_file = open(filename, 'w')
-#            out_file.close()
-#            out_file = open(filename + '.template', 'w')
-#            out_file.close()
-
-
-
-def WriteVarBindingsFile(node):
-    """ Write out a single file which contains a list of all 
-    of the variables defined (regardless of which class they 
-    were defined in).  Next to each variable name is the corresponding
-    information stored in that variable (a number) that variable. 
-
-    """
-    if (not hasattr(node, 'categories')):
-        # (sometimes leaf nodes lack a 'categories' member, to save memory)
-        return
-
-    out = open('ttree_assignments.txt', 'a')
-    for cat_name in node.categories:
-        var_bindings = node.categories[cat_name].bindings
-        for nd, var_binding in var_bindings.items():
-            if nd.IsDeleted():
-                continue   # In that case, skip this variable
-
-            #if type(node) is type(nd):
-            if ((isinstance(node, InstanceObjBasic) and isinstance(nd, InstanceObjBasic))
-                or
-                (isinstance(node, StaticObj) and isinstance(nd, StaticObj))):
-
-                # Now omit variables whos names contain "*" or "?"
-                # (these are actually not variables, but wildcard patterns)
-                if not HasWildCard(var_binding.full_name):
-                    if len(var_binding.refs) > 0:
-                        usage_example = '       #'+\
-                            ErrorLeader(var_binding.refs[0].srcloc.infile, \
-                                        var_binding.refs[0].srcloc.lineno)
-                    else:
-                        usage_example = ''
-                    out.write(SafelyEncodeString(var_binding.full_name) +'   '+
-                              SafelyEncodeString(var_binding.value)
-                              +usage_example+'\n')
-    out.close()
-    for child in node.children:
-        WriteVarBindingsFile(child)
-
-
-
-def CustomizeBindings(bindings,
-                      g_objectdefs,
-                      g_objects):
-
-    var_assignments = set()
-
-    for name,vlpair in bindings.items():
-
-        prefix = name[0]
-        var_descr_str = name[1:]
-
-        value   = vlpair.val
-        dbg_loc = vlpair.loc
-
-        if prefix == '@':
-            var_binding = LookupVar(var_descr_str,
-                                    g_objectdefs, 
-                                    dbg_loc)
-        elif prefix == '$':
-            var_binding = LookupVar(var_descr_str, 
-                                    g_objects,
-                                    dbg_loc)
-        else:
-            # If the user neglected a prefix, this should have generated
-            # an error earlier on.
-                assert(False) 
-
-        # Change the assignment:
-        var_binding.value = value
-        var_assignments.add((var_binding.category, value))
-
-        #sys.stderr.write('  CustomizeBindings: descr=' + var_descr_str +
-        #                 ', value=' + value + '\n')
-
-    return var_assignments
-
-
-
-
-##############################################################
-#####################  BasicUI functions #####################
-# These functions are examples of how to use the StaticObj 
-# and InstanceObj data structures above, and to read a ttree file.
-# These are examples only.  New programs based on ttree_lib.py 
-# will probably require their own settings and functions.
-##############################################################
-
-
-def BasicUIReadBindingsFile(bindings_so_far, filename):
-    try:
-        f = open(filename, 'r')
-    except IOError: 
-        sys.stderr.write('Error('+g_filename+'):\n''       : unable to open file\n'
-                         '\n'
-                         '       \"'+bindings_filename+'\"\n'
-                         '       for reading.\n'
-                         '\n'
-                         '       (If you were not trying to open a file with this name, then this could\n'
-                         '        occur if you forgot to enclose your command-line-argument in quotes,\n'
-                         '        For example, use: \'$atom:wat[2]/H1 20\' or "\$atom:wat[2]/H1 to 20"\n'
-                         '        to set the variable $atom:wat[2]/H1 to 20.)\n')
-        sys.exit(1)
-
-    BasicUIReadBindingsStream(bindings_so_far, f, filename)
-    f.close()
-
-
-
-
-def BasicUIReadBindingsText(bindings_so_far, text, source_name=''):
-    if sys.version > '3':
-        in_stream = io.StringIO(text)
-    else:
-        in_stream = cStringIO.StringIO(text)
-    return BasicUIReadBindingsStream(bindings_so_far, in_stream, source_name)
-
-
-
-class ValLocPair(object):
-    __slots__=["val","loc"]
-    def __init__(self,
-                 val = None,
-                 loc = None):
-        self.val = val
-        self.loc = loc
-
-
-def BasicUIReadBindingsStream(bindings_so_far, in_stream, source_name=''):
-
-    # EXAMPLE (simple version)
-    # The simple version of this function commented out below
-    # does not handle variable whose names or values
-    # contain strange or escaped characters, quotes or whitespace.
-    # But I kept it in for illustrative purposes:
-    #
-    #for line in f:
-    #    line = line.strip()
-    #    tokens = line.split()
-    #    if len(tokens) == 2:
-    #        var_name  = tokens[0]
-    #        var_value = tokens[1]
-    #        var_assignments[var_name] = var_value
-    #f.close()
-
-
-    lex = TemplateLexer(in_stream, source_name)
-    tmpllist = lex.ReadTemplate()
-    i = 0
-    if isinstance(tmpllist[0], TextBlock):
-        i += 1
-    while i+1 < len(tmpllist):
-        # process one line at a time (2 entries per line)
-        var_ref = tmpllist[i]
-        text_block = tmpllist[i+1]
-        assert(isinstance(var_ref, VarRef))
-        if (not isinstance(text_block, TextBlock)):
-            raise InputError('Error('+g_filename+'):\n'
-                             '       This is not a valid name-value pair:\n'
-                             '          \"'+var_ref.prefix+var_ref.descr_str+' '+text_block.text.rstrip()+'\"\n'
-                             '       Each variable asignment should contain a variable name (beginning with\n'
-                             '       @ or $) followed by a space, and then a string you want to assign to it.\n'
-                             '       (Surrounding quotes are optional and will be removed.)\n')
-
-        # Variables in the ttree_assignments.txt file use "full-path" style.
-        # In other words, the full name of the variable, (including all
-        # path information) is stored var_ref.descr_str,
-        # and the first character of the prefix stores either a @ or $
-        var_name  = var_ref.prefix[:1] + var_ref.descr_str
-        text = SplitQuotedString(text_block.text.strip())
-        var_value = EscCharStrToChar(RemoveOuterQuotes(text, '\'\"'))
-        bindings_so_far[var_name] = ValLocPair(var_value, lex.GetSrcLoc())
-        i += 2
-
-
-
-
-class BasicUISettings(object):
-    """
-    BasicUISettings() contains several run-time user customisations 
-    for ttree. (These effect the order and values assigned to variables 
-    in a ttreee file). 
-    This object, along with the other "UI" functions below are examples only.
-    (New programs based on ttree_lib.py will probably have their own settings
-     and functions.)
-
-    Members:
-        user_bindings 
-        user_bindings_x
-    These are lists containing pairs of variable names, 
-    and the string values they are bound to (which are typically numeric).
-    Values specified in the "user_bindings_x" list are "exclusive".
-    This means their values are reserved, so that later on, when other 
-    variables (in the same category) are automatically assigned to values, care
-    care will be taken to avoid duplicating the values in user_bindings_x.
-    However variables in the "user_bindings" list are assigned without regard
-    to the values assigned to other variables, and may or may not be unique.
-
-        order_method
-    The order_method specifies the order in which values will be automatically 
-    assigned to variables.  (In the context of building molecular simulation
-    input files, this helps the user to insure that the order of the atoms
-    created by the ttree file matches the order they appear in other files
-    created by other programs.)
-
-    """
-    def __init__(self,
-                 user_bindings_x=None,
-                 user_bindings=None,
-                 order_method='by_command',
-                 lex=None):
-        if user_bindings_x:
-            self.user_bindings_x = user_bindings_x
-        else:
-            self.user_bindings_x = OrderedDict()
-        if user_bindings:
-            self.user_bindings = user_bindings
-        else:
-            self.user_bindings = OrderedDict()
-        self.order_method = order_method
-        self.lex = lex
-
-
-
-
-def BasicUIParseArgs(argv, settings):
-    """
-    BasicUIParseArgs()
-    The following function contains part of the user interface for a 
-    typical ttree-based program.  This function processes an argument list
-    and extracts the common ttree user settings.
-    This function, along with the other "UI" functions below are examples only.
-    (New programs based on ttree_lib.py will probably have their own UI.)
-    
-    """
-
-    #argv = [arg for arg in orig_argv] # (make a deep copy of "orig_argv")
-
-    # This error message is used in multiple places:
-
-    bind_err_msg = 'should either be followed by a 2-column\n'+\
-        '      file (containing variable-value pairs on each line).\n'+\
-        '   --OR-- a quoted string (such as \"@atom:x 2\")\n'+\
-        '      with the full variable name and its desired value.'
-    bind_err_msg_var = 'Missing value, or space needed separating variable\n'+\
-        '      and value. (Remember to use quotes to surround the argument\n'+\
-        '      containing the variable name, and it\'s assigned value.)'
-
-    i = 1
-
-
-    while i < len(argv):
-        #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n')
-        if argv[i] == '-a':
-            if ((i+1 >= len(argv)) or (argv[i+1][:1] == '-')):
-                raise InputError('Error('+g_filename+'):\n'
-                                 '      Error in -a \"'+argv[i+1]+' argument.\"\n'
-                                 '      The -a flag '+bind_err_msg)
-            if (argv[i+1][0] in '@$'):
-                #tokens = argv[i+1].strip().split(' ')
-                tokens = SplitQuotedString(argv[i+1].strip())
-                if len(tokens) < 2:
-                    raise InputError('Error('+g_filename+'):\n'
-                                     '      Error in -a \"'+argv[i+1]+'\" argument.\n'
-                                     '      '+bind_err_msg_var)
-                BasicUIReadBindingsText(settings.user_bindings_x,
-                                        argv[i+1], 
-                                        '__command_line_argument__')
-            else:
-                BasicUIReadBindingsFile(settings.user_bindings_x,
-                                        argv[i+1])
-            #i += 2
-            del(argv[i:i+2])
-        elif argv[i] == '-b':
-            if ((i+1 >= len(argv)) or (argv[i+1][:1] == '-')):
-                raise InputError('Error('+g_filename+'):\n'
-                                 '      Error in -b \"'+argv[i+1]+' argument.\"\n'
-                                 '      The -b flag '+bind_err_msg)
-            if (argv[i+1][0] in '@$'):
-                #tokens = argv[i+1].strip().split(' ')
-                tokens = SplitQuotedString(argv[i+1].strip())
-                if len(tokens) < 2:
-                    raise InputError('Error('+g_filename+'):\n'
-                                     '      Error in -b \"'+argv[i+1]+'\" argument.\n'
-                                     '      '+bind_err_msg_var)
-                BasicUIReadBindingsText(settings.user_bindings,
-                                        argv[i+1], 
-                                        '__command_line_argument__')
-            else:
-                BasicUIReadBindingsFile(settings.user_bindings,
-                                        argv[i+1])
-            #i += 2
-            del(argv[i:i+2])
-        elif argv[i] == '-order-command':
-            settings.order_method = 'by_command'
-            #i += 1
-            del(argv[i:i+1])
-        elif argv[i] == '-order-file':
-            settings.order_method = 'by_file'
-            #i += 1
-            del(argv[i:i+1])
-        elif ((argv[i] == '-order-tree') or (argv[i] == '-order-dfs')):
-            settings.order_method = 'by_tree'
-            del(argv[i:i+1])
-        elif ((argv[i] == '-importpath') or
-              (argv[i] == '-import-path') or
-              (argv[i] == '-import_path')):
-            if ((i+1 >= len(argv)) or (argv[i+1][:1] == '-')):
-                raise InputError('Error('+g_filename+'):\n'
-                                 '     Error in \"'+argv[i]+'\" argument.\"\n'
-                                 '     The \"'+argv[i]+'\" argument should be followed by the name of\n'
-                                 '     an environment variable storing a path for including/importing files.\n')
-            TtreeShlex.custom_path = RemoveOuterQuotes(argv[i+1])
-            del(argv[i:i+2])
-
-        elif ((argv[i][0] == '-') and (__name__ == "__main__")):
-            #elif (__name__ == "__main__"):
-            raise InputError('Error('+g_filename+'):\n'
-                             'Unrecogized command line argument \"'+argv[i]+'\"\n')
-        else:
-            i += 1
-
-
-    if __name__ == "__main__":
-
-        # Instantiate the lexer we will be using.
-        #  (The lexer's __init__() function requires an openned file.
-        #   Assuming __name__ == "__main__", then the name of that file should
-        #   be the last remaining (unprocessed) argument in the argument list.
-        #   Otherwise, then name of that file will be determined later by the
-        #   python script which imports this module, so we let them handle it.)
-
-        if len(argv) == 1:
-            raise InputError('Error('+g_filename+'):\n'
-                             '       This program requires at least one argument\n'
-                             '       the name of a file containing ttree template commands\n')
-        elif len(argv) == 2:
-            try:
-                settings.lex = TemplateLexer(open(argv[1], 'r'), argv[1]) # Parse text from file
-            except IOError: 
-                sys.stderr.write('Error('+g_filename+'):\n'
-                                 '       unable to open file\n'
-                                 '       \"'+argv[1]+'\"\n'
-                                 '       for reading.\n')
-                sys.exit(1)
-            del(argv[1:2])
-
-        else:
-            # if there are more than 2 remaining arguments,
-            problem_args = ['\"'+arg+'\"' for arg in argv[1:]]
-            raise InputError('Syntax Error ('+g_filename+'):\n'
-                             '       Problem with argument list.\n'
-                             '       The remaining arguments are:\n\n'
-                             '         '+(' '.join(problem_args))+'\n\n'
-                             '       (The actual problem may be earlier in the argument list.\n'
-                             '       If these arguments are source files, then keep in mind\n'
-                             '       that this program can not parse multiple source files.)\n'
-                             '       Check the syntax of the entire argument list.\n')
-
-
-
-
-
-
-def BasicUI(settings,
-            static_tree_root, 
-            instance_tree_root,
-            static_commands,
-            instance_commands):
-    """
-    BasicUI()
-    This function loads a ttree file and optional custom bindings for it,
-    creates a "static" tree (of defined ttree classes),
-    creates an "instance" tree (of instantiated ttree objects),
-    automatically assigns values to unbound variables,
-    substitutes them into text templates (renders the template).
-    The actual writing of the templates to a file is not handled here.
-
-    """
-
-    # Parsing, and compiling is a multi-pass process.
-
-    # Step 1: Read in the StaticObj (class) defintions, without checking
-    # whether or not the instance_children refer to valid StaticObj types.
-
-    sys.stderr.write('parsing the class definitions...')
-    static_tree_root.Parse(settings.lex)
-    #gc.collect()
-
-    #sys.stderr.write('static = ' + str(static_tree_root) + '\n')
-
-    # Step 2: Now that the static tree has been constructed, lookup 
-    #         any references to classes (StaticObjs), contained within
-    #         the instance_children or class_parents of each node in
-    #         static_tree_root.  Replace them with (pointers to)
-    #         the StaticObjs they refer to (and check validity).
-    #         (Note: Variables stored within the templates defined by write() 
-    #                and write_once() statements may also refer to StaticObjs in
-    #                the tree, but we leave these references alone.  We handle
-    #                these assignments later using "AssignVarPtrs()" below.)
-    sys.stderr.write(' done\nlooking up classes...')
-    static_tree_root.LookupStaticRefs()
-    #gc.collect()
-
-    # Step 3: Now scan through all the (static) variables within the templates
-    #         and replace the (static) variable references to pointers
-    #         to nodes in the StaticObj tree:
-    sys.stderr.write(' done\nlooking up @variables...')
-    # Here we assign pointers for variables in "write_once(){text}" templates:
-    AssignVarPtrs(static_tree_root, search_instance_commands=False)
-    # Here we assign pointers for variables in "write(){text}" templates:
-    AssignVarPtrs(static_tree_root, search_instance_commands=True)
-    sys.stderr.write(' done\nconstructing the tree of class definitions...')
-    sys.stderr.write(' done\n\nclass_def_tree = ' + str(static_tree_root) + '\n\n')
-    #gc.collect()
-
-    # Step 4: Construct the instance tree (the tree of instantiated
-    #         classes) from the static tree of type definitions.
-    sys.stderr.write('constructing the instance tree...\n')
-    class_parents_in_use = set([])
-    instance_tree_root.BuildInstanceTree(static_tree_root, class_parents_in_use)
-    #sys.stderr.write('done\n  garbage collection...')
-    #gc.collect()
-    sys.stderr.write(' done\n')
-    #sys.stderr.write('instance_tree = ' + str(instance_tree_root) + '\n')
-
-    # Step 5: Now scan through all the (instance) variables within the templates
-    #         and replace the (instance) variable references to pointers
-    #         to nodes in the InstanceObj tree:
-    sys.stderr.write(' done\nlooking up $variables...')
-    AssignVarPtrs(instance_tree_root, search_instance_commands=False)
-    #sys.stderr.write('done\n  garbage collection...')
-    #gc.collect()
-
-    # Step 6: Now carry out all of the "delete" commands (deferred earlier).
-    # (These were deferred because the instance tree must be complete before any
-    #  references to target nodes (with non-trivial paths) can be understood.)
-    InvokeAllDeletes(instance_tree_root, 
-                     null_list_warning=False,
-                     null_list_error=True)
-    sys.stderr.write(' done\n')
-    #sys.stderr.write('instance_v = ' + str(instance_tree_root) + '\n')
-    #gc.collect()
-
-    # Step 7: The commands must be carried out in a specific order.
-    #         (for example, the "write()" and "new" commands).
-    #         Search through the tree, and append commands to a command list.
-    #         Then re-order the list in the order the commands should have
-    #         been executed in.  (We don't carry out the commands yet, 
-    #         we just store them and sort them.)
-    class_parents_in_use = set([])
-    static_tree_root.BuildCommandList(static_commands)
-    instance_tree_root.BuildCommandList(instance_commands)
-    #sys.stderr.write('static_commands = '+str(static_commands)+'\n')
-    #sys.stderr.write('instance_commands = '+str(instance_commands)+'\n')
-
-    # Step 8: We are about to assign numbers to the variables.
-    #         We need to decide the order in which to assign them.
-    #         By default static variables (@) are assigned in the order 
-    #         they appear in the file.
-    #         And, by default instance variables ($) 
-    #         are assigned in the order they are created during instantiation.
-    #sys.stderr.write(' done\ndetermining variable count order...')
-    AssignVarOrderByFile(static_tree_root, search_instance_commands=False)
-    AssignVarOrderByFile(static_tree_root, search_instance_commands=True)
-    AssignVarOrderByCommand(instance_commands, '$')
-
-    # Step 9: Assign the variables.
-    #         (If the user requested any customized variable bindings,
-    #          load those now.)
-    if len(settings.user_bindings_x) > 0:
-        reserved_values = CustomizeBindings(settings.user_bindings_x,
-                                            static_tree_root,
-                                            instance_tree_root)
-    else:
-        reserved_values = None
-
-    sys.stderr.write('sorting variables...\n')
-    AutoAssignVals(static_tree_root,
-                   (settings.order_method != 'by_tree'),
-                   reserved_values)
-
-    AutoAssignVals(instance_tree_root,
-                   (settings.order_method != 'by_tree'),
-                   reserved_values)
-                        
-    if len(settings.user_bindings) > 0:
-        CustomizeBindings(settings.user_bindings,
-                          static_tree_root,
-                          instance_tree_root)
-
-    sys.stderr.write(' done\n')
-
-
-
-
-if __name__ == "__main__":
-
-    """
-    This is is a "main module" wrapper for invoking ttree.py
-    as a stand alone program.  This program:
-
-    1)reads a ttree file, 
-    2)constructs a tree of class definitions (g_objectdefs)
-    3)constructs a tree of instantiated class objects (g_objects),
-    4)automatically assigns values to the variables,
-    5)and carries out the "write" commands to write the templates a file(s).
-
-    """
-
-    #######  Main Code Below: #######
-    g_program_name = g_filename
-    sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+' ')
-    sys.stderr.write('\n(python version '+str(sys.version)+')\n')
-
-    try:
-
-        settings = BasicUISettings()
-        BasicUIParseArgs(sys.argv, settings)
-
-
-        # Data structures to store the class definitionss and instances
-        g_objectdefs = StaticObj('', None) # The root of the static tree
-                                           # has name '' (equivalent to '/')
-        g_objects    = InstanceObj('', None) # The root of the instance tree
-                                             # has name '' (equivalent to '/')
-
-        # A list of commands to carry out
-        g_static_commands = []
-        g_instance_commands = []
-
-
-        BasicUI(settings,
-                g_objectdefs, 
-                g_objects,
-                g_static_commands,
-                g_instance_commands)
-
-        # Now write the files
-        # (Finally carry out the "write()" and "write_once()" commands.)
-
-        # Optional: Multiple commands to write to the same file can be merged to
-        #           reduce the number of times the file is openned and closed.
-        sys.stderr.write('writing templates...\n')
-        # Erase the files that will be written to:
-        EraseTemplateFiles(g_static_commands)
-        EraseTemplateFiles(g_instance_commands)
-
-        g_static_commands   = MergeWriteCommands(g_static_commands)
-        g_instance_commands = MergeWriteCommands(g_instance_commands)
-
-        # Write the files with the original variable names present
-        WriteTemplatesVarName(g_static_commands)
-        WriteTemplatesVarName(g_instance_commands)
-        # Write the files with the variable names substituted by values
-        WriteTemplatesValue(g_static_commands)
-        WriteTemplatesValue(g_instance_commands)
-    
-        sys.stderr.write(' done\n')
-
-        # Step 11: Now write the variable bindings/assignments table.
-        sys.stderr.write('writing \"ttree_assignments.txt\" file...')
-        open('ttree_assignments.txt', 'w').close() # <-- erase previous version.
-        WriteVarBindingsFile(g_objectdefs)
-        WriteVarBindingsFile(g_objects)
-
-    except (ValueError, InputError) as err:
-        sys.stderr.write('\n\n'+str(err)+'\n')
-        sys.exit(-1)
-
diff --git a/tools/moltemplate/src/ttree_lex.py b/tools/moltemplate/src/ttree_lex.py
deleted file mode 100644
index dfcc1b0b65..0000000000
--- a/tools/moltemplate/src/ttree_lex.py
+++ /dev/null
@@ -1,2090 +0,0 @@
-# -*- coding: iso-8859-1 -*-
-
-# Author: Andrew Jewett (jewett.aij at g mail)
-#         http://www.chem.ucsb.edu/~sheagroup
-# License: 3-clause BSD License  (See LICENSE.TXT)
-# Copyright (c) 2012, Regents of the University of California
-# All rights reserved.
-
-"""A lexical analyzer class for simple shell-like syntaxes.
-   This version has been modified slightly to work better with unicode.
-   It was forked from the version of shlex that ships with python 3.2.2.
-   A few minor features and functions have been added. """
-
-# Module and documentation by Eric S. Raymond, 21 Dec 1998
-# Input stacking and error message cleanup added by ESR, March 2000
-# push_source() and pop_source() made explicit by ESR, January 2001.
-# Posix compliance, split(), string arguments, and
-# iterator interface by Gustavo Niemeyer, April 2003.
-# ("wordterminators" (unicode support) hack by Andrew Jewett September 2011)
-
-import os.path
-import sys
-from collections import deque
-import re, fnmatch
-import string
-#import gc
-
-
-try:
-    from cStringIO import StringIO
-except ImportError:
-    try:
-        from StringIO import StringIO
-    except ImportError:
-        from io import StringIO
-
-__all__ = ["TtreeShlex",
-           "split",
-           "LineLex",
-           "SplitQuotedString",
-           "EscCharStrToChar",
-           "SafelyEncodeString",
-           "RemoveOuterQuotes",
-           "MaxLenStr",
-           "HasWildCard",
-           #"IsRegex",
-           "InputError",
-           "ErrorLeader",
-           "SrcLoc",
-           "OSrcLoc",
-           "TextBlock",
-           "VarRef",
-           "VarNPtr",
-           "VarBinding",
-           "SplitTemplate",
-           "SplitTemplateMulti",
-           "TableFromTemplate",
-           "ExtractCatName",
-           #"_TableFromTemplate",
-           #"_DeleteLineFromTemplate",
-           "DeleteLinesWithBadVars",
-           "TemplateLexer"]
-
-
-
-
-class TtreeShlex(object):
-    """ A lexical analyzer class for simple shell-like syntaxes. 
-    TtreeShlex is a backwards-compatible version of python's standard shlex 
-    module. It has the additional member: "self.wordterminators", which 
-    overrides the "self.wordchars" member.  This enables better handling of 
-    unicode characters by allowing a much larger variety of characters to 
-    appear in words or tokens parsed by TtreeShlex.
-
-    """
-
-    custom_path = None
-
-    def __init__(self, 
-                 instream=None, 
-                 infile=None, 
-                 custom_include_path=None,
-                 posix=False):
-        if isinstance(instream, str):
-            instream = StringIO(instream)
-        if instream is not None:
-            self.instream = instream
-            self.infile = infile
-        else:
-            self.instream = sys.stdin
-            self.infile = None
-        self.posix = posix
-        if posix:
-            self.eof = None
-        else:
-            self.eof = ''
-        self.commenters = '#'
-        self.wordchars = ('abcdfeghijklmnopqrstuvwxyz'
-                          'ABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789_')
-        if self.posix:
-            self.wordchars += ('ßàáâãäåæçèéêëìíîïðñòóôõöøùúûüýþÿ'
-                               'ÀÁÂÃÄÅÆÇÈÉÊËÌÍÎÏÐÑÒÓÔÕÖØÙÚÛÜÝÞ')
-
-        self.wordterminators = set([])  #WORDTERMINATORS
-        self.prev_space_terminator = '' #WORDTERMINATORS
-        self.whitespace = ' \t\r\f\n'
-        self.whitespace_split = False
-        self.quotes = '\'"'
-        self.escape = '\\'
-        self.escapedquotes = '"'
-        self.state = ' '
-        self.pushback = deque()
-        self.lineno = 1
-        self.debug = 0
-        self.token = ''
-        self.filestack = deque()
-        # self.source_triggers
-        # are tokens which allow the seamless insertion of other 
-        # files into the file being read.
-        self.source_triggers=set(['source'])
-        self.source_triggers_x=set([]) 
-        #Note: self.source_triggers_x
-        #      This is a subset of self.source_triggers.
-        #      In this case file inclusion is exclusive.  
-        #      In other words, if one of these tokens
-        #      is encountered, the file is only included
-        #      if it has not been included already.
-        self.source_files_restricted = set([])
-        self.include_path = []
-        if TtreeShlex.custom_path:
-            include_path_list = TtreeShlex.custom_path.split(':')
-            self.include_path += [d for d in include_path_list if len(d)>0]
-        if 'TTREE_PATH' in os.environ:
-            include_path_list = os.environ['TTREE_PATH'].split(':')
-            self.include_path += [d for d in include_path_list if len(d)>0]
-        if self.debug:
-            print('TtreeShlex: reading from %s, line %d' \
-                  % (self.instream, self.lineno))
-        self.end_encountered = False
-
-
-    @staticmethod                                            #WORDTERMINATORS
-    def _belongs_to(char, include_chars, exclude_chars):     #WORDTERMINATORS
-        if ((not exclude_chars) or (len(exclude_chars)==0)): #WORDTERMINATORS
-            return char in include_chars                     #WORDTERMINATORS
-        else:                                                #WORDTERMINATORS
-            return char not in exclude_chars                 #WORDTERMINATORS
-
-    def push_raw_text(self, text):
-        """Push a block of text onto the stack popped by the ReadLine() method. 
-        (If multiple lines are present in the text, (which is determined by
-        self.line_terminators), then the text is split into multiple lines
-        and each one of them is pushed onto this stack individually.
-        The "self.lineno" counter is also adjusted, depending on the number 
-        of newline characters in "line".
-            Do not strip off the newline, or other line terminators 
-            at the end of the text block before using push_raw_text()!
-
-        """
-        if self.debug >= 1:
-            print("TtreeShlex: pushing token " + repr(text))
-        for c in reversed(text):                 #WORDTERMINATORS
-            self.pushback.appendleft(c)          #WORDTERMINATORS
-            if c == '\n':                        #WORDTERMINATORS
-                self.lineno -= 1                 #WORDTERMINATORS
-        if len(text) > 0:                       #WORDTERMINATORS
-            self.end_encountered = False        #WORDTERMINATORS
-
-    def push_token(self, text):
-        "Push a token onto the stack popped by the get_token method"
-        self.push_raw_text(text+self.prev_space_terminator)
-
-    def push_source(self, newstream, newfile=None):
-        "Push an input source onto the lexer's input source stack."
-        if isinstance(newstream, str):
-            newstream = StringIO(newstream)
-        self.filestack.appendleft((self.infile, self.instream, self.lineno))
-        self.infile = newfile
-        self.instream = newstream
-        self.lineno = 1
-        if self.debug:
-            if newfile is not None:
-                print('TtreeShlex: pushing to file %s' % (self.infile,))
-            else:
-                print('TtreeShlex: pushing to stream %s' % (self.instream,))
-
-    def pop_source(self):
-        "Pop the input source stack."
-        self.instream.close()
-        (self.infile, self.instream, self.lineno) = self.filestack.popleft()
-        if self.debug:
-            print('TtreeShlex: popping to %s, line %d' \
-                  % (self.instream, self.lineno))
-        self.state = ' '
-
-    def get_token(self):
-        "Get a token from the input stream (or from stack if it's nonempty)"
-        #### #CHANGING: self.pushback is now a stack of characters, not tokens #WORDTERMINATORS
-        #### if self.pushback:                                                #WORDTERMINATORS
-        ####    tok = self.pushback.popleft()                                 #WORDTERMINATORS
-        ####    if self.debug >= 1:                                           #WORDTERMINATORS
-        ####        print("TtreeShlex: popping token " + repr(tok))             #WORDTERMINATORS
-        ####    return tok                                                    #WORDTERMINATORS
-        #### No pushback.  Get a token.                                       #WORDTERMINATORS
-        raw = self.read_token()
-        # Handle inclusions
-        if self.source_triggers is not None:
-            while raw in self.source_triggers:
-                fname=self.read_token()
-                spec = self.sourcehook(fname)
-                if spec:
-                    (newfile, newstream) = spec
-                    if ((raw not in self.source_triggers_x) or
-                        (newfile not in self.source_files_restricted)):
-                        self.push_source(newstream, newfile)
-                        if raw in self.source_triggers_x:
-                            self.source_files_restricted.add(newfile)
-                    else:
-                        if self.debug >= 1:
-                            sys.stderr.write('\ndebug warning: duplicate attempt to import file:\n               \"'+newfile+'\"\n')
-                raw = self.get_token()
-
-        # Maybe we got EOF instead?
-        while raw == self.eof:
-            if not self.filestack:
-                return self.eof
-            else:
-                self.pop_source()
-                raw = self.get_token()
-        # Neither inclusion nor EOF
-        if self.debug >= 1:
-            if raw != self.eof:
-                print("TtreeShlex: token=" + repr(raw))
-            else:
-                print("TtreeShlex: token=EOF")
-
-        if raw == self.eof:                #WORDTERMINATORS
-            self.end_encountered = True    #WORDTERMINATORS
-
-        return raw
-
-
-    def read_char(self):
-        if self.pushback:                      #WORDTERMINATORS
-            nextchar = self.pushback.popleft() #WORDTERMINATORS
-            assert((type(nextchar) is str) and (len(nextchar)==1)) #WORDTERMINATORS
-        else:                                  #WORDTERMINATORS
-            nextchar = self.instream.read(1)   #WORDTERMINATORS
-        return nextchar
-
-
-    def read_token(self):
-        self.prev_space_terminator = ''            #WORDTERMINATORS
-        quoted = False
-        escapedstate = ' '
-        while True:
-            #### self.pushback is now a stack of characters, not tokens  #WORDTERMINATORS
-            nextchar = self.read_char()
-            if nextchar == '\n':
-                self.lineno = self.lineno + 1
-            if self.debug >= 3:
-                print("TtreeShlex: in state", repr(self.state), \
-                      "I see character:", repr(nextchar))
-            if self.state is None:
-                self.token = ''        # past end of file
-                break
-            elif self.state == ' ':
-                if not nextchar:
-                    self.state = None  # end of file
-                    break
-                elif nextchar in self.whitespace:
-                    if self.debug >= 2:
-                        print("TtreeShlex: I see whitespace in whitespace state")
-                    if self.token or (self.posix and quoted):
-                        # Keep track of which whitespace 
-                        # character terminated the token.
-                        self.prev_space_terminator = nextchar     #WORDTERMINATORS
-                        break   # emit current token
-                    else:
-                        continue
-                elif nextchar in self.commenters:
-                    self.instream.readline()
-                    self.lineno = self.lineno + 1
-                elif self.posix and nextchar in self.escape:
-                    escapedstate = 'a'
-                    self.state = nextchar
-                elif TtreeShlex._belongs_to(nextchar,             #WORDTERMINATORS
-                                            self.wordchars,       #WORDTERMINATORS
-                                            self.wordterminators):#WORDTERMINATORS
-                    self.token = nextchar
-                    self.state = 'a'
-                elif nextchar in self.quotes:
-                    if not self.posix:
-                        self.token = nextchar
-                    self.state = nextchar
-                elif self.whitespace_split:
-                    self.token = nextchar
-                    self.state = 'a'
-                else:
-                    self.token = nextchar
-                    if self.token or (self.posix and quoted):
-                        break   # emit current token
-                    else:
-                        continue
-            elif self.state in self.quotes:
-                quoted = True
-                if not nextchar:      # end of file
-                    if self.debug >= 2:
-                        print("TtreeShlex: I see EOF in quotes state")
-                    # XXX what error should be raised here?
-                    raise ValueError("Error at or before "+self.error_leader()+"\n"
-                                     "      No closing quotation.")
-                if nextchar == self.state:
-                    if not self.posix:
-                        self.token = self.token + nextchar
-                        self.state = ' '
-                        break
-                    else:
-                        self.state = 'a'
-                elif self.posix and nextchar in self.escape and \
-                     self.state in self.escapedquotes:
-                    escapedstate = self.state
-                    self.state = nextchar
-                else:
-                    self.token = self.token + nextchar
-            elif self.state in self.escape:
-                if not nextchar:      # end of file
-                    if self.debug >= 2:
-                        print("TtreeShlex: I see EOF in escape state")
-                    # XXX what error should be raised here?
-                    raise ValueError("No escaped character")
-                # In posix shells, only the quote itself or the escape
-                # character may be escaped within quotes.
-                if escapedstate in self.quotes and \
-                   nextchar != self.state and nextchar != escapedstate:
-                    self.token = self.token + self.state
-                self.token = self.token + nextchar
-                self.state = escapedstate
-            elif self.state == 'a':
-                if not nextchar:
-                    self.state = None   # end of file
-                    break
-                elif nextchar in self.whitespace:
-                    if self.debug >= 2:
-                        print("TtreeShlex: I see whitespace in word state")
-                    self.state = ' '
-                    if self.token or (self.posix and quoted):
-                        # Keep track of which whitespace 
-                        # character terminated the token.
-                        self.prev_space_terminator = nextchar     #WORDTERMINATORS
-                        break   # emit current token
-                    else:
-                        continue
-                elif nextchar in self.commenters:
-                    comment_contents = self.instream.readline()
-                    self.lineno = self.lineno + 1
-                    if self.posix:
-                        self.state = ' '
-                        if self.token or (self.posix and quoted):
-                            # Keep track of which character(s) terminated
-                            # the token (including whitespace and comments).
-                            self.prev_space_terminator = nextchar + comment_contents    #WORDTERMINATORS
-                            break   # emit current token
-                        else:
-                            continue
-                elif self.posix and nextchar in self.quotes:
-                    self.state = nextchar
-                elif self.posix and nextchar in self.escape:
-                    escapedstate = 'a'
-                    self.state = nextchar
-                elif (TtreeShlex._belongs_to(nextchar,          #WORDTERMINATORS
-                                             self.wordchars,    #WORDTERMINATORS
-                                             self.wordterminators)#WORDTERMINATORS
-                      or (nextchar in self.quotes)              #WORDTERMINATORS
-                      or (self.whitespace_split)):              #WORDTERMINATORS
-                    self.token = self.token + nextchar
-                else:
-                    self.pushback.appendleft(nextchar)
-                    if self.debug >= 2:
-                        print("TtreeShlex: I see punctuation in word state")
-                    self.state = ' '
-                    if self.token:
-                        break   # emit current token
-                    else:
-                        continue
-        result = self.token
-        self.token = ''
-        if self.posix and not quoted and result == '':
-            result = None
-        if self.debug > 1:
-            if result:
-                print("TtreeShlex: raw token=" + repr(result))
-            else:
-                print("TtreeShlex: raw token=EOF")
-        return result
-
-    def sourcehook(self, newfile):
-        "Hook called on a filename to be sourced."
-        newfile = RemoveOuterQuotes(newfile)
-        # This implements cpp-like semantics for relative-path inclusion.
-        if isinstance(self.infile, str) and not os.path.isabs(newfile):
-            newfile_full = os.path.join(os.path.dirname(self.infile), newfile)
-        try:
-            f = open(newfile_full, "r")
-        except IOError: 
-            # If not found, 
-            err = True
-            # ...then check to see if the file is in one of the
-            # directories in the self.include_path list.
-            for d in self.include_path:
-                newfile_full = os.path.join(d, newfile)
-                try:
-                    f = open(newfile_full, "r")
-                    err = False
-                    break
-                except IOError:
-                    err=True
-            if err:
-                raise InputError('Error at '+self.error_leader()+'\n'
-                                 '       unable to open file \"'+newfile+'\"\n'
-                                 '       for reading.\n')
-        return (newfile, f)
-
-    def error_leader(self, infile=None, lineno=None):
-        "Emit a C-compiler-like, Emacs-friendly error-message leader."
-        if infile is None:
-            infile = self.infile
-        if lineno is None:
-            lineno = self.lineno
-        return "\"%s\", line %d: " % (infile, lineno)
-
-    def __iter__(self):
-        return self
-
-    def __next__(self):
-        token = self.get_token()
-        if token == self.eof:
-            raise StopIteration
-        return token
-
-    def __bool__(self):
-        return not self.end_encountered
-
-    # For compatibility with python 2.x, I must also define:
-    def __nonzero__(self):
-        return self.__bool__()
-
-
-# The split() function was originally from shlex
-# It is included for backwards compatibility.
-def split(s, comments=False, posix=True):
-    lex = TtreeShlex(s, posix=posix)
-    lex.whitespace_split = True
-    if not comments:
-        lex.commenters = ''
-    return list(lex)
-
-
-
-##################### NEW ADDITIONS (may be removed later) #################
-
-#"""
-#  -- linelex.py --
-#linelex.py defines the LineLex class, which inherits from, and further 
-#augments the capabilities of TtreeShlex by making it easier to parse 
-#individual lines one at a time.  (The original shlex's "source" inclusion
-#ability still works when reading entire lines, and lines are still counted.)
-#
-#"""
-
-#import sys
-
-
-class InputError(Exception):
-    """ A generic exception object containing a string for error reporting.
-        (Raising this exception implies that the caller has provided
-         a faulty input file or argument.)
-
-    """
-
-    def __init__(self, err_msg):
-        self.err_msg = err_msg
-    def __str__(self):
-        return self.err_msg
-    def __repr__(self):
-        return str(self)
-
-
-def ErrorLeader(infile, lineno):
-    return '\"'+infile+'\", line '+str(lineno)
-
-
-class SrcLoc(object):
-    """ SrcLoc is essentially nothing more than a 2-tuple containing the name
-    of a file (str) and a particular line number inside that file (an integer).
-
-    """
-    __slots__=["infile","lineno"]
-    def __init__(self, infile='', lineno=-1):
-        self.infile = infile
-        self.lineno = lineno
-
-
-
-
-def SplitQuotedString(string, 
-                      quotes='\'\"',
-                      delimiters=' \t\r\f\n', 
-                      escape='\\', 
-                      comment_char='#'):
-    tokens = []
-    token = ''
-    reading_token = True
-    escaped_state = False
-    quote_state  = None
-    for c in string:
-
-        if (c in comment_char) and (not escaped_state) and (quote_state==None):
-            tokens.append(token)
-            return tokens
-
-        elif (c in delimiters) and (not escaped_state) and (quote_state==None):
-            if reading_token:
-                tokens.append(token)
-                token = ''
-                reading_token = False
-
-        elif c in escape:
-            if escaped_state:
-                token += c
-                reading_token = True
-                escaped_state = False
-            else:
-                escaped_state = True
-                # and leave c (the '\' character) out of token
-        elif (c in quotes) and (not escaped_state):
-            if (quote_state != None):
-                if (c == quote_state):
-                    quote_state = None
-            else:
-                quote_state = c
-            token += c
-            reading_token = True
-        else:
-            if (c == 'n') and (escaped_state == True):
-                c = '\n'
-            elif (c == 't') and (escaped_state == True):
-                c = '\t'
-            elif (c == 'r') and (escaped_state == True):
-                c = '\r'
-            elif (c == 'f') and (escaped_state == True):
-                c = '\f'
-            token += c
-            reading_token = True
-            escaped_state = False
-
-    if len(string) > 0:
-        tokens.append(token)
-    return tokens
-
-
-def EscCharStrToChar(s_in, escape='\\'):
-    """ 
-    EscCharStrToChar() replaces any escape sequences 
-    in a string with their 1-character equivalents.
-
-    """
-    assert(len(escape) > 0)
-    out_lstr = []
-    escaped_state = False
-    for c in s_in:
-        if escaped_state:
-            if (c == 'n'):
-                out_lstr.append('\n')
-            elif (c == 't'):
-                out_lstr.append('\t')
-            elif (c == 'r'):
-                out_lstr.append('\r')
-            elif (c == 'f'):
-                out_lstr.append('\f')
-            elif (c == '\''):
-                out_lstr.append('\'')
-            elif (c == '\"'):
-                out_lstr.append('\"')
-            elif c in escape:
-                out_lstr.append(c)
-            else:
-                out_lstr.append(escape+c) # <- keep both characters
-            escaped_state = False
-        else:
-            if c in escape:
-                escaped_state = True
-            else:
-                out_lstr.append(c)
-
-    return ''.join(out_lstr)
-
-
-
-def SafelyEncodeString(in_str, 
-                       quotes='\'\"',
-                       delimiters=' \t\r\f\n', 
-                       escape='\\', 
-                       comment_char='#'):
-    """
-    SafelyEncodeString(in_str) scans through the input string (in_str),
-    and returns a new string in which probletic characters 
-    (like newlines, tabs, quotes, etc), are replaced by their two-character
-    backslashed equivalents (like '\n', '\t', '\'', '\"', etc).  
-    The escape character is the backslash by default, but it too can be
-    overridden to create custom escape sequences 
-    (but this does not effect the encoding for characters like '\n', '\t').
-
-    """
-    assert(len(escape) > 0)
-    out_lstr = []
-    use_outer_quotes = False
-    for c in in_str:
-        if (c == '\n'):
-            c = '\\n'
-        elif (c == '\t'):
-            c = '\\t'
-        elif (c == '\r'):
-            c = '\\r'
-        elif (c == '\f'):
-            c = '\\f'
-        elif c in quotes:
-            c = escape[0]+c
-        elif c in escape:
-            c = c+c
-        elif c in delimiters:
-            use_outer_quotes = True
-        # hmm... that's all that comes to mind.  Did I leave anything out?
-        out_lstr.append(c)
-
-    if use_outer_quotes:
-        out_lstr = ['\"'] + out_lstr + ['\"']
-
-    return ''.join(out_lstr)
-
-
-def RemoveOuterQuotes(text, quotes='\"\''):
-    if ((len(text)>=2) and (text[0] in quotes) and (text[-1]==text[0])):
-        return text[1:-1]
-    else:
-        return text
-
-
-
-def MaxLenStr(s1, s2):
-    if len(s2) > len(s1):
-        return s2
-    else:
-        return s1
-
-
-#def IsRegex(pat):
-#    """
-#    Check to see if string (pat) is bracketed by slashes.
-#
-#    """
-#    return (len(pat)>=2) and (pat[0]=='/') and (pat[-1] == '/')
-
-def HasWildCard(pat):
-    """
-    Returns true if a string (pat) contains a '*' or '?' character.
-
-    """
-    return (pat.find('*') != -1) or (pat.find('?') != -1)
-
-
-#def HasWildCard(pat):
-#    """
-#    Returns true if a string (pat) contains a non-backslash-protected
-#    * or ? character.
-#
-#    """
-#    N=len(pat)
-#    i=0
-#    while i < N:
-#        i = pat.find('*', i, N)
-#        if i == -1:
-#            break
-#        elif (i==0) or (pat[i-1] != '\\'):
-#            return True
-#        i += 1
-#    i=0
-#    while i < N:
-#        i = pat.find('?', i, N)
-#        if i == -1:
-#            break
-#        elif (i==0) or (pat[i-1] != '\\'):
-#            return True
-#        i += 1
-#    return False
-
-
-def MatchesPattern(s, pattern):
-    if type(pattern) is str:
-        #old code:
-        #if ((len(s) > 1) and (s[0] == '/') and (s[-1] == '/'):
-        #    re_string = p[1:-1]  # strip off the slashes '/' and '/'
-        #    if not re.search(re_string, s):
-        #        return False
-        #new code:
-        #    uses precompiled regular expressions (See "pattern.search" below)
-        if HasWildCard(pattern):
-            if not fnmatch.fnmatchcase(s, pattern):
-                return False
-        elif s != pattern:
-            return False
-    else:
-        #assert(type(p) is _sre.SRE_Match)
-        # I assume pattern = re.compile(some_reg_expr)
-        if not pattern.search(s):
-            return False
-    return True
-
-
-
-def MatchesAll(multi_string, pattern):
-    assert(len(multi_string) == len(pattern))
-    for i in range(0, len(pattern)):
-        if not MatchesPattern(multi_string[i], pattern[i]):
-            return False
-    return True
-
-
-
-class LineLex(TtreeShlex):
-    """ This class extends the TtreeShlex module (a slightly modified 
-    version of the python 3.2.2 version of shlex).  LineLex has the 
-    ability to read one line at a time (in addition to one token at a time). 
-    (Many files and scripts must be parsed one line at a time instead of one 
-     token at a time.  In these cases, the whitespace position also matters.) 
-
-    Arguably, this class might not be necessary.
-    I could get rid of this class completely.  That would be nice.  To do that
-    we would need to augment and generalize shlex's get_token() member function
-    to make it read lines, not just tokens.  Of course, you can always
-    change the wordchars (or wordterminators).  Even so, there are two other
-    difficulties using the current version of shlex.get_token() to read lines:
-    1) File inclusion happen whenever the beginning of a line/token matches one
-       of the "source_triggers" (not the whole line as required by get_token()).
-    2) Lines ending in a special character (by default the backslash character)
-       continue on to the next line. 
-    This code seems to work on our test files, but I'm sure there are bugs.
-    Andrew 2012-3-25
-
-    """
-    def __init__(self,
-                 instream=None,
-                 infile=None,
-                 posix=False):
-        TtreeShlex.__init__(self, instream, infile, posix)
-        self.line_terminators = '\n'
-        self.line_extend_chars = '\\'
-        self.skip_comments_during_readline = True
-
-
-    def _StripComments(self, line):
-        if self.skip_comments_during_readline:
-            for i in range(0, len(line)):
-                if ((line[i] in self.commenters) and
-                    ((i==0) or (line[i-1] not in self.escape))):
-                    return line[:i]
-        return line
-
-
-
-    def _ReadLine(self,
-                  recur_level=0):
-        """
-        This function retrieves a block of text, halting at a 
-        terminal character.  Escape sequences are respected.  
-        The self.lineno (newline counter) is also maintained.
-
-        The main difference between Readline and get_token()
-        is the way they handle the "self.source_triggers" member.
-        Both Readline() and get_token() insert text from other files when they
-        encounter a string in "self.source_triggers" in the text they read.
-        However ReadLine() ONLY inserts text from other files if the token which
-        matches with self.source_triggers appears at the beginning of the line.
-        get_token() inserts text only if lex.source matches the entire token.
-
-        comment-to-self:
-         At some point, once I'm sure this code is working, I should replace
-         shlex.get_token() with the code from ReadLine() which is more general.
-         It would be nice to get rid of "class LineLex" entirely.  ReadLine()
-         is the only new feature that LineLex which was lacking in shlex.
-
-         To do this I would need to add a couple optional arguments to
-         "get_token()", allowing it to mimic ReadLine(), such as:
-           "override_wordterms" argument (which we can pass a '\n'), and
-           "token_extender" argument (like '\' for extending lines)
-
-        """
-        first_token=''
-        line = ''
-        escaped_state = False
-        found_space = False
-        while True:
-            nextchar = self.read_char()
-            #sys.stderr.write('nextchar=\"'+nextchar+'\"\n')
-            while nextchar == '':
-                if not self.filestack:
-                    return self._StripComments(line), '', first_token, found_space
-                else:
-                    self.pop_source()
-                    nextchar = self.read_char()
-            if nextchar == '\n':
-                self.lineno += 1
-
-            if escaped_state:
-                escaped_state = False
-            else:
-                if nextchar in self.escape:
-                    line += nextchar
-                    escaped_state = True
-                else:
-                    escaped_state = False
-
-            if not escaped_state:
-                if (nextchar in self.whitespace):
-                    found_space = True
-                    while first_token in self.source_triggers:
-                        fname = RemoveOuterQuotes(self.get_token())
-                        if (fname == '') or (fname in self.source_triggers):
-                            raise InputError('Error: near '+self.error_leader()+'\n'
-                                             '       Nonsensical file inclusion request.\n')
-                        if self.debug >= 0:
-                            sys.stderr.write( ('  ' * recur_level) +
-                                             'reading file \"'+fname+'\"\n')
-                        spec = self.sourcehook(fname)
-                        if spec:
-                            (fname, subfile) = spec
-                            if ((first_token not in self.source_triggers_x) or
-                                (fname not in self.source_files_restricted)):
-                                self.push_source(subfile, fname)
-                            if first_token in self.source_triggers_x:
-                                self.source_files_restricted.add(fname)
-                            else:
-                                if self.debug >= 0:
-                                    sys.stderr.write('\nWarning at '+self.error_leader()+':\n'
-                                                     '          duplicate attempt to import file:\n         \"'+fname+'\"\n')
-
-                        line, nextchar, first_token, found_space = \
-                            self._ReadLine(recur_level+1)
-
-
-                if nextchar in self.line_terminators:
-                    line_nrw = line.rstrip(self.whitespace)
-                    #sys.stderr.write('line_nrw=\"'+line_nrw+'\"\n')
-                    if ((len(line_nrw) > 0) and 
-                        (line_nrw[-1] in self.line_extend_chars) and
-                        ((len(line_nrw) < 2) or (line_nrw[-2] not in self.escape))):
-                        line = line_nrw[:-1] #delete the line_extend character
-                                # from the end of that line and keep reading...
-                    else:
-                        return self._StripComments(line), nextchar, first_token, found_space
-                else:
-                    line += nextchar
-                    if not found_space:
-                        first_token += nextchar
-
-
-
-    def ReadLine(self, recur_level=0):
-        line, nextchar, first_token, found_space = \
-            self._ReadLine(recur_level)
-        if nextchar == self.eof:
-            self.end_encountered = True
-        return line + nextchar
-
-
-    @staticmethod
-    def TextBlock2Lines(text, delimiters, keep_delim=True):
-        """ This splits a string into a list of sub-strings split by delimiter
-        characters.  This function is different from the standard str.split()
-        function: The string is split at every character which belongs to the
-        "delimiters" argument (which can be a string or some other container).
-        This character is included at the end of every substring.  Example:
-        TextBlock2Lines('\nabc\nde^fg\nhi j\n', '^\n')
-        returns:
-        ['\n', 'abc\n', 'de^', 'fg\n', 'hi j\n']
-        
-        """
-        ls = []
-        i = 0
-        i_prev = 0
-        while i < len(text):
-            if text[i] in delimiters:
-                if keep_delim:
-                    ls.append(text[i_prev:i+1])
-                else:
-                    ls.append(text[i_prev:i])
-                i_prev = i+1
-            i += 1
-        if (i_prev < len(text)):
-            ls.append(text[i_prev:i+1])
-        return ls
-
-    def __iter__(self):
-        return self
-
-    def __next__(self):
-        line = self.ReadLine()
-        if line == self.eof:
-            raise StopIteration
-        return line
-
-
-class OSrcLoc(object):
-    """ OSrcLoc is barely more than a 2-tuple containing the name of a file
-        (a string) and a particular line number inside that file (an integer).
-        These objects are passed around and stored in the nodes of
-        every tree, so that if a syntax error or broken link in that node
-        is discovered, an error message can be provided to the user.
-
-        "order"
-            Later on, during development, the "order" member was added.  Why:
-        If you want to know whether block of text comes before or after a
-        different block of text, unfortunately you can not just compare the 
-        corresponding line numbers of the files they come from because the 
-        files may differ, and multiple short blocks of text may occupy the 
-        same line.  Consequently, "OSrcLoc" also maintains an internal 
-        counter which keeps track of how many OSrcLoc() objects have been
-        created so far.  (This can be useful if the user requests that 
-        variables and commands be assigned in a non-standard order.)
-        The "order" member is assigned to this counter.
-        Most of the time, the "order" member can be ignored.
-
-    """
-
-    __slots__=["infile","lineno","order"]
-
-    count = 0
-
-    def __init__(self, infile='', lineno=-1):
-        self.infile = infile
-        self.lineno = lineno
-        OSrcLoc.count += 1
-        self.order = OSrcLoc.count
-
-    def __lt__(self, x):
-        return self.order < x.order
-
-    #def __repr__(self):
-    #    return repr((self.infile, self.lineno, self.order))
-
-
-
-class TextBlock(object):
-    """TextBlock is just a 3-tuple consisting of a string, and an OSrcLoc
-       to help locate it in the original file from which it was read."""
-
-    __slots__=["text","srcloc"]
-
-    def __init__(self, text, srcloc): #srcloc_end):
-        self.text = text
-        if srcloc == None:
-            self.srcloc = OSrcLoc()
-        else:
-            self.srcloc = srcloc
-        #if srcloc_end == None:
-        #    self.srcloc_end = OSrcLoc()
-        #else:
-        #    self.srcloc_end = srcloc_end
-
-    def __repr__(self):
-        return '\"'+self.text+'\"'
-
-
-
-class VarRef(object):
-    """VarRef stores variable names, and paths, and other attribute information,
-    as well as a "OSrcLoc" to keep track of the file it was defined in."""
-
-    __slots__=["prefix","descr_str","suffix","srcloc","binding","nptr"]
-
-    def __init__(self, 
-                 prefix    = '',  # '$' or '${'
-                 descr_str = '',  # <- descriptor string: "cpath/category:lpath"
-                 suffix    = '',  # '}'
-                 srcloc    = None,# location in file where defined
-                 binding   = None,# a pointer to a tuple storing the value
-                 nptr      = None):# <- see class VarNPtr
-
-        self.prefix    = prefix #Any text before the descriptor string goes here
-        self.suffix    = suffix #Any text after the descriptor string goes here
-        self.descr_str = descr_str
-        if srcloc == None: # <- Location in text file where variable appears
-            self.srcloc = OSrcLoc()
-        else:
-            self.srcloc = srcloc
-
-        self.binding = binding
-
-        if nptr == None:
-            self.nptr = VarNPtr()
-        else:
-            self.nptr = nptr
-
-    def __lt__(self, x):
-        return self.order < x.order
-
-    #def __repr__(self):
-    #    return repr((self.prefix + self.descr_str + self.suffix, srcloc))
-
-
-class VarNPtr(object):
-    """
-    Every time a variable appears in a template, it has has a "descritpor".
-    For example, consider the variable 
-       "$atom:CA"
-    This is a string which encodes 3 pieces of information.
-    1) the category name:  This is essentialy indicates the variable's type.
-                           (ie "atom", in the example above)
-    2) the category node:  Some TYPES have limited scope. Users can
-                           specify the root node of the portion of the tree
-                           in which this variable's type makes sense.
-                           If this node is the root node, then that category
-                           is relevant everywhere, and is not molecule or class
-                           specific.  All variables have a category node, which
-                           is often not explicitly defined to by the user.
-                           It must be inferred/determined.)
-                           (Category node = the root "/", in the example above.)
-    3) the leaf node:      This is a node whose ".name" member matches the name 
-                           of a variable.  This node is created for this purpose
-                           and it's position in the tree is a reflection of
-                           that variable's intended scope.
-                              In a molecule this "name" might be the name 
-                           of a type of atom, or an atom ID, or a bond type, 
-                           which is found in a particular molecule.
-                           (Leaf node would be named "CA" in the example above.)
-
-    The VarNPtr class is simply a 3-tuple which 
-    keeps these 3 pieces of data together.
-
-    """
-
-    __slots__=["cat_name","cat_node","leaf_node"]
-
-    def __init__(self, cat_name='', cat_node=None, leaf_node=None):
-        self.cat_name  = cat_name
-        self.cat_node  = cat_node
-        self.leaf_node = leaf_node
-
-    #def __repr__(self):
-    #    return repr((self.cat_name, self.cat_node.name, self.leaf_node.name))
-
-
-class VarBinding(object):
-    """ VarBinding is essentially a tuple consistng of (full_name, binding, refs):
-
-    "self.full_name" is canonical name for this variable.  This is a string
-    which specifies full path leading to the category node (beginning with '/'),
-    the category name (followed by a ':'),
-    as well as the leaf node (including the path leading up to it from cat_node)
-    This triplet identifies the variable uniquely.
-
-    "self.value" is the data that the variable refers to (usually a string).
-
-    "self.refs" stores a list of VarRefs which mention the same variable 
-    from the various places inside various templates in the tree.
-
-    """
-
-    __slots__=["full_name","nptr","value","refs","order","category"]
-
-    def __init__(self,
-                 full_name = '',
-                 nptr      = None,
-                 value     = None,
-                 refs      = None,
-                 order     = None,
-                 category  = None):
-        self.full_name = full_name
-        self.nptr      = nptr
-        self.value     = value
-        self.refs      = refs
-        self.order     = order
-        self.category  = category
-
-    def __lt__(self, x):
-        return self.order < x.order
-
-    def __repr__(self):
-        return repr((self.full_name, self.value, self.order))
-
-
-def ExtractCatName(descr_str):
-    """ When applied to a VarRef's "descr_str" member,
-    this function will extract the "catname" of it's corresponding 
-    "nptr" member.  This can be useful for error reporting.
-    (I use it to insure that the user is using the correct counter
-     variable types at various locations in their input files.)
-
-    """
-
-    ib = descr_str.find(':')
-    if ib == -1:
-        ib = len(descr_str)
-        ia = descr_str.rfind('/')
-        if ia == -1:
-            ia = 0
-        return descr_str[ia:ib]
-    else:
-        str_before_colon = descr_str[0:ib]
-        ia = str_before_colon.rfind('/')
-        if ia == -1:
-            return str_before_colon
-        else:
-            return str_before_colon[ia+1:]
-    
-
-
-def _DeleteLineFromTemplate(tmpl_list, 
-                            i_entry, # index into tmpl_list
-                            newline_delimiter='\n'):
-    """ Delete a single line from tmpl_list.
-    tmpl_list is an alternating list of VarRefs and TextBlocks.
-    To identify the line, the index corresponding to one of the
-    entries in the tmpl_list is used. (Usually it is a VarRef)
-    The text after the preceeding newline, and the text up to the next newline 
-       (starting from the beginning of the current entry, if a TextBlock)
-    is deleted, including any VarRef (variables) located in between.
-
-    It returns the index corresponding to the next 
-    entry in the list (after deletion).
-
-    """
-
-    i_prev_newline = i_entry
-    while i_prev_newline >= 0:
-        entry = tmpl_list[i_prev_newline]
-        if isinstance(entry, TextBlock):
-            i_char_newline = entry.text.rfind(newline_delimiter)
-            if i_char_newline != -1: # then newline found
-                # Delete the text after this newline
-                entry.text = entry.text[:i_char_newline+1]
-                break
-        i_prev_newline -= 1
-
-    first_var = True
-    #i_next_newline = i_entry
-    i_next_newline = i_prev_newline+1
-    while i_next_newline < len(tmpl_list):
-        entry = tmpl_list[i_next_newline]
-        if isinstance(entry, TextBlock):
-            i_char_newline = entry.text.find(newline_delimiter)
-            if i_char_newline != -1: # then newline found
-                # Delete the text before this newline (including the newline)
-                entry.text = entry.text[i_char_newline+1:]
-                break
-        # Invoke DeleteSelf() on the first variables on this line.  This will
-        # insure that it is deleted from the ttree_assignments.txt file.
-        elif isinstance(entry, VarRef):
-            if first_var:
-                entry.nptr.leaf_node.DeleteSelf()
-            first_var = False
-        i_next_newline += 1
-
-    del tmpl_list[i_prev_newline + 1 : i_next_newline]
-    return i_prev_newline + 1
-
-
-
-def DeleteLinesWithBadVars(tmpl_list, 
-                           delete_entire_template = False,
-                           newline_delimiter = '\n'):
-    """ 
-    Loop through the entries in a template, 
-    an alternating list of TextBlocks and VarRefs (tmpl_list).
-    If a VarRef points to a leaf_node which no longer exists
-    (ie. no longer in the corresponding category's .bindings list).
-    Then delete the line it came from from the template (tmpl_list).
-
-    """
-
-    out_str_list = []
-    i = 0
-    while i < len(tmpl_list):
-        entry = tmpl_list[i]
-        if isinstance(entry, VarRef):
-            var_ref = entry
-            var_bindings = var_ref.nptr.cat_node.categories[var_ref.nptr.cat_name].bindings
-            #if var_ref.nptr.leaf_node not in var_bindings:
-            if var_ref.nptr.leaf_node.IsDeleted():
-                if delete_entire_template:
-                    del tmpl_list[:]
-                    return 0
-                else:
-                    i = _DeleteLineFromTemplate(tmpl_list,
-                                                i, 
-                                                newline_delimiter)
-            else:
-                i += 1
-        else:
-            i += 1
-
-
-
-
-
-
-
-def SplitTemplate(ltmpl, delim, delete_blanks = False):
-    """
-    Split a template "ltmpl" into a list of "tokens" (sub-templates)
-    using a single delimiter string "delim".
-
-    INPUT arguments:
-    "ltmpl" should be an list of TextBlocks and VarRefs.
-    "delim" should be a simple string (type str)
-    "delete_blanks" should be a boolean True/False value.
-                    When true, successive occurrences of the delimiter
-                    should not create blank entries in the output list.
-
-    OUTPUT:
-    A list of tokens.
-    Each "token" is either a TextBlock, a VarRef, 
-    or a (flat, 1-dimensional) list containing more than one of these objects.
-    The number of "tokens" returned equals the number of times the delimiter
-    is encountered in any of the TextBlocks in the "ltmpl" argument, plus one.
-    (... Unless "delete_blanks" is set to True.
-     Again, in that case, empty entries in this list are deleted.)
-
-    """
-    assert(type(delim) is str)
-    if not hasattr(ltmpl, '__len__'):
-        ltmpl = [ltmpl]
-
-    tokens_lltmpl = []
-    token_ltmpl = []
-    i = 0
-    while i < len(ltmpl):
-        entry = ltmpl[i]
-        if isinstance(entry, TextBlock):
-        #if hasattr(entry, 'text'):  
-            prev_src_loc = entry.srcloc
-
-            tokens_str = entry.text.split(delim)
-
-            lineno = entry.srcloc.lineno
-
-            j = 0
-            while j < len(tokens_str):
-                token_str = tokens_str[j]
-
-                delim_found = False
-                if (j < len(tokens_str)-1):
-                    delim_found = True
-
-                if token_str == '':
-                    if delete_blanks:
-                        if delim == '\n':
-                            lineno += 1
-                        if len(token_ltmpl) > 0:
-                            if len(token_ltmpl) == 1:
-                                tokens_lltmpl.append(token_ltmpl[0])
-                            else:
-                                tokens_lltmpl.append(token_ltmpl)
-                        del token_ltmpl
-                        token_ltmpl = []
-                        j += 1
-                        continue
-                
-                new_src_loc = OSrcLoc(prev_src_loc.infile, lineno)
-                new_src_loc.order = prev_src_loc.order
-
-                for c in token_str:
-                    # Reminder to self:  c != delim  (so c!='\n' if delim='\n')
-                    # (We keep track of '\n' characters in delimiters above.)
-                    if c == '\n':
-                        lineno +=1
-                    
-                new_src_loc.lineno = lineno
-
-                text_block = TextBlock(token_str, 
-                                       new_src_loc)
-
-                prev_src_loc = new_src_loc
-
-                if len(token_ltmpl) == 0:
-                    if delim_found:
-                        tokens_lltmpl.append(text_block)
-                        del token_ltmpl
-                        token_ltmpl = []
-                    else:
-                        token_ltmpl.append(text_block)
-                else:
-                    if delim_found:
-                        if len(token_str) > 0:
-                            token_ltmpl.append(text_block)
-                            tokens_lltmpl.append(token_ltmpl)
-                            del token_ltmpl
-                            token_ltmpl = []
-                        else:
-                            assert(not delete_blanks)
-                            if (isinstance(token_ltmpl[-1], VarRef)
-                                and
-                                ((j>0)
-                                 or
-                                 ((j == len(tokens_str)-1) and
-                                  (i == len(ltmpl)-1))
-                                )):
-                                # In that case, this empty token_str corresponds
-                                # to a delimiter which was located immediately
-                                # after the variable name, 
-                                # AND
-                                #   -there is more text to follow, 
-                                #   OR
-                                #   -we are at the end of the template.
-                                token_ltmpl.append(text_block)
-                            if len(token_ltmpl) == 1:
-                                tokens_lltmpl.append(token_ltmpl[0])
-                            else:
-                                tokens_lltmpl.append(token_ltmpl)
-                            del token_ltmpl
-                            token_ltmpl = []
-                    else:
-                        token_ltmpl.append(text_block)
-
-                if (delim_found and (delim == '\n')):
-                    lineno += 1
-
-                j += 1
-
-        elif isinstance(entry, VarRef):
-        #elif hasattr(entry, 'descr_str'):
-            lineno = entry.srcloc.lineno
-            if ((len(token_ltmpl) == 1) and 
-                isinstance(token_ltmpl[0], TextBlock) and
-                (len(token_ltmpl[0].text) == 0)):
-                # special case: if the previous entry was "", then it means
-                # the delimeter appeared at the end of the previous text block
-                # leading up to this variable.  It separates the variable from
-                # the previous text block.  It is not a text block of length 0.
-                token_ltmpl[0] = entry
-            else:
-                token_ltmpl.append(entry)
-        elif entry == None:
-            token_ltmpl.append(entry)
-        else:
-            assert(False)
-
-        i += 1
-
-    # Append left over remains of the last token
-    if len(token_ltmpl) == 1:
-        tokens_lltmpl.append(token_ltmpl[0])
-    elif len(token_ltmpl) > 1:
-        tokens_lltmpl.append(token_ltmpl)
-    del token_ltmpl
-
-    return tokens_lltmpl
-
-
-
-
-
-
-def SplitTemplateMulti(ltmpl, delims, delete_blanks=False):
-    """
-    Split a template "ltmpl" into a list of templates using a 
-    single one or more delimiter strings "delim_list".
-    If multiple delimiter strings are provided, splitting 
-    begins using the first delimiter string in the list.
-    Then each token in the resulting list of templates 
-    is split using the next delimiter string
-    and so on until we run out of delimiter strings.
-
-    "ltmpl" should be an list of TextBlocks and VarRefs.
-    "delims" should be a simple string (type str) or a list of strings
-    "delete_blanks" is either True or False
-                    If True, then any blank entries in the resulting list of 
-                    tokens (sub-templates) will be deleted.
-
-    """
-
-    if hasattr(delims, '__len__'): # then it hopefully is a list of strings
-        delim_list = delims
-    else:
-        delim_list = [delims]     # then it hopefully is a string
-
-    tokens = [ltmpl]
-    for delim in delim_list:
-        assert(type(delim) is str)
-        tokens_il = []
-        for t in tokens:
-            sub_tokens = SplitTemplate(t, delim, delete_blanks)
-            for st in sub_tokens:
-                if hasattr(st, '__len__'):
-                    if (len(st) > 0) or (not delete_blanks):
-                        tokens_il.append(st)
-                else:
-                    tokens_il.append(st)
-        tokens = tokens_il
-        del tokens_il
-
-    return tokens
-
-
-
-def _TableFromTemplate(d, ltmpl, delimiters, delete_blanks):
-    """
-    See the docstring for the TableFromTemplate() function for an explanation.
-    (This _TableFromTemplate() and SplitTemplate() are the workhorse functions
-     for TableFromTemplate().)
-
-    """
-
-    output = SplitTemplateMulti(ltmpl, delimiters[d], delete_blanks[d])
-
-    if d > 0:
-        i = 0 
-        while i < len(output):
-            output[i] = _TableFromTemplate(d-1,
-                                           output[i],
-                                           delimiters,
-                                           delete_blanks)
-            # Delete empty LISTS?
-            if (delete_blanks[d] and 
-                hasattr(output[i], '__len__') and 
-                (len(output[i]) == 0)):
-                del output[i]
-            else:
-                i += 1
-                
-    return output
-
-
-def TableFromTemplate(ltmpl, delimiters, delete_blanks=True):
-    """
-    This function can be used to split a template
-    (a list containing TextBlocks and VarRefs) into a table
-    into a multidimensional table, with an arbitrary number of dimensions.
-
-    Arguments:
-
-    ltmpl
-
-    An alternating list of TextBlocks and VarRefs containing
-    the contents of this text template.
-
-    delimiters
-    
-    The user must supply a list or tuple of delimiters: one delimiter for
-    each dimension in the table, with low-priority delimiters
-    (such as spaces ' ') appearing first, and higher-priority delimiters
-    (sich as newlines '\n') appearing later on in the list.
-    This function will divide the entire "ltmpl" into an n-dimensional
-    table.  Initially the text is split into a list of text using the 
-    highest-priority delimiter.  Then each entry in the resulting list is 
-    split into another list according to the next highest-priority delimiter.
-    This continues until all of the delimiters are used up and an
-    n-dimensional list-of-lists is remaining.
-
-    delete_blanks
-    
-    The optional "delete_blanks" argument can be used to indicate whether
-    or not to delete blank entries in the table (which occur as a result
-    of placing two delimiters next to each other).  It should be either
-    None (default), or it should be an array of booleans matching the 
-    size of the "delimiters" argument.  This allows the caller to customize 
-    the merge settings separately for each dimension (for example: to allow 
-    merging of whitespace within a line, without ignoring blank lines).
-
-
-     ---- Details: ----
-
-    1) Multi-character delimiters ARE allowed (like '\n\n').
-
-    2) If a delimiter in the "delimiters" argument is not a string
-    but is a tuple (or a list) of strings, then the text is split according 
-    to any of the delimiters in that tuple/list (starting from the last entry).
-    This way, users can use this feature to split text according to multiple 
-    different kinds of whitespace characters (such as ' ' and '\t'), for
-    example, buy setting delimiters[0] = (' ','\t').   If, additionally,
-    delete_blanks[0] == True, then this will cause this function to
-    divide text in without regard to whitespace on a given line (for example).
-
-    Detailed example:
-
-    table2D = TableFromTmplList(ltmpl,
-                                delimiters = ((' ','\t'), '\n'),
-                                delete_blanks = (True, False))
-
-    This divides text in a similar way that the "awk" program does by default,
-    ie, by ignoring various kinds of whitespace between text fields, but NOT
-    ignoring blank lines.
-
-    3) Any text contained in variable-names is ignored.
-
-    """
-
-    # Make a copy of ltmpl
-    # (The workhorse function "_TableFromTemplate()" makes in-place changes to
-    #  its "ltmpl" argument.  I don't want to modify "ltmpl", so I make a copy
-    #  of it before I invoke "_TableFromTemplate()" on it.)
-
-    output = [ltmpl[i] for i in range(0, len(ltmpl))]
-
-    d = len(delimiters) - 1
-    output = _TableFromTemplate(d, output, delimiters, delete_blanks)
-    return output
-
-
-
-
-
-
-
-
-
-
-class TemplateLexer(TtreeShlex):
-    """ This class extends the standard python lexing module, shlex, adding a
-    new member function (ReadTemplate()), which can read in a block of raw text,
-    (halting at an (non-escaped) terminal character), and split the text into
-    alternating blocks of text and variables.  (As far as this lexer is 
-    concerned, "variables" are simply tokens preceeded by $ or @ characters,
-    and surrounded by optional curly-brackets {}.)
-
-    """
-    def __init__(self,
-                 instream=None,
-                 infile=None,
-                 posix=False):
-        TtreeShlex.__init__(self, instream, infile, posix)
-        self.var_delim = '$@'       #characters which can begin a variable name
-        self.var_open_paren  = '{' #optional parenthesis surround a variable
-        self.var_close_paren = '}' #optional parenthesis surround a variable
-        self.newline = '\n'
-        self.comment_skip_var = '#'
-
-        #   Which characters belong in words?
-        #
-        # We want to allow these characters:
-        #     ./$@&%^!*~`-_:;?<>[]()
-        # to appear inside the tokens that TtreeShlex.get_token() 
-        # retrieves (TtreeShlex.get_token() is used to read class
-        # names, and instance names, and variable names)
-        #
-        # settings.lex.wordchars+='./$@&%^!*~`-_+:;?<>[]' #Allow these chars
-        #
-        # Ommisions:
-        # Note: I left out quotes, whitespace, comment chars ('#'), and escape
-        #       characters ('\\') because they are also dealt with separately.
-        #       Those characters should not overlap with settings.lex.wordchars.
-        #
-        # Enabling unicode support requires that we override this choice
-        # by specifying "lex.wordterminators" instead of "wordchars".
-        #
-        # lex.wordterminators should be the (printable) set inverse of lex.wordchars
-        # I'm not sure which ascii characters are NOT included in the string above
-        # (We need to figure that out, and put them in settings.lex.wordterminators)
-        # To figure that out, uncomment the 8 lines below:
-        #
-        #self.wordterminators=''
-        #for i in range(0,256):
-        #    c = chr(i)
-        #    if c not in self.wordchars:
-        #        self.wordterminators += c
-        #sys.stderr.write('-------- wordterminators = --------\n')
-        #sys.stderr.write(self.wordterminators+'\n')
-        #sys.stderr.write('-----------------------------------\n')
-        #
-        # Here is the result:
-        self.wordterminators = '(),={|}' + \
-                                   self.whitespace + \
-                                   self.quotes + \
-                                   self.escape + \
-                                   self.commenters
-        #  Note: 
-        # self.whitespace = ' \t\r\f\n'
-        # self.quotes     = '\'"'
-        # self.escape     = '\\'
-        # self.commenters = '#'
-
-        self.source_triggers=set(['include','import'])
-        self.source_triggers_x=set(['import']) 
-
-
-
-
-    def GetSrcLoc(self):
-        return OSrcLoc(self.infile, self.lineno)
-
-
-    def ReadTemplate(self,
-                     simplify_output=False,
-                     terminators='}',
-                     other_esc_chars='{',
-                     keep_terminal_char = True):
-        """
-           ReadTemplate() reads a block of text (between terminators)
-        and divides it into variables (tokens following a '$' or '@' character)
-        and raw text.  This is similar to pythons string.Template(),
-        however it reads from streams (files), not strings, and it allows use
-        of more complicated variable names with multiple variable delimiters 
-        (eg '$' and '@').
-        This readline()-like member function terminates when reaching a
-        user-specified terminator character character (second argument),
-        or when variable (eg: "$var"$ is encountered).  The result is 
-        a list of variable-separated text-blocks (stored in the first
-        argument).   For example, the string:
-        "string with $var1 and $var2 variables.}"  contains:
-                "string with ", 
-                $var1, 
-                " and ", 
-                $var2, 
-                " variables.}"
-        This simplifies the final process of rendering 
-        (substituting text into) the text blocks later on.
-            Output:
-        This function returns a list of (alternating) blocks of
-        text, and variable names.  Each entry in the list is either:
-        1) a text block: 
-               Raw text is copied from the source, verbatim, along with
-               some additional data (filename and line numbers), to 
-               help retroactively identify where the text came from
-               (in case a syntax error in the text is discovered later).
-               In this case, the list entry is stored as a list
-               The format (TextBlock) is similar to:
-                  [text_string, ((filenameA,lineBegin), (filenameB,lineEnd))],
-               where the tuples, (filenameA,lineBegin) and (filenameB,lineEnd)
-               denote the source file(s) from which the text was read, and 
-               line number at the beginning and ending of the text block.
-               (This information is useful for generating helpful error 
-               messages.  Note that the "TtreeShlex" class allows users to
-               combine multiple files transparently into one stream using 
-               the "source" (or "sourcehook()") member.  For this reason, it
-               is possible, although unlikely, that the text-block 
-               we are reading could span multiple different files.)
-        2) a variable (for example "$var" or "${var}"):
-               In this case, the list entry is stored in the "VarRef" format
-               which is essentialy shown below:
-                  [[var_prefix, var_nptr, var_suffix], (filename,lineno)]
-               where var_prefix and var_suffix are strings containing brackets
-               and other text enclosing the variable name (and may be empty).
-
-       As an example, we consider a file named  "datafile" which
-       contains the text containing 2 text blocks and 1 variable: 
-               "some\n text\n before ${var}. Text after\n".
-       ReadTemplate() will read this and return a list with 3 entries:
-             [ ['some\n text\n before', (('datafile', 1), ('datafile', 3))],
-               [['${', 'var', '}'], ('datafile', 3, 3)],
-               ['Text after\n', (('datafile', 3), ('datafile', 4))] ]
-
-        Note that while parsing the text, self.lineno counter is 
-        incremented whenever a newline character is encountered.
-        (Also: Unlike shlex.get_token(), this function does not
-        delete commented text, or insert text from other files.)
-
-            Exceptional Cases:
-        Terminator characters are ignored if they are part of a variable 
-        reference. (For example, the '}' in "${var}", is used to denote a
-        bracketed variable, and does not cause ReadTemplate() to stop reading)
-           OR if they are part of a two-character escape sequence 
-        (for example, '}' in "\}" does not cause terminate parsing).
-        In that case, the text is considered normal text.  (However the 
-        '\' character is also stripped out.  It is also stripped out if it
-        preceeds any characters in "other_esc_chars", which is 
-        the second argument.  Otherwise it is left in the text block.)
-
-        """
-        #print('    ReadTemplate('+terminators+') invoked at '+self.error_leader())
-
-        # The main loop of the parser reads only one variable at time.
-        # The following variables keep track of where we are in the template.
-        reading_var=False # Are we currently reading in the name of a variable?
-                          
-        prev_char_delim=False #True iff we just read a var_delim character like '$'
-        escaped_state=False #True iff we just read a (non-escaped) esc character '\'
-        commented_state=False #True iff we are in a region of text where vars should be ignored
-        var_paren_depth=0 # This is non-zero iff we are inside a 
-                          # bracketed variable's name for example: "${var}"
-        var_terminators = self.whitespace + self.newline + self.var_delim + '{}'
-
-        tmpl_list = [] # List of alternating tuples of text_blocks and 
-                        # variable names (see format comment above)
-                        # This list will be returned to the caller.
-
-        #sys.stderr.write('report_progress='+str(report_progress))
-
-        prev_filename     = self.infile
-        prev_lineno       = self.lineno
-        var_prefix        = ''
-        var_descr_plist   = []
-        var_suffix        = ''
-        text_block_plist  = []
-
-        done_reading = False
-
-        while not done_reading:
-
-            terminate_text      = False
-            terminate_var       = False
-            #delete_prior_escape = False
-
-            nextchar = self.read_char()
-
-
-            #print('    ReadTemplate() nextchar=\''+nextchar+'\' at '+self.error_leader()+'  esc='+str(escaped_state)+', pvar='+str(prev_char_delim)+', paren='+str(var_paren_depth))
-
-
-
-            # Count newlines:
-            if nextchar in self.newline:
-                commented_state = False
-                self.lineno += 1
-
-            elif ((nextchar in self.comment_skip_var) and
-                  (not escaped_state)):
-                commented_state = True
-
-            # Check for end-of-file:
-            if nextchar == '':
-
-                if escaped_state:
-                    raise InputError('Error: in '+self.error_leader()+'\n\n'
-                                     'No escaped character.')
-                if reading_var:
-                    terminate_var = True
-                else:
-                    terminate_text = True
-
-                done_reading = True
-
-
-            # --- Now process the character: ---
-
-
-            # What we do next depends on which "mode" we are in.
-            #  If we are reading a regular text block (reading_var == False),
-            #   then we keep appending characters onto the end of "text_block",
-            #   checking for terminal characters, or variable delimiters.
-            #  If we are reading a variable name (reading_var == True),
-            #   then we append characters to the end of "var_descr_plist[]",
-            #   checking for variable terminator characters, as well as
-            #   parenthesis (some variables are surrounded by parenthesis).
-
-            elif reading_var:
-
-                if nextchar in terminators:
-                    #sys.stdout.write('   ReadTemplate() readmode found terminator.\n')
-                    if escaped_state:
-                        # In this case, the '\' char was only to prevent terminating
-                        # string prematurely, so delete the '\' character.
-                        #delete_prior_escape = True
-                        if not (nextchar in self.var_close_paren):
-                            del var_descr_plist[-1]
-                            var_descr_plist.append(nextchar)
-
-                    elif not ((var_paren_depth>0) and (nextchar in self.var_close_paren)):
-                        terminate_var = True
-                        done_reading = True
-
-                if nextchar in self.var_open_paren:  # eg: nextchar == '{'
-                    #sys.stdout.write('   ReadTemplate() readmode found {.\n')
-                    if escaped_state:
-                        # In this case, the '\' char was only to prevent 
-                        # interpreting '{' as a variable prefix
-                        #delete_prior_escape=True # so delete the '\' character
-                        del var_descr_plist[-1]
-                        var_descr_plist.append(nextchar)
-                    else:
-                        # "${var}" is a valid way to refer to a variable
-                        if prev_char_delim:
-                            var_prefix += nextchar
-                            var_paren_depth = 1
-                        # "${{var}}" is also a valid way to refer to a variable,
-                        # (although strange), but "$va{r}" is not.
-                        # Parenthesis (in bracketed variable names) must 
-                        # immediately follow the '$' character (as in "${var}")
-                        elif var_paren_depth > 0:
-                            var_paren_depth += 1
-
-                elif nextchar in self.var_close_paren:
-                    #sys.stdout.write('   ReadTemplate() readmode found }.\n')
-                    if escaped_state:
-                        # In this case, the '\' char was only to prevent 
-                        # interpreting '}' as a variable suffix,
-                        #delete_prior_escape=True  #so skip the '\' character
-                        if (nextchar not in terminators):
-                            del var_descr_plist[-1]
-                            var_descr_plist.append(nextchar)
-                    else:
-                        if var_paren_depth > 0:
-                            var_paren_depth -= 1
-                            if var_paren_depth == 0:
-                                var_suffix = nextchar
-                                terminate_var = True
-
-                elif nextchar in var_terminators:
-                    #sys.stdout.write('   ReadTemplate() readmode found var_terminator \"'+nextchar+'\"\n')
-                    if (escaped_state or (var_paren_depth>0)):
-                        # In this case, the '\' char was only to prevent 
-                        # interpreting nextchar as a variable terminator
-                        #delete_prior_escape = True # so skip the '\' character
-                        del var_descr_plist[-1]
-                        var_descr_plist.append(nextchar)
-                    else:
-                        terminate_var = True
-
-                elif nextchar in self.var_delim:   # such as '$'
-                    #sys.stdout.write('   ReadTemplate() readmode found var_delim.\n')
-                    if escaped_state:
-                        # In this case, the '\' char was only to prevent 
-                        # interpreting '$' as a new variable name
-                        #delete_prior_escape = True # so skip the '\' character
-                        del var_descr_plist[-1]
-                        var_descr_plist.append(nextchar)
-                    else:
-                        prev_var_delim = True
-                        # Then we are processing a new variable name
-                        terminate_var = True 
-                else:
-                    var_descr_plist.append(nextchar)
-                    prev_char_delim = False
-
-            
-            else: # begin else clause for "if reading_var:"
-
-                # Then we are reading a text_block
-
-                if nextchar in terminators:
-                    if escaped_state:
-                        # In this case, the '\' char was only to prevent terminating
-                        # string prematurely, so delete the '\' character.
-                        #delete_prior_escape = True
-                        del text_block_plist[-1]
-                        text_block_plist.append(nextchar)
-                    elif commented_state:
-                        text_block_plist.append(nextchar)
-                    else:
-                        terminate_text = True
-                        done_reading = True
-
-                elif nextchar in self.var_delim:   # such as '$'
-                    if escaped_state:
-                        # In this case, the '\' char was only to prevent 
-                        # interpreting '$' as a variable prefix.
-                        #delete_prior_escape=True  #so delete the '\' character
-                        del text_block_plist[-1]
-                        text_block_plist.append(nextchar)
-                    elif commented_state:
-                        text_block_plist.append(nextchar)
-                    else:
-                        prev_char_delim = True
-                        reading_var = True
-                        var_paren_depth = 0
-                        terminate_text = True
-                else:
-                    text_block_plist.append(nextchar)
-                    #TO DO: use "list_of_chars.join()" instead of '+='
-                    prev_char_delim = False  # the previous character was not '$'
-
-
-            # Now deal with "other_esc_chars"
-            #if escaped_state and (nextchar in other_esc_chars):
-
-            if escaped_state and (nextchar in other_esc_chars):
-                if reading_var:
-                    #sys.stdout.write('   ReadTemplate: var_descr_str=\''+''.join(var_descr_plist)+'\'\n')
-                    assert(var_descr_plist[-2] in self.escape)
-                    del var_descr_plist[-2]
-                else:
-                    #sys.stdout.write('   ReadTemplate: text_block=\''+''.join(text_block_plist)+'\'\n')
-                    assert(text_block_plist[-2] in self.escape)
-                    del text_block_plist[-2]
-
-
-            if terminate_text:
-                #sys.stdout.write('ReadTemplate() appending: ')
-                #sys.stdout.write(text_block)
-
-                #tmpl_list.append( [text_block,
-                #                   ((prev_filename, prev_lineno), 
-                #                    (self.infile, self.lineno))] )
-
-                if simplify_output:
-                    tmpl_list.append(''.join(text_block_plist))
-                else:
-                    tmpl_list.append(TextBlock(''.join(text_block_plist), 
-                                               OSrcLoc(prev_filename, prev_lineno)))
-                                               #, OSrcLoc(self.infile, self.lineno)))
-                if not done_reading:
-                    # The character that ended the text block
-                    # was a variable delimiter (like '$'), in which case
-                    # we should put it (nextchar) in the variable's prefix.
-                    var_prefix = nextchar
-                else:
-                    var_prefix = ''
-                var_descr_plist  = []
-                var_suffix       = ''
-                prev_filename    = self.infile
-                prev_lineno      = self.lineno
-                del text_block_plist
-                text_block_plist = []
-                #gc.collect()
-
-
-            elif terminate_var:
-                # Print an error if we terminated in the middle of
-                # an incomplete variable name:
-                if prev_char_delim:
-                    raise InputError('Error: near '+self.error_leader()+'\n\n'
-                                     'Null variable name.')
-                if var_paren_depth > 0:
-                    raise InputError('Error: near '+self.error_leader()+'\n\n'
-                                     'Incomplete bracketed variable name.')
-
-                var_descr_str = ''.join(var_descr_plist)
-
-                # Now check for variable format modifiers,
-                # like python's ".rjust()" and ".ljust()".
-                # If present, then put these in the variable suffix.
-                if ((len(var_descr_plist)>0) and (var_descr_plist[-1]==')')):
-                    #i = len(var_descr_plist)-1
-                    #while i >= 0:
-                    #    if var_descr_plist[i] == '(':
-                    #        break
-                    #    i -= 1
-                    i = var_descr_str.rfind('(')
-                    if (((i-6) >= 0) and 
-                        ((var_descr_str[i-6:i] == '.rjust') or
-                         (var_descr_str[i-6:i] == '.ljust'))):
-                        var_suffix     =''.join(var_descr_plist[i-6:])+var_suffix
-                        #var_descr_plist = var_descr_plist[:i-6]
-                        var_descr_str = var_descr_str[:i-6]
-
-                # Process any special characters in the variable name
-                var_descr_str = EscCharStrToChar(var_descr_str)
-
-                #tmpl_list.append( [[var_prefix, var_descr_str, var_suffix],
-                #                   (self.infile, self.lineno)] )
-                if simplify_output:
-                    tmpl_list.append(var_prefix + var_descr_str + var_suffix)
-                else:
-                    tmpl_list.append( VarRef(var_prefix, var_descr_str, var_suffix,
-                                             OSrcLoc(self.infile, self.lineno)) )
-
-                #if report_progress:
-                #sys.stderr.write('  parsed variable '+var_prefix+var_descr_str+var_suffix+'\n')
-
-                #sys.stdout.write('ReadTemplate() appending: ')
-                #print(var_prefix + var_descr_str + var_suffix)
-
-                del var_descr_plist
-                del var_descr_str
-
-                prev_filename   = self.infile
-                prev_lineno     = self.lineno
-                var_prefix      = ''
-                var_descr_plist = []
-                var_suffix      = ''
-                # Special case: Variable delimiters like '$'
-                #               terminate the reading of variables,
-                #               but they also signify that a new 
-                #               variable is being read.
-                if nextchar in self.var_delim:
-                    # Then we are processing a new variable name
-                    prev_var_delim  = True
-                    reading_var     = True
-                    var_paren_depth = 0
-                    var_prefix      = nextchar
-
-                elif nextchar in self.var_close_paren:
-                    del text_block_plist
-                    text_block_plist = []
-                    #gc.collect()
-                    prev_var_delim   = False
-                    reading_var      = False
-
-                else:
-                    # Generally, we don't want to initialize the next text block 
-                    # with the empty string.  Consider that whatever character 
-                    # caused us to stop reading the previous variable and append 
-                    # it to the block of text that comes after.
-                    del text_block_plist
-                    text_block_plist = [nextchar]
-                    #gc.collect()
-                    prev_var_delim  = False
-                    reading_var     = False
-
-
-            # If we reached the end of the template (and the user requests it),
-            # then the terminal character can be included in the list
-            # of text_blocks to be returned to the caller.  
-            if done_reading and keep_terminal_char: 
-                #sys.stdout.write('ReadTemplate() appending: \''+nextchar+'\'\n')
-                # Here we create a new text block which contains only the 
-                # terminal character (nextchar).
-                #tmpl_list.append( [nextchar, 
-                #                   ((self.infile, self.lineno),
-                #                    (self.infile, self.lineno))] )
-                if simplify_output:
-                    tmpl_list.append(nextchar)
-                else:
-                    tmpl_list.append(TextBlock(nextchar,
-                                               OSrcLoc(self.infile, self.lineno)))
-                                               #, OSrcLoc(self.infile, self.lineno)))
-                                               
-
-            if escaped_state:
-                escaped_state = False
-            else:
-                if nextchar in self.escape:
-                    escaped_state = True
-
-        #print("*** TMPL_LIST0  = ***", tmpl_list)
-        return tmpl_list  # <- return value stored here
-
-
-
-
-    def GetParenExpr(self, prepend_str='', left_paren='(', right_paren=')'):
-        """ GetParenExpr() is useful for reading in strings
-            with nested parenthesis and spaces.
-            This function can read in the entire string:
-
-              .trans(0, 10.0*sin(30), 10.0*cos(30))
-
-            (Because I was too lazy to write this correctly...)
-            Spaces are currently stripped out of the expression.
-            (...unless surrounded by quotes) The string above becomes:
-
-              ".trans(0,10.0*sin(30),10.0*cos(30))"
-
-            Sometimes the caller wants to prepend some text to the beginning
-            of the expression (which may contain parenthesis).  For this 
-            reason, an optional first argument ("prepend_str") can be 
-            provided.  By default it is empty.
-
-        """
-        orig_wordterm = self.wordterminators
-        self.wordterminators = self.wordterminators.replace(left_paren,'').replace(right_paren,'')
-
-        token = self.get_token()
-        if ((token == '') or 
-            (token == self.eof)):
-            return prepend_str
-
-
-        expr_str = prepend_str + token
-
-        #if (expr_str.find(left_paren) == -1):
-        #    raise InputError('Error near or before '+self.error_leader()+'\n'
-        #                     'Expected an open-paren (\"'+prepend_str+left_paren+'\") before this point.\n')
-        #    return expr_str
-
-        paren_depth = expr_str.count(left_paren) - expr_str.count(right_paren)
-        while ((len(expr_str) == 0) or (paren_depth > 0)):
-            token = self.get_token()
-            if ((type(token) is not str) or
-                (token == '')):
-                raise InputError('Error near or before '+self.error_leader()+'\n'
-                                 'Invalid expression: \"'+expr_str+'\"')
-            expr_str += token
-            paren_depth = expr_str.count(left_paren) - expr_str.count(right_paren)
-        if (paren_depth != 0):
-            raise InputError('Error near or before '+self.error_leader()+'\n'
-                             'Invalid expression: \"'+expr_str+'\"')
-        self.wordterminators = orig_wordterm
-        return expr_str
-
-
-
-
-
-
-
-
-
-
-if __name__ == '__main__':
-    if len(sys.argv) == 1:
-        lexer = TtreeShlex()
-    else:
-        file = sys.argv[1]
-        lexer = TtreeShlex(open(file), file)
-    while 1:
-        tt = lexer.get_token()
-        if tt:
-            print("Token: " + repr(tt))
-        else:
-            break
diff --git a/tools/moltemplate/src/ttree_matrix_stack.py b/tools/moltemplate/src/ttree_matrix_stack.py
deleted file mode 100644
index 189be32c3b..0000000000
--- a/tools/moltemplate/src/ttree_matrix_stack.py
+++ /dev/null
@@ -1,710 +0,0 @@
-# Author: Andrew Jewett (jewett.aij@gmail.com)
-#         http://www.chem.ucsb.edu/~sheagroup
-# License: 3-clause BSD License  (See LICENSE.TXT)
-# Copyright (c) 2012, Regents of the University of California
-# All rights reserved.
-
-from collections import deque
-from array import array
-from ttree_lex import *
-#import sys
-
-def MultMat(dest, A, B):
-    """ Multiply two matrices together. Store result in "dest".
-
-    """
-    I = len(A)
-    J = len(B[0])
-    K = len(B) # or len(A[0])
-    for i in range(0,I):
-        for j in range(0,J):
-            dest[i][j] = 0.0
-            for k in range(0,K):
-                dest[i][j] += A[i][k] * B[k][j]
-
-
-def MatToStr(M):
-    strs = []
-    for i in range(0, len(M)):
-        for j in range(0, len(M[i])):
-            strs.append(str(M[i][j])+' ')
-        strs.append('\n')
-    return(''.join(strs))
-
-
-def LinTransform(dest, M, x):
-    """ Multiply matrix M by 1-dimensioal array (vector) "x" (from the right).
-        Store result in 1-dimensional array "dest".
-        In this function, wetreat "x" and "dest" as a column vectors.
-        (Not row vectors.)
-
-    """
-    I = len(A)
-    J = len(x)
-    for i in range(0,I):
-        dest[i] = 0.0
-        for j in range(0,J):
-            dest[i] += M[i][j] * x[j]
-
-
-def AffineTransform(dest, M, x):
-    """ This function performs an affine transformation on vector "x".
-        Multiply 3-dimensional vector "x" by first three columns of 3x4 
-        matrix M.  Add to this the final column of M.  Store result in "dest":
-    dest[0] = M[0][0]*x[0] + M[0][1]*x[1] + M[0][2]*x[2]  +  M[0][3]
-    dest[1] = M[1][0]*x[0] + M[1][1]*x[1] + M[1][2]*x[2]  +  M[1][3]
-    dest[2] = M[2][0]*x[0] + M[2][1]*x[1] + M[2][2]*x[2]  +  M[2][3]
-
-    """
-    D = len(M)
-    #assert(len(M[0]) == D+1)
-    for i in range(0,D):
-        dest[i] = 0.0
-        for j in range(0,D):
-            dest[i] += M[i][j] * x[j]
-        dest[i] += M[i][D] #(translation offset stored in final column)
-
-
-def AffineCompose(dest, M2, M1):
-    """
-    Multiplication for pairs of 3x4 matrices is technically undefined.
-    However what we want to do is compose two affine transformations: M1 and M2
-
-    3x4 matrices are used to define rotations/translations
-    x' = M[0][0]*x + M[0][1]*y + M[0][2]*z + M[0][3]
-    y' = M[1][0]*x + M[1][1]*y + M[1][2]*z + M[1][3]
-    z' = M[2][0]*x + M[2][1]*y + M[2][2]*z + M[2][3]
-
-    We want to create a new 3x4 matrix representing an affine transformation
-    (M2 M1), defined so that when (M2 M1) is applied to vector x, the result is
-    M2 (M1 x).  In other words:
-        first, affine transformation M1 is applied to to x
-         then, affine transformation M2 is applied to (M1 x)
-
-    """
-    
-    D = len(M1)
-    #assert(len(M1[0]) == D+1)
-    #assert(len(M2[0]) == D+1)
-    for i in range(0, D):
-        dest[i][D] = 0.0
-        for j in range(0, D+1):
-            dest[i][j] = 0.0
-            for k in range(0, D):
-                dest[i][j] += M2[i][k] * M1[k][j]
-        dest[i][D] += M2[i][D]
-
-def CopyMat(dest, source):
-    for i in range(0, len(source)):
-        for j in range(0, len(source[i])):
-            dest[i][j] = source[i][j]
-
-
-class AffineStack(object):
-    """
-    This class defines a matrix stack used to define compositions of affine
-    transformations of 3 dimensional coordinates (rotation and translation).
-    Affine transformations are represented using 3x4 matrices.
-    (Coordinates of atoms are thought of as column vectors: [[x],[y],[z]],
-     although they are represented internally in the more ordinary way [x,y,z].
-     To aplly an affine transformation to a vector, multiply the vector
-     by the matrix, from the left-hand side, as explained in the comments for:
-     AffineTransform(dest, M, x)
-    Note: The last column of the 3x4 matrix stores a translational offset.
-          This bears similarity with the original OpenGL matrix stack
-          http://content.gpwiki.org/index.php/OpenGL:Tutorials:Theory
-    (OpenGL uses 4x4 matrices.  We don't need the final row of these matrices,
-     because in OpenGL, these rows are used for perspective transformations.)
-   http://en.wikipedia.org/wiki/Homogeneous_coordinates#Use_in_computer_graphics
-
-    """
-    def __init__(self):
-        self.stack = None
-        self.M = None
-        self._tmp = None
-        self.Clear()
-
-    def Clear(self):
-        self.stack = deque([])
-        self.M    = [[1.0, 0.0, 0.0, 0.0],
-                     [0.0, 1.0, 0.0, 0.0],
-                     [0.0, 0.0, 1.0, 0.0]]  # (identity, initially)
-        self._tmp = [[1.0, 0.0, 0.0, 0.0],
-                     [0.0, 1.0, 0.0, 0.0],
-                     [0.0, 0.0, 1.0, 0.0]]
-
-    def PushRight(self, M):
-        #Push a copy of matrix self.M onto the stack
-        #  We make no distinction between "right" and "left" here.
-        #  All transformations are pushed onto the stack in the same way.
-        #  (The "right" and "left" refer to whether the matrix is multiplied
-        #   on the right of left hand side.  Because not all matrices need be
-        #   invertible, we require that matrices be popped from the stack
-        #   in the reverse order they were pushed.  This prevents the ability
-        #   to push and pop matrices to either end of the stack in an arbitrary
-        #   order (like append(), appendleft(), pop(), popleft()).)
-        self.stack.append([[self.M[i][j] for j in range(0,len(self.M[i]))]
-                           for i in range(0,len(self.M))])
-        #  The "Right" and "Left" refer to whether the new matrix is multiplied
-        #  on the right or left side of the culmulatie matrix product.
-        AffineCompose(self._tmp, self.M, M) # Afterwards, self._tmp = self.M * M
-
-        #sys.stderr.write('DEBUG: PushLeft()\n' +
-        #                 MatToStr(self._tmp) + '\n  =  \n' +
-        #                 MatToStr(M) +  '\n  *  \n' +
-        #                 MatToStr(self.M) + '\n')
-
-        CopyMat(self.M, self._tmp)          # Copy self._tmp into self.M
-
-
-    def PushLeft(self, M):
-        #Push a copy of matrix self.M onto the stack
-        #  We make no distinction between right and left here.
-        #  All transformations are pushed onto the stack in the same way.
-        #  (The "right" and "left" refer to whether the matrix is multiplied
-        #   on the right of left hand side.  Because not all matrices need be
-        #   invertible, we require that matrices be popped from the stack
-        #   in the reverse order they were pushed.  This prevents the ability
-        #   to push and pop matrices to either end of the stack in an arbitrary
-        #   order (like append(), appendleft(), pop(), popleft()).)
-        self.stack.append([[self.M[i][j] for j in range(0,len(self.M[i]))]
-                           for i in range(0,len(self.M))])
-        #  The "Right" and "Left" refer to whether the new matrix is multiplied
-        #  on the right or left side of the culmulatie matrix product.
-        AffineCompose(self._tmp, M, self.M) # Afterwards, self._tmp = M * self.M
-
-        #sys.stderr.write('DEBUG: PushLeft()\n' +
-        #                 MatToStr(self._tmp) + '\n  =  \n' +
-        #                 MatToStr(M) +  '\n  *  \n' +
-        #                 MatToStr(self.M) + '\n')
-
-        CopyMat(self.M, self._tmp)          # Copy self.tmp into self.M
-
-
-    def Pop(self):
-        CopyMat(self.M, self.stack.pop())
-        #  (No need to return a matrix,"self.M",after popping.
-        #   The caller can directly access self.M later.)
-        #return self.M
-        
-
-    def PopRight(self):
-        self.Pop()
-
-
-    def PopLeft(self):
-        self.Pop()
-
-    def PushCommandsRight(self,
-                          text, # text containing affine transformation commands
-                          # The next two arguments are optional:
-                          src_loc = OSrcLoc(),   # for debugging
-                          xcm = None): # position of center of object
-        """Generate affine transformation matrices from simple text commands
-           (such as \"rotcm(90,0,0,1)\" and \"move(0,5.0,0)".
-            Chains of "rotcm", "movecm", "rot", and "move" commands 
-            can also be strung together:
-               \"rotcm(90,0,0,1).move(0,5.0,0)\"
-           Commands ending in \"cm\" are carried out relative to center-of-mass
-           (average position) of the object, and consequently require
-           an additional argument (\"xcm\").
-
-           """
-        self.PushRight(AffineStack.CommandsToMatrix(text, src_loc, xcm))
-
-    def PushCommandsLeft(self,
-                         text, # text containing affine transformation commands
-                         # The next two arguments are optional:
-                         src_loc = OSrcLoc(),   # for debugging
-                         xcm = None): # position of center of object
-        self.PushLeft(AffineStack.CommandsToMatrix(text, src_loc, xcm))
-
-
-    def __len__(self):
-        return 1 + len(self.stack)
-
-
-    @staticmethod
-    def CommandsToMatrix(text, # text containing affine transformation commands
-                         src_loc = OSrcLoc(),   # for debugging
-                         xcm = None): # position of center of object
-        Mdest=[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0]]
-        M    =[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0]]
-        Mtmp =[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0]]
-
-        transform_commands = text.split(').')
-        for transform_str in transform_commands:
-            if transform_str.find('move(') == 0:
-                i_paren_close = transform_str.find(')')
-                if i_paren_close == -1:
-                    i_paren_close = len(transform_str)
-                args = transform_str[5:i_paren_close].split(',')
-                if (len(args) != 3):
-                    raise InputError('Error near '+ErrorLeader(src_loc.infile, src_loc.lineno)+':\n'
-                                     '       Invalid command: \"'+transform_str+'\"\n'
-                                     '       This command requires 3 numerical arguments.')
-                M = [[1.0, 0.0, 0.0, float(args[0])],
-                     [0.0, 1.0, 0.0, float(args[1])],
-                     [0.0, 0.0, 1.0, float(args[2])]]
-                AffineCompose(Mtmp, M, Mdest)
-                CopyMat(Mdest, Mtmp)
-
-            #if transform_str.find('movecm(') == 0:
-            # #     assert(xcm != None)
-            #    i_paren_close = transform_str.find(')')
-            #    if i_paren_close == -1:
-            #        i_paren_close = len(transform_str)
-            #    args = transform_str[8:i_paren_close].split(',')
-            #    if (len(args) != 3):
-            #        raise InputError('Error near '+ErrorLeader(src_loc.infile, src_loc.lineno)+':\n'
-            #                         '       Invalid command: \"'+transform_str+'\"\n'
-            #                         '       This command requires 3 numerical arguments.')
-            #    M = [[1.0, 0.0, 0.0, float(args[0])-(xcm[0])],
-            #         [0.0, 1.0, 0.0, float(args[1])-(xcm[1])],
-            #         [0.0, 0.0, 1.0, float(args[2])-(xcm[2])]]
-            #    AffineCompose(Mtmp, M, Mdest)
-            #    CopyMat(Mdest, Mtmp)
-
-            elif transform_str.find('rot(') == 0:
-                i_paren_close = transform_str.find(')')
-                if i_paren_close == -1:
-                    i_paren_close = len(transform_str)
-                args = transform_str[4:i_paren_close].split(',')
-                center_v = None
-                if (len(args) == 7):
-                    center_v = [float(args[4]), float(args[5]), float(args[6])]
-                elif (len(args) != 4):
-                    raise InputError('Error near '+ErrorLeader(src_loc.infile, src_loc.lineno)+':\n'
-                                     '       Invalid command: \"'+transform_str+'\"\n'
-                                     '       This command requires either 4 or 7 numerical arguments.  Either:\n'
-                                     '           rot(angle, axisX, axisY, axiZ)  or \n'
-                                     '           rot(angle, axisX, axisY, axiZ, centerX, centerY, centerZ)')
-                M[0][3] = 0.0 #RotMatAXYZ() only modifies 3x3 submatrix of M
-                M[1][3] = 0.0 #The remaining final column must be zeroed by hand
-                M[2][3] = 0.0
-                RotMatAXYZ(M,
-                           float(args[0])*math.pi/180.0,
-                           float(args[1]),
-                           float(args[2]),
-                           float(args[3]))
-                if (center_v == None):
-                    AffineCompose(Mtmp, M, Mdest)
-                    CopyMat(Mdest, Mtmp)
-                else:
-                    # Move "center_v" to the origin
-                    moveCentToOrig = [[1.0, 0.0, 0.0, -center_v[0]],
-                                      [0.0, 1.0, 0.0, -center_v[1]],
-                                      [0.0, 0.0, 1.0, -center_v[2]]]
-                    AffineCompose(Mtmp, moveCentToOrig, Mdest)
-                    CopyMat(Mdest, Mtmp)
-                    # Rotate the coordinates (relative to the origin)
-                    AffineCompose(Mtmp, M, Mdest)  # M is the rotation matrix
-                    CopyMat(Mdest, Mtmp)
-                    # Move the origin back to center_v
-                    moveCentBack   = [[1.0, 0.0, 0.0, center_v[0]],
-                                      [0.0, 1.0, 0.0, center_v[1]],
-                                      [0.0, 0.0, 1.0, center_v[2]]]
-                    AffineCompose(Mtmp, moveCentBack, Mdest)
-                    CopyMat(Mdest, Mtmp)
-
-            # # elif transform_str.find('rotcm(') == 0:
-            # #     assert(xcm != None)
-            # #     i_paren_close = transform_str.find(')')
-            # #     if i_paren_close == -1:
-            # #         i_paren_close = len(transform_str)
-            # #     args = transform_str[6:i_paren_close].split(',')
-            # #     if (len(args) != 4):
-            # #         raise InputError('Error near '+ErrorLeader(src_loc.infile, src_loc.lineno)+':\n'
-            # #                          '       Invalid command: \"'+transform_str+'\"\n'
-            # #                          '       This command requires 4 numerical arguments.')
-            # #
-            # #     moveCMtoOrig = [[1.0, 0.0, 0.0, -xcm[0]],
-            # #                     [0.0, 1.0, 0.0, -xcm[1]],
-            # #                     [0.0, 0.0, 1.0, -xcm[2]]]
-            # #     AffineCompose(Mtmp, moveCMtoOrig, Mdest)
-            # #     CopyMat(Mdest, Mtmp)
-            # #     M[0][3] = 0.0#RotMatAXYZ() only modifies 3x3 submatrix of M
-            # #     M[1][3] = 0.0#The remaining final column must be zeroed by hand
-            # #     M[2][3] = 0.0
-            # #     RotMatAXYZ(M,
-            # #                float(args[0])*math.pi/180.0,
-            # #                float(args[1]),
-            # #                float(args[2]),
-            # #                float(args[3]))
-            # #     AffineCompose(Mtmp, M, Mdest)
-            # #     CopyMat(Mdest, Mtmp)
-            # #     moveCmBack = [[1.0, 0.0, 0.0, xcm[0]],
-            # #                   [0.0, 1.0, 0.0, xcm[1]],
-            # #                   [0.0, 0.0, 1.0, xcm[2]]]
-            # #     AffineCompose(Mtmp, moveCmBack, Mdest)
-            # #     CopyMat(Mdest, Mtmp)
-
-            elif transform_str.find('rotvv(') == 0:
-                i_paren_close = transform_str.find(')')
-                if i_paren_close == -1:
-                    i_paren_close = len(transform_str)
-                args = transform_str[6:i_paren_close].split(',')
-                center_v = None
-                if (len(args) == 9):
-                    center_v = [float(args[6]), float(args[7]), float(args[8])]
-                elif (len(args) != 6):
-                    raise InputError('Error near '+ErrorLeader(src_loc.infile, src_loc.lineno)+':\n'
-                                     '       Invalid command: \"'+transform_str+'\"\n'
-                                     '       This command requires either 6 or 9 numerical arguments.  Either:\n'
-                                     '           rotvv(Xold,Yold,Zold,Xnew,Ynew,Znew)  or \n'
-                                     '           rotvv(Xold,Yold,Zold,Xnew,Ynew,Znew,centerX,centerY,centerZ)')
-                M[0][3] = 0.0 #RotMatAXYZ() only modifies 3x3 submatrix of M
-                M[1][3] = 0.0 #The remaining final column must be zeroed by hand
-                M[2][3] = 0.0
-                RotMatXYZXYZ(M,
-                             float(args[0]),
-                             float(args[1]),
-                             float(args[2]),
-                             float(args[3]),
-                             float(args[4]),
-                             float(args[5]))
-                if (center_v == None):
-                    AffineCompose(Mtmp, M, Mdest)
-                    CopyMat(Mdest, Mtmp)
-                else:
-                    # Move "center_v" to the origin
-                    moveCentToOrig = [[1.0, 0.0, 0.0, -center_v[0]],
-                                      [0.0, 1.0, 0.0, -center_v[1]],
-                                      [0.0, 0.0, 1.0, -center_v[2]]]
-                    AffineCompose(Mtmp, moveCentToOrig, Mdest)
-                    CopyMat(Mdest, Mtmp)
-                    # Rotate the coordinates (relative to the origin)
-                    AffineCompose(Mtmp, M, Mdest)  # M is the rotation matrix
-                    CopyMat(Mdest, Mtmp)
-                    # Move the origin back to center_v
-                    moveCentBack   = [[1.0, 0.0, 0.0, center_v[0]],
-                                      [0.0, 1.0, 0.0, center_v[1]],
-                                      [0.0, 0.0, 1.0, center_v[2]]]
-                    AffineCompose(Mtmp, moveCentBack, Mdest)
-                    CopyMat(Mdest, Mtmp)
-
-            elif transform_str.find('scale(') == 0:
-                i_paren_close = transform_str.find(')')
-                if i_paren_close == -1:
-                    i_paren_close = len(transform_str)
-                args = transform_str[6:i_paren_close].split(',')
-
-                if (len(args) == 1):
-                    scale_v = [float(args[0]), float(args[0]), float(args[0])]
-                    center_v = [0.0, 0.0, 0.0]
-                elif (len(args) == 3):
-                    scale_v = [float(args[0]), float(args[1]), float(args[2])]
-                    center_v = [0.0, 0.0, 0.0]
-                elif (len(args) == 4):
-                    scale_v = [float(args[0]), float(args[0]), float(args[0])]
-                    center_v = [float(args[1]), float(args[2]), float(args[3])]
-                elif (len(args) == 6):
-                    scale_v = [float(args[0]), float(args[1]), float(args[2])]
-                    center_v = [float(args[3]), float(args[4]), float(args[5])]
-                else:
-                    raise InputError('Error near '+ErrorLeader(src_loc.infile, src_loc.lineno)+':\n'
-                                     '       Invalid command: \"'+transform_str+'\"\n'
-                                     '       This command requires either 1, 3, 4, or 6 numerical arguments. Either:\n'
-                                     '           scale(ratio), or \n'
-                                     '           scale(ratioX, ratioY, ratioZ),\n'
-                                     '           scale(ratio, centerX, centerY, centerZ), or\n'
-                                     '           scale(ratioX, ratioY, ratioZ, centerX, centerY, centerZ)')
-
-                ScaleMat(M, scale_v)
-
-                # Now worry about translation:
-                for d in range(0, 3):
-                    M[d][3] = center_v[d] * (1.0 - scale_v[d])
-
-                AffineCompose(Mtmp, M, Mdest)
-                CopyMat(Mdest, Mtmp)
-
-            # # elif transform_str.find('scalecm(') == 0:
-            # #     assert(xcm != None)
-            # #     i_paren_close = transform_str.find(')')
-            # #     if i_paren_close == -1:
-            # #         i_paren_close = len(transform_str)
-            # #     args = transform_str[8:i_paren_close].split(',')
-            # # 
-            # #     moveCMtoOrig = [[1.0, 0.0, 0.0, -xcm[0]],
-            # #                     [0.0, 1.0, 0.0, -xcm[1]],
-            # #                     [0.0, 0.0, 1.0, -xcm[2]]]
-            # #     AffineCompose(Mtmp, moveCMtoOrig, Mdest)
-            # #     CopyMat(Mdest, Mtmp)
-            # # 
-            # #     M[0][3] = 0.0 #ScaleMat() only modifies 3x3 submatrix of M
-            # #     M[1][3] = 0.0 #The remaining final column must be zeroed by hand
-            # #     M[2][3] = 0.0
-            # #     if (len(args) == 1):
-            # #         ScaleMat(M, args[0])
-            # #     elif (len(args) == 3):
-            # #         ScaleMat(M, args)
-            # #     else:
-            # #         raise InputError('Error near '+ErrorLeader(src_loc.infile, src_loc.lineno)+':\n'
-            # #                          '       Invalid command: \"'+transform_str+'\"\n'
-            # #                          '       This command requires either 1 or 3 numerical arguments.')
-            # # 
-            # #     AffineCompose(Mtmp, M, Mdest)
-            # #     CopyMat(Mdest, Mtmp)
-            # #     moveCmBack = [[1.0, 0.0, 0.0, xcm[0]],
-            # #                   [0.0, 1.0, 0.0, xcm[1]],
-            # #                   [0.0, 0.0, 1.0, xcm[2]]]
-            # #     AffineCompose(Mtmp, moveCmBack, Mdest)
-            # #     CopyMat(Mdest, Mtmp)
-
-            else:
-                raise InputError('Error near '+ErrorLeader(src_loc.infile, src_loc.lineno)+':\n'
-                                 '       Unknown transformation command: \"'+transform_str+'\"\n')
-
-
-        return Mdest
-
-
-
-
-class MultiAffineStack(object):
-    def __init__(self, which_stack=None):
-        self.tot_stack = None
-        self.stack_lookup = None
-        self.stack_keys = None
-        self.stacks = None
-        self.M = None
-        self.error_if_substack_empty = False
-        self.Clear()
-
-    def Clear(self):
-        self.tot_stack = AffineStack()
-        self.stack_lookup = {}
-        self.stack_keys = deque([])
-        self.stacks = deque([])
-        self.M = self.tot_stack.M
-        self.error_if_substack_empty = False
-
-    def _Update(self):
-        self.tot_stack.Clear()
-        self.M = self.tot_stack.M
-        assert(len(self.stacks) > 0)
-        for stack in self.stacks:
-            self.tot_stack.PushRight(stack.M)
-
-    def PushStack(self, which_stack):
-        stack = AffineStack()
-        self.stack_keys.append(which_stack)
-        self.stack_lookup[which_stack] = stack
-        self.stacks.append(stack)
-        self.tot_stack.PushRight(stack.M)
-
-    def PopStack(self):
-        assert(len(self.stacks) > 0)
-        self.tot_stack.PopRight()
-        which_stack = self.stack_keys.pop()
-        del self.stack_lookup[which_stack]
-        self.stacks.pop()
-
-    def Push(self, M, which_stack=None, right_not_left = True):
-        if len(self.stacks) == 0:
-            self.PushStack(which_stack)
-        if which_stack == None:
-            stack = self.stacks[-1]
-            if right_not_left:
-                stack.PushRight(M) # This should copy the matrix M into stack.M
-            else:
-                stack.PushLeft(M)
-        else:
-            stack = self.stack_lookup[which_stack]
-            if right_not_left:
-                stack.PushRight(M)
-            else:
-                stack.PushLeft(M)
-        if stack == self.stacks[-1]:
-            self.tot_stack.PopRight() #Replace the last matrix on self.tot_stack
-            # Note: Always use tot_stack.PopRight (even if right_not_left=False)
-            self.tot_stack.PushRight(stack.M) # with the the updated version.
-            # Note: We could call self._Update(M) here, but that is slower.
-        else:
-            self._Update()
-
-    def PushRight(self, M, which_stack=None):
-        self.Push(M, which_stack, right_not_left=True)
-
-    def PushLeft(self, M, which_stack=None):
-        self.Push(M, which_stack, right_not_left=False)
-
-    def PushCommandsRight(self,
-                          text, # text containing affine transformation commands
-                          # The next two arguments are optional:
-                          src_loc = OSrcLoc(),   # for debugging
-                          xcm = None,
-                          which_stack=None): # position of center of object
-        """Generate affine transformation matrices from simple text commands
-           (such as \"rotcm(90,0,0,1)\" and \"move(0,5.0,0)".
-            Chains of "rotcm", "movecm", "rot", and "move" commands 
-            can also be strung together:
-               \"rotcm(90,0,0,1).move(0,5.0,0)\"
-           Commands ending in \"cm\" are carried out relative to center-of-mass
-           (average position) of the object, and consequently require
-           an additional argument (\"xcm\").
-
-           """
-        self.PushRight(AffineStack.CommandsToMatrix(text, src_loc, xcm),
-                       which_stack)
-
-    def PushCommandsLeft(self,
-                         text, # text containing affine transformation commands
-                         # The next two arguments are optional:
-                         src_loc = OSrcLoc(),   # for debugging
-                         xcm = None,            # position of center of object
-                         which_stack = None):
-        self.PushLeft(AffineStack.CommandsToMatrix(text, src_loc, xcm),
-                      which_stack)
-
-
-
-    def Pop(self, which_stack=None, right_not_left=True):
-        #empty_stack_error = False
-
-        if which_stack == None:
-            stack = self.stacks[-1]
-            if len(stack) >= 1:
-                if right_not_left:
-                    stack.PopRight()
-                else:
-                    stack.PopLeft()
-                # Note: We could call self._Update(M) here, but that is slower
-                self.tot_stack.PopRight() #Replace the last matrix on self.tot_stack
-                # Note: Always use tot_stack.PopRight (even if right_not_left=False)
-                self.tot_stack.PushRight(stack.M) # with the the updated version.
-            else:
-                assert(False)
-            # OPTIONAL CODE BELOW AUTOMATICALLY INVOKES self.PopStack() WHEN
-            # THE stacks[-1].stack IS EMPTY.  PROBABLY DOES NOT WORK.  IGNORE
-            #    if (not self.error_if_substack_empty):
-            #        if right_not_left:
-            #            assert(len(self.stacks) > 0)
-            #            self.PopStack()
-            #        else:
-            #            assert(False)
-            #    else:
-            #        empty_stack_error = True
-
-        else:
-            stack = self.stack_lookup[which_stack]
-            if len(stack) > 1:
-                if right_not_left:
-                    stack.PopRight()
-                else:
-                    stack.PopLeft()
-                self._Update()
-            else:
-                assert(False)
-                #empty_stack_error = True
-
-    def PopRight(self, which_stack=None):
-        self.Pop(which_stack, right_not_left=True)
-
-    def PopLeft(self, which_stack=None):
-        self.Pop(which_stack, right_not_left=True)
-
-
-
-
-
-
-import math
-
-
-def ScaleMat(dest, scale):
-    for i in range(0, len(dest)):
-        for j in range(0, len(dest[i])):
-            dest[i][j] = 0.0
-    if ((type(scale) is float) or (type(scale) is int)):
-        for i in range(0, len(dest)):
-            dest[i][i] = scale
-    else:
-        for i in range(0, len(dest)):
-            dest[i][i] = scale[i]
-
-
-def RotMatAXYZ(dest, angle, axis_x, axis_y, axis_z):
-
-    r = math.sqrt(axis_x*axis_x + axis_y*axis_y + axis_z*axis_z)
-
-    X = 1.0
-    Y = 0.0
-    Z = 0.0
-    if r > 0.0:  # check for non-sensical input
-        X = axis_x / r
-        Y = axis_y / r
-        Z = axis_z / r
-    else:
-        angle = 0.0
-
-    #angle *= math.pi/180.0 # "angle" is assumed to be in degrees
-    #    on second thought, let the caller worry about angle units.
-    c = math.cos(angle)
-    s = math.sin(angle)
-
-    dest[0][0] = X*X*(1-c)  +   c
-    dest[1][1] = Y*Y*(1-c)  +   c
-    dest[2][2] = Z*Z*(1-c)  +   c
-
-    dest[0][1] = X*Y*(1-c)  -  Z*s
-    dest[0][2] = X*Z*(1-c)  +  Y*s
-
-    dest[1][0] = Y*X*(1-c)  +  Z*s
-    dest[2][0] = Z*X*(1-c)  -  Y*s
-
-    dest[1][2] = Y*Z*(1-c)  -  X*s
-    dest[2][1] = Z*Y*(1-c)  +  X*s
-
-    #   formula from these sources:
-    # http://inside.mines.edu/~gmurray/ArbitraryAxisRotation/
-    # also check
-    # http://www.manpagez.com/man/3/glRotate/
-    #   some pdb test commands:
-    # from lttree_matrixstack import *
-    # r = [[1.0,0.0,0.0], [0.0,1.0,0.0], [0.0,0.0,1.0]]
-    # RotMatAXYZ(r, 90.0, 0.0, 0.0, 1.0)
-
-def CrossProd(dest, A, B):
-    dest[0] = (A[1]*B[2] - B[1]*A[2])
-    dest[1] = (A[2]*B[0] - B[2]*A[0])
-    dest[2] = (A[0]*B[1] - B[0]*A[1])
-
-def DotProd(A, B):
-    c = 0.0
-    for d in range(0, len(A)):
-        c += A[d]*B[d]
-    return c
-
-def Length(A):
-    L = 0.0
-    for x in A:
-        L += x*x
-    return math.sqrt(L)
-
-def Normalize(dest, source):
-    assert(len(dest) == len(source))
-    L = Length(source)
-    for d in range(0, len(source)):
-        dest[d] = source[d] / L
-
-def RotMatXYZXYZ(dest, 
-                 xold, yold, zold,
-                 xnew, ynew, znew):
-    A = [xold, yold, zold]
-    B = [xnew, ynew, znew]
-    axis = [0.0, 0.0, 0.0]
-    CrossProd(axis, A, B)
-    La = Length(A)
-    Lb = Length(B)
-    Lc = Length(axis)
-    sinAng = Lc / (La*Lb)
-    cosAng = DotProd(A,B) / (La*Lb)
-    if Lc > 0.0:
-        Normalize(axis, axis)
-        angle = math.atan2(sinAng, cosAng)
-    else:
-        axis = [1.0, 0.0, 0.0]
-        angle = 0.0
-    RotMatAXYZ(dest, angle, axis[0], axis[1], axis[2])
diff --git a/tools/moltemplate/src/ttree_render.py b/tools/moltemplate/src/ttree_render.py
deleted file mode 100755
index 48ea7af043..0000000000
--- a/tools/moltemplate/src/ttree_render.py
+++ /dev/null
@@ -1,115 +0,0 @@
-#!/usr/bin/env python
-
-man_page_text = """
-Usage (example):
-
-ttree_render.py ttree_assignments.txt < file.template > file.rendered
-
-The argument (ttree_assignments.txt) should be a 2-column file containing
-ttree-style variables (1st column), and their values (bindings, 2nd column).
-
-This program reads a text file containing ttree-style variables,
-substitutes the corresponding values stored in ttree_assignments.txt,
-and prints out the new (rendered) text to the standard-out.
-
-"""
-
-
-import sys
-from ttree_lex import *
-from ttree import *
-import gc
-
-
-g_filename    = __file__.split('/')[-1]
-g_module_name  = g_filename
-if g_filename.rfind('.py') != -1:
-    g_module_name = g_filename[:g_filename.rfind('.py')]
-g_date_str     = '2012-9-06'
-g_version_str  = '0.1'
-g_program_name = g_filename
-#sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+' ')
-
-
-
-try:
-
-    if (len(sys.argv) != 2):
-        raise InputError('Error running  \"'+g_program_name+'\"\n'
-                         ' Typical usage:\n'
-                         ' ttree_render.py ttree_assignments.txt < file.template > file.rendered\n'
-                         '\n'
-                         '   Missing argument.\n'
-                         '   Expected the name of a 2-column file containing\n'
-                         '   variable names and their bindings (values).\n'
-                         '   (This is likely a programmer error.\n'
-                         '    This script was not intended to be run by end users.)\n')
-
-    bindings_filename = sys.argv[1]
-    f = open(bindings_filename)
-    assignments = {}
-
-    #BasicUIReadBindingsStream(assignments, f, bindings_filename)
-
-    # The line above is robust but it uses far too much memory.
-    # This for loop below works for most cases.
-    for line in f:
-        #tokens = lines.strip().split()
-        tokens = SplitQuotedString(line.strip()) # like split but handles quotes
-        if len(tokens) < 2:
-            continue
-        assignments[tokens[0]] = tokens[1]
-
-    f.close()
-    gc.collect()
-
-    lex = TemplateLexer(sys.stdin, '__standard_input_for_ttree_render__')
-    lex.var_delim = '$@'
-
-    text_block_list = lex.ReadTemplate(simplify_output=True)
-
-    output = []
-
-    for entry in text_block_list:
-        assert(isinstance(entry, str))
-
-        if ((len(entry) > 1) and (entry[0] in lex.var_delim)):
-            if '.' in entry:
-                ic = entry.find('.')
-                var_name = entry[:ic]
-                var_suffix = entry[ic:]
-            else:
-                var_name = entry
-                var_suffix = ''
-
-            var_name = entry
-            if var_name not in assignments:
-                raise(InputError('Error('+g_program_name+')'
-                                 #' at '+ErrorLeader(var_ref.src_loc.infile,
-                                 #                  var_ref.src_loc.lineno)+
-                                 ' unknown variable:\n'
-                                 '         \"'+var_name+'\"\n'))
-            else:
-                var_value = assignments[var_name]
-
-            format_fname, args = ExtractFormattingCommands(var_suffix)
-            if format_fname == 'ljust':
-                if len(args) == 1:
-                    var_value = var_value.ljust(int(args[0]))
-                else:
-                    var_value = var_value.ljust(int(args[0]), args[1])
-            elif format_fname == 'rjust':
-                if len(args) == 1:
-                    var_value = var_value.rjust(int(args[0]))
-                else:
-                    var_value = var_value.rjust(int(args[0]), args[1])
-            output.append(var_value)
-        else:
-            output += entry
-
-    sys.stdout.write(''.join(output))
-
-
-except (ValueError, InputError) as err:
-    sys.stderr.write('\n'+str(err)+'\n')
-    sys.exit(-1)
-- 
GitLab


From d510bb54ef32a5ab11412c8c5d341c1b2273d162 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 9 Jan 2015 17:04:59 +0000
Subject: [PATCH 087/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12924
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 tools/moltemplate/LICENSE.TXT                 |    28 +
 tools/moltemplate/README.TXT                  |    61 +
 tools/moltemplate/common/amber/README.TXT     |    74 +
 .../moltemplate/common/amber/amberparm2lt.sh  |   203 +
 .../common/amber/amberparm_angle_to_lt.py     |    50 +
 .../common/amber/amberparm_bond_to_lt.py      |    47 +
 .../common/amber/amberparm_dihedral_to_lt.py  |   157 +
 .../common/amber/amberparm_improper_to_lt.py  |    90 +
 .../common/amber/amberparm_mass_to_lt.py      |    19 +
 .../common/amber/amberparm_pair_to_lt.py      |    57 +
 tools/moltemplate/common/gaff.lt              | 11782 ++++++
 tools/moltemplate/common/graphene.lt          |    52 +
 tools/moltemplate/common/graphite.lt          |    61 +
 .../common/images/graphene_unit_cell.jpg      |   Bin 0 -> 13144 bytes
 .../common/images/ice_rect8_unitcell.png      |   Bin 0 -> 21951 bytes
 .../common/images/spce_ball_and_stick.jpg     |   Bin 0 -> 5644 bytes
 tools/moltemplate/common/oplsaa/AUTHOR.TXT    |     3 +
 tools/moltemplate/common/oplsaa/README.TXT    |   125 +
 tools/moltemplate/common/spce.lt              |    52 +
 tools/moltemplate/common/spce_ice_rect16.lt   |    81 +
 tools/moltemplate/common/spce_ice_rect32.lt   |   129 +
 tools/moltemplate/common/spce_ice_rect8.lt    |    57 +
 tools/moltemplate/common/tip3p_1983.lt        |   119 +
 tools/moltemplate/common/tip3p_1983_charmm.lt |   119 +
 tools/moltemplate/common/tip3p_2004.lt        |   107 +
 tools/moltemplate/common/trappe1998.lt        |    53 +
 tools/moltemplate/common/watmw.lt             |    54 +
 tools/moltemplate/examples/README.TXT         |    24 +
 .../force_field_AMBER/WARNING.TXT             |    54 +
 .../force_field_AMBER/benzene/README.TXT      |    24 +
 .../force_field_AMBER/benzene/README_run.sh   |    39 +
 .../force_field_AMBER/benzene/README_setup.sh |    29 +
 .../benzene/README_visualize.txt              |    87 +
 .../benzene/moltemplate_files/benzene.lt      |    49 +
 .../benzene/moltemplate_files/system.lt       |    14 +
 .../README_remove_irrelevant_info.sh          |    52 +
 .../force_field_AMBER/benzene/run.in.npt      |    72 +
 .../force_field_AMBER/benzene/run.in.nvt      |    51 +
 .../ethylene+benzene/README.TXT               |    24 +
 .../ethylene+benzene/README_run.sh            |    39 +
 .../ethylene+benzene/README_setup.sh          |    36 +
 .../ethylene+benzene/README_visualize.txt     |    87 +
 .../ethylene+benzene/images/benzene.jpg       |   Bin 0 -> 15032 bytes
 .../ethylene+benzene_box80x80x80_LR.jpg       |   Bin 0 -> 130048 bytes
 .../ethylene+benzene/images/ethylene.jpg      |   Bin 0 -> 11657 bytes
 .../moltemplate_files/benzene.lt              |    47 +
 .../oplsaa_subset.prm                         |    94 +
 .../moltemplate_files/ethylene.lt             |    38 +
 .../moltemplate_files/system.lt               |    29 +
 .../README_remove_irrelevant_info.sh          |    52 +
 .../ethylene+benzene/run.in.npt               |    53 +
 .../ethylene+benzene/run.in.nvt               |    46 +
 .../force_field_AMBER/hexadecane/README.TXT   |    44 +
 .../hexadecane/README_run.sh                  |    39 +
 .../hexadecane/README_setup.sh                |    36 +
 .../hexadecane/README_visualize.txt           |    87 +
 .../force_field_AMBER/hexadecane/WARNING.TXT  |    16 +
 .../images/hexadecane_12x12x2_t=0_LR.jpg      |   Bin 0 -> 27017 bytes
 .../hexadecane_12x12x2_t=10ps_npt_LR.jpg      |   Bin 0 -> 36181 bytes
 .../hexadecane/images/hexadecane_LR.jpg       |   Bin 0 -> 5237 bytes
 .../hexadecane/moltemplate_files/ch2group.lt  |    59 +
 .../hexadecane/moltemplate_files/ch3group.lt  |    65 +
 .../moltemplate_files/hexadecane.lt           |    89 +
 .../hexadecane/moltemplate_files/system.lt    |    18 +
 .../README_remove_irrelevant_info.sh          |    52 +
 .../force_field_AMBER/hexadecane/run.in.npt   |    86 +
 .../force_field_AMBER/hexadecane/run.in.nvt   |    43 +
 .../waterTIP3P+isobutane/README.TXT           |    51 +
 .../waterTIP3P+isobutane/README_run.sh        |    39 +
 .../waterTIP3P+isobutane/README_setup.sh      |    35 +
 .../waterTIP3P+isobutane/README_visualize.txt |    87 +
 .../waterTIP3P+isobutane/images/isobutane.jpg |   Bin 0 -> 24301 bytes
 .../images/water+isobutane_t=0_LR.jpg         |   Bin 0 -> 104035 bytes
 .../images/water+isobutane_t=840ps_LR.jpg     |   Bin 0 -> 73375 bytes
 .../waterTIP3P+isobutane/images/water.jpg     |   Bin 0 -> 10076 bytes
 .../moltemplate_files/isobutane.lt            |    56 +
 .../moltemplate_files/system.lt               |    32 +
 .../README_remove_irrelevant_info.sh          |    52 +
 .../waterTIP3P+isobutane/run.in.npt           |    44 +
 .../waterTIP3P+isobutane/run.in.nvt           |    52 +
 .../force_field_OPLSAA/WARNING.TXT            |    29 +
 .../alkane_chain_single/README.TXT            |    80 +
 .../alkane_chain_single/README_run.sh         |    39 +
 .../alkane_chain_single/README_setup.sh       |    36 +
 .../alkane_chain_single/README_visualize.txt  |    87 +
 .../alkane_chain_single/images/ch2_ry90.jpg   |   Bin 0 -> 4680 bytes
 .../alkane_chain_single/images/ch3_ry60.jpg   |   Bin 0 -> 6951 bytes
 .../alkane_chain_single/images/t=0.jpg        |   Bin 0 -> 51583 bytes
 .../alkane_chain_single/images/t=1ns.jpg      |   Bin 0 -> 60111 bytes
 .../moltemplate_files/alkane50.lt             |   138 +
 .../moltemplate_files/ch2group.lt             |    55 +
 .../moltemplate_files/ch3group.lt             |    58 +
 .../oplsaa_lt_generator/AUTHOR.TXT            |     3 +
 .../oplsaa_lt_generator/README.TXT            |   109 +
 .../oplsaa_lt_generator/oplsaa_moltemplate.py |   408 +
 .../oplsaa_lt_generator/oplsaa_subset.prm     |   146 +
 .../moltemplate_files/system.lt               |    31 +
 .../alkane_chain_single/run.in.min            |    40 +
 .../alkane_chain_single/run.in.nvt            |    38 +
 .../ethylene+benzene/README.TXT               |    13 +
 .../ethylene+benzene/README_run.sh            |    39 +
 .../ethylene+benzene/README_setup.sh          |    34 +
 .../ethylene+benzene/README_visualize.txt     |    87 +
 .../ethylene+benzene/images/benzene.jpg       |   Bin 0 -> 15032 bytes
 .../ethylene+benzene_box80x80x80_LR.jpg       |   Bin 0 -> 130048 bytes
 .../ethylene+benzene/images/ethylene.jpg      |   Bin 0 -> 11657 bytes
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diff --git a/tools/moltemplate/LICENSE.TXT b/tools/moltemplate/LICENSE.TXT
new file mode 100644
index 0000000000..73eec32380
--- /dev/null
+++ b/tools/moltemplate/LICENSE.TXT
@@ -0,0 +1,28 @@
+
+Author: Andrew Jewett, Shea Group, http://www.chem.ucsb.edu/~sheagroup/
+Copyright (c) 2014, Regents of the University of California
+All rights reserved.
+Redistribution and use in source and binary forms, with or without 
+modification, are permitted provided that the following conditions are met:
+
+  * Redistributions of source code must retain the above copyright notice, 
+    this list of conditions and the following disclaimer.
+  * Redistributions in binary form must reproduce the above copyright notice, 
+    this list of conditions and the following disclaimer in the documentation 
+    and/or other materials provided with the distribution.
+  * Neither the name of the University of California, Santa Barbara nor the 
+    names of its contributors may be used to endorse or promote products 
+    derived from this software without specific prior written permission.
+
+THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" 
+AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE 
+IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE 
+ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE 
+LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR 
+CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF 
+SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS 
+INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN 
+CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) 
+ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF 
+THE POSSIBILITY OF SUCH DAMAGE.
+
diff --git a/tools/moltemplate/README.TXT b/tools/moltemplate/README.TXT
new file mode 100644
index 0000000000..773464d01b
--- /dev/null
+++ b/tools/moltemplate/README.TXT
@@ -0,0 +1,61 @@
+   --  Description:  --
+
+Moltemplate is a cross-platform text-based molecule builder for LAMMPS. 
+
+   --  Typical usage:  --
+
+moltemplate.sh [-atomstyle style] [-pdb/-xyz coord_file] [-vmd]  system.lt
+
+   --  Web page:  --
+
+Documentation, examples, and supporting code can be downloaded at:
+
+    http://www.moltemplate.org
+The most up-to-date version of moltemplate can be downloaded here.
+(After download, you can unpack the archive using:
+    tar xzf moltemplate_2012-3-31.tar.gz
+The date will vary from version to version.)
+
+----------------------------------------------------
+----------  INSTALLATION INSTRUCTIONS:  ------------
+----------------------------------------------------
+
+This directory should contain two folders:
+    src/       <-- location of all python and bash scripts
+    common/    <-- location of shared force fields and molecules 
+
+The ``moltemplate.sh'' script and the python scripts that it invokes are 
+located in the ``src/'' subdirectory.  You should update your PATH environment 
+variable to include this directory.  
+
+If you do not know what a PATH environment variable is, read:
+    http://www.linfo.org/path_env_var.html
+(I receive this question often.)
+
+It is also a good idea to set your MOLTEMPLATE_PATH environment variable to 
+point to the ``common/'' subdirectory.
+(Force fields and commonly used molecules will eventually be located here.)
+
+   --  Installation example ---
+
+Suppose the directory with this README.TXT file is located at ~/moltemplate.
+
+If you use the bash shell, typically you would edit your 
+~/.profile, ~/.bash_profile or ~/.bashrc files to contain the following lines:
+    export PATH="$PATH:$HOME/moltemplate/src"
+    export MOLTEMPLATE_PATH="$HOME/moltemplate/common"
+If you use the tcsh shell, typically you would edit your 
+~/.login, ~/.cshrc, or ~/.tcshrc files to contain the following lines:
+    setenv PATH "$PATH:$HOME/moltemplate/src"
+    setenv MOLTEMPLATE_PATH "$HOME/moltemplate/common"
+
+   --  Requirements:  --
+
+Moltemplate requires the Bourne-shell, and a recent version of python 
+(2.7, 3.0 or higher), and can run on OS X, linux, or windows (if a 
+suitable shell environment has been installed).
+
+   --  License:  --
+
+Moltemplate is available under the terms of the open-source 3-clause BSD 
+license.  (See LICENSE.TXT.)
diff --git a/tools/moltemplate/common/amber/README.TXT b/tools/moltemplate/common/amber/README.TXT
new file mode 100644
index 0000000000..20b4d7ed2d
--- /dev/null
+++ b/tools/moltemplate/common/amber/README.TXT
@@ -0,0 +1,74 @@
+This directory contains scripts used for converting AMBER parameter files
+into moltemplate (.LT) format.  When a newer version of the AMBER parameters
+is eventually published, you can use these scripts to convert the new files
+again.  (Some tinkering may be necessary.)
+
+The main bash script is a wrapper which simply splits up the parameter (".dat")
+file into fragments which (it thinks) correspond to the mass, pair, bond,
+angle, dihedral, and improper section of the original .dat file.
+(However sometimes it gets this wrong and you have to split it up manually!)
+
+Then this bash script invokes the relevant python script to convert 
+each section into .LT format:
+amberparm_to_mass.py
+amberparm_to_pair.py
+amberparm_to_bond.py
+amberparm_to_angle.py
+amberparm_to_dihedral.py
+amberparm_to_improper.py
+In case this goes wrong, you may have to run these scripts manaully.
+
+
+Find out how to run this bash script by invoking it without any arguments:
+
+./amberparm2lt.sh
+
+------------ IMPORTANT ------------
+
+BEFORE YOU RUN THIS SCRIPT, BE SURE TO CHANGE THE ORDER OF THE IMPROPER DIHEDRAL
+PARAMETERS SO THAT THE "SPECIFIC" IMPROPER DIHEDRALS APPEAR LAST, AND THE
+"GENERIC" IMPROPER DIHEDRALS APPEAR FIRST.
+
+For example replace these two lines: 
+
+X -o -c -o          1.1          180.          2.           JCC,7,(1986),230
+X -X -c -o          10.5         180.          2.           JCC,7,(1986),230
+
+with these two lines:
+
+X -X -c -o          10.5         180.          2.           JCC,7,(1986),230
+X -o -c -o          1.1          180.          2.           JCC,7,(1986),230
+
+Why:
+This is the order that moltemplate expects: generic first. specific last.
+So far only the improper dihedral parameters in the gaff.dat file seem
+to violate this order.  The bonds, angles and dihedrals seem to obey this,
+but check to make sure.
+
+
+There is a discussion of these parameters here:
+http://structbio.vanderbilt.edu/archives/amber-archive/2005/3444.php
+
+excerpt:
+
+> > In the parm99 file (for example), sometimes the wild-card is used, as it
+> > is done in the following example:
+> >
+> > X -X -C -O 10.5 180. 2. JCC,7,(1986),230
+> >
+> > The first example is the specific case while the second one is the generic
+> > case. In page # 257 of the AMBER Manual, it is talking about Dihedral
+> > Angle, and how these dihedral parameters are used to calculate the
+> > energies. I am wondering what the difference between generic and specific
+> > case is for improper torsions.
+>
+> "specific" torsions are search for first, and used if a match is found. If
+> no match is found, then a search is made to see if a "generic" (aka wild-card)
+> torsion with match. 
+> ...good luck...dac 
+
+Good luck
+
+-Andrew
+2014-4-19
+
diff --git a/tools/moltemplate/common/amber/amberparm2lt.sh b/tools/moltemplate/common/amber/amberparm2lt.sh
new file mode 100755
index 0000000000..7ef489d5f0
--- /dev/null
+++ b/tools/moltemplate/common/amber/amberparm2lt.sh
@@ -0,0 +1,203 @@
+#!/bin/sh
+
+SYNTAX_MSG=$(cat <<EOF
+Typical Usage:
+
+amberparm2lt.sh gaff.dat GAFF > gaff.lt
+
+  You can also try:
+amberparm2lt.sh parm94.dat "AMBERFF94 inherits GAFF" > amberff94.lt
+  (However, this later usage may not work.
+  You may need to manually split the .dat file and run these scripts instead:
+  amberparm_pair_to_lt.py, amberparm_bond_to_lt.py, amberparm_angle_to_lt.py...)
+  Be sure that all of these .py files are in your PATH as well.)
+
+EOF
+)
+
+if [ "$#" != "2" ]; then
+    echo "${SYNTAX_MSG}" >&2
+    echo "" >&2
+    echo "Error: This script requires two arguments," >&2
+    echo "       1) the name of the amber parm file to be converted (eg \"gaff.dat\")" >&2
+    echo "       2) the name of the moltemplate object to be created (eg \"GAFF\")" >&2
+    echo "          (This may include the \"inherits\" keyword and parent classes.)" >&2
+    exit 1
+fi
+
+MOLTEMPLATE_USAGE_MSG=$(cat <<EOF
+#    Background information and usage explanation:
+# This file contanis a list of atom types and rules for generating bonded
+# interactions between these atoms (hopefully) according to AMBER conventions.
+# By using the atom types shown below in your own molecules, bonds and angular 
+# interactions will be automatically generated.
+# AMBER (GAFF) force-field parameters will also be assigned to each angle
+# interaction (according to these atom types).
+# One way to apply the GAFF force field to a particular type of molecule, is
+# to use the "inherits" keyword when you define that molecule.  For example:
+# import("gaff.lt")
+# MoleculeType inherits GAFF {
+#   write_once("Data Atoms") {
+#     \$atom:C1 \$mol:... @atom:cx 0.0 4.183 3.194 13.285
+#     \$atom:C2 \$mol:... @atom:cx 0.0 4.291 4.618 13.382
+#        :       :         :
+#   }
+# }
+#(See "Inheritance" and "short names vs. full names" in the moltemplate manual.)
+EOF
+)
+# (Note that the full name of the atom type in this example is "@atom:/GAFF/cx"
+#  You can always refer to atom types this way as well.  Using "inherits GAFF"
+#  allows you to use more conventient "@atom:cx" shorthand notation instead.)
+
+echo "####################################################################"
+echo "# To use this, LAMMPS currently must be compiled with the USER-MISC package."
+echo "# (Type \"make yes-user-misc\" into the shell before compiling LAMMPS.)"
+echo "####################################################################"
+echo "#    This moltemplate (LT) file was generated automatically using"
+echo "# amberparm2lt.sh $1 $2"
+echo "####################################################################"
+echo "$MOLTEMPLATE_USAGE_MSG"
+echo "####################################################################"
+echo "#    Moltemplate can not assign atom charge.  You must assign atomic"
+echo "# charges yourself.  (Moltemplate is only a simple text manipulation tool.)"
+echo "####################################################################"
+echo ""
+echo ""
+
+
+if ! which ./amberparm_mass_to_lt.py > /dev/null; then
+    echo "\nError: \"amberparm_mass_to_lt.py\" not found.\n" >&2
+    echo "       (Try running this script from the directory containing amberparm2lt.sh)" >&2
+    exit 2
+fi
+if ! which ./amberparm_pair_to_lt.py > /dev/null; then
+    echo "\nError: \"amberparm_pair_to_lt.py\" not found.\n" >&2
+    echo "       (Try running this script from the directory containing amberparm2lt.sh)" >&2
+    exit 2
+fi
+if ! which ./amberparm_bond_to_lt.py > /dev/null; then
+    echo "\nError: \"amberparm_bond_to_lt.py\" not found.\n" >&2
+    echo "       (Try running this script from the directory containing amberparm2lt.sh)" >&2
+    exit 2
+fi
+if ! which ./amberparm_angle_to_lt.py > /dev/null; then
+    echo "\nError: \"amberparm_angle_to_lt.py\" not found.\n" >&2
+    echo "       (Try running this script from the directory containing amberparm2lt.sh)" >&2
+    exit 2
+fi
+if ! which ./amberparm_dihedral_to_lt.py > /dev/null; then
+    echo "\nError: \"amberparm_dihedral_to_lt.py\" not found.\n" >&2
+    echo "       (Try running this script from the directory containing amberparm2lt.sh)" >&2
+    exit 2
+fi
+if ! which ./amberparm_improper_to_lt.py > /dev/null; then
+    echo "\nError: \"amberparm_improper_to_lt.py\" not found. (Update your PATH?)\n" >&2
+    echo "       (Try running this script from the directory containing amberparm2lt.sh)" >&2
+    exit 2
+fi
+
+
+#PARM_FILE='gaff.dat'
+PARM_FILE=$1
+
+# sections are separated by blank lines
+# some sections have comment lines at the beginning
+
+# The 1st section is the mass (note: skip the first line)
+tail -n +2 < "$PARM_FILE" | \
+    awk -v n=1 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \
+    > "${PARM_FILE}.mass"
+
+# The 2nd section has the list of 2-body bond force-field params
+awk -v n=2 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \
+    < "$PARM_FILE" \
+    | tail -n +2 \
+    > "${PARM_FILE}.bond"
+
+# The 3rd section has the list of 3-body angle force-field params
+awk -v n=3 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \
+    < "$PARM_FILE" \
+    > "${PARM_FILE}.angle"
+
+# The 4th section has the list of 4-body dihedral force-field params
+awk -v n=4 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \
+    < "$PARM_FILE" \
+    > "${PARM_FILE}.dihedral"
+
+# The 5th section has the list of 4-body improper force-field params
+awk -v n=5 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \
+    < "$PARM_FILE" \
+    > "${PARM_FILE}.improper"
+
+# The 6th section has the hbond-parameters (no-longer used.  ignore)
+awk -v n=6 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \
+    < "$PARM_FILE" \
+    > "${PARM_FILE}.hbond"
+
+# The 7th "section" is just a blank line.  (skip that)
+
+# The 8th section has the list of non-bonded ("pair") force-field parameters
+awk -v n=8 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \
+    < "$PARM_FILE" \
+    | tail -n +2 \
+    > "${PARM_FILE}.pair"
+
+
+./amberparm_mass_to_lt.py < "${PARM_FILE}.mass" > "${PARM_FILE}.mass.lt"
+./amberparm_pair_to_lt.py < "${PARM_FILE}.pair" > "${PARM_FILE}.pair.lt"
+./amberparm_bond_to_lt.py < "${PARM_FILE}.bond" > "${PARM_FILE}.bond.lt"
+./amberparm_angle_to_lt.py < "${PARM_FILE}.angle" > "${PARM_FILE}.angle.lt"
+./amberparm_dihedral_to_lt.py \
+     < "${PARM_FILE}.dihedral" > "${PARM_FILE}.dihedral.lt"
+./amberparm_improper_to_lt.py \
+     < "${PARM_FILE}.improper" > "${PARM_FILE}.improper.lt"
+
+echo "$2 {"
+echo ""
+echo "  # ----------------------------------------------------------------------"
+#echo "  # This file was automatically generated by \"common/amber/amberparm2lt.sh\""
+echo "  # The basic atom nomenclature and conventions are explained here:"
+echo "  #   http://ambermd.org/antechamber/gaff.pdf"
+echo "  # For reference, the original gaff.dat file and format documenation are here:"
+echo "  #   http://ambermd.org/AmberTools-get.html"
+echo "  #   http://ambermd.org/formats.html#parm.dat"
+echo "  # ----------------------------------------------------------------------"
+echo ""
+
+cat "$PARM_FILE.mass.lt" \
+    "$PARM_FILE.pair.lt" \
+    "$PARM_FILE.bond.lt" \
+    "$PARM_FILE.angle.lt" \
+    "$PARM_FILE.dihedral.lt" \
+    "$PARM_FILE.improper.lt"
+
+AMBER_STYLES_INIT=$(cat <<EOF
+
+  write_once("In Init") {
+    # Default styles and settings for AMBER based force-fields:
+    units           real
+    atom_style      full
+    bond_style      hybrid harmonic
+    angle_style     hybrid harmonic
+    dihedral_style  hybrid fourier
+    improper_style  hybrid cvff
+    pair_style      hybrid lj/charmm/coul/long 9.0 10.0 10.0
+    kspace_style    pppm 0.0001
+
+    # NOTE: If you do not want to use long-range coulombic forces,
+    #       comment out the two lines above and uncomment this line:
+    # pair_style      hybrid lj/charmm/coul/charmm 9.0 10.0
+
+    pair_modify     mix arithmetic
+    special_bonds   amber
+  }
+EOF
+)
+
+echo "$AMBER_STYLES_INIT"
+echo ""
+echo "}"
+echo ""
+echo ""
+
diff --git a/tools/moltemplate/common/amber/amberparm_angle_to_lt.py b/tools/moltemplate/common/amber/amberparm_angle_to_lt.py
new file mode 100755
index 0000000000..6072afe62e
--- /dev/null
+++ b/tools/moltemplate/common/amber/amberparm_angle_to_lt.py
@@ -0,0 +1,50 @@
+#!/usr/bin/env python
+
+import sys
+
+lines_gaff = sys.stdin.readlines()
+angle_style_name = 'harmonic'
+
+sys.stdout.write('  write_once("In Settings") {\n')
+
+for i in range(0, len(lines_gaff)):
+    line = lines_gaff[i]
+    atypes = line[:8].split('-')
+    atype1 = atypes[0].strip()
+    atype2 = atypes[1].strip()
+    atype3 = atypes[2].strip()
+    at1 = atype1.replace('X','*')
+    at2 = atype2.replace('X','*')
+    at3 = atype3.replace('X','*')
+    angletype = '@angle:'+atype1+'-'+atype2+'-'+atype3
+
+    tokens= line[8:].split()
+    keq = tokens[0]
+    req = tokens[1]
+    comments=' '.join(tokens[2:])
+    sys.stdout.write('    angle_coeff '+angletype+' '+angle_style_name+' '+keq+' '+req+'   # '+comments+'\n')
+
+sys.stdout.write('  } # (end of angle_coeffs)\n')
+sys.stdout.write('\n')
+sys.stdout.write('  write_once("Data Angles By Type") {\n')
+
+for i in range(0, len(lines_gaff)):
+    line = lines_gaff[i]
+    atypes = line[:8].split('-')
+    atype1 = atypes[0].strip()
+    atype2 = atypes[1].strip()
+    atype3 = atypes[2].strip()
+    at1 = atype1.replace('X','*')
+    at2 = atype2.replace('X','*')
+    at3 = atype3.replace('X','*')
+    angletype = '@angle:'+atype1+'-'+atype2+'-'+atype3
+
+    #tokens= line[8:].split()
+    #keq = tokens[0]
+    #req = tokens[1]
+    #comments=' '.join(tokens[2:])
+    sys.stdout.write('    '+angletype+' @atom:'+at1+' @atom:'+at2+' @atom:'+at3+'\n')
+
+sys.stdout.write('  } # (end of Angles By Type)\n')
+sys.stdout.write('\n')
+
diff --git a/tools/moltemplate/common/amber/amberparm_bond_to_lt.py b/tools/moltemplate/common/amber/amberparm_bond_to_lt.py
new file mode 100755
index 0000000000..eabae17b5d
--- /dev/null
+++ b/tools/moltemplate/common/amber/amberparm_bond_to_lt.py
@@ -0,0 +1,47 @@
+#!/usr/bin/env python
+
+import sys
+
+lines_gaff = sys.stdin.readlines()
+bond_style_name = 'harmonic'
+
+sys.stdout.write('  write_once("In Settings") {\n')
+
+for i in range(0, len(lines_gaff)):
+    line = lines_gaff[i]
+    tokens= line.split()
+    atypes = line[:6].split('-')
+    atype1 = atypes[0].strip()
+    atype2 = atypes[1].strip()
+    at1 = atype1.replace('X','*')
+    at2 = atype2.replace('X','*')
+    bondtype = '@bond:'+atype1+'-'+atype2
+
+    tokens= line[5:].split()
+    keq = tokens[0]
+    req = tokens[1]
+    comments=' '.join(tokens[2:])
+    sys.stdout.write('    bond_coeff '+bondtype+' '+bond_style_name+' '+keq+' '+req+'   # '+comments+'\n')
+
+sys.stdout.write('  } # (end of bond_coeffs)\n')
+sys.stdout.write('\n')
+sys.stdout.write('  write_once("Data Bonds By Type") {\n')
+
+for i in range(0, len(lines_gaff)):
+    line = lines_gaff[i]
+    atypes = line[:6].split('-')
+    atype1 = atypes[0].strip()
+    atype2 = atypes[1].strip()
+    at1 = atype1.replace('X','*')
+    at2 = atype2.replace('X','*')
+    bondtype = '@bond:'+atype1+'-'+atype2
+
+    #tokens= line[5:].split()
+    #keq = tokens[0]
+    #req = tokens[1]
+    #comments=' '.join(tokens[2:])
+    sys.stdout.write('    '+bondtype+' @atom:'+at1+' @atom:'+at2+'\n')
+
+sys.stdout.write('  } # (end of Bonds By Type)\n')
+sys.stdout.write('\n')
+
diff --git a/tools/moltemplate/common/amber/amberparm_dihedral_to_lt.py b/tools/moltemplate/common/amber/amberparm_dihedral_to_lt.py
new file mode 100755
index 0000000000..2e3b306e63
--- /dev/null
+++ b/tools/moltemplate/common/amber/amberparm_dihedral_to_lt.py
@@ -0,0 +1,157 @@
+#!/usr/bin/env python
+
+# SOME UGLY CODE HERE
+
+import sys
+
+lines_gaff = sys.stdin.readlines()
+dihedral_style_name = 'fourier'
+in_dihedral_coeffs = []
+
+
+for i in range(0, len(lines_gaff)):
+    line = lines_gaff[i]
+    atypes = line[:11].split('-')
+    atype1 = atypes[0].strip()
+    atype2 = atypes[1].strip()
+    atype3 = atypes[2].strip()
+    atype4 = atypes[3].strip()
+    at1 = atype1.replace('X','*')
+    at2 = atype2.replace('X','*')
+    at3 = atype3.replace('X','*')
+    at4 = atype4.replace('X','*')
+    dihedraltype = '@dihedral:'+atype1+'-'+atype2+'-'+atype3+'-'+atype4
+
+    tokens= line[11:].split()
+    npth = float(tokens[0])
+    Kn = float(tokens[1])
+    Kn /= npth  # The coeff for each fourier term is Kn/npth
+                # ...I THINK (?).  (Very confusing.  See documentation below...)
+    dn = float(tokens[2])
+    n = int(float(tokens[3]))
+    comments='   # '+(' '.join(tokens[4:]))
+    in_dihedral_coeffs.append([dihedraltype, Kn, n, dn, comments])
+    #print(Kn, n, dn)
+
+#for entry in in_dihedral_coeffs:
+#    print(entry)
+#exit()
+
+
+# ---- processing dihedral fourier series ----
+# ---- (negative "n" values means the 
+# ---- Fourier series is not yet complete.
+    
+i = 0
+while i < len(in_dihedral_coeffs):
+    type_str = in_dihedral_coeffs[i][0]
+    Kn = in_dihedral_coeffs[i][1]
+    n = in_dihedral_coeffs[i][2]
+    dn = in_dihedral_coeffs[i][3]
+
+    #if (i>0):
+    #    sys.stderr.write('prev_n='+str(in_dihedral_coeffs[i-1][-3])+'\n')
+    #sys.stderr.write('n='+str(n)+'\n')
+
+    if ((i>0) and (in_dihedral_coeffs[i-1][-3] < 0)):
+
+        #sys.stdout.write('interaction_before_append: '+str(in_dihedral_coeffs[i-1])+'\n')
+        assert(in_dihedral_coeffs[i-1][0] == in_dihedral_coeffs[i][0])
+        in_dihedral_coeffs[i-1][-3] = -in_dihedral_coeffs[i-1][-3]
+        comments = in_dihedral_coeffs[i-1][-1] 
+        in_dihedral_coeffs[i-1][-1] = Kn
+        in_dihedral_coeffs[i-1].append(n)
+        in_dihedral_coeffs[i-1].append(dn)
+        in_dihedral_coeffs[i-1].append(comments)
+        #sys.stdout.write('interaction_after_append: '+str(in_dihedral_coeffs[i-1])+'\n')
+        del in_dihedral_coeffs[i]
+
+    #elif len(in_dihedral_coeffs) < 3:
+    #    del in_dihedral_coeffs[i]
+    else:
+        i += 1
+
+
+
+for i in range(0, len(in_dihedral_coeffs)):
+    type_str = in_dihedral_coeffs[i][0]
+    params = in_dihedral_coeffs[i][1:]
+    params = map(str, params)
+    num_fourier_terms = (len(params)-1)/3
+    dihedral_coeff_str = 'dihedral_coeff '+type_str+' '+\
+        dihedral_style_name+' '+ \
+        str(num_fourier_terms)+' '+ \
+        ' '.join(params)
+    in_dihedral_coeffs[i] = dihedral_coeff_str
+
+# ---- finished processing dihedral fourier series ----
+
+
+sys.stdout.write('  write_once(\"In Settings\") {\n    ')
+sys.stdout.write('\n    '.join(in_dihedral_coeffs)+'\n')
+sys.stdout.write('  } # (end of dihedral_coeffs)\n')
+
+
+
+
+
+sys.stdout.write('\n')
+
+sys.stdout.write('  write_once("Data Dihedrals By Type") {\n')
+
+for i in range(0, len(lines_gaff)):
+    line = lines_gaff[i]
+    atypes = line[:11].split('-')
+    atype1 = atypes[0].strip()
+    atype2 = atypes[1].strip()
+    atype3 = atypes[2].strip()
+    atype4 = atypes[3].strip()
+    at1 = atype1.replace('X','*')
+    at2 = atype2.replace('X','*')
+    at3 = atype3.replace('X','*')
+    at4 = atype4.replace('X','*')
+    dihedraltype = '@dihedral:'+atype1+'-'+atype2+'-'+atype3+'-'+atype4
+
+    sys.stdout.write('    '+dihedraltype+' @atom:'+at1+' @atom:'+at2+' @atom:'+at3+' @atom:'+at4+'\n')
+
+sys.stdout.write('  } # (end of Dihedrals By Type)\n')
+sys.stdout.write('\n')
+
+
+"""
+         - 6 -      ***** INPUT FOR DIHEDRAL PARAMETERS *****
+
+                    IPT , JPT , KPT , LPT , IDIVF , PK , PHASE , PN
+
+                        FORMAT(A2,1X,A2,1X,A2,1X,A2,I4,3F15.2)
+
+         IPT, ...   The atom symbols for the atoms forming a dihedral
+                    angle.  If IPT .eq. 'X ' .and. LPT .eq. 'X ' then
+                    any dihedrals in the system involving the atoms "JPT" and
+                    and "KPT" are assigned the same parameters.  This is
+                    called the general dihedral type and is of the form
+                    "X "-"JPT"-"KPT"-"X ".
+
+         IDIVF      The factor by which the torsional barrier is divided.
+                    Consult Weiner, et al., JACS 106:765 (1984) p. 769 for
+                    details. Basically, the actual torsional potential is
+
+                           (PK/IDIVF) * (1 + cos(PN*phi - PHASE))
+
+         PK         The barrier height divided by a factor of 2.
+
+         PHASE      The phase shift angle in the torsional function.
+
+                    The unit is degrees.
+
+         PN         The periodicity of the torsional barrier.
+                    NOTE: If PN .lt. 0.0 then the torsional potential
+                          is assumed to have more than one term, and the
+                          values of the rest of the terms are read from the
+                          next cards until a positive PN is encountered.  The
+                          negative value of pn is used only for identifying
+                          the existence of the next term and only the
+                          absolute value of PN is kept.
+
+            The input is terminated by a blank card.
+"""
diff --git a/tools/moltemplate/common/amber/amberparm_improper_to_lt.py b/tools/moltemplate/common/amber/amberparm_improper_to_lt.py
new file mode 100755
index 0000000000..742884e36a
--- /dev/null
+++ b/tools/moltemplate/common/amber/amberparm_improper_to_lt.py
@@ -0,0 +1,90 @@
+#!/usr/bin/env python
+
+import sys
+
+lines_gaff = sys.stdin.readlines()
+improper_style_name = 'cvff'
+
+sys.stdout.write('  write_once("In Settings") {\n')
+
+for i in range(0, len(lines_gaff)):
+    line = lines_gaff[i]
+    atypes = line[:11].split('-')
+    atype1 = atypes[0].strip()
+    atype2 = atypes[1].strip()
+    atype3 = atypes[2].strip()
+    atype4 = atypes[3].strip()
+    at1 = atype1.replace('X','*')
+    at2 = atype2.replace('X','*')
+    at3 = atype3.replace('X','*')
+    at4 = atype4.replace('X','*')
+    impropertype = '@improper:'+atype1+'-'+atype2+'-'+atype3+'-'+atype4
+    #sys.stdout.write('    '+impropertype+' @atom:'+at1+' @atom:'+at2+' @atom:'+at3+' @atom:'+at4+'\n')
+    # Oops.  This is incorrect.
+    # In moltemplate, the central atom is the first atom,
+    # In "gaff.dat", the central atom is the third atom
+    # http://archive.ambermd.org/201307/0519.html
+    #impropertype = '@improper:'+atype3+'-'+atype1+'-'+atype2+'-'+atype4
+
+    tokens= line[11:].split()
+    Kn = float(tokens[0])
+    dn = float(tokens[1])
+    n = int(float(tokens[2]))
+    comments=' '.join(tokens[3:])
+
+    if (dn < 0.001):
+        sys.stdout.write('    improper_coeff '+impropertype+' '+improper_style_name+' '+str(Kn)+' 1 '+str(n)+'   # '+comments+'\n')
+    elif (179.999 < abs(dn) < 180.001):
+        sys.stdout.write('    improper_coeff '+impropertype+' '+improper_style_name+' '+str(Kn)+' -1 '+str(n)+'   # '+comments+'\n')
+    else:
+        sys.stderr.write('Error: Illegal bondImproper parameters:\n'
+                         '       As of 2013-8-03, LAMMPS doens hot have an improper style\n'
+                         '       which can handle impropers with gamma != 0 or 180\n')
+        exit(-1)
+
+
+
+sys.stdout.write('  } # (end of improper_coeffs)\n')
+sys.stdout.write('\n')
+sys.stdout.write('  write_once("Data Impropers By Type (gaff_imp.py)") {\n')
+
+for i in range(0, len(lines_gaff)):
+    line = lines_gaff[i]
+    atypes = line[:11].split('-')
+    atype1 = atypes[0].strip()
+    atype2 = atypes[1].strip()
+    atype3 = atypes[2].strip()
+    atype4 = atypes[3].strip()
+    at1 = atype1.replace('X','*')
+    at2 = atype2.replace('X','*')
+    at3 = atype3.replace('X','*')
+    at4 = atype4.replace('X','*')
+
+    impropertype = '@improper:'+atype1+'-'+atype2+'-'+atype3+'-'+atype4
+    sys.stdout.write('    '+impropertype+' @atom:'+at1+' @atom:'+at2+' @atom:'+at3+' @atom:'+at4+'\n')
+    #       The improper-angle is the angle between the planes
+    #       defined by at1,at2,at3, and at2,at3,at3
+    #       and we list the atoms in this order.
+    # NOTE: In "gaff.dat", the central atom is the third atom (at3)
+    #       so we have to take this into account when matching atom order.
+    # http://archive.ambermd.org/201307/0519.html
+    
+
+sys.stdout.write('  } # (end of Impropers By Type)\n')
+sys.stdout.write('\n')
+
+# NOTE: AMBER documentation is not clear how the improper angle is defined.
+#       It's not clear if we should be using the dihedral angle between
+#       planes I-J-K and J-K-L.  As of 2014-4, improper_style cvff does this.
+#       Even if we create improper interactions with the angle defined between
+#       the wrong planes, at least the minima should be the same 
+#       (0 degrees or 180 degrees).
+#       So I'm not too worried we are getting this detail wrong long as 
+#       we generate new impropers realizing that the 3rd atom (K) is the 
+#       central atom (according to AMBER conventions).
+#
+# http://structbio.vanderbilt.edu/archives/amber-archive/2007/0408.php
+#
+# Currently, we only apply improper torsional angles for atoms 
+# in a planar conformations. Is it clear?
+# Junmei 
diff --git a/tools/moltemplate/common/amber/amberparm_mass_to_lt.py b/tools/moltemplate/common/amber/amberparm_mass_to_lt.py
new file mode 100755
index 0000000000..818b1fa303
--- /dev/null
+++ b/tools/moltemplate/common/amber/amberparm_mass_to_lt.py
@@ -0,0 +1,19 @@
+#!/usr/bin/env python
+
+import sys
+
+lines_gaff = sys.stdin.readlines()
+
+sys.stdout.write('  write_once(\"Data Masses\") {\n')
+
+for i in range(0, len(lines_gaff)):
+    line = lines_gaff[i]
+    tokens= line.split()
+    atype = tokens[0]
+    mass=tokens[1]
+    # what is the next number?  (the one in tokens[2]?)
+    comments=' '.join(tokens[3:])
+    sys.stdout.write('    @atom:'+atype+' '+mass+'   # '+comments+'\n')
+
+sys.stdout.write('  } # (end of masses)\n')
+sys.stdout.write('\n')
diff --git a/tools/moltemplate/common/amber/amberparm_pair_to_lt.py b/tools/moltemplate/common/amber/amberparm_pair_to_lt.py
new file mode 100755
index 0000000000..209fd46c9c
--- /dev/null
+++ b/tools/moltemplate/common/amber/amberparm_pair_to_lt.py
@@ -0,0 +1,57 @@
+#!/usr/bin/env python
+
+import sys
+
+lines_gaff = sys.stdin.readlines()
+
+#pair_style = 'lj/charmm/coul/long'
+
+    # NOTE: Long-range coulombic forces were disabled intentionally. (See below)
+    #       If you want to use long-range electrostatics, uncomment these lines:
+    # Instead I use hybrid lj/charmm/coul/charmm by default, because
+    # LAMMPS complains if you attempt to use lj/charmm/coul/long on a
+    # system if it does not contain any charged particles.
+    # Currently, moltemplate does not assign atomic charge, 
+    # so this problem occurs frequently.
+
+#pair_style = 'lj/charmm/coul/charmm'
+pair_style = 'lj/charmm/coul/long'
+
+sys.stdout.write('  write_once(\"In Settings\") {\n')
+
+for i in range(0, len(lines_gaff)):
+    line = lines_gaff[i]
+    tokens= line.split()
+    atype = tokens[0]
+
+    # UGGHHH 
+
+    # OLD CODE:
+    #sig=tokens[1]
+
+    #   CORRECTION #1
+    # It looks the number in this part of the file is an atom radii, not a 
+    # diameter.  In other words, this number is 0.5*sigma instead of sigma.
+    # So we multiply it by 2.0.
+    #sig=str(2.0*float(tokens[1]))
+    #
+    #   CORRECTION #2
+    # It also appears as though they are using this convention for LennardJones
+    # U(r)=epsilon*((s/r)^12-2*(s/r)^6)    instead of  4*eps*((s/r)^12-(s/r)^6)
+    #    ...where "s" is shorthand for "sigma"..
+    # This means we must ALSO multiply sigma in gaff.dat by 2**(-1.0/6)
+    # (This change makes the two U(r) formulas equivalent.)
+
+    #  I had to figure this out by iterations of trial and error.
+    #  The official AMBER documentation is quite vague about the LJ parameters.
+    #  My apologies to everyone effected by this bug!  -Andrew 2014-5-19
+    # http://ambermd.org/formats.html#parm.dat
+    # http://structbio.vanderbilt.edu/archives/amber-archive/2009/5072.php)
+
+    sig=str(float(tokens[1])*2.0*pow(2.0, (-1.0/6.0)))
+    eps=tokens[2]
+    comments=' '.join(tokens[3:])
+    sys.stdout.write('    pair_coeff @atom:'+atype+' @atom:'+atype+' '+pair_style+' '+eps+' '+sig+'   # '+comments+'\n')
+
+sys.stdout.write('  } # (end of pair_coeffs)\n')
+sys.stdout.write('\n')
diff --git a/tools/moltemplate/common/gaff.lt b/tools/moltemplate/common/gaff.lt
new file mode 100644
index 0000000000..a4da5f8d59
--- /dev/null
+++ b/tools/moltemplate/common/gaff.lt
@@ -0,0 +1,11782 @@
+#    This is the April 2014 version of GAFF (from AmberTools14).
+# NOTE: Corrections were made to the amberparm2lt.sh converter on 2014-5-19, so
+#    this version of gaff.lt differs from earlier versions using the same source
+####################################################################
+# To use this, LAMMPS currently must be compiled with the USER-MISC package.
+# (Type "make yes-user-misc" into the shell before compiling LAMMPS.)
+####################################################################
+#    This moltemplate (LT) file was generated automatically using
+# amber/amberparm2lt.sh gaff.dat GAFF > gaff.lt
+####################################################################
+#    Background information and usage explanation:
+# This file contanis a list of atom types and rules for generating bonded
+# interactions between these atoms (hopefully) according to AMBER conventions.
+# By using the atom types shown below in your own molecules, bonds and angular 
+# interactions will be automatically generated.
+# AMBER (GAFF) force-field parameters will also be assigned to each angle
+# interaction (according to these atom types).
+# One way to apply the GAFF force field to a particular type of molecule, is
+# to use the "inherits" keyword when you define that molecule.  For example:
+# import("gaff.lt")
+# MoleculeType inherits GAFF {
+#   write_once("Data Atoms") {
+#     $atom:C1 $mol:... @atom:cx 0.0 4.183 3.194 13.285
+#     $atom:C2 $mol:... @atom:cx 0.0 4.291 4.618 13.382
+#        :       :         :
+#   }
+# }
+#(See "Inheritance" and "short names vs. full names" in the moltemplate manual.)
+####################################################################
+#    Moltemplate can not assign atom charge.  You must assign atomic
+# charges yourself.  (Moltemplate is only a simple text manipulation tool.)
+####################################################################
+
+
+GAFF {
+
+  # ----------------------------------------------------------------------
+  # The basic atom nomenclature and conventions are explained here:
+  #   http://ambermd.org/antechamber/gaff.pdf
+  # For reference, the original gaff.dat file and format documenation are here:
+  #   http://ambermd.org/AmberTools-get.html
+  #   http://ambermd.org/formats.html#parm.dat
+  # ----------------------------------------------------------------------
+
+  write_once("Data Masses") {
+    @atom:c 12.01   # Sp2 C carbonyl group
+    @atom:c1 12.01   # Sp C
+    @atom:c2 12.01   # Sp2 C
+    @atom:c3 12.01   # Sp3 C
+    @atom:ca 12.01   # Sp2 C in pure aromatic systems
+    @atom:cp 12.01   # Head Sp2 C that connect two rings in biphenyl sys.
+    @atom:cq 12.01   # Head Sp2 C that connect two rings in biphenyl sys. identical to cp
+    @atom:cc 12.01   # Sp2 carbons in non-pure aromatic systems
+    @atom:cd 12.01   # Sp2 carbons in non-pure aromatic systems, identical to cc
+    @atom:ce 12.01   # Inner Sp2 carbons in conjugated systems
+    @atom:cf 12.01   # Inner Sp2 carbons in conjugated systems, identical to ce
+    @atom:cg 12.01   # Inner Sp carbons in conjugated systems
+    @atom:ch 12.01   # Inner Sp carbons in conjugated systems, identical to cg
+    @atom:cx 12.01   # Sp3 carbons in triangle systems
+    @atom:cy 12.01   # Sp3 carbons in square systems
+    @atom:cu 12.01   # Sp2 carbons in triangle systems
+    @atom:cv 12.01   # Sp2 carbons in square systems
+    @atom:cz 12.01   # Sp2 carbon in guanidine group
+    @atom:h1 1.008   # H bonded to aliphatic carbon with 1 electrwd. group
+    @atom:h2 1.008   # H bonded to aliphatic carbon with 2 electrwd. group
+    @atom:h3 1.008   # H bonded to aliphatic carbon with 3 electrwd. group
+    @atom:h4 1.008   # H bonded to non-sp3 carbon with 1 electrwd. group
+    @atom:h5 1.008   # H bonded to non-sp3 carbon with 2 electrwd. group
+    @atom:ha 1.008   # H bonded to aromatic carbon
+    @atom:hc 1.008   # H bonded to aliphatic carbon without electrwd. group
+    @atom:hn 1.008   # H bonded to nitrogen atoms
+    @atom:ho 1.008   # Hydroxyl group
+    @atom:hp 1.008   # H bonded to phosphate
+    @atom:hs 1.008   # Hydrogen bonded to sulphur
+    @atom:hw 1.008   # Hydrogen in water
+    @atom:hx 1.008   # H bonded to C next to positively charged group
+    @atom:f 19.00   # Fluorine
+    @atom:cl 35.45   # Chlorine
+    @atom:br 79.90   # Bromine
+    @atom:i 126.9   # Iodine
+    @atom:n 14.01   # Sp2 nitrogen in amide groups
+    @atom:n1 14.01   # Sp N
+    @atom:n2 14.01   # aliphatic Sp2 N with two connected atoms
+    @atom:n3 14.01   # Sp3 N with three connected atoms
+    @atom:n4 14.01   # Sp3 N with four connected atoms
+    @atom:na 14.01   # Sp2 N with three connected atoms
+    @atom:nb 14.01   # Sp2 N in pure aromatic systems
+    @atom:nc 14.01   # Sp2 N in non-pure aromatic systems
+    @atom:nd 14.01   # Sp2 N in non-pure aromatic systems, identical to nc
+    @atom:ne 14.01   # Inner Sp2 N in conjugated systems
+    @atom:nf 14.01   # Inner Sp2 N in conjugated systems, identical to ne
+    @atom:nh 14.01   # Amine N connected one or more aromatic rings
+    @atom:no 14.01   # Nitro N
+    @atom:o 16.00   # Oxygen with one connected atom
+    @atom:oh 16.00   # Oxygen in hydroxyl group
+    @atom:os 16.00   # Ether and ester oxygen
+    @atom:ow 16.00   # Oxygen in water
+    @atom:p2 30.97   # Phosphate with two connected atoms
+    @atom:p3 30.97   # Phosphate with three connected atoms, such as PH3
+    @atom:p4 30.97   # Phosphate with three connected atoms, such as O=P(CH3)2
+    @atom:p5 30.97   # Phosphate with four connected atoms, such as O=P(OH)3
+    @atom:pb 30.97   # Sp2 P in pure aromatic systems
+    @atom:pc 30.97   # Sp2 P in non-pure aromatic systems
+    @atom:pd 30.97   # Sp2 P in non-pure aromatic systems, identical to pc
+    @atom:pe 30.97   # Inner Sp2 P in conjugated systems
+    @atom:pf 30.97   # Inner Sp2 P in conjugated systems, identical to pe
+    @atom:px 30.97   # Special p4 in conjugated systems
+    @atom:py 30.97   # Special p5 in conjugated systems
+    @atom:s 32.06   # S with one connected atom
+    @atom:s2 32.06   # S with two connected atom, involved at least one double bond
+    @atom:s4 32.06   # S with three connected atoms
+    @atom:s6 32.06   # S with four connected atoms
+    @atom:sh 32.06   # Sp3 S connected with hydrogen
+    @atom:ss 32.06   # Sp3 S in thio-ester and thio-ether
+    @atom:sx 32.06   # Special s4 in conjugated systems
+    @atom:sy 32.06   # Special s6 in conjugated systems
+  } # (end of masses)
+
+  write_once("In Settings") {
+    pair_coeff @atom:h1 @atom:h1 lj/charmm/coul/long 0.0157 2.47135304412   # Veenstra et al JCC,8,(1992),963
+    pair_coeff @atom:h2 @atom:h2 lj/charmm/coul/long 0.0157 2.29317330049   # Veenstra et al JCC,8,(1992),963
+    pair_coeff @atom:h3 @atom:h3 lj/charmm/coul/long 0.0157 2.11499355687   # Veenstra et al JCC,8,(1992),963
+    pair_coeff @atom:h4 @atom:h4 lj/charmm/coul/long 0.0150 2.51055258772   # Spellmeyer, one electrowithdr. neighbor
+    pair_coeff @atom:h5 @atom:h5 lj/charmm/coul/long 0.0150 2.42146271591   # Spellmeyer, two electrowithdr. neighbor
+    pair_coeff @atom:ha @atom:ha lj/charmm/coul/long 0.0150 2.59964245953   # Spellmeyer
+    pair_coeff @atom:hc @atom:hc lj/charmm/coul/long 0.0157 2.64953278775   # OPLS
+    pair_coeff @atom:hn @atom:hn lj/charmm/coul/long 0.0157 1.06907846177   # !Ferguson base pair geom.
+    pair_coeff @atom:ho @atom:ho lj/charmm/coul/long 0.0000 0.0   # OPLS Jorgensen, JACS,110,(1988),1657
+    pair_coeff @atom:hp @atom:hp lj/charmm/coul/long 0.0157 1.06907846177   # same to hs (be careful !)
+    pair_coeff @atom:hs @atom:hs lj/charmm/coul/long 0.0157 1.06907846177   # W. Cornell CH3SH --> CH3OH FEP
+    pair_coeff @atom:hw @atom:hw lj/charmm/coul/long 0.0000 0.0   # OPLS Jorgensen, JACS,110,(1988),1657
+    pair_coeff @atom:hx @atom:hx lj/charmm/coul/long 0.0157 1.95997717991   # Veenstra et al JCC,8,(1992),963
+    pair_coeff @atom:o @atom:o lj/charmm/coul/long 0.2100 2.95992190115   # OPLS
+    pair_coeff @atom:oh @atom:oh lj/charmm/coul/long 0.2104 3.06647338784   # OPLS
+    pair_coeff @atom:os @atom:os lj/charmm/coul/long 0.1700 3.00001234347   # OPLS ether
+    pair_coeff @atom:ow @atom:ow lj/charmm/coul/long 0.1520 3.15075240658   # TIP3P water model
+    pair_coeff @atom:c @atom:c lj/charmm/coul/long 0.0860 3.39966950842   # OPLS
+    pair_coeff @atom:c1 @atom:c1 lj/charmm/coul/long 0.2100 3.39966950842   # cp C DLM 11/2007 well depth from OPLS replacing 0.0860
+    pair_coeff @atom:c2 @atom:c2 lj/charmm/coul/long 0.0860 3.39966950842   # sp2 atom in the middle of C=CD-CD=C
+    pair_coeff @atom:c3 @atom:c3 lj/charmm/coul/long 0.1094 3.39966950842   # OPLS
+    pair_coeff @atom:ca @atom:ca lj/charmm/coul/long 0.0860 3.39966950842   # OPLS
+    pair_coeff @atom:cc @atom:cc lj/charmm/coul/long 0.0860 3.39966950842   # OPLS
+    pair_coeff @atom:cd @atom:cd lj/charmm/coul/long 0.0860 3.39966950842   # OPLS
+    pair_coeff @atom:ce @atom:ce lj/charmm/coul/long 0.0860 3.39966950842   # OPLS
+    pair_coeff @atom:cf @atom:cf lj/charmm/coul/long 0.0860 3.39966950842   # OPLS
+    pair_coeff @atom:cg @atom:cg lj/charmm/coul/long 0.2100 3.39966950842   # DLM 12/2007 as c1
+    pair_coeff @atom:ch @atom:ch lj/charmm/coul/long 0.2100 3.39966950842   # DLM 12/2007 as c1
+    pair_coeff @atom:cp @atom:cp lj/charmm/coul/long 0.0860 3.39966950842   # OPLS
+    pair_coeff @atom:cq @atom:cq lj/charmm/coul/long 0.0860 3.39966950842   # OPLS
+    pair_coeff @atom:cu @atom:cu lj/charmm/coul/long 0.0860 3.39966950842   # OPLS
+    pair_coeff @atom:cv @atom:cv lj/charmm/coul/long 0.0860 3.39966950842   # OPLS
+    pair_coeff @atom:cx @atom:cx lj/charmm/coul/long 0.0860 3.39966950842   # OPLS
+    pair_coeff @atom:cy @atom:cy lj/charmm/coul/long 0.0860 3.39966950842   # OPLS
+    pair_coeff @atom:cz @atom:cz lj/charmm/coul/long 0.0860 3.39966950842   # OPLS
+    pair_coeff @atom:n @atom:n lj/charmm/coul/long 0.1700 3.24999852378   # OPLS
+    pair_coeff @atom:n1 @atom:n1 lj/charmm/coul/long 0.1700 3.24999852378   # OPLS
+    pair_coeff @atom:n2 @atom:n2 lj/charmm/coul/long 0.1700 3.24999852378   # OPLS
+    pair_coeff @atom:n3 @atom:n3 lj/charmm/coul/long 0.1700 3.24999852378   # OPLS
+    pair_coeff @atom:n4 @atom:n4 lj/charmm/coul/long 0.1700 3.24999852378   # OPLS
+    pair_coeff @atom:na @atom:na lj/charmm/coul/long 0.1700 3.24999852378   # OPLS
+    pair_coeff @atom:nb @atom:nb lj/charmm/coul/long 0.1700 3.24999852378   # OPLS
+    pair_coeff @atom:nc @atom:nc lj/charmm/coul/long 0.1700 3.24999852378   # OPLS
+    pair_coeff @atom:nd @atom:nd lj/charmm/coul/long 0.1700 3.24999852378   # OPLS
+    pair_coeff @atom:ne @atom:ne lj/charmm/coul/long 0.1700 3.24999852378   # OPLS
+    pair_coeff @atom:nf @atom:nf lj/charmm/coul/long 0.1700 3.24999852378   # OPLS
+    pair_coeff @atom:nh @atom:nh lj/charmm/coul/long 0.1700 3.24999852378   # OPLS
+    pair_coeff @atom:no @atom:no lj/charmm/coul/long 0.1700 3.24999852378   # OPLS
+    pair_coeff @atom:s @atom:s lj/charmm/coul/long 0.2500 3.56359487256   # W. Cornell CH3SH and CH3SCH3 FEP's
+    pair_coeff @atom:s2 @atom:s2 lj/charmm/coul/long 0.2500 3.56359487256   # W. Cornell CH3SH and CH3SCH3 FEP's
+    pair_coeff @atom:s4 @atom:s4 lj/charmm/coul/long 0.2500 3.56359487256   # W. Cornell CH3SH and CH3SCH3 FEP's
+    pair_coeff @atom:s6 @atom:s6 lj/charmm/coul/long 0.2500 3.56359487256   # W. Cornell CH3SH and CH3SCH3 FEP's
+    pair_coeff @atom:sx @atom:sx lj/charmm/coul/long 0.2500 3.56359487256   # W. Cornell CH3SH and CH3SCH3 FEP's
+    pair_coeff @atom:sy @atom:sy lj/charmm/coul/long 0.2500 3.56359487256   # W. Cornell CH3SH and CH3SCH3 FEP's
+    pair_coeff @atom:sh @atom:sh lj/charmm/coul/long 0.2500 3.56359487256   # W. Cornell CH3SH and CH3SCH3 FEP's
+    pair_coeff @atom:ss @atom:ss lj/charmm/coul/long 0.2500 3.56359487256   # W. Cornell CH3SH and CH3SCH3 FEP's
+    pair_coeff @atom:p2 @atom:p2 lj/charmm/coul/long 0.2000 3.74177461619   # JCC,7,(1986),230;
+    pair_coeff @atom:p3 @atom:p3 lj/charmm/coul/long 0.2000 3.74177461619   # JCC,7,(1986),230;
+    pair_coeff @atom:p4 @atom:p4 lj/charmm/coul/long 0.2000 3.74177461619   # JCC,7,(1986),230;
+    pair_coeff @atom:p5 @atom:p5 lj/charmm/coul/long 0.2000 3.74177461619   # JCC,7,(1986),230;
+    pair_coeff @atom:pb @atom:pb lj/charmm/coul/long 0.2000 3.74177461619   # JCC,7,(1986),230;
+    pair_coeff @atom:pc @atom:pc lj/charmm/coul/long 0.2000 3.74177461619   # JCC,7,(1986),230;
+    pair_coeff @atom:pd @atom:pd lj/charmm/coul/long 0.2000 3.74177461619   # JCC,7,(1986),230;
+    pair_coeff @atom:pe @atom:pe lj/charmm/coul/long 0.2000 3.74177461619   # JCC,7,(1986),230;
+    pair_coeff @atom:pf @atom:pf lj/charmm/coul/long 0.2000 3.74177461619   # JCC,7,(1986),230;
+    pair_coeff @atom:px @atom:px lj/charmm/coul/long 0.2000 3.74177461619   # JCC,7,(1986),230;
+    pair_coeff @atom:py @atom:py lj/charmm/coul/long 0.2000 3.74177461619   # JCC,7,(1986),230;
+    pair_coeff @atom:f @atom:f lj/charmm/coul/long 0.061 3.11814551349   # Gough et al. JCC 13,(1992),963.
+    pair_coeff @atom:cl @atom:cl lj/charmm/coul/long 0.265 3.47094140587   # Fox, JPCB,102,8070,(98),flex.mdl CHCl3
+    pair_coeff @atom:br @atom:br lj/charmm/coul/long 0.420 3.59923082129   # Junmei, 2010
+    pair_coeff @atom:i @atom:i lj/charmm/coul/long 0.50 3.830864488   # Junmei, 2010
+  } # (end of pair_coeffs)
+
+  write_once("In Settings") {
+    bond_coeff @bond:ow-hw harmonic 553.0 0.9572   # TIP3P_Water 1
+    bond_coeff @bond:hw-hw harmonic 553.0 1.5136   # TIP3P_Water 1
+    bond_coeff @bond:br-br harmonic 123.2 2.5420   # SOURCE1 4 0.0000
+    bond_coeff @bond:br-c1 harmonic 352.7 1.7870   # SOURCE2 4 0.0024
+    bond_coeff @bond:br-c2 harmonic 278.7 1.8830   # SOURCE1 31 0.0000
+    bond_coeff @bond:br-c harmonic 240.3 1.9460   # SOURCE2 2 0.0285
+    bond_coeff @bond:br-c3 harmonic 229.5 1.9660   # SOURCE1 100 0.0000
+    bond_coeff @bond:br-ca harmonic 269.6 1.8970   # SOURCE1 127 0.0058
+    bond_coeff @bond:br-cc harmonic 277.6 1.8847   # SOURCE4 39 0.0068
+    bond_coeff @bond:br-cx harmonic 261.4 1.9100   # SOURCE1 8 0.0000
+    bond_coeff @bond:br-i harmonic 142.4 2.6710   # SOURCE1 2 0.0245
+    bond_coeff @bond:br-n1 harmonic 330.4 1.8600   # SOUECE3 1
+    bond_coeff @bond:br-n2 harmonic 219.0 2.0380   # SOURCE3 5 0.1082
+    bond_coeff @bond:br-n harmonic 320.2 1.8730   # SOURCE3 4 0.0046
+    bond_coeff @bond:br-n3 harmonic 265.9 1.9520   # SOURCE3 2 0.0000
+    bond_coeff @bond:br-n4 harmonic 282.4 1.9260   # SOURCE3 3 0.0013
+    bond_coeff @bond:br-na harmonic 237.3 2.0020   # SOURCE3 7 0.2156
+    bond_coeff @bond:br-nh harmonic 270.9 1.9440   # SOURCE3 1 0.0000
+    bond_coeff @bond:br-no harmonic 191.0 2.1010   # SOURCE3 1 0.0000
+    bond_coeff @bond:br-o harmonic 278.9 1.8000   # SOUECE3 1
+    bond_coeff @bond:br-oh harmonic 237.2 1.8660   # SOURCE3 1 0.0000
+    bond_coeff @bond:br-os harmonic 225.6 1.8870   # SOURCE3 2 0.0000
+    bond_coeff @bond:br-p2 harmonic 174.3 2.2100   # SOURCE3 9 0.0510
+    bond_coeff @bond:br-p3 harmonic 167.0 2.2310   # SOURCE3 3 0.0101
+    bond_coeff @bond:br-p4 harmonic 188.8 2.1710   # SOUECE3 1
+    bond_coeff @bond:br-p5 harmonic 179.3 2.1960   # SOURCE3 3 0.0099
+    bond_coeff @bond:br-s harmonic 170.6 2.2200   # SOUECE3 1
+    bond_coeff @bond:br-s4 harmonic 134.3 2.3410   # SOURCE3 1 0.0000
+    bond_coeff @bond:br-s6 harmonic 172.7 2.2140   # SOURCE3 3 0.0443
+    bond_coeff @bond:br-sh harmonic 174.4 2.2090   # SOURCE3 1 0.0000
+    bond_coeff @bond:br-ss harmonic 176.6 2.2030   # SOURCE3 3 0.0035
+    bond_coeff @bond:c1-c1 harmonic 986.2 1.1810   # SOURCE1 265 0.0031
+    bond_coeff @bond:c1-c2 harmonic 625.0 1.3070   # SOURCE1 18 0.0000
+    bond_coeff @bond:c1-c3 harmonic 368.3 1.4700   # SOURCE1 215 0.0017
+    bond_coeff @bond:c1-ca harmonic 404.1 1.4400   # SOUECE3 1
+    bond_coeff @bond:c1-ce harmonic 607.4 1.3153   # SOURCE4 6 0.0086
+    bond_coeff @bond:c1-cg harmonic 845.8 1.2220   # SOURCE3 22 0.0101
+    bond_coeff @bond:c1-ch harmonic 845.8 1.2220   # SOURCE3 22 same_as_c1-cg
+    bond_coeff @bond:c1-cl harmonic 419.7 1.6310   # SOURCE2 6 0.0050
+    bond_coeff @bond:c1-cx harmonic 399.1 1.4440   # SOURCE1 38 0.0000
+    bond_coeff @bond:c1-f harmonic 469.4 1.2700   # SOURCE2 2 0.0085
+    bond_coeff @bond:c1-ha harmonic 375.9 1.0660   # SOURCE3 63 0.0035
+    bond_coeff @bond:c1-hc harmonic 385.6 1.0600   # SOUECE3 1
+    bond_coeff @bond:c1-i harmonic 318.8 1.9890   # SOURCE2 4 0.0032
+    bond_coeff @bond:c1-n1 harmonic 1014.5 1.1380   # SOURCE1 170 0.0055
+    bond_coeff @bond:c1-n2 harmonic 769.8 1.2100   # SOURCE3 5 0.0115
+    bond_coeff @bond:c1-n3 harmonic 409.8 1.3920   # SOURCE2 1 0.0000
+    bond_coeff @bond:c1-n4 harmonic 378.2 1.4170   # SOURCE3 3 0.0032
+    bond_coeff @bond:c1-n harmonic 503.0 1.3300   # SOUECE3 1
+    bond_coeff @bond:c1-na harmonic 452.0 1.3620   # SOURCE3 8 0.0034
+    bond_coeff @bond:c1-ne harmonic 803.3 1.1986   # SOURCE4 10 0.0088
+    bond_coeff @bond:c1-nf harmonic 803.3 1.1986   # SOURCE4 10 same_as_c1-ne
+    bond_coeff @bond:c1-nh harmonic 485.0 1.3408   # SOURCE4 11 0.0037
+    bond_coeff @bond:c1-no harmonic 393.0 1.4050   # SOURCE3 3 0.0005
+    bond_coeff @bond:c1-o harmonic 777.0 1.1660   # SOURCE2 9 0.0052
+    bond_coeff @bond:c1-oh harmonic 435.6 1.3260   # SOURCE3 1 0.0000
+    bond_coeff @bond:c1-os harmonic 437.1 1.3250   # SOURCE3 3 0.0148
+    bond_coeff @bond:c1-p2 harmonic 289.3 1.7700   # SOUECE3 1
+    bond_coeff @bond:c1-p3 harmonic 275.1 1.7900   # SOUECE3 1
+    bond_coeff @bond:c1-p4 harmonic 275.1 1.7900   # SOUECE3 1
+    bond_coeff @bond:c1-p5 harmonic 302.2 1.7530   # SOURCE3 2 0.0000
+    bond_coeff @bond:c1-s2 harmonic 410.0 1.5950   # SOURCE3 1 0.0000
+    bond_coeff @bond:c1-s harmonic 371.8 1.6300   # SOURCE1 14 0.0000
+    bond_coeff @bond:c1-s4 harmonic 272.9 1.7460   # SOURCE3 2 0.0000
+    bond_coeff @bond:c1-s6 harmonic 290.4 1.7220   # SOURCE3 2 0.0000
+    bond_coeff @bond:c1-sh harmonic 324.5 1.6800   # SOUECE3 1
+    bond_coeff @bond:c1-ss harmonic 325.4 1.6790   # SOURCE1 10 0.0000
+    bond_coeff @bond:c2-c2 harmonic 589.7 1.3240   # SOURCE1 974 0.0096
+    bond_coeff @bond:c2-c3 harmonic 328.3 1.5080   # SOURCE1 2536 0.0021
+    bond_coeff @bond:c2-ca harmonic 357.2 1.4800   # SOUECE3 1
+    bond_coeff @bond:c2-cc harmonic 522.6 1.3600   # SOURCE1 771 0.0185
+    bond_coeff @bond:c2-cd harmonic 522.6 1.3600   # SOURCE1 771 0.0185
+    bond_coeff @bond:c2-ce harmonic 560.5 1.3390   # SOURCE3 62 0.0128
+    bond_coeff @bond:c2-cf harmonic 560.5 1.3390   # SOURCE3 62 same_as_c2-ce
+    bond_coeff @bond:c2-cl harmonic 328.8 1.7220   # SOURCE1 163 0.0098
+    bond_coeff @bond:c2-cu harmonic 573.9 1.3320   # SOURCE2 1 0.0000
+    bond_coeff @bond:c2-cx harmonic 353.3 1.4836   # SOURCE4 26 0.0064
+    bond_coeff @bond:c2-cy harmonic 331.7 1.5046   # SOURCE4 9 0.0053
+    bond_coeff @bond:c2-f harmonic 368.7 1.3400   # SOURCE1 34 0.0000
+    bond_coeff @bond:c2-h4 harmonic 348.6 1.0840   # SOURCE3 40 0.0058
+    bond_coeff @bond:c2-h5 harmonic 338.0 1.0915   # SOURCE4 42 0.0017
+    bond_coeff @bond:c2-ha harmonic 344.3 1.0870   # SOURCE3 797 0.0046
+    bond_coeff @bond:c2-hc harmonic 344.3 1.0870   # SOURCE3 789 0.0046
+    bond_coeff @bond:c2-hx harmonic 350.1 1.0830   # SOURCE3 3 0.0008
+    bond_coeff @bond:c2-i harmonic 223.2 2.1530   # SOURCE3 2 0.0000
+    bond_coeff @bond:c2-n1 harmonic 546.0 1.3060   # SOURCE3 4 0.0161
+    bond_coeff @bond:c2-n2 harmonic 581.1 1.2880   # SOURCE1 103 0.0100
+    bond_coeff @bond:c2-n3 harmonic 486.3 1.3400   # SOUECE3 1
+    bond_coeff @bond:c2-n harmonic 390.5 1.4070   # SOURCE3 9 0.0124
+    bond_coeff @bond:c2-n4 harmonic 309.1 1.4820   # SOURCE3 5 0.0064
+    bond_coeff @bond:c2-na harmonic 411.1 1.3910   # SOURCE3 31 0.0289
+    bond_coeff @bond:c2-nc harmonic 533.0 1.3130   # SOURCE1 99 0.0095
+    bond_coeff @bond:c2-nd harmonic 533.0 1.3130   # SOURCE1 99 same_as_c2-nc
+    bond_coeff @bond:c2-ne harmonic 597.7 1.2800   # SOURCE3 37 0.0110
+    bond_coeff @bond:c2-nf harmonic 597.7 1.2800   # SOURCE3 37 same_as_c2-ne
+    bond_coeff @bond:c2-nh harmonic 462.6 1.3550   # SOURCE3 38 0.0413
+    bond_coeff @bond:c2-no harmonic 345.6 1.4457   # SOURCE4 7 0.0087
+    bond_coeff @bond:c2-o harmonic 623.6 1.2244   # SOURCE4 15 0.0036
+    bond_coeff @bond:c2-oh harmonic 425.4 1.3330   # SOURCE1 53 0.0000
+    bond_coeff @bond:c2-os harmonic 392.6 1.3570   # SOURCE1 315 0.0097
+    bond_coeff @bond:c2-p2 harmonic 375.9 1.6700   # SOURCE3 62 0.0147
+    bond_coeff @bond:c2-p3 harmonic 246.6 1.8340   # SOURCE3 5 0.0042
+    bond_coeff @bond:c2-p4 harmonic 254.0 1.8220   # SOUECE3 1
+    bond_coeff @bond:c2-p5 harmonic 228.2 1.8658   # SOURCE4 5 0.0025
+    bond_coeff @bond:c2-pe harmonic 355.3 1.6910   # SOURCE3 52 0.0542
+    bond_coeff @bond:c2-pf harmonic 355.3 1.6910   # SOURCE3 52 same_as_c2-pe
+    bond_coeff @bond:c2-s2 harmonic 393.1 1.6100   # SOURCE2 1 0.0000
+    bond_coeff @bond:c2-s harmonic 281.5 1.7340   # SOURCE3 4 0.0034
+    bond_coeff @bond:c2-s4 harmonic 263.2 1.7600   # SOUECE3 1
+    bond_coeff @bond:c2-s6 harmonic 263.2 1.7600   # SOUECE3 1
+    bond_coeff @bond:c2-sh harmonic 252.0 1.7771   # SOURCE4 5 0.0037
+    bond_coeff @bond:c2-ss harmonic 280.0 1.7360   # SOURCE1 209 0.0155
+    bond_coeff @bond:c3-c3 harmonic 303.1 1.5350   # SOURCE1 14664 0.0048
+    bond_coeff @bond:c3-ca harmonic 323.5 1.5130   # SOURCE1 1813 0.0000
+    bond_coeff @bond:c3-cc harmonic 337.3 1.4990   # SOURCE3 50 0.0096
+    bond_coeff @bond:c3-cd harmonic 337.3 1.4990   # SOURCE3 50 0.0096
+    bond_coeff @bond:c3-ce harmonic 331.3 1.5050   # SOURCE3 9 0.0024
+    bond_coeff @bond:c3-cf harmonic 331.3 1.5050   # SOURCE3 9 same_as_c3-ce
+    bond_coeff @bond:c3-cl harmonic 279.0 1.7860   # SOURCE1 267 0.0194
+    bond_coeff @bond:c3-cu harmonic 359.4 1.4780   # SOURCE1 7 0.0000
+    bond_coeff @bond:c3-cv harmonic 347.6 1.4890   # SOURCE1 11 0.0000
+    bond_coeff @bond:c3-cx harmonic 322.5 1.5140   # SOURCE1 712 0.0045
+    bond_coeff @bond:c3-cy harmonic 308.5 1.5290   # SOURCE1 376 0.0000
+    bond_coeff @bond:c3-f harmonic 363.8 1.3440   # SOURCE1 617 0.0281
+    bond_coeff @bond:c3-h1 harmonic 335.9 1.0930   # SOURCE3 2175 0.0082
+    bond_coeff @bond:c3-h2 harmonic 326.4 1.1000   # SOURCE3 66 0.0280
+    bond_coeff @bond:c3-h3 harmonic 333.4 1.0948   # SOURCE4 25 0.0026
+    bond_coeff @bond:c3-hc harmonic 337.3 1.0920   # SOURCE3 2815 0.0059
+    bond_coeff @bond:c3-hx harmonic 338.7 1.0910   # SOURCE3 146 0.0066
+    bond_coeff @bond:c3-i harmonic 219.1 2.1620   # SOURCE1 15 0.0000
+    bond_coeff @bond:c3-n1 harmonic 325.1 1.4700   # SOURCE3 0
+    bond_coeff @bond:c3-n2 harmonic 313.8 1.4770   # SOURCE1 129 0.0138
+    bond_coeff @bond:c3-n harmonic 330.6 1.4600   # SOURCE1 187 0.0079
+    bond_coeff @bond:c3-n3 harmonic 320.6 1.4700   # SOURCE1 1678 0.0017
+    bond_coeff @bond:c3-n4 harmonic 293.6 1.4990   # SOURCE1 1370 0.0000
+    bond_coeff @bond:c3-na harmonic 334.7 1.4560   # SOURCE3 23 0.0119
+    bond_coeff @bond:c3-nc harmonic 334.7 1.4560   # SOURCE3 9 0.0109
+    bond_coeff @bond:c3-nd harmonic 334.7 1.4560   # SOURCE3 9 same_as_c3-nc
+    bond_coeff @bond:c3-nh harmonic 332.7 1.4580   # SOURCE3 27 0.0085
+    bond_coeff @bond:c3-no harmonic 265.4 1.5330   # SOURCE1 83 0.0212
+    bond_coeff @bond:c3-o harmonic 449.9 1.3165   # SOURCE4 8 0.0193
+    bond_coeff @bond:c3-oh harmonic 314.1 1.4260   # SOURCE1 914 0.0129
+    bond_coeff @bond:c3-os harmonic 301.5 1.4390   # SOURCE1 3123 0.0126
+    bond_coeff @bond:c3-p2 harmonic 234.3 1.8550   # SOURCE3 9 0.0125
+    bond_coeff @bond:c3-p3 harmonic 240.6 1.8440   # SOURCE3 109 0.0107
+    bond_coeff @bond:c3-p4 harmonic 247.2 1.8330   # SOURCE3 29 0.0138
+    bond_coeff @bond:c3-p5 harmonic 259.7 1.8130   # SOURCE1 84 0.0000
+    bond_coeff @bond:c3-px harmonic 252.7 1.8240   # SOURCE3 28 0.0098
+    bond_coeff @bond:c3-py harmonic 259.7 1.8130   # SOURCE3 13 0.0163
+    bond_coeff @bond:c3-s harmonic 212.9 1.8450   # SOURCE3 4 0.0185
+    bond_coeff @bond:c3-s4 harmonic 233.8 1.8070   # SOURCE1 139 0.0023
+    bond_coeff @bond:c3-s6 harmonic 254.0 1.7740   # SOURCE1 118 0.0103
+    bond_coeff @bond:c3-sh harmonic 225.3 1.8220   # SOURCE3 12 0.0051
+    bond_coeff @bond:c3-ss harmonic 225.8 1.8210   # SOURCE1 358 0.0075
+    bond_coeff @bond:c3-sx harmonic 232.6 1.8090   # SOURCE3 30 0.0067
+    bond_coeff @bond:c3-sy harmonic 248.9 1.7820   # SOURCE3 31 0.0039
+    bond_coeff @bond:ca-ca harmonic 478.4 1.3870   # SOURCE1 6228 0.0147
+    bond_coeff @bond:ca-cc harmonic 411.7 1.4340   # SOURCE1 80 0.0000
+    bond_coeff @bond:ca-cd harmonic 411.7 1.4340   # SOURCE1 80 0.0000
+    bond_coeff @bond:ca-ce harmonic 366.0 1.4720   # SOURCE1 71 0.0030
+    bond_coeff @bond:ca-cf harmonic 366.0 1.4720   # SOURCE1 71 0.0030
+    bond_coeff @bond:ca-cg harmonic 406.6 1.4380   # SOURCE1 71 0.0045
+    bond_coeff @bond:ca-ch harmonic 406.6 1.4380   # SOURCE1 71 0.0045
+    bond_coeff @bond:ca-cl harmonic 322.8 1.7290   # SOURCE1 704 0.0095
+    bond_coeff @bond:ca-cp harmonic 461.8 1.3980   # CORR 28
+    bond_coeff @bond:ca-cq harmonic 461.8 1.3980   # CORR 28
+    bond_coeff @bond:ca-cx harmonic 350.8 1.4860   # SOURCE1 98 0.0118
+    bond_coeff @bond:ca-cy harmonic 323.0 1.5135   # SOURCE4 8 0.0043
+    bond_coeff @bond:ca-f harmonic 363.8 1.3440   # SOURCE1 205 0.0089
+    bond_coeff @bond:ca-h4 harmonic 342.9 1.0880   # SOURCE3 57 0.0026
+    bond_coeff @bond:ca-h5 harmonic 347.2 1.0850   # SOURCE3 15 0.0048
+    bond_coeff @bond:ca-ha harmonic 344.3 1.0870   # SOURCE3 1496 0.0045
+    bond_coeff @bond:ca-i harmonic 252.4 2.0950   # SOURCE1 51 0.0000
+    bond_coeff @bond:ca-n1 harmonic 398.1 1.4000   # SOURCE3 0
+    bond_coeff @bond:ca-n2 harmonic 551.6 1.3030   # SOURCE4 7 0.0058
+    bond_coeff @bond:ca-n harmonic 372.3 1.4220   # SOURCE3 9 0.0098
+    bond_coeff @bond:ca-n4 harmonic 325.6 1.4650   # SOURCE1 23 0.0000
+    bond_coeff @bond:ca-na harmonic 470.3 1.3500   # SOURCE1 150 0.0103
+    bond_coeff @bond:ca-nb harmonic 483.1 1.3420   # SOURCE3 104 0.0076
+    bond_coeff @bond:ca-nc harmonic 492.9 1.3360   # SOURCE1 1826 0.0020
+    bond_coeff @bond:ca-nd harmonic 492.9 1.3360   # SOURCE1 1826 0.0020
+    bond_coeff @bond:ca-ne harmonic 361.8 1.4310   # SOURCE1 52 0.0000
+    bond_coeff @bond:ca-nf harmonic 361.8 1.4310   # SOURCE1 52 0.0000
+    bond_coeff @bond:ca-nh harmonic 449.0 1.3640   # SOURCE1 137 0.0085
+    bond_coeff @bond:ca-no harmonic 322.6 1.4680   # SOURCE1 556 0.0000
+    bond_coeff @bond:ca-o harmonic 610.0 1.2304   # SOURCE4 5 0.0026
+    bond_coeff @bond:ca-oh harmonic 386.1 1.3620   # SOURCE1 551 0.0000
+    bond_coeff @bond:ca-os harmonic 372.4 1.3730   # SOURCE1 1092 0.0071
+    bond_coeff @bond:ca-p2 harmonic 243.0 1.8400   # SOUECE3 1
+    bond_coeff @bond:ca-p3 harmonic 252.7 1.8240   # SOURCE1 145 0.0187
+    bond_coeff @bond:ca-p4 harmonic 264.3 1.8060   # SOUECE3 1
+    bond_coeff @bond:ca-p5 harmonic 271.6 1.7950   # SOURCE1 571 0.0028
+    bond_coeff @bond:ca-pe harmonic 249.6 1.8290   # SOURCE3 10 0.0042
+    bond_coeff @bond:ca-pf harmonic 249.6 1.8290   # SOURCE3 10 0.0042
+    bond_coeff @bond:ca-px harmonic 252.1 1.8250   # SOURCE3 5 0.0168
+    bond_coeff @bond:ca-py harmonic 268.3 1.7999   # SOURCE4 5 0.0072
+    bond_coeff @bond:ca-s harmonic 277.9 1.7390   # SOURCE3 2 0.0000
+    bond_coeff @bond:ca-s4 harmonic 245.2 1.7880   # SOURCE1 51 0.0048
+    bond_coeff @bond:ca-s6 harmonic 263.9 1.7590   # SOURCE1 229 0.0036
+    bond_coeff @bond:ca-sh harmonic 251.3 1.7783   # SOURCE4 12 0.0041
+    bond_coeff @bond:ca-ss harmonic 256.6 1.7700   # SOURCE1 297 0.0041
+    bond_coeff @bond:ca-sx harmonic 223.5 1.8252   # SOURCE4 24 0.0032
+    bond_coeff @bond:ca-sy harmonic 247.7 1.7840   # SOURCE3 13 0.0094
+    bond_coeff @bond:c-c1 harmonic 379.8 1.4600   # SOUECE3 1
+    bond_coeff @bond:c-c2 harmonic 449.9 1.4060   # SOURCE3 2 0.0370
+    bond_coeff @bond:c-c harmonic 290.1 1.5500   # SOURCE1 31 0.0100
+    bond_coeff @bond:c-c3 harmonic 328.3 1.5080   # SOURCE1 2949 0.0060
+    bond_coeff @bond:c-ca harmonic 349.7 1.4870   # SOURCE1 480 0.0055
+    bond_coeff @bond:c-cc harmonic 377.4 1.4620   # SOURCE3 132 0.0210
+    bond_coeff @bond:cc-cc harmonic 418.3 1.4290   # SOURCE1 740 0.0069
+    bond_coeff @bond:cc-cd harmonic 504.0 1.3710   # SOURCE3 523 0.0217
+    bond_coeff @bond:cc-ce harmonic 387.9 1.4532   # CORR 249
+    bond_coeff @bond:cc-cf harmonic 511.3 1.3666   # CORR 70
+    bond_coeff @bond:cc-cg harmonic 420.9 1.4270   # SOURCE1 560 0.0000
+    bond_coeff @bond:cc-ch harmonic 420.9 1.4270   # SOURCE1 560 0.0000
+    bond_coeff @bond:cc-cl harmonic 317.1 1.7359   # CORR 66
+    bond_coeff @bond:cc-cx harmonic 366.6 1.4715   # CORR 24
+    bond_coeff @bond:c-cd harmonic 377.4 1.4620   # SOURCE3 132 0.0210
+    bond_coeff @bond:c-ce harmonic 363.8 1.4740   # SOURCE1 601 0.0105
+    bond_coeff @bond:c-cf harmonic 363.8 1.4740   # SOURCE1 601 0.0105
+    bond_coeff @bond:cc-f harmonic 368.6 1.3401   # SOURCE4 24 0.0034
+    bond_coeff @bond:c-cg harmonic 389.3 1.4520   # SOURCE3 2 0.0000
+    bond_coeff @bond:c-ch harmonic 389.3 1.4520   # SOURCE3 2 same_as_c-cg
+    bond_coeff @bond:cc-h4 harmonic 350.1 1.0830   # SOURCE3 599 0.0037
+    bond_coeff @bond:cc-h5 harmonic 356.0 1.0790   # SOURCE3 40 0.0051
+    bond_coeff @bond:cc-ha harmonic 347.2 1.0850   # SOURCE3 740 0.0039
+    bond_coeff @bond:c-cl harmonic 293.5 1.7660   # SOURCE3 6 0.0250
+    bond_coeff @bond:cc-n2 harmonic 573.8 1.2917   # CORR 81
+    bond_coeff @bond:cc-n harmonic 426.0 1.3800   # SOURCE3 56 0.0109
+    bond_coeff @bond:cc-n4 harmonic 299.0 1.4930   # SOURCE4 7 0.0148
+    bond_coeff @bond:cc-na harmonic 438.8 1.3710   # SOURCE3 440 0.0144
+    bond_coeff @bond:cc-nc harmonic 431.6 1.3760   # SOURCE1 88 0.0000
+    bond_coeff @bond:cc-nd harmonic 494.6 1.3350   # SOURCE3 203 0.0239
+    bond_coeff @bond:cc-ne harmonic 427.4 1.3790   # SOURCE4 30 0.0126
+    bond_coeff @bond:cc-nf harmonic 565.4 1.2960   # CORR 23
+    bond_coeff @bond:cc-nh harmonic 449.0 1.3640   # SOURCE3 6 0.0040
+    bond_coeff @bond:cc-no harmonic 367.4 1.4262   # SOURCE4 133 0.0061
+    bond_coeff @bond:cc-oh harmonic 408.5 1.3451   # CORR 121
+    bond_coeff @bond:cc-os harmonic 376.1 1.3700   # SOURCE3 86 0.0192
+    bond_coeff @bond:cc-pd harmonic 318.2 1.7330   # SOURCE3 84 0.0161
+    bond_coeff @bond:cc-sh harmonic 257.9 1.7681   # SOURCE4 8 0.0027
+    bond_coeff @bond:cc-ss harmonic 279.3 1.7370   # SOURCE3 52 0.0194
+    bond_coeff @bond:cc-sx harmonic 231.3 1.8113   # SOURCE4 16 0.0050
+    bond_coeff @bond:cc-sy harmonic 248.1 1.7834   # CORR 55
+    bond_coeff @bond:c-cu harmonic 441.4 1.4120   # SOURCE2 1 0.0000
+    bond_coeff @bond:c-cx harmonic 350.8 1.4860   # SOURCE1 105 0.0000
+    bond_coeff @bond:c-cy harmonic 308.5 1.5290   # SOURCE1 18 0.0000
+    bond_coeff @bond:cd-cd harmonic 418.3 1.4290   # SOURCE1 740 0.0069
+    bond_coeff @bond:cd-ce harmonic 511.3 1.3666   # CORR 70
+    bond_coeff @bond:cd-cf harmonic 387.9 1.4532   # CORR 249
+    bond_coeff @bond:cd-cg harmonic 420.9 1.4270   # SOURCE1 560 0.0000
+    bond_coeff @bond:cd-ch harmonic 420.9 1.4270   # SOURCE1 560 0.0000
+    bond_coeff @bond:cd-cl harmonic 317.1 1.7359   # CORR 66
+    bond_coeff @bond:cd-cx harmonic 366.6 1.4715   # CORR 24
+    bond_coeff @bond:cd-cy harmonic 330.9 1.5054   # SOURCE4 10 0.0008
+    bond_coeff @bond:cd-h4 harmonic 350.1 1.0830   # SOURCE3 599 0.0037
+    bond_coeff @bond:cd-h5 harmonic 356.0 1.0790   # SOURCE3 40 0.0051
+    bond_coeff @bond:cd-ha harmonic 347.2 1.0850   # SOURCE3 740 0.0039
+    bond_coeff @bond:cd-n2 harmonic 573.8 1.2917   # CORR 81
+    bond_coeff @bond:cd-n harmonic 426.0 1.3800   # SOURCE3 56 0.0109
+    bond_coeff @bond:cd-na harmonic 438.8 1.3710   # SOURCE3 440 0.0144
+    bond_coeff @bond:cd-nc harmonic 494.6 1.3350   # SOURCE3 203 0.0239
+    bond_coeff @bond:cd-nd harmonic 431.6 1.3760   # SOURCE1 88 0.0000
+    bond_coeff @bond:cd-ne harmonic 565.4 1.2960   # CORR 23
+    bond_coeff @bond:cd-nh harmonic 449.0 1.3640   # SOURCE3 6 0.0040
+    bond_coeff @bond:cd-oh harmonic 408.5 1.3451   # CORR 121
+    bond_coeff @bond:cd-os harmonic 376.1 1.3700   # SOURCE3 86 0.0192
+    bond_coeff @bond:cd-pc harmonic 318.2 1.7330   # SOURCE3 84 same_as_cc-pd
+    bond_coeff @bond:cd-ss harmonic 279.3 1.7370   # SOURCE3 52 0.0194
+    bond_coeff @bond:cd-sy harmonic 248.1 1.7834   # CORR 55
+    bond_coeff @bond:ce-ce harmonic 390.5 1.4510   # SOURCE1 66 0.0060
+    bond_coeff @bond:ce-cf harmonic 562.4 1.3380   # SOURCE1 543 0.0045
+    bond_coeff @bond:ce-cg harmonic 415.6 1.4310   # SOURCE1 22 0.0000
+    bond_coeff @bond:ce-ch harmonic 415.6 1.4310   # SOURCE1 22 0.0000
+    bond_coeff @bond:ce-cl harmonic 292.6 1.7671   # SOURCE4 24 0.0062
+    bond_coeff @bond:ce-cx harmonic 337.0 1.4993   # SOURCE4 5 0.0066
+    bond_coeff @bond:ce-cy harmonic 323.0 1.5135   # SOURCE4 17 0.0024
+    bond_coeff @bond:ce-h4 harmonic 337.4 1.0919   # CORR 144
+    bond_coeff @bond:ce-ha harmonic 341.5 1.0890   # SOURCE3 55 0.0056
+    bond_coeff @bond:ce-n1 harmonic 536.1 1.3113   # CORR 13
+    bond_coeff @bond:ce-n2 harmonic 599.8 1.2790   # SOURCE1 75 0.0000
+    bond_coeff @bond:ce-n harmonic 368.9 1.4249   # CORR 136
+    bond_coeff @bond:ce-na harmonic 373.8 1.4207   # SOURCE4 5 0.0051
+    bond_coeff @bond:ce-ne harmonic 381.8 1.4140   # SOURCE3 7 0.0103
+    bond_coeff @bond:ce-nf harmonic 574.0 1.2916   # CORR 42
+    bond_coeff @bond:ce-nh harmonic 412.3 1.3901   # CORR 168
+    bond_coeff @bond:ce-oh harmonic 402.9 1.3493   # CORR 37
+    bond_coeff @bond:ce-os harmonic 372.8 1.3727   # CORR 45
+    bond_coeff @bond:ce-p2 harmonic 259.1 1.8140   # SOUECE3 1
+    bond_coeff @bond:ce-pe harmonic 256.5 1.8180   # SOURCE3 8 0.0108
+    bond_coeff @bond:ce-px harmonic 254.6 1.8210   # SOURCE3 6 0.0046
+    bond_coeff @bond:ce-py harmonic 272.3 1.7940   # SOURCE3 5 0.0045
+    bond_coeff @bond:ce-s harmonic 324.5 1.6800   # SOUECE3 1
+    bond_coeff @bond:ce-ss harmonic 243.6 1.7906   # SOURCE4 10 0.0064
+    bond_coeff @bond:ce-sx harmonic 239.7 1.7970   # SOURCE3 5 0.0082
+    bond_coeff @bond:ce-sy harmonic 248.9 1.7820   # SOURCE3 5 0.0114
+    bond_coeff @bond:c-f harmonic 387.9 1.3250   # SOURCE2 6 0.0147
+    bond_coeff @bond:cf-cf harmonic 390.5 1.4510   # SOURCE1 66 0.0060
+    bond_coeff @bond:cf-cg harmonic 415.6 1.4310   # SOURCE1 22 0.0000
+    bond_coeff @bond:cf-ch harmonic 415.6 1.4310   # SOURCE1 22 0.0000
+    bond_coeff @bond:cf-h4 harmonic 337.4 1.0919   # CORR 144
+    bond_coeff @bond:cf-ha harmonic 341.5 1.0890   # SOURCE3 55 0.0056
+    bond_coeff @bond:cf-n1 harmonic 536.1 1.3113   # CORR 13
+    bond_coeff @bond:cf-n2 harmonic 599.8 1.2790   # SOURCE1 75 same_as_ce-n2
+    bond_coeff @bond:cf-n harmonic 368.9 1.4249   # CORR 136
+    bond_coeff @bond:cf-ne harmonic 574.0 1.2916   # CORR 42
+    bond_coeff @bond:cf-nf harmonic 381.8 1.4140   # SOURCE3 7 same_as_ce-ne
+    bond_coeff @bond:cf-nh harmonic 412.3 1.3901   # CORR 168
+    bond_coeff @bond:cf-oh harmonic 402.9 1.3493   # CORR 37
+    bond_coeff @bond:cf-os harmonic 372.8 1.3727   # CORR 45
+    bond_coeff @bond:cf-p2 harmonic 259.1 1.8140   # SOUECE3 1 same_as_ce-p2
+    bond_coeff @bond:cf-pf harmonic 256.5 1.8180   # SOURCE3 8 same_as_ce-pe
+    bond_coeff @bond:cf-px harmonic 254.6 1.8210   # SOURCE3 6 same_as_ce-px
+    bond_coeff @bond:cf-py harmonic 272.3 1.7940   # SOURCE3 5 same_as_ce-py
+    bond_coeff @bond:cf-s harmonic 324.5 1.6800   # SOUECE3 1 same_as_ce-s
+    bond_coeff @bond:cf-sx harmonic 239.7 1.7970   # SOURCE3 5 same_as_ce-sx
+    bond_coeff @bond:cf-sy harmonic 248.9 1.7820   # SOURCE3 5 same_as_ce-sy
+    bond_coeff @bond:cg-cg harmonic 494.2 1.3770   # SOURCE1 42 0.0000
+    bond_coeff @bond:cg-ch harmonic 949.5 1.1910   # SOURCE1 80 0.0015
+    bond_coeff @bond:cg-n1 harmonic 994.7 1.1430   # SOURCE1 316 0.0018
+    bond_coeff @bond:cg-ne harmonic 509.5 1.3262   # SOURCE4 17 0.0009
+    bond_coeff @bond:cg-pe harmonic 429.8 1.6210   # SOURCE3 11 0.2008
+    bond_coeff @bond:c-h4 harmonic 310.5 1.1123   # SOURCE4 125 0.0023
+    bond_coeff @bond:c-h5 harmonic 319.4 1.1053   # SOURCE4 42 0.0028
+    bond_coeff @bond:c-ha harmonic 325.1 1.1010   # SOURCE3 53 0.0102
+    bond_coeff @bond:ch-ch harmonic 494.2 1.3770   # SOURCE1 42 0.0000
+    bond_coeff @bond:ch-n1 harmonic 994.7 1.1430   # SOURCE1 316 0.0018
+    bond_coeff @bond:ch-nf harmonic 509.5 1.3262   # SOURCE4 17 same_as_cg-ne
+    bond_coeff @bond:ch-pf harmonic 429.8 1.6210   # SOURCE3 11 same_as_cg-pe
+    bond_coeff @bond:c-i harmonic 198.9 2.2090   # SOURCE3 4 0.0365
+    bond_coeff @bond:cl-cl harmonic 143.3 2.2670   # SOURCE1 2 0.0395
+    bond_coeff @bond:cl-cx harmonic 301.8 1.7550   # SOURCE1 64 0.0000
+    bond_coeff @bond:cl-cy harmonic 292.0 1.7680   # SOURCE2 2 0.0070
+    bond_coeff @bond:cl-f harmonic 298.6 1.6480   # SOURCE2 2 0.0500
+    bond_coeff @bond:cl-i harmonic 163.5 2.5500   # SOURCE1 6 0.0893
+    bond_coeff @bond:cl-n1 harmonic 431.6 1.6300   # SOUECE3 1
+    bond_coeff @bond:cl-n2 harmonic 263.4 1.8190   # SOURCE3 6 0.1020
+    bond_coeff @bond:cl-n3 harmonic 290.4 1.7800   # SOURCE4 5 0.0021
+    bond_coeff @bond:cl-n harmonic 344.2 1.7140   # SOURCE4 5 0.0005
+    bond_coeff @bond:cl-n4 harmonic 311.1 1.7530   # SOURCE3 4 0.0098
+    bond_coeff @bond:cl-na harmonic 253.2 1.8350   # SOURCE3 7 0.2083
+    bond_coeff @bond:cl-nh harmonic 303.2 1.7630   # SOURCE3 1 0.0000
+    bond_coeff @bond:cl-no harmonic 250.1 1.8400   # SOURCE2 1 0.0000
+    bond_coeff @bond:cl-o harmonic 557.6 1.4830   # SOURCE3 4 0.0000
+    bond_coeff @bond:cl-oh harmonic 309.7 1.6900   # SOURCE2 1 0.0000
+    bond_coeff @bond:cl-os harmonic 278.8 1.7300   # SOURCE3 4 0.0000
+    bond_coeff @bond:cl-p2 harmonic 217.5 2.0700   # SOURCE3 6 0.0108
+    bond_coeff @bond:cl-p3 harmonic 249.4 2.0080   # SOURCE1 111 0.0000
+    bond_coeff @bond:cl-p4 harmonic 249.4 2.0080   # SOURCE1 111 0.0000
+    bond_coeff @bond:cl-p5 harmonic 249.4 2.0080   # SOURCE1 111 0.0000
+    bond_coeff @bond:cl-pb harmonic 255.6 1.9970   # SOURCE1 46 0.0000
+    bond_coeff @bond:cl-s harmonic 208.7 2.0720   # SOURCE1 6 0.0000
+    bond_coeff @bond:cl-s2 harmonic 172.7 2.1610   # SOURCE2 1 0.0000
+    bond_coeff @bond:cl-s4 harmonic 208.7 2.0720   # SOURCE1 6 0.0000
+    bond_coeff @bond:cl-s6 harmonic 208.7 2.0720   # SOURCE1 6 0.0000
+    bond_coeff @bond:cl-sh harmonic 208.7 2.0720   # SOURCE1 6 0.0000
+    bond_coeff @bond:cl-ss harmonic 208.7 2.0720   # SOURCE1 6 0.0000
+    bond_coeff @bond:cl-sx harmonic 208.7 2.0720   # SOURCE1 6 0.0000
+    bond_coeff @bond:cl-sy harmonic 208.7 2.0720   # SOURCE1 6 0.0000
+    bond_coeff @bond:c-n2 harmonic 374.6 1.4200   # SOUECE3 1
+    bond_coeff @bond:c-n4 harmonic 255.5 1.5460   # SOURCE3 4 0.0388
+    bond_coeff @bond:c-n harmonic 478.2 1.3450   # SOURCE1 1235 0.0215
+    bond_coeff @bond:c-nc harmonic 412.1 1.3906   # CORR 124
+    bond_coeff @bond:c-nd harmonic 412.1 1.3906   # CORR 124
+    bond_coeff @bond:c-ne harmonic 408.2 1.3932   # CORR 52
+    bond_coeff @bond:c-nf harmonic 408.2 1.3932   # CORR 52
+    bond_coeff @bond:c-no harmonic 260.1 1.5400   # SOUECE3 1
+    bond_coeff @bond:c-o harmonic 648.0 1.2140   # SOURCE1 3682 0.0165
+    bond_coeff @bond:c-oh harmonic 466.4 1.3060   # SOURCE1 271 0.0041
+    bond_coeff @bond:c-os harmonic 411.3 1.3430   # SOURCE1 1044 0.0171
+    bond_coeff @bond:c-p2 harmonic 210.3 1.9000   # SOUECE3 1
+    bond_coeff @bond:c-p3 harmonic 219.0 1.8830   # SOURCE3 6 0.0129
+    bond_coeff @bond:c-p4 harmonic 220.6 1.8800   # SOUECE3 1
+    bond_coeff @bond:c-p5 harmonic 219.8 1.8815   # SOURCE4 11 0.0078
+    bond_coeff @bond:cp-cp harmonic 346.5 1.4900   # SOURCE1 242 0.0010
+    bond_coeff @bond:cp-cq harmonic 419.3 1.4282   # SOURCE4 7 0.0034
+    bond_coeff @bond:c-pe harmonic 204.9 1.9110   # SOURCE3 3 0.0025
+    bond_coeff @bond:c-pf harmonic 204.9 1.9110   # SOURCE3 3 same_as_c-pe
+    bond_coeff @bond:cp-na harmonic 420.5 1.3840   # SOURCE4 7 0.0181
+    bond_coeff @bond:cp-nb harmonic 486.7 1.3398   # SOURCE4 70 0.0062
+    bond_coeff @bond:c-px harmonic 208.3 1.9040   # SOURCE3 1 0.0000
+    bond_coeff @bond:c-py harmonic 227.6 1.8670   # SOURCE3 6 0.0199
+    bond_coeff @bond:cq-cq harmonic 346.5 1.4900   # SOURCE1 242 0.0010
+    bond_coeff @bond:c-s harmonic 328.9 1.6750   # SOURCE1 401 0.0128
+    bond_coeff @bond:c-s4 harmonic 200.4 1.8700   # SOUECE3 1
+    bond_coeff @bond:c-s6 harmonic 200.4 1.8700   # SOUECE3 1
+    bond_coeff @bond:c-sh harmonic 249.6 1.7810   # SOURCE3 6 0.0171
+    bond_coeff @bond:c-ss harmonic 261.9 1.7620   # SOURCE1 20 0.0000
+    bond_coeff @bond:c-sx harmonic 193.3 1.8850   # SOURCE3 5 0.0088
+    bond_coeff @bond:c-sy harmonic 202.8 1.8650   # SOURCE3 5 0.0085
+    bond_coeff @bond:cu-cu harmonic 653.7 1.2940   # SOURCE1 10 0.0000
+    bond_coeff @bond:cu-cx harmonic 327.3 1.5090   # SOURCE1 20 0.0000
+    bond_coeff @bond:cu-ha harmonic 353.0 1.0810   # SOURCE2 3 0.0111
+    bond_coeff @bond:cv-cv harmonic 568.1 1.3350   # SOURCE1 25 0.0000
+    bond_coeff @bond:cv-cy harmonic 323.5 1.5130   # SOURCE1 50 0.0000
+    bond_coeff @bond:cv-ha harmonic 344.3 1.0870   # SOURCE3 2 0.0000
+    bond_coeff @bond:cx-cv harmonic 328.3 1.5080   # SOURCE1 2536 as
+    bond_coeff @bond:cx-cx harmonic 337.3 1.4990   # SOURCE1 1204 0.0183
+    bond_coeff @bond:cx-cy harmonic 321.5 1.5150   # SOURCE3 2 0.0000
+    bond_coeff @bond:cx-f harmonic 347.2 1.3580   # SOURCE2 3 0.0050
+    bond_coeff @bond:cx-h1 harmonic 344.3 1.0870   # SOURCE3 10 0.0017
+    bond_coeff @bond:cx-h2 harmonic 350.1 1.0830   # SOURCE3 2 0.0000
+    bond_coeff @bond:cx-hc harmonic 345.8 1.0860   # SOURCE3 44 0.0011
+    bond_coeff @bond:cx-hx harmonic 347.2 1.0850   # SOURCE4 5 0.0002
+    bond_coeff @bond:cx-n2 harmonic 309.1 1.4820   # SOURCE3 2 0.0000
+    bond_coeff @bond:cx-n3 harmonic 318.7 1.4720   # SOURCE1 134 0.0000
+    bond_coeff @bond:cx-n harmonic 350.6 1.4411   # SOURCE4 11 0.0092
+    bond_coeff @bond:cx-na harmonic 329.0 1.4616   # SOURCE4 11 0.0016
+    bond_coeff @bond:cx-nh harmonic 336.7 1.4541   # SOURCE4 83 0.0076
+    bond_coeff @bond:cx-oh harmonic 387.4 1.3610   # SOURCE3 3 0.0018
+    bond_coeff @bond:cx-os harmonic 320.1 1.4200   # SOURCE3 7 0.0222
+    bond_coeff @bond:cx-p3 harmonic 227.6 1.8670   # SOURCE2 1 0.0000
+    bond_coeff @bond:cx-s4 harmonic 225.3 1.8220   # SOURCE2 1 0.0000
+    bond_coeff @bond:cx-s6 harmonic 283.7 1.7310   # SOURCE2 1 0.0000
+    bond_coeff @bond:cx-ss harmonic 229.2 1.8150   # SOURCE2 1 0.0000
+    bond_coeff @bond:cy-cy harmonic 286.8 1.5540   # SOURCE1 742 0.0041
+    bond_coeff @bond:cy-f harmonic 355.5 1.3509   # SOURCE4 8 0.0047
+    bond_coeff @bond:cy-h1 harmonic 330.4 1.0970   # SOURCE3 17 0.0058
+    bond_coeff @bond:cy-h2 harmonic 335.8 1.0931   # SOURCE4 80 0.0019
+    bond_coeff @bond:cy-hc harmonic 334.5 1.0940   # SOURCE3 63 0.0014
+    bond_coeff @bond:cy-n harmonic 321.3 1.4693   # SOURCE4 250 0.0102
+    bond_coeff @bond:cy-n3 harmonic 307.2 1.4840   # SOURCE1 21 0.0000
+    bond_coeff @bond:cy-oh harmonic 325.2 1.4150   # SOURCE3 2 0.0000
+    bond_coeff @bond:cy-os harmonic 308.6 1.4316   # SOURCE4 23 0.0136
+    bond_coeff @bond:cy-s6 harmonic 209.6 1.8514   # SOURCE4 9 0.0166
+    bond_coeff @bond:cy-ss harmonic 211.3 1.8481   # SOURCE4 78 0.0080
+    bond_coeff @bond:cz-nh harmonic 487.8 1.3391   # SOURCE4 32 0.0045
+    bond_coeff @bond:f-n1 harmonic 375.7 1.4100   # SOUECE3 1
+    bond_coeff @bond:f-n2 harmonic 337.5 1.4440   # SOURCE3 5 0.0377
+    bond_coeff @bond:f-n3 harmonic 380.6 1.4060   # SOURCE1 9 0.0000
+    bond_coeff @bond:f-n harmonic 391.7 1.3970   # SOURCE3 3 0.0112
+    bond_coeff @bond:f-n4 harmonic 526.8 1.3080   # SOURCE3 2 0.0000
+    bond_coeff @bond:f-na harmonic 374.5 1.4110   # SOURCE3 7 0.0611
+    bond_coeff @bond:f-nh harmonic 357.1 1.4260   # SOURCE3 3 0.0085
+    bond_coeff @bond:f-no harmonic 314.4 1.4670   # SOURCE2 1 0.0000
+    bond_coeff @bond:f-o harmonic 442.2 1.3300   # SOUECE3 1
+    bond_coeff @bond:f-oh harmonic 305.4 1.4440   # SOURCE3 1 0.0000
+    bond_coeff @bond:f-os harmonic 326.2 1.4230   # SOURCE3 2 0.0000
+    bond_coeff @bond:f-p2 harmonic 287.3 1.5360   # SOURCE3 7 0.2054
+    bond_coeff @bond:f-p3 harmonic 254.5 1.5780   # SOURCE2 8 0.0103
+    bond_coeff @bond:f-p4 harmonic 246.0 1.5900   # SOUECE3 1
+    bond_coeff @bond:f-p5 harmonic 253.8 1.5790   # SOURCE1 72 0.0000
+    bond_coeff @bond:f-s2 harmonic 244.4 1.6430   # SOURCE2 1 0.0000
+    bond_coeff @bond:f-s harmonic 233.3 1.6600   # SOUECE3 1
+    bond_coeff @bond:f-s4 harmonic 282.4 1.5910   # SOURCE2 4 0.0065
+    bond_coeff @bond:f-s6 harmonic 312.1 1.5560   # SOURCE2 5 0.0220
+    bond_coeff @bond:f-sh harmonic 240.4 1.6490   # SOURCE3 1 0.0000
+    bond_coeff @bond:f-ss harmonic 250.5 1.6340   # SOURCE3 3 0.0156
+    bond_coeff @bond:hn-n1 harmonic 455.1 0.9860   # SOURCE2 1 0.0000
+    bond_coeff @bond:hn-n2 harmonic 375.5 1.0290   # SOURCE3 108 0.0096
+    bond_coeff @bond:hn-n3 harmonic 394.1 1.0180   # SOURCE3 157 0.0086
+    bond_coeff @bond:hn-n harmonic 410.2 1.0090   # SOURCE3 149 0.0098
+    bond_coeff @bond:hn-n4 harmonic 369.0 1.0330   # SOURCE3 264 0.0082
+    bond_coeff @bond:hn-na harmonic 406.6 1.0110   # SOURCE3 46 0.0107
+    bond_coeff @bond:hn-nh harmonic 401.2 1.0140   # SOURCE3 209 0.0091
+    bond_coeff @bond:hn-no harmonic 385.6 1.0230   # SOURCE3 1 0.0000
+    bond_coeff @bond:ho-o harmonic 357.9 0.9810   # SOURCE3 1 0.0000
+    bond_coeff @bond:ho-oh harmonic 369.6 0.9740   # SOURCE3 367 0.0105
+    bond_coeff @bond:hp-p2 harmonic 385.1 1.3360   # SOURCE3 87 0.1706
+    bond_coeff @bond:hp-p3 harmonic 303.1 1.4090   # SOURCE3 101 0.0617
+    bond_coeff @bond:hp-p4 harmonic 368.7 1.3490   # SOURCE3 17 0.1577
+    bond_coeff @bond:hp-p5 harmonic 305.0 1.4070   # SOURCE3 7 0.0062
+    bond_coeff @bond:hs-s harmonic 286.4 1.3530   # SOURCE3 1 0.0000
+    bond_coeff @bond:hs-s4 harmonic 266.4 1.3750   # SOURCE3 5 0.0004
+    bond_coeff @bond:hs-s6 harmonic 280.8 1.3590   # SOURCE3 5 0.0015
+    bond_coeff @bond:hs-sh harmonic 302.2 1.3370   # SOURCE3 98 0.0486
+    bond_coeff @bond:i-i harmonic 109.2 2.9170   # SOURCE1 1 0.0000
+    bond_coeff @bond:i-n1 harmonic 302.1 2.0600   # SOUECE3 1
+    bond_coeff @bond:i-n2 harmonic 182.6 2.3040   # SOURCE3 6 0.1186
+    bond_coeff @bond:i-n harmonic 278.3 2.0980   # SOURCE3 5 0.0156
+    bond_coeff @bond:i-n3 harmonic 231.8 2.1850   # SOURCE3 3 0.0437
+    bond_coeff @bond:i-n4 harmonic 246.6 2.1550   # SOURCE3 3 0.0168
+    bond_coeff @bond:i-na harmonic 260.5 2.1290   # SOURCE3 8 0.1276
+    bond_coeff @bond:i-nh harmonic 249.2 2.1500   # SOURCE3 1 0.0000
+    bond_coeff @bond:i-no harmonic 211.0 2.2310   # SOURCE3 1 0.0000
+    bond_coeff @bond:i-o harmonic 323.8 1.9800   # SOUECE3 1
+    bond_coeff @bond:i-oh harmonic 247.9 2.1010   # SOURCE3 2 0.0000
+    bond_coeff @bond:i-os harmonic 233.6 2.1290   # SOURCE3 3 0.0146
+    bond_coeff @bond:i-p2 harmonic 108.2 2.6430   # SOURCE3 6 0.0297
+    bond_coeff @bond:i-p3 harmonic 123.6 2.5660   # SOURCE3 3 0.0016
+    bond_coeff @bond:i-p4 harmonic 183.0 2.3520   # SOURCE3 4 0.2600
+    bond_coeff @bond:i-p5 harmonic 117.3 2.5960   # SOURCE3 3 0.0143
+    bond_coeff @bond:i-s harmonic 175.1 2.4300   # SOUECE3 1
+    bond_coeff @bond:i-s4 harmonic 82.8 2.8700   # SOUECE3 1
+    bond_coeff @bond:i-s6 harmonic 82.8 2.8700   # SOURCE3 1 0.0000
+    bond_coeff @bond:i-sh harmonic 138.5 2.5600   # SOUECE3 1
+    bond_coeff @bond:i-ss harmonic 135.9 2.5710   # SOURCE3 3 0.0065
+    bond_coeff @bond:n1-n1 harmonic 1221.7 1.1240   # SOURCE1 19 0.0000
+    bond_coeff @bond:n1-n2 harmonic 857.4 1.2160   # SOURCE1 19 0.0000
+    bond_coeff @bond:n1-n3 harmonic 535.7 1.3500   # SOUECE3 1
+    bond_coeff @bond:n1-n4 harmonic 518.2 1.3600   # SOUECE3 1
+    bond_coeff @bond:n1-na harmonic 535.7 1.3500   # SOUECE3 1
+    bond_coeff @bond:n1-nc harmonic 857.4 1.2160   # SOURCE1 38 0.0000
+    bond_coeff @bond:n1-nd harmonic 857.4 1.2160   # SOURCE1 38 0.0000
+    bond_coeff @bond:n1-ne harmonic 751.9 1.2520   # SOURCE2 1 0.0000
+    bond_coeff @bond:n1-nf harmonic 751.9 1.2520   # SOURCE2 1 same_as_n1-ne
+    bond_coeff @bond:n1-nh harmonic 553.9 1.3400   # SOUECE3 1
+    bond_coeff @bond:n1-no harmonic 454.8 1.4000   # SOUECE3 1
+    bond_coeff @bond:n1-o harmonic 617.5 1.2770   # SOURCE3 5 0.0438
+    bond_coeff @bond:n1-oh harmonic 569.8 1.3000   # SOUECE3 1
+    bond_coeff @bond:n1-os harmonic 550.5 1.3100   # SOUECE3 1
+    bond_coeff @bond:n1-p2 harmonic 358.8 1.6780   # SOURCE3 2 0.0282
+    bond_coeff @bond:n1-p3 harmonic 376.7 1.6600   # SOUECE3 1
+    bond_coeff @bond:n1-p4 harmonic 353.0 1.6800   # SOURCE3 0
+    bond_coeff @bond:n1-p5 harmonic 482.7 1.5710   # SOURCE1 132 0.0000
+    bond_coeff @bond:n1-s2 harmonic 604.3 1.4490   # SOURCE2 2 0.0010
+    bond_coeff @bond:n1-s harmonic 328.7 1.6590   # SOURCE3 6 0.0789
+    bond_coeff @bond:n1-s4 harmonic 336.8 1.6500   # SOUECE3 1
+    bond_coeff @bond:n1-s6 harmonic 670.3 1.4160   # SOURCE2 2 0.0000
+    bond_coeff @bond:n1-sh harmonic 376.1 1.6100   # SOUECE3 1
+    bond_coeff @bond:n1-ss harmonic 376.1 1.6100   # SOUECE3 1
+    bond_coeff @bond:n2-n2 harmonic 702.7 1.2710   # SOURCE3 27 0.0347
+    bond_coeff @bond:n2-n3 harmonic 574.8 1.3290   # SOURCE2 1 0.0000
+    bond_coeff @bond:n2-n4 harmonic 200.8 1.6790   # SOURCE3 7 0.3138
+    bond_coeff @bond:n2-na harmonic 503.9 1.3685   # SOURCE4 18 0.0066
+    bond_coeff @bond:n2-nc harmonic 743.9 1.2550   # SOURCE1 13 0.0000
+    bond_coeff @bond:n2-nd harmonic 743.9 1.2550   # SOURCE1 13 same_as_n2_nc
+    bond_coeff @bond:n2-ne harmonic 685.5 1.2780   # SOURCE3 30 0.0302
+    bond_coeff @bond:n2-nf harmonic 685.5 1.2780   # SOURCE3 30 same_as_n2-ne
+    bond_coeff @bond:n2-nh harmonic 525.1 1.3560   # SOURCE3 22 0.0300
+    bond_coeff @bond:n2-no harmonic 231.9 1.6260   # SOURCE3 4 0.1933
+    bond_coeff @bond:n2-o harmonic 789.9 1.2090   # SOURCE3 20 0.0344
+    bond_coeff @bond:n2-oh harmonic 416.2 1.3940   # SOURCE1 67 0.0000
+    bond_coeff @bond:n2-os harmonic 400.5 1.4060   # SOURCE3 10 0.0147
+    bond_coeff @bond:n2-p2 harmonic 438.3 1.6050   # SOURCE3 35 0.0737
+    bond_coeff @bond:n2-p3 harmonic 286.5 1.7640   # SOURCE3 7 0.0374
+    bond_coeff @bond:n2-p4 harmonic 317.7 1.7240   # SOUECE3 1
+    bond_coeff @bond:n2-p5 harmonic 445.8 1.5990   # SOURCE1 7 0.0000
+    bond_coeff @bond:n2-pe harmonic 527.9 1.5400   # SOURCE3 20 0.1392
+    bond_coeff @bond:n2-pf harmonic 527.9 1.5400   # SOURCE3 20 same_as_n2-pe
+    bond_coeff @bond:n2-s2 harmonic 499.0 1.5120   # SOURCE2 1 0.0000
+    bond_coeff @bond:n2-s4 harmonic 376.1 1.6100   # SOUECE3 1
+    bond_coeff @bond:n2-s harmonic 458.1 1.5410   # SOURCE1 37 0.0000
+    bond_coeff @bond:n2-s6 harmonic 444.6 1.5513   # SOURCE4 5 0.0011
+    bond_coeff @bond:n2-sh harmonic 266.6 1.7380   # SOURCE3 5 0.0511
+    bond_coeff @bond:n2-ss harmonic 331.4 1.6560   # SOURCE1 36 0.0000
+    bond_coeff @bond:n3-n3 harmonic 383.6 1.4540   # SOURCE1 44 0.0000
+    bond_coeff @bond:n3-n4 harmonic 434.9 1.4140   # SOURCE1 13 0.0000
+    bond_coeff @bond:n3-na harmonic 426.7 1.4200   # SOURCE1 68 0.0000
+    bond_coeff @bond:n3-nh harmonic 426.7 1.4200   # SOURCE1 68 0.0000
+    bond_coeff @bond:n3-no harmonic 394.5 1.4450   # SOURCE3 3 0.0208
+    bond_coeff @bond:n3-o harmonic 564.0 1.3030   # SOURCE3 4 0.1217
+    bond_coeff @bond:n3-oh harmonic 413.5 1.3960   # SOURCE1 28 0.0000
+    bond_coeff @bond:n3-os harmonic 359.6 1.4400   # SOURCE1 34 0.0315
+    bond_coeff @bond:n3-p2 harmonic 366.6 1.6700   # SOUECE3 1
+    bond_coeff @bond:n3-p3 harmonic 312.8 1.7300   # SOURCE1 40 0.0000
+    bond_coeff @bond:n3-p4 harmonic 341.1 1.6970   # SOURCE1 88 0.0000
+    bond_coeff @bond:n3-p5 harmonic 373.6 1.6630   # SOURCE1 501 0.0086
+    bond_coeff @bond:n3-py harmonic 338.1 1.7003   # SOURCE4 6 0.0044
+    bond_coeff @bond:n3-s harmonic 232.3 1.7920   # SOURCE3 3 0.0178
+    bond_coeff @bond:n3-s4 harmonic 251.3 1.7610   # SOURCE3 6 0.0766
+    bond_coeff @bond:n3-s6 harmonic 353.8 1.6320   # SOURCE1 99 0.0136
+    bond_coeff @bond:n3-sh harmonic 265.9 1.7390   # SOURCE3 3 0.0154
+    bond_coeff @bond:n3-ss harmonic 277.9 1.7220   # SOURCE3 5 0.0207
+    bond_coeff @bond:n3-sy harmonic 297.3 1.6964   # SOURCE4 226 0.0081
+    bond_coeff @bond:n4-n4 harmonic 349.9 1.4840   # SOURCE3 4 0.0089
+    bond_coeff @bond:n4-na harmonic 407.0 1.4350   # SOURCE3 9 0.0390
+    bond_coeff @bond:n4-nh harmonic 369.7 1.4660   # SOURCE3 5 0.0108
+    bond_coeff @bond:n4-no harmonic 354.2 1.4800   # SOUECE3 1
+    bond_coeff @bond:n4-o harmonic 463.6 1.3610   # SOURCE3 3 0.0041
+    bond_coeff @bond:n4-oh harmonic 408.2 1.4000   # SOURCE3 3 0.0115
+    bond_coeff @bond:n4-os harmonic 381.8 1.4210   # SOURCE3 5 0.0249
+    bond_coeff @bond:n4-p2 harmonic 185.9 1.9420   # SOURCE3 10 0.0643
+    bond_coeff @bond:n4-p3 harmonic 215.1 1.8800   # SOURCE3 5 0.0146
+    bond_coeff @bond:n4-p4 harmonic 187.6 1.9380   # SOURCE3 1 0.0000
+    bond_coeff @bond:n4-p5 harmonic 242.9 1.8300   # SOURCE3 5 0.0087
+    bond_coeff @bond:n4-py harmonic 204.2 1.9020   # SOURCE3 4 0.0000
+    bond_coeff @bond:n4-s harmonic 210.3 1.8320   # SOURCE3 3 0.0004
+    bond_coeff @bond:n4-s4 harmonic 151.0 1.9720   # SOURCE3 3 0.0198
+    bond_coeff @bond:n4-s6 harmonic 172.7 1.9140   # SOURCE3 5 0.0432
+    bond_coeff @bond:n4-sh harmonic 221.5 1.8110   # SOURCE3 3 0.0027
+    bond_coeff @bond:n4-ss harmonic 221.0 1.8120   # SOURCE3 5 0.0064
+    bond_coeff @bond:na-na harmonic 453.3 1.4010   # SOURCE1 40 0.0000
+    bond_coeff @bond:na-nb harmonic 546.5 1.3440   # SOURCE4 5 0.0070
+    bond_coeff @bond:na-nc harmonic 535.7 1.3500   # SOURCE3 152 0.0180
+    bond_coeff @bond:na-nd harmonic 535.7 1.3500   # SOURCE3 152 0.0180
+    bond_coeff @bond:na-nh harmonic 453.3 1.4010   # SOURCE1 40 0.0000
+    bond_coeff @bond:na-no harmonic 401.9 1.4390   # SOURCE3 9 0.0289
+    bond_coeff @bond:na-o harmonic 644.3 1.2650   # SOURCE1 25 0.0347
+    bond_coeff @bond:na-oh harmonic 412.2 1.3970   # SOURCE3 9 0.0217
+    bond_coeff @bond:na-os harmonic 355.2 1.4440   # SOURCE3 45 0.0423
+    bond_coeff @bond:na-p2 harmonic 297.8 1.7490   # SOURCE3 11 0.0192
+    bond_coeff @bond:na-p3 harmonic 288.0 1.7620   # SOURCE3 8 0.0113
+    bond_coeff @bond:na-p4 harmonic 492.4 1.5640   # SOURCE3 5 0.2161
+    bond_coeff @bond:na-p5 harmonic 325.3 1.7150   # SOURCE3 11 0.0238
+    bond_coeff @bond:na-pc harmonic 311.1 1.7320   # SOURCE3 81 0.0207
+    bond_coeff @bond:na-pd harmonic 311.1 1.7320   # SOURCE3 81 same_as_na-pc
+    bond_coeff @bond:na-py harmonic 327.8 1.7120   # SOURCE3 2 0.0000
+    bond_coeff @bond:na-s harmonic 248.7 1.7650   # SOURCE3 8 0.0095
+    bond_coeff @bond:na-s4 harmonic 231.7 1.7930   # SOURCE3 10 0.0421
+    bond_coeff @bond:na-s6 harmonic 274.3 1.7270   # SOURCE3 10 0.0201
+    bond_coeff @bond:na-sh harmonic 278.6 1.7210   # SOURCE3 9 0.0113
+    bond_coeff @bond:na-ss harmonic 270.1 1.7330   # SOURCE3 38 0.0412
+    bond_coeff @bond:na-sy harmonic 274.3 1.7270   # SOURCE3 1
+    bond_coeff @bond:nb-nb harmonic 550.2 1.3420   # SOURCE1 15 0.0314
+    bond_coeff @bond:nb-pb harmonic 461.1 1.5870   # SOURCE1 162 0.0091
+    bond_coeff @bond:nc-nc harmonic 486.8 1.3790   # SOURCE3 9 0.0164
+    bond_coeff @bond:nc-nd harmonic 602.9 1.3150   # SOURCE3 9 0.0221
+    bond_coeff @bond:nc-os harmonic 414.9 1.3950   # SOURCE1 46 0.0188
+    bond_coeff @bond:nc-ss harmonic 433.5 1.5600   # SOURCE1 74 0.0000
+    bond_coeff @bond:nc-sy harmonic 439.8 1.5550   # SOURCE3 2
+    bond_coeff @bond:nd-nd harmonic 486.8 1.3790   # SOURCE3 9 0.0164
+    bond_coeff @bond:nd-os harmonic 414.9 1.3950   # SOURCE1 46 0.0188
+    bond_coeff @bond:nd-ss harmonic 433.5 1.5600   # SOURCE1 74 0.0000
+    bond_coeff @bond:nd-sy harmonic 439.8 1.5550   # SOURCE3 2
+    bond_coeff @bond:ne-ne harmonic 355.3 1.4790   # SOURCE3 19 0.1705
+    bond_coeff @bond:ne-nf harmonic 721.6 1.2635   # SOURCE4 25 0.0034
+    bond_coeff @bond:ne-o harmonic 736.4 1.2280   # SOURCE3 40 0.0255
+    bond_coeff @bond:ne-p2 harmonic 493.9 1.5630   # SOURCE3 14 0.1325
+    bond_coeff @bond:ne-pe harmonic 327.8 1.7120   # SOURCE3 28 0.1076
+    bond_coeff @bond:ne-px harmonic 336.6 1.7020   # SOURCE3 11 0.0883
+    bond_coeff @bond:ne-py harmonic 425.4 1.6157   # SOURCE4 10 0.0094
+    bond_coeff @bond:ne-s harmonic 463.5 1.5370   # SOURCE3 22 0.1708
+    bond_coeff @bond:ne-sx harmonic 207.3 1.8380   # SOURCE3 7 0.1060
+    bond_coeff @bond:ne-sy harmonic 257.1 1.7520   # SOURCE3 7 0.0814
+    bond_coeff @bond:nf-nf harmonic 355.3 1.4790   # SOURCE3 19 same_as_ne-ne
+    bond_coeff @bond:nf-o harmonic 736.4 1.2280   # SOURCE3 40 same_as_ne-o
+    bond_coeff @bond:nf-p2 harmonic 493.9 1.5630   # SOURCE3 14 same_as_ne-p2
+    bond_coeff @bond:nf-pf harmonic 327.8 1.7120   # SOURCE3 28 same_as_ne-pe
+    bond_coeff @bond:nf-px harmonic 336.6 1.7020   # SOURCE3 11 same_as_ne-px
+    bond_coeff @bond:nf-py harmonic 425.4 1.6157   # SOURCE4 10 same_as_ne-py
+    bond_coeff @bond:nf-s harmonic 463.5 1.5370   # SOURCE3 22 same_as_ne-s
+    bond_coeff @bond:nf-sx harmonic 207.3 1.8380   # SOURCE3 7 same_as_ne-sx
+    bond_coeff @bond:nf-sy harmonic 257.1 1.7520   # SOURCE3 7 same_as_ne-sy
+    bond_coeff @bond:nh-nh harmonic 453.3 1.4010   # SOURCE1 40 0.0000
+    bond_coeff @bond:nh-no harmonic 477.4 1.3850   # SOURCE4 7 0.0036
+    bond_coeff @bond:nh-o harmonic 596.2 1.2870   # SOURCE3 3 0.0450
+    bond_coeff @bond:nh-oh harmonic 389.9 1.4144   # SOURCE4 19 0.0064
+    bond_coeff @bond:nh-os harmonic 387.8 1.4161   # SOURCE4 6 0.0039
+    bond_coeff @bond:nh-p2 harmonic 357.8 1.6790   # SOURCE3 17 0.0872
+    bond_coeff @bond:nh-p3 harmonic 312.8 1.7300   # SOURCE3 3 0.0016
+    bond_coeff @bond:nh-p4 harmonic 333.1 1.7060   # SOURCE3 3 0.0008
+    bond_coeff @bond:nh-p5 harmonic 365.6 1.6710   # SOURCE3 3 0.0007
+    bond_coeff @bond:nh-s harmonic 237.0 1.7840   # SOURCE3 3 0.0076
+    bond_coeff @bond:nh-s4 harmonic 259.1 1.7490   # SOURCE3 3 0.0203
+    bond_coeff @bond:nh-s6 harmonic 297.2 1.6965   # SOURCE4 33 0.0062
+    bond_coeff @bond:nh-sh harmonic 288.3 1.7080   # SOURCE3 1 0.0000
+    bond_coeff @bond:nh-ss harmonic 288.3 1.7080   # SOURCE1 52 0.0015
+    bond_coeff @bond:nh-sy harmonic 283.5 1.7144   # SOURCE4 80 0.0066
+    bond_coeff @bond:n-n1 harmonic 553.9 1.3400   # SOUECE3 1
+    bond_coeff @bond:n-n2 harmonic 499.7 1.3710   # SOURCE3 9 0.0200
+    bond_coeff @bond:n-n3 harmonic 443.3 1.4080   # SOURCE3 5 0.0087
+    bond_coeff @bond:n-n4 harmonic 410.8 1.4320   # SOURCE3 5 0.0098
+    bond_coeff @bond:n-n harmonic 469.7 1.3900   # SOURCE3 5 0.0038
+    bond_coeff @bond:n-na harmonic 486.8 1.3790   # SOURCE3 11 0.0071
+    bond_coeff @bond:n-nc harmonic 523.7 1.3568   # CORR 76
+    bond_coeff @bond:n-nd harmonic 523.7 1.3568   # CORR 76
+    bond_coeff @bond:n-nh harmonic 451.2 1.4025   # SOURCE4 20 0.0074
+    bond_coeff @bond:n-no harmonic 381.2 1.4560   # SOURCE3 4 0.0327
+    bond_coeff @bond:n-o harmonic 646.6 1.2640   # SOURCE3 9 0.0381
+    bond_coeff @bond:n-oh harmonic 395.4 1.4100   # SOURCE3 6 0.0106
+    bond_coeff @bond:no-no harmonic 138.3 1.8240   # SOURCE3 1 0.0000
+    bond_coeff @bond:no-o harmonic 761.2 1.2190   # SOURCE1 1838 0.0049
+    bond_coeff @bond:no-oh harmonic 400.5 1.4060   # SOURCE2 1 0.0000
+    bond_coeff @bond:no-os harmonic 379.5 1.4229   # SOURCE4 53 0.0076
+    bond_coeff @bond:no-p2 harmonic 306.3 1.7380   # SOURCE3 10 0.2231
+    bond_coeff @bond:no-p3 harmonic 234.7 1.8440   # SOURCE3 3 0.0005
+    bond_coeff @bond:no-p4 harmonic 220.4 1.8700   # SOURCE3 3 0.0006
+    bond_coeff @bond:no-p5 harmonic 240.5 1.8340   # SOURCE3 4 0.0020
+    bond_coeff @bond:no-s harmonic 263.8 1.7420   # SOURCE3 2 0.0000
+    bond_coeff @bond:n-os harmonic 395.0 1.4103   # SOURCE4 30 0.0112
+    bond_coeff @bond:no-s4 harmonic 143.0 1.9960   # SOURCE3 3 0.0313
+    bond_coeff @bond:no-s6 harmonic 149.6 1.9760   # SOURCE3 3 0.0520
+    bond_coeff @bond:no-sh harmonic 225.4 1.8040   # SOURCE3 1 0.0000
+    bond_coeff @bond:no-ss harmonic 212.4 1.8280   # SOURCE3 3 0.0244
+    bond_coeff @bond:n-p2 harmonic 310.3 1.7330   # SOURCE3 8 0.0217
+    bond_coeff @bond:n-p3 harmonic 282.2 1.7700   # SOURCE3 9 0.0118
+    bond_coeff @bond:n-p4 harmonic 309.5 1.7340   # SOURCE3 1 0.0000
+    bond_coeff @bond:n-p5 harmonic 331.3 1.7080   # SOURCE4 6 0.0022
+    bond_coeff @bond:n-pc harmonic 304.8 1.7400   # SOURCE3 3 0.0010
+    bond_coeff @bond:n-pd harmonic 304.8 1.7400   # SOURCE3 3 same_as_n-pc
+    bond_coeff @bond:n-s harmonic 247.5 1.7670   # SOURCE3 3 0.0011
+    bond_coeff @bond:n-s4 harmonic 238.2 1.7820   # SOURCE3 4 0.0214
+    bond_coeff @bond:n-s6 harmonic 283.0 1.7151   # SOURCE4 13 0.0138
+    bond_coeff @bond:n-sh harmonic 273.6 1.7280   # SOURCE3 4 0.0128
+    bond_coeff @bond:n-ss harmonic 281.6 1.7170   # SOURCE3 7 0.0133
+    bond_coeff @bond:n-sy harmonic 282.9 1.7152   # SOURCE4 51 0.0079
+    bond_coeff @bond:oh-oh harmonic 340.5 1.4690   # SOURCE3 1 0.0000
+    bond_coeff @bond:oh-os harmonic 355.8 1.4547   # SOURCE4 19 0.0050
+    bond_coeff @bond:oh-p2 harmonic 316.8 1.6300   # SOURCE3 8 0.0916
+    bond_coeff @bond:oh-p3 harmonic 278.8 1.6770   # SOURCE3 3 0.0148
+    bond_coeff @bond:oh-p4 harmonic 307.4 1.6410   # SOURCE3 4 0.0092
+    bond_coeff @bond:oh-p5 harmonic 321.2 1.6250   # SOURCE3 92 0.0451
+    bond_coeff @bond:oh-py harmonic 332.1 1.6130   # SOURCE3 79 0.0138
+    bond_coeff @bond:oh-s harmonic 190.0 1.8120   # SOURCE3 2 0.0000
+    bond_coeff @bond:oh-s4 harmonic 256.3 1.6954   # SOURCE4 10 0.0091
+    bond_coeff @bond:oh-s6 harmonic 344.1 1.5880   # SOURCE3 13 0.0091
+    bond_coeff @bond:oh-sh harmonic 258.6 1.6920   # SOURCE3 2 0.0003
+    bond_coeff @bond:oh-ss harmonic 265.6 1.6820   # SOURCE3 4 0.0131
+    bond_coeff @bond:oh-sy harmonic 290.4 1.6490   # SOURCE4 33 0.0044
+    bond_coeff @bond:o-o harmonic 384.3 1.4300   # SOURCE3 2 0.0500
+    bond_coeff @bond:o-oh harmonic 294.6 1.5170   # SOURCE3 2 0.0000
+    bond_coeff @bond:o-os harmonic 306.3 1.5040   # SOURCE3 3 0.0117
+    bond_coeff @bond:o-p2 harmonic 449.7 1.5080   # SOURCE3 17 0.0306
+    bond_coeff @bond:o-p3 harmonic 440.4 1.5150   # SOURCE3 35 0.0297
+    bond_coeff @bond:o-p4 harmonic 456.4 1.5030   # SOURCE3 42 0.0749
+    bond_coeff @bond:o-p5 harmonic 487.7 1.4810   # SOURCE1 263 0.0205
+    bond_coeff @bond:o-pe harmonic 432.6 1.5210   # SOURCE3 20 0.0171
+    bond_coeff @bond:o-pf harmonic 432.6 1.5210   # SOURCE3 20 same_as_o-pe
+    bond_coeff @bond:o-px harmonic 459.2 1.5010   # SOURCE3 37 0.0160
+    bond_coeff @bond:o-py harmonic 477.5 1.4880   # SOURCE3 63 0.0091
+    bond_coeff @bond:o-s harmonic 194.8 1.8020   # SOURCE3 2 0.0000
+    bond_coeff @bond:o-s2 harmonic 333.6 1.5990   # SOURCE3 3 0.0707
+    bond_coeff @bond:o-s4 harmonic 448.7 1.4970   # SOURCE1 90 0.0000
+    bond_coeff @bond:o-s6 harmonic 541.1 1.4360   # SOURCE1 1038 0.0128
+    bond_coeff @bond:o-sh harmonic 328.0 1.6050   # SOURCE3 2 0.0000
+    bond_coeff @bond:os-os harmonic 343.6 1.4660   # SOURCE1 20 0.0067
+    bond_coeff @bond:os-p2 harmonic 371.9 1.5730   # SOURCE1 16 0.0000
+    bond_coeff @bond:os-p3 harmonic 272.2 1.6860   # SOURCE3 6 0.0201
+    bond_coeff @bond:os-p4 harmonic 311.6 1.6360   # SOURCE3 4 0.0057
+    bond_coeff @bond:os-p5 harmonic 342.5 1.6020   # SOURCE1 248 0.0400
+    bond_coeff @bond:os-py harmonic 328.5 1.6170   # SOURCE3 17 0.0139
+    bond_coeff @bond:os-s harmonic 195.8 1.8000   # SOURCE3 3 0.0052
+    bond_coeff @bond:o-ss harmonic 398.5 1.5370   # SOURCE3 3 0.0501
+    bond_coeff @bond:os-s4 harmonic 253.9 1.6990   # SOURCE3 8 0.0223
+    bond_coeff @bond:os-s6 harmonic 355.0 1.5770   # SOURCE1 75 0.0030
+    bond_coeff @bond:os-sh harmonic 273.6 1.6710   # SOURCE3 3 0.0106
+    bond_coeff @bond:os-ss harmonic 250.5 1.7040   # SOURCE3 9 0.0277
+    bond_coeff @bond:os-sy harmonic 253.9 1.6990   # SOURCE3 1 0.0000
+    bond_coeff @bond:o-sx harmonic 434.2 1.5080   # SOURCE3 40 0.0130
+    bond_coeff @bond:o-sy harmonic 493.0 1.4660   # SOURCE3 92 0.0114
+    bond_coeff @bond:p2-p2 harmonic 490.3 1.7860   # SOURCE3 25 0.3488
+    bond_coeff @bond:p2-p3 harmonic 211.9 2.1520   # SOURCE3 9 0.1777
+    bond_coeff @bond:p2-p4 harmonic 200.4 2.1790   # SOUECE3 1
+    bond_coeff @bond:p2-p5 harmonic 199.9 2.1800   # SOUECE3 1
+    bond_coeff @bond:p2-pe harmonic 401.6 1.8670   # SOURCE3 16 0.3571
+    bond_coeff @bond:p2-pf harmonic 401.6 1.8670   # SOURCE3 16 same_as_p2-pe
+    bond_coeff @bond:p2-s harmonic 361.6 1.7720   # SOURCE3 26 0.3014
+    bond_coeff @bond:p2-s4 harmonic 139.4 2.1900   # SOUECE3 1
+    bond_coeff @bond:p2-s6 harmonic 142.3 2.1800   # SOUECE3 1
+    bond_coeff @bond:p2-sh harmonic 224.0 1.9710   # SOURCE3 10 0.2829
+    bond_coeff @bond:p2-ss harmonic 226.6 1.9660   # SOURCE3 10 0.2739
+    bond_coeff @bond:p3-p3 harmonic 186.5 2.2140   # SOURCE1 41 0.0000
+    bond_coeff @bond:p3-p4 harmonic 185.7 2.2160   # SOURCE3 3 0.0011
+    bond_coeff @bond:p3-p5 harmonic 186.9 2.2130   # SOURCE3 9 0.0265
+    bond_coeff @bond:p3-s harmonic 179.7 2.0700   # SOUECE3 1
+    bond_coeff @bond:p3-s4 harmonic 173.2 2.0870   # SOURCE3 8 0.2235
+    bond_coeff @bond:p3-s6 harmonic 176.9 2.0770   # SOURCE3 11 0.1420
+    bond_coeff @bond:p3-sh harmonic 157.3 2.1320   # SOURCE3 3 0.0078
+    bond_coeff @bond:p3-ss harmonic 161.0 2.1210   # SOURCE3 3 0.0059
+    bond_coeff @bond:p4-p4 harmonic 273.1 2.0340   # SOURCE1 1 0.0000
+    bond_coeff @bond:p4-p5 harmonic 178.0 2.2370   # SOUECE3 1
+    bond_coeff @bond:p4-s harmonic 152.7 2.1460   # SOURCE3 5 0.0601
+    bond_coeff @bond:p4-s4 harmonic 123.2 2.2510   # SOUECE3 1
+    bond_coeff @bond:p4-s6 harmonic 118.9 2.2690   # SOUECE3 1
+    bond_coeff @bond:p4-sh harmonic 163.1 2.1150   # SOURCE3 4 0.0008
+    bond_coeff @bond:p4-ss harmonic 167.0 2.1040   # SOURCE3 4 0.0044
+    bond_coeff @bond:p5-p5 harmonic 261.4 2.0540   # SOURCE1 1 0.0000
+    bond_coeff @bond:p5-s harmonic 250.8 1.9220   # SOURCE1 89 0.0140
+    bond_coeff @bond:p5-s4 harmonic 191.9 2.0400   # SOUECE3 1
+    bond_coeff @bond:p5-s6 harmonic 191.9 2.0400   # SOUECE3 1
+    bond_coeff @bond:p5-sh harmonic 175.0 2.0820   # SOURCE3 3 0.0035
+    bond_coeff @bond:p5-ss harmonic 163.1 2.1149   # SOURCE4 24 0.0106
+    bond_coeff @bond:pe-pe harmonic 240.7 2.0920   # SOURCE3 7 0.1369
+    bond_coeff @bond:pe-pf harmonic 260.8 2.0550   # SOURCE3 1 0.0000
+    bond_coeff @bond:pe-px harmonic 291.4 2.0050   # SOURCE3 12 0.2609
+    bond_coeff @bond:pe-py harmonic 278.6 2.0250   # SOURCE3 12 0.2617
+    bond_coeff @bond:pe-s harmonic 374.7 1.7580   # SOURCE3 31 0.3197
+    bond_coeff @bond:pe-sx harmonic 145.9 2.1680   # SOURCE3 9 0.1743
+    bond_coeff @bond:pe-sy harmonic 133.0 2.2130   # SOURCE3 6 0.0127
+    bond_coeff @bond:pf-pf harmonic 240.7 2.0920   # SOURCE3 7 same_as_pe-pe
+    bond_coeff @bond:pf-px harmonic 291.4 2.0050   # SOURCE3 12 same_as_pe-px
+    bond_coeff @bond:pf-py harmonic 278.6 2.0250   # SOURCE3 12 same_as_pe-py
+    bond_coeff @bond:pf-s harmonic 374.7 1.7580   # SOURCE3 31 same_as_pe-s
+    bond_coeff @bond:pf-sx harmonic 145.9 2.1680   # SOURCE3 9 same_as_pe-sx
+    bond_coeff @bond:pf-sy harmonic 133.0 2.2130   # SOURCE3 6 same_as_pe-sy
+    bond_coeff @bond:px-py harmonic 192.3 2.1990   # SOURCE3 5 0.0238
+    bond_coeff @bond:px-sx harmonic 125.4 2.2420   # SOURCE3 3 0.0119
+    bond_coeff @bond:px-sy harmonic 123.7 2.2490   # SOURCE3 3 0.0272
+    bond_coeff @bond:py-py harmonic 197.5 2.1860   # SOURCE3 8 0.0132
+    bond_coeff @bond:py-sx harmonic 121.2 2.2590   # SOURCE3 7 0.0603
+    bond_coeff @bond:py-sy harmonic 141.7 2.1820   # SOURCE3 5 0.0047
+    bond_coeff @bond:s4-s4 harmonic 151.5 2.0800   # SOUECE3 1
+    bond_coeff @bond:s4-s6 harmonic 151.5 2.0800   # SOUECE3 1
+    bond_coeff @bond:s4-sh harmonic 125.7 2.1680   # SOURCE3 3 0.0227
+    bond_coeff @bond:s4-ss harmonic 126.2 2.1660   # SOURCE3 5 0.0247
+    bond_coeff @bond:s6-s6 harmonic 151.5 2.0800   # SOUECE3 1
+    bond_coeff @bond:s6-sh harmonic 142.6 2.1080   # SOURCE3 3 0.0144
+    bond_coeff @bond:s6-ss harmonic 139.6 2.1180   # SOURCE3 5 0.0209
+    bond_coeff @bond:sh-sh harmonic 158.9 2.0580   # SOURCE2 1 0.0000
+    bond_coeff @bond:sh-ss harmonic 155.8 2.0670   # SOURCE3 3 0.0029
+    bond_coeff @bond:s-s harmonic 169.0 2.0300   # SOURCE3 1 0.0000
+    bond_coeff @bond:s-s2 harmonic 229.2 1.8970   # SOURCE1 5 0.0000
+    bond_coeff @bond:s-s4 harmonic 152.8 2.0760   # SOURCE3 4 0.0345
+    bond_coeff @bond:s-s6 harmonic 166.0 2.0380   # SOURCE3 3 0.0311
+    bond_coeff @bond:s-sh harmonic 142.0 2.1100   # SOURCE3 2 0.0000
+    bond_coeff @bond:s-ss harmonic 148.5 2.0890   # SOURCE3 1 0.0000
+    bond_coeff @bond:ss-ss harmonic 161.7 2.0500   # SOURCE1 225 0.0015
+    bond_coeff @bond:sx-sx harmonic 80.9 2.3910   # SOURCE3 3 0.0185
+    bond_coeff @bond:sx-sy harmonic 105.3 2.2550   # SOURCE3 5 0.0737
+    bond_coeff @bond:sy-sy harmonic 106.4 2.2500   # SOURCE3 3 0.0289
+    bond_coeff @bond:br-cd harmonic 277.6 1.8847   # NEW 39
+    bond_coeff @bond:c1-cf harmonic 607.4 1.3153   # NEW 6
+    bond_coeff @bond:cd-f harmonic 368.6 1.3401   # NEW 24
+    bond_coeff @bond:cd-n4 harmonic 299.0 1.4930   # NEW 7
+    bond_coeff @bond:cd-nf harmonic 427.4 1.3790   # NEW 30
+    bond_coeff @bond:cd-no harmonic 367.4 1.4262   # NEW 133
+    bond_coeff @bond:cd-sh harmonic 257.9 1.7681   # NEW 8
+    bond_coeff @bond:cd-sx harmonic 231.3 1.8113   # NEW 16
+    bond_coeff @bond:cc-cy harmonic 330.9 1.5054   # NEW 10
+    bond_coeff @bond:cf-cl harmonic 292.6 1.7671   # NEW 24
+    bond_coeff @bond:cf-cx harmonic 337.0 1.4993   # NEW 5
+    bond_coeff @bond:cf-cy harmonic 323.0 1.5135   # NEW 17
+    bond_coeff @bond:cf-na harmonic 373.8 1.4207   # NEW 5
+    bond_coeff @bond:cf-ss harmonic 243.6 1.7906   # NEW 10
+    bond_coeff @bond:cq-na harmonic 420.5 1.3840   # NEW 7
+    bond_coeff @bond:cq-nb harmonic 486.7 1.3398   # NEW 70
+  } # (end of bond_coeffs)
+
+  write_once("Data Bonds By Type") {
+    @bond:ow-hw @atom:ow @atom:hw
+    @bond:hw-hw @atom:hw @atom:hw
+    @bond:br-br @atom:br @atom:br
+    @bond:br-c1 @atom:br @atom:c1
+    @bond:br-c2 @atom:br @atom:c2
+    @bond:br-c @atom:br @atom:c
+    @bond:br-c3 @atom:br @atom:c3
+    @bond:br-ca @atom:br @atom:ca
+    @bond:br-cc @atom:br @atom:cc
+    @bond:br-cx @atom:br @atom:cx
+    @bond:br-i @atom:br @atom:i
+    @bond:br-n1 @atom:br @atom:n1
+    @bond:br-n2 @atom:br @atom:n2
+    @bond:br-n @atom:br @atom:n
+    @bond:br-n3 @atom:br @atom:n3
+    @bond:br-n4 @atom:br @atom:n4
+    @bond:br-na @atom:br @atom:na
+    @bond:br-nh @atom:br @atom:nh
+    @bond:br-no @atom:br @atom:no
+    @bond:br-o @atom:br @atom:o
+    @bond:br-oh @atom:br @atom:oh
+    @bond:br-os @atom:br @atom:os
+    @bond:br-p2 @atom:br @atom:p2
+    @bond:br-p3 @atom:br @atom:p3
+    @bond:br-p4 @atom:br @atom:p4
+    @bond:br-p5 @atom:br @atom:p5
+    @bond:br-s @atom:br @atom:s
+    @bond:br-s4 @atom:br @atom:s4
+    @bond:br-s6 @atom:br @atom:s6
+    @bond:br-sh @atom:br @atom:sh
+    @bond:br-ss @atom:br @atom:ss
+    @bond:c1-c1 @atom:c1 @atom:c1
+    @bond:c1-c2 @atom:c1 @atom:c2
+    @bond:c1-c3 @atom:c1 @atom:c3
+    @bond:c1-ca @atom:c1 @atom:ca
+    @bond:c1-ce @atom:c1 @atom:ce
+    @bond:c1-cg @atom:c1 @atom:cg
+    @bond:c1-ch @atom:c1 @atom:ch
+    @bond:c1-cl @atom:c1 @atom:cl
+    @bond:c1-cx @atom:c1 @atom:cx
+    @bond:c1-f @atom:c1 @atom:f
+    @bond:c1-ha @atom:c1 @atom:ha
+    @bond:c1-hc @atom:c1 @atom:hc
+    @bond:c1-i @atom:c1 @atom:i
+    @bond:c1-n1 @atom:c1 @atom:n1
+    @bond:c1-n2 @atom:c1 @atom:n2
+    @bond:c1-n3 @atom:c1 @atom:n3
+    @bond:c1-n4 @atom:c1 @atom:n4
+    @bond:c1-n @atom:c1 @atom:n
+    @bond:c1-na @atom:c1 @atom:na
+    @bond:c1-ne @atom:c1 @atom:ne
+    @bond:c1-nf @atom:c1 @atom:nf
+    @bond:c1-nh @atom:c1 @atom:nh
+    @bond:c1-no @atom:c1 @atom:no
+    @bond:c1-o @atom:c1 @atom:o
+    @bond:c1-oh @atom:c1 @atom:oh
+    @bond:c1-os @atom:c1 @atom:os
+    @bond:c1-p2 @atom:c1 @atom:p2
+    @bond:c1-p3 @atom:c1 @atom:p3
+    @bond:c1-p4 @atom:c1 @atom:p4
+    @bond:c1-p5 @atom:c1 @atom:p5
+    @bond:c1-s2 @atom:c1 @atom:s2
+    @bond:c1-s @atom:c1 @atom:s
+    @bond:c1-s4 @atom:c1 @atom:s4
+    @bond:c1-s6 @atom:c1 @atom:s6
+    @bond:c1-sh @atom:c1 @atom:sh
+    @bond:c1-ss @atom:c1 @atom:ss
+    @bond:c2-c2 @atom:c2 @atom:c2
+    @bond:c2-c3 @atom:c2 @atom:c3
+    @bond:c2-ca @atom:c2 @atom:ca
+    @bond:c2-cc @atom:c2 @atom:cc
+    @bond:c2-cd @atom:c2 @atom:cd
+    @bond:c2-ce @atom:c2 @atom:ce
+    @bond:c2-cf @atom:c2 @atom:cf
+    @bond:c2-cl @atom:c2 @atom:cl
+    @bond:c2-cu @atom:c2 @atom:cu
+    @bond:c2-cx @atom:c2 @atom:cx
+    @bond:c2-cy @atom:c2 @atom:cy
+    @bond:c2-f @atom:c2 @atom:f
+    @bond:c2-h4 @atom:c2 @atom:h4
+    @bond:c2-h5 @atom:c2 @atom:h5
+    @bond:c2-ha @atom:c2 @atom:ha
+    @bond:c2-hc @atom:c2 @atom:hc
+    @bond:c2-hx @atom:c2 @atom:hx
+    @bond:c2-i @atom:c2 @atom:i
+    @bond:c2-n1 @atom:c2 @atom:n1
+    @bond:c2-n2 @atom:c2 @atom:n2
+    @bond:c2-n3 @atom:c2 @atom:n3
+    @bond:c2-n @atom:c2 @atom:n
+    @bond:c2-n4 @atom:c2 @atom:n4
+    @bond:c2-na @atom:c2 @atom:na
+    @bond:c2-nc @atom:c2 @atom:nc
+    @bond:c2-nd @atom:c2 @atom:nd
+    @bond:c2-ne @atom:c2 @atom:ne
+    @bond:c2-nf @atom:c2 @atom:nf
+    @bond:c2-nh @atom:c2 @atom:nh
+    @bond:c2-no @atom:c2 @atom:no
+    @bond:c2-o @atom:c2 @atom:o
+    @bond:c2-oh @atom:c2 @atom:oh
+    @bond:c2-os @atom:c2 @atom:os
+    @bond:c2-p2 @atom:c2 @atom:p2
+    @bond:c2-p3 @atom:c2 @atom:p3
+    @bond:c2-p4 @atom:c2 @atom:p4
+    @bond:c2-p5 @atom:c2 @atom:p5
+    @bond:c2-pe @atom:c2 @atom:pe
+    @bond:c2-pf @atom:c2 @atom:pf
+    @bond:c2-s2 @atom:c2 @atom:s2
+    @bond:c2-s @atom:c2 @atom:s
+    @bond:c2-s4 @atom:c2 @atom:s4
+    @bond:c2-s6 @atom:c2 @atom:s6
+    @bond:c2-sh @atom:c2 @atom:sh
+    @bond:c2-ss @atom:c2 @atom:ss
+    @bond:c3-c3 @atom:c3 @atom:c3
+    @bond:c3-ca @atom:c3 @atom:ca
+    @bond:c3-cc @atom:c3 @atom:cc
+    @bond:c3-cd @atom:c3 @atom:cd
+    @bond:c3-ce @atom:c3 @atom:ce
+    @bond:c3-cf @atom:c3 @atom:cf
+    @bond:c3-cl @atom:c3 @atom:cl
+    @bond:c3-cu @atom:c3 @atom:cu
+    @bond:c3-cv @atom:c3 @atom:cv
+    @bond:c3-cx @atom:c3 @atom:cx
+    @bond:c3-cy @atom:c3 @atom:cy
+    @bond:c3-f @atom:c3 @atom:f
+    @bond:c3-h1 @atom:c3 @atom:h1
+    @bond:c3-h2 @atom:c3 @atom:h2
+    @bond:c3-h3 @atom:c3 @atom:h3
+    @bond:c3-hc @atom:c3 @atom:hc
+    @bond:c3-hx @atom:c3 @atom:hx
+    @bond:c3-i @atom:c3 @atom:i
+    @bond:c3-n1 @atom:c3 @atom:n1
+    @bond:c3-n2 @atom:c3 @atom:n2
+    @bond:c3-n @atom:c3 @atom:n
+    @bond:c3-n3 @atom:c3 @atom:n3
+    @bond:c3-n4 @atom:c3 @atom:n4
+    @bond:c3-na @atom:c3 @atom:na
+    @bond:c3-nc @atom:c3 @atom:nc
+    @bond:c3-nd @atom:c3 @atom:nd
+    @bond:c3-nh @atom:c3 @atom:nh
+    @bond:c3-no @atom:c3 @atom:no
+    @bond:c3-o @atom:c3 @atom:o
+    @bond:c3-oh @atom:c3 @atom:oh
+    @bond:c3-os @atom:c3 @atom:os
+    @bond:c3-p2 @atom:c3 @atom:p2
+    @bond:c3-p3 @atom:c3 @atom:p3
+    @bond:c3-p4 @atom:c3 @atom:p4
+    @bond:c3-p5 @atom:c3 @atom:p5
+    @bond:c3-px @atom:c3 @atom:px
+    @bond:c3-py @atom:c3 @atom:py
+    @bond:c3-s @atom:c3 @atom:s
+    @bond:c3-s4 @atom:c3 @atom:s4
+    @bond:c3-s6 @atom:c3 @atom:s6
+    @bond:c3-sh @atom:c3 @atom:sh
+    @bond:c3-ss @atom:c3 @atom:ss
+    @bond:c3-sx @atom:c3 @atom:sx
+    @bond:c3-sy @atom:c3 @atom:sy
+    @bond:ca-ca @atom:ca @atom:ca
+    @bond:ca-cc @atom:ca @atom:cc
+    @bond:ca-cd @atom:ca @atom:cd
+    @bond:ca-ce @atom:ca @atom:ce
+    @bond:ca-cf @atom:ca @atom:cf
+    @bond:ca-cg @atom:ca @atom:cg
+    @bond:ca-ch @atom:ca @atom:ch
+    @bond:ca-cl @atom:ca @atom:cl
+    @bond:ca-cp @atom:ca @atom:cp
+    @bond:ca-cq @atom:ca @atom:cq
+    @bond:ca-cx @atom:ca @atom:cx
+    @bond:ca-cy @atom:ca @atom:cy
+    @bond:ca-f @atom:ca @atom:f
+    @bond:ca-h4 @atom:ca @atom:h4
+    @bond:ca-h5 @atom:ca @atom:h5
+    @bond:ca-ha @atom:ca @atom:ha
+    @bond:ca-i @atom:ca @atom:i
+    @bond:ca-n1 @atom:ca @atom:n1
+    @bond:ca-n2 @atom:ca @atom:n2
+    @bond:ca-n @atom:ca @atom:n
+    @bond:ca-n4 @atom:ca @atom:n4
+    @bond:ca-na @atom:ca @atom:na
+    @bond:ca-nb @atom:ca @atom:nb
+    @bond:ca-nc @atom:ca @atom:nc
+    @bond:ca-nd @atom:ca @atom:nd
+    @bond:ca-ne @atom:ca @atom:ne
+    @bond:ca-nf @atom:ca @atom:nf
+    @bond:ca-nh @atom:ca @atom:nh
+    @bond:ca-no @atom:ca @atom:no
+    @bond:ca-o @atom:ca @atom:o
+    @bond:ca-oh @atom:ca @atom:oh
+    @bond:ca-os @atom:ca @atom:os
+    @bond:ca-p2 @atom:ca @atom:p2
+    @bond:ca-p3 @atom:ca @atom:p3
+    @bond:ca-p4 @atom:ca @atom:p4
+    @bond:ca-p5 @atom:ca @atom:p5
+    @bond:ca-pe @atom:ca @atom:pe
+    @bond:ca-pf @atom:ca @atom:pf
+    @bond:ca-px @atom:ca @atom:px
+    @bond:ca-py @atom:ca @atom:py
+    @bond:ca-s @atom:ca @atom:s
+    @bond:ca-s4 @atom:ca @atom:s4
+    @bond:ca-s6 @atom:ca @atom:s6
+    @bond:ca-sh @atom:ca @atom:sh
+    @bond:ca-ss @atom:ca @atom:ss
+    @bond:ca-sx @atom:ca @atom:sx
+    @bond:ca-sy @atom:ca @atom:sy
+    @bond:c-c1 @atom:c @atom:c1
+    @bond:c-c2 @atom:c @atom:c2
+    @bond:c-c @atom:c @atom:c
+    @bond:c-c3 @atom:c @atom:c3
+    @bond:c-ca @atom:c @atom:ca
+    @bond:c-cc @atom:c @atom:cc
+    @bond:cc-cc @atom:cc @atom:cc
+    @bond:cc-cd @atom:cc @atom:cd
+    @bond:cc-ce @atom:cc @atom:ce
+    @bond:cc-cf @atom:cc @atom:cf
+    @bond:cc-cg @atom:cc @atom:cg
+    @bond:cc-ch @atom:cc @atom:ch
+    @bond:cc-cl @atom:cc @atom:cl
+    @bond:cc-cx @atom:cc @atom:cx
+    @bond:c-cd @atom:c @atom:cd
+    @bond:c-ce @atom:c @atom:ce
+    @bond:c-cf @atom:c @atom:cf
+    @bond:cc-f @atom:cc @atom:f
+    @bond:c-cg @atom:c @atom:cg
+    @bond:c-ch @atom:c @atom:ch
+    @bond:cc-h4 @atom:cc @atom:h4
+    @bond:cc-h5 @atom:cc @atom:h5
+    @bond:cc-ha @atom:cc @atom:ha
+    @bond:c-cl @atom:c @atom:cl
+    @bond:cc-n2 @atom:cc @atom:n2
+    @bond:cc-n @atom:cc @atom:n
+    @bond:cc-n4 @atom:cc @atom:n4
+    @bond:cc-na @atom:cc @atom:na
+    @bond:cc-nc @atom:cc @atom:nc
+    @bond:cc-nd @atom:cc @atom:nd
+    @bond:cc-ne @atom:cc @atom:ne
+    @bond:cc-nf @atom:cc @atom:nf
+    @bond:cc-nh @atom:cc @atom:nh
+    @bond:cc-no @atom:cc @atom:no
+    @bond:cc-oh @atom:cc @atom:oh
+    @bond:cc-os @atom:cc @atom:os
+    @bond:cc-pd @atom:cc @atom:pd
+    @bond:cc-sh @atom:cc @atom:sh
+    @bond:cc-ss @atom:cc @atom:ss
+    @bond:cc-sx @atom:cc @atom:sx
+    @bond:cc-sy @atom:cc @atom:sy
+    @bond:c-cu @atom:c @atom:cu
+    @bond:c-cx @atom:c @atom:cx
+    @bond:c-cy @atom:c @atom:cy
+    @bond:cd-cd @atom:cd @atom:cd
+    @bond:cd-ce @atom:cd @atom:ce
+    @bond:cd-cf @atom:cd @atom:cf
+    @bond:cd-cg @atom:cd @atom:cg
+    @bond:cd-ch @atom:cd @atom:ch
+    @bond:cd-cl @atom:cd @atom:cl
+    @bond:cd-cx @atom:cd @atom:cx
+    @bond:cd-cy @atom:cd @atom:cy
+    @bond:cd-h4 @atom:cd @atom:h4
+    @bond:cd-h5 @atom:cd @atom:h5
+    @bond:cd-ha @atom:cd @atom:ha
+    @bond:cd-n2 @atom:cd @atom:n2
+    @bond:cd-n @atom:cd @atom:n
+    @bond:cd-na @atom:cd @atom:na
+    @bond:cd-nc @atom:cd @atom:nc
+    @bond:cd-nd @atom:cd @atom:nd
+    @bond:cd-ne @atom:cd @atom:ne
+    @bond:cd-nh @atom:cd @atom:nh
+    @bond:cd-oh @atom:cd @atom:oh
+    @bond:cd-os @atom:cd @atom:os
+    @bond:cd-pc @atom:cd @atom:pc
+    @bond:cd-ss @atom:cd @atom:ss
+    @bond:cd-sy @atom:cd @atom:sy
+    @bond:ce-ce @atom:ce @atom:ce
+    @bond:ce-cf @atom:ce @atom:cf
+    @bond:ce-cg @atom:ce @atom:cg
+    @bond:ce-ch @atom:ce @atom:ch
+    @bond:ce-cl @atom:ce @atom:cl
+    @bond:ce-cx @atom:ce @atom:cx
+    @bond:ce-cy @atom:ce @atom:cy
+    @bond:ce-h4 @atom:ce @atom:h4
+    @bond:ce-ha @atom:ce @atom:ha
+    @bond:ce-n1 @atom:ce @atom:n1
+    @bond:ce-n2 @atom:ce @atom:n2
+    @bond:ce-n @atom:ce @atom:n
+    @bond:ce-na @atom:ce @atom:na
+    @bond:ce-ne @atom:ce @atom:ne
+    @bond:ce-nf @atom:ce @atom:nf
+    @bond:ce-nh @atom:ce @atom:nh
+    @bond:ce-oh @atom:ce @atom:oh
+    @bond:ce-os @atom:ce @atom:os
+    @bond:ce-p2 @atom:ce @atom:p2
+    @bond:ce-pe @atom:ce @atom:pe
+    @bond:ce-px @atom:ce @atom:px
+    @bond:ce-py @atom:ce @atom:py
+    @bond:ce-s @atom:ce @atom:s
+    @bond:ce-ss @atom:ce @atom:ss
+    @bond:ce-sx @atom:ce @atom:sx
+    @bond:ce-sy @atom:ce @atom:sy
+    @bond:c-f @atom:c @atom:f
+    @bond:cf-cf @atom:cf @atom:cf
+    @bond:cf-cg @atom:cf @atom:cg
+    @bond:cf-ch @atom:cf @atom:ch
+    @bond:cf-h4 @atom:cf @atom:h4
+    @bond:cf-ha @atom:cf @atom:ha
+    @bond:cf-n1 @atom:cf @atom:n1
+    @bond:cf-n2 @atom:cf @atom:n2
+    @bond:cf-n @atom:cf @atom:n
+    @bond:cf-ne @atom:cf @atom:ne
+    @bond:cf-nf @atom:cf @atom:nf
+    @bond:cf-nh @atom:cf @atom:nh
+    @bond:cf-oh @atom:cf @atom:oh
+    @bond:cf-os @atom:cf @atom:os
+    @bond:cf-p2 @atom:cf @atom:p2
+    @bond:cf-pf @atom:cf @atom:pf
+    @bond:cf-px @atom:cf @atom:px
+    @bond:cf-py @atom:cf @atom:py
+    @bond:cf-s @atom:cf @atom:s
+    @bond:cf-sx @atom:cf @atom:sx
+    @bond:cf-sy @atom:cf @atom:sy
+    @bond:cg-cg @atom:cg @atom:cg
+    @bond:cg-ch @atom:cg @atom:ch
+    @bond:cg-n1 @atom:cg @atom:n1
+    @bond:cg-ne @atom:cg @atom:ne
+    @bond:cg-pe @atom:cg @atom:pe
+    @bond:c-h4 @atom:c @atom:h4
+    @bond:c-h5 @atom:c @atom:h5
+    @bond:c-ha @atom:c @atom:ha
+    @bond:ch-ch @atom:ch @atom:ch
+    @bond:ch-n1 @atom:ch @atom:n1
+    @bond:ch-nf @atom:ch @atom:nf
+    @bond:ch-pf @atom:ch @atom:pf
+    @bond:c-i @atom:c @atom:i
+    @bond:cl-cl @atom:cl @atom:cl
+    @bond:cl-cx @atom:cl @atom:cx
+    @bond:cl-cy @atom:cl @atom:cy
+    @bond:cl-f @atom:cl @atom:f
+    @bond:cl-i @atom:cl @atom:i
+    @bond:cl-n1 @atom:cl @atom:n1
+    @bond:cl-n2 @atom:cl @atom:n2
+    @bond:cl-n3 @atom:cl @atom:n3
+    @bond:cl-n @atom:cl @atom:n
+    @bond:cl-n4 @atom:cl @atom:n4
+    @bond:cl-na @atom:cl @atom:na
+    @bond:cl-nh @atom:cl @atom:nh
+    @bond:cl-no @atom:cl @atom:no
+    @bond:cl-o @atom:cl @atom:o
+    @bond:cl-oh @atom:cl @atom:oh
+    @bond:cl-os @atom:cl @atom:os
+    @bond:cl-p2 @atom:cl @atom:p2
+    @bond:cl-p3 @atom:cl @atom:p3
+    @bond:cl-p4 @atom:cl @atom:p4
+    @bond:cl-p5 @atom:cl @atom:p5
+    @bond:cl-pb @atom:cl @atom:pb
+    @bond:cl-s @atom:cl @atom:s
+    @bond:cl-s2 @atom:cl @atom:s2
+    @bond:cl-s4 @atom:cl @atom:s4
+    @bond:cl-s6 @atom:cl @atom:s6
+    @bond:cl-sh @atom:cl @atom:sh
+    @bond:cl-ss @atom:cl @atom:ss
+    @bond:cl-sx @atom:cl @atom:sx
+    @bond:cl-sy @atom:cl @atom:sy
+    @bond:c-n2 @atom:c @atom:n2
+    @bond:c-n4 @atom:c @atom:n4
+    @bond:c-n @atom:c @atom:n
+    @bond:c-nc @atom:c @atom:nc
+    @bond:c-nd @atom:c @atom:nd
+    @bond:c-ne @atom:c @atom:ne
+    @bond:c-nf @atom:c @atom:nf
+    @bond:c-no @atom:c @atom:no
+    @bond:c-o @atom:c @atom:o
+    @bond:c-oh @atom:c @atom:oh
+    @bond:c-os @atom:c @atom:os
+    @bond:c-p2 @atom:c @atom:p2
+    @bond:c-p3 @atom:c @atom:p3
+    @bond:c-p4 @atom:c @atom:p4
+    @bond:c-p5 @atom:c @atom:p5
+    @bond:cp-cp @atom:cp @atom:cp
+    @bond:cp-cq @atom:cp @atom:cq
+    @bond:c-pe @atom:c @atom:pe
+    @bond:c-pf @atom:c @atom:pf
+    @bond:cp-na @atom:cp @atom:na
+    @bond:cp-nb @atom:cp @atom:nb
+    @bond:c-px @atom:c @atom:px
+    @bond:c-py @atom:c @atom:py
+    @bond:cq-cq @atom:cq @atom:cq
+    @bond:c-s @atom:c @atom:s
+    @bond:c-s4 @atom:c @atom:s4
+    @bond:c-s6 @atom:c @atom:s6
+    @bond:c-sh @atom:c @atom:sh
+    @bond:c-ss @atom:c @atom:ss
+    @bond:c-sx @atom:c @atom:sx
+    @bond:c-sy @atom:c @atom:sy
+    @bond:cu-cu @atom:cu @atom:cu
+    @bond:cu-cx @atom:cu @atom:cx
+    @bond:cu-ha @atom:cu @atom:ha
+    @bond:cv-cv @atom:cv @atom:cv
+    @bond:cv-cy @atom:cv @atom:cy
+    @bond:cv-ha @atom:cv @atom:ha
+    @bond:cx-cv @atom:cx @atom:cv
+    @bond:cx-cx @atom:cx @atom:cx
+    @bond:cx-cy @atom:cx @atom:cy
+    @bond:cx-f @atom:cx @atom:f
+    @bond:cx-h1 @atom:cx @atom:h1
+    @bond:cx-h2 @atom:cx @atom:h2
+    @bond:cx-hc @atom:cx @atom:hc
+    @bond:cx-hx @atom:cx @atom:hx
+    @bond:cx-n2 @atom:cx @atom:n2
+    @bond:cx-n3 @atom:cx @atom:n3
+    @bond:cx-n @atom:cx @atom:n
+    @bond:cx-na @atom:cx @atom:na
+    @bond:cx-nh @atom:cx @atom:nh
+    @bond:cx-oh @atom:cx @atom:oh
+    @bond:cx-os @atom:cx @atom:os
+    @bond:cx-p3 @atom:cx @atom:p3
+    @bond:cx-s4 @atom:cx @atom:s4
+    @bond:cx-s6 @atom:cx @atom:s6
+    @bond:cx-ss @atom:cx @atom:ss
+    @bond:cy-cy @atom:cy @atom:cy
+    @bond:cy-f @atom:cy @atom:f
+    @bond:cy-h1 @atom:cy @atom:h1
+    @bond:cy-h2 @atom:cy @atom:h2
+    @bond:cy-hc @atom:cy @atom:hc
+    @bond:cy-n @atom:cy @atom:n
+    @bond:cy-n3 @atom:cy @atom:n3
+    @bond:cy-oh @atom:cy @atom:oh
+    @bond:cy-os @atom:cy @atom:os
+    @bond:cy-s6 @atom:cy @atom:s6
+    @bond:cy-ss @atom:cy @atom:ss
+    @bond:cz-nh @atom:cz @atom:nh
+    @bond:f-n1 @atom:f @atom:n1
+    @bond:f-n2 @atom:f @atom:n2
+    @bond:f-n3 @atom:f @atom:n3
+    @bond:f-n @atom:f @atom:n
+    @bond:f-n4 @atom:f @atom:n4
+    @bond:f-na @atom:f @atom:na
+    @bond:f-nh @atom:f @atom:nh
+    @bond:f-no @atom:f @atom:no
+    @bond:f-o @atom:f @atom:o
+    @bond:f-oh @atom:f @atom:oh
+    @bond:f-os @atom:f @atom:os
+    @bond:f-p2 @atom:f @atom:p2
+    @bond:f-p3 @atom:f @atom:p3
+    @bond:f-p4 @atom:f @atom:p4
+    @bond:f-p5 @atom:f @atom:p5
+    @bond:f-s2 @atom:f @atom:s2
+    @bond:f-s @atom:f @atom:s
+    @bond:f-s4 @atom:f @atom:s4
+    @bond:f-s6 @atom:f @atom:s6
+    @bond:f-sh @atom:f @atom:sh
+    @bond:f-ss @atom:f @atom:ss
+    @bond:hn-n1 @atom:hn @atom:n1
+    @bond:hn-n2 @atom:hn @atom:n2
+    @bond:hn-n3 @atom:hn @atom:n3
+    @bond:hn-n @atom:hn @atom:n
+    @bond:hn-n4 @atom:hn @atom:n4
+    @bond:hn-na @atom:hn @atom:na
+    @bond:hn-nh @atom:hn @atom:nh
+    @bond:hn-no @atom:hn @atom:no
+    @bond:ho-o @atom:ho @atom:o
+    @bond:ho-oh @atom:ho @atom:oh
+    @bond:hp-p2 @atom:hp @atom:p2
+    @bond:hp-p3 @atom:hp @atom:p3
+    @bond:hp-p4 @atom:hp @atom:p4
+    @bond:hp-p5 @atom:hp @atom:p5
+    @bond:hs-s @atom:hs @atom:s
+    @bond:hs-s4 @atom:hs @atom:s4
+    @bond:hs-s6 @atom:hs @atom:s6
+    @bond:hs-sh @atom:hs @atom:sh
+    @bond:i-i @atom:i @atom:i
+    @bond:i-n1 @atom:i @atom:n1
+    @bond:i-n2 @atom:i @atom:n2
+    @bond:i-n @atom:i @atom:n
+    @bond:i-n3 @atom:i @atom:n3
+    @bond:i-n4 @atom:i @atom:n4
+    @bond:i-na @atom:i @atom:na
+    @bond:i-nh @atom:i @atom:nh
+    @bond:i-no @atom:i @atom:no
+    @bond:i-o @atom:i @atom:o
+    @bond:i-oh @atom:i @atom:oh
+    @bond:i-os @atom:i @atom:os
+    @bond:i-p2 @atom:i @atom:p2
+    @bond:i-p3 @atom:i @atom:p3
+    @bond:i-p4 @atom:i @atom:p4
+    @bond:i-p5 @atom:i @atom:p5
+    @bond:i-s @atom:i @atom:s
+    @bond:i-s4 @atom:i @atom:s4
+    @bond:i-s6 @atom:i @atom:s6
+    @bond:i-sh @atom:i @atom:sh
+    @bond:i-ss @atom:i @atom:ss
+    @bond:n1-n1 @atom:n1 @atom:n1
+    @bond:n1-n2 @atom:n1 @atom:n2
+    @bond:n1-n3 @atom:n1 @atom:n3
+    @bond:n1-n4 @atom:n1 @atom:n4
+    @bond:n1-na @atom:n1 @atom:na
+    @bond:n1-nc @atom:n1 @atom:nc
+    @bond:n1-nd @atom:n1 @atom:nd
+    @bond:n1-ne @atom:n1 @atom:ne
+    @bond:n1-nf @atom:n1 @atom:nf
+    @bond:n1-nh @atom:n1 @atom:nh
+    @bond:n1-no @atom:n1 @atom:no
+    @bond:n1-o @atom:n1 @atom:o
+    @bond:n1-oh @atom:n1 @atom:oh
+    @bond:n1-os @atom:n1 @atom:os
+    @bond:n1-p2 @atom:n1 @atom:p2
+    @bond:n1-p3 @atom:n1 @atom:p3
+    @bond:n1-p4 @atom:n1 @atom:p4
+    @bond:n1-p5 @atom:n1 @atom:p5
+    @bond:n1-s2 @atom:n1 @atom:s2
+    @bond:n1-s @atom:n1 @atom:s
+    @bond:n1-s4 @atom:n1 @atom:s4
+    @bond:n1-s6 @atom:n1 @atom:s6
+    @bond:n1-sh @atom:n1 @atom:sh
+    @bond:n1-ss @atom:n1 @atom:ss
+    @bond:n2-n2 @atom:n2 @atom:n2
+    @bond:n2-n3 @atom:n2 @atom:n3
+    @bond:n2-n4 @atom:n2 @atom:n4
+    @bond:n2-na @atom:n2 @atom:na
+    @bond:n2-nc @atom:n2 @atom:nc
+    @bond:n2-nd @atom:n2 @atom:nd
+    @bond:n2-ne @atom:n2 @atom:ne
+    @bond:n2-nf @atom:n2 @atom:nf
+    @bond:n2-nh @atom:n2 @atom:nh
+    @bond:n2-no @atom:n2 @atom:no
+    @bond:n2-o @atom:n2 @atom:o
+    @bond:n2-oh @atom:n2 @atom:oh
+    @bond:n2-os @atom:n2 @atom:os
+    @bond:n2-p2 @atom:n2 @atom:p2
+    @bond:n2-p3 @atom:n2 @atom:p3
+    @bond:n2-p4 @atom:n2 @atom:p4
+    @bond:n2-p5 @atom:n2 @atom:p5
+    @bond:n2-pe @atom:n2 @atom:pe
+    @bond:n2-pf @atom:n2 @atom:pf
+    @bond:n2-s2 @atom:n2 @atom:s2
+    @bond:n2-s4 @atom:n2 @atom:s4
+    @bond:n2-s @atom:n2 @atom:s
+    @bond:n2-s6 @atom:n2 @atom:s6
+    @bond:n2-sh @atom:n2 @atom:sh
+    @bond:n2-ss @atom:n2 @atom:ss
+    @bond:n3-n3 @atom:n3 @atom:n3
+    @bond:n3-n4 @atom:n3 @atom:n4
+    @bond:n3-na @atom:n3 @atom:na
+    @bond:n3-nh @atom:n3 @atom:nh
+    @bond:n3-no @atom:n3 @atom:no
+    @bond:n3-o @atom:n3 @atom:o
+    @bond:n3-oh @atom:n3 @atom:oh
+    @bond:n3-os @atom:n3 @atom:os
+    @bond:n3-p2 @atom:n3 @atom:p2
+    @bond:n3-p3 @atom:n3 @atom:p3
+    @bond:n3-p4 @atom:n3 @atom:p4
+    @bond:n3-p5 @atom:n3 @atom:p5
+    @bond:n3-py @atom:n3 @atom:py
+    @bond:n3-s @atom:n3 @atom:s
+    @bond:n3-s4 @atom:n3 @atom:s4
+    @bond:n3-s6 @atom:n3 @atom:s6
+    @bond:n3-sh @atom:n3 @atom:sh
+    @bond:n3-ss @atom:n3 @atom:ss
+    @bond:n3-sy @atom:n3 @atom:sy
+    @bond:n4-n4 @atom:n4 @atom:n4
+    @bond:n4-na @atom:n4 @atom:na
+    @bond:n4-nh @atom:n4 @atom:nh
+    @bond:n4-no @atom:n4 @atom:no
+    @bond:n4-o @atom:n4 @atom:o
+    @bond:n4-oh @atom:n4 @atom:oh
+    @bond:n4-os @atom:n4 @atom:os
+    @bond:n4-p2 @atom:n4 @atom:p2
+    @bond:n4-p3 @atom:n4 @atom:p3
+    @bond:n4-p4 @atom:n4 @atom:p4
+    @bond:n4-p5 @atom:n4 @atom:p5
+    @bond:n4-py @atom:n4 @atom:py
+    @bond:n4-s @atom:n4 @atom:s
+    @bond:n4-s4 @atom:n4 @atom:s4
+    @bond:n4-s6 @atom:n4 @atom:s6
+    @bond:n4-sh @atom:n4 @atom:sh
+    @bond:n4-ss @atom:n4 @atom:ss
+    @bond:na-na @atom:na @atom:na
+    @bond:na-nb @atom:na @atom:nb
+    @bond:na-nc @atom:na @atom:nc
+    @bond:na-nd @atom:na @atom:nd
+    @bond:na-nh @atom:na @atom:nh
+    @bond:na-no @atom:na @atom:no
+    @bond:na-o @atom:na @atom:o
+    @bond:na-oh @atom:na @atom:oh
+    @bond:na-os @atom:na @atom:os
+    @bond:na-p2 @atom:na @atom:p2
+    @bond:na-p3 @atom:na @atom:p3
+    @bond:na-p4 @atom:na @atom:p4
+    @bond:na-p5 @atom:na @atom:p5
+    @bond:na-pc @atom:na @atom:pc
+    @bond:na-pd @atom:na @atom:pd
+    @bond:na-py @atom:na @atom:py
+    @bond:na-s @atom:na @atom:s
+    @bond:na-s4 @atom:na @atom:s4
+    @bond:na-s6 @atom:na @atom:s6
+    @bond:na-sh @atom:na @atom:sh
+    @bond:na-ss @atom:na @atom:ss
+    @bond:na-sy @atom:na @atom:sy
+    @bond:nb-nb @atom:nb @atom:nb
+    @bond:nb-pb @atom:nb @atom:pb
+    @bond:nc-nc @atom:nc @atom:nc
+    @bond:nc-nd @atom:nc @atom:nd
+    @bond:nc-os @atom:nc @atom:os
+    @bond:nc-ss @atom:nc @atom:ss
+    @bond:nc-sy @atom:nc @atom:sy
+    @bond:nd-nd @atom:nd @atom:nd
+    @bond:nd-os @atom:nd @atom:os
+    @bond:nd-ss @atom:nd @atom:ss
+    @bond:nd-sy @atom:nd @atom:sy
+    @bond:ne-ne @atom:ne @atom:ne
+    @bond:ne-nf @atom:ne @atom:nf
+    @bond:ne-o @atom:ne @atom:o
+    @bond:ne-p2 @atom:ne @atom:p2
+    @bond:ne-pe @atom:ne @atom:pe
+    @bond:ne-px @atom:ne @atom:px
+    @bond:ne-py @atom:ne @atom:py
+    @bond:ne-s @atom:ne @atom:s
+    @bond:ne-sx @atom:ne @atom:sx
+    @bond:ne-sy @atom:ne @atom:sy
+    @bond:nf-nf @atom:nf @atom:nf
+    @bond:nf-o @atom:nf @atom:o
+    @bond:nf-p2 @atom:nf @atom:p2
+    @bond:nf-pf @atom:nf @atom:pf
+    @bond:nf-px @atom:nf @atom:px
+    @bond:nf-py @atom:nf @atom:py
+    @bond:nf-s @atom:nf @atom:s
+    @bond:nf-sx @atom:nf @atom:sx
+    @bond:nf-sy @atom:nf @atom:sy
+    @bond:nh-nh @atom:nh @atom:nh
+    @bond:nh-no @atom:nh @atom:no
+    @bond:nh-o @atom:nh @atom:o
+    @bond:nh-oh @atom:nh @atom:oh
+    @bond:nh-os @atom:nh @atom:os
+    @bond:nh-p2 @atom:nh @atom:p2
+    @bond:nh-p3 @atom:nh @atom:p3
+    @bond:nh-p4 @atom:nh @atom:p4
+    @bond:nh-p5 @atom:nh @atom:p5
+    @bond:nh-s @atom:nh @atom:s
+    @bond:nh-s4 @atom:nh @atom:s4
+    @bond:nh-s6 @atom:nh @atom:s6
+    @bond:nh-sh @atom:nh @atom:sh
+    @bond:nh-ss @atom:nh @atom:ss
+    @bond:nh-sy @atom:nh @atom:sy
+    @bond:n-n1 @atom:n @atom:n1
+    @bond:n-n2 @atom:n @atom:n2
+    @bond:n-n3 @atom:n @atom:n3
+    @bond:n-n4 @atom:n @atom:n4
+    @bond:n-n @atom:n @atom:n
+    @bond:n-na @atom:n @atom:na
+    @bond:n-nc @atom:n @atom:nc
+    @bond:n-nd @atom:n @atom:nd
+    @bond:n-nh @atom:n @atom:nh
+    @bond:n-no @atom:n @atom:no
+    @bond:n-o @atom:n @atom:o
+    @bond:n-oh @atom:n @atom:oh
+    @bond:no-no @atom:no @atom:no
+    @bond:no-o @atom:no @atom:o
+    @bond:no-oh @atom:no @atom:oh
+    @bond:no-os @atom:no @atom:os
+    @bond:no-p2 @atom:no @atom:p2
+    @bond:no-p3 @atom:no @atom:p3
+    @bond:no-p4 @atom:no @atom:p4
+    @bond:no-p5 @atom:no @atom:p5
+    @bond:no-s @atom:no @atom:s
+    @bond:n-os @atom:n @atom:os
+    @bond:no-s4 @atom:no @atom:s4
+    @bond:no-s6 @atom:no @atom:s6
+    @bond:no-sh @atom:no @atom:sh
+    @bond:no-ss @atom:no @atom:ss
+    @bond:n-p2 @atom:n @atom:p2
+    @bond:n-p3 @atom:n @atom:p3
+    @bond:n-p4 @atom:n @atom:p4
+    @bond:n-p5 @atom:n @atom:p5
+    @bond:n-pc @atom:n @atom:pc
+    @bond:n-pd @atom:n @atom:pd
+    @bond:n-s @atom:n @atom:s
+    @bond:n-s4 @atom:n @atom:s4
+    @bond:n-s6 @atom:n @atom:s6
+    @bond:n-sh @atom:n @atom:sh
+    @bond:n-ss @atom:n @atom:ss
+    @bond:n-sy @atom:n @atom:sy
+    @bond:oh-oh @atom:oh @atom:oh
+    @bond:oh-os @atom:oh @atom:os
+    @bond:oh-p2 @atom:oh @atom:p2
+    @bond:oh-p3 @atom:oh @atom:p3
+    @bond:oh-p4 @atom:oh @atom:p4
+    @bond:oh-p5 @atom:oh @atom:p5
+    @bond:oh-py @atom:oh @atom:py
+    @bond:oh-s @atom:oh @atom:s
+    @bond:oh-s4 @atom:oh @atom:s4
+    @bond:oh-s6 @atom:oh @atom:s6
+    @bond:oh-sh @atom:oh @atom:sh
+    @bond:oh-ss @atom:oh @atom:ss
+    @bond:oh-sy @atom:oh @atom:sy
+    @bond:o-o @atom:o @atom:o
+    @bond:o-oh @atom:o @atom:oh
+    @bond:o-os @atom:o @atom:os
+    @bond:o-p2 @atom:o @atom:p2
+    @bond:o-p3 @atom:o @atom:p3
+    @bond:o-p4 @atom:o @atom:p4
+    @bond:o-p5 @atom:o @atom:p5
+    @bond:o-pe @atom:o @atom:pe
+    @bond:o-pf @atom:o @atom:pf
+    @bond:o-px @atom:o @atom:px
+    @bond:o-py @atom:o @atom:py
+    @bond:o-s @atom:o @atom:s
+    @bond:o-s2 @atom:o @atom:s2
+    @bond:o-s4 @atom:o @atom:s4
+    @bond:o-s6 @atom:o @atom:s6
+    @bond:o-sh @atom:o @atom:sh
+    @bond:os-os @atom:os @atom:os
+    @bond:os-p2 @atom:os @atom:p2
+    @bond:os-p3 @atom:os @atom:p3
+    @bond:os-p4 @atom:os @atom:p4
+    @bond:os-p5 @atom:os @atom:p5
+    @bond:os-py @atom:os @atom:py
+    @bond:os-s @atom:os @atom:s
+    @bond:o-ss @atom:o @atom:ss
+    @bond:os-s4 @atom:os @atom:s4
+    @bond:os-s6 @atom:os @atom:s6
+    @bond:os-sh @atom:os @atom:sh
+    @bond:os-ss @atom:os @atom:ss
+    @bond:os-sy @atom:os @atom:sy
+    @bond:o-sx @atom:o @atom:sx
+    @bond:o-sy @atom:o @atom:sy
+    @bond:p2-p2 @atom:p2 @atom:p2
+    @bond:p2-p3 @atom:p2 @atom:p3
+    @bond:p2-p4 @atom:p2 @atom:p4
+    @bond:p2-p5 @atom:p2 @atom:p5
+    @bond:p2-pe @atom:p2 @atom:pe
+    @bond:p2-pf @atom:p2 @atom:pf
+    @bond:p2-s @atom:p2 @atom:s
+    @bond:p2-s4 @atom:p2 @atom:s4
+    @bond:p2-s6 @atom:p2 @atom:s6
+    @bond:p2-sh @atom:p2 @atom:sh
+    @bond:p2-ss @atom:p2 @atom:ss
+    @bond:p3-p3 @atom:p3 @atom:p3
+    @bond:p3-p4 @atom:p3 @atom:p4
+    @bond:p3-p5 @atom:p3 @atom:p5
+    @bond:p3-s @atom:p3 @atom:s
+    @bond:p3-s4 @atom:p3 @atom:s4
+    @bond:p3-s6 @atom:p3 @atom:s6
+    @bond:p3-sh @atom:p3 @atom:sh
+    @bond:p3-ss @atom:p3 @atom:ss
+    @bond:p4-p4 @atom:p4 @atom:p4
+    @bond:p4-p5 @atom:p4 @atom:p5
+    @bond:p4-s @atom:p4 @atom:s
+    @bond:p4-s4 @atom:p4 @atom:s4
+    @bond:p4-s6 @atom:p4 @atom:s6
+    @bond:p4-sh @atom:p4 @atom:sh
+    @bond:p4-ss @atom:p4 @atom:ss
+    @bond:p5-p5 @atom:p5 @atom:p5
+    @bond:p5-s @atom:p5 @atom:s
+    @bond:p5-s4 @atom:p5 @atom:s4
+    @bond:p5-s6 @atom:p5 @atom:s6
+    @bond:p5-sh @atom:p5 @atom:sh
+    @bond:p5-ss @atom:p5 @atom:ss
+    @bond:pe-pe @atom:pe @atom:pe
+    @bond:pe-pf @atom:pe @atom:pf
+    @bond:pe-px @atom:pe @atom:px
+    @bond:pe-py @atom:pe @atom:py
+    @bond:pe-s @atom:pe @atom:s
+    @bond:pe-sx @atom:pe @atom:sx
+    @bond:pe-sy @atom:pe @atom:sy
+    @bond:pf-pf @atom:pf @atom:pf
+    @bond:pf-px @atom:pf @atom:px
+    @bond:pf-py @atom:pf @atom:py
+    @bond:pf-s @atom:pf @atom:s
+    @bond:pf-sx @atom:pf @atom:sx
+    @bond:pf-sy @atom:pf @atom:sy
+    @bond:px-py @atom:px @atom:py
+    @bond:px-sx @atom:px @atom:sx
+    @bond:px-sy @atom:px @atom:sy
+    @bond:py-py @atom:py @atom:py
+    @bond:py-sx @atom:py @atom:sx
+    @bond:py-sy @atom:py @atom:sy
+    @bond:s4-s4 @atom:s4 @atom:s4
+    @bond:s4-s6 @atom:s4 @atom:s6
+    @bond:s4-sh @atom:s4 @atom:sh
+    @bond:s4-ss @atom:s4 @atom:ss
+    @bond:s6-s6 @atom:s6 @atom:s6
+    @bond:s6-sh @atom:s6 @atom:sh
+    @bond:s6-ss @atom:s6 @atom:ss
+    @bond:sh-sh @atom:sh @atom:sh
+    @bond:sh-ss @atom:sh @atom:ss
+    @bond:s-s @atom:s @atom:s
+    @bond:s-s2 @atom:s @atom:s2
+    @bond:s-s4 @atom:s @atom:s4
+    @bond:s-s6 @atom:s @atom:s6
+    @bond:s-sh @atom:s @atom:sh
+    @bond:s-ss @atom:s @atom:ss
+    @bond:ss-ss @atom:ss @atom:ss
+    @bond:sx-sx @atom:sx @atom:sx
+    @bond:sx-sy @atom:sx @atom:sy
+    @bond:sy-sy @atom:sy @atom:sy
+    @bond:br-cd @atom:br @atom:cd
+    @bond:c1-cf @atom:c1 @atom:cf
+    @bond:cd-f @atom:cd @atom:f
+    @bond:cd-n4 @atom:cd @atom:n4
+    @bond:cd-nf @atom:cd @atom:nf
+    @bond:cd-no @atom:cd @atom:no
+    @bond:cd-sh @atom:cd @atom:sh
+    @bond:cd-sx @atom:cd @atom:sx
+    @bond:cc-cy @atom:cc @atom:cy
+    @bond:cf-cl @atom:cf @atom:cl
+    @bond:cf-cx @atom:cf @atom:cx
+    @bond:cf-cy @atom:cf @atom:cy
+    @bond:cf-na @atom:cf @atom:na
+    @bond:cf-ss @atom:cf @atom:ss
+    @bond:cq-na @atom:cq @atom:na
+    @bond:cq-nb @atom:cq @atom:nb
+  } # (end of Bonds By Type)
+
+  write_once("In Settings") {
+    angle_coeff @angle:hw-ow-hw harmonic 100.00 104.52   # AMBER 1 TIP3P_water
+    angle_coeff @angle:hw-hw-ow harmonic 0.00 127.74   # AMBER 1 (found_in_crystallographic_water_with_3_bonds)
+    angle_coeff @angle:br-c1-br harmonic 57.76 180.00   # Guess 0
+    angle_coeff @angle:br-c1-c1 harmonic 54.93 180.00   # SOURCE3 1 0.0000
+    angle_coeff @angle:c1-c1-c1 harmonic 64.41 180.00   # SOURCE3 1 0.0000
+    angle_coeff @angle:c1-c1-c2 harmonic 60.84 180.00   # SOURCE3 2 0.0000
+    angle_coeff @angle:c1-c1-c3 harmonic 56.28 178.46   # SOURCE4 188 0.6631
+    angle_coeff @angle:c1-c1-ca harmonic 56.92 180.00   # SOURCE3 1
+    angle_coeff @angle:c1-c1-cl harmonic 51.40 180.00   # SOURCE3 1
+    angle_coeff @angle:c1-c1-f harmonic 61.02 180.00   # SOURCE3 1
+    angle_coeff @angle:c1-c1-ha harmonic 44.84 178.38   # SOURCE3 41 2.0683
+    angle_coeff @angle:c1-c1-hc harmonic 44.73 180.00   # SOURCE3 1
+    angle_coeff @angle:c1-c1-i harmonic 49.80 180.00   # SOURCE3 1 0.0000
+    angle_coeff @angle:c1-c1-n1 harmonic 67.17 180.00   # SOURCE3 1
+    angle_coeff @angle:c1-c1-n2 harmonic 65.17 180.00   # SOURCE3 1
+    angle_coeff @angle:c1-c1-n3 harmonic 59.77 180.00   # SOURCE3 1
+    angle_coeff @angle:c1-c1-n4 harmonic 59.09 179.56   # SOURCE3 3 0.3096
+    angle_coeff @angle:c1-c1-n harmonic 62.13 177.18   # SOURCE3 1 0.0000
+    angle_coeff @angle:c1-c1-na harmonic 61.23 176.75   # SOURCE3 8 2.9328
+    angle_coeff @angle:c1-c1-nh harmonic 61.44 179.27   # SOURCE3 3 0.2357
+    angle_coeff @angle:c1-c1-no harmonic 59.38 180.00   # SOURCE3 3 0.0000
+    angle_coeff @angle:c1-c1-o harmonic 66.79 180.00   # SOURCE3 1 0.0000
+    angle_coeff @angle:c1-c1-oh harmonic 62.70 176.65   # SOURCE3 1 0.0000
+    angle_coeff @angle:c1-c1-os harmonic 62.77 176.42   # SOURCE3 2 0.0000
+    angle_coeff @angle:c1-c1-p2 harmonic 65.19 180.00   # SOURCE3 1
+    angle_coeff @angle:c1-c1-p3 harmonic 66.41 169.63   # SOURCE3 2 0.0000
+    angle_coeff @angle:c1-c1-p4 harmonic 64.47 180.00   # SOURCE3 1
+    angle_coeff @angle:c1-c1-p5 harmonic 66.52 176.17   # SOURCE3 2 0.0000
+    angle_coeff @angle:c1-c1-s4 harmonic 54.12 167.47   # SOURCE3 2 0.0000
+    angle_coeff @angle:c1-c1-s6 harmonic 53.74 174.38   # SOURCE3 2 0.0000
+    angle_coeff @angle:c1-c1-s harmonic 55.65 179.97   # SOURCE3 1 0.0000
+    angle_coeff @angle:c1-c1-sh harmonic 54.14 180.00   # SOURCE3 1
+    angle_coeff @angle:c1-c1-ss harmonic 55.22 173.22   # SOURCE3 2 0.0000
+    angle_coeff @angle:c2-c1-c2 harmonic 58.20 180.00   # SOURCE3 1 0.0000
+    angle_coeff @angle:c2-c1-ce harmonic 58.18 179.01   # SOURCE4 6 0.4656
+    angle_coeff @angle:c2-c1-n1 harmonic 63.14 180.00   # HF/6-31G* 1
+    angle_coeff @angle:c2-c1-o harmonic 63.07 179.50   # SOURCE2 1 0.0000
+    angle_coeff @angle:c2-c1-s2 harmonic 56.73 172.98   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-c1-c3 harmonic 51.75 180.00   # Guess 0
+    angle_coeff @angle:c3-c1-cg harmonic 55.79 178.52   # SOURCE4 39 0.5063
+    angle_coeff @angle:c3-c1-n1 harmonic 58.10 178.50   # SOURCE4 77 0.5443
+    angle_coeff @angle:ca-c1-ca harmonic 52.83 180.00   # Guess 0
+    angle_coeff @angle:c-c1-c1 harmonic 56.33 180.00   # SOURCE3 1
+    angle_coeff @angle:cg-c1-ha harmonic 43.98 177.41   # SOURCE3 22 2.4947
+    angle_coeff @angle:ch-c1-ha harmonic 43.98 177.41   # SOURCE3 22 same_as_cg-c1-ha
+    angle_coeff @angle:cl-c1-cl harmonic 46.64 180.00   # Guess 0
+    angle_coeff @angle:f-c1-f harmonic 58.19 180.00   # Guess 0
+    angle_coeff @angle:i-c1-i harmonic 53.41 180.00   # Guess 0
+    angle_coeff @angle:n1-c1-n1 harmonic 93.20 102.01   # SOURCE3 1
+    angle_coeff @angle:n1-c1-n3 harmonic 63.71 169.70   # SOURCE2 1 0.0000
+    angle_coeff @angle:n1-c1-nh harmonic 64.02 177.43   # SOURCE4 7 0.7877
+    angle_coeff @angle:n1-c1-os harmonic 64.72 178.59   # SOURCE3 1 0.0000
+    angle_coeff @angle:n1-c1-p3 harmonic 67.69 171.20   # SOURCE2 1 0.0000
+    angle_coeff @angle:n1-c1-ss harmonic 55.82 178.68   # SOURCE3 1 0.0000
+    angle_coeff @angle:n2-c1-n2 harmonic 65.99 180.00   # Guess 0
+    angle_coeff @angle:n2-c1-o harmonic 69.15 171.79   # SOURCE3 2 0.3594
+    angle_coeff @angle:n2-c1-s harmonic 57.48 176.01   # SOURCE4 9 0.1123
+    angle_coeff @angle:n3-c1-n3 harmonic 57.36 180.00   # Guess 0
+    angle_coeff @angle:n4-c1-n4 harmonic 56.35 180.00   # Guess 0
+    angle_coeff @angle:na-c1-na harmonic 58.62 180.00   # Guess 0
+    angle_coeff @angle:ne-c1-o harmonic 69.39 172.33   # SOURCE3 1 0.0000
+    angle_coeff @angle:ne-c1-s harmonic 57.59 175.81   # SOURCE4 8 0.2356
+    angle_coeff @angle:nf-c1-o harmonic 69.39 172.33   # SOURCE3 1 same_as_ne-c1-o
+    angle_coeff @angle:nh-c1-nh harmonic 59.55 180.00   # Guess 0
+    angle_coeff @angle:n-c1-n harmonic 60.03 180.00   # Guess 0
+    angle_coeff @angle:no-c1-no harmonic 56.83 180.00   # Guess 0
+    angle_coeff @angle:oh-c1-oh harmonic 60.91 180.00   # Guess 0
+    angle_coeff @angle:o-c1-o harmonic 69.27 180.00   # Guess 0
+    angle_coeff @angle:os-c1-os harmonic 60.96 180.00   # Guess 0
+    angle_coeff @angle:p2-c1-p2 harmonic 80.59 180.00   # Guess 0
+    angle_coeff @angle:p3-c1-p3 harmonic 79.69 180.00   # Guess 0
+    angle_coeff @angle:p4-c1-p4 harmonic 79.69 180.00   # Guess 0
+    angle_coeff @angle:p5-c1-p5 harmonic 81.37 180.00   # Guess 0
+    angle_coeff @angle:s2-c1-s2 harmonic 55.83 180.00   # Guess 0
+    angle_coeff @angle:s4-c1-s4 harmonic 51.00 180.00   # Guess 0
+    angle_coeff @angle:s6-c1-s6 harmonic 51.72 180.00   # Guess 0
+    angle_coeff @angle:sh-c1-sh harmonic 53.01 180.00   # Guess 0
+    angle_coeff @angle:s-c1-s harmonic 54.63 180.00   # Guess 0
+    angle_coeff @angle:ss-c1-ss harmonic 53.04 180.00   # Guess 0
+    angle_coeff @angle:br-c2-br harmonic 68.56 115.06   # SOURCE3 1 0.0000
+    angle_coeff @angle:br-c2-c2 harmonic 63.97 118.96   # SOURCE4 6 0.4902
+    angle_coeff @angle:br-c2-c3 harmonic 63.71 115.33   # SOURCE4 6 0.5872
+    angle_coeff @angle:br-c2-ce harmonic 63.21 121.59   # SOURCE4 7 0.7078
+    angle_coeff @angle:br-c2-h4 harmonic 43.04 113.94   # SOURCE4 6 0.4017
+    angle_coeff @angle:br-c2-ha harmonic 43.18 113.28   # SOURCE3 1 0.0000
+    angle_coeff @angle:c1-c2-c1 harmonic 72.26 116.77   # SOURCE3 1
+    angle_coeff @angle:c1-c2-c2 harmonic 70.34 121.62   # SOURCE3 1
+    angle_coeff @angle:c1-c2-c3 harmonic 64.22 124.92   # SOURCE4 17 0.7576
+    angle_coeff @angle:c1-c2-f harmonic 67.99 124.90   # SOURCE2 1 0.0000
+    angle_coeff @angle:c1-c2-ha harmonic 50.43 121.37   # SOURCE3 8 0.0055
+    angle_coeff @angle:c2-c2-c2 harmonic 69.84 121.81   # SOURCE3 10 0.3843
+    angle_coeff @angle:c2-c2-c3 harmonic 64.33 123.42   # SOURCE3 41 2.6057
+    angle_coeff @angle:c2-c2-ca harmonic 66.88 117.00   # SOURCE3 1
+    angle_coeff @angle:c2-c2-cc harmonic 70.22 117.21   # SOURCE3 2 0.3418
+    angle_coeff @angle:c2-c2-cd harmonic 70.22 117.21   # SOURCE3 2 same_as_c2-c2-cc
+    angle_coeff @angle:c2-c2-cl harmonic 58.43 122.85   # SOURCE4 23 0.6711
+    angle_coeff @angle:c2-c2-cx harmonic 64.50 125.40   # SOURCE4 12 1.8494
+    angle_coeff @angle:c2-c2-cy harmonic 70.42 103.30   # SOURCE2 1 0.0000
+    angle_coeff @angle:c2-c2-f harmonic 68.11 122.92   # SOURCE4 12 0.5301
+    angle_coeff @angle:c2-c2-h4 harmonic 49.75 122.54   # SOURCE4 69 1.1900
+    angle_coeff @angle:c2-c2-ha harmonic 50.04 120.94   # SOURCE3 254 1.3150
+    angle_coeff @angle:c2-c2-hc harmonic 50.30 119.70   # SOURCE3 1
+    angle_coeff @angle:c2-c2-hx harmonic 48.98 126.45   # SOURCE3 3 0.0219
+    angle_coeff @angle:c2-c2-i harmonic 56.28 121.03   # SOURCE3 2 0.0000
+    angle_coeff @angle:c2-c2-n1 harmonic 71.69 122.98   # HF/6-31G* 1
+    angle_coeff @angle:c2-c2-n2 harmonic 71.29 126.01   # SOURCE3 1 0.0000
+    angle_coeff @angle:c2-c2-n3 harmonic 70.33 124.55   # SOURCE3 1
+    angle_coeff @angle:c2-c2-n4 harmonic 67.18 121.52   # SOURCE3 5 1.2656
+    angle_coeff @angle:c2-c2-n harmonic 68.86 123.20   # SOURCE4 15 1.8657
+    angle_coeff @angle:c2-c2-na harmonic 69.83 121.38   # SOURCE3 26 6.9463
+    angle_coeff @angle:c2-c2-nh harmonic 69.80 124.99   # SOURCE3 7 0.9929
+    angle_coeff @angle:c2-c2-no harmonic 67.52 124.09   # SOURCE4 6 1.2772
+    angle_coeff @angle:c2-c2-o harmonic 71.92 130.89   # SOURCE3 2 0.0201
+    angle_coeff @angle:c2-c2-oh harmonic 71.64 122.07   # SOURCE4 6 1.0883
+    angle_coeff @angle:c2-c2-os harmonic 71.04 121.89   # SOURCE4 33 1.3457
+    angle_coeff @angle:c2-c2-p2 harmonic 84.73 115.10   # SOURCE3 1
+    angle_coeff @angle:c2-c2-p3 harmonic 75.19 124.83   # SOURCE3 5 2.1222
+    angle_coeff @angle:c2-c2-p4 harmonic 77.22 119.76   # SOURCE3 1
+    angle_coeff @angle:c2-c2-p5 harmonic 73.70 125.97   # SOURCE3 1
+    angle_coeff @angle:c2-c2-s4 harmonic 62.85 119.84   # SOURCE3 1
+    angle_coeff @angle:c2-c2-s6 harmonic 62.81 120.01   # SOURCE3 1
+    angle_coeff @angle:c2-c2-s harmonic 61.25 129.37   # SOURCE3 2 0.0000
+    angle_coeff @angle:c2-c2-sh harmonic 60.87 125.70   # SOURCE3 3 1.3390
+    angle_coeff @angle:c2-c2-ss harmonic 62.79 122.86   # SOURCE4 13 1.7467
+    angle_coeff @angle:c3-c2-c3 harmonic 62.70 116.52   # SOURCE3 15 3.1001
+    angle_coeff @angle:c3-c2-cc harmonic 63.22 125.39   # CORR 27
+    angle_coeff @angle:c3-c2-cd harmonic 63.22 125.39   # CORR 27
+    angle_coeff @angle:c3-c2-ce harmonic 64.17 123.08   # CORR 1288
+    angle_coeff @angle:c3-c2-cf harmonic 64.17 123.08   # CORR 1288
+    angle_coeff @angle:c3-c2-h4 harmonic 45.30 119.25   # SOURCE4 22 2.1707
+    angle_coeff @angle:c3-c2-ha harmonic 45.66 117.30   # SOURCE3 33 1.7453
+    angle_coeff @angle:c3-c2-hc harmonic 45.15 120.00   # SOURCE3 1
+    angle_coeff @angle:c3-c2-n2 harmonic 66.47 123.52   # SOURCE4 141 2.2935
+    angle_coeff @angle:c3-c2-n harmonic 66.79 114.80   # SOURCE4 12 1.8112
+    angle_coeff @angle:c3-c2-na harmonic 64.95 122.54   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-c2-ne harmonic 66.96 122.15   # SOURCE3 4 0.2197
+    angle_coeff @angle:c3-c2-nf harmonic 66.96 122.15   # SOURCE3 4 same_as_c3-c2-ne
+    angle_coeff @angle:c3-c2-nh harmonic 66.69 118.59   # SOURCE3 6 2.2622
+    angle_coeff @angle:c3-c2-o harmonic 67.88 123.18   # SOURCE4 5 0.9226
+    angle_coeff @angle:c3-c2-oh harmonic 68.50 115.04   # SOURCE4 36 2.0110
+    angle_coeff @angle:c3-c2-os harmonic 68.77 112.69   # SOURCE4 50 2.4254
+    angle_coeff @angle:c3-c2-p2 harmonic 78.98 122.74   # SOURCE3 2 0.0000
+    angle_coeff @angle:c3-c2-s harmonic 62.79 115.44   # SOURCE3 2 0.0115
+    angle_coeff @angle:c3-c2-ss harmonic 61.62 119.66   # SOURCE4 45 1.9732
+    angle_coeff @angle:ca-c2-ca harmonic 63.51 117.88   # SOURCE3 1
+    angle_coeff @angle:ca-c2-hc harmonic 45.28 123.30   # SOURCE3 1
+    angle_coeff @angle:c-c2-c2 harmonic 67.93 120.70   # SOURCE3 1
+    angle_coeff @angle:c-c2-c3 harmonic 63.87 119.70   # SOURCE3 1
+    angle_coeff @angle:c-c2-c harmonic 66.57 118.88   # SOURCE3 1
+    angle_coeff @angle:cc-c2-h4 harmonic 49.19 120.33   # SOURCE4 7 0.0865
+    angle_coeff @angle:cc-c2-ha harmonic 49.07 120.76   # SOURCE3 11 1.4155
+    angle_coeff @angle:cc-c2-nh harmonic 69.46 122.96   # SOURCE4 10 0.7347
+    angle_coeff @angle:cc-c2-o harmonic 72.80 123.59   # SOURCE4 6 0.0560
+    angle_coeff @angle:cd-c2-ha harmonic 49.07 120.76   # SOURCE3 11 1.4155
+    angle_coeff @angle:ce-c2-cl harmonic 58.06 123.90   # SOURCE4 11 0.3570
+    angle_coeff @angle:ce-c2-h4 harmonic 49.38 122.29   # SOURCE4 75 1.4008
+    angle_coeff @angle:ce-c2-ha harmonic 49.57 121.19   # SOURCE3 122 0.5318
+    angle_coeff @angle:ce-c2-na harmonic 68.82 123.71   # SOURCE4 6 2.0109
+    angle_coeff @angle:ce-c2-nh harmonic 70.64 120.72   # SOURCE4 93 2.2537
+    angle_coeff @angle:ce-c2-no harmonic 68.45 119.65   # SOURCE4 5 0.9817
+    angle_coeff @angle:ce-c2-o harmonic 73.66 123.08   # SOURCE4 5 0.2391
+    angle_coeff @angle:ce-c2-oh harmonic 70.90 123.27   # SOURCE4 42 1.8111
+    angle_coeff @angle:ce-c2-os harmonic 70.47 122.52   # SOURCE4 51 2.4680
+    angle_coeff @angle:cf-c2-ha harmonic 49.57 121.19   # SOURCE3 122 same_as_ce-c2-ha
+    angle_coeff @angle:c-c2-ha harmonic 47.67 121.33   # SOURCE3 4 0.2462
+    angle_coeff @angle:c-c2-hc harmonic 48.00 119.70   # SOURCE3 1
+    angle_coeff @angle:cl-c2-cl harmonic 55.44 114.27   # SOURCE4 10 0.5850
+    angle_coeff @angle:cl-c2-h4 harmonic 40.76 113.77   # SOURCE4 9 0.6228
+    angle_coeff @angle:cl-c2-ha harmonic 40.86 113.20   # SOURCE3 1 0.0000
+    angle_coeff @angle:cx-c2-ha harmonic 46.61 115.89   # SOURCE4 15 0.3682
+    angle_coeff @angle:f-c2-f harmonic 70.67 109.60   # SOURCE2 2 0.6000
+    angle_coeff @angle:f-c2-ha harmonic 51.25 110.00   # SOURCE2 1 0.0000
+    angle_coeff @angle:h4-c2-n2 harmonic 52.40 120.69   # SOURCE4 13 1.3105
+    angle_coeff @angle:h4-c2-n harmonic 50.48 113.57   # SOURCE4 26 1.0283
+    angle_coeff @angle:h4-c2-na harmonic 51.03 113.22   # SOURCE4 9 0.6345
+    angle_coeff @angle:h4-c2-ne harmonic 52.87 119.63   # SOURCE4 10 1.6786
+    angle_coeff @angle:h4-c2-nh harmonic 51.55 115.64   # SOURCE4 31 1.0081
+    angle_coeff @angle:h4-c2-no harmonic 49.39 113.38   # SOURCE4 6 0.1240
+    angle_coeff @angle:h4-c2-os harmonic 52.23 113.70   # SOURCE3 13 2.0464
+    angle_coeff @angle:h4-c2-ss harmonic 42.85 118.47   # SOURCE3 9 2.5335
+    angle_coeff @angle:h5-c2-n2 harmonic 52.41 120.16   # SOURCE4 27 1.8999
+    angle_coeff @angle:h5-c2-na harmonic 48.23 126.39   # SOURCE3 4 0.3299
+    angle_coeff @angle:h5-c2-ne harmonic 52.76 119.62   # SOURCE4 17 1.3235
+    angle_coeff @angle:h5-c2-nh harmonic 51.85 113.93   # SOURCE4 50 0.8394
+    angle_coeff @angle:ha-c2-ha harmonic 38.02 117.65   # SOURCE3 349 1.3426
+    angle_coeff @angle:ha-c2-n1 harmonic 51.83 120.76   # SOURCE3 8 0.6632
+    angle_coeff @angle:ha-c2-n2 harmonic 52.39 120.54   # SOURCE3 92 1.4571
+    angle_coeff @angle:ha-c2-n3 harmonic 52.44 113.54   # SOURCE3 1
+    angle_coeff @angle:ha-c2-n harmonic 50.49 113.40   # SOURCE3 4 1.2182
+    angle_coeff @angle:ha-c2-na harmonic 51.18 112.42   # SOURCE3 8 0.6507
+    angle_coeff @angle:ha-c2-ne harmonic 52.48 121.18   # SOURCE3 68 0.6824
+    angle_coeff @angle:ha-c2-nf harmonic 52.48 121.18   # SOURCE3 68 same_as_ha-c2-ne
+    angle_coeff @angle:ha-c2-nh harmonic 51.29 116.68   # SOURCE3 13 2.5734
+    angle_coeff @angle:ha-c2-no harmonic 49.64 112.14   # SOURCE3 2 0.0264
+    angle_coeff @angle:ha-c2-o harmonic 55.30 117.23   # SOURCE3 2 0.0201
+    angle_coeff @angle:ha-c2-oh harmonic 52.34 116.18   # SOURCE3 2 0.0000
+    angle_coeff @angle:ha-c2-os harmonic 52.43 112.69   # SOURCE3 13 2.5851
+    angle_coeff @angle:ha-c2-p2 harmonic 55.74 121.48   # SOURCE3 122 0.4329
+    angle_coeff @angle:ha-c2-p3 harmonic 52.04 114.31   # SOURCE3 3 0.0000
+    angle_coeff @angle:ha-c2-p4 harmonic 51.62 117.86   # SOURCE3 1
+    angle_coeff @angle:ha-c2-p5 harmonic 49.81 120.10   # SOURCE3 2 0.0000
+    angle_coeff @angle:ha-c2-pe harmonic 55.05 121.46   # SOURCE3 104 0.7821
+    angle_coeff @angle:ha-c2-pf harmonic 55.05 121.46   # SOURCE3 104 same_as_ha-c2-pe
+    angle_coeff @angle:ha-c2-s2 harmonic 46.19 118.74   # SOURCE3 2 0.0000
+    angle_coeff @angle:ha-c2-s4 harmonic 42.81 115.30   # SOURCE3 2 0.0000
+    angle_coeff @angle:ha-c2-s harmonic 43.42 115.70   # SOURCE3 2 0.0000
+    angle_coeff @angle:ha-c2-s6 harmonic 42.58 116.60   # SOURCE3 2 0.0000
+    angle_coeff @angle:ha-c2-sh harmonic 43.04 111.74   # SOURCE3 1 0.0000
+    angle_coeff @angle:ha-c2-ss harmonic 43.18 116.72   # SOURCE3 7 2.7543
+    angle_coeff @angle:hc-c2-hc harmonic 37.81 118.92   # SOURCE3 1
+    angle_coeff @angle:hc-c2-n2 harmonic 52.42 120.40   # SOURCE3 1
+    angle_coeff @angle:hc-c2-n harmonic 50.35 114.04   # SOURCE3 1
+    angle_coeff @angle:hc-c2-na harmonic 49.73 119.10   # SOURCE3 1
+    angle_coeff @angle:hc-c2-nh harmonic 52.03 113.36   # SOURCE3 1
+    angle_coeff @angle:hc-c2-no harmonic 49.64 112.12   # SOURCE3 1
+    angle_coeff @angle:hc-c2-oh harmonic 52.33 116.22   # SOURCE3 1
+    angle_coeff @angle:hc-c2-os harmonic 51.65 116.11   # SOURCE3 1
+    angle_coeff @angle:hc-c2-p3 harmonic 51.40 117.19   # SOURCE3 1
+    angle_coeff @angle:hc-c2-p5 harmonic 49.92 119.58   # SOURCE3 1
+    angle_coeff @angle:hc-c2-s4 harmonic 42.66 116.12   # SOURCE3 1
+    angle_coeff @angle:hc-c2-s6 harmonic 42.79 115.45   # SOURCE3 1
+    angle_coeff @angle:hc-c2-sh harmonic 42.31 115.63   # SOURCE3 1
+    angle_coeff @angle:hc-c2-ss harmonic 43.38 115.62   # SOURCE3 1
+    angle_coeff @angle:hx-c2-n4 harmonic 48.42 113.03   # SOURCE3 3 0.3873
+    angle_coeff @angle:i-c2-i harmonic 60.96 117.94   # SOURCE3 1 0.0000
+    angle_coeff @angle:n1-c2-n1 harmonic 73.61 124.15   # HF/6-31G* 1
+    angle_coeff @angle:n2-c2-n2 harmonic 77.96 113.82   # SOURCE3 1 0.0000
+    angle_coeff @angle:n2-c2-n4 harmonic 72.03 113.05   # SOURCE4 6 0.3318
+    angle_coeff @angle:n2-c2-na harmonic 71.71 123.62   # SOURCE3 1 0.0000
+    angle_coeff @angle:n2-c2-nh harmonic 72.62 124.27   # SOURCE3 12 2.4114
+    angle_coeff @angle:n2-c2-oh harmonic 74.36 122.08   # SOURCE3 1 0.0000
+    angle_coeff @angle:n2-c2-os harmonic 74.32 119.82   # SOURCE4 20 1.2664
+    angle_coeff @angle:n2-c2-ss harmonic 62.86 129.77   # SOURCE3 1 0.0000
+    angle_coeff @angle:n3-c2-n3 harmonic 73.45 118.47   # SOURCE3 1
+    angle_coeff @angle:n4-c2-n4 harmonic 67.72 113.93   # SOURCE3 1 0.0000
+    angle_coeff @angle:n4-c2-ss harmonic 64.40 116.26   # SOURCE4 7 2.4226
+    angle_coeff @angle:na-c2-na harmonic 73.65 109.33   # SOURCE3 3 3.0187
+    angle_coeff @angle:ne-c2-nh harmonic 73.03 123.56   # CORR 128
+    angle_coeff @angle:ne-c2-os harmonic 74.86 118.76   # SOURCE4 5 0.3382
+    angle_coeff @angle:ne-c2-ss harmonic 65.41 120.06   # SOURCE4 9 1.3423
+    angle_coeff @angle:nf-c2-nh harmonic 73.03 123.56   # CORR 128
+    angle_coeff @angle:nh-c2-nh harmonic 74.46 112.72   # SOURCE4 257 1.8176
+    angle_coeff @angle:nh-c2-oh harmonic 74.05 117.16   # SOURCE4 7 0.8698
+    angle_coeff @angle:nh-c2-os harmonic 74.32 114.29   # SOURCE4 18 1.0900
+    angle_coeff @angle:nh-c2-ss harmonic 67.23 111.55   # SOURCE4 37 1.1778
+    angle_coeff @angle:n-c2-n2 harmonic 70.56 125.95   # SOURCE3 2 5.0202
+    angle_coeff @angle:n-c2-n harmonic 71.55 113.23   # SOURCE3 1 0.0000
+    angle_coeff @angle:n-c2-na harmonic 74.57 105.42   # SOURCE3 1 0.0000
+    angle_coeff @angle:n-c2-ne harmonic 70.89 125.38   # SOURCE4 10 1.6819
+    angle_coeff @angle:n-c2-nh harmonic 74.20 109.14   # SOURCE4 22 1.5634
+    angle_coeff @angle:no-c2-no harmonic 69.43 113.90   # SOURCE3 1 0.0000
+    angle_coeff @angle:n-c2-ss harmonic 66.83 111.06   # SOURCE4 9 0.5522
+    angle_coeff @angle:oh-c2-oh harmonic 76.03 114.33   # SOURCE3 1 0.0000
+    angle_coeff @angle:o-c2-o harmonic 80.23 121.69   # SOURCE3 1
+    angle_coeff @angle:o-c2-oh harmonic 76.69 121.23   # SOURCE4 6 0.0958
+    angle_coeff @angle:o-c2-s harmonic 64.15 127.68   # SOURCE3 2 0.0547
+    angle_coeff @angle:os-c2-os harmonic 74.21 115.80   # SOURCE3 1 0.0000
+    angle_coeff @angle:p2-c2-p2 harmonic 100.59 129.80   # SOURCE3 1
+    angle_coeff @angle:p3-c2-p3 harmonic 97.08 115.54   # SOURCE3 1 0.0000
+    angle_coeff @angle:p5-c2-p5 harmonic 92.92 121.85   # SOURCE3 1
+    angle_coeff @angle:s4-c2-s4 harmonic 61.89 120.32   # SOURCE3 1
+    angle_coeff @angle:s4-c2-s6 harmonic 61.98 119.95   # SOURCE3 1
+    angle_coeff @angle:s6-c2-s6 harmonic 61.98 119.97   # SOURCE3 1
+    angle_coeff @angle:sh-c2-sh harmonic 63.96 110.48   # SOURCE3 1 0.0000
+    angle_coeff @angle:sh-c2-ss harmonic 62.65 117.82   # SOURCE3 1
+    angle_coeff @angle:s-c2-s harmonic 62.47 121.67   # SOURCE3 1
+    angle_coeff @angle:ss-c2-ss harmonic 62.77 120.24   # SOURCE3 1 0.0000
+    angle_coeff @angle:br-c3-br harmonic 67.46 109.03   # SOURCE4 6 0.5435
+    angle_coeff @angle:br-c3-c1 harmonic 62.77 111.80   # SOURCE2 3 0.2160
+    angle_coeff @angle:br-c3-c3 harmonic 63.03 109.25   # SOURCE3 10 0.5685
+    angle_coeff @angle:br-c3-c harmonic 62.92 110.37   # SOURCE4 13 2.4747
+    angle_coeff @angle:br-c3-h1 harmonic 43.12 103.04   # SOURCE3 5 0.3092
+    angle_coeff @angle:br-c3-h2 harmonic 42.34 107.10   # SOURCE4 7 0.2378
+    angle_coeff @angle:br-c3-hc harmonic 42.40 106.50   # SOURCE3 1
+    angle_coeff @angle:c1-c3-c1 harmonic 66.50 109.00   # SOURCE2 1 0.0000
+    angle_coeff @angle:c1-c3-c2 harmonic 65.00 111.11   # SOURCE4 12 0.7366
+    angle_coeff @angle:c1-c3-c3 harmonic 64.29 111.42   # SOURCE4 197 1.2106
+    angle_coeff @angle:c1-c3-ca harmonic 64.93 110.95   # SOURCE4 28 1.1203
+    angle_coeff @angle:c1-c3-cc harmonic 64.32 114.20   # CORR 13
+    angle_coeff @angle:c1-c3-cd harmonic 64.32 114.20   # CORR 13
+    angle_coeff @angle:c1-c3-cl harmonic 58.49 110.63   # SOURCE2 3 1.2257
+    angle_coeff @angle:c1-c3-h1 harmonic 48.35 109.29   # SOURCE4 133 0.5701
+    angle_coeff @angle:c1-c3-hc harmonic 48.25 109.75   # SOURCE3 12 0.8436
+    angle_coeff @angle:c1-c3-hx harmonic 47.76 112.05   # SOURCE4 17 0.2587
+    angle_coeff @angle:c1-c3-n3 harmonic 67.03 112.59   # SOURCE4 28 0.9555
+    angle_coeff @angle:c1-c3-n4 harmonic 66.53 112.04   # SOURCE4 11 0.5701
+    angle_coeff @angle:c1-c3-n harmonic 67.41 112.08   # SOURCE4 18 0.9568
+    angle_coeff @angle:c1-c3-nh harmonic 67.25 112.79   # SOURCE4 8 0.9453
+    angle_coeff @angle:c1-c3-oh harmonic 69.49 109.14   # SOURCE4 39 0.6500
+    angle_coeff @angle:c1-c3-os harmonic 69.27 108.88   # SOURCE4 31 0.9597
+    angle_coeff @angle:c2-c3-c2 harmonic 63.93 112.08   # SOURCE4 153 0.7742
+    angle_coeff @angle:c2-c3-c3 harmonic 63.53 111.44   # SOURCE4 2891 1.7167
+    angle_coeff @angle:c2-c3-ca harmonic 63.71 112.45   # SOURCE4 141 1.6755
+    angle_coeff @angle:c2-c3-cc harmonic 64.24 111.64   # CORR 32
+    angle_coeff @angle:c2-c3-cd harmonic 64.24 111.64   # CORR 32
+    angle_coeff @angle:c2-c3-ce harmonic 64.05 111.87   # CORR 38
+    angle_coeff @angle:c2-c3-cf harmonic 64.05 111.87   # CORR 38
+    angle_coeff @angle:c2-c3-cl harmonic 57.71 112.07   # SOURCE4 6 0.9936
+    angle_coeff @angle:c2-c3-cx harmonic 63.65 112.62   # SOURCE4 17 1.3287
+    angle_coeff @angle:c2-c3-cy harmonic 66.76 101.33   # SOURCE4 58 0.9262
+    angle_coeff @angle:c2-c3-f harmonic 66.52 110.96   # SOURCE4 25 0.2829
+    angle_coeff @angle:c2-c3-h1 harmonic 47.03 110.46   # SOURCE3 17 1.1525
+    angle_coeff @angle:c2-c3-h2 harmonic 46.84 111.19   # SOURCE4 17 0.8311
+    angle_coeff @angle:c2-c3-hc harmonic 47.03 110.49   # SOURCE3 159 0.7479
+    angle_coeff @angle:c2-c3-hx harmonic 46.83 111.45   # SOURCE4 20 0.9004
+    angle_coeff @angle:c2-c3-n2 harmonic 67.09 108.99   # SOURCE4 10 1.2025
+    angle_coeff @angle:c2-c3-n3 harmonic 66.47 111.52   # SOURCE4 158 1.4012
+    angle_coeff @angle:c2-c3-n harmonic 66.73 111.38   # SOURCE4 67 1.7559
+    angle_coeff @angle:c2-c3-na harmonic 66.24 113.30   # SOURCE4 27 1.2945
+    angle_coeff @angle:c2-c3-nh harmonic 67.10 110.27   # SOURCE4 56 1.8018
+    angle_coeff @angle:c2-c3-oh harmonic 68.18 110.21   # SOURCE4 220 1.4197
+    angle_coeff @angle:c2-c3-os harmonic 68.45 108.48   # SOURCE4 204 1.6082
+    angle_coeff @angle:c2-c3-s4 harmonic 62.57 109.73   # SOURCE4 6 0.1722
+    angle_coeff @angle:c2-c3-ss harmonic 63.62 104.97   # SOURCE3 2 2.2248
+    angle_coeff @angle:c3-c3-c3 harmonic 63.21 110.63   # SOURCE3 507 2.7845
+    angle_coeff @angle:c3-c3-ca harmonic 63.25 112.09   # SOURCE4 3859 1.5523
+    angle_coeff @angle:c3-c3-cc harmonic 63.58 111.89   # CORR 700
+    angle_coeff @angle:c3-c3-cd harmonic 63.58 111.89   # CORR 700
+    angle_coeff @angle:c3-c3-ce harmonic 63.70 111.06   # CORR 490
+    angle_coeff @angle:c3-c3-cf harmonic 63.70 111.06   # CORR 490
+    angle_coeff @angle:c3-c3-cl harmonic 57.85 110.33   # SOURCE3 20 1.1495
+    angle_coeff @angle:c3-c3-cx harmonic 63.30 111.82   # SOURCE4 179 2.4814
+    angle_coeff @angle:c3-c3-cy harmonic 63.63 109.62   # SOURCE3 5 2.0747
+    angle_coeff @angle:c3-c3-f harmonic 66.22 109.41   # SOURCE3 18 1.1878
+    angle_coeff @angle:c3-c3-h1 harmonic 46.36 110.07   # SOURCE3 457 1.1542
+    angle_coeff @angle:c3-c3-h2 harmonic 46.02 111.59   # SOURCE3 8 1.1217
+    angle_coeff @angle:c3-c3-hc harmonic 46.37 110.05   # SOURCE3 2092 0.6991
+    angle_coeff @angle:c3-c3-hx harmonic 46.02 111.74   # SOURCE3 15 1.2365
+    angle_coeff @angle:c3-c3-i harmonic 58.48 110.96   # SOURCE3 2 0.0000
+    angle_coeff @angle:c3-c3-n1 harmonic 66.64 108.86   # SOURCE4 9 0.8093
+    angle_coeff @angle:c3-c3-n2 harmonic 66.40 109.16   # SOURCE3 8 1.4079
+    angle_coeff @angle:c3-c3-n3 harmonic 66.18 110.38   # SOURCE3 69 2.9054
+    angle_coeff @angle:c3-c3-n4 harmonic 64.45 114.32   # SOURCE4 567 2.4412
+    angle_coeff @angle:c3-c3-n harmonic 65.85 112.13   # SOURCE3 31 2.0700
+    angle_coeff @angle:c3-c3-na harmonic 65.73 112.81   # SOURCE4 595 1.5050
+    angle_coeff @angle:c3-c3-nh harmonic 66.39 110.45   # SOURCE4 1514 1.3881
+    angle_coeff @angle:c3-c3-no harmonic 65.21 109.27   # SOURCE4 25 1.1817
+    angle_coeff @angle:c3-c3-o harmonic 68.59 112.97   # SOURCE4 14 1.0277
+    angle_coeff @angle:c3-c3-oh harmonic 67.72 109.43   # SOURCE3 48 1.5023
+    angle_coeff @angle:c3-c3-os harmonic 67.78 108.42   # SOURCE3 122 1.6759
+    angle_coeff @angle:c3-c3-p3 harmonic 76.46 113.19   # SOURCE4 15 0.2974
+    angle_coeff @angle:c3-c3-p5 harmonic 77.70 112.32   # SOURCE4 106 1.1753
+    angle_coeff @angle:c3-c3-s4 harmonic 62.16 110.07   # SOURCE4 38 0.8510
+    angle_coeff @angle:c3-c3-s6 harmonic 62.98 110.00   # SOURCE4 152 1.4278
+    angle_coeff @angle:c3-c3-sh harmonic 60.98 113.02   # SOURCE4 80 1.3442
+    angle_coeff @angle:c3-c3-ss harmonic 61.10 112.69   # SOURCE3 24 2.1842
+    angle_coeff @angle:c3-c3-sy harmonic 62.81 109.91   # SOURCE4 22 0.9248
+    angle_coeff @angle:ca-c3-ca harmonic 63.66 112.26   # SOURCE4 385 1.7047
+    angle_coeff @angle:ca-c3-cc harmonic 63.92 112.38   # CORR 69
+    angle_coeff @angle:ca-c3-cd harmonic 63.92 112.38   # CORR 69
+    angle_coeff @angle:ca-c3-ce harmonic 63.81 112.33   # SOURCE4 51 1.1929
+    angle_coeff @angle:ca-c3-cl harmonic 57.85 111.31   # SOURCE4 16 0.8077
+    angle_coeff @angle:ca-c3-cx harmonic 63.69 112.10   # SOURCE4 5 2.1117
+    angle_coeff @angle:ca-c3-f harmonic 66.14 111.76   # SOURCE4 449 0.3492
+    angle_coeff @angle:ca-c3-h1 harmonic 46.78 110.95   # SOURCE3 12 1.1170
+    angle_coeff @angle:ca-c3-h2 harmonic 47.03 109.66   # SOURCE4 29 1.2184
+    angle_coeff @angle:ca-c3-hc harmonic 46.96 110.15   # SOURCE3 47 1.2602
+    angle_coeff @angle:ca-c3-hx harmonic 46.69 111.44   # SOURCE4 33 0.4691
+    angle_coeff @angle:ca-c3-n2 harmonic 65.92 112.49   # SOURCE4 22 1.1043
+    angle_coeff @angle:ca-c3-n3 harmonic 66.18 112.13   # SOURCE4 387 1.2309
+    angle_coeff @angle:ca-c3-n4 harmonic 64.87 114.54   # SOURCE4 22 2.3986
+    angle_coeff @angle:ca-c3-n harmonic 66.29 112.43   # SOURCE4 201 1.5133
+    angle_coeff @angle:ca-c3-na harmonic 66.27 112.81   # SOURCE4 104 1.5807
+    angle_coeff @angle:ca-c3-nc harmonic 68.20 106.51   # SOURCE3 1 0.0000
+    angle_coeff @angle:ca-c3-nd harmonic 68.20 106.51   # SOURCE3 1 same_as_ca-c3-nc
+    angle_coeff @angle:ca-c3-nh harmonic 66.64 111.41   # SOURCE4 147 1.0074
+    angle_coeff @angle:ca-c3-oh harmonic 67.94 110.55   # SOURCE4 348 1.2310
+    angle_coeff @angle:ca-c3-os harmonic 68.19 108.89   # SOURCE4 411 1.0102
+    angle_coeff @angle:ca-c3-p5 harmonic 77.64 113.41   # SOURCE4 19 1.4444
+    angle_coeff @angle:ca-c3-s6 harmonic 62.87 111.36   # SOURCE4 15 1.4775
+    angle_coeff @angle:ca-c3-ss harmonic 61.90 110.66   # SOURCE4 78 1.4797
+    angle_coeff @angle:ca-c3-sx harmonic 62.16 110.80   # SOURCE4 16 0.5396
+    angle_coeff @angle:c-c3-c1 harmonic 64.56 112.64   # SOURCE4 11 1.0678
+    angle_coeff @angle:c-c3-c2 harmonic 64.14 111.32   # SOURCE4 92 1.8522
+    angle_coeff @angle:c-c3-c3 harmonic 63.79 110.53   # SOURCE3 62 1.9636
+    angle_coeff @angle:c-c3-c harmonic 64.06 111.61   # SOURCE4 151 2.1872
+    angle_coeff @angle:c-c3-ca harmonic 64.13 110.99   # SOURCE4 481 1.7257
+    angle_coeff @angle:c-c3-cc harmonic 63.89 112.89   # CORR 104
+    angle_coeff @angle:cc-c3-cc harmonic 64.61 111.05   # CORR 19
+    angle_coeff @angle:cc-c3-cd harmonic 67.30 102.35   # SOURCE3 1 0.0000
+    angle_coeff @angle:cc-c3-cx harmonic 63.85 112.55   # SOURCE4 5 1.4317
+    angle_coeff @angle:c-c3-cd harmonic 63.89 112.89   # CORR 104
+    angle_coeff @angle:c-c3-ce harmonic 64.02 111.98   # SOURCE4 16 2.1388
+    angle_coeff @angle:cc-c3-f harmonic 66.70 111.22   # CORR 69
+    angle_coeff @angle:cc-c3-h1 harmonic 47.03 111.62   # SOURCE3 20 1.0215
+    angle_coeff @angle:cc-c3-hc harmonic 47.20 110.86   # SOURCE3 85 1.0276
+    angle_coeff @angle:cc-c3-hx harmonic 47.17 111.02   # SOURCE4 9 0.7503
+    angle_coeff @angle:c-c3-cl harmonic 57.94 111.16   # SOURCE4 41 1.2257
+    angle_coeff @angle:cc-c3-n2 harmonic 66.85 110.47   # SOURCE4 11 0.5153
+    angle_coeff @angle:cc-c3-n3 harmonic 66.79 111.17   # CORR 111
+    angle_coeff @angle:cc-c3-n4 harmonic 64.88 115.58   # SOURCE4 6 1.1723
+    angle_coeff @angle:cc-c3-n harmonic 66.84 111.71   # CORR 32
+    angle_coeff @angle:cc-c3-na harmonic 66.43 113.39   # SOURCE4 8 0.8010
+    angle_coeff @angle:cc-c3-nc harmonic 68.37 107.04   # SOURCE3 2 0.0000
+    angle_coeff @angle:cc-c3-nh harmonic 66.68 112.38   # CORR 21
+    angle_coeff @angle:cc-c3-oh harmonic 68.13 111.10   # CORR 116
+    angle_coeff @angle:cc-c3-os harmonic 68.51 109.01   # CORR 91
+    angle_coeff @angle:cc-c3-p5 harmonic 76.89 116.23   # SOURCE4 6 0.7766
+    angle_coeff @angle:cc-c3-sh harmonic 61.11 114.02   # SOURCE3 1 same_as_cd-c3-sh
+    angle_coeff @angle:cc-c3-ss harmonic 61.95 111.06   # CORR 43
+    angle_coeff @angle:c-c3-cx harmonic 64.08 111.09   # SOURCE4 9 1.2357
+    angle_coeff @angle:cd-c3-cd harmonic 64.61 111.05   # CORR 19
+    angle_coeff @angle:cd-c3-f harmonic 66.70 111.22   # CORR 69
+    angle_coeff @angle:cd-c3-h1 harmonic 47.03 111.62   # SOURCE3 20 1.0215
+    angle_coeff @angle:cd-c3-hc harmonic 47.20 110.86   # SOURCE3 85 1.0276
+    angle_coeff @angle:cd-c3-n3 harmonic 66.79 111.17   # CORR 111
+    angle_coeff @angle:cd-c3-n harmonic 66.84 111.71   # CORR 32
+    angle_coeff @angle:cd-c3-nd harmonic 68.37 107.04   # SOURCE3 2 same_as_cc-c3-nc
+    angle_coeff @angle:cd-c3-nh harmonic 66.68 112.38   # CORR 21
+    angle_coeff @angle:cd-c3-oh harmonic 68.13 111.10   # CORR 116
+    angle_coeff @angle:cd-c3-os harmonic 68.51 109.01   # CORR 91
+    angle_coeff @angle:cd-c3-sh harmonic 61.11 114.02   # SOURCE3 1 0.0000
+    angle_coeff @angle:cd-c3-ss harmonic 61.95 111.06   # CORR 43
+    angle_coeff @angle:ce-c3-ce harmonic 64.24 111.44   # SOURCE4 18 0.3695
+    angle_coeff @angle:ce-c3-cy harmonic 66.33 102.85   # CORR 55
+    angle_coeff @angle:ce-c3-h1 harmonic 47.30 109.59   # CORR 119
+    angle_coeff @angle:ce-c3-hc harmonic 47.00 110.98   # SOURCE3 27 0.1559
+    angle_coeff @angle:ce-c3-n3 harmonic 66.45 111.83   # CORR 28
+    angle_coeff @angle:ce-c3-n harmonic 67.09 110.41   # SOURCE4 6 1.1405
+    angle_coeff @angle:ce-c3-oh harmonic 68.00 111.05   # SOURCE4 17 1.5159
+    angle_coeff @angle:ce-c3-os harmonic 68.64 108.10   # SOURCE4 16 1.9583
+    angle_coeff @angle:ce-c3-ss harmonic 61.87 111.10   # SOURCE4 7 2.0156
+    angle_coeff @angle:c-c3-f harmonic 66.82 109.98   # SOURCE4 38 0.9895
+    angle_coeff @angle:cf-c3-cy harmonic 66.33 102.85   # CORR 55
+    angle_coeff @angle:cf-c3-h1 harmonic 47.30 109.59   # CORR 119
+    angle_coeff @angle:cf-c3-hc harmonic 47.00 110.98   # SOURCE3 27 same_as_ce-c3-hc
+    angle_coeff @angle:cf-c3-n3 harmonic 66.45 111.83   # CORR 28
+    angle_coeff @angle:c-c3-h1 harmonic 47.63 107.66   # SOURCE3 66 1.4015
+    angle_coeff @angle:c-c3-h2 harmonic 47.16 109.69   # SOURCE4 38 1.0614
+    angle_coeff @angle:c-c3-hc harmonic 47.20 109.68   # SOURCE3 614 0.6426
+    angle_coeff @angle:c-c3-hx harmonic 47.23 109.54   # SOURCE4 47 0.6627
+    angle_coeff @angle:cl-c3-cl harmonic 54.23 111.03   # SOURCE2 6 1.1324
+    angle_coeff @angle:cl-c3-f harmonic 59.15 109.02   # SOURCE4 15 0.3609
+    angle_coeff @angle:cl-c3-h1 harmonic 40.66 105.93   # SOURCE3 19 1.1883
+    angle_coeff @angle:cl-c3-h2 harmonic 40.44 107.14   # SOURCE4 50 0.5973
+    angle_coeff @angle:cl-c3-hc harmonic 40.33 107.65   # SOURCE2 2 2.2500
+    angle_coeff @angle:cl-c3-os harmonic 60.38 111.40   # SOURCE4 8 0.8275
+    angle_coeff @angle:cl-c3-ss harmonic 57.60 112.94   # SOURCE4 10 1.4625
+    angle_coeff @angle:c-c3-n2 harmonic 66.92 109.55   # SOURCE4 55 1.4579
+    angle_coeff @angle:c-c3-n3 harmonic 66.59 111.14   # SOURCE4 629 1.6673
+    angle_coeff @angle:c-c3-n4 harmonic 65.07 114.21   # SOURCE4 27 1.5388
+    angle_coeff @angle:c-c3-n harmonic 66.67 111.56   # SOURCE3 28 1.7981
+    angle_coeff @angle:c-c3-na harmonic 66.81 111.37   # SOURCE4 31 1.6229
+    angle_coeff @angle:c-c3-nh harmonic 67.36 109.43   # SOURCE4 42 1.7022
+    angle_coeff @angle:c-c3-oh harmonic 68.65 108.70   # SOURCE4 299 1.3415
+    angle_coeff @angle:c-c3-os harmonic 68.03 109.82   # SOURCE3 10 2.0612
+    angle_coeff @angle:c-c3-p5 harmonic 78.76 110.41   # SOURCE4 15 2.2683
+    angle_coeff @angle:c-c3-s6 harmonic 63.26 110.22   # SOURCE4 5 2.0076
+    angle_coeff @angle:c-c3-sh harmonic 62.46 108.82   # SOURCE4 12 0.8354
+    angle_coeff @angle:c-c3-ss harmonic 61.70 111.58   # SOURCE3 5 1.9506
+    angle_coeff @angle:cx-c3-cx harmonic 63.53 112.58   # SOURCE4 7 1.2211
+    angle_coeff @angle:cx-c3-h1 harmonic 47.04 109.64   # SOURCE4 175 0.8822
+    angle_coeff @angle:cx-c3-hc harmonic 46.92 110.20   # SOURCE4 356 0.8798
+    angle_coeff @angle:cx-c3-hx harmonic 46.38 112.81   # SOURCE4 12 0.0977
+    angle_coeff @angle:cx-c3-n3 harmonic 65.83 113.22   # SOURCE4 33 1.3978
+    angle_coeff @angle:cx-c3-n4 harmonic 68.88 101.51   # SOURCE4 12 0.0760
+    angle_coeff @angle:cx-c3-n harmonic 66.22 112.59   # SOURCE4 22 0.8034
+    angle_coeff @angle:cx-c3-oh harmonic 68.10 109.97   # SOURCE4 25 1.3176
+    angle_coeff @angle:cx-c3-os harmonic 68.40 108.16   # SOURCE4 26 1.0162
+    angle_coeff @angle:cy-c3-h1 harmonic 47.00 107.88   # SOURCE4 162 0.9624
+    angle_coeff @angle:cy-c3-hc harmonic 46.51 110.17   # SOURCE3 16 0.5693
+    angle_coeff @angle:cy-c3-n3 harmonic 65.63 112.72   # SOURCE4 7 1.0639
+    angle_coeff @angle:cy-c3-oh harmonic 67.22 111.56   # SOURCE4 138 0.5051
+    angle_coeff @angle:cy-c3-os harmonic 68.45 106.79   # SOURCE4 5 1.0955
+    angle_coeff @angle:f-c3-f harmonic 71.26 107.16   # SOURCE2 10 1.1324
+    angle_coeff @angle:f-c3-h1 harmonic 51.57 107.85   # SOURCE3 14 0.9537
+    angle_coeff @angle:f-c3-h2 harmonic 51.36 108.41   # SOURCE3 6 0.5081
+    angle_coeff @angle:f-c3-h3 harmonic 51.05 110.01   # SOURCE4 19 0.6811
+    angle_coeff @angle:f-c3-hc harmonic 51.33 108.92   # SOURCE2 5 3.0534
+    angle_coeff @angle:f-c3-n2 harmonic 69.23 110.40   # SOURCE2 3 2.6470
+    angle_coeff @angle:f-c3-os harmonic 70.66 110.61   # SOURCE4 45 1.1755
+    angle_coeff @angle:f-c3-p5 harmonic 80.63 107.25   # SOURCE4 11 1.1735
+    angle_coeff @angle:f-c3-s6 harmonic 64.18 109.67   # SOURCE4 24 0.4116
+    angle_coeff @angle:f-c3-ss harmonic 62.13 111.89   # SOURCE4 11 0.9479
+    angle_coeff @angle:h1-c3-h1 harmonic 39.18 109.55   # SOURCE3 1888 1.1205
+    angle_coeff @angle:h1-c3-n1 harmonic 49.99 107.31   # HF/6-31G* 1
+    angle_coeff @angle:h1-c3-n2 harmonic 49.26 109.61   # SOURCE3 63 1.0452
+    angle_coeff @angle:h1-c3-n3 harmonic 49.39 109.92   # SOURCE3 313 1.1810
+    angle_coeff @angle:h1-c3-n harmonic 49.82 109.32   # SOURCE3 91 1.0325
+    angle_coeff @angle:h1-c3-na harmonic 49.90 109.45   # SOURCE3 53 0.9555
+    angle_coeff @angle:h1-c3-nc harmonic 50.11 108.57   # SOURCE3 6 0.0764
+    angle_coeff @angle:h1-c3-nd harmonic 50.11 108.57   # SOURCE3 6 same_as_h1-c3-nc
+    angle_coeff @angle:h1-c3-nh harmonic 49.73 109.96   # SOURCE3 70 0.7000
+    angle_coeff @angle:h1-c3-no harmonic 48.66 105.15   # SOURCE4 16 0.4950
+    angle_coeff @angle:h1-c3-o harmonic 52.53 117.19   # SOURCE3 6 0.0003
+    angle_coeff @angle:h1-c3-oh harmonic 50.97 109.88   # SOURCE3 63 1.3172
+    angle_coeff @angle:h1-c3-os harmonic 50.84 108.82   # SOURCE3 541 0.8042
+    angle_coeff @angle:h1-c3-p5 harmonic 54.25 107.99   # SOURCE4 72 1.1862
+    angle_coeff @angle:h1-c3-s4 harmonic 42.89 108.66   # SOURCE3 201 0.3834
+    angle_coeff @angle:h1-c3-s harmonic 41.18 112.60   # SOURCE3 6 0.0026
+    angle_coeff @angle:h1-c3-s6 harmonic 43.86 108.11   # SOURCE3 160 0.5518
+    angle_coeff @angle:h1-c3-sh harmonic 42.40 109.21   # SOURCE3 22 1.2028
+    angle_coeff @angle:h1-c3-ss harmonic 42.40 109.34   # SOURCE3 356 0.6573
+    angle_coeff @angle:h1-c3-sx harmonic 42.83 108.69   # SOURCE3 90 0.2749
+    angle_coeff @angle:h1-c3-sy harmonic 43.65 108.09   # SOURCE3 93 0.2556
+    angle_coeff @angle:h2-c3-h2 harmonic 39.00 109.19   # SOURCE3 29 3.1352
+    angle_coeff @angle:h2-c3-i harmonic 38.69 104.99   # SOURCE3 2 0.0000
+    angle_coeff @angle:h2-c3-n2 harmonic 49.08 110.22   # SOURCE3 6 0.2133
+    angle_coeff @angle:h2-c3-n3 harmonic 49.37 109.80   # SOURCE4 189 1.2893
+    angle_coeff @angle:h2-c3-n harmonic 50.22 107.38   # SOURCE4 258 1.3140
+    angle_coeff @angle:h2-c3-na harmonic 50.27 107.66   # SOURCE3 6 1.4096
+    angle_coeff @angle:h2-c3-nc harmonic 49.85 109.47   # SOURCE3 10 0.3133
+    angle_coeff @angle:h2-c3-nd harmonic 49.85 109.47   # SOURCE3 10 same_as_h2-c3-nc
+    angle_coeff @angle:h2-c3-nh harmonic 49.60 110.33   # SOURCE4 102 1.0596
+    angle_coeff @angle:h2-c3-no harmonic 47.83 108.69   # SOURCE3 4 0.0000
+    angle_coeff @angle:h2-c3-o harmonic 54.38 108.97   # SOURCE3 4 0.0000
+    angle_coeff @angle:h2-c3-oh harmonic 51.29 108.30   # SOURCE3 6 0.5715
+    angle_coeff @angle:h2-c3-os harmonic 50.84 108.58   # SOURCE3 44 1.2773
+    angle_coeff @angle:h2-c3-s4 harmonic 42.93 108.58   # SOURCE3 8 0.2408
+    angle_coeff @angle:h2-c3-s harmonic 42.32 106.75   # SOURCE3 4 0.0000
+    angle_coeff @angle:h2-c3-s6 harmonic 44.20 106.54   # SOURCE4 27 0.9934
+    angle_coeff @angle:h2-c3-sh harmonic 42.68 107.87   # SOURCE3 6 0.4376
+    angle_coeff @angle:h2-c3-ss harmonic 42.34 109.75   # SOURCE3 10 0.3442
+    angle_coeff @angle:h3-c3-n3 harmonic 49.73 108.39   # SOURCE4 12 1.7932
+    angle_coeff @angle:h3-c3-nc harmonic 49.91 109.37   # SOURCE3 1 0.0000
+    angle_coeff @angle:h3-c3-nd harmonic 49.91 109.37   # SOURCE3 1 same_as_h3-c3-nc
+    angle_coeff @angle:h3-c3-nh harmonic 49.53 110.78   # SOURCE4 5 1.5993
+    angle_coeff @angle:h3-c3-os harmonic 50.09 112.03   # SOURCE4 17 1.0957
+    angle_coeff @angle:h3-c3-ss harmonic 42.42 109.27   # SOURCE4 8 0.8367
+    angle_coeff @angle:hc-c3-hc harmonic 39.43 108.35   # SOURCE3 2380 0.9006
+    angle_coeff @angle:hc-c3-i harmonic 38.62 104.99   # SOURCE3 1
+    angle_coeff @angle:hc-c3-n2 harmonic 49.29 109.50   # SOURCE3 1
+    angle_coeff @angle:hc-c3-n3 harmonic 49.42 109.80   # SOURCE2 5 2.0070
+    angle_coeff @angle:hc-c3-n4 harmonic 49.01 107.90   # SOURCE3 1
+    angle_coeff @angle:hc-c3-n harmonic 49.78 109.50   # SOURCE3 1
+    angle_coeff @angle:hc-c3-na harmonic 49.90 109.50   # SOURCE3 1
+    angle_coeff @angle:hc-c3-nh harmonic 49.38 111.54   # SOURCE3 1
+    angle_coeff @angle:hc-c3-no harmonic 48.19 107.20   # SOURCE2 1 0.0000
+    angle_coeff @angle:hc-c3-oh harmonic 51.07 109.50   # SOURCE3 1
+    angle_coeff @angle:hc-c3-os harmonic 50.87 108.70   # SOURCE2 13 2.3739
+    angle_coeff @angle:hc-c3-p2 harmonic 52.37 110.18   # SOURCE3 25 0.4057
+    angle_coeff @angle:hc-c3-p3 harmonic 52.73 110.14   # SOURCE3 325 0.5126
+    angle_coeff @angle:hc-c3-p4 harmonic 53.21 109.59   # SOURCE3 87 0.3196
+    angle_coeff @angle:hc-c3-p5 harmonic 53.84 109.64   # SOURCE3 69 0.8112
+    angle_coeff @angle:hc-c3-px harmonic 53.46 109.74   # SOURCE3 84 0.3474
+    angle_coeff @angle:hc-c3-py harmonic 53.86 109.54   # SOURCE3 39 0.1999
+    angle_coeff @angle:hc-c3-s4 harmonic 43.12 107.50   # SOURCE2 1 0.0000
+    angle_coeff @angle:hc-c3-s6 harmonic 43.84 108.20   # SOURCE3 1
+    angle_coeff @angle:hc-c3-sh harmonic 42.66 107.87   # SOURCE2 3 2.0981
+    angle_coeff @angle:hc-c3-ss harmonic 42.51 108.76   # SOURCE2 3 1.6891
+    angle_coeff @angle:hx-c3-hx harmonic 39.04 110.74   # SOURCE3 137 0.5531
+    angle_coeff @angle:hx-c3-n4 harmonic 49.02 107.91   # SOURCE3 148 0.5899
+    angle_coeff @angle:i-c3-i harmonic 61.98 113.12   # SOURCE3 1 0.0000
+    angle_coeff @angle:n1-c3-n1 harmonic 71.09 105.07   # HF/6-31G* 1
+    angle_coeff @angle:n2-c3-n2 harmonic 69.89 107.70   # SOURCE3 1 0.0000
+    angle_coeff @angle:n2-c3-nh harmonic 69.26 111.06   # SOURCE4 5 0.7868
+    angle_coeff @angle:n2-c3-oh harmonic 70.15 111.82   # SOURCE4 10 0.3451
+    angle_coeff @angle:n2-c3-os harmonic 70.04 111.23   # SOURCE4 6 1.0463
+    angle_coeff @angle:n3-c3-n3 harmonic 69.61 109.59   # SOURCE4 27 1.8125
+    angle_coeff @angle:n3-c3-nc harmonic 68.79 113.29   # SOURCE3 1 0.0000
+    angle_coeff @angle:n3-c3-nd harmonic 68.79 113.29   # SOURCE3 1 same_as_n3-c3-nc
+    angle_coeff @angle:n3-c3-nh harmonic 69.74 110.08   # SOURCE4 21 1.0686
+    angle_coeff @angle:n3-c3-oh harmonic 70.71 110.63   # SOURCE4 20 1.0177
+    angle_coeff @angle:n3-c3-os harmonic 71.15 108.33   # SOURCE4 17 1.9545
+    angle_coeff @angle:n3-c3-p5 harmonic 81.55 109.51   # SOURCE4 10 1.5002
+    angle_coeff @angle:n3-c3-ss harmonic 64.75 107.73   # SOURCE4 18 1.7621
+    angle_coeff @angle:n4-c3-n4 harmonic 67.13 113.32   # SOURCE3 1 0.0000
+    angle_coeff @angle:na-c3-na harmonic 69.06 113.49   # SOURCE3 1 0.0000
+    angle_coeff @angle:na-c3-os harmonic 71.27 109.06   # SOURCE4 170 0.5450
+    angle_coeff @angle:nc-c3-nc harmonic 69.96 110.61   # SOURCE3 1 0.0000
+    angle_coeff @angle:nc-c3-nh harmonic 69.34 112.43   # SOURCE3 1 0.0000
+    angle_coeff @angle:nc-c3-os harmonic 69.28 115.41   # SOURCE3 3 1.0288
+    angle_coeff @angle:nd-c3-nd harmonic 69.96 110.61   # SOURCE3 1 same_as_nc-c3-nc
+    angle_coeff @angle:nd-c3-nh harmonic 69.34 112.43   # SOURCE3 1 same_as_nc-c3-nh
+    angle_coeff @angle:nd-c3-os harmonic 69.28 115.41   # SOURCE3 3 same_as_nc-c3-os
+    angle_coeff @angle:nh-c3-nh harmonic 71.41 105.87   # SOURCE3 1 0.0000
+    angle_coeff @angle:nh-c3-oh harmonic 70.47 112.36   # SOURCE4 12 0.7775
+    angle_coeff @angle:nh-c3-os harmonic 71.26 108.93   # SOURCE4 17 1.3775
+    angle_coeff @angle:nh-c3-p5 harmonic 80.62 112.50   # SOURCE4 5 1.7371
+    angle_coeff @angle:nh-c3-ss harmonic 64.53 108.88   # SOURCE4 8 2.1521
+    angle_coeff @angle:n-c3-n2 harmonic 68.82 112.34   # SOURCE4 5 1.1443
+    angle_coeff @angle:n-c3-n3 harmonic 69.39 111.03   # SOURCE4 15 1.8216
+    angle_coeff @angle:n-c3-n harmonic 68.78 113.81   # SOURCE3 1 0.0000
+    angle_coeff @angle:n-c3-nh harmonic 70.54 108.34   # SOURCE4 11 2.1727
+    angle_coeff @angle:n-c3-oh harmonic 70.36 112.54   # SOURCE4 31 1.1295
+    angle_coeff @angle:no-c3-no harmonic 68.37 104.47   # SOURCE4 5 0.9726
+    angle_coeff @angle:n-c3-os harmonic 71.14 109.16   # SOURCE4 153 0.8778
+    angle_coeff @angle:n-c3-p5 harmonic 81.48 110.05   # SOURCE4 5 1.2965
+    angle_coeff @angle:oh-c3-oh harmonic 72.71 109.23   # SOURCE4 8 1.4978
+    angle_coeff @angle:oh-c3-os harmonic 72.38 109.21   # SOURCE4 85 1.1964
+    angle_coeff @angle:oh-c3-p5 harmonic 82.83 108.86   # SOURCE4 33 1.2025
+    angle_coeff @angle:oh-c3-sh harmonic 63.30 115.46   # SOURCE3 1 0.0000
+    angle_coeff @angle:o-c3-o harmonic 74.43 122.30   # SOURCE3 1 0.0000
+    angle_coeff @angle:os-c3-os harmonic 71.72 110.24   # SOURCE3 17 2.1340
+    angle_coeff @angle:os-c3-p5 harmonic 82.86 108.36   # SOURCE4 22 2.1937
+    angle_coeff @angle:os-c3-ss harmonic 65.36 107.98   # SOURCE4 20 1.7464
+    angle_coeff @angle:p2-c3-p2 harmonic 98.16 110.48   # SOURCE3 1 0.0000
+    angle_coeff @angle:p3-c3-p3 harmonic 98.88 110.16   # SOURCE3 1 0.0000
+    angle_coeff @angle:p5-c3-p5 harmonic 100.59 110.13   # SOURCE4 33 2.4116
+    angle_coeff @angle:p5-c3-ss harmonic 78.88 111.30   # SOURCE4 5 2.0560
+    angle_coeff @angle:s4-c3-s4 harmonic 62.40 112.29   # SOURCE3 2 1.2724
+    angle_coeff @angle:s4-c3-s6 harmonic 62.62 113.52   # SOURCE3 1
+    angle_coeff @angle:s6-c3-s6 harmonic 63.71 111.75   # SOURCE3 1 0.0000
+    angle_coeff @angle:sh-c3-sh harmonic 60.82 116.26   # SOURCE3 1 0.0000
+    angle_coeff @angle:sh-c3-ss harmonic 62.33 110.73   # SOURCE3 1
+    angle_coeff @angle:s-c3-s harmonic 58.31 123.35   # SOURCE3 1 0.0000
+    angle_coeff @angle:ss-c3-ss harmonic 62.40 110.57   # SOURCE4 15 1.4311
+    angle_coeff @angle:br-ca-br harmonic 67.31 117.60   # SOURCE3 1
+    angle_coeff @angle:br-ca-ca harmonic 63.48 118.13   # SOURCE3 8 0.6041
+    angle_coeff @angle:c1-ca-c1 harmonic 64.70 120.00   # SOURCE3 1
+    angle_coeff @angle:c1-ca-ca harmonic 65.86 120.00   # SOURCE3 1
+    angle_coeff @angle:c2-ca-c2 harmonic 62.95 120.00   # SOURCE3 1
+    angle_coeff @angle:c2-ca-ca harmonic 64.69 120.60   # SOURCE3 1
+    angle_coeff @angle:c3-ca-c2 harmonic 62.24 120.00   # SOURCE3 1
+    angle_coeff @angle:c3-ca-c3 harmonic 62.41 116.80   # SOURCE3 1
+    angle_coeff @angle:c3-ca-ca harmonic 63.84 120.63   # SOURCE3 60 0.7175
+    angle_coeff @angle:c3-ca-cp harmonic 63.64 120.63   # CORR 120
+    angle_coeff @angle:c3-ca-cq harmonic 63.64 120.63   # CORR 120
+    angle_coeff @angle:c3-ca-na harmonic 66.59 118.78   # SOURCE4 59 1.1184
+    angle_coeff @angle:c3-ca-nb harmonic 67.33 116.66   # SOURCE4 408 0.9380
+    angle_coeff @angle:ca-ca-ca harmonic 67.18 119.97   # SOURCE3 1969 0.3480
+    angle_coeff @angle:ca-ca-cc harmonic 65.99 120.10   # SOURCE3 103 0.3451
+    angle_coeff @angle:ca-ca-cd harmonic 65.99 120.10   # SOURCE3 103 0.3451
+    angle_coeff @angle:ca-ca-ce harmonic 64.88 120.66   # SOURCE3 14 0.1564
+    angle_coeff @angle:ca-ca-cf harmonic 64.88 120.66   # SOURCE3 14 same_as_ca-ca-ce
+    angle_coeff @angle:ca-ca-cg harmonic 65.90 120.05   # SOURCE3 6 0.2397
+    angle_coeff @angle:ca-ca-ch harmonic 65.90 120.05   # SOURCE3 6 same_as_ca-ca-cg
+    angle_coeff @angle:ca-ca-cl harmonic 58.52 119.40   # SOURCE4 2459 0.5283
+    angle_coeff @angle:ca-ca-cp harmonic 67.16 119.07   # CORR 28
+    angle_coeff @angle:ca-ca-cq harmonic 67.16 119.07   # CORR 28
+    angle_coeff @angle:ca-ca-cx harmonic 64.48 120.83   # SOURCE4 71 1.3062
+    angle_coeff @angle:ca-ca-cy harmonic 63.77 120.86   # SOURCE4 17 2.0287
+    angle_coeff @angle:ca-ca-f harmonic 67.51 118.95   # SOURCE4 967 0.3369
+    angle_coeff @angle:ca-ca-h4 harmonic 48.24 121.09   # SOURCE3 57 1.4696
+    angle_coeff @angle:ca-ca-ha harmonic 48.46 120.01   # SOURCE3 2980 0.2511
+    angle_coeff @angle:ca-ca-i harmonic 58.59 118.47   # SOURCE3 10 0.6181
+    angle_coeff @angle:ca-ca-n1 harmonic 68.92 118.50   # HF/6-31G* 1
+    angle_coeff @angle:ca-ca-n2 harmonic 70.95 119.57   # SOURCE3 1
+    angle_coeff @angle:ca-ca-n4 harmonic 67.28 118.41   # SOURCE3 6 0.1691
+    angle_coeff @angle:ca-ca-n harmonic 67.97 119.89   # SOURCE3 18 0.2095
+    angle_coeff @angle:ca-ca-na harmonic 70.21 118.34   # SOURCE3 54 3.6168
+    angle_coeff @angle:ca-ca-nb harmonic 69.16 122.63   # SOURCE3 83 1.1249
+    angle_coeff @angle:ca-ca-nc harmonic 70.14 119.72   # SOURCE3 22 3.3994
+    angle_coeff @angle:ca-ca-nd harmonic 70.14 119.72   # SOURCE3 22 3.3994
+    angle_coeff @angle:ca-ca-ne harmonic 67.74 119.88   # SOURCE3 24 0.3637
+    angle_coeff @angle:ca-ca-nf harmonic 67.74 119.88   # SOURCE3 24 0.3637
+    angle_coeff @angle:ca-ca-nh harmonic 69.34 120.13   # SOURCE3 193 0.6341
+    angle_coeff @angle:ca-ca-no harmonic 66.88 119.54   # SOURCE3 10 1.3187
+    angle_coeff @angle:ca-ca-o harmonic 71.85 123.29   # SOURCE4 11 1.2526
+    angle_coeff @angle:ca-ca-oh harmonic 69.85 119.94   # SOURCE3 14 0.1627
+    angle_coeff @angle:ca-ca-os harmonic 69.79 119.20   # SOURCE3 52 0.5240
+    angle_coeff @angle:ca-ca-p2 harmonic 77.87 114.36   # SOURCE3 1
+    angle_coeff @angle:ca-ca-p3 harmonic 76.34 120.73   # SOURCE3 6 0.1273
+    angle_coeff @angle:ca-ca-p4 harmonic 77.11 120.30   # SOURCE3 1
+    angle_coeff @angle:ca-ca-p5 harmonic 77.50 120.28   # SOURCE4 5 0.0177
+    angle_coeff @angle:ca-ca-pe harmonic 76.26 120.45   # SOURCE3 20 0.2719
+    angle_coeff @angle:ca-ca-pf harmonic 76.26 120.45   # SOURCE3 20 0.2719
+    angle_coeff @angle:ca-ca-px harmonic 76.37 120.53   # SOURCE3 10 0.4509
+    angle_coeff @angle:ca-ca-py harmonic 77.43 119.98   # SOURCE3 6 0.0670
+    angle_coeff @angle:ca-ca-s4 harmonic 61.72 119.15   # SOURCE3 1
+    angle_coeff @angle:ca-ca-s6 harmonic 62.18 120.54   # SOURCE4 36 1.2154
+    angle_coeff @angle:ca-ca-s harmonic 62.22 122.55   # SOURCE3 4 0.0000
+    angle_coeff @angle:ca-ca-sh harmonic 61.32 121.78   # SOURCE4 17 1.2849
+    angle_coeff @angle:ca-ca-ss harmonic 62.03 119.93   # SOURCE3 16 0.3901
+    angle_coeff @angle:ca-ca-sx harmonic 60.68 119.18   # SOURCE3 6 0.0434
+    angle_coeff @angle:ca-ca-sy harmonic 61.64 119.89   # SOURCE3 24 1.8813
+    angle_coeff @angle:c-ca-c3 harmonic 62.61 118.06   # SOURCE3 1
+    angle_coeff @angle:c-ca-c harmonic 62.65 120.00   # SOURCE3 1
+    angle_coeff @angle:c-ca-ca harmonic 64.64 120.14   # SOURCE3 40 0.4788
+    angle_coeff @angle:cc-ca-cp harmonic 64.63 124.30   # SOURCE4 10 0.6423
+    angle_coeff @angle:cc-ca-nb harmonic 69.19 118.02   # CORR 64
+    angle_coeff @angle:cd-ca-nb harmonic 69.19 118.02   # CORR 64
+    angle_coeff @angle:ce-ca-na harmonic 67.44 119.85   # SOURCE4 9 0.7001
+    angle_coeff @angle:ce-ca-nb harmonic 68.24 117.59   # CORR 44
+    angle_coeff @angle:cf-ca-nb harmonic 68.24 117.59   # CORR 44
+    angle_coeff @angle:cg-ca-cp harmonic 65.26 121.53   # SOURCE4 12 0.1831
+    angle_coeff @angle:c-ca-ha harmonic 46.51 115.90   # SOURCE3 1
+    angle_coeff @angle:cl-ca-cl harmonic 54.17 118.72   # SOURCE3 1
+    angle_coeff @angle:cl-ca-cp harmonic 58.19 120.31   # SOURCE4 18 0.5607
+    angle_coeff @angle:cl-ca-nb harmonic 61.21 116.15   # SOURCE4 50 0.6047
+    angle_coeff @angle:c-ca-nb harmonic 67.71 117.94   # SOURCE4 91 1.0536
+    angle_coeff @angle:c-ca-nc harmonic 64.40 130.80   # SOURCE3 1
+    angle_coeff @angle:c-ca-nd harmonic 64.40 130.80   # SOURCE3 1 same_as_c-ca-nc
+    angle_coeff @angle:cp-ca-f harmonic 67.10 119.39   # SOURCE4 16 0.1724
+    angle_coeff @angle:cp-ca-h4 harmonic 48.15 120.03   # SOURCE4 27 0.4431
+    angle_coeff @angle:cp-ca-ha harmonic 47.94 121.08   # CORR 24
+    angle_coeff @angle:cp-ca-na harmonic 72.91 108.79   # SOURCE4 165 0.5166
+    angle_coeff @angle:cp-ca-nb harmonic 68.56 123.72   # SOURCE4 50 0.8176
+    angle_coeff @angle:cp-ca-nh harmonic 68.66 121.52   # SOURCE4 11 0.5438
+    angle_coeff @angle:cp-ca-oh harmonic 69.26 120.96   # SOURCE4 12 1.1400
+    angle_coeff @angle:cp-ca-ss harmonic 63.87 112.75   # SOURCE4 8 0.6216
+    angle_coeff @angle:cp-ca-sy harmonic 63.91 111.18   # CORR 4
+    angle_coeff @angle:cq-ca-ha harmonic 47.94 121.08   # CORR 24
+    angle_coeff @angle:cq-ca-sy harmonic 63.91 111.18   # CORR 4
+    angle_coeff @angle:f-ca-f harmonic 68.05 117.50   # SOURCE3 1
+    angle_coeff @angle:f-ca-nb harmonic 71.69 114.58   # SOURCE4 19 0.2987
+    angle_coeff @angle:h4-ca-n harmonic 49.48 116.02   # SOURCE3 1
+    angle_coeff @angle:h4-ca-na harmonic 51.88 114.65   # SOURCE3 5 1.5484
+    angle_coeff @angle:h4-ca-nb harmonic 51.82 115.94   # SOURCE3 52 0.7370
+    angle_coeff @angle:h4-ca-nc harmonic 51.46 118.36   # SOURCE3 1
+    angle_coeff @angle:h4-ca-nd harmonic 51.46 118.36   # SOURCE3 1 same_as_h4-ca-nc
+    angle_coeff @angle:h4-ca-os harmonic 52.30 111.15   # SOURCE3 1
+    angle_coeff @angle:h4-ca-ss harmonic 42.40 116.19   # SOURCE3 1
+    angle_coeff @angle:h5-ca-nb harmonic 51.76 116.35   # SOURCE3 30 0.5545
+    angle_coeff @angle:h5-ca-nc harmonic 50.70 122.11   # SOURCE3 1
+    angle_coeff @angle:h5-ca-nd harmonic 50.70 122.11   # SOURCE3 1 same_as_h5-ca-nc
+    angle_coeff @angle:ha-ca-n2 harmonic 52.97 116.00   # SOURCE2 1 0.0000
+    angle_coeff @angle:ha-ca-p2 harmonic 50.08 122.56   # SOURCE3 1
+    angle_coeff @angle:i-ca-i harmonic 62.29 119.28   # SOURCE3 1
+    angle_coeff @angle:n1-ca-n1 harmonic 70.73 117.03   # HF/6-31G* 1
+    angle_coeff @angle:n2-ca-n2 harmonic 75.05 120.00   # SOURCE3 1
+    angle_coeff @angle:n2-ca-na harmonic 73.80 119.60   # SOURCE3 1
+    angle_coeff @angle:n4-ca-n4 harmonic 67.65 116.82   # SOURCE3 1
+    angle_coeff @angle:na-ca-na harmonic 76.48 107.65   # SOURCE4 5 0.8751
+    angle_coeff @angle:na-ca-nb harmonic 70.60 127.07   # SOURCE4 237 1.9392
+    angle_coeff @angle:na-ca-nh harmonic 72.48 118.62   # SOURCE4 29 0.9759
+    angle_coeff @angle:nb-ca-nb harmonic 70.78 127.19   # SOURCE4 585 1.1793
+    angle_coeff @angle:nb-ca-nc harmonic 71.12 126.53   # CORR 22
+    angle_coeff @angle:nb-ca-nd harmonic 71.12 126.53   # CORR 22
+    angle_coeff @angle:nb-ca-nh harmonic 73.20 116.95   # SOURCE4 765 0.8040
+    angle_coeff @angle:nb-ca-oh harmonic 73.57 117.30   # SOURCE4 64 0.9290
+    angle_coeff @angle:nb-ca-os harmonic 72.54 119.66   # SOURCE4 76 0.6493
+    angle_coeff @angle:nb-ca-sh harmonic 64.31 117.59   # SOURCE4 15 1.4616
+    angle_coeff @angle:nb-ca-ss harmonic 64.10 119.30   # SOURCE4 41 1.3420
+    angle_coeff @angle:nc-ca-nc harmonic 70.67 128.74   # SOURCE3 1
+    angle_coeff @angle:nc-ca-nh harmonic 72.77 118.86   # SOURCE3 1
+    angle_coeff @angle:nd-ca-nd harmonic 70.67 128.74   # SOURCE3 1 same_as_nc-ca-nc
+    angle_coeff @angle:nd-ca-nh harmonic 72.77 118.86   # SOURCE3 1 same_as_nc-ca-nh
+    angle_coeff @angle:nh-ca-nh harmonic 71.40 120.98   # SOURCE3 1
+    angle_coeff @angle:n-ca-nc harmonic 69.66 123.86   # SOURCE3 1
+    angle_coeff @angle:n-ca-nd harmonic 69.66 123.86   # SOURCE3 1 same_as_n-ca-nc
+    angle_coeff @angle:n-ca-nh harmonic 71.29 116.16   # SOURCE3 1
+    angle_coeff @angle:no-ca-no harmonic 67.42 117.14   # SOURCE3 1
+    angle_coeff @angle:oh-ca-oh harmonic 72.63 120.00   # SOURCE3 1
+    angle_coeff @angle:o-ca-o harmonic 78.21 126.82   # SOURCE3 1
+    angle_coeff @angle:os-ca-os harmonic 74.01 113.73   # SOURCE3 1
+    angle_coeff @angle:p2-ca-p2 harmonic 94.48 121.20   # SOURCE3 1
+    angle_coeff @angle:p3-ca-p3 harmonic 95.21 121.46   # SOURCE3 1
+    angle_coeff @angle:p5-ca-p5 harmonic 97.33 120.00   # SOURCE3 1
+    angle_coeff @angle:s4-ca-s4 harmonic 64.96 105.81   # SOURCE3 1
+    angle_coeff @angle:s6-ca-s6 harmonic 66.03 105.81   # SOURCE3 1
+    angle_coeff @angle:sh-ca-sh harmonic 61.27 120.24   # SOURCE3 1
+    angle_coeff @angle:s-ca-s harmonic 61.42 125.14   # SOURCE3 1
+    angle_coeff @angle:ss-ca-ss harmonic 62.91 115.15   # SOURCE3 1
+    angle_coeff @angle:br-c-br harmonic 66.91 113.10   # SOURCE3 1
+    angle_coeff @angle:br-c-c3 harmonic 63.34 110.74   # SOURCE3 1 0.0000
+    angle_coeff @angle:br-c-o harmonic 63.19 121.46   # SOURCE3 5 1.6264
+    angle_coeff @angle:c1-c-c1 harmonic 65.09 115.32   # SOURCE3 1
+    angle_coeff @angle:c1-c-o harmonic 69.92 122.34   # SOURCE3 1
+    angle_coeff @angle:c2-c-c2 harmonic 67.17 116.78   # SOURCE3 1
+    angle_coeff @angle:c2-c-ha harmonic 48.65 115.95   # SOURCE3 1
+    angle_coeff @angle:c2-c-o harmonic 72.77 119.12   # SOURCE3 2 0.0000
+    angle_coeff @angle:c2-c-s harmonic 64.67 119.16   # SOURCE3 2 0.0000
+    angle_coeff @angle:c3-c-c3 harmonic 62.82 116.05   # SOURCE3 11 1.0986
+    angle_coeff @angle:c3-c-ca harmonic 62.59 118.54   # SOURCE4 240 1.3614
+    angle_coeff @angle:c3-c-cc harmonic 63.38 117.47   # CORR 46
+    angle_coeff @angle:c3-c-cd harmonic 63.38 117.47   # CORR 46
+    angle_coeff @angle:c3-c-ce harmonic 63.44 116.37   # CORR 233
+    angle_coeff @angle:c3-c-cf harmonic 63.44 116.37   # CORR 233
+    angle_coeff @angle:c3-c-cg harmonic 64.26 115.00   # SOURCE2 1 0.0000
+    angle_coeff @angle:c3-c-ch harmonic 64.26 115.00   # SOURCE2 1 same_as_c3-c-cg
+    angle_coeff @angle:c3-c-cl harmonic 58.18 111.99   # SOURCE3 2 0.0125
+    angle_coeff @angle:c3-c-f harmonic 66.93 110.70   # SOURCE2 1 0.0000
+    angle_coeff @angle:c3-c-h4 harmonic 46.11 114.40   # SOURCE4 57 0.4032
+    angle_coeff @angle:c3-c-ha harmonic 46.01 115.22   # SOURCE3 15 0.3181
+    angle_coeff @angle:c3-c-i harmonic 56.87 112.94   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-c-n2 harmonic 66.62 114.53   # SOURCE3 1
+    angle_coeff @angle:c3-c-n4 harmonic 64.61 112.26   # SOURCE3 2 0.0000
+    angle_coeff @angle:c3-c-n harmonic 67.86 115.15   # SOURCE3 153 2.7443
+    angle_coeff @angle:c3-c-ne harmonic 68.03 111.56   # CORR 12
+    angle_coeff @angle:c3-c-nf harmonic 68.03 111.56   # CORR 12
+    angle_coeff @angle:c3-c-o harmonic 68.03 123.11   # SOURCE3 267 3.0977
+    angle_coeff @angle:c3-c-oh harmonic 69.84 112.20   # SOURCE3 14 1.8324
+    angle_coeff @angle:c3-c-os harmonic 69.26 111.96   # SOURCE3 15 2.3072
+    angle_coeff @angle:c3-c-p3 harmonic 74.55 116.42   # SOURCE3 3 0.1291
+    angle_coeff @angle:c3-c-p5 harmonic 73.81 118.90   # SOURCE3 1
+    angle_coeff @angle:c3-c-pe harmonic 74.19 114.85   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-c-pf harmonic 74.19 114.85   # SOURCE3 1 same_as_c3-c-pe
+    angle_coeff @angle:c3-c-px harmonic 74.17 115.60   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-c-py harmonic 74.48 118.16   # SOURCE3 3 1.0735
+    angle_coeff @angle:c3-c-s4 harmonic 59.64 114.79   # SOURCE3 1
+    angle_coeff @angle:c3-c-s6 harmonic 59.65 114.72   # SOURCE3 1
+    angle_coeff @angle:c3-c-s harmonic 62.03 123.73   # SOURCE3 9 1.4528
+    angle_coeff @angle:c3-c-sh harmonic 61.97 114.21   # SOURCE3 3 2.3916
+    angle_coeff @angle:c3-c-ss harmonic 62.41 114.32   # SOURCE3 5 2.7478
+    angle_coeff @angle:c3-c-sx harmonic 59.48 113.97   # SOURCE3 3 0.0610
+    angle_coeff @angle:c3-c-sy harmonic 59.89 114.28   # SOURCE3 3 0.7341
+    angle_coeff @angle:ca-c-ca harmonic 63.03 118.58   # SOURCE4 144 2.1146
+    angle_coeff @angle:ca-c-cc harmonic 64.24 116.07   # CORR 257
+    angle_coeff @angle:ca-c-cd harmonic 64.24 116.07   # CORR 257
+    angle_coeff @angle:ca-c-ce harmonic 63.21 118.92   # CORR 36
+    angle_coeff @angle:ca-c-cf harmonic 63.21 118.92   # CORR 36
+    angle_coeff @angle:ca-c-h4 harmonic 46.52 115.14   # SOURCE4 30 0.7320
+    angle_coeff @angle:ca-c-ha harmonic 46.80 114.12   # SOURCE3 1 0.0000
+    angle_coeff @angle:ca-c-n harmonic 68.47 115.14   # SOURCE4 571 1.4648
+    angle_coeff @angle:ca-c-ne harmonic 67.74 114.39   # SOURCE4 5 0.2958
+    angle_coeff @angle:ca-c-o harmonic 68.67 123.44   # SOURCE3 18 2.5574
+    angle_coeff @angle:ca-c-oh harmonic 70.11 113.44   # SOURCE4 222 0.8421
+    angle_coeff @angle:ca-c-os harmonic 68.78 115.54   # SOURCE3 5 2.6708
+    angle_coeff @angle:ca-c-s harmonic 62.52 123.04   # SOURCE4 12 0.7935
+    angle_coeff @angle:ca-c-sh harmonic 61.05 118.63   # SOURCE3 1 0.0000
+    angle_coeff @angle:ca-c-ss harmonic 62.45 115.13   # SOURCE4 12 1.0069
+    angle_coeff @angle:br-cc-c harmonic 63.98 115.68   # SOURCE4 8 0.4970
+    angle_coeff @angle:br-cc-cc harmonic 61.82 124.89   # SOURCE4 8 1.9479
+    angle_coeff @angle:br-cc-cd harmonic 62.26 124.56   # SOURCE4 32 2.4696
+    angle_coeff @angle:br-cc-na harmonic 64.60 121.42   # SOURCE4 6 0.5507
+    angle_coeff @angle:c2-cc-c3 harmonic 63.27 126.11   # SOURCE3 2 0.0000
+    angle_coeff @angle:c2-cc-ca harmonic 65.34 124.66   # CORR 16
+    angle_coeff @angle:c2-cc-cc harmonic 66.24 121.77   # CORR 32
+    angle_coeff @angle:c2-cc-cd harmonic 69.09 117.02   # SOURCE3 2 0.0703
+    angle_coeff @angle:c2-cc-ha harmonic 48.69 122.72   # SOURCE3 2 0.0092
+    angle_coeff @angle:c2-cc-n harmonic 67.74 126.90   # SOURCE3 1 0.0000
+    angle_coeff @angle:c2-cc-os harmonic 70.10 120.79   # CORR 13
+    angle_coeff @angle:c-c-c3 harmonic 61.72 116.86   # SOURCE3 5 0.1653
+    angle_coeff @angle:c3-cc-ca harmonic 61.96 125.89   # CORR 127
+    angle_coeff @angle:c3-cc-cc harmonic 64.66 115.97   # SOURCE3 4 3.0507
+    angle_coeff @angle:c3-cc-cd harmonic 64.81 119.45   # SOURCE3 35 8.2040
+    angle_coeff @angle:c3-cc-cf harmonic 65.34 117.84   # CORR 2
+    angle_coeff @angle:c3-cc-ha harmonic 45.11 121.52   # SOURCE3 32 3.2091
+    angle_coeff @angle:c3-cc-n2 harmonic 65.80 126.87   # CORR 9
+    angle_coeff @angle:c3-cc-n harmonic 66.33 119.11   # CORR 68
+    angle_coeff @angle:c3-cc-na harmonic 65.50 122.78   # CORR 632
+    angle_coeff @angle:c3-cc-nc harmonic 65.90 120.94   # CORR 309
+    angle_coeff @angle:c3-cc-nd harmonic 66.32 122.13   # CORR 475
+    angle_coeff @angle:c3-cc-os harmonic 67.54 116.88   # CORR 203
+    angle_coeff @angle:c3-cc-ss harmonic 61.21 121.66   # CORR 171
+    angle_coeff @angle:c-c-c harmonic 62.30 111.68   # SOURCE3 2 6.1226
+    angle_coeff @angle:c-c-ca harmonic 61.73 118.34   # SOURCE4 26 1.0692
+    angle_coeff @angle:ca-cc-cc harmonic 67.66 111.04   # SOURCE3 9 7.9455
+    angle_coeff @angle:ca-cc-cd harmonic 68.23 113.51   # SOURCE3 26 7.4229
+    angle_coeff @angle:ca-cc-ce harmonic 62.51 127.87   # SOURCE4 11 1.7579
+    angle_coeff @angle:ca-cc-h4 harmonic 45.57 128.66   # SOURCE3 10 3.1167
+    angle_coeff @angle:ca-cc-ha harmonic 46.40 124.04   # SOURCE3 34 3.6691
+    angle_coeff @angle:ca-cc-n harmonic 68.46 117.67   # CORR 18
+    angle_coeff @angle:ca-cc-nc harmonic 67.69 120.67   # CORR 162
+    angle_coeff @angle:ca-cc-nd harmonic 67.92 123.02   # CORR 188
+    angle_coeff @angle:ca-cc-nh harmonic 67.46 122.45   # SOURCE4 9 1.4092
+    angle_coeff @angle:ca-cc-oh harmonic 69.61 117.71   # CORR 21
+    angle_coeff @angle:ca-cc-os harmonic 69.82 115.16   # CORR 134
+    angle_coeff @angle:ca-cc-ss harmonic 62.30 120.51   # CORR 43
+    angle_coeff @angle:c-cc-c2 harmonic 65.60 120.92   # CORR 22
+    angle_coeff @angle:c-cc-c3 harmonic 63.60 117.42   # CORR 126
+    angle_coeff @angle:c-cc-c harmonic 63.42 121.17   # CORR 64
+    angle_coeff @angle:c-c-cc harmonic 64.02 111.67   # SOURCE3 4 5.5146
+    angle_coeff @angle:c-cc-ca harmonic 63.55 122.95   # SOURCE3 1 0.0000
+    angle_coeff @angle:c-cc-cc harmonic 63.72 122.69   # SOURCE3 2 0.0000
+    angle_coeff @angle:cc-c-cc harmonic 64.80 116.04   # CORR 56
+    angle_coeff @angle:cc-cc-cc harmonic 67.88 110.70   # SOURCE3 54 3.4091
+    angle_coeff @angle:cc-cc-cd harmonic 68.16 114.19   # SOURCE3 517 6.5960
+    angle_coeff @angle:cc-cc-ce harmonic 62.78 127.20   # CORR 42
+    angle_coeff @angle:cc-cc-cf harmonic 65.88 122.59   # CORR 39
+    angle_coeff @angle:cc-cc-cg harmonic 63.63 126.15   # CORR 27
+    angle_coeff @angle:c-cc-cd harmonic 65.25 121.42   # CORR 1708
+    angle_coeff @angle:cc-c-cd harmonic 65.73 112.79   # SOURCE3 1 0.0000
+    angle_coeff @angle:c-cc-ce harmonic 63.20 122.73   # CORR 10
+    angle_coeff @angle:cc-c-ce harmonic 64.64 115.68   # SOURCE4 6 1.2033
+    angle_coeff @angle:cc-cc-f harmonic 66.35 119.41   # SOURCE4 7 0.4917
+    angle_coeff @angle:c-cc-cg harmonic 64.98 118.14   # SOURCE4 7 0.7745
+    angle_coeff @angle:cc-cc-h4 harmonic 45.56 129.47   # SOURCE3 171 2.2734
+    angle_coeff @angle:cc-cc-ha harmonic 47.14 120.86   # CORR 1751
+    angle_coeff @angle:c-cc-cl harmonic 58.39 116.05   # CORR 24
+    angle_coeff @angle:cc-cc-n2 harmonic 69.48 121.15   # CORR 12
+    angle_coeff @angle:cc-cc-n harmonic 67.95 119.89   # SOURCE3 36 0.2095
+    angle_coeff @angle:cc-cc-na harmonic 72.21 106.80   # SOURCE3 33 0.6297
+    angle_coeff @angle:cc-cc-nc harmonic 67.53 121.69   # CORR 105
+    angle_coeff @angle:cc-cc-nd harmonic 71.15 112.56   # SOURCE3 141 4.2871
+    angle_coeff @angle:cc-cc-nh harmonic 68.41 119.51   # CORR 228
+    angle_coeff @angle:cc-cc-oh harmonic 68.53 121.96   # CORR 27
+    angle_coeff @angle:cc-cc-os harmonic 69.34 117.23   # CORR 211
+    angle_coeff @angle:cc-cc-pd harmonic 80.79 115.36   # SOURCE3 84 same_as_cd-cd-pc
+    angle_coeff @angle:cc-cc-ss harmonic 62.45 120.12   # CORR 31
+    angle_coeff @angle:cc-cc-sy harmonic 59.22 128.36   # SOURCE4 8 0.9813
+    angle_coeff @angle:c-c-cd harmonic 64.02 111.67   # SOURCE3 4 5.5146
+    angle_coeff @angle:cd-cc-cd harmonic 67.89 120.23   # CORR 133
+    angle_coeff @angle:cd-cc-ce harmonic 63.67 128.41   # CORR 210
+    angle_coeff @angle:cd-cc-cl harmonic 57.46 123.70   # CORR 62
+    angle_coeff @angle:cd-cc-f harmonic 67.42 121.08   # SOURCE4 28 0.8788
+    angle_coeff @angle:cd-cc-h4 harmonic 47.19 129.11   # SOURCE3 418 3.1355
+    angle_coeff @angle:cd-cc-ha harmonic 48.35 122.89   # SOURCE3 584 2.9334
+    angle_coeff @angle:cd-cc-n harmonic 70.72 115.52   # SOURCE3 52 1.3322
+    angle_coeff @angle:cd-cc-na harmonic 72.91 109.42   # SOURCE3 265 2.6051
+    angle_coeff @angle:cd-cc-nc harmonic 72.01 111.75   # CORR 1101
+    angle_coeff @angle:cd-cc-nh harmonic 68.69 123.89   # CORR 106
+    angle_coeff @angle:cd-cc-no harmonic 65.78 128.95   # SOURCE4 117 1.4740
+    angle_coeff @angle:cd-cc-oh harmonic 69.56 123.89   # CORR 106
+    angle_coeff @angle:cd-cc-os harmonic 69.96 120.30   # SOURCE3 64 5.4354
+    angle_coeff @angle:cd-cc-ss harmonic 65.44 111.55   # CORR 884
+    angle_coeff @angle:cd-cc-sy harmonic 60.54 124.91   # CORR 41
+    angle_coeff @angle:ce-cc-na harmonic 66.32 124.22   # CORR 48
+    angle_coeff @angle:ce-cc-nc harmonic 67.01 121.29   # CORR 37
+    angle_coeff @angle:ce-cc-nd harmonic 67.80 121.51   # CORR 37
+    angle_coeff @angle:ce-cc-os harmonic 68.17 119.03   # CORR 66
+    angle_coeff @angle:ce-cc-ss harmonic 61.83 121.44   # CORR 38
+    angle_coeff @angle:c-cc-f harmonic 66.16 116.87   # SOURCE4 16 0.5322
+    angle_coeff @angle:cg-cc-na harmonic 67.51 122.35   # SOURCE4 5 0.8112
+    angle_coeff @angle:cg-cc-ss harmonic 62.33 120.70   # SOURCE4 12 0.9090
+    angle_coeff @angle:cc-c-h4 harmonic 47.13 115.45   # SOURCE4 5 0.8021
+    angle_coeff @angle:c-cc-ha harmonic 46.99 117.02   # SOURCE3 56 1.9713
+    angle_coeff @angle:cl-cc-na harmonic 59.37 121.61   # SOURCE4 12 0.3436
+    angle_coeff @angle:cl-cc-nd harmonic 59.35 122.97   # CORR 6
+    angle_coeff @angle:cl-cc-ss harmonic 58.09 119.85   # SOURCE4 11 1.0626
+    angle_coeff @angle:c-cc-n2 harmonic 68.54 120.89   # CORR 2
+    angle_coeff @angle:c-cc-n harmonic 68.11 116.32   # CORR 21
+    angle_coeff @angle:cc-c-n harmonic 70.19 111.86   # SOURCE3 36 2.3407
+    angle_coeff @angle:c-cc-nc harmonic 66.19 123.47   # CORR 24
+    angle_coeff @angle:cc-c-nd harmonic 67.92 116.21   # CORR 33
+    angle_coeff @angle:c-cc-nd harmonic 67.50 121.67   # CORR 47
+    angle_coeff @angle:c-cc-ne harmonic 67.11 119.88   # SOURCE4 6 0.3139
+    angle_coeff @angle:cc-c-o harmonic 68.91 125.71   # SOURCE3 66 2.4784
+    angle_coeff @angle:c-cc-oh harmonic 70.04 113.64   # CORR 53
+    angle_coeff @angle:cc-c-oh harmonic 71.00 113.10   # CORR 85
+    angle_coeff @angle:c-cc-os harmonic 67.83 119.39   # CORR 78
+    angle_coeff @angle:cc-c-os harmonic 70.50 112.30   # SOURCE3 6 2.7842
+    angle_coeff @angle:cc-c-s harmonic 61.67 127.94   # SOURCE4 12 0.9342
+    angle_coeff @angle:cc-c-ss harmonic 63.47 112.52   # SOURCE4 10 0.6933
+    angle_coeff @angle:cx-cc-nd harmonic 65.61 127.75   # SOURCE4 12 1.7156
+    angle_coeff @angle:cx-cc-os harmonic 67.94 118.08   # SOURCE4 10 0.0955
+    angle_coeff @angle:cd-c-cd harmonic 64.80 116.04   # CORR 56
+    angle_coeff @angle:cd-c-cx harmonic 63.88 117.46   # SOURCE4 13 0.1625
+    angle_coeff @angle:cd-c-n harmonic 70.19 111.86   # SOURCE3 36 2.3407
+    angle_coeff @angle:cd-c-nc harmonic 67.92 116.21   # CORR 33
+    angle_coeff @angle:cd-c-nd harmonic 68.65 113.75   # SOURCE4 14 0.0860
+    angle_coeff @angle:cd-c-o harmonic 68.91 125.71   # SOURCE3 66 2.4784
+    angle_coeff @angle:cd-c-oh harmonic 71.00 113.10   # CORR 85
+    angle_coeff @angle:cd-c-os harmonic 70.50 112.30   # SOURCE3 6 2.7842
+    angle_coeff @angle:ce-c-ce harmonic 64.34 115.80   # CORR 74
+    angle_coeff @angle:ce-c-cf harmonic 64.04 116.89   # SOURCE4 11 1.6021
+    angle_coeff @angle:ce-c-cx harmonic 63.95 116.25   # SOURCE4 6 0.6351
+    angle_coeff @angle:ce-c-h4 harmonic 46.93 114.88   # SOURCE4 19 0.3355
+    angle_coeff @angle:ce-c-ha harmonic 46.93 115.22   # SOURCE3 7 2.4188
+    angle_coeff @angle:ce-c-n harmonic 68.80 115.27   # CORR 32
+    angle_coeff @angle:ce-c-o harmonic 69.27 122.92   # SOURCE3 17 3.5085
+    angle_coeff @angle:ce-c-oh harmonic 70.32 114.09   # CORR 128
+    angle_coeff @angle:ce-c-os harmonic 70.16 112.28   # CORR 149
+    angle_coeff @angle:ce-c-s harmonic 64.09 117.80   # SOURCE3 1 0.0000
+    angle_coeff @angle:ce-c-ss harmonic 63.94 110.39   # SOURCE4 5 0.6050
+    angle_coeff @angle:cf-c-cf harmonic 64.34 115.80   # CORR 74
+    angle_coeff @angle:cf-c-ha harmonic 46.93 115.22   # SOURCE3 7 same_as_ce-c-ha
+    angle_coeff @angle:cf-c-n harmonic 68.80 115.27   # CORR 32
+    angle_coeff @angle:cf-c-o harmonic 69.27 122.92   # SOURCE3 17 3.5085
+    angle_coeff @angle:cf-c-oh harmonic 70.32 114.09   # CORR 128
+    angle_coeff @angle:cf-c-os harmonic 70.16 112.28   # CORR 149
+    angle_coeff @angle:cf-c-s harmonic 64.09 117.80   # SOURCE3 1 same_as_ce-c-s
+    angle_coeff @angle:cg-c-cg harmonic 65.44 115.38   # SOURCE3 1 0.0000
+    angle_coeff @angle:cg-c-ha harmonic 47.80 113.90   # SOURCE2 1 0.0000
+    angle_coeff @angle:cg-c-o harmonic 70.21 122.31   # SOURCE3 2 0.0000
+    angle_coeff @angle:c-c-h4 harmonic 44.62 116.36   # SOURCE4 5 0.5586
+    angle_coeff @angle:h4-cc-n harmonic 50.39 117.62   # SOURCE3 53 0.9721
+    angle_coeff @angle:h4-cc-na harmonic 50.22 119.66   # SOURCE3 294 2.4702
+    angle_coeff @angle:h4-cc-nc harmonic 50.00 120.03   # SOURCE3 16 2.3863
+    angle_coeff @angle:h4-cc-nd harmonic 51.39 119.11   # SOURCE3 135 1.6946
+    angle_coeff @angle:h4-cc-os harmonic 52.27 111.89   # SOURCE3 61 2.3500
+    angle_coeff @angle:h4-cc-ss harmonic 42.95 117.75   # SOURCE3 40 3.1156
+    angle_coeff @angle:h5-cc-n harmonic 50.84 115.72   # CORR 20
+    angle_coeff @angle:h5-cc-na harmonic 49.76 122.10   # SOURCE3 16 1.4626
+    angle_coeff @angle:h5-cc-nc harmonic 49.29 123.70   # SOURCE3 6 0.3547
+    angle_coeff @angle:h5-cc-nd harmonic 50.13 125.38   # SOURCE3 40 2.2157
+    angle_coeff @angle:h5-cc-os harmonic 51.30 116.33   # SOURCE3 12 3.2919
+    angle_coeff @angle:h5-cc-ss harmonic 42.19 122.00   # SOURCE3 6 0.7237
+    angle_coeff @angle:c-c-ha harmonic 44.85 115.43   # SOURCE2 3 0.6549
+    angle_coeff @angle:ha-cc-na harmonic 49.82 121.50   # SOURCE2 1 0.0000
+    angle_coeff @angle:ha-cc-nc harmonic 50.73 116.54   # SOURCE3 5 1.4482
+    angle_coeff @angle:ha-cc-nd harmonic 51.41 118.88   # SOURCE3 20 2.8923
+    angle_coeff @angle:ha-cc-os harmonic 52.49 110.86   # SOURCE3 7 1.3846
+    angle_coeff @angle:ha-cc-pd harmonic 53.59 121.76   # SOURCE3 84 same_as_ha-cd-pc
+    angle_coeff @angle:ha-cc-ss harmonic 42.26 121.64   # SOURCE2 5 1.3276
+    angle_coeff @angle:ch-c-ch harmonic 65.44 115.38   # SOURCE3 1 same_as_cg-c-cg
+    angle_coeff @angle:ch-c-ha harmonic 47.80 113.90   # SOURCE2 1 same_as_cg-c-ha
+    angle_coeff @angle:ch-c-o harmonic 70.21 122.31   # SOURCE3 2 same_as_cg-c-o
+    angle_coeff @angle:cl-c-cl harmonic 54.78 111.30   # SOURCE2 1 0.0000
+    angle_coeff @angle:cl-c-f harmonic 59.05 112.00   # SOURCE2 1 0.0000
+    angle_coeff @angle:cl-c-ha harmonic 40.42 109.90   # SOURCE2 1 0.0000
+    angle_coeff @angle:cl-c-o harmonic 59.78 121.51   # SOURCE3 6 1.6987
+    angle_coeff @angle:cl-c-s harmonic 56.74 127.60   # SOURCE2 1 0.0000
+    angle_coeff @angle:c-c-n harmonic 67.53 112.14   # SOURCE4 53 2.1247
+    angle_coeff @angle:na-cc-nc harmonic 70.72 121.62   # CORR 231
+    angle_coeff @angle:na-cc-nd harmonic 74.78 112.02   # SOURCE3 17 2.2434
+    angle_coeff @angle:na-cc-no harmonic 68.48 124.90   # SOURCE4 48 0.7933
+    angle_coeff @angle:na-cc-oh harmonic 73.25 117.26   # SOURCE4 16 0.9090
+    angle_coeff @angle:na-cc-sx harmonic 63.25 117.04   # SOURCE4 13 0.4187
+    angle_coeff @angle:na-cc-sy harmonic 63.13 120.55   # SOURCE4 7 1.7547
+    angle_coeff @angle:nc-cc-nd harmonic 73.35 115.96   # CORR 222
+    angle_coeff @angle:nc-cc-nh harmonic 72.33 116.85   # CORR 35
+    angle_coeff @angle:nc-cc-no harmonic 69.31 121.54   # SOURCE4 7 0.9221
+    angle_coeff @angle:nc-cc-ss harmonic 64.63 119.86   # SOURCE3 2 0.0000
+    angle_coeff @angle:nd-cc-nd harmonic 70.88 128.17   # SOURCE4 7 0.0269
+    angle_coeff @angle:nd-cc-ne harmonic 69.29 129.66   # SOURCE4 7 0.4306
+    angle_coeff @angle:nd-cc-nh harmonic 72.41 120.11   # SOURCE3 5 0.9313
+    angle_coeff @angle:nd-cc-no harmonic 69.90 122.68   # SOURCE4 16 0.3393
+    angle_coeff @angle:nd-cc-oh harmonic 72.93 121.54   # CORR 22
+    angle_coeff @angle:nd-cc-os harmonic 73.85 116.29   # CORR 209
+    angle_coeff @angle:nd-cc-sh harmonic 62.75 124.92   # SOURCE4 5 0.9563
+    angle_coeff @angle:nd-cc-ss harmonic 66.51 114.51   # SOURCE3 8 0.3449
+    angle_coeff @angle:nd-cc-sx harmonic 60.81 127.60   # SOURCE4 14 1.1650
+    angle_coeff @angle:nd-cc-sy harmonic 62.75 123.08   # SOURCE4 13 1.0531
+    angle_coeff @angle:ne-cc-ss harmonic 65.39 116.99   # SOURCE4 7 0.1657
+    angle_coeff @angle:nh-cc-nh harmonic 72.93 115.96   # SOURCE3 1 0.0000
+    angle_coeff @angle:nh-cc-os harmonic 72.96 116.69   # CORR 25
+    angle_coeff @angle:nh-cc-ss harmonic 64.19 121.94   # CORR 91
+    angle_coeff @angle:n-cc-n2 harmonic 74.78 114.48   # SOURCE4 15 2.3208
+    angle_coeff @angle:n-cc-na harmonic 70.47 122.14   # CORR 59
+    angle_coeff @angle:n-cc-nc harmonic 69.35 125.66   # CORR 64
+    angle_coeff @angle:n-cc-nd harmonic 71.12 122.98   # CORR 229
+    angle_coeff @angle:n-cc-nh harmonic 72.22 116.87   # CORR 79
+    angle_coeff @angle:no-cc-os harmonic 71.01 117.59   # SOURCE4 62 0.2199
+    angle_coeff @angle:no-cc-ss harmonic 63.76 121.10   # SOURCE4 10 0.0957
+    angle_coeff @angle:n-cc-ss harmonic 63.75 123.03   # CORR 45
+    angle_coeff @angle:c-c-o harmonic 67.16 120.99   # SOURCE4 233 2.0333
+    angle_coeff @angle:c-c-oh harmonic 68.20 113.23   # SOURCE3 5 0.5615
+    angle_coeff @angle:c-c-os harmonic 68.18 111.39   # SOURCE4 14 0.4038
+    angle_coeff @angle:os-cc-ss harmonic 61.99 132.01   # SOURCE3 1 0.0000
+    angle_coeff @angle:ss-cc-ss harmonic 62.44 121.37   # CORR 22
+    angle_coeff @angle:ss-cc-sy harmonic 61.51 121.70   # CORR 39
+    angle_coeff @angle:cx-c-cx harmonic 85.45 64.60   # SOURCE2 1 0.0000
+    angle_coeff @angle:cx-c-n harmonic 68.69 114.49   # SOURCE4 23 1.4914
+    angle_coeff @angle:cx-c-o harmonic 68.88 122.82   # SOURCE4 97 2.2075
+    angle_coeff @angle:cx-c-oh harmonic 70.49 112.32   # SOURCE4 10 0.6413
+    angle_coeff @angle:cx-c-os harmonic 70.06 111.48   # SOURCE4 16 1.3998
+    angle_coeff @angle:cy-c-cy harmonic 70.14 90.55   # SOURCE2 2 2.4500
+    angle_coeff @angle:cy-c-n harmonic 75.43 91.54   # SOURCE4 249 0.5104
+    angle_coeff @angle:cy-c-o harmonic 64.27 135.04   # SOURCE4 253 1.3450
+    angle_coeff @angle:cy-c-oh harmonic 69.09 112.48   # SOURCE4 5 1.0793
+    angle_coeff @angle:cy-c-os harmonic 74.55 94.89   # SOURCE4 8 0.6016
+    angle_coeff @angle:c2-cd-c3 harmonic 63.27 126.11   # SOURCE3 2 0.0000
+    angle_coeff @angle:c2-cd-ca harmonic 65.34 124.66   # CORR 16
+    angle_coeff @angle:c2-cd-cc harmonic 69.09 117.02   # SOURCE3 2 same_as_c2-cc-cd
+    angle_coeff @angle:c2-cd-cd harmonic 66.24 121.77   # CORR 32
+    angle_coeff @angle:c2-cd-ha harmonic 48.69 122.72   # SOURCE3 2 same_as_c2-cc-ha
+    angle_coeff @angle:c2-cd-n harmonic 67.74 126.90   # SOURCE3 1 same_as_c2-cc-n
+    angle_coeff @angle:c2-cd-os harmonic 70.10 120.79   # CORR 13
+    angle_coeff @angle:c3-cd-ca harmonic 61.96 125.89   # CORR 127
+    angle_coeff @angle:c3-cd-cc harmonic 64.81 119.45   # SOURCE3 35 8.2040
+    angle_coeff @angle:c3-cd-cd harmonic 64.66 115.97   # SOURCE3 4 3.0507
+    angle_coeff @angle:c3-cd-ce harmonic 65.34 117.84   # CORR 2
+    angle_coeff @angle:c3-cd-ha harmonic 45.11 121.52   # SOURCE3 32 3.2091
+    angle_coeff @angle:c3-cd-n2 harmonic 65.80 126.87   # CORR 9
+    angle_coeff @angle:c3-cd-n harmonic 66.33 119.11   # CORR 68
+    angle_coeff @angle:c3-cd-na harmonic 65.50 122.78   # CORR 632
+    angle_coeff @angle:c3-cd-nc harmonic 66.32 122.13   # CORR 475
+    angle_coeff @angle:c3-cd-nd harmonic 65.90 120.94   # CORR 309
+    angle_coeff @angle:c3-cd-os harmonic 67.54 116.88   # CORR 203
+    angle_coeff @angle:c3-cd-ss harmonic 61.21 121.66   # CORR 171
+    angle_coeff @angle:ca-cd-cc harmonic 68.23 113.51   # SOURCE3 26 7.4229
+    angle_coeff @angle:ca-cd-cd harmonic 67.66 111.04   # SOURCE3 9 7.9455
+    angle_coeff @angle:ca-cd-ce harmonic 65.09 125.10   # SOURCE4 9 1.9265
+    angle_coeff @angle:ca-cd-h4 harmonic 45.57 128.66   # SOURCE3 10 3.1167
+    angle_coeff @angle:ca-cd-ha harmonic 46.40 124.04   # SOURCE3 34 3.6691
+    angle_coeff @angle:ca-cd-n harmonic 68.46 117.67   # CORR 18
+    angle_coeff @angle:ca-cd-na harmonic 67.03 123.45   # SOURCE4 39 1.9138
+    angle_coeff @angle:ca-cd-nc harmonic 67.92 123.02   # CORR 188
+    angle_coeff @angle:ca-cd-nd harmonic 67.69 120.67   # CORR 162
+    angle_coeff @angle:ca-cd-oh harmonic 69.61 117.71   # CORR 21
+    angle_coeff @angle:ca-cd-os harmonic 69.82 115.16   # CORR 134
+    angle_coeff @angle:ca-cd-ss harmonic 62.30 120.51   # CORR 43
+    angle_coeff @angle:c-cd-c2 harmonic 65.60 120.92   # CORR 22
+    angle_coeff @angle:c-cd-c3 harmonic 63.60 117.42   # CORR 126
+    angle_coeff @angle:c-cd-c harmonic 63.42 121.17   # CORR 64
+    angle_coeff @angle:c-cd-ca harmonic 63.55 122.95   # SOURCE3 1 same_as_c-cc-ca
+    angle_coeff @angle:c-cd-cc harmonic 65.25 121.42   # CORR 1708
+    angle_coeff @angle:cc-cd-cc harmonic 67.89 120.23   # CORR 133
+    angle_coeff @angle:cc-cd-cd harmonic 68.16 114.19   # SOURCE3 517 6.5960
+    angle_coeff @angle:cc-cd-cf harmonic 63.67 128.41   # CORR 210
+    angle_coeff @angle:cc-cd-ch harmonic 64.92 126.05   # SOURCE4 30 1.4695
+    angle_coeff @angle:cc-cd-cl harmonic 57.46 123.70   # CORR 62
+    angle_coeff @angle:cc-cd-cy harmonic 63.93 122.13   # SOURCE4 10 0.8509
+    angle_coeff @angle:c-cd-cd harmonic 63.72 122.69   # SOURCE3 2 0.0000
+    angle_coeff @angle:c-cd-cf harmonic 63.20 122.73   # CORR 10
+    angle_coeff @angle:cc-cd-h4 harmonic 47.19 129.11   # SOURCE3 418 3.1355
+    angle_coeff @angle:cc-cd-ha harmonic 48.35 122.89   # SOURCE3 584 2.9334
+    angle_coeff @angle:c-cd-cl harmonic 58.39 116.05   # CORR 24
+    angle_coeff @angle:cc-cd-n harmonic 70.72 115.52   # SOURCE3 52 1.3322
+    angle_coeff @angle:cc-cd-na harmonic 72.91 109.42   # SOURCE3 265 2.6051
+    angle_coeff @angle:cc-cd-nc harmonic 69.42 123.82   # SOURCE4 14 0.3678
+    angle_coeff @angle:cc-cd-nd harmonic 72.01 111.75   # CORR 1101
+    angle_coeff @angle:cc-cd-nh harmonic 68.69 123.89   # CORR 106
+    angle_coeff @angle:cc-cd-oh harmonic 69.56 123.89   # CORR 106
+    angle_coeff @angle:cc-cd-os harmonic 69.96 120.30   # SOURCE3 64 5.4354
+    angle_coeff @angle:cc-cd-ss harmonic 65.44 111.55   # CORR 884
+    angle_coeff @angle:cc-cd-sy harmonic 60.54 124.91   # CORR 41
+    angle_coeff @angle:cd-cd-cd harmonic 67.88 110.70   # SOURCE3 54 3.4091
+    angle_coeff @angle:cd-cd-ce harmonic 65.88 122.59   # CORR 39
+    angle_coeff @angle:cd-cd-cf harmonic 62.78 127.20   # CORR 42
+    angle_coeff @angle:cd-cd-ch harmonic 63.63 126.15   # CORR 27
+    angle_coeff @angle:cd-cd-cy harmonic 63.17 120.93   # SOURCE4 6 1.2205
+    angle_coeff @angle:cd-cd-h4 harmonic 45.56 129.47   # SOURCE3 171 2.2734
+    angle_coeff @angle:cd-cd-ha harmonic 47.14 120.86   # CORR 1751
+    angle_coeff @angle:cd-cd-n2 harmonic 69.48 121.15   # CORR 12
+    angle_coeff @angle:cd-cd-n harmonic 67.95 119.89   # SOURCE3 36 0.2095
+    angle_coeff @angle:cd-cd-na harmonic 72.21 106.80   # SOURCE3 33 same_as_cc-cc-na
+    angle_coeff @angle:cd-cd-nc harmonic 71.15 112.56   # SOURCE3 141 4.2871
+    angle_coeff @angle:cd-cd-nd harmonic 67.53 121.69   # CORR 105
+    angle_coeff @angle:cd-cd-nh harmonic 68.41 119.51   # CORR 228
+    angle_coeff @angle:cd-cd-oh harmonic 68.53 121.96   # CORR 27
+    angle_coeff @angle:cd-cd-os harmonic 69.34 117.23   # CORR 211
+    angle_coeff @angle:cd-cd-pc harmonic 80.79 115.36   # SOURCE3 84 3.2889
+    angle_coeff @angle:cd-cd-ss harmonic 62.45 120.12   # CORR 31
+    angle_coeff @angle:ce-cd-nd harmonic 68.22 124.90   # SOURCE4 5 2.3975
+    angle_coeff @angle:cf-cd-na harmonic 66.32 124.22   # CORR 48
+    angle_coeff @angle:cf-cd-nc harmonic 67.80 121.51   # CORR 37
+    angle_coeff @angle:cf-cd-nd harmonic 67.01 121.29   # CORR 37
+    angle_coeff @angle:cf-cd-os harmonic 68.17 119.03   # CORR 66
+    angle_coeff @angle:cf-cd-ss harmonic 61.83 121.44   # CORR 38
+    angle_coeff @angle:c-cd-h4 harmonic 46.77 118.19   # SOURCE4 8 0.2226
+    angle_coeff @angle:c-cd-ha harmonic 46.99 117.02   # SOURCE3 56 1.9713
+    angle_coeff @angle:cl-cd-nc harmonic 59.35 122.97   # CORR 6
+    angle_coeff @angle:c-cd-n2 harmonic 68.54 120.89   # CORR 2
+    angle_coeff @angle:c-cd-n harmonic 68.11 116.32   # CORR 21
+    angle_coeff @angle:c-cd-nc harmonic 67.50 121.67   # CORR 47
+    angle_coeff @angle:c-cd-nd harmonic 66.19 123.47   # CORR 24
+    angle_coeff @angle:c-cd-oh harmonic 70.04 113.64   # CORR 53
+    angle_coeff @angle:c-cd-os harmonic 67.83 119.39   # CORR 78
+    angle_coeff @angle:h4-cd-n harmonic 50.39 117.62   # SOURCE3 53 0.9721
+    angle_coeff @angle:h4-cd-na harmonic 50.22 119.66   # SOURCE3 294 2.4702
+    angle_coeff @angle:h4-cd-nc harmonic 51.39 119.11   # SOURCE3 135 1.6946
+    angle_coeff @angle:h4-cd-nd harmonic 50.00 120.03   # SOURCE3 16 2.3863
+    angle_coeff @angle:h4-cd-os harmonic 52.27 111.89   # SOURCE3 61 2.3500
+    angle_coeff @angle:h4-cd-ss harmonic 42.95 117.75   # SOURCE3 40 3.1156
+    angle_coeff @angle:h5-cd-n harmonic 50.84 115.72   # CORR 20
+    angle_coeff @angle:h5-cd-na harmonic 49.76 122.10   # SOURCE3 16 1.4626
+    angle_coeff @angle:h5-cd-nc harmonic 50.13 125.38   # SOURCE3 40 2.2157
+    angle_coeff @angle:h5-cd-nd harmonic 49.29 123.70   # SOURCE3 6 0.3547
+    angle_coeff @angle:h5-cd-os harmonic 51.30 116.33   # SOURCE3 12 3.2919
+    angle_coeff @angle:h5-cd-ss harmonic 42.19 122.00   # SOURCE3 6 0.7237
+    angle_coeff @angle:ha-cd-na harmonic 49.82 121.50   # SOURCE2 1 same_as_ha-cc-na
+    angle_coeff @angle:ha-cd-nc harmonic 51.41 118.88   # SOURCE3 20 2.8923
+    angle_coeff @angle:ha-cd-nd harmonic 50.73 116.54   # SOURCE3 5 1.4482
+    angle_coeff @angle:ha-cd-os harmonic 52.49 110.86   # SOURCE3 7 1.3846
+    angle_coeff @angle:ha-cd-pc harmonic 53.59 121.76   # SOURCE3 84 2.2216
+    angle_coeff @angle:ha-cd-ss harmonic 42.26 121.64   # SOURCE2 5 same_as_ha-cc-ss
+    angle_coeff @angle:na-cd-nc harmonic 74.78 112.02   # SOURCE3 17 2.2434
+    angle_coeff @angle:na-cd-nd harmonic 70.72 121.62   # CORR 231
+    angle_coeff @angle:na-cd-nh harmonic 72.43 116.98   # SOURCE4 46 1.4937
+    angle_coeff @angle:na-cd-ss harmonic 67.07 111.46   # SOURCE4 20 0.8600
+    angle_coeff @angle:nc-cd-nd harmonic 73.35 115.96   # CORR 222
+    angle_coeff @angle:nc-cd-nh harmonic 72.41 120.11   # SOURCE3 5 0.9313
+    angle_coeff @angle:nc-cd-oh harmonic 72.93 121.54   # CORR 22
+    angle_coeff @angle:nc-cd-os harmonic 73.85 116.29   # CORR 209
+    angle_coeff @angle:nc-cd-ss harmonic 66.51 114.51   # SOURCE3 8 0.3449
+    angle_coeff @angle:nd-cd-nd harmonic 69.47 125.58   # SOURCE4 13 0.4672
+    angle_coeff @angle:nd-cd-nh harmonic 72.33 116.85   # CORR 35
+    angle_coeff @angle:nd-cd-ss harmonic 64.63 119.86   # SOURCE3 2 same_as_nc-cc-ss
+    angle_coeff @angle:nh-cd-nh harmonic 72.93 115.96   # SOURCE3 1 same_as_nh-cc-nh
+    angle_coeff @angle:nh-cd-os harmonic 72.96 116.69   # CORR 25
+    angle_coeff @angle:nh-cd-ss harmonic 64.19 121.94   # CORR 91
+    angle_coeff @angle:n-cd-na harmonic 70.47 122.14   # CORR 59
+    angle_coeff @angle:n-cd-nc harmonic 71.12 122.98   # CORR 229
+    angle_coeff @angle:n-cd-nd harmonic 69.35 125.66   # CORR 64
+    angle_coeff @angle:n-cd-nh harmonic 72.22 116.87   # CORR 79
+    angle_coeff @angle:n-cd-ss harmonic 63.75 123.03   # CORR 45
+    angle_coeff @angle:oh-cd-os harmonic 75.54 111.61   # SOURCE4 6 1.1909
+    angle_coeff @angle:os-cd-ss harmonic 61.99 132.01   # SOURCE3 1 same_as_os-cc-ss
+    angle_coeff @angle:ss-cd-ss harmonic 62.44 121.37   # CORR 22
+    angle_coeff @angle:ss-cd-sy harmonic 61.51 121.70   # CORR 39
+    angle_coeff @angle:c2-ce-c3 harmonic 64.30 122.89   # SOURCE3 7 1.0449
+    angle_coeff @angle:c2-ce-ca harmonic 65.16 123.08   # SOURCE3 6 2.1589
+    angle_coeff @angle:c2-ce-cc harmonic 65.62 123.27   # CORR 72
+    angle_coeff @angle:c2-ce-ce harmonic 65.73 123.08   # SOURCE3 12 0.6518
+    angle_coeff @angle:c2-ce-cg harmonic 66.66 121.67   # CORR 21
+    angle_coeff @angle:c2-ce-cl harmonic 57.87 119.51   # SOURCE4 24 1.4963
+    angle_coeff @angle:c2-ce-h4 harmonic 48.64 125.58   # SOURCE4 11 0.9381
+    angle_coeff @angle:c2-ce-ha harmonic 49.56 121.10   # SOURCE3 46 2.4054
+    angle_coeff @angle:c2-ce-n1 harmonic 72.67 117.85   # SOURCE4 7 0.3180
+    angle_coeff @angle:c2-ce-n2 harmonic 70.34 128.70   # SOURCE3 1 0.0000
+    angle_coeff @angle:c2-ce-na harmonic 69.29 119.19   # SOURCE4 5 0.8452
+    angle_coeff @angle:c2-ce-ne harmonic 69.73 118.32   # SOURCE3 7 1.0468
+    angle_coeff @angle:c2-ce-oh harmonic 70.32 123.78   # SOURCE4 10 1.8182
+    angle_coeff @angle:c2-ce-p2 harmonic 77.91 118.24   # SOURCE3 1
+    angle_coeff @angle:c2-ce-pe harmonic 77.59 118.76   # SOURCE3 8 2.3984
+    angle_coeff @angle:c2-ce-px harmonic 77.17 119.72   # SOURCE3 6 0.5213
+    angle_coeff @angle:c2-ce-py harmonic 77.39 122.13   # SOURCE3 5 3.1367
+    angle_coeff @angle:c2-ce-sx harmonic 61.64 119.87   # SOURCE3 5 0.8557
+    angle_coeff @angle:c2-ce-sy harmonic 61.96 120.35   # SOURCE3 5 0.5401
+    angle_coeff @angle:c3-ce-ca harmonic 62.76 119.28   # CORR 178
+    angle_coeff @angle:c3-ce-cc harmonic 63.42 118.22   # CORR 39
+    angle_coeff @angle:c3-ce-ce harmonic 63.80 116.99   # CORR 244
+    angle_coeff @angle:c3-ce-cf harmonic 64.52 122.11   # CORR 221
+    angle_coeff @angle:c3-ce-cg harmonic 63.79 118.48   # SOURCE4 8 1.4756
+    angle_coeff @angle:c3-ce-n2 harmonic 66.92 122.70   # CORR 81
+    angle_coeff @angle:c3-ce-nf harmonic 67.26 120.75   # SOURCE4 6 2.1938
+    angle_coeff @angle:c3-ce-nh harmonic 65.76 119.90   # SOURCE4 5 0.9634
+    angle_coeff @angle:ca-ce-ca harmonic 63.94 117.58   # CORR 112
+    angle_coeff @angle:ca-ce-cc harmonic 64.21 118.06   # CORR 17
+    angle_coeff @angle:ca-ce-ce harmonic 63.84 119.62   # SOURCE4 14 1.9171
+    angle_coeff @angle:ca-ce-cf harmonic 64.07 127.39   # CORR 318
+    angle_coeff @angle:ca-ce-cl harmonic 57.99 114.22   # SOURCE4 6 1.3164
+    angle_coeff @angle:ca-ce-h4 harmonic 46.71 116.86   # SOURCE4 74 0.9179
+    angle_coeff @angle:ca-ce-ha harmonic 47.07 115.16   # CORR 345
+    angle_coeff @angle:ca-ce-n2 harmonic 68.51 120.72   # SOURCE3 1 0.0000
+    angle_coeff @angle:ca-ce-nf harmonic 67.74 122.66   # CORR 22
+    angle_coeff @angle:ca-ce-nh harmonic 67.87 115.51   # SOURCE4 93 0.9284
+    angle_coeff @angle:ca-ce-oh harmonic 68.85 116.37   # CORR 11
+    angle_coeff @angle:ca-ce-os harmonic 68.60 115.58   # SOURCE4 8 1.0735
+    angle_coeff @angle:ca-ce-ss harmonic 61.21 117.73   # SOURCE4 5 1.1596
+    angle_coeff @angle:c-ce-c2 harmonic 65.82 120.42   # SOURCE3 13 1.8877
+    angle_coeff @angle:c-ce-c3 harmonic 63.35 116.92   # CORR 188
+    angle_coeff @angle:c-ce-c harmonic 62.59 122.38   # CORR 23
+    angle_coeff @angle:c-ce-ca harmonic 63.79 117.98   # SOURCE4 8 1.5129
+    angle_coeff @angle:cc-ce-cd harmonic 63.28 130.36   # SOURCE4 5 2.3402
+    angle_coeff @angle:cc-ce-cf harmonic 64.87 126.20   # CORR 88
+    angle_coeff @angle:c-ce-cd harmonic 63.81 126.07   # CORR 2
+    angle_coeff @angle:c-ce-ce harmonic 63.46 120.89   # SOURCE4 16 1.8719
+    angle_coeff @angle:c-ce-cf harmonic 64.26 126.41   # SOURCE3 2 5.7847
+    angle_coeff @angle:c-ce-cg harmonic 64.57 118.32   # SOURCE4 15 1.0595
+    angle_coeff @angle:cc-ce-h4 harmonic 47.52 115.40   # SOURCE4 29 0.8744
+    angle_coeff @angle:cc-ce-ha harmonic 47.53 115.45   # CORR 113
+    angle_coeff @angle:c-ce-cl harmonic 57.67 115.40   # SOURCE4 6 1.0958
+    angle_coeff @angle:cc-ce-n2 harmonic 68.94 121.28   # CORR 69
+    angle_coeff @angle:cc-ce-nh harmonic 67.31 119.17   # SOURCE4 8 2.1378
+    angle_coeff @angle:c-ce-cy harmonic 72.72 88.22   # SOURCE4 19 0.3234
+    angle_coeff @angle:cd-ce-ce harmonic 64.81 124.49   # CORR 12
+    angle_coeff @angle:cd-ce-ha harmonic 49.97 115.48   # CORR 39
+    angle_coeff @angle:ce-ce-ce harmonic 64.55 118.74   # SOURCE3 1 0.0000
+    angle_coeff @angle:ce-ce-cf harmonic 65.46 124.19   # CORR 341
+    angle_coeff @angle:ce-ce-cl harmonic 57.29 117.93   # SOURCE4 12 0.2639
+    angle_coeff @angle:ce-ce-h4 harmonic 47.06 117.97   # CORR 19
+    angle_coeff @angle:ce-ce-ha harmonic 47.50 115.90   # SOURCE3 12 0.4670
+    angle_coeff @angle:ce-ce-n1 harmonic 66.79 127.15   # CORR 4
+    angle_coeff @angle:ce-ce-n2 harmonic 69.57 119.33   # CORR 13
+    angle_coeff @angle:ce-ce-oh harmonic 69.29 116.89   # SOURCE4 11 2.0380
+    angle_coeff @angle:cf-ce-cg harmonic 66.10 123.79   # CORR 41
+    angle_coeff @angle:cf-ce-cy harmonic 60.53 137.74   # SOURCE4 13 0.3952
+    angle_coeff @angle:cf-ce-h4 harmonic 49.02 123.76   # SOURCE4 5 1.0909
+    angle_coeff @angle:cf-ce-ha harmonic 50.21 118.12   # CORR 655
+    angle_coeff @angle:cf-ce-n1 harmonic 72.03 120.03   # SOURCE4 6 1.9451
+    angle_coeff @angle:cf-ce-n harmonic 72.60 108.25   # CORR 64
+    angle_coeff @angle:cf-ce-nh harmonic 69.48 121.52   # SOURCE4 12 2.0106
+    angle_coeff @angle:cf-ce-oh harmonic 70.92 121.78   # CORR 24
+    angle_coeff @angle:cg-ce-cg harmonic 65.58 118.26   # CORR 7
+    angle_coeff @angle:cg-ce-ha harmonic 47.93 116.54   # CORR 18
+    angle_coeff @angle:cg-ce-n1 harmonic 69.49 119.50   # CORR 2
+    angle_coeff @angle:cg-ce-n2 harmonic 69.59 121.43   # SOURCE4 6 0.8382
+    angle_coeff @angle:c-ce-ha harmonic 46.59 117.26   # SOURCE3 11 2.7158
+    angle_coeff @angle:c-ce-n harmonic 66.20 118.62   # CORR 137
+    angle_coeff @angle:c-ce-nh harmonic 67.79 115.62   # CORR 19
+    angle_coeff @angle:c-ce-oh harmonic 68.34 117.92   # SOURCE4 5 1.4580
+    angle_coeff @angle:c-ce-os harmonic 69.09 113.78   # SOURCE4 21 1.8258
+    angle_coeff @angle:h4-ce-n1 harmonic 52.58 116.36   # SOURCE4 7 0.2182
+    angle_coeff @angle:h4-ce-n2 harmonic 52.36 121.58   # CORR 116
+    angle_coeff @angle:h4-ce-ne harmonic 49.72 115.81   # SOURCE4 7 1.9836
+    angle_coeff @angle:ha-ce-n1 harmonic 52.70 115.96   # CORR 4
+    angle_coeff @angle:ha-ce-n2 harmonic 52.85 119.51   # SOURCE3 2 0.4623
+    angle_coeff @angle:ha-ce-ne harmonic 49.16 118.59   # SOURCE3 5 1.1113
+    angle_coeff @angle:ha-ce-nh harmonic 50.62 114.99   # CORR 2
+    angle_coeff @angle:ha-ce-p2 harmonic 51.40 120.11   # SOURCE3 1
+    angle_coeff @angle:ha-ce-pe harmonic 51.44 119.33   # SOURCE3 6 0.8966
+    angle_coeff @angle:ha-ce-px harmonic 51.66 117.90   # SOURCE3 6 0.1809
+    angle_coeff @angle:ha-ce-py harmonic 52.32 118.72   # SOURCE3 3 0.3064
+    angle_coeff @angle:ha-ce-sx harmonic 41.85 115.45   # SOURCE3 3 0.6640
+    angle_coeff @angle:ha-ce-sy harmonic 42.34 114.86   # SOURCE3 3 0.4717
+    angle_coeff @angle:n2-ce-nh harmonic 71.56 124.96   # CORR 92
+    angle_coeff @angle:n2-ce-os harmonic 74.58 118.13   # SOURCE4 6 0.1367
+    angle_coeff @angle:n2-ce-ss harmonic 64.40 117.23   # SOURCE4 6 2.0518
+    angle_coeff @angle:ne-ce-ne harmonic 68.07 123.87   # SOURCE3 1 0.0000
+    angle_coeff @angle:ne-ce-nh harmonic 71.89 112.91   # SOURCE4 12 1.1263
+    angle_coeff @angle:nf-ce-nh harmonic 73.31 118.13   # SOURCE4 6 0.5842
+    angle_coeff @angle:pe-ce-pe harmonic 92.40 129.79   # SOURCE3 1 0.0000
+    angle_coeff @angle:py-ce-py harmonic 102.62 108.06   # SOURCE3 1 0.0000
+    angle_coeff @angle:sx-ce-sx harmonic 60.61 120.32   # SOURCE3 1 0.0000
+    angle_coeff @angle:sy-ce-sy harmonic 61.21 119.97   # SOURCE3 1 0.0000
+    angle_coeff @angle:c2-cf-c3 harmonic 64.30 122.89   # SOURCE3 7 same_as_c2-ce-c3
+    angle_coeff @angle:c2-cf-ca harmonic 65.16 123.08   # SOURCE3 6 same_as_c2-ce-ca
+    angle_coeff @angle:c2-cf-cd harmonic 65.62 123.27   # CORR 72
+    angle_coeff @angle:c2-cf-cf harmonic 65.73 123.08   # SOURCE3 12 same_as_c2-ce-ce
+    angle_coeff @angle:c2-cf-ch harmonic 66.66 121.67   # CORR 21
+    angle_coeff @angle:c2-cf-ha harmonic 49.56 121.10   # SOURCE3 46 same_as_c2-ce-ha
+    angle_coeff @angle:c2-cf-n2 harmonic 70.34 128.70   # SOURCE3 1 same_as_c2-ce-n2
+    angle_coeff @angle:c2-cf-nf harmonic 69.73 118.32   # SOURCE3 7 same_as_c2-ce-ne
+    angle_coeff @angle:c2-cf-p2 harmonic 77.91 118.24   # SOURCE3 1 same_as_c2-ce-p2
+    angle_coeff @angle:c2-cf-pf harmonic 77.59 118.76   # SOURCE3 8 same_as_c2-ce-pe
+    angle_coeff @angle:c2-cf-px harmonic 77.17 119.72   # SOURCE3 6 same_as_c2-ce-px
+    angle_coeff @angle:c2-cf-py harmonic 77.39 122.13   # SOURCE3 5 same_as_c2-ce-py
+    angle_coeff @angle:c2-cf-sx harmonic 61.64 119.87   # SOURCE3 5 same_as_c2-ce-sx
+    angle_coeff @angle:c2-cf-sy harmonic 61.96 120.35   # SOURCE3 5 same_as_c2-ce-sy
+    angle_coeff @angle:c3-cf-ca harmonic 62.76 119.28   # CORR 178
+    angle_coeff @angle:c3-cf-cd harmonic 63.42 118.22   # CORR 39
+    angle_coeff @angle:c3-cf-ce harmonic 64.52 122.11   # CORR 221
+    angle_coeff @angle:c3-cf-cf harmonic 63.80 116.99   # CORR 244
+    angle_coeff @angle:c3-cf-n2 harmonic 66.92 122.70   # CORR 81
+    angle_coeff @angle:ca-cf-ca harmonic 63.94 117.58   # CORR 112
+    angle_coeff @angle:ca-cf-cc harmonic 62.70 130.80   # SOURCE4 12 1.2696
+    angle_coeff @angle:ca-cf-cd harmonic 64.21 118.06   # CORR 17
+    angle_coeff @angle:ca-cf-ce harmonic 64.07 127.39   # CORR 318
+    angle_coeff @angle:ca-cf-ha harmonic 47.07 115.16   # CORR 345
+    angle_coeff @angle:ca-cf-n2 harmonic 68.51 120.72   # SOURCE3 1 same_as_ca-ce-n2
+    angle_coeff @angle:ca-cf-ne harmonic 67.74 122.66   # CORR 22
+    angle_coeff @angle:ca-cf-oh harmonic 68.85 116.37   # CORR 11
+    angle_coeff @angle:c-cf-c2 harmonic 65.82 120.42   # SOURCE3 13 same_as_c-ce-c2
+    angle_coeff @angle:c-cf-c3 harmonic 63.35 116.92   # CORR 188
+    angle_coeff @angle:c-cf-c harmonic 62.59 122.38   # CORR 23
+    angle_coeff @angle:c-cf-cc harmonic 63.81 126.07   # CORR 2
+    angle_coeff @angle:cc-cf-cf harmonic 64.81 124.49   # CORR 12
+    angle_coeff @angle:c-cf-cd harmonic 64.25 117.76   # SOURCE4 10 1.2451
+    angle_coeff @angle:c-cf-ce harmonic 64.26 126.41   # SOURCE3 2 same_as_c-ce-cf
+    angle_coeff @angle:cc-cf-ha harmonic 49.97 115.48   # CORR 39
+    angle_coeff @angle:cd-cf-ce harmonic 64.87 126.20   # CORR 88
+    angle_coeff @angle:cd-cf-ha harmonic 47.53 115.45   # CORR 113
+    angle_coeff @angle:cd-cf-n2 harmonic 68.94 121.28   # CORR 69
+    angle_coeff @angle:ce-cf-cf harmonic 65.46 124.19   # CORR 341
+    angle_coeff @angle:ce-cf-ch harmonic 66.10 123.79   # CORR 41
+    angle_coeff @angle:ce-cf-ha harmonic 50.21 118.12   # CORR 655
+    angle_coeff @angle:ce-cf-n harmonic 72.60 108.25   # CORR 64
+    angle_coeff @angle:ce-cf-oh harmonic 70.92 121.78   # CORR 24
+    angle_coeff @angle:cf-cf-cf harmonic 64.55 118.74   # SOURCE3 1 same_as_ce-ce-ce
+    angle_coeff @angle:cf-cf-h4 harmonic 47.06 117.97   # CORR 19
+    angle_coeff @angle:cf-cf-ha harmonic 47.50 115.90   # SOURCE3 12 0.4670
+    angle_coeff @angle:cf-cf-n1 harmonic 66.79 127.15   # CORR 4
+    angle_coeff @angle:cf-cf-n2 harmonic 69.57 119.33   # CORR 13
+    angle_coeff @angle:c-cf-ha harmonic 46.59 117.26   # SOURCE3 11 2.7158
+    angle_coeff @angle:ch-cf-ch harmonic 65.58 118.26   # CORR 7
+    angle_coeff @angle:ch-cf-ha harmonic 47.93 116.54   # CORR 18
+    angle_coeff @angle:ch-cf-n1 harmonic 69.49 119.50   # CORR 2
+    angle_coeff @angle:c-cf-n2 harmonic 70.16 114.88   # SOURCE4 5 1.3647
+    angle_coeff @angle:c-cf-n harmonic 66.20 118.62   # CORR 137
+    angle_coeff @angle:c-cf-nh harmonic 67.79 115.62   # CORR 19
+    angle_coeff @angle:f-c-f harmonic 72.22 107.35   # SOURCE2 2 0.2500
+    angle_coeff @angle:h4-cf-n2 harmonic 52.36 121.58   # CORR 116
+    angle_coeff @angle:h4-cf-ne harmonic 52.29 120.21   # SOURCE4 6 0.8104
+    angle_coeff @angle:ha-cf-n1 harmonic 52.70 115.96   # CORR 4
+    angle_coeff @angle:ha-cf-n2 harmonic 52.85 119.51   # SOURCE3 2 same_as_ha-ce-n2
+    angle_coeff @angle:ha-cf-nf harmonic 49.16 118.59   # SOURCE3 5 same_as_ha-ce-ne
+    angle_coeff @angle:ha-cf-nh harmonic 50.62 114.99   # CORR 2
+    angle_coeff @angle:ha-cf-p2 harmonic 51.40 120.11   # SOURCE3 1 same_as_ha-ce-p2
+    angle_coeff @angle:ha-cf-pf harmonic 51.44 119.33   # SOURCE3 6 same_as_ha-ce-pe
+    angle_coeff @angle:ha-cf-px harmonic 51.66 117.90   # SOURCE3 6 same_as_ha-ce-px
+    angle_coeff @angle:ha-cf-py harmonic 52.32 118.72   # SOURCE3 3 same_as_ha-ce-py
+    angle_coeff @angle:ha-cf-sx harmonic 41.85 115.45   # SOURCE3 3 same_as_ha-ce-sx
+    angle_coeff @angle:ha-cf-sy harmonic 42.34 114.86   # SOURCE3 3 same_as_ha-ce-sy
+    angle_coeff @angle:n2-cf-nh harmonic 71.56 124.96   # CORR 92
+    angle_coeff @angle:nf-cf-nf harmonic 68.07 123.87   # SOURCE3 1 same_as_ne-ce-ne
+    angle_coeff @angle:f-c-o harmonic 73.21 123.44   # SOURCE3 1
+    angle_coeff @angle:pf-cf-pf harmonic 92.40 129.79   # SOURCE3 1 same_as_pe-ce-pe
+    angle_coeff @angle:py-cf-py harmonic 102.62 108.06   # SOURCE3 1 same_as_py-ce-py
+    angle_coeff @angle:f-c-s harmonic 63.41 124.00   # SOURCE2 1 0.0000
+    angle_coeff @angle:sx-cf-sx harmonic 60.61 120.32   # SOURCE3 1 same_as_sx-ce-sx
+    angle_coeff @angle:sy-cf-sy harmonic 61.21 119.97   # SOURCE3 1 same_as_sy-ce-sy
+    angle_coeff @angle:c1-cg-ca harmonic 56.52 179.52   # CORR 19
+    angle_coeff @angle:c1-cg-cc harmonic 56.97 178.60   # SOURCE4 6 0.3822
+    angle_coeff @angle:c1-cg-ce harmonic 56.95 178.05   # CORR 7
+    angle_coeff @angle:c1-cg-cg harmonic 58.17 179.70   # CORR 18
+    angle_coeff @angle:c1-cg-ne harmonic 62.73 170.02   # SOURCE3 4 1.1724
+    angle_coeff @angle:c1-cg-pe harmonic 71.80 173.29   # SOURCE3 11 4.9305
+    angle_coeff @angle:ca-cg-ch harmonic 56.91 179.64   # CORR 13
+    angle_coeff @angle:ca-cg-n1 harmonic 58.93 179.43   # CORR 103
+    angle_coeff @angle:c-cg-c1 harmonic 56.19 179.14   # SOURCE3 2 0.0000
+    angle_coeff @angle:cc-cg-n1 harmonic 59.43 178.54   # CORR 50
+    angle_coeff @angle:ce-cg-ch harmonic 57.39 177.94   # CORR 17
+    angle_coeff @angle:ce-cg-n1 harmonic 59.39 177.97   # CORR 67
+    angle_coeff @angle:n1-cg-ne harmonic 64.98 174.44   # CORR 17
+    angle_coeff @angle:h4-c-o harmonic 54.28 120.93   # SOURCE4 129 0.5769
+    angle_coeff @angle:h5-c-n harmonic 52.39 112.19   # SOURCE4 33 0.4220
+    angle_coeff @angle:h5-c-o harmonic 53.89 123.26   # SOURCE4 38 0.4806
+    angle_coeff @angle:ha-c-ha harmonic 37.86 115.61   # SOURCE3 4 0.0458
+    angle_coeff @angle:ha-c-i harmonic 36.71 110.58   # SOURCE3 1 0.0000
+    angle_coeff @angle:ha-c-n harmonic 52.40 112.37   # SOURCE3 4 0.6424
+    angle_coeff @angle:ha-c-o harmonic 54.27 121.94   # SOURCE3 51 2.3235
+    angle_coeff @angle:ha-c-oh harmonic 53.97 111.82   # SOURCE3 4 1.9375
+    angle_coeff @angle:ha-c-os harmonic 53.24 110.34   # SOURCE3 8 1.9344
+    angle_coeff @angle:ha-c-s harmonic 44.27 119.56   # SOURCE3 3 0.7586
+    angle_coeff @angle:c1-ch-ca harmonic 56.52 179.52   # CORR 19
+    angle_coeff @angle:c1-ch-cf harmonic 56.95 178.05   # CORR 7
+    angle_coeff @angle:c1-ch-ch harmonic 58.17 179.70   # CORR 18
+    angle_coeff @angle:c1-ch-nf harmonic 62.73 170.02   # SOURCE3 4 same_as_c1-cg-ne
+    angle_coeff @angle:c1-ch-pf harmonic 71.80 173.29   # SOURCE3 11 same_as_c1-cg-pe
+    angle_coeff @angle:ca-ch-cg harmonic 56.91 179.64   # CORR 13
+    angle_coeff @angle:ca-ch-n1 harmonic 58.93 179.43   # CORR 103
+    angle_coeff @angle:c-ch-c1 harmonic 56.19 179.14   # SOURCE3 2 same_as_c-cg-c1
+    angle_coeff @angle:cd-ch-n1 harmonic 59.43 178.54   # CORR 50
+    angle_coeff @angle:cf-ch-cg harmonic 57.39 177.94   # CORR 17
+    angle_coeff @angle:cf-ch-n1 harmonic 59.39 177.97   # CORR 67
+    angle_coeff @angle:cg-ch-ch harmonic 58.68 179.67   # SOURCE4 7 0.1439
+    angle_coeff @angle:n1-ch-nf harmonic 64.98 174.44   # CORR 17
+    angle_coeff @angle:i-c-i harmonic 59.79 116.45   # SOURCE3 1 0.0000
+    angle_coeff @angle:i-c-o harmonic 55.51 122.02   # SOURCE3 4 1.2961
+    angle_coeff @angle:f-cl-f harmonic 0.00 87.50   # SOURCE2 1 estimated_force_constant
+    angle_coeff @angle:n2-c-n2 harmonic 71.83 110.31   # SOURCE3 1
+    angle_coeff @angle:n2-c-o harmonic 73.02 122.50   # SOURCE3 1
+    angle_coeff @angle:n4-c-n4 harmonic 64.71 114.64   # SOURCE3 1 0.0000
+    angle_coeff @angle:n4-c-o harmonic 69.58 118.83   # SOURCE3 4 3.8516
+    angle_coeff @angle:nc-c-o harmonic 73.92 122.97   # CORR 121
+    angle_coeff @angle:nd-c-o harmonic 73.92 122.97   # CORR 121
+    angle_coeff @angle:ne-c-ne harmonic 73.21 110.31   # CORR 2
+    angle_coeff @angle:ne-c-o harmonic 72.96 125.91   # CORR 42
+    angle_coeff @angle:nf-c-nf harmonic 73.21 110.31   # CORR 2
+    angle_coeff @angle:nf-c-o harmonic 72.96 125.91   # CORR 42
+    angle_coeff @angle:n-c-n harmonic 74.80 113.38   # SOURCE4 635 1.4358
+    angle_coeff @angle:n-c-nc harmonic 72.35 117.05   # CORR 77
+    angle_coeff @angle:n-c-nd harmonic 72.35 117.05   # CORR 77
+    angle_coeff @angle:n-c-ne harmonic 74.43 110.37   # SOURCE4 10 1.7492
+    angle_coeff @angle:n-c-o harmonic 75.83 122.03   # SOURCE3 221 2.3565
+    angle_coeff @angle:n-c-oh harmonic 76.22 113.63   # SOURCE4 5 1.1209
+    angle_coeff @angle:no-c-no harmonic 66.54 109.28   # SOURCE3 1
+    angle_coeff @angle:no-c-o harmonic 67.95 125.36   # SOURCE3 1
+    angle_coeff @angle:n-c-os harmonic 76.68 109.28   # SOURCE4 318 0.8749
+    angle_coeff @angle:n-c-s harmonic 65.73 123.88   # SOURCE3 5 1.2935
+    angle_coeff @angle:n-c-sh harmonic 65.61 112.61   # SOURCE4 8 1.2601
+    angle_coeff @angle:n-c-ss harmonic 66.85 110.42   # SOURCE4 59 1.5507
+    angle_coeff @angle:oh-c-oh harmonic 78.91 110.56   # SOURCE3 2 0.5498
+    angle_coeff @angle:oh-c-s harmonic 66.64 123.44   # SOURCE3 1 0.0000
+    angle_coeff @angle:o-c-o harmonic 78.17 130.38   # SOURCE4 429 1.0315
+    angle_coeff @angle:o-c-oh harmonic 77.38 122.88   # SOURCE3 33 2.1896
+    angle_coeff @angle:o-c-os harmonic 75.93 123.33   # SOURCE4 1708 1.0632
+    angle_coeff @angle:o-c-p2 harmonic 75.65 123.10   # SOURCE3 1
+    angle_coeff @angle:o-c-p3 harmonic 77.08 120.79   # SOURCE3 1
+    angle_coeff @angle:o-c-p5 harmonic 77.01 121.20   # SOURCE4 8 1.2117
+    angle_coeff @angle:o-c-pe harmonic 75.23 123.02   # SOURCE3 3 0.1404
+    angle_coeff @angle:o-c-pf harmonic 75.23 123.02   # SOURCE3 3 same_as_o-c-pe
+    angle_coeff @angle:o-c-px harmonic 76.75 119.10   # SOURCE3 1 0.0000
+    angle_coeff @angle:o-c-py harmonic 77.45 121.71   # SOURCE4 5 0.3133
+    angle_coeff @angle:o-c-s4 harmonic 61.24 121.15   # SOURCE3 1
+    angle_coeff @angle:o-c-s6 harmonic 61.67 119.45   # SOURCE3 1
+    angle_coeff @angle:o-c-s harmonic 68.21 120.44   # SOURCE3 2 0.0000
+    angle_coeff @angle:o-c-sh harmonic 64.19 121.41   # SOURCE3 4 1.4052
+    angle_coeff @angle:os-c-os harmonic 76.45 111.38   # SOURCE4 12 0.8309
+    angle_coeff @angle:o-c-ss harmonic 64.62 122.29   # SOURCE3 7 1.9240
+    angle_coeff @angle:os-c-s harmonic 65.82 125.03   # SOURCE4 18 0.9978
+    angle_coeff @angle:os-c-ss harmonic 66.30 113.63   # SOURCE4 5 0.7367
+    angle_coeff @angle:o-c-sx harmonic 60.75 121.15   # SOURCE3 5 3.6452
+    angle_coeff @angle:o-c-sy harmonic 61.88 119.32   # SOURCE3 5 2.4495
+    angle_coeff @angle:p2-c-p2 harmonic 94.44 113.75   # SOURCE3 1
+    angle_coeff @angle:p3-c-p3 harmonic 93.55 118.04   # SOURCE3 1 0.0000
+    angle_coeff @angle:p3-c-py harmonic 107.54 90.08   # SOURCE3 1 0.0000
+    angle_coeff @angle:p5-c-p5 harmonic 91.43 123.76   # SOURCE3 1
+    angle_coeff @angle:ca-cp-ca harmonic 67.11 118.33   # CORR 526
+    angle_coeff @angle:ca-cp-cp harmonic 64.09 121.13   # CORR 991
+    angle_coeff @angle:ca-cp-na harmonic 68.78 119.43   # SOURCE4 21 0.6591
+    angle_coeff @angle:ca-cp-nb harmonic 69.19 121.65   # SOURCE4 63 0.6564
+    angle_coeff @angle:cp-cp-cp harmonic 72.20 90.00   # SOURCE3 4 0.0000
+    angle_coeff @angle:cp-cp-cq harmonic 62.64 124.47   # CORR 10
+    angle_coeff @angle:cp-cp-nb harmonic 68.05 116.60   # SOURCE4 88 1.1887
+    angle_coeff @angle:pe-c-pe harmonic 93.89 113.77   # SOURCE3 1 0.0000
+    angle_coeff @angle:pf-c-pf harmonic 93.89 113.77   # SOURCE3 1 same_as_pe-c-pe
+    angle_coeff @angle:nb-cp-nb harmonic 71.31 125.72   # SOURCE4 5 0.6674
+    angle_coeff @angle:py-c-py harmonic 92.13 123.80   # SOURCE3 1 0.0000
+    angle_coeff @angle:ca-cq-ca harmonic 67.11 118.33   # CORR 526
+    angle_coeff @angle:ca-cq-cq harmonic 64.09 121.13   # CORR 991
+    angle_coeff @angle:ca-cq-nb harmonic 69.19 121.65   # SOURCE4 63 same as ca-cp-nb
+    angle_coeff @angle:cp-cq-cq harmonic 62.64 124.47   # CORR 10
+    angle_coeff @angle:cq-cq-cq harmonic 72.20 90.00   # SOURCE3 4 0.0000
+    angle_coeff @angle:cq-cq-nb harmonic 68.05 116.60   # SOURCE4 88 same as cp-cp-nb
+    angle_coeff @angle:s4-c-s4 harmonic 61.25 108.81   # SOURCE3 1
+    angle_coeff @angle:s6-c-s6 harmonic 59.39 115.75   # SOURCE3 1
+    angle_coeff @angle:sh-c-sh harmonic 62.47 115.33   # SOURCE3 1 0.0000
+    angle_coeff @angle:s-c-s harmonic 65.01 120.40   # SOURCE3 2 1.2766
+    angle_coeff @angle:s-c-sh harmonic 62.29 122.76   # SOURCE4 11 1.5734
+    angle_coeff @angle:s-c-ss harmonic 61.88 125.90   # SOURCE3 1 0.0000
+    angle_coeff @angle:ss-c-ss harmonic 63.79 113.00   # SOURCE3 1 0.0000
+    angle_coeff @angle:sx-c-sx harmonic 60.77 108.80   # SOURCE3 1 0.0000
+    angle_coeff @angle:sy-c-sy harmonic 59.54 115.78   # SOURCE3 1 0.0000
+    angle_coeff @angle:c2-cu-cx harmonic 58.56 148.21   # SOURCE4 6 1.8305
+    angle_coeff @angle:c-cu-cu harmonic 94.97 62.60   # SOURCE2 1 0.0000
+    angle_coeff @angle:cu-cu-cx harmonic 100.97 50.80   # SOURCE2 1 0.0000
+    angle_coeff @angle:cu-cu-ha harmonic 46.11 147.73   # SOURCE2 3 2.0950
+    angle_coeff @angle:cv-cv-cy harmonic 73.28 94.17   # SOURCE3 2 0.0000
+    angle_coeff @angle:cv-cv-ha harmonic 47.30 133.70   # SOURCE3 2 0.0000
+    angle_coeff @angle:cx-cv-cx harmonic 84.66 63.90   # SOURCE2 1 0.0000
+    angle_coeff @angle:cy-cv-ha harmonic 42.89 132.14   # SOURCE3 2 0.0000
+    angle_coeff @angle:c1-cx-cx harmonic 63.10 120.66   # SOURCE4 9 0.9067
+    angle_coeff @angle:c2-cx-cx harmonic 62.33 120.54   # SOURCE4 51 2.2377
+    angle_coeff @angle:c2-cx-h1 harmonic 46.63 115.78   # SOURCE4 8 0.2332
+    angle_coeff @angle:c2-cx-hc harmonic 46.77 115.10   # SOURCE4 12 0.7463
+    angle_coeff @angle:c2-cx-os harmonic 67.14 116.17   # SOURCE4 14 1.2782
+    angle_coeff @angle:c3-cx-c3 harmonic 63.00 114.48   # SOURCE4 46 1.9627
+    angle_coeff @angle:c3-cx-cx harmonic 61.82 120.06   # SOURCE4 448 2.1467
+    angle_coeff @angle:c3-cx-h1 harmonic 45.87 115.42   # SOURCE4 89 1.1096
+    angle_coeff @angle:c3-cx-hc harmonic 46.12 114.16   # SOURCE4 85 1.1118
+    angle_coeff @angle:c3-cx-n3 harmonic 64.31 118.50   # SOURCE4 17 2.4897
+    angle_coeff @angle:c3-cx-os harmonic 66.57 115.50   # SOURCE4 161 1.3016
+    angle_coeff @angle:ca-cx-cx harmonic 61.86 122.18   # SOURCE4 65 1.6898
+    angle_coeff @angle:ca-cx-h1 harmonic 46.81 114.57   # SOURCE4 7 0.6498
+    angle_coeff @angle:ca-cx-hc harmonic 47.05 113.41   # SOURCE4 18 0.7843
+    angle_coeff @angle:ca-cx-oh harmonic 69.25 112.93   # SOURCE3 1 0.0000
+    angle_coeff @angle:ca-cx-os harmonic 66.42 118.50   # SOURCE4 6 0.7514
+    angle_coeff @angle:c-cx-c3 harmonic 62.91 116.93   # SOURCE4 18 1.8253
+    angle_coeff @angle:cc-cx-cx harmonic 62.90 119.31   # CORR 39
+    angle_coeff @angle:cc-cx-hc harmonic 47.37 113.84   # SOURCE4 15 0.6682
+    angle_coeff @angle:c-cx-cx harmonic 62.96 117.96   # SOURCE4 147 1.8483
+    angle_coeff @angle:cd-cx-cx harmonic 62.90 119.31   # CORR 39
+    angle_coeff @angle:c-cx-h1 harmonic 46.27 117.25   # SOURCE4 24 0.7935
+    angle_coeff @angle:c-cx-hc harmonic 46.42 116.53   # SOURCE4 36 1.2830
+    angle_coeff @angle:cl-cx-cl harmonic 54.42 114.20   # SOURCE2 1 0.0000
+    angle_coeff @angle:cl-cx-cx harmonic 56.53 120.10   # SOURCE4 15 0.5917
+    angle_coeff @angle:cl-cx-h1 harmonic 40.37 111.43   # SOURCE3 1 0.0000
+    angle_coeff @angle:cl-cx-hc harmonic 39.60 115.80   # SOURCE2 1 0.0000
+    angle_coeff @angle:c-cx-os harmonic 67.25 115.59   # SOURCE4 36 0.8227
+    angle_coeff @angle:cu-cx-cu harmonic 91.53 54.60   # SOURCE2 1 0.0000
+    angle_coeff @angle:cu-cx-cx harmonic 88.72 58.50   # SOURCE4 7 0.1333
+    angle_coeff @angle:cu-cx-hc harmonic 45.49 118.09   # SOURCE4 7 1.0126
+    angle_coeff @angle:cx-cx-cx harmonic 87.90 60.00   # SOURCE4 681 0.6259
+    angle_coeff @angle:cx-cx-cy harmonic 67.54 100.53   # SOURCE3 4 0.0000
+    angle_coeff @angle:cx-cx-f harmonic 64.53 117.93   # SOURCE4 7 1.1613
+    angle_coeff @angle:cx-cx-h1 harmonic 45.45 119.66   # SOURCE3 12 0.4529
+    angle_coeff @angle:cx-cx-hc harmonic 45.79 117.92   # SOURCE3 92 1.1927
+    angle_coeff @angle:cx-cx-hx harmonic 45.47 119.62   # SOURCE4 9 0.1118
+    angle_coeff @angle:cx-cx-n3 harmonic 91.17 59.59   # SOURCE4 154 0.3104
+    angle_coeff @angle:cx-cx-na harmonic 62.94 125.85   # SOURCE4 16 2.0385
+    angle_coeff @angle:cx-cx-nh harmonic 92.03 59.15   # SOURCE4 116 0.6758
+    angle_coeff @angle:cx-cx-os harmonic 93.61 59.07   # SOURCE4 306 0.5253
+    angle_coeff @angle:cy-cx-hc harmonic 43.98 125.43   # SOURCE3 2 0.0000
+    angle_coeff @angle:f-cx-f harmonic 70.61 106.90   # SOURCE2 2 1.4000
+    angle_coeff @angle:f-cx-h1 harmonic 50.35 111.68   # SOURCE3 1 0.0000
+    angle_coeff @angle:f-cx-hc harmonic 50.22 112.30   # SOURCE2 1 0.0000
+    angle_coeff @angle:h1-cx-h1 harmonic 38.38 115.45   # SOURCE4 230 0.3302
+    angle_coeff @angle:h1-cx-n3 harmonic 47.97 116.43   # SOURCE4 173 1.4531
+    angle_coeff @angle:h1-cx-n harmonic 49.06 115.42   # SOURCE4 12 1.0443
+    angle_coeff @angle:h1-cx-na harmonic 49.96 108.67   # SOURCE4 8 1.6134
+    angle_coeff @angle:h1-cx-nh harmonic 48.50 116.32   # SOURCE4 151 1.0310
+    angle_coeff @angle:h1-cx-os harmonic 50.01 115.17   # SOURCE3 8 0.0226
+    angle_coeff @angle:h2-cx-h2 harmonic 37.87 119.43   # SOURCE3 1 0.0000
+    angle_coeff @angle:h2-cx-n2 harmonic 47.55 117.18   # SOURCE3 4 0.0000
+    angle_coeff @angle:hc-cx-hc harmonic 38.58 114.47   # SOURCE3 19 0.3295
+    angle_coeff @angle:hc-cx-os harmonic 50.25 114.10   # SOURCE2 1 0.0000
+    angle_coeff @angle:hx-cx-n4 harmonic 49.89 114.47   # SOURCE4 8 0.1059
+    angle_coeff @angle:n2-cx-n2 harmonic 102.06 50.16   # SOURCE3 1 0.0000
+    angle_coeff @angle:n-cx-oh harmonic 70.16 119.75   # SOURCE3 2 0.0000
+    angle_coeff @angle:n-cx-os harmonic 92.71 65.98   # SOURCE3 1 0.0000
+    angle_coeff @angle:oh-cx-oh harmonic 76.67 107.85   # SOURCE3 1 0.0000
+    angle_coeff @angle:oh-cx-os harmonic 71.64 118.12   # SOURCE3 4 1.3581
+    angle_coeff @angle:os-cx-os harmonic 70.90 115.84   # SOURCE4 7 2.0760
+    angle_coeff @angle:c2-cy-cy harmonic 66.57 100.40   # SOURCE2 1 0.0000
+    angle_coeff @angle:c3-cy-c3 harmonic 63.19 111.58   # SOURCE4 15 1.0060
+    angle_coeff @angle:c3-cy-cy harmonic 60.76 118.70   # SOURCE4 293 1.8510
+    angle_coeff @angle:c3-cy-h1 harmonic 46.16 111.77   # SOURCE4 119 0.4412
+    angle_coeff @angle:c3-cy-hc harmonic 46.21 111.55   # SOURCE3 5 0.6276
+    angle_coeff @angle:c3-cy-n3 harmonic 65.28 112.92   # SOURCE3 2 0.0000
+    angle_coeff @angle:c3-cy-n harmonic 68.32 104.05   # SOURCE4 122 0.5745
+    angle_coeff @angle:c3-cy-os harmonic 66.99 111.96   # SOURCE4 11 1.0668
+    angle_coeff @angle:c-cy-c3 harmonic 61.78 116.72   # SOURCE4 129 0.5236
+    angle_coeff @angle:cc-cy-cy harmonic 60.58 121.17   # CORR 19
+    angle_coeff @angle:c-cy-cy harmonic 71.81 84.99   # SOURCE4 263 0.6952
+    angle_coeff @angle:cd-cy-cy harmonic 60.58 121.17   # CORR 19
+    angle_coeff @angle:ce-cy-h2 harmonic 45.50 117.25   # SOURCE4 17 0.5351
+    angle_coeff @angle:ce-cy-n harmonic 74.69 88.02   # SOURCE4 14 0.1416
+    angle_coeff @angle:ce-cy-ss harmonic 58.47 121.33   # SOURCE4 13 0.1599
+    angle_coeff @angle:c-cy-h1 harmonic 45.89 113.10   # SOURCE4 71 0.7655
+    angle_coeff @angle:c-cy-hc harmonic 45.75 113.85   # SOURCE3 8 0.2067
+    angle_coeff @angle:cl-cy-cy harmonic 57.58 112.00   # SOURCE3 2 0.0000
+    angle_coeff @angle:cl-cy-h1 harmonic 40.98 106.59   # SOURCE3 1 0.0000
+    angle_coeff @angle:cl-cy-hc harmonic 39.62 114.00   # SOURCE2 1 0.0000
+    angle_coeff @angle:c-cy-n harmonic 64.32 117.39   # SOURCE4 70 1.0742
+    angle_coeff @angle:c-cy-os harmonic 66.27 114.42   # SOURCE4 6 1.2052
+    angle_coeff @angle:cv-cy-cy harmonic 71.46 86.67   # SOURCE4 6 1.1600
+    angle_coeff @angle:cv-cy-hc harmonic 46.06 114.47   # SOURCE4 7 0.4307
+    angle_coeff @angle:cx-cy-cy harmonic 66.08 101.23   # SOURCE3 4 0.0000
+    angle_coeff @angle:cx-cy-hc harmonic 45.25 118.30   # SOURCE2 3 5.7799
+    angle_coeff @angle:cy-cy-cy harmonic 70.16 87.61   # SOURCE3 32 1.5407
+    angle_coeff @angle:cy-cy-f harmonic 64.55 112.87   # SOURCE4 13 1.6772
+    angle_coeff @angle:cy-cy-h1 harmonic 44.87 114.84   # SOURCE3 20 2.5651
+    angle_coeff @angle:cy-cy-h2 harmonic 44.51 116.77   # SOURCE4 83 0.8683
+    angle_coeff @angle:cy-cy-hc harmonic 44.82 115.14   # SOURCE3 114 0.8364
+    angle_coeff @angle:cy-cy-n3 harmonic 73.47 87.58   # SOURCE3 4 0.6135
+    angle_coeff @angle:cy-cy-n harmonic 65.22 112.13   # SOURCE3 31 2.0700
+    angle_coeff @angle:cy-cy-na harmonic 63.12 119.70   # SOURCE4 9 0.3333
+    angle_coeff @angle:cy-cy-oh harmonic 66.00 114.19   # SOURCE3 4 0.0000
+    angle_coeff @angle:cy-cy-os harmonic 66.41 111.77   # SOURCE4 18 2.1334
+    angle_coeff @angle:cy-cy-s6 harmonic 58.93 117.46   # SOURCE4 7 1.2423
+    angle_coeff @angle:cy-cy-ss harmonic 58.83 118.18   # SOURCE4 55 0.9860
+    angle_coeff @angle:h1-cy-h1 harmonic 39.01 109.72   # SOURCE3 6 0.8087
+    angle_coeff @angle:h1-cy-n3 harmonic 48.21 113.36   # SOURCE3 6 1.4509
+    angle_coeff @angle:h1-cy-n harmonic 49.10 111.18   # SOURCE4 141 0.5848
+    angle_coeff @angle:h1-cy-oh harmonic 50.89 111.49   # SOURCE3 2 0.0000
+    angle_coeff @angle:h1-cy-os harmonic 50.53 110.94   # SOURCE3 8 0.6522
+    angle_coeff @angle:h1-cy-s6 harmonic 41.05 112.57   # SOURCE4 5 1.2943
+    angle_coeff @angle:h2-cy-n harmonic 48.42 114.44   # SOURCE4 88 0.7114
+    angle_coeff @angle:h2-cy-os harmonic 50.97 109.19   # SOURCE4 6 0.4162
+    angle_coeff @angle:h2-cy-s6 harmonic 42.11 106.85   # SOURCE4 6 0.3975
+    angle_coeff @angle:h2-cy-ss harmonic 41.64 109.73   # SOURCE4 92 0.7424
+    angle_coeff @angle:hc-cy-hc harmonic 39.24 109.04   # SOURCE3 28 0.5962
+    angle_coeff @angle:n-cy-os harmonic 71.62 107.50   # SOURCE4 9 2.3773
+    angle_coeff @angle:n-cy-s6 harmonic 65.24 103.45   # SOURCE4 6 0.7197
+    angle_coeff @angle:n-cy-ss harmonic 64.81 105.12   # SOURCE4 69 0.3987
+    angle_coeff @angle:nh-cz-nh harmonic 72.97 120.17   # SOURCE4 26 0.3964
+    angle_coeff @angle:br-n1-c1 harmonic 51.10 180.00   # HF/6-31G* 1
+    angle_coeff @angle:c1-n1-c1 harmonic 64.91 179.92   # HF/6-31G* 1
+    angle_coeff @angle:c1-n1-c2 harmonic 60.25 177.73   # HF/6-31G* 1
+    angle_coeff @angle:c1-n1-c3 harmonic 54.83 180.00   # HF/6-31G* 1
+    angle_coeff @angle:c1-n1-ca harmonic 56.97 179.99   # HF/6-31G* 1
+    angle_coeff @angle:c1-n1-cl harmonic 50.10 179.95   # HF/6-31G* 1
+    angle_coeff @angle:c1-n1-f harmonic 55.86 179.96   # HF/6-31G* 1
+    angle_coeff @angle:c1-n1-hn harmonic 45.62 179.98   # HF/6-31G* 1
+    angle_coeff @angle:c1-n1-i harmonic 46.23 179.95   # HF/6-31G* 1
+    angle_coeff @angle:c1-n1-n1 harmonic 66.89 180.00   # HF/6-31G* 1
+    angle_coeff @angle:c1-n1-n2 harmonic 65.70 171.56   # HF/6-31G* 1
+    angle_coeff @angle:c1-n1-n3 harmonic 60.69 175.59   # HF/6-31G* 1
+    angle_coeff @angle:c1-n1-n4 harmonic 59.68 179.69   # HF/6-31G* 1
+    angle_coeff @angle:c1-n1-na harmonic 59.95 180.00   # HF/6-31G* 1
+    angle_coeff @angle:c1-n1-nh harmonic 60.88 176.35   # HF/6-31G* 1
+    angle_coeff @angle:c1-n1-o harmonic 62.62 179.95   # HF/6-31G* 1
+    angle_coeff @angle:c1-n1-oh harmonic 62.88 174.31   # HF/6-31G* 1
+    angle_coeff @angle:c1-n1-os harmonic 62.15 176.61   # HF/6-31G* 1
+    angle_coeff @angle:c1-n1-p2 harmonic 68.11 172.83   # HF/6-31G* 1
+    angle_coeff @angle:c1-n1-p3 harmonic 68.68 173.51   # HF/6-31G* 1
+    angle_coeff @angle:c1-n1-p4 harmonic 67.87 173.64   # HF/6-31G* 1
+    angle_coeff @angle:c1-n1-p5 harmonic 71.49 177.28   # HF/6-31G* 1
+    angle_coeff @angle:c1-n1-s2 harmonic 60.33 178.11   # HF/6-31G* 1
+    angle_coeff @angle:c1-n1-s4 harmonic 55.20 169.60   # HF/6-31G* 1
+    angle_coeff @angle:c1-n1-s harmonic 53.31 179.99   # HF/6-31G* 1
+    angle_coeff @angle:c1-n1-s6 harmonic 61.81 175.92   # HF/6-31G* 1
+    angle_coeff @angle:c1-n1-sh harmonic 55.72 174.25   # HF/6-31G* 1
+    angle_coeff @angle:c1-n1-ss harmonic 55.44 176.06   # HF/6-31G* 1
+    angle_coeff @angle:c2-n1-n1 harmonic 61.58 180.00   # HF/6-31G* 1
+    angle_coeff @angle:c2-n1-o harmonic 73.09 116.94   # SOURCE3 2 0.0060
+    angle_coeff @angle:c2-n1-s harmonic 64.71 118.00   # SOURCE3 2 0.0121
+    angle_coeff @angle:c3-n1-n1 harmonic 56.30 180.00   # HF/6-31G* 1
+    angle_coeff @angle:ca-n1-n1 harmonic 58.54 180.00   # HF/6-31G* 1
+    angle_coeff @angle:ce-n1-o harmonic 71.28 122.40   # CORR 2
+    angle_coeff @angle:ce-n1-s harmonic 64.84 117.34   # CORR 2
+    angle_coeff @angle:cf-n1-o harmonic 71.28 122.40   # CORR 2
+    angle_coeff @angle:cf-n1-s harmonic 64.84 117.34   # CORR 2
+    angle_coeff @angle:cl-n1-n1 harmonic 51.37 179.94   # HF/6-31G* 1
+    angle_coeff @angle:f-n1-n1 harmonic 57.39 179.93   # HF/6-31G* 1
+    angle_coeff @angle:hn-n1-n1 harmonic 47.14 179.91   # HF/6-31G* 1
+    angle_coeff @angle:i-n1-n1 harmonic 47.26 179.94   # HF/6-31G* 1
+    angle_coeff @angle:n1-n1-n1 harmonic 68.97 179.97   # HF/6-31G* 1
+    angle_coeff @angle:n1-n1-n2 harmonic 67.65 171.57   # HF/6-31G* 1
+    angle_coeff @angle:n1-n1-n3 harmonic 62.49 175.09   # HF/6-31G* 1
+    angle_coeff @angle:n1-n1-n4 harmonic 61.31 179.91   # HF/6-31G* 1
+    angle_coeff @angle:n1-n1-na harmonic 61.63 179.97   # HF/6-31G* 1
+    angle_coeff @angle:n1-n1-nh harmonic 62.66 176.00   # HF/6-31G* 1
+    angle_coeff @angle:n1-n1-o harmonic 64.43 179.94   # HF/6-31G* 1
+    angle_coeff @angle:n1-n1-oh harmonic 64.78 173.77   # HF/6-31G* 1
+    angle_coeff @angle:n1-n1-os harmonic 64.01 176.12   # HF/6-31G* 1
+    angle_coeff @angle:n1-n1-p2 harmonic 69.42 174.71   # HF/6-31G* 1
+    angle_coeff @angle:n1-n1-p3 harmonic 70.24 174.27   # HF/6-31G* 1
+    angle_coeff @angle:n1-n1-s harmonic 54.64 180.00   # SOURCE3 1 0.0000
+    angle_coeff @angle:n1-n1-sh harmonic 57.01 175.07   # HF/6-31G* 1
+    angle_coeff @angle:n1-n1-ss harmonic 56.92 175.61   # HF/6-31G* 1
+    angle_coeff @angle:o-n1-p2 harmonic 84.67 116.05   # SOURCE3 1 0.0000
+    angle_coeff @angle:p2-n1-s harmonic 80.34 119.93   # SOURCE3 1 0.0000
+    angle_coeff @angle:br-n2-br harmonic 63.89 106.60   # SOURCE3 1
+    angle_coeff @angle:br-n2-c2 harmonic 59.13 112.40   # SOURCE3 1 0.0000
+    angle_coeff @angle:br-n2-n2 harmonic 61.08 110.42   # SOURCE3 1 0.0000
+    angle_coeff @angle:br-n2-o harmonic 60.10 114.47   # SOURCE3 1 0.0000
+    angle_coeff @angle:br-n2-p2 harmonic 80.05 111.03   # SOURCE3 1 0.0000
+    angle_coeff @angle:br-n2-s harmonic 62.40 115.78   # SOURCE3 1 0.0000
+    angle_coeff @angle:c1-n2-c1 harmonic 74.41 121.10   # SOURCE3 1
+    angle_coeff @angle:c1-n2-c3 harmonic 58.67 151.88   # SOURCE3 4 15.8282
+    angle_coeff @angle:c1-n2-cl harmonic 55.36 118.80   # SOURCE2 1 0.0000
+    angle_coeff @angle:c1-n2-hn harmonic 51.47 126.50   # SOURCE2 3 7.6267
+    angle_coeff @angle:c1-n2-n2 harmonic 76.75 113.40   # SOURCE3 1
+    angle_coeff @angle:c1-n2-o harmonic 79.20 113.59   # SOURCE3 1
+    angle_coeff @angle:c1-n2-p2 harmonic 84.76 119.57   # SOURCE3 1
+    angle_coeff @angle:c1-n2-s harmonic 69.80 117.67   # SOURCE3 1
+    angle_coeff @angle:c2-n2-c2 harmonic 70.76 118.18   # SOURCE3 1
+    angle_coeff @angle:c2-n2-c3 harmonic 66.13 115.30   # SOURCE3 8 4.2940
+    angle_coeff @angle:c2-n2-ca harmonic 69.83 119.94   # SOURCE3 1
+    angle_coeff @angle:c2-n2-cl harmonic 56.69 112.64   # SOURCE3 1 0.0000
+    angle_coeff @angle:c2-n2-f harmonic 68.30 108.14   # SOURCE3 1 0.0000
+    angle_coeff @angle:c2-n2-hn harmonic 52.63 110.33   # SOURCE3 9 0.6498
+    angle_coeff @angle:c2-n2-i harmonic 51.86 114.74   # SOURCE3 2 0.0139
+    angle_coeff @angle:c2-n2-n1 harmonic 75.45 115.09   # HF/6-31G* 1
+    angle_coeff @angle:c2-n2-n2 harmonic 77.94 103.59   # SOURCE3 2 0.0000
+    angle_coeff @angle:c2-n2-n3 harmonic 71.34 118.14   # SOURCE3 1
+    angle_coeff @angle:c2-n2-n4 harmonic 62.39 112.22   # SOURCE3 3 0.0406
+    angle_coeff @angle:c2-n2-n harmonic 70.16 117.98   # SOURCE4 11 0.9019
+    angle_coeff @angle:c2-n2-na harmonic 70.35 117.58   # SOURCE3 8 1.6671
+    angle_coeff @angle:c2-n2-nh harmonic 70.71 117.61   # SOURCE3 6 3.2642
+    angle_coeff @angle:c2-n2-no harmonic 64.22 111.54   # SOURCE3 1 0.0000
+    angle_coeff @angle:c2-n2-o harmonic 75.47 116.94   # SOURCE3 1
+    angle_coeff @angle:c2-n2-oh harmonic 72.08 110.89   # SOURCE4 22 1.2709
+    angle_coeff @angle:c2-n2-os harmonic 71.83 110.51   # SOURCE4 13 0.7888
+    angle_coeff @angle:c2-n2-p2 harmonic 85.03 116.00   # SOURCE3 1
+    angle_coeff @angle:c2-n2-p3 harmonic 77.54 119.30   # SOURCE3 3 2.8489
+    angle_coeff @angle:c2-n2-p4 harmonic 79.28 118.77   # SOURCE3 1
+    angle_coeff @angle:c2-n2-s4 harmonic 68.12 112.29   # SOURCE3 1
+    angle_coeff @angle:c2-n2-s6 harmonic 68.85 116.24   # SOURCE3 1
+    angle_coeff @angle:c2-n2-s harmonic 68.67 118.00   # SOURCE3 1
+    angle_coeff @angle:c2-n2-sh harmonic 63.09 115.48   # SOURCE3 1 0.0000
+    angle_coeff @angle:c2-n2-ss harmonic 64.97 118.04   # SOURCE3 4 2.2804
+    angle_coeff @angle:c3-n2-c3 harmonic 63.76 110.70   # SOURCE3 1
+    angle_coeff @angle:c3-n2-ca harmonic 65.97 114.95   # SOURCE4 5 0.9744
+    angle_coeff @angle:c3-n2-ce harmonic 65.37 118.53   # CORR 123
+    angle_coeff @angle:c3-n2-cf harmonic 65.37 118.53   # CORR 123
+    angle_coeff @angle:c3-n2-hn harmonic 45.18 118.40   # SOURCE3 1
+    angle_coeff @angle:c3-n2-n1 harmonic 68.64 116.20   # SOURCE4 12 0.5407
+    angle_coeff @angle:c3-n2-n2 harmonic 69.29 111.18   # SOURCE3 7 0.4349
+    angle_coeff @angle:c3-n2-nh harmonic 68.08 109.99   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-n2-o harmonic 70.29 112.40   # SOURCE2 1 0.0000
+    angle_coeff @angle:c3-n2-p2 harmonic 82.11 114.21   # SOURCE3 2 2.2772
+    angle_coeff @angle:c3-n2-s6 harmonic 66.28 113.84   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-n2-s harmonic 65.70 116.72   # SOURCE3 1 0.0000
+    angle_coeff @angle:ca-n2-ca harmonic 71.79 112.20   # SOURCE3 1
+    angle_coeff @angle:ca-n2-hn harmonic 50.01 120.00   # SOURCE3 1
+    angle_coeff @angle:ca-n2-n2 harmonic 74.00 113.53   # SOURCE3 1
+    angle_coeff @angle:ca-n2-o harmonic 75.26 116.00   # SOURCE2 1 0.0000
+    angle_coeff @angle:ca-n2-p2 harmonic 84.03 118.11   # SOURCE3 1
+    angle_coeff @angle:ca-n2-s harmonic 67.84 120.11   # SOURCE3 1
+    angle_coeff @angle:c-n2-c2 harmonic 66.22 120.97   # SOURCE3 1
+    angle_coeff @angle:c-n2-c harmonic 62.71 123.80   # SOURCE3 1
+    angle_coeff @angle:c-n2-ca harmonic 66.05 120.50   # SOURCE3 1
+    angle_coeff @angle:cc-n2-cl harmonic 55.90 115.79   # CORR 2
+    angle_coeff @angle:cc-n2-hn harmonic 52.42 110.72   # CORR 20
+    angle_coeff @angle:cc-n2-na harmonic 73.01 108.92   # SOURCE4 9 1.6245
+    angle_coeff @angle:cc-n2-nh harmonic 70.37 118.47   # SOURCE4 6 1.7995
+    angle_coeff @angle:cd-n2-cl harmonic 55.90 115.79   # CORR 2
+    angle_coeff @angle:cd-n2-hn harmonic 52.42 110.72   # CORR 20
+    angle_coeff @angle:ce-n2-hn harmonic 52.74 111.05   # CORR 69
+    angle_coeff @angle:ce-n2-n harmonic 70.35 118.04   # CORR 101
+    angle_coeff @angle:ce-n2-nh harmonic 70.64 118.57   # CORR 54
+    angle_coeff @angle:ce-n2-o harmonic 77.37 112.16   # SOURCE3 1
+    angle_coeff @angle:ce-n2-oh harmonic 71.48 113.38   # CORR 37
+    angle_coeff @angle:ce-n2-os harmonic 71.23 112.97   # CORR 40
+    angle_coeff @angle:ce-n2-s harmonic 69.30 116.28   # SOURCE3 1
+    angle_coeff @angle:cf-n2-hn harmonic 52.74 111.05   # CORR 69
+    angle_coeff @angle:cf-n2-n harmonic 70.35 118.04   # CORR 101
+    angle_coeff @angle:cf-n2-nh harmonic 70.64 118.57   # CORR 54
+    angle_coeff @angle:cf-n2-o harmonic 77.37 112.16   # SOURCE3 1 same_as_ce-n2-o
+    angle_coeff @angle:cf-n2-oh harmonic 71.48 113.38   # CORR 37
+    angle_coeff @angle:cf-n2-os harmonic 71.23 112.97   # CORR 40
+    angle_coeff @angle:cf-n2-s harmonic 69.30 116.28   # SOURCE3 1 same_as_ce-n2-s
+    angle_coeff @angle:cl-n2-n1 harmonic 59.29 108.70   # SOURCE2 1 0.0000
+    angle_coeff @angle:cl-n2-n2 harmonic 58.70 110.47   # SOURCE3 1 0.0000
+    angle_coeff @angle:cl-n2-o harmonic 58.23 114.03   # SOURCE3 1
+    angle_coeff @angle:cl-n2-p2 harmonic 73.98 112.98   # SOURCE3 1 0.0000
+    angle_coeff @angle:cl-n2-s harmonic 58.50 115.77   # SOURCE3 1 0.0000
+    angle_coeff @angle:cx-n2-n2 harmonic 90.46 64.92   # SOURCE3 2 0.0000
+    angle_coeff @angle:f-n2-n2 harmonic 68.29 114.60   # SOURCE2 1 0.0000
+    angle_coeff @angle:f-n2-o harmonic 71.17 110.10   # SOURCE2 1 0.0000
+    angle_coeff @angle:f-n2-p2 harmonic 84.30 107.10   # SOURCE3 1 0.0000
+    angle_coeff @angle:f-n2-s harmonic 67.14 110.73   # SOURCE3 1 0.0000
+    angle_coeff @angle:hn-n2-hn harmonic 38.61 120.00   # SOURCE3 1
+    angle_coeff @angle:hn-n2-n1 harmonic 55.33 114.10   # SOURCE2 1 0.0000
+    angle_coeff @angle:hn-n2-n2 harmonic 55.84 105.01   # SOURCE3 19 1.5183
+    angle_coeff @angle:hn-n2-ne harmonic 54.69 108.56   # SOURCE3 29 5.5708
+    angle_coeff @angle:hn-n2-nf harmonic 54.69 108.56   # SOURCE3 29 same_as_hn-n2-ne
+    angle_coeff @angle:hn-n2-o harmonic 57.61 107.37   # SOURCE3 1 0.0000
+    angle_coeff @angle:hn-n2-p2 harmonic 58.61 112.09   # SOURCE3 18 4.0663
+    angle_coeff @angle:hn-n2-p4 harmonic 54.50 111.33   # SOURCE3 1 0.0000
+    angle_coeff @angle:hn-n2-p5 harmonic 56.32 122.34   # SOURCE3 1 0.0000
+    angle_coeff @angle:hn-n2-pe harmonic 61.28 111.41   # SOURCE3 20 4.9895
+    angle_coeff @angle:hn-n2-pf harmonic 61.28 111.41   # SOURCE3 20 same_as_hn-n2-pe
+    angle_coeff @angle:hn-n2-s2 harmonic 48.34 115.80   # SOURCE2 1 0.0000
+    angle_coeff @angle:hn-n2-s4 harmonic 46.34 111.21   # SOURCE3 1 0.0000
+    angle_coeff @angle:hn-n2-s harmonic 49.11 108.17   # SOURCE3 1 0.0000
+    angle_coeff @angle:hn-n2-s6 harmonic 47.82 112.59   # SOURCE3 2 0.0000
+    angle_coeff @angle:i-n2-n2 harmonic 53.71 111.79   # SOURCE3 1 0.0000
+    angle_coeff @angle:i-n2-o harmonic 52.33 116.82   # SOURCE3 1 0.0000
+    angle_coeff @angle:i-n2-p2 harmonic 72.31 113.26   # SOURCE3 1 0.0000
+    angle_coeff @angle:i-n2-s harmonic 56.35 116.85   # SOURCE3 1 0.0000
+    angle_coeff @angle:n1-n2-n1 harmonic 80.82 112.00   # HF/6-31G* 1
+    angle_coeff @angle:n2-n2-n1 harmonic 62.28 180.00   # dac_for_azides 0
+    angle_coeff @angle:n2-n2-n2 harmonic 78.20 109.49   # SOURCE3 2 0.0000
+    angle_coeff @angle:n2-n2-n3 harmonic 76.59 108.88   # SOURCE3 1
+    angle_coeff @angle:n2-n2-n4 harmonic 65.78 106.45   # SOURCE3 1 0.0000
+    angle_coeff @angle:n2-n2-na harmonic 74.18 112.23   # SOURCE3 1
+    angle_coeff @angle:n2-n2-nh harmonic 74.76 111.70   # SOURCE3 5 0.3475
+    angle_coeff @angle:n2-n2-no harmonic 67.68 105.97   # SOURCE3 1 0.0000
+    angle_coeff @angle:n2-n2-o harmonic 80.17 110.43   # SOURCE3 1
+    angle_coeff @angle:n2-n2-oh harmonic 74.02 111.51   # SOURCE3 1 0.0000
+    angle_coeff @angle:n2-n2-os harmonic 74.69 108.38   # SOURCE3 1 0.0000
+    angle_coeff @angle:n2-n2-p2 harmonic 90.07 109.15   # SOURCE3 1
+    angle_coeff @angle:n2-n2-p3 harmonic 81.73 113.05   # SOURCE3 1 0.0000
+    angle_coeff @angle:n2-n2-p4 harmonic 81.37 118.77   # SOURCE3 1
+    angle_coeff @angle:n2-n2-p5 harmonic 89.80 110.46   # SOURCE3 1
+    angle_coeff @angle:n2-n2-s4 harmonic 71.60 107.30   # SOURCE3 1
+    angle_coeff @angle:n2-n2-s6 harmonic 72.35 111.25   # SOURCE3 1
+    angle_coeff @angle:n2-n2-s harmonic 71.24 115.91   # SOURCE3 1
+    angle_coeff @angle:n2-n2-sh harmonic 66.00 111.10   # SOURCE3 1 0.0000
+    angle_coeff @angle:n2-n2-ss harmonic 68.46 112.14   # SOURCE3 1 0.0000
+    angle_coeff @angle:n3-n2-n3 harmonic 72.95 115.07   # SOURCE3 1
+    angle_coeff @angle:n3-n2-o harmonic 76.86 114.00   # SOURCE2 1 0.0000
+    angle_coeff @angle:n3-n2-p2 harmonic 86.69 115.34   # SOURCE3 1
+    angle_coeff @angle:n3-n2-s harmonic 69.96 117.13   # SOURCE3 1
+    angle_coeff @angle:n4-n2-n4 harmonic 59.97 106.70   # SOURCE3 1
+    angle_coeff @angle:n4-n2-o harmonic 64.86 112.20   # SOURCE3 1 0.0000
+    angle_coeff @angle:n4-n2-p2 harmonic 79.54 113.07   # SOURCE3 1 0.0000
+    angle_coeff @angle:n4-n2-s harmonic 62.44 118.50   # SOURCE3 1 0.0000
+    angle_coeff @angle:na-n2-na harmonic 73.47 107.00   # SOURCE3 1
+    angle_coeff @angle:na-n2-o harmonic 75.74 113.09   # SOURCE3 1 0.0000
+    angle_coeff @angle:na-n2-p2 harmonic 84.58 119.16   # SOURCE3 1 0.0000
+    angle_coeff @angle:na-n2-s harmonic 68.94 118.26   # SOURCE3 1 0.0000
+    angle_coeff @angle:ne-n2-nh harmonic 74.13 113.09   # CORR 12
+    angle_coeff @angle:ne-n2-o harmonic 79.97 110.31   # SOURCE3 1
+    angle_coeff @angle:ne-n2-s harmonic 71.04 116.22   # SOURCE3 1
+    angle_coeff @angle:nf-n2-nh harmonic 74.13 113.09   # CORR 12
+    angle_coeff @angle:nf-n2-o harmonic 79.97 110.31   # SOURCE3 1 same_as_ne-n2-o
+    angle_coeff @angle:nf-n2-s harmonic 71.04 116.22   # SOURCE3 1 same_as_ne-n2-s
+    angle_coeff @angle:nh-n2-nh harmonic 69.67 121.20   # SOURCE3 1
+    angle_coeff @angle:nh-n2-o harmonic 76.02 113.60   # SOURCE4 13 1.0945
+    angle_coeff @angle:nh-n2-p2 harmonic 84.93 118.83   # SOURCE3 2 0.1024
+    angle_coeff @angle:nh-n2-s harmonic 69.56 116.90   # SOURCE3 2 0.2276
+    angle_coeff @angle:n-n2-n2 harmonic 75.48 108.18   # SOURCE4 8 0.3496
+    angle_coeff @angle:n-n2-o harmonic 74.99 115.10   # SOURCE4 31 0.2796
+    angle_coeff @angle:no-n2-no harmonic 62.81 103.70   # SOURCE3 1
+    angle_coeff @angle:no-n2-o harmonic 70.40 100.76   # SOURCE3 1 0.0000
+    angle_coeff @angle:no-n2-p2 harmonic 81.32 111.95   # SOURCE3 1 0.0000
+    angle_coeff @angle:n-n2-p2 harmonic 85.20 117.30   # SOURCE3 1 0.0000
+    angle_coeff @angle:n-n2-s harmonic 69.64 115.74   # SOURCE3 1 0.0000
+    angle_coeff @angle:oh-n2-oh harmonic 74.84 101.70   # SOURCE3 1
+    angle_coeff @angle:oh-n2-p2 harmonic 86.05 115.11   # SOURCE3 1 0.0000
+    angle_coeff @angle:oh-n2-s harmonic 69.52 116.08   # SOURCE3 1 0.0000
+    angle_coeff @angle:o-n2-o harmonic 81.02 115.37   # SOURCE3 1
+    angle_coeff @angle:o-n2-oh harmonic 75.56 112.15   # SOURCE2 2 1.4500
+    angle_coeff @angle:o-n2-os harmonic 75.73 110.35   # SOURCE3 2 0.0042
+    angle_coeff @angle:o-n2-p2 harmonic 88.65 116.08   # SOURCE3 1
+    angle_coeff @angle:o-n2-p3 harmonic 82.37 113.43   # SOURCE3 1 0.0000
+    angle_coeff @angle:o-n2-p4 harmonic 85.23 110.61   # SOURCE3 1
+    angle_coeff @angle:o-n2-p5 harmonic 91.73 109.11   # SOURCE3 1
+    angle_coeff @angle:o-n2-pe harmonic 85.18 134.56   # SOURCE3 1
+    angle_coeff @angle:o-n2-pf harmonic 85.18 134.56   # SOURCE3 1 same_as_o-n2-pe
+    angle_coeff @angle:o-n2-s4 harmonic 72.12 108.91   # SOURCE3 1
+    angle_coeff @angle:o-n2-s6 harmonic 73.56 111.34   # SOURCE3 1
+    angle_coeff @angle:o-n2-s harmonic 72.09 117.18   # SOURCE3 1
+    angle_coeff @angle:o-n2-sh harmonic 65.55 114.98   # SOURCE3 1 0.0000
+    angle_coeff @angle:os-n2-os harmonic 71.25 110.29   # SOURCE3 1
+    angle_coeff @angle:os-n2-p2 harmonic 87.70 110.20   # SOURCE3 1 0.0000
+    angle_coeff @angle:o-n2-ss harmonic 68.39 115.34   # SOURCE3 1 0.0000
+    angle_coeff @angle:os-n2-s harmonic 70.47 112.23   # SOURCE3 1 0.0000
+    angle_coeff @angle:p2-n2-p2 harmonic 107.12 116.80   # SOURCE3 1
+    angle_coeff @angle:p2-n2-p3 harmonic 98.43 124.48   # SOURCE3 1 0.0000
+    angle_coeff @angle:p2-n2-p4 harmonic 98.27 128.37   # SOURCE3 1
+    angle_coeff @angle:p2-n2-p5 harmonic 104.38 123.47   # SOURCE3 1
+    angle_coeff @angle:p2-n2-s4 harmonic 86.26 112.10   # SOURCE3 1
+    angle_coeff @angle:p2-n2-s6 harmonic 86.44 115.70   # SOURCE3 1
+    angle_coeff @angle:p2-n2-s harmonic 85.91 117.84   # SOURCE3 1
+    angle_coeff @angle:p2-n2-sh harmonic 80.45 118.45   # SOURCE3 1 0.0000
+    angle_coeff @angle:p2-n2-ss harmonic 82.01 120.43   # SOURCE3 1 0.0000
+    angle_coeff @angle:p3-n2-p3 harmonic 96.00 120.40   # SOURCE3 1
+    angle_coeff @angle:p3-n2-s harmonic 80.08 120.86   # SOURCE3 1 0.0000
+    angle_coeff @angle:p4-n2-s harmonic 77.83 131.84   # SOURCE3 1
+    angle_coeff @angle:p5-n2-p5 harmonic 105.81 120.60   # SOURCE3 1
+    angle_coeff @angle:p5-n2-s harmonic 85.34 119.89   # SOURCE3 1
+    angle_coeff @angle:pe-n2-s harmonic 88.59 115.73   # SOURCE3 1
+    angle_coeff @angle:pf-n2-s harmonic 88.59 115.73   # SOURCE3 1 same_as_pe-n2-s
+    angle_coeff @angle:s4-n2-s4 harmonic 66.00 119.18   # SOURCE3 1
+    angle_coeff @angle:s4-n2-s6 harmonic 67.18 119.18   # SOURCE3 1
+    angle_coeff @angle:s6-n2-s6 harmonic 68.49 119.18   # SOURCE3 1
+    angle_coeff @angle:sh-n2-sh harmonic 59.95 123.93   # SOURCE3 1
+    angle_coeff @angle:sh-n2-ss harmonic 61.33 123.93   # SOURCE3 1
+    angle_coeff @angle:s-n2-s harmonic 68.47 120.88   # SOURCE3 1
+    angle_coeff @angle:s-n2-s4 harmonic 69.20 113.00   # SOURCE3 1
+    angle_coeff @angle:s-n2-s6 harmonic 68.60 119.61   # SOURCE3 1
+    angle_coeff @angle:s-n2-sh harmonic 63.58 122.05   # SOURCE3 1 0.0000
+    angle_coeff @angle:s-n2-ss harmonic 66.58 118.19   # SOURCE3 1 0.0000
+    angle_coeff @angle:ss-n2-ss harmonic 62.92 123.93   # SOURCE3 1
+    angle_coeff @angle:br-n3-br harmonic 66.54 107.15   # SOURCE3 1 0.0000
+    angle_coeff @angle:br-n3-c3 harmonic 62.70 106.93   # SOURCE3 2 0.0000
+    angle_coeff @angle:c1-n3-c1 harmonic 64.09 123.34   # SOURCE3 1
+    angle_coeff @angle:c1-n3-f harmonic 68.22 104.70   # SOURCE2 1 0.0000
+    angle_coeff @angle:c1-n3-hn harmonic 47.74 118.31   # SOURCE3 1
+    angle_coeff @angle:c1-n3-o harmonic 70.01 116.63   # SOURCE3 1
+    angle_coeff @angle:c2-n3-c2 harmonic 66.22 124.68   # SOURCE3 1
+    angle_coeff @angle:c2-n3-hn harmonic 49.11 119.38   # SOURCE3 1
+    angle_coeff @angle:c3-n3-c3 harmonic 64.01 110.90   # SOURCE3 40 2.3048
+    angle_coeff @angle:c3-n3-cl harmonic 57.82 107.23   # SOURCE3 3 0.3673
+    angle_coeff @angle:c3-n3-cx harmonic 62.45 116.32   # SOURCE4 24 0.5119
+    angle_coeff @angle:c3-n3-cy harmonic 61.69 118.26   # SOURCE4 14 0.8788
+    angle_coeff @angle:c3-n3-f harmonic 66.81 103.13   # SOURCE3 2 0.0000
+    angle_coeff @angle:c3-n3-hn harmonic 47.13 109.92   # SOURCE3 120 2.2590
+    angle_coeff @angle:c3-n3-i harmonic 56.98 108.48   # SOURCE3 2 0.0000
+    angle_coeff @angle:c3-n3-n2 harmonic 66.23 118.75   # SOURCE2 2 2.6500
+    angle_coeff @angle:c3-n3-n3 harmonic 66.76 108.15   # SOURCE3 15 1.3999
+    angle_coeff @angle:c3-n3-n4 harmonic 67.18 109.65   # SOURCE3 3 0.1146
+    angle_coeff @angle:c3-n3-n harmonic 66.67 111.75   # SOURCE4 50 1.6777
+    angle_coeff @angle:c3-n3-nh harmonic 66.37 111.89   # SOURCE4 21 1.3006
+    angle_coeff @angle:c3-n3-no harmonic 66.02 111.27   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-n3-o harmonic 68.68 113.31   # SOURCE3 5 8.9081
+    angle_coeff @angle:c3-n3-oh harmonic 69.07 106.14   # SOURCE4 14 1.1040
+    angle_coeff @angle:c3-n3-os harmonic 68.48 104.95   # SOURCE4 9 0.9687
+    angle_coeff @angle:c3-n3-p3 harmonic 75.79 121.93   # SOURCE3 3 5.6009
+    angle_coeff @angle:c3-n3-p5 harmonic 78.53 119.81   # SOURCE4 58 1.8367
+    angle_coeff @angle:c3-n3-s4 harmonic 61.45 112.91   # SOURCE3 3 0.8983
+    angle_coeff @angle:c3-n3-s6 harmonic 63.67 116.57   # SOURCE4 73 1.8772
+    angle_coeff @angle:c3-n3-s harmonic 61.46 110.02   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-n3-sh harmonic 62.06 112.70   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-n3-ss harmonic 61.59 116.01   # SOURCE3 3 1.1944
+    angle_coeff @angle:c3-n3-sy harmonic 62.43 115.27   # SOURCE4 108 1.7647
+    angle_coeff @angle:cl-n3-cl harmonic 53.49 108.28   # SOURCE3 1 0.0000
+    angle_coeff @angle:cl-n3-hn harmonic 39.61 104.39   # SOURCE3 2 0.0000
+    angle_coeff @angle:cl-n3-n3 harmonic 59.29 107.65   # SOURCE3 1 0.0000
+    angle_coeff @angle:cx-n3-cx harmonic 86.39 60.71   # SOURCE4 57 0.2359
+    angle_coeff @angle:cx-n3-hn harmonic 47.15 109.57   # SOURCE4 26 0.7439
+    angle_coeff @angle:cx-n3-p5 harmonic 78.66 119.32   # SOURCE4 71 1.1948
+    angle_coeff @angle:cx-n3-py harmonic 76.73 121.75   # SOURCE4 10 1.0295
+    angle_coeff @angle:cy-n3-cy harmonic 70.04 90.87   # SOURCE4 10 0.5777
+    angle_coeff @angle:cy-n3-hn harmonic 46.25 112.12   # SOURCE4 9 1.9058
+    angle_coeff @angle:f-n3-f harmonic 67.71 102.22   # SOURCE2 4 0.7562
+    angle_coeff @angle:f-n3-hn harmonic 50.78 99.80   # SOURCE2 1 0.0000
+    angle_coeff @angle:hn-n3-hn harmonic 41.30 107.13   # SOURCE3 44 1.9687
+    angle_coeff @angle:hn-n3-i harmonic 35.43 109.98   # SOURCE3 2 0.0000
+    angle_coeff @angle:hn-n3-n1 harmonic 52.05 110.17   # HF/6-31G* 1
+    angle_coeff @angle:hn-n3-n2 harmonic 51.40 115.94   # SOURCE3 1
+    angle_coeff @angle:hn-n3-n3 harmonic 50.16 103.98   # SOURCE3 18 1.8593
+    angle_coeff @angle:hn-n3-n4 harmonic 50.87 106.40   # SOURCE3 5 0.5863
+    angle_coeff @angle:hn-n3-n harmonic 51.02 106.57   # SOURCE3 6 1.0767
+    angle_coeff @angle:hn-n3-na harmonic 50.32 107.89   # SOURCE3 1
+    angle_coeff @angle:hn-n3-nh harmonic 50.44 107.39   # SOURCE3 11 1.6294
+    angle_coeff @angle:hn-n3-no harmonic 50.25 104.78   # SOURCE3 3 1.1126
+    angle_coeff @angle:hn-n3-o harmonic 53.14 113.32   # SOURCE3 3 4.3945
+    angle_coeff @angle:hn-n3-oh harmonic 53.08 101.11   # SOURCE3 4 0.9921
+    angle_coeff @angle:hn-n3-os harmonic 51.67 100.92   # SOURCE3 6 0.7295
+    angle_coeff @angle:hn-n3-p2 harmonic 54.24 120.26   # SOURCE3 1
+    angle_coeff @angle:hn-n3-p3 harmonic 52.93 116.89   # SOURCE3 9 3.8816
+    angle_coeff @angle:hn-n3-p4 harmonic 54.97 113.05   # SOURCE3 2 0.0000
+    angle_coeff @angle:hn-n3-p5 harmonic 56.04 113.68   # SOURCE3 6 2.1781
+    angle_coeff @angle:hn-n3-s4 harmonic 42.47 108.93   # SOURCE3 7 1.7819
+    angle_coeff @angle:hn-n3-s harmonic 41.53 109.47   # SOURCE3 1
+    angle_coeff @angle:hn-n3-s6 harmonic 46.06 109.33   # SOURCE4 86 0.9610
+    angle_coeff @angle:hn-n3-sh harmonic 43.12 108.67   # SOURCE3 3 2.5025
+    angle_coeff @angle:hn-n3-ss harmonic 43.36 109.85   # SOURCE3 5 2.3215
+    angle_coeff @angle:hn-n3-sy harmonic 44.15 109.49   # SOURCE4 278 0.7897
+    angle_coeff @angle:i-n3-i harmonic 60.04 111.27   # SOURCE3 1 0.0000
+    angle_coeff @angle:n1-n3-n1 harmonic 72.40 113.21   # HF/6-31G* 1
+    angle_coeff @angle:n2-n3-n2 harmonic 71.82 118.73   # SOURCE3 1
+    angle_coeff @angle:n2-n3-o harmonic 74.13 114.91   # SOURCE3 1
+    angle_coeff @angle:n3-n3-n3 harmonic 69.57 105.71   # SOURCE3 3 0.3561
+    angle_coeff @angle:n4-n3-n4 harmonic 69.04 113.48   # SOURCE3 1 0.0000
+    angle_coeff @angle:n4-n3-nh harmonic 70.91 107.14   # SOURCE3 1
+    angle_coeff @angle:na-n3-na harmonic 69.21 112.00   # SOURCE3 1
+    angle_coeff @angle:nh-n3-nh harmonic 70.75 107.15   # SOURCE3 1 0.0000
+    angle_coeff @angle:n-n3-n harmonic 70.25 110.55   # SOURCE3 1 0.0000
+    angle_coeff @angle:no-n3-no harmonic 67.04 115.26   # SOURCE3 1 0.0000
+    angle_coeff @angle:oh-n3-oh harmonic 72.79 107.18   # SOURCE3 1 0.0000
+    angle_coeff @angle:o-n3-o harmonic 71.89 126.14   # SOURCE3 1
+    angle_coeff @angle:o-n3-p2 harmonic 84.34 117.02   # SOURCE3 1
+    angle_coeff @angle:o-n3-p4 harmonic 83.38 116.65   # SOURCE3 1
+    angle_coeff @angle:o-n3-s4 harmonic 64.56 114.09   # SOURCE3 1
+    angle_coeff @angle:o-n3-s6 harmonic 68.82 113.80   # SOURCE3 1
+    angle_coeff @angle:o-n3-s harmonic 62.04 119.81   # SOURCE3 1
+    angle_coeff @angle:os-n3-os harmonic 70.79 106.52   # SOURCE3 1 0.0000
+    angle_coeff @angle:p2-n3-p2 harmonic 97.53 130.13   # SOURCE3 1
+    angle_coeff @angle:p3-n3-p3 harmonic 98.56 118.74   # SOURCE3 3 3.3755
+    angle_coeff @angle:p4-n3-p4 harmonic 101.51 116.35   # SOURCE3 1
+    angle_coeff @angle:p5-n3-p5 harmonic 102.24 119.42   # SOURCE3 1 0.0000
+    angle_coeff @angle:s4-n3-s4 harmonic 60.13 120.02   # SOURCE3 1 0.0000
+    angle_coeff @angle:s4-n3-s6 harmonic 61.99 120.95   # SOURCE3 1
+    angle_coeff @angle:s6-n3-s6 harmonic 63.29 126.13   # SOURCE3 1 0.0000
+    angle_coeff @angle:sh-n3-sh harmonic 61.24 118.63   # SOURCE3 1 0.0000
+    angle_coeff @angle:sh-n3-ss harmonic 61.27 119.67   # SOURCE3 1
+    angle_coeff @angle:s-n3-s harmonic 56.48 131.36   # SOURCE3 1 0.0000
+    angle_coeff @angle:ss-n3-ss harmonic 61.60 119.57   # SOURCE3 1 0.0000
+    angle_coeff @angle:br-n4-br harmonic 65.14 114.82   # SOURCE3 1 0.0000
+    angle_coeff @angle:br-n4-hn harmonic 41.38 108.44   # SOURCE3 7 0.5630
+    angle_coeff @angle:c1-n4-c1 harmonic 65.53 113.87   # SOURCE3 1 0.0000
+    angle_coeff @angle:c1-n4-hn harmonic 48.62 110.19   # SOURCE3 7 1.0847
+    angle_coeff @angle:c2-n4-c2 harmonic 63.01 112.58   # SOURCE3 1 0.0000
+    angle_coeff @angle:c2-n4-c3 harmonic 63.10 110.96   # SOURCE4 13 2.4632
+    angle_coeff @angle:c2-n4-hn harmonic 46.43 111.36   # SOURCE3 13 1.2672
+    angle_coeff @angle:c3-n4-c3 harmonic 62.84 110.64   # SOURCE3 13 1.3060
+    angle_coeff @angle:c3-n4-ca harmonic 63.61 110.40   # SOURCE4 46 1.4643
+    angle_coeff @angle:c3-n4-cc harmonic 62.84 111.09   # SOURCE4 7 0.7065
+    angle_coeff @angle:c3-n4-cl harmonic 57.92 108.04   # SOURCE3 3 0.0000
+    angle_coeff @angle:c3-n4-hn harmonic 46.19 110.11   # SOURCE3 100 1.3136
+    angle_coeff @angle:c3-n4-n3 harmonic 66.73 108.72   # SOURCE3 2 0.0000
+    angle_coeff @angle:c3-n4-n4 harmonic 63.72 114.07   # SOURCE3 4 0.0000
+    angle_coeff @angle:c3-n4-n harmonic 66.20 109.26   # SOURCE4 7 1.9859
+    angle_coeff @angle:c3-n4-nh harmonic 64.76 111.73   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-n4-no harmonic 65.25 109.08   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-n4-o harmonic 67.25 111.66   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-n4-oh harmonic 65.90 113.73   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-n4-os harmonic 67.38 107.42   # SOURCE3 3 3.5920
+    angle_coeff @angle:c3-n4-p2 harmonic 71.92 112.52   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-n4-p3 harmonic 74.40 110.73   # SOURCE3 3 2.1084
+    angle_coeff @angle:c3-n4-p5 harmonic 75.11 113.22   # SOURCE3 3 0.4021
+    angle_coeff @angle:c3-n4-s4 harmonic 57.21 108.23   # SOURCE3 3 0.4195
+    angle_coeff @angle:c3-n4-s6 harmonic 57.75 111.56   # SOURCE3 3 1.8851
+    angle_coeff @angle:c3-n4-s harmonic 59.21 113.55   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-n4-sh harmonic 59.13 115.81   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-n4-ss harmonic 59.66 113.68   # SOURCE3 3 1.1405
+    angle_coeff @angle:ca-n4-ca harmonic 63.21 114.48   # SOURCE3 1 0.0000
+    angle_coeff @angle:ca-n4-hn harmonic 47.54 108.52   # SOURCE3 5 1.1693
+    angle_coeff @angle:c-n4-c harmonic 61.50 108.61   # SOURCE3 1 0.0000
+    angle_coeff @angle:c-n4-hn harmonic 44.68 110.86   # SOURCE3 10 1.0073
+    angle_coeff @angle:cl-n4-cl harmonic 52.73 114.91   # SOURCE3 1 0.0000
+    angle_coeff @angle:cl-n4-hn harmonic 39.53 108.87   # SOURCE3 7 0.7719
+    angle_coeff @angle:f-n4-f harmonic 70.47 109.05   # SOURCE3 1 0.0000
+    angle_coeff @angle:f-n4-hn harmonic 51.67 108.39   # SOURCE3 4 0.0000
+    angle_coeff @angle:hn-n4-hn harmonic 40.52 108.11   # SOURCE3 208 1.4126
+    angle_coeff @angle:hn-n4-i harmonic 36.44 108.72   # SOURCE3 7 1.2717
+    angle_coeff @angle:hn-n4-n1 harmonic 51.79 109.39   # HF/6-31G* 1
+    angle_coeff @angle:hn-n4-n2 harmonic 42.29 109.68   # SOURCE3 19 0.6266
+    angle_coeff @angle:hn-n4-n3 harmonic 49.85 110.40   # SOURCE3 11 0.7307
+    angle_coeff @angle:hn-n4-n4 harmonic 48.09 108.66   # SOURCE3 18 1.2967
+    angle_coeff @angle:hn-n4-n harmonic 49.59 109.08   # SOURCE3 13 1.6047
+    angle_coeff @angle:hn-n4-na harmonic 49.43 109.38   # SOURCE3 25 1.0758
+    angle_coeff @angle:hn-n4-nh harmonic 48.36 109.92   # SOURCE3 12 0.7304
+    angle_coeff @angle:hn-n4-no harmonic 49.19 104.38   # SOURCE3 2 0.0000
+    angle_coeff @angle:hn-n4-o harmonic 52.09 109.26   # SOURCE3 6 2.1203
+    angle_coeff @angle:hn-n4-oh harmonic 51.12 108.09   # SOURCE3 6 1.6728
+    angle_coeff @angle:hn-n4-os harmonic 50.15 109.39   # SOURCE3 10 1.4403
+    angle_coeff @angle:hn-n4-p2 harmonic 47.71 110.50   # SOURCE3 25 1.0664
+    angle_coeff @angle:hn-n4-p3 harmonic 49.73 109.89   # SOURCE3 10 2.3870
+    angle_coeff @angle:hn-n4-p4 harmonic 47.65 111.33   # SOURCE3 3 0.0000
+    angle_coeff @angle:hn-n4-p5 harmonic 51.29 110.00   # SOURCE3 10 1.0282
+    angle_coeff @angle:hn-n4-py harmonic 47.36 117.89   # SOURCE3 8 0.0000
+    angle_coeff @angle:hn-n4-s4 harmonic 37.07 110.10   # SOURCE3 6 0.8471
+    angle_coeff @angle:hn-n4-s harmonic 41.06 106.89   # SOURCE3 6 1.0775
+    angle_coeff @angle:hn-n4-s6 harmonic 38.64 108.94   # SOURCE3 10 0.5715
+    angle_coeff @angle:hn-n4-sh harmonic 41.29 108.56   # SOURCE3 6 0.8535
+    angle_coeff @angle:hn-n4-ss harmonic 41.15 109.17   # SOURCE3 10 0.8455
+    angle_coeff @angle:i-n4-i harmonic 58.99 118.49   # SOURCE3 1 0.0000
+    angle_coeff @angle:n1-n4-n1 harmonic 72.69 110.67   # HF/6-31G* 1
+    angle_coeff @angle:n2-n4-n2 harmonic 59.43 108.64   # SOURCE3 1 0.0000
+    angle_coeff @angle:n3-n4-n3 harmonic 69.79 111.07   # SOURCE3 1 0.0000
+    angle_coeff @angle:n4-n4-n4 harmonic 65.21 115.49   # SOURCE3 1 0.0000
+    angle_coeff @angle:na-n4-na harmonic 66.27 119.60   # SOURCE3 1 0.0000
+    angle_coeff @angle:nh-n4-nh harmonic 67.83 109.38   # SOURCE3 1 0.0000
+    angle_coeff @angle:n-n4-n harmonic 66.68 118.62   # SOURCE3 1 0.0000
+    angle_coeff @angle:oh-n4-oh harmonic 72.25 108.19   # SOURCE3 1 0.0000
+    angle_coeff @angle:o-n4-o harmonic 70.28 120.97   # SOURCE3 1 0.0000
+    angle_coeff @angle:os-n4-os harmonic 72.46 104.40   # SOURCE3 1 0.0000
+    angle_coeff @angle:p2-n4-p2 harmonic 89.65 113.91   # SOURCE3 2 0.0000
+    angle_coeff @angle:p3-n4-p3 harmonic 89.71 121.38   # SOURCE3 1 0.0000
+    angle_coeff @angle:p5-n4-p5 harmonic 98.15 107.02   # SOURCE3 1 0.0000
+    angle_coeff @angle:py-n4-py harmonic 116.94 69.79   # SOURCE3 2 0.0000
+    angle_coeff @angle:s4-n4-s4 harmonic 54.75 115.43   # SOURCE3 1
+    angle_coeff @angle:s6-n4-s6 harmonic 57.91 109.51   # SOURCE3 1 0.0000
+    angle_coeff @angle:sh-n4-sh harmonic 60.37 112.59   # SOURCE3 1 0.0000
+    angle_coeff @angle:s-n4-s harmonic 56.74 124.55   # SOURCE3 1 0.0000
+    angle_coeff @angle:ss-n4-ss harmonic 61.26 109.20   # SOURCE3 1 0.0000
+    angle_coeff @angle:br-na-br harmonic 60.55 123.00   # SOURCE3 1
+    angle_coeff @angle:br-na-c2 harmonic 63.61 100.48   # SOURCE3 2 1.0536
+    angle_coeff @angle:br-na-ca harmonic 57.15 124.81   # SOURCE3 1
+    angle_coeff @angle:br-na-cc harmonic 57.16 124.62   # SOURCE3 3 0.5348
+    angle_coeff @angle:br-na-cd harmonic 57.16 124.62   # SOURCE3 3 same_as_br-na-cc
+    angle_coeff @angle:br-na-nc harmonic 59.86 119.42   # SOURCE3 4 1.6703
+    angle_coeff @angle:br-na-nd harmonic 59.86 119.42   # SOURCE3 4 same_as_br-na-nc
+    angle_coeff @angle:br-na-os harmonic 63.92 104.99   # SOURCE3 1 0.0000
+    angle_coeff @angle:br-na-p2 harmonic 75.91 121.01   # SOURCE3 1
+    angle_coeff @angle:br-na-pc harmonic 76.39 120.26   # SOURCE3 3 2.1456
+    angle_coeff @angle:br-na-pd harmonic 76.39 120.26   # SOURCE3 3 same_as_br-na-pc
+    angle_coeff @angle:br-na-ss harmonic 62.46 112.28   # SOURCE3 1 0.0000
+    angle_coeff @angle:c1-na-c1 harmonic 67.20 117.20   # SOURCE3 1
+    angle_coeff @angle:c1-na-c2 harmonic 64.32 125.20   # SOURCE3 1
+    angle_coeff @angle:c1-na-ca harmonic 66.54 120.57   # SOURCE3 1
+    angle_coeff @angle:c1-na-cc harmonic 65.82 121.35   # SOURCE3 6 0.6517
+    angle_coeff @angle:c1-na-cd harmonic 65.82 121.35   # SOURCE3 6 0.6517
+    angle_coeff @angle:c1-na-nc harmonic 68.27 120.24   # SOURCE3 4 1.6849
+    angle_coeff @angle:c1-na-nd harmonic 68.27 120.24   # SOURCE3 4 same_as_c1-na-nc
+    angle_coeff @angle:c1-na-os harmonic 70.24 106.96   # SOURCE3 2 0.0000
+    angle_coeff @angle:c1-na-p2 harmonic 76.49 122.25   # SOURCE3 1
+    angle_coeff @angle:c1-na-pc harmonic 77.33 121.48   # SOURCE3 3 2.1681
+    angle_coeff @angle:c1-na-pd harmonic 77.33 121.48   # SOURCE3 3 same_as_c1-na-pc
+    angle_coeff @angle:c1-na-ss harmonic 61.89 118.30   # SOURCE3 1 0.0000
+    angle_coeff @angle:c2-na-c2 harmonic 67.80 110.37   # SOURCE3 6 0.5121
+    angle_coeff @angle:c2-na-c3 harmonic 64.23 117.20   # SOURCE3 2 0.0000
+    angle_coeff @angle:c2-na-ca harmonic 64.55 125.33   # SOURCE4 7 0.5648
+    angle_coeff @angle:c2-na-cc harmonic 63.98 125.75   # SOURCE3 10 1.5856
+    angle_coeff @angle:c2-na-cd harmonic 63.98 125.75   # SOURCE3 10 1.5856
+    angle_coeff @angle:c2-na-cl harmonic 58.85 101.01   # SOURCE3 2 1.5799
+    angle_coeff @angle:c2-na-f harmonic 68.64 103.11   # SOURCE3 1 0.0000
+    angle_coeff @angle:c2-na-hn harmonic 47.62 119.28   # SOURCE3 14 6.6027
+    angle_coeff @angle:c2-na-i harmonic 58.98 106.74   # SOURCE3 1 0.0000
+    angle_coeff @angle:c2-na-n1 harmonic 66.27 124.81   # HF/6-31G* 1
+    angle_coeff @angle:c2-na-n2 harmonic 65.80 125.00   # SOURCE3 1
+    angle_coeff @angle:c2-na-n3 harmonic 64.64 124.80   # SOURCE3 1
+    angle_coeff @angle:c2-na-n4 harmonic 65.19 121.32   # SOURCE3 1
+    angle_coeff @angle:c2-na-n harmonic 65.63 124.70   # SOURCE3 1
+    angle_coeff @angle:c2-na-na harmonic 65.14 124.60   # SOURCE3 1
+    angle_coeff @angle:c2-na-nc harmonic 67.42 120.61   # CORR 9
+    angle_coeff @angle:c2-na-nd harmonic 67.42 120.61   # CORR 9
+    angle_coeff @angle:c2-na-nh harmonic 65.04 124.98   # SOURCE3 1
+    angle_coeff @angle:c2-na-no harmonic 64.34 124.20   # SOURCE3 1
+    angle_coeff @angle:c2-na-o harmonic 68.21 125.90   # SOURCE3 1
+    angle_coeff @angle:c2-na-oh harmonic 65.80 123.90   # SOURCE3 1
+    angle_coeff @angle:c2-na-os harmonic 68.53 110.33   # SOURCE3 4 3.2172
+    angle_coeff @angle:c2-na-p2 harmonic 76.19 122.14   # SOURCE3 1
+    angle_coeff @angle:c2-na-p3 harmonic 74.55 126.10   # SOURCE3 1
+    angle_coeff @angle:c2-na-p4 harmonic 81.58 125.00   # SOURCE3 1
+    angle_coeff @angle:c2-na-p5 harmonic 76.43 125.10   # SOURCE3 1
+    angle_coeff @angle:c2-na-pc harmonic 76.96 121.56   # SOURCE3 3 1.6252
+    angle_coeff @angle:c2-na-pd harmonic 76.96 121.56   # SOURCE3 3 same_as_c2-na-pc
+    angle_coeff @angle:c2-na-s4 harmonic 58.37 124.90   # SOURCE3 1
+    angle_coeff @angle:c2-na-s6 harmonic 60.24 124.40   # SOURCE3 1
+    angle_coeff @angle:c2-na-s harmonic 58.90 125.80   # SOURCE3 1
+    angle_coeff @angle:c2-na-sh harmonic 60.23 125.10   # SOURCE3 1
+    angle_coeff @angle:c2-na-ss harmonic 62.34 115.53   # SOURCE3 5 1.4036
+    angle_coeff @angle:c3-na-c3 harmonic 60.72 125.59   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-na-ca harmonic 63.15 124.36   # SOURCE3 5 4.2557
+    angle_coeff @angle:c3-na-cc harmonic 62.56 125.09   # SOURCE3 18 1.2138
+    angle_coeff @angle:c3-na-cd harmonic 62.56 125.09   # SOURCE3 18 1.2138
+    angle_coeff @angle:c3-na-cp harmonic 63.76 119.46   # SOURCE4 7 0.4108
+    angle_coeff @angle:c3-na-n2 harmonic 65.48 120.05   # SOURCE4 5 0.8795
+    angle_coeff @angle:c3-na-n harmonic 67.37 112.68   # SOURCE4 12 0.5122
+    angle_coeff @angle:c3-na-nc harmonic 65.74 120.46   # SOURCE3 8 2.1625
+    angle_coeff @angle:c3-na-nd harmonic 65.74 120.46   # SOURCE3 8 2.1625
+    angle_coeff @angle:c3-na-os harmonic 68.91 104.39   # SOURCE3 3 1.2017
+    angle_coeff @angle:c3-na-p2 harmonic 75.04 123.12   # SOURCE3 1
+    angle_coeff @angle:c3-na-pc harmonic 75.89 122.11   # SOURCE3 3 2.8504
+    angle_coeff @angle:c3-na-pd harmonic 75.89 122.11   # SOURCE3 3 same_as_c3-na-pc
+    angle_coeff @angle:c3-na-sh harmonic 63.38 110.28   # SOURCE3 1
+    angle_coeff @angle:c3-na-ss harmonic 62.90 110.87   # SOURCE3 3 0.8260
+    angle_coeff @angle:ca-na-ca harmonic 66.98 120.09   # SOURCE4 321 1.7366
+    angle_coeff @angle:ca-na-cc harmonic 68.46 113.15   # SOURCE3 18 9.8644
+    angle_coeff @angle:ca-na-cd harmonic 68.46 113.15   # SOURCE3 18 9.8644
+    angle_coeff @angle:ca-na-cl harmonic 53.17 124.79   # SOURCE3 1
+    angle_coeff @angle:ca-na-cp harmonic 65.88 120.96   # SOURCE4 20 1.2820
+    angle_coeff @angle:ca-na-cx harmonic 63.07 124.09   # SOURCE4 12 1.8167
+    angle_coeff @angle:ca-na-f harmonic 65.51 116.40   # SOURCE3 1
+    angle_coeff @angle:ca-na-hn harmonic 47.63 125.59   # SOURCE4 437 1.1893
+    angle_coeff @angle:ca-na-i harmonic 55.21 121.62   # SOURCE3 1
+    angle_coeff @angle:ca-na-n2 harmonic 68.21 119.85   # SOURCE4 6 1.2043
+    angle_coeff @angle:ca-na-n4 harmonic 66.37 120.19   # SOURCE3 1
+    angle_coeff @angle:ca-na-n harmonic 67.34 122.00   # SOURCE3 1
+    angle_coeff @angle:ca-na-na harmonic 66.29 123.76   # SOURCE3 1
+    angle_coeff @angle:ca-na-nb harmonic 68.18 122.16   # SOURCE4 7 0.8543
+    angle_coeff @angle:ca-na-nc harmonic 69.27 117.85   # SOURCE3 6 3.6536
+    angle_coeff @angle:ca-na-nd harmonic 69.27 117.85   # SOURCE3 6 same_as_ca-na-nc
+    angle_coeff @angle:ca-na-nh harmonic 66.14 124.33   # SOURCE4 7 1.3855
+    angle_coeff @angle:ca-na-o harmonic 71.14 119.99   # SOURCE4 51 1.2671
+    angle_coeff @angle:ca-na-oh harmonic 66.69 124.08   # SOURCE3 1
+    angle_coeff @angle:ca-na-os harmonic 69.70 109.46   # SOURCE3 1 0.0000
+    angle_coeff @angle:ca-na-p2 harmonic 75.51 125.85   # SOURCE3 1
+    angle_coeff @angle:ca-na-p3 harmonic 75.50 124.38   # SOURCE3 1
+    angle_coeff @angle:ca-na-p4 harmonic 82.41 124.97   # SOURCE3 1
+    angle_coeff @angle:ca-na-p5 harmonic 77.51 123.30   # SOURCE3 1
+    angle_coeff @angle:ca-na-pc harmonic 77.26 122.13   # SOURCE3 3 2.2393
+    angle_coeff @angle:ca-na-pd harmonic 77.26 122.13   # SOURCE3 3 same_as_ca-na-pc
+    angle_coeff @angle:ca-na-py harmonic 72.61 140.88   # SOURCE3 2 0.0000
+    angle_coeff @angle:ca-na-s4 harmonic 60.55 117.23   # SOURCE3 1
+    angle_coeff @angle:ca-na-s6 harmonic 61.55 120.69   # SOURCE3 1
+    angle_coeff @angle:ca-na-s harmonic 59.27 125.64   # SOURCE3 1
+    angle_coeff @angle:ca-na-sh harmonic 60.55 125.44   # SOURCE3 1
+    angle_coeff @angle:ca-na-ss harmonic 59.16 129.91   # SOURCE4 8 0.1449
+    angle_coeff @angle:cc-na-cc harmonic 68.94 109.90   # SOURCE3 109 1.5547
+    angle_coeff @angle:cc-na-cd harmonic 63.88 128.01   # SOURCE3 1 0.0000
+    angle_coeff @angle:cc-na-ce harmonic 63.05 126.61   # SOURCE4 8 0.5158
+    angle_coeff @angle:cc-na-cl harmonic 53.10 124.61   # SOURCE3 3 0.5208
+    angle_coeff @angle:cc-na-f harmonic 64.60 118.03   # SOURCE3 4 0.3081
+    angle_coeff @angle:cc-na-hn harmonic 47.02 125.50   # CORR 861
+    angle_coeff @angle:cc-na-i harmonic 54.34 125.70   # SOURCE3 6 0.7821
+    angle_coeff @angle:cc-na-n2 harmonic 66.83 122.96   # SOURCE3 15 0.9350
+    angle_coeff @angle:cc-na-n4 harmonic 65.90 120.31   # SOURCE3 10 3.4394
+    angle_coeff @angle:cc-na-n harmonic 66.52 123.19   # SOURCE3 13 0.3010
+    angle_coeff @angle:cc-na-na harmonic 65.91 123.43   # SOURCE3 23 0.2088
+    angle_coeff @angle:cc-na-nc harmonic 70.18 113.02   # SOURCE3 38 2.2867
+    angle_coeff @angle:cc-na-nd harmonic 66.41 126.22   # CORR 124
+    angle_coeff @angle:cc-na-nh harmonic 66.23 122.25   # SOURCE3 19 0.2010
+    angle_coeff @angle:cc-na-no harmonic 65.40 121.78   # SOURCE3 9 0.3521
+    angle_coeff @angle:cc-na-o harmonic 69.01 125.21   # SOURCE3 10 0.0124
+    angle_coeff @angle:cc-na-oh harmonic 66.67 122.38   # SOURCE3 10 0.1570
+    angle_coeff @angle:cc-na-os harmonic 67.01 116.86   # CORR 48
+    angle_coeff @angle:cc-na-p2 harmonic 75.29 125.86   # SOURCE3 14 2.2993
+    angle_coeff @angle:cc-na-p3 harmonic 75.02 125.25   # SOURCE3 8 0.1998
+    angle_coeff @angle:cc-na-p4 harmonic 81.11 127.73   # SOURCE3 7 3.6077
+    angle_coeff @angle:cc-na-p5 harmonic 76.81 124.70   # SOURCE3 13 1.4225
+    angle_coeff @angle:cc-na-s4 harmonic 59.45 121.03   # SOURCE3 10 0.5589
+    angle_coeff @angle:cc-na-s6 harmonic 60.98 122.19   # SOURCE3 10 0.9634
+    angle_coeff @angle:cc-na-s harmonic 59.10 125.66   # SOURCE3 8 0.1880
+    angle_coeff @angle:cc-na-sh harmonic 60.71 123.96   # SOURCE3 10 0.3424
+    angle_coeff @angle:cc-na-ss harmonic 61.34 120.10   # CORR 44
+    angle_coeff @angle:cd-na-cd harmonic 68.94 109.90   # SOURCE3 109 1.5547
+    angle_coeff @angle:cd-na-cl harmonic 53.10 124.61   # SOURCE3 3 same_as_cc-na-cl
+    angle_coeff @angle:cd-na-f harmonic 64.60 118.03   # SOURCE3 4 0.3081
+    angle_coeff @angle:cd-na-hn harmonic 47.02 125.50   # CORR 861
+    angle_coeff @angle:cd-na-i harmonic 54.34 125.70   # SOURCE3 6 0.7821
+    angle_coeff @angle:cd-na-n2 harmonic 66.83 122.96   # SOURCE3 15 0.9350
+    angle_coeff @angle:cd-na-n4 harmonic 65.90 120.31   # SOURCE3 10 3.4394
+    angle_coeff @angle:cd-na-n harmonic 66.52 123.19   # SOURCE3 13 0.3010
+    angle_coeff @angle:cd-na-na harmonic 65.91 123.43   # SOURCE3 23 0.2088
+    angle_coeff @angle:cd-na-nc harmonic 66.41 126.22   # CORR 124
+    angle_coeff @angle:cd-na-nd harmonic 70.18 113.02   # SOURCE3 38 2.2867
+    angle_coeff @angle:cd-na-nh harmonic 66.23 122.25   # SOURCE3 19 0.2010
+    angle_coeff @angle:cd-na-no harmonic 65.40 121.78   # SOURCE3 9 0.3521
+    angle_coeff @angle:cd-na-o harmonic 69.01 125.21   # SOURCE3 10 0.0124
+    angle_coeff @angle:cd-na-oh harmonic 66.67 122.38   # SOURCE3 10 0.1570
+    angle_coeff @angle:cd-na-os harmonic 67.01 116.86   # CORR 48
+    angle_coeff @angle:cd-na-p2 harmonic 75.29 125.86   # SOURCE3 14 2.2993
+    angle_coeff @angle:cd-na-p3 harmonic 75.02 125.25   # SOURCE3 8 0.1998
+    angle_coeff @angle:cd-na-p4 harmonic 81.11 127.73   # SOURCE3 7 same_as_cc-na-p4
+    angle_coeff @angle:cd-na-p5 harmonic 76.81 124.70   # SOURCE3 13 1.4225
+    angle_coeff @angle:cd-na-s4 harmonic 59.45 121.03   # SOURCE3 10 0.5589
+    angle_coeff @angle:cd-na-s6 harmonic 60.98 122.19   # SOURCE3 10 0.9634
+    angle_coeff @angle:cd-na-s harmonic 59.10 125.66   # SOURCE3 8 0.1880
+    angle_coeff @angle:cd-na-sh harmonic 60.71 123.96   # SOURCE3 10 0.3424
+    angle_coeff @angle:cd-na-ss harmonic 61.34 120.10   # CORR 44
+    angle_coeff @angle:cl-na-cl harmonic 48.73 122.80   # SOURCE3 1
+    angle_coeff @angle:cl-na-nc harmonic 55.70 119.36   # SOURCE3 4 1.7128
+    angle_coeff @angle:cl-na-nd harmonic 55.70 119.36   # SOURCE3 4 same_as_cl-na-nc
+    angle_coeff @angle:cl-na-os harmonic 58.63 106.58   # SOURCE3 1 0.0000
+    angle_coeff @angle:cl-na-p2 harmonic 68.67 121.29   # SOURCE3 1
+    angle_coeff @angle:cl-na-pc harmonic 69.19 120.51   # SOURCE3 3 2.1985
+    angle_coeff @angle:cl-na-pd harmonic 69.19 120.51   # SOURCE3 3 same_as_cl-na-pc
+    angle_coeff @angle:cl-na-ss harmonic 56.71 111.91   # SOURCE3 1 0.0000
+    angle_coeff @angle:f-na-f harmonic 62.22 120.20   # SOURCE3 1
+    angle_coeff @angle:f-na-nc harmonic 66.64 118.05   # SOURCE3 4 1.7931
+    angle_coeff @angle:f-na-nd harmonic 66.64 118.05   # SOURCE3 4 same_as_f-na-nc
+    angle_coeff @angle:f-na-os harmonic 69.15 103.86   # SOURCE3 1 0.0000
+    angle_coeff @angle:f-na-p2 harmonic 75.54 119.95   # SOURCE3 1
+    angle_coeff @angle:f-na-pc harmonic 76.37 119.10   # SOURCE3 3 2.3967
+    angle_coeff @angle:f-na-pd harmonic 76.37 119.10   # SOURCE3 3 same_as_f-na-pc
+    angle_coeff @angle:f-na-ss harmonic 63.34 108.01   # SOURCE3 1 0.0000
+    angle_coeff @angle:hn-na-hn harmonic 39.83 116.80   # SOURCE3 1
+    angle_coeff @angle:hn-na-n harmonic 50.90 111.26   # SOURCE4 5 1.1280
+    angle_coeff @angle:hn-na-nc harmonic 50.00 119.61   # SOURCE3 16 1.8079
+    angle_coeff @angle:hn-na-nd harmonic 50.00 119.61   # SOURCE3 16 1.8079
+    angle_coeff @angle:hn-na-os harmonic 51.44 101.41   # SOURCE3 7 3.0814
+    angle_coeff @angle:hn-na-p2 harmonic 51.02 122.52   # SOURCE3 1
+    angle_coeff @angle:hn-na-pc harmonic 51.81 121.48   # SOURCE3 3 2.9355
+    angle_coeff @angle:hn-na-pd harmonic 51.81 121.48   # SOURCE3 3 same_as_hn-na-pc
+    angle_coeff @angle:hn-na-ss harmonic 42.24 113.95   # SOURCE3 1 0.0000
+    angle_coeff @angle:i-na-i harmonic 58.32 124.20   # SOURCE3 1
+    angle_coeff @angle:i-na-nc harmonic 56.94 120.03   # SOURCE3 4 2.0032
+    angle_coeff @angle:i-na-nd harmonic 56.94 120.03   # SOURCE3 4 same_as_i-na-nc
+    angle_coeff @angle:i-na-os harmonic 59.85 109.91   # SOURCE3 1 0.0000
+    angle_coeff @angle:i-na-p2 harmonic 73.36 122.28   # SOURCE3 1
+    angle_coeff @angle:i-na-pc harmonic 73.81 121.40   # SOURCE3 3 2.4763
+    angle_coeff @angle:i-na-pd harmonic 73.81 121.40   # SOURCE3 3 same_as_i-na-pc
+    angle_coeff @angle:i-na-ss harmonic 59.04 118.40   # SOURCE3 1 0.0000
+    angle_coeff @angle:n2-na-n2 harmonic 70.35 116.71   # SOURCE3 1
+    angle_coeff @angle:n2-na-nc harmonic 69.85 119.96   # SOURCE3 4 4.5041
+    angle_coeff @angle:n2-na-nd harmonic 69.85 119.96   # SOURCE3 4 same_as_n2-na-nc
+    angle_coeff @angle:n2-na-os harmonic 70.33 111.53   # SOURCE3 1 0.0000
+    angle_coeff @angle:n2-na-p2 harmonic 77.46 124.88   # SOURCE3 1
+    angle_coeff @angle:n2-na-pc harmonic 78.60 123.18   # SOURCE3 3 4.7947
+    angle_coeff @angle:n2-na-pd harmonic 78.60 123.18   # SOURCE3 3 same_as_n2-na-pc
+    angle_coeff @angle:n2-na-ss harmonic 61.71 124.64   # SOURCE3 1 0.0000
+    angle_coeff @angle:n3-na-n3 harmonic 65.77 124.00   # SOURCE3 1
+    angle_coeff @angle:n4-na-n4 harmonic 68.57 111.70   # SOURCE3 1
+    angle_coeff @angle:n4-na-nc harmonic 69.09 116.44   # SOURCE3 4 3.6604
+    angle_coeff @angle:n4-na-nd harmonic 69.09 116.44   # SOURCE3 4 same_as_n4-na-nc
+    angle_coeff @angle:n4-na-os harmonic 71.61 102.97   # SOURCE3 1 0.0000
+    angle_coeff @angle:n4-na-p2 harmonic 77.04 123.56   # SOURCE3 1
+    angle_coeff @angle:n4-na-pc harmonic 78.10 121.98   # SOURCE3 3 4.4884
+    angle_coeff @angle:n4-na-pd harmonic 78.10 121.98   # SOURCE3 3 same_as_n4-na-pc
+    angle_coeff @angle:na-na-na harmonic 66.77 123.60   # SOURCE3 1
+    angle_coeff @angle:na-na-nc harmonic 69.08 119.64   # SOURCE3 4 1.6920
+    angle_coeff @angle:na-na-nd harmonic 69.08 119.64   # SOURCE3 4 same_as_na-na-nc
+    angle_coeff @angle:na-na-os harmonic 70.25 109.47   # SOURCE3 1 0.0000
+    angle_coeff @angle:na-na-p2 harmonic 78.07 121.72   # SOURCE3 1
+    angle_coeff @angle:na-na-pc harmonic 78.92 120.91   # SOURCE3 3 2.3033
+    angle_coeff @angle:na-na-pd harmonic 78.92 120.91   # SOURCE3 3 same_as_na-na-pc
+    angle_coeff @angle:na-na-ss harmonic 63.50 116.50   # SOURCE3 1 0.0000
+    angle_coeff @angle:nc-na-nc harmonic 71.20 117.08   # SOURCE3 31 1.8121
+    angle_coeff @angle:nc-na-nd harmonic 69.53 122.77   # SOURCE4 5 0.1352
+    angle_coeff @angle:nc-na-nh harmonic 68.82 120.55   # SOURCE3 8 1.1436
+    angle_coeff @angle:nc-na-no harmonic 68.19 119.15   # SOURCE3 4 1.6049
+    angle_coeff @angle:nc-na-o harmonic 72.04 122.79   # SOURCE3 6 1.3154
+    angle_coeff @angle:nc-na-oh harmonic 69.71 119.22   # SOURCE3 4 1.7201
+    angle_coeff @angle:nc-na-os harmonic 68.30 119.65   # SOURCE3 4 1.5019
+    angle_coeff @angle:nc-na-p2 harmonic 79.23 119.99   # SOURCE3 4 3.6009
+    angle_coeff @angle:nc-na-p3 harmonic 78.72 120.07   # SOURCE3 4 3.7188
+    angle_coeff @angle:nc-na-p4 harmonic 86.25 119.77   # SOURCE3 3 0.3747
+    angle_coeff @angle:nc-na-p5 harmonic 80.84 118.95   # SOURCE3 4 3.1194
+    angle_coeff @angle:nc-na-pc harmonic 80.31 118.66   # SOURCE3 27 1.5082
+    angle_coeff @angle:nc-na-s4 harmonic 61.52 119.20   # SOURCE3 4 2.3841
+    angle_coeff @angle:nc-na-s6 harmonic 63.45 119.24   # SOURCE3 4 2.2262
+    angle_coeff @angle:nc-na-s harmonic 61.55 122.26   # SOURCE3 4 0.9173
+    angle_coeff @angle:nc-na-sh harmonic 63.29 120.50   # SOURCE3 4 1.5016
+    angle_coeff @angle:nc-na-ss harmonic 62.94 120.50   # SOURCE3 4 1.5615
+    angle_coeff @angle:nd-na-nd harmonic 71.20 117.08   # SOURCE3 31 1.8121
+    angle_coeff @angle:nd-na-nh harmonic 68.82 120.55   # SOURCE3 8 same_as_nc-na-nh
+    angle_coeff @angle:nd-na-no harmonic 68.19 119.15   # SOURCE3 4 same_as_nc-na-no
+    angle_coeff @angle:nd-na-o harmonic 72.04 122.79   # SOURCE3 6 same_as_nc-na-o
+    angle_coeff @angle:nd-na-oh harmonic 69.71 119.22   # SOURCE3 4 same_as_nc-na-oh
+    angle_coeff @angle:nd-na-os harmonic 68.30 119.65   # SOURCE3 4 same_as_nc-na-os
+    angle_coeff @angle:nd-na-p2 harmonic 79.23 119.99   # SOURCE3 4 same_as_nc-na-p2
+    angle_coeff @angle:nd-na-p3 harmonic 78.72 120.07   # SOURCE3 4 same_as_nc-na-p3
+    angle_coeff @angle:nd-na-p4 harmonic 86.25 119.77   # SOURCE3 3 same_as_nc-na-p4
+    angle_coeff @angle:nd-na-p5 harmonic 80.84 118.95   # SOURCE3 4 same_as_nc-na-p5
+    angle_coeff @angle:nd-na-pd harmonic 80.31 118.66   # SOURCE3 27 same_as_nc-na-pc
+    angle_coeff @angle:nd-na-s4 harmonic 61.52 119.20   # SOURCE3 4 same_as_nc-na-s4
+    angle_coeff @angle:nd-na-s6 harmonic 63.45 119.24   # SOURCE3 4 same_as_nc-na-s6
+    angle_coeff @angle:nd-na-s harmonic 61.55 122.26   # SOURCE3 4 same_as_nc-na-s
+    angle_coeff @angle:nd-na-sh harmonic 63.29 120.50   # SOURCE3 4 same_as_nc-na-sh
+    angle_coeff @angle:nd-na-ss harmonic 62.94 120.50   # SOURCE3 4 same_as_nc-na-ss
+    angle_coeff @angle:nh-na-nh harmonic 66.77 123.60   # SOURCE3 1
+    angle_coeff @angle:nh-na-os harmonic 69.65 111.37   # SOURCE3 1 0.0000
+    angle_coeff @angle:nh-na-p2 harmonic 78.35 120.86   # SOURCE3 1
+    angle_coeff @angle:nh-na-pc harmonic 79.10 120.38   # SOURCE3 6 1.3513
+    angle_coeff @angle:nh-na-pd harmonic 79.10 120.38   # SOURCE3 6 same_as_nh-na-pc
+    angle_coeff @angle:nh-na-ss harmonic 64.66 112.35   # SOURCE3 2 5.2951
+    angle_coeff @angle:n-na-n harmonic 67.78 123.80   # SOURCE3 1
+    angle_coeff @angle:n-na-nc harmonic 69.61 119.85   # SOURCE3 4 1.6156
+    angle_coeff @angle:n-na-nd harmonic 69.61 119.85   # SOURCE3 4 same_as_n-na-nc
+    angle_coeff @angle:no-na-no harmonic 65.22 122.80   # SOURCE3 1
+    angle_coeff @angle:no-na-os harmonic 70.30 106.55   # SOURCE3 1 0.0000
+    angle_coeff @angle:no-na-pc harmonic 78.65 120.11   # SOURCE3 3 2.0821
+    angle_coeff @angle:no-na-pd harmonic 78.65 120.11   # SOURCE3 3 same_as_no-na-pc
+    angle_coeff @angle:n-na-os harmonic 72.34 104.71   # SOURCE3 1 0.0000
+    angle_coeff @angle:no-na-ss harmonic 63.49 114.95   # SOURCE3 1 0.0000
+    angle_coeff @angle:n-na-p2 harmonic 78.46 121.35   # SOURCE3 1
+    angle_coeff @angle:n-na-pc harmonic 79.30 120.64   # SOURCE3 3 2.0168
+    angle_coeff @angle:n-na-pd harmonic 79.30 120.64   # SOURCE3 3 same_as_n-na-pc
+    angle_coeff @angle:n-na-ss harmonic 63.84 116.10   # SOURCE3 1 0.0000
+    angle_coeff @angle:oh-na-oh harmonic 68.13 122.20   # SOURCE3 1
+    angle_coeff @angle:oh-na-p2 harmonic 78.88 120.76   # SOURCE3 1
+    angle_coeff @angle:oh-na-pc harmonic 79.74 119.99   # SOURCE3 3 2.1734
+    angle_coeff @angle:oh-na-pd harmonic 79.74 119.99   # SOURCE3 3 same_as_oh-na-pc
+    angle_coeff @angle:oh-na-ss harmonic 64.88 113.04   # SOURCE3 1 0.0000
+    angle_coeff @angle:o-na-o harmonic 74.03 126.20   # SOURCE3 1
+    angle_coeff @angle:o-na-os harmonic 70.76 118.39   # SOURCE3 1 0.0000
+    angle_coeff @angle:o-na-p2 harmonic 79.51 122.80   # SOURCE3 1
+    angle_coeff @angle:o-na-pc harmonic 80.36 122.34   # SOURCE3 3 1.2908
+    angle_coeff @angle:o-na-pd harmonic 80.36 122.34   # SOURCE3 3 same_as_o-na-pc
+    angle_coeff @angle:os-na-os harmonic 71.29 104.45   # SOURCE3 2 0.0983
+    angle_coeff @angle:os-na-p2 harmonic 79.21 117.86   # SOURCE3 1 0.0000
+    angle_coeff @angle:os-na-p3 harmonic 83.58 104.70   # SOURCE3 1 0.0000
+    angle_coeff @angle:os-na-p5 harmonic 82.64 111.41   # SOURCE3 1 0.0000
+    angle_coeff @angle:os-na-pc harmonic 79.09 119.91   # SOURCE3 3 1.9002
+    angle_coeff @angle:os-na-pd harmonic 79.09 119.91   # SOURCE3 3 same_as_os-na-pc
+    angle_coeff @angle:os-na-s4 harmonic 64.81 105.88   # SOURCE3 2 0.0000
+    angle_coeff @angle:os-na-s6 harmonic 64.80 112.00   # SOURCE3 2 0.0000
+    angle_coeff @angle:os-na-ss harmonic 65.33 109.64   # SOURCE3 3 4.1395
+    angle_coeff @angle:p2-na-p2 harmonic 96.62 120.91   # SOURCE3 1
+    angle_coeff @angle:p2-na-p3 harmonic 94.74 124.80   # SOURCE3 1
+    angle_coeff @angle:p2-na-p5 harmonic 96.33 123.99   # SOURCE3 1
+    angle_coeff @angle:p2-na-pc harmonic 97.16 120.72   # SOURCE3 3 0.2407
+    angle_coeff @angle:p2-na-pd harmonic 97.16 120.72   # SOURCE3 3 same_as_p2-na-pc
+    angle_coeff @angle:p2-na-s4 harmonic 74.88 122.47   # SOURCE3 1
+    angle_coeff @angle:p2-na-s6 harmonic 76.31 122.50   # SOURCE3 1
+    angle_coeff @angle:p2-na-s harmonic 75.69 121.85   # SOURCE3 1
+    angle_coeff @angle:p2-na-sh harmonic 76.68 121.75   # SOURCE3 1
+    angle_coeff @angle:p2-na-ss harmonic 76.38 121.88   # SOURCE3 1
+    angle_coeff @angle:p3-na-p3 harmonic 93.72 126.60   # SOURCE3 1
+    angle_coeff @angle:p3-na-pc harmonic 95.76 123.32   # SOURCE3 3 4.1781
+    angle_coeff @angle:p3-na-pd harmonic 95.76 123.32   # SOURCE3 3 same_as_p3-na-pc
+    angle_coeff @angle:p5-na-p5 harmonic 97.06 124.60   # SOURCE3 1
+    angle_coeff @angle:p5-na-pc harmonic 97.33 122.69   # SOURCE3 3 3.6738
+    angle_coeff @angle:p5-na-pd harmonic 97.33 122.69   # SOURCE3 3 same_as_p5-na-pc
+    angle_coeff @angle:p5-na-ss harmonic 78.22 118.52   # SOURCE3 1 0.0000
+    angle_coeff @angle:pc-na-pc harmonic 97.62 120.78   # SOURCE3 27 1.6457
+    angle_coeff @angle:pc-na-s4 harmonic 75.52 121.51   # SOURCE3 3 2.7242
+    angle_coeff @angle:pc-na-s6 harmonic 76.99 121.55   # SOURCE3 3 2.7065
+    angle_coeff @angle:pc-na-s harmonic 76.17 121.47   # SOURCE3 3 1.0668
+    angle_coeff @angle:pc-na-sh harmonic 77.28 121.08   # SOURCE3 3 1.8942
+    angle_coeff @angle:pc-na-ss harmonic 76.97 121.20   # SOURCE3 3 1.9295
+    angle_coeff @angle:pd-na-pd harmonic 97.62 120.78   # SOURCE3 27 same_as_pc-na-pc
+    angle_coeff @angle:pd-na-s4 harmonic 75.52 121.51   # SOURCE3 3 same_as_pc-na-s4
+    angle_coeff @angle:pd-na-s6 harmonic 76.99 121.55   # SOURCE3 3 same_as_pc-na-s6
+    angle_coeff @angle:pd-na-s harmonic 76.17 121.47   # SOURCE3 3 same_as_pc-na-s
+    angle_coeff @angle:pd-na-sh harmonic 77.28 121.08   # SOURCE3 3 same_as_pc-na-sh
+    angle_coeff @angle:pd-na-ss harmonic 76.97 121.20   # SOURCE3 3 same_as_pc-na-ss
+    angle_coeff @angle:py-na-py harmonic 122.69 78.25   # SOURCE3 1 0.0000
+    angle_coeff @angle:s4-na-s4 harmonic 58.05 124.20   # SOURCE3 1
+    angle_coeff @angle:s4-na-s6 harmonic 62.00 112.86   # SOURCE3 1
+    angle_coeff @angle:s4-na-ss harmonic 62.16 111.92   # SOURCE3 1 0.0000
+    angle_coeff @angle:s6-na-s6 harmonic 60.51 123.20   # SOURCE3 1
+    angle_coeff @angle:s6-na-ss harmonic 61.44 119.10   # SOURCE3 1 0.0000
+    angle_coeff @angle:sh-na-sh harmonic 60.38 124.60   # SOURCE3 1
+    angle_coeff @angle:sh-na-ss harmonic 61.63 118.79   # SOURCE3 1 0.0000
+    angle_coeff @angle:s-na-s harmonic 58.55 126.00   # SOURCE3 1
+    angle_coeff @angle:s-na-ss harmonic 62.52 112.49   # SOURCE3 1 0.0000
+    angle_coeff @angle:ss-na-ss harmonic 62.90 113.24   # SOURCE3 2 6.6084
+    angle_coeff @angle:sy-na-sy harmonic 60.51 123.20   # SOURCE3 1
+    angle_coeff @angle:ca-nb-ca harmonic 68.59 115.86   # SOURCE3 46 1.1645
+    angle_coeff @angle:ca-nb-cp harmonic 68.01 118.04   # SOURCE4 58 0.7819
+    angle_coeff @angle:ca-nb-cq harmonic 68.01 118.04   # SOURCE4 58 same as ca-nb-cp
+    angle_coeff @angle:ca-nb-nb harmonic 69.37 118.89   # SOURCE3 10 0.6031
+    angle_coeff @angle:cp-nb-nb harmonic 68.79 121.11   # SOURCE4 12 0.4315
+    angle_coeff @angle:nb-nb-nb harmonic 70.44 121.04   # SOURCE3 1 0.0000
+    angle_coeff @angle:br-n-br harmonic 66.59 116.20   # SOURCE3 1 0.0000
+    angle_coeff @angle:br-n-c harmonic 61.85 120.77   # SOURCE3 5 2.6390
+    angle_coeff @angle:br-n-ca harmonic 62.07 118.19   # SOURCE3 1
+    angle_coeff @angle:br-n-cc harmonic 62.34 118.19   # SOURCE3 1 same_as_br-n-cd
+    angle_coeff @angle:br-n-cd harmonic 62.34 118.19   # SOURCE3 1 0.0000
+    angle_coeff @angle:c1-n-c1 harmonic 73.52 102.69   # SOURCE3 1
+    angle_coeff @angle:c1-n-ca harmonic 65.90 118.88   # SOURCE3 1
+    angle_coeff @angle:c1-n-cc harmonic 67.02 118.88   # SOURCE3 1 same_as_c1-n-cd
+    angle_coeff @angle:c1-n-cd harmonic 67.02 118.88   # SOURCE3 1 0.0000
+    angle_coeff @angle:c2-n-c2 harmonic 65.18 116.75   # SOURCE3 1 0.0000
+    angle_coeff @angle:c2-n-c3 harmonic 63.06 119.98   # SOURCE4 23 2.3373
+    angle_coeff @angle:c2-n-ca harmonic 64.88 116.54   # SOURCE3 1
+    angle_coeff @angle:c2-n-cc harmonic 65.85 116.54   # SOURCE3 1 same_as_c2-n-cd
+    angle_coeff @angle:c2-n-cd harmonic 65.85 116.54   # SOURCE3 1 0.0000
+    angle_coeff @angle:c2-n-hn harmonic 47.33 118.36   # SOURCE4 40 1.8005
+    angle_coeff @angle:c3-n-c3 harmonic 63.13 115.56   # SOURCE4 392 2.0191
+    angle_coeff @angle:c3-n-ca harmonic 62.76 119.96   # SOURCE4 165 2.0808
+    angle_coeff @angle:c3-n-cc harmonic 63.33 121.00   # CORR 267
+    angle_coeff @angle:c3-n-cd harmonic 63.33 121.00   # CORR 267
+    angle_coeff @angle:c3-n-cy harmonic 62.51 117.11   # SOURCE4 49 1.0344
+    angle_coeff @angle:c3-n-hn harmonic 46.04 116.78   # SOURCE3 39 2.1985
+    angle_coeff @angle:c3-n-n2 harmonic 64.89 121.68   # SOURCE4 52 1.3175
+    angle_coeff @angle:c3-n-n harmonic 66.40 114.82   # SOURCE4 9 0.7008
+    angle_coeff @angle:c3-n-nc harmonic 66.97 115.21   # CORR 48
+    angle_coeff @angle:c3-n-nd harmonic 66.97 115.21   # CORR 48
+    angle_coeff @angle:c3-n-oh harmonic 66.88 113.05   # SOURCE4 31 0.8144
+    angle_coeff @angle:c3-n-os harmonic 66.99 112.65   # SOURCE4 16 1.5399
+    angle_coeff @angle:c3-n-sy harmonic 60.53 121.27   # SOURCE4 5 1.1298
+    angle_coeff @angle:ca-n-ca harmonic 64.31 117.39   # SOURCE4 39 1.6465
+    angle_coeff @angle:ca-n-cc harmonic 66.19 114.06   # CORR 34
+    angle_coeff @angle:ca-n-cd harmonic 66.19 114.06   # CORR 34
+    angle_coeff @angle:ca-n-cl harmonic 57.24 117.72   # SOURCE3 1
+    angle_coeff @angle:ca-n-f harmonic 64.62 114.92   # SOURCE3 1
+    angle_coeff @angle:ca-n-hn harmonic 47.36 115.94   # SOURCE4 537 1.8890
+    angle_coeff @angle:ca-n-i harmonic 56.58 119.30   # SOURCE3 1
+    angle_coeff @angle:ca-n-n2 harmonic 65.72 122.17   # SOURCE4 5 0.2545
+    angle_coeff @angle:ca-n-n4 harmonic 64.15 122.98   # SOURCE3 1
+    angle_coeff @angle:ca-n-n harmonic 66.30 118.54   # SOURCE4 21 0.3399
+    angle_coeff @angle:ca-n-na harmonic 66.33 119.31   # SOURCE4 16 0.3168
+    angle_coeff @angle:ca-n-nc harmonic 68.25 114.36   # CORR 6
+    angle_coeff @angle:ca-n-nd harmonic 68.25 114.36   # CORR 6
+    angle_coeff @angle:ca-n-nh harmonic 66.60 116.45   # SOURCE3 1
+    angle_coeff @angle:ca-n-p2 harmonic 79.60 112.32   # SOURCE3 1
+    angle_coeff @angle:ca-n-p3 harmonic 74.22 125.11   # SOURCE3 1
+    angle_coeff @angle:ca-n-s4 harmonic 59.97 118.40   # SOURCE3 1
+    angle_coeff @angle:ca-n-s6 harmonic 62.01 117.32   # SOURCE3 1
+    angle_coeff @angle:ca-n-ss harmonic 62.15 116.60   # SOURCE3 1
+    angle_coeff @angle:c-n-c1 harmonic 68.47 117.04   # SOURCE3 1 0.0000
+    angle_coeff @angle:c-n-c2 harmonic 65.09 122.15   # SOURCE3 9 5.1016
+    angle_coeff @angle:c-n-c3 harmonic 63.92 121.35   # SOURCE3 54 2.3808
+    angle_coeff @angle:c3-nc-cd harmonic 67.60 109.51   # SOURCE3 9 5.4142
+    angle_coeff @angle:c-n-c harmonic 65.33 127.14   # SOURCE4 514 2.0111
+    angle_coeff @angle:c-n-ca harmonic 64.29 123.71   # SOURCE3 10 3.8159
+    angle_coeff @angle:ca-nc-ca harmonic 70.73 109.95   # SOURCE3 1
+    angle_coeff @angle:ca-nc-cd harmonic 72.43 104.94   # CORR 437
+    angle_coeff @angle:ca-nc-n harmonic 73.68 104.69   # CORR 2
+    angle_coeff @angle:ca-nc-na harmonic 74.57 102.74   # CORR 14
+    angle_coeff @angle:ca-nc-os harmonic 73.08 104.48   # CORR 10
+    angle_coeff @angle:ca-nc-ss harmonic 67.84 116.29   # SOURCE3 1
+    angle_coeff @angle:c-n-cc harmonic 65.24 124.19   # SOURCE3 57 2.2262
+    angle_coeff @angle:c-nc-ca harmonic 66.11 120.66   # CORR 2
+    angle_coeff @angle:cc-n-cc harmonic 68.80 108.92   # SOURCE3 11 0.3167
+    angle_coeff @angle:cc-nc-cc harmonic 70.50 104.34   # CORR 6
+    angle_coeff @angle:cc-nc-cd harmonic 71.08 105.67   # CORR 1240
+    angle_coeff @angle:c-nc-cd harmonic 66.18 120.48   # CORR 138
+    angle_coeff @angle:cc-n-cl harmonic 57.67 117.72   # SOURCE3 1 same_as_cd-n-cl
+    angle_coeff @angle:cc-nc-na harmonic 73.38 102.97   # SOURCE3 1 0.0000
+    angle_coeff @angle:cc-nc-nd harmonic 72.54 107.94   # SOURCE3 6 1.4052
+    angle_coeff @angle:c-n-cd harmonic 65.24 124.19   # SOURCE3 57 2.2262
+    angle_coeff @angle:cd-nc-cd harmonic 68.53 117.28   # CORR 17
+    angle_coeff @angle:cd-nc-n harmonic 69.66 117.19   # CORR 64
+    angle_coeff @angle:cd-nc-na harmonic 74.24 103.73   # SOURCE3 122 2.3292
+    angle_coeff @angle:cd-nc-nc harmonic 71.99 107.88   # CORR 355
+    angle_coeff @angle:cd-nc-os harmonic 73.04 104.66   # CORR 116
+    angle_coeff @angle:cd-nc-ss harmonic 70.36 108.15   # CORR 45
+    angle_coeff @angle:c-n-ce harmonic 62.21 131.83   # SOURCE4 146 1.3048
+    angle_coeff @angle:cc-n-f harmonic 65.61 114.92   # SOURCE3 1 same_as_cd-n-f
+    angle_coeff @angle:cc-n-hn harmonic 47.99 119.14   # CORR 276
+    angle_coeff @angle:cc-n-i harmonic 56.61 119.30   # SOURCE3 1 same_as_cd-n-i
+    angle_coeff @angle:c-n-cl harmonic 58.34 116.35   # SOURCE4 11 0.6829
+    angle_coeff @angle:cc-n-n2 harmonic 70.09 110.87   # SOURCE3 1 same_as_cd-n-n2
+    angle_coeff @angle:cc-n-n harmonic 66.53 121.37   # SOURCE3 1 same_as_cd-n-n
+    angle_coeff @angle:cc-n-na harmonic 67.87 117.57   # SOURCE3 1 same_as_cd-n-na
+    angle_coeff @angle:cc-n-nc harmonic 70.08 112.03   # CORR 14
+    angle_coeff @angle:cc-n-nh harmonic 67.30 117.52   # SOURCE3 1 same_as_cd-n-nh
+    angle_coeff @angle:cc-n-no harmonic 66.40 115.92   # SOURCE3 1 same_as_cd-n-no
+    angle_coeff @angle:cc-n-o harmonic 70.07 120.54   # SOURCE3 1 same_as_cd-n-o
+    angle_coeff @angle:cc-n-oh harmonic 67.32 118.15   # SOURCE3 1 same_as_cd-n-oh
+    angle_coeff @angle:cc-n-os harmonic 68.06 115.56   # SOURCE3 1 same_as_cd-n-os
+    angle_coeff @angle:cc-n-p2 harmonic 80.17 112.32   # SOURCE3 1 same_as_cd-n-p2
+    angle_coeff @angle:cc-n-p3 harmonic 74.70 125.11   # SOURCE3 1 same_as_cd-n-p3
+    angle_coeff @angle:cc-n-p5 harmonic 78.11 121.00   # SOURCE3 1 same_as_cd-n-p5
+    angle_coeff @angle:cc-n-s4 harmonic 60.34 118.40   # SOURCE3 1 same_as_cd-n-s4
+    angle_coeff @angle:cc-n-s6 harmonic 62.48 117.32   # SOURCE3 1 same_as_cd-n-s6
+    angle_coeff @angle:cc-n-s harmonic 60.78 118.29   # SOURCE3 1 same_as_cd-n-s
+    angle_coeff @angle:cc-n-sh harmonic 61.64 119.13   # SOURCE3 1 same_as_cd-n-sh
+    angle_coeff @angle:cc-n-ss harmonic 62.62 116.60   # SOURCE3 2 same_as_cd-n-ss
+    angle_coeff @angle:c-n-cx harmonic 64.22 122.07   # SOURCE4 11 1.9478
+    angle_coeff @angle:c-n-cy harmonic 72.26 94.23   # SOURCE4 270 1.3777
+    angle_coeff @angle:cd-n-cd harmonic 68.80 108.92   # SOURCE3 11 same_as_cc-n-cc
+    angle_coeff @angle:cd-n-cl harmonic 57.67 117.72   # SOURCE3 1 0.0000
+    angle_coeff @angle:cd-n-f harmonic 65.61 114.92   # SOURCE3 1 0.0000
+    angle_coeff @angle:cd-n-hn harmonic 47.99 119.14   # CORR 276
+    angle_coeff @angle:cd-n-i harmonic 56.61 119.30   # SOURCE3 1 0.0000
+    angle_coeff @angle:cd-n-n2 harmonic 70.09 110.87   # SOURCE3 1 0.0000
+    angle_coeff @angle:cd-n-n harmonic 66.53 121.37   # SOURCE3 1 0.0000
+    angle_coeff @angle:cd-n-na harmonic 67.87 117.57   # SOURCE3 1 0.0000
+    angle_coeff @angle:cd-n-nd harmonic 70.08 112.03   # CORR 14
+    angle_coeff @angle:cd-n-nh harmonic 67.30 117.52   # SOURCE3 1 0.0000
+    angle_coeff @angle:cd-n-no harmonic 66.40 115.92   # SOURCE3 1 0.0000
+    angle_coeff @angle:cd-n-o harmonic 70.07 120.54   # SOURCE3 1 0.0000
+    angle_coeff @angle:cd-n-oh harmonic 67.32 118.15   # SOURCE3 1 0.0000
+    angle_coeff @angle:cd-n-os harmonic 68.06 115.56   # SOURCE3 1 0.0000
+    angle_coeff @angle:cd-n-p2 harmonic 80.17 112.32   # SOURCE3 1 0.0000
+    angle_coeff @angle:cd-n-p3 harmonic 74.70 125.11   # SOURCE3 1 0.0000
+    angle_coeff @angle:cd-n-p5 harmonic 78.11 121.00   # SOURCE3 1 0.0000
+    angle_coeff @angle:cd-n-s4 harmonic 60.34 118.40   # SOURCE3 1 0.0000
+    angle_coeff @angle:cd-n-s6 harmonic 62.48 117.32   # SOURCE3 1 0.0000
+    angle_coeff @angle:cd-n-s harmonic 60.78 118.29   # SOURCE3 1 0.0000
+    angle_coeff @angle:cd-n-sh harmonic 61.64 119.13   # SOURCE3 1 0.0000
+    angle_coeff @angle:cd-n-ss harmonic 62.62 116.60   # SOURCE3 2 1.8318
+    angle_coeff @angle:ce-n-cy harmonic 64.70 111.89   # CORR 152
+    angle_coeff @angle:c-n-f harmonic 68.30 108.63   # SOURCE3 3 4.6785
+    angle_coeff @angle:cf-n-cy harmonic 64.70 111.89   # CORR 152
+    angle_coeff @angle:c-n-hn harmonic 49.21 118.46   # SOURCE3 157 2.4094
+    angle_coeff @angle:c-n-i harmonic 56.34 120.38   # SOURCE3 5 2.1600
+    angle_coeff @angle:cl-n-cl harmonic 54.70 111.69   # SOURCE3 1 0.0000
+    angle_coeff @angle:c-n-n2 harmonic 68.06 120.59   # SOURCE3 9 3.2410
+    angle_coeff @angle:c-n-n3 harmonic 67.13 120.43   # SOURCE3 5 0.9481
+    angle_coeff @angle:c-n-n4 harmonic 68.85 112.32   # SOURCE3 5 1.2622
+    angle_coeff @angle:c-n-n harmonic 68.18 118.42   # SOURCE3 10 2.8922
+    angle_coeff @angle:c-n-na harmonic 68.25 119.20   # SOURCE3 11 2.3032
+    angle_coeff @angle:na-nc-nd harmonic 75.97 105.47   # SOURCE3 6 0.6349
+    angle_coeff @angle:c-n-nc harmonic 67.16 125.19   # CORR 84
+    angle_coeff @angle:nc-nc-nd harmonic 73.11 111.29   # CORR 61
+    angle_coeff @angle:c-n-nd harmonic 67.16 125.19   # CORR 84
+    angle_coeff @angle:nd-nc-os harmonic 74.42 107.22   # SOURCE3 3 0.4707
+    angle_coeff @angle:c-n-nh harmonic 68.02 117.81   # SOURCE4 21 1.5935
+    angle_coeff @angle:c-n-no harmonic 66.47 118.16   # SOURCE3 4 5.4870
+    angle_coeff @angle:c-n-o harmonic 71.64 118.90   # SOURCE3 9 5.4085
+    angle_coeff @angle:c-n-oh harmonic 69.53 113.39   # SOURCE3 6 1.3345
+    angle_coeff @angle:c-n-os harmonic 69.60 113.14   # SOURCE3 7 3.0839
+    angle_coeff @angle:c-n-p2 harmonic 76.53 124.56   # SOURCE3 8 3.6907
+    angle_coeff @angle:c-n-p3 harmonic 75.82 122.54   # SOURCE3 9 4.4802
+    angle_coeff @angle:c-n-p4 harmonic 76.84 123.44   # SOURCE3 1 0.0000
+    angle_coeff @angle:c-n-p5 harmonic 76.23 128.50   # SOURCE4 6 0.5353
+    angle_coeff @angle:c-n-pc harmonic 77.00 122.23   # SOURCE3 3 2.8787
+    angle_coeff @angle:c-n-pd harmonic 77.00 122.23   # SOURCE3 3 same_as_c-n-pc
+    angle_coeff @angle:c-n-s4 harmonic 60.09 120.41   # SOURCE3 4 3.1760
+    angle_coeff @angle:c-n-s6 harmonic 60.86 125.01   # SOURCE4 13 1.6314
+    angle_coeff @angle:c-n-s harmonic 59.04 126.55   # SOURCE3 3 4.3365
+    angle_coeff @angle:c-n-sh harmonic 61.87 119.54   # SOURCE3 4 1.7681
+    angle_coeff @angle:c-n-ss harmonic 61.97 120.37   # SOURCE3 7 1.4450
+    angle_coeff @angle:c-n-sy harmonic 60.91 124.81   # SOURCE4 51 1.0517
+    angle_coeff @angle:cx-n-hn harmonic 46.26 118.58   # SOURCE4 5 0.3288
+    angle_coeff @angle:cx-n-os harmonic 97.40 54.04   # SOURCE3 1 0.0000
+    angle_coeff @angle:cy-n-hn harmonic 45.34 119.00   # SOURCE4 65 1.3840
+    angle_coeff @angle:c3-nd-cc harmonic 67.60 109.51   # SOURCE3 9 same_as_c3-nc-cd
+    angle_coeff @angle:ca-nd-ca harmonic 70.73 109.95   # SOURCE3 1 same_as_ca-nc-ca
+    angle_coeff @angle:ca-nd-cc harmonic 72.43 104.94   # CORR 437
+    angle_coeff @angle:ca-nd-n harmonic 73.68 104.69   # CORR 2
+    angle_coeff @angle:ca-nd-na harmonic 74.57 102.74   # CORR 14
+    angle_coeff @angle:ca-nd-nc harmonic 73.55 108.41   # SOURCE4 9 0.1575
+    angle_coeff @angle:ca-nd-os harmonic 73.08 104.48   # CORR 10
+    angle_coeff @angle:ca-nd-ss harmonic 67.84 116.29   # SOURCE3 1 same_as_ca-nc-ss
+    angle_coeff @angle:c-nd-ca harmonic 66.11 120.66   # CORR 2
+    angle_coeff @angle:c-nd-cc harmonic 66.18 120.48   # CORR 138
+    angle_coeff @angle:cc-nd-cc harmonic 68.53 117.28   # CORR 17
+    angle_coeff @angle:cc-nd-cd harmonic 71.08 105.67   # CORR 1240
+    angle_coeff @angle:cc-nd-n harmonic 69.66 117.19   # CORR 64
+    angle_coeff @angle:cc-nd-na harmonic 74.24 103.73   # SOURCE3 122 2.3292
+    angle_coeff @angle:cc-nd-nd harmonic 71.99 107.88   # CORR 355
+    angle_coeff @angle:cc-nd-os harmonic 73.04 104.66   # CORR 116
+    angle_coeff @angle:cc-nd-ss harmonic 70.36 108.15   # CORR 45
+    angle_coeff @angle:cd-nd-cd harmonic 70.50 104.34   # CORR 6
+    angle_coeff @angle:cd-nd-na harmonic 73.38 102.97   # SOURCE3 1 same_as_cc-nc-na
+    angle_coeff @angle:cd-nd-nc harmonic 72.54 107.94   # SOURCE3 6 1.4052
+    angle_coeff @angle:na-nd-nc harmonic 75.97 105.47   # SOURCE3 6 0.6349
+    angle_coeff @angle:nc-nd-nd harmonic 73.11 111.29   # CORR 61
+    angle_coeff @angle:nc-nd-os harmonic 74.42 107.22   # SOURCE3 3 same_as_nd-nc-os
+    angle_coeff @angle:c1-ne-ca harmonic 60.41 150.84   # CORR 9
+    angle_coeff @angle:c1-ne-cg harmonic 66.00 140.00   # SOURCE2 1 0.0000
+    angle_coeff @angle:c2-ne-ca harmonic 66.09 120.84   # CORR 55
+    angle_coeff @angle:c2-ne-ce harmonic 67.33 118.17   # SOURCE3 3 1.2374
+    angle_coeff @angle:c2-ne-cg harmonic 68.36 123.58   # SOURCE4 12 0.8560
+    angle_coeff @angle:c2-ne-n2 harmonic 74.56 113.31   # SOURCE3 1
+    angle_coeff @angle:c2-ne-ne harmonic 69.17 110.86   # SOURCE3 7 4.5874
+    angle_coeff @angle:c2-ne-p2 harmonic 80.83 134.03   # SOURCE3 1
+    angle_coeff @angle:c2-ne-pe harmonic 79.24 120.52   # SOURCE3 8 8.1381
+    angle_coeff @angle:c2-ne-px harmonic 80.57 117.75   # SOURCE3 5 0.8581
+    angle_coeff @angle:c2-ne-py harmonic 84.33 117.04   # SOURCE3 3 1.4398
+    angle_coeff @angle:c2-ne-sx harmonic 60.95 111.98   # SOURCE3 3 0.4090
+    angle_coeff @angle:c2-ne-sy harmonic 61.78 118.92   # CORR 9
+    angle_coeff @angle:ca-ne-cf harmonic 65.56 121.98   # CORR 15
+    angle_coeff @angle:ca-ne-n2 harmonic 69.73 114.06   # CORR 11
+    angle_coeff @angle:ca-ne-nf harmonic 69.69 115.12   # CORR 44
+    angle_coeff @angle:ca-ne-o harmonic 71.10 113.96   # SOURCE3 3 1.1253
+    angle_coeff @angle:ca-ne-p2 harmonic 83.08 118.09   # SOURCE3 1 0.0000
+    angle_coeff @angle:ca-ne-s harmonic 65.75 120.11   # SOURCE3 1 0.0000
+    angle_coeff @angle:c-ne-c2 harmonic 67.85 118.53   # CORR 6
+    angle_coeff @angle:ce-ne-n2 harmonic 71.16 111.19   # SOURCE3 1 0.0000
+    angle_coeff @angle:ce-ne-o harmonic 72.26 112.16   # SOURCE3 1 0.0000
+    angle_coeff @angle:ce-ne-p2 harmonic 83.85 117.02   # SOURCE3 1 0.0000
+    angle_coeff @angle:ce-ne-s harmonic 67.15 116.28   # SOURCE3 1 0.0000
+    angle_coeff @angle:cg-ne-n1 harmonic 71.71 120.20   # SOURCE2 1 0.0000
+    angle_coeff @angle:cg-ne-n2 harmonic 73.16 113.39   # SOURCE3 1 0.0000
+    angle_coeff @angle:cg-ne-o harmonic 74.43 114.70   # SOURCE2 1 0.0000
+    angle_coeff @angle:cg-ne-p2 harmonic 84.75 119.57   # SOURCE3 1 0.0000
+    angle_coeff @angle:cg-ne-s harmonic 68.28 117.70   # SOURCE3 1 0.0000
+    angle_coeff @angle:c-ne-sy harmonic 61.66 116.05   # SOURCE4 6 1.2661
+    angle_coeff @angle:n2-ne-n2 harmonic 78.59 107.22   # SOURCE3 1
+    angle_coeff @angle:n2-ne-ne harmonic 70.94 110.72   # SOURCE3 9 6.1488
+    angle_coeff @angle:n2-ne-o harmonic 78.09 114.10   # SOURCE3 1 0.0000
+    angle_coeff @angle:n2-ne-p2 harmonic 91.59 109.66   # SOURCE3 1
+    angle_coeff @angle:n2-ne-pe harmonic 84.18 112.15   # SOURCE3 7 6.5273
+    angle_coeff @angle:n2-ne-px harmonic 83.20 115.97   # SOURCE3 3 1.9854
+    angle_coeff @angle:n2-ne-py harmonic 87.34 114.60   # SOURCE3 3 2.9261
+    angle_coeff @angle:n2-ne-s harmonic 71.27 115.90   # SOURCE3 1 0.0000
+    angle_coeff @angle:n2-ne-sx harmonic 63.80 107.29   # SOURCE3 1 0.0000
+    angle_coeff @angle:n2-ne-sy harmonic 65.46 111.21   # SOURCE3 1 0.0000
+    angle_coeff @angle:ne-ne-o harmonic 72.28 110.45   # SOURCE3 10 1.8535
+    angle_coeff @angle:ne-ne-p2 harmonic 85.32 114.39   # SOURCE3 6 4.0528
+    angle_coeff @angle:ne-ne-s harmonic 67.59 115.95   # SOURCE3 6 3.4604
+    angle_coeff @angle:o-ne-o harmonic 76.91 124.09   # SOURCE3 2 8.7534
+    angle_coeff @angle:o-ne-pe harmonic 78.32 132.32   # SOURCE3 11 23.9559
+    angle_coeff @angle:o-ne-px harmonic 86.11 110.62   # SOURCE3 1 0.0000
+    angle_coeff @angle:o-ne-py harmonic 90.01 110.79   # SOURCE3 4 1.6818
+    angle_coeff @angle:o-ne-s harmonic 71.99 117.19   # SOURCE3 2 0.0225
+    angle_coeff @angle:o-ne-sx harmonic 63.79 108.92   # SOURCE3 1 0.0000
+    angle_coeff @angle:o-ne-sy harmonic 66.05 111.34   # SOURCE3 1 0.0000
+    angle_coeff @angle:p2-ne-pe harmonic 104.56 116.81   # SOURCE3 1 0.0000
+    angle_coeff @angle:p2-ne-px harmonic 100.10 128.35   # SOURCE3 1 0.0000
+    angle_coeff @angle:p2-ne-py harmonic 105.15 123.47   # SOURCE3 1 0.0000
+    angle_coeff @angle:p2-ne-sx harmonic 80.48 112.12   # SOURCE3 1 0.0000
+    angle_coeff @angle:p2-ne-sy harmonic 81.80 115.73   # SOURCE3 1 0.0000
+    angle_coeff @angle:pe-ne-s harmonic 83.52 115.73   # SOURCE3 1 0.0000
+    angle_coeff @angle:px-ne-s harmonic 78.54 131.84   # SOURCE3 1 0.0000
+    angle_coeff @angle:py-ne-s harmonic 86.30 116.18   # SOURCE3 4 3.7135
+    angle_coeff @angle:s-ne-s harmonic 68.65 120.87   # SOURCE3 1 0.0000
+    angle_coeff @angle:s-ne-sx harmonic 63.66 112.96   # SOURCE3 1 0.0000
+    angle_coeff @angle:s-ne-sy harmonic 63.94 119.63   # SOURCE3 1 0.0000
+    angle_coeff @angle:c1-nf-ca harmonic 60.41 150.84   # CORR 9
+    angle_coeff @angle:c1-nf-ch harmonic 66.00 140.00   # SOURCE2 1 same_as_c1-ne-cg
+    angle_coeff @angle:c2-nf-ca harmonic 66.09 120.84   # CORR 55
+    angle_coeff @angle:c2-nf-cf harmonic 67.33 118.17   # SOURCE3 3 same_as_c2-ne-ce
+    angle_coeff @angle:c2-nf-n2 harmonic 74.56 113.31   # SOURCE3 1 same_as_c2-ne-n2
+    angle_coeff @angle:c2-nf-nf harmonic 69.17 110.86   # SOURCE3 7 same_as_c2-ne-ne
+    angle_coeff @angle:c2-nf-p2 harmonic 80.83 134.03   # SOURCE3 1 same_as_c2-ne-p2
+    angle_coeff @angle:c2-nf-pf harmonic 79.24 120.52   # SOURCE3 8 same_as_c2-ne-pe
+    angle_coeff @angle:c2-nf-px harmonic 80.57 117.75   # SOURCE3 5 same_as_c2-ne-px
+    angle_coeff @angle:c2-nf-py harmonic 84.33 117.04   # SOURCE3 3 same_as_c2-ne-py
+    angle_coeff @angle:c2-nf-sx harmonic 60.95 111.98   # SOURCE3 3 same_as_c2-ne-sx
+    angle_coeff @angle:c2-nf-sy harmonic 61.78 118.92   # CORR 9
+    angle_coeff @angle:ca-nf-ce harmonic 65.56 121.98   # CORR 15
+    angle_coeff @angle:ca-nf-n2 harmonic 69.73 114.06   # CORR 11
+    angle_coeff @angle:ca-nf-ne harmonic 69.69 115.12   # CORR 44
+    angle_coeff @angle:ca-nf-o harmonic 71.10 113.96   # SOURCE3 3 same_as_ca-ne-o
+    angle_coeff @angle:ca-nf-p2 harmonic 83.08 118.09   # SOURCE3 1 same_as_ca-ne-p2
+    angle_coeff @angle:ca-nf-s harmonic 65.75 120.11   # SOURCE3 1 same_as_ca-ne-s
+    angle_coeff @angle:c-nf-c2 harmonic 67.85 118.53   # CORR 6
+    angle_coeff @angle:cf-nf-n2 harmonic 71.16 111.19   # SOURCE3 1 same_as_ce-ne-n2
+    angle_coeff @angle:cf-nf-o harmonic 72.26 112.16   # SOURCE3 1 same_as_ce-ne-o
+    angle_coeff @angle:cf-nf-p2 harmonic 83.85 117.02   # SOURCE3 1 same_as_ce-ne-p2
+    angle_coeff @angle:cf-nf-s harmonic 67.15 116.28   # SOURCE3 1 same_as_ce-ne-s
+    angle_coeff @angle:ch-nf-n1 harmonic 71.71 120.20   # SOURCE2 1 same_as_cg-ne-n1
+    angle_coeff @angle:ch-nf-n2 harmonic 73.16 113.39   # SOURCE3 1 same_as_cg-ne-n2
+    angle_coeff @angle:ch-nf-o harmonic 74.43 114.70   # SOURCE2 1 same_as_cg-ne-o
+    angle_coeff @angle:ch-nf-p2 harmonic 84.75 119.57   # SOURCE3 1 same_as_cg-ne-p2
+    angle_coeff @angle:ch-nf-s harmonic 68.28 117.70   # SOURCE3 1 same_as_cg-ne-s
+    angle_coeff @angle:f-n-f harmonic 67.90 102.98   # SOURCE3 1 0.0000
+    angle_coeff @angle:n2-nf-n2 harmonic 78.59 107.22   # SOURCE3 1 same_as_n2-ne-n2
+    angle_coeff @angle:n2-nf-nf harmonic 70.94 110.72   # SOURCE3 9 same_as_n2-ne-ne
+    angle_coeff @angle:n2-nf-o harmonic 78.09 114.10   # SOURCE3 1 same_as_n2-ne-o
+    angle_coeff @angle:n2-nf-p2 harmonic 91.59 109.66   # SOURCE3 1 same_as_n2-ne-p2
+    angle_coeff @angle:n2-nf-pf harmonic 84.18 112.15   # SOURCE3 7 same_as_n2-ne-pe
+    angle_coeff @angle:n2-nf-px harmonic 83.20 115.97   # SOURCE3 3 same_as_n2-ne-px
+    angle_coeff @angle:n2-nf-py harmonic 87.34 114.60   # SOURCE3 3 same_as_n2-ne-py
+    angle_coeff @angle:n2-nf-s harmonic 71.27 115.90   # SOURCE3 1 same_as_n2-ne-s
+    angle_coeff @angle:n2-nf-sx harmonic 63.80 107.29   # SOURCE3 1 same_as_n2-ne-sx
+    angle_coeff @angle:n2-nf-sy harmonic 65.46 111.21   # SOURCE3 1 same_as_n2-ne-sy
+    angle_coeff @angle:nf-nf-o harmonic 72.28 110.45   # SOURCE3 10 same_as_ne-ne-o
+    angle_coeff @angle:nf-nf-p2 harmonic 85.32 114.39   # SOURCE3 6 same_as_ne-ne-p2
+    angle_coeff @angle:nf-nf-s harmonic 67.59 115.95   # SOURCE3 6 same_as_ne-ne-s
+    angle_coeff @angle:o-nf-o harmonic 76.91 124.09   # SOURCE3 2 same_as_o-ne-o
+    angle_coeff @angle:o-nf-pf harmonic 78.32 132.32   # SOURCE3 11 same_as_o-ne-pe
+    angle_coeff @angle:o-nf-px harmonic 86.11 110.62   # SOURCE3 1 same_as_o-ne-px
+    angle_coeff @angle:o-nf-py harmonic 90.01 110.79   # SOURCE3 4 same_as_o-ne-py
+    angle_coeff @angle:o-nf-s harmonic 71.99 117.19   # SOURCE3 2 same_as_o-ne-s
+    angle_coeff @angle:o-nf-sx harmonic 63.79 108.92   # SOURCE3 1 same_as_o-ne-sx
+    angle_coeff @angle:o-nf-sy harmonic 66.05 111.34   # SOURCE3 1 same_as_o-ne-sy
+    angle_coeff @angle:p2-nf-pf harmonic 104.56 116.81   # SOURCE3 1 same_as_p2-ne-pe
+    angle_coeff @angle:p2-nf-px harmonic 100.10 128.35   # SOURCE3 1 same_as_p2-ne-px
+    angle_coeff @angle:p2-nf-py harmonic 105.15 123.47   # SOURCE3 1 same_as_p2-ne-py
+    angle_coeff @angle:p2-nf-sx harmonic 80.48 112.12   # SOURCE3 1 same_as_p2-ne-sx
+    angle_coeff @angle:p2-nf-sy harmonic 81.80 115.73   # SOURCE3 1 same_as_p2-ne-sy
+    angle_coeff @angle:pf-nf-s harmonic 83.52 115.73   # SOURCE3 1 same_as_pe-ne-s
+    angle_coeff @angle:px-nf-s harmonic 78.54 131.84   # SOURCE3 1 same_as_px-ne-s
+    angle_coeff @angle:py-nf-s harmonic 86.30 116.18   # SOURCE3 4 same_as_py-ne-s
+    angle_coeff @angle:s-nf-s harmonic 68.65 120.87   # SOURCE3 1 same_as_s-ne-s
+    angle_coeff @angle:s-nf-sx harmonic 63.66 112.96   # SOURCE3 1 same_as_s-ne-sx
+    angle_coeff @angle:s-nf-sy harmonic 63.94 119.63   # SOURCE3 1 same_as_s-ne-sy
+    angle_coeff @angle:br-nh-br harmonic 67.09 106.27   # SOURCE3 1
+    angle_coeff @angle:br-nh-ca harmonic 62.04 111.88   # SOURCE3 1 0.0000
+    angle_coeff @angle:br-nh-hn harmonic 42.11 101.56   # SOURCE3 1 0.0000
+    angle_coeff @angle:c1-nh-c1 harmonic 68.33 116.98   # SOURCE3 1 0.0000
+    angle_coeff @angle:c1-nh-c2 harmonic 66.36 122.71   # SOURCE4 5 1.0077
+    angle_coeff @angle:c1-nh-ca harmonic 66.22 122.36   # SOURCE3 3 1.2016
+    angle_coeff @angle:c1-nh-hn harmonic 49.55 117.30   # SOURCE4 8 0.7120
+    angle_coeff @angle:c2-nh-c2 harmonic 65.54 124.50   # SOURCE4 43 1.7515
+    angle_coeff @angle:c2-nh-c3 harmonic 63.17 123.71   # SOURCE3 8 3.5348
+    angle_coeff @angle:c2-nh-ca harmonic 64.59 127.34   # SOURCE4 97 2.4321
+    angle_coeff @angle:c2-nh-cc harmonic 64.92 126.03   # CORR 11
+    angle_coeff @angle:c2-nh-cd harmonic 64.92 126.03   # CORR 11
+    angle_coeff @angle:c2-nh-cx harmonic 63.08 124.44   # SOURCE4 10 1.6817
+    angle_coeff @angle:c2-nh-hn harmonic 49.62 114.89   # SOURCE4 1000 1.4571
+    angle_coeff @angle:c2-nh-n2 harmonic 68.36 120.00   # SOURCE4 33 1.1823
+    angle_coeff @angle:c2-nh-n3 harmonic 67.57 116.98   # SOURCE4 14 1.4183
+    angle_coeff @angle:c2-nh-no harmonic 66.09 125.63   # SOURCE4 7 0.7554
+    angle_coeff @angle:c2-nh-oh harmonic 69.45 112.51   # SOURCE4 12 1.1687
+    angle_coeff @angle:c2-nh-os harmonic 69.27 112.93   # SOURCE4 6 0.3945
+    angle_coeff @angle:c2-nh-sy harmonic 61.76 121.13   # SOURCE4 10 0.5133
+    angle_coeff @angle:c3-nh-c3 harmonic 63.53 114.44   # SOURCE4 523 2.1428
+    angle_coeff @angle:c3-nh-ca harmonic 64.56 117.77   # SOURCE3 8 1.7521
+    angle_coeff @angle:c3-nh-cc harmonic 64.17 119.23   # CORR 163
+    angle_coeff @angle:c3-nh-cd harmonic 64.17 119.23   # CORR 163
+    angle_coeff @angle:c3-nh-cf harmonic 63.47 119.92   # SOURCE4 20 1.8571
+    angle_coeff @angle:c3-nh-cz harmonic 63.01 125.51   # SOURCE4 12 0.5177
+    angle_coeff @angle:c3-nh-hn harmonic 46.46 114.95   # SOURCE3 19 2.4787
+    angle_coeff @angle:c3-nh-n2 harmonic 67.89 112.35   # SOURCE3 9 4.0058
+    angle_coeff @angle:c3-nh-n harmonic 67.10 111.71   # SOURCE4 6 2.4251
+    angle_coeff @angle:c3-nh-na harmonic 66.92 112.43   # SOURCE4 8 1.4219
+    angle_coeff @angle:c3-nh-p2 harmonic 77.12 123.35   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-nh-sy harmonic 61.91 116.12   # SOURCE4 13 1.2830
+    angle_coeff @angle:ca-nh-ca harmonic 64.34 127.46   # SOURCE3 2 0.0002
+    angle_coeff @angle:ca-nh-cc harmonic 63.77 129.77   # CORR 38
+    angle_coeff @angle:ca-nh-cd harmonic 63.77 129.77   # CORR 38
+    angle_coeff @angle:ca-nh-cl harmonic 57.67 113.15   # SOURCE3 1 0.0000
+    angle_coeff @angle:ca-nh-cx harmonic 63.11 123.63   # SOURCE4 36 0.5899
+    angle_coeff @angle:ca-nh-f harmonic 67.90 106.09   # SOURCE3 3 1.0660
+    angle_coeff @angle:ca-nh-hn harmonic 49.08 116.13   # SOURCE4 1780 1.2853
+    angle_coeff @angle:ca-nh-i harmonic 55.55 117.83   # SOURCE3 1 0.0000
+    angle_coeff @angle:ca-nh-n1 harmonic 69.37 117.13   # HF/6-31G* 1
+    angle_coeff @angle:ca-nh-n2 harmonic 67.82 121.11   # SOURCE4 19 0.9700
+    angle_coeff @angle:ca-nh-n3 harmonic 68.18 114.21   # SOURCE3 6 2.2412
+    angle_coeff @angle:ca-nh-n4 harmonic 68.56 108.94   # SOURCE3 5 0.6562
+    angle_coeff @angle:ca-nh-n harmonic 68.07 116.15   # SOURCE4 12 0.8135
+    angle_coeff @angle:ca-nh-na harmonic 68.58 114.54   # SOURCE3 8 0.7807
+    angle_coeff @angle:ca-nh-nh harmonic 68.49 114.87   # SOURCE3 6 2.1432
+    angle_coeff @angle:ca-nh-no harmonic 69.19 113.92   # SOURCE3 4 2.9561
+    angle_coeff @angle:ca-nh-o harmonic 69.64 121.92   # SOURCE3 2 3.9630
+    angle_coeff @angle:ca-nh-oh harmonic 69.15 112.80   # SOURCE3 1 0.0000
+    angle_coeff @angle:ca-nh-os harmonic 69.93 110.17   # SOURCE3 3 0.6448
+    angle_coeff @angle:ca-nh-p2 harmonic 77.99 125.27   # SOURCE3 8 5.1798
+    angle_coeff @angle:ca-nh-p3 harmonic 76.07 125.70   # SOURCE3 3 5.7796
+    angle_coeff @angle:ca-nh-p4 harmonic 77.43 124.01   # SOURCE3 3 2.5810
+    angle_coeff @angle:ca-nh-p5 harmonic 78.16 125.61   # SOURCE3 3 0.5287
+    angle_coeff @angle:ca-nh-s4 harmonic 62.13 115.62   # SOURCE3 3 0.3434
+    angle_coeff @angle:ca-nh-s6 harmonic 61.56 123.53   # SOURCE4 33 2.0385
+    angle_coeff @angle:ca-nh-s harmonic 59.38 122.54   # SOURCE3 3 2.7001
+    angle_coeff @angle:ca-nh-sh harmonic 61.78 121.41   # SOURCE3 1 0.0000
+    angle_coeff @angle:ca-nh-ss harmonic 61.75 121.50   # SOURCE3 3 2.6255
+    angle_coeff @angle:ca-nh-sy harmonic 60.64 125.26   # SOURCE4 41 1.7517
+    angle_coeff @angle:cc-nh-cx harmonic 63.09 123.72   # CORR 58
+    angle_coeff @angle:cc-nh-hn harmonic 48.86 117.16   # SOURCE3 11 2.6137
+    angle_coeff @angle:cc-nh-n2 harmonic 68.23 119.66   # SOURCE4 5 1.3903
+    angle_coeff @angle:cc-nh-sy harmonic 61.22 122.91   # SOURCE4 23 1.2029
+    angle_coeff @angle:cd-nh-cx harmonic 63.09 123.72   # CORR 58
+    angle_coeff @angle:cd-nh-hn harmonic 48.86 117.16   # SOURCE3 11 2.6137
+    angle_coeff @angle:ce-nh-hn harmonic 48.38 115.62   # CORR 203
+    angle_coeff @angle:ce-nh-o harmonic 66.85 129.43   # CORR 2
+    angle_coeff @angle:ce-nh-sy harmonic 63.58 112.97   # SOURCE4 7 1.0636
+    angle_coeff @angle:cf-nh-hn harmonic 48.38 115.62   # CORR 203
+    angle_coeff @angle:cf-nh-o harmonic 66.85 129.43   # CORR 2
+    angle_coeff @angle:cl-nh-cl harmonic 54.43 106.60   # SOURCE3 1
+    angle_coeff @angle:cl-nh-hn harmonic 40.07 104.14   # SOURCE3 1 0.0000
+    angle_coeff @angle:cx-nh-cx harmonic 86.53 62.02   # SOURCE4 45 0.6189
+    angle_coeff @angle:cx-nh-hn harmonic 45.79 118.89   # SOURCE4 8 0.1391
+    angle_coeff @angle:cz-nh-hn harmonic 48.79 121.24   # SOURCE4 40 0.5682
+    angle_coeff @angle:f-nh-f harmonic 66.93 101.70   # SOURCE3 1 0.0000
+    angle_coeff @angle:f-nh-hn harmonic 49.80 101.23   # SOURCE3 1 0.0000
+    angle_coeff @angle:hn-nh-hn harmonic 40.05 114.85   # SOURCE4 1108 2.0811
+    angle_coeff @angle:hn-nh-i harmonic 36.55 107.57   # SOURCE3 1 0.0000
+    angle_coeff @angle:hn-nh-n1 harmonic 52.31 110.57   # HF/6-31G* 1
+    angle_coeff @angle:hn-nh-n2 harmonic 50.08 118.22   # SOURCE4 75 2.3319
+    angle_coeff @angle:hn-nh-n3 harmonic 50.05 109.12   # SOURCE3 5 2.3680
+    angle_coeff @angle:hn-nh-n4 harmonic 49.69 104.40   # SOURCE3 3 0.5056
+    angle_coeff @angle:hn-nh-n harmonic 50.89 107.96   # SOURCE4 16 1.2025
+    angle_coeff @angle:hn-nh-na harmonic 50.95 107.91   # SOURCE3 26 1.5528
+    angle_coeff @angle:hn-nh-nh harmonic 50.32 110.64   # SOURCE4 8 1.3390
+    angle_coeff @angle:hn-nh-no harmonic 50.99 109.93   # SOURCE4 7 0.2027
+    angle_coeff @angle:hn-nh-o harmonic 52.99 116.45   # SOURCE3 2 0.6063
+    angle_coeff @angle:hn-nh-oh harmonic 51.13 106.55   # SOURCE4 8 0.4590
+    angle_coeff @angle:hn-nh-os harmonic 51.51 104.76   # SOURCE3 3 0.4883
+    angle_coeff @angle:hn-nh-p2 harmonic 54.38 118.18   # SOURCE3 21 3.6927
+    angle_coeff @angle:hn-nh-p3 harmonic 53.06 116.19   # SOURCE3 3 3.0539
+    angle_coeff @angle:hn-nh-p4 harmonic 54.74 112.60   # SOURCE3 3 0.8237
+    angle_coeff @angle:hn-nh-p5 harmonic 55.35 115.26   # SOURCE3 3 0.9168
+    angle_coeff @angle:hn-nh-s4 harmonic 43.06 107.48   # SOURCE3 3 1.3960
+    angle_coeff @angle:hn-nh-s harmonic 40.81 114.37   # SOURCE3 1 0.0000
+    angle_coeff @angle:hn-nh-s6 harmonic 44.04 109.98   # SOURCE4 29 0.7478
+    angle_coeff @angle:hn-nh-sh harmonic 43.27 112.25   # SOURCE3 1 0.0000
+    angle_coeff @angle:hn-nh-ss harmonic 42.95 113.89   # SOURCE3 3 1.4030
+    angle_coeff @angle:hn-nh-sy harmonic 43.28 111.23   # SOURCE4 62 1.1413
+    angle_coeff @angle:i-nh-i harmonic 59.80 115.82   # SOURCE3 1
+    angle_coeff @angle:n1-nh-n1 harmonic 75.13 106.71   # HF/6-31G* 1
+    angle_coeff @angle:n2-nh-n2 harmonic 70.76 117.50   # SOURCE3 2 1.1907
+    angle_coeff @angle:n2-nh-n3 harmonic 69.63 115.54   # SOURCE3 1 0.0000
+    angle_coeff @angle:n2-nh-o harmonic 70.40 126.06   # SOURCE3 1 0.0000
+    angle_coeff @angle:n3-nh-n3 harmonic 69.52 110.98   # SOURCE3 1 0.0000
+    angle_coeff @angle:n4-nh-n4 harmonic 68.15 108.36   # SOURCE3 1 0.0000
+    angle_coeff @angle:na-nh-na harmonic 70.14 112.01   # SOURCE3 1 0.0000
+    angle_coeff @angle:hn-n-hn harmonic 39.73 117.85   # SOURCE3 15 2.3694
+    angle_coeff @angle:nh-nh-nh harmonic 70.07 112.23   # SOURCE3 1 0.0000
+    angle_coeff @angle:hn-n-i harmonic 36.08 117.24   # SOURCE3 2 0.4435
+    angle_coeff @angle:hn-n-n2 harmonic 49.62 118.33   # SOURCE3 5 2.2377
+    angle_coeff @angle:hn-n-n3 harmonic 48.69 117.22   # SOURCE4 37 1.3737
+    angle_coeff @angle:hn-n-n4 harmonic 48.90 112.68   # SOURCE3 3 1.9746
+    angle_coeff @angle:hn-n-n harmonic 50.14 113.12   # SOURCE3 7 3.2954
+    angle_coeff @angle:hn-n-na harmonic 50.40 113.55   # SOURCE3 8 1.9324
+    angle_coeff @angle:hn-n-nc harmonic 50.74 115.24   # SOURCE4 10 0.4966
+    angle_coeff @angle:hn-n-nh harmonic 49.74 113.13   # SOURCE4 12 1.2125
+    angle_coeff @angle:hn-n-no harmonic 48.71 110.11   # SOURCE3 1 0.0000
+    angle_coeff @angle:hn-n-o harmonic 53.83 116.32   # SOURCE3 2 0.0175
+    angle_coeff @angle:n-nh-o harmonic 72.07 115.63   # SOURCE3 1
+    angle_coeff @angle:hn-n-oh harmonic 50.33 110.71   # SOURCE4 46 1.1278
+    angle_coeff @angle:no-nh-no harmonic 72.07 108.55   # SOURCE3 1 0.0000
+    angle_coeff @angle:hn-n-os harmonic 50.52 109.82   # SOURCE4 12 0.6996
+    angle_coeff @angle:hn-n-p2 harmonic 52.51 118.05   # SOURCE3 7 3.0564
+    angle_coeff @angle:hn-n-p3 harmonic 50.93 119.63   # SOURCE3 2 0.0000
+    angle_coeff @angle:hn-n-p4 harmonic 53.00 115.71   # SOURCE3 1 0.0000
+    angle_coeff @angle:hn-n-p5 harmonic 54.50 113.20   # SOURCE4 6 1.0341
+    angle_coeff @angle:hn-n-s4 harmonic 41.18 112.46   # SOURCE3 1 0.0000
+    angle_coeff @angle:hn-n-s harmonic 41.14 114.92   # SOURCE3 2 0.0260
+    angle_coeff @angle:hn-n-s6 harmonic 43.06 112.18   # SOURCE4 6 0.6101
+    angle_coeff @angle:hn-n-sh harmonic 42.19 114.91   # SOURCE3 1 0.0000
+    angle_coeff @angle:hn-n-ss harmonic 42.36 115.60   # SOURCE3 3 0.6414
+    angle_coeff @angle:hn-n-sy harmonic 43.02 112.34   # SOURCE4 38 0.6039
+    angle_coeff @angle:oh-nh-oh harmonic 72.15 106.27   # SOURCE3 1
+    angle_coeff @angle:o-nh-o harmonic 72.24 128.06   # SOURCE3 1
+    angle_coeff @angle:os-nh-os harmonic 72.41 105.27   # SOURCE3 1
+    angle_coeff @angle:p2-nh-p2 harmonic 98.07 127.33   # SOURCE3 2 2.7857
+    angle_coeff @angle:p3-nh-p3 harmonic 96.03 125.08   # SOURCE3 1
+    angle_coeff @angle:p5-nh-p5 harmonic 104.72 112.76   # SOURCE3 1
+    angle_coeff @angle:s4-nh-s4 harmonic 62.56 112.39   # SOURCE3 1
+    angle_coeff @angle:s6-nh-s6 harmonic 62.35 120.27   # SOURCE3 1
+    angle_coeff @angle:sh-nh-sh harmonic 62.26 119.00   # SOURCE3 1
+    angle_coeff @angle:s-nh-s harmonic 59.67 118.73   # SOURCE3 1 0.0000
+    angle_coeff @angle:ss-nh-ss harmonic 62.19 119.25   # SOURCE3 1
+    angle_coeff @angle:i-n-i harmonic 60.66 118.20   # SOURCE3 1 0.0000
+    angle_coeff @angle:n2-n-n2 harmonic 70.16 116.89   # SOURCE3 1 0.0000
+    angle_coeff @angle:n3-n-n3 harmonic 68.02 117.94   # SOURCE3 1 0.0000
+    angle_coeff @angle:n4-n-n4 harmonic 68.42 112.69   # SOURCE3 1 0.0000
+    angle_coeff @angle:na-n-na harmonic 69.61 117.38   # SOURCE3 1 0.0000
+    angle_coeff @angle:nc-n-nc harmonic 71.04 116.41   # CORR 2
+    angle_coeff @angle:nc-n-p2 harmonic 80.69 117.21   # CORR 2
+    angle_coeff @angle:nc-n-pc harmonic 80.42 117.21   # CORR 2
+    angle_coeff @angle:nd-n-nd harmonic 71.04 116.41   # CORR 2
+    angle_coeff @angle:nd-n-p2 harmonic 80.69 117.21   # CORR 2
+    angle_coeff @angle:nd-n-pd harmonic 80.42 117.21   # CORR 2
+    angle_coeff @angle:nh-n-nh harmonic 69.10 115.18   # SOURCE3 1 0.0000
+    angle_coeff @angle:n-n-n harmonic 69.89 114.62   # SOURCE3 1 0.0000
+    angle_coeff @angle:no-n-no harmonic 68.52 108.66   # SOURCE3 1 0.0000
+    angle_coeff @angle:br-no-o harmonic 58.48 113.19   # SOURCE3 2 0.0000
+    angle_coeff @angle:c1-no-o harmonic 71.34 116.63   # SOURCE3 6 0.0000
+    angle_coeff @angle:c2-no-o harmonic 69.87 116.87   # SOURCE3 8 0.4200
+    angle_coeff @angle:c3-no-o harmonic 66.96 116.56   # SOURCE3 6 0.3959
+    angle_coeff @angle:ca-no-o harmonic 68.74 118.10   # SOURCE3 10 1.1524
+    angle_coeff @angle:cc-no-o harmonic 70.34 117.52   # SOURCE4 198 0.6255
+    angle_coeff @angle:cl-no-o harmonic 57.30 115.08   # SOURCE3 2 0.0000
+    angle_coeff @angle:c-no-o harmonic 67.10 115.26   # SOURCE3 1
+    angle_coeff @angle:hn-no-o harmonic 55.31 115.49   # SOURCE3 2 0.0000
+    angle_coeff @angle:oh-n-oh harmonic 72.05 107.26   # SOURCE3 1 0.0000
+    angle_coeff @angle:i-no-o harmonic 54.60 116.31   # SOURCE3 2 0.0000
+    angle_coeff @angle:n1-no-o harmonic 73.78 115.00   # HF/6-31G* 1
+    angle_coeff @angle:n2-no-o harmonic 65.79 115.10   # SOURCE2 2 2.4000
+    angle_coeff @angle:n3-no-o harmonic 72.01 115.56   # SOURCE3 6 0.6427
+    angle_coeff @angle:n4-no-o harmonic 72.87 109.00   # SOURCE3 2 0.0000
+    angle_coeff @angle:na-no-o harmonic 72.24 115.49   # SOURCE3 18 0.5640
+    angle_coeff @angle:nh-no-o harmonic 74.08 115.71   # SOURCE3 8 0.4811
+    angle_coeff @angle:n-no-o harmonic 71.67 115.41   # SOURCE3 8 0.3748
+    angle_coeff @angle:no-no-o harmonic 59.92 112.38   # SOURCE3 4 0.0000
+    angle_coeff @angle:o-n-o harmonic 73.39 128.61   # SOURCE3 3 1.0626
+    angle_coeff @angle:o-no-o harmonic 77.15 125.13   # SOURCE4 461 0.7605
+    angle_coeff @angle:o-no-oh harmonic 74.09 114.70   # SOURCE3 2 0.0000
+    angle_coeff @angle:o-no-os harmonic 73.71 114.01   # SOURCE3 8 0.9778
+    angle_coeff @angle:o-no-p2 harmonic 82.07 117.38   # SOURCE3 20 0.8083
+    angle_coeff @angle:o-no-p3 harmonic 77.73 116.78   # SOURCE3 6 0.4929
+    angle_coeff @angle:o-no-p4 harmonic 76.69 116.64   # SOURCE3 6 0.0089
+    angle_coeff @angle:o-no-p5 harmonic 78.18 116.69   # SOURCE3 8 0.4507
+    angle_coeff @angle:o-no-s4 harmonic 57.15 114.49   # SOURCE3 6 0.5674
+    angle_coeff @angle:o-no-s6 harmonic 57.79 114.39   # SOURCE3 6 0.8311
+    angle_coeff @angle:o-no-s harmonic 64.05 119.81   # SOURCE3 4 0.0042
+    angle_coeff @angle:o-no-sh harmonic 62.94 116.10   # SOURCE3 2 0.0000
+    angle_coeff @angle:o-no-ss harmonic 62.27 115.58   # SOURCE3 6 0.5860
+    angle_coeff @angle:os-n-os harmonic 72.28 106.53   # SOURCE3 1 0.0000
+    angle_coeff @angle:p2-n-p2 harmonic 98.03 119.62   # SOURCE3 1
+    angle_coeff @angle:p3-n-p3 harmonic 100.67 108.73   # SOURCE3 3 0.2591
+    angle_coeff @angle:p4-n-p4 harmonic 102.85 108.55   # SOURCE3 1
+    angle_coeff @angle:p5-n-p5 harmonic 108.79 99.99   # SOURCE3 1
+    angle_coeff @angle:pc-n-pc harmonic 97.64 119.62   # SOURCE3 1 0.0000
+    angle_coeff @angle:pd-n-pd harmonic 97.64 119.62   # SOURCE3 1 same_as_pc-n-pc
+    angle_coeff @angle:s4-n-s4 harmonic 61.03 113.75   # SOURCE3 1 0.0000
+    angle_coeff @angle:s6-n-s6 harmonic 61.82 119.68   # SOURCE3 1 0.0000
+    angle_coeff @angle:sh-n-sh harmonic 61.53 119.03   # SOURCE3 1 0.0000
+    angle_coeff @angle:s-n-s harmonic 58.48 126.00   # SOURCE3 1
+    angle_coeff @angle:ss-n-ss harmonic 62.06 118.49   # SOURCE3 1 0.0000
+    angle_coeff @angle:br-oh-ho harmonic 42.15 101.60   # SOURCE3 1 0.0000
+    angle_coeff @angle:c1-oh-ho harmonic 50.20 108.76   # SOURCE3 1 0.0000
+    angle_coeff @angle:c2-oh-ho harmonic 49.91 108.98   # SOURCE3 6 2.2379
+    angle_coeff @angle:c3-oh-ho harmonic 47.09 108.16   # SOURCE3 42 1.3034
+    angle_coeff @angle:ca-oh-ho harmonic 48.85 109.47   # SOURCE3 7 1.0405
+    angle_coeff @angle:cc-oh-ho harmonic 49.96 107.06   # CORR 117
+    angle_coeff @angle:cd-oh-ho harmonic 49.96 107.06   # CORR 117
+    angle_coeff @angle:ce-oh-ho harmonic 49.85 106.95   # CORR 34
+    angle_coeff @angle:cf-oh-ho harmonic 49.85 106.95   # CORR 34
+    angle_coeff @angle:c-oh-ho harmonic 51.19 107.37   # SOURCE3 34 1.6830
+    angle_coeff @angle:cl-oh-ho harmonic 40.51 102.40   # SOURCE2 1 0.0000
+    angle_coeff @angle:cx-oh-ho harmonic 49.64 106.17   # SOURCE3 3 0.0644
+    angle_coeff @angle:cy-oh-ho harmonic 47.62 107.32   # SOURCE4 5 0.4955
+    angle_coeff @angle:f-oh-ho harmonic 48.47 96.80   # SOURCE2 1 0.0000
+    angle_coeff @angle:ho-oh-ho harmonic 41.93 104.80   # SOURCE2 1 0.0000
+    angle_coeff @angle:ho-oh-i harmonic 35.67 107.98   # SOURCE3 2 0.0000
+    angle_coeff @angle:ho-oh-n1 harmonic 52.55 107.81   # HF/6-31G* 1
+    angle_coeff @angle:ho-oh-n2 harmonic 50.57 102.74   # SOURCE3 9 2.1286
+    angle_coeff @angle:ho-oh-n3 harmonic 50.61 102.33   # SOURCE3 5 1.2591
+    angle_coeff @angle:ho-oh-n4 harmonic 49.44 106.63   # SOURCE3 3 0.2770
+    angle_coeff @angle:ho-oh-n harmonic 50.46 101.03   # SOURCE3 6 1.4086
+    angle_coeff @angle:ho-oh-na harmonic 50.24 103.71   # SOURCE3 9 1.2590
+    angle_coeff @angle:ho-oh-nh harmonic 49.97 102.42   # SOURCE4 15 0.6819
+    angle_coeff @angle:ho-oh-no harmonic 50.31 102.17   # SOURCE3 1 0.0000
+    angle_coeff @angle:ho-oh-o harmonic 47.26 100.87   # SOURCE3 1
+    angle_coeff @angle:ho-oh-oh harmonic 49.34 98.72   # SOURCE3 2 0.0000
+    angle_coeff @angle:ho-oh-os harmonic 49.58 99.69   # SOURCE4 18 0.3384
+    angle_coeff @angle:ho-oh-p2 harmonic 55.87 109.45   # SOURCE3 8 3.3491
+    angle_coeff @angle:ho-oh-p3 harmonic 53.84 110.64   # SOURCE3 3 0.5191
+    angle_coeff @angle:ho-oh-p4 harmonic 55.27 110.19   # SOURCE3 4 0.2372
+    angle_coeff @angle:ho-oh-p5 harmonic 55.88 110.14   # SOURCE3 92 3.8033
+    angle_coeff @angle:ho-oh-py harmonic 56.18 110.73   # SOURCE3 79 1.7835
+    angle_coeff @angle:ho-oh-s4 harmonic 42.77 106.76   # SOURCE4 9 0.4035
+    angle_coeff @angle:ho-oh-s harmonic 40.86 100.15   # SOURCE3 2 0.0000
+    angle_coeff @angle:ho-oh-s6 harmonic 45.46 109.20   # SOURCE3 13 0.1856
+    angle_coeff @angle:ho-oh-sh harmonic 42.97 106.24   # SOURCE3 2 0.0661
+    angle_coeff @angle:ho-oh-ss harmonic 43.10 107.06   # SOURCE3 4 0.9967
+    angle_coeff @angle:ho-oh-sy harmonic 44.20 106.41   # SOURCE4 33 0.3729
+    angle_coeff @angle:br-os-br harmonic 65.08 110.63   # SOURCE3 1 0.0000
+    angle_coeff @angle:c1-os-c1 harmonic 66.99 115.02   # SOURCE3 1 0.0000
+    angle_coeff @angle:c1-os-c3 harmonic 64.47 113.39   # SOURCE3 1 0.0000
+    angle_coeff @angle:c2-os-c2 harmonic 65.95 113.14   # SOURCE3 6 2.1932
+    angle_coeff @angle:c2-os-c3 harmonic 64.21 112.09   # SOURCE3 7 4.1809
+    angle_coeff @angle:c2-os-ca harmonic 65.43 113.59   # SOURCE3 1 0.0000
+    angle_coeff @angle:c2-os-n2 harmonic 64.91 118.13   # SOURCE3 1 0.0000
+    angle_coeff @angle:c2-os-na harmonic 68.21 103.85   # SOURCE3 4 0.6297
+    angle_coeff @angle:c2-os-os harmonic 68.35 102.77   # SOURCE3 1 0.0000
+    angle_coeff @angle:c2-os-p5 harmonic 77.31 126.37   # SOURCE4 7 1.7939
+    angle_coeff @angle:c2-os-ss harmonic 63.08 108.13   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-os-c3 harmonic 62.39 112.45   # SOURCE4 1293 1.6468
+    angle_coeff @angle:c3-os-ca harmonic 62.27 117.97   # SOURCE4 2495 1.4576
+    angle_coeff @angle:c3-os-cc harmonic 62.50 117.33   # CORR 248
+    angle_coeff @angle:c3-os-cd harmonic 62.50 117.33   # CORR 248
+    angle_coeff @angle:c3-os-ce harmonic 62.79 116.05   # CORR 37
+    angle_coeff @angle:c3-os-cf harmonic 62.79 116.05   # CORR 37
+    angle_coeff @angle:c3-os-cl harmonic 56.20 110.50   # SOURCE2 1 0.0000
+    angle_coeff @angle:c3-os-cy harmonic 61.67 115.65   # SOURCE4 5 0.2390
+    angle_coeff @angle:c3-os-i harmonic 54.88 113.70   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-os-n1 harmonic 66.31 113.50   # HF/6-31G* 1
+    angle_coeff @angle:c3-os-n2 harmonic 65.92 108.12   # SOURCE3 7 0.3048
+    angle_coeff @angle:c3-os-n3 harmonic 64.52 110.28   # SOURCE4 14 1.9026
+    angle_coeff @angle:c3-os-n4 harmonic 64.88 110.50   # SOURCE3 3 0.5426
+    angle_coeff @angle:c3-os-n harmonic 65.40 109.52   # SOURCE4 14 0.6827
+    angle_coeff @angle:c3-os-na harmonic 64.54 109.91   # SOURCE3 9 1.8268
+    angle_coeff @angle:c3-os-nc harmonic 64.80 112.73   # SOURCE3 2 1.0358
+    angle_coeff @angle:c3-os-nd harmonic 64.80 112.73   # SOURCE3 2 same_as_c3-os-nc
+    angle_coeff @angle:c3-os-nh harmonic 65.22 109.69   # SOURCE4 8 0.1662
+    angle_coeff @angle:c3-os-no harmonic 63.89 113.80   # SOURCE4 42 0.2726
+    angle_coeff @angle:c3-os-o harmonic 65.62 103.00   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-os-oh harmonic 65.24 107.97   # SOURCE4 11 0.4333
+    angle_coeff @angle:c3-os-os harmonic 65.89 105.01   # SOURCE3 7 0.6328
+    angle_coeff @angle:c3-os-p2 harmonic 80.24 115.47   # SOURCE3 8 2.6374
+    angle_coeff @angle:c3-os-p3 harmonic 76.51 115.97   # SOURCE3 3 0.3597
+    angle_coeff @angle:c3-os-p4 harmonic 77.59 117.48   # SOURCE3 4 0.3850
+    angle_coeff @angle:c3-os-p5 harmonic 78.48 118.00   # SOURCE3 31 1.2882
+    angle_coeff @angle:c3-os-py harmonic 78.07 117.80   # SOURCE3 16 0.9654
+    angle_coeff @angle:c3-os-s4 harmonic 61.32 111.50   # SOURCE3 6 1.4240
+    angle_coeff @angle:c3-os-s6 harmonic 63.21 115.79   # SOURCE4 60 1.2588
+    angle_coeff @angle:c3-os-s harmonic 59.28 109.55   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-os-sh harmonic 61.67 112.82   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-os-ss harmonic 60.74 113.19   # SOURCE3 3 0.2455
+    angle_coeff @angle:ca-os-ca harmonic 63.31 119.95   # SOURCE4 107 1.6535
+    angle_coeff @angle:ca-os-cc harmonic 67.21 106.65   # CORR 62
+    angle_coeff @angle:ca-os-cd harmonic 67.21 106.65   # CORR 62
+    angle_coeff @angle:ca-os-n3 harmonic 65.39 112.19   # SOURCE3 1 0.0000
+    angle_coeff @angle:ca-os-na harmonic 66.47 108.24   # SOURCE3 1 0.0000
+    angle_coeff @angle:ca-os-nc harmonic 66.09 113.68   # SOURCE3 2
+    angle_coeff @angle:ca-os-nd harmonic 66.09 113.68   # SOURCE3 2
+    angle_coeff @angle:ca-os-p5 harmonic 77.96 123.42   # SOURCE4 54 1.1358
+    angle_coeff @angle:ca-os-s6 harmonic 63.95 116.97   # SOURCE4 15 0.9514
+    angle_coeff @angle:c-os-c2 harmonic 64.91 118.02   # SOURCE4 7 0.3666
+    angle_coeff @angle:c-os-c3 harmonic 63.63 115.14   # SOURCE3 17 1.8967
+    angle_coeff @angle:c-os-c harmonic 64.54 120.64   # SOURCE4 7 1.5114
+    angle_coeff @angle:c-os-ca harmonic 63.75 120.87   # SOURCE4 257 1.7209
+    angle_coeff @angle:c-os-cc harmonic 64.15 119.62   # SOURCE3 5 6.0675
+    angle_coeff @angle:cc-os-cc harmonic 67.27 106.69   # CORR 252
+    angle_coeff @angle:cc-os-cd harmonic 63.80 118.62   # SOURCE4 14 1.9764
+    angle_coeff @angle:c-os-cd harmonic 64.15 119.62   # SOURCE3 5 6.0675
+    angle_coeff @angle:cc-os-na harmonic 65.51 111.66   # SOURCE3 28 4.1343
+    angle_coeff @angle:cc-os-nc harmonic 68.12 107.23   # SOURCE3 6 2.7507
+    angle_coeff @angle:cc-os-os harmonic 66.27 108.47   # SOURCE3 2 0.0000
+    angle_coeff @angle:cc-os-ss harmonic 59.85 119.59   # SOURCE3 1 0.0000
+    angle_coeff @angle:c-os-cy harmonic 71.75 91.10   # SOURCE3 2 0.0155
+    angle_coeff @angle:cd-os-cd harmonic 67.27 106.69   # CORR 252
+    angle_coeff @angle:cd-os-na harmonic 65.51 111.66   # SOURCE3 28 4.1343
+    angle_coeff @angle:cd-os-nd harmonic 68.12 107.23   # SOURCE3 6 2.7507
+    angle_coeff @angle:cd-os-os harmonic 66.27 108.47   # SOURCE3 2 same_as_cc-os-os
+    angle_coeff @angle:cd-os-ss harmonic 59.85 119.59   # SOURCE3 1 same_as_cc-os-ss
+    angle_coeff @angle:cl-os-cl harmonic 52.29 110.76   # SOURCE3 2 0.0000
+    angle_coeff @angle:c-os-n2 harmonic 66.95 112.08   # SOURCE4 6 0.1154
+    angle_coeff @angle:c-os-n harmonic 66.83 112.10   # SOURCE4 6 0.6163
+    angle_coeff @angle:c-os-oh harmonic 66.50 110.50   # SOURCE3 1 0.0000
+    angle_coeff @angle:c-os-os harmonic 66.25 110.28   # SOURCE4 10 1.3612
+    angle_coeff @angle:c-os-p5 harmonic 78.89 122.10   # SOURCE4 5 0.5870
+    angle_coeff @angle:c-os-sy harmonic 61.85 113.49   # SOURCE3 1 0.0000
+    angle_coeff @angle:cx-os-cx harmonic 85.27 61.82   # SOURCE4 107 0.1793
+    angle_coeff @angle:cx-os-n harmonic 88.98 59.99   # SOURCE3 1 0.0000
+    angle_coeff @angle:cx-os-os harmonic 90.38 56.52   # SOURCE3 2 0.0000
+    angle_coeff @angle:cy-os-cy harmonic 68.81 93.40   # SOURCE2 2 1.4000
+    angle_coeff @angle:f-os-f harmonic 63.94 103.30   # SOURCE2 1 0.0000
+    angle_coeff @angle:f-os-os harmonic 63.94 109.50   # SOURCE2 1 0.0000
+    angle_coeff @angle:i-os-i harmonic 58.06 115.67   # SOURCE3 1 0.0000
+    angle_coeff @angle:n1-os-n1 harmonic 70.28 117.79   # HF/6-31G* 1
+    angle_coeff @angle:n2-os-n2 harmonic 68.76 106.83   # SOURCE3 1 0.0000
+    angle_coeff @angle:n2-os-s6 harmonic 66.63 111.30   # SOURCE4 7 0.5651
+    angle_coeff @angle:n3-os-n3 harmonic 67.76 104.88   # SOURCE3 1 0.0000
+    angle_coeff @angle:n4-os-n4 harmonic 65.66 114.68   # SOURCE3 1 0.0000
+    angle_coeff @angle:na-os-na harmonic 66.10 109.59   # SOURCE3 1 0.0000
+    angle_coeff @angle:na-os-ss harmonic 64.75 104.34   # SOURCE3 1 0.0000
+    angle_coeff @angle:nc-os-nc harmonic 68.17 110.40   # SOURCE2 1 0.0000
+    angle_coeff @angle:nc-os-ss harmonic 63.38 110.97   # SOURCE3 1 0.0000
+    angle_coeff @angle:nd-os-nd harmonic 68.17 110.40   # SOURCE2 1 same_as_nc-os-nc
+    angle_coeff @angle:nd-os-ss harmonic 63.38 110.97   # SOURCE3 1 same_as_nc-os-ss
+    angle_coeff @angle:nh-os-nh harmonic 67.81 108.29   # SOURCE3 1 0.0000
+    angle_coeff @angle:n-os-n harmonic 68.08 108.31   # SOURCE3 1 0.0000
+    angle_coeff @angle:no-os-no harmonic 66.40 111.86   # SOURCE3 1 0.0000
+    angle_coeff @angle:n-os-s6 harmonic 65.87 113.62   # SOURCE4 5 0.0928
+    angle_coeff @angle:o-os-o harmonic 62.76 114.68   # SOURCE3 1 0.0000
+    angle_coeff @angle:p2-os-p2 harmonic 103.59 120.02   # SOURCE3 1 0.0000
+    angle_coeff @angle:p2-os-p5 harmonic 108.26 107.86   # SOURCE3 1 0.0000
+    angle_coeff @angle:p3-os-p3 harmonic 96.17 121.22   # SOURCE3 1 0.0000
+    angle_coeff @angle:p3-os-py harmonic 105.11 105.58   # SOURCE3 1 0.0000
+    angle_coeff @angle:p5-os-p5 harmonic 99.18 126.25   # SOURCE3 1 0.0000
+    angle_coeff @angle:s4-os-s4 harmonic 62.09 111.63   # SOURCE3 1 0.0000
+    angle_coeff @angle:s6-os-s6 harmonic 64.77 119.07   # SOURCE3 2 0.4318
+    angle_coeff @angle:sh-os-sh harmonic 61.15 118.95   # SOURCE3 1 0.0000
+    angle_coeff @angle:s-os-s harmonic 56.98 118.08   # SOURCE3 1 0.0000
+    angle_coeff @angle:ss-os-ss harmonic 60.82 115.64   # SOURCE3 1 0.0000
+    angle_coeff @angle:br-p2-br harmonic 40.68 108.60   # SOURCE3 1
+    angle_coeff @angle:br-p2-c2 harmonic 39.43 102.32   # SOURCE3 2 0.0146
+    angle_coeff @angle:br-p2-n2 harmonic 40.42 103.33   # SOURCE3 1 0.0000
+    angle_coeff @angle:br-p2-o harmonic 39.43 110.87   # SOURCE3 1 0.0000
+    angle_coeff @angle:br-p2-p2 harmonic 50.16 115.46   # SOURCE3 4 7.8622
+    angle_coeff @angle:br-p2-s harmonic 40.59 110.52   # SOURCE3 1 0.0000
+    angle_coeff @angle:c1-p2-c1 harmonic 39.20 99.04   # SOURCE3 1
+    angle_coeff @angle:c1-p2-c2 harmonic 39.82 101.29   # SOURCE3 1
+    angle_coeff @angle:c1-p2-n2 harmonic 41.36 101.79   # SOURCE3 1
+    angle_coeff @angle:c1-p2-o harmonic 41.32 107.62   # SOURCE3 1
+    angle_coeff @angle:c1-p2-p2 harmonic 53.31 99.54   # SOURCE3 1
+    angle_coeff @angle:c1-p2-s harmonic 41.00 105.90   # SOURCE3 1
+    angle_coeff @angle:c2-p2-c2 harmonic 40.45 104.50   # SOURCE3 1
+    angle_coeff @angle:c2-p2-c3 harmonic 38.60 101.90   # SOURCE3 4 0.1132
+    angle_coeff @angle:c2-p2-ca harmonic 38.79 101.95   # SOURCE3 1
+    angle_coeff @angle:c2-p2-cl harmonic 35.61 102.72   # SOURCE3 2 0.0000
+    angle_coeff @angle:c2-p2-f harmonic 41.60 103.47   # SOURCE3 2 0.0136
+    angle_coeff @angle:c2-p2-hp harmonic 30.13 97.19   # SOURCE3 3 0.0216
+    angle_coeff @angle:c2-p2-i harmonic 33.85 101.94   # SOURCE3 2 0.0368
+    angle_coeff @angle:c2-p2-n2 harmonic 43.20 99.88   # SOURCE3 1
+    angle_coeff @angle:c2-p2-n3 harmonic 41.99 101.80   # SOURCE3 1
+    angle_coeff @angle:c2-p2-n4 harmonic 39.07 98.26   # SOURCE3 6 0.1522
+    angle_coeff @angle:c2-p2-n harmonic 40.89 103.28   # SOURCE3 4 3.3113
+    angle_coeff @angle:c2-p2-na harmonic 40.54 103.99   # SOURCE3 8 1.6834
+    angle_coeff @angle:c2-p2-nh harmonic 41.20 105.17   # SOURCE3 8 0.8263
+    angle_coeff @angle:c2-p2-no harmonic 41.91 97.97   # SOURCE3 3 0.4175
+    angle_coeff @angle:c2-p2-o harmonic 41.51 115.16   # SOURCE3 1
+    angle_coeff @angle:c2-p2-oh harmonic 42.50 102.89   # SOURCE3 3 0.8191
+    angle_coeff @angle:c2-p2-os harmonic 43.35 102.12   # SOURCE3 4 0.8783
+    angle_coeff @angle:c2-p2-p2 harmonic 54.72 99.56   # SOURCE3 1
+    angle_coeff @angle:c2-p2-p3 harmonic 48.11 99.27   # SOURCE3 4 1.1590
+    angle_coeff @angle:c2-p2-p4 harmonic 48.19 96.94   # SOURCE3 1
+    angle_coeff @angle:c2-p2-p5 harmonic 48.01 97.61   # SOURCE3 1
+    angle_coeff @angle:c2-p2-s4 harmonic 38.27 95.15   # SOURCE3 1
+    angle_coeff @angle:c2-p2-s6 harmonic 38.35 95.51   # SOURCE3 1
+    angle_coeff @angle:c2-p2-s harmonic 42.19 105.53   # SOURCE3 1
+    angle_coeff @angle:c2-p2-sh harmonic 40.19 101.49   # SOURCE3 3 0.0057
+    angle_coeff @angle:c2-p2-ss harmonic 40.19 101.81   # SOURCE3 4 0.5883
+    angle_coeff @angle:c3-p2-c3 harmonic 37.36 99.30   # SOURCE3 1
+    angle_coeff @angle:c3-p2-n2 harmonic 40.30 100.82   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-p2-o harmonic 40.10 106.72   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-p2-os harmonic 40.68 101.34   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-p2-p2 harmonic 51.78 100.48   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-p2-s harmonic 40.04 105.68   # SOURCE3 1 0.0000
+    angle_coeff @angle:ca-p2-ca harmonic 37.59 99.70   # SOURCE3 1
+    angle_coeff @angle:ca-p2-n2 harmonic 40.53 100.82   # SOURCE3 1
+    angle_coeff @angle:ca-p2-n harmonic 41.68 89.97   # SOURCE3 1
+    angle_coeff @angle:ca-p2-na harmonic 41.69 89.21   # SOURCE3 1
+    angle_coeff @angle:ca-p2-o harmonic 40.31 106.88   # SOURCE3 1
+    angle_coeff @angle:ca-p2-s harmonic 39.79 107.93   # SOURCE3 1
+    angle_coeff @angle:c-p2-c2 harmonic 38.89 97.30   # SOURCE3 1
+    angle_coeff @angle:c-p2-c harmonic 38.29 90.10   # SOURCE3 1
+    angle_coeff @angle:ce-p2-o harmonic 40.63 107.44   # SOURCE3 1
+    angle_coeff @angle:ce-p2-s harmonic 40.55 105.54   # SOURCE3 1
+    angle_coeff @angle:cf-p2-o harmonic 40.63 107.44   # SOURCE3 1 same_as_ce-p2-o
+    angle_coeff @angle:cf-p2-s harmonic 40.55 105.54   # SOURCE3 1 same_as_ce-p2-s
+    angle_coeff @angle:cl-p2-cl harmonic 32.00 108.70   # SOURCE3 1
+    angle_coeff @angle:cl-p2-n2 harmonic 36.67 103.38   # SOURCE3 1 0.0000
+    angle_coeff @angle:cl-p2-o harmonic 36.00 110.57   # SOURCE3 1 0.0000
+    angle_coeff @angle:cl-p2-p2 harmonic 47.78 103.11   # SOURCE3 1 0.0000
+    angle_coeff @angle:cl-p2-s harmonic 36.62 110.11   # SOURCE3 1 0.0000
+    angle_coeff @angle:f-p2-f harmonic 42.20 107.10   # SOURCE3 1
+    angle_coeff @angle:f-p2-n2 harmonic 43.59 103.57   # SOURCE3 1 0.0000
+    angle_coeff @angle:f-p2-o harmonic 43.81 110.61   # SOURCE3 1 0.0000
+    angle_coeff @angle:f-p2-p2 harmonic 54.54 103.48   # SOURCE3 1 0.0000
+    angle_coeff @angle:f-p2-s harmonic 41.15 114.71   # SOURCE3 2 5.2794
+    angle_coeff @angle:hp-p2-hp harmonic 22.84 98.76   # SOURCE3 1
+    angle_coeff @angle:hp-p2-n1 harmonic 31.08 95.18   # SOURCE3 2 1.5708
+    angle_coeff @angle:hp-p2-n2 harmonic 32.08 95.54   # SOURCE3 19 4.7352
+    angle_coeff @angle:hp-p2-ne harmonic 31.94 100.10   # SOURCE3 14 6.1290
+    angle_coeff @angle:hp-p2-nf harmonic 31.94 100.10   # SOURCE3 14 same_as_hp-p2-ne
+    angle_coeff @angle:hp-p2-o harmonic 32.04 105.58   # SOURCE3 1 0.0000
+    angle_coeff @angle:hp-p2-p2 harmonic 38.16 101.88   # SOURCE3 27 12.9535
+    angle_coeff @angle:hp-p2-p4 harmonic 32.69 94.51   # SOURCE3 1 0.0000
+    angle_coeff @angle:hp-p2-p5 harmonic 33.66 89.07   # SOURCE3 1 0.0000
+    angle_coeff @angle:hp-p2-pe harmonic 37.56 97.25   # SOURCE3 16 8.8916
+    angle_coeff @angle:hp-p2-pf harmonic 37.56 97.25   # SOURCE3 16 same_as_hp-p2-pe
+    angle_coeff @angle:hp-p2-s4 harmonic 26.33 89.99   # SOURCE3 1 0.0000
+    angle_coeff @angle:hp-p2-s harmonic 30.26 102.52   # SOURCE3 1 0.0000
+    angle_coeff @angle:hp-p2-s6 harmonic 26.74 88.13   # SOURCE3 1 0.0000
+    angle_coeff @angle:i-p2-i harmonic 35.75 104.16   # SOURCE3 1
+    angle_coeff @angle:i-p2-n2 harmonic 34.63 101.77   # SOURCE3 1 0.0000
+    angle_coeff @angle:i-p2-o harmonic 33.34 109.51   # SOURCE3 1 0.0000
+    angle_coeff @angle:i-p2-p2 harmonic 46.22 102.63   # SOURCE3 1 0.0000
+    angle_coeff @angle:i-p2-s harmonic 35.18 110.60   # SOURCE3 1 0.0000
+    angle_coeff @angle:n1-p2-n1 harmonic 46.52 86.22   # HF/6-31G* 1
+    angle_coeff @angle:n2-p2-n2 harmonic 45.62 98.00   # SOURCE3 1
+    angle_coeff @angle:n2-p2-n3 harmonic 44.14 100.42   # SOURCE3 1
+    angle_coeff @angle:n2-p2-n4 harmonic 41.53 93.42   # SOURCE3 1 0.0000
+    angle_coeff @angle:n2-p2-na harmonic 42.63 102.03   # SOURCE3 1 0.0000
+    angle_coeff @angle:n2-p2-nh harmonic 43.69 101.87   # SOURCE3 2 0.8491
+    angle_coeff @angle:n2-p2-no harmonic 43.64 98.12   # SOURCE3 1 0.0000
+    angle_coeff @angle:n2-p2-o harmonic 43.53 115.34   # SOURCE3 1
+    angle_coeff @angle:n2-p2-oh harmonic 43.02 109.72   # SOURCE3 1 0.0000
+    angle_coeff @angle:n2-p2-os harmonic 45.35 102.29   # SOURCE3 1 0.0000
+    angle_coeff @angle:n2-p2-p3 harmonic 49.55 99.51   # SOURCE3 1 0.0000
+    angle_coeff @angle:n2-p2-p4 harmonic 48.48 101.73   # SOURCE3 1
+    angle_coeff @angle:n2-p2-p5 harmonic 50.50 93.68   # SOURCE3 1
+    angle_coeff @angle:n2-p2-s4 harmonic 38.89 97.83   # SOURCE3 1
+    angle_coeff @angle:n2-p2-s6 harmonic 38.99 98.14   # SOURCE3 1
+    angle_coeff @angle:n2-p2-s harmonic 42.45 112.94   # SOURCE3 1
+    angle_coeff @angle:n2-p2-sh harmonic 41.75 100.82   # SOURCE3 1 0.0000
+    angle_coeff @angle:n2-p2-ss harmonic 41.64 101.76   # SOURCE3 1 0.0000
+    angle_coeff @angle:n3-p2-n3 harmonic 42.10 106.30   # SOURCE3 1
+    angle_coeff @angle:n3-p2-o harmonic 44.16 106.83   # SOURCE3 1
+    angle_coeff @angle:n3-p2-p2 harmonic 55.78 100.58   # SOURCE3 1
+    angle_coeff @angle:n3-p2-s harmonic 43.18 105.75   # SOURCE3 1
+    angle_coeff @angle:n4-p2-n4 harmonic 39.61 88.80   # SOURCE3 1
+    angle_coeff @angle:n4-p2-o harmonic 40.67 101.36   # SOURCE3 1 0.0000
+    angle_coeff @angle:n4-p2-p2 harmonic 52.72 96.53   # SOURCE3 1 0.0000
+    angle_coeff @angle:n4-p2-s harmonic 40.06 104.98   # SOURCE3 1 0.0000
+    angle_coeff @angle:na-p2-na harmonic 40.23 106.10   # SOURCE3 1
+    angle_coeff @angle:na-p2-o harmonic 42.71 107.46   # SOURCE3 1 0.0000
+    angle_coeff @angle:na-p2-s harmonic 41.81 108.15   # SOURCE3 1 0.0000
+    angle_coeff @angle:ne-p2-o harmonic 45.72 107.71   # SOURCE3 1
+    angle_coeff @angle:ne-p2-s harmonic 44.34 105.50   # SOURCE3 1
+    angle_coeff @angle:nf-p2-o harmonic 45.72 107.71   # SOURCE3 1 same_as_ne-p2-o
+    angle_coeff @angle:nf-p2-s harmonic 44.34 105.50   # SOURCE3 1 same_as_ne-p2-s
+    angle_coeff @angle:nh-p2-nh harmonic 42.33 104.00   # SOURCE3 1
+    angle_coeff @angle:nh-p2-o harmonic 43.75 108.11   # SOURCE3 2 0.6773
+    angle_coeff @angle:nh-p2-p2 harmonic 53.77 107.73   # SOURCE3 3 3.1678
+    angle_coeff @angle:nh-p2-s harmonic 42.31 109.62   # SOURCE3 2 1.7725
+    angle_coeff @angle:n-p2-n2 harmonic 43.55 98.85   # SOURCE3 1 0.0000
+    angle_coeff @angle:n-p2-o harmonic 43.46 105.08   # SOURCE3 1 0.0000
+    angle_coeff @angle:no-p2-no harmonic 42.08 98.20   # SOURCE3 1
+    angle_coeff @angle:no-p2-o harmonic 43.42 104.87   # SOURCE3 1 0.0000
+    angle_coeff @angle:no-p2-p2 harmonic 52.75 108.57   # SOURCE3 3 8.2121
+    angle_coeff @angle:no-p2-s harmonic 41.76 109.06   # SOURCE3 2 5.4074
+    angle_coeff @angle:n-p2-p2 harmonic 54.46 102.12   # SOURCE3 1 0.0000
+    angle_coeff @angle:n-p2-s harmonic 41.20 112.34   # SOURCE3 1 0.0000
+    angle_coeff @angle:oh-p2-oh harmonic 44.96 100.10   # SOURCE3 1
+    angle_coeff @angle:oh-p2-p2 harmonic 54.71 107.82   # SOURCE3 2 2.6708
+    angle_coeff @angle:oh-p2-s harmonic 43.05 109.75   # SOURCE3 1 0.0000
+    angle_coeff @angle:o-p2-o harmonic 44.39 119.96   # SOURCE3 1
+    angle_coeff @angle:o-p2-oh harmonic 44.33 110.46   # SOURCE3 1 0.0000
+    angle_coeff @angle:o-p2-os harmonic 45.59 108.81   # SOURCE3 1 0.0000
+    angle_coeff @angle:o-p2-p2 harmonic 54.57 114.23   # SOURCE3 1
+    angle_coeff @angle:o-p2-p3 harmonic 48.45 106.69   # SOURCE3 1 0.0000
+    angle_coeff @angle:o-p2-p4 harmonic 48.42 104.37   # SOURCE3 1
+    angle_coeff @angle:o-p2-p5 harmonic 48.37 104.49   # SOURCE3 1
+    angle_coeff @angle:o-p2-pe harmonic 46.73 145.96   # SOURCE3 1
+    angle_coeff @angle:o-p2-pf harmonic 46.73 145.96   # SOURCE3 1 same_as_o-p2-pe
+    angle_coeff @angle:o-p2-s4 harmonic 37.68 106.59   # SOURCE3 1
+    angle_coeff @angle:o-p2-s6 harmonic 38.12 105.04   # SOURCE3 1
+    angle_coeff @angle:o-p2-s harmonic 42.77 117.42   # SOURCE3 1
+    angle_coeff @angle:o-p2-sh harmonic 40.81 109.60   # SOURCE3 1 0.0000
+    angle_coeff @angle:os-p2-os harmonic 47.01 98.30   # SOURCE3 1
+    angle_coeff @angle:os-p2-p2 harmonic 57.14 101.46   # SOURCE3 1 0.0000
+    angle_coeff @angle:o-p2-ss harmonic 40.89 109.60   # SOURCE3 1 0.0000
+    angle_coeff @angle:os-p2-s harmonic 43.89 108.47   # SOURCE3 3 1.7065
+    angle_coeff @angle:p2-p2-n2 harmonic 57.57 97.40   # SOURCE3 1
+    angle_coeff @angle:p2-p2-p3 harmonic 64.09 101.73   # SOURCE3 1 0.0000
+    angle_coeff @angle:p2-p2-p4 harmonic 63.42 101.98   # SOURCE3 1
+    angle_coeff @angle:p2-p2-p5 harmonic 64.24 99.33   # SOURCE3 1
+    angle_coeff @angle:p2-p2-s4 harmonic 51.53 95.73   # SOURCE3 1
+    angle_coeff @angle:p2-p2-s6 harmonic 51.64 95.95   # SOURCE3 1
+    angle_coeff @angle:p2-p2-s harmonic 54.52 111.28   # SOURCE3 1
+    angle_coeff @angle:p2-p2-sh harmonic 50.78 113.94   # SOURCE3 3 8.5009
+    angle_coeff @angle:p3-p2-p3 harmonic 59.88 101.00   # SOURCE3 1
+    angle_coeff @angle:p3-p2-s harmonic 48.09 113.28   # SOURCE3 2 6.7035
+    angle_coeff @angle:p4-p2-s harmonic 49.75 103.89   # SOURCE3 1
+    angle_coeff @angle:p5-p2-p5 harmonic 62.82 89.40   # SOURCE3 1
+    angle_coeff @angle:p5-p2-s harmonic 50.38 101.21   # SOURCE3 1
+    angle_coeff @angle:pe-p2-s harmonic 54.45 106.35   # SOURCE3 1
+    angle_coeff @angle:pf-p2-s harmonic 54.45 106.35   # SOURCE3 1 same_as_pe-p2-s
+    angle_coeff @angle:s4-p2-s4 harmonic 39.97 85.30   # SOURCE3 1
+    angle_coeff @angle:s6-p2-s6 harmonic 37.42 98.20   # SOURCE3 1
+    angle_coeff @angle:sh-p2-sh harmonic 41.33 98.50   # SOURCE3 1
+    angle_coeff @angle:s-p2-s harmonic 44.19 106.60   # SOURCE3 1
+    angle_coeff @angle:s-p2-s4 harmonic 38.90 105.29   # SOURCE3 1
+    angle_coeff @angle:s-p2-s6 harmonic 38.73 106.93   # SOURCE3 1
+    angle_coeff @angle:s-p2-sh harmonic 40.82 110.73   # SOURCE3 2 0.0232
+    angle_coeff @angle:s-p2-ss harmonic 40.27 114.14   # SOURCE3 4 5.9223
+    angle_coeff @angle:ss-p2-ss harmonic 41.56 97.90   # SOURCE3 1
+    angle_coeff @angle:br-p3-br harmonic 41.27 103.54   # SOURCE3 1 0.0000
+    angle_coeff @angle:br-p3-hp harmonic 26.94 96.36   # SOURCE3 4 0.6701
+    angle_coeff @angle:c1-p3-c1 harmonic 38.48 100.50   # SOURCE3 1 0.0000
+    angle_coeff @angle:c1-p3-f harmonic 40.73 96.90   # SOURCE2 1 0.0000
+    angle_coeff @angle:c1-p3-hp harmonic 28.14 97.67   # SOURCE3 2 0.0000
+    angle_coeff @angle:c2-p3-c2 harmonic 37.32 101.77   # SOURCE3 3 0.0000
+    angle_coeff @angle:c2-p3-hp harmonic 27.57 97.85   # SOURCE3 4 0.0000
+    angle_coeff @angle:c3-p3-c3 harmonic 37.51 99.66   # SOURCE3 40 0.9854
+    angle_coeff @angle:c3-p3-ca harmonic 37.29 101.94   # SOURCE3 2 0.0000
+    angle_coeff @angle:c3-p3-cl harmonic 35.74 99.89   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-p3-f harmonic 39.74 97.80   # SOURCE2 1 0.0000
+    angle_coeff @angle:c3-p3-hp harmonic 27.47 97.66   # SOURCE3 9 0.4096
+    angle_coeff @angle:c3-p3-n2 harmonic 39.87 96.55   # SOURCE3 2 0.0000
+    angle_coeff @angle:c3-p3-n3 harmonic 39.28 101.18   # SOURCE3 10 2.2338
+    angle_coeff @angle:c3-p3-n4 harmonic 38.58 96.94   # SOURCE3 6 0.4815
+    angle_coeff @angle:c3-p3-n harmonic 38.78 101.77   # SOURCE3 12 2.4449
+    angle_coeff @angle:c3-p3-na harmonic 39.16 100.17   # SOURCE3 4 0.0554
+    angle_coeff @angle:c3-p3-nh harmonic 38.65 104.50   # SOURCE3 2 0.0000
+    angle_coeff @angle:c3-p3-no harmonic 38.96 96.98   # SOURCE3 2 0.0000
+    angle_coeff @angle:c3-p3-o harmonic 39.33 111.67   # SOURCE3 28 5.3387
+    angle_coeff @angle:c3-p3-oh harmonic 40.60 98.21   # SOURCE3 2 0.0000
+    angle_coeff @angle:c3-p3-os harmonic 40.25 99.53   # SOURCE3 3 1.7678
+    angle_coeff @angle:c3-p3-p3 harmonic 45.77 100.31   # SOURCE3 18 2.1836
+    angle_coeff @angle:c3-p3-p5 harmonic 45.65 100.90   # SOURCE3 10 2.7070
+    angle_coeff @angle:c3-p3-s4 harmonic 37.94 98.88   # SOURCE3 8 6.2235
+    angle_coeff @angle:c3-p3-s6 harmonic 37.62 101.18   # SOURCE3 12 6.4536
+    angle_coeff @angle:c3-p3-sh harmonic 37.43 98.71   # SOURCE3 2 0.0000
+    angle_coeff @angle:c3-p3-ss harmonic 37.44 99.37   # SOURCE3 2 0.0000
+    angle_coeff @angle:ca-p3-ca harmonic 37.89 99.86   # SOURCE3 1 0.0000
+    angle_coeff @angle:ca-p3-hp harmonic 27.74 97.50   # SOURCE3 2 0.0000
+    angle_coeff @angle:c-p3-c3 harmonic 37.60 97.06   # SOURCE3 3 1.1490
+    angle_coeff @angle:c-p3-c harmonic 36.51 100.90   # SOURCE3 1 0.0000
+    angle_coeff @angle:c-p3-hp harmonic 27.15 96.55   # SOURCE3 6 0.5223
+    angle_coeff @angle:cl-p3-cl harmonic 33.91 102.82   # SOURCE3 1 0.0000
+    angle_coeff @angle:cl-p3-f harmonic 37.03 99.20   # SOURCE2 1 0.0000
+    angle_coeff @angle:cl-p3-hp harmonic 25.67 96.30   # SOURCE3 3 0.6203
+    angle_coeff @angle:c-p3-os harmonic 43.95 81.32   # SOURCE3 1 0.0000
+    angle_coeff @angle:cx-p3-hp harmonic 27.54 95.20   # SOURCE2 1 0.0000
+    angle_coeff @angle:f-p3-f harmonic 43.08 97.40   # SOURCE2 8 1.6636
+    angle_coeff @angle:f-p3-hp harmonic 30.56 96.41   # SOURCE3 2 0.0000
+    angle_coeff @angle:f-p3-n3 harmonic 41.86 100.60   # SOURCE2 1 0.0000
+    angle_coeff @angle:f-p3-os harmonic 42.42 102.20   # SOURCE2 1 0.0000
+    angle_coeff @angle:f-p3-p3 harmonic 47.13 97.20   # SOURCE2 1 0.0000
+    angle_coeff @angle:hp-p3-hp harmonic 22.02 95.52   # SOURCE3 44 2.4200
+    angle_coeff @angle:hp-p3-i harmonic 23.42 96.19   # SOURCE3 4 0.6454
+    angle_coeff @angle:hp-p3-n1 harmonic 31.27 92.98   # HF/6-31G* 1
+    angle_coeff @angle:hp-p3-n2 harmonic 29.07 98.28   # SOURCE3 10 1.8860
+    angle_coeff @angle:hp-p3-n3 harmonic 30.10 94.46   # SOURCE3 2 0.0000
+    angle_coeff @angle:hp-p3-n4 harmonic 28.34 93.21   # SOURCE3 2 0.0000
+    angle_coeff @angle:hp-p3-n harmonic 29.47 95.15   # SOURCE3 2 0.0000
+    angle_coeff @angle:hp-p3-na harmonic 29.25 97.27   # SOURCE3 12 0.9318
+    angle_coeff @angle:hp-p3-nh harmonic 30.16 94.10   # SOURCE3 2 0.0000
+    angle_coeff @angle:hp-p3-no harmonic 28.83 93.06   # SOURCE3 2 0.0000
+    angle_coeff @angle:hp-p3-o harmonic 32.01 101.02   # SOURCE3 2 0.0000
+    angle_coeff @angle:hp-p3-oh harmonic 30.73 95.95   # SOURCE3 2 0.0000
+    angle_coeff @angle:hp-p3-os harmonic 30.39 97.35   # SOURCE3 6 2.8326
+    angle_coeff @angle:hp-p3-p2 harmonic 32.41 99.11   # SOURCE3 16 4.3022
+    angle_coeff @angle:hp-p3-p3 harmonic 32.07 95.52   # SOURCE3 4 0.0844
+    angle_coeff @angle:hp-p3-p4 harmonic 31.97 95.95   # SOURCE3 6 0.0489
+    angle_coeff @angle:hp-p3-p5 harmonic 32.08 95.54   # SOURCE3 2 0.0000
+    angle_coeff @angle:hp-p3-s4 harmonic 26.89 95.49   # SOURCE3 2 0.0000
+    angle_coeff @angle:hp-p3-s6 harmonic 27.38 92.95   # SOURCE3 2 0.0000
+    angle_coeff @angle:hp-p3-sh harmonic 26.51 94.21   # SOURCE3 2 0.0000
+    angle_coeff @angle:hp-p3-ss harmonic 26.59 94.61   # SOURCE3 2 0.0000
+    angle_coeff @angle:i-p3-i harmonic 36.63 105.25   # SOURCE3 1 0.0000
+    angle_coeff @angle:n1-p3-n1 harmonic 45.91 90.44   # HF/6-31G* 1
+    angle_coeff @angle:n2-p3-n2 harmonic 40.40 103.46   # SOURCE3 1 0.0000
+    angle_coeff @angle:n3-p3-n3 harmonic 39.27 113.80   # SOURCE3 1 0.0000
+    angle_coeff @angle:n3-p3-o harmonic 43.04 107.10   # SOURCE3 4 0.0000
+    angle_coeff @angle:n3-p3-oh harmonic 43.13 98.36   # SOURCE3 1
+    angle_coeff @angle:n4-p3-n4 harmonic 38.45 100.53   # SOURCE3 1 0.0000
+    angle_coeff @angle:na-p3-na harmonic 39.91 106.22   # SOURCE3 1
+    angle_coeff @angle:nh-p3-nh harmonic 40.11 109.11   # SOURCE3 1 0.0000
+    angle_coeff @angle:n-p3-n harmonic 40.04 104.58   # SOURCE3 1
+    angle_coeff @angle:n-p3-o harmonic 42.80 104.99   # SOURCE3 4 0.0000
+    angle_coeff @angle:no-p3-no harmonic 39.64 98.33   # SOURCE3 1 0.0000
+    angle_coeff @angle:oh-p3-oh harmonic 42.77 104.48   # SOURCE3 1 0.0000
+    angle_coeff @angle:o-p3-o harmonic 43.78 122.18   # SOURCE3 2 7.8556
+    angle_coeff @angle:o-p3-p3 harmonic 45.09 116.74   # SOURCE3 14 0.7525
+    angle_coeff @angle:o-p3-p5 harmonic 46.98 107.62   # SOURCE3 4 0.0000
+    angle_coeff @angle:o-p3-s4 harmonic 38.63 110.70   # SOURCE3 4 0.7259
+    angle_coeff @angle:o-p3-s6 harmonic 39.52 106.66   # SOURCE3 6 3.4017
+    angle_coeff @angle:os-p3-os harmonic 42.11 106.65   # SOURCE3 1 0.0000
+    angle_coeff @angle:p2-p3-p2 harmonic 59.12 103.58   # SOURCE3 1 0.0000
+    angle_coeff @angle:p3-p3-p3 harmonic 57.00 105.31   # SOURCE3 4 3.5864
+    angle_coeff @angle:p4-p3-p4 harmonic 58.70 99.09   # SOURCE3 1
+    angle_coeff @angle:p5-p3-p5 harmonic 58.78 99.10   # SOURCE3 1 0.0000
+    angle_coeff @angle:s4-p3-s4 harmonic 39.08 98.26   # SOURCE3 1 0.0000
+    angle_coeff @angle:s6-p3-s6 harmonic 39.36 97.78   # SOURCE3 1 0.0000
+    angle_coeff @angle:sh-p3-sh harmonic 36.56 107.58   # SOURCE3 1 0.0000
+    angle_coeff @angle:s-p3-s harmonic 34.08 131.32   # SOURCE3 1
+    angle_coeff @angle:ss-p3-ss harmonic 36.47 109.24   # SOURCE3 1 0.0000
+    angle_coeff @angle:br-p4-br harmonic 41.07 110.41   # SOURCE3 1
+    angle_coeff @angle:br-p4-o harmonic 37.80 124.80   # SOURCE3 1
+    angle_coeff @angle:c2-p4-c2 harmonic 37.13 104.21   # SOURCE3 1
+    angle_coeff @angle:c2-p4-hp harmonic 27.68 99.50   # SOURCE3 2 0.0000
+    angle_coeff @angle:c2-p4-o harmonic 39.43 113.59   # SOURCE3 1
+    angle_coeff @angle:c3-p4-c3 harmonic 37.20 102.55   # SOURCE3 4 0.0192
+    angle_coeff @angle:c3-p4-n2 harmonic 39.09 103.17   # SOURCE3 1
+    angle_coeff @angle:c3-p4-n3 harmonic 39.50 102.37   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-p4-n4 harmonic 37.54 99.57   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-p4-n harmonic 38.98 103.26   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-p4-na harmonic 37.92 117.67   # SOURCE3 5 19.0404
+    angle_coeff @angle:c3-p4-nh harmonic 39.33 102.79   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-p4-no harmonic 38.24 99.80   # SOURCE3 3 0.2151
+    angle_coeff @angle:c3-p4-o harmonic 38.77 116.44   # SOURCE3 25 2.6494
+    angle_coeff @angle:c3-p4-oh harmonic 41.01 98.56   # SOURCE3 2 0.4558
+    angle_coeff @angle:c3-p4-os harmonic 41.17 98.01   # SOURCE3 2 0.0931
+    angle_coeff @angle:c3-p4-p2 harmonic 44.43 109.27   # SOURCE3 1
+    angle_coeff @angle:c3-p4-p3 harmonic 45.09 103.53   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-p4-p4 harmonic 48.14 102.12   # SOURCE3 1
+    angle_coeff @angle:c3-p4-p5 harmonic 44.64 104.15   # SOURCE3 1
+    angle_coeff @angle:c3-p4-sh harmonic 37.43 100.17   # SOURCE3 2 0.0815
+    angle_coeff @angle:c3-p4-ss harmonic 37.38 101.19   # SOURCE3 1
+    angle_coeff @angle:ca-p4-ca harmonic 36.83 107.77   # SOURCE3 1
+    angle_coeff @angle:ca-p4-o harmonic 40.03 111.64   # SOURCE3 1
+    angle_coeff @angle:cl-p4-cl harmonic 33.80 103.51   # SOURCE3 1 0.0000
+    angle_coeff @angle:cl-p4-o harmonic 36.03 116.53   # SOURCE3 2 0.0000
+    angle_coeff @angle:hp-p4-hp harmonic 22.57 99.21   # SOURCE3 4 6.4572
+    angle_coeff @angle:hp-p4-n1 harmonic 30.24 99.91   # HF/6-31G* 1
+    angle_coeff @angle:hp-p4-o harmonic 31.44 109.35   # SOURCE3 6 10.8284
+    angle_coeff @angle:hp-p4-p3 harmonic 31.40 98.96   # SOURCE3 4 0.0000
+    angle_coeff @angle:hp-p4-s harmonic 24.32 110.24   # SOURCE3 4 4.1081
+    angle_coeff @angle:i-p4-i harmonic 38.53 113.22   # SOURCE3 2 6.7916
+    angle_coeff @angle:i-p4-o harmonic 37.71 110.22   # SOURCE3 4 9.7726
+    angle_coeff @angle:n1-p4-n1 harmonic 43.01 100.61   # HF/6-31G* 1
+    angle_coeff @angle:n1-p4-o harmonic 42.53 114.59   # HF/6-31G* 1
+    angle_coeff @angle:n2-p4-n2 harmonic 41.52 102.54   # SOURCE3 1
+    angle_coeff @angle:n2-p4-o harmonic 40.81 120.28   # SOURCE3 1
+    angle_coeff @angle:n3-p4-o harmonic 42.50 113.27   # SOURCE3 1 0.0000
+    angle_coeff @angle:n4-p4-o harmonic 39.56 107.61   # SOURCE3 1 0.0000
+    angle_coeff @angle:na-p4-o harmonic 45.17 110.60   # SOURCE3 5 1.3133
+    angle_coeff @angle:nh-p4-nh harmonic 43.52 95.30   # SOURCE3 1 0.0000
+    angle_coeff @angle:nh-p4-o harmonic 41.87 115.86   # SOURCE3 3 3.2712
+    angle_coeff @angle:n-p4-o harmonic 41.05 117.99   # SOURCE3 1 0.0000
+    angle_coeff @angle:no-p4-o harmonic 39.42 114.69   # SOURCE3 3 0.1070
+    angle_coeff @angle:oh-p4-oh harmonic 45.67 95.71   # SOURCE3 1 0.0000
+    angle_coeff @angle:o-p4-o harmonic 45.06 117.22   # SOURCE3 6 2.7792
+    angle_coeff @angle:o-p4-oh harmonic 42.88 117.39   # SOURCE3 4 1.0083
+    angle_coeff @angle:o-p4-os harmonic 43.10 116.67   # SOURCE3 4 0.6923
+    angle_coeff @angle:o-p4-p2 harmonic 44.91 121.35   # SOURCE3 1
+    angle_coeff @angle:o-p4-p3 harmonic 45.60 114.00   # SOURCE3 3 0.6663
+    angle_coeff @angle:o-p4-p4 harmonic 48.81 116.43   # SOURCE3 1
+    angle_coeff @angle:o-p4-p5 harmonic 46.05 109.76   # SOURCE3 1
+    angle_coeff @angle:o-p4-s4 harmonic 35.77 112.19   # SOURCE3 1
+    angle_coeff @angle:o-p4-s6 harmonic 35.22 113.89   # SOURCE3 1
+    angle_coeff @angle:o-p4-s harmonic 37.34 112.78   # SOURCE3 2 0.0000
+    angle_coeff @angle:o-p4-sh harmonic 36.99 118.09   # SOURCE3 1
+    angle_coeff @angle:os-p4-os harmonic 44.74 100.34   # SOURCE3 1 0.0000
+    angle_coeff @angle:o-p4-ss harmonic 37.47 116.14   # SOURCE3 4 1.0636
+    angle_coeff @angle:p2-p4-p2 harmonic 56.48 110.71   # SOURCE3 1
+    angle_coeff @angle:p3-p4-p3 harmonic 54.50 114.98   # SOURCE3 1 0.0000
+    angle_coeff @angle:p4-p4-p4 harmonic 61.44 107.38   # SOURCE3 1
+    angle_coeff @angle:p5-p4-p5 harmonic 55.76 107.78   # SOURCE3 1
+    angle_coeff @angle:s4-p4-s4 harmonic 36.61 96.24   # SOURCE3 1
+    angle_coeff @angle:s6-p4-s6 harmonic 35.22 102.36   # SOURCE3 1
+    angle_coeff @angle:sh-p4-sh harmonic 38.45 98.81   # SOURCE3 1 0.0000
+    angle_coeff @angle:s-p4-s harmonic 36.54 106.30   # SOURCE3 2 25.0119
+    angle_coeff @angle:ss-p4-ss harmonic 37.60 104.41   # SOURCE3 1 0.0000
+    angle_coeff @angle:br-p5-br harmonic 41.96 103.38   # SOURCE3 1 0.0000
+    angle_coeff @angle:br-p5-o harmonic 39.04 114.65   # SOURCE3 3 1.0910
+    angle_coeff @angle:br-p5-oh harmonic 40.90 102.92   # SOURCE3 4 0.5468
+    angle_coeff @angle:c1-p5-c1 harmonic 38.83 102.89   # SOURCE3 1 0.0000
+    angle_coeff @angle:c1-p5-o harmonic 40.32 115.77   # SOURCE3 2 0.0000
+    angle_coeff @angle:c1-p5-oh harmonic 41.43 102.79   # SOURCE3 2 0.0000
+    angle_coeff @angle:c2-p5-c2 harmonic 35.85 106.56   # SOURCE3 1
+    angle_coeff @angle:c2-p5-o harmonic 39.62 109.24   # SOURCE4 7 2.2628
+    angle_coeff @angle:c2-p5-oh harmonic 40.04 101.69   # SOURCE3 1
+    angle_coeff @angle:c2-p5-os harmonic 39.90 103.34   # SOURCE3 1
+    angle_coeff @angle:c3-p5-c3 harmonic 36.95 106.23   # SOURCE3 14 2.6389
+    angle_coeff @angle:c3-p5-hp harmonic 27.05 103.62   # SOURCE4 7 1.1616
+    angle_coeff @angle:c3-p5-n3 harmonic 40.01 102.76   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-p5-o harmonic 39.91 112.50   # SOURCE3 23 4.4203
+    angle_coeff @angle:c3-p5-oh harmonic 40.83 101.56   # SOURCE3 17 2.1803
+    angle_coeff @angle:c3-p5-os harmonic 41.20 100.77   # SOURCE4 51 2.0928
+    angle_coeff @angle:c3-p5-p4 harmonic 44.32 106.27   # SOURCE3 1
+    angle_coeff @angle:c3-p5-s harmonic 37.51 113.40   # SOURCE3 4 2.0067
+    angle_coeff @angle:c3-p5-ss harmonic 36.91 103.76   # SOURCE3 1 0.0000
+    angle_coeff @angle:ca-p5-ca harmonic 37.10 107.53   # SOURCE3 1
+    angle_coeff @angle:ca-p5-o harmonic 39.95 113.98   # SOURCE3 1
+    angle_coeff @angle:ca-p5-oh harmonic 41.04 101.77   # SOURCE3 1
+    angle_coeff @angle:ca-p5-os harmonic 40.86 103.75   # SOURCE3 1
+    angle_coeff @angle:c-p5-c harmonic 35.96 104.16   # SOURCE3 1
+    angle_coeff @angle:cl-p5-cl harmonic 33.77 103.70   # SOURCE2 1 0.0000
+    angle_coeff @angle:cl-p5-o harmonic 36.29 115.32   # SOURCE3 2 0.0000
+    angle_coeff @angle:cl-p5-oh harmonic 37.85 102.44   # SOURCE3 2 0.0000
+    angle_coeff @angle:c-p5-o harmonic 39.74 107.19   # SOURCE4 16 0.5711
+    angle_coeff @angle:c-p5-oh harmonic 39.73 102.12   # SOURCE3 1
+    angle_coeff @angle:f-p5-f harmonic 42.49 99.96   # SOURCE2 4 0.9197
+    angle_coeff @angle:f-p5-o harmonic 43.22 112.03   # SOURCE4 7 0.5178
+    angle_coeff @angle:f-p5-oh harmonic 43.33 101.98   # SOURCE3 2 0.0000
+    angle_coeff @angle:f-p5-os harmonic 43.51 102.70   # SOURCE4 5 0.1524
+    angle_coeff @angle:f-p5-s harmonic 38.09 117.40   # SOURCE2 1 0.0000
+    angle_coeff @angle:hp-p5-hp harmonic 21.44 101.09   # SOURCE3 4 1.3036
+    angle_coeff @angle:hp-p5-n1 harmonic 31.09 101.32   # HF/6-31G* 1
+    angle_coeff @angle:hp-p5-o harmonic 30.21 116.58   # SOURCE3 7 1.3282
+    angle_coeff @angle:hp-p5-oh harmonic 30.57 101.45   # SOURCE3 5 0.9084
+    angle_coeff @angle:hp-p5-s harmonic 25.97 119.20   # SOURCE2 1 0.0000
+    angle_coeff @angle:i-p5-i harmonic 35.88 107.17   # SOURCE3 1 0.0000
+    angle_coeff @angle:i-p5-o harmonic 32.99 115.93   # SOURCE3 3 0.0415
+    angle_coeff @angle:i-p5-oh harmonic 35.44 102.26   # SOURCE3 4 1.9577
+    angle_coeff @angle:n1-p5-n1 harmonic 45.78 101.55   # HF/6-31G* 1
+    angle_coeff @angle:n1-p5-o harmonic 44.71 113.78   # HF/6-31G* 1
+    angle_coeff @angle:n2-p5-n2 harmonic 43.96 106.34   # SOURCE3 1
+    angle_coeff @angle:n2-p5-o harmonic 44.30 113.53   # SOURCE3 1
+    angle_coeff @angle:n2-p5-oh harmonic 44.68 102.40   # SOURCE3 1
+    angle_coeff @angle:n3-p5-n3 harmonic 42.87 103.37   # SOURCE4 47 2.1009
+    angle_coeff @angle:n3-p5-nh harmonic 42.63 104.02   # SOURCE4 5 1.8740
+    angle_coeff @angle:n3-p5-o harmonic 43.02 114.64   # SOURCE4 76 2.2728
+    angle_coeff @angle:n3-p5-oh harmonic 43.43 104.18   # SOURCE3 6 0.4373
+    angle_coeff @angle:n3-p5-os harmonic 44.20 101.94   # SOURCE4 34 2.3553
+    angle_coeff @angle:n3-p5-s harmonic 39.05 117.12   # SOURCE4 7 0.7109
+    angle_coeff @angle:n4-p5-n4 harmonic 39.18 102.20   # SOURCE3 1 0.0000
+    angle_coeff @angle:n4-p5-o harmonic 41.10 109.78   # SOURCE3 5 2.7519
+    angle_coeff @angle:n4-p5-oh harmonic 42.23 98.48   # SOURCE3 6 0.4104
+    angle_coeff @angle:n4-p5-os harmonic 43.31 94.55   # SOURCE3 2 0.0000
+    angle_coeff @angle:na-p5-na harmonic 40.56 108.57   # SOURCE3 1 0.0000
+    angle_coeff @angle:na-p5-o harmonic 42.38 113.43   # SOURCE3 11 0.8968
+    angle_coeff @angle:na-p5-oh harmonic 43.14 102.07   # SOURCE3 16 1.4144
+    angle_coeff @angle:na-p5-os harmonic 43.20 103.06   # SOURCE3 4 0.7463
+    angle_coeff @angle:nh-p5-nh harmonic 43.48 99.51   # SOURCE3 1 0.0000
+    angle_coeff @angle:nh-p5-o harmonic 42.11 118.91   # SOURCE3 3 1.3237
+    angle_coeff @angle:nh-p5-oh harmonic 43.40 103.81   # SOURCE3 2 0.0000
+    angle_coeff @angle:nh-p5-os harmonic 44.39 100.51   # SOURCE3 2 0.0000
+    angle_coeff @angle:n-p5-n3 harmonic 42.13 104.11   # SOURCE4 11 1.4088
+    angle_coeff @angle:n-p5-n harmonic 41.80 103.09   # SOURCE3 1 0.0000
+    angle_coeff @angle:n-p5-o harmonic 43.40 108.73   # SOURCE4 5 0.2571
+    angle_coeff @angle:n-p5-oh harmonic 43.17 102.44   # SOURCE3 4 0.0999
+    angle_coeff @angle:no-p5-no harmonic 40.40 95.68   # SOURCE3 1 0.0000
+    angle_coeff @angle:no-p5-o harmonic 40.49 112.75   # SOURCE3 4 3.3684
+    angle_coeff @angle:no-p5-oh harmonic 41.56 101.35   # SOURCE3 2 0.0000
+    angle_coeff @angle:no-p5-os harmonic 41.69 101.70   # SOURCE3 4 0.0565
+    angle_coeff @angle:n-p5-os harmonic 43.85 100.48   # SOURCE3 2 0.0000
+    angle_coeff @angle:oh-p5-oh harmonic 44.58 102.45   # SOURCE3 39 2.4223
+    angle_coeff @angle:oh-p5-os harmonic 44.91 102.37   # SOURCE3 8 1.5063
+    angle_coeff @angle:oh-p5-p2 harmonic 48.24 103.53   # SOURCE3 1
+    angle_coeff @angle:oh-p5-p3 harmonic 47.55 103.83   # SOURCE3 13 0.4303
+    angle_coeff @angle:oh-p5-p4 harmonic 47.57 101.79   # SOURCE3 1
+    angle_coeff @angle:oh-p5-p5 harmonic 51.43 100.45   # SOURCE3 1
+    angle_coeff @angle:oh-p5-s4 harmonic 40.30 103.24   # SOURCE3 1
+    angle_coeff @angle:oh-p5-s6 harmonic 40.65 101.48   # SOURCE3 1
+    angle_coeff @angle:oh-p5-s harmonic 42.20 102.88   # SOURCE3 3 1.6044
+    angle_coeff @angle:oh-p5-sh harmonic 40.01 101.41   # SOURCE3 2 0.0000
+    angle_coeff @angle:oh-p5-ss harmonic 38.95 104.33   # SOURCE3 6 2.0112
+    angle_coeff @angle:o-p5-o harmonic 46.01 115.80   # SOURCE3 17 5.7902
+    angle_coeff @angle:o-p5-oh harmonic 43.79 115.26   # SOURCE4 740 1.3004
+    angle_coeff @angle:o-p5-os harmonic 44.01 116.09   # SOURCE3 35 3.2062
+    angle_coeff @angle:o-p5-p2 harmonic 46.23 114.60   # SOURCE3 1
+    angle_coeff @angle:o-p5-p3 harmonic 45.38 115.48   # SOURCE3 9 2.1084
+    angle_coeff @angle:o-p5-p4 harmonic 45.07 114.66   # SOURCE3 1
+    angle_coeff @angle:o-p5-p5 harmonic 49.11 113.44   # SOURCE3 1
+    angle_coeff @angle:o-p5-s4 harmonic 39.61 110.23   # SOURCE3 1
+    angle_coeff @angle:o-p5-s6 harmonic 39.34 111.75   # SOURCE3 1
+    angle_coeff @angle:o-p5-s harmonic 40.46 116.94   # SOURCE3 3 2.9506
+    angle_coeff @angle:o-p5-sh harmonic 38.14 114.56   # SOURCE3 3 1.7645
+    angle_coeff @angle:os-p5-os harmonic 45.37 101.77   # SOURCE4 243 2.0816
+    angle_coeff @angle:os-p5-p3 harmonic 47.66 103.67   # SOURCE3 2 0.0000
+    angle_coeff @angle:os-p5-p5 harmonic 50.58 104.48   # SOURCE3 1
+    angle_coeff @angle:os-p5-s4 harmonic 40.57 102.52   # SOURCE3 1
+    angle_coeff @angle:os-p5-s6 harmonic 40.69 101.89   # SOURCE3 1
+    angle_coeff @angle:o-p5-ss harmonic 37.95 112.46   # SOURCE3 6 2.7392
+    angle_coeff @angle:os-p5-s harmonic 39.69 117.28   # SOURCE4 74 0.7542
+    angle_coeff @angle:os-p5-sh harmonic 39.51 104.59   # SOURCE3 2 0.0000
+    angle_coeff @angle:os-p5-ss harmonic 39.36 102.65   # SOURCE4 25 1.8093
+    angle_coeff @angle:p2-p5-p2 harmonic 57.39 107.14   # SOURCE3 1
+    angle_coeff @angle:p3-p5-p3 harmonic 57.04 105.23   # SOURCE3 3 5.1024
+    angle_coeff @angle:p4-p5-p4 harmonic 57.42 101.62   # SOURCE3 1
+    angle_coeff @angle:p5-p5-p5 harmonic 59.38 112.72   # SOURCE3 1
+    angle_coeff @angle:s6-p5-s6 harmonic 38.64 105.18   # SOURCE3 1
+    angle_coeff @angle:sh-p5-sh harmonic 37.97 104.56   # SOURCE3 1 0.0000
+    angle_coeff @angle:sh-p5-ss harmonic 37.22 107.13   # SOURCE3 1
+    angle_coeff @angle:s-p5-s harmonic 39.37 114.13   # SOURCE3 1 0.0000
+    angle_coeff @angle:ss-p5-ss harmonic 36.51 109.61   # SOURCE3 1 0.0000
+    angle_coeff @angle:cd-pc-n harmonic 42.75 90.80   # SOURCE3 3 2.3423
+    angle_coeff @angle:cd-pc-na harmonic 43.00 90.18   # SOURCE3 81 2.7619
+    angle_coeff @angle:cc-pd-n harmonic 42.75 90.80   # SOURCE3 3 same_as_cd-pc-n
+    angle_coeff @angle:cc-pd-na harmonic 43.00 90.18   # SOURCE3 81 same_as_cd-pc-na
+    angle_coeff @angle:c2-pe-ca harmonic 38.84 101.44   # SOURCE3 3 0.7177
+    angle_coeff @angle:c2-pe-ce harmonic 38.68 103.01   # SOURCE3 4 1.4470
+    angle_coeff @angle:c2-pe-cg harmonic 40.85 104.03   # SOURCE3 3 3.8740
+    angle_coeff @angle:c2-pe-n2 harmonic 44.94 94.14   # SOURCE3 1
+    angle_coeff @angle:c2-pe-ne harmonic 41.85 98.70   # SOURCE3 12 5.3383
+    angle_coeff @angle:c2-pe-o harmonic 41.06 115.16   # SOURCE3 2 0.0149
+    angle_coeff @angle:c2-pe-p2 harmonic 50.94 107.82   # SOURCE3 1
+    angle_coeff @angle:c2-pe-pe harmonic 48.17 102.99   # SOURCE3 9 8.2860
+    angle_coeff @angle:c2-pe-px harmonic 51.11 97.37   # SOURCE3 4 0.6655
+    angle_coeff @angle:c2-pe-py harmonic 50.92 96.71   # SOURCE3 4 1.2755
+    angle_coeff @angle:c2-pe-s harmonic 41.06 111.16   # SOURCE3 2 0.0000
+    angle_coeff @angle:c2-pe-sx harmonic 38.51 95.11   # SOURCE3 4 0.2676
+    angle_coeff @angle:c2-pe-sy harmonic 37.78 95.56   # SOURCE3 2 0.0462
+    angle_coeff @angle:ca-pe-n2 harmonic 40.97 102.03   # SOURCE3 1 0.0000
+    angle_coeff @angle:ca-pe-o harmonic 40.40 106.88   # SOURCE3 2 0.0018
+    angle_coeff @angle:ca-pe-p2 harmonic 50.96 100.79   # SOURCE3 1 0.0000
+    angle_coeff @angle:ca-pe-pf harmonic 48.44 99.70   # SOURCE3 2 0.0000
+    angle_coeff @angle:ca-pe-s harmonic 40.07 107.93   # SOURCE3 1 0.0000
+    angle_coeff @angle:c-pe-c2 harmonic 38.58 97.30   # SOURCE3 3 0.0335
+    angle_coeff @angle:ce-pe-n2 harmonic 41.45 100.55   # SOURCE3 1 0.0000
+    angle_coeff @angle:ce-pe-o harmonic 40.47 107.44   # SOURCE3 1 0.0000
+    angle_coeff @angle:ce-pe-p2 harmonic 51.42 99.56   # SOURCE3 1 0.0000
+    angle_coeff @angle:ce-pe-s harmonic 40.65 105.54   # SOURCE3 1 0.0000
+    angle_coeff @angle:cg-pe-n2 harmonic 44.31 101.79   # SOURCE3 1 0.0000
+    angle_coeff @angle:cg-pe-o harmonic 43.57 107.62   # SOURCE3 1 0.0000
+    angle_coeff @angle:cg-pe-p2 harmonic 52.47 104.68   # SOURCE3 2 5.1435
+    angle_coeff @angle:cg-pe-s harmonic 42.30 108.60   # SOURCE3 4 2.6981
+    angle_coeff @angle:n2-pe-n2 harmonic 45.26 108.14   # SOURCE3 1
+    angle_coeff @angle:n2-pe-ne harmonic 42.89 106.80   # SOURCE3 6 4.5981
+    angle_coeff @angle:n2-pe-o harmonic 44.34 115.39   # SOURCE3 1 0.0000
+    angle_coeff @angle:n2-pe-p2 harmonic 52.85 111.60   # SOURCE3 1
+    angle_coeff @angle:n2-pe-pe harmonic 48.70 109.40   # SOURCE3 1 0.0000
+    angle_coeff @angle:n2-pe-px harmonic 50.28 110.30   # SOURCE3 3 6.0548
+    angle_coeff @angle:n2-pe-py harmonic 54.11 93.68   # SOURCE3 1 0.0000
+    angle_coeff @angle:n2-pe-s harmonic 42.94 114.84   # SOURCE3 3 3.6512
+    angle_coeff @angle:n2-pe-sx harmonic 39.42 97.83   # SOURCE3 1 0.0000
+    angle_coeff @angle:n2-pe-sy harmonic 38.61 98.14   # SOURCE3 1 0.0000
+    angle_coeff @angle:ne-pe-o harmonic 42.65 110.24   # SOURCE3 3 3.8478
+    angle_coeff @angle:ne-pe-p2 harmonic 52.77 104.48   # SOURCE3 2 7.1207
+    angle_coeff @angle:ne-pe-s harmonic 42.21 109.19   # SOURCE3 5 3.6708
+    angle_coeff @angle:o-pe-o harmonic 44.01 119.96   # SOURCE3 1 0.0000
+    angle_coeff @angle:o-pe-p2 harmonic 52.71 114.23   # SOURCE3 1 0.0000
+    angle_coeff @angle:o-pe-pe harmonic 42.47 145.96   # SOURCE3 1 0.0000
+    angle_coeff @angle:o-pe-px harmonic 52.10 104.37   # SOURCE3 1 0.0000
+    angle_coeff @angle:o-pe-py harmonic 51.64 104.49   # SOURCE3 1 0.0000
+    angle_coeff @angle:o-pe-s harmonic 42.89 117.42   # SOURCE3 2 0.0426
+    angle_coeff @angle:o-pe-sx harmonic 38.02 106.59   # SOURCE3 1 0.0000
+    angle_coeff @angle:o-pe-sy harmonic 37.56 105.04   # SOURCE3 1 0.0000
+    angle_coeff @angle:p2-pe-pe harmonic 65.58 98.24   # SOURCE3 1 0.0000
+    angle_coeff @angle:p2-pe-px harmonic 64.12 108.28   # SOURCE3 2 6.2959
+    angle_coeff @angle:p2-pe-py harmonic 62.99 110.87   # SOURCE3 3 8.1645
+    angle_coeff @angle:p2-pe-s harmonic 53.42 111.28   # SOURCE3 1 0.0000
+    angle_coeff @angle:p2-pe-sx harmonic 51.26 95.73   # SOURCE3 1 0.0000
+    angle_coeff @angle:p2-pe-sy harmonic 50.47 95.95   # SOURCE3 1 0.0000
+    angle_coeff @angle:pe-pe-s harmonic 50.40 107.91   # SOURCE3 2 1.5577
+    angle_coeff @angle:px-pe-s harmonic 51.97 107.62   # SOURCE3 2 3.7266
+    angle_coeff @angle:py-pe-s harmonic 51.36 108.73   # SOURCE3 3 5.3201
+    angle_coeff @angle:s-pe-s harmonic 34.43 178.44   # SOURCE3 1 0.0000
+    angle_coeff @angle:s-pe-sx harmonic 38.72 108.32   # SOURCE3 2 3.0318
+    angle_coeff @angle:s-pe-sy harmonic 38.35 106.93   # SOURCE3 1 0.0000
+    angle_coeff @angle:c2-pf-ca harmonic 38.84 101.44   # SOURCE3 3 same_as_c2-pe-ca
+    angle_coeff @angle:c2-pf-cf harmonic 38.68 103.01   # SOURCE3 4 same_as_c2-pe-ce
+    angle_coeff @angle:c2-pf-ch harmonic 40.85 104.03   # SOURCE3 3 same_as_c2-pe-cg
+    angle_coeff @angle:c2-pf-n2 harmonic 44.94 94.14   # SOURCE3 1 same_as_c2-pe-n2
+    angle_coeff @angle:c2-pf-nf harmonic 41.85 98.70   # SOURCE3 12 same_as_c2-pe-ne
+    angle_coeff @angle:c2-pf-o harmonic 41.06 115.16   # SOURCE3 2 same_as_c2-pe-o
+    angle_coeff @angle:c2-pf-p2 harmonic 50.94 107.82   # SOURCE3 1 same_as_c2-pe-p2
+    angle_coeff @angle:c2-pf-pf harmonic 48.17 102.99   # SOURCE3 9 same_as_c2-pe-pe
+    angle_coeff @angle:c2-pf-px harmonic 51.11 97.37   # SOURCE3 4 same_as_c2-pe-px
+    angle_coeff @angle:c2-pf-py harmonic 50.92 96.71   # SOURCE3 4 same_as_c2-pe-py
+    angle_coeff @angle:c2-pf-s harmonic 41.06 111.16   # SOURCE3 2 same_as_c2-pe-s
+    angle_coeff @angle:c2-pf-sx harmonic 38.51 95.11   # SOURCE3 4 same_as_c2-pe-sx
+    angle_coeff @angle:c2-pf-sy harmonic 37.78 95.56   # SOURCE3 2 same_as_c2-pe-sy
+    angle_coeff @angle:ca-pf-n2 harmonic 40.97 102.03   # SOURCE3 1 same_as_ca-pe-n2
+    angle_coeff @angle:ca-pf-o harmonic 40.40 106.88   # SOURCE3 2 same_as_ca-pe-o
+    angle_coeff @angle:ca-pf-p2 harmonic 50.96 100.79   # SOURCE3 1 same_as_ca-pe-p2
+    angle_coeff @angle:ca-pf-pe harmonic 48.44 99.70   # SOURCE3 2 0.0000
+    angle_coeff @angle:ca-pf-s harmonic 40.07 107.93   # SOURCE3 1 same_as_ca-pe-s
+    angle_coeff @angle:c-pf-c2 harmonic 38.58 97.30   # SOURCE3 3 same_as_c-pe-c2
+    angle_coeff @angle:cf-pf-n2 harmonic 41.45 100.55   # SOURCE3 1 same_as_ce-pe-n2
+    angle_coeff @angle:cf-pf-o harmonic 40.47 107.44   # SOURCE3 1 same_as_ce-pe-o
+    angle_coeff @angle:cf-pf-p2 harmonic 51.42 99.56   # SOURCE3 1 same_as_ce-pe-p2
+    angle_coeff @angle:cf-pf-s harmonic 40.65 105.54   # SOURCE3 1 same_as_ce-pe-s
+    angle_coeff @angle:ch-pf-n2 harmonic 44.31 101.79   # SOURCE3 1 same_as_cg-pe-n2
+    angle_coeff @angle:ch-pf-o harmonic 43.57 107.62   # SOURCE3 1 same_as_cg-pe-o
+    angle_coeff @angle:ch-pf-p2 harmonic 52.47 104.68   # SOURCE3 2 same_as_cg-pe-p2
+    angle_coeff @angle:ch-pf-s harmonic 42.30 108.60   # SOURCE3 4 same_as_cg-pe-s
+    angle_coeff @angle:n2-pf-n2 harmonic 45.26 108.14   # SOURCE3 1 same_as_n2-pe-n2
+    angle_coeff @angle:n2-pf-nf harmonic 42.89 106.80   # SOURCE3 6 same_as_n2-pe-ne
+    angle_coeff @angle:n2-pf-o harmonic 44.34 115.39   # SOURCE3 1 same_as_n2-pe-o
+    angle_coeff @angle:n2-pf-p2 harmonic 52.85 111.60   # SOURCE3 1 same_as_n2-pe-p2
+    angle_coeff @angle:n2-pf-pf harmonic 48.70 109.40   # SOURCE3 1 same_as_n2-pe-pe
+    angle_coeff @angle:n2-pf-px harmonic 50.28 110.30   # SOURCE3 3 same_as_n2-pe-px
+    angle_coeff @angle:n2-pf-py harmonic 54.11 93.68   # SOURCE3 1 same_as_n2-pe-py
+    angle_coeff @angle:n2-pf-s harmonic 42.94 114.84   # SOURCE3 3 same_as_n2-pe-s
+    angle_coeff @angle:n2-pf-sx harmonic 39.42 97.83   # SOURCE3 1 same_as_n2-pe-sx
+    angle_coeff @angle:n2-pf-sy harmonic 38.61 98.14   # SOURCE3 1 same_as_n2-pe-sy
+    angle_coeff @angle:nf-pf-o harmonic 42.65 110.24   # SOURCE3 3 same_as_ne-pe-o
+    angle_coeff @angle:nf-pf-p2 harmonic 52.77 104.48   # SOURCE3 2 same_as_ne-pe-p2
+    angle_coeff @angle:nf-pf-s harmonic 42.21 109.19   # SOURCE3 5 same_as_ne-pe-s
+    angle_coeff @angle:o-pf-o harmonic 44.01 119.96   # SOURCE3 1 same_as_o-pe-o
+    angle_coeff @angle:o-pf-p2 harmonic 52.71 114.23   # SOURCE3 1 same_as_o-pe-p2
+    angle_coeff @angle:o-pf-pf harmonic 42.47 145.96   # SOURCE3 1 same_as_o-pe-pe
+    angle_coeff @angle:o-pf-px harmonic 52.10 104.37   # SOURCE3 1 same_as_o-pe-px
+    angle_coeff @angle:o-pf-py harmonic 51.64 104.49   # SOURCE3 1 same_as_o-pe-py
+    angle_coeff @angle:o-pf-s harmonic 42.89 117.42   # SOURCE3 2 same_as_o-pe-s
+    angle_coeff @angle:o-pf-sx harmonic 38.02 106.59   # SOURCE3 1 same_as_o-pe-sx
+    angle_coeff @angle:o-pf-sy harmonic 37.56 105.04   # SOURCE3 1 same_as_o-pe-sy
+    angle_coeff @angle:p2-pf-pf harmonic 65.58 98.24   # SOURCE3 1 same_as_p2-pe-pe
+    angle_coeff @angle:p2-pf-px harmonic 64.12 108.28   # SOURCE3 2 same_as_p2-pe-px
+    angle_coeff @angle:p2-pf-py harmonic 62.99 110.87   # SOURCE3 3 same_as_p2-pe-py
+    angle_coeff @angle:p2-pf-s harmonic 53.42 111.28   # SOURCE3 1 same_as_p2-pe-s
+    angle_coeff @angle:p2-pf-sx harmonic 51.26 95.73   # SOURCE3 1 same_as_p2-pe-sx
+    angle_coeff @angle:p2-pf-sy harmonic 50.47 95.95   # SOURCE3 1 same_as_p2-pe-sy
+    angle_coeff @angle:pf-pf-s harmonic 50.40 107.91   # SOURCE3 2 same_as_pe-pe-s
+    angle_coeff @angle:px-pf-s harmonic 51.97 107.62   # SOURCE3 2 same_as_px-pe-s
+    angle_coeff @angle:py-pf-s harmonic 51.36 108.73   # SOURCE3 3 same_as_py-pe-s
+    angle_coeff @angle:s-pf-s harmonic 34.43 178.44   # SOURCE3 1 same_as_s-pe-s
+    angle_coeff @angle:s-pf-sx harmonic 38.72 108.32   # SOURCE3 2 same_as_s-pe-sx
+    angle_coeff @angle:s-pf-sy harmonic 38.35 106.93   # SOURCE3 1 same_as_s-pe-sy
+    angle_coeff @angle:c3-px-ca harmonic 36.97 104.79   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-px-ce harmonic 37.00 104.86   # SOURCE3 4 0.6354
+    angle_coeff @angle:c3-px-cf harmonic 37.00 104.86   # SOURCE3 4 same_as_c3-px-ce
+    angle_coeff @angle:c3-px-ne harmonic 39.55 102.46   # SOURCE3 7 1.8685
+    angle_coeff @angle:c3-px-nf harmonic 39.55 102.46   # SOURCE3 7 same_as_c3-px-ne
+    angle_coeff @angle:c3-px-o harmonic 39.39 113.68   # SOURCE3 28 4.8990
+    angle_coeff @angle:c3-px-pe harmonic 47.82 105.73   # SOURCE3 10 4.4059
+    angle_coeff @angle:c3-px-pf harmonic 47.82 105.73   # SOURCE3 10 same_as_c3-px-pe
+    angle_coeff @angle:c3-px-py harmonic 45.50 103.11   # SOURCE3 3 0.8680
+    angle_coeff @angle:c3-px-sx harmonic 36.06 99.55   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-px-sy harmonic 35.30 103.41   # SOURCE3 1 0.0000
+    angle_coeff @angle:ca-px-ca harmonic 37.08 104.15   # SOURCE3 2 3.6168
+    angle_coeff @angle:ca-px-o harmonic 40.49 107.50   # SOURCE3 5 5.7355
+    angle_coeff @angle:c-px-c3 harmonic 36.70 101.72   # SOURCE3 1 0.0000
+    angle_coeff @angle:ce-px-ce harmonic 37.15 104.21   # SOURCE3 1 0.0000
+    angle_coeff @angle:ce-px-o harmonic 39.42 113.79   # SOURCE3 6 0.3877
+    angle_coeff @angle:cf-px-cf harmonic 37.15 104.21   # SOURCE3 1 same_as_ce-px-ce
+    angle_coeff @angle:cf-px-o harmonic 39.42 113.79   # SOURCE3 6 same_as_ce-px-o
+    angle_coeff @angle:c-px-o harmonic 37.98 114.47   # SOURCE3 1 0.0000
+    angle_coeff @angle:ne-px-ne harmonic 41.92 103.22   # SOURCE3 2 0.6807
+    angle_coeff @angle:ne-px-o harmonic 42.27 114.13   # SOURCE3 11 8.9737
+    angle_coeff @angle:nf-px-nf harmonic 41.92 103.22   # SOURCE3 2 same_as_ne-px-ne
+    angle_coeff @angle:nf-px-o harmonic 42.27 114.13   # SOURCE3 11 same_as_ne-px-o
+    angle_coeff @angle:o-px-pe harmonic 49.41 116.50   # SOURCE3 12 8.2925
+    angle_coeff @angle:o-px-pf harmonic 49.41 116.50   # SOURCE3 12 same_as_o-px-pe
+    angle_coeff @angle:o-px-py harmonic 45.90 114.20   # SOURCE3 5 1.7165
+    angle_coeff @angle:o-px-sx harmonic 35.81 112.81   # SOURCE3 3 0.8799
+    angle_coeff @angle:o-px-sy harmonic 35.59 113.54   # SOURCE3 3 0.5010
+    angle_coeff @angle:pe-px-pe harmonic 61.38 110.71   # SOURCE3 1 0.0000
+    angle_coeff @angle:pf-px-pf harmonic 61.38 110.71   # SOURCE3 1 same_as_pe-px-pe
+    angle_coeff @angle:py-px-py harmonic 56.72 107.78   # SOURCE3 1 0.0000
+    angle_coeff @angle:sx-px-sx harmonic 36.76 96.24   # SOURCE3 1 0.0000
+    angle_coeff @angle:sy-px-sy harmonic 35.53 102.36   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-py-n4 harmonic 37.34 103.83   # SOURCE3 4 0.0000
+    angle_coeff @angle:c3-py-na harmonic 38.76 106.89   # SOURCE3 2 0.0000
+    angle_coeff @angle:c3-py-o harmonic 38.95 117.87   # SOURCE3 13 2.3554
+    angle_coeff @angle:c3-py-oh harmonic 41.22 100.16   # SOURCE3 2 0.0000
+    angle_coeff @angle:c3-py-os harmonic 40.15 105.39   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-py-px harmonic 44.89 106.27   # SOURCE3 2 0.0000
+    angle_coeff @angle:c3-py-py harmonic 43.54 113.97   # SOURCE3 10 1.6346
+    angle_coeff @angle:c3-py-sx harmonic 34.74 106.36   # SOURCE3 4 0.0000
+    angle_coeff @angle:ca-py-ca harmonic 36.99 107.55   # SOURCE3 1 0.0000
+    angle_coeff @angle:ca-py-o harmonic 39.82 113.98   # SOURCE3 3 0.5309
+    angle_coeff @angle:ca-py-oh harmonic 40.90 102.68   # SOURCE4 5 1.2945
+    angle_coeff @angle:ca-py-os harmonic 40.66 103.75   # SOURCE3 2 0.0000
+    angle_coeff @angle:c-py-c3 harmonic 35.71 110.36   # SOURCE3 1 0.0000
+    angle_coeff @angle:c-py-c harmonic 36.23 104.20   # SOURCE3 1 0.0000
+    angle_coeff @angle:ce-py-ce harmonic 37.29 106.54   # SOURCE3 1 0.0000
+    angle_coeff @angle:ce-py-o harmonic 40.24 112.16   # SOURCE3 5 3.2594
+    angle_coeff @angle:ce-py-oh harmonic 40.58 104.77   # SOURCE3 6 2.1852
+    angle_coeff @angle:ce-py-os harmonic 40.82 103.34   # SOURCE3 2 0.0000
+    angle_coeff @angle:cf-py-cf harmonic 37.29 106.54   # SOURCE3 1 same_as_ce-py-ce
+    angle_coeff @angle:cf-py-o harmonic 40.24 112.16   # SOURCE3 5 same_as_ce-py-o
+    angle_coeff @angle:cf-py-oh harmonic 40.58 104.77   # SOURCE3 6 same_as_ce-py-oh
+    angle_coeff @angle:cf-py-os harmonic 40.82 103.34   # SOURCE3 2 same_as_ce-py-os
+    angle_coeff @angle:c-py-o harmonic 38.52 115.25   # SOURCE3 6 2.6519
+    angle_coeff @angle:c-py-oh harmonic 40.03 102.14   # SOURCE3 6 1.0654
+    angle_coeff @angle:c-py-os harmonic 41.32 95.74   # SOURCE3 3 9.0999
+    angle_coeff @angle:n3-py-ne harmonic 41.93 108.44   # SOURCE4 12 0.9498
+    angle_coeff @angle:n4-py-o harmonic 38.83 115.58   # SOURCE3 4 0.0000
+    angle_coeff @angle:n4-py-py harmonic 63.24 55.10   # SOURCE3 4 0.0000
+    angle_coeff @angle:na-py-o harmonic 40.78 122.40   # SOURCE3 2 0.0000
+    angle_coeff @angle:na-py-py harmonic 67.66 50.88   # SOURCE3 2 0.0000
+    angle_coeff @angle:ne-py-ne harmonic 43.51 106.29   # SOURCE3 1 0.0000
+    angle_coeff @angle:ne-py-o harmonic 44.00 113.21   # SOURCE3 15 3.8894
+    angle_coeff @angle:ne-py-oh harmonic 44.13 104.70   # SOURCE3 26 2.7513
+    angle_coeff @angle:ne-py-os harmonic 44.80 101.33   # SOURCE3 2 0.0000
+    angle_coeff @angle:nf-py-nf harmonic 43.51 106.29   # SOURCE3 1 same_as_ne-py-ne
+    angle_coeff @angle:nf-py-o harmonic 44.00 113.21   # SOURCE3 15 same_as_ne-py-o
+    angle_coeff @angle:nf-py-oh harmonic 44.13 104.70   # SOURCE3 26 same_as_ne-py-oh
+    angle_coeff @angle:nf-py-os harmonic 44.80 101.33   # SOURCE3 2 same_as_ne-py-os
+    angle_coeff @angle:oh-py-oh harmonic 45.06 101.78   # SOURCE3 35 2.2937
+    angle_coeff @angle:oh-py-pe harmonic 50.99 104.84   # SOURCE3 22 2.0337
+    angle_coeff @angle:oh-py-pf harmonic 50.99 104.84   # SOURCE3 22 same_as_oh-py-pe
+    angle_coeff @angle:oh-py-px harmonic 47.75 104.30   # SOURCE3 8 1.2772
+    angle_coeff @angle:oh-py-py harmonic 48.91 100.45   # SOURCE3 6 0.0000
+    angle_coeff @angle:oh-py-sx harmonic 37.44 100.94   # SOURCE3 4 0.0000
+    angle_coeff @angle:oh-py-sy harmonic 38.51 101.47   # SOURCE3 6 0.2490
+    angle_coeff @angle:o-py-oh harmonic 43.74 116.14   # SOURCE3 79 2.1455
+    angle_coeff @angle:o-py-os harmonic 43.55 116.79   # SOURCE3 17 1.3534
+    angle_coeff @angle:o-py-pe harmonic 49.46 114.56   # SOURCE3 12 3.6114
+    angle_coeff @angle:o-py-pf harmonic 49.46 114.56   # SOURCE3 12 same_as_o-py-pe
+    angle_coeff @angle:o-py-px harmonic 46.50 111.37   # SOURCE3 5 0.3803
+    angle_coeff @angle:o-py-py harmonic 44.97 120.43   # SOURCE3 16 6.0629
+    angle_coeff @angle:os-py-os harmonic 45.06 101.25   # SOURCE3 8 2.0860
+    angle_coeff @angle:os-py-py harmonic 47.94 104.48   # SOURCE3 4 0.0000
+    angle_coeff @angle:os-py-sx harmonic 36.90 103.86   # SOURCE3 2 0.0000
+    angle_coeff @angle:os-py-sy harmonic 38.37 102.12   # SOURCE3 2 0.0000
+    angle_coeff @angle:o-py-sx harmonic 34.68 118.56   # SOURCE3 7 6.2976
+    angle_coeff @angle:o-py-sy harmonic 36.96 111.71   # SOURCE3 5 1.1937
+    angle_coeff @angle:pe-py-pe harmonic 61.78 107.14   # SOURCE3 1 0.0000
+    angle_coeff @angle:pf-py-pf harmonic 61.78 107.14   # SOURCE3 1 same_as_pe-py-pe
+    angle_coeff @angle:py-py-py harmonic 55.80 112.70   # SOURCE3 1 0.0000
+    angle_coeff @angle:py-py-sx harmonic 58.65 61.54   # SOURCE3 4 0.0000
+    angle_coeff @angle:sy-py-sy harmonic 36.13 105.17   # SOURCE3 1 0.0000
+    angle_coeff @angle:c1-s2-o harmonic 65.76 117.25   # SOURCE3 1 0.0000
+    angle_coeff @angle:c2-s2-n2 harmonic 68.67 110.84   # SOURCE3 1 0.0000
+    angle_coeff @angle:c2-s2-o harmonic 66.18 114.70   # SOURCE2 1 0.0000
+    angle_coeff @angle:cl-s2-n1 harmonic 53.42 117.70   # SOURCE2 1 0.0000
+    angle_coeff @angle:f-s2-n1 harmonic 66.15 116.90   # SOURCE2 1 0.0000
+    angle_coeff @angle:n1-s2-o harmonic 73.05 108.46   # HF/6-31G* 1
+    angle_coeff @angle:n2-s2-o harmonic 67.93 121.20   # SOURCE2 2 0.8000
+    angle_coeff @angle:o-s2-o harmonic 67.99 116.17   # SOURCE3 1 0.0000
+    angle_coeff @angle:o-s2-s harmonic 63.79 118.30   # SOURCE2 1 0.0000
+    angle_coeff @angle:s-s2-s harmonic 63.50 115.04   # SOURCE3 1 0.0000
+    angle_coeff @angle:br-s4-br harmonic 64.61 98.02   # SOURCE3 1
+    angle_coeff @angle:br-s4-c3 harmonic 62.19 92.98   # SOURCE3 1 0.0000
+    angle_coeff @angle:br-s4-o harmonic 59.20 112.07   # SOURCE3 1 0.0000
+    angle_coeff @angle:c1-s4-c1 harmonic 65.35 93.55   # SOURCE3 1 0.0000
+    angle_coeff @angle:c1-s4-o harmonic 65.98 110.36   # SOURCE3 2 0.0000
+    angle_coeff @angle:c2-s4-c2 harmonic 62.00 102.29   # SOURCE3 1
+    angle_coeff @angle:c2-s4-c3 harmonic 63.48 94.95   # SOURCE3 1
+    angle_coeff @angle:c2-s4-o harmonic 66.61 107.09   # SOURCE3 1
+    angle_coeff @angle:c3-s4-c3 harmonic 62.07 96.82   # SOURCE3 11 1.5580
+    angle_coeff @angle:c3-s4-ca harmonic 62.99 95.00   # SOURCE3 1
+    angle_coeff @angle:c3-s4-f harmonic 66.32 91.70   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-s4-hs harmonic 46.55 90.60   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-s4-i harmonic 52.86 90.53   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-s4-n2 harmonic 69.07 90.59   # SOURCE3 1
+    angle_coeff @angle:c3-s4-n3 harmonic 65.18 94.49   # SOURCE3 4 1.5570
+    angle_coeff @angle:c3-s4-n harmonic 64.28 96.07   # SOURCE3 4 1.0354
+    angle_coeff @angle:c3-s4-n4 harmonic 61.99 92.47   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-s4-na harmonic 65.11 93.07   # SOURCE3 10 1.8813
+    angle_coeff @angle:c3-s4-nh harmonic 64.51 97.08   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-s4-no harmonic 62.53 89.53   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-s4-o harmonic 65.63 106.21   # SOURCE3 60 2.0426
+    angle_coeff @angle:c3-s4-oh harmonic 68.22 90.25   # SOURCE4 8 0.3023
+    angle_coeff @angle:c3-s4-os harmonic 68.23 90.06   # SOURCE3 4 0.4484
+    angle_coeff @angle:c3-s4-p2 harmonic 76.43 94.37   # SOURCE3 1
+    angle_coeff @angle:c3-s4-p3 harmonic 78.19 96.54   # SOURCE3 4 1.3634
+    angle_coeff @angle:c3-s4-p4 harmonic 73.69 97.40   # SOURCE3 1
+    angle_coeff @angle:c3-s4-p5 harmonic 78.32 99.18   # SOURCE3 1
+    angle_coeff @angle:c3-s4-s4 harmonic 64.31 89.50   # SOURCE3 1
+    angle_coeff @angle:c3-s4-s harmonic 61.31 98.72   # SOURCE3 2 0.0185
+    angle_coeff @angle:c3-s4-s6 harmonic 61.62 97.48   # SOURCE3 1
+    angle_coeff @angle:c3-s4-sh harmonic 60.74 94.66   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-s4-ss harmonic 60.58 95.31   # SOURCE3 3 1.4101
+    angle_coeff @angle:ca-s4-ca harmonic 63.26 95.21   # SOURCE3 1
+    angle_coeff @angle:ca-s4-o harmonic 66.01 106.63   # SOURCE3 1
+    angle_coeff @angle:c-s4-c3 harmonic 61.53 95.07   # SOURCE3 1
+    angle_coeff @angle:c-s4-c harmonic 63.34 86.83   # SOURCE3 1
+    angle_coeff @angle:cl-s4-cl harmonic 53.89 97.68   # SOURCE3 1 0.0000
+    angle_coeff @angle:cl-s4-o harmonic 58.13 108.34   # SOURCE3 2 0.0000
+    angle_coeff @angle:c-s4-o harmonic 63.97 106.17   # SOURCE3 1
+    angle_coeff @angle:cx-s4-cx harmonic 86.71 48.80   # SOURCE2 1 0.0000
+    angle_coeff @angle:cx-s4-o harmonic 64.10 110.00   # SOURCE2 1 0.0000
+    angle_coeff @angle:f-s4-f harmonic 69.99 92.71   # SOURCE2 3 0.1490
+    angle_coeff @angle:f-s4-o harmonic 70.11 106.81   # SOURCE2 2 0.0100
+    angle_coeff @angle:f-s4-s harmonic 59.78 107.50   # SOURCE2 1 0.0000
+    angle_coeff @angle:hs-s4-hs harmonic 37.79 87.00   # SOURCE3 2 0.0202
+    angle_coeff @angle:hs-s4-n1 harmonic 51.22 90.51   # HF/6-31G* 1
+    angle_coeff @angle:hs-s4-o harmonic 49.80 110.27   # SOURCE3 5 0.1908
+    angle_coeff @angle:i-s4-i harmonic 54.45 97.29   # SOURCE3 1
+    angle_coeff @angle:i-s4-o harmonic 47.32 113.91   # SOURCE3 1 0.0000
+    angle_coeff @angle:n1-s4-n1 harmonic 72.41 94.02   # HF/6-31G* 1
+    angle_coeff @angle:n1-s4-o harmonic 70.24 110.09   # HF/6-31G* 1
+    angle_coeff @angle:n2-s4-n2 harmonic 75.77 90.17   # SOURCE3 1
+    angle_coeff @angle:n2-s4-o harmonic 72.12 107.57   # SOURCE3 1
+    angle_coeff @angle:n3-s4-n3 harmonic 68.89 91.19   # SOURCE3 1 0.0000
+    angle_coeff @angle:n3-s4-o harmonic 67.59 109.07   # SOURCE3 6 2.3605
+    angle_coeff @angle:n4-s4-n4 harmonic 60.39 94.61   # SOURCE3 1 0.0000
+    angle_coeff @angle:n4-s4-o harmonic 63.17 104.91   # SOURCE3 3 0.4370
+    angle_coeff @angle:na-s4-na harmonic 63.63 103.10   # SOURCE3 1
+    angle_coeff @angle:na-s4-o harmonic 66.52 109.75   # SOURCE3 10 2.6919
+    angle_coeff @angle:nh-s4-nh harmonic 68.96 92.24   # SOURCE3 1 0.0000
+    angle_coeff @angle:nh-s4-o harmonic 68.40 107.54   # SOURCE3 3 0.0401
+    angle_coeff @angle:n-s4-n harmonic 68.03 91.30   # SOURCE3 1
+    angle_coeff @angle:n-s4-o harmonic 68.09 105.70   # SOURCE3 4 1.6857
+    angle_coeff @angle:no-s4-no harmonic 63.55 83.40   # SOURCE3 1 0.0000
+    angle_coeff @angle:no-s4-o harmonic 62.93 103.58   # SOURCE3 3 1.5109
+    angle_coeff @angle:oh-s4-oh harmonic 69.00 100.34   # SOURCE3 1
+    angle_coeff @angle:o-s4-o harmonic 74.43 110.61   # SOURCE3 5 3.6413
+    angle_coeff @angle:o-s4-oh harmonic 69.42 110.13   # SOURCE4 10 0.5760
+    angle_coeff @angle:o-s4-os harmonic 69.67 109.02   # SOURCE3 8 1.5005
+    angle_coeff @angle:o-s4-p2 harmonic 76.18 106.77   # SOURCE3 1
+    angle_coeff @angle:o-s4-p3 harmonic 79.76 106.51   # SOURCE3 8 4.0943
+    angle_coeff @angle:o-s4-p4 harmonic 75.38 103.36   # SOURCE3 1
+    angle_coeff @angle:o-s4-p5 harmonic 85.32 96.95   # SOURCE3 1
+    angle_coeff @angle:o-s4-s4 harmonic 63.80 104.55   # SOURCE3 1
+    angle_coeff @angle:o-s4-s harmonic 61.69 112.22   # SOURCE3 4 2.8682
+    angle_coeff @angle:o-s4-s6 harmonic 64.33 102.84   # SOURCE3 1
+    angle_coeff @angle:o-s4-sh harmonic 60.56 107.51   # SOURCE3 3 0.7511
+    angle_coeff @angle:os-s4-os harmonic 71.26 93.68   # SOURCE3 2 2.4166
+    angle_coeff @angle:o-s4-ss harmonic 60.06 109.49   # SOURCE3 5 1.8509
+    angle_coeff @angle:p2-s4-p2 harmonic 98.20 92.62   # SOURCE3 1
+    angle_coeff @angle:p3-s4-p3 harmonic 101.37 95.71   # SOURCE3 2 1.2239
+    angle_coeff @angle:p5-s4-p5 harmonic 104.72 93.86   # SOURCE3 1
+    angle_coeff @angle:s4-s4-s4 harmonic 65.42 90.17   # SOURCE3 1
+    angle_coeff @angle:s4-s4-s6 harmonic 65.42 90.17   # SOURCE3 1
+    angle_coeff @angle:s6-s4-s6 harmonic 64.23 93.52   # SOURCE3 1
+    angle_coeff @angle:sh-s4-sh harmonic 58.79 102.76   # SOURCE3 1 0.0000
+    angle_coeff @angle:sh-s4-ss harmonic 58.85 102.64   # SOURCE3 1
+    angle_coeff @angle:s-s4-s harmonic 59.87 108.08   # SOURCE3 1 0.0000
+    angle_coeff @angle:ss-s4-ss harmonic 61.05 95.47   # SOURCE3 1 0.0000
+    angle_coeff @angle:br-s6-br harmonic 67.11 101.57   # SOURCE3 1 0.0000
+    angle_coeff @angle:br-s6-c3 harmonic 63.24 98.99   # SOURCE3 1 0.0000
+    angle_coeff @angle:br-s6-f harmonic 63.06 100.60   # SOURCE2 1 0.0000
+    angle_coeff @angle:br-s6-o harmonic 63.90 107.58   # SOURCE3 6 0.3000
+    angle_coeff @angle:c1-s6-c1 harmonic 64.09 99.99   # SOURCE3 1 0.0000
+    angle_coeff @angle:c1-s6-o harmonic 68.10 108.23   # SOURCE3 4 0.0000
+    angle_coeff @angle:c2-s6-c2 harmonic 61.86 102.75   # SOURCE3 1
+    angle_coeff @angle:c2-s6-c3 harmonic 61.23 104.05   # SOURCE3 1
+    angle_coeff @angle:c2-s6-o harmonic 67.53 106.58   # SOURCE3 1
+    angle_coeff @angle:c3-s6-c3 harmonic 61.35 102.83   # SOURCE3 7 1.2531
+    angle_coeff @angle:c3-s6-ca harmonic 61.51 103.17   # SOURCE3 1
+    angle_coeff @angle:c3-s6-cy harmonic 62.55 94.57   # SOURCE4 8 0.4183
+    angle_coeff @angle:c3-s6-f harmonic 65.73 97.11   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-s6-hs harmonic 44.94 100.62   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-s6-i harmonic 50.82 97.74   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-s6-n2 harmonic 63.42 112.95   # SOURCE4 11 0.7920
+    angle_coeff @angle:c3-s6-n3 harmonic 65.71 101.38   # SOURCE4 60 0.9507
+    angle_coeff @angle:c3-s6-n harmonic 63.84 102.97   # SOURCE3 4 0.8785
+    angle_coeff @angle:c3-s6-n4 harmonic 61.33 99.40   # SOURCE3 3 0.4695
+    angle_coeff @angle:c3-s6-na harmonic 63.68 102.81   # SOURCE3 10 3.1256
+    angle_coeff @angle:c3-s6-nh harmonic 63.74 104.31   # SOURCE4 34 1.5848
+    angle_coeff @angle:c3-s6-no harmonic 60.08 99.57   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-s6-o harmonic 66.59 108.32   # SOURCE3 112 1.8014
+    angle_coeff @angle:c3-s6-oh harmonic 67.71 98.60   # SOURCE4 42 0.8366
+    angle_coeff @angle:c3-s6-os harmonic 68.68 96.32   # SOURCE4 30 0.4539
+    angle_coeff @angle:c3-s6-p2 harmonic 72.54 106.47   # SOURCE3 1
+    angle_coeff @angle:c3-s6-p3 harmonic 76.24 103.40   # SOURCE3 3 0.8516
+    angle_coeff @angle:c3-s6-p4 harmonic 71.10 104.12   # SOURCE3 1
+    angle_coeff @angle:c3-s6-p5 harmonic 77.16 103.46   # SOURCE3 1
+    angle_coeff @angle:c3-s6-s4 harmonic 61.78 98.10   # SOURCE3 1
+    angle_coeff @angle:c3-s6-s harmonic 60.70 104.50   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-s6-s6 harmonic 60.60 101.95   # SOURCE3 1
+    angle_coeff @angle:c3-s6-sh harmonic 60.07 101.84   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-s6-ss harmonic 59.68 102.47   # SOURCE3 3 1.7451
+    angle_coeff @angle:ca-s6-ca harmonic 61.80 103.08   # SOURCE3 1
+    angle_coeff @angle:ca-s6-o harmonic 68.37 104.07   # SOURCE4 59 0.5636
+    angle_coeff @angle:c-s6-c3 harmonic 60.12 101.24   # SOURCE3 1
+    angle_coeff @angle:c-s6-c harmonic 59.07 99.82   # SOURCE3 1
+    angle_coeff @angle:cc-s6-o harmonic 65.29 103.63   # SOURCE4 9 0.5934
+    angle_coeff @angle:cl-s6-cl harmonic 52.93 101.25   # SOURCE3 1 0.0000
+    angle_coeff @angle:cl-s6-f harmonic 57.88 99.00   # SOURCE2 1 0.0000
+    angle_coeff @angle:cl-s6-o harmonic 58.51 107.66   # SOURCE3 4 0.0000
+    angle_coeff @angle:c-s6-o harmonic 63.97 107.97   # SOURCE3 1
+    angle_coeff @angle:c-s6-os harmonic 64.36 102.12   # SOURCE3 1
+    angle_coeff @angle:cx-s6-cx harmonic 86.21 54.70   # SOURCE2 1 0.0000
+    angle_coeff @angle:cy-s6-o harmonic 63.83 110.22   # SOURCE4 20 1.1009
+    angle_coeff @angle:f-s6-f harmonic 70.81 94.70   # SOURCE2 3 0.9899
+    angle_coeff @angle:f-s6-o harmonic 72.38 106.48   # SOURCE3 2 0.0000
+    angle_coeff @angle:hs-s6-hs harmonic 35.84 99.02   # SOURCE3 2 0.0595
+    angle_coeff @angle:hs-s6-n1 harmonic 54.71 97.27   # HF/6-31G* 1
+    angle_coeff @angle:hs-s6-o harmonic 51.91 107.60   # SOURCE3 10 0.0343
+    angle_coeff @angle:i-s6-i harmonic 53.90 99.25   # SOURCE3 1
+    angle_coeff @angle:i-s6-o harmonic 47.73 109.74   # SOURCE3 2 0.0000
+    angle_coeff @angle:n1-s6-n1 harmonic 83.71 95.52   # HF/6-31G* 1
+    angle_coeff @angle:n1-s6-o harmonic 78.79 107.52   # HF/6-31G* 1
+    angle_coeff @angle:n2-s6-n2 harmonic 75.20 98.61   # SOURCE3 1
+    angle_coeff @angle:n2-s6-o harmonic 72.08 116.41   # SOURCE3 3 5.0830
+    angle_coeff @angle:n2-s6-oh harmonic 71.75 106.96   # SOURCE3 2 0.0000
+    angle_coeff @angle:n2-s6-os harmonic 73.30 103.25   # SOURCE3 1
+    angle_coeff @angle:n3-s6-n3 harmonic 71.49 98.57   # SOURCE4 7 0.2690
+    angle_coeff @angle:n3-s6-o harmonic 72.90 106.80   # SOURCE3 14 1.7908
+    angle_coeff @angle:n3-s6-os harmonic 72.84 99.26   # SOURCE4 8 0.5141
+    angle_coeff @angle:n4-s6-n4 harmonic 59.97 101.85   # SOURCE3 1 0.0000
+    angle_coeff @angle:n4-s6-o harmonic 65.83 102.92   # SOURCE3 10 1.5434
+    angle_coeff @angle:na-s6-na harmonic 67.74 98.04   # SOURCE3 1
+    angle_coeff @angle:na-s6-o harmonic 70.46 105.67   # SOURCE3 20 0.8019
+    angle_coeff @angle:nh-s6-nh harmonic 70.22 94.56   # SOURCE3 1 0.0000
+    angle_coeff @angle:nh-s6-o harmonic 70.23 109.12   # SOURCE3 6 0.9556
+    angle_coeff @angle:n-s6-n harmonic 66.18 104.16   # SOURCE3 1
+    angle_coeff @angle:n-s6-o harmonic 70.74 105.91   # SOURCE3 8 0.2953
+    angle_coeff @angle:no-s6-no harmonic 61.24 91.63   # SOURCE3 1 0.0000
+    angle_coeff @angle:no-s6-o harmonic 62.67 107.43   # SOURCE3 6 1.5494
+    angle_coeff @angle:n-s6-os harmonic 70.81 99.23   # SOURCE4 5 0.9794
+    angle_coeff @angle:oh-s6-oh harmonic 73.67 100.34   # SOURCE3 6 0.0076
+    angle_coeff @angle:oh-s6-os harmonic 75.33 96.62   # SOURCE4 26 0.6688
+    angle_coeff @angle:oh-s6-p2 harmonic 75.13 109.67   # SOURCE3 2 0.0000
+    angle_coeff @angle:o-s6-o harmonic 74.58 119.73   # SOURCE4 324 2.0530
+    angle_coeff @angle:o-s6-oh harmonic 74.13 108.21   # SOURCE3 18 0.7437
+    angle_coeff @angle:o-s6-os harmonic 74.58 107.84   # SOURCE3 12 0.7025
+    angle_coeff @angle:o-s6-p2 harmonic 76.65 106.61   # SOURCE3 1
+    angle_coeff @angle:o-s6-p3 harmonic 80.16 107.07   # SOURCE3 22 1.0550
+    angle_coeff @angle:o-s6-p4 harmonic 73.92 105.67   # SOURCE3 1
+    angle_coeff @angle:o-s6-p5 harmonic 81.69 106.64   # SOURCE3 1
+    angle_coeff @angle:o-s6-s4 harmonic 63.02 107.85   # SOURCE3 1
+    angle_coeff @angle:o-s6-s harmonic 63.52 110.29   # SOURCE3 6 2.2405
+    angle_coeff @angle:o-s6-s6 harmonic 63.55 106.07   # SOURCE3 1
+    angle_coeff @angle:o-s6-sh harmonic 62.53 106.81   # SOURCE3 6 0.6292
+    angle_coeff @angle:os-s6-os harmonic 74.80 98.70   # SOURCE3 1 0.0000
+    angle_coeff @angle:o-s6-ss harmonic 62.06 107.43   # SOURCE3 10 1.1423
+    angle_coeff @angle:p3-s6-p3 harmonic 94.93 110.17   # SOURCE3 4 5.3678
+    angle_coeff @angle:p5-s6-p5 harmonic 99.25 104.49   # SOURCE3 1
+    angle_coeff @angle:s4-s6-s4 harmonic 61.51 101.99   # SOURCE3 1
+    angle_coeff @angle:s4-s6-s6 harmonic 65.42 90.17   # SOURCE3 1
+    angle_coeff @angle:s6-s6-s6 harmonic 61.12 103.29   # SOURCE3 1
+    angle_coeff @angle:sh-s6-sh harmonic 59.41 106.43   # SOURCE3 1 0.0000
+    angle_coeff @angle:sh-s6-ss harmonic 60.36 102.64   # SOURCE3 1
+    angle_coeff @angle:s-s6-s harmonic 60.63 109.34   # SOURCE3 1 0.0000
+    angle_coeff @angle:ss-s6-ss harmonic 60.46 101.82   # SOURCE3 1 0.0000
+    angle_coeff @angle:br-sh-hs harmonic 43.54 95.64   # SOURCE3 1 0.0000
+    angle_coeff @angle:c1-sh-hs harmonic 48.23 95.99   # calculated_based_on_C#C-SH 0
+    angle_coeff @angle:c2-sh-hs harmonic 45.81 97.08   # SOURCE4 5 0.3132
+    angle_coeff @angle:c3-sh-hs harmonic 44.94 96.60   # SOURCE3 12 0.8009
+    angle_coeff @angle:ca-sh-hs harmonic 46.32 94.84   # SOURCE4 13 0.4130
+    angle_coeff @angle:cc-sh-hs harmonic 46.41 95.38   # SOURCE4 8 1.1410
+    angle_coeff @angle:c-sh-hs harmonic 45.96 96.07   # SOURCE3 6 1.1164
+    angle_coeff @angle:f-sh-hs harmonic 48.09 96.50   # SOURCE3 1 0.0000
+    angle_coeff @angle:hs-sh-hs harmonic 37.45 93.72   # SOURCE3 3 0.4777
+    angle_coeff @angle:hs-sh-i harmonic 37.09 96.44   # SOURCE3 1 0.0000
+    angle_coeff @angle:hs-sh-n1 harmonic 51.69 93.51   # HF/6-31G* 1
+    angle_coeff @angle:hs-sh-n2 harmonic 48.12 95.82   # SOURCE3 5 3.1495
+    angle_coeff @angle:hs-sh-n harmonic 48.41 95.59   # SOURCE3 4 3.9065
+    angle_coeff @angle:hs-sh-n3 harmonic 48.06 95.98   # SOURCE3 3 1.1735
+    angle_coeff @angle:hs-sh-n4 harmonic 47.15 93.13   # SOURCE3 3 0.1675
+    angle_coeff @angle:hs-sh-na harmonic 48.12 97.38   # SOURCE3 9 1.0223
+    angle_coeff @angle:hs-sh-nh harmonic 47.52 101.11   # SOURCE3 1 0.0000
+    angle_coeff @angle:hs-sh-no harmonic 47.35 92.93   # SOURCE3 1 0.0000
+    angle_coeff @angle:hs-sh-o harmonic 48.22 109.23   # SOURCE3 2 0.0068
+    angle_coeff @angle:hs-sh-oh harmonic 48.75 98.64   # SOURCE3 2 0.0605
+    angle_coeff @angle:hs-sh-os harmonic 49.35 98.15   # SOURCE3 3 0.1661
+    angle_coeff @angle:hs-sh-p2 harmonic 56.52 99.12   # SOURCE3 10 5.4110
+    angle_coeff @angle:hs-sh-p3 harmonic 53.11 95.81   # SOURCE3 3 0.4396
+    angle_coeff @angle:hs-sh-p4 harmonic 54.01 94.22   # SOURCE3 4 0.7605
+    angle_coeff @angle:hs-sh-p5 harmonic 54.80 94.52   # SOURCE3 3 0.5589
+    angle_coeff @angle:hs-sh-s harmonic 40.94 102.87   # SOURCE3 2 0.0000
+    angle_coeff @angle:hs-sh-s4 harmonic 42.04 92.16   # SOURCE3 3 1.6519
+    angle_coeff @angle:hs-sh-s6 harmonic 42.91 93.83   # SOURCE3 3 1.2561
+    angle_coeff @angle:hs-sh-sh harmonic 42.80 99.07   # SOURCE3 2 0.0000
+    angle_coeff @angle:hs-sh-ss harmonic 42.59 99.17   # SOURCE3 3 0.2457
+    angle_coeff @angle:br-ss-br harmonic 67.00 102.92   # SOURCE3 1 0.0000
+    angle_coeff @angle:br-ss-c3 harmonic 63.06 99.03   # SOURCE3 1 0.0000
+    angle_coeff @angle:c1-ss-c1 harmonic 66.30 98.30   # SOURCE2 1 0.0000
+    angle_coeff @angle:c1-ss-c3 harmonic 62.89 99.90   # SOURCE2 1 0.0000
+    angle_coeff @angle:c2-ss-c2 harmonic 63.71 99.56   # SOURCE3 1 0.0000
+    angle_coeff @angle:c2-ss-c3 harmonic 61.87 100.37   # SOURCE4 100 2.3280
+    angle_coeff @angle:c2-ss-cy harmonic 65.30 88.61   # SOURCE4 27 0.4481
+    angle_coeff @angle:c2-ss-n2 harmonic 64.45 106.76   # SOURCE3 1 0.0000
+    angle_coeff @angle:c2-ss-na harmonic 65.02 100.51   # SOURCE3 6 6.9702
+    angle_coeff @angle:c2-ss-os harmonic 69.78 89.76   # SOURCE3 1 0.0000
+    angle_coeff @angle:c2-ss-ss harmonic 64.78 92.26   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-ss-c3 harmonic 60.63 99.92   # SOURCE3 14 2.0723
+    angle_coeff @angle:c3-ss-ca harmonic 60.80 102.12   # SOURCE4 161 1.3084
+    angle_coeff @angle:c3-ss-cc harmonic 61.74 100.75   # CORR 87
+    angle_coeff @angle:c3-ss-cd harmonic 61.74 100.75   # CORR 87
+    angle_coeff @angle:c3-ss-cl harmonic 56.40 99.40   # SOURCE2 1 0.0000
+    angle_coeff @angle:c3-ss-cy harmonic 61.94 94.32   # SOURCE4 62 0.3646
+    angle_coeff @angle:c3-ss-f harmonic 63.40 97.49   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-ss-i harmonic 56.03 100.00   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-ss-n1 harmonic 65.93 98.44   # HF/6-31G* 1
+    angle_coeff @angle:c3-ss-n2 harmonic 65.94 96.42   # SOURCE3 5 1.3604
+    angle_coeff @angle:c3-ss-n3 harmonic 64.10 98.83   # SOURCE3 3 0.2909
+    angle_coeff @angle:c3-ss-n harmonic 63.71 100.30   # SOURCE3 4 0.6579
+    angle_coeff @angle:c3-ss-n4 harmonic 62.94 97.79   # SOURCE3 3 0.2002
+    angle_coeff @angle:c3-ss-na harmonic 63.51 100.14   # SOURCE3 12 1.7415
+    angle_coeff @angle:c3-ss-nh harmonic 63.75 100.63   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-ss-no harmonic 62.40 98.62   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-ss-o harmonic 64.67 106.60   # SOURCE3 2 1.6714
+    angle_coeff @angle:c3-ss-oh harmonic 65.29 98.28   # SOURCE3 2 1.4326
+    angle_coeff @angle:c3-ss-os harmonic 64.97 98.21   # SOURCE3 4 1.7097
+    angle_coeff @angle:c3-ss-p2 harmonic 80.22 98.41   # SOURCE3 8 0.9454
+    angle_coeff @angle:c3-ss-p3 harmonic 76.29 98.70   # SOURCE3 3 0.0356
+    angle_coeff @angle:c3-ss-p4 harmonic 76.93 98.16   # SOURCE3 4 0.1361
+    angle_coeff @angle:c3-ss-p5 harmonic 75.86 100.22   # SOURCE4 23 1.1410
+    angle_coeff @angle:c3-ss-s4 harmonic 60.11 96.37   # SOURCE3 3 0.0202
+    angle_coeff @angle:c3-ss-s harmonic 59.94 101.90   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-ss-s6 harmonic 60.94 96.76   # SOURCE3 3 1.5680
+    angle_coeff @angle:c3-ss-sh harmonic 60.36 101.93   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-ss-ss harmonic 60.34 103.10   # SOURCE4 70 1.3377
+    angle_coeff @angle:ca-ss-ca harmonic 62.76 98.71   # SOURCE4 97 1.2321
+    angle_coeff @angle:ca-ss-cc harmonic 66.53 89.47   # CORR 134
+    angle_coeff @angle:ca-ss-cd harmonic 66.53 89.47   # CORR 134
+    angle_coeff @angle:ca-ss-cl harmonic 56.45 101.05   # SOURCE3 1 0.0000
+    angle_coeff @angle:ca-ss-n harmonic 65.76 97.16   # SOURCE3 1
+    angle_coeff @angle:ca-ss-na harmonic 64.76 99.32   # SOURCE3 1
+    angle_coeff @angle:ca-ss-nc harmonic 69.21 94.76   # SOURCE3 1 0.0000
+    angle_coeff @angle:ca-ss-nd harmonic 69.21 94.76   # SOURCE3 1 same_as_ca-ss-nc
+    angle_coeff @angle:ca-ss-ss harmonic 60.39 104.90   # SOURCE4 19 0.8743
+    angle_coeff @angle:c-ss-c2 harmonic 65.63 92.43   # SOURCE3 1 0.0000
+    angle_coeff @angle:c-ss-c3 harmonic 61.48 100.29   # SOURCE3 5 2.2127
+    angle_coeff @angle:c-ss-c harmonic 62.20 101.40   # SOURCE3 1 0.0000
+    angle_coeff @angle:c-ss-cc harmonic 65.61 92.43   # SOURCE4 14 2.3600
+    angle_coeff @angle:cc-ss-cc harmonic 67.01 89.91   # SOURCE3 11 2.2164
+    angle_coeff @angle:cc-ss-cd harmonic 67.07 89.74   # SOURCE4 49 0.7509
+    angle_coeff @angle:cc-ss-n harmonic 66.42 97.16   # SOURCE3 1 same_as_cd-ss-n
+    angle_coeff @angle:cc-ss-na harmonic 65.39 99.33   # SOURCE3 18 same_as_cd-ss-na
+    angle_coeff @angle:cc-ss-nc harmonic 70.31 94.08   # CORR 13
+    angle_coeff @angle:cc-ss-os harmonic 66.48 98.81   # SOURCE3 2 2.1583
+    angle_coeff @angle:cc-ss-ss harmonic 63.91 94.76   # CORR 13
+    angle_coeff @angle:cd-ss-cd harmonic 67.01 89.91   # SOURCE3 11 2.2164
+    angle_coeff @angle:cd-ss-n harmonic 66.42 97.16   # SOURCE3 1 0.0000
+    angle_coeff @angle:cd-ss-na harmonic 65.39 99.33   # SOURCE3 18 2.5847
+    angle_coeff @angle:cd-ss-nd harmonic 70.31 94.08   # CORR 13
+    angle_coeff @angle:cd-ss-os harmonic 66.48 98.81   # SOURCE3 2 same_as_cc-ss-os
+    angle_coeff @angle:cd-ss-ss harmonic 63.91 94.76   # CORR 13
+    angle_coeff @angle:cl-ss-cl harmonic 52.39 103.37   # SOURCE3 1 0.0000
+    angle_coeff @angle:cx-ss-cx harmonic 87.49 48.30   # SOURCE2 1 0.0000
+    angle_coeff @angle:f-ss-f harmonic 66.18 98.30   # SOURCE2 1 0.0000
+    angle_coeff @angle:f-ss-ss harmonic 59.85 108.30   # SOURCE2 1 0.0000
+    angle_coeff @angle:i-ss-i harmonic 58.15 106.29   # SOURCE3 1 0.0000
+    angle_coeff @angle:n1-ss-n1 harmonic 73.07 96.96   # HF/6-31G* 1
+    angle_coeff @angle:n2-ss-n2 harmonic 71.12 96.75   # SOURCE3 1 0.0000
+    angle_coeff @angle:n3-ss-n3 harmonic 66.50 102.34   # SOURCE3 1 0.0000
+    angle_coeff @angle:n4-ss-n4 harmonic 63.55 101.19   # SOURCE3 1 0.0000
+    angle_coeff @angle:na-ss-na harmonic 65.92 102.81   # SOURCE3 1 0.0000
+    angle_coeff @angle:nc-ss-nc harmonic 75.03 97.94   # CORR 9
+    angle_coeff @angle:nd-ss-nd harmonic 75.03 97.94   # CORR 9
+    angle_coeff @angle:nh-ss-nh harmonic 65.30 107.89   # SOURCE3 1 0.0000
+    angle_coeff @angle:n-ss-n harmonic 66.45 103.10   # SOURCE3 1 0.0000
+    angle_coeff @angle:no-ss-no harmonic 61.43 106.43   # SOURCE3 1 0.0000
+    angle_coeff @angle:oh-ss-oh harmonic 68.23 104.25   # SOURCE3 1 0.0000
+    angle_coeff @angle:o-ss-o harmonic 69.80 119.30   # SOURCE2 1 0.0000
+    angle_coeff @angle:o-ss-p5 harmonic 78.64 106.41   # SOURCE3 1 0.0000
+    angle_coeff @angle:o-ss-s6 harmonic 62.35 105.39   # SOURCE3 1
+    angle_coeff @angle:os-ss-os harmonic 67.76 102.99   # SOURCE3 1 0.0000
+    angle_coeff @angle:o-ss-ss harmonic 62.04 112.70   # SOURCE2 1 0.0000
+    angle_coeff @angle:p2-ss-p2 harmonic 105.52 99.52   # SOURCE3 1 0.0000
+    angle_coeff @angle:p3-ss-p3 harmonic 96.77 101.67   # SOURCE3 1
+    angle_coeff @angle:p5-ss-p5 harmonic 103.25 89.83   # SOURCE3 1 0.0000
+    angle_coeff @angle:s4-ss-s4 harmonic 60.86 96.08   # SOURCE3 1 0.0000
+    angle_coeff @angle:s4-ss-s6 harmonic 59.93 101.26   # SOURCE3 1
+    angle_coeff @angle:s6-ss-s6 harmonic 60.46 101.81   # SOURCE3 1 0.0000
+    angle_coeff @angle:sh-ss-sh harmonic 60.28 107.54   # SOURCE3 1 0.0000
+    angle_coeff @angle:sh-ss-ss harmonic 60.81 106.53   # SOURCE3 1
+    angle_coeff @angle:s-ss-s harmonic 57.67 115.04   # SOURCE3 1
+    angle_coeff @angle:ss-ss-ss harmonic 60.44 108.76   # SOURCE4 8 0.2385
+    angle_coeff @angle:c3-sx-ca harmonic 61.85 96.41   # SOURCE4 13 0.3130
+    angle_coeff @angle:c3-sx-cc harmonic 62.52 95.11   # SOURCE4 17 0.6557
+    angle_coeff @angle:c3-sx-ce harmonic 62.82 94.95   # SOURCE3 3 0.0007
+    angle_coeff @angle:c3-sx-cf harmonic 62.82 94.95   # SOURCE3 3 same_as_c3-sx-ce
+    angle_coeff @angle:c3-sx-ne harmonic 65.33 90.06   # SOURCE3 5 1.9627
+    angle_coeff @angle:c3-sx-nf harmonic 65.33 90.06   # SOURCE3 5 same_as_c3-sx-ne
+    angle_coeff @angle:c3-sx-o harmonic 64.94 107.88   # SOURCE3 30 0.8721
+    angle_coeff @angle:c3-sx-pe harmonic 76.99 94.32   # SOURCE3 7 0.5547
+    angle_coeff @angle:c3-sx-pf harmonic 76.99 94.32   # SOURCE3 7 same_as_c3-sx-pe
+    angle_coeff @angle:c3-sx-px harmonic 74.26 96.46   # SOURCE3 3 1.3351
+    angle_coeff @angle:c3-sx-py harmonic 74.13 95.67   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-sx-sx harmonic 57.22 91.47   # SOURCE3 4 1.9919
+    angle_coeff @angle:c3-sx-sy harmonic 58.71 95.47   # SOURCE3 3 2.8422
+    angle_coeff @angle:ca-sx-ca harmonic 61.97 95.21   # SOURCE3 1 0.0000
+    angle_coeff @angle:ca-sx-o harmonic 64.82 106.89   # SOURCE4 25 0.5562
+    angle_coeff @angle:c-sx-c3 harmonic 62.01 92.71   # SOURCE3 3 0.3095
+    angle_coeff @angle:c-sx-c harmonic 62.83 86.85   # SOURCE3 1 0.0000
+    angle_coeff @angle:cc-sx-o harmonic 65.92 104.49   # SOURCE4 17 1.7759
+    angle_coeff @angle:ce-sx-ce harmonic 63.02 94.96   # SOURCE3 1 0.0000
+    angle_coeff @angle:ce-sx-o harmonic 65.38 107.47   # SOURCE3 5 0.3128
+    angle_coeff @angle:cf-sx-cf harmonic 63.02 94.96   # SOURCE3 1 same_as_ce-sx-ce
+    angle_coeff @angle:cf-sx-o harmonic 65.38 107.47   # SOURCE3 5 same_as_ce-sx-o
+    angle_coeff @angle:c-sx-o harmonic 63.47 106.17   # SOURCE3 5 0.9477
+    angle_coeff @angle:ne-sx-ne harmonic 66.37 90.17   # SOURCE3 1 0.0000
+    angle_coeff @angle:ne-sx-o harmonic 65.36 109.20   # SOURCE3 7 1.4542
+    angle_coeff @angle:nf-sx-nf harmonic 66.37 90.17   # SOURCE3 1 same_as_ne-sx-ne
+    angle_coeff @angle:nf-sx-o harmonic 65.36 109.20   # SOURCE3 7 same_as_ne-sx-o
+    angle_coeff @angle:o-sx-pe harmonic 77.00 106.43   # SOURCE3 9 2.8345
+    angle_coeff @angle:o-sx-pf harmonic 77.00 106.43   # SOURCE3 9 same_as_o-sx-pe
+    angle_coeff @angle:o-sx-px harmonic 75.16 104.77   # SOURCE3 3 1.9810
+    angle_coeff @angle:o-sx-py harmonic 73.10 109.13   # SOURCE3 7 5.6840
+    angle_coeff @angle:o-sx-sx harmonic 55.68 104.65   # SOURCE3 6 3.0524
+    angle_coeff @angle:o-sx-sy harmonic 59.44 103.41   # SOURCE3 5 0.9618
+    angle_coeff @angle:pe-sx-pe harmonic 99.19 92.62   # SOURCE3 1 0.0000
+    angle_coeff @angle:pf-sx-pf harmonic 99.19 92.62   # SOURCE3 1 same_as_pe-sx-pe
+    angle_coeff @angle:py-sx-py harmonic 110.11 69.23   # SOURCE3 3 17.4143
+    angle_coeff @angle:sx-sx-sx harmonic 58.65 84.90   # SOURCE3 1 0.0000
+    angle_coeff @angle:sy-sx-sy harmonic 59.25 93.52   # SOURCE3 1 0.0000
+    angle_coeff @angle:c3-sy-ca harmonic 60.74 103.86   # SOURCE4 54 0.3180
+    angle_coeff @angle:c3-sy-cc harmonic 61.24 102.19   # SOURCE4 12 1.5324
+    angle_coeff @angle:c3-sy-ce harmonic 60.79 103.81   # SOURCE3 3 0.3368
+    angle_coeff @angle:c3-sy-cf harmonic 60.79 103.81   # SOURCE3 3 same_as_c3-sy-ce
+    angle_coeff @angle:c3-sy-ne harmonic 63.01 103.12   # SOURCE3 5 4.1882
+    angle_coeff @angle:c3-sy-nf harmonic 63.01 103.12   # SOURCE3 5 same_as_c3-sy-ne
+    angle_coeff @angle:c3-sy-o harmonic 65.97 108.48   # SOURCE3 62 0.8576
+    angle_coeff @angle:c3-sy-pe harmonic 71.79 106.03   # SOURCE3 6 2.6117
+    angle_coeff @angle:c3-sy-pf harmonic 71.79 106.03   # SOURCE3 6 same_as_c3-sy-pe
+    angle_coeff @angle:c3-sy-px harmonic 71.71 103.62   # SOURCE3 3 0.7078
+    angle_coeff @angle:c3-sy-py harmonic 73.48 103.39   # SOURCE3 3 0.4563
+    angle_coeff @angle:c3-sy-sx harmonic 56.27 104.64   # SOURCE3 3 4.6276
+    angle_coeff @angle:c3-sy-sy harmonic 57.43 100.78   # SOURCE3 4 1.1633
+    angle_coeff @angle:ca-sy-ca harmonic 60.65 104.04   # SOURCE4 25 2.0762
+    angle_coeff @angle:ca-sy-cc harmonic 60.36 105.09   # SOURCE4 5 0.3628
+    angle_coeff @angle:ca-sy-n3 harmonic 64.10 102.48   # SOURCE4 180 1.0802
+    angle_coeff @angle:ca-sy-n harmonic 62.89 105.45   # SOURCE4 51 1.1497
+    angle_coeff @angle:ca-sy-ne harmonic 62.86 103.47   # SOURCE4 11 1.6071
+    angle_coeff @angle:ca-sy-nh harmonic 62.86 105.59   # SOURCE4 78 1.5805
+    angle_coeff @angle:ca-sy-o harmonic 65.84 108.73   # SOURCE3 26 1.2638
+    angle_coeff @angle:ca-sy-oh harmonic 65.64 101.25   # SOURCE4 23 0.9100
+    angle_coeff @angle:ca-sy-os harmonic 67.64 92.98   # SOURCE3 1 0.0000
+    angle_coeff @angle:c-sy-c3 harmonic 60.09 101.25   # SOURCE3 3 1.1850
+    angle_coeff @angle:c-sy-c harmonic 59.23 99.81   # SOURCE3 1 0.0000
+    angle_coeff @angle:cc-sy-n3 harmonic 64.10 102.54   # CORR 30
+    angle_coeff @angle:cc-sy-o harmonic 66.17 107.71   # CORR 100
+    angle_coeff @angle:cd-sy-n3 harmonic 64.10 102.54   # CORR 30
+    angle_coeff @angle:cd-sy-nh harmonic 65.53 97.20   # SOURCE4 6 0.2429
+    angle_coeff @angle:cd-sy-o harmonic 66.17 107.71   # CORR 100
+    angle_coeff @angle:ce-sy-ce harmonic 61.09 102.78   # SOURCE3 1 0.0000
+    angle_coeff @angle:ce-sy-o harmonic 66.35 107.25   # SOURCE3 10 0.5477
+    angle_coeff @angle:cf-sy-cf harmonic 61.09 102.78   # SOURCE3 1 same_as_ce-sy-ce
+    angle_coeff @angle:cf-sy-o harmonic 66.35 107.25   # SOURCE3 10 same_as_ce-sy-o
+    angle_coeff @angle:c-sy-o harmonic 64.07 107.23   # SOURCE3 10 0.8425
+    angle_coeff @angle:f-sy-o harmonic 63.64 105.60   # SOURCE4 7 0.2000
+    angle_coeff @angle:n2-sy-o harmonic 61.16 123.53   # SOURCE4 6 1.2388
+    angle_coeff @angle:n3-sy-ne harmonic 66.36 102.40   # SOURCE4 5 1.3390
+    angle_coeff @angle:n3-sy-o harmonic 70.45 107.11   # SOURCE4 375 1.1257
+    angle_coeff @angle:na-sy-na harmonic 67.74 98.04   # SOURCE3 1
+    angle_coeff @angle:nc-sy-nc harmonic 75.24 98.04   # SOURCE3 2
+    angle_coeff @angle:nd-sy-nd harmonic 75.24 98.04   # SOURCE3 2
+    angle_coeff @angle:ne-sy-ne harmonic 66.58 98.62   # SOURCE3 1 0.0000
+    angle_coeff @angle:ne-sy-o harmonic 68.89 107.06   # SOURCE3 14 2.2705
+    angle_coeff @angle:nf-sy-nf harmonic 66.58 98.62   # SOURCE3 1 same_as_ne-sy-ne
+    angle_coeff @angle:nf-sy-o harmonic 68.89 107.06   # SOURCE3 14 same_as_ne-sy-o
+    angle_coeff @angle:nh-sy-o harmonic 70.18 106.38   # SOURCE4 123 1.6517
+    angle_coeff @angle:n-sy-o harmonic 69.79 107.50   # SOURCE4 61 1.8720
+    angle_coeff @angle:o-sy-o harmonic 72.40 121.88   # SOURCE3 46 0.9495
+    angle_coeff @angle:o-sy-oh harmonic 72.26 106.93   # SOURCE3 8 0.7424
+    angle_coeff @angle:o-sy-os harmonic 70.39 108.31   # SOURCE4 7 0.1222
+    angle_coeff @angle:o-sy-pe harmonic 75.40 106.90   # SOURCE3 12 1.4524
+    angle_coeff @angle:o-sy-pf harmonic 75.40 106.90   # SOURCE3 12 same_as_o-sy-pe
+    angle_coeff @angle:o-sy-px harmonic 74.45 106.17   # SOURCE3 6 0.7059
+    angle_coeff @angle:o-sy-py harmonic 76.54 106.67   # SOURCE3 10 0.6478
+    angle_coeff @angle:o-sy-sx harmonic 58.62 106.33   # SOURCE3 10 2.0456
+    angle_coeff @angle:o-sy-sy harmonic 58.79 106.19   # SOURCE3 12 0.1754
+    angle_coeff @angle:py-sy-py harmonic 92.79 104.49   # SOURCE3 1 0.0000
+    angle_coeff @angle:sx-sy-sx harmonic 56.74 101.99   # SOURCE3 1 0.0000
+    angle_coeff @angle:sy-sy-sy harmonic 56.50 103.29   # SOURCE3 1 0.0000
+    angle_coeff @angle:c2-c1-cf harmonic 58.18 179.01   # NEW 6
+    angle_coeff @angle:c3-c1-ch harmonic 55.79 178.52   # NEW 39
+    angle_coeff @angle:nf-c1-s harmonic 57.59 175.81   # NEW 8
+    angle_coeff @angle:br-c2-cf harmonic 63.21 121.59   # NEW 7
+    angle_coeff @angle:cd-c2-h4 harmonic 49.19 120.33   # NEW 7
+    angle_coeff @angle:cd-c2-nh harmonic 69.46 122.96   # NEW 10
+    angle_coeff @angle:cd-c2-o harmonic 72.80 123.59   # NEW 6
+    angle_coeff @angle:cf-c2-cl harmonic 58.06 123.90   # NEW 11
+    angle_coeff @angle:cf-c2-h4 harmonic 49.38 122.29   # NEW 75
+    angle_coeff @angle:cf-c2-na harmonic 68.82 123.71   # NEW 6
+    angle_coeff @angle:cf-c2-nh harmonic 70.64 120.72   # NEW 93
+    angle_coeff @angle:cf-c2-no harmonic 68.45 119.65   # NEW 5
+    angle_coeff @angle:cf-c2-o harmonic 73.66 123.08   # NEW 5
+    angle_coeff @angle:cf-c2-oh harmonic 70.90 123.27   # NEW 42
+    angle_coeff @angle:cf-c2-os harmonic 70.47 122.52   # NEW 51
+    angle_coeff @angle:h4-c2-nf harmonic 52.87 119.63   # NEW 10
+    angle_coeff @angle:h5-c2-nf harmonic 52.76 119.62   # NEW 17
+    angle_coeff @angle:nf-c2-os harmonic 74.86 118.76   # NEW 5
+    angle_coeff @angle:nf-c2-ss harmonic 65.41 120.06   # NEW 9
+    angle_coeff @angle:n-c2-nf harmonic 70.89 125.38   # NEW 10
+    angle_coeff @angle:ca-c3-cf harmonic 63.81 112.33   # NEW 51
+    angle_coeff @angle:cd-c3-cx harmonic 63.85 112.55   # NEW 5
+    angle_coeff @angle:c-c3-cf harmonic 64.02 111.98   # NEW 16
+    angle_coeff @angle:cd-c3-hx harmonic 47.17 111.02   # NEW 9
+    angle_coeff @angle:cd-c3-n2 harmonic 66.85 110.47   # NEW 11
+    angle_coeff @angle:cd-c3-n4 harmonic 64.88 115.58   # NEW 6
+    angle_coeff @angle:cd-c3-na harmonic 66.43 113.39   # NEW 8
+    angle_coeff @angle:cd-c3-p5 harmonic 76.89 116.23   # NEW 6
+    angle_coeff @angle:cf-c3-cf harmonic 64.24 111.44   # NEW 18
+    angle_coeff @angle:cf-c3-n harmonic 67.09 110.41   # NEW 6
+    angle_coeff @angle:cf-c3-oh harmonic 68.00 111.05   # NEW 17
+    angle_coeff @angle:cf-c3-os harmonic 68.64 108.10   # NEW 16
+    angle_coeff @angle:cf-c3-ss harmonic 61.87 111.10   # NEW 7
+    angle_coeff @angle:cd-ca-cq harmonic 64.63 124.30   # NEW 10
+    angle_coeff @angle:cf-ca-na harmonic 67.44 119.85   # NEW 9
+    angle_coeff @angle:ch-ca-cq harmonic 65.26 121.53   # NEW 12
+    angle_coeff @angle:cl-ca-cq harmonic 58.19 120.31   # NEW 18
+    angle_coeff @angle:cq-ca-f harmonic 67.10 119.39   # NEW 16
+    angle_coeff @angle:cq-ca-h4 harmonic 48.15 120.03   # NEW 27
+    angle_coeff @angle:cq-ca-na harmonic 72.91 108.79   # NEW 165
+    angle_coeff @angle:cq-ca-nb harmonic 68.56 123.72   # NEW 50
+    angle_coeff @angle:cq-ca-nh harmonic 68.66 121.52   # NEW 11
+    angle_coeff @angle:cq-ca-oh harmonic 69.26 120.96   # NEW 12
+    angle_coeff @angle:cq-ca-ss harmonic 63.87 112.75   # NEW 8
+    angle_coeff @angle:ca-c-nf harmonic 67.74 114.39   # NEW 5
+    angle_coeff @angle:br-cd-c harmonic 63.98 115.68   # NEW 8
+    angle_coeff @angle:br-cd-cd harmonic 61.82 124.89   # NEW 8
+    angle_coeff @angle:br-cd-cc harmonic 62.26 124.56   # NEW 32
+    angle_coeff @angle:br-cd-na harmonic 64.60 121.42   # NEW 6
+    angle_coeff @angle:ca-cd-cf harmonic 62.51 127.87   # NEW 11
+    angle_coeff @angle:ca-cd-nh harmonic 67.46 122.45   # NEW 9
+    angle_coeff @angle:cd-c-cf harmonic 64.64 115.68   # NEW 6
+    angle_coeff @angle:cd-cd-f harmonic 66.35 119.41   # NEW 7
+    angle_coeff @angle:c-cd-ch harmonic 64.98 118.14   # NEW 7
+    angle_coeff @angle:cd-cd-sy harmonic 59.22 128.36   # NEW 8
+    angle_coeff @angle:cc-cd-f harmonic 67.42 121.08   # NEW 28
+    angle_coeff @angle:cc-cd-no harmonic 65.78 128.95   # NEW 117
+    angle_coeff @angle:c-cd-f harmonic 66.16 116.87   # NEW 16
+    angle_coeff @angle:ch-cd-na harmonic 67.51 122.35   # NEW 5
+    angle_coeff @angle:ch-cd-ss harmonic 62.33 120.70   # NEW 12
+    angle_coeff @angle:cd-c-h4 harmonic 47.13 115.45   # NEW 5
+    angle_coeff @angle:cl-cd-na harmonic 59.37 121.61   # NEW 12
+    angle_coeff @angle:cl-cd-ss harmonic 58.09 119.85   # NEW 11
+    angle_coeff @angle:c-cd-nf harmonic 67.11 119.88   # NEW 6
+    angle_coeff @angle:cd-c-s harmonic 61.67 127.94   # NEW 12
+    angle_coeff @angle:cd-c-ss harmonic 63.47 112.52   # NEW 10
+    angle_coeff @angle:cx-cd-nc harmonic 65.61 127.75   # NEW 12
+    angle_coeff @angle:cx-cd-os harmonic 67.94 118.08   # NEW 10
+    angle_coeff @angle:cc-c-cx harmonic 63.88 117.46   # NEW 13
+    angle_coeff @angle:cc-c-nc harmonic 68.65 113.75   # NEW 14
+    angle_coeff @angle:cf-c-cx harmonic 63.95 116.25   # NEW 6
+    angle_coeff @angle:cf-c-h4 harmonic 46.93 114.88   # NEW 19
+    angle_coeff @angle:cf-c-ss harmonic 63.94 110.39   # NEW 5
+    angle_coeff @angle:na-cd-no harmonic 68.48 124.90   # NEW 48
+    angle_coeff @angle:na-cd-oh harmonic 73.25 117.26   # NEW 16
+    angle_coeff @angle:na-cd-sx harmonic 63.25 117.04   # NEW 13
+    angle_coeff @angle:na-cd-sy harmonic 63.13 120.55   # NEW 7
+    angle_coeff @angle:nd-cd-no harmonic 69.31 121.54   # NEW 7
+    angle_coeff @angle:nc-cd-nc harmonic 70.88 128.17   # NEW 7
+    angle_coeff @angle:nc-cd-nf harmonic 69.29 129.66   # NEW 7
+    angle_coeff @angle:nc-cd-no harmonic 69.90 122.68   # NEW 16
+    angle_coeff @angle:nc-cd-sh harmonic 62.75 124.92   # NEW 5
+    angle_coeff @angle:nc-cd-sx harmonic 60.81 127.60   # NEW 14
+    angle_coeff @angle:nc-cd-sy harmonic 62.75 123.08   # NEW 13
+    angle_coeff @angle:nf-cd-ss harmonic 65.39 116.99   # NEW 7
+    angle_coeff @angle:n-cd-n2 harmonic 74.78 114.48   # NEW 15
+    angle_coeff @angle:no-cd-os harmonic 71.01 117.59   # NEW 62
+    angle_coeff @angle:no-cd-ss harmonic 63.76 121.10   # NEW 10
+    angle_coeff @angle:ca-cc-cf harmonic 65.09 125.10   # NEW 9
+    angle_coeff @angle:ca-cc-na harmonic 67.03 123.45   # NEW 39
+    angle_coeff @angle:cd-cc-cg harmonic 64.92 126.05   # NEW 30
+    angle_coeff @angle:cd-cc-cy harmonic 63.93 122.13   # NEW 10
+    angle_coeff @angle:cd-cc-nd harmonic 69.42 123.82   # NEW 14
+    angle_coeff @angle:cc-cc-cy harmonic 63.17 120.93   # NEW 6
+    angle_coeff @angle:cf-cc-nc harmonic 68.22 124.90   # NEW 5
+    angle_coeff @angle:c-cc-h4 harmonic 46.77 118.19   # NEW 8
+    angle_coeff @angle:na-cc-nh harmonic 72.43 116.98   # NEW 46
+    angle_coeff @angle:na-cc-ss harmonic 67.07 111.46   # NEW 20
+    angle_coeff @angle:nc-cc-nc harmonic 69.47 125.58   # NEW 13
+    angle_coeff @angle:oh-cc-os harmonic 75.54 111.61   # NEW 6
+    angle_coeff @angle:c2-cf-cl harmonic 57.87 119.51   # NEW 24
+    angle_coeff @angle:c2-cf-h4 harmonic 48.64 125.58   # NEW 11
+    angle_coeff @angle:c2-cf-n1 harmonic 72.67 117.85   # NEW 7
+    angle_coeff @angle:c2-cf-na harmonic 69.29 119.19   # NEW 5
+    angle_coeff @angle:c2-cf-oh harmonic 70.32 123.78   # NEW 10
+    angle_coeff @angle:c3-cf-ch harmonic 63.79 118.48   # NEW 8
+    angle_coeff @angle:c3-cf-ne harmonic 67.26 120.75   # NEW 6
+    angle_coeff @angle:c3-cf-nh harmonic 65.76 119.90   # NEW 5
+    angle_coeff @angle:ca-cf-cf harmonic 63.84 119.62   # NEW 14
+    angle_coeff @angle:ca-cf-cl harmonic 57.99 114.22   # NEW 6
+    angle_coeff @angle:ca-cf-h4 harmonic 46.71 116.86   # NEW 74
+    angle_coeff @angle:ca-cf-nh harmonic 67.87 115.51   # NEW 93
+    angle_coeff @angle:ca-cf-os harmonic 68.60 115.58   # NEW 8
+    angle_coeff @angle:ca-cf-ss harmonic 61.21 117.73   # NEW 5
+    angle_coeff @angle:c-cf-ca harmonic 63.79 117.98   # NEW 8
+    angle_coeff @angle:cd-cf-cc harmonic 63.28 130.36   # NEW 5
+    angle_coeff @angle:c-cf-cf harmonic 63.46 120.89   # NEW 16
+    angle_coeff @angle:c-cf-ch harmonic 64.57 118.32   # NEW 15
+    angle_coeff @angle:cd-cf-h4 harmonic 47.52 115.40   # NEW 29
+    angle_coeff @angle:c-cf-cl harmonic 57.67 115.40   # NEW 6
+    angle_coeff @angle:cd-cf-nh harmonic 67.31 119.17   # NEW 8
+    angle_coeff @angle:c-cf-cy harmonic 72.72 88.22   # NEW 19
+    angle_coeff @angle:cf-cf-cl harmonic 57.29 117.93   # NEW 12
+    angle_coeff @angle:cf-cf-oh harmonic 69.29 116.89   # NEW 11
+    angle_coeff @angle:ce-cf-cy harmonic 60.53 137.74   # NEW 13
+    angle_coeff @angle:ce-cf-h4 harmonic 49.02 123.76   # NEW 5
+    angle_coeff @angle:ce-cf-n1 harmonic 72.03 120.03   # NEW 6
+    angle_coeff @angle:ce-cf-nh harmonic 69.48 121.52   # NEW 12
+    angle_coeff @angle:ch-cf-n2 harmonic 69.59 121.43   # NEW 6
+    angle_coeff @angle:c-cf-oh harmonic 68.34 117.92   # NEW 5
+    angle_coeff @angle:c-cf-os harmonic 69.09 113.78   # NEW 21
+    angle_coeff @angle:h4-cf-n1 harmonic 52.58 116.36   # NEW 7
+    angle_coeff @angle:h4-cf-nf harmonic 49.72 115.81   # NEW 7
+    angle_coeff @angle:n2-cf-os harmonic 74.58 118.13   # NEW 6
+    angle_coeff @angle:n2-cf-ss harmonic 64.40 117.23   # NEW 6
+    angle_coeff @angle:nf-cf-nh harmonic 71.89 112.91   # NEW 12
+    angle_coeff @angle:ne-cf-nh harmonic 73.31 118.13   # NEW 6
+    angle_coeff @angle:ca-ce-cd harmonic 62.70 130.80   # NEW 12
+    angle_coeff @angle:c-ce-cc harmonic 64.25 117.76   # NEW 10
+    angle_coeff @angle:c-ce-n2 harmonic 70.16 114.88   # NEW 5
+    angle_coeff @angle:h4-ce-nf harmonic 52.29 120.21   # NEW 6
+    angle_coeff @angle:c1-ch-cd harmonic 56.97 178.60   # NEW 6
+    angle_coeff @angle:ch-cg-cg harmonic 58.68 179.67   # NEW 7
+    angle_coeff @angle:n-c-nf harmonic 74.43 110.37   # NEW 10
+    angle_coeff @angle:ca-cq-na harmonic 68.78 119.43   # NEW 21
+    angle_coeff @angle:nb-cq-nb harmonic 71.31 125.72   # NEW 5
+    angle_coeff @angle:cd-cx-hc harmonic 47.37 113.84   # NEW 15
+    angle_coeff @angle:cf-cy-h2 harmonic 45.50 117.25   # NEW 17
+    angle_coeff @angle:cf-cy-n harmonic 74.69 88.02   # NEW 14
+    angle_coeff @angle:cf-cy-ss harmonic 58.47 121.33   # NEW 13
+    angle_coeff @angle:cd-n2-na harmonic 73.01 108.92   # NEW 9
+    angle_coeff @angle:cd-n2-nh harmonic 70.37 118.47   # NEW 6
+    angle_coeff @angle:c3-n4-cd harmonic 62.84 111.09   # NEW 7
+    angle_coeff @angle:c3-na-cq harmonic 63.76 119.46   # NEW 7
+    angle_coeff @angle:ca-na-cq harmonic 65.88 120.96   # NEW 20
+    angle_coeff @angle:cd-na-cf harmonic 63.05 126.61   # NEW 8
+    angle_coeff @angle:cq-nb-nb harmonic 68.79 121.11   # NEW 12
+    angle_coeff @angle:c-n-cf harmonic 62.21 131.83   # NEW 146
+    angle_coeff @angle:ca-nc-nd harmonic 73.55 108.41   # NEW 9
+    angle_coeff @angle:c2-nf-ch harmonic 68.36 123.58   # NEW 12
+    angle_coeff @angle:c-nf-sy harmonic 61.66 116.05   # NEW 6
+    angle_coeff @angle:c3-nh-ce harmonic 63.47 119.92   # NEW 20
+    angle_coeff @angle:cd-nh-n2 harmonic 68.23 119.66   # NEW 5
+    angle_coeff @angle:cd-nh-sy harmonic 61.22 122.91   # NEW 23
+    angle_coeff @angle:cf-nh-sy harmonic 63.58 112.97   # NEW 7
+    angle_coeff @angle:hn-n-nd harmonic 50.74 115.24   # NEW 10
+    angle_coeff @angle:cd-no-o harmonic 70.34 117.52   # NEW 198
+    angle_coeff @angle:n3-py-nf harmonic 41.93 108.44   # NEW 12
+    angle_coeff @angle:cd-s6-o harmonic 70.23 103.63   # NEW 9
+    angle_coeff @angle:cd-sh-hs harmonic 46.41 95.38   # NEW 8
+    angle_coeff @angle:c-ss-cd harmonic 65.61 92.43   # NEW 14
+    angle_coeff @angle:c3-sx-cd harmonic 62.52 95.11   # NEW 17
+    angle_coeff @angle:cd-sx-o harmonic 65.92 104.49   # NEW 17
+    angle_coeff @angle:c3-sy-cd harmonic 61.24 102.19   # NEW 12
+    angle_coeff @angle:ca-sy-cd harmonic 60.36 105.09   # NEW 5
+    angle_coeff @angle:ca-sy-nf harmonic 62.86 103.47   # NEW 11
+    angle_coeff @angle:cc-sy-nh harmonic 65.53 97.20   # NEW 6
+    angle_coeff @angle:n3-sy-nf harmonic 66.36 102.40   # NEW 5
+  } # (end of angle_coeffs)
+
+  write_once("Data Angles By Type") {
+    @angle:hw-ow-hw @atom:hw @atom:ow @atom:hw
+    @angle:hw-hw-ow @atom:hw @atom:hw @atom:ow
+    @angle:br-c1-br @atom:br @atom:c1 @atom:br
+    @angle:br-c1-c1 @atom:br @atom:c1 @atom:c1
+    @angle:c1-c1-c1 @atom:c1 @atom:c1 @atom:c1
+    @angle:c1-c1-c2 @atom:c1 @atom:c1 @atom:c2
+    @angle:c1-c1-c3 @atom:c1 @atom:c1 @atom:c3
+    @angle:c1-c1-ca @atom:c1 @atom:c1 @atom:ca
+    @angle:c1-c1-cl @atom:c1 @atom:c1 @atom:cl
+    @angle:c1-c1-f @atom:c1 @atom:c1 @atom:f
+    @angle:c1-c1-ha @atom:c1 @atom:c1 @atom:ha
+    @angle:c1-c1-hc @atom:c1 @atom:c1 @atom:hc
+    @angle:c1-c1-i @atom:c1 @atom:c1 @atom:i
+    @angle:c1-c1-n1 @atom:c1 @atom:c1 @atom:n1
+    @angle:c1-c1-n2 @atom:c1 @atom:c1 @atom:n2
+    @angle:c1-c1-n3 @atom:c1 @atom:c1 @atom:n3
+    @angle:c1-c1-n4 @atom:c1 @atom:c1 @atom:n4
+    @angle:c1-c1-n @atom:c1 @atom:c1 @atom:n
+    @angle:c1-c1-na @atom:c1 @atom:c1 @atom:na
+    @angle:c1-c1-nh @atom:c1 @atom:c1 @atom:nh
+    @angle:c1-c1-no @atom:c1 @atom:c1 @atom:no
+    @angle:c1-c1-o @atom:c1 @atom:c1 @atom:o
+    @angle:c1-c1-oh @atom:c1 @atom:c1 @atom:oh
+    @angle:c1-c1-os @atom:c1 @atom:c1 @atom:os
+    @angle:c1-c1-p2 @atom:c1 @atom:c1 @atom:p2
+    @angle:c1-c1-p3 @atom:c1 @atom:c1 @atom:p3
+    @angle:c1-c1-p4 @atom:c1 @atom:c1 @atom:p4
+    @angle:c1-c1-p5 @atom:c1 @atom:c1 @atom:p5
+    @angle:c1-c1-s4 @atom:c1 @atom:c1 @atom:s4
+    @angle:c1-c1-s6 @atom:c1 @atom:c1 @atom:s6
+    @angle:c1-c1-s @atom:c1 @atom:c1 @atom:s
+    @angle:c1-c1-sh @atom:c1 @atom:c1 @atom:sh
+    @angle:c1-c1-ss @atom:c1 @atom:c1 @atom:ss
+    @angle:c2-c1-c2 @atom:c2 @atom:c1 @atom:c2
+    @angle:c2-c1-ce @atom:c2 @atom:c1 @atom:ce
+    @angle:c2-c1-n1 @atom:c2 @atom:c1 @atom:n1
+    @angle:c2-c1-o @atom:c2 @atom:c1 @atom:o
+    @angle:c2-c1-s2 @atom:c2 @atom:c1 @atom:s2
+    @angle:c3-c1-c3 @atom:c3 @atom:c1 @atom:c3
+    @angle:c3-c1-cg @atom:c3 @atom:c1 @atom:cg
+    @angle:c3-c1-n1 @atom:c3 @atom:c1 @atom:n1
+    @angle:ca-c1-ca @atom:ca @atom:c1 @atom:ca
+    @angle:c-c1-c1 @atom:c @atom:c1 @atom:c1
+    @angle:cg-c1-ha @atom:cg @atom:c1 @atom:ha
+    @angle:ch-c1-ha @atom:ch @atom:c1 @atom:ha
+    @angle:cl-c1-cl @atom:cl @atom:c1 @atom:cl
+    @angle:f-c1-f @atom:f @atom:c1 @atom:f
+    @angle:i-c1-i @atom:i @atom:c1 @atom:i
+    @angle:n1-c1-n1 @atom:n1 @atom:c1 @atom:n1
+    @angle:n1-c1-n3 @atom:n1 @atom:c1 @atom:n3
+    @angle:n1-c1-nh @atom:n1 @atom:c1 @atom:nh
+    @angle:n1-c1-os @atom:n1 @atom:c1 @atom:os
+    @angle:n1-c1-p3 @atom:n1 @atom:c1 @atom:p3
+    @angle:n1-c1-ss @atom:n1 @atom:c1 @atom:ss
+    @angle:n2-c1-n2 @atom:n2 @atom:c1 @atom:n2
+    @angle:n2-c1-o @atom:n2 @atom:c1 @atom:o
+    @angle:n2-c1-s @atom:n2 @atom:c1 @atom:s
+    @angle:n3-c1-n3 @atom:n3 @atom:c1 @atom:n3
+    @angle:n4-c1-n4 @atom:n4 @atom:c1 @atom:n4
+    @angle:na-c1-na @atom:na @atom:c1 @atom:na
+    @angle:ne-c1-o @atom:ne @atom:c1 @atom:o
+    @angle:ne-c1-s @atom:ne @atom:c1 @atom:s
+    @angle:nf-c1-o @atom:nf @atom:c1 @atom:o
+    @angle:nh-c1-nh @atom:nh @atom:c1 @atom:nh
+    @angle:n-c1-n @atom:n @atom:c1 @atom:n
+    @angle:no-c1-no @atom:no @atom:c1 @atom:no
+    @angle:oh-c1-oh @atom:oh @atom:c1 @atom:oh
+    @angle:o-c1-o @atom:o @atom:c1 @atom:o
+    @angle:os-c1-os @atom:os @atom:c1 @atom:os
+    @angle:p2-c1-p2 @atom:p2 @atom:c1 @atom:p2
+    @angle:p3-c1-p3 @atom:p3 @atom:c1 @atom:p3
+    @angle:p4-c1-p4 @atom:p4 @atom:c1 @atom:p4
+    @angle:p5-c1-p5 @atom:p5 @atom:c1 @atom:p5
+    @angle:s2-c1-s2 @atom:s2 @atom:c1 @atom:s2
+    @angle:s4-c1-s4 @atom:s4 @atom:c1 @atom:s4
+    @angle:s6-c1-s6 @atom:s6 @atom:c1 @atom:s6
+    @angle:sh-c1-sh @atom:sh @atom:c1 @atom:sh
+    @angle:s-c1-s @atom:s @atom:c1 @atom:s
+    @angle:ss-c1-ss @atom:ss @atom:c1 @atom:ss
+    @angle:br-c2-br @atom:br @atom:c2 @atom:br
+    @angle:br-c2-c2 @atom:br @atom:c2 @atom:c2
+    @angle:br-c2-c3 @atom:br @atom:c2 @atom:c3
+    @angle:br-c2-ce @atom:br @atom:c2 @atom:ce
+    @angle:br-c2-h4 @atom:br @atom:c2 @atom:h4
+    @angle:br-c2-ha @atom:br @atom:c2 @atom:ha
+    @angle:c1-c2-c1 @atom:c1 @atom:c2 @atom:c1
+    @angle:c1-c2-c2 @atom:c1 @atom:c2 @atom:c2
+    @angle:c1-c2-c3 @atom:c1 @atom:c2 @atom:c3
+    @angle:c1-c2-f @atom:c1 @atom:c2 @atom:f
+    @angle:c1-c2-ha @atom:c1 @atom:c2 @atom:ha
+    @angle:c2-c2-c2 @atom:c2 @atom:c2 @atom:c2
+    @angle:c2-c2-c3 @atom:c2 @atom:c2 @atom:c3
+    @angle:c2-c2-ca @atom:c2 @atom:c2 @atom:ca
+    @angle:c2-c2-cc @atom:c2 @atom:c2 @atom:cc
+    @angle:c2-c2-cd @atom:c2 @atom:c2 @atom:cd
+    @angle:c2-c2-cl @atom:c2 @atom:c2 @atom:cl
+    @angle:c2-c2-cx @atom:c2 @atom:c2 @atom:cx
+    @angle:c2-c2-cy @atom:c2 @atom:c2 @atom:cy
+    @angle:c2-c2-f @atom:c2 @atom:c2 @atom:f
+    @angle:c2-c2-h4 @atom:c2 @atom:c2 @atom:h4
+    @angle:c2-c2-ha @atom:c2 @atom:c2 @atom:ha
+    @angle:c2-c2-hc @atom:c2 @atom:c2 @atom:hc
+    @angle:c2-c2-hx @atom:c2 @atom:c2 @atom:hx
+    @angle:c2-c2-i @atom:c2 @atom:c2 @atom:i
+    @angle:c2-c2-n1 @atom:c2 @atom:c2 @atom:n1
+    @angle:c2-c2-n2 @atom:c2 @atom:c2 @atom:n2
+    @angle:c2-c2-n3 @atom:c2 @atom:c2 @atom:n3
+    @angle:c2-c2-n4 @atom:c2 @atom:c2 @atom:n4
+    @angle:c2-c2-n @atom:c2 @atom:c2 @atom:n
+    @angle:c2-c2-na @atom:c2 @atom:c2 @atom:na
+    @angle:c2-c2-nh @atom:c2 @atom:c2 @atom:nh
+    @angle:c2-c2-no @atom:c2 @atom:c2 @atom:no
+    @angle:c2-c2-o @atom:c2 @atom:c2 @atom:o
+    @angle:c2-c2-oh @atom:c2 @atom:c2 @atom:oh
+    @angle:c2-c2-os @atom:c2 @atom:c2 @atom:os
+    @angle:c2-c2-p2 @atom:c2 @atom:c2 @atom:p2
+    @angle:c2-c2-p3 @atom:c2 @atom:c2 @atom:p3
+    @angle:c2-c2-p4 @atom:c2 @atom:c2 @atom:p4
+    @angle:c2-c2-p5 @atom:c2 @atom:c2 @atom:p5
+    @angle:c2-c2-s4 @atom:c2 @atom:c2 @atom:s4
+    @angle:c2-c2-s6 @atom:c2 @atom:c2 @atom:s6
+    @angle:c2-c2-s @atom:c2 @atom:c2 @atom:s
+    @angle:c2-c2-sh @atom:c2 @atom:c2 @atom:sh
+    @angle:c2-c2-ss @atom:c2 @atom:c2 @atom:ss
+    @angle:c3-c2-c3 @atom:c3 @atom:c2 @atom:c3
+    @angle:c3-c2-cc @atom:c3 @atom:c2 @atom:cc
+    @angle:c3-c2-cd @atom:c3 @atom:c2 @atom:cd
+    @angle:c3-c2-ce @atom:c3 @atom:c2 @atom:ce
+    @angle:c3-c2-cf @atom:c3 @atom:c2 @atom:cf
+    @angle:c3-c2-h4 @atom:c3 @atom:c2 @atom:h4
+    @angle:c3-c2-ha @atom:c3 @atom:c2 @atom:ha
+    @angle:c3-c2-hc @atom:c3 @atom:c2 @atom:hc
+    @angle:c3-c2-n2 @atom:c3 @atom:c2 @atom:n2
+    @angle:c3-c2-n @atom:c3 @atom:c2 @atom:n
+    @angle:c3-c2-na @atom:c3 @atom:c2 @atom:na
+    @angle:c3-c2-ne @atom:c3 @atom:c2 @atom:ne
+    @angle:c3-c2-nf @atom:c3 @atom:c2 @atom:nf
+    @angle:c3-c2-nh @atom:c3 @atom:c2 @atom:nh
+    @angle:c3-c2-o @atom:c3 @atom:c2 @atom:o
+    @angle:c3-c2-oh @atom:c3 @atom:c2 @atom:oh
+    @angle:c3-c2-os @atom:c3 @atom:c2 @atom:os
+    @angle:c3-c2-p2 @atom:c3 @atom:c2 @atom:p2
+    @angle:c3-c2-s @atom:c3 @atom:c2 @atom:s
+    @angle:c3-c2-ss @atom:c3 @atom:c2 @atom:ss
+    @angle:ca-c2-ca @atom:ca @atom:c2 @atom:ca
+    @angle:ca-c2-hc @atom:ca @atom:c2 @atom:hc
+    @angle:c-c2-c2 @atom:c @atom:c2 @atom:c2
+    @angle:c-c2-c3 @atom:c @atom:c2 @atom:c3
+    @angle:c-c2-c @atom:c @atom:c2 @atom:c
+    @angle:cc-c2-h4 @atom:cc @atom:c2 @atom:h4
+    @angle:cc-c2-ha @atom:cc @atom:c2 @atom:ha
+    @angle:cc-c2-nh @atom:cc @atom:c2 @atom:nh
+    @angle:cc-c2-o @atom:cc @atom:c2 @atom:o
+    @angle:cd-c2-ha @atom:cd @atom:c2 @atom:ha
+    @angle:ce-c2-cl @atom:ce @atom:c2 @atom:cl
+    @angle:ce-c2-h4 @atom:ce @atom:c2 @atom:h4
+    @angle:ce-c2-ha @atom:ce @atom:c2 @atom:ha
+    @angle:ce-c2-na @atom:ce @atom:c2 @atom:na
+    @angle:ce-c2-nh @atom:ce @atom:c2 @atom:nh
+    @angle:ce-c2-no @atom:ce @atom:c2 @atom:no
+    @angle:ce-c2-o @atom:ce @atom:c2 @atom:o
+    @angle:ce-c2-oh @atom:ce @atom:c2 @atom:oh
+    @angle:ce-c2-os @atom:ce @atom:c2 @atom:os
+    @angle:cf-c2-ha @atom:cf @atom:c2 @atom:ha
+    @angle:c-c2-ha @atom:c @atom:c2 @atom:ha
+    @angle:c-c2-hc @atom:c @atom:c2 @atom:hc
+    @angle:cl-c2-cl @atom:cl @atom:c2 @atom:cl
+    @angle:cl-c2-h4 @atom:cl @atom:c2 @atom:h4
+    @angle:cl-c2-ha @atom:cl @atom:c2 @atom:ha
+    @angle:cx-c2-ha @atom:cx @atom:c2 @atom:ha
+    @angle:f-c2-f @atom:f @atom:c2 @atom:f
+    @angle:f-c2-ha @atom:f @atom:c2 @atom:ha
+    @angle:h4-c2-n2 @atom:h4 @atom:c2 @atom:n2
+    @angle:h4-c2-n @atom:h4 @atom:c2 @atom:n
+    @angle:h4-c2-na @atom:h4 @atom:c2 @atom:na
+    @angle:h4-c2-ne @atom:h4 @atom:c2 @atom:ne
+    @angle:h4-c2-nh @atom:h4 @atom:c2 @atom:nh
+    @angle:h4-c2-no @atom:h4 @atom:c2 @atom:no
+    @angle:h4-c2-os @atom:h4 @atom:c2 @atom:os
+    @angle:h4-c2-ss @atom:h4 @atom:c2 @atom:ss
+    @angle:h5-c2-n2 @atom:h5 @atom:c2 @atom:n2
+    @angle:h5-c2-na @atom:h5 @atom:c2 @atom:na
+    @angle:h5-c2-ne @atom:h5 @atom:c2 @atom:ne
+    @angle:h5-c2-nh @atom:h5 @atom:c2 @atom:nh
+    @angle:ha-c2-ha @atom:ha @atom:c2 @atom:ha
+    @angle:ha-c2-n1 @atom:ha @atom:c2 @atom:n1
+    @angle:ha-c2-n2 @atom:ha @atom:c2 @atom:n2
+    @angle:ha-c2-n3 @atom:ha @atom:c2 @atom:n3
+    @angle:ha-c2-n @atom:ha @atom:c2 @atom:n
+    @angle:ha-c2-na @atom:ha @atom:c2 @atom:na
+    @angle:ha-c2-ne @atom:ha @atom:c2 @atom:ne
+    @angle:ha-c2-nf @atom:ha @atom:c2 @atom:nf
+    @angle:ha-c2-nh @atom:ha @atom:c2 @atom:nh
+    @angle:ha-c2-no @atom:ha @atom:c2 @atom:no
+    @angle:ha-c2-o @atom:ha @atom:c2 @atom:o
+    @angle:ha-c2-oh @atom:ha @atom:c2 @atom:oh
+    @angle:ha-c2-os @atom:ha @atom:c2 @atom:os
+    @angle:ha-c2-p2 @atom:ha @atom:c2 @atom:p2
+    @angle:ha-c2-p3 @atom:ha @atom:c2 @atom:p3
+    @angle:ha-c2-p4 @atom:ha @atom:c2 @atom:p4
+    @angle:ha-c2-p5 @atom:ha @atom:c2 @atom:p5
+    @angle:ha-c2-pe @atom:ha @atom:c2 @atom:pe
+    @angle:ha-c2-pf @atom:ha @atom:c2 @atom:pf
+    @angle:ha-c2-s2 @atom:ha @atom:c2 @atom:s2
+    @angle:ha-c2-s4 @atom:ha @atom:c2 @atom:s4
+    @angle:ha-c2-s @atom:ha @atom:c2 @atom:s
+    @angle:ha-c2-s6 @atom:ha @atom:c2 @atom:s6
+    @angle:ha-c2-sh @atom:ha @atom:c2 @atom:sh
+    @angle:ha-c2-ss @atom:ha @atom:c2 @atom:ss
+    @angle:hc-c2-hc @atom:hc @atom:c2 @atom:hc
+    @angle:hc-c2-n2 @atom:hc @atom:c2 @atom:n2
+    @angle:hc-c2-n @atom:hc @atom:c2 @atom:n
+    @angle:hc-c2-na @atom:hc @atom:c2 @atom:na
+    @angle:hc-c2-nh @atom:hc @atom:c2 @atom:nh
+    @angle:hc-c2-no @atom:hc @atom:c2 @atom:no
+    @angle:hc-c2-oh @atom:hc @atom:c2 @atom:oh
+    @angle:hc-c2-os @atom:hc @atom:c2 @atom:os
+    @angle:hc-c2-p3 @atom:hc @atom:c2 @atom:p3
+    @angle:hc-c2-p5 @atom:hc @atom:c2 @atom:p5
+    @angle:hc-c2-s4 @atom:hc @atom:c2 @atom:s4
+    @angle:hc-c2-s6 @atom:hc @atom:c2 @atom:s6
+    @angle:hc-c2-sh @atom:hc @atom:c2 @atom:sh
+    @angle:hc-c2-ss @atom:hc @atom:c2 @atom:ss
+    @angle:hx-c2-n4 @atom:hx @atom:c2 @atom:n4
+    @angle:i-c2-i @atom:i @atom:c2 @atom:i
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+    @angle:p5-ss-p5 @atom:p5 @atom:ss @atom:p5
+    @angle:s4-ss-s4 @atom:s4 @atom:ss @atom:s4
+    @angle:s4-ss-s6 @atom:s4 @atom:ss @atom:s6
+    @angle:s6-ss-s6 @atom:s6 @atom:ss @atom:s6
+    @angle:sh-ss-sh @atom:sh @atom:ss @atom:sh
+    @angle:sh-ss-ss @atom:sh @atom:ss @atom:ss
+    @angle:s-ss-s @atom:s @atom:ss @atom:s
+    @angle:ss-ss-ss @atom:ss @atom:ss @atom:ss
+    @angle:c3-sx-ca @atom:c3 @atom:sx @atom:ca
+    @angle:c3-sx-cc @atom:c3 @atom:sx @atom:cc
+    @angle:c3-sx-ce @atom:c3 @atom:sx @atom:ce
+    @angle:c3-sx-cf @atom:c3 @atom:sx @atom:cf
+    @angle:c3-sx-ne @atom:c3 @atom:sx @atom:ne
+    @angle:c3-sx-nf @atom:c3 @atom:sx @atom:nf
+    @angle:c3-sx-o @atom:c3 @atom:sx @atom:o
+    @angle:c3-sx-pe @atom:c3 @atom:sx @atom:pe
+    @angle:c3-sx-pf @atom:c3 @atom:sx @atom:pf
+    @angle:c3-sx-px @atom:c3 @atom:sx @atom:px
+    @angle:c3-sx-py @atom:c3 @atom:sx @atom:py
+    @angle:c3-sx-sx @atom:c3 @atom:sx @atom:sx
+    @angle:c3-sx-sy @atom:c3 @atom:sx @atom:sy
+    @angle:ca-sx-ca @atom:ca @atom:sx @atom:ca
+    @angle:ca-sx-o @atom:ca @atom:sx @atom:o
+    @angle:c-sx-c3 @atom:c @atom:sx @atom:c3
+    @angle:c-sx-c @atom:c @atom:sx @atom:c
+    @angle:cc-sx-o @atom:cc @atom:sx @atom:o
+    @angle:ce-sx-ce @atom:ce @atom:sx @atom:ce
+    @angle:ce-sx-o @atom:ce @atom:sx @atom:o
+    @angle:cf-sx-cf @atom:cf @atom:sx @atom:cf
+    @angle:cf-sx-o @atom:cf @atom:sx @atom:o
+    @angle:c-sx-o @atom:c @atom:sx @atom:o
+    @angle:ne-sx-ne @atom:ne @atom:sx @atom:ne
+    @angle:ne-sx-o @atom:ne @atom:sx @atom:o
+    @angle:nf-sx-nf @atom:nf @atom:sx @atom:nf
+    @angle:nf-sx-o @atom:nf @atom:sx @atom:o
+    @angle:o-sx-pe @atom:o @atom:sx @atom:pe
+    @angle:o-sx-pf @atom:o @atom:sx @atom:pf
+    @angle:o-sx-px @atom:o @atom:sx @atom:px
+    @angle:o-sx-py @atom:o @atom:sx @atom:py
+    @angle:o-sx-sx @atom:o @atom:sx @atom:sx
+    @angle:o-sx-sy @atom:o @atom:sx @atom:sy
+    @angle:pe-sx-pe @atom:pe @atom:sx @atom:pe
+    @angle:pf-sx-pf @atom:pf @atom:sx @atom:pf
+    @angle:py-sx-py @atom:py @atom:sx @atom:py
+    @angle:sx-sx-sx @atom:sx @atom:sx @atom:sx
+    @angle:sy-sx-sy @atom:sy @atom:sx @atom:sy
+    @angle:c3-sy-ca @atom:c3 @atom:sy @atom:ca
+    @angle:c3-sy-cc @atom:c3 @atom:sy @atom:cc
+    @angle:c3-sy-ce @atom:c3 @atom:sy @atom:ce
+    @angle:c3-sy-cf @atom:c3 @atom:sy @atom:cf
+    @angle:c3-sy-ne @atom:c3 @atom:sy @atom:ne
+    @angle:c3-sy-nf @atom:c3 @atom:sy @atom:nf
+    @angle:c3-sy-o @atom:c3 @atom:sy @atom:o
+    @angle:c3-sy-pe @atom:c3 @atom:sy @atom:pe
+    @angle:c3-sy-pf @atom:c3 @atom:sy @atom:pf
+    @angle:c3-sy-px @atom:c3 @atom:sy @atom:px
+    @angle:c3-sy-py @atom:c3 @atom:sy @atom:py
+    @angle:c3-sy-sx @atom:c3 @atom:sy @atom:sx
+    @angle:c3-sy-sy @atom:c3 @atom:sy @atom:sy
+    @angle:ca-sy-ca @atom:ca @atom:sy @atom:ca
+    @angle:ca-sy-cc @atom:ca @atom:sy @atom:cc
+    @angle:ca-sy-n3 @atom:ca @atom:sy @atom:n3
+    @angle:ca-sy-n @atom:ca @atom:sy @atom:n
+    @angle:ca-sy-ne @atom:ca @atom:sy @atom:ne
+    @angle:ca-sy-nh @atom:ca @atom:sy @atom:nh
+    @angle:ca-sy-o @atom:ca @atom:sy @atom:o
+    @angle:ca-sy-oh @atom:ca @atom:sy @atom:oh
+    @angle:ca-sy-os @atom:ca @atom:sy @atom:os
+    @angle:c-sy-c3 @atom:c @atom:sy @atom:c3
+    @angle:c-sy-c @atom:c @atom:sy @atom:c
+    @angle:cc-sy-n3 @atom:cc @atom:sy @atom:n3
+    @angle:cc-sy-o @atom:cc @atom:sy @atom:o
+    @angle:cd-sy-n3 @atom:cd @atom:sy @atom:n3
+    @angle:cd-sy-nh @atom:cd @atom:sy @atom:nh
+    @angle:cd-sy-o @atom:cd @atom:sy @atom:o
+    @angle:ce-sy-ce @atom:ce @atom:sy @atom:ce
+    @angle:ce-sy-o @atom:ce @atom:sy @atom:o
+    @angle:cf-sy-cf @atom:cf @atom:sy @atom:cf
+    @angle:cf-sy-o @atom:cf @atom:sy @atom:o
+    @angle:c-sy-o @atom:c @atom:sy @atom:o
+    @angle:f-sy-o @atom:f @atom:sy @atom:o
+    @angle:n2-sy-o @atom:n2 @atom:sy @atom:o
+    @angle:n3-sy-ne @atom:n3 @atom:sy @atom:ne
+    @angle:n3-sy-o @atom:n3 @atom:sy @atom:o
+    @angle:na-sy-na @atom:na @atom:sy @atom:na
+    @angle:nc-sy-nc @atom:nc @atom:sy @atom:nc
+    @angle:nd-sy-nd @atom:nd @atom:sy @atom:nd
+    @angle:ne-sy-ne @atom:ne @atom:sy @atom:ne
+    @angle:ne-sy-o @atom:ne @atom:sy @atom:o
+    @angle:nf-sy-nf @atom:nf @atom:sy @atom:nf
+    @angle:nf-sy-o @atom:nf @atom:sy @atom:o
+    @angle:nh-sy-o @atom:nh @atom:sy @atom:o
+    @angle:n-sy-o @atom:n @atom:sy @atom:o
+    @angle:o-sy-o @atom:o @atom:sy @atom:o
+    @angle:o-sy-oh @atom:o @atom:sy @atom:oh
+    @angle:o-sy-os @atom:o @atom:sy @atom:os
+    @angle:o-sy-pe @atom:o @atom:sy @atom:pe
+    @angle:o-sy-pf @atom:o @atom:sy @atom:pf
+    @angle:o-sy-px @atom:o @atom:sy @atom:px
+    @angle:o-sy-py @atom:o @atom:sy @atom:py
+    @angle:o-sy-sx @atom:o @atom:sy @atom:sx
+    @angle:o-sy-sy @atom:o @atom:sy @atom:sy
+    @angle:py-sy-py @atom:py @atom:sy @atom:py
+    @angle:sx-sy-sx @atom:sx @atom:sy @atom:sx
+    @angle:sy-sy-sy @atom:sy @atom:sy @atom:sy
+    @angle:c2-c1-cf @atom:c2 @atom:c1 @atom:cf
+    @angle:c3-c1-ch @atom:c3 @atom:c1 @atom:ch
+    @angle:nf-c1-s @atom:nf @atom:c1 @atom:s
+    @angle:br-c2-cf @atom:br @atom:c2 @atom:cf
+    @angle:cd-c2-h4 @atom:cd @atom:c2 @atom:h4
+    @angle:cd-c2-nh @atom:cd @atom:c2 @atom:nh
+    @angle:cd-c2-o @atom:cd @atom:c2 @atom:o
+    @angle:cf-c2-cl @atom:cf @atom:c2 @atom:cl
+    @angle:cf-c2-h4 @atom:cf @atom:c2 @atom:h4
+    @angle:cf-c2-na @atom:cf @atom:c2 @atom:na
+    @angle:cf-c2-nh @atom:cf @atom:c2 @atom:nh
+    @angle:cf-c2-no @atom:cf @atom:c2 @atom:no
+    @angle:cf-c2-o @atom:cf @atom:c2 @atom:o
+    @angle:cf-c2-oh @atom:cf @atom:c2 @atom:oh
+    @angle:cf-c2-os @atom:cf @atom:c2 @atom:os
+    @angle:h4-c2-nf @atom:h4 @atom:c2 @atom:nf
+    @angle:h5-c2-nf @atom:h5 @atom:c2 @atom:nf
+    @angle:nf-c2-os @atom:nf @atom:c2 @atom:os
+    @angle:nf-c2-ss @atom:nf @atom:c2 @atom:ss
+    @angle:n-c2-nf @atom:n @atom:c2 @atom:nf
+    @angle:ca-c3-cf @atom:ca @atom:c3 @atom:cf
+    @angle:cd-c3-cx @atom:cd @atom:c3 @atom:cx
+    @angle:c-c3-cf @atom:c @atom:c3 @atom:cf
+    @angle:cd-c3-hx @atom:cd @atom:c3 @atom:hx
+    @angle:cd-c3-n2 @atom:cd @atom:c3 @atom:n2
+    @angle:cd-c3-n4 @atom:cd @atom:c3 @atom:n4
+    @angle:cd-c3-na @atom:cd @atom:c3 @atom:na
+    @angle:cd-c3-p5 @atom:cd @atom:c3 @atom:p5
+    @angle:cf-c3-cf @atom:cf @atom:c3 @atom:cf
+    @angle:cf-c3-n @atom:cf @atom:c3 @atom:n
+    @angle:cf-c3-oh @atom:cf @atom:c3 @atom:oh
+    @angle:cf-c3-os @atom:cf @atom:c3 @atom:os
+    @angle:cf-c3-ss @atom:cf @atom:c3 @atom:ss
+    @angle:cd-ca-cq @atom:cd @atom:ca @atom:cq
+    @angle:cf-ca-na @atom:cf @atom:ca @atom:na
+    @angle:ch-ca-cq @atom:ch @atom:ca @atom:cq
+    @angle:cl-ca-cq @atom:cl @atom:ca @atom:cq
+    @angle:cq-ca-f @atom:cq @atom:ca @atom:f
+    @angle:cq-ca-h4 @atom:cq @atom:ca @atom:h4
+    @angle:cq-ca-na @atom:cq @atom:ca @atom:na
+    @angle:cq-ca-nb @atom:cq @atom:ca @atom:nb
+    @angle:cq-ca-nh @atom:cq @atom:ca @atom:nh
+    @angle:cq-ca-oh @atom:cq @atom:ca @atom:oh
+    @angle:cq-ca-ss @atom:cq @atom:ca @atom:ss
+    @angle:ca-c-nf @atom:ca @atom:c @atom:nf
+    @angle:br-cd-c @atom:br @atom:cd @atom:c
+    @angle:br-cd-cd @atom:br @atom:cd @atom:cd
+    @angle:br-cd-cc @atom:br @atom:cd @atom:cc
+    @angle:br-cd-na @atom:br @atom:cd @atom:na
+    @angle:ca-cd-cf @atom:ca @atom:cd @atom:cf
+    @angle:ca-cd-nh @atom:ca @atom:cd @atom:nh
+    @angle:cd-c-cf @atom:cd @atom:c @atom:cf
+    @angle:cd-cd-f @atom:cd @atom:cd @atom:f
+    @angle:c-cd-ch @atom:c @atom:cd @atom:ch
+    @angle:cd-cd-sy @atom:cd @atom:cd @atom:sy
+    @angle:cc-cd-f @atom:cc @atom:cd @atom:f
+    @angle:cc-cd-no @atom:cc @atom:cd @atom:no
+    @angle:c-cd-f @atom:c @atom:cd @atom:f
+    @angle:ch-cd-na @atom:ch @atom:cd @atom:na
+    @angle:ch-cd-ss @atom:ch @atom:cd @atom:ss
+    @angle:cd-c-h4 @atom:cd @atom:c @atom:h4
+    @angle:cl-cd-na @atom:cl @atom:cd @atom:na
+    @angle:cl-cd-ss @atom:cl @atom:cd @atom:ss
+    @angle:c-cd-nf @atom:c @atom:cd @atom:nf
+    @angle:cd-c-s @atom:cd @atom:c @atom:s
+    @angle:cd-c-ss @atom:cd @atom:c @atom:ss
+    @angle:cx-cd-nc @atom:cx @atom:cd @atom:nc
+    @angle:cx-cd-os @atom:cx @atom:cd @atom:os
+    @angle:cc-c-cx @atom:cc @atom:c @atom:cx
+    @angle:cc-c-nc @atom:cc @atom:c @atom:nc
+    @angle:cf-c-cx @atom:cf @atom:c @atom:cx
+    @angle:cf-c-h4 @atom:cf @atom:c @atom:h4
+    @angle:cf-c-ss @atom:cf @atom:c @atom:ss
+    @angle:na-cd-no @atom:na @atom:cd @atom:no
+    @angle:na-cd-oh @atom:na @atom:cd @atom:oh
+    @angle:na-cd-sx @atom:na @atom:cd @atom:sx
+    @angle:na-cd-sy @atom:na @atom:cd @atom:sy
+    @angle:nd-cd-no @atom:nd @atom:cd @atom:no
+    @angle:nc-cd-nc @atom:nc @atom:cd @atom:nc
+    @angle:nc-cd-nf @atom:nc @atom:cd @atom:nf
+    @angle:nc-cd-no @atom:nc @atom:cd @atom:no
+    @angle:nc-cd-sh @atom:nc @atom:cd @atom:sh
+    @angle:nc-cd-sx @atom:nc @atom:cd @atom:sx
+    @angle:nc-cd-sy @atom:nc @atom:cd @atom:sy
+    @angle:nf-cd-ss @atom:nf @atom:cd @atom:ss
+    @angle:n-cd-n2 @atom:n @atom:cd @atom:n2
+    @angle:no-cd-os @atom:no @atom:cd @atom:os
+    @angle:no-cd-ss @atom:no @atom:cd @atom:ss
+    @angle:ca-cc-cf @atom:ca @atom:cc @atom:cf
+    @angle:ca-cc-na @atom:ca @atom:cc @atom:na
+    @angle:cd-cc-cg @atom:cd @atom:cc @atom:cg
+    @angle:cd-cc-cy @atom:cd @atom:cc @atom:cy
+    @angle:cd-cc-nd @atom:cd @atom:cc @atom:nd
+    @angle:cc-cc-cy @atom:cc @atom:cc @atom:cy
+    @angle:cf-cc-nc @atom:cf @atom:cc @atom:nc
+    @angle:c-cc-h4 @atom:c @atom:cc @atom:h4
+    @angle:na-cc-nh @atom:na @atom:cc @atom:nh
+    @angle:na-cc-ss @atom:na @atom:cc @atom:ss
+    @angle:nc-cc-nc @atom:nc @atom:cc @atom:nc
+    @angle:oh-cc-os @atom:oh @atom:cc @atom:os
+    @angle:c2-cf-cl @atom:c2 @atom:cf @atom:cl
+    @angle:c2-cf-h4 @atom:c2 @atom:cf @atom:h4
+    @angle:c2-cf-n1 @atom:c2 @atom:cf @atom:n1
+    @angle:c2-cf-na @atom:c2 @atom:cf @atom:na
+    @angle:c2-cf-oh @atom:c2 @atom:cf @atom:oh
+    @angle:c3-cf-ch @atom:c3 @atom:cf @atom:ch
+    @angle:c3-cf-ne @atom:c3 @atom:cf @atom:ne
+    @angle:c3-cf-nh @atom:c3 @atom:cf @atom:nh
+    @angle:ca-cf-cf @atom:ca @atom:cf @atom:cf
+    @angle:ca-cf-cl @atom:ca @atom:cf @atom:cl
+    @angle:ca-cf-h4 @atom:ca @atom:cf @atom:h4
+    @angle:ca-cf-nh @atom:ca @atom:cf @atom:nh
+    @angle:ca-cf-os @atom:ca @atom:cf @atom:os
+    @angle:ca-cf-ss @atom:ca @atom:cf @atom:ss
+    @angle:c-cf-ca @atom:c @atom:cf @atom:ca
+    @angle:cd-cf-cc @atom:cd @atom:cf @atom:cc
+    @angle:c-cf-cf @atom:c @atom:cf @atom:cf
+    @angle:c-cf-ch @atom:c @atom:cf @atom:ch
+    @angle:cd-cf-h4 @atom:cd @atom:cf @atom:h4
+    @angle:c-cf-cl @atom:c @atom:cf @atom:cl
+    @angle:cd-cf-nh @atom:cd @atom:cf @atom:nh
+    @angle:c-cf-cy @atom:c @atom:cf @atom:cy
+    @angle:cf-cf-cl @atom:cf @atom:cf @atom:cl
+    @angle:cf-cf-oh @atom:cf @atom:cf @atom:oh
+    @angle:ce-cf-cy @atom:ce @atom:cf @atom:cy
+    @angle:ce-cf-h4 @atom:ce @atom:cf @atom:h4
+    @angle:ce-cf-n1 @atom:ce @atom:cf @atom:n1
+    @angle:ce-cf-nh @atom:ce @atom:cf @atom:nh
+    @angle:ch-cf-n2 @atom:ch @atom:cf @atom:n2
+    @angle:c-cf-oh @atom:c @atom:cf @atom:oh
+    @angle:c-cf-os @atom:c @atom:cf @atom:os
+    @angle:h4-cf-n1 @atom:h4 @atom:cf @atom:n1
+    @angle:h4-cf-nf @atom:h4 @atom:cf @atom:nf
+    @angle:n2-cf-os @atom:n2 @atom:cf @atom:os
+    @angle:n2-cf-ss @atom:n2 @atom:cf @atom:ss
+    @angle:nf-cf-nh @atom:nf @atom:cf @atom:nh
+    @angle:ne-cf-nh @atom:ne @atom:cf @atom:nh
+    @angle:ca-ce-cd @atom:ca @atom:ce @atom:cd
+    @angle:c-ce-cc @atom:c @atom:ce @atom:cc
+    @angle:c-ce-n2 @atom:c @atom:ce @atom:n2
+    @angle:h4-ce-nf @atom:h4 @atom:ce @atom:nf
+    @angle:c1-ch-cd @atom:c1 @atom:ch @atom:cd
+    @angle:ch-cg-cg @atom:ch @atom:cg @atom:cg
+    @angle:n-c-nf @atom:n @atom:c @atom:nf
+    @angle:ca-cq-na @atom:ca @atom:cq @atom:na
+    @angle:nb-cq-nb @atom:nb @atom:cq @atom:nb
+    @angle:cd-cx-hc @atom:cd @atom:cx @atom:hc
+    @angle:cf-cy-h2 @atom:cf @atom:cy @atom:h2
+    @angle:cf-cy-n @atom:cf @atom:cy @atom:n
+    @angle:cf-cy-ss @atom:cf @atom:cy @atom:ss
+    @angle:cd-n2-na @atom:cd @atom:n2 @atom:na
+    @angle:cd-n2-nh @atom:cd @atom:n2 @atom:nh
+    @angle:c3-n4-cd @atom:c3 @atom:n4 @atom:cd
+    @angle:c3-na-cq @atom:c3 @atom:na @atom:cq
+    @angle:ca-na-cq @atom:ca @atom:na @atom:cq
+    @angle:cd-na-cf @atom:cd @atom:na @atom:cf
+    @angle:cq-nb-nb @atom:cq @atom:nb @atom:nb
+    @angle:c-n-cf @atom:c @atom:n @atom:cf
+    @angle:ca-nc-nd @atom:ca @atom:nc @atom:nd
+    @angle:c2-nf-ch @atom:c2 @atom:nf @atom:ch
+    @angle:c-nf-sy @atom:c @atom:nf @atom:sy
+    @angle:c3-nh-ce @atom:c3 @atom:nh @atom:ce
+    @angle:cd-nh-n2 @atom:cd @atom:nh @atom:n2
+    @angle:cd-nh-sy @atom:cd @atom:nh @atom:sy
+    @angle:cf-nh-sy @atom:cf @atom:nh @atom:sy
+    @angle:hn-n-nd @atom:hn @atom:n @atom:nd
+    @angle:cd-no-o @atom:cd @atom:no @atom:o
+    @angle:n3-py-nf @atom:n3 @atom:py @atom:nf
+    @angle:cd-s6-o @atom:cd @atom:s6 @atom:o
+    @angle:cd-sh-hs @atom:cd @atom:sh @atom:hs
+    @angle:c-ss-cd @atom:c @atom:ss @atom:cd
+    @angle:c3-sx-cd @atom:c3 @atom:sx @atom:cd
+    @angle:cd-sx-o @atom:cd @atom:sx @atom:o
+    @angle:c3-sy-cd @atom:c3 @atom:sy @atom:cd
+    @angle:ca-sy-cd @atom:ca @atom:sy @atom:cd
+    @angle:ca-sy-nf @atom:ca @atom:sy @atom:nf
+    @angle:cc-sy-nh @atom:cc @atom:sy @atom:nh
+    @angle:n3-sy-nf @atom:n3 @atom:sy @atom:nf
+  } # (end of Angles By Type)
+
+  write_once("In Settings") {
+    dihedral_coeff @dihedral:X-c-c-X fourier 1 0.3 2 180.0    # 
+    dihedral_coeff @dihedral:X-c-c1-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c-cg-X fourier 1 0.0 2 180.0    # same as X-c-c1-X
+    dihedral_coeff @dihedral:X-c-ch-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c-c2-X fourier 1 2.175 2 180.0    # intrpol.bsd.on C6H6
+    dihedral_coeff @dihedral:X-c-cu-X fourier 1 2.175 2 180.0    # intrpol.bsd.on C6H6
+    dihedral_coeff @dihedral:X-c-cv-X fourier 1 2.175 2 180.0    # intrpol.bsd.on C6H6
+    dihedral_coeff @dihedral:X-c-ce-X fourier 1 2.175 2 180.0    # intrpol.bsd.on C6H6
+    dihedral_coeff @dihedral:X-c-cf-X fourier 1 2.175 2 180.0    # intrpol.bsd.on C6H6
+    dihedral_coeff @dihedral:X-c-c3-X fourier 1 0.0 2 180.0    # JCC, 7, (1986), 230
+    dihedral_coeff @dihedral:X-c-cx-X fourier 1 0.0 2 180.0    # JCC, 7, (1986), 230
+    dihedral_coeff @dihedral:X-c-cy-X fourier 1 0.0 2 180.0    # JCC, 7, (1986), 230
+    dihedral_coeff @dihedral:X-c-ca-X fourier 1 1.0 2 180.0    # optimized by Junmei Wang, Jan-2013
+    dihedral_coeff @dihedral:X-c-cc-X fourier 1 2.875 2 180.0    # statistic value
+    dihedral_coeff @dihedral:X-c-cd-X fourier 1 2.875 2 180.0    # statistic value
+    dihedral_coeff @dihedral:X-c-n-X fourier 1 2.5 2 180.0    # AA,NMA (no c-n3, c-n4, c-nh)
+    dihedral_coeff @dihedral:X-c-n2-X fourier 1 4.15 2 180.0    # double bond, same as X-c2-n2-X
+    dihedral_coeff @dihedral:X-c-nc-X fourier 1 4.0 2 180.0    # same as X-C-NC-X
+    dihedral_coeff @dihedral:X-c-nd-X fourier 1 4.0 2 180.0    # same as X-C-NC-X
+    dihedral_coeff @dihedral:X-c-ne-X fourier 1 0.2 2 180.0    # single bond
+    dihedral_coeff @dihedral:X-c-nf-X fourier 1 0.2 2 180.0    # single bond
+    dihedral_coeff @dihedral:X-c-na-X fourier 2 1.45 2 180.0 0.35 4 180.0    # 
+    dihedral_coeff @dihedral:X-c-no-X fourier 1 0.45 2 180.0    # 
+    dihedral_coeff @dihedral:X-c-oh-X fourier 1 2.3 2 180.0    # Junmei et al, 1999
+    dihedral_coeff @dihedral:X-c-os-X fourier 1 2.7 2 180.0    # Junmei et al, 1999
+    dihedral_coeff @dihedral:X-c-p2-X fourier 1 6.65 2 180.0    # double bond, same as X-c2-p2-X
+    dihedral_coeff @dihedral:X-c-pc-X fourier 1 2.0 2 180.0    # estimated
+    dihedral_coeff @dihedral:X-c-pd-X fourier 1 2.0 2 180.0    # estimated
+    dihedral_coeff @dihedral:X-c-pe-X fourier 1 0.0 2 180.0    # single bond
+    dihedral_coeff @dihedral:X-c-pf-X fourier 1 0.0 2 180.0    # single bond
+    dihedral_coeff @dihedral:X-c-p3-X fourier 1 1.55 2 180.0    # 
+    dihedral_coeff @dihedral:X-c-p4-X fourier 1 1.35 2 180.0    # 
+    dihedral_coeff @dihedral:X-c-px-X fourier 1 1.35 2 180.0    # 
+    dihedral_coeff @dihedral:X-c-p5-X fourier 1 1.0 2 0.0    # 
+    dihedral_coeff @dihedral:X-c-py-X fourier 1 1.0 2 0.0    # 
+    dihedral_coeff @dihedral:X-c-sh-X fourier 1 2.25 2 180.0    # 
+    dihedral_coeff @dihedral:X-c-ss-X fourier 1 3.1 2 180.0    # 
+    dihedral_coeff @dihedral:X-c-s4-X fourier 1 0.2 2 180.0    # 
+    dihedral_coeff @dihedral:X-c-sx-X fourier 1 0.2 2 180.0    # 
+    dihedral_coeff @dihedral:X-c-s6-X fourier 1 0.5 2 0.0    # 
+    dihedral_coeff @dihedral:X-c-sy-X fourier 1 0.5 2 0.0    # 
+    dihedral_coeff @dihedral:X-c1-c1-X fourier 1 0.0 2 180.0    # for both triple and single bonds
+    dihedral_coeff @dihedral:X-c1-cg-X fourier 1 0.0 2 180.0    # for both triple and single bonds
+    dihedral_coeff @dihedral:X-c1-ch-X fourier 1 0.0 2 180.0    # for both triple and single bonds
+    dihedral_coeff @dihedral:X-cg-cg-X fourier 1 0.0 2 180.0    # for both triple and single bonds
+    dihedral_coeff @dihedral:X-ch-ch-X fourier 1 0.0 2 180.0    # for both triple and single bonds
+    dihedral_coeff @dihedral:X-cg-ch-X fourier 1 0.0 2 180.0    # for both triple and single bonds
+    dihedral_coeff @dihedral:X-c1-c2-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-c3-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-ca-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-cc-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-cd-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-ce-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-cf-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-cu-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-cv-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-cx-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-cy-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-n-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-n2-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-n3-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-n4-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-na-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-nb-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-nc-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-nd-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-ne-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-nf-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-nh-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-no-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-oh-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-os-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-p2-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-pb-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-pc-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-pd-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-pe-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-pf-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-p3-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-p4-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-px-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-p5-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-py-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-s2-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-sh-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-ss-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-s4-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-sx-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-s6-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c1-sy-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-c2-c2-X fourier 1 6.65 2 180.0    # c2=c2 double bond, intrpol.bsd.on C6H6
+    dihedral_coeff @dihedral:X-c2-ce-X fourier 1 6.65 2 180.0    # c2=c2 double bond, intrpol.bsd.on C6H6
+    dihedral_coeff @dihedral:X-c2-cf-X fourier 1 6.65 2 180.0    # c2=c2 double bond, intrpol.bsd.on C6H6
+    dihedral_coeff @dihedral:X-ce-cf-X fourier 1 6.65 2 180.0    # c2=c2 double bond, intrpol.bsd.on C6H6
+    dihedral_coeff @dihedral:X-ce-ce-X fourier 1 1.0 2 180.0    # c2-c2 single bond, parm99
+    dihedral_coeff @dihedral:X-cf-cf-X fourier 1 1.0 2 180.0    # c2-c2 single bond, parm99
+    dihedral_coeff @dihedral:X-cc-cd-X fourier 1 4.0 2 180.0    # statistic value of parm94
+    dihedral_coeff @dihedral:X-cc-cc-X fourier 1 4.0 2 180.0    # statistic value of parm94
+    dihedral_coeff @dihedral:X-cd-cd-X fourier 1 4.0 2 180.0    # statistic value of parm94
+    dihedral_coeff @dihedral:X-c2-c3-X fourier 1 0.0 2 0.0    # JCC,7,(1986),230
+    dihedral_coeff @dihedral:X-c2-ca-X fourier 1 0.7 2 180.0    # optimized by Junmei Wang, March 2013
+    dihedral_coeff @dihedral:X-c2-n-X fourier 1 0.65 2 180.0    # 
+    dihedral_coeff @dihedral:X-c2-n2-X fourier 1 4.15 2 180.0    # double bond, parm99
+    dihedral_coeff @dihedral:X-c2-ne-X fourier 1 4.15 2 180.0    # double bond, parm99
+    dihedral_coeff @dihedral:X-c2-nf-X fourier 1 4.15 2 180.0    # double bond, parm99
+    dihedral_coeff @dihedral:X-ce-ne-X fourier 1 0.8 2 180.0    # single bond
+    dihedral_coeff @dihedral:X-cf-nf-X fourier 1 0.8 2 180.0    # single bond
+    dihedral_coeff @dihedral:X-c2-nc-X fourier 1 4.75 2 180.0    # statistic value from parm94
+    dihedral_coeff @dihedral:X-c2-nd-X fourier 1 4.75 2 180.0    # statistic value from parm94
+    dihedral_coeff @dihedral:X-cc-nd-X fourier 1 4.75 2 180.0    # statistic value from parm94
+    dihedral_coeff @dihedral:X-cd-nc-X fourier 1 4.75 2 180.0    # statistiv value from parm94
+    dihedral_coeff @dihedral:X-cc-nc-X fourier 1 4.75 2 180.0    # statistic value from parm94
+    dihedral_coeff @dihedral:X-cd-nd-X fourier 1 4.75 2 180.0    # statistiv value from parm94
+    dihedral_coeff @dihedral:X-c2-n3-X fourier 1 0.3 2 180.0    # intrpol.
+    dihedral_coeff @dihedral:X-c2-n4-X fourier 1 0.0 3 180.0    # intrpol.
+    dihedral_coeff @dihedral:X-c2-na-X fourier 1 0.625 2 180.0    # 
+    dihedral_coeff @dihedral:X-cc-na-X fourier 1 1.7 2 180.0    # statistic value from parm94
+    dihedral_coeff @dihedral:X-cd-na-X fourier 1 1.7 2 180.0    # statistic value from parm94
+    dihedral_coeff @dihedral:X-c2-nh-X fourier 1 0.675 2 180.0    # 
+    dihedral_coeff @dihedral:X-c2-no-X fourier 1 0.75 2 180.0    # 
+    dihedral_coeff @dihedral:X-c2-oh-X fourier 1 1.05 2 180.0    # parm99
+    dihedral_coeff @dihedral:X-c2-os-X fourier 1 1.05 2 180.0    # parm99
+    dihedral_coeff @dihedral:X-c2-p2-X fourier 1 6.65 2 180.0    # double bond
+    dihedral_coeff @dihedral:X-c2-pe-X fourier 1 6.65 2 180.0    # double bond
+    dihedral_coeff @dihedral:X-c2-pf-X fourier 1 6.65 2 180.0    # double bond
+    dihedral_coeff @dihedral:X-ce-pf-X fourier 1 6.65 2 180.0    # double bond
+    dihedral_coeff @dihedral:X-ce-pe-X fourier 1 0.95 2 180.0    # single bond
+    dihedral_coeff @dihedral:X-cf-pf-X fourier 1 0.95 2 180.0    # single bond
+    dihedral_coeff @dihedral:X-c2-pc-X fourier 1 4.75 2 180.0    # estimated
+    dihedral_coeff @dihedral:X-c2-pd-X fourier 1 4.75 2 180.0    # estimated
+    dihedral_coeff @dihedral:X-cc-pc-X fourier 1 4.75 2 180.0    # estimated
+    dihedral_coeff @dihedral:X-cc-pd-X fourier 1 4.75 2 180.0    # estimated
+    dihedral_coeff @dihedral:X-cd-pc-X fourier 1 4.75 2 180.0    # estimated
+    dihedral_coeff @dihedral:X-cd-pd-X fourier 1 4.75 2 180.0    # estimated
+    dihedral_coeff @dihedral:X-c2-p3-X fourier 1 0.45 2 180.0    # 
+    dihedral_coeff @dihedral:X-c2-p4-X fourier 1 6.65 2 180.0    # c2=p4 double bond !!!
+    dihedral_coeff @dihedral:X-ce-p4-X fourier 1 6.65 2 180.0    # c2=p4 double bond !!!
+    dihedral_coeff @dihedral:X-cf-p4-X fourier 1 6.65 2 180.0    # c2=p4 double bond !!!
+    dihedral_coeff @dihedral:X-c2-px-X fourier 1 0.325 2 0.0    # 
+    dihedral_coeff @dihedral:X-ce-px-X fourier 1 0.325 2 0.0    # 
+    dihedral_coeff @dihedral:X-cf-px-X fourier 1 0.325 2 0.0    # 
+    dihedral_coeff @dihedral:X-c2-p5-X fourier 1 6.65 2 180.0    # c2=p5 double bond !!!
+    dihedral_coeff @dihedral:X-ce-p5-X fourier 1 6.65 2 180.0    # c2=p5 double bond !!!
+    dihedral_coeff @dihedral:X-cf-p5-X fourier 1 6.65 2 180.0    # c2=p5 double bond !!!
+    dihedral_coeff @dihedral:X-c2-py-X fourier 1 1.43333333333 2 180.0    # 
+    dihedral_coeff @dihedral:X-ce-py-X fourier 1 1.43333333333 2 180.0    # 
+    dihedral_coeff @dihedral:X-cf-py-X fourier 1 1.43333333333 2 180.0    # 
+    dihedral_coeff @dihedral:X-c2-sh-X fourier 1 0.5 2 180.0    # 
+    dihedral_coeff @dihedral:X-c2-ss-X fourier 1 1.1 2 180.0    # 
+    dihedral_coeff @dihedral:X-c2-s4-X fourier 1 6.65 2 180.0    # c2=s4 double bond !!!
+    dihedral_coeff @dihedral:X-ce-s4-X fourier 1 6.65 2 180.0    # c2=s4 double bond !!!
+    dihedral_coeff @dihedral:X-cf-s4-X fourier 1 6.65 2 180.0    # c2=s4 double bond !!!
+    dihedral_coeff @dihedral:X-c2-sx-X fourier 1 0.6 2 0.0    # 
+    dihedral_coeff @dihedral:X-ce-sx-X fourier 1 0.6 2 0.0    # 
+    dihedral_coeff @dihedral:X-cf-sx-X fourier 1 0.6 2 0.0    # 
+    dihedral_coeff @dihedral:X-c2-s6-X fourier 1 6.65 2 180.0    # c2=s6 double bond !!!
+    dihedral_coeff @dihedral:X-ce-s6-X fourier 1 6.65 2 180.0    # c2=s6 double bond !!!
+    dihedral_coeff @dihedral:X-cf-s6-X fourier 1 6.65 2 180.0    # c2=s6 double bond !!!
+    dihedral_coeff @dihedral:X-c2-sy-X fourier 1 1.26666666667 2 180.0    # 
+    dihedral_coeff @dihedral:X-ce-sy-X fourier 1 1.26666666667 2 180.0    # 
+    dihedral_coeff @dihedral:X-cf-sy-X fourier 1 1.26666666667 2 180.0    # 
+    dihedral_coeff @dihedral:X-c3-c3-X fourier 1 0.155555555556 3 0.0    # JCC,7,(1986),230
+    dihedral_coeff @dihedral:X-cx-cx-X fourier 1 0.155555555556 3 0.0    # same as X-c3-c3-X
+    dihedral_coeff @dihedral:X-cy-cy-X fourier 1 0.155555555556 3 0.0    # same as X-c3-c3-X
+    dihedral_coeff @dihedral:X-c3-ca-X fourier 1 0.0 2 0.0    # JCC,7,(1986),230
+    dihedral_coeff @dihedral:X-c3-n-X fourier 1 0.0 2 0.0    # JCC,7,(1986),230
+    dihedral_coeff @dihedral:X-cx-n-X fourier 1 0.0 2 0.0    # same as X-c3-n-X
+    dihedral_coeff @dihedral:X-cy-n-X fourier 1 0.0 2 0.0    # same as X-c3-n-X
+    dihedral_coeff @dihedral:X-c3-n2-X fourier 1 0.0 3 0.0    # JCC,7,(1986),230
+    dihedral_coeff @dihedral:X-c3-ne-X fourier 1 0.0 3 0.0    # JCC,7,(1986),230
+    dihedral_coeff @dihedral:X-c3-nf-X fourier 1 0.0 3 0.0    # JCC,7,(1986),230
+    dihedral_coeff @dihedral:X-c3-n3-X fourier 1 0.3 3 0.0    # Junmei et al, 1999
+    dihedral_coeff @dihedral:X-c3-n4-X fourier 1 0.155555555556 3 0.0    # JCC,7,(1986),230
+    dihedral_coeff @dihedral:X-c3-na-X fourier 1 0.0 2 0.0    # JCC,7,(1986),230
+    dihedral_coeff @dihedral:X-c3-nh-X fourier 1 0.0 2 0.0    # JCC,7,(1986),230
+    dihedral_coeff @dihedral:X-c3-no-X fourier 1 0.0 2 0.0    # JCC,7,(1986),230
+    dihedral_coeff @dihedral:X-c3-oh-X fourier 1 0.166666666667 3 0.0    # JCC,7,(1986),230
+    dihedral_coeff @dihedral:X-c3-os-X fourier 1 0.383333333333 3 0.0    # JCC,7,(1986),230
+    dihedral_coeff @dihedral:X-c3-p2-X fourier 1 0.266666666667 2 180.0    # 
+    dihedral_coeff @dihedral:X-c3-pe-X fourier 1 0.266666666667 2 180.0    # 
+    dihedral_coeff @dihedral:X-c3-pf-X fourier 1 0.266666666667 2 180.0    # 
+    dihedral_coeff @dihedral:X-c3-p3-X fourier 1 0.133333333333 3 0.0    # 
+    dihedral_coeff @dihedral:X-c3-p4-X fourier 1 0.133333333333 3 0.0    # 
+    dihedral_coeff @dihedral:X-c3-px-X fourier 1 0.133333333333 3 0.0    # 
+    dihedral_coeff @dihedral:X-c3-p5-X fourier 1 0.0222222222222 3 0.0    # 
+    dihedral_coeff @dihedral:X-c3-py-X fourier 1 0.0222222222222 3 0.0    # 
+    dihedral_coeff @dihedral:X-c3-sh-X fourier 1 0.25 3 0.0    # JCC,7,(1986),230
+    dihedral_coeff @dihedral:X-c3-ss-X fourier 1 0.333333333333 3 0.0    # JCC,7,(1986),230
+    dihedral_coeff @dihedral:X-c3-s4-X fourier 1 0.2 3 0.0    # 
+    dihedral_coeff @dihedral:X-c3-sx-X fourier 1 0.2 3 0.0    # 
+    dihedral_coeff @dihedral:X-c3-s6-X fourier 1 0.144444444444 3 0.0    # 
+    dihedral_coeff @dihedral:X-c3-sy-X fourier 1 0.144444444444 3 0.0    # 
+    dihedral_coeff @dihedral:X-c3-cc-X fourier 1 0.0 3 0.0    # same as X-c3-ca-X
+    dihedral_coeff @dihedral:X-c3-cd-X fourier 1 0.0 3 0.0    # same as X-c3-ca-X
+    dihedral_coeff @dihedral:X-ca-ca-X fourier 1 3.625 2 180.0    # intrpol.bsd.on C6H6
+    dihedral_coeff @dihedral:X-ca-cp-X fourier 1 3.625 2 180.0    # intrpol.bsd.on C6H6
+    dihedral_coeff @dihedral:X-ca-cq-X fourier 1 3.625 2 180.0    # intrpol.bsd.on C6H6
+    dihedral_coeff @dihedral:X-cp-cp-X fourier 1 1.0 2 180.0    # estimated, intrpol.
+    dihedral_coeff @dihedral:X-cq-cq-X fourier 1 1.0 2 180.0    # estimated, intrpol.
+    dihedral_coeff @dihedral:X-ca-n-X fourier 1 0.45 2 180.0    # 
+    dihedral_coeff @dihedral:X-ca-n2-X fourier 1 0.0 3 180.0    # 
+    dihedral_coeff @dihedral:X-ca-ne-X fourier 1 0.0 3 180.0    # 
+    dihedral_coeff @dihedral:X-ca-nf-X fourier 1 0.0 3 180.0    # 
+    dihedral_coeff @dihedral:X-ca-n4-X fourier 1 1.75 2 0.0    # 
+    dihedral_coeff @dihedral:X-ca-na-X fourier 1 0.3 2 180.0    # 
+    dihedral_coeff @dihedral:X-ca-nb-X fourier 1 4.8 2 180.0    # same as X-CA-NC-X
+    dihedral_coeff @dihedral:X-ca-nc-X fourier 1 4.8 2 180.0    # same as X-CA-NC-X
+    dihedral_coeff @dihedral:X-ca-nd-X fourier 1 4.8 2 180.0    # same as X-CA-NC-X
+    dihedral_coeff @dihedral:X-ca-nh-X fourier 1 1.05 2 180.0    # 
+    dihedral_coeff @dihedral:X-cc-nh-X fourier 1 1.05 2 180.0    # same as X-ca-nh-X
+    dihedral_coeff @dihedral:X-cd-nh-X fourier 1 1.05 2 180.0    # same as X-ca-nh-X
+    dihedral_coeff @dihedral:X-ca-no-X fourier 1 0.6 2 180.0    # 
+    dihedral_coeff @dihedral:X-ca-oh-X fourier 1 0.9 2 180.0    # Junmei et al, 99
+    dihedral_coeff @dihedral:X-ca-os-X fourier 1 0.9 2 180.0    # same as X-ca-oh-X
+    dihedral_coeff @dihedral:X-ca-p2-X fourier 1 0.6 2 180.0    # 
+    dihedral_coeff @dihedral:X-ca-pe-X fourier 1 0.6 2 180.0    # same as X-ca-p2-X
+    dihedral_coeff @dihedral:X-ca-pf-X fourier 1 0.6 2 180.0    # same as X-ca-p2-X
+    dihedral_coeff @dihedral:X-ca-pc-X fourier 1 4.8 2 180.0    # estimated, intrpol
+    dihedral_coeff @dihedral:X-ca-pd-X fourier 1 4.8 2 180.0    # estimated, intrpol
+    dihedral_coeff @dihedral:X-ca-p3-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-ca-p4-X fourier 1 0.525 2 180.0    # 
+    dihedral_coeff @dihedral:X-ca-px-X fourier 1 0.525 2 180.0    # estimated, same as X-ca-p4-X
+    dihedral_coeff @dihedral:X-ca-p5-X fourier 1 1.46666666667 2 180.0    # 
+    dihedral_coeff @dihedral:X-ca-py-X fourier 1 1.46666666667 2 180.0    # estimated, same as X-ca-p5-X
+    dihedral_coeff @dihedral:X-ca-sh-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-ca-ss-X fourier 1 0.4 2 180.0    # 
+    dihedral_coeff @dihedral:X-ca-s4-X fourier 1 0.3 2 0.0    # 
+    dihedral_coeff @dihedral:X-ca-sx-X fourier 1 0.3 2 0.0    # estimated, same as X-ca-s4-X
+    dihedral_coeff @dihedral:X-ca-s6-X fourier 1 1.3 2 180.0    # 
+    dihedral_coeff @dihedral:X-ca-sy-X fourier 1 1.3 2 180.0    # estimated, same as X-ca-s6-X
+    dihedral_coeff @dihedral:X-n-cc-X fourier 1 1.65 2 180.0    # statistic value from parm94
+    dihedral_coeff @dihedral:X-n-cd-X fourier 1 1.65 2 180.0    # statistic value from parm94
+    dihedral_coeff @dihedral:X-n-n-X fourier 1 1.15 2 0.0    # 
+    dihedral_coeff @dihedral:X-n-n2-X fourier 1 0.4 2 0.0    # 
+    dihedral_coeff @dihedral:X-n-ne-X fourier 1 0.4 2 0.0    # 
+    dihedral_coeff @dihedral:X-n-nf-X fourier 1 0.4 2 0.0    # 
+    dihedral_coeff @dihedral:X-n-n3-X fourier 1 1.075 2 0.0    # 
+    dihedral_coeff @dihedral:X-n-n4-X fourier 1 0.95 2 0.0    # 
+    dihedral_coeff @dihedral:X-n-na-X fourier 1 0.7 2 0.0    # 
+    dihedral_coeff @dihedral:X-n-nc-X fourier 1 4.8 2 180.0    # estimated, intrpol.
+    dihedral_coeff @dihedral:X-n-nd-X fourier 1 4.8 2 180.0    # estimated, intrpol.
+    dihedral_coeff @dihedral:X-n-nh-X fourier 1 1.1 2 0.0    # 
+    dihedral_coeff @dihedral:X-n-no-X fourier 1 1.375 2 180.0    # 
+    dihedral_coeff @dihedral:X-n-oh-X fourier 1 1.5 2 0.0    # 
+    dihedral_coeff @dihedral:X-n-os-X fourier 1 1.1 2 0.0    # 
+    dihedral_coeff @dihedral:X-n-p2-X fourier 1 1.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n-pe-X fourier 1 1.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n-pf-X fourier 1 1.0 2 180.0    # estimated, intrpol.
+    dihedral_coeff @dihedral:X-n-pc-X fourier 1 4.8 2 180.0    # estimated, intrpol.
+    dihedral_coeff @dihedral:X-n-pd-X fourier 1 4.8 2 180.0    # 
+    dihedral_coeff @dihedral:X-n-p3-X fourier 1 2.25 2 0.0    # 
+    dihedral_coeff @dihedral:X-n-p4-X fourier 1 0.325 2 0.0    # 
+    dihedral_coeff @dihedral:X-n-px-X fourier 1 0.325 2 0.0    # 
+    dihedral_coeff @dihedral:X-n-p5-X fourier 1 2.2 2 180.0    # 
+    dihedral_coeff @dihedral:X-n-py-X fourier 1 2.2 2 180.0    # 
+    dihedral_coeff @dihedral:X-n-sh-X fourier 1 1.1 2 0.0    # 
+    dihedral_coeff @dihedral:X-n-ss-X fourier 1 1.5 2 0.0    # 
+    dihedral_coeff @dihedral:X-n-s4-X fourier 1 1.5 3 0.0    # 
+    dihedral_coeff @dihedral:X-n-sx-X fourier 1 1.5 3 0.0    # 
+    dihedral_coeff @dihedral:X-n-s6-X fourier 1 1.1 2 180.0    # 
+    dihedral_coeff @dihedral:X-n-sy-X fourier 1 1.1 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-c2-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-c3-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-ca-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-cc-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-cd-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-ce-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-cf-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-cu-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-cv-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-cx-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-cy-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-n-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-n1-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-n2-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-n3-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-n4-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-na-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-nb-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-nc-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-nd-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-ne-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-nf-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-nh-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-no-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-oh-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-os-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-p2-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-pb-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-pc-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-pd-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-pe-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-pf-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-p3-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-p4-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-px-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-p5-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-py-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-s2-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-sh-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-ss-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-s4-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-sx-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-s6-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n1-sy-X fourier 1 0.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n2-n2-X fourier 2 3.0 2 180.0 2.8 1 0.0    # double bond
+    dihedral_coeff @dihedral:X-n2-ne-X fourier 2 3.0 2 180.0 2.8 1 0.0    # double bond
+    dihedral_coeff @dihedral:X-n2-nf-X fourier 2 3.0 2 180.0 2.8 1 0.0    # double bond
+    dihedral_coeff @dihedral:X-ne-nf-X fourier 2 3.0 2 180.0 2.8 1 0.0    # double bond
+    dihedral_coeff @dihedral:X-ne-ne-X fourier 1 1.2 2 180.0    # single bond, intrpol
+    dihedral_coeff @dihedral:X-nf-nf-X fourier 1 1.2 2 180.0    # single bond, intrpol
+    dihedral_coeff @dihedral:X-nc-nc-X fourier 1 4.0 2 180.0    # estimated, intrpol
+    dihedral_coeff @dihedral:X-nd-nd-X fourier 1 4.0 2 180.0    # estimated, intrpol
+    dihedral_coeff @dihedral:X-nc-nd-X fourier 1 4.0 2 180.0    # estimated, intrpol
+    dihedral_coeff @dihedral:X-n2-nc-X fourier 2 3.0 2 180.0 2.8 1 0.0    # same as X-n2-n2-X
+    dihedral_coeff @dihedral:X-n2-nd-X fourier 2 3.0 2 180.0 2.8 1 0.0    # same as X-n2-n2-X
+    dihedral_coeff @dihedral:X-n2-n3-X fourier 1 6.1 2 180.0    # 
+    dihedral_coeff @dihedral:X-ne-n3-X fourier 1 6.1 2 180.0    # 
+    dihedral_coeff @dihedral:X-nf-n3-X fourier 1 6.1 2 180.0    # 
+    dihedral_coeff @dihedral:X-n2-n4-X fourier 1 8.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-ne-n4-X fourier 1 8.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-nf-n4-X fourier 1 8.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n2-na-X fourier 1 1.7 2 180.0    # 
+    dihedral_coeff @dihedral:X-ne-na-X fourier 1 1.7 2 180.0    # 
+    dihedral_coeff @dihedral:X-nf-na-X fourier 1 1.7 2 180.0    # 
+    dihedral_coeff @dihedral:X-na-nc-X fourier 1 4.8 2 180.0    # estimated, intrpol.
+    dihedral_coeff @dihedral:X-na-nd-X fourier 1 4.8 2 180.0    # estimated, intrpol.
+    dihedral_coeff @dihedral:X-n2-nh-X fourier 1 2.8 2 180.0    # 
+    dihedral_coeff @dihedral:X-ne-nh-X fourier 1 2.8 2 180.0    # 
+    dihedral_coeff @dihedral:X-nf-nh-X fourier 1 2.8 2 180.0    # 
+    dihedral_coeff @dihedral:X-n2-no-X fourier 1 0.75 2 180.0    # 
+    dihedral_coeff @dihedral:X-ne-no-X fourier 1 0.75 2 180.0    # 
+    dihedral_coeff @dihedral:X-nf-no-X fourier 1 0.75 2 180.0    # 
+    dihedral_coeff @dihedral:X-n2-oh-X fourier 1 3.2 2 180.0    # 
+    dihedral_coeff @dihedral:X-ne-oh-X fourier 1 3.2 2 180.0    # 
+    dihedral_coeff @dihedral:X-nf-oh-X fourier 1 3.2 2 180.0    # 
+    dihedral_coeff @dihedral:X-n2-os-X fourier 1 3.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-ne-os-X fourier 1 3.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-nf-os-X fourier 1 3.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-nc-os-X fourier 1 4.8 2 180.0    # estimated, intrpol.
+    dihedral_coeff @dihedral:X-nc-ss-X fourier 1 4.8 2 180.0    # estimated, intrpol.
+    dihedral_coeff @dihedral:X-n2-p2-X fourier 1 5.4 2 180.0    # estimated, intrpol.
+    dihedral_coeff @dihedral:X-n2-pe-X fourier 1 5.4 2 180.0    # estimated, intrpol.
+    dihedral_coeff @dihedral:X-n2-pf-X fourier 1 5.4 2 180.0    # estimated, intrpol.
+    dihedral_coeff @dihedral:X-ne-pf-X fourier 1 5.4 2 180.0    # estimated, intrpol.
+    dihedral_coeff @dihedral:X-n2-pc-X fourier 1 5.4 2 180.0    # estimated, intrpol.
+    dihedral_coeff @dihedral:X-n2-pd-X fourier 1 5.4 2 180.0    # estimated, intrpol.
+    dihedral_coeff @dihedral:X-nc-p2-X fourier 1 5.4 2 180.0    # estimated, intrpol.
+    dihedral_coeff @dihedral:X-nd-p2-X fourier 1 5.4 2 180.0    # estimated, intrpol.
+    dihedral_coeff @dihedral:X-nc-pc-X fourier 1 6.6 2 180.0    # estimated, intrpol.
+    dihedral_coeff @dihedral:X-nd-pd-X fourier 1 6.6 2 180.0    # estimated, intrpol.
+    dihedral_coeff @dihedral:X-nd-pc-X fourier 1 6.6 2 180.0    # estimated, intrpol.
+    dihedral_coeff @dihedral:X-nc-pd-X fourier 1 6.6 2 180.0    # estimated, intrpol.
+    dihedral_coeff @dihedral:X-ne-pe-X fourier 1 0.6 1 0.0    # single bond
+    dihedral_coeff @dihedral:X-nf-pf-X fourier 1 0.6 1 0.0    # single bond
+    dihedral_coeff @dihedral:X-n2-p3-X fourier 1 2.1 2 180.0    # 
+    dihedral_coeff @dihedral:X-n2-p4-X fourier 1 6.65 2 180.0    # estimated !!!
+    dihedral_coeff @dihedral:X-ne-p4-X fourier 1 6.65 2 180.0    # estimated !!!
+    dihedral_coeff @dihedral:X-nf-p4-X fourier 1 6.65 2 180.0    # estimated !!!
+    dihedral_coeff @dihedral:X-n2-p5-X fourier 1 6.66666666667 2 180.0    # estimated !!!
+    dihedral_coeff @dihedral:X-ne-p5-X fourier 1 1.0 3 180.0    # 
+    dihedral_coeff @dihedral:X-nf-p5-X fourier 1 1.0 3 180.0    # 
+    dihedral_coeff @dihedral:X-ne-px-X fourier 1 1.0 3 180.0    # 
+    dihedral_coeff @dihedral:X-nf-px-X fourier 1 1.0 3 180.0    # 
+    dihedral_coeff @dihedral:X-n2-sh-X fourier 1 2.1 2 180.0    # 
+    dihedral_coeff @dihedral:X-ne-sh-X fourier 1 2.1 2 180.0    # 
+    dihedral_coeff @dihedral:X-nf-sh-X fourier 1 2.1 2 180.0    # 
+    dihedral_coeff @dihedral:X-n2-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0    # 
+    dihedral_coeff @dihedral:X-ne-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0    # 
+    dihedral_coeff @dihedral:X-nf-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0    # 
+    dihedral_coeff @dihedral:X-n2-s4-X fourier 1 6.65 2 180.0    # estimated !!!
+    dihedral_coeff @dihedral:X-ne-sx-X fourier 1 1.5 3 180.0    # 
+    dihedral_coeff @dihedral:X-nf-sx-X fourier 1 1.5 3 180.0    # 
+    dihedral_coeff @dihedral:X-n2-s6-X fourier 1 6.66666666667 2 180.0    # estimated !!!
+    dihedral_coeff @dihedral:X-ne-sy-X fourier 2 0.5 3 180.0 6.8 1 180.0    # 
+    dihedral_coeff @dihedral:X-nf-sy-X fourier 2 0.5 3 180.0 6.8 1 180.0    # 
+    dihedral_coeff @dihedral:X-n3-n3-X fourier 1 2.25 2 0.0    # 
+    dihedral_coeff @dihedral:X-n3-n4-X fourier 1 0.25 3 0.0    # 
+    dihedral_coeff @dihedral:X-n3-na-X fourier 1 1.6 2 0.0    # 
+    dihedral_coeff @dihedral:X-n3-nh-X fourier 1 1.9 2 0.0    # 
+    dihedral_coeff @dihedral:X-n3-no-X fourier 1 4.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n3-oh-X fourier 1 2.2 2 0.0    # 
+    dihedral_coeff @dihedral:X-n3-os-X fourier 1 1.8 2 0.0    # 
+    dihedral_coeff @dihedral:X-n3-p2-X fourier 1 3.2 2 180.0    # 
+    dihedral_coeff @dihedral:X-n3-pe-X fourier 1 3.2 2 180.0    # 
+    dihedral_coeff @dihedral:X-n3-pf-X fourier 1 3.2 2 180.0    # 
+    dihedral_coeff @dihedral:X-n3-p3-X fourier 1 2.35 2 0.0    # 
+    dihedral_coeff @dihedral:X-n3-p4-X fourier 1 2.1 2 180.0    # 
+    dihedral_coeff @dihedral:X-n3-px-X fourier 1 2.1 2 180.0    # 
+    dihedral_coeff @dihedral:X-n3-p5-X fourier 1 3.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n3-py-X fourier 1 3.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-n3-sh-X fourier 1 3.1 2 0.0    # 
+    dihedral_coeff @dihedral:X-n3-ss-X fourier 1 2.6 2 0.0    # 
+    dihedral_coeff @dihedral:X-n3-s4-X fourier 1 3.75 2 0.0    # 
+    dihedral_coeff @dihedral:X-n3-sx-X fourier 1 3.75 2 0.0    # 
+    dihedral_coeff @dihedral:X-n3-s6-X fourier 1 3.13333333333 2 0.0    # 
+    dihedral_coeff @dihedral:X-n3-sy-X fourier 1 3.13333333333 2 0.0    # 
+    dihedral_coeff @dihedral:X-n4-n4-X fourier 1 0.188888888889 3 0.0    # 
+    dihedral_coeff @dihedral:X-n4-na-X fourier 1 0.233333333333 3 0.0    # 
+    dihedral_coeff @dihedral:X-n4-nh-X fourier 1 0.183333333333 3 0.0    # 
+    dihedral_coeff @dihedral:X-n4-no-X fourier 1 0.0833333333333 3 180.0    # 
+    dihedral_coeff @dihedral:X-n4-oh-X fourier 1 0.333333333333 3 0.0    # 
+    dihedral_coeff @dihedral:X-n4-os-X fourier 1 0.566666666667 3 0.0    # 
+    dihedral_coeff @dihedral:X-n4-p2-X fourier 1 0.166666666667 3 180.0    # 
+    dihedral_coeff @dihedral:X-n4-pe-X fourier 1 0.166666666667 3 180.0    # 
+    dihedral_coeff @dihedral:X-n4-pf-X fourier 1 0.166666666667 3 180.0    # 
+    dihedral_coeff @dihedral:X-n4-p3-X fourier 1 0.15 3 0.0    # 
+    dihedral_coeff @dihedral:X-n4-p4-X fourier 1 0.05 3 0.0    # 
+    dihedral_coeff @dihedral:X-n4-px-X fourier 1 0.05 3 0.0    # 
+    dihedral_coeff @dihedral:X-n4-p5-X fourier 1 0.0888888888889 3 0.0    # 
+    dihedral_coeff @dihedral:X-n4-py-X fourier 1 0.0888888888889 3 0.0    # 
+    dihedral_coeff @dihedral:X-n4-sh-X fourier 1 0.666666666667 3 0.0    # 
+    dihedral_coeff @dihedral:X-n4-ss-X fourier 1 0.333333333333 3 0.0    # 
+    dihedral_coeff @dihedral:X-n4-s4-X fourier 1 0.283333333333 3 0.0    # 
+    dihedral_coeff @dihedral:X-n4-sx-X fourier 1 0.283333333333 3 0.0    # 
+    dihedral_coeff @dihedral:X-n4-s6-X fourier 1 0.133333333333 3 0.0    # 
+    dihedral_coeff @dihedral:X-n4-sy-X fourier 1 0.133333333333 3 0.0    # 
+    dihedral_coeff @dihedral:X-na-na-X fourier 1 0.9 2 0.0    # 
+    dihedral_coeff @dihedral:X-na-nh-X fourier 1 1.2 2 0.0    # 
+    dihedral_coeff @dihedral:X-na-no-X fourier 1 6.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-na-oh-X fourier 1 1.0 2 0.0    # 
+    dihedral_coeff @dihedral:X-na-os-X fourier 1 0.65 2 0.0    # 
+    dihedral_coeff @dihedral:X-na-p2-X fourier 1 1.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-na-pe-X fourier 1 1.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-na-pf-X fourier 1 1.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-na-p3-X fourier 1 1.45 2 0.0    # 
+    dihedral_coeff @dihedral:X-na-p4-X fourier 1 1.1 3 0.0    # 
+    dihedral_coeff @dihedral:X-na-px-X fourier 1 1.1 3 0.0    # 
+    dihedral_coeff @dihedral:X-na-p5-X fourier 1 0.833333333333 2 180.0    # 
+    dihedral_coeff @dihedral:X-na-py-X fourier 1 0.833333333333 2 180.0    # 
+    dihedral_coeff @dihedral:X-na-sh-X fourier 1 1.8 2 0.0    # 
+    dihedral_coeff @dihedral:X-na-ss-X fourier 1 7.8 2 0.0    # 
+    dihedral_coeff @dihedral:X-na-s4-X fourier 1 1.05 2 0.0    # 
+    dihedral_coeff @dihedral:X-na-sx-X fourier 1 1.05 2 0.0    # 
+    dihedral_coeff @dihedral:X-na-s6-X fourier 1 3.66666666667 2 180.0    # 
+    dihedral_coeff @dihedral:X-na-sy-X fourier 1 3.66666666667 2 180.0    # 
+    dihedral_coeff @dihedral:X-nh-nh-X fourier 1 1.8 3 180.0    # 
+    dihedral_coeff @dihedral:X-nh-no-X fourier 1 2.55 2 180.0    # 
+    dihedral_coeff @dihedral:X-nh-oh-X fourier 1 1.5 2 0.0    # 
+    dihedral_coeff @dihedral:X-nh-os-X fourier 1 1.5 1 0.0    # 
+    dihedral_coeff @dihedral:X-nh-p2-X fourier 1 1.4 2 180.0    # 
+    dihedral_coeff @dihedral:X-nh-pe-X fourier 1 1.4 2 180.0    # 
+    dihedral_coeff @dihedral:X-nh-pf-X fourier 1 1.4 2 180.0    # 
+    dihedral_coeff @dihedral:X-nh-p3-X fourier 1 2.35 2 0.0    # 
+    dihedral_coeff @dihedral:X-nh-p4-X fourier 1 1.175 3 0.0    # 
+    dihedral_coeff @dihedral:X-nh-px-X fourier 1 1.175 3 0.0    # 
+    dihedral_coeff @dihedral:X-nh-p5-X fourier 1 0.8 2 0.0    # 
+    dihedral_coeff @dihedral:X-nh-py-X fourier 1 0.8 2 0.0    # 
+    dihedral_coeff @dihedral:X-nh-sh-X fourier 1 1.6 2 0.0    # 
+    dihedral_coeff @dihedral:X-nh-ss-X fourier 1 2.1 2 0.0    # 
+    dihedral_coeff @dihedral:X-nh-s4-X fourier 2 0.75 2 0.0 0.1 3 180.0    # 
+    dihedral_coeff @dihedral:X-nh-sx-X fourier 2 0.75 2 0.0 0.1 3 180.0    # 
+    dihedral_coeff @dihedral:X-nh-s6-X fourier 1 0.1 2 180.0    # 
+    dihedral_coeff @dihedral:X-nh-sy-X fourier 1 0.1 2 180.0    # 
+    dihedral_coeff @dihedral:X-no-no-X fourier 2 0.4 4 180.0 1.8 2 180.0    # 
+    dihedral_coeff @dihedral:X-no-oh-X fourier 1 3.9 2 180.0    # 
+    dihedral_coeff @dihedral:X-no-os-X fourier 1 3.0 2 180.0    # 
+    dihedral_coeff @dihedral:X-no-p2-X fourier 1 0.3 2 180.0    # 
+    dihedral_coeff @dihedral:X-no-pe-X fourier 1 0.3 2 180.0    # 
+    dihedral_coeff @dihedral:X-no-pf-X fourier 1 0.3 2 180.0    # 
+    dihedral_coeff @dihedral:X-no-p3-X fourier 1 1.9 2 180.0    # 
+    dihedral_coeff @dihedral:X-no-p4-X fourier 1 0.575 2 180.0    # 
+    dihedral_coeff @dihedral:X-no-px-X fourier 1 0.575 2 180.0    # 
+    dihedral_coeff @dihedral:X-no-p5-X fourier 2 2.4 2 0.0 0.4 3 0.0    # 
+    dihedral_coeff @dihedral:X-no-py-X fourier 2 2.4 2 0.0 0.4 3 0.0    # 
+    dihedral_coeff @dihedral:X-no-sh-X fourier 1 2.3 2 180.0    # 
+    dihedral_coeff @dihedral:X-no-ss-X fourier 1 2.7 2 180.0    # 
+    dihedral_coeff @dihedral:X-no-s4-X fourier 1 2.6 2 180.0    # 
+    dihedral_coeff @dihedral:X-no-sx-X fourier 1 2.6 2 180.0    # 
+    dihedral_coeff @dihedral:X-no-s6-X fourier 1 0.333333333333 2 0.0    # 
+    dihedral_coeff @dihedral:X-no-sy-X fourier 1 0.333333333333 2 0.0    # 
+    dihedral_coeff @dihedral:X-oh-oh-X fourier 1 1.6 2 0.0    # 
+    dihedral_coeff @dihedral:X-oh-os-X fourier 1 1.6 2 0.0    # 
+    dihedral_coeff @dihedral:X-oh-p2-X fourier 1 1.5 2 180.0    # 
+    dihedral_coeff @dihedral:X-oh-pe-X fourier 1 1.5 2 180.0    # 
+    dihedral_coeff @dihedral:X-oh-pf-X fourier 1 1.5 2 180.0    # 
+    dihedral_coeff @dihedral:X-oh-p3-X fourier 1 0.4 3 180.0    # 
+    dihedral_coeff @dihedral:X-oh-p4-X fourier 1 0.7 1 0.0    # 
+    dihedral_coeff @dihedral:X-oh-px-X fourier 1 0.7 1 0.0    # 
+    dihedral_coeff @dihedral:X-oh-p5-X fourier 1 0.533333333333 3 0.0    # 
+    dihedral_coeff @dihedral:X-oh-py-X fourier 1 0.533333333333 3 0.0    # 
+    dihedral_coeff @dihedral:X-oh-sh-X fourier 1 2.4 2 0.0    # 
+    dihedral_coeff @dihedral:X-oh-ss-X fourier 1 2.4 2 0.0    # 
+    dihedral_coeff @dihedral:X-oh-s4-X fourier 1 5.0 1 0.0    # 
+    dihedral_coeff @dihedral:X-oh-sx-X fourier 1 5.0 1 0.0    # 
+    dihedral_coeff @dihedral:X-oh-s6-X fourier 1 9.5 1 180.0    # 
+    dihedral_coeff @dihedral:X-oh-sy-X fourier 1 9.5 1 180.0    # 
+    dihedral_coeff @dihedral:X-os-os-X fourier 1 1.0 1 0.0    # 
+    dihedral_coeff @dihedral:X-os-ss-X fourier 1 2.2 2 0.0    # 
+    dihedral_coeff @dihedral:X-os-sh-X fourier 1 1.8 2 0.0    # 
+    dihedral_coeff @dihedral:X-os-s4-X fourier 1 1.65 3 0.0    # 
+    dihedral_coeff @dihedral:X-os-sx-X fourier 1 1.65 3 0.0    # 
+    dihedral_coeff @dihedral:X-os-s6-X fourier 1 1.2 2 180.0    # 
+    dihedral_coeff @dihedral:X-os-sy-X fourier 1 1.2 2 180.0    # 
+    dihedral_coeff @dihedral:X-os-p2-X fourier 2 3.0 2 180.0 2.0 1 180.0    # 
+    dihedral_coeff @dihedral:X-os-pe-X fourier 2 3.0 2 180.0 2.0 1 180.0    # 
+    dihedral_coeff @dihedral:X-os-pf-X fourier 2 3.0 2 180.0 2.0 1 180.0    # 
+    dihedral_coeff @dihedral:X-os-p3-X fourier 1 2.2 2 0.0    # 
+    dihedral_coeff @dihedral:X-os-p4-X fourier 1 1.05 2 180.0    # 
+    dihedral_coeff @dihedral:X-os-px-X fourier 1 1.05 2 180.0    # 
+    dihedral_coeff @dihedral:X-os-p5-X fourier 1 0.8 2 0.0    # 
+    dihedral_coeff @dihedral:X-os-py-X fourier 1 0.8 2 0.0    # 
+    dihedral_coeff @dihedral:X-p2-p2-X fourier 1 6.6 2 180.0    # estimated, intrpol.
+    dihedral_coeff @dihedral:X-p2-pe-X fourier 1 6.6 2 180.0    # estimated, intrpol.
+    dihedral_coeff @dihedral:X-p2-pf-X fourier 1 6.6 2 180.0    # estimated, intrpol.
+    dihedral_coeff @dihedral:X-p2-pc-X fourier 1 6.6 2 180.0    # estimated, intrpol.
+    dihedral_coeff @dihedral:X-p2-pd-X fourier 1 6.6 2 180.0    # estimated, intrpol.
+    dihedral_coeff @dihedral:X-pe-pe-X fourier 1 1.2 2 180.0    # single bond
+    dihedral_coeff @dihedral:X-pf-pf-X fourier 1 1.2 2 180.0    # single bond
+    dihedral_coeff @dihedral:X-pc-pc-X fourier 1 7.2 2 180.0    # estimated, intrpol.
+    dihedral_coeff @dihedral:X-pd-pd-X fourier 1 7.2 2 180.0    # estimated, intrpol.
+    dihedral_coeff @dihedral:X-pc-pd-X fourier 1 7.2 2 180.0    # estimated, intrpol.
+    dihedral_coeff @dihedral:X-p2-p3-X fourier 1 1.2 1 0.0    # 
+    dihedral_coeff @dihedral:X-pe-p3-X fourier 1 1.2 1 0.0    # 
+    dihedral_coeff @dihedral:X-pf-p3-X fourier 1 1.2 1 0.0    # 
+    dihedral_coeff @dihedral:X-p2-p4-X fourier 1 6.65 2 180.0    # estimated !!!
+    dihedral_coeff @dihedral:X-pe-px-X fourier 1 2.45 2 0.0    # 
+    dihedral_coeff @dihedral:X-pf-px-X fourier 1 2.45 2 0.0    # 
+    dihedral_coeff @dihedral:X-p2-p5-X fourier 1 6.66666666667 2 180.0    # estimated !!!
+    dihedral_coeff @dihedral:X-pe-py-X fourier 1 1.9 1 0.0    # 
+    dihedral_coeff @dihedral:X-pf-py-X fourier 1 1.9 1 0.0    # 
+    dihedral_coeff @dihedral:X-p2-sh-X fourier 1 1.4 2 180.0    # 
+    dihedral_coeff @dihedral:X-pe-sh-X fourier 1 1.4 2 180.0    # 
+    dihedral_coeff @dihedral:X-pf-sh-X fourier 1 1.4 2 180.0    # 
+    dihedral_coeff @dihedral:X-p2-ss-X fourier 1 1.4 2 180.0    # 
+    dihedral_coeff @dihedral:X-pe-ss-X fourier 1 1.4 2 180.0    # 
+    dihedral_coeff @dihedral:X-pf-ss-X fourier 1 1.4 2 180.0    # 
+    dihedral_coeff @dihedral:X-p2-s4-X fourier 1 6.65 2 180.0    # estimated !!!
+    dihedral_coeff @dihedral:X-pe-sx-X fourier 1 1.5 2 0.0    # 
+    dihedral_coeff @dihedral:X-pf-sx-X fourier 1 1.5 2 0.0    # 
+    dihedral_coeff @dihedral:X-p2-s6-X fourier 1 6.66666666667 2 180.0    # estimated !!!
+    dihedral_coeff @dihedral:X-pe-sy-X fourier 1 0.4 3 180.0    # 
+    dihedral_coeff @dihedral:X-pf-sy-X fourier 1 0.4 3 180.0    # 
+    dihedral_coeff @dihedral:X-p3-p3-X fourier 1 0.5 3 0.0    # 
+    dihedral_coeff @dihedral:X-p3-p4-X fourier 1 0.9 1 0.0    # 
+    dihedral_coeff @dihedral:X-p3-px-X fourier 1 0.9 1 0.0    # 
+    dihedral_coeff @dihedral:X-p3-p5-X fourier 1 1.83333333333 2 180.0    # 
+    dihedral_coeff @dihedral:X-p3-py-X fourier 1 1.83333333333 2 180.0    # 
+    dihedral_coeff @dihedral:X-p3-sh-X fourier 1 4.6 2 0.0    # 
+    dihedral_coeff @dihedral:X-p3-ss-X fourier 1 1.15 3 0.0    # 
+    dihedral_coeff @dihedral:X-p3-s4-X fourier 1 3.85 2 0.0    # 
+    dihedral_coeff @dihedral:X-p3-sx-X fourier 1 3.85 2 0.0    # 
+    dihedral_coeff @dihedral:X-p3-s6-X fourier 1 0.266666666667 3 0.0    # 
+    dihedral_coeff @dihedral:X-p3-sy-X fourier 1 0.266666666667 3 0.0    # 
+    dihedral_coeff @dihedral:X-p4-p4-X fourier 1 6.65 2 180.0    # estimated !!!
+    dihedral_coeff @dihedral:X-px-px-X fourier 1 1.45 2 180.0    # 
+    dihedral_coeff @dihedral:X-p4-p5-X fourier 1 6.65 2 180.0    # estimated !!!
+    dihedral_coeff @dihedral:X-px-py-X fourier 1 0.316666666667 2 180.0    # 
+    dihedral_coeff @dihedral:X-p4-s4-X fourier 1 6.65 2 180.0    # estimated !!!
+    dihedral_coeff @dihedral:X-px-sx-X fourier 1 0.85 1 0.0    # 
+    dihedral_coeff @dihedral:X-p4-s6-X fourier 1 6.65 2 180.0    # estimated !!!
+    dihedral_coeff @dihedral:X-px-sy-X fourier 1 0.116666666667 3 0.0    # 
+    dihedral_coeff @dihedral:X-p4-sh-X fourier 1 0.25 1 180.0    # 
+    dihedral_coeff @dihedral:X-px-sh-X fourier 1 0.25 1 180.0    # 
+    dihedral_coeff @dihedral:X-p4-ss-X fourier 1 0.6 2 180.0    # 
+    dihedral_coeff @dihedral:X-px-ss-X fourier 1 0.6 2 180.0    # 
+    dihedral_coeff @dihedral:X-p5-p5-X fourier 1 6.66666666667 2 180.0    # estimated !!!
+    dihedral_coeff @dihedral:X-py-py-X fourier 1 0.6 2 0.0    # 
+    dihedral_coeff @dihedral:X-p5-sh-X fourier 1 0.3 3 0.0    # 
+    dihedral_coeff @dihedral:X-py-sh-X fourier 1 0.3 3 0.0    # 
+    dihedral_coeff @dihedral:X-p5-ss-X fourier 1 3.8 2 180.0    # 
+    dihedral_coeff @dihedral:X-py-ss-X fourier 1 3.8 2 180.0    # 
+    dihedral_coeff @dihedral:X-p5-s4-X fourier 1 6.66666666667 2 180.0    # estimated !!!
+    dihedral_coeff @dihedral:X-py-sx-X fourier 1 0.266666666667 3 0.0    # 
+    dihedral_coeff @dihedral:X-p5-s6-X fourier 1 6.66666666667 2 180.0    # estimated !!!
+    dihedral_coeff @dihedral:X-py-sy-X fourier 1 0.277777777778 3 0.0    # 
+    dihedral_coeff @dihedral:X-sh-sh-X fourier 1 5.6 3 0.0    # 
+    dihedral_coeff @dihedral:X-sh-ss-X fourier 1 5.3 3 0.0    # 
+    dihedral_coeff @dihedral:X-sh-s4-X fourier 1 0.7 3 0.0    # 
+    dihedral_coeff @dihedral:X-sh-sx-X fourier 1 0.7 3 0.0    # 
+    dihedral_coeff @dihedral:X-sh-s6-X fourier 1 4.66666666667 2 180.0    # 
+    dihedral_coeff @dihedral:X-sh-sy-X fourier 1 4.66666666667 2 180.0    # 
+    dihedral_coeff @dihedral:X-ss-ss-X fourier 1 0.0 3 0.0    # 
+    dihedral_coeff @dihedral:X-ss-s4-X fourier 1 0.3 3 0.0    # 
+    dihedral_coeff @dihedral:X-ss-sx-X fourier 1 0.3 3 0.0    # 
+    dihedral_coeff @dihedral:X-ss-s6-X fourier 1 3.06666666667 2 180.0    # 
+    dihedral_coeff @dihedral:X-ss-sy-X fourier 1 3.06666666667 2 180.0    # 
+    dihedral_coeff @dihedral:X-s4-s4-X fourier 1 6.65 2 180.0    # estimated !!!
+    dihedral_coeff @dihedral:X-sx-sx-X fourier 1 0.625 3 0.0    # 
+    dihedral_coeff @dihedral:X-s4-s6-X fourier 1 6.66666666667 2 180.0    # estimated !!!
+    dihedral_coeff @dihedral:X-sx-sy-X fourier 1 4.33333333333 2 180.0    # 
+    dihedral_coeff @dihedral:X-s6-s6-X fourier 1 6.66666666667 2 180.0    # estimated !!!
+    dihedral_coeff @dihedral:X-sy-sy-X fourier 1 0.155555555556 2 180.0    # 
+    dihedral_coeff @dihedral:X-cf-pe-X fourier 1 6.65 2 180.0    # NEW
+    dihedral_coeff @dihedral:X-nd-os-X fourier 1 4.8 2 180.0    # NEW
+    dihedral_coeff @dihedral:X-nd-ss-X fourier 1 4.8 2 180.0    # NEW
+    dihedral_coeff @dihedral:X-nf-pe-X fourier 1 5.4 2 180.0    # NEW
+    dihedral_coeff @dihedral:c3-c-sh-hs fourier 2 2.25 2 180.0 1.3 1 180.0    # 
+    dihedral_coeff @dihedral:c2-c2-ss-c3 fourier 2 1.1 2 180.0 0.7 3 180.0    # 
+    dihedral_coeff @dihedral:c2-c2-n-c fourier 2 0.65 2 180.0 1.2 1 180.0    # 
+    dihedral_coeff @dihedral:c-n-p2-c2 fourier 2 1.0 2 180.0 1.9 1 180.0    # 
+    dihedral_coeff @dihedral:n-c3-c-n fourier 2 1.7 1 180.0 2.0 2 180.0    # 
+    dihedral_coeff @dihedral:c-n-c3-c fourier 2 0.85 2 180.0 0.8 1 0.0    # 
+    dihedral_coeff @dihedral:c3-c3-n-c fourier 3 0.5 4 180.0 0.15 3 180.0 0.53 1 0.0    # phi,psi,parm94
+    dihedral_coeff @dihedral:c3-c3-c-n fourier 2 0.1 4 0.0 0.07 2 0.0    # phi,psi,parm94
+    dihedral_coeff @dihedral:c2-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0    # 
+    dihedral_coeff @dihedral:c2-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0    # 
+    dihedral_coeff @dihedral:ce-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0    # 
+    dihedral_coeff @dihedral:ce-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0    # 
+    dihedral_coeff @dihedral:cf-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0    # 
+    dihedral_coeff @dihedral:cf-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0    # 
+    dihedral_coeff @dihedral:hn-n-c-o fourier 2 2.5 2 180.0 2.0 1 0.0    # JCC,7,(1986),230
+    dihedral_coeff @dihedral:c3-ss-ss-c3 fourier 2 3.5 2 0.0 0.6 3 0.0    # JCC,7,(1986),230
+    dihedral_coeff @dihedral:c3-n3-nh-ca fourier 2 1.9 2 0.0 1.9 3 0.0    # 
+    dihedral_coeff @dihedral:c3-n3-p5-o fourier 2 3.0 2 180.0 2.3 3 0.0    # 
+    dihedral_coeff @dihedral:ca-nh-oh-ho fourier 2 1.2 1 0.0 1.5 2 0.0    # 
+    dihedral_coeff @dihedral:oh-p5-os-c3 fourier 2 0.25 3 0.0 1.2 2 0.0    # JCC,7,(1986),230
+    dihedral_coeff @dihedral:os-p5-os-c3 fourier 2 0.25 3 0.0 1.2 2 0.0    # JCC,7,(1986),230
+    dihedral_coeff @dihedral:h1-c3-c-o fourier 2 0.8 1 0.0 0.08 3 180.0    # Junmei et al, 1999
+    dihedral_coeff @dihedral:hc-c3-c-o fourier 2 0.8 1 0.0 0.08 3 180.0    # Junmei et al, 1999
+    dihedral_coeff @dihedral:hc-c3-c3-hc fourier 1 0.15 3 0.0    # Junmei et al, 1999
+    dihedral_coeff @dihedral:hc-c3-c3-c3 fourier 1 0.16 3 0.0    # Junmei et al, 1999
+    dihedral_coeff @dihedral:hc-c3-c2-c2 fourier 2 0.38 3 180.0 1.15 1 0.0    # Junmei et al, 1999
+    dihedral_coeff @dihedral:ho-oh-c3-c3 fourier 2 0.16 3 0.0 0.25 1 0.0    # Junmei et al, 1999
+    dihedral_coeff @dihedral:ho-oh-c-o fourier 2 2.3 2 180.0 1.9 1 0.0    # Junmei et al, 1999
+    dihedral_coeff @dihedral:c2-c2-c-o fourier 2 2.175 2 180.0 0.3 3 0.0    # Junmei et al, 1999
+    dihedral_coeff @dihedral:c3-c2-c2-c3 fourier 2 6.65 2 180.0 1.9 1 180.0    # Junmei et al, 1999
+    dihedral_coeff @dihedral:c3-c3-c3-c3 fourier 3 0.18 3 0.0 0.25 2 180.0 0.2 1 180.0    # Junmei et al, 1999
+    dihedral_coeff @dihedral:c3-c3-n3-c3 fourier 2 0.3 3 0.0 0.48 2 180.0    # Junmei et al, 1999
+    dihedral_coeff @dihedral:c3-c3-os-c3 fourier 2 0.383 3 0.0 0.1 2 180.0    # 
+    dihedral_coeff @dihedral:c3-c3-os-c fourier 2 0.383 3 0.0 0.8 1 180.0    # Junmei et al, 1999
+    dihedral_coeff @dihedral:c3-os-c3-os fourier 3 0.1 3 0.0 0.85 2 180.0 1.35 1 180.0    # Junmei et al, 1999
+    dihedral_coeff @dihedral:c3-os-c3-na fourier 2 0.383 3 0.0 0.65 2 0.0    # parm98.dat, TC,PC,PAK
+    dihedral_coeff @dihedral:o-c-os-c3 fourier 2 2.7 2 180.0 1.4 1 180.0    # Junmei et al, 1999
+    dihedral_coeff @dihedral:os-c3-na-c2 fourier 2 0.0 2 0.0 2.5 1 0.0    # parm98, TC,PC,PAK
+    dihedral_coeff @dihedral:os-c3-c3-os fourier 2 0.144 3 0.0 1.175 2 0.0    # parm98, TC,PC,PAK
+    dihedral_coeff @dihedral:os-c3-c3-oh fourier 2 0.144 3 0.0 1.175 2 0.0    # parm98, TC,PC,PAK
+    dihedral_coeff @dihedral:oh-c3-c3-oh fourier 2 0.144 3 0.0 1.175 2 0.0    # parm98, TC,PC,PAK
+    dihedral_coeff @dihedral:f-c3-c3-f fourier 2 0.0 3 0.0 1.2 1 180.0    # Junmei et al, 1999
+    dihedral_coeff @dihedral:cl-c3-c3-cl fourier 2 0.0 3 0.0 0.45 1 180.0    # Junmei et al, 1999
+    dihedral_coeff @dihedral:br-c3-c3-br fourier 2 0.0 3 0.0 0.0 1 180.0    # Junmei et al, 1999
+    dihedral_coeff @dihedral:h1-c3-c3-os fourier 2 0.0 3 0.0 0.25 1 0.0    # Junmei et al, 1999
+    dihedral_coeff @dihedral:h1-c3-c3-oh fourier 2 0.0 3 0.0 0.25 1 0.0    # Junmei et al, 1999
+    dihedral_coeff @dihedral:h1-c3-c3-f fourier 2 0.0 3 0.0 0.19 1 0.0    # Junmei et al, 1999
+    dihedral_coeff @dihedral:h1-c3-c3-cl fourier 2 0.0 3 0.0 0.25 1 0.0    # Junmei et al, 1999
+    dihedral_coeff @dihedral:h1-c3-c3-br fourier 2 0.0 3 0.0 0.55 1 0.0    # Junmei et al, 1999
+    dihedral_coeff @dihedral:hc-c3-c3-os fourier 2 0.0 3 0.0 0.25 1 0.0    # Junmei et al, 1999
+    dihedral_coeff @dihedral:hc-c3-c3-oh fourier 2 0.0 3 0.0 0.25 1 0.0    # Junmei et al, 1999
+    dihedral_coeff @dihedral:hc-c3-c3-f fourier 2 0.0 3 0.0 0.19 1 0.0    # Junmei et al, 1999
+    dihedral_coeff @dihedral:hc-c3-c3-cl fourier 2 0.0 3 0.0 0.25 1 0.0    # Junmei et al, 1999
+    dihedral_coeff @dihedral:hc-c3-c3-br fourier 2 0.0 3 0.0 0.55 1 0.0    # Junmei et al, 1999
+  } # (end of dihedral_coeffs)
+
+  write_once("Data Dihedrals By Type") {
+    @dihedral:X-c-c-X @atom:* @atom:c @atom:c @atom:*
+    @dihedral:X-c-c1-X @atom:* @atom:c @atom:c1 @atom:*
+    @dihedral:X-c-cg-X @atom:* @atom:c @atom:cg @atom:*
+    @dihedral:X-c-ch-X @atom:* @atom:c @atom:ch @atom:*
+    @dihedral:X-c-c2-X @atom:* @atom:c @atom:c2 @atom:*
+    @dihedral:X-c-cu-X @atom:* @atom:c @atom:cu @atom:*
+    @dihedral:X-c-cv-X @atom:* @atom:c @atom:cv @atom:*
+    @dihedral:X-c-ce-X @atom:* @atom:c @atom:ce @atom:*
+    @dihedral:X-c-cf-X @atom:* @atom:c @atom:cf @atom:*
+    @dihedral:X-c-c3-X @atom:* @atom:c @atom:c3 @atom:*
+    @dihedral:X-c-cx-X @atom:* @atom:c @atom:cx @atom:*
+    @dihedral:X-c-cy-X @atom:* @atom:c @atom:cy @atom:*
+    @dihedral:X-c-ca-X @atom:* @atom:c @atom:ca @atom:*
+    @dihedral:X-c-cc-X @atom:* @atom:c @atom:cc @atom:*
+    @dihedral:X-c-cd-X @atom:* @atom:c @atom:cd @atom:*
+    @dihedral:X-c-n-X @atom:* @atom:c @atom:n @atom:*
+    @dihedral:X-c-n2-X @atom:* @atom:c @atom:n2 @atom:*
+    @dihedral:X-c-nc-X @atom:* @atom:c @atom:nc @atom:*
+    @dihedral:X-c-nd-X @atom:* @atom:c @atom:nd @atom:*
+    @dihedral:X-c-ne-X @atom:* @atom:c @atom:ne @atom:*
+    @dihedral:X-c-nf-X @atom:* @atom:c @atom:nf @atom:*
+    @dihedral:X-c-na-X @atom:* @atom:c @atom:na @atom:*
+    @dihedral:X-c-na-X @atom:* @atom:c @atom:na @atom:*
+    @dihedral:X-c-no-X @atom:* @atom:c @atom:no @atom:*
+    @dihedral:X-c-oh-X @atom:* @atom:c @atom:oh @atom:*
+    @dihedral:X-c-os-X @atom:* @atom:c @atom:os @atom:*
+    @dihedral:X-c-p2-X @atom:* @atom:c @atom:p2 @atom:*
+    @dihedral:X-c-pc-X @atom:* @atom:c @atom:pc @atom:*
+    @dihedral:X-c-pd-X @atom:* @atom:c @atom:pd @atom:*
+    @dihedral:X-c-pe-X @atom:* @atom:c @atom:pe @atom:*
+    @dihedral:X-c-pf-X @atom:* @atom:c @atom:pf @atom:*
+    @dihedral:X-c-p3-X @atom:* @atom:c @atom:p3 @atom:*
+    @dihedral:X-c-p4-X @atom:* @atom:c @atom:p4 @atom:*
+    @dihedral:X-c-px-X @atom:* @atom:c @atom:px @atom:*
+    @dihedral:X-c-p5-X @atom:* @atom:c @atom:p5 @atom:*
+    @dihedral:X-c-py-X @atom:* @atom:c @atom:py @atom:*
+    @dihedral:X-c-sh-X @atom:* @atom:c @atom:sh @atom:*
+    @dihedral:X-c-ss-X @atom:* @atom:c @atom:ss @atom:*
+    @dihedral:X-c-s4-X @atom:* @atom:c @atom:s4 @atom:*
+    @dihedral:X-c-sx-X @atom:* @atom:c @atom:sx @atom:*
+    @dihedral:X-c-s6-X @atom:* @atom:c @atom:s6 @atom:*
+    @dihedral:X-c-sy-X @atom:* @atom:c @atom:sy @atom:*
+    @dihedral:X-c1-c1-X @atom:* @atom:c1 @atom:c1 @atom:*
+    @dihedral:X-c1-cg-X @atom:* @atom:c1 @atom:cg @atom:*
+    @dihedral:X-c1-ch-X @atom:* @atom:c1 @atom:ch @atom:*
+    @dihedral:X-cg-cg-X @atom:* @atom:cg @atom:cg @atom:*
+    @dihedral:X-ch-ch-X @atom:* @atom:ch @atom:ch @atom:*
+    @dihedral:X-cg-ch-X @atom:* @atom:cg @atom:ch @atom:*
+    @dihedral:X-c1-c2-X @atom:* @atom:c1 @atom:c2 @atom:*
+    @dihedral:X-c1-c3-X @atom:* @atom:c1 @atom:c3 @atom:*
+    @dihedral:X-c1-ca-X @atom:* @atom:c1 @atom:ca @atom:*
+    @dihedral:X-c1-cc-X @atom:* @atom:c1 @atom:cc @atom:*
+    @dihedral:X-c1-cd-X @atom:* @atom:c1 @atom:cd @atom:*
+    @dihedral:X-c1-ce-X @atom:* @atom:c1 @atom:ce @atom:*
+    @dihedral:X-c1-cf-X @atom:* @atom:c1 @atom:cf @atom:*
+    @dihedral:X-c1-cu-X @atom:* @atom:c1 @atom:cu @atom:*
+    @dihedral:X-c1-cv-X @atom:* @atom:c1 @atom:cv @atom:*
+    @dihedral:X-c1-cx-X @atom:* @atom:c1 @atom:cx @atom:*
+    @dihedral:X-c1-cy-X @atom:* @atom:c1 @atom:cy @atom:*
+    @dihedral:X-c1-n-X @atom:* @atom:c1 @atom:n @atom:*
+    @dihedral:X-c1-n2-X @atom:* @atom:c1 @atom:n2 @atom:*
+    @dihedral:X-c1-n3-X @atom:* @atom:c1 @atom:n3 @atom:*
+    @dihedral:X-c1-n4-X @atom:* @atom:c1 @atom:n4 @atom:*
+    @dihedral:X-c1-na-X @atom:* @atom:c1 @atom:na @atom:*
+    @dihedral:X-c1-nb-X @atom:* @atom:c1 @atom:nb @atom:*
+    @dihedral:X-c1-nc-X @atom:* @atom:c1 @atom:nc @atom:*
+    @dihedral:X-c1-nd-X @atom:* @atom:c1 @atom:nd @atom:*
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+    @dihedral:X-sx-sx-X @atom:* @atom:sx @atom:sx @atom:*
+    @dihedral:X-s4-s6-X @atom:* @atom:s4 @atom:s6 @atom:*
+    @dihedral:X-sx-sy-X @atom:* @atom:sx @atom:sy @atom:*
+    @dihedral:X-s6-s6-X @atom:* @atom:s6 @atom:s6 @atom:*
+    @dihedral:X-sy-sy-X @atom:* @atom:sy @atom:sy @atom:*
+    @dihedral:X-cf-pe-X @atom:* @atom:cf @atom:pe @atom:*
+    @dihedral:X-nd-os-X @atom:* @atom:nd @atom:os @atom:*
+    @dihedral:X-nd-ss-X @atom:* @atom:nd @atom:ss @atom:*
+    @dihedral:X-nf-pe-X @atom:* @atom:nf @atom:pe @atom:*
+    @dihedral:c3-c-sh-hs @atom:c3 @atom:c @atom:sh @atom:hs
+    @dihedral:c3-c-sh-hs @atom:c3 @atom:c @atom:sh @atom:hs
+    @dihedral:c2-c2-ss-c3 @atom:c2 @atom:c2 @atom:ss @atom:c3
+    @dihedral:c2-c2-ss-c3 @atom:c2 @atom:c2 @atom:ss @atom:c3
+    @dihedral:c2-c2-n-c @atom:c2 @atom:c2 @atom:n @atom:c
+    @dihedral:c2-c2-n-c @atom:c2 @atom:c2 @atom:n @atom:c
+    @dihedral:c-n-p2-c2 @atom:c @atom:n @atom:p2 @atom:c2
+    @dihedral:c-n-p2-c2 @atom:c @atom:n @atom:p2 @atom:c2
+    @dihedral:n-c3-c-n @atom:n @atom:c3 @atom:c @atom:n
+    @dihedral:n-c3-c-n @atom:n @atom:c3 @atom:c @atom:n
+    @dihedral:c-n-c3-c @atom:c @atom:n @atom:c3 @atom:c
+    @dihedral:c-n-c3-c @atom:c @atom:n @atom:c3 @atom:c
+    @dihedral:c3-c3-n-c @atom:c3 @atom:c3 @atom:n @atom:c
+    @dihedral:c3-c3-n-c @atom:c3 @atom:c3 @atom:n @atom:c
+    @dihedral:c3-c3-n-c @atom:c3 @atom:c3 @atom:n @atom:c
+    @dihedral:c3-c3-c-n @atom:c3 @atom:c3 @atom:c @atom:n
+    @dihedral:c3-c3-c-n @atom:c3 @atom:c3 @atom:c @atom:n
+    @dihedral:c2-ne-p5-o @atom:c2 @atom:ne @atom:p5 @atom:o
+    @dihedral:c2-ne-p5-o @atom:c2 @atom:ne @atom:p5 @atom:o
+    @dihedral:c2-nf-p5-o @atom:c2 @atom:nf @atom:p5 @atom:o
+    @dihedral:c2-nf-p5-o @atom:c2 @atom:nf @atom:p5 @atom:o
+    @dihedral:ce-ne-p5-o @atom:ce @atom:ne @atom:p5 @atom:o
+    @dihedral:ce-ne-p5-o @atom:ce @atom:ne @atom:p5 @atom:o
+    @dihedral:ce-nf-p5-o @atom:ce @atom:nf @atom:p5 @atom:o
+    @dihedral:ce-nf-p5-o @atom:ce @atom:nf @atom:p5 @atom:o
+    @dihedral:cf-ne-p5-o @atom:cf @atom:ne @atom:p5 @atom:o
+    @dihedral:cf-ne-p5-o @atom:cf @atom:ne @atom:p5 @atom:o
+    @dihedral:cf-nf-p5-o @atom:cf @atom:nf @atom:p5 @atom:o
+    @dihedral:cf-nf-p5-o @atom:cf @atom:nf @atom:p5 @atom:o
+    @dihedral:hn-n-c-o @atom:hn @atom:n @atom:c @atom:o
+    @dihedral:hn-n-c-o @atom:hn @atom:n @atom:c @atom:o
+    @dihedral:c3-ss-ss-c3 @atom:c3 @atom:ss @atom:ss @atom:c3
+    @dihedral:c3-ss-ss-c3 @atom:c3 @atom:ss @atom:ss @atom:c3
+    @dihedral:c3-n3-nh-ca @atom:c3 @atom:n3 @atom:nh @atom:ca
+    @dihedral:c3-n3-nh-ca @atom:c3 @atom:n3 @atom:nh @atom:ca
+    @dihedral:c3-n3-p5-o @atom:c3 @atom:n3 @atom:p5 @atom:o
+    @dihedral:c3-n3-p5-o @atom:c3 @atom:n3 @atom:p5 @atom:o
+    @dihedral:ca-nh-oh-ho @atom:ca @atom:nh @atom:oh @atom:ho
+    @dihedral:ca-nh-oh-ho @atom:ca @atom:nh @atom:oh @atom:ho
+    @dihedral:oh-p5-os-c3 @atom:oh @atom:p5 @atom:os @atom:c3
+    @dihedral:oh-p5-os-c3 @atom:oh @atom:p5 @atom:os @atom:c3
+    @dihedral:os-p5-os-c3 @atom:os @atom:p5 @atom:os @atom:c3
+    @dihedral:os-p5-os-c3 @atom:os @atom:p5 @atom:os @atom:c3
+    @dihedral:h1-c3-c-o @atom:h1 @atom:c3 @atom:c @atom:o
+    @dihedral:h1-c3-c-o @atom:h1 @atom:c3 @atom:c @atom:o
+    @dihedral:hc-c3-c-o @atom:hc @atom:c3 @atom:c @atom:o
+    @dihedral:hc-c3-c-o @atom:hc @atom:c3 @atom:c @atom:o
+    @dihedral:hc-c3-c3-hc @atom:hc @atom:c3 @atom:c3 @atom:hc
+    @dihedral:hc-c3-c3-c3 @atom:hc @atom:c3 @atom:c3 @atom:c3
+    @dihedral:hc-c3-c2-c2 @atom:hc @atom:c3 @atom:c2 @atom:c2
+    @dihedral:hc-c3-c2-c2 @atom:hc @atom:c3 @atom:c2 @atom:c2
+    @dihedral:ho-oh-c3-c3 @atom:ho @atom:oh @atom:c3 @atom:c3
+    @dihedral:ho-oh-c3-c3 @atom:ho @atom:oh @atom:c3 @atom:c3
+    @dihedral:ho-oh-c-o @atom:ho @atom:oh @atom:c @atom:o
+    @dihedral:ho-oh-c-o @atom:ho @atom:oh @atom:c @atom:o
+    @dihedral:c2-c2-c-o @atom:c2 @atom:c2 @atom:c @atom:o
+    @dihedral:c2-c2-c-o @atom:c2 @atom:c2 @atom:c @atom:o
+    @dihedral:c3-c2-c2-c3 @atom:c3 @atom:c2 @atom:c2 @atom:c3
+    @dihedral:c3-c2-c2-c3 @atom:c3 @atom:c2 @atom:c2 @atom:c3
+    @dihedral:c3-c3-c3-c3 @atom:c3 @atom:c3 @atom:c3 @atom:c3
+    @dihedral:c3-c3-c3-c3 @atom:c3 @atom:c3 @atom:c3 @atom:c3
+    @dihedral:c3-c3-c3-c3 @atom:c3 @atom:c3 @atom:c3 @atom:c3
+    @dihedral:c3-c3-n3-c3 @atom:c3 @atom:c3 @atom:n3 @atom:c3
+    @dihedral:c3-c3-n3-c3 @atom:c3 @atom:c3 @atom:n3 @atom:c3
+    @dihedral:c3-c3-os-c3 @atom:c3 @atom:c3 @atom:os @atom:c3
+    @dihedral:c3-c3-os-c3 @atom:c3 @atom:c3 @atom:os @atom:c3
+    @dihedral:c3-c3-os-c @atom:c3 @atom:c3 @atom:os @atom:c
+    @dihedral:c3-c3-os-c @atom:c3 @atom:c3 @atom:os @atom:c
+    @dihedral:c3-os-c3-os @atom:c3 @atom:os @atom:c3 @atom:os
+    @dihedral:c3-os-c3-os @atom:c3 @atom:os @atom:c3 @atom:os
+    @dihedral:c3-os-c3-os @atom:c3 @atom:os @atom:c3 @atom:os
+    @dihedral:c3-os-c3-na @atom:c3 @atom:os @atom:c3 @atom:na
+    @dihedral:c3-os-c3-na @atom:c3 @atom:os @atom:c3 @atom:na
+    @dihedral:o-c-os-c3 @atom:o @atom:c @atom:os @atom:c3
+    @dihedral:o-c-os-c3 @atom:o @atom:c @atom:os @atom:c3
+    @dihedral:os-c3-na-c2 @atom:os @atom:c3 @atom:na @atom:c2
+    @dihedral:os-c3-na-c2 @atom:os @atom:c3 @atom:na @atom:c2
+    @dihedral:os-c3-c3-os @atom:os @atom:c3 @atom:c3 @atom:os
+    @dihedral:os-c3-c3-os @atom:os @atom:c3 @atom:c3 @atom:os
+    @dihedral:os-c3-c3-oh @atom:os @atom:c3 @atom:c3 @atom:oh
+    @dihedral:os-c3-c3-oh @atom:os @atom:c3 @atom:c3 @atom:oh
+    @dihedral:oh-c3-c3-oh @atom:oh @atom:c3 @atom:c3 @atom:oh
+    @dihedral:oh-c3-c3-oh @atom:oh @atom:c3 @atom:c3 @atom:oh
+    @dihedral:f-c3-c3-f @atom:f @atom:c3 @atom:c3 @atom:f
+    @dihedral:f-c3-c3-f @atom:f @atom:c3 @atom:c3 @atom:f
+    @dihedral:cl-c3-c3-cl @atom:cl @atom:c3 @atom:c3 @atom:cl
+    @dihedral:cl-c3-c3-cl @atom:cl @atom:c3 @atom:c3 @atom:cl
+    @dihedral:br-c3-c3-br @atom:br @atom:c3 @atom:c3 @atom:br
+    @dihedral:br-c3-c3-br @atom:br @atom:c3 @atom:c3 @atom:br
+    @dihedral:h1-c3-c3-os @atom:h1 @atom:c3 @atom:c3 @atom:os
+    @dihedral:h1-c3-c3-os @atom:h1 @atom:c3 @atom:c3 @atom:os
+    @dihedral:h1-c3-c3-oh @atom:h1 @atom:c3 @atom:c3 @atom:oh
+    @dihedral:h1-c3-c3-oh @atom:h1 @atom:c3 @atom:c3 @atom:oh
+    @dihedral:h1-c3-c3-f @atom:h1 @atom:c3 @atom:c3 @atom:f
+    @dihedral:h1-c3-c3-f @atom:h1 @atom:c3 @atom:c3 @atom:f
+    @dihedral:h1-c3-c3-cl @atom:h1 @atom:c3 @atom:c3 @atom:cl
+    @dihedral:h1-c3-c3-cl @atom:h1 @atom:c3 @atom:c3 @atom:cl
+    @dihedral:h1-c3-c3-br @atom:h1 @atom:c3 @atom:c3 @atom:br
+    @dihedral:h1-c3-c3-br @atom:h1 @atom:c3 @atom:c3 @atom:br
+    @dihedral:hc-c3-c3-os @atom:hc @atom:c3 @atom:c3 @atom:os
+    @dihedral:hc-c3-c3-os @atom:hc @atom:c3 @atom:c3 @atom:os
+    @dihedral:hc-c3-c3-oh @atom:hc @atom:c3 @atom:c3 @atom:oh
+    @dihedral:hc-c3-c3-oh @atom:hc @atom:c3 @atom:c3 @atom:oh
+    @dihedral:hc-c3-c3-f @atom:hc @atom:c3 @atom:c3 @atom:f
+    @dihedral:hc-c3-c3-f @atom:hc @atom:c3 @atom:c3 @atom:f
+    @dihedral:hc-c3-c3-cl @atom:hc @atom:c3 @atom:c3 @atom:cl
+    @dihedral:hc-c3-c3-cl @atom:hc @atom:c3 @atom:c3 @atom:cl
+    @dihedral:hc-c3-c3-br @atom:hc @atom:c3 @atom:c3 @atom:br
+    @dihedral:hc-c3-c3-br @atom:hc @atom:c3 @atom:c3 @atom:br
+  } # (end of Dihedrals By Type)
+
+  write_once("In Settings") {
+    improper_coeff @improper:X-o-c-o cvff 1.1 -1 2   # JCC,7,(1986),230
+    improper_coeff @improper:X-X-c-o cvff 10.5 -1 2   # JCC,7,(1986),230
+    improper_coeff @improper:X-X-ca-ha cvff 1.1 -1 2   # bsd.on C6H6 nmodes
+    improper_coeff @improper:X-X-n-hn cvff 1.1 -1 2   # JCC,7,(1986),230
+    improper_coeff @improper:X-X-n2-hn cvff 1.1 -1 2   # JCC,7,(1986),230
+    improper_coeff @improper:X-X-na-hn cvff 1.1 -1 2   # JCC,7,(1986),230
+    improper_coeff @improper:X-c3-n-c3 cvff 1.1 -1 2   # JCC,7,(1986),230
+    improper_coeff @improper:X-n2-ca-n2 cvff 10.5 -1 2   # JCC,7,(1986),230
+    improper_coeff @improper:c-c2-c2-c3 cvff 1.1 -1 2   # dac guess, 9/94
+    improper_coeff @improper:c-ca-ca-c3 cvff 1.1 -1 2   # dac guess, 9/94
+    improper_coeff @improper:c-c3-n-hn cvff 1.1 -1 2   # Junmei et al.1999
+    improper_coeff @improper:c-c3-n-o cvff 1.1 -1 2   # Junmei et al.1999
+    improper_coeff @improper:c2-c2-na-c3 cvff 1.1 -1 2   # 
+    improper_coeff @improper:c2-c-c2-c3 cvff 1.1 -1 2   # 
+    improper_coeff @improper:c2-c3-c2-hc cvff 1.1 -1 2   # Junmei et al.1999
+    improper_coeff @improper:c2-c3-ca-hc cvff 1.1 -1 2   # Junmei et al.1999
+    improper_coeff @improper:c2-hc-c-o cvff 1.1 -1 2   # Junmei et al.1999
+    improper_coeff @improper:c3-o-c-oh cvff 1.1 -1 2   # 
+    improper_coeff @improper:c3-c2-c2-n2 cvff 1.1 -1 2   # 
+    improper_coeff @improper:c3-c2-c2-na cvff 1.1 -1 2   # 
+    improper_coeff @improper:c3-ca-ca-n2 cvff 1.1 -1 2   # 
+    improper_coeff @improper:c3-ca-ca-na cvff 1.1 -1 2   # 
+    improper_coeff @improper:ca-ca-ca-c2 cvff 1.1 -1 2   # 
+    improper_coeff @improper:ca-ca-ca-c3 cvff 1.1 -1 2   # 
+    improper_coeff @improper:ca-ca-ca-f cvff 1.1 -1 2   # Junmei et al.1999
+    improper_coeff @improper:ca-ca-ca-cl cvff 1.1 -1 2   # Junmei et al.1999
+    improper_coeff @improper:ca-ca-ca-br cvff 1.1 -1 2   # Junmei et al.1999
+    improper_coeff @improper:ca-ca-ca-i cvff 1.1 -1 2   # Junmei et al.1999
+    improper_coeff @improper:ca-ca-c-oh cvff 1.1 -1 2   # (not used in tyr!)
+    improper_coeff @improper:ca-ca-na-c3 cvff 1.1 -1 2   # 
+    improper_coeff @improper:ca-c-ca-c3 cvff 1.1 -1 2   # 
+    improper_coeff @improper:ca-hc-c-o cvff 1.1 -1 2   # Junmei et al.1999
+    improper_coeff @improper:ca-n2-ca-n2 cvff 1.1 -1 2   # dac, 10/94
+    improper_coeff @improper:hc-o-c-oh cvff 1.1 -1 2   # Junmei et al.1999
+    improper_coeff @improper:hc-o-c-os cvff 1.1 -1 2   # 
+    improper_coeff @improper:n2-c2-ca-n2 cvff 1.1 -1 2   # dac guess, 9/94
+    improper_coeff @improper:n2-ca-ca-n2 cvff 1.1 -1 2   # dac guess, 9/94
+    improper_coeff @improper:na-n2-ca-n2 cvff 1.1 -1 2   # dac, 10/94
+  } # (end of improper_coeffs)
+
+  write_once("Data Impropers By Type (gaff_imp.py)") {
+    @improper:X-o-c-o @atom:* @atom:o @atom:c @atom:o
+    @improper:X-X-c-o @atom:* @atom:* @atom:c @atom:o
+    @improper:X-X-ca-ha @atom:* @atom:* @atom:ca @atom:ha
+    @improper:X-X-n-hn @atom:* @atom:* @atom:n @atom:hn
+    @improper:X-X-n2-hn @atom:* @atom:* @atom:n2 @atom:hn
+    @improper:X-X-na-hn @atom:* @atom:* @atom:na @atom:hn
+    @improper:X-c3-n-c3 @atom:* @atom:c3 @atom:n @atom:c3
+    @improper:X-n2-ca-n2 @atom:* @atom:n2 @atom:ca @atom:n2
+    @improper:c-c2-c2-c3 @atom:c @atom:c2 @atom:c2 @atom:c3
+    @improper:c-ca-ca-c3 @atom:c @atom:ca @atom:ca @atom:c3
+    @improper:c-c3-n-hn @atom:c @atom:c3 @atom:n @atom:hn
+    @improper:c-c3-n-o @atom:c @atom:c3 @atom:n @atom:o
+    @improper:c2-c2-na-c3 @atom:c2 @atom:c2 @atom:na @atom:c3
+    @improper:c2-c-c2-c3 @atom:c2 @atom:c @atom:c2 @atom:c3
+    @improper:c2-c3-c2-hc @atom:c2 @atom:c3 @atom:c2 @atom:hc
+    @improper:c2-c3-ca-hc @atom:c2 @atom:c3 @atom:ca @atom:hc
+    @improper:c2-hc-c-o @atom:c2 @atom:hc @atom:c @atom:o
+    @improper:c3-o-c-oh @atom:c3 @atom:o @atom:c @atom:oh
+    @improper:c3-c2-c2-n2 @atom:c3 @atom:c2 @atom:c2 @atom:n2
+    @improper:c3-c2-c2-na @atom:c3 @atom:c2 @atom:c2 @atom:na
+    @improper:c3-ca-ca-n2 @atom:c3 @atom:ca @atom:ca @atom:n2
+    @improper:c3-ca-ca-na @atom:c3 @atom:ca @atom:ca @atom:na
+    @improper:ca-ca-ca-c2 @atom:ca @atom:ca @atom:ca @atom:c2
+    @improper:ca-ca-ca-c3 @atom:ca @atom:ca @atom:ca @atom:c3
+    @improper:ca-ca-ca-f @atom:ca @atom:ca @atom:ca @atom:f
+    @improper:ca-ca-ca-cl @atom:ca @atom:ca @atom:ca @atom:cl
+    @improper:ca-ca-ca-br @atom:ca @atom:ca @atom:ca @atom:br
+    @improper:ca-ca-ca-i @atom:ca @atom:ca @atom:ca @atom:i
+    @improper:ca-ca-c-oh @atom:ca @atom:ca @atom:c @atom:oh
+    @improper:ca-ca-na-c3 @atom:ca @atom:ca @atom:na @atom:c3
+    @improper:ca-c-ca-c3 @atom:ca @atom:c @atom:ca @atom:c3
+    @improper:ca-hc-c-o @atom:ca @atom:hc @atom:c @atom:o
+    @improper:ca-n2-ca-n2 @atom:ca @atom:n2 @atom:ca @atom:n2
+    @improper:hc-o-c-oh @atom:hc @atom:o @atom:c @atom:oh
+    @improper:hc-o-c-os @atom:hc @atom:o @atom:c @atom:os
+    @improper:n2-c2-ca-n2 @atom:n2 @atom:c2 @atom:ca @atom:n2
+    @improper:n2-ca-ca-n2 @atom:n2 @atom:ca @atom:ca @atom:n2
+    @improper:na-n2-ca-n2 @atom:na @atom:n2 @atom:ca @atom:n2
+  } # (end of Impropers By Type)
+
+
+  write_once("In Init") {
+    # Default styles and settings for AMBER based force-fields:
+    units           real
+    atom_style      full
+    bond_style      hybrid harmonic
+    angle_style     hybrid harmonic
+    dihedral_style  hybrid fourier
+    improper_style  hybrid cvff
+    pair_style      hybrid lj/charmm/coul/long 9.0 10.0 10.0
+    kspace_style    pppm 0.0001
+
+    # NOTE: If you do not want to use long-range coulombic forces,
+    #       comment out the two lines above and uncomment this line:
+    # pair_style      hybrid lj/charmm/coul/charmm 9.0 10.0
+
+    pair_modify     mix arithmetic
+    special_bonds   amber
+  }
+
+}
+
+
diff --git a/tools/moltemplate/common/graphene.lt b/tools/moltemplate/common/graphene.lt
new file mode 100644
index 0000000000..1410cac9bb
--- /dev/null
+++ b/tools/moltemplate/common/graphene.lt
@@ -0,0 +1,52 @@
+# The minimal unit cell for graphine contains only 2 atoms:
+# (which I arbitrarily named "C1" and "C2")
+
+Graphene {
+
+  # atomID   molID     atomType charge      x              y         z
+  write("Data Atoms") {
+    $atom:C1  $mol:...  @atom:C   0.0  -0.61487803668695 -0.355   0.0000
+    $atom:C2  $mol:...  @atom:C   0.0   0.61487803668695  0.355   0.0000
+  }
+
+  # Now define the "C" atom type
+  write_once("Data Masses") {
+    @atom:C  12.0
+  }
+  write_once("In Settings") {
+    #              i       j                             epsilon     sigma
+    pair_coeff  @atom:C @atom:C  lj/cut/coul/long       0.068443     3.407
+    
+    # These Lennard-Jones parameters come from
+    #  R. Saito, R. Matsuo, T. Kimura, G. Dresselhaus, M.S. Dresselhaus,
+    #  Chem Phys Lett, 348:187 (2001)
+
+    # Define a group consisting of only carbon atoms in graphene molecules
+    group Cgraphene type @atom:C
+  }
+  write_once("In Init") {
+    pair_style  hybrid  lj/cut/coul/long  10.0
+  }
+} # Graphene
+
+
+
+
+# This is a 2-dimensional hexagonal unit cell.  The unit vectors are:
+#
+# (2.4595121467478,    0,     0)    
+# (1.2297560733739,  2.13,    0)
+#
+# You can create a sheet of single-layer graphene this way:
+#
+# small_crystal = new Graphene [3].move(2.45951214, 0, 0)
+#                              [3].move(1.229756, 2.13, 0)
+#
+# For thicker sheets, follow the instructions in the "graphite.lt" file.
+#
+# Note: The length of each carbon-carbon bond is currently 1.42 Angstroms.
+#       To increase it to 1.422 Angstroms, uncomment the following line:
+#
+# Graphene.scale(1.0014084507042254)    # 1.0014084507042254 = 1.422 / 1.42
+#
+# You will have to change the unit cell lattice vectors (see above) accordingly
diff --git a/tools/moltemplate/common/graphite.lt b/tools/moltemplate/common/graphite.lt
new file mode 100644
index 0000000000..49fb49fb08
--- /dev/null
+++ b/tools/moltemplate/common/graphite.lt
@@ -0,0 +1,61 @@
+import "graphene.lt"  # defines "Graphene"
+
+
+# ------------   Graphite  -----------
+#
+# Note: For graphite: sheets stacked in the Z direction are separated by a
+#       distance of 3.35 Angstroms, and shifted in an alternating +/-Y direction
+#       by a distance of d (1.42 Angstroms).  To add additional graphene layers
+#       you could use:
+#   sheet2 = new Graphene [10].move(2.4595121467478,0,0)
+#                         [10].move(1.2297560733739,2.13,0)
+#   sheet2[*][*].move(0,  1.42, 3.35)
+#   sheet3 = new Graphene [10].move(2.4595121467478,0,0)
+#                         [10].move(1.2297560733739,2.13,0)
+#   sheet3[*][*].move(0, -1.42, 6.70)
+#   etc...
+#
+#       This should work fine.
+#       However, to build a thick sheet of graphite, it may be less trouble
+#       to use a 4-atom unit cell which includes two graphene layers.
+#       Here is one way to do that:
+
+Graphite inherits Graphene {
+
+  # This allows us to access access the "@atom:C" carbon atom type
+  # whose properties are defined in the "Graphene" object (see "graphene.lt").
+  # That atom is NOT globally defined.  It belongs to the "Graphene" object.
+  # This is one way to access it.  Alternately, you could redefine it here
+  
+  # atomID   molID     atomType charge       x               y       z
+  write("Data Atoms") {
+    $atom:C1  $mol:...  @atom:C   0.0  -0.61487803668695 -0.355  0.0
+    $atom:C2  $mol:...  @atom:C   0.0   0.61487803668695  0.355  0.0
+    $atom:C3  $mol:...  @atom:C   0.0  -0.61487803668695  1.065  3.35
+    $atom:C4  $mol:...  @atom:C   0.0   0.61487803668695  1.775  3.35
+  }
+
+  # Note: The first two lines in the "Data Atoms" section override the positions
+  #       of the $atom:C1 and $atom:C2 atoms previously defined in "Graphene"
+  #       (which this object inherits).  This is okay.
+
+} # Graphite
+
+
+
+
+
+
+# This is a 3-dimensional hexagonal unit cell.  The unit vectors are:
+#
+# (2.4595121467478,    0,     0 )    
+# (1.2297560733739,  2.13,    0 )
+# (  0,                0,   6.70)
+
+# Then you could create a thick sheet of graphite this way:
+#
+#   graphite = new Graphite [10].move(2.4595121467478,0,0)
+#                           [10].move(1.2297560733739,2.13,0)
+#                            [5].move(0,0,6.70)
+#
+# (Your graphite slab will contain an even number of graphene sheets.)
diff --git a/tools/moltemplate/common/images/graphene_unit_cell.jpg b/tools/moltemplate/common/images/graphene_unit_cell.jpg
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diff --git a/tools/moltemplate/common/oplsaa/AUTHOR.TXT b/tools/moltemplate/common/oplsaa/AUTHOR.TXT
new file mode 100644
index 0000000000..d5e469af37
--- /dev/null
+++ b/tools/moltemplate/common/oplsaa/AUTHOR.TXT
@@ -0,0 +1,3 @@
+
+OPLSAA force-field conversion tools provided by Jason Lambert.
+
diff --git a/tools/moltemplate/common/oplsaa/README.TXT b/tools/moltemplate/common/oplsaa/README.TXT
new file mode 100644
index 0000000000..3bb903968a
--- /dev/null
+++ b/tools/moltemplate/common/oplsaa/README.TXT
@@ -0,0 +1,125 @@
+NOTE: THE "oplsaa_moltemplate.py" SCRIPT HAS MOVED TO THE "../src/" DIRECTORY.
+      (In the past, it was located in this directory.)
+
+-----------------------------
+Description:
+
+Unfortunately, moltemplate does not come with a file containing OPLSAA 
+paramters which is ready to use.  You must build it yourself.
+This directory has tools and instructions to explain how to do this.
+
+-----------------------------
+
+When you want to run a new simulation, you must download the full 
+"oplsaa.prm" force-field file (from the TINKER web site) and manually 
+delete all the atom types which you do not need.  (See below.)
+Then you must use the "oplsaa_moltemplate.py" script to create 
+"oplsaa.lt" file which moltemplate.sh needs.  Then you must run moltemplate.sh.
+You must do this for each new simulation you plan to run which uses OPLSAA.
+
+---- Details: ----
+
+   Download the original "oplsaa.prm" file here:
+http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
+   or here:
+http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm
+
+and save this file as "oplsaa_subset.prm".  Then you must EDIT THIS FILE
+so that it only contains atom types you plan to have in your simulation
+(see below).  Finally, you must run the opls_moltemplate.py script this way:
+
+
+python oplsaa_moltemplate.py  oplsaa_subset.prm
+
+
+This will create a file named "oplsaa.lt"
+Look over the newly created "oplsaa.lt" file.
+Then, if necessary, move this file to wherever you plan to run moltemplate.
+
+There is a directory containing an example how to use this code located here:
+examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/moltemplate_files/oplsaa_lt_generator/README.TXT
+
+----- DETAILS: Editing the "oplsaa_subset.prm" file -------
+
+Again, before you run "oplsaa_moltemplate.py", you must edit the "oplsaa.prm"
+file (or "oplsaa_subset.prm file) and eliminate atom types which do not 
+correspond to any of the atoms in your simulation.  This means you must
+look for lines near the beginning of this file which begin with the word "atom"
+and refer to atom types which appear in the simulation you plan to run.  All
+other lines (beginning with the word "atom") must be deleted or commented out.
+(Leave the rest of the file alone.)
+
+For example:
+If you were working with ethylene and benzene you would delete every line
+beginning with the word "atom", except for these four lines:
+
+# for ethylene:
+atom         88   47    CM    "Alkene H2-C="                 6    12.011    3
+atom         89   46    HC    "Alkene H-C="                  1     1.008    1
+# for benzene:
+atom         90   48    CA    "Aromatic C"                   6    12.011    3
+atom         91   49    HA    "Aromatic H-C"                 1     1.008    1
+
+
+Then you are ready to run oplsaa_moltemplate.py on this file.
+
+(Note: Atom type numbers, like "88", "89", "47", etc... may vary depending on
+ when you downloaded "oplsaa.prm".)
+
+
+----- Using the "oplsaa.lt" file -----
+
+Once you have created the "oplsaa.lt" file, you can create files (like 
+ethylene.lt) which define molecules that refer to these atom types.
+Here is an excerpt from "ethyelene.lt":
+
+Ethylene inherits OPLSAA {
+  write('Data Atoms') { 
+    list of atoms goes here ...
+  }
+  write('Data Bond List') { 
+    list of bonds goes here ...
+  }
+}
+
+And then run moltemplate.
+
+
+-----------  CHARGE: -----------
+
+By default, the OPLSAA force-field assigns atom charge according to atom type.
+When you run moltemplate, it will create a file named "system.in.charges",
+containing commands like:
+
+set type 2 charge -0.42
+set type 3 charge 0.21
+
+(This assumes your main moltemplate file is named "system.lt".  If it was
+named something else, eg "polymer.lt", then the file created by moltemplate
+will be named "polymer.in.charges".)
+
+Include these commands somewhere in your LAMMPS input script 
+(or use the LAMMPS "include" command to load the commands in system.in.charges)
+
+Note that the atom numbers (eg "2", "3") in this file will not match the 
+OPLS atom numbers.  (Check the output_ttree/ttree_assignments.txt file,
+created by moltemplate, to see a table of "@atom" type numbers translated 
+from OPLSAA into LAMMPS.)
+
+----------- CREDIT -----------
+
+If you use these tools and you publish a paper using OPLSAA, please also cite 
+the TINKER program.  (Because the original "oplsaa.prm" file which we depend on
+is distributed with TINKER.)  I think these are the relevant citations:
+
+1) Ponder, J. W., & Richards, F. M. (1987). "An efficient newton�like method for molecular mechanics energy minimization of large molecules. Journal of Computational Chemistry", 8(7), 1016-1024.
+
+2) Ponder, J. W, (2004) "TINKER: Software tools for molecular design", http://dasher.wustl.edu/tinker/
+
+-------------------------------
+
+Jason Lambert and Andrew Jewett
+April, 2014
+
+Please email bugs to jewett.aij@gmail.com and jlamber9@gmail.com
+
diff --git a/tools/moltemplate/common/spce.lt b/tools/moltemplate/common/spce.lt
new file mode 100644
index 0000000000..f1a1376a5e
--- /dev/null
+++ b/tools/moltemplate/common/spce.lt
@@ -0,0 +1,52 @@
+# file "spce.lt" 
+#
+#    H1     H2
+#      \   /
+#        O
+
+SPCE {
+
+  write("Data Atoms") {
+    $atom:O  $mol:. @atom:O -0.8476  0.0000000 0.00000 0.000000
+    $atom:H1 $mol:. @atom:H  0.4238  0.8164904 0.00000  0.5773590
+    $atom:H2 $mol:. @atom:H  0.4238  -0.8164904 0.00000 0.5773590
+  }
+
+  write_once("Data Masses") {
+    @atom:O 15.9994
+    @atom:H 1.008
+  }
+
+  write("Data Bonds") {
+    $bond:OH1 @bond:OH $atom:O $atom:H1
+    $bond:OH2 @bond:OH $atom:O $atom:H2
+  }
+
+  write("Data Angles") {
+    $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
+  }
+
+  write_once("In Settings") {
+    bond_coeff   @bond:OH     harmonic                 1000.0  1.0 
+    angle_coeff  @angle:HOH   harmonic                 1000.0  109.47
+    pair_coeff   @atom:O @atom:O  lj/charmm/coul/long  0.1553  3.166 
+    pair_coeff   @atom:H @atom:H  lj/charmm/coul/long  0.0     2.058
+    group spce type  @atom:O  @atom:H
+    fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH
+    # (Remember to "unfix" fShakeSPCE during minimization.)
+  }
+
+  write_once("In Init") {
+    # -- Default styles (for solo "SPCE" water) --
+    units        real
+    atom_style   full
+    # (Hybrid force fields were not necessary but are used for portability.)
+    pair_style   hybrid lj/charmm/coul/long 9.0 10.0 10.0
+    bond_style   hybrid harmonic
+    angle_style  hybrid harmonic
+    kspace_style pppm 0.0001
+    #pair_modify  mix arithmetic  # LEAVE THIS UNSPECIFIED!
+  }
+
+} # end of definition of "SPCE" water molecule type
+
diff --git a/tools/moltemplate/common/spce_ice_rect16.lt b/tools/moltemplate/common/spce_ice_rect16.lt
new file mode 100644
index 0000000000..fb431cedee
--- /dev/null
+++ b/tools/moltemplate/common/spce_ice_rect16.lt
@@ -0,0 +1,81 @@
+# This ice (1h) unit cell is rectangular and contains 16 water molecules.
+# (Coordinates and cell dimensions converted were from a PDB file.)
+# The dimensions of the unit cell (in Angstroms) are:    9.043  7.832  7.361
+
+
+import "spce.lt"    # <-- define the "SPCE" molecule
+
+SpceIceRect16 {
+
+  # Create a 3-dimensional array of 16 water molecules
+
+  wat = new SPCE[4][2][2]
+
+  # Array indices will be correlated with position [xindex][yindex][zindex]
+
+  # You can overwrite coordinates of atoms after they were created this way:
+  # (Order is not important)
+  #          atom-ID         molecule-ID      atomType    charge  newX   newY   newZ
+
+  write("Data Atoms") {
+    $atom:wat[0][0][0]/O  $mol:wat[0][0][0] @atom:SPCE/O -0.8476   1.131 2.611 2.300
+    $atom:wat[0][0][0]/H1 $mol:wat[0][0][0] @atom:SPCE/H  0.4238   0.322 2.144 1.970
+    $atom:wat[0][0][0]/H2 $mol:wat[0][0][0] @atom:SPCE/H  0.4238   1.131 3.545 1.970
+    $atom:wat[1][0][0]/O  $mol:wat[1][0][0] @atom:SPCE/O -0.8476   3.391 1.305 1.381
+    $atom:wat[1][0][0]/H1 $mol:wat[1][0][0] @atom:SPCE/H  0.4238   2.582 1.772 1.711
+    $atom:wat[1][0][0]/H2 $mol:wat[1][0][0] @atom:SPCE/H  0.4238   3.391 0.371 1.711
+    $atom:wat[2][0][0]/O  $mol:wat[2][0][0] @atom:SPCE/O -0.8476   5.652 2.611 2.300
+    $atom:wat[2][0][0]/H1 $mol:wat[2][0][0] @atom:SPCE/H  0.4238   4.843 2.144 1.970
+    $atom:wat[2][0][0]/H2 $mol:wat[2][0][0] @atom:SPCE/H  0.4238   5.652 2.611 3.291
+    $atom:wat[3][0][0]/O  $mol:wat[3][0][0] @atom:SPCE/O -0.8476   7.912 1.305 1.381
+    $atom:wat[3][0][0]/H1 $mol:wat[3][0][0] @atom:SPCE/H  0.4238   7.103 1.772 1.711
+    $atom:wat[3][0][0]/H2 $mol:wat[3][0][0] @atom:SPCE/H  0.4238   7.912 1.305 0.390
+    $atom:wat[0][1][0]/O  $mol:wat[0][1][0] @atom:SPCE/O -0.8476   1.131 5.221 1.381
+    $atom:wat[0][1][0]/H1 $mol:wat[0][1][0] @atom:SPCE/H  0.4238   1.940 5.688 1.711
+    $atom:wat[0][1][0]/H2 $mol:wat[0][1][0] @atom:SPCE/H  0.4238   1.131 5.221 0.390
+    $atom:wat[1][1][0]/O  $mol:wat[1][1][0] @atom:SPCE/O -0.8476   3.391 6.526 2.300
+    $atom:wat[1][1][0]/H1 $mol:wat[1][1][0] @atom:SPCE/H  0.4238   4.200 6.059 1.970
+    $atom:wat[1][1][0]/H2 $mol:wat[1][1][0] @atom:SPCE/H  0.4238   3.391 6.526 3.291
+    $atom:wat[2][1][0]/O  $mol:wat[2][1][0] @atom:SPCE/O -0.8476   5.652 5.221 1.381
+    $atom:wat[2][1][0]/H1 $mol:wat[2][1][0] @atom:SPCE/H  0.4238   6.461 5.688 1.711
+    $atom:wat[2][1][0]/H2 $mol:wat[2][1][0] @atom:SPCE/H  0.4238   5.652 4.287 1.711
+    $atom:wat[3][1][0]/O  $mol:wat[3][1][0] @atom:SPCE/O -0.8476   7.912 6.526 2.300
+    $atom:wat[3][1][0]/H1 $mol:wat[3][1][0] @atom:SPCE/H  0.4238   8.721 6.059 1.970
+    $atom:wat[3][1][0]/H2 $mol:wat[3][1][0] @atom:SPCE/H  0.4238   7.912 7.460 1.970
+    $atom:wat[0][0][1]/O  $mol:wat[0][0][1] @atom:SPCE/O -0.8476   1.131 2.611 5.061
+    $atom:wat[0][0][1]/H1 $mol:wat[0][0][1] @atom:SPCE/H  0.4238   1.940 2.144 5.391
+    $atom:wat[0][0][1]/H2 $mol:wat[0][0][1] @atom:SPCE/H  0.4238   1.131 2.611 4.070
+    $atom:wat[1][0][1]/O  $mol:wat[1][0][1] @atom:SPCE/O -0.8476   3.391 1.305 5.981
+    $atom:wat[1][0][1]/H1 $mol:wat[1][0][1] @atom:SPCE/H  0.4238   4.200 1.772 5.651
+    $atom:wat[1][0][1]/H2 $mol:wat[1][0][1] @atom:SPCE/H  0.4238   3.391 1.305 6.972
+    $atom:wat[2][0][1]/O  $mol:wat[2][0][1] @atom:SPCE/O -0.8476   5.652 2.611 5.061
+    $atom:wat[2][0][1]/H1 $mol:wat[2][0][1] @atom:SPCE/H  0.4238   6.461 2.144 5.391
+    $atom:wat[2][0][1]/H2 $mol:wat[2][0][1] @atom:SPCE/H  0.4238   5.652 3.545 5.391
+    $atom:wat[3][0][1]/O  $mol:wat[3][0][1] @atom:SPCE/O -0.8476   7.912 1.305 5.981
+    $atom:wat[3][0][1]/H1 $mol:wat[3][0][1] @atom:SPCE/H  0.4238   8.721 1.772 5.651
+    $atom:wat[3][0][1]/H2 $mol:wat[3][0][1] @atom:SPCE/H  0.4238   7.912 0.371 5.651
+    $atom:wat[0][1][1]/O  $mol:wat[0][1][1] @atom:SPCE/O -0.8476   1.131 5.221 5.981
+    $atom:wat[0][1][1]/H1 $mol:wat[0][1][1] @atom:SPCE/H  0.4238   0.322 5.688 5.651
+    $atom:wat[0][1][1]/H2 $mol:wat[0][1][1] @atom:SPCE/H  0.4238   1.131 4.287 5.651
+    $atom:wat[1][1][1]/O  $mol:wat[1][1][1] @atom:SPCE/O -0.8476   3.391 6.526 5.061
+    $atom:wat[1][1][1]/H1 $mol:wat[1][1][1] @atom:SPCE/H  0.4238   2.582 6.059 5.391
+    $atom:wat[1][1][1]/H2 $mol:wat[1][1][1] @atom:SPCE/H  0.4238   3.391 7.460 5.391
+    $atom:wat[2][1][1]/O  $mol:wat[2][1][1] @atom:SPCE/O -0.8476   5.652 5.221 5.981
+    $atom:wat[2][1][1]/H1 $mol:wat[2][1][1] @atom:SPCE/H  0.4238   4.843 5.688 5.651
+    $atom:wat[2][1][1]/H2 $mol:wat[2][1][1] @atom:SPCE/H  0.4238   5.652 5.221 6.972
+    $atom:wat[3][1][1]/O  $mol:wat[3][1][1] @atom:SPCE/O -0.8476   7.912 6.526 5.061
+    $atom:wat[3][1][1]/H1 $mol:wat[3][1][1] @atom:SPCE/H  0.4238   7.103 6.059 5.391
+    $atom:wat[3][1][1]/H2 $mol:wat[3][1][1] @atom:SPCE/H  0.4238   7.912 6.526 4.070
+  }
+} # SpceIceRect16
+
+#    Credit goes to Martin Chaplin.
+#    These coordinates were orignally downloaded from Martin Chaplin's      
+#    website: http://www.btinternet.com/~martin.chaplin/ice1h.html        
+#    ... and then they were stretched independently in the xy and z       
+#    directions in order to match the lattice parameters measured by      
+#    Rottger et al.,                                                      
+#   "Lattice constants and thermal expansion of H2O and D2O ice Ih"      
+#    between 10 and 265K", Acta Crystallogr. B, 50 (1994) 644-648         
+#    I am using the lattice constants measured at temperature 265K        
+#    (and pressure=100Torr).                                              
diff --git a/tools/moltemplate/common/spce_ice_rect32.lt b/tools/moltemplate/common/spce_ice_rect32.lt
new file mode 100644
index 0000000000..7ddcb0adfe
--- /dev/null
+++ b/tools/moltemplate/common/spce_ice_rect32.lt
@@ -0,0 +1,129 @@
+# This ice (1h) unit cell is rectangular and contains 32 water molecules.
+# (Coordinates and cell dimensions converted were from a PDB file.)
+# The dimensions of the unit cell (in Angstroms) are:   9.043  15.663  7.361
+
+
+import "spce.lt"    # <-- define the "SPCE" molecule
+
+SpceIceRect32 {
+
+  # Create a 3-dimensional array of 32 water molecules
+
+  wat = new SPCE[4][4][2]
+
+  # Array indices will be correlated with position [xindex][yindex][zindex]
+
+  # You can overwrite coordinates of atoms after they were created this way:
+  # (Order is not important)
+  #          atom-ID         molecule-ID      atomType    charge  newX   newY   newZ
+
+  write("Data Atoms") {
+    $atom:wat[0][0][0]/O  $mol:wat[0][0][0] @atom:SPCE/O -0.8476   1.131 2.611 2.300
+    $atom:wat[0][0][0]/H1 $mol:wat[0][0][0] @atom:SPCE/H  0.4238   0.322 2.144 1.970
+    $atom:wat[0][0][0]/H2 $mol:wat[0][0][0] @atom:SPCE/H  0.4238   1.131 2.611 3.291
+    $atom:wat[1][0][0]/O  $mol:wat[1][0][0] @atom:SPCE/O -0.8476   3.391 1.305 1.381
+    $atom:wat[1][0][0]/H1 $mol:wat[1][0][0] @atom:SPCE/H  0.4238   2.582 1.772 1.711
+    $atom:wat[1][0][0]/H2 $mol:wat[1][0][0] @atom:SPCE/H  0.4238   3.391 1.305 0.390
+    $atom:wat[2][0][0]/O  $mol:wat[2][0][0] @atom:SPCE/O -0.8476   5.652 2.611 2.300
+    $atom:wat[2][0][0]/H1 $mol:wat[2][0][0] @atom:SPCE/H  0.4238   4.843 2.144 1.970
+    $atom:wat[2][0][0]/H2 $mol:wat[2][0][0] @atom:SPCE/H  0.4238   5.652 3.545 1.970
+    $atom:wat[3][0][0]/O  $mol:wat[3][0][0] @atom:SPCE/O -0.8476   7.912 1.305 1.381
+    $atom:wat[3][0][0]/H1 $mol:wat[3][0][0] @atom:SPCE/H  0.4238   7.103 1.772 1.711
+    $atom:wat[3][0][0]/H2 $mol:wat[3][0][0] @atom:SPCE/H  0.4238   7.912 0.371 1.711
+    $atom:wat[0][1][0]/O  $mol:wat[0][1][0] @atom:SPCE/O -0.8476   1.131 5.221 1.381
+    $atom:wat[0][1][0]/H1 $mol:wat[0][1][0] @atom:SPCE/H  0.4238   1.940 5.688 1.711
+    $atom:wat[0][1][0]/H2 $mol:wat[0][1][0] @atom:SPCE/H  0.4238   1.131 4.287 1.711
+    $atom:wat[1][1][0]/O  $mol:wat[1][1][0] @atom:SPCE/O -0.8476   3.391 6.526 2.300
+    $atom:wat[1][1][0]/H1 $mol:wat[1][1][0] @atom:SPCE/H  0.4238   4.200 6.059 1.970
+    $atom:wat[1][1][0]/H2 $mol:wat[1][1][0] @atom:SPCE/H  0.4238   3.391 6.526 3.291
+    $atom:wat[2][1][0]/O  $mol:wat[2][1][0] @atom:SPCE/O -0.8476   5.652 5.221 1.381
+    $atom:wat[2][1][0]/H1 $mol:wat[2][1][0] @atom:SPCE/H  0.4238   6.461 5.688 1.711
+    $atom:wat[2][1][0]/H2 $mol:wat[2][1][0] @atom:SPCE/H  0.4238   5.652 5.221 0.390
+    $atom:wat[3][1][0]/O  $mol:wat[3][1][0] @atom:SPCE/O -0.8476   7.912 6.526 2.300
+    $atom:wat[3][1][0]/H1 $mol:wat[3][1][0] @atom:SPCE/H  0.4238   8.721 6.059 1.970
+    $atom:wat[3][1][0]/H2 $mol:wat[3][1][0] @atom:SPCE/H  0.4238   7.912 7.460 1.970
+    $atom:wat[0][2][0]/O  $mol:wat[0][2][0] @atom:SPCE/O -0.8476   1.131 10.443 2.300
+    $atom:wat[0][2][0]/H1 $mol:wat[0][2][0] @atom:SPCE/H  0.4238   0.322 9.976 1.970
+    $atom:wat[0][2][0]/H2 $mol:wat[0][2][0] @atom:SPCE/H  0.4238   1.131 11.377 1.970
+    $atom:wat[1][2][0]/O  $mol:wat[1][2][0] @atom:SPCE/O -0.8476   3.391 9.137 1.381
+    $atom:wat[1][2][0]/H1 $mol:wat[1][2][0] @atom:SPCE/H  0.4238   2.582 9.604 1.711
+    $atom:wat[1][2][0]/H2 $mol:wat[1][2][0] @atom:SPCE/H  0.4238   3.391 8.203 1.711
+    $atom:wat[2][2][0]/O  $mol:wat[2][2][0] @atom:SPCE/O -0.8476   5.652 10.443 2.300
+    $atom:wat[2][2][0]/H1 $mol:wat[2][2][0] @atom:SPCE/H  0.4238   4.843 9.976 1.970
+    $atom:wat[2][2][0]/H2 $mol:wat[2][2][0] @atom:SPCE/H  0.4238   5.652 10.443 3.291
+    $atom:wat[3][2][0]/O  $mol:wat[3][2][0] @atom:SPCE/O -0.8476   7.912 9.137 1.381
+    $atom:wat[3][2][0]/H1 $mol:wat[3][2][0] @atom:SPCE/H  0.4238   7.103 9.604 1.711
+    $atom:wat[3][2][0]/H2 $mol:wat[3][2][0] @atom:SPCE/H  0.4238   7.912 9.137 0.390
+    $atom:wat[0][3][0]/O  $mol:wat[0][3][0] @atom:SPCE/O -0.8476   1.131 13.053 1.381
+    $atom:wat[0][3][0]/H1 $mol:wat[0][3][0] @atom:SPCE/H  0.4238   1.940 13.520 1.711
+    $atom:wat[0][3][0]/H2 $mol:wat[0][3][0] @atom:SPCE/H  0.4238   1.131 13.053 0.390
+    $atom:wat[1][3][0]/O  $mol:wat[1][3][0] @atom:SPCE/O -0.8476   3.391 14.358 2.300
+    $atom:wat[1][3][0]/H1 $mol:wat[1][3][0] @atom:SPCE/H  0.4238   4.200 13.891 1.970
+    $atom:wat[1][3][0]/H2 $mol:wat[1][3][0] @atom:SPCE/H  0.4238   3.391 15.292 1.970
+    $atom:wat[2][3][0]/O  $mol:wat[2][3][0] @atom:SPCE/O -0.8476   5.652 13.053 1.381
+    $atom:wat[2][3][0]/H1 $mol:wat[2][3][0] @atom:SPCE/H  0.4238   6.461 13.520 1.711
+    $atom:wat[2][3][0]/H2 $mol:wat[2][3][0] @atom:SPCE/H  0.4238   5.652 12.119 1.711
+    $atom:wat[3][3][0]/O  $mol:wat[3][3][0] @atom:SPCE/O -0.8476   7.912 14.358 2.300
+    $atom:wat[3][3][0]/H1 $mol:wat[3][3][0] @atom:SPCE/H  0.4238   8.721 13.891 1.970
+    $atom:wat[3][3][0]/H2 $mol:wat[3][3][0] @atom:SPCE/H  0.4238   7.912 14.358 3.291
+    $atom:wat[0][0][1]/O  $mol:wat[0][0][1] @atom:SPCE/O -0.8476   1.131 2.611 5.061
+    $atom:wat[0][0][1]/H1 $mol:wat[0][0][1] @atom:SPCE/H  0.4238   1.940 2.144 5.391
+    $atom:wat[0][0][1]/H2 $mol:wat[0][0][1] @atom:SPCE/H  0.4238   1.131 3.545 5.391
+    $atom:wat[1][0][1]/O  $mol:wat[1][0][1] @atom:SPCE/O -0.8476   3.391 1.305 5.981
+    $atom:wat[1][0][1]/H1 $mol:wat[1][0][1] @atom:SPCE/H  0.4238   4.200 1.772 5.651
+    $atom:wat[1][0][1]/H2 $mol:wat[1][0][1] @atom:SPCE/H  0.4238   3.391 0.371 5.651
+    $atom:wat[2][0][1]/O  $mol:wat[2][0][1] @atom:SPCE/O -0.8476   5.652 2.611 5.061
+    $atom:wat[2][0][1]/H1 $mol:wat[2][0][1] @atom:SPCE/H  0.4238   6.461 2.144 5.391
+    $atom:wat[2][0][1]/H2 $mol:wat[2][0][1] @atom:SPCE/H  0.4238   5.652 2.611 4.070
+    $atom:wat[3][0][1]/O  $mol:wat[3][0][1] @atom:SPCE/O -0.8476   7.912 1.305 5.981
+    $atom:wat[3][0][1]/H1 $mol:wat[3][0][1] @atom:SPCE/H  0.4238   8.721 1.772 5.651
+    $atom:wat[3][0][1]/H2 $mol:wat[3][0][1] @atom:SPCE/H  0.4238   7.912 1.305 6.972
+    $atom:wat[0][1][1]/O  $mol:wat[0][1][1] @atom:SPCE/O -0.8476   1.131 5.221 5.981
+    $atom:wat[0][1][1]/H1 $mol:wat[0][1][1] @atom:SPCE/H  0.4238   0.322 5.688 5.651
+    $atom:wat[0][1][1]/H2 $mol:wat[0][1][1] @atom:SPCE/H  0.4238   1.131 5.221 6.972
+    $atom:wat[1][1][1]/O  $mol:wat[1][1][1] @atom:SPCE/O -0.8476   3.391 6.526 5.061
+    $atom:wat[1][1][1]/H1 $mol:wat[1][1][1] @atom:SPCE/H  0.4238   2.582 6.059 5.391
+    $atom:wat[1][1][1]/H2 $mol:wat[1][1][1] @atom:SPCE/H  0.4238   3.391 7.460 5.391
+    $atom:wat[2][1][1]/O  $mol:wat[2][1][1] @atom:SPCE/O -0.8476   5.652 5.221 5.981
+    $atom:wat[2][1][1]/H1 $mol:wat[2][1][1] @atom:SPCE/H  0.4238   4.843 5.688 5.651
+    $atom:wat[2][1][1]/H2 $mol:wat[2][1][1] @atom:SPCE/H  0.4238   5.652 4.287 5.651
+    $atom:wat[3][1][1]/O  $mol:wat[3][1][1] @atom:SPCE/O -0.8476   7.912 6.526 5.061
+    $atom:wat[3][1][1]/H1 $mol:wat[3][1][1] @atom:SPCE/H  0.4238   7.103 6.059 5.391
+    $atom:wat[3][1][1]/H2 $mol:wat[3][1][1] @atom:SPCE/H  0.4238   7.912 6.526 4.070
+    $atom:wat[0][2][1]/O  $mol:wat[0][2][1] @atom:SPCE/O -0.8476   1.131 10.443 5.061
+    $atom:wat[0][2][1]/H1 $mol:wat[0][2][1] @atom:SPCE/H  0.4238   1.940 9.976 5.391
+    $atom:wat[0][2][1]/H2 $mol:wat[0][2][1] @atom:SPCE/H  0.4238   1.131 10.443 4.070
+    $atom:wat[1][2][1]/O  $mol:wat[1][2][1] @atom:SPCE/O -0.8476   3.391 9.137 5.981
+    $atom:wat[1][2][1]/H1 $mol:wat[1][2][1] @atom:SPCE/H  0.4238   4.200 9.604 5.651
+    $atom:wat[1][2][1]/H2 $mol:wat[1][2][1] @atom:SPCE/H  0.4238   3.391 9.137 6.972
+    $atom:wat[2][2][1]/O  $mol:wat[2][2][1] @atom:SPCE/O -0.8476   5.652 10.443 5.061
+    $atom:wat[2][2][1]/H1 $mol:wat[2][2][1] @atom:SPCE/H  0.4238   6.461 9.976 5.391
+    $atom:wat[2][2][1]/H2 $mol:wat[2][2][1] @atom:SPCE/H  0.4238   5.652 11.377 5.391
+    $atom:wat[3][2][1]/O  $mol:wat[3][2][1] @atom:SPCE/O -0.8476   7.912 9.137 5.981
+    $atom:wat[3][2][1]/H1 $mol:wat[3][2][1] @atom:SPCE/H  0.4238   8.721 9.604 5.651
+    $atom:wat[3][2][1]/H2 $mol:wat[3][2][1] @atom:SPCE/H  0.4238   7.912 8.203 5.651
+    $atom:wat[0][3][1]/O  $mol:wat[0][3][1] @atom:SPCE/O -0.8476   1.131 13.053 5.981
+    $atom:wat[0][3][1]/H1 $mol:wat[0][3][1] @atom:SPCE/H  0.4238   0.322 13.520 5.651
+    $atom:wat[0][3][1]/H2 $mol:wat[0][3][1] @atom:SPCE/H  0.4238   1.131 12.119 5.651
+    $atom:wat[1][3][1]/O  $mol:wat[1][3][1] @atom:SPCE/O -0.8476   3.391 14.358 5.061
+    $atom:wat[1][3][1]/H1 $mol:wat[1][3][1] @atom:SPCE/H  0.4238   2.582 13.891 5.391
+    $atom:wat[1][3][1]/H2 $mol:wat[1][3][1] @atom:SPCE/H  0.4238   3.391 14.358 4.070
+    $atom:wat[2][3][1]/O  $mol:wat[2][3][1] @atom:SPCE/O -0.8476   5.652 13.053 5.981
+    $atom:wat[2][3][1]/H1 $mol:wat[2][3][1] @atom:SPCE/H  0.4238   4.843 13.520 5.651
+    $atom:wat[2][3][1]/H2 $mol:wat[2][3][1] @atom:SPCE/H  0.4238   5.652 13.053 6.972
+    $atom:wat[3][3][1]/O  $mol:wat[3][3][1] @atom:SPCE/O -0.8476   7.912 14.358 5.061
+    $atom:wat[3][3][1]/H1 $mol:wat[3][3][1] @atom:SPCE/H  0.4238   7.103 13.891 5.391
+    $atom:wat[3][3][1]/H2 $mol:wat[3][3][1] @atom:SPCE/H  0.4238   7.912 15.292 5.391
+  }
+} # SpceIceRect32
+
+#    Credit goes to Martin Chaplin.
+#    These coordinates were orignally downloaded from Martin Chaplin's      
+#    website: http://www.btinternet.com/~martin.chaplin/ice1h.html        
+#    ... and then they were stretched independently in the xy and z       
+#    directions in order to match the lattice parameters measured by      
+#    Rottger et al.,                                                      
+#   "Lattice constants and thermal expansion of H2O and D2O ice Ih"      
+#    between 10 and 265K", Acta Crystallogr. B, 50 (1994) 644-648         
+#    I am using the lattice constants measured at temperature 265K        
+#    (and pressure=100Torr).                                              
diff --git a/tools/moltemplate/common/spce_ice_rect8.lt b/tools/moltemplate/common/spce_ice_rect8.lt
new file mode 100644
index 0000000000..ccfd2f18c6
--- /dev/null
+++ b/tools/moltemplate/common/spce_ice_rect8.lt
@@ -0,0 +1,57 @@
+# This ice (1h) unit cell is rectangular and contains 8 water molecules.
+# (Coordinates and cell dimensions converted were from a PDB file.)
+# The dimensions of the unit cell (in Angstroms) are:  4.521  7.832  7.362
+
+
+import "spce.lt"    # <-- define the "SPCE" molecule
+
+SpceIceRect8 {
+
+  # Create a 3-dimensional array of 8 water molecules
+
+  wat = new SPCE[2][2][2]
+
+  # Array indices will be correlated with position [xindex][yindex][zindex]
+
+  # You can overwrite coordinates of atoms after they were created this way:
+  # (Order is not important)
+  #          atom-ID         molecule-ID      atomType    charge  newX   newY   newZ
+
+  write("Data Atoms") {
+    $atom:wat[1][0][0]/O  $mol:wat[1][0][0] @atom:SPCE/O -0.8476  3.391  1.305  1.381
+    $atom:wat[1][0][0]/H1 $mol:wat[1][0][0] @atom:SPCE/H  0.4238  3.391  0.370  1.710
+    $atom:wat[1][0][0]/H2 $mol:wat[1][0][0] @atom:SPCE/H  0.4238  2.582  1.772  1.710
+    $atom:wat[1][0][1]/O  $mol:wat[1][0][1] @atom:SPCE/O -0.8476  3.391  1.305  5.981
+    $atom:wat[1][0][1]/H1 $mol:wat[1][0][1] @atom:SPCE/H  0.4238  3.391  1.305  6.970
+    $atom:wat[1][0][1]/H2 $mol:wat[1][0][1] @atom:SPCE/H  0.4238  4.200  1.772  5.652
+    $atom:wat[0][0][0]/O  $mol:wat[0][0][0] @atom:SPCE/O -0.8476  1.131  2.611  2.300
+    $atom:wat[0][0][0]/H1 $mol:wat[0][0][0] @atom:SPCE/H  0.4238  1.131  2.611  3.289
+    $atom:wat[0][0][0]/H2 $mol:wat[0][0][0] @atom:SPCE/H  0.4238  0.320  2.143  1.971
+    $atom:wat[0][0][1]/O  $mol:wat[0][0][1] @atom:SPCE/O -0.8476  1.131  2.611  5.061
+    $atom:wat[0][0][1]/H1 $mol:wat[0][0][1] @atom:SPCE/H  0.4238  1.940  2.143  5.391
+    $atom:wat[0][0][1]/H2 $mol:wat[0][0][1] @atom:SPCE/H  0.4238  1.131  3.546  5.391
+    $atom:wat[0][1][0]/O  $mol:wat[0][1][0] @atom:SPCE/O -0.8476  1.131  5.221  1.381
+    $atom:wat[0][1][0]/H1 $mol:wat[0][1][0] @atom:SPCE/H  0.4238  1.131  4.286  1.710
+    $atom:wat[0][1][0]/H2 $mol:wat[0][1][0] @atom:SPCE/H  0.4238  0.320  5.688  1.710
+    $atom:wat[0][1][1]/O  $mol:wat[0][1][1] @atom:SPCE/O -0.8476  1.131  5.221  5.981
+    $atom:wat[0][1][1]/H1 $mol:wat[0][1][1] @atom:SPCE/H  0.4238  1.131  5.221  6.970
+    $atom:wat[0][1][1]/H2 $mol:wat[0][1][1] @atom:SPCE/H  0.4238  1.940  5.688  5.652
+    $atom:wat[1][1][0]/O  $mol:wat[1][1][0] @atom:SPCE/O -0.8476  3.391  6.526  2.300
+    $atom:wat[1][1][0]/H1 $mol:wat[1][1][0] @atom:SPCE/H  0.4238  3.391  6.526  3.289
+    $atom:wat[1][1][0]/H2 $mol:wat[1][1][0] @atom:SPCE/H  0.4238  2.582  6.058  1.971
+    $atom:wat[1][1][1]/O  $mol:wat[1][1][1] @atom:SPCE/O -0.8476  3.391  6.526  5.061
+    $atom:wat[1][1][1]/H1 $mol:wat[1][1][1] @atom:SPCE/H  0.4238  4.200  6.058  5.391
+    $atom:wat[1][1][1]/H2 $mol:wat[1][1][1] @atom:SPCE/H  0.4238  3.391  7.462  5.391
+  }
+} # IceRect8
+
+#    Credit goes to Martin Chaplin.
+#    These coordinates were orignally downloaded from Martin Chaplin's      
+#    website: http://www.btinternet.com/~martin.chaplin/ice1h.html        
+#    ... and then they were stretched independently in the xy and z       
+#    directions in order to match the lattice parameters measured by      
+#    Rottger et al.,                                                      
+#   "Lattice constants and thermal expansion of H2O and D2O ice Ih"      
+#    between 10 and 265K", Acta Crystallogr. B, 50 (1994) 644-648         
+#    I am using the lattice constants measured at temperature 265K        
+#    (and pressure=100Torr).                                              
diff --git a/tools/moltemplate/common/tip3p_1983.lt b/tools/moltemplate/common/tip3p_1983.lt
new file mode 100644
index 0000000000..4a792691e2
--- /dev/null
+++ b/tools/moltemplate/common/tip3p_1983.lt
@@ -0,0 +1,119 @@
+#############################################################
+# WARNING: THIS FILE HAS NOT BEEN TESTED!
+# (If you use this file in a simulation, please email me to let me know
+#  if it worked.  -Andrew 2014-5,   (jewett dot aij at gmail dot com))
+#########################################################
+# There are two different versions of TIP3P:
+#
+# tip3p_1983.lt   # The implementation of TIP3P used by CHARMM (I think).
+# tip3p_2004.lt   # The newer Price & Brooks, J. Chem Phys 2004 model 
+#                 # which uses long-range coulombics
+#########################################################
+
+# file "tip3p_1983.lt" 
+#
+#    H1     H2
+#      \   /
+#        O
+#
+# I think this is the TIP3P water model used by CHARMM (and AMBER?).  See:
+# Jorgensen, Chandrasekhar, Madura, Impey, Klein, J Chem Phys, 79, 926 (1983)
+
+
+TIP3P_1983 {
+
+  write("Data Atoms") {
+    $atom:O  $mol:. @atom:O -0.834   0.0000000   0.00000 0.000000
+    $atom:H1 $mol:. @atom:H  0.417   0.756950327 0.00000 0.5858822766
+    $atom:H2 $mol:. @atom:H  0.417  -0.756950327 0.00000 0.5858822766
+  }
+
+  write_once("Data Masses") {
+    @atom:O 15.9994
+    @atom:H 1.008
+  }
+
+  write("Data Bonds") {
+    $bond:OH1 @bond:OH $atom:O $atom:H1
+    $bond:OH2 @bond:OH $atom:O $atom:H2
+  }
+
+  write("Data Angles") {
+    $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
+  }
+
+  write_once("In Settings") {
+    bond_coeff   @bond:OH         harmonic       450.0  0.9572
+    angle_coeff  @angle:HOH       harmonic       55.0   104.52
+
+    #########################################################################
+    ####  There are two choices for for the O-O interactions
+    #########################################################################
+    ####  O-O nonbonded interactions
+
+    #   For the 1983 Jorgensen version of TIP3P use:
+    pair_coeff  @atom:O  @atom:O   lj/charmm/coul/charmm 0.1521 3.1507
+
+    #   For the 2004 Price & Brooks version of TIP3P use:
+    #pair_coeff  @atom:O  @atom:O   lj/charmm/coul/long 0.102 3.188
+
+    #########################################################################
+    ####  There are three choices for for the O-H and H-H interactions
+    #########################################################################
+    #### 1) The original Jorgensen 1983 and 2004 Price & Brooks models have no
+    #     mixed OH or HH interactions. For this behavior, uncomment these lines:
+    pair_coeff  @atom:H  @atom:H   lj/charmm/coul/charmm  0.00 0.4000
+    pair_coeff  @atom:O  @atom:H   lj/charmm/coul/charmm  0.00 1.7753
+    #########################################################################
+    #### 2) CHARMM uses an arithmetic mixing-rule for the O-H sigma parameter
+    #pair_coeff @atom:H  @atom:H  lj/charmm/coul/charmm 0.0460 0.4000
+    #pair_coeff @atom:O  @atom:H  lj/charmm/coul/charmm 0.0836 1.7753#arithmetic
+    #########################################################################
+    #### 3) OPLS-AA uses geometric a mixing-fule for the O-H sigma parameter,
+    ####    If you want to use this, uncomment the following two lines:
+    #pair_coeff @atom:H  @atom:H  lj/charmm/coul/charmm 0.0460 0.4000
+    #pair_coeff @atom:O  @atom:H  lj/charmm/coul/charmm 0.0836 1.1226 #geometric
+    #########################################################################
+
+    # Define a group for the tip3p water molecules:
+    group tip3p type  @atom:O  @atom:H
+
+    # Optional: Constrain the angles and distances.
+    #           (Most implementations use this, but it is optional.)
+    fix fShakeTIP3P tip3p shake 0.0001 10 100 b @bond:OH a @angle:HOH
+    # (Remember to "unfix" fShakeTIP3P during minimization.)
+  }
+
+
+  write_once("In Init") {
+    # -- Default styles (for solo "TIP3P_1983" water) --
+    units        real
+    atom_style   full
+
+    # I'm not sure exactly which cutoffs distances are traditionally used in
+    # in the 1983 "TIP3P" model by Jorgensen model, (used by CHARMM).
+    # (See the Price JCP 2004 paper for a review.)
+    #   My first guess was this:
+    pair_style   hybrid lj/charmm/coul/charmm 7.5 8.0 10.0 10.5
+    
+    # However, in the LAMMPS "peptide" example, they use these parameters:
+    # pair_style   hybrid lj/charmm/coul/long 8.0 10.0 10.0
+
+    bond_style   hybrid harmonic
+    angle_style  hybrid harmonic
+    #pair_modify  mix arithmetic  # LEAVE THIS UNSPECIFIED!
+  }
+
+} # "TIP3P_1983" water molecule type
+
+
+
+
+#   (note to self:)
+# In the LAMMPS "peptide" example, these (nearly identical) parameters were used
+# and they left the O-H parameters to be determined by the default mixing rules
+#pair_style lj/charmm/coul/long 8.0 10.0 10.0
+#pair_coeff @atom:H @atom:H 0.046 0.400014 0.046 0.400014
+#pair_coeff @atom:O @atom:O 0.1521 3.15057 0.1521 3.15057
+#angle_style charmm
+#angle_coeff @angle:HOH 55.0 104.52 0.0 0.0
diff --git a/tools/moltemplate/common/tip3p_1983_charmm.lt b/tools/moltemplate/common/tip3p_1983_charmm.lt
new file mode 100644
index 0000000000..1b89435be4
--- /dev/null
+++ b/tools/moltemplate/common/tip3p_1983_charmm.lt
@@ -0,0 +1,119 @@
+#############################################################
+# WARNING: THIS FILE HAS NOT BEEN TESTED!
+# (If you use this file in a simulation, please email me to let me know
+#  if it worked.  -Andrew 2014-5,   (jewett dot aij at gmail dot com))
+#########################################################
+# There are two different versions of TIP3P:
+#
+# tip3p_1983.lt   # The implementation of TIP3P used by CHARMM (I think).
+# tip3p_2004.lt   # The newer Price & Brooks, J. Chem Phys 2004 model 
+#                 # which uses long-range coulombics
+#########################################################
+
+# file "tip3p_1983_charmm.lt" 
+#
+#    H1     H2
+#      \   /
+#        O
+#
+# I think this is the TIP3P water model used by CHARMM (and AMBER?).  See:
+# Jorgensen, Chandrasekhar, Madura, Impey, Klein, J Chem Phys, 79, 926 (1983)
+
+
+TIP3P_1983_CHARMM {
+
+  write("Data Atoms") {
+    $atom:O  $mol:. @atom:O -0.834   0.0000000   0.00000 0.000000
+    $atom:H1 $mol:. @atom:H  0.417   0.756950327 0.00000 0.5858822766
+    $atom:H2 $mol:. @atom:H  0.417  -0.756950327 0.00000 0.5858822766
+  }
+
+  write_once("Data Masses") {
+    @atom:O 15.9994
+    @atom:H 1.008
+  }
+
+  write("Data Bonds") {
+    $bond:OH1 @bond:OH $atom:O $atom:H1
+    $bond:OH2 @bond:OH $atom:O $atom:H2
+  }
+
+  write("Data Angles") {
+    $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
+  }
+
+  write_once("In Settings") {
+    bond_coeff   @bond:OH         harmonic       450.0  0.9572
+    angle_coeff  @angle:HOH       harmonic       55.0   104.52
+
+    #########################################################################
+    ####  There are two choices for for the O-O interactions
+    #########################################################################
+    ####  O-O nonbonded interactions
+
+    #   For the 1983 Jorgensen version of TIP3P use:
+    pair_coeff  @atom:O  @atom:O   lj/charmm/coul/charmm 0.1521 3.1507
+
+    #   For the 2004 Price & Brooks version of TIP3P use:
+    #pair_coeff  @atom:O  @atom:O   lj/charmm/coul/long 0.102 3.188
+
+    #########################################################################
+    ####  There are three choices for for the O-H and H-H interactions
+    #########################################################################
+    #### 1) The original Jorgensen 1983 and 2004 Price & Brooks models have no
+    #     mixed OH or HH interactions. For this behavior, uncomment these lines:
+    #pair_coeff  @atom:H  @atom:H   lj/charmm/coul/charmm  0.00 0.4000
+    #pair_coeff  @atom:O  @atom:H   lj/charmm/coul/charmm  0.00 1.7753
+    #########################################################################
+    #### 2) CHARMM uses an arithmetic mixing-rule for the O-H sigma parameter
+    pair_coeff @atom:H  @atom:H  lj/charmm/coul/charmm 0.0460 0.4000
+    pair_coeff @atom:O  @atom:H  lj/charmm/coul/charmm 0.0836 1.7753 #arithmetic
+    #########################################################################
+    #### 3) OPLS-AA uses geometric a mixing-fule for the O-H sigma parameter,
+    ####    If you want to use this, uncomment the following two lines:
+    #pair_coeff @atom:H  @atom:H  lj/charmm/coul/charmm 0.0460 0.4000
+    #pair_coeff @atom:O  @atom:H  lj/charmm/coul/charmm 0.0836 1.1226 #geometric
+    #########################################################################
+
+    # Define a group for the tip3p water molecules:
+    group tip3p type  @atom:O  @atom:H
+
+    # Optional: Constrain the angles and distances.
+    #           (Most implementations use this, but it is optional.)
+    fix fShakeTIP3P tip3p shake 0.0001 10 100 b @bond:OH a @angle:HOH
+    # (Remember to "unfix" fShakeTIP3P during minimization.)
+  }
+
+
+  write_once("In Init") {
+    # -- Default styles (for solo "TIP3P_1983_CHARMM" water) --
+    units        real
+    atom_style   full
+
+    # I'm not sure exactly which cutoffs distances are traditionally used in
+    # in the 1983 "TIP3P" model by Jorgensen model, (used by CHARMM).
+    # (See the Price JCP 2004 paper for a review.)
+    #   My first guess was this:
+    pair_style   hybrid lj/charmm/coul/charmm 7.5 8.0 10.0 10.5
+
+    # However, in the LAMMPS "peptide" example, they use these parameters:
+    # pair_style   hybrid lj/charmm/coul/long 8.0 10.0 10.0
+
+    bond_style   hybrid harmonic
+    angle_style  hybrid harmonic
+    #pair_modify  mix arithmetic  # LEAVE THIS UNSPECIFIED!
+  }
+
+} # "TIP3P_1983_CHARMM" water molecule type
+
+
+
+
+#   (note to self:)
+# In the LAMMPS "peptide" example, these (nearly identical) parameters were used
+# and they left the O-H parameters to be determined by the default mixing rules
+#pair_style lj/charmm/coul/long 8.0 10.0 10.0
+#pair_coeff @atom:H @atom:H 0.046 0.400014 0.046 0.400014
+#pair_coeff @atom:O @atom:O 0.1521 3.15057 0.1521 3.15057
+#angle_style charmm
+#angle_coeff @angle:HOH 55.0 104.52 0.0 0.0
diff --git a/tools/moltemplate/common/tip3p_2004.lt b/tools/moltemplate/common/tip3p_2004.lt
new file mode 100644
index 0000000000..0c8da1bc5b
--- /dev/null
+++ b/tools/moltemplate/common/tip3p_2004.lt
@@ -0,0 +1,107 @@
+#########################################################
+# WARNING: THIS FILE HAS NOT BEEN TESTED!
+# (If you use this file in a simulation, please email me to let me know
+#  if it worked.  -Andrew 2014-5,   (jewett dot aij at gmail dot com))
+#########################################################
+# There are two different versions of TIP3P:
+#
+# tip3p_1983.lt   # The implementation of TIP3P used by CHARMM (I think).
+# tip3p_2004.lt   # The newer Price & Brooks, J. Chem Phys 2004 model 
+#                 # which uses long-range coulombics
+#########################################################
+
+# file "tip3p_2004.lt" 
+#
+#    H1     H2
+#      \   /
+#        O
+#
+# I think this is the TIP3P water described in the paper by
+# Daniel J. Price and Charles L. Brooks III
+# J. Chem. Phys., 121(20): 10096 (2004)
+# Specifically I think it refers to the "Model B" version of long-range TIP3P
+# described in the 3rd-to-last column of "Table I", on p.10099.
+
+TIP3P_2004 {
+
+  write("Data Atoms") {
+    $atom:O  $mol:. @atom:O  -0.830   0.0000000   0.00000 0.000000
+    $atom:H1 $mol:. @atom:H   0.415   0.756950327 0.00000 0.5858822766
+    $atom:H2 $mol:. @atom:H   0.415  -0.756950327 0.00000 0.5858822766
+  }
+
+  write_once("Data Masses") {
+    @atom:O  15.9994
+    @atom:H  1.008
+  }
+
+  write("Data Bonds") {
+    $bond:OH1 @bond:OH $atom:O $atom:H1
+    $bond:OH2 @bond:OH $atom:O $atom:H2
+  }
+
+  write("Data Angles") {
+    $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
+  }
+
+  write_once("In Settings") {
+    bond_coeff   @bond:OH         harmonic       450.0  0.9572
+    angle_coeff  @angle:HOH       harmonic       55.0   104.52
+
+    #########################################################################
+    ####  There are two choices for for the O-O interactions
+    #########################################################################
+    ####  O-O nonbonded interactions
+
+    #   For the 1983 Jorgensen version of TIP3P use:
+    #pair_coeff  @atom:O  @atom:O   lj/charmm/coul/charmm 0.1521 3.1507
+
+    #   For the 2004 Price & Brooks version of TIP3P use:
+    pair_coeff  @atom:O  @atom:O   lj/charmm/coul/long 0.102 3.188
+
+    #########################################################################
+    ####  There are three choices for for the O-H and H-H interactions
+    #########################################################################
+    #### 1) The original Jorgensen 1983 and 2004 Price & Brooks models have no
+    #     mixed OH or HH interactions. For this behavior, uncomment these lines:
+    pair_coeff  @atom:H  @atom:H   lj/charmm/coul/long   0.00 0.4000
+    pair_coeff  @atom:O  @atom:H   lj/charmm/coul/long   0.00 1.7753
+    #########################################################################
+    #### 2) CHARMM uses an arithmetic mixing-rule for the O-H sigma parameter
+    #pair_coeff @atom:H  @atom:H   lj/charmm/coul/long 0.0460 0.4000
+    #pair_coeff @atom:O  @atom:H   lj/charmm/coul/long 0.0836 1.7753 #arithmetic
+    #########################################################################
+    #### 3) OPLS-AA uses geometric a mixing-fule for the O-H sigma parameter,
+    ####    If you want to use this, uncomment the following two lines:
+    #pair_coeff @atom:H  @atom:H  lj/charmm/coul/long 0.0460 0.4000
+    #pair_coeff @atom:O  @atom:H  lj/charmm/coul/long 0.0836 1.1226 #geometric
+    #########################################################################
+
+    # Define a group for the tip3p water molecules:
+    group tip3p type  @atom:O   @atom:H 
+
+    # Optional: Constrain the angles and distances.
+    #           (Most implementations use this, but it is optional.)
+    fix fShakeTIP3P tip3p shake 0.0001 10 100 b @bond:OH a @angle:HOH
+    # (Remember to "unfix" fShakeTIP3P during minimization.)
+  }
+
+
+  write_once("In Init") {
+    # -- Default styles (for solo "TIP3P_2004" water) --
+    units        real
+    atom_style   full
+
+    pair_style   hybrid lj/charmm/coul/long 10.0 10.5 10.5
+
+    # Note: in the LAMMPS "peptide" example, they use these parameters:
+    # pair_style   hybrid lj/charmm/coul/long 8.0 10.0 10.0
+
+    bond_style   hybrid harmonic
+    angle_style  hybrid harmonic
+    kspace_style pppm 0.0001
+    #pair_modify  mix arithmetic  # LEAVE THIS UNSPECIFIED!
+  }
+
+} # "TIP3P_2004" water molecule type
+
diff --git a/tools/moltemplate/common/trappe1998.lt b/tools/moltemplate/common/trappe1998.lt
new file mode 100644
index 0000000000..1227b2aeba
--- /dev/null
+++ b/tools/moltemplate/common/trappe1998.lt
@@ -0,0 +1,53 @@
+# This file stores complete LAMMPS data for the TraPPE model of saturated
+# hydrocarbon chains.  In this "united-atom" model, each methyl group is 
+# represented by a single atom.  Forces between "atoms" are taken from the 
+# TraPPE force-field. (J Phys Chem B, 1998, volume 102, pp.2569-2577)
+
+TraPPE {
+
+  write_once("Data Masses") {
+    @atom:CH2 14.1707
+    @atom:CH3 15.2507
+    @atom:CH4 16.3307
+  }
+
+  write_once("Data Angles By Type") {
+    @angle:backbone @atom:CH? @atom:CH? @atom:CH? @bond:saturated @bond:saturated
+  }
+
+  write_once("Data Dihedrals By Type") {
+    @dihedral:backbone @atom:CH? @atom:CH? @atom:CH? @atom:CH? @bond:saturated @bond:saturated @bond:saturated
+  }
+
+  write_once("In Settings") {
+    pair_coeff @atom:CH2 @atom:CH2 lj/charmm/coul/charmm 0.091411522 3.95
+    pair_coeff @atom:CH3 @atom:CH3 lj/charmm/coul/charmm 0.194746286 3.75
+    pair_coeff @atom:CH4 @atom:CH4 lj/charmm/coul/charmm 0.294106636 3.73
+    bond_coeff     @bond:saturated    harmonic   120.0   1.54
+    angle_coeff    @angle:backbone    harmonic   62.0022 114
+    dihedral_coeff @dihedral:backbone opls 1.411036 -0.271016 3.145034 0.0
+  }
+
+  # Optional: Create a group corresponding to atoms used by the TraPPE force-
+  #           field.  (This is useful if you mix force-fields together.)
+
+  write_once("In Settings") {
+    group TraPPE type @atom:CH2 @atom:CH3 @atom:CH4
+  }
+
+  write_once("In Init") {
+    # -- Default styles for "TraPPE" --
+    units           real
+    atom_style      full
+    # (Hybrid force field styles were used for portability.)
+    bond_style      hybrid harmonic
+    angle_style     hybrid harmonic
+    dihedral_style  hybrid opls
+    improper_style  none
+    pair_style      hybrid lj/charmm/coul/charmm 9.0 11.0 9.0 11.0
+    pair_modify     mix arithmetic
+    special_bonds   lj 0.0 0.0 0.0
+  }
+
+}  # class TraPPE
+
diff --git a/tools/moltemplate/common/watmw.lt b/tools/moltemplate/common/watmw.lt
new file mode 100644
index 0000000000..c7aaecebbc
--- /dev/null
+++ b/tools/moltemplate/common/watmw.lt
@@ -0,0 +1,54 @@
+# This file stores LAMMPS data for the "mW" water model.
+# (Molinero, V. and Moore, E.B., J. Phys. Chem. B 2009, 113, 4008-4016)
+#
+# In this model, each water molecule is represented by a single "mW" particle.
+# These particles interact with their neighbors via 3-body Stillinger-Weber 
+# forces whose parameters are tuned to mimic directional hydrogen-bonding
+# in liquid water (as well as hexagonal ice, type II ice, and
+# low-density super-cooled liquid/amorphous water phases).
+
+WatMW {
+  write("Data Atoms") {
+    $atom:mW $mol:. @atom:mW 0.0  0.0 0.0 0.0
+  }
+
+  write_once("Data Masses") {
+    @atom:mW 18.02
+  }
+
+  write_once("system.in.sw") {
+  mW mW mW 6.189 2.3925 1.8 23.15 1.2 -0.333333333 7.049556277 0.602224558 4 0 0
+  }
+
+  write_once("In Init") {
+    # -- Default styles for "WatMW" --
+    units           real
+    pair_style      sw
+  }
+
+  write_once("In Settings") {
+    # --Now indicate which atom type(s) are simulated using the "sw" pair style 
+    # -- In this case only one of the atom types is used (the mW water "atom").
+
+    pair_coeff    * * sw system.in.sw mW NULL NULL NULL
+
+    # -- Unfortunately LAMMPS itself does not understand molemlate syntax, so
+    # -- the atoms are identified by order in the list, not by name.  (The "mW" 
+    # -- refers to to an identifier in the system.in.sw file, not watmw.lt.)
+    # -- This command says that the first atom type corresponds to the "mW"
+    # -- atom in system.in.sw, and to ignore the remaining three atom types
+    # -- (correspond to the CH2, CH3, CH4 atom types defined in trappe1998.lt.
+    # --  We don't want to use the "sw" force field for interactions involving 
+    # --  these atom types, so we put "NULL" there.)
+    # -- Note: For this to work, you should probably run moltemplate this way:
+    # --     moltemplate.sh -a "@atom:WatMW/mW 1" system.lt
+    # -- This assigns the atom type named @atom:WatMW/mW to 1  (the first atom)
+  }
+
+  # -- optional --
+
+  write_once("In Settings") {
+    group WatMW type @atom:mW  #(Atoms of this type belong to the "WatMW" group)
+  }
+
+} # WatMW
diff --git a/tools/moltemplate/examples/README.TXT b/tools/moltemplate/examples/README.TXT
new file mode 100644
index 0000000000..e3602541c7
--- /dev/null
+++ b/tools/moltemplate/examples/README.TXT
@@ -0,0 +1,24 @@
+These are examples for the "moltemplate" molecule builder for LAMMPS.
+http://www.moltemplate.org
+
+Each directory contains one or more examples.
+
+Each example directory contains:
+
+   images/              This folder has pictures of the molecules in the system
+   moltemplate_files/   This folder contains LT files and other auxiliary files
+   README_setup.sh      Instructions for how to use moltemplate (executable)
+   README_visualize.txt Instructions for viewing in DATA/DUMP files in VMD
+
+     ...and one or more LAMMPS input scripts with names like
+
+   run.in.min
+   run.in.npt
+   run.in.nvt         
+                      
+You can run these scripts using
+      lmp_linux -i run.in.npt
+(The name of your lammps binary, "lmp_linux" in this example, may vary. 
+ Sometimes, these scripts must be run in a certain order.  For example
+ it may be necessary to run run.in.min to minimize the system before you can use run.in.npt, and later run.in.nvt.  The README_run.sh file in each subdirectory
+ specifies indicates the order.  These files have not been optimized.)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/WARNING.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/WARNING.TXT
new file mode 100644
index 0000000000..9d6d0e1b35
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/WARNING.TXT
@@ -0,0 +1,54 @@
+# -------- WARNING: --------
+
+This directory contains some examples of all-atom simulations using the GAFF
+force field, prepared using moltemplate.
+
+This software is experimental, and the force-fields and equilbration protocols
+have not been tested carefully by me.  There is no gaurantee that simulations
+prepared using moltemplate will reproduce the behavior of AmberTools/AMBER.
+
+# -------- REQUEST FOR HELP: --------
+
+If you notice a problem with these examples, please report it.
+Peer-review is the only way to improve this software (or any software).
+Other suggestions are also welcome!
+
+(Contact jewett.aij@gmail.com, 2013-12-01)
+
+
+--- Charge ---
+
+Some force-fields (such as OPLSAA) can assign charge based on atom type.
+But AMBER simulations, charge is usually assigned using AmberTools which
+typically estimates partial charges using quantum chemistry.
+
+You must assign partial charges to each atom or LAMMPS will crash
+when it discovers your system has no charged particles.
+(To disable this, change the pair_style to lj/cut or something similar.)
+
+You have to assign charge manually, just as you would for an ordinary molecule.
+
+(For example, charges are explicitly assigned to each atom in these files:
+ waterTIP3P+isobutane/moltemplate_files/isobutane.lt
+ hexadecane/moltemplate_files/ch2group.lt
+ hexadecane/moltemplate_files/ch3group.lt)
+
+(How you do this is up to you.  In these examples, I obtained
+partial charges from the OPLSAA parameter file located here:
+http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm)
+
+--- Improper angles ---
+
+I am also uncertain whether the improper angle interactions generated by 
+moltemplate are equivalent to those generated by AmberTools.  (I think they are,
+but I am worried that I might have listed the atom types in the wrong order.)
+
+--- Bloated lammps input scripts ---
+
+LAMMPS input scripts prepared using moltemplate contain the entire contents 
+of the GAFF force-field, even when simulating small systems with just a few
+atom types.
+
+This is harmless, but if you want to get rid of this extra information,
+follow the README instructions in the "optional_cleanup" directories.
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/README.TXT
new file mode 100644
index 0000000000..32252bad09
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/README.TXT
@@ -0,0 +1,24 @@
+
+This is an example of how to use the OPLSAA force-field in LAMMPS
+(using moltemplate.sh and Jason Lambert's oplsaa_moltemplate.py conversion tool)
+
+This example also shows how to use moltemplate in combination with PACKMOL.
+(PACKMOL is a useful program for generating atomic coordinates. In this example,
+ moltemplate.sh is only used to create the topology, force-field and charges,
+ and PACKMOL generates the coordinates, which moltemplate reads (in "step 1").
+ Moltemplate can also be used for generating atomic coordinates, especially
+ for mixing many small molecules together, as we do in this example.  However 
+ I wanted to demonstrate how to combine PACKMOL with moltemplate.sh.
+ In some other scenarios, such as protein solvation, PACKMOL does a much
+ better job than moltemplate.)
+
+As of 2014-4-06, this code has not been tested for accuracy.
+(See the WARNING.TXT file.)
+
+step 1)
+To build the files which LAMMPS needs, follow the instructions in:
+README_setup.sh
+
+step 2)
+To run LAMMPS with these files, follow these instructions:
+README_run.sh
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/README_run.sh b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/README_run.sh
new file mode 100755
index 0000000000..8b01ab92d7
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/README_run.sh
@@ -0,0 +1,39 @@
+# --- Running LAMMPS ---
+# -------- REQUIREMENTS: ---------
+# 1) This example requires building LAMMPS with the "USER-MISC" package.
+#    (because it makes use of "gaff.lt" which uses dihedral_style fourier)
+#    To do this, type "make yes-user-misc" before compiling LAMMPS.
+#   http://lammps.sandia.gov/doc/Section_start.html#start_3
+# -------- PREREQUISITES: --------
+# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
+# input scripts which link to the input scripts and data files
+# you hopefully have created earlier with moltemplate.sh:
+#   system.in.init, system.in.settings, system.data
+# If not, carry out the instructions in "README_setup.sh".
+#
+#  -- Instructions: --
+# If "lmp_linux" is the name of the command you use to invoke lammps,
+# then you would run lammps on these files this way:
+
+
+lmp_linux -i run.in.npt  # minimization and simulation at constant pressure
+lmp_linux -i run.in.nvt  # minimization and simulation at constant volume
+
+#(Note: The constant volume simulation lacks pressure equilibration. These are
+#       completely separate simulations. The results of the constant pressure
+#       simulation might be ignored when beginning the simulation at constant 
+#       volume.  (This is because restart files in LAMMPS don't always work,
+#       and I was spending a lot of time trying to convince people it was a
+#       LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
+#       Read the "run.in.nvt" file to find out how to use the "read_restart"
+#       command to load the results of the pressure-equilibration simulation,
+#       before beginning a constant-volume run.
+
+
+
+
+
+# If you have compiled the MPI version of lammps, you can run lammps in parallel
+#mpirun -np 4 lmp_linux -i run.in.npt
+#mpirun -np 4 lmp_linux -i run.in.nvt
+# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/README_setup.sh
new file mode 100755
index 0000000000..d085370b38
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/README_setup.sh
@@ -0,0 +1,29 @@
+# -------- REQUIREMENTS: ---------
+#  You must define your MOLTEMPLATE_PATH environment variable
+#  and set it to the "common" subdirectory of your moltemplate distribution.
+#  (See the "Installation" section in the moltemplate manual.)
+
+
+
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+  # run moltemplate
+
+  moltemplate.sh system.lt
+
+  # This will generate various files with names ending in *.in* and *.data. 
+  # Move them to the directory where you plan to run LAMMPS (in this case "../")
+  mv -f system.data system.in* ../
+
+  # Optional:
+  # The "./output_ttree/" directory is full of temporary files generated by 
+  # moltemplate.  They can be useful for debugging, but are usually thrown away.
+  rm -rf output_ttree/
+
+  # Optional:
+  # Delete the "oplsaa.lt" file:
+  rm -f oplsaa.lt
+
+
+cd ../
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/README_visualize.txt
new file mode 100644
index 0000000000..019afc1444
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/README_visualize.txt
@@ -0,0 +1,87 @@
+
+ ------- To view a lammps trajectory in VMD --------
+
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.  
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu  Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+   topo readlammpsdata system.data full
+   animate write psf system.psf
+
+2) 
+
+Later, to Load a trajectory in VMD:
+
+  Start VMD
+  Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+  (Don't close the window yet.)
+ -Browse to select the trajectory file.
+  If necessary, for "file type" select: "LAMMPS Trajectory"
+  Load it.
+
+   ----  A note on trajectory format: -----
+If the trajectory is a DUMP file, then make sure the it contains the
+information you need for pbctools (see below.  I've been using this 
+command in my LAMMPS scripts to create the trajectories:
+
+  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
+
+It's a good idea to use an atom_style which supports molecule-ID numbers 
+so that you can assign a molecule-ID number to each atom.  (I think this 
+is needed to wrap atom coordinates without breaking molecules in half.)
+
+Of course, you don't have to save your trajectories in DUMP format, 
+(other formats like DCD work fine)  I just mention dump files 
+because these are the files I'm familiar with.
+
+3) -----  Wrap the coordinates to the unit cell
+          (without cutting the molecules in half)
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu  Extensions->Tk Console
+d) Try entering these commands:
+
+    pbc wrap -compound res -all
+    pbc box
+
+    ----- Optional ----
+    Sometimes the solvent or membrane obscures the view of the solute.
+    It can help to shift the location of the periodic boundary box 
+    To shift the box in the y direction (for example) do this:
+
+    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
+    pbc box -shiftcenterrel {0.0 0.15 0.0}
+
+    Distances are measured in units of box-length fractions, not Angstroms.
+
+    Alternately if you have a solute whose atoms are all of type 1, 
+    then you can also try this to center the box around it:
+
+    pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+4) 
+    You should check if your periodic boundary conditions are too small.
+    To do that:
+       select Graphics->Representations menu option
+       click on the "Periodic" tab, and 
+       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
+
+5) Optional: If you like, change the atom types in the PSF file so 
+   that VMD recognizes the atom types, use something like:
+
+sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
+sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
+sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
+
+(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/moltemplate_files/benzene.lt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/moltemplate_files/benzene.lt
new file mode 100644
index 0000000000..31536f5f28
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/moltemplate_files/benzene.lt
@@ -0,0 +1,49 @@
+
+import "gaff.lt"
+
+# From "gaff.lt":
+# @atom:ca    # Sp2 C in pure aromatic systems
+# @atom:ha    # H bonded to aromatic carbon
+#
+# I looked up the charge of each atom using the OPLSAA parameters
+# from the "oplsaa.prm" file distributed with TINKER
+# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
+# ---------------------------------------------------------------
+# This is NOT how AmberTools assigns charge, and it will NOT
+# reproduce the behavior of AMBER force-fields.
+
+
+Benzene inherits GAFF {
+
+  # atomID   molID  atomType  charge      X       Y      Z
+  write('Data Atoms') {
+    $atom:C1  $mol @atom:ca  -0.115     5.274   1.999  -8.568
+    $atom:C2  $mol @atom:ca  -0.115     6.627   2.018  -8.209
+    $atom:C3  $mol @atom:ca  -0.115     7.366   0.829  -8.202
+    $atom:C4  $mol @atom:ca  -0.115     6.752  -0.379  -8.554
+    $atom:C5  $mol @atom:ca  -0.115     5.399  -0.398  -8.912
+    $atom:C6  $mol @atom:ca  -0.115     4.660   0.791  -8.919
+    $atom:H11  $mol @atom:ha  0.115     4.704   2.916  -8.573
+    $atom:H21  $mol @atom:ha  0.115     7.101   2.950  -7.938
+    $atom:H31  $mol @atom:ha  0.115     8.410   0.844  -7.926
+    $atom:H41  $mol @atom:ha  0.115     7.322  -1.296  -8.548
+    $atom:H51  $mol @atom:ha  0.115     4.925  -1.330  -9.183
+    $atom:H61  $mol @atom:ha  0.115     3.616   0.776  -9.196
+  }
+
+  write('Data Bond List') {
+    $bond:C12  $atom:C1 $atom:C2
+    $bond:C23  $atom:C2 $atom:C3
+    $bond:C34  $atom:C3 $atom:C4
+    $bond:C45  $atom:C4 $atom:C5
+    $bond:C56  $atom:C5 $atom:C6
+    $bond:C61  $atom:C6 $atom:C1
+    $bond:C1H1 $atom:C1 $atom:H11
+    $bond:C2H2 $atom:C2 $atom:H21
+    $bond:C3H3 $atom:C3 $atom:H31
+    $bond:C4H4 $atom:C4 $atom:H41
+    $bond:C5H5 $atom:C5 $atom:H51
+    $bond:C6H6 $atom:C6 $atom:H61
+  }
+
+} # Benzene
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/moltemplate_files/system.lt
new file mode 100644
index 0000000000..002c538dad
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/moltemplate_files/system.lt
@@ -0,0 +1,14 @@
+import "benzene.lt"  # <- defines the "Benzene" molecule type.
+
+
+# Periodic boundary conditions:
+write_once("Data Boundary") {
+   0.0  64.00  xlo xhi
+   0.0  64.00  ylo yhi
+   0.0  64.00  zlo zhi
+}
+
+benzenes  = new Benzene [8].move(8,0,0)
+                        [8].move(0,8,0)
+                        [8].move(0,0,8)
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/optional_cleanup/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/optional_cleanup/README_remove_irrelevant_info.sh
new file mode 100755
index 0000000000..d4494c4507
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/optional_cleanup/README_remove_irrelevant_info.sh
@@ -0,0 +1,52 @@
+  # MOST USERS CAN IGNORE THIS FILE
+  #
+  # Unfortunately, as of 2014-4-19, the system.data and system.in.settings file
+  # which are created by moltemplate.sh contain a lot of irrelevant information,
+  # such as definition of parameters for atom types not present in the current
+  # system.  This extra information takes up about 1 MB.
+  #
+  # This appears to be harmless.
+  # (Loading this extra information does not seem to slow down LAMMPS.)
+  #
+  # --------- OPTIONAL STEPS FOR STRIPPING OUT JUNK ---------
+  #
+  # However if you want to eliminate this junk from these files
+  # For now, we can strip this out using ltemplify.py to build a new .lt file.
+  #
+  # I suggest you do this in a temporary_directory
+
+  mkdir new_lt_file
+  cd new_lt_file/
+
+  # now run ltemplify.py
+
+  ltemplify.py ../system.in.init ../system.in.settings ../system.data > system.lt
+  rm -rf ../system.data ../system.in*  # these old lammps files no longer needed
+
+  # This creates a new .LT file named "system.lt" in the local directory.
+
+  # The ltemplify.py script also does not copy the boundary dimensions.
+  # We must do this manually.
+  # If you did NOT throw away the "Data Boundary" file usually located in
+  # "moltemplate_files/output_ttree/Data Boundary"
+  # then you can copy that information from this file into system.lt
+
+  echo "write_once(\"Data Boundary\") {" >> system.lt
+  cat "../moltemplate_files/output_ttree/Data Boundary" >> system.lt
+  echo "}" >> system.lt
+  echo "" >> system.lt
+  # Now, run moltemplate on this new .LT file.
+  moltemplate.sh system.lt
+  # This will create: "system.data" "system.in.init" "system.in.settings."
+
+  # That's it.  The new "system.data" and system.in.* files should
+  # be ready to run in LAMMPS.
+
+  # Now copy the system.data and system.in.* files to the place where
+  # you plan to run moltemplate
+  mv -f system.data system.in.* ../
+  cd ../
+
+  # Now delete all of the temporary files we generated
+  rm -rf new_lt_file/
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/run.in.npt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/run.in.npt
new file mode 100644
index 0000000000..b2ee94440a
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/run.in.npt
@@ -0,0 +1,72 @@
+# PREREQUISITES:
+#
+#     You must use moltemplate.sh to create 3 files:
+#        system.data  system.in.init  system.in.settings
+#     (Follow the instructions in README_setup.sh, 
+#      or run the file as a script using ./README_setup.sh)
+
+# ------------------------------- Initialization Section --------------------
+
+include         "system.in.init"
+
+# ------------------------------- Atom Definition Section -------------------
+
+read_data       "system.data"
+
+# ------------------------------- Settings Section --------------------------
+
+include         "system.in.settings"
+
+# ------------------------------- Run Section -------------------------------
+
+
+# -- minimization protocol --
+
+minimize 1.0e-4 1.0e-6 100000 400000
+
+# -- simulation protocol --
+
+timestep        1.0
+
+thermo          100
+dump            1 all custom 5000 traj_npt.lammpstrj id mol type x y z ix iy iz
+
+print "---------------------------------------------------------------------------"
+print "First, use Langevin dynamics to randomize the initial shape of the molecules"
+print "---------------------------------------------------------------------------"
+
+
+fix 1 all momentum 100 linear 0 0 0
+fix fxlan all langevin  1000.0 1000.0  5000.0  123456  # temp: 1000 K
+fix fxnve all nve  
+
+run 20000
+unfix fxlan
+unfix fxnve
+
+
+
+print "---------------------------------------------------------------------------"
+print "Optional: use short high pressure run to get rid of small bubbles."
+print "          (In case there are any.  I'm not certain there are."
+print "           Later we will restore ordinary pressure.)"
+print "---------------------------------------------------------------------------"
+fix fxlan all langevin  298.0 298.0  5000  123456  # temp: 298 K
+fix fxnph all nph  iso 500.0 500.0 1000.0   # pressure: 500 barr
+
+run 80000
+unfix fxlan
+unfix fxnph
+
+
+
+print "---------------------------------------------------------------------------"
+print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---"
+print "---------------------------------------------------------------------------"
+# temperature: 298 K, pressure: 1 barr
+fix             fxnpt all npt temp 298.0 298.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
+#thermo_modify  flush yes
+
+run             5000000
+
+write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/run.in.nvt
new file mode 100644
index 0000000000..3901723ddd
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/run.in.nvt
@@ -0,0 +1,51 @@
+# PREREQUISITES:
+#
+#   1) You must use moltemplate.sh to create 3 files:
+#        system.data  system.in.init  system.in.settings
+#      (Follow the instructions in README_setup.sh, 
+#       or run the file as a script using ./README_setup.sh)
+#   2) You must equilibrate the system beforehand using "run.in.npt".
+#      This will create the file "system_after_npt.data" which this file reads.
+#      (Note: I have not verified that this equilibration protocol works well.)
+
+# ------------------------------- Initialization Section --------------------
+
+include         "system.in.init"
+
+# ------------------------------- Atom Definition Section -------------------
+
+# Read the coordinates generated by an earlier NPT simulation
+
+read_data       "system_after_npt.data"
+
+# OPLSAA atom charges are stored in a separate file.
+# Load that file now:
+
+include         "system.in.charges"
+
+# ------------------------------- Settings Section --------------------------
+
+include         "system.in.settings"
+
+
+# (The "write_restart" and "read_restart" commands were buggy in 2012, 
+#  but they should work also.  I prefer "write_data" and "read_data".)
+
+# ------------------------------- Settings Section --------------------------
+
+include         system.in.settings
+
+# ------------------------------- Run Section -------------------------------
+
+# -- simulation protocol --
+
+
+timestep        1.0
+dump            1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz
+fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
+thermo          500
+#thermo_modify  flush yes
+
+run		200000
+
+write_restart   system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/README.TXT
new file mode 100644
index 0000000000..32252bad09
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/README.TXT
@@ -0,0 +1,24 @@
+
+This is an example of how to use the OPLSAA force-field in LAMMPS
+(using moltemplate.sh and Jason Lambert's oplsaa_moltemplate.py conversion tool)
+
+This example also shows how to use moltemplate in combination with PACKMOL.
+(PACKMOL is a useful program for generating atomic coordinates. In this example,
+ moltemplate.sh is only used to create the topology, force-field and charges,
+ and PACKMOL generates the coordinates, which moltemplate reads (in "step 1").
+ Moltemplate can also be used for generating atomic coordinates, especially
+ for mixing many small molecules together, as we do in this example.  However 
+ I wanted to demonstrate how to combine PACKMOL with moltemplate.sh.
+ In some other scenarios, such as protein solvation, PACKMOL does a much
+ better job than moltemplate.)
+
+As of 2014-4-06, this code has not been tested for accuracy.
+(See the WARNING.TXT file.)
+
+step 1)
+To build the files which LAMMPS needs, follow the instructions in:
+README_setup.sh
+
+step 2)
+To run LAMMPS with these files, follow these instructions:
+README_run.sh
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/README_run.sh b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/README_run.sh
new file mode 100755
index 0000000000..8b01ab92d7
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/README_run.sh
@@ -0,0 +1,39 @@
+# --- Running LAMMPS ---
+# -------- REQUIREMENTS: ---------
+# 1) This example requires building LAMMPS with the "USER-MISC" package.
+#    (because it makes use of "gaff.lt" which uses dihedral_style fourier)
+#    To do this, type "make yes-user-misc" before compiling LAMMPS.
+#   http://lammps.sandia.gov/doc/Section_start.html#start_3
+# -------- PREREQUISITES: --------
+# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
+# input scripts which link to the input scripts and data files
+# you hopefully have created earlier with moltemplate.sh:
+#   system.in.init, system.in.settings, system.data
+# If not, carry out the instructions in "README_setup.sh".
+#
+#  -- Instructions: --
+# If "lmp_linux" is the name of the command you use to invoke lammps,
+# then you would run lammps on these files this way:
+
+
+lmp_linux -i run.in.npt  # minimization and simulation at constant pressure
+lmp_linux -i run.in.nvt  # minimization and simulation at constant volume
+
+#(Note: The constant volume simulation lacks pressure equilibration. These are
+#       completely separate simulations. The results of the constant pressure
+#       simulation might be ignored when beginning the simulation at constant 
+#       volume.  (This is because restart files in LAMMPS don't always work,
+#       and I was spending a lot of time trying to convince people it was a
+#       LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
+#       Read the "run.in.nvt" file to find out how to use the "read_restart"
+#       command to load the results of the pressure-equilibration simulation,
+#       before beginning a constant-volume run.
+
+
+
+
+
+# If you have compiled the MPI version of lammps, you can run lammps in parallel
+#mpirun -np 4 lmp_linux -i run.in.npt
+#mpirun -np 4 lmp_linux -i run.in.nvt
+# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/README_setup.sh
new file mode 100755
index 0000000000..3d00e27e90
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/README_setup.sh
@@ -0,0 +1,36 @@
+# -------- REQUIREMENTS: ---------
+#  You must define your MOLTEMPLATE_PATH environment variable
+#  and set it to the "common" subdirectory of your moltemplate distribution.
+#  (See the "Installation" section in the moltemplate manual.)
+
+# Create LAMMPS input files this way:
+
+cd moltemplate_files
+
+  # run moltemplate
+
+  moltemplate.sh system.lt
+
+  # This will generate various files with names ending in *.in* and *.data. 
+  # These files are the input files directly read by LAMMPS.  Move them to 
+  # the parent directory (or wherever you plan to run the simulation).
+  mv -f system.data system.in* ../
+
+  # Optional:
+  # The "./output_ttree/" directory is full of temporary files generated by 
+  # moltemplate.  They can be useful for debugging, but are usually thrown away
+  #rm -rf output_ttree/
+
+cd ../
+
+
+
+
+
+# Optional:
+# Note: The system.data and system.in.settings files contain extra information
+# for atoms defined in GAFF which you are not using in this simulation.  This
+# is harmless, but if you to delete this information from your 
+# system.in.settings and system.in.data files, follow the instructions in
+# this script: "optional_cleanup/README_remove_irrelevant_info.sh"
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/README_visualize.txt
new file mode 100644
index 0000000000..019afc1444
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/README_visualize.txt
@@ -0,0 +1,87 @@
+
+ ------- To view a lammps trajectory in VMD --------
+
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.  
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu  Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+   topo readlammpsdata system.data full
+   animate write psf system.psf
+
+2) 
+
+Later, to Load a trajectory in VMD:
+
+  Start VMD
+  Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+  (Don't close the window yet.)
+ -Browse to select the trajectory file.
+  If necessary, for "file type" select: "LAMMPS Trajectory"
+  Load it.
+
+   ----  A note on trajectory format: -----
+If the trajectory is a DUMP file, then make sure the it contains the
+information you need for pbctools (see below.  I've been using this 
+command in my LAMMPS scripts to create the trajectories:
+
+  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
+
+It's a good idea to use an atom_style which supports molecule-ID numbers 
+so that you can assign a molecule-ID number to each atom.  (I think this 
+is needed to wrap atom coordinates without breaking molecules in half.)
+
+Of course, you don't have to save your trajectories in DUMP format, 
+(other formats like DCD work fine)  I just mention dump files 
+because these are the files I'm familiar with.
+
+3) -----  Wrap the coordinates to the unit cell
+          (without cutting the molecules in half)
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu  Extensions->Tk Console
+d) Try entering these commands:
+
+    pbc wrap -compound res -all
+    pbc box
+
+    ----- Optional ----
+    Sometimes the solvent or membrane obscures the view of the solute.
+    It can help to shift the location of the periodic boundary box 
+    To shift the box in the y direction (for example) do this:
+
+    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
+    pbc box -shiftcenterrel {0.0 0.15 0.0}
+
+    Distances are measured in units of box-length fractions, not Angstroms.
+
+    Alternately if you have a solute whose atoms are all of type 1, 
+    then you can also try this to center the box around it:
+
+    pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+4) 
+    You should check if your periodic boundary conditions are too small.
+    To do that:
+       select Graphics->Representations menu option
+       click on the "Periodic" tab, and 
+       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
+
+5) Optional: If you like, change the atom types in the PSF file so 
+   that VMD recognizes the atom types, use something like:
+
+sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
+sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
+sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
+
+(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/images/benzene.jpg b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/images/benzene.jpg
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diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/images/ethylene.jpg b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/images/ethylene.jpg
new file mode 100644
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diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/moltemplate_files/benzene.lt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/moltemplate_files/benzene.lt
new file mode 100644
index 0000000000..f4a560ad03
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/moltemplate_files/benzene.lt
@@ -0,0 +1,47 @@
+import "gaff.lt"
+
+# The "gaff.lt" file is usually located in $MOLTEMPLATE_PATH (and is 
+# distributed with moltemplate. See the "Installation" section in the manual.)
+# It contains definitions of the atoms "ca", "ha", as well as the bonded
+# and non-bonded interactions between them (and many other atoms).
+#
+# Moltemplate is only a simple text manipulation tool.  It cannot
+# calculate atomic charge using quantom chemistry methods.
+# Atom charges for this example were taken from the OPLSAA force field file:
+# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
+# However, normally simulations in AMBER are assigned charges using the
+# "HF/6-31G* RESP2" or "AM1-BCC3" methods using AmberTools.
+
+Benzene inherits GAFF {
+
+  write('Data Atoms') {
+    $atom:C1  $mol @atom:ca   0.115    5.274   1.999  -8.568
+    $atom:C2  $mol @atom:ca   0.115    6.627   2.018  -8.209
+    $atom:C3  $mol @atom:ca   0.115    7.366   0.829  -8.202
+    $atom:C4  $mol @atom:ca   0.115    6.752  -0.379  -8.554
+    $atom:C5  $mol @atom:ca   0.115    5.399  -0.398  -8.912
+    $atom:C6  $mol @atom:ca   0.115    4.660   0.791  -8.919
+    $atom:H11  $mol @atom:ha  -0.115    4.704   2.916  -8.573
+    $atom:H21  $mol @atom:ha  -0.115    7.101   2.950  -7.938
+    $atom:H31  $mol @atom:ha  -0.115    8.410   0.844  -7.926
+    $atom:H41  $mol @atom:ha  -0.115    7.322  -1.296  -8.548
+    $atom:H51  $mol @atom:ha  -0.115    4.925  -1.330  -9.183
+    $atom:H61  $mol @atom:ha  -0.115    3.616   0.776  -9.196
+  }
+
+  write('Data Bond List') {
+    $bond:C12  $atom:C1 $atom:C2
+    $bond:C23  $atom:C2 $atom:C3
+    $bond:C34  $atom:C3 $atom:C4
+    $bond:C45  $atom:C4 $atom:C5
+    $bond:C56  $atom:C5 $atom:C6
+    $bond:C61  $atom:C6 $atom:C1
+    $bond:C1H1 $atom:C1 $atom:H11
+    $bond:C2H2 $atom:C2 $atom:H21
+    $bond:C3H3 $atom:C3 $atom:H31
+    $bond:C4H4 $atom:C4 $atom:H41
+    $bond:C5H5 $atom:C5 $atom:H51
+    $bond:C6H6 $atom:C6 $atom:H61
+  }
+
+} # Benzene
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/moltemplate_files/charges_come_from_OPLSAA/oplsaa_subset.prm b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/moltemplate_files/charges_come_from_OPLSAA/oplsaa_subset.prm
new file mode 100644
index 0000000000..8493a39f6c
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/moltemplate_files/charges_come_from_OPLSAA/oplsaa_subset.prm
@@ -0,0 +1,94 @@
+# This is a modified version of the file "oplsaa.prm" distributed with TINKER
+# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
+# In this version, all of the lines beginning with "atom" have been deleted 
+# except for the atom types we will be using in this simulation
+#
+# If you use this file, please also cite the software this file comes from:
+#
+# Ponder, J. W., and Richards, F. M. J. Comput. Chem. (1987) 8(7), 1016-1024
+# "An efficient newton�like method for molecular mechanics energy 
+#  minimization of large molecules." 
+#
+# Ponder, J. W, (2004) 
+# "TINKER: Software tools for molecular design"
+# http://dasher.wustl.edu/tinker/
+
+      ##############################
+      ##                          ##
+      ##  Force Field Definition  ##
+      ##                          ##
+      ##############################
+
+
+forcefield              OPLS-AA
+
+vdwindex                TYPE
+vdwtype                 LENNARD-JONES
+radiusrule              GEOMETRIC
+radiustype              SIGMA
+radiussize              DIAMETER
+epsilonrule             GEOMETRIC
+vdw-14-scale            2.0
+chg-14-scale            2.0
+electric                332.06
+dielectric              1.0
+
+
+      #############################
+      ##                         ##
+      ##  Literature References  ##
+      ##                         ##
+      #############################
+
+
+The parameters supplied with TINKER are from "OPLS All-Atom Parameters
+for Organic Molecules, Ions, Peptides & Nucleic Acids, July 2008" as
+provided by W. L. Jorgensen, Yale University during June 2009. These
+parameters are taken from those distributed with BOSS Version 4.8.
+
+Note that "atom type" numbers and not "atom class" numbers are used
+to index van der Waals parameters, see the "vdwindex" keyword above
+
+The atom types with (UA) in the description are "united atom" values,
+ie, OPLS-UA, where any nonpolar hydrogen atoms are combined onto their
+attached atoms. All other parameters are "all-atom", OPLS-AA, including
+explicit hydrogen atoms.
+
+
+      #############################
+      ##                         ##
+      ##  Atom Type Definitions  ##
+      ##                         ##
+      #############################
+
+
+atom         88   47    CM    "Alkene H2-C="                 6    12.011    3
+atom         89   46    HC    "Alkene H-C="                  1     1.008    1
+atom         90   48    CA    "Aromatic C"                   6    12.011    3
+atom         91   49    HA    "Aromatic H-C"                 1     1.008    1
+
+
+      ################################
+      ##                            ##
+      ##  Van der Waals Parameters  ##
+      ##                            ##
+      ################################
+
+
+vdw          88               3.5500     0.0760
+vdw          89               2.4200     0.0300
+vdw          90               3.5500     0.0700
+vdw          91               2.4200     0.0300
+
+
+      ########################################
+      ##                                    ##
+      ##  Atomic Partial Charge Parameters  ##
+      ##                                    ##
+      ########################################
+
+
+charge       88              -0.2300
+charge       89               0.1150
+charge       90              -0.1150
+charge       91               0.1150
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/moltemplate_files/ethylene.lt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/moltemplate_files/ethylene.lt
new file mode 100644
index 0000000000..2b1c759218
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/moltemplate_files/ethylene.lt
@@ -0,0 +1,38 @@
+import "gaff.lt"
+
+# The "gaff.lt" file is usually located in $MOLTEMPLATE_PATH (and is 
+# distributed with moltemplate. See the "Installation" section in the manual.)
+# It contains definitions of the atoms "c2", "hc", as well as the bonded
+# and non-bonded interactions between them (and many other atoms).
+#
+# Moltemplate is only a simple text manipulation tool.  It cannot
+# calculate atomic charge using quantom chemistry methods.
+# Atom charges for this example were taken from the OPLSAA force field file:
+# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
+# However, normally simulations in AMBER are assigned charges using the
+# "HF/6-31G* RESP2" or "AM1-BCC3" methods using AmberTools.
+
+
+Ethylene inherits GAFF {
+
+  # atom-id  mol-id  atom-type charge      X         Y        Z
+
+  write('Data Atoms') {
+    $atom:C1  $mol @atom:c2  -0.23  -0.6695    0.000000  0.000000
+    $atom:C2  $mol @atom:c2  -0.23   0.6695    0.000000  0.000000
+    $atom:H11 $mol @atom:hc  0.115  -1.234217 -0.854458  0.000000
+    $atom:H12 $mol @atom:hc  0.115  -1.234217  0.854458  0.000000
+    $atom:H21 $mol @atom:hc  0.115   1.234217 -0.854458  0.000000
+    $atom:H22 $mol @atom:hc  0.115   1.234217  0.854458  0.000000
+  }
+
+  write('Data Bond List') {
+    $bond:C12  $atom:C1 $atom:C2
+    $bond:C1H1 $atom:C1 $atom:H11
+    $bond:C1H2 $atom:C1 $atom:H12
+    $bond:C2H1 $atom:C2 $atom:H21
+    $bond:C2H2 $atom:C2 $atom:H22
+  }
+
+} # Ethylene
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/moltemplate_files/system.lt
new file mode 100644
index 0000000000..f9984a1bb8
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/moltemplate_files/system.lt
@@ -0,0 +1,29 @@
+import "ethylene.lt"  # <- defines the "Ethylene" molecule type.
+import "benzene.lt"   # <- defines the "Benzene" molecule type.
+
+
+# Periodic boundary conditions:
+write_once("Data Boundary") {
+   0.0  80.00  xlo xhi
+   0.0  80.00  ylo yhi
+   0.0  80.00  zlo zhi
+}
+
+# Create 1000 ethylenes and 500 benzenes
+
+ethylenes = new Ethylene[10].move(8.0, 0, 0)
+                        [10].move(0, 8.0, 0)
+                        [10].move(0, 0, 8.0)
+
+benzenes  = new Benzene[10].move(8.0, 0, 0)
+                       [10].move(0, 8.0, 0)
+                       [5].move(0, 0, 16.0)
+
+# Now shift the positions of all of the benzene molecules, 
+# to reduce the chance that they overlap with the ethylene molecules.
+
+benzenes[*][*][*].move(4.0, 4.0, 4.0)
+
+# Note: There is also an example in the OPLSAA directory which shows how to
+#       generate the coordinates using PACKMOL.  That allows us to omit all of
+#       the coordinates and .move() commands.  (This works with AMBER/GAFF too.)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/optional_cleanup/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/optional_cleanup/README_remove_irrelevant_info.sh
new file mode 100755
index 0000000000..d4494c4507
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/optional_cleanup/README_remove_irrelevant_info.sh
@@ -0,0 +1,52 @@
+  # MOST USERS CAN IGNORE THIS FILE
+  #
+  # Unfortunately, as of 2014-4-19, the system.data and system.in.settings file
+  # which are created by moltemplate.sh contain a lot of irrelevant information,
+  # such as definition of parameters for atom types not present in the current
+  # system.  This extra information takes up about 1 MB.
+  #
+  # This appears to be harmless.
+  # (Loading this extra information does not seem to slow down LAMMPS.)
+  #
+  # --------- OPTIONAL STEPS FOR STRIPPING OUT JUNK ---------
+  #
+  # However if you want to eliminate this junk from these files
+  # For now, we can strip this out using ltemplify.py to build a new .lt file.
+  #
+  # I suggest you do this in a temporary_directory
+
+  mkdir new_lt_file
+  cd new_lt_file/
+
+  # now run ltemplify.py
+
+  ltemplify.py ../system.in.init ../system.in.settings ../system.data > system.lt
+  rm -rf ../system.data ../system.in*  # these old lammps files no longer needed
+
+  # This creates a new .LT file named "system.lt" in the local directory.
+
+  # The ltemplify.py script also does not copy the boundary dimensions.
+  # We must do this manually.
+  # If you did NOT throw away the "Data Boundary" file usually located in
+  # "moltemplate_files/output_ttree/Data Boundary"
+  # then you can copy that information from this file into system.lt
+
+  echo "write_once(\"Data Boundary\") {" >> system.lt
+  cat "../moltemplate_files/output_ttree/Data Boundary" >> system.lt
+  echo "}" >> system.lt
+  echo "" >> system.lt
+  # Now, run moltemplate on this new .LT file.
+  moltemplate.sh system.lt
+  # This will create: "system.data" "system.in.init" "system.in.settings."
+
+  # That's it.  The new "system.data" and system.in.* files should
+  # be ready to run in LAMMPS.
+
+  # Now copy the system.data and system.in.* files to the place where
+  # you plan to run moltemplate
+  mv -f system.data system.in.* ../
+  cd ../
+
+  # Now delete all of the temporary files we generated
+  rm -rf new_lt_file/
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/run.in.npt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/run.in.npt
new file mode 100644
index 0000000000..9e529624d5
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/run.in.npt
@@ -0,0 +1,53 @@
+# PREREQUISITES:
+#
+#     You must use moltemplate.sh to create 3 files:
+#        system.data  system.in.init  system.in.settings
+#     (Follow the instructions in README_setup.sh, 
+#      or run the file as a script using ./README_setup.sh)
+
+# ------------------------------- Initialization Section --------------------
+
+include         "system.in.init"
+
+# ------------------------------- Atom Definition Section -------------------
+
+read_data       "system.data"
+
+# ------------------------------- Settings Section --------------------------
+
+include         "system.in.settings"
+
+# ------------------------------- Run Section -------------------------------
+
+
+# -- minimization protocol --
+
+minimize 1.0e-4 1.0e-6 100000 400000
+
+# -- simulation protocol --
+
+timestep        1.0
+
+print "---------------------------------------------------------------------------"
+print "First, use Langevin dynamics to randomize the initial shape of the molecules"
+print "(This is not really necessary, but it seems to speed up equilibration.)"
+print "---------------------------------------------------------------------------"
+
+fix fxlan all langevin  300.0 300.0  120  123456  # temp: 300 K
+fix fxnph all nph  iso 50.0 50.0 1000.0   # pressure: 50 barr
+run 2000
+unfix fxlan
+unfix fxnph
+
+print "---------------------------------------------------------------------------"
+print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---"
+print "---------------------------------------------------------------------------"
+dump            1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz
+# temperature: 300 K, pressure: 50 barr
+fix             fxnpt all npt temp 300.0 300.0 100.0 iso 50.0 50.0 1000.0 drag 1.0
+thermo          100
+#thermo_modify  flush yes
+
+run             100000
+
+write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/run.in.nvt
new file mode 100644
index 0000000000..15283ff82b
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/run.in.nvt
@@ -0,0 +1,46 @@
+# PREREQUISITES:
+#
+#   1) You must use moltemplate.sh to create 3 files:
+#        system.data  system.in.init  system.in.settings
+#      (Follow the instructions in README_setup.sh, 
+#       or run the file as a script using ./README_setup.sh)
+#   2) You must equilibrate the system beforehand using "run.in.npt".
+#      This will create the file "system_after_npt.data" which this file reads.
+#      (Note: I have not verified that this equilibration protocol works well.)
+
+# ------------------------------- Initialization Section --------------------
+
+include         "system.in.init"
+
+# ------------------------------- Atom Definition Section -------------------
+
+# Read the coordinates generated by an earlier NPT simulation
+
+read_data       "system_after_npt.data"
+
+# ------------------------------- Settings Section --------------------------
+
+include         "system.in.settings"
+
+
+# (The "write_restart" and "read_restart" commands were buggy in 2012, 
+#  but they should work also.  I prefer "write_data" and "read_data".)
+
+# ------------------------------- Settings Section --------------------------
+
+include         system.in.settings
+
+# ------------------------------- Run Section -------------------------------
+
+# -- simulation protocol --
+
+
+timestep        1.0
+dump            1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz
+fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
+thermo          500
+#thermo_modify  flush yes
+
+run		200000
+
+write_data   system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/README.TXT
new file mode 100644
index 0000000000..64ec594c6e
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/README.TXT
@@ -0,0 +1,44 @@
+This example is a simple simulation of 288 hexadecane molecules in a box at
+room temperature and atmospheric pressure.  Please read the WARNING.TXT file.
+
+-------- REQUIREMENTS: ---------
+This example requires building LAMMPS with the "USER-MISC" package.
+(because it uses dihedral_style fourier)
+To do this, type "make yes-user-misc" before compiling LAMMPS.
+http://lammps.sandia.gov/doc/Section_start.html#start_3
+
+More detailed instructions on how to build LAMMPS input files and 
+run a short simulation are provided in other README files:
+
+step 1) to setup the LAMMPS input files, run this file:
+README_setup.sh
+
+      (Currently there is a bug which makes this step slow.
+       I'll fix it later -Andrew 2013-10-15.)
+
+step 2) to run LAMMPS, follow the instructions in this file:
+README_run.sh
+
+------------ NOTE: There are two versions of this example. ----------------
+
+Both examples use the same force-field parameters.
+
+1)
+In this version, the force-field parameters are loaded from the "gaff.lt" file
+(located in the "common" subdirectory).
+This frees the user from the drudgery of manually specifying all of these
+force-field details for every molecule.  (However, the user must be careful
+to choose @atom-type names which match AMBER GAFF conventions,
+such as the "c3" and "h1" atoms, in this example.)
+
+2)
+Alternately, there is another "hexadecane" example in the "all_atom_examples"
+directory.  In that example, force-field parameters are loaded from a file
+named "alkanes.lt" (instead of "gaff.lt").  The "alkanes.lt" file contains 
+only the excerpts from "gaff.lt" which are relevant to the hydrocarbon
+molcules used in that example.  ("gaff.lt" contains parameters for most
+small organic molecules, not just hydrocarbons.)
+In this way, by editing "alkanes.lt", the user can manually control all of the
+force-field details in the simulation.  (Without feeling as though they are 
+relying on some kind of mysterious "black box" to do it for them.)
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/README_run.sh b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/README_run.sh
new file mode 100755
index 0000000000..8b01ab92d7
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/README_run.sh
@@ -0,0 +1,39 @@
+# --- Running LAMMPS ---
+# -------- REQUIREMENTS: ---------
+# 1) This example requires building LAMMPS with the "USER-MISC" package.
+#    (because it makes use of "gaff.lt" which uses dihedral_style fourier)
+#    To do this, type "make yes-user-misc" before compiling LAMMPS.
+#   http://lammps.sandia.gov/doc/Section_start.html#start_3
+# -------- PREREQUISITES: --------
+# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
+# input scripts which link to the input scripts and data files
+# you hopefully have created earlier with moltemplate.sh:
+#   system.in.init, system.in.settings, system.data
+# If not, carry out the instructions in "README_setup.sh".
+#
+#  -- Instructions: --
+# If "lmp_linux" is the name of the command you use to invoke lammps,
+# then you would run lammps on these files this way:
+
+
+lmp_linux -i run.in.npt  # minimization and simulation at constant pressure
+lmp_linux -i run.in.nvt  # minimization and simulation at constant volume
+
+#(Note: The constant volume simulation lacks pressure equilibration. These are
+#       completely separate simulations. The results of the constant pressure
+#       simulation might be ignored when beginning the simulation at constant 
+#       volume.  (This is because restart files in LAMMPS don't always work,
+#       and I was spending a lot of time trying to convince people it was a
+#       LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
+#       Read the "run.in.nvt" file to find out how to use the "read_restart"
+#       command to load the results of the pressure-equilibration simulation,
+#       before beginning a constant-volume run.
+
+
+
+
+
+# If you have compiled the MPI version of lammps, you can run lammps in parallel
+#mpirun -np 4 lmp_linux -i run.in.npt
+#mpirun -np 4 lmp_linux -i run.in.nvt
+# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/README_setup.sh
new file mode 100755
index 0000000000..3d00e27e90
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/README_setup.sh
@@ -0,0 +1,36 @@
+# -------- REQUIREMENTS: ---------
+#  You must define your MOLTEMPLATE_PATH environment variable
+#  and set it to the "common" subdirectory of your moltemplate distribution.
+#  (See the "Installation" section in the moltemplate manual.)
+
+# Create LAMMPS input files this way:
+
+cd moltemplate_files
+
+  # run moltemplate
+
+  moltemplate.sh system.lt
+
+  # This will generate various files with names ending in *.in* and *.data. 
+  # These files are the input files directly read by LAMMPS.  Move them to 
+  # the parent directory (or wherever you plan to run the simulation).
+  mv -f system.data system.in* ../
+
+  # Optional:
+  # The "./output_ttree/" directory is full of temporary files generated by 
+  # moltemplate.  They can be useful for debugging, but are usually thrown away
+  #rm -rf output_ttree/
+
+cd ../
+
+
+
+
+
+# Optional:
+# Note: The system.data and system.in.settings files contain extra information
+# for atoms defined in GAFF which you are not using in this simulation.  This
+# is harmless, but if you to delete this information from your 
+# system.in.settings and system.in.data files, follow the instructions in
+# this script: "optional_cleanup/README_remove_irrelevant_info.sh"
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/README_visualize.txt
new file mode 100644
index 0000000000..019afc1444
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/README_visualize.txt
@@ -0,0 +1,87 @@
+
+ ------- To view a lammps trajectory in VMD --------
+
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.  
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu  Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+   topo readlammpsdata system.data full
+   animate write psf system.psf
+
+2) 
+
+Later, to Load a trajectory in VMD:
+
+  Start VMD
+  Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+  (Don't close the window yet.)
+ -Browse to select the trajectory file.
+  If necessary, for "file type" select: "LAMMPS Trajectory"
+  Load it.
+
+   ----  A note on trajectory format: -----
+If the trajectory is a DUMP file, then make sure the it contains the
+information you need for pbctools (see below.  I've been using this 
+command in my LAMMPS scripts to create the trajectories:
+
+  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
+
+It's a good idea to use an atom_style which supports molecule-ID numbers 
+so that you can assign a molecule-ID number to each atom.  (I think this 
+is needed to wrap atom coordinates without breaking molecules in half.)
+
+Of course, you don't have to save your trajectories in DUMP format, 
+(other formats like DCD work fine)  I just mention dump files 
+because these are the files I'm familiar with.
+
+3) -----  Wrap the coordinates to the unit cell
+          (without cutting the molecules in half)
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu  Extensions->Tk Console
+d) Try entering these commands:
+
+    pbc wrap -compound res -all
+    pbc box
+
+    ----- Optional ----
+    Sometimes the solvent or membrane obscures the view of the solute.
+    It can help to shift the location of the periodic boundary box 
+    To shift the box in the y direction (for example) do this:
+
+    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
+    pbc box -shiftcenterrel {0.0 0.15 0.0}
+
+    Distances are measured in units of box-length fractions, not Angstroms.
+
+    Alternately if you have a solute whose atoms are all of type 1, 
+    then you can also try this to center the box around it:
+
+    pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+4) 
+    You should check if your periodic boundary conditions are too small.
+    To do that:
+       select Graphics->Representations menu option
+       click on the "Periodic" tab, and 
+       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
+
+5) Optional: If you like, change the atom types in the PSF file so 
+   that VMD recognizes the atom types, use something like:
+
+sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
+sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
+sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
+
+(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/WARNING.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/WARNING.TXT
new file mode 100644
index 0000000000..def26ba765
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/WARNING.TXT
@@ -0,0 +1,16 @@
+# -------- WARNING: --------
+
+This software is experimental, and the force-fields and equilbration protocols
+have not been tested carefully by me.  There is no gaurantee that the simulation
+will reproduce the behavior of real hexadecane molecules, 
+(or even of hexadecane molecules simulated using AMBER, which should
+ be using the same force-field).
+
+# -------- REQUEST FOR HELP: --------
+
+However, if you notice a problem with this example, please report it.
+I confess I do not have a lot of experience running all-atom simulations.
+Peer-review is the only way to improve this software (or any software).
+Other suggestions are also welcome!
+
+(Contact jewett.aij@gmail.com, 2013-10-16)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg
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diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/moltemplate_files/ch2group.lt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/moltemplate_files/ch2group.lt
new file mode 100644
index 0000000000..69978eecae
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/moltemplate_files/ch2group.lt
@@ -0,0 +1,59 @@
+
+import "gaff.lt"    # <-- defines the "GAFF" force field
+
+
+# The "gaff.lt" file is usually located in $MOLTEMPLATE_PATH (and is 
+# distributed with moltemplate. See the "Installation" section in the manual.)
+# It contains definitions of the atoms "c3", "hc", as well as the force-field
+# parameters for bonded and non-bonded interactions between them 
+# (and many other atoms).
+
+# Atom charges were taken from the OPLSAA force field file:
+# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
+
+
+CH2 inherits GAFF {
+
+  # atom-id  mol-id atom-type  charge    x        y                z
+
+  write("Data Atoms") {
+    $atom:C  $mol:... @atom:c3 -0.120  0.000  0.000             0.000
+    $atom:H1 $mol:... @atom:hc  0.060  0.000  0.63104384422426  0.892430762954
+    $atom:H2 $mol:... @atom:hc  0.060  0.000  0.63104384422426 -0.892430762954
+  }
+
+  #  Note: The "..." in "$mol:..." tells moltemplate that this molecule may
+  #        be a part of a larger molecule, and (if so) to use the larger
+  #        parent object's molecule id number as it's own.
+  #        The CH2 group is part of the Hexadecane molecule.
+
+  # Now specify which pairs of atoms are bonded:
+  write('Data Bond List') {
+    $bond:CH1 $atom:C $atom:H1
+    $bond:CH2 $atom:C $atom:H2
+  }
+
+} # CH2
+
+
+# Optional: Shift all the coordinates in the +Y direction by 0.4431163.
+#           This way, the carbon atom is no longer located at 0,0,0, but the
+#           axis of an alkane chain containing this monomer is at 0,0,0.
+#           (This makes it more convenient to construct a polymer later.
+#            If this is confusing, then simply add 0.4431163 to the Y 
+#            coordinates in the "Data Atoms" section above.)
+
+CH2.move(0,0.4431163,0)
+
+
+
+
+######### (scratchwork calculations for the atomic coordinates) #########
+# Lcc = 1.5350 # length of the C-C bond (Sp3)
+# Lch = 1.0930 # length of the C-H bond
+# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
+# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
+# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
+#                             # 0.5*DeltaYc = 0.4431163316030377
+# DeltaZh = Lch*sin(theta/2)  # = 0.8924307629540046
+# DeltaYh = Lch*cos(theta/2)  # = 0.6310438442242609
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/moltemplate_files/ch3group.lt
new file mode 100644
index 0000000000..ef431f8d75
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/moltemplate_files/ch3group.lt
@@ -0,0 +1,65 @@
+import "gaff.lt"    # <-- defines the "GAFF" force field
+
+
+# The "gaff.lt" file is usually located in $MOLTEMPLATE_PATH (and is 
+# distributed with moltemplate. See the "Installation" section in the manual.)
+# It contains definitions of the atoms "c3", "hc", as well as the force-field
+# parameters for bonded and non-bonded interactions between them 
+# (and many other atoms).
+#
+# Moltemplate is only a simple text manipulation tool.  It cannot
+# calculate atomic charge using quantom chemistry methods.
+# Atom charges for this example were taken from the OPLSAA force field file:
+# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
+# However, normally simulations in AMBER are assigned charges using the
+# "HF/6-31G* RESP2" or "AM1-BCC3" methods using AmberTools.
+
+
+CH3 inherits GAFF {
+
+  # atom-id  mol-id atom-type  charge     x             y                z
+
+  write("Data Atoms") {
+    $atom:C  $mol:... @atom:c3 -0.180   0.000000     0.000000          0.000000
+    $atom:H1 $mol:... @atom:hc  0.060   0.000000   0.6310438442242609 0.8924307629540046
+    $atom:H2 $mol:... @atom:hc  0.060   0.000000   0.6310438442242609 -0.8924307629540046
+    $atom:H3 $mol:... @atom:hc  0.060  -0.8924307629540046 -0.6310438442242609 0.000000
+  }
+
+  #  Note: The "..." in "$mol:..." tells moltemplate that this molecule may
+  #        be a part of a larger molecule, and (if so) to use the larger
+  #        parent object's molecule id number as it's own.
+  #        The CH3 group is part of the Hexadecane molecule.
+
+  # Now specify which pairs of atoms are bonded:
+  write('Data Bond List') {
+    $bond:CH1 $atom:C $atom:H1
+    $bond:CH2 $atom:C $atom:H2
+    $bond:CH3 $atom:C $atom:H3
+  }
+
+} # CH3
+
+
+# Optional: Shift all the coordinates in the +Y direction by 0.4431163.
+#           This way, the carbon atom is no longer located at 0,0,0, but the
+#           axis of an alkane chain containing this monomer is at 0,0,0.
+#           (This makes it more convenient to construct a polymer later.
+#            If this is confusing, then simply add 0.4431163 to the Y 
+#            coordinates in the "Data Atoms" section above.)
+
+CH3.move(0,0.4431163,0)
+
+
+
+
+######### (scratchwork calculations for the atomic coordinates) #########
+# Lcc = 1.5350 # length of the C-C bond (Sp3)
+# Lch = 1.0930 # length of the C-H bond
+# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
+# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
+# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
+#                             # 0.5*DeltaYc = 0.4431163316030377
+# DeltaZh = Lch*sin(theta/2)  # = 0.8924307629540046
+# DeltaYh = Lch*cos(theta/2)  # = 0.6310438442242609
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/moltemplate_files/hexadecane.lt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/moltemplate_files/hexadecane.lt
new file mode 100644
index 0000000000..d28502f486
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/moltemplate_files/hexadecane.lt
@@ -0,0 +1,89 @@
+# This example looks complicated because I split the
+# hexadecane molecule into individual CH2 and CH3 monomers.
+#
+# I defined it this way so that you can easily modify 
+# it to change the length of the alkane chain.
+
+
+import "gaff.lt"     # load the "GAFF" force-field information
+import "ch2group.lt"      # load the definition of the "CH2" object
+import "ch3group.lt"      # load the definition of the "CH3" object
+
+
+
+Hexadecane inherits GAFF {
+
+
+  create_var {$mol}  # optional:force all monomers to share the same molecule-ID
+
+
+  # Now create an array of 16 "CH2" objects distributed along the X axis
+
+  monomers = new CH2 [16].rot(180,1,0,0).move(1.2533223,0,0)
+
+  #   Each monomer is rotated 180 degrees with respect to the previous
+  #   monomer, and then moved 1.2533223 Angstroms down the X axis.
+
+  # ---- Now, modify the ends: ---
+  # Delete the CH2 groups at the beginning and end, and replace them with CH3.
+  # (Note: Alternately, instead of deleting the CH2 groups at each end, you
+  #  could modify them by adding an extra hydrogen atom to those carbons.)
+
+  delete monomers[0]
+  delete monomers[15]
+  monomers[0] = new CH3
+  monomers[15] = new CH3
+
+  # Move the CH3 groups to the correct location at either end of the chain:
+
+  monomers[15].rot(180.0,0,0,1).move(18.7998345,0,0)
+
+  # Note: 18.7998345 = (16-1) * 1.2533223
+
+
+  # Now add a list of bonds connecting the carbon atoms together:
+
+  write('Data Bond List') {
+    $bond:b1  $atom:monomers[0]/C $atom:monomers[1]/C
+    $bond:b2  $atom:monomers[1]/C $atom:monomers[2]/C
+    $bond:b3  $atom:monomers[2]/C $atom:monomers[3]/C
+    $bond:b4  $atom:monomers[3]/C $atom:monomers[4]/C
+    $bond:b5  $atom:monomers[4]/C $atom:monomers[5]/C
+    $bond:b6  $atom:monomers[5]/C $atom:monomers[6]/C
+    $bond:b7  $atom:monomers[6]/C $atom:monomers[7]/C
+    $bond:b8  $atom:monomers[7]/C $atom:monomers[8]/C
+    $bond:b9  $atom:monomers[8]/C $atom:monomers[9]/C
+    $bond:b10  $atom:monomers[9]/C $atom:monomers[10]/C
+    $bond:b11  $atom:monomers[10]/C $atom:monomers[11]/C
+    $bond:b12  $atom:monomers[11]/C $atom:monomers[12]/C
+    $bond:b13  $atom:monomers[12]/C $atom:monomers[13]/C
+    $bond:b14  $atom:monomers[13]/C $atom:monomers[14]/C
+    $bond:b15  $atom:monomers[14]/C $atom:monomers[15]/C
+  }
+
+} # Hexadecane
+
+
+
+
+
+
+
+
+
+
+######### (scratchwork calculations for the atomic coordinates) #########
+#
+#   1.2533223 = DeltaXc   = how far each CH2 group is shifted along 
+#                           the X axis (in Angstoms).
+#   0.4431163 = DeltaYc/2 = lateral displacement of carbons away
+#                           from the central axis.  (See below.)
+#
+# Lcc = 1.5350 # length of the C-C bond (Sp3)
+# Lch = 1.0930 # length of the C-H bond
+# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
+# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
+# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
+#                             # 0.5*DeltaYc = 0.4431163316030377
+# DeltaZh = Lch*sin(theta/2)  # = 0.8924307629540046
+# DeltaYh = Lch*cos(theta/2)  # = 0.6310438442242609
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/moltemplate_files/system.lt
new file mode 100644
index 0000000000..4e0cfaec69
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/moltemplate_files/system.lt
@@ -0,0 +1,18 @@
+import "hexadecane.lt"  # <- defines the "Hexadecane" molecule type.
+
+# Periodic boundary conditions:
+write_once("Data Boundary") {
+   0.0  62.4  xlo xhi
+   0.0  62.4  ylo yhi
+   0.0  62.4  zlo zhi
+}
+
+molecules = new Hexadecane [12].move(0, 0, 5.2)
+                           [12].move(0, 5.2, 0)
+                           [2].move(31.2, 0, 0)
+
+
+# NOTE: The spacing between molecules is large.  There should be extra room to
+# move during the initial stages of equilibration.  However, you will have to
+# run the simulation at NPT conditions later to compress the system to a 
+# more realistic density.
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/optional_cleanup/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/optional_cleanup/README_remove_irrelevant_info.sh
new file mode 100755
index 0000000000..d4494c4507
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/optional_cleanup/README_remove_irrelevant_info.sh
@@ -0,0 +1,52 @@
+  # MOST USERS CAN IGNORE THIS FILE
+  #
+  # Unfortunately, as of 2014-4-19, the system.data and system.in.settings file
+  # which are created by moltemplate.sh contain a lot of irrelevant information,
+  # such as definition of parameters for atom types not present in the current
+  # system.  This extra information takes up about 1 MB.
+  #
+  # This appears to be harmless.
+  # (Loading this extra information does not seem to slow down LAMMPS.)
+  #
+  # --------- OPTIONAL STEPS FOR STRIPPING OUT JUNK ---------
+  #
+  # However if you want to eliminate this junk from these files
+  # For now, we can strip this out using ltemplify.py to build a new .lt file.
+  #
+  # I suggest you do this in a temporary_directory
+
+  mkdir new_lt_file
+  cd new_lt_file/
+
+  # now run ltemplify.py
+
+  ltemplify.py ../system.in.init ../system.in.settings ../system.data > system.lt
+  rm -rf ../system.data ../system.in*  # these old lammps files no longer needed
+
+  # This creates a new .LT file named "system.lt" in the local directory.
+
+  # The ltemplify.py script also does not copy the boundary dimensions.
+  # We must do this manually.
+  # If you did NOT throw away the "Data Boundary" file usually located in
+  # "moltemplate_files/output_ttree/Data Boundary"
+  # then you can copy that information from this file into system.lt
+
+  echo "write_once(\"Data Boundary\") {" >> system.lt
+  cat "../moltemplate_files/output_ttree/Data Boundary" >> system.lt
+  echo "}" >> system.lt
+  echo "" >> system.lt
+  # Now, run moltemplate on this new .LT file.
+  moltemplate.sh system.lt
+  # This will create: "system.data" "system.in.init" "system.in.settings."
+
+  # That's it.  The new "system.data" and system.in.* files should
+  # be ready to run in LAMMPS.
+
+  # Now copy the system.data and system.in.* files to the place where
+  # you plan to run moltemplate
+  mv -f system.data system.in.* ../
+  cd ../
+
+  # Now delete all of the temporary files we generated
+  rm -rf new_lt_file/
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/run.in.npt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/run.in.npt
new file mode 100644
index 0000000000..a1b9345229
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/run.in.npt
@@ -0,0 +1,86 @@
+# PREREQUISITES:
+#
+#     You must use moltemplate.sh to create 3 files:
+#        system.data  system.in.init  system.in.settings
+#     (Follow the instructions in README_setup.sh, 
+#      or run the file as a script using ./README_setup.sh)
+
+# ------------------------------- Initialization Section --------------------
+
+include         system.in.init
+
+# ------------------------------- Atom Definition Section -------------------
+
+read_data       system.data
+
+# ------------------------------- Settings Section --------------------------
+
+include         system.in.settings
+
+# ------------------------------- Run Section -------------------------------
+
+# To avvoid explosions, I have a 4-step equilibraion process (expand, minimize, 
+# reorient, compress).  The system (as defined in the "system.data" file) 
+# is already expanded.  That means there are 3 steps left:
+
+dump            dumpeq1 all custom 50 traj_eq1_min.lammpstrj id mol type x y z ix iy iz
+thermo          50
+
+# -- Equilibration: part 1: initial minimization --
+
+# Note: In general, it's always a good idea to minimize the system at first.
+
+minimize 1.0e-5 1.0e-7 100000 400000
+undump          dumpeq1
+
+write_data   system_after_eq1_min.data
+
+# -- Equilibration part 2: reorienting the molecules (NVT) --
+
+timestep        1.0
+dump dumpeq2 all custom 200 traj_eq2_reorient.lammpstrj id mol type x y z ix iy iz
+
+# Run the system at high temperature (at constant volume) to reorient the
+# the molecules (which would otherwise be pointing in the same direction).
+
+# To speed it up, I randomize the atomic positions for a few thousand steps 
+# using fix langevin (and fix nve).  Then I switch to fix nvt (Nose-Hoover).
+# (If I start with fix nvt (Nose-Hoover), it seems to get "stuck" for a while.)
+
+
+fix fxlan all langevin  900.0 900.0  120 48279
+fix fxnve all nve
+
+run             4000
+
+unfix fxlan
+unfix fxnve
+# Now continue the simulation at high temperature using fix nvt (Nose-Hoover).
+fix fxnvt all nvt temp 900.0 900.0 100.0
+
+run             50000
+undump dumpeq2
+
+
+write_data   system_after_eq2_reorient.data
+
+unfix fxnvt
+
+# -- equilibration part 3: Equilibrating the density (NPT) --
+
+# Originally, the simulation box (in "system.data" and "system.lt") was 
+# unrealistically large.  The spacing between the molecules was large also.
+# I did this to enable the molecules to move freely and reorient themselves.
+# After doing that, we should run the simulation under NPT conditions to 
+# allow the simulation box to contract to it's natural size.  We do that here:
+# We begin the simulation at 100 barr (a relatively low pressure), and
+# slowly decrease it to 1 barr, maintianing the temperature at 300K.
+
+dump dumpeq3 all custom 200 traj_eq3_npt.lammpstrj id mol type x y z ix iy iz
+fix fxnpt all npt temp 900.0 300.0 100.0 iso 100.0 1.0 1000.0 drag 2.0
+
+timestep        1.0
+run             100000
+
+write_data   system_after_eq3_npt.data
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/run.in.nvt
new file mode 100644
index 0000000000..0bb7699896
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/run.in.nvt
@@ -0,0 +1,43 @@
+# PREREQUISITES:
+#
+#   1) You must use moltemplate.sh to create 3 files:
+#        system.data  system.in.init  system.in.settings
+#      (Follow the instructions in README_setup.sh, 
+#       or run the file as a script using ./README_setup.sh)
+#   2) You must equilibrate the system beforehand using "run.in.npt".
+#      This will create the file "system_after_npt.data" which this file reads.
+#      (Note: I have not verified that this equilibration protocol works well.)
+
+# ------------------------------- Initialization Section --------------------
+
+include         system.in.init
+
+# ------------------------------- Atom Definition Section -------------------
+
+
+# Read the coordinates generated by an earlier NPT simulation
+
+read_data       system_after_eq3_npt.data
+
+# (The "write_restart" and "read_restart" commands were buggy in 2012, 
+#  but they should work also.  I prefer "write_data" and "read_data".)
+
+
+# ------------------------------- Settings Section --------------------------
+
+include         system.in.settings
+
+# ------------------------------- Run Section -------------------------------
+
+# -- simulation protocol --
+
+
+timestep        1.0
+dump            1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
+fix             fxnvt all nvt temp 350.0 350.0 500.0 tchain 1
+thermo          100
+#thermo_modify  flush yes
+
+run		50000
+
+write_data   system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/README.TXT
new file mode 100644
index 0000000000..2e8cef3078
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/README.TXT
@@ -0,0 +1,51 @@
+This is an example of how to use "canned" force-fields in like GAFF in LAMMPS.
+In this example, we specify only the atom names, bond connectivity,
+(and coordinates and charge), and use moltemplate to
+load the GAFF parameters from an external file (gaff.lt)
+(...instead of specifying them explicitly in the molecule definition).
+
+The simulation consists of a mixture of isobutane and water.
+Over time (less than 1 ns), the two molecules phase-separate.
+
+The GAFF parameters are applied only to the isobutane molecule.
+(The water molecule paramters are defined explicitly in common/tip3p_2004.lt)
+For this to work, make sure you have defined the MOLTEMPLATE_PATH
+environment variable and set it to "common".  See manual for more details.)
+
+WARNING: THIS IS A PRELIMINARY EXAMPLE WHICH USES AMBER'S GAFF FORCE FIELD.
+         AS OF 2014-4-19, these features have not been tested.
+         THE ABILITY TO DETECT AND ASSIGN GAFF FORCE FIELD PARAMETERS
+         MOLECULES ACCORDING TO ATOM TYPE IS AN EXPERIMENTAL FEATURE
+         AND CURRENTLY PROBABLY HAS BUGS (IN THE DIHEDRALS AND IMPROPERS).
+         PLEASE REPORT BUGS AND/OR SEND CORRECTIONS.  -A 2014-4-19
+
+----------------- CHARGE ----------------------
+
+NOTE: The GAFF force-field DOES NOT ASSIGN ATOM CHARGE.
+      In this example, atom charges were taken from the OPLSAA force field file:
+      http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
+      This is not the charge in AMBER simunlations is typically assigned.
+      (As of 2014, it is assigned using the "HF/6-31G* RESP2" or "AM1-BCC3"
+       methods using AmberTools (which are not available in moltemplate).
+       http://ambermd.org/doc6/html/AMBER-sh-19.4.html
+       http://ambermd.org/tutorials/basic/tutorial4b/)
+
+
+-------- REQUIREMENTS: ---------
+
+1) This example requires building LAMMPS with the "USER-MISC" package.
+    (because it makes use of "gaff.lt" which uses dihedral_style fourier)
+    To do this, type "make yes-user-misc" before compiling LAMMPS.
+   http://lammps.sandia.gov/doc/Section_start.html#start_3
+ 2) You must define your MOLTEMPLATE_PATH environment variable
+    and set it to the "common" subdirectory of your moltemplate distribution.
+    (See the "Installation" section in the moltemplate manual.)
+
+More detailed instructions on how to build LAMMPS input files and 
+run a short simulation are provided in other README files.
+
+step 1)
+README_setup.sh
+
+step 2)
+README_run.sh
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/README_run.sh b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/README_run.sh
new file mode 100755
index 0000000000..8b01ab92d7
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/README_run.sh
@@ -0,0 +1,39 @@
+# --- Running LAMMPS ---
+# -------- REQUIREMENTS: ---------
+# 1) This example requires building LAMMPS with the "USER-MISC" package.
+#    (because it makes use of "gaff.lt" which uses dihedral_style fourier)
+#    To do this, type "make yes-user-misc" before compiling LAMMPS.
+#   http://lammps.sandia.gov/doc/Section_start.html#start_3
+# -------- PREREQUISITES: --------
+# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
+# input scripts which link to the input scripts and data files
+# you hopefully have created earlier with moltemplate.sh:
+#   system.in.init, system.in.settings, system.data
+# If not, carry out the instructions in "README_setup.sh".
+#
+#  -- Instructions: --
+# If "lmp_linux" is the name of the command you use to invoke lammps,
+# then you would run lammps on these files this way:
+
+
+lmp_linux -i run.in.npt  # minimization and simulation at constant pressure
+lmp_linux -i run.in.nvt  # minimization and simulation at constant volume
+
+#(Note: The constant volume simulation lacks pressure equilibration. These are
+#       completely separate simulations. The results of the constant pressure
+#       simulation might be ignored when beginning the simulation at constant 
+#       volume.  (This is because restart files in LAMMPS don't always work,
+#       and I was spending a lot of time trying to convince people it was a
+#       LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
+#       Read the "run.in.nvt" file to find out how to use the "read_restart"
+#       command to load the results of the pressure-equilibration simulation,
+#       before beginning a constant-volume run.
+
+
+
+
+
+# If you have compiled the MPI version of lammps, you can run lammps in parallel
+#mpirun -np 4 lmp_linux -i run.in.npt
+#mpirun -np 4 lmp_linux -i run.in.nvt
+# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/README_setup.sh
new file mode 100755
index 0000000000..ef5e35b672
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/README_setup.sh
@@ -0,0 +1,35 @@
+# -------- REQUIREMENTS: ---------
+#  You must define your MOLTEMPLATE_PATH environment variable
+#  and set it to the "common" subdirectory of your moltemplate distribution.
+#  (See the "Installation" section in the moltemplate manual.)
+
+# Create LAMMPS input files this way:
+
+cd moltemplate_files
+
+  # run moltemplate
+
+  moltemplate.sh system.lt
+
+  # This will generate various files with names ending in *.in* and *.data. 
+  # These files are the input files directly read by LAMMPS.  Move them to 
+  # the parent directory (or wherever you plan to run the simulation).
+  mv -f system.data system.in* ../
+
+  # Optional:
+  # The "./output_ttree/" directory is full of temporary files generated by 
+  # moltemplate.  They can be useful for debugging, but are usually thrown away.
+  #rm -rf output_ttree/
+
+cd ../
+
+
+
+
+
+# Optional:
+# Note: The system.data and system.in.settings files contain extra information
+# for atoms defined in GAFF which you are not using in this simulation.  This
+# is harmless, but if you to delete this information from your 
+# system.in.settings and system.in.data files, follow the instructions in
+# this script: "optional_cleanup/README_remove_irrelevant_info.sh"
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/README_visualize.txt
new file mode 100644
index 0000000000..019afc1444
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/README_visualize.txt
@@ -0,0 +1,87 @@
+
+ ------- To view a lammps trajectory in VMD --------
+
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.  
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu  Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+   topo readlammpsdata system.data full
+   animate write psf system.psf
+
+2) 
+
+Later, to Load a trajectory in VMD:
+
+  Start VMD
+  Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+  (Don't close the window yet.)
+ -Browse to select the trajectory file.
+  If necessary, for "file type" select: "LAMMPS Trajectory"
+  Load it.
+
+   ----  A note on trajectory format: -----
+If the trajectory is a DUMP file, then make sure the it contains the
+information you need for pbctools (see below.  I've been using this 
+command in my LAMMPS scripts to create the trajectories:
+
+  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
+
+It's a good idea to use an atom_style which supports molecule-ID numbers 
+so that you can assign a molecule-ID number to each atom.  (I think this 
+is needed to wrap atom coordinates without breaking molecules in half.)
+
+Of course, you don't have to save your trajectories in DUMP format, 
+(other formats like DCD work fine)  I just mention dump files 
+because these are the files I'm familiar with.
+
+3) -----  Wrap the coordinates to the unit cell
+          (without cutting the molecules in half)
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu  Extensions->Tk Console
+d) Try entering these commands:
+
+    pbc wrap -compound res -all
+    pbc box
+
+    ----- Optional ----
+    Sometimes the solvent or membrane obscures the view of the solute.
+    It can help to shift the location of the periodic boundary box 
+    To shift the box in the y direction (for example) do this:
+
+    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
+    pbc box -shiftcenterrel {0.0 0.15 0.0}
+
+    Distances are measured in units of box-length fractions, not Angstroms.
+
+    Alternately if you have a solute whose atoms are all of type 1, 
+    then you can also try this to center the box around it:
+
+    pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+4) 
+    You should check if your periodic boundary conditions are too small.
+    To do that:
+       select Graphics->Representations menu option
+       click on the "Periodic" tab, and 
+       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
+
+5) Optional: If you like, change the atom types in the PSF file so 
+   that VMD recognizes the atom types, use something like:
+
+sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
+sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
+sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
+
+(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/images/isobutane.jpg b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/images/isobutane.jpg
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diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/images/water.jpg b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/images/water.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..9d578b4ef84277297deef50d851dd09614711d3e
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diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/moltemplate_files/isobutane.lt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/moltemplate_files/isobutane.lt
new file mode 100644
index 0000000000..22b1048d1a
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/moltemplate_files/isobutane.lt
@@ -0,0 +1,56 @@
+import "gaff.lt"
+
+# The "gaff.lt" file is usually located in $MOLTEMPLATE_PATH (and is 
+# distributed with moltemplate. See the "Installation" section in the manual.)
+# It contains definitions of the atoms "c3", "h1", as well as the bonded
+# and non-bonded interactions between them (and many other atoms).
+#
+# Moltemplate is only a simple text manipulation tool.  It cannot
+# calculate atomic charge using quantom chemistry methods.
+# Atom charges for this example were taken from the OPLSAA force field file:
+# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
+# However, normally simulations in AMBER are assigned charges using the
+# "HF/6-31G* RESP2" or "AM1-BCC3" methods using AmberTools.
+
+
+Isobutane inherits GAFF {
+
+  # atomID   molID  atomTyle   charge     X       Y        Z
+  write('Data Atoms') {
+    $atom:C0 $mol:. @atom:c3   -0.0600  -0.001  -0.001  -0.439
+    $atom:C1 $mol:. @atom:c3   -0.1800  -1.257  -0.726   0.078
+    $atom:C2 $mol:. @atom:c3   -0.1800   1.258  -0.726   0.072
+    $atom:C3 $mol:. @atom:c3   -0.1800  -0.001   1.453   0.069
+    $atom:H0 $mol:. @atom:hc    0.0600  -0.003  -0.004  -1.439
+    $atom:H11 $mol:. @atom:hc   0.0600  -2.075  -0.255  -0.254
+    $atom:H12 $mol:. @atom:hc   0.0600  -1.256  -0.724   1.078
+    $atom:H13 $mol:. @atom:hc   0.0600  -1.259  -1.669  -0.253
+    $atom:H21 $mol:. @atom:hc   0.0600   2.074  -0.255  -0.264
+    $atom:H22 $mol:. @atom:hc   0.0600   1.258  -1.669  -0.259
+    $atom:H23 $mol:. @atom:hc   0.0600   1.261  -0.724   1.072
+    $atom:H31 $mol:. @atom:hc   0.0600  -0.817   1.923  -0.263
+    $atom:H32 $mol:. @atom:hc   0.0600   0.816   1.923  -0.268
+    $atom:H33 $mol:. @atom:hc   0.0600   0.003   1.456   1.070
+  }
+
+  #  The "." in "$mol:." refers to this molecule object's molecule ID
+  #  (It means we do not expect this molecule to be a group or a subunit
+  #   of a larger molecule.  Otherwise we would use "$mol:..." instead.)
+
+  write('Data Bond List') {
+    $bond:C01 $atom:C0 $atom:C1
+    $bond:C02 $atom:C0 $atom:C2
+    $bond:C03 $atom:C0 $atom:C3
+    $bond:C0H $atom:C0 $atom:H0
+    $bond:C1H1 $atom:C1 $atom:H11
+    $bond:C1H2 $atom:C1 $atom:H12
+    $bond:C1H3 $atom:C1 $atom:H13
+    $bond:C2H1 $atom:C2 $atom:H21
+    $bond:C2H2 $atom:C2 $atom:H22
+    $bond:C2H3 $atom:C2 $atom:H23
+    $bond:C3H1 $atom:C3 $atom:H31
+    $bond:C3H2 $atom:C3 $atom:H32
+    $bond:C3H3 $atom:C3 $atom:H33
+  }
+
+} # Isobutane
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/moltemplate_files/system.lt
new file mode 100644
index 0000000000..50c5392507
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/moltemplate_files/system.lt
@@ -0,0 +1,32 @@
+import "tip3p_2004.lt"
+                  # <- This defines the TIP3P water molecule.  This file is
+                  #    located in the "common" directory. You can either copy it
+                  #    here, or (preferably), you can define a MOLTEMPLATE_PATH
+		  #    environment variable and point it to "common".
+                  #    (as explained in the installation section of the manual).
+
+import "isobutane.lt"  # <- defines the "Isobutane" molecule type.
+
+
+# Periodic boundary conditions:
+write_once("Data Boundary") {
+   0.0  41.50  xlo xhi
+   0.0  41.50  ylo yhi
+   0.0  41.50  zlo zhi
+}
+
+
+# The next command generates a (rather dense) cubic lattice with
+# spacing 3.45 Angstroms. (The pressure must be equilibrated later.)
+
+wat  = new TIP3P_2004 [12].move(0.00, 0.00, 3.45) 
+                      [12].move(0.00, 3.45, 0.00) 
+                      [12].move(3.45, 0.00, 0.00)
+
+isobutane = new Isobutane [4].move(0, 0, 10.35)
+                          [4].move(0, 10.35, 0)
+                          [4].move(10.35, 0, 0)
+
+# move the isobutane molecules slightly to reduce overlap with the water
+isobutane[*][*][*].move(1.725, 1.725, 1.725)
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/optional_cleanup/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/optional_cleanup/README_remove_irrelevant_info.sh
new file mode 100755
index 0000000000..d4494c4507
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/optional_cleanup/README_remove_irrelevant_info.sh
@@ -0,0 +1,52 @@
+  # MOST USERS CAN IGNORE THIS FILE
+  #
+  # Unfortunately, as of 2014-4-19, the system.data and system.in.settings file
+  # which are created by moltemplate.sh contain a lot of irrelevant information,
+  # such as definition of parameters for atom types not present in the current
+  # system.  This extra information takes up about 1 MB.
+  #
+  # This appears to be harmless.
+  # (Loading this extra information does not seem to slow down LAMMPS.)
+  #
+  # --------- OPTIONAL STEPS FOR STRIPPING OUT JUNK ---------
+  #
+  # However if you want to eliminate this junk from these files
+  # For now, we can strip this out using ltemplify.py to build a new .lt file.
+  #
+  # I suggest you do this in a temporary_directory
+
+  mkdir new_lt_file
+  cd new_lt_file/
+
+  # now run ltemplify.py
+
+  ltemplify.py ../system.in.init ../system.in.settings ../system.data > system.lt
+  rm -rf ../system.data ../system.in*  # these old lammps files no longer needed
+
+  # This creates a new .LT file named "system.lt" in the local directory.
+
+  # The ltemplify.py script also does not copy the boundary dimensions.
+  # We must do this manually.
+  # If you did NOT throw away the "Data Boundary" file usually located in
+  # "moltemplate_files/output_ttree/Data Boundary"
+  # then you can copy that information from this file into system.lt
+
+  echo "write_once(\"Data Boundary\") {" >> system.lt
+  cat "../moltemplate_files/output_ttree/Data Boundary" >> system.lt
+  echo "}" >> system.lt
+  echo "" >> system.lt
+  # Now, run moltemplate on this new .LT file.
+  moltemplate.sh system.lt
+  # This will create: "system.data" "system.in.init" "system.in.settings."
+
+  # That's it.  The new "system.data" and system.in.* files should
+  # be ready to run in LAMMPS.
+
+  # Now copy the system.data and system.in.* files to the place where
+  # you plan to run moltemplate
+  mv -f system.data system.in.* ../
+  cd ../
+
+  # Now delete all of the temporary files we generated
+  rm -rf new_lt_file/
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/run.in.npt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/run.in.npt
new file mode 100644
index 0000000000..b4e4078891
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/run.in.npt
@@ -0,0 +1,44 @@
+# PREREQUISITES:
+#
+#     You must use moltemplate.sh to create 3 files:
+#        system.data  system.in.init  system.in.settings
+#     (Follow the instructions in README_setup.sh, 
+#      or run the file as a script using ./README_setup.sh)
+#
+# ------------------------------- Initialization Section --------------------
+
+include         system.in.init
+
+# ------------------------------- Atom Definition Section -------------------
+
+read_data       system.data
+
+# ------------------------------- Settings Section --------------------------
+
+include         system.in.settings
+
+# ------------------------------- Run Section -------------------------------
+
+
+# -- minimization protocol --
+
+# Note: The minimization step is not necessary in this example.  However
+#       in general, it's always a good idea to minimize the system beforehand.
+# fShakeTIP3P was defined in system.in.settings. It is incompatible with "minimize".
+unfix         fShakeTIP3P
+minimize 1.0e-4 1.0e-6 100000 400000
+# Now read "system.in.settings" in order to redefine fShakeTIP3P again:
+include       system.in.settings
+
+# -- simulation protocol --
+
+
+timestep        1.0
+dump            1 all custom 500 traj_npt.lammpstrj id mol type x y z ix iy iz
+fix             fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
+thermo          100
+#thermo_modify  flush yes
+
+run             40000
+
+write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/run.in.nvt
new file mode 100644
index 0000000000..602b8c3295
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/run.in.nvt
@@ -0,0 +1,52 @@
+# PREREQUISITES:
+#
+#   1) You must use moltemplate.sh to create 3 files:
+#        system.data  system.in.init  system.in.settings
+#      (Follow the instructions in README_setup.sh, 
+#       or run the file as a script using ./README_setup.sh)
+#   2) You must equilibrate the system beforehand using "run.in.npt".
+#      This will create the file "system_after_npt.data" which this file reads.
+#      (Note: I have not verified that this equilibration protocol works well.)
+
+# ------------------------------- Initialization Section --------------------
+
+include         system.in.init
+
+# ------------------------------- Atom Definition Section -------------------
+
+
+# Read the coordinates generated by an earlier NPT simulation
+
+read_data       system_after_npt.data
+
+# (The "write_restart" and "read_restart" commands were buggy in 2012, 
+#  but they should work also.  I prefer "write_data" and "read_data".)
+
+# ------------------------------- Settings Section --------------------------
+
+include         system.in.settings
+
+# ------------------------------- Run Section -------------------------------
+
+# COMMENTING OUT MINIMIZATION STEPS:
+# If you are reading the coordinates generated by the NPT run
+# then you should not need to minimize the system beforehand.
+# -- minimization protocol --
+## ("fix shake" is incompatible with "minimize".)
+#unfix         fShakeTIP3P
+#minimize 1.0e-4 1.0e-6 100000 400000
+## Now read "system.in.settings" in order to redefine fShakeTIP3P again:
+#include       system.in.settings
+
+# -- simulation protocol --
+
+
+timestep        1.0
+dump            1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
+fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
+thermo          500
+#thermo_modify  flush yes
+
+run		50000
+
+write_data   system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/WARNING.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/WARNING.TXT
new file mode 100644
index 0000000000..e95cac1925
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/WARNING.TXT
@@ -0,0 +1,29 @@
+# -------- WARNING: --------
+
+This directory contains some examples of all-atom simulations using the OPLSAA
+force field, prepared using Jason Lambert's oplsaa_moltemplate.py conversion
+tool, and moltemplate.
+
+This software is experimental, and the force-fields and equilbration protocols
+have not been tested carefully by me.  There is no gaurantee that simulations
+prepared using moltemplate will reproduce the behavior of other MD codes.
+
+# -------- REQUEST FOR HELP: --------
+
+If you notice a problem with these examples, please report it.
+Peer-review is the only way to improve this software (or any software).
+Other suggestions are also welcome!
+
+(Contact jewett.aij@gmail.com, 2014-4-19)
+
+--- Improper angles ---
+
+I am also uncertain whether the improper angle interactions generated by 
+moltemplate are equivalent to those generated by BOSS or other molecule
+builders.  (I think they are, but I am worried that we might have listed
+the atom types in the wrong order.  Let us know if you see discrepancies
+between what moltemplate and other molecule builders generates.)
+
+-----------
+For more details how to use the OPLSAA force-field, read the "README.TXT"
+file located in "ethylene/moltemplate_files/oplsaa_lt_generator/README.TXT"
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/README.TXT
new file mode 100644
index 0000000000..599c6f85c7
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/README.TXT
@@ -0,0 +1,80 @@
+This example is a simple simulation of a long alkane chain,
+in a vacuum at room temperature using the OPLSAA force field.  
+
+
+NOTE: This particular file contains instructions for how to build molecules 
+      using the OPLSAA force-field.  However, moltemplate is not limited to
+      OPLSAA.  Moltemplate allows users to access any of the force-field 
+      styles available in LAMMPS (including custom, user-defined force-fields 
+      implemented by editing the LAMMPS source code).
+
+
+-------- INSTRUCTIONS FOR USING OPLSAA WITH YOUR OWN MOLECULES: --------
+
+1) Download the "oplsaa.prm" file containing the OPLSAA force field
+parameters.  I do not have permission to distribute this file, 
+but you can download the latest version from one of these URLS:
+http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
+http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm
+
+2) Create the "oplsaa_subset.prm" file by making a copy of the "oplsaa.prm"
+file, renaming it to "oplsaa_subset.prm", and deleting the atoms you don't need.
+For example, if you are building a simple alkane chain, you would delete every
+line beginning with the word "atom", except for these three lines:
+
+atom         80   13    CT    "Alkane CH3-"                  6    12.011    4
+atom         81   13    CT    "Alkane -CH2-"                 6    12.011    4
+atom         85   46    HC    "Alkane H-C"                   1     1.008    1
+
+(Leave the rest of the file unmodified.)  
+
+
+3) Create the "oplsaa.lt" file using this command:
+
+oplsaa_moltemplate.py oplsaa_subset.prm
+
+   (Credit to Jasen Lambert for contributing this useful script.)
+
+
+4) Create the "system.data", "system.in.init", and "system.in.settings"
+files which LAMMPS will read by running:
+
+moltemplate.sh system.lt
+
+
+5) 
+To run LAMMPS, you must make sure LAMMPS was built with the "USER-MISC" package.
+(because oplsaa_moltemplate.py uses dihedral_style fourier)
+To do this, type "make yes-user-misc" before compiling LAMMPS.
+ http://lammps.sandia.gov/doc/Section_start.html#start_3
+
+
+6) Run LAMMPS in this order:
+
+lmp_g++ -i run.in.min
+lmp_g++ -i run.in.npt
+lmp_g++ -i run.in.nvt
+
+(Replace "lmp_g++" with the name of the LAMMPS executable you are using.)
+
+---- Details ----
+
+The "Alkane50" molecule, as well as the "CH2", and "CH3" monomers it contains
+use the OPLSAA force-field.  This means that when we define these molecules, 
+we only specify the atom names, bond list, and coordinates.  
+We do not have to list the atom charges, angles, dihedrals, or impropers.
+The rules for creating atomic charge and angle topology are contained in
+the "oplsaa.lt" file created by step 3) above.  The "ch2group.lt", 
+"ch3group.lt", and "alkane50.lt" files all refer to "oplsaa.lt", 
+(as well as the "OPLSAA" force-field object which it defines).  Excerpt:
+
+import "oplsaa.lt"
+CH2 inherits OPLSAA { ... 
+CH3 inherits OPLSAA { ... 
+Alkane50 inherits OPLSAA { ... 
+
+Alternatively, you can manually define a list of angles, dihedrals, and
+improper interactions in these files, instead of asking the force-field
+to generate them for you.  You can also specify some of the angles and
+dihedrals explicitly, and let the force-field handle the rest.
+(Many of the molecule examples which come with moltemplate do this.)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/README_run.sh b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/README_run.sh
new file mode 100755
index 0000000000..8b01ab92d7
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/README_run.sh
@@ -0,0 +1,39 @@
+# --- Running LAMMPS ---
+# -------- REQUIREMENTS: ---------
+# 1) This example requires building LAMMPS with the "USER-MISC" package.
+#    (because it makes use of "gaff.lt" which uses dihedral_style fourier)
+#    To do this, type "make yes-user-misc" before compiling LAMMPS.
+#   http://lammps.sandia.gov/doc/Section_start.html#start_3
+# -------- PREREQUISITES: --------
+# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
+# input scripts which link to the input scripts and data files
+# you hopefully have created earlier with moltemplate.sh:
+#   system.in.init, system.in.settings, system.data
+# If not, carry out the instructions in "README_setup.sh".
+#
+#  -- Instructions: --
+# If "lmp_linux" is the name of the command you use to invoke lammps,
+# then you would run lammps on these files this way:
+
+
+lmp_linux -i run.in.npt  # minimization and simulation at constant pressure
+lmp_linux -i run.in.nvt  # minimization and simulation at constant volume
+
+#(Note: The constant volume simulation lacks pressure equilibration. These are
+#       completely separate simulations. The results of the constant pressure
+#       simulation might be ignored when beginning the simulation at constant 
+#       volume.  (This is because restart files in LAMMPS don't always work,
+#       and I was spending a lot of time trying to convince people it was a
+#       LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
+#       Read the "run.in.nvt" file to find out how to use the "read_restart"
+#       command to load the results of the pressure-equilibration simulation,
+#       before beginning a constant-volume run.
+
+
+
+
+
+# If you have compiled the MPI version of lammps, you can run lammps in parallel
+#mpirun -np 4 lmp_linux -i run.in.npt
+#mpirun -np 4 lmp_linux -i run.in.nvt
+# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/README_setup.sh
new file mode 100755
index 0000000000..d80df900ef
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/README_setup.sh
@@ -0,0 +1,36 @@
+# -------- REQUIREMENTS: ---------
+#  You must define your MOLTEMPLATE_PATH environment variable
+#  and set it to the "common" subdirectory of your moltemplate distribution.
+#  (See the "Installation" section in the moltemplate manual.)
+
+
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+  # Create the "oplsaa.lt" file which moltemplate will need
+
+  cd oplsaa_lt_generator/
+  ./oplsaa_moltemplate.py  oplsaa_subset.prm
+  mv -f oplsaa.lt ..
+  cd ..
+
+  # run moltemplate
+
+  moltemplate.sh system.lt
+
+  # This will generate various files with names ending in *.in* and *.data. 
+  # Move them to the directory where you plan to run LAMMPS (in this case "../")
+  mv -f system.data system.in* ../
+
+  # Optional:
+  # The "./output_ttree/" directory is full of temporary files generated by 
+  # moltemplate.  They can be useful for debugging, but are usually thrown away.
+  rm -rf output_ttree/
+
+  # Optional:
+  # Delete the "oplsaa.lt" file:
+  rm -f oplsaa.lt
+
+
+
+cd ../
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/README_visualize.txt
new file mode 100644
index 0000000000..019afc1444
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/README_visualize.txt
@@ -0,0 +1,87 @@
+
+ ------- To view a lammps trajectory in VMD --------
+
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.  
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu  Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+   topo readlammpsdata system.data full
+   animate write psf system.psf
+
+2) 
+
+Later, to Load a trajectory in VMD:
+
+  Start VMD
+  Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+  (Don't close the window yet.)
+ -Browse to select the trajectory file.
+  If necessary, for "file type" select: "LAMMPS Trajectory"
+  Load it.
+
+   ----  A note on trajectory format: -----
+If the trajectory is a DUMP file, then make sure the it contains the
+information you need for pbctools (see below.  I've been using this 
+command in my LAMMPS scripts to create the trajectories:
+
+  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
+
+It's a good idea to use an atom_style which supports molecule-ID numbers 
+so that you can assign a molecule-ID number to each atom.  (I think this 
+is needed to wrap atom coordinates without breaking molecules in half.)
+
+Of course, you don't have to save your trajectories in DUMP format, 
+(other formats like DCD work fine)  I just mention dump files 
+because these are the files I'm familiar with.
+
+3) -----  Wrap the coordinates to the unit cell
+          (without cutting the molecules in half)
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu  Extensions->Tk Console
+d) Try entering these commands:
+
+    pbc wrap -compound res -all
+    pbc box
+
+    ----- Optional ----
+    Sometimes the solvent or membrane obscures the view of the solute.
+    It can help to shift the location of the periodic boundary box 
+    To shift the box in the y direction (for example) do this:
+
+    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
+    pbc box -shiftcenterrel {0.0 0.15 0.0}
+
+    Distances are measured in units of box-length fractions, not Angstroms.
+
+    Alternately if you have a solute whose atoms are all of type 1, 
+    then you can also try this to center the box around it:
+
+    pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+4) 
+    You should check if your periodic boundary conditions are too small.
+    To do that:
+       select Graphics->Representations menu option
+       click on the "Periodic" tab, and 
+       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
+
+5) Optional: If you like, change the atom types in the PSF file so 
+   that VMD recognizes the atom types, use something like:
+
+sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
+sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
+sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
+
+(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/images/ch2_ry90.jpg b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/images/ch2_ry90.jpg
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diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/alkane50.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/alkane50.lt
new file mode 100644
index 0000000000..f4a21ebe4e
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/alkane50.lt
@@ -0,0 +1,138 @@
+# This is a simple example showing how to build a long polymer
+# (in this case, an alkane chain).  I split the
+# hexadecane molecule into individual CH2 and CH3 monomers.
+# I defined it this way so that you can easily modify 
+# it to change the length of the alkane chain.
+
+
+import "oplsaa.lt"    # load the "OPLSAA" force-field information
+import "ch2group.lt"  # load the definition of the "CH2" object
+import "ch3group.lt"  # load the definition of the "CH3" object
+
+
+
+Alkane50 inherits OPLSAA {
+
+
+  create_var {$mol}  # optional:force all monomers to share the same molecule-ID
+
+  # This is a long polymer consisting of 48 CH2 groups and 2 CH3 end-caps.
+  # Rather than create them one-by-one, I decided to create them all
+  # using a single "new" command.  Later, I can modify this array.
+
+  # Create an array of 50 "CH2" objects distributed along the X axis
+
+  monomers = new CH2 [50].rot(180,1,0,0).move(1.2533223,0,0)
+
+  # NOTE: the ".rot(180,1,0,0).move(1.2533223,0,0)" means that each
+  # successive monomer is rotated 180 degrees (with respect to the previous
+  # monomer), and then moved 1.2533223 Angstroms down the X axis.
+  # Alternately, if you are reading the coordinates from a file, you don't have
+  # to indicate the position & orientation of each monomer.  In that case, use:
+  # monomers = new CH2 [50]
+
+
+  # ---- Now, modify the ends: ---
+  # Delete the CH2 groups at the beginning and end, and replace them with CH3.
+
+  delete monomers[0]
+  delete monomers[49]
+
+  monomers[0] = new CH3
+  monomers[49] = new CH3
+
+  # Move the CH3 groups to the correct location at either end of the chain:
+
+  #monomers[0].move(0,0,0)   # <--(this monomer is already in the correct place)
+  monomers[49].rot(180.0,0,0,1).move(61.4127927,0,0)    #61.4127927=49*1.2533223
+
+
+  ## NOTE: Alternately, you can define the polymer without deleting the ends:
+  # monomers[0] = new CH3
+  # monomers[1-48] = new CH2[48].rot(180,1,0,0).move(1.2533223,0,0)
+  ##  Note: monomers[0] and monomers[1] overlap, so we move 1-48 to make room:
+  # monomers[1-48].rot(180,1,0,0).move(1.2533223,0,0)  # move many monomers
+  ##  Now add the final monomer at the end:
+  # monomers[49] = new CH3.rot(180.0,0,0,1).move(61.4127927,0,0)
+  #
+  ## NOTE: Alternately, you can read the coordinates from a file.
+  ##       In that case, you can use simpler commands:
+  # monomers[0] = new CH3
+  # monomers[1-48] = new CH2[48]
+  # monomers[49] = new CH3
+
+
+
+  # Now add a list of bonds connecting the carbon atoms together:
+  # (Angles, dihedrals, impropers will be automatically added later.)
+
+  write('Data Bond List') {
+    $bond:b1  $atom:monomers[0]/C $atom:monomers[1]/C
+    $bond:b2  $atom:monomers[1]/C $atom:monomers[2]/C
+    $bond:b3  $atom:monomers[2]/C $atom:monomers[3]/C
+    $bond:b4  $atom:monomers[3]/C $atom:monomers[4]/C
+    $bond:b5  $atom:monomers[4]/C $atom:monomers[5]/C
+    $bond:b6  $atom:monomers[5]/C $atom:monomers[6]/C
+    $bond:b7  $atom:monomers[6]/C $atom:monomers[7]/C
+    $bond:b8  $atom:monomers[7]/C $atom:monomers[8]/C
+    $bond:b9   $atom:monomers[8]/C $atom:monomers[9]/C
+    $bond:b10  $atom:monomers[9]/C $atom:monomers[10]/C
+    $bond:b11  $atom:monomers[10]/C $atom:monomers[11]/C
+    $bond:b12  $atom:monomers[11]/C $atom:monomers[12]/C
+    $bond:b13  $atom:monomers[12]/C $atom:monomers[13]/C
+    $bond:b14  $atom:monomers[13]/C $atom:monomers[14]/C
+    $bond:b15  $atom:monomers[14]/C $atom:monomers[15]/C
+    $bond:b16  $atom:monomers[15]/C $atom:monomers[16]/C
+    $bond:b17  $atom:monomers[16]/C $atom:monomers[17]/C
+    $bond:b18  $atom:monomers[17]/C $atom:monomers[18]/C
+    $bond:b19  $atom:monomers[18]/C $atom:monomers[19]/C
+    $bond:b20  $atom:monomers[19]/C $atom:monomers[20]/C
+    $bond:b21  $atom:monomers[20]/C $atom:monomers[21]/C
+    $bond:b22  $atom:monomers[21]/C $atom:monomers[22]/C
+    $bond:b23  $atom:monomers[22]/C $atom:monomers[23]/C
+    $bond:b24  $atom:monomers[23]/C $atom:monomers[24]/C
+    $bond:b25  $atom:monomers[24]/C $atom:monomers[25]/C
+    $bond:b26  $atom:monomers[25]/C $atom:monomers[26]/C
+    $bond:b27  $atom:monomers[26]/C $atom:monomers[27]/C
+    $bond:b28  $atom:monomers[27]/C $atom:monomers[28]/C
+    $bond:b29  $atom:monomers[28]/C $atom:monomers[29]/C
+    $bond:b30  $atom:monomers[29]/C $atom:monomers[30]/C
+    $bond:b31  $atom:monomers[30]/C $atom:monomers[31]/C
+    $bond:b32  $atom:monomers[31]/C $atom:monomers[32]/C
+    $bond:b33  $atom:monomers[32]/C $atom:monomers[33]/C
+    $bond:b34  $atom:monomers[33]/C $atom:monomers[34]/C
+    $bond:b35  $atom:monomers[34]/C $atom:monomers[35]/C
+    $bond:b36  $atom:monomers[35]/C $atom:monomers[36]/C
+    $bond:b37  $atom:monomers[36]/C $atom:monomers[37]/C
+    $bond:b38  $atom:monomers[37]/C $atom:monomers[38]/C
+    $bond:b39  $atom:monomers[38]/C $atom:monomers[39]/C
+    $bond:b40  $atom:monomers[39]/C $atom:monomers[40]/C
+    $bond:b41  $atom:monomers[40]/C $atom:monomers[41]/C
+    $bond:b42  $atom:monomers[41]/C $atom:monomers[42]/C
+    $bond:b43  $atom:monomers[42]/C $atom:monomers[43]/C
+    $bond:b44  $atom:monomers[43]/C $atom:monomers[44]/C
+    $bond:b45  $atom:monomers[44]/C $atom:monomers[45]/C
+    $bond:b46  $atom:monomers[45]/C $atom:monomers[46]/C
+    $bond:b47  $atom:monomers[46]/C $atom:monomers[47]/C
+    $bond:b48  $atom:monomers[47]/C $atom:monomers[48]/C
+    $bond:b49  $atom:monomers[48]/C $atom:monomers[49]/C
+  }
+
+} # Alkane50
+
+
+
+
+
+
+
+
+######### (scratchwork calculations for the atomic coordinates) #########
+# Lcc = 1.5350 # length of the C-C bond (Sp3)
+# Lch = 1.0930 # length of the C-H bond
+# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
+# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
+# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
+#                             # 0.5*DeltaYc = 0.4431163316030377
+# DeltaZh = Lch*sin(theta/2)  # = 0.8924307629540046
+# DeltaYh = Lch*cos(theta/2)  # = 0.6310438442242609
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch2group.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch2group.lt
new file mode 100644
index 0000000000..42f934fdd0
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch2group.lt
@@ -0,0 +1,55 @@
+
+import "oplsaa.lt"    # <-- defines the "OPLSAA" force field
+
+
+CH2 inherits OPLSAA {
+
+  # atom-id  mol-id atom-type  charge    x        y                z
+
+  write("Data Atoms") {
+    $atom:C  $mol:... @atom:81  0.00   0.000  0.000             0.000
+    $atom:H1 $mol:... @atom:85  0.00   0.000  0.63104384422426  0.892430762954
+    $atom:H2 $mol:... @atom:85  0.00   0.000  0.63104384422426 -0.892430762954
+  }
+
+  # Atom type numbers (@atom:80,@atom:85) are defined in "oplsaa.lt".  Excerpt:
+  #   @atom:80 12.011   #CT "Alkane CH3-" 6 partial charge=-0.18
+  #   @atom:81 12.011   #CT "Alkane -CH2-" 6 partial charge=-0.12
+  #   @atom:85 1.008    #HC "Alkane H-C" 1 partial charge=0.06
+  # In this example, atomic charges are generated by atom type (according to
+  # rules in oplsaa.lt), and can be omitted. Just leave them as "0.00" for now.
+  # The "..." in "$mol:..." tells moltemplate that this molecule may be part
+  # of a larger molecule, and (if so) to use the larger parent object's 
+  # molecule id number as it's own.
+
+  # Now specify which pairs of atoms are bonded:
+  write('Data Bond List') {
+    $bond:CH1 $atom:C $atom:H1
+    $bond:CH2 $atom:C $atom:H2
+  }
+
+} # CH2
+
+
+
+# Optional: Shift all the coordinates in the +Y direction by 0.4431163.
+#           This way, the carbon atom is no longer located at 0,0,0, but the
+#           axis of an alkane chain containing this monomer is at 0,0,0.
+#           (This makes it more convenient to construct a polymer later.
+#            If this is confusing, then simply add 0.4431163 to the Y 
+#            coordinates in the "Data Atoms" section above.)
+
+CH2.move(0,0.4431163,0)
+
+
+
+
+######### (scratchwork calculations for the atomic coordinates) #########
+# Lcc = 1.5350 # length of the C-C bond (Sp3)
+# Lch = 1.0930 # length of the C-H bond
+# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
+# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
+# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
+#                             # 0.5*DeltaYc = 0.4431163316030377
+# DeltaZh = Lch*sin(theta/2)  # = 0.8924307629540046
+# DeltaYh = Lch*cos(theta/2)  # = 0.6310438442242609
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch3group.lt
new file mode 100644
index 0000000000..7bb5794b91
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch3group.lt
@@ -0,0 +1,58 @@
+
+import "oplsaa.lt"    # <-- defines the "OPLSAA" force field
+
+
+CH3 inherits OPLSAA {
+
+  # atom-id  mol-id atom-type  charge     x             y                z
+
+  write("Data Atoms") {
+    $atom:C  $mol:... @atom:80  0.00   0.000000    0.000000          0.000000
+    $atom:H1 $mol:... @atom:85  0.00   0.000000   0.6310438442242609 0.8924307629540046
+    $atom:H2 $mol:... @atom:85  0.00   0.000000   0.6310438442242609 -0.8924307629540046
+    $atom:H3 $mol:... @atom:85  0.00  -0.8924307629540046 -0.6310438442242609 0.000000
+  }
+
+  # Atom type numbers (@atom:80,@atom:85) are defined in "oplsaa.lt".  Excerpt:
+  #   @atom:80 12.011   #CT "Alkane CH3-" 6 partial charge=-0.18
+  #   @atom:81 12.011   #CT "Alkane -CH2-" 6 partial charge=-0.12
+  #   @atom:85 1.008    #HC "Alkane H-C" 1 partial charge=0.06
+  # In this example, atomic charges are generated by atom type (according to
+  # rules in oplsaa.lt), and can be omitted. Just leave them as "0.00" for now.
+  # The "..." in "$mol:..." tells moltemplate that this molecule may be part
+  # of a larger molecule, and (if so) to use the larger parent object's 
+  # molecule id number as it's own.
+
+  # Now specify which pairs of atoms are bonded:
+  write('Data Bond List') {
+    $bond:CH1 $atom:C $atom:H1
+    $bond:CH2 $atom:C $atom:H2
+    $bond:CH3 $atom:C $atom:H3
+  }
+
+} # CH3
+
+
+
+# Optional: Shift all the coordinates in the +Y direction by 0.4431163.
+#           This way, the carbon atom is no longer located at 0,0,0, but the
+#           axis of an alkane chain containing this monomer is at 0,0,0.
+#           (This makes it more convenient to construct a polymer later.
+#            If this is confusing, then simply add 0.4431163 to the Y 
+#            coordinates in the "Data Atoms" section above.)
+
+CH3.move(0,0.4431163,0)
+
+
+
+
+######### (scratchwork calculations for the atomic coordinates) #########
+# Lcc = 1.5350 # length of the C-C bond (Sp3)
+# Lch = 1.0930 # length of the C-H bond
+# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
+# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
+# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
+#                             # 0.5*DeltaYc = 0.4431163316030377
+# DeltaZh = Lch*sin(theta/2)  # = 0.8924307629540046
+# DeltaYh = Lch*cos(theta/2)  # = 0.6310438442242609
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
new file mode 100644
index 0000000000..d5e469af37
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
@@ -0,0 +1,3 @@
+
+OPLSAA force-field conversion tools provided by Jason Lambert.
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/oplsaa_lt_generator/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/oplsaa_lt_generator/README.TXT
new file mode 100644
index 0000000000..06779d847d
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/oplsaa_lt_generator/README.TXT
@@ -0,0 +1,109 @@
+This directory contains instructions for creating a a moltemplate file
+("oplsaa.lt") containing force-field definitions relevant to the "Alkane50"
+molecule.  (However, these instructions should work for other molecules too.)
+
+--- Instructions ---
+
+First, check and see if there is an "oplsaa_subset.prm" file present.
+If not, then download this file:
+
+http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
+   This file is also available here:
+http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm
+
+and save this file as "oplsaa_subset.prm".  Then you must EDIT THIS FILE
+so that it only contains atom types you plan to have in your simulation
+(see below for details).  Then run the opls_moltemplate.py script this way:
+
+
+python oplsaa_moltemplate.py  oplsaa_subset.prm
+
+
+This will create a file named "oplsaa.lt"
+Look over the newly created "oplsaa.lt" file.
+Then move this file to wherever you plan to run moltemplate.  For example:
+
+mv -f oplsaa.lt ..
+
+----- DETAILS: Editing the "oplsaa_subset.prm" file -------
+
+Again, before you run "oplsaa_moltemplate.py", you must edit the "oplsaa.prm"
+file (or "oplsaa_subset.prm file) and eliminate atom types which do not 
+correspond to any of the atoms in your simulation.  This means you must
+look for lines near the beginning of this file which begin with the word "atom"
+and refer to atom types which appear in the simulation you plan to run.  All
+other lines (beginning with the word "atom") must be deleted or commented out.
+(Leave the rest of the file unmodified!)
+
+For example:
+If you were working with a simple alkane chain, you would delete every line
+beginning with the word "atom", except for these three lines:
+
+
+atom         80   13    CT    "Alkane CH3-"                  6    12.011    4
+atom         81   13    CT    "Alkane -CH2-"                 6    12.011    4
+atom         85   46    HC    "Alkane H-C"                   1     1.008    1
+
+Then you are ready to run oplsaa_moltemplate.py on this file.
+
+(Note: The atom type numbers, like "89", "81", "85", "13", "46", etc... may vary
+       depending on when you downloaded the "oplsaa.prm" file.  Be sure to check
+       the descriptions of each atom type after you download it: "Alkane CH3-")
+
+
+----- Using the "oplsaa.lt" file -----
+
+Once you have created the "oplsaa.lt" file, you can create files (like 
+ethylene.lt) which define molecules that refer to these atom types.
+Here is an excerpt from "methane.lt":
+
+import "oplsaa.lt"
+Methane inherits OPLSAA {
+  write('Data Atoms') { 
+    list of atoms goes here ...
+  }
+  write('Data Bond List') { 
+    list of bonds goes here ...
+  }
+}
+
+And then run moltemplate.
+
+
+-----------  CHARGE: -----------
+
+By default, the OPLSAA force-field assigns atom charge according to atom type.
+When you run moltemplate, it will create a file named "system.in.charges",
+containing commands like:
+
+set type 2 charge -0.42
+set type 3 charge 0.21
+
+(This assumes your main moltemplate file is named "system.lt".  If it was
+named something else, eg "polymer.lt", then the file created by moltemplate
+will be named "polymer.in.charges".)
+
+Include these commands somewhere in your LAMMPS input script 
+(or use the LAMMPS "include" command to load the commands in system.in.charges)
+
+Note that the atom numbers (eg "2", "3") in this file will not match the 
+OPLS atom numbers.  (Check the output_ttree/ttree_assignments.txt file,
+created by moltemplate, to see a table of "@atom" type numbers translated 
+from OPLSAA into LAMMPS.)
+
+----------- CREDIT -----------
+
+If you use these tools and you publish a paper using OPLSAA, please also cite 
+the TINKER program.  (Because these examples use the "oplsaa.prm" file which
+is distributed with TINKER.)  I think these are the relevant citations:
+
+1) Ponder, J. W., & Richards, F. M. (1987). "An efficient newton�like method for molecular mechanics energy minimization of large molecules. Journal of Computational Chemistry", 8(7), 1016-1024.
+
+2) Ponder, J. W, (2004) "TINKER: Software tools for molecular design", http://dasher.wustl.edu/tinker/
+
+-------------------------------
+
+Andrew Jewett and Jason Lambert
+May, 2014
+
+Please email bugs to jewett.aij@gmail.com and jlamber9@gmail.com
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/oplsaa_lt_generator/oplsaa_moltemplate.py b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/oplsaa_lt_generator/oplsaa_moltemplate.py
new file mode 100755
index 0000000000..32980aab1f
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/oplsaa_lt_generator/oplsaa_moltemplate.py
@@ -0,0 +1,408 @@
+#! /usr/bin/env python
+#
+# The purpose of this script is to create a moltemplate lt file for the oplsaa.
+# forcefield.  This will assist researchers in building complex simulations using
+# this OPLS-UA and the OPLS-AA forcefields.
+
+__author__="Jason Lambert"
+# (some additional corrections by Miguel Gonzalez and Andrew Jewett)
+__version__="0.18"
+
+import sys
+import os
+from operator import itemgetter
+
+g_program_name    = __file__.split('/')[-1]
+
+#  To do that, first make a copy of the \"oplsaa.prm\" file
+#  (which can be downloaded from the TINKER web site).
+#  The lines in this file beginning with the word \"atoms\" should
+#  define the atoms which you plan to put in your simulation. All other 
+#  lines beginning with the word \"atoms\" should be deleted.
+#  (Leave the other sections of this file alone.)
+#""")
+
+
+
+#input data from file containing opls aa force field parameters.
+try:
+   f=open(sys.argv[1],"r")
+except:
+   sys.stderr.write("Error: \n"
+   "    You need to specify a file name as an input argument:\n"
+   "    python oplsaa_moltemplate.py <forcefield file name>\n"
+   "    (or the file name is specified incorrectly)\n")
+   sys.exit()
+
+
+sys.stderr.write(g_program_name+", version "+__version__+"\n"
+                 "Reading parameter file...\n")
+
+
+#output lt file
+g=open("oplsaa.lt","w")
+
+
+
+lines = f.readlines()
+
+
+
+# Ignore/Comment out lines before the "##  Atom Type Definitions  ##" section.
+
+for i in range(0, len(lines)):
+   if (lines[i].find("##  Atom Type Definitions  ##") != -1):
+      break
+   else:
+      lines[i] = '# ' + lines[i]
+
+
+# As of late 2014, there appear to be 906 atom types, but we don't assume this.
+# First try to infer out how many atom types there were in the original 
+# oplsaa.prm file, or at least find an upper bound on the atom-type numbers.
+# (Keep track of the maximum value of the first column in the "atom" section.)
+max_atomType = 0
+num_atomTypes = 0
+for line in lines:
+   # skip over text after a # comment character
+   ic = line.find('#') 
+   if ic != -1:
+      line = (line[:ic]).strip()
+   else:
+      line = line.strip()
+   # now look for lines beginning with the word "atom"
+   tokens = line.split()
+   if ((len(tokens)>2) and (tokens[0] == "atom")):
+       num_atomTypes += 1
+       if (int(tokens[1]) > max_atomType):
+          max_atomType = int(tokens[1])
+
+if num_atomTypes > 25:
+   sys.stderr.write("\n"
+      "(Note: If your computer freezes while running "+g_program_name+",\n"
+      "       it could be because you forgot to edit the .prm file.\n"
+      "       The original \"oplsaa.prm\" file distributed with TINKER has over 900 atom\n"
+      "       types.  If you run "+g_program_name+" on this file, it may freeze or\n"
+      "       crash.  Instead, run "+g_program_name+" on a SUBSET of the OPLS atoms\n"
+      "       relevant to your problem.  To do that, delete the lines from the .prm\n"
+      "       file beginning with \"atom\" which you do not need.)\n\n")
+
+#temporary storage file
+h=open("temp.txt","w+")
+atom_lookup={} #this dictionary contains all the atom ffid's as a key and the number of atoms with that key
+#atom=[[10000,10000] for i in range(906)]  <- don't assume there are 906 atoms
+atom=[[-10000,-10000] for i in range(0,max_atomType+1)]
+#charge_by_type={} # lookup charge by atom type
+#vdw_by_type={}    # lookup epsilon & sigma paramters by atom type
+charge_by_type=[0.0 for i in range(0,max_atomType+1)]    # lookup charge by atom
+vdw_by_type=[(0.0,0.0) for i in range(0,max_atomType+1)] # lookup epsilon & sigma
+
+
+
+#atom is declared this way so for sorting purposes.  
+#atom contains the following data upon allocation
+#atom[][0]=atom_id( Important for partial charges and non_bonded interactions)
+#atom[][1]=atom_ffid( Important for stretches, bending, torsions and impropers)
+#atom[][2]=atom_mass
+#atom[][3]=partial charge
+#atom[][4]=non_bonding sigma
+#atom[][5]=non_bonding epsilon
+#atom[][6]=atom comment
+bond=[]
+#bond contains the following data
+#bond[0]=atom 1 ffid
+#bond[1]=atom 2 ffid
+#bond[2]=bond spring constant(OPLS-aa compatible)
+#bond[3]=equilibrium bond distance(Angstrom)
+angle=[]
+#angle contains the following data
+#angle[0]=atom 1 ffid
+#angle[1]=atom 2 ffid
+#angle[2]=atom 3 ffid
+#angle[3]=spring constant
+#angle[4]=equilibrium angle (degrees)
+dihedral=[]
+#dihedral contains the following data
+#dihedral[0]=atom 1 ffid
+#dihedral[1]=atom 2 ffid
+#dihedral[2]=atom 3 ffid
+#dihedral[3]=atom 4 ffid
+#dihedral[4]=v1
+#dihedral[5]=v2
+#dihedral[6]=v3
+#dihedral[7]=v4
+improper=[]
+#improper[0]=atom 1 ffid
+#improper[1]=atom 2 ffid(central atom)
+#improper[2]=atom 3 ffid
+#improper[3]=atom 4 ffid
+#improper[4]=spring coefficient
+#improper[5]=equilibrium angle
+
+
+#This section gets all the parameters from the force field file
+for line in lines:
+
+   # skip over text after a # comment character
+   ic = line.find('#') 
+   if ic != -1:
+      line = (line[:ic]).strip()
+   else:
+      line = line.strip()
+
+   if line.find("atom") == 0:
+      line=line.split()
+      atom[int(line[1])-1]=[int(line[1]),int(line[2]),float(line[-2]),
+                            0.0,0.0,0.0," ".join(line[3:-2])]    
+   elif line.find("vdw") == 0:
+      line=line.split()
+      #vdw_temp.append([float(line[1]),float(line[2]),float(line[3])])
+      if (int(line[1]) <= max_atomType):
+         vdw_by_type[int(line[1])] = (float(line[2]),float(line[3]))
+   elif line.find("bond") == 0:
+      line=line.split()
+      bond.append([int(line[1]),int(line[2]),float(line[3]),float(line[4])])
+   elif line.find("angle") == 0:
+      line=line.split()
+      angle.append([int(line[1]),int(line[2]),int(line[3]),
+      float(line[4]),float(line[5])])
+   elif line.find("torsion") == 0:
+      line=line.split()
+      dihedral.append([int(line[1]),int(line[2]),int(line[3]),int(line[4]),
+      float(line[5]),float(line[8]), float(line[11]), 0.0])
+   elif line.find("charge") == 0:
+      line=line.split()
+      #charge_temp.append([int(line[1]),float(line[2])])
+      if (int(line[1]) <= max_atomType):
+         charge_by_type[int(line[1])] = float(line[2])
+   elif line.find("imptors") == 0:
+      line=line.split()
+      improper.append([int(line[1]), int(line[2]), 
+      int(line[3]), int(line[4]), float(line[5]), float(line[6])])
+
+if len(atom) > 600:
+   sys.stderr.write("WARNING: The number of atom types in your file exceeds 600\n"
+                    "         (You were supposed to edit out the atoms you don't need.\n"
+                    "          Not doing this may crash your computer.)\n"
+                    "\n"
+                    "         Proceed? (Y/N): ")
+   reply = sys.stdin.readline()
+   if find(reply.strip().lower(), 'y') != 0:
+      exit(0)
+
+#adding the charge and Lennard Jones parameters to
+#to each atom type.
+#----------------------------------------------#
+for i in range(0,len(atom)):
+   atom_type_num = atom[i][0]
+   #q = charge_by_type.get(atomTypeNum)
+   #if q:
+   #   atom[i][3] = q
+   if atom_type_num != -10000:
+      q = charge_by_type[atom_type_num]
+      atom[i][3] = q
+
+for i in range(0,len(atom)):
+   atom_type_num = atom[i][0]
+   #vdw_params = vdw_by_type.get(atomTypeNum)
+   #if vdw_params:
+   #   atom[i][4] = vdw_params[0]
+   #   atom[i][5] = vdw_params[1]
+   if atom_type_num != -10000:
+      vdw_params = vdw_by_type[atom_type_num]
+      atom[i][4] = vdw_params[0]
+      atom[i][5] = vdw_params[1]
+   
+del(charge_by_type)
+del(vdw_by_type)
+
+#----------------------------------------------------------#
+#begin writing content to lt file
+g.write("OPLSAA {\n\n" )
+
+#write out the atom masses
+#----------------------------------------------------------#
+g.write("  write_once(\"Data Masses\"){\n")#checked with gaff
+for i,x in enumerate(atom):
+   if x[0] != -10000:
+     g.write("    @atom:{} {} #{} partial charge={}\n".format(
+     x[0],x[2],x[6],x[3]))
+g.write("  } #(end of atom masses)\n\n")
+#----------------------------------------------------------#
+
+
+#write out the pair coefficients
+#----------------------------------------------------------#
+g.write("  write_once(\"In Settings\"){\n")#checked with gaff
+for i,x in enumerate(atom):
+  if x[0] != -10000:
+   g.write("    pair_coeff @atom:{0} @atom:{0} lj/cut/coul/long {1} {2}\n".format(x[0],x[5],x[4]))
+g.write("  } #(end of pair coeffs)\n\n")
+
+g.write("  write_once(\"In Charges\"){\n")#checked with gaff
+for i,x in enumerate(atom):
+  if x[0] != -10000:
+   g.write("    set type @atom:{0} charge {1}\n".format(x[0],x[3]))
+g.write("  } #(end of atom charges)\n\n")
+
+#-----------------------------------------------------------#
+
+# This part of the code creates a lookup dictionary
+# that allows you to find every type of atom by its 
+# force field id. force field id is the id number
+# relevant to bonds, angles, dihedrals, and impropers.
+# This greatly increases the speed of angle, bond, dihedral
+# and improper assignment.
+#------------------------------------------------------------#
+atom=sorted(atom,key=itemgetter(1))
+atom_ffid=0
+for x in atom:
+        if x[1]==atom_ffid:
+                atom_lookup[x[1]].append(x[0])
+        elif x[1]>atom_ffid:
+           atom_lookup[x[1]]=[x[0]]
+           atom_ffid=x[1]
+atom_lookup[0]=["*"]
+#-------------------------------------------------------------#
+
+
+#writing out the bond coefficients and bond parameters#
+#-------------------------------------------------------------#
+g.write("  write_once(\"In Settings\") {\n")
+index1=0
+for x in bond:
+  for y in atom_lookup.get(x[0],[]):
+    for z in atom_lookup.get(x[1],[]):
+      #g.write("    bond_coeff @bond:{}-{} harmonic {} {}\n".format(y,z,x[2]/2,x[3]))
+      # Miguel Gonzales corrected this line to:
+      g.write("    bond_coeff @bond:{}-{} harmonic {} {}\n".format(y,z,x[2],x[3]))
+      h.write("    @bond:{0}-{1} @atom:{0} @atom:{1}\n".format(y,z))
+g.write("  } #(end of bond_coeffs)\n\n")
+h.seek(0,0)      
+g.write("  write_once(\"Data Bonds By Type\") {\n")
+for line in h.readlines():
+  g.write(line)
+g.write("  } #(end of bonds by type)\n\n")
+del(bond)
+h.close()
+#-----------------------------------------------------------#
+h=open("temp.txt","w+")
+
+#writing out angle coefficients and angles by type.---------#
+#-----------------------------------------------------------#  
+g.write("  write_once(\"Data Angles By Type\"){\n") 
+for x in angle:
+  for y in atom_lookup.get(x[0],[]):
+    for z in atom_lookup.get(x[1],[]):
+      for u in atom_lookup.get(x[2],[]):
+         #print(y,z,u,x)
+         #h.write("    angle_coeff @angle:{}-{}-{} harmonic {} {}\n".format(y,z,u,x[3]/2.0,x[4]))
+         # Miguel Gonzales corrected this line:
+         h.write("    angle_coeff @angle:{}-{}-{} harmonic {} {}\n".format(y,z,u,x[3],x[4]))
+         g.write("    @angle:{0}-{1}-{2} @atom:{0} @atom:{1} @atom:{2}\n".format(y,z,u))
+
+
+g.write("  } #(end of angles by type)\n\n") 
+h.seek(0,0)
+g.write("  write_once(\"In Settings\" ){\n")
+for line in h.readlines():
+        g.write(line)
+g.write("  } #(end of angle_coeffs)\n\n")                    
+del(angle)           
+h.close()
+#----------------------------------------------------------#
+
+#writing dihedrals by type and dihedral coefficients-------#
+h=h=open("temp.txt","w+")
+g.write("  write_once(\"Data Dihedrals By Type\") {\n")
+#print(atom_lookup)
+for x in dihedral:
+  for y in atom_lookup.get(x[0],[]):
+    for z in atom_lookup.get(x[1],[]):
+      for u in atom_lookup.get(x[2],[]): 
+        for v in atom_lookup.get(x[3],[]):
+          if x[0]!=0 and x[3]!=0:
+            g.write("    @dihedral:{0}-{1}-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(
+            y,z,u,v))
+            h.write("    dihedral_coeff @dihedral:{}-{}-{}-{} opls {} {} {} {}\n".format(
+            y,z,u,v,x[4],x[5],x[6],x[7]))
+          elif x[0]==0 and x[3]!=0:
+            g.write("    @dihedral:0-{1}-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(
+            y,z,u,v))
+            h.write("    dihedral_coeff @dihedral:0-{}-{}-{} opls {} {} {} {}\n".format(
+            z,u,v,x[4],x[5],x[6],x[7]))
+          elif x[0]==0 and x[3]==0:
+            g.write("    @dihedral:0-{1}-{2}-0 @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(
+            y,z,u,v))
+            #h.write("    dihedral_coeff @dihedral:0-{}-{}-0 harmonic {} {} {} {}\n".format(
+            h.write("    dihedral_coeff @dihedral:0-{}-{}-0 opls {} {} {} {}\n".format(
+            z,u,x[4],x[5],x[6],x[7]))       
+ 
+del(dihedral)
+g.write("  } #(end of Dihedrals by type)\n\n")               
+h.seek(0,0)   
+g.write("  write_once(\"In Settings\") {\n") 
+for line in h.readlines():
+   g.write(line)
+g.write("  } #(end of dihedral_coeffs)\n\n")
+h.close()
+#-----------------------------------------------------------------------#
+
+#----writing out improper coefficients and impropers by type------------# 
+h=open("temp.txt","w+")
+g.write("  write_once(\"Data Impropers By Type (opls_imp.py)\") {\n")
+for x in improper:
+  for y in atom_lookup.get(x[0],[]):
+    for z in atom_lookup.get(x[1],[]):
+      for u in atom_lookup.get(x[2],[]): 
+        for v in atom_lookup.get(x[3],[]):
+         # Notation: let I,J,K,L denote the atom types ("biotypes") 
+         #  listed in the order they appear in the "oplsaa.prm" file.
+         # (I think J and L are represented by "u" and "v" in the code here.)
+         # It looks like the "oplsaa.prm" file distributed with tinker
+         # treats the third atom ("K") as the central atom.
+         # After checking the code, it appears that the improper angle is
+         # calculated as the angle between the I,J,K and the J,K,L planes
+         if x[0]==0 and x[1]==0 and x[3]==0:
+            g.write("    @improper:0-0-{2}-0 @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(y,z,u,v))
+            h.write("    improper_coeff @improper:0-0-{2}-0 harmonic {4} {5} \n".format(y,z,u,v,x[4]/2,180))
+         else:
+            g.write("    @improper:0-0-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(y,z,u,v))
+            h.write("    improper_coeff @improper:0-0-{2}-{3} harmonic {4} {5} \n".format(y,z,u,v,x[4]/2,180))
+
+
+g.write("  } #(end of impropers by type)\n\n") 
+h.seek(0,0)   
+g.write("  write_once(\"In Settings\") {\n") 
+for line in h.readlines():
+   g.write(line)
+g.write("  } #(end of improp_coeffs)\n\n")
+#-----------------------------------------------------------------------#
+
+#This section writes out the input parameters required for an opls-aa simulation
+# lammps.
+g.write("  write_once(\"In Init\") {\n")
+g.write("    units real\n")
+g.write("    atom_style full\n")
+g.write("    bond_style hybrid harmonic\n")
+g.write("    angle_style hybrid harmonic\n")
+g.write("    dihedral_style hybrid opls\n")
+g.write("    improper_style hybrid harmonic\n")
+#g.write("    pair_style hybrid lj/cut/coul/cut 10.0 10.0\n")
+g.write("    pair_style hybrid lj/cut/coul/long 10.0 10.0\n")
+g.write("    pair_modify mix geometric\n")
+g.write("    special_bonds lj/coul 0.0 0.0 0.5\n")    
+g.write("    kspace_style pppm 0.0001\n")
+g.write("  } #end of init parameters\n\n")
+g.write("} # OPLSAA\n")
+f.close()
+g.close()
+h.close()
+os.remove("temp.txt")
+
+
+sys.stderr.write("...finished.\n")
+
+
+
+   
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
new file mode 100644
index 0000000000..ea7a9ade76
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
@@ -0,0 +1,146 @@
+#   This file is a heavily redacted version of the "oplsaa.prm" file distributed
+# with TINKER (Downloaded April, 2014).  This version only contains information
+# relevant to alkane chains.  The complete version of that file works with most
+# small organic molecules and you can use that file with moltemplate too.
+# Unfortunately, I do not own or have permission to distribute that file.  
+# You can download the latest complete version of that file here:
+#
+# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
+#
+#   When building your own molecules, you should download this file, and delete
+# only the lines from the "atoms" section which you don't need. (But leave the
+# rest of that file alone.)  Rename the resulting file "oplsaa_subset.prm"
+# Then you can create an oplsaa.lt file (which moltemplate.sh needs) this way:
+#   python oplsaa_moltemplate.py oplsaa_subset.prm
+# Then copy the newly created "oplsa.lt" file to the directory where you
+# plan to run moltemplate, and run moltemplate:
+#   moltemplate system.lt
+
+
+      ##############################
+      ##                          ##
+      ##  Force Field Definition  ##
+      ##                          ##
+      ##############################
+
+
+forcefield              OPLS-AA
+
+vdwindex                TYPE
+vdwtype                 LENNARD-JONES
+radiusrule              GEOMETRIC
+radiustype              SIGMA
+radiussize              DIAMETER
+epsilonrule             GEOMETRIC
+torsionunit             0.5
+imptorunit              0.5
+vdw-14-scale            2.0
+chg-14-scale            2.0
+electric                332.06
+dielectric              1.0
+
+
+      #############################
+      ##                         ##
+      ##  Literature References  ##
+      ##                         ##
+      #############################
+
+
+The parameters supplied with TINKER are from "OPLS All-Atom Parameters
+for Organic Molecules, Ions, Peptides & Nucleic Acids, July 2008" as
+provided by W. L. Jorgensen, Yale University during June 2009. These
+parameters are taken from those distributed with BOSS Version 4.8.
+
+Note that "atom type" numbers and not "atom class" numbers are used
+to index van der Waals parameters, see the "vdwindex" keyword above
+
+The atom types with (UA) in the description are "united atom" values,
+ie, OPLS-UA, where any nonpolar hydrogen atoms are combined onto their
+attached atoms. All other parameters are "all-atom", OPLS-AA, including
+explicit hydrogen atoms.
+
+
+      #############################
+      ##                         ##
+      ##  Atom Type Definitions  ##
+      ##                         ##
+      #############################
+
+
+atom         80   13    CT    "Alkane CH3-"                  6    12.011    4
+atom         81   13    CT    "Alkane -CH2-"                 6    12.011    4
+atom         85   46    HC    "Alkane H-C"                   1     1.008    1
+
+
+      ################################
+      ##                            ##
+      ##  Van der Waals Parameters  ##
+      ##                            ##
+      ################################
+
+
+vdw          80               3.5000     0.0660
+vdw          81               3.5000     0.0660
+vdw          85               2.5000     0.0300
+
+
+bond         13   13          268.00     1.5290
+bond         13   46          340.00     1.0900
+
+
+      ################################
+      ##                            ##
+      ##  Angle Bending Parameters  ##
+      ##                            ##
+      ################################
+
+
+angle        13   13   13      58.35     112.70
+angle        46   13   46      33.00     107.80
+angle        13   13   46      37.50     110.70
+
+
+      ############################
+      ##                        ##
+      ##  Torsional Parameters  ##
+      ##                        ##
+      ############################
+
+
+    ###################################################################
+    ##                                                               ##
+    ##  Alternative Torsional Parameter Values for Use with OPLS-AA  ##
+    ##                                                               ##
+    ##  For some torsions, OPLS-AA has multiple possible parameter   ##
+    ##  values; the list below shows functional groups for which     ##
+    ##  these alternate (commented) values should be preferred; the  ##
+    ##  values are in the same order as in the full parameter list   ##
+    ##                                                               ##
+    ##   13   13   13   13      hydrocarbon (default)                ##
+    ##   13   13   13   13      perfluoroalkane                      ##
+    ##                                                               ##
+    ###################################################################
+
+
+torsion       0   13   13   13      1.711 0.0 1  -0.500 180.0 2   0.663 0.0 3
+#torsion      0   13   13   13     -1.336 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      13   13   13   13      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
+#torsion   13   13   13   13  6.622 0. 1 0.948 180. 2 -1.388 0. 3 -2.118 180. 4
+torsion      13   13   13   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+torsion      46   13   13   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+
+
+
+
+      ########################################
+      ##                                    ##
+      ##  Atomic Partial Charge Parameters  ##
+      ##                                    ##
+      ########################################
+
+
+charge       80              -0.1800
+charge       81              -0.1200
+charge       85               0.0600
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/system.lt
new file mode 100644
index 0000000000..f62ecc09b6
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/moltemplate_files/system.lt
@@ -0,0 +1,31 @@
+import "alkane50.lt"  # Defines the "Alkane50" molecule
+
+
+polymer = new Alkane50
+
+
+
+# Specify the size of the world the polymer lives in:
+write_once("Data Boundary") {
+   0.0  72.0  xlo xhi
+   0.0  72.0  ylo yhi
+   0.0  72.0  zlo zhi
+}
+
+
+
+
+
+###############################################################################
+# Note: If you want to create multiple polymers, and/or mix them with other 
+#       molecules, just add more "new" commands, for example:
+# polymer1 = new Alkane50.move(0,0,10)
+# polymer2 = new Alkane50.move(0,0,20)
+#    :   
+#       ...or use array notation, for example:
+# polymers = new Alkane50[20].move(0,0,10)
+#
+# Note: Multidimensional arrays can be used to fill a planar region or a volume
+# polymers = new Alkane50 [4].move(0, 0, 30.0)
+#                         [4].move(0, 30.0, 0)
+#                         [2].move(70.0, 0, 0)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/run.in.min b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/run.in.min
new file mode 100644
index 0000000000..fc85e4c464
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/run.in.min
@@ -0,0 +1,40 @@
+# PREREQUISITES:
+#
+#     You must use moltemplate.sh to create 3 files:
+#        system.data  system.in.init  system.in.settings
+#     (Follow the instructions in README_setup.sh, 
+#      or run the file as a script using ./README_setup.sh)
+#
+# ------------------------------- Initialization Section --------------------
+
+include         "system.in.init"
+
+# ------------------------------- Atom Definition Section -------------------
+
+read_data       "system.data"
+
+# ------------------------------- Settings Section --------------------------
+
+include         "system.in.settings"
+include         "system.in.charges"
+
+# ------------------------------- Run Section -------------------------------
+
+
+# -- minimization protocol --
+
+# Note: The minimization step is not necessary in this example.  However
+#       in general, it's always a good idea to minimize the system beforehand.
+#       (The "fShakeSPCE" fix was defined in system.in.settings. 
+#        It is incompatible with "minimize", so we disable it first.)
+thermo        50
+dump            1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
+minimize 1.0e-4 1.0e-6 100000 400000
+
+
+# (The "write_restart" and "read_restart" commands were buggy in 2012, 
+#  but they should work also.  I prefer "write_data" and "read_data".)
+
+write_data   system_after_min.data
+
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/run.in.nvt
new file mode 100644
index 0000000000..d5b77423a2
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/run.in.nvt
@@ -0,0 +1,38 @@
+# PREREQUISITES:
+#
+#   1) You must use moltemplate.sh to create 3 files:
+#        system.data  system.in.init  system.in.settings
+#      (Follow the instructions in README_setup.sh, 
+#       or run the file as a script using ./README_setup.sh)
+#   2) You must minimize the system beforehand by using "run.in.min".
+#      This will create the file "system_after_min.data" which this file reads.
+
+# ------------------------------- Initialization Section --------------------
+
+include         "system.in.init"
+
+# ------------------------------- Atom Definition Section -------------------
+
+# Read the coordinates generated by an earlier simulation
+
+read_data       "system_after_min.data"
+
+# ------------------------------- Settings Section --------------------------
+
+include         "system.in.settings"
+include         "system.in.charges"
+
+# ------------------------------- Run Section -------------------------------
+
+# -- simulation protocol --
+
+
+timestep        1.0
+dump            1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz
+fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
+thermo          500
+#thermo_modify  flush yes
+
+run		1000000
+
+write_data   system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/README.TXT
new file mode 100644
index 0000000000..f78addd5ed
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/README.TXT
@@ -0,0 +1,13 @@
+This is an example of how to use the OPLSAA force-field in LAMMPS
+(using moltemplate.sh and Jason Lambert's oplsaa_moltemplate.py conversion tool)
+
+As of 2014-12-19, this code has not been tested for accuracy.
+(See the WARNING.TXT file.)
+
+step 1)
+To build the files which LAMMPS needs, follow the instructions in:
+README_setup.sh
+
+step 2)
+To run LAMMPS with these files, follow these instructions:
+README_run.sh
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/README_run.sh b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/README_run.sh
new file mode 100755
index 0000000000..8b01ab92d7
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/README_run.sh
@@ -0,0 +1,39 @@
+# --- Running LAMMPS ---
+# -------- REQUIREMENTS: ---------
+# 1) This example requires building LAMMPS with the "USER-MISC" package.
+#    (because it makes use of "gaff.lt" which uses dihedral_style fourier)
+#    To do this, type "make yes-user-misc" before compiling LAMMPS.
+#   http://lammps.sandia.gov/doc/Section_start.html#start_3
+# -------- PREREQUISITES: --------
+# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
+# input scripts which link to the input scripts and data files
+# you hopefully have created earlier with moltemplate.sh:
+#   system.in.init, system.in.settings, system.data
+# If not, carry out the instructions in "README_setup.sh".
+#
+#  -- Instructions: --
+# If "lmp_linux" is the name of the command you use to invoke lammps,
+# then you would run lammps on these files this way:
+
+
+lmp_linux -i run.in.npt  # minimization and simulation at constant pressure
+lmp_linux -i run.in.nvt  # minimization and simulation at constant volume
+
+#(Note: The constant volume simulation lacks pressure equilibration. These are
+#       completely separate simulations. The results of the constant pressure
+#       simulation might be ignored when beginning the simulation at constant 
+#       volume.  (This is because restart files in LAMMPS don't always work,
+#       and I was spending a lot of time trying to convince people it was a
+#       LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
+#       Read the "run.in.nvt" file to find out how to use the "read_restart"
+#       command to load the results of the pressure-equilibration simulation,
+#       before beginning a constant-volume run.
+
+
+
+
+
+# If you have compiled the MPI version of lammps, you can run lammps in parallel
+#mpirun -np 4 lmp_linux -i run.in.npt
+#mpirun -np 4 lmp_linux -i run.in.nvt
+# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/README_setup.sh
new file mode 100755
index 0000000000..b3180b7e0e
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/README_setup.sh
@@ -0,0 +1,34 @@
+# -------- REQUIREMENTS: ---------
+#  You must define your MOLTEMPLATE_PATH environment variable
+#  and set it to the "common" subdirectory of your moltemplate distribution.
+#  (See the "Installation" section in the moltemplate manual.)
+
+
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+  # Create the "oplsaa.lt" file which moltemplate will need
+
+  cd oplsaa_lt_generator/
+  ./oplsaa_moltemplate.py  oplsaa_subset.prm
+  mv -f oplsaa.lt ..
+  cd ..
+
+  # run moltemplate
+
+  moltemplate.sh system.lt
+
+  # This will generate various files with names ending in *.in* and *.data. 
+  # Move them to the directory where you plan to run LAMMPS (in this case "../")
+  mv -f system.data system.in* ../
+
+  # Optional:
+  # The "./output_ttree/" directory is full of temporary files generated by 
+  # moltemplate.  They can be useful for debugging, but are usually thrown away.
+  rm -rf output_ttree/
+
+  # Optional:
+  # Delete the "oplsaa.lt" file:
+  rm -f oplsaa.lt
+
+cd ../
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/README_visualize.txt
new file mode 100644
index 0000000000..019afc1444
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/README_visualize.txt
@@ -0,0 +1,87 @@
+
+ ------- To view a lammps trajectory in VMD --------
+
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.  
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu  Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+   topo readlammpsdata system.data full
+   animate write psf system.psf
+
+2) 
+
+Later, to Load a trajectory in VMD:
+
+  Start VMD
+  Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+  (Don't close the window yet.)
+ -Browse to select the trajectory file.
+  If necessary, for "file type" select: "LAMMPS Trajectory"
+  Load it.
+
+   ----  A note on trajectory format: -----
+If the trajectory is a DUMP file, then make sure the it contains the
+information you need for pbctools (see below.  I've been using this 
+command in my LAMMPS scripts to create the trajectories:
+
+  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
+
+It's a good idea to use an atom_style which supports molecule-ID numbers 
+so that you can assign a molecule-ID number to each atom.  (I think this 
+is needed to wrap atom coordinates without breaking molecules in half.)
+
+Of course, you don't have to save your trajectories in DUMP format, 
+(other formats like DCD work fine)  I just mention dump files 
+because these are the files I'm familiar with.
+
+3) -----  Wrap the coordinates to the unit cell
+          (without cutting the molecules in half)
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu  Extensions->Tk Console
+d) Try entering these commands:
+
+    pbc wrap -compound res -all
+    pbc box
+
+    ----- Optional ----
+    Sometimes the solvent or membrane obscures the view of the solute.
+    It can help to shift the location of the periodic boundary box 
+    To shift the box in the y direction (for example) do this:
+
+    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
+    pbc box -shiftcenterrel {0.0 0.15 0.0}
+
+    Distances are measured in units of box-length fractions, not Angstroms.
+
+    Alternately if you have a solute whose atoms are all of type 1, 
+    then you can also try this to center the box around it:
+
+    pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+4) 
+    You should check if your periodic boundary conditions are too small.
+    To do that:
+       select Graphics->Representations menu option
+       click on the "Periodic" tab, and 
+       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
+
+5) Optional: If you like, change the atom types in the PSF file so 
+   that VMD recognizes the atom types, use something like:
+
+sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
+sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
+sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
+
+(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/images/benzene.jpg b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/images/benzene.jpg
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diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/images/ethylene+benzene_box80x80x80_LR.jpg b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/images/ethylene+benzene_box80x80x80_LR.jpg
new file mode 100644
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diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/images/ethylene.jpg b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/images/ethylene.jpg
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diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/benzene.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/benzene.lt
new file mode 100644
index 0000000000..1293cb1e4d
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/benzene.lt
@@ -0,0 +1,45 @@
+import "oplsaa.lt"
+
+# The "oplsaa.lt" file contains force-field definitions and masses for the 
+# atoms in your system.  See oplsaa_lt_generator/README.TXT for details.
+
+# Note:
+# Atom type @atom:90 corresponds to "Aromatic C"
+# Atom type @atom:91 corresponds to "Aromatic H-C"
+
+Benzene inherits OPLSAA {
+
+  write('Data Atoms') {
+    $atom:C1  $mol @atom:90   0.00    5.274   1.999  -8.568  # "Aromatic C"
+    $atom:C2  $mol @atom:90   0.00    6.627   2.018  -8.209  # "Aromatic C"
+    $atom:C3  $mol @atom:90   0.00    7.366   0.829  -8.202  # "Aromatic C"
+    $atom:C4  $mol @atom:90   0.00    6.752  -0.379  -8.554  # "Aromatic C"
+    $atom:C5  $mol @atom:90   0.00    5.399  -0.398  -8.912  # "Aromatic C"
+    $atom:C6  $mol @atom:90   0.00    4.660   0.791  -8.919  # "Aromatic C"
+    $atom:H11  $mol @atom:91  0.00    4.704   2.916  -8.573  # "Aromatic H-C"
+    $atom:H21  $mol @atom:91  0.00    7.101   2.950  -7.938  # "Aromatic H-C"
+    $atom:H31  $mol @atom:91  0.00    8.410   0.844  -7.926  # "Aromatic H-C"
+    $atom:H41  $mol @atom:91  0.00    7.322  -1.296  -8.548  # "Aromatic H-C"
+    $atom:H51  $mol @atom:91  0.00    4.925  -1.330  -9.183  # "Aromatic H-C"
+    $atom:H61  $mol @atom:91  0.00    3.616   0.776  -9.196  # "Aromatic H-C"
+  }
+  # Note: You don't have to specify the charge in this example because
+  #       we are using the OPLSAA force-field assigns this by atom-type.
+  #       Just leave these numbers as 0.00 for now.
+
+  write('Data Bond List') {
+    $bond:C12  $atom:C1 $atom:C2
+    $bond:C23  $atom:C2 $atom:C3
+    $bond:C34  $atom:C3 $atom:C4
+    $bond:C45  $atom:C4 $atom:C5
+    $bond:C56  $atom:C5 $atom:C6
+    $bond:C61  $atom:C6 $atom:C1
+    $bond:C1H1 $atom:C1 $atom:H11
+    $bond:C2H2 $atom:C2 $atom:H21
+    $bond:C3H3 $atom:C3 $atom:H31
+    $bond:C4H4 $atom:C4 $atom:H41
+    $bond:C5H5 $atom:C5 $atom:H51
+    $bond:C6H6 $atom:C6 $atom:H61
+  }
+
+} # Benzene
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/ethylene.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/ethylene.lt
new file mode 100644
index 0000000000..626c731b02
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/ethylene.lt
@@ -0,0 +1,43 @@
+import "oplsaa.lt"
+
+# The "oplsaa.lt" file contains force-field definitions and masses for the 
+# atoms in your system.  See oplsaa_lt_generator/README.TXT for details.
+
+# Note:
+# Atom type 88 corresponds to "Alkene H2-C="
+# Atom type 89 corresponds to "Alkene H-C="
+
+
+
+Ethylene inherits OPLSAA {
+
+  # atom-id  mol-id  atom-type charge      X         Y        Z
+
+  write('Data Atoms') {
+    $atom:C1  $mol @atom:88  0.00  -0.6695    0.000000  0.000000
+    $atom:C2  $mol @atom:88  0.00   0.6695    0.000000  0.000000
+    $atom:H11 $mol @atom:89  0.00  -1.234217 -0.854458  0.000000
+    $atom:H12 $mol @atom:89  0.00  -1.234217  0.854458  0.000000
+    $atom:H21 $mol @atom:89  0.00   1.234217 -0.854458  0.000000
+    $atom:H22 $mol @atom:89  0.00   1.234217  0.854458  0.000000
+  }
+  # Note: You don't have to specify the charge in this example because
+  #       we are using the OPLSAA force-field assigns this by atom-type.
+  #       Just leave these numbers as 0.00 for now.
+
+  write('Data Bond List') {
+    $bond:C12  $atom:C1 $atom:C2
+    $bond:C1H1 $atom:C1 $atom:H11
+    $bond:C1H2 $atom:C1 $atom:H12
+    $bond:C2H1 $atom:C2 $atom:H21
+    $bond:C2H2 $atom:C2 $atom:H22
+  }
+
+} # Ethylene
+
+
+
+# Note: You don't need to supply the partial partial charges of the atoms.
+#       If you like, just fill the fourth column with zeros ("0.000").
+#       Moltemplate and LAMMPS will automatically assign the charge later
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/log.lammps b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/log.lammps
new file mode 100644
index 0000000000..e69de29bb2
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
new file mode 100644
index 0000000000..d5e469af37
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
@@ -0,0 +1,3 @@
+
+OPLSAA force-field conversion tools provided by Jason Lambert.
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/README.TXT
new file mode 100644
index 0000000000..b3063ce87b
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/README.TXT
@@ -0,0 +1,110 @@
+This directory contains instructions for creating a a moltemplate file
+("oplsaa.lt") containing force-field definitions relevant to the 
+"ethylene+benzene" example.  (However, these instructions should work 
+for other molecules too.)
+
+First, check and see if there is an "oplsaa_subset.prm" file present.
+If not, then download this file:
+
+http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
+   This file is also available here:
+http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm
+
+and save this file as "oplsaa_subset.prm".  Then you must EDIT THIS FILE
+so that it only contains atom types you plan to have in your simulation
+(see below for details).  Then run the opls_moltemplate.py script this way:
+
+
+python oplsaa_moltemplate.py  oplsaa_subset.prm
+
+
+This will create a file named "oplsaa.lt"
+Look over the newly created "oplsaa.lt" file.
+Then move this file to wherever you plan to run moltemplate.  For example:
+
+mv -f oplsaa.lt ..
+
+----- DETAILS: Editing the "oplsaa_subset.prm" file -------
+
+Again, before you run "oplsaa_moltemplate.py", you must edit the "oplsaa.prm"
+file (or "oplsaa_subset.prm file) and eliminate atom types which do not 
+correspond to any of the atoms in your simulation.  This means you must
+look for lines near the beginning of this file which begin with the word "atom"
+and refer to atom types which appear in the simulation you plan to run.  All
+other lines (beginning with the word "atom") must be deleted or commented out.
+(Leave the rest of the file alone.)
+
+For example:
+If you were working with ethylene and benzene you would delete every line
+beginning with the word "atom", except for these four lines:
+
+# for ethylene:
+atom         88   47    CM    "Alkene H2-C="                 6    12.011    3
+atom         89   46    HC    "Alkene H-C="                  1     1.008    1
+# for benzene:
+atom         90   48    CA    "Aromatic C"                   6    12.011    3
+atom         91   49    HA    "Aromatic H-C"                 1     1.008    1
+
+Then you are ready to run oplsaa_moltemplate.py on this file.
+
+(Note: Atom type numbers, like "88", "89", "47", etc... may vary depending on
+ when you downloaded "oplsaa.prm".)
+
+
+
+----- Using the "oplsaa.lt" file -----
+
+Once you have created the "oplsaa.lt" file, you can create files (like 
+ethylene.lt) which define molecules that refer to these atom types.
+Here is an excerpt from "ethyelene.lt":
+
+import "oplsaa.lt"
+Ethylene inherits OPLSAA {
+  write('Data Atoms') { 
+    list of atoms goes here ...
+  }
+  write('Data Bond List') { 
+    list of bonds goes here ...
+  }
+}
+
+And then run moltemplate.
+
+
+-----------  CHARGE: -----------
+
+By default, the OPLSAA force-field assigns atom charge according to atom type.
+When you run moltemplate, it will create a file named "system.in.charges",
+containing commands like:
+
+set type 2 charge -0.42
+set type 3 charge 0.21
+
+(This assumes your main moltemplate file is named "system.lt".  If it was
+named something else, eg "polymer.lt", then the file created by moltemplate
+will be named "polymer.in.charges".)
+
+Include these commands somewhere in your LAMMPS input script 
+(or use the LAMMPS "include" command to load the commands in system.in.charges)
+
+Note that the atom numbers (eg "2", "3") in this file will not match the 
+OPLS atom numbers.  (Check the output_ttree/ttree_assignments.txt file,
+created by moltemplate, to see a table of "@atom" type numbers translated 
+from OPLSAA into LAMMPS.)
+
+----------- CREDIT -----------
+
+If you use these tools and you publish a paper using OPLSAA, please also cite 
+the TINKER program.  (Because these examples use the "oplsaa.prm" file which
+is distributed with TINKER.)  I think these are the relevant citations:
+
+1) Ponder, J. W., & Richards, F. M. (1987). "An efficient newton�like method for molecular mechanics energy minimization of large molecules. Journal of Computational Chemistry", 8(7), 1016-1024.
+
+2) Ponder, J. W, (2004) "TINKER: Software tools for molecular design", http://dasher.wustl.edu/tinker/
+
+-------------------------------
+
+Jason Lambert and Andrew Jewett
+April, 2014
+
+Please email bugs to jewett.aij@gmail.com and jlamber9@gmail.com
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/README.TXT
new file mode 100644
index 0000000000..2fc1ea29ea
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/README.TXT
@@ -0,0 +1,16 @@
+MOST USERS SHOULD IGNORE THIS DIRECTORY.
+
+This directory contains versions of the oplsaa_subset.prm file
+which nearly all of the OPLSAA force-field information removed.
+However for the "ethylene+benzene" example, all of the essential
+parameters are contained in these files.  You can use oplsaa_moltemplate.py
+with either of these files and the physics should be the same.
+
+However there is no reason to do this.
+When you download the "oplsaa.prm" file from:
+http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
+(also http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm)
+...just remove the lines beginning with "atom" for atoms you don't need.
+You don't have to delete all the other irrelevant interactions.
+(In fact, it is hard to do that without making a mistake.
+ I recommend that you leave the rest of the oplsaa.prm file alone.)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_minimal.prm b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_minimal.prm
new file mode 100644
index 0000000000..b4078f1214
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_minimal.prm
@@ -0,0 +1,37 @@
+      #############################
+      ##  Atom Type Definitions  ##
+      #############################
+
+
+atom         88   47    CM    "Alkene H2-C="                 6    12.011    3
+atom         89   46    HC    "Alkene H-C="                  1     1.008    1
+atom         90   48    CA    "Aromatic C"                   6    12.011    3
+atom         91   49    HA    "Aromatic H-C"                 1     1.008    1
+
+vdw          88               3.5500     0.0760
+vdw          89               2.4200     0.0300
+vdw          90               3.5500     0.0700
+vdw          91               2.4200     0.0300
+
+bond         46   47          340.00     1.0800
+bond         47   47          549.00     1.3400
+bond         48   48          469.00     1.4000
+bond         48   49          367.00     1.0800
+
+angle        46   47   46      35.00     117.00
+angle        46   47   47      35.00     120.00
+angle        48   48   48      63.00     120.00
+angle        48   48   49      35.00     120.00
+
+torsion      46   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      48   48   48   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      49   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      48   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+
+imptors       0    0   47    0           30.000  180.0  2
+imptors       0    0   48    0            5.000  180.0  2
+
+charge       88              -0.2300
+charge       89               0.1150
+charge       90              -0.1150
+charge       91               0.1150
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_simplified.prm b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_simplified.prm
new file mode 100644
index 0000000000..6dbc6861ac
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_simplified.prm
@@ -0,0 +1,49 @@
+      #############################
+      ##  Atom Type Definitions  ##
+      #############################
+
+atom         88   47    CM    "Alkene H2-C="                 6    12.011    3
+atom         89   46    HC    "Alkene H-C="                  1     1.008    1
+atom         90   48    CA    "Aromatic C"                   6    12.011    3
+atom         91   49    HA    "Aromatic H-C"                 1     1.008    1
+
+vdw          88               3.5500     0.0760
+vdw          89               2.4200     0.0300
+vdw          90               3.5500     0.0700
+vdw          91               2.4200     0.0300
+
+bond         46   47          340.00     1.0800
+bond         47   47          549.00     1.3400
+bond         47   48          427.00     1.4330
+bond         48   48          469.00     1.4000
+bond         48   49          367.00     1.0800
+
+angle        46   47   46      35.00     117.00
+angle        46   47   47      35.00     120.00
+angle        46   47   48      35.00     123.30
+angle        47   47   48      85.00     117.00
+angle        48   48   48      63.00     120.00
+angle        47   48   48      70.00     124.00
+angle        48   48   49      35.00     120.00
+
+imptors       0    0   47    0           30.000  180.0  2
+imptors       0    0   48    0            5.000  180.0  2
+
+torsion      47   46   47   46      0.000 0.0 1  -8.000 180.0 2   0.000 0.0 3
+torsion       0   47   47    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      46   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      46   47   47   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      46   47   48   48      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
+torsion      47   47   48   48      1.241 0.0 1   3.353 180.0 2  -0.286 0.0 3
+torsion       0   48   48    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   48   48   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      47   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      48   48   48   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      48   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      49   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+
+charge       88              -0.2300
+charge       89               0.1150
+charge       90              -0.1150
+charge       91               0.1150
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/oplsaa_moltemplate.py b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/oplsaa_moltemplate.py
new file mode 100755
index 0000000000..32980aab1f
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/oplsaa_moltemplate.py
@@ -0,0 +1,408 @@
+#! /usr/bin/env python
+#
+# The purpose of this script is to create a moltemplate lt file for the oplsaa.
+# forcefield.  This will assist researchers in building complex simulations using
+# this OPLS-UA and the OPLS-AA forcefields.
+
+__author__="Jason Lambert"
+# (some additional corrections by Miguel Gonzalez and Andrew Jewett)
+__version__="0.18"
+
+import sys
+import os
+from operator import itemgetter
+
+g_program_name    = __file__.split('/')[-1]
+
+#  To do that, first make a copy of the \"oplsaa.prm\" file
+#  (which can be downloaded from the TINKER web site).
+#  The lines in this file beginning with the word \"atoms\" should
+#  define the atoms which you plan to put in your simulation. All other 
+#  lines beginning with the word \"atoms\" should be deleted.
+#  (Leave the other sections of this file alone.)
+#""")
+
+
+
+#input data from file containing opls aa force field parameters.
+try:
+   f=open(sys.argv[1],"r")
+except:
+   sys.stderr.write("Error: \n"
+   "    You need to specify a file name as an input argument:\n"
+   "    python oplsaa_moltemplate.py <forcefield file name>\n"
+   "    (or the file name is specified incorrectly)\n")
+   sys.exit()
+
+
+sys.stderr.write(g_program_name+", version "+__version__+"\n"
+                 "Reading parameter file...\n")
+
+
+#output lt file
+g=open("oplsaa.lt","w")
+
+
+
+lines = f.readlines()
+
+
+
+# Ignore/Comment out lines before the "##  Atom Type Definitions  ##" section.
+
+for i in range(0, len(lines)):
+   if (lines[i].find("##  Atom Type Definitions  ##") != -1):
+      break
+   else:
+      lines[i] = '# ' + lines[i]
+
+
+# As of late 2014, there appear to be 906 atom types, but we don't assume this.
+# First try to infer out how many atom types there were in the original 
+# oplsaa.prm file, or at least find an upper bound on the atom-type numbers.
+# (Keep track of the maximum value of the first column in the "atom" section.)
+max_atomType = 0
+num_atomTypes = 0
+for line in lines:
+   # skip over text after a # comment character
+   ic = line.find('#') 
+   if ic != -1:
+      line = (line[:ic]).strip()
+   else:
+      line = line.strip()
+   # now look for lines beginning with the word "atom"
+   tokens = line.split()
+   if ((len(tokens)>2) and (tokens[0] == "atom")):
+       num_atomTypes += 1
+       if (int(tokens[1]) > max_atomType):
+          max_atomType = int(tokens[1])
+
+if num_atomTypes > 25:
+   sys.stderr.write("\n"
+      "(Note: If your computer freezes while running "+g_program_name+",\n"
+      "       it could be because you forgot to edit the .prm file.\n"
+      "       The original \"oplsaa.prm\" file distributed with TINKER has over 900 atom\n"
+      "       types.  If you run "+g_program_name+" on this file, it may freeze or\n"
+      "       crash.  Instead, run "+g_program_name+" on a SUBSET of the OPLS atoms\n"
+      "       relevant to your problem.  To do that, delete the lines from the .prm\n"
+      "       file beginning with \"atom\" which you do not need.)\n\n")
+
+#temporary storage file
+h=open("temp.txt","w+")
+atom_lookup={} #this dictionary contains all the atom ffid's as a key and the number of atoms with that key
+#atom=[[10000,10000] for i in range(906)]  <- don't assume there are 906 atoms
+atom=[[-10000,-10000] for i in range(0,max_atomType+1)]
+#charge_by_type={} # lookup charge by atom type
+#vdw_by_type={}    # lookup epsilon & sigma paramters by atom type
+charge_by_type=[0.0 for i in range(0,max_atomType+1)]    # lookup charge by atom
+vdw_by_type=[(0.0,0.0) for i in range(0,max_atomType+1)] # lookup epsilon & sigma
+
+
+
+#atom is declared this way so for sorting purposes.  
+#atom contains the following data upon allocation
+#atom[][0]=atom_id( Important for partial charges and non_bonded interactions)
+#atom[][1]=atom_ffid( Important for stretches, bending, torsions and impropers)
+#atom[][2]=atom_mass
+#atom[][3]=partial charge
+#atom[][4]=non_bonding sigma
+#atom[][5]=non_bonding epsilon
+#atom[][6]=atom comment
+bond=[]
+#bond contains the following data
+#bond[0]=atom 1 ffid
+#bond[1]=atom 2 ffid
+#bond[2]=bond spring constant(OPLS-aa compatible)
+#bond[3]=equilibrium bond distance(Angstrom)
+angle=[]
+#angle contains the following data
+#angle[0]=atom 1 ffid
+#angle[1]=atom 2 ffid
+#angle[2]=atom 3 ffid
+#angle[3]=spring constant
+#angle[4]=equilibrium angle (degrees)
+dihedral=[]
+#dihedral contains the following data
+#dihedral[0]=atom 1 ffid
+#dihedral[1]=atom 2 ffid
+#dihedral[2]=atom 3 ffid
+#dihedral[3]=atom 4 ffid
+#dihedral[4]=v1
+#dihedral[5]=v2
+#dihedral[6]=v3
+#dihedral[7]=v4
+improper=[]
+#improper[0]=atom 1 ffid
+#improper[1]=atom 2 ffid(central atom)
+#improper[2]=atom 3 ffid
+#improper[3]=atom 4 ffid
+#improper[4]=spring coefficient
+#improper[5]=equilibrium angle
+
+
+#This section gets all the parameters from the force field file
+for line in lines:
+
+   # skip over text after a # comment character
+   ic = line.find('#') 
+   if ic != -1:
+      line = (line[:ic]).strip()
+   else:
+      line = line.strip()
+
+   if line.find("atom") == 0:
+      line=line.split()
+      atom[int(line[1])-1]=[int(line[1]),int(line[2]),float(line[-2]),
+                            0.0,0.0,0.0," ".join(line[3:-2])]    
+   elif line.find("vdw") == 0:
+      line=line.split()
+      #vdw_temp.append([float(line[1]),float(line[2]),float(line[3])])
+      if (int(line[1]) <= max_atomType):
+         vdw_by_type[int(line[1])] = (float(line[2]),float(line[3]))
+   elif line.find("bond") == 0:
+      line=line.split()
+      bond.append([int(line[1]),int(line[2]),float(line[3]),float(line[4])])
+   elif line.find("angle") == 0:
+      line=line.split()
+      angle.append([int(line[1]),int(line[2]),int(line[3]),
+      float(line[4]),float(line[5])])
+   elif line.find("torsion") == 0:
+      line=line.split()
+      dihedral.append([int(line[1]),int(line[2]),int(line[3]),int(line[4]),
+      float(line[5]),float(line[8]), float(line[11]), 0.0])
+   elif line.find("charge") == 0:
+      line=line.split()
+      #charge_temp.append([int(line[1]),float(line[2])])
+      if (int(line[1]) <= max_atomType):
+         charge_by_type[int(line[1])] = float(line[2])
+   elif line.find("imptors") == 0:
+      line=line.split()
+      improper.append([int(line[1]), int(line[2]), 
+      int(line[3]), int(line[4]), float(line[5]), float(line[6])])
+
+if len(atom) > 600:
+   sys.stderr.write("WARNING: The number of atom types in your file exceeds 600\n"
+                    "         (You were supposed to edit out the atoms you don't need.\n"
+                    "          Not doing this may crash your computer.)\n"
+                    "\n"
+                    "         Proceed? (Y/N): ")
+   reply = sys.stdin.readline()
+   if find(reply.strip().lower(), 'y') != 0:
+      exit(0)
+
+#adding the charge and Lennard Jones parameters to
+#to each atom type.
+#----------------------------------------------#
+for i in range(0,len(atom)):
+   atom_type_num = atom[i][0]
+   #q = charge_by_type.get(atomTypeNum)
+   #if q:
+   #   atom[i][3] = q
+   if atom_type_num != -10000:
+      q = charge_by_type[atom_type_num]
+      atom[i][3] = q
+
+for i in range(0,len(atom)):
+   atom_type_num = atom[i][0]
+   #vdw_params = vdw_by_type.get(atomTypeNum)
+   #if vdw_params:
+   #   atom[i][4] = vdw_params[0]
+   #   atom[i][5] = vdw_params[1]
+   if atom_type_num != -10000:
+      vdw_params = vdw_by_type[atom_type_num]
+      atom[i][4] = vdw_params[0]
+      atom[i][5] = vdw_params[1]
+   
+del(charge_by_type)
+del(vdw_by_type)
+
+#----------------------------------------------------------#
+#begin writing content to lt file
+g.write("OPLSAA {\n\n" )
+
+#write out the atom masses
+#----------------------------------------------------------#
+g.write("  write_once(\"Data Masses\"){\n")#checked with gaff
+for i,x in enumerate(atom):
+   if x[0] != -10000:
+     g.write("    @atom:{} {} #{} partial charge={}\n".format(
+     x[0],x[2],x[6],x[3]))
+g.write("  } #(end of atom masses)\n\n")
+#----------------------------------------------------------#
+
+
+#write out the pair coefficients
+#----------------------------------------------------------#
+g.write("  write_once(\"In Settings\"){\n")#checked with gaff
+for i,x in enumerate(atom):
+  if x[0] != -10000:
+   g.write("    pair_coeff @atom:{0} @atom:{0} lj/cut/coul/long {1} {2}\n".format(x[0],x[5],x[4]))
+g.write("  } #(end of pair coeffs)\n\n")
+
+g.write("  write_once(\"In Charges\"){\n")#checked with gaff
+for i,x in enumerate(atom):
+  if x[0] != -10000:
+   g.write("    set type @atom:{0} charge {1}\n".format(x[0],x[3]))
+g.write("  } #(end of atom charges)\n\n")
+
+#-----------------------------------------------------------#
+
+# This part of the code creates a lookup dictionary
+# that allows you to find every type of atom by its 
+# force field id. force field id is the id number
+# relevant to bonds, angles, dihedrals, and impropers.
+# This greatly increases the speed of angle, bond, dihedral
+# and improper assignment.
+#------------------------------------------------------------#
+atom=sorted(atom,key=itemgetter(1))
+atom_ffid=0
+for x in atom:
+        if x[1]==atom_ffid:
+                atom_lookup[x[1]].append(x[0])
+        elif x[1]>atom_ffid:
+           atom_lookup[x[1]]=[x[0]]
+           atom_ffid=x[1]
+atom_lookup[0]=["*"]
+#-------------------------------------------------------------#
+
+
+#writing out the bond coefficients and bond parameters#
+#-------------------------------------------------------------#
+g.write("  write_once(\"In Settings\") {\n")
+index1=0
+for x in bond:
+  for y in atom_lookup.get(x[0],[]):
+    for z in atom_lookup.get(x[1],[]):
+      #g.write("    bond_coeff @bond:{}-{} harmonic {} {}\n".format(y,z,x[2]/2,x[3]))
+      # Miguel Gonzales corrected this line to:
+      g.write("    bond_coeff @bond:{}-{} harmonic {} {}\n".format(y,z,x[2],x[3]))
+      h.write("    @bond:{0}-{1} @atom:{0} @atom:{1}\n".format(y,z))
+g.write("  } #(end of bond_coeffs)\n\n")
+h.seek(0,0)      
+g.write("  write_once(\"Data Bonds By Type\") {\n")
+for line in h.readlines():
+  g.write(line)
+g.write("  } #(end of bonds by type)\n\n")
+del(bond)
+h.close()
+#-----------------------------------------------------------#
+h=open("temp.txt","w+")
+
+#writing out angle coefficients and angles by type.---------#
+#-----------------------------------------------------------#  
+g.write("  write_once(\"Data Angles By Type\"){\n") 
+for x in angle:
+  for y in atom_lookup.get(x[0],[]):
+    for z in atom_lookup.get(x[1],[]):
+      for u in atom_lookup.get(x[2],[]):
+         #print(y,z,u,x)
+         #h.write("    angle_coeff @angle:{}-{}-{} harmonic {} {}\n".format(y,z,u,x[3]/2.0,x[4]))
+         # Miguel Gonzales corrected this line:
+         h.write("    angle_coeff @angle:{}-{}-{} harmonic {} {}\n".format(y,z,u,x[3],x[4]))
+         g.write("    @angle:{0}-{1}-{2} @atom:{0} @atom:{1} @atom:{2}\n".format(y,z,u))
+
+
+g.write("  } #(end of angles by type)\n\n") 
+h.seek(0,0)
+g.write("  write_once(\"In Settings\" ){\n")
+for line in h.readlines():
+        g.write(line)
+g.write("  } #(end of angle_coeffs)\n\n")                    
+del(angle)           
+h.close()
+#----------------------------------------------------------#
+
+#writing dihedrals by type and dihedral coefficients-------#
+h=h=open("temp.txt","w+")
+g.write("  write_once(\"Data Dihedrals By Type\") {\n")
+#print(atom_lookup)
+for x in dihedral:
+  for y in atom_lookup.get(x[0],[]):
+    for z in atom_lookup.get(x[1],[]):
+      for u in atom_lookup.get(x[2],[]): 
+        for v in atom_lookup.get(x[3],[]):
+          if x[0]!=0 and x[3]!=0:
+            g.write("    @dihedral:{0}-{1}-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(
+            y,z,u,v))
+            h.write("    dihedral_coeff @dihedral:{}-{}-{}-{} opls {} {} {} {}\n".format(
+            y,z,u,v,x[4],x[5],x[6],x[7]))
+          elif x[0]==0 and x[3]!=0:
+            g.write("    @dihedral:0-{1}-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(
+            y,z,u,v))
+            h.write("    dihedral_coeff @dihedral:0-{}-{}-{} opls {} {} {} {}\n".format(
+            z,u,v,x[4],x[5],x[6],x[7]))
+          elif x[0]==0 and x[3]==0:
+            g.write("    @dihedral:0-{1}-{2}-0 @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(
+            y,z,u,v))
+            #h.write("    dihedral_coeff @dihedral:0-{}-{}-0 harmonic {} {} {} {}\n".format(
+            h.write("    dihedral_coeff @dihedral:0-{}-{}-0 opls {} {} {} {}\n".format(
+            z,u,x[4],x[5],x[6],x[7]))       
+ 
+del(dihedral)
+g.write("  } #(end of Dihedrals by type)\n\n")               
+h.seek(0,0)   
+g.write("  write_once(\"In Settings\") {\n") 
+for line in h.readlines():
+   g.write(line)
+g.write("  } #(end of dihedral_coeffs)\n\n")
+h.close()
+#-----------------------------------------------------------------------#
+
+#----writing out improper coefficients and impropers by type------------# 
+h=open("temp.txt","w+")
+g.write("  write_once(\"Data Impropers By Type (opls_imp.py)\") {\n")
+for x in improper:
+  for y in atom_lookup.get(x[0],[]):
+    for z in atom_lookup.get(x[1],[]):
+      for u in atom_lookup.get(x[2],[]): 
+        for v in atom_lookup.get(x[3],[]):
+         # Notation: let I,J,K,L denote the atom types ("biotypes") 
+         #  listed in the order they appear in the "oplsaa.prm" file.
+         # (I think J and L are represented by "u" and "v" in the code here.)
+         # It looks like the "oplsaa.prm" file distributed with tinker
+         # treats the third atom ("K") as the central atom.
+         # After checking the code, it appears that the improper angle is
+         # calculated as the angle between the I,J,K and the J,K,L planes
+         if x[0]==0 and x[1]==0 and x[3]==0:
+            g.write("    @improper:0-0-{2}-0 @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(y,z,u,v))
+            h.write("    improper_coeff @improper:0-0-{2}-0 harmonic {4} {5} \n".format(y,z,u,v,x[4]/2,180))
+         else:
+            g.write("    @improper:0-0-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(y,z,u,v))
+            h.write("    improper_coeff @improper:0-0-{2}-{3} harmonic {4} {5} \n".format(y,z,u,v,x[4]/2,180))
+
+
+g.write("  } #(end of impropers by type)\n\n") 
+h.seek(0,0)   
+g.write("  write_once(\"In Settings\") {\n") 
+for line in h.readlines():
+   g.write(line)
+g.write("  } #(end of improp_coeffs)\n\n")
+#-----------------------------------------------------------------------#
+
+#This section writes out the input parameters required for an opls-aa simulation
+# lammps.
+g.write("  write_once(\"In Init\") {\n")
+g.write("    units real\n")
+g.write("    atom_style full\n")
+g.write("    bond_style hybrid harmonic\n")
+g.write("    angle_style hybrid harmonic\n")
+g.write("    dihedral_style hybrid opls\n")
+g.write("    improper_style hybrid harmonic\n")
+#g.write("    pair_style hybrid lj/cut/coul/cut 10.0 10.0\n")
+g.write("    pair_style hybrid lj/cut/coul/long 10.0 10.0\n")
+g.write("    pair_modify mix geometric\n")
+g.write("    special_bonds lj/coul 0.0 0.0 0.5\n")    
+g.write("    kspace_style pppm 0.0001\n")
+g.write("  } #end of init parameters\n\n")
+g.write("} # OPLSAA\n")
+f.close()
+g.close()
+h.close()
+os.remove("temp.txt")
+
+
+sys.stderr.write("...finished.\n")
+
+
+
+   
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
new file mode 100644
index 0000000000..f226e55959
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
@@ -0,0 +1,5127 @@
+# This is a modified version of the file "oplsaa.prm" distributed with TINKER
+# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
+# In this version, all of the lines beginning with "atom" have been deleted 
+# except for the atom types we will be using in this simulation
+#
+# If you use this file, please also cite the software this file comes from:
+#
+# Ponder, J. W., and Richards, F. M. J. Comput. Chem. (1987) 8(7), 1016-1024
+# "An efficient newton�like method for molecular mechanics energy 
+#  minimization of large molecules." 
+#
+# Ponder, J. W, (2004) 
+# "TINKER: Software tools for molecular design"
+# http://dasher.wustl.edu/tinker/
+
+      ##############################
+      ##                          ##
+      ##  Force Field Definition  ##
+      ##                          ##
+      ##############################
+
+
+forcefield              OPLS-AA
+
+vdwindex                TYPE
+vdwtype                 LENNARD-JONES
+radiusrule              GEOMETRIC
+radiustype              SIGMA
+radiussize              DIAMETER
+epsilonrule             GEOMETRIC
+torsionunit             0.5
+imptorunit              0.5
+vdw-14-scale            2.0
+chg-14-scale            2.0
+electric                332.06
+dielectric              1.0
+
+
+      #############################
+      ##                         ##
+      ##  Literature References  ##
+      ##                         ##
+      #############################
+
+
+The parameters supplied with TINKER are from "OPLS All-Atom Parameters
+for Organic Molecules, Ions, Peptides & Nucleic Acids, July 2008" as
+provided by W. L. Jorgensen, Yale University during June 2009. These
+parameters are taken from those distributed with BOSS Version 4.8.
+
+Note that "atom type" numbers and not "atom class" numbers are used
+to index van der Waals parameters, see the "vdwindex" keyword above
+
+The atom types with (UA) in the description are "united atom" values,
+ie, OPLS-UA, where any nonpolar hydrogen atoms are combined onto their
+attached atoms. All other parameters are "all-atom", OPLS-AA, including
+explicit hydrogen atoms.
+
+
+      #############################
+      ##                         ##
+      ##  Atom Type Definitions  ##
+      ##                         ##
+      #############################
+
+
+atom         88   47    CM    "Alkene H2-C="                 6    12.011    3
+atom         89   46    HC    "Alkene H-C="                  1     1.008    1
+atom         90   48    CA    "Aromatic C"                   6    12.011    3
+atom         91   49    HA    "Aromatic H-C"                 1     1.008    1
+
+
+      ################################
+      ##                            ##
+      ##  Van der Waals Parameters  ##
+      ##                            ##
+      ################################
+
+
+vdw           1               2.9400     0.0610
+vdw           2               3.9050     0.1180
+vdw           3               3.7500     0.1050
+vdw           4               2.9600     0.2100
+vdw           5               3.0000     0.1700
+vdw           6               3.9100     0.1600
+vdw           7               0.0000     0.0000
+vdw           8               3.7300     0.2940
+vdw           9               3.7750     0.2070
+vdw          10               3.9050     0.1750
+vdw          11               3.9100     0.1600
+vdw          12               3.9600     0.1450
+vdw          13               3.9050     0.1180
+vdw          14               3.8500     0.1400
+vdw          15               3.8500     0.0800
+vdw          16               3.8000     0.1150
+vdw          17               3.7500     0.1100
+vdw          18               3.8000     0.0500
+vdw          19               3.7500     0.1050
+vdw          20               3.0700     0.1700
+vdw          21               0.0000     0.0000
+vdw          22               3.7750     0.2070
+vdw          23               3.9050     0.1180
+vdw          24               3.7000     0.2500
+vdw          25               3.5500     0.2500
+vdw          26               3.5500     0.2500
+vdw          27               3.5500     0.2500
+vdw          28               0.0000     0.0000
+vdw          29               0.0000     0.0000
+vdw          30               3.7750     0.2070
+vdw          31               3.9050     0.1180
+vdw          32               3.8000     0.1700
+vdw          33               3.8000     0.1180
+vdw          34               3.8000     0.1700
+vdw          35               3.8000     0.1180
+vdw          36               3.2000     0.1700
+vdw          37               3.6500     0.1500
+vdw          38               3.7750     0.2070
+vdw          39               3.8500     0.0800
+vdw          40               3.8000     0.0500
+vdw          41               3.0000     0.1700
+vdw          42               3.8000     0.1700
+vdw          43               3.8000     0.1180
+vdw          44               3.8000     0.1180
+vdw          45               3.4000     0.3000
+vdw          46               3.8000     0.0800
+vdw          47               3.4700     0.3000
+vdw          48               3.8000     0.0500
+vdw          49               3.4700     0.2660
+vdw          50               3.5600     0.3950
+vdw          51               2.9300     0.2800
+vdw          52               3.8100     0.1600
+vdw          53               2.9600     0.2100
+vdw          54               3.2500     0.1700
+vdw          55               3.8000     0.1150
+vdw          56               3.8000     0.1700
+vdw          57               0.0000     0.0000
+vdw          58               2.5560     0.0200
+vdw          59               2.7800     0.0690
+vdw          60               3.4010     0.2339
+vdw          61               3.6240     0.3170
+vdw          62               3.9350     0.4330
+vdw          63              3.15061     0.1521
+vdw          64               0.0000     0.0000
+vdw          65              3.15365     0.1550
+vdw          66               0.0000     0.0000
+vdw          67               0.0000     0.0000
+vdw          68               3.1760     0.1500
+vdw          69               0.0000     0.0000
+vdw          70               3.2700     0.1000
+vdw          71               0.0000     0.0000
+vdw          72               0.0000     0.0000
+vdw          73               3.1200     0.1600
+vdw          74               0.0000     0.0000
+vdw          75               0.0000     0.0000
+vdw          76              3.16557     0.1554
+vdw          77               0.0000     0.0000
+vdw          78               3.4200     0.1700
+vdw          79               0.0000     0.0000
+vdw          80               3.5000     0.0660
+vdw          81               3.5000     0.0660
+vdw          82               3.5000     0.0660
+vdw          83               3.5000     0.0660
+vdw          84               3.5000     0.0660
+vdw          85               2.5000     0.0300
+vdw          86               3.5500     0.0760
+vdw          87               3.5500     0.0760
+vdw          88               3.5500     0.0760
+vdw          89               2.4200     0.0300
+vdw          90               3.5500     0.0700
+vdw          91               2.4200     0.0300
+vdw          92               3.5500     0.0700
+vdw          93               3.5000     0.0660
+vdw          94               3.5000     0.0660
+vdw          95               3.5500     0.0760
+vdw          96               3.1200     0.1700
+vdw          97               0.0000     0.0000
+vdw          98               2.5000     0.0300
+vdw          99               3.5000     0.0660
+vdw         100               3.5000     0.0660
+vdw         101               3.5000     0.0660
+vdw         102               3.5000     0.0660
+vdw         103               3.2500     0.0620
+vdw         104               3.0700     0.1700
+vdw         105               0.0000     0.0000
+vdw         106               2.9400     0.0610
+vdw         107               2.5000     0.0300
+vdw         108               3.5500     0.0700
+vdw         109               3.0700     0.1700
+vdw         110               0.0000     0.0000
+vdw         111               3.0700     0.1700
+vdw         112               0.0000     0.0000
+vdw         113               3.0700     0.1700
+vdw         114               0.0000     0.0000
+vdw         115               3.5000     0.0660
+vdw         116               3.5000     0.0660
+vdw         117               3.5000     0.0660
+vdw         118               2.5000     0.0300
+vdw         119               2.9000     0.1400
+vdw         120               3.5500     0.0760
+vdw         121               2.9000     0.1400
+vdw         122               2.9000     0.1400
+vdw         123               3.5000     0.0660
+vdw         124               3.5000     0.0660
+vdw         125               3.5000     0.0660
+vdw         126               3.5000     0.0660
+vdw         127               2.5000     0.0300
+vdw         128               2.9000     0.1400
+vdw         129               3.0700     0.1700
+vdw         130               0.0000     0.0000
+vdw         131               3.5000     0.0660
+vdw         132               2.5000     0.0300
+vdw         133               3.5000     0.0660
+vdw         134               2.5000     0.0300
+vdw         135               3.5000     0.0660
+vdw         136               2.5000     0.0300
+vdw         137               3.5000     0.0660
+vdw         138               2.5000     0.0300
+vdw         139               3.5000     0.0660
+vdw         140               3.5000     0.0660
+vdw         141               3.5500     0.0700
+vdw         142               3.5500     0.2500
+vdw         143               3.7000     0.2500
+vdw         144               3.5500     0.2500
+vdw         145               3.5500     0.2500
+vdw         146               0.0000     0.0000
+vdw         147               0.0000     0.0000
+vdw         148               3.5000     0.0660
+vdw         149               3.5000     0.0660
+vdw         150               3.5000     0.0660
+vdw         151               3.5000     0.0660
+vdw         152               3.5000     0.0660
+vdw         153               3.5000     0.0660
+vdw         154               3.5000     0.0660
+vdw         155               3.5000     0.0660
+vdw         156               3.5000     0.0660
+vdw         157               3.5000     0.0660
+vdw         158               3.5000     0.0660
+vdw         159               3.5000     0.0660
+vdw         160               3.5000     0.0660
+vdw         161               3.5000     0.0660
+vdw         162               3.5000     0.0660
+vdw         163               3.5500     0.0700
+vdw         164               3.5500     0.2500
+vdw         165               3.5000     0.0660
+vdw         166               3.5000     0.0660
+vdw         167               3.5000     0.0660
+vdw         168               3.4000     0.3000
+vdw         169               3.5500     0.0760
+vdw         170               3.5500     0.0700
+vdw         171               3.5000     0.0660
+vdw         172               3.5000     0.0660
+vdw         173               3.7500     0.1050
+vdw         174               3.7500     0.1050
+vdw         175               3.7500     0.1050
+vdw         176               3.7500     0.1050
+vdw         177               3.7500     0.1050
+vdw         178               2.9600     0.2100
+vdw         179               3.2500     0.1700
+vdw         180               3.2500     0.1700
+vdw         181               3.2500     0.1700
+vdw         182               0.0000     0.0000
+vdw         183               0.0000     0.0000
+vdw         184               3.5000     0.0660
+vdw         185               3.5000     0.0660
+vdw         186               3.5000     0.0660
+vdw         187               3.5000     0.0660
+vdw         188               3.5000     0.0660
+vdw         189               3.7500     0.1050
+vdw         190               2.9600     0.2100
+vdw         191               3.2500     0.1700
+vdw         192               0.0000     0.0000
+vdw         193               3.2500     0.1700
+vdw         194               3.7500     0.1050
+vdw         195               2.9600     0.2100
+vdw         196               0.0000     0.0000
+vdw         197               2.5000     0.0200
+vdw         198               3.5000     0.0660
+vdw         199               3.5000     0.0660
+vdw         200               3.5000     0.0660
+vdw         201               3.5000     0.0660
+vdw         202               3.5500     0.0700
+vdw         203               3.6500     0.1500
+vdw         204               3.2000     0.1700
+vdw         205               3.5500     0.0700
+vdw         206               3.4000     0.3000
+vdw         207               3.2500     0.1700
+vdw         208               3.5500     0.0700
+vdw         209               3.7500     0.1050
+vdw         210               2.9600     0.2100
+vdw         211               3.0000     0.1700
+vdw         212               0.0000     0.0000
+vdw         213               3.7500     0.1050
+vdw         214               2.9600     0.2100
+vdw         215               3.5000     0.0660
+vdw         216               3.5000     0.0660
+vdw         217               3.5000     0.0660
+vdw         218               3.5000     0.0660
+vdw         219               3.7500     0.1050
+vdw         220               2.9600     0.2100
+vdw         221               2.4200     0.0150
+vdw         222               3.7500     0.1050
+vdw         223               2.9600     0.2100
+vdw         224               2.4200     0.0150
+vdw         225               3.5000     0.0660
+vdw         226               3.5000     0.0660
+vdw         227               3.5000     0.0660
+vdw         228               3.5000     0.0660
+vdw         229               3.2500     0.1700
+vdw         230               3.2500     0.1700
+vdw         231               3.2500     0.1700
+vdw         232               0.0000     0.0000
+vdw         233               0.0000     0.0000
+vdw         234               3.5000     0.0660
+vdw         235               3.5000     0.0660
+vdw         236               3.5000     0.0660
+vdw         237               3.5000     0.0660
+vdw         238               3.5000     0.0660
+vdw         239               3.5000     0.0660
+vdw         240               3.5000     0.0660
+vdw         241               3.5000     0.0660
+vdw         242               3.5000     0.0660
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+vdw         742               3.5000     0.0660
+vdw         743               3.5000     0.0660
+vdw         744               3.5000     0.0660
+vdw         745               3.5000     0.0660
+vdw         746               3.5500     0.0700
+vdw         747               3.5500     0.0700
+vdw         748               3.5500     0.0700
+vdw         749               3.5000     0.0660
+vdw         750               3.5000     0.0660
+vdw         751               3.5000     0.0660
+vdw         752               3.5000     0.0660
+vdw         753               3.5000     0.0660
+vdw         754               3.5000     0.0660
+vdw         755               3.3000     0.0860
+vdw         756               2.4200     0.0150
+vdw         757               3.3000     0.2100
+vdw         758               3.3000     0.1350
+vdw         759               3.3000     0.1000
+vdw         760               2.5000     0.0150
+vdw         761               3.5000     0.0660
+vdw         762               3.5000     0.0660
+vdw         763               3.5000     0.0660
+vdw         764               3.1200     0.1700
+vdw         765               0.0000     0.0000
+vdw         766               3.2500     0.1700
+vdw         767               3.2500     0.1700
+vdw         768               3.2500     0.1700
+vdw         769               3.3000     0.2100
+vdw         770               3.2500     0.1700
+vdw         771               0.0000     0.0000
+vdw         772               3.5000     0.0660
+vdw         773               3.5000     0.0660
+vdw         774               3.5000     0.0660
+vdw         775               3.5000     0.0660
+vdw         776               3.5500     0.0700
+vdw         777               3.5500     0.0760
+vdw         778               3.5500     0.0700
+vdw         779               3.5500     0.0700
+vdw         780               2.5000     0.0300
+vdw         781               3.5000     0.0660
+vdw         782               3.7500     0.1050
+vdw         783               3.2500     0.1700
+vdw         784               2.9600     0.2100
+vdw         785               0.0000     0.0000
+vdw         786               2.9400     0.0610
+vdw         787               3.5000     0.0660
+vdw         788               2.5000     0.0300
+vdw         789               3.5000     0.0660
+vdw         790               3.5000     0.0660
+vdw         791               3.5000     0.0660
+vdw         792               3.5000     0.0660
+vdw         793               3.5000     0.0660
+vdw         794               3.5000     0.0970
+vdw         795               2.9500     0.0530
+vdw         796               3.2500     0.0620
+vdw         797               2.5000     0.0300
+vdw         798               3.5000     0.0660
+vdw         799               3.5000     0.0660
+vdw         800               3.4000     0.3000
+vdw         801               3.5000     0.0660
+vdw         802               2.5000     0.0300
+vdw         803               3.5000     0.0660
+vdw         804               3.5000     0.0660
+vdw         805               3.4700     0.4700
+vdw         806               3.5000     0.0660
+vdw         807               2.5000     0.0300
+vdw         808               3.5000     0.0660
+vdw         809               3.5000     0.0660
+vdw         810               2.9400     0.0610
+vdw         811               3.4000     0.3000
+vdw         812               3.4700     0.4700
+vdw         813               3.5500     0.0700
+vdw         814               2.9000     0.1400
+vdw         815               3.5000     0.0660
+vdw         816               2.9000     0.0600
+vdw         817               3.2500     0.1700
+vdw         818               3.5500     0.0700
+vdw         819               3.5000     0.0660
+vdw         820               3.7500     0.1050
+vdw         821               3.7500     0.1050
+vdw         822               2.9600     0.2100
+vdw         823               3.2500     0.1700
+vdw         824               0.0000     0.0000
+vdw         825               3.1200     0.1700
+vdw         826               0.0000     0.0000
+vdw         827               3.5000     0.0660
+vdw         828               3.5000     0.0660
+vdw         829               3.5500     0.0700
+vdw         830               3.5500     0.0700
+vdw         831               3.5500     0.0700
+vdw         832               3.5500     0.0700
+vdw         833               3.5500     0.0700
+vdw         834               1.9600     0.0125
+vdw         835               3.5000     0.0660
+vdw         836               3.5000     0.0660
+vdw         837               3.5000     0.0660
+vdw         838               3.7500     0.6000
+vdw         839               2.5000     0.0300
+vdw         840               3.2500     0.1700
+vdw         841               3.5500     0.0700
+vdw         842               3.5500     0.0700
+vdw         843               3.2500     0.1700
+vdw         844               3.5500     0.0700
+vdw         845               3.7500     0.1050
+vdw         846               2.9600     0.2100
+vdw         847               3.2500     0.1700
+vdw         848               3.5000     0.0660
+vdw         849               3.5000     0.0660
+vdw         850               3.5000     0.0660
+vdw         851               3.5000     0.0660
+vdw         852               2.4200     0.0150
+vdw         853               3.7500     0.1050
+vdw         854               2.9600     0.2100
+vdw         855               2.4200     0.0150
+vdw         856               3.5000     0.0660
+vdw         857               3.5000     0.0660
+vdw         858               3.5000     0.0660
+vdw         859               3.5000     0.0660
+vdw         860               3.5000     0.0660
+vdw         861               3.5000     0.0660
+vdw         862               3.5000     0.0660
+vdw         863               3.5000     0.0660
+vdw         864               3.5000     0.0660
+vdw         865               3.5000     0.0660
+vdw         866               4.0000     0.1000
+vdw         867               4.0000     0.1000
+vdw         868               4.0000     0.1000
+vdw         869               4.0000     0.1000
+vdw         870               2.5000     0.0300
+vdw         871               3.5000     0.0660
+vdw         872               3.5000     0.0660
+vdw         873               3.5000     0.0660
+vdw         874               3.5000     0.0660
+vdw         875               3.0800     0.7200
+vdw         876               4.1800     0.11779
+vdw         877               4.5100     0.0900
+vdw         878               5.1500     0.0700
+vdw         879               2.7000     0.018279
+vdw         880               3.3500     0.002772
+vdw         881               4.0600     0.000328
+vdw         882               4.3200     0.000171
+vdw         883               4.8200     0.000081
+vdw         884               2.9100     0.875044
+vdw         885               3.4700     0.449657
+vdw         886               3.8200     0.118226
+vdw         887               4.1800     0.047096
+vdw         888               3.5000     0.0660
+vdw         889               3.5000     0.0660
+vdw         890               3.5000     0.0660
+vdw         891               3.5000     0.0660
+vdw         892               2.5000     0.0300
+vdw         893               3.2500     0.1700
+vdw         894               3.5500     0.0700
+vdw         895               3.2500     0.1700
+vdw         896               3.5500     0.0700
+vdw         897               3.5500     0.0760
+vdw         898               3.5500     0.0760
+vdw         899               2.4200     0.0300
+vdw         900               3.3000     0.0860
+vdw         901               3.3000     0.0860
+vdw         902               3.3000     0.0860
+vdw         903               3.3000     0.0860
+vdw         904               3.3000     0.0860
+vdw         905               2.9600     0.2100
+vdw         906               3.5000     0.0660
+
+
+      ##################################
+      ##                              ##
+      ##  Bond Stretching Parameters  ##
+      ##                              ##
+      ##################################
+
+
+bond          1    2          367.00     1.3800
+bond          1    3          420.00     1.3570
+bond          1   13          367.00     1.3600
+bond          1   19          450.00     1.2790
+bond          1   25          300.00     0.3000
+bond          1   47          420.00     1.3400
+bond          1   48          420.00     1.3540
+bond          1   82          420.00     1.3540
+bond          1   83          420.00     1.3540
+bond          1   84          420.00     1.3540
+bond          1   87          420.00     1.3540
+bond          1   88          420.00     1.3540
+bond          1  108          461.00     1.5700
+bond          2    2          260.00     1.5260
+bond          2    3          317.00     1.5220
+bond          2    5          386.00     1.4250
+bond          2    6          260.00     1.5260
+bond          2   10          260.00     1.5260
+bond          2   11          317.00     1.5000
+bond          2   12          317.00     1.5100
+bond          2   13          260.00     1.5260
+bond          2   14          317.00     1.5000
+bond          2   15          222.00     1.8100
+bond          2   16          222.00     1.8100
+bond          2   20          320.00     1.4250
+bond          2   24          337.00     1.4490
+bond          2   44          382.00     1.4480
+bond          2   48          317.00     1.5100
+bond          2   51          260.00     1.5260
+bond          2   53          367.00     1.4710
+bond          2   55          337.00     1.4630
+bond          2   80          317.00     1.4950
+bond          3    3          350.00     1.5100
+bond          3    4          570.00     1.2290
+bond          3    5          450.00     1.3640
+bond          3    6          317.00     1.5220
+bond          3   10          317.00     1.5220
+bond          3   12          469.00     1.4000
+bond          3   13          317.00     1.5220
+bond          3   19          400.00     1.4440
+bond          3   20          214.00     1.3270
+bond          3   21          300.00     1.7900
+bond          3   24          490.00     1.3350
+bond          3   44          317.00     1.5220
+bond          3   46          340.00     1.0900
+bond          3   47          410.00     1.4440
+bond          3   48          400.00     1.4900
+bond          3   50          385.00     1.4600
+bond          3   52          656.00     1.2500
+bond          3   56          457.00     1.3580
+bond          3   57          418.00     1.3880
+bond          3   60          447.00     1.4190
+bond          3   65          300.00     1.9800
+bond          3   84          400.00     1.4900
+bond          3   86          385.00     1.4600
+bond          3  105          424.00     1.3830
+bond          3  107          490.00     1.3350
+bond          4   25          553.00     0.3000
+bond          4   64          525.00     1.4800
+bond          4   89          570.00     1.2290
+bond          4  110          700.00     1.1710
+bond          5    6          386.00     1.4250
+bond          5    7          553.00     0.9450
+bond          5   10          386.00     1.4250
+bond          5   13          320.00     1.4100
+bond          5   20          250.00     1.4700
+bond          5   24          400.00     1.3800
+bond          5   25          340.00     0.3000
+bond          5   44          320.00     1.4500
+bond          5   47          450.00     1.3700
+bond          5   48          450.00     1.3640
+bond          5   51          320.00     1.3800
+bond          5   64          230.00     1.6100
+bond          5   79          450.00     1.6700
+bond          5  106           94.00     1.8000
+bond          5  108          374.00     1.6400
+bond          6    6          260.00     1.5260
+bond          6   10          260.00     1.5260
+bond          6   11          317.00     1.5000
+bond          6   13          260.00     1.5260
+bond          6   14          317.00     1.5000
+bond          6   15          222.00     1.8100
+bond          6   16          222.00     1.8100
+bond          6   20          320.00     1.4250
+bond          6   24          337.00     1.4490
+bond          6   44          382.00     1.4480
+bond          6   47          317.00     1.5100
+bond          6   51          260.00     1.5260
+bond          6   53          367.00     1.4710
+bond          6   55          337.00     1.4630
+bond          6   79          222.00     1.8100
+bond          6  105          337.00     1.4750
+bond          7   20          553.00     0.9450
+bond          7   25          340.00     0.1000
+bond          9    9          530.00     1.3400
+bond          9   11          530.00     1.3400
+bond          9   14          530.00     1.3400
+bond         10   10          260.00     1.5260
+bond         10   11          317.00     1.5000
+bond         10   14          317.00     1.5000
+bond         10   20          320.00     1.4250
+bond         10   24          337.00     1.4490
+bond         10   44          382.00     1.4480
+bond         10  105          337.00     1.4750
+bond         11   11          530.00     1.3400
+bond         11   13          317.00     1.5000
+bond         11   14          530.00     1.3400
+bond         11   79          222.00     1.7600
+bond         12   12          469.00     1.4000
+bond         12   48          469.00     1.4000
+bond         12   60          469.00     1.4000
+bond         12   81          469.00     1.4000
+bond         13   13          268.00     1.5290
+bond         13   14          317.00     1.5000
+bond         13   15          222.00     1.8100
+bond         13   16          222.00     1.8100
+bond         13   18          390.00     1.4300
+bond         13   19          390.00     1.4700
+bond         13   20          320.00     1.4100
+bond         13   21          245.00     1.7810
+bond         13   22          340.00     1.7900
+bond         13   24          337.00     1.4490
+bond         13   25          340.00     0.3000
+bond         13   44          382.00     1.4480
+bond         13   46          340.00     1.0900
+bond         13   47          317.00     1.5100
+bond         13   48          317.00     1.5100
+bond         13   50          317.00     1.5100
+bond         13   51          268.00     1.5290
+bond         13   53          367.00     1.4710
+bond         13   55          337.00     1.4630
+bond         13   56          337.00     1.4490
+bond         13   57          337.00     1.4750
+bond         13   60          317.00     1.5100
+bond         13   64          212.00     1.8430
+bond         13   65          245.00     1.9450
+bond         13   66          200.00     2.1900
+bond         13   79          340.00     1.7700
+bond         13   80          317.00     1.4950
+bond         13   83          317.00     1.5040
+bond         13   84          317.00     1.5040
+bond         13   85          317.00     1.5040
+bond         13   87          317.00     1.4950
+bond         13   90          337.00     1.4490
+bond         13   91          280.00     1.5100
+bond         13   95          532.80     1.4600
+bond         13  101          382.00     1.4480
+bond         13  102          375.00     1.4900
+bond         13  104          212.00     1.8200
+bond         13  105          337.00     1.4750
+bond         13  107          337.00     1.4490
+bond         13  108          187.00     1.8600
+bond         13  109          317.00     1.5100
+bond         14   14          530.00     1.3400
+bond         15   17          274.00     1.3360
+bond         15   48          250.00     1.7400
+bond         16   16          166.00     2.0380
+bond         16   19          300.00     1.6850
+bond         16   24          250.00     1.7300
+bond         16   25          340.00     0.5000
+bond         16   47          250.00     1.7600
+bond         16   48          250.00     1.7600
+bond         16   61          250.00     1.7300
+bond         16   82          250.00     1.7600
+bond         16   84          250.00     1.7400
+bond         16   91          222.00     1.8100
+bond         16  108          144.00     2.1500
+bond         17   25          340.00     0.1000
+bond         18   18          550.00     1.1200
+bond         18   19          650.00     1.1570
+bond         18   48          400.00     1.4100
+bond         18   56          550.00     1.2400
+bond         19   19         1150.00     1.2100
+bond         19   21          330.00     1.6370
+bond         19   46          420.00     1.0800
+bond         19   47          400.00     1.4260
+bond         19   48          400.00     1.4510
+bond         19   50          400.00     1.4260
+bond         19   65          330.00     1.7840
+bond         19   88          400.00     1.4510
+bond         19   91          400.00     1.4510
+bond         20   20          250.00     1.4700
+bond         20   21          200.00     1.6900
+bond         20   24          320.00     1.4500
+bond         20   25          340.00     0.3000
+bond         20   44          320.00     1.4500
+bond         20   47          450.00     1.3700
+bond         20   48          450.00     1.3640
+bond         20   51          320.00     1.3800
+bond         20   60          340.00     1.3600
+bond         20   61          462.00     1.3990
+bond         20   64          230.00     1.6100
+bond         20   82          462.00     1.3570
+bond         20   84          340.00     1.3600
+bond         20  108          374.00     1.6400
+bond         21   25          300.00     0.3000
+bond         21   47          300.00     1.7250
+bond         21   48          300.00     1.7250
+bond         21   82          300.00     1.7250
+bond         21   83          300.00     1.7250
+bond         21   84          300.00     1.7250
+bond         21   87          300.00     1.7250
+bond         21   88          300.00     1.7250
+bond         21  108          223.00     2.0200
+bond         22   23          700.00     1.5300
+bond         22   25          340.00     0.5000
+bond         23   25          340.00     0.3000
+bond         23   79          700.00     1.4400
+bond         24   25          367.00     0.3000
+bond         24   45          434.00     1.0100
+bond         24   48          427.00     1.3810
+bond         24   59          427.00     1.3810
+bond         24   79          434.00     1.6700
+bond         24   84          427.00     1.3810
+bond         24   88          427.00     1.3810
+bond         24   91          337.00     1.4490
+bond         24  103          500.00     1.2700
+bond         24  106           40.00     2.0500
+bond         25   25          340.00     0.3000
+bond         25   44          340.00     0.3000
+bond         25   45          340.00     0.1000
+bond         25   46          340.00     0.3000
+bond         25   47          340.00     0.3000
+bond         25   48          367.00     0.3000
+bond         25   49          340.00     0.3000
+bond         25   53          340.00     0.3000
+bond         25   56          367.00     0.3000
+bond         25   61          367.00     0.3000
+bond         25   65          300.00     0.3000
+bond         25  103          340.00     0.1000
+bond         31   32          600.00     0.9572
+bond         31   33          900.00     0.1500
+bond         31  106           40.00     2.0500
+bond         34   35          529.60     0.9572
+bond         36   37          600.00     0.9572
+bond         36   38          900.00     0.1750
+bond         39   40          600.00     0.9572
+bond         39   41          900.00     0.7000
+bond         42   43          600.00     1.0000
+bond         44   44          350.00     1.4450
+bond         44   45          434.00     1.0100
+bond         44   48          481.00     1.3400
+bond         44   79          340.00     1.7700
+bond         44   91          382.00     1.4480
+bond         44  108          266.00     1.7400
+bond         45   53          434.00     1.0100
+bond         45   55          434.00     1.0100
+bond         45   56          434.00     1.0100
+bond         45   57          434.00     1.0100
+bond         45  101          434.00     1.0100
+bond         45  105          434.00     1.0100
+bond         45  108          166.00     1.4800
+bond         46   47          340.00     1.0800
+bond         46   50          340.00     1.0800
+bond         46   51          340.00     1.0900
+bond         46   80          340.00     1.0800
+bond         46   91          340.00     1.0880
+bond         46   95          532.80     1.0840
+bond         46  108          166.00     1.4800
+bond         46  109          340.00     1.0800
+bond         47   47          549.00     1.3400
+bond         47   48          427.00     1.4330
+bond         47   50          549.00     1.3400
+bond         47   57          448.00     1.3650
+bond         47   58          367.00     1.0800
+bond         47   65          300.00     1.9000
+bond         47   66          250.00     2.0800
+bond         47   86          385.00     1.4600
+bond         47   91          317.00     1.5100
+bond         47  105          448.00     1.3650
+bond         47  110          700.00     1.3050
+bond         48   48          469.00     1.4000
+bond         48   49          367.00     1.0800
+bond         48   50          427.00     1.4330
+bond         48   53          400.00     1.4500
+bond         48   55          481.00     1.3400
+bond         48   56          483.00     1.3390
+bond         48   57          427.00     1.3810
+bond         48   60          469.00     1.4040
+bond         48   61          414.00     1.3910
+bond         48   64          220.00     1.7800
+bond         48   65          300.00     1.8700
+bond         48   66          250.00     2.0800
+bond         48   79          340.00     1.7700
+bond         48   81          469.00     1.4000
+bond         48   84          546.00     1.3670
+bond         48   86          469.00     1.4000
+bond         48   88          469.00     1.4210
+bond         48   91          317.00     1.4900
+bond         48  101          382.00     1.3850
+bond         48  102          400.00     1.4600
+bond         48  109          427.00     1.4330
+bond         49   59          367.00     1.0800
+bond         49   62          340.00     1.0800
+bond         49   82          367.00     1.0800
+bond         49   83          367.00     1.0800
+bond         49   84          367.00     1.0800
+bond         49   85          367.00     1.0800
+bond         49   87          367.00     1.0800
+bond         49   88          367.00     1.0800
+bond         50   50          385.00     1.4600
+bond         50   56          457.00     1.2900
+bond         50   84          549.00     1.3650
+bond         50  109          385.00     1.4600
+bond         51  105          337.00     1.4750
+bond         52   64          525.00     1.4800
+bond         53   54          434.00     1.0100
+bond         54   55          434.00     1.0100
+bond         55   59          481.00     1.3400
+bond         55   82          481.00     1.3400
+bond         56   56          500.00     1.3200
+bond         56   59          502.00     1.3240
+bond         56   60          461.00     1.3540
+bond         56   82          461.00     1.3540
+bond         56   86          483.00     1.3390
+bond         56  103          550.00     1.2100
+bond         56  109          457.00     1.2900
+bond         57   60          436.00     1.3740
+bond         57   61          400.00     1.3490
+bond         57   62          440.00     1.3710
+bond         57   81          428.00     1.3800
+bond         57   82          477.00     1.3430
+bond         57   84          427.00     1.3810
+bond         57   85          427.00     1.3810
+bond         57   86          385.00     1.4400
+bond         58   83          367.00     1.0800
+bond         58   84          367.00     1.0800
+bond         59   63          367.00     1.0800
+bond         60   60          520.00     1.3700
+bond         60   61          414.00     1.3910
+bond         60   80          388.00     1.4590
+bond         60   81          447.00     1.4190
+bond         60   87          469.00     1.4240
+bond         60  105          436.00     1.3740
+bond         61   61          400.00     1.2800
+bond         61   62          529.00     1.3040
+bond         61   82          488.00     1.3350
+bond         61   83          410.00     1.3940
+bond         61   84          410.00     1.3940
+bond         61   88          410.00     1.3200
+bond         62   63          367.00     1.0800
+bond         62  105          440.00     1.3710
+bond         63   82          367.00     1.0800
+bond         64  108          108.00     2.2500
+bond         65   82          300.00     1.8700
+bond         65   83          300.00     1.8700
+bond         65   84          300.00     1.8700
+bond         65   87          300.00     1.8700
+bond         65   88          300.00     1.8700
+bond         65  108          151.00     2.1900
+bond         66   82          250.00     2.0800
+bond         66   83          250.00     2.0800
+bond         66   84          250.00     2.0800
+bond         66   87          250.00     2.0800
+bond         66   88          250.00     2.0800
+bond         66  108          108.00     2.4400
+bond         77   78          500.00     1.8000
+bond         80   84          546.00     1.3520
+bond         82   86          385.00     1.4600
+bond         82   87          520.00     1.3700
+bond         83   84          520.00     1.3700
+bond         83   86          385.00     1.4600
+bond         84   84          512.00     1.3750
+bond         84   86          385.00     1.4600
+bond         84   87          546.00     1.3670
+bond         84   88          520.00     1.3700
+bond         85   85          520.00     1.3700
+bond         86   86          385.00     1.4600
+bond         86   87          385.00     1.4600
+bond         86   88          385.00     1.4600
+bond         87   87          469.00     1.4240
+bond         87   88          469.00     1.4240
+bond         89   90          490.00     1.3350
+bond         89   91          317.00     1.5220
+bond         90   91          337.00     1.4490
+bond         91   91          260.00     1.5200
+bond        102  103          550.00     1.2250
+bond        108  108           94.00     2.3200
+bond        109  109          549.00     1.3450
+
+
+      ################################
+      ##                            ##
+      ##  Angle Bending Parameters  ##
+      ##                            ##
+      ################################
+
+
+angle        25    1   25      33.00     109.47
+angle         1    2    2      50.00     109.50
+angle         2    2    2      63.00     112.40
+angle         2    2    3      63.00     112.40
+angle         2    2    5      80.00     109.50
+angle         2    2    6      63.00     112.40
+angle         6    2    6      63.00     112.40
+angle         5    2    6      80.00     109.50
+angle         2    2   10      63.00     112.40
+angle         3    2   10      63.00     112.40
+angle         6    2   10      63.00     112.40
+angle        10    2   10      63.00     112.40
+angle         5    2   10      80.00     109.50
+angle        10    2   12      63.00     114.00
+angle         6    2   13      63.00     112.40
+angle        10    2   15      50.00     108.60
+angle         2    2   16      50.00     114.70
+angle        10    2   16      50.00     114.70
+angle         2    2   20      80.00     109.50
+angle         6    2   20      80.00     109.50
+angle        10    2   20      80.00     109.50
+angle         3    2   24      80.00     110.30
+angle         2    2   24      80.00     111.20
+angle         2    2   44      56.20     109.47
+angle         6    2   44      56.20     109.47
+angle        10    2   44      56.20     109.47
+angle        13    2   44      56.20     109.47
+angle         3    2   44      80.00     111.20
+angle         2    2   48      63.00     112.40
+angle        10    2   48      63.00     114.00
+angle         2    2   51      63.00     112.40
+angle         6    2   51      63.00     112.40
+angle         2    2   53      80.00     111.20
+angle         2    2   55      80.00     111.20
+angle        10    2   80      63.00     115.60
+angle         2    3    4      80.00     120.40
+angle         1    3    4      80.00     121.00
+angle         3    3    4      80.00     121.40
+angle         4    3    4      80.00     126.00
+angle         4    3    5      80.00     121.00
+angle         4    3    6      80.00     120.40
+angle         5    3   10      70.00     115.00
+angle         4    3   10      80.00     120.40
+angle         5    3   12      70.00     120.00
+angle        12    3   12      85.00     120.00
+angle         5    3   13      70.00     108.00
+angle        13    3   13      70.00     116.00
+angle         1    3   13      80.00     111.00
+angle         3    3   13      80.00     117.20
+angle         4    3   13      80.00     120.40
+angle        10    3   20      81.00     111.40
+angle        13    3   20      81.00     111.40
+angle         4    3   20      83.00     123.40
+angle        13    3   21      75.00     109.00
+angle         4    3   21      75.00     119.00
+angle        24    3   24      70.00     114.20
+angle         2    3   24      70.00     116.60
+angle         3    3   24      70.00     116.60
+angle         6    3   24      70.00     116.60
+angle        10    3   24      70.00     116.60
+angle        13    3   24      70.00     116.60
+angle         4    3   24      80.00     122.90
+angle        20    3   24      81.00     111.40
+angle        13    3   44      70.00     116.00
+angle         4    3   44      80.00     120.40
+angle        13    3   46      35.00     115.00
+angle        46    3   46      35.00     115.00
+angle         4    3   46      35.00     123.00
+angle        24    3   46      40.00     114.00
+angle         5    3   46      40.00     115.00
+angle        20    3   46      40.00     115.00
+angle        24    3   47      70.00     115.50
+angle         4    3   47      80.00     125.30
+angle        46    3   48      35.00     115.00
+angle        24    3   48      70.00     115.50
+angle        13    3   48      70.00     116.00
+angle         5    3   48      70.00     120.00
+angle         4    3   48      80.00     120.40
+angle        20    3   48      81.00     111.40
+angle        48    3   48      85.00     120.00
+angle        13    3   50      70.00     116.00
+angle        46    3   50      80.00     116.00
+angle         4    3   50      80.00     124.00
+angle        10    3   52      65.00     117.00
+angle         2    3   52      70.00     117.00
+angle         6    3   52      70.00     117.00
+angle        13    3   52      70.00     117.00
+angle        48    3   52      70.00     117.00
+angle         4    3   52      80.00     126.00
+angle        52    3   52      80.00     126.00
+angle        46    3   56      35.00     116.00
+angle        46    3   56      35.00     122.00
+angle         4    3   56      80.00     122.50
+angle        47    3   57      70.00     114.10
+angle        56    3   57      70.00     118.60
+angle        57    3   57      70.00     118.60
+angle         4    3   57      80.00     120.60
+angle        24    3   60      70.00     111.30
+angle        57    3   60      70.00     111.30
+angle         4    3   60      80.00     128.80
+angle        13    3   65      75.00     109.00
+angle         4    3   65      75.00     119.00
+angle        44    3   84      70.00     116.00
+angle         4    3   84      80.00     120.40
+angle         4    3   87      80.00     128.20
+angle        57    3  105      70.00     115.40
+angle        56    3  105      70.00     118.60
+angle         4    3  105      80.00     120.90
+angle        13    3  107      70.00     116.60
+angle         4    3  107      80.00     122.90
+angle        25    4   25      10.00     117.00
+angle         3    4   25      35.00     113.00
+angle         3    5    7      35.00     113.00
+angle         2    5    7      55.00     108.50
+angle         6    5    7      55.00     108.50
+angle         7    5   10      55.00     108.50
+angle         7    5   13      55.00     108.50
+angle         7    5   24      49.00     105.40
+angle        25    5   25       5.00     109.47
+angle         7    5   25      10.00     109.47
+angle        13    5   25      10.00     109.47
+angle         7    5   47      35.00     109.00
+angle        25    5   48      10.00     109.47
+angle         7    5   48      35.00     113.00
+angle         7    5   51      55.00     108.50
+angle         7    5   64      55.00     108.50
+angle        13    5   64     100.00     120.50
+angle         7    5   79      74.00     110.00
+angle         7    5  106     100.00     126.00
+angle         5    7   25      10.00     109.47
+angle        25    7   25      33.00     109.47
+angle         2   10    2      63.00     112.40
+angle         2   10    3      63.00     111.10
+angle         2   10    5      80.00     109.50
+angle         3   10    6      63.00     111.10
+angle         6   10    6      63.00     111.50
+angle         2   10    6      63.00     112.40
+angle         5   10    6      80.00     109.50
+angle         3   10   10      63.00     111.10
+angle         2   10   10      63.00     111.50
+angle         6   10   10      63.00     111.50
+angle        10   10   10      63.00     111.50
+angle         5   10   10      80.00     109.50
+angle         2   10   20      80.00     109.50
+angle         6   10   20      80.00     109.50
+angle        10   10   20      80.00     109.50
+angle         3   10   24      63.00     110.10
+angle         6   10   24      80.00     109.50
+angle         2   10   24      80.00     109.70
+angle        10   10   24      80.00     109.70
+angle         2   10   44      56.20     109.47
+angle         6   10   44      56.20     109.47
+angle        10   10   44      56.20     109.47
+angle        13   10   44      56.20     109.47
+angle         3   10   44      80.00     109.70
+angle         2   10   48      63.00     112.40
+angle        20   10   48      80.00     109.50
+angle         2   10  105      80.00     109.50
+angle        10   10  105      80.00     109.50
+angle        20   10  105      80.00     109.50
+angle         2   11    2      70.00     124.00
+angle         2   11    6      70.00     124.00
+angle         6   11    6      70.00     124.00
+angle         2   11    9      70.00     118.00
+angle         6   11    9      70.00     118.00
+angle         9   11   10      70.00     118.00
+angle         2   11   10      70.00     124.00
+angle         6   11   10      70.00     124.00
+angle        10   11   10      70.00     124.00
+angle         2   11   11      70.00     118.00
+angle         6   11   11      70.00     118.00
+angle         9   11   11      70.00     118.00
+angle        10   11   11      70.00     118.00
+angle        11   11   11      70.00     118.00
+angle         9   11   13      70.00     118.00
+angle        11   11   13      70.00     118.00
+angle         2   11   13      70.00     124.00
+angle         6   11   13      70.00     124.00
+angle        10   11   13      70.00     124.00
+angle        13   11   13      70.00     124.00
+angle         9   11   14      70.00     118.00
+angle        11   11   14      70.00     118.00
+angle         9   11   79      70.00     118.00
+angle         2   12   12      70.00     120.00
+angle         3   12   12      85.00     120.00
+angle        12   12   12      85.00     120.00
+angle        12   12   48      85.00     120.00
+angle        12   12   60      85.00     120.00
+angle        12   12   81      85.00     120.00
+angle         1   13    1      77.00     109.10
+angle         2   13    2      40.00     109.50
+angle         1   13    3      50.00     109.50
+angle         2   13    3      63.00     111.10
+angle         3   13    3      63.00     111.10
+angle         2   13    6      40.00     109.50
+angle         6   13    6      40.00     109.50
+angle         3   13    6      63.00     109.50
+angle         1   13   13      50.00     109.50
+angle         5   13   13      50.00     109.50
+angle        13   13   13      58.35     112.70
+angle         3   13   13      63.00     111.10
+angle        13   13   15      50.00     108.60
+angle        13   13   16      50.00     114.70
+angle        13   13   19      58.35     112.70
+angle         3   13   20      50.00     109.50
+angle        13   13   20      50.00     109.50
+angle         3   13   21      69.00     109.80
+angle        13   13   21      69.00     109.80
+angle        21   13   21      78.00     111.70
+angle        13   13   22      50.00     108.60
+angle        20   13   24      50.00     109.50
+angle         3   13   24      63.00     110.10
+angle         2   13   24      80.00     109.70
+angle        13   13   24      80.00     109.70
+angle        16   13   44      50.00     114.70
+angle         2   13   44      56.20     109.47
+angle         6   13   44      56.20     109.47
+angle        10   13   44      56.20     109.47
+angle        13   13   44      56.20     109.47
+angle         3   13   44      80.00     111.20
+angle        46   13   46      33.00     107.80
+angle        18   13   46      35.00     108.50
+angle        19   13   46      35.00     108.50
+angle         2   13   46      35.00     109.50
+angle         3   13   46      35.00     109.50
+angle         5   13   46      35.00     109.50
+angle        15   13   46      35.00     109.50
+angle        16   13   46      35.00     109.50
+angle        20   13   46      35.00     109.50
+angle        22   13   46      35.00     109.50
+angle        24   13   46      35.00     109.50
+angle        44   13   46      35.00     109.50
+angle        13   13   46      37.50     110.70
+angle         1   13   46      40.00     107.00
+angle        21   13   46      51.00     107.60
+angle        46   13   47      35.00     109.50
+angle         1   13   47      50.00     109.50
+angle        13   13   47      63.00     111.10
+angle        47   13   47      63.00     112.40
+angle        46   13   48      35.00     109.50
+angle        47   13   48      40.00     109.50
+angle        48   13   48      40.00     109.50
+angle         1   13   48      50.00     109.50
+angle         5   13   48      50.00     109.50
+angle        20   13   48      50.00     109.50
+angle        16   13   48      50.00     114.70
+angle         3   13   48      63.00     112.00
+angle         2   13   48      63.00     114.00
+angle        13   13   48      63.00     114.00
+angle        44   13   48      80.00     111.20
+angle        46   13   50      35.00     109.50
+angle        46   13   51      37.50     110.70
+angle         5   13   51      50.00     109.50
+angle        13   13   51      58.35     112.70
+angle        46   13   53      35.00     109.50
+angle         3   13   53      80.00     111.20
+angle        13   13   53      80.00     111.20
+angle        46   13   55      35.00     109.50
+angle        13   13   55      80.00     111.20
+angle        46   13   56      35.00     109.50
+angle         3   13   56      63.00     110.10
+angle        13   13   56      65.00     109.00
+angle        46   13   57      35.00     109.50
+angle        48   13   57      80.00     111.20
+angle        46   13   60      35.00     109.50
+angle        13   13   60      63.00     114.00
+angle        46   13   64      41.00     109.50
+angle        13   13   64      43.00     109.50
+angle        48   13   64      43.00     109.50
+angle        46   13   65      51.00     107.60
+angle         3   13   65      69.00     109.80
+angle        13   13   65      69.00     110.00
+angle        48   13   65      69.00     110.00
+angle        65   13   65      78.00     111.70
+angle        46   13   66      75.00     111.00
+angle        13   13   66      75.00     112.00
+angle        46   13   79      35.00     109.50
+angle        13   13   79      50.00     108.60
+angle         1   13   79      50.00     109.50
+angle        46   13   80      35.00     109.50
+angle        13   13   80      63.00     115.60
+angle        46   13   83      35.00     109.50
+angle        13   13   83      63.00     114.00
+angle        46   13   84      35.00     109.50
+angle        16   13   84      50.00     114.70
+angle        13   13   84      63.00     114.00
+angle        46   13   85      35.00     109.50
+angle        13   13   85      63.00     114.00
+angle        46   13   87      35.00     109.50
+angle        13   13   87      63.00     115.60
+angle        46   13   90      35.00     109.50
+angle        13   13   90      80.00     110.00
+angle         3   13   90      80.00     113.00
+angle        46   13   91      37.50     110.70
+angle        46   13   95      35.00     105.00
+angle        13   13   95      63.00     105.00
+angle        46   13  101      35.00     109.50
+angle        13   13  101      80.00     111.20
+angle        46   13  102      35.00     105.00
+angle        13   13  102      63.00     111.10
+angle        46   13  104      41.00     109.50
+angle        13   13  104      43.00     109.50
+angle        46   13  105      35.00     109.50
+angle        13   13  105      50.00     109.50
+angle        20   13  105      50.00     109.50
+angle        46   13  107      35.00     109.50
+angle        13   13  107      80.00     109.70
+angle        46   13  108      35.00     109.50
+angle        13   13  108      60.00     112.00
+angle         2   14    2      70.00     124.00
+angle         2   14    6      70.00     124.00
+angle         6   14    6      70.00     124.00
+angle         2   14    9      70.00     118.00
+angle         6   14    9      70.00     118.00
+angle         9   14   10      70.00     118.00
+angle         2   14   10      70.00     124.00
+angle         6   14   10      70.00     124.00
+angle        10   14   10      70.00     124.00
+angle         2   14   11      70.00     118.00
+angle         6   14   11      70.00     118.00
+angle         9   14   11      70.00     118.00
+angle        10   14   11      70.00     118.00
+angle        11   14   11      70.00     118.00
+angle         9   14   13      70.00     118.00
+angle        11   14   13      70.00     118.00
+angle         2   14   13      70.00     124.00
+angle         6   14   13      70.00     124.00
+angle        10   14   13      70.00     124.00
+angle        13   14   13      70.00     124.00
+angle         2   14   14      70.00     118.00
+angle         6   14   14      70.00     118.00
+angle         9   14   14      70.00     118.00
+angle        10   14   14      70.00     118.00
+angle        11   14   14      70.00     118.00
+angle        13   14   14      70.00     118.00
+angle        14   14   14      70.00     118.00
+angle        17   15   17      35.00      92.07
+angle         2   15   17      44.00      96.00
+angle         6   15   17      44.00      96.00
+angle        13   15   17      44.00      96.00
+angle        25   15   25       5.00     109.47
+angle        13   15   25      10.00     109.47
+angle        33   15   33      10.00     160.00
+angle         2   15   33     150.00      96.70
+angle         6   15   33     150.00      96.70
+angle        13   15   33     150.00      96.70
+angle        17   15   33     150.00      96.70
+angle        17   15   48      50.00      96.00
+angle         2   16    6      62.00      98.90
+angle        13   16   13      62.00      98.90
+angle         2   16   16      68.00     103.70
+angle         6   16   16      68.00     103.70
+angle        13   16   16      68.00     103.70
+angle        13   16   19      65.00     100.00
+angle        25   16   25       5.00     109.47
+angle        13   16   25      10.00     109.47
+angle        33   16   33      10.00     160.00
+angle         2   16   33     150.00      96.70
+angle         6   16   33     150.00      96.70
+angle        13   16   33     150.00      96.70
+angle        16   16   33     150.00      96.70
+angle        13   16   48      62.00     104.20
+angle        47   16   48      62.00     104.20
+angle        24   16   60      74.00      92.40
+angle        25   16   61      10.00     130.00
+angle        25   16   82      10.00     130.00
+angle        60   16   82      74.00      97.00
+angle        25   16   84      10.00     130.00
+angle        82   16   84      74.00      90.00
+angle        60   16   84      74.00      97.00
+angle        84   16   84      74.00      97.00
+angle        13   16   91      62.00      94.00
+angle        15   17   25      10.00     109.47
+angle        25   17   25      33.00     109.47
+angle        13   18   19     150.00     180.00
+angle        19   18   48     170.00     180.00
+angle        18   18   56     100.00     180.00
+angle        13   19   18     150.00     180.00
+angle        16   19   19     140.00     180.00
+angle        13   19   19     150.00     180.00
+angle        18   19   25      10.00      90.00
+angle        19   19   46     112.00     180.00
+angle        18   19   47     150.00     180.00
+angle        19   19   47     160.00     180.00
+angle        18   19   48     150.00     180.00
+angle        19   19   48     160.00     180.00
+angle        19   19   50     160.00     180.00
+angle        18   19   55     150.00     180.00
+angle        18   19   88     150.00     180.00
+angle         2   20    2     100.00     111.80
+angle         2   20    3      83.00     116.90
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+angle        48   82   57      70.00     125.00
+angle        56   82   57      70.00     126.20
+angle        49   82   61      35.00     120.00
+angle        16   82   61      70.00     113.60
+angle        16   82   61      70.00     115.00
+angle        20   82   61      70.00     115.00
+angle        57   82   61      70.00     120.00
+angle        13   82   61      70.00     125.00
+angle        44   82   61      70.00     126.10
+angle        24   82   61      70.00     126.20
+angle        57   82   79      70.00     120.00
+angle        61   82   79      70.00     120.00
+angle        20   82   86      70.00     122.00
+angle        61   82   86      70.00     130.00
+angle        57   82   87      70.00     106.20
+angle        56   82   87      70.00     127.70
+angle        49   83   61      35.00     120.00
+angle        48   83   61      70.00     111.00
+angle        13   83   61      70.00     124.50
+angle        49   83   84      35.00     128.20
+angle        61   83   84      70.00     111.00
+angle        13   83   84      70.00     130.70
+angle        13   84   16      70.00     125.00
+angle        13   84   20      70.00     121.60
+angle        16   84   24      70.00     125.00
+angle        20   84   49      35.00     113.40
+angle        16   84   49      35.00     125.00
+angle        48   84   49      35.00     130.70
+angle        49   84   50      35.00     130.70
+angle        20   84   50      70.00     110.00
+angle        49   84   57      35.00     121.60
+angle        13   84   57      70.00     121.60
+angle        48   84   57      70.00     121.60
+angle         3   84   57      85.00     120.00
+angle        57   84   58      35.00     120.00
+angle        13   84   61      70.00     118.90
+angle        49   84   80      35.00     120.00
+angle        57   84   80      70.00     108.70
+angle        49   84   83      35.00     130.70
+angle        57   84   83      70.00     106.30
+angle        20   84   83      70.00     108.00
+angle        16   84   83      70.00     111.00
+angle        13   84   83      70.00     130.70
+angle        13   84   84      70.00     120.00
+angle        57   84   84      70.00     120.00
+angle        61   84   84      70.00     120.00
+angle        20   84   86      70.00     121.60
+angle        57   84   86      70.00     121.60
+angle        49   84   87      35.00     132.10
+angle        57   84   87      70.00     107.70
+angle        20   84   87      70.00     110.60
+angle        16   84   87      70.00     111.00
+angle        61   84   87      70.00     111.90
+angle        13   84   87      70.00     132.10
+angle        48   84   87      70.00     132.10
+angle        86   84   87      70.00     132.10
+angle         3   84   87      85.00     120.00
+angle        49   85   57      35.00     120.00
+angle        13   85   57      70.00     121.60
+angle        49   85   85      35.00     130.70
+angle        57   85   85      70.00     106.30
+angle        13   85   85      70.00     130.70
+angle        48   86   48      63.00     120.00
+angle        48   86   56      70.00     124.00
+angle        48   86   82      63.00     120.00
+angle        48   86   83      63.00     120.00
+angle        48   86   84      63.00     120.00
+angle        48   86   86      63.00     120.00
+angle        56   86   86      70.00     124.00
+angle        48   86   87      63.00     120.00
+angle        48   86   88      63.00     120.00
+angle        49   87   60      35.00     120.00
+angle        46   87   60      35.00     126.80
+angle        13   87   60      70.00     128.60
+angle        49   87   84      35.00     125.70
+angle        46   87   84      35.00     126.80
+angle        84   87   84      70.00     103.80
+angle        82   87   84      70.00     110.40
+angle         2   87   84      70.00     125.00
+angle        13   87   84      70.00     125.00
+angle         3   87   84      70.00     130.00
+angle        60   87   84      85.00     106.40
+angle        84   87   86      70.00     125.70
+angle        49   87   87      35.00     127.50
+angle        60   87   87      70.00     107.30
+angle        84   87   87      70.00     107.30
+angle        86   87   87      70.00     127.50
+angle        84   87   88      70.00     103.80
+angle        48   88   49      35.00     128.60
+angle        49   88   61      35.00     118.90
+angle        13   88   61      70.00     118.90
+angle        19   88   61      70.00     118.90
+angle        61   88   87      70.00     111.90
+angle         4   89   90      80.00     134.00
+angle        90   89   91      70.00      91.00
+angle         4   89   91      80.00     134.00
+angle        13   90   89      55.00     127.00
+angle        89   90   91      50.00      94.00
+angle        13   90   91      50.00     126.00
+angle        24   91   46      35.00     108.00
+angle        13   91   46      35.00     114.30
+angle        44   91   46      35.00     114.30
+angle        46   91   46      35.00     114.30
+angle        16   91   46      37.50     108.00
+angle        46   91   47      35.00     109.50
+angle        46   91   89      37.50     110.00
+angle        24   91   89      70.00     117.00
+angle        46   91   90      35.00     111.00
+angle        16   91   90      55.00     109.00
+angle        91   91   91      30.00      79.20
+angle        13   91   91      37.50     117.20
+angle        44   91   91      37.50     117.20
+angle        46   91   91      37.50     117.20
+angle        24   91   91      37.50     126.00
+angle        16   91   91      55.00     128.00
+angle        89   91   91      63.00      85.00
+angle        47   91   91      63.00     114.00
+angle        90   91   91      80.00      89.00
+angle        13   95   13     172.80     120.00
+angle        13   95   46     144.00     120.00
+angle        13  101   45      35.00     109.50
+angle        45  101   45      43.60     106.40
+angle        45  101   48      50.00     112.50
+angle        13  101   48      50.00     120.50
+angle        13  102  103      80.00     117.50
+angle        48  102  103      80.00     117.50
+angle       103  102  103      80.00     125.00
+angle        25  103   25      10.00     109.50
+angle        25  103  102      10.00     109.50
+angle        13  104   13      45.00     109.50
+angle         3  105   10      70.00     117.60
+angle         3  105   13      70.00     117.60
+angle         3  105   45      35.00     119.20
+angle        45  105   47      35.00     119.20
+angle        13  105   47      70.00     121.20
+angle         3  105   47      70.00     121.60
+angle         3  105   51      70.00     117.60
+angle        47  105   51      70.00     121.20
+angle        45  105   60      30.00     125.80
+angle         6  105   60      70.00     125.80
+angle        10  105   60      70.00     125.80
+angle        13  105   60      70.00     125.80
+angle        51  105   60      70.00     125.80
+angle        45  105   62      30.00     128.80
+angle        60  105   62      70.00     105.40
+angle         6  105   62      70.00     128.80
+angle        10  105   62      70.00     128.80
+angle        13  105   62      70.00     128.80
+angle        51  105   62      70.00     128.80
+angle         4  106   24      20.00     109.50
+angle        24  106   24      20.00     109.50
+angle        13  107   13      50.00     118.00
+angle         3  107   13      50.00     121.90
+angle         1  108   13      35.00     110.50
+angle        13  108   13      60.00     110.00
+angle        13  108   20      60.00     100.00
+angle        20  108   20      60.00     110.00
+angle        13  108   21      35.00     110.50
+angle        45  108   45      35.00     109.50
+angle        13  108   45      35.00     110.50
+angle        46  108   46      35.00     109.50
+angle        13  108   46      35.00     110.50
+angle        13  108   65      35.00     110.50
+angle        13  108   66      35.00     110.50
+angle        13  108  108      50.00     112.00
+angle        46  109   48      35.00     123.30
+angle        46  109   50      35.00     120.00
+angle        13  109   50      70.00     124.00
+angle        46  109  109      35.00     120.00
+angle        13  109  109      70.00     124.00
+angle        50  109  109      70.00     124.00
+angle        48  109  109      85.00     117.00
+angle         4  110   47     160.00     180.00
+angle        47  110   47     160.00     180.00
+
+
+      ################################
+      ##                            ##
+      ##   Urey-Bradley Parameters  ##
+      ##                            ##
+      ################################
+
+
+ureybrad     35   34   35      38.25     1.5537
+
+
+      #####################################
+      ##                                 ##
+      ##  Improper Torsional Parameters  ##
+      ##                                 ##
+      #####################################
+
+
+imptors       0    0    3    4           21.000  180.0  2
+imptors       0    0    3   52           21.000  180.0  2
+imptors       0    0   24    0            5.000  180.0  2
+imptors       0    0   47    0           30.000  180.0  2
+imptors       0    0   48    0            5.000  180.0  2
+
+
+      ############################
+      ##                        ##
+      ##  Torsional Parameters  ##
+      ##                        ##
+      ############################
+
+
+    ###################################################################
+    ##                                                               ##
+    ##  Alternative Torsional Parameter Values for Use with OPLS-AA  ##
+    ##                                                               ##
+    ##  For some torsions, OPLS-AA has multiple possible parameter   ##
+    ##  values; the list below shows functional groups for which     ##
+    ##  these alternate (commented) values should be preferred; the  ##
+    ##  values are in the same order as in the full parameter list   ##
+    ##                                                               ##
+    ##    4    3    3   36      generic (default)                    ##
+    ##    4    3    3   36      dicarbonyls                          ##
+    ##   36    3    3   36      hydrocarbon (default)                ##
+    ##   36    3    3   36      dicarbonyls                          ##
+    ##   13    3    5    7      carboxylic acid (default)            ##
+    ##   13    3    5    7      1,2-diacid monoanion                 ##
+    ##    4    3   13   13      peptide (default)                    ##
+    ##    4    3   13   13      propanamide                          ##
+    ##    4    3   13   13      carboxylic acid                      ##
+    ##    4    3   13   13      dicarboxylic acid                    ##
+    ##    4    3   13   13      aldyhyde, ketone, acyl halide        ##
+    ##    4    3   13   13      1,2-diacid monoanion                 ##
+    ##    5    3   13   13      carboxylic acid (default)            ##
+    ##    5    3   13   13      dicarboxylic acid                    ##
+    ##   35    3   13   13      peptide psi' (default)               ##
+    ##   35    3   13   13      propanamide                          ##
+    ##   35    3   13   13      beta-3-peptide, last psi             ##
+    ##    4    3   29   13      esters (default)                     ##
+    ##    4    3   29   13      benzoic esters                       ##
+    ##    7    5   13   13      alcohols (default)                   ##
+    ##    7    5   13   13      trifluoroethanol                     ##
+    ##    7    5   13   13      hexopyranoses                        ##
+    ##    7    5   13   36      alcohols (default)                   ##
+    ##    7    5   13   36      axial cyclohexanol                   ##
+    ##    7    5   13   36      trifluoroethanol                     ##
+    ##    0   13   13   13      alcohols, ethers (default)           ##
+    ##    0   13   13   13      hexopyranoses                        ##
+    ##    3   13   13    3      dicarboxylic acid (default)          ##
+    ##    3   13   13    3      1,2-diacid monoanion                 ##
+    ##    3   13   13   13      butanamide (default)                 ##
+    ##    3   13   13   13      carboxylate ion                      ##
+    ##    3   13   13   13      aldyhyde, ketone, acyl halide        ##
+    ##    3   13   13   36      all carbonyls (default)              ##
+    ##    3   13   13   36      dicarboxylic acid                    ##
+    ##    3   13   13   36      aldehyde, ketone, acyl halide        ##
+    ##    5   13   13    5      diols only (default)                 ##
+    ##    5   13   13    5      triols only                          ##
+    ##    5   13   13    5      hexopyranoses                        ##
+    ##   13   13   13   13      hydrocarbon (default)                ##
+    ##   13   13   13   13      perfluoroalkane                      ##
+    ##   13   13   13   35      peptide chi-1 (default)              ##
+    ##   13   13   13   35      N-propylformamide                    ##
+    ##   36   13   13   69      generic (default)                    ##
+    ##   36   13   13   69      sulfone                              ##
+    ##   13   13   33   13      amine (default)                      ##
+    ##   13   13   33   13      exocyclic amine                      ##
+    ##   13   13   33   13      exocyclic 1,4-diamine                ##
+    ##   13   13   33   34      amine (default)                      ##
+    ##   13   13   33   34      azetidine, 4-ring                    ##
+    ##   13   13   33   34      pyrrolidine, 5-ring                  ##
+    ##   13   13   33   34      cyclic amine                         ##
+    ##   13   13   33   34      cyclic 1,4-diamine                   ##
+    ##   13   13   35    3      peptide phi' (default)               ##
+    ##   13   13   35    3      N-ethylformamide                     ##
+    ##   13   13   35    3      beta-3-peptide, first theta tors     ##
+    ##   13   13   35   13      proline, CD-N-CA-CB (default)        ##
+    ##   13   13   35   13      proline, CG-CD-N-CA                  ##
+    ##   36   13   35    3      peptide phi'' (default)              ##
+    ##   36   13   35    3      N-methylformamide                    ##
+    ##   13   13   47    0      imidazole, indole, purine (default)  ##
+    ##   13   13   47    0      nucleoside chi                       ##
+    ##   13   13   47   52      nucleoside (default)                 ##
+    ##   13   13   47   52      imidazole, indole, purine            ##
+    ##   29   13   47    0      imidazole, indole, purine (default)  ##
+    ##   29   13   47    0      nucleoside chi                       ##
+    ##   29   13   95   52      nucleoside (default)                 ##
+    ##   29   13   95   52      imidazole, indole, purine            ##
+    ##   13   13   97   13      generic (default)                    ##
+    ##   13   13   97   13      generic                              ##
+    ##   17   15   38    0      aromatic thiol (default)             ##
+    ##   17   15   38    0      aromatic thiol, N-C-S-H              ##
+    ##   13   29   54   42      phosphonates (default)               ##
+    ##   13   29   54   42      dimethyl phosphate                   ##
+    ##   34   35   72   16      diaryl amine (default)               ##
+    ##   34   35   72   16      aniline-like                         ##
+    ##   34   35   72   29      diaryl amine (default)               ##
+    ##   34   35   72   29      aniline-like                         ##
+    ##   13   40   40   37      diene (default)                      ##
+    ##   13   40   40   37      2-methyl-1,3-butadiene               ##
+    ##    0   46   72    0      generic (default)                    ##
+    ##    0   46   72    0      generic                              ##
+    ##    0   47   72    0      generic (default)                    ##
+    ##    0   47   72    0      generic                              ##
+    ##    0   47   74    0      generic (default)                    ##
+    ##    0   47   74    0      generic                              ##
+    ##    0   47   74    0      generic                              ##
+    ##    0   51   72    0      generic (default)                    ##
+    ##    0   51   72    0      HA-CR-NB-?? or N?-CR-NB-??           ##
+    ##    0   72   77    0      generic (default)                    ##
+    ##    0   72   77    0      biphenyl-like, N-C-C-C               ##
+    ##                                                               ##
+    ###################################################################
+
+
+torsion       0    2    2    2     -2.500 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       0    2    2    6     -2.500 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       1    2    2    2     -2.000 0.0 1   0.700 180.0 2   3.000 0.0 3
+torsion       1    2    2    6     -2.000 0.0 1   0.700 180.0 2   3.000 0.0 3
+torsion       2    2    2    2     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       2    2    2    6     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       2    2    2   10     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       2    2    2   13     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       2    2    2   65     -2.000 0.0 1   0.500 180.0 2   3.250 0.0 3
+torsion       6    2    2    6     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       6    2    2   65     -2.000 0.0 1   0.500 180.0 2   3.250 0.0 3
+torsion      10    2    2   10     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       2    2    5    7      0.300 0.0 1   0.000 180.0 2   1.300 0.0 3
+torsion       6    2    5    7      0.300 0.0 1   0.000 180.0 2   1.300 0.0 3
+torsion      10    2    5    7      0.300 0.0 1   0.000 180.0 2   1.300 0.0 3
+torsion       0    2   10    2     -2.500 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       2    2   10    2     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       2    2   13    2     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       6    2   20    2     -7.400 0.0 1   3.000 180.0 2   1.800 0.0 3
+torsion       6    2   20    6     -8.400 0.0 1   3.000 180.0 2   1.800 0.0 3
+torsion       4    3    3    4      1.600 0.0 1   3.200 180.0 2   0.000 0.0 3
+torsion       4    3    3   13      0.000 0.0 1   0.500 180.0 2   0.000 0.0 3
+torsion       4    3    3   24      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3    3   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+#torsion      4    3    3   36      0.000 0.0 1   0.200 180.0 2   0.000 0.0 3
+torsion      13    3    3   13      0.700 0.0 1  -1.500 180.0 2   0.000 0.0 3
+torsion      13    3    3   24     -0.500 0.0 1   0.200 180.0 2   0.000 0.0 3
+torsion      13    3    3   46      0.800 0.0 1  -0.760 180.0 2   0.000 0.0 3
+torsion      24    3    3   46     -0.900 0.0 1   0.300 180.0 2   0.000 0.0 3
+torsion      46    3    3   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+#torsion     36    3    3   36      0.800 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       3    3    5    7      3.000 0.0 1   5.500 180.0 2   0.000 0.0 3
+torsion       4    3    5    7      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion      13    3    5    7      1.500 0.0 1   5.500 180.0 2   0.000 0.0 3
+#torsion     13    3    5    7      3.200 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      24    3    5    7     -2.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion      46    3    5    7      1.500 0.0 1   5.500 180.0 2   0.000 0.0 3
+torsion      48    3    5    7      4.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion       1    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       1    3   13   46      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
+torsion       3    3   13   46      0.000 0.0 1   0.000 180.0 2   0.085 0.0 3
+torsion       4    3   13    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+#torsion      4    3   13   13      0.000 0.0 1   1.166 180.0 2   0.000 0.0 3
+#torsion      4    3   13   13      0.000 0.0 1   0.546 180.0 2   0.000 0.0 3
+#torsion      4    3   13   13     -0.750 0.0 1  -0.550 180.0 2  -0.250 0.0 3
+#torsion      4    3   13   13     -0.277 0.0 1   1.228 180.0 2  -0.694 0.0 3
+#torsion      4    3   13   13     -1.000 0.0 1  -1.900 180.0 2  -0.900 0.0 3
+torsion       4    3   13   21     -0.650 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   13   44      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
+torsion       4    3   13   24      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   13   48      0.000 0.0 1   0.546 180.0 2   0.000 0.0 3
+torsion       5    3   13   13      0.000 0.0 1   1.412 180.0 2   0.000 0.0 3
+#torsion      5    3   13   13      1.000 0.0 1   0.546 180.0 2   0.450 0.0 3
+torsion       5    3   13   44      5.260 0.0 1   0.820 180.0 2   0.000 0.0 3
+torsion       5    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      13    3   13   13      1.454 0.0 1  -0.144 180.0 2  -0.775 0.0 3
+torsion      13    3   13   46      0.000 0.0 1   0.000 180.0 2   0.275 0.0 3
+torsion      20    3   13   13      0.000 0.0 1   0.000 180.0 2  -0.553 0.0 3
+torsion      20    3   13   46      0.000 0.0 1   0.000 180.0 2   0.132 0.0 3
+torsion      21    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      21    3   13   46      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
+torsion      24    3   13   13      1.173 0.0 1   0.189 180.0 2  -1.200 0.0 3
+#torsion     35    3   13   13      3.250 0.0 1  -0.402 180.0 2  -0.136 0.0 3
+#torsion     35    3   13   13      3.260 0.0 1   0.440 180.0 2   0.600 0.0 3
+torsion      24    3   13   21      0.650 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      24    3   13   24      1.816 0.0 1   1.222 180.0 2   1.581 0.0 3
+torsion      24    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      46    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      46    3   13   46      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
+torsion      48    3   13   46      0.000 0.0 1   0.000 180.0 2   0.275 0.0 3
+torsion      52    3   13   13      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
+torsion      52    3   13   44      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
+torsion      52    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      65    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      65    3   13   46      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
+torsion     107    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   20   13      0.000 0.0 1   5.124 180.0 2   0.000 0.0 3
+#torsion      4    3   29   13      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion       4    3   20   48      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion      13    3   20   13      4.669 0.0 1   5.124 180.0 2   0.000 0.0 3
+torsion      13    3   20   48      1.500 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion      24    3   20   13     -2.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion      46    3   20   13      4.669 0.0 1   5.124 180.0 2   0.000 0.0 3
+torsion      48    3   20   13      4.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion       3    3   24   13      0.400 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion       3    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion       4    3   24    5      0.000 0.0 1   6.603 180.0 2   0.000 0.0 3
+torsion       4    3   24   13      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       4    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion       4    3   24   47      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       4    3   24   48      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       4    3   24   91      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       5    3   24   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       5    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      13    3   24    5      4.542 0.0 1   6.603 180.0 2   1.045 0.0 3
+torsion      13    3   24   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      13    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      13    3   24   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      20    3   24   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      20    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      24    3   24    3      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      24    3   24   13      4.600 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      24    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      46    3   24   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      46    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      47    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      48    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      48    3   24   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      48    3   24   84      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      48    3   24   87      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      84    3   24   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      84    3   24   84      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      84    3   24   87      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      87    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      87    3   24   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      87    3   24   84      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      87    3   24   87      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       0    3   47   13      0.900 0.0 1   0.230 180.0 2  -0.505 0.0 3
+torsion       4    3   47   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   47   47      2.500 0.0 1   6.000 180.0 2   0.000 0.0 3
+torsion       5    3   47   47      3.200 0.0 1  -3.000 180.0 2   0.000 0.0 3
+torsion      24    3   47   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      24    3   47   47      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion     107    3   47   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion     107    3   47   47      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
+torsion       5    3   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
+torsion      13    3   48   48      0.000 0.0 1   0.200 180.0 2   0.000 0.0 3
+torsion      20    3   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
+torsion      24    3   48   48      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
+torsion      46    3   48   48      0.000 0.0 1   0.200 180.0 2   0.000 0.0 3
+torsion       0    3   50   13      0.900 0.0 1   0.230 180.0 2  -0.505 0.0 3
+torsion       4    3   50   47      2.500 0.0 1   6.000 180.0 2   0.000 0.0 3
+torsion       5    3   50   47      3.200 0.0 1  -3.000 180.0 2   0.000 0.0 3
+torsion      13    3   50   47      0.800 0.0 1  -3.000 180.0 2   0.000 0.0 3
+torsion      13    3   56    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      13    3   56   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      46    3   56    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      46    3   56   45      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion       0    3   60    0      0.000 0.0 1   7.000 180.0 2   0.000 0.0 3
+torsion       4    3   60    0      0.000 0.0 1   7.000 180.0 2   0.000 0.0 3
+torsion       4    3   82    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   82   57      2.000 0.0 1   1.000 180.0 2   0.000 0.0 3
+torsion       4    3   82   61      0.000 0.0 1   1.000 180.0 2   0.000 0.0 3
+torsion      82    3   82   57     -2.000 0.0 1   1.000 180.0 2   0.000 0.0 3
+torsion      82    3   82   61      0.000 0.0 1   1.000 180.0 2   0.000 0.0 3
+torsion       4    3   84   20     -0.750 0.0 1   1.500 180.0 2   0.000 0.0 3
+torsion       4    3   84   87      0.750 0.0 1   1.500 180.0 2   0.000 0.0 3
+torsion      84    3   84   20      0.000 0.0 1   1.500 180.0 2   0.000 0.0 3
+torsion      84    3   84   87      0.000 0.0 1   1.500 180.0 2   0.000 0.0 3
+torsion      48    3   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion       0    3   87    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       4    3   87   84      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
+torsion       4    3   87   87      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
+torsion      24    3   87   84      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
+torsion      24    3   87   87      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
+torsion       4    3  107   13      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      13    3  107   13      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion       4    3  109  109      2.500 0.0 1   6.000 180.0 2   0.000 0.0 3
+torsion       5    3  109  109      3.200 0.0 1  -3.000 180.0 2   0.000 0.0 3
+torsion       0    4  106    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   10    2      0.300 0.0 1   0.000 180.0 2   0.500 0.0 3
+torsion       7    5   10    6      0.300 0.0 1   0.000 180.0 2   0.500 0.0 3
+torsion       7    5   13    2      0.000 0.0 1   0.000 180.0 2   0.200 0.0 3
+torsion       7    5   13    6      0.000 0.0 1   0.000 180.0 2   0.200 0.0 3
+torsion       7    5   13   13     -0.356 0.0 1  -0.174 180.0 2   0.492 0.0 3
+#torsion      7    5   13   13      4.478 0.0 1  -2.175 180.0 2   0.000 0.0 3
+#torsion      7    5   13   13      2.674 0.0 1  -2.883 180.0 2   1.026 0.0 3
+torsion       7    5   13   46      0.000 0.0 1   0.000 180.0 2   0.352 0.0 3
+#torsion      7    5   13   36     -2.589 0.0 1  -1.123 180.0 2   0.270 0.0 3
+#torsion      7    5   13   36      0.000 0.0 1   0.000 180.0 2   0.476 0.0 3
+torsion       7    5   13   47     -0.900 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   13   48     -0.900 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   13   50     -0.900 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   44   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+torsion       7    5   44   45      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+torsion       7    5   24    3      5.519 0.0 1  -6.700 180.0 2   0.581 0.0 3
+torsion       7    5   24   45      2.722 0.0 1  -5.154 180.0 2   0.000 0.0 3
+torsion       7    5   47   47      0.000 0.0 1   1.682 180.0 2   0.000 0.0 3
+torsion       7    5   48   48      0.000 0.0 1   1.682 180.0 2   0.000 0.0 3
+torsion       7    5   51   20     -1.257 0.0 1  -1.806 180.0 2   0.003 0.0 3
+torsion       7    5   56    3      3.000 0.0 1   3.000 180.0 2   0.000 0.0 3
+torsion       7    5   64    4      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   64    5      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   79   13     -0.750 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   79   23      0.750 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   79   48      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   13   13    3     -4.344 0.0 1  -1.714 180.0 2   0.000 0.0 3
+torsion       0   13   13   13      1.711 0.0 1  -0.500 180.0 2   0.663 0.0 3
+#torsion      0   13   13   13     -1.336 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   13   13   24      1.428 0.0 1   0.086 180.0 2   0.029 0.0 3
+torsion       1   13   13    1     -2.500 0.0 1   0.000 180.0 2   0.250 0.0 3
+torsion       1   13   13    5      0.000 0.0 1   0.000 180.0 2   0.540 0.0 3
+torsion       1   13   13   13      0.300 0.0 1  -0.400 180.0 2   0.400 0.0 3
+torsion       1   13   13   46      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
+torsion       3   13   13    3     -0.550 0.0 1   0.000 180.0 2   1.000 0.0 3
+#torsion      3   13   13    3      0.800 0.0 1   0.000 180.0 2   0.900 0.0 3
+torsion       3   13   13    5     -6.180 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       3   13   13   13     -2.060 0.0 1  -0.313 180.0 2   0.315 0.0 3
+#torsion      3   13   13   13     -3.185 0.0 1  -0.825 180.0 2   0.493 0.0 3
+#torsion      3   13   13   13     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
+torsion       3   13   13   15     -4.344 0.0 1  -1.714 180.0 2   0.000 0.0 3
+torsion       3   13   13   16     -4.344 0.0 1  -1.714 180.0 2   0.000 0.0 3
+torsion       3   13   13   24     -9.000 0.0 1   2.000 180.0 2   0.800 0.0 3
+torsion       3   13   13   46      0.000 0.0 1   0.000 180.0 2  -0.100 0.0 3
+#torsion      3   13   13   36      0.000 0.0 1   0.000 180.0 2   0.074 0.0 3
+#torsion      3   13   13   36      0.000 0.0 1   0.000 180.0 2  -0.076 0.0 3
+torsion       3   13   13   48     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
+torsion       3   13   13   80     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
+torsion       5   13   13    5      9.508 0.0 1   0.000 180.0 2   0.000 0.0 3
+#torsion      5   13   13    5     12.234 0.0 1   0.000 180.0 2   0.000 0.0 3
+#torsion      5   13   13    5      9.066 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       5   13   13   13     -1.552 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       5   13   13   20      4.319 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       5   13   13   44      8.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       5   13   13   24      6.280 0.0 1  -1.467 180.0 2   2.030 0.0 3
+torsion       5   13   13   46      0.000 0.0 1   0.000 180.0 2   0.468 0.0 3
+torsion      13   13   13   13      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
+#torsion   13   13   13   13  6.622 0. 1 0.948 180. 2 -1.388 0. 3 -2.118 180. 4
+torsion      13   13   13   15      1.262 0.0 1  -0.198 180.0 2   0.465 0.0 3
+torsion      13   13   13   16      2.619 0.0 1  -0.620 180.0 2   0.258 0.0 3
+torsion      13   13   13   19      0.000 0.0 1  -0.650 180.0 2   0.000 0.0 3
+torsion      13   13   13   21      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
+torsion      13   13   13   44      2.392 0.0 1  -0.674 180.0 2   0.550 0.0 3
+torsion      13   13   13   24      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
+#torsion     13   13   13   35      1.964 0.0 1   0.000 180.0 2   0.659 0.0 3
+torsion      13   13   13   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+torsion      13   13   13   51      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
+torsion      13   13   13   53      2.732 0.0 1  -0.229 180.0 2   0.485 0.0 3
+torsion      13   13   13   65      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
+torsion      13   13   13   66      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
+torsion      13   13   13   79      1.262 0.0 1  -0.198 180.0 2   0.465 0.0 3
+torsion      13   13   13  107      1.964 0.0 1   0.000 180.0 2   0.659 0.0 3
+torsion      13   13   13  108      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      15   13   13   46      0.000 0.0 1   0.000 180.0 2   0.452 0.0 3
+torsion      16   13   13   46      0.000 0.0 1   0.000 180.0 2   0.452 0.0 3
+torsion      19   13   13   46      0.000 0.0 1   0.000 180.0 2   0.366 0.0 3
+torsion      20   13   13   20     -0.550 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      20   13   13   46      0.000 0.0 1   0.000 180.0 2   0.468 0.0 3
+torsion      21   13   13   21     -0.250 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      21   13   13   44      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      21   13   13   46      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
+torsion      44   13   13   44     11.035 0.0 1  -0.968 180.0 2   0.270 0.0 3
+torsion      44   13   13   46     -1.013 0.0 1  -0.709 180.0 2   0.473 0.0 3
+torsion      44   13   13   48     -0.800 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      24   13   13   46      0.000 0.0 1   0.000 180.0 2   0.464 0.0 3
+torsion      24   13   13   48      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
+torsion      24   13   13   80      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
+torsion      46   13   13   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+torsion      46   13   13   47      0.000 0.0 1   0.000 180.0 2   0.366 0.0 3
+torsion      46   13   13   48      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
+torsion      46   13   13   51      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+torsion      46   13   13   53      0.000 0.0 1   0.000 180.0 2   0.384 0.0 3
+torsion      46   13   13   55      0.000 0.0 1   0.000 180.0 2  -0.582 0.0 3
+torsion      46   13   13   59      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
+torsion      46   13   13   62      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
+torsion      46   13   13   65      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
+torsion      46   13   13   66      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
+torsion      46   13   13   79      0.000 0.0 1   0.000 180.0 2   0.452 0.0 3
+#torsion     36   13   13   69      0.000 0.0 1   0.000 180.0 2   0.350 0.0 3
+torsion      46   13   13   80      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
+torsion      46   13   13   82      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
+torsion      46   13   13   83      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
+torsion      46   13   13   84      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
+torsion      46   13   13   87      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
+torsion      46   13   13   88      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
+torsion      46   13   13  102      0.000 0.0 1   0.000 180.0 2  -0.225 0.0 3
+torsion      46   13   13  104      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+torsion      46   13   13  107      0.000 0.0 1   0.000 180.0 2   0.464 0.0 3
+torsion      46   13   13  108      0.000 0.0 1   0.000 180.0 2   0.450 0.0 3
+torsion      46   13   13  109      0.000 0.0 1   0.000 180.0 2   0.366 0.0 3
+torsion      48   13   13   53      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion     108   13   13  108      5.200 0.0 1  -0.500 180.0 2   0.000 0.0 3
+torsion      13   13   15   17     -0.759 0.0 1  -0.282 180.0 2   0.680 0.0 3
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+torsion       0   56   62    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
+torsion       0   56   82    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+#torsion      0   46   72    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
+torsion      48   56   86   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      48   56   86   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   57   60    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      45   57   60    0      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion       0   57   61    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
+torsion       0   57   62    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
+torsion       0   57   81    0      0.000 0.0 1   3.050 180.0 2   0.000 0.0 3
+torsion       0   57   82    0      0.000 0.0 1   4.650 180.0 2   0.000 0.0 3
+#torsion      0   47   72    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
+torsion       0   57   82   49      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
+torsion      45   57   82    0      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion       0   57   84    0      0.000 0.0 1   2.800 180.0 2   0.000 0.0 3
+#torsion      0   47   74    0      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+#torsion      0   47   74    0      0.000 0.0 1   3.000 180.0 2   0.000 0.0 3
+torsion      45   57   84    0      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion      61   57   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      84   57   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion       0   60   60    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   60   61    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   60   80    0      0.000 0.0 1   3.350 180.0 2   0.000 0.0 3
+torsion       0   60   81    0      0.000 0.0 1   6.000 180.0 2   0.000 0.0 3
+torsion       0   60   87    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      48   60   87   84      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      60   60   87   84      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   61   61    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
+torsion       0   61   62    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
+torsion       0   61   82    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+#torsion      0   51   72    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
+torsion       0   61   82   49      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
+torsion      83   61   82   16      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      88   61   82   16      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      88   61   82   20      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   61   83    0      0.000 0.0 1   4.800 180.0 2   0.000 0.0 3
+torsion      82   61   83   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      82   61   83   84      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   61   84    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
+torsion       0   61   88    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      82   61   88   84      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   80   84    0      0.000 0.0 1  13.050 180.0 2   0.000 0.0 3
+torsion       0   82   84    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      16   82   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      20   82   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      57   82   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      61   82   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion       0   82   87    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+#torsion      0   72   77    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion       0   83   84    0      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
+torsion       0   83   84   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
+torsion      49   83   84    0      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
+torsion      49   83   84   16      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
+torsion      49   83   84   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
+torsion      61   83   84   16      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      61   83   84   20      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      61   83   84   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   83   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      61   83   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      61   83   87    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      84   83   87    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion       0   84   84    0      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
+torsion       0   84   84   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
+torsion      16   84   84   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
+torsion      49   84   84   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
+torsion       0   84   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      16   84   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      20   84   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      57   84   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion       0   84   87    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   84   87   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      49   84   87   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   84   88   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      16   84   88   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
+torsion      16   84   88   61      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      20   84   88   61      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      49   84   88    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      49   84   88   61      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      48   86   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      48   86   86   56      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      48   86   87    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      48   86   88    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      48   86   88   61      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      56   86   88    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion       0   87   87   20      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion       0   87   87   57      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion       0   87   87   87      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      49   87   87   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       4   89   90   13      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       4   89   90   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion       4   89   90   48      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       4   89   90   91      0.000 0.0 1  20.000 180.0 2   0.000 0.0 3
+torsion      91   89   90   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      91   89   90   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      91   89   90   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      91   89   90   91      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       0   89   91    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4   89   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4   89   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      90   89   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      90   89   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   90   91    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   90   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   90   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   91   91    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   91   91   24      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      13   91   91   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      13   91   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      46   91   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      46   91   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      91   91   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0  109  109    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      13  109  109   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      13  109  109   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      13  109  109   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      13  109  109   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      13  109  109  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      46  109  109   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      46  109  109   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      46  109  109   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      46  109  109  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      48  109  109   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      48  109  109   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      48  109  109  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      50  109  109   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      50  109  109  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion     109  109  109  109      1.423 0.0 1   4.055 180.0 2   0.858 0.0 3
+
+
+    ################################################################
+    ##                                                            ##
+    ##  Additional Torsional Parameter Values Used with OPLS-AA   ##
+    ##                                                            ##
+    ##  The torsions listed below were added to official OPLS-AA  ##
+    ##  to complete the set needed for proteins; the values were  ##
+    ##  obtained by analogy from the closest OPLS-AA torsions;    ##
+    ##  most of the added values are for HIP or N-terminal AAs;   ##
+    ##                                                            ##
+    ################################################################
+
+
+torsion      24    3   13   53      1.816 0.0 1   1.222 180.0 2   1.581 0.0 3
+torsion      52    3   13   24      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
+torsion       3   13   13   53      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       3   13   13   83     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
+torsion       3   13   13   84     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
+torsion       3   13   13   85     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
+torsion       5   13   13   53      6.280 0.0 1  -1.467 180.0 2   2.030 0.0 3
+torsion      15   13   13   53      1.428 0.0 1   0.086 180.0 2   0.029 0.0 3
+torsion      16   13   13   53      1.428 0.0 1   0.086 180.0 2   0.029 0.0 3
+torsion      13   13   13   55      2.732 0.0 1  -0.229 180.0 2   0.485 0.0 3
+torsion      24   13   13   83      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
+torsion      53   13   13   83      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      24   13   13   84      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
+torsion      53   13   13   84      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      24   13   13   85      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
+torsion      46   13   13   85      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
+torsion      53   13   13   85      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       3   13   53   13      1.438 0.0 1  -0.124 180.0 2   0.264 0.0 3
+torsion       3   13   53   54      0.000 0.0 1   0.000 180.0 2   0.347 0.0 3
+torsion      13   13   53   54      0.000 0.0 1   0.000 180.0 2   0.347 0.0 3
+torsion      46   13   55   54      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      13   13   85    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      13   13   85   57      1.700 0.0 1  -0.600 180.0 2   0.000 0.0 3
+torsion      46   13   85    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      55   48   55   54      0.000 0.0 1   3.900 180.0 2   0.000 0.0 3
+torsion       0   48   81    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   57   85    0      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion       0   85   85    0      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
+
+
+    ################################################################
+    ##                                                            ##
+    ##  Additional Torsional Parameter Values Used with OPLS-AA   ##
+    ##                                                            ##
+    ##  The torsions listed below were added to official OPLS-AA  ##
+    ##  to complete the values needed for selected organics       ##
+    ##                                                            ##
+    ################################################################
+
+
+torsion      13   13   13   20      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
+torsion      13   13   13   47      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
+
+
+      ########################################
+      ##                                    ##
+      ##  Atomic Partial Charge Parameters  ##
+      ##                                    ##
+      ########################################
+
+
+charge        1              -0.2200
+charge        2               0.2200
+charge        3               0.5500
+charge        4              -0.5000
+charge        5              -0.5800
+charge        6               0.0800
+charge        7               0.4500
+charge        8               0.0000
+charge        9               0.0000
+charge       10               0.0000
+charge       11               0.0000
+charge       12               0.0000
+charge       13               0.0000
+charge       14               0.0000
+charge       15               0.0000
+charge       16               0.0000
+charge       17               0.0000
+charge       18               0.0000
+charge       19               0.0000
+charge       20              -0.7000
+charge       21               0.4350
+charge       22               0.2650
+charge       23               0.2650
+charge       24              -0.4700
+charge       25              -0.4500
+charge       26              -0.4700
+charge       27              -0.3000
+charge       28               0.2350
+charge       29               0.2700
+charge       30               0.1800
+charge       31               0.1800
+charge       32               0.2350
+charge       33               0.2350
+charge       34               0.3000
+charge       35               0.3000
+charge       36              -0.4300
+charge       37               0.2800
+charge       38               0.1500
+charge       39               0.2650
+charge       40               0.2650
+charge       41              -0.5000
+charge       42               0.2500
+charge       43               0.2500
+charge       44               0.5000
+charge       45              -0.2500
+charge       46               0.4200
+charge       47              -0.1400
+charge       48               0.2480
+charge       49              -0.0620
+charge       50               0.1390
+charge       51              -0.4590
+charge       52               0.1600
+charge       53              -0.5000
+charge       54              -0.5700
+charge       55               0.5000
+charge       56               0.2850
+charge       57               0.0000
+charge       58               0.0000
+charge       59               0.0000
+charge       60               0.0000
+charge       61               0.0000
+charge       62               0.0000
+charge       63              -0.8340
+charge       64               0.4170
+charge       65               0.0000
+charge       66               0.5200
+charge       67              -1.0400
+charge       68              -0.8220
+charge       69               0.4110
+charge       70               0.0000
+charge       71               0.5110
+charge       72              -1.0220
+charge       73               0.0000
+charge       74               0.2410
+charge       75              -0.2410
+charge       76              -0.8200
+charge       77               0.4100
+charge       78              -1.0200
+charge       79               0.3400
+charge       80              -0.1800
+charge       81              -0.1200
+charge       82              -0.0600
+charge       83              -0.2400
+charge       84               0.0000
+charge       85               0.0600
+charge       86               0.0000
+charge       87              -0.1150
+charge       88              -0.2300
+charge       89               0.1150
+charge       90              -0.1150
+charge       91               0.1150
+charge       92               0.0000
+charge       93              -0.0650
+charge       94              -0.0050
+charge       95              -0.1150
+charge       96              -0.6830
+charge       97               0.4180
+charge       98               0.0400
+charge       99               0.1450
+charge      100               0.2050
+charge      101               0.2650
+charge      102               0.1263
+charge      103               0.5323
+charge      104              -0.6351
+charge      105               0.4286
+charge      106              -0.2057
+charge      107               0.0825
+charge      108               0.1500
+charge      109              -0.5850
+charge      110               0.4350
+charge      111              -0.7000
+charge      112               0.4350
+charge      113              -0.7300
+charge      114               0.4650
+charge      115               0.1450
+charge      116               0.2050
+charge      117               0.2650
+charge      118               0.0600
+charge      119              -0.1700
+charge      120               0.0000
+charge      121              -0.2850
+charge      122              -0.4000
+charge      123               0.1100
+charge      124               0.1400
+charge      125               0.1700
+charge      126               0.2000
+charge      127               0.0300
+charge      128              -0.4000
+charge      129              -0.7000
+charge      130               0.4350
+charge      131               0.2000
+charge      132               0.1000
+charge      133               0.2650
+charge      134               0.1000
+charge      135               0.3000
+charge      136               0.1000
+charge      137               0.3650
+charge      138               0.1000
+charge      139               0.4000
+charge      140               0.4650
+charge      141               0.0850
+charge      142              -0.3350
+charge      143              -0.4700
+charge      144              -0.4350
+charge      145              -0.2175
+charge      146               0.1550
+charge      147               0.2350
+charge      148               0.0600
+charge      149               0.1200
+charge      150               0.1800
+charge      151               0.0375
+charge      152               0.0975
+charge      153               0.1575
+charge      154               0.2175
+charge      155               0.0375
+charge      156               0.0975
+charge      157               0.1575
+charge      158               0.2175
+charge      159               0.0000
+charge      160               0.2000
+charge      161               0.2600
+charge      162               0.3200
+charge      163              -0.0550
+charge      164              -0.3200
+charge      165               0.0800
+charge      166               0.1400
+charge      167               0.2000
+charge      168              -0.1200
+charge      169               0.0050
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+charge      902               0.0500
+charge      903              -0.1000
+charge      904               0.2000
+charge      905              -0.2500
+charge      906               0.0880
+
+
+      ########################################
+      ##                                    ##
+      ##  Biopolymer Atom Type Conversions  ##
+      ##                                    ##
+      ########################################
+
+
+biotype       1    N       "Glycine"                         180
+biotype       2    CA      "Glycine"                         165
+biotype       3    C       "Glycine"                         177
+biotype       4    HN      "Glycine"                         183
+biotype       5    O       "Glycine"                         178
+biotype       6    HA      "Glycine"                          85
+biotype       7    N       "Alanine"                         180
+biotype       8    CA      "Alanine"                         166
+biotype       9    C       "Alanine"                         177
+biotype      10    HN      "Alanine"                         183
+biotype      11    O       "Alanine"                         178
+biotype      12    HA      "Alanine"                          85
+biotype      13    CB      "Alanine"                          80
+biotype      14    HB      "Alanine"                          85
+biotype      15    N       "Valine"                          180
+biotype      16    CA      "Valine"                          166
+biotype      17    C       "Valine"                          177
+biotype      18    HN      "Valine"                          183
+biotype      19    O       "Valine"                          178
+biotype      20    HA      "Valine"                           85
+biotype      21    CB      "Valine"                           82
+biotype      22    HB      "Valine"                           85
+biotype      23    CG1     "Valine"                           80
+biotype      24    HG1     "Valine"                           85
+biotype      25    CG2     "Valine"                           80
+biotype      26    HG2     "Valine"                           85
+biotype      27    N       "Leucine"                         180
+biotype      28    CA      "Leucine"                         166
+biotype      29    C       "Leucine"                         177
+biotype      30    HN      "Leucine"                         183
+biotype      31    O       "Leucine"                         178
+biotype      32    HA      "Leucine"                          85
+biotype      33    CB      "Leucine"                          81
+biotype      34    HB      "Leucine"                          85
+biotype      35    CG      "Leucine"                          82
+biotype      36    HG      "Leucine"                          85
+biotype      37    CD1     "Leucine"                          80
+biotype      38    HD1     "Leucine"                          85
+biotype      39    CD2     "Leucine"                          80
+biotype      40    HD2     "Leucine"                          85
+biotype      41    N       "Isoleucine"                      180
+biotype      42    CA      "Isoleucine"                      166
+biotype      43    C       "Isoleucine"                      177
+biotype      44    HN      "Isoleucine"                      183
+biotype      45    O       "Isoleucine"                      178
+biotype      46    HA      "Isoleucine"                       85
+biotype      47    CB      "Isoleucine"                       82
+biotype      48    HB      "Isoleucine"                       85
+biotype      49    CG1     "Isoleucine"                       80
+biotype      50    HG1     "Isoleucine"                       85
+biotype      51    CG2     "Isoleucine"                       81
+biotype      52    HG2     "Isoleucine"                       85
+biotype      53    CD      "Isoleucine"                       80
+biotype      54    HD      "Isoleucine"                       85
+biotype      55    N       "Serine"                          180
+biotype      56    CA      "Serine"                          166
+biotype      57    C       "Serine"                          177
+biotype      58    HN      "Serine"                          183
+biotype      59    O       "Serine"                          178
+biotype      60    HA      "Serine"                           85
+biotype      61    CB      "Serine"                           99
+biotype      62    HB      "Serine"                           85
+biotype      63    OG      "Serine"                           96
+biotype      64    HG      "Serine"                           97
+biotype      65    N       "Threonine"                       180
+biotype      66    CA      "Threonine"                       166
+biotype      67    C       "Threonine"                       177
+biotype      68    HN      "Threonine"                       183
+biotype      69    O       "Threonine"                       178
+biotype      70    HA      "Threonine"                        85
+biotype      71    CB      "Threonine"                       100
+biotype      72    HB      "Threonine"                        85
+biotype      73    OG1     "Threonine"                        96
+biotype      74    HG1     "Threonine"                        97
+biotype      75    CG2     "Threonine"                        80
+biotype      76    HG2     "Threonine"                        85
+biotype      77    N       "Cysteine (SH)"                   180
+biotype      78    CA      "Cysteine (SH)"                   166
+biotype      79    C       "Cysteine (SH)"                   177
+biotype      80    HN      "Cysteine (SH)"                   183
+biotype      81    O       "Cysteine (SH)"                   178
+biotype      82    HA      "Cysteine (SH)"                    85
+biotype      83    CB      "Cysteine (SH)"                   148
+biotype      84    HB      "Cysteine (SH)"                    85
+biotype      85    SG      "Cysteine (SH)"                   142
+biotype      86    HG      "Cysteine (SH)"                   146
+biotype      87    N       "Cystine (SS)"                    180
+biotype      88    CA      "Cystine (SS)"                    166
+biotype      89    C       "Cystine (SS)"                    177
+biotype      90    HN      "Cystine (SS)"                    183
+biotype      91    O       "Cystine (SS)"                    178
+biotype      92    HA      "Cystine (SS)"                     85
+biotype      93    CB      "Cystine (SS)"                    156
+biotype      94    HB      "Cystine (SS)"                     85
+biotype      95    SG      "Cystine (SS)"                    145
+biotype      96    N       "Cysteine (S-)"                    -1
+biotype      97    CA      "Cysteine (S-)"                    -1
+biotype      98    C       "Cysteine (S-)"                    -1
+biotype      99    HN      "Cysteine (S-)"                    -1
+biotype     100    O       "Cysteine (S-)"                    -1
+biotype     101    HA      "Cysteine (S-)"                    -1
+biotype     102    CB      "Cysteine (S-)"                    -1
+biotype     103    HB      "Cysteine (S-)"                    -1
+biotype     104    SG      "Cysteine (S-)"                    -1
+biotype     105    N       "Proline"                         181
+biotype     106    CA      "Proline"                         188
+biotype     107    C       "Proline"                         177
+biotype     108    O       "Proline"                         178
+biotype     109    HA      "Proline"                          85
+biotype     110    CB      "Proline"                          81
+biotype     111    HB      "Proline"                          85
+biotype     112    CG      "Proline"                          81
+biotype     113    HG      "Proline"                          85
+biotype     114    CD      "Proline"                         187
+biotype     115    HD      "Proline"                          85
+biotype     116    N       "Phenylalanine"                   180
+biotype     117    CA      "Phenylalanine"                   166
+biotype     118    C       "Phenylalanine"                   177
+biotype     119    HN      "Phenylalanine"                   183
+biotype     120    O       "Phenylalanine"                   178
+biotype     121    HA      "Phenylalanine"                    85
+biotype     122    CB      "Phenylalanine"                    94
+biotype     123    HB      "Phenylalanine"                    85
+biotype     124    CG      "Phenylalanine"                    90
+biotype     125    CD      "Phenylalanine"                    90
+biotype     126    HD      "Phenylalanine"                    91
+biotype     127    CE      "Phenylalanine"                    90
+biotype     128    HE      "Phenylalanine"                    91
+biotype     129    CZ      "Phenylalanine"                    90
+biotype     130    HZ      "Phenylalanine"                    91
+biotype     131    N       "Tyrosine"                        180
+biotype     132    CA      "Tyrosine"                        166
+biotype     133    C       "Tyrosine"                        177
+biotype     134    HN      "Tyrosine"                        183
+biotype     135    O       "Tyrosine"                        178
+biotype     136    HA      "Tyrosine"                         85
+biotype     137    CB      "Tyrosine"                         94
+biotype     138    HB      "Tyrosine"                         85
+biotype     139    CG      "Tyrosine"                         90
+biotype     140    CD      "Tyrosine"                         90
+biotype     141    HD      "Tyrosine"                         91
+biotype     142    CE      "Tyrosine"                         90
+biotype     143    HE      "Tyrosine"                         91
+biotype     144    CZ      "Tyrosine"                        108
+biotype     145    OH      "Tyrosine"                        109
+biotype     146    HH      "Tyrosine"                        110
+biotype     147    N       "Tyrosine (O-)"                    -1
+biotype     148    CA      "Tyrosine (O-)"                    -1
+biotype     149    C       "Tyrosine (O-)"                    -1
+biotype     150    HN      "Tyrosine (O-)"                    -1
+biotype     151    O       "Tyrosine (O-)"                    -1
+biotype     152    HA      "Tyrosine (O-)"                    -1
+biotype     153    CB      "Tyrosine (O-)"                    -1
+biotype     154    HB      "Tyrosine (O-)"                    -1
+biotype     155    CG      "Tyrosine (O-)"                    -1
+biotype     156    CD      "Tyrosine (O-)"                    -1
+biotype     157    HD      "Tyrosine (O-)"                    -1
+biotype     158    CE      "Tyrosine (O-)"                    -1
+biotype     159    HE      "Tyrosine (O-)"                    -1
+biotype     160    CZ      "Tyrosine (O-)"                    -1
+biotype     161    OH      "Tyrosine (O-)"                    -1
+biotype     162    N       "Tryptophan"                      180
+biotype     163    CA      "Tryptophan"                      166
+biotype     164    C       "Tryptophan"                      177
+biotype     165    HN      "Tryptophan"                      183
+biotype     166    O       "Tryptophan"                      178
+biotype     167    HA      "Tryptophan"                       85
+biotype     168    CB      "Tryptophan"                       81
+biotype     169    HB      "Tryptophan"                       85
+biotype     170    CG      "Tryptophan"                      441
+biotype     171    CD1     "Tryptophan"                      455
+biotype     172    HD1     "Tryptophan"                       91
+biotype     173    CD2     "Tryptophan"                      442
+biotype     174    NE1     "Tryptophan"                      444
+biotype     175    HE1     "Tryptophan"                      445
+biotype     176    CE2     "Tryptophan"                      443
+biotype     177    CE3     "Tryptophan"                       90
+biotype     178    HE3     "Tryptophan"                       91
+biotype     179    CZ2     "Tryptophan"                       90
+biotype     180    HZ2     "Tryptophan"                       91
+biotype     181    CZ3     "Tryptophan"                       90
+biotype     182    HZ3     "Tryptophan"                       91
+biotype     183    CH2     "Tryptophan"                       90
+biotype     184    HH2     "Tryptophan"                       91
+biotype     185    N       "Histidine (+)"                   180
+biotype     186    CA      "Histidine (+)"                   166
+biotype     187    C       "Histidine (+)"                   177
+biotype     188    HN      "Histidine (+)"                   183
+biotype     189    O       "Histidine (+)"                   178
+biotype     190    HA      "Histidine (+)"                    85
+biotype     191    CB      "Histidine (+)"                   446
+biotype     192    HB      "Histidine (+)"                    85
+biotype     193    CG      "Histidine (+)"                   451
+biotype     194    ND1     "Histidine (+)"                   453
+biotype     195    HD1     "Histidine (+)"                   454
+biotype     196    CD2     "Histidine (+)"                   451
+biotype     197    HD2     "Histidine (+)"                    91
+biotype     198    CE1     "Histidine (+)"                   450
+biotype     199    HE1     "Histidine (+)"                    91
+biotype     200    NE2     "Histidine (+)"                   453
+biotype     201    HE2     "Histidine (+)"                   454
+biotype     202    N       "Histidine (HD)"                  180
+biotype     203    CA      "Histidine (HD)"                  166
+biotype     204    C       "Histidine (HD)"                  177
+biotype     205    HN      "Histidine (HD)"                  183
+biotype     206    O       "Histidine (HD)"                  178
+biotype     207    HA      "Histidine (HD)"                   85
+biotype     208    CB      "Histidine (HD)"                  446
+biotype     209    HB      "Histidine (HD)"                   85
+biotype     210    CG      "Histidine (HD)"                  449
+biotype     211    ND1     "Histidine (HD)"                  444
+biotype     212    HD1     "Histidine (HD)"                  445
+biotype     213    CD2     "Histidine (HD)"                  448
+biotype     214    HD2     "Histidine (HD)"                   91
+biotype     215    CE1     "Histidine (HD)"                  447
+biotype     216    HE1     "Histidine (HD)"                   91
+biotype     217    NE2     "Histidine (HD)"                  452
+biotype     218    N       "Histidine (HE)"                  180
+biotype     219    CA      "Histidine (HE)"                  166
+biotype     220    C       "Histidine (HE)"                  177
+biotype     221    HN      "Histidine (HE)"                  183
+biotype     222    O       "Histidine (HE)"                  178
+biotype     223    HA      "Histidine (HE)"                   85
+biotype     224    CB      "Histidine (HE)"                  446
+biotype     225    HB      "Histidine (HE)"                   85
+biotype     226    CG      "Histidine (HE)"                  448
+biotype     227    ND1     "Histidine (HE)"                  452
+biotype     228    CD2     "Histidine (HE)"                  449
+biotype     229    HD2     "Histidine (HE)"                   91
+biotype     230    CE1     "Histidine (HE)"                  447
+biotype     231    HE1     "Histidine (HE)"                   91
+biotype     232    NE2     "Histidine (HE)"                  444
+biotype     233    HE2     "Histidine (HE)"                  445
+biotype     234    N       "Aspartic Acid"                   180
+biotype     235    CA      "Aspartic Acid"                   166
+biotype     236    C       "Aspartic Acid"                   177
+biotype     237    HN      "Aspartic Acid"                   183
+biotype     238    O       "Aspartic Acid"                   178
+biotype     239    HA      "Aspartic Acid"                    85
+biotype     240    CB      "Aspartic Acid"                   216
+biotype     241    HB      "Aspartic Acid"                    85
+biotype     242    CG      "Aspartic Acid"                   213
+biotype     243    OD      "Aspartic Acid"                   214
+biotype     244    N       "Aspartic Acid (COOH)"             -1
+biotype     245    CA      "Aspartic Acid (COOH)"             -1
+biotype     246    C       "Aspartic Acid (COOH)"             -1
+biotype     247    HN      "Aspartic Acid (COOH)"             -1
+biotype     248    O       "Aspartic Acid (COOH)"             -1
+biotype     249    HA      "Aspartic Acid (COOH)"             -1
+biotype     250    CB      "Aspartic Acid (COOH)"             -1
+biotype     251    HB      "Aspartic Acid (COOH)"             -1
+biotype     252    CG      "Aspartic Acid (COOH)"             -1
+biotype     253    OD1     "Aspartic Acid (COOH)"             -1
+biotype     254    OD2     "Aspartic Acid (COOH)"             -1
+biotype     255    HD2     "Aspartic Acid (COOH)"             -1
+biotype     256    N       "Asparagine"                      180
+biotype     257    CA      "Asparagine"                      166
+biotype     258    C       "Asparagine"                      177
+biotype     259    HN      "Asparagine"                      183
+biotype     260    O       "Asparagine"                      178
+biotype     261    HA      "Asparagine"                       85
+biotype     262    CB      "Asparagine"                       81
+biotype     263    HB      "Asparagine"                       85
+biotype     264    CG      "Asparagine"                      177
+biotype     265    OD1     "Asparagine"                      178
+biotype     266    ND2     "Asparagine"                      179
+biotype     267    HD2     "Asparagine"                      182
+biotype     268    N       "Glutamic Acid"                   180
+biotype     269    CA      "Glutamic Acid"                   166
+biotype     270    C       "Glutamic Acid"                   177
+biotype     271    HN      "Glutamic Acid"                   183
+biotype     272    O       "Glutamic Acid"                   178
+biotype     273    HA      "Glutamic Acid"                    85
+biotype     274    CB      "Glutamic Acid"                    81
+biotype     275    HB      "Glutamic Acid"                    85
+biotype     276    CG      "Glutamic Acid"                   216
+biotype     277    HG      "Glutamic Acid"                    85
+biotype     278    CD      "Glutamic Acid"                   213
+biotype     279    OE      "Glutamic Acid"                   214
+biotype     280    N       "Glutamic Acid (COOH)"             -1
+biotype     281    CA      "Glutamic Acid (COOH)"             -1
+biotype     282    C       "Glutamic Acid (COOH)"             -1
+biotype     283    HN      "Glutamic Acid (COOH)"             -1
+biotype     284    O       "Glutamic Acid (COOH)"             -1
+biotype     285    HA      "Glutamic Acid (COOH)"             -1
+biotype     286    CB      "Glutamic Acid (COOH)"             -1
+biotype     287    HB      "Glutamic Acid (COOH)"             -1
+biotype     288    CG      "Glutamic Acid (COOH)"             -1
+biotype     289    HG      "Glutamic Acid (COOH)"             -1
+biotype     290    CD      "Glutamic Acid (COOH)"             -1
+biotype     291    OE1     "Glutamic Acid (COOH)"             -1
+biotype     292    OE2     "Glutamic Acid (COOH)"             -1
+biotype     293    HE2     "Glutamic Acid (COOH)"             -1
+biotype     294    N       "Glutamine"                       180
+biotype     295    CA      "Glutamine"                       166
+biotype     296    C       "Glutamine"                       177
+biotype     297    HN      "Glutamine"                       183
+biotype     298    O       "Glutamine"                       178
+biotype     299    HA      "Glutamine"                        85
+biotype     300    CB      "Glutamine"                        81
+biotype     301    HB      "Glutamine"                        85
+biotype     302    CG      "Glutamine"                        81
+biotype     303    HG      "Glutamine"                        85
+biotype     304    CD      "Glutamine"                       177
+biotype     305    OE1     "Glutamine"                       178
+biotype     306    NE2     "Glutamine"                       179
+biotype     307    HE2     "Glutamine"                       182
+biotype     308    N       "Methionine"                      180
+biotype     309    CA      "Methionine"                      166
+biotype     310    C       "Methionine"                      177
+biotype     311    HN      "Methionine"                      183
+biotype     312    O       "Methionine"                      178
+biotype     313    HA      "Methionine"                       85
+biotype     314    CB      "Methionine"                       81
+biotype     315    HB      "Methionine"                       85
+biotype     316    CG      "Methionine"                      152
+biotype     317    HG      "Methionine"                       85
+biotype     318    SD      "Methionine"                      144
+biotype     319    CE      "Methionine"                      151
+biotype     320    HE      "Methionine"                       85
+biotype     321    N       "Lysine"                          180
+biotype     322    CA      "Lysine"                          166
+biotype     323    C       "Lysine"                          177
+biotype     324    HN      "Lysine"                          183
+biotype     325    O       "Lysine"                          178
+biotype     326    HA      "Lysine"                           85
+biotype     327    CB      "Lysine"                           81
+biotype     328    HB      "Lysine"                           85
+biotype     329    CG      "Lysine"                           81
+biotype     330    HG      "Lysine"                           85
+biotype     331    CD      "Lysine"                           81
+biotype     332    HD      "Lysine"                           85
+biotype     333    CE      "Lysine"                          235
+biotype     334    HE      "Lysine"                           85
+biotype     335    NZ      "Lysine"                          230
+biotype     336    HZ      "Lysine"                          233
+biotype     337    N       "Lysine (NH2)"                     -1
+biotype     338    CA      "Lysine (NH2)"                     -1
+biotype     339    C       "Lysine (NH2)"                     -1
+biotype     340    HN      "Lysine (NH2)"                     -1
+biotype     341    O       "Lysine (NH2)"                     -1
+biotype     342    HA      "Lysine (NH2)"                     -1
+biotype     343    CB      "Lysine (NH2)"                     -1
+biotype     344    HB      "Lysine (NH2)"                     -1
+biotype     345    CG      "Lysine (NH2)"                     -1
+biotype     346    HG      "Lysine (NH2)"                     -1
+biotype     347    CD      "Lysine (NH2)"                     -1
+biotype     348    HD      "Lysine (NH2)"                     -1
+biotype     349    CE      "Lysine (NH2)"                     -1
+biotype     350    HE      "Lysine (NH2)"                     -1
+biotype     351    NZ      "Lysine (NH2)"                     -1
+biotype     352    HZ      "Lysine (NH2)"                     -1
+biotype     353    N       "Arginine"                        180
+biotype     354    CA      "Arginine"                        166
+biotype     355    C       "Arginine"                        177
+biotype     356    HN      "Arginine"                        183
+biotype     357    O       "Arginine"                        178
+biotype     358    HA      "Arginine"                         85
+biotype     359    CB      "Arginine"                         81
+biotype     360    HB      "Arginine"                         85
+biotype     361    CG      "Arginine"                        251
+biotype     362    HG      "Arginine"                         85
+biotype     363    CD      "Arginine"                        250
+biotype     364    HD      "Arginine"                         85
+biotype     365    NE      "Arginine"                        246
+biotype     366    HE      "Arginine"                        247
+biotype     367    CZ      "Arginine"                        245
+biotype     368    NH      "Arginine"                        243
+biotype     369    HH      "Arginine"                        244
+biotype     370    N       "Ornithine"                       180
+biotype     371    CA      "Ornithine"                       166
+biotype     372    C       "Ornithine"                       177
+biotype     373    HN      "Ornithine"                       183
+biotype     374    O       "Ornithine"                       178
+biotype     375    HA      "Ornithine"                        85
+biotype     376    CB      "Ornithine"                        81
+biotype     377    HB      "Ornithine"                        85
+biotype     378    CG      "Ornithine"                        81
+biotype     379    HG      "Ornithine"                        85
+biotype     380    CD      "Ornithine"                       235
+biotype     381    HD      "Ornithine"                        85
+biotype     382    NE      "Ornithine"                       230
+biotype     383    HE      "Ornithine"                       233
+biotype     384    N       "MethylAlanine (AIB)"             180
+biotype     385    CA      "MethylAlanine (AIB)"             167
+biotype     386    C       "MethylAlanine (AIB)"             177
+biotype     387    HN      "MethylAlanine (AIB)"             183
+biotype     388    O       "MethylAlanine (AIB)"             178
+biotype     389    CB      "MethylAlanine (AIB)"              80
+biotype     390    HB      "MethylAlanine (AIB)"              85
+biotype     391    N       "Pyroglutamic Acid"               180
+biotype     392    CA      "Pyroglutamic Acid"               166
+biotype     393    C       "Pyroglutamic Acid"               177
+biotype     394    HN      "Pyroglutamic Acid"               183
+biotype     395    O       "Pyroglutamic Acid"               178
+biotype     396    HA      "Pyroglutamic Acid"                85
+biotype     397    CB      "Pyroglutamic Acid"                81
+biotype     398    HB      "Pyroglutamic Acid"                85
+biotype     399    CG      "Pyroglutamic Acid"               216
+biotype     400    HG      "Pyroglutamic Acid"                85
+biotype     401    CD      "Pyroglutamic Acid"               177
+biotype     402    OE      "Pyroglutamic Acid"               178
+biotype     403    N       "N-Terminal GLY"                  230
+biotype     404    CA      "N-Terminal GLY"                  235
+biotype     405    C       "N-Terminal GLY"                  177
+biotype     406    HN      "N-Terminal GLY"                  233
+biotype     407    O       "N-Terminal GLY"                  178
+biotype     408    HA      "N-Terminal GLY"                   85
+biotype     409    N       "N-Terminal ALA"                  230
+biotype     410    CA      "N-Terminal ALA"                  236
+biotype     411    C       "N-Terminal ALA"                  177
+biotype     412    HN      "N-Terminal ALA"                  233
+biotype     413    O       "N-Terminal ALA"                  178
+biotype     414    HA      "N-Terminal ALA"                   85
+biotype     415    N       "N-Terminal VAL"                  230
+biotype     416    CA      "N-Terminal VAL"                  236
+biotype     417    C       "N-Terminal VAL"                  177
+biotype     418    HN      "N-Terminal VAL"                  233
+biotype     419    O       "N-Terminal VAL"                  178
+biotype     420    HA      "N-Terminal VAL"                   85
+biotype     421    N       "N-Terminal LEU"                  230
+biotype     422    CA      "N-Terminal LEU"                  236
+biotype     423    C       "N-Terminal LEU"                  177
+biotype     424    HN      "N-Terminal LEU"                  233
+biotype     425    O       "N-Terminal LEU"                  178
+biotype     426    HA      "N-Terminal LEU"                   85
+biotype     427    N       "N-Terminal ILE"                  230
+biotype     428    CA      "N-Terminal ILE"                  236
+biotype     429    C       "N-Terminal ILE"                  177
+biotype     430    HN      "N-Terminal ILE"                  233
+biotype     431    O       "N-Terminal ILE"                  178
+biotype     432    HA      "N-Terminal ILE"                   85
+biotype     433    N       "N-Terminal SER"                  230
+biotype     434    CA      "N-Terminal SER"                  236
+biotype     435    C       "N-Terminal SER"                  177
+biotype     436    HN      "N-Terminal SER"                  233
+biotype     437    O       "N-Terminal SER"                  178
+biotype     438    HA      "N-Terminal SER"                   85
+biotype     439    N       "N-Terminal THR"                  230
+biotype     440    CA      "N-Terminal THR"                  236
+biotype     441    C       "N-Terminal THR"                  177
+biotype     442    HN      "N-Terminal THR"                  233
+biotype     443    O       "N-Terminal THR"                  178
+biotype     444    HA      "N-Terminal THR"                   85
+biotype     445    N       "N-Terminal CYS (SH)"             230
+biotype     446    CA      "N-Terminal CYS (SH)"             236
+biotype     447    C       "N-Terminal CYS (SH)"             177
+biotype     448    HN      "N-Terminal CYS (SH)"             233
+biotype     449    O       "N-Terminal CYS (SH)"             178
+biotype     450    HA      "N-Terminal CYS (SH)"              85
+biotype     451    N       "N-Terminal CYX (SS)"             230
+biotype     452    CA      "N-Terminal CYX (SS)"             236
+biotype     453    C       "N-Terminal CYX (SS)"             177
+biotype     454    HN      "N-Terminal CYX (SS)"             233
+biotype     455    O       "N-Terminal CYX (SS)"             178
+biotype     456    HA      "N-Terminal CYX (SS)"              85
+biotype     457    N       "N-Terminal CYD (S-)"              -1
+biotype     458    CA      "N-Terminal CYD (S-)"              -1
+biotype     459    C       "N-Terminal CYD (S-)"              -1
+biotype     460    HN      "N-Terminal CYD (S-)"              -1
+biotype     461    O       "N-Terminal CYD (S-)"              -1
+biotype     462    HA      "N-Terminal CYD (S-)"              -1
+biotype     463    N       "N-Terminal PRO"                  252
+biotype     464    CA      "N-Terminal PRO"                  238
+biotype     465    C       "N-Terminal PRO"                  177
+biotype     466    HN      "N-Terminal PRO"                  253
+biotype     467    O       "N-Terminal PRO"                  178
+biotype     468    HA      "N-Terminal PRO"                   85
+biotype     469    CD      "N-Terminal PRO"                  239
+biotype     470    HD      "N-Terminal PRO"                   85
+biotype     471    N       "N-Terminal PHE"                  230
+biotype     472    CA      "N-Terminal PHE"                  236
+biotype     473    C       "N-Terminal PHE"                  177
+biotype     474    HN      "N-Terminal PHE"                  233
+biotype     475    O       "N-Terminal PHE"                  178
+biotype     476    HA      "N-Terminal PHE"                   85
+biotype     477    N       "N-Terminal TYR"                  230
+biotype     478    CA      "N-Terminal TYR"                  236
+biotype     479    C       "N-Terminal TYR"                  177
+biotype     480    HN      "N-Terminal TYR"                  233
+biotype     481    O       "N-Terminal TYR"                  178
+biotype     482    HA      "N-Terminal TYR"                   85
+biotype     483    N       "N-Terminal TYD (O-)"              -1
+biotype     484    CA      "N-Terminal TYD (O-)"              -1
+biotype     485    C       "N-Terminal TYD (O-)"              -1
+biotype     486    HN      "N-Terminal TYD (O-)"              -1
+biotype     487    O       "N-Terminal TYD (O-)"              -1
+biotype     488    HA      "N-Terminal TYD (O-)"              -1
+biotype     489    N       "N-Terminal TRP"                  230
+biotype     490    CA      "N-Terminal TRP"                  236
+biotype     491    C       "N-Terminal TRP"                  177
+biotype     492    HN      "N-Terminal TRP"                  233
+biotype     493    O       "N-Terminal TRP"                  178
+biotype     494    HA      "N-Terminal TRP"                   85
+biotype     495    N       "N-Terminal HIS (+)"              230
+biotype     496    CA      "N-Terminal HIS (+)"              236
+biotype     497    C       "N-Terminal HIS (+)"              177
+biotype     498    HN      "N-Terminal HIS (+)"              233
+biotype     499    O       "N-Terminal HIS (+)"              178
+biotype     500    HA      "N-Terminal HIS (+)"               85
+biotype     501    N       "N-Terminal HIS (HD)"             230
+biotype     502    CA      "N-Terminal HIS (HD)"             236
+biotype     503    C       "N-Terminal HIS (HD)"             177
+biotype     504    HN      "N-Terminal HIS (HD)"             233
+biotype     505    O       "N-Terminal HIS (HD)"             178
+biotype     506    HA      "N-Terminal HIS (HD)"              85
+biotype     507    N       "N-Terminal HIS (HE)"             230
+biotype     508    CA      "N-Terminal HIS (HE)"             236
+biotype     509    C       "N-Terminal HIS (HE)"             177
+biotype     510    HN      "N-Terminal HIS (HE)"             233
+biotype     511    O       "N-Terminal HIS (HE)"             178
+biotype     512    HA      "N-Terminal HIS (HE)"              85
+biotype     513    N       "N-Terminal ASP"                  230
+biotype     514    CA      "N-Terminal ASP"                  236
+biotype     515    C       "N-Terminal ASP"                  177
+biotype     516    HN      "N-Terminal ASP"                  233
+biotype     517    O       "N-Terminal ASP"                  178
+biotype     518    HA      "N-Terminal ASP"                   85
+biotype     519    N       "N-Terminal ASH (COOH)"            -1
+biotype     520    CA      "N-Terminal ASH (COOH)"            -1
+biotype     521    C       "N-Terminal ASH (COOH)"            -1
+biotype     522    HN      "N-Terminal ASH (COOH)"            -1
+biotype     523    O       "N-Terminal ASH (COOH)"            -1
+biotype     524    HA      "N-Terminal ASH (COOH)"            -1
+biotype     525    N       "N-Terminal ASN"                  230
+biotype     526    CA      "N-Terminal ASN"                  236
+biotype     527    C       "N-Terminal ASN"                  177
+biotype     528    HN      "N-Terminal ASN"                  233
+biotype     529    O       "N-Terminal ASN"                  178
+biotype     530    HA      "N-Terminal ASN"                   85
+biotype     531    N       "N-Terminal GLU"                  230
+biotype     532    CA      "N-Terminal GLU"                  236
+biotype     533    C       "N-Terminal GLU"                  177
+biotype     534    HN      "N-Terminal GLU"                  233
+biotype     535    O       "N-Terminal GLU"                  178
+biotype     536    HA      "N-Terminal GLU"                   85
+biotype     537    N       "N-Terminal GLH (COOH)"            -1
+biotype     538    CA      "N-Terminal GLH (COOH)"            -1
+biotype     539    C       "N-Terminal GLH (COOH)"            -1
+biotype     540    HN      "N-Terminal GLH (COOH)"            -1
+biotype     541    O       "N-Terminal GLH (COOH)"            -1
+biotype     542    HA      "N-Terminal GLH (COOH)"            -1
+biotype     543    N       "N-Terminal GLN"                  230
+biotype     544    CA      "N-Terminal GLN"                  236
+biotype     545    C       "N-Terminal GLN"                  177
+biotype     546    HN      "N-Terminal GLN"                  233
+biotype     547    O       "N-Terminal GLN"                  178
+biotype     548    HA      "N-Terminal GLN"                   85
+biotype     549    N       "N-Terminal MET"                  230
+biotype     550    CA      "N-Terminal MET"                  236
+biotype     551    C       "N-Terminal MET"                  177
+biotype     552    HN      "N-Terminal MET"                  233
+biotype     553    O       "N-Terminal MET"                  178
+biotype     554    HA      "N-Terminal MET"                   85
+biotype     555    N       "N-Terminal LYS"                  230
+biotype     556    CA      "N-Terminal LYS"                  236
+biotype     557    C       "N-Terminal LYS"                  177
+biotype     558    HN      "N-Terminal LYS"                  233
+biotype     559    O       "N-Terminal LYS"                  178
+biotype     560    HA      "N-Terminal LYS"                   85
+biotype     561    N       "N-Terminal LYD (NH2)"             -1
+biotype     562    CA      "N-Terminal LYD (NH2)"             -1
+biotype     563    C       "N-Terminal LYD (NH2)"             -1
+biotype     564    HN      "N-Terminal LYD (NH2)"             -1
+biotype     565    O       "N-Terminal LYD (NH2)"             -1
+biotype     566    HA      "N-Terminal LYD (NH2)"             -1
+biotype     567    N       "N-Terminal ARG"                  230
+biotype     568    CA      "N-Terminal ARG"                  236
+biotype     569    C       "N-Terminal ARG"                  177
+biotype     570    HN      "N-Terminal ARG"                  233
+biotype     571    O       "N-Terminal ARG"                  178
+biotype     572    HA      "N-Terminal ARG"                   85
+biotype     573    N       "N-Terminal ORN"                  230
+biotype     574    CA      "N-Terminal ORN"                  236
+biotype     575    C       "N-Terminal ORN"                  177
+biotype     576    HN      "N-Terminal ORN"                  233
+biotype     577    O       "N-Terminal ORN"                  178
+biotype     578    HA      "N-Terminal ORN"                   85
+biotype     579    N       "N-Terminal AIB"                  230
+biotype     580    CA      "N-Terminal AIB"                  237
+biotype     581    C       "N-Terminal AIB"                  177
+biotype     582    HN      "N-Terminal AIB"                  233
+biotype     583    O       "N-Terminal AIB"                  178
+biotype     584    N       "C-Terminal GLY"                  180
+biotype     585    CA      "C-Terminal GLY"                  226
+biotype     586    C       "C-Terminal GLY"                  213
+biotype     587    HN      "C-Terminal GLY"                  183
+biotype     588    OXT     "C-Terminal GLY"                  214
+biotype     589    HA      "C-Terminal GLY"                   85
+biotype     590    N       "C-Terminal ALA"                  180
+biotype     591    CA      "C-Terminal ALA"                  225
+biotype     592    C       "C-Terminal ALA"                  213
+biotype     593    HN      "C-Terminal ALA"                  183
+biotype     594    OXT     "C-Terminal ALA"                  214
+biotype     595    HA      "C-Terminal ALA"                   85
+biotype     596    N       "C-Terminal VAL"                  180
+biotype     597    CA      "C-Terminal VAL"                  225
+biotype     598    C       "C-Terminal VAL"                  213
+biotype     599    HN      "C-Terminal VAL"                  183
+biotype     600    OXT     "C-Terminal VAL"                  214
+biotype     601    HA      "C-Terminal VAL"                   85
+biotype     602    N       "C-Terminal LEU"                  180
+biotype     603    CA      "C-Terminal LEU"                  225
+biotype     604    C       "C-Terminal LEU"                  213
+biotype     605    HN      "C-Terminal LEU"                  183
+biotype     606    OXT     "C-Terminal LEU"                  214
+biotype     607    HA      "C-Terminal LEU"                   85
+biotype     608    N       "C-Terminal ILE"                  180
+biotype     609    CA      "C-Terminal ILE"                  225
+biotype     610    C       "C-Terminal ILE"                  213
+biotype     611    HN      "C-Terminal ILE"                  183
+biotype     612    OXT     "C-Terminal ILE"                  214
+biotype     613    HA      "C-Terminal ILE"                   85
+biotype     614    N       "C-Terminal SER"                  180
+biotype     615    CA      "C-Terminal SER"                  225
+biotype     616    C       "C-Terminal SER"                  213
+biotype     617    HN      "C-Terminal SER"                  183
+biotype     618    OXT     "C-Terminal SER"                  214
+biotype     619    HA      "C-Terminal SER"                   85
+biotype     620    N       "C-Terminal THR"                  180
+biotype     621    CA      "C-Terminal THR"                  225
+biotype     622    C       "C-Terminal THR"                  213
+biotype     623    HN      "C-Terminal THR"                  183
+biotype     624    OXT     "C-Terminal THR"                  214
+biotype     625    HA      "C-Terminal THR"                   85
+biotype     626    N       "C-Terminal CYS (SH)"             180
+biotype     627    CA      "C-Terminal CYS (SH)"             225
+biotype     628    C       "C-Terminal CYS (SH)"             213
+biotype     629    HN      "C-Terminal CYS (SH)"             183
+biotype     630    OXT     "C-Terminal CYS (SH)"             214
+biotype     631    HA      "C-Terminal CYS (SH)"              85
+biotype     632    N       "C-Terminal CYX (SS)"             180
+biotype     633    CA      "C-Terminal CYX (SS)"             225
+biotype     634    C       "C-Terminal CYX (SS)"             213
+biotype     635    HN      "C-Terminal CYX (SS)"             183
+biotype     636    OXT     "C-Terminal CYX (SS)"             214
+biotype     637    HA      "C-Terminal CYX (SS)"              85
+biotype     638    N       "C-Terminal CYD (S-)"              -1
+biotype     639    CA      "C-Terminal CYD (S-)"              -1
+biotype     640    C       "C-Terminal CYD (S-)"              -1
+biotype     641    HN      "C-Terminal CYD (S-)"              -1
+biotype     642    OXT     "C-Terminal CYD (S-)"              -1
+biotype     643    HA      "C-Terminal CYD (S-)"              -1
+biotype     644    N       "C-Terminal PRO"                  181
+biotype     645    CA      "C-Terminal PRO"                  228
+biotype     646    C       "C-Terminal PRO"                  213
+biotype     647    OXT     "C-Terminal PRO"                  214
+biotype     648    HA      "C-Terminal PRO"                   85
+biotype     649    N       "C-Terminal PHE"                  180
+biotype     650    CA      "C-Terminal PHE"                  225
+biotype     651    C       "C-Terminal PHE"                  213
+biotype     652    HN      "C-Terminal PHE"                  183
+biotype     653    OXT     "C-Terminal PHE"                  214
+biotype     654    HA      "C-Terminal PHE"                   85
+biotype     655    N       "C-Terminal TYR"                  180
+biotype     656    CA      "C-Terminal TYR"                  225
+biotype     657    C       "C-Terminal TYR"                  213
+biotype     658    HN      "C-Terminal TYR"                  183
+biotype     659    OXT     "C-Terminal TYR"                  214
+biotype     660    HA      "C-Terminal TYR"                   85
+biotype     661    N       "C-Terminal TYD (O-)"              -1
+biotype     662    CA      "C-Terminal TYD (O-)"              -1
+biotype     663    C       "C-Terminal TYD (O-)"              -1
+biotype     664    HN      "C-Terminal TYD (O-)"              -1
+biotype     665    OXT     "C-Terminal TYD (O-)"              -1
+biotype     666    HA      "C-Terminal TYD (O-)"              -1
+biotype     667    N       "C-Terminal TRP"                  180
+biotype     668    CA      "C-Terminal TRP"                  225
+biotype     669    C       "C-Terminal TRP"                  213
+biotype     670    HN      "C-Terminal TRP"                  183
+biotype     671    OXT     "C-Terminal TRP"                  214
+biotype     672    HA      "C-Terminal TRP"                   85
+biotype     673    N       "C-Terminal HIS (+)"              180
+biotype     674    CA      "C-Terminal HIS (+)"              225
+biotype     675    C       "C-Terminal HIS (+)"              213
+biotype     676    HN      "C-Terminal HIS (+)"              183
+biotype     677    OXT     "C-Terminal HIS (+)"              214
+biotype     678    HA      "C-Terminal HIS (+)"               85
+biotype     679    N       "C-Terminal HIS (HD)"             180
+biotype     680    CA      "C-Terminal HIS (HD)"             225
+biotype     681    C       "C-Terminal HIS (HD)"             213
+biotype     682    HN      "C-Terminal HIS (HD)"             183
+biotype     683    OXT     "C-Terminal HIS (HD)"             214
+biotype     684    HA      "C-Terminal HIS (HD)"              85
+biotype     685    N       "C-Terminal HIS (HE)"             180
+biotype     686    CA      "C-Terminal HIS (HE)"             225
+biotype     687    C       "C-Terminal HIS (HE)"             213
+biotype     688    HN      "C-Terminal HIS (HE)"             183
+biotype     689    OXT     "C-Terminal HIS (HE)"             214
+biotype     690    HA      "C-Terminal HIS (HE)"              85
+biotype     691    N       "C-Terminal ASP"                  180
+biotype     692    CA      "C-Terminal ASP"                  225
+biotype     693    C       "C-Terminal ASP"                  213
+biotype     694    HN      "C-Terminal ASP"                  183
+biotype     695    OXT     "C-Terminal ASP"                  214
+biotype     696    HA      "C-Terminal ASP"                   85
+biotype     697    N       "C-Terminal ASH (COOH)"            -1
+biotype     698    CA      "C-Terminal ASH (COOH)"            -1
+biotype     699    C       "C-Terminal ASH (COOH)"            -1
+biotype     700    HN      "C-Terminal ASH (COOH)"            -1
+biotype     701    OXT     "C-Terminal ASH (COOH)"            -1
+biotype     702    HA      "C-Terminal ASH (COOH)"            -1
+biotype     703    N       "C-Terminal ASN"                  180
+biotype     704    CA      "C-Terminal ASN"                  225
+biotype     705    C       "C-Terminal ASN"                  213
+biotype     706    HN      "C-Terminal ASN"                  183
+biotype     707    OXT     "C-Terminal ASN"                  214
+biotype     708    HA      "C-Terminal ASN"                   85
+biotype     709    N       "C-Terminal GLU"                  180
+biotype     710    CA      "C-Terminal GLU"                  225
+biotype     711    C       "C-Terminal GLU"                  213
+biotype     712    HN      "C-Terminal GLU"                  183
+biotype     713    OXT     "C-Terminal GLU"                  214
+biotype     714    HA      "C-Terminal GLU"                   85
+biotype     715    N       "C-Terminal GLH (COOH)"            -1
+biotype     716    CA      "C-Terminal GLH (COOH)"            -1
+biotype     717    C       "C-Terminal GLH (COOH)"            -1
+biotype     718    HN      "C-Terminal GLH (COOH)"            -1
+biotype     719    OXT     "C-Terminal GLH (COOH)"            -1
+biotype     720    HA      "C-Terminal GLH (COOH)"            -1
+biotype     721    N       "C-Terminal GLN"                  180
+biotype     722    CA      "C-Terminal GLN"                  225
+biotype     723    C       "C-Terminal GLN"                  213
+biotype     724    HN      "C-Terminal GLN"                  183
+biotype     725    OXT     "C-Terminal GLN"                  214
+biotype     726    HA      "C-Terminal GLN"                   85
+biotype     727    N       "C-Terminal MET"                  180
+biotype     728    CA      "C-Terminal MET"                  225
+biotype     729    C       "C-Terminal MET"                  213
+biotype     730    HN      "C-Terminal MET"                  183
+biotype     731    OXT     "C-Terminal MET"                  214
+biotype     732    HA      "C-Terminal MET"                   85
+biotype     733    N       "C-Terminal LYS"                  180
+biotype     734    CA      "C-Terminal LYS"                  225
+biotype     735    C       "C-Terminal LYS"                  213
+biotype     736    HN      "C-Terminal LYS"                  183
+biotype     737    OXT     "C-Terminal LYS"                  214
+biotype     738    HA      "C-Terminal LYS"                   85
+biotype     739    N       "C-Terminal LYD (NH2)"             -1
+biotype     740    CA      "C-Terminal LYD (NH2)"             -1
+biotype     741    C       "C-Terminal LYD (NH2)"             -1
+biotype     742    HN      "C-Terminal LYD (NH2)"             -1
+biotype     743    OXT     "C-Terminal LYD (NH2)"             -1
+biotype     744    HA      "C-Terminal LYD (NH2)"             -1
+biotype     745    N       "C-Terminal ARG"                  180
+biotype     746    CA      "C-Terminal ARG"                  225
+biotype     747    C       "C-Terminal ARG"                  213
+biotype     748    HN      "C-Terminal ARG"                  183
+biotype     749    OXT     "C-Terminal ARG"                  214
+biotype     750    HA      "C-Terminal ARG"                   85
+biotype     751    N       "C-Terminal ORN"                  180
+biotype     752    CA      "C-Terminal ORN"                  225
+biotype     753    C       "C-Terminal ORN"                  213
+biotype     754    HN      "C-Terminal ORN"                  183
+biotype     755    OXT     "C-Terminal ORN"                  214
+biotype     756    HA      "C-Terminal ORN"                   85
+biotype     757    N       "C-Terminal AIB"                  180
+biotype     758    CA      "C-Terminal AIB"                  227
+biotype     759    C       "C-Terminal AIB"                  213
+biotype     760    HN      "C-Terminal AIB"                  183
+biotype     761    OXT     "C-Terminal AIB"                  214
+biotype     762    N       "Deprotonated N-Terminus"          -1
+biotype     763    H       "Deprotonated N-Terminus"          -1
+biotype     764    C       "Formyl N-Terminus"               177
+biotype     765    H       "Formyl N-Terminus"               221
+biotype     766    O       "Formyl N-Terminus"               178
+biotype     767    CH3     "Acetyl N-Terminus"                80
+biotype     768    H       "Acetyl N-Terminus"                85
+biotype     769    C       "Acetyl N-Terminus"               177
+biotype     770    O       "Acetyl N-Terminus"               178
+biotype     771    C       "Protonated C-Terminus"            -1
+biotype     772    O       "Protonated C-Terminus"            -1
+biotype     773    OH      "Protonated C-Terminus"            -1
+biotype     774    HO      "Protonated C-Terminus"            -1
+biotype     775    N       "Amide C-Terminus"                179
+biotype     776    HN      "Amide C-Terminus"                182
+biotype     777    N       "N-MeAmide C-Terminus"            180
+biotype     778    HN      "N-MeAmide C-Terminus"            183
+biotype     779    CH3     "N-MeAmide C-Terminus"            184
+biotype     780    H       "N-MeAmide C-Terminus"             85
+biotype    2001    O       "Water"                            63
+biotype    2002    H       "Water"                            64
+biotype    2003    NA      "Sodium Ion"                       -1
+biotype    2004    K       "Potassium Ion"                    -1
+biotype    2005    MG      "Magnesium Ion"                    -1
+biotype    2006    CA      "Calcium Ion"                      -1
+biotype    2007    CL      "Chloride Ion"                     -1
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/system.lt
new file mode 100644
index 0000000000..1a7cc09677
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/system.lt
@@ -0,0 +1,29 @@
+import "ethylene.lt"  # <- defines the "Ethylene" molecule type.
+import "benzene.lt"  # <- defines the "Benzene" molecule type.
+
+
+# Periodic boundary conditions:
+write_once("Data Boundary") {
+   0.0  80.00  xlo xhi
+   0.0  80.00  ylo yhi
+   0.0  80.00  zlo zhi
+}
+
+# Create 1000 ethylenes and 500 benzenes
+
+ethylenes = new Ethylene[10].move(8.0, 0, 0)
+                        [10].move(0, 8.0, 0)
+                        [10].move(0, 0, 8.0)
+
+benzenes  = new Benzene[10].move(8.0, 0, 0)
+                       [10].move(0, 8.0, 0)
+                       [5].move(0, 0, 16.0)
+
+# Now shift the positions of all of the benzene molecules, 
+# to reduce the chance that they overlap with the ethylene molecules.
+
+benzenes[*][*][*].move(4.0, 4.0, 4.0)
+
+
+# Note: There is also an example which shows how to generate the coordinates
+# using PACKMOL. (That allows us to omit the coordinates and .move() commands.)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/run.in.npt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/run.in.npt
new file mode 100644
index 0000000000..527599ba88
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/run.in.npt
@@ -0,0 +1,58 @@
+# PREREQUISITES:
+#
+#     You must use moltemplate.sh to create 3 files:
+#        system.data  system.in.init  system.in.settings
+#     (Follow the instructions in README_setup.sh, 
+#      or run the file as a script using ./README_setup.sh)
+
+# ------------------------------- Initialization Section --------------------
+
+include         "system.in.init"
+
+# ------------------------------- Atom Definition Section -------------------
+
+read_data       "system.data"
+
+# OPLSAA atom charges are stored in a separate file.
+# Load that file now:
+
+include         "system.in.charges"
+
+# ------------------------------- Settings Section --------------------------
+
+include         "system.in.settings"
+
+# ------------------------------- Run Section -------------------------------
+
+
+# -- minimization protocol --
+
+minimize 1.0e-4 1.0e-6 100000 400000
+
+# -- simulation protocol --
+
+timestep        1.0
+
+print "---------------------------------------------------------------------------"
+print "First, use Langevin dynamics to randomize the initial shape of the molecules"
+print "(This is not really necessary, but it seems to speed up equilibration.)"
+print "---------------------------------------------------------------------------"
+
+fix fxlan all langevin  300.0 300.0  120  123456  # temp: 300 K
+fix fxnph all nph  iso 50.0 50.0 1000.0   # pressure: 50 barr
+run 2000
+unfix fxlan
+unfix fxnph
+
+print "---------------------------------------------------------------------------"
+print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---"
+print "---------------------------------------------------------------------------"
+dump            1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz
+# temperature: 300 K, pressure: 50 barr
+fix             fxnpt all npt temp 300.0 300.0 100.0 iso 50.0 50.0 1000.0 drag 1.0
+thermo          100
+#thermo_modify  flush yes
+
+run             100000
+
+write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/run.in.nvt
new file mode 100644
index 0000000000..2f3b81c186
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/run.in.nvt
@@ -0,0 +1,51 @@
+# PREREQUISITES:
+#
+#   1) You must use moltemplate.sh to create 3 files:
+#        system.data  system.in.init  system.in.settings
+#      (Follow the instructions in README_setup.sh, 
+#       or run the file as a script using ./README_setup.sh)
+#   2) You must equilibrate the system beforehand using "run.in.npt".
+#      This will create the file "system_after_npt.data" which this file reads.
+#      (Note: I have not verified that this equilibration protocol works well.)
+
+# ------------------------------- Initialization Section --------------------
+
+include         "system.in.init"
+
+# ------------------------------- Atom Definition Section -------------------
+
+# Read the coordinates generated by an earlier NPT simulation
+
+read_data       "system_after_npt.data"
+
+# OPLSAA atom charges are stored in a separate file.
+# Load that file now:
+
+include         "system.in.charges"
+
+# ------------------------------- Settings Section --------------------------
+
+include         "system.in.settings"
+
+
+# (The "write_restart" and "read_restart" commands were buggy in 2012, 
+#  but they should work also.  I prefer "write_data" and "read_data".)
+
+# ------------------------------- Settings Section --------------------------
+
+include         system.in.settings
+
+# ------------------------------- Run Section -------------------------------
+
+# -- simulation protocol --
+
+
+timestep        1.0
+dump            1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz
+fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
+thermo          500
+#thermo_modify  flush yes
+
+run		200000
+
+write_data   system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README.TXT
new file mode 100644
index 0000000000..61b8e281ad
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README.TXT
@@ -0,0 +1,24 @@
+
+This is an example of how to use the OPLSAA force-field in LAMMPS
+(using moltemplate.sh and Jason Lambert's oplsaa_moltemplate.py conversion tool)
+
+This example also shows how to use moltemplate in combination with PACKMOL.
+(PACKMOL is a useful program for generating atomic coordinates. In this example,
+ moltemplate.sh is only used to create the topology, force-field and charges,
+ and PACKMOL generates the coordinates, which moltemplate reads (in "step 1").
+ Moltemplate can also be used for generating atomic coordinates, especially
+ for mixing many small molecules together, as we do in this example.  However 
+ I wanted to demonstrate how to combine PACKMOL with moltemplate.sh.
+ In some other scenarios, such as protein solvation, PACKMOL does a much
+ better job than moltemplate.)
+
+As of 2014-12-19, this code has not been tested for accuracy.
+(See the WARNING.TXT file.)
+
+step 1)
+To build the files which LAMMPS needs, follow the instructions in:
+README_setup.sh
+
+step 2)
+To run LAMMPS with these files, follow these instructions:
+README_run.sh
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_run.sh b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_run.sh
new file mode 100755
index 0000000000..8b01ab92d7
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_run.sh
@@ -0,0 +1,39 @@
+# --- Running LAMMPS ---
+# -------- REQUIREMENTS: ---------
+# 1) This example requires building LAMMPS with the "USER-MISC" package.
+#    (because it makes use of "gaff.lt" which uses dihedral_style fourier)
+#    To do this, type "make yes-user-misc" before compiling LAMMPS.
+#   http://lammps.sandia.gov/doc/Section_start.html#start_3
+# -------- PREREQUISITES: --------
+# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
+# input scripts which link to the input scripts and data files
+# you hopefully have created earlier with moltemplate.sh:
+#   system.in.init, system.in.settings, system.data
+# If not, carry out the instructions in "README_setup.sh".
+#
+#  -- Instructions: --
+# If "lmp_linux" is the name of the command you use to invoke lammps,
+# then you would run lammps on these files this way:
+
+
+lmp_linux -i run.in.npt  # minimization and simulation at constant pressure
+lmp_linux -i run.in.nvt  # minimization and simulation at constant volume
+
+#(Note: The constant volume simulation lacks pressure equilibration. These are
+#       completely separate simulations. The results of the constant pressure
+#       simulation might be ignored when beginning the simulation at constant 
+#       volume.  (This is because restart files in LAMMPS don't always work,
+#       and I was spending a lot of time trying to convince people it was a
+#       LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
+#       Read the "run.in.nvt" file to find out how to use the "read_restart"
+#       command to load the results of the pressure-equilibration simulation,
+#       before beginning a constant-volume run.
+
+
+
+
+
+# If you have compiled the MPI version of lammps, you can run lammps in parallel
+#mpirun -np 4 lmp_linux -i run.in.npt
+#mpirun -np 4 lmp_linux -i run.in.nvt
+# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_setup.sh
new file mode 100755
index 0000000000..33645bfc8c
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_setup.sh
@@ -0,0 +1,44 @@
+# -------- REQUIREMENTS: ---------
+#  You must define your MOLTEMPLATE_PATH environment variable
+#  and set it to the "common" subdirectory of your moltemplate distribution.
+#  (See the "Installation" section in the moltemplate manual.)
+
+# Create the coordinates of the atoms using PACKMOL
+cd packmol_files
+
+  packmol < mix_ethylene+benzene.inp
+  mv -f system.xyz ../moltemplate_files/
+
+cd ..
+
+
+
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+  # Create the "oplsaa.lt" file which moltemplate will need
+
+  cd oplsaa_lt_generator/
+  ./oplsaa_moltemplate.py  oplsaa_subset.prm
+  mv -f oplsaa.lt ..
+  cd ..
+
+  # run moltemplate
+
+  moltemplate.sh -xyz system.xyz system.lt
+
+  # This will generate various files with names ending in *.in* and *.data. 
+  # Move them to the directory where you plan to run LAMMPS (in this case "../")
+  mv -f system.data system.in* ../
+
+  # Optional:
+  # The "./output_ttree/" directory is full of temporary files generated by 
+  # moltemplate.  They can be useful for debugging, but are usually thrown away.
+  rm -rf output_ttree/
+
+  # Optional:
+  # Delete the "oplsaa.lt" file:
+  rm -f oplsaa.lt
+
+
+cd ../
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_visualize.txt
new file mode 100644
index 0000000000..019afc1444
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_visualize.txt
@@ -0,0 +1,87 @@
+
+ ------- To view a lammps trajectory in VMD --------
+
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.  
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu  Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+   topo readlammpsdata system.data full
+   animate write psf system.psf
+
+2) 
+
+Later, to Load a trajectory in VMD:
+
+  Start VMD
+  Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+  (Don't close the window yet.)
+ -Browse to select the trajectory file.
+  If necessary, for "file type" select: "LAMMPS Trajectory"
+  Load it.
+
+   ----  A note on trajectory format: -----
+If the trajectory is a DUMP file, then make sure the it contains the
+information you need for pbctools (see below.  I've been using this 
+command in my LAMMPS scripts to create the trajectories:
+
+  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
+
+It's a good idea to use an atom_style which supports molecule-ID numbers 
+so that you can assign a molecule-ID number to each atom.  (I think this 
+is needed to wrap atom coordinates without breaking molecules in half.)
+
+Of course, you don't have to save your trajectories in DUMP format, 
+(other formats like DCD work fine)  I just mention dump files 
+because these are the files I'm familiar with.
+
+3) -----  Wrap the coordinates to the unit cell
+          (without cutting the molecules in half)
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu  Extensions->Tk Console
+d) Try entering these commands:
+
+    pbc wrap -compound res -all
+    pbc box
+
+    ----- Optional ----
+    Sometimes the solvent or membrane obscures the view of the solute.
+    It can help to shift the location of the periodic boundary box 
+    To shift the box in the y direction (for example) do this:
+
+    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
+    pbc box -shiftcenterrel {0.0 0.15 0.0}
+
+    Distances are measured in units of box-length fractions, not Angstroms.
+
+    Alternately if you have a solute whose atoms are all of type 1, 
+    then you can also try this to center the box around it:
+
+    pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+4) 
+    You should check if your periodic boundary conditions are too small.
+    To do that:
+       select Graphics->Representations menu option
+       click on the "Periodic" tab, and 
+       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
+
+5) Optional: If you like, change the atom types in the PSF file so 
+   that VMD recognizes the atom types, use something like:
+
+sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
+sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
+sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
+
+(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/benzene.jpg b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/benzene.jpg
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diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/benzene.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/benzene.lt
new file mode 100644
index 0000000000..f240a091fe
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/benzene.lt
@@ -0,0 +1,51 @@
+import "oplsaa.lt"
+
+# The "oplsaa.lt" file contains force-field definitions and masses for the 
+# atoms in your system.  See oplsaa_lt_generator/README.TXT for details.
+
+# Note:
+# Atom type @atom:90 corresponds to "Aromatic C"
+# Atom type @atom:91 corresponds to "Aromatic H-C"
+
+Benzene inherits OPLSAA {
+
+  # We just need a list of atom types and bonds.
+  #
+  # You don't have to specify the charge in this example because we are
+  # using the OPLSAA force-field assigns this by atom-type.
+  #
+  # You also don't have to specify the coordinates, because
+  # you are using PACKMOL to generate them for you.
+  # Just leave these numbers as 0.00 for now..
+
+  write('Data Atoms') {
+    $atom:C1  $mol @atom:90  0.00   0.00   0.00  0.00 # "Aromatic C"
+    $atom:C2  $mol @atom:90  0.00   0.00   0.00  0.00 # "Aromatic C"
+    $atom:C3  $mol @atom:90  0.00   0.00   0.00  0.00 # "Aromatic C"
+    $atom:C4  $mol @atom:90  0.00   0.00   0.00  0.00 # "Aromatic C"
+    $atom:C5  $mol @atom:90  0.00   0.00   0.00  0.00 # "Aromatic C"
+    $atom:C6  $mol @atom:90  0.00   0.00   0.00  0.00 # "Aromatic C"
+    $atom:H11  $mol @atom:91  0.00   0.00   0.00  0.00 # "Aromatic H-C"
+    $atom:H21  $mol @atom:91  0.00   0.00   0.00  0.00 # "Aromatic H-C"
+    $atom:H31  $mol @atom:91  0.00   0.00   0.00  0.00 # "Aromatic H-C"
+    $atom:H41  $mol @atom:91  0.00   0.00   0.00  0.00 # "Aromatic H-C"
+    $atom:H51  $mol @atom:91  0.00   0.00   0.00  0.00 # "Aromatic H-C"
+    $atom:H61  $mol @atom:91  0.00   0.00   0.00  0.00 # "Aromatic H-C"
+  }
+
+  write('Data Bond List') {
+    $bond:C12  $atom:C1 $atom:C2
+    $bond:C23  $atom:C2 $atom:C3
+    $bond:C34  $atom:C3 $atom:C4
+    $bond:C45  $atom:C4 $atom:C5
+    $bond:C56  $atom:C5 $atom:C6
+    $bond:C61  $atom:C6 $atom:C1
+    $bond:C1H1 $atom:C1 $atom:H11
+    $bond:C2H2 $atom:C2 $atom:H21
+    $bond:C3H3 $atom:C3 $atom:H31
+    $bond:C4H4 $atom:C4 $atom:H41
+    $bond:C5H5 $atom:C5 $atom:H51
+    $bond:C6H6 $atom:C6 $atom:H61
+  }
+
+} # Benzene
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/ethylene.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/ethylene.lt
new file mode 100644
index 0000000000..45adb1faef
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/ethylene.lt
@@ -0,0 +1,40 @@
+import "oplsaa.lt"
+
+# The "oplsaa.lt" file contains force-field definitions and masses for the 
+# atoms in your system.  See oplsaa_lt_generator/README.TXT for details.
+
+# Note:
+# Atom type 88 corresponds to "Alkene H2-C="
+# Atom type 89 corresponds to "Alkene H-C="
+
+
+
+Ethylene inherits OPLSAA {
+
+  # atom-id  mol-id  atom-type charge      X         Y        Z
+
+  write('Data Atoms') {
+    $atom:C1  $mol @atom:88  0.000  -0.6695    0.000000  0.000000
+    $atom:C2  $mol @atom:88  0.000   0.6695    0.000000  0.000000
+    $atom:H11 $mol @atom:89  0.000  -1.234217 -0.854458  0.000000
+    $atom:H12 $mol @atom:89  0.000  -1.234217  0.854458  0.000000
+    $atom:H21 $mol @atom:89  0.000   1.234217 -0.854458  0.000000
+    $atom:H22 $mol @atom:89  0.000   1.234217  0.854458  0.000000
+  }
+
+  write('Data Bond List') {
+    $bond:C12  $atom:C1 $atom:C2
+    $bond:C1H1 $atom:C1 $atom:H11
+    $bond:C1H2 $atom:C1 $atom:H12
+    $bond:C2H1 $atom:C2 $atom:H21
+    $bond:C2H2 $atom:C2 $atom:H22
+  }
+
+} # Ethylene
+
+
+
+# Note: You don't need to supply the partial partial charges of the atoms.
+#       If you like, just fill the fourth column with zeros ("0.000").
+#       Moltemplate and LAMMPS will automatically assign the charge later
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
new file mode 100644
index 0000000000..d5e469af37
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
@@ -0,0 +1,3 @@
+
+OPLSAA force-field conversion tools provided by Jason Lambert.
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/README.TXT
new file mode 100644
index 0000000000..b3063ce87b
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/README.TXT
@@ -0,0 +1,110 @@
+This directory contains instructions for creating a a moltemplate file
+("oplsaa.lt") containing force-field definitions relevant to the 
+"ethylene+benzene" example.  (However, these instructions should work 
+for other molecules too.)
+
+First, check and see if there is an "oplsaa_subset.prm" file present.
+If not, then download this file:
+
+http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
+   This file is also available here:
+http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm
+
+and save this file as "oplsaa_subset.prm".  Then you must EDIT THIS FILE
+so that it only contains atom types you plan to have in your simulation
+(see below for details).  Then run the opls_moltemplate.py script this way:
+
+
+python oplsaa_moltemplate.py  oplsaa_subset.prm
+
+
+This will create a file named "oplsaa.lt"
+Look over the newly created "oplsaa.lt" file.
+Then move this file to wherever you plan to run moltemplate.  For example:
+
+mv -f oplsaa.lt ..
+
+----- DETAILS: Editing the "oplsaa_subset.prm" file -------
+
+Again, before you run "oplsaa_moltemplate.py", you must edit the "oplsaa.prm"
+file (or "oplsaa_subset.prm file) and eliminate atom types which do not 
+correspond to any of the atoms in your simulation.  This means you must
+look for lines near the beginning of this file which begin with the word "atom"
+and refer to atom types which appear in the simulation you plan to run.  All
+other lines (beginning with the word "atom") must be deleted or commented out.
+(Leave the rest of the file alone.)
+
+For example:
+If you were working with ethylene and benzene you would delete every line
+beginning with the word "atom", except for these four lines:
+
+# for ethylene:
+atom         88   47    CM    "Alkene H2-C="                 6    12.011    3
+atom         89   46    HC    "Alkene H-C="                  1     1.008    1
+# for benzene:
+atom         90   48    CA    "Aromatic C"                   6    12.011    3
+atom         91   49    HA    "Aromatic H-C"                 1     1.008    1
+
+Then you are ready to run oplsaa_moltemplate.py on this file.
+
+(Note: Atom type numbers, like "88", "89", "47", etc... may vary depending on
+ when you downloaded "oplsaa.prm".)
+
+
+
+----- Using the "oplsaa.lt" file -----
+
+Once you have created the "oplsaa.lt" file, you can create files (like 
+ethylene.lt) which define molecules that refer to these atom types.
+Here is an excerpt from "ethyelene.lt":
+
+import "oplsaa.lt"
+Ethylene inherits OPLSAA {
+  write('Data Atoms') { 
+    list of atoms goes here ...
+  }
+  write('Data Bond List') { 
+    list of bonds goes here ...
+  }
+}
+
+And then run moltemplate.
+
+
+-----------  CHARGE: -----------
+
+By default, the OPLSAA force-field assigns atom charge according to atom type.
+When you run moltemplate, it will create a file named "system.in.charges",
+containing commands like:
+
+set type 2 charge -0.42
+set type 3 charge 0.21
+
+(This assumes your main moltemplate file is named "system.lt".  If it was
+named something else, eg "polymer.lt", then the file created by moltemplate
+will be named "polymer.in.charges".)
+
+Include these commands somewhere in your LAMMPS input script 
+(or use the LAMMPS "include" command to load the commands in system.in.charges)
+
+Note that the atom numbers (eg "2", "3") in this file will not match the 
+OPLS atom numbers.  (Check the output_ttree/ttree_assignments.txt file,
+created by moltemplate, to see a table of "@atom" type numbers translated 
+from OPLSAA into LAMMPS.)
+
+----------- CREDIT -----------
+
+If you use these tools and you publish a paper using OPLSAA, please also cite 
+the TINKER program.  (Because these examples use the "oplsaa.prm" file which
+is distributed with TINKER.)  I think these are the relevant citations:
+
+1) Ponder, J. W., & Richards, F. M. (1987). "An efficient newton�like method for molecular mechanics energy minimization of large molecules. Journal of Computational Chemistry", 8(7), 1016-1024.
+
+2) Ponder, J. W, (2004) "TINKER: Software tools for molecular design", http://dasher.wustl.edu/tinker/
+
+-------------------------------
+
+Jason Lambert and Andrew Jewett
+April, 2014
+
+Please email bugs to jewett.aij@gmail.com and jlamber9@gmail.com
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/README.TXT
new file mode 100644
index 0000000000..2fc1ea29ea
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/README.TXT
@@ -0,0 +1,16 @@
+MOST USERS SHOULD IGNORE THIS DIRECTORY.
+
+This directory contains versions of the oplsaa_subset.prm file
+which nearly all of the OPLSAA force-field information removed.
+However for the "ethylene+benzene" example, all of the essential
+parameters are contained in these files.  You can use oplsaa_moltemplate.py
+with either of these files and the physics should be the same.
+
+However there is no reason to do this.
+When you download the "oplsaa.prm" file from:
+http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
+(also http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm)
+...just remove the lines beginning with "atom" for atoms you don't need.
+You don't have to delete all the other irrelevant interactions.
+(In fact, it is hard to do that without making a mistake.
+ I recommend that you leave the rest of the oplsaa.prm file alone.)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_minimal.prm b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_minimal.prm
new file mode 100644
index 0000000000..b4078f1214
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_minimal.prm
@@ -0,0 +1,37 @@
+      #############################
+      ##  Atom Type Definitions  ##
+      #############################
+
+
+atom         88   47    CM    "Alkene H2-C="                 6    12.011    3
+atom         89   46    HC    "Alkene H-C="                  1     1.008    1
+atom         90   48    CA    "Aromatic C"                   6    12.011    3
+atom         91   49    HA    "Aromatic H-C"                 1     1.008    1
+
+vdw          88               3.5500     0.0760
+vdw          89               2.4200     0.0300
+vdw          90               3.5500     0.0700
+vdw          91               2.4200     0.0300
+
+bond         46   47          340.00     1.0800
+bond         47   47          549.00     1.3400
+bond         48   48          469.00     1.4000
+bond         48   49          367.00     1.0800
+
+angle        46   47   46      35.00     117.00
+angle        46   47   47      35.00     120.00
+angle        48   48   48      63.00     120.00
+angle        48   48   49      35.00     120.00
+
+torsion      46   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      48   48   48   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      49   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      48   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+
+imptors       0    0   47    0           30.000  180.0  2
+imptors       0    0   48    0            5.000  180.0  2
+
+charge       88              -0.2300
+charge       89               0.1150
+charge       90              -0.1150
+charge       91               0.1150
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_simplified.prm b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_simplified.prm
new file mode 100644
index 0000000000..6dbc6861ac
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_simplified.prm
@@ -0,0 +1,49 @@
+      #############################
+      ##  Atom Type Definitions  ##
+      #############################
+
+atom         88   47    CM    "Alkene H2-C="                 6    12.011    3
+atom         89   46    HC    "Alkene H-C="                  1     1.008    1
+atom         90   48    CA    "Aromatic C"                   6    12.011    3
+atom         91   49    HA    "Aromatic H-C"                 1     1.008    1
+
+vdw          88               3.5500     0.0760
+vdw          89               2.4200     0.0300
+vdw          90               3.5500     0.0700
+vdw          91               2.4200     0.0300
+
+bond         46   47          340.00     1.0800
+bond         47   47          549.00     1.3400
+bond         47   48          427.00     1.4330
+bond         48   48          469.00     1.4000
+bond         48   49          367.00     1.0800
+
+angle        46   47   46      35.00     117.00
+angle        46   47   47      35.00     120.00
+angle        46   47   48      35.00     123.30
+angle        47   47   48      85.00     117.00
+angle        48   48   48      63.00     120.00
+angle        47   48   48      70.00     124.00
+angle        48   48   49      35.00     120.00
+
+imptors       0    0   47    0           30.000  180.0  2
+imptors       0    0   48    0            5.000  180.0  2
+
+torsion      47   46   47   46      0.000 0.0 1  -8.000 180.0 2   0.000 0.0 3
+torsion       0   47   47    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      46   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      46   47   47   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      46   47   48   48      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
+torsion      47   47   48   48      1.241 0.0 1   3.353 180.0 2  -0.286 0.0 3
+torsion       0   48   48    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   48   48   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      47   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      48   48   48   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      48   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      49   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+
+charge       88              -0.2300
+charge       89               0.1150
+charge       90              -0.1150
+charge       91               0.1150
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/oplsaa_moltemplate.py b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/oplsaa_moltemplate.py
new file mode 100755
index 0000000000..32980aab1f
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/oplsaa_moltemplate.py
@@ -0,0 +1,408 @@
+#! /usr/bin/env python
+#
+# The purpose of this script is to create a moltemplate lt file for the oplsaa.
+# forcefield.  This will assist researchers in building complex simulations using
+# this OPLS-UA and the OPLS-AA forcefields.
+
+__author__="Jason Lambert"
+# (some additional corrections by Miguel Gonzalez and Andrew Jewett)
+__version__="0.18"
+
+import sys
+import os
+from operator import itemgetter
+
+g_program_name    = __file__.split('/')[-1]
+
+#  To do that, first make a copy of the \"oplsaa.prm\" file
+#  (which can be downloaded from the TINKER web site).
+#  The lines in this file beginning with the word \"atoms\" should
+#  define the atoms which you plan to put in your simulation. All other 
+#  lines beginning with the word \"atoms\" should be deleted.
+#  (Leave the other sections of this file alone.)
+#""")
+
+
+
+#input data from file containing opls aa force field parameters.
+try:
+   f=open(sys.argv[1],"r")
+except:
+   sys.stderr.write("Error: \n"
+   "    You need to specify a file name as an input argument:\n"
+   "    python oplsaa_moltemplate.py <forcefield file name>\n"
+   "    (or the file name is specified incorrectly)\n")
+   sys.exit()
+
+
+sys.stderr.write(g_program_name+", version "+__version__+"\n"
+                 "Reading parameter file...\n")
+
+
+#output lt file
+g=open("oplsaa.lt","w")
+
+
+
+lines = f.readlines()
+
+
+
+# Ignore/Comment out lines before the "##  Atom Type Definitions  ##" section.
+
+for i in range(0, len(lines)):
+   if (lines[i].find("##  Atom Type Definitions  ##") != -1):
+      break
+   else:
+      lines[i] = '# ' + lines[i]
+
+
+# As of late 2014, there appear to be 906 atom types, but we don't assume this.
+# First try to infer out how many atom types there were in the original 
+# oplsaa.prm file, or at least find an upper bound on the atom-type numbers.
+# (Keep track of the maximum value of the first column in the "atom" section.)
+max_atomType = 0
+num_atomTypes = 0
+for line in lines:
+   # skip over text after a # comment character
+   ic = line.find('#') 
+   if ic != -1:
+      line = (line[:ic]).strip()
+   else:
+      line = line.strip()
+   # now look for lines beginning with the word "atom"
+   tokens = line.split()
+   if ((len(tokens)>2) and (tokens[0] == "atom")):
+       num_atomTypes += 1
+       if (int(tokens[1]) > max_atomType):
+          max_atomType = int(tokens[1])
+
+if num_atomTypes > 25:
+   sys.stderr.write("\n"
+      "(Note: If your computer freezes while running "+g_program_name+",\n"
+      "       it could be because you forgot to edit the .prm file.\n"
+      "       The original \"oplsaa.prm\" file distributed with TINKER has over 900 atom\n"
+      "       types.  If you run "+g_program_name+" on this file, it may freeze or\n"
+      "       crash.  Instead, run "+g_program_name+" on a SUBSET of the OPLS atoms\n"
+      "       relevant to your problem.  To do that, delete the lines from the .prm\n"
+      "       file beginning with \"atom\" which you do not need.)\n\n")
+
+#temporary storage file
+h=open("temp.txt","w+")
+atom_lookup={} #this dictionary contains all the atom ffid's as a key and the number of atoms with that key
+#atom=[[10000,10000] for i in range(906)]  <- don't assume there are 906 atoms
+atom=[[-10000,-10000] for i in range(0,max_atomType+1)]
+#charge_by_type={} # lookup charge by atom type
+#vdw_by_type={}    # lookup epsilon & sigma paramters by atom type
+charge_by_type=[0.0 for i in range(0,max_atomType+1)]    # lookup charge by atom
+vdw_by_type=[(0.0,0.0) for i in range(0,max_atomType+1)] # lookup epsilon & sigma
+
+
+
+#atom is declared this way so for sorting purposes.  
+#atom contains the following data upon allocation
+#atom[][0]=atom_id( Important for partial charges and non_bonded interactions)
+#atom[][1]=atom_ffid( Important for stretches, bending, torsions and impropers)
+#atom[][2]=atom_mass
+#atom[][3]=partial charge
+#atom[][4]=non_bonding sigma
+#atom[][5]=non_bonding epsilon
+#atom[][6]=atom comment
+bond=[]
+#bond contains the following data
+#bond[0]=atom 1 ffid
+#bond[1]=atom 2 ffid
+#bond[2]=bond spring constant(OPLS-aa compatible)
+#bond[3]=equilibrium bond distance(Angstrom)
+angle=[]
+#angle contains the following data
+#angle[0]=atom 1 ffid
+#angle[1]=atom 2 ffid
+#angle[2]=atom 3 ffid
+#angle[3]=spring constant
+#angle[4]=equilibrium angle (degrees)
+dihedral=[]
+#dihedral contains the following data
+#dihedral[0]=atom 1 ffid
+#dihedral[1]=atom 2 ffid
+#dihedral[2]=atom 3 ffid
+#dihedral[3]=atom 4 ffid
+#dihedral[4]=v1
+#dihedral[5]=v2
+#dihedral[6]=v3
+#dihedral[7]=v4
+improper=[]
+#improper[0]=atom 1 ffid
+#improper[1]=atom 2 ffid(central atom)
+#improper[2]=atom 3 ffid
+#improper[3]=atom 4 ffid
+#improper[4]=spring coefficient
+#improper[5]=equilibrium angle
+
+
+#This section gets all the parameters from the force field file
+for line in lines:
+
+   # skip over text after a # comment character
+   ic = line.find('#') 
+   if ic != -1:
+      line = (line[:ic]).strip()
+   else:
+      line = line.strip()
+
+   if line.find("atom") == 0:
+      line=line.split()
+      atom[int(line[1])-1]=[int(line[1]),int(line[2]),float(line[-2]),
+                            0.0,0.0,0.0," ".join(line[3:-2])]    
+   elif line.find("vdw") == 0:
+      line=line.split()
+      #vdw_temp.append([float(line[1]),float(line[2]),float(line[3])])
+      if (int(line[1]) <= max_atomType):
+         vdw_by_type[int(line[1])] = (float(line[2]),float(line[3]))
+   elif line.find("bond") == 0:
+      line=line.split()
+      bond.append([int(line[1]),int(line[2]),float(line[3]),float(line[4])])
+   elif line.find("angle") == 0:
+      line=line.split()
+      angle.append([int(line[1]),int(line[2]),int(line[3]),
+      float(line[4]),float(line[5])])
+   elif line.find("torsion") == 0:
+      line=line.split()
+      dihedral.append([int(line[1]),int(line[2]),int(line[3]),int(line[4]),
+      float(line[5]),float(line[8]), float(line[11]), 0.0])
+   elif line.find("charge") == 0:
+      line=line.split()
+      #charge_temp.append([int(line[1]),float(line[2])])
+      if (int(line[1]) <= max_atomType):
+         charge_by_type[int(line[1])] = float(line[2])
+   elif line.find("imptors") == 0:
+      line=line.split()
+      improper.append([int(line[1]), int(line[2]), 
+      int(line[3]), int(line[4]), float(line[5]), float(line[6])])
+
+if len(atom) > 600:
+   sys.stderr.write("WARNING: The number of atom types in your file exceeds 600\n"
+                    "         (You were supposed to edit out the atoms you don't need.\n"
+                    "          Not doing this may crash your computer.)\n"
+                    "\n"
+                    "         Proceed? (Y/N): ")
+   reply = sys.stdin.readline()
+   if find(reply.strip().lower(), 'y') != 0:
+      exit(0)
+
+#adding the charge and Lennard Jones parameters to
+#to each atom type.
+#----------------------------------------------#
+for i in range(0,len(atom)):
+   atom_type_num = atom[i][0]
+   #q = charge_by_type.get(atomTypeNum)
+   #if q:
+   #   atom[i][3] = q
+   if atom_type_num != -10000:
+      q = charge_by_type[atom_type_num]
+      atom[i][3] = q
+
+for i in range(0,len(atom)):
+   atom_type_num = atom[i][0]
+   #vdw_params = vdw_by_type.get(atomTypeNum)
+   #if vdw_params:
+   #   atom[i][4] = vdw_params[0]
+   #   atom[i][5] = vdw_params[1]
+   if atom_type_num != -10000:
+      vdw_params = vdw_by_type[atom_type_num]
+      atom[i][4] = vdw_params[0]
+      atom[i][5] = vdw_params[1]
+   
+del(charge_by_type)
+del(vdw_by_type)
+
+#----------------------------------------------------------#
+#begin writing content to lt file
+g.write("OPLSAA {\n\n" )
+
+#write out the atom masses
+#----------------------------------------------------------#
+g.write("  write_once(\"Data Masses\"){\n")#checked with gaff
+for i,x in enumerate(atom):
+   if x[0] != -10000:
+     g.write("    @atom:{} {} #{} partial charge={}\n".format(
+     x[0],x[2],x[6],x[3]))
+g.write("  } #(end of atom masses)\n\n")
+#----------------------------------------------------------#
+
+
+#write out the pair coefficients
+#----------------------------------------------------------#
+g.write("  write_once(\"In Settings\"){\n")#checked with gaff
+for i,x in enumerate(atom):
+  if x[0] != -10000:
+   g.write("    pair_coeff @atom:{0} @atom:{0} lj/cut/coul/long {1} {2}\n".format(x[0],x[5],x[4]))
+g.write("  } #(end of pair coeffs)\n\n")
+
+g.write("  write_once(\"In Charges\"){\n")#checked with gaff
+for i,x in enumerate(atom):
+  if x[0] != -10000:
+   g.write("    set type @atom:{0} charge {1}\n".format(x[0],x[3]))
+g.write("  } #(end of atom charges)\n\n")
+
+#-----------------------------------------------------------#
+
+# This part of the code creates a lookup dictionary
+# that allows you to find every type of atom by its 
+# force field id. force field id is the id number
+# relevant to bonds, angles, dihedrals, and impropers.
+# This greatly increases the speed of angle, bond, dihedral
+# and improper assignment.
+#------------------------------------------------------------#
+atom=sorted(atom,key=itemgetter(1))
+atom_ffid=0
+for x in atom:
+        if x[1]==atom_ffid:
+                atom_lookup[x[1]].append(x[0])
+        elif x[1]>atom_ffid:
+           atom_lookup[x[1]]=[x[0]]
+           atom_ffid=x[1]
+atom_lookup[0]=["*"]
+#-------------------------------------------------------------#
+
+
+#writing out the bond coefficients and bond parameters#
+#-------------------------------------------------------------#
+g.write("  write_once(\"In Settings\") {\n")
+index1=0
+for x in bond:
+  for y in atom_lookup.get(x[0],[]):
+    for z in atom_lookup.get(x[1],[]):
+      #g.write("    bond_coeff @bond:{}-{} harmonic {} {}\n".format(y,z,x[2]/2,x[3]))
+      # Miguel Gonzales corrected this line to:
+      g.write("    bond_coeff @bond:{}-{} harmonic {} {}\n".format(y,z,x[2],x[3]))
+      h.write("    @bond:{0}-{1} @atom:{0} @atom:{1}\n".format(y,z))
+g.write("  } #(end of bond_coeffs)\n\n")
+h.seek(0,0)      
+g.write("  write_once(\"Data Bonds By Type\") {\n")
+for line in h.readlines():
+  g.write(line)
+g.write("  } #(end of bonds by type)\n\n")
+del(bond)
+h.close()
+#-----------------------------------------------------------#
+h=open("temp.txt","w+")
+
+#writing out angle coefficients and angles by type.---------#
+#-----------------------------------------------------------#  
+g.write("  write_once(\"Data Angles By Type\"){\n") 
+for x in angle:
+  for y in atom_lookup.get(x[0],[]):
+    for z in atom_lookup.get(x[1],[]):
+      for u in atom_lookup.get(x[2],[]):
+         #print(y,z,u,x)
+         #h.write("    angle_coeff @angle:{}-{}-{} harmonic {} {}\n".format(y,z,u,x[3]/2.0,x[4]))
+         # Miguel Gonzales corrected this line:
+         h.write("    angle_coeff @angle:{}-{}-{} harmonic {} {}\n".format(y,z,u,x[3],x[4]))
+         g.write("    @angle:{0}-{1}-{2} @atom:{0} @atom:{1} @atom:{2}\n".format(y,z,u))
+
+
+g.write("  } #(end of angles by type)\n\n") 
+h.seek(0,0)
+g.write("  write_once(\"In Settings\" ){\n")
+for line in h.readlines():
+        g.write(line)
+g.write("  } #(end of angle_coeffs)\n\n")                    
+del(angle)           
+h.close()
+#----------------------------------------------------------#
+
+#writing dihedrals by type and dihedral coefficients-------#
+h=h=open("temp.txt","w+")
+g.write("  write_once(\"Data Dihedrals By Type\") {\n")
+#print(atom_lookup)
+for x in dihedral:
+  for y in atom_lookup.get(x[0],[]):
+    for z in atom_lookup.get(x[1],[]):
+      for u in atom_lookup.get(x[2],[]): 
+        for v in atom_lookup.get(x[3],[]):
+          if x[0]!=0 and x[3]!=0:
+            g.write("    @dihedral:{0}-{1}-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(
+            y,z,u,v))
+            h.write("    dihedral_coeff @dihedral:{}-{}-{}-{} opls {} {} {} {}\n".format(
+            y,z,u,v,x[4],x[5],x[6],x[7]))
+          elif x[0]==0 and x[3]!=0:
+            g.write("    @dihedral:0-{1}-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(
+            y,z,u,v))
+            h.write("    dihedral_coeff @dihedral:0-{}-{}-{} opls {} {} {} {}\n".format(
+            z,u,v,x[4],x[5],x[6],x[7]))
+          elif x[0]==0 and x[3]==0:
+            g.write("    @dihedral:0-{1}-{2}-0 @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(
+            y,z,u,v))
+            #h.write("    dihedral_coeff @dihedral:0-{}-{}-0 harmonic {} {} {} {}\n".format(
+            h.write("    dihedral_coeff @dihedral:0-{}-{}-0 opls {} {} {} {}\n".format(
+            z,u,x[4],x[5],x[6],x[7]))       
+ 
+del(dihedral)
+g.write("  } #(end of Dihedrals by type)\n\n")               
+h.seek(0,0)   
+g.write("  write_once(\"In Settings\") {\n") 
+for line in h.readlines():
+   g.write(line)
+g.write("  } #(end of dihedral_coeffs)\n\n")
+h.close()
+#-----------------------------------------------------------------------#
+
+#----writing out improper coefficients and impropers by type------------# 
+h=open("temp.txt","w+")
+g.write("  write_once(\"Data Impropers By Type (opls_imp.py)\") {\n")
+for x in improper:
+  for y in atom_lookup.get(x[0],[]):
+    for z in atom_lookup.get(x[1],[]):
+      for u in atom_lookup.get(x[2],[]): 
+        for v in atom_lookup.get(x[3],[]):
+         # Notation: let I,J,K,L denote the atom types ("biotypes") 
+         #  listed in the order they appear in the "oplsaa.prm" file.
+         # (I think J and L are represented by "u" and "v" in the code here.)
+         # It looks like the "oplsaa.prm" file distributed with tinker
+         # treats the third atom ("K") as the central atom.
+         # After checking the code, it appears that the improper angle is
+         # calculated as the angle between the I,J,K and the J,K,L planes
+         if x[0]==0 and x[1]==0 and x[3]==0:
+            g.write("    @improper:0-0-{2}-0 @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(y,z,u,v))
+            h.write("    improper_coeff @improper:0-0-{2}-0 harmonic {4} {5} \n".format(y,z,u,v,x[4]/2,180))
+         else:
+            g.write("    @improper:0-0-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(y,z,u,v))
+            h.write("    improper_coeff @improper:0-0-{2}-{3} harmonic {4} {5} \n".format(y,z,u,v,x[4]/2,180))
+
+
+g.write("  } #(end of impropers by type)\n\n") 
+h.seek(0,0)   
+g.write("  write_once(\"In Settings\") {\n") 
+for line in h.readlines():
+   g.write(line)
+g.write("  } #(end of improp_coeffs)\n\n")
+#-----------------------------------------------------------------------#
+
+#This section writes out the input parameters required for an opls-aa simulation
+# lammps.
+g.write("  write_once(\"In Init\") {\n")
+g.write("    units real\n")
+g.write("    atom_style full\n")
+g.write("    bond_style hybrid harmonic\n")
+g.write("    angle_style hybrid harmonic\n")
+g.write("    dihedral_style hybrid opls\n")
+g.write("    improper_style hybrid harmonic\n")
+#g.write("    pair_style hybrid lj/cut/coul/cut 10.0 10.0\n")
+g.write("    pair_style hybrid lj/cut/coul/long 10.0 10.0\n")
+g.write("    pair_modify mix geometric\n")
+g.write("    special_bonds lj/coul 0.0 0.0 0.5\n")    
+g.write("    kspace_style pppm 0.0001\n")
+g.write("  } #end of init parameters\n\n")
+g.write("} # OPLSAA\n")
+f.close()
+g.close()
+h.close()
+os.remove("temp.txt")
+
+
+sys.stderr.write("...finished.\n")
+
+
+
+   
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
new file mode 100644
index 0000000000..f226e55959
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
@@ -0,0 +1,5127 @@
+# This is a modified version of the file "oplsaa.prm" distributed with TINKER
+# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
+# In this version, all of the lines beginning with "atom" have been deleted 
+# except for the atom types we will be using in this simulation
+#
+# If you use this file, please also cite the software this file comes from:
+#
+# Ponder, J. W., and Richards, F. M. J. Comput. Chem. (1987) 8(7), 1016-1024
+# "An efficient newton�like method for molecular mechanics energy 
+#  minimization of large molecules." 
+#
+# Ponder, J. W, (2004) 
+# "TINKER: Software tools for molecular design"
+# http://dasher.wustl.edu/tinker/
+
+      ##############################
+      ##                          ##
+      ##  Force Field Definition  ##
+      ##                          ##
+      ##############################
+
+
+forcefield              OPLS-AA
+
+vdwindex                TYPE
+vdwtype                 LENNARD-JONES
+radiusrule              GEOMETRIC
+radiustype              SIGMA
+radiussize              DIAMETER
+epsilonrule             GEOMETRIC
+torsionunit             0.5
+imptorunit              0.5
+vdw-14-scale            2.0
+chg-14-scale            2.0
+electric                332.06
+dielectric              1.0
+
+
+      #############################
+      ##                         ##
+      ##  Literature References  ##
+      ##                         ##
+      #############################
+
+
+The parameters supplied with TINKER are from "OPLS All-Atom Parameters
+for Organic Molecules, Ions, Peptides & Nucleic Acids, July 2008" as
+provided by W. L. Jorgensen, Yale University during June 2009. These
+parameters are taken from those distributed with BOSS Version 4.8.
+
+Note that "atom type" numbers and not "atom class" numbers are used
+to index van der Waals parameters, see the "vdwindex" keyword above
+
+The atom types with (UA) in the description are "united atom" values,
+ie, OPLS-UA, where any nonpolar hydrogen atoms are combined onto their
+attached atoms. All other parameters are "all-atom", OPLS-AA, including
+explicit hydrogen atoms.
+
+
+      #############################
+      ##                         ##
+      ##  Atom Type Definitions  ##
+      ##                         ##
+      #############################
+
+
+atom         88   47    CM    "Alkene H2-C="                 6    12.011    3
+atom         89   46    HC    "Alkene H-C="                  1     1.008    1
+atom         90   48    CA    "Aromatic C"                   6    12.011    3
+atom         91   49    HA    "Aromatic H-C"                 1     1.008    1
+
+
+      ################################
+      ##                            ##
+      ##  Van der Waals Parameters  ##
+      ##                            ##
+      ################################
+
+
+vdw           1               2.9400     0.0610
+vdw           2               3.9050     0.1180
+vdw           3               3.7500     0.1050
+vdw           4               2.9600     0.2100
+vdw           5               3.0000     0.1700
+vdw           6               3.9100     0.1600
+vdw           7               0.0000     0.0000
+vdw           8               3.7300     0.2940
+vdw           9               3.7750     0.2070
+vdw          10               3.9050     0.1750
+vdw          11               3.9100     0.1600
+vdw          12               3.9600     0.1450
+vdw          13               3.9050     0.1180
+vdw          14               3.8500     0.1400
+vdw          15               3.8500     0.0800
+vdw          16               3.8000     0.1150
+vdw          17               3.7500     0.1100
+vdw          18               3.8000     0.0500
+vdw          19               3.7500     0.1050
+vdw          20               3.0700     0.1700
+vdw          21               0.0000     0.0000
+vdw          22               3.7750     0.2070
+vdw          23               3.9050     0.1180
+vdw          24               3.7000     0.2500
+vdw          25               3.5500     0.2500
+vdw          26               3.5500     0.2500
+vdw          27               3.5500     0.2500
+vdw          28               0.0000     0.0000
+vdw          29               0.0000     0.0000
+vdw          30               3.7750     0.2070
+vdw          31               3.9050     0.1180
+vdw          32               3.8000     0.1700
+vdw          33               3.8000     0.1180
+vdw          34               3.8000     0.1700
+vdw          35               3.8000     0.1180
+vdw          36               3.2000     0.1700
+vdw          37               3.6500     0.1500
+vdw          38               3.7750     0.2070
+vdw          39               3.8500     0.0800
+vdw          40               3.8000     0.0500
+vdw          41               3.0000     0.1700
+vdw          42               3.8000     0.1700
+vdw          43               3.8000     0.1180
+vdw          44               3.8000     0.1180
+vdw          45               3.4000     0.3000
+vdw          46               3.8000     0.0800
+vdw          47               3.4700     0.3000
+vdw          48               3.8000     0.0500
+vdw          49               3.4700     0.2660
+vdw          50               3.5600     0.3950
+vdw          51               2.9300     0.2800
+vdw          52               3.8100     0.1600
+vdw          53               2.9600     0.2100
+vdw          54               3.2500     0.1700
+vdw          55               3.8000     0.1150
+vdw          56               3.8000     0.1700
+vdw          57               0.0000     0.0000
+vdw          58               2.5560     0.0200
+vdw          59               2.7800     0.0690
+vdw          60               3.4010     0.2339
+vdw          61               3.6240     0.3170
+vdw          62               3.9350     0.4330
+vdw          63              3.15061     0.1521
+vdw          64               0.0000     0.0000
+vdw          65              3.15365     0.1550
+vdw          66               0.0000     0.0000
+vdw          67               0.0000     0.0000
+vdw          68               3.1760     0.1500
+vdw          69               0.0000     0.0000
+vdw          70               3.2700     0.1000
+vdw          71               0.0000     0.0000
+vdw          72               0.0000     0.0000
+vdw          73               3.1200     0.1600
+vdw          74               0.0000     0.0000
+vdw          75               0.0000     0.0000
+vdw          76              3.16557     0.1554
+vdw          77               0.0000     0.0000
+vdw          78               3.4200     0.1700
+vdw          79               0.0000     0.0000
+vdw          80               3.5000     0.0660
+vdw          81               3.5000     0.0660
+vdw          82               3.5000     0.0660
+vdw          83               3.5000     0.0660
+vdw          84               3.5000     0.0660
+vdw          85               2.5000     0.0300
+vdw          86               3.5500     0.0760
+vdw          87               3.5500     0.0760
+vdw          88               3.5500     0.0760
+vdw          89               2.4200     0.0300
+vdw          90               3.5500     0.0700
+vdw          91               2.4200     0.0300
+vdw          92               3.5500     0.0700
+vdw          93               3.5000     0.0660
+vdw          94               3.5000     0.0660
+vdw          95               3.5500     0.0760
+vdw          96               3.1200     0.1700
+vdw          97               0.0000     0.0000
+vdw          98               2.5000     0.0300
+vdw          99               3.5000     0.0660
+vdw         100               3.5000     0.0660
+vdw         101               3.5000     0.0660
+vdw         102               3.5000     0.0660
+vdw         103               3.2500     0.0620
+vdw         104               3.0700     0.1700
+vdw         105               0.0000     0.0000
+vdw         106               2.9400     0.0610
+vdw         107               2.5000     0.0300
+vdw         108               3.5500     0.0700
+vdw         109               3.0700     0.1700
+vdw         110               0.0000     0.0000
+vdw         111               3.0700     0.1700
+vdw         112               0.0000     0.0000
+vdw         113               3.0700     0.1700
+vdw         114               0.0000     0.0000
+vdw         115               3.5000     0.0660
+vdw         116               3.5000     0.0660
+vdw         117               3.5000     0.0660
+vdw         118               2.5000     0.0300
+vdw         119               2.9000     0.1400
+vdw         120               3.5500     0.0760
+vdw         121               2.9000     0.1400
+vdw         122               2.9000     0.1400
+vdw         123               3.5000     0.0660
+vdw         124               3.5000     0.0660
+vdw         125               3.5000     0.0660
+vdw         126               3.5000     0.0660
+vdw         127               2.5000     0.0300
+vdw         128               2.9000     0.1400
+vdw         129               3.0700     0.1700
+vdw         130               0.0000     0.0000
+vdw         131               3.5000     0.0660
+vdw         132               2.5000     0.0300
+vdw         133               3.5000     0.0660
+vdw         134               2.5000     0.0300
+vdw         135               3.5000     0.0660
+vdw         136               2.5000     0.0300
+vdw         137               3.5000     0.0660
+vdw         138               2.5000     0.0300
+vdw         139               3.5000     0.0660
+vdw         140               3.5000     0.0660
+vdw         141               3.5500     0.0700
+vdw         142               3.5500     0.2500
+vdw         143               3.7000     0.2500
+vdw         144               3.5500     0.2500
+vdw         145               3.5500     0.2500
+vdw         146               0.0000     0.0000
+vdw         147               0.0000     0.0000
+vdw         148               3.5000     0.0660
+vdw         149               3.5000     0.0660
+vdw         150               3.5000     0.0660
+vdw         151               3.5000     0.0660
+vdw         152               3.5000     0.0660
+vdw         153               3.5000     0.0660
+vdw         154               3.5000     0.0660
+vdw         155               3.5000     0.0660
+vdw         156               3.5000     0.0660
+vdw         157               3.5000     0.0660
+vdw         158               3.5000     0.0660
+vdw         159               3.5000     0.0660
+vdw         160               3.5000     0.0660
+vdw         161               3.5000     0.0660
+vdw         162               3.5000     0.0660
+vdw         163               3.5500     0.0700
+vdw         164               3.5500     0.2500
+vdw         165               3.5000     0.0660
+vdw         166               3.5000     0.0660
+vdw         167               3.5000     0.0660
+vdw         168               3.4000     0.3000
+vdw         169               3.5500     0.0760
+vdw         170               3.5500     0.0700
+vdw         171               3.5000     0.0660
+vdw         172               3.5000     0.0660
+vdw         173               3.7500     0.1050
+vdw         174               3.7500     0.1050
+vdw         175               3.7500     0.1050
+vdw         176               3.7500     0.1050
+vdw         177               3.7500     0.1050
+vdw         178               2.9600     0.2100
+vdw         179               3.2500     0.1700
+vdw         180               3.2500     0.1700
+vdw         181               3.2500     0.1700
+vdw         182               0.0000     0.0000
+vdw         183               0.0000     0.0000
+vdw         184               3.5000     0.0660
+vdw         185               3.5000     0.0660
+vdw         186               3.5000     0.0660
+vdw         187               3.5000     0.0660
+vdw         188               3.5000     0.0660
+vdw         189               3.7500     0.1050
+vdw         190               2.9600     0.2100
+vdw         191               3.2500     0.1700
+vdw         192               0.0000     0.0000
+vdw         193               3.2500     0.1700
+vdw         194               3.7500     0.1050
+vdw         195               2.9600     0.2100
+vdw         196               0.0000     0.0000
+vdw         197               2.5000     0.0200
+vdw         198               3.5000     0.0660
+vdw         199               3.5000     0.0660
+vdw         200               3.5000     0.0660
+vdw         201               3.5000     0.0660
+vdw         202               3.5500     0.0700
+vdw         203               3.6500     0.1500
+vdw         204               3.2000     0.1700
+vdw         205               3.5500     0.0700
+vdw         206               3.4000     0.3000
+vdw         207               3.2500     0.1700
+vdw         208               3.5500     0.0700
+vdw         209               3.7500     0.1050
+vdw         210               2.9600     0.2100
+vdw         211               3.0000     0.1700
+vdw         212               0.0000     0.0000
+vdw         213               3.7500     0.1050
+vdw         214               2.9600     0.2100
+vdw         215               3.5000     0.0660
+vdw         216               3.5000     0.0660
+vdw         217               3.5000     0.0660
+vdw         218               3.5000     0.0660
+vdw         219               3.7500     0.1050
+vdw         220               2.9600     0.2100
+vdw         221               2.4200     0.0150
+vdw         222               3.7500     0.1050
+vdw         223               2.9600     0.2100
+vdw         224               2.4200     0.0150
+vdw         225               3.5000     0.0660
+vdw         226               3.5000     0.0660
+vdw         227               3.5000     0.0660
+vdw         228               3.5000     0.0660
+vdw         229               3.2500     0.1700
+vdw         230               3.2500     0.1700
+vdw         231               3.2500     0.1700
+vdw         232               0.0000     0.0000
+vdw         233               0.0000     0.0000
+vdw         234               3.5000     0.0660
+vdw         235               3.5000     0.0660
+vdw         236               3.5000     0.0660
+vdw         237               3.5000     0.0660
+vdw         238               3.5000     0.0660
+vdw         239               3.5000     0.0660
+vdw         240               3.5000     0.0660
+vdw         241               3.5000     0.0660
+vdw         242               3.5000     0.0660
+vdw         243               3.2500     0.1700
+vdw         244               0.0000     0.0000
+vdw         245               3.5500     0.0500
+vdw         246               3.2500     0.1700
+vdw         247               0.0000     0.0000
+vdw         248               3.5000     0.0660
+vdw         249               3.5000     0.0660
+vdw         250               3.5000     0.0660
+vdw         251               3.5000     0.0660
+vdw         252               3.2500     0.1700
+vdw         253               0.0000     0.0000
+vdw         254               3.2500     0.1700
+vdw         255               3.5000     0.0800
+vdw         256               3.2500     0.1700
+vdw         257               0.0000     0.0000
+vdw         258               3.5000     0.0800
+vdw         259               2.5000     0.0500
+vdw         260               3.5000     0.0800
+vdw         261               2.5000     0.0500
+vdw         262               3.2500     0.1700
+vdw         263               3.7500     0.1050
+vdw         264               3.2500     0.1700
+vdw         265               3.7500     0.1050
+vdw         266               3.5000     0.0800
+vdw         267               3.5000     0.0800
+vdw         268               0.0000     0.0000
+vdw         269               2.9600     0.2100
+vdw         270               0.0000     0.0000
+vdw         271               2.9600     0.2100
+vdw         272               2.5000     0.0500
+vdw         273               2.5000     0.0500
+vdw         274               3.5000     0.0800
+vdw         275               2.5000     0.0500
+vdw         276               3.2500     0.1700
+vdw         277               3.7500     0.1050
+vdw         278               3.2500     0.1700
+vdw         279               3.5000     0.0800
+vdw         280               3.5000     0.0800
+vdw         281               3.5000     0.0800
+vdw         282               0.0000     0.0000
+vdw         283               2.9600     0.2100
+vdw         284               3.2500     0.1700
+vdw         285               0.0000     0.0000
+vdw         286               0.0000     0.0000
+vdw         287               2.5000     0.0500
+vdw         288               2.5000     0.0500
+vdw         289               3.2500     0.1700
+vdw         290               3.5000     0.0800
+vdw         291               3.2500     0.1700
+vdw         292               3.5000     0.0800
+vdw         293               3.5000     0.0800
+vdw         294               3.5000     0.0800
+vdw         295               3.2500     0.1700
+vdw         296               3.5000     0.0800
+vdw         297               3.2500     0.1700
+vdw         298               2.5000     0.0500
+vdw         299               3.2500     0.1700
+vdw         300               0.0000     0.0000
+vdw         301               0.0000     0.0000
+vdw         302               2.5000     0.0500
+vdw         303               0.0000     0.0000
+vdw         304               3.2500     0.1700
+vdw         305               3.5000     0.0800
+vdw         306               3.2500     0.1700
+vdw         307               3.5000     0.0800
+vdw         308               3.5000     0.0800
+vdw         309               3.7500     0.1050
+vdw         310               0.0000     0.0000
+vdw         311               3.2500     0.1700
+vdw         312               0.0000     0.0000
+vdw         313               2.9600     0.2100
+vdw         314               3.5000     0.0800
+vdw         315               2.5000     0.0500
+vdw         316               3.5000     0.0800
+vdw         317               2.5000     0.0500
+vdw         318               3.5000     0.0800
+vdw         319               2.5000     0.0500
+vdw         320               3.2500     0.1700
+vdw         321               3.7500     0.1050
+vdw         322               3.2500     0.1700
+vdw         323               3.5000     0.0800
+vdw         324               3.5000     0.0800
+vdw         325               3.5000     0.0800
+vdw         326               0.0000     0.0000
+vdw         327               2.9600     0.2100
+vdw         328               0.0000     0.0000
+vdw         329               3.2500     0.1700
+vdw         330               0.0000     0.0000
+vdw         331               0.0000     0.0000
+vdw         332               2.5000     0.0500
+vdw         333               2.5000     0.0500
+vdw         334               3.5000     0.0800
+vdw         335               2.5000     0.0500
+vdw         336               3.7400     0.2000
+vdw         337               2.9600     0.2100
+vdw         338               3.0000     0.1700
+vdw         339               3.5500     0.0660
+vdw         340               3.5000     0.0800
+vdw         341               3.4000     0.3000
+vdw         342               3.5500     0.0760
+vdw         343               3.0500     0.7100
+vdw         344               4.0200     0.7100
+vdw         345               4.2800     0.7100
+vdw         346               4.8100     0.7100
+vdw         347               5.3400     0.0005
+vdw         348               2.8700     0.0005
+vdw         349               4.0700     0.0005
+vdw         350               5.1700     0.0005
+vdw         351               5.6000     0.0005
+vdw         352               6.2000     0.0005
+vdw         353             1.644471     0.875044
+vdw         354             2.412031     0.449657
+vdw         355             3.102688     0.118226
+vdw         356             3.816610     0.047096
+vdw         357               4.2000     0.3000
+vdw         358               2.5000     0.0500
+vdw         359               4.2500     0.5000
+vdw         360               4.2000     0.3000
+vdw         361               2.5000     0.0500
+vdw         362               3.1500     0.2500
+vdw         363               4.2000     0.3000
+vdw         364               2.5000     0.0500
+vdw         365               3.6500     0.1500
+vdw         366               3.4000     0.2500
+vdw         367               4.2000     0.3000
+vdw         368               2.5000     0.0500
+vdw         369               3.4000     0.2500
+vdw         370               2.5000     0.0500
+vdw         371               4.2000     0.3000
+vdw         372               2.5000     0.0500
+vdw         373               4.2000     0.3000
+vdw         374               2.5000     0.0500
+vdw         375               0.0000     0.0000
+vdw         376               3.2000     0.2500
+vdw         377               0.0000     0.0000
+vdw         378              2.81524     0.4000
+vdw         379              3.11815     0.2000
+vdw         380               2.9000     0.1400
+vdw         381               3.7400     0.2000
+vdw         382               3.1500     0.2000
+vdw         383               2.9000     0.1400
+vdw         384               3.5000     0.0660
+vdw         385               2.5000     0.0300
+vdw         386               3.7400     0.2000
+vdw         387               3.1500     0.2000
+vdw         388               2.9000     0.1400
+vdw         389               3.5000     0.0660
+vdw         390               2.5000     0.0300
+vdw         391               3.7400     0.2000
+vdw         392               3.1500     0.2000
+vdw         393               2.9000     0.1400
+vdw         394               3.5000     0.0660
+vdw         395               2.5000     0.0300
+vdw         396               3.5000     0.0660
+vdw         397               2.5000     0.0300
+vdw         398               3.5500     0.0700
+vdw         399               3.5000     0.0660
+vdw         400               2.5000     0.0300
+vdw         401               3.5500     0.0700
+vdw         402               3.5000     0.0660
+vdw         403               2.5000     0.0300
+vdw         404               3.5500     0.0700
+vdw         405               3.5000     0.0660
+vdw         406               3.7500     0.1050
+vdw         407               2.9600     0.2100
+vdw         408               3.0000     0.1700
+vdw         409               3.5000     0.0660
+vdw         410               2.4200     0.0150
+vdw         411               3.7500     0.1050
+vdw         412               3.7500     0.1050
+vdw         413               3.5500     0.0700
+vdw         414               3.0000     0.1700
+vdw         415               3.5500     0.2500
+vdw         416               2.9600     0.1700
+vdw         417               3.5000     0.0660
+vdw         418               2.5000     0.0300
+vdw         419               3.2500     0.1700
+vdw         420               0.0000     0.0000
+vdw         421               3.2500     0.1700
+vdw         422               0.0000     0.0000
+vdw         423               3.5000     0.0660
+vdw         424               2.5000     0.0300
+vdw         425               3.5000     0.0660
+vdw         426               2.5000     0.0300
+vdw         427               3.5000     0.0660
+vdw         428               2.5000     0.0300
+vdw         429               3.5500     0.0700
+vdw         430               3.5500     0.0700
+vdw         431               3.5000     0.0660
+vdw         432               3.5000     0.0660
+vdw         433               3.5000     0.0660
+vdw         434               3.5500     0.2500
+vdw         435               2.9600     0.1700
+vdw         436               3.5600     0.3950
+vdw         437               3.5600     0.3950
+vdw         438               2.9300     0.2800
+vdw         439               3.5000     0.0660
+vdw         440               3.5000     0.0660
+vdw         441               3.5500     0.0700
+vdw         442               3.5500     0.0700
+vdw         443               3.5500     0.0700
+vdw         444               3.2500     0.1700
+vdw         445               0.0000     0.0000
+vdw         446               3.5000     0.0660
+vdw         447               3.5500     0.0700
+vdw         448               3.5500     0.0700
+vdw         449               3.5500     0.0700
+vdw         450               3.5500     0.0700
+vdw         451               3.5500     0.0700
+vdw         452               3.2500     0.1700
+vdw         453               3.2500     0.1700
+vdw         454               0.0000     0.0000
+vdw         455               3.5500     0.0700
+vdw         456               3.5000     0.0660
+vdw         457               3.5000     0.0660
+vdw         458               3.5500     0.0760
+vdw         459               3.5500     0.0760
+vdw         460               3.5500     0.0700
+vdw         461               3.2500     0.1700
+vdw         462               3.5500     0.0700
+vdw         463               3.5500     0.0700
+vdw         464               3.5500     0.0700
+vdw         465               2.4200     0.0300
+vdw         466               2.4200     0.0300
+vdw         467               2.4200     0.0300
+vdw         468               3.2500     0.1700
+vdw         469               3.5500     0.0700
+vdw         470               2.4200     0.0300
+vdw         471               3.2500     0.1700
+vdw         472               3.5500     0.0700
+vdw         473               3.5500     0.0700
+vdw         474               3.5500     0.0700
+vdw         475               2.4200     0.0300
+vdw         476               2.4200     0.0300
+vdw         477               2.4200     0.0300
+vdw         478               3.2500     0.1700
+vdw         479               3.5500     0.0700
+vdw         480               3.5500     0.0700
+vdw         481               2.4200     0.0300
+vdw         482               2.4200     0.0300
+vdw         483               3.2500     0.1700
+vdw         484               3.5500     0.0700
+vdw         485               3.5500     0.0700
+vdw         486               0.0000     0.0000
+vdw         487               2.4200     0.0300
+vdw         488               2.4200     0.0300
+vdw         489               3.2500     0.1700
+vdw         490               3.2500     0.1700
+vdw         491               3.5500     0.0700
+vdw         492               3.5500     0.0700
+vdw         493               3.5500     0.0700
+vdw         494               0.0000     0.0000
+vdw         495               2.4200     0.0300
+vdw         496               2.4200     0.0300
+vdw         497               2.4200     0.0300
+vdw         498               3.2500     0.1700
+vdw         499               3.5500     0.0700
+vdw         500               3.2500     0.1700
+vdw         501               3.5500     0.0700
+vdw         502               3.5500     0.0700
+vdw         503               0.0000     0.0000
+vdw         504               2.4200     0.0300
+vdw         505               2.4200     0.0300
+vdw         506               2.4200     0.0300
+vdw         507               2.9000     0.1400
+vdw         508               3.5500     0.0700
+vdw         509               3.5500     0.0760
+vdw         510               2.4200     0.0300
+vdw         511               2.4200     0.0300
+vdw         512               2.9000     0.1400
+vdw         513               3.5500     0.0700
+vdw         514               3.2500     0.1700
+vdw         515               3.5500     0.0700
+vdw         516               3.5500     0.0700
+vdw         517               2.4200     0.0300
+vdw         518               2.4200     0.0300
+vdw         519               2.4200     0.0300
+vdw         520               2.9000     0.1400
+vdw         521               3.2500     0.1700
+vdw         522               3.5500     0.0700
+vdw         523               3.5500     0.0700
+vdw         524               3.5500     0.0700
+vdw         525               2.4200     0.0300
+vdw         526               2.4200     0.0300
+vdw         527               2.4200     0.0300
+vdw         528               3.2500     0.1700
+vdw         529               3.5500     0.0700
+vdw         530               3.5500     0.0700
+vdw         531               3.5500     0.0700
+vdw         532               3.5500     0.0700
+vdw         533               3.5500     0.0700
+vdw         534               3.5500     0.0700
+vdw         535               3.5500     0.0700
+vdw         536               3.5500     0.0700
+vdw         537               0.0000     0.0000
+vdw         538               2.4200     0.0300
+vdw         539               2.4200     0.0300
+vdw         540               2.4200     0.0300
+vdw         541               2.4200     0.0300
+vdw         542               2.4200     0.0300
+vdw         543               2.4200     0.0300
+vdw         544               3.2500     0.1700
+vdw         545               3.5500     0.0700
+vdw         546               3.5500     0.0700
+vdw         547               3.5500     0.0700
+vdw         548               3.5500     0.0700
+vdw         549               3.5500     0.0700
+vdw         550               3.5500     0.0700
+vdw         551               3.5500     0.0700
+vdw         552               3.5500     0.0700
+vdw         553               3.5500     0.0700
+vdw         554               2.4200     0.0300
+vdw         555               2.4200     0.0300
+vdw         556               2.4200     0.0300
+vdw         557               2.4200     0.0300
+vdw         558               2.4200     0.0300
+vdw         559               2.4200     0.0300
+vdw         560               2.4200     0.0300
+vdw         561               3.2500     0.1700
+vdw         562               3.5500     0.0700
+vdw         563               3.2500     0.1700
+vdw         564               3.5500     0.0700
+vdw         565               3.5500     0.0700
+vdw         566               3.5500     0.0700
+vdw         567               3.2500     0.1700
+vdw         568               3.5500     0.0700
+vdw         569               3.2500     0.1700
+vdw         570               2.4200     0.0300
+vdw         571               2.4200     0.0300
+vdw         572               2.4200     0.0300
+vdw         573               0.0000     0.0000
+vdw         574               3.5500     0.2500
+vdw         575               3.5500     0.0700
+vdw         576               3.2500     0.1700
+vdw         577               3.5500     0.0700
+vdw         578               3.5500     0.0700
+vdw         579               2.4200     0.0300
+vdw         580               2.4200     0.0300
+vdw         581               2.4200     0.0300
+vdw         582               3.2500     0.1700
+vdw         583               3.5500     0.0700
+vdw         584               2.4200     0.0300
+vdw         585               3.5500     0.0700
+vdw         586               3.5000     0.0660
+vdw         587               3.2500     0.1700
+vdw         588               3.5500     0.0700
+vdw         589               3.5500     0.0700
+vdw         590               3.5500     0.0700
+vdw         591               3.5500     0.0700
+vdw         592               3.5500     0.0700
+vdw         593               3.5500     0.0700
+vdw         594               2.4200     0.0300
+vdw         595               2.4200     0.0300
+vdw         596               2.4200     0.0300
+vdw         597               2.4200     0.0300
+vdw         598               3.2500     0.1700
+vdw         599               3.5500     0.0700
+vdw         600               3.2500     0.1700
+vdw         601               3.5500     0.0700
+vdw         602               3.5500     0.0700
+vdw         603               3.5000     0.0660
+vdw         604               2.4200     0.0300
+vdw         605               2.4200     0.0300
+vdw         606               2.4200     0.0300
+vdw         607               2.5000     0.0300
+vdw         608               3.5000     0.0660
+vdw         609               3.5000     0.0660
+vdw         610               3.5000     0.0660
+vdw         611               3.5000     0.0660
+vdw         612               3.5000     0.0660
+vdw         613               3.5000     0.0660
+vdw         614               3.5000     0.0660
+vdw         615               3.5000     0.0660
+vdw         616               3.5000     0.0660
+vdw         617               3.5000     0.0660
+vdw         618               3.5000     0.0660
+vdw         619               3.5000     0.0660
+vdw         620               3.5000     0.0660
+vdw         621               3.5000     0.0660
+vdw         622               3.5000     0.0660
+vdw         623               3.5500     0.2500
+vdw         624               0.0000     0.0000
+vdw         625               3.5500     0.0700
+vdw         626               3.7500     0.1050
+vdw         627               3.2500     0.1700
+vdw         628               3.5000     0.0660
+vdw         629               3.5000     0.0660
+vdw         630               3.5000     0.0660
+vdw         631               3.5500     0.0700
+vdw         632               3.5500     0.0700
+vdw         633               3.5500     0.0700
+vdw         634               3.5500     0.0700
+vdw         635               3.5500     0.0700
+vdw         636               3.5500     0.0700
+vdw         637               3.5500     0.2500
+vdw         638               3.4730     0.0540
+vdw         639               3.3000     0.0500
+vdw         640               3.3000     0.0500
+vdw         641               3.5500     0.0760
+vdw         642               3.5000     0.0660
+vdw         643               2.5000     0.0300
+vdw         644               3.7500     0.0600
+vdw         645               3.4730     0.0540
+vdw         646               3.3000     0.0500
+vdw         647               3.3000     0.0500
+vdw         648               2.9500     0.0400
+vdw         649               3.5500     0.0760
+vdw         650               3.4000     0.3000
+vdw         651               2.4200     0.0300
+vdw         652               3.5000     0.0660
+vdw         653               3.5000     0.0660
+vdw         654               3.5000     0.0660
+vdw         655               3.5500     0.0700
+vdw         656               2.4200     0.0300
+vdw         657               3.5500     0.0700
+vdw         658               2.4200     0.0300
+vdw         659               3.5500     0.0700
+vdw         660               2.8500     0.0610
+vdw         661               3.5500     0.0700
+vdw         662               2.8500     0.0610
+vdw         663               3.4700     0.4700
+vdw         664               3.9050     0.1180
+vdw         665               3.5500     0.0700
+vdw         666               3.2500     0.0620
+vdw         667               2.9400     0.0610
+vdw         668               3.5500     0.0700
+vdw         669               2.8500     0.0610
+vdw         670               3.5500     0.0700
+vdw         671               3.4700     0.4700
+vdw         672               3.5500     0.0700
+vdw         673               3.7500     0.6000
+vdw         674               3.5000     0.0660
+vdw         675               3.5500     0.2500
+vdw         676               3.5500     0.0700
+vdw         677               3.5500     0.0700
+vdw         678               3.5500     0.0700
+vdw         679               3.5500     0.0700
+vdw         680               3.5500     0.0700
+vdw         681               2.4200     0.0300
+vdw         682               2.4200     0.0300
+vdw         683               3.5500     0.0500
+vdw         684               3.2500     0.1700
+vdw         685               0.0000     0.0000
+vdw         686               0.0000     0.0000
+vdw         687               2.4200     0.0300
+vdw         688               3.5000     0.0660
+vdw         689               3.5000     0.0660
+vdw         690               3.2500     0.1700
+vdw         691               3.2500     0.1700
+vdw         692               3.2500     0.1700
+vdw         693               3.5500     0.0500
+vdw         694               3.2000     0.1700
+vdw         695               3.3000     0.0660
+vdw         696               3.3000     0.0660
+vdw         697               3.3000     0.0660
+vdw         698               3.3000     0.0660
+vdw         699               3.3000     0.0660
+vdw         700               2.5000     0.0150
+vdw         701               3.2500     0.1200
+vdw         702               2.9600     0.1700
+vdw         703               3.5000     0.0660
+vdw         704               2.5000     0.0150
+vdw         705               3.5000     0.0660
+vdw         706               3.5000     0.0660
+vdw         707               3.5000     0.0660
+vdw         708               3.2500     0.1200
+vdw         709               3.5500     0.0700
+vdw         710               3.3000     0.0660
+vdw         711               3.2500     0.1700
+vdw         712               2.9600     0.2100
+vdw         713               3.7500     0.1050
+vdw         714               3.0000     0.1700
+vdw         715               3.5000     0.0660
+vdw         716               3.5000     0.0660
+vdw         717               3.5000     0.0660
+vdw         718               2.4200     0.0150
+vdw         719               2.4200     0.0150
+vdw         720               2.4200     0.0150
+vdw         721               2.9000     0.1400
+vdw         722               3.7400     0.2000
+vdw         723               3.5000     0.0660
+vdw         724               3.5000     0.0660
+vdw         725               2.5000     0.0300
+vdw         726               3.7400     0.2000
+vdw         727               3.1181     0.0610
+vdw         728               3.1500     0.1700
+vdw         729               2.8600     0.2100
+vdw         730               3.3000     0.1700
+vdw         731               3.3000     0.1700
+vdw         732               3.3000     0.1700
+vdw         733               3.5000     0.0660
+vdw         734               3.5000     0.0660
+vdw         735               3.5000     0.0660
+vdw         736               3.5000     0.0660
+vdw         737               3.5000     0.0660
+vdw         738               3.5000     0.0660
+vdw         739               0.0000     0.0000
+vdw         740               0.0000     0.0000
+vdw         741               2.5000     0.0150
+vdw         742               3.5000     0.0660
+vdw         743               3.5000     0.0660
+vdw         744               3.5000     0.0660
+vdw         745               3.5000     0.0660
+vdw         746               3.5500     0.0700
+vdw         747               3.5500     0.0700
+vdw         748               3.5500     0.0700
+vdw         749               3.5000     0.0660
+vdw         750               3.5000     0.0660
+vdw         751               3.5000     0.0660
+vdw         752               3.5000     0.0660
+vdw         753               3.5000     0.0660
+vdw         754               3.5000     0.0660
+vdw         755               3.3000     0.0860
+vdw         756               2.4200     0.0150
+vdw         757               3.3000     0.2100
+vdw         758               3.3000     0.1350
+vdw         759               3.3000     0.1000
+vdw         760               2.5000     0.0150
+vdw         761               3.5000     0.0660
+vdw         762               3.5000     0.0660
+vdw         763               3.5000     0.0660
+vdw         764               3.1200     0.1700
+vdw         765               0.0000     0.0000
+vdw         766               3.2500     0.1700
+vdw         767               3.2500     0.1700
+vdw         768               3.2500     0.1700
+vdw         769               3.3000     0.2100
+vdw         770               3.2500     0.1700
+vdw         771               0.0000     0.0000
+vdw         772               3.5000     0.0660
+vdw         773               3.5000     0.0660
+vdw         774               3.5000     0.0660
+vdw         775               3.5000     0.0660
+vdw         776               3.5500     0.0700
+vdw         777               3.5500     0.0760
+vdw         778               3.5500     0.0700
+vdw         779               3.5500     0.0700
+vdw         780               2.5000     0.0300
+vdw         781               3.5000     0.0660
+vdw         782               3.7500     0.1050
+vdw         783               3.2500     0.1700
+vdw         784               2.9600     0.2100
+vdw         785               0.0000     0.0000
+vdw         786               2.9400     0.0610
+vdw         787               3.5000     0.0660
+vdw         788               2.5000     0.0300
+vdw         789               3.5000     0.0660
+vdw         790               3.5000     0.0660
+vdw         791               3.5000     0.0660
+vdw         792               3.5000     0.0660
+vdw         793               3.5000     0.0660
+vdw         794               3.5000     0.0970
+vdw         795               2.9500     0.0530
+vdw         796               3.2500     0.0620
+vdw         797               2.5000     0.0300
+vdw         798               3.5000     0.0660
+vdw         799               3.5000     0.0660
+vdw         800               3.4000     0.3000
+vdw         801               3.5000     0.0660
+vdw         802               2.5000     0.0300
+vdw         803               3.5000     0.0660
+vdw         804               3.5000     0.0660
+vdw         805               3.4700     0.4700
+vdw         806               3.5000     0.0660
+vdw         807               2.5000     0.0300
+vdw         808               3.5000     0.0660
+vdw         809               3.5000     0.0660
+vdw         810               2.9400     0.0610
+vdw         811               3.4000     0.3000
+vdw         812               3.4700     0.4700
+vdw         813               3.5500     0.0700
+vdw         814               2.9000     0.1400
+vdw         815               3.5000     0.0660
+vdw         816               2.9000     0.0600
+vdw         817               3.2500     0.1700
+vdw         818               3.5500     0.0700
+vdw         819               3.5000     0.0660
+vdw         820               3.7500     0.1050
+vdw         821               3.7500     0.1050
+vdw         822               2.9600     0.2100
+vdw         823               3.2500     0.1700
+vdw         824               0.0000     0.0000
+vdw         825               3.1200     0.1700
+vdw         826               0.0000     0.0000
+vdw         827               3.5000     0.0660
+vdw         828               3.5000     0.0660
+vdw         829               3.5500     0.0700
+vdw         830               3.5500     0.0700
+vdw         831               3.5500     0.0700
+vdw         832               3.5500     0.0700
+vdw         833               3.5500     0.0700
+vdw         834               1.9600     0.0125
+vdw         835               3.5000     0.0660
+vdw         836               3.5000     0.0660
+vdw         837               3.5000     0.0660
+vdw         838               3.7500     0.6000
+vdw         839               2.5000     0.0300
+vdw         840               3.2500     0.1700
+vdw         841               3.5500     0.0700
+vdw         842               3.5500     0.0700
+vdw         843               3.2500     0.1700
+vdw         844               3.5500     0.0700
+vdw         845               3.7500     0.1050
+vdw         846               2.9600     0.2100
+vdw         847               3.2500     0.1700
+vdw         848               3.5000     0.0660
+vdw         849               3.5000     0.0660
+vdw         850               3.5000     0.0660
+vdw         851               3.5000     0.0660
+vdw         852               2.4200     0.0150
+vdw         853               3.7500     0.1050
+vdw         854               2.9600     0.2100
+vdw         855               2.4200     0.0150
+vdw         856               3.5000     0.0660
+vdw         857               3.5000     0.0660
+vdw         858               3.5000     0.0660
+vdw         859               3.5000     0.0660
+vdw         860               3.5000     0.0660
+vdw         861               3.5000     0.0660
+vdw         862               3.5000     0.0660
+vdw         863               3.5000     0.0660
+vdw         864               3.5000     0.0660
+vdw         865               3.5000     0.0660
+vdw         866               4.0000     0.1000
+vdw         867               4.0000     0.1000
+vdw         868               4.0000     0.1000
+vdw         869               4.0000     0.1000
+vdw         870               2.5000     0.0300
+vdw         871               3.5000     0.0660
+vdw         872               3.5000     0.0660
+vdw         873               3.5000     0.0660
+vdw         874               3.5000     0.0660
+vdw         875               3.0800     0.7200
+vdw         876               4.1800     0.11779
+vdw         877               4.5100     0.0900
+vdw         878               5.1500     0.0700
+vdw         879               2.7000     0.018279
+vdw         880               3.3500     0.002772
+vdw         881               4.0600     0.000328
+vdw         882               4.3200     0.000171
+vdw         883               4.8200     0.000081
+vdw         884               2.9100     0.875044
+vdw         885               3.4700     0.449657
+vdw         886               3.8200     0.118226
+vdw         887               4.1800     0.047096
+vdw         888               3.5000     0.0660
+vdw         889               3.5000     0.0660
+vdw         890               3.5000     0.0660
+vdw         891               3.5000     0.0660
+vdw         892               2.5000     0.0300
+vdw         893               3.2500     0.1700
+vdw         894               3.5500     0.0700
+vdw         895               3.2500     0.1700
+vdw         896               3.5500     0.0700
+vdw         897               3.5500     0.0760
+vdw         898               3.5500     0.0760
+vdw         899               2.4200     0.0300
+vdw         900               3.3000     0.0860
+vdw         901               3.3000     0.0860
+vdw         902               3.3000     0.0860
+vdw         903               3.3000     0.0860
+vdw         904               3.3000     0.0860
+vdw         905               2.9600     0.2100
+vdw         906               3.5000     0.0660
+
+
+      ##################################
+      ##                              ##
+      ##  Bond Stretching Parameters  ##
+      ##                              ##
+      ##################################
+
+
+bond          1    2          367.00     1.3800
+bond          1    3          420.00     1.3570
+bond          1   13          367.00     1.3600
+bond          1   19          450.00     1.2790
+bond          1   25          300.00     0.3000
+bond          1   47          420.00     1.3400
+bond          1   48          420.00     1.3540
+bond          1   82          420.00     1.3540
+bond          1   83          420.00     1.3540
+bond          1   84          420.00     1.3540
+bond          1   87          420.00     1.3540
+bond          1   88          420.00     1.3540
+bond          1  108          461.00     1.5700
+bond          2    2          260.00     1.5260
+bond          2    3          317.00     1.5220
+bond          2    5          386.00     1.4250
+bond          2    6          260.00     1.5260
+bond          2   10          260.00     1.5260
+bond          2   11          317.00     1.5000
+bond          2   12          317.00     1.5100
+bond          2   13          260.00     1.5260
+bond          2   14          317.00     1.5000
+bond          2   15          222.00     1.8100
+bond          2   16          222.00     1.8100
+bond          2   20          320.00     1.4250
+bond          2   24          337.00     1.4490
+bond          2   44          382.00     1.4480
+bond          2   48          317.00     1.5100
+bond          2   51          260.00     1.5260
+bond          2   53          367.00     1.4710
+bond          2   55          337.00     1.4630
+bond          2   80          317.00     1.4950
+bond          3    3          350.00     1.5100
+bond          3    4          570.00     1.2290
+bond          3    5          450.00     1.3640
+bond          3    6          317.00     1.5220
+bond          3   10          317.00     1.5220
+bond          3   12          469.00     1.4000
+bond          3   13          317.00     1.5220
+bond          3   19          400.00     1.4440
+bond          3   20          214.00     1.3270
+bond          3   21          300.00     1.7900
+bond          3   24          490.00     1.3350
+bond          3   44          317.00     1.5220
+bond          3   46          340.00     1.0900
+bond          3   47          410.00     1.4440
+bond          3   48          400.00     1.4900
+bond          3   50          385.00     1.4600
+bond          3   52          656.00     1.2500
+bond          3   56          457.00     1.3580
+bond          3   57          418.00     1.3880
+bond          3   60          447.00     1.4190
+bond          3   65          300.00     1.9800
+bond          3   84          400.00     1.4900
+bond          3   86          385.00     1.4600
+bond          3  105          424.00     1.3830
+bond          3  107          490.00     1.3350
+bond          4   25          553.00     0.3000
+bond          4   64          525.00     1.4800
+bond          4   89          570.00     1.2290
+bond          4  110          700.00     1.1710
+bond          5    6          386.00     1.4250
+bond          5    7          553.00     0.9450
+bond          5   10          386.00     1.4250
+bond          5   13          320.00     1.4100
+bond          5   20          250.00     1.4700
+bond          5   24          400.00     1.3800
+bond          5   25          340.00     0.3000
+bond          5   44          320.00     1.4500
+bond          5   47          450.00     1.3700
+bond          5   48          450.00     1.3640
+bond          5   51          320.00     1.3800
+bond          5   64          230.00     1.6100
+bond          5   79          450.00     1.6700
+bond          5  106           94.00     1.8000
+bond          5  108          374.00     1.6400
+bond          6    6          260.00     1.5260
+bond          6   10          260.00     1.5260
+bond          6   11          317.00     1.5000
+bond          6   13          260.00     1.5260
+bond          6   14          317.00     1.5000
+bond          6   15          222.00     1.8100
+bond          6   16          222.00     1.8100
+bond          6   20          320.00     1.4250
+bond          6   24          337.00     1.4490
+bond          6   44          382.00     1.4480
+bond          6   47          317.00     1.5100
+bond          6   51          260.00     1.5260
+bond          6   53          367.00     1.4710
+bond          6   55          337.00     1.4630
+bond          6   79          222.00     1.8100
+bond          6  105          337.00     1.4750
+bond          7   20          553.00     0.9450
+bond          7   25          340.00     0.1000
+bond          9    9          530.00     1.3400
+bond          9   11          530.00     1.3400
+bond          9   14          530.00     1.3400
+bond         10   10          260.00     1.5260
+bond         10   11          317.00     1.5000
+bond         10   14          317.00     1.5000
+bond         10   20          320.00     1.4250
+bond         10   24          337.00     1.4490
+bond         10   44          382.00     1.4480
+bond         10  105          337.00     1.4750
+bond         11   11          530.00     1.3400
+bond         11   13          317.00     1.5000
+bond         11   14          530.00     1.3400
+bond         11   79          222.00     1.7600
+bond         12   12          469.00     1.4000
+bond         12   48          469.00     1.4000
+bond         12   60          469.00     1.4000
+bond         12   81          469.00     1.4000
+bond         13   13          268.00     1.5290
+bond         13   14          317.00     1.5000
+bond         13   15          222.00     1.8100
+bond         13   16          222.00     1.8100
+bond         13   18          390.00     1.4300
+bond         13   19          390.00     1.4700
+bond         13   20          320.00     1.4100
+bond         13   21          245.00     1.7810
+bond         13   22          340.00     1.7900
+bond         13   24          337.00     1.4490
+bond         13   25          340.00     0.3000
+bond         13   44          382.00     1.4480
+bond         13   46          340.00     1.0900
+bond         13   47          317.00     1.5100
+bond         13   48          317.00     1.5100
+bond         13   50          317.00     1.5100
+bond         13   51          268.00     1.5290
+bond         13   53          367.00     1.4710
+bond         13   55          337.00     1.4630
+bond         13   56          337.00     1.4490
+bond         13   57          337.00     1.4750
+bond         13   60          317.00     1.5100
+bond         13   64          212.00     1.8430
+bond         13   65          245.00     1.9450
+bond         13   66          200.00     2.1900
+bond         13   79          340.00     1.7700
+bond         13   80          317.00     1.4950
+bond         13   83          317.00     1.5040
+bond         13   84          317.00     1.5040
+bond         13   85          317.00     1.5040
+bond         13   87          317.00     1.4950
+bond         13   90          337.00     1.4490
+bond         13   91          280.00     1.5100
+bond         13   95          532.80     1.4600
+bond         13  101          382.00     1.4480
+bond         13  102          375.00     1.4900
+bond         13  104          212.00     1.8200
+bond         13  105          337.00     1.4750
+bond         13  107          337.00     1.4490
+bond         13  108          187.00     1.8600
+bond         13  109          317.00     1.5100
+bond         14   14          530.00     1.3400
+bond         15   17          274.00     1.3360
+bond         15   48          250.00     1.7400
+bond         16   16          166.00     2.0380
+bond         16   19          300.00     1.6850
+bond         16   24          250.00     1.7300
+bond         16   25          340.00     0.5000
+bond         16   47          250.00     1.7600
+bond         16   48          250.00     1.7600
+bond         16   61          250.00     1.7300
+bond         16   82          250.00     1.7600
+bond         16   84          250.00     1.7400
+bond         16   91          222.00     1.8100
+bond         16  108          144.00     2.1500
+bond         17   25          340.00     0.1000
+bond         18   18          550.00     1.1200
+bond         18   19          650.00     1.1570
+bond         18   48          400.00     1.4100
+bond         18   56          550.00     1.2400
+bond         19   19         1150.00     1.2100
+bond         19   21          330.00     1.6370
+bond         19   46          420.00     1.0800
+bond         19   47          400.00     1.4260
+bond         19   48          400.00     1.4510
+bond         19   50          400.00     1.4260
+bond         19   65          330.00     1.7840
+bond         19   88          400.00     1.4510
+bond         19   91          400.00     1.4510
+bond         20   20          250.00     1.4700
+bond         20   21          200.00     1.6900
+bond         20   24          320.00     1.4500
+bond         20   25          340.00     0.3000
+bond         20   44          320.00     1.4500
+bond         20   47          450.00     1.3700
+bond         20   48          450.00     1.3640
+bond         20   51          320.00     1.3800
+bond         20   60          340.00     1.3600
+bond         20   61          462.00     1.3990
+bond         20   64          230.00     1.6100
+bond         20   82          462.00     1.3570
+bond         20   84          340.00     1.3600
+bond         20  108          374.00     1.6400
+bond         21   25          300.00     0.3000
+bond         21   47          300.00     1.7250
+bond         21   48          300.00     1.7250
+bond         21   82          300.00     1.7250
+bond         21   83          300.00     1.7250
+bond         21   84          300.00     1.7250
+bond         21   87          300.00     1.7250
+bond         21   88          300.00     1.7250
+bond         21  108          223.00     2.0200
+bond         22   23          700.00     1.5300
+bond         22   25          340.00     0.5000
+bond         23   25          340.00     0.3000
+bond         23   79          700.00     1.4400
+bond         24   25          367.00     0.3000
+bond         24   45          434.00     1.0100
+bond         24   48          427.00     1.3810
+bond         24   59          427.00     1.3810
+bond         24   79          434.00     1.6700
+bond         24   84          427.00     1.3810
+bond         24   88          427.00     1.3810
+bond         24   91          337.00     1.4490
+bond         24  103          500.00     1.2700
+bond         24  106           40.00     2.0500
+bond         25   25          340.00     0.3000
+bond         25   44          340.00     0.3000
+bond         25   45          340.00     0.1000
+bond         25   46          340.00     0.3000
+bond         25   47          340.00     0.3000
+bond         25   48          367.00     0.3000
+bond         25   49          340.00     0.3000
+bond         25   53          340.00     0.3000
+bond         25   56          367.00     0.3000
+bond         25   61          367.00     0.3000
+bond         25   65          300.00     0.3000
+bond         25  103          340.00     0.1000
+bond         31   32          600.00     0.9572
+bond         31   33          900.00     0.1500
+bond         31  106           40.00     2.0500
+bond         34   35          529.60     0.9572
+bond         36   37          600.00     0.9572
+bond         36   38          900.00     0.1750
+bond         39   40          600.00     0.9572
+bond         39   41          900.00     0.7000
+bond         42   43          600.00     1.0000
+bond         44   44          350.00     1.4450
+bond         44   45          434.00     1.0100
+bond         44   48          481.00     1.3400
+bond         44   79          340.00     1.7700
+bond         44   91          382.00     1.4480
+bond         44  108          266.00     1.7400
+bond         45   53          434.00     1.0100
+bond         45   55          434.00     1.0100
+bond         45   56          434.00     1.0100
+bond         45   57          434.00     1.0100
+bond         45  101          434.00     1.0100
+bond         45  105          434.00     1.0100
+bond         45  108          166.00     1.4800
+bond         46   47          340.00     1.0800
+bond         46   50          340.00     1.0800
+bond         46   51          340.00     1.0900
+bond         46   80          340.00     1.0800
+bond         46   91          340.00     1.0880
+bond         46   95          532.80     1.0840
+bond         46  108          166.00     1.4800
+bond         46  109          340.00     1.0800
+bond         47   47          549.00     1.3400
+bond         47   48          427.00     1.4330
+bond         47   50          549.00     1.3400
+bond         47   57          448.00     1.3650
+bond         47   58          367.00     1.0800
+bond         47   65          300.00     1.9000
+bond         47   66          250.00     2.0800
+bond         47   86          385.00     1.4600
+bond         47   91          317.00     1.5100
+bond         47  105          448.00     1.3650
+bond         47  110          700.00     1.3050
+bond         48   48          469.00     1.4000
+bond         48   49          367.00     1.0800
+bond         48   50          427.00     1.4330
+bond         48   53          400.00     1.4500
+bond         48   55          481.00     1.3400
+bond         48   56          483.00     1.3390
+bond         48   57          427.00     1.3810
+bond         48   60          469.00     1.4040
+bond         48   61          414.00     1.3910
+bond         48   64          220.00     1.7800
+bond         48   65          300.00     1.8700
+bond         48   66          250.00     2.0800
+bond         48   79          340.00     1.7700
+bond         48   81          469.00     1.4000
+bond         48   84          546.00     1.3670
+bond         48   86          469.00     1.4000
+bond         48   88          469.00     1.4210
+bond         48   91          317.00     1.4900
+bond         48  101          382.00     1.3850
+bond         48  102          400.00     1.4600
+bond         48  109          427.00     1.4330
+bond         49   59          367.00     1.0800
+bond         49   62          340.00     1.0800
+bond         49   82          367.00     1.0800
+bond         49   83          367.00     1.0800
+bond         49   84          367.00     1.0800
+bond         49   85          367.00     1.0800
+bond         49   87          367.00     1.0800
+bond         49   88          367.00     1.0800
+bond         50   50          385.00     1.4600
+bond         50   56          457.00     1.2900
+bond         50   84          549.00     1.3650
+bond         50  109          385.00     1.4600
+bond         51  105          337.00     1.4750
+bond         52   64          525.00     1.4800
+bond         53   54          434.00     1.0100
+bond         54   55          434.00     1.0100
+bond         55   59          481.00     1.3400
+bond         55   82          481.00     1.3400
+bond         56   56          500.00     1.3200
+bond         56   59          502.00     1.3240
+bond         56   60          461.00     1.3540
+bond         56   82          461.00     1.3540
+bond         56   86          483.00     1.3390
+bond         56  103          550.00     1.2100
+bond         56  109          457.00     1.2900
+bond         57   60          436.00     1.3740
+bond         57   61          400.00     1.3490
+bond         57   62          440.00     1.3710
+bond         57   81          428.00     1.3800
+bond         57   82          477.00     1.3430
+bond         57   84          427.00     1.3810
+bond         57   85          427.00     1.3810
+bond         57   86          385.00     1.4400
+bond         58   83          367.00     1.0800
+bond         58   84          367.00     1.0800
+bond         59   63          367.00     1.0800
+bond         60   60          520.00     1.3700
+bond         60   61          414.00     1.3910
+bond         60   80          388.00     1.4590
+bond         60   81          447.00     1.4190
+bond         60   87          469.00     1.4240
+bond         60  105          436.00     1.3740
+bond         61   61          400.00     1.2800
+bond         61   62          529.00     1.3040
+bond         61   82          488.00     1.3350
+bond         61   83          410.00     1.3940
+bond         61   84          410.00     1.3940
+bond         61   88          410.00     1.3200
+bond         62   63          367.00     1.0800
+bond         62  105          440.00     1.3710
+bond         63   82          367.00     1.0800
+bond         64  108          108.00     2.2500
+bond         65   82          300.00     1.8700
+bond         65   83          300.00     1.8700
+bond         65   84          300.00     1.8700
+bond         65   87          300.00     1.8700
+bond         65   88          300.00     1.8700
+bond         65  108          151.00     2.1900
+bond         66   82          250.00     2.0800
+bond         66   83          250.00     2.0800
+bond         66   84          250.00     2.0800
+bond         66   87          250.00     2.0800
+bond         66   88          250.00     2.0800
+bond         66  108          108.00     2.4400
+bond         77   78          500.00     1.8000
+bond         80   84          546.00     1.3520
+bond         82   86          385.00     1.4600
+bond         82   87          520.00     1.3700
+bond         83   84          520.00     1.3700
+bond         83   86          385.00     1.4600
+bond         84   84          512.00     1.3750
+bond         84   86          385.00     1.4600
+bond         84   87          546.00     1.3670
+bond         84   88          520.00     1.3700
+bond         85   85          520.00     1.3700
+bond         86   86          385.00     1.4600
+bond         86   87          385.00     1.4600
+bond         86   88          385.00     1.4600
+bond         87   87          469.00     1.4240
+bond         87   88          469.00     1.4240
+bond         89   90          490.00     1.3350
+bond         89   91          317.00     1.5220
+bond         90   91          337.00     1.4490
+bond         91   91          260.00     1.5200
+bond        102  103          550.00     1.2250
+bond        108  108           94.00     2.3200
+bond        109  109          549.00     1.3450
+
+
+      ################################
+      ##                            ##
+      ##  Angle Bending Parameters  ##
+      ##                            ##
+      ################################
+
+
+angle        25    1   25      33.00     109.47
+angle         1    2    2      50.00     109.50
+angle         2    2    2      63.00     112.40
+angle         2    2    3      63.00     112.40
+angle         2    2    5      80.00     109.50
+angle         2    2    6      63.00     112.40
+angle         6    2    6      63.00     112.40
+angle         5    2    6      80.00     109.50
+angle         2    2   10      63.00     112.40
+angle         3    2   10      63.00     112.40
+angle         6    2   10      63.00     112.40
+angle        10    2   10      63.00     112.40
+angle         5    2   10      80.00     109.50
+angle        10    2   12      63.00     114.00
+angle         6    2   13      63.00     112.40
+angle        10    2   15      50.00     108.60
+angle         2    2   16      50.00     114.70
+angle        10    2   16      50.00     114.70
+angle         2    2   20      80.00     109.50
+angle         6    2   20      80.00     109.50
+angle        10    2   20      80.00     109.50
+angle         3    2   24      80.00     110.30
+angle         2    2   24      80.00     111.20
+angle         2    2   44      56.20     109.47
+angle         6    2   44      56.20     109.47
+angle        10    2   44      56.20     109.47
+angle        13    2   44      56.20     109.47
+angle         3    2   44      80.00     111.20
+angle         2    2   48      63.00     112.40
+angle        10    2   48      63.00     114.00
+angle         2    2   51      63.00     112.40
+angle         6    2   51      63.00     112.40
+angle         2    2   53      80.00     111.20
+angle         2    2   55      80.00     111.20
+angle        10    2   80      63.00     115.60
+angle         2    3    4      80.00     120.40
+angle         1    3    4      80.00     121.00
+angle         3    3    4      80.00     121.40
+angle         4    3    4      80.00     126.00
+angle         4    3    5      80.00     121.00
+angle         4    3    6      80.00     120.40
+angle         5    3   10      70.00     115.00
+angle         4    3   10      80.00     120.40
+angle         5    3   12      70.00     120.00
+angle        12    3   12      85.00     120.00
+angle         5    3   13      70.00     108.00
+angle        13    3   13      70.00     116.00
+angle         1    3   13      80.00     111.00
+angle         3    3   13      80.00     117.20
+angle         4    3   13      80.00     120.40
+angle        10    3   20      81.00     111.40
+angle        13    3   20      81.00     111.40
+angle         4    3   20      83.00     123.40
+angle        13    3   21      75.00     109.00
+angle         4    3   21      75.00     119.00
+angle        24    3   24      70.00     114.20
+angle         2    3   24      70.00     116.60
+angle         3    3   24      70.00     116.60
+angle         6    3   24      70.00     116.60
+angle        10    3   24      70.00     116.60
+angle        13    3   24      70.00     116.60
+angle         4    3   24      80.00     122.90
+angle        20    3   24      81.00     111.40
+angle        13    3   44      70.00     116.00
+angle         4    3   44      80.00     120.40
+angle        13    3   46      35.00     115.00
+angle        46    3   46      35.00     115.00
+angle         4    3   46      35.00     123.00
+angle        24    3   46      40.00     114.00
+angle         5    3   46      40.00     115.00
+angle        20    3   46      40.00     115.00
+angle        24    3   47      70.00     115.50
+angle         4    3   47      80.00     125.30
+angle        46    3   48      35.00     115.00
+angle        24    3   48      70.00     115.50
+angle        13    3   48      70.00     116.00
+angle         5    3   48      70.00     120.00
+angle         4    3   48      80.00     120.40
+angle        20    3   48      81.00     111.40
+angle        48    3   48      85.00     120.00
+angle        13    3   50      70.00     116.00
+angle        46    3   50      80.00     116.00
+angle         4    3   50      80.00     124.00
+angle        10    3   52      65.00     117.00
+angle         2    3   52      70.00     117.00
+angle         6    3   52      70.00     117.00
+angle        13    3   52      70.00     117.00
+angle        48    3   52      70.00     117.00
+angle         4    3   52      80.00     126.00
+angle        52    3   52      80.00     126.00
+angle        46    3   56      35.00     116.00
+angle        46    3   56      35.00     122.00
+angle         4    3   56      80.00     122.50
+angle        47    3   57      70.00     114.10
+angle        56    3   57      70.00     118.60
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+angle        13  108   20      60.00     100.00
+angle        20  108   20      60.00     110.00
+angle        13  108   21      35.00     110.50
+angle        45  108   45      35.00     109.50
+angle        13  108   45      35.00     110.50
+angle        46  108   46      35.00     109.50
+angle        13  108   46      35.00     110.50
+angle        13  108   65      35.00     110.50
+angle        13  108   66      35.00     110.50
+angle        13  108  108      50.00     112.00
+angle        46  109   48      35.00     123.30
+angle        46  109   50      35.00     120.00
+angle        13  109   50      70.00     124.00
+angle        46  109  109      35.00     120.00
+angle        13  109  109      70.00     124.00
+angle        50  109  109      70.00     124.00
+angle        48  109  109      85.00     117.00
+angle         4  110   47     160.00     180.00
+angle        47  110   47     160.00     180.00
+
+
+      ################################
+      ##                            ##
+      ##   Urey-Bradley Parameters  ##
+      ##                            ##
+      ################################
+
+
+ureybrad     35   34   35      38.25     1.5537
+
+
+      #####################################
+      ##                                 ##
+      ##  Improper Torsional Parameters  ##
+      ##                                 ##
+      #####################################
+
+
+imptors       0    0    3    4           21.000  180.0  2
+imptors       0    0    3   52           21.000  180.0  2
+imptors       0    0   24    0            5.000  180.0  2
+imptors       0    0   47    0           30.000  180.0  2
+imptors       0    0   48    0            5.000  180.0  2
+
+
+      ############################
+      ##                        ##
+      ##  Torsional Parameters  ##
+      ##                        ##
+      ############################
+
+
+    ###################################################################
+    ##                                                               ##
+    ##  Alternative Torsional Parameter Values for Use with OPLS-AA  ##
+    ##                                                               ##
+    ##  For some torsions, OPLS-AA has multiple possible parameter   ##
+    ##  values; the list below shows functional groups for which     ##
+    ##  these alternate (commented) values should be preferred; the  ##
+    ##  values are in the same order as in the full parameter list   ##
+    ##                                                               ##
+    ##    4    3    3   36      generic (default)                    ##
+    ##    4    3    3   36      dicarbonyls                          ##
+    ##   36    3    3   36      hydrocarbon (default)                ##
+    ##   36    3    3   36      dicarbonyls                          ##
+    ##   13    3    5    7      carboxylic acid (default)            ##
+    ##   13    3    5    7      1,2-diacid monoanion                 ##
+    ##    4    3   13   13      peptide (default)                    ##
+    ##    4    3   13   13      propanamide                          ##
+    ##    4    3   13   13      carboxylic acid                      ##
+    ##    4    3   13   13      dicarboxylic acid                    ##
+    ##    4    3   13   13      aldyhyde, ketone, acyl halide        ##
+    ##    4    3   13   13      1,2-diacid monoanion                 ##
+    ##    5    3   13   13      carboxylic acid (default)            ##
+    ##    5    3   13   13      dicarboxylic acid                    ##
+    ##   35    3   13   13      peptide psi' (default)               ##
+    ##   35    3   13   13      propanamide                          ##
+    ##   35    3   13   13      beta-3-peptide, last psi             ##
+    ##    4    3   29   13      esters (default)                     ##
+    ##    4    3   29   13      benzoic esters                       ##
+    ##    7    5   13   13      alcohols (default)                   ##
+    ##    7    5   13   13      trifluoroethanol                     ##
+    ##    7    5   13   13      hexopyranoses                        ##
+    ##    7    5   13   36      alcohols (default)                   ##
+    ##    7    5   13   36      axial cyclohexanol                   ##
+    ##    7    5   13   36      trifluoroethanol                     ##
+    ##    0   13   13   13      alcohols, ethers (default)           ##
+    ##    0   13   13   13      hexopyranoses                        ##
+    ##    3   13   13    3      dicarboxylic acid (default)          ##
+    ##    3   13   13    3      1,2-diacid monoanion                 ##
+    ##    3   13   13   13      butanamide (default)                 ##
+    ##    3   13   13   13      carboxylate ion                      ##
+    ##    3   13   13   13      aldyhyde, ketone, acyl halide        ##
+    ##    3   13   13   36      all carbonyls (default)              ##
+    ##    3   13   13   36      dicarboxylic acid                    ##
+    ##    3   13   13   36      aldehyde, ketone, acyl halide        ##
+    ##    5   13   13    5      diols only (default)                 ##
+    ##    5   13   13    5      triols only                          ##
+    ##    5   13   13    5      hexopyranoses                        ##
+    ##   13   13   13   13      hydrocarbon (default)                ##
+    ##   13   13   13   13      perfluoroalkane                      ##
+    ##   13   13   13   35      peptide chi-1 (default)              ##
+    ##   13   13   13   35      N-propylformamide                    ##
+    ##   36   13   13   69      generic (default)                    ##
+    ##   36   13   13   69      sulfone                              ##
+    ##   13   13   33   13      amine (default)                      ##
+    ##   13   13   33   13      exocyclic amine                      ##
+    ##   13   13   33   13      exocyclic 1,4-diamine                ##
+    ##   13   13   33   34      amine (default)                      ##
+    ##   13   13   33   34      azetidine, 4-ring                    ##
+    ##   13   13   33   34      pyrrolidine, 5-ring                  ##
+    ##   13   13   33   34      cyclic amine                         ##
+    ##   13   13   33   34      cyclic 1,4-diamine                   ##
+    ##   13   13   35    3      peptide phi' (default)               ##
+    ##   13   13   35    3      N-ethylformamide                     ##
+    ##   13   13   35    3      beta-3-peptide, first theta tors     ##
+    ##   13   13   35   13      proline, CD-N-CA-CB (default)        ##
+    ##   13   13   35   13      proline, CG-CD-N-CA                  ##
+    ##   36   13   35    3      peptide phi'' (default)              ##
+    ##   36   13   35    3      N-methylformamide                    ##
+    ##   13   13   47    0      imidazole, indole, purine (default)  ##
+    ##   13   13   47    0      nucleoside chi                       ##
+    ##   13   13   47   52      nucleoside (default)                 ##
+    ##   13   13   47   52      imidazole, indole, purine            ##
+    ##   29   13   47    0      imidazole, indole, purine (default)  ##
+    ##   29   13   47    0      nucleoside chi                       ##
+    ##   29   13   95   52      nucleoside (default)                 ##
+    ##   29   13   95   52      imidazole, indole, purine            ##
+    ##   13   13   97   13      generic (default)                    ##
+    ##   13   13   97   13      generic                              ##
+    ##   17   15   38    0      aromatic thiol (default)             ##
+    ##   17   15   38    0      aromatic thiol, N-C-S-H              ##
+    ##   13   29   54   42      phosphonates (default)               ##
+    ##   13   29   54   42      dimethyl phosphate                   ##
+    ##   34   35   72   16      diaryl amine (default)               ##
+    ##   34   35   72   16      aniline-like                         ##
+    ##   34   35   72   29      diaryl amine (default)               ##
+    ##   34   35   72   29      aniline-like                         ##
+    ##   13   40   40   37      diene (default)                      ##
+    ##   13   40   40   37      2-methyl-1,3-butadiene               ##
+    ##    0   46   72    0      generic (default)                    ##
+    ##    0   46   72    0      generic                              ##
+    ##    0   47   72    0      generic (default)                    ##
+    ##    0   47   72    0      generic                              ##
+    ##    0   47   74    0      generic (default)                    ##
+    ##    0   47   74    0      generic                              ##
+    ##    0   47   74    0      generic                              ##
+    ##    0   51   72    0      generic (default)                    ##
+    ##    0   51   72    0      HA-CR-NB-?? or N?-CR-NB-??           ##
+    ##    0   72   77    0      generic (default)                    ##
+    ##    0   72   77    0      biphenyl-like, N-C-C-C               ##
+    ##                                                               ##
+    ###################################################################
+
+
+torsion       0    2    2    2     -2.500 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       0    2    2    6     -2.500 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       1    2    2    2     -2.000 0.0 1   0.700 180.0 2   3.000 0.0 3
+torsion       1    2    2    6     -2.000 0.0 1   0.700 180.0 2   3.000 0.0 3
+torsion       2    2    2    2     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       2    2    2    6     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       2    2    2   10     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       2    2    2   13     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       2    2    2   65     -2.000 0.0 1   0.500 180.0 2   3.250 0.0 3
+torsion       6    2    2    6     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       6    2    2   65     -2.000 0.0 1   0.500 180.0 2   3.250 0.0 3
+torsion      10    2    2   10     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       2    2    5    7      0.300 0.0 1   0.000 180.0 2   1.300 0.0 3
+torsion       6    2    5    7      0.300 0.0 1   0.000 180.0 2   1.300 0.0 3
+torsion      10    2    5    7      0.300 0.0 1   0.000 180.0 2   1.300 0.0 3
+torsion       0    2   10    2     -2.500 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       2    2   10    2     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       2    2   13    2     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       6    2   20    2     -7.400 0.0 1   3.000 180.0 2   1.800 0.0 3
+torsion       6    2   20    6     -8.400 0.0 1   3.000 180.0 2   1.800 0.0 3
+torsion       4    3    3    4      1.600 0.0 1   3.200 180.0 2   0.000 0.0 3
+torsion       4    3    3   13      0.000 0.0 1   0.500 180.0 2   0.000 0.0 3
+torsion       4    3    3   24      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3    3   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+#torsion      4    3    3   36      0.000 0.0 1   0.200 180.0 2   0.000 0.0 3
+torsion      13    3    3   13      0.700 0.0 1  -1.500 180.0 2   0.000 0.0 3
+torsion      13    3    3   24     -0.500 0.0 1   0.200 180.0 2   0.000 0.0 3
+torsion      13    3    3   46      0.800 0.0 1  -0.760 180.0 2   0.000 0.0 3
+torsion      24    3    3   46     -0.900 0.0 1   0.300 180.0 2   0.000 0.0 3
+torsion      46    3    3   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+#torsion     36    3    3   36      0.800 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       3    3    5    7      3.000 0.0 1   5.500 180.0 2   0.000 0.0 3
+torsion       4    3    5    7      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion      13    3    5    7      1.500 0.0 1   5.500 180.0 2   0.000 0.0 3
+#torsion     13    3    5    7      3.200 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      24    3    5    7     -2.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion      46    3    5    7      1.500 0.0 1   5.500 180.0 2   0.000 0.0 3
+torsion      48    3    5    7      4.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion       1    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       1    3   13   46      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
+torsion       3    3   13   46      0.000 0.0 1   0.000 180.0 2   0.085 0.0 3
+torsion       4    3   13    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+#torsion      4    3   13   13      0.000 0.0 1   1.166 180.0 2   0.000 0.0 3
+#torsion      4    3   13   13      0.000 0.0 1   0.546 180.0 2   0.000 0.0 3
+#torsion      4    3   13   13     -0.750 0.0 1  -0.550 180.0 2  -0.250 0.0 3
+#torsion      4    3   13   13     -0.277 0.0 1   1.228 180.0 2  -0.694 0.0 3
+#torsion      4    3   13   13     -1.000 0.0 1  -1.900 180.0 2  -0.900 0.0 3
+torsion       4    3   13   21     -0.650 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   13   44      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
+torsion       4    3   13   24      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   13   48      0.000 0.0 1   0.546 180.0 2   0.000 0.0 3
+torsion       5    3   13   13      0.000 0.0 1   1.412 180.0 2   0.000 0.0 3
+#torsion      5    3   13   13      1.000 0.0 1   0.546 180.0 2   0.450 0.0 3
+torsion       5    3   13   44      5.260 0.0 1   0.820 180.0 2   0.000 0.0 3
+torsion       5    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      13    3   13   13      1.454 0.0 1  -0.144 180.0 2  -0.775 0.0 3
+torsion      13    3   13   46      0.000 0.0 1   0.000 180.0 2   0.275 0.0 3
+torsion      20    3   13   13      0.000 0.0 1   0.000 180.0 2  -0.553 0.0 3
+torsion      20    3   13   46      0.000 0.0 1   0.000 180.0 2   0.132 0.0 3
+torsion      21    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      21    3   13   46      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
+torsion      24    3   13   13      1.173 0.0 1   0.189 180.0 2  -1.200 0.0 3
+#torsion     35    3   13   13      3.250 0.0 1  -0.402 180.0 2  -0.136 0.0 3
+#torsion     35    3   13   13      3.260 0.0 1   0.440 180.0 2   0.600 0.0 3
+torsion      24    3   13   21      0.650 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      24    3   13   24      1.816 0.0 1   1.222 180.0 2   1.581 0.0 3
+torsion      24    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      46    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      46    3   13   46      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
+torsion      48    3   13   46      0.000 0.0 1   0.000 180.0 2   0.275 0.0 3
+torsion      52    3   13   13      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
+torsion      52    3   13   44      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
+torsion      52    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      65    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      65    3   13   46      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
+torsion     107    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   20   13      0.000 0.0 1   5.124 180.0 2   0.000 0.0 3
+#torsion      4    3   29   13      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion       4    3   20   48      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion      13    3   20   13      4.669 0.0 1   5.124 180.0 2   0.000 0.0 3
+torsion      13    3   20   48      1.500 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion      24    3   20   13     -2.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion      46    3   20   13      4.669 0.0 1   5.124 180.0 2   0.000 0.0 3
+torsion      48    3   20   13      4.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion       3    3   24   13      0.400 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion       3    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion       4    3   24    5      0.000 0.0 1   6.603 180.0 2   0.000 0.0 3
+torsion       4    3   24   13      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       4    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion       4    3   24   47      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       4    3   24   48      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       4    3   24   91      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       5    3   24   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       5    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      13    3   24    5      4.542 0.0 1   6.603 180.0 2   1.045 0.0 3
+torsion      13    3   24   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      13    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      13    3   24   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      20    3   24   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      20    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      24    3   24    3      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      24    3   24   13      4.600 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      24    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      46    3   24   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      46    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      47    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      48    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      48    3   24   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      48    3   24   84      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      48    3   24   87      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      84    3   24   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      84    3   24   84      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      84    3   24   87      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      87    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      87    3   24   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      87    3   24   84      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      87    3   24   87      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       0    3   47   13      0.900 0.0 1   0.230 180.0 2  -0.505 0.0 3
+torsion       4    3   47   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   47   47      2.500 0.0 1   6.000 180.0 2   0.000 0.0 3
+torsion       5    3   47   47      3.200 0.0 1  -3.000 180.0 2   0.000 0.0 3
+torsion      24    3   47   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      24    3   47   47      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion     107    3   47   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion     107    3   47   47      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
+torsion       5    3   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
+torsion      13    3   48   48      0.000 0.0 1   0.200 180.0 2   0.000 0.0 3
+torsion      20    3   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
+torsion      24    3   48   48      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
+torsion      46    3   48   48      0.000 0.0 1   0.200 180.0 2   0.000 0.0 3
+torsion       0    3   50   13      0.900 0.0 1   0.230 180.0 2  -0.505 0.0 3
+torsion       4    3   50   47      2.500 0.0 1   6.000 180.0 2   0.000 0.0 3
+torsion       5    3   50   47      3.200 0.0 1  -3.000 180.0 2   0.000 0.0 3
+torsion      13    3   50   47      0.800 0.0 1  -3.000 180.0 2   0.000 0.0 3
+torsion      13    3   56    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      13    3   56   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      46    3   56    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      46    3   56   45      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion       0    3   60    0      0.000 0.0 1   7.000 180.0 2   0.000 0.0 3
+torsion       4    3   60    0      0.000 0.0 1   7.000 180.0 2   0.000 0.0 3
+torsion       4    3   82    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   82   57      2.000 0.0 1   1.000 180.0 2   0.000 0.0 3
+torsion       4    3   82   61      0.000 0.0 1   1.000 180.0 2   0.000 0.0 3
+torsion      82    3   82   57     -2.000 0.0 1   1.000 180.0 2   0.000 0.0 3
+torsion      82    3   82   61      0.000 0.0 1   1.000 180.0 2   0.000 0.0 3
+torsion       4    3   84   20     -0.750 0.0 1   1.500 180.0 2   0.000 0.0 3
+torsion       4    3   84   87      0.750 0.0 1   1.500 180.0 2   0.000 0.0 3
+torsion      84    3   84   20      0.000 0.0 1   1.500 180.0 2   0.000 0.0 3
+torsion      84    3   84   87      0.000 0.0 1   1.500 180.0 2   0.000 0.0 3
+torsion      48    3   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion       0    3   87    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       4    3   87   84      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
+torsion       4    3   87   87      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
+torsion      24    3   87   84      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
+torsion      24    3   87   87      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
+torsion       4    3  107   13      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      13    3  107   13      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion       4    3  109  109      2.500 0.0 1   6.000 180.0 2   0.000 0.0 3
+torsion       5    3  109  109      3.200 0.0 1  -3.000 180.0 2   0.000 0.0 3
+torsion       0    4  106    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   10    2      0.300 0.0 1   0.000 180.0 2   0.500 0.0 3
+torsion       7    5   10    6      0.300 0.0 1   0.000 180.0 2   0.500 0.0 3
+torsion       7    5   13    2      0.000 0.0 1   0.000 180.0 2   0.200 0.0 3
+torsion       7    5   13    6      0.000 0.0 1   0.000 180.0 2   0.200 0.0 3
+torsion       7    5   13   13     -0.356 0.0 1  -0.174 180.0 2   0.492 0.0 3
+#torsion      7    5   13   13      4.478 0.0 1  -2.175 180.0 2   0.000 0.0 3
+#torsion      7    5   13   13      2.674 0.0 1  -2.883 180.0 2   1.026 0.0 3
+torsion       7    5   13   46      0.000 0.0 1   0.000 180.0 2   0.352 0.0 3
+#torsion      7    5   13   36     -2.589 0.0 1  -1.123 180.0 2   0.270 0.0 3
+#torsion      7    5   13   36      0.000 0.0 1   0.000 180.0 2   0.476 0.0 3
+torsion       7    5   13   47     -0.900 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   13   48     -0.900 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   13   50     -0.900 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   44   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+torsion       7    5   44   45      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+torsion       7    5   24    3      5.519 0.0 1  -6.700 180.0 2   0.581 0.0 3
+torsion       7    5   24   45      2.722 0.0 1  -5.154 180.0 2   0.000 0.0 3
+torsion       7    5   47   47      0.000 0.0 1   1.682 180.0 2   0.000 0.0 3
+torsion       7    5   48   48      0.000 0.0 1   1.682 180.0 2   0.000 0.0 3
+torsion       7    5   51   20     -1.257 0.0 1  -1.806 180.0 2   0.003 0.0 3
+torsion       7    5   56    3      3.000 0.0 1   3.000 180.0 2   0.000 0.0 3
+torsion       7    5   64    4      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   64    5      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   79   13     -0.750 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   79   23      0.750 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   79   48      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   13   13    3     -4.344 0.0 1  -1.714 180.0 2   0.000 0.0 3
+torsion       0   13   13   13      1.711 0.0 1  -0.500 180.0 2   0.663 0.0 3
+#torsion      0   13   13   13     -1.336 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   13   13   24      1.428 0.0 1   0.086 180.0 2   0.029 0.0 3
+torsion       1   13   13    1     -2.500 0.0 1   0.000 180.0 2   0.250 0.0 3
+torsion       1   13   13    5      0.000 0.0 1   0.000 180.0 2   0.540 0.0 3
+torsion       1   13   13   13      0.300 0.0 1  -0.400 180.0 2   0.400 0.0 3
+torsion       1   13   13   46      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
+torsion       3   13   13    3     -0.550 0.0 1   0.000 180.0 2   1.000 0.0 3
+#torsion      3   13   13    3      0.800 0.0 1   0.000 180.0 2   0.900 0.0 3
+torsion       3   13   13    5     -6.180 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       3   13   13   13     -2.060 0.0 1  -0.313 180.0 2   0.315 0.0 3
+#torsion      3   13   13   13     -3.185 0.0 1  -0.825 180.0 2   0.493 0.0 3
+#torsion      3   13   13   13     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
+torsion       3   13   13   15     -4.344 0.0 1  -1.714 180.0 2   0.000 0.0 3
+torsion       3   13   13   16     -4.344 0.0 1  -1.714 180.0 2   0.000 0.0 3
+torsion       3   13   13   24     -9.000 0.0 1   2.000 180.0 2   0.800 0.0 3
+torsion       3   13   13   46      0.000 0.0 1   0.000 180.0 2  -0.100 0.0 3
+#torsion      3   13   13   36      0.000 0.0 1   0.000 180.0 2   0.074 0.0 3
+#torsion      3   13   13   36      0.000 0.0 1   0.000 180.0 2  -0.076 0.0 3
+torsion       3   13   13   48     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
+torsion       3   13   13   80     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
+torsion       5   13   13    5      9.508 0.0 1   0.000 180.0 2   0.000 0.0 3
+#torsion      5   13   13    5     12.234 0.0 1   0.000 180.0 2   0.000 0.0 3
+#torsion      5   13   13    5      9.066 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       5   13   13   13     -1.552 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       5   13   13   20      4.319 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       5   13   13   44      8.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       5   13   13   24      6.280 0.0 1  -1.467 180.0 2   2.030 0.0 3
+torsion       5   13   13   46      0.000 0.0 1   0.000 180.0 2   0.468 0.0 3
+torsion      13   13   13   13      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
+#torsion   13   13   13   13  6.622 0. 1 0.948 180. 2 -1.388 0. 3 -2.118 180. 4
+torsion      13   13   13   15      1.262 0.0 1  -0.198 180.0 2   0.465 0.0 3
+torsion      13   13   13   16      2.619 0.0 1  -0.620 180.0 2   0.258 0.0 3
+torsion      13   13   13   19      0.000 0.0 1  -0.650 180.0 2   0.000 0.0 3
+torsion      13   13   13   21      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
+torsion      13   13   13   44      2.392 0.0 1  -0.674 180.0 2   0.550 0.0 3
+torsion      13   13   13   24      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
+#torsion     13   13   13   35      1.964 0.0 1   0.000 180.0 2   0.659 0.0 3
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+torsion      13   13   13   51      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
+torsion      13   13   13   53      2.732 0.0 1  -0.229 180.0 2   0.485 0.0 3
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+torsion      13   13   13   66      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
+torsion      13   13   13   79      1.262 0.0 1  -0.198 180.0 2   0.465 0.0 3
+torsion      13   13   13  107      1.964 0.0 1   0.000 180.0 2   0.659 0.0 3
+torsion      13   13   13  108      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      15   13   13   46      0.000 0.0 1   0.000 180.0 2   0.452 0.0 3
+torsion      16   13   13   46      0.000 0.0 1   0.000 180.0 2   0.452 0.0 3
+torsion      19   13   13   46      0.000 0.0 1   0.000 180.0 2   0.366 0.0 3
+torsion      20   13   13   20     -0.550 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      20   13   13   46      0.000 0.0 1   0.000 180.0 2   0.468 0.0 3
+torsion      21   13   13   21     -0.250 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      21   13   13   44      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      21   13   13   46      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
+torsion      44   13   13   44     11.035 0.0 1  -0.968 180.0 2   0.270 0.0 3
+torsion      44   13   13   46     -1.013 0.0 1  -0.709 180.0 2   0.473 0.0 3
+torsion      44   13   13   48     -0.800 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      24   13   13   46      0.000 0.0 1   0.000 180.0 2   0.464 0.0 3
+torsion      24   13   13   48      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
+torsion      24   13   13   80      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
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+torsion      46   13   13   79      0.000 0.0 1   0.000 180.0 2   0.452 0.0 3
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+torsion      48   13   13   53      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion     108   13   13  108      5.200 0.0 1  -0.500 180.0 2   0.000 0.0 3
+torsion      13   13   15   17     -0.759 0.0 1  -0.282 180.0 2   0.680 0.0 3
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+torsion      13   13   16   13      0.925 0.0 1  -0.576 180.0 2   0.677 0.0 3
+torsion      13   13   16   16      1.941 0.0 1  -0.836 180.0 2   0.935 0.0 3
+torsion      46   13   16   13      0.000 0.0 1   0.000 180.0 2   0.647 0.0 3
+torsion      46   13   16   16      0.000 0.0 1   0.000 180.0 2   0.558 0.0 3
+torsion      46   13   16   48      0.000 0.0 1   0.000 180.0 2   0.647 0.0 3
+torsion       0   13   18   19      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
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+torsion       0   13   19   18      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
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+torsion      13   13   19   19      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
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+torsion       0   13   20   13     -0.521 0.0 1  -2.018 180.0 2   1.996 0.0 3
+torsion      56   13   20   13     -0.500 0.0 1  -1.500 180.0 2   1.000 0.0 3
+torsion      57   13   20   13     -0.500 0.0 1  -1.500 180.0 2   1.000 0.0 3
+torsion      13   13   20    3     -1.220 0.0 1  -0.126 180.0 2   0.422 0.0 3
+torsion      13   13   20   13      0.650 0.0 1  -0.250 180.0 2   0.670 0.0 3
+torsion      13   13   20   64     -1.420 0.0 1  -0.620 180.0 2   0.100 0.0 3
+torsion      46   13   20    0      0.000 0.0 1   0.000 180.0 2   0.760 0.0 3
+torsion      46   13   20    3      0.000 0.0 1   0.000 180.0 2   0.198 0.0 3
+torsion      46   13   20   47      0.000 0.0 1   0.000 180.0 2   0.760 0.0 3
+torsion      46   13   20   48      0.000 0.0 1   0.000 180.0 2   0.760 0.0 3
+torsion      46   13   20   51      0.000 0.0 1   0.000 180.0 2   0.760 0.0 3
+torsion      46   13   20   64      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+torsion      13   13   44   13      0.416 0.0 1  -0.128 180.0 2   0.695 0.0 3
+#torsion     13   13   33   13      1.536 0.0 1  -0.128 180.0 2   0.695 0.0 3
+#torsion     13   13   33   13      1.464 0.0 1  -0.128 180.0 2   0.695 0.0 3
+torsion      13   13   44   45     -0.190 0.0 1  -0.417 180.0 2   0.418 0.0 3
+#torsion     13   13   33   34      0.000 0.0 1   4.000 180.0 2   0.000 0.0 3
+#torsion     13   13   33   34      0.200 0.0 1  -0.417 180.0 2   0.418 0.0 3
+#torsion     13   13   33   34      0.819 0.0 1  -0.417 180.0 2   0.418 0.0 3
+#torsion     13   13   33   34      1.522 0.0 1  -0.417 180.0 2   0.418 0.0 3
+torsion      46   13   44   13      0.000 0.0 1   0.000 180.0 2   0.560 0.0 3
+torsion      46   13   44   45      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
+torsion      46   13   44   48      0.000 0.0 1   0.000 180.0 2   0.560 0.0 3
+torsion       0   13   24   45      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       3   13   24    3     -2.365 0.0 1   0.912 180.0 2  -0.850 0.0 3
+torsion       3   13   24   13     -1.737 0.0 1   1.251 180.0 2  -3.501 0.0 3
+torsion       3   13   24   45      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      13   13   24    3      0.000 0.0 1   0.462 180.0 2   0.000 0.0 3
+#torsion     13   13   35    3     -1.396 0.0 1  -0.427 180.0 2   0.000 0.0 3
+#torsion     13   13   35    3      1.130 0.0 1  -1.420 180.0 2   0.440 0.0 3
+torsion      13   13   24   13      4.753 0.0 1  -0.734 180.0 2   0.000 0.0 3
+#torsion     13   13   35   13      2.859 0.0 1   2.058 180.0 2 -11.266 0.0 3
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+torsion      13   13   24   59      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      13   13   24   79      2.929 0.0 1  -2.533 180.0 2   0.497 0.0 3
+torsion      13   13   24   91      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      46   13   24    3      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+#torsion     36   13   35    3      0.000 0.0 1   0.000 180.0 2  -0.139 0.0 3
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+torsion      46   13   24   45      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      46   13   24   48      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      46   13   24   79      1.362 0.0 1  -1.457 180.0 2   0.149 0.0 3
+torsion      48   13   24   59      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   13   47   13      1.711 0.0 1  -0.500 180.0 2   0.663 0.0 3
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+torsion       0   13   47   47      0.500 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   13   47   50      0.500 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       1   13   47   47      0.500 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      13   13   47   13      2.817 0.0 1  -0.169 180.0 2   0.543 0.0 3
+torsion      13   13   47   47      0.346 0.0 1   0.405 180.0 2  -0.904 0.0 3
+torsion      13   13   47   50      0.346 0.0 1   0.405 180.0 2  -0.904 0.0 3
+torsion      46   13   47   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+torsion      46   13   47   46      0.000 0.0 1   0.000 180.0 2   0.318 0.0 3
+torsion      46   13   47   47      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
+torsion      46   13   47   50      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
+torsion      46   13   47  110      0.000 0.0 1   0.000 180.0 2  -0.250 0.0 3
+torsion      47   13   47   13      0.000 0.0 1  -8.000 180.0 2   0.000 0.0 3
+torsion      47   13   47   46      0.000 0.0 1  -8.000 180.0 2   0.000 0.0 3
+torsion       0   13   48   48      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       1   13   48   48      0.000 0.0 1   0.450 180.0 2   0.000 0.0 3
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+torsion      13   13   48   56     -0.500 0.0 1   0.500 180.0 2  -0.500 0.0 3
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+torsion      20   84   88   61      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      49   84   88    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      49   84   88   61      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      48   86   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      48   86   86   56      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      48   86   87    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      48   86   88    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      48   86   88   61      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      56   86   88    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion       0   87   87   20      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion       0   87   87   57      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion       0   87   87   87      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      49   87   87   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       4   89   90   13      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       4   89   90   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion       4   89   90   48      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       4   89   90   91      0.000 0.0 1  20.000 180.0 2   0.000 0.0 3
+torsion      91   89   90   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      91   89   90   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      91   89   90   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      91   89   90   91      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       0   89   91    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4   89   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4   89   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      90   89   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      90   89   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   90   91    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   90   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   90   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   91   91    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   91   91   24      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      13   91   91   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      13   91   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      46   91   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      46   91   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      91   91   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0  109  109    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      13  109  109   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      13  109  109   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      13  109  109   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      13  109  109   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      13  109  109  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      46  109  109   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      46  109  109   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      46  109  109   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      46  109  109  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      48  109  109   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      48  109  109   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      48  109  109  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      50  109  109   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      50  109  109  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion     109  109  109  109      1.423 0.0 1   4.055 180.0 2   0.858 0.0 3
+
+
+    ################################################################
+    ##                                                            ##
+    ##  Additional Torsional Parameter Values Used with OPLS-AA   ##
+    ##                                                            ##
+    ##  The torsions listed below were added to official OPLS-AA  ##
+    ##  to complete the set needed for proteins; the values were  ##
+    ##  obtained by analogy from the closest OPLS-AA torsions;    ##
+    ##  most of the added values are for HIP or N-terminal AAs;   ##
+    ##                                                            ##
+    ################################################################
+
+
+torsion      24    3   13   53      1.816 0.0 1   1.222 180.0 2   1.581 0.0 3
+torsion      52    3   13   24      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
+torsion       3   13   13   53      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       3   13   13   83     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
+torsion       3   13   13   84     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
+torsion       3   13   13   85     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
+torsion       5   13   13   53      6.280 0.0 1  -1.467 180.0 2   2.030 0.0 3
+torsion      15   13   13   53      1.428 0.0 1   0.086 180.0 2   0.029 0.0 3
+torsion      16   13   13   53      1.428 0.0 1   0.086 180.0 2   0.029 0.0 3
+torsion      13   13   13   55      2.732 0.0 1  -0.229 180.0 2   0.485 0.0 3
+torsion      24   13   13   83      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
+torsion      53   13   13   83      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      24   13   13   84      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
+torsion      53   13   13   84      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      24   13   13   85      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
+torsion      46   13   13   85      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
+torsion      53   13   13   85      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       3   13   53   13      1.438 0.0 1  -0.124 180.0 2   0.264 0.0 3
+torsion       3   13   53   54      0.000 0.0 1   0.000 180.0 2   0.347 0.0 3
+torsion      13   13   53   54      0.000 0.0 1   0.000 180.0 2   0.347 0.0 3
+torsion      46   13   55   54      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      13   13   85    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      13   13   85   57      1.700 0.0 1  -0.600 180.0 2   0.000 0.0 3
+torsion      46   13   85    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      55   48   55   54      0.000 0.0 1   3.900 180.0 2   0.000 0.0 3
+torsion       0   48   81    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   57   85    0      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion       0   85   85    0      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
+
+
+    ################################################################
+    ##                                                            ##
+    ##  Additional Torsional Parameter Values Used with OPLS-AA   ##
+    ##                                                            ##
+    ##  The torsions listed below were added to official OPLS-AA  ##
+    ##  to complete the values needed for selected organics       ##
+    ##                                                            ##
+    ################################################################
+
+
+torsion      13   13   13   20      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
+torsion      13   13   13   47      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
+
+
+      ########################################
+      ##                                    ##
+      ##  Atomic Partial Charge Parameters  ##
+      ##                                    ##
+      ########################################
+
+
+charge        1              -0.2200
+charge        2               0.2200
+charge        3               0.5500
+charge        4              -0.5000
+charge        5              -0.5800
+charge        6               0.0800
+charge        7               0.4500
+charge        8               0.0000
+charge        9               0.0000
+charge       10               0.0000
+charge       11               0.0000
+charge       12               0.0000
+charge       13               0.0000
+charge       14               0.0000
+charge       15               0.0000
+charge       16               0.0000
+charge       17               0.0000
+charge       18               0.0000
+charge       19               0.0000
+charge       20              -0.7000
+charge       21               0.4350
+charge       22               0.2650
+charge       23               0.2650
+charge       24              -0.4700
+charge       25              -0.4500
+charge       26              -0.4700
+charge       27              -0.3000
+charge       28               0.2350
+charge       29               0.2700
+charge       30               0.1800
+charge       31               0.1800
+charge       32               0.2350
+charge       33               0.2350
+charge       34               0.3000
+charge       35               0.3000
+charge       36              -0.4300
+charge       37               0.2800
+charge       38               0.1500
+charge       39               0.2650
+charge       40               0.2650
+charge       41              -0.5000
+charge       42               0.2500
+charge       43               0.2500
+charge       44               0.5000
+charge       45              -0.2500
+charge       46               0.4200
+charge       47              -0.1400
+charge       48               0.2480
+charge       49              -0.0620
+charge       50               0.1390
+charge       51              -0.4590
+charge       52               0.1600
+charge       53              -0.5000
+charge       54              -0.5700
+charge       55               0.5000
+charge       56               0.2850
+charge       57               0.0000
+charge       58               0.0000
+charge       59               0.0000
+charge       60               0.0000
+charge       61               0.0000
+charge       62               0.0000
+charge       63              -0.8340
+charge       64               0.4170
+charge       65               0.0000
+charge       66               0.5200
+charge       67              -1.0400
+charge       68              -0.8220
+charge       69               0.4110
+charge       70               0.0000
+charge       71               0.5110
+charge       72              -1.0220
+charge       73               0.0000
+charge       74               0.2410
+charge       75              -0.2410
+charge       76              -0.8200
+charge       77               0.4100
+charge       78              -1.0200
+charge       79               0.3400
+charge       80              -0.1800
+charge       81              -0.1200
+charge       82              -0.0600
+charge       83              -0.2400
+charge       84               0.0000
+charge       85               0.0600
+charge       86               0.0000
+charge       87              -0.1150
+charge       88              -0.2300
+charge       89               0.1150
+charge       90              -0.1150
+charge       91               0.1150
+charge       92               0.0000
+charge       93              -0.0650
+charge       94              -0.0050
+charge       95              -0.1150
+charge       96              -0.6830
+charge       97               0.4180
+charge       98               0.0400
+charge       99               0.1450
+charge      100               0.2050
+charge      101               0.2650
+charge      102               0.1263
+charge      103               0.5323
+charge      104              -0.6351
+charge      105               0.4286
+charge      106              -0.2057
+charge      107               0.0825
+charge      108               0.1500
+charge      109              -0.5850
+charge      110               0.4350
+charge      111              -0.7000
+charge      112               0.4350
+charge      113              -0.7300
+charge      114               0.4650
+charge      115               0.1450
+charge      116               0.2050
+charge      117               0.2650
+charge      118               0.0600
+charge      119              -0.1700
+charge      120               0.0000
+charge      121              -0.2850
+charge      122              -0.4000
+charge      123               0.1100
+charge      124               0.1400
+charge      125               0.1700
+charge      126               0.2000
+charge      127               0.0300
+charge      128              -0.4000
+charge      129              -0.7000
+charge      130               0.4350
+charge      131               0.2000
+charge      132               0.1000
+charge      133               0.2650
+charge      134               0.1000
+charge      135               0.3000
+charge      136               0.1000
+charge      137               0.3650
+charge      138               0.1000
+charge      139               0.4000
+charge      140               0.4650
+charge      141               0.0850
+charge      142              -0.3350
+charge      143              -0.4700
+charge      144              -0.4350
+charge      145              -0.2175
+charge      146               0.1550
+charge      147               0.2350
+charge      148               0.0600
+charge      149               0.1200
+charge      150               0.1800
+charge      151               0.0375
+charge      152               0.0975
+charge      153               0.1575
+charge      154               0.2175
+charge      155               0.0375
+charge      156               0.0975
+charge      157               0.1575
+charge      158               0.2175
+charge      159               0.0000
+charge      160               0.2000
+charge      161               0.2600
+charge      162               0.3200
+charge      163              -0.0550
+charge      164              -0.3200
+charge      165               0.0800
+charge      166               0.1400
+charge      167               0.2000
+charge      168              -0.1200
+charge      169               0.0050
+charge      170               0.1025
+charge      171               0.1400
+charge      172               0.2000
+charge      173               0.7000
+charge      174               0.5650
+charge      175               0.5850
+charge      176               0.6150
+charge      177               0.5000
+charge      178              -0.5000
+charge      179              -0.7600
+charge      180              -0.5000
+charge      181              -0.1400
+charge      182               0.3800
+charge      183               0.3000
+charge      184               0.0200
+charge      185              -0.1100
+charge      186               0.0800
+charge      187              -0.0500
+charge      188               0.0100
+charge      189               0.1420
+charge      190              -0.3900
+charge      191              -0.5420
+charge      192               0.3330
+charge      193              -0.4900
+charge      194               0.4200
+charge      195              -0.4200
+charge      196               0.3700
+charge      197               0.0600
+charge      198              -0.1200
+charge      199              -0.0600
+charge      200               0.0000
+charge      201               0.0600
+charge      202               0.0350
+charge      203               0.3950
+charge      204              -0.4300
+charge      205               0.1800
+charge      206              -0.1800
+charge      207              -0.3850
+charge      208               0.0850
+charge      209               0.5200
+charge      210              -0.4400
+charge      211              -0.5300
+charge      212               0.4500
+charge      213               0.7000
+charge      214              -0.8000
+charge      215              -0.2800
+charge      216              -0.2200
+charge      217              -0.1600
+charge      218              -0.1000
+charge      219               0.4500
+charge      220              -0.4500
+charge      221               0.0000
+charge      222               0.4700
+charge      223              -0.4700
+charge      224               0.0600
+charge      225               0.0400
+charge      226              -0.0200
+charge      227               0.1000
+charge      228              -0.0900
+charge      229              -0.4000
+charge      230              -0.3000
+charge      231               0.0000
+charge      232               0.3500
+charge      233               0.3300
+charge      234               0.1300
+charge      235               0.1900
+charge      236               0.2500
+charge      237               0.3100
+charge      238               0.2300
+charge      239               0.1700
+charge      240               0.1100
+charge      241               0.0900
+charge      242               0.1500
+charge      243              -0.8000
+charge      244               0.4600
+charge      245               0.6400
+charge      246              -0.7000
+charge      247               0.4400
+charge      248               0.2000
+charge      249              -0.1100
+charge      250               0.1900
+charge      251              -0.0500
+charge      252              -0.2000
+charge      253               0.3100
+charge      254              -0.4600
+charge      255               0.3600
+charge      256              -0.8500
+charge      257               0.3700
+charge      258              -0.1500
+charge      259               0.1000
+charge      260              -0.0400
+charge      261               0.1000
+charge      262              -0.6000
+charge      263               0.5000
+charge      264              -0.5100
+charge      265               0.4500
+charge      266              -0.0700
+charge      267               0.0800
+charge      268               0.4100
+charge      269              -0.4000
+charge      270               0.3600
+charge      271              -0.4200
+charge      272               0.1000
+charge      273               0.1000
+charge      274              -0.1400
+charge      275               0.0800
+charge      276              -0.5600
+charge      277               0.5500
+charge      278              -0.5400
+charge      279               0.4600
+charge      280              -0.0600
+charge      281               0.1000
+charge      282               0.3800
+charge      283              -0.4800
+charge      284              -0.7900
+charge      285               0.3850
+charge      286               0.3550
+charge      287               0.1000
+charge      288               0.1000
+charge      289              -0.5300
+charge      290               0.2200
+charge      291              -0.5500
+charge      292               0.3800
+charge      293               0.1500
+charge      294               0.4400
+charge      295              -0.4900
+charge      296               0.2000
+charge      297              -0.5000
+charge      298               0.2000
+charge      299              -0.8100
+charge      300               0.3850
+charge      301               0.3550
+charge      302               0.2000
+charge      303               0.3500
+charge      304              -0.5600
+charge      305               0.4600
+charge      306              -0.5100
+charge      307               0.3400
+charge      308               0.1200
+charge      309               0.5200
+charge      310               0.3800
+charge      311              -0.8000
+charge      312               0.4000
+charge      313              -0.5100
+charge      314              -0.0100
+charge      315               0.1200
+charge      316              -0.0100
+charge      317               0.1400
+charge      318              -0.0100
+charge      319               0.1300
+charge      320              -0.6400
+charge      321               0.6500
+charge      322              -0.7400
+charge      323               0.6600
+charge      324              -0.0600
+charge      325               0.1000
+charge      326               0.4900
+charge      327              -0.3000
+charge      328               0.4800
+charge      329              -0.8100
+charge      330               0.4600
+charge      331               0.4300
+charge      332               0.1400
+charge      333               0.1400
+charge      334               0.0100
+charge      335               0.1600
+charge      336               0.7800
+charge      337              -0.6600
+charge      338              -0.4300
+charge      339               0.2000
+charge      340               0.1800
+charge      341              -0.0600
+charge      342               0.1200
+charge      343              -1.0000
+charge      344              -1.0000
+charge      345              -1.0000
+charge      346              -1.0000
+charge      347               1.0000
+charge      348               1.0000
+charge      349               1.0000
+charge      350               1.0000
+charge      351               1.0000
+charge      352               1.0000
+charge      353               2.0000
+charge      354               2.0000
+charge      355               2.0000
+charge      356               2.0000
+charge      357              -0.4000
+charge      358               0.1000
+charge      359              -0.9000
+charge      360              -0.2000
+charge      361               0.0600
+charge      362              -0.9800
+charge      363              -1.0700
+charge      364               0.1900
+charge      365               0.5100
+charge      366              -0.8200
+charge      367              -0.3000
+charge      368               0.0700
+charge      369              -1.3100
+charge      370               0.4000
+charge      371              -0.4000
+charge      372               0.0800
+charge      373               0.0000
+charge      374               0.0700
+charge      375              -0.9800
+charge      376              -1.3000
+charge      377               0.3000
+charge      378               2.5000
+charge      379              -0.2500
+charge      380              -0.8650
+charge      381               1.6200
+charge      382              -0.9200
+charge      383              -0.6000
+charge      384               0.3000
+charge      385              -0.0300
+charge      386               1.9200
+charge      387              -1.1200
+charge      388              -0.7000
+charge      389               0.4400
+charge      390              -0.1000
+charge      391               1.6200
+charge      392              -0.9700
+charge      393              -0.6300
+charge      394               0.2800
+charge      395              -0.0200
+charge      396              -0.5100
+charge      397               0.0800
+charge      398              -0.1400
+charge      399               0.3200
+charge      400               0.0200
+charge      401              -0.0400
+charge      402              -0.4700
+charge      403               0.1200
+charge      404               0.1400
+charge      405               0.2400
+charge      406               0.5100
+charge      407              -0.4300
+charge      408              -0.3300
+charge      409               0.1600
+charge      410               0.0300
+charge      411               0.6350
+charge      412               0.6250
+charge      413               0.1350
+charge      414              -0.2150
+charge      415               1.4800
+charge      416              -0.6800
+charge      417              -0.5400
+charge      418               0.1800
+charge      419              -1.0000
+charge      420               0.4400
+charge      421              -0.8000
+charge      422               0.4100
+charge      423               0.1800
+charge      424               0.0300
+charge      425               0.3900
+charge      426              -0.0600
+charge      427              -0.1800
+charge      428               0.0600
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+charge      880               1.0000
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+charge      885               2.0000
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+
+
+      ########################################
+      ##                                    ##
+      ##  Biopolymer Atom Type Conversions  ##
+      ##                                    ##
+      ########################################
+
+
+biotype       1    N       "Glycine"                         180
+biotype       2    CA      "Glycine"                         165
+biotype       3    C       "Glycine"                         177
+biotype       4    HN      "Glycine"                         183
+biotype       5    O       "Glycine"                         178
+biotype       6    HA      "Glycine"                          85
+biotype       7    N       "Alanine"                         180
+biotype       8    CA      "Alanine"                         166
+biotype       9    C       "Alanine"                         177
+biotype      10    HN      "Alanine"                         183
+biotype      11    O       "Alanine"                         178
+biotype      12    HA      "Alanine"                          85
+biotype      13    CB      "Alanine"                          80
+biotype      14    HB      "Alanine"                          85
+biotype      15    N       "Valine"                          180
+biotype      16    CA      "Valine"                          166
+biotype      17    C       "Valine"                          177
+biotype      18    HN      "Valine"                          183
+biotype      19    O       "Valine"                          178
+biotype      20    HA      "Valine"                           85
+biotype      21    CB      "Valine"                           82
+biotype      22    HB      "Valine"                           85
+biotype      23    CG1     "Valine"                           80
+biotype      24    HG1     "Valine"                           85
+biotype      25    CG2     "Valine"                           80
+biotype      26    HG2     "Valine"                           85
+biotype      27    N       "Leucine"                         180
+biotype      28    CA      "Leucine"                         166
+biotype      29    C       "Leucine"                         177
+biotype      30    HN      "Leucine"                         183
+biotype      31    O       "Leucine"                         178
+biotype      32    HA      "Leucine"                          85
+biotype      33    CB      "Leucine"                          81
+biotype      34    HB      "Leucine"                          85
+biotype      35    CG      "Leucine"                          82
+biotype      36    HG      "Leucine"                          85
+biotype      37    CD1     "Leucine"                          80
+biotype      38    HD1     "Leucine"                          85
+biotype      39    CD2     "Leucine"                          80
+biotype      40    HD2     "Leucine"                          85
+biotype      41    N       "Isoleucine"                      180
+biotype      42    CA      "Isoleucine"                      166
+biotype      43    C       "Isoleucine"                      177
+biotype      44    HN      "Isoleucine"                      183
+biotype      45    O       "Isoleucine"                      178
+biotype      46    HA      "Isoleucine"                       85
+biotype      47    CB      "Isoleucine"                       82
+biotype      48    HB      "Isoleucine"                       85
+biotype      49    CG1     "Isoleucine"                       80
+biotype      50    HG1     "Isoleucine"                       85
+biotype      51    CG2     "Isoleucine"                       81
+biotype      52    HG2     "Isoleucine"                       85
+biotype      53    CD      "Isoleucine"                       80
+biotype      54    HD      "Isoleucine"                       85
+biotype      55    N       "Serine"                          180
+biotype      56    CA      "Serine"                          166
+biotype      57    C       "Serine"                          177
+biotype      58    HN      "Serine"                          183
+biotype      59    O       "Serine"                          178
+biotype      60    HA      "Serine"                           85
+biotype      61    CB      "Serine"                           99
+biotype      62    HB      "Serine"                           85
+biotype      63    OG      "Serine"                           96
+biotype      64    HG      "Serine"                           97
+biotype      65    N       "Threonine"                       180
+biotype      66    CA      "Threonine"                       166
+biotype      67    C       "Threonine"                       177
+biotype      68    HN      "Threonine"                       183
+biotype      69    O       "Threonine"                       178
+biotype      70    HA      "Threonine"                        85
+biotype      71    CB      "Threonine"                       100
+biotype      72    HB      "Threonine"                        85
+biotype      73    OG1     "Threonine"                        96
+biotype      74    HG1     "Threonine"                        97
+biotype      75    CG2     "Threonine"                        80
+biotype      76    HG2     "Threonine"                        85
+biotype      77    N       "Cysteine (SH)"                   180
+biotype      78    CA      "Cysteine (SH)"                   166
+biotype      79    C       "Cysteine (SH)"                   177
+biotype      80    HN      "Cysteine (SH)"                   183
+biotype      81    O       "Cysteine (SH)"                   178
+biotype      82    HA      "Cysteine (SH)"                    85
+biotype      83    CB      "Cysteine (SH)"                   148
+biotype      84    HB      "Cysteine (SH)"                    85
+biotype      85    SG      "Cysteine (SH)"                   142
+biotype      86    HG      "Cysteine (SH)"                   146
+biotype      87    N       "Cystine (SS)"                    180
+biotype      88    CA      "Cystine (SS)"                    166
+biotype      89    C       "Cystine (SS)"                    177
+biotype      90    HN      "Cystine (SS)"                    183
+biotype      91    O       "Cystine (SS)"                    178
+biotype      92    HA      "Cystine (SS)"                     85
+biotype      93    CB      "Cystine (SS)"                    156
+biotype      94    HB      "Cystine (SS)"                     85
+biotype      95    SG      "Cystine (SS)"                    145
+biotype      96    N       "Cysteine (S-)"                    -1
+biotype      97    CA      "Cysteine (S-)"                    -1
+biotype      98    C       "Cysteine (S-)"                    -1
+biotype      99    HN      "Cysteine (S-)"                    -1
+biotype     100    O       "Cysteine (S-)"                    -1
+biotype     101    HA      "Cysteine (S-)"                    -1
+biotype     102    CB      "Cysteine (S-)"                    -1
+biotype     103    HB      "Cysteine (S-)"                    -1
+biotype     104    SG      "Cysteine (S-)"                    -1
+biotype     105    N       "Proline"                         181
+biotype     106    CA      "Proline"                         188
+biotype     107    C       "Proline"                         177
+biotype     108    O       "Proline"                         178
+biotype     109    HA      "Proline"                          85
+biotype     110    CB      "Proline"                          81
+biotype     111    HB      "Proline"                          85
+biotype     112    CG      "Proline"                          81
+biotype     113    HG      "Proline"                          85
+biotype     114    CD      "Proline"                         187
+biotype     115    HD      "Proline"                          85
+biotype     116    N       "Phenylalanine"                   180
+biotype     117    CA      "Phenylalanine"                   166
+biotype     118    C       "Phenylalanine"                   177
+biotype     119    HN      "Phenylalanine"                   183
+biotype     120    O       "Phenylalanine"                   178
+biotype     121    HA      "Phenylalanine"                    85
+biotype     122    CB      "Phenylalanine"                    94
+biotype     123    HB      "Phenylalanine"                    85
+biotype     124    CG      "Phenylalanine"                    90
+biotype     125    CD      "Phenylalanine"                    90
+biotype     126    HD      "Phenylalanine"                    91
+biotype     127    CE      "Phenylalanine"                    90
+biotype     128    HE      "Phenylalanine"                    91
+biotype     129    CZ      "Phenylalanine"                    90
+biotype     130    HZ      "Phenylalanine"                    91
+biotype     131    N       "Tyrosine"                        180
+biotype     132    CA      "Tyrosine"                        166
+biotype     133    C       "Tyrosine"                        177
+biotype     134    HN      "Tyrosine"                        183
+biotype     135    O       "Tyrosine"                        178
+biotype     136    HA      "Tyrosine"                         85
+biotype     137    CB      "Tyrosine"                         94
+biotype     138    HB      "Tyrosine"                         85
+biotype     139    CG      "Tyrosine"                         90
+biotype     140    CD      "Tyrosine"                         90
+biotype     141    HD      "Tyrosine"                         91
+biotype     142    CE      "Tyrosine"                         90
+biotype     143    HE      "Tyrosine"                         91
+biotype     144    CZ      "Tyrosine"                        108
+biotype     145    OH      "Tyrosine"                        109
+biotype     146    HH      "Tyrosine"                        110
+biotype     147    N       "Tyrosine (O-)"                    -1
+biotype     148    CA      "Tyrosine (O-)"                    -1
+biotype     149    C       "Tyrosine (O-)"                    -1
+biotype     150    HN      "Tyrosine (O-)"                    -1
+biotype     151    O       "Tyrosine (O-)"                    -1
+biotype     152    HA      "Tyrosine (O-)"                    -1
+biotype     153    CB      "Tyrosine (O-)"                    -1
+biotype     154    HB      "Tyrosine (O-)"                    -1
+biotype     155    CG      "Tyrosine (O-)"                    -1
+biotype     156    CD      "Tyrosine (O-)"                    -1
+biotype     157    HD      "Tyrosine (O-)"                    -1
+biotype     158    CE      "Tyrosine (O-)"                    -1
+biotype     159    HE      "Tyrosine (O-)"                    -1
+biotype     160    CZ      "Tyrosine (O-)"                    -1
+biotype     161    OH      "Tyrosine (O-)"                    -1
+biotype     162    N       "Tryptophan"                      180
+biotype     163    CA      "Tryptophan"                      166
+biotype     164    C       "Tryptophan"                      177
+biotype     165    HN      "Tryptophan"                      183
+biotype     166    O       "Tryptophan"                      178
+biotype     167    HA      "Tryptophan"                       85
+biotype     168    CB      "Tryptophan"                       81
+biotype     169    HB      "Tryptophan"                       85
+biotype     170    CG      "Tryptophan"                      441
+biotype     171    CD1     "Tryptophan"                      455
+biotype     172    HD1     "Tryptophan"                       91
+biotype     173    CD2     "Tryptophan"                      442
+biotype     174    NE1     "Tryptophan"                      444
+biotype     175    HE1     "Tryptophan"                      445
+biotype     176    CE2     "Tryptophan"                      443
+biotype     177    CE3     "Tryptophan"                       90
+biotype     178    HE3     "Tryptophan"                       91
+biotype     179    CZ2     "Tryptophan"                       90
+biotype     180    HZ2     "Tryptophan"                       91
+biotype     181    CZ3     "Tryptophan"                       90
+biotype     182    HZ3     "Tryptophan"                       91
+biotype     183    CH2     "Tryptophan"                       90
+biotype     184    HH2     "Tryptophan"                       91
+biotype     185    N       "Histidine (+)"                   180
+biotype     186    CA      "Histidine (+)"                   166
+biotype     187    C       "Histidine (+)"                   177
+biotype     188    HN      "Histidine (+)"                   183
+biotype     189    O       "Histidine (+)"                   178
+biotype     190    HA      "Histidine (+)"                    85
+biotype     191    CB      "Histidine (+)"                   446
+biotype     192    HB      "Histidine (+)"                    85
+biotype     193    CG      "Histidine (+)"                   451
+biotype     194    ND1     "Histidine (+)"                   453
+biotype     195    HD1     "Histidine (+)"                   454
+biotype     196    CD2     "Histidine (+)"                   451
+biotype     197    HD2     "Histidine (+)"                    91
+biotype     198    CE1     "Histidine (+)"                   450
+biotype     199    HE1     "Histidine (+)"                    91
+biotype     200    NE2     "Histidine (+)"                   453
+biotype     201    HE2     "Histidine (+)"                   454
+biotype     202    N       "Histidine (HD)"                  180
+biotype     203    CA      "Histidine (HD)"                  166
+biotype     204    C       "Histidine (HD)"                  177
+biotype     205    HN      "Histidine (HD)"                  183
+biotype     206    O       "Histidine (HD)"                  178
+biotype     207    HA      "Histidine (HD)"                   85
+biotype     208    CB      "Histidine (HD)"                  446
+biotype     209    HB      "Histidine (HD)"                   85
+biotype     210    CG      "Histidine (HD)"                  449
+biotype     211    ND1     "Histidine (HD)"                  444
+biotype     212    HD1     "Histidine (HD)"                  445
+biotype     213    CD2     "Histidine (HD)"                  448
+biotype     214    HD2     "Histidine (HD)"                   91
+biotype     215    CE1     "Histidine (HD)"                  447
+biotype     216    HE1     "Histidine (HD)"                   91
+biotype     217    NE2     "Histidine (HD)"                  452
+biotype     218    N       "Histidine (HE)"                  180
+biotype     219    CA      "Histidine (HE)"                  166
+biotype     220    C       "Histidine (HE)"                  177
+biotype     221    HN      "Histidine (HE)"                  183
+biotype     222    O       "Histidine (HE)"                  178
+biotype     223    HA      "Histidine (HE)"                   85
+biotype     224    CB      "Histidine (HE)"                  446
+biotype     225    HB      "Histidine (HE)"                   85
+biotype     226    CG      "Histidine (HE)"                  448
+biotype     227    ND1     "Histidine (HE)"                  452
+biotype     228    CD2     "Histidine (HE)"                  449
+biotype     229    HD2     "Histidine (HE)"                   91
+biotype     230    CE1     "Histidine (HE)"                  447
+biotype     231    HE1     "Histidine (HE)"                   91
+biotype     232    NE2     "Histidine (HE)"                  444
+biotype     233    HE2     "Histidine (HE)"                  445
+biotype     234    N       "Aspartic Acid"                   180
+biotype     235    CA      "Aspartic Acid"                   166
+biotype     236    C       "Aspartic Acid"                   177
+biotype     237    HN      "Aspartic Acid"                   183
+biotype     238    O       "Aspartic Acid"                   178
+biotype     239    HA      "Aspartic Acid"                    85
+biotype     240    CB      "Aspartic Acid"                   216
+biotype     241    HB      "Aspartic Acid"                    85
+biotype     242    CG      "Aspartic Acid"                   213
+biotype     243    OD      "Aspartic Acid"                   214
+biotype     244    N       "Aspartic Acid (COOH)"             -1
+biotype     245    CA      "Aspartic Acid (COOH)"             -1
+biotype     246    C       "Aspartic Acid (COOH)"             -1
+biotype     247    HN      "Aspartic Acid (COOH)"             -1
+biotype     248    O       "Aspartic Acid (COOH)"             -1
+biotype     249    HA      "Aspartic Acid (COOH)"             -1
+biotype     250    CB      "Aspartic Acid (COOH)"             -1
+biotype     251    HB      "Aspartic Acid (COOH)"             -1
+biotype     252    CG      "Aspartic Acid (COOH)"             -1
+biotype     253    OD1     "Aspartic Acid (COOH)"             -1
+biotype     254    OD2     "Aspartic Acid (COOH)"             -1
+biotype     255    HD2     "Aspartic Acid (COOH)"             -1
+biotype     256    N       "Asparagine"                      180
+biotype     257    CA      "Asparagine"                      166
+biotype     258    C       "Asparagine"                      177
+biotype     259    HN      "Asparagine"                      183
+biotype     260    O       "Asparagine"                      178
+biotype     261    HA      "Asparagine"                       85
+biotype     262    CB      "Asparagine"                       81
+biotype     263    HB      "Asparagine"                       85
+biotype     264    CG      "Asparagine"                      177
+biotype     265    OD1     "Asparagine"                      178
+biotype     266    ND2     "Asparagine"                      179
+biotype     267    HD2     "Asparagine"                      182
+biotype     268    N       "Glutamic Acid"                   180
+biotype     269    CA      "Glutamic Acid"                   166
+biotype     270    C       "Glutamic Acid"                   177
+biotype     271    HN      "Glutamic Acid"                   183
+biotype     272    O       "Glutamic Acid"                   178
+biotype     273    HA      "Glutamic Acid"                    85
+biotype     274    CB      "Glutamic Acid"                    81
+biotype     275    HB      "Glutamic Acid"                    85
+biotype     276    CG      "Glutamic Acid"                   216
+biotype     277    HG      "Glutamic Acid"                    85
+biotype     278    CD      "Glutamic Acid"                   213
+biotype     279    OE      "Glutamic Acid"                   214
+biotype     280    N       "Glutamic Acid (COOH)"             -1
+biotype     281    CA      "Glutamic Acid (COOH)"             -1
+biotype     282    C       "Glutamic Acid (COOH)"             -1
+biotype     283    HN      "Glutamic Acid (COOH)"             -1
+biotype     284    O       "Glutamic Acid (COOH)"             -1
+biotype     285    HA      "Glutamic Acid (COOH)"             -1
+biotype     286    CB      "Glutamic Acid (COOH)"             -1
+biotype     287    HB      "Glutamic Acid (COOH)"             -1
+biotype     288    CG      "Glutamic Acid (COOH)"             -1
+biotype     289    HG      "Glutamic Acid (COOH)"             -1
+biotype     290    CD      "Glutamic Acid (COOH)"             -1
+biotype     291    OE1     "Glutamic Acid (COOH)"             -1
+biotype     292    OE2     "Glutamic Acid (COOH)"             -1
+biotype     293    HE2     "Glutamic Acid (COOH)"             -1
+biotype     294    N       "Glutamine"                       180
+biotype     295    CA      "Glutamine"                       166
+biotype     296    C       "Glutamine"                       177
+biotype     297    HN      "Glutamine"                       183
+biotype     298    O       "Glutamine"                       178
+biotype     299    HA      "Glutamine"                        85
+biotype     300    CB      "Glutamine"                        81
+biotype     301    HB      "Glutamine"                        85
+biotype     302    CG      "Glutamine"                        81
+biotype     303    HG      "Glutamine"                        85
+biotype     304    CD      "Glutamine"                       177
+biotype     305    OE1     "Glutamine"                       178
+biotype     306    NE2     "Glutamine"                       179
+biotype     307    HE2     "Glutamine"                       182
+biotype     308    N       "Methionine"                      180
+biotype     309    CA      "Methionine"                      166
+biotype     310    C       "Methionine"                      177
+biotype     311    HN      "Methionine"                      183
+biotype     312    O       "Methionine"                      178
+biotype     313    HA      "Methionine"                       85
+biotype     314    CB      "Methionine"                       81
+biotype     315    HB      "Methionine"                       85
+biotype     316    CG      "Methionine"                      152
+biotype     317    HG      "Methionine"                       85
+biotype     318    SD      "Methionine"                      144
+biotype     319    CE      "Methionine"                      151
+biotype     320    HE      "Methionine"                       85
+biotype     321    N       "Lysine"                          180
+biotype     322    CA      "Lysine"                          166
+biotype     323    C       "Lysine"                          177
+biotype     324    HN      "Lysine"                          183
+biotype     325    O       "Lysine"                          178
+biotype     326    HA      "Lysine"                           85
+biotype     327    CB      "Lysine"                           81
+biotype     328    HB      "Lysine"                           85
+biotype     329    CG      "Lysine"                           81
+biotype     330    HG      "Lysine"                           85
+biotype     331    CD      "Lysine"                           81
+biotype     332    HD      "Lysine"                           85
+biotype     333    CE      "Lysine"                          235
+biotype     334    HE      "Lysine"                           85
+biotype     335    NZ      "Lysine"                          230
+biotype     336    HZ      "Lysine"                          233
+biotype     337    N       "Lysine (NH2)"                     -1
+biotype     338    CA      "Lysine (NH2)"                     -1
+biotype     339    C       "Lysine (NH2)"                     -1
+biotype     340    HN      "Lysine (NH2)"                     -1
+biotype     341    O       "Lysine (NH2)"                     -1
+biotype     342    HA      "Lysine (NH2)"                     -1
+biotype     343    CB      "Lysine (NH2)"                     -1
+biotype     344    HB      "Lysine (NH2)"                     -1
+biotype     345    CG      "Lysine (NH2)"                     -1
+biotype     346    HG      "Lysine (NH2)"                     -1
+biotype     347    CD      "Lysine (NH2)"                     -1
+biotype     348    HD      "Lysine (NH2)"                     -1
+biotype     349    CE      "Lysine (NH2)"                     -1
+biotype     350    HE      "Lysine (NH2)"                     -1
+biotype     351    NZ      "Lysine (NH2)"                     -1
+biotype     352    HZ      "Lysine (NH2)"                     -1
+biotype     353    N       "Arginine"                        180
+biotype     354    CA      "Arginine"                        166
+biotype     355    C       "Arginine"                        177
+biotype     356    HN      "Arginine"                        183
+biotype     357    O       "Arginine"                        178
+biotype     358    HA      "Arginine"                         85
+biotype     359    CB      "Arginine"                         81
+biotype     360    HB      "Arginine"                         85
+biotype     361    CG      "Arginine"                        251
+biotype     362    HG      "Arginine"                         85
+biotype     363    CD      "Arginine"                        250
+biotype     364    HD      "Arginine"                         85
+biotype     365    NE      "Arginine"                        246
+biotype     366    HE      "Arginine"                        247
+biotype     367    CZ      "Arginine"                        245
+biotype     368    NH      "Arginine"                        243
+biotype     369    HH      "Arginine"                        244
+biotype     370    N       "Ornithine"                       180
+biotype     371    CA      "Ornithine"                       166
+biotype     372    C       "Ornithine"                       177
+biotype     373    HN      "Ornithine"                       183
+biotype     374    O       "Ornithine"                       178
+biotype     375    HA      "Ornithine"                        85
+biotype     376    CB      "Ornithine"                        81
+biotype     377    HB      "Ornithine"                        85
+biotype     378    CG      "Ornithine"                        81
+biotype     379    HG      "Ornithine"                        85
+biotype     380    CD      "Ornithine"                       235
+biotype     381    HD      "Ornithine"                        85
+biotype     382    NE      "Ornithine"                       230
+biotype     383    HE      "Ornithine"                       233
+biotype     384    N       "MethylAlanine (AIB)"             180
+biotype     385    CA      "MethylAlanine (AIB)"             167
+biotype     386    C       "MethylAlanine (AIB)"             177
+biotype     387    HN      "MethylAlanine (AIB)"             183
+biotype     388    O       "MethylAlanine (AIB)"             178
+biotype     389    CB      "MethylAlanine (AIB)"              80
+biotype     390    HB      "MethylAlanine (AIB)"              85
+biotype     391    N       "Pyroglutamic Acid"               180
+biotype     392    CA      "Pyroglutamic Acid"               166
+biotype     393    C       "Pyroglutamic Acid"               177
+biotype     394    HN      "Pyroglutamic Acid"               183
+biotype     395    O       "Pyroglutamic Acid"               178
+biotype     396    HA      "Pyroglutamic Acid"                85
+biotype     397    CB      "Pyroglutamic Acid"                81
+biotype     398    HB      "Pyroglutamic Acid"                85
+biotype     399    CG      "Pyroglutamic Acid"               216
+biotype     400    HG      "Pyroglutamic Acid"                85
+biotype     401    CD      "Pyroglutamic Acid"               177
+biotype     402    OE      "Pyroglutamic Acid"               178
+biotype     403    N       "N-Terminal GLY"                  230
+biotype     404    CA      "N-Terminal GLY"                  235
+biotype     405    C       "N-Terminal GLY"                  177
+biotype     406    HN      "N-Terminal GLY"                  233
+biotype     407    O       "N-Terminal GLY"                  178
+biotype     408    HA      "N-Terminal GLY"                   85
+biotype     409    N       "N-Terminal ALA"                  230
+biotype     410    CA      "N-Terminal ALA"                  236
+biotype     411    C       "N-Terminal ALA"                  177
+biotype     412    HN      "N-Terminal ALA"                  233
+biotype     413    O       "N-Terminal ALA"                  178
+biotype     414    HA      "N-Terminal ALA"                   85
+biotype     415    N       "N-Terminal VAL"                  230
+biotype     416    CA      "N-Terminal VAL"                  236
+biotype     417    C       "N-Terminal VAL"                  177
+biotype     418    HN      "N-Terminal VAL"                  233
+biotype     419    O       "N-Terminal VAL"                  178
+biotype     420    HA      "N-Terminal VAL"                   85
+biotype     421    N       "N-Terminal LEU"                  230
+biotype     422    CA      "N-Terminal LEU"                  236
+biotype     423    C       "N-Terminal LEU"                  177
+biotype     424    HN      "N-Terminal LEU"                  233
+biotype     425    O       "N-Terminal LEU"                  178
+biotype     426    HA      "N-Terminal LEU"                   85
+biotype     427    N       "N-Terminal ILE"                  230
+biotype     428    CA      "N-Terminal ILE"                  236
+biotype     429    C       "N-Terminal ILE"                  177
+biotype     430    HN      "N-Terminal ILE"                  233
+biotype     431    O       "N-Terminal ILE"                  178
+biotype     432    HA      "N-Terminal ILE"                   85
+biotype     433    N       "N-Terminal SER"                  230
+biotype     434    CA      "N-Terminal SER"                  236
+biotype     435    C       "N-Terminal SER"                  177
+biotype     436    HN      "N-Terminal SER"                  233
+biotype     437    O       "N-Terminal SER"                  178
+biotype     438    HA      "N-Terminal SER"                   85
+biotype     439    N       "N-Terminal THR"                  230
+biotype     440    CA      "N-Terminal THR"                  236
+biotype     441    C       "N-Terminal THR"                  177
+biotype     442    HN      "N-Terminal THR"                  233
+biotype     443    O       "N-Terminal THR"                  178
+biotype     444    HA      "N-Terminal THR"                   85
+biotype     445    N       "N-Terminal CYS (SH)"             230
+biotype     446    CA      "N-Terminal CYS (SH)"             236
+biotype     447    C       "N-Terminal CYS (SH)"             177
+biotype     448    HN      "N-Terminal CYS (SH)"             233
+biotype     449    O       "N-Terminal CYS (SH)"             178
+biotype     450    HA      "N-Terminal CYS (SH)"              85
+biotype     451    N       "N-Terminal CYX (SS)"             230
+biotype     452    CA      "N-Terminal CYX (SS)"             236
+biotype     453    C       "N-Terminal CYX (SS)"             177
+biotype     454    HN      "N-Terminal CYX (SS)"             233
+biotype     455    O       "N-Terminal CYX (SS)"             178
+biotype     456    HA      "N-Terminal CYX (SS)"              85
+biotype     457    N       "N-Terminal CYD (S-)"              -1
+biotype     458    CA      "N-Terminal CYD (S-)"              -1
+biotype     459    C       "N-Terminal CYD (S-)"              -1
+biotype     460    HN      "N-Terminal CYD (S-)"              -1
+biotype     461    O       "N-Terminal CYD (S-)"              -1
+biotype     462    HA      "N-Terminal CYD (S-)"              -1
+biotype     463    N       "N-Terminal PRO"                  252
+biotype     464    CA      "N-Terminal PRO"                  238
+biotype     465    C       "N-Terminal PRO"                  177
+biotype     466    HN      "N-Terminal PRO"                  253
+biotype     467    O       "N-Terminal PRO"                  178
+biotype     468    HA      "N-Terminal PRO"                   85
+biotype     469    CD      "N-Terminal PRO"                  239
+biotype     470    HD      "N-Terminal PRO"                   85
+biotype     471    N       "N-Terminal PHE"                  230
+biotype     472    CA      "N-Terminal PHE"                  236
+biotype     473    C       "N-Terminal PHE"                  177
+biotype     474    HN      "N-Terminal PHE"                  233
+biotype     475    O       "N-Terminal PHE"                  178
+biotype     476    HA      "N-Terminal PHE"                   85
+biotype     477    N       "N-Terminal TYR"                  230
+biotype     478    CA      "N-Terminal TYR"                  236
+biotype     479    C       "N-Terminal TYR"                  177
+biotype     480    HN      "N-Terminal TYR"                  233
+biotype     481    O       "N-Terminal TYR"                  178
+biotype     482    HA      "N-Terminal TYR"                   85
+biotype     483    N       "N-Terminal TYD (O-)"              -1
+biotype     484    CA      "N-Terminal TYD (O-)"              -1
+biotype     485    C       "N-Terminal TYD (O-)"              -1
+biotype     486    HN      "N-Terminal TYD (O-)"              -1
+biotype     487    O       "N-Terminal TYD (O-)"              -1
+biotype     488    HA      "N-Terminal TYD (O-)"              -1
+biotype     489    N       "N-Terminal TRP"                  230
+biotype     490    CA      "N-Terminal TRP"                  236
+biotype     491    C       "N-Terminal TRP"                  177
+biotype     492    HN      "N-Terminal TRP"                  233
+biotype     493    O       "N-Terminal TRP"                  178
+biotype     494    HA      "N-Terminal TRP"                   85
+biotype     495    N       "N-Terminal HIS (+)"              230
+biotype     496    CA      "N-Terminal HIS (+)"              236
+biotype     497    C       "N-Terminal HIS (+)"              177
+biotype     498    HN      "N-Terminal HIS (+)"              233
+biotype     499    O       "N-Terminal HIS (+)"              178
+biotype     500    HA      "N-Terminal HIS (+)"               85
+biotype     501    N       "N-Terminal HIS (HD)"             230
+biotype     502    CA      "N-Terminal HIS (HD)"             236
+biotype     503    C       "N-Terminal HIS (HD)"             177
+biotype     504    HN      "N-Terminal HIS (HD)"             233
+biotype     505    O       "N-Terminal HIS (HD)"             178
+biotype     506    HA      "N-Terminal HIS (HD)"              85
+biotype     507    N       "N-Terminal HIS (HE)"             230
+biotype     508    CA      "N-Terminal HIS (HE)"             236
+biotype     509    C       "N-Terminal HIS (HE)"             177
+biotype     510    HN      "N-Terminal HIS (HE)"             233
+biotype     511    O       "N-Terminal HIS (HE)"             178
+biotype     512    HA      "N-Terminal HIS (HE)"              85
+biotype     513    N       "N-Terminal ASP"                  230
+biotype     514    CA      "N-Terminal ASP"                  236
+biotype     515    C       "N-Terminal ASP"                  177
+biotype     516    HN      "N-Terminal ASP"                  233
+biotype     517    O       "N-Terminal ASP"                  178
+biotype     518    HA      "N-Terminal ASP"                   85
+biotype     519    N       "N-Terminal ASH (COOH)"            -1
+biotype     520    CA      "N-Terminal ASH (COOH)"            -1
+biotype     521    C       "N-Terminal ASH (COOH)"            -1
+biotype     522    HN      "N-Terminal ASH (COOH)"            -1
+biotype     523    O       "N-Terminal ASH (COOH)"            -1
+biotype     524    HA      "N-Terminal ASH (COOH)"            -1
+biotype     525    N       "N-Terminal ASN"                  230
+biotype     526    CA      "N-Terminal ASN"                  236
+biotype     527    C       "N-Terminal ASN"                  177
+biotype     528    HN      "N-Terminal ASN"                  233
+biotype     529    O       "N-Terminal ASN"                  178
+biotype     530    HA      "N-Terminal ASN"                   85
+biotype     531    N       "N-Terminal GLU"                  230
+biotype     532    CA      "N-Terminal GLU"                  236
+biotype     533    C       "N-Terminal GLU"                  177
+biotype     534    HN      "N-Terminal GLU"                  233
+biotype     535    O       "N-Terminal GLU"                  178
+biotype     536    HA      "N-Terminal GLU"                   85
+biotype     537    N       "N-Terminal GLH (COOH)"            -1
+biotype     538    CA      "N-Terminal GLH (COOH)"            -1
+biotype     539    C       "N-Terminal GLH (COOH)"            -1
+biotype     540    HN      "N-Terminal GLH (COOH)"            -1
+biotype     541    O       "N-Terminal GLH (COOH)"            -1
+biotype     542    HA      "N-Terminal GLH (COOH)"            -1
+biotype     543    N       "N-Terminal GLN"                  230
+biotype     544    CA      "N-Terminal GLN"                  236
+biotype     545    C       "N-Terminal GLN"                  177
+biotype     546    HN      "N-Terminal GLN"                  233
+biotype     547    O       "N-Terminal GLN"                  178
+biotype     548    HA      "N-Terminal GLN"                   85
+biotype     549    N       "N-Terminal MET"                  230
+biotype     550    CA      "N-Terminal MET"                  236
+biotype     551    C       "N-Terminal MET"                  177
+biotype     552    HN      "N-Terminal MET"                  233
+biotype     553    O       "N-Terminal MET"                  178
+biotype     554    HA      "N-Terminal MET"                   85
+biotype     555    N       "N-Terminal LYS"                  230
+biotype     556    CA      "N-Terminal LYS"                  236
+biotype     557    C       "N-Terminal LYS"                  177
+biotype     558    HN      "N-Terminal LYS"                  233
+biotype     559    O       "N-Terminal LYS"                  178
+biotype     560    HA      "N-Terminal LYS"                   85
+biotype     561    N       "N-Terminal LYD (NH2)"             -1
+biotype     562    CA      "N-Terminal LYD (NH2)"             -1
+biotype     563    C       "N-Terminal LYD (NH2)"             -1
+biotype     564    HN      "N-Terminal LYD (NH2)"             -1
+biotype     565    O       "N-Terminal LYD (NH2)"             -1
+biotype     566    HA      "N-Terminal LYD (NH2)"             -1
+biotype     567    N       "N-Terminal ARG"                  230
+biotype     568    CA      "N-Terminal ARG"                  236
+biotype     569    C       "N-Terminal ARG"                  177
+biotype     570    HN      "N-Terminal ARG"                  233
+biotype     571    O       "N-Terminal ARG"                  178
+biotype     572    HA      "N-Terminal ARG"                   85
+biotype     573    N       "N-Terminal ORN"                  230
+biotype     574    CA      "N-Terminal ORN"                  236
+biotype     575    C       "N-Terminal ORN"                  177
+biotype     576    HN      "N-Terminal ORN"                  233
+biotype     577    O       "N-Terminal ORN"                  178
+biotype     578    HA      "N-Terminal ORN"                   85
+biotype     579    N       "N-Terminal AIB"                  230
+biotype     580    CA      "N-Terminal AIB"                  237
+biotype     581    C       "N-Terminal AIB"                  177
+biotype     582    HN      "N-Terminal AIB"                  233
+biotype     583    O       "N-Terminal AIB"                  178
+biotype     584    N       "C-Terminal GLY"                  180
+biotype     585    CA      "C-Terminal GLY"                  226
+biotype     586    C       "C-Terminal GLY"                  213
+biotype     587    HN      "C-Terminal GLY"                  183
+biotype     588    OXT     "C-Terminal GLY"                  214
+biotype     589    HA      "C-Terminal GLY"                   85
+biotype     590    N       "C-Terminal ALA"                  180
+biotype     591    CA      "C-Terminal ALA"                  225
+biotype     592    C       "C-Terminal ALA"                  213
+biotype     593    HN      "C-Terminal ALA"                  183
+biotype     594    OXT     "C-Terminal ALA"                  214
+biotype     595    HA      "C-Terminal ALA"                   85
+biotype     596    N       "C-Terminal VAL"                  180
+biotype     597    CA      "C-Terminal VAL"                  225
+biotype     598    C       "C-Terminal VAL"                  213
+biotype     599    HN      "C-Terminal VAL"                  183
+biotype     600    OXT     "C-Terminal VAL"                  214
+biotype     601    HA      "C-Terminal VAL"                   85
+biotype     602    N       "C-Terminal LEU"                  180
+biotype     603    CA      "C-Terminal LEU"                  225
+biotype     604    C       "C-Terminal LEU"                  213
+biotype     605    HN      "C-Terminal LEU"                  183
+biotype     606    OXT     "C-Terminal LEU"                  214
+biotype     607    HA      "C-Terminal LEU"                   85
+biotype     608    N       "C-Terminal ILE"                  180
+biotype     609    CA      "C-Terminal ILE"                  225
+biotype     610    C       "C-Terminal ILE"                  213
+biotype     611    HN      "C-Terminal ILE"                  183
+biotype     612    OXT     "C-Terminal ILE"                  214
+biotype     613    HA      "C-Terminal ILE"                   85
+biotype     614    N       "C-Terminal SER"                  180
+biotype     615    CA      "C-Terminal SER"                  225
+biotype     616    C       "C-Terminal SER"                  213
+biotype     617    HN      "C-Terminal SER"                  183
+biotype     618    OXT     "C-Terminal SER"                  214
+biotype     619    HA      "C-Terminal SER"                   85
+biotype     620    N       "C-Terminal THR"                  180
+biotype     621    CA      "C-Terminal THR"                  225
+biotype     622    C       "C-Terminal THR"                  213
+biotype     623    HN      "C-Terminal THR"                  183
+biotype     624    OXT     "C-Terminal THR"                  214
+biotype     625    HA      "C-Terminal THR"                   85
+biotype     626    N       "C-Terminal CYS (SH)"             180
+biotype     627    CA      "C-Terminal CYS (SH)"             225
+biotype     628    C       "C-Terminal CYS (SH)"             213
+biotype     629    HN      "C-Terminal CYS (SH)"             183
+biotype     630    OXT     "C-Terminal CYS (SH)"             214
+biotype     631    HA      "C-Terminal CYS (SH)"              85
+biotype     632    N       "C-Terminal CYX (SS)"             180
+biotype     633    CA      "C-Terminal CYX (SS)"             225
+biotype     634    C       "C-Terminal CYX (SS)"             213
+biotype     635    HN      "C-Terminal CYX (SS)"             183
+biotype     636    OXT     "C-Terminal CYX (SS)"             214
+biotype     637    HA      "C-Terminal CYX (SS)"              85
+biotype     638    N       "C-Terminal CYD (S-)"              -1
+biotype     639    CA      "C-Terminal CYD (S-)"              -1
+biotype     640    C       "C-Terminal CYD (S-)"              -1
+biotype     641    HN      "C-Terminal CYD (S-)"              -1
+biotype     642    OXT     "C-Terminal CYD (S-)"              -1
+biotype     643    HA      "C-Terminal CYD (S-)"              -1
+biotype     644    N       "C-Terminal PRO"                  181
+biotype     645    CA      "C-Terminal PRO"                  228
+biotype     646    C       "C-Terminal PRO"                  213
+biotype     647    OXT     "C-Terminal PRO"                  214
+biotype     648    HA      "C-Terminal PRO"                   85
+biotype     649    N       "C-Terminal PHE"                  180
+biotype     650    CA      "C-Terminal PHE"                  225
+biotype     651    C       "C-Terminal PHE"                  213
+biotype     652    HN      "C-Terminal PHE"                  183
+biotype     653    OXT     "C-Terminal PHE"                  214
+biotype     654    HA      "C-Terminal PHE"                   85
+biotype     655    N       "C-Terminal TYR"                  180
+biotype     656    CA      "C-Terminal TYR"                  225
+biotype     657    C       "C-Terminal TYR"                  213
+biotype     658    HN      "C-Terminal TYR"                  183
+biotype     659    OXT     "C-Terminal TYR"                  214
+biotype     660    HA      "C-Terminal TYR"                   85
+biotype     661    N       "C-Terminal TYD (O-)"              -1
+biotype     662    CA      "C-Terminal TYD (O-)"              -1
+biotype     663    C       "C-Terminal TYD (O-)"              -1
+biotype     664    HN      "C-Terminal TYD (O-)"              -1
+biotype     665    OXT     "C-Terminal TYD (O-)"              -1
+biotype     666    HA      "C-Terminal TYD (O-)"              -1
+biotype     667    N       "C-Terminal TRP"                  180
+biotype     668    CA      "C-Terminal TRP"                  225
+biotype     669    C       "C-Terminal TRP"                  213
+biotype     670    HN      "C-Terminal TRP"                  183
+biotype     671    OXT     "C-Terminal TRP"                  214
+biotype     672    HA      "C-Terminal TRP"                   85
+biotype     673    N       "C-Terminal HIS (+)"              180
+biotype     674    CA      "C-Terminal HIS (+)"              225
+biotype     675    C       "C-Terminal HIS (+)"              213
+biotype     676    HN      "C-Terminal HIS (+)"              183
+biotype     677    OXT     "C-Terminal HIS (+)"              214
+biotype     678    HA      "C-Terminal HIS (+)"               85
+biotype     679    N       "C-Terminal HIS (HD)"             180
+biotype     680    CA      "C-Terminal HIS (HD)"             225
+biotype     681    C       "C-Terminal HIS (HD)"             213
+biotype     682    HN      "C-Terminal HIS (HD)"             183
+biotype     683    OXT     "C-Terminal HIS (HD)"             214
+biotype     684    HA      "C-Terminal HIS (HD)"              85
+biotype     685    N       "C-Terminal HIS (HE)"             180
+biotype     686    CA      "C-Terminal HIS (HE)"             225
+biotype     687    C       "C-Terminal HIS (HE)"             213
+biotype     688    HN      "C-Terminal HIS (HE)"             183
+biotype     689    OXT     "C-Terminal HIS (HE)"             214
+biotype     690    HA      "C-Terminal HIS (HE)"              85
+biotype     691    N       "C-Terminal ASP"                  180
+biotype     692    CA      "C-Terminal ASP"                  225
+biotype     693    C       "C-Terminal ASP"                  213
+biotype     694    HN      "C-Terminal ASP"                  183
+biotype     695    OXT     "C-Terminal ASP"                  214
+biotype     696    HA      "C-Terminal ASP"                   85
+biotype     697    N       "C-Terminal ASH (COOH)"            -1
+biotype     698    CA      "C-Terminal ASH (COOH)"            -1
+biotype     699    C       "C-Terminal ASH (COOH)"            -1
+biotype     700    HN      "C-Terminal ASH (COOH)"            -1
+biotype     701    OXT     "C-Terminal ASH (COOH)"            -1
+biotype     702    HA      "C-Terminal ASH (COOH)"            -1
+biotype     703    N       "C-Terminal ASN"                  180
+biotype     704    CA      "C-Terminal ASN"                  225
+biotype     705    C       "C-Terminal ASN"                  213
+biotype     706    HN      "C-Terminal ASN"                  183
+biotype     707    OXT     "C-Terminal ASN"                  214
+biotype     708    HA      "C-Terminal ASN"                   85
+biotype     709    N       "C-Terminal GLU"                  180
+biotype     710    CA      "C-Terminal GLU"                  225
+biotype     711    C       "C-Terminal GLU"                  213
+biotype     712    HN      "C-Terminal GLU"                  183
+biotype     713    OXT     "C-Terminal GLU"                  214
+biotype     714    HA      "C-Terminal GLU"                   85
+biotype     715    N       "C-Terminal GLH (COOH)"            -1
+biotype     716    CA      "C-Terminal GLH (COOH)"            -1
+biotype     717    C       "C-Terminal GLH (COOH)"            -1
+biotype     718    HN      "C-Terminal GLH (COOH)"            -1
+biotype     719    OXT     "C-Terminal GLH (COOH)"            -1
+biotype     720    HA      "C-Terminal GLH (COOH)"            -1
+biotype     721    N       "C-Terminal GLN"                  180
+biotype     722    CA      "C-Terminal GLN"                  225
+biotype     723    C       "C-Terminal GLN"                  213
+biotype     724    HN      "C-Terminal GLN"                  183
+biotype     725    OXT     "C-Terminal GLN"                  214
+biotype     726    HA      "C-Terminal GLN"                   85
+biotype     727    N       "C-Terminal MET"                  180
+biotype     728    CA      "C-Terminal MET"                  225
+biotype     729    C       "C-Terminal MET"                  213
+biotype     730    HN      "C-Terminal MET"                  183
+biotype     731    OXT     "C-Terminal MET"                  214
+biotype     732    HA      "C-Terminal MET"                   85
+biotype     733    N       "C-Terminal LYS"                  180
+biotype     734    CA      "C-Terminal LYS"                  225
+biotype     735    C       "C-Terminal LYS"                  213
+biotype     736    HN      "C-Terminal LYS"                  183
+biotype     737    OXT     "C-Terminal LYS"                  214
+biotype     738    HA      "C-Terminal LYS"                   85
+biotype     739    N       "C-Terminal LYD (NH2)"             -1
+biotype     740    CA      "C-Terminal LYD (NH2)"             -1
+biotype     741    C       "C-Terminal LYD (NH2)"             -1
+biotype     742    HN      "C-Terminal LYD (NH2)"             -1
+biotype     743    OXT     "C-Terminal LYD (NH2)"             -1
+biotype     744    HA      "C-Terminal LYD (NH2)"             -1
+biotype     745    N       "C-Terminal ARG"                  180
+biotype     746    CA      "C-Terminal ARG"                  225
+biotype     747    C       "C-Terminal ARG"                  213
+biotype     748    HN      "C-Terminal ARG"                  183
+biotype     749    OXT     "C-Terminal ARG"                  214
+biotype     750    HA      "C-Terminal ARG"                   85
+biotype     751    N       "C-Terminal ORN"                  180
+biotype     752    CA      "C-Terminal ORN"                  225
+biotype     753    C       "C-Terminal ORN"                  213
+biotype     754    HN      "C-Terminal ORN"                  183
+biotype     755    OXT     "C-Terminal ORN"                  214
+biotype     756    HA      "C-Terminal ORN"                   85
+biotype     757    N       "C-Terminal AIB"                  180
+biotype     758    CA      "C-Terminal AIB"                  227
+biotype     759    C       "C-Terminal AIB"                  213
+biotype     760    HN      "C-Terminal AIB"                  183
+biotype     761    OXT     "C-Terminal AIB"                  214
+biotype     762    N       "Deprotonated N-Terminus"          -1
+biotype     763    H       "Deprotonated N-Terminus"          -1
+biotype     764    C       "Formyl N-Terminus"               177
+biotype     765    H       "Formyl N-Terminus"               221
+biotype     766    O       "Formyl N-Terminus"               178
+biotype     767    CH3     "Acetyl N-Terminus"                80
+biotype     768    H       "Acetyl N-Terminus"                85
+biotype     769    C       "Acetyl N-Terminus"               177
+biotype     770    O       "Acetyl N-Terminus"               178
+biotype     771    C       "Protonated C-Terminus"            -1
+biotype     772    O       "Protonated C-Terminus"            -1
+biotype     773    OH      "Protonated C-Terminus"            -1
+biotype     774    HO      "Protonated C-Terminus"            -1
+biotype     775    N       "Amide C-Terminus"                179
+biotype     776    HN      "Amide C-Terminus"                182
+biotype     777    N       "N-MeAmide C-Terminus"            180
+biotype     778    HN      "N-MeAmide C-Terminus"            183
+biotype     779    CH3     "N-MeAmide C-Terminus"            184
+biotype     780    H       "N-MeAmide C-Terminus"             85
+biotype    2001    O       "Water"                            63
+biotype    2002    H       "Water"                            64
+biotype    2003    NA      "Sodium Ion"                       -1
+biotype    2004    K       "Potassium Ion"                    -1
+biotype    2005    MG      "Magnesium Ion"                    -1
+biotype    2006    CA      "Calcium Ion"                      -1
+biotype    2007    CL      "Chloride Ion"                     -1
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/system.lt
new file mode 100644
index 0000000000..fae58d65c9
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/system.lt
@@ -0,0 +1,21 @@
+import "ethylene.lt"  # <- defines the "Ethylene" molecule type.
+import "benzene.lt"  # <- defines the "Benzene" molecule type.
+
+
+# Periodic boundary conditions:
+write_once("Data Boundary") {
+   0.0  80.00  xlo xhi
+   0.0  80.00  ylo yhi
+   0.0  80.00  zlo zhi
+}
+
+
+# Create 1000 ethylenes and 500 benzenes
+# List them in the same order they appear in the PACKMOL .inp file(s).
+
+ethylenes = new Ethylene[1000]
+benzenes  = new Benzene[500]
+
+# Note: We can omit the .move() and .rot() commands which normally appear
+#       after the "new" command because we will be using a separate program
+#       (PACKMOL) to generate the coordinates of these molecules.
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/README.TXT
new file mode 100644
index 0000000000..f0e39ec90a
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/README.TXT
@@ -0,0 +1,5 @@
+You can use packmol to create a file containing the atomic coordinates
+for a system of ethylene mixed with benzene using this command:
+
+packmol < mix_ethylene+benzene.inp
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/benzene.xyz b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/benzene.xyz
new file mode 100644
index 0000000000..1a727ff40c
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/benzene.xyz
@@ -0,0 +1,14 @@
+12
+  Benzene
+C1      5.274   1.999  -8.568
+C2      6.627   2.018  -8.209
+C3      7.366   0.829  -8.202
+C4      6.752  -0.379  -8.554
+C5      5.399  -0.398  -8.912
+C6      4.660   0.791  -8.919
+H11     4.704   2.916  -8.573
+H21     7.101   2.950  -7.938
+H31     8.410   0.844  -7.926
+H41     7.322  -1.296  -8.548
+H51     4.925  -1.330  -9.183
+H61     3.616   0.776  -9.196
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/ethylene.xyz b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/ethylene.xyz
new file mode 100644
index 0000000000..35326fe81f
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/ethylene.xyz
@@ -0,0 +1,8 @@
+6
+  Ethylene
+C1    -0.6695    0.000000  0.000000
+C2     0.6695    0.000000  0.000000
+H11   -1.234217 -0.854458  0.000000
+H12   -1.234217  0.854458  0.000000
+H21    1.234217 -0.854458  0.000000
+H22    1.234217  0.854458  0.000000
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/mix_ethylene+benzene.inp b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/mix_ethylene+benzene.inp
new file mode 100644
index 0000000000..76202ebf30
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/mix_ethylene+benzene.inp
@@ -0,0 +1,31 @@
+#
+# A mixture of ethylene and benzene
+#
+
+# All the atoms from diferent molecules will be separated at least 2.0
+# Anstroms at the solution.
+
+tolerance 2.0
+
+# The file type of input and output files is XYZ
+
+filetype xyz
+
+# The name of the output file
+
+output system.xyz
+
+# 1000 water molecules and 500 urea molecules will be put in a box
+# defined by the minimum coordinates x, y and z = 0. 0. 0. and maximum
+# coordinates 80. 80. 80. That is, they will be put in a cube of side
+# 80. (the keyword "inside cube 0. 0. 0. 80.") could be used as well.
+
+structure ethylene.xyz
+  number 1000 
+  inside box 0. 0. 0. 80. 80. 80. 
+end structure
+
+structure benzene.xyz
+  number 500
+  inside box 0. 0. 0. 80. 80. 80. 
+end structure
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.npt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.npt
new file mode 100644
index 0000000000..527599ba88
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.npt
@@ -0,0 +1,58 @@
+# PREREQUISITES:
+#
+#     You must use moltemplate.sh to create 3 files:
+#        system.data  system.in.init  system.in.settings
+#     (Follow the instructions in README_setup.sh, 
+#      or run the file as a script using ./README_setup.sh)
+
+# ------------------------------- Initialization Section --------------------
+
+include         "system.in.init"
+
+# ------------------------------- Atom Definition Section -------------------
+
+read_data       "system.data"
+
+# OPLSAA atom charges are stored in a separate file.
+# Load that file now:
+
+include         "system.in.charges"
+
+# ------------------------------- Settings Section --------------------------
+
+include         "system.in.settings"
+
+# ------------------------------- Run Section -------------------------------
+
+
+# -- minimization protocol --
+
+minimize 1.0e-4 1.0e-6 100000 400000
+
+# -- simulation protocol --
+
+timestep        1.0
+
+print "---------------------------------------------------------------------------"
+print "First, use Langevin dynamics to randomize the initial shape of the molecules"
+print "(This is not really necessary, but it seems to speed up equilibration.)"
+print "---------------------------------------------------------------------------"
+
+fix fxlan all langevin  300.0 300.0  120  123456  # temp: 300 K
+fix fxnph all nph  iso 50.0 50.0 1000.0   # pressure: 50 barr
+run 2000
+unfix fxlan
+unfix fxnph
+
+print "---------------------------------------------------------------------------"
+print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---"
+print "---------------------------------------------------------------------------"
+dump            1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz
+# temperature: 300 K, pressure: 50 barr
+fix             fxnpt all npt temp 300.0 300.0 100.0 iso 50.0 50.0 1000.0 drag 1.0
+thermo          100
+#thermo_modify  flush yes
+
+run             100000
+
+write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.nvt
new file mode 100644
index 0000000000..2f3b81c186
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.nvt
@@ -0,0 +1,51 @@
+# PREREQUISITES:
+#
+#   1) You must use moltemplate.sh to create 3 files:
+#        system.data  system.in.init  system.in.settings
+#      (Follow the instructions in README_setup.sh, 
+#       or run the file as a script using ./README_setup.sh)
+#   2) You must equilibrate the system beforehand using "run.in.npt".
+#      This will create the file "system_after_npt.data" which this file reads.
+#      (Note: I have not verified that this equilibration protocol works well.)
+
+# ------------------------------- Initialization Section --------------------
+
+include         "system.in.init"
+
+# ------------------------------- Atom Definition Section -------------------
+
+# Read the coordinates generated by an earlier NPT simulation
+
+read_data       "system_after_npt.data"
+
+# OPLSAA atom charges are stored in a separate file.
+# Load that file now:
+
+include         "system.in.charges"
+
+# ------------------------------- Settings Section --------------------------
+
+include         "system.in.settings"
+
+
+# (The "write_restart" and "read_restart" commands were buggy in 2012, 
+#  but they should work also.  I prefer "write_data" and "read_data".)
+
+# ------------------------------- Settings Section --------------------------
+
+include         system.in.settings
+
+# ------------------------------- Run Section -------------------------------
+
+# -- simulation protocol --
+
+
+timestep        1.0
+dump            1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz
+fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
+thermo          500
+#thermo_modify  flush yes
+
+run		200000
+
+write_data   system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/README.TXT
new file mode 100644
index 0000000000..d58e74707d
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/README.TXT
@@ -0,0 +1,81 @@
+This example is a simple simulation of many long alkane chains (hexadecane) in a
+box at room temperature and atmospheric pressure.  Please read "WARNING.TXT".
+
+
+NOTE: This particular file contains instructions for how to build molecules 
+      using the OPLSAA force-field.  However, moltemplate is not limited to
+      OPLSAA.  You can use other force-fields, or define your own force-fields
+      (or provide a list of bonded interactions explicitly).
+
+
+-------- INSTRUCTIONS: ---------
+
+1) Download the "oplsaa.prm" file containing the OPLS force field
+parameters.  I do not have permission to distribute those parameters, 
+but you can download them from one of these URLS:
+http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
+http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm
+
+2) Create the "oplsaa_subset.prm" file by making a copy of the "oplsaa.prm"
+file, renaming it to "oplsaa_subset.prm", and deleting the atoms you don't need.
+For example, if you are building a simple alkane chain, you would delete every
+line beginning with the word "atom", except for these three lines:
+
+atom         80   13    CT    "Alkane CH3-"                  6    12.011    4
+atom         81   13    CT    "Alkane -CH2-"                 6    12.011    4
+atom         85   46    HC    "Alkane H-C"                   1     1.008    1
+
+(Leave the rest of the file unmodified.)  
+
+
+3) Create the "oplsaa.lt" file using this command:
+
+oplsaa_moltemplate.py oplsaa_subset.prm
+
+   (Credit to Jasen Lambert for contributing this useful script.)
+
+
+4) Create the "system.data", "system.in.init", and "system.in.settings"
+files which LAMMPS will read by running:
+
+moltemplate.sh system.lt
+
+
+5) 
+To run LAMMPS, you must make sure LAMMPS was built with the "USER-MISC" package.
+(because it uses dihedral_style fourier)
+To do this, type "make yes-user-misc" before compiling LAMMPS.
+ http://lammps.sandia.gov/doc/Section_start.html#start_3
+
+
+6) Run LAMMPS in this order:
+
+lmp_g++ -i run.in.min
+lmp_g++ -i run.in.npt
+lmp_g++ -i run.in.nvt
+
+(Replace "lmp_g++" with the name of the LAMMPS executable you are using.)
+
+---- Details ----
+
+The "Hexadecane" molecule, as well as the "CH2", and "CH3" monomers it contains
+use the OPLSAA force-field.  This means that when we define these molecules, 
+we only specify the atom names, bond list, and coordinates.  
+We do not have to list the atom charges, angles, dihedrals, or impropers.
+The rules for creating atomic charge and angle topology are contained in
+the "oplsaa.lt" file created by step 3) above.  The "ch2group.lt", 
+"ch3group.lt", and "hexadecane.lt" files all refer to "oplsaa.lt", 
+(as well as the "OPLSAA" force-field object which it defines).  Excerpt:
+
+import "oplsaa.lt"
+CH2 inherits OPLSAA { ... 
+CH3 inherits OPLSAA { ... 
+Hexadecane inherits OPLSAA { ... 
+
+Alternatively, you can manually define a list of angles, dihedrals, and
+improper interactions in these files, instead of asking the force-field
+to generate them for you.  You can also specify some of the angles and
+dihedrals explicitly, and let the force-field handle the rest.
+(Many of the molecule examples which come with moltemplate do this.)
+
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/README_run.sh b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/README_run.sh
new file mode 100755
index 0000000000..8b01ab92d7
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/README_run.sh
@@ -0,0 +1,39 @@
+# --- Running LAMMPS ---
+# -------- REQUIREMENTS: ---------
+# 1) This example requires building LAMMPS with the "USER-MISC" package.
+#    (because it makes use of "gaff.lt" which uses dihedral_style fourier)
+#    To do this, type "make yes-user-misc" before compiling LAMMPS.
+#   http://lammps.sandia.gov/doc/Section_start.html#start_3
+# -------- PREREQUISITES: --------
+# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
+# input scripts which link to the input scripts and data files
+# you hopefully have created earlier with moltemplate.sh:
+#   system.in.init, system.in.settings, system.data
+# If not, carry out the instructions in "README_setup.sh".
+#
+#  -- Instructions: --
+# If "lmp_linux" is the name of the command you use to invoke lammps,
+# then you would run lammps on these files this way:
+
+
+lmp_linux -i run.in.npt  # minimization and simulation at constant pressure
+lmp_linux -i run.in.nvt  # minimization and simulation at constant volume
+
+#(Note: The constant volume simulation lacks pressure equilibration. These are
+#       completely separate simulations. The results of the constant pressure
+#       simulation might be ignored when beginning the simulation at constant 
+#       volume.  (This is because restart files in LAMMPS don't always work,
+#       and I was spending a lot of time trying to convince people it was a
+#       LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
+#       Read the "run.in.nvt" file to find out how to use the "read_restart"
+#       command to load the results of the pressure-equilibration simulation,
+#       before beginning a constant-volume run.
+
+
+
+
+
+# If you have compiled the MPI version of lammps, you can run lammps in parallel
+#mpirun -np 4 lmp_linux -i run.in.npt
+#mpirun -np 4 lmp_linux -i run.in.nvt
+# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/README_setup.sh
new file mode 100755
index 0000000000..b3180b7e0e
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/README_setup.sh
@@ -0,0 +1,34 @@
+# -------- REQUIREMENTS: ---------
+#  You must define your MOLTEMPLATE_PATH environment variable
+#  and set it to the "common" subdirectory of your moltemplate distribution.
+#  (See the "Installation" section in the moltemplate manual.)
+
+
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+  # Create the "oplsaa.lt" file which moltemplate will need
+
+  cd oplsaa_lt_generator/
+  ./oplsaa_moltemplate.py  oplsaa_subset.prm
+  mv -f oplsaa.lt ..
+  cd ..
+
+  # run moltemplate
+
+  moltemplate.sh system.lt
+
+  # This will generate various files with names ending in *.in* and *.data. 
+  # Move them to the directory where you plan to run LAMMPS (in this case "../")
+  mv -f system.data system.in* ../
+
+  # Optional:
+  # The "./output_ttree/" directory is full of temporary files generated by 
+  # moltemplate.  They can be useful for debugging, but are usually thrown away.
+  rm -rf output_ttree/
+
+  # Optional:
+  # Delete the "oplsaa.lt" file:
+  rm -f oplsaa.lt
+
+cd ../
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/README_visualize.txt
new file mode 100644
index 0000000000..019afc1444
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/README_visualize.txt
@@ -0,0 +1,87 @@
+
+ ------- To view a lammps trajectory in VMD --------
+
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.  
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu  Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+   topo readlammpsdata system.data full
+   animate write psf system.psf
+
+2) 
+
+Later, to Load a trajectory in VMD:
+
+  Start VMD
+  Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+  (Don't close the window yet.)
+ -Browse to select the trajectory file.
+  If necessary, for "file type" select: "LAMMPS Trajectory"
+  Load it.
+
+   ----  A note on trajectory format: -----
+If the trajectory is a DUMP file, then make sure the it contains the
+information you need for pbctools (see below.  I've been using this 
+command in my LAMMPS scripts to create the trajectories:
+
+  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
+
+It's a good idea to use an atom_style which supports molecule-ID numbers 
+so that you can assign a molecule-ID number to each atom.  (I think this 
+is needed to wrap atom coordinates without breaking molecules in half.)
+
+Of course, you don't have to save your trajectories in DUMP format, 
+(other formats like DCD work fine)  I just mention dump files 
+because these are the files I'm familiar with.
+
+3) -----  Wrap the coordinates to the unit cell
+          (without cutting the molecules in half)
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu  Extensions->Tk Console
+d) Try entering these commands:
+
+    pbc wrap -compound res -all
+    pbc box
+
+    ----- Optional ----
+    Sometimes the solvent or membrane obscures the view of the solute.
+    It can help to shift the location of the periodic boundary box 
+    To shift the box in the y direction (for example) do this:
+
+    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
+    pbc box -shiftcenterrel {0.0 0.15 0.0}
+
+    Distances are measured in units of box-length fractions, not Angstroms.
+
+    Alternately if you have a solute whose atoms are all of type 1, 
+    then you can also try this to center the box around it:
+
+    pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+4) 
+    You should check if your periodic boundary conditions are too small.
+    To do that:
+       select Graphics->Representations menu option
+       click on the "Periodic" tab, and 
+       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
+
+5) Optional: If you like, change the atom types in the PSF file so 
+   that VMD recognizes the atom types, use something like:
+
+sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
+sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
+sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
+
+(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/WARNING.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/WARNING.TXT
new file mode 100644
index 0000000000..c92b2592a6
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/WARNING.TXT
@@ -0,0 +1,15 @@
+# -------- WARNING: --------
+
+This software is experimental, and the force-fields and equilbration protocols
+have not been tested carefully by me.  There is no gaurantee that the simulation
+will reproduce the behavior of real hexadecane molecules, 
+(or even of hexadecane molecules simulated using AMBER, which should
+ be using the same force-field).
+
+# -------- REQUEST FOR HELP: --------
+
+However, if you notice a problem with this example, please report it.
+Peer-review is the only way to improve this software (or any software).
+Other suggestions are also welcome!
+
+(Contact jewett.aij@gmail.com, 2014-12-16)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg
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diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/ch2group.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/ch2group.lt
new file mode 100644
index 0000000000..42f934fdd0
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/ch2group.lt
@@ -0,0 +1,55 @@
+
+import "oplsaa.lt"    # <-- defines the "OPLSAA" force field
+
+
+CH2 inherits OPLSAA {
+
+  # atom-id  mol-id atom-type  charge    x        y                z
+
+  write("Data Atoms") {
+    $atom:C  $mol:... @atom:81  0.00   0.000  0.000             0.000
+    $atom:H1 $mol:... @atom:85  0.00   0.000  0.63104384422426  0.892430762954
+    $atom:H2 $mol:... @atom:85  0.00   0.000  0.63104384422426 -0.892430762954
+  }
+
+  # Atom type numbers (@atom:80,@atom:85) are defined in "oplsaa.lt".  Excerpt:
+  #   @atom:80 12.011   #CT "Alkane CH3-" 6 partial charge=-0.18
+  #   @atom:81 12.011   #CT "Alkane -CH2-" 6 partial charge=-0.12
+  #   @atom:85 1.008    #HC "Alkane H-C" 1 partial charge=0.06
+  # In this example, atomic charges are generated by atom type (according to
+  # rules in oplsaa.lt), and can be omitted. Just leave them as "0.00" for now.
+  # The "..." in "$mol:..." tells moltemplate that this molecule may be part
+  # of a larger molecule, and (if so) to use the larger parent object's 
+  # molecule id number as it's own.
+
+  # Now specify which pairs of atoms are bonded:
+  write('Data Bond List') {
+    $bond:CH1 $atom:C $atom:H1
+    $bond:CH2 $atom:C $atom:H2
+  }
+
+} # CH2
+
+
+
+# Optional: Shift all the coordinates in the +Y direction by 0.4431163.
+#           This way, the carbon atom is no longer located at 0,0,0, but the
+#           axis of an alkane chain containing this monomer is at 0,0,0.
+#           (This makes it more convenient to construct a polymer later.
+#            If this is confusing, then simply add 0.4431163 to the Y 
+#            coordinates in the "Data Atoms" section above.)
+
+CH2.move(0,0.4431163,0)
+
+
+
+
+######### (scratchwork calculations for the atomic coordinates) #########
+# Lcc = 1.5350 # length of the C-C bond (Sp3)
+# Lch = 1.0930 # length of the C-H bond
+# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
+# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
+# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
+#                             # 0.5*DeltaYc = 0.4431163316030377
+# DeltaZh = Lch*sin(theta/2)  # = 0.8924307629540046
+# DeltaYh = Lch*cos(theta/2)  # = 0.6310438442242609
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/ch3group.lt
new file mode 100644
index 0000000000..7bb5794b91
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/ch3group.lt
@@ -0,0 +1,58 @@
+
+import "oplsaa.lt"    # <-- defines the "OPLSAA" force field
+
+
+CH3 inherits OPLSAA {
+
+  # atom-id  mol-id atom-type  charge     x             y                z
+
+  write("Data Atoms") {
+    $atom:C  $mol:... @atom:80  0.00   0.000000    0.000000          0.000000
+    $atom:H1 $mol:... @atom:85  0.00   0.000000   0.6310438442242609 0.8924307629540046
+    $atom:H2 $mol:... @atom:85  0.00   0.000000   0.6310438442242609 -0.8924307629540046
+    $atom:H3 $mol:... @atom:85  0.00  -0.8924307629540046 -0.6310438442242609 0.000000
+  }
+
+  # Atom type numbers (@atom:80,@atom:85) are defined in "oplsaa.lt".  Excerpt:
+  #   @atom:80 12.011   #CT "Alkane CH3-" 6 partial charge=-0.18
+  #   @atom:81 12.011   #CT "Alkane -CH2-" 6 partial charge=-0.12
+  #   @atom:85 1.008    #HC "Alkane H-C" 1 partial charge=0.06
+  # In this example, atomic charges are generated by atom type (according to
+  # rules in oplsaa.lt), and can be omitted. Just leave them as "0.00" for now.
+  # The "..." in "$mol:..." tells moltemplate that this molecule may be part
+  # of a larger molecule, and (if so) to use the larger parent object's 
+  # molecule id number as it's own.
+
+  # Now specify which pairs of atoms are bonded:
+  write('Data Bond List') {
+    $bond:CH1 $atom:C $atom:H1
+    $bond:CH2 $atom:C $atom:H2
+    $bond:CH3 $atom:C $atom:H3
+  }
+
+} # CH3
+
+
+
+# Optional: Shift all the coordinates in the +Y direction by 0.4431163.
+#           This way, the carbon atom is no longer located at 0,0,0, but the
+#           axis of an alkane chain containing this monomer is at 0,0,0.
+#           (This makes it more convenient to construct a polymer later.
+#            If this is confusing, then simply add 0.4431163 to the Y 
+#            coordinates in the "Data Atoms" section above.)
+
+CH3.move(0,0.4431163,0)
+
+
+
+
+######### (scratchwork calculations for the atomic coordinates) #########
+# Lcc = 1.5350 # length of the C-C bond (Sp3)
+# Lch = 1.0930 # length of the C-H bond
+# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
+# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
+# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
+#                             # 0.5*DeltaYc = 0.4431163316030377
+# DeltaZh = Lch*sin(theta/2)  # = 0.8924307629540046
+# DeltaYh = Lch*cos(theta/2)  # = 0.6310438442242609
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/hexadecane.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/hexadecane.lt
new file mode 100644
index 0000000000..96e9e6b4bf
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/hexadecane.lt
@@ -0,0 +1,79 @@
+# This example looks complicated because I split the
+# hexadecane molecule into individual CH2 and CH3 monomers.
+#
+# I defined it this way so that you can easily modify 
+# it to change the length of the alkane chain.
+
+
+import "oplsaa.lt"    # load the "OPLSAA" force-field information
+import "ch2group.lt"  # load the definition of the "CH2" object
+import "ch3group.lt"  # load the definition of the "CH3" object
+
+
+
+Hexadecane inherits OPLSAA {
+
+
+  create_var {$mol}  # optional:force all monomers to share the same molecule-ID
+
+
+  # Now create an array of 16 "CH2" objects distributed along the X axis
+
+  monomers = new CH2 [16].rot(180,1,0,0).move(1.2533223,0,0)
+
+  #   Each monomer is rotated 180 degrees with respect to the previous
+  #   monomer, and then moved 1.2533223 Angstroms down the X axis.
+
+  # ---- Now, modify the ends: ---
+  # Delete the CH2 groups at the beginning and end, and replace them with CH3.
+
+  delete monomers[0]
+  delete monomers[15]
+
+  monomers[0] = new CH3
+  monomers[15] = new CH3
+
+  # Move the CH3 groups to the correct location at either end of the chain:
+
+  monomers[15].rot(180.0,0,0,1).move(18.7998345,0,0)
+  # Note: 18.7998345 = (16-1) * 1.2533223
+
+
+  # Now add a list of bonds connecting the carbon atoms together:
+
+  write('Data Bond List') {
+    $bond:b1  $atom:monomers[0]/C $atom:monomers[1]/C
+    $bond:b2  $atom:monomers[1]/C $atom:monomers[2]/C
+    $bond:b3  $atom:monomers[2]/C $atom:monomers[3]/C
+    $bond:b4  $atom:monomers[3]/C $atom:monomers[4]/C
+    $bond:b5  $atom:monomers[4]/C $atom:monomers[5]/C
+    $bond:b6  $atom:monomers[5]/C $atom:monomers[6]/C
+    $bond:b7  $atom:monomers[6]/C $atom:monomers[7]/C
+    $bond:b8  $atom:monomers[7]/C $atom:monomers[8]/C
+    $bond:b9   $atom:monomers[8]/C $atom:monomers[9]/C
+    $bond:b10  $atom:monomers[9]/C $atom:monomers[10]/C
+    $bond:b11  $atom:monomers[10]/C $atom:monomers[11]/C
+    $bond:b12  $atom:monomers[11]/C $atom:monomers[12]/C
+    $bond:b13  $atom:monomers[12]/C $atom:monomers[13]/C
+    $bond:b14  $atom:monomers[13]/C $atom:monomers[14]/C
+    $bond:b15  $atom:monomers[14]/C $atom:monomers[15]/C
+  }
+
+} # Hexadecane
+
+
+
+
+
+
+
+
+######### (scratchwork calculations for the atomic coordinates) #########
+# Lcc = 1.5350 # length of the C-C bond (Sp3)
+# Lch = 1.0930 # length of the C-H bond
+# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
+# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
+# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
+#                             # 0.5*DeltaYc = 0.4431163316030377
+# DeltaZh = Lch*sin(theta/2)  # = 0.8924307629540046
+# DeltaYh = Lch*cos(theta/2)  # = 0.6310438442242609
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
new file mode 100644
index 0000000000..d5e469af37
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
@@ -0,0 +1,3 @@
+
+OPLSAA force-field conversion tools provided by Jason Lambert.
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/README.TXT
new file mode 100644
index 0000000000..a3e8a6a84c
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/README.TXT
@@ -0,0 +1,108 @@
+This directory contains instructions for creating a a moltemplate file
+("oplsaa.lt") containing force-field definitions relevant to the 
+"ethylene" example.  (However, these instructions should work 
+for other molecules too.)
+
+First, check and see if there is an "oplsaa_subset.prm" file present.
+If not, then download this file:
+
+http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
+   This file is also available here:
+http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm
+
+and save this file as "oplsaa_subset.prm".  Then you must EDIT THIS FILE
+so that it only contains atom types you plan to have in your simulation
+(see below for details).  Then run the opls_moltemplate.py script this way:
+
+
+python oplsaa_moltemplate.py  oplsaa_subset.prm
+
+
+This will create a file named "oplsaa.lt"
+Look over the newly created "oplsaa.lt" file.
+Then move this file to wherever you plan to run moltemplate.  For example:
+
+mv -f oplsaa.lt ..
+
+----- DETAILS: Editing the "oplsaa_subset.prm" file -------
+
+Again, before you run "oplsaa_moltemplate.py", you must edit the "oplsaa.prm"
+file (or "oplsaa_subset.prm file) and eliminate atom types which do not 
+correspond to any of the atoms in your simulation.  This means you must
+look for lines near the beginning of this file which begin with the word "atom"
+and refer to atom types which appear in the simulation you plan to run.  All
+other lines (beginning with the word "atom") must be deleted or commented out.
+(Leave the rest of the file alone.)
+
+For example:
+If you were working with ethylene, you would delete every line
+beginning with the word "atom", except for these two lines:
+
+
+atom         80   13    CT    "Alkane CH3-"                  6    12.011    4
+atom         81   13    CT    "Alkane -CH2-"                 6    12.011    4
+atom         85   46    HC    "Alkane H-C"                   1     1.008    1
+
+
+Then you are ready to run oplsaa_moltemplate.py on this file.
+
+(Note: Atom type numbers, like "88", "89", "47", etc... may vary depending on
+ when you downloaded "oplsaa.prm".)
+
+
+----- Using the "oplsaa.lt" file -----
+
+Once you have created the "oplsaa.lt" file, you can create files (like 
+ethylene.lt) which define molecules that refer to these atom types.
+Here is an excerpt from "ethyelene.lt":
+
+import "oplsaa.lt"
+Ethylene inherits OPLSAA {
+  write('Data Atoms') { 
+    list of atoms goes here ...
+  }
+  write('Data Bond List') { 
+    list of bonds goes here ...
+  }
+}
+
+And then run moltemplate.
+
+
+-----------  CHARGE: -----------
+
+By default, the OPLSAA force-field assigns atom charge according to atom type.
+When you run moltemplate, it will create a file named "system.in.charges",
+containing commands like:
+
+set type 2 charge -0.42
+set type 3 charge 0.21
+
+(This assumes your main moltemplate file is named "system.lt".  If it was
+named something else, eg "polymer.lt", then the file created by moltemplate
+will be named "polymer.in.charges".)
+
+Include these commands somewhere in your LAMMPS input script 
+(or use the LAMMPS "include" command to load the commands in system.in.charges)
+
+Note that the atom numbers (eg "2", "3") in this file will not match the 
+OPLS atom numbers.  (Check the output_ttree/ttree_assignments.txt file,
+created by moltemplate, to see a table of "@atom" type numbers translated 
+from OPLSAA into LAMMPS.)
+
+----------- CREDIT -----------
+
+If you use these tools and you publish a paper using OPLSAA, please also cite 
+the TINKER program.  (Because these examples use the "oplsaa.prm" file which
+is distributed with TINKER.)  I think these are the relevant citations:
+
+1) Ponder, J. W., & Richards, F. M. (1987). "An efficient newton�like method for molecular mechanics energy minimization of large molecules. Journal of Computational Chemistry", 8(7), 1016-1024.
+
+2) Ponder, J. W, (2004) "TINKER: Software tools for molecular design", http://dasher.wustl.edu/tinker/
+
+-------------------------------
+
+Jason Lambert and Andrew Jewett
+December 14 2014
+
+Please email bugs to jewett.aij@gmail.com and jlamber9@gmail.com
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/oplsaa_moltemplate.py b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/oplsaa_moltemplate.py
new file mode 100755
index 0000000000..32980aab1f
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/oplsaa_moltemplate.py
@@ -0,0 +1,408 @@
+#! /usr/bin/env python
+#
+# The purpose of this script is to create a moltemplate lt file for the oplsaa.
+# forcefield.  This will assist researchers in building complex simulations using
+# this OPLS-UA and the OPLS-AA forcefields.
+
+__author__="Jason Lambert"
+# (some additional corrections by Miguel Gonzalez and Andrew Jewett)
+__version__="0.18"
+
+import sys
+import os
+from operator import itemgetter
+
+g_program_name    = __file__.split('/')[-1]
+
+#  To do that, first make a copy of the \"oplsaa.prm\" file
+#  (which can be downloaded from the TINKER web site).
+#  The lines in this file beginning with the word \"atoms\" should
+#  define the atoms which you plan to put in your simulation. All other 
+#  lines beginning with the word \"atoms\" should be deleted.
+#  (Leave the other sections of this file alone.)
+#""")
+
+
+
+#input data from file containing opls aa force field parameters.
+try:
+   f=open(sys.argv[1],"r")
+except:
+   sys.stderr.write("Error: \n"
+   "    You need to specify a file name as an input argument:\n"
+   "    python oplsaa_moltemplate.py <forcefield file name>\n"
+   "    (or the file name is specified incorrectly)\n")
+   sys.exit()
+
+
+sys.stderr.write(g_program_name+", version "+__version__+"\n"
+                 "Reading parameter file...\n")
+
+
+#output lt file
+g=open("oplsaa.lt","w")
+
+
+
+lines = f.readlines()
+
+
+
+# Ignore/Comment out lines before the "##  Atom Type Definitions  ##" section.
+
+for i in range(0, len(lines)):
+   if (lines[i].find("##  Atom Type Definitions  ##") != -1):
+      break
+   else:
+      lines[i] = '# ' + lines[i]
+
+
+# As of late 2014, there appear to be 906 atom types, but we don't assume this.
+# First try to infer out how many atom types there were in the original 
+# oplsaa.prm file, or at least find an upper bound on the atom-type numbers.
+# (Keep track of the maximum value of the first column in the "atom" section.)
+max_atomType = 0
+num_atomTypes = 0
+for line in lines:
+   # skip over text after a # comment character
+   ic = line.find('#') 
+   if ic != -1:
+      line = (line[:ic]).strip()
+   else:
+      line = line.strip()
+   # now look for lines beginning with the word "atom"
+   tokens = line.split()
+   if ((len(tokens)>2) and (tokens[0] == "atom")):
+       num_atomTypes += 1
+       if (int(tokens[1]) > max_atomType):
+          max_atomType = int(tokens[1])
+
+if num_atomTypes > 25:
+   sys.stderr.write("\n"
+      "(Note: If your computer freezes while running "+g_program_name+",\n"
+      "       it could be because you forgot to edit the .prm file.\n"
+      "       The original \"oplsaa.prm\" file distributed with TINKER has over 900 atom\n"
+      "       types.  If you run "+g_program_name+" on this file, it may freeze or\n"
+      "       crash.  Instead, run "+g_program_name+" on a SUBSET of the OPLS atoms\n"
+      "       relevant to your problem.  To do that, delete the lines from the .prm\n"
+      "       file beginning with \"atom\" which you do not need.)\n\n")
+
+#temporary storage file
+h=open("temp.txt","w+")
+atom_lookup={} #this dictionary contains all the atom ffid's as a key and the number of atoms with that key
+#atom=[[10000,10000] for i in range(906)]  <- don't assume there are 906 atoms
+atom=[[-10000,-10000] for i in range(0,max_atomType+1)]
+#charge_by_type={} # lookup charge by atom type
+#vdw_by_type={}    # lookup epsilon & sigma paramters by atom type
+charge_by_type=[0.0 for i in range(0,max_atomType+1)]    # lookup charge by atom
+vdw_by_type=[(0.0,0.0) for i in range(0,max_atomType+1)] # lookup epsilon & sigma
+
+
+
+#atom is declared this way so for sorting purposes.  
+#atom contains the following data upon allocation
+#atom[][0]=atom_id( Important for partial charges and non_bonded interactions)
+#atom[][1]=atom_ffid( Important for stretches, bending, torsions and impropers)
+#atom[][2]=atom_mass
+#atom[][3]=partial charge
+#atom[][4]=non_bonding sigma
+#atom[][5]=non_bonding epsilon
+#atom[][6]=atom comment
+bond=[]
+#bond contains the following data
+#bond[0]=atom 1 ffid
+#bond[1]=atom 2 ffid
+#bond[2]=bond spring constant(OPLS-aa compatible)
+#bond[3]=equilibrium bond distance(Angstrom)
+angle=[]
+#angle contains the following data
+#angle[0]=atom 1 ffid
+#angle[1]=atom 2 ffid
+#angle[2]=atom 3 ffid
+#angle[3]=spring constant
+#angle[4]=equilibrium angle (degrees)
+dihedral=[]
+#dihedral contains the following data
+#dihedral[0]=atom 1 ffid
+#dihedral[1]=atom 2 ffid
+#dihedral[2]=atom 3 ffid
+#dihedral[3]=atom 4 ffid
+#dihedral[4]=v1
+#dihedral[5]=v2
+#dihedral[6]=v3
+#dihedral[7]=v4
+improper=[]
+#improper[0]=atom 1 ffid
+#improper[1]=atom 2 ffid(central atom)
+#improper[2]=atom 3 ffid
+#improper[3]=atom 4 ffid
+#improper[4]=spring coefficient
+#improper[5]=equilibrium angle
+
+
+#This section gets all the parameters from the force field file
+for line in lines:
+
+   # skip over text after a # comment character
+   ic = line.find('#') 
+   if ic != -1:
+      line = (line[:ic]).strip()
+   else:
+      line = line.strip()
+
+   if line.find("atom") == 0:
+      line=line.split()
+      atom[int(line[1])-1]=[int(line[1]),int(line[2]),float(line[-2]),
+                            0.0,0.0,0.0," ".join(line[3:-2])]    
+   elif line.find("vdw") == 0:
+      line=line.split()
+      #vdw_temp.append([float(line[1]),float(line[2]),float(line[3])])
+      if (int(line[1]) <= max_atomType):
+         vdw_by_type[int(line[1])] = (float(line[2]),float(line[3]))
+   elif line.find("bond") == 0:
+      line=line.split()
+      bond.append([int(line[1]),int(line[2]),float(line[3]),float(line[4])])
+   elif line.find("angle") == 0:
+      line=line.split()
+      angle.append([int(line[1]),int(line[2]),int(line[3]),
+      float(line[4]),float(line[5])])
+   elif line.find("torsion") == 0:
+      line=line.split()
+      dihedral.append([int(line[1]),int(line[2]),int(line[3]),int(line[4]),
+      float(line[5]),float(line[8]), float(line[11]), 0.0])
+   elif line.find("charge") == 0:
+      line=line.split()
+      #charge_temp.append([int(line[1]),float(line[2])])
+      if (int(line[1]) <= max_atomType):
+         charge_by_type[int(line[1])] = float(line[2])
+   elif line.find("imptors") == 0:
+      line=line.split()
+      improper.append([int(line[1]), int(line[2]), 
+      int(line[3]), int(line[4]), float(line[5]), float(line[6])])
+
+if len(atom) > 600:
+   sys.stderr.write("WARNING: The number of atom types in your file exceeds 600\n"
+                    "         (You were supposed to edit out the atoms you don't need.\n"
+                    "          Not doing this may crash your computer.)\n"
+                    "\n"
+                    "         Proceed? (Y/N): ")
+   reply = sys.stdin.readline()
+   if find(reply.strip().lower(), 'y') != 0:
+      exit(0)
+
+#adding the charge and Lennard Jones parameters to
+#to each atom type.
+#----------------------------------------------#
+for i in range(0,len(atom)):
+   atom_type_num = atom[i][0]
+   #q = charge_by_type.get(atomTypeNum)
+   #if q:
+   #   atom[i][3] = q
+   if atom_type_num != -10000:
+      q = charge_by_type[atom_type_num]
+      atom[i][3] = q
+
+for i in range(0,len(atom)):
+   atom_type_num = atom[i][0]
+   #vdw_params = vdw_by_type.get(atomTypeNum)
+   #if vdw_params:
+   #   atom[i][4] = vdw_params[0]
+   #   atom[i][5] = vdw_params[1]
+   if atom_type_num != -10000:
+      vdw_params = vdw_by_type[atom_type_num]
+      atom[i][4] = vdw_params[0]
+      atom[i][5] = vdw_params[1]
+   
+del(charge_by_type)
+del(vdw_by_type)
+
+#----------------------------------------------------------#
+#begin writing content to lt file
+g.write("OPLSAA {\n\n" )
+
+#write out the atom masses
+#----------------------------------------------------------#
+g.write("  write_once(\"Data Masses\"){\n")#checked with gaff
+for i,x in enumerate(atom):
+   if x[0] != -10000:
+     g.write("    @atom:{} {} #{} partial charge={}\n".format(
+     x[0],x[2],x[6],x[3]))
+g.write("  } #(end of atom masses)\n\n")
+#----------------------------------------------------------#
+
+
+#write out the pair coefficients
+#----------------------------------------------------------#
+g.write("  write_once(\"In Settings\"){\n")#checked with gaff
+for i,x in enumerate(atom):
+  if x[0] != -10000:
+   g.write("    pair_coeff @atom:{0} @atom:{0} lj/cut/coul/long {1} {2}\n".format(x[0],x[5],x[4]))
+g.write("  } #(end of pair coeffs)\n\n")
+
+g.write("  write_once(\"In Charges\"){\n")#checked with gaff
+for i,x in enumerate(atom):
+  if x[0] != -10000:
+   g.write("    set type @atom:{0} charge {1}\n".format(x[0],x[3]))
+g.write("  } #(end of atom charges)\n\n")
+
+#-----------------------------------------------------------#
+
+# This part of the code creates a lookup dictionary
+# that allows you to find every type of atom by its 
+# force field id. force field id is the id number
+# relevant to bonds, angles, dihedrals, and impropers.
+# This greatly increases the speed of angle, bond, dihedral
+# and improper assignment.
+#------------------------------------------------------------#
+atom=sorted(atom,key=itemgetter(1))
+atom_ffid=0
+for x in atom:
+        if x[1]==atom_ffid:
+                atom_lookup[x[1]].append(x[0])
+        elif x[1]>atom_ffid:
+           atom_lookup[x[1]]=[x[0]]
+           atom_ffid=x[1]
+atom_lookup[0]=["*"]
+#-------------------------------------------------------------#
+
+
+#writing out the bond coefficients and bond parameters#
+#-------------------------------------------------------------#
+g.write("  write_once(\"In Settings\") {\n")
+index1=0
+for x in bond:
+  for y in atom_lookup.get(x[0],[]):
+    for z in atom_lookup.get(x[1],[]):
+      #g.write("    bond_coeff @bond:{}-{} harmonic {} {}\n".format(y,z,x[2]/2,x[3]))
+      # Miguel Gonzales corrected this line to:
+      g.write("    bond_coeff @bond:{}-{} harmonic {} {}\n".format(y,z,x[2],x[3]))
+      h.write("    @bond:{0}-{1} @atom:{0} @atom:{1}\n".format(y,z))
+g.write("  } #(end of bond_coeffs)\n\n")
+h.seek(0,0)      
+g.write("  write_once(\"Data Bonds By Type\") {\n")
+for line in h.readlines():
+  g.write(line)
+g.write("  } #(end of bonds by type)\n\n")
+del(bond)
+h.close()
+#-----------------------------------------------------------#
+h=open("temp.txt","w+")
+
+#writing out angle coefficients and angles by type.---------#
+#-----------------------------------------------------------#  
+g.write("  write_once(\"Data Angles By Type\"){\n") 
+for x in angle:
+  for y in atom_lookup.get(x[0],[]):
+    for z in atom_lookup.get(x[1],[]):
+      for u in atom_lookup.get(x[2],[]):
+         #print(y,z,u,x)
+         #h.write("    angle_coeff @angle:{}-{}-{} harmonic {} {}\n".format(y,z,u,x[3]/2.0,x[4]))
+         # Miguel Gonzales corrected this line:
+         h.write("    angle_coeff @angle:{}-{}-{} harmonic {} {}\n".format(y,z,u,x[3],x[4]))
+         g.write("    @angle:{0}-{1}-{2} @atom:{0} @atom:{1} @atom:{2}\n".format(y,z,u))
+
+
+g.write("  } #(end of angles by type)\n\n") 
+h.seek(0,0)
+g.write("  write_once(\"In Settings\" ){\n")
+for line in h.readlines():
+        g.write(line)
+g.write("  } #(end of angle_coeffs)\n\n")                    
+del(angle)           
+h.close()
+#----------------------------------------------------------#
+
+#writing dihedrals by type and dihedral coefficients-------#
+h=h=open("temp.txt","w+")
+g.write("  write_once(\"Data Dihedrals By Type\") {\n")
+#print(atom_lookup)
+for x in dihedral:
+  for y in atom_lookup.get(x[0],[]):
+    for z in atom_lookup.get(x[1],[]):
+      for u in atom_lookup.get(x[2],[]): 
+        for v in atom_lookup.get(x[3],[]):
+          if x[0]!=0 and x[3]!=0:
+            g.write("    @dihedral:{0}-{1}-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(
+            y,z,u,v))
+            h.write("    dihedral_coeff @dihedral:{}-{}-{}-{} opls {} {} {} {}\n".format(
+            y,z,u,v,x[4],x[5],x[6],x[7]))
+          elif x[0]==0 and x[3]!=0:
+            g.write("    @dihedral:0-{1}-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(
+            y,z,u,v))
+            h.write("    dihedral_coeff @dihedral:0-{}-{}-{} opls {} {} {} {}\n".format(
+            z,u,v,x[4],x[5],x[6],x[7]))
+          elif x[0]==0 and x[3]==0:
+            g.write("    @dihedral:0-{1}-{2}-0 @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(
+            y,z,u,v))
+            #h.write("    dihedral_coeff @dihedral:0-{}-{}-0 harmonic {} {} {} {}\n".format(
+            h.write("    dihedral_coeff @dihedral:0-{}-{}-0 opls {} {} {} {}\n".format(
+            z,u,x[4],x[5],x[6],x[7]))       
+ 
+del(dihedral)
+g.write("  } #(end of Dihedrals by type)\n\n")               
+h.seek(0,0)   
+g.write("  write_once(\"In Settings\") {\n") 
+for line in h.readlines():
+   g.write(line)
+g.write("  } #(end of dihedral_coeffs)\n\n")
+h.close()
+#-----------------------------------------------------------------------#
+
+#----writing out improper coefficients and impropers by type------------# 
+h=open("temp.txt","w+")
+g.write("  write_once(\"Data Impropers By Type (opls_imp.py)\") {\n")
+for x in improper:
+  for y in atom_lookup.get(x[0],[]):
+    for z in atom_lookup.get(x[1],[]):
+      for u in atom_lookup.get(x[2],[]): 
+        for v in atom_lookup.get(x[3],[]):
+         # Notation: let I,J,K,L denote the atom types ("biotypes") 
+         #  listed in the order they appear in the "oplsaa.prm" file.
+         # (I think J and L are represented by "u" and "v" in the code here.)
+         # It looks like the "oplsaa.prm" file distributed with tinker
+         # treats the third atom ("K") as the central atom.
+         # After checking the code, it appears that the improper angle is
+         # calculated as the angle between the I,J,K and the J,K,L planes
+         if x[0]==0 and x[1]==0 and x[3]==0:
+            g.write("    @improper:0-0-{2}-0 @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(y,z,u,v))
+            h.write("    improper_coeff @improper:0-0-{2}-0 harmonic {4} {5} \n".format(y,z,u,v,x[4]/2,180))
+         else:
+            g.write("    @improper:0-0-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(y,z,u,v))
+            h.write("    improper_coeff @improper:0-0-{2}-{3} harmonic {4} {5} \n".format(y,z,u,v,x[4]/2,180))
+
+
+g.write("  } #(end of impropers by type)\n\n") 
+h.seek(0,0)   
+g.write("  write_once(\"In Settings\") {\n") 
+for line in h.readlines():
+   g.write(line)
+g.write("  } #(end of improp_coeffs)\n\n")
+#-----------------------------------------------------------------------#
+
+#This section writes out the input parameters required for an opls-aa simulation
+# lammps.
+g.write("  write_once(\"In Init\") {\n")
+g.write("    units real\n")
+g.write("    atom_style full\n")
+g.write("    bond_style hybrid harmonic\n")
+g.write("    angle_style hybrid harmonic\n")
+g.write("    dihedral_style hybrid opls\n")
+g.write("    improper_style hybrid harmonic\n")
+#g.write("    pair_style hybrid lj/cut/coul/cut 10.0 10.0\n")
+g.write("    pair_style hybrid lj/cut/coul/long 10.0 10.0\n")
+g.write("    pair_modify mix geometric\n")
+g.write("    special_bonds lj/coul 0.0 0.0 0.5\n")    
+g.write("    kspace_style pppm 0.0001\n")
+g.write("  } #end of init parameters\n\n")
+g.write("} # OPLSAA\n")
+f.close()
+g.close()
+h.close()
+os.remove("temp.txt")
+
+
+sys.stderr.write("...finished.\n")
+
+
+
+   
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
new file mode 100644
index 0000000000..ea7a9ade76
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
@@ -0,0 +1,146 @@
+#   This file is a heavily redacted version of the "oplsaa.prm" file distributed
+# with TINKER (Downloaded April, 2014).  This version only contains information
+# relevant to alkane chains.  The complete version of that file works with most
+# small organic molecules and you can use that file with moltemplate too.
+# Unfortunately, I do not own or have permission to distribute that file.  
+# You can download the latest complete version of that file here:
+#
+# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
+#
+#   When building your own molecules, you should download this file, and delete
+# only the lines from the "atoms" section which you don't need. (But leave the
+# rest of that file alone.)  Rename the resulting file "oplsaa_subset.prm"
+# Then you can create an oplsaa.lt file (which moltemplate.sh needs) this way:
+#   python oplsaa_moltemplate.py oplsaa_subset.prm
+# Then copy the newly created "oplsa.lt" file to the directory where you
+# plan to run moltemplate, and run moltemplate:
+#   moltemplate system.lt
+
+
+      ##############################
+      ##                          ##
+      ##  Force Field Definition  ##
+      ##                          ##
+      ##############################
+
+
+forcefield              OPLS-AA
+
+vdwindex                TYPE
+vdwtype                 LENNARD-JONES
+radiusrule              GEOMETRIC
+radiustype              SIGMA
+radiussize              DIAMETER
+epsilonrule             GEOMETRIC
+torsionunit             0.5
+imptorunit              0.5
+vdw-14-scale            2.0
+chg-14-scale            2.0
+electric                332.06
+dielectric              1.0
+
+
+      #############################
+      ##                         ##
+      ##  Literature References  ##
+      ##                         ##
+      #############################
+
+
+The parameters supplied with TINKER are from "OPLS All-Atom Parameters
+for Organic Molecules, Ions, Peptides & Nucleic Acids, July 2008" as
+provided by W. L. Jorgensen, Yale University during June 2009. These
+parameters are taken from those distributed with BOSS Version 4.8.
+
+Note that "atom type" numbers and not "atom class" numbers are used
+to index van der Waals parameters, see the "vdwindex" keyword above
+
+The atom types with (UA) in the description are "united atom" values,
+ie, OPLS-UA, where any nonpolar hydrogen atoms are combined onto their
+attached atoms. All other parameters are "all-atom", OPLS-AA, including
+explicit hydrogen atoms.
+
+
+      #############################
+      ##                         ##
+      ##  Atom Type Definitions  ##
+      ##                         ##
+      #############################
+
+
+atom         80   13    CT    "Alkane CH3-"                  6    12.011    4
+atom         81   13    CT    "Alkane -CH2-"                 6    12.011    4
+atom         85   46    HC    "Alkane H-C"                   1     1.008    1
+
+
+      ################################
+      ##                            ##
+      ##  Van der Waals Parameters  ##
+      ##                            ##
+      ################################
+
+
+vdw          80               3.5000     0.0660
+vdw          81               3.5000     0.0660
+vdw          85               2.5000     0.0300
+
+
+bond         13   13          268.00     1.5290
+bond         13   46          340.00     1.0900
+
+
+      ################################
+      ##                            ##
+      ##  Angle Bending Parameters  ##
+      ##                            ##
+      ################################
+
+
+angle        13   13   13      58.35     112.70
+angle        46   13   46      33.00     107.80
+angle        13   13   46      37.50     110.70
+
+
+      ############################
+      ##                        ##
+      ##  Torsional Parameters  ##
+      ##                        ##
+      ############################
+
+
+    ###################################################################
+    ##                                                               ##
+    ##  Alternative Torsional Parameter Values for Use with OPLS-AA  ##
+    ##                                                               ##
+    ##  For some torsions, OPLS-AA has multiple possible parameter   ##
+    ##  values; the list below shows functional groups for which     ##
+    ##  these alternate (commented) values should be preferred; the  ##
+    ##  values are in the same order as in the full parameter list   ##
+    ##                                                               ##
+    ##   13   13   13   13      hydrocarbon (default)                ##
+    ##   13   13   13   13      perfluoroalkane                      ##
+    ##                                                               ##
+    ###################################################################
+
+
+torsion       0   13   13   13      1.711 0.0 1  -0.500 180.0 2   0.663 0.0 3
+#torsion      0   13   13   13     -1.336 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      13   13   13   13      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
+#torsion   13   13   13   13  6.622 0. 1 0.948 180. 2 -1.388 0. 3 -2.118 180. 4
+torsion      13   13   13   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+torsion      46   13   13   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+
+
+
+
+      ########################################
+      ##                                    ##
+      ##  Atomic Partial Charge Parameters  ##
+      ##                                    ##
+      ########################################
+
+
+charge       80              -0.1800
+charge       81              -0.1200
+charge       85               0.0600
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/system.lt
new file mode 100644
index 0000000000..4e0cfaec69
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/system.lt
@@ -0,0 +1,18 @@
+import "hexadecane.lt"  # <- defines the "Hexadecane" molecule type.
+
+# Periodic boundary conditions:
+write_once("Data Boundary") {
+   0.0  62.4  xlo xhi
+   0.0  62.4  ylo yhi
+   0.0  62.4  zlo zhi
+}
+
+molecules = new Hexadecane [12].move(0, 0, 5.2)
+                           [12].move(0, 5.2, 0)
+                           [2].move(31.2, 0, 0)
+
+
+# NOTE: The spacing between molecules is large.  There should be extra room to
+# move during the initial stages of equilibration.  However, you will have to
+# run the simulation at NPT conditions later to compress the system to a 
+# more realistic density.
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/run.in.npt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/run.in.npt
new file mode 100644
index 0000000000..4b79b54478
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/run.in.npt
@@ -0,0 +1,86 @@
+# PREREQUISITES:
+#
+#     You must use moltemplate.sh to create 3 files:
+#        system.data  system.in.init  system.in.settings
+#     (Follow the instructions in README_setup.sh, 
+#      or run the file as a script using ./README_setup.sh)
+
+# ------------------------------- Initialization Section --------------------
+
+include         system.in.init
+
+# ------------------------------- Atom Definition Section -------------------
+
+read_data       system.data
+
+# ------------------------------- Settings Section --------------------------
+
+include         system.in.settings
+
+# ------------------------------- Run Section -------------------------------
+
+# To avoid explosions, I have a 4-step equilibraion process (expand, minimize, 
+# reorient, compress).  The system (as defined in the "system.data" file) 
+# is already expanded.  That means there are 3 steps left:
+
+dump            dumpeq1 all custom 50 traj_eq1_min.lammpstrj id mol type x y z ix iy iz
+thermo          50
+
+# -- Equilibration: part 1: initial minimization --
+
+# Note: In general, it's always a good idea to minimize the system at first.
+
+minimize 1.0e-5 1.0e-7 100000 400000
+undump          dumpeq1
+
+write_data   system_after_eq1_min.data
+
+# -- Equilibration part 2: reorienting the molecules (NVT) --
+
+timestep        1.0
+dump dumpeq2 all custom 200 traj_eq2_reorient.lammpstrj id mol type x y z ix iy iz
+
+# Run the system at high temperature (at constant volume) to reorient the
+# the molecules (which would otherwise be pointing in the same direction).
+
+# To speed it up, I randomize the atomic positions for a few thousand steps 
+# using fix langevin (and fix nve).  Then I switch to fix nvt (Nose-Hoover).
+# (If I start with fix nvt (Nose-Hoover), it seems to get "stuck" for a while.)
+
+
+fix fxlan all langevin  900.0 900.0  120 48279
+fix fxnve all nve
+
+run             4000
+
+unfix fxlan
+unfix fxnve
+# Now continue the simulation at high temperature using fix nvt (Nose-Hoover).
+fix fxnvt all nvt temp 900.0 900.0 100.0
+
+run             50000
+undump dumpeq2
+
+
+write_data   system_after_eq2_reorient.data
+
+unfix fxnvt
+
+# -- equilibration part 3: Equilibrating the density (NPT) --
+
+# Originally, the simulation box (in "system.data" and "system.lt") was 
+# unrealistically large.  The spacing between the molecules was large also.
+# I did this to enable the molecules to move freely and reorient themselves.
+# After doing that, we should run the simulation under NPT conditions to 
+# allow the simulation box to contract to it's natural size.  We do that here:
+# We begin the simulation at 100 barr (a relatively low pressure), and
+# slowly decrease it to 1 barr, maintianing the temperature at 300K.
+
+dump dumpeq3 all custom 200 traj_eq3_npt.lammpstrj id mol type x y z ix iy iz
+fix fxnpt all npt temp 900.0 300.0 100.0 iso 100.0 1.0 1000.0 drag 2.0
+
+timestep        1.0
+run             100000
+
+write_data   system_after_eq3_npt.data
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/run.in.nvt
new file mode 100644
index 0000000000..0bb7699896
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/run.in.nvt
@@ -0,0 +1,43 @@
+# PREREQUISITES:
+#
+#   1) You must use moltemplate.sh to create 3 files:
+#        system.data  system.in.init  system.in.settings
+#      (Follow the instructions in README_setup.sh, 
+#       or run the file as a script using ./README_setup.sh)
+#   2) You must equilibrate the system beforehand using "run.in.npt".
+#      This will create the file "system_after_npt.data" which this file reads.
+#      (Note: I have not verified that this equilibration protocol works well.)
+
+# ------------------------------- Initialization Section --------------------
+
+include         system.in.init
+
+# ------------------------------- Atom Definition Section -------------------
+
+
+# Read the coordinates generated by an earlier NPT simulation
+
+read_data       system_after_eq3_npt.data
+
+# (The "write_restart" and "read_restart" commands were buggy in 2012, 
+#  but they should work also.  I prefer "write_data" and "read_data".)
+
+
+# ------------------------------- Settings Section --------------------------
+
+include         system.in.settings
+
+# ------------------------------- Run Section -------------------------------
+
+# -- simulation protocol --
+
+
+timestep        1.0
+dump            1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
+fix             fxnvt all nvt temp 350.0 350.0 500.0 tchain 1
+thermo          100
+#thermo_modify  flush yes
+
+run		50000
+
+write_data   system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/README.TXT
new file mode 100644
index 0000000000..d323e7c71c
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/README.TXT
@@ -0,0 +1,33 @@
+This example contains a mixture of water(SPCE) and methane.
+The methane molecules use OPLSAA force-field, but the water molecules do not.
+
+---- Details ----
+
+The methane molecules in this example use the OPLSAA force-field.  This means
+that when we define "Methane", we only specify the atom names, bond list, 
+and coordinates.  We then use oplsaa_moltemplate.py and moltemplate.sh to load
+the OPLSAA force-field parameters (and atom charges) for the Methane molecule
+from an external file ("oplsaa.lt".  Read the "oplsaa_lt_generator/README.TXT"
+file for details.)  Consequently, the "moltemplate_files/methane.lt" file 
+contains these lines which refer to OPLSAA:
+
+import "oplsaa.lt"
+Methane inherits OPLSAA { ...
+
+However the "SPCE" (water) molecules does NOT use a database to look up the
+force-field parameters for this tiny molecule.
+Instead, the "moltemplate_files/spce.lt" file declares all of the angle
+interactions, atom properties and force-field parameters for water explicitly.
+(Consequently, it makes no mention of "oplsaa.lt" or "OPLSAA".)
+
+
+-------- Instructions: ---------
+
+More detailed instructions on how to build LAMMPS input files and 
+run a short simulation are provided in other README files.
+
+step 1)
+README_setup.sh
+
+step 2)
+README_run.sh
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/README_run.sh b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/README_run.sh
new file mode 100755
index 0000000000..8b01ab92d7
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/README_run.sh
@@ -0,0 +1,39 @@
+# --- Running LAMMPS ---
+# -------- REQUIREMENTS: ---------
+# 1) This example requires building LAMMPS with the "USER-MISC" package.
+#    (because it makes use of "gaff.lt" which uses dihedral_style fourier)
+#    To do this, type "make yes-user-misc" before compiling LAMMPS.
+#   http://lammps.sandia.gov/doc/Section_start.html#start_3
+# -------- PREREQUISITES: --------
+# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
+# input scripts which link to the input scripts and data files
+# you hopefully have created earlier with moltemplate.sh:
+#   system.in.init, system.in.settings, system.data
+# If not, carry out the instructions in "README_setup.sh".
+#
+#  -- Instructions: --
+# If "lmp_linux" is the name of the command you use to invoke lammps,
+# then you would run lammps on these files this way:
+
+
+lmp_linux -i run.in.npt  # minimization and simulation at constant pressure
+lmp_linux -i run.in.nvt  # minimization and simulation at constant volume
+
+#(Note: The constant volume simulation lacks pressure equilibration. These are
+#       completely separate simulations. The results of the constant pressure
+#       simulation might be ignored when beginning the simulation at constant 
+#       volume.  (This is because restart files in LAMMPS don't always work,
+#       and I was spending a lot of time trying to convince people it was a
+#       LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
+#       Read the "run.in.nvt" file to find out how to use the "read_restart"
+#       command to load the results of the pressure-equilibration simulation,
+#       before beginning a constant-volume run.
+
+
+
+
+
+# If you have compiled the MPI version of lammps, you can run lammps in parallel
+#mpirun -np 4 lmp_linux -i run.in.npt
+#mpirun -np 4 lmp_linux -i run.in.nvt
+# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/README_setup.sh
new file mode 100755
index 0000000000..d80df900ef
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/README_setup.sh
@@ -0,0 +1,36 @@
+# -------- REQUIREMENTS: ---------
+#  You must define your MOLTEMPLATE_PATH environment variable
+#  and set it to the "common" subdirectory of your moltemplate distribution.
+#  (See the "Installation" section in the moltemplate manual.)
+
+
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+  # Create the "oplsaa.lt" file which moltemplate will need
+
+  cd oplsaa_lt_generator/
+  ./oplsaa_moltemplate.py  oplsaa_subset.prm
+  mv -f oplsaa.lt ..
+  cd ..
+
+  # run moltemplate
+
+  moltemplate.sh system.lt
+
+  # This will generate various files with names ending in *.in* and *.data. 
+  # Move them to the directory where you plan to run LAMMPS (in this case "../")
+  mv -f system.data system.in* ../
+
+  # Optional:
+  # The "./output_ttree/" directory is full of temporary files generated by 
+  # moltemplate.  They can be useful for debugging, but are usually thrown away.
+  rm -rf output_ttree/
+
+  # Optional:
+  # Delete the "oplsaa.lt" file:
+  rm -f oplsaa.lt
+
+
+
+cd ../
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/README_visualize.txt
new file mode 100644
index 0000000000..019afc1444
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/README_visualize.txt
@@ -0,0 +1,87 @@
+
+ ------- To view a lammps trajectory in VMD --------
+
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.  
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu  Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+   topo readlammpsdata system.data full
+   animate write psf system.psf
+
+2) 
+
+Later, to Load a trajectory in VMD:
+
+  Start VMD
+  Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+  (Don't close the window yet.)
+ -Browse to select the trajectory file.
+  If necessary, for "file type" select: "LAMMPS Trajectory"
+  Load it.
+
+   ----  A note on trajectory format: -----
+If the trajectory is a DUMP file, then make sure the it contains the
+information you need for pbctools (see below.  I've been using this 
+command in my LAMMPS scripts to create the trajectories:
+
+  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
+
+It's a good idea to use an atom_style which supports molecule-ID numbers 
+so that you can assign a molecule-ID number to each atom.  (I think this 
+is needed to wrap atom coordinates without breaking molecules in half.)
+
+Of course, you don't have to save your trajectories in DUMP format, 
+(other formats like DCD work fine)  I just mention dump files 
+because these are the files I'm familiar with.
+
+3) -----  Wrap the coordinates to the unit cell
+          (without cutting the molecules in half)
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu  Extensions->Tk Console
+d) Try entering these commands:
+
+    pbc wrap -compound res -all
+    pbc box
+
+    ----- Optional ----
+    Sometimes the solvent or membrane obscures the view of the solute.
+    It can help to shift the location of the periodic boundary box 
+    To shift the box in the y direction (for example) do this:
+
+    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
+    pbc box -shiftcenterrel {0.0 0.15 0.0}
+
+    Distances are measured in units of box-length fractions, not Angstroms.
+
+    Alternately if you have a solute whose atoms are all of type 1, 
+    then you can also try this to center the box around it:
+
+    pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+4) 
+    You should check if your periodic boundary conditions are too small.
+    To do that:
+       select Graphics->Representations menu option
+       click on the "Periodic" tab, and 
+       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
+
+5) Optional: If you like, change the atom types in the PSF file so 
+   that VMD recognizes the atom types, use something like:
+
+sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
+sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
+sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
+
+(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/methane.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/methane.lt
new file mode 100644
index 0000000000..bb8f0469cf
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/methane.lt
@@ -0,0 +1,32 @@
+import "oplsaa.lt"
+
+# Atom type numbers are from the "oplsaa_subset.prm" 
+# file used to generate "oplsaa.lt".
+
+# atom         83   13    CT    "Methane CH4"
+# atom         85   46    HC    "Alkane H-C"
+
+Methane inherits OPLSAA {
+
+  # atomID   molID  atomTyle  charge     X        Y          Z
+  write('Data Atoms') {
+    $atom:C  $mol:. @atom:83   0.0   0.000000   0.000000   0.000000
+    $atom:H1 $mol:. @atom:85   0.0   0.000000   0.000000   1.089000
+    $atom:H2 $mol:. @atom:85   0.0   1.026719   0.000000  -0.363000
+    $atom:H3 $mol:. @atom:85   0.0  -0.513360  -0.889165  -0.363000
+    $atom:H4 $mol:. @atom:85   0.0  -0.513360   0.889165  -0.363000
+  }
+
+  #  Charges will be assigned by OPLSAA, so we leave them 0.0 here.
+  #
+  #  (The "." in "$mol:." refers to this molecule-object's molecule-ID number.
+  #   The "." simply means this molecule is not a part of a larger molecule.)
+
+  write('Data Bond List') {
+    $bond:CH1 $atom:C $atom:H1
+    $bond:CH2 $atom:C $atom:H2
+    $bond:CH3 $atom:C $atom:H3
+    $bond:CH4 $atom:C $atom:H4
+  }
+
+} # Methane
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
new file mode 100644
index 0000000000..d5e469af37
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
@@ -0,0 +1,3 @@
+
+OPLSAA force-field conversion tools provided by Jason Lambert.
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/README.TXT
new file mode 100644
index 0000000000..00fd871b00
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/README.TXT
@@ -0,0 +1,108 @@
+This directory contains instructions for creating a a moltemplate file
+("oplsaa.lt") containing force-field definitions relevant to the "Methane" 
+molecule.  (However, these instructions should work for other molecules too.)
+
+--- Instructions ---
+
+First, check and see if there is an "oplsaa_subset.prm" file present.
+If not, then download this file:
+
+http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
+   This file is also available here:
+http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm
+
+and save this file as "oplsaa_subset.prm".  Then you must EDIT THIS FILE
+so that it only contains atom types you plan to have in your simulation
+(see below for details).  Then run the opls_moltemplate.py script this way:
+
+
+python oplsaa_moltemplate.py  oplsaa_subset.prm
+
+
+This will create a file named "oplsaa.lt"
+Look over the newly created "oplsaa.lt" file.
+Then move this file to wherever you plan to run moltemplate.  For example:
+
+mv -f oplsaa.lt ..
+
+----- DETAILS: Editing the "oplsaa_subset.prm" file -------
+
+Again, before you run "oplsaa_moltemplate.py", you must edit the "oplsaa.prm"
+file (or "oplsaa_subset.prm file) and eliminate atom types which do not 
+correspond to any of the atoms in your simulation.  This means you must
+look for lines near the beginning of this file which begin with the word "atom"
+and refer to atom types which appear in the simulation you plan to run.  All
+other lines (beginning with the word "atom") must be deleted or commented out.
+(Leave the rest of the file alone.)
+
+For example:
+If you were working with methane, you would delete every line
+beginning with the word "atom", except for these two lines:
+
+
+atom         83   13    CT    "Methane CH4"                  6    12.011    4
+atom         85   46    HC    "Alkane H-C"                   1     1.008    1
+
+
+Then you are ready to run oplsaa_moltemplate.py on this file.
+
+(Note: Atom type numbers, like "83", "85", "46", etc... may vary depending on
+ when you downloaded "oplsaa.prm".)
+
+
+----- Using the "oplsaa.lt" file -----
+
+Once you have created the "oplsaa.lt" file, you can create files (like 
+ethylene.lt) which define molecules that refer to these atom types.
+Here is an excerpt from "methane.lt":
+
+import "oplsaa.lt"
+Methane inherits OPLSAA {
+  write('Data Atoms') { 
+    list of atoms goes here ...
+  }
+  write('Data Bond List') { 
+    list of bonds goes here ...
+  }
+}
+
+And then run moltemplate.
+
+
+-----------  CHARGE: -----------
+
+By default, the OPLSAA force-field assigns atom charge according to atom type.
+When you run moltemplate, it will create a file named "system.in.charges",
+containing commands like:
+
+set type 2 charge -0.42
+set type 3 charge 0.21
+
+(This assumes your main moltemplate file is named "system.lt".  If it was
+named something else, eg "polymer.lt", then the file created by moltemplate
+will be named "polymer.in.charges".)
+
+Include these commands somewhere in your LAMMPS input script 
+(or use the LAMMPS "include" command to load the commands in system.in.charges)
+
+Note that the atom numbers (eg "2", "3") in this file will not match the 
+OPLS atom numbers.  (Check the output_ttree/ttree_assignments.txt file,
+created by moltemplate, to see a table of "@atom" type numbers translated 
+from OPLSAA into LAMMPS.)
+
+----------- CREDIT -----------
+
+If you use these tools and you publish a paper using OPLSAA, please also cite 
+the TINKER program.  (Because these examples use the "oplsaa.prm" file which
+is distributed with TINKER.)  I think these are the relevant citations:
+
+1) Ponder, J. W., & Richards, F. M. (1987). "An efficient newton�like method for molecular mechanics energy minimization of large molecules. Journal of Computational Chemistry", 8(7), 1016-1024.
+
+2) Ponder, J. W, (2004) "TINKER: Software tools for molecular design", http://dasher.wustl.edu/tinker/
+
+-------------------------------
+
+Andrew Jewett and Jason Lambert
+May, 2014
+
+Please email bugs to jewett.aij@gmail.com and jlamber9@gmail.com
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/oplsaa_moltemplate.py b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/oplsaa_moltemplate.py
new file mode 100755
index 0000000000..32980aab1f
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/oplsaa_moltemplate.py
@@ -0,0 +1,408 @@
+#! /usr/bin/env python
+#
+# The purpose of this script is to create a moltemplate lt file for the oplsaa.
+# forcefield.  This will assist researchers in building complex simulations using
+# this OPLS-UA and the OPLS-AA forcefields.
+
+__author__="Jason Lambert"
+# (some additional corrections by Miguel Gonzalez and Andrew Jewett)
+__version__="0.18"
+
+import sys
+import os
+from operator import itemgetter
+
+g_program_name    = __file__.split('/')[-1]
+
+#  To do that, first make a copy of the \"oplsaa.prm\" file
+#  (which can be downloaded from the TINKER web site).
+#  The lines in this file beginning with the word \"atoms\" should
+#  define the atoms which you plan to put in your simulation. All other 
+#  lines beginning with the word \"atoms\" should be deleted.
+#  (Leave the other sections of this file alone.)
+#""")
+
+
+
+#input data from file containing opls aa force field parameters.
+try:
+   f=open(sys.argv[1],"r")
+except:
+   sys.stderr.write("Error: \n"
+   "    You need to specify a file name as an input argument:\n"
+   "    python oplsaa_moltemplate.py <forcefield file name>\n"
+   "    (or the file name is specified incorrectly)\n")
+   sys.exit()
+
+
+sys.stderr.write(g_program_name+", version "+__version__+"\n"
+                 "Reading parameter file...\n")
+
+
+#output lt file
+g=open("oplsaa.lt","w")
+
+
+
+lines = f.readlines()
+
+
+
+# Ignore/Comment out lines before the "##  Atom Type Definitions  ##" section.
+
+for i in range(0, len(lines)):
+   if (lines[i].find("##  Atom Type Definitions  ##") != -1):
+      break
+   else:
+      lines[i] = '# ' + lines[i]
+
+
+# As of late 2014, there appear to be 906 atom types, but we don't assume this.
+# First try to infer out how many atom types there were in the original 
+# oplsaa.prm file, or at least find an upper bound on the atom-type numbers.
+# (Keep track of the maximum value of the first column in the "atom" section.)
+max_atomType = 0
+num_atomTypes = 0
+for line in lines:
+   # skip over text after a # comment character
+   ic = line.find('#') 
+   if ic != -1:
+      line = (line[:ic]).strip()
+   else:
+      line = line.strip()
+   # now look for lines beginning with the word "atom"
+   tokens = line.split()
+   if ((len(tokens)>2) and (tokens[0] == "atom")):
+       num_atomTypes += 1
+       if (int(tokens[1]) > max_atomType):
+          max_atomType = int(tokens[1])
+
+if num_atomTypes > 25:
+   sys.stderr.write("\n"
+      "(Note: If your computer freezes while running "+g_program_name+",\n"
+      "       it could be because you forgot to edit the .prm file.\n"
+      "       The original \"oplsaa.prm\" file distributed with TINKER has over 900 atom\n"
+      "       types.  If you run "+g_program_name+" on this file, it may freeze or\n"
+      "       crash.  Instead, run "+g_program_name+" on a SUBSET of the OPLS atoms\n"
+      "       relevant to your problem.  To do that, delete the lines from the .prm\n"
+      "       file beginning with \"atom\" which you do not need.)\n\n")
+
+#temporary storage file
+h=open("temp.txt","w+")
+atom_lookup={} #this dictionary contains all the atom ffid's as a key and the number of atoms with that key
+#atom=[[10000,10000] for i in range(906)]  <- don't assume there are 906 atoms
+atom=[[-10000,-10000] for i in range(0,max_atomType+1)]
+#charge_by_type={} # lookup charge by atom type
+#vdw_by_type={}    # lookup epsilon & sigma paramters by atom type
+charge_by_type=[0.0 for i in range(0,max_atomType+1)]    # lookup charge by atom
+vdw_by_type=[(0.0,0.0) for i in range(0,max_atomType+1)] # lookup epsilon & sigma
+
+
+
+#atom is declared this way so for sorting purposes.  
+#atom contains the following data upon allocation
+#atom[][0]=atom_id( Important for partial charges and non_bonded interactions)
+#atom[][1]=atom_ffid( Important for stretches, bending, torsions and impropers)
+#atom[][2]=atom_mass
+#atom[][3]=partial charge
+#atom[][4]=non_bonding sigma
+#atom[][5]=non_bonding epsilon
+#atom[][6]=atom comment
+bond=[]
+#bond contains the following data
+#bond[0]=atom 1 ffid
+#bond[1]=atom 2 ffid
+#bond[2]=bond spring constant(OPLS-aa compatible)
+#bond[3]=equilibrium bond distance(Angstrom)
+angle=[]
+#angle contains the following data
+#angle[0]=atom 1 ffid
+#angle[1]=atom 2 ffid
+#angle[2]=atom 3 ffid
+#angle[3]=spring constant
+#angle[4]=equilibrium angle (degrees)
+dihedral=[]
+#dihedral contains the following data
+#dihedral[0]=atom 1 ffid
+#dihedral[1]=atom 2 ffid
+#dihedral[2]=atom 3 ffid
+#dihedral[3]=atom 4 ffid
+#dihedral[4]=v1
+#dihedral[5]=v2
+#dihedral[6]=v3
+#dihedral[7]=v4
+improper=[]
+#improper[0]=atom 1 ffid
+#improper[1]=atom 2 ffid(central atom)
+#improper[2]=atom 3 ffid
+#improper[3]=atom 4 ffid
+#improper[4]=spring coefficient
+#improper[5]=equilibrium angle
+
+
+#This section gets all the parameters from the force field file
+for line in lines:
+
+   # skip over text after a # comment character
+   ic = line.find('#') 
+   if ic != -1:
+      line = (line[:ic]).strip()
+   else:
+      line = line.strip()
+
+   if line.find("atom") == 0:
+      line=line.split()
+      atom[int(line[1])-1]=[int(line[1]),int(line[2]),float(line[-2]),
+                            0.0,0.0,0.0," ".join(line[3:-2])]    
+   elif line.find("vdw") == 0:
+      line=line.split()
+      #vdw_temp.append([float(line[1]),float(line[2]),float(line[3])])
+      if (int(line[1]) <= max_atomType):
+         vdw_by_type[int(line[1])] = (float(line[2]),float(line[3]))
+   elif line.find("bond") == 0:
+      line=line.split()
+      bond.append([int(line[1]),int(line[2]),float(line[3]),float(line[4])])
+   elif line.find("angle") == 0:
+      line=line.split()
+      angle.append([int(line[1]),int(line[2]),int(line[3]),
+      float(line[4]),float(line[5])])
+   elif line.find("torsion") == 0:
+      line=line.split()
+      dihedral.append([int(line[1]),int(line[2]),int(line[3]),int(line[4]),
+      float(line[5]),float(line[8]), float(line[11]), 0.0])
+   elif line.find("charge") == 0:
+      line=line.split()
+      #charge_temp.append([int(line[1]),float(line[2])])
+      if (int(line[1]) <= max_atomType):
+         charge_by_type[int(line[1])] = float(line[2])
+   elif line.find("imptors") == 0:
+      line=line.split()
+      improper.append([int(line[1]), int(line[2]), 
+      int(line[3]), int(line[4]), float(line[5]), float(line[6])])
+
+if len(atom) > 600:
+   sys.stderr.write("WARNING: The number of atom types in your file exceeds 600\n"
+                    "         (You were supposed to edit out the atoms you don't need.\n"
+                    "          Not doing this may crash your computer.)\n"
+                    "\n"
+                    "         Proceed? (Y/N): ")
+   reply = sys.stdin.readline()
+   if find(reply.strip().lower(), 'y') != 0:
+      exit(0)
+
+#adding the charge and Lennard Jones parameters to
+#to each atom type.
+#----------------------------------------------#
+for i in range(0,len(atom)):
+   atom_type_num = atom[i][0]
+   #q = charge_by_type.get(atomTypeNum)
+   #if q:
+   #   atom[i][3] = q
+   if atom_type_num != -10000:
+      q = charge_by_type[atom_type_num]
+      atom[i][3] = q
+
+for i in range(0,len(atom)):
+   atom_type_num = atom[i][0]
+   #vdw_params = vdw_by_type.get(atomTypeNum)
+   #if vdw_params:
+   #   atom[i][4] = vdw_params[0]
+   #   atom[i][5] = vdw_params[1]
+   if atom_type_num != -10000:
+      vdw_params = vdw_by_type[atom_type_num]
+      atom[i][4] = vdw_params[0]
+      atom[i][5] = vdw_params[1]
+   
+del(charge_by_type)
+del(vdw_by_type)
+
+#----------------------------------------------------------#
+#begin writing content to lt file
+g.write("OPLSAA {\n\n" )
+
+#write out the atom masses
+#----------------------------------------------------------#
+g.write("  write_once(\"Data Masses\"){\n")#checked with gaff
+for i,x in enumerate(atom):
+   if x[0] != -10000:
+     g.write("    @atom:{} {} #{} partial charge={}\n".format(
+     x[0],x[2],x[6],x[3]))
+g.write("  } #(end of atom masses)\n\n")
+#----------------------------------------------------------#
+
+
+#write out the pair coefficients
+#----------------------------------------------------------#
+g.write("  write_once(\"In Settings\"){\n")#checked with gaff
+for i,x in enumerate(atom):
+  if x[0] != -10000:
+   g.write("    pair_coeff @atom:{0} @atom:{0} lj/cut/coul/long {1} {2}\n".format(x[0],x[5],x[4]))
+g.write("  } #(end of pair coeffs)\n\n")
+
+g.write("  write_once(\"In Charges\"){\n")#checked with gaff
+for i,x in enumerate(atom):
+  if x[0] != -10000:
+   g.write("    set type @atom:{0} charge {1}\n".format(x[0],x[3]))
+g.write("  } #(end of atom charges)\n\n")
+
+#-----------------------------------------------------------#
+
+# This part of the code creates a lookup dictionary
+# that allows you to find every type of atom by its 
+# force field id. force field id is the id number
+# relevant to bonds, angles, dihedrals, and impropers.
+# This greatly increases the speed of angle, bond, dihedral
+# and improper assignment.
+#------------------------------------------------------------#
+atom=sorted(atom,key=itemgetter(1))
+atom_ffid=0
+for x in atom:
+        if x[1]==atom_ffid:
+                atom_lookup[x[1]].append(x[0])
+        elif x[1]>atom_ffid:
+           atom_lookup[x[1]]=[x[0]]
+           atom_ffid=x[1]
+atom_lookup[0]=["*"]
+#-------------------------------------------------------------#
+
+
+#writing out the bond coefficients and bond parameters#
+#-------------------------------------------------------------#
+g.write("  write_once(\"In Settings\") {\n")
+index1=0
+for x in bond:
+  for y in atom_lookup.get(x[0],[]):
+    for z in atom_lookup.get(x[1],[]):
+      #g.write("    bond_coeff @bond:{}-{} harmonic {} {}\n".format(y,z,x[2]/2,x[3]))
+      # Miguel Gonzales corrected this line to:
+      g.write("    bond_coeff @bond:{}-{} harmonic {} {}\n".format(y,z,x[2],x[3]))
+      h.write("    @bond:{0}-{1} @atom:{0} @atom:{1}\n".format(y,z))
+g.write("  } #(end of bond_coeffs)\n\n")
+h.seek(0,0)      
+g.write("  write_once(\"Data Bonds By Type\") {\n")
+for line in h.readlines():
+  g.write(line)
+g.write("  } #(end of bonds by type)\n\n")
+del(bond)
+h.close()
+#-----------------------------------------------------------#
+h=open("temp.txt","w+")
+
+#writing out angle coefficients and angles by type.---------#
+#-----------------------------------------------------------#  
+g.write("  write_once(\"Data Angles By Type\"){\n") 
+for x in angle:
+  for y in atom_lookup.get(x[0],[]):
+    for z in atom_lookup.get(x[1],[]):
+      for u in atom_lookup.get(x[2],[]):
+         #print(y,z,u,x)
+         #h.write("    angle_coeff @angle:{}-{}-{} harmonic {} {}\n".format(y,z,u,x[3]/2.0,x[4]))
+         # Miguel Gonzales corrected this line:
+         h.write("    angle_coeff @angle:{}-{}-{} harmonic {} {}\n".format(y,z,u,x[3],x[4]))
+         g.write("    @angle:{0}-{1}-{2} @atom:{0} @atom:{1} @atom:{2}\n".format(y,z,u))
+
+
+g.write("  } #(end of angles by type)\n\n") 
+h.seek(0,0)
+g.write("  write_once(\"In Settings\" ){\n")
+for line in h.readlines():
+        g.write(line)
+g.write("  } #(end of angle_coeffs)\n\n")                    
+del(angle)           
+h.close()
+#----------------------------------------------------------#
+
+#writing dihedrals by type and dihedral coefficients-------#
+h=h=open("temp.txt","w+")
+g.write("  write_once(\"Data Dihedrals By Type\") {\n")
+#print(atom_lookup)
+for x in dihedral:
+  for y in atom_lookup.get(x[0],[]):
+    for z in atom_lookup.get(x[1],[]):
+      for u in atom_lookup.get(x[2],[]): 
+        for v in atom_lookup.get(x[3],[]):
+          if x[0]!=0 and x[3]!=0:
+            g.write("    @dihedral:{0}-{1}-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(
+            y,z,u,v))
+            h.write("    dihedral_coeff @dihedral:{}-{}-{}-{} opls {} {} {} {}\n".format(
+            y,z,u,v,x[4],x[5],x[6],x[7]))
+          elif x[0]==0 and x[3]!=0:
+            g.write("    @dihedral:0-{1}-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(
+            y,z,u,v))
+            h.write("    dihedral_coeff @dihedral:0-{}-{}-{} opls {} {} {} {}\n".format(
+            z,u,v,x[4],x[5],x[6],x[7]))
+          elif x[0]==0 and x[3]==0:
+            g.write("    @dihedral:0-{1}-{2}-0 @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(
+            y,z,u,v))
+            #h.write("    dihedral_coeff @dihedral:0-{}-{}-0 harmonic {} {} {} {}\n".format(
+            h.write("    dihedral_coeff @dihedral:0-{}-{}-0 opls {} {} {} {}\n".format(
+            z,u,x[4],x[5],x[6],x[7]))       
+ 
+del(dihedral)
+g.write("  } #(end of Dihedrals by type)\n\n")               
+h.seek(0,0)   
+g.write("  write_once(\"In Settings\") {\n") 
+for line in h.readlines():
+   g.write(line)
+g.write("  } #(end of dihedral_coeffs)\n\n")
+h.close()
+#-----------------------------------------------------------------------#
+
+#----writing out improper coefficients and impropers by type------------# 
+h=open("temp.txt","w+")
+g.write("  write_once(\"Data Impropers By Type (opls_imp.py)\") {\n")
+for x in improper:
+  for y in atom_lookup.get(x[0],[]):
+    for z in atom_lookup.get(x[1],[]):
+      for u in atom_lookup.get(x[2],[]): 
+        for v in atom_lookup.get(x[3],[]):
+         # Notation: let I,J,K,L denote the atom types ("biotypes") 
+         #  listed in the order they appear in the "oplsaa.prm" file.
+         # (I think J and L are represented by "u" and "v" in the code here.)
+         # It looks like the "oplsaa.prm" file distributed with tinker
+         # treats the third atom ("K") as the central atom.
+         # After checking the code, it appears that the improper angle is
+         # calculated as the angle between the I,J,K and the J,K,L planes
+         if x[0]==0 and x[1]==0 and x[3]==0:
+            g.write("    @improper:0-0-{2}-0 @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(y,z,u,v))
+            h.write("    improper_coeff @improper:0-0-{2}-0 harmonic {4} {5} \n".format(y,z,u,v,x[4]/2,180))
+         else:
+            g.write("    @improper:0-0-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(y,z,u,v))
+            h.write("    improper_coeff @improper:0-0-{2}-{3} harmonic {4} {5} \n".format(y,z,u,v,x[4]/2,180))
+
+
+g.write("  } #(end of impropers by type)\n\n") 
+h.seek(0,0)   
+g.write("  write_once(\"In Settings\") {\n") 
+for line in h.readlines():
+   g.write(line)
+g.write("  } #(end of improp_coeffs)\n\n")
+#-----------------------------------------------------------------------#
+
+#This section writes out the input parameters required for an opls-aa simulation
+# lammps.
+g.write("  write_once(\"In Init\") {\n")
+g.write("    units real\n")
+g.write("    atom_style full\n")
+g.write("    bond_style hybrid harmonic\n")
+g.write("    angle_style hybrid harmonic\n")
+g.write("    dihedral_style hybrid opls\n")
+g.write("    improper_style hybrid harmonic\n")
+#g.write("    pair_style hybrid lj/cut/coul/cut 10.0 10.0\n")
+g.write("    pair_style hybrid lj/cut/coul/long 10.0 10.0\n")
+g.write("    pair_modify mix geometric\n")
+g.write("    special_bonds lj/coul 0.0 0.0 0.5\n")    
+g.write("    kspace_style pppm 0.0001\n")
+g.write("  } #end of init parameters\n\n")
+g.write("} # OPLSAA\n")
+f.close()
+g.close()
+h.close()
+os.remove("temp.txt")
+
+
+sys.stderr.write("...finished.\n")
+
+
+
+   
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
new file mode 100644
index 0000000000..074940eb2b
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
@@ -0,0 +1,5136 @@
+# This is a modified version of the file "oplsaa.prm" distributed with TINKER
+# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
+# In this version, all of the lines beginning with "atom" have been deleted 
+# except for the atom types we will be using in this simulation
+#
+# If you use this file, please also cite the software this file comes from:
+#
+# Ponder, J. W., and Richards, F. M. J. Comput. Chem. (1987) 8(7), 1016-1024
+# "An efficient newton�like method for molecular mechanics energy 
+#  minimization of large molecules." 
+#
+# Ponder, J. W, (2004) 
+# "TINKER: Software tools for molecular design"
+# http://dasher.wustl.edu/tinker/
+
+      ##############################
+      ##                          ##
+      ##  Force Field Definition  ##
+      ##                          ##
+      ##############################
+
+
+forcefield              OPLS-AA
+
+vdwindex                TYPE
+vdwtype                 LENNARD-JONES
+radiusrule              GEOMETRIC
+radiustype              SIGMA
+radiussize              DIAMETER
+epsilonrule             GEOMETRIC
+torsionunit             0.5
+imptorunit              0.5
+vdw-14-scale            2.0
+chg-14-scale            2.0
+electric                332.06
+dielectric              1.0
+
+
+      #############################
+      ##                         ##
+      ##  Literature References  ##
+      ##                         ##
+      #############################
+
+
+The parameters supplied with TINKER are from "OPLS All-Atom Parameters
+for Organic Molecules, Ions, Peptides & Nucleic Acids, July 2008" as
+provided by W. L. Jorgensen, Yale University during June 2009. These
+parameters are taken from those distributed with BOSS Version 4.8.
+
+Note that "atom type" numbers and not "atom class" numbers are used
+to index van der Waals parameters, see the "vdwindex" keyword above
+
+The atom types with (UA) in the description are "united atom" values,
+ie, OPLS-UA, where any nonpolar hydrogen atoms are combined onto their
+attached atoms. All other parameters are "all-atom", OPLS-AA, including
+explicit hydrogen atoms.
+
+
+      #############################
+      ##                         ##
+      ##  Atom Type Definitions  ##
+      ##                         ##
+      #############################
+
+# Note:
+# In this example, I am only using OPLSAA to lookup force-field parameters 
+# for methane.  (The water molecules in this example do not need OPLSAA.)
+# So I deleted all of the lines beginning with "atom" except these two:
+
+atom         83   13    CT    "Methane CH4"                  6    12.011    4
+atom         85   46    HC    "Alkane H-C"                   1     1.008    1
+
+# NOTE: You can use the OPLSAA force field to look up water parameters as well.
+#       In that case, you could do this by uncommenting these next two lines:
+# atom         76   42    OW    "SPC Water O"                  8    15.999    2
+# atom         77   43    HW    "SPC Water H"                  1     1.008    1
+#       (...You will have to modify the "spce.lt" file accordingly.)
+
+
+
+      ################################
+      ##                            ##
+      ##  Van der Waals Parameters  ##
+      ##                            ##
+      ################################
+
+
+vdw           1               2.9400     0.0610
+vdw           2               3.9050     0.1180
+vdw           3               3.7500     0.1050
+vdw           4               2.9600     0.2100
+vdw           5               3.0000     0.1700
+vdw           6               3.9100     0.1600
+vdw           7               0.0000     0.0000
+vdw           8               3.7300     0.2940
+vdw           9               3.7750     0.2070
+vdw          10               3.9050     0.1750
+vdw          11               3.9100     0.1600
+vdw          12               3.9600     0.1450
+vdw          13               3.9050     0.1180
+vdw          14               3.8500     0.1400
+vdw          15               3.8500     0.0800
+vdw          16               3.8000     0.1150
+vdw          17               3.7500     0.1100
+vdw          18               3.8000     0.0500
+vdw          19               3.7500     0.1050
+vdw          20               3.0700     0.1700
+vdw          21               0.0000     0.0000
+vdw          22               3.7750     0.2070
+vdw          23               3.9050     0.1180
+vdw          24               3.7000     0.2500
+vdw          25               3.5500     0.2500
+vdw          26               3.5500     0.2500
+vdw          27               3.5500     0.2500
+vdw          28               0.0000     0.0000
+vdw          29               0.0000     0.0000
+vdw          30               3.7750     0.2070
+vdw          31               3.9050     0.1180
+vdw          32               3.8000     0.1700
+vdw          33               3.8000     0.1180
+vdw          34               3.8000     0.1700
+vdw          35               3.8000     0.1180
+vdw          36               3.2000     0.1700
+vdw          37               3.6500     0.1500
+vdw          38               3.7750     0.2070
+vdw          39               3.8500     0.0800
+vdw          40               3.8000     0.0500
+vdw          41               3.0000     0.1700
+vdw          42               3.8000     0.1700
+vdw          43               3.8000     0.1180
+vdw          44               3.8000     0.1180
+vdw          45               3.4000     0.3000
+vdw          46               3.8000     0.0800
+vdw          47               3.4700     0.3000
+vdw          48               3.8000     0.0500
+vdw          49               3.4700     0.2660
+vdw          50               3.5600     0.3950
+vdw          51               2.9300     0.2800
+vdw          52               3.8100     0.1600
+vdw          53               2.9600     0.2100
+vdw          54               3.2500     0.1700
+vdw          55               3.8000     0.1150
+vdw          56               3.8000     0.1700
+vdw          57               0.0000     0.0000
+vdw          58               2.5560     0.0200
+vdw          59               2.7800     0.0690
+vdw          60               3.4010     0.2339
+vdw          61               3.6240     0.3170
+vdw          62               3.9350     0.4330
+vdw          63              3.15061     0.1521
+vdw          64               0.0000     0.0000
+vdw          65              3.15365     0.1550
+vdw          66               0.0000     0.0000
+vdw          67               0.0000     0.0000
+vdw          68               3.1760     0.1500
+vdw          69               0.0000     0.0000
+vdw          70               3.2700     0.1000
+vdw          71               0.0000     0.0000
+vdw          72               0.0000     0.0000
+vdw          73               3.1200     0.1600
+vdw          74               0.0000     0.0000
+vdw          75               0.0000     0.0000
+vdw          76              3.16557     0.1554
+vdw          77               0.0000     0.0000
+vdw          78               3.4200     0.1700
+vdw          79               0.0000     0.0000
+vdw          80               3.5000     0.0660
+vdw          81               3.5000     0.0660
+vdw          82               3.5000     0.0660
+vdw          83               3.5000     0.0660
+vdw          84               3.5000     0.0660
+vdw          85               2.5000     0.0300
+vdw          86               3.5500     0.0760
+vdw          87               3.5500     0.0760
+vdw          88               3.5500     0.0760
+vdw          89               2.4200     0.0300
+vdw          90               3.5500     0.0700
+vdw          91               2.4200     0.0300
+vdw          92               3.5500     0.0700
+vdw          93               3.5000     0.0660
+vdw          94               3.5000     0.0660
+vdw          95               3.5500     0.0760
+vdw          96               3.1200     0.1700
+vdw          97               0.0000     0.0000
+vdw          98               2.5000     0.0300
+vdw          99               3.5000     0.0660
+vdw         100               3.5000     0.0660
+vdw         101               3.5000     0.0660
+vdw         102               3.5000     0.0660
+vdw         103               3.2500     0.0620
+vdw         104               3.0700     0.1700
+vdw         105               0.0000     0.0000
+vdw         106               2.9400     0.0610
+vdw         107               2.5000     0.0300
+vdw         108               3.5500     0.0700
+vdw         109               3.0700     0.1700
+vdw         110               0.0000     0.0000
+vdw         111               3.0700     0.1700
+vdw         112               0.0000     0.0000
+vdw         113               3.0700     0.1700
+vdw         114               0.0000     0.0000
+vdw         115               3.5000     0.0660
+vdw         116               3.5000     0.0660
+vdw         117               3.5000     0.0660
+vdw         118               2.5000     0.0300
+vdw         119               2.9000     0.1400
+vdw         120               3.5500     0.0760
+vdw         121               2.9000     0.1400
+vdw         122               2.9000     0.1400
+vdw         123               3.5000     0.0660
+vdw         124               3.5000     0.0660
+vdw         125               3.5000     0.0660
+vdw         126               3.5000     0.0660
+vdw         127               2.5000     0.0300
+vdw         128               2.9000     0.1400
+vdw         129               3.0700     0.1700
+vdw         130               0.0000     0.0000
+vdw         131               3.5000     0.0660
+vdw         132               2.5000     0.0300
+vdw         133               3.5000     0.0660
+vdw         134               2.5000     0.0300
+vdw         135               3.5000     0.0660
+vdw         136               2.5000     0.0300
+vdw         137               3.5000     0.0660
+vdw         138               2.5000     0.0300
+vdw         139               3.5000     0.0660
+vdw         140               3.5000     0.0660
+vdw         141               3.5500     0.0700
+vdw         142               3.5500     0.2500
+vdw         143               3.7000     0.2500
+vdw         144               3.5500     0.2500
+vdw         145               3.5500     0.2500
+vdw         146               0.0000     0.0000
+vdw         147               0.0000     0.0000
+vdw         148               3.5000     0.0660
+vdw         149               3.5000     0.0660
+vdw         150               3.5000     0.0660
+vdw         151               3.5000     0.0660
+vdw         152               3.5000     0.0660
+vdw         153               3.5000     0.0660
+vdw         154               3.5000     0.0660
+vdw         155               3.5000     0.0660
+vdw         156               3.5000     0.0660
+vdw         157               3.5000     0.0660
+vdw         158               3.5000     0.0660
+vdw         159               3.5000     0.0660
+vdw         160               3.5000     0.0660
+vdw         161               3.5000     0.0660
+vdw         162               3.5000     0.0660
+vdw         163               3.5500     0.0700
+vdw         164               3.5500     0.2500
+vdw         165               3.5000     0.0660
+vdw         166               3.5000     0.0660
+vdw         167               3.5000     0.0660
+vdw         168               3.4000     0.3000
+vdw         169               3.5500     0.0760
+vdw         170               3.5500     0.0700
+vdw         171               3.5000     0.0660
+vdw         172               3.5000     0.0660
+vdw         173               3.7500     0.1050
+vdw         174               3.7500     0.1050
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+vdw         674               3.5000     0.0660
+vdw         675               3.5500     0.2500
+vdw         676               3.5500     0.0700
+vdw         677               3.5500     0.0700
+vdw         678               3.5500     0.0700
+vdw         679               3.5500     0.0700
+vdw         680               3.5500     0.0700
+vdw         681               2.4200     0.0300
+vdw         682               2.4200     0.0300
+vdw         683               3.5500     0.0500
+vdw         684               3.2500     0.1700
+vdw         685               0.0000     0.0000
+vdw         686               0.0000     0.0000
+vdw         687               2.4200     0.0300
+vdw         688               3.5000     0.0660
+vdw         689               3.5000     0.0660
+vdw         690               3.2500     0.1700
+vdw         691               3.2500     0.1700
+vdw         692               3.2500     0.1700
+vdw         693               3.5500     0.0500
+vdw         694               3.2000     0.1700
+vdw         695               3.3000     0.0660
+vdw         696               3.3000     0.0660
+vdw         697               3.3000     0.0660
+vdw         698               3.3000     0.0660
+vdw         699               3.3000     0.0660
+vdw         700               2.5000     0.0150
+vdw         701               3.2500     0.1200
+vdw         702               2.9600     0.1700
+vdw         703               3.5000     0.0660
+vdw         704               2.5000     0.0150
+vdw         705               3.5000     0.0660
+vdw         706               3.5000     0.0660
+vdw         707               3.5000     0.0660
+vdw         708               3.2500     0.1200
+vdw         709               3.5500     0.0700
+vdw         710               3.3000     0.0660
+vdw         711               3.2500     0.1700
+vdw         712               2.9600     0.2100
+vdw         713               3.7500     0.1050
+vdw         714               3.0000     0.1700
+vdw         715               3.5000     0.0660
+vdw         716               3.5000     0.0660
+vdw         717               3.5000     0.0660
+vdw         718               2.4200     0.0150
+vdw         719               2.4200     0.0150
+vdw         720               2.4200     0.0150
+vdw         721               2.9000     0.1400
+vdw         722               3.7400     0.2000
+vdw         723               3.5000     0.0660
+vdw         724               3.5000     0.0660
+vdw         725               2.5000     0.0300
+vdw         726               3.7400     0.2000
+vdw         727               3.1181     0.0610
+vdw         728               3.1500     0.1700
+vdw         729               2.8600     0.2100
+vdw         730               3.3000     0.1700
+vdw         731               3.3000     0.1700
+vdw         732               3.3000     0.1700
+vdw         733               3.5000     0.0660
+vdw         734               3.5000     0.0660
+vdw         735               3.5000     0.0660
+vdw         736               3.5000     0.0660
+vdw         737               3.5000     0.0660
+vdw         738               3.5000     0.0660
+vdw         739               0.0000     0.0000
+vdw         740               0.0000     0.0000
+vdw         741               2.5000     0.0150
+vdw         742               3.5000     0.0660
+vdw         743               3.5000     0.0660
+vdw         744               3.5000     0.0660
+vdw         745               3.5000     0.0660
+vdw         746               3.5500     0.0700
+vdw         747               3.5500     0.0700
+vdw         748               3.5500     0.0700
+vdw         749               3.5000     0.0660
+vdw         750               3.5000     0.0660
+vdw         751               3.5000     0.0660
+vdw         752               3.5000     0.0660
+vdw         753               3.5000     0.0660
+vdw         754               3.5000     0.0660
+vdw         755               3.3000     0.0860
+vdw         756               2.4200     0.0150
+vdw         757               3.3000     0.2100
+vdw         758               3.3000     0.1350
+vdw         759               3.3000     0.1000
+vdw         760               2.5000     0.0150
+vdw         761               3.5000     0.0660
+vdw         762               3.5000     0.0660
+vdw         763               3.5000     0.0660
+vdw         764               3.1200     0.1700
+vdw         765               0.0000     0.0000
+vdw         766               3.2500     0.1700
+vdw         767               3.2500     0.1700
+vdw         768               3.2500     0.1700
+vdw         769               3.3000     0.2100
+vdw         770               3.2500     0.1700
+vdw         771               0.0000     0.0000
+vdw         772               3.5000     0.0660
+vdw         773               3.5000     0.0660
+vdw         774               3.5000     0.0660
+vdw         775               3.5000     0.0660
+vdw         776               3.5500     0.0700
+vdw         777               3.5500     0.0760
+vdw         778               3.5500     0.0700
+vdw         779               3.5500     0.0700
+vdw         780               2.5000     0.0300
+vdw         781               3.5000     0.0660
+vdw         782               3.7500     0.1050
+vdw         783               3.2500     0.1700
+vdw         784               2.9600     0.2100
+vdw         785               0.0000     0.0000
+vdw         786               2.9400     0.0610
+vdw         787               3.5000     0.0660
+vdw         788               2.5000     0.0300
+vdw         789               3.5000     0.0660
+vdw         790               3.5000     0.0660
+vdw         791               3.5000     0.0660
+vdw         792               3.5000     0.0660
+vdw         793               3.5000     0.0660
+vdw         794               3.5000     0.0970
+vdw         795               2.9500     0.0530
+vdw         796               3.2500     0.0620
+vdw         797               2.5000     0.0300
+vdw         798               3.5000     0.0660
+vdw         799               3.5000     0.0660
+vdw         800               3.4000     0.3000
+vdw         801               3.5000     0.0660
+vdw         802               2.5000     0.0300
+vdw         803               3.5000     0.0660
+vdw         804               3.5000     0.0660
+vdw         805               3.4700     0.4700
+vdw         806               3.5000     0.0660
+vdw         807               2.5000     0.0300
+vdw         808               3.5000     0.0660
+vdw         809               3.5000     0.0660
+vdw         810               2.9400     0.0610
+vdw         811               3.4000     0.3000
+vdw         812               3.4700     0.4700
+vdw         813               3.5500     0.0700
+vdw         814               2.9000     0.1400
+vdw         815               3.5000     0.0660
+vdw         816               2.9000     0.0600
+vdw         817               3.2500     0.1700
+vdw         818               3.5500     0.0700
+vdw         819               3.5000     0.0660
+vdw         820               3.7500     0.1050
+vdw         821               3.7500     0.1050
+vdw         822               2.9600     0.2100
+vdw         823               3.2500     0.1700
+vdw         824               0.0000     0.0000
+vdw         825               3.1200     0.1700
+vdw         826               0.0000     0.0000
+vdw         827               3.5000     0.0660
+vdw         828               3.5000     0.0660
+vdw         829               3.5500     0.0700
+vdw         830               3.5500     0.0700
+vdw         831               3.5500     0.0700
+vdw         832               3.5500     0.0700
+vdw         833               3.5500     0.0700
+vdw         834               1.9600     0.0125
+vdw         835               3.5000     0.0660
+vdw         836               3.5000     0.0660
+vdw         837               3.5000     0.0660
+vdw         838               3.7500     0.6000
+vdw         839               2.5000     0.0300
+vdw         840               3.2500     0.1700
+vdw         841               3.5500     0.0700
+vdw         842               3.5500     0.0700
+vdw         843               3.2500     0.1700
+vdw         844               3.5500     0.0700
+vdw         845               3.7500     0.1050
+vdw         846               2.9600     0.2100
+vdw         847               3.2500     0.1700
+vdw         848               3.5000     0.0660
+vdw         849               3.5000     0.0660
+vdw         850               3.5000     0.0660
+vdw         851               3.5000     0.0660
+vdw         852               2.4200     0.0150
+vdw         853               3.7500     0.1050
+vdw         854               2.9600     0.2100
+vdw         855               2.4200     0.0150
+vdw         856               3.5000     0.0660
+vdw         857               3.5000     0.0660
+vdw         858               3.5000     0.0660
+vdw         859               3.5000     0.0660
+vdw         860               3.5000     0.0660
+vdw         861               3.5000     0.0660
+vdw         862               3.5000     0.0660
+vdw         863               3.5000     0.0660
+vdw         864               3.5000     0.0660
+vdw         865               3.5000     0.0660
+vdw         866               4.0000     0.1000
+vdw         867               4.0000     0.1000
+vdw         868               4.0000     0.1000
+vdw         869               4.0000     0.1000
+vdw         870               2.5000     0.0300
+vdw         871               3.5000     0.0660
+vdw         872               3.5000     0.0660
+vdw         873               3.5000     0.0660
+vdw         874               3.5000     0.0660
+vdw         875               3.0800     0.7200
+vdw         876               4.1800     0.11779
+vdw         877               4.5100     0.0900
+vdw         878               5.1500     0.0700
+vdw         879               2.7000     0.018279
+vdw         880               3.3500     0.002772
+vdw         881               4.0600     0.000328
+vdw         882               4.3200     0.000171
+vdw         883               4.8200     0.000081
+vdw         884               2.9100     0.875044
+vdw         885               3.4700     0.449657
+vdw         886               3.8200     0.118226
+vdw         887               4.1800     0.047096
+vdw         888               3.5000     0.0660
+vdw         889               3.5000     0.0660
+vdw         890               3.5000     0.0660
+vdw         891               3.5000     0.0660
+vdw         892               2.5000     0.0300
+vdw         893               3.2500     0.1700
+vdw         894               3.5500     0.0700
+vdw         895               3.2500     0.1700
+vdw         896               3.5500     0.0700
+vdw         897               3.5500     0.0760
+vdw         898               3.5500     0.0760
+vdw         899               2.4200     0.0300
+vdw         900               3.3000     0.0860
+vdw         901               3.3000     0.0860
+vdw         902               3.3000     0.0860
+vdw         903               3.3000     0.0860
+vdw         904               3.3000     0.0860
+vdw         905               2.9600     0.2100
+vdw         906               3.5000     0.0660
+
+
+      ##################################
+      ##                              ##
+      ##  Bond Stretching Parameters  ##
+      ##                              ##
+      ##################################
+
+
+bond          1    2          367.00     1.3800
+bond          1    3          420.00     1.3570
+bond          1   13          367.00     1.3600
+bond          1   19          450.00     1.2790
+bond          1   25          300.00     0.3000
+bond          1   47          420.00     1.3400
+bond          1   48          420.00     1.3540
+bond          1   82          420.00     1.3540
+bond          1   83          420.00     1.3540
+bond          1   84          420.00     1.3540
+bond          1   87          420.00     1.3540
+bond          1   88          420.00     1.3540
+bond          1  108          461.00     1.5700
+bond          2    2          260.00     1.5260
+bond          2    3          317.00     1.5220
+bond          2    5          386.00     1.4250
+bond          2    6          260.00     1.5260
+bond          2   10          260.00     1.5260
+bond          2   11          317.00     1.5000
+bond          2   12          317.00     1.5100
+bond          2   13          260.00     1.5260
+bond          2   14          317.00     1.5000
+bond          2   15          222.00     1.8100
+bond          2   16          222.00     1.8100
+bond          2   20          320.00     1.4250
+bond          2   24          337.00     1.4490
+bond          2   44          382.00     1.4480
+bond          2   48          317.00     1.5100
+bond          2   51          260.00     1.5260
+bond          2   53          367.00     1.4710
+bond          2   55          337.00     1.4630
+bond          2   80          317.00     1.4950
+bond          3    3          350.00     1.5100
+bond          3    4          570.00     1.2290
+bond          3    5          450.00     1.3640
+bond          3    6          317.00     1.5220
+bond          3   10          317.00     1.5220
+bond          3   12          469.00     1.4000
+bond          3   13          317.00     1.5220
+bond          3   19          400.00     1.4440
+bond          3   20          214.00     1.3270
+bond          3   21          300.00     1.7900
+bond          3   24          490.00     1.3350
+bond          3   44          317.00     1.5220
+bond          3   46          340.00     1.0900
+bond          3   47          410.00     1.4440
+bond          3   48          400.00     1.4900
+bond          3   50          385.00     1.4600
+bond          3   52          656.00     1.2500
+bond          3   56          457.00     1.3580
+bond          3   57          418.00     1.3880
+bond          3   60          447.00     1.4190
+bond          3   65          300.00     1.9800
+bond          3   84          400.00     1.4900
+bond          3   86          385.00     1.4600
+bond          3  105          424.00     1.3830
+bond          3  107          490.00     1.3350
+bond          4   25          553.00     0.3000
+bond          4   64          525.00     1.4800
+bond          4   89          570.00     1.2290
+bond          4  110          700.00     1.1710
+bond          5    6          386.00     1.4250
+bond          5    7          553.00     0.9450
+bond          5   10          386.00     1.4250
+bond          5   13          320.00     1.4100
+bond          5   20          250.00     1.4700
+bond          5   24          400.00     1.3800
+bond          5   25          340.00     0.3000
+bond          5   44          320.00     1.4500
+bond          5   47          450.00     1.3700
+bond          5   48          450.00     1.3640
+bond          5   51          320.00     1.3800
+bond          5   64          230.00     1.6100
+bond          5   79          450.00     1.6700
+bond          5  106           94.00     1.8000
+bond          5  108          374.00     1.6400
+bond          6    6          260.00     1.5260
+bond          6   10          260.00     1.5260
+bond          6   11          317.00     1.5000
+bond          6   13          260.00     1.5260
+bond          6   14          317.00     1.5000
+bond          6   15          222.00     1.8100
+bond          6   16          222.00     1.8100
+bond          6   20          320.00     1.4250
+bond          6   24          337.00     1.4490
+bond          6   44          382.00     1.4480
+bond          6   47          317.00     1.5100
+bond          6   51          260.00     1.5260
+bond          6   53          367.00     1.4710
+bond          6   55          337.00     1.4630
+bond          6   79          222.00     1.8100
+bond          6  105          337.00     1.4750
+bond          7   20          553.00     0.9450
+bond          7   25          340.00     0.1000
+bond          9    9          530.00     1.3400
+bond          9   11          530.00     1.3400
+bond          9   14          530.00     1.3400
+bond         10   10          260.00     1.5260
+bond         10   11          317.00     1.5000
+bond         10   14          317.00     1.5000
+bond         10   20          320.00     1.4250
+bond         10   24          337.00     1.4490
+bond         10   44          382.00     1.4480
+bond         10  105          337.00     1.4750
+bond         11   11          530.00     1.3400
+bond         11   13          317.00     1.5000
+bond         11   14          530.00     1.3400
+bond         11   79          222.00     1.7600
+bond         12   12          469.00     1.4000
+bond         12   48          469.00     1.4000
+bond         12   60          469.00     1.4000
+bond         12   81          469.00     1.4000
+bond         13   13          268.00     1.5290
+bond         13   14          317.00     1.5000
+bond         13   15          222.00     1.8100
+bond         13   16          222.00     1.8100
+bond         13   18          390.00     1.4300
+bond         13   19          390.00     1.4700
+bond         13   20          320.00     1.4100
+bond         13   21          245.00     1.7810
+bond         13   22          340.00     1.7900
+bond         13   24          337.00     1.4490
+bond         13   25          340.00     0.3000
+bond         13   44          382.00     1.4480
+bond         13   46          340.00     1.0900
+bond         13   47          317.00     1.5100
+bond         13   48          317.00     1.5100
+bond         13   50          317.00     1.5100
+bond         13   51          268.00     1.5290
+bond         13   53          367.00     1.4710
+bond         13   55          337.00     1.4630
+bond         13   56          337.00     1.4490
+bond         13   57          337.00     1.4750
+bond         13   60          317.00     1.5100
+bond         13   64          212.00     1.8430
+bond         13   65          245.00     1.9450
+bond         13   66          200.00     2.1900
+bond         13   79          340.00     1.7700
+bond         13   80          317.00     1.4950
+bond         13   83          317.00     1.5040
+bond         13   84          317.00     1.5040
+bond         13   85          317.00     1.5040
+bond         13   87          317.00     1.4950
+bond         13   90          337.00     1.4490
+bond         13   91          280.00     1.5100
+bond         13   95          532.80     1.4600
+bond         13  101          382.00     1.4480
+bond         13  102          375.00     1.4900
+bond         13  104          212.00     1.8200
+bond         13  105          337.00     1.4750
+bond         13  107          337.00     1.4490
+bond         13  108          187.00     1.8600
+bond         13  109          317.00     1.5100
+bond         14   14          530.00     1.3400
+bond         15   17          274.00     1.3360
+bond         15   48          250.00     1.7400
+bond         16   16          166.00     2.0380
+bond         16   19          300.00     1.6850
+bond         16   24          250.00     1.7300
+bond         16   25          340.00     0.5000
+bond         16   47          250.00     1.7600
+bond         16   48          250.00     1.7600
+bond         16   61          250.00     1.7300
+bond         16   82          250.00     1.7600
+bond         16   84          250.00     1.7400
+bond         16   91          222.00     1.8100
+bond         16  108          144.00     2.1500
+bond         17   25          340.00     0.1000
+bond         18   18          550.00     1.1200
+bond         18   19          650.00     1.1570
+bond         18   48          400.00     1.4100
+bond         18   56          550.00     1.2400
+bond         19   19         1150.00     1.2100
+bond         19   21          330.00     1.6370
+bond         19   46          420.00     1.0800
+bond         19   47          400.00     1.4260
+bond         19   48          400.00     1.4510
+bond         19   50          400.00     1.4260
+bond         19   65          330.00     1.7840
+bond         19   88          400.00     1.4510
+bond         19   91          400.00     1.4510
+bond         20   20          250.00     1.4700
+bond         20   21          200.00     1.6900
+bond         20   24          320.00     1.4500
+bond         20   25          340.00     0.3000
+bond         20   44          320.00     1.4500
+bond         20   47          450.00     1.3700
+bond         20   48          450.00     1.3640
+bond         20   51          320.00     1.3800
+bond         20   60          340.00     1.3600
+bond         20   61          462.00     1.3990
+bond         20   64          230.00     1.6100
+bond         20   82          462.00     1.3570
+bond         20   84          340.00     1.3600
+bond         20  108          374.00     1.6400
+bond         21   25          300.00     0.3000
+bond         21   47          300.00     1.7250
+bond         21   48          300.00     1.7250
+bond         21   82          300.00     1.7250
+bond         21   83          300.00     1.7250
+bond         21   84          300.00     1.7250
+bond         21   87          300.00     1.7250
+bond         21   88          300.00     1.7250
+bond         21  108          223.00     2.0200
+bond         22   23          700.00     1.5300
+bond         22   25          340.00     0.5000
+bond         23   25          340.00     0.3000
+bond         23   79          700.00     1.4400
+bond         24   25          367.00     0.3000
+bond         24   45          434.00     1.0100
+bond         24   48          427.00     1.3810
+bond         24   59          427.00     1.3810
+bond         24   79          434.00     1.6700
+bond         24   84          427.00     1.3810
+bond         24   88          427.00     1.3810
+bond         24   91          337.00     1.4490
+bond         24  103          500.00     1.2700
+bond         24  106           40.00     2.0500
+bond         25   25          340.00     0.3000
+bond         25   44          340.00     0.3000
+bond         25   45          340.00     0.1000
+bond         25   46          340.00     0.3000
+bond         25   47          340.00     0.3000
+bond         25   48          367.00     0.3000
+bond         25   49          340.00     0.3000
+bond         25   53          340.00     0.3000
+bond         25   56          367.00     0.3000
+bond         25   61          367.00     0.3000
+bond         25   65          300.00     0.3000
+bond         25  103          340.00     0.1000
+bond         31   32          600.00     0.9572
+bond         31   33          900.00     0.1500
+bond         31  106           40.00     2.0500
+bond         34   35          529.60     0.9572
+bond         36   37          600.00     0.9572
+bond         36   38          900.00     0.1750
+bond         39   40          600.00     0.9572
+bond         39   41          900.00     0.7000
+bond         42   43          600.00     1.0000
+bond         44   44          350.00     1.4450
+bond         44   45          434.00     1.0100
+bond         44   48          481.00     1.3400
+bond         44   79          340.00     1.7700
+bond         44   91          382.00     1.4480
+bond         44  108          266.00     1.7400
+bond         45   53          434.00     1.0100
+bond         45   55          434.00     1.0100
+bond         45   56          434.00     1.0100
+bond         45   57          434.00     1.0100
+bond         45  101          434.00     1.0100
+bond         45  105          434.00     1.0100
+bond         45  108          166.00     1.4800
+bond         46   47          340.00     1.0800
+bond         46   50          340.00     1.0800
+bond         46   51          340.00     1.0900
+bond         46   80          340.00     1.0800
+bond         46   91          340.00     1.0880
+bond         46   95          532.80     1.0840
+bond         46  108          166.00     1.4800
+bond         46  109          340.00     1.0800
+bond         47   47          549.00     1.3400
+bond         47   48          427.00     1.4330
+bond         47   50          549.00     1.3400
+bond         47   57          448.00     1.3650
+bond         47   58          367.00     1.0800
+bond         47   65          300.00     1.9000
+bond         47   66          250.00     2.0800
+bond         47   86          385.00     1.4600
+bond         47   91          317.00     1.5100
+bond         47  105          448.00     1.3650
+bond         47  110          700.00     1.3050
+bond         48   48          469.00     1.4000
+bond         48   49          367.00     1.0800
+bond         48   50          427.00     1.4330
+bond         48   53          400.00     1.4500
+bond         48   55          481.00     1.3400
+bond         48   56          483.00     1.3390
+bond         48   57          427.00     1.3810
+bond         48   60          469.00     1.4040
+bond         48   61          414.00     1.3910
+bond         48   64          220.00     1.7800
+bond         48   65          300.00     1.8700
+bond         48   66          250.00     2.0800
+bond         48   79          340.00     1.7700
+bond         48   81          469.00     1.4000
+bond         48   84          546.00     1.3670
+bond         48   86          469.00     1.4000
+bond         48   88          469.00     1.4210
+bond         48   91          317.00     1.4900
+bond         48  101          382.00     1.3850
+bond         48  102          400.00     1.4600
+bond         48  109          427.00     1.4330
+bond         49   59          367.00     1.0800
+bond         49   62          340.00     1.0800
+bond         49   82          367.00     1.0800
+bond         49   83          367.00     1.0800
+bond         49   84          367.00     1.0800
+bond         49   85          367.00     1.0800
+bond         49   87          367.00     1.0800
+bond         49   88          367.00     1.0800
+bond         50   50          385.00     1.4600
+bond         50   56          457.00     1.2900
+bond         50   84          549.00     1.3650
+bond         50  109          385.00     1.4600
+bond         51  105          337.00     1.4750
+bond         52   64          525.00     1.4800
+bond         53   54          434.00     1.0100
+bond         54   55          434.00     1.0100
+bond         55   59          481.00     1.3400
+bond         55   82          481.00     1.3400
+bond         56   56          500.00     1.3200
+bond         56   59          502.00     1.3240
+bond         56   60          461.00     1.3540
+bond         56   82          461.00     1.3540
+bond         56   86          483.00     1.3390
+bond         56  103          550.00     1.2100
+bond         56  109          457.00     1.2900
+bond         57   60          436.00     1.3740
+bond         57   61          400.00     1.3490
+bond         57   62          440.00     1.3710
+bond         57   81          428.00     1.3800
+bond         57   82          477.00     1.3430
+bond         57   84          427.00     1.3810
+bond         57   85          427.00     1.3810
+bond         57   86          385.00     1.4400
+bond         58   83          367.00     1.0800
+bond         58   84          367.00     1.0800
+bond         59   63          367.00     1.0800
+bond         60   60          520.00     1.3700
+bond         60   61          414.00     1.3910
+bond         60   80          388.00     1.4590
+bond         60   81          447.00     1.4190
+bond         60   87          469.00     1.4240
+bond         60  105          436.00     1.3740
+bond         61   61          400.00     1.2800
+bond         61   62          529.00     1.3040
+bond         61   82          488.00     1.3350
+bond         61   83          410.00     1.3940
+bond         61   84          410.00     1.3940
+bond         61   88          410.00     1.3200
+bond         62   63          367.00     1.0800
+bond         62  105          440.00     1.3710
+bond         63   82          367.00     1.0800
+bond         64  108          108.00     2.2500
+bond         65   82          300.00     1.8700
+bond         65   83          300.00     1.8700
+bond         65   84          300.00     1.8700
+bond         65   87          300.00     1.8700
+bond         65   88          300.00     1.8700
+bond         65  108          151.00     2.1900
+bond         66   82          250.00     2.0800
+bond         66   83          250.00     2.0800
+bond         66   84          250.00     2.0800
+bond         66   87          250.00     2.0800
+bond         66   88          250.00     2.0800
+bond         66  108          108.00     2.4400
+bond         77   78          500.00     1.8000
+bond         80   84          546.00     1.3520
+bond         82   86          385.00     1.4600
+bond         82   87          520.00     1.3700
+bond         83   84          520.00     1.3700
+bond         83   86          385.00     1.4600
+bond         84   84          512.00     1.3750
+bond         84   86          385.00     1.4600
+bond         84   87          546.00     1.3670
+bond         84   88          520.00     1.3700
+bond         85   85          520.00     1.3700
+bond         86   86          385.00     1.4600
+bond         86   87          385.00     1.4600
+bond         86   88          385.00     1.4600
+bond         87   87          469.00     1.4240
+bond         87   88          469.00     1.4240
+bond         89   90          490.00     1.3350
+bond         89   91          317.00     1.5220
+bond         90   91          337.00     1.4490
+bond         91   91          260.00     1.5200
+bond        102  103          550.00     1.2250
+bond        108  108           94.00     2.3200
+bond        109  109          549.00     1.3450
+
+
+      ################################
+      ##                            ##
+      ##  Angle Bending Parameters  ##
+      ##                            ##
+      ################################
+
+
+angle        25    1   25      33.00     109.47
+angle         1    2    2      50.00     109.50
+angle         2    2    2      63.00     112.40
+angle         2    2    3      63.00     112.40
+angle         2    2    5      80.00     109.50
+angle         2    2    6      63.00     112.40
+angle         6    2    6      63.00     112.40
+angle         5    2    6      80.00     109.50
+angle         2    2   10      63.00     112.40
+angle         3    2   10      63.00     112.40
+angle         6    2   10      63.00     112.40
+angle        10    2   10      63.00     112.40
+angle         5    2   10      80.00     109.50
+angle        10    2   12      63.00     114.00
+angle         6    2   13      63.00     112.40
+angle        10    2   15      50.00     108.60
+angle         2    2   16      50.00     114.70
+angle        10    2   16      50.00     114.70
+angle         2    2   20      80.00     109.50
+angle         6    2   20      80.00     109.50
+angle        10    2   20      80.00     109.50
+angle         3    2   24      80.00     110.30
+angle         2    2   24      80.00     111.20
+angle         2    2   44      56.20     109.47
+angle         6    2   44      56.20     109.47
+angle        10    2   44      56.20     109.47
+angle        13    2   44      56.20     109.47
+angle         3    2   44      80.00     111.20
+angle         2    2   48      63.00     112.40
+angle        10    2   48      63.00     114.00
+angle         2    2   51      63.00     112.40
+angle         6    2   51      63.00     112.40
+angle         2    2   53      80.00     111.20
+angle         2    2   55      80.00     111.20
+angle        10    2   80      63.00     115.60
+angle         2    3    4      80.00     120.40
+angle         1    3    4      80.00     121.00
+angle         3    3    4      80.00     121.40
+angle         4    3    4      80.00     126.00
+angle         4    3    5      80.00     121.00
+angle         4    3    6      80.00     120.40
+angle         5    3   10      70.00     115.00
+angle         4    3   10      80.00     120.40
+angle         5    3   12      70.00     120.00
+angle        12    3   12      85.00     120.00
+angle         5    3   13      70.00     108.00
+angle        13    3   13      70.00     116.00
+angle         1    3   13      80.00     111.00
+angle         3    3   13      80.00     117.20
+angle         4    3   13      80.00     120.40
+angle        10    3   20      81.00     111.40
+angle        13    3   20      81.00     111.40
+angle         4    3   20      83.00     123.40
+angle        13    3   21      75.00     109.00
+angle         4    3   21      75.00     119.00
+angle        24    3   24      70.00     114.20
+angle         2    3   24      70.00     116.60
+angle         3    3   24      70.00     116.60
+angle         6    3   24      70.00     116.60
+angle        10    3   24      70.00     116.60
+angle        13    3   24      70.00     116.60
+angle         4    3   24      80.00     122.90
+angle        20    3   24      81.00     111.40
+angle        13    3   44      70.00     116.00
+angle         4    3   44      80.00     120.40
+angle        13    3   46      35.00     115.00
+angle        46    3   46      35.00     115.00
+angle         4    3   46      35.00     123.00
+angle        24    3   46      40.00     114.00
+angle         5    3   46      40.00     115.00
+angle        20    3   46      40.00     115.00
+angle        24    3   47      70.00     115.50
+angle         4    3   47      80.00     125.30
+angle        46    3   48      35.00     115.00
+angle        24    3   48      70.00     115.50
+angle        13    3   48      70.00     116.00
+angle         5    3   48      70.00     120.00
+angle         4    3   48      80.00     120.40
+angle        20    3   48      81.00     111.40
+angle        48    3   48      85.00     120.00
+angle        13    3   50      70.00     116.00
+angle        46    3   50      80.00     116.00
+angle         4    3   50      80.00     124.00
+angle        10    3   52      65.00     117.00
+angle         2    3   52      70.00     117.00
+angle         6    3   52      70.00     117.00
+angle        13    3   52      70.00     117.00
+angle        48    3   52      70.00     117.00
+angle         4    3   52      80.00     126.00
+angle        52    3   52      80.00     126.00
+angle        46    3   56      35.00     116.00
+angle        46    3   56      35.00     122.00
+angle         4    3   56      80.00     122.50
+angle        47    3   57      70.00     114.10
+angle        56    3   57      70.00     118.60
+angle        57    3   57      70.00     118.60
+angle         4    3   57      80.00     120.60
+angle        24    3   60      70.00     111.30
+angle        57    3   60      70.00     111.30
+angle         4    3   60      80.00     128.80
+angle        13    3   65      75.00     109.00
+angle         4    3   65      75.00     119.00
+angle        44    3   84      70.00     116.00
+angle         4    3   84      80.00     120.40
+angle         4    3   87      80.00     128.20
+angle        57    3  105      70.00     115.40
+angle        56    3  105      70.00     118.60
+angle         4    3  105      80.00     120.90
+angle        13    3  107      70.00     116.60
+angle         4    3  107      80.00     122.90
+angle        25    4   25      10.00     117.00
+angle         3    4   25      35.00     113.00
+angle         3    5    7      35.00     113.00
+angle         2    5    7      55.00     108.50
+angle         6    5    7      55.00     108.50
+angle         7    5   10      55.00     108.50
+angle         7    5   13      55.00     108.50
+angle         7    5   24      49.00     105.40
+angle        25    5   25       5.00     109.47
+angle         7    5   25      10.00     109.47
+angle        13    5   25      10.00     109.47
+angle         7    5   47      35.00     109.00
+angle        25    5   48      10.00     109.47
+angle         7    5   48      35.00     113.00
+angle         7    5   51      55.00     108.50
+angle         7    5   64      55.00     108.50
+angle        13    5   64     100.00     120.50
+angle         7    5   79      74.00     110.00
+angle         7    5  106     100.00     126.00
+angle         5    7   25      10.00     109.47
+angle        25    7   25      33.00     109.47
+angle         2   10    2      63.00     112.40
+angle         2   10    3      63.00     111.10
+angle         2   10    5      80.00     109.50
+angle         3   10    6      63.00     111.10
+angle         6   10    6      63.00     111.50
+angle         2   10    6      63.00     112.40
+angle         5   10    6      80.00     109.50
+angle         3   10   10      63.00     111.10
+angle         2   10   10      63.00     111.50
+angle         6   10   10      63.00     111.50
+angle        10   10   10      63.00     111.50
+angle         5   10   10      80.00     109.50
+angle         2   10   20      80.00     109.50
+angle         6   10   20      80.00     109.50
+angle        10   10   20      80.00     109.50
+angle         3   10   24      63.00     110.10
+angle         6   10   24      80.00     109.50
+angle         2   10   24      80.00     109.70
+angle        10   10   24      80.00     109.70
+angle         2   10   44      56.20     109.47
+angle         6   10   44      56.20     109.47
+angle        10   10   44      56.20     109.47
+angle        13   10   44      56.20     109.47
+angle         3   10   44      80.00     109.70
+angle         2   10   48      63.00     112.40
+angle        20   10   48      80.00     109.50
+angle         2   10  105      80.00     109.50
+angle        10   10  105      80.00     109.50
+angle        20   10  105      80.00     109.50
+angle         2   11    2      70.00     124.00
+angle         2   11    6      70.00     124.00
+angle         6   11    6      70.00     124.00
+angle         2   11    9      70.00     118.00
+angle         6   11    9      70.00     118.00
+angle         9   11   10      70.00     118.00
+angle         2   11   10      70.00     124.00
+angle         6   11   10      70.00     124.00
+angle        10   11   10      70.00     124.00
+angle         2   11   11      70.00     118.00
+angle         6   11   11      70.00     118.00
+angle         9   11   11      70.00     118.00
+angle        10   11   11      70.00     118.00
+angle        11   11   11      70.00     118.00
+angle         9   11   13      70.00     118.00
+angle        11   11   13      70.00     118.00
+angle         2   11   13      70.00     124.00
+angle         6   11   13      70.00     124.00
+angle        10   11   13      70.00     124.00
+angle        13   11   13      70.00     124.00
+angle         9   11   14      70.00     118.00
+angle        11   11   14      70.00     118.00
+angle         9   11   79      70.00     118.00
+angle         2   12   12      70.00     120.00
+angle         3   12   12      85.00     120.00
+angle        12   12   12      85.00     120.00
+angle        12   12   48      85.00     120.00
+angle        12   12   60      85.00     120.00
+angle        12   12   81      85.00     120.00
+angle         1   13    1      77.00     109.10
+angle         2   13    2      40.00     109.50
+angle         1   13    3      50.00     109.50
+angle         2   13    3      63.00     111.10
+angle         3   13    3      63.00     111.10
+angle         2   13    6      40.00     109.50
+angle         6   13    6      40.00     109.50
+angle         3   13    6      63.00     109.50
+angle         1   13   13      50.00     109.50
+angle         5   13   13      50.00     109.50
+angle        13   13   13      58.35     112.70
+angle         3   13   13      63.00     111.10
+angle        13   13   15      50.00     108.60
+angle        13   13   16      50.00     114.70
+angle        13   13   19      58.35     112.70
+angle         3   13   20      50.00     109.50
+angle        13   13   20      50.00     109.50
+angle         3   13   21      69.00     109.80
+angle        13   13   21      69.00     109.80
+angle        21   13   21      78.00     111.70
+angle        13   13   22      50.00     108.60
+angle        20   13   24      50.00     109.50
+angle         3   13   24      63.00     110.10
+angle         2   13   24      80.00     109.70
+angle        13   13   24      80.00     109.70
+angle        16   13   44      50.00     114.70
+angle         2   13   44      56.20     109.47
+angle         6   13   44      56.20     109.47
+angle        10   13   44      56.20     109.47
+angle        13   13   44      56.20     109.47
+angle         3   13   44      80.00     111.20
+angle        46   13   46      33.00     107.80
+angle        18   13   46      35.00     108.50
+angle        19   13   46      35.00     108.50
+angle         2   13   46      35.00     109.50
+angle         3   13   46      35.00     109.50
+angle         5   13   46      35.00     109.50
+angle        15   13   46      35.00     109.50
+angle        16   13   46      35.00     109.50
+angle        20   13   46      35.00     109.50
+angle        22   13   46      35.00     109.50
+angle        24   13   46      35.00     109.50
+angle        44   13   46      35.00     109.50
+angle        13   13   46      37.50     110.70
+angle         1   13   46      40.00     107.00
+angle        21   13   46      51.00     107.60
+angle        46   13   47      35.00     109.50
+angle         1   13   47      50.00     109.50
+angle        13   13   47      63.00     111.10
+angle        47   13   47      63.00     112.40
+angle        46   13   48      35.00     109.50
+angle        47   13   48      40.00     109.50
+angle        48   13   48      40.00     109.50
+angle         1   13   48      50.00     109.50
+angle         5   13   48      50.00     109.50
+angle        20   13   48      50.00     109.50
+angle        16   13   48      50.00     114.70
+angle         3   13   48      63.00     112.00
+angle         2   13   48      63.00     114.00
+angle        13   13   48      63.00     114.00
+angle        44   13   48      80.00     111.20
+angle        46   13   50      35.00     109.50
+angle        46   13   51      37.50     110.70
+angle         5   13   51      50.00     109.50
+angle        13   13   51      58.35     112.70
+angle        46   13   53      35.00     109.50
+angle         3   13   53      80.00     111.20
+angle        13   13   53      80.00     111.20
+angle        46   13   55      35.00     109.50
+angle        13   13   55      80.00     111.20
+angle        46   13   56      35.00     109.50
+angle         3   13   56      63.00     110.10
+angle        13   13   56      65.00     109.00
+angle        46   13   57      35.00     109.50
+angle        48   13   57      80.00     111.20
+angle        46   13   60      35.00     109.50
+angle        13   13   60      63.00     114.00
+angle        46   13   64      41.00     109.50
+angle        13   13   64      43.00     109.50
+angle        48   13   64      43.00     109.50
+angle        46   13   65      51.00     107.60
+angle         3   13   65      69.00     109.80
+angle        13   13   65      69.00     110.00
+angle        48   13   65      69.00     110.00
+angle        65   13   65      78.00     111.70
+angle        46   13   66      75.00     111.00
+angle        13   13   66      75.00     112.00
+angle        46   13   79      35.00     109.50
+angle        13   13   79      50.00     108.60
+angle         1   13   79      50.00     109.50
+angle        46   13   80      35.00     109.50
+angle        13   13   80      63.00     115.60
+angle        46   13   83      35.00     109.50
+angle        13   13   83      63.00     114.00
+angle        46   13   84      35.00     109.50
+angle        16   13   84      50.00     114.70
+angle        13   13   84      63.00     114.00
+angle        46   13   85      35.00     109.50
+angle        13   13   85      63.00     114.00
+angle        46   13   87      35.00     109.50
+angle        13   13   87      63.00     115.60
+angle        46   13   90      35.00     109.50
+angle        13   13   90      80.00     110.00
+angle         3   13   90      80.00     113.00
+angle        46   13   91      37.50     110.70
+angle        46   13   95      35.00     105.00
+angle        13   13   95      63.00     105.00
+angle        46   13  101      35.00     109.50
+angle        13   13  101      80.00     111.20
+angle        46   13  102      35.00     105.00
+angle        13   13  102      63.00     111.10
+angle        46   13  104      41.00     109.50
+angle        13   13  104      43.00     109.50
+angle        46   13  105      35.00     109.50
+angle        13   13  105      50.00     109.50
+angle        20   13  105      50.00     109.50
+angle        46   13  107      35.00     109.50
+angle        13   13  107      80.00     109.70
+angle        46   13  108      35.00     109.50
+angle        13   13  108      60.00     112.00
+angle         2   14    2      70.00     124.00
+angle         2   14    6      70.00     124.00
+angle         6   14    6      70.00     124.00
+angle         2   14    9      70.00     118.00
+angle         6   14    9      70.00     118.00
+angle         9   14   10      70.00     118.00
+angle         2   14   10      70.00     124.00
+angle         6   14   10      70.00     124.00
+angle        10   14   10      70.00     124.00
+angle         2   14   11      70.00     118.00
+angle         6   14   11      70.00     118.00
+angle         9   14   11      70.00     118.00
+angle        10   14   11      70.00     118.00
+angle        11   14   11      70.00     118.00
+angle         9   14   13      70.00     118.00
+angle        11   14   13      70.00     118.00
+angle         2   14   13      70.00     124.00
+angle         6   14   13      70.00     124.00
+angle        10   14   13      70.00     124.00
+angle        13   14   13      70.00     124.00
+angle         2   14   14      70.00     118.00
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+angle        20   61   88      70.00     105.30
+angle        49   62   57      35.00     120.00
+angle        49   62   61      35.00     120.00
+angle        57   62   61      70.00     113.90
+angle        57   62   63      35.00     123.05
+angle        61   62   63      35.00     123.05
+angle        49   62  105      35.00     120.00
+angle        63   62  105      35.00     123.05
+angle        61   62  105      70.00     113.90
+angle         5   64    5      45.00     102.60
+angle         4   64    5     100.00     108.23
+angle         4   64   13      45.00     109.50
+angle         5   64   20      45.00     102.60
+angle        20   64   20      45.00     102.60
+angle        13   64   20      45.00     109.50
+angle         4   64   20     100.00     108.23
+angle         4   64   48      45.00     109.50
+angle         5   64   48      45.00     109.50
+angle        20   64   48      45.00     109.50
+angle         5   64   52      45.00     108.23
+angle        13   64   52      45.00     109.50
+angle        20   64   52     100.00     108.23
+angle        52   64   52     140.00     119.90
+angle        25   65   25      33.00     109.47
+angle        25   66   25      33.00     109.47
+angle        78   77   78     150.00     180.00
+angle         6   79   11      62.00      98.90
+angle        13   79   13      62.00     102.00
+angle         5   79   13      75.00      96.40
+angle         5   79   23      74.00     108.70
+angle        13   79   23      74.00     108.90
+angle        23   79   23     104.00     119.00
+angle        13   79   24     100.00     103.00
+angle        23   79   24     120.00     107.00
+angle        13   79   44      62.00     102.00
+angle        23   79   44      74.00     108.90
+angle        13   79   48      62.00     102.00
+angle        23   79   48      74.00     107.20
+angle         5   79   48      75.00      96.40
+angle        24   79   48     100.00     103.00
+angle        13   79   82      62.00     102.00
+angle        46   80   60      35.00     126.80
+angle         2   80   60      70.00     128.60
+angle        13   80   60      70.00     128.60
+angle        46   80   84      35.00     126.80
+angle         2   80   84      70.00     125.00
+angle        13   80   84      70.00     125.00
+angle        60   80   84      85.00     106.40
+angle        12   81   57      70.00     132.80
+angle        48   81   57      70.00     132.80
+angle        57   81   60      70.00     104.40
+angle        12   81   60      85.00     122.70
+angle        48   81   60      85.00     122.70
+angle        13   82   16      70.00     125.00
+angle        16   82   24      70.00     125.00
+angle        16   82   44      70.00     120.20
+angle        20   82   49      35.00     117.00
+angle        16   82   49      35.00     125.00
+angle        49   82   57      35.00     120.00
+angle        57   82   57      70.00     120.00
+angle        13   82   57      70.00     125.00
+angle        48   82   57      70.00     125.00
+angle        56   82   57      70.00     126.20
+angle        49   82   61      35.00     120.00
+angle        16   82   61      70.00     113.60
+angle        16   82   61      70.00     115.00
+angle        20   82   61      70.00     115.00
+angle        57   82   61      70.00     120.00
+angle        13   82   61      70.00     125.00
+angle        44   82   61      70.00     126.10
+angle        24   82   61      70.00     126.20
+angle        57   82   79      70.00     120.00
+angle        61   82   79      70.00     120.00
+angle        20   82   86      70.00     122.00
+angle        61   82   86      70.00     130.00
+angle        57   82   87      70.00     106.20
+angle        56   82   87      70.00     127.70
+angle        49   83   61      35.00     120.00
+angle        48   83   61      70.00     111.00
+angle        13   83   61      70.00     124.50
+angle        49   83   84      35.00     128.20
+angle        61   83   84      70.00     111.00
+angle        13   83   84      70.00     130.70
+angle        13   84   16      70.00     125.00
+angle        13   84   20      70.00     121.60
+angle        16   84   24      70.00     125.00
+angle        20   84   49      35.00     113.40
+angle        16   84   49      35.00     125.00
+angle        48   84   49      35.00     130.70
+angle        49   84   50      35.00     130.70
+angle        20   84   50      70.00     110.00
+angle        49   84   57      35.00     121.60
+angle        13   84   57      70.00     121.60
+angle        48   84   57      70.00     121.60
+angle         3   84   57      85.00     120.00
+angle        57   84   58      35.00     120.00
+angle        13   84   61      70.00     118.90
+angle        49   84   80      35.00     120.00
+angle        57   84   80      70.00     108.70
+angle        49   84   83      35.00     130.70
+angle        57   84   83      70.00     106.30
+angle        20   84   83      70.00     108.00
+angle        16   84   83      70.00     111.00
+angle        13   84   83      70.00     130.70
+angle        13   84   84      70.00     120.00
+angle        57   84   84      70.00     120.00
+angle        61   84   84      70.00     120.00
+angle        20   84   86      70.00     121.60
+angle        57   84   86      70.00     121.60
+angle        49   84   87      35.00     132.10
+angle        57   84   87      70.00     107.70
+angle        20   84   87      70.00     110.60
+angle        16   84   87      70.00     111.00
+angle        61   84   87      70.00     111.90
+angle        13   84   87      70.00     132.10
+angle        48   84   87      70.00     132.10
+angle        86   84   87      70.00     132.10
+angle         3   84   87      85.00     120.00
+angle        49   85   57      35.00     120.00
+angle        13   85   57      70.00     121.60
+angle        49   85   85      35.00     130.70
+angle        57   85   85      70.00     106.30
+angle        13   85   85      70.00     130.70
+angle        48   86   48      63.00     120.00
+angle        48   86   56      70.00     124.00
+angle        48   86   82      63.00     120.00
+angle        48   86   83      63.00     120.00
+angle        48   86   84      63.00     120.00
+angle        48   86   86      63.00     120.00
+angle        56   86   86      70.00     124.00
+angle        48   86   87      63.00     120.00
+angle        48   86   88      63.00     120.00
+angle        49   87   60      35.00     120.00
+angle        46   87   60      35.00     126.80
+angle        13   87   60      70.00     128.60
+angle        49   87   84      35.00     125.70
+angle        46   87   84      35.00     126.80
+angle        84   87   84      70.00     103.80
+angle        82   87   84      70.00     110.40
+angle         2   87   84      70.00     125.00
+angle        13   87   84      70.00     125.00
+angle         3   87   84      70.00     130.00
+angle        60   87   84      85.00     106.40
+angle        84   87   86      70.00     125.70
+angle        49   87   87      35.00     127.50
+angle        60   87   87      70.00     107.30
+angle        84   87   87      70.00     107.30
+angle        86   87   87      70.00     127.50
+angle        84   87   88      70.00     103.80
+angle        48   88   49      35.00     128.60
+angle        49   88   61      35.00     118.90
+angle        13   88   61      70.00     118.90
+angle        19   88   61      70.00     118.90
+angle        61   88   87      70.00     111.90
+angle         4   89   90      80.00     134.00
+angle        90   89   91      70.00      91.00
+angle         4   89   91      80.00     134.00
+angle        13   90   89      55.00     127.00
+angle        89   90   91      50.00      94.00
+angle        13   90   91      50.00     126.00
+angle        24   91   46      35.00     108.00
+angle        13   91   46      35.00     114.30
+angle        44   91   46      35.00     114.30
+angle        46   91   46      35.00     114.30
+angle        16   91   46      37.50     108.00
+angle        46   91   47      35.00     109.50
+angle        46   91   89      37.50     110.00
+angle        24   91   89      70.00     117.00
+angle        46   91   90      35.00     111.00
+angle        16   91   90      55.00     109.00
+angle        91   91   91      30.00      79.20
+angle        13   91   91      37.50     117.20
+angle        44   91   91      37.50     117.20
+angle        46   91   91      37.50     117.20
+angle        24   91   91      37.50     126.00
+angle        16   91   91      55.00     128.00
+angle        89   91   91      63.00      85.00
+angle        47   91   91      63.00     114.00
+angle        90   91   91      80.00      89.00
+angle        13   95   13     172.80     120.00
+angle        13   95   46     144.00     120.00
+angle        13  101   45      35.00     109.50
+angle        45  101   45      43.60     106.40
+angle        45  101   48      50.00     112.50
+angle        13  101   48      50.00     120.50
+angle        13  102  103      80.00     117.50
+angle        48  102  103      80.00     117.50
+angle       103  102  103      80.00     125.00
+angle        25  103   25      10.00     109.50
+angle        25  103  102      10.00     109.50
+angle        13  104   13      45.00     109.50
+angle         3  105   10      70.00     117.60
+angle         3  105   13      70.00     117.60
+angle         3  105   45      35.00     119.20
+angle        45  105   47      35.00     119.20
+angle        13  105   47      70.00     121.20
+angle         3  105   47      70.00     121.60
+angle         3  105   51      70.00     117.60
+angle        47  105   51      70.00     121.20
+angle        45  105   60      30.00     125.80
+angle         6  105   60      70.00     125.80
+angle        10  105   60      70.00     125.80
+angle        13  105   60      70.00     125.80
+angle        51  105   60      70.00     125.80
+angle        45  105   62      30.00     128.80
+angle        60  105   62      70.00     105.40
+angle         6  105   62      70.00     128.80
+angle        10  105   62      70.00     128.80
+angle        13  105   62      70.00     128.80
+angle        51  105   62      70.00     128.80
+angle         4  106   24      20.00     109.50
+angle        24  106   24      20.00     109.50
+angle        13  107   13      50.00     118.00
+angle         3  107   13      50.00     121.90
+angle         1  108   13      35.00     110.50
+angle        13  108   13      60.00     110.00
+angle        13  108   20      60.00     100.00
+angle        20  108   20      60.00     110.00
+angle        13  108   21      35.00     110.50
+angle        45  108   45      35.00     109.50
+angle        13  108   45      35.00     110.50
+angle        46  108   46      35.00     109.50
+angle        13  108   46      35.00     110.50
+angle        13  108   65      35.00     110.50
+angle        13  108   66      35.00     110.50
+angle        13  108  108      50.00     112.00
+angle        46  109   48      35.00     123.30
+angle        46  109   50      35.00     120.00
+angle        13  109   50      70.00     124.00
+angle        46  109  109      35.00     120.00
+angle        13  109  109      70.00     124.00
+angle        50  109  109      70.00     124.00
+angle        48  109  109      85.00     117.00
+angle         4  110   47     160.00     180.00
+angle        47  110   47     160.00     180.00
+
+
+      ################################
+      ##                            ##
+      ##   Urey-Bradley Parameters  ##
+      ##                            ##
+      ################################
+
+
+ureybrad     35   34   35      38.25     1.5537
+
+
+      #####################################
+      ##                                 ##
+      ##  Improper Torsional Parameters  ##
+      ##                                 ##
+      #####################################
+
+
+imptors       0    0    3    4           21.000  180.0  2
+imptors       0    0    3   52           21.000  180.0  2
+imptors       0    0   24    0            5.000  180.0  2
+imptors       0    0   47    0           30.000  180.0  2
+imptors       0    0   48    0            5.000  180.0  2
+
+
+      ############################
+      ##                        ##
+      ##  Torsional Parameters  ##
+      ##                        ##
+      ############################
+
+
+    ###################################################################
+    ##                                                               ##
+    ##  Alternative Torsional Parameter Values for Use with OPLS-AA  ##
+    ##                                                               ##
+    ##  For some torsions, OPLS-AA has multiple possible parameter   ##
+    ##  values; the list below shows functional groups for which     ##
+    ##  these alternate (commented) values should be preferred; the  ##
+    ##  values are in the same order as in the full parameter list   ##
+    ##                                                               ##
+    ##    4    3    3   36      generic (default)                    ##
+    ##    4    3    3   36      dicarbonyls                          ##
+    ##   36    3    3   36      hydrocarbon (default)                ##
+    ##   36    3    3   36      dicarbonyls                          ##
+    ##   13    3    5    7      carboxylic acid (default)            ##
+    ##   13    3    5    7      1,2-diacid monoanion                 ##
+    ##    4    3   13   13      peptide (default)                    ##
+    ##    4    3   13   13      propanamide                          ##
+    ##    4    3   13   13      carboxylic acid                      ##
+    ##    4    3   13   13      dicarboxylic acid                    ##
+    ##    4    3   13   13      aldyhyde, ketone, acyl halide        ##
+    ##    4    3   13   13      1,2-diacid monoanion                 ##
+    ##    5    3   13   13      carboxylic acid (default)            ##
+    ##    5    3   13   13      dicarboxylic acid                    ##
+    ##   35    3   13   13      peptide psi' (default)               ##
+    ##   35    3   13   13      propanamide                          ##
+    ##   35    3   13   13      beta-3-peptide, last psi             ##
+    ##    4    3   29   13      esters (default)                     ##
+    ##    4    3   29   13      benzoic esters                       ##
+    ##    7    5   13   13      alcohols (default)                   ##
+    ##    7    5   13   13      trifluoroethanol                     ##
+    ##    7    5   13   13      hexopyranoses                        ##
+    ##    7    5   13   36      alcohols (default)                   ##
+    ##    7    5   13   36      axial cyclohexanol                   ##
+    ##    7    5   13   36      trifluoroethanol                     ##
+    ##    0   13   13   13      alcohols, ethers (default)           ##
+    ##    0   13   13   13      hexopyranoses                        ##
+    ##    3   13   13    3      dicarboxylic acid (default)          ##
+    ##    3   13   13    3      1,2-diacid monoanion                 ##
+    ##    3   13   13   13      butanamide (default)                 ##
+    ##    3   13   13   13      carboxylate ion                      ##
+    ##    3   13   13   13      aldyhyde, ketone, acyl halide        ##
+    ##    3   13   13   36      all carbonyls (default)              ##
+    ##    3   13   13   36      dicarboxylic acid                    ##
+    ##    3   13   13   36      aldehyde, ketone, acyl halide        ##
+    ##    5   13   13    5      diols only (default)                 ##
+    ##    5   13   13    5      triols only                          ##
+    ##    5   13   13    5      hexopyranoses                        ##
+    ##   13   13   13   13      hydrocarbon (default)                ##
+    ##   13   13   13   13      perfluoroalkane                      ##
+    ##   13   13   13   35      peptide chi-1 (default)              ##
+    ##   13   13   13   35      N-propylformamide                    ##
+    ##   36   13   13   69      generic (default)                    ##
+    ##   36   13   13   69      sulfone                              ##
+    ##   13   13   33   13      amine (default)                      ##
+    ##   13   13   33   13      exocyclic amine                      ##
+    ##   13   13   33   13      exocyclic 1,4-diamine                ##
+    ##   13   13   33   34      amine (default)                      ##
+    ##   13   13   33   34      azetidine, 4-ring                    ##
+    ##   13   13   33   34      pyrrolidine, 5-ring                  ##
+    ##   13   13   33   34      cyclic amine                         ##
+    ##   13   13   33   34      cyclic 1,4-diamine                   ##
+    ##   13   13   35    3      peptide phi' (default)               ##
+    ##   13   13   35    3      N-ethylformamide                     ##
+    ##   13   13   35    3      beta-3-peptide, first theta tors     ##
+    ##   13   13   35   13      proline, CD-N-CA-CB (default)        ##
+    ##   13   13   35   13      proline, CG-CD-N-CA                  ##
+    ##   36   13   35    3      peptide phi'' (default)              ##
+    ##   36   13   35    3      N-methylformamide                    ##
+    ##   13   13   47    0      imidazole, indole, purine (default)  ##
+    ##   13   13   47    0      nucleoside chi                       ##
+    ##   13   13   47   52      nucleoside (default)                 ##
+    ##   13   13   47   52      imidazole, indole, purine            ##
+    ##   29   13   47    0      imidazole, indole, purine (default)  ##
+    ##   29   13   47    0      nucleoside chi                       ##
+    ##   29   13   95   52      nucleoside (default)                 ##
+    ##   29   13   95   52      imidazole, indole, purine            ##
+    ##   13   13   97   13      generic (default)                    ##
+    ##   13   13   97   13      generic                              ##
+    ##   17   15   38    0      aromatic thiol (default)             ##
+    ##   17   15   38    0      aromatic thiol, N-C-S-H              ##
+    ##   13   29   54   42      phosphonates (default)               ##
+    ##   13   29   54   42      dimethyl phosphate                   ##
+    ##   34   35   72   16      diaryl amine (default)               ##
+    ##   34   35   72   16      aniline-like                         ##
+    ##   34   35   72   29      diaryl amine (default)               ##
+    ##   34   35   72   29      aniline-like                         ##
+    ##   13   40   40   37      diene (default)                      ##
+    ##   13   40   40   37      2-methyl-1,3-butadiene               ##
+    ##    0   46   72    0      generic (default)                    ##
+    ##    0   46   72    0      generic                              ##
+    ##    0   47   72    0      generic (default)                    ##
+    ##    0   47   72    0      generic                              ##
+    ##    0   47   74    0      generic (default)                    ##
+    ##    0   47   74    0      generic                              ##
+    ##    0   47   74    0      generic                              ##
+    ##    0   51   72    0      generic (default)                    ##
+    ##    0   51   72    0      HA-CR-NB-?? or N?-CR-NB-??           ##
+    ##    0   72   77    0      generic (default)                    ##
+    ##    0   72   77    0      biphenyl-like, N-C-C-C               ##
+    ##                                                               ##
+    ###################################################################
+
+
+torsion       0    2    2    2     -2.500 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       0    2    2    6     -2.500 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       1    2    2    2     -2.000 0.0 1   0.700 180.0 2   3.000 0.0 3
+torsion       1    2    2    6     -2.000 0.0 1   0.700 180.0 2   3.000 0.0 3
+torsion       2    2    2    2     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       2    2    2    6     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       2    2    2   10     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       2    2    2   13     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       2    2    2   65     -2.000 0.0 1   0.500 180.0 2   3.250 0.0 3
+torsion       6    2    2    6     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       6    2    2   65     -2.000 0.0 1   0.500 180.0 2   3.250 0.0 3
+torsion      10    2    2   10     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       2    2    5    7      0.300 0.0 1   0.000 180.0 2   1.300 0.0 3
+torsion       6    2    5    7      0.300 0.0 1   0.000 180.0 2   1.300 0.0 3
+torsion      10    2    5    7      0.300 0.0 1   0.000 180.0 2   1.300 0.0 3
+torsion       0    2   10    2     -2.500 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       2    2   10    2     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       2    2   13    2     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       6    2   20    2     -7.400 0.0 1   3.000 180.0 2   1.800 0.0 3
+torsion       6    2   20    6     -8.400 0.0 1   3.000 180.0 2   1.800 0.0 3
+torsion       4    3    3    4      1.600 0.0 1   3.200 180.0 2   0.000 0.0 3
+torsion       4    3    3   13      0.000 0.0 1   0.500 180.0 2   0.000 0.0 3
+torsion       4    3    3   24      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3    3   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+#torsion      4    3    3   36      0.000 0.0 1   0.200 180.0 2   0.000 0.0 3
+torsion      13    3    3   13      0.700 0.0 1  -1.500 180.0 2   0.000 0.0 3
+torsion      13    3    3   24     -0.500 0.0 1   0.200 180.0 2   0.000 0.0 3
+torsion      13    3    3   46      0.800 0.0 1  -0.760 180.0 2   0.000 0.0 3
+torsion      24    3    3   46     -0.900 0.0 1   0.300 180.0 2   0.000 0.0 3
+torsion      46    3    3   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+#torsion     36    3    3   36      0.800 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       3    3    5    7      3.000 0.0 1   5.500 180.0 2   0.000 0.0 3
+torsion       4    3    5    7      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion      13    3    5    7      1.500 0.0 1   5.500 180.0 2   0.000 0.0 3
+#torsion     13    3    5    7      3.200 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      24    3    5    7     -2.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion      46    3    5    7      1.500 0.0 1   5.500 180.0 2   0.000 0.0 3
+torsion      48    3    5    7      4.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion       1    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       1    3   13   46      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
+torsion       3    3   13   46      0.000 0.0 1   0.000 180.0 2   0.085 0.0 3
+torsion       4    3   13    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+#torsion      4    3   13   13      0.000 0.0 1   1.166 180.0 2   0.000 0.0 3
+#torsion      4    3   13   13      0.000 0.0 1   0.546 180.0 2   0.000 0.0 3
+#torsion      4    3   13   13     -0.750 0.0 1  -0.550 180.0 2  -0.250 0.0 3
+#torsion      4    3   13   13     -0.277 0.0 1   1.228 180.0 2  -0.694 0.0 3
+#torsion      4    3   13   13     -1.000 0.0 1  -1.900 180.0 2  -0.900 0.0 3
+torsion       4    3   13   21     -0.650 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   13   44      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
+torsion       4    3   13   24      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   13   48      0.000 0.0 1   0.546 180.0 2   0.000 0.0 3
+torsion       5    3   13   13      0.000 0.0 1   1.412 180.0 2   0.000 0.0 3
+#torsion      5    3   13   13      1.000 0.0 1   0.546 180.0 2   0.450 0.0 3
+torsion       5    3   13   44      5.260 0.0 1   0.820 180.0 2   0.000 0.0 3
+torsion       5    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      13    3   13   13      1.454 0.0 1  -0.144 180.0 2  -0.775 0.0 3
+torsion      13    3   13   46      0.000 0.0 1   0.000 180.0 2   0.275 0.0 3
+torsion      20    3   13   13      0.000 0.0 1   0.000 180.0 2  -0.553 0.0 3
+torsion      20    3   13   46      0.000 0.0 1   0.000 180.0 2   0.132 0.0 3
+torsion      21    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      21    3   13   46      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
+torsion      24    3   13   13      1.173 0.0 1   0.189 180.0 2  -1.200 0.0 3
+#torsion     35    3   13   13      3.250 0.0 1  -0.402 180.0 2  -0.136 0.0 3
+#torsion     35    3   13   13      3.260 0.0 1   0.440 180.0 2   0.600 0.0 3
+torsion      24    3   13   21      0.650 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      24    3   13   24      1.816 0.0 1   1.222 180.0 2   1.581 0.0 3
+torsion      24    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      46    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      46    3   13   46      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
+torsion      48    3   13   46      0.000 0.0 1   0.000 180.0 2   0.275 0.0 3
+torsion      52    3   13   13      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
+torsion      52    3   13   44      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
+torsion      52    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      65    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      65    3   13   46      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
+torsion     107    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   20   13      0.000 0.0 1   5.124 180.0 2   0.000 0.0 3
+#torsion      4    3   29   13      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion       4    3   20   48      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion      13    3   20   13      4.669 0.0 1   5.124 180.0 2   0.000 0.0 3
+torsion      13    3   20   48      1.500 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion      24    3   20   13     -2.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion      46    3   20   13      4.669 0.0 1   5.124 180.0 2   0.000 0.0 3
+torsion      48    3   20   13      4.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion       3    3   24   13      0.400 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion       3    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion       4    3   24    5      0.000 0.0 1   6.603 180.0 2   0.000 0.0 3
+torsion       4    3   24   13      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       4    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion       4    3   24   47      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       4    3   24   48      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       4    3   24   91      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       5    3   24   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       5    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      13    3   24    5      4.542 0.0 1   6.603 180.0 2   1.045 0.0 3
+torsion      13    3   24   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      13    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      13    3   24   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      20    3   24   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      20    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      24    3   24    3      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      24    3   24   13      4.600 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      24    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      46    3   24   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      46    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      47    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      48    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      48    3   24   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      48    3   24   84      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      48    3   24   87      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      84    3   24   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      84    3   24   84      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      84    3   24   87      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      87    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      87    3   24   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      87    3   24   84      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      87    3   24   87      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       0    3   47   13      0.900 0.0 1   0.230 180.0 2  -0.505 0.0 3
+torsion       4    3   47   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   47   47      2.500 0.0 1   6.000 180.0 2   0.000 0.0 3
+torsion       5    3   47   47      3.200 0.0 1  -3.000 180.0 2   0.000 0.0 3
+torsion      24    3   47   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      24    3   47   47      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion     107    3   47   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion     107    3   47   47      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
+torsion       5    3   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
+torsion      13    3   48   48      0.000 0.0 1   0.200 180.0 2   0.000 0.0 3
+torsion      20    3   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
+torsion      24    3   48   48      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
+torsion      46    3   48   48      0.000 0.0 1   0.200 180.0 2   0.000 0.0 3
+torsion       0    3   50   13      0.900 0.0 1   0.230 180.0 2  -0.505 0.0 3
+torsion       4    3   50   47      2.500 0.0 1   6.000 180.0 2   0.000 0.0 3
+torsion       5    3   50   47      3.200 0.0 1  -3.000 180.0 2   0.000 0.0 3
+torsion      13    3   50   47      0.800 0.0 1  -3.000 180.0 2   0.000 0.0 3
+torsion      13    3   56    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      13    3   56   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      46    3   56    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      46    3   56   45      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion       0    3   60    0      0.000 0.0 1   7.000 180.0 2   0.000 0.0 3
+torsion       4    3   60    0      0.000 0.0 1   7.000 180.0 2   0.000 0.0 3
+torsion       4    3   82    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   82   57      2.000 0.0 1   1.000 180.0 2   0.000 0.0 3
+torsion       4    3   82   61      0.000 0.0 1   1.000 180.0 2   0.000 0.0 3
+torsion      82    3   82   57     -2.000 0.0 1   1.000 180.0 2   0.000 0.0 3
+torsion      82    3   82   61      0.000 0.0 1   1.000 180.0 2   0.000 0.0 3
+torsion       4    3   84   20     -0.750 0.0 1   1.500 180.0 2   0.000 0.0 3
+torsion       4    3   84   87      0.750 0.0 1   1.500 180.0 2   0.000 0.0 3
+torsion      84    3   84   20      0.000 0.0 1   1.500 180.0 2   0.000 0.0 3
+torsion      84    3   84   87      0.000 0.0 1   1.500 180.0 2   0.000 0.0 3
+torsion      48    3   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion       0    3   87    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       4    3   87   84      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
+torsion       4    3   87   87      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
+torsion      24    3   87   84      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
+torsion      24    3   87   87      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
+torsion       4    3  107   13      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      13    3  107   13      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion       4    3  109  109      2.500 0.0 1   6.000 180.0 2   0.000 0.0 3
+torsion       5    3  109  109      3.200 0.0 1  -3.000 180.0 2   0.000 0.0 3
+torsion       0    4  106    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   10    2      0.300 0.0 1   0.000 180.0 2   0.500 0.0 3
+torsion       7    5   10    6      0.300 0.0 1   0.000 180.0 2   0.500 0.0 3
+torsion       7    5   13    2      0.000 0.0 1   0.000 180.0 2   0.200 0.0 3
+torsion       7    5   13    6      0.000 0.0 1   0.000 180.0 2   0.200 0.0 3
+torsion       7    5   13   13     -0.356 0.0 1  -0.174 180.0 2   0.492 0.0 3
+#torsion      7    5   13   13      4.478 0.0 1  -2.175 180.0 2   0.000 0.0 3
+#torsion      7    5   13   13      2.674 0.0 1  -2.883 180.0 2   1.026 0.0 3
+torsion       7    5   13   46      0.000 0.0 1   0.000 180.0 2   0.352 0.0 3
+#torsion      7    5   13   36     -2.589 0.0 1  -1.123 180.0 2   0.270 0.0 3
+#torsion      7    5   13   36      0.000 0.0 1   0.000 180.0 2   0.476 0.0 3
+torsion       7    5   13   47     -0.900 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   13   48     -0.900 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   13   50     -0.900 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   44   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+torsion       7    5   44   45      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+torsion       7    5   24    3      5.519 0.0 1  -6.700 180.0 2   0.581 0.0 3
+torsion       7    5   24   45      2.722 0.0 1  -5.154 180.0 2   0.000 0.0 3
+torsion       7    5   47   47      0.000 0.0 1   1.682 180.0 2   0.000 0.0 3
+torsion       7    5   48   48      0.000 0.0 1   1.682 180.0 2   0.000 0.0 3
+torsion       7    5   51   20     -1.257 0.0 1  -1.806 180.0 2   0.003 0.0 3
+torsion       7    5   56    3      3.000 0.0 1   3.000 180.0 2   0.000 0.0 3
+torsion       7    5   64    4      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   64    5      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   79   13     -0.750 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   79   23      0.750 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   79   48      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   13   13    3     -4.344 0.0 1  -1.714 180.0 2   0.000 0.0 3
+torsion       0   13   13   13      1.711 0.0 1  -0.500 180.0 2   0.663 0.0 3
+#torsion      0   13   13   13     -1.336 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   13   13   24      1.428 0.0 1   0.086 180.0 2   0.029 0.0 3
+torsion       1   13   13    1     -2.500 0.0 1   0.000 180.0 2   0.250 0.0 3
+torsion       1   13   13    5      0.000 0.0 1   0.000 180.0 2   0.540 0.0 3
+torsion       1   13   13   13      0.300 0.0 1  -0.400 180.0 2   0.400 0.0 3
+torsion       1   13   13   46      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
+torsion       3   13   13    3     -0.550 0.0 1   0.000 180.0 2   1.000 0.0 3
+#torsion      3   13   13    3      0.800 0.0 1   0.000 180.0 2   0.900 0.0 3
+torsion       3   13   13    5     -6.180 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       3   13   13   13     -2.060 0.0 1  -0.313 180.0 2   0.315 0.0 3
+#torsion      3   13   13   13     -3.185 0.0 1  -0.825 180.0 2   0.493 0.0 3
+#torsion      3   13   13   13     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
+torsion       3   13   13   15     -4.344 0.0 1  -1.714 180.0 2   0.000 0.0 3
+torsion       3   13   13   16     -4.344 0.0 1  -1.714 180.0 2   0.000 0.0 3
+torsion       3   13   13   24     -9.000 0.0 1   2.000 180.0 2   0.800 0.0 3
+torsion       3   13   13   46      0.000 0.0 1   0.000 180.0 2  -0.100 0.0 3
+#torsion      3   13   13   36      0.000 0.0 1   0.000 180.0 2   0.074 0.0 3
+#torsion      3   13   13   36      0.000 0.0 1   0.000 180.0 2  -0.076 0.0 3
+torsion       3   13   13   48     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
+torsion       3   13   13   80     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
+torsion       5   13   13    5      9.508 0.0 1   0.000 180.0 2   0.000 0.0 3
+#torsion      5   13   13    5     12.234 0.0 1   0.000 180.0 2   0.000 0.0 3
+#torsion      5   13   13    5      9.066 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       5   13   13   13     -1.552 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       5   13   13   20      4.319 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       5   13   13   44      8.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       5   13   13   24      6.280 0.0 1  -1.467 180.0 2   2.030 0.0 3
+torsion       5   13   13   46      0.000 0.0 1   0.000 180.0 2   0.468 0.0 3
+torsion      13   13   13   13      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
+#torsion   13   13   13   13  6.622 0. 1 0.948 180. 2 -1.388 0. 3 -2.118 180. 4
+torsion      13   13   13   15      1.262 0.0 1  -0.198 180.0 2   0.465 0.0 3
+torsion      13   13   13   16      2.619 0.0 1  -0.620 180.0 2   0.258 0.0 3
+torsion      13   13   13   19      0.000 0.0 1  -0.650 180.0 2   0.000 0.0 3
+torsion      13   13   13   21      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
+torsion      13   13   13   44      2.392 0.0 1  -0.674 180.0 2   0.550 0.0 3
+torsion      13   13   13   24      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
+#torsion     13   13   13   35      1.964 0.0 1   0.000 180.0 2   0.659 0.0 3
+torsion      13   13   13   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+torsion      13   13   13   51      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
+torsion      13   13   13   53      2.732 0.0 1  -0.229 180.0 2   0.485 0.0 3
+torsion      13   13   13   65      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
+torsion      13   13   13   66      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
+torsion      13   13   13   79      1.262 0.0 1  -0.198 180.0 2   0.465 0.0 3
+torsion      13   13   13  107      1.964 0.0 1   0.000 180.0 2   0.659 0.0 3
+torsion      13   13   13  108      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      15   13   13   46      0.000 0.0 1   0.000 180.0 2   0.452 0.0 3
+torsion      16   13   13   46      0.000 0.0 1   0.000 180.0 2   0.452 0.0 3
+torsion      19   13   13   46      0.000 0.0 1   0.000 180.0 2   0.366 0.0 3
+torsion      20   13   13   20     -0.550 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      20   13   13   46      0.000 0.0 1   0.000 180.0 2   0.468 0.0 3
+torsion      21   13   13   21     -0.250 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      21   13   13   44      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      21   13   13   46      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
+torsion      44   13   13   44     11.035 0.0 1  -0.968 180.0 2   0.270 0.0 3
+torsion      44   13   13   46     -1.013 0.0 1  -0.709 180.0 2   0.473 0.0 3
+torsion      44   13   13   48     -0.800 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      24   13   13   46      0.000 0.0 1   0.000 180.0 2   0.464 0.0 3
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+torsion      48   48  109   13      0.205 0.0 1  -0.531 180.0 2   0.000 0.0 3
+torsion      48   48  109   46      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
+torsion      48   48  109  109      1.241 0.0 1   3.353 180.0 2  -0.286 0.0 3
+torsion       0   50   50   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       3   50   50    3      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      13   50   50   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+torsion      13   50   50   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+torsion      13   50   50   47      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
+#torsion     13   40   40   37      0.900 0.0 1   0.230 180.0 2  -0.505 0.0 3
+torsion      46   50   50   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+torsion      46   50   50   47      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
+torsion      47   50   50   47      1.423 0.0 1   4.055 180.0 2   0.858 0.0 3
+torsion      13   50  109   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+torsion      13   50  109  109      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
+torsion      46   50  109   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+torsion      46   50  109   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+torsion      46   50  109  109      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
+torsion      47   50  109   13      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
+torsion      47   50  109   46      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
+torsion      47   50  109  109      1.423 0.0 1   4.055 180.0 2   0.858 0.0 3
+torsion      13   53   82   61      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
+torsion      48   53   82   61      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
+torsion      45   55   59    0      0.000 0.0 1   2.030 180.0 2   0.000 0.0 3
+torsion      13   56   56   13      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      13   56   56   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      48   56   56   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   56   59    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   56   59   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   56   60    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   56   62    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
+torsion       0   56   82    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+#torsion      0   46   72    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
+torsion      48   56   86   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      48   56   86   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   57   60    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      45   57   60    0      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion       0   57   61    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
+torsion       0   57   62    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
+torsion       0   57   81    0      0.000 0.0 1   3.050 180.0 2   0.000 0.0 3
+torsion       0   57   82    0      0.000 0.0 1   4.650 180.0 2   0.000 0.0 3
+#torsion      0   47   72    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
+torsion       0   57   82   49      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
+torsion      45   57   82    0      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion       0   57   84    0      0.000 0.0 1   2.800 180.0 2   0.000 0.0 3
+#torsion      0   47   74    0      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+#torsion      0   47   74    0      0.000 0.0 1   3.000 180.0 2   0.000 0.0 3
+torsion      45   57   84    0      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion      61   57   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      84   57   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion       0   60   60    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   60   61    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   60   80    0      0.000 0.0 1   3.350 180.0 2   0.000 0.0 3
+torsion       0   60   81    0      0.000 0.0 1   6.000 180.0 2   0.000 0.0 3
+torsion       0   60   87    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      48   60   87   84      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      60   60   87   84      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   61   61    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
+torsion       0   61   62    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
+torsion       0   61   82    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+#torsion      0   51   72    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
+torsion       0   61   82   49      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
+torsion      83   61   82   16      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      88   61   82   16      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      88   61   82   20      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   61   83    0      0.000 0.0 1   4.800 180.0 2   0.000 0.0 3
+torsion      82   61   83   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      82   61   83   84      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   61   84    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
+torsion       0   61   88    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      82   61   88   84      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   80   84    0      0.000 0.0 1  13.050 180.0 2   0.000 0.0 3
+torsion       0   82   84    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      16   82   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      20   82   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      57   82   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      61   82   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion       0   82   87    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+#torsion      0   72   77    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion       0   83   84    0      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
+torsion       0   83   84   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
+torsion      49   83   84    0      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
+torsion      49   83   84   16      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
+torsion      49   83   84   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
+torsion      61   83   84   16      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      61   83   84   20      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      61   83   84   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   83   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      61   83   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      61   83   87    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      84   83   87    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion       0   84   84    0      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
+torsion       0   84   84   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
+torsion      16   84   84   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
+torsion      49   84   84   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
+torsion       0   84   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      16   84   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      20   84   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      57   84   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion       0   84   87    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   84   87   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      49   84   87   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   84   88   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      16   84   88   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
+torsion      16   84   88   61      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      20   84   88   61      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      49   84   88    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      49   84   88   61      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      48   86   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      48   86   86   56      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      48   86   87    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      48   86   88    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      48   86   88   61      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      56   86   88    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion       0   87   87   20      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion       0   87   87   57      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion       0   87   87   87      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      49   87   87   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       4   89   90   13      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       4   89   90   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion       4   89   90   48      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       4   89   90   91      0.000 0.0 1  20.000 180.0 2   0.000 0.0 3
+torsion      91   89   90   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      91   89   90   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      91   89   90   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      91   89   90   91      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       0   89   91    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4   89   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4   89   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      90   89   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      90   89   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   90   91    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   90   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   90   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   91   91    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   91   91   24      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      13   91   91   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      13   91   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      46   91   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      46   91   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      91   91   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0  109  109    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      13  109  109   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      13  109  109   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      13  109  109   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      13  109  109   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      13  109  109  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      46  109  109   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      46  109  109   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      46  109  109   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      46  109  109  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      48  109  109   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      48  109  109   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      48  109  109  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      50  109  109   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      50  109  109  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion     109  109  109  109      1.423 0.0 1   4.055 180.0 2   0.858 0.0 3
+
+
+    ################################################################
+    ##                                                            ##
+    ##  Additional Torsional Parameter Values Used with OPLS-AA   ##
+    ##                                                            ##
+    ##  The torsions listed below were added to official OPLS-AA  ##
+    ##  to complete the set needed for proteins; the values were  ##
+    ##  obtained by analogy from the closest OPLS-AA torsions;    ##
+    ##  most of the added values are for HIP or N-terminal AAs;   ##
+    ##                                                            ##
+    ################################################################
+
+
+torsion      24    3   13   53      1.816 0.0 1   1.222 180.0 2   1.581 0.0 3
+torsion      52    3   13   24      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
+torsion       3   13   13   53      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       3   13   13   83     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
+torsion       3   13   13   84     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
+torsion       3   13   13   85     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
+torsion       5   13   13   53      6.280 0.0 1  -1.467 180.0 2   2.030 0.0 3
+torsion      15   13   13   53      1.428 0.0 1   0.086 180.0 2   0.029 0.0 3
+torsion      16   13   13   53      1.428 0.0 1   0.086 180.0 2   0.029 0.0 3
+torsion      13   13   13   55      2.732 0.0 1  -0.229 180.0 2   0.485 0.0 3
+torsion      24   13   13   83      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
+torsion      53   13   13   83      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      24   13   13   84      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
+torsion      53   13   13   84      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      24   13   13   85      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
+torsion      46   13   13   85      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
+torsion      53   13   13   85      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       3   13   53   13      1.438 0.0 1  -0.124 180.0 2   0.264 0.0 3
+torsion       3   13   53   54      0.000 0.0 1   0.000 180.0 2   0.347 0.0 3
+torsion      13   13   53   54      0.000 0.0 1   0.000 180.0 2   0.347 0.0 3
+torsion      46   13   55   54      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      13   13   85    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      13   13   85   57      1.700 0.0 1  -0.600 180.0 2   0.000 0.0 3
+torsion      46   13   85    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      55   48   55   54      0.000 0.0 1   3.900 180.0 2   0.000 0.0 3
+torsion       0   48   81    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   57   85    0      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion       0   85   85    0      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
+
+
+    ################################################################
+    ##                                                            ##
+    ##  Additional Torsional Parameter Values Used with OPLS-AA   ##
+    ##                                                            ##
+    ##  The torsions listed below were added to official OPLS-AA  ##
+    ##  to complete the values needed for selected organics       ##
+    ##                                                            ##
+    ################################################################
+
+
+torsion      13   13   13   20      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
+torsion      13   13   13   47      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
+
+
+      ########################################
+      ##                                    ##
+      ##  Atomic Partial Charge Parameters  ##
+      ##                                    ##
+      ########################################
+
+
+charge        1              -0.2200
+charge        2               0.2200
+charge        3               0.5500
+charge        4              -0.5000
+charge        5              -0.5800
+charge        6               0.0800
+charge        7               0.4500
+charge        8               0.0000
+charge        9               0.0000
+charge       10               0.0000
+charge       11               0.0000
+charge       12               0.0000
+charge       13               0.0000
+charge       14               0.0000
+charge       15               0.0000
+charge       16               0.0000
+charge       17               0.0000
+charge       18               0.0000
+charge       19               0.0000
+charge       20              -0.7000
+charge       21               0.4350
+charge       22               0.2650
+charge       23               0.2650
+charge       24              -0.4700
+charge       25              -0.4500
+charge       26              -0.4700
+charge       27              -0.3000
+charge       28               0.2350
+charge       29               0.2700
+charge       30               0.1800
+charge       31               0.1800
+charge       32               0.2350
+charge       33               0.2350
+charge       34               0.3000
+charge       35               0.3000
+charge       36              -0.4300
+charge       37               0.2800
+charge       38               0.1500
+charge       39               0.2650
+charge       40               0.2650
+charge       41              -0.5000
+charge       42               0.2500
+charge       43               0.2500
+charge       44               0.5000
+charge       45              -0.2500
+charge       46               0.4200
+charge       47              -0.1400
+charge       48               0.2480
+charge       49              -0.0620
+charge       50               0.1390
+charge       51              -0.4590
+charge       52               0.1600
+charge       53              -0.5000
+charge       54              -0.5700
+charge       55               0.5000
+charge       56               0.2850
+charge       57               0.0000
+charge       58               0.0000
+charge       59               0.0000
+charge       60               0.0000
+charge       61               0.0000
+charge       62               0.0000
+charge       63              -0.8340
+charge       64               0.4170
+charge       65               0.0000
+charge       66               0.5200
+charge       67              -1.0400
+charge       68              -0.8220
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+
+
+      ########################################
+      ##                                    ##
+      ##  Biopolymer Atom Type Conversions  ##
+      ##                                    ##
+      ########################################
+
+
+biotype       1    N       "Glycine"                         180
+biotype       2    CA      "Glycine"                         165
+biotype       3    C       "Glycine"                         177
+biotype       4    HN      "Glycine"                         183
+biotype       5    O       "Glycine"                         178
+biotype       6    HA      "Glycine"                          85
+biotype       7    N       "Alanine"                         180
+biotype       8    CA      "Alanine"                         166
+biotype       9    C       "Alanine"                         177
+biotype      10    HN      "Alanine"                         183
+biotype      11    O       "Alanine"                         178
+biotype      12    HA      "Alanine"                          85
+biotype      13    CB      "Alanine"                          80
+biotype      14    HB      "Alanine"                          85
+biotype      15    N       "Valine"                          180
+biotype      16    CA      "Valine"                          166
+biotype      17    C       "Valine"                          177
+biotype      18    HN      "Valine"                          183
+biotype      19    O       "Valine"                          178
+biotype      20    HA      "Valine"                           85
+biotype      21    CB      "Valine"                           82
+biotype      22    HB      "Valine"                           85
+biotype      23    CG1     "Valine"                           80
+biotype      24    HG1     "Valine"                           85
+biotype      25    CG2     "Valine"                           80
+biotype      26    HG2     "Valine"                           85
+biotype      27    N       "Leucine"                         180
+biotype      28    CA      "Leucine"                         166
+biotype      29    C       "Leucine"                         177
+biotype      30    HN      "Leucine"                         183
+biotype      31    O       "Leucine"                         178
+biotype      32    HA      "Leucine"                          85
+biotype      33    CB      "Leucine"                          81
+biotype      34    HB      "Leucine"                          85
+biotype      35    CG      "Leucine"                          82
+biotype      36    HG      "Leucine"                          85
+biotype      37    CD1     "Leucine"                          80
+biotype      38    HD1     "Leucine"                          85
+biotype      39    CD2     "Leucine"                          80
+biotype      40    HD2     "Leucine"                          85
+biotype      41    N       "Isoleucine"                      180
+biotype      42    CA      "Isoleucine"                      166
+biotype      43    C       "Isoleucine"                      177
+biotype      44    HN      "Isoleucine"                      183
+biotype      45    O       "Isoleucine"                      178
+biotype      46    HA      "Isoleucine"                       85
+biotype      47    CB      "Isoleucine"                       82
+biotype      48    HB      "Isoleucine"                       85
+biotype      49    CG1     "Isoleucine"                       80
+biotype      50    HG1     "Isoleucine"                       85
+biotype      51    CG2     "Isoleucine"                       81
+biotype      52    HG2     "Isoleucine"                       85
+biotype      53    CD      "Isoleucine"                       80
+biotype      54    HD      "Isoleucine"                       85
+biotype      55    N       "Serine"                          180
+biotype      56    CA      "Serine"                          166
+biotype      57    C       "Serine"                          177
+biotype      58    HN      "Serine"                          183
+biotype      59    O       "Serine"                          178
+biotype      60    HA      "Serine"                           85
+biotype      61    CB      "Serine"                           99
+biotype      62    HB      "Serine"                           85
+biotype      63    OG      "Serine"                           96
+biotype      64    HG      "Serine"                           97
+biotype      65    N       "Threonine"                       180
+biotype      66    CA      "Threonine"                       166
+biotype      67    C       "Threonine"                       177
+biotype      68    HN      "Threonine"                       183
+biotype      69    O       "Threonine"                       178
+biotype      70    HA      "Threonine"                        85
+biotype      71    CB      "Threonine"                       100
+biotype      72    HB      "Threonine"                        85
+biotype      73    OG1     "Threonine"                        96
+biotype      74    HG1     "Threonine"                        97
+biotype      75    CG2     "Threonine"                        80
+biotype      76    HG2     "Threonine"                        85
+biotype      77    N       "Cysteine (SH)"                   180
+biotype      78    CA      "Cysteine (SH)"                   166
+biotype      79    C       "Cysteine (SH)"                   177
+biotype      80    HN      "Cysteine (SH)"                   183
+biotype      81    O       "Cysteine (SH)"                   178
+biotype      82    HA      "Cysteine (SH)"                    85
+biotype      83    CB      "Cysteine (SH)"                   148
+biotype      84    HB      "Cysteine (SH)"                    85
+biotype      85    SG      "Cysteine (SH)"                   142
+biotype      86    HG      "Cysteine (SH)"                   146
+biotype      87    N       "Cystine (SS)"                    180
+biotype      88    CA      "Cystine (SS)"                    166
+biotype      89    C       "Cystine (SS)"                    177
+biotype      90    HN      "Cystine (SS)"                    183
+biotype      91    O       "Cystine (SS)"                    178
+biotype      92    HA      "Cystine (SS)"                     85
+biotype      93    CB      "Cystine (SS)"                    156
+biotype      94    HB      "Cystine (SS)"                     85
+biotype      95    SG      "Cystine (SS)"                    145
+biotype      96    N       "Cysteine (S-)"                    -1
+biotype      97    CA      "Cysteine (S-)"                    -1
+biotype      98    C       "Cysteine (S-)"                    -1
+biotype      99    HN      "Cysteine (S-)"                    -1
+biotype     100    O       "Cysteine (S-)"                    -1
+biotype     101    HA      "Cysteine (S-)"                    -1
+biotype     102    CB      "Cysteine (S-)"                    -1
+biotype     103    HB      "Cysteine (S-)"                    -1
+biotype     104    SG      "Cysteine (S-)"                    -1
+biotype     105    N       "Proline"                         181
+biotype     106    CA      "Proline"                         188
+biotype     107    C       "Proline"                         177
+biotype     108    O       "Proline"                         178
+biotype     109    HA      "Proline"                          85
+biotype     110    CB      "Proline"                          81
+biotype     111    HB      "Proline"                          85
+biotype     112    CG      "Proline"                          81
+biotype     113    HG      "Proline"                          85
+biotype     114    CD      "Proline"                         187
+biotype     115    HD      "Proline"                          85
+biotype     116    N       "Phenylalanine"                   180
+biotype     117    CA      "Phenylalanine"                   166
+biotype     118    C       "Phenylalanine"                   177
+biotype     119    HN      "Phenylalanine"                   183
+biotype     120    O       "Phenylalanine"                   178
+biotype     121    HA      "Phenylalanine"                    85
+biotype     122    CB      "Phenylalanine"                    94
+biotype     123    HB      "Phenylalanine"                    85
+biotype     124    CG      "Phenylalanine"                    90
+biotype     125    CD      "Phenylalanine"                    90
+biotype     126    HD      "Phenylalanine"                    91
+biotype     127    CE      "Phenylalanine"                    90
+biotype     128    HE      "Phenylalanine"                    91
+biotype     129    CZ      "Phenylalanine"                    90
+biotype     130    HZ      "Phenylalanine"                    91
+biotype     131    N       "Tyrosine"                        180
+biotype     132    CA      "Tyrosine"                        166
+biotype     133    C       "Tyrosine"                        177
+biotype     134    HN      "Tyrosine"                        183
+biotype     135    O       "Tyrosine"                        178
+biotype     136    HA      "Tyrosine"                         85
+biotype     137    CB      "Tyrosine"                         94
+biotype     138    HB      "Tyrosine"                         85
+biotype     139    CG      "Tyrosine"                         90
+biotype     140    CD      "Tyrosine"                         90
+biotype     141    HD      "Tyrosine"                         91
+biotype     142    CE      "Tyrosine"                         90
+biotype     143    HE      "Tyrosine"                         91
+biotype     144    CZ      "Tyrosine"                        108
+biotype     145    OH      "Tyrosine"                        109
+biotype     146    HH      "Tyrosine"                        110
+biotype     147    N       "Tyrosine (O-)"                    -1
+biotype     148    CA      "Tyrosine (O-)"                    -1
+biotype     149    C       "Tyrosine (O-)"                    -1
+biotype     150    HN      "Tyrosine (O-)"                    -1
+biotype     151    O       "Tyrosine (O-)"                    -1
+biotype     152    HA      "Tyrosine (O-)"                    -1
+biotype     153    CB      "Tyrosine (O-)"                    -1
+biotype     154    HB      "Tyrosine (O-)"                    -1
+biotype     155    CG      "Tyrosine (O-)"                    -1
+biotype     156    CD      "Tyrosine (O-)"                    -1
+biotype     157    HD      "Tyrosine (O-)"                    -1
+biotype     158    CE      "Tyrosine (O-)"                    -1
+biotype     159    HE      "Tyrosine (O-)"                    -1
+biotype     160    CZ      "Tyrosine (O-)"                    -1
+biotype     161    OH      "Tyrosine (O-)"                    -1
+biotype     162    N       "Tryptophan"                      180
+biotype     163    CA      "Tryptophan"                      166
+biotype     164    C       "Tryptophan"                      177
+biotype     165    HN      "Tryptophan"                      183
+biotype     166    O       "Tryptophan"                      178
+biotype     167    HA      "Tryptophan"                       85
+biotype     168    CB      "Tryptophan"                       81
+biotype     169    HB      "Tryptophan"                       85
+biotype     170    CG      "Tryptophan"                      441
+biotype     171    CD1     "Tryptophan"                      455
+biotype     172    HD1     "Tryptophan"                       91
+biotype     173    CD2     "Tryptophan"                      442
+biotype     174    NE1     "Tryptophan"                      444
+biotype     175    HE1     "Tryptophan"                      445
+biotype     176    CE2     "Tryptophan"                      443
+biotype     177    CE3     "Tryptophan"                       90
+biotype     178    HE3     "Tryptophan"                       91
+biotype     179    CZ2     "Tryptophan"                       90
+biotype     180    HZ2     "Tryptophan"                       91
+biotype     181    CZ3     "Tryptophan"                       90
+biotype     182    HZ3     "Tryptophan"                       91
+biotype     183    CH2     "Tryptophan"                       90
+biotype     184    HH2     "Tryptophan"                       91
+biotype     185    N       "Histidine (+)"                   180
+biotype     186    CA      "Histidine (+)"                   166
+biotype     187    C       "Histidine (+)"                   177
+biotype     188    HN      "Histidine (+)"                   183
+biotype     189    O       "Histidine (+)"                   178
+biotype     190    HA      "Histidine (+)"                    85
+biotype     191    CB      "Histidine (+)"                   446
+biotype     192    HB      "Histidine (+)"                    85
+biotype     193    CG      "Histidine (+)"                   451
+biotype     194    ND1     "Histidine (+)"                   453
+biotype     195    HD1     "Histidine (+)"                   454
+biotype     196    CD2     "Histidine (+)"                   451
+biotype     197    HD2     "Histidine (+)"                    91
+biotype     198    CE1     "Histidine (+)"                   450
+biotype     199    HE1     "Histidine (+)"                    91
+biotype     200    NE2     "Histidine (+)"                   453
+biotype     201    HE2     "Histidine (+)"                   454
+biotype     202    N       "Histidine (HD)"                  180
+biotype     203    CA      "Histidine (HD)"                  166
+biotype     204    C       "Histidine (HD)"                  177
+biotype     205    HN      "Histidine (HD)"                  183
+biotype     206    O       "Histidine (HD)"                  178
+biotype     207    HA      "Histidine (HD)"                   85
+biotype     208    CB      "Histidine (HD)"                  446
+biotype     209    HB      "Histidine (HD)"                   85
+biotype     210    CG      "Histidine (HD)"                  449
+biotype     211    ND1     "Histidine (HD)"                  444
+biotype     212    HD1     "Histidine (HD)"                  445
+biotype     213    CD2     "Histidine (HD)"                  448
+biotype     214    HD2     "Histidine (HD)"                   91
+biotype     215    CE1     "Histidine (HD)"                  447
+biotype     216    HE1     "Histidine (HD)"                   91
+biotype     217    NE2     "Histidine (HD)"                  452
+biotype     218    N       "Histidine (HE)"                  180
+biotype     219    CA      "Histidine (HE)"                  166
+biotype     220    C       "Histidine (HE)"                  177
+biotype     221    HN      "Histidine (HE)"                  183
+biotype     222    O       "Histidine (HE)"                  178
+biotype     223    HA      "Histidine (HE)"                   85
+biotype     224    CB      "Histidine (HE)"                  446
+biotype     225    HB      "Histidine (HE)"                   85
+biotype     226    CG      "Histidine (HE)"                  448
+biotype     227    ND1     "Histidine (HE)"                  452
+biotype     228    CD2     "Histidine (HE)"                  449
+biotype     229    HD2     "Histidine (HE)"                   91
+biotype     230    CE1     "Histidine (HE)"                  447
+biotype     231    HE1     "Histidine (HE)"                   91
+biotype     232    NE2     "Histidine (HE)"                  444
+biotype     233    HE2     "Histidine (HE)"                  445
+biotype     234    N       "Aspartic Acid"                   180
+biotype     235    CA      "Aspartic Acid"                   166
+biotype     236    C       "Aspartic Acid"                   177
+biotype     237    HN      "Aspartic Acid"                   183
+biotype     238    O       "Aspartic Acid"                   178
+biotype     239    HA      "Aspartic Acid"                    85
+biotype     240    CB      "Aspartic Acid"                   216
+biotype     241    HB      "Aspartic Acid"                    85
+biotype     242    CG      "Aspartic Acid"                   213
+biotype     243    OD      "Aspartic Acid"                   214
+biotype     244    N       "Aspartic Acid (COOH)"             -1
+biotype     245    CA      "Aspartic Acid (COOH)"             -1
+biotype     246    C       "Aspartic Acid (COOH)"             -1
+biotype     247    HN      "Aspartic Acid (COOH)"             -1
+biotype     248    O       "Aspartic Acid (COOH)"             -1
+biotype     249    HA      "Aspartic Acid (COOH)"             -1
+biotype     250    CB      "Aspartic Acid (COOH)"             -1
+biotype     251    HB      "Aspartic Acid (COOH)"             -1
+biotype     252    CG      "Aspartic Acid (COOH)"             -1
+biotype     253    OD1     "Aspartic Acid (COOH)"             -1
+biotype     254    OD2     "Aspartic Acid (COOH)"             -1
+biotype     255    HD2     "Aspartic Acid (COOH)"             -1
+biotype     256    N       "Asparagine"                      180
+biotype     257    CA      "Asparagine"                      166
+biotype     258    C       "Asparagine"                      177
+biotype     259    HN      "Asparagine"                      183
+biotype     260    O       "Asparagine"                      178
+biotype     261    HA      "Asparagine"                       85
+biotype     262    CB      "Asparagine"                       81
+biotype     263    HB      "Asparagine"                       85
+biotype     264    CG      "Asparagine"                      177
+biotype     265    OD1     "Asparagine"                      178
+biotype     266    ND2     "Asparagine"                      179
+biotype     267    HD2     "Asparagine"                      182
+biotype     268    N       "Glutamic Acid"                   180
+biotype     269    CA      "Glutamic Acid"                   166
+biotype     270    C       "Glutamic Acid"                   177
+biotype     271    HN      "Glutamic Acid"                   183
+biotype     272    O       "Glutamic Acid"                   178
+biotype     273    HA      "Glutamic Acid"                    85
+biotype     274    CB      "Glutamic Acid"                    81
+biotype     275    HB      "Glutamic Acid"                    85
+biotype     276    CG      "Glutamic Acid"                   216
+biotype     277    HG      "Glutamic Acid"                    85
+biotype     278    CD      "Glutamic Acid"                   213
+biotype     279    OE      "Glutamic Acid"                   214
+biotype     280    N       "Glutamic Acid (COOH)"             -1
+biotype     281    CA      "Glutamic Acid (COOH)"             -1
+biotype     282    C       "Glutamic Acid (COOH)"             -1
+biotype     283    HN      "Glutamic Acid (COOH)"             -1
+biotype     284    O       "Glutamic Acid (COOH)"             -1
+biotype     285    HA      "Glutamic Acid (COOH)"             -1
+biotype     286    CB      "Glutamic Acid (COOH)"             -1
+biotype     287    HB      "Glutamic Acid (COOH)"             -1
+biotype     288    CG      "Glutamic Acid (COOH)"             -1
+biotype     289    HG      "Glutamic Acid (COOH)"             -1
+biotype     290    CD      "Glutamic Acid (COOH)"             -1
+biotype     291    OE1     "Glutamic Acid (COOH)"             -1
+biotype     292    OE2     "Glutamic Acid (COOH)"             -1
+biotype     293    HE2     "Glutamic Acid (COOH)"             -1
+biotype     294    N       "Glutamine"                       180
+biotype     295    CA      "Glutamine"                       166
+biotype     296    C       "Glutamine"                       177
+biotype     297    HN      "Glutamine"                       183
+biotype     298    O       "Glutamine"                       178
+biotype     299    HA      "Glutamine"                        85
+biotype     300    CB      "Glutamine"                        81
+biotype     301    HB      "Glutamine"                        85
+biotype     302    CG      "Glutamine"                        81
+biotype     303    HG      "Glutamine"                        85
+biotype     304    CD      "Glutamine"                       177
+biotype     305    OE1     "Glutamine"                       178
+biotype     306    NE2     "Glutamine"                       179
+biotype     307    HE2     "Glutamine"                       182
+biotype     308    N       "Methionine"                      180
+biotype     309    CA      "Methionine"                      166
+biotype     310    C       "Methionine"                      177
+biotype     311    HN      "Methionine"                      183
+biotype     312    O       "Methionine"                      178
+biotype     313    HA      "Methionine"                       85
+biotype     314    CB      "Methionine"                       81
+biotype     315    HB      "Methionine"                       85
+biotype     316    CG      "Methionine"                      152
+biotype     317    HG      "Methionine"                       85
+biotype     318    SD      "Methionine"                      144
+biotype     319    CE      "Methionine"                      151
+biotype     320    HE      "Methionine"                       85
+biotype     321    N       "Lysine"                          180
+biotype     322    CA      "Lysine"                          166
+biotype     323    C       "Lysine"                          177
+biotype     324    HN      "Lysine"                          183
+biotype     325    O       "Lysine"                          178
+biotype     326    HA      "Lysine"                           85
+biotype     327    CB      "Lysine"                           81
+biotype     328    HB      "Lysine"                           85
+biotype     329    CG      "Lysine"                           81
+biotype     330    HG      "Lysine"                           85
+biotype     331    CD      "Lysine"                           81
+biotype     332    HD      "Lysine"                           85
+biotype     333    CE      "Lysine"                          235
+biotype     334    HE      "Lysine"                           85
+biotype     335    NZ      "Lysine"                          230
+biotype     336    HZ      "Lysine"                          233
+biotype     337    N       "Lysine (NH2)"                     -1
+biotype     338    CA      "Lysine (NH2)"                     -1
+biotype     339    C       "Lysine (NH2)"                     -1
+biotype     340    HN      "Lysine (NH2)"                     -1
+biotype     341    O       "Lysine (NH2)"                     -1
+biotype     342    HA      "Lysine (NH2)"                     -1
+biotype     343    CB      "Lysine (NH2)"                     -1
+biotype     344    HB      "Lysine (NH2)"                     -1
+biotype     345    CG      "Lysine (NH2)"                     -1
+biotype     346    HG      "Lysine (NH2)"                     -1
+biotype     347    CD      "Lysine (NH2)"                     -1
+biotype     348    HD      "Lysine (NH2)"                     -1
+biotype     349    CE      "Lysine (NH2)"                     -1
+biotype     350    HE      "Lysine (NH2)"                     -1
+biotype     351    NZ      "Lysine (NH2)"                     -1
+biotype     352    HZ      "Lysine (NH2)"                     -1
+biotype     353    N       "Arginine"                        180
+biotype     354    CA      "Arginine"                        166
+biotype     355    C       "Arginine"                        177
+biotype     356    HN      "Arginine"                        183
+biotype     357    O       "Arginine"                        178
+biotype     358    HA      "Arginine"                         85
+biotype     359    CB      "Arginine"                         81
+biotype     360    HB      "Arginine"                         85
+biotype     361    CG      "Arginine"                        251
+biotype     362    HG      "Arginine"                         85
+biotype     363    CD      "Arginine"                        250
+biotype     364    HD      "Arginine"                         85
+biotype     365    NE      "Arginine"                        246
+biotype     366    HE      "Arginine"                        247
+biotype     367    CZ      "Arginine"                        245
+biotype     368    NH      "Arginine"                        243
+biotype     369    HH      "Arginine"                        244
+biotype     370    N       "Ornithine"                       180
+biotype     371    CA      "Ornithine"                       166
+biotype     372    C       "Ornithine"                       177
+biotype     373    HN      "Ornithine"                       183
+biotype     374    O       "Ornithine"                       178
+biotype     375    HA      "Ornithine"                        85
+biotype     376    CB      "Ornithine"                        81
+biotype     377    HB      "Ornithine"                        85
+biotype     378    CG      "Ornithine"                        81
+biotype     379    HG      "Ornithine"                        85
+biotype     380    CD      "Ornithine"                       235
+biotype     381    HD      "Ornithine"                        85
+biotype     382    NE      "Ornithine"                       230
+biotype     383    HE      "Ornithine"                       233
+biotype     384    N       "MethylAlanine (AIB)"             180
+biotype     385    CA      "MethylAlanine (AIB)"             167
+biotype     386    C       "MethylAlanine (AIB)"             177
+biotype     387    HN      "MethylAlanine (AIB)"             183
+biotype     388    O       "MethylAlanine (AIB)"             178
+biotype     389    CB      "MethylAlanine (AIB)"              80
+biotype     390    HB      "MethylAlanine (AIB)"              85
+biotype     391    N       "Pyroglutamic Acid"               180
+biotype     392    CA      "Pyroglutamic Acid"               166
+biotype     393    C       "Pyroglutamic Acid"               177
+biotype     394    HN      "Pyroglutamic Acid"               183
+biotype     395    O       "Pyroglutamic Acid"               178
+biotype     396    HA      "Pyroglutamic Acid"                85
+biotype     397    CB      "Pyroglutamic Acid"                81
+biotype     398    HB      "Pyroglutamic Acid"                85
+biotype     399    CG      "Pyroglutamic Acid"               216
+biotype     400    HG      "Pyroglutamic Acid"                85
+biotype     401    CD      "Pyroglutamic Acid"               177
+biotype     402    OE      "Pyroglutamic Acid"               178
+biotype     403    N       "N-Terminal GLY"                  230
+biotype     404    CA      "N-Terminal GLY"                  235
+biotype     405    C       "N-Terminal GLY"                  177
+biotype     406    HN      "N-Terminal GLY"                  233
+biotype     407    O       "N-Terminal GLY"                  178
+biotype     408    HA      "N-Terminal GLY"                   85
+biotype     409    N       "N-Terminal ALA"                  230
+biotype     410    CA      "N-Terminal ALA"                  236
+biotype     411    C       "N-Terminal ALA"                  177
+biotype     412    HN      "N-Terminal ALA"                  233
+biotype     413    O       "N-Terminal ALA"                  178
+biotype     414    HA      "N-Terminal ALA"                   85
+biotype     415    N       "N-Terminal VAL"                  230
+biotype     416    CA      "N-Terminal VAL"                  236
+biotype     417    C       "N-Terminal VAL"                  177
+biotype     418    HN      "N-Terminal VAL"                  233
+biotype     419    O       "N-Terminal VAL"                  178
+biotype     420    HA      "N-Terminal VAL"                   85
+biotype     421    N       "N-Terminal LEU"                  230
+biotype     422    CA      "N-Terminal LEU"                  236
+biotype     423    C       "N-Terminal LEU"                  177
+biotype     424    HN      "N-Terminal LEU"                  233
+biotype     425    O       "N-Terminal LEU"                  178
+biotype     426    HA      "N-Terminal LEU"                   85
+biotype     427    N       "N-Terminal ILE"                  230
+biotype     428    CA      "N-Terminal ILE"                  236
+biotype     429    C       "N-Terminal ILE"                  177
+biotype     430    HN      "N-Terminal ILE"                  233
+biotype     431    O       "N-Terminal ILE"                  178
+biotype     432    HA      "N-Terminal ILE"                   85
+biotype     433    N       "N-Terminal SER"                  230
+biotype     434    CA      "N-Terminal SER"                  236
+biotype     435    C       "N-Terminal SER"                  177
+biotype     436    HN      "N-Terminal SER"                  233
+biotype     437    O       "N-Terminal SER"                  178
+biotype     438    HA      "N-Terminal SER"                   85
+biotype     439    N       "N-Terminal THR"                  230
+biotype     440    CA      "N-Terminal THR"                  236
+biotype     441    C       "N-Terminal THR"                  177
+biotype     442    HN      "N-Terminal THR"                  233
+biotype     443    O       "N-Terminal THR"                  178
+biotype     444    HA      "N-Terminal THR"                   85
+biotype     445    N       "N-Terminal CYS (SH)"             230
+biotype     446    CA      "N-Terminal CYS (SH)"             236
+biotype     447    C       "N-Terminal CYS (SH)"             177
+biotype     448    HN      "N-Terminal CYS (SH)"             233
+biotype     449    O       "N-Terminal CYS (SH)"             178
+biotype     450    HA      "N-Terminal CYS (SH)"              85
+biotype     451    N       "N-Terminal CYX (SS)"             230
+biotype     452    CA      "N-Terminal CYX (SS)"             236
+biotype     453    C       "N-Terminal CYX (SS)"             177
+biotype     454    HN      "N-Terminal CYX (SS)"             233
+biotype     455    O       "N-Terminal CYX (SS)"             178
+biotype     456    HA      "N-Terminal CYX (SS)"              85
+biotype     457    N       "N-Terminal CYD (S-)"              -1
+biotype     458    CA      "N-Terminal CYD (S-)"              -1
+biotype     459    C       "N-Terminal CYD (S-)"              -1
+biotype     460    HN      "N-Terminal CYD (S-)"              -1
+biotype     461    O       "N-Terminal CYD (S-)"              -1
+biotype     462    HA      "N-Terminal CYD (S-)"              -1
+biotype     463    N       "N-Terminal PRO"                  252
+biotype     464    CA      "N-Terminal PRO"                  238
+biotype     465    C       "N-Terminal PRO"                  177
+biotype     466    HN      "N-Terminal PRO"                  253
+biotype     467    O       "N-Terminal PRO"                  178
+biotype     468    HA      "N-Terminal PRO"                   85
+biotype     469    CD      "N-Terminal PRO"                  239
+biotype     470    HD      "N-Terminal PRO"                   85
+biotype     471    N       "N-Terminal PHE"                  230
+biotype     472    CA      "N-Terminal PHE"                  236
+biotype     473    C       "N-Terminal PHE"                  177
+biotype     474    HN      "N-Terminal PHE"                  233
+biotype     475    O       "N-Terminal PHE"                  178
+biotype     476    HA      "N-Terminal PHE"                   85
+biotype     477    N       "N-Terminal TYR"                  230
+biotype     478    CA      "N-Terminal TYR"                  236
+biotype     479    C       "N-Terminal TYR"                  177
+biotype     480    HN      "N-Terminal TYR"                  233
+biotype     481    O       "N-Terminal TYR"                  178
+biotype     482    HA      "N-Terminal TYR"                   85
+biotype     483    N       "N-Terminal TYD (O-)"              -1
+biotype     484    CA      "N-Terminal TYD (O-)"              -1
+biotype     485    C       "N-Terminal TYD (O-)"              -1
+biotype     486    HN      "N-Terminal TYD (O-)"              -1
+biotype     487    O       "N-Terminal TYD (O-)"              -1
+biotype     488    HA      "N-Terminal TYD (O-)"              -1
+biotype     489    N       "N-Terminal TRP"                  230
+biotype     490    CA      "N-Terminal TRP"                  236
+biotype     491    C       "N-Terminal TRP"                  177
+biotype     492    HN      "N-Terminal TRP"                  233
+biotype     493    O       "N-Terminal TRP"                  178
+biotype     494    HA      "N-Terminal TRP"                   85
+biotype     495    N       "N-Terminal HIS (+)"              230
+biotype     496    CA      "N-Terminal HIS (+)"              236
+biotype     497    C       "N-Terminal HIS (+)"              177
+biotype     498    HN      "N-Terminal HIS (+)"              233
+biotype     499    O       "N-Terminal HIS (+)"              178
+biotype     500    HA      "N-Terminal HIS (+)"               85
+biotype     501    N       "N-Terminal HIS (HD)"             230
+biotype     502    CA      "N-Terminal HIS (HD)"             236
+biotype     503    C       "N-Terminal HIS (HD)"             177
+biotype     504    HN      "N-Terminal HIS (HD)"             233
+biotype     505    O       "N-Terminal HIS (HD)"             178
+biotype     506    HA      "N-Terminal HIS (HD)"              85
+biotype     507    N       "N-Terminal HIS (HE)"             230
+biotype     508    CA      "N-Terminal HIS (HE)"             236
+biotype     509    C       "N-Terminal HIS (HE)"             177
+biotype     510    HN      "N-Terminal HIS (HE)"             233
+biotype     511    O       "N-Terminal HIS (HE)"             178
+biotype     512    HA      "N-Terminal HIS (HE)"              85
+biotype     513    N       "N-Terminal ASP"                  230
+biotype     514    CA      "N-Terminal ASP"                  236
+biotype     515    C       "N-Terminal ASP"                  177
+biotype     516    HN      "N-Terminal ASP"                  233
+biotype     517    O       "N-Terminal ASP"                  178
+biotype     518    HA      "N-Terminal ASP"                   85
+biotype     519    N       "N-Terminal ASH (COOH)"            -1
+biotype     520    CA      "N-Terminal ASH (COOH)"            -1
+biotype     521    C       "N-Terminal ASH (COOH)"            -1
+biotype     522    HN      "N-Terminal ASH (COOH)"            -1
+biotype     523    O       "N-Terminal ASH (COOH)"            -1
+biotype     524    HA      "N-Terminal ASH (COOH)"            -1
+biotype     525    N       "N-Terminal ASN"                  230
+biotype     526    CA      "N-Terminal ASN"                  236
+biotype     527    C       "N-Terminal ASN"                  177
+biotype     528    HN      "N-Terminal ASN"                  233
+biotype     529    O       "N-Terminal ASN"                  178
+biotype     530    HA      "N-Terminal ASN"                   85
+biotype     531    N       "N-Terminal GLU"                  230
+biotype     532    CA      "N-Terminal GLU"                  236
+biotype     533    C       "N-Terminal GLU"                  177
+biotype     534    HN      "N-Terminal GLU"                  233
+biotype     535    O       "N-Terminal GLU"                  178
+biotype     536    HA      "N-Terminal GLU"                   85
+biotype     537    N       "N-Terminal GLH (COOH)"            -1
+biotype     538    CA      "N-Terminal GLH (COOH)"            -1
+biotype     539    C       "N-Terminal GLH (COOH)"            -1
+biotype     540    HN      "N-Terminal GLH (COOH)"            -1
+biotype     541    O       "N-Terminal GLH (COOH)"            -1
+biotype     542    HA      "N-Terminal GLH (COOH)"            -1
+biotype     543    N       "N-Terminal GLN"                  230
+biotype     544    CA      "N-Terminal GLN"                  236
+biotype     545    C       "N-Terminal GLN"                  177
+biotype     546    HN      "N-Terminal GLN"                  233
+biotype     547    O       "N-Terminal GLN"                  178
+biotype     548    HA      "N-Terminal GLN"                   85
+biotype     549    N       "N-Terminal MET"                  230
+biotype     550    CA      "N-Terminal MET"                  236
+biotype     551    C       "N-Terminal MET"                  177
+biotype     552    HN      "N-Terminal MET"                  233
+biotype     553    O       "N-Terminal MET"                  178
+biotype     554    HA      "N-Terminal MET"                   85
+biotype     555    N       "N-Terminal LYS"                  230
+biotype     556    CA      "N-Terminal LYS"                  236
+biotype     557    C       "N-Terminal LYS"                  177
+biotype     558    HN      "N-Terminal LYS"                  233
+biotype     559    O       "N-Terminal LYS"                  178
+biotype     560    HA      "N-Terminal LYS"                   85
+biotype     561    N       "N-Terminal LYD (NH2)"             -1
+biotype     562    CA      "N-Terminal LYD (NH2)"             -1
+biotype     563    C       "N-Terminal LYD (NH2)"             -1
+biotype     564    HN      "N-Terminal LYD (NH2)"             -1
+biotype     565    O       "N-Terminal LYD (NH2)"             -1
+biotype     566    HA      "N-Terminal LYD (NH2)"             -1
+biotype     567    N       "N-Terminal ARG"                  230
+biotype     568    CA      "N-Terminal ARG"                  236
+biotype     569    C       "N-Terminal ARG"                  177
+biotype     570    HN      "N-Terminal ARG"                  233
+biotype     571    O       "N-Terminal ARG"                  178
+biotype     572    HA      "N-Terminal ARG"                   85
+biotype     573    N       "N-Terminal ORN"                  230
+biotype     574    CA      "N-Terminal ORN"                  236
+biotype     575    C       "N-Terminal ORN"                  177
+biotype     576    HN      "N-Terminal ORN"                  233
+biotype     577    O       "N-Terminal ORN"                  178
+biotype     578    HA      "N-Terminal ORN"                   85
+biotype     579    N       "N-Terminal AIB"                  230
+biotype     580    CA      "N-Terminal AIB"                  237
+biotype     581    C       "N-Terminal AIB"                  177
+biotype     582    HN      "N-Terminal AIB"                  233
+biotype     583    O       "N-Terminal AIB"                  178
+biotype     584    N       "C-Terminal GLY"                  180
+biotype     585    CA      "C-Terminal GLY"                  226
+biotype     586    C       "C-Terminal GLY"                  213
+biotype     587    HN      "C-Terminal GLY"                  183
+biotype     588    OXT     "C-Terminal GLY"                  214
+biotype     589    HA      "C-Terminal GLY"                   85
+biotype     590    N       "C-Terminal ALA"                  180
+biotype     591    CA      "C-Terminal ALA"                  225
+biotype     592    C       "C-Terminal ALA"                  213
+biotype     593    HN      "C-Terminal ALA"                  183
+biotype     594    OXT     "C-Terminal ALA"                  214
+biotype     595    HA      "C-Terminal ALA"                   85
+biotype     596    N       "C-Terminal VAL"                  180
+biotype     597    CA      "C-Terminal VAL"                  225
+biotype     598    C       "C-Terminal VAL"                  213
+biotype     599    HN      "C-Terminal VAL"                  183
+biotype     600    OXT     "C-Terminal VAL"                  214
+biotype     601    HA      "C-Terminal VAL"                   85
+biotype     602    N       "C-Terminal LEU"                  180
+biotype     603    CA      "C-Terminal LEU"                  225
+biotype     604    C       "C-Terminal LEU"                  213
+biotype     605    HN      "C-Terminal LEU"                  183
+biotype     606    OXT     "C-Terminal LEU"                  214
+biotype     607    HA      "C-Terminal LEU"                   85
+biotype     608    N       "C-Terminal ILE"                  180
+biotype     609    CA      "C-Terminal ILE"                  225
+biotype     610    C       "C-Terminal ILE"                  213
+biotype     611    HN      "C-Terminal ILE"                  183
+biotype     612    OXT     "C-Terminal ILE"                  214
+biotype     613    HA      "C-Terminal ILE"                   85
+biotype     614    N       "C-Terminal SER"                  180
+biotype     615    CA      "C-Terminal SER"                  225
+biotype     616    C       "C-Terminal SER"                  213
+biotype     617    HN      "C-Terminal SER"                  183
+biotype     618    OXT     "C-Terminal SER"                  214
+biotype     619    HA      "C-Terminal SER"                   85
+biotype     620    N       "C-Terminal THR"                  180
+biotype     621    CA      "C-Terminal THR"                  225
+biotype     622    C       "C-Terminal THR"                  213
+biotype     623    HN      "C-Terminal THR"                  183
+biotype     624    OXT     "C-Terminal THR"                  214
+biotype     625    HA      "C-Terminal THR"                   85
+biotype     626    N       "C-Terminal CYS (SH)"             180
+biotype     627    CA      "C-Terminal CYS (SH)"             225
+biotype     628    C       "C-Terminal CYS (SH)"             213
+biotype     629    HN      "C-Terminal CYS (SH)"             183
+biotype     630    OXT     "C-Terminal CYS (SH)"             214
+biotype     631    HA      "C-Terminal CYS (SH)"              85
+biotype     632    N       "C-Terminal CYX (SS)"             180
+biotype     633    CA      "C-Terminal CYX (SS)"             225
+biotype     634    C       "C-Terminal CYX (SS)"             213
+biotype     635    HN      "C-Terminal CYX (SS)"             183
+biotype     636    OXT     "C-Terminal CYX (SS)"             214
+biotype     637    HA      "C-Terminal CYX (SS)"              85
+biotype     638    N       "C-Terminal CYD (S-)"              -1
+biotype     639    CA      "C-Terminal CYD (S-)"              -1
+biotype     640    C       "C-Terminal CYD (S-)"              -1
+biotype     641    HN      "C-Terminal CYD (S-)"              -1
+biotype     642    OXT     "C-Terminal CYD (S-)"              -1
+biotype     643    HA      "C-Terminal CYD (S-)"              -1
+biotype     644    N       "C-Terminal PRO"                  181
+biotype     645    CA      "C-Terminal PRO"                  228
+biotype     646    C       "C-Terminal PRO"                  213
+biotype     647    OXT     "C-Terminal PRO"                  214
+biotype     648    HA      "C-Terminal PRO"                   85
+biotype     649    N       "C-Terminal PHE"                  180
+biotype     650    CA      "C-Terminal PHE"                  225
+biotype     651    C       "C-Terminal PHE"                  213
+biotype     652    HN      "C-Terminal PHE"                  183
+biotype     653    OXT     "C-Terminal PHE"                  214
+biotype     654    HA      "C-Terminal PHE"                   85
+biotype     655    N       "C-Terminal TYR"                  180
+biotype     656    CA      "C-Terminal TYR"                  225
+biotype     657    C       "C-Terminal TYR"                  213
+biotype     658    HN      "C-Terminal TYR"                  183
+biotype     659    OXT     "C-Terminal TYR"                  214
+biotype     660    HA      "C-Terminal TYR"                   85
+biotype     661    N       "C-Terminal TYD (O-)"              -1
+biotype     662    CA      "C-Terminal TYD (O-)"              -1
+biotype     663    C       "C-Terminal TYD (O-)"              -1
+biotype     664    HN      "C-Terminal TYD (O-)"              -1
+biotype     665    OXT     "C-Terminal TYD (O-)"              -1
+biotype     666    HA      "C-Terminal TYD (O-)"              -1
+biotype     667    N       "C-Terminal TRP"                  180
+biotype     668    CA      "C-Terminal TRP"                  225
+biotype     669    C       "C-Terminal TRP"                  213
+biotype     670    HN      "C-Terminal TRP"                  183
+biotype     671    OXT     "C-Terminal TRP"                  214
+biotype     672    HA      "C-Terminal TRP"                   85
+biotype     673    N       "C-Terminal HIS (+)"              180
+biotype     674    CA      "C-Terminal HIS (+)"              225
+biotype     675    C       "C-Terminal HIS (+)"              213
+biotype     676    HN      "C-Terminal HIS (+)"              183
+biotype     677    OXT     "C-Terminal HIS (+)"              214
+biotype     678    HA      "C-Terminal HIS (+)"               85
+biotype     679    N       "C-Terminal HIS (HD)"             180
+biotype     680    CA      "C-Terminal HIS (HD)"             225
+biotype     681    C       "C-Terminal HIS (HD)"             213
+biotype     682    HN      "C-Terminal HIS (HD)"             183
+biotype     683    OXT     "C-Terminal HIS (HD)"             214
+biotype     684    HA      "C-Terminal HIS (HD)"              85
+biotype     685    N       "C-Terminal HIS (HE)"             180
+biotype     686    CA      "C-Terminal HIS (HE)"             225
+biotype     687    C       "C-Terminal HIS (HE)"             213
+biotype     688    HN      "C-Terminal HIS (HE)"             183
+biotype     689    OXT     "C-Terminal HIS (HE)"             214
+biotype     690    HA      "C-Terminal HIS (HE)"              85
+biotype     691    N       "C-Terminal ASP"                  180
+biotype     692    CA      "C-Terminal ASP"                  225
+biotype     693    C       "C-Terminal ASP"                  213
+biotype     694    HN      "C-Terminal ASP"                  183
+biotype     695    OXT     "C-Terminal ASP"                  214
+biotype     696    HA      "C-Terminal ASP"                   85
+biotype     697    N       "C-Terminal ASH (COOH)"            -1
+biotype     698    CA      "C-Terminal ASH (COOH)"            -1
+biotype     699    C       "C-Terminal ASH (COOH)"            -1
+biotype     700    HN      "C-Terminal ASH (COOH)"            -1
+biotype     701    OXT     "C-Terminal ASH (COOH)"            -1
+biotype     702    HA      "C-Terminal ASH (COOH)"            -1
+biotype     703    N       "C-Terminal ASN"                  180
+biotype     704    CA      "C-Terminal ASN"                  225
+biotype     705    C       "C-Terminal ASN"                  213
+biotype     706    HN      "C-Terminal ASN"                  183
+biotype     707    OXT     "C-Terminal ASN"                  214
+biotype     708    HA      "C-Terminal ASN"                   85
+biotype     709    N       "C-Terminal GLU"                  180
+biotype     710    CA      "C-Terminal GLU"                  225
+biotype     711    C       "C-Terminal GLU"                  213
+biotype     712    HN      "C-Terminal GLU"                  183
+biotype     713    OXT     "C-Terminal GLU"                  214
+biotype     714    HA      "C-Terminal GLU"                   85
+biotype     715    N       "C-Terminal GLH (COOH)"            -1
+biotype     716    CA      "C-Terminal GLH (COOH)"            -1
+biotype     717    C       "C-Terminal GLH (COOH)"            -1
+biotype     718    HN      "C-Terminal GLH (COOH)"            -1
+biotype     719    OXT     "C-Terminal GLH (COOH)"            -1
+biotype     720    HA      "C-Terminal GLH (COOH)"            -1
+biotype     721    N       "C-Terminal GLN"                  180
+biotype     722    CA      "C-Terminal GLN"                  225
+biotype     723    C       "C-Terminal GLN"                  213
+biotype     724    HN      "C-Terminal GLN"                  183
+biotype     725    OXT     "C-Terminal GLN"                  214
+biotype     726    HA      "C-Terminal GLN"                   85
+biotype     727    N       "C-Terminal MET"                  180
+biotype     728    CA      "C-Terminal MET"                  225
+biotype     729    C       "C-Terminal MET"                  213
+biotype     730    HN      "C-Terminal MET"                  183
+biotype     731    OXT     "C-Terminal MET"                  214
+biotype     732    HA      "C-Terminal MET"                   85
+biotype     733    N       "C-Terminal LYS"                  180
+biotype     734    CA      "C-Terminal LYS"                  225
+biotype     735    C       "C-Terminal LYS"                  213
+biotype     736    HN      "C-Terminal LYS"                  183
+biotype     737    OXT     "C-Terminal LYS"                  214
+biotype     738    HA      "C-Terminal LYS"                   85
+biotype     739    N       "C-Terminal LYD (NH2)"             -1
+biotype     740    CA      "C-Terminal LYD (NH2)"             -1
+biotype     741    C       "C-Terminal LYD (NH2)"             -1
+biotype     742    HN      "C-Terminal LYD (NH2)"             -1
+biotype     743    OXT     "C-Terminal LYD (NH2)"             -1
+biotype     744    HA      "C-Terminal LYD (NH2)"             -1
+biotype     745    N       "C-Terminal ARG"                  180
+biotype     746    CA      "C-Terminal ARG"                  225
+biotype     747    C       "C-Terminal ARG"                  213
+biotype     748    HN      "C-Terminal ARG"                  183
+biotype     749    OXT     "C-Terminal ARG"                  214
+biotype     750    HA      "C-Terminal ARG"                   85
+biotype     751    N       "C-Terminal ORN"                  180
+biotype     752    CA      "C-Terminal ORN"                  225
+biotype     753    C       "C-Terminal ORN"                  213
+biotype     754    HN      "C-Terminal ORN"                  183
+biotype     755    OXT     "C-Terminal ORN"                  214
+biotype     756    HA      "C-Terminal ORN"                   85
+biotype     757    N       "C-Terminal AIB"                  180
+biotype     758    CA      "C-Terminal AIB"                  227
+biotype     759    C       "C-Terminal AIB"                  213
+biotype     760    HN      "C-Terminal AIB"                  183
+biotype     761    OXT     "C-Terminal AIB"                  214
+biotype     762    N       "Deprotonated N-Terminus"          -1
+biotype     763    H       "Deprotonated N-Terminus"          -1
+biotype     764    C       "Formyl N-Terminus"               177
+biotype     765    H       "Formyl N-Terminus"               221
+biotype     766    O       "Formyl N-Terminus"               178
+biotype     767    CH3     "Acetyl N-Terminus"                80
+biotype     768    H       "Acetyl N-Terminus"                85
+biotype     769    C       "Acetyl N-Terminus"               177
+biotype     770    O       "Acetyl N-Terminus"               178
+biotype     771    C       "Protonated C-Terminus"            -1
+biotype     772    O       "Protonated C-Terminus"            -1
+biotype     773    OH      "Protonated C-Terminus"            -1
+biotype     774    HO      "Protonated C-Terminus"            -1
+biotype     775    N       "Amide C-Terminus"                179
+biotype     776    HN      "Amide C-Terminus"                182
+biotype     777    N       "N-MeAmide C-Terminus"            180
+biotype     778    HN      "N-MeAmide C-Terminus"            183
+biotype     779    CH3     "N-MeAmide C-Terminus"            184
+biotype     780    H       "N-MeAmide C-Terminus"             85
+biotype    2001    O       "Water"                            63
+biotype    2002    H       "Water"                            64
+biotype    2003    NA      "Sodium Ion"                       -1
+biotype    2004    K       "Potassium Ion"                    -1
+biotype    2005    MG      "Magnesium Ion"                    -1
+biotype    2006    CA      "Calcium Ion"                      -1
+biotype    2007    CL      "Chloride Ion"                     -1
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/system.lt
new file mode 100644
index 0000000000..7c846cd937
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/system.lt
@@ -0,0 +1,15 @@
+import "methane.lt"  # <- defines the "Methane" molecule type (uses OPLSAA)
+
+# Periodic boundary conditions:
+write_once("Data Boundary") {
+   0.0  103.5  xlo xhi
+   0.0  103.5  ylo yhi
+   0.0  103.5  zlo zhi
+}
+
+# Now add methane molecules:
+
+methanes = new Methane [10].move(0, 0, 10.35)
+                       [10].move(0, 10.35, 0)
+                       [10].move(10.35, 0, 0)
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/run.in.npt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/run.in.npt
new file mode 100644
index 0000000000..208d4b681f
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/run.in.npt
@@ -0,0 +1,51 @@
+# PREREQUISITES:
+#
+#     You must use moltemplate.sh to create 3 files:
+#        system.data  system.in.init  system.in.settings
+#      (Follow the instructions in README_setup.sh, 
+#       or run the file as a script using ./README_setup.sh)
+#
+# ------------------------------- Initialization Section --------------------
+
+include         "system.in.init"
+
+# ------------------------------- Atom Definition Section -------------------
+
+read_data       "system.data"
+
+# ------------------------------- Settings Section --------------------------
+
+include         "system.in.settings"
+include         "system.in.charges"
+
+
+# ------------------------------- Run Section -------------------------------
+
+
+# -- minimization protocol --
+
+# Note: The minimization step is not necessary in this example.  However
+#       in general, it's always a good idea to minimize the system beforehand.
+#       (The "fShakeSPCE" fix was defined in system.in.settings. 
+#        It is incompatible with "minimize", so we disable it first.)
+#unfix         fShakeSPCE
+thermo        500
+minimize 1.0e-4 1.0e-6 100000 400000
+
+# Now read "system.in.settings" in order to enable fShakeSPCE again:
+#include       system.in.settings
+
+# Optional: write the coordinates after minimization
+write_data   system_after_min.data
+
+
+# -- simulation protocol --
+
+
+timestep        1.0
+dump            1 all custom 2500 traj_npt.lammpstrj id mol type x y z ix iy iz
+fix             fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
+
+run             500000
+
+write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/run.in.nvt
new file mode 100644
index 0000000000..a4f382118f
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/run.in.nvt
@@ -0,0 +1,42 @@
+# PREREQUISITES:
+#
+#   1) You must use moltemplate.sh to create 3 files:
+#        system.data  system.in.init  system.in.settings
+#      (Follow the instructions in README_setup.sh, 
+#       or run the file as a script using ./README_setup.sh)
+#   2) You must equilibrate the system beforehand using "run.in.npt".
+#      This will create the file "system_after_npt.data" which this file reads.
+#      (Note: I have not verified that this equilibration protocol works well.)
+
+# ------------------------------- Initialization Section --------------------
+
+include         "system.in.init"
+
+# ------------------------------- Atom Definition Section -------------------
+
+# Read the coordinates generated by an earlier NPT simulation
+
+read_data       "system_after_npt.data"
+
+# (The "write_restart" and "reagd_restart" commands were buggy in 2012, 
+#  but they should work also.  I prefer "write_data" and "read_data".)
+
+# ------------------------------- Settings Section --------------------------
+
+include         "system.in.settings"
+include         "system.in.charges"
+
+# ------------------------------- Run Section -------------------------------
+
+# -- simulation protocol --
+
+
+timestep        1.0
+dump            1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz
+fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
+thermo          500
+#thermo_modify  flush yes
+
+run		50000
+
+write_restart   system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/README.TXT
new file mode 100644
index 0000000000..d323e7c71c
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/README.TXT
@@ -0,0 +1,33 @@
+This example contains a mixture of water(SPCE) and methane.
+The methane molecules use OPLSAA force-field, but the water molecules do not.
+
+---- Details ----
+
+The methane molecules in this example use the OPLSAA force-field.  This means
+that when we define "Methane", we only specify the atom names, bond list, 
+and coordinates.  We then use oplsaa_moltemplate.py and moltemplate.sh to load
+the OPLSAA force-field parameters (and atom charges) for the Methane molecule
+from an external file ("oplsaa.lt".  Read the "oplsaa_lt_generator/README.TXT"
+file for details.)  Consequently, the "moltemplate_files/methane.lt" file 
+contains these lines which refer to OPLSAA:
+
+import "oplsaa.lt"
+Methane inherits OPLSAA { ...
+
+However the "SPCE" (water) molecules does NOT use a database to look up the
+force-field parameters for this tiny molecule.
+Instead, the "moltemplate_files/spce.lt" file declares all of the angle
+interactions, atom properties and force-field parameters for water explicitly.
+(Consequently, it makes no mention of "oplsaa.lt" or "OPLSAA".)
+
+
+-------- Instructions: ---------
+
+More detailed instructions on how to build LAMMPS input files and 
+run a short simulation are provided in other README files.
+
+step 1)
+README_setup.sh
+
+step 2)
+README_run.sh
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/README_run.sh b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/README_run.sh
new file mode 100755
index 0000000000..8b01ab92d7
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/README_run.sh
@@ -0,0 +1,39 @@
+# --- Running LAMMPS ---
+# -------- REQUIREMENTS: ---------
+# 1) This example requires building LAMMPS with the "USER-MISC" package.
+#    (because it makes use of "gaff.lt" which uses dihedral_style fourier)
+#    To do this, type "make yes-user-misc" before compiling LAMMPS.
+#   http://lammps.sandia.gov/doc/Section_start.html#start_3
+# -------- PREREQUISITES: --------
+# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
+# input scripts which link to the input scripts and data files
+# you hopefully have created earlier with moltemplate.sh:
+#   system.in.init, system.in.settings, system.data
+# If not, carry out the instructions in "README_setup.sh".
+#
+#  -- Instructions: --
+# If "lmp_linux" is the name of the command you use to invoke lammps,
+# then you would run lammps on these files this way:
+
+
+lmp_linux -i run.in.npt  # minimization and simulation at constant pressure
+lmp_linux -i run.in.nvt  # minimization and simulation at constant volume
+
+#(Note: The constant volume simulation lacks pressure equilibration. These are
+#       completely separate simulations. The results of the constant pressure
+#       simulation might be ignored when beginning the simulation at constant 
+#       volume.  (This is because restart files in LAMMPS don't always work,
+#       and I was spending a lot of time trying to convince people it was a
+#       LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
+#       Read the "run.in.nvt" file to find out how to use the "read_restart"
+#       command to load the results of the pressure-equilibration simulation,
+#       before beginning a constant-volume run.
+
+
+
+
+
+# If you have compiled the MPI version of lammps, you can run lammps in parallel
+#mpirun -np 4 lmp_linux -i run.in.npt
+#mpirun -np 4 lmp_linux -i run.in.nvt
+# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/README_setup.sh
new file mode 100755
index 0000000000..d80df900ef
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/README_setup.sh
@@ -0,0 +1,36 @@
+# -------- REQUIREMENTS: ---------
+#  You must define your MOLTEMPLATE_PATH environment variable
+#  and set it to the "common" subdirectory of your moltemplate distribution.
+#  (See the "Installation" section in the moltemplate manual.)
+
+
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+  # Create the "oplsaa.lt" file which moltemplate will need
+
+  cd oplsaa_lt_generator/
+  ./oplsaa_moltemplate.py  oplsaa_subset.prm
+  mv -f oplsaa.lt ..
+  cd ..
+
+  # run moltemplate
+
+  moltemplate.sh system.lt
+
+  # This will generate various files with names ending in *.in* and *.data. 
+  # Move them to the directory where you plan to run LAMMPS (in this case "../")
+  mv -f system.data system.in* ../
+
+  # Optional:
+  # The "./output_ttree/" directory is full of temporary files generated by 
+  # moltemplate.  They can be useful for debugging, but are usually thrown away.
+  rm -rf output_ttree/
+
+  # Optional:
+  # Delete the "oplsaa.lt" file:
+  rm -f oplsaa.lt
+
+
+
+cd ../
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/README_visualize.txt
new file mode 100644
index 0000000000..019afc1444
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/README_visualize.txt
@@ -0,0 +1,87 @@
+
+ ------- To view a lammps trajectory in VMD --------
+
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.  
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu  Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+   topo readlammpsdata system.data full
+   animate write psf system.psf
+
+2) 
+
+Later, to Load a trajectory in VMD:
+
+  Start VMD
+  Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+  (Don't close the window yet.)
+ -Browse to select the trajectory file.
+  If necessary, for "file type" select: "LAMMPS Trajectory"
+  Load it.
+
+   ----  A note on trajectory format: -----
+If the trajectory is a DUMP file, then make sure the it contains the
+information you need for pbctools (see below.  I've been using this 
+command in my LAMMPS scripts to create the trajectories:
+
+  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
+
+It's a good idea to use an atom_style which supports molecule-ID numbers 
+so that you can assign a molecule-ID number to each atom.  (I think this 
+is needed to wrap atom coordinates without breaking molecules in half.)
+
+Of course, you don't have to save your trajectories in DUMP format, 
+(other formats like DCD work fine)  I just mention dump files 
+because these are the files I'm familiar with.
+
+3) -----  Wrap the coordinates to the unit cell
+          (without cutting the molecules in half)
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu  Extensions->Tk Console
+d) Try entering these commands:
+
+    pbc wrap -compound res -all
+    pbc box
+
+    ----- Optional ----
+    Sometimes the solvent or membrane obscures the view of the solute.
+    It can help to shift the location of the periodic boundary box 
+    To shift the box in the y direction (for example) do this:
+
+    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
+    pbc box -shiftcenterrel {0.0 0.15 0.0}
+
+    Distances are measured in units of box-length fractions, not Angstroms.
+
+    Alternately if you have a solute whose atoms are all of type 1, 
+    then you can also try this to center the box around it:
+
+    pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+4) 
+    You should check if your periodic boundary conditions are too small.
+    To do that:
+       select Graphics->Representations menu option
+       click on the "Periodic" tab, and 
+       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
+
+5) Optional: If you like, change the atom types in the PSF file so 
+   that VMD recognizes the atom types, use something like:
+
+sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
+sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
+sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
+
+(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/methane.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/methane.lt
new file mode 100644
index 0000000000..bb8f0469cf
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/methane.lt
@@ -0,0 +1,32 @@
+import "oplsaa.lt"
+
+# Atom type numbers are from the "oplsaa_subset.prm" 
+# file used to generate "oplsaa.lt".
+
+# atom         83   13    CT    "Methane CH4"
+# atom         85   46    HC    "Alkane H-C"
+
+Methane inherits OPLSAA {
+
+  # atomID   molID  atomTyle  charge     X        Y          Z
+  write('Data Atoms') {
+    $atom:C  $mol:. @atom:83   0.0   0.000000   0.000000   0.000000
+    $atom:H1 $mol:. @atom:85   0.0   0.000000   0.000000   1.089000
+    $atom:H2 $mol:. @atom:85   0.0   1.026719   0.000000  -0.363000
+    $atom:H3 $mol:. @atom:85   0.0  -0.513360  -0.889165  -0.363000
+    $atom:H4 $mol:. @atom:85   0.0  -0.513360   0.889165  -0.363000
+  }
+
+  #  Charges will be assigned by OPLSAA, so we leave them 0.0 here.
+  #
+  #  (The "." in "$mol:." refers to this molecule-object's molecule-ID number.
+  #   The "." simply means this molecule is not a part of a larger molecule.)
+
+  write('Data Bond List') {
+    $bond:CH1 $atom:C $atom:H1
+    $bond:CH2 $atom:C $atom:H2
+    $bond:CH3 $atom:C $atom:H3
+    $bond:CH4 $atom:C $atom:H4
+  }
+
+} # Methane
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
new file mode 100644
index 0000000000..d5e469af37
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
@@ -0,0 +1,3 @@
+
+OPLSAA force-field conversion tools provided by Jason Lambert.
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/README.TXT
new file mode 100644
index 0000000000..c49ef8a6ad
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/README.TXT
@@ -0,0 +1,111 @@
+This directory contains instructions for creating a a moltemplate file
+("oplsaa.lt") containing force-field definitions relevant to the "Methane" 
+molecule.  (However, these instructions should work for other molecules too.)
+Note that the "SPCE" (water) molecules in this example, do NOT use the OPLSAA
+database to look up the force-field parameters, so I did not include water
+atom types in the "oplsaa_subset.prm".
+
+--- Instructions ---
+
+First, check and see if there is an "oplsaa_subset.prm" file present.
+If not, then download this file:
+
+http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
+   This file is also available here:
+http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm
+
+and save this file as "oplsaa_subset.prm".  Then you must EDIT THIS FILE
+so that it only contains atom types you plan to have in your simulation
+(see below for details).  Then run the opls_moltemplate.py script this way:
+
+
+python oplsaa_moltemplate.py  oplsaa_subset.prm
+
+
+This will create a file named "oplsaa.lt"
+Look over the newly created "oplsaa.lt" file.
+Then move this file to wherever you plan to run moltemplate.  For example:
+
+mv -f oplsaa.lt ..
+
+----- DETAILS: Editing the "oplsaa_subset.prm" file -------
+
+Again, before you run "oplsaa_moltemplate.py", you must edit the "oplsaa.prm"
+file (or "oplsaa_subset.prm file) and eliminate atom types which do not 
+correspond to any of the atoms in your simulation.  This means you must
+look for lines near the beginning of this file which begin with the word "atom"
+and refer to atom types which appear in the simulation you plan to run.  All
+other lines (beginning with the word "atom") must be deleted or commented out.
+(Leave the rest of the file alone.)
+
+For example:
+If you were working with methane, you would delete every line
+beginning with the word "atom", except for these two lines:
+
+
+atom         83   13    CT    "Methane CH4"                  6    12.011    4
+atom         85   46    HC    "Alkane H-C"                   1     1.008    1
+
+
+Then you are ready to run oplsaa_moltemplate.py on this file.
+
+(Note: Atom type numbers, like "83", "85", "46", etc... may vary depending on
+ when you downloaded "oplsaa.prm".)
+
+
+----- Using the "oplsaa.lt" file -----
+
+Once you have created the "oplsaa.lt" file, you can create files (like 
+ethylene.lt) which define molecules that refer to these atom types.
+Here is an excerpt from "methane.lt":
+
+import "oplsaa.lt"
+Methane inherits OPLSAA {
+  write('Data Atoms') { 
+    list of atoms goes here ...
+  }
+  write('Data Bond List') { 
+    list of bonds goes here ...
+  }
+}
+
+And then run moltemplate.
+
+
+-----------  CHARGE: -----------
+
+By default, the OPLSAA force-field assigns atom charge according to atom type.
+When you run moltemplate, it will create a file named "system.in.charges",
+containing commands like:
+
+set type 2 charge -0.42
+set type 3 charge 0.21
+
+(This assumes your main moltemplate file is named "system.lt".  If it was
+named something else, eg "polymer.lt", then the file created by moltemplate
+will be named "polymer.in.charges".)
+
+Include these commands somewhere in your LAMMPS input script 
+(or use the LAMMPS "include" command to load the commands in system.in.charges)
+
+Note that the atom numbers (eg "2", "3") in this file will not match the 
+OPLS atom numbers.  (Check the output_ttree/ttree_assignments.txt file,
+created by moltemplate, to see a table of "@atom" type numbers translated 
+from OPLSAA into LAMMPS.)
+
+----------- CREDIT -----------
+
+If you use these tools and you publish a paper using OPLSAA, please also cite 
+the TINKER program.  (Because these examples use the "oplsaa.prm" file which
+is distributed with TINKER.)  I think these are the relevant citations:
+
+1) Ponder, J. W., & Richards, F. M. (1987). "An efficient newton�like method for molecular mechanics energy minimization of large molecules. Journal of Computational Chemistry", 8(7), 1016-1024.
+
+2) Ponder, J. W, (2004) "TINKER: Software tools for molecular design", http://dasher.wustl.edu/tinker/
+
+-------------------------------
+
+Andrew Jewett and Jason Lambert
+May, 2014
+
+Please email bugs to jewett.aij@gmail.com and jlamber9@gmail.com
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/oplsaa_moltemplate.py b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/oplsaa_moltemplate.py
new file mode 100755
index 0000000000..32980aab1f
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/oplsaa_moltemplate.py
@@ -0,0 +1,408 @@
+#! /usr/bin/env python
+#
+# The purpose of this script is to create a moltemplate lt file for the oplsaa.
+# forcefield.  This will assist researchers in building complex simulations using
+# this OPLS-UA and the OPLS-AA forcefields.
+
+__author__="Jason Lambert"
+# (some additional corrections by Miguel Gonzalez and Andrew Jewett)
+__version__="0.18"
+
+import sys
+import os
+from operator import itemgetter
+
+g_program_name    = __file__.split('/')[-1]
+
+#  To do that, first make a copy of the \"oplsaa.prm\" file
+#  (which can be downloaded from the TINKER web site).
+#  The lines in this file beginning with the word \"atoms\" should
+#  define the atoms which you plan to put in your simulation. All other 
+#  lines beginning with the word \"atoms\" should be deleted.
+#  (Leave the other sections of this file alone.)
+#""")
+
+
+
+#input data from file containing opls aa force field parameters.
+try:
+   f=open(sys.argv[1],"r")
+except:
+   sys.stderr.write("Error: \n"
+   "    You need to specify a file name as an input argument:\n"
+   "    python oplsaa_moltemplate.py <forcefield file name>\n"
+   "    (or the file name is specified incorrectly)\n")
+   sys.exit()
+
+
+sys.stderr.write(g_program_name+", version "+__version__+"\n"
+                 "Reading parameter file...\n")
+
+
+#output lt file
+g=open("oplsaa.lt","w")
+
+
+
+lines = f.readlines()
+
+
+
+# Ignore/Comment out lines before the "##  Atom Type Definitions  ##" section.
+
+for i in range(0, len(lines)):
+   if (lines[i].find("##  Atom Type Definitions  ##") != -1):
+      break
+   else:
+      lines[i] = '# ' + lines[i]
+
+
+# As of late 2014, there appear to be 906 atom types, but we don't assume this.
+# First try to infer out how many atom types there were in the original 
+# oplsaa.prm file, or at least find an upper bound on the atom-type numbers.
+# (Keep track of the maximum value of the first column in the "atom" section.)
+max_atomType = 0
+num_atomTypes = 0
+for line in lines:
+   # skip over text after a # comment character
+   ic = line.find('#') 
+   if ic != -1:
+      line = (line[:ic]).strip()
+   else:
+      line = line.strip()
+   # now look for lines beginning with the word "atom"
+   tokens = line.split()
+   if ((len(tokens)>2) and (tokens[0] == "atom")):
+       num_atomTypes += 1
+       if (int(tokens[1]) > max_atomType):
+          max_atomType = int(tokens[1])
+
+if num_atomTypes > 25:
+   sys.stderr.write("\n"
+      "(Note: If your computer freezes while running "+g_program_name+",\n"
+      "       it could be because you forgot to edit the .prm file.\n"
+      "       The original \"oplsaa.prm\" file distributed with TINKER has over 900 atom\n"
+      "       types.  If you run "+g_program_name+" on this file, it may freeze or\n"
+      "       crash.  Instead, run "+g_program_name+" on a SUBSET of the OPLS atoms\n"
+      "       relevant to your problem.  To do that, delete the lines from the .prm\n"
+      "       file beginning with \"atom\" which you do not need.)\n\n")
+
+#temporary storage file
+h=open("temp.txt","w+")
+atom_lookup={} #this dictionary contains all the atom ffid's as a key and the number of atoms with that key
+#atom=[[10000,10000] for i in range(906)]  <- don't assume there are 906 atoms
+atom=[[-10000,-10000] for i in range(0,max_atomType+1)]
+#charge_by_type={} # lookup charge by atom type
+#vdw_by_type={}    # lookup epsilon & sigma paramters by atom type
+charge_by_type=[0.0 for i in range(0,max_atomType+1)]    # lookup charge by atom
+vdw_by_type=[(0.0,0.0) for i in range(0,max_atomType+1)] # lookup epsilon & sigma
+
+
+
+#atom is declared this way so for sorting purposes.  
+#atom contains the following data upon allocation
+#atom[][0]=atom_id( Important for partial charges and non_bonded interactions)
+#atom[][1]=atom_ffid( Important for stretches, bending, torsions and impropers)
+#atom[][2]=atom_mass
+#atom[][3]=partial charge
+#atom[][4]=non_bonding sigma
+#atom[][5]=non_bonding epsilon
+#atom[][6]=atom comment
+bond=[]
+#bond contains the following data
+#bond[0]=atom 1 ffid
+#bond[1]=atom 2 ffid
+#bond[2]=bond spring constant(OPLS-aa compatible)
+#bond[3]=equilibrium bond distance(Angstrom)
+angle=[]
+#angle contains the following data
+#angle[0]=atom 1 ffid
+#angle[1]=atom 2 ffid
+#angle[2]=atom 3 ffid
+#angle[3]=spring constant
+#angle[4]=equilibrium angle (degrees)
+dihedral=[]
+#dihedral contains the following data
+#dihedral[0]=atom 1 ffid
+#dihedral[1]=atom 2 ffid
+#dihedral[2]=atom 3 ffid
+#dihedral[3]=atom 4 ffid
+#dihedral[4]=v1
+#dihedral[5]=v2
+#dihedral[6]=v3
+#dihedral[7]=v4
+improper=[]
+#improper[0]=atom 1 ffid
+#improper[1]=atom 2 ffid(central atom)
+#improper[2]=atom 3 ffid
+#improper[3]=atom 4 ffid
+#improper[4]=spring coefficient
+#improper[5]=equilibrium angle
+
+
+#This section gets all the parameters from the force field file
+for line in lines:
+
+   # skip over text after a # comment character
+   ic = line.find('#') 
+   if ic != -1:
+      line = (line[:ic]).strip()
+   else:
+      line = line.strip()
+
+   if line.find("atom") == 0:
+      line=line.split()
+      atom[int(line[1])-1]=[int(line[1]),int(line[2]),float(line[-2]),
+                            0.0,0.0,0.0," ".join(line[3:-2])]    
+   elif line.find("vdw") == 0:
+      line=line.split()
+      #vdw_temp.append([float(line[1]),float(line[2]),float(line[3])])
+      if (int(line[1]) <= max_atomType):
+         vdw_by_type[int(line[1])] = (float(line[2]),float(line[3]))
+   elif line.find("bond") == 0:
+      line=line.split()
+      bond.append([int(line[1]),int(line[2]),float(line[3]),float(line[4])])
+   elif line.find("angle") == 0:
+      line=line.split()
+      angle.append([int(line[1]),int(line[2]),int(line[3]),
+      float(line[4]),float(line[5])])
+   elif line.find("torsion") == 0:
+      line=line.split()
+      dihedral.append([int(line[1]),int(line[2]),int(line[3]),int(line[4]),
+      float(line[5]),float(line[8]), float(line[11]), 0.0])
+   elif line.find("charge") == 0:
+      line=line.split()
+      #charge_temp.append([int(line[1]),float(line[2])])
+      if (int(line[1]) <= max_atomType):
+         charge_by_type[int(line[1])] = float(line[2])
+   elif line.find("imptors") == 0:
+      line=line.split()
+      improper.append([int(line[1]), int(line[2]), 
+      int(line[3]), int(line[4]), float(line[5]), float(line[6])])
+
+if len(atom) > 600:
+   sys.stderr.write("WARNING: The number of atom types in your file exceeds 600\n"
+                    "         (You were supposed to edit out the atoms you don't need.\n"
+                    "          Not doing this may crash your computer.)\n"
+                    "\n"
+                    "         Proceed? (Y/N): ")
+   reply = sys.stdin.readline()
+   if find(reply.strip().lower(), 'y') != 0:
+      exit(0)
+
+#adding the charge and Lennard Jones parameters to
+#to each atom type.
+#----------------------------------------------#
+for i in range(0,len(atom)):
+   atom_type_num = atom[i][0]
+   #q = charge_by_type.get(atomTypeNum)
+   #if q:
+   #   atom[i][3] = q
+   if atom_type_num != -10000:
+      q = charge_by_type[atom_type_num]
+      atom[i][3] = q
+
+for i in range(0,len(atom)):
+   atom_type_num = atom[i][0]
+   #vdw_params = vdw_by_type.get(atomTypeNum)
+   #if vdw_params:
+   #   atom[i][4] = vdw_params[0]
+   #   atom[i][5] = vdw_params[1]
+   if atom_type_num != -10000:
+      vdw_params = vdw_by_type[atom_type_num]
+      atom[i][4] = vdw_params[0]
+      atom[i][5] = vdw_params[1]
+   
+del(charge_by_type)
+del(vdw_by_type)
+
+#----------------------------------------------------------#
+#begin writing content to lt file
+g.write("OPLSAA {\n\n" )
+
+#write out the atom masses
+#----------------------------------------------------------#
+g.write("  write_once(\"Data Masses\"){\n")#checked with gaff
+for i,x in enumerate(atom):
+   if x[0] != -10000:
+     g.write("    @atom:{} {} #{} partial charge={}\n".format(
+     x[0],x[2],x[6],x[3]))
+g.write("  } #(end of atom masses)\n\n")
+#----------------------------------------------------------#
+
+
+#write out the pair coefficients
+#----------------------------------------------------------#
+g.write("  write_once(\"In Settings\"){\n")#checked with gaff
+for i,x in enumerate(atom):
+  if x[0] != -10000:
+   g.write("    pair_coeff @atom:{0} @atom:{0} lj/cut/coul/long {1} {2}\n".format(x[0],x[5],x[4]))
+g.write("  } #(end of pair coeffs)\n\n")
+
+g.write("  write_once(\"In Charges\"){\n")#checked with gaff
+for i,x in enumerate(atom):
+  if x[0] != -10000:
+   g.write("    set type @atom:{0} charge {1}\n".format(x[0],x[3]))
+g.write("  } #(end of atom charges)\n\n")
+
+#-----------------------------------------------------------#
+
+# This part of the code creates a lookup dictionary
+# that allows you to find every type of atom by its 
+# force field id. force field id is the id number
+# relevant to bonds, angles, dihedrals, and impropers.
+# This greatly increases the speed of angle, bond, dihedral
+# and improper assignment.
+#------------------------------------------------------------#
+atom=sorted(atom,key=itemgetter(1))
+atom_ffid=0
+for x in atom:
+        if x[1]==atom_ffid:
+                atom_lookup[x[1]].append(x[0])
+        elif x[1]>atom_ffid:
+           atom_lookup[x[1]]=[x[0]]
+           atom_ffid=x[1]
+atom_lookup[0]=["*"]
+#-------------------------------------------------------------#
+
+
+#writing out the bond coefficients and bond parameters#
+#-------------------------------------------------------------#
+g.write("  write_once(\"In Settings\") {\n")
+index1=0
+for x in bond:
+  for y in atom_lookup.get(x[0],[]):
+    for z in atom_lookup.get(x[1],[]):
+      #g.write("    bond_coeff @bond:{}-{} harmonic {} {}\n".format(y,z,x[2]/2,x[3]))
+      # Miguel Gonzales corrected this line to:
+      g.write("    bond_coeff @bond:{}-{} harmonic {} {}\n".format(y,z,x[2],x[3]))
+      h.write("    @bond:{0}-{1} @atom:{0} @atom:{1}\n".format(y,z))
+g.write("  } #(end of bond_coeffs)\n\n")
+h.seek(0,0)      
+g.write("  write_once(\"Data Bonds By Type\") {\n")
+for line in h.readlines():
+  g.write(line)
+g.write("  } #(end of bonds by type)\n\n")
+del(bond)
+h.close()
+#-----------------------------------------------------------#
+h=open("temp.txt","w+")
+
+#writing out angle coefficients and angles by type.---------#
+#-----------------------------------------------------------#  
+g.write("  write_once(\"Data Angles By Type\"){\n") 
+for x in angle:
+  for y in atom_lookup.get(x[0],[]):
+    for z in atom_lookup.get(x[1],[]):
+      for u in atom_lookup.get(x[2],[]):
+         #print(y,z,u,x)
+         #h.write("    angle_coeff @angle:{}-{}-{} harmonic {} {}\n".format(y,z,u,x[3]/2.0,x[4]))
+         # Miguel Gonzales corrected this line:
+         h.write("    angle_coeff @angle:{}-{}-{} harmonic {} {}\n".format(y,z,u,x[3],x[4]))
+         g.write("    @angle:{0}-{1}-{2} @atom:{0} @atom:{1} @atom:{2}\n".format(y,z,u))
+
+
+g.write("  } #(end of angles by type)\n\n") 
+h.seek(0,0)
+g.write("  write_once(\"In Settings\" ){\n")
+for line in h.readlines():
+        g.write(line)
+g.write("  } #(end of angle_coeffs)\n\n")                    
+del(angle)           
+h.close()
+#----------------------------------------------------------#
+
+#writing dihedrals by type and dihedral coefficients-------#
+h=h=open("temp.txt","w+")
+g.write("  write_once(\"Data Dihedrals By Type\") {\n")
+#print(atom_lookup)
+for x in dihedral:
+  for y in atom_lookup.get(x[0],[]):
+    for z in atom_lookup.get(x[1],[]):
+      for u in atom_lookup.get(x[2],[]): 
+        for v in atom_lookup.get(x[3],[]):
+          if x[0]!=0 and x[3]!=0:
+            g.write("    @dihedral:{0}-{1}-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(
+            y,z,u,v))
+            h.write("    dihedral_coeff @dihedral:{}-{}-{}-{} opls {} {} {} {}\n".format(
+            y,z,u,v,x[4],x[5],x[6],x[7]))
+          elif x[0]==0 and x[3]!=0:
+            g.write("    @dihedral:0-{1}-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(
+            y,z,u,v))
+            h.write("    dihedral_coeff @dihedral:0-{}-{}-{} opls {} {} {} {}\n".format(
+            z,u,v,x[4],x[5],x[6],x[7]))
+          elif x[0]==0 and x[3]==0:
+            g.write("    @dihedral:0-{1}-{2}-0 @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(
+            y,z,u,v))
+            #h.write("    dihedral_coeff @dihedral:0-{}-{}-0 harmonic {} {} {} {}\n".format(
+            h.write("    dihedral_coeff @dihedral:0-{}-{}-0 opls {} {} {} {}\n".format(
+            z,u,x[4],x[5],x[6],x[7]))       
+ 
+del(dihedral)
+g.write("  } #(end of Dihedrals by type)\n\n")               
+h.seek(0,0)   
+g.write("  write_once(\"In Settings\") {\n") 
+for line in h.readlines():
+   g.write(line)
+g.write("  } #(end of dihedral_coeffs)\n\n")
+h.close()
+#-----------------------------------------------------------------------#
+
+#----writing out improper coefficients and impropers by type------------# 
+h=open("temp.txt","w+")
+g.write("  write_once(\"Data Impropers By Type (opls_imp.py)\") {\n")
+for x in improper:
+  for y in atom_lookup.get(x[0],[]):
+    for z in atom_lookup.get(x[1],[]):
+      for u in atom_lookup.get(x[2],[]): 
+        for v in atom_lookup.get(x[3],[]):
+         # Notation: let I,J,K,L denote the atom types ("biotypes") 
+         #  listed in the order they appear in the "oplsaa.prm" file.
+         # (I think J and L are represented by "u" and "v" in the code here.)
+         # It looks like the "oplsaa.prm" file distributed with tinker
+         # treats the third atom ("K") as the central atom.
+         # After checking the code, it appears that the improper angle is
+         # calculated as the angle between the I,J,K and the J,K,L planes
+         if x[0]==0 and x[1]==0 and x[3]==0:
+            g.write("    @improper:0-0-{2}-0 @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(y,z,u,v))
+            h.write("    improper_coeff @improper:0-0-{2}-0 harmonic {4} {5} \n".format(y,z,u,v,x[4]/2,180))
+         else:
+            g.write("    @improper:0-0-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(y,z,u,v))
+            h.write("    improper_coeff @improper:0-0-{2}-{3} harmonic {4} {5} \n".format(y,z,u,v,x[4]/2,180))
+
+
+g.write("  } #(end of impropers by type)\n\n") 
+h.seek(0,0)   
+g.write("  write_once(\"In Settings\") {\n") 
+for line in h.readlines():
+   g.write(line)
+g.write("  } #(end of improp_coeffs)\n\n")
+#-----------------------------------------------------------------------#
+
+#This section writes out the input parameters required for an opls-aa simulation
+# lammps.
+g.write("  write_once(\"In Init\") {\n")
+g.write("    units real\n")
+g.write("    atom_style full\n")
+g.write("    bond_style hybrid harmonic\n")
+g.write("    angle_style hybrid harmonic\n")
+g.write("    dihedral_style hybrid opls\n")
+g.write("    improper_style hybrid harmonic\n")
+#g.write("    pair_style hybrid lj/cut/coul/cut 10.0 10.0\n")
+g.write("    pair_style hybrid lj/cut/coul/long 10.0 10.0\n")
+g.write("    pair_modify mix geometric\n")
+g.write("    special_bonds lj/coul 0.0 0.0 0.5\n")    
+g.write("    kspace_style pppm 0.0001\n")
+g.write("  } #end of init parameters\n\n")
+g.write("} # OPLSAA\n")
+f.close()
+g.close()
+h.close()
+os.remove("temp.txt")
+
+
+sys.stderr.write("...finished.\n")
+
+
+
+   
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
new file mode 100644
index 0000000000..074940eb2b
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
@@ -0,0 +1,5136 @@
+# This is a modified version of the file "oplsaa.prm" distributed with TINKER
+# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
+# In this version, all of the lines beginning with "atom" have been deleted 
+# except for the atom types we will be using in this simulation
+#
+# If you use this file, please also cite the software this file comes from:
+#
+# Ponder, J. W., and Richards, F. M. J. Comput. Chem. (1987) 8(7), 1016-1024
+# "An efficient newton�like method for molecular mechanics energy 
+#  minimization of large molecules." 
+#
+# Ponder, J. W, (2004) 
+# "TINKER: Software tools for molecular design"
+# http://dasher.wustl.edu/tinker/
+
+      ##############################
+      ##                          ##
+      ##  Force Field Definition  ##
+      ##                          ##
+      ##############################
+
+
+forcefield              OPLS-AA
+
+vdwindex                TYPE
+vdwtype                 LENNARD-JONES
+radiusrule              GEOMETRIC
+radiustype              SIGMA
+radiussize              DIAMETER
+epsilonrule             GEOMETRIC
+torsionunit             0.5
+imptorunit              0.5
+vdw-14-scale            2.0
+chg-14-scale            2.0
+electric                332.06
+dielectric              1.0
+
+
+      #############################
+      ##                         ##
+      ##  Literature References  ##
+      ##                         ##
+      #############################
+
+
+The parameters supplied with TINKER are from "OPLS All-Atom Parameters
+for Organic Molecules, Ions, Peptides & Nucleic Acids, July 2008" as
+provided by W. L. Jorgensen, Yale University during June 2009. These
+parameters are taken from those distributed with BOSS Version 4.8.
+
+Note that "atom type" numbers and not "atom class" numbers are used
+to index van der Waals parameters, see the "vdwindex" keyword above
+
+The atom types with (UA) in the description are "united atom" values,
+ie, OPLS-UA, where any nonpolar hydrogen atoms are combined onto their
+attached atoms. All other parameters are "all-atom", OPLS-AA, including
+explicit hydrogen atoms.
+
+
+      #############################
+      ##                         ##
+      ##  Atom Type Definitions  ##
+      ##                         ##
+      #############################
+
+# Note:
+# In this example, I am only using OPLSAA to lookup force-field parameters 
+# for methane.  (The water molecules in this example do not need OPLSAA.)
+# So I deleted all of the lines beginning with "atom" except these two:
+
+atom         83   13    CT    "Methane CH4"                  6    12.011    4
+atom         85   46    HC    "Alkane H-C"                   1     1.008    1
+
+# NOTE: You can use the OPLSAA force field to look up water parameters as well.
+#       In that case, you could do this by uncommenting these next two lines:
+# atom         76   42    OW    "SPC Water O"                  8    15.999    2
+# atom         77   43    HW    "SPC Water H"                  1     1.008    1
+#       (...You will have to modify the "spce.lt" file accordingly.)
+
+
+
+      ################################
+      ##                            ##
+      ##  Van der Waals Parameters  ##
+      ##                            ##
+      ################################
+
+
+vdw           1               2.9400     0.0610
+vdw           2               3.9050     0.1180
+vdw           3               3.7500     0.1050
+vdw           4               2.9600     0.2100
+vdw           5               3.0000     0.1700
+vdw           6               3.9100     0.1600
+vdw           7               0.0000     0.0000
+vdw           8               3.7300     0.2940
+vdw           9               3.7750     0.2070
+vdw          10               3.9050     0.1750
+vdw          11               3.9100     0.1600
+vdw          12               3.9600     0.1450
+vdw          13               3.9050     0.1180
+vdw          14               3.8500     0.1400
+vdw          15               3.8500     0.0800
+vdw          16               3.8000     0.1150
+vdw          17               3.7500     0.1100
+vdw          18               3.8000     0.0500
+vdw          19               3.7500     0.1050
+vdw          20               3.0700     0.1700
+vdw          21               0.0000     0.0000
+vdw          22               3.7750     0.2070
+vdw          23               3.9050     0.1180
+vdw          24               3.7000     0.2500
+vdw          25               3.5500     0.2500
+vdw          26               3.5500     0.2500
+vdw          27               3.5500     0.2500
+vdw          28               0.0000     0.0000
+vdw          29               0.0000     0.0000
+vdw          30               3.7750     0.2070
+vdw          31               3.9050     0.1180
+vdw          32               3.8000     0.1700
+vdw          33               3.8000     0.1180
+vdw          34               3.8000     0.1700
+vdw          35               3.8000     0.1180
+vdw          36               3.2000     0.1700
+vdw          37               3.6500     0.1500
+vdw          38               3.7750     0.2070
+vdw          39               3.8500     0.0800
+vdw          40               3.8000     0.0500
+vdw          41               3.0000     0.1700
+vdw          42               3.8000     0.1700
+vdw          43               3.8000     0.1180
+vdw          44               3.8000     0.1180
+vdw          45               3.4000     0.3000
+vdw          46               3.8000     0.0800
+vdw          47               3.4700     0.3000
+vdw          48               3.8000     0.0500
+vdw          49               3.4700     0.2660
+vdw          50               3.5600     0.3950
+vdw          51               2.9300     0.2800
+vdw          52               3.8100     0.1600
+vdw          53               2.9600     0.2100
+vdw          54               3.2500     0.1700
+vdw          55               3.8000     0.1150
+vdw          56               3.8000     0.1700
+vdw          57               0.0000     0.0000
+vdw          58               2.5560     0.0200
+vdw          59               2.7800     0.0690
+vdw          60               3.4010     0.2339
+vdw          61               3.6240     0.3170
+vdw          62               3.9350     0.4330
+vdw          63              3.15061     0.1521
+vdw          64               0.0000     0.0000
+vdw          65              3.15365     0.1550
+vdw          66               0.0000     0.0000
+vdw          67               0.0000     0.0000
+vdw          68               3.1760     0.1500
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+vdw         571               2.4200     0.0300
+vdw         572               2.4200     0.0300
+vdw         573               0.0000     0.0000
+vdw         574               3.5500     0.2500
+vdw         575               3.5500     0.0700
+vdw         576               3.2500     0.1700
+vdw         577               3.5500     0.0700
+vdw         578               3.5500     0.0700
+vdw         579               2.4200     0.0300
+vdw         580               2.4200     0.0300
+vdw         581               2.4200     0.0300
+vdw         582               3.2500     0.1700
+vdw         583               3.5500     0.0700
+vdw         584               2.4200     0.0300
+vdw         585               3.5500     0.0700
+vdw         586               3.5000     0.0660
+vdw         587               3.2500     0.1700
+vdw         588               3.5500     0.0700
+vdw         589               3.5500     0.0700
+vdw         590               3.5500     0.0700
+vdw         591               3.5500     0.0700
+vdw         592               3.5500     0.0700
+vdw         593               3.5500     0.0700
+vdw         594               2.4200     0.0300
+vdw         595               2.4200     0.0300
+vdw         596               2.4200     0.0300
+vdw         597               2.4200     0.0300
+vdw         598               3.2500     0.1700
+vdw         599               3.5500     0.0700
+vdw         600               3.2500     0.1700
+vdw         601               3.5500     0.0700
+vdw         602               3.5500     0.0700
+vdw         603               3.5000     0.0660
+vdw         604               2.4200     0.0300
+vdw         605               2.4200     0.0300
+vdw         606               2.4200     0.0300
+vdw         607               2.5000     0.0300
+vdw         608               3.5000     0.0660
+vdw         609               3.5000     0.0660
+vdw         610               3.5000     0.0660
+vdw         611               3.5000     0.0660
+vdw         612               3.5000     0.0660
+vdw         613               3.5000     0.0660
+vdw         614               3.5000     0.0660
+vdw         615               3.5000     0.0660
+vdw         616               3.5000     0.0660
+vdw         617               3.5000     0.0660
+vdw         618               3.5000     0.0660
+vdw         619               3.5000     0.0660
+vdw         620               3.5000     0.0660
+vdw         621               3.5000     0.0660
+vdw         622               3.5000     0.0660
+vdw         623               3.5500     0.2500
+vdw         624               0.0000     0.0000
+vdw         625               3.5500     0.0700
+vdw         626               3.7500     0.1050
+vdw         627               3.2500     0.1700
+vdw         628               3.5000     0.0660
+vdw         629               3.5000     0.0660
+vdw         630               3.5000     0.0660
+vdw         631               3.5500     0.0700
+vdw         632               3.5500     0.0700
+vdw         633               3.5500     0.0700
+vdw         634               3.5500     0.0700
+vdw         635               3.5500     0.0700
+vdw         636               3.5500     0.0700
+vdw         637               3.5500     0.2500
+vdw         638               3.4730     0.0540
+vdw         639               3.3000     0.0500
+vdw         640               3.3000     0.0500
+vdw         641               3.5500     0.0760
+vdw         642               3.5000     0.0660
+vdw         643               2.5000     0.0300
+vdw         644               3.7500     0.0600
+vdw         645               3.4730     0.0540
+vdw         646               3.3000     0.0500
+vdw         647               3.3000     0.0500
+vdw         648               2.9500     0.0400
+vdw         649               3.5500     0.0760
+vdw         650               3.4000     0.3000
+vdw         651               2.4200     0.0300
+vdw         652               3.5000     0.0660
+vdw         653               3.5000     0.0660
+vdw         654               3.5000     0.0660
+vdw         655               3.5500     0.0700
+vdw         656               2.4200     0.0300
+vdw         657               3.5500     0.0700
+vdw         658               2.4200     0.0300
+vdw         659               3.5500     0.0700
+vdw         660               2.8500     0.0610
+vdw         661               3.5500     0.0700
+vdw         662               2.8500     0.0610
+vdw         663               3.4700     0.4700
+vdw         664               3.9050     0.1180
+vdw         665               3.5500     0.0700
+vdw         666               3.2500     0.0620
+vdw         667               2.9400     0.0610
+vdw         668               3.5500     0.0700
+vdw         669               2.8500     0.0610
+vdw         670               3.5500     0.0700
+vdw         671               3.4700     0.4700
+vdw         672               3.5500     0.0700
+vdw         673               3.7500     0.6000
+vdw         674               3.5000     0.0660
+vdw         675               3.5500     0.2500
+vdw         676               3.5500     0.0700
+vdw         677               3.5500     0.0700
+vdw         678               3.5500     0.0700
+vdw         679               3.5500     0.0700
+vdw         680               3.5500     0.0700
+vdw         681               2.4200     0.0300
+vdw         682               2.4200     0.0300
+vdw         683               3.5500     0.0500
+vdw         684               3.2500     0.1700
+vdw         685               0.0000     0.0000
+vdw         686               0.0000     0.0000
+vdw         687               2.4200     0.0300
+vdw         688               3.5000     0.0660
+vdw         689               3.5000     0.0660
+vdw         690               3.2500     0.1700
+vdw         691               3.2500     0.1700
+vdw         692               3.2500     0.1700
+vdw         693               3.5500     0.0500
+vdw         694               3.2000     0.1700
+vdw         695               3.3000     0.0660
+vdw         696               3.3000     0.0660
+vdw         697               3.3000     0.0660
+vdw         698               3.3000     0.0660
+vdw         699               3.3000     0.0660
+vdw         700               2.5000     0.0150
+vdw         701               3.2500     0.1200
+vdw         702               2.9600     0.1700
+vdw         703               3.5000     0.0660
+vdw         704               2.5000     0.0150
+vdw         705               3.5000     0.0660
+vdw         706               3.5000     0.0660
+vdw         707               3.5000     0.0660
+vdw         708               3.2500     0.1200
+vdw         709               3.5500     0.0700
+vdw         710               3.3000     0.0660
+vdw         711               3.2500     0.1700
+vdw         712               2.9600     0.2100
+vdw         713               3.7500     0.1050
+vdw         714               3.0000     0.1700
+vdw         715               3.5000     0.0660
+vdw         716               3.5000     0.0660
+vdw         717               3.5000     0.0660
+vdw         718               2.4200     0.0150
+vdw         719               2.4200     0.0150
+vdw         720               2.4200     0.0150
+vdw         721               2.9000     0.1400
+vdw         722               3.7400     0.2000
+vdw         723               3.5000     0.0660
+vdw         724               3.5000     0.0660
+vdw         725               2.5000     0.0300
+vdw         726               3.7400     0.2000
+vdw         727               3.1181     0.0610
+vdw         728               3.1500     0.1700
+vdw         729               2.8600     0.2100
+vdw         730               3.3000     0.1700
+vdw         731               3.3000     0.1700
+vdw         732               3.3000     0.1700
+vdw         733               3.5000     0.0660
+vdw         734               3.5000     0.0660
+vdw         735               3.5000     0.0660
+vdw         736               3.5000     0.0660
+vdw         737               3.5000     0.0660
+vdw         738               3.5000     0.0660
+vdw         739               0.0000     0.0000
+vdw         740               0.0000     0.0000
+vdw         741               2.5000     0.0150
+vdw         742               3.5000     0.0660
+vdw         743               3.5000     0.0660
+vdw         744               3.5000     0.0660
+vdw         745               3.5000     0.0660
+vdw         746               3.5500     0.0700
+vdw         747               3.5500     0.0700
+vdw         748               3.5500     0.0700
+vdw         749               3.5000     0.0660
+vdw         750               3.5000     0.0660
+vdw         751               3.5000     0.0660
+vdw         752               3.5000     0.0660
+vdw         753               3.5000     0.0660
+vdw         754               3.5000     0.0660
+vdw         755               3.3000     0.0860
+vdw         756               2.4200     0.0150
+vdw         757               3.3000     0.2100
+vdw         758               3.3000     0.1350
+vdw         759               3.3000     0.1000
+vdw         760               2.5000     0.0150
+vdw         761               3.5000     0.0660
+vdw         762               3.5000     0.0660
+vdw         763               3.5000     0.0660
+vdw         764               3.1200     0.1700
+vdw         765               0.0000     0.0000
+vdw         766               3.2500     0.1700
+vdw         767               3.2500     0.1700
+vdw         768               3.2500     0.1700
+vdw         769               3.3000     0.2100
+vdw         770               3.2500     0.1700
+vdw         771               0.0000     0.0000
+vdw         772               3.5000     0.0660
+vdw         773               3.5000     0.0660
+vdw         774               3.5000     0.0660
+vdw         775               3.5000     0.0660
+vdw         776               3.5500     0.0700
+vdw         777               3.5500     0.0760
+vdw         778               3.5500     0.0700
+vdw         779               3.5500     0.0700
+vdw         780               2.5000     0.0300
+vdw         781               3.5000     0.0660
+vdw         782               3.7500     0.1050
+vdw         783               3.2500     0.1700
+vdw         784               2.9600     0.2100
+vdw         785               0.0000     0.0000
+vdw         786               2.9400     0.0610
+vdw         787               3.5000     0.0660
+vdw         788               2.5000     0.0300
+vdw         789               3.5000     0.0660
+vdw         790               3.5000     0.0660
+vdw         791               3.5000     0.0660
+vdw         792               3.5000     0.0660
+vdw         793               3.5000     0.0660
+vdw         794               3.5000     0.0970
+vdw         795               2.9500     0.0530
+vdw         796               3.2500     0.0620
+vdw         797               2.5000     0.0300
+vdw         798               3.5000     0.0660
+vdw         799               3.5000     0.0660
+vdw         800               3.4000     0.3000
+vdw         801               3.5000     0.0660
+vdw         802               2.5000     0.0300
+vdw         803               3.5000     0.0660
+vdw         804               3.5000     0.0660
+vdw         805               3.4700     0.4700
+vdw         806               3.5000     0.0660
+vdw         807               2.5000     0.0300
+vdw         808               3.5000     0.0660
+vdw         809               3.5000     0.0660
+vdw         810               2.9400     0.0610
+vdw         811               3.4000     0.3000
+vdw         812               3.4700     0.4700
+vdw         813               3.5500     0.0700
+vdw         814               2.9000     0.1400
+vdw         815               3.5000     0.0660
+vdw         816               2.9000     0.0600
+vdw         817               3.2500     0.1700
+vdw         818               3.5500     0.0700
+vdw         819               3.5000     0.0660
+vdw         820               3.7500     0.1050
+vdw         821               3.7500     0.1050
+vdw         822               2.9600     0.2100
+vdw         823               3.2500     0.1700
+vdw         824               0.0000     0.0000
+vdw         825               3.1200     0.1700
+vdw         826               0.0000     0.0000
+vdw         827               3.5000     0.0660
+vdw         828               3.5000     0.0660
+vdw         829               3.5500     0.0700
+vdw         830               3.5500     0.0700
+vdw         831               3.5500     0.0700
+vdw         832               3.5500     0.0700
+vdw         833               3.5500     0.0700
+vdw         834               1.9600     0.0125
+vdw         835               3.5000     0.0660
+vdw         836               3.5000     0.0660
+vdw         837               3.5000     0.0660
+vdw         838               3.7500     0.6000
+vdw         839               2.5000     0.0300
+vdw         840               3.2500     0.1700
+vdw         841               3.5500     0.0700
+vdw         842               3.5500     0.0700
+vdw         843               3.2500     0.1700
+vdw         844               3.5500     0.0700
+vdw         845               3.7500     0.1050
+vdw         846               2.9600     0.2100
+vdw         847               3.2500     0.1700
+vdw         848               3.5000     0.0660
+vdw         849               3.5000     0.0660
+vdw         850               3.5000     0.0660
+vdw         851               3.5000     0.0660
+vdw         852               2.4200     0.0150
+vdw         853               3.7500     0.1050
+vdw         854               2.9600     0.2100
+vdw         855               2.4200     0.0150
+vdw         856               3.5000     0.0660
+vdw         857               3.5000     0.0660
+vdw         858               3.5000     0.0660
+vdw         859               3.5000     0.0660
+vdw         860               3.5000     0.0660
+vdw         861               3.5000     0.0660
+vdw         862               3.5000     0.0660
+vdw         863               3.5000     0.0660
+vdw         864               3.5000     0.0660
+vdw         865               3.5000     0.0660
+vdw         866               4.0000     0.1000
+vdw         867               4.0000     0.1000
+vdw         868               4.0000     0.1000
+vdw         869               4.0000     0.1000
+vdw         870               2.5000     0.0300
+vdw         871               3.5000     0.0660
+vdw         872               3.5000     0.0660
+vdw         873               3.5000     0.0660
+vdw         874               3.5000     0.0660
+vdw         875               3.0800     0.7200
+vdw         876               4.1800     0.11779
+vdw         877               4.5100     0.0900
+vdw         878               5.1500     0.0700
+vdw         879               2.7000     0.018279
+vdw         880               3.3500     0.002772
+vdw         881               4.0600     0.000328
+vdw         882               4.3200     0.000171
+vdw         883               4.8200     0.000081
+vdw         884               2.9100     0.875044
+vdw         885               3.4700     0.449657
+vdw         886               3.8200     0.118226
+vdw         887               4.1800     0.047096
+vdw         888               3.5000     0.0660
+vdw         889               3.5000     0.0660
+vdw         890               3.5000     0.0660
+vdw         891               3.5000     0.0660
+vdw         892               2.5000     0.0300
+vdw         893               3.2500     0.1700
+vdw         894               3.5500     0.0700
+vdw         895               3.2500     0.1700
+vdw         896               3.5500     0.0700
+vdw         897               3.5500     0.0760
+vdw         898               3.5500     0.0760
+vdw         899               2.4200     0.0300
+vdw         900               3.3000     0.0860
+vdw         901               3.3000     0.0860
+vdw         902               3.3000     0.0860
+vdw         903               3.3000     0.0860
+vdw         904               3.3000     0.0860
+vdw         905               2.9600     0.2100
+vdw         906               3.5000     0.0660
+
+
+      ##################################
+      ##                              ##
+      ##  Bond Stretching Parameters  ##
+      ##                              ##
+      ##################################
+
+
+bond          1    2          367.00     1.3800
+bond          1    3          420.00     1.3570
+bond          1   13          367.00     1.3600
+bond          1   19          450.00     1.2790
+bond          1   25          300.00     0.3000
+bond          1   47          420.00     1.3400
+bond          1   48          420.00     1.3540
+bond          1   82          420.00     1.3540
+bond          1   83          420.00     1.3540
+bond          1   84          420.00     1.3540
+bond          1   87          420.00     1.3540
+bond          1   88          420.00     1.3540
+bond          1  108          461.00     1.5700
+bond          2    2          260.00     1.5260
+bond          2    3          317.00     1.5220
+bond          2    5          386.00     1.4250
+bond          2    6          260.00     1.5260
+bond          2   10          260.00     1.5260
+bond          2   11          317.00     1.5000
+bond          2   12          317.00     1.5100
+bond          2   13          260.00     1.5260
+bond          2   14          317.00     1.5000
+bond          2   15          222.00     1.8100
+bond          2   16          222.00     1.8100
+bond          2   20          320.00     1.4250
+bond          2   24          337.00     1.4490
+bond          2   44          382.00     1.4480
+bond          2   48          317.00     1.5100
+bond          2   51          260.00     1.5260
+bond          2   53          367.00     1.4710
+bond          2   55          337.00     1.4630
+bond          2   80          317.00     1.4950
+bond          3    3          350.00     1.5100
+bond          3    4          570.00     1.2290
+bond          3    5          450.00     1.3640
+bond          3    6          317.00     1.5220
+bond          3   10          317.00     1.5220
+bond          3   12          469.00     1.4000
+bond          3   13          317.00     1.5220
+bond          3   19          400.00     1.4440
+bond          3   20          214.00     1.3270
+bond          3   21          300.00     1.7900
+bond          3   24          490.00     1.3350
+bond          3   44          317.00     1.5220
+bond          3   46          340.00     1.0900
+bond          3   47          410.00     1.4440
+bond          3   48          400.00     1.4900
+bond          3   50          385.00     1.4600
+bond          3   52          656.00     1.2500
+bond          3   56          457.00     1.3580
+bond          3   57          418.00     1.3880
+bond          3   60          447.00     1.4190
+bond          3   65          300.00     1.9800
+bond          3   84          400.00     1.4900
+bond          3   86          385.00     1.4600
+bond          3  105          424.00     1.3830
+bond          3  107          490.00     1.3350
+bond          4   25          553.00     0.3000
+bond          4   64          525.00     1.4800
+bond          4   89          570.00     1.2290
+bond          4  110          700.00     1.1710
+bond          5    6          386.00     1.4250
+bond          5    7          553.00     0.9450
+bond          5   10          386.00     1.4250
+bond          5   13          320.00     1.4100
+bond          5   20          250.00     1.4700
+bond          5   24          400.00     1.3800
+bond          5   25          340.00     0.3000
+bond          5   44          320.00     1.4500
+bond          5   47          450.00     1.3700
+bond          5   48          450.00     1.3640
+bond          5   51          320.00     1.3800
+bond          5   64          230.00     1.6100
+bond          5   79          450.00     1.6700
+bond          5  106           94.00     1.8000
+bond          5  108          374.00     1.6400
+bond          6    6          260.00     1.5260
+bond          6   10          260.00     1.5260
+bond          6   11          317.00     1.5000
+bond          6   13          260.00     1.5260
+bond          6   14          317.00     1.5000
+bond          6   15          222.00     1.8100
+bond          6   16          222.00     1.8100
+bond          6   20          320.00     1.4250
+bond          6   24          337.00     1.4490
+bond          6   44          382.00     1.4480
+bond          6   47          317.00     1.5100
+bond          6   51          260.00     1.5260
+bond          6   53          367.00     1.4710
+bond          6   55          337.00     1.4630
+bond          6   79          222.00     1.8100
+bond          6  105          337.00     1.4750
+bond          7   20          553.00     0.9450
+bond          7   25          340.00     0.1000
+bond          9    9          530.00     1.3400
+bond          9   11          530.00     1.3400
+bond          9   14          530.00     1.3400
+bond         10   10          260.00     1.5260
+bond         10   11          317.00     1.5000
+bond         10   14          317.00     1.5000
+bond         10   20          320.00     1.4250
+bond         10   24          337.00     1.4490
+bond         10   44          382.00     1.4480
+bond         10  105          337.00     1.4750
+bond         11   11          530.00     1.3400
+bond         11   13          317.00     1.5000
+bond         11   14          530.00     1.3400
+bond         11   79          222.00     1.7600
+bond         12   12          469.00     1.4000
+bond         12   48          469.00     1.4000
+bond         12   60          469.00     1.4000
+bond         12   81          469.00     1.4000
+bond         13   13          268.00     1.5290
+bond         13   14          317.00     1.5000
+bond         13   15          222.00     1.8100
+bond         13   16          222.00     1.8100
+bond         13   18          390.00     1.4300
+bond         13   19          390.00     1.4700
+bond         13   20          320.00     1.4100
+bond         13   21          245.00     1.7810
+bond         13   22          340.00     1.7900
+bond         13   24          337.00     1.4490
+bond         13   25          340.00     0.3000
+bond         13   44          382.00     1.4480
+bond         13   46          340.00     1.0900
+bond         13   47          317.00     1.5100
+bond         13   48          317.00     1.5100
+bond         13   50          317.00     1.5100
+bond         13   51          268.00     1.5290
+bond         13   53          367.00     1.4710
+bond         13   55          337.00     1.4630
+bond         13   56          337.00     1.4490
+bond         13   57          337.00     1.4750
+bond         13   60          317.00     1.5100
+bond         13   64          212.00     1.8430
+bond         13   65          245.00     1.9450
+bond         13   66          200.00     2.1900
+bond         13   79          340.00     1.7700
+bond         13   80          317.00     1.4950
+bond         13   83          317.00     1.5040
+bond         13   84          317.00     1.5040
+bond         13   85          317.00     1.5040
+bond         13   87          317.00     1.4950
+bond         13   90          337.00     1.4490
+bond         13   91          280.00     1.5100
+bond         13   95          532.80     1.4600
+bond         13  101          382.00     1.4480
+bond         13  102          375.00     1.4900
+bond         13  104          212.00     1.8200
+bond         13  105          337.00     1.4750
+bond         13  107          337.00     1.4490
+bond         13  108          187.00     1.8600
+bond         13  109          317.00     1.5100
+bond         14   14          530.00     1.3400
+bond         15   17          274.00     1.3360
+bond         15   48          250.00     1.7400
+bond         16   16          166.00     2.0380
+bond         16   19          300.00     1.6850
+bond         16   24          250.00     1.7300
+bond         16   25          340.00     0.5000
+bond         16   47          250.00     1.7600
+bond         16   48          250.00     1.7600
+bond         16   61          250.00     1.7300
+bond         16   82          250.00     1.7600
+bond         16   84          250.00     1.7400
+bond         16   91          222.00     1.8100
+bond         16  108          144.00     2.1500
+bond         17   25          340.00     0.1000
+bond         18   18          550.00     1.1200
+bond         18   19          650.00     1.1570
+bond         18   48          400.00     1.4100
+bond         18   56          550.00     1.2400
+bond         19   19         1150.00     1.2100
+bond         19   21          330.00     1.6370
+bond         19   46          420.00     1.0800
+bond         19   47          400.00     1.4260
+bond         19   48          400.00     1.4510
+bond         19   50          400.00     1.4260
+bond         19   65          330.00     1.7840
+bond         19   88          400.00     1.4510
+bond         19   91          400.00     1.4510
+bond         20   20          250.00     1.4700
+bond         20   21          200.00     1.6900
+bond         20   24          320.00     1.4500
+bond         20   25          340.00     0.3000
+bond         20   44          320.00     1.4500
+bond         20   47          450.00     1.3700
+bond         20   48          450.00     1.3640
+bond         20   51          320.00     1.3800
+bond         20   60          340.00     1.3600
+bond         20   61          462.00     1.3990
+bond         20   64          230.00     1.6100
+bond         20   82          462.00     1.3570
+bond         20   84          340.00     1.3600
+bond         20  108          374.00     1.6400
+bond         21   25          300.00     0.3000
+bond         21   47          300.00     1.7250
+bond         21   48          300.00     1.7250
+bond         21   82          300.00     1.7250
+bond         21   83          300.00     1.7250
+bond         21   84          300.00     1.7250
+bond         21   87          300.00     1.7250
+bond         21   88          300.00     1.7250
+bond         21  108          223.00     2.0200
+bond         22   23          700.00     1.5300
+bond         22   25          340.00     0.5000
+bond         23   25          340.00     0.3000
+bond         23   79          700.00     1.4400
+bond         24   25          367.00     0.3000
+bond         24   45          434.00     1.0100
+bond         24   48          427.00     1.3810
+bond         24   59          427.00     1.3810
+bond         24   79          434.00     1.6700
+bond         24   84          427.00     1.3810
+bond         24   88          427.00     1.3810
+bond         24   91          337.00     1.4490
+bond         24  103          500.00     1.2700
+bond         24  106           40.00     2.0500
+bond         25   25          340.00     0.3000
+bond         25   44          340.00     0.3000
+bond         25   45          340.00     0.1000
+bond         25   46          340.00     0.3000
+bond         25   47          340.00     0.3000
+bond         25   48          367.00     0.3000
+bond         25   49          340.00     0.3000
+bond         25   53          340.00     0.3000
+bond         25   56          367.00     0.3000
+bond         25   61          367.00     0.3000
+bond         25   65          300.00     0.3000
+bond         25  103          340.00     0.1000
+bond         31   32          600.00     0.9572
+bond         31   33          900.00     0.1500
+bond         31  106           40.00     2.0500
+bond         34   35          529.60     0.9572
+bond         36   37          600.00     0.9572
+bond         36   38          900.00     0.1750
+bond         39   40          600.00     0.9572
+bond         39   41          900.00     0.7000
+bond         42   43          600.00     1.0000
+bond         44   44          350.00     1.4450
+bond         44   45          434.00     1.0100
+bond         44   48          481.00     1.3400
+bond         44   79          340.00     1.7700
+bond         44   91          382.00     1.4480
+bond         44  108          266.00     1.7400
+bond         45   53          434.00     1.0100
+bond         45   55          434.00     1.0100
+bond         45   56          434.00     1.0100
+bond         45   57          434.00     1.0100
+bond         45  101          434.00     1.0100
+bond         45  105          434.00     1.0100
+bond         45  108          166.00     1.4800
+bond         46   47          340.00     1.0800
+bond         46   50          340.00     1.0800
+bond         46   51          340.00     1.0900
+bond         46   80          340.00     1.0800
+bond         46   91          340.00     1.0880
+bond         46   95          532.80     1.0840
+bond         46  108          166.00     1.4800
+bond         46  109          340.00     1.0800
+bond         47   47          549.00     1.3400
+bond         47   48          427.00     1.4330
+bond         47   50          549.00     1.3400
+bond         47   57          448.00     1.3650
+bond         47   58          367.00     1.0800
+bond         47   65          300.00     1.9000
+bond         47   66          250.00     2.0800
+bond         47   86          385.00     1.4600
+bond         47   91          317.00     1.5100
+bond         47  105          448.00     1.3650
+bond         47  110          700.00     1.3050
+bond         48   48          469.00     1.4000
+bond         48   49          367.00     1.0800
+bond         48   50          427.00     1.4330
+bond         48   53          400.00     1.4500
+bond         48   55          481.00     1.3400
+bond         48   56          483.00     1.3390
+bond         48   57          427.00     1.3810
+bond         48   60          469.00     1.4040
+bond         48   61          414.00     1.3910
+bond         48   64          220.00     1.7800
+bond         48   65          300.00     1.8700
+bond         48   66          250.00     2.0800
+bond         48   79          340.00     1.7700
+bond         48   81          469.00     1.4000
+bond         48   84          546.00     1.3670
+bond         48   86          469.00     1.4000
+bond         48   88          469.00     1.4210
+bond         48   91          317.00     1.4900
+bond         48  101          382.00     1.3850
+bond         48  102          400.00     1.4600
+bond         48  109          427.00     1.4330
+bond         49   59          367.00     1.0800
+bond         49   62          340.00     1.0800
+bond         49   82          367.00     1.0800
+bond         49   83          367.00     1.0800
+bond         49   84          367.00     1.0800
+bond         49   85          367.00     1.0800
+bond         49   87          367.00     1.0800
+bond         49   88          367.00     1.0800
+bond         50   50          385.00     1.4600
+bond         50   56          457.00     1.2900
+bond         50   84          549.00     1.3650
+bond         50  109          385.00     1.4600
+bond         51  105          337.00     1.4750
+bond         52   64          525.00     1.4800
+bond         53   54          434.00     1.0100
+bond         54   55          434.00     1.0100
+bond         55   59          481.00     1.3400
+bond         55   82          481.00     1.3400
+bond         56   56          500.00     1.3200
+bond         56   59          502.00     1.3240
+bond         56   60          461.00     1.3540
+bond         56   82          461.00     1.3540
+bond         56   86          483.00     1.3390
+bond         56  103          550.00     1.2100
+bond         56  109          457.00     1.2900
+bond         57   60          436.00     1.3740
+bond         57   61          400.00     1.3490
+bond         57   62          440.00     1.3710
+bond         57   81          428.00     1.3800
+bond         57   82          477.00     1.3430
+bond         57   84          427.00     1.3810
+bond         57   85          427.00     1.3810
+bond         57   86          385.00     1.4400
+bond         58   83          367.00     1.0800
+bond         58   84          367.00     1.0800
+bond         59   63          367.00     1.0800
+bond         60   60          520.00     1.3700
+bond         60   61          414.00     1.3910
+bond         60   80          388.00     1.4590
+bond         60   81          447.00     1.4190
+bond         60   87          469.00     1.4240
+bond         60  105          436.00     1.3740
+bond         61   61          400.00     1.2800
+bond         61   62          529.00     1.3040
+bond         61   82          488.00     1.3350
+bond         61   83          410.00     1.3940
+bond         61   84          410.00     1.3940
+bond         61   88          410.00     1.3200
+bond         62   63          367.00     1.0800
+bond         62  105          440.00     1.3710
+bond         63   82          367.00     1.0800
+bond         64  108          108.00     2.2500
+bond         65   82          300.00     1.8700
+bond         65   83          300.00     1.8700
+bond         65   84          300.00     1.8700
+bond         65   87          300.00     1.8700
+bond         65   88          300.00     1.8700
+bond         65  108          151.00     2.1900
+bond         66   82          250.00     2.0800
+bond         66   83          250.00     2.0800
+bond         66   84          250.00     2.0800
+bond         66   87          250.00     2.0800
+bond         66   88          250.00     2.0800
+bond         66  108          108.00     2.4400
+bond         77   78          500.00     1.8000
+bond         80   84          546.00     1.3520
+bond         82   86          385.00     1.4600
+bond         82   87          520.00     1.3700
+bond         83   84          520.00     1.3700
+bond         83   86          385.00     1.4600
+bond         84   84          512.00     1.3750
+bond         84   86          385.00     1.4600
+bond         84   87          546.00     1.3670
+bond         84   88          520.00     1.3700
+bond         85   85          520.00     1.3700
+bond         86   86          385.00     1.4600
+bond         86   87          385.00     1.4600
+bond         86   88          385.00     1.4600
+bond         87   87          469.00     1.4240
+bond         87   88          469.00     1.4240
+bond         89   90          490.00     1.3350
+bond         89   91          317.00     1.5220
+bond         90   91          337.00     1.4490
+bond         91   91          260.00     1.5200
+bond        102  103          550.00     1.2250
+bond        108  108           94.00     2.3200
+bond        109  109          549.00     1.3450
+
+
+      ################################
+      ##                            ##
+      ##  Angle Bending Parameters  ##
+      ##                            ##
+      ################################
+
+
+angle        25    1   25      33.00     109.47
+angle         1    2    2      50.00     109.50
+angle         2    2    2      63.00     112.40
+angle         2    2    3      63.00     112.40
+angle         2    2    5      80.00     109.50
+angle         2    2    6      63.00     112.40
+angle         6    2    6      63.00     112.40
+angle         5    2    6      80.00     109.50
+angle         2    2   10      63.00     112.40
+angle         3    2   10      63.00     112.40
+angle         6    2   10      63.00     112.40
+angle        10    2   10      63.00     112.40
+angle         5    2   10      80.00     109.50
+angle        10    2   12      63.00     114.00
+angle         6    2   13      63.00     112.40
+angle        10    2   15      50.00     108.60
+angle         2    2   16      50.00     114.70
+angle        10    2   16      50.00     114.70
+angle         2    2   20      80.00     109.50
+angle         6    2   20      80.00     109.50
+angle        10    2   20      80.00     109.50
+angle         3    2   24      80.00     110.30
+angle         2    2   24      80.00     111.20
+angle         2    2   44      56.20     109.47
+angle         6    2   44      56.20     109.47
+angle        10    2   44      56.20     109.47
+angle        13    2   44      56.20     109.47
+angle         3    2   44      80.00     111.20
+angle         2    2   48      63.00     112.40
+angle        10    2   48      63.00     114.00
+angle         2    2   51      63.00     112.40
+angle         6    2   51      63.00     112.40
+angle         2    2   53      80.00     111.20
+angle         2    2   55      80.00     111.20
+angle        10    2   80      63.00     115.60
+angle         2    3    4      80.00     120.40
+angle         1    3    4      80.00     121.00
+angle         3    3    4      80.00     121.40
+angle         4    3    4      80.00     126.00
+angle         4    3    5      80.00     121.00
+angle         4    3    6      80.00     120.40
+angle         5    3   10      70.00     115.00
+angle         4    3   10      80.00     120.40
+angle         5    3   12      70.00     120.00
+angle        12    3   12      85.00     120.00
+angle         5    3   13      70.00     108.00
+angle        13    3   13      70.00     116.00
+angle         1    3   13      80.00     111.00
+angle         3    3   13      80.00     117.20
+angle         4    3   13      80.00     120.40
+angle        10    3   20      81.00     111.40
+angle        13    3   20      81.00     111.40
+angle         4    3   20      83.00     123.40
+angle        13    3   21      75.00     109.00
+angle         4    3   21      75.00     119.00
+angle        24    3   24      70.00     114.20
+angle         2    3   24      70.00     116.60
+angle         3    3   24      70.00     116.60
+angle         6    3   24      70.00     116.60
+angle        10    3   24      70.00     116.60
+angle        13    3   24      70.00     116.60
+angle         4    3   24      80.00     122.90
+angle        20    3   24      81.00     111.40
+angle        13    3   44      70.00     116.00
+angle         4    3   44      80.00     120.40
+angle        13    3   46      35.00     115.00
+angle        46    3   46      35.00     115.00
+angle         4    3   46      35.00     123.00
+angle        24    3   46      40.00     114.00
+angle         5    3   46      40.00     115.00
+angle        20    3   46      40.00     115.00
+angle        24    3   47      70.00     115.50
+angle         4    3   47      80.00     125.30
+angle        46    3   48      35.00     115.00
+angle        24    3   48      70.00     115.50
+angle        13    3   48      70.00     116.00
+angle         5    3   48      70.00     120.00
+angle         4    3   48      80.00     120.40
+angle        20    3   48      81.00     111.40
+angle        48    3   48      85.00     120.00
+angle        13    3   50      70.00     116.00
+angle        46    3   50      80.00     116.00
+angle         4    3   50      80.00     124.00
+angle        10    3   52      65.00     117.00
+angle         2    3   52      70.00     117.00
+angle         6    3   52      70.00     117.00
+angle        13    3   52      70.00     117.00
+angle        48    3   52      70.00     117.00
+angle         4    3   52      80.00     126.00
+angle        52    3   52      80.00     126.00
+angle        46    3   56      35.00     116.00
+angle        46    3   56      35.00     122.00
+angle         4    3   56      80.00     122.50
+angle        47    3   57      70.00     114.10
+angle        56    3   57      70.00     118.60
+angle        57    3   57      70.00     118.60
+angle         4    3   57      80.00     120.60
+angle        24    3   60      70.00     111.30
+angle        57    3   60      70.00     111.30
+angle         4    3   60      80.00     128.80
+angle        13    3   65      75.00     109.00
+angle         4    3   65      75.00     119.00
+angle        44    3   84      70.00     116.00
+angle         4    3   84      80.00     120.40
+angle         4    3   87      80.00     128.20
+angle        57    3  105      70.00     115.40
+angle        56    3  105      70.00     118.60
+angle         4    3  105      80.00     120.90
+angle        13    3  107      70.00     116.60
+angle         4    3  107      80.00     122.90
+angle        25    4   25      10.00     117.00
+angle         3    4   25      35.00     113.00
+angle         3    5    7      35.00     113.00
+angle         2    5    7      55.00     108.50
+angle         6    5    7      55.00     108.50
+angle         7    5   10      55.00     108.50
+angle         7    5   13      55.00     108.50
+angle         7    5   24      49.00     105.40
+angle        25    5   25       5.00     109.47
+angle         7    5   25      10.00     109.47
+angle        13    5   25      10.00     109.47
+angle         7    5   47      35.00     109.00
+angle        25    5   48      10.00     109.47
+angle         7    5   48      35.00     113.00
+angle         7    5   51      55.00     108.50
+angle         7    5   64      55.00     108.50
+angle        13    5   64     100.00     120.50
+angle         7    5   79      74.00     110.00
+angle         7    5  106     100.00     126.00
+angle         5    7   25      10.00     109.47
+angle        25    7   25      33.00     109.47
+angle         2   10    2      63.00     112.40
+angle         2   10    3      63.00     111.10
+angle         2   10    5      80.00     109.50
+angle         3   10    6      63.00     111.10
+angle         6   10    6      63.00     111.50
+angle         2   10    6      63.00     112.40
+angle         5   10    6      80.00     109.50
+angle         3   10   10      63.00     111.10
+angle         2   10   10      63.00     111.50
+angle         6   10   10      63.00     111.50
+angle        10   10   10      63.00     111.50
+angle         5   10   10      80.00     109.50
+angle         2   10   20      80.00     109.50
+angle         6   10   20      80.00     109.50
+angle        10   10   20      80.00     109.50
+angle         3   10   24      63.00     110.10
+angle         6   10   24      80.00     109.50
+angle         2   10   24      80.00     109.70
+angle        10   10   24      80.00     109.70
+angle         2   10   44      56.20     109.47
+angle         6   10   44      56.20     109.47
+angle        10   10   44      56.20     109.47
+angle        13   10   44      56.20     109.47
+angle         3   10   44      80.00     109.70
+angle         2   10   48      63.00     112.40
+angle        20   10   48      80.00     109.50
+angle         2   10  105      80.00     109.50
+angle        10   10  105      80.00     109.50
+angle        20   10  105      80.00     109.50
+angle         2   11    2      70.00     124.00
+angle         2   11    6      70.00     124.00
+angle         6   11    6      70.00     124.00
+angle         2   11    9      70.00     118.00
+angle         6   11    9      70.00     118.00
+angle         9   11   10      70.00     118.00
+angle         2   11   10      70.00     124.00
+angle         6   11   10      70.00     124.00
+angle        10   11   10      70.00     124.00
+angle         2   11   11      70.00     118.00
+angle         6   11   11      70.00     118.00
+angle         9   11   11      70.00     118.00
+angle        10   11   11      70.00     118.00
+angle        11   11   11      70.00     118.00
+angle         9   11   13      70.00     118.00
+angle        11   11   13      70.00     118.00
+angle         2   11   13      70.00     124.00
+angle         6   11   13      70.00     124.00
+angle        10   11   13      70.00     124.00
+angle        13   11   13      70.00     124.00
+angle         9   11   14      70.00     118.00
+angle        11   11   14      70.00     118.00
+angle         9   11   79      70.00     118.00
+angle         2   12   12      70.00     120.00
+angle         3   12   12      85.00     120.00
+angle        12   12   12      85.00     120.00
+angle        12   12   48      85.00     120.00
+angle        12   12   60      85.00     120.00
+angle        12   12   81      85.00     120.00
+angle         1   13    1      77.00     109.10
+angle         2   13    2      40.00     109.50
+angle         1   13    3      50.00     109.50
+angle         2   13    3      63.00     111.10
+angle         3   13    3      63.00     111.10
+angle         2   13    6      40.00     109.50
+angle         6   13    6      40.00     109.50
+angle         3   13    6      63.00     109.50
+angle         1   13   13      50.00     109.50
+angle         5   13   13      50.00     109.50
+angle        13   13   13      58.35     112.70
+angle         3   13   13      63.00     111.10
+angle        13   13   15      50.00     108.60
+angle        13   13   16      50.00     114.70
+angle        13   13   19      58.35     112.70
+angle         3   13   20      50.00     109.50
+angle        13   13   20      50.00     109.50
+angle         3   13   21      69.00     109.80
+angle        13   13   21      69.00     109.80
+angle        21   13   21      78.00     111.70
+angle        13   13   22      50.00     108.60
+angle        20   13   24      50.00     109.50
+angle         3   13   24      63.00     110.10
+angle         2   13   24      80.00     109.70
+angle        13   13   24      80.00     109.70
+angle        16   13   44      50.00     114.70
+angle         2   13   44      56.20     109.47
+angle         6   13   44      56.20     109.47
+angle        10   13   44      56.20     109.47
+angle        13   13   44      56.20     109.47
+angle         3   13   44      80.00     111.20
+angle        46   13   46      33.00     107.80
+angle        18   13   46      35.00     108.50
+angle        19   13   46      35.00     108.50
+angle         2   13   46      35.00     109.50
+angle         3   13   46      35.00     109.50
+angle         5   13   46      35.00     109.50
+angle        15   13   46      35.00     109.50
+angle        16   13   46      35.00     109.50
+angle        20   13   46      35.00     109.50
+angle        22   13   46      35.00     109.50
+angle        24   13   46      35.00     109.50
+angle        44   13   46      35.00     109.50
+angle        13   13   46      37.50     110.70
+angle         1   13   46      40.00     107.00
+angle        21   13   46      51.00     107.60
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+angle        48   55   54      35.00     120.00
+angle        54   55   54      35.00     120.00
+angle        45   55   59      35.00     120.00
+angle         3   56   13      70.00     120.50
+angle        13   56   18      70.00     120.00
+angle        25   56   48       5.00     120.00
+angle        45   56   48      35.00     113.00
+angle        13   56   48      50.00     118.00
+angle        48   56   48      70.00     117.00
+angle         3   56   48      70.00     120.50
+angle        13   56   56      70.00     117.00
+angle        48   56   56      70.00     117.00
+angle        25   56   59       5.00     119.80
+angle        48   56   59      70.00     118.60
+angle        59   56   59      70.00     118.60
+angle        59   56   60      70.00     111.00
+angle        48   56   60      70.00     112.20
+angle        59   56   82      70.00     111.00
+angle        48   56   86      70.00     117.00
+angle        13   56  103      70.00     114.00
+angle         3   57    3      70.00     126.40
+angle         3   57   45      35.00     116.80
+angle        45   57   47      35.00     119.20
+angle         3   57   47      70.00     121.60
+angle        45   57   48      35.00     118.00
+angle         3   57   48      70.00     125.20
+angle        48   57   48      70.00     125.20
+angle        45   57   60      30.00     125.80
+angle        13   57   60      70.00     125.80
+angle        60   57   61      56.00     113.10
+angle        45   57   61      56.00     118.40
+angle        13   57   61      70.00     118.40
+angle        48   57   61      70.00     118.40
+angle        45   57   62      30.00     128.80
+angle        60   57   62      70.00     105.40
+angle        48   57   62      70.00     109.80
+angle        13   57   62      70.00     128.80
+angle        45   57   81      35.00     123.10
+angle        45   57   82      35.00     120.00
+angle        61   57   82      56.00     113.10
+angle        60   57   82      70.00     109.80
+angle        45   57   84      35.00     120.00
+angle        61   57   84      56.00     113.10
+angle        60   57   84      70.00     109.80
+angle        82   57   84      70.00     109.80
+angle        84   57   84      70.00     109.80
+angle        81   57   84      70.00     111.60
+angle        45   57   85      35.00     120.00
+angle        82   57   85      70.00     109.80
+angle        24   59   55      70.00     116.00
+angle        49   59   56      35.00     115.45
+angle        13   59   56      70.00     115.50
+angle        55   59   56      70.00     119.30
+angle        24   59   56      70.00     123.30
+angle        56   59   56      70.00     129.10
+angle        56   59   63      35.00     115.45
+angle        13   60   48      70.00     120.00
+angle        48   60   48      85.00     134.90
+angle        56   60   57      70.00     126.20
+angle        57   60   60      70.00     106.20
+angle        20   60   60      70.00     110.60
+angle        16   60   60      70.00     111.00
+angle        13   60   60      70.00     120.00
+angle        24   60   60      70.00     127.70
+angle        56   60   60      70.00     127.70
+angle        48   60   60      85.00     117.30
+angle         3   60   60      85.00     119.20
+angle        60   60   61      70.00     111.00
+angle        24   60   61      70.00     126.20
+angle         3   60   61      70.00     130.00
+angle        48   60   61      70.00     132.40
+angle        12   60   80      85.00     134.90
+angle        48   60   80      85.00     134.90
+angle        80   60   81      85.00     108.80
+angle        12   60   81      85.00     116.20
+angle        48   60   81      85.00     116.20
+angle         3   60   84      70.00     130.00
+angle        60   60   87      70.00     107.30
+angle        57   60   87      70.00     107.70
+angle        81   60   87      85.00     108.80
+angle        12   60   87      85.00     134.90
+angle        48   60   87      85.00     134.90
+angle        60   60  105      70.00     106.20
+angle        56   60  105      70.00     126.20
+angle        48   61   48      70.00     125.20
+angle        25   61   57      10.00     125.00
+angle        25   61   61      10.00     125.00
+angle        60   61   62      70.00     103.80
+angle        25   61   82      10.00     125.00
+angle        61   61   82      70.00     109.00
+angle        60   61   82      70.00     110.00
+angle        82   61   83      70.00     110.00
+angle        57   61   84      70.00     104.10
+angle        82   61   84      70.00     110.00
+angle        57   61   88      70.00     104.10
+angle        20   61   88      70.00     105.30
+angle        49   62   57      35.00     120.00
+angle        49   62   61      35.00     120.00
+angle        57   62   61      70.00     113.90
+angle        57   62   63      35.00     123.05
+angle        61   62   63      35.00     123.05
+angle        49   62  105      35.00     120.00
+angle        63   62  105      35.00     123.05
+angle        61   62  105      70.00     113.90
+angle         5   64    5      45.00     102.60
+angle         4   64    5     100.00     108.23
+angle         4   64   13      45.00     109.50
+angle         5   64   20      45.00     102.60
+angle        20   64   20      45.00     102.60
+angle        13   64   20      45.00     109.50
+angle         4   64   20     100.00     108.23
+angle         4   64   48      45.00     109.50
+angle         5   64   48      45.00     109.50
+angle        20   64   48      45.00     109.50
+angle         5   64   52      45.00     108.23
+angle        13   64   52      45.00     109.50
+angle        20   64   52     100.00     108.23
+angle        52   64   52     140.00     119.90
+angle        25   65   25      33.00     109.47
+angle        25   66   25      33.00     109.47
+angle        78   77   78     150.00     180.00
+angle         6   79   11      62.00      98.90
+angle        13   79   13      62.00     102.00
+angle         5   79   13      75.00      96.40
+angle         5   79   23      74.00     108.70
+angle        13   79   23      74.00     108.90
+angle        23   79   23     104.00     119.00
+angle        13   79   24     100.00     103.00
+angle        23   79   24     120.00     107.00
+angle        13   79   44      62.00     102.00
+angle        23   79   44      74.00     108.90
+angle        13   79   48      62.00     102.00
+angle        23   79   48      74.00     107.20
+angle         5   79   48      75.00      96.40
+angle        24   79   48     100.00     103.00
+angle        13   79   82      62.00     102.00
+angle        46   80   60      35.00     126.80
+angle         2   80   60      70.00     128.60
+angle        13   80   60      70.00     128.60
+angle        46   80   84      35.00     126.80
+angle         2   80   84      70.00     125.00
+angle        13   80   84      70.00     125.00
+angle        60   80   84      85.00     106.40
+angle        12   81   57      70.00     132.80
+angle        48   81   57      70.00     132.80
+angle        57   81   60      70.00     104.40
+angle        12   81   60      85.00     122.70
+angle        48   81   60      85.00     122.70
+angle        13   82   16      70.00     125.00
+angle        16   82   24      70.00     125.00
+angle        16   82   44      70.00     120.20
+angle        20   82   49      35.00     117.00
+angle        16   82   49      35.00     125.00
+angle        49   82   57      35.00     120.00
+angle        57   82   57      70.00     120.00
+angle        13   82   57      70.00     125.00
+angle        48   82   57      70.00     125.00
+angle        56   82   57      70.00     126.20
+angle        49   82   61      35.00     120.00
+angle        16   82   61      70.00     113.60
+angle        16   82   61      70.00     115.00
+angle        20   82   61      70.00     115.00
+angle        57   82   61      70.00     120.00
+angle        13   82   61      70.00     125.00
+angle        44   82   61      70.00     126.10
+angle        24   82   61      70.00     126.20
+angle        57   82   79      70.00     120.00
+angle        61   82   79      70.00     120.00
+angle        20   82   86      70.00     122.00
+angle        61   82   86      70.00     130.00
+angle        57   82   87      70.00     106.20
+angle        56   82   87      70.00     127.70
+angle        49   83   61      35.00     120.00
+angle        48   83   61      70.00     111.00
+angle        13   83   61      70.00     124.50
+angle        49   83   84      35.00     128.20
+angle        61   83   84      70.00     111.00
+angle        13   83   84      70.00     130.70
+angle        13   84   16      70.00     125.00
+angle        13   84   20      70.00     121.60
+angle        16   84   24      70.00     125.00
+angle        20   84   49      35.00     113.40
+angle        16   84   49      35.00     125.00
+angle        48   84   49      35.00     130.70
+angle        49   84   50      35.00     130.70
+angle        20   84   50      70.00     110.00
+angle        49   84   57      35.00     121.60
+angle        13   84   57      70.00     121.60
+angle        48   84   57      70.00     121.60
+angle         3   84   57      85.00     120.00
+angle        57   84   58      35.00     120.00
+angle        13   84   61      70.00     118.90
+angle        49   84   80      35.00     120.00
+angle        57   84   80      70.00     108.70
+angle        49   84   83      35.00     130.70
+angle        57   84   83      70.00     106.30
+angle        20   84   83      70.00     108.00
+angle        16   84   83      70.00     111.00
+angle        13   84   83      70.00     130.70
+angle        13   84   84      70.00     120.00
+angle        57   84   84      70.00     120.00
+angle        61   84   84      70.00     120.00
+angle        20   84   86      70.00     121.60
+angle        57   84   86      70.00     121.60
+angle        49   84   87      35.00     132.10
+angle        57   84   87      70.00     107.70
+angle        20   84   87      70.00     110.60
+angle        16   84   87      70.00     111.00
+angle        61   84   87      70.00     111.90
+angle        13   84   87      70.00     132.10
+angle        48   84   87      70.00     132.10
+angle        86   84   87      70.00     132.10
+angle         3   84   87      85.00     120.00
+angle        49   85   57      35.00     120.00
+angle        13   85   57      70.00     121.60
+angle        49   85   85      35.00     130.70
+angle        57   85   85      70.00     106.30
+angle        13   85   85      70.00     130.70
+angle        48   86   48      63.00     120.00
+angle        48   86   56      70.00     124.00
+angle        48   86   82      63.00     120.00
+angle        48   86   83      63.00     120.00
+angle        48   86   84      63.00     120.00
+angle        48   86   86      63.00     120.00
+angle        56   86   86      70.00     124.00
+angle        48   86   87      63.00     120.00
+angle        48   86   88      63.00     120.00
+angle        49   87   60      35.00     120.00
+angle        46   87   60      35.00     126.80
+angle        13   87   60      70.00     128.60
+angle        49   87   84      35.00     125.70
+angle        46   87   84      35.00     126.80
+angle        84   87   84      70.00     103.80
+angle        82   87   84      70.00     110.40
+angle         2   87   84      70.00     125.00
+angle        13   87   84      70.00     125.00
+angle         3   87   84      70.00     130.00
+angle        60   87   84      85.00     106.40
+angle        84   87   86      70.00     125.70
+angle        49   87   87      35.00     127.50
+angle        60   87   87      70.00     107.30
+angle        84   87   87      70.00     107.30
+angle        86   87   87      70.00     127.50
+angle        84   87   88      70.00     103.80
+angle        48   88   49      35.00     128.60
+angle        49   88   61      35.00     118.90
+angle        13   88   61      70.00     118.90
+angle        19   88   61      70.00     118.90
+angle        61   88   87      70.00     111.90
+angle         4   89   90      80.00     134.00
+angle        90   89   91      70.00      91.00
+angle         4   89   91      80.00     134.00
+angle        13   90   89      55.00     127.00
+angle        89   90   91      50.00      94.00
+angle        13   90   91      50.00     126.00
+angle        24   91   46      35.00     108.00
+angle        13   91   46      35.00     114.30
+angle        44   91   46      35.00     114.30
+angle        46   91   46      35.00     114.30
+angle        16   91   46      37.50     108.00
+angle        46   91   47      35.00     109.50
+angle        46   91   89      37.50     110.00
+angle        24   91   89      70.00     117.00
+angle        46   91   90      35.00     111.00
+angle        16   91   90      55.00     109.00
+angle        91   91   91      30.00      79.20
+angle        13   91   91      37.50     117.20
+angle        44   91   91      37.50     117.20
+angle        46   91   91      37.50     117.20
+angle        24   91   91      37.50     126.00
+angle        16   91   91      55.00     128.00
+angle        89   91   91      63.00      85.00
+angle        47   91   91      63.00     114.00
+angle        90   91   91      80.00      89.00
+angle        13   95   13     172.80     120.00
+angle        13   95   46     144.00     120.00
+angle        13  101   45      35.00     109.50
+angle        45  101   45      43.60     106.40
+angle        45  101   48      50.00     112.50
+angle        13  101   48      50.00     120.50
+angle        13  102  103      80.00     117.50
+angle        48  102  103      80.00     117.50
+angle       103  102  103      80.00     125.00
+angle        25  103   25      10.00     109.50
+angle        25  103  102      10.00     109.50
+angle        13  104   13      45.00     109.50
+angle         3  105   10      70.00     117.60
+angle         3  105   13      70.00     117.60
+angle         3  105   45      35.00     119.20
+angle        45  105   47      35.00     119.20
+angle        13  105   47      70.00     121.20
+angle         3  105   47      70.00     121.60
+angle         3  105   51      70.00     117.60
+angle        47  105   51      70.00     121.20
+angle        45  105   60      30.00     125.80
+angle         6  105   60      70.00     125.80
+angle        10  105   60      70.00     125.80
+angle        13  105   60      70.00     125.80
+angle        51  105   60      70.00     125.80
+angle        45  105   62      30.00     128.80
+angle        60  105   62      70.00     105.40
+angle         6  105   62      70.00     128.80
+angle        10  105   62      70.00     128.80
+angle        13  105   62      70.00     128.80
+angle        51  105   62      70.00     128.80
+angle         4  106   24      20.00     109.50
+angle        24  106   24      20.00     109.50
+angle        13  107   13      50.00     118.00
+angle         3  107   13      50.00     121.90
+angle         1  108   13      35.00     110.50
+angle        13  108   13      60.00     110.00
+angle        13  108   20      60.00     100.00
+angle        20  108   20      60.00     110.00
+angle        13  108   21      35.00     110.50
+angle        45  108   45      35.00     109.50
+angle        13  108   45      35.00     110.50
+angle        46  108   46      35.00     109.50
+angle        13  108   46      35.00     110.50
+angle        13  108   65      35.00     110.50
+angle        13  108   66      35.00     110.50
+angle        13  108  108      50.00     112.00
+angle        46  109   48      35.00     123.30
+angle        46  109   50      35.00     120.00
+angle        13  109   50      70.00     124.00
+angle        46  109  109      35.00     120.00
+angle        13  109  109      70.00     124.00
+angle        50  109  109      70.00     124.00
+angle        48  109  109      85.00     117.00
+angle         4  110   47     160.00     180.00
+angle        47  110   47     160.00     180.00
+
+
+      ################################
+      ##                            ##
+      ##   Urey-Bradley Parameters  ##
+      ##                            ##
+      ################################
+
+
+ureybrad     35   34   35      38.25     1.5537
+
+
+      #####################################
+      ##                                 ##
+      ##  Improper Torsional Parameters  ##
+      ##                                 ##
+      #####################################
+
+
+imptors       0    0    3    4           21.000  180.0  2
+imptors       0    0    3   52           21.000  180.0  2
+imptors       0    0   24    0            5.000  180.0  2
+imptors       0    0   47    0           30.000  180.0  2
+imptors       0    0   48    0            5.000  180.0  2
+
+
+      ############################
+      ##                        ##
+      ##  Torsional Parameters  ##
+      ##                        ##
+      ############################
+
+
+    ###################################################################
+    ##                                                               ##
+    ##  Alternative Torsional Parameter Values for Use with OPLS-AA  ##
+    ##                                                               ##
+    ##  For some torsions, OPLS-AA has multiple possible parameter   ##
+    ##  values; the list below shows functional groups for which     ##
+    ##  these alternate (commented) values should be preferred; the  ##
+    ##  values are in the same order as in the full parameter list   ##
+    ##                                                               ##
+    ##    4    3    3   36      generic (default)                    ##
+    ##    4    3    3   36      dicarbonyls                          ##
+    ##   36    3    3   36      hydrocarbon (default)                ##
+    ##   36    3    3   36      dicarbonyls                          ##
+    ##   13    3    5    7      carboxylic acid (default)            ##
+    ##   13    3    5    7      1,2-diacid monoanion                 ##
+    ##    4    3   13   13      peptide (default)                    ##
+    ##    4    3   13   13      propanamide                          ##
+    ##    4    3   13   13      carboxylic acid                      ##
+    ##    4    3   13   13      dicarboxylic acid                    ##
+    ##    4    3   13   13      aldyhyde, ketone, acyl halide        ##
+    ##    4    3   13   13      1,2-diacid monoanion                 ##
+    ##    5    3   13   13      carboxylic acid (default)            ##
+    ##    5    3   13   13      dicarboxylic acid                    ##
+    ##   35    3   13   13      peptide psi' (default)               ##
+    ##   35    3   13   13      propanamide                          ##
+    ##   35    3   13   13      beta-3-peptide, last psi             ##
+    ##    4    3   29   13      esters (default)                     ##
+    ##    4    3   29   13      benzoic esters                       ##
+    ##    7    5   13   13      alcohols (default)                   ##
+    ##    7    5   13   13      trifluoroethanol                     ##
+    ##    7    5   13   13      hexopyranoses                        ##
+    ##    7    5   13   36      alcohols (default)                   ##
+    ##    7    5   13   36      axial cyclohexanol                   ##
+    ##    7    5   13   36      trifluoroethanol                     ##
+    ##    0   13   13   13      alcohols, ethers (default)           ##
+    ##    0   13   13   13      hexopyranoses                        ##
+    ##    3   13   13    3      dicarboxylic acid (default)          ##
+    ##    3   13   13    3      1,2-diacid monoanion                 ##
+    ##    3   13   13   13      butanamide (default)                 ##
+    ##    3   13   13   13      carboxylate ion                      ##
+    ##    3   13   13   13      aldyhyde, ketone, acyl halide        ##
+    ##    3   13   13   36      all carbonyls (default)              ##
+    ##    3   13   13   36      dicarboxylic acid                    ##
+    ##    3   13   13   36      aldehyde, ketone, acyl halide        ##
+    ##    5   13   13    5      diols only (default)                 ##
+    ##    5   13   13    5      triols only                          ##
+    ##    5   13   13    5      hexopyranoses                        ##
+    ##   13   13   13   13      hydrocarbon (default)                ##
+    ##   13   13   13   13      perfluoroalkane                      ##
+    ##   13   13   13   35      peptide chi-1 (default)              ##
+    ##   13   13   13   35      N-propylformamide                    ##
+    ##   36   13   13   69      generic (default)                    ##
+    ##   36   13   13   69      sulfone                              ##
+    ##   13   13   33   13      amine (default)                      ##
+    ##   13   13   33   13      exocyclic amine                      ##
+    ##   13   13   33   13      exocyclic 1,4-diamine                ##
+    ##   13   13   33   34      amine (default)                      ##
+    ##   13   13   33   34      azetidine, 4-ring                    ##
+    ##   13   13   33   34      pyrrolidine, 5-ring                  ##
+    ##   13   13   33   34      cyclic amine                         ##
+    ##   13   13   33   34      cyclic 1,4-diamine                   ##
+    ##   13   13   35    3      peptide phi' (default)               ##
+    ##   13   13   35    3      N-ethylformamide                     ##
+    ##   13   13   35    3      beta-3-peptide, first theta tors     ##
+    ##   13   13   35   13      proline, CD-N-CA-CB (default)        ##
+    ##   13   13   35   13      proline, CG-CD-N-CA                  ##
+    ##   36   13   35    3      peptide phi'' (default)              ##
+    ##   36   13   35    3      N-methylformamide                    ##
+    ##   13   13   47    0      imidazole, indole, purine (default)  ##
+    ##   13   13   47    0      nucleoside chi                       ##
+    ##   13   13   47   52      nucleoside (default)                 ##
+    ##   13   13   47   52      imidazole, indole, purine            ##
+    ##   29   13   47    0      imidazole, indole, purine (default)  ##
+    ##   29   13   47    0      nucleoside chi                       ##
+    ##   29   13   95   52      nucleoside (default)                 ##
+    ##   29   13   95   52      imidazole, indole, purine            ##
+    ##   13   13   97   13      generic (default)                    ##
+    ##   13   13   97   13      generic                              ##
+    ##   17   15   38    0      aromatic thiol (default)             ##
+    ##   17   15   38    0      aromatic thiol, N-C-S-H              ##
+    ##   13   29   54   42      phosphonates (default)               ##
+    ##   13   29   54   42      dimethyl phosphate                   ##
+    ##   34   35   72   16      diaryl amine (default)               ##
+    ##   34   35   72   16      aniline-like                         ##
+    ##   34   35   72   29      diaryl amine (default)               ##
+    ##   34   35   72   29      aniline-like                         ##
+    ##   13   40   40   37      diene (default)                      ##
+    ##   13   40   40   37      2-methyl-1,3-butadiene               ##
+    ##    0   46   72    0      generic (default)                    ##
+    ##    0   46   72    0      generic                              ##
+    ##    0   47   72    0      generic (default)                    ##
+    ##    0   47   72    0      generic                              ##
+    ##    0   47   74    0      generic (default)                    ##
+    ##    0   47   74    0      generic                              ##
+    ##    0   47   74    0      generic                              ##
+    ##    0   51   72    0      generic (default)                    ##
+    ##    0   51   72    0      HA-CR-NB-?? or N?-CR-NB-??           ##
+    ##    0   72   77    0      generic (default)                    ##
+    ##    0   72   77    0      biphenyl-like, N-C-C-C               ##
+    ##                                                               ##
+    ###################################################################
+
+
+torsion       0    2    2    2     -2.500 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       0    2    2    6     -2.500 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       1    2    2    2     -2.000 0.0 1   0.700 180.0 2   3.000 0.0 3
+torsion       1    2    2    6     -2.000 0.0 1   0.700 180.0 2   3.000 0.0 3
+torsion       2    2    2    2     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       2    2    2    6     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       2    2    2   10     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       2    2    2   13     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       2    2    2   65     -2.000 0.0 1   0.500 180.0 2   3.250 0.0 3
+torsion       6    2    2    6     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       6    2    2   65     -2.000 0.0 1   0.500 180.0 2   3.250 0.0 3
+torsion      10    2    2   10     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       2    2    5    7      0.300 0.0 1   0.000 180.0 2   1.300 0.0 3
+torsion       6    2    5    7      0.300 0.0 1   0.000 180.0 2   1.300 0.0 3
+torsion      10    2    5    7      0.300 0.0 1   0.000 180.0 2   1.300 0.0 3
+torsion       0    2   10    2     -2.500 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       2    2   10    2     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       2    2   13    2     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       6    2   20    2     -7.400 0.0 1   3.000 180.0 2   1.800 0.0 3
+torsion       6    2   20    6     -8.400 0.0 1   3.000 180.0 2   1.800 0.0 3
+torsion       4    3    3    4      1.600 0.0 1   3.200 180.0 2   0.000 0.0 3
+torsion       4    3    3   13      0.000 0.0 1   0.500 180.0 2   0.000 0.0 3
+torsion       4    3    3   24      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3    3   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+#torsion      4    3    3   36      0.000 0.0 1   0.200 180.0 2   0.000 0.0 3
+torsion      13    3    3   13      0.700 0.0 1  -1.500 180.0 2   0.000 0.0 3
+torsion      13    3    3   24     -0.500 0.0 1   0.200 180.0 2   0.000 0.0 3
+torsion      13    3    3   46      0.800 0.0 1  -0.760 180.0 2   0.000 0.0 3
+torsion      24    3    3   46     -0.900 0.0 1   0.300 180.0 2   0.000 0.0 3
+torsion      46    3    3   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+#torsion     36    3    3   36      0.800 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       3    3    5    7      3.000 0.0 1   5.500 180.0 2   0.000 0.0 3
+torsion       4    3    5    7      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion      13    3    5    7      1.500 0.0 1   5.500 180.0 2   0.000 0.0 3
+#torsion     13    3    5    7      3.200 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      24    3    5    7     -2.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion      46    3    5    7      1.500 0.0 1   5.500 180.0 2   0.000 0.0 3
+torsion      48    3    5    7      4.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion       1    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       1    3   13   46      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
+torsion       3    3   13   46      0.000 0.0 1   0.000 180.0 2   0.085 0.0 3
+torsion       4    3   13    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+#torsion      4    3   13   13      0.000 0.0 1   1.166 180.0 2   0.000 0.0 3
+#torsion      4    3   13   13      0.000 0.0 1   0.546 180.0 2   0.000 0.0 3
+#torsion      4    3   13   13     -0.750 0.0 1  -0.550 180.0 2  -0.250 0.0 3
+#torsion      4    3   13   13     -0.277 0.0 1   1.228 180.0 2  -0.694 0.0 3
+#torsion      4    3   13   13     -1.000 0.0 1  -1.900 180.0 2  -0.900 0.0 3
+torsion       4    3   13   21     -0.650 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   13   44      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
+torsion       4    3   13   24      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   13   48      0.000 0.0 1   0.546 180.0 2   0.000 0.0 3
+torsion       5    3   13   13      0.000 0.0 1   1.412 180.0 2   0.000 0.0 3
+#torsion      5    3   13   13      1.000 0.0 1   0.546 180.0 2   0.450 0.0 3
+torsion       5    3   13   44      5.260 0.0 1   0.820 180.0 2   0.000 0.0 3
+torsion       5    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      13    3   13   13      1.454 0.0 1  -0.144 180.0 2  -0.775 0.0 3
+torsion      13    3   13   46      0.000 0.0 1   0.000 180.0 2   0.275 0.0 3
+torsion      20    3   13   13      0.000 0.0 1   0.000 180.0 2  -0.553 0.0 3
+torsion      20    3   13   46      0.000 0.0 1   0.000 180.0 2   0.132 0.0 3
+torsion      21    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      21    3   13   46      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
+torsion      24    3   13   13      1.173 0.0 1   0.189 180.0 2  -1.200 0.0 3
+#torsion     35    3   13   13      3.250 0.0 1  -0.402 180.0 2  -0.136 0.0 3
+#torsion     35    3   13   13      3.260 0.0 1   0.440 180.0 2   0.600 0.0 3
+torsion      24    3   13   21      0.650 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      24    3   13   24      1.816 0.0 1   1.222 180.0 2   1.581 0.0 3
+torsion      24    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      46    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      46    3   13   46      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
+torsion      48    3   13   46      0.000 0.0 1   0.000 180.0 2   0.275 0.0 3
+torsion      52    3   13   13      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
+torsion      52    3   13   44      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
+torsion      52    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      65    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      65    3   13   46      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
+torsion     107    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   20   13      0.000 0.0 1   5.124 180.0 2   0.000 0.0 3
+#torsion      4    3   29   13      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion       4    3   20   48      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion      13    3   20   13      4.669 0.0 1   5.124 180.0 2   0.000 0.0 3
+torsion      13    3   20   48      1.500 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion      24    3   20   13     -2.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion      46    3   20   13      4.669 0.0 1   5.124 180.0 2   0.000 0.0 3
+torsion      48    3   20   13      4.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion       3    3   24   13      0.400 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion       3    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion       4    3   24    5      0.000 0.0 1   6.603 180.0 2   0.000 0.0 3
+torsion       4    3   24   13      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       4    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion       4    3   24   47      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       4    3   24   48      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       4    3   24   91      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       5    3   24   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       5    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      13    3   24    5      4.542 0.0 1   6.603 180.0 2   1.045 0.0 3
+torsion      13    3   24   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      13    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      13    3   24   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      20    3   24   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      20    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      24    3   24    3      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      24    3   24   13      4.600 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      24    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      46    3   24   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      46    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      47    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      48    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      48    3   24   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      48    3   24   84      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      48    3   24   87      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      84    3   24   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      84    3   24   84      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      84    3   24   87      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      87    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      87    3   24   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      87    3   24   84      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      87    3   24   87      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       0    3   47   13      0.900 0.0 1   0.230 180.0 2  -0.505 0.0 3
+torsion       4    3   47   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   47   47      2.500 0.0 1   6.000 180.0 2   0.000 0.0 3
+torsion       5    3   47   47      3.200 0.0 1  -3.000 180.0 2   0.000 0.0 3
+torsion      24    3   47   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      24    3   47   47      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion     107    3   47   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion     107    3   47   47      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
+torsion       5    3   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
+torsion      13    3   48   48      0.000 0.0 1   0.200 180.0 2   0.000 0.0 3
+torsion      20    3   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
+torsion      24    3   48   48      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
+torsion      46    3   48   48      0.000 0.0 1   0.200 180.0 2   0.000 0.0 3
+torsion       0    3   50   13      0.900 0.0 1   0.230 180.0 2  -0.505 0.0 3
+torsion       4    3   50   47      2.500 0.0 1   6.000 180.0 2   0.000 0.0 3
+torsion       5    3   50   47      3.200 0.0 1  -3.000 180.0 2   0.000 0.0 3
+torsion      13    3   50   47      0.800 0.0 1  -3.000 180.0 2   0.000 0.0 3
+torsion      13    3   56    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      13    3   56   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      46    3   56    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      46    3   56   45      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion       0    3   60    0      0.000 0.0 1   7.000 180.0 2   0.000 0.0 3
+torsion       4    3   60    0      0.000 0.0 1   7.000 180.0 2   0.000 0.0 3
+torsion       4    3   82    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   82   57      2.000 0.0 1   1.000 180.0 2   0.000 0.0 3
+torsion       4    3   82   61      0.000 0.0 1   1.000 180.0 2   0.000 0.0 3
+torsion      82    3   82   57     -2.000 0.0 1   1.000 180.0 2   0.000 0.0 3
+torsion      82    3   82   61      0.000 0.0 1   1.000 180.0 2   0.000 0.0 3
+torsion       4    3   84   20     -0.750 0.0 1   1.500 180.0 2   0.000 0.0 3
+torsion       4    3   84   87      0.750 0.0 1   1.500 180.0 2   0.000 0.0 3
+torsion      84    3   84   20      0.000 0.0 1   1.500 180.0 2   0.000 0.0 3
+torsion      84    3   84   87      0.000 0.0 1   1.500 180.0 2   0.000 0.0 3
+torsion      48    3   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion       0    3   87    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       4    3   87   84      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
+torsion       4    3   87   87      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
+torsion      24    3   87   84      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
+torsion      24    3   87   87      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
+torsion       4    3  107   13      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      13    3  107   13      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion       4    3  109  109      2.500 0.0 1   6.000 180.0 2   0.000 0.0 3
+torsion       5    3  109  109      3.200 0.0 1  -3.000 180.0 2   0.000 0.0 3
+torsion       0    4  106    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   10    2      0.300 0.0 1   0.000 180.0 2   0.500 0.0 3
+torsion       7    5   10    6      0.300 0.0 1   0.000 180.0 2   0.500 0.0 3
+torsion       7    5   13    2      0.000 0.0 1   0.000 180.0 2   0.200 0.0 3
+torsion       7    5   13    6      0.000 0.0 1   0.000 180.0 2   0.200 0.0 3
+torsion       7    5   13   13     -0.356 0.0 1  -0.174 180.0 2   0.492 0.0 3
+#torsion      7    5   13   13      4.478 0.0 1  -2.175 180.0 2   0.000 0.0 3
+#torsion      7    5   13   13      2.674 0.0 1  -2.883 180.0 2   1.026 0.0 3
+torsion       7    5   13   46      0.000 0.0 1   0.000 180.0 2   0.352 0.0 3
+#torsion      7    5   13   36     -2.589 0.0 1  -1.123 180.0 2   0.270 0.0 3
+#torsion      7    5   13   36      0.000 0.0 1   0.000 180.0 2   0.476 0.0 3
+torsion       7    5   13   47     -0.900 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   13   48     -0.900 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   13   50     -0.900 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   44   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+torsion       7    5   44   45      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+torsion       7    5   24    3      5.519 0.0 1  -6.700 180.0 2   0.581 0.0 3
+torsion       7    5   24   45      2.722 0.0 1  -5.154 180.0 2   0.000 0.0 3
+torsion       7    5   47   47      0.000 0.0 1   1.682 180.0 2   0.000 0.0 3
+torsion       7    5   48   48      0.000 0.0 1   1.682 180.0 2   0.000 0.0 3
+torsion       7    5   51   20     -1.257 0.0 1  -1.806 180.0 2   0.003 0.0 3
+torsion       7    5   56    3      3.000 0.0 1   3.000 180.0 2   0.000 0.0 3
+torsion       7    5   64    4      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   64    5      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   79   13     -0.750 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   79   23      0.750 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   79   48      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   13   13    3     -4.344 0.0 1  -1.714 180.0 2   0.000 0.0 3
+torsion       0   13   13   13      1.711 0.0 1  -0.500 180.0 2   0.663 0.0 3
+#torsion      0   13   13   13     -1.336 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   13   13   24      1.428 0.0 1   0.086 180.0 2   0.029 0.0 3
+torsion       1   13   13    1     -2.500 0.0 1   0.000 180.0 2   0.250 0.0 3
+torsion       1   13   13    5      0.000 0.0 1   0.000 180.0 2   0.540 0.0 3
+torsion       1   13   13   13      0.300 0.0 1  -0.400 180.0 2   0.400 0.0 3
+torsion       1   13   13   46      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
+torsion       3   13   13    3     -0.550 0.0 1   0.000 180.0 2   1.000 0.0 3
+#torsion      3   13   13    3      0.800 0.0 1   0.000 180.0 2   0.900 0.0 3
+torsion       3   13   13    5     -6.180 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       3   13   13   13     -2.060 0.0 1  -0.313 180.0 2   0.315 0.0 3
+#torsion      3   13   13   13     -3.185 0.0 1  -0.825 180.0 2   0.493 0.0 3
+#torsion      3   13   13   13     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
+torsion       3   13   13   15     -4.344 0.0 1  -1.714 180.0 2   0.000 0.0 3
+torsion       3   13   13   16     -4.344 0.0 1  -1.714 180.0 2   0.000 0.0 3
+torsion       3   13   13   24     -9.000 0.0 1   2.000 180.0 2   0.800 0.0 3
+torsion       3   13   13   46      0.000 0.0 1   0.000 180.0 2  -0.100 0.0 3
+#torsion      3   13   13   36      0.000 0.0 1   0.000 180.0 2   0.074 0.0 3
+#torsion      3   13   13   36      0.000 0.0 1   0.000 180.0 2  -0.076 0.0 3
+torsion       3   13   13   48     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
+torsion       3   13   13   80     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
+torsion       5   13   13    5      9.508 0.0 1   0.000 180.0 2   0.000 0.0 3
+#torsion      5   13   13    5     12.234 0.0 1   0.000 180.0 2   0.000 0.0 3
+#torsion      5   13   13    5      9.066 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       5   13   13   13     -1.552 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       5   13   13   20      4.319 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       5   13   13   44      8.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       5   13   13   24      6.280 0.0 1  -1.467 180.0 2   2.030 0.0 3
+torsion       5   13   13   46      0.000 0.0 1   0.000 180.0 2   0.468 0.0 3
+torsion      13   13   13   13      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
+#torsion   13   13   13   13  6.622 0. 1 0.948 180. 2 -1.388 0. 3 -2.118 180. 4
+torsion      13   13   13   15      1.262 0.0 1  -0.198 180.0 2   0.465 0.0 3
+torsion      13   13   13   16      2.619 0.0 1  -0.620 180.0 2   0.258 0.0 3
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+torsion      19   13   13   46      0.000 0.0 1   0.000 180.0 2   0.366 0.0 3
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+torsion      48   48   48   55   0.0 0. 1  1.62 180. 2  0.0 0. 3  -0.44 180. 4
+torsion      48   48   48   60      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      48   48   48   65      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      48   48   48   66      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      48   48   48   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      48   48   48  109      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      49   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      49   48   48   50      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      49   48   48   60      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      49   48   48   65      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      49   48   48   66      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      49   48   48   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      49   48   48  109      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      56   48   48   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      48   48   50   46      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
+torsion      48   48   50   47      1.241 0.0 1   3.353 180.0 2  -0.286 0.0 3
+torsion      56   48   50   46      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
+torsion      56   48   50   47      1.241 0.0 1   3.353 180.0 2  -0.286 0.0 3
+torsion      48   48   53   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      48   48   53   54      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   48   55   45      0.000 0.0 1   2.030 180.0 2   0.000 0.0 3
+torsion      48   48   55   45      0.000 0.0 1   3.900 180.0 2   0.000 0.0 3
+torsion      55   48   55   13      0.000 0.0 1   7.936 180.0 2   0.000 0.0 3
+torsion      55   48   55   45      0.000 0.0 1   3.900 180.0 2   0.000 0.0 3
+torsion      60   48   55   45      0.000 0.0 1   2.030 180.0 2   0.000 0.0 3
+torsion       0   48   56    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      48   48   56   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      49   48   56   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   48   60    0      0.000 0.0 1   7.000 180.0 2   0.000 0.0 3
+torsion       0   48   79   23      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      48   48   79   13      0.000 0.0 1  -0.900 180.0 2   0.000 0.0 3
+torsion      48   48   79   24      1.656 0.0 1  -0.768 180.0 2  -0.117 0.0 3
+torsion      48   48   86   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      48   48   86   56      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      48   48   86   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      49   48   86   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      49   48   86   56      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      49   48   86   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      56   48   86   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      56   48   86   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      49   48   88   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      56   48  101   13      0.000 0.0 1   3.651 180.0 2   0.000 0.0 3
+torsion      48   48  102  103      0.000 0.0 1   1.150 180.0 2   0.000 0.0 3
+torsion      48   48  109   13      0.205 0.0 1  -0.531 180.0 2   0.000 0.0 3
+torsion      48   48  109   46      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
+torsion      48   48  109  109      1.241 0.0 1   3.353 180.0 2  -0.286 0.0 3
+torsion       0   50   50   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       3   50   50    3      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      13   50   50   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+torsion      13   50   50   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+torsion      13   50   50   47      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
+#torsion     13   40   40   37      0.900 0.0 1   0.230 180.0 2  -0.505 0.0 3
+torsion      46   50   50   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+torsion      46   50   50   47      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
+torsion      47   50   50   47      1.423 0.0 1   4.055 180.0 2   0.858 0.0 3
+torsion      13   50  109   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+torsion      13   50  109  109      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
+torsion      46   50  109   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+torsion      46   50  109   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+torsion      46   50  109  109      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
+torsion      47   50  109   13      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
+torsion      47   50  109   46      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
+torsion      47   50  109  109      1.423 0.0 1   4.055 180.0 2   0.858 0.0 3
+torsion      13   53   82   61      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
+torsion      48   53   82   61      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
+torsion      45   55   59    0      0.000 0.0 1   2.030 180.0 2   0.000 0.0 3
+torsion      13   56   56   13      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      13   56   56   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      48   56   56   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   56   59    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   56   59   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   56   60    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   56   62    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
+torsion       0   56   82    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+#torsion      0   46   72    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
+torsion      48   56   86   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      48   56   86   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   57   60    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      45   57   60    0      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion       0   57   61    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
+torsion       0   57   62    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
+torsion       0   57   81    0      0.000 0.0 1   3.050 180.0 2   0.000 0.0 3
+torsion       0   57   82    0      0.000 0.0 1   4.650 180.0 2   0.000 0.0 3
+#torsion      0   47   72    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
+torsion       0   57   82   49      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
+torsion      45   57   82    0      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion       0   57   84    0      0.000 0.0 1   2.800 180.0 2   0.000 0.0 3
+#torsion      0   47   74    0      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+#torsion      0   47   74    0      0.000 0.0 1   3.000 180.0 2   0.000 0.0 3
+torsion      45   57   84    0      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion      61   57   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      84   57   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion       0   60   60    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   60   61    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   60   80    0      0.000 0.0 1   3.350 180.0 2   0.000 0.0 3
+torsion       0   60   81    0      0.000 0.0 1   6.000 180.0 2   0.000 0.0 3
+torsion       0   60   87    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      48   60   87   84      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      60   60   87   84      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   61   61    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
+torsion       0   61   62    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
+torsion       0   61   82    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+#torsion      0   51   72    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
+torsion       0   61   82   49      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
+torsion      83   61   82   16      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      88   61   82   16      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      88   61   82   20      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   61   83    0      0.000 0.0 1   4.800 180.0 2   0.000 0.0 3
+torsion      82   61   83   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      82   61   83   84      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   61   84    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
+torsion       0   61   88    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      82   61   88   84      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   80   84    0      0.000 0.0 1  13.050 180.0 2   0.000 0.0 3
+torsion       0   82   84    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      16   82   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      20   82   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      57   82   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      61   82   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion       0   82   87    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+#torsion      0   72   77    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion       0   83   84    0      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
+torsion       0   83   84   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
+torsion      49   83   84    0      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
+torsion      49   83   84   16      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
+torsion      49   83   84   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
+torsion      61   83   84   16      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      61   83   84   20      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      61   83   84   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   83   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      61   83   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      61   83   87    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      84   83   87    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion       0   84   84    0      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
+torsion       0   84   84   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
+torsion      16   84   84   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
+torsion      49   84   84   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
+torsion       0   84   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      16   84   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      20   84   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      57   84   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion       0   84   87    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   84   87   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      49   84   87   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   84   88   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      16   84   88   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
+torsion      16   84   88   61      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      20   84   88   61      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      49   84   88    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      49   84   88   61      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion      48   86   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      48   86   86   56      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      48   86   87    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      48   86   88    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      48   86   88   61      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      56   86   88    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion       0   87   87   20      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion       0   87   87   57      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion       0   87   87   87      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      49   87   87   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       4   89   90   13      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       4   89   90   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion       4   89   90   48      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       4   89   90   91      0.000 0.0 1  20.000 180.0 2   0.000 0.0 3
+torsion      91   89   90   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      91   89   90   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      91   89   90   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      91   89   90   91      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       0   89   91    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4   89   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4   89   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      90   89   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      90   89   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   90   91    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   90   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   90   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   91   91    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   91   91   24      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      13   91   91   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      13   91   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      46   91   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      46   91   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      91   91   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0  109  109    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      13  109  109   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      13  109  109   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      13  109  109   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      13  109  109   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      13  109  109  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      46  109  109   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      46  109  109   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      46  109  109   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      46  109  109  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      48  109  109   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      48  109  109   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      48  109  109  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      50  109  109   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      50  109  109  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion     109  109  109  109      1.423 0.0 1   4.055 180.0 2   0.858 0.0 3
+
+
+    ################################################################
+    ##                                                            ##
+    ##  Additional Torsional Parameter Values Used with OPLS-AA   ##
+    ##                                                            ##
+    ##  The torsions listed below were added to official OPLS-AA  ##
+    ##  to complete the set needed for proteins; the values were  ##
+    ##  obtained by analogy from the closest OPLS-AA torsions;    ##
+    ##  most of the added values are for HIP or N-terminal AAs;   ##
+    ##                                                            ##
+    ################################################################
+
+
+torsion      24    3   13   53      1.816 0.0 1   1.222 180.0 2   1.581 0.0 3
+torsion      52    3   13   24      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
+torsion       3   13   13   53      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       3   13   13   83     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
+torsion       3   13   13   84     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
+torsion       3   13   13   85     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
+torsion       5   13   13   53      6.280 0.0 1  -1.467 180.0 2   2.030 0.0 3
+torsion      15   13   13   53      1.428 0.0 1   0.086 180.0 2   0.029 0.0 3
+torsion      16   13   13   53      1.428 0.0 1   0.086 180.0 2   0.029 0.0 3
+torsion      13   13   13   55      2.732 0.0 1  -0.229 180.0 2   0.485 0.0 3
+torsion      24   13   13   83      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
+torsion      53   13   13   83      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      24   13   13   84      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
+torsion      53   13   13   84      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      24   13   13   85      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
+torsion      46   13   13   85      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
+torsion      53   13   13   85      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       3   13   53   13      1.438 0.0 1  -0.124 180.0 2   0.264 0.0 3
+torsion       3   13   53   54      0.000 0.0 1   0.000 180.0 2   0.347 0.0 3
+torsion      13   13   53   54      0.000 0.0 1   0.000 180.0 2   0.347 0.0 3
+torsion      46   13   55   54      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      13   13   85    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      13   13   85   57      1.700 0.0 1  -0.600 180.0 2   0.000 0.0 3
+torsion      46   13   85    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      55   48   55   54      0.000 0.0 1   3.900 180.0 2   0.000 0.0 3
+torsion       0   48   81    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   57   85    0      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion       0   85   85    0      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
+
+
+    ################################################################
+    ##                                                            ##
+    ##  Additional Torsional Parameter Values Used with OPLS-AA   ##
+    ##                                                            ##
+    ##  The torsions listed below were added to official OPLS-AA  ##
+    ##  to complete the values needed for selected organics       ##
+    ##                                                            ##
+    ################################################################
+
+
+torsion      13   13   13   20      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
+torsion      13   13   13   47      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
+
+
+      ########################################
+      ##                                    ##
+      ##  Atomic Partial Charge Parameters  ##
+      ##                                    ##
+      ########################################
+
+
+charge        1              -0.2200
+charge        2               0.2200
+charge        3               0.5500
+charge        4              -0.5000
+charge        5              -0.5800
+charge        6               0.0800
+charge        7               0.4500
+charge        8               0.0000
+charge        9               0.0000
+charge       10               0.0000
+charge       11               0.0000
+charge       12               0.0000
+charge       13               0.0000
+charge       14               0.0000
+charge       15               0.0000
+charge       16               0.0000
+charge       17               0.0000
+charge       18               0.0000
+charge       19               0.0000
+charge       20              -0.7000
+charge       21               0.4350
+charge       22               0.2650
+charge       23               0.2650
+charge       24              -0.4700
+charge       25              -0.4500
+charge       26              -0.4700
+charge       27              -0.3000
+charge       28               0.2350
+charge       29               0.2700
+charge       30               0.1800
+charge       31               0.1800
+charge       32               0.2350
+charge       33               0.2350
+charge       34               0.3000
+charge       35               0.3000
+charge       36              -0.4300
+charge       37               0.2800
+charge       38               0.1500
+charge       39               0.2650
+charge       40               0.2650
+charge       41              -0.5000
+charge       42               0.2500
+charge       43               0.2500
+charge       44               0.5000
+charge       45              -0.2500
+charge       46               0.4200
+charge       47              -0.1400
+charge       48               0.2480
+charge       49              -0.0620
+charge       50               0.1390
+charge       51              -0.4590
+charge       52               0.1600
+charge       53              -0.5000
+charge       54              -0.5700
+charge       55               0.5000
+charge       56               0.2850
+charge       57               0.0000
+charge       58               0.0000
+charge       59               0.0000
+charge       60               0.0000
+charge       61               0.0000
+charge       62               0.0000
+charge       63              -0.8340
+charge       64               0.4170
+charge       65               0.0000
+charge       66               0.5200
+charge       67              -1.0400
+charge       68              -0.8220
+charge       69               0.4110
+charge       70               0.0000
+charge       71               0.5110
+charge       72              -1.0220
+charge       73               0.0000
+charge       74               0.2410
+charge       75              -0.2410
+charge       76              -0.8200
+charge       77               0.4100
+charge       78              -1.0200
+charge       79               0.3400
+charge       80              -0.1800
+charge       81              -0.1200
+charge       82              -0.0600
+charge       83              -0.2400
+charge       84               0.0000
+charge       85               0.0600
+charge       86               0.0000
+charge       87              -0.1150
+charge       88              -0.2300
+charge       89               0.1150
+charge       90              -0.1150
+charge       91               0.1150
+charge       92               0.0000
+charge       93              -0.0650
+charge       94              -0.0050
+charge       95              -0.1150
+charge       96              -0.6830
+charge       97               0.4180
+charge       98               0.0400
+charge       99               0.1450
+charge      100               0.2050
+charge      101               0.2650
+charge      102               0.1263
+charge      103               0.5323
+charge      104              -0.6351
+charge      105               0.4286
+charge      106              -0.2057
+charge      107               0.0825
+charge      108               0.1500
+charge      109              -0.5850
+charge      110               0.4350
+charge      111              -0.7000
+charge      112               0.4350
+charge      113              -0.7300
+charge      114               0.4650
+charge      115               0.1450
+charge      116               0.2050
+charge      117               0.2650
+charge      118               0.0600
+charge      119              -0.1700
+charge      120               0.0000
+charge      121              -0.2850
+charge      122              -0.4000
+charge      123               0.1100
+charge      124               0.1400
+charge      125               0.1700
+charge      126               0.2000
+charge      127               0.0300
+charge      128              -0.4000
+charge      129              -0.7000
+charge      130               0.4350
+charge      131               0.2000
+charge      132               0.1000
+charge      133               0.2650
+charge      134               0.1000
+charge      135               0.3000
+charge      136               0.1000
+charge      137               0.3650
+charge      138               0.1000
+charge      139               0.4000
+charge      140               0.4650
+charge      141               0.0850
+charge      142              -0.3350
+charge      143              -0.4700
+charge      144              -0.4350
+charge      145              -0.2175
+charge      146               0.1550
+charge      147               0.2350
+charge      148               0.0600
+charge      149               0.1200
+charge      150               0.1800
+charge      151               0.0375
+charge      152               0.0975
+charge      153               0.1575
+charge      154               0.2175
+charge      155               0.0375
+charge      156               0.0975
+charge      157               0.1575
+charge      158               0.2175
+charge      159               0.0000
+charge      160               0.2000
+charge      161               0.2600
+charge      162               0.3200
+charge      163              -0.0550
+charge      164              -0.3200
+charge      165               0.0800
+charge      166               0.1400
+charge      167               0.2000
+charge      168              -0.1200
+charge      169               0.0050
+charge      170               0.1025
+charge      171               0.1400
+charge      172               0.2000
+charge      173               0.7000
+charge      174               0.5650
+charge      175               0.5850
+charge      176               0.6150
+charge      177               0.5000
+charge      178              -0.5000
+charge      179              -0.7600
+charge      180              -0.5000
+charge      181              -0.1400
+charge      182               0.3800
+charge      183               0.3000
+charge      184               0.0200
+charge      185              -0.1100
+charge      186               0.0800
+charge      187              -0.0500
+charge      188               0.0100
+charge      189               0.1420
+charge      190              -0.3900
+charge      191              -0.5420
+charge      192               0.3330
+charge      193              -0.4900
+charge      194               0.4200
+charge      195              -0.4200
+charge      196               0.3700
+charge      197               0.0600
+charge      198              -0.1200
+charge      199              -0.0600
+charge      200               0.0000
+charge      201               0.0600
+charge      202               0.0350
+charge      203               0.3950
+charge      204              -0.4300
+charge      205               0.1800
+charge      206              -0.1800
+charge      207              -0.3850
+charge      208               0.0850
+charge      209               0.5200
+charge      210              -0.4400
+charge      211              -0.5300
+charge      212               0.4500
+charge      213               0.7000
+charge      214              -0.8000
+charge      215              -0.2800
+charge      216              -0.2200
+charge      217              -0.1600
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+charge      220              -0.4500
+charge      221               0.0000
+charge      222               0.4700
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+charge      226              -0.0200
+charge      227               0.1000
+charge      228              -0.0900
+charge      229              -0.4000
+charge      230              -0.3000
+charge      231               0.0000
+charge      232               0.3500
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+charge      234               0.1300
+charge      235               0.1900
+charge      236               0.2500
+charge      237               0.3100
+charge      238               0.2300
+charge      239               0.1700
+charge      240               0.1100
+charge      241               0.0900
+charge      242               0.1500
+charge      243              -0.8000
+charge      244               0.4600
+charge      245               0.6400
+charge      246              -0.7000
+charge      247               0.4400
+charge      248               0.2000
+charge      249              -0.1100
+charge      250               0.1900
+charge      251              -0.0500
+charge      252              -0.2000
+charge      253               0.3100
+charge      254              -0.4600
+charge      255               0.3600
+charge      256              -0.8500
+charge      257               0.3700
+charge      258              -0.1500
+charge      259               0.1000
+charge      260              -0.0400
+charge      261               0.1000
+charge      262              -0.6000
+charge      263               0.5000
+charge      264              -0.5100
+charge      265               0.4500
+charge      266              -0.0700
+charge      267               0.0800
+charge      268               0.4100
+charge      269              -0.4000
+charge      270               0.3600
+charge      271              -0.4200
+charge      272               0.1000
+charge      273               0.1000
+charge      274              -0.1400
+charge      275               0.0800
+charge      276              -0.5600
+charge      277               0.5500
+charge      278              -0.5400
+charge      279               0.4600
+charge      280              -0.0600
+charge      281               0.1000
+charge      282               0.3800
+charge      283              -0.4800
+charge      284              -0.7900
+charge      285               0.3850
+charge      286               0.3550
+charge      287               0.1000
+charge      288               0.1000
+charge      289              -0.5300
+charge      290               0.2200
+charge      291              -0.5500
+charge      292               0.3800
+charge      293               0.1500
+charge      294               0.4400
+charge      295              -0.4900
+charge      296               0.2000
+charge      297              -0.5000
+charge      298               0.2000
+charge      299              -0.8100
+charge      300               0.3850
+charge      301               0.3550
+charge      302               0.2000
+charge      303               0.3500
+charge      304              -0.5600
+charge      305               0.4600
+charge      306              -0.5100
+charge      307               0.3400
+charge      308               0.1200
+charge      309               0.5200
+charge      310               0.3800
+charge      311              -0.8000
+charge      312               0.4000
+charge      313              -0.5100
+charge      314              -0.0100
+charge      315               0.1200
+charge      316              -0.0100
+charge      317               0.1400
+charge      318              -0.0100
+charge      319               0.1300
+charge      320              -0.6400
+charge      321               0.6500
+charge      322              -0.7400
+charge      323               0.6600
+charge      324              -0.0600
+charge      325               0.1000
+charge      326               0.4900
+charge      327              -0.3000
+charge      328               0.4800
+charge      329              -0.8100
+charge      330               0.4600
+charge      331               0.4300
+charge      332               0.1400
+charge      333               0.1400
+charge      334               0.0100
+charge      335               0.1600
+charge      336               0.7800
+charge      337              -0.6600
+charge      338              -0.4300
+charge      339               0.2000
+charge      340               0.1800
+charge      341              -0.0600
+charge      342               0.1200
+charge      343              -1.0000
+charge      344              -1.0000
+charge      345              -1.0000
+charge      346              -1.0000
+charge      347               1.0000
+charge      348               1.0000
+charge      349               1.0000
+charge      350               1.0000
+charge      351               1.0000
+charge      352               1.0000
+charge      353               2.0000
+charge      354               2.0000
+charge      355               2.0000
+charge      356               2.0000
+charge      357              -0.4000
+charge      358               0.1000
+charge      359              -0.9000
+charge      360              -0.2000
+charge      361               0.0600
+charge      362              -0.9800
+charge      363              -1.0700
+charge      364               0.1900
+charge      365               0.5100
+charge      366              -0.8200
+charge      367              -0.3000
+charge      368               0.0700
+charge      369              -1.3100
+charge      370               0.4000
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+charge      373               0.0000
+charge      374               0.0700
+charge      375              -0.9800
+charge      376              -1.3000
+charge      377               0.3000
+charge      378               2.5000
+charge      379              -0.2500
+charge      380              -0.8650
+charge      381               1.6200
+charge      382              -0.9200
+charge      383              -0.6000
+charge      384               0.3000
+charge      385              -0.0300
+charge      386               1.9200
+charge      387              -1.1200
+charge      388              -0.7000
+charge      389               0.4400
+charge      390              -0.1000
+charge      391               1.6200
+charge      392              -0.9700
+charge      393              -0.6300
+charge      394               0.2800
+charge      395              -0.0200
+charge      396              -0.5100
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+charge      399               0.3200
+charge      400               0.0200
+charge      401              -0.0400
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+charge      403               0.1200
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+charge      406               0.5100
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+charge      408              -0.3300
+charge      409               0.1600
+charge      410               0.0300
+charge      411               0.6350
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+charge      414              -0.2150
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+charge      416              -0.6800
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+charge      474              -0.6890
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+charge      477               0.1970
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+charge      479               0.3780
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+charge      481              -0.0090
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+charge      495               0.0720
+charge      496               0.1500
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+charge      571               0.1010
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+charge      578              -0.2990
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+charge      587              -0.5990
+charge      588               0.3920
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+charge      590               0.0200
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+charge      592               0.3470
+charge      593              -0.1960
+charge      594               0.0320
+charge      595               0.1460
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+charge      612              -0.1080
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+charge      905              -0.2500
+charge      906               0.0880
+
+
+      ########################################
+      ##                                    ##
+      ##  Biopolymer Atom Type Conversions  ##
+      ##                                    ##
+      ########################################
+
+
+biotype       1    N       "Glycine"                         180
+biotype       2    CA      "Glycine"                         165
+biotype       3    C       "Glycine"                         177
+biotype       4    HN      "Glycine"                         183
+biotype       5    O       "Glycine"                         178
+biotype       6    HA      "Glycine"                          85
+biotype       7    N       "Alanine"                         180
+biotype       8    CA      "Alanine"                         166
+biotype       9    C       "Alanine"                         177
+biotype      10    HN      "Alanine"                         183
+biotype      11    O       "Alanine"                         178
+biotype      12    HA      "Alanine"                          85
+biotype      13    CB      "Alanine"                          80
+biotype      14    HB      "Alanine"                          85
+biotype      15    N       "Valine"                          180
+biotype      16    CA      "Valine"                          166
+biotype      17    C       "Valine"                          177
+biotype      18    HN      "Valine"                          183
+biotype      19    O       "Valine"                          178
+biotype      20    HA      "Valine"                           85
+biotype      21    CB      "Valine"                           82
+biotype      22    HB      "Valine"                           85
+biotype      23    CG1     "Valine"                           80
+biotype      24    HG1     "Valine"                           85
+biotype      25    CG2     "Valine"                           80
+biotype      26    HG2     "Valine"                           85
+biotype      27    N       "Leucine"                         180
+biotype      28    CA      "Leucine"                         166
+biotype      29    C       "Leucine"                         177
+biotype      30    HN      "Leucine"                         183
+biotype      31    O       "Leucine"                         178
+biotype      32    HA      "Leucine"                          85
+biotype      33    CB      "Leucine"                          81
+biotype      34    HB      "Leucine"                          85
+biotype      35    CG      "Leucine"                          82
+biotype      36    HG      "Leucine"                          85
+biotype      37    CD1     "Leucine"                          80
+biotype      38    HD1     "Leucine"                          85
+biotype      39    CD2     "Leucine"                          80
+biotype      40    HD2     "Leucine"                          85
+biotype      41    N       "Isoleucine"                      180
+biotype      42    CA      "Isoleucine"                      166
+biotype      43    C       "Isoleucine"                      177
+biotype      44    HN      "Isoleucine"                      183
+biotype      45    O       "Isoleucine"                      178
+biotype      46    HA      "Isoleucine"                       85
+biotype      47    CB      "Isoleucine"                       82
+biotype      48    HB      "Isoleucine"                       85
+biotype      49    CG1     "Isoleucine"                       80
+biotype      50    HG1     "Isoleucine"                       85
+biotype      51    CG2     "Isoleucine"                       81
+biotype      52    HG2     "Isoleucine"                       85
+biotype      53    CD      "Isoleucine"                       80
+biotype      54    HD      "Isoleucine"                       85
+biotype      55    N       "Serine"                          180
+biotype      56    CA      "Serine"                          166
+biotype      57    C       "Serine"                          177
+biotype      58    HN      "Serine"                          183
+biotype      59    O       "Serine"                          178
+biotype      60    HA      "Serine"                           85
+biotype      61    CB      "Serine"                           99
+biotype      62    HB      "Serine"                           85
+biotype      63    OG      "Serine"                           96
+biotype      64    HG      "Serine"                           97
+biotype      65    N       "Threonine"                       180
+biotype      66    CA      "Threonine"                       166
+biotype      67    C       "Threonine"                       177
+biotype      68    HN      "Threonine"                       183
+biotype      69    O       "Threonine"                       178
+biotype      70    HA      "Threonine"                        85
+biotype      71    CB      "Threonine"                       100
+biotype      72    HB      "Threonine"                        85
+biotype      73    OG1     "Threonine"                        96
+biotype      74    HG1     "Threonine"                        97
+biotype      75    CG2     "Threonine"                        80
+biotype      76    HG2     "Threonine"                        85
+biotype      77    N       "Cysteine (SH)"                   180
+biotype      78    CA      "Cysteine (SH)"                   166
+biotype      79    C       "Cysteine (SH)"                   177
+biotype      80    HN      "Cysteine (SH)"                   183
+biotype      81    O       "Cysteine (SH)"                   178
+biotype      82    HA      "Cysteine (SH)"                    85
+biotype      83    CB      "Cysteine (SH)"                   148
+biotype      84    HB      "Cysteine (SH)"                    85
+biotype      85    SG      "Cysteine (SH)"                   142
+biotype      86    HG      "Cysteine (SH)"                   146
+biotype      87    N       "Cystine (SS)"                    180
+biotype      88    CA      "Cystine (SS)"                    166
+biotype      89    C       "Cystine (SS)"                    177
+biotype      90    HN      "Cystine (SS)"                    183
+biotype      91    O       "Cystine (SS)"                    178
+biotype      92    HA      "Cystine (SS)"                     85
+biotype      93    CB      "Cystine (SS)"                    156
+biotype      94    HB      "Cystine (SS)"                     85
+biotype      95    SG      "Cystine (SS)"                    145
+biotype      96    N       "Cysteine (S-)"                    -1
+biotype      97    CA      "Cysteine (S-)"                    -1
+biotype      98    C       "Cysteine (S-)"                    -1
+biotype      99    HN      "Cysteine (S-)"                    -1
+biotype     100    O       "Cysteine (S-)"                    -1
+biotype     101    HA      "Cysteine (S-)"                    -1
+biotype     102    CB      "Cysteine (S-)"                    -1
+biotype     103    HB      "Cysteine (S-)"                    -1
+biotype     104    SG      "Cysteine (S-)"                    -1
+biotype     105    N       "Proline"                         181
+biotype     106    CA      "Proline"                         188
+biotype     107    C       "Proline"                         177
+biotype     108    O       "Proline"                         178
+biotype     109    HA      "Proline"                          85
+biotype     110    CB      "Proline"                          81
+biotype     111    HB      "Proline"                          85
+biotype     112    CG      "Proline"                          81
+biotype     113    HG      "Proline"                          85
+biotype     114    CD      "Proline"                         187
+biotype     115    HD      "Proline"                          85
+biotype     116    N       "Phenylalanine"                   180
+biotype     117    CA      "Phenylalanine"                   166
+biotype     118    C       "Phenylalanine"                   177
+biotype     119    HN      "Phenylalanine"                   183
+biotype     120    O       "Phenylalanine"                   178
+biotype     121    HA      "Phenylalanine"                    85
+biotype     122    CB      "Phenylalanine"                    94
+biotype     123    HB      "Phenylalanine"                    85
+biotype     124    CG      "Phenylalanine"                    90
+biotype     125    CD      "Phenylalanine"                    90
+biotype     126    HD      "Phenylalanine"                    91
+biotype     127    CE      "Phenylalanine"                    90
+biotype     128    HE      "Phenylalanine"                    91
+biotype     129    CZ      "Phenylalanine"                    90
+biotype     130    HZ      "Phenylalanine"                    91
+biotype     131    N       "Tyrosine"                        180
+biotype     132    CA      "Tyrosine"                        166
+biotype     133    C       "Tyrosine"                        177
+biotype     134    HN      "Tyrosine"                        183
+biotype     135    O       "Tyrosine"                        178
+biotype     136    HA      "Tyrosine"                         85
+biotype     137    CB      "Tyrosine"                         94
+biotype     138    HB      "Tyrosine"                         85
+biotype     139    CG      "Tyrosine"                         90
+biotype     140    CD      "Tyrosine"                         90
+biotype     141    HD      "Tyrosine"                         91
+biotype     142    CE      "Tyrosine"                         90
+biotype     143    HE      "Tyrosine"                         91
+biotype     144    CZ      "Tyrosine"                        108
+biotype     145    OH      "Tyrosine"                        109
+biotype     146    HH      "Tyrosine"                        110
+biotype     147    N       "Tyrosine (O-)"                    -1
+biotype     148    CA      "Tyrosine (O-)"                    -1
+biotype     149    C       "Tyrosine (O-)"                    -1
+biotype     150    HN      "Tyrosine (O-)"                    -1
+biotype     151    O       "Tyrosine (O-)"                    -1
+biotype     152    HA      "Tyrosine (O-)"                    -1
+biotype     153    CB      "Tyrosine (O-)"                    -1
+biotype     154    HB      "Tyrosine (O-)"                    -1
+biotype     155    CG      "Tyrosine (O-)"                    -1
+biotype     156    CD      "Tyrosine (O-)"                    -1
+biotype     157    HD      "Tyrosine (O-)"                    -1
+biotype     158    CE      "Tyrosine (O-)"                    -1
+biotype     159    HE      "Tyrosine (O-)"                    -1
+biotype     160    CZ      "Tyrosine (O-)"                    -1
+biotype     161    OH      "Tyrosine (O-)"                    -1
+biotype     162    N       "Tryptophan"                      180
+biotype     163    CA      "Tryptophan"                      166
+biotype     164    C       "Tryptophan"                      177
+biotype     165    HN      "Tryptophan"                      183
+biotype     166    O       "Tryptophan"                      178
+biotype     167    HA      "Tryptophan"                       85
+biotype     168    CB      "Tryptophan"                       81
+biotype     169    HB      "Tryptophan"                       85
+biotype     170    CG      "Tryptophan"                      441
+biotype     171    CD1     "Tryptophan"                      455
+biotype     172    HD1     "Tryptophan"                       91
+biotype     173    CD2     "Tryptophan"                      442
+biotype     174    NE1     "Tryptophan"                      444
+biotype     175    HE1     "Tryptophan"                      445
+biotype     176    CE2     "Tryptophan"                      443
+biotype     177    CE3     "Tryptophan"                       90
+biotype     178    HE3     "Tryptophan"                       91
+biotype     179    CZ2     "Tryptophan"                       90
+biotype     180    HZ2     "Tryptophan"                       91
+biotype     181    CZ3     "Tryptophan"                       90
+biotype     182    HZ3     "Tryptophan"                       91
+biotype     183    CH2     "Tryptophan"                       90
+biotype     184    HH2     "Tryptophan"                       91
+biotype     185    N       "Histidine (+)"                   180
+biotype     186    CA      "Histidine (+)"                   166
+biotype     187    C       "Histidine (+)"                   177
+biotype     188    HN      "Histidine (+)"                   183
+biotype     189    O       "Histidine (+)"                   178
+biotype     190    HA      "Histidine (+)"                    85
+biotype     191    CB      "Histidine (+)"                   446
+biotype     192    HB      "Histidine (+)"                    85
+biotype     193    CG      "Histidine (+)"                   451
+biotype     194    ND1     "Histidine (+)"                   453
+biotype     195    HD1     "Histidine (+)"                   454
+biotype     196    CD2     "Histidine (+)"                   451
+biotype     197    HD2     "Histidine (+)"                    91
+biotype     198    CE1     "Histidine (+)"                   450
+biotype     199    HE1     "Histidine (+)"                    91
+biotype     200    NE2     "Histidine (+)"                   453
+biotype     201    HE2     "Histidine (+)"                   454
+biotype     202    N       "Histidine (HD)"                  180
+biotype     203    CA      "Histidine (HD)"                  166
+biotype     204    C       "Histidine (HD)"                  177
+biotype     205    HN      "Histidine (HD)"                  183
+biotype     206    O       "Histidine (HD)"                  178
+biotype     207    HA      "Histidine (HD)"                   85
+biotype     208    CB      "Histidine (HD)"                  446
+biotype     209    HB      "Histidine (HD)"                   85
+biotype     210    CG      "Histidine (HD)"                  449
+biotype     211    ND1     "Histidine (HD)"                  444
+biotype     212    HD1     "Histidine (HD)"                  445
+biotype     213    CD2     "Histidine (HD)"                  448
+biotype     214    HD2     "Histidine (HD)"                   91
+biotype     215    CE1     "Histidine (HD)"                  447
+biotype     216    HE1     "Histidine (HD)"                   91
+biotype     217    NE2     "Histidine (HD)"                  452
+biotype     218    N       "Histidine (HE)"                  180
+biotype     219    CA      "Histidine (HE)"                  166
+biotype     220    C       "Histidine (HE)"                  177
+biotype     221    HN      "Histidine (HE)"                  183
+biotype     222    O       "Histidine (HE)"                  178
+biotype     223    HA      "Histidine (HE)"                   85
+biotype     224    CB      "Histidine (HE)"                  446
+biotype     225    HB      "Histidine (HE)"                   85
+biotype     226    CG      "Histidine (HE)"                  448
+biotype     227    ND1     "Histidine (HE)"                  452
+biotype     228    CD2     "Histidine (HE)"                  449
+biotype     229    HD2     "Histidine (HE)"                   91
+biotype     230    CE1     "Histidine (HE)"                  447
+biotype     231    HE1     "Histidine (HE)"                   91
+biotype     232    NE2     "Histidine (HE)"                  444
+biotype     233    HE2     "Histidine (HE)"                  445
+biotype     234    N       "Aspartic Acid"                   180
+biotype     235    CA      "Aspartic Acid"                   166
+biotype     236    C       "Aspartic Acid"                   177
+biotype     237    HN      "Aspartic Acid"                   183
+biotype     238    O       "Aspartic Acid"                   178
+biotype     239    HA      "Aspartic Acid"                    85
+biotype     240    CB      "Aspartic Acid"                   216
+biotype     241    HB      "Aspartic Acid"                    85
+biotype     242    CG      "Aspartic Acid"                   213
+biotype     243    OD      "Aspartic Acid"                   214
+biotype     244    N       "Aspartic Acid (COOH)"             -1
+biotype     245    CA      "Aspartic Acid (COOH)"             -1
+biotype     246    C       "Aspartic Acid (COOH)"             -1
+biotype     247    HN      "Aspartic Acid (COOH)"             -1
+biotype     248    O       "Aspartic Acid (COOH)"             -1
+biotype     249    HA      "Aspartic Acid (COOH)"             -1
+biotype     250    CB      "Aspartic Acid (COOH)"             -1
+biotype     251    HB      "Aspartic Acid (COOH)"             -1
+biotype     252    CG      "Aspartic Acid (COOH)"             -1
+biotype     253    OD1     "Aspartic Acid (COOH)"             -1
+biotype     254    OD2     "Aspartic Acid (COOH)"             -1
+biotype     255    HD2     "Aspartic Acid (COOH)"             -1
+biotype     256    N       "Asparagine"                      180
+biotype     257    CA      "Asparagine"                      166
+biotype     258    C       "Asparagine"                      177
+biotype     259    HN      "Asparagine"                      183
+biotype     260    O       "Asparagine"                      178
+biotype     261    HA      "Asparagine"                       85
+biotype     262    CB      "Asparagine"                       81
+biotype     263    HB      "Asparagine"                       85
+biotype     264    CG      "Asparagine"                      177
+biotype     265    OD1     "Asparagine"                      178
+biotype     266    ND2     "Asparagine"                      179
+biotype     267    HD2     "Asparagine"                      182
+biotype     268    N       "Glutamic Acid"                   180
+biotype     269    CA      "Glutamic Acid"                   166
+biotype     270    C       "Glutamic Acid"                   177
+biotype     271    HN      "Glutamic Acid"                   183
+biotype     272    O       "Glutamic Acid"                   178
+biotype     273    HA      "Glutamic Acid"                    85
+biotype     274    CB      "Glutamic Acid"                    81
+biotype     275    HB      "Glutamic Acid"                    85
+biotype     276    CG      "Glutamic Acid"                   216
+biotype     277    HG      "Glutamic Acid"                    85
+biotype     278    CD      "Glutamic Acid"                   213
+biotype     279    OE      "Glutamic Acid"                   214
+biotype     280    N       "Glutamic Acid (COOH)"             -1
+biotype     281    CA      "Glutamic Acid (COOH)"             -1
+biotype     282    C       "Glutamic Acid (COOH)"             -1
+biotype     283    HN      "Glutamic Acid (COOH)"             -1
+biotype     284    O       "Glutamic Acid (COOH)"             -1
+biotype     285    HA      "Glutamic Acid (COOH)"             -1
+biotype     286    CB      "Glutamic Acid (COOH)"             -1
+biotype     287    HB      "Glutamic Acid (COOH)"             -1
+biotype     288    CG      "Glutamic Acid (COOH)"             -1
+biotype     289    HG      "Glutamic Acid (COOH)"             -1
+biotype     290    CD      "Glutamic Acid (COOH)"             -1
+biotype     291    OE1     "Glutamic Acid (COOH)"             -1
+biotype     292    OE2     "Glutamic Acid (COOH)"             -1
+biotype     293    HE2     "Glutamic Acid (COOH)"             -1
+biotype     294    N       "Glutamine"                       180
+biotype     295    CA      "Glutamine"                       166
+biotype     296    C       "Glutamine"                       177
+biotype     297    HN      "Glutamine"                       183
+biotype     298    O       "Glutamine"                       178
+biotype     299    HA      "Glutamine"                        85
+biotype     300    CB      "Glutamine"                        81
+biotype     301    HB      "Glutamine"                        85
+biotype     302    CG      "Glutamine"                        81
+biotype     303    HG      "Glutamine"                        85
+biotype     304    CD      "Glutamine"                       177
+biotype     305    OE1     "Glutamine"                       178
+biotype     306    NE2     "Glutamine"                       179
+biotype     307    HE2     "Glutamine"                       182
+biotype     308    N       "Methionine"                      180
+biotype     309    CA      "Methionine"                      166
+biotype     310    C       "Methionine"                      177
+biotype     311    HN      "Methionine"                      183
+biotype     312    O       "Methionine"                      178
+biotype     313    HA      "Methionine"                       85
+biotype     314    CB      "Methionine"                       81
+biotype     315    HB      "Methionine"                       85
+biotype     316    CG      "Methionine"                      152
+biotype     317    HG      "Methionine"                       85
+biotype     318    SD      "Methionine"                      144
+biotype     319    CE      "Methionine"                      151
+biotype     320    HE      "Methionine"                       85
+biotype     321    N       "Lysine"                          180
+biotype     322    CA      "Lysine"                          166
+biotype     323    C       "Lysine"                          177
+biotype     324    HN      "Lysine"                          183
+biotype     325    O       "Lysine"                          178
+biotype     326    HA      "Lysine"                           85
+biotype     327    CB      "Lysine"                           81
+biotype     328    HB      "Lysine"                           85
+biotype     329    CG      "Lysine"                           81
+biotype     330    HG      "Lysine"                           85
+biotype     331    CD      "Lysine"                           81
+biotype     332    HD      "Lysine"                           85
+biotype     333    CE      "Lysine"                          235
+biotype     334    HE      "Lysine"                           85
+biotype     335    NZ      "Lysine"                          230
+biotype     336    HZ      "Lysine"                          233
+biotype     337    N       "Lysine (NH2)"                     -1
+biotype     338    CA      "Lysine (NH2)"                     -1
+biotype     339    C       "Lysine (NH2)"                     -1
+biotype     340    HN      "Lysine (NH2)"                     -1
+biotype     341    O       "Lysine (NH2)"                     -1
+biotype     342    HA      "Lysine (NH2)"                     -1
+biotype     343    CB      "Lysine (NH2)"                     -1
+biotype     344    HB      "Lysine (NH2)"                     -1
+biotype     345    CG      "Lysine (NH2)"                     -1
+biotype     346    HG      "Lysine (NH2)"                     -1
+biotype     347    CD      "Lysine (NH2)"                     -1
+biotype     348    HD      "Lysine (NH2)"                     -1
+biotype     349    CE      "Lysine (NH2)"                     -1
+biotype     350    HE      "Lysine (NH2)"                     -1
+biotype     351    NZ      "Lysine (NH2)"                     -1
+biotype     352    HZ      "Lysine (NH2)"                     -1
+biotype     353    N       "Arginine"                        180
+biotype     354    CA      "Arginine"                        166
+biotype     355    C       "Arginine"                        177
+biotype     356    HN      "Arginine"                        183
+biotype     357    O       "Arginine"                        178
+biotype     358    HA      "Arginine"                         85
+biotype     359    CB      "Arginine"                         81
+biotype     360    HB      "Arginine"                         85
+biotype     361    CG      "Arginine"                        251
+biotype     362    HG      "Arginine"                         85
+biotype     363    CD      "Arginine"                        250
+biotype     364    HD      "Arginine"                         85
+biotype     365    NE      "Arginine"                        246
+biotype     366    HE      "Arginine"                        247
+biotype     367    CZ      "Arginine"                        245
+biotype     368    NH      "Arginine"                        243
+biotype     369    HH      "Arginine"                        244
+biotype     370    N       "Ornithine"                       180
+biotype     371    CA      "Ornithine"                       166
+biotype     372    C       "Ornithine"                       177
+biotype     373    HN      "Ornithine"                       183
+biotype     374    O       "Ornithine"                       178
+biotype     375    HA      "Ornithine"                        85
+biotype     376    CB      "Ornithine"                        81
+biotype     377    HB      "Ornithine"                        85
+biotype     378    CG      "Ornithine"                        81
+biotype     379    HG      "Ornithine"                        85
+biotype     380    CD      "Ornithine"                       235
+biotype     381    HD      "Ornithine"                        85
+biotype     382    NE      "Ornithine"                       230
+biotype     383    HE      "Ornithine"                       233
+biotype     384    N       "MethylAlanine (AIB)"             180
+biotype     385    CA      "MethylAlanine (AIB)"             167
+biotype     386    C       "MethylAlanine (AIB)"             177
+biotype     387    HN      "MethylAlanine (AIB)"             183
+biotype     388    O       "MethylAlanine (AIB)"             178
+biotype     389    CB      "MethylAlanine (AIB)"              80
+biotype     390    HB      "MethylAlanine (AIB)"              85
+biotype     391    N       "Pyroglutamic Acid"               180
+biotype     392    CA      "Pyroglutamic Acid"               166
+biotype     393    C       "Pyroglutamic Acid"               177
+biotype     394    HN      "Pyroglutamic Acid"               183
+biotype     395    O       "Pyroglutamic Acid"               178
+biotype     396    HA      "Pyroglutamic Acid"                85
+biotype     397    CB      "Pyroglutamic Acid"                81
+biotype     398    HB      "Pyroglutamic Acid"                85
+biotype     399    CG      "Pyroglutamic Acid"               216
+biotype     400    HG      "Pyroglutamic Acid"                85
+biotype     401    CD      "Pyroglutamic Acid"               177
+biotype     402    OE      "Pyroglutamic Acid"               178
+biotype     403    N       "N-Terminal GLY"                  230
+biotype     404    CA      "N-Terminal GLY"                  235
+biotype     405    C       "N-Terminal GLY"                  177
+biotype     406    HN      "N-Terminal GLY"                  233
+biotype     407    O       "N-Terminal GLY"                  178
+biotype     408    HA      "N-Terminal GLY"                   85
+biotype     409    N       "N-Terminal ALA"                  230
+biotype     410    CA      "N-Terminal ALA"                  236
+biotype     411    C       "N-Terminal ALA"                  177
+biotype     412    HN      "N-Terminal ALA"                  233
+biotype     413    O       "N-Terminal ALA"                  178
+biotype     414    HA      "N-Terminal ALA"                   85
+biotype     415    N       "N-Terminal VAL"                  230
+biotype     416    CA      "N-Terminal VAL"                  236
+biotype     417    C       "N-Terminal VAL"                  177
+biotype     418    HN      "N-Terminal VAL"                  233
+biotype     419    O       "N-Terminal VAL"                  178
+biotype     420    HA      "N-Terminal VAL"                   85
+biotype     421    N       "N-Terminal LEU"                  230
+biotype     422    CA      "N-Terminal LEU"                  236
+biotype     423    C       "N-Terminal LEU"                  177
+biotype     424    HN      "N-Terminal LEU"                  233
+biotype     425    O       "N-Terminal LEU"                  178
+biotype     426    HA      "N-Terminal LEU"                   85
+biotype     427    N       "N-Terminal ILE"                  230
+biotype     428    CA      "N-Terminal ILE"                  236
+biotype     429    C       "N-Terminal ILE"                  177
+biotype     430    HN      "N-Terminal ILE"                  233
+biotype     431    O       "N-Terminal ILE"                  178
+biotype     432    HA      "N-Terminal ILE"                   85
+biotype     433    N       "N-Terminal SER"                  230
+biotype     434    CA      "N-Terminal SER"                  236
+biotype     435    C       "N-Terminal SER"                  177
+biotype     436    HN      "N-Terminal SER"                  233
+biotype     437    O       "N-Terminal SER"                  178
+biotype     438    HA      "N-Terminal SER"                   85
+biotype     439    N       "N-Terminal THR"                  230
+biotype     440    CA      "N-Terminal THR"                  236
+biotype     441    C       "N-Terminal THR"                  177
+biotype     442    HN      "N-Terminal THR"                  233
+biotype     443    O       "N-Terminal THR"                  178
+biotype     444    HA      "N-Terminal THR"                   85
+biotype     445    N       "N-Terminal CYS (SH)"             230
+biotype     446    CA      "N-Terminal CYS (SH)"             236
+biotype     447    C       "N-Terminal CYS (SH)"             177
+biotype     448    HN      "N-Terminal CYS (SH)"             233
+biotype     449    O       "N-Terminal CYS (SH)"             178
+biotype     450    HA      "N-Terminal CYS (SH)"              85
+biotype     451    N       "N-Terminal CYX (SS)"             230
+biotype     452    CA      "N-Terminal CYX (SS)"             236
+biotype     453    C       "N-Terminal CYX (SS)"             177
+biotype     454    HN      "N-Terminal CYX (SS)"             233
+biotype     455    O       "N-Terminal CYX (SS)"             178
+biotype     456    HA      "N-Terminal CYX (SS)"              85
+biotype     457    N       "N-Terminal CYD (S-)"              -1
+biotype     458    CA      "N-Terminal CYD (S-)"              -1
+biotype     459    C       "N-Terminal CYD (S-)"              -1
+biotype     460    HN      "N-Terminal CYD (S-)"              -1
+biotype     461    O       "N-Terminal CYD (S-)"              -1
+biotype     462    HA      "N-Terminal CYD (S-)"              -1
+biotype     463    N       "N-Terminal PRO"                  252
+biotype     464    CA      "N-Terminal PRO"                  238
+biotype     465    C       "N-Terminal PRO"                  177
+biotype     466    HN      "N-Terminal PRO"                  253
+biotype     467    O       "N-Terminal PRO"                  178
+biotype     468    HA      "N-Terminal PRO"                   85
+biotype     469    CD      "N-Terminal PRO"                  239
+biotype     470    HD      "N-Terminal PRO"                   85
+biotype     471    N       "N-Terminal PHE"                  230
+biotype     472    CA      "N-Terminal PHE"                  236
+biotype     473    C       "N-Terminal PHE"                  177
+biotype     474    HN      "N-Terminal PHE"                  233
+biotype     475    O       "N-Terminal PHE"                  178
+biotype     476    HA      "N-Terminal PHE"                   85
+biotype     477    N       "N-Terminal TYR"                  230
+biotype     478    CA      "N-Terminal TYR"                  236
+biotype     479    C       "N-Terminal TYR"                  177
+biotype     480    HN      "N-Terminal TYR"                  233
+biotype     481    O       "N-Terminal TYR"                  178
+biotype     482    HA      "N-Terminal TYR"                   85
+biotype     483    N       "N-Terminal TYD (O-)"              -1
+biotype     484    CA      "N-Terminal TYD (O-)"              -1
+biotype     485    C       "N-Terminal TYD (O-)"              -1
+biotype     486    HN      "N-Terminal TYD (O-)"              -1
+biotype     487    O       "N-Terminal TYD (O-)"              -1
+biotype     488    HA      "N-Terminal TYD (O-)"              -1
+biotype     489    N       "N-Terminal TRP"                  230
+biotype     490    CA      "N-Terminal TRP"                  236
+biotype     491    C       "N-Terminal TRP"                  177
+biotype     492    HN      "N-Terminal TRP"                  233
+biotype     493    O       "N-Terminal TRP"                  178
+biotype     494    HA      "N-Terminal TRP"                   85
+biotype     495    N       "N-Terminal HIS (+)"              230
+biotype     496    CA      "N-Terminal HIS (+)"              236
+biotype     497    C       "N-Terminal HIS (+)"              177
+biotype     498    HN      "N-Terminal HIS (+)"              233
+biotype     499    O       "N-Terminal HIS (+)"              178
+biotype     500    HA      "N-Terminal HIS (+)"               85
+biotype     501    N       "N-Terminal HIS (HD)"             230
+biotype     502    CA      "N-Terminal HIS (HD)"             236
+biotype     503    C       "N-Terminal HIS (HD)"             177
+biotype     504    HN      "N-Terminal HIS (HD)"             233
+biotype     505    O       "N-Terminal HIS (HD)"             178
+biotype     506    HA      "N-Terminal HIS (HD)"              85
+biotype     507    N       "N-Terminal HIS (HE)"             230
+biotype     508    CA      "N-Terminal HIS (HE)"             236
+biotype     509    C       "N-Terminal HIS (HE)"             177
+biotype     510    HN      "N-Terminal HIS (HE)"             233
+biotype     511    O       "N-Terminal HIS (HE)"             178
+biotype     512    HA      "N-Terminal HIS (HE)"              85
+biotype     513    N       "N-Terminal ASP"                  230
+biotype     514    CA      "N-Terminal ASP"                  236
+biotype     515    C       "N-Terminal ASP"                  177
+biotype     516    HN      "N-Terminal ASP"                  233
+biotype     517    O       "N-Terminal ASP"                  178
+biotype     518    HA      "N-Terminal ASP"                   85
+biotype     519    N       "N-Terminal ASH (COOH)"            -1
+biotype     520    CA      "N-Terminal ASH (COOH)"            -1
+biotype     521    C       "N-Terminal ASH (COOH)"            -1
+biotype     522    HN      "N-Terminal ASH (COOH)"            -1
+biotype     523    O       "N-Terminal ASH (COOH)"            -1
+biotype     524    HA      "N-Terminal ASH (COOH)"            -1
+biotype     525    N       "N-Terminal ASN"                  230
+biotype     526    CA      "N-Terminal ASN"                  236
+biotype     527    C       "N-Terminal ASN"                  177
+biotype     528    HN      "N-Terminal ASN"                  233
+biotype     529    O       "N-Terminal ASN"                  178
+biotype     530    HA      "N-Terminal ASN"                   85
+biotype     531    N       "N-Terminal GLU"                  230
+biotype     532    CA      "N-Terminal GLU"                  236
+biotype     533    C       "N-Terminal GLU"                  177
+biotype     534    HN      "N-Terminal GLU"                  233
+biotype     535    O       "N-Terminal GLU"                  178
+biotype     536    HA      "N-Terminal GLU"                   85
+biotype     537    N       "N-Terminal GLH (COOH)"            -1
+biotype     538    CA      "N-Terminal GLH (COOH)"            -1
+biotype     539    C       "N-Terminal GLH (COOH)"            -1
+biotype     540    HN      "N-Terminal GLH (COOH)"            -1
+biotype     541    O       "N-Terminal GLH (COOH)"            -1
+biotype     542    HA      "N-Terminal GLH (COOH)"            -1
+biotype     543    N       "N-Terminal GLN"                  230
+biotype     544    CA      "N-Terminal GLN"                  236
+biotype     545    C       "N-Terminal GLN"                  177
+biotype     546    HN      "N-Terminal GLN"                  233
+biotype     547    O       "N-Terminal GLN"                  178
+biotype     548    HA      "N-Terminal GLN"                   85
+biotype     549    N       "N-Terminal MET"                  230
+biotype     550    CA      "N-Terminal MET"                  236
+biotype     551    C       "N-Terminal MET"                  177
+biotype     552    HN      "N-Terminal MET"                  233
+biotype     553    O       "N-Terminal MET"                  178
+biotype     554    HA      "N-Terminal MET"                   85
+biotype     555    N       "N-Terminal LYS"                  230
+biotype     556    CA      "N-Terminal LYS"                  236
+biotype     557    C       "N-Terminal LYS"                  177
+biotype     558    HN      "N-Terminal LYS"                  233
+biotype     559    O       "N-Terminal LYS"                  178
+biotype     560    HA      "N-Terminal LYS"                   85
+biotype     561    N       "N-Terminal LYD (NH2)"             -1
+biotype     562    CA      "N-Terminal LYD (NH2)"             -1
+biotype     563    C       "N-Terminal LYD (NH2)"             -1
+biotype     564    HN      "N-Terminal LYD (NH2)"             -1
+biotype     565    O       "N-Terminal LYD (NH2)"             -1
+biotype     566    HA      "N-Terminal LYD (NH2)"             -1
+biotype     567    N       "N-Terminal ARG"                  230
+biotype     568    CA      "N-Terminal ARG"                  236
+biotype     569    C       "N-Terminal ARG"                  177
+biotype     570    HN      "N-Terminal ARG"                  233
+biotype     571    O       "N-Terminal ARG"                  178
+biotype     572    HA      "N-Terminal ARG"                   85
+biotype     573    N       "N-Terminal ORN"                  230
+biotype     574    CA      "N-Terminal ORN"                  236
+biotype     575    C       "N-Terminal ORN"                  177
+biotype     576    HN      "N-Terminal ORN"                  233
+biotype     577    O       "N-Terminal ORN"                  178
+biotype     578    HA      "N-Terminal ORN"                   85
+biotype     579    N       "N-Terminal AIB"                  230
+biotype     580    CA      "N-Terminal AIB"                  237
+biotype     581    C       "N-Terminal AIB"                  177
+biotype     582    HN      "N-Terminal AIB"                  233
+biotype     583    O       "N-Terminal AIB"                  178
+biotype     584    N       "C-Terminal GLY"                  180
+biotype     585    CA      "C-Terminal GLY"                  226
+biotype     586    C       "C-Terminal GLY"                  213
+biotype     587    HN      "C-Terminal GLY"                  183
+biotype     588    OXT     "C-Terminal GLY"                  214
+biotype     589    HA      "C-Terminal GLY"                   85
+biotype     590    N       "C-Terminal ALA"                  180
+biotype     591    CA      "C-Terminal ALA"                  225
+biotype     592    C       "C-Terminal ALA"                  213
+biotype     593    HN      "C-Terminal ALA"                  183
+biotype     594    OXT     "C-Terminal ALA"                  214
+biotype     595    HA      "C-Terminal ALA"                   85
+biotype     596    N       "C-Terminal VAL"                  180
+biotype     597    CA      "C-Terminal VAL"                  225
+biotype     598    C       "C-Terminal VAL"                  213
+biotype     599    HN      "C-Terminal VAL"                  183
+biotype     600    OXT     "C-Terminal VAL"                  214
+biotype     601    HA      "C-Terminal VAL"                   85
+biotype     602    N       "C-Terminal LEU"                  180
+biotype     603    CA      "C-Terminal LEU"                  225
+biotype     604    C       "C-Terminal LEU"                  213
+biotype     605    HN      "C-Terminal LEU"                  183
+biotype     606    OXT     "C-Terminal LEU"                  214
+biotype     607    HA      "C-Terminal LEU"                   85
+biotype     608    N       "C-Terminal ILE"                  180
+biotype     609    CA      "C-Terminal ILE"                  225
+biotype     610    C       "C-Terminal ILE"                  213
+biotype     611    HN      "C-Terminal ILE"                  183
+biotype     612    OXT     "C-Terminal ILE"                  214
+biotype     613    HA      "C-Terminal ILE"                   85
+biotype     614    N       "C-Terminal SER"                  180
+biotype     615    CA      "C-Terminal SER"                  225
+biotype     616    C       "C-Terminal SER"                  213
+biotype     617    HN      "C-Terminal SER"                  183
+biotype     618    OXT     "C-Terminal SER"                  214
+biotype     619    HA      "C-Terminal SER"                   85
+biotype     620    N       "C-Terminal THR"                  180
+biotype     621    CA      "C-Terminal THR"                  225
+biotype     622    C       "C-Terminal THR"                  213
+biotype     623    HN      "C-Terminal THR"                  183
+biotype     624    OXT     "C-Terminal THR"                  214
+biotype     625    HA      "C-Terminal THR"                   85
+biotype     626    N       "C-Terminal CYS (SH)"             180
+biotype     627    CA      "C-Terminal CYS (SH)"             225
+biotype     628    C       "C-Terminal CYS (SH)"             213
+biotype     629    HN      "C-Terminal CYS (SH)"             183
+biotype     630    OXT     "C-Terminal CYS (SH)"             214
+biotype     631    HA      "C-Terminal CYS (SH)"              85
+biotype     632    N       "C-Terminal CYX (SS)"             180
+biotype     633    CA      "C-Terminal CYX (SS)"             225
+biotype     634    C       "C-Terminal CYX (SS)"             213
+biotype     635    HN      "C-Terminal CYX (SS)"             183
+biotype     636    OXT     "C-Terminal CYX (SS)"             214
+biotype     637    HA      "C-Terminal CYX (SS)"              85
+biotype     638    N       "C-Terminal CYD (S-)"              -1
+biotype     639    CA      "C-Terminal CYD (S-)"              -1
+biotype     640    C       "C-Terminal CYD (S-)"              -1
+biotype     641    HN      "C-Terminal CYD (S-)"              -1
+biotype     642    OXT     "C-Terminal CYD (S-)"              -1
+biotype     643    HA      "C-Terminal CYD (S-)"              -1
+biotype     644    N       "C-Terminal PRO"                  181
+biotype     645    CA      "C-Terminal PRO"                  228
+biotype     646    C       "C-Terminal PRO"                  213
+biotype     647    OXT     "C-Terminal PRO"                  214
+biotype     648    HA      "C-Terminal PRO"                   85
+biotype     649    N       "C-Terminal PHE"                  180
+biotype     650    CA      "C-Terminal PHE"                  225
+biotype     651    C       "C-Terminal PHE"                  213
+biotype     652    HN      "C-Terminal PHE"                  183
+biotype     653    OXT     "C-Terminal PHE"                  214
+biotype     654    HA      "C-Terminal PHE"                   85
+biotype     655    N       "C-Terminal TYR"                  180
+biotype     656    CA      "C-Terminal TYR"                  225
+biotype     657    C       "C-Terminal TYR"                  213
+biotype     658    HN      "C-Terminal TYR"                  183
+biotype     659    OXT     "C-Terminal TYR"                  214
+biotype     660    HA      "C-Terminal TYR"                   85
+biotype     661    N       "C-Terminal TYD (O-)"              -1
+biotype     662    CA      "C-Terminal TYD (O-)"              -1
+biotype     663    C       "C-Terminal TYD (O-)"              -1
+biotype     664    HN      "C-Terminal TYD (O-)"              -1
+biotype     665    OXT     "C-Terminal TYD (O-)"              -1
+biotype     666    HA      "C-Terminal TYD (O-)"              -1
+biotype     667    N       "C-Terminal TRP"                  180
+biotype     668    CA      "C-Terminal TRP"                  225
+biotype     669    C       "C-Terminal TRP"                  213
+biotype     670    HN      "C-Terminal TRP"                  183
+biotype     671    OXT     "C-Terminal TRP"                  214
+biotype     672    HA      "C-Terminal TRP"                   85
+biotype     673    N       "C-Terminal HIS (+)"              180
+biotype     674    CA      "C-Terminal HIS (+)"              225
+biotype     675    C       "C-Terminal HIS (+)"              213
+biotype     676    HN      "C-Terminal HIS (+)"              183
+biotype     677    OXT     "C-Terminal HIS (+)"              214
+biotype     678    HA      "C-Terminal HIS (+)"               85
+biotype     679    N       "C-Terminal HIS (HD)"             180
+biotype     680    CA      "C-Terminal HIS (HD)"             225
+biotype     681    C       "C-Terminal HIS (HD)"             213
+biotype     682    HN      "C-Terminal HIS (HD)"             183
+biotype     683    OXT     "C-Terminal HIS (HD)"             214
+biotype     684    HA      "C-Terminal HIS (HD)"              85
+biotype     685    N       "C-Terminal HIS (HE)"             180
+biotype     686    CA      "C-Terminal HIS (HE)"             225
+biotype     687    C       "C-Terminal HIS (HE)"             213
+biotype     688    HN      "C-Terminal HIS (HE)"             183
+biotype     689    OXT     "C-Terminal HIS (HE)"             214
+biotype     690    HA      "C-Terminal HIS (HE)"              85
+biotype     691    N       "C-Terminal ASP"                  180
+biotype     692    CA      "C-Terminal ASP"                  225
+biotype     693    C       "C-Terminal ASP"                  213
+biotype     694    HN      "C-Terminal ASP"                  183
+biotype     695    OXT     "C-Terminal ASP"                  214
+biotype     696    HA      "C-Terminal ASP"                   85
+biotype     697    N       "C-Terminal ASH (COOH)"            -1
+biotype     698    CA      "C-Terminal ASH (COOH)"            -1
+biotype     699    C       "C-Terminal ASH (COOH)"            -1
+biotype     700    HN      "C-Terminal ASH (COOH)"            -1
+biotype     701    OXT     "C-Terminal ASH (COOH)"            -1
+biotype     702    HA      "C-Terminal ASH (COOH)"            -1
+biotype     703    N       "C-Terminal ASN"                  180
+biotype     704    CA      "C-Terminal ASN"                  225
+biotype     705    C       "C-Terminal ASN"                  213
+biotype     706    HN      "C-Terminal ASN"                  183
+biotype     707    OXT     "C-Terminal ASN"                  214
+biotype     708    HA      "C-Terminal ASN"                   85
+biotype     709    N       "C-Terminal GLU"                  180
+biotype     710    CA      "C-Terminal GLU"                  225
+biotype     711    C       "C-Terminal GLU"                  213
+biotype     712    HN      "C-Terminal GLU"                  183
+biotype     713    OXT     "C-Terminal GLU"                  214
+biotype     714    HA      "C-Terminal GLU"                   85
+biotype     715    N       "C-Terminal GLH (COOH)"            -1
+biotype     716    CA      "C-Terminal GLH (COOH)"            -1
+biotype     717    C       "C-Terminal GLH (COOH)"            -1
+biotype     718    HN      "C-Terminal GLH (COOH)"            -1
+biotype     719    OXT     "C-Terminal GLH (COOH)"            -1
+biotype     720    HA      "C-Terminal GLH (COOH)"            -1
+biotype     721    N       "C-Terminal GLN"                  180
+biotype     722    CA      "C-Terminal GLN"                  225
+biotype     723    C       "C-Terminal GLN"                  213
+biotype     724    HN      "C-Terminal GLN"                  183
+biotype     725    OXT     "C-Terminal GLN"                  214
+biotype     726    HA      "C-Terminal GLN"                   85
+biotype     727    N       "C-Terminal MET"                  180
+biotype     728    CA      "C-Terminal MET"                  225
+biotype     729    C       "C-Terminal MET"                  213
+biotype     730    HN      "C-Terminal MET"                  183
+biotype     731    OXT     "C-Terminal MET"                  214
+biotype     732    HA      "C-Terminal MET"                   85
+biotype     733    N       "C-Terminal LYS"                  180
+biotype     734    CA      "C-Terminal LYS"                  225
+biotype     735    C       "C-Terminal LYS"                  213
+biotype     736    HN      "C-Terminal LYS"                  183
+biotype     737    OXT     "C-Terminal LYS"                  214
+biotype     738    HA      "C-Terminal LYS"                   85
+biotype     739    N       "C-Terminal LYD (NH2)"             -1
+biotype     740    CA      "C-Terminal LYD (NH2)"             -1
+biotype     741    C       "C-Terminal LYD (NH2)"             -1
+biotype     742    HN      "C-Terminal LYD (NH2)"             -1
+biotype     743    OXT     "C-Terminal LYD (NH2)"             -1
+biotype     744    HA      "C-Terminal LYD (NH2)"             -1
+biotype     745    N       "C-Terminal ARG"                  180
+biotype     746    CA      "C-Terminal ARG"                  225
+biotype     747    C       "C-Terminal ARG"                  213
+biotype     748    HN      "C-Terminal ARG"                  183
+biotype     749    OXT     "C-Terminal ARG"                  214
+biotype     750    HA      "C-Terminal ARG"                   85
+biotype     751    N       "C-Terminal ORN"                  180
+biotype     752    CA      "C-Terminal ORN"                  225
+biotype     753    C       "C-Terminal ORN"                  213
+biotype     754    HN      "C-Terminal ORN"                  183
+biotype     755    OXT     "C-Terminal ORN"                  214
+biotype     756    HA      "C-Terminal ORN"                   85
+biotype     757    N       "C-Terminal AIB"                  180
+biotype     758    CA      "C-Terminal AIB"                  227
+biotype     759    C       "C-Terminal AIB"                  213
+biotype     760    HN      "C-Terminal AIB"                  183
+biotype     761    OXT     "C-Terminal AIB"                  214
+biotype     762    N       "Deprotonated N-Terminus"          -1
+biotype     763    H       "Deprotonated N-Terminus"          -1
+biotype     764    C       "Formyl N-Terminus"               177
+biotype     765    H       "Formyl N-Terminus"               221
+biotype     766    O       "Formyl N-Terminus"               178
+biotype     767    CH3     "Acetyl N-Terminus"                80
+biotype     768    H       "Acetyl N-Terminus"                85
+biotype     769    C       "Acetyl N-Terminus"               177
+biotype     770    O       "Acetyl N-Terminus"               178
+biotype     771    C       "Protonated C-Terminus"            -1
+biotype     772    O       "Protonated C-Terminus"            -1
+biotype     773    OH      "Protonated C-Terminus"            -1
+biotype     774    HO      "Protonated C-Terminus"            -1
+biotype     775    N       "Amide C-Terminus"                179
+biotype     776    HN      "Amide C-Terminus"                182
+biotype     777    N       "N-MeAmide C-Terminus"            180
+biotype     778    HN      "N-MeAmide C-Terminus"            183
+biotype     779    CH3     "N-MeAmide C-Terminus"            184
+biotype     780    H       "N-MeAmide C-Terminus"             85
+biotype    2001    O       "Water"                            63
+biotype    2002    H       "Water"                            64
+biotype    2003    NA      "Sodium Ion"                       -1
+biotype    2004    K       "Potassium Ion"                    -1
+biotype    2005    MG      "Magnesium Ion"                    -1
+biotype    2006    CA      "Calcium Ion"                      -1
+biotype    2007    CL      "Chloride Ion"                     -1
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/spce.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/spce.lt
new file mode 100644
index 0000000000..38596e7de3
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/spce.lt
@@ -0,0 +1,63 @@
+# NOTE: THIS IS A SLIGHTLY ALTERED VERSION OF THE "spce.lt" FILE.
+# This version uses "pair_style hybrid lj/cut/coul/long" to make it
+# easier to combine with molecules using the OPLSAA force field.
+# Otherwise, it is the same as the "common/spce.lt" file.
+#
+# (Note: Alternately, you can add this at the end of your "system.lt" file: 
+#        write("In Init") {
+#          pair_style hybrid lj/cut/coul/long 10 lj/charmm/coul/long 9 10 10"
+#        }     # ...but I decided it was simpler to use only one pair_style.)
+#
+#
+# file "spce.lt" 
+#
+#    H1     H2
+#      \   /
+#        O
+
+SPCE {
+
+  write("Data Atoms") {
+    $atom:O  $mol:. @atom:O -0.8476  0.0000000 0.00000 0.000000
+    $atom:H1 $mol:. @atom:H  0.4238  0.8164904 0.00000  0.5773590
+    $atom:H2 $mol:. @atom:H  0.4238  -0.8164904 0.00000 0.5773590
+  }
+
+  write_once("Data Masses") {
+    @atom:O 15.9994
+    @atom:H 1.008
+  }
+
+  write("Data Bonds") {
+    $bond:OH1 @bond:OH $atom:O $atom:H1
+    $bond:OH2 @bond:OH $atom:O $atom:H2
+  }
+
+  write("Data Angles") {
+    $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
+  }
+
+  write_once("In Settings") {
+    bond_coeff   @bond:OH     harmonic               1000.0  1.0 
+    angle_coeff  @angle:HOH   harmonic               1000.0  109.47
+    pair_coeff   @atom:O @atom:O  lj/cut/coul/long   0.1553  3.166 
+    pair_coeff   @atom:H @atom:H  lj/cut/coul/long   0.0     2.058
+    group spce type  @atom:O  @atom:H
+    fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH
+    # (Remember to "unfix" fShakeSPCE during minimization.)
+  }
+
+  write_once("In Init") {
+    # -- Default styles (for solo "SPCE" water) --
+    units        real
+    atom_style   full
+    # (Hybrid force fields were not necessary but are used for portability.)
+    pair_style   hybrid lj/cut/coul/long 10.0
+    bond_style   hybrid harmonic
+    angle_style  hybrid harmonic
+    kspace_style pppm 0.0001
+    pair_modify  shift yes
+  }
+
+} # end of definition of "SPCE" water molecule type
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/system.lt
new file mode 100644
index 0000000000..3957d08eb7
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/system.lt
@@ -0,0 +1,26 @@
+import "spce.lt"     # <- defines the "SPCE" (water) molecule type.
+import "methane.lt"  # <- defines the "Methane" molecule type (uses OPLSAA)
+
+# Periodic boundary conditions:
+write_once("Data Boundary") {
+   0.0  41.50  xlo xhi
+   0.0  41.50  ylo yhi
+   0.0  41.50  zlo zhi
+}
+
+# The next command generates a (rather dense) cubic lattice with
+# spacing 3.45 Angstroms. (The pressure must be equilibrated later.)
+
+waters = new SPCE [12].move(0.00, 0.00, 3.45) 
+                  [12].move(0.00, 3.45, 0.00) 
+                  [12].move(3.45, 0.00, 0.00)
+
+# Now add methane molecules:
+
+methanes = new Methane [4].move(0, 0, 10.35)
+                       [4].move(0, 10.35, 0)
+                       [4].move(10.35, 0, 0)
+
+# Move the methane molecules slightly to reduce overlap with the water
+methanes[*][*][*].move(1.725, 1.725, 1.725)
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/run.in.npt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/run.in.npt
new file mode 100644
index 0000000000..df9c1f95f2
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/run.in.npt
@@ -0,0 +1,52 @@
+# PREREQUISITES:
+#
+#     You must use moltemplate.sh to create 3 files:
+#        system.data  system.in.init  system.in.settings
+#     (Follow the instructions in README_setup.sh, 
+#      or run the file as a script using ./README_setup.sh)
+#
+# ------------------------------- Initialization Section --------------------
+
+include         "system.in.init"
+
+# ------------------------------- Atom Definition Section -------------------
+
+read_data       "system.data"
+
+# ------------------------------- Settings Section --------------------------
+
+include         "system.in.settings"
+include         "system.in.charges"
+
+
+# ------------------------------- Run Section -------------------------------
+
+
+# -- minimization protocol --
+
+# Note: The minimization step is not necessary in this example.  However
+#       in general, it's always a good idea to minimize the system beforehand.
+#       (The "fShakeSPCE" fix was defined in system.in.settings. 
+#        It is incompatible with "minimize", so we disable it first.)
+unfix         fShakeSPCE
+thermo        50
+minimize 1.0e-4 1.0e-6 100000 400000
+
+# Now read "system.in.settings" in order to enable fShakeSPCE again:
+include       system.in.settings
+
+# Optional: write the coordinates after minimization
+write_data   system_after_min.data
+
+
+# -- simulation protocol --
+
+
+timestep        1.0
+dump            1 all custom 10000 traj_npt.lammpstrj id mol type x y z ix iy iz
+fix             fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
+thermo          100
+
+run             2000000
+
+write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/run.in.nvt
new file mode 100644
index 0000000000..9652779bb0
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/run.in.nvt
@@ -0,0 +1,42 @@
+# PREREQUISITES:
+#
+#   1) You must use moltemplate.sh to create 3 files:
+#        system.data  system.in.init  system.in.settings
+#      (Follow the instructions in README_setup.sh, 
+#       or run the file as a script using ./README_setup.sh)
+#   2) You must equilibrate the system beforehand using "run.in.npt".
+#      This will create the file "system_after_npt.data" which this file reads.
+#      (Note: I have not verified that this equilibration protocol works well.)
+
+# ------------------------------- Initialization Section --------------------
+
+include         "system.in.init"
+
+# ------------------------------- Atom Definition Section -------------------
+
+# Read the coordinates generated by an earlier NPT simulation
+
+read_data       "system_after_npt.data"
+
+# (The "write_restart" and "read_restart" commands were buggy in 2012, 
+#  but they should work also.  I prefer "write_data" and "read_data".)
+
+# ------------------------------- Settings Section --------------------------
+
+include         "system.in.settings"
+include         "system.in.charges"
+
+# ------------------------------- Run Section -------------------------------
+
+# -- simulation protocol --
+
+
+timestep        1.0
+dump            1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz
+fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
+thermo          500
+#thermo_modify  flush yes
+
+run		50000
+
+write_data   system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README.TXT
new file mode 100644
index 0000000000..292d9d0ec0
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README.TXT
@@ -0,0 +1,18 @@
+The purpose of this example is to test the density of water 
+constructed using the OPLSAA force-field.  (I think this is SPC water, not SPCE)
+
+I just wanted some kind of sanity check to make sure we are converting
+the OPLSAA parameters into moltemplate/LAMMPS format correctly.
+
+The "TEST_density_estimate.txt" contains the results of that test.
+
+-------- Instructions: ---------
+
+More detailed instructions on how to build LAMMPS input files and 
+run a short simulation are provided in other README files.
+
+step 1)
+README_setup.sh
+
+step 2)
+README_run.sh
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_run.sh b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_run.sh
new file mode 100755
index 0000000000..2fc88303d5
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_run.sh
@@ -0,0 +1,26 @@
+# --- Running LAMMPS ---
+# -------- REQUIREMENTS: ---------
+# 1) This example requires building LAMMPS with the "USER-MISC" package.
+#    (because it makes use of "gaff.lt" which uses dihedral_style fourier)
+#    To do this, type "make yes-user-misc" before compiling LAMMPS.
+#   http://lammps.sandia.gov/doc/Section_start.html#start_3
+# -------- PREREQUISITES: --------
+# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
+# input scripts which link to the input scripts and data files
+# you hopefully have created earlier with moltemplate.sh:
+#   system.in.init, system.in.settings, system.data
+# If not, carry out the instructions in "README_setup.sh".
+#
+#  -- Instructions: --
+# If "lmp_linux" is the name of the command you use to invoke lammps,
+# then you would run lammps on these files this way:
+
+
+lmp_linux -i run.in.npt  # minimization and simulation at constant pressure
+lmp_linux -i run.in.nvt  # simulation at constant volume
+
+
+# If you have compiled the MPI version of lammps, you can run lammps in parallel
+#mpirun -np 4 lmp_linux -i run.in.npt
+#mpirun -np 4 lmp_linux -i run.in.nvt
+# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_setup.sh
new file mode 100755
index 0000000000..d80df900ef
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_setup.sh
@@ -0,0 +1,36 @@
+# -------- REQUIREMENTS: ---------
+#  You must define your MOLTEMPLATE_PATH environment variable
+#  and set it to the "common" subdirectory of your moltemplate distribution.
+#  (See the "Installation" section in the moltemplate manual.)
+
+
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+  # Create the "oplsaa.lt" file which moltemplate will need
+
+  cd oplsaa_lt_generator/
+  ./oplsaa_moltemplate.py  oplsaa_subset.prm
+  mv -f oplsaa.lt ..
+  cd ..
+
+  # run moltemplate
+
+  moltemplate.sh system.lt
+
+  # This will generate various files with names ending in *.in* and *.data. 
+  # Move them to the directory where you plan to run LAMMPS (in this case "../")
+  mv -f system.data system.in* ../
+
+  # Optional:
+  # The "./output_ttree/" directory is full of temporary files generated by 
+  # moltemplate.  They can be useful for debugging, but are usually thrown away.
+  rm -rf output_ttree/
+
+  # Optional:
+  # Delete the "oplsaa.lt" file:
+  rm -f oplsaa.lt
+
+
+
+cd ../
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_visualize.txt
new file mode 100644
index 0000000000..019afc1444
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_visualize.txt
@@ -0,0 +1,87 @@
+
+ ------- To view a lammps trajectory in VMD --------
+
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.  
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu  Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+   topo readlammpsdata system.data full
+   animate write psf system.psf
+
+2) 
+
+Later, to Load a trajectory in VMD:
+
+  Start VMD
+  Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+  (Don't close the window yet.)
+ -Browse to select the trajectory file.
+  If necessary, for "file type" select: "LAMMPS Trajectory"
+  Load it.
+
+   ----  A note on trajectory format: -----
+If the trajectory is a DUMP file, then make sure the it contains the
+information you need for pbctools (see below.  I've been using this 
+command in my LAMMPS scripts to create the trajectories:
+
+  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
+
+It's a good idea to use an atom_style which supports molecule-ID numbers 
+so that you can assign a molecule-ID number to each atom.  (I think this 
+is needed to wrap atom coordinates without breaking molecules in half.)
+
+Of course, you don't have to save your trajectories in DUMP format, 
+(other formats like DCD work fine)  I just mention dump files 
+because these are the files I'm familiar with.
+
+3) -----  Wrap the coordinates to the unit cell
+          (without cutting the molecules in half)
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu  Extensions->Tk Console
+d) Try entering these commands:
+
+    pbc wrap -compound res -all
+    pbc box
+
+    ----- Optional ----
+    Sometimes the solvent or membrane obscures the view of the solute.
+    It can help to shift the location of the periodic boundary box 
+    To shift the box in the y direction (for example) do this:
+
+    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
+    pbc box -shiftcenterrel {0.0 0.15 0.0}
+
+    Distances are measured in units of box-length fractions, not Angstroms.
+
+    Alternately if you have a solute whose atoms are all of type 1, 
+    then you can also try this to center the box around it:
+
+    pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+4) 
+    You should check if your periodic boundary conditions are too small.
+    To do that:
+       select Graphics->Representations menu option
+       click on the "Periodic" tab, and 
+       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
+
+5) Optional: If you like, change the atom types in the PSF file so 
+   that VMD recognizes the atom types, use something like:
+
+sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
+sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
+sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
+
+(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/TEST_density_estimate.txt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/TEST_density_estimate.txt
new file mode 100644
index 0000000000..e45ceba664
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/TEST_density_estimate.txt
@@ -0,0 +1,21 @@
+This system contains 1728 water molecules
+(I looked the force field parameters using the "oplsaa_moltemplate.py" script.
+ This is SPC water I think.)
+
+Then I ran a short simulation for 170000 timesteps at 300Kelvin and 1 atm.
+(that's when it crashed.  I'll worry about why later...)
+
+Anyway, the average volume was 52149.8 (in Angstroms^3)
+(for the last 80000 timesteps, after it had equilibrated)
+
+Given that the mass of water is 18.0154 grams per mole, I'm getting
+this value for the density:
+
+density = (1728*18.0154/6.02214129e23) / (52149.8*1e-30*1e6)
+        = 0.991 (in grams per mL)
+
+I'm only looking for gross errors in the OPLSAA force-field.
+So I'm satisfied with a 1% error.
+But I realize this is not a particularly rigorous test.
+
+Andrew 2014-5-21
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
new file mode 100644
index 0000000000..d5e469af37
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
@@ -0,0 +1,3 @@
+
+OPLSAA force-field conversion tools provided by Jason Lambert.
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/README.TXT
new file mode 100644
index 0000000000..c49ef8a6ad
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/README.TXT
@@ -0,0 +1,111 @@
+This directory contains instructions for creating a a moltemplate file
+("oplsaa.lt") containing force-field definitions relevant to the "Methane" 
+molecule.  (However, these instructions should work for other molecules too.)
+Note that the "SPCE" (water) molecules in this example, do NOT use the OPLSAA
+database to look up the force-field parameters, so I did not include water
+atom types in the "oplsaa_subset.prm".
+
+--- Instructions ---
+
+First, check and see if there is an "oplsaa_subset.prm" file present.
+If not, then download this file:
+
+http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
+   This file is also available here:
+http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm
+
+and save this file as "oplsaa_subset.prm".  Then you must EDIT THIS FILE
+so that it only contains atom types you plan to have in your simulation
+(see below for details).  Then run the opls_moltemplate.py script this way:
+
+
+python oplsaa_moltemplate.py  oplsaa_subset.prm
+
+
+This will create a file named "oplsaa.lt"
+Look over the newly created "oplsaa.lt" file.
+Then move this file to wherever you plan to run moltemplate.  For example:
+
+mv -f oplsaa.lt ..
+
+----- DETAILS: Editing the "oplsaa_subset.prm" file -------
+
+Again, before you run "oplsaa_moltemplate.py", you must edit the "oplsaa.prm"
+file (or "oplsaa_subset.prm file) and eliminate atom types which do not 
+correspond to any of the atoms in your simulation.  This means you must
+look for lines near the beginning of this file which begin with the word "atom"
+and refer to atom types which appear in the simulation you plan to run.  All
+other lines (beginning with the word "atom") must be deleted or commented out.
+(Leave the rest of the file alone.)
+
+For example:
+If you were working with methane, you would delete every line
+beginning with the word "atom", except for these two lines:
+
+
+atom         83   13    CT    "Methane CH4"                  6    12.011    4
+atom         85   46    HC    "Alkane H-C"                   1     1.008    1
+
+
+Then you are ready to run oplsaa_moltemplate.py on this file.
+
+(Note: Atom type numbers, like "83", "85", "46", etc... may vary depending on
+ when you downloaded "oplsaa.prm".)
+
+
+----- Using the "oplsaa.lt" file -----
+
+Once you have created the "oplsaa.lt" file, you can create files (like 
+ethylene.lt) which define molecules that refer to these atom types.
+Here is an excerpt from "methane.lt":
+
+import "oplsaa.lt"
+Methane inherits OPLSAA {
+  write('Data Atoms') { 
+    list of atoms goes here ...
+  }
+  write('Data Bond List') { 
+    list of bonds goes here ...
+  }
+}
+
+And then run moltemplate.
+
+
+-----------  CHARGE: -----------
+
+By default, the OPLSAA force-field assigns atom charge according to atom type.
+When you run moltemplate, it will create a file named "system.in.charges",
+containing commands like:
+
+set type 2 charge -0.42
+set type 3 charge 0.21
+
+(This assumes your main moltemplate file is named "system.lt".  If it was
+named something else, eg "polymer.lt", then the file created by moltemplate
+will be named "polymer.in.charges".)
+
+Include these commands somewhere in your LAMMPS input script 
+(or use the LAMMPS "include" command to load the commands in system.in.charges)
+
+Note that the atom numbers (eg "2", "3") in this file will not match the 
+OPLS atom numbers.  (Check the output_ttree/ttree_assignments.txt file,
+created by moltemplate, to see a table of "@atom" type numbers translated 
+from OPLSAA into LAMMPS.)
+
+----------- CREDIT -----------
+
+If you use these tools and you publish a paper using OPLSAA, please also cite 
+the TINKER program.  (Because these examples use the "oplsaa.prm" file which
+is distributed with TINKER.)  I think these are the relevant citations:
+
+1) Ponder, J. W., & Richards, F. M. (1987). "An efficient newton�like method for molecular mechanics energy minimization of large molecules. Journal of Computational Chemistry", 8(7), 1016-1024.
+
+2) Ponder, J. W, (2004) "TINKER: Software tools for molecular design", http://dasher.wustl.edu/tinker/
+
+-------------------------------
+
+Andrew Jewett and Jason Lambert
+May, 2014
+
+Please email bugs to jewett.aij@gmail.com and jlamber9@gmail.com
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/oplsaa_moltemplate.py b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/oplsaa_moltemplate.py
new file mode 100755
index 0000000000..32980aab1f
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/oplsaa_moltemplate.py
@@ -0,0 +1,408 @@
+#! /usr/bin/env python
+#
+# The purpose of this script is to create a moltemplate lt file for the oplsaa.
+# forcefield.  This will assist researchers in building complex simulations using
+# this OPLS-UA and the OPLS-AA forcefields.
+
+__author__="Jason Lambert"
+# (some additional corrections by Miguel Gonzalez and Andrew Jewett)
+__version__="0.18"
+
+import sys
+import os
+from operator import itemgetter
+
+g_program_name    = __file__.split('/')[-1]
+
+#  To do that, first make a copy of the \"oplsaa.prm\" file
+#  (which can be downloaded from the TINKER web site).
+#  The lines in this file beginning with the word \"atoms\" should
+#  define the atoms which you plan to put in your simulation. All other 
+#  lines beginning with the word \"atoms\" should be deleted.
+#  (Leave the other sections of this file alone.)
+#""")
+
+
+
+#input data from file containing opls aa force field parameters.
+try:
+   f=open(sys.argv[1],"r")
+except:
+   sys.stderr.write("Error: \n"
+   "    You need to specify a file name as an input argument:\n"
+   "    python oplsaa_moltemplate.py <forcefield file name>\n"
+   "    (or the file name is specified incorrectly)\n")
+   sys.exit()
+
+
+sys.stderr.write(g_program_name+", version "+__version__+"\n"
+                 "Reading parameter file...\n")
+
+
+#output lt file
+g=open("oplsaa.lt","w")
+
+
+
+lines = f.readlines()
+
+
+
+# Ignore/Comment out lines before the "##  Atom Type Definitions  ##" section.
+
+for i in range(0, len(lines)):
+   if (lines[i].find("##  Atom Type Definitions  ##") != -1):
+      break
+   else:
+      lines[i] = '# ' + lines[i]
+
+
+# As of late 2014, there appear to be 906 atom types, but we don't assume this.
+# First try to infer out how many atom types there were in the original 
+# oplsaa.prm file, or at least find an upper bound on the atom-type numbers.
+# (Keep track of the maximum value of the first column in the "atom" section.)
+max_atomType = 0
+num_atomTypes = 0
+for line in lines:
+   # skip over text after a # comment character
+   ic = line.find('#') 
+   if ic != -1:
+      line = (line[:ic]).strip()
+   else:
+      line = line.strip()
+   # now look for lines beginning with the word "atom"
+   tokens = line.split()
+   if ((len(tokens)>2) and (tokens[0] == "atom")):
+       num_atomTypes += 1
+       if (int(tokens[1]) > max_atomType):
+          max_atomType = int(tokens[1])
+
+if num_atomTypes > 25:
+   sys.stderr.write("\n"
+      "(Note: If your computer freezes while running "+g_program_name+",\n"
+      "       it could be because you forgot to edit the .prm file.\n"
+      "       The original \"oplsaa.prm\" file distributed with TINKER has over 900 atom\n"
+      "       types.  If you run "+g_program_name+" on this file, it may freeze or\n"
+      "       crash.  Instead, run "+g_program_name+" on a SUBSET of the OPLS atoms\n"
+      "       relevant to your problem.  To do that, delete the lines from the .prm\n"
+      "       file beginning with \"atom\" which you do not need.)\n\n")
+
+#temporary storage file
+h=open("temp.txt","w+")
+atom_lookup={} #this dictionary contains all the atom ffid's as a key and the number of atoms with that key
+#atom=[[10000,10000] for i in range(906)]  <- don't assume there are 906 atoms
+atom=[[-10000,-10000] for i in range(0,max_atomType+1)]
+#charge_by_type={} # lookup charge by atom type
+#vdw_by_type={}    # lookup epsilon & sigma paramters by atom type
+charge_by_type=[0.0 for i in range(0,max_atomType+1)]    # lookup charge by atom
+vdw_by_type=[(0.0,0.0) for i in range(0,max_atomType+1)] # lookup epsilon & sigma
+
+
+
+#atom is declared this way so for sorting purposes.  
+#atom contains the following data upon allocation
+#atom[][0]=atom_id( Important for partial charges and non_bonded interactions)
+#atom[][1]=atom_ffid( Important for stretches, bending, torsions and impropers)
+#atom[][2]=atom_mass
+#atom[][3]=partial charge
+#atom[][4]=non_bonding sigma
+#atom[][5]=non_bonding epsilon
+#atom[][6]=atom comment
+bond=[]
+#bond contains the following data
+#bond[0]=atom 1 ffid
+#bond[1]=atom 2 ffid
+#bond[2]=bond spring constant(OPLS-aa compatible)
+#bond[3]=equilibrium bond distance(Angstrom)
+angle=[]
+#angle contains the following data
+#angle[0]=atom 1 ffid
+#angle[1]=atom 2 ffid
+#angle[2]=atom 3 ffid
+#angle[3]=spring constant
+#angle[4]=equilibrium angle (degrees)
+dihedral=[]
+#dihedral contains the following data
+#dihedral[0]=atom 1 ffid
+#dihedral[1]=atom 2 ffid
+#dihedral[2]=atom 3 ffid
+#dihedral[3]=atom 4 ffid
+#dihedral[4]=v1
+#dihedral[5]=v2
+#dihedral[6]=v3
+#dihedral[7]=v4
+improper=[]
+#improper[0]=atom 1 ffid
+#improper[1]=atom 2 ffid(central atom)
+#improper[2]=atom 3 ffid
+#improper[3]=atom 4 ffid
+#improper[4]=spring coefficient
+#improper[5]=equilibrium angle
+
+
+#This section gets all the parameters from the force field file
+for line in lines:
+
+   # skip over text after a # comment character
+   ic = line.find('#') 
+   if ic != -1:
+      line = (line[:ic]).strip()
+   else:
+      line = line.strip()
+
+   if line.find("atom") == 0:
+      line=line.split()
+      atom[int(line[1])-1]=[int(line[1]),int(line[2]),float(line[-2]),
+                            0.0,0.0,0.0," ".join(line[3:-2])]    
+   elif line.find("vdw") == 0:
+      line=line.split()
+      #vdw_temp.append([float(line[1]),float(line[2]),float(line[3])])
+      if (int(line[1]) <= max_atomType):
+         vdw_by_type[int(line[1])] = (float(line[2]),float(line[3]))
+   elif line.find("bond") == 0:
+      line=line.split()
+      bond.append([int(line[1]),int(line[2]),float(line[3]),float(line[4])])
+   elif line.find("angle") == 0:
+      line=line.split()
+      angle.append([int(line[1]),int(line[2]),int(line[3]),
+      float(line[4]),float(line[5])])
+   elif line.find("torsion") == 0:
+      line=line.split()
+      dihedral.append([int(line[1]),int(line[2]),int(line[3]),int(line[4]),
+      float(line[5]),float(line[8]), float(line[11]), 0.0])
+   elif line.find("charge") == 0:
+      line=line.split()
+      #charge_temp.append([int(line[1]),float(line[2])])
+      if (int(line[1]) <= max_atomType):
+         charge_by_type[int(line[1])] = float(line[2])
+   elif line.find("imptors") == 0:
+      line=line.split()
+      improper.append([int(line[1]), int(line[2]), 
+      int(line[3]), int(line[4]), float(line[5]), float(line[6])])
+
+if len(atom) > 600:
+   sys.stderr.write("WARNING: The number of atom types in your file exceeds 600\n"
+                    "         (You were supposed to edit out the atoms you don't need.\n"
+                    "          Not doing this may crash your computer.)\n"
+                    "\n"
+                    "         Proceed? (Y/N): ")
+   reply = sys.stdin.readline()
+   if find(reply.strip().lower(), 'y') != 0:
+      exit(0)
+
+#adding the charge and Lennard Jones parameters to
+#to each atom type.
+#----------------------------------------------#
+for i in range(0,len(atom)):
+   atom_type_num = atom[i][0]
+   #q = charge_by_type.get(atomTypeNum)
+   #if q:
+   #   atom[i][3] = q
+   if atom_type_num != -10000:
+      q = charge_by_type[atom_type_num]
+      atom[i][3] = q
+
+for i in range(0,len(atom)):
+   atom_type_num = atom[i][0]
+   #vdw_params = vdw_by_type.get(atomTypeNum)
+   #if vdw_params:
+   #   atom[i][4] = vdw_params[0]
+   #   atom[i][5] = vdw_params[1]
+   if atom_type_num != -10000:
+      vdw_params = vdw_by_type[atom_type_num]
+      atom[i][4] = vdw_params[0]
+      atom[i][5] = vdw_params[1]
+   
+del(charge_by_type)
+del(vdw_by_type)
+
+#----------------------------------------------------------#
+#begin writing content to lt file
+g.write("OPLSAA {\n\n" )
+
+#write out the atom masses
+#----------------------------------------------------------#
+g.write("  write_once(\"Data Masses\"){\n")#checked with gaff
+for i,x in enumerate(atom):
+   if x[0] != -10000:
+     g.write("    @atom:{} {} #{} partial charge={}\n".format(
+     x[0],x[2],x[6],x[3]))
+g.write("  } #(end of atom masses)\n\n")
+#----------------------------------------------------------#
+
+
+#write out the pair coefficients
+#----------------------------------------------------------#
+g.write("  write_once(\"In Settings\"){\n")#checked with gaff
+for i,x in enumerate(atom):
+  if x[0] != -10000:
+   g.write("    pair_coeff @atom:{0} @atom:{0} lj/cut/coul/long {1} {2}\n".format(x[0],x[5],x[4]))
+g.write("  } #(end of pair coeffs)\n\n")
+
+g.write("  write_once(\"In Charges\"){\n")#checked with gaff
+for i,x in enumerate(atom):
+  if x[0] != -10000:
+   g.write("    set type @atom:{0} charge {1}\n".format(x[0],x[3]))
+g.write("  } #(end of atom charges)\n\n")
+
+#-----------------------------------------------------------#
+
+# This part of the code creates a lookup dictionary
+# that allows you to find every type of atom by its 
+# force field id. force field id is the id number
+# relevant to bonds, angles, dihedrals, and impropers.
+# This greatly increases the speed of angle, bond, dihedral
+# and improper assignment.
+#------------------------------------------------------------#
+atom=sorted(atom,key=itemgetter(1))
+atom_ffid=0
+for x in atom:
+        if x[1]==atom_ffid:
+                atom_lookup[x[1]].append(x[0])
+        elif x[1]>atom_ffid:
+           atom_lookup[x[1]]=[x[0]]
+           atom_ffid=x[1]
+atom_lookup[0]=["*"]
+#-------------------------------------------------------------#
+
+
+#writing out the bond coefficients and bond parameters#
+#-------------------------------------------------------------#
+g.write("  write_once(\"In Settings\") {\n")
+index1=0
+for x in bond:
+  for y in atom_lookup.get(x[0],[]):
+    for z in atom_lookup.get(x[1],[]):
+      #g.write("    bond_coeff @bond:{}-{} harmonic {} {}\n".format(y,z,x[2]/2,x[3]))
+      # Miguel Gonzales corrected this line to:
+      g.write("    bond_coeff @bond:{}-{} harmonic {} {}\n".format(y,z,x[2],x[3]))
+      h.write("    @bond:{0}-{1} @atom:{0} @atom:{1}\n".format(y,z))
+g.write("  } #(end of bond_coeffs)\n\n")
+h.seek(0,0)      
+g.write("  write_once(\"Data Bonds By Type\") {\n")
+for line in h.readlines():
+  g.write(line)
+g.write("  } #(end of bonds by type)\n\n")
+del(bond)
+h.close()
+#-----------------------------------------------------------#
+h=open("temp.txt","w+")
+
+#writing out angle coefficients and angles by type.---------#
+#-----------------------------------------------------------#  
+g.write("  write_once(\"Data Angles By Type\"){\n") 
+for x in angle:
+  for y in atom_lookup.get(x[0],[]):
+    for z in atom_lookup.get(x[1],[]):
+      for u in atom_lookup.get(x[2],[]):
+         #print(y,z,u,x)
+         #h.write("    angle_coeff @angle:{}-{}-{} harmonic {} {}\n".format(y,z,u,x[3]/2.0,x[4]))
+         # Miguel Gonzales corrected this line:
+         h.write("    angle_coeff @angle:{}-{}-{} harmonic {} {}\n".format(y,z,u,x[3],x[4]))
+         g.write("    @angle:{0}-{1}-{2} @atom:{0} @atom:{1} @atom:{2}\n".format(y,z,u))
+
+
+g.write("  } #(end of angles by type)\n\n") 
+h.seek(0,0)
+g.write("  write_once(\"In Settings\" ){\n")
+for line in h.readlines():
+        g.write(line)
+g.write("  } #(end of angle_coeffs)\n\n")                    
+del(angle)           
+h.close()
+#----------------------------------------------------------#
+
+#writing dihedrals by type and dihedral coefficients-------#
+h=h=open("temp.txt","w+")
+g.write("  write_once(\"Data Dihedrals By Type\") {\n")
+#print(atom_lookup)
+for x in dihedral:
+  for y in atom_lookup.get(x[0],[]):
+    for z in atom_lookup.get(x[1],[]):
+      for u in atom_lookup.get(x[2],[]): 
+        for v in atom_lookup.get(x[3],[]):
+          if x[0]!=0 and x[3]!=0:
+            g.write("    @dihedral:{0}-{1}-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(
+            y,z,u,v))
+            h.write("    dihedral_coeff @dihedral:{}-{}-{}-{} opls {} {} {} {}\n".format(
+            y,z,u,v,x[4],x[5],x[6],x[7]))
+          elif x[0]==0 and x[3]!=0:
+            g.write("    @dihedral:0-{1}-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(
+            y,z,u,v))
+            h.write("    dihedral_coeff @dihedral:0-{}-{}-{} opls {} {} {} {}\n".format(
+            z,u,v,x[4],x[5],x[6],x[7]))
+          elif x[0]==0 and x[3]==0:
+            g.write("    @dihedral:0-{1}-{2}-0 @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(
+            y,z,u,v))
+            #h.write("    dihedral_coeff @dihedral:0-{}-{}-0 harmonic {} {} {} {}\n".format(
+            h.write("    dihedral_coeff @dihedral:0-{}-{}-0 opls {} {} {} {}\n".format(
+            z,u,x[4],x[5],x[6],x[7]))       
+ 
+del(dihedral)
+g.write("  } #(end of Dihedrals by type)\n\n")               
+h.seek(0,0)   
+g.write("  write_once(\"In Settings\") {\n") 
+for line in h.readlines():
+   g.write(line)
+g.write("  } #(end of dihedral_coeffs)\n\n")
+h.close()
+#-----------------------------------------------------------------------#
+
+#----writing out improper coefficients and impropers by type------------# 
+h=open("temp.txt","w+")
+g.write("  write_once(\"Data Impropers By Type (opls_imp.py)\") {\n")
+for x in improper:
+  for y in atom_lookup.get(x[0],[]):
+    for z in atom_lookup.get(x[1],[]):
+      for u in atom_lookup.get(x[2],[]): 
+        for v in atom_lookup.get(x[3],[]):
+         # Notation: let I,J,K,L denote the atom types ("biotypes") 
+         #  listed in the order they appear in the "oplsaa.prm" file.
+         # (I think J and L are represented by "u" and "v" in the code here.)
+         # It looks like the "oplsaa.prm" file distributed with tinker
+         # treats the third atom ("K") as the central atom.
+         # After checking the code, it appears that the improper angle is
+         # calculated as the angle between the I,J,K and the J,K,L planes
+         if x[0]==0 and x[1]==0 and x[3]==0:
+            g.write("    @improper:0-0-{2}-0 @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(y,z,u,v))
+            h.write("    improper_coeff @improper:0-0-{2}-0 harmonic {4} {5} \n".format(y,z,u,v,x[4]/2,180))
+         else:
+            g.write("    @improper:0-0-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(y,z,u,v))
+            h.write("    improper_coeff @improper:0-0-{2}-{3} harmonic {4} {5} \n".format(y,z,u,v,x[4]/2,180))
+
+
+g.write("  } #(end of impropers by type)\n\n") 
+h.seek(0,0)   
+g.write("  write_once(\"In Settings\") {\n") 
+for line in h.readlines():
+   g.write(line)
+g.write("  } #(end of improp_coeffs)\n\n")
+#-----------------------------------------------------------------------#
+
+#This section writes out the input parameters required for an opls-aa simulation
+# lammps.
+g.write("  write_once(\"In Init\") {\n")
+g.write("    units real\n")
+g.write("    atom_style full\n")
+g.write("    bond_style hybrid harmonic\n")
+g.write("    angle_style hybrid harmonic\n")
+g.write("    dihedral_style hybrid opls\n")
+g.write("    improper_style hybrid harmonic\n")
+#g.write("    pair_style hybrid lj/cut/coul/cut 10.0 10.0\n")
+g.write("    pair_style hybrid lj/cut/coul/long 10.0 10.0\n")
+g.write("    pair_modify mix geometric\n")
+g.write("    special_bonds lj/coul 0.0 0.0 0.5\n")    
+g.write("    kspace_style pppm 0.0001\n")
+g.write("  } #end of init parameters\n\n")
+g.write("} # OPLSAA\n")
+f.close()
+g.close()
+h.close()
+os.remove("temp.txt")
+
+
+sys.stderr.write("...finished.\n")
+
+
+
+   
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
new file mode 100644
index 0000000000..923aacac00
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
@@ -0,0 +1,5125 @@
+# This is a modified version of the file "oplsaa.prm" distributed with TINKER
+# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
+# In this version, all of the lines beginning with "atom" have been deleted 
+# except for the atom types we will be using in this simulation
+#
+# If you use this file, please also cite the software this file comes from:
+#
+# Ponder, J. W., and Richards, F. M. J. Comput. Chem. (1987) 8(7), 1016-1024
+# "An efficient newton�like method for molecular mechanics energy 
+#  minimization of large molecules." 
+#
+# Ponder, J. W, (2004) 
+# "TINKER: Software tools for molecular design"
+# http://dasher.wustl.edu/tinker/
+
+      ##############################
+      ##                          ##
+      ##  Force Field Definition  ##
+      ##                          ##
+      ##############################
+
+
+forcefield              OPLS-AA
+
+vdwindex                TYPE
+vdwtype                 LENNARD-JONES
+radiusrule              GEOMETRIC
+radiustype              SIGMA
+radiussize              DIAMETER
+epsilonrule             GEOMETRIC
+torsionunit             0.5
+imptorunit              0.5
+vdw-14-scale            2.0
+chg-14-scale            2.0
+electric                332.06
+dielectric              1.0
+
+
+      #############################
+      ##                         ##
+      ##  Literature References  ##
+      ##                         ##
+      #############################
+
+
+The parameters supplied with TINKER are from "OPLS All-Atom Parameters
+for Organic Molecules, Ions, Peptides & Nucleic Acids, July 2008" as
+provided by W. L. Jorgensen, Yale University during June 2009. These
+parameters are taken from those distributed with BOSS Version 4.8.
+
+Note that "atom type" numbers and not "atom class" numbers are used
+to index van der Waals parameters, see the "vdwindex" keyword above
+
+The atom types with (UA) in the description are "united atom" values,
+ie, OPLS-UA, where any nonpolar hydrogen atoms are combined onto their
+attached atoms. All other parameters are "all-atom", OPLS-AA, including
+explicit hydrogen atoms.
+
+
+      #############################
+      ##                         ##
+      ##  Atom Type Definitions  ##
+      ##                         ##
+      #############################
+
+
+atom         76   42    OW    "SPC Water O"                  8    15.999    2
+atom         77   43    HW    "SPC Water H"                  1     1.008    1
+
+
+      ################################
+      ##                            ##
+      ##  Van der Waals Parameters  ##
+      ##                            ##
+      ################################
+
+
+vdw           1               2.9400     0.0610
+vdw           2               3.9050     0.1180
+vdw           3               3.7500     0.1050
+vdw           4               2.9600     0.2100
+vdw           5               3.0000     0.1700
+vdw           6               3.9100     0.1600
+vdw           7               0.0000     0.0000
+vdw           8               3.7300     0.2940
+vdw           9               3.7750     0.2070
+vdw          10               3.9050     0.1750
+vdw          11               3.9100     0.1600
+vdw          12               3.9600     0.1450
+vdw          13               3.9050     0.1180
+vdw          14               3.8500     0.1400
+vdw          15               3.8500     0.0800
+vdw          16               3.8000     0.1150
+vdw          17               3.7500     0.1100
+vdw          18               3.8000     0.0500
+vdw          19               3.7500     0.1050
+vdw          20               3.0700     0.1700
+vdw          21               0.0000     0.0000
+vdw          22               3.7750     0.2070
+vdw          23               3.9050     0.1180
+vdw          24               3.7000     0.2500
+vdw          25               3.5500     0.2500
+vdw          26               3.5500     0.2500
+vdw          27               3.5500     0.2500
+vdw          28               0.0000     0.0000
+vdw          29               0.0000     0.0000
+vdw          30               3.7750     0.2070
+vdw          31               3.9050     0.1180
+vdw          32               3.8000     0.1700
+vdw          33               3.8000     0.1180
+vdw          34               3.8000     0.1700
+vdw          35               3.8000     0.1180
+vdw          36               3.2000     0.1700
+vdw          37               3.6500     0.1500
+vdw          38               3.7750     0.2070
+vdw          39               3.8500     0.0800
+vdw          40               3.8000     0.0500
+vdw          41               3.0000     0.1700
+vdw          42               3.8000     0.1700
+vdw          43               3.8000     0.1180
+vdw          44               3.8000     0.1180
+vdw          45               3.4000     0.3000
+vdw          46               3.8000     0.0800
+vdw          47               3.4700     0.3000
+vdw          48               3.8000     0.0500
+vdw          49               3.4700     0.2660
+vdw          50               3.5600     0.3950
+vdw          51               2.9300     0.2800
+vdw          52               3.8100     0.1600
+vdw          53               2.9600     0.2100
+vdw          54               3.2500     0.1700
+vdw          55               3.8000     0.1150
+vdw          56               3.8000     0.1700
+vdw          57               0.0000     0.0000
+vdw          58               2.5560     0.0200
+vdw          59               2.7800     0.0690
+vdw          60               3.4010     0.2339
+vdw          61               3.6240     0.3170
+vdw          62               3.9350     0.4330
+vdw          63              3.15061     0.1521
+vdw          64               0.0000     0.0000
+vdw          65              3.15365     0.1550
+vdw          66               0.0000     0.0000
+vdw          67               0.0000     0.0000
+vdw          68               3.1760     0.1500
+vdw          69               0.0000     0.0000
+vdw          70               3.2700     0.1000
+vdw          71               0.0000     0.0000
+vdw          72               0.0000     0.0000
+vdw          73               3.1200     0.1600
+vdw          74               0.0000     0.0000
+vdw          75               0.0000     0.0000
+vdw          76              3.16557     0.1554
+vdw          77               0.0000     0.0000
+vdw          78               3.4200     0.1700
+vdw          79               0.0000     0.0000
+vdw          80               3.5000     0.0660
+vdw          81               3.5000     0.0660
+vdw          82               3.5000     0.0660
+vdw          83               3.5000     0.0660
+vdw          84               3.5000     0.0660
+vdw          85               2.5000     0.0300
+vdw          86               3.5500     0.0760
+vdw          87               3.5500     0.0760
+vdw          88               3.5500     0.0760
+vdw          89               2.4200     0.0300
+vdw          90               3.5500     0.0700
+vdw          91               2.4200     0.0300
+vdw          92               3.5500     0.0700
+vdw          93               3.5000     0.0660
+vdw          94               3.5000     0.0660
+vdw          95               3.5500     0.0760
+vdw          96               3.1200     0.1700
+vdw          97               0.0000     0.0000
+vdw          98               2.5000     0.0300
+vdw          99               3.5000     0.0660
+vdw         100               3.5000     0.0660
+vdw         101               3.5000     0.0660
+vdw         102               3.5000     0.0660
+vdw         103               3.2500     0.0620
+vdw         104               3.0700     0.1700
+vdw         105               0.0000     0.0000
+vdw         106               2.9400     0.0610
+vdw         107               2.5000     0.0300
+vdw         108               3.5500     0.0700
+vdw         109               3.0700     0.1700
+vdw         110               0.0000     0.0000
+vdw         111               3.0700     0.1700
+vdw         112               0.0000     0.0000
+vdw         113               3.0700     0.1700
+vdw         114               0.0000     0.0000
+vdw         115               3.5000     0.0660
+vdw         116               3.5000     0.0660
+vdw         117               3.5000     0.0660
+vdw         118               2.5000     0.0300
+vdw         119               2.9000     0.1400
+vdw         120               3.5500     0.0760
+vdw         121               2.9000     0.1400
+vdw         122               2.9000     0.1400
+vdw         123               3.5000     0.0660
+vdw         124               3.5000     0.0660
+vdw         125               3.5000     0.0660
+vdw         126               3.5000     0.0660
+vdw         127               2.5000     0.0300
+vdw         128               2.9000     0.1400
+vdw         129               3.0700     0.1700
+vdw         130               0.0000     0.0000
+vdw         131               3.5000     0.0660
+vdw         132               2.5000     0.0300
+vdw         133               3.5000     0.0660
+vdw         134               2.5000     0.0300
+vdw         135               3.5000     0.0660
+vdw         136               2.5000     0.0300
+vdw         137               3.5000     0.0660
+vdw         138               2.5000     0.0300
+vdw         139               3.5000     0.0660
+vdw         140               3.5000     0.0660
+vdw         141               3.5500     0.0700
+vdw         142               3.5500     0.2500
+vdw         143               3.7000     0.2500
+vdw         144               3.5500     0.2500
+vdw         145               3.5500     0.2500
+vdw         146               0.0000     0.0000
+vdw         147               0.0000     0.0000
+vdw         148               3.5000     0.0660
+vdw         149               3.5000     0.0660
+vdw         150               3.5000     0.0660
+vdw         151               3.5000     0.0660
+vdw         152               3.5000     0.0660
+vdw         153               3.5000     0.0660
+vdw         154               3.5000     0.0660
+vdw         155               3.5000     0.0660
+vdw         156               3.5000     0.0660
+vdw         157               3.5000     0.0660
+vdw         158               3.5000     0.0660
+vdw         159               3.5000     0.0660
+vdw         160               3.5000     0.0660
+vdw         161               3.5000     0.0660
+vdw         162               3.5000     0.0660
+vdw         163               3.5500     0.0700
+vdw         164               3.5500     0.2500
+vdw         165               3.5000     0.0660
+vdw         166               3.5000     0.0660
+vdw         167               3.5000     0.0660
+vdw         168               3.4000     0.3000
+vdw         169               3.5500     0.0760
+vdw         170               3.5500     0.0700
+vdw         171               3.5000     0.0660
+vdw         172               3.5000     0.0660
+vdw         173               3.7500     0.1050
+vdw         174               3.7500     0.1050
+vdw         175               3.7500     0.1050
+vdw         176               3.7500     0.1050
+vdw         177               3.7500     0.1050
+vdw         178               2.9600     0.2100
+vdw         179               3.2500     0.1700
+vdw         180               3.2500     0.1700
+vdw         181               3.2500     0.1700
+vdw         182               0.0000     0.0000
+vdw         183               0.0000     0.0000
+vdw         184               3.5000     0.0660
+vdw         185               3.5000     0.0660
+vdw         186               3.5000     0.0660
+vdw         187               3.5000     0.0660
+vdw         188               3.5000     0.0660
+vdw         189               3.7500     0.1050
+vdw         190               2.9600     0.2100
+vdw         191               3.2500     0.1700
+vdw         192               0.0000     0.0000
+vdw         193               3.2500     0.1700
+vdw         194               3.7500     0.1050
+vdw         195               2.9600     0.2100
+vdw         196               0.0000     0.0000
+vdw         197               2.5000     0.0200
+vdw         198               3.5000     0.0660
+vdw         199               3.5000     0.0660
+vdw         200               3.5000     0.0660
+vdw         201               3.5000     0.0660
+vdw         202               3.5500     0.0700
+vdw         203               3.6500     0.1500
+vdw         204               3.2000     0.1700
+vdw         205               3.5500     0.0700
+vdw         206               3.4000     0.3000
+vdw         207               3.2500     0.1700
+vdw         208               3.5500     0.0700
+vdw         209               3.7500     0.1050
+vdw         210               2.9600     0.2100
+vdw         211               3.0000     0.1700
+vdw         212               0.0000     0.0000
+vdw         213               3.7500     0.1050
+vdw         214               2.9600     0.2100
+vdw         215               3.5000     0.0660
+vdw         216               3.5000     0.0660
+vdw         217               3.5000     0.0660
+vdw         218               3.5000     0.0660
+vdw         219               3.7500     0.1050
+vdw         220               2.9600     0.2100
+vdw         221               2.4200     0.0150
+vdw         222               3.7500     0.1050
+vdw         223               2.9600     0.2100
+vdw         224               2.4200     0.0150
+vdw         225               3.5000     0.0660
+vdw         226               3.5000     0.0660
+vdw         227               3.5000     0.0660
+vdw         228               3.5000     0.0660
+vdw         229               3.2500     0.1700
+vdw         230               3.2500     0.1700
+vdw         231               3.2500     0.1700
+vdw         232               0.0000     0.0000
+vdw         233               0.0000     0.0000
+vdw         234               3.5000     0.0660
+vdw         235               3.5000     0.0660
+vdw         236               3.5000     0.0660
+vdw         237               3.5000     0.0660
+vdw         238               3.5000     0.0660
+vdw         239               3.5000     0.0660
+vdw         240               3.5000     0.0660
+vdw         241               3.5000     0.0660
+vdw         242               3.5000     0.0660
+vdw         243               3.2500     0.1700
+vdw         244               0.0000     0.0000
+vdw         245               3.5500     0.0500
+vdw         246               3.2500     0.1700
+vdw         247               0.0000     0.0000
+vdw         248               3.5000     0.0660
+vdw         249               3.5000     0.0660
+vdw         250               3.5000     0.0660
+vdw         251               3.5000     0.0660
+vdw         252               3.2500     0.1700
+vdw         253               0.0000     0.0000
+vdw         254               3.2500     0.1700
+vdw         255               3.5000     0.0800
+vdw         256               3.2500     0.1700
+vdw         257               0.0000     0.0000
+vdw         258               3.5000     0.0800
+vdw         259               2.5000     0.0500
+vdw         260               3.5000     0.0800
+vdw         261               2.5000     0.0500
+vdw         262               3.2500     0.1700
+vdw         263               3.7500     0.1050
+vdw         264               3.2500     0.1700
+vdw         265               3.7500     0.1050
+vdw         266               3.5000     0.0800
+vdw         267               3.5000     0.0800
+vdw         268               0.0000     0.0000
+vdw         269               2.9600     0.2100
+vdw         270               0.0000     0.0000
+vdw         271               2.9600     0.2100
+vdw         272               2.5000     0.0500
+vdw         273               2.5000     0.0500
+vdw         274               3.5000     0.0800
+vdw         275               2.5000     0.0500
+vdw         276               3.2500     0.1700
+vdw         277               3.7500     0.1050
+vdw         278               3.2500     0.1700
+vdw         279               3.5000     0.0800
+vdw         280               3.5000     0.0800
+vdw         281               3.5000     0.0800
+vdw         282               0.0000     0.0000
+vdw         283               2.9600     0.2100
+vdw         284               3.2500     0.1700
+vdw         285               0.0000     0.0000
+vdw         286               0.0000     0.0000
+vdw         287               2.5000     0.0500
+vdw         288               2.5000     0.0500
+vdw         289               3.2500     0.1700
+vdw         290               3.5000     0.0800
+vdw         291               3.2500     0.1700
+vdw         292               3.5000     0.0800
+vdw         293               3.5000     0.0800
+vdw         294               3.5000     0.0800
+vdw         295               3.2500     0.1700
+vdw         296               3.5000     0.0800
+vdw         297               3.2500     0.1700
+vdw         298               2.5000     0.0500
+vdw         299               3.2500     0.1700
+vdw         300               0.0000     0.0000
+vdw         301               0.0000     0.0000
+vdw         302               2.5000     0.0500
+vdw         303               0.0000     0.0000
+vdw         304               3.2500     0.1700
+vdw         305               3.5000     0.0800
+vdw         306               3.2500     0.1700
+vdw         307               3.5000     0.0800
+vdw         308               3.5000     0.0800
+vdw         309               3.7500     0.1050
+vdw         310               0.0000     0.0000
+vdw         311               3.2500     0.1700
+vdw         312               0.0000     0.0000
+vdw         313               2.9600     0.2100
+vdw         314               3.5000     0.0800
+vdw         315               2.5000     0.0500
+vdw         316               3.5000     0.0800
+vdw         317               2.5000     0.0500
+vdw         318               3.5000     0.0800
+vdw         319               2.5000     0.0500
+vdw         320               3.2500     0.1700
+vdw         321               3.7500     0.1050
+vdw         322               3.2500     0.1700
+vdw         323               3.5000     0.0800
+vdw         324               3.5000     0.0800
+vdw         325               3.5000     0.0800
+vdw         326               0.0000     0.0000
+vdw         327               2.9600     0.2100
+vdw         328               0.0000     0.0000
+vdw         329               3.2500     0.1700
+vdw         330               0.0000     0.0000
+vdw         331               0.0000     0.0000
+vdw         332               2.5000     0.0500
+vdw         333               2.5000     0.0500
+vdw         334               3.5000     0.0800
+vdw         335               2.5000     0.0500
+vdw         336               3.7400     0.2000
+vdw         337               2.9600     0.2100
+vdw         338               3.0000     0.1700
+vdw         339               3.5500     0.0660
+vdw         340               3.5000     0.0800
+vdw         341               3.4000     0.3000
+vdw         342               3.5500     0.0760
+vdw         343               3.0500     0.7100
+vdw         344               4.0200     0.7100
+vdw         345               4.2800     0.7100
+vdw         346               4.8100     0.7100
+vdw         347               5.3400     0.0005
+vdw         348               2.8700     0.0005
+vdw         349               4.0700     0.0005
+vdw         350               5.1700     0.0005
+vdw         351               5.6000     0.0005
+vdw         352               6.2000     0.0005
+vdw         353             1.644471     0.875044
+vdw         354             2.412031     0.449657
+vdw         355             3.102688     0.118226
+vdw         356             3.816610     0.047096
+vdw         357               4.2000     0.3000
+vdw         358               2.5000     0.0500
+vdw         359               4.2500     0.5000
+vdw         360               4.2000     0.3000
+vdw         361               2.5000     0.0500
+vdw         362               3.1500     0.2500
+vdw         363               4.2000     0.3000
+vdw         364               2.5000     0.0500
+vdw         365               3.6500     0.1500
+vdw         366               3.4000     0.2500
+vdw         367               4.2000     0.3000
+vdw         368               2.5000     0.0500
+vdw         369               3.4000     0.2500
+vdw         370               2.5000     0.0500
+vdw         371               4.2000     0.3000
+vdw         372               2.5000     0.0500
+vdw         373               4.2000     0.3000
+vdw         374               2.5000     0.0500
+vdw         375               0.0000     0.0000
+vdw         376               3.2000     0.2500
+vdw         377               0.0000     0.0000
+vdw         378              2.81524     0.4000
+vdw         379              3.11815     0.2000
+vdw         380               2.9000     0.1400
+vdw         381               3.7400     0.2000
+vdw         382               3.1500     0.2000
+vdw         383               2.9000     0.1400
+vdw         384               3.5000     0.0660
+vdw         385               2.5000     0.0300
+vdw         386               3.7400     0.2000
+vdw         387               3.1500     0.2000
+vdw         388               2.9000     0.1400
+vdw         389               3.5000     0.0660
+vdw         390               2.5000     0.0300
+vdw         391               3.7400     0.2000
+vdw         392               3.1500     0.2000
+vdw         393               2.9000     0.1400
+vdw         394               3.5000     0.0660
+vdw         395               2.5000     0.0300
+vdw         396               3.5000     0.0660
+vdw         397               2.5000     0.0300
+vdw         398               3.5500     0.0700
+vdw         399               3.5000     0.0660
+vdw         400               2.5000     0.0300
+vdw         401               3.5500     0.0700
+vdw         402               3.5000     0.0660
+vdw         403               2.5000     0.0300
+vdw         404               3.5500     0.0700
+vdw         405               3.5000     0.0660
+vdw         406               3.7500     0.1050
+vdw         407               2.9600     0.2100
+vdw         408               3.0000     0.1700
+vdw         409               3.5000     0.0660
+vdw         410               2.4200     0.0150
+vdw         411               3.7500     0.1050
+vdw         412               3.7500     0.1050
+vdw         413               3.5500     0.0700
+vdw         414               3.0000     0.1700
+vdw         415               3.5500     0.2500
+vdw         416               2.9600     0.1700
+vdw         417               3.5000     0.0660
+vdw         418               2.5000     0.0300
+vdw         419               3.2500     0.1700
+vdw         420               0.0000     0.0000
+vdw         421               3.2500     0.1700
+vdw         422               0.0000     0.0000
+vdw         423               3.5000     0.0660
+vdw         424               2.5000     0.0300
+vdw         425               3.5000     0.0660
+vdw         426               2.5000     0.0300
+vdw         427               3.5000     0.0660
+vdw         428               2.5000     0.0300
+vdw         429               3.5500     0.0700
+vdw         430               3.5500     0.0700
+vdw         431               3.5000     0.0660
+vdw         432               3.5000     0.0660
+vdw         433               3.5000     0.0660
+vdw         434               3.5500     0.2500
+vdw         435               2.9600     0.1700
+vdw         436               3.5600     0.3950
+vdw         437               3.5600     0.3950
+vdw         438               2.9300     0.2800
+vdw         439               3.5000     0.0660
+vdw         440               3.5000     0.0660
+vdw         441               3.5500     0.0700
+vdw         442               3.5500     0.0700
+vdw         443               3.5500     0.0700
+vdw         444               3.2500     0.1700
+vdw         445               0.0000     0.0000
+vdw         446               3.5000     0.0660
+vdw         447               3.5500     0.0700
+vdw         448               3.5500     0.0700
+vdw         449               3.5500     0.0700
+vdw         450               3.5500     0.0700
+vdw         451               3.5500     0.0700
+vdw         452               3.2500     0.1700
+vdw         453               3.2500     0.1700
+vdw         454               0.0000     0.0000
+vdw         455               3.5500     0.0700
+vdw         456               3.5000     0.0660
+vdw         457               3.5000     0.0660
+vdw         458               3.5500     0.0760
+vdw         459               3.5500     0.0760
+vdw         460               3.5500     0.0700
+vdw         461               3.2500     0.1700
+vdw         462               3.5500     0.0700
+vdw         463               3.5500     0.0700
+vdw         464               3.5500     0.0700
+vdw         465               2.4200     0.0300
+vdw         466               2.4200     0.0300
+vdw         467               2.4200     0.0300
+vdw         468               3.2500     0.1700
+vdw         469               3.5500     0.0700
+vdw         470               2.4200     0.0300
+vdw         471               3.2500     0.1700
+vdw         472               3.5500     0.0700
+vdw         473               3.5500     0.0700
+vdw         474               3.5500     0.0700
+vdw         475               2.4200     0.0300
+vdw         476               2.4200     0.0300
+vdw         477               2.4200     0.0300
+vdw         478               3.2500     0.1700
+vdw         479               3.5500     0.0700
+vdw         480               3.5500     0.0700
+vdw         481               2.4200     0.0300
+vdw         482               2.4200     0.0300
+vdw         483               3.2500     0.1700
+vdw         484               3.5500     0.0700
+vdw         485               3.5500     0.0700
+vdw         486               0.0000     0.0000
+vdw         487               2.4200     0.0300
+vdw         488               2.4200     0.0300
+vdw         489               3.2500     0.1700
+vdw         490               3.2500     0.1700
+vdw         491               3.5500     0.0700
+vdw         492               3.5500     0.0700
+vdw         493               3.5500     0.0700
+vdw         494               0.0000     0.0000
+vdw         495               2.4200     0.0300
+vdw         496               2.4200     0.0300
+vdw         497               2.4200     0.0300
+vdw         498               3.2500     0.1700
+vdw         499               3.5500     0.0700
+vdw         500               3.2500     0.1700
+vdw         501               3.5500     0.0700
+vdw         502               3.5500     0.0700
+vdw         503               0.0000     0.0000
+vdw         504               2.4200     0.0300
+vdw         505               2.4200     0.0300
+vdw         506               2.4200     0.0300
+vdw         507               2.9000     0.1400
+vdw         508               3.5500     0.0700
+vdw         509               3.5500     0.0760
+vdw         510               2.4200     0.0300
+vdw         511               2.4200     0.0300
+vdw         512               2.9000     0.1400
+vdw         513               3.5500     0.0700
+vdw         514               3.2500     0.1700
+vdw         515               3.5500     0.0700
+vdw         516               3.5500     0.0700
+vdw         517               2.4200     0.0300
+vdw         518               2.4200     0.0300
+vdw         519               2.4200     0.0300
+vdw         520               2.9000     0.1400
+vdw         521               3.2500     0.1700
+vdw         522               3.5500     0.0700
+vdw         523               3.5500     0.0700
+vdw         524               3.5500     0.0700
+vdw         525               2.4200     0.0300
+vdw         526               2.4200     0.0300
+vdw         527               2.4200     0.0300
+vdw         528               3.2500     0.1700
+vdw         529               3.5500     0.0700
+vdw         530               3.5500     0.0700
+vdw         531               3.5500     0.0700
+vdw         532               3.5500     0.0700
+vdw         533               3.5500     0.0700
+vdw         534               3.5500     0.0700
+vdw         535               3.5500     0.0700
+vdw         536               3.5500     0.0700
+vdw         537               0.0000     0.0000
+vdw         538               2.4200     0.0300
+vdw         539               2.4200     0.0300
+vdw         540               2.4200     0.0300
+vdw         541               2.4200     0.0300
+vdw         542               2.4200     0.0300
+vdw         543               2.4200     0.0300
+vdw         544               3.2500     0.1700
+vdw         545               3.5500     0.0700
+vdw         546               3.5500     0.0700
+vdw         547               3.5500     0.0700
+vdw         548               3.5500     0.0700
+vdw         549               3.5500     0.0700
+vdw         550               3.5500     0.0700
+vdw         551               3.5500     0.0700
+vdw         552               3.5500     0.0700
+vdw         553               3.5500     0.0700
+vdw         554               2.4200     0.0300
+vdw         555               2.4200     0.0300
+vdw         556               2.4200     0.0300
+vdw         557               2.4200     0.0300
+vdw         558               2.4200     0.0300
+vdw         559               2.4200     0.0300
+vdw         560               2.4200     0.0300
+vdw         561               3.2500     0.1700
+vdw         562               3.5500     0.0700
+vdw         563               3.2500     0.1700
+vdw         564               3.5500     0.0700
+vdw         565               3.5500     0.0700
+vdw         566               3.5500     0.0700
+vdw         567               3.2500     0.1700
+vdw         568               3.5500     0.0700
+vdw         569               3.2500     0.1700
+vdw         570               2.4200     0.0300
+vdw         571               2.4200     0.0300
+vdw         572               2.4200     0.0300
+vdw         573               0.0000     0.0000
+vdw         574               3.5500     0.2500
+vdw         575               3.5500     0.0700
+vdw         576               3.2500     0.1700
+vdw         577               3.5500     0.0700
+vdw         578               3.5500     0.0700
+vdw         579               2.4200     0.0300
+vdw         580               2.4200     0.0300
+vdw         581               2.4200     0.0300
+vdw         582               3.2500     0.1700
+vdw         583               3.5500     0.0700
+vdw         584               2.4200     0.0300
+vdw         585               3.5500     0.0700
+vdw         586               3.5000     0.0660
+vdw         587               3.2500     0.1700
+vdw         588               3.5500     0.0700
+vdw         589               3.5500     0.0700
+vdw         590               3.5500     0.0700
+vdw         591               3.5500     0.0700
+vdw         592               3.5500     0.0700
+vdw         593               3.5500     0.0700
+vdw         594               2.4200     0.0300
+vdw         595               2.4200     0.0300
+vdw         596               2.4200     0.0300
+vdw         597               2.4200     0.0300
+vdw         598               3.2500     0.1700
+vdw         599               3.5500     0.0700
+vdw         600               3.2500     0.1700
+vdw         601               3.5500     0.0700
+vdw         602               3.5500     0.0700
+vdw         603               3.5000     0.0660
+vdw         604               2.4200     0.0300
+vdw         605               2.4200     0.0300
+vdw         606               2.4200     0.0300
+vdw         607               2.5000     0.0300
+vdw         608               3.5000     0.0660
+vdw         609               3.5000     0.0660
+vdw         610               3.5000     0.0660
+vdw         611               3.5000     0.0660
+vdw         612               3.5000     0.0660
+vdw         613               3.5000     0.0660
+vdw         614               3.5000     0.0660
+vdw         615               3.5000     0.0660
+vdw         616               3.5000     0.0660
+vdw         617               3.5000     0.0660
+vdw         618               3.5000     0.0660
+vdw         619               3.5000     0.0660
+vdw         620               3.5000     0.0660
+vdw         621               3.5000     0.0660
+vdw         622               3.5000     0.0660
+vdw         623               3.5500     0.2500
+vdw         624               0.0000     0.0000
+vdw         625               3.5500     0.0700
+vdw         626               3.7500     0.1050
+vdw         627               3.2500     0.1700
+vdw         628               3.5000     0.0660
+vdw         629               3.5000     0.0660
+vdw         630               3.5000     0.0660
+vdw         631               3.5500     0.0700
+vdw         632               3.5500     0.0700
+vdw         633               3.5500     0.0700
+vdw         634               3.5500     0.0700
+vdw         635               3.5500     0.0700
+vdw         636               3.5500     0.0700
+vdw         637               3.5500     0.2500
+vdw         638               3.4730     0.0540
+vdw         639               3.3000     0.0500
+vdw         640               3.3000     0.0500
+vdw         641               3.5500     0.0760
+vdw         642               3.5000     0.0660
+vdw         643               2.5000     0.0300
+vdw         644               3.7500     0.0600
+vdw         645               3.4730     0.0540
+vdw         646               3.3000     0.0500
+vdw         647               3.3000     0.0500
+vdw         648               2.9500     0.0400
+vdw         649               3.5500     0.0760
+vdw         650               3.4000     0.3000
+vdw         651               2.4200     0.0300
+vdw         652               3.5000     0.0660
+vdw         653               3.5000     0.0660
+vdw         654               3.5000     0.0660
+vdw         655               3.5500     0.0700
+vdw         656               2.4200     0.0300
+vdw         657               3.5500     0.0700
+vdw         658               2.4200     0.0300
+vdw         659               3.5500     0.0700
+vdw         660               2.8500     0.0610
+vdw         661               3.5500     0.0700
+vdw         662               2.8500     0.0610
+vdw         663               3.4700     0.4700
+vdw         664               3.9050     0.1180
+vdw         665               3.5500     0.0700
+vdw         666               3.2500     0.0620
+vdw         667               2.9400     0.0610
+vdw         668               3.5500     0.0700
+vdw         669               2.8500     0.0610
+vdw         670               3.5500     0.0700
+vdw         671               3.4700     0.4700
+vdw         672               3.5500     0.0700
+vdw         673               3.7500     0.6000
+vdw         674               3.5000     0.0660
+vdw         675               3.5500     0.2500
+vdw         676               3.5500     0.0700
+vdw         677               3.5500     0.0700
+vdw         678               3.5500     0.0700
+vdw         679               3.5500     0.0700
+vdw         680               3.5500     0.0700
+vdw         681               2.4200     0.0300
+vdw         682               2.4200     0.0300
+vdw         683               3.5500     0.0500
+vdw         684               3.2500     0.1700
+vdw         685               0.0000     0.0000
+vdw         686               0.0000     0.0000
+vdw         687               2.4200     0.0300
+vdw         688               3.5000     0.0660
+vdw         689               3.5000     0.0660
+vdw         690               3.2500     0.1700
+vdw         691               3.2500     0.1700
+vdw         692               3.2500     0.1700
+vdw         693               3.5500     0.0500
+vdw         694               3.2000     0.1700
+vdw         695               3.3000     0.0660
+vdw         696               3.3000     0.0660
+vdw         697               3.3000     0.0660
+vdw         698               3.3000     0.0660
+vdw         699               3.3000     0.0660
+vdw         700               2.5000     0.0150
+vdw         701               3.2500     0.1200
+vdw         702               2.9600     0.1700
+vdw         703               3.5000     0.0660
+vdw         704               2.5000     0.0150
+vdw         705               3.5000     0.0660
+vdw         706               3.5000     0.0660
+vdw         707               3.5000     0.0660
+vdw         708               3.2500     0.1200
+vdw         709               3.5500     0.0700
+vdw         710               3.3000     0.0660
+vdw         711               3.2500     0.1700
+vdw         712               2.9600     0.2100
+vdw         713               3.7500     0.1050
+vdw         714               3.0000     0.1700
+vdw         715               3.5000     0.0660
+vdw         716               3.5000     0.0660
+vdw         717               3.5000     0.0660
+vdw         718               2.4200     0.0150
+vdw         719               2.4200     0.0150
+vdw         720               2.4200     0.0150
+vdw         721               2.9000     0.1400
+vdw         722               3.7400     0.2000
+vdw         723               3.5000     0.0660
+vdw         724               3.5000     0.0660
+vdw         725               2.5000     0.0300
+vdw         726               3.7400     0.2000
+vdw         727               3.1181     0.0610
+vdw         728               3.1500     0.1700
+vdw         729               2.8600     0.2100
+vdw         730               3.3000     0.1700
+vdw         731               3.3000     0.1700
+vdw         732               3.3000     0.1700
+vdw         733               3.5000     0.0660
+vdw         734               3.5000     0.0660
+vdw         735               3.5000     0.0660
+vdw         736               3.5000     0.0660
+vdw         737               3.5000     0.0660
+vdw         738               3.5000     0.0660
+vdw         739               0.0000     0.0000
+vdw         740               0.0000     0.0000
+vdw         741               2.5000     0.0150
+vdw         742               3.5000     0.0660
+vdw         743               3.5000     0.0660
+vdw         744               3.5000     0.0660
+vdw         745               3.5000     0.0660
+vdw         746               3.5500     0.0700
+vdw         747               3.5500     0.0700
+vdw         748               3.5500     0.0700
+vdw         749               3.5000     0.0660
+vdw         750               3.5000     0.0660
+vdw         751               3.5000     0.0660
+vdw         752               3.5000     0.0660
+vdw         753               3.5000     0.0660
+vdw         754               3.5000     0.0660
+vdw         755               3.3000     0.0860
+vdw         756               2.4200     0.0150
+vdw         757               3.3000     0.2100
+vdw         758               3.3000     0.1350
+vdw         759               3.3000     0.1000
+vdw         760               2.5000     0.0150
+vdw         761               3.5000     0.0660
+vdw         762               3.5000     0.0660
+vdw         763               3.5000     0.0660
+vdw         764               3.1200     0.1700
+vdw         765               0.0000     0.0000
+vdw         766               3.2500     0.1700
+vdw         767               3.2500     0.1700
+vdw         768               3.2500     0.1700
+vdw         769               3.3000     0.2100
+vdw         770               3.2500     0.1700
+vdw         771               0.0000     0.0000
+vdw         772               3.5000     0.0660
+vdw         773               3.5000     0.0660
+vdw         774               3.5000     0.0660
+vdw         775               3.5000     0.0660
+vdw         776               3.5500     0.0700
+vdw         777               3.5500     0.0760
+vdw         778               3.5500     0.0700
+vdw         779               3.5500     0.0700
+vdw         780               2.5000     0.0300
+vdw         781               3.5000     0.0660
+vdw         782               3.7500     0.1050
+vdw         783               3.2500     0.1700
+vdw         784               2.9600     0.2100
+vdw         785               0.0000     0.0000
+vdw         786               2.9400     0.0610
+vdw         787               3.5000     0.0660
+vdw         788               2.5000     0.0300
+vdw         789               3.5000     0.0660
+vdw         790               3.5000     0.0660
+vdw         791               3.5000     0.0660
+vdw         792               3.5000     0.0660
+vdw         793               3.5000     0.0660
+vdw         794               3.5000     0.0970
+vdw         795               2.9500     0.0530
+vdw         796               3.2500     0.0620
+vdw         797               2.5000     0.0300
+vdw         798               3.5000     0.0660
+vdw         799               3.5000     0.0660
+vdw         800               3.4000     0.3000
+vdw         801               3.5000     0.0660
+vdw         802               2.5000     0.0300
+vdw         803               3.5000     0.0660
+vdw         804               3.5000     0.0660
+vdw         805               3.4700     0.4700
+vdw         806               3.5000     0.0660
+vdw         807               2.5000     0.0300
+vdw         808               3.5000     0.0660
+vdw         809               3.5000     0.0660
+vdw         810               2.9400     0.0610
+vdw         811               3.4000     0.3000
+vdw         812               3.4700     0.4700
+vdw         813               3.5500     0.0700
+vdw         814               2.9000     0.1400
+vdw         815               3.5000     0.0660
+vdw         816               2.9000     0.0600
+vdw         817               3.2500     0.1700
+vdw         818               3.5500     0.0700
+vdw         819               3.5000     0.0660
+vdw         820               3.7500     0.1050
+vdw         821               3.7500     0.1050
+vdw         822               2.9600     0.2100
+vdw         823               3.2500     0.1700
+vdw         824               0.0000     0.0000
+vdw         825               3.1200     0.1700
+vdw         826               0.0000     0.0000
+vdw         827               3.5000     0.0660
+vdw         828               3.5000     0.0660
+vdw         829               3.5500     0.0700
+vdw         830               3.5500     0.0700
+vdw         831               3.5500     0.0700
+vdw         832               3.5500     0.0700
+vdw         833               3.5500     0.0700
+vdw         834               1.9600     0.0125
+vdw         835               3.5000     0.0660
+vdw         836               3.5000     0.0660
+vdw         837               3.5000     0.0660
+vdw         838               3.7500     0.6000
+vdw         839               2.5000     0.0300
+vdw         840               3.2500     0.1700
+vdw         841               3.5500     0.0700
+vdw         842               3.5500     0.0700
+vdw         843               3.2500     0.1700
+vdw         844               3.5500     0.0700
+vdw         845               3.7500     0.1050
+vdw         846               2.9600     0.2100
+vdw         847               3.2500     0.1700
+vdw         848               3.5000     0.0660
+vdw         849               3.5000     0.0660
+vdw         850               3.5000     0.0660
+vdw         851               3.5000     0.0660
+vdw         852               2.4200     0.0150
+vdw         853               3.7500     0.1050
+vdw         854               2.9600     0.2100
+vdw         855               2.4200     0.0150
+vdw         856               3.5000     0.0660
+vdw         857               3.5000     0.0660
+vdw         858               3.5000     0.0660
+vdw         859               3.5000     0.0660
+vdw         860               3.5000     0.0660
+vdw         861               3.5000     0.0660
+vdw         862               3.5000     0.0660
+vdw         863               3.5000     0.0660
+vdw         864               3.5000     0.0660
+vdw         865               3.5000     0.0660
+vdw         866               4.0000     0.1000
+vdw         867               4.0000     0.1000
+vdw         868               4.0000     0.1000
+vdw         869               4.0000     0.1000
+vdw         870               2.5000     0.0300
+vdw         871               3.5000     0.0660
+vdw         872               3.5000     0.0660
+vdw         873               3.5000     0.0660
+vdw         874               3.5000     0.0660
+vdw         875               3.0800     0.7200
+vdw         876               4.1800     0.11779
+vdw         877               4.5100     0.0900
+vdw         878               5.1500     0.0700
+vdw         879               2.7000     0.018279
+vdw         880               3.3500     0.002772
+vdw         881               4.0600     0.000328
+vdw         882               4.3200     0.000171
+vdw         883               4.8200     0.000081
+vdw         884               2.9100     0.875044
+vdw         885               3.4700     0.449657
+vdw         886               3.8200     0.118226
+vdw         887               4.1800     0.047096
+vdw         888               3.5000     0.0660
+vdw         889               3.5000     0.0660
+vdw         890               3.5000     0.0660
+vdw         891               3.5000     0.0660
+vdw         892               2.5000     0.0300
+vdw         893               3.2500     0.1700
+vdw         894               3.5500     0.0700
+vdw         895               3.2500     0.1700
+vdw         896               3.5500     0.0700
+vdw         897               3.5500     0.0760
+vdw         898               3.5500     0.0760
+vdw         899               2.4200     0.0300
+vdw         900               3.3000     0.0860
+vdw         901               3.3000     0.0860
+vdw         902               3.3000     0.0860
+vdw         903               3.3000     0.0860
+vdw         904               3.3000     0.0860
+vdw         905               2.9600     0.2100
+vdw         906               3.5000     0.0660
+
+
+      ##################################
+      ##                              ##
+      ##  Bond Stretching Parameters  ##
+      ##                              ##
+      ##################################
+
+
+bond          1    2          367.00     1.3800
+bond          1    3          420.00     1.3570
+bond          1   13          367.00     1.3600
+bond          1   19          450.00     1.2790
+bond          1   25          300.00     0.3000
+bond          1   47          420.00     1.3400
+bond          1   48          420.00     1.3540
+bond          1   82          420.00     1.3540
+bond          1   83          420.00     1.3540
+bond          1   84          420.00     1.3540
+bond          1   87          420.00     1.3540
+bond          1   88          420.00     1.3540
+bond          1  108          461.00     1.5700
+bond          2    2          260.00     1.5260
+bond          2    3          317.00     1.5220
+bond          2    5          386.00     1.4250
+bond          2    6          260.00     1.5260
+bond          2   10          260.00     1.5260
+bond          2   11          317.00     1.5000
+bond          2   12          317.00     1.5100
+bond          2   13          260.00     1.5260
+bond          2   14          317.00     1.5000
+bond          2   15          222.00     1.8100
+bond          2   16          222.00     1.8100
+bond          2   20          320.00     1.4250
+bond          2   24          337.00     1.4490
+bond          2   44          382.00     1.4480
+bond          2   48          317.00     1.5100
+bond          2   51          260.00     1.5260
+bond          2   53          367.00     1.4710
+bond          2   55          337.00     1.4630
+bond          2   80          317.00     1.4950
+bond          3    3          350.00     1.5100
+bond          3    4          570.00     1.2290
+bond          3    5          450.00     1.3640
+bond          3    6          317.00     1.5220
+bond          3   10          317.00     1.5220
+bond          3   12          469.00     1.4000
+bond          3   13          317.00     1.5220
+bond          3   19          400.00     1.4440
+bond          3   20          214.00     1.3270
+bond          3   21          300.00     1.7900
+bond          3   24          490.00     1.3350
+bond          3   44          317.00     1.5220
+bond          3   46          340.00     1.0900
+bond          3   47          410.00     1.4440
+bond          3   48          400.00     1.4900
+bond          3   50          385.00     1.4600
+bond          3   52          656.00     1.2500
+bond          3   56          457.00     1.3580
+bond          3   57          418.00     1.3880
+bond          3   60          447.00     1.4190
+bond          3   65          300.00     1.9800
+bond          3   84          400.00     1.4900
+bond          3   86          385.00     1.4600
+bond          3  105          424.00     1.3830
+bond          3  107          490.00     1.3350
+bond          4   25          553.00     0.3000
+bond          4   64          525.00     1.4800
+bond          4   89          570.00     1.2290
+bond          4  110          700.00     1.1710
+bond          5    6          386.00     1.4250
+bond          5    7          553.00     0.9450
+bond          5   10          386.00     1.4250
+bond          5   13          320.00     1.4100
+bond          5   20          250.00     1.4700
+bond          5   24          400.00     1.3800
+bond          5   25          340.00     0.3000
+bond          5   44          320.00     1.4500
+bond          5   47          450.00     1.3700
+bond          5   48          450.00     1.3640
+bond          5   51          320.00     1.3800
+bond          5   64          230.00     1.6100
+bond          5   79          450.00     1.6700
+bond          5  106           94.00     1.8000
+bond          5  108          374.00     1.6400
+bond          6    6          260.00     1.5260
+bond          6   10          260.00     1.5260
+bond          6   11          317.00     1.5000
+bond          6   13          260.00     1.5260
+bond          6   14          317.00     1.5000
+bond          6   15          222.00     1.8100
+bond          6   16          222.00     1.8100
+bond          6   20          320.00     1.4250
+bond          6   24          337.00     1.4490
+bond          6   44          382.00     1.4480
+bond          6   47          317.00     1.5100
+bond          6   51          260.00     1.5260
+bond          6   53          367.00     1.4710
+bond          6   55          337.00     1.4630
+bond          6   79          222.00     1.8100
+bond          6  105          337.00     1.4750
+bond          7   20          553.00     0.9450
+bond          7   25          340.00     0.1000
+bond          9    9          530.00     1.3400
+bond          9   11          530.00     1.3400
+bond          9   14          530.00     1.3400
+bond         10   10          260.00     1.5260
+bond         10   11          317.00     1.5000
+bond         10   14          317.00     1.5000
+bond         10   20          320.00     1.4250
+bond         10   24          337.00     1.4490
+bond         10   44          382.00     1.4480
+bond         10  105          337.00     1.4750
+bond         11   11          530.00     1.3400
+bond         11   13          317.00     1.5000
+bond         11   14          530.00     1.3400
+bond         11   79          222.00     1.7600
+bond         12   12          469.00     1.4000
+bond         12   48          469.00     1.4000
+bond         12   60          469.00     1.4000
+bond         12   81          469.00     1.4000
+bond         13   13          268.00     1.5290
+bond         13   14          317.00     1.5000
+bond         13   15          222.00     1.8100
+bond         13   16          222.00     1.8100
+bond         13   18          390.00     1.4300
+bond         13   19          390.00     1.4700
+bond         13   20          320.00     1.4100
+bond         13   21          245.00     1.7810
+bond         13   22          340.00     1.7900
+bond         13   24          337.00     1.4490
+bond         13   25          340.00     0.3000
+bond         13   44          382.00     1.4480
+bond         13   46          340.00     1.0900
+bond         13   47          317.00     1.5100
+bond         13   48          317.00     1.5100
+bond         13   50          317.00     1.5100
+bond         13   51          268.00     1.5290
+bond         13   53          367.00     1.4710
+bond         13   55          337.00     1.4630
+bond         13   56          337.00     1.4490
+bond         13   57          337.00     1.4750
+bond         13   60          317.00     1.5100
+bond         13   64          212.00     1.8430
+bond         13   65          245.00     1.9450
+bond         13   66          200.00     2.1900
+bond         13   79          340.00     1.7700
+bond         13   80          317.00     1.4950
+bond         13   83          317.00     1.5040
+bond         13   84          317.00     1.5040
+bond         13   85          317.00     1.5040
+bond         13   87          317.00     1.4950
+bond         13   90          337.00     1.4490
+bond         13   91          280.00     1.5100
+bond         13   95          532.80     1.4600
+bond         13  101          382.00     1.4480
+bond         13  102          375.00     1.4900
+bond         13  104          212.00     1.8200
+bond         13  105          337.00     1.4750
+bond         13  107          337.00     1.4490
+bond         13  108          187.00     1.8600
+bond         13  109          317.00     1.5100
+bond         14   14          530.00     1.3400
+bond         15   17          274.00     1.3360
+bond         15   48          250.00     1.7400
+bond         16   16          166.00     2.0380
+bond         16   19          300.00     1.6850
+bond         16   24          250.00     1.7300
+bond         16   25          340.00     0.5000
+bond         16   47          250.00     1.7600
+bond         16   48          250.00     1.7600
+bond         16   61          250.00     1.7300
+bond         16   82          250.00     1.7600
+bond         16   84          250.00     1.7400
+bond         16   91          222.00     1.8100
+bond         16  108          144.00     2.1500
+bond         17   25          340.00     0.1000
+bond         18   18          550.00     1.1200
+bond         18   19          650.00     1.1570
+bond         18   48          400.00     1.4100
+bond         18   56          550.00     1.2400
+bond         19   19         1150.00     1.2100
+bond         19   21          330.00     1.6370
+bond         19   46          420.00     1.0800
+bond         19   47          400.00     1.4260
+bond         19   48          400.00     1.4510
+bond         19   50          400.00     1.4260
+bond         19   65          330.00     1.7840
+bond         19   88          400.00     1.4510
+bond         19   91          400.00     1.4510
+bond         20   20          250.00     1.4700
+bond         20   21          200.00     1.6900
+bond         20   24          320.00     1.4500
+bond         20   25          340.00     0.3000
+bond         20   44          320.00     1.4500
+bond         20   47          450.00     1.3700
+bond         20   48          450.00     1.3640
+bond         20   51          320.00     1.3800
+bond         20   60          340.00     1.3600
+bond         20   61          462.00     1.3990
+bond         20   64          230.00     1.6100
+bond         20   82          462.00     1.3570
+bond         20   84          340.00     1.3600
+bond         20  108          374.00     1.6400
+bond         21   25          300.00     0.3000
+bond         21   47          300.00     1.7250
+bond         21   48          300.00     1.7250
+bond         21   82          300.00     1.7250
+bond         21   83          300.00     1.7250
+bond         21   84          300.00     1.7250
+bond         21   87          300.00     1.7250
+bond         21   88          300.00     1.7250
+bond         21  108          223.00     2.0200
+bond         22   23          700.00     1.5300
+bond         22   25          340.00     0.5000
+bond         23   25          340.00     0.3000
+bond         23   79          700.00     1.4400
+bond         24   25          367.00     0.3000
+bond         24   45          434.00     1.0100
+bond         24   48          427.00     1.3810
+bond         24   59          427.00     1.3810
+bond         24   79          434.00     1.6700
+bond         24   84          427.00     1.3810
+bond         24   88          427.00     1.3810
+bond         24   91          337.00     1.4490
+bond         24  103          500.00     1.2700
+bond         24  106           40.00     2.0500
+bond         25   25          340.00     0.3000
+bond         25   44          340.00     0.3000
+bond         25   45          340.00     0.1000
+bond         25   46          340.00     0.3000
+bond         25   47          340.00     0.3000
+bond         25   48          367.00     0.3000
+bond         25   49          340.00     0.3000
+bond         25   53          340.00     0.3000
+bond         25   56          367.00     0.3000
+bond         25   61          367.00     0.3000
+bond         25   65          300.00     0.3000
+bond         25  103          340.00     0.1000
+bond         31   32          600.00     0.9572
+bond         31   33          900.00     0.1500
+bond         31  106           40.00     2.0500
+bond         34   35          529.60     0.9572
+bond         36   37          600.00     0.9572
+bond         36   38          900.00     0.1750
+bond         39   40          600.00     0.9572
+bond         39   41          900.00     0.7000
+bond         42   43          600.00     1.0000
+bond         44   44          350.00     1.4450
+bond         44   45          434.00     1.0100
+bond         44   48          481.00     1.3400
+bond         44   79          340.00     1.7700
+bond         44   91          382.00     1.4480
+bond         44  108          266.00     1.7400
+bond         45   53          434.00     1.0100
+bond         45   55          434.00     1.0100
+bond         45   56          434.00     1.0100
+bond         45   57          434.00     1.0100
+bond         45  101          434.00     1.0100
+bond         45  105          434.00     1.0100
+bond         45  108          166.00     1.4800
+bond         46   47          340.00     1.0800
+bond         46   50          340.00     1.0800
+bond         46   51          340.00     1.0900
+bond         46   80          340.00     1.0800
+bond         46   91          340.00     1.0880
+bond         46   95          532.80     1.0840
+bond         46  108          166.00     1.4800
+bond         46  109          340.00     1.0800
+bond         47   47          549.00     1.3400
+bond         47   48          427.00     1.4330
+bond         47   50          549.00     1.3400
+bond         47   57          448.00     1.3650
+bond         47   58          367.00     1.0800
+bond         47   65          300.00     1.9000
+bond         47   66          250.00     2.0800
+bond         47   86          385.00     1.4600
+bond         47   91          317.00     1.5100
+bond         47  105          448.00     1.3650
+bond         47  110          700.00     1.3050
+bond         48   48          469.00     1.4000
+bond         48   49          367.00     1.0800
+bond         48   50          427.00     1.4330
+bond         48   53          400.00     1.4500
+bond         48   55          481.00     1.3400
+bond         48   56          483.00     1.3390
+bond         48   57          427.00     1.3810
+bond         48   60          469.00     1.4040
+bond         48   61          414.00     1.3910
+bond         48   64          220.00     1.7800
+bond         48   65          300.00     1.8700
+bond         48   66          250.00     2.0800
+bond         48   79          340.00     1.7700
+bond         48   81          469.00     1.4000
+bond         48   84          546.00     1.3670
+bond         48   86          469.00     1.4000
+bond         48   88          469.00     1.4210
+bond         48   91          317.00     1.4900
+bond         48  101          382.00     1.3850
+bond         48  102          400.00     1.4600
+bond         48  109          427.00     1.4330
+bond         49   59          367.00     1.0800
+bond         49   62          340.00     1.0800
+bond         49   82          367.00     1.0800
+bond         49   83          367.00     1.0800
+bond         49   84          367.00     1.0800
+bond         49   85          367.00     1.0800
+bond         49   87          367.00     1.0800
+bond         49   88          367.00     1.0800
+bond         50   50          385.00     1.4600
+bond         50   56          457.00     1.2900
+bond         50   84          549.00     1.3650
+bond         50  109          385.00     1.4600
+bond         51  105          337.00     1.4750
+bond         52   64          525.00     1.4800
+bond         53   54          434.00     1.0100
+bond         54   55          434.00     1.0100
+bond         55   59          481.00     1.3400
+bond         55   82          481.00     1.3400
+bond         56   56          500.00     1.3200
+bond         56   59          502.00     1.3240
+bond         56   60          461.00     1.3540
+bond         56   82          461.00     1.3540
+bond         56   86          483.00     1.3390
+bond         56  103          550.00     1.2100
+bond         56  109          457.00     1.2900
+bond         57   60          436.00     1.3740
+bond         57   61          400.00     1.3490
+bond         57   62          440.00     1.3710
+bond         57   81          428.00     1.3800
+bond         57   82          477.00     1.3430
+bond         57   84          427.00     1.3810
+bond         57   85          427.00     1.3810
+bond         57   86          385.00     1.4400
+bond         58   83          367.00     1.0800
+bond         58   84          367.00     1.0800
+bond         59   63          367.00     1.0800
+bond         60   60          520.00     1.3700
+bond         60   61          414.00     1.3910
+bond         60   80          388.00     1.4590
+bond         60   81          447.00     1.4190
+bond         60   87          469.00     1.4240
+bond         60  105          436.00     1.3740
+bond         61   61          400.00     1.2800
+bond         61   62          529.00     1.3040
+bond         61   82          488.00     1.3350
+bond         61   83          410.00     1.3940
+bond         61   84          410.00     1.3940
+bond         61   88          410.00     1.3200
+bond         62   63          367.00     1.0800
+bond         62  105          440.00     1.3710
+bond         63   82          367.00     1.0800
+bond         64  108          108.00     2.2500
+bond         65   82          300.00     1.8700
+bond         65   83          300.00     1.8700
+bond         65   84          300.00     1.8700
+bond         65   87          300.00     1.8700
+bond         65   88          300.00     1.8700
+bond         65  108          151.00     2.1900
+bond         66   82          250.00     2.0800
+bond         66   83          250.00     2.0800
+bond         66   84          250.00     2.0800
+bond         66   87          250.00     2.0800
+bond         66   88          250.00     2.0800
+bond         66  108          108.00     2.4400
+bond         77   78          500.00     1.8000
+bond         80   84          546.00     1.3520
+bond         82   86          385.00     1.4600
+bond         82   87          520.00     1.3700
+bond         83   84          520.00     1.3700
+bond         83   86          385.00     1.4600
+bond         84   84          512.00     1.3750
+bond         84   86          385.00     1.4600
+bond         84   87          546.00     1.3670
+bond         84   88          520.00     1.3700
+bond         85   85          520.00     1.3700
+bond         86   86          385.00     1.4600
+bond         86   87          385.00     1.4600
+bond         86   88          385.00     1.4600
+bond         87   87          469.00     1.4240
+bond         87   88          469.00     1.4240
+bond         89   90          490.00     1.3350
+bond         89   91          317.00     1.5220
+bond         90   91          337.00     1.4490
+bond         91   91          260.00     1.5200
+bond        102  103          550.00     1.2250
+bond        108  108           94.00     2.3200
+bond        109  109          549.00     1.3450
+
+
+      ################################
+      ##                            ##
+      ##  Angle Bending Parameters  ##
+      ##                            ##
+      ################################
+
+
+angle        25    1   25      33.00     109.47
+angle         1    2    2      50.00     109.50
+angle         2    2    2      63.00     112.40
+angle         2    2    3      63.00     112.40
+angle         2    2    5      80.00     109.50
+angle         2    2    6      63.00     112.40
+angle         6    2    6      63.00     112.40
+angle         5    2    6      80.00     109.50
+angle         2    2   10      63.00     112.40
+angle         3    2   10      63.00     112.40
+angle         6    2   10      63.00     112.40
+angle        10    2   10      63.00     112.40
+angle         5    2   10      80.00     109.50
+angle        10    2   12      63.00     114.00
+angle         6    2   13      63.00     112.40
+angle        10    2   15      50.00     108.60
+angle         2    2   16      50.00     114.70
+angle        10    2   16      50.00     114.70
+angle         2    2   20      80.00     109.50
+angle         6    2   20      80.00     109.50
+angle        10    2   20      80.00     109.50
+angle         3    2   24      80.00     110.30
+angle         2    2   24      80.00     111.20
+angle         2    2   44      56.20     109.47
+angle         6    2   44      56.20     109.47
+angle        10    2   44      56.20     109.47
+angle        13    2   44      56.20     109.47
+angle         3    2   44      80.00     111.20
+angle         2    2   48      63.00     112.40
+angle        10    2   48      63.00     114.00
+angle         2    2   51      63.00     112.40
+angle         6    2   51      63.00     112.40
+angle         2    2   53      80.00     111.20
+angle         2    2   55      80.00     111.20
+angle        10    2   80      63.00     115.60
+angle         2    3    4      80.00     120.40
+angle         1    3    4      80.00     121.00
+angle         3    3    4      80.00     121.40
+angle         4    3    4      80.00     126.00
+angle         4    3    5      80.00     121.00
+angle         4    3    6      80.00     120.40
+angle         5    3   10      70.00     115.00
+angle         4    3   10      80.00     120.40
+angle         5    3   12      70.00     120.00
+angle        12    3   12      85.00     120.00
+angle         5    3   13      70.00     108.00
+angle        13    3   13      70.00     116.00
+angle         1    3   13      80.00     111.00
+angle         3    3   13      80.00     117.20
+angle         4    3   13      80.00     120.40
+angle        10    3   20      81.00     111.40
+angle        13    3   20      81.00     111.40
+angle         4    3   20      83.00     123.40
+angle        13    3   21      75.00     109.00
+angle         4    3   21      75.00     119.00
+angle        24    3   24      70.00     114.20
+angle         2    3   24      70.00     116.60
+angle         3    3   24      70.00     116.60
+angle         6    3   24      70.00     116.60
+angle        10    3   24      70.00     116.60
+angle        13    3   24      70.00     116.60
+angle         4    3   24      80.00     122.90
+angle        20    3   24      81.00     111.40
+angle        13    3   44      70.00     116.00
+angle         4    3   44      80.00     120.40
+angle        13    3   46      35.00     115.00
+angle        46    3   46      35.00     115.00
+angle         4    3   46      35.00     123.00
+angle        24    3   46      40.00     114.00
+angle         5    3   46      40.00     115.00
+angle        20    3   46      40.00     115.00
+angle        24    3   47      70.00     115.50
+angle         4    3   47      80.00     125.30
+angle        46    3   48      35.00     115.00
+angle        24    3   48      70.00     115.50
+angle        13    3   48      70.00     116.00
+angle         5    3   48      70.00     120.00
+angle         4    3   48      80.00     120.40
+angle        20    3   48      81.00     111.40
+angle        48    3   48      85.00     120.00
+angle        13    3   50      70.00     116.00
+angle        46    3   50      80.00     116.00
+angle         4    3   50      80.00     124.00
+angle        10    3   52      65.00     117.00
+angle         2    3   52      70.00     117.00
+angle         6    3   52      70.00     117.00
+angle        13    3   52      70.00     117.00
+angle        48    3   52      70.00     117.00
+angle         4    3   52      80.00     126.00
+angle        52    3   52      80.00     126.00
+angle        46    3   56      35.00     116.00
+angle        46    3   56      35.00     122.00
+angle         4    3   56      80.00     122.50
+angle        47    3   57      70.00     114.10
+angle        56    3   57      70.00     118.60
+angle        57    3   57      70.00     118.60
+angle         4    3   57      80.00     120.60
+angle        24    3   60      70.00     111.30
+angle        57    3   60      70.00     111.30
+angle         4    3   60      80.00     128.80
+angle        13    3   65      75.00     109.00
+angle         4    3   65      75.00     119.00
+angle        44    3   84      70.00     116.00
+angle         4    3   84      80.00     120.40
+angle         4    3   87      80.00     128.20
+angle        57    3  105      70.00     115.40
+angle        56    3  105      70.00     118.60
+angle         4    3  105      80.00     120.90
+angle        13    3  107      70.00     116.60
+angle         4    3  107      80.00     122.90
+angle        25    4   25      10.00     117.00
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+angle        48  109  109      85.00     117.00
+angle         4  110   47     160.00     180.00
+angle        47  110   47     160.00     180.00
+
+
+      ################################
+      ##                            ##
+      ##   Urey-Bradley Parameters  ##
+      ##                            ##
+      ################################
+
+
+ureybrad     35   34   35      38.25     1.5537
+
+
+      #####################################
+      ##                                 ##
+      ##  Improper Torsional Parameters  ##
+      ##                                 ##
+      #####################################
+
+
+imptors       0    0    3    4           21.000  180.0  2
+imptors       0    0    3   52           21.000  180.0  2
+imptors       0    0   24    0            5.000  180.0  2
+imptors       0    0   47    0           30.000  180.0  2
+imptors       0    0   48    0            5.000  180.0  2
+
+
+      ############################
+      ##                        ##
+      ##  Torsional Parameters  ##
+      ##                        ##
+      ############################
+
+
+    ###################################################################
+    ##                                                               ##
+    ##  Alternative Torsional Parameter Values for Use with OPLS-AA  ##
+    ##                                                               ##
+    ##  For some torsions, OPLS-AA has multiple possible parameter   ##
+    ##  values; the list below shows functional groups for which     ##
+    ##  these alternate (commented) values should be preferred; the  ##
+    ##  values are in the same order as in the full parameter list   ##
+    ##                                                               ##
+    ##    4    3    3   36      generic (default)                    ##
+    ##    4    3    3   36      dicarbonyls                          ##
+    ##   36    3    3   36      hydrocarbon (default)                ##
+    ##   36    3    3   36      dicarbonyls                          ##
+    ##   13    3    5    7      carboxylic acid (default)            ##
+    ##   13    3    5    7      1,2-diacid monoanion                 ##
+    ##    4    3   13   13      peptide (default)                    ##
+    ##    4    3   13   13      propanamide                          ##
+    ##    4    3   13   13      carboxylic acid                      ##
+    ##    4    3   13   13      dicarboxylic acid                    ##
+    ##    4    3   13   13      aldyhyde, ketone, acyl halide        ##
+    ##    4    3   13   13      1,2-diacid monoanion                 ##
+    ##    5    3   13   13      carboxylic acid (default)            ##
+    ##    5    3   13   13      dicarboxylic acid                    ##
+    ##   35    3   13   13      peptide psi' (default)               ##
+    ##   35    3   13   13      propanamide                          ##
+    ##   35    3   13   13      beta-3-peptide, last psi             ##
+    ##    4    3   29   13      esters (default)                     ##
+    ##    4    3   29   13      benzoic esters                       ##
+    ##    7    5   13   13      alcohols (default)                   ##
+    ##    7    5   13   13      trifluoroethanol                     ##
+    ##    7    5   13   13      hexopyranoses                        ##
+    ##    7    5   13   36      alcohols (default)                   ##
+    ##    7    5   13   36      axial cyclohexanol                   ##
+    ##    7    5   13   36      trifluoroethanol                     ##
+    ##    0   13   13   13      alcohols, ethers (default)           ##
+    ##    0   13   13   13      hexopyranoses                        ##
+    ##    3   13   13    3      dicarboxylic acid (default)          ##
+    ##    3   13   13    3      1,2-diacid monoanion                 ##
+    ##    3   13   13   13      butanamide (default)                 ##
+    ##    3   13   13   13      carboxylate ion                      ##
+    ##    3   13   13   13      aldyhyde, ketone, acyl halide        ##
+    ##    3   13   13   36      all carbonyls (default)              ##
+    ##    3   13   13   36      dicarboxylic acid                    ##
+    ##    3   13   13   36      aldehyde, ketone, acyl halide        ##
+    ##    5   13   13    5      diols only (default)                 ##
+    ##    5   13   13    5      triols only                          ##
+    ##    5   13   13    5      hexopyranoses                        ##
+    ##   13   13   13   13      hydrocarbon (default)                ##
+    ##   13   13   13   13      perfluoroalkane                      ##
+    ##   13   13   13   35      peptide chi-1 (default)              ##
+    ##   13   13   13   35      N-propylformamide                    ##
+    ##   36   13   13   69      generic (default)                    ##
+    ##   36   13   13   69      sulfone                              ##
+    ##   13   13   33   13      amine (default)                      ##
+    ##   13   13   33   13      exocyclic amine                      ##
+    ##   13   13   33   13      exocyclic 1,4-diamine                ##
+    ##   13   13   33   34      amine (default)                      ##
+    ##   13   13   33   34      azetidine, 4-ring                    ##
+    ##   13   13   33   34      pyrrolidine, 5-ring                  ##
+    ##   13   13   33   34      cyclic amine                         ##
+    ##   13   13   33   34      cyclic 1,4-diamine                   ##
+    ##   13   13   35    3      peptide phi' (default)               ##
+    ##   13   13   35    3      N-ethylformamide                     ##
+    ##   13   13   35    3      beta-3-peptide, first theta tors     ##
+    ##   13   13   35   13      proline, CD-N-CA-CB (default)        ##
+    ##   13   13   35   13      proline, CG-CD-N-CA                  ##
+    ##   36   13   35    3      peptide phi'' (default)              ##
+    ##   36   13   35    3      N-methylformamide                    ##
+    ##   13   13   47    0      imidazole, indole, purine (default)  ##
+    ##   13   13   47    0      nucleoside chi                       ##
+    ##   13   13   47   52      nucleoside (default)                 ##
+    ##   13   13   47   52      imidazole, indole, purine            ##
+    ##   29   13   47    0      imidazole, indole, purine (default)  ##
+    ##   29   13   47    0      nucleoside chi                       ##
+    ##   29   13   95   52      nucleoside (default)                 ##
+    ##   29   13   95   52      imidazole, indole, purine            ##
+    ##   13   13   97   13      generic (default)                    ##
+    ##   13   13   97   13      generic                              ##
+    ##   17   15   38    0      aromatic thiol (default)             ##
+    ##   17   15   38    0      aromatic thiol, N-C-S-H              ##
+    ##   13   29   54   42      phosphonates (default)               ##
+    ##   13   29   54   42      dimethyl phosphate                   ##
+    ##   34   35   72   16      diaryl amine (default)               ##
+    ##   34   35   72   16      aniline-like                         ##
+    ##   34   35   72   29      diaryl amine (default)               ##
+    ##   34   35   72   29      aniline-like                         ##
+    ##   13   40   40   37      diene (default)                      ##
+    ##   13   40   40   37      2-methyl-1,3-butadiene               ##
+    ##    0   46   72    0      generic (default)                    ##
+    ##    0   46   72    0      generic                              ##
+    ##    0   47   72    0      generic (default)                    ##
+    ##    0   47   72    0      generic                              ##
+    ##    0   47   74    0      generic (default)                    ##
+    ##    0   47   74    0      generic                              ##
+    ##    0   47   74    0      generic                              ##
+    ##    0   51   72    0      generic (default)                    ##
+    ##    0   51   72    0      HA-CR-NB-?? or N?-CR-NB-??           ##
+    ##    0   72   77    0      generic (default)                    ##
+    ##    0   72   77    0      biphenyl-like, N-C-C-C               ##
+    ##                                                               ##
+    ###################################################################
+
+
+torsion       0    2    2    2     -2.500 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       0    2    2    6     -2.500 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       1    2    2    2     -2.000 0.0 1   0.700 180.0 2   3.000 0.0 3
+torsion       1    2    2    6     -2.000 0.0 1   0.700 180.0 2   3.000 0.0 3
+torsion       2    2    2    2     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       2    2    2    6     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       2    2    2   10     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       2    2    2   13     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       2    2    2   65     -2.000 0.0 1   0.500 180.0 2   3.250 0.0 3
+torsion       6    2    2    6     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       6    2    2   65     -2.000 0.0 1   0.500 180.0 2   3.250 0.0 3
+torsion      10    2    2   10     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       2    2    5    7      0.300 0.0 1   0.000 180.0 2   1.300 0.0 3
+torsion       6    2    5    7      0.300 0.0 1   0.000 180.0 2   1.300 0.0 3
+torsion      10    2    5    7      0.300 0.0 1   0.000 180.0 2   1.300 0.0 3
+torsion       0    2   10    2     -2.500 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       2    2   10    2     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       2    2   13    2     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
+torsion       6    2   20    2     -7.400 0.0 1   3.000 180.0 2   1.800 0.0 3
+torsion       6    2   20    6     -8.400 0.0 1   3.000 180.0 2   1.800 0.0 3
+torsion       4    3    3    4      1.600 0.0 1   3.200 180.0 2   0.000 0.0 3
+torsion       4    3    3   13      0.000 0.0 1   0.500 180.0 2   0.000 0.0 3
+torsion       4    3    3   24      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3    3   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+#torsion      4    3    3   36      0.000 0.0 1   0.200 180.0 2   0.000 0.0 3
+torsion      13    3    3   13      0.700 0.0 1  -1.500 180.0 2   0.000 0.0 3
+torsion      13    3    3   24     -0.500 0.0 1   0.200 180.0 2   0.000 0.0 3
+torsion      13    3    3   46      0.800 0.0 1  -0.760 180.0 2   0.000 0.0 3
+torsion      24    3    3   46     -0.900 0.0 1   0.300 180.0 2   0.000 0.0 3
+torsion      46    3    3   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+#torsion     36    3    3   36      0.800 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       3    3    5    7      3.000 0.0 1   5.500 180.0 2   0.000 0.0 3
+torsion       4    3    5    7      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion      13    3    5    7      1.500 0.0 1   5.500 180.0 2   0.000 0.0 3
+#torsion     13    3    5    7      3.200 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      24    3    5    7     -2.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion      46    3    5    7      1.500 0.0 1   5.500 180.0 2   0.000 0.0 3
+torsion      48    3    5    7      4.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion       1    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       1    3   13   46      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
+torsion       3    3   13   46      0.000 0.0 1   0.000 180.0 2   0.085 0.0 3
+torsion       4    3   13    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+#torsion      4    3   13   13      0.000 0.0 1   1.166 180.0 2   0.000 0.0 3
+#torsion      4    3   13   13      0.000 0.0 1   0.546 180.0 2   0.000 0.0 3
+#torsion      4    3   13   13     -0.750 0.0 1  -0.550 180.0 2  -0.250 0.0 3
+#torsion      4    3   13   13     -0.277 0.0 1   1.228 180.0 2  -0.694 0.0 3
+#torsion      4    3   13   13     -1.000 0.0 1  -1.900 180.0 2  -0.900 0.0 3
+torsion       4    3   13   21     -0.650 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   13   44      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
+torsion       4    3   13   24      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   13   48      0.000 0.0 1   0.546 180.0 2   0.000 0.0 3
+torsion       5    3   13   13      0.000 0.0 1   1.412 180.0 2   0.000 0.0 3
+#torsion      5    3   13   13      1.000 0.0 1   0.546 180.0 2   0.450 0.0 3
+torsion       5    3   13   44      5.260 0.0 1   0.820 180.0 2   0.000 0.0 3
+torsion       5    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      13    3   13   13      1.454 0.0 1  -0.144 180.0 2  -0.775 0.0 3
+torsion      13    3   13   46      0.000 0.0 1   0.000 180.0 2   0.275 0.0 3
+torsion      20    3   13   13      0.000 0.0 1   0.000 180.0 2  -0.553 0.0 3
+torsion      20    3   13   46      0.000 0.0 1   0.000 180.0 2   0.132 0.0 3
+torsion      21    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      21    3   13   46      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
+torsion      24    3   13   13      1.173 0.0 1   0.189 180.0 2  -1.200 0.0 3
+#torsion     35    3   13   13      3.250 0.0 1  -0.402 180.0 2  -0.136 0.0 3
+#torsion     35    3   13   13      3.260 0.0 1   0.440 180.0 2   0.600 0.0 3
+torsion      24    3   13   21      0.650 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      24    3   13   24      1.816 0.0 1   1.222 180.0 2   1.581 0.0 3
+torsion      24    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      46    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      46    3   13   46      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
+torsion      48    3   13   46      0.000 0.0 1   0.000 180.0 2   0.275 0.0 3
+torsion      52    3   13   13      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
+torsion      52    3   13   44      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
+torsion      52    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      65    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      65    3   13   46      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
+torsion     107    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   20   13      0.000 0.0 1   5.124 180.0 2   0.000 0.0 3
+#torsion      4    3   29   13      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion       4    3   20   48      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion      13    3   20   13      4.669 0.0 1   5.124 180.0 2   0.000 0.0 3
+torsion      13    3   20   48      1.500 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion      24    3   20   13     -2.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion      46    3   20   13      4.669 0.0 1   5.124 180.0 2   0.000 0.0 3
+torsion      48    3   20   13      4.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion       3    3   24   13      0.400 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion       3    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion       4    3   24    5      0.000 0.0 1   6.603 180.0 2   0.000 0.0 3
+torsion       4    3   24   13      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       4    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion       4    3   24   47      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       4    3   24   48      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       4    3   24   91      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       5    3   24   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       5    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      13    3   24    5      4.542 0.0 1   6.603 180.0 2   1.045 0.0 3
+torsion      13    3   24   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      13    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      13    3   24   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      20    3   24   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      20    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      24    3   24    3      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      24    3   24   13      4.600 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      24    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      46    3   24   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      46    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      47    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      48    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      48    3   24   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      48    3   24   84      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      48    3   24   87      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      84    3   24   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      84    3   24   84      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      84    3   24   87      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      87    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      87    3   24   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      87    3   24   84      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      87    3   24   87      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       0    3   47   13      0.900 0.0 1   0.230 180.0 2  -0.505 0.0 3
+torsion       4    3   47   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   47   47      2.500 0.0 1   6.000 180.0 2   0.000 0.0 3
+torsion       5    3   47   47      3.200 0.0 1  -3.000 180.0 2   0.000 0.0 3
+torsion      24    3   47   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      24    3   47   47      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion     107    3   47   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion     107    3   47   47      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
+torsion       5    3   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
+torsion      13    3   48   48      0.000 0.0 1   0.200 180.0 2   0.000 0.0 3
+torsion      20    3   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
+torsion      24    3   48   48      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
+torsion      46    3   48   48      0.000 0.0 1   0.200 180.0 2   0.000 0.0 3
+torsion       0    3   50   13      0.900 0.0 1   0.230 180.0 2  -0.505 0.0 3
+torsion       4    3   50   47      2.500 0.0 1   6.000 180.0 2   0.000 0.0 3
+torsion       5    3   50   47      3.200 0.0 1  -3.000 180.0 2   0.000 0.0 3
+torsion      13    3   50   47      0.800 0.0 1  -3.000 180.0 2   0.000 0.0 3
+torsion      13    3   56    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      13    3   56   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      46    3   56    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      46    3   56   45      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion       0    3   60    0      0.000 0.0 1   7.000 180.0 2   0.000 0.0 3
+torsion       4    3   60    0      0.000 0.0 1   7.000 180.0 2   0.000 0.0 3
+torsion       4    3   82    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    3   82   57      2.000 0.0 1   1.000 180.0 2   0.000 0.0 3
+torsion       4    3   82   61      0.000 0.0 1   1.000 180.0 2   0.000 0.0 3
+torsion      82    3   82   57     -2.000 0.0 1   1.000 180.0 2   0.000 0.0 3
+torsion      82    3   82   61      0.000 0.0 1   1.000 180.0 2   0.000 0.0 3
+torsion       4    3   84   20     -0.750 0.0 1   1.500 180.0 2   0.000 0.0 3
+torsion       4    3   84   87      0.750 0.0 1   1.500 180.0 2   0.000 0.0 3
+torsion      84    3   84   20      0.000 0.0 1   1.500 180.0 2   0.000 0.0 3
+torsion      84    3   84   87      0.000 0.0 1   1.500 180.0 2   0.000 0.0 3
+torsion      48    3   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion       0    3   87    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       4    3   87   84      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
+torsion       4    3   87   87      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
+torsion      24    3   87   84      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
+torsion      24    3   87   87      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
+torsion       4    3  107   13      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      13    3  107   13      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion       4    3  109  109      2.500 0.0 1   6.000 180.0 2   0.000 0.0 3
+torsion       5    3  109  109      3.200 0.0 1  -3.000 180.0 2   0.000 0.0 3
+torsion       0    4  106    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   10    2      0.300 0.0 1   0.000 180.0 2   0.500 0.0 3
+torsion       7    5   10    6      0.300 0.0 1   0.000 180.0 2   0.500 0.0 3
+torsion       7    5   13    2      0.000 0.0 1   0.000 180.0 2   0.200 0.0 3
+torsion       7    5   13    6      0.000 0.0 1   0.000 180.0 2   0.200 0.0 3
+torsion       7    5   13   13     -0.356 0.0 1  -0.174 180.0 2   0.492 0.0 3
+#torsion      7    5   13   13      4.478 0.0 1  -2.175 180.0 2   0.000 0.0 3
+#torsion      7    5   13   13      2.674 0.0 1  -2.883 180.0 2   1.026 0.0 3
+torsion       7    5   13   46      0.000 0.0 1   0.000 180.0 2   0.352 0.0 3
+#torsion      7    5   13   36     -2.589 0.0 1  -1.123 180.0 2   0.270 0.0 3
+#torsion      7    5   13   36      0.000 0.0 1   0.000 180.0 2   0.476 0.0 3
+torsion       7    5   13   47     -0.900 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   13   48     -0.900 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   13   50     -0.900 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   44   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+torsion       7    5   44   45      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+torsion       7    5   24    3      5.519 0.0 1  -6.700 180.0 2   0.581 0.0 3
+torsion       7    5   24   45      2.722 0.0 1  -5.154 180.0 2   0.000 0.0 3
+torsion       7    5   47   47      0.000 0.0 1   1.682 180.0 2   0.000 0.0 3
+torsion       7    5   48   48      0.000 0.0 1   1.682 180.0 2   0.000 0.0 3
+torsion       7    5   51   20     -1.257 0.0 1  -1.806 180.0 2   0.003 0.0 3
+torsion       7    5   56    3      3.000 0.0 1   3.000 180.0 2   0.000 0.0 3
+torsion       7    5   64    4      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   64    5      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   79   13     -0.750 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   79   23      0.750 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    5   79   48      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   13   13    3     -4.344 0.0 1  -1.714 180.0 2   0.000 0.0 3
+torsion       0   13   13   13      1.711 0.0 1  -0.500 180.0 2   0.663 0.0 3
+#torsion      0   13   13   13     -1.336 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   13   13   24      1.428 0.0 1   0.086 180.0 2   0.029 0.0 3
+torsion       1   13   13    1     -2.500 0.0 1   0.000 180.0 2   0.250 0.0 3
+torsion       1   13   13    5      0.000 0.0 1   0.000 180.0 2   0.540 0.0 3
+torsion       1   13   13   13      0.300 0.0 1  -0.400 180.0 2   0.400 0.0 3
+torsion       1   13   13   46      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
+torsion       3   13   13    3     -0.550 0.0 1   0.000 180.0 2   1.000 0.0 3
+#torsion      3   13   13    3      0.800 0.0 1   0.000 180.0 2   0.900 0.0 3
+torsion       3   13   13    5     -6.180 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       3   13   13   13     -2.060 0.0 1  -0.313 180.0 2   0.315 0.0 3
+#torsion      3   13   13   13     -3.185 0.0 1  -0.825 180.0 2   0.493 0.0 3
+#torsion      3   13   13   13     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
+torsion       3   13   13   15     -4.344 0.0 1  -1.714 180.0 2   0.000 0.0 3
+torsion       3   13   13   16     -4.344 0.0 1  -1.714 180.0 2   0.000 0.0 3
+torsion       3   13   13   24     -9.000 0.0 1   2.000 180.0 2   0.800 0.0 3
+torsion       3   13   13   46      0.000 0.0 1   0.000 180.0 2  -0.100 0.0 3
+#torsion      3   13   13   36      0.000 0.0 1   0.000 180.0 2   0.074 0.0 3
+#torsion      3   13   13   36      0.000 0.0 1   0.000 180.0 2  -0.076 0.0 3
+torsion       3   13   13   48     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
+torsion       3   13   13   80     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
+torsion       5   13   13    5      9.508 0.0 1   0.000 180.0 2   0.000 0.0 3
+#torsion      5   13   13    5     12.234 0.0 1   0.000 180.0 2   0.000 0.0 3
+#torsion      5   13   13    5      9.066 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       5   13   13   13     -1.552 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       5   13   13   20      4.319 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       5   13   13   44      8.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       5   13   13   24      6.280 0.0 1  -1.467 180.0 2   2.030 0.0 3
+torsion       5   13   13   46      0.000 0.0 1   0.000 180.0 2   0.468 0.0 3
+torsion      13   13   13   13      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
+#torsion   13   13   13   13  6.622 0. 1 0.948 180. 2 -1.388 0. 3 -2.118 180. 4
+torsion      13   13   13   15      1.262 0.0 1  -0.198 180.0 2   0.465 0.0 3
+torsion      13   13   13   16      2.619 0.0 1  -0.620 180.0 2   0.258 0.0 3
+torsion      13   13   13   19      0.000 0.0 1  -0.650 180.0 2   0.000 0.0 3
+torsion      13   13   13   21      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
+torsion      13   13   13   44      2.392 0.0 1  -0.674 180.0 2   0.550 0.0 3
+torsion      13   13   13   24      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
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+torsion      13   13   13   51      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
+torsion      13   13   13   53      2.732 0.0 1  -0.229 180.0 2   0.485 0.0 3
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+torsion      13   13   13   66      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
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+torsion      13   13   13  107      1.964 0.0 1   0.000 180.0 2   0.659 0.0 3
+torsion      13   13   13  108      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      15   13   13   46      0.000 0.0 1   0.000 180.0 2   0.452 0.0 3
+torsion      16   13   13   46      0.000 0.0 1   0.000 180.0 2   0.452 0.0 3
+torsion      19   13   13   46      0.000 0.0 1   0.000 180.0 2   0.366 0.0 3
+torsion      20   13   13   20     -0.550 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      20   13   13   46      0.000 0.0 1   0.000 180.0 2   0.468 0.0 3
+torsion      21   13   13   21     -0.250 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      21   13   13   44      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      21   13   13   46      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
+torsion      44   13   13   44     11.035 0.0 1  -0.968 180.0 2   0.270 0.0 3
+torsion      44   13   13   46     -1.013 0.0 1  -0.709 180.0 2   0.473 0.0 3
+torsion      44   13   13   48     -0.800 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      24   13   13   46      0.000 0.0 1   0.000 180.0 2   0.464 0.0 3
+torsion      24   13   13   48      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
+torsion      24   13   13   80      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
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+torsion      46   13   13   79      0.000 0.0 1   0.000 180.0 2   0.452 0.0 3
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+torsion     108   13   13  108      5.200 0.0 1  -0.500 180.0 2   0.000 0.0 3
+torsion      13   13   15   17     -0.759 0.0 1  -0.282 180.0 2   0.680 0.0 3
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+torsion      13   13   16   13      0.925 0.0 1  -0.576 180.0 2   0.677 0.0 3
+torsion      13   13   16   16      1.941 0.0 1  -0.836 180.0 2   0.935 0.0 3
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+torsion      46   13   16   16      0.000 0.0 1   0.000 180.0 2   0.558 0.0 3
+torsion      46   13   16   48      0.000 0.0 1   0.000 180.0 2   0.647 0.0 3
+torsion       0   13   18   19      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
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+torsion       0   13   19   18      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
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+torsion       0   13   20   13     -0.521 0.0 1  -2.018 180.0 2   1.996 0.0 3
+torsion      56   13   20   13     -0.500 0.0 1  -1.500 180.0 2   1.000 0.0 3
+torsion      57   13   20   13     -0.500 0.0 1  -1.500 180.0 2   1.000 0.0 3
+torsion      13   13   20    3     -1.220 0.0 1  -0.126 180.0 2   0.422 0.0 3
+torsion      13   13   20   13      0.650 0.0 1  -0.250 180.0 2   0.670 0.0 3
+torsion      13   13   20   64     -1.420 0.0 1  -0.620 180.0 2   0.100 0.0 3
+torsion      46   13   20    0      0.000 0.0 1   0.000 180.0 2   0.760 0.0 3
+torsion      46   13   20    3      0.000 0.0 1   0.000 180.0 2   0.198 0.0 3
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+torsion      46   13   20   48      0.000 0.0 1   0.000 180.0 2   0.760 0.0 3
+torsion      46   13   20   51      0.000 0.0 1   0.000 180.0 2   0.760 0.0 3
+torsion      46   13   20   64      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+torsion      13   13   44   13      0.416 0.0 1  -0.128 180.0 2   0.695 0.0 3
+#torsion     13   13   33   13      1.536 0.0 1  -0.128 180.0 2   0.695 0.0 3
+#torsion     13   13   33   13      1.464 0.0 1  -0.128 180.0 2   0.695 0.0 3
+torsion      13   13   44   45     -0.190 0.0 1  -0.417 180.0 2   0.418 0.0 3
+#torsion     13   13   33   34      0.000 0.0 1   4.000 180.0 2   0.000 0.0 3
+#torsion     13   13   33   34      0.200 0.0 1  -0.417 180.0 2   0.418 0.0 3
+#torsion     13   13   33   34      0.819 0.0 1  -0.417 180.0 2   0.418 0.0 3
+#torsion     13   13   33   34      1.522 0.0 1  -0.417 180.0 2   0.418 0.0 3
+torsion      46   13   44   13      0.000 0.0 1   0.000 180.0 2   0.560 0.0 3
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+torsion      46   13   44   48      0.000 0.0 1   0.000 180.0 2   0.560 0.0 3
+torsion       0   13   24   45      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       3   13   24    3     -2.365 0.0 1   0.912 180.0 2  -0.850 0.0 3
+torsion       3   13   24   13     -1.737 0.0 1   1.251 180.0 2  -3.501 0.0 3
+torsion       3   13   24   45      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      13   13   24    3      0.000 0.0 1   0.462 180.0 2   0.000 0.0 3
+#torsion     13   13   35    3     -1.396 0.0 1  -0.427 180.0 2   0.000 0.0 3
+#torsion     13   13   35    3      1.130 0.0 1  -1.420 180.0 2   0.440 0.0 3
+torsion      13   13   24   13      4.753 0.0 1  -0.734 180.0 2   0.000 0.0 3
+#torsion     13   13   35   13      2.859 0.0 1   2.058 180.0 2 -11.266 0.0 3
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+torsion      13   13   24   79      2.929 0.0 1  -2.533 180.0 2   0.497 0.0 3
+torsion      13   13   24   91      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      46   13   24    3      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+#torsion     36   13   35    3      0.000 0.0 1   0.000 180.0 2  -0.139 0.0 3
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+torsion      46   13   24   48      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      46   13   24   79      1.362 0.0 1  -1.457 180.0 2   0.149 0.0 3
+torsion      48   13   24   59      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   13   47   13      1.711 0.0 1  -0.500 180.0 2   0.663 0.0 3
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+torsion       0   13   47   47      0.500 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   13   47   50      0.500 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       1   13   47   47      0.500 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      13   13   47   13      2.817 0.0 1  -0.169 180.0 2   0.543 0.0 3
+torsion      13   13   47   47      0.346 0.0 1   0.405 180.0 2  -0.904 0.0 3
+torsion      13   13   47   50      0.346 0.0 1   0.405 180.0 2  -0.904 0.0 3
+torsion      46   13   47   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
+torsion      46   13   47   46      0.000 0.0 1   0.000 180.0 2   0.318 0.0 3
+torsion      46   13   47   47      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
+torsion      46   13   47   50      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
+torsion      46   13   47  110      0.000 0.0 1   0.000 180.0 2  -0.250 0.0 3
+torsion      47   13   47   13      0.000 0.0 1  -8.000 180.0 2   0.000 0.0 3
+torsion      47   13   47   46      0.000 0.0 1  -8.000 180.0 2   0.000 0.0 3
+torsion       0   13   48   48      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       1   13   48   48      0.000 0.0 1   0.450 180.0 2   0.000 0.0 3
+torsion      13   13   48   48      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      13   13   48   56     -0.500 0.0 1   0.500 180.0 2  -0.500 0.0 3
+torsion      21   13   48   48      0.000 0.0 1  -0.400 180.0 2   0.000 0.0 3
+torsion      46   13   48   48      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      64   13   48   48      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      65   13   48   48      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
+torsion       0   13   50   47      0.500 0.0 1   0.000 180.0 2   0.000 0.0 3
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+torsion      48   86   88   61      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      56   86   88    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion       0   87   87   20      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion       0   87   87   57      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion       0   87   87   87      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
+torsion      49   87   87   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       4   89   90   13      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       4   89   90   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion       4   89   90   48      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       4   89   90   91      0.000 0.0 1  20.000 180.0 2   0.000 0.0 3
+torsion      91   89   90   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      91   89   90   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
+torsion      91   89   90   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion      91   89   90   91      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
+torsion       0   89   91    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4   89   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4   89   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      90   89   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      90   89   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   90   91    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   90   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   90   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   91   91    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0   91   91   24      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      13   91   91   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      13   91   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      46   91   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      46   91   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      91   91   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       0  109  109    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      13  109  109   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      13  109  109   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      13  109  109   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      13  109  109   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      13  109  109  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      46  109  109   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      46  109  109   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      46  109  109   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      46  109  109  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      48  109  109   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      48  109  109   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      48  109  109  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      50  109  109   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion      50  109  109  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
+torsion     109  109  109  109      1.423 0.0 1   4.055 180.0 2   0.858 0.0 3
+
+
+    ################################################################
+    ##                                                            ##
+    ##  Additional Torsional Parameter Values Used with OPLS-AA   ##
+    ##                                                            ##
+    ##  The torsions listed below were added to official OPLS-AA  ##
+    ##  to complete the set needed for proteins; the values were  ##
+    ##  obtained by analogy from the closest OPLS-AA torsions;    ##
+    ##  most of the added values are for HIP or N-terminal AAs;   ##
+    ##                                                            ##
+    ################################################################
+
+
+torsion      24    3   13   53      1.816 0.0 1   1.222 180.0 2   1.581 0.0 3
+torsion      52    3   13   24      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
+torsion       3   13   13   53      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       3   13   13   83     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
+torsion       3   13   13   84     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
+torsion       3   13   13   85     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
+torsion       5   13   13   53      6.280 0.0 1  -1.467 180.0 2   2.030 0.0 3
+torsion      15   13   13   53      1.428 0.0 1   0.086 180.0 2   0.029 0.0 3
+torsion      16   13   13   53      1.428 0.0 1   0.086 180.0 2   0.029 0.0 3
+torsion      13   13   13   55      2.732 0.0 1  -0.229 180.0 2   0.485 0.0 3
+torsion      24   13   13   83      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
+torsion      53   13   13   83      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      24   13   13   84      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
+torsion      53   13   13   84      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      24   13   13   85      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
+torsion      46   13   13   85      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
+torsion      53   13   13   85      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       3   13   53   13      1.438 0.0 1  -0.124 180.0 2   0.264 0.0 3
+torsion       3   13   53   54      0.000 0.0 1   0.000 180.0 2   0.347 0.0 3
+torsion      13   13   53   54      0.000 0.0 1   0.000 180.0 2   0.347 0.0 3
+torsion      46   13   55   54      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      13   13   85    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      13   13   85   57      1.700 0.0 1  -0.600 180.0 2   0.000 0.0 3
+torsion      46   13   85    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      55   48   55   54      0.000 0.0 1   3.900 180.0 2   0.000 0.0 3
+torsion       0   48   81    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
+torsion       0   57   85    0      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
+torsion       0   85   85    0      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
+
+
+    ################################################################
+    ##                                                            ##
+    ##  Additional Torsional Parameter Values Used with OPLS-AA   ##
+    ##                                                            ##
+    ##  The torsions listed below were added to official OPLS-AA  ##
+    ##  to complete the values needed for selected organics       ##
+    ##                                                            ##
+    ################################################################
+
+
+torsion      13   13   13   20      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
+torsion      13   13   13   47      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
+
+
+      ########################################
+      ##                                    ##
+      ##  Atomic Partial Charge Parameters  ##
+      ##                                    ##
+      ########################################
+
+
+charge        1              -0.2200
+charge        2               0.2200
+charge        3               0.5500
+charge        4              -0.5000
+charge        5              -0.5800
+charge        6               0.0800
+charge        7               0.4500
+charge        8               0.0000
+charge        9               0.0000
+charge       10               0.0000
+charge       11               0.0000
+charge       12               0.0000
+charge       13               0.0000
+charge       14               0.0000
+charge       15               0.0000
+charge       16               0.0000
+charge       17               0.0000
+charge       18               0.0000
+charge       19               0.0000
+charge       20              -0.7000
+charge       21               0.4350
+charge       22               0.2650
+charge       23               0.2650
+charge       24              -0.4700
+charge       25              -0.4500
+charge       26              -0.4700
+charge       27              -0.3000
+charge       28               0.2350
+charge       29               0.2700
+charge       30               0.1800
+charge       31               0.1800
+charge       32               0.2350
+charge       33               0.2350
+charge       34               0.3000
+charge       35               0.3000
+charge       36              -0.4300
+charge       37               0.2800
+charge       38               0.1500
+charge       39               0.2650
+charge       40               0.2650
+charge       41              -0.5000
+charge       42               0.2500
+charge       43               0.2500
+charge       44               0.5000
+charge       45              -0.2500
+charge       46               0.4200
+charge       47              -0.1400
+charge       48               0.2480
+charge       49              -0.0620
+charge       50               0.1390
+charge       51              -0.4590
+charge       52               0.1600
+charge       53              -0.5000
+charge       54              -0.5700
+charge       55               0.5000
+charge       56               0.2850
+charge       57               0.0000
+charge       58               0.0000
+charge       59               0.0000
+charge       60               0.0000
+charge       61               0.0000
+charge       62               0.0000
+charge       63              -0.8340
+charge       64               0.4170
+charge       65               0.0000
+charge       66               0.5200
+charge       67              -1.0400
+charge       68              -0.8220
+charge       69               0.4110
+charge       70               0.0000
+charge       71               0.5110
+charge       72              -1.0220
+charge       73               0.0000
+charge       74               0.2410
+charge       75              -0.2410
+charge       76              -0.8200
+charge       77               0.4100
+charge       78              -1.0200
+charge       79               0.3400
+charge       80              -0.1800
+charge       81              -0.1200
+charge       82              -0.0600
+charge       83              -0.2400
+charge       84               0.0000
+charge       85               0.0600
+charge       86               0.0000
+charge       87              -0.1150
+charge       88              -0.2300
+charge       89               0.1150
+charge       90              -0.1150
+charge       91               0.1150
+charge       92               0.0000
+charge       93              -0.0650
+charge       94              -0.0050
+charge       95              -0.1150
+charge       96              -0.6830
+charge       97               0.4180
+charge       98               0.0400
+charge       99               0.1450
+charge      100               0.2050
+charge      101               0.2650
+charge      102               0.1263
+charge      103               0.5323
+charge      104              -0.6351
+charge      105               0.4286
+charge      106              -0.2057
+charge      107               0.0825
+charge      108               0.1500
+charge      109              -0.5850
+charge      110               0.4350
+charge      111              -0.7000
+charge      112               0.4350
+charge      113              -0.7300
+charge      114               0.4650
+charge      115               0.1450
+charge      116               0.2050
+charge      117               0.2650
+charge      118               0.0600
+charge      119              -0.1700
+charge      120               0.0000
+charge      121              -0.2850
+charge      122              -0.4000
+charge      123               0.1100
+charge      124               0.1400
+charge      125               0.1700
+charge      126               0.2000
+charge      127               0.0300
+charge      128              -0.4000
+charge      129              -0.7000
+charge      130               0.4350
+charge      131               0.2000
+charge      132               0.1000
+charge      133               0.2650
+charge      134               0.1000
+charge      135               0.3000
+charge      136               0.1000
+charge      137               0.3650
+charge      138               0.1000
+charge      139               0.4000
+charge      140               0.4650
+charge      141               0.0850
+charge      142              -0.3350
+charge      143              -0.4700
+charge      144              -0.4350
+charge      145              -0.2175
+charge      146               0.1550
+charge      147               0.2350
+charge      148               0.0600
+charge      149               0.1200
+charge      150               0.1800
+charge      151               0.0375
+charge      152               0.0975
+charge      153               0.1575
+charge      154               0.2175
+charge      155               0.0375
+charge      156               0.0975
+charge      157               0.1575
+charge      158               0.2175
+charge      159               0.0000
+charge      160               0.2000
+charge      161               0.2600
+charge      162               0.3200
+charge      163              -0.0550
+charge      164              -0.3200
+charge      165               0.0800
+charge      166               0.1400
+charge      167               0.2000
+charge      168              -0.1200
+charge      169               0.0050
+charge      170               0.1025
+charge      171               0.1400
+charge      172               0.2000
+charge      173               0.7000
+charge      174               0.5650
+charge      175               0.5850
+charge      176               0.6150
+charge      177               0.5000
+charge      178              -0.5000
+charge      179              -0.7600
+charge      180              -0.5000
+charge      181              -0.1400
+charge      182               0.3800
+charge      183               0.3000
+charge      184               0.0200
+charge      185              -0.1100
+charge      186               0.0800
+charge      187              -0.0500
+charge      188               0.0100
+charge      189               0.1420
+charge      190              -0.3900
+charge      191              -0.5420
+charge      192               0.3330
+charge      193              -0.4900
+charge      194               0.4200
+charge      195              -0.4200
+charge      196               0.3700
+charge      197               0.0600
+charge      198              -0.1200
+charge      199              -0.0600
+charge      200               0.0000
+charge      201               0.0600
+charge      202               0.0350
+charge      203               0.3950
+charge      204              -0.4300
+charge      205               0.1800
+charge      206              -0.1800
+charge      207              -0.3850
+charge      208               0.0850
+charge      209               0.5200
+charge      210              -0.4400
+charge      211              -0.5300
+charge      212               0.4500
+charge      213               0.7000
+charge      214              -0.8000
+charge      215              -0.2800
+charge      216              -0.2200
+charge      217              -0.1600
+charge      218              -0.1000
+charge      219               0.4500
+charge      220              -0.4500
+charge      221               0.0000
+charge      222               0.4700
+charge      223              -0.4700
+charge      224               0.0600
+charge      225               0.0400
+charge      226              -0.0200
+charge      227               0.1000
+charge      228              -0.0900
+charge      229              -0.4000
+charge      230              -0.3000
+charge      231               0.0000
+charge      232               0.3500
+charge      233               0.3300
+charge      234               0.1300
+charge      235               0.1900
+charge      236               0.2500
+charge      237               0.3100
+charge      238               0.2300
+charge      239               0.1700
+charge      240               0.1100
+charge      241               0.0900
+charge      242               0.1500
+charge      243              -0.8000
+charge      244               0.4600
+charge      245               0.6400
+charge      246              -0.7000
+charge      247               0.4400
+charge      248               0.2000
+charge      249              -0.1100
+charge      250               0.1900
+charge      251              -0.0500
+charge      252              -0.2000
+charge      253               0.3100
+charge      254              -0.4600
+charge      255               0.3600
+charge      256              -0.8500
+charge      257               0.3700
+charge      258              -0.1500
+charge      259               0.1000
+charge      260              -0.0400
+charge      261               0.1000
+charge      262              -0.6000
+charge      263               0.5000
+charge      264              -0.5100
+charge      265               0.4500
+charge      266              -0.0700
+charge      267               0.0800
+charge      268               0.4100
+charge      269              -0.4000
+charge      270               0.3600
+charge      271              -0.4200
+charge      272               0.1000
+charge      273               0.1000
+charge      274              -0.1400
+charge      275               0.0800
+charge      276              -0.5600
+charge      277               0.5500
+charge      278              -0.5400
+charge      279               0.4600
+charge      280              -0.0600
+charge      281               0.1000
+charge      282               0.3800
+charge      283              -0.4800
+charge      284              -0.7900
+charge      285               0.3850
+charge      286               0.3550
+charge      287               0.1000
+charge      288               0.1000
+charge      289              -0.5300
+charge      290               0.2200
+charge      291              -0.5500
+charge      292               0.3800
+charge      293               0.1500
+charge      294               0.4400
+charge      295              -0.4900
+charge      296               0.2000
+charge      297              -0.5000
+charge      298               0.2000
+charge      299              -0.8100
+charge      300               0.3850
+charge      301               0.3550
+charge      302               0.2000
+charge      303               0.3500
+charge      304              -0.5600
+charge      305               0.4600
+charge      306              -0.5100
+charge      307               0.3400
+charge      308               0.1200
+charge      309               0.5200
+charge      310               0.3800
+charge      311              -0.8000
+charge      312               0.4000
+charge      313              -0.5100
+charge      314              -0.0100
+charge      315               0.1200
+charge      316              -0.0100
+charge      317               0.1400
+charge      318              -0.0100
+charge      319               0.1300
+charge      320              -0.6400
+charge      321               0.6500
+charge      322              -0.7400
+charge      323               0.6600
+charge      324              -0.0600
+charge      325               0.1000
+charge      326               0.4900
+charge      327              -0.3000
+charge      328               0.4800
+charge      329              -0.8100
+charge      330               0.4600
+charge      331               0.4300
+charge      332               0.1400
+charge      333               0.1400
+charge      334               0.0100
+charge      335               0.1600
+charge      336               0.7800
+charge      337              -0.6600
+charge      338              -0.4300
+charge      339               0.2000
+charge      340               0.1800
+charge      341              -0.0600
+charge      342               0.1200
+charge      343              -1.0000
+charge      344              -1.0000
+charge      345              -1.0000
+charge      346              -1.0000
+charge      347               1.0000
+charge      348               1.0000
+charge      349               1.0000
+charge      350               1.0000
+charge      351               1.0000
+charge      352               1.0000
+charge      353               2.0000
+charge      354               2.0000
+charge      355               2.0000
+charge      356               2.0000
+charge      357              -0.4000
+charge      358               0.1000
+charge      359              -0.9000
+charge      360              -0.2000
+charge      361               0.0600
+charge      362              -0.9800
+charge      363              -1.0700
+charge      364               0.1900
+charge      365               0.5100
+charge      366              -0.8200
+charge      367              -0.3000
+charge      368               0.0700
+charge      369              -1.3100
+charge      370               0.4000
+charge      371              -0.4000
+charge      372               0.0800
+charge      373               0.0000
+charge      374               0.0700
+charge      375              -0.9800
+charge      376              -1.3000
+charge      377               0.3000
+charge      378               2.5000
+charge      379              -0.2500
+charge      380              -0.8650
+charge      381               1.6200
+charge      382              -0.9200
+charge      383              -0.6000
+charge      384               0.3000
+charge      385              -0.0300
+charge      386               1.9200
+charge      387              -1.1200
+charge      388              -0.7000
+charge      389               0.4400
+charge      390              -0.1000
+charge      391               1.6200
+charge      392              -0.9700
+charge      393              -0.6300
+charge      394               0.2800
+charge      395              -0.0200
+charge      396              -0.5100
+charge      397               0.0800
+charge      398              -0.1400
+charge      399               0.3200
+charge      400               0.0200
+charge      401              -0.0400
+charge      402              -0.4700
+charge      403               0.1200
+charge      404               0.1400
+charge      405               0.2400
+charge      406               0.5100
+charge      407              -0.4300
+charge      408              -0.3300
+charge      409               0.1600
+charge      410               0.0300
+charge      411               0.6350
+charge      412               0.6250
+charge      413               0.1350
+charge      414              -0.2150
+charge      415               1.4800
+charge      416              -0.6800
+charge      417              -0.5400
+charge      418               0.1800
+charge      419              -1.0000
+charge      420               0.4400
+charge      421              -0.8000
+charge      422               0.4100
+charge      423               0.1800
+charge      424               0.0300
+charge      425               0.3900
+charge      426              -0.0600
+charge      427              -0.1800
+charge      428               0.0600
+charge      429               0.0000
+charge      430               0.0300
+charge      431               0.1900
+charge      432               0.2200
+charge      433               0.2500
+charge      434               1.3740
+charge      435              -0.6870
+charge      436               0.2450
+charge      437               0.1300
+charge      438              -0.4200
+charge      439              -0.0350
+charge      440               0.0250
+charge      441               0.0750
+charge      442              -0.0550
+charge      443               0.1300
+charge      444              -0.5700
+charge      445               0.4200
+charge      446              -0.0050
+charge      447               0.2950
+charge      448              -0.0150
+charge      449               0.0150
+charge      450               0.3850
+charge      451               0.2150
+charge      452              -0.4900
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+
+
+      ########################################
+      ##                                    ##
+      ##  Biopolymer Atom Type Conversions  ##
+      ##                                    ##
+      ########################################
+
+
+biotype       1    N       "Glycine"                         180
+biotype       2    CA      "Glycine"                         165
+biotype       3    C       "Glycine"                         177
+biotype       4    HN      "Glycine"                         183
+biotype       5    O       "Glycine"                         178
+biotype       6    HA      "Glycine"                          85
+biotype       7    N       "Alanine"                         180
+biotype       8    CA      "Alanine"                         166
+biotype       9    C       "Alanine"                         177
+biotype      10    HN      "Alanine"                         183
+biotype      11    O       "Alanine"                         178
+biotype      12    HA      "Alanine"                          85
+biotype      13    CB      "Alanine"                          80
+biotype      14    HB      "Alanine"                          85
+biotype      15    N       "Valine"                          180
+biotype      16    CA      "Valine"                          166
+biotype      17    C       "Valine"                          177
+biotype      18    HN      "Valine"                          183
+biotype      19    O       "Valine"                          178
+biotype      20    HA      "Valine"                           85
+biotype      21    CB      "Valine"                           82
+biotype      22    HB      "Valine"                           85
+biotype      23    CG1     "Valine"                           80
+biotype      24    HG1     "Valine"                           85
+biotype      25    CG2     "Valine"                           80
+biotype      26    HG2     "Valine"                           85
+biotype      27    N       "Leucine"                         180
+biotype      28    CA      "Leucine"                         166
+biotype      29    C       "Leucine"                         177
+biotype      30    HN      "Leucine"                         183
+biotype      31    O       "Leucine"                         178
+biotype      32    HA      "Leucine"                          85
+biotype      33    CB      "Leucine"                          81
+biotype      34    HB      "Leucine"                          85
+biotype      35    CG      "Leucine"                          82
+biotype      36    HG      "Leucine"                          85
+biotype      37    CD1     "Leucine"                          80
+biotype      38    HD1     "Leucine"                          85
+biotype      39    CD2     "Leucine"                          80
+biotype      40    HD2     "Leucine"                          85
+biotype      41    N       "Isoleucine"                      180
+biotype      42    CA      "Isoleucine"                      166
+biotype      43    C       "Isoleucine"                      177
+biotype      44    HN      "Isoleucine"                      183
+biotype      45    O       "Isoleucine"                      178
+biotype      46    HA      "Isoleucine"                       85
+biotype      47    CB      "Isoleucine"                       82
+biotype      48    HB      "Isoleucine"                       85
+biotype      49    CG1     "Isoleucine"                       80
+biotype      50    HG1     "Isoleucine"                       85
+biotype      51    CG2     "Isoleucine"                       81
+biotype      52    HG2     "Isoleucine"                       85
+biotype      53    CD      "Isoleucine"                       80
+biotype      54    HD      "Isoleucine"                       85
+biotype      55    N       "Serine"                          180
+biotype      56    CA      "Serine"                          166
+biotype      57    C       "Serine"                          177
+biotype      58    HN      "Serine"                          183
+biotype      59    O       "Serine"                          178
+biotype      60    HA      "Serine"                           85
+biotype      61    CB      "Serine"                           99
+biotype      62    HB      "Serine"                           85
+biotype      63    OG      "Serine"                           96
+biotype      64    HG      "Serine"                           97
+biotype      65    N       "Threonine"                       180
+biotype      66    CA      "Threonine"                       166
+biotype      67    C       "Threonine"                       177
+biotype      68    HN      "Threonine"                       183
+biotype      69    O       "Threonine"                       178
+biotype      70    HA      "Threonine"                        85
+biotype      71    CB      "Threonine"                       100
+biotype      72    HB      "Threonine"                        85
+biotype      73    OG1     "Threonine"                        96
+biotype      74    HG1     "Threonine"                        97
+biotype      75    CG2     "Threonine"                        80
+biotype      76    HG2     "Threonine"                        85
+biotype      77    N       "Cysteine (SH)"                   180
+biotype      78    CA      "Cysteine (SH)"                   166
+biotype      79    C       "Cysteine (SH)"                   177
+biotype      80    HN      "Cysteine (SH)"                   183
+biotype      81    O       "Cysteine (SH)"                   178
+biotype      82    HA      "Cysteine (SH)"                    85
+biotype      83    CB      "Cysteine (SH)"                   148
+biotype      84    HB      "Cysteine (SH)"                    85
+biotype      85    SG      "Cysteine (SH)"                   142
+biotype      86    HG      "Cysteine (SH)"                   146
+biotype      87    N       "Cystine (SS)"                    180
+biotype      88    CA      "Cystine (SS)"                    166
+biotype      89    C       "Cystine (SS)"                    177
+biotype      90    HN      "Cystine (SS)"                    183
+biotype      91    O       "Cystine (SS)"                    178
+biotype      92    HA      "Cystine (SS)"                     85
+biotype      93    CB      "Cystine (SS)"                    156
+biotype      94    HB      "Cystine (SS)"                     85
+biotype      95    SG      "Cystine (SS)"                    145
+biotype      96    N       "Cysteine (S-)"                    -1
+biotype      97    CA      "Cysteine (S-)"                    -1
+biotype      98    C       "Cysteine (S-)"                    -1
+biotype      99    HN      "Cysteine (S-)"                    -1
+biotype     100    O       "Cysteine (S-)"                    -1
+biotype     101    HA      "Cysteine (S-)"                    -1
+biotype     102    CB      "Cysteine (S-)"                    -1
+biotype     103    HB      "Cysteine (S-)"                    -1
+biotype     104    SG      "Cysteine (S-)"                    -1
+biotype     105    N       "Proline"                         181
+biotype     106    CA      "Proline"                         188
+biotype     107    C       "Proline"                         177
+biotype     108    O       "Proline"                         178
+biotype     109    HA      "Proline"                          85
+biotype     110    CB      "Proline"                          81
+biotype     111    HB      "Proline"                          85
+biotype     112    CG      "Proline"                          81
+biotype     113    HG      "Proline"                          85
+biotype     114    CD      "Proline"                         187
+biotype     115    HD      "Proline"                          85
+biotype     116    N       "Phenylalanine"                   180
+biotype     117    CA      "Phenylalanine"                   166
+biotype     118    C       "Phenylalanine"                   177
+biotype     119    HN      "Phenylalanine"                   183
+biotype     120    O       "Phenylalanine"                   178
+biotype     121    HA      "Phenylalanine"                    85
+biotype     122    CB      "Phenylalanine"                    94
+biotype     123    HB      "Phenylalanine"                    85
+biotype     124    CG      "Phenylalanine"                    90
+biotype     125    CD      "Phenylalanine"                    90
+biotype     126    HD      "Phenylalanine"                    91
+biotype     127    CE      "Phenylalanine"                    90
+biotype     128    HE      "Phenylalanine"                    91
+biotype     129    CZ      "Phenylalanine"                    90
+biotype     130    HZ      "Phenylalanine"                    91
+biotype     131    N       "Tyrosine"                        180
+biotype     132    CA      "Tyrosine"                        166
+biotype     133    C       "Tyrosine"                        177
+biotype     134    HN      "Tyrosine"                        183
+biotype     135    O       "Tyrosine"                        178
+biotype     136    HA      "Tyrosine"                         85
+biotype     137    CB      "Tyrosine"                         94
+biotype     138    HB      "Tyrosine"                         85
+biotype     139    CG      "Tyrosine"                         90
+biotype     140    CD      "Tyrosine"                         90
+biotype     141    HD      "Tyrosine"                         91
+biotype     142    CE      "Tyrosine"                         90
+biotype     143    HE      "Tyrosine"                         91
+biotype     144    CZ      "Tyrosine"                        108
+biotype     145    OH      "Tyrosine"                        109
+biotype     146    HH      "Tyrosine"                        110
+biotype     147    N       "Tyrosine (O-)"                    -1
+biotype     148    CA      "Tyrosine (O-)"                    -1
+biotype     149    C       "Tyrosine (O-)"                    -1
+biotype     150    HN      "Tyrosine (O-)"                    -1
+biotype     151    O       "Tyrosine (O-)"                    -1
+biotype     152    HA      "Tyrosine (O-)"                    -1
+biotype     153    CB      "Tyrosine (O-)"                    -1
+biotype     154    HB      "Tyrosine (O-)"                    -1
+biotype     155    CG      "Tyrosine (O-)"                    -1
+biotype     156    CD      "Tyrosine (O-)"                    -1
+biotype     157    HD      "Tyrosine (O-)"                    -1
+biotype     158    CE      "Tyrosine (O-)"                    -1
+biotype     159    HE      "Tyrosine (O-)"                    -1
+biotype     160    CZ      "Tyrosine (O-)"                    -1
+biotype     161    OH      "Tyrosine (O-)"                    -1
+biotype     162    N       "Tryptophan"                      180
+biotype     163    CA      "Tryptophan"                      166
+biotype     164    C       "Tryptophan"                      177
+biotype     165    HN      "Tryptophan"                      183
+biotype     166    O       "Tryptophan"                      178
+biotype     167    HA      "Tryptophan"                       85
+biotype     168    CB      "Tryptophan"                       81
+biotype     169    HB      "Tryptophan"                       85
+biotype     170    CG      "Tryptophan"                      441
+biotype     171    CD1     "Tryptophan"                      455
+biotype     172    HD1     "Tryptophan"                       91
+biotype     173    CD2     "Tryptophan"                      442
+biotype     174    NE1     "Tryptophan"                      444
+biotype     175    HE1     "Tryptophan"                      445
+biotype     176    CE2     "Tryptophan"                      443
+biotype     177    CE3     "Tryptophan"                       90
+biotype     178    HE3     "Tryptophan"                       91
+biotype     179    CZ2     "Tryptophan"                       90
+biotype     180    HZ2     "Tryptophan"                       91
+biotype     181    CZ3     "Tryptophan"                       90
+biotype     182    HZ3     "Tryptophan"                       91
+biotype     183    CH2     "Tryptophan"                       90
+biotype     184    HH2     "Tryptophan"                       91
+biotype     185    N       "Histidine (+)"                   180
+biotype     186    CA      "Histidine (+)"                   166
+biotype     187    C       "Histidine (+)"                   177
+biotype     188    HN      "Histidine (+)"                   183
+biotype     189    O       "Histidine (+)"                   178
+biotype     190    HA      "Histidine (+)"                    85
+biotype     191    CB      "Histidine (+)"                   446
+biotype     192    HB      "Histidine (+)"                    85
+biotype     193    CG      "Histidine (+)"                   451
+biotype     194    ND1     "Histidine (+)"                   453
+biotype     195    HD1     "Histidine (+)"                   454
+biotype     196    CD2     "Histidine (+)"                   451
+biotype     197    HD2     "Histidine (+)"                    91
+biotype     198    CE1     "Histidine (+)"                   450
+biotype     199    HE1     "Histidine (+)"                    91
+biotype     200    NE2     "Histidine (+)"                   453
+biotype     201    HE2     "Histidine (+)"                   454
+biotype     202    N       "Histidine (HD)"                  180
+biotype     203    CA      "Histidine (HD)"                  166
+biotype     204    C       "Histidine (HD)"                  177
+biotype     205    HN      "Histidine (HD)"                  183
+biotype     206    O       "Histidine (HD)"                  178
+biotype     207    HA      "Histidine (HD)"                   85
+biotype     208    CB      "Histidine (HD)"                  446
+biotype     209    HB      "Histidine (HD)"                   85
+biotype     210    CG      "Histidine (HD)"                  449
+biotype     211    ND1     "Histidine (HD)"                  444
+biotype     212    HD1     "Histidine (HD)"                  445
+biotype     213    CD2     "Histidine (HD)"                  448
+biotype     214    HD2     "Histidine (HD)"                   91
+biotype     215    CE1     "Histidine (HD)"                  447
+biotype     216    HE1     "Histidine (HD)"                   91
+biotype     217    NE2     "Histidine (HD)"                  452
+biotype     218    N       "Histidine (HE)"                  180
+biotype     219    CA      "Histidine (HE)"                  166
+biotype     220    C       "Histidine (HE)"                  177
+biotype     221    HN      "Histidine (HE)"                  183
+biotype     222    O       "Histidine (HE)"                  178
+biotype     223    HA      "Histidine (HE)"                   85
+biotype     224    CB      "Histidine (HE)"                  446
+biotype     225    HB      "Histidine (HE)"                   85
+biotype     226    CG      "Histidine (HE)"                  448
+biotype     227    ND1     "Histidine (HE)"                  452
+biotype     228    CD2     "Histidine (HE)"                  449
+biotype     229    HD2     "Histidine (HE)"                   91
+biotype     230    CE1     "Histidine (HE)"                  447
+biotype     231    HE1     "Histidine (HE)"                   91
+biotype     232    NE2     "Histidine (HE)"                  444
+biotype     233    HE2     "Histidine (HE)"                  445
+biotype     234    N       "Aspartic Acid"                   180
+biotype     235    CA      "Aspartic Acid"                   166
+biotype     236    C       "Aspartic Acid"                   177
+biotype     237    HN      "Aspartic Acid"                   183
+biotype     238    O       "Aspartic Acid"                   178
+biotype     239    HA      "Aspartic Acid"                    85
+biotype     240    CB      "Aspartic Acid"                   216
+biotype     241    HB      "Aspartic Acid"                    85
+biotype     242    CG      "Aspartic Acid"                   213
+biotype     243    OD      "Aspartic Acid"                   214
+biotype     244    N       "Aspartic Acid (COOH)"             -1
+biotype     245    CA      "Aspartic Acid (COOH)"             -1
+biotype     246    C       "Aspartic Acid (COOH)"             -1
+biotype     247    HN      "Aspartic Acid (COOH)"             -1
+biotype     248    O       "Aspartic Acid (COOH)"             -1
+biotype     249    HA      "Aspartic Acid (COOH)"             -1
+biotype     250    CB      "Aspartic Acid (COOH)"             -1
+biotype     251    HB      "Aspartic Acid (COOH)"             -1
+biotype     252    CG      "Aspartic Acid (COOH)"             -1
+biotype     253    OD1     "Aspartic Acid (COOH)"             -1
+biotype     254    OD2     "Aspartic Acid (COOH)"             -1
+biotype     255    HD2     "Aspartic Acid (COOH)"             -1
+biotype     256    N       "Asparagine"                      180
+biotype     257    CA      "Asparagine"                      166
+biotype     258    C       "Asparagine"                      177
+biotype     259    HN      "Asparagine"                      183
+biotype     260    O       "Asparagine"                      178
+biotype     261    HA      "Asparagine"                       85
+biotype     262    CB      "Asparagine"                       81
+biotype     263    HB      "Asparagine"                       85
+biotype     264    CG      "Asparagine"                      177
+biotype     265    OD1     "Asparagine"                      178
+biotype     266    ND2     "Asparagine"                      179
+biotype     267    HD2     "Asparagine"                      182
+biotype     268    N       "Glutamic Acid"                   180
+biotype     269    CA      "Glutamic Acid"                   166
+biotype     270    C       "Glutamic Acid"                   177
+biotype     271    HN      "Glutamic Acid"                   183
+biotype     272    O       "Glutamic Acid"                   178
+biotype     273    HA      "Glutamic Acid"                    85
+biotype     274    CB      "Glutamic Acid"                    81
+biotype     275    HB      "Glutamic Acid"                    85
+biotype     276    CG      "Glutamic Acid"                   216
+biotype     277    HG      "Glutamic Acid"                    85
+biotype     278    CD      "Glutamic Acid"                   213
+biotype     279    OE      "Glutamic Acid"                   214
+biotype     280    N       "Glutamic Acid (COOH)"             -1
+biotype     281    CA      "Glutamic Acid (COOH)"             -1
+biotype     282    C       "Glutamic Acid (COOH)"             -1
+biotype     283    HN      "Glutamic Acid (COOH)"             -1
+biotype     284    O       "Glutamic Acid (COOH)"             -1
+biotype     285    HA      "Glutamic Acid (COOH)"             -1
+biotype     286    CB      "Glutamic Acid (COOH)"             -1
+biotype     287    HB      "Glutamic Acid (COOH)"             -1
+biotype     288    CG      "Glutamic Acid (COOH)"             -1
+biotype     289    HG      "Glutamic Acid (COOH)"             -1
+biotype     290    CD      "Glutamic Acid (COOH)"             -1
+biotype     291    OE1     "Glutamic Acid (COOH)"             -1
+biotype     292    OE2     "Glutamic Acid (COOH)"             -1
+biotype     293    HE2     "Glutamic Acid (COOH)"             -1
+biotype     294    N       "Glutamine"                       180
+biotype     295    CA      "Glutamine"                       166
+biotype     296    C       "Glutamine"                       177
+biotype     297    HN      "Glutamine"                       183
+biotype     298    O       "Glutamine"                       178
+biotype     299    HA      "Glutamine"                        85
+biotype     300    CB      "Glutamine"                        81
+biotype     301    HB      "Glutamine"                        85
+biotype     302    CG      "Glutamine"                        81
+biotype     303    HG      "Glutamine"                        85
+biotype     304    CD      "Glutamine"                       177
+biotype     305    OE1     "Glutamine"                       178
+biotype     306    NE2     "Glutamine"                       179
+biotype     307    HE2     "Glutamine"                       182
+biotype     308    N       "Methionine"                      180
+biotype     309    CA      "Methionine"                      166
+biotype     310    C       "Methionine"                      177
+biotype     311    HN      "Methionine"                      183
+biotype     312    O       "Methionine"                      178
+biotype     313    HA      "Methionine"                       85
+biotype     314    CB      "Methionine"                       81
+biotype     315    HB      "Methionine"                       85
+biotype     316    CG      "Methionine"                      152
+biotype     317    HG      "Methionine"                       85
+biotype     318    SD      "Methionine"                      144
+biotype     319    CE      "Methionine"                      151
+biotype     320    HE      "Methionine"                       85
+biotype     321    N       "Lysine"                          180
+biotype     322    CA      "Lysine"                          166
+biotype     323    C       "Lysine"                          177
+biotype     324    HN      "Lysine"                          183
+biotype     325    O       "Lysine"                          178
+biotype     326    HA      "Lysine"                           85
+biotype     327    CB      "Lysine"                           81
+biotype     328    HB      "Lysine"                           85
+biotype     329    CG      "Lysine"                           81
+biotype     330    HG      "Lysine"                           85
+biotype     331    CD      "Lysine"                           81
+biotype     332    HD      "Lysine"                           85
+biotype     333    CE      "Lysine"                          235
+biotype     334    HE      "Lysine"                           85
+biotype     335    NZ      "Lysine"                          230
+biotype     336    HZ      "Lysine"                          233
+biotype     337    N       "Lysine (NH2)"                     -1
+biotype     338    CA      "Lysine (NH2)"                     -1
+biotype     339    C       "Lysine (NH2)"                     -1
+biotype     340    HN      "Lysine (NH2)"                     -1
+biotype     341    O       "Lysine (NH2)"                     -1
+biotype     342    HA      "Lysine (NH2)"                     -1
+biotype     343    CB      "Lysine (NH2)"                     -1
+biotype     344    HB      "Lysine (NH2)"                     -1
+biotype     345    CG      "Lysine (NH2)"                     -1
+biotype     346    HG      "Lysine (NH2)"                     -1
+biotype     347    CD      "Lysine (NH2)"                     -1
+biotype     348    HD      "Lysine (NH2)"                     -1
+biotype     349    CE      "Lysine (NH2)"                     -1
+biotype     350    HE      "Lysine (NH2)"                     -1
+biotype     351    NZ      "Lysine (NH2)"                     -1
+biotype     352    HZ      "Lysine (NH2)"                     -1
+biotype     353    N       "Arginine"                        180
+biotype     354    CA      "Arginine"                        166
+biotype     355    C       "Arginine"                        177
+biotype     356    HN      "Arginine"                        183
+biotype     357    O       "Arginine"                        178
+biotype     358    HA      "Arginine"                         85
+biotype     359    CB      "Arginine"                         81
+biotype     360    HB      "Arginine"                         85
+biotype     361    CG      "Arginine"                        251
+biotype     362    HG      "Arginine"                         85
+biotype     363    CD      "Arginine"                        250
+biotype     364    HD      "Arginine"                         85
+biotype     365    NE      "Arginine"                        246
+biotype     366    HE      "Arginine"                        247
+biotype     367    CZ      "Arginine"                        245
+biotype     368    NH      "Arginine"                        243
+biotype     369    HH      "Arginine"                        244
+biotype     370    N       "Ornithine"                       180
+biotype     371    CA      "Ornithine"                       166
+biotype     372    C       "Ornithine"                       177
+biotype     373    HN      "Ornithine"                       183
+biotype     374    O       "Ornithine"                       178
+biotype     375    HA      "Ornithine"                        85
+biotype     376    CB      "Ornithine"                        81
+biotype     377    HB      "Ornithine"                        85
+biotype     378    CG      "Ornithine"                        81
+biotype     379    HG      "Ornithine"                        85
+biotype     380    CD      "Ornithine"                       235
+biotype     381    HD      "Ornithine"                        85
+biotype     382    NE      "Ornithine"                       230
+biotype     383    HE      "Ornithine"                       233
+biotype     384    N       "MethylAlanine (AIB)"             180
+biotype     385    CA      "MethylAlanine (AIB)"             167
+biotype     386    C       "MethylAlanine (AIB)"             177
+biotype     387    HN      "MethylAlanine (AIB)"             183
+biotype     388    O       "MethylAlanine (AIB)"             178
+biotype     389    CB      "MethylAlanine (AIB)"              80
+biotype     390    HB      "MethylAlanine (AIB)"              85
+biotype     391    N       "Pyroglutamic Acid"               180
+biotype     392    CA      "Pyroglutamic Acid"               166
+biotype     393    C       "Pyroglutamic Acid"               177
+biotype     394    HN      "Pyroglutamic Acid"               183
+biotype     395    O       "Pyroglutamic Acid"               178
+biotype     396    HA      "Pyroglutamic Acid"                85
+biotype     397    CB      "Pyroglutamic Acid"                81
+biotype     398    HB      "Pyroglutamic Acid"                85
+biotype     399    CG      "Pyroglutamic Acid"               216
+biotype     400    HG      "Pyroglutamic Acid"                85
+biotype     401    CD      "Pyroglutamic Acid"               177
+biotype     402    OE      "Pyroglutamic Acid"               178
+biotype     403    N       "N-Terminal GLY"                  230
+biotype     404    CA      "N-Terminal GLY"                  235
+biotype     405    C       "N-Terminal GLY"                  177
+biotype     406    HN      "N-Terminal GLY"                  233
+biotype     407    O       "N-Terminal GLY"                  178
+biotype     408    HA      "N-Terminal GLY"                   85
+biotype     409    N       "N-Terminal ALA"                  230
+biotype     410    CA      "N-Terminal ALA"                  236
+biotype     411    C       "N-Terminal ALA"                  177
+biotype     412    HN      "N-Terminal ALA"                  233
+biotype     413    O       "N-Terminal ALA"                  178
+biotype     414    HA      "N-Terminal ALA"                   85
+biotype     415    N       "N-Terminal VAL"                  230
+biotype     416    CA      "N-Terminal VAL"                  236
+biotype     417    C       "N-Terminal VAL"                  177
+biotype     418    HN      "N-Terminal VAL"                  233
+biotype     419    O       "N-Terminal VAL"                  178
+biotype     420    HA      "N-Terminal VAL"                   85
+biotype     421    N       "N-Terminal LEU"                  230
+biotype     422    CA      "N-Terminal LEU"                  236
+biotype     423    C       "N-Terminal LEU"                  177
+biotype     424    HN      "N-Terminal LEU"                  233
+biotype     425    O       "N-Terminal LEU"                  178
+biotype     426    HA      "N-Terminal LEU"                   85
+biotype     427    N       "N-Terminal ILE"                  230
+biotype     428    CA      "N-Terminal ILE"                  236
+biotype     429    C       "N-Terminal ILE"                  177
+biotype     430    HN      "N-Terminal ILE"                  233
+biotype     431    O       "N-Terminal ILE"                  178
+biotype     432    HA      "N-Terminal ILE"                   85
+biotype     433    N       "N-Terminal SER"                  230
+biotype     434    CA      "N-Terminal SER"                  236
+biotype     435    C       "N-Terminal SER"                  177
+biotype     436    HN      "N-Terminal SER"                  233
+biotype     437    O       "N-Terminal SER"                  178
+biotype     438    HA      "N-Terminal SER"                   85
+biotype     439    N       "N-Terminal THR"                  230
+biotype     440    CA      "N-Terminal THR"                  236
+biotype     441    C       "N-Terminal THR"                  177
+biotype     442    HN      "N-Terminal THR"                  233
+biotype     443    O       "N-Terminal THR"                  178
+biotype     444    HA      "N-Terminal THR"                   85
+biotype     445    N       "N-Terminal CYS (SH)"             230
+biotype     446    CA      "N-Terminal CYS (SH)"             236
+biotype     447    C       "N-Terminal CYS (SH)"             177
+biotype     448    HN      "N-Terminal CYS (SH)"             233
+biotype     449    O       "N-Terminal CYS (SH)"             178
+biotype     450    HA      "N-Terminal CYS (SH)"              85
+biotype     451    N       "N-Terminal CYX (SS)"             230
+biotype     452    CA      "N-Terminal CYX (SS)"             236
+biotype     453    C       "N-Terminal CYX (SS)"             177
+biotype     454    HN      "N-Terminal CYX (SS)"             233
+biotype     455    O       "N-Terminal CYX (SS)"             178
+biotype     456    HA      "N-Terminal CYX (SS)"              85
+biotype     457    N       "N-Terminal CYD (S-)"              -1
+biotype     458    CA      "N-Terminal CYD (S-)"              -1
+biotype     459    C       "N-Terminal CYD (S-)"              -1
+biotype     460    HN      "N-Terminal CYD (S-)"              -1
+biotype     461    O       "N-Terminal CYD (S-)"              -1
+biotype     462    HA      "N-Terminal CYD (S-)"              -1
+biotype     463    N       "N-Terminal PRO"                  252
+biotype     464    CA      "N-Terminal PRO"                  238
+biotype     465    C       "N-Terminal PRO"                  177
+biotype     466    HN      "N-Terminal PRO"                  253
+biotype     467    O       "N-Terminal PRO"                  178
+biotype     468    HA      "N-Terminal PRO"                   85
+biotype     469    CD      "N-Terminal PRO"                  239
+biotype     470    HD      "N-Terminal PRO"                   85
+biotype     471    N       "N-Terminal PHE"                  230
+biotype     472    CA      "N-Terminal PHE"                  236
+biotype     473    C       "N-Terminal PHE"                  177
+biotype     474    HN      "N-Terminal PHE"                  233
+biotype     475    O       "N-Terminal PHE"                  178
+biotype     476    HA      "N-Terminal PHE"                   85
+biotype     477    N       "N-Terminal TYR"                  230
+biotype     478    CA      "N-Terminal TYR"                  236
+biotype     479    C       "N-Terminal TYR"                  177
+biotype     480    HN      "N-Terminal TYR"                  233
+biotype     481    O       "N-Terminal TYR"                  178
+biotype     482    HA      "N-Terminal TYR"                   85
+biotype     483    N       "N-Terminal TYD (O-)"              -1
+biotype     484    CA      "N-Terminal TYD (O-)"              -1
+biotype     485    C       "N-Terminal TYD (O-)"              -1
+biotype     486    HN      "N-Terminal TYD (O-)"              -1
+biotype     487    O       "N-Terminal TYD (O-)"              -1
+biotype     488    HA      "N-Terminal TYD (O-)"              -1
+biotype     489    N       "N-Terminal TRP"                  230
+biotype     490    CA      "N-Terminal TRP"                  236
+biotype     491    C       "N-Terminal TRP"                  177
+biotype     492    HN      "N-Terminal TRP"                  233
+biotype     493    O       "N-Terminal TRP"                  178
+biotype     494    HA      "N-Terminal TRP"                   85
+biotype     495    N       "N-Terminal HIS (+)"              230
+biotype     496    CA      "N-Terminal HIS (+)"              236
+biotype     497    C       "N-Terminal HIS (+)"              177
+biotype     498    HN      "N-Terminal HIS (+)"              233
+biotype     499    O       "N-Terminal HIS (+)"              178
+biotype     500    HA      "N-Terminal HIS (+)"               85
+biotype     501    N       "N-Terminal HIS (HD)"             230
+biotype     502    CA      "N-Terminal HIS (HD)"             236
+biotype     503    C       "N-Terminal HIS (HD)"             177
+biotype     504    HN      "N-Terminal HIS (HD)"             233
+biotype     505    O       "N-Terminal HIS (HD)"             178
+biotype     506    HA      "N-Terminal HIS (HD)"              85
+biotype     507    N       "N-Terminal HIS (HE)"             230
+biotype     508    CA      "N-Terminal HIS (HE)"             236
+biotype     509    C       "N-Terminal HIS (HE)"             177
+biotype     510    HN      "N-Terminal HIS (HE)"             233
+biotype     511    O       "N-Terminal HIS (HE)"             178
+biotype     512    HA      "N-Terminal HIS (HE)"              85
+biotype     513    N       "N-Terminal ASP"                  230
+biotype     514    CA      "N-Terminal ASP"                  236
+biotype     515    C       "N-Terminal ASP"                  177
+biotype     516    HN      "N-Terminal ASP"                  233
+biotype     517    O       "N-Terminal ASP"                  178
+biotype     518    HA      "N-Terminal ASP"                   85
+biotype     519    N       "N-Terminal ASH (COOH)"            -1
+biotype     520    CA      "N-Terminal ASH (COOH)"            -1
+biotype     521    C       "N-Terminal ASH (COOH)"            -1
+biotype     522    HN      "N-Terminal ASH (COOH)"            -1
+biotype     523    O       "N-Terminal ASH (COOH)"            -1
+biotype     524    HA      "N-Terminal ASH (COOH)"            -1
+biotype     525    N       "N-Terminal ASN"                  230
+biotype     526    CA      "N-Terminal ASN"                  236
+biotype     527    C       "N-Terminal ASN"                  177
+biotype     528    HN      "N-Terminal ASN"                  233
+biotype     529    O       "N-Terminal ASN"                  178
+biotype     530    HA      "N-Terminal ASN"                   85
+biotype     531    N       "N-Terminal GLU"                  230
+biotype     532    CA      "N-Terminal GLU"                  236
+biotype     533    C       "N-Terminal GLU"                  177
+biotype     534    HN      "N-Terminal GLU"                  233
+biotype     535    O       "N-Terminal GLU"                  178
+biotype     536    HA      "N-Terminal GLU"                   85
+biotype     537    N       "N-Terminal GLH (COOH)"            -1
+biotype     538    CA      "N-Terminal GLH (COOH)"            -1
+biotype     539    C       "N-Terminal GLH (COOH)"            -1
+biotype     540    HN      "N-Terminal GLH (COOH)"            -1
+biotype     541    O       "N-Terminal GLH (COOH)"            -1
+biotype     542    HA      "N-Terminal GLH (COOH)"            -1
+biotype     543    N       "N-Terminal GLN"                  230
+biotype     544    CA      "N-Terminal GLN"                  236
+biotype     545    C       "N-Terminal GLN"                  177
+biotype     546    HN      "N-Terminal GLN"                  233
+biotype     547    O       "N-Terminal GLN"                  178
+biotype     548    HA      "N-Terminal GLN"                   85
+biotype     549    N       "N-Terminal MET"                  230
+biotype     550    CA      "N-Terminal MET"                  236
+biotype     551    C       "N-Terminal MET"                  177
+biotype     552    HN      "N-Terminal MET"                  233
+biotype     553    O       "N-Terminal MET"                  178
+biotype     554    HA      "N-Terminal MET"                   85
+biotype     555    N       "N-Terminal LYS"                  230
+biotype     556    CA      "N-Terminal LYS"                  236
+biotype     557    C       "N-Terminal LYS"                  177
+biotype     558    HN      "N-Terminal LYS"                  233
+biotype     559    O       "N-Terminal LYS"                  178
+biotype     560    HA      "N-Terminal LYS"                   85
+biotype     561    N       "N-Terminal LYD (NH2)"             -1
+biotype     562    CA      "N-Terminal LYD (NH2)"             -1
+biotype     563    C       "N-Terminal LYD (NH2)"             -1
+biotype     564    HN      "N-Terminal LYD (NH2)"             -1
+biotype     565    O       "N-Terminal LYD (NH2)"             -1
+biotype     566    HA      "N-Terminal LYD (NH2)"             -1
+biotype     567    N       "N-Terminal ARG"                  230
+biotype     568    CA      "N-Terminal ARG"                  236
+biotype     569    C       "N-Terminal ARG"                  177
+biotype     570    HN      "N-Terminal ARG"                  233
+biotype     571    O       "N-Terminal ARG"                  178
+biotype     572    HA      "N-Terminal ARG"                   85
+biotype     573    N       "N-Terminal ORN"                  230
+biotype     574    CA      "N-Terminal ORN"                  236
+biotype     575    C       "N-Terminal ORN"                  177
+biotype     576    HN      "N-Terminal ORN"                  233
+biotype     577    O       "N-Terminal ORN"                  178
+biotype     578    HA      "N-Terminal ORN"                   85
+biotype     579    N       "N-Terminal AIB"                  230
+biotype     580    CA      "N-Terminal AIB"                  237
+biotype     581    C       "N-Terminal AIB"                  177
+biotype     582    HN      "N-Terminal AIB"                  233
+biotype     583    O       "N-Terminal AIB"                  178
+biotype     584    N       "C-Terminal GLY"                  180
+biotype     585    CA      "C-Terminal GLY"                  226
+biotype     586    C       "C-Terminal GLY"                  213
+biotype     587    HN      "C-Terminal GLY"                  183
+biotype     588    OXT     "C-Terminal GLY"                  214
+biotype     589    HA      "C-Terminal GLY"                   85
+biotype     590    N       "C-Terminal ALA"                  180
+biotype     591    CA      "C-Terminal ALA"                  225
+biotype     592    C       "C-Terminal ALA"                  213
+biotype     593    HN      "C-Terminal ALA"                  183
+biotype     594    OXT     "C-Terminal ALA"                  214
+biotype     595    HA      "C-Terminal ALA"                   85
+biotype     596    N       "C-Terminal VAL"                  180
+biotype     597    CA      "C-Terminal VAL"                  225
+biotype     598    C       "C-Terminal VAL"                  213
+biotype     599    HN      "C-Terminal VAL"                  183
+biotype     600    OXT     "C-Terminal VAL"                  214
+biotype     601    HA      "C-Terminal VAL"                   85
+biotype     602    N       "C-Terminal LEU"                  180
+biotype     603    CA      "C-Terminal LEU"                  225
+biotype     604    C       "C-Terminal LEU"                  213
+biotype     605    HN      "C-Terminal LEU"                  183
+biotype     606    OXT     "C-Terminal LEU"                  214
+biotype     607    HA      "C-Terminal LEU"                   85
+biotype     608    N       "C-Terminal ILE"                  180
+biotype     609    CA      "C-Terminal ILE"                  225
+biotype     610    C       "C-Terminal ILE"                  213
+biotype     611    HN      "C-Terminal ILE"                  183
+biotype     612    OXT     "C-Terminal ILE"                  214
+biotype     613    HA      "C-Terminal ILE"                   85
+biotype     614    N       "C-Terminal SER"                  180
+biotype     615    CA      "C-Terminal SER"                  225
+biotype     616    C       "C-Terminal SER"                  213
+biotype     617    HN      "C-Terminal SER"                  183
+biotype     618    OXT     "C-Terminal SER"                  214
+biotype     619    HA      "C-Terminal SER"                   85
+biotype     620    N       "C-Terminal THR"                  180
+biotype     621    CA      "C-Terminal THR"                  225
+biotype     622    C       "C-Terminal THR"                  213
+biotype     623    HN      "C-Terminal THR"                  183
+biotype     624    OXT     "C-Terminal THR"                  214
+biotype     625    HA      "C-Terminal THR"                   85
+biotype     626    N       "C-Terminal CYS (SH)"             180
+biotype     627    CA      "C-Terminal CYS (SH)"             225
+biotype     628    C       "C-Terminal CYS (SH)"             213
+biotype     629    HN      "C-Terminal CYS (SH)"             183
+biotype     630    OXT     "C-Terminal CYS (SH)"             214
+biotype     631    HA      "C-Terminal CYS (SH)"              85
+biotype     632    N       "C-Terminal CYX (SS)"             180
+biotype     633    CA      "C-Terminal CYX (SS)"             225
+biotype     634    C       "C-Terminal CYX (SS)"             213
+biotype     635    HN      "C-Terminal CYX (SS)"             183
+biotype     636    OXT     "C-Terminal CYX (SS)"             214
+biotype     637    HA      "C-Terminal CYX (SS)"              85
+biotype     638    N       "C-Terminal CYD (S-)"              -1
+biotype     639    CA      "C-Terminal CYD (S-)"              -1
+biotype     640    C       "C-Terminal CYD (S-)"              -1
+biotype     641    HN      "C-Terminal CYD (S-)"              -1
+biotype     642    OXT     "C-Terminal CYD (S-)"              -1
+biotype     643    HA      "C-Terminal CYD (S-)"              -1
+biotype     644    N       "C-Terminal PRO"                  181
+biotype     645    CA      "C-Terminal PRO"                  228
+biotype     646    C       "C-Terminal PRO"                  213
+biotype     647    OXT     "C-Terminal PRO"                  214
+biotype     648    HA      "C-Terminal PRO"                   85
+biotype     649    N       "C-Terminal PHE"                  180
+biotype     650    CA      "C-Terminal PHE"                  225
+biotype     651    C       "C-Terminal PHE"                  213
+biotype     652    HN      "C-Terminal PHE"                  183
+biotype     653    OXT     "C-Terminal PHE"                  214
+biotype     654    HA      "C-Terminal PHE"                   85
+biotype     655    N       "C-Terminal TYR"                  180
+biotype     656    CA      "C-Terminal TYR"                  225
+biotype     657    C       "C-Terminal TYR"                  213
+biotype     658    HN      "C-Terminal TYR"                  183
+biotype     659    OXT     "C-Terminal TYR"                  214
+biotype     660    HA      "C-Terminal TYR"                   85
+biotype     661    N       "C-Terminal TYD (O-)"              -1
+biotype     662    CA      "C-Terminal TYD (O-)"              -1
+biotype     663    C       "C-Terminal TYD (O-)"              -1
+biotype     664    HN      "C-Terminal TYD (O-)"              -1
+biotype     665    OXT     "C-Terminal TYD (O-)"              -1
+biotype     666    HA      "C-Terminal TYD (O-)"              -1
+biotype     667    N       "C-Terminal TRP"                  180
+biotype     668    CA      "C-Terminal TRP"                  225
+biotype     669    C       "C-Terminal TRP"                  213
+biotype     670    HN      "C-Terminal TRP"                  183
+biotype     671    OXT     "C-Terminal TRP"                  214
+biotype     672    HA      "C-Terminal TRP"                   85
+biotype     673    N       "C-Terminal HIS (+)"              180
+biotype     674    CA      "C-Terminal HIS (+)"              225
+biotype     675    C       "C-Terminal HIS (+)"              213
+biotype     676    HN      "C-Terminal HIS (+)"              183
+biotype     677    OXT     "C-Terminal HIS (+)"              214
+biotype     678    HA      "C-Terminal HIS (+)"               85
+biotype     679    N       "C-Terminal HIS (HD)"             180
+biotype     680    CA      "C-Terminal HIS (HD)"             225
+biotype     681    C       "C-Terminal HIS (HD)"             213
+biotype     682    HN      "C-Terminal HIS (HD)"             183
+biotype     683    OXT     "C-Terminal HIS (HD)"             214
+biotype     684    HA      "C-Terminal HIS (HD)"              85
+biotype     685    N       "C-Terminal HIS (HE)"             180
+biotype     686    CA      "C-Terminal HIS (HE)"             225
+biotype     687    C       "C-Terminal HIS (HE)"             213
+biotype     688    HN      "C-Terminal HIS (HE)"             183
+biotype     689    OXT     "C-Terminal HIS (HE)"             214
+biotype     690    HA      "C-Terminal HIS (HE)"              85
+biotype     691    N       "C-Terminal ASP"                  180
+biotype     692    CA      "C-Terminal ASP"                  225
+biotype     693    C       "C-Terminal ASP"                  213
+biotype     694    HN      "C-Terminal ASP"                  183
+biotype     695    OXT     "C-Terminal ASP"                  214
+biotype     696    HA      "C-Terminal ASP"                   85
+biotype     697    N       "C-Terminal ASH (COOH)"            -1
+biotype     698    CA      "C-Terminal ASH (COOH)"            -1
+biotype     699    C       "C-Terminal ASH (COOH)"            -1
+biotype     700    HN      "C-Terminal ASH (COOH)"            -1
+biotype     701    OXT     "C-Terminal ASH (COOH)"            -1
+biotype     702    HA      "C-Terminal ASH (COOH)"            -1
+biotype     703    N       "C-Terminal ASN"                  180
+biotype     704    CA      "C-Terminal ASN"                  225
+biotype     705    C       "C-Terminal ASN"                  213
+biotype     706    HN      "C-Terminal ASN"                  183
+biotype     707    OXT     "C-Terminal ASN"                  214
+biotype     708    HA      "C-Terminal ASN"                   85
+biotype     709    N       "C-Terminal GLU"                  180
+biotype     710    CA      "C-Terminal GLU"                  225
+biotype     711    C       "C-Terminal GLU"                  213
+biotype     712    HN      "C-Terminal GLU"                  183
+biotype     713    OXT     "C-Terminal GLU"                  214
+biotype     714    HA      "C-Terminal GLU"                   85
+biotype     715    N       "C-Terminal GLH (COOH)"            -1
+biotype     716    CA      "C-Terminal GLH (COOH)"            -1
+biotype     717    C       "C-Terminal GLH (COOH)"            -1
+biotype     718    HN      "C-Terminal GLH (COOH)"            -1
+biotype     719    OXT     "C-Terminal GLH (COOH)"            -1
+biotype     720    HA      "C-Terminal GLH (COOH)"            -1
+biotype     721    N       "C-Terminal GLN"                  180
+biotype     722    CA      "C-Terminal GLN"                  225
+biotype     723    C       "C-Terminal GLN"                  213
+biotype     724    HN      "C-Terminal GLN"                  183
+biotype     725    OXT     "C-Terminal GLN"                  214
+biotype     726    HA      "C-Terminal GLN"                   85
+biotype     727    N       "C-Terminal MET"                  180
+biotype     728    CA      "C-Terminal MET"                  225
+biotype     729    C       "C-Terminal MET"                  213
+biotype     730    HN      "C-Terminal MET"                  183
+biotype     731    OXT     "C-Terminal MET"                  214
+biotype     732    HA      "C-Terminal MET"                   85
+biotype     733    N       "C-Terminal LYS"                  180
+biotype     734    CA      "C-Terminal LYS"                  225
+biotype     735    C       "C-Terminal LYS"                  213
+biotype     736    HN      "C-Terminal LYS"                  183
+biotype     737    OXT     "C-Terminal LYS"                  214
+biotype     738    HA      "C-Terminal LYS"                   85
+biotype     739    N       "C-Terminal LYD (NH2)"             -1
+biotype     740    CA      "C-Terminal LYD (NH2)"             -1
+biotype     741    C       "C-Terminal LYD (NH2)"             -1
+biotype     742    HN      "C-Terminal LYD (NH2)"             -1
+biotype     743    OXT     "C-Terminal LYD (NH2)"             -1
+biotype     744    HA      "C-Terminal LYD (NH2)"             -1
+biotype     745    N       "C-Terminal ARG"                  180
+biotype     746    CA      "C-Terminal ARG"                  225
+biotype     747    C       "C-Terminal ARG"                  213
+biotype     748    HN      "C-Terminal ARG"                  183
+biotype     749    OXT     "C-Terminal ARG"                  214
+biotype     750    HA      "C-Terminal ARG"                   85
+biotype     751    N       "C-Terminal ORN"                  180
+biotype     752    CA      "C-Terminal ORN"                  225
+biotype     753    C       "C-Terminal ORN"                  213
+biotype     754    HN      "C-Terminal ORN"                  183
+biotype     755    OXT     "C-Terminal ORN"                  214
+biotype     756    HA      "C-Terminal ORN"                   85
+biotype     757    N       "C-Terminal AIB"                  180
+biotype     758    CA      "C-Terminal AIB"                  227
+biotype     759    C       "C-Terminal AIB"                  213
+biotype     760    HN      "C-Terminal AIB"                  183
+biotype     761    OXT     "C-Terminal AIB"                  214
+biotype     762    N       "Deprotonated N-Terminus"          -1
+biotype     763    H       "Deprotonated N-Terminus"          -1
+biotype     764    C       "Formyl N-Terminus"               177
+biotype     765    H       "Formyl N-Terminus"               221
+biotype     766    O       "Formyl N-Terminus"               178
+biotype     767    CH3     "Acetyl N-Terminus"                80
+biotype     768    H       "Acetyl N-Terminus"                85
+biotype     769    C       "Acetyl N-Terminus"               177
+biotype     770    O       "Acetyl N-Terminus"               178
+biotype     771    C       "Protonated C-Terminus"            -1
+biotype     772    O       "Protonated C-Terminus"            -1
+biotype     773    OH      "Protonated C-Terminus"            -1
+biotype     774    HO      "Protonated C-Terminus"            -1
+biotype     775    N       "Amide C-Terminus"                179
+biotype     776    HN      "Amide C-Terminus"                182
+biotype     777    N       "N-MeAmide C-Terminus"            180
+biotype     778    HN      "N-MeAmide C-Terminus"            183
+biotype     779    CH3     "N-MeAmide C-Terminus"            184
+biotype     780    H       "N-MeAmide C-Terminus"             85
+biotype    2001    O       "Water"                            63
+biotype    2002    H       "Water"                            64
+biotype    2003    NA      "Sodium Ion"                       -1
+biotype    2004    K       "Potassium Ion"                    -1
+biotype    2005    MG      "Magnesium Ion"                    -1
+biotype    2006    CA      "Calcium Ion"                      -1
+biotype    2007    CL      "Chloride Ion"                     -1
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/spc.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/spc.lt
new file mode 100644
index 0000000000..e7f3d6d843
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/spc.lt
@@ -0,0 +1,86 @@
+# file "spce.lt" 
+#
+#    H1     H2
+#      \   /
+#        O
+
+
+import "oplsaa.lt"
+
+SPC inherits OPLSAA {
+
+  # Atom types from "oplsaa_lt_generator/oplsaa_subset.prm"
+  # @atom:76  <-->  OW  "SPC Water O"
+  # @atom:77  <-->  HW  "SPC Water H"
+
+  write("Data Atoms") {
+    $atom:O  $mol:. @atom:76 -0.8200 0.0000000 0.0000 0.000000
+    $atom:H1 $mol:. @atom:77 0.4100 0.8164904 0.0000 0.577359
+    $atom:H2 $mol:. @atom:77 0.4100 -0.8164904 0.0000 0.577359
+  }
+
+  write("Data Bond List") {
+    $bond:OH1 $atom:O $atom:H1
+    $bond:OH2 $atom:O $atom:H2
+  }
+
+} # end of definition of "SPC" water molecule type
+
+
+
+
+
+
+
+
+
+
+
+###################### old version (SPCE) ######################
+#
+#SPCE {
+#
+#  write("Data Atoms") {
+#    $atom:O  $mol:. @atom:O -0.8476 0.0000000 0.0000 0.000000
+#    $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.0000 0.577359
+#    $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.0000 0.577359
+#  }
+#
+#  write_once("Data Masses") {
+#    @atom:O 15.9994
+#    @atom:H 1.008
+#  }
+#
+#  write("Data Bonds") {
+#    $bond:OH1 @bond:OH $atom:O $atom:H1
+#    $bond:OH2 @bond:OH $atom:O $atom:H2
+#  }
+#
+#  write("Data Angles") {
+#    $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
+#  }
+#
+#  write_once("In Settings") {
+#    bond_coeff   @bond:OH     harmonic               1000.0  1.0 
+#    angle_coeff  @angle:HOH   harmonic               1000.0  109.47
+#    pair_coeff   @atom:O @atom:O  lj/cut/coul/long   0.1553  3.166 
+#    pair_coeff   @atom:H @atom:H  lj/cut/coul/long   0.0     2.058
+#    group spce type  @atom:O  @atom:H
+#    fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH
+#    # (Remember to "unfix" fShakeSPCE during minimization.)
+#  }
+#
+#  write_once("In Init") {
+#    # -- Default styles (for solo "SPCE" water) --
+#    units        real
+#    atom_style   full
+#    # (Hybrid force fields were not necessary but are used for portability.)
+#    pair_style   hybrid lj/cut/coul/long 10.0
+#    bond_style   hybrid harmonic
+#    angle_style  hybrid harmonic
+#    kspace_style pppm 0.0001
+#    pair_modify  shift yes
+#  }
+#
+#} SPCE
+###################################################################
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/system.lt
new file mode 100644
index 0000000000..5dd56c116f
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/system.lt
@@ -0,0 +1,16 @@
+import "spc.lt"     # <- defines the "SPC" (water) molecule type (uses OPLSAA)
+
+# Periodic boundary conditions:
+write_once("Data Boundary") {
+   0.0  41.40  xlo xhi
+   0.0  41.40  ylo yhi
+   0.0  41.40  zlo zhi
+}
+
+# The next command generates a (rather dense) cubic lattice with
+# spacing 3.45 Angstroms. (The pressure must be equilibrated later.)
+
+waters = new SPC [12].move(0.00, 0.00, 3.45) 
+                 [12].move(0.00, 3.45, 0.00) 
+                 [12].move(3.45, 0.00, 0.00)
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.npt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.npt
new file mode 100644
index 0000000000..642880af2d
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.npt
@@ -0,0 +1,52 @@
+# PREREQUISITES:
+#
+#     You must use moltemplate.sh to create 3 files:
+#        system.data  system.in.init  system.in.settings
+#     (Follow the instructions in README_setup.sh, 
+#      or run the file as a script using ./README_setup.sh)
+#
+# ------------------------------- Initialization Section --------------------
+
+include         "system.in.init"
+
+# ------------------------------- Atom Definition Section -------------------
+
+read_data       "system.data"
+
+# ------------------------------- Settings Section --------------------------
+
+include         "system.in.settings"
+include         "system.in.charges"
+
+
+# ------------------------------- Run Section -------------------------------
+
+
+# -- minimization protocol --
+
+# Note: The minimization step is not necessary in this example.  However
+#       in general, it's always a good idea to minimize the system beforehand.
+#       (The "fShakeSPCE" fix was defined in system.in.settings. 
+#        It is incompatible with "minimize", so we disable it first.)
+#unfix         fShakeSPCE
+thermo        50
+minimize 1.0e-4 1.0e-6 100000 400000
+
+# Now read "system.in.settings" in order to enable fShakeSPCE again:
+#include       system.in.settings
+
+# Optional: write the coordinates after minimization
+write_data   system_after_min.data
+
+
+# -- simulation protocol --
+
+
+timestep        1.0
+dump            1 all custom 2500 traj_npt.lammpstrj id mol type x y z ix iy iz
+fix             fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
+thermo          100
+
+run             2000000
+
+write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.nvt
new file mode 100644
index 0000000000..9652779bb0
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.nvt
@@ -0,0 +1,42 @@
+# PREREQUISITES:
+#
+#   1) You must use moltemplate.sh to create 3 files:
+#        system.data  system.in.init  system.in.settings
+#      (Follow the instructions in README_setup.sh, 
+#       or run the file as a script using ./README_setup.sh)
+#   2) You must equilibrate the system beforehand using "run.in.npt".
+#      This will create the file "system_after_npt.data" which this file reads.
+#      (Note: I have not verified that this equilibration protocol works well.)
+
+# ------------------------------- Initialization Section --------------------
+
+include         "system.in.init"
+
+# ------------------------------- Atom Definition Section -------------------
+
+# Read the coordinates generated by an earlier NPT simulation
+
+read_data       "system_after_npt.data"
+
+# (The "write_restart" and "read_restart" commands were buggy in 2012, 
+#  but they should work also.  I prefer "write_data" and "read_data".)
+
+# ------------------------------- Settings Section --------------------------
+
+include         "system.in.settings"
+include         "system.in.charges"
+
+# ------------------------------- Run Section -------------------------------
+
+# -- simulation protocol --
+
+
+timestep        1.0
+dump            1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz
+fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
+thermo          500
+#thermo_modify  flush yes
+
+run		50000
+
+write_data   system_after_nvt.data
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/README.TXT
new file mode 100644
index 0000000000..355fe42831
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/README.TXT
@@ -0,0 +1,54 @@
+NOTE: This example requires the "Al99.eam.alloy" file.
+      (It was not included in this directory because if its large size.)
+      As of 2012-11, I was able to obtain it here:
+      http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy
+      Copy it to the directory containing this README file.
+------------------------------------------------------------------------
+This example shows an alternative way to setup the
+aluminum crystal loading simulation described here:
+http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression
+by Mark Tschopp and Nathan R. Rhodes
+For additional backgroumd information, please consult that web page.
+
+In this example, I use moltemplate to build a "DATA" file for this system.
+(I can't think of a compelling reason to do this for simple simulations like
+this. But this approach might be useful if you want to artificially create 
+unusual structures out of aluminum crystals, or mix them with other molecules.
+I created this example in response to a user request.)
+
+
+  --- To build the system ---
+
+Carry out the instructions in README_setup.sh,
+to generate the LAMMPS DATA file and input scripts you need:
+system.data, system.in.init, system.in.settings.
+(The run.in script contains references to these files.)
+
+
+  --- To run LAMMPS, try a command like: ---
+
+lmp_linux -i run.in
+
+    or (if you have mpi installed)
+
+mpirun -np 4 lmp_linux -i run.in
+
+This will create an ordinary LAMMPS dump file you can visualize with VMD
+traj.lammpstrj    (See README_visualize.txt)
+
+It will also create a number of other files, such as:
+dump.comp_0.cfg
+dump.comp_500.cfg
+dump.comp_20000.cfg
+Al_comp_100.def1.txt
+
+The dump.comp_*.cfg files can be visualized using 
+AtomEye if you have AtomEye and ImageJ installed.
+The procedure for doing this is explained in the original tutorial at:
+http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression
+
+The "Al_comp_100.def1.txt" file is a four-column text file containing:
+column 1:     v_strain = (lx - v_L0)/v_L0
+column 2:     -pxx/10000  (diagonal components of the stress tensor)
+column 3:     -pyy/10000
+column 4:     -pzz/10000
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/README_setup.sh
new file mode 100755
index 0000000000..22eb8c4357
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/README_setup.sh
@@ -0,0 +1,29 @@
+# Use these commands to generate the LAMMPS input script and data file
+# (and other auxilliary files):
+
+
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+  # run moltemplate
+
+  moltemplate.sh -atomstyle full system.lt
+
+  # This will generate various files with names ending in *.in* and *.data. 
+  # These files are the input files directly read by LAMMPS.  Move them to 
+  # the parent directory (or wherever you plan to run the simulation).
+
+  mv -f system.in* system.data ../
+
+  # We will also need the "Al99.eam.alloy" file:
+  #cp -f Al99.eam.alloy ../
+  # This file was (can be) downloaded from:
+  # http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy
+
+
+  # Optional:
+  # The "./output_ttree/" directory is full of temporary files generated by 
+  # moltemplate.  They can be useful for debugging, but are usually thrown away.
+  rm -rf output_ttree/
+
+cd ../
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/README_visualize.txt
new file mode 100644
index 0000000000..019afc1444
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/README_visualize.txt
@@ -0,0 +1,87 @@
+
+ ------- To view a lammps trajectory in VMD --------
+
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.  
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu  Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+   topo readlammpsdata system.data full
+   animate write psf system.psf
+
+2) 
+
+Later, to Load a trajectory in VMD:
+
+  Start VMD
+  Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+  (Don't close the window yet.)
+ -Browse to select the trajectory file.
+  If necessary, for "file type" select: "LAMMPS Trajectory"
+  Load it.
+
+   ----  A note on trajectory format: -----
+If the trajectory is a DUMP file, then make sure the it contains the
+information you need for pbctools (see below.  I've been using this 
+command in my LAMMPS scripts to create the trajectories:
+
+  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
+
+It's a good idea to use an atom_style which supports molecule-ID numbers 
+so that you can assign a molecule-ID number to each atom.  (I think this 
+is needed to wrap atom coordinates without breaking molecules in half.)
+
+Of course, you don't have to save your trajectories in DUMP format, 
+(other formats like DCD work fine)  I just mention dump files 
+because these are the files I'm familiar with.
+
+3) -----  Wrap the coordinates to the unit cell
+          (without cutting the molecules in half)
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu  Extensions->Tk Console
+d) Try entering these commands:
+
+    pbc wrap -compound res -all
+    pbc box
+
+    ----- Optional ----
+    Sometimes the solvent or membrane obscures the view of the solute.
+    It can help to shift the location of the periodic boundary box 
+    To shift the box in the y direction (for example) do this:
+
+    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
+    pbc box -shiftcenterrel {0.0 0.15 0.0}
+
+    Distances are measured in units of box-length fractions, not Angstroms.
+
+    Alternately if you have a solute whose atoms are all of type 1, 
+    then you can also try this to center the box around it:
+
+    pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+4) 
+    You should check if your periodic boundary conditions are too small.
+    To do that:
+       select Graphics->Representations menu option
+       click on the "Periodic" tab, and 
+       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
+
+5) Optional: If you like, change the atom types in the PSF file so 
+   that VMD recognizes the atom types, use something like:
+
+sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
+sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
+sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
+
+(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/images/AlCell_LR.jpg b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/images/AlCell_LR.jpg
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diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/moltemplate_files/README.sh b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/moltemplate_files/README.sh
new file mode 100755
index 0000000000..64f350f641
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/moltemplate_files/README.sh
@@ -0,0 +1,22 @@
+# This example shows an alternative way to setup the
+# aluminum crystal loading simulation described here:
+# http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression
+# by Mark Tschopp and Nathan R. Rhodes
+# For additional backgroumd information, please consult that web page.
+#
+# In this example, I use moltemplate to build a "DATA" file for this system.
+# (I can't think of a compelling reason to do this for simple simulations like
+# this. But this approach might be useful if you want to artificially create 
+# unusual structures out of aluminum crystals, or mix them with other molecules.
+# I created this example in response to a user request.)
+#
+# Use these commands to generate the LAMMPS input script and data file:
+
+moltemplate.sh system.lt
+
+# This will generate system.data, system.in.init, system.in.settings.
+# In addition to will need to download "Al99.eam.alloy" file.
+# (It was not included in this directory because if its large size.)
+# As of 2012-11, I was able to obtain it here:
+# http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/moltemplate_files/al_cell.lt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/moltemplate_files/al_cell.lt
new file mode 100644
index 0000000000..3054a45e01
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/moltemplate_files/al_cell.lt
@@ -0,0 +1,64 @@
+# "AlCell" defines the 4-atom FCC unit cell 
+# of Aluminum (with a 4.05 angstrom spacing)
+
+AlCell {
+
+  # AtomID  MolID(IGNORE!) AtomType Charge   X    Y     Z
+
+  write("Data Atoms") {
+    $atom:AlC  $mol:...  @atom:Al    0.0   0.000 0.000 0.000
+    $atom:AlX  $mol:...  @atom:Al    0.0   0.000 2.025 2.025
+    $atom:AlY  $mol:...  @atom:Al    0.0   2.025 0.000 2.025
+    $atom:AlZ  $mol:...  @atom:Al    0.0   2.025 2.025 0.000
+  }
+
+  write_once("In Init") {
+    units        metal
+    atom_style   full      # <- Requires each atom has a MolID and Charge.
+                           #    This is not necessary.  (Why use "full"?
+                           #    The "full" atom style is useful if you want to
+                           #    mix the aluminum with other molecules later.
+                           #    Otherwise, just use "atom_style atomic", and
+                           #    and remove the 2nd and 4th columns above.)
+    pair_style	 eam/alloy
+  }
+
+  write_once("In Settings") {
+    pair_coeff   * * Al99.eam.alloy Al
+  }
+
+  write_once("Data Masses") {
+    @atom:Al 27.0
+  }
+
+}  # AlCell
+
+
+
+
+
+# Here is an alternate way to define AlCell 
+# using "scale(4.05)" to select the lattice spacing:
+#
+#FccCell {
+#  write("Data Atoms") {
+#    $atom:AlC $mol:... @atom:Al  0.0  0.0 0.0 0.0
+#    $atom:AlX $mol:... @atom:Al  0.0  0.0 0.5 0.5
+#    $atom:AlY $mol:... @atom:Al  0.0  0.5 0.0 0.5
+#    $atom:AyZ $mol:... @atom:Al  0.0  0.5 0.5 0.0
+#  }
+#  write_once("Data Masses") {
+#    @atom:Al 27.0
+#  }
+#  write_once("In Init") {
+#    units        metal
+#    atom_style   full
+#    pair_style	 eam/alloy
+#  }
+#  write_once("In Settings") {
+#    pair_coeff   * * Al99.eam.alloy Al
+#  }
+#} 
+#
+#AlCell = FccCell.scale(4.05)
+#
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/moltemplate_files/system.lt
new file mode 100644
index 0000000000..f813c6f662
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/moltemplate_files/system.lt
@@ -0,0 +1,35 @@
+
+import "al_cell.lt"  # <- this defines the unit cell for aluminum
+
+# Periodic boundary conditions:
+write_once("Data Boundary") {
+   0.0  40.50  xlo xhi
+   0.0  40.50  ylo yhi
+   0.0  40.50  zlo zhi
+}
+
+# The next command generates an array of 10x10x10 AlCell unit cells with
+# spacing 4.05 Angstroms.
+
+unitcells = new AlCell [10].move(0.00, 0.00, 4.05)
+                       [10].move(0.00, 4.05, 0.00)
+                       [10].move(4.05, 0.00, 0.00)
+
+
+
+
+
+
+
+
+
+
+
+
+################################################################
+# The next command is not necessary:
+#
+ create_var { $mol } # <-This forces all of the Al atoms in the crystal
+#                     #   to share the same molecule ID number.
+#                     #   Molecule ID numbers are not necessary.  Ignore this.
+#
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/run.in b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/run.in
new file mode 100644
index 0000000000..677cc60cab
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/run.in
@@ -0,0 +1,76 @@
+# ------------------------------- Initialization Section --------------------
+
+include         system.in.init
+
+# ------------------------------- Atom Definition Section -------------------
+
+read_data       system.data
+
+# ------------------------------- Settings Section --------------------------
+
+include         system.in.settings
+
+# ------------------------------- Run Section -------------------------------
+#
+# The run-settings below were stolen from:
+# 
+# http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression
+
+
+compute csym all centro/atom fcc
+compute peratom all pe/atom 
+
+# EQUILIBRATION
+reset_timestep	0
+timestep 0.001
+velocity all create 300 12345 mom yes rot no
+fix 1 all npt temp 300 300 1 iso 0 0 1 drag 1 
+
+# Set thermo output
+thermo 1000
+thermo_style custom step lx ly lz press pxx pyy pzz pe temp
+
+# Run for at least 10 picosecond (assuming 1 fs timestep)
+run 20000
+unfix 1
+
+# Store final cell length for strain calculations
+variable tmp equal "lx"
+variable L0 equal ${tmp}
+print "Initial Length, L0: ${L0}"
+
+######################################
+# DEFORMATION
+reset_timestep	0
+
+fix             1 all npt temp 300 300 1 y 0 0 1 z 0 0 1 drag 1
+variable srate equal 1.0e10
+variable srate1 equal "-v_srate / 1.0e12"
+fix             2 all deform 1 x erate ${srate1} units box remap x
+
+# Output strain and stress info to file
+# for units metal, pressure is in [bars] = 100 [kPa] = 1/10000 [GPa]
+# p2, p3, p4 are in GPa
+variable strain equal "(lx - v_L0)/v_L0"
+variable p1 equal "v_strain"
+variable p2 equal "-pxx/10000"
+variable p3 equal "-pyy/10000"
+variable p4 equal "-pzz/10000"
+fix def1 all print 100 "${p1} ${p2} ${p3} ${p4}" file Al_comp_100.def1.txt screen no
+
+# Use cfg for AtomEye
+dump 		dAtomEye all cfg 250 dump.comp_*.cfg id type xs ys zs c_csym c_peratom fx fy fz
+dump_modify     dAtomEye element Al
+
+# For users without AtomEye (like me), I decided to create a regular dump file:
+dump            dCoords all custom 250 traj.lammpstrj id type x y z ix iy iz
+
+# Display thermo
+thermo 	1000
+thermo_style	custom step v_strain temp v_p2 v_p3 v_p4 ke pe press
+
+run             20000
+
+######################################
+# SIMULATION DONE
+print "All done"
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/README_run.sh b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/README_run.sh
new file mode 100755
index 0000000000..56b784d5ab
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/README_run.sh
@@ -0,0 +1,33 @@
+# --- Running LAMMPS ---
+#  -- Prerequisites: --
+# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
+# input scripts which link to the input scripts and data files
+# you hopefully have created earlier with moltemplate.sh:
+#   system.in.init, system.in.settings, system.data
+# If not, carry out the instructions in "README_setup.sh".
+#
+#  -- Instructions: --
+# If "lmp_linux" is the name of the command you use to invoke lammps,
+# then you would run lammps on these files this way:
+
+
+lmp_linux -i run.in.npt  # minimization and simulation at constant pressure
+
+# to be followed by
+
+lmp_linux -i run.in.nvt  # simulation at constant volume
+
+#(Note: The constant volume simulation lacks pressure equilibration. These are
+#       completely separate simulations. The results of the constant pressure
+#       simulation are ignored when beginning the simulation at constant volume.
+#       This can be fixed.  Read "run.in.nvt" for equilibration instructions.)
+
+
+
+
+
+# If you have compiled the MPI version of lammps, you can run lammps in parallel
+#mpirun -np 4 lmp_linux -i run.in.npt
+# or
+#mpirun -np 4 lmp_linux -i run.in.nvt
+# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/README_setup.sh
new file mode 100755
index 0000000000..3a08212692
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/README_setup.sh
@@ -0,0 +1,23 @@
+# Use these commands to generate the LAMMPS input script and data file
+# (and other auxilliary files):
+
+
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+  # run moltemplate
+
+  moltemplate.sh -atomstyle full system.lt
+
+  # This will generate various files with names ending in *.in* and *.data. 
+  # These files are the input files directly read by LAMMPS.  Move them to 
+  # the parent directory (or wherever you plan to run the simulation).
+
+  mv -f system.in* system.data ../
+
+  # Optional:
+  # The "./output_ttree/" directory is full of temporary files generated by 
+  # moltemplate.  They can be useful for debugging, but are usually thrown away.
+  rm -rf output_ttree/
+
+cd ../
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/README_visualize.txt
new file mode 100644
index 0000000000..73358e55dc
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/README_visualize.txt
@@ -0,0 +1,87 @@
+
+ ------- To view a lammps trajectory in VMD --------
+
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.  
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu  Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+   topo readlammpsdata system.data full
+   animate write psf system.psf
+
+2) 
+
+Later, to Load a trajectory in VMD:
+
+  Start VMD
+  Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+  (Don't close the window yet.)
+ -Browse to select the trajectory file.
+  If necessary, for "file type" select: "LAMMPS Trajectory"
+  Load it.
+
+   ----  A note on trajectory format: -----
+If the trajectory is a DUMP file, then make sure the it contains the
+information you need for pbctools (see below.  I've been using this 
+command in my LAMMPS scripts to create the trajectories:
+
+  dump 1 all custom 500 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
+
+It's a good idea to use an atom_style which supports molecule-ID numbers 
+so that you can assign a molecule-ID number to each atom.  (I think this 
+is needed to wrap atom coordinates without breaking molecules in half.)
+
+Of course, you don't have to save your trajectories in DUMP format, 
+(other formats like DCD work fine)  I just mention dump files 
+because these are the files I'm familiar with.
+
+3) -----  Wrap the coordinates to the unit cell
+          (without cutting the molecules in half)
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu  Extensions->Tk Console
+d) Try entering these commands:
+
+    pbc wrap -compound res -all
+    pbc box
+
+    ----- Optional ----
+    Sometimes the solvent or membrane obscures the view of the solute.
+    It can help to shift the location of the periodic boundary box 
+    To shift the box in the y direction (for example) do this:
+
+    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
+    pbc box -shiftcenterrel {0.0 0.15 0.0}
+
+    Distances are measured in units of box-length fractions, not Angstroms.
+
+    Alternately if you have a solute whose atoms are all of type 1, 
+    then you can also try this to center the box around it:
+
+    pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+4) 
+    You should check if your periodic boundary conditions are too small.
+    To do that:
+       select Graphics->Representations menu option
+       click on the "Periodic" tab, and 
+       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
+
+5) Optional: If you like, change the atom types in the PSF file so 
+   that VMD recognizes the atom types, use something like:
+
+sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
+sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
+sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
+
+(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/images/ice_rect8_crystal_3x2x2_LR.jpg b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/images/ice_rect8_crystal_3x2x2_LR.jpg
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HcmV?d00001

diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/moltemplate_files/spce.lt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/moltemplate_files/spce.lt
new file mode 100644
index 0000000000..2b550b6309
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/moltemplate_files/spce.lt
@@ -0,0 +1,52 @@
+# file "spce.lt" 
+#
+#    H1     H2
+#      \   /
+#        O
+
+SPCE {
+
+  write_once("In Init") {
+    # -- Default styles (for solo "SPCE" water) --
+    units        real
+    atom_style   full
+    # (Hybrid force fields were not necessary but are used for portability.)
+    pair_style   hybrid lj/charmm/coul/long 9.0 10.0 10.0
+    bond_style   hybrid harmonic
+    angle_style  hybrid harmonic
+    kspace_style pppm 0.0001
+    pair_modify  mix arithmetic
+  }
+
+  write("Data Atoms") {
+    $atom:O  $mol:. @atom:O -0.8476  0.0000000 0.00000 0.000000
+    $atom:H1 $mol:. @atom:H  0.4238  0.8164904 0.00000  0.5773590
+    $atom:H2 $mol:. @atom:H  0.4238  -0.8164904 0.00000 0.5773590
+  }
+
+  write_once("Data Masses") {
+    @atom:O 15.9994
+    @atom:H 1.008
+  }
+
+  write("Data Bonds") {
+    $bond:OH1 @bond:OH $atom:O $atom:H1
+    $bond:OH2 @bond:OH $atom:O $atom:H2
+  }
+
+  write("Data Angles") {
+    $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
+  }
+
+  write_once("In Settings") {
+    bond_coeff   @bond:OH     harmonic                 1000.0  1.0 
+    angle_coeff  @angle:HOH   harmonic                 1000.0  109.47
+    pair_coeff   @atom:O @atom:O  lj/charmm/coul/long  0.1553  3.166 
+    pair_coeff   @atom:H @atom:H  lj/charmm/coul/long  0.0     2.058
+    group spce type  @atom:O  @atom:H
+    fix fSHAKE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH
+    # (Remember to "unfix" fSHAKE during minimization.)
+  }
+
+} # end of definition of "SPCE" water molecule type
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/moltemplate_files/spce_ice_rect16.lt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/moltemplate_files/spce_ice_rect16.lt
new file mode 100644
index 0000000000..fb431cedee
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/moltemplate_files/spce_ice_rect16.lt
@@ -0,0 +1,81 @@
+# This ice (1h) unit cell is rectangular and contains 16 water molecules.
+# (Coordinates and cell dimensions converted were from a PDB file.)
+# The dimensions of the unit cell (in Angstroms) are:    9.043  7.832  7.361
+
+
+import "spce.lt"    # <-- define the "SPCE" molecule
+
+SpceIceRect16 {
+
+  # Create a 3-dimensional array of 16 water molecules
+
+  wat = new SPCE[4][2][2]
+
+  # Array indices will be correlated with position [xindex][yindex][zindex]
+
+  # You can overwrite coordinates of atoms after they were created this way:
+  # (Order is not important)
+  #          atom-ID         molecule-ID      atomType    charge  newX   newY   newZ
+
+  write("Data Atoms") {
+    $atom:wat[0][0][0]/O  $mol:wat[0][0][0] @atom:SPCE/O -0.8476   1.131 2.611 2.300
+    $atom:wat[0][0][0]/H1 $mol:wat[0][0][0] @atom:SPCE/H  0.4238   0.322 2.144 1.970
+    $atom:wat[0][0][0]/H2 $mol:wat[0][0][0] @atom:SPCE/H  0.4238   1.131 3.545 1.970
+    $atom:wat[1][0][0]/O  $mol:wat[1][0][0] @atom:SPCE/O -0.8476   3.391 1.305 1.381
+    $atom:wat[1][0][0]/H1 $mol:wat[1][0][0] @atom:SPCE/H  0.4238   2.582 1.772 1.711
+    $atom:wat[1][0][0]/H2 $mol:wat[1][0][0] @atom:SPCE/H  0.4238   3.391 0.371 1.711
+    $atom:wat[2][0][0]/O  $mol:wat[2][0][0] @atom:SPCE/O -0.8476   5.652 2.611 2.300
+    $atom:wat[2][0][0]/H1 $mol:wat[2][0][0] @atom:SPCE/H  0.4238   4.843 2.144 1.970
+    $atom:wat[2][0][0]/H2 $mol:wat[2][0][0] @atom:SPCE/H  0.4238   5.652 2.611 3.291
+    $atom:wat[3][0][0]/O  $mol:wat[3][0][0] @atom:SPCE/O -0.8476   7.912 1.305 1.381
+    $atom:wat[3][0][0]/H1 $mol:wat[3][0][0] @atom:SPCE/H  0.4238   7.103 1.772 1.711
+    $atom:wat[3][0][0]/H2 $mol:wat[3][0][0] @atom:SPCE/H  0.4238   7.912 1.305 0.390
+    $atom:wat[0][1][0]/O  $mol:wat[0][1][0] @atom:SPCE/O -0.8476   1.131 5.221 1.381
+    $atom:wat[0][1][0]/H1 $mol:wat[0][1][0] @atom:SPCE/H  0.4238   1.940 5.688 1.711
+    $atom:wat[0][1][0]/H2 $mol:wat[0][1][0] @atom:SPCE/H  0.4238   1.131 5.221 0.390
+    $atom:wat[1][1][0]/O  $mol:wat[1][1][0] @atom:SPCE/O -0.8476   3.391 6.526 2.300
+    $atom:wat[1][1][0]/H1 $mol:wat[1][1][0] @atom:SPCE/H  0.4238   4.200 6.059 1.970
+    $atom:wat[1][1][0]/H2 $mol:wat[1][1][0] @atom:SPCE/H  0.4238   3.391 6.526 3.291
+    $atom:wat[2][1][0]/O  $mol:wat[2][1][0] @atom:SPCE/O -0.8476   5.652 5.221 1.381
+    $atom:wat[2][1][0]/H1 $mol:wat[2][1][0] @atom:SPCE/H  0.4238   6.461 5.688 1.711
+    $atom:wat[2][1][0]/H2 $mol:wat[2][1][0] @atom:SPCE/H  0.4238   5.652 4.287 1.711
+    $atom:wat[3][1][0]/O  $mol:wat[3][1][0] @atom:SPCE/O -0.8476   7.912 6.526 2.300
+    $atom:wat[3][1][0]/H1 $mol:wat[3][1][0] @atom:SPCE/H  0.4238   8.721 6.059 1.970
+    $atom:wat[3][1][0]/H2 $mol:wat[3][1][0] @atom:SPCE/H  0.4238   7.912 7.460 1.970
+    $atom:wat[0][0][1]/O  $mol:wat[0][0][1] @atom:SPCE/O -0.8476   1.131 2.611 5.061
+    $atom:wat[0][0][1]/H1 $mol:wat[0][0][1] @atom:SPCE/H  0.4238   1.940 2.144 5.391
+    $atom:wat[0][0][1]/H2 $mol:wat[0][0][1] @atom:SPCE/H  0.4238   1.131 2.611 4.070
+    $atom:wat[1][0][1]/O  $mol:wat[1][0][1] @atom:SPCE/O -0.8476   3.391 1.305 5.981
+    $atom:wat[1][0][1]/H1 $mol:wat[1][0][1] @atom:SPCE/H  0.4238   4.200 1.772 5.651
+    $atom:wat[1][0][1]/H2 $mol:wat[1][0][1] @atom:SPCE/H  0.4238   3.391 1.305 6.972
+    $atom:wat[2][0][1]/O  $mol:wat[2][0][1] @atom:SPCE/O -0.8476   5.652 2.611 5.061
+    $atom:wat[2][0][1]/H1 $mol:wat[2][0][1] @atom:SPCE/H  0.4238   6.461 2.144 5.391
+    $atom:wat[2][0][1]/H2 $mol:wat[2][0][1] @atom:SPCE/H  0.4238   5.652 3.545 5.391
+    $atom:wat[3][0][1]/O  $mol:wat[3][0][1] @atom:SPCE/O -0.8476   7.912 1.305 5.981
+    $atom:wat[3][0][1]/H1 $mol:wat[3][0][1] @atom:SPCE/H  0.4238   8.721 1.772 5.651
+    $atom:wat[3][0][1]/H2 $mol:wat[3][0][1] @atom:SPCE/H  0.4238   7.912 0.371 5.651
+    $atom:wat[0][1][1]/O  $mol:wat[0][1][1] @atom:SPCE/O -0.8476   1.131 5.221 5.981
+    $atom:wat[0][1][1]/H1 $mol:wat[0][1][1] @atom:SPCE/H  0.4238   0.322 5.688 5.651
+    $atom:wat[0][1][1]/H2 $mol:wat[0][1][1] @atom:SPCE/H  0.4238   1.131 4.287 5.651
+    $atom:wat[1][1][1]/O  $mol:wat[1][1][1] @atom:SPCE/O -0.8476   3.391 6.526 5.061
+    $atom:wat[1][1][1]/H1 $mol:wat[1][1][1] @atom:SPCE/H  0.4238   2.582 6.059 5.391
+    $atom:wat[1][1][1]/H2 $mol:wat[1][1][1] @atom:SPCE/H  0.4238   3.391 7.460 5.391
+    $atom:wat[2][1][1]/O  $mol:wat[2][1][1] @atom:SPCE/O -0.8476   5.652 5.221 5.981
+    $atom:wat[2][1][1]/H1 $mol:wat[2][1][1] @atom:SPCE/H  0.4238   4.843 5.688 5.651
+    $atom:wat[2][1][1]/H2 $mol:wat[2][1][1] @atom:SPCE/H  0.4238   5.652 5.221 6.972
+    $atom:wat[3][1][1]/O  $mol:wat[3][1][1] @atom:SPCE/O -0.8476   7.912 6.526 5.061
+    $atom:wat[3][1][1]/H1 $mol:wat[3][1][1] @atom:SPCE/H  0.4238   7.103 6.059 5.391
+    $atom:wat[3][1][1]/H2 $mol:wat[3][1][1] @atom:SPCE/H  0.4238   7.912 6.526 4.070
+  }
+} # SpceIceRect16
+
+#    Credit goes to Martin Chaplin.
+#    These coordinates were orignally downloaded from Martin Chaplin's      
+#    website: http://www.btinternet.com/~martin.chaplin/ice1h.html        
+#    ... and then they were stretched independently in the xy and z       
+#    directions in order to match the lattice parameters measured by      
+#    Rottger et al.,                                                      
+#   "Lattice constants and thermal expansion of H2O and D2O ice Ih"      
+#    between 10 and 265K", Acta Crystallogr. B, 50 (1994) 644-648         
+#    I am using the lattice constants measured at temperature 265K        
+#    (and pressure=100Torr).                                              
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/moltemplate_files/spce_ice_rect32.lt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/moltemplate_files/spce_ice_rect32.lt
new file mode 100644
index 0000000000..7ddcb0adfe
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/moltemplate_files/spce_ice_rect32.lt
@@ -0,0 +1,129 @@
+# This ice (1h) unit cell is rectangular and contains 32 water molecules.
+# (Coordinates and cell dimensions converted were from a PDB file.)
+# The dimensions of the unit cell (in Angstroms) are:   9.043  15.663  7.361
+
+
+import "spce.lt"    # <-- define the "SPCE" molecule
+
+SpceIceRect32 {
+
+  # Create a 3-dimensional array of 32 water molecules
+
+  wat = new SPCE[4][4][2]
+
+  # Array indices will be correlated with position [xindex][yindex][zindex]
+
+  # You can overwrite coordinates of atoms after they were created this way:
+  # (Order is not important)
+  #          atom-ID         molecule-ID      atomType    charge  newX   newY   newZ
+
+  write("Data Atoms") {
+    $atom:wat[0][0][0]/O  $mol:wat[0][0][0] @atom:SPCE/O -0.8476   1.131 2.611 2.300
+    $atom:wat[0][0][0]/H1 $mol:wat[0][0][0] @atom:SPCE/H  0.4238   0.322 2.144 1.970
+    $atom:wat[0][0][0]/H2 $mol:wat[0][0][0] @atom:SPCE/H  0.4238   1.131 2.611 3.291
+    $atom:wat[1][0][0]/O  $mol:wat[1][0][0] @atom:SPCE/O -0.8476   3.391 1.305 1.381
+    $atom:wat[1][0][0]/H1 $mol:wat[1][0][0] @atom:SPCE/H  0.4238   2.582 1.772 1.711
+    $atom:wat[1][0][0]/H2 $mol:wat[1][0][0] @atom:SPCE/H  0.4238   3.391 1.305 0.390
+    $atom:wat[2][0][0]/O  $mol:wat[2][0][0] @atom:SPCE/O -0.8476   5.652 2.611 2.300
+    $atom:wat[2][0][0]/H1 $mol:wat[2][0][0] @atom:SPCE/H  0.4238   4.843 2.144 1.970
+    $atom:wat[2][0][0]/H2 $mol:wat[2][0][0] @atom:SPCE/H  0.4238   5.652 3.545 1.970
+    $atom:wat[3][0][0]/O  $mol:wat[3][0][0] @atom:SPCE/O -0.8476   7.912 1.305 1.381
+    $atom:wat[3][0][0]/H1 $mol:wat[3][0][0] @atom:SPCE/H  0.4238   7.103 1.772 1.711
+    $atom:wat[3][0][0]/H2 $mol:wat[3][0][0] @atom:SPCE/H  0.4238   7.912 0.371 1.711
+    $atom:wat[0][1][0]/O  $mol:wat[0][1][0] @atom:SPCE/O -0.8476   1.131 5.221 1.381
+    $atom:wat[0][1][0]/H1 $mol:wat[0][1][0] @atom:SPCE/H  0.4238   1.940 5.688 1.711
+    $atom:wat[0][1][0]/H2 $mol:wat[0][1][0] @atom:SPCE/H  0.4238   1.131 4.287 1.711
+    $atom:wat[1][1][0]/O  $mol:wat[1][1][0] @atom:SPCE/O -0.8476   3.391 6.526 2.300
+    $atom:wat[1][1][0]/H1 $mol:wat[1][1][0] @atom:SPCE/H  0.4238   4.200 6.059 1.970
+    $atom:wat[1][1][0]/H2 $mol:wat[1][1][0] @atom:SPCE/H  0.4238   3.391 6.526 3.291
+    $atom:wat[2][1][0]/O  $mol:wat[2][1][0] @atom:SPCE/O -0.8476   5.652 5.221 1.381
+    $atom:wat[2][1][0]/H1 $mol:wat[2][1][0] @atom:SPCE/H  0.4238   6.461 5.688 1.711
+    $atom:wat[2][1][0]/H2 $mol:wat[2][1][0] @atom:SPCE/H  0.4238   5.652 5.221 0.390
+    $atom:wat[3][1][0]/O  $mol:wat[3][1][0] @atom:SPCE/O -0.8476   7.912 6.526 2.300
+    $atom:wat[3][1][0]/H1 $mol:wat[3][1][0] @atom:SPCE/H  0.4238   8.721 6.059 1.970
+    $atom:wat[3][1][0]/H2 $mol:wat[3][1][0] @atom:SPCE/H  0.4238   7.912 7.460 1.970
+    $atom:wat[0][2][0]/O  $mol:wat[0][2][0] @atom:SPCE/O -0.8476   1.131 10.443 2.300
+    $atom:wat[0][2][0]/H1 $mol:wat[0][2][0] @atom:SPCE/H  0.4238   0.322 9.976 1.970
+    $atom:wat[0][2][0]/H2 $mol:wat[0][2][0] @atom:SPCE/H  0.4238   1.131 11.377 1.970
+    $atom:wat[1][2][0]/O  $mol:wat[1][2][0] @atom:SPCE/O -0.8476   3.391 9.137 1.381
+    $atom:wat[1][2][0]/H1 $mol:wat[1][2][0] @atom:SPCE/H  0.4238   2.582 9.604 1.711
+    $atom:wat[1][2][0]/H2 $mol:wat[1][2][0] @atom:SPCE/H  0.4238   3.391 8.203 1.711
+    $atom:wat[2][2][0]/O  $mol:wat[2][2][0] @atom:SPCE/O -0.8476   5.652 10.443 2.300
+    $atom:wat[2][2][0]/H1 $mol:wat[2][2][0] @atom:SPCE/H  0.4238   4.843 9.976 1.970
+    $atom:wat[2][2][0]/H2 $mol:wat[2][2][0] @atom:SPCE/H  0.4238   5.652 10.443 3.291
+    $atom:wat[3][2][0]/O  $mol:wat[3][2][0] @atom:SPCE/O -0.8476   7.912 9.137 1.381
+    $atom:wat[3][2][0]/H1 $mol:wat[3][2][0] @atom:SPCE/H  0.4238   7.103 9.604 1.711
+    $atom:wat[3][2][0]/H2 $mol:wat[3][2][0] @atom:SPCE/H  0.4238   7.912 9.137 0.390
+    $atom:wat[0][3][0]/O  $mol:wat[0][3][0] @atom:SPCE/O -0.8476   1.131 13.053 1.381
+    $atom:wat[0][3][0]/H1 $mol:wat[0][3][0] @atom:SPCE/H  0.4238   1.940 13.520 1.711
+    $atom:wat[0][3][0]/H2 $mol:wat[0][3][0] @atom:SPCE/H  0.4238   1.131 13.053 0.390
+    $atom:wat[1][3][0]/O  $mol:wat[1][3][0] @atom:SPCE/O -0.8476   3.391 14.358 2.300
+    $atom:wat[1][3][0]/H1 $mol:wat[1][3][0] @atom:SPCE/H  0.4238   4.200 13.891 1.970
+    $atom:wat[1][3][0]/H2 $mol:wat[1][3][0] @atom:SPCE/H  0.4238   3.391 15.292 1.970
+    $atom:wat[2][3][0]/O  $mol:wat[2][3][0] @atom:SPCE/O -0.8476   5.652 13.053 1.381
+    $atom:wat[2][3][0]/H1 $mol:wat[2][3][0] @atom:SPCE/H  0.4238   6.461 13.520 1.711
+    $atom:wat[2][3][0]/H2 $mol:wat[2][3][0] @atom:SPCE/H  0.4238   5.652 12.119 1.711
+    $atom:wat[3][3][0]/O  $mol:wat[3][3][0] @atom:SPCE/O -0.8476   7.912 14.358 2.300
+    $atom:wat[3][3][0]/H1 $mol:wat[3][3][0] @atom:SPCE/H  0.4238   8.721 13.891 1.970
+    $atom:wat[3][3][0]/H2 $mol:wat[3][3][0] @atom:SPCE/H  0.4238   7.912 14.358 3.291
+    $atom:wat[0][0][1]/O  $mol:wat[0][0][1] @atom:SPCE/O -0.8476   1.131 2.611 5.061
+    $atom:wat[0][0][1]/H1 $mol:wat[0][0][1] @atom:SPCE/H  0.4238   1.940 2.144 5.391
+    $atom:wat[0][0][1]/H2 $mol:wat[0][0][1] @atom:SPCE/H  0.4238   1.131 3.545 5.391
+    $atom:wat[1][0][1]/O  $mol:wat[1][0][1] @atom:SPCE/O -0.8476   3.391 1.305 5.981
+    $atom:wat[1][0][1]/H1 $mol:wat[1][0][1] @atom:SPCE/H  0.4238   4.200 1.772 5.651
+    $atom:wat[1][0][1]/H2 $mol:wat[1][0][1] @atom:SPCE/H  0.4238   3.391 0.371 5.651
+    $atom:wat[2][0][1]/O  $mol:wat[2][0][1] @atom:SPCE/O -0.8476   5.652 2.611 5.061
+    $atom:wat[2][0][1]/H1 $mol:wat[2][0][1] @atom:SPCE/H  0.4238   6.461 2.144 5.391
+    $atom:wat[2][0][1]/H2 $mol:wat[2][0][1] @atom:SPCE/H  0.4238   5.652 2.611 4.070
+    $atom:wat[3][0][1]/O  $mol:wat[3][0][1] @atom:SPCE/O -0.8476   7.912 1.305 5.981
+    $atom:wat[3][0][1]/H1 $mol:wat[3][0][1] @atom:SPCE/H  0.4238   8.721 1.772 5.651
+    $atom:wat[3][0][1]/H2 $mol:wat[3][0][1] @atom:SPCE/H  0.4238   7.912 1.305 6.972
+    $atom:wat[0][1][1]/O  $mol:wat[0][1][1] @atom:SPCE/O -0.8476   1.131 5.221 5.981
+    $atom:wat[0][1][1]/H1 $mol:wat[0][1][1] @atom:SPCE/H  0.4238   0.322 5.688 5.651
+    $atom:wat[0][1][1]/H2 $mol:wat[0][1][1] @atom:SPCE/H  0.4238   1.131 5.221 6.972
+    $atom:wat[1][1][1]/O  $mol:wat[1][1][1] @atom:SPCE/O -0.8476   3.391 6.526 5.061
+    $atom:wat[1][1][1]/H1 $mol:wat[1][1][1] @atom:SPCE/H  0.4238   2.582 6.059 5.391
+    $atom:wat[1][1][1]/H2 $mol:wat[1][1][1] @atom:SPCE/H  0.4238   3.391 7.460 5.391
+    $atom:wat[2][1][1]/O  $mol:wat[2][1][1] @atom:SPCE/O -0.8476   5.652 5.221 5.981
+    $atom:wat[2][1][1]/H1 $mol:wat[2][1][1] @atom:SPCE/H  0.4238   4.843 5.688 5.651
+    $atom:wat[2][1][1]/H2 $mol:wat[2][1][1] @atom:SPCE/H  0.4238   5.652 4.287 5.651
+    $atom:wat[3][1][1]/O  $mol:wat[3][1][1] @atom:SPCE/O -0.8476   7.912 6.526 5.061
+    $atom:wat[3][1][1]/H1 $mol:wat[3][1][1] @atom:SPCE/H  0.4238   7.103 6.059 5.391
+    $atom:wat[3][1][1]/H2 $mol:wat[3][1][1] @atom:SPCE/H  0.4238   7.912 6.526 4.070
+    $atom:wat[0][2][1]/O  $mol:wat[0][2][1] @atom:SPCE/O -0.8476   1.131 10.443 5.061
+    $atom:wat[0][2][1]/H1 $mol:wat[0][2][1] @atom:SPCE/H  0.4238   1.940 9.976 5.391
+    $atom:wat[0][2][1]/H2 $mol:wat[0][2][1] @atom:SPCE/H  0.4238   1.131 10.443 4.070
+    $atom:wat[1][2][1]/O  $mol:wat[1][2][1] @atom:SPCE/O -0.8476   3.391 9.137 5.981
+    $atom:wat[1][2][1]/H1 $mol:wat[1][2][1] @atom:SPCE/H  0.4238   4.200 9.604 5.651
+    $atom:wat[1][2][1]/H2 $mol:wat[1][2][1] @atom:SPCE/H  0.4238   3.391 9.137 6.972
+    $atom:wat[2][2][1]/O  $mol:wat[2][2][1] @atom:SPCE/O -0.8476   5.652 10.443 5.061
+    $atom:wat[2][2][1]/H1 $mol:wat[2][2][1] @atom:SPCE/H  0.4238   6.461 9.976 5.391
+    $atom:wat[2][2][1]/H2 $mol:wat[2][2][1] @atom:SPCE/H  0.4238   5.652 11.377 5.391
+    $atom:wat[3][2][1]/O  $mol:wat[3][2][1] @atom:SPCE/O -0.8476   7.912 9.137 5.981
+    $atom:wat[3][2][1]/H1 $mol:wat[3][2][1] @atom:SPCE/H  0.4238   8.721 9.604 5.651
+    $atom:wat[3][2][1]/H2 $mol:wat[3][2][1] @atom:SPCE/H  0.4238   7.912 8.203 5.651
+    $atom:wat[0][3][1]/O  $mol:wat[0][3][1] @atom:SPCE/O -0.8476   1.131 13.053 5.981
+    $atom:wat[0][3][1]/H1 $mol:wat[0][3][1] @atom:SPCE/H  0.4238   0.322 13.520 5.651
+    $atom:wat[0][3][1]/H2 $mol:wat[0][3][1] @atom:SPCE/H  0.4238   1.131 12.119 5.651
+    $atom:wat[1][3][1]/O  $mol:wat[1][3][1] @atom:SPCE/O -0.8476   3.391 14.358 5.061
+    $atom:wat[1][3][1]/H1 $mol:wat[1][3][1] @atom:SPCE/H  0.4238   2.582 13.891 5.391
+    $atom:wat[1][3][1]/H2 $mol:wat[1][3][1] @atom:SPCE/H  0.4238   3.391 14.358 4.070
+    $atom:wat[2][3][1]/O  $mol:wat[2][3][1] @atom:SPCE/O -0.8476   5.652 13.053 5.981
+    $atom:wat[2][3][1]/H1 $mol:wat[2][3][1] @atom:SPCE/H  0.4238   4.843 13.520 5.651
+    $atom:wat[2][3][1]/H2 $mol:wat[2][3][1] @atom:SPCE/H  0.4238   5.652 13.053 6.972
+    $atom:wat[3][3][1]/O  $mol:wat[3][3][1] @atom:SPCE/O -0.8476   7.912 14.358 5.061
+    $atom:wat[3][3][1]/H1 $mol:wat[3][3][1] @atom:SPCE/H  0.4238   7.103 13.891 5.391
+    $atom:wat[3][3][1]/H2 $mol:wat[3][3][1] @atom:SPCE/H  0.4238   7.912 15.292 5.391
+  }
+} # SpceIceRect32
+
+#    Credit goes to Martin Chaplin.
+#    These coordinates were orignally downloaded from Martin Chaplin's      
+#    website: http://www.btinternet.com/~martin.chaplin/ice1h.html        
+#    ... and then they were stretched independently in the xy and z       
+#    directions in order to match the lattice parameters measured by      
+#    Rottger et al.,                                                      
+#   "Lattice constants and thermal expansion of H2O and D2O ice Ih"      
+#    between 10 and 265K", Acta Crystallogr. B, 50 (1994) 644-648         
+#    I am using the lattice constants measured at temperature 265K        
+#    (and pressure=100Torr).                                              
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/moltemplate_files/spce_ice_rect8.lt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/moltemplate_files/spce_ice_rect8.lt
new file mode 100644
index 0000000000..2d716540a8
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/moltemplate_files/spce_ice_rect8.lt
@@ -0,0 +1,57 @@
+# This ice (1h) unit cell is rectangular and contains 8 water molecules.
+# (Coordinates and cell dimensions converted were from a PDB file.)
+# The dimensions of the unit cell (in Angstroms) are:  4.521  7.832  7.362
+
+
+import "spce.lt"    # <-- define the "SPCE" molecule
+
+SpceIceRect8 {
+
+  # Create a 3-dimensional array of 8 water molecules
+
+  wat = new SPCE[2][2][2]
+
+  # Array indices will be correlated with position [xindex][yindex][zindex]
+
+  # You can overwrite coordinates of atoms after they were created this way:
+  # (Order is not important)
+  #          atom-ID         molecule-ID      atomType    charge  newX   newY   newZ
+
+  write("Data Atoms") {
+    $atom:wat[0][0][0]/O  $mol:wat[0][0][0] @atom:SPCE/O -0.8476  1.131  2.611  2.300
+    $atom:wat[0][0][0]/H1 $mol:wat[0][0][0] @atom:SPCE/H  0.4238  1.131  2.611  3.289
+    $atom:wat[0][0][0]/H2 $mol:wat[0][0][0] @atom:SPCE/H  0.4238  0.320  2.143  1.971
+    $atom:wat[1][0][0]/O  $mol:wat[1][0][0] @atom:SPCE/O -0.8476  3.391  1.305  1.381
+    $atom:wat[1][0][0]/H1 $mol:wat[1][0][0] @atom:SPCE/H  0.4238  3.391  0.370  1.710
+    $atom:wat[1][0][0]/H2 $mol:wat[1][0][0] @atom:SPCE/H  0.4238  2.582  1.772  1.710
+    $atom:wat[0][1][0]/O  $mol:wat[0][1][0] @atom:SPCE/O -0.8476  1.131  5.221  1.381
+    $atom:wat[0][1][0]/H1 $mol:wat[0][1][0] @atom:SPCE/H  0.4238  1.131  4.286  1.710
+    $atom:wat[0][1][0]/H2 $mol:wat[0][1][0] @atom:SPCE/H  0.4238  0.320  5.688  1.710
+    $atom:wat[1][1][0]/O  $mol:wat[1][1][0] @atom:SPCE/O -0.8476  3.391  6.526  2.300
+    $atom:wat[1][1][0]/H1 $mol:wat[1][1][0] @atom:SPCE/H  0.4238  3.391  6.526  3.289
+    $atom:wat[1][1][0]/H2 $mol:wat[1][1][0] @atom:SPCE/H  0.4238  2.582  6.058  1.971
+    $atom:wat[0][0][1]/O  $mol:wat[0][0][1] @atom:SPCE/O -0.8476  1.131  2.611  5.061
+    $atom:wat[0][0][1]/H1 $mol:wat[0][0][1] @atom:SPCE/H  0.4238  1.940  2.143  5.391
+    $atom:wat[0][0][1]/H2 $mol:wat[0][0][1] @atom:SPCE/H  0.4238  1.131  3.546  5.391
+    $atom:wat[1][0][1]/O  $mol:wat[1][0][1] @atom:SPCE/O -0.8476  3.391  1.305  5.981
+    $atom:wat[1][0][1]/H1 $mol:wat[1][0][1] @atom:SPCE/H  0.4238  3.391  1.305  6.970
+    $atom:wat[1][0][1]/H2 $mol:wat[1][0][1] @atom:SPCE/H  0.4238  4.200  1.772  5.652
+    $atom:wat[0][1][1]/O  $mol:wat[0][1][1] @atom:SPCE/O -0.8476  1.131  5.221  5.981
+    $atom:wat[0][1][1]/H1 $mol:wat[0][1][1] @atom:SPCE/H  0.4238  1.131  5.221  6.970
+    $atom:wat[0][1][1]/H2 $mol:wat[0][1][1] @atom:SPCE/H  0.4238  1.940  5.688  5.652
+    $atom:wat[1][1][1]/O  $mol:wat[1][1][1] @atom:SPCE/O -0.8476  3.391  6.526  5.061
+    $atom:wat[1][1][1]/H1 $mol:wat[1][1][1] @atom:SPCE/H  0.4238  4.200  6.058  5.391
+    $atom:wat[1][1][1]/H2 $mol:wat[1][1][1] @atom:SPCE/H  0.4238  3.391  7.462  5.391
+  }
+} # SpceIceRect8
+
+#    Credit goes to Martin Chaplin.
+#    These coordinates were orignally downloaded from Martin Chaplin's      
+#    website: http://www.btinternet.com/~martin.chaplin/ice1h.html        
+#    ... and then they were stretched independently in the xy and z       
+#    directions in order to match the lattice parameters measured by      
+#    Rottger et al.,                                                      
+#   "Lattice constants and thermal expansion of H2O and D2O ice Ih"      
+#    between 10 and 265K", Acta Crystallogr. B, 50 (1994) 644-648         
+#    I am using the lattice constants measured at temperature 265K        
+#    (and pressure=100Torr).                                              
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/moltemplate_files/system.lt
new file mode 100644
index 0000000000..b4f22f9dcf
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/moltemplate_files/system.lt
@@ -0,0 +1,11 @@
+import "spce_ice_rect8.lt"
+
+cells = new SpceIceRect8 [3].move(4.521, 0.0,  0.0) 
+                         [2].move( 0.0, 7.832, 0.0)
+                         [2].move( 0.0,  0.0, 7.362)
+  
+write_once("Data Boundary") {
+  0 13.563  xlo xhi
+  0 15.664  ylo yhi
+  0 14.724  zlo zhi
+}
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/run.in.npt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/run.in.npt
new file mode 100644
index 0000000000..c10893b411
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/run.in.npt
@@ -0,0 +1,48 @@
+# You can run LAMMPS this way
+#   lmp_linux -i run.in.npt
+# (Assuming your LAMMPS binary is named "lmp_linux")
+#
+# PREREQUISITES:
+# You will need these files (created by moltemplate.sh):
+#    system.data, system.in.init, system.in.settings
+# (See README_setup.sh for details)
+
+# ------------------------------- Initialization Section --------------------
+
+include         system.in.init
+
+# ------------------------------- Atom Definition Section -------------------
+
+read_data       system.data
+
+# ------------------------------- Settings Section --------------------------
+
+include         system.in.settings
+
+# ------------------------------- Run Section -------------------------------
+
+
+# -- minimization protocol --
+
+# Note: The minimization step is not necessary in this example.  However
+#       in general, it's always a good idea to minimize the system beforehand.
+# fSHAKE was defined in system.in.settings. It is incompatible with "minimize".
+unfix         fSHAKE
+minimize 1.0e-5 1.0e-7 100000 400000
+# Now read "system.in.settings" in order to redefine fSHAKE again:
+include       system.in.settings
+
+# -- simulation protocol --
+
+
+timestep        2.0
+dump            1 all custom 200 traj_npt.lammpstrj id mol type x y z ix iy iz
+fix             fxnpt all npt temp 400.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
+
+thermo          100
+
+#restart         10000  restart_npt
+
+run             20000
+
+write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/run.in.nvt
new file mode 100644
index 0000000000..1815e1da70
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/run.in.nvt
@@ -0,0 +1,45 @@
+# You can run LAMMPS this way
+#   lmp_linux -i run.in.nvt
+# (Assuming your LAMMPS binary is named "lmp_linux")
+#
+# PREREQUISITES:
+# You will need these files (created by moltemplate.sh):
+#    system.in.init, system.in.settings (See README_setup.sh)
+# You will also need this file: system_after_npt.data
+# This file is created by running LAMMPS on the run.in.npt file.
+#
+# ------------------------------- Initialization Section --------------------
+
+include         system.in.init
+
+# ------------------------------- Atom Definition Section -------------------
+
+# Read the coordinates after pressure equilibration
+read_data    system_after_npt.data
+
+# (Or, if you prefer, you can read the original coordinates using
+#  read_data     system.data)
+
+# ------------------------------- Settings Section --------------------------
+
+include         system.in.settings
+
+# ------------------------------- Run Section -------------------------------
+
+
+timestep        2.0
+dump            1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
+fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
+
+
+thermo          500
+
+
+#restart         10000  restart_nvt
+
+
+run             50000
+
+write_data  system_after_nvt.data
+
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/README.TXT
new file mode 100644
index 0000000000..83b4ad80bf
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/README.TXT
@@ -0,0 +1,51 @@
+This is a small version of a carbon-nanotube, water capillary system.
+It was inspired by this paper:
+
+    Laurent Joly, J. Chem. Phys. 135(21):214705 (2011)
+
+-------- Requirements: -------
+To run this system at constant pressure, it might help to compile LAMMPS 
+with the optional RIGID package, and use "fix rigid" on the carbon.
+(The use of fix rigid is controversial.)  Running at NVT does not require this.
+------------------------------
+
+Note: To investigate the behavior from that paper, it might be a good
+      idea to increase the size of the water reservoir, the spacing between
+      the walls, and the size of the system in the X and Y directions.
+
+Note: Explicit carbon-carbon bonds:
+      In the graphene and nanotube structures, I did not try to connect the 
+      carbon atoms together with bonds.  Instead we will hold these structures
+      rigid by not integrating their equations of motion. 
+      (If you want to simulate movement of the carbon atoms at high 
+       temperatures or tension, LAMMPS has 3-body/many-body LAMMPS force-fields 
+       available for simulating the behaviour of carbon in graphite. I know 
+       that you don't need to specify bonds to use these force fields.  I do 
+       not know know if these force fields work for nanotubes or graphene.)
+
+Note: Other modeling tools:
+      If you need explicit bonds between carbon atoms, then you must add them
+      yourself or use a different tool. Currently (2012-10-20), moltemplate does
+      not generate bonds automatically.  The "Nanotube Builder" and "topotools"
+      plugins for for VMD can generate a nanotube with bonds in LAMMPS data
+      format.  You can then convert this data file to .LT format using the
+      ltemplify.py utility and then import it into another .LT file and play 
+      with it later.  (In the "cnad-cnt" example, the carbon nanotube was built
+      using "Nanotube Builder" and topotools, and processed with ltemplify.py)
+
+
+# WARNING: THIS IS NOT A REALISTIC MODEL OF A GRAPHENE-NANOTUBE JUNCTION.
+#           A real junction would be curved and deformed near the boundary,
+#           (not 90 degrees) and it would not be built entirely from hexagons.
+#           (This is not a problem in this example because the carbon atoms
+#           are immobilized.)  If you want to simulate the behavior of
+#           real graphene or nanotube junctions, you must be more careful.
+#          To solve this problem:
+#           Moltemplate allows you to move, customize or delete individual
+#           atoms near the boundary.  You can move atoms by overwriting their 
+#           coordinates using additional write("Data Atoms") statements (after
+#           the walls and tube are created).  You can also change their charge.
+#          Alternately, you could start with the structure provided here, and 
+#           relax/minimize the coordinates of the carbon atoms using LAMMPS
+#           before using it in other simulations.  
+#          Or you could do both (customization & minimization).
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/README_run.sh b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/README_run.sh
new file mode 100755
index 0000000000..8a470b9551
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/README_run.sh
@@ -0,0 +1,24 @@
+# --- Running LAMMPS ---
+#  -- Prerequisites: --
+# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
+# input scripts which link to the input scripts and data files
+# you hopefully have created earlier with moltemplate.sh:
+#   system.in.init, system.in.settings, system.data
+# If not, carry out the instructions in "README_setup.sh".
+#
+#  -- Instructions: --
+# If "lmp_linux" is the name of the command you use to invoke lammps,
+# then you would run lammps on these files this way:
+
+
+lmp_linux -i run.in.nvt  # minimization and simulation at constant volume
+lmp_linux -i run.in.npt  # minimization and simulation at constant pressure
+                         # (WARNING: The "run.in.npt" example has not been 
+                         #           rigorously tested and may fail.)
+
+
+
+# If you have compiled the MPI version of lammps, you can run lammps in parallel
+#mpirun -np 4 lmp_linux -i run.in.npt
+#mpirun -np 4 lmp_linux -i run.in.nvt
+# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/README_setup.sh
new file mode 100755
index 0000000000..acc5fbbaad
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/README_setup.sh
@@ -0,0 +1,23 @@
+# Use these commands to generate the LAMMPS input script and data file
+# (and other auxilliary files):
+
+
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+  # run moltemplate
+
+  moltemplate.sh system.lt
+
+  # This will generate various files with names ending in *.in* and *.data. 
+  # These files are the input files directly read by LAMMPS.  Move them to 
+  # the parent directory (or wherever you plan to run the simulation).
+
+  mv -f system.in* system.data ../
+
+  # Optional:
+  # The "./output_ttree/" directory is full of temporary files generated by 
+  # moltemplate.  They can be useful for debugging, but are usually thrown away.
+  rm -rf output_ttree/
+
+cd ../
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/README_visualize.txt
new file mode 100644
index 0000000000..206db99038
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/README_visualize.txt
@@ -0,0 +1,77 @@
+
+ ------- To view a lammps trajectory in VMD --------
+
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.  
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu  Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+   topo readlammpsdata system.data full
+   animate write psf system.psf
+
+2) 
+
+Later, to Load a trajectory in VMD:
+
+  Start VMD
+  Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+  (Don't close the window yet.)
+ -Browse to select the trajectory file.
+  If necessary, for "file type" select: "LAMMPS Trajectory"
+  Load it.
+
+   ----  A note on trajectory format: -----
+If the trajectory is a DUMP file, then make sure the it contains the
+information you need for pbctools (see below.  I've been using this 
+command in my LAMMPS scripts to create the trajectories:
+
+  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
+
+It's a good idea to use an atom_style which supports molecule-ID numbers 
+so that you can assign a molecule-ID number to each atom.  (I think this 
+is needed to wrap atom coordinates without breaking molecules in half.)
+
+Of course, you don't have to save your trajectories in DUMP format, 
+(other formats like DCD work fine)  I just mention dump files 
+because these are the files I'm familiar with.
+
+3) -----  Wrap the coordinates to the unit cell
+          (without cutting the molecules in half)
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu  Extensions->Tk Console
+d) Try entering these commands:
+
+    pbc wrap -compound res -all
+    pbc box
+
+    ----- Optional ----
+    To shift the box by a fraction in the x direction (for example)
+    do this:
+
+    pbc wrap -compound res -all -shiftcenterrel {-0.50 -0.52 0.0 }
+    pbc box -shiftcenterrel {-0.50 -0.52 0.0 }
+
+    # Alternately if you have a solute whose atoms are all of type 1, 
+    # then you can also try this to center the box around it:
+
+    pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+4) Optional: If you like, change the atom types in the PSF file so 
+   that VMD recognizes the atom types, use something like:
+
+sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
+sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
+sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
+
+(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/images/graphene_unit_cell.jpg b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/images/graphene_unit_cell.jpg
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diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/README.sh b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/README.sh
new file mode 100755
index 0000000000..be179e8529
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/README.sh
@@ -0,0 +1,32 @@
+# This is a small version of a carbon-nanotube, water capillary system.
+# It was inspired by this paper:
+#
+#    Laurent Joly, J. Chem. Phys. 135(21):214705 (2011)
+#
+# Note: To investigate the behavior from that paper, you would have to increase 
+#       the spacing between the two graphene sheets to prevent the water from
+#       making contact with the lower graphene wall. 
+#
+# Requirements: 1) Set your $MOLTEMPLATE_PATH variable
+#               2) The "RIGID" LAMMPS package may be needed later
+# To run this system at constant pressure, it might help to compile LAMMPS with
+# the optional RIGID package, and use "fix rigid" on the carbon.  (Optional.)
+#
+# Also, if you have not yet done this set your MOLTEMPLATE_PATH environment 
+# variable to access it.  (See installation instructions.)  
+# Most likely some of the files in this example (like graphene.lt, tip3p2004.lt)
+# are not in this directory, but are in the "common" directory.
+# Set MOLTEMPLATE_PATH to point to the "common" directory.
+#
+# -----------------------------------------------------------
+#
+# To run moltemplate, use:
+
+moltemplate.sh system.lt
+
+# If you have VMD installed, you can run it this way to visualize the system:
+#
+# moltemplate.sh -vmd system.lt
+#
+# Either way, this will generate the following files (which LAMMPS reads):
+#    system.data, system.in, system.in.init, system.in.settings
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/graphene.lt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/graphene.lt
new file mode 100644
index 0000000000..1410cac9bb
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/graphene.lt
@@ -0,0 +1,52 @@
+# The minimal unit cell for graphine contains only 2 atoms:
+# (which I arbitrarily named "C1" and "C2")
+
+Graphene {
+
+  # atomID   molID     atomType charge      x              y         z
+  write("Data Atoms") {
+    $atom:C1  $mol:...  @atom:C   0.0  -0.61487803668695 -0.355   0.0000
+    $atom:C2  $mol:...  @atom:C   0.0   0.61487803668695  0.355   0.0000
+  }
+
+  # Now define the "C" atom type
+  write_once("Data Masses") {
+    @atom:C  12.0
+  }
+  write_once("In Settings") {
+    #              i       j                             epsilon     sigma
+    pair_coeff  @atom:C @atom:C  lj/cut/coul/long       0.068443     3.407
+    
+    # These Lennard-Jones parameters come from
+    #  R. Saito, R. Matsuo, T. Kimura, G. Dresselhaus, M.S. Dresselhaus,
+    #  Chem Phys Lett, 348:187 (2001)
+
+    # Define a group consisting of only carbon atoms in graphene molecules
+    group Cgraphene type @atom:C
+  }
+  write_once("In Init") {
+    pair_style  hybrid  lj/cut/coul/long  10.0
+  }
+} # Graphene
+
+
+
+
+# This is a 2-dimensional hexagonal unit cell.  The unit vectors are:
+#
+# (2.4595121467478,    0,     0)    
+# (1.2297560733739,  2.13,    0)
+#
+# You can create a sheet of single-layer graphene this way:
+#
+# small_crystal = new Graphene [3].move(2.45951214, 0, 0)
+#                              [3].move(1.229756, 2.13, 0)
+#
+# For thicker sheets, follow the instructions in the "graphite.lt" file.
+#
+# Note: The length of each carbon-carbon bond is currently 1.42 Angstroms.
+#       To increase it to 1.422 Angstroms, uncomment the following line:
+#
+# Graphene.scale(1.0014084507042254)    # 1.0014084507042254 = 1.422 / 1.42
+#
+# You will have to change the unit cell lattice vectors (see above) accordingly
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/graphene_walls.lt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/graphene_walls.lt
new file mode 100644
index 0000000000..249449ce62
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/graphene_walls.lt
@@ -0,0 +1,55 @@
+
+import "graphene.lt"
+
+# -------------- graphene sheet -----------------
+
+# Notes:
+#    Hexagonal lattice with:
+# d = length of each hexagonal side  = 1.42 Angstroms
+# L = length of each hexagon = 2*d   = 2.84 Angstroms
+# W =  width of each hexagon = 2*d*sqrt(3)/2 = 2.4595121467478 Angstroms
+# w =  width of hexagon rows = 1.5*d = 2.13 Angstroms
+
+Wall {
+  unitcells = new Graphene [14].move(1.2297560733739, 2.13, 0)
+                           [13].move(2.4595121467478,   0,  0)
+
+  unitcells[*][*].move(-24.595121467478, -14.91, 0.000)
+
+  # Now cut a hole in the graphene sheet roughly where the nanotube is located
+  delete unitcells[5][7-8]   # delete 2 unit cells (2 atoms each, 4 atoms total)
+  delete unitcells[6][6-8]   # delete 3 unit cells (2 atoms each, 6 atoms total)
+  delete unitcells[7][5-8]   # delete 4 unit cells (2 atoms each, 8 atoms total)
+  delete unitcells[8][5-7]   # delete 3 unit cells (2 atoms each, 6 atoms total)
+  delete unitcells[9][5-6]   # delete 2 unit cells (2 atoms each, 4 atoms total)
+  # Optional fine tuning: delete a few additional atoms around the edges
+  delete unitcells[5][6]/C2   # delete a single atom
+  delete unitcells[6][5]/C2   # delete a single atom
+  delete unitcells[6][9]/C1   # delete a single atom
+  delete unitcells[8][4]/C2   # delete a single atom
+  delete unitcells[8][8]/C1   # delete a single atom
+  delete unitcells[9][7]/C1   # delete a single atom
+}
+
+# Make two copies of the wall, and place them on either end of the nanotube
+
+wall1 = new Wall.move(0, 0, 32.0)
+wall2 = new Wall.move(0, 0, 58.26)
+
+
+# WARNING:  A reader has emailed me to point out that:
+#         THIS IS NOT A REALISTIC MODEL OF A GRAPHENE-NANOTUBE JUNCTION.
+#           A real junction would be curved and deformed near the boundary,
+#           (not 90 degrees) and it would not be built entirely from hexagons.
+#           (This is not a problem in this example because the carbon atoms
+#           are immobilized.)  If you want to simulate the behavior of
+#           real graphene or nanotube junctions, you must be more careful.
+#          To solve this problem:
+#           Moltemplate allows you to move, customize or delete individual
+#           atoms near the boundary.  You can move atoms by overwriting their 
+#           coordinates using additional write("Data Atoms") statements (after
+#           the walls and tube are created).  You can also change their charge.
+#          Alternately, you could start with the structure provided here, and 
+#           relax/minimize the coordinates of the carbon atoms using LAMMPS
+#           before using it in other simulations.
+#          Or you could do both (customization & minimization).
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/graphite.lt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/graphite.lt
new file mode 100644
index 0000000000..49fb49fb08
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/graphite.lt
@@ -0,0 +1,61 @@
+import "graphene.lt"  # defines "Graphene"
+
+
+# ------------   Graphite  -----------
+#
+# Note: For graphite: sheets stacked in the Z direction are separated by a
+#       distance of 3.35 Angstroms, and shifted in an alternating +/-Y direction
+#       by a distance of d (1.42 Angstroms).  To add additional graphene layers
+#       you could use:
+#   sheet2 = new Graphene [10].move(2.4595121467478,0,0)
+#                         [10].move(1.2297560733739,2.13,0)
+#   sheet2[*][*].move(0,  1.42, 3.35)
+#   sheet3 = new Graphene [10].move(2.4595121467478,0,0)
+#                         [10].move(1.2297560733739,2.13,0)
+#   sheet3[*][*].move(0, -1.42, 6.70)
+#   etc...
+#
+#       This should work fine.
+#       However, to build a thick sheet of graphite, it may be less trouble
+#       to use a 4-atom unit cell which includes two graphene layers.
+#       Here is one way to do that:
+
+Graphite inherits Graphene {
+
+  # This allows us to access access the "@atom:C" carbon atom type
+  # whose properties are defined in the "Graphene" object (see "graphene.lt").
+  # That atom is NOT globally defined.  It belongs to the "Graphene" object.
+  # This is one way to access it.  Alternately, you could redefine it here
+  
+  # atomID   molID     atomType charge       x               y       z
+  write("Data Atoms") {
+    $atom:C1  $mol:...  @atom:C   0.0  -0.61487803668695 -0.355  0.0
+    $atom:C2  $mol:...  @atom:C   0.0   0.61487803668695  0.355  0.0
+    $atom:C3  $mol:...  @atom:C   0.0  -0.61487803668695  1.065  3.35
+    $atom:C4  $mol:...  @atom:C   0.0   0.61487803668695  1.775  3.35
+  }
+
+  # Note: The first two lines in the "Data Atoms" section override the positions
+  #       of the $atom:C1 and $atom:C2 atoms previously defined in "Graphene"
+  #       (which this object inherits).  This is okay.
+
+} # Graphite
+
+
+
+
+
+
+# This is a 3-dimensional hexagonal unit cell.  The unit vectors are:
+#
+# (2.4595121467478,    0,     0 )    
+# (1.2297560733739,  2.13,    0 )
+# (  0,                0,   6.70)
+
+# Then you could create a thick sheet of graphite this way:
+#
+#   graphite = new Graphite [10].move(2.4595121467478,0,0)
+#                           [10].move(1.2297560733739,2.13,0)
+#                            [5].move(0,0,6.70)
+#
+# (Your graphite slab will contain an even number of graphene sheets.)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/nanotube.lt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/nanotube.lt
new file mode 100644
index 0000000000..06a5e94338
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/nanotube.lt
@@ -0,0 +1,101 @@
+import "graphene.lt"
+
+# The "Graphene" unit cell defined in "graphene.lt" lies in the XY plane.
+# In the next line, we will create a new version of the graphene unit cell
+# which lies in the XZ plane, by rotating Graphene 90 degrees around the X axis:
+
+GrapheneXZ = Graphene.rot(90,1,0,0)
+
+# ------------------ nanotube ---------------
+
+# Now use this to build a simple ("zigzag") nanotube where the long-axis of each
+# hexagon is aligned with the tube axis (along the Z direction).  If the 
+# cicumference of a "zigzag" nanotube contains N hexagons, then the radius of 
+# the tube, R=(W/4)/tan((2*pi)/(4*N)), where W=2*d*sqrt(3)/2, and d = the carbon
+# bond length.  If N=14 and d=1.42 Ansgroms then R=5.457193512764 Angstroms
+# In the Joly 2011 paper, the tube radii varied between 5.14 and 18.7 Angstroms.
+
+
+
+nanotube = new GrapheneXZ.move(0, 5.457193512764, 0)            # 5.45 = R
+                  [14].rot(25.7142857,0,0,1)                    #25.7=360/14
+                  [12].rot(12.8571429,0,0,1).move(0, 0, 2.13)   #12.9=180/14
+                                                                #2.13= d*1.5
+
+
+                  # Note: The length is 12 hexegons, the circumference is
+                  # 14 hexegons (~=25.56 and 34.43 Angstroms, respectively).
+
+
+# Move all of the unit-cells in the nanotube between the two graphene sheets.
+
+nanotube[*][*].move(0, 0, 33.42)
+
+
+
+
+
+# ---------- BUILDING CHIRAL NANOTUBES USING EXTERNAL SOFTWARE -------------
+# 
+# The approach shown here works well for "zig-zag" nanotubes.
+# Nanotubes with other chiralities are more difficult to make this way
+# (because the tube axis is no longer perpendicular to graphene basis vectors).
+# For those nanotubes, I recommend using an external program to generate
+# a LAMMPS data file for the nanotube.  If you want to combine the tube
+# with other molecules created by moltemplate, you can then import it into 
+# moltemplate as a molecule object using the "ltemplify.py" utility.  Details:
+# 
+#  ---   VMD plugins (by Axel Kohlmeyer and Robert R. Johnson) ---
+# 
+# The nanotube-builder for VMD can generate nanotubes (with smooth tips)
+# for any chirality.  These tubes also have explicit bonds between carbons:
+# http://www.ks.uiuc.edu/Research/vmd/plugins/nanotube/
+# 
+# The resulting nanotube can be converted to a data file using topotools:
+# https://sites.google.com/site/akohlmey/software/topotools
+# To do that, select the "Extensions"->"Tk Console" menu and enter
+# 
+# topo writelammpsdata nanotube.data full
+# 
+#  --- ltemplify.py ---
+# 
+# That data file can be converted to moltemplate format (an .LT file) 
+# using the "ltemplify.py" utility.
+# 
+# The first step is to create a short input script containing the atom_style
+# command (ltemplify.py will read this script. Presumably atom_style is "full").
+# 
+# echo "atom_style full" > nanotube.in
+# 
+# Then run ltemplify to convert nanotube.data into a moltemplate file:
+# ltemplify.py -name Nanotube nanotube.in nanotube.data > nanotube.lt
+# 
+# You will need to edit the "nanotube.lt" file to replace all of the 
+# "@atom:type1" atoms types file to match the carbon atom types in the other lt
+# files (ie "@atom:../C").  If you don't plan on defining bonded interactions
+# between carbon atoms, then be sure to remove the write("Data Bonds") section
+# of the "nanotube.lt" file (if it is present).
+# 
+# Finally make sure the "system.lt" contains these lines:
+#
+# import "nanotube.lt"
+# nanotube = new Nanotube.move(?,?,?)
+#
+# (Replace ?,?,? with the location where you want the nanotube to go.
+#  You can also rotate it using .rot(angle,axisx,axisy,axiz).)
+# 
+# ... and then run moltemplate the normal way
+# 
+# Let me know if you run into trouble with this approach, 
+# and I will make note of that in this file.
+# 
+#  --- links ---
+# Note: there are numerous programs for specifying the coordinates 
+# of the atoms in a nanotube, some of which are below.
+# http://www.nanotube.msu.edu/tubeASP/
+# http://turin.nss.udel.edu/research/tubegenonline.html
+# http://www.ugr.es/~gmdm/java/contub/contub.html
+# (You can load coordinates into moltemplate using the "-xyz" or "-pdb"
+#  arguments. However currently (2013-12-01), the file must contain coordinates
+#  for all of the atoms in your sytem, not just the nanotube.)
+# -------------------------------------------------------------------------
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/spce.lt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/spce.lt
new file mode 100644
index 0000000000..f0f141d655
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/spce.lt
@@ -0,0 +1,53 @@
+# file "spce.lt" 
+#
+#    H1     H2
+#      \   /
+#        O
+
+SPCE {
+
+  write("Data Atoms") {
+    $atom:O  $mol:. @atom:O -0.8476  0.0000000 0.00000 0.000000
+    $atom:H1 $mol:. @atom:H  0.4238  0.8164904 0.00000  0.5773590
+    $atom:H2 $mol:. @atom:H  0.4238  -0.8164904 0.00000 0.5773590
+  }
+
+  write_once("Data Masses") {
+    @atom:O 15.9994
+    @atom:H 1.008
+  }
+
+  write("Data Bonds") {
+    $bond:OH1 @bond:OH $atom:O $atom:H1
+    $bond:OH2 @bond:OH $atom:O $atom:H2
+  }
+
+  write("Data Angles") {
+    $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
+  }
+
+  write_once("In Settings") {
+    bond_coeff   @bond:OH         harmonic           1000.0  1.0 
+    angle_coeff  @angle:HOH       harmonic           1000.0  109.47
+    pair_coeff   @atom:O @atom:O  lj/cut/coul/long   0.1553  3.166 
+    pair_coeff   @atom:H @atom:H  lj/cut/coul/long   0.0     2.058
+    group spce type  @atom:O  @atom:H
+    fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH
+    # (Remember to "unfix" fShakeSPCE during minimization.)
+  }
+
+  write_once("In Init") {
+    # -- Default styles (for solo "SPCE" water) --
+    units        real
+    atom_style   full
+    # (Hybrid force fields were not necessary but are used for portability.)
+    pair_style   hybrid lj/cut/coul/long 10.0
+    bond_style   hybrid harmonic
+    angle_style  hybrid harmonic
+    kspace_style pppm 0.0001
+    pair_modify  mix arithmetic
+    pair_modify  shift yes
+  }
+
+} # end of definition of "SPCE" water molecule type
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/system.lt
new file mode 100644
index 0000000000..844e287324
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/system.lt
@@ -0,0 +1,29 @@
+# This is a small version of a carbon-nanotube, water capillary system.  It was
+# inspired by this paper: Laurent Joly, J. Chem. Phys. 135(21):214705 (2011)
+
+import "graphene_walls.lt"
+
+import "nanotube.lt"
+
+import "water_box.lt"
+
+
+# ------------ boundary conditions ------------
+
+write_once("Data Boundary") {
+ -15.98682895386 15.98682895386  xlo xhi
+ -14.91          14.91           ylo yhi
+    0.0          80.00           zlo zhi
+}
+
+# ---------------------------------------------
+
+write_once("In Settings") {
+  # --- We must eventually specify the interactions between the atoms ---
+  # --- in different molecule types (graphene-water interactions).    ---
+  # (See Laurent Joly, J. Chem. Phys. 135(21):214705 (2011) for details
+
+  pair_coeff @atom:Graphene/C @atom:SPCE/O lj/cut/coul/long 0.114 3.28
+  pair_coeff @atom:Graphene/C @atom:SPCE/H lj/cut/coul/long 0.0   3.28
+}
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/water_box.lt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/water_box.lt
new file mode 100644
index 0000000000..c825276f5a
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/water_box.lt
@@ -0,0 +1,20 @@
+import "spce.lt"
+
+# --------------- water ------------------
+
+# Create a rhombohedral box of water. (A rectangular box works also.)
+
+wat  =  new SPCE  [9].move(3.5526287,    0,      0 )
+                  [9].move(1.77631435, 3.3133,   0 )
+                  [6].move(   0,         0,    3.45)
+
+# Optional: Center the water box at the origin. (Not really necessary.)
+
+wat[*][*][*].move(-23.9802437, -14.90985, 11.47)
+
+# --------------- Note: -----------------
+# The spacing between water molecules does not matter much as long as it is
+# reasonable. (I adjusted the spacing try to insure that the waters are spread 
+# uniformly throughout the box.  We do not want bubles to form if there are 
+# gaps near the XY periodic boundaries.)  We will have to equilibrate it later.
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/run.in.npt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/run.in.npt
new file mode 100644
index 0000000000..6bd4fd8a18
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/run.in.npt
@@ -0,0 +1,102 @@
+# THIS EXAMPLE HAS NOT BEEN RIGOROUSLY TESTED.
+# (This simulation may fail.
+#  However the "run.in.nvt" example in this directory should work.)
+#
+#        Requirements:
+# To run this system at constant pressure, it might help to compile LAMMPS with
+# the optional RIGID package, and use "fix rigid" on the carbon.  (Optional.)
+# The use of fix rigid is controversial.  This method is demonstrated below.
+
+# ------------------------------- Initialization Section --------------------
+
+include system.in.init
+
+# ------------------------------- Atom Definition Section -------------------
+
+read_data system.data
+
+# ------------------------------- Settings Section --------------------------
+
+include system.in.settings
+
+# ------------------------------- Run Section -------------------------------
+
+
+# Only the Cgraphene atoms are immobile.
+group mobile subtract all Cgraphene
+
+
+# Unfortunately you can not use the LAMMPS "minimize" command on this system
+# because there is no way to immobilize the carbon graphene & nanotube atoms
+# during minimization.  Instead, we can use langevin dynamics with a large 
+# damping parameter and a small timestep.
+
+print "--------- beginning minimization (using fix langevin) ---------"
+
+timestep        0.1
+fix fxlan mobile langevin 1.0 1.0 100.0 48279
+fix fxnve mobile nve   # <-- needed by fix langevin (see lammps documentation)
+thermo          100
+run 2500
+
+unfix fxlan
+unfix fxnve
+
+# -- simulation protocol --
+
+print "--------- beginning simulation (using fix nvt) ---------"
+
+timestep        0.25
+dump            1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz
+
+thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
+thermo          1000  # time interval for printing out "thermo" data
+
+
+
+
+
+# ------------------------- NPT ---------------------------
+
+# Set temp=300K, pressure=100bar, and equilibrate volume only in the z direction
+
+fix fxMoveStuff mobile npt temp 300 300 100 z 100 100 1000.0 dilate mobile
+
+#  ------ QUESTIONABLE (see below): ------
+
+fix Ffreezestuff Cgraphene rigid/npt single temp 300 300 100 z 100 100 1000.0 force * off off off torque * off off off dilate mobile
+
+#     -- Alternate npt rigid method --
+# I'm not sure which way is more correct, however 
+# this also seems to behave in a reasonable-looking way:
+#fix Ffreezestuff Cgraphene rigid single force * off off off torque * off off off
+#
+# The use of either "fix rigid" or "fix rigid/npt" to immobilize
+# an object is somewhat controversial.  Feel free to omit it.
+#(Neither Trung or Steve Plimpton use rigid or rigid/npt for immobilizing 
+#molecules, but I noticed that at NPT, it does a better job of maintaining 
+# the correct volume. However "fix rigid" has changed since then (2011), 
+# so this may no longer be true.  Please use this example with caution.)
+#  ----------------------------------------
+
+# IMPORTANT for NPT: You must use "neigh_modify" to turn off calculation of the
+#                    forces between immobilized atoms.
+neigh_modify exclude group Cgraphene Cgraphene
+
+# The next two lines recalculate the temperature 
+# using only the mobile degrees of freedom:
+
+compute tempMobile mobile temp
+compute pressMobile all pressure tempMobile
+
+thermo_style custom step c_tempMobile c_pressMobile temp press vol
+
+fix_modify fxMoveStuff temp tempMobile
+
+run             100000
+
+write_data  system_after_npt.data
+
+# (The "write_restart" and "read_restart" commands were buggy in 2012, 
+#  but they should work also.)
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/run.in.nvt
new file mode 100644
index 0000000000..f457702a03
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/run.in.nvt
@@ -0,0 +1,78 @@
+# PREREQUISITES:
+#
+#     You must use moltemplate.sh to create 3 files:
+#        system.data  system.in.init  system.in.settings
+#     (You do not need to run LAMMPS to equilibrate the system before
+#      using this file.)
+
+# ----------------------------- Initialization Section --------------------
+
+include system.in.init
+
+
+# ----------------------------- Atom Definition Section -------------------
+
+read_data system.data
+
+
+# ----------------------------- Settings Section --------------------------
+
+include system.in.settings
+
+
+# ----------------------------- Run Section -------------------------------
+
+
+
+# Optional: Improve efficiency by omitting the calcuation of interactions 
+# between immobile atoms. (Note: This is not optional under NPT conditions.)
+neigh_modify exclude group Cgraphene Cgraphene
+
+# Only the Cgraphene atoms are immobile.
+group mobile subtract all Cgraphene
+
+
+
+# -- minimization protocol --
+
+# Unfortunately you can not use the LAMMPS "minimize" command on this system
+# because there is no way to immobilize the carbon graphene & nanotube atoms
+# during minimization.  Instead, we can use langevin dynamics with a large 
+# damping parameter and a small timestep.
+
+print "--------- beginning minimization (using fix langevin) ---------"
+
+timestep        0.1
+fix fxlan mobile langevin 1.0 1.0 100.0 48279
+fix fxnve mobile nve   # <-- needed by fix langevin (see lammps documentation)
+thermo          100
+run 2500
+
+unfix fxlan
+unfix fxnve
+
+# -- simulation protocol --
+
+print "--------- beginning simulation (using fix nvt) ---------"
+
+timestep        1.0
+dump            1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
+
+thermo_style    custom step temp pe etotal press vol epair #ebond eangle edihed
+thermo          500  # time interval for printing out "thermo" data
+
+
+# Integrate the equations of motion:
+fix fxMoveStuff mobile nvt temp 300.0 300.0 100.0
+
+# The next two lines recalculate the temperature 
+# using only the mobile degrees of freedom:
+
+compute tempMobile mobile temp
+fix_modify fxMoveStuff temp tempMobile
+
+restart         5000000   restart_nvt
+run		10000000
+
+write_data  system_after_nvt.data
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/README_run.sh b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/README_run.sh
new file mode 100755
index 0000000000..cf51fa8705
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/README_run.sh
@@ -0,0 +1,33 @@
+# --- Running LAMMPS ---
+#  -- Prerequisites: --
+# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
+# input scripts which link to the input scripts and data files
+# you hopefully have created earlier with moltemplate.sh:
+#   system.in.init, system.in.settings, system.data
+# If not, carry out the instructions in "README_setup.sh".
+#
+#  -- Instructions: --
+# If "lmp_linux" is the name of the command you use to invoke lammps,
+# then you would run lammps on these files this way:
+
+
+lmp_linux -i run.in.npt  # minimization and simulation at constant pressure
+
+# or
+
+lmp_linux -i run.in.nvt  # minimization and simulation at constant volume
+
+#(Note: The constant volume simulation lacks pressure equilibration. These are
+#       completely separate simulations. The results of the constant pressure
+#       simulation are ignored when beginning the simulation at constant volume.
+#       This can be fixed.  Read "run.in.nvt" for equilibration instructions.)
+
+
+
+
+
+# If you have compiled the MPI version of lammps, you can run lammps in parallel
+#mpirun -np 4 lmp_linux -i run.in.npt
+# or
+#mpirun -np 4 lmp_linux -i run.in.nvt
+# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/README_setup.sh
new file mode 100755
index 0000000000..3a08212692
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/README_setup.sh
@@ -0,0 +1,23 @@
+# Use these commands to generate the LAMMPS input script and data file
+# (and other auxilliary files):
+
+
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+  # run moltemplate
+
+  moltemplate.sh -atomstyle full system.lt
+
+  # This will generate various files with names ending in *.in* and *.data. 
+  # These files are the input files directly read by LAMMPS.  Move them to 
+  # the parent directory (or wherever you plan to run the simulation).
+
+  mv -f system.in* system.data ../
+
+  # Optional:
+  # The "./output_ttree/" directory is full of temporary files generated by 
+  # moltemplate.  They can be useful for debugging, but are usually thrown away.
+  rm -rf output_ttree/
+
+cd ../
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/README_visualize.txt
new file mode 100644
index 0000000000..019afc1444
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/README_visualize.txt
@@ -0,0 +1,87 @@
+
+ ------- To view a lammps trajectory in VMD --------
+
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.  
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu  Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+   topo readlammpsdata system.data full
+   animate write psf system.psf
+
+2) 
+
+Later, to Load a trajectory in VMD:
+
+  Start VMD
+  Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+  (Don't close the window yet.)
+ -Browse to select the trajectory file.
+  If necessary, for "file type" select: "LAMMPS Trajectory"
+  Load it.
+
+   ----  A note on trajectory format: -----
+If the trajectory is a DUMP file, then make sure the it contains the
+information you need for pbctools (see below.  I've been using this 
+command in my LAMMPS scripts to create the trajectories:
+
+  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
+
+It's a good idea to use an atom_style which supports molecule-ID numbers 
+so that you can assign a molecule-ID number to each atom.  (I think this 
+is needed to wrap atom coordinates without breaking molecules in half.)
+
+Of course, you don't have to save your trajectories in DUMP format, 
+(other formats like DCD work fine)  I just mention dump files 
+because these are the files I'm familiar with.
+
+3) -----  Wrap the coordinates to the unit cell
+          (without cutting the molecules in half)
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu  Extensions->Tk Console
+d) Try entering these commands:
+
+    pbc wrap -compound res -all
+    pbc box
+
+    ----- Optional ----
+    Sometimes the solvent or membrane obscures the view of the solute.
+    It can help to shift the location of the periodic boundary box 
+    To shift the box in the y direction (for example) do this:
+
+    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
+    pbc box -shiftcenterrel {0.0 0.15 0.0}
+
+    Distances are measured in units of box-length fractions, not Angstroms.
+
+    Alternately if you have a solute whose atoms are all of type 1, 
+    then you can also try this to center the box around it:
+
+    pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+4) 
+    You should check if your periodic boundary conditions are too small.
+    To do that:
+       select Graphics->Representations menu option
+       click on the "Periodic" tab, and 
+       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
+
+5) Optional: If you like, change the atom types in the PSF file so 
+   that VMD recognizes the atom types, use something like:
+
+sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
+sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
+sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
+
+(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/images/Cl.jpg b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/images/Cl.jpg
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diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/moltemplate_files/ions.lt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/moltemplate_files/ions.lt
new file mode 100644
index 0000000000..8d36341253
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/moltemplate_files/ions.lt
@@ -0,0 +1,67 @@
+# We define two molecule classes to represent Na+ and Cl- ions, respectively.
+# This may seem like overkill since they both only consist of one atom each.
+
+
+# Note: Monovalent ion parameters for Ewald and SPC/E water
+#       are from: Joung & Cheatham JPCB (2008)
+# These Lennard Jones parameters match the parameters for ions
+# in SPC/E water in the "frcmod.ionsjc_spce" file distributed 
+# with Amber (the 2010 version).
+
+
+NaIon {
+
+  # The epsilong & sigma parameters from that paper were 0.3526418 & 1.212.
+  # However sigma must be divided by 2^(1/6), because they use the alternate
+  # Lennard-Jones convention: U(r)=epsilon*((s/r)^12 - 2*(s/r)^6), and
+  # pair_style lj/charmm/coul/long uses U(r)=4*epsilon*((s/r)^12 - (s/r)^6)
+  # (Note: This change does not effect the epsilon parameter.)
+
+  write_once("In Settings") {
+    pair_coeff @atom:Na @atom:Na lj/charmm/coul/long 0.3526418 1.079769246386
+  }
+
+  write_once("Data Masses") {
+    @atom:Na 22.9898
+  }
+
+  # assumes "full" atom style
+  write("Data Atoms") {
+    $atom:Na $mol @atom:Na 1.0  0.00000  0.00000   0.000000
+  }
+} # NaIon
+
+
+ClIon {
+  write_once("In Settings") {
+    pair_coeff @atom:Cl @atom:Cl  lj/charmm/coul/long  0.0127850  2.711
+  }
+
+  write_once("Data Masses") {
+    @atom:Cl 35.453
+  }
+
+  # assumes "full" atom style
+  write("Data Atoms") {
+    $atom:Cl $mol @atom:Cl -1.0  0.00000  0.00000   0.000000
+  }
+} # ClIon
+
+
+write_once("In Init") {
+  # -- Default styles for ions --
+  units        real
+  atom_style   full
+  # (Hybrid force fields were not necessary but are used for portability.)
+  pair_style   hybrid lj/charmm/coul/long 9.0 10.0 10.0
+  kspace_style pppm 0.0001
+  pair_modify  mix arithmetic
+}
+
+# Optional: Define a group named "ions" consisting of either Na or Cl ions.
+write_once("In Settings") {
+  group ionNa type  @atom:NaIon/Na @atom:NaIon/Na
+  group ionCl type  @atom:ClIon/Cl @atom:ClIon/Cl
+  group ions  type  @atom:NaIon/Na @atom:ClIon/Cl
+}
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/moltemplate_files/spce.lt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/moltemplate_files/spce.lt
new file mode 100644
index 0000000000..019911c19b
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/moltemplate_files/spce.lt
@@ -0,0 +1,52 @@
+# file "spce.lt" 
+#
+#    H1     H2
+#      \   /
+#        O
+
+SPCE {
+
+  write_once("In Init") {
+    # -- Default styles (for solo "SPCE" water) --
+    units        real
+    atom_style   full
+    # (Hybrid force fields were not necessary but are used for portability.)
+    pair_style   hybrid lj/charmm/coul/long 9.0 10.0 10.0
+    bond_style   hybrid harmonic
+    angle_style  hybrid harmonic
+    kspace_style pppm 0.0001
+    pair_modify  mix arithmetic
+  }
+
+  write("Data Atoms") {
+    $atom:O  $mol:. @atom:O -0.8476  0.0000000 0.00000 0.000000
+    $atom:H1 $mol:. @atom:H  0.4238  0.8164904 0.00000  0.5773590
+    $atom:H2 $mol:. @atom:H  0.4238  -0.8164904 0.00000 0.5773590
+  }
+
+  write_once("Data Masses") {
+    @atom:O 15.9994
+    @atom:H 1.008
+  }
+
+  write("Data Bonds") {
+    $bond:OH1 @bond:OH $atom:O $atom:H1
+    $bond:OH2 @bond:OH $atom:O $atom:H2
+  }
+
+  write("Data Angles") {
+    $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
+  }
+
+  write_once("In Settings") {
+    bond_coeff   @bond:OH     harmonic                 1000.0  1.0 
+    angle_coeff  @angle:HOH   harmonic                 1000.0  109.47
+    pair_coeff   @atom:O @atom:O  lj/charmm/coul/long  0.1553  3.166 
+    pair_coeff   @atom:H @atom:H  lj/charmm/coul/long  0.0     2.058
+    group spce type  @atom:O  @atom:H
+    fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH
+    # (Remember to "unfix" fShakeSPCE during minimization.)
+  }
+
+} # end of definition of "SPCE" water molecule type
+
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/moltemplate_files/system.lt
new file mode 100644
index 0000000000..f43f4263e8
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/moltemplate_files/system.lt
@@ -0,0 +1,52 @@
+import "spce.lt"  # <- This defines the SPCE water molecule.  This file is
+                  #    located in the "common" directory. You can either copy it
+                  #    here, or (preferably), you can define a MOLTEMPLATE_PATH
+		  #    environment variable and point it to "common".
+                  #    (as explained in the installation section of the manual).
+
+import "ions.lt"  # <- This defines the ions "NaIon" and "ClIon".
+
+# Periodic boundary conditions:
+write_once("Data Boundary") {
+   0.0  34.50  xlo xhi
+   0.0  34.50  ylo yhi
+   0.0  34.50  zlo zhi
+}
+
+
+# The next command generates a (rather dense) cubic lattice with
+# spacing 3.45 Angstroms. (The pressure must be equilibrated later.)
+
+wat  = new SPCE [10].move(0.00, 0.00, 3.45) 
+                [10].move(0.00, 3.45, 0.00) 
+                [10].move(3.45, 0.00, 0.00)
+
+# We now create a 2x2x2 lattice of Na+ and Cl- ions:
+
+na = new NaIon [2].move(0,0,17.25) 
+               [2].move(0,17.25,0)
+               [2].move(17.25,0,0)
+
+
+cl = new ClIon [2].move(0,0,17.25) 
+               [2].move(0,17.25,0)
+               [2].move(17.25,0,0)
+
+na[*][*][*].move(5.175,5.175,5.6)
+cl[*][*][*].move(12.075,12.075,12.5)
+
+# (The (5.175,5.175,5.175) and (12.075,12.075,12.075) translational shifts
+#  prevent the Na and Cl ions from overlapping
+#  with the water molecules or each other.)
+
+
+# Comment:  Fortunately the ions and the water in this example share the 
+# same force-field styles (so their was no need to use "hybrid" styles).
+# If this were not the case, you might need to add something like this.
+#
+# write_once("In Init") {
+#   # -- Styles for the combined system (overrides earlier settings) --
+#   pair_style   hybrid lj/charmm/coul/long 9.0 10.0 10.0 NEWPAIRSTYLE
+#   bond_style   hybrid harmonic NEWBONDSTYLE
+#   angle_style  hybrid harmonic NEWANGLESTYLE
+# }
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/run.in.npt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/run.in.npt
new file mode 100644
index 0000000000..9bd2f15f46
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/run.in.npt
@@ -0,0 +1,48 @@
+# PREREQUISITES:
+#
+#     You must use moltemplate.sh to create 3 files:
+#        system.data  system.in.init  system.in.settings
+#     (See README_setup.sh for details.)
+
+# ------------------------------- Initialization Section --------------------
+
+include         system.in.init
+
+# ------------------------------- Atom Definition Section -------------------
+
+read_data       system.data
+
+# ------------------------------- Settings Section --------------------------
+
+include         system.in.settings
+
+# ------------------------------- Run Section -------------------------------
+
+
+# -- minimization protocol --
+
+# Note: The minimization step is not necessary in this example.  However
+#       in general, it's always a good idea to minimize the system beforehand.
+# fShakeSPCE was defined in system.in.settings. It is incompatible with "minimize".
+unfix         fShakeSPCE
+minimize 1.0e-3 1.0e-5 100000 400000
+# Now read "system.in.settings" in order to redefine fShakeSPCE again:
+include       system.in.settings
+
+# -- simulation protocol --
+
+
+timestep        1.0
+dump            1 all custom 200 traj_npt.lammpstrj id mol type x y z ix iy iz
+fix             fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
+thermo          100
+
+run             10000
+
+# Now that the system's temperature has become more equilibrated,
+# we can increase the timestep:
+
+timestep        2.0
+run		50000
+
+write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/run.in.nvt
new file mode 100644
index 0000000000..fb0642332f
--- /dev/null
+++ b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/run.in.nvt
@@ -0,0 +1,58 @@
+# PREREQUISITES:
+#
+#   1) You must use moltemplate.sh to create 3 files:
+#        system.data  system.in.init  system.in.settings
+#     (See README_setup.sh for details.)
+#   2) You must equilibrate the system beforehand using "run.in.npt".
+#      This will create the file "system_after_npt.data" which this file reads.
+#      (Note: I have not verified that this equilibration protocol works well.)
+
+# ------------------------------- Initialization Section --------------------
+
+include         system.in.init
+
+# ------------------------------- Atom Definition Section -------------------
+
+# Read the coordinates generated by an earlier NPT simulation
+
+read_data       system_after_npt.data
+
+
+# (The "write_restart" and "read_restart" commands were buggy in 2012, 
+#  but they should work also.  I prefer "write_data" and "read_data".)
+
+# ------------------------------- Settings Section --------------------------
+
+include         system.in.settings
+
+# ------------------------------- Run Section -------------------------------
+
+
+# -- minimization protocol --
+# Note: If you are reading the restart file instead of the data file, 
+#       then you should not need to minimize the system beforehand..
+# fShakeSPCE was defined in system.in.settings.
+# (It is incompatible with "minimize".)
+unfix         fShakeSPCE
+minimize 1.0e-5 1.0e-7 100000 400000
+# Now read "system.in.settings" in order to redefine fShakeSPCE again:
+include       system.in.settings
+
+# -- simulation protocol --
+
+
+
+timestep        1.0
+dump            1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
+fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
+thermo          500
+
+run		10000
+
+# Now that the system's temperature has become more equilibrated,
+# we can increase the timestep:
+
+timestep        2.0
+run		50000
+
+write_data  system_after_nvt.data
diff --git a/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README.TXT
new file mode 100644
index 0000000000..33eeddda6e
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README.TXT
@@ -0,0 +1,28 @@
+# -------- REQUIREMENTS: ---------
+# 1) This example requires the "MANYBODY" package.
+#    As of 2012-9, it is included by default, but this may change in the future.
+#    If lammps complains of a missing pair style enter "make yes-MANYBODY"
+#    into the shell before compiling lammps.  For details see:
+#   http://lammps.sandia.gov/doc/Section_start.html#start_3
+This is a relatively complex example containing two different types of
+molecules, and a hybrid of Lennard-Jones and 3-body SW "pair" styles.
+
+The cyclododecane molecule uses the 
+TraPPE force field for hydrocarbon chains.  
+The parameters for the TraPPE force field are
+in a file named "trappe1998.lt" which should be
+located in the MOLTEMPLATE_PATH.
+(See moltemplate installation instructions.)
+
+The water solvent is implemented using the 3-body single-particle 
+coarse-grained "mW" water model:
+Molinero, V. and Moore, E.B., J. Phys. Chem. B 2009, 113, 4008-4016
+
+More detailed instructions on how to build LAMMPS input files and 
+run a short simulation are provided in other README files.
+
+step 1)
+README_setup.sh
+
+step 2)
+README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README_run.sh
new file mode 100755
index 0000000000..8220a755c4
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README_run.sh
@@ -0,0 +1,31 @@
+# --- Running LAMMPS ---
+#  -- Prerequisites: --
+# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
+# input scripts which link to the input scripts and data files
+# you hopefully have created earlier with moltemplate.sh:
+#   system.in.init, system.in.settings, system.data, system.in.sw
+# If not, carry out the instructions in "README_setup.sh".
+#
+#  -- Instructions: --
+# If "lmp_linux" is the name of the command you use to invoke lammps,
+# then you would run lammps on these files this way:
+
+
+lmp_linux -i run.in.npt  # minimization and simulation at constant pressure
+lmp_linux -i run.in.nvt  # minimization and simulation at constant volume
+
+#(Note: The constant volume simulation lacks pressure equilibration. These are
+#       completely separate simulations. The results of the constant pressure
+#       simulation are ignored when beginning the simulation at constant volume.
+#       This can be fixed.  Read "run.in.nvt" for equilibration instructions.)
+
+
+
+
+
+
+
+# If you have compiled the MPI version of lammps, you can run lammps in parallel
+#mpirun -np 4 lmp_linux -i run.in.npt
+#mpirun -np 4 lmp_linux -i run.in.nvt
+# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README_setup.sh
new file mode 100755
index 0000000000..cb4d908984
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README_setup.sh
@@ -0,0 +1,25 @@
+
+
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+  # run moltemplate
+
+  moltemplate.sh -a "@atom:/WatMW/mW 1" system.lt
+
+  # Here we just want to make sure that the "mW" atom type is assigned to 
+  # number "1".  It should be by default, so usually you can leave out 
+  #    -a "@atom:/WatMW/mW 1".
+
+  # This will generate various files with names ending in *.in* and *.data. 
+  # These files are the input files directly read by LAMMPS.  Move them to 
+  # the parent directory (or wherever you plan to run the simulation).
+
+  mv -f system.in* system.data ../
+
+  # Optional:
+  # The "./output_ttree/" directory is full of temporary files generated by 
+  # moltemplate.  They can be useful for debugging, but are usually thrown away.
+  rm -rf output_ttree/
+
+cd ../
diff --git a/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README_visualize.txt
new file mode 100644
index 0000000000..019afc1444
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README_visualize.txt
@@ -0,0 +1,87 @@
+
+ ------- To view a lammps trajectory in VMD --------
+
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.  
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu  Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+   topo readlammpsdata system.data full
+   animate write psf system.psf
+
+2) 
+
+Later, to Load a trajectory in VMD:
+
+  Start VMD
+  Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+  (Don't close the window yet.)
+ -Browse to select the trajectory file.
+  If necessary, for "file type" select: "LAMMPS Trajectory"
+  Load it.
+
+   ----  A note on trajectory format: -----
+If the trajectory is a DUMP file, then make sure the it contains the
+information you need for pbctools (see below.  I've been using this 
+command in my LAMMPS scripts to create the trajectories:
+
+  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
+
+It's a good idea to use an atom_style which supports molecule-ID numbers 
+so that you can assign a molecule-ID number to each atom.  (I think this 
+is needed to wrap atom coordinates without breaking molecules in half.)
+
+Of course, you don't have to save your trajectories in DUMP format, 
+(other formats like DCD work fine)  I just mention dump files 
+because these are the files I'm familiar with.
+
+3) -----  Wrap the coordinates to the unit cell
+          (without cutting the molecules in half)
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu  Extensions->Tk Console
+d) Try entering these commands:
+
+    pbc wrap -compound res -all
+    pbc box
+
+    ----- Optional ----
+    Sometimes the solvent or membrane obscures the view of the solute.
+    It can help to shift the location of the periodic boundary box 
+    To shift the box in the y direction (for example) do this:
+
+    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
+    pbc box -shiftcenterrel {0.0 0.15 0.0}
+
+    Distances are measured in units of box-length fractions, not Angstroms.
+
+    Alternately if you have a solute whose atoms are all of type 1, 
+    then you can also try this to center the box around it:
+
+    pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+4) 
+    You should check if your periodic boundary conditions are too small.
+    To do that:
+       select Graphics->Representations menu option
+       click on the "Periodic" tab, and 
+       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
+
+5) Optional: If you like, change the atom types in the PSF file so 
+   that VMD recognizes the atom types, use something like:
+
+sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
+sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
+sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
+
+(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/images/cyclododecane+watMW_t=0ps_LR.jpg b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/images/cyclododecane+watMW_t=0ps_LR.jpg
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diff --git a/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/README.sh b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/README.sh
new file mode 100755
index 0000000000..97b9f577d9
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/README.sh
@@ -0,0 +1,11 @@
+# Use this command to generate the LAMMPS input files:
+
+moltemplate.sh -a "@atom:/WatMW/mW 1" system.lt
+
+# The -a argument insures that the "mW" atom type is assigned to "1".
+# (This is necessary for the pair_coeff command to work.
+#  See system.lt for details.)
+
+# Note: To get rid of the annoying "atom_style unspecified warnings, 
+# use the "-atomstyle" command line argument, as in:
+# moltemplate.sh -atomstyle full  -a "@atom:/WatMW/mW 1" system.lt
diff --git a/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/cyclododecane.lt b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/cyclododecane.lt
new file mode 100644
index 0000000000..ceaa1c69d8
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/cyclododecane.lt
@@ -0,0 +1,55 @@
+import "trappe1998.lt"
+
+# The "trappe1998.lt" file is usually located in $MOLTEMPLATE_PATH (and is 
+# distributed with moltemplate. See the "Installation" section in the manual.)
+# It contains definitions of the atoms "CH2", "CH3", and "CH4", as well
+# as "saturated" bonds, and the parameters for (bonded/nonbonded)
+# interactions between these atoms (all enclosed within the "TraPPE" namespace).
+
+
+Cyclododecane {
+
+  write('Data Atoms') {
+    $atom:C1 $mol:. @atom:TraPPE/CH2  0.0  0.00000 2.94118 0.0
+    $atom:C2 $mol:. @atom:TraPPE/CH2  0.0  0.00000 2.54714 1.47059
+    $atom:C3 $mol:. @atom:TraPPE/CH2  0.0  0.00000 1.47059 2.54714
+    $atom:C4 $mol:. @atom:TraPPE/CH2  0.0  0.00000 0.0 2.94118
+    $atom:C5 $mol:. @atom:TraPPE/CH2  0.0  0.00000 -1.47059 2.54714
+    $atom:C6 $mol:. @atom:TraPPE/CH2  0.0  0.00000 -2.54714 1.47059
+    $atom:C7 $mol:. @atom:TraPPE/CH2  0.0  0.00000 -2.94118 0.0
+    $atom:C8 $mol:. @atom:TraPPE/CH2  0.0  0.00000 -2.54714 -1.47059
+    $atom:C9 $mol:. @atom:TraPPE/CH2  0.0  0.00000 -1.47059 -2.54714
+    $atom:C10 $mol:. @atom:TraPPE/CH2  0.0  0.00000 -0.0 -2.94118
+    $atom:C11 $mol:. @atom:TraPPE/CH2  0.0  0.00000 1.47059 -2.54714
+    $atom:C12 $mol:. @atom:TraPPE/CH2  0.0  0.00000 2.54714 -1.47059
+  }
+
+  #  The "." in "$mol:." refers to the current object's molecule ID,
+  #  and "@atom:TraPPE/CH2" refers to the "CH2" atom-type defined in TraPPE
+
+  write('Data Bonds') {
+    $bond:bond1 @bond:TraPPE/saturated $atom:C1 $atom:C2
+    $bond:bond2 @bond:TraPPE/saturated $atom:C2 $atom:C3
+    $bond:bond3 @bond:TraPPE/saturated $atom:C3 $atom:C4
+    $bond:bond4 @bond:TraPPE/saturated $atom:C4 $atom:C5
+    $bond:bond5 @bond:TraPPE/saturated $atom:C5 $atom:C6
+    $bond:bond6 @bond:TraPPE/saturated $atom:C6 $atom:C7
+    $bond:bond7 @bond:TraPPE/saturated $atom:C7 $atom:C8
+    $bond:bond8 @bond:TraPPE/saturated $atom:C8 $atom:C9
+    $bond:bond9 @bond:TraPPE/saturated $atom:C9 $atom:C10
+    $bond:bond10 @bond:TraPPE/saturated $atom:C10 $atom:C11
+    $bond:bond11 @bond:TraPPE/saturated $atom:C11 $atom:C12
+    $bond:bond12 @bond:TraPPE/saturated $atom:C12 $atom:C1
+  }
+
+} # Cyclododecane
+
+
+# coordinates in the "Data Atoms" section generated by this python code:
+# from math import *
+# bond_length=1.54
+# N=12
+# R=(N*bond_length)/(2*pi)
+# for i in range(0,N):
+#     print('$atom:C'+str(i+1)+' $mol:... @atom:TraPPE/CH2  0.0  0.00000 '+
+#           str(round(R*cos(i*2*pi/N),5))+' '+str(round(R*sin(i*2*pi/N),5)))
diff --git a/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/system.lt
new file mode 100644
index 0000000000..4a7063491b
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/system.lt
@@ -0,0 +1,62 @@
+# This is a relatively complex example containing two different types of
+# molecules, and a hybrid of Lennard-Jones and 3-body SW "pair" styles.
+
+import "watmw.lt"
+import "cyclododecane.lt"
+
+write_once("Data Boundary") {
+  0.000000   48.000 xlo xhi
+  0.000000   48.000 ylo yhi
+  0.000000   48.000 zlo zhi
+}
+
+wat = new WatMW [12].move(0, 0, 4.0)
+                [12].move(0, 4.0, 0) 
+                [12].move(4.0, 0, 0)
+
+cyclododecane = new Cyclododecane [4].move(0, 0, 12.0)
+                                  [4].move(0, 12.0, 0)
+                                  [4].move(12.0, 0, 0)
+
+# (Move them by (6.0,6.0,6.0) to avoid overlap with the water.)
+cyclododecane[*][*][*].move(6.0,6.0,6.0)
+
+write_once("In Init") {
+  # -- Tell LAMMPS we want to use two different pair styles 
+  # -- (This overrides earlier settings.)
+  pair_style   hybrid  sw  lj/charmm/coul/charmm 9.0 11.0 9.0 11.0
+}
+
+
+write_once("In Settings") {
+  # -- Now indicate which atom type(s) are simulated using the "sw" pair style 
+  # -- In this case only one of the atom types is used (the mW water "atom").
+
+  pair_coeff    * * sw system.in.sw mW NULL NULL NULL
+
+  # -- Unfortunately LAMMPS itself does not understand molemlate syntax, so
+  # -- the atoms are identified by order in the list, not by name.  (The "mW" 
+  # -- refers to to an identifier in the system.in.sw file, not watmw.lt.)
+  # -- This command says that the first atom type corresponds to the "mW"
+  # -- atom in system.in.sw, and to ignore the remaining three atom types
+  # -- (correspond to the CH2, CH3, CH4 atom types defined in trappe1998.lt.
+  # --  We don't want to use the "sw" force field for interactions involving 
+  # --  these atom types, so we put "NULL" there.)
+  # -- Note: For this to work, you should probably run moltemplate this way:
+  # --     moltemplate.sh -a "@atom:WatMW/mW 1" system.lt
+  # -- This assigns the atom type named @atom:WatMW/mW to 1  (the first atom)
+}
+
+
+
+# -- Somewhere we must eventually define interactions 
+# -- between atoms from different molecule types
+
+write_once("In Settings") {
+  pair_coeff @atom:WatMW/mW @atom:TraPPE/CH2 lj/charmm/coul/charmm 0.11914784667210733 3.558
+  pair_coeff @atom:WatMW/mW @atom:TraPPE/CH3 lj/charmm/coul/charmm 0.17390830404497651 3.458
+  pair_coeff @atom:WatMW/mW @atom:TraPPE/CH4 lj/charmm/coul/charmm 0.21371654257637612 3.448
+}
+
+
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/trappe1998.lt b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/trappe1998.lt
new file mode 100644
index 0000000000..9bcc80cb1c
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/trappe1998.lt
@@ -0,0 +1,50 @@
+# This file stores complete LAMMPS data for the TraPPE model of saturated
+# hydrocarbon chains.  In this "united-atom" model, each methyl group is 
+# represented by a single atom.  Forces between "atoms" are taken from the 
+# TraPPE force-field. (J Phys Chem B, 1998, volume 102, pp.2569-2577)
+
+TraPPE {
+
+  write_once("In Init") {
+    # -- Default styles for "TraPPE" --
+    units           real
+    atom_style      full
+    # (Hybrid force field styles were used for portability.)
+    bond_style      hybrid harmonic
+    angle_style     hybrid harmonic
+    dihedral_style  hybrid opls
+    improper_style  none
+    pair_style      hybrid lj/charmm/coul/charmm 9.0 11.0 9.0 11.0
+    pair_modify     mix arithmetic
+    special_bonds   lj 0.0 0.0 0.0
+  }
+
+  write_once("Data Masses") {
+    @atom:CH2 14.1707
+    @atom:CH3 15.2507
+    @atom:CH4 16.3307
+  }
+
+  write_once("Data Angles By Type") {
+    @angle:backbone @atom:CH? @atom:CH? @atom:CH? @bond:saturated @bond:saturated
+  }
+
+  write_once("Data Dihedrals By Type") {
+    @dihedral:backbone @atom:CH? @atom:CH? @atom:CH? @atom:CH? @bond:saturated @bond:saturated @bond:saturated
+  }
+
+  write_once("In Settings") {
+    pair_coeff @atom:CH2 @atom:CH2 lj/charmm/coul/charmm 0.091411522 3.95
+    pair_coeff @atom:CH3 @atom:CH3 lj/charmm/coul/charmm 0.194746286 3.75
+    pair_coeff @atom:CH4 @atom:CH4 lj/charmm/coul/charmm 0.294106636 3.73
+    bond_coeff     @bond:saturated    harmonic   120.0   1.54
+    angle_coeff    @angle:backbone    harmonic   62.0022 114
+    dihedral_coeff @dihedral:backbone opls 1.411036 -0.271016 3.145034 0.0
+  }
+
+  write_once("In Settings") {
+    group TraPPE type @atom:CH2 @atom:CH3 @atom:CH4
+  }
+
+}  # class TraPPE
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/version_more_comments/system.lt b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/version_more_comments/system.lt
new file mode 100644
index 0000000000..34bdfead77
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/version_more_comments/system.lt
@@ -0,0 +1,80 @@
+# This is a relatively complex example containing two different types of
+# molecules, and a hybrid of Lennard-Jones and 3-body SW "pair" styles.
+
+import "watmw.lt"
+import "cyclododecane.lt"
+
+write_once("Data Boundary") {
+  0.000000   48.000 xlo xhi
+  0.000000   48.000 ylo yhi
+  0.000000   48.000 zlo zhi
+}
+
+wat = new WatMW [12].move(0, 0, 4.0)
+                [12].move(0, 4.0, 0) 
+                [12].move(4.0, 0, 0)
+
+cyclododecane = new Cyclododecane [4].move(0, 0, 12.0)
+                                  [4].move(0, 12.0, 0)
+                                  [4].move(12.0, 0, 0)
+
+# (Move them by (6.0,6.0,6.0) to avoid overlap with the water.)
+cyclododecane[*][*][*].move(6.0,6.0,6.0)
+
+write_once("In Init") {
+  # -- Tell LAMMPS we want to use two different pair styles 
+  # -- (This overrides earlier settings.)
+  pair_style   hybrid  sw  lj/charmm/coul/charmm 9.0 11.0 9.0 11.0
+}
+
+
+
+write_once("In Settings") {
+  # -- Now indicate which atom type(s) are simulated using the "sw" pair style 
+  # -- In this case only one of the atom types is used (the mW water "atom").
+
+  pair_coeff    * * sw system.in.sw mW NULL NULL NULL
+
+  # -- Unfortunately LAMMPS itself does not understand molemlate syntax, so
+  # -- the atoms are identified by order in the list, not by name.  (The "mW" 
+  # -- refers to to an identifier in the system.in.sw file, not watmw.lt.)
+  # -- This command says that the first atom type corresponds to the "mW"
+  # -- atom in system.in.sw, and to ignore the remaining three atom types
+  # -- (correspond to the CH2, CH3, CH4 atom types defined in trappe1998.lt.
+  # --  We don't want to use the "sw" force field for interactions involving 
+  # --  these atom types, so we put "NULL" there.)
+  #
+  # For this to work, the first atom type (assigned to "1")
+  # must refer to the "mW" atom type (defined in watmw.lt). 
+  # (This is why we included "watmw.lt" first, to insure that the
+  #  atom counters in WatMW are assinged first, starting with 1.)
+  # Alternately we can further insure that this happens, it's
+  # a good idea to run moltemplate.sh using the "-a" argument:
+  #     moltemplate.sh -a "@atom:/WatMW/mW 1" system.lt
+  # This assigns the atom type named @atom:/WatMW/mW to 1
+}
+
+
+
+
+# -- Somewhere we must eventually define interactions 
+# -- between atoms from different molecule types
+# -- Now define interactions between DIFFERENT molecules
+#    Note: In the SPC/E model, the epsilon,sigma parameters for water is 0.1553
+#    3.166. As a crude guess, I chose the LJ parameters for the interaction 
+#    between water & the CH2,CH3,CH4 atoms using Lorentz-Berthelot mixing rules
+
+write_once("In Settings") {
+  pair_coeff @atom:WatMW/mW @atom:TraPPE/CH2 lj/charmm/coul/charmm 0.11914784667210733 3.558
+  pair_coeff @atom:WatMW/mW @atom:TraPPE/CH3 lj/charmm/coul/charmm 0.17390830404497651 3.458
+  pair_coeff @atom:WatMW/mW @atom:TraPPE/CH4 lj/charmm/coul/charmm 0.21371654257637612 3.448
+}
+
+
+
+
+
+
+
+
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/watmw.lt b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/watmw.lt
new file mode 100644
index 0000000000..c7aaecebbc
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/watmw.lt
@@ -0,0 +1,54 @@
+# This file stores LAMMPS data for the "mW" water model.
+# (Molinero, V. and Moore, E.B., J. Phys. Chem. B 2009, 113, 4008-4016)
+#
+# In this model, each water molecule is represented by a single "mW" particle.
+# These particles interact with their neighbors via 3-body Stillinger-Weber 
+# forces whose parameters are tuned to mimic directional hydrogen-bonding
+# in liquid water (as well as hexagonal ice, type II ice, and
+# low-density super-cooled liquid/amorphous water phases).
+
+WatMW {
+  write("Data Atoms") {
+    $atom:mW $mol:. @atom:mW 0.0  0.0 0.0 0.0
+  }
+
+  write_once("Data Masses") {
+    @atom:mW 18.02
+  }
+
+  write_once("system.in.sw") {
+  mW mW mW 6.189 2.3925 1.8 23.15 1.2 -0.333333333 7.049556277 0.602224558 4 0 0
+  }
+
+  write_once("In Init") {
+    # -- Default styles for "WatMW" --
+    units           real
+    pair_style      sw
+  }
+
+  write_once("In Settings") {
+    # --Now indicate which atom type(s) are simulated using the "sw" pair style 
+    # -- In this case only one of the atom types is used (the mW water "atom").
+
+    pair_coeff    * * sw system.in.sw mW NULL NULL NULL
+
+    # -- Unfortunately LAMMPS itself does not understand molemlate syntax, so
+    # -- the atoms are identified by order in the list, not by name.  (The "mW" 
+    # -- refers to to an identifier in the system.in.sw file, not watmw.lt.)
+    # -- This command says that the first atom type corresponds to the "mW"
+    # -- atom in system.in.sw, and to ignore the remaining three atom types
+    # -- (correspond to the CH2, CH3, CH4 atom types defined in trappe1998.lt.
+    # --  We don't want to use the "sw" force field for interactions involving 
+    # --  these atom types, so we put "NULL" there.)
+    # -- Note: For this to work, you should probably run moltemplate this way:
+    # --     moltemplate.sh -a "@atom:WatMW/mW 1" system.lt
+    # -- This assigns the atom type named @atom:WatMW/mW to 1  (the first atom)
+  }
+
+  # -- optional --
+
+  write_once("In Settings") {
+    group WatMW type @atom:mW  #(Atoms of this type belong to the "WatMW" group)
+  }
+
+} # WatMW
diff --git a/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/run.in.npt b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/run.in.npt
new file mode 100644
index 0000000000..544daee70d
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/run.in.npt
@@ -0,0 +1,61 @@
+# run.in.npt
+#
+# --  Usage  --
+#
+# lmp_linux -i run.in.npt
+# (assuming lmp_linux is the name of your lammps binary)
+#
+# --  Prerequisite Input Files:  --
+#   systen.data, system.in.init, system.in.settings, system.in.sw
+#
+# You can generate these files with this command:
+#   moltemplate.sh -a "@atom:/WatMW/mW 1" system.lt
+# ---------------------------------
+
+# ----- Init Section -----
+
+
+include system.in.init
+
+
+# ----- Atom Definition Section -----
+
+
+read_data system.data
+
+
+# ----- Settings Section -----
+
+
+include system.in.settings
+
+
+# ----- Run Section -----
+
+
+
+# -- minimization protocol --
+
+# Note: The minimization step is not necessary in this example.  However
+#       in general, it's always a good idea to minimize the system beforehand.
+
+minimize 1.0e-5 1.0e-7 100000 400000
+
+
+# -- simulation protocol --
+
+
+timestep        2.0  # <- This can be increased to 5.0 or 10.0 for bulk water
+dump            1 all custom 500 traj_npt.lammpstrj id mol type x y z ix iy iz
+fix             fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
+
+
+thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
+thermo          500  # time interval for printing out "thermo" data
+
+run             200000
+
+write_data   system_after_npt.data
+
+# (The "write_restart" and "read_restart" commands were buggy in 2012, 
+#  but they should work also.)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/run.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/run.in.nvt
new file mode 100644
index 0000000000..4a74ecd318
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/run.in.nvt
@@ -0,0 +1,81 @@
+# PREREQUISITES:
+#
+#   1) You must use moltemplate.sh to create 3 files:
+#        system.data  system.in.init  system.in.settings
+#      (See README_setup.sh for details.)
+#   2) You must equilibrate the system beforehand using "run.in.npt".
+#      This will create the file "system_after_npt.data" which this file reads.
+#      (Note: I have not verified that this equilibration protocol works well.)
+
+# run.in.nvt
+#
+# --  Usage  --
+#
+# lmp_g++ -i run.in.nvt
+# (assuming lmp_g++ is the name of your lammps binary)
+#
+# --  Prerequisite Input Files:  --
+#   systen.data, system.in.init, system.in.settings, system.in.sw
+#   system_after_npt.data
+#
+# You can generate these files using this procedure
+#
+#   moltemplate.sh -a "@atom:/WatMW/mW 1" system.lt
+#
+#   lmp_linux -i run.in.npt
+
+# ---------------------------------
+
+
+# -- init section --
+
+
+include system.in.init
+
+
+
+# -- atom definition section --
+
+
+# Read the coordinates generated by an earlier NPT simulation
+
+read_data       system_after_npt.data
+
+# (The "write_restart" and "read_restart" commands were buggy in 2012, 
+#  but they should work also.  I prefer "write_data" and "read_data".)
+
+
+# -- settings section --
+
+
+include system.in.settings
+
+
+# -- run section --
+
+
+timestep        2.0
+dump            1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz
+dump            2 TraPPE custom 1000 traj_alkane_nvt.lammpstrj id mol type x y z ix iy iz
+fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
+
+# The following commands are useful if you want to calculate the distribution 
+# of alkane-chain radius-of-gyration at a given temperature & pressure.
+#compute cRg TraPPE gyration
+#variable vRg equal c_cRg
+#compute cPE all pe
+#variable vPE equal c_cPE
+#fix FprintPE all print 1000 "${vPE}" file U.dat 
+#fix FprintRg all print 1000 "${vRg}" file Rg.dat 
+
+thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
+thermo          1000  # time interval for printing out "thermo" data
+#thermo_modify  flush yes
+
+restart         100000  restart_nvt
+
+run		1000000
+
+write_data  system_after_nvt.data
+
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/README.TXT
new file mode 100644
index 0000000000..f9a4fe3f68
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/README.TXT
@@ -0,0 +1,15 @@
+
+This example of the formation of a coarse-grained DPPC lipid-bilayer uses the
+Martini force-field v2.0 (2013-10), was provided by Saeed Momeni Bashusqeh.
+In this example, the initial coordinates are generated by PACKMOL.
+If you prefer, there is also an example of a Martini DPPC bilayer
+which has been preassembled using moltemplate commands.
+(That example does not require PACKMOL.)
+
+step 1)
+To build the files which LAMMPS needs, follow the instructions in:
+README_setup.sh
+
+step 2)
+To run LAMMPS with these files, follow these instructions:
+README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/README_run.sh
new file mode 100755
index 0000000000..edb6b2698b
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/README_run.sh
@@ -0,0 +1,21 @@
+# --- Running LAMMPS ---
+# -------- PREREQUISITES: --------
+# The 2 files "run.in.min", "run.in.npt", and "run.in.nvt" are LAMMPS 
+# input scripts which link to the input scripts and data files
+# you hopefully have created earlier with moltemplate.sh:
+#   system.in.init, system.in.settings, system.data
+# If not, carry out the instructions in "README_setup.sh".
+#
+#  -- Instructions: --
+# If "lmp_linux" is the name of the command you use to invoke lammps,
+# then you would run lammps on these files this way:
+
+
+lmp_linux -i run.in.min     # minimization
+lmp_linux -i run.in.npt     # simulation at constant pressure
+lmp_linux -i run.in.nvt     # simulation at constant volume
+
+# If you have compiled the MPI version of lammps, you can run lammps in parallel
+#mpirun -np 4 lmp_linux -i run.in.npt
+#mpirun -np 4 lmp_linux -i run.in.nvt
+# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/README_setup.sh
new file mode 100755
index 0000000000..88ebec9f49
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/README_setup.sh
@@ -0,0 +1,32 @@
+# -------- REQUIREMENTS: ---------
+#  You must define your MOLTEMPLATE_PATH environment variable
+#  and set it to the "common" subdirectory of your moltemplate distribution.
+#  (See the "Installation" section in the moltemplate manual.)
+
+# Create the coordinates of the atoms using PACKMOL
+cd packmol_files
+
+  packmol < mix_lipids+water.inp
+  mv -f system.xyz ../moltemplate_files/
+
+cd ..
+
+
+
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+  # run moltemplate
+
+  moltemplate.sh -xyz system.xyz system.lt
+
+  # This will generate various files with names ending in *.in* and *.data. 
+  # Move them to the directory where you plan to run LAMMPS (in this case "../")
+  mv -f system.data system.in* ../
+
+  # Optional:
+  # The "./output_ttree/" directory is full of temporary files generated by 
+  # moltemplate.  They can be useful for debugging, but are usually thrown away.
+  rm -rf output_ttree/
+
+cd ../
diff --git a/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/README_visualize.txt
new file mode 100644
index 0000000000..587b800448
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/README_visualize.txt
@@ -0,0 +1,87 @@
+
+ ------- To view a lammps trajectory in VMD --------
+
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.  
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu  Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+   topo readlammpsdata system.data full
+   animate write psf system.psf
+
+2) 
+
+Later, to Load a trajectory in VMD:
+
+  Start VMD
+  Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+  (Don't close the window yet.)
+ -Browse to select the trajectory file.
+  If necessary, for "file type" select: "LAMMPS Trajectory"
+  Load it.
+
+   ----  A note on trajectory format: -----
+If the trajectory is a DUMP file, then make sure the it contains the
+information you need for pbctools (see below.  I've been using this 
+command in my LAMMPS scripts to create the trajectories:
+
+  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
+
+It's a good idea to use an atom_style which supports molecule-ID numbers 
+so that you can assign a molecule-ID number to each atom.  (I think this 
+is needed to wrap atom coordinates without breaking molecules in half.)
+
+Of course, you don't have to save your trajectories in DUMP format, 
+(other formats like DCD work fine)  I just mention dump files 
+because these are the files I'm familiar with.
+
+3) -----  Wrap the coordinates to the unit cell
+          (without cutting the molecules in half)
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu  Extensions->Tk Console
+d) Try entering these commands:
+
+    pbc wrap -compound res -all
+    pbc box
+
+    ----- Optional ----
+    Sometimes the solvent or membrane obscures the view of the solute.
+    It can help to shift the location of the periodic boundary box 
+    To shift the box in the y direction (for example) do this:
+
+    pbc wrap -compound res -all -shiftcenterrel {0.0 0.0 -0.5}
+    pbc box -shiftcenterrel {0.0 0.0 -0.5} -style tubes -width 0.75
+
+    Distances are measured in units of box-length fractions, not Angstroms.
+
+    Alternately if you have a solute whose atoms are all of type 1, 
+    then you can also try this to center the box around it:
+
+    pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+4) 
+    You should check if your periodic boundary conditions are too small.
+    To do that:
+       select Graphics->Representations menu option
+       click on the "Periodic" tab, and 
+       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
+
+5) Optional: If you like, change the atom types in the PSF file so 
+   that VMD recognizes the atom types, use something like:
+
+sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
+sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
+sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
+
+(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/images/DPPC_martini_LR.jpg b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/images/DPPC_martini_LR.jpg
new file mode 100644
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diff --git a/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/moltemplate_files/lipid.lt b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/moltemplate_files/lipid.lt
new file mode 100644
index 0000000000..3507a6035e
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/moltemplate_files/lipid.lt
@@ -0,0 +1,79 @@
+DPPC {
+
+  write_once("In Init") {
+    units           real
+    atom_style      full
+    bond_style      hybrid harmonic
+    angle_style     hybrid cosine/squared 
+    dihedral_style  none
+    improper_style  none
+    #pair_style      hybrid lj/gromacs/coul/gromacs 9 12 0.000001 12  
+    pair_style      hybrid lj/gromacs/coul/gromacs 9 12 0.000001 12
+    special_bonds   lj/coul 0 1 1
+    dielectric      15
+    neigh_modify    every 10
+  }
+
+  write("Data Atoms") {
+    $atom:1  $mol:. @atom:Q0  1.0  9.09   9.83   0.75 
+    $atom:2  $mol:. @atom:Qa -1.0  5.68   7.31   0.00
+    $atom:3  $mol:. @atom:Na  0.0  5.50   5.61   3.28
+    $atom:4  $mol:. @atom:Na  0.0  6.65   2.22   3.04
+    $atom:5  $mol:. @atom:C1  0.0  5.15   7.65   7.06
+    $atom:6  $mol:. @atom:C1  0.0  7.91   7.17   10.54
+    $atom:7  $mol:. @atom:C1  0.0  9.24   8.25   14.96
+    $atom:8  $mol:. @atom:C1  0.0  12.19  11.75  16.38
+    $atom:9  $mol:. @atom:C1  0.0  5.52   1.61   7.40
+    $atom:10 $mol:. @atom:C1  0.0  6.53   2.26   12.25
+    $atom:11 $mol:. @atom:C1  0.0  3.51   1.81   16.01
+    $atom:12 $mol:. @atom:C1  0.0  0.00   0.00   18.19
+  }
+  write("Data Bonds") {
+    $bond:b1    @bond:Bo   $atom:1  $atom:2
+    $bond:b2    @bond:Bo   $atom:2  $atom:3
+    $bond:b3    @bond:Short $atom:3  $atom:4
+    $bond:b4    @bond:Bo   $atom:3  $atom:5
+    $bond:b5    @bond:Bo   $atom:5  $atom:6
+    $bond:b6    @bond:Bo   $atom:6  $atom:7
+    $bond:b7    @bond:Bo   $atom:7  $atom:8
+    $bond:b8    @bond:Bo   $atom:4  $atom:9
+    $bond:b9    @bond:Bo   $atom:9  $atom:10
+    $bond:b10   @bond:Bo   $atom:10 $atom:11
+    $bond:b11   @bond:Bo   $atom:11 $atom:12
+  }
+  write("Data Angles") {
+    $angle:a1   @angle:An1  $atom:1   $atom:2   $atom:3
+    $angle:a2   @angle:An2  $atom:2   $atom:3   $atom:5
+    $angle:a3   @angle:An2  $atom:2   $atom:3   $atom:4
+    $angle:a4   @angle:An2  $atom:4   $atom:3   $atom:5
+    $angle:a5   @angle:An1  $atom:3   $atom:4   $atom:9
+    $angle:a6   @angle:An1  $atom:3   $atom:5   $atom:6
+    $angle:a7   @angle:An1  $atom:5   $atom:6   $atom:7
+    $angle:a8   @angle:An1  $atom:6   $atom:7   $atom:8
+    $angle:a9   @angle:An1  $atom:4   $atom:9   $atom:10
+    $angle:a10  @angle:An1  $atom:9   $atom:10  $atom:11
+    $angle:a11  @angle:An1  $atom:10  $atom:11  $atom:12
+  }
+  write_once("Data Masses") {
+    @atom:Q0  72.0
+    @atom:Qa  72.0
+    @atom:Na  72.0
+    @atom:C1  72.0
+  }
+  write_once("In Settings") {
+    pair_coeff @atom:Q0 @atom:Q0 lj/gromacs/coul/gromacs  0.8365200764818 4.7
+    pair_coeff @atom:Q0 @atom:Qa lj/gromacs/coul/gromacs  1.0755258126195 4.7
+    pair_coeff @atom:Q0 @atom:Na lj/gromacs/coul/gromacs  0.9560229445507 4.7
+    pair_coeff @atom:Q0 @atom:C1 lj/gromacs/coul/gromacs  0.4780114722753 6.2
+    pair_coeff @atom:Qa @atom:Qa lj/gromacs/coul/gromacs  1.1950286806883 4.7
+    pair_coeff @atom:Qa @atom:Na lj/gromacs/coul/gromacs  0.9560229445507 4.7
+    pair_coeff @atom:Qa @atom:C1 lj/gromacs/coul/gromacs  0.4780114722753 6.2
+    pair_coeff @atom:Na @atom:Na lj/gromacs/coul/gromacs  0.9560229445507 4.7
+    pair_coeff @atom:Na @atom:C1 lj/gromacs/coul/gromacs  0.6453154875717 4.7
+    pair_coeff @atom:C1 @atom:C1 lj/gromacs/coul/gromacs  0.8365200764818 4.7
+    bond_coeff @bond:Bo           harmonic              1.4937858508604 4.7 
+    bond_coeff @bond:Short        harmonic              1.4937858508604 3.7
+    angle_coeff  @angle:An1       cosine/squared        2.9875717017208 180 
+    angle_coeff  @angle:An2       cosine/squared        2.9875717017208 120 
+  }
+} #DPPC
diff --git a/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/moltemplate_files/system.lt
new file mode 100644
index 0000000000..3339e2738b
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/moltemplate_files/system.lt
@@ -0,0 +1,24 @@
+import "water.lt"
+import "lipid.lt"
+
+# The lipids and water must be listed instantiated in the same order
+# they appear in the packmol_files/mix_lipids+water.inp file:
+
+lipids = new DPPC[300]
+
+waters = new MW[6000]
+
+
+write_once("Data Boundary") {
+  0 100.0 xlo xhi
+  0 100.0 ylo yhi
+  0 100.0 zlo zhi
+}
+
+
+write_once("In Settings") {
+pair_coeff @atom:MW/P4 @atom:DPPC/Q0 lj/gromacs/coul/gromacs 1.3384321223709 4.7
+pair_coeff @atom:MW/P4 @atom:DPPC/Qa lj/gromacs/coul/gromacs 1.3384321223709 4.7
+pair_coeff @atom:MW/P4 @atom:DPPC/Na lj/gromacs/coul/gromacs 0.9560229445507 4.7
+pair_coeff @atom:MW/P4 @atom:DPPC/C1 lj/gromacs/coul/gromacs 0.4780114722753 4.7
+}
diff --git a/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/moltemplate_files/water.lt b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/moltemplate_files/water.lt
new file mode 100644
index 0000000000..c8d850f9cf
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/moltemplate_files/water.lt
@@ -0,0 +1,17 @@
+MW {
+     write_once("In Init") {
+     units           real
+     atom_style      full
+     pair_style      hybrid lj/gromacs/coul/gromacs 9 12 0.000001 12
+  }
+
+  write("Data Atoms") {
+    $atom:1  $mol:. @atom:P4  0  0   0   0 
+  }
+  write_once("Data Masses") {
+    @atom:P4  72.0
+  }
+  write_once("In Settings") {
+    pair_coeff @atom:P4 @atom:P4  lj/gromacs/coul/gromacs  1.1950286806883 4.7
+  }
+} #MW   
diff --git a/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/packmol_files/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/packmol_files/README.TXT
new file mode 100644
index 0000000000..c61369a225
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/packmol_files/README.TXT
@@ -0,0 +1,8 @@
+You can use packmol to create a file containing the atomic coordinates
+for a system of coarse-grained lipids mixed with water using this command:
+
+If it takes too long for packmol to run, try lowering the tolerance.
+(tolerance 2.0 should work)
+
+packmol < mix_lipids+water.inp
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/packmol_files/lipid.xyz b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/packmol_files/lipid.xyz
new file mode 100644
index 0000000000..a576a09f6a
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/packmol_files/lipid.xyz
@@ -0,0 +1,14 @@
+12
+  DPPC
+Q0   9.09   9.83   0.75 
+Qa   5.68   7.31   0.00
+Na   5.50   5.61   3.28
+Na   6.65   2.22   3.04
+C1   5.15   7.65   7.06
+C1   7.91   7.17   10.54
+C1   9.24   8.25   14.96
+C1   12.19  11.75  16.38
+C1   5.52   1.61   7.40
+C1   6.53   2.26   12.25
+C1   3.51   1.81   16.01
+C1   0.00   0.00   18.19
diff --git a/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/packmol_files/mix_lipids+water.inp b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/packmol_files/mix_lipids+water.inp
new file mode 100644
index 0000000000..1bc8a2a9df
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/packmol_files/mix_lipids+water.inp
@@ -0,0 +1,34 @@
+#
+# A mixture of coarse-grained (martini) DPPC (lipid) and water.
+#
+
+# All the atoms from diferent molecules will be separated at least 3.0
+# Anstroms at the solution.
+
+tolerance  3.0      # minimal distance between atoms in different molecules
+                    # (you should also consider changing the "discale" 
+                    #  parameter.  I think discale=1.0 by default.)
+seed       123  # seed for random number generator
+
+# The file type of input and output files is XYZ
+
+filetype xyz
+
+# The name of the output file
+
+output system.xyz
+
+# DPPC (lipid) molecules and water molecules will be put in a box
+# defined by the minimum coordinates x, y and z = 0 0 0. and maximum
+# coordinates 100 100 100.  (Box size: 100x100x100)
+
+structure lipid.xyz
+  number 300
+  inside box  0.0  0.0  0.0  100.0  100.0  100.0 
+end structure
+
+structure water.xyz
+  number 6000
+  inside box  0.0  0.0  0.0  100.0  100.0  100.0 
+end structure
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/packmol_files/water.xyz b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/packmol_files/water.xyz
new file mode 100644
index 0000000000..84fe1f74c2
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/packmol_files/water.xyz
@@ -0,0 +1,3 @@
+1
+  water
+W   0 0 0
diff --git a/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/run.in.min b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/run.in.min
new file mode 100644
index 0000000000..fc9aa8fbd6
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/run.in.min
@@ -0,0 +1,31 @@
+# PREREQUISITES:
+#
+#      You must use moltemplate.sh to create 3 files:
+#        system.data  system.in.init  system.in.settings
+#     (See README_setup.sh for details.)
+
+# ------------------------------- Initialization Section --------------------
+
+include         "system.in.init"
+
+# ------------------------------- Atom Definition Section -------------------
+
+read_data       "system.data"
+
+# ------------------------------- Settings Section --------------------------
+
+include         "system.in.settings"
+
+# ------------------------------- Settings Section --------------------------
+
+include         system.in.settings
+
+# ------------------------------- Run Section -------------------------------
+
+# -- simulation protocol --
+
+thermo          5
+dump  1 all custom 100 traj_equib0_min.lammpstrj id mol type x y z ix iy iz
+minimize 1.0e-4 1.0e-6 100000 400000
+
+write_data   system_after_min.data
diff --git a/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/run.in.npt b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/run.in.npt
new file mode 100644
index 0000000000..bbb0da392e
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/run.in.npt
@@ -0,0 +1,117 @@
+# PREREQUISITES:
+#
+# 1)   You must use moltemplate.sh to create 3 files:
+#        system.data  system.in.init  system.in.settings
+#      (See README_setup.sh for details.)
+# 2)   You must minimize the coordinates using by running lammps witn
+#      run.in.min
+#      
+
+# ------------------------------- Initialization Section --------------------
+
+include         "system.in.init"
+
+# ------------------------------- Atom Definition Section -------------------
+
+#read_data       "system.data"
+read_data       "system_after_min.data"
+
+# ------------------------------- Settings Section --------------------------
+
+include         "system.in.settings"
+
+# ------------------------------- Run Section -------------------------------
+
+# -- simulation protocol --
+
+print "---------------------------------------------------------------------------"
+print "I often use Langevin dynamics initially at high temperatures and small"
+print "timesteps to relax the system.  It seems more stable than Nose-Hoover."
+print "(This is probably not necessary.)"
+print "---------------------------------------------------------------------------"
+print " Note: Turning off 1-3 interactions during equilibration. (Turn them on later)"
+print "---------------------------------------------------------------------------"
+special_bonds   lj/coul 0 0 1
+
+fix fxlan all langevin  450.0 450.0  100  123456   # temp: 450 K
+fix fxnph all nph  iso 170.0 170.0 10000.0         # pressure: 170 barr
+thermo          100
+dump dmAll all custom 2000 traj_equib1_npt.lammpstrj id mol type x y z ix iy iz
+
+timestep        1.0  # (safer to use a small timestep initially)
+run 1000
+timestep        2.0
+run 1000
+timestep        5.0
+run 1000
+timestep        10.0
+run 2000
+timestep        20.0
+run 5000
+timestep        30.0    # (40.0 should be possible for lipid systems)
+
+run 50000
+
+unfix fxlan
+unfix fxnph
+undump dmAll
+
+print "---------------------------------------------------------------------------"
+print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---"
+print "---------------------------------------------------------------------------"
+
+velocity all zero linear   # <- eliminate drift due to non-zero total momentum
+                           #fix 1 all momentum 1000 linear 1 1 1 # also works
+thermo          100
+#thermo_modify  flush yes
+
+# temperature: 300 K, pressure: 1 barr
+fix             fxnpt all npt temp 300.0 300.0 3000.0 iso 1.0 1.0 30000.0 drag 1.0
+dump dmAll all custom 5000 traj_equib2_npt.lammpstrj id mol type x y z ix iy iz
+
+run             50000
+unfix    fxnpt
+undump   dmAll
+
+
+# Pressure was equilibrated at 300K, but I initially run the simulation at 
+# higher temperatures temporarily to speed up the proces of bilayer formation.
+# (Note: The boiling point of Martini-water is 
+# I have to keep the volume constant (NVT) to prevent the water from boiling.
+dump dmAll all custom 10000 traj_equib3_nvt.lammpstrj id mol type x y z ix iy iz
+fix      fxnvt all nvt temp 450.0 450.0 1000.0 tchain 1
+
+run      1000000
+unfix    fxnvt
+undump   dmAll
+
+
+print "---------------------------------------------------------------------------"
+print " Note: Turning ON 1-3 interactions again."
+print "---------------------------------------------------------------------------"
+special_bonds   lj/coul 0 1 1
+
+dump  dmAll all custom 100 traj_equib4_min.lammpstrj id mol type x y z ix iy iz
+minimize 1.0e-4 1.0e-6 100000 400000
+undump dmAll
+
+
+# Hopefully a bilayer has formed at this point.
+#  (If not, run the equilibration simulation for longer.)
+# Now I lower the temperature back to 300K.
+# I should probably re-equilibrate the solvent pressure and surface tension 
+# (Simulation under NPT conditions using "anisotropic" boundaries.)
+# (so that the surface tension in the plane is allowed to relax independently
+# of the water volume, perpendicular to the plane.)  I do that now:
+# temperature: 300 K, pressure: 1 barr
+fix             fxnpt all npt temp 300.0 300.0 30000.0 couple xy aniso 1.0 1.0 1000.0 drag 1.0
+dump dmAll all custom 10000 traj_equib5_npt.lammpstrj id mol type x y z ix iy iz
+
+timestep        30.0
+run      100000
+unfix    fxnpt
+undump   dmAll
+
+
+write_data      system_after_npt.data
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/run.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/run.in.nvt
new file mode 100644
index 0000000000..1f38df275a
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/run.in.nvt
@@ -0,0 +1,50 @@
+# PREREQUISITES:
+#
+#   1) You must use moltemplate.sh to create 3 files:
+#        system.data  system.in.init  system.in.settings
+#      (See README_setup.sh for details.)
+#   2) You must minimize the coordinates using by running lammps witn
+#      run.in.min
+#   3) You must equilibrate the system beforehand using "run.in.npt".
+#      This will create the file "system_after_npt.data" which this file reads.
+#      (Note: I have not verified that this equilibration protocol works well.)
+
+# ------------------------------- Initialization Section --------------------
+
+include         "system.in.init"
+
+# ------------------------------- Atom Definition Section -------------------
+
+# Read the coordinates generated by an earlier simulation
+
+#read_data       "system.data"
+#read_data       "system_after_min.data"    
+read_data       "system_after_npt.data"
+
+# ------------------------------- Settings Section --------------------------
+
+include         "system.in.settings"
+
+# ------------------------------- Settings Section --------------------------
+
+include         system.in.settings
+
+# ------------------------------- Run Section -------------------------------
+
+# -- simulation protocol --
+
+velocity all zero linear   # <- eliminate drift due to non-zero total momentum
+                           #fix 1 all momentum 1000 linear 1 1 1 # also works
+timestep        30.0    # (40.0 should be possible for lipid systems)
+thermo          100
+#thermo_modify  flush yes
+
+
+
+# Continue the simulation at constant volume (NVT) at 300K.
+dump dmAll all custom 10000 traj_nvt_300K.lammpstrj id mol type x y z ix iy iz
+fix      fxnvt all nvt temp 300.0 300.0 3000.0 tchain 1
+
+run      10000000
+
+write_data   system_after_nvt.data
diff --git a/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_preformed/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_preformed/README.TXT
new file mode 100644
index 0000000000..c290e3db3c
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_preformed/README.TXT
@@ -0,0 +1,13 @@
+
+This example of the formation of a coarse-grained DPPC lipid-bilayer uses the
+Martini force-field v2.0 (2013-10), was provided by Saeed Momeni Bashusqeh.
+It's probably a good idea to run the simulation for a few ns to allow the 
+lipids to reorient themselves.
+
+step 1)
+To build the files which LAMMPS needs, follow the instructions in:
+README_setup.sh
+
+step 2)
+To run LAMMPS with these files, follow these instructions:
+README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_preformed/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_preformed/README_run.sh
new file mode 100755
index 0000000000..e163a10696
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_preformed/README_run.sh
@@ -0,0 +1,21 @@
+# --- Running LAMMPS ---
+# -------- PREREQUISITES: --------
+# The 2 files "run.in.min", "run.in.npt", and "run.in.nvt" are LAMMPS 
+# input scripts which link to the input scripts and data files
+# you hopefully have created earlier with moltemplate.sh:
+#   system.in.init, system.in.settings, system.data
+# If not, carry out the instructions in "README_setup.sh".
+#
+#  -- Instructions: --
+# If "lmp_linux" is the name of the command you use to invoke lammps,
+# then you would run lammps on these files this way:
+
+
+lmp_linux -i run.in.min  # minimization
+lmp_linux -i run.in.npt  # simulation at constant pressure
+lmp_linux -i run.in.nvt  # simulation at constant volume
+
+# If you have compiled the MPI version of lammps, you can run lammps in parallel
+#mpirun -np 4 lmp_linux -i run.in.npt
+#mpirun -np 4 lmp_linux -i run.in.nvt
+# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_preformed/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_preformed/README_setup.sh
new file mode 100755
index 0000000000..acc5fbbaad
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_preformed/README_setup.sh
@@ -0,0 +1,23 @@
+# Use these commands to generate the LAMMPS input script and data file
+# (and other auxilliary files):
+
+
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+  # run moltemplate
+
+  moltemplate.sh system.lt
+
+  # This will generate various files with names ending in *.in* and *.data. 
+  # These files are the input files directly read by LAMMPS.  Move them to 
+  # the parent directory (or wherever you plan to run the simulation).
+
+  mv -f system.in* system.data ../
+
+  # Optional:
+  # The "./output_ttree/" directory is full of temporary files generated by 
+  # moltemplate.  They can be useful for debugging, but are usually thrown away.
+  rm -rf output_ttree/
+
+cd ../
diff --git a/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_preformed/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_preformed/README_visualize.txt
new file mode 100644
index 0000000000..587b800448
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_preformed/README_visualize.txt
@@ -0,0 +1,87 @@
+
+ ------- To view a lammps trajectory in VMD --------
+
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.  
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu  Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+   topo readlammpsdata system.data full
+   animate write psf system.psf
+
+2) 
+
+Later, to Load a trajectory in VMD:
+
+  Start VMD
+  Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+  (Don't close the window yet.)
+ -Browse to select the trajectory file.
+  If necessary, for "file type" select: "LAMMPS Trajectory"
+  Load it.
+
+   ----  A note on trajectory format: -----
+If the trajectory is a DUMP file, then make sure the it contains the
+information you need for pbctools (see below.  I've been using this 
+command in my LAMMPS scripts to create the trajectories:
+
+  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
+
+It's a good idea to use an atom_style which supports molecule-ID numbers 
+so that you can assign a molecule-ID number to each atom.  (I think this 
+is needed to wrap atom coordinates without breaking molecules in half.)
+
+Of course, you don't have to save your trajectories in DUMP format, 
+(other formats like DCD work fine)  I just mention dump files 
+because these are the files I'm familiar with.
+
+3) -----  Wrap the coordinates to the unit cell
+          (without cutting the molecules in half)
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu  Extensions->Tk Console
+d) Try entering these commands:
+
+    pbc wrap -compound res -all
+    pbc box
+
+    ----- Optional ----
+    Sometimes the solvent or membrane obscures the view of the solute.
+    It can help to shift the location of the periodic boundary box 
+    To shift the box in the y direction (for example) do this:
+
+    pbc wrap -compound res -all -shiftcenterrel {0.0 0.0 -0.5}
+    pbc box -shiftcenterrel {0.0 0.0 -0.5} -style tubes -width 0.75
+
+    Distances are measured in units of box-length fractions, not Angstroms.
+
+    Alternately if you have a solute whose atoms are all of type 1, 
+    then you can also try this to center the box around it:
+
+    pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+4) 
+    You should check if your periodic boundary conditions are too small.
+    To do that:
+       select Graphics->Representations menu option
+       click on the "Periodic" tab, and 
+       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
+
+5) Optional: If you like, change the atom types in the PSF file so 
+   that VMD recognizes the atom types, use something like:
+
+sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
+sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
+sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
+
+(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_preformed/images/DPPC_martini_LR.jpg b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_preformed/images/DPPC_martini_LR.jpg
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diff --git a/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_preformed/moltemplate_files/lipid.lt b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_preformed/moltemplate_files/lipid.lt
new file mode 100644
index 0000000000..0d045eaf8c
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_preformed/moltemplate_files/lipid.lt
@@ -0,0 +1,79 @@
+DPPC {
+
+  write_once("In Init") {
+    units           real
+    atom_style      full
+    bond_style      hybrid harmonic
+    angle_style     hybrid cosine/squared 
+    dihedral_style  none
+    improper_style  none
+    #pair_style      hybrid lj/charmm/coul/charmm  9 12 0.000001 12  
+    pair_style      hybrid lj/gromacs/coul/gromacs  9 12 0.000001 12  
+    special_bonds   lj/coul 0 1 1
+    dielectric      15
+    neigh_modify    every 10
+  }
+
+  write("Data Atoms") {
+    $atom:1  $mol:. @atom:Q0  1.0   2.67583  4.37417  19.25
+    $atom:2  $mol:. @atom:Qa -1.0  -0.73417  1.85417  20.00
+    $atom:3  $mol:. @atom:Na  0.0  -0.91417  0.15417  16.72
+    $atom:4  $mol:. @atom:Na  0.0   0.23583 -3.23583  16.96
+    $atom:5  $mol:. @atom:C1  0.0  -1.26417  2.19417  12.94
+    $atom:6  $mol:. @atom:C1  0.0   1.49583  1.71417  9.46
+    $atom:7  $mol:. @atom:C1  0.0   2.82583  2.79417  5.04
+    $atom:8  $mol:. @atom:C1  0.0   5.77583  6.29417  3.62
+    $atom:9  $mol:. @atom:C1  0.0  -0.89417 -3.84583  12.6
+    $atom:10 $mol:. @atom:C1  0.0   0.11583 -3.19583  7.75
+    $atom:11 $mol:. @atom:C1  0.0  -2.90417 -3.64583  3.99
+    $atom:12 $mol:. @atom:C1  0.0  -6.41417 -5.45583  1.81
+  }
+  write("Data Bonds") {
+    $bond:b1    @bond:Bo   $atom:1  $atom:2
+    $bond:b2    @bond:Bo   $atom:2  $atom:3
+    $bond:b3    @bond:Short $atom:3  $atom:4
+    $bond:b4    @bond:Bo   $atom:3  $atom:5
+    $bond:b5    @bond:Bo   $atom:5  $atom:6
+    $bond:b6    @bond:Bo   $atom:6  $atom:7
+    $bond:b7    @bond:Bo   $atom:7  $atom:8
+    $bond:b8    @bond:Bo   $atom:4  $atom:9
+    $bond:b9    @bond:Bo   $atom:9  $atom:10
+    $bond:b10   @bond:Bo   $atom:10 $atom:11
+    $bond:b11   @bond:Bo   $atom:11 $atom:12
+  }
+  write("Data Angles") {
+    $angle:a1   @angle:An1  $atom:1   $atom:2   $atom:3
+    $angle:a2   @angle:An2  $atom:2   $atom:3   $atom:5
+    $angle:a3   @angle:An2  $atom:2   $atom:3   $atom:4
+    $angle:a4   @angle:An2  $atom:4   $atom:3   $atom:5
+    $angle:a5   @angle:An1  $atom:3   $atom:4   $atom:9
+    $angle:a6   @angle:An1  $atom:3   $atom:5   $atom:6
+    $angle:a7   @angle:An1  $atom:5   $atom:6   $atom:7
+    $angle:a8   @angle:An1  $atom:6   $atom:7   $atom:8
+    $angle:a9   @angle:An1  $atom:4   $atom:9   $atom:10
+    $angle:a10  @angle:An1  $atom:9   $atom:10  $atom:11
+    $angle:a11  @angle:An1  $atom:10  $atom:11  $atom:12
+  }
+  write_once("Data Masses") {
+    @atom:Q0  72.0
+    @atom:Qa  72.0
+    @atom:Na  72.0
+    @atom:C1  72.0
+  }
+  write_once("In Settings") {
+    pair_coeff @atom:Q0 @atom:Q0 lj/gromacs/coul/gromacs  0.8365200764818 4.7
+    pair_coeff @atom:Q0 @atom:Qa lj/gromacs/coul/gromacs  1.0755258126195 4.7
+    pair_coeff @atom:Q0 @atom:Na lj/gromacs/coul/gromacs  0.9560229445507 4.7
+    pair_coeff @atom:Q0 @atom:C1 lj/gromacs/coul/gromacs  0.4780114722753 6.2
+    pair_coeff @atom:Qa @atom:Qa lj/gromacs/coul/gromacs  1.1950286806883 4.7
+    pair_coeff @atom:Qa @atom:Na lj/gromacs/coul/gromacs  0.9560229445507 4.7
+    pair_coeff @atom:Qa @atom:C1 lj/gromacs/coul/gromacs  0.4780114722753 6.2
+    pair_coeff @atom:Na @atom:Na lj/gromacs/coul/gromacs  0.9560229445507 4.7
+    pair_coeff @atom:Na @atom:C1 lj/gromacs/coul/gromacs  0.6453154875717 4.7
+    pair_coeff @atom:C1 @atom:C1 lj/gromacs/coul/gromacs  0.8365200764818 4.7
+    bond_coeff @bond:Bo           harmonic              1.4937858508604 4.7 
+    bond_coeff @bond:Short        harmonic              1.4937858508604 3.7
+    angle_coeff  @angle:An1       cosine/squared        2.9875717017208 180 
+    angle_coeff  @angle:An2       cosine/squared        2.9875717017208 120 
+  }
+} #DPPC
diff --git a/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_preformed/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_preformed/moltemplate_files/system.lt
new file mode 100644
index 0000000000..696adaf864
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_preformed/moltemplate_files/system.lt
@@ -0,0 +1,27 @@
+import "water.lt"
+import "lipid.lt"
+
+write_once("Data Boundary") {
+  0.0   100.0  xlo xhi
+  0.0   100.0  ylo yhi
+ -50.0   50.0  zlo zhi
+}
+
+lipids = new DPPC [13].move(7.6923,  0,  0)
+                  [13].move(0, 7.6923,  0)
+                   [2].rot(180, 1, 0, 0)
+
+waters = new MW [25].move(4.0, 0, 0)
+                [25].move(0, 4.0, 0)
+                [13].move(0, 0, 4.23)
+
+# Move the waters upwards so that they don't overlap with the lipids.
+
+waters[*][*][*].move(0, 0, 22.4)
+
+write_once("In Settings") {
+pair_coeff @atom:MW/P4 @atom:DPPC/Q0 lj/gromacs/coul/gromacs 1.3384321223709 4.7
+pair_coeff @atom:MW/P4 @atom:DPPC/Qa lj/gromacs/coul/gromacs 1.3384321223709 4.7
+pair_coeff @atom:MW/P4 @atom:DPPC/Na lj/gromacs/coul/gromacs 0.9560229445507 4.7
+pair_coeff @atom:MW/P4 @atom:DPPC/C1 lj/gromacs/coul/gromacs 0.4780114722753 4.7
+}
diff --git a/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_preformed/moltemplate_files/water.lt b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_preformed/moltemplate_files/water.lt
new file mode 100644
index 0000000000..ab7f06890b
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_preformed/moltemplate_files/water.lt
@@ -0,0 +1,17 @@
+MW {
+     write_once("In Init") {
+     units         real
+     atom_style    full
+     pair_style    hybrid  lj/gromacs/coul/gromacs  9 12 0.000001 12
+  }
+
+  write("Data Atoms") {
+    $atom:1  $mol:. @atom:P4  0  0   0   0 
+  }
+  write_once("Data Masses") {
+    @atom:P4  72.0
+  }
+  write_once("In Settings") {
+    pair_coeff @atom:P4 @atom:P4  lj/gromacs/coul/gromacs  1.1950286806883 4.7
+  }
+} #MW   
diff --git a/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_preformed/run.in.min b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_preformed/run.in.min
new file mode 100644
index 0000000000..5cdf2f419c
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_preformed/run.in.min
@@ -0,0 +1,31 @@
+# PREREQUISITES:
+#
+#      You must use moltemplate.sh to create 3 files:
+#        system.data  system.in.init  system.in.settings
+#      (See README_setup.sh for details.)
+
+# ------------------------------- Initialization Section --------------------
+
+include         "system.in.init"
+
+# ------------------------------- Atom Definition Section -------------------
+
+read_data       "system.data"
+
+# ------------------------------- Settings Section --------------------------
+
+include         "system.in.settings"
+
+# ------------------------------- Settings Section --------------------------
+
+include         system.in.settings
+
+# ------------------------------- Run Section -------------------------------
+
+# -- simulation protocol --
+
+thermo          5
+dump  1 all custom 100 traj_min.lammpstrj id mol type x y z ix iy iz
+minimize 1.0e-4 1.0e-6 100000 400000
+
+write_data   system_after_min.data
diff --git a/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_preformed/run.in.npt b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_preformed/run.in.npt
new file mode 100644
index 0000000000..1a995edcc6
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_preformed/run.in.npt
@@ -0,0 +1,66 @@
+# PREREQUISITES:
+#
+# 1)   You must use moltemplate.sh to create 3 files:
+#        system.data  system.in.init  system.in.settings
+#      (See README_setup.sh for details.)
+# 2)   You must minimize the coordinates using by running lammps witn
+#      run.in.min
+#      
+
+# ------------------------------- Initialization Section --------------------
+
+include         "system.in.init"
+
+# ------------------------------- Atom Definition Section -------------------
+
+#read_data       "system.data"
+read_data       "system_after_min.data"
+
+# ------------------------------- Settings Section --------------------------
+
+include         "system.in.settings"
+
+# ------------------------------- Run Section -------------------------------
+
+# -- simulation protocol --
+
+print "---------------------------------------------------------------------------"
+print "I often use Langevin dynamics initially at high temperatures and small"
+print "timesteps to relax the system.  It seems more stable than Nose-Hoover."
+print "(This is probably not necessary.)"
+print "---------------------------------------------------------------------------"
+
+fix fxlan all langevin  450.0 450.0  100  12345  # temp: 450 K
+fix fxnph all nph  aniso 100.0 100.0 1000.0 couple xy drag 1.0 #pressure:100barr
+thermo          100
+dump  dmNPTall all custom 5000 traj_npt_step1.lammpstrj id mol type x y z ix iy iz
+
+timestep        1.0  # (safer to use a small timestep initially)
+run 1000
+timestep        3.0
+run 1000
+timestep        10.0
+run 1000
+timestep        30.0     # (40.0 should be possible for lipid systems)
+run 100000
+
+unfix fxlan
+unfix fxnph
+undump dmNPTall
+
+print "---------------------------------------------------------------------------"
+print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---"
+print "---------------------------------------------------------------------------"
+
+velocity all zero linear   # <- eliminate drift due to non-zero total momentum
+                           #fix 1 all momentum 1000 linear 1 1 1 # also works
+
+# temperature: 300 K, pressure: 1 barr
+fix           fxnpt all npt temp 300.0 300.0 100.0 aniso 1.0 1.0 1000.0 drag 1.0 couple xy
+thermo          100
+#thermo_modify  flush yes
+dump  dmNPTall all custom 10000 traj_npt_step2.lammpstrj id mol type x y z ix iy iz
+
+run             100000
+
+write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_preformed/run.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_preformed/run.in.nvt
new file mode 100644
index 0000000000..14b0cb5fa2
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_preformed/run.in.nvt
@@ -0,0 +1,47 @@
+# PREREQUISITES:
+#
+#   1) You must use moltemplate.sh to create 3 files:
+#        system.data  system.in.init  system.in.settings
+#      (See README_setup.sh for details.)
+#   2) You must minimize the coordinates using by running lammps witn
+#      run.in.min
+#   3) You must equilibrate the system beforehand using "run.in.npt".
+#      This will create the file "system_after_npt.data" which this file reads.
+#      (Note: I have not verified that this equilibration protocol works well.)
+
+# ------------------------------- Initialization Section --------------------
+
+include         "system.in.init"
+
+# ------------------------------- Atom Definition Section -------------------
+
+# Read the coordinates generated by an earlier simulation
+
+#read_data       "system.data"
+#read_data       "system_after_min.data"    
+read_data       "system_after_npt.data"
+
+# ------------------------------- Settings Section --------------------------
+
+include         "system.in.settings"
+
+# ------------------------------- Settings Section --------------------------
+
+include         system.in.settings
+
+# ------------------------------- Run Section -------------------------------
+
+# -- simulation protocol --
+
+velocity all zero linear   # <- eliminate drift due to non-zero total momentum
+                           #fix 1 all momentum 1000 linear 1 1 1 # also works
+
+timestep        30.0    # (40.0 should be possible for lipid systems)
+dump            1 all custom 20000 traj_nvt.lammpstrj id mol type x y z ix iy iz
+fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
+thermo          100
+#thermo_modify  flush yes
+
+run		10000000
+
+write_data   system_after_nvt.data
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/README.TXT
new file mode 100644
index 0000000000..c3173a1e19
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/README.TXT
@@ -0,0 +1,17 @@
+
+This directory contains an example of a couarse-grained (vaguely protein-like)
+heteropolymer consisting of 14 residues, each of which has 2 atoms
+(one backbone atom, one residue atom.)
+
+There are two types of residues, H and P.
+The R-atom for the H residue are attracted to eachother.
+All other atoms are repulsive.
+
+Instructions on how to build LAMMPS input files and 
+run a short simulation are provided in other README files.
+
+step 1)
+README_setup.sh
+
+step2)
+README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/README_run.sh
new file mode 100755
index 0000000000..1347aebbb4
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/README_run.sh
@@ -0,0 +1,20 @@
+# --- Running LAMMPS ---
+#  -- Prerequisites: --
+# The "run.in.nvt" file is a LAMMPS input script containing
+# references to the input scripts and data files
+# you hopefully have created earlier with moltemplate.sh:
+#   system.in.init, system.in.settings, system.data
+# If not, carry out the instructions in "README_setup.sh".
+#
+#  -- Instructions: --
+# If "lmp_linux" is the name of the command you use to invoke lammps,
+# then you would run lammps on these files this way:
+
+
+lmp_linux -i run.in.nvt
+
+
+
+# If you have compiled the MPI version of lammps, you can run lammps in parallel
+#mpirun -np 4 lmp_linux -i run.in.nvt
+# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/README_setup.sh
new file mode 100755
index 0000000000..acc5fbbaad
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/README_setup.sh
@@ -0,0 +1,23 @@
+# Use these commands to generate the LAMMPS input script and data file
+# (and other auxilliary files):
+
+
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+  # run moltemplate
+
+  moltemplate.sh system.lt
+
+  # This will generate various files with names ending in *.in* and *.data. 
+  # These files are the input files directly read by LAMMPS.  Move them to 
+  # the parent directory (or wherever you plan to run the simulation).
+
+  mv -f system.in* system.data ../
+
+  # Optional:
+  # The "./output_ttree/" directory is full of temporary files generated by 
+  # moltemplate.  They can be useful for debugging, but are usually thrown away.
+  rm -rf output_ttree/
+
+cd ../
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/README_visualize.txt
new file mode 100644
index 0000000000..5d97ea56ad
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/README_visualize.txt
@@ -0,0 +1,86 @@
+
+ ------- To view a lammps trajectory in VMD --------
+
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.  
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu  Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+   topo readlammpsdata system.data full
+   animate write psf system.psf
+
+2) 
+
+Later, to Load a trajectory in VMD:
+
+  Start VMD
+  Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+  (Don't close the window yet.)
+ -Browse to select the trajectory file.
+  If necessary, for "file type" select: "LAMMPS Trajectory"
+  Load it.
+
+   ----  A note on trajectory format: -----
+If the trajectory is a DUMP file, then make sure the it contains the
+information you need for pbctools (see below.  I've been using this 
+command in my LAMMPS scripts to create the trajectories:
+
+  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
+
+It's a good idea to use an atom_style which supports molecule-ID numbers 
+so that you can assign a molecule-ID number to each atom.  (I think this 
+is needed to wrap atom coordinates without breaking molecules in half.)
+
+Of course, you don't have to save your trajectories in DUMP format, 
+(other formats like DCD work fine)  I just mention dump files 
+because these are the files I'm familiar with.
+
+3) -----  Wrap the coordinates to the unit cell
+          (without cutting the molecules in half)
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu  Extensions->Tk Console
+d) Try entering these commands:
+
+    pbc wrap -compound res -all
+    pbc box
+
+    ----- Optional ----
+    It can help to shift the location of the periodic boundary box 
+    To shift the box in the y direction (for example) do this:
+
+    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
+    pbc box -shiftcenterrel {0.0 0.15 0.0}
+
+    Distances are measured in units of box-length fractions, not Angstroms.
+
+    Alternately if you have a solute whose atoms are all of type 1, 
+    then you can also try this to center the box around it:
+
+    pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+4) 
+    You should check if your periodic boundary conditions are too small.
+    To do that:
+       select Graphics->Representations menu option
+       click on the "Periodic" tab, and 
+       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
+
+5) Optional: If you like, change the atom types in the PSF file so 
+   that VMD recognizes the atom types, use something like:
+
+sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
+sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
+sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
+
+(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/images/polymer.png b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/images/polymer.png
new file mode 100644
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diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/images/t=0ns.png b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/images/t=0ns.png
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diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/README.sh b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/README.sh
new file mode 100755
index 0000000000..a5157b7106
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/README.sh
@@ -0,0 +1,6 @@
+# Use these commands to generate the LAMMPS input script and data file
+# (and other auxilliary files):
+moltemplate.sh system.lt
+
+# This will generate various files with names ending in *.in* and *.data. 
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/forcefield.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/forcefield.lt
new file mode 100644
index 0000000000..c2c01a8eee
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/forcefield.lt
@@ -0,0 +1,139 @@
+# The "2beadFF" is a force-field environment object containing 
+# force-field data, atomic masses, and bond rules.
+# Later, when we define molecules (such as "H" and "P"), we can inherit
+# atom types and bond-rules from this force-field.  This will automatically
+# assign bonds and angular interactions according to atom (and bond) type.
+# (You can also assign charge by atom type.  However in this example I assigned
+#  charge to each atom manually (not by type).  The OPLSAA examples in the 
+#  "all_atoms" directory demonstrate how to assign charge by atom type.)
+
+
+
+2beadFF {
+
+  # There are 3 atom types:
+
+  write_once("Data Masses") {
+    @atom:CA   13.0
+    @atom:HR   50.0
+    @atom:PR   50.0
+  }
+
+  # 2-body (non-bonded) interactions:
+  #
+  #   Uij(r) = 4*eps_ij * ( (sig_ij/r)^12 - (sig_ij/r)^6 )
+  #
+  # Hydrophobic side-chain (R) atoms are attractive (large epsilon parameter).
+  # Polar side-chains and backbone atoms are not attractive (small epsilon).
+  #
+  #                 i        j       pairstylename   eps sig
+  #
+  write_once("In Settings") {
+    pair_coeff  @atom:CA  @atom:CA   lj/cut         0.10 2.0
+    pair_coeff  @atom:HR  @atom:HR   lj/cut         2.50 3.6
+    pair_coeff  @atom:PR  @atom:PR   lj/cut         0.10 3.6
+  }
+
+  # (By default, interactions between different AtomTypes use "arithmetic"rules:
+  #     eps_ij=sqrt(eps_ii*eps_ij)      and      sig_ij=0.5*(sig_ii+sig_jj)
+  #  Look for the line containing "pair_modify mix arithmetic" below...)
+
+  # Optional: Assign bond types @bond:Backbone or @bond:Sidechain
+  #           according to atom type.  (This can be overridden.)
+
+  write_once("Data Bonds By Type") {
+    @bond:Backbone   @atom:CA @atom:CA
+    @bond:Sidechain  @atom:CA @atom:HR
+    @bond:Sidechain  @atom:CA @atom:PR
+  }
+
+  # 2-body (bonded) interactions:
+  #
+  #   Ubond(r) = (k/2)*(r-0)^2
+  #
+  #   The corresponding command is:
+  #
+  #   bond_coeff     bondType    bondstylename   k     r0
+  #
+
+  write_once("In Settings") {
+    bond_coeff     @bond:Sidechain  harmonic    30.0   3.4
+    bond_coeff     @bond:Backbone   harmonic    30.0   3.7
+  }
+
+
+  #  Rules for determining 3 and 4-body bonded interactions by type
+
+  # angle-type      atomType1 atomType2 atomType3
+
+  write_once("Data Angles By Type") {
+    @angle:Backbone  @atom:CA @atom:CA  @atom:CA
+    @angle:Sidechain @atom:CA @atom:CA  @atom:*R  # Note: "*R" <--> "HR" or "PR"
+  }
+
+  # dihedral-type AtomType1 AtomType2 AtomType3 AtomType4
+
+  write_once("Data Dihedrals By Type") {
+    @dihedral:CCCC @atom:CA  @atom:CA @atom:CA @atom:CA
+    @dihedral:RCCR @atom:*R  @atom:CA @atom:CA @atom:*R  #"*R" <--> "HR" or "PR"
+  }
+
+  # 3-body interactions in this example are listed by atomType and bondType
+  # The atomIDs involved are determined automatically.  The forumula used is:
+  #
+  # Uangle(theta) = (k/2)*(theta-theta0)^2   
+  #     (k in kcal/mol/rad^2, theta0 in degrees)
+  #
+  # The corresponding command is:
+  #
+  #   angle_coeff  angleType  anglestylename   k   theta0
+
+  write_once("In Settings") {
+    angle_coeff @angle:Backbone   harmonic   30.00  114
+    angle_coeff @angle:Sidechain  harmonic   30.00  123
+  }
+
+
+  # 4-body interactions in this example are listed by atomType and bondType
+  # The atomIDs involved are determined automatically.  The forumula used is:
+  #
+  # Udihedral(phi) = K * (1 + cos(n*phi - d))
+  #
+  #     The d parameter is in degrees, K is in kcal/mol/rad^2.
+  #
+  # The corresponding command is 
+  # dihedral_coeff dihedralType dihedralstylename  K  n   d  w  (ignore "w")
+
+  write_once("In Settings") {
+    dihedral_coeff  @dihedral:CCCC   charmm      -0.5 1 -180 0.0
+    dihedral_coeff  @dihedral:RCCR   charmm      -1.5 1 -180 0.0
+  } # write_once("In Settings") 
+
+
+  # LAMMPS supports a large number of force-field styles.  We must select
+  # which ones we need.  This information belongs in the "In Init" section.
+  # (Hybrid styles used for portability. These choices can be overridden later.)
+
+  write_once("In Init") {
+    # -- Default styles for "2bead" --
+    # (Hybrid force fields were not necessary but are used for portability.)
+    units           real
+    atom_style      full
+    bond_style      hybrid harmonic
+    angle_style     hybrid harmonic
+    dihedral_style  hybrid charmm
+    pair_style      hybrid lj/cut 11.0
+
+    # If charges are needed, (assuming biopolymers), try one of:
+    #dielectric      80.0
+    #pair_style      hybrid lj/cut/coul/debye 0.1 11.0
+    # or (for short distances, below a couple nm)
+    #pair_style      hybrid lj/charmm/coul/charmm/implicit 9.0 11.0
+
+    pair_modify     mix arithmetic
+    special_bonds   lj 0.0 0.0 0.0
+  }
+
+
+}  # 2beadFF
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/monomers.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/monomers.lt
new file mode 100644
index 0000000000..98aece5b8f
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/monomers.lt
@@ -0,0 +1,86 @@
+#   In this example, we define two types of molecules: "H" and "P",
+#   both containing two atoms, whose ids (names) are "ca" and "r",
+#   and whose atom-types vary.
+#
+#             "H" molecules:          "P" molecules:
+#
+#                @HR                     @PR
+#                 |                       |
+#                @CA                     @CA
+#
+#   Eventually, we will connect multiple "H" and "P" molecules
+#   together to form a polymer, as shown below:
+#
+#                    @HR         @HR       
+#                     |           |        
+#                   _@CA_       _@CA_      
+#       ...  -.@CA-'     `-@CA-'     `  ... 
+#               |          |               
+#              @PR         @PR              
+#
+#   The "H" and "P" molecules both share the same type of
+#   backbone atom ("CA"), but have their own custom "r" 
+#   sidechain atoms with different properties:
+#   The "HR" atoms belonging to "H" molecules are attracted to each other.
+#   The "PR" atoms in "P" molecules are not.
+
+
+
+
+
+import "forcefield.lt"   # defines "2beadFF"
+
+
+
+
+
+# Define the "H" monomer type  ("H" <--> "hydrophobic")
+
+H inherits 2beadFF {
+  # atom-id(name)  mol-id   atom-type  charge  x     y        z
+  write("Data Atoms") {
+    $atom:ca      $mol:...  @atom:CA    0.0  0.000  1.0000   0.0000000
+    $atom:r       $mol:...  @atom:HR    0.0  0.000  4.4000   0.0000000
+  }
+
+  write("Data Bond List") {
+    $bond:cr $atom:ca $atom:r
+  }
+
+  # This will look up the bond-parameters according to atom type.
+  # Use "Data Bonds" instead if you prefer to assign the bond type manually:
+  # write("Data Bonds") {
+  #  $bond:cr @bond:Sidechain $atom:ca $atom:r
+  # }
+
+}
+
+
+
+# Define the "P" monomer type  ("P" <--> "polar")
+
+P inherits 2beadFF {
+
+  # atom-id(name)  mol-id   atom-type  charge  x     y        z
+  write("Data Atoms") {
+    $atom:ca      $mol:...  @atom:CA    0.0  0.000  1.0000   0.0000000
+    $atom:r       $mol:...  @atom:PR    0.0  0.000  4.4000   0.0000000
+  }
+
+  write("Data Bond List") {
+    $bond:CR $atom:ca $atom:r
+  }
+
+  # This will look up the bond-parameters according to atom type.
+  # Use "Data Bonds" instead if you prefer to assign the bond type manually:
+  # write("Data Bonds") {
+  #  $bond:cr @bond:Sidechain $atom:ca $atom:r
+  # }
+
+}
+
+
+
+#  Note: The "..." in "$mol:..." tells moltemplate that this molecule may
+#        be a part of a larger molecule, and (if so) to use the larger
+#        molecule's id number as it's own.
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/polymer.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/polymer.lt
new file mode 100644
index 0000000000..5be93322d8
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/polymer.lt
@@ -0,0 +1,64 @@
+
+import "monomers.lt"   # This defines the monomer types named "H" and "P"
+
+
+
+Polymer {
+
+  create_var {$mol}  # optional:force all monomers to share the same molecule-ID
+                     # (The "Data Atoms" in H and P must use "$mol:..." notation.)
+
+  # This causes mon1,mon2,mon3,...,mon14 to share the same molecule counter
+  # because in the 2bead.lt file, the "..." in "$mol:..." preferentially looks
+  # for a counter of that type in a parent molecule or earlier ancestor.
+
+
+  # A polymer of alternating "H" and "P" monomers:
+
+  mon1 = new P
+  mon2 = new P.rot(180.0, 1,0,0).move(3.2,0,0)
+  mon3 = new H.rot(  0.0, 1,0,0).move(6.4,0,0)
+  mon4 = new H.rot(180.0, 1,0,0).move(9.6,0,0)
+  mon5 = new H.rot(  0.0, 1,0,0).move(12.8,0,0)
+  mon6 = new H.rot(180.0, 1,0,0).move(16.0,0,0)
+  mon7 = new P.rot(  0.0, 1,0,0).move(19.2,0,0)
+  mon8 = new P.rot(180.0, 1,0,0).move(22.4,0,0)
+  mon9 = new P.rot(  0.0, 1,0,0).move(25.6,0,0)
+  mon10 = new H.rot(180.0, 1,0,0).move(28.8,0,0)
+  mon11 = new H.rot( 0.0, 1,0,0).move(32.0,0,0)
+  mon12 = new H.rot(180.0, 1,0,0).move(35.2,0,0)
+  mon13 = new P.rot(  0.0, 1,0,0).move(38.4,0,0)
+  mon14 = new P.rot(180.0, 1,0,0).move(41.6,0,0)
+
+
+  # Now, link the monomers together this way:
+  write("Data Bond List") {
+    $bond:backbone1  $atom:mon1/ca   $atom:mon2/ca
+    $bond:backbone2  $atom:mon2/ca   $atom:mon3/ca
+    $bond:backbone3  $atom:mon3/ca   $atom:mon4/ca
+    $bond:backbone4  $atom:mon4/ca   $atom:mon5/ca
+    $bond:backbone5  $atom:mon5/ca   $atom:mon6/ca
+    $bond:backbone6  $atom:mon6/ca   $atom:mon7/ca
+    $bond:backbone7  $atom:mon7/ca   $atom:mon8/ca
+    $bond:backbone8  $atom:mon8/ca   $atom:mon9/ca
+    $bond:backbone9  $atom:mon9/ca   $atom:mon10/ca
+    $bond:backbone10  $atom:mon10/ca   $atom:mon11/ca
+    $bond:backbone11  $atom:mon11/ca   $atom:mon12/ca
+    $bond:backbone12  $atom:mon12/ca   $atom:mon13/ca
+    $bond:backbone13  $atom:mon13/ca   $atom:mon14/ca
+  }
+
+
+  # Use "Data Bonds" instead if you prefer to assign the bond types manually:
+  # write("Data Bonds") {
+  #  $bond:backbone1 @bond:Backbone $atom:mon1/ca $atom:mon2/ca
+  #  $bond:backbone2 @bond:Backbone $atom:mon2/ca $atom:mon3/ca
+  #       :               :              :             :
+  # }
+
+} # Polymer
+
+
+
+# Angle, dihedral and improper interactions between monomers will be generated
+# automatically according to the instructions in the "force_field.lt" file.
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/system.lt
new file mode 100644
index 0000000000..e3d8317aa0
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/system.lt
@@ -0,0 +1,36 @@
+import "polymer.lt"
+
+
+# Specify the periodic boundary conditions:
+write_once("Data Boundary") {
+  0 180.0 xlo xhi
+  0 180.0 ylo yhi
+  0 180.0 zlo zhi
+}
+
+
+# Create 27 polymers (=3x3x3) in a rectangular grid
+
+polymers = new Polymer [3].move(60.0, 0, 0)
+                       [3].move(0, 60.0, 0)
+                       [3].move(0, 0, 60.0)
+
+
+
+
+
+
+
+
+# ----- everything below is optional: -----
+# Shift some of the polymers in the Z direction by a distance of 20.0
+
+polymers[1][*][*].move(0,0,20)
+
+# We applied this move command to all the 
+# polymers in the middle slab (with constant X).
+# More examples of applying the "move" command:
+
+polymers[*][1][*].move(20,0,0)
+polymers[*][*][1].move(0,20,0)
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/run.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/run.in.nvt
new file mode 100644
index 0000000000..35488d6590
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/run.in.nvt
@@ -0,0 +1,32 @@
+# -- Init Section --
+
+include system.in.init
+
+# -- Atom Definition Section --
+
+read_data system.data
+
+# -- Settings Section --
+
+include system.in.settings
+
+# -- Run Section --
+
+
+timestep        2.0
+dump            1 all custom 2500 traj_nvt.lammpstrj id mol type x y z ix iy iz
+
+# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
+# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
+
+fix fxlan all langevin 300.0 300.0 5000.0 48279
+fix fxnve all nve
+
+
+thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
+thermo          2500  # time interval for printing out "thermo" data
+
+run		20000000
+
+write_data  system_after_nvt.data
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README.TXT
new file mode 100644
index 0000000000..15638c1536
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README.TXT
@@ -0,0 +1,19 @@
+This is an example of how to build a polymer out of randomly-chosen monomers.
+In this case, monomers will be chosen at random from two types 
+(denoted "2bead" and "3bead", although you can have as many types as you like).
+You can also constrain the end-caps to be a particular type (eg "3bead").
+
+The properties of the bonds connecting monomers (ie length, rigidity) will
+be automatically determined, depending on the type of monomers at that location
+in the polymer. The same is true for the 3-body angle, and 4-body dihedral 
+interactions.
+
+
+Instructions on how to build LAMMPS input files and 
+run a short simulation are provided in other README files.
+
+step 1)
+README_setup.sh
+
+step2)
+README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README_run.sh
new file mode 100755
index 0000000000..ac21c4c45e
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README_run.sh
@@ -0,0 +1,14 @@
+# --- Running LAMMPS ---
+#  -- Prerequisites: --
+# The "run.in.nvt" file is a LAMMPS input script containing
+# references to the input scripts and data files
+# you hopefully have created earlier with moltemplate.sh:
+#   system.in.init, system.in.settings, system.data
+# If not, carry out the instructions in "README_setup.sh".
+#
+#  -- Instructions: --
+# If "lmp_linux" is the name of the command you use to invoke lammps,
+# then you would run lammps on these files this way:
+
+
+lmp_linux -i run.in.nvt
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README_setup.sh
new file mode 100755
index 0000000000..acc5fbbaad
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README_setup.sh
@@ -0,0 +1,23 @@
+# Use these commands to generate the LAMMPS input script and data file
+# (and other auxilliary files):
+
+
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+  # run moltemplate
+
+  moltemplate.sh system.lt
+
+  # This will generate various files with names ending in *.in* and *.data. 
+  # These files are the input files directly read by LAMMPS.  Move them to 
+  # the parent directory (or wherever you plan to run the simulation).
+
+  mv -f system.in* system.data ../
+
+  # Optional:
+  # The "./output_ttree/" directory is full of temporary files generated by 
+  # moltemplate.  They can be useful for debugging, but are usually thrown away.
+  rm -rf output_ttree/
+
+cd ../
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README_visualize.txt
new file mode 100644
index 0000000000..019afc1444
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README_visualize.txt
@@ -0,0 +1,87 @@
+
+ ------- To view a lammps trajectory in VMD --------
+
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.  
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu  Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+   topo readlammpsdata system.data full
+   animate write psf system.psf
+
+2) 
+
+Later, to Load a trajectory in VMD:
+
+  Start VMD
+  Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+  (Don't close the window yet.)
+ -Browse to select the trajectory file.
+  If necessary, for "file type" select: "LAMMPS Trajectory"
+  Load it.
+
+   ----  A note on trajectory format: -----
+If the trajectory is a DUMP file, then make sure the it contains the
+information you need for pbctools (see below.  I've been using this 
+command in my LAMMPS scripts to create the trajectories:
+
+  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
+
+It's a good idea to use an atom_style which supports molecule-ID numbers 
+so that you can assign a molecule-ID number to each atom.  (I think this 
+is needed to wrap atom coordinates without breaking molecules in half.)
+
+Of course, you don't have to save your trajectories in DUMP format, 
+(other formats like DCD work fine)  I just mention dump files 
+because these are the files I'm familiar with.
+
+3) -----  Wrap the coordinates to the unit cell
+          (without cutting the molecules in half)
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu  Extensions->Tk Console
+d) Try entering these commands:
+
+    pbc wrap -compound res -all
+    pbc box
+
+    ----- Optional ----
+    Sometimes the solvent or membrane obscures the view of the solute.
+    It can help to shift the location of the periodic boundary box 
+    To shift the box in the y direction (for example) do this:
+
+    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
+    pbc box -shiftcenterrel {0.0 0.15 0.0}
+
+    Distances are measured in units of box-length fractions, not Angstroms.
+
+    Alternately if you have a solute whose atoms are all of type 1, 
+    then you can also try this to center the box around it:
+
+    pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+4) 
+    You should check if your periodic boundary conditions are too small.
+    To do that:
+       select Graphics->Representations menu option
+       click on the "Periodic" tab, and 
+       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
+
+5) Optional: If you like, change the atom types in the PSF file so 
+   that VMD recognizes the atom types, use something like:
+
+sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
+sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
+sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
+
+(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/images/2bead.jpg b/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/images/2bead.jpg
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diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/moltemplate_files/forcefield.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/moltemplate_files/forcefield.lt
new file mode 100644
index 0000000000..6bdb4697b7
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/moltemplate_files/forcefield.lt
@@ -0,0 +1,107 @@
+# The "ForceField" object contains a list of atom types, masses, force-field 
+# parameters, and rules for generating 3-body & 4-body bonded interactions.
+# Molecules which use "inherit ForceField" share these rules, and consequently
+# can usually be written in a much more concise way.
+
+
+ForceField {
+
+  # LAMMPS supports a large number of force-field styles. We must select
+  # which ones we need. This information belongs in the "In Init" section (and
+  # (you can specify it anywhere in your LT files, multiple times if you like).
+  # If different molecules use different force-field styles, you can use hybrid
+  # styles.  (In this example the molecules share the same pair_style.)
+
+  write_once("In Init") {
+    units           real
+    atom_style      full
+    bond_style      harmonic
+    angle_style     harmonic
+    dihedral_style  opls
+    pair_style      lj/cut 9.0
+    # If you have charged molecules immersed in a salty implicit
+    # solvent, you might try something like this this instead:
+    #    pair_style      lj/cut/coul/debye 0.1 9.0
+    pair_modify     mix arithmetic
+    dielectric      80.0
+    special_bonds   lj 0.0 0.0 0.0
+  }
+
+  # atom-type   mass
+
+  write_once("Data Masses") {
+    @atom:CA2    12.0
+    @atom:R2     17.0
+    @atom:CA3    12.0
+    @atom:R3     17.0
+  }
+
+
+  # Connect different monomers together with bonds whose type
+  # (length, rigidity, etc) depend on the type of atom at either end.
+
+  write_once("Data Bonds By Type") {
+    @bond:sidechain    @atom:CA*  @atom:R*
+    @bond:two_two      @atom:CA2 @atom:CA2
+    @bond:two_three    @atom:CA2 @atom:CA3
+    @bond:three_three  @atom:CA3 @atom:CA3
+  }
+  # Note: The next line is redundant and unnecessary:
+  #  @bond:two_three   @atom:CA3 @atom:CA2
+
+
+
+  # You can also generate angles and dihedrals and impropers in a similar way:
+
+  #  Rules for determining 3 and 4-body bonded interactions by type
+
+  # angle-type       atomType1 atomType2 atomType3  bondType1 bondType2
+
+  write_once("Data Angles By Type") {
+    @angle:backbone  @atom:CA* @atom:CA* @atom:CA*  @bond:*   @bond:*
+    @angle:sidechain @atom:CA* @atom:CA* @atom:R*   @bond:*   @bond:*
+    @angle:RCR       @atom:R*  @atom:CA* @atom:R*   @bond:*   @bond:*
+  }
+  # Note: The next line is redundant and unnecessary:
+  # @angle:sidechain @atom:R*  @atom:CA* @atom:CA*  @bond:*   @bond:*
+
+
+  # dihedral-type AtomType1 AtomType2 AtomType3 AtomType4 bondType1 btyp2 btyp3
+
+  write_once("Data Dihedrals By Type") {
+   @dihedral:backbone      @atom:CA* @atom:CA* @atom:CA* @atom:CA*  * * *
+   @dihedral:two_two       @atom:R2  @atom:CA* @atom:CA* @atom:R2   * * *
+   @dihedral:two_three     @atom:R2  @atom:CA* @atom:CA* @atom:R3   * * *
+   @dihedral:three_three   @atom:R3  @atom:CA* @atom:CA* @atom:R3   * * *
+  }
+  # Note: The next line is redundant and unnecessary:
+  # @dihedral:two_three    @atom:R3  @atom:CA* @atom:CA* @atom:R2   * * *
+
+  # Force field parameters:
+  write_once("In Settings") {
+    #          atom-type  atom-type   epsilon sigma
+    pair_coeff  @atom:CA2  @atom:CA2   0.05   3.0
+    pair_coeff  @atom:R2   @atom:R2    0.60   4.0
+    pair_coeff  @atom:CA3  @atom:CA3   0.10   2.0
+    pair_coeff  @atom:R3   @atom:R3    0.50   3.0
+
+    #            bond-type          k     r0
+    bond_coeff  @bond:sidechain    20.0   3.4
+    bond_coeff  @bond:two_two      20.0   3.7
+    bond_coeff  @bond:two_three    20.0   3.5
+    bond_coeff  @bond:three_three  20.0   3.3
+
+    #                angle-type          k    theta0
+    angle_coeff     @angle:backbone    40.00  120
+    angle_coeff     @angle:sidechain   40.00  120
+    angle_coeff     @angle:RCR         40.00  120
+
+    #                dihedral-type         K1   K2   K3   K4
+    dihedral_coeff  @dihedral:backbone    0.3   0.0  0.0  0.0
+    dihedral_coeff  @dihedral:two_two     0.08  0.0  0.0  0.0
+    dihedral_coeff  @dihedral:two_three   0.08  0.0 -0.05  0.0
+    dihedral_coeff  @dihedral:three_three 0.08  0.0  0.0  0.05
+  }
+
+} # ForceField
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/moltemplate_files/monomers.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/moltemplate_files/monomers.lt
new file mode 100644
index 0000000000..a6b685cc96
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/moltemplate_files/monomers.lt
@@ -0,0 +1,62 @@
+import "forcefield.lt"  #<-- "forcefield.lt" contains atom type definitions,
+                        #    force-field parameters, and rules for generating
+                        #    3-body and 4-body angle, dihedral, and improper
+                        #    interactions for molecules (polymers) made using
+                        #    "2bead" and "3bead" objects as building blocks.
+
+
+
+  # ----------------------------------------------------------------------
+  # --   General comment:                                               --
+  # -- The write() and write_once() commands create and append text to  --
+  # -- files (replacing variables beginning with @ or $ with counters.) --
+  # -- File names beginning with "In " or "Data " are special.          --
+  # -- They will be pasted into the LAMMPS input script and             --
+  # -- data files which are generated by moltemplate.  The syntax       --
+  # -- of these files is exactly the same as the syntax from the        --
+  # -- corresponding sections of a LAMMPS input script or data file.    --
+  # ----------------------------------------------------------------------
+
+
+
+
+
+
+3bead inherits ForceField {
+
+    # atom-id  mol-id   atom-type    charge    x      y       z
+
+  write("Data Atoms") {
+    $atom:CA  $mol:...  @atom:CA3    0.0   0.000  1.000   0.000
+    $atom:R1  $mol:...  @atom:R3     0.0   0.000  2.700   2.950
+    $atom:R2  $mol:...  @atom:R3     0.0   0.000  2.700  -2.950
+  }
+
+  # bond-id    atom-id1  atom-id2
+  write("Data Bond List") {
+    $bond:CR1  $atom:CA  $atom:R1
+    $bond:CR2  $atom:CA  $atom:R2
+  }
+
+} # 3bead
+
+
+
+
+2bead inherits ForceField {
+
+  # atom-id  mol-id   atom-type    charge  x      y       z
+
+  write("Data Atoms") {
+    $atom:CA  $mol:...  @atom:CA2   0.0   0.000  1.000  0.0000
+    $atom:R   $mol:...  @atom:R2    0.0   0.000  4.400  0.0000
+  }
+
+  # bond-id    atom-id1  atom-id2
+  write("Data Bond List") {
+    $bond:CR   $atom:CA  $atom:R
+  }
+
+} # 2bead
+
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/moltemplate_files/polymer.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/moltemplate_files/polymer.lt
new file mode 100644
index 0000000000..4502934eb2
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/moltemplate_files/polymer.lt
@@ -0,0 +1,163 @@
+import "forcefield.lt" # <-- Defines force-field parameters, and rules.
+import "monomers.lt"   # <-- Defines the "2bead", "3bead" objects we will use 
+                       #     as building-blocks to build the polymer.
+
+
+
+
+RandomHeteropolymer inherits ForceField {
+
+
+
+  create_var {$mol}  # optional:force all monomers to share the same molecule-ID
+                     #          If you want to share molecule-IDs, do this first
+                     #          (This matches with "$mol:..." in "monomers.lt")
+
+
+
+  monomers[0]  = new 3bead    # Let the first monomer be of type "3bead"
+
+  # Now, fill the middle of the chain with random monomers (2bead, 3bead):
+
+  monomers[1-48] = new random([2bead,3bead],  
+                              [30,            # <-- 30 "2bead" molecules and 
+                               18],           # <-- 18 "3bead" molecules
+                              12345)          # <-- optional random seed
+
+                  # and place them on the X-axis (separated by 2.95 Angstroms)
+                             [48].rot(180,1,0,0).move(2.95, 0, 0)
+
+  # Note: The two numbers (30 and 18) must sum up to the number of 
+  #       monomers we created ("[48]").
+
+  monomers[49] = new 3bead    # Let the last monomer be of type "3bead"
+
+
+  # Afterwards, there should be 20 "3bead" monomers and 30 "2bead" monomers
+
+
+
+
+  # Now, physically move the monomers to make sure the monomers on the end of
+  # the chain (monomers[0] & monomers[49]) don't overlap with monomers[1-48]
+
+  monomers[0].rot(180,1,0,0)    #leave monomer[0] where it is, but rotate it
+  monomers[1-48].move(2.95,0,0) #move the remaining monomers to make room for it
+  monomers[49].move(144.55,0,0) #move the last monomer (note:144.55=2.95*50))
+
+
+
+
+  # Now, link the monomers together using "Data Bond List"
+  # (Using "Data Bond List" instead of "Data Bonds", allows you to omit the
+  #  bond type.  This tells moltemplate to look up the appropriate
+  #  bond type according to the type of atom at either end of the bond, which
+  #  depends on what type of monomer is on either side: "2bead" or "3bead".
+  #  This all happens automatically.  The user can control how this is done
+  #  by editing the file "forcefield.lt".)
+
+
+  write("Data Bond List") {
+    $bond:bb1  $atom:monomers[0]/CA $atom:monomers[1]/CA
+    $bond:bb2  $atom:monomers[1]/CA $atom:monomers[2]/CA
+    $bond:bb3  $atom:monomers[2]/CA $atom:monomers[3]/CA
+    $bond:bb4  $atom:monomers[3]/CA $atom:monomers[4]/CA
+    $bond:bb5  $atom:monomers[4]/CA $atom:monomers[5]/CA
+    $bond:bb6  $atom:monomers[5]/CA $atom:monomers[6]/CA
+    $bond:bb7  $atom:monomers[6]/CA $atom:monomers[7]/CA
+    $bond:bb8  $atom:monomers[7]/CA $atom:monomers[8]/CA
+    $bond:bb9  $atom:monomers[8]/CA $atom:monomers[9]/CA
+    $bond:bb10  $atom:monomers[9]/CA $atom:monomers[10]/CA
+    $bond:bb11  $atom:monomers[10]/CA $atom:monomers[11]/CA
+    $bond:bb12  $atom:monomers[11]/CA $atom:monomers[12]/CA
+    $bond:bb13  $atom:monomers[12]/CA $atom:monomers[13]/CA
+    $bond:bb14  $atom:monomers[13]/CA $atom:monomers[14]/CA
+    $bond:bb15  $atom:monomers[14]/CA $atom:monomers[15]/CA
+    $bond:bb16  $atom:monomers[15]/CA $atom:monomers[16]/CA
+    $bond:bb17  $atom:monomers[16]/CA $atom:monomers[17]/CA
+    $bond:bb18  $atom:monomers[17]/CA $atom:monomers[18]/CA
+    $bond:bb19  $atom:monomers[18]/CA $atom:monomers[19]/CA
+    $bond:bb20  $atom:monomers[19]/CA $atom:monomers[20]/CA
+    $bond:bb21  $atom:monomers[20]/CA $atom:monomers[21]/CA
+    $bond:bb22  $atom:monomers[21]/CA $atom:monomers[22]/CA
+    $bond:bb23  $atom:monomers[22]/CA $atom:monomers[23]/CA
+    $bond:bb24  $atom:monomers[23]/CA $atom:monomers[24]/CA
+    $bond:bb25  $atom:monomers[24]/CA $atom:monomers[25]/CA
+    $bond:bb26  $atom:monomers[25]/CA $atom:monomers[26]/CA
+    $bond:bb27  $atom:monomers[26]/CA $atom:monomers[27]/CA
+    $bond:bb28  $atom:monomers[27]/CA $atom:monomers[28]/CA
+    $bond:bb29  $atom:monomers[28]/CA $atom:monomers[29]/CA
+    $bond:bb30  $atom:monomers[29]/CA $atom:monomers[30]/CA
+    $bond:bb31  $atom:monomers[30]/CA $atom:monomers[31]/CA
+    $bond:bb32  $atom:monomers[31]/CA $atom:monomers[32]/CA
+    $bond:bb33  $atom:monomers[32]/CA $atom:monomers[33]/CA
+    $bond:bb34  $atom:monomers[33]/CA $atom:monomers[34]/CA
+    $bond:bb35  $atom:monomers[34]/CA $atom:monomers[35]/CA
+    $bond:bb36  $atom:monomers[35]/CA $atom:monomers[36]/CA
+    $bond:bb37  $atom:monomers[36]/CA $atom:monomers[37]/CA
+    $bond:bb38  $atom:monomers[37]/CA $atom:monomers[38]/CA
+    $bond:bb39  $atom:monomers[38]/CA $atom:monomers[39]/CA
+    $bond:bb40  $atom:monomers[39]/CA $atom:monomers[40]/CA
+    $bond:bb41  $atom:monomers[40]/CA $atom:monomers[41]/CA
+    $bond:bb42  $atom:monomers[41]/CA $atom:monomers[42]/CA
+    $bond:bb43  $atom:monomers[42]/CA $atom:monomers[43]/CA
+    $bond:bb44  $atom:monomers[43]/CA $atom:monomers[44]/CA
+    $bond:bb45  $atom:monomers[44]/CA $atom:monomers[45]/CA
+    $bond:bb46  $atom:monomers[45]/CA $atom:monomers[46]/CA
+    $bond:bb47  $atom:monomers[46]/CA $atom:monomers[47]/CA
+    $bond:bb48  $atom:monomers[47]/CA $atom:monomers[48]/CA
+    $bond:bb49  $atom:monomers[48]/CA $atom:monomers[49]/CA
+  }
+
+} # RandomHeteropolymer
+
+
+
+
+# COMMENTS:
+#
+#
+# 1)
+# Angle, dihedral and improper interactions will be generated
+# automatically according to the instructions in "monomers.lt"
+#
+#
+#
+#
+# 2)
+# These lines in the "Data Bond List" section can be quickly generated in python
+# N = 50
+# for i in range(0,N-1):
+#     print('    $bond:bb'+str(i+1)+'  $atom:monomers['
+#           +str(i)+']/CA $atom:monomers['+str(i+1)+']/CA')
+#
+#
+#
+# 3)
+# The "[1-50]" in "monomers[1-50] = new random([2bead,3bead], ..."
+# causes moltemplate to create a list of molecules with names beginning with
+# "monomers[1]", for example:
+#  "monomers[1], "monomers[2]", "monomers[3], ..., "monomers[50]"
+# (This causes the indexing to begin at [1] instead of [0].)
+#
+#
+#
+# 4)
+# ALTERNATE METHOD: You can also generate a random array this way:
+#
+# monomers[1-48] = new random([2bead,3bead], 
+#                             [0.625, 0.375], # <-- probabilities
+#                             12345)      # <-- optional random seed
+#                     [48].rot(180,1,0,0).move(2.95, 0, 0)
+#
+# The command above also works, but it chooses each molecule (monomer) randomly
+# (independently of the others).  Consequently, this does not gaurantee that 
+# exactly 62.5% and 37.5% of the monomers will be of type 2bead and 3bead.
+#
+#
+#
+# 5) RandomHeteropolymer uses "2bead" and "3bead" objects as building-blocks,
+# and these objects inherit the properties from the "ForceField" object 
+# (atom types, bond types, etc, defined in "forcefield.lt" in this example).
+# So I declared that "RandomHeteropolymer inherits ForceField {" so that 
+# you can easily access those atom types, bond types, etc as well.
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/moltemplate_files/system.lt
new file mode 100644
index 0000000000..565edc3f00
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/moltemplate_files/system.lt
@@ -0,0 +1,11 @@
+
+write_once("Data Boundary") {
+  0.0 150.0  xlo xhi
+  0.0 150.0  ylo yhi
+  0.0 150.0  zlo zhi
+}
+
+
+import "polymer.lt"
+
+polymer = new RandomHeteropolymer
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/run.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/run.in.nvt
new file mode 100644
index 0000000000..645dac3446
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/run.in.nvt
@@ -0,0 +1,29 @@
+# -- Init Section --
+
+include system.in.init
+
+# -- Atom Definition Section --
+
+read_data system.data
+
+# -- Settings Section --
+
+include system.in.settings
+
+# -- Run Section --
+
+timestep        2.0
+dump            1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz
+
+thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
+thermo          1000  # time interval for printing out "thermo" data
+
+fix fxlan all langevin 300.0 300.0 120 48279
+fix fxnve all nve
+
+# Temperature = 500 degrees
+
+run		500000
+
+write_data  system_after_nvt.data
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/README.TXT
new file mode 100644
index 0000000000..b9bac96d50
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/README.TXT
@@ -0,0 +1,23 @@
+
+This example contains a (crude and somewhat simple) example of 
+the translocation of a (rather short) polymer through a hole in a wall, 
+surrounded by an explicit LJ solvent.
+
+(I used a short polymer because a longer polymer would require a larger box.
+ But this example looked more impressive visually when I used a smaller box.)
+----
+Note: You must compile LAMMPS with the optional "RIGID" package installed. To
+      do this, go to the "src" directory of your lammps installation and type:
+      make yes-RIGID
+      make clean-all
+      make NAME_OF_TARGET   #<--("make ubuntu", "make g++", "make linux".)
+----
+
+Instructions on how to build LAMMPS input files and 
+run a short simulation are provided in other README files.
+
+step 1)
+README_setup.sh
+
+step2)
+README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/README_run.sh
new file mode 100755
index 0000000000..7078918d5a
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/README_run.sh
@@ -0,0 +1,28 @@
+# --- Running LAMMPS ---
+#  -- Prerequisites: --
+# The "run.in.nvt" file is a LAMMPS input script containing
+# references to the input scripts and data files
+# you hopefully have created earlier with moltemplate.sh:
+#   system.in.init, system.in.settings, system.data
+# If not, carry out the instructions in "README_setup.sh".
+#
+#  -- Instructions: --
+# If "lmp_linux" is the name of the command you use to invoke lammps,
+# then you would run lammps on these files this way:
+
+
+lmp_linux -i run.in.nvt  # Run a simulation at constant volume
+
+#or 
+
+lmp_linux -i run.in.npt  # Run a simulation at constant pressure
+                         # (Note: Constant pressure conditions have not been 
+                         #  well tested.  The "run.in.npt" script may fail.)
+
+
+
+# If you have compiled the MPI version of lammps, you can run lammps in parallel
+#mpirun -np 4 lmp_linux -i run.in.nvt
+#or
+#mpirun -np 4 lmp_linux -i run.in.npt
+# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/README_setup.sh
new file mode 100755
index 0000000000..acc5fbbaad
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/README_setup.sh
@@ -0,0 +1,23 @@
+# Use these commands to generate the LAMMPS input script and data file
+# (and other auxilliary files):
+
+
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+  # run moltemplate
+
+  moltemplate.sh system.lt
+
+  # This will generate various files with names ending in *.in* and *.data. 
+  # These files are the input files directly read by LAMMPS.  Move them to 
+  # the parent directory (or wherever you plan to run the simulation).
+
+  mv -f system.in* system.data ../
+
+  # Optional:
+  # The "./output_ttree/" directory is full of temporary files generated by 
+  # moltemplate.  They can be useful for debugging, but are usually thrown away.
+  rm -rf output_ttree/
+
+cd ../
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/README_visualize.txt
new file mode 100644
index 0000000000..019afc1444
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/README_visualize.txt
@@ -0,0 +1,87 @@
+
+ ------- To view a lammps trajectory in VMD --------
+
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.  
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu  Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+   topo readlammpsdata system.data full
+   animate write psf system.psf
+
+2) 
+
+Later, to Load a trajectory in VMD:
+
+  Start VMD
+  Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+  (Don't close the window yet.)
+ -Browse to select the trajectory file.
+  If necessary, for "file type" select: "LAMMPS Trajectory"
+  Load it.
+
+   ----  A note on trajectory format: -----
+If the trajectory is a DUMP file, then make sure the it contains the
+information you need for pbctools (see below.  I've been using this 
+command in my LAMMPS scripts to create the trajectories:
+
+  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
+
+It's a good idea to use an atom_style which supports molecule-ID numbers 
+so that you can assign a molecule-ID number to each atom.  (I think this 
+is needed to wrap atom coordinates without breaking molecules in half.)
+
+Of course, you don't have to save your trajectories in DUMP format, 
+(other formats like DCD work fine)  I just mention dump files 
+because these are the files I'm familiar with.
+
+3) -----  Wrap the coordinates to the unit cell
+          (without cutting the molecules in half)
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu  Extensions->Tk Console
+d) Try entering these commands:
+
+    pbc wrap -compound res -all
+    pbc box
+
+    ----- Optional ----
+    Sometimes the solvent or membrane obscures the view of the solute.
+    It can help to shift the location of the periodic boundary box 
+    To shift the box in the y direction (for example) do this:
+
+    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
+    pbc box -shiftcenterrel {0.0 0.15 0.0}
+
+    Distances are measured in units of box-length fractions, not Angstroms.
+
+    Alternately if you have a solute whose atoms are all of type 1, 
+    then you can also try this to center the box around it:
+
+    pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+4) 
+    You should check if your periodic boundary conditions are too small.
+    To do that:
+       select Graphics->Representations menu option
+       click on the "Periodic" tab, and 
+       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
+
+5) Optional: If you like, change the atom types in the PSF file so 
+   that VMD recognizes the atom types, use something like:
+
+sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
+sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
+sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
+
+(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/images/polymer_LR.jpg b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/images/polymer_LR.jpg
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diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/monomer.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/monomer.lt
new file mode 100644
index 0000000000..a8a35339f5
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/monomer.lt
@@ -0,0 +1,111 @@
+  # ----------------------------------------------------------------------
+  # --   General comment:                                               --
+  # -- The write() and write_once() commands create and append text to  --
+  # -- files (replacing variables beginning with @ or $ with counters.) --
+  # -- File names beginning with "In " or "Data " are special.          --
+  # -- They will be pasted into the LAMMPS input script and             --
+  # -- data files which are generated by moltemplate.  The syntax       --
+  # -- of these files is exactly the same as the syntax from the        --
+  # -- corresponding sections of a LAMMPS input script or data file.    --
+  # ----------------------------------------------------------------------
+
+
+Monomer {
+
+  # atom-id  mol-id   atom-type  charge  x      y        z
+
+  write("Data Atoms") {
+    $atom:CA $mol:... @atom:CA    0.0   0.000  0.4000  0.00000
+    $atom:R1 $mol:... @atom:R     0.0   0.000  1.000   1.000
+    $atom:R2 $mol:... @atom:R     0.0   0.000  1.000  -1.000
+  }
+
+  #  Note: The "..." in "$mol:..." tells moltemplate that this molecule may
+  #        be a part of a larger molecule, and (if so) to use the larger
+  #        parent object's molecule id number as it's own
+
+
+  # atom-type  mass
+
+  write_once("Data Masses") {
+    @atom:CA   13.0
+    @atom:R    50.0
+  }
+
+  #        atom-type   atom-type   epsilon sigma
+
+  write_once("In Settings") {
+    pair_coeff @atom:CA @atom:CA    0.05   2.0
+    pair_coeff @atom:R  @atom:R     0.50   2.0
+  }
+
+  # bond-id   bond-type        atom-id1  atom-id2
+
+  write("Data Bonds") {
+    $bond:CR1  @bond:sidechain  $atom:CA  $atom:R1
+    $bond:CR2  @bond:sidechain  $atom:CA  $atom:R2
+  }
+
+  write_once("In Settings") {
+    #           bond-type          k     r0
+    bond_coeff  @bond:sidechain   30.0   1.2
+    bond_coeff  @bond:bb          30.0   2.0    # "bb" shorthand for "backbone"
+  }
+
+  # For a compound molecule consisting of smaller building blocks (such as a
+  # polymer built from monomers), it is tedious to explicitly list all of the
+  # angles, dihedrals in the entire molecule.  Instead, you can define rules
+  # for automatically generating all the angular interactions between bonded 
+  # atoms according to their connectivity and the atom/bond type.
+  # Later, when you connect multiple monomers together to form a polymer, 
+  # appropriate bond-angle forces will be applied to these atoms automatically
+  # (as well as dihedral and improper forces, if defined).
+
+  #  Rules for determining 3 and 4-body bonded interactions by type
+
+  # angle-type       atomType1 atomType2 atomType3  bondType1 bondType2
+
+  write_once("Data Angles By Type") {
+    @angle:backbone  @atom:CA @atom:CA @atom:CA   @bond:*   @bond:*
+    @angle:sidechain @atom:CA @atom:CA @atom:R    @bond:*   @bond:*
+    @angle:RCR       @atom:R  @atom:CA @atom:R    @bond:*   @bond:*
+  }
+
+  # ("@angle:RCR" defines the angle between the R-C-R atoms within a monomer.
+  #  The other angular interactions are between atoms in neighboring monomers.)
+
+
+  # dihedral-type AtomType1 AtomType2 AtomType3 AtomType4 bondType1 btyp2 btyp3
+
+  write_once("Data Dihedrals By Type") {
+    @dihedral:backbn @atom:CA @atom:CA @atom:CA @atom:CA @bond:* @bond:* @bond:*
+  }
+
+  # Parameters for these new angular interactions must be defined. (I recommend 
+  # putting all force-field parameters (coeffs) in the "In Settings" section.)
+
+  write_once("In Settings") {
+    #            angle-type         k    theta0
+    angle_coeff  @angle:backbone   50.00  160
+    angle_coeff  @angle:sidechain  50.00  120
+    angle_coeff  @angle:RCR        50.00  120
+    #                  dihedral-type      K1      K2      K3      K4
+    dihedral_coeff  @dihedral:backbn  1.411036 -0.271016 3.145034 0.0
+  }
+
+} # Monomer
+
+
+
+
+
+
+# -------------------------------------------------------------------------
+#                            Heteropolymers:
+#
+# There is a similar example for heteropolymers which is distributed online
+# bundled with the moltemplate software.  It is named "2bead_heteropolymer",
+# and it demonstrates how to share backbone (CA) atoms, bonds and angles
+# (so that you don't have to define them seperately for each type of monomer).
+# -------------------------------------------------------------------------
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/polymer.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/polymer.lt
new file mode 100644
index 0000000000..31a36d07ce
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/polymer.lt
@@ -0,0 +1,32 @@
+import "monomer.lt"
+
+Polymer {
+
+  create_var {$mol}  # optional:force all monomers to share the same molecule-ID
+                     # (The "Data Atoms" in Monomer must use "$mol:..." notation.)
+
+  # Make a chain of monomers
+  monomers = new Monomer [12].rot(180, 1,0,0).move(2.0, 0, 0)
+
+
+  # Now, link the monomers together this way:
+  write("Data Bonds") {
+    $bond:bb1 @bond:Monomer/bb $atom:monomers[0]/CA $atom:monomers[1]/CA
+    $bond:bb2 @bond:Monomer/bb $atom:monomers[1]/CA $atom:monomers[2]/CA
+    $bond:bb3 @bond:Monomer/bb $atom:monomers[2]/CA $atom:monomers[3]/CA
+    $bond:bb4 @bond:Monomer/bb $atom:monomers[3]/CA $atom:monomers[4]/CA
+    $bond:bb5 @bond:Monomer/bb $atom:monomers[4]/CA $atom:monomers[5]/CA
+    $bond:bb6 @bond:Monomer/bb $atom:monomers[5]/CA $atom:monomers[6]/CA
+    $bond:bb7 @bond:Monomer/bb $atom:monomers[6]/CA $atom:monomers[7]/CA
+    $bond:bb8 @bond:Monomer/bb $atom:monomers[7]/CA $atom:monomers[8]/CA
+    $bond:bb9 @bond:Monomer/bb $atom:monomers[8]/CA $atom:monomers[9]/CA
+    $bond:bb10 @bond:Monomer/bb $atom:monomers[9]/CA $atom:monomers[10]/CA
+    $bond:bb11 @bond:Monomer/bb $atom:monomers[10]/CA $atom:monomers[11]/CA
+  }
+
+} # Polymer
+
+
+
+# Angle, dihedral and improper interactions will be generated
+# automatically according to the instructions in "monomer.lt"
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/solvent.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/solvent.lt
new file mode 100644
index 0000000000..1073a58a14
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/solvent.lt
@@ -0,0 +1,23 @@
+###################### SOLVENT #########################
+
+import "solvent_single.lt"
+
+# Fill the simulation box with a solvent.
+# In this example, the solvent is made of many 
+# copies of "MoleculeA" (which has only one atom).
+
+solvent = new MoleculeA [12].move(3.0,0,0)
+                        [12].move(0,3.0,0)
+                        [12].move(0,0,3.0)
+
+# To start with a reasonable conformation, it's a good idea to delete the 
+# solvent where the walls or the polymer is going to be. Here we do it manually:
+
+delete solvent[*][*][2]          # <-- 1st wall will go here
+delete solvent[*][*][8]          # <-- 2nd wall will go here
+delete solvent[6-7][0-8][5-6]    # <-- polymer will go here
+
+# Alternate notation:
+#  [a:b] notation also works, however the "b" is a strict upper bound...
+#  ...hence the last line is equivalent to "delete solvent[6:8][0:9][5:7]"
+#  [a*b] notation also works, and is equivalent to [a-b]
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/solvent_single.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/solvent_single.lt
new file mode 100644
index 0000000000..8057e3c6fc
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/solvent_single.lt
@@ -0,0 +1,22 @@
+# The two files "solvent_single.lt" and "wall_single.lt" 
+# define two very simple molecules containing one atom each.
+# Both atoms have a similar size (the have the same sigma parameter).
+
+
+MoleculeA {
+
+  # atomID molID atomType charge  x  y  z
+  write("Data Atoms") {
+    $atom:a $mol:. @atom:a  0.0  0.0 0.0 0.0
+  }
+  write_once("Data Masses") {
+    @atom:a 10.0
+  }
+  write_once("In Settings") {
+    #            i     j     epsilon sigma cutoff
+    pair_coeff @atom:a @atom:a  0.60  3.0   7.5    #<--attractive
+    group groupA type @atom:a  #(Atoms of this type belong to the "A" group)
+  }
+
+}
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/system.lt
new file mode 100644
index 0000000000..4bf6101b6d
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/system.lt
@@ -0,0 +1,57 @@
+
+# LAMMPS supports a large number of force-field styles. We must select
+# which ones we need. This information belongs in the "In Init" section (and
+# (you can specify it anywhere in your LT files, multiple times if you like).
+# If different molecules use different force-field styles, you can use hybrid
+# styles.  (In this example the molecules share the same pair_style.)
+
+write_once("In Init") {
+  units           real
+  atom_style      full
+  bond_style      harmonic
+  angle_style     harmonic
+  dihedral_style  opls
+  pair_style      lj/cut 9.0
+  # If you have charged molecules immersed in a salty implicit
+  # solvent, you might try something like this this instead:
+  #    pair_style      lj/cut/coul/debye 0.1 9.0
+  pair_modify     mix arithmetic
+  dielectric      80.0
+  special_bonds   lj 0.0 0.0 0.0
+}
+
+
+write_once("Data Boundary") {
+  0.0 36.0 xlo xhi
+  0.0 36.0 ylo yhi
+  0.0 36.0 zlo zhi
+}
+
+
+import "solvent.lt"
+
+import "walls.lt"
+
+import "polymer.lt"
+
+polymer = new Polymer
+polymer.rot(-90.0, 0,0,1)    # rotate it -90 degrees around the Y axis
+polymer.move(19.5,22.5,16.5) # move it near the openning of the hole
+
+
+
+####################### Notes: #########################
+#
+# In this example we deleted solvent and wall molecule objects.
+# You can also delete a monomer inside the polymer.  To do that use:
+#   delete polymer/monomers[6]
+# You can also delete individual atoms, bonds, angles, dihedrals, & impropers
+# from existing molecules.  For example to delete an atom in the middle 
+# of the polymer try this.  (Bonds and other interactions will also be removed.)
+#   delete polymer/monomers[6]/CA
+# To delete a bond, try this
+#   delete polymer/bb6
+# Note: This will not delete the angular interactions if they were explicitly
+#       defined (ie, using "Data Angles" instead of "Data Angles By Type").
+#       Delete explicit angle, dihedral, and improper interactions manually.
+# Note: In both cases the two molecule fragments will keep the same mol counter.
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/wall_single.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/wall_single.lt
new file mode 100644
index 0000000000..79275a06b4
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/wall_single.lt
@@ -0,0 +1,21 @@
+# The two files "solvent_single.lt" and "wall_single.lt" 
+# define two very simple molecules containing one atom each.
+# Both atoms have a similar size (the have the same sigma parameter).
+
+MoleculeB {
+
+  # atomID molID atomType charge  x  y  z
+  write("Data Atoms") {
+    $atom:b $mol:. @atom:b  0.0  0.0 0.0 0.0
+  }
+  write_once("Data Masses") {
+    @atom:b 10.0
+  }
+  write_once("In Settings") {
+    #            i     j     epsilon sigma cutoff
+    pair_coeff @atom:b @atom:b  0.05  3.0   7.5    #<--repulsive (approximately)
+    group groupB type @atom:b  #(Atoms of this type belong to the "B" group)
+  }
+
+}
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/walls.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/walls.lt
new file mode 100644
index 0000000000..dcccac941e
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/walls.lt
@@ -0,0 +1,23 @@
+####################### WALLS ##########################
+
+import "wall_single.lt"
+
+# Create a wall at position z=6.0    (6.0 = 2*3.0)
+
+wall1 = new MoleculeB [12].move(3.0, 0, 0)
+                      [12].move(0, 3.0, 0)
+
+wall1[*][*].move(0,0,6.0)
+
+# Create a second wall at position z=24.0   (24.0 = 8*3.0)
+
+wall2 = new MoleculeB [12].move(3.0, 0, 0)
+                      [12].move(0, 3.0, 0)
+
+wall2[*][*].move(0,0,24.0)
+
+# Now delete some of the molecules in "wall2" to create a hole.
+
+delete wall2[6-7][6-9]
+delete wall2[5-8][7-8]
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/run.in.npt b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/run.in.npt
new file mode 100644
index 0000000000..f888d5cdad
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/run.in.npt
@@ -0,0 +1,70 @@
+# -- Init Section --
+
+include system.in.init
+
+# -- Atom Definition Section --
+
+read_data system.data
+
+# -- Settings Section --
+
+include system.in.settings
+
+# -- Run Section --
+
+
+timestep        1.0
+dump            1 all custom 500 traj_npt.lammpstrj id mol type x y z ix iy iz
+
+thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
+thermo          500  # time interval for printing out "thermo" data
+
+
+velocity groupB zero angular
+velocity groupB zero linear
+# (I'm not sure if the two lines above are necessary, but they don't hurt.)
+
+# Only the groupB atoms are immobile.
+
+group mobile subtract all groupB
+
+# ------------------------- NPT ---------------------------
+
+# Set temp=300K, pressure=500bar, and equilibrate volume only in the z direction
+
+fix fMoveStuff mobile npt temp 300 300 100 z 500 500 1000.0 dilate mobile
+
+#  ------ QUESTIONABLE (see below): ------
+
+fix Ffreezestuff groupB rigid/npt single temp 300 300 100 z 500 500 1000.0 force * off off off torque * off off off dilate mobile
+
+#     -- Alternate npt rigid method --
+# I'm not sure which way is more correct, however 
+# this also seems to behave in a reasonable-looking way:
+#fix Ffreezestuff groupB rigid single force * off off off torque * off off off dilate mobile
+#
+# The use of either "fix rigid" or "fix rigid/npt" to immobilize
+# an object is somewhat controversial.  Feel free to omit it.
+#(Neither Trung or Steve Plimpton use rigid or rigid/npt for immobilizing 
+#molecules, but I noticed that at NPT, it does a better job of maintaining 
+# the correct volume. However "fix rigid" has changed since then (2011), 
+# so this may no longer be true.  Please use this example with caution.)
+#  ----------------------------------------
+
+# IMPORTANT for NPT: You must use "neigh_modify" to turn off calculation of the
+#                    forces between immobilized atoms.
+neigh_modify exclude group groupB groupB
+
+# The next two lines recalculate the temperature 
+# using only the mobile degrees of freedom:
+
+compute tempMobile mobile temp
+compute pressMobile all pressure tempMobile
+
+thermo_style custom step c_tempMobile c_pressMobile temp press vol
+
+fix_modify fMoveStuff temp tempMobile
+
+run             60000
+
+write_data  system_after_npt.data
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/run.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/run.in.nvt
new file mode 100644
index 0000000000..1278cb11c7
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/run.in.nvt
@@ -0,0 +1,49 @@
+# PREREQUISITES:
+#
+#     You must use moltemplate.sh to create 3 files:
+#        system.data  system.in.init  system.in.settings
+#     (See README_setup.sh for details)
+
+# -- Init Section --
+
+include system.in.init
+
+# -- Atom Definition Section --
+
+read_data system.data
+
+# -- Settings Section --
+
+include system.in.settings
+
+# -- Run Section --
+
+
+timestep        1.0
+dump            1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
+
+thermo_style    custom step temp pe etotal vol epair ebond eangle edihed
+thermo          500  # time interval for printing out "thermo" data
+
+
+# Optional: Improve efficiency by omitting the calcuation of interactions 
+# between immobile atoms. (Note: This is not optional under NPT conditions.)
+neigh_modify exclude group groupB groupB
+
+# Only the groupB atoms are immobile.
+group mobile subtract all groupB
+
+# The next two lines recalculate the temperature 
+# using only the mobile degrees of freedom:
+
+compute tempMobile mobile temp
+
+# Integrate the equations of motion:
+fix fMoveStuff mobile nvt temp 300.0 300.0 100.0
+fix_modify fMoveStuff temp tempMobile
+
+
+run		100000
+
+write_data  system_after_nvt.data
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_FIRST.txt b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_FIRST.txt
new file mode 100644
index 0000000000..03fb40b167
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_FIRST.txt
@@ -0,0 +1,48 @@
+This is an implementation of the "two-stage" model used by Maxim Imakaev
+in the Naumova et Al 2013 Science paper on metaphase chromatin.
+(Download the supplemental materials section and scroll down to the section:
+ "Two-stage process: linear compaction - axial compression")
+
+---- SMALL MODIFICATION ----
+
+Unlike that study, I did not use "softened" Lennard-Jones potentials
+(which allow the chains to pass through each other).
+
+--- Why use moltemplate? ---
+
+Honestly, you don't need to use moltemplate to build this polymer.
+It is almost counter-productive to use moltemplate to build this kind of
+polymer because it is so simple.  (The polymer has only 1 bead per atom.
+It just makes it more complicated to introduce all these extra 
+files including monomer.lt, condensin.lt and system.lt, especially considering
+that system.lt is a complex file which is generated by a separate script.)
+
+However building the sytem using moltemplate may pay off if you
+replace each point-like monomer with a multi-atom molecule later on.
+(Right now, using moltemplate to build this system is sort of overkill.
+ I'll post an example of building more complex models of chromatin eventually.)
+
+Anyway, the two-stage model at the end of Naumova et al Science 2013 uses the "30nm-fiber" model, whose details are (somewhat vaguely) described in the supplemental materials section.
+
+---- 10-nm fiber model: ----
+
+For the 10nm model, 
+    n=128000, 
+    L=200, 
+    U(alpha)=5*(1 - cos(alpha))
+    bond_length=1.0     (=10nm)
+    sigma=1.0 (particle radius = 10nm)
+
+---- 30-nm fiber model: ----
+
+"The 30nm-like fiber was modeled by increasing the volume of each monomer and the amount of DNA represented by each monomer by a factor of 4.25, while keeping other parameters the same at the monomer level."
+
+I interpret this to mean that, for the 30nm model, 
+    n=128000/4.25~=30117   (however I rounded up to 32768=2^15)
+    L=200/4.25~=47         (however I rounded up to 51)
+    U(alpha)=1.17647*(1 - cos(alpha))    (5/4.25=1.17647)
+
+To increase the volume by a factor o 4.25, I increase both the diameter of each
+bead (the "sigma" parameter), and the bond-lengths connecting them from 
+1.0 (corresponding to 10nm) to 4.25^(1/3)~=1.6198 (corresponding to 16.198nm).
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_NUCLEAR_VOLUME_FRACTION_ESTIMATE.txt b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_NUCLEAR_VOLUME_FRACTION_ESTIMATE.txt
new file mode 100644
index 0000000000..38ad9c1c06
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_NUCLEAR_VOLUME_FRACTION_ESTIMATE.txt
@@ -0,0 +1,29 @@
+---------------
+The average diameter of a mammalian cell nucleus is is 6 micrometers (μm),
+which occupies about 10% of the total cell volume.
+
+(See "Molecular Biology of the Cell, Chapter 4, pages 191–234 (4th ed.)", by
+ Bruce Alberts, Alexander Johnson, Julian Lewis, Martin Raff, Keith Roberts, Peter Walter, 2002)
+
+... of that, 25% of it is occupied by the nucleolus
+http://en.wikipedia.org/wiki/Nucleolus
+("citation needed")
+---------------
+
+From the supplemental material for the original HiC paper
+(Lieberman-Aiden et al., Science 2009)
+
+Appendix 1.
+   Estimate of the Volume Fraction of Chromatin in Human Cells
+In the simulations we sought to obtain an ensemble of structures that, in their statistical properties, resemble some of the features of chromatin arrangement in the cell.  Below we demonstrate that chromatin occupies a significant fraction of cell volume, a property that we reproduced in simulations. Taking the nuclear diameter of a tissue culture cell to be 5-10um, and assuming close to a spherical shape we obtain the volume in the range 50-500 um^3, with a (geometric) mean of ~160 um^3. If we assume that the chromatin is built of DNA wrapped around nucleosomes, then we have 6x10^9bp/200bp=3x10^7 nucleosomes. Each may be approximated as a cylinder ~10nm in diameter and ~5nm in height, suggesting a volume of about 500nm3 each. The linker DNA after each nucleosome is about 50bps long, suggesting a volume of about 50*0.34nm*3.14*1nm^2=50nm^3. Thus the total volume of chromatin = 550x3x10^7 =16 um^3, or ~10% (3-23%) of the nuclear volume. This strikingly large volume fraction is itself a significant underestimate, since we ignored, among other things, all other DNA-bound proteins. Note that any further packing or localization of chromatin inside the nucleus will increase local density.
+---- This next section mostly only justifies why they   ----
+---- they did not stop the simulation when the globules ----
+---- were fully crumpled (ie with uniform density)      ----
+   In our simulations, the radius of the final crumpled globule was R≈12.5 and the volume V≈8000 cubic units. The total volume of the 4000 monomers, 1 unit in diameters each, is V≈2000. This implies a volume fraction of about 25%, which is consistent with the volume fraction estimated above.
+ ----  ----
+
+Appendix 2.
+   Monomer length in base pairs
+Each monomer of the chain corresponds to a fragment of chromatin that equals the Kuhn length of the chromatin fiber, i.e. approximately twice the persistence length of the fiber. Although the persistence length of the chromatin fiber is unknown it can be estimated using the following arguments. DNA is packed into nucleosomes, where 150 bps are wrapped around the histone core and do not contribute to flexibility of the fiber. The linker DNA of about 50 bps that connects consecutive nucleosomes is bendable, and is the source of flexibility in the fiber. Since the persistence length of double-stranded DNA is 150 bps, an equally flexible region of the nucleosomal DNA should contain 3 linkers, i.e. 3 consecutive nucleosomes packing about 600 bps of DNA. The excluded volume of the nucleosomes, nucleosome interactions, and other DNA-bound proteins can make the fiber less flexible or prohibit certain conformation and may tend to increase the persistence length of the fiber. Using this estimated lower bound estimate for the persistence length, we obtain the Kuhn length of the equivalent freely-jointed chain to be 6 nucleosomes, or ~ 1200bp. A simulated chain of 4000 monomers corresponds to 4.8Mb of packed DNA. The size of each monomer was chosen such that its volume is equal to (or slightly above) that of 6 nucleosomes (V=6 x 600 nm^3); thus the radius of the spherical monomer is R=10nm. The diameter of each globule shown in Figure 4 is about 200 nm.
+
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_run.sh
new file mode 100755
index 0000000000..2ed2e747d2
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_run.sh
@@ -0,0 +1,7 @@
+# Run lammps using the following 3 commands:
+# (assuming "lmp_linux" is the name of your LAMMPS binary)
+
+lmp_linux -i run.in.min
+lmp_linux -i run.in.stage1
+lmp_linux -i run.in.stage2
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_setup.sh
new file mode 100755
index 0000000000..14700a29cd
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_setup.sh
@@ -0,0 +1,58 @@
+# Use these commands to generate the LAMMPS input script and data file
+# (and other auxilliary files):
+
+
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+  # First, rescale and interpolate the positions
+  # where the monomers will be located.  (This step is
+  # not needed if the coords_orig.raw file already has correct coordinates.)
+
+  ./interpolate_coords.py 32768 1.6198059 < coords_orig.raw > coords.raw
+
+  # Then, build the "system.lt" file
+
+  ./generate_system_lt.py 32768 51 < coords.raw > system.lt
+
+  # 32768 is the number of monomers in the polymer
+  # (which may be different from the number of coordinates
+  # in the "coords_orig.raw" file)  This number will vary 
+  # depending on how long you want the polymer to be.
+  # The second argument "51" is the average interval between
+  # condensin anchors (IE the "loop size" in monomers.)
+
+
+  # Run moltemplate
+
+  moltemplate.sh system.lt -a "@bond:stage1 1" \
+                           -a "@bond:stage2 2" \
+                           -a "@atom:Monomer/A 1"
+
+  # This will generate various files with names ending in *.in* and *.data. 
+  # These files are the input files directly read by LAMMPS.  Move them to 
+  # the parent directory (or wherever you plan to run the simulation).
+  # 
+  # We used the "-a" command to set the variable @bond:condensin to "2"
+  # because we will refer to it later in the "run.in" LAMMPS input script.
+  # (Of coarse, LAMMPS knows nothing about moltemplate variables,
+  #  so in that file we refer to it as dihedral type "1")
+
+  mv -f system.in* system.data ../
+
+  # We also need the table of bond forces used during "stage 2".
+  # (Like the system.data and the various input scripts, this file is needed by
+  #  LAMMPS, so we need to copy it to the directory where we will run the sim.)
+  cp -f table_bonds_stage2.dat ../
+
+  # Optional:
+  # The "./output_ttree/" directory is full of temporary files generated by 
+  # moltemplate.  They can be useful for debugging, but are usually thrown away.
+  rm -rf output_ttree/
+
+  # Optional:
+  # Remove the "system.lt" file created by "generate_system_lt.py"
+  #rm -f system.lt
+
+cd ../
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_visualize.txt
new file mode 100644
index 0000000000..a5b46dc8a5
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_visualize.txt
@@ -0,0 +1,131 @@
+NOTE: VMD DOES NOT ALLOW YOU TO VISUALIZE SYSTEMS WITH MANY BONDS ATTACHED
+      TO EACH ATOM.  (IF IT DID, THE RESULTS WOULD BE UGLY ANWAY.)
+
+HOWEVER THIS MODEL ATTACHES APPROXIMATELY 60 BONDS TO EACH CONDENSIN ATOM.
+IN ORDER TO PULL THE CONDENSIN MONOMERS TOGETHER.  YOU MUST DELETE THOSE
+BONDS (of type "1" or "2") FROM THE "system.data" FILE BEFORE YOU CARRY
+OUT THE COMMANDS BELOW.  (...And backup your "system.data" file.  You'll need 
+all the bonds when you run the simulations.)
+
+-------------- COLORS ---------------
+In order to show how the polymer is distributed along the length of the
+cylinder, I recommend to select the
+Graphics->Graphical Representations 
+menu option, and select "Index" from the "Coloring Method" pull-down menu.
+
+After doing this, you can switch from a red-white-blue scheme, to a 
+rainbow ("jet") scheme, by selecting the Extensions->Tk Console menu option
+and loading the "vmd_colorscale_jet.tcl" file located in the "images" directory.
+-------------------------------------------
+
+First, if you have not done so, download and install VMD:
+
+http://www.ks.uiuc.edu/Research/vmd/
+http://www.ks.uiuc.edu/Development/Download/download.cgi?PackageName=VMD
+
+
+ ------- To view a lammps trajectory in VMD --------
+
+The system coordinates are initialy stored in a LAMMPS' ".data" file.
+(If that file was built with moltemplate, it will be named "system.data".)
+
+The first step is to view that file.
+Then you should create a ".psf" file
+(The .psf file is necessary after you run the simulation 
+ for viewing trajectories.)
+
+1) Build a PSF file for use in viewing with VMD 
+
+a) Start VMD
+b) Menu  Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+   topo readlammpsdata system.data full
+   animate write psf system.psf
+
+You will see a snapshot of the system on the screen.
+(presumably the initial conformation at t=0)
+
+2) 
+
+Later once you have run a simulation, 
+to Load a trajectory in VMD:
+
+  Start VMD
+  Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+  (Don't close the window yet.)
+ -Browse to select the trajectory file
+  (It usually has names like "traj.lammpstrj".  It depends on how you saved it.)
+  If necessary, for "file type" select: "LAMMPS Trajectory".
+  (However VMD should recognize the file type by the file extension.)
+  Load it.
+
+
+
+
+
+##################### PERIODIC BOUNDARY CONDITIONS #####################
+  If you are only simulating a single molecule and you are not 
+  using periodic boundary conditions, then ignore everything below.
+########################################################################
+
+   ----  A note on trajectory format: -----
+If the trajectory is the standard LAMMPS format, (aka a "DUMP" file with 
+a ".lammpstrj" extension), then it's a good idea when you run the simulation
+to tell LAMMPS you want to store the information needed for showing periodic
+boundary conditions.  (Even if you are not using periodic boundaries.  
+It never hurts to include a tiny bit of extra information.) To do that,
+I've been using this command in my LAMMPS scripts to create the trajectories:
+
+  dump 1 all custom 5000 traj.lammpstrj id mol type x y z ix iy iz
+
+(Also: it's a good idea to use an atom_style which supports molecule-ID numbers 
+so that you can assign a molecule-ID number to each atom. I think this is needed
+to wrap atom coordinates visually without breaking molecules in half. Again
+you don't need to worry about this if you are not using periodic boundaries.)
+
+
+3) -----  Wrap the coordinates to the unit cell
+          (without cutting the molecules in half)
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu  Extensions->Tk Console
+d) Try entering these commands:
+
+    pbc wrap -compound res -all
+    pbc box
+
+    ----- Optional ----
+    Sometimes the solvent or membrane obscures the view of the solute.
+    It can help to shift the location of the periodic boundary box 
+    To shift the box in the y direction (for example) do this:
+
+    pbc wrap -compound res -all -shiftcenterrel {-0.5 -0.5 -0.5}
+    pbc box -shiftcenterrel {-0.5 -0.5 -0.5}
+
+    Distances are measured in units of box-length fractions, not Angstroms.
+
+    Alternately if you have a solute whose atoms are all of type 1, 
+    then you can also try this to center the box around it:
+
+    pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+4) 
+    You should check if your periodic boundary conditions are too small.
+    To do that:
+       select Graphics->Representations menu option
+       click on the "Periodic" tab, and 
+       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
+
+5) Optional: If you like, change the atom types in the PSF file so 
+   that VMD recognizes the atom types, use something like:
+
+sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
+sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
+sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
+
+(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/images/stage2_interior.jpg b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/images/stage2_interior.jpg
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z&mrfnn5Nx!uJ7Z_?${lwd<zpa=U>;=TK=o$#rYSnXKrle5i(}8<ezteWvi~M!yBgu
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diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/images/vmd_colorscale_jet.tcl b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/images/vmd_colorscale_jet.tcl
new file mode 100644
index 0000000000..7434eca99e
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/images/vmd_colorscale_jet.tcl
@@ -0,0 +1,87 @@
+
+proc lerpcolor { col1 col2 alpha } {
+  set dc [vecsub $col2 $col1]
+  set nc [vecadd $col1 [vecscale $dc $alpha]]
+  return $nc  
+}
+
+proc coltogs { col } {
+  foreach {r g b} $col {}
+  set gray [expr ($r + $g + $b) / 3.0]
+  return [list $gray $gray $gray]
+}
+
+proc jet_tricolor_scale {} {
+  display update off
+  set mincolorid [expr [colorinfo num] - 1]
+  set maxcolorid [expr [colorinfo max] - 1]
+  set colrange [expr $maxcolorid - $mincolorid]
+  set colhalf [expr $colrange / 2]
+  for {set i $mincolorid} {$i < $maxcolorid} {incr i} {
+    set colpcnt [expr ($i - $mincolorid) / double($colrange)]
+
+    # The following color definitions for "jet" sort-of came from:
+    #http://stackoverflow.com/questions/7706339/grayscale-to-red-green-blue-matlab-jet-color-scale
+    # but it was missing "green", so I inserted a green somewhere in the middle.
+
+    # darkblue/violet 0.0
+    set color0 { 0.08 0.0 0.77 }
+
+    # blue 0.19
+    set color1 { 0.0 0.0 1.0 }
+
+    # cyan 0.34
+    set color2 { 0.0 1.0 1.0 }
+
+    # turquoise 0.4001
+    set color3 { 0.0 1.0 0.78 }
+
+    # green 0.445
+    set color4 { 0.0 1.0 0.0 }
+
+    # chartreuse 0.535
+    set color5 { 0.875 1.0 0.0 }
+
+    # yellow 0.69
+    set color6 { 1.0 1.0 0.0 }
+
+    # orange 0.73
+    set color7 { 1.0 0.25 0.0 }
+
+    # red 0.755
+    set color8 { 1.0 0.0 0.0 }
+
+    # darkred 1.0
+    set color9 { 0.93 0.0 0.0 }
+
+    if { $colpcnt < 0.19 } {
+      set nc [lerpcolor $color0 $color1 [expr $colpcnt/(0.19-0.0)]]
+    } elseif { $colpcnt < 0.34 } {
+      set nc [lerpcolor $color1 $color2 [expr ($colpcnt-0.19)/(0.34-0.19)]]
+    } elseif { $colpcnt < 0.4001 } {
+      set nc [lerpcolor $color2 $color3 [expr ($colpcnt-0.34)/(0.4001-0.34)]]
+    } elseif { $colpcnt < 0.445 } {
+      set nc [lerpcolor $color2 $color3 [expr ($colpcnt-0.4001)/(0.445-0.4001)]]
+    } elseif { $colpcnt < 0.535 } {
+      set nc [lerpcolor $color3 $color4 [expr ($colpcnt-0.445)/(0.535-0.445)]]
+    } elseif { $colpcnt < 0.69 } {
+      set nc [lerpcolor $color4 $color5 [expr ($colpcnt-0.535)/(0.69-0.535)]]
+    } elseif { $colpcnt < 0.73} {
+      set nc [lerpcolor $color5 $color6 [expr ($colpcnt-0.69)/(0.73-0.69)]]
+    } elseif { $colpcnt < 0.755} {
+      set nc [lerpcolor $color6 $color7 [expr ($colpcnt-0.73)/(0.755-0.73)]]
+    } else {
+      set nc [lerpcolor $color7 $color8 [expr ($colpcnt-0.755)/(1.0-0.755)]]
+    }
+
+    #    set nc [coltogs $nc]
+    foreach {r g b} $nc {}
+    puts "index: $i $r $g $b   -- $colpcnt"
+    display update ui
+    color change rgb $i $r $g $b 
+  }
+  display update on
+}
+
+jet_tricolor_scale
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/README_how_to_generate_system_lt.sh b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/README_how_to_generate_system_lt.sh
new file mode 100755
index 0000000000..c23b222fa1
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/README_how_to_generate_system_lt.sh
@@ -0,0 +1,19 @@
+  # First, rescale and interpolate the positions
+  # where the monomers will be located.  (This step is not needed
+  # if the coords_orig.raw file already has correct coordinates.)
+  # The first argument, 32768 is the number of atoms in the desired file.
+  # The second argument, 1.6198059 = 4.25^(1/3), tells interpolate_coords.py
+  # to multiply all the coordinates (scale them up) by 1.6198059.
+
+  ./interpolate_coords.py 32768 1.6198059 < coords_orig.raw > coords.raw
+
+  # Then, build the "system.lt" file
+
+  ./generate_system_lt.py 32768 51 < coords.raw > system.lt
+
+  # 32768 is the number of monomers in the polymer
+  # (which may be different from the number of coordinates
+  # in the "coords_orig.raw" file)  This number will vary 
+  # depending on how long you want the polymer to be.
+  # The second argument "51" is the average interval between
+  # condensin anchors (IE the "loop size" in monomers.)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/README_length_flexibility_details.txt b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/README_length_flexibility_details.txt
new file mode 100644
index 0000000000..1d30ceb170
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/README_length_flexibility_details.txt
@@ -0,0 +1,57 @@
+---- Andrew's comments ----
+
+The two-stage model at the end of Naumova et al Science 2013 uses the "30nm-fiber" model, whose details are (somewhat vaguely) described in the supplemental materials section.
+
+For the 10nm model, 
+    n=128000, 
+    L=200, 
+    U(alpha)=5*(1 - cos(alpha))
+    bond_length=1.0     (=10nm)
+    sigma=1.0 (particle radius = 10nm)
+
+30nm-fiber model details:
+"The 30nm-like fiber was modeled by increasing the volume of each monomer and the amount of DNA represented by each monomer by a factor of 4.25, while keeping other parameters the same at the monomer level."
+
+I interpret this to mean that, for the 30nm model, 
+    n=128000/4.25~=30117
+    L=200/4.25~=47
+    U(alpha)=1.17647*(1 - cos(alpha))    (5/4.25=1.17647)
+To increase the volume by a factor o 4.25, originally I thought I should increase the "sigma" parameter from 1.0 to 4.25^(1/3)~=1.6198.  But I suspect that the bond-lengths between monomers should be fixed at 1.0.  If that is the case, then, perhaps I should increase "sigma" from 1.0 to 4.25^(1/2)~=2.061552, and keep the bond-length fixed at 1.0 (which in the units used by thsi paper, corresponds to 10nm).  (That would increase the volume of a cylinder of radius "sigma" and length="bond-length" by a factor of 4.25)
+    bond_length=1.0 (10nm again)
+    sigma=2.061552  (Yes, this is less than 3.0<-->30nm. See below.)
+
+
+
+
+--- Excerpts from the Supplemental section of Naumova et al Science 2013 ---
+
+From p. 18 of the supplemental materials section of Naumova et al Science 2013.
+
+    (This section was probably written by Maxim Imakaev.)
+
+    In vivo, the structure of the chromatin fiber can be complicated and many details remain unknown, particularly in metaphase. Given this uncertainty, we simulated chromatin as a homogeneous “beads-on-a-string� polymer fiber. We consider a 10nm fiber, as the pervasiveness of the 30nm fiber in vivo has become increasingly contested. In our simulations, 77Mb is represented by a densely-packed 10nm fiber of 128,000 monomers. Each monomer represents a 10nm-sized DNA-histone complex containing 3 nucleosomes (around 600bp). The fiber has a persistence length of 4 monomers (~2.4Kb), which is based on earlier estimates of 5-10 nucleosomes for interphase (14). Those estimates arise from the assumption that 5-10 linker DNA fragments, each of 20-40bp, can collectively provide flexibility equal to that of the 150bp persistence length of DNA. Binding of proteins to the linker DNA (e.g. histone H1) and interactions between neighboring nucleosomes can further constrain dynamics, requiring more linkers to provide the persistence length. Due to the tight packing of nucleosomes in metaphase, we use the upper limit of this range, i.e. 12 nucleosomes.
+    For the consecutive loops on a scaffold model (the final folded state model with the best agreement with Hi-C data), we also performed simulations with a more flexible 10nm fiber, or with a 30nm fiber, and found similar results. The more flexible 10nm fiber was modeled by decreasing persistence length to 1.8 monomers. The 30nm-like fiber was modeled by increasing the volume of each monomer and the amount of DNA represented by each monomer by a factor of 4.25, while keeping other parameters the same at the monomer level. We note that a classic model of a 30nm fiber is much less dense than a compact metaphase chromosome. A textbook model of a 30nm fiber assumes packing of about 6 nucleosomes per 10nm of fiber length. This model predicts that only 28% of the volume of the fiber (a 30nm-diameter cylinder) is occupied by nucleosomes, assuming a nucleosome shell volume of 328 nm^3. This is much less than the estimated 30-50% density of nucleosomes in a metaphase chromosome, assuming a diameter of 600nm, a packing density of 50-70 Mb/um, and the same nucleosome volume. (See also (15), which gives an estimate of 0.14-0.18 pg/μm for DNA only, and would give about twice the density if DNA is counted with nucleosomes). As follows, these fibers would have to interdigitate, and fill in gaps within each other. We account for this overlap by assuming the effective diameter of the fiber to be less than 30nm. The effective diameter was chosen to make the volume of the fiber equal the total volume of all the nucleosomes.
+
+   We accounted for topoisomerase II activity by allowing chromatin fibers to pass through each other, while still having excluded volume interactions. This was achieved by using a soft-core Lennard-Jones potential with 1kT energy cost for monomer overlap (see below). This allows for changes in the topological state of a chromosome that are known to occur during compaction in vivo.
+
+Our simulations of a two-step folding process show that Hi-C data for mitotic chromosomes is consistent with a linearly compressed array of consecutive chromatin loops. Whereas mechanisms for formation of consecutive chromatin loops have been proposed, the process of axial compression is less understood. Chromatid compression cannot be accomplished by increased chromatin-chromatin affinity alone, as this would lead to condensation into a globular geometry (14, 16, 17). However, mechanisms which locally compress the fiber of loop bases naturally allow for anisotropic compression into a shorter and thicker fiber, with the same width regardless of chromosome length (18). Differences in the duration or efficiency of the first and second stages of chromosomal condensation provide a natural mechanism for condensation-related proteins to separately affect mitotic chromosome length and width (19). We also note that the axis of loop-bases in our two-stage model does not necessarily form a continuous and rigid scaffold (Figure S26). As follows, we remain agnostic about the molecular details of the chromosomal scaffold, which might for example be formed by a network consisting of protein-protein and/or protein-DNA interactions (20).
+
+   1. Polymer simulations
+
+    To perform Langevin dynamics polymer simulations we used OpenMM, a high-performance GPU-assisted molecular dynamics API (21, 22). To represent chromatin fibers as polymers, we used a sequence of spherical monomers of 1 unit of length in diameter. Here and below all distances are measured in monomer sizes, set to be 10nm unless specified otherwise.  Neighboring monomers are connected by harmonic bonds, with a potential U = 100*(r - 1)^2 (here and below in units of kT). Polymer stiffness is modeled with a three point interaction term, with the potential U = 5*(1 - cos(alpha)), where alpha is the angle between neighboring bonds.  All monomers interact via either a shifted Lennard-Jones (LJ) repulsive potential, or an attractive Lennard-Jones potential. At high densities in a confined volume, the details of the inter-monomer interactions become negligible due to screening (23), and we therefore used the computationally efficient shifted LJ potential. The shifted LJ potential allows for a short-range repulsion by truncating the LJ potential at its minimum and shifting the minimum to zero: U = 4 * (1/r^12 - 1/r^6) + 1, for r<2^(1/6); U=0 for r > 2^(1/6). The shifted LJ potential is one of the most computationally efficient repulsive potentials due to a very short cutoff radius.
+
+    To allow chain passing, which represents activity of topoisomerase II, we softened the shifted LJ potential by truncating the interaction energy at Ecutoff = 1 kT. At energies more than 0.5 Ecutoff, the LJ potential was softened via: Usoftened = 0.5 * Ecutoff * (1 + tanh(2*U/Ecutoff - 1)). To avoid numerical 19instabilities in the calculation of U at r ~ 0, the interaction radius r was truncated at r=0.3 via: rtruncated = (r^10 + (0.3)^10)^0.1, which introduced negligible shift in a final softened potential. For an attractive LJ potential, we used: U = 4 * e * (1/r^12 - 1/r^6), with e = 0.46 kT, slightly below the theta-temperature.  The attractive potential was similarly softened at 2 kT and cut off at r=2.5. Unless noted, we used a softened shifted LJ repulsive potential.
+
+    Polymer models were visualized using Pymol and Rasmol. For images with loop bases highlighted, a base of each loop and 3 monomers surrounding it in each direction were labeled in red.
+
+   SECTIONS 2-5 SKIPPED
+
+6. Two-stage process: linear compaction - axial compression
+
+To simulate the two-stage process of metaphase chromosome folding, we used the 30nm fiber representation described above for its computational efficiency. Simulations were initialized from 30000 monomer fractal globule conformations; fractal globule is a model for interphase chromatin organization. First, random consecutive loops with L=100 monomers (see above) were introduced, and anchors of neighboring loops were brought together using harmonic springs with a potential U = k * (r – r0)2; r0=0.5. To avoid abrupt motion of the loop anchors, the force was gradually turned on over the first
+300000 timesteps, with k linearly increasing in time from 0 to 10 kT. We used softened shifted repulsive LJ potential for inter-monomer interaction.
+
+Upon completion of linear compaction, axial compression was initiated. This involves following changes: the repulsive LJ force is replaced with an attractive LJ force for all monomers, and the chromosomal core of loop anchors is homogeneously compressed. To achieve the latter, all anchor pairs separated by less than 30 anchors were attracted via a potential U = step(d-3) * abs(d-3) * 10 kT, which implements a constant attractive force between two anchors if they are separated by a distance larger than 3. The interactions between neighboring loop anchors were kept throughout this process.
+
+To obtain the contact map from this simulation, 50 independent runs of 1.5e7 timesteps were performed, and 250 conformations were collected from the second half of each run. The contact map was calculated from all conformations of all runs at a 30-monomer resolution, and was further averaged over three 10000-monomer blocks along the diagonal of the heatmap. The latter was done to show contact map at a relevant length scale (0 to 25 Mb), and to achieve a better averaging of the contact map.
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/calc_table.sh b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/calc_table.sh
new file mode 100755
index 0000000000..aed66719f0
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/calc_table.sh
@@ -0,0 +1,8 @@
+
+
+for ((i=0; i<60; i++)); do echo "$((i+1)) " `echo "$i*0.05" | bc` 0 0; done
+
+echo 61 3.0 0 -5
+
+for ((i=61; i<=4000; i++)); do echo "$((i+1)) " `echo "$i*0.05" | bc` `echo "($i-60)*0.5"|bc` -10; done
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/condensin.lt b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/condensin.lt
new file mode 100644
index 0000000000..f8dfea089b
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/condensin.lt
@@ -0,0 +1,47 @@
+# This file contains the definition of a molecule named "CondensinMonomer".
+# (This particular molecule contain only one atom, but that is up to you.)
+# Later, multiple CondensinMonomers can be connected together to build a molecule.
+
+
+
+CondensinMonomer {
+
+  # atom-id  mol-id(ignore)  atom-type    q      x        y        z
+
+  write("Data Atoms") {
+    $atom:a     $mol          @atom:A   0.000  0.00000  0.00000  0.00000
+  }
+
+  # (The x y z positions will be changed later with move commands
+  #  You can spedify charge and other properties by changing the atom_style.)
+
+
+
+  # atom-type  mass
+
+  write_once("Data Masses") {
+    @atom:A     1.0
+  }
+
+  # pairwise interactions (between non-bonded atoms):
+  #
+  #   U(r) = 4*eps*((r/sig)^12 - (r/sig)^6)
+  # 
+  # Note: when sigma=0.8908987181403393=2^(1/6), the minimia is at r=1.0
+  #
+  #           atom-type atom-type  pair_style     epsilon        sigma
+
+  write_once("In Settings") {
+    # I usually use sigma = 2^(-(1/6)), with a cutoff of 1
+    #pair_coeff  @atom:A  @atom:A   lj/cut  1.0 0.8908987181403393 1.0
+    # In the 2013 Science (metaphase) paper, Imakaev used sigma=1.0
+    # with a cutoff of 2^(1/6).  Here we are trying to reproduce his results.
+    #   10nm fiber
+    #pair_coeff  @atom:A  @atom:A   lj/cut   1.0      1.0   1.122462048309373
+    #    30nm fiber (4.25^(1/2)=2.0615528128088303)
+    #pair_coeff @atom:A @atom:A lj/cut 1.0 2.0615528128088303 2.314014792963349
+    #    30nm fiber (4.25^(1/3)=1.6198059006387417)
+    pair_coeff @atom:A @atom:A lj/cut 1.0 1.6198059006387417 1.8181706490945708
+  }
+
+} # CondensinMonomer
diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/coords_orig.raw b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/coords_orig.raw
new file mode 100644
index 0000000000..9137c70616
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/coords_orig.raw
@@ -0,0 +1,32768 @@
+-25.8563 0.5868639 -10.5686
+-26.7104 0.5123159 -10.988
+-26.6472 -0.3489721 -10.3989
+-27.477 0.09032793 -9.96323
+-27.5656 0.5432849 -9.07679
+-26.9532 1.30193 -9.02479
+-27.7767 1.68179 -8.50491
+-28.3972 2.40457 -8.91213
+-28.6132 3.17136 -9.43966
+-29.5915 2.93084 -9.73989
+-29.9486 2.90331 -8.78678
+-29.5668 3.82558 -8.58056
+-29.4603 4.69627 -9.07626
+-29.3895 5.66981 -9.03451
+-30.1683 5.95262 -9.57885
+-29.7252 6.82771 -9.62399
+-29.3815 6.72967 -10.6049
+-29.3359 7.11535 -11.5251
+-28.6608 7.01853 -12.2411
+-29.4269 7.23933 -12.8807
+-28.8974 7.95352 -13.1355
+-28.0615 8.41522 -13.369
+-28.0899 7.83209 -14.2049
+-28.9177 7.60378 -14.7609
+-28.5783 7.72824 -15.6631
+-28.8091 8.6176 -15.7699
+-27.8292 8.72143 -15.4435
+-27.0719 9.11061 -15.8328
+-27.6533 9.78633 -16.3367
+-27.7805 10.078 -15.4008
+-27.4267 11.0102 -15.2806
+-26.759 11.2425 -15.9727
+-25.8124 10.7779 -16.0688
+-25.9429 9.74176 -16.1052
+-25.4567 8.84701 -16.0595
+-25.0517 8.38721 -16.808
+-24.4227 9.04521 -17.207
+-23.8866 9.76185 -17.5133
+-24.3909 10.0475 -16.6904
+-25.0046 9.89792 -16.0027
+-24.2884 10.043 -15.2759
+-23.7492 10.8581 -14.9341
+-23.4663 10.2023 -14.2305
+-22.567 9.78524 -14.4336
+-22.3801 10.3667 -13.6503
+-22.207 11.2232 -14.0766
+-22.1804 11.7239 -14.9411
+-21.7644 12.6471 -14.7781
+-20.9193 12.8327 -14.2212
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diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/generate_system_lt.py b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/generate_system_lt.py
new file mode 100755
index 0000000000..796347bb0b
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/generate_system_lt.py
@@ -0,0 +1,301 @@
+#!/usr/bin/env python
+
+err_msg = """
+Usage:
+
+   generate_system_lt.py n < monomer_coords.raw > system.lt
+
+Example:
+
+   generate_system_lt.py 30118 47 < coords.raw > system.lt
+
+Explanation:
+     ARGUMENTS:
+         n = total length of the polymer (in monomers)
+         L = the (average) length of each condensin interval (Poisson-
+             distributed)  This is also 1/probability that each monomer
+             is a "condensin monomer".
+
+   (Note: 30117 ~= 128000/4.25, but using 30118 makes interpolation cleaner,
+          and 47 = 200/4.25. Note that 128000 and 200 are for the 10nm model.
+          See the supplemental section of Naumova et al Science 2013, p 18.)
+
+"""
+
+
+import sys
+import random
+from math import *
+
+# Parse the argument list:
+if len(sys.argv) <= 2:
+    sys.stderr.write("Error:\n\nTypical Usage:\n\n"+err_msg+"\n")
+    exit(1)
+N=int(sys.argv[1])
+L=float(sys.argv[2])
+if len(sys.argv) > 3:
+    delta_x = float(sys.argv[3])
+else:
+    delta_x = 2.0
+if len(sys.argv) > 4:
+    x_offset = float(sys.argv[4])
+else:
+    x_offset = -((N-1.0)/2) * delta_x
+
+
+coords = [[0.0, 0.0, 0.0] for i in range(0,N)]
+lines = sys.stdin.readlines()
+if len(lines) != N:
+    sys.stderr.write("Error: Number of lines in input file ("+str(len(lines))+")\n"
+                     "       does not match first argument ("+str(N)+")\n")
+    exit(1)
+for i in range(0, N):
+    coords[i] = map(float, lines[i].split())
+
+# Now calculate the box_boundaries:
+box_bounds_min = [0.0, 0.0, 0.0]
+box_bounds_max = [0.0, 0.0, 0.0]
+for i in range(0, N):
+    for d in range(0, 3):
+        if i == 0:
+            box_bounds_min[d] = coords[i][d]
+            box_bounds_max[d] = coords[i][d]
+        else:
+            if coords[i][d] > box_bounds_max[d]:
+                box_bounds_max[d] = coords[i][d]
+            if coords[i][d] < box_bounds_min[d]:
+                box_bounds_min[d] = coords[i][d]
+
+# Now scale the box boundaries outward by 50%
+box_scale = 1.5
+for d in range(0,3):
+    box_bounds_cen    = 0.5*(box_bounds_max[d] + box_bounds_min[d])
+    box_bounds_width  = box_bounds_max[d] - box_bounds_min[d]
+    box_bounds_min[d] = box_bounds_cen - 0.5*box_scale*box_bounds_width
+    box_bounds_max[d] = box_bounds_cen + 0.5*box_scale*box_bounds_width
+
+# Now calculate the direction each molecule should be pointing at:
+direction_vects = [[0.0, 0.0, 0.0] for i in range(0,N)]
+for d in range(0, 3):
+     direction_vects[0][d] = coords[1][d] - coords[0][d]
+     direction_vects[N-1][d] = coords[N-1][d] - coords[N-2][d]
+for i in range(1, N-1):
+    for d in range(0, 3):
+         direction_vects[i][d] = coords[i+1][d] - coords[i-1][d]
+
+# Optional: normalize the direction vectors
+for i in range(1, N-1):
+    direction_len = 0.0
+    for d in range(0, 3):
+        direction_len += (direction_vects[i][d])**2
+    direction_len = sqrt(direction_len)
+    for d in range(0, 3):
+        direction_vects[i][d] /= direction_len
+
+# Now, begin writing the text for the system.lt file:
+
+sys.stdout.write(
+"""
+import "monomer.lt"      # <-- defines "Monomer"
+import "condensin.lt"    # <-- defines "CondensinMonomer"
+
+
+"""
+)
+
+
+
+# Figure out which monomers are "Monomers" and which monomers are 
+# "CondensinMonomers"
+
+ic = 0 # count the number of condensins added so far
+condensin_is_here = [False for i in range(0, N)]
+for i in range(0, N):
+    #add_condensin_here = random.random() <  (1.0 / L)
+    add_condensin_here = random.random() <  (1.0 / (L-2.0))
+
+    # We do not allow condensin at successive sites separated by less than 2
+    # subunits (the "L-2.0" above is to compensate for this)
+    if (((i > 0) and condensin_is_here[i-1]) or
+        ((i > 1) and condensin_is_here[i-2])):
+        add_condensin_here = False
+
+    if add_condensin_here:
+        condensin_is_here[i] = True
+        ic += 1
+Nc = ic
+
+
+ic = 0
+for i in range(0, N):
+    if condensin_is_here[i]:
+        sys.stdout.write("condensins["+str(ic)+"] = new CondensinMonomer.scale(0.5,0.8,0.8).rotvv(1,0,0,")
+        ic+=1
+    else:
+        sys.stdout.write("monomers["+str(i)+"] = new Monomer.scale(0.5,0.8,0.8).rotvv(1,0,0,")
+    sys.stdout.write(str(direction_vects[i][0])+","
+                     +str(direction_vects[i][1])+","
+                     +str(direction_vects[i][2])+
+                     ").move("
+                     +str(coords[i][0])+","
+                     +str(coords[i][1])+","
+                     +str(coords[i][2])+")\n")
+
+    #if condensin_is_here[i]:
+    #    if i < N-1:
+    #        sys.stdout.write("\n"
+    #                         "#(override the dihedral angle for this monomer)\n"
+    #                         "write(\"Data Dihedrals\") {\n"
+    #                         "  $dihedral:twistor"+str(i+1)+" @dihedral:CondensinMonomer/TWISTOR $atom:monomers["+str(i)+"]/t $atom:monomers["+str(i)+"]/c $atom:monomers["+str(i+1)+"]/c $atom:monomers["+str(i+1)+"]/t\n"
+    #                         "}\n"
+    #                         "\n")
+
+
+
+sys.stdout.write(
+"""
+
+# ---------------- simulation box -----------------
+
+# Now define a box big enough to hold a polymer with this (initial) shape
+
+"""
+)
+
+
+sys.stdout.write("write_once(\"Data Boundary\") {\n"
+                 +str(box_bounds_min[0])+"  "+str(box_bounds_max[0])+" xlo xhi\n"
+                 +str(box_bounds_min[1])+"  "+str(box_bounds_max[1])+" ylo yhi\n"
+                 +str(box_bounds_min[2])+"  "+str(box_bounds_max[2])+" zlo zhi\n"
+                 "}\n\n\n")
+
+
+sys.stdout.write(
+"""
+# What kind of boundary conditions are we using?
+
+write_once("In Init") {
+  boundary s s s      # <-- boundary conditions in x y z directions
+  #boundary p p p      # <-- boundary conditions in x y z directions
+}
+# "p" stands for "periodic"
+# "s" stands for "shrink-wrapped" (non-periodic)
+
+
+# ---- Bonds ----
+
+
+write_once("In Settings") {
+  #  10nm model:
+  #bond_coeff @bond:backbone harmonic 100.0 1.0
+  #  30nm fiber (4.25^(1/3)=1.6198059006387417)
+  bond_coeff @bond:backbone harmonic 100.0 1.6198059006387417
+}
+
+
+"""
+)
+
+
+sys.stdout.write("write(\"Data Bonds\") {\n")
+
+# Old bond-loop was simple:
+#for i in range(0, N-1):
+#     sys.stdout.write("  $bond:b"+str(i+1)+" @bond:backbone $atom:monomers["+str(i)+"]/a  $atom:monomers["+str(i+1)+"]/a\n")
+
+ic = 0
+for i in range(0, N-1):
+    #sys.stderr.write("i="+str(i)+", ic="+str(ic)+", Nc="+str(Nc)+"\n")
+
+    # Figure out if the first atom in the bond pair 
+    # belongs to a regular Monomer or a CondensinMonomer
+    if condensin_is_here[i]:
+        sys.stdout.write("  $bond:b"+str(i+1)+" @bond:backbone $atom:condensins["+str(ic)+"]/a")
+        ic+=1
+    else:
+        sys.stdout.write("  $bond:b"+str(i+1)+" @bond:backbone $atom:monomers["+str(i)+"]/a")
+
+    # Do the same thing for the second atom in the bond pair
+    if condensin_is_here[i+1]:
+        assert(ic<Nc)
+        sys.stdout.write("  $atom:condensins["+str(ic)+"]/a\n")
+    else:
+        sys.stdout.write("  $atom:monomers["+str(i+1)+"]/a\n")
+
+sys.stdout.write("}\n\n\n")
+
+
+sys.stdout.write("""
+
+write_once("Data Angles By Type") {
+  @angle:backbone  @atom:*  @atom:*  @atom:*  @bond:backbone  @bond:backbone
+}
+
+write_once("In Settings") {
+  # Most parameters here were taken from the supplemental material of 
+  # Naumova et al. Science 2013 (simulations by Maxim Imakaev, see Supp Mat)
+  #angle_coeff @angle:backbone cosine 5.0                 #<-10nm fiber
+  angle_coeff @angle:backbone cosine 1.1764705882352942  #<-30nm fiber
+}
+
+""")
+
+
+sys.stdout.write(
+"""
+
+# ---- Condensins randomly located on the polymer ----
+
+# Stage 1:
+# Add bonds between consecutive condensin anchors.
+# Imakaev calls this "stage 1: linear compaction":
+
+"""
+)
+
+sys.stdout.write("write(\"Data Bonds\") {\n")
+ic = 0
+for i in range(0, N):
+    if condensin_is_here[i]:
+        if (0 < ic):
+            sys.stdout.write("  $bond:bstage1_"+str(ic-1)+"  @bond:stage1  $atom:condensins["+str(ic-1)+"]/a $atom:condensins["+str(ic)+"]/a\n")
+        ic += 1
+
+sys.stdout.write("}\n\n")
+
+
+
+sys.stdout.write("""
+
+# Stage 2:
+# Add additional bonds between all pairs of condensin anchors
+# in a window of |ic-jc| <= 30 anchors (along the chain).
+# In the paper, they call this stage 2 axial compression.
+
+write("Data Bonds") {
+""")
+
+jcwindowsize = 30
+for ic in range(0, Nc):
+    #jcmin = max(ic-jcwindowsize, 0)
+    #jcmax = min(ic+jcwindowsize, Nc-1)
+    jcmax = min(ic+jcwindowsize, Nc-1)
+    for jc in range(ic+2, jcmax+1):
+        sys.stdout.write("  $bond:bstage2_"+str(ic)+"_"+str(jc)+"  @bond:stage2  $atom:condensins["+str(ic)+"]/a  $atom:condensins["+str(jc)+"]/a\n")
+
+sys.stdout.write("}\n")
+
+
+sys.stdout.write("""
+
+write_once("In Settings") {
+  # stage 1 bonds are initially off
+  bond_coeff @bond:stage1 harmonic 0.0 0.5   # <--(we can override this later)"
+  # stage 2 bonds are initially off
+  bond_coeff @bond:stage2 harmonic 0.0 0.0   # <--(we can override this later)"
+}
+
+""")
+
+sys.stdout.write("\n\n# "+str(Nc)+" condensin molecules added\n\n")
+sys.stderr.write("\n\n# "+str(Nc)+" condensin molecules added\n\n")
diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/interpolate_coords.py b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/interpolate_coords.py
new file mode 100755
index 0000000000..06f995931d
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/interpolate_coords.py
@@ -0,0 +1,74 @@
+#!/usr/bin/env python
+
+
+err_msg = """
+Usage:
+
+   interpolate_coords.py Ndesired [scale] < coords_orig.raw > coords.raw
+
+Example:
+
+   interpolate_coords.py 30118 3.0 < coords_orig.raw > coords.raw
+
+   # (Note: 30117 ~= 128000/4.25, but using 30118 makes interpolation cleaner.
+   #        See the supplemental section of Naumova et al Science 2013, p 18.)
+
+"""
+
+
+import sys
+from math import *
+
+# Parse the argument list:
+if len(sys.argv) <= 1:
+    sys.stderr.write("Error:\n\nTypical Usage:\n\n"+err_msg+"\n")
+    exit(1)
+
+n_new = int(sys.argv[1])
+
+if len(sys.argv) > 2:
+    scale = float(sys.argv[2])
+else:
+    scale = 1.0
+
+coords_orig = []
+
+lines = sys.stdin.readlines()
+
+for line in lines:
+    tokens = line.split()
+    if (len(tokens) > 0):
+        coords_orig.append(map(float, tokens))
+        g_dim = len(tokens)
+
+n_orig = len(coords_orig)
+
+if n_orig < 2:
+    sys.stderr.write("Error:\n\nInput file contains less than two lines of coordinates\n")
+    exit(1)
+
+if n_new < 2:
+    sys.stderr.write("Error:\n\nOutput file will contain less than two lines of coordinates\n")
+    exit(1)
+
+coords_new = [[0.0 for d in range(0, g_dim)] for i in range(0, n_new)]
+
+for i_new in range(0, n_new):
+    I_orig = (i_new) * (float(n_orig-1) / float(n_new-1))
+    i_orig = int(floor(I_orig))
+    i_remainder = I_orig - i_orig
+
+    if (i_new < n_new-1):
+        for d in range(0, g_dim):
+            coords_new[i_new][d] = scale*(coords_orig[i_orig][d]
+                                          +
+                                          i_remainder*(coords_orig[i_orig+1][d]-
+                                                       coords_orig[i_orig][d]))
+    else:
+        for d in range(0, g_dim):
+            coords_new[i_new][d] = scale*coords_orig[n_orig-1][d]
+
+    # print the coordates
+    for d in range(0, g_dim-1):
+        sys.stdout.write(str(coords_new[i_new][d]) + ' ')
+    sys.stdout.write(str(coords_new[i_new][g_dim-1]) + "\n")
diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/monomer.lt b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/monomer.lt
new file mode 100644
index 0000000000..9ef2b03984
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/monomer.lt
@@ -0,0 +1,84 @@
+# This file contains the definition of a molecule named "Monomer".
+# (This particular molecule contain only one atom, but that is up to you.)
+# Later, multiple monomers can be connected together to build a molecule.
+
+
+
+Monomer {
+
+  # atom-id  mol-id(ignore)  atom-type    q      x        y        z
+
+  write("Data Atoms") {
+    $atom:a     $mol          @atom:A   0.000  0.00000  0.00000  0.00000
+  }
+
+  # (The x y z positions will be changed later with move commands
+  #  You can spedify charge and other properties by changing the atom_style.)
+
+
+
+  # atom-type  mass
+
+  write_once("Data Masses") {
+    @atom:A     1.0
+  }
+
+  # pairwise interactions (between non-bonded atoms):
+  #
+  #   U(r) = 4*eps*((r/sig)^12 - (r/sig)^6)
+  # 
+  # Note: when sigma=0.8908987181403393=2^(1/6), the minimia is at r=1.0
+  #
+  #           atom-type atom-type  pair_style epsilon  sigma   rcutoff
+
+  write_once("In Settings") {
+    # I usually use sigma = 2^(-(1/6)), with a cutoff of 1
+    #pair_coeff  @atom:A  @atom:A   lj/cut  1.0 0.8908987181403393 1.0
+    # In the 2013 Science (metaphase) paper, Imakaev used sigma=1.0
+    # with a cutoff of 2^(1/6).  Here we are trying to reproduce his results.
+    #    10nm fiber
+    #pair_coeff  @atom:A  @atom:A   lj/cut   1.0      1.0   1.122462048309373
+    #    30nm fiber (4.25^(1/2)=2.0615528128088303)
+    #pair_coeff @atom:A @atom:A lj/cut 1.0 2.0615528128088303 2.314014792963349
+    #    30nm fiber (4.25^(1/3)=1.6198059006387417)
+    pair_coeff @atom:A @atom:A lj/cut 1.0 1.6198059006387417 1.8181706490945708
+  }
+
+} # Monomer
+
+
+
+
+# --------------------------------------------------------------------
+#
+# At some point we need to specify which force-field styles we want.
+# LAMMPS also allows you to customize the kinds of properties you want
+# each atom to have (the "atom_style"), such as charge, molecule-id, dipole etc.
+# I typically specify this here.  Doing it this way means that all systems built
+# from "Monomers" (ie which import "monomer.lt") share these atom-styles 
+# and force-field styles by default.  You can override these settings later.
+
+
+write_once("In Init") {
+  # Default styles for molecules built out of "Monomers"
+  units           lj
+  atom_style      full
+
+  bond_style      hybrid harmonic table linear 4001
+  angle_style     hybrid cosine
+  dihedral_style  none
+
+  #   If you need angles, dihedrals and impropers, uncomment or replace:
+  # angle_style     hybrid harmonic
+  # dihedral_style  hybrid fourier
+
+  pair_style      hybrid lj/cut 2.5
+
+  #   If you are using gpu acceleration uncomment these lines:
+  # package gpu force/neigh 0 0 1.0
+  # pair_style    hybrid lj/cut/gpu 4.0
+
+  pair_modify     mix arithmetic
+  special_bonds   lj/coul  1 1 1
+}
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/table_bonds_stage2.dat b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/table_bonds_stage2.dat
new file mode 100644
index 0000000000..1bfb911c09
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/table_bonds_stage2.dat
@@ -0,0 +1,4011 @@
+# This table contains the bond potential between condensin-anchors 
+# used by Imakaev in the Science 2013 (metaphase chromatin HiC) paper,
+# two-stage model, during stage 2.
+#
+# i r_i  U(r_i)  -dU/dr|r_i
+#   where U(r) = step(d-3) * abs(d-3) * 10
+
+STAGE2
+N 4001  FP 0 0  EQ 0
+
+1  0 0 0
+2  .05 0 0
+3  .10 0 0
+4  .15 0 0
+5  .20 0 0
+6  .25 0 0
+7  .30 0 0
+8  .35 0 0
+9  .40 0 0
+10  .45 0 0
+11  .50 0 0
+12  .55 0 0
+13  .60 0 0
+14  .65 0 0
+15  .70 0 0
+16  .75 0 0
+17  .80 0 0
+18  .85 0 0
+19  .90 0 0
+20  .95 0 0
+21  1.00 0 0
+22  1.05 0 0
+23  1.10 0 0
+24  1.15 0 0
+25  1.20 0 0
+26  1.25 0 0
+27  1.30 0 0
+28  1.35 0 0
+29  1.40 0 0
+30  1.45 0 0
+31  1.50 0 0
+32  1.55 0 0
+33  1.60 0 0
+34  1.65 0 0
+35  1.70 0 0
+36  1.75 0 0
+37  1.80 0 0
+38  1.85 0 0
+39  1.90 0 0
+40  1.95 0 0
+41  2.00 0 0
+42  2.05 0 0
+43  2.10 0 0
+44  2.15 0 0
+45  2.20 0 0
+46  2.25 0 0
+47  2.30 0 0
+48  2.35 0 0
+49  2.40 0 0
+50  2.45 0 0
+51  2.50 0 0
+52  2.55 0 0
+53  2.60 0 0
+54  2.65 0 0
+55  2.70 0 0
+56  2.75 0 0
+57  2.80 0 0
+58  2.85 0 0
+59  2.90 0 0
+60  2.95 0 0
+61 3.0 0 -5
+62  3.05 .5 -10
+63  3.10 1.0 -10
+64  3.15 1.5 -10
+65  3.20 2.0 -10
+66  3.25 2.5 -10
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diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/run.in.min b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/run.in.min
new file mode 100644
index 0000000000..c8c28cd7a1
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/run.in.min
@@ -0,0 +1,41 @@
+#########################################################
+#    Example how to run this file:
+#
+# 1) Choose a ransom seed (in this case 141203)
+#    (or use `bash -c 'echo $RANDOM'`)
+#
+# 2) Then, from the shell, invoke LAMMPS to collapse the polymer:
+#
+#   lmp_ubuntu_parallel -i run.in -var seed 141203
+#
+#########################################################
+# eg:
+# time mpirun -np 2 lmp_ubuntu_parallel -i run.in.min
+#########################################################
+
+# -- Init Section --
+
+include system.in.init
+
+# -- Atom Definition Section --
+
+read_data system.data
+
+# -- Settings Section --
+
+include system.in.settings
+
+# -- Run Section --
+
+dump    1 all custom 10000 traj_min.lammpstrj id mol type x y z ix iy iz
+thermo_style    custom step pe etotal vol epair ebond eangle edihed
+thermo_modify   norm no  #(report total energy not energy / num_atoms)
+thermo          100    #(time interval for printing out "thermo" data)
+
+# Now minimize the system:
+
+min_style quickmin
+min_modify dmax 0.05
+minimize 1.0e-7 1.0e-8 30000 100000000
+
+write_data system_after_min.data
diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/run.in.stage1 b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/run.in.stage1
new file mode 100644
index 0000000000..bf129df04f
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/run.in.stage1
@@ -0,0 +1,110 @@
+# PREREQUISITES:  You must run LAMMPS using "run.in.min" beforehand.
+#             (This will create the "system_after_min0.data" file needed below.)
+#########################################################
+# Run using:
+#
+#   lmp_ubuntu_parallel -i run.in.stage1
+#
+#########################################################
+#  GPUs:
+#  To enable gpu acceleration, make sure settings.in.init includes this line:
+#     package gpu force/neigh 0 0 1.0     (make sure it is not commented out.)
+#  ...and replace "lj/cut" in the "settings.in.init" and "settings.in.settings"
+#     files with "lj/cut/gpu"
+
+
+# -- Init Section --
+
+include system.in.init
+
+# -- Atom Definition Section --
+
+#read_data system.data
+read_data system_after_min.data
+
+# -- Settings Section --
+
+include system.in.settings
+
+# -- Run Section --
+
+# DON'T MINIMIZE FIRST UNLESS YOU CHOOSE THE CORRECT INITIAL KbondC FORMULA
+#thermo_style    custom step pe etotal vol epair ebond eangle edihed
+#thermo_modify   norm no  #(report total energy not energy / num_atoms)
+#thermo          20    #(time interval for printing out "thermo" data)
+#min_style sd
+#min_modify dmax 0.05
+#minimize 1.0e-7 1.0e-8 20000 1000000
+#write_data system_after_min_t=0.data
+
+
+mass      *  1.0
+timestep     0.005     #  "dt"
+dump         1 all custom 25000 traj_stage1.lammpstrj id mol type x y z ix iy iz
+reset_timestep  0
+
+
+#     --- run the simulation ---
+
+
+# set the velocity to zero
+velocity all create 0.0  123456
+
+# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve"
+# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
+
+#                           Tstart     Tstop    tdamp      randomseed
+
+fix fxlan all langevin       1.0        1.0     10.0         123456
+
+#                     pstart   pstop  pdamp(time-units, 2000 iters usually)
+#fix fxnph all nph x  -0.000   -0.000   1.0
+fix fxnve all nve 
+# (See http://lammps.sandia.gov/doc/fix_langevin.html)
+
+fix fxcenter all recenter 0.0 0.0 0.0
+
+thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
+thermo_modify   norm no  #(report total energy not energy / num_atoms)
+thermo          1000    #(time interval for printing out "thermo" data)
+
+#balance dynamic x 20 1.0 -out tmp.balance
+#balance x uniform
+
+
+variable nloop1 loop 300
+
+    label loop1
+
+    print "############### LOOP ${nloop1} ###############"
+
+    # Now, change the bond-strength between condensin monomers.
+    # From the Naumova et al Science 2013 paper (supp materials)
+    # "Two-stage model: linear compaction + axial compression"
+    # "First, random consecutive loops with L=100 monomers (see above) were 
+    #  introduced, and anchors of neighboring loops were brought together 
+    #  using harmonic springs with a potential U = k * (r – r0)2; r0=0.5.
+    #  To avoid abrupt motion of the loop anchors, the force was gradually 
+    #  turned on over the first 300000 timesteps, with k linearly increasing 
+    #  in time from 0 to 10 kT."
+    # Do this by changing the parameters in the force-field for these
+    # bonds.
+    #
+    #    Formula used for "bond_style harmonic":
+    # Ubond(r) = k*(r-r0)^2
+    #           bondType    style
+    #bond_coeff    1       harmonic    0.1  0.5
+  
+    variable time equal step
+    variable KbondC equal $((v_time+1)*(10.0/300000.0))
+    print "timestep = ${time}, KbondC = ${KbondC}" file KbondC_vs_time.dat
+
+    #bond_coeff    1       harmonic    ${KbondC}  0.5
+    bond_coeff    1       harmonic    ${KbondC}  0.5
+    run   1000
+  
+    next nloop1
+    jump SELF loop1
+
+write_data system_after_stage1.data
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/run.in.stage2 b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/run.in.stage2
new file mode 100644
index 0000000000..e429fc8825
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/run.in.stage2
@@ -0,0 +1,90 @@
+# PREREQUISITES:  You must run LAMMPS using "run.in.stage1" beforehand.
+#             (This will create the "system_after_stage1.data" file.)
+#########################################################
+# Run using:
+#
+#   lmp_ubuntu_parallel -i run.in.stage2
+#
+#########################################################
+# eg:
+# time mpirun -np 2 lmp_ubuntu_parallel -i run.in -var seed 1
+#########################################################
+#  GPUs:
+#  To enable gpu acceleration, make sure settings.in.init includes this line:
+#     package gpu force/neigh 0 0 1.0     (make sure it is not commented out.)
+#  ...and replace "lj/cut" in the "settings.in.init" and "settings.in.settings"
+#     files with "lj/cut/gpu"
+
+
+# -- Init Section --
+
+include system.in.init
+
+# -- Atom Definition Section --
+
+#read_data system.data
+read_data system_after_stage1.data
+
+# -- Settings Section --
+
+include system.in.settings
+
+# -- Run Section --
+
+
+mass      *  1.0
+timestep     0.005     #  "dt"
+dump         1 all custom 50000 traj_stage2.lammpstrj id mol type x y z ix iy iz
+reset_timestep  300000
+
+
+#     --- run the simulation ---
+
+# set the velocity to zero
+velocity all create 0.0  123456
+
+# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve"
+# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
+
+#                           Tstart     Tstop    tdamp      randomseed
+
+fix fxlan all langevin       1.0        1.0     10.0         123456
+
+#                     pstart   pstop  pdamp(time-units, 2000 iters usually)
+fix fxnve all nve 
+# (See http://lammps.sandia.gov/doc/fix_langevin.html)
+
+fix fxcenter all recenter 0.0 0.0 0.0
+
+thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
+thermo_modify   norm no  #(report total energy not energy / num_atoms)
+thermo          1000    #(time interval for printing out "thermo" data)
+
+#balance dynamic x 20 1.0 -out tmp.balance
+#balance x uniform
+
+#          atomTypes  pairStyle   epsilon sigma rcutoff
+#  10nm-fiber
+#pair_coeff    1 1     lj/cut      1.0     1.0   2.5
+#pair_coeff    2 2     lj/cut      1.0     1.0   2.5
+#  30nm fiber (4.25^(1/3)=1.6198059006387417)
+pair_coeff     1 1  lj/cut  1.0 1.6198059006387417 4.049514751596854
+pair_coeff     2 2  lj/cut  1.0 1.6198059006387417 4.049514751596854
+
+
+# During stage 2, add attractive forces between all pairs of non-consecutive
+# condensin anchors.  These forces are stored in the table file below:
+#          bondType   bondStyle      filename            label
+bond_coeff    2       table      table_bonds_stage2.dat  STAGE2
+
+# During stage 2, I assume the stage-1 bonds remain in place
+# (They have length 0.5.
+#  After 300000 timesteps during stage 1, the "k" value should be 10.0.)
+
+#          bondType   bondStyle    k     r0
+bond_coeff    1       harmonic    10.0  0.5
+
+timestep     0.005
+run 1700000
+
+write_data system_after_stage2.data
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/README.TXT
new file mode 100644
index 0000000000..09abbc4b2a
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/README.TXT
@@ -0,0 +1,70 @@
+ This example shows how to put a protein (inclusion) in a 
+ lipid bilayer mixture composed of two different lipids (DPPC and DLPC).
+ The DPPC lipid model is described here:
+      G. Brannigan, P.F. Philips, and F.L.H. Brown,
+      Physical Review E, Vol 72, 011915 (2005)
+ (The DLPC model is a truncated version of DPPC. Modifications discussed below.)
+ The protein model is described here:
+      G. Bellesia, AI Jewett, and J-E Shea, 
+      Protein Science, Vol19 141-154 (2010)
+
+--- PREREQUISITES: ---
+
+1) This example requires the "dihedral_style fourier", which is currently 
+in the USER-MISC package.  Build LAMMPS with this package enabled using
+   make yes-user-misc
+before compiling LAMMPS. 
+(See http://lammps.sandia.gov/doc/Section_start.html#start_3 for details.)
+
+2) This example may require additional features to be added to LAMMPS.
+If LAMMPS complains about an "Invalid pair_style", then
+ a) download the "additional_lammps_code" from 
+    http://moltemplate.org     (upper-left corner menu)
+ b) unpack it
+ c) copy the .cpp and .h files to the src folding of your lammps installation.
+ d) (re)compile LAMMPS.
+
+
+----- Details --------
+
+This example contains a coarse-grained model of a 4-helix bundle protein
+inserted into a lipid bilayer (made from a mixture of DPPC and DLPC).
+
+    -- Protein Model: --
+
+The coarse-grained protein is described in:
+   G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010)
+Here we use the "AUF2" model described in that paper.
+(The hydrophobic beads face outwards.)
+
+    -- Memebrane Model: --
+
+The DPPC lipid bilayer described in:
+     G. Brannigan, P.F. Philips, and F.L.H. Brown,
+     Physical Review E, Vol 72, 011915 (2005)
+and:
+     M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown
+     J. Chem. Phys. 135, 244701 (2011)
+
+As in Watson(JCP 2011), rigid bond-length constraints 
+have been replaced by harmonic bonds. 
+
+A truncated version of this lipid (named "DLPC") has also been added. 
+The bending stiffness of each lipid has been increased to compensate 
+for the additional disorder resulting from mixing two different types 
+of lipids together.  (Otherwise pores appear.)
+Unlike the original "DPPC" molecule model, the new "DPPC" and "DLPC" models 
+have not been carefully parameterized to reproduce the correct behavior in 
+a lipid bilayer mixture.
+
+
+-------------
+
+Instructions on how to build LAMMPS input files and 
+run a short simulation are provided in other README files.
+
+step 1)
+README_setup.sh
+
+step2)
+README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/README_run.sh
new file mode 100755
index 0000000000..9598e3b08d
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/README_run.sh
@@ -0,0 +1,33 @@
+# --- Running LAMMPS ---
+#  -- Prerequisites: --
+# The "run.in.nvt" file is a LAMMPS input script containing
+# references to the input scripts and data files
+# you hopefully have created earlier with moltemplate.sh:
+#   system.in.init, system.in.settings, system.data, and table_int.dat
+# If not, carry out the instructions in "README_setup.sh".
+#
+#  -- Instructions: --
+# If "lmp_linux" is the name of the command you use to invoke lammps,
+# then you would run lammps on these files this way:
+
+
+lmp_linux -i run.in.npt  # Run a simulation at constant pressure (tension)
+
+#or 
+
+lmp_linux -i run.in.nvt  # Run a simulation at constant volume
+
+#(Note: The constant volume simulation lacks pressure equilibration. These are
+#       completely separate simulations. The results of the constant pressure
+#       simulation are ignored when beginning the simulation at constant volume.
+#       This can be fixed.  Read "run.in.nvt" for equilibration instructions.)
+
+
+
+
+
+# If you have compiled the MPI version of lammps, you can run lammps in parallel
+#mpirun -np 4 lmp_linux -i run.in.npt
+#or
+#mpirun -np 4 lmp_linux -i run.in.nvt
+# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/README_setup.sh
new file mode 100755
index 0000000000..abf2fce64b
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/README_setup.sh
@@ -0,0 +1,28 @@
+# Use these commands to generate the LAMMPS input script and data file
+# (and other auxilliary files):
+
+
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+  # run moltemplate
+
+  moltemplate.sh system.lt
+
+  # This will generate various files with names ending in *.in* and *.data. 
+  # These files are the input files directly read by LAMMPS.  Move them to 
+  # the parent directory (or wherever you plan to run the simulation).
+
+  mv -f system.in* system.data ../
+
+  # The "table_int.dat" file contains tabular data for the lipid INT-INT atom 
+  # 1/r^2 interaction.  We need it too. (This slows down the simulation by x2,
+  # so I might look for a way to get rid of it later.)
+  cp -f table_int.dat ../
+
+  # Optional:
+  # The "./output_ttree/" directory is full of temporary files generated by 
+  # moltemplate.  They can be useful for debugging, but are usually thrown away.
+  rm -rf output_ttree/
+
+cd ../
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/README_visualize.txt
new file mode 100644
index 0000000000..019afc1444
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/README_visualize.txt
@@ -0,0 +1,87 @@
+
+ ------- To view a lammps trajectory in VMD --------
+
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.  
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu  Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+   topo readlammpsdata system.data full
+   animate write psf system.psf
+
+2) 
+
+Later, to Load a trajectory in VMD:
+
+  Start VMD
+  Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+  (Don't close the window yet.)
+ -Browse to select the trajectory file.
+  If necessary, for "file type" select: "LAMMPS Trajectory"
+  Load it.
+
+   ----  A note on trajectory format: -----
+If the trajectory is a DUMP file, then make sure the it contains the
+information you need for pbctools (see below.  I've been using this 
+command in my LAMMPS scripts to create the trajectories:
+
+  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
+
+It's a good idea to use an atom_style which supports molecule-ID numbers 
+so that you can assign a molecule-ID number to each atom.  (I think this 
+is needed to wrap atom coordinates without breaking molecules in half.)
+
+Of course, you don't have to save your trajectories in DUMP format, 
+(other formats like DCD work fine)  I just mention dump files 
+because these are the files I'm familiar with.
+
+3) -----  Wrap the coordinates to the unit cell
+          (without cutting the molecules in half)
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu  Extensions->Tk Console
+d) Try entering these commands:
+
+    pbc wrap -compound res -all
+    pbc box
+
+    ----- Optional ----
+    Sometimes the solvent or membrane obscures the view of the solute.
+    It can help to shift the location of the periodic boundary box 
+    To shift the box in the y direction (for example) do this:
+
+    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
+    pbc box -shiftcenterrel {0.0 0.15 0.0}
+
+    Distances are measured in units of box-length fractions, not Angstroms.
+
+    Alternately if you have a solute whose atoms are all of type 1, 
+    then you can also try this to center the box around it:
+
+    pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+4) 
+    You should check if your periodic boundary conditions are too small.
+    To do that:
+       select Graphics->Representations menu option
+       click on the "Periodic" tab, and 
+       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
+
+5) Optional: If you like, change the atom types in the PSF file so 
+   that VMD recognizes the atom types, use something like:
+
+sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
+sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
+sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
+
+(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/images/4HelixOrig+Lipid2005_t=1290ps_LR.jpg b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/images/4HelixOrig+Lipid2005_t=1290ps_LR.jpg
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diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/images/membrane+protein_t=0ps_LR.jpg b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/images/membrane+protein_t=0ps_LR.jpg
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diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010.lt b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010.lt
new file mode 100644
index 0000000000..a5df81056d
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010.lt
@@ -0,0 +1,254 @@
+# This file defines a 4-helix bundle coarse-grained protein model (AUF2) used in
+#      G. Bellesia, AI Jewett, and J-E Shea, 
+#      Protein Science, Vol19 141-154 (2010)
+#
+# Strategy:
+#
+#1) First I'll define some building blocks (A16, B16, T3)
+#   which are helices, sheets and turns of a predetermined length)
+#
+#2)  Then I'll copy and paste them together to build
+#    a 4-helix bundle (or a 4-strand beta-barrel).
+#    This approach is optional.  If your protein has helices which are not
+#    identical, you should probably just include all 4 helices in a single
+#    "Data Atoms" section and don't try to subdivide the protein into pieces.)
+
+
+
+1beadProtSci2010 {  # <-- enclose definitions in a namespace for portability
+
+  # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each)
+
+  A16 {
+
+    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
+
+    write('Data Atoms') {
+      $atom:a1  $mol:... @atom:../sL  0.0      -2.4      -2.4       0.0
+      $atom:a2  $mol:... @atom:../sL  0.0       2.4      -2.4       3.6
+      $atom:a3  $mol:... @atom:../sH  0.0       2.4       2.4       7.2
+      $atom:a4  $mol:... @atom:../sH  0.0      -2.4       2.4       10.8
+      $atom:a5  $mol:... @atom:../sL  0.0      -2.4      -2.4       14.4
+      $atom:a6  $mol:... @atom:../sL  0.0       2.4      -2.4       18.0
+      $atom:a7  $mol:... @atom:../sH  0.0       2.4       2.4       21.6
+      $atom:a8  $mol:... @atom:../sH  0.0      -2.4       2.4       25.2
+      $atom:a9  $mol:... @atom:../sL  0.0      -2.4      -2.4       28.8
+      $atom:a10 $mol:... @atom:../sL  0.0       2.4      -2.4       32.4
+      $atom:a11 $mol:... @atom:../sH  0.0       2.4       2.4       36.0
+      $atom:a12 $mol:... @atom:../sH  0.0      -2.4       2.4       39.6
+      $atom:a13 $mol:... @atom:../sL  0.0      -2.4      -2.4       43.2
+      $atom:a14 $mol:... @atom:../sL  0.0       2.4      -2.4       46.8
+      $atom:a15 $mol:... @atom:../sH  0.0       2.4       2.4       50.4
+      $atom:a16 $mol:... @atom:../sH  0.0      -2.4       2.4       54.0
+    }
+
+    write('Data Bonds') {
+      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
+      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
+      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
+      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
+      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
+      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
+      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
+      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
+      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
+      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
+      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
+      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
+      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
+      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
+      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
+    }
+
+  } # A16
+
+
+  T3 { # T3 is a "turn" region consisting of 3 beads
+
+    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
+
+    write('Data Atoms') {
+      $atom:a1  $mol:... @atom:../tN  0.0      -4.8       0.0       0.0
+      $atom:a2  $mol:... @atom:../tN  0.0       0.0       3.3     -1.44
+      $atom:a3  $mol:... @atom:../tN  0.0       4.8       0.0       0.0
+    }
+
+    write('Data Bonds') {
+      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
+      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
+    }
+
+  } # T3
+
+
+  # ----- Now build a larger molecule using A16 and T3 -------
+
+  # Create a 4-Helix bundle.
+  # In this version, the hydrophobic beads are poing outward.
+  # I oriented them this way because I want to place this protein in a membrane.
+  # (There is another file in this directory containing alternate version
+  #  of this same molecule with the hydrophobic beads pointing inward.)
+
+  4HelixInsideOut {
+    helix1 = new A16.rot(-225, 0,0,1).move(-5.70,-5.70,-32.4)
+    helix2 = new A16.rot(-135, 0,0,1).move( 5.70,-5.70,-28.8)
+    helix3 = new A16.rot( -45, 0,0,1).move( 5.70, 5.70,-25.2)
+    helix4 = new A16.rot(  45, 0,0,1).move(-5.70, 5.70,-21.6)
+
+    turn1  = new T3.rot(180,1,0,0).rot(-20,0,1,0).rot( 10,0,0,1).move(0.78,-4.2, 27.9)
+    turn2  = new T3.rot(-10,1,0,0).rot( 20,0,1,0).rot(-70,0,0,1).move(4.55, 2.4,-33.0)
+    turn3  = new T3.rot(180,1,0,0).rot(-20,0,1,0).rot(190,0,0,1).move(-0.78,4.2, 34.2)
+
+    write('Data Bonds') {
+      $bond:turn1a  @bond:../backbone   $atom:turn1/a1   $atom:helix1/a16
+      $bond:turn1b  @bond:../backbone   $atom:turn1/a3   $atom:helix2/a16
+      $bond:turn2a  @bond:../backbone   $atom:turn2/a1   $atom:helix3/a1
+      $bond:turn2b  @bond:../backbone   $atom:turn2/a3   $atom:helix2/a1
+      $bond:turn3a  @bond:../backbone   $atom:turn3/a1   $atom:helix3/a16
+      $bond:turn3b  @bond:../backbone   $atom:turn3/a3   $atom:helix4/a16
+    }
+    create_var { $mol } # molecule ID number shared by all atoms in this protein
+
+  } # 4HelixInsideOut
+
+
+  # -------- Minor coordinates adjustment: -----------
+
+  # Those coordinates in the commands above are a little too large.
+  # To make it easier to type them in, I was using sigma=6.0 Angstroms.
+  # Instead, here I'll try using sigma=5.5 Angstroms.   5.5/6 = 0.916667)
+
+  4HelixInsideOut.scale(0.9166666666666666)
+
+  # Note: "scale()" only effects the initial coordinates of
+  #       the molecule, not the force field parameters.
+  #       (If you plan to minimize the molecule, you don't need to 
+  #        be so careful about the initial coordinates.  In that case,
+  #        you don't have worry about "scale()".  Feel free to remove.)
+
+
+
+  #  -------------- Force-Field Parameters ------------
+
+  #  Units and force-field styles for this protein model
+  #  (These can be overridden later.)
+
+  write_once("In Init") {
+    units           real
+    atom_style      full
+    bond_style      hybrid harmonic
+    angle_style     hybrid harmonic
+    dihedral_style  hybrid fourier
+    pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 21.0 24.0
+    pair_modify     mix arithmetic
+    special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
+  }
+
+  #  --- Distance Units ---
+  # In this version of the model, sigma (the bond-length 
+  # and particle diameter) is rounded to 5.5 Angstroms.
+  #
+  #  --- Energy & Temperature Units ---
+  #   In this protein model, "epsilon" represents the free energy 
+  # bonus for bringing two hydrophobic amino acids together.  
+  # Here I choose to set epsilon to 1.806551818181818 kCal/mole.
+  # This value was chosen so that a temperature of 300 Kelvin lies at 
+  # 0.33 epsilon, which is the unfolding temperature of the marginally stable 
+  # "ASF1" protein model from the Bellesia et al 2010 paper.
+  #   This choice insures that both the "ASF1" model from that paper,
+  # as well as the much more stable "AUF2" protein we use here (which
+  # unfolds at 0.42*eps) should definitely remain stable at 300 degrees Kelvin,
+  # in the bulk at least.  (However it's not clear that these energy
+  # parameters will work well for a protein in membrane.  Perhaps I'll
+  # run some tests and fine tune these parameters for this scenario.)
+
+
+  # 2-body (non-bonded) interactions:
+  #
+  #   Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6)
+  #
+  #              i       j            pairstylename            eps sig K L
+  #
+  write_once("In Settings") {
+    pair_coeff @atom:sH @atom:sH lj/charmm/coul/charmm/inter  1.8065518 5.5 1 -1
+    pair_coeff @atom:sL @atom:sL lj/charmm/coul/charmm/inter  1.8065518 5.5 1 0
+    pair_coeff @atom:tN @atom:tN lj/charmm/coul/charmm/inter  1.8065518 5.5 1 0
+  }
+
+  # The exact value of the bond_coeff does not matter too much as long as 
+  # it is "stiff enough".  Here I use a softer bond spring than the one 
+  # used in the paper so that I can increase the time step.
+  # I also use a relatively soft spring to constrain the bond angles.
+
+  #   bond_coeff     bondType            bondstylename    k    r0
+
+  write_once("In Settings") {
+    bond_coeff @bond:1beadProtSci2010/backbone harmonic  10.0  5.5
+  }
+
+
+
+  # We use the same bond-angle forces whenever 
+  # there are 3 consecutively-bonded atoms:
+  #
+  # angleType       atomtypes1 2 3   bondtypes1 2
+
+  write_once("Data Angles By Type") {
+    @angle:backbone    @atom:*  @atom:*  @atom:*   @bond:*  @bond:*
+  }
+
+  #   angle_coeff  angleType  anglestylename   k   theta0
+  write_once("In Settings") {
+    angle_coeff @angle:backbone   harmonic   100.0  105.0
+  }
+
+
+
+
+  #   Dihedral interactions are also determined by atom-type name in this case.
+  # I chose atoms whose type-names begin with "t" to be "turn" atoms.
+  # Atoms whose type-names begin with "s" could be either helices or sheets.
+  # (In this case, helices.  In this example, we use the @dihedral:delta65_0 
+  #  parameters.  This corresponds to the "AUF2" model from the
+  #  Bellesia et. al 2010 paper.)
+
+  #   dihedralType         atomtypes1 2 3 4                  bondtypes1 2 3
+
+  write_once("Data Dihedrals By Type") {
+    @dihedral:delta65_0  @atom:s* @atom:s* @atom:s* @atom:s*   *  *  *
+
+    # If "tN" (turn) atoms are present, use the @dihedral:turn parameters
+
+    @dihedral:turn       @atom:tN @atom:*  @atom:*  @atom:*    *  *  *
+  }
+
+
+  # From the Bellesia et al 2010 paper:
+  #             for helices: U_{dih}(\phi) = 1.2*(cos(3\phi) + cos(\phi+\delta))
+  #               for turns: U_{dih}(\phi) = 0.2*cos(3\phi)
+  #
+  # General formula used for "dihedral_style fourier":
+  # U_{dih}(\phi) = \Sum_{i=1}^m  K_i [ 1.0 + cos(n_i \phi - d_i) ]
+  #
+  # Syntax:
+  #                dihedralType dihedralstyle m  K_1 n_1 d_1  K2 n_2 d_2 ...
+
+  write_once("In Settings") {
+    dihedral_coeff @dihedral:delta60_0 fourier 2 2.167862 3 0 2.167862 1 -60.0
+    dihedral_coeff @dihedral:delta62_5 fourier 2 2.167862 3 0 2.167862 1 -62.5
+    dihedral_coeff @dihedral:delta65_0 fourier 2 2.167862 3 0 2.167862 1 -65.0
+    dihedral_coeff @dihedral:turn      fourier 1 0.361310 3 0
+    # Note: 2.167862=1.2*epsilon and 0.361310=0.2*epsilon.
+  }
+
+
+  #  --- Mass Units ---
+  # Typical amino acids weigh approximately 110.0 grams/mole.  (Rounding down):
+  write_once("Data Masses") {
+    @atom:1beadProtSci2010/sH 100.0
+    @atom:1beadProtSci2010/sL 100.0
+    @atom:1beadProtSci2010/tN 100.0
+  }
+
+} # 1beadProtSci2010 (namespace)
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010_variations.lt b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010_variations.lt
new file mode 100644
index 0000000000..e6e6bced70
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010_variations.lt
@@ -0,0 +1,225 @@
+### THIS FILE IS OPTIONAL AND IS NOT NECESSARY.  IN THIS FILE, I DEFINED SOME ##
+### ADDITIONAL PROTEIN TYPES FROM THE PAPER THAT I DID NOT USE IN THIS EXAMPLE##
+#
+# This file defines a family of coarse-grained protein models used in:
+#      G. Bellesia, AI Jewett, and J-E Shea, 
+#      Protein Science, Vol19 141-154 (2010)
+#
+# Strategy:
+#
+#1) First I'll define some building blocks (A16, B16, T3)
+#   which are helices, sheets and turns of a predetermined length)
+
+import "1beadProtSci2010.lt"
+
+#   We defined A16 and T3 earlier in "1beadPRotSci2010.lt" Will define B16 below
+#
+#2)  Then I'll copy and paste them together to build
+#    a 4-helix bundle or a 4-strand beta-barrel.
+
+
+1beadProtSci2010 {  #<-- Add new molecules to existing namespace defined earlier
+                    #  This way we don't have to start from scratch.  We can
+                    #  use all the atom types and angle settings defined earlier
+
+  # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each)
+
+  B16 {
+
+    #  AtomID   MoleculeID AtomType  Charge      X         Y         Z
+
+    write('Data Atoms') {
+      $atom:a1  $mol:... @atom:../sL  0.0      -1.8       0.0       0.0
+      $atom:a2  $mol:... @atom:../sH  0.0       1.8       0.0       4.8
+      $atom:a3  $mol:... @atom:../sL  0.0      -1.8       0.0       9.6
+      $atom:a4  $mol:... @atom:../sH  0.0       1.8       0.0       14.4
+      $atom:a5  $mol:... @atom:../sL  0.0      -1.8       0.0       19.2
+      $atom:a6  $mol:... @atom:../sH  0.0       1.8       0.0       24.0
+      $atom:a7  $mol:... @atom:../sL  0.0      -1.8       0.0       28.8
+      $atom:a8  $mol:... @atom:../sH  0.0       1.8       0.0       33.6
+      $atom:a9  $mol:... @atom:../sL  0.0      -1.8       0.0       38.4
+      $atom:a10 $mol:... @atom:../sH  0.0       1.8       0.0       43.2
+      $atom:a11 $mol:... @atom:../sL  0.0      -1.8       0.0       48.0
+      $atom:a12 $mol:... @atom:../sH  0.0       1.8       0.0       52.8
+      $atom:a13 $mol:... @atom:../sL  0.0      -1.8       0.0       57.6
+      $atom:a14 $mol:... @atom:../sH  0.0       1.8       0.0       62.4
+      $atom:a15 $mol:... @atom:../sL  0.0      -1.8       0.0       67.2
+      $atom:a16 $mol:... @atom:../sH  0.0       1.8       0.0       72.0
+    }
+
+    write('Data Bonds') {
+      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
+      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
+      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
+      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
+      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
+      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
+      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
+      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
+      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
+      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
+      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
+      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
+      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
+      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
+      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
+    }
+
+  } # B16
+
+  # ----- Now build larger molecules using B16 and T3 -------
+
+
+  4SheetBarrel {
+    sheet1 = new B16.rot(  45, 0,0,1).move(-4.762203156,-4.762203156, -36.0)
+    sheet2 = new B16.rot( 135, 0,0,1).move( 4.762203156,-4.762203156, -36.0)
+    sheet3 = new B16.rot( 225, 0,0,1).move( 4.762203156, 4.762203156, -36.0)
+    sheet4 = new B16.rot( 315, 0,0,1).move(-4.762203156, 4.762203156, -36.0)
+
+    turn1  = new T3.rot(180,1,0,0).rot( 0, 0,0,1).move( 0, -7.8, 39.6)
+    turn2  = new T3.rot(  0,1,0,0).rot(-90,0,0,1).move(4.2, 0.0,-41.4)
+    turn3  = new T3.rot(180,1,0,0).rot(-180,0,0,1).move( 0, 7.8, 39.6)
+
+    write('Data Bonds') {
+      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:sheet1/a16
+      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:sheet2/a16
+      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:sheet3/a1
+      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:sheet2/a1
+      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:sheet3/a16
+      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:sheet4/a16
+    }
+    create_var { $mol } # molecule ID number shared by all atoms in this protein
+  }
+
+
+  # Below I define several alternate conformations of the"4HelixBundleInsideOut"
+  # molecule I defined earlier in "1beadProtSci2010.lt".  Same molecule however.
+
+  4HelixBundle {
+    helix1 = new A16.rot( -45, 0,0,1).move(-5.70,-5.70,-32.4)
+    helix2 = new A16.rot(  45, 0,0,1).move( 5.70,-5.70,-28.8)
+    helix3 = new A16.rot( 135, 0,0,1).move( 5.70, 5.70,-25.2)
+    helix4 = new A16.rot( 225, 0,0,1).move(-5.70, 5.70,-21.6)
+
+    write('Data Bonds') {
+      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:helix1/a16
+      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:helix2/a16
+      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:helix3/a1
+      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:helix2/a1
+      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:helix3/a16
+      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:helix4/a16
+    }
+
+    turn1  = new T3.rot(150,1,0,0).rot(-23,0,1,0).rot(  8,0,0,1).move(-3.6,-4.8,28.2)
+    turn2  = new T3.rot(-5,1,0,0).rot( 21,0,1,0).rot(-100,0,0,1).move(4.2,-0.66,-30.9)
+    turn3  = new T3.rot(150,1,0,0).rot(-23,0,1,0).rot(188,0,0,1).move(3.6,4.8,35.4)
+
+    create_var { $mol } # molecule ID number shared by all atoms in this protein
+
+  } # 4HelixBundle
+
+
+
+
+  #  ---  alternate conformations (same molecule) ----
+
+  # In the following version, the helices are oriented in a similar way, 
+  # but they are separated a little further away from eachother.
+
+  4HelixBundleLoose {
+
+    helix1 = new A16.rot( -45, 0,0,1).move(-6.7347723,-6.7347723, -27.0)
+    helix2 = new A16.rot(  45, 0,0,1).move( 6.7347723,-6.7347723, -27.0)
+    helix3 = new A16.rot( 135, 0,0,1).move( 6.7347723, 6.7347723, -27.0)
+    helix4 = new A16.rot( 225, 0,0,1).move(-6.7347723, 6.7347723, -27.0)
+
+    turn1  = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-1.2,-4.2,32.4)
+    turn2  = new T3.rot(  0,1,0,0).rot(-100,0,0,1).move(4.2,-0.9,-28.8)
+    turn3  = new T3.rot(180,1,0,0).rot(163,0,0,1).move(1.2,4.2,32.4)
+
+    write('Data Bonds') {
+      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:helix1/a16
+      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:helix2/a16
+      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:helix3/a1
+      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:helix2/a1
+      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:helix3/a16
+      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:helix4/a16
+    }
+    create_var { $mol } # molecule ID number shared by all atoms in this protein
+  }
+
+
+  # In following version, the helices are oriented in a similar way, 
+  # but they are separated a little further away from eachother.
+
+  4HelixInsideOutLoose {
+    helix1 = new A16.rot(-225, 0,0,1).move(-6.7347723,-6.7347723, -27.0)
+    helix2 = new A16.rot(-135, 0,0,1).move( 6.7347723,-6.7347723, -27.0)
+    helix3 = new A16.rot( -45, 0,0,1).move( 6.7347723, 6.7347723, -27.0)
+    helix4 = new A16.rot(  45, 0,0,1).move(-6.7347723, 6.7347723, -27.0)
+
+    turn1  = new T3.rot(180,1,0,0).rot( 10,0,0,1).move( 0.78,-4.2,28.8)
+    turn2  = new T3.rot( 70,1,0,0).rot(-70,0,0,1).move( 10.8,2.4,-28.2)
+    turn3  = new T3.rot(180,1,0,0).rot(190,0,0,1).move(-0.78,4.2,28.8)
+
+    write('Data Bonds') {
+      $bond:turn1a  @bond:../backbone   $atom:turn1/a1   $atom:helix1/a16
+      $bond:turn1b  @bond:../backbone   $atom:turn1/a3   $atom:helix2/a16
+      $bond:turn2a  @bond:../backbone   $atom:turn2/a1   $atom:helix3/a1
+      $bond:turn2b  @bond:../backbone   $atom:turn2/a3   $atom:helix2/a1
+      $bond:turn3a  @bond:../backbone   $atom:turn3/a1   $atom:helix3/a16
+      $bond:turn3b  @bond:../backbone   $atom:turn3/a3   $atom:helix4/a16
+    }
+    create_var { $mol } # molecule ID number shared by all atoms in this protein
+
+  } # 4HelixInsideOutLoose
+
+
+
+
+  # In the following version, the 4 helices are arranged next to each other,
+  # side-by-side, in a planar conformation (instead of a compact bundle).
+
+  4HelixPlanar {
+    helix1 = new A16.rot(-00, 0,0,1).move(0,    0, -27.0)
+    helix2 = new A16.rot( 00, 0,0,1).move(14.4, 0, -27.0)
+    helix3 = new A16.rot(-00, 0,0,1).move(28.8, 0, -27.0)
+    helix4 = new A16.rot( 00, 0,0,1).move(43.2, 0, -27.0)
+
+    turn1  = new T3.rot(180,1,0,0).rot(  0,0,0,1).move( 4.8, 0, 31.8)
+    turn2  = new T3.rot(  0,1,0,0).rot(180,0,0,1).move(19.2, 0,-31.8)
+    turn3  = new T3.rot(180,1,0,0).rot(  0,0,0,1).move(34.6, 0, 31.8)
+
+    write('Data Bonds') {
+      $bond:turn1a  @bond:../backbone   $atom:turn1/a1   $atom:helix1/a16
+      $bond:turn1b  @bond:../backbone   $atom:turn1/a3   $atom:helix2/a16
+      $bond:turn2a  @bond:../backbone   $atom:turn2/a1   $atom:helix3/a1
+      $bond:turn2b  @bond:../backbone   $atom:turn2/a3   $atom:helix2/a1
+      $bond:turn3a  @bond:../backbone   $atom:turn3/a1   $atom:helix3/a16
+      $bond:turn3b  @bond:../backbone   $atom:turn3/a3   $atom:helix4/a16
+    }
+    create_var { $mol } # molecule ID number shared by all atoms in this protein
+
+  } # 4HelixPlanar
+
+
+  # -------- Minor coordinates adjustment: -----------
+  # Those coordinates in the commands above are a little too large.
+  # To make it easier to type them in, I was using sigma=6.0 Angstroms.
+  # Instead, here I'll try using sigma=5.5 Angstroms.   5.5/6 = 0.916667)
+
+  4SheetBarrel.scale(0.9166666666666666)
+  4HelixBundle.scale(0.9166666666666666)
+  4HelixBundleLoose.scale(0.9166666666666666)
+  4HelixInsideOutLoose.scale(0.9166666666666666)
+  4HelixPlanar.scale(0.9166666666666666)
+
+  # Note: "scale()" only effects the initial coordinates of
+  #       the molecule, not the force field parameters.
+  #       (If you plan to minimize the molecule, you don't need to 
+  #        be so careful about the initial coordinates.  In that case,
+  #        you don't have worry about "scale()".  Feel free to remove.)
+
+
+} # 1beadProtSci2010 (namespace)
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/moltemplate_files/CGLipidBr2005.lt b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/moltemplate_files/CGLipidBr2005.lt
new file mode 100644
index 0000000000..ed8fe89dfe
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/moltemplate_files/CGLipidBr2005.lt
@@ -0,0 +1,198 @@
+# Note:
+#
+#    This example may require additional features to be added to LAMMPS.  If
+# LAMMPS complains about an "Invalid pair_style", then download copy the
+# "additional_lammps_code" from moltemplate.org, unpack it into your LAMMPS
+# "src" directory and recompile LAMMPS.
+#
+# -------- Description --------
+#
+# This example contains an implementation of the DPPC lipid bilayer described in
+#      G. Brannigan, P.F. Philips, and F.L.H. Brown,
+#      Physical Review E, Vol 72, 011915 (2005)
+# and:
+#      M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown
+#      J. Chem. Phys. 135, 244701 (2011)
+#
+# As in Watson(JCP 2011), rigid bond-length constraints have been replaced 
+# by harmonic bonds.
+#
+#   A truncated version of this lipid (named "DLPC") has also been added.
+# Unlike the original "DPPC" molecule model, "DLPC" has not been carefully
+# parameterized to reproduce the correct behavior in a lipid bilayer mixture.
+#
+#   Units:
+#
+# The "epsilon" parameter in their model is approximately 2.75 kJ/mole
+#     ( = 0.657265774378585 kCal/mole, using 1kCal=4.184kJ)
+# The "sigma" parameter corresponds to 7.5 angstroms.
+
+
+CGLipidBr2005 {
+
+
+  write_once("In Init") {
+    # -- Default styles for "CGLipidBr2005" --
+    units           real
+    atom_style      full
+    # (Hybrid force field styles were used for portability.)
+    bond_style      hybrid harmonic
+
+    #angle_style     hybrid cosine/delta # <- used in the original article
+    angle_style     hybrid harmonic  # <- prevents unphysical acute angle turns
+    # Explanation:
+    # angle_style cosine/delta:  U(theta) = k*(1-cos(theta-theta0))
+    # angle_style     harmonic:  U(theta) = k*(theta-theta0)^2
+
+    dihedral_style  none
+    improper_style  none
+    pair_style  hybrid table linear 1130 &
+                lj/charmm/coul/charmm/inter es4k4l 14.5 15
+    pair_modify     mix arithmetic
+    special_bonds   lj 0.0 0.0 1.0   # turn off pairs if "less than 3 bonds"
+
+    neighbor 2.0 multi        # <- perhaps unnecessary
+    comm_modify mode multi    # <- perhaps unnecessary
+  }
+
+
+  DPPC {
+    write("Data Atoms") {
+      $atom:h  $mol:. @atom:head     0.0  0.00  0.00  33.75 # DPPC head atom
+      $atom:i  $mol:. @atom:../int   0.0 -1.00  0.00  26.25
+      $atom:t1 $mol:. @atom:../tail  0.0  1.00  0.00  18.75
+      $atom:t2 $mol:. @atom:../tail  0.0 -1.00  0.00  11.25
+      $atom:t3 $mol:. @atom:../tail  0.0  1.00  0.00   3.75
+    }
+    write("Data Bonds") {
+      $bond:b1    @bond:../backbone   $atom:h  $atom:i
+      $bond:b2    @bond:../backbone   $atom:i  $atom:t1
+      $bond:b3    @bond:../backbone   $atom:t1 $atom:t2
+      $bond:b4    @bond:../backbone   $atom:t2 $atom:t3
+    }
+    write("Data Angles") {
+      $angle:a1   @angle:../backbone  $atom:h   $atom:i   $atom:t1
+      $angle:a2   @angle:../backbone  $atom:i   $atom:t1  $atom:t2
+      $angle:a3   @angle:../backbone  $atom:t1  $atom:t2  $atom:t3
+    }
+
+    # Define properties of the local (lipid-specific) atom:head type atom:
+    write_once("Data Masses") {
+      @atom:head  200.0
+    }
+    write_once("In Settings") {
+      pair_coeff @atom:head @atom:head   lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
+      pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
+    }
+
+  } #DPPC
+
+
+  DLPC {
+    write("Data Atoms") {
+      $atom:h  $mol:. @atom:head     0.0  0.00  0.00  30.00 # DLPC head atom
+      $atom:i  $mol:. @atom:../int   0.0 -1.00  0.00  22.50
+      $atom:t1 $mol:. @atom:../tail  0.0  1.00  0.00  15.00
+      $atom:t2 $mol:. @atom:../tail  0.0 -1.00  0.00   7.50
+    }
+    write("Data Bonds") {
+      $bond:b1    @bond:../backbone   $atom:h  $atom:i
+      $bond:b2    @bond:../backbone   $atom:i  $atom:t1
+      $bond:b3    @bond:../backbone   $atom:t1 $atom:t2
+    }
+    write("Data Angles") {
+      $angle:a1   @angle:../backbone  $atom:h   $atom:i   $atom:t1
+      $angle:a2   @angle:../backbone  $atom:i   $atom:t1  $atom:t2
+    }
+    # Define properties of the local (lipid-specific) atom:head type atom:
+    write_once("Data Masses") {
+      @atom:head  200.0
+    }
+    write_once("In Settings") {
+      pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
+      pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
+    }
+  } #DLPC
+
+
+  # Particles and properties shared by all lipid types:
+
+  write_once("Data Masses") {
+    @atom:int     200.0
+    @atom:tail    200.0
+    @atom:head    200.0  #<- Default head type.  We may override it later.
+  }
+
+  write_once("In Settings") {
+    # -- Default settings/parameters for "CGLipidBr2005" --
+    # (Hybrid bond & angle styles were used for portability.)
+
+    #  As in Watson(JCP 2011), rigid bond-length constraints 
+    #  have been replaced by harmonic bonds.
+    #  The k_theta parameter should lie in between 5*epsilon and 10*epsilon.
+    bond_coeff   @bond:backbone   harmonic     116.847 7.5 #<--2*5000*eps/sig^2
+  }
+
+  write_once("In Settings") {
+    #  cosine/delta: U(theta) = k*(1-cos(theta-theta0))
+    #angle_coeff  @angle:backbone  cosine/delta  4.60086042   180 #<--  7*eps
+    #  harmonic: U(theta) = k*(theta-theta0)^2     not (k/2)*(theta-theta0)^2
+    angle_coeff  @angle:backbone  harmonic      9.85898661    180 #<-->30*eps
+  }
+  # I use a stiffer bond-angle than the original Brannigan & Brown 2005 paper
+  # to attempt to compensate for the fact that here we are using a lipid
+  # mixture of DPPC and DLPC.  (The mixture of lipids introduces a great deal 
+  # of disorder into the bilayer which would not be present in a DPPC bilayer.
+  # This causes pores to form.  Increasing the angle stiffness prevents this.)
+
+  write_once("In Settings") {
+
+    # The interaction of "atom:int" with other "atom:int" atoms is given by
+    # epsilon*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2), shifted and cutoff at 
+    # r=3*sigma.  This was implemented using pair_style table.
+    # Unfortunately, mixing lj/charmm and "table" pair styles in the same
+    # simulation is very inneficient.
+
+  pair_coeff @atom:int  @atom:int  table  table_int.dat  INT
+
+    # The interaction of tail beads with eachother is given by the formula below
+    # and with other atoms ...using Lorenz-Berthelot and "repulsive wins" rules:
+    # epsilon*(0.4*(sigma/r)^12 - 1.0*(sigma/r)^6),
+  pair_coeff @atom:tail @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1
+  pair_coeff @atom:int  @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1
+
+    # The interaction of head beads which all other beads is given by:
+    # epsilon*(0.4*(sigma/r)^12 - 0.0*(sigma/r)^6),
+
+  pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
+  pair_coeff @atom:int  @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
+
+
+  }  # write_once("In Settings")
+
+  # Note: I divided epsilon by 4 to get "0.1643" because we are using the 
+  # "es4k4l" coeffstyle, corresponding to U(r)=eps(4*K*(s/r)^12 + 4*L*(s/r)^6)
+  # (The "es4k4l" coeffstyle is the default.) Using this convention makes it
+  # easier to mix this coarse-grained lipid model with other molecular models.
+
+
+
+} # CGLipidBr2005
+
+
+
+
+
+
+
+
+# Note: This example has not been optimized for speed.
+#
+# Unfortunately, using both lj/charmm and "table" pair styles in the same
+# simulation seems to be very inneficient.  (The simulation is twice as slow
+# as using only the "lj/charmm" pair styles for every pairwise interaction, 
+# ...and about 25% slower than using "table" for every pairwise interaction.
+# However the lennard-jones pair styles support mixing, so we use them to
+# make it easier to run these molecules with other molecules which don't use
+# pair_table.  I felt that portability was worth the extra 25% slow down.)
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py
new file mode 100755
index 0000000000..0d09e4d02e
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py
@@ -0,0 +1,29 @@
+#!/usr/bin/env python
+
+# Calculate a table of pairwise energies and forces between "INT" atoms
+# in the lipid membrane model described in 
+#   Brannigan et al, Phys Rev E, 72, 011915 (2005)
+# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2)
+# However it is truncated at rc2 = 22.5 (shifted upwards to maintain continuity)
+
+def U(r, eps, sigma):
+    return eps*   (0.4*pow((sigma/r),12)  -  3.0*sigma*sigma/(r*r))
+def F(r, eps, sigma):
+    return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r))
+
+epsilon = 2.75/4.184 # kCal/mole
+sigma   = 7.5
+Rmin    = 0.02
+Rmax    = 22.6
+rcut    = 22.5
+N       = 1130
+
+for i in range(0,N):
+    r = Rmin + i*(Rmax-Rmin)/(N-1)
+    U_r = U(r, epsilon, sigma) - U(rcut, epsilon, sigma)
+    F_r = F(r, epsilon, sigma)
+    if r > rcut:
+        U_r = 0.0
+        F_r = 0.0
+    print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py
new file mode 100755
index 0000000000..32147e444a
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py
@@ -0,0 +1,70 @@
+#!/usr/bin/env python
+
+# Calculate a table of pairwise energies and forces between "INT" atoms
+# in the lipid membrane model described in 
+#   Brannigan et al, Phys Rev E, 72, 011915 (2005)
+# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2)
+# I realized later this is not what we want because although energy is conserved
+# all enrgies are shifted with respect to energies used in the Brannigan paper
+# (by 0.27 kCal/mole) and the later Watson JCP 2011 paper (by 0.224 kCal/mole).
+# (So don't use this.)
+
+# Calculate and print a
+
+def S(r, rc1, rc2, derivative=False):
+    """ 
+    Calculate the switching function S(r) which decays continuously
+    between 1 and 0 in the range from rc1 to rc2 (rc2>rc1):
+       S(r) = (rc2^2 - r^2)^2 * (rc2^2 + 2*r^2 - 3*rc1^2) / (rc2^2-rc1^2)^3
+    I'm using the same smoothing/switching cutoff function used by the CHARMM
+    force-fields.  (I'm even using the same code to implement it, taken 
+    from lammps charmm/coul/charmm pair style, rewritten in python.)
+
+    """
+    assert(rc2>rc1)
+    rsq           = r*r
+    rc1sq         = rc1*rc1
+    rc2sq         = rc2*rc2
+    denom_lj_inv  = (1.0 / ((rc2sq-rc1sq)*
+                            (rc2sq-rc1sq)*
+                            (rc2sq-rc1sq)))
+    if rsq > rc2sq:
+        return 0.0
+    elif rsq < rc1sq:
+        if derivative:
+            return 0.0
+        else:
+            return 1.0
+    else:
+        rc2sq_minus_rsq    = (rc2sq - rsq)
+        rc2sq_minus_rsq_sq = rc2sq_minus_rsq * rc2sq_minus_rsq
+        if derivative:
+            return (12.0 * rsq * rc2sq_minus_rsq * (rsq-rc1sq) * denom_lj_inv)
+        else:
+            return (rc2sq_minus_rsq_sq *
+                    (rc2sq + 2.0*rsq - 3.0*rc1sq) * denom_lj_inv)
+
+
+def U(r, eps, sigma):
+    return eps*   (0.4*pow((sigma/r),12) -   3.0*sigma*sigma/(r*r))
+
+def F(r, eps, sigma):
+    return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r))
+
+epsilon = 2.75/4.184 # kCal/mole
+sigma   = 7.5
+Rmin    = 0.02
+Rmax    = 22.6
+Rc1     = 22.0
+Rc2     = 22.5
+N       = 1130
+
+for i in range(0,N):
+    r = Rmin + i*(Rmax-Rmin)/(N-1)
+    U_r = U(r, epsilon, sigma)
+    F_r = F(r, epsilon, sigma)
+    # Multiply U(r) & F(r) by the smoothing/switch function
+    U_r = U_r * S(r, Rc1, Rc2)
+    F_r = U_r * S(r, Rc1, Rc2, True)  +  F_r * S(r, Rc1, Rc2, False)
+    print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/moltemplate_files/system.lt
new file mode 100644
index 0000000000..9072293c7b
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/moltemplate_files/system.lt
@@ -0,0 +1,219 @@
+# Description:
+
+# This example shows how to put a protein (inclusion) in a 
+# lipid bilayer mixture composed of two different lipids (DPPC and DLPC).
+# The DPPC lipid model is described here:
+#      G. Brannigan, P.F. Philips, and F.L.H. Brown,
+#      Physical Review E, Vol 72, 011915 (2005)
+# The protein model is described here:
+#      G. Bellesia, AI Jewett, and J-E Shea, 
+#      Protein Science, Vol19 141-154 (2010)
+# The new DLPC model is a truncated version of DPPC, 
+# (Its behaviour has not been rigorously tested.)
+# Note that 50%/50% mixtures of DPPC & DLPC are commonly used to 
+# build liposomes http://www.ncbi.nlm.nih.gov/pubmed/10620293
+
+# Note:
+#   This example may require additional features to be added to LAMMPS.
+# If LAMMPS complains about an "Invalid pair_style", then copy the code
+# in the "additional_lammps_code" directory into your LAMMPS "src" directory
+# and recompile LAMMPS.
+
+
+
+import "CGLipidBr2005.lt"
+
+using namespace CGLipidBr2005
+
+# The "= new random" syntax chooses one of several molecules at random
+
+lipids = new random([DPPC, DLPC], [195,195], 1234)    #"1234"=random_seed
+                    [13].move(7.5,    0,     0)
+                    [15].move(3.75, 6.49519, 0)  # <-- hexagonal lattice
+                     [2].rot(180, 1, 0, 0)       # <-- 2 monolayers
+
+
+# Note 195 + 195 must equal the number of lipids created (13x15x2)
+#
+# ALTERNATE METHOD: Choose each lipid independently (50%,50% probability):
+# lipids = new random([DPPC, DLPC], [0.5,0.5], 1234)
+#                     [13].move(7.5,    0,     0)
+#                     [15].move(3.75, 6.49519, 0)
+#                      [2].rot(180, 1, 0, 0)
+
+
+
+
+# Now move all the lipds up to the center of the box
+
+lipids[*][*][*].move(0,0,75.0)
+
+
+
+
+# Although this patch of lipids is not square or rectangular, (it looks 
+# like a parallelogram), this is no longer the case after rectangular
+# periodic boundary conditions are applied. (Check by visualising in VMD.)
+
+
+write_once("Data Boundary") {                                        
+  0        97.5         xlo xhi
+  0        97.42785792  ylo yhi
+  0        150.0        zlo zhi                                     
+}
+
+
+# A note on geometry:
+# We want to create a bilayer arranged in a hexagonal lattice consisting of
+#    13 rows     (each row is aligned with the x-axis)
+#    15 columns  (aligned at a 60 degree angle from the x axis)
+# The lattice spacing is 7.5 Angstroms.
+# When wrapped onto a rectangular box, the dimensions of the system are:
+#    13 * 7.5 Angstroms           in the X direction
+#    15 * 7.5*sqrt(3)/2 Angstroms in the Y direction
+
+
+
+
+
+
+
+# ------------------- protein inclusion ---------------------
+
+import "1beadProtSci2010.lt"
+
+using namespace 1beadProtSci2010
+
+protein = new 4HelixInsideOut
+
+protein.move(45.0, 25.98076211, 75.0)
+
+
+# Delete a hole in the membrane to create space for the protein.
+
+delete lipids[4][2][*]
+delete lipids[6][2][*]
+delete lipids[3-6][3][*]
+delete lipids[3-5][4][*]
+delete lipids[2-5][5][*]
+delete lipids[2][6][*]
+delete lipids[4][6][*]
+
+# Note: All atom types must include the full path (the name of
+# the namespace which defined them as well as the atom type name).
+# (This is because we are no longer inside that namespace.)
+
+
+write_once("In Settings") {
+
+  # -----------------------------------------------------------
+  # -------- interactions between protein and lipids ----------
+  # -----------------------------------------------------------
+
+  # Interactions between the protein and lipid atoms are usually
+  # determined by mixing rules.  (However this is not possible some 
+  # for atoms, such as the "int" atoms in the lipid model which 
+  # interact using -1/r^2 attraction.)  Mixing rules do not make
+  # sense for these atoms so we must explicitly define their 
+  # interaction with all other atoms.
+
+  # We want the hydrophobic interactions between hydrophobic residues in 
+  # the protein and beads the interior of the lipid to be energetically 
+  # similar to the attractive interactions between the lipid tails.
+  #
+  # Note: I made the width of the outward-facing protein beads slightly larger
+  # ("12.5") whenever they interact with the "tail" beads in each lipid
+  # (in order to make the protein wider there).
+  # This hopefully relieves some of the internal negative pressure in the center
+  # of the bilayer which can otherwise rip apart the protein or suck it into 
+  # the bilaer.  (This is a hack, and I'm not sure if it is necessary.
+  # For different protein or lipid models, you probably don't need this.)
+  #
+  #                  i                      j                   pairstylename                     eps   sig  K  L
+
+  pair_coeff @atom:CGLipidBr2005/tail      @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 0.1643 12.5 0.4 -1
+  pair_coeff @atom:CGLipidBr2005/int       @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1
+
+  # To help keep the protein from tilting 90 degrees and burying itself 
+  # within the lipid bilayer, we make the turn regions at either 
+  # end of the protein (strongly)  attracted to the head groups 
+  # of the lipid.  (In reality, they  would probably be attracted 
+  # to the water as well.)
+
+  pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 5.5 1 -1
+  pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 5.5 1 -1
+
+  # All other interactions between proteins and lipids are steric.
+
+  pair_coeff @atom:CGLipidBr2005/tail      @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
+  pair_coeff @atom:CGLipidBr2005/tail      @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
+
+  pair_coeff @atom:CGLipidBr2005/int       @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
+  pair_coeff @atom:CGLipidBr2005/int       @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
+
+  pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
+  pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
+
+  pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
+  pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
+
+
+  # -----------------------------------------------------------
+  # -------- Modifications to the protein model: --------------
+  # -----------------------------------------------------------
+  #
+  # Turn off attraction between the hydrophobic "@atom:sH" beads:
+  # (These beads are located in the outside of a trans-membrane protein.)
+
+  pair_coeff @atom:1beadProtSci2010/sH @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter  1.8065518 5.5 1 0
+
+  # (Why: These beads are only attracted to 
+  #       each other in an aqueous environment)
+
+  # ... and
+  # Turn ON attraction between the hydrophilic "@atom:sL" beads.
+  # (These beads are located in the interior of a trans-membrane protein.)
+
+  pair_coeff @atom:1beadProtSci2010/sL @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter  1.8065518 5.5 1 -1
+
+  # Why?
+  #   In reality, polar groups in the interior of trans-membrane 
+  # proteins do form hydrogen bonds with each other.  This was 
+  # absent from the original protein model because, in an aqueous 
+  # environment, these groups preferentially interact with the water.
+  #
+  # Why is this necessary?
+  #   Shouldn't attraction between lipid tails and the protein create
+  # an effective force which brings the hydrophilic beads together?
+  # (similar to the hydrophobic effect, but in reverse?).
+  # Answer:
+  #   Unlike an aqueous environment (~zero pressure, or +1atm), there is 
+  # a large negative pressure in the interior of some bilayer membrane 
+  # models (such as this one).  Without some kind of direct attraction 
+  # between interior residues, the protein will get pulled apart.
+  # (Perhaps the attractive force I am using is too strong?)
+
+}
+
+
+
+
+# Finally, we must combine the two force-field styles which were used for
+# the coarse-grained lipid and protein.  To do that, we write one last time 
+# to the "In Init" section.  When reading the "Init" section LAMMPS will 
+# read these commands last and this will override any earlier settings.
+
+write_once("In Init") {
+  # -- These styles override earlier settings --
+  units           real
+  atom_style      full
+  # (Hybrid force field styles were used for portability.)
+  bond_style      hybrid harmonic
+  angle_style     hybrid cosine/delta harmonic
+  dihedral_style  hybrid fourier
+  improper_style  none
+  pair_style  hybrid table linear 1130 lj/charmm/coul/charmm/inter es4k4l 14.5 15
+  pair_modify     mix arithmetic
+  special_bonds   lj 0.0 0.0 1.0   # turn off pairs if "less than 3 bonds"
+}
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/moltemplate_files/table_int.dat b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/moltemplate_files/table_int.dat
new file mode 100644
index 0000000000..b0d651d67f
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/moltemplate_files/table_int.dat
@@ -0,0 +1,1139 @@
+# Table for the INT-INT interaction from
+# Brannigan et al, Phys Rev E, 72, 011915 (2005)
+# This table contains 
+# i r_i  U(r_i)  -dU/dr|r_i
+#   where U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2)
+
+INT
+N 1130
+
+1 0.02 2.0331818401e+30 1.21990910406e+33
+2 0.04 4.9638228518e+26 1.48914685554e+29
+3 0.06 3.82579033251e+24 7.65158066501e+26
+4 0.08 1.21187081343e+23 1.81780622014e+25
+5 0.1 8.32791281704e+21 9.99349538045e+23
+6 0.12 9.34030842897e+20 9.34030842897e+22
+7 0.14 1.46892540453e+20 1.25907891817e+22
+8 0.16 2.95866897809e+19 2.21900173357e+21
+9 0.18 7.19889946863e+18 4.79926631242e+20
+10 0.2 2.0331818401e+18 1.21990910406e+20
+11 0.22 6.47834392264e+17 3.53364213962e+19
+12 0.24 2.28034873754e+17 1.14017436877e+19
+13 0.26 8.72681951932e+16 4.02776285507e+18
+14 0.28 3.58624366341e+16 1.53696157003e+18
+15 0.3 1.56704372019e+16 6.26817488078e+17
+16 0.32 7.2233129348e+15 2.70874235055e+17
+17 0.34 3.48970861422e+15 1.23166186384e+17
+18 0.36 1.75754381558e+15 5.85847938527e+16
+19 0.38 9.18613895646e+14 2.90088598625e+16
+20 0.4 4.96382285179e+14 1.48914685554e+16
+21 0.42 2.76404230108e+14 7.89726371739e+15
+22 0.44 1.58162693423e+14 4.31352800247e+15
+23 0.46 9.27773983256e+13 2.42027995633e+15
+24 0.48 5.56725765996e+13 1.391814415e+15
+25 0.5 3.41111308981e+13 8.18667141564e+14
+26 0.52 2.13057117167e+13 4.91670270393e+14
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+1108 22.16 -0.00677441080431 -0.0203844348517
+1109 22.18 -0.00636727334011 -0.0203293446947
+1110 22.2 -0.00596123569445 -0.0202744528484
+1111 22.22 -0.00555629391005 -0.0202197584216
+1112 22.24 -0.00515244404737 -0.0201652605278
+1113 22.26 -0.00474968218459 -0.0201109582853
+1114 22.28 -0.00434800441746 -0.0200568508172
+1115 22.3 -0.00394740685922 -0.0200029372512
+1116 22.32 -0.00354788564052 -0.0199492167196
+1117 22.34 -0.0031494369093 -0.0198956883597
+1118 22.36 -0.00275205683071 -0.0198423513132
+1119 22.38 -0.00235574158704 -0.0197892047262
+1120 22.4 -0.00196048737759 -0.0197362477497
+1121 22.42 -0.00156629041861 -0.0196834795391
+1122 22.44 -0.00117314694319 -0.0196308992543
+1123 22.46 -0.000781053201174 -0.0195785060596
+1124 22.48 -0.000390005459079 -0.019526299124
+1125 22.5 0.0 -0.0194742776206
+1126 22.52 0.0 0.0
+1127 22.54 0.0 0.0
+1128 22.56 0.0 0.0
+1129 22.58 0.0 0.0
+1130 22.6 0.0 0.0
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/run.in.min b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/run.in.min
new file mode 100644
index 0000000000..2fc8fbba75
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/run.in.min
@@ -0,0 +1,35 @@
+# -------- REQUIREMENTS: ---------
+# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
+#   http://lammps.sandia.gov/doc/Section_start.html#start_3
+# 2) It also may require additional features and bug fixes for LAMMPS.
+#   So, after typing "make yes-user-misc" in to the shell, ...
+#   be sure to download and copy the "additional_lammps_code" from 
+#   http://moltemplate.org     (upper-left corner menu)
+# 3) Unpack it
+# 4) copy the .cpp and .h files to the src folding of your lammps installation.
+# 5) Compile LAMMPS.
+#
+# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style"
+# then you made a mistake in the instructions above.
+
+
+
+# -- Init section --
+
+include system.in.init
+
+# -- Atom definition section --
+
+read_data system.data
+
+# -- Settings Section --
+
+include system.in.settings
+
+# -- Run section --
+
+dump            1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
+
+minimize 1.0e-5 1.0e-7 500 2000
+
+write_data  system_after_min.data
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/run.in.npt b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/run.in.npt
new file mode 100644
index 0000000000..dab8a4469e
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/run.in.npt
@@ -0,0 +1,65 @@
+# PREREQUISITES:
+#
+#     You must use moltemplate.sh to create 3 files:
+#        system.data  system.in.init  system.in.settings
+#     (See README_setup.sh for details.)
+#
+# -------- REQUIREMENTS: ---------
+# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
+#   http://lammps.sandia.gov/doc/Section_start.html#start_3
+# 2) It also may require additional features and bug fixes for LAMMPS.
+#   So, after typing "make yes-user-misc" in to the shell, ...
+#   be sure to download and copy the "additional_lammps_code" from 
+#   http://moltemplate.org     (upper-left corner menu)
+# 3) Unpack it
+# 4) copy the .cpp and .h files to the src folding of your lammps installation.
+# 5) Compile LAMMPS.
+#
+# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style"
+# then you made a mistake in the instructions above.
+#
+
+# -- Init Section --
+
+include system.in.init
+
+# -- Atom Definition Section --
+
+read_data system.data
+
+# -- Settings Section --
+
+include system.in.settings
+
+# -- Run Section --
+
+#minimize 1.0e-5 1.0e-7 500 2000
+
+timestep      10.0  # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs
+dump          1 all custom 10000 traj_npt.lammpstrj id mol type x y z ix iy iz
+
+
+thermo_style  custom step temp pe etotal vol epair ebond eangle
+thermo        1000  # time interval for printing out "thermo" data
+
+
+fix fxlan all langevin  300.0 300.0  120 48279
+fix fxnph all nph x 0 0 1000 y 0 0 1000 couple xy
+
+
+# Note: The temperature 300.0 K corresponds to 0.907033536873*epsilon
+#        (for the "epsilon" used by the coarse-grained lipid), and
+#       to 0.33*epsilon (for the "epsilon" used in the coarse-grained protein)
+# Note: The langevin damping parameter "120" corresponds to 
+#       the 0.12ps damping time used in Watson et. al JCP 2011.
+# Note: We maintain the system system at constant (zero) tention 
+#       using a barostat damping parameter Pdamp=1000 ("0 0 1000")
+
+
+# optional (not sure if this helps):
+# balance x uniform y uniform
+
+
+run           100000
+
+write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/run.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/run.in.nvt
new file mode 100644
index 0000000000..a16b16430c
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein_Brannigan2005+Bellesia2010/run.in.nvt
@@ -0,0 +1,71 @@
+# PREREQUISITES:
+#
+#   1) You must use moltemplate.sh to create 3 files:
+#        system.data  system.in.init  system.in.settings
+#      (See README_setup.sh for details.)
+#   2) You must equilibrate the system beforehand using "run.in.npt".
+#      This will create the file "system_after_npt.data" which this file reads.
+#      (Note: I have not verified that this equilibration protocol works well.)
+#
+# -------- LAMMPS REQUIREMENTS: ---------
+# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
+#   http://lammps.sandia.gov/doc/Section_start.html#start_3
+# 2) It also may require additional features and bug fixes for LAMMPS.
+#   So, after typing "make yes-user-misc" in to the shell, ...
+#   be sure to download and copy the "additional_lammps_code" from 
+#   http://moltemplate.org     (upper-left corner menu)
+# 3) Unpack it
+# 4) copy the .cpp and .h files to the src folding of your lammps installation.
+# 5) Compile LAMMPS.
+#
+# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style"
+# then you made a mistake in the instructions above.
+#
+# ------------------------------- Initialization Section --------------------
+
+include         system.in.init
+
+# ------------------------------- Atom Definition Section -------------------
+
+
+# Read the coordinates generated by an earlier NPT simulation
+
+read_data       system_after_npt.data
+
+# (The "write_restart" and "read_restart" commands were buggy in 2012, 
+#  but they should work also.  I prefer "write_data" and "read_data".)
+
+
+# ------------------------------- Settings Section --------------------------
+
+include         system.in.settings
+
+# ------------------------------- Run Section -------------------------------
+
+
+timestep      10.0  # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs
+dump          1 all custom 10000 traj_nvt.lammpstrj id mol type x y z ix iy iz
+
+
+thermo_style  custom step temp pe etotal vol epair ebond eangle
+thermo        1000  # time interval for printing out "thermo" data
+
+
+fix fxlan all langevin 300.0 300.0 120 48279
+fix fxnve all nve
+
+# Note: The energy scale "epsilon" = 2.75kJ/mole = 330.7485200981 Kelvin*kB.
+#       So a temperature of 300.0 Kelvin corresponds to 0.907033536873*epsilon.
+# Note: The langevin damping parameter "120" corresponds to 
+#       the 0.12ps damping time used in Watson et. al JCP 2011.
+
+#restart       500000
+
+run           10000000
+
+
+write_data   system_after_nvt.data
+
+# (The "write_restart" and "read_restart" commands were buggy in 2012, 
+#  but they should work also.)
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README.TXT
new file mode 100644
index 0000000000..1bf9d00b99
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README.TXT
@@ -0,0 +1,33 @@
+Note:
+   This example may require additional features to be added to LAMMPS.
+If LAMMPS complains about an "Invalid pair_style", then copy the code
+in the "additional_lammps_code" directory into your LAMMPS "src" directory
+and recompile LAMMPS.
+
+----- Description --------
+
+This example contains an implementation of the DPPC lipid bilayer described in:
+     G. Brannigan, P.F. Philips, and F.L.H. Brown,
+     Physical Review E, Vol 72, 011915 (2005)
+and:
+     M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown
+     J. Chem. Phys. 135, 244701 (2011)
+
+As in Watson(JCP 2011), rigid bond-length constraints 
+have been replaced by harmonic bonds. 
+
+A truncated version of this lipid (named "DLPC") has also been added.
+Unlike the original "DPPC" molecule model, "DLPC" has not been carefully
+parameterized to reproduce the correct behavior in a lipid bilayer.
+
+
+-------------
+
+Instructions on how to build LAMMPS input files and 
+run a short simulation are provided in other README files.
+
+step 1)
+README_setup.sh
+
+step2)
+README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README_run.sh
new file mode 100755
index 0000000000..9598e3b08d
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README_run.sh
@@ -0,0 +1,33 @@
+# --- Running LAMMPS ---
+#  -- Prerequisites: --
+# The "run.in.nvt" file is a LAMMPS input script containing
+# references to the input scripts and data files
+# you hopefully have created earlier with moltemplate.sh:
+#   system.in.init, system.in.settings, system.data, and table_int.dat
+# If not, carry out the instructions in "README_setup.sh".
+#
+#  -- Instructions: --
+# If "lmp_linux" is the name of the command you use to invoke lammps,
+# then you would run lammps on these files this way:
+
+
+lmp_linux -i run.in.npt  # Run a simulation at constant pressure (tension)
+
+#or 
+
+lmp_linux -i run.in.nvt  # Run a simulation at constant volume
+
+#(Note: The constant volume simulation lacks pressure equilibration. These are
+#       completely separate simulations. The results of the constant pressure
+#       simulation are ignored when beginning the simulation at constant volume.
+#       This can be fixed.  Read "run.in.nvt" for equilibration instructions.)
+
+
+
+
+
+# If you have compiled the MPI version of lammps, you can run lammps in parallel
+#mpirun -np 4 lmp_linux -i run.in.npt
+#or
+#mpirun -np 4 lmp_linux -i run.in.nvt
+# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README_setup.sh
new file mode 100755
index 0000000000..abf2fce64b
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README_setup.sh
@@ -0,0 +1,28 @@
+# Use these commands to generate the LAMMPS input script and data file
+# (and other auxilliary files):
+
+
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+  # run moltemplate
+
+  moltemplate.sh system.lt
+
+  # This will generate various files with names ending in *.in* and *.data. 
+  # These files are the input files directly read by LAMMPS.  Move them to 
+  # the parent directory (or wherever you plan to run the simulation).
+
+  mv -f system.in* system.data ../
+
+  # The "table_int.dat" file contains tabular data for the lipid INT-INT atom 
+  # 1/r^2 interaction.  We need it too. (This slows down the simulation by x2,
+  # so I might look for a way to get rid of it later.)
+  cp -f table_int.dat ../
+
+  # Optional:
+  # The "./output_ttree/" directory is full of temporary files generated by 
+  # moltemplate.  They can be useful for debugging, but are usually thrown away.
+  rm -rf output_ttree/
+
+cd ../
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README_visualize.txt
new file mode 100644
index 0000000000..019afc1444
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README_visualize.txt
@@ -0,0 +1,87 @@
+
+ ------- To view a lammps trajectory in VMD --------
+
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.  
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu  Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+   topo readlammpsdata system.data full
+   animate write psf system.psf
+
+2) 
+
+Later, to Load a trajectory in VMD:
+
+  Start VMD
+  Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+  (Don't close the window yet.)
+ -Browse to select the trajectory file.
+  If necessary, for "file type" select: "LAMMPS Trajectory"
+  Load it.
+
+   ----  A note on trajectory format: -----
+If the trajectory is a DUMP file, then make sure the it contains the
+information you need for pbctools (see below.  I've been using this 
+command in my LAMMPS scripts to create the trajectories:
+
+  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
+
+It's a good idea to use an atom_style which supports molecule-ID numbers 
+so that you can assign a molecule-ID number to each atom.  (I think this 
+is needed to wrap atom coordinates without breaking molecules in half.)
+
+Of course, you don't have to save your trajectories in DUMP format, 
+(other formats like DCD work fine)  I just mention dump files 
+because these are the files I'm familiar with.
+
+3) -----  Wrap the coordinates to the unit cell
+          (without cutting the molecules in half)
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu  Extensions->Tk Console
+d) Try entering these commands:
+
+    pbc wrap -compound res -all
+    pbc box
+
+    ----- Optional ----
+    Sometimes the solvent or membrane obscures the view of the solute.
+    It can help to shift the location of the periodic boundary box 
+    To shift the box in the y direction (for example) do this:
+
+    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
+    pbc box -shiftcenterrel {0.0 0.15 0.0}
+
+    Distances are measured in units of box-length fractions, not Angstroms.
+
+    Alternately if you have a solute whose atoms are all of type 1, 
+    then you can also try this to center the box around it:
+
+    pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+4) 
+    You should check if your periodic boundary conditions are too small.
+    To do that:
+       select Graphics->Representations menu option
+       click on the "Periodic" tab, and 
+       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
+
+5) Optional: If you like, change the atom types in the PSF file so 
+   that VMD recognizes the atom types, use something like:
+
+sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
+sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
+sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
+
+(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/images/DLPC.jpg b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/images/DLPC.jpg
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diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/CGLipidBr2005Orig.lt b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/CGLipidBr2005Orig.lt
new file mode 100644
index 0000000000..c994f7d1c2
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/CGLipidBr2005Orig.lt
@@ -0,0 +1,191 @@
+# Note:
+#
+#    This example may require additional features to be added to LAMMPS.  If
+# LAMMPS complains about an "Invalid pair_style", then download copy the
+# "additional_lammps_code" from moltemplate.org, unpack it into your LAMMPS
+# "src" directory and recompile LAMMPS.
+#
+# -------- Description --------
+#
+# This example contains an implementation of the DPPC lipid bilayer described in
+#      G. Brannigan, P.F. Philips, and F.L.H. Brown,
+#      Physical Review E, Vol 72, 011915 (2005)
+# and:
+#      M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown
+#      J. Chem. Phys. 135, 244701 (2011)
+#
+# As in Watson(JCP 2011), rigid bond-length constraints have been replaced 
+# by harmonic bonds.
+#
+# --- DLPC lipids ---
+#   A truncated version of the DPPC lipid (named "DLPC") has also been added.
+# Unlike the original "DPPC" molecule model, "DLPC" has not been carefully
+# parameterized to reproduce the correct behavior in a lipid bilayer/mixture.
+# (You may need to stiffen the bond-angle forces to make it behave correctly,
+#  but I did not do this here.)
+#
+#   Units:
+#
+# The "epsilon" parameter in their model is approximately 2.75 kJ/mole
+#     ( = 0.657265774378585 kCal/mole, using 1kCal=4.184kJ)
+# The "sigma" parameter corresponds to 7.5 angstroms.
+#
+#
+# The new DLPC model is a truncated version of DPPC, 
+# (Its behaviour has not been rigorously tested.)
+
+
+CGLipidBr2005 {
+
+
+  write_once("In Init") {
+    # -- Default styles for "CGLipidBr2005" --
+    units           real
+    atom_style      full
+    # (Hybrid force field styles were used for portability.)
+    bond_style      hybrid harmonic
+    angle_style     hybrid cosine/delta
+    dihedral_style  none
+    improper_style  none
+    pair_style  hybrid table linear 1130 &
+                lj/charmm/coul/charmm/inter es4k4l 14.5 15
+    pair_modify     mix arithmetic
+    special_bonds   lj 0.0 0.0 1.0   # turn off pairs if "less than 3 bonds"
+
+    neighbor    2.0 multi    # <- perhaps unnecessary
+    comm_modify mode multi   # <- perhaps unnecessary
+  }
+
+
+  DPPC {
+    write("Data Atoms") {
+      $atom:h  $mol:. @atom:head     0.0  0.00  0.00  33.75 # DPPC head atom
+      $atom:i  $mol:. @atom:../int   0.0 -1.00  0.00  26.25
+      $atom:t1 $mol:. @atom:../tail  0.0  1.00  0.00  18.75
+      $atom:t2 $mol:. @atom:../tail  0.0 -1.00  0.00  11.25
+      $atom:t3 $mol:. @atom:../tail  0.0  1.00  0.00   3.75
+    }
+    write("Data Bonds") {
+      $bond:b1    @bond:../backbone   $atom:h  $atom:i
+      $bond:b2    @bond:../backbone   $atom:i  $atom:t1
+      $bond:b3    @bond:../backbone   $atom:t1 $atom:t2
+      $bond:b4    @bond:../backbone   $atom:t2 $atom:t3
+    }
+    write("Data Angles") {
+      $angle:a1   @angle:../backbone  $atom:h   $atom:i   $atom:t1
+      $angle:a2   @angle:../backbone  $atom:i   $atom:t1  $atom:t2
+      $angle:a3   @angle:../backbone  $atom:t1  $atom:t2  $atom:t3
+    }
+
+    # Define properties of the local (lipid-specific) atom:head type atom:
+    write_once("Data Masses") {
+      @atom:head  200.0
+    }
+    write_once("In Settings") {
+      pair_coeff @atom:head @atom:head   lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
+      pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
+    }
+
+  } #DPPC
+
+
+  DLPC {
+    write("Data Atoms") {
+      $atom:h  $mol:. @atom:head     0.0  0.00  0.00  30.00 # DLPC head atom
+      $atom:i  $mol:. @atom:../int   0.0 -1.00  0.00  22.50
+      $atom:t1 $mol:. @atom:../tail  0.0  1.00  0.00  15.00
+      $atom:t2 $mol:. @atom:../tail  0.0 -1.00  0.00   7.50
+    }
+    write("Data Bonds") {
+      $bond:b1    @bond:../backbone   $atom:h  $atom:i
+      $bond:b2    @bond:../backbone   $atom:i  $atom:t1
+      $bond:b3    @bond:../backbone   $atom:t1 $atom:t2
+    }
+    write("Data Angles") {
+      $angle:a1   @angle:../backbone  $atom:h   $atom:i   $atom:t1
+      $angle:a2   @angle:../backbone  $atom:i   $atom:t1  $atom:t2
+    }
+    # Define properties of the local (lipid-specific) atom:head type atom:
+    write_once("Data Masses") {
+      @atom:head  200.0
+    }
+    write_once("In Settings") {
+      pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
+      pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
+    }
+  } #DLPC
+
+
+  # Particles shared by all lipid types
+  write_once("Data Masses") {
+    @atom:int     200.0
+    @atom:tail    200.0
+    @atom:head    200.0  #<- Default head type.  We may override it later.
+  }
+
+  write_once("In Settings") {
+    # -- Default settings/parameters for "CGLipidBr2005" --
+    # (Hybrid bond & angle styles were used for portability.)
+
+    #  As in Watson(JCP 2011), rigid bond-length constraints 
+    #  have been replaced by harmonic bonds.
+    #  The k_theta parameter should lie in between 5*epsilon and 10*epsilon.
+    bond_coeff   @bond:backbone   harmonic     116.847 7.5 #<--2*5000*eps/sig^2
+  }
+
+  write_once("In Settings") {
+    angle_coeff  @angle:backbone  cosine/delta  4.60086042   180 #<--  7*eps
+    #angle_coeff  @angle:backbone  cosine/delta   6.57265774   180 #<-- 10*eps
+  }
+
+  write_once("In Settings") {
+
+    # The interaction of "atom:int" with other "atom:int" atoms is given by
+    # epsilon*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2), shifted and cutoff at 
+    # r=3*sigma.  This was implemented using pair_style table.
+    # Unfortunately, mixing lj/charmm and "table" pair styles in the same
+    # simulation is very inneficient.
+
+  pair_coeff @atom:int  @atom:int  table  table_int.dat  INT
+
+    # The interaction of tail beads with eachother is given by the formula below
+    # and with other atoms ...using Lorenz-Berthelot and "repulsive wins" rules:
+    # epsilon*(0.4*(sigma/r)^12 - 1.0*(sigma/r)^6),
+  pair_coeff @atom:tail @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1
+  pair_coeff @atom:int  @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1
+
+    # The interaction of head beads which all other beads is given by:
+    # epsilon*(0.4*(sigma/r)^12 - 0.0*(sigma/r)^6),
+
+  pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
+  pair_coeff @atom:int  @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
+
+
+  }  # write_once("In Settings")
+
+  # Note: I divided epsilon by 4 to get "0.1643" because we are using the 
+  # "es4k4l" coeffstyle, corresponding to U(r)=eps(4*K*(s/r)^12 + 4*L*(s/r)^6)
+  # (The "es4k4l" coeffstyle is the default.) Using this convention makes it
+  # easier to mix this coarse-grained lipid model with other molecular models.
+
+
+
+} # CGLipidBr2005
+
+
+
+
+
+
+
+
+# Note: This example has not been optimized for speed.
+#
+# Unfortunately, using both lj/charmm and "table" pair styles in the same
+# simulation seems to be very inneficient.  (The simulation is twice as slow
+# as using only the "lj/charmm" pair styles for every pairwise interaction, 
+# ...and about 25% slower than using "table" for every pairwise interaction.
+# However the lennard-jones pair styles support mixing, so we use them to
+# make it easier to run these molecules with other molecules which don't use
+# pair_table.  I felt that portability was worth the extra 25% slow down.)
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/calc_table/calc_table.py b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/calc_table/calc_table.py
new file mode 100755
index 0000000000..0d09e4d02e
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/calc_table/calc_table.py
@@ -0,0 +1,29 @@
+#!/usr/bin/env python
+
+# Calculate a table of pairwise energies and forces between "INT" atoms
+# in the lipid membrane model described in 
+#   Brannigan et al, Phys Rev E, 72, 011915 (2005)
+# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2)
+# However it is truncated at rc2 = 22.5 (shifted upwards to maintain continuity)
+
+def U(r, eps, sigma):
+    return eps*   (0.4*pow((sigma/r),12)  -  3.0*sigma*sigma/(r*r))
+def F(r, eps, sigma):
+    return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r))
+
+epsilon = 2.75/4.184 # kCal/mole
+sigma   = 7.5
+Rmin    = 0.02
+Rmax    = 22.6
+rcut    = 22.5
+N       = 1130
+
+for i in range(0,N):
+    r = Rmin + i*(Rmax-Rmin)/(N-1)
+    U_r = U(r, epsilon, sigma) - U(rcut, epsilon, sigma)
+    F_r = F(r, epsilon, sigma)
+    if r > rcut:
+        U_r = 0.0
+        F_r = 0.0
+    print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py
new file mode 100755
index 0000000000..32147e444a
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py
@@ -0,0 +1,70 @@
+#!/usr/bin/env python
+
+# Calculate a table of pairwise energies and forces between "INT" atoms
+# in the lipid membrane model described in 
+#   Brannigan et al, Phys Rev E, 72, 011915 (2005)
+# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2)
+# I realized later this is not what we want because although energy is conserved
+# all enrgies are shifted with respect to energies used in the Brannigan paper
+# (by 0.27 kCal/mole) and the later Watson JCP 2011 paper (by 0.224 kCal/mole).
+# (So don't use this.)
+
+# Calculate and print a
+
+def S(r, rc1, rc2, derivative=False):
+    """ 
+    Calculate the switching function S(r) which decays continuously
+    between 1 and 0 in the range from rc1 to rc2 (rc2>rc1):
+       S(r) = (rc2^2 - r^2)^2 * (rc2^2 + 2*r^2 - 3*rc1^2) / (rc2^2-rc1^2)^3
+    I'm using the same smoothing/switching cutoff function used by the CHARMM
+    force-fields.  (I'm even using the same code to implement it, taken 
+    from lammps charmm/coul/charmm pair style, rewritten in python.)
+
+    """
+    assert(rc2>rc1)
+    rsq           = r*r
+    rc1sq         = rc1*rc1
+    rc2sq         = rc2*rc2
+    denom_lj_inv  = (1.0 / ((rc2sq-rc1sq)*
+                            (rc2sq-rc1sq)*
+                            (rc2sq-rc1sq)))
+    if rsq > rc2sq:
+        return 0.0
+    elif rsq < rc1sq:
+        if derivative:
+            return 0.0
+        else:
+            return 1.0
+    else:
+        rc2sq_minus_rsq    = (rc2sq - rsq)
+        rc2sq_minus_rsq_sq = rc2sq_minus_rsq * rc2sq_minus_rsq
+        if derivative:
+            return (12.0 * rsq * rc2sq_minus_rsq * (rsq-rc1sq) * denom_lj_inv)
+        else:
+            return (rc2sq_minus_rsq_sq *
+                    (rc2sq + 2.0*rsq - 3.0*rc1sq) * denom_lj_inv)
+
+
+def U(r, eps, sigma):
+    return eps*   (0.4*pow((sigma/r),12) -   3.0*sigma*sigma/(r*r))
+
+def F(r, eps, sigma):
+    return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r))
+
+epsilon = 2.75/4.184 # kCal/mole
+sigma   = 7.5
+Rmin    = 0.02
+Rmax    = 22.6
+Rc1     = 22.0
+Rc2     = 22.5
+N       = 1130
+
+for i in range(0,N):
+    r = Rmin + i*(Rmax-Rmin)/(N-1)
+    U_r = U(r, epsilon, sigma)
+    F_r = F(r, epsilon, sigma)
+    # Multiply U(r) & F(r) by the smoothing/switch function
+    U_r = U_r * S(r, Rc1, Rc2)
+    F_r = U_r * S(r, Rc1, Rc2, True)  +  F_r * S(r, Rc1, Rc2, False)
+    print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/system.lt
new file mode 100644
index 0000000000..c556233c0d
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/system.lt
@@ -0,0 +1,94 @@
+# Description:
+
+# This constructs a bilayer constructed from coarse-grained DPPC lipids
+# (implicit solvent).  The DPPC lipid model is described here:
+#      G. Brannigan, P.F. Philips, and F.L.H. Brown,
+#      Physical Review E, Vol 72, 011915 (2005)
+#
+# NOTE: There is an example of a 50%/50% DPPC & DLPC mixture
+#       in the "membrane+protein" and "vesicle" examples.
+
+
+
+
+
+
+import "CGLipidBr2005Orig.lt"
+
+using namespace CGLipidBr2005
+
+lipids = new DPPC  [32].move(7.5,    0,     0)
+                   [37].move(3.75, 6.49519, 0)
+                    [2].rot(180, 1, 0, 0)
+
+
+# Move the lipds up to the center of the box
+lipids[*][*][*].move(0,0,75.0)
+
+
+# Although this patch of lipids is not square or rectangular, (it looks 
+# like a parallelogram), this is no longer the case after rectangular
+# periodic boundary conditions are applied.  We apply them below:
+#   width:  240     = 32*7.5
+#   height: 240.322 = 37*6.49519
+
+write_once("Data Boundary") {                                        
+  0        240          xlo xhi
+  0        240.322      ylo yhi
+  0        150.0        zlo zhi                                     
+}
+
+
+
+
+
+
+
+
+# -------------- File ends here. Only comments below.-------------------
+
+# ------------------------------------
+# ------------- COMMENTS: ------------
+# ------------------------------------
+#
+# A note on geometry:
+# We want to create a bilayer arranged in a hexagonal lattice consisting of
+#    32 rows     (each row is aligned with the x-axis)
+#    37 columns  (aligned at a 60 degree angle from the x axis)
+# The lattice spacing is 8.0 Angstroms ( ~= 0.95*sigma*2^(1/6), where sigma=7.5)
+# When wrapped onto a rectangular box, the dimensions of the system are:
+#    32 * 7.5 Angstroms           in the X direction
+#    37 * 7.5*sqrt(3)/2 Angstroms in the Y direction
+# ------------------------------------
+#
+# Below I show simple ways to create a lipid bilayer:
+#
+# 1) If you just want to make lipid bilayer out of DPPC,
+#    without specifying the location of each lipid, you could use this syntax:
+#        lipids = new DPPC [32][37][2]   # 3-D array
+#    Later you can load in the coordinates of the lipds from a PDB file.
+#    Alternately you could also use a 1-dimensional array:
+#        lipids = new DPPC [2368]        # 1-D array.  Note: 2368 = 32 x 37 x 2
+#    It does not matter as long as the number of lipids is correct.
+#    Multidimensional arrays are only useful if you plan to apply independent
+#    coordinate transformations to each row and column and monolayer. See below:
+#
+# 2) Instead of loading a PDB file later, we can directly specify the location 
+#    of each DPPC lipid in the LT file itself.  For lipid bilayers, this is
+#    easy, because the bilayer structure resembles 2 planar lattices.
+#    We can use "move" commands to place each lipid, and the "rot" command
+#    to turn the lipids in one of the monolayers upside down.
+#    
+#        lipids = new DPPC [32].move(7.5,    0,     0)
+#                          [37].move(3.75, 6.49519, 0)
+#                           [2].rot(180, 1, 0, 0)
+#
+# 3) If you want to create a bilayer from a mixture of DPPC and DLPC, you must
+#   replace "DPPC" in the command above with random([DPPC,DLPC],[0.5,0.5],12345)
+#   Here "0.5,0.5" are the probabilities for each molecule type, and "12345"
+#   is an optional random seed.
+# lipids = new random([DPPC,DLPC], [0.5,0.5], 12345)
+#                    [32].move(7.5,    0,     0)
+#                    [37].move(3.75, 6.49519, 0)
+#                     [2].rot(180, 1, 0, 0)
+#
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/table_int.dat b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/table_int.dat
new file mode 100644
index 0000000000..b0d651d67f
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/table_int.dat
@@ -0,0 +1,1139 @@
+# Table for the INT-INT interaction from
+# Brannigan et al, Phys Rev E, 72, 011915 (2005)
+# This table contains 
+# i r_i  U(r_i)  -dU/dr|r_i
+#   where U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2)
+
+INT
+N 1130
+
+1 0.02 2.0331818401e+30 1.21990910406e+33
+2 0.04 4.9638228518e+26 1.48914685554e+29
+3 0.06 3.82579033251e+24 7.65158066501e+26
+4 0.08 1.21187081343e+23 1.81780622014e+25
+5 0.1 8.32791281704e+21 9.99349538045e+23
+6 0.12 9.34030842897e+20 9.34030842897e+22
+7 0.14 1.46892540453e+20 1.25907891817e+22
+8 0.16 2.95866897809e+19 2.21900173357e+21
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+1117 22.34 -0.0031494369093 -0.0198956883597
+1118 22.36 -0.00275205683071 -0.0198423513132
+1119 22.38 -0.00235574158704 -0.0197892047262
+1120 22.4 -0.00196048737759 -0.0197362477497
+1121 22.42 -0.00156629041861 -0.0196834795391
+1122 22.44 -0.00117314694319 -0.0196308992543
+1123 22.46 -0.000781053201174 -0.0195785060596
+1124 22.48 -0.000390005459079 -0.019526299124
+1125 22.5 0.0 -0.0194742776206
+1126 22.52 0.0 0.0
+1127 22.54 0.0 0.0
+1128 22.56 0.0 0.0
+1129 22.58 0.0 0.0
+1130 22.6 0.0 0.0
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/run.in.min b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/run.in.min
new file mode 100644
index 0000000000..6cbb92ad86
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/run.in.min
@@ -0,0 +1,28 @@
+# -- Init section --
+
+include system.in.init
+
+# -- Atom definition section --
+
+read_data system.data
+
+# -- Settings Section --
+
+include system.in.settings
+
+# Optional: Make sure the pairwise energies look reasonable:
+#pair_write 2 2 1001 r 2.6 16.0 test_tail-tail.dat t-t 0 0
+#pair_write 2 3 1001 r 2.6 16.0 test_tail-head.dat t-h 0 0
+#pair_write 1 2 1001 r 2.6 16.0  test_int-tail.dat i-t 0 0
+#pair_write 1 1 2573 r 2.6 16.0   test_int-int.dat i-i 0 0
+#pair_write 1 3 1001 r 2.6 16.0  test_int-head.dat i-h 0 0
+#pair_write 3 3 1001 r 2.6 16.0  test_head-head.dat h-h 0 0
+
+
+# -- Run section --
+
+dump            1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
+
+minimize 1.0e-5 1.0e-7 500 2000
+
+write_data  system_after_min.data
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/run.in.npt b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/run.in.npt
new file mode 100644
index 0000000000..ab37d34b39
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/run.in.npt
@@ -0,0 +1,57 @@
+# -------- REQUIREMENTS: ---------
+# 1) This example may require additional features and bug fixes for LAMMPS.
+#   Be sure to download and copy the "additional_lammps_code" from 
+#   http://moltemplate.org     (upper-left corner menu)
+# 2) Unpack it
+# 3) copy the .cpp and .h files to the src folding of your lammps installation.
+# 4) Compile LAMMPS.
+#
+# (If LAMMPS complains about an "Invalid pair_style"
+#  then you made a mistake in the instructions above.)
+#
+
+# -- Init Section --
+
+include system.in.init
+
+# -- Atom Definition Section --
+
+read_data system.data
+
+# -- Settings Section --
+
+include system.in.settings
+
+# -- Run Section --
+
+
+timestep      6.0  # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs
+dump          1 all custom 5000 traj_npt.lammpstrj id mol type x y z ix iy iz
+
+
+thermo_style  custom step temp pe etotal vol epair ebond eangle
+thermo        1000  # time interval for printing out "thermo" data
+
+
+fix fxlan all langevin  300.0 300.0  120 48279
+fix fxnph all nph x 0 0 1000 y 0 0 1000 couple xy
+
+
+# Note: The temperature 300.0 K corresponds to 0.907033536873*epsilon
+#       for the "epsilon" used by the coarse-grained lipid.
+# Note: The langevin damping parameter "120" corresponds to 
+#       the 0.12ps damping time used in Watson et. al JCP 2011.
+# Note: We maintain the system system at constant (zero) tention 
+#       using a barostat damping parameter Pdamp=1000 ("0 0 1000")
+
+
+# optional (not sure if this helps):
+# balance x uniform y uniform
+
+
+#restart       1000000
+
+run           2000000
+
+write_data system_after_npt.data
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/run.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/run.in.nvt
new file mode 100644
index 0000000000..63d4cde4a1
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/run.in.nvt
@@ -0,0 +1,45 @@
+# ------------------------------- Initialization Section --------------------
+
+include         system.in.init
+
+# ------------------------------- Atom Definition Section -------------------
+
+
+# Normally, I would minimize the system and equilibrate the system at constant
+# pressure and temperature beforehand.  If you run lammps with "run.in.npt",
+# it will generate a data file "system_after_npt.data" with reasonable
+# coordinates at that temperature and pressure.  Then we could load it now:
+#
+#read_data    system_after_npt.data
+
+read_data       system.data
+
+# ------------------------------- Settings Section --------------------------
+
+include         system.in.settings
+
+# ------------------------------- Run Section -------------------------------
+
+
+timestep      6.0  # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs
+dump          1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz
+
+
+thermo_style  custom step temp pe etotal vol epair ebond eangle
+thermo        1000  # time interval for printing out "thermo" data
+
+
+fix fxlan all langevin 300.0 300.0 120 48279
+fix fxnve all nve
+
+# Note: The energy scale "epsilon" = 2.75kJ/mole = 330.7485200981 Kelvin*kB.
+#       So a temperature of 300.0 Kelvin corresponds to 0.907033536873*epsilon.
+# Note: The langevin damping parameter "120" corresponds to 
+#       the 0.12ps damping time used in Watson et. al JCP 2011.
+
+#restart       1000000
+
+run           1000000
+
+write_data system_after_nvt.data
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/README.TXT
new file mode 100644
index 0000000000..31abcd66ef
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/README.TXT
@@ -0,0 +1,33 @@
+# This directory contains examples of how to run a short simulation of a 
+# coarse-grained protein-like polymer, folding in the presence and absence of
+# a chaperone (modeled as an attractive or repulsie spherical shell).
+#
+# The protein models and the chaperone models are described and used here:
+# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
+# (http://www.pnas.org/content/101/36/13192)
+# ...and also here:
+# AI Jewett and J-E Shea, J. Mol. Biol, Vol 363(5), (2006)
+#
+# (In the "frustrated+minichaperone" directory, the protein is 
+#  placed outside the chaperone sphere, as opposed to inside.)
+#
+# -------- REQUIREMENTS: ---------
+# 1) These examples require the "USER-MISC" package.  (Use "make yes-USER-MISC")
+#   http://lammps.sandia.gov/doc/Section_start.html#start_3
+# 2) They also may require additional features and bug fixes for LAMMPS.
+#   be sure to download and copy the "additional_lammps_code" from 
+#   http://moltemplate.org     (upper-left corner menu)
+# 3) Unpack it
+# 4) copy the .cpp and .h files to the src folding of your lammps installation.
+# 5) Compile LAMMPS.
+#
+
+-------------
+Instructions on how to build LAMMPS input files and 
+run a short simulation are provided in other README files in each directory.
+
+step 1)
+README_setup.sh
+
+step2)
+README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README.TXT
new file mode 100644
index 0000000000..a52f73ff7b
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README.TXT
@@ -0,0 +1,32 @@
+# This directory demonstrates how to run a long simulation of 
+# the "frustrated" coarse-grained protein confined in a frustrated
+# coarse-grained chaperonin (R=6, h=0.475) as described in:
+# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
+# (http://www.pnas.org/content/101/36/13192)
+#
+# Note: If you want to use a "hydrophilic" chaperone (with h=0.0 
+#       instead of h=0.475), then replace the word "CHAP_INTERIOR_H0.475" 
+#       (at the end of "system.lt") with "CHAP_INTERIOR_H0"
+#
+# Because this process takes a long time (even with the help of the chaperone)
+# I save the data relatively infrequently.
+#
+# -------- REQUIREMENTS: ---------
+# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
+#   http://lammps.sandia.gov/doc/Section_start.html#start_3
+# 2) It also may require additional features and bug fixes for LAMMPS.
+#   be sure to download and copy the "additional_lammps_code" from 
+#   http://moltemplate.org     (upper-left corner menu)
+# 3) Unpack it
+# 4) copy the .cpp and .h files to the src folding of your lammps installation.
+# 5) Compile LAMMPS.
+
+-------------
+Instructions on how to build LAMMPS input files and 
+run a short simulation are provided in other README files.
+
+step 1)
+README_setup.sh
+
+step2)
+README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_run.sh
new file mode 100755
index 0000000000..45bd2d451d
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_run.sh
@@ -0,0 +1,31 @@
+# You would probably run lammps this way:
+#
+# lmp_ubuntu -i run.in.nvt
+
+# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer
+# to the input scripts & data files you created earlier when you ran moltemplate
+# system.in.init, system.in.settings, system.data
+
+
+
+
+# -----------------------------------
+
+
+
+LAMMPS_COMMAND="lmp_ubuntu"
+
+# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
+# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary.
+
+# Run lammps using the following 3 commands:
+
+"$LAMMPS_COMMAND" -i run.in.min    # minimize         (OPTIONAL)
+"$LAMMPS_COMMAND" -i run.in.nvt    # production run
+
+# Alternately, if you have MPI installed, try something like this:
+
+#NUMPROCS=4
+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min    # minimize  (OPTIONAL)
+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt    # production run
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_setup.sh
new file mode 100755
index 0000000000..df49f4384f
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_setup.sh
@@ -0,0 +1,24 @@
+# Use these commands to generate the LAMMPS input script and data file
+# (and other auxilliary files):
+
+
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+  # run moltemplate
+
+  moltemplate.sh -overlay-dihedrals system.lt
+
+  # This will generate various files with names ending in *.in* and *.data. 
+  # These files are the input files directly read by LAMMPS.  Move them to 
+  # the parent directory (or wherever you plan to run the simulation).
+
+  mv -f system.in* system.data ../
+  cp -r table*.dat ../
+
+  # Optional:
+  # The "./output_ttree/" directory is full of temporary files generated by 
+  # moltemplate.  They can be useful for debugging, but are usually thrown away.
+  rm -rf output_ttree/
+
+cd ../
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_visualize.txt
new file mode 100644
index 0000000000..019afc1444
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_visualize.txt
@@ -0,0 +1,87 @@
+
+ ------- To view a lammps trajectory in VMD --------
+
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.  
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu  Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+   topo readlammpsdata system.data full
+   animate write psf system.psf
+
+2) 
+
+Later, to Load a trajectory in VMD:
+
+  Start VMD
+  Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+  (Don't close the window yet.)
+ -Browse to select the trajectory file.
+  If necessary, for "file type" select: "LAMMPS Trajectory"
+  Load it.
+
+   ----  A note on trajectory format: -----
+If the trajectory is a DUMP file, then make sure the it contains the
+information you need for pbctools (see below.  I've been using this 
+command in my LAMMPS scripts to create the trajectories:
+
+  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
+
+It's a good idea to use an atom_style which supports molecule-ID numbers 
+so that you can assign a molecule-ID number to each atom.  (I think this 
+is needed to wrap atom coordinates without breaking molecules in half.)
+
+Of course, you don't have to save your trajectories in DUMP format, 
+(other formats like DCD work fine)  I just mention dump files 
+because these are the files I'm familiar with.
+
+3) -----  Wrap the coordinates to the unit cell
+          (without cutting the molecules in half)
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu  Extensions->Tk Console
+d) Try entering these commands:
+
+    pbc wrap -compound res -all
+    pbc box
+
+    ----- Optional ----
+    Sometimes the solvent or membrane obscures the view of the solute.
+    It can help to shift the location of the periodic boundary box 
+    To shift the box in the y direction (for example) do this:
+
+    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
+    pbc box -shiftcenterrel {0.0 0.15 0.0}
+
+    Distances are measured in units of box-length fractions, not Angstroms.
+
+    Alternately if you have a solute whose atoms are all of type 1, 
+    then you can also try this to center the box around it:
+
+    pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+4) 
+    You should check if your periodic boundary conditions are too small.
+    To do that:
+       select Graphics->Representations menu option
+       click on the "Periodic" tab, and 
+       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
+
+5) Optional: If you like, change the atom types in the PSF file so 
+   that VMD recognizes the atom types, use something like:
+
+sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
+sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
+sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
+
+(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf
new file mode 100644
index 0000000000..9e34246f8e
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf
@@ -0,0 +1,86 @@
+PSF
+
+       1 !NTITLE
+ REMARKS VMD generated structure x-plor psf file
+
+      28 !NATOM
+       1      1         2    2      0.000000        1.0000           0
+       2      1         1    1      0.000000        1.0000           0
+       3      1         2    2      0.000000        1.0000           0
+       4      1         1    1      0.000000        1.0000           0
+       5      1         2    2      0.000000        1.0000           0
+       6      1         1    1      0.000000        1.0000           0
+       7      1         3    3      0.000000        1.0000           0
+       8      1         3    3      0.000000        1.0000           0
+       9      1         1    1      0.000000        1.0000           0
+      10      1         2    2      0.000000        1.0000           0
+      11      1         1    1      0.000000        1.0000           0
+      12      1         2    2      0.000000        1.0000           0
+      13      1         1    1      0.000000        1.0000           0
+      14      1         2    2      0.000000        1.0000           0
+      15      1         3    3      0.000000        1.0000           0
+      16      1         3    3      0.000000        1.0000           0
+      17      1         3    3      0.000000        1.0000           0
+      18      1         1    1      0.000000        1.0000           0
+      19      1         1    1      0.000000        1.0000           0
+      20      1         2    2      0.000000        1.0000           0
+      21      1         2    2      0.000000        1.0000           0
+      22      1         1    1      0.000000        1.0000           0
+      23      1         1    1      0.000000        1.0000           0
+      24      1         2    2      0.000000        1.0000           0
+      25      1         2    2      0.000000        1.0000           0
+      26      1         1    1      0.000000        1.0000           0
+      27      1         2    2      0.000000        1.0000           0
+      28      2         4    4      0.000000      100.0000           0
+
+      26 !NBOND: bonds
+       1       2       2       3       3       4       4       5
+       5       6       6       7       7       8       8       9
+       9      10      10      11      11      12      12      13
+      13      14      14      15      15      16      16      17
+      17      18      18      19      19      20      20      21
+      21      22      22      23      23      24      24      25
+      25      26      26      27
+
+      25 !NTHETA: angles
+      13      14      15       7       8       9       6       7       8
+      16      17      18      15      16      17       2       3       4
+       4       5       6       9      10      11      11      12      13
+      14      15      16       1       2       3       3       4       5
+      10      11      12      12      13      14      25      26      27
+       5       6       7       8       9      10      17      18      19
+      18      19      20      22      23      24      21      22      23
+      19      20      21      20      21      22      23      24      25
+      24      25      26
+
+      19 !NPHI: dihedrals
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+       3       4       5       6       4       5       6       7
+       8       9      10      11       9      10      11      12
+      10      11      12      13      11      12      13      14
+      12      13      14      15      15      16      17      18
+      16      17      18      19      17      18      19      20
+      18      19      20      21      19      20      21      22
+      20      21      22      23      21      22      23      24
+      22      23      24      25      23      24      25      26
+      24      25      26      27
+
+       0 !NIMPHI: impropers
+
+
+       0 !NDON: donors
+
+
+       0 !NACC: acceptors
+
+
+       0 !NNB
+
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0
+
+       1       0 !NGRP
+       0       0       0
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/misfolded+chaperonin_t=0tau_LR.jpg b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/misfolded+chaperonin_t=0tau_LR.jpg
new file mode 100644
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diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/1beadFrustrated.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/1beadFrustrated.lt
new file mode 100644
index 0000000000..e43026ba9f
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/1beadFrustrated.lt
@@ -0,0 +1,216 @@
+# This file defines the "frustrated" coarse-grained protein model used in:
+# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
+# (http://www.pnas.org/content/101/36/13192)
+
+
+1beadFrustrated {
+
+  # There are 3 atom types (referred to above as B, L, and N)
+  # Define their masses:
+
+  write_once("Data Masses") {
+    @atom:B   1.0
+    @atom:L   1.0
+    @atom:N   1.0
+  }
+
+  #  AtomID  MoleculeID  AtomType  Charge  X        Y         Z
+
+  write('Data Atoms') {
+    $atom:a1  $mol  @atom:L  0.0   -0.92636654 -1.8409904 -2.1482679
+    $atom:a2  $mol  @atom:B  0.0   -0.57313354 -1.0670787 -1.6182341
+    $atom:a3  $mol  @atom:L  0.0   -0.85707399 -1.2358703 -0.69350966
+    $atom:a4  $mol  @atom:B  0.0   -0.44231274 -0.4584993 -0.23418709
+    $atom:a5  $mol  @atom:L  0.0   -0.75081182 -0.62868078 0.69786737
+    $atom:a6  $mol  @atom:B  0.0   -0.36201977 0.11619615 1.2249098
+    $atom:a7  $mol  @atom:N  0.0   -0.63708237 -0.15973084 2.1723919
+    $atom:a8  $mol  @atom:N  0.0   0.20516047 0.10417157 2.624901
+    $atom:a9  $mol  @atom:B  0.0   0.57223743 0.44728103 1.7695617
+    $atom:a10 $mol  @atom:L  0.0   0.77646279 -0.40630393 1.3168043
+    $atom:a11 $mol  @atom:B  0.0   0.45475664 -0.2077937 0.40045721
+    $atom:a12 $mol  @atom:L  0.0   0.72712495 -1.0397637 -0.087614951
+    $atom:a13 $mol  @atom:B  0.0   0.36971183 -0.85840501 -0.9933019
+    $atom:a14 $mol  @atom:L  0.0   0.74784336 -1.5700415 -1.5859217
+    $atom:a15 $mol  @atom:N  0.0   0.43423905 -1.2758917 -2.4853429
+    $atom:a16 $mol  @atom:N  0.0   0.70583191 -0.30726921 -2.4987711
+    $atom:a17 $mol  @atom:N  0.0   -0.091688915 0.23323014 -2.2051358
+    $atom:a18 $mol  @atom:B  0.0   -0.34243283 -0.035822049 -1.2644719
+    $atom:a19 $mol  @atom:B  0.0   0.41961247 0.18475451 -0.65971014
+    $atom:a20 $mol  @atom:L  0.0   0.51968465 1.1546791 -0.77877053
+    $atom:a21 $mol  @atom:L  0.0   -0.40827985 1.2765273 -0.52550748
+    $atom:a22 $mol  @atom:B  0.0   -0.368141 0.58090904 0.19152224
+    $atom:a23 $mol  @atom:B  0.0   0.40327249 0.86101769 0.7336255
+    $atom:a24 $mol  @atom:L  0.0   0.22707289 1.8326235 0.89673346
+    $atom:a25 $mol  @atom:L  0.0   -0.66500182 1.7285809 1.2783166
+    $atom:a26 $mol  @atom:B  0.0   -0.39205603 1.0475436 1.9328097
+    $atom:a27 $mol  @atom:L  0.0   0.25339027 1.5246265 2.5388463
+  }
+
+  # bond-ID   bond-Type      atom-ID  atom-ID
+
+  write('Data Bonds') {
+    $bond:b1 @bond:backbone  $atom:a1 $atom:a2
+    $bond:b2 @bond:backbone  $atom:a2 $atom:a3
+    $bond:b3 @bond:backbone  $atom:a3 $atom:a4
+    $bond:b4 @bond:backbone  $atom:a4 $atom:a5
+    $bond:b5 @bond:backbone  $atom:a5 $atom:a6
+    $bond:b6 @bond:backbone  $atom:a6 $atom:a7
+    $bond:b7 @bond:backbone  $atom:a7 $atom:a8
+    $bond:b8 @bond:backbone  $atom:a8 $atom:a9
+    $bond:b9 @bond:backbone  $atom:a9 $atom:a10
+    $bond:b10 @bond:backbone  $atom:a10 $atom:a11
+    $bond:b11 @bond:backbone  $atom:a11 $atom:a12
+    $bond:b12 @bond:backbone  $atom:a12 $atom:a13
+    $bond:b13 @bond:backbone  $atom:a13 $atom:a14
+    $bond:b14 @bond:backbone  $atom:a14 $atom:a15
+    $bond:b15 @bond:backbone  $atom:a15 $atom:a16
+    $bond:b16 @bond:backbone  $atom:a16 $atom:a17
+    $bond:b17 @bond:backbone  $atom:a17 $atom:a18
+    $bond:b18 @bond:backbone  $atom:a18 $atom:a19
+    $bond:b19 @bond:backbone  $atom:a19 $atom:a20
+    $bond:b20 @bond:backbone  $atom:a20 $atom:a21
+    $bond:b21 @bond:backbone  $atom:a21 $atom:a22
+    $bond:b22 @bond:backbone  $atom:a22 $atom:a23
+    $bond:b23 @bond:backbone  $atom:a23 $atom:a24
+    $bond:b24 @bond:backbone  $atom:a24 $atom:a25
+    $bond:b25 @bond:backbone  $atom:a25 $atom:a26
+    $bond:b26 @bond:backbone  $atom:a26 $atom:a27
+  }
+
+  # (3-body) Angles are specified below
+
+  # (4-body) Dihedrals must be defined explicitly for every quartet of atoms.
+  #          (These interactions are not determined by atom type.)
+
+  # dihedral-ID   dihedral-Type    atom-ID  atom-ID  atom-ID  atom-ID
+
+  write('Data Dihedrals') {
+
+    $dihedral:d1  @dihedral:beta  $atom:a1 $atom:a2 $atom:a3 $atom:a4
+    $dihedral:d2  @dihedral:beta  $atom:a2 $atom:a3 $atom:a4 $atom:a5
+    $dihedral:d3  @dihedral:beta  $atom:a3 $atom:a4 $atom:a5 $atom:a6
+    $dihedral:d4  @dihedral:beta  $atom:a4 $atom:a5 $atom:a6 $atom:a7
+
+    #    Dihedral angle forces in the turn regions were switched off
+    #    (in this model) so just I comment them out (and \ the variable names).
+    # \$dihedral:d5  \@dihedral:turn  $atom:a5 $atom:a6 $atom:a7 $atom:a8
+    # \$dihedral:d6  \@dihedral:turn  $atom:a6 $atom:a7 $atom:a8 $atom:a9
+    # \$dihedral:d7  \@dihedral:turn  $atom:a7 $atom:a8 $atom:a9 $atom:a10
+
+    $dihedral:d8  @dihedral:beta  $atom:a8 $atom:a9 $atom:a10 $atom:a11
+    $dihedral:d9  @dihedral:beta  $atom:a9 $atom:a10 $atom:a11 $atom:a12
+    $dihedral:d10  @dihedral:beta  $atom:a10 $atom:a11 $atom:a12 $atom:a13
+    $dihedral:d11  @dihedral:beta  $atom:a11 $atom:a12 $atom:a13 $atom:a14
+    $dihedral:d12  @dihedral:beta  $atom:a12 $atom:a13 $atom:a14 $atom:a15
+
+    #    Dihedral angle forces in the turn regions were switched off
+    #    (in this model) so just I comment them out (and \ the variable names).
+    # \$dihedral:d13  \@dihedral:turn  $atom:a13 $atom:a14 $atom:a15 $atom:a16
+    # \$dihedral:d14  \@dihedral:turn  $atom:a14 $atom:a15 $atom:a16 $atom:a17
+
+    $dihedral:d15  @dihedral:alpha  $atom:a15 $atom:a16 $atom:a17 $atom:a18
+    $dihedral:d16  @dihedral:alpha  $atom:a16 $atom:a17 $atom:a18 $atom:a19
+    $dihedral:d17  @dihedral:alpha  $atom:a17 $atom:a18 $atom:a19 $atom:a20
+    $dihedral:d18  @dihedral:alpha  $atom:a18 $atom:a19 $atom:a20 $atom:a21
+    $dihedral:d19  @dihedral:alpha  $atom:a19 $atom:a20 $atom:a21 $atom:a22
+    $dihedral:d20  @dihedral:alpha  $atom:a20 $atom:a21 $atom:a22 $atom:a23
+    $dihedral:d21  @dihedral:alpha  $atom:a21 $atom:a22 $atom:a23 $atom:a24
+    $dihedral:d22  @dihedral:alpha  $atom:a22 $atom:a23 $atom:a24 $atom:a25
+    $dihedral:d23  @dihedral:alpha  $atom:a23 $atom:a24 $atom:a25 $atom:a26
+    $dihedral:d24  @dihedral:alpha  $atom:a24 $atom:a25 $atom:a26 $atom:a27
+  }
+
+  # All consecutively bonded triplets of atoms same 3-body bond-angle 
+  # interaction parameters.  Of coarse, we could specify them all explicitly
+  # (as we did for the dihedrals above), but I wanted to show how to specify
+  # angles by atom type instead.  (You can do this for dihedrals & impropers
+  # also.)
+
+  #     angle-Type     atom-Type  atom-Type  atom-Type   bond-Type bond-Type
+
+  write_once('Data Angles By Type') {
+    @angle:backbone @atom:* @atom:* @atom:*  @bond:* @bond:*
+  }
+
+  # (The "*" is a wildcard character.  I use "*" to denote any atom-type or
+  #  bond-type which is defined within the current namespace: 1beadFrustrated)
+
+
+  # 2-body (non-bonded) interactions:
+  #
+  #   Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6)
+  #
+  #              i       j           pairstylename             eps      sig K L
+  #
+  write_once("In Settings") {
+    pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0          1.0 1 -1
+    pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0
+    pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0
+    pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1
+    pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25         1.0 1 0
+    pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0
+  }
+
+
+  # 2-body (bonded) interactions:
+  #
+  #   Ubond(r) = (k/2)*(r-0)^2
+  #
+  #   The corresponding command is:
+  #
+  #                  bond-Type   bondstylename     k    r0
+
+  write_once("In Settings") {
+    bond_coeff     @bond:backbone   harmonic    100.0  1.0
+  }
+
+  # 3-body interactions in this example are listed by atomType and bondType
+  # The atomIDs involved are determined automatically.  The forumula used is:
+  #
+  # Uangle(theta) = (k/2)*(theta-theta0)^2   
+  #     (k in kcal/mol/rad^2, theta0 in degrees)
+  #
+  #                 angle-Type   anglestylename    k         theta0
+
+  write_once("In Settings") {
+    angle_coeff    @angle:backbone  harmonic   13.3333333333  105.0
+  }
+
+
+  # We use tabular dihedral potentials to implement the dihedral forces.
+  # (Actually there is a way to use Fourier series, using multiple charmm 
+  #  style dihedral interactions, but it's slower and messier.)
+
+  write_once("In Settings") {
+    #                              style           file                 keyword
+    dihedral_coeff @dihedral:alpha table  table_dihedral_frustrated.dat FRUSTRATED_ALPHA
+    dihedral_coeff @dihedral:beta  table  table_dihedral_frustrated.dat FRUSTRATED_BETA
+    # No need to specify dihedral interactions in the turn regions. (none exist)
+  }
+
+  write_once("In Settings") {
+    # Optional: define the atoms in the "proteins" group
+    group proteins type @atom:B
+    group proteins type @atom:L
+    group proteins type @atom:N
+  }
+
+  # LAMMPS has many available force field styles (and atom styles). 
+  # Here, we pick the ones which work well for this molecular model:
+
+  write_once("In Init") {
+    # --- Default options for the "1BeadFrustrated" protein model ---
+    # ---            (These can be overridden later.)             ---
+    units           lj
+    atom_style      full
+    bond_style      hybrid harmonic
+    angle_style     hybrid harmonic
+    dihedral_style  hybrid table spline 360
+    pair_style      hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0
+    pair_modify     mix arithmetic
+    special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
+  }
+
+} # 1beadFrustrated
+
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/1beadFrustrated_variants.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/1beadFrustrated_variants.lt
new file mode 100644
index 0000000000..54e2de4376
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/1beadFrustrated_variants.lt
@@ -0,0 +1,85 @@
+import "1beadFrustrated.lt"
+
+
+# Alternate starting conformation (same molecule):
+
+
+1beadMisfolded inherits 1beadFrustrated {
+
+  # This molecule "inherits" all of its features from "1beadFrustrated".
+  # Here we override the atomic positions with new coordinates:
+
+  #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
+
+  write("Data Atoms") {
+    $atom:a1   $mol   @atom:L    0.0   -0.69801399 -0.22114168 -1.9464876
+    $atom:a2   $mol   @atom:B    0.0   -0.40921658 -0.027063664 -1.0033251
+    $atom:a3   $mol   @atom:L    0.0   0.10259348 0.80836418 -1.0737085
+    $atom:a4   $mol   @atom:B    0.0   0.25857916 1.0054984 -0.11621451
+    $atom:a5   $mol   @atom:L    0.0   0.8258629 1.8325549 -0.18529135
+    $atom:a6   $mol   @atom:B    0.0   0.91366257 2.1950317 0.74175977
+    $atom:a7   $mol   @atom:N    0.0   1.4399539 1.554238 1.2994409
+    $atom:a8   $mol   @atom:N    0.0   0.73372573 1.0161012 1.7397275
+    $atom:a9   $mol   @atom:B    0.0   0.26608782 0.65302497 0.94353938
+    $atom:a10  $mol   @atom:L    0.0   0.97442305 0.13574211 0.50586398
+    $atom:a11  $mol   @atom:B    0.0   0.35889617 -0.18247555 -0.1764186
+    $atom:a12  $mol   @atom:L    0.0   0.87151735 -0.77260824 -0.75240916
+    $atom:a13  $mol   @atom:B    0.0   0.047726486 -1.0530682 -1.1902704
+    $atom:a14  $mol   @atom:L    0.0   0.34530697 -1.7476773 -1.8393331
+    $atom:a15  $mol   @atom:N    0.0   0.65865186 -2.45948 -1.2167056
+    $atom:a16  $mol   @atom:N    0.0   -0.16534524 -2.6219442 -0.67112167
+    $atom:a17  $mol   @atom:N    0.0   -0.010590421 -2.2445242 0.24748633
+    $atom:a18  $mol   @atom:B    0.0   0.18135771 -1.2564919 0.1767523
+    $atom:a19  $mol   @atom:B    0.0   -0.57472665 -0.82852797 -0.27027791
+    $atom:a20  $mol   @atom:L    0.0   -1.3967448 -1.0516787 0.24247346
+    $atom:a21  $mol   @atom:L    0.0   -1.003428 -0.85642681 1.1107555
+    $atom:a22  $mol   @atom:B    0.0   -0.25156735 -0.3182346 0.74262946
+    $atom:a23  $mol   @atom:B    0.0   -0.61751956 0.30115562 0.070426493
+    $atom:a24  $mol   @atom:L    0.0   -1.3347934 0.83310182 0.52625934
+    $atom:a25  $mol   @atom:L    0.0   -0.83315257 1.270904 1.2564086
+    $atom:a26  $mol   @atom:B    0.0   -0.10469759 1.6988523 0.72597181
+    $atom:a27  $mol   @atom:L    0.0   -0.57854905 2.3367737 0.11206868
+  }
+
+} # 1beadMisfolded
+
+
+1beadUnfolded inherits 1beadFrustrated {
+
+  # This molecule "inherits" all of its features from "1beadFrustrated"
+  # Here we override the atomic positions with new coordinates:
+
+  #  AtomID MoleculeID AtomType Charge   X        Y         Z
+
+  write('Data Atoms') {
+    $atom:a1   $mol   @atom:L    0.0    -2.4      1.7      -0.0
+    $atom:a2   $mol   @atom:B    0.0    -1.8      1.7       0.8
+    $atom:a3   $mol   @atom:L    0.0    -1.2      2.5       0.8
+    $atom:a4   $mol   @atom:B    0.0    -0.6      2.5      -0.0
+    $atom:a5   $mol   @atom:L    0.0     0.0      1.7      -0.0
+    $atom:a6   $mol   @atom:B    0.0     0.6      1.7       0.8
+    $atom:a7   $mol   @atom:N    0.0     1.2      2.5       0.8
+    $atom:a8   $mol   @atom:N    0.0     1.8      2.5      -0.0
+    $atom:a9   $mol   @atom:B    0.0     2.4      1.7      -0.0
+    $atom:a10  $mol   @atom:L    0.0     3.0      1.7      -0.8
+    $atom:a11  $mol   @atom:B    0.0     3.0      0.7      -0.8
+    $atom:a12  $mol   @atom:L    0.0     3.0      0.1      -0.0
+    $atom:a13  $mol   @atom:B    0.0     3.8     -0.5      -0.0
+    $atom:a14  $mol   @atom:L    0.0     3.8     -1.1      -0.8
+    $atom:a15  $mol   @atom:N    0.0     3.0     -1.7      -0.8
+    $atom:a16  $mol   @atom:N    0.0     3.0     -1.7       0.2
+    $atom:a17  $mol   @atom:N    0.0     2.4     -2.5       0.2
+    $atom:a18  $mol   @atom:B    0.0     1.8     -2.5      -0.6
+    $atom:a19  $mol   @atom:B    0.0     1.2     -1.7      -0.6
+    $atom:a20  $mol   @atom:L    0.0     0.6     -1.7       0.2
+    $atom:a21  $mol   @atom:L    0.0    -0.0     -2.5       0.2
+    $atom:a22  $mol   @atom:B    0.0    -0.6     -2.5      -0.6
+    $atom:a23  $mol   @atom:B    0.0    -1.2     -1.7      -0.6
+    $atom:a24  $mol   @atom:L    0.0    -1.8     -1.7       0.2
+    $atom:a25  $mol   @atom:L    0.0    -2.4     -2.5       0.2
+    $atom:a26  $mol   @atom:B    0.0    -3.0     -2.5      -0.6
+    $atom:a27  $mol   @atom:L    0.0    -3.6     -1.7      -0.6
+  }
+
+} # 1beadUnfolded
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/chaperonin.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/chaperonin.lt
new file mode 100644
index 0000000000..8266d2a898
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/chaperonin.lt
@@ -0,0 +1,41 @@
+# Here we define a trivial molecule containing only one particle.
+
+Chaperonin {
+
+  # atomID molID atomType charge   x  y  z
+
+  write("Data Atoms") {
+    $atom:C $mol @atom:C   0.0   0.0 0.0 0.0
+  }
+
+  write_once("Data Masses") {
+    @atom:C 100.0
+  }
+
+  write_once("In Settings") {
+    # If for some reason there are multiple chaperones present, 
+    # I assume that they interact repulsively (hence, L=0)
+    #            i       j                              epsilon sigma K L
+
+    pair_coeff @atom:C @atom:C lj/charmm/coul/charmm/inter 1.0   6.0  1 0
+
+    # Optional: define the atoms in the "chaperonins" group:
+    # (Defining a group for the chaperone makes it easy to immobilize it later.)
+
+    group chaperonins type @atom:C
+  }
+
+
+  # Specify which pair_styles, and atom styles work well with 
+  # this model.  (Again this can be overridden later.)
+
+  write_once("In Init") {
+    units       lj
+    atom_style  full
+    pair_style  hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 11.0 12.0
+  }
+
+} # Chaperonin
+
+# We have not specified how this particle interacts with other particles
+# besides itself.  Later on you must do this.
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/generate_tables/calc_chaperone_table.py b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/generate_tables/calc_chaperone_table.py
new file mode 100755
index 0000000000..9b86809cc3
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/generate_tables/calc_chaperone_table.py
@@ -0,0 +1,87 @@
+#!/usr/bin/env python
+
+# Calculate a table of pairwise energies and forces between atoms in the 
+# protein and a chaperone provided in the supplemental materials section of:
+# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
+# This is stored in a tabulated force field with a singularity at a distance R.
+#
+# To calculate the table for interaction between 
+# ...the chaperone and a hydrophobic bead (2004 PNAS paper), use this table:
+#   ./calc_chaperone_table.py 1.0 1.0 6.0 0.475 0.0 5.9 1181
+# ...the chaperone and a hydrophilic bead (2004 PNAS paper), use this table:
+#   ./calc_chaperone_table.py 1.0 1.0 6.0 0.0   0.0 5.9 1181
+# ...the chaperone and a hydrophobic bead (2006 JMB paper), use this table:
+#   ./calc_chaperone_table.py 1.0 1.0 3.0 0.60  3.1 8.0 981 True
+# ...the chaperone and a hydrophilic bead (2006 JMB paper), use this table:
+#   ./calc_chaperone_table.py 1.0 1.0 3.0 0.0   3.1 8.0 981 True
+
+from math import *
+import sys
+
+def U(r, eps, sigma, R, h):
+    #print('r='+str(r)+' eps='+str(eps)+' s='+str(sigma)+' R='+str(R)+' h='+str(h))
+    # Formula is undefined at r=0, but you can take the limit:
+    if r <= 0:
+        return 4.0*pi*R*R*4.0*eps*(pow((sigma/R), 12.0)
+                               - h*pow((sigma/R), 6.0))
+    xp = sigma/(r+R)
+    xm = sigma/(r-R)
+    term10 = pow(xm, 10.0) - pow(xp, 10.0)
+    term4  = pow(xm, 4.0)  - pow(xp, 4.0)
+    return 4.0*pi*eps*(R/r) * (0.2*term10 - 0.5*h*term4)
+
+def F(r, eps, sigma, R, h):
+    # Formula is undefined at r=0, but you can take the limit:
+    if r <= 0:
+        return 0.0
+    product_term_a = U(r, eps, sigma, R, h) / r
+    ixp = (r+R)/sigma
+    ixm = (r-R)/sigma
+    dix_dr = 1.0/sigma
+    term10 = (10.0/sigma)*(pow(ixm, -11.0) - pow(ixp, -11.0))
+    term4  =  (4.0/sigma)*(pow(ixm, -5.0)  - pow(ixp, -5.0))
+    product_term_b = 4.0*eps*pi*(R/r) * (0.2*term10 - 0.5*h*term4)
+    return product_term_a + product_term_b
+    
+
+class InputError(Exception):
+    """ A generic exception object containing a string for error reporting.
+
+    """
+    def __init__(self, err_msg):
+        self.err_msg = err_msg
+    def __str__(self):
+        return self.err_msg
+    def __repr__(self):
+        return str(self)
+
+if len(sys.argv) < 8:
+    sys.stderr.write("Error: expected 7 arguments:\n"
+                     "\n"
+                     "Usage: "+sys.argv[0]+" epsilon sigma R h rmin rmax N\n\n")
+    sys.exit(-1)
+
+epsilon = float(sys.argv[1])
+sigma   = float(sys.argv[2])
+R       = float(sys.argv[3])
+h       = float(sys.argv[4])
+rmin    = float(sys.argv[5])
+rmax    = float(sys.argv[6])
+N       = int(sys.argv[7])
+
+subtract_Urcut = False
+if len(sys.argv) == 9:
+    subtract_Urcut = True
+rcut    = rmax
+
+for i in range(0,N):
+    r = rmin + i*(rmax-rmin)/(N-1)
+    U_r = U(r, epsilon, sigma, R, h) 
+    F_r = F(r, epsilon, sigma, R, h)
+    if subtract_Urcut:
+        U_r -= U(rcut, epsilon, sigma, R, h)
+        if (r >= rcut) or (i==N-1):
+            U_r = 0.0
+            F_r = 0.0
+    print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/generate_tables/calc_dihedral_table.py b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/generate_tables/calc_dihedral_table.py
new file mode 100755
index 0000000000..34c66418a8
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/generate_tables/calc_dihedral_table.py
@@ -0,0 +1,67 @@
+#!/usr/bin/env python
+
+# Calculate a table of dihedral angle interactions used in the alpha-helix
+# and beta-sheet regions of the frustrated protein model described in
+#  provided in figure 8 of the supplemental materials section of:
+# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
+# Note that the "A" and "B" parameters were incorrectly reported to be 
+# 5.4*epsilon and 6.0*epsilon.  The values used were 5.6 and 6.0 epsilon.
+# The phiA and phiB values were 57.29577951308232 degrees (1 rad) 
+# and 180 degrees, respectively.  Both expA and expB were 6.0.
+#
+# To generate the table used for the alpha-helix (1 degree resolution) use this:
+#  ./calc_dihedral_table.py 6.0 57.29577951308232 6  5.6 180 6  0.0 359  360
+# To generate the table used for the beta-sheets (1 degree resolution) use this:
+#  ./calc_dihedral_table.py 5.6 57.29577951308232 6  6.0 180 6  0.0 359  360
+#
+# (If you're curious as to why I set the location of the minima at phi_alpha
+#  to 1.0 radians (57.2957795 degrees), there was no particularly good reason.
+#  I think the correct value turns out to be something closer to 50 degrees.)
+
+
+from math import *
+import sys
+
+
+# The previous version included the repulsive core term
+def U(phi, A, phiA, expA, B, phiB, expB, use_radians=False):
+    conv_units = pi/180.0
+    if use_radians:
+        conv_units = 1.0
+    termA = pow(cos(0.5*(phi-phiA)*conv_units), expA)
+    termB = pow(cos(0.5*(phi-phiB)*conv_units), expB)
+    return -A*termA - B*termB
+
+# The previous version included the repulsive core term
+def F(phi, A, phiA, expA, B, phiB, expB, use_radians=False):
+    conv_units = pi/180.0
+    if use_radians:
+        conv_units = 1.0
+    termA = (0.5*sin(0.5*(phi-phiA)*conv_units) * 
+             expA * pow(cos(0.5*(phi-phiA)*conv_units), expA-1.0))
+    termB = (0.5*sin(0.5*(phi-phiB)*conv_units) * 
+             expB * pow(cos(0.5*(phi-phiB)*conv_units), expB-1.0))
+    return -conv_units*(A*termA + B*termB)
+
+if len(sys.argv) != 10:
+    sys.stderr.write("Error: expected 9 arguments:\n"
+                     "\n"
+                     "Usage: "+sys.argv[0]+" A phiA expA B phiB expB phiMin phiMax N\n\n")
+    sys.exit(-1)
+
+A       = float(sys.argv[1])
+phiA    = float(sys.argv[2])
+expA    = float(sys.argv[3])
+B       = float(sys.argv[4])
+phiB    = float(sys.argv[5])
+expB    = float(sys.argv[6])
+phi_min = float(sys.argv[7])
+phi_max = float(sys.argv[8])
+N       =   int(sys.argv[9])
+
+for i in range(0,N):
+    phi = phi_min + i*(phi_max - phi_min)/(N-1)
+    U_phi = U(phi, A, phiA, expA, B, phiB, expB, use_radians=False)
+    F_phi = F(phi, A, phiA, expA, B, phiB, expB, use_radians=False)
+    print(str(i+1)+' '+str(phi)+' '+str(U_phi)+' '+str(F_phi))
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/system.lt
new file mode 100644
index 0000000000..d70ea9b1f2
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/system.lt
@@ -0,0 +1,45 @@
+write_once("Data Boundary") {
+  0.0  20.0  xlo xhi
+  0.0  20.0  ylo yhi
+  0.0  20.0  zlo zhi
+}
+
+
+import "1beadFrustrated_variants.lt"
+import "chaperonin.lt"
+
+
+protein    = new 1beadMisfolded # (frustrated protein, misfolded conformation)
+chaperinin = new Chaperonin     # (hollow chaperonin cavity. usually immobile)
+
+
+
+# ---- Now define interactions between the atoms in the protein ----
+# ---- (named "B", "L", "N") and the atom which represents the  ----
+# ---- chaperone ("C").  These interactions are tabulated.      ----
+
+write_once("In Settings") {
+  pair_coeff @atom:Chaperonin/C @atom:1beadFrustrated/B  table  table_chaperonin_h=0.475.dat CH_H0.475
+  pair_coeff @atom:Chaperonin/C @atom:1beadFrustrated/L  table  table_chaperonin_h=0.dat CH_H0
+  pair_coeff @atom:Chaperonin/C @atom:1beadFrustrated/N  table  table_chaperonin_h=0.dat CH_H0
+}
+
+# Note: If you want to use a "hydrophilic" chaperone (with h=0, not h=0.475)
+#       then replace "table_chaperonin_h=0_475.dat CH_H0.475"
+#       with "table_chaperonin_h=0.dat CH_H0"
+
+# LAMMPS has many available force field styles (and atom styles).  Here we
+# select the ones which work well for the full combine system.  (This should 
+# override any settings made in "1beadFrustrated.lt" or "chaperonin.lt")
+
+
+write_once("In Init") {
+  units           lj
+  atom_style      full
+  bond_style      hybrid harmonic
+  angle_style     hybrid harmonic
+  dihedral_style  hybrid table spline 360
+  pair_style      hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 table spline 1181
+  pair_modify     mix arithmetic
+  special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
+}
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.475.dat b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.475.dat
new file mode 100644
index 0000000000..675d228a90
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.475.dat
@@ -0,0 +1,1188 @@
+# Interaction between a chaperonin wall and hydrophobic ("B") beads (h=0.475).
+# LAMMPS would crash unless I set the minimum radius to a positive value (not 0)
+
+CH_H0.475
+N 1181 R 0.00000000001 5.9
+
+1 0.00000000001 -0.018422088583 0.0
+2 0.005 -0.0184221525389 2.55824082873e-05
+3 0.01 -0.0184223444081 5.11654127471e-05
+4 0.015 -0.018422664195 7.67496107175e-05
+5 0.02 -0.0184231119071 0.000102335598797
+6 0.025 -0.018423687555 0.000127923973785
+7 0.03 -0.0184243911519 0.000153515332637
+8 0.035 -0.0184252227143 0.000179110272379
+9 0.04 -0.0184261822615 0.000204709390236
+10 0.045 -0.0184272698161 0.000230313283607
+11 0.05 -0.0184284854033 0.000255922550119
+12 0.055 -0.0184298290516 0.000281537787625
+13 0.06 -0.0184313007922 0.000307159594253
+14 0.065 -0.0184329006595 0.000332788568419
+15 0.07 -0.0184346286908 0.000358425308862
+16 0.075 -0.0184364849265 0.000384070414671
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+22 0.105 -0.0184503172686 0.00053815032126
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+1017 5.08 1.91332179119 -52.5079633448
+1018 5.085 2.18547145457 -56.3967572736
+1019 5.09 2.47775450717 -60.5646890155
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+1027 5.13 5.73986725775 -106.87451665
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+1036 5.175 12.4805257976 -203.189153881
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+1041 5.2 18.6005425349 -291.982400745
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+1100 5.495 2493.85019506 -49524.6497873
+1101 5.5 2755.46254268 -55233.3736945
+1102 5.505 3047.39073711 -61666.616398
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+1111 5.55 7900.76761787 -175198.156456
+1112 5.555 8832.49892104 -198001.497004
+1113 5.56 9886.23853195 -224080.892415
+1114 5.565 11079.6234321 -253952.586497
+1115 5.57 12433.0873442 -288221.54474
+1116 5.575 13970.3444496 -327598.000683
+1117 5.58 15718.9639006 -372917.336362
+1118 5.585 17711.0535455 -425164.019948
+1119 5.59 19984.0753011 -485500.491894
+1120 5.595 22581.8195717 -555302.100981
+1121 5.6 25555.5722525 -636199.454754
+1122 5.605 28965.5154724 -730129.879058
+1123 5.61 32882.4127048 -839400.097247
+1124 5.615 37389.6406876 -966762.764619
+1125 5.62 42585.6453685 -1115510.15847
+1126 5.625 48586.9176207 -1289589.16849
+1127 5.63 55531.6077773 -1493742.80799
+1128 5.635 63583.9274287 -1733684.84106
+1129 5.64 72939.5241308 -2016315.88337
+1130 5.645 83832.0618829 -2349991.60166
+1131 5.65 96541.300368 -2744856.56324
+1132 5.655 111403.042767 -3213261.07776
+1133 5.66 128821.420452 -3770283.30061
+1134 5.665 149284.109551 -4434385.29693
+1135 5.67 173381.238005 -5228240.185
+1136 5.675 201828.953692 -6179778.54971
+1137 5.68 235498.900026 -7323516.93224
+1138 5.685 275455.2056 -8702250.57742
+1139 5.69 323001.06674 -10369218.4143
+1140 5.695 379737.623748 -12390882.7371
+1141 5.7 447638.654038 -14850512.384
+1142 5.705 529145.697826 -17852820.7393
+1143 5.71 627289.689791 -21529994.6762
+1144 5.715 745847.124656 -26049566.1236
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+1146 5.725 1064303.6889 -38527980.3963
+1147 5.73 1277612.0471 -47109063.5591
+1148 5.735 1538935.10642 -57819017.4811
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+1151 5.75 2749142.49547 -109506722.176
+1152 5.755 3361811.73098 -136653799.897
+1153 5.76 4128170.65016 -171313840.077
+1154 5.765 5091272.07333 -215792744.495
+1155 5.77 6307548.29223 -273176998.31
+1156 5.775 7851398.52158 -347623759.363
+1157 5.78 9821503.74726 -444768835.455
+1158 5.785 12349580.5127 -572304762.479
+1159 5.79 15612604.744 -740806327.342
+1160 5.795 19850012.3018 -964919124.004
+1161 5.8 25388097.1921 -1265085490.72
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+1163 5.81 42330627.3386 -2220716617.13
+1164 5.815 55220893.742 -2975502155.22
+1165 5.82 72564721.5485 -4019002953.22
+1166 5.825 96094798.4335 -5474746758.15
+1167 5.83 128298297.388 -7525081897.32
+1168 5.835 172782757.396 -10442221387.6
+1169 5.84 234838762.891 -14637386017.7
+1170 5.845 322316442.616 -20739670704.4
+1171 5.85 447009526.718 -29724465089.5
+1172 5.855 626872755.056 -43125823862.6
+1173 5.86 889629660.718 -63393502739.0
+1174 5.865 1278740106.83 -94503868935.1
+1175 5.87 1863446791.23 -1.43025101229e+11
+1176 5.875 2756012237.96 -2.20012469835e+11
+1177 5.88 4141901662.1 -3.44454801129e+11
+1178 5.885 6333810219.82 -5.49690750348e+11
+1179 5.89 9870702215.02 -8.95661856872e+11
+1180 5.895 15704120493.1 -1.49296797827e+12
+1181 5.9 25558689542.6 -2.55153879404e+12
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.dat b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.dat
new file mode 100644
index 0000000000..2ad6d7b691
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.dat
@@ -0,0 +1,1187 @@
+# Interaction between a chaperonin wall and hydrophilic beads (type L or N, h=0)
+
+CH_H0
+N 1181 R 0.00000000001 5.9
+
+1 0.00000000001 8.31299178857e-07 0.0
+2 0.005 8.31311879342e-07 -5.08022586688e-09
+3 0.01 8.31349981758e-07 -1.01608369733e-08
+4 0.015 8.31413488996e-07 -1.52422186449e-08
+5 0.02 8.31502405871e-07 -2.03247562721e-08
+6 0.025 8.31616739127e-07 -2.54088353865e-08
+7 0.03 8.31756497437e-07 -3.04948417048e-08
+8 0.035 8.319216914e-07 -3.55831611709e-08
+9 0.04 8.32112333547e-07 -4.06741800058e-08
+10 0.045 8.32328438343e-07 -4.57682847516e-08
+11 0.05 8.32570022183e-07 -5.08658623183e-08
+12 0.055 8.328371034e-07 -5.59673000292e-08
+13 0.06 8.33129702263e-07 -6.10729856679e-08
+14 0.065 8.33447840983e-07 -6.61833075238e-08
+15 0.07 8.33791543713e-07 -7.12986544391e-08
+16 0.075 8.34160836552e-07 -7.64194158551e-08
+17 0.08 8.34555747546e-07 -8.15459818584e-08
+18 0.085 8.34976306696e-07 -8.66787432278e-08
+19 0.09 8.35422545957e-07 -9.18180914814e-08
+20 0.095 8.35894499243e-07 -9.69644189231e-08
+21 0.1 8.36392202433e-07 -1.0211811869e-07
+22 0.105 8.36915693374e-07 -1.07279584798e-07
+23 0.11 8.37465011883e-07 -1.12449212192e-07
+24 0.115 8.38040199757e-07 -1.17627396792e-07
+25 0.12 8.38641300774e-07 -1.22814535539e-07
+26 0.125 8.392683607e-07 -1.28011026445e-07
+27 0.13 8.39921427291e-07 -1.33217268641e-07
+28 0.135 8.40600550305e-07 -1.38433662423e-07
+29 0.14 8.41305781504e-07 -1.43660609303e-07
+30 0.145 8.42037174658e-07 -1.48898512057e-07
+31 0.15 8.42794785557e-07 -1.54147774771e-07
+32 0.155 8.43578672015e-07 -1.59408802894e-07
+33 0.16 8.44388893873e-07 -1.64682003285e-07
+34 0.165 8.45225513015e-07 -1.69967784262e-07
+35 0.17 8.46088593367e-07 -1.75266555654e-07
+36 0.175 8.46978200908e-07 -1.80578728847e-07
+37 0.18 8.4789440368e-07 -1.85904716839e-07
+38 0.185 8.48837271792e-07 -1.91244934288e-07
+39 0.19 8.49806877432e-07 -1.96599797561e-07
+40 0.195 8.50803294874e-07 -2.01969724788e-07
+41 0.2 8.51826600486e-07 -2.07355135913e-07
+42 0.205 8.52876872743e-07 -2.12756452745e-07
+43 0.21 8.5395419223e-07 -2.18174099007e-07
+44 0.215 8.55058641658e-07 -2.23608500394e-07
+45 0.22 8.56190305871e-07 -2.29060084623e-07
+46 0.225 8.57349271858e-07 -2.34529281482e-07
+47 0.23 8.5853562876e-07 -2.40016522891e-07
+48 0.235 8.59749467885e-07 -2.4552224295e-07
+49 0.24 8.60990882715e-07 -2.51046877993e-07
+50 0.245 8.62259968921e-07 -2.56590866647e-07
+51 0.25 8.63556824372e-07 -2.62154649881e-07
+52 0.255 8.64881549149e-07 -2.67738671065e-07
+53 0.26 8.66234245555e-07 -2.73343376025e-07
+54 0.265 8.67615018129e-07 -2.78969213098e-07
+55 0.27 8.69023973658e-07 -2.84616633187e-07
+56 0.275 8.70461221189e-07 -2.90286089823e-07
+57 0.28 8.71926872044e-07 -2.95978039217e-07
+58 0.285 8.73421039834e-07 -3.0169294032e-07
+59 0.29 8.74943840469e-07 -3.07431254881e-07
+60 0.295 8.76495392179e-07 -3.13193447505e-07
+61 0.3 8.7807581552e-07 -3.18979985713e-07
+62 0.305 8.79685233396e-07 -3.24791340003e-07
+63 0.31 8.8132377107e-07 -3.30627983906e-07
+64 0.315 8.82991556179e-07 -3.36490394052e-07
+65 0.32 8.84688718753e-07 -3.42379050225e-07
+66 0.325 8.86415391229e-07 -3.48294435432e-07
+67 0.33 8.88171708466e-07 -3.54237035959e-07
+68 0.335 8.89957807764e-07 -3.60207341438e-07
+69 0.34 8.91773828877e-07 -3.66205844906e-07
+70 0.345 8.93619914037e-07 -3.72233042875e-07
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+72 0.355 8.97402857887e-07 -3.84375526106e-07
+73 0.36 8.99340013567e-07 -3.90491822333e-07
+74 0.365 9.01307827305e-07 -3.96638835124e-07
+75 0.37 9.0330645397e-07 -4.02817079329e-07
+76 0.375 9.05336051015e-07 -4.09027073668e-07
+77 0.38 9.07396778494e-07 -4.152693408e-07
+78 0.385 9.09488799088e-07 -4.21544407387e-07
+79 0.39 9.11612278118e-07 -4.2785280417e-07
+80 0.395 9.13767383571e-07 -4.34195066035e-07
+81 0.4 9.15954286119e-07 -4.40571732086e-07
+82 0.405 9.18173159138e-07 -4.46983345718e-07
+83 0.41 9.20424178735e-07 -4.53430454687e-07
+84 0.415 9.22707523764e-07 -4.59913611186e-07
+85 0.42 9.25023375853e-07 -4.66433371919e-07
+86 0.425 9.27371919425e-07 -4.72990298174e-07
+87 0.43 9.29753341721e-07 -4.795849559e-07
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+89 0.44 9.34615585674e-07 -4.9288975333e-07
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+91 0.45 9.39611662902e-07 -5.0635238796e-07
+92 0.455 9.4216038772e-07 -5.13144360835e-07
+93 0.46 9.44743175226e-07 -5.19977563112e-07
+94 0.465 9.47360233068e-07 -5.26852595561e-07
+95 0.47 9.50011771908e-07 -5.33770064252e-07
+96 0.475 9.52698005456e-07 -5.40730580635e-07
+97 0.48 9.55419150489e-07 -5.47734761627e-07
+98 0.485 9.58175426884e-07 -5.54783229699e-07
+99 0.49 9.60967057644e-07 -5.61876612959e-07
+100 0.495 9.63794268928e-07 -5.69015545241e-07
+101 0.5 9.66657290077e-07 -5.76200666196e-07
+102 0.505 9.69556353647e-07 -5.83432621378e-07
+103 0.51 9.72491695434e-07 -5.90712062337e-07
+104 0.515 9.75463554509e-07 -5.9803964671e-07
+105 0.52 9.78472173246e-07 -6.05416038315e-07
+106 0.525 9.81517797354e-07 -6.12841907243e-07
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+111 0.55 9.97309835716e-07 -6.50737316177e-07
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+115 0.57 1.01063589016e-06 -6.82015002204e-07
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+120 0.595 1.02818791224e-06 -7.22390211075e-07
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+123 0.61 1.0392101473e-06 -7.47333425021e-07
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+125 0.62 1.04676797537e-06 -7.64274544386e-07
+126 0.625 1.0506107378e-06 -7.72841223537e-07
+127 0.63 1.05449649623e-06 -7.81473080451e-07
+128 0.635 1.05842557863e-06 -7.90170949513e-07
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+130 0.645 1.06641504821e-06 -8.07768105686e-07
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+132 0.655 1.074581855e-06 -8.25639545171e-07
+133 0.66 1.07873262514e-06 -8.34680302772e-07
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+135 0.67 1.08717066799e-06 -8.52976339042e-07
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+139 0.69 1.10460295501e-06 -8.90451999898e-07
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+141 0.7 1.11360318878e-06 -9.09646557926e-07
+142 0.705 1.1181756756e-06 -9.19361366479e-07
+143 0.71 1.1227969352e-06 -9.29155831544e-07
+144 0.715 1.12746736833e-06 -9.39030944294e-07
+145 0.72 1.13218738073e-06 -9.48987706931e-07
+146 0.725 1.13695738317e-06 -9.59027132844e-07
+147 0.73 1.14177779154e-06 -9.6915024677e-07
+148 0.735 1.14664902685e-06 -9.79358084952e-07
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+150 0.745 1.15654568852e-06 -1.00003213758e-06
+151 0.75 1.16157198322e-06 -1.01050048352e-06
+152 0.755 1.16665084166e-06 -1.02105781707e-06
+153 0.76 1.17178271153e-06 -1.0317052345e-06
+154 0.765 1.176968046e-06 -1.0424438446e-06
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+156 0.775 1.18750094943e-06 -1.0641991417e-06
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+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_dihedral_frustrated.dat b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_dihedral_frustrated.dat
new file mode 100644
index 0000000000..d660fee308
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_dihedral_frustrated.dat
@@ -0,0 +1,735 @@
+# Table of the potential and its negative derivative for frustrated alpha helix
+# (Note: Derivatives are in units of energy/radians, not energy/degrees.)
+# ./calc_dihedral_table.py 6.0 57.29577951308232 6  5.6 180 6  0.0 359  360
+
+FRUSTRATED_ALPHA
+N 360 DEGREES
+
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+2 1.0 -2.81950869101 0.0789852583442
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+
+# Table of the potential and its negative derivative for frustrated beta sheet
+# (Note: Derivatives are in units of energy/radians, not energy/degrees.)
+#  ./calc_dihedral_table.py 5.6 57.29577951308232 6  6.0 180 6  0.0 359  360
+
+FRUSTRATED_BETA
+N 360 DEGREES
+
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+302 301.0 -0.206505671662 0.00227768903543
+303 302.0 -0.209399423126 0.0035098375675
+304 303.0 -0.213525513386 0.00474248539479
+305 304.0 -0.218884795423 0.00597633710062
+306 305.0 -0.225478817581 0.00721207797616
+307 306.0 -0.233309801737 0.00845036895769
+308 307.0 -0.242380616448 0.00969184165314
+309 308.0 -0.252694745185 0.0109370934746
+310 309.0 -0.264256249747 0.0121866828936
+311 310.0 -0.277069729013 0.0134411248358
+312 311.0 -0.291140273151 0.0147008862297
+313 312.0 -0.306473413467 0.0159663817261
+314 313.0 -0.323075068066 0.0172379696031
+315 314.0 -0.340951483513 0.018515947869
+316 315.0 -0.360109172702 0.0198005505798
+317 316.0 -0.380554849155 0.0210919443819
+318 317.0 -0.402295357987 0.0223902252933
+319 318.0 -0.425337603767 0.0236954157356
+320 319.0 -0.449688475549 0.0250074618263
+321 320.0 -0.475354769327 0.0263262309427
+322 321.0 -0.50234310819 0.0276515095659
+323 322.0 -0.530659860472 0.0289830014145
+324 323.0 -0.560311056174 0.0303203258736
+325 324.0 -0.59130230198 0.0316630167284
+326 325.0 -0.623638695141 0.0330105212056
+327 326.0 -0.657324736579 0.0343621993296
+328 327.0 -0.692364243488 0.0357173235955
+329 328.0 -0.728760261774 0.0370750789637
+330 329.0 -0.766514978659 0.0384345631765
+331 330.0 -0.805629635748 0.0397947873984
+332 331.0 -0.846104442913 0.04115467718
+333 332.0 -0.887938493289 0.042513073745
+334 333.0 -0.93112967973 0.0438687355968
+335 334.0 -0.975674613021 0.0452203404434
+336 335.0 -1.02156854218 0.0465664874361
+337 336.0 -1.06880527714 0.0479056997168
+338 337.0 -1.11737711415 0.0492364272675
+339 338.0 -1.16727476416 0.0505570500574
+340 339.0 -1.2184872845 0.051865881477
+341 340.0 -1.27100201415 0.0531611720525
+342 341.0 -1.32480451282 0.0544411134304
+343 342.0 -1.37987850417 0.055703842622
+344 343.0 -1.43620582346 0.0569474464963
+345 344.0 -1.49376636966 0.0581699665097
+346 345.0 -1.55253806258 0.05936940366
+347 346.0 -1.61249680493 0.0605437236497
+348 347.0 -1.67361644969 0.0616908622471
+349 348.0 -1.73586877296 0.0628087308273
+350 349.0 -1.79922345238 0.0638952220804
+351 350.0 -1.86364805137 0.0649482158688
+352 351.0 -1.92910800931 0.0659655852184
+353 352.0 -1.9955666377 0.066945202426
+354 353.0 -2.06298512258 0.0678849452658
+355 354.0 -2.13132253309 0.0687827032771
+356 355.0 -2.20053583647 0.0696363841147
+357 356.0 -2.27057991931 0.0704439199439
+358 357.0 -2.3414076153 0.0712032738621
+359 358.0 -2.41296973939 0.0719124463259
+360 359.0 -2.48521512832 0.072569481568
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/run.in.min b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/run.in.min
new file mode 100644
index 0000000000..88ff31635b
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/run.in.min
@@ -0,0 +1,25 @@
+# -- Init section --
+
+include system.in.init
+
+# -- Atom definition section --
+
+read_data system.data
+
+# -- Settings Section --
+
+include system.in.settings
+
+# Optional: Make sure the pairwise energies look reasonable:
+pair_write 1 4 1001 r 0.00000000001 5.05 test_chap-B.dat C-B 0 0
+pair_write 2 4 1001 r 0.00000000001 5.05 test_chap-L.dat C-L 0 0
+pair_write 3 4 1001 r 0.00000000001 5.05 test_chap-N.dat C-N 0 0
+
+
+# -- Run section --
+
+dump            1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
+
+minimize 1.0e-5 1.0e-7 500 2000
+
+write_data  system_after_min.data
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/run.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/run.in.nvt
new file mode 100644
index 0000000000..01b156a2a8
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/run.in.nvt
@@ -0,0 +1,48 @@
+# -- Init Section --
+
+include system.in.init
+
+# -- Atom Definition Section --
+
+# I you want to be careful, you can minimize the system first.  
+# (Try using "run.in.min" and uncomment the line below.)
+# read_data system_after_min.data
+
+read_data system.data
+
+# -- Settings Section --
+
+include system.in.settings
+
+# -- Run Section --
+
+
+timestep        0.025
+dump            1 all custom 50000 traj_nvt.lammpstrj id mol type x y z ix iy iz
+
+# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
+# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
+
+# Keep the chaperonin fixed.  Only let the protein move.
+
+fix fxlan proteins langevin 0.25 0.25 1.0 48279
+fix fxnve proteins nve
+
+# Notes:
+# The temperature is in reduced units and is set to 0.25
+# which is the folding temperature for the frustrated protein
+# The inverse-damping-rate "damp" (which has units of time) is set to 1.0,
+# as it was in the paper.  (Hopefully folding times should be similar.)
+# (See http://lammps.sandia.gov/doc/fix_langevin.html)
+
+
+thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
+thermo_modify   norm no  #(report total energy not energy / num_atoms)
+thermo          50000     #(time interval for printing out "thermo" data)
+
+#restart         100000000  restart_nvt
+
+run		1000000000
+
+write_data  system_after_nvt.data
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README.TXT
new file mode 100644
index 0000000000..ecb9adad2e
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README.TXT
@@ -0,0 +1,38 @@
+# This directory demonstrates how to run a long simulation of 
+# the "frustrated" coarse-grained protein in the presence of one
+# or more coarse-graine small ("mini") chaperones (R=3, h=0.6) as described in:
+#
+# AI Jewett and J-E Shea, J. Mol. Biol, Vol 363(5), (2006)
+#   and earlier in:
+# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
+#
+# Because this process takes a long time (even with the help of the chaperone)
+# I save the data relatively infrequently.
+#
+# Note: In the 2006 paper, only one protein and one chaperone was simulated.
+#       In this example, 8 proteins and 8 chaperones were simulated.
+#
+# Note: In this case, the chaperones appear to catalyze aggregation.
+#       This is due to an artifact in the protein model.  That model 
+#       was not designed to study aggregation.  However the simulation
+#       is suitable for making pretty pictures (to show off moltemplate).
+#
+# -------- REQUIREMENTS: ---------
+# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
+#   http://lammps.sandia.gov/doc/Section_start.html#start_3
+# 2) It also may require additional features and bug fixes for LAMMPS.
+#   be sure to download and copy the "additional_lammps_code" from 
+#   http://moltemplate.org     (upper-left corner menu)
+# 3) Unpack it
+# 4) copy the .cpp and .h files to the src folding of your lammps installation.
+# 5) Compile LAMMPS.
+
+-------------
+Instructions on how to build LAMMPS input files and 
+run a short simulation are provided in other README files.
+
+step 1)
+README_setup.sh
+
+step2)
+README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_run.sh
new file mode 100755
index 0000000000..45bd2d451d
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_run.sh
@@ -0,0 +1,31 @@
+# You would probably run lammps this way:
+#
+# lmp_ubuntu -i run.in.nvt
+
+# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer
+# to the input scripts & data files you created earlier when you ran moltemplate
+# system.in.init, system.in.settings, system.data
+
+
+
+
+# -----------------------------------
+
+
+
+LAMMPS_COMMAND="lmp_ubuntu"
+
+# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
+# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary.
+
+# Run lammps using the following 3 commands:
+
+"$LAMMPS_COMMAND" -i run.in.min    # minimize         (OPTIONAL)
+"$LAMMPS_COMMAND" -i run.in.nvt    # production run
+
+# Alternately, if you have MPI installed, try something like this:
+
+#NUMPROCS=4
+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min    # minimize  (OPTIONAL)
+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt    # production run
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_setup.sh
new file mode 100755
index 0000000000..df49f4384f
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_setup.sh
@@ -0,0 +1,24 @@
+# Use these commands to generate the LAMMPS input script and data file
+# (and other auxilliary files):
+
+
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+  # run moltemplate
+
+  moltemplate.sh -overlay-dihedrals system.lt
+
+  # This will generate various files with names ending in *.in* and *.data. 
+  # These files are the input files directly read by LAMMPS.  Move them to 
+  # the parent directory (or wherever you plan to run the simulation).
+
+  mv -f system.in* system.data ../
+  cp -r table*.dat ../
+
+  # Optional:
+  # The "./output_ttree/" directory is full of temporary files generated by 
+  # moltemplate.  They can be useful for debugging, but are usually thrown away.
+  rm -rf output_ttree/
+
+cd ../
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_visualize.txt
new file mode 100644
index 0000000000..019afc1444
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_visualize.txt
@@ -0,0 +1,87 @@
+
+ ------- To view a lammps trajectory in VMD --------
+
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.  
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu  Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+   topo readlammpsdata system.data full
+   animate write psf system.psf
+
+2) 
+
+Later, to Load a trajectory in VMD:
+
+  Start VMD
+  Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+  (Don't close the window yet.)
+ -Browse to select the trajectory file.
+  If necessary, for "file type" select: "LAMMPS Trajectory"
+  Load it.
+
+   ----  A note on trajectory format: -----
+If the trajectory is a DUMP file, then make sure the it contains the
+information you need for pbctools (see below.  I've been using this 
+command in my LAMMPS scripts to create the trajectories:
+
+  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
+
+It's a good idea to use an atom_style which supports molecule-ID numbers 
+so that you can assign a molecule-ID number to each atom.  (I think this 
+is needed to wrap atom coordinates without breaking molecules in half.)
+
+Of course, you don't have to save your trajectories in DUMP format, 
+(other formats like DCD work fine)  I just mention dump files 
+because these are the files I'm familiar with.
+
+3) -----  Wrap the coordinates to the unit cell
+          (without cutting the molecules in half)
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu  Extensions->Tk Console
+d) Try entering these commands:
+
+    pbc wrap -compound res -all
+    pbc box
+
+    ----- Optional ----
+    Sometimes the solvent or membrane obscures the view of the solute.
+    It can help to shift the location of the periodic boundary box 
+    To shift the box in the y direction (for example) do this:
+
+    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
+    pbc box -shiftcenterrel {0.0 0.15 0.0}
+
+    Distances are measured in units of box-length fractions, not Angstroms.
+
+    Alternately if you have a solute whose atoms are all of type 1, 
+    then you can also try this to center the box around it:
+
+    pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+4) 
+    You should check if your periodic boundary conditions are too small.
+    To do that:
+       select Graphics->Representations menu option
+       click on the "Periodic" tab, and 
+       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
+
+5) Optional: If you like, change the atom types in the PSF file so 
+   that VMD recognizes the atom types, use something like:
+
+sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
+sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
+sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
+
+(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/for_visualization/psf_file_created_by_topotools/system.psf
new file mode 100644
index 0000000000..b0013ccc62
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/for_visualization/psf_file_created_by_topotools/system.psf
@@ -0,0 +1,476 @@
+PSF
+
+       1 !NTITLE
+ REMARKS VMD generated structure x-plor psf file
+
+     224 !NATOM
+       1      1         2    2      0.000000        1.0000           0
+       2      1         1    1      0.000000        1.0000           0
+       3      1         2    2      0.000000        1.0000           0
+       4      1         1    1      0.000000        1.0000           0
+       5      1         2    2      0.000000        1.0000           0
+       6      1         1    1      0.000000        1.0000           0
+       7      1         3    3      0.000000        1.0000           0
+       8      1         3    3      0.000000        1.0000           0
+       9      1         1    1      0.000000        1.0000           0
+      10      1         2    2      0.000000        1.0000           0
+      11      1         1    1      0.000000        1.0000           0
+      12      1         2    2      0.000000        1.0000           0
+      13      1         1    1      0.000000        1.0000           0
+      14      1         2    2      0.000000        1.0000           0
+      15      1         3    3      0.000000        1.0000           0
+      16      1         3    3      0.000000        1.0000           0
+      17      1         3    3      0.000000        1.0000           0
+      18      1         1    1      0.000000        1.0000           0
+      19      1         1    1      0.000000        1.0000           0
+      20      1         2    2      0.000000        1.0000           0
+      21      1         2    2      0.000000        1.0000           0
+      22      1         1    1      0.000000        1.0000           0
+      23      1         1    1      0.000000        1.0000           0
+      24      1         2    2      0.000000        1.0000           0
+      25      1         2    2      0.000000        1.0000           0
+      26      1         1    1      0.000000        1.0000           0
+      27      1         2    2      0.000000        1.0000           0
+      28      2         2    2      0.000000        1.0000           0
+      29      2         1    1      0.000000        1.0000           0
+      30      2         2    2      0.000000        1.0000           0
+      31      2         1    1      0.000000        1.0000           0
+      32      2         2    2      0.000000        1.0000           0
+      33      2         1    1      0.000000        1.0000           0
+      34      2         3    3      0.000000        1.0000           0
+      35      2         3    3      0.000000        1.0000           0
+      36      2         1    1      0.000000        1.0000           0
+      37      2         2    2      0.000000        1.0000           0
+      38      2         1    1      0.000000        1.0000           0
+      39      2         2    2      0.000000        1.0000           0
+      40      2         1    1      0.000000        1.0000           0
+      41      2         2    2      0.000000        1.0000           0
+      42      2         3    3      0.000000        1.0000           0
+      43      2         3    3      0.000000        1.0000           0
+      44      2         3    3      0.000000        1.0000           0
+      45      2         1    1      0.000000        1.0000           0
+      46      2         1    1      0.000000        1.0000           0
+      47      2         2    2      0.000000        1.0000           0
+      48      2         2    2      0.000000        1.0000           0
+      49      2         1    1      0.000000        1.0000           0
+      50      2         1    1      0.000000        1.0000           0
+      51      2         2    2      0.000000        1.0000           0
+      52      2         2    2      0.000000        1.0000           0
+      53      2         1    1      0.000000        1.0000           0
+      54      2         2    2      0.000000        1.0000           0
+      55      3         2    2      0.000000        1.0000           0
+      56      3         1    1      0.000000        1.0000           0
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+      58      3         1    1      0.000000        1.0000           0
+      59      3         2    2      0.000000        1.0000           0
+      60      3         1    1      0.000000        1.0000           0
+      61      3         3    3      0.000000        1.0000           0
+      62      3         3    3      0.000000        1.0000           0
+      63      3         1    1      0.000000        1.0000           0
+      64      3         2    2      0.000000        1.0000           0
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+      66      3         2    2      0.000000        1.0000           0
+      67      3         1    1      0.000000        1.0000           0
+      68      3         2    2      0.000000        1.0000           0
+      69      3         3    3      0.000000        1.0000           0
+      70      3         3    3      0.000000        1.0000           0
+      71      3         3    3      0.000000        1.0000           0
+      72      3         1    1      0.000000        1.0000           0
+      73      3         1    1      0.000000        1.0000           0
+      74      3         2    2      0.000000        1.0000           0
+      75      3         2    2      0.000000        1.0000           0
+      76      3         1    1      0.000000        1.0000           0
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+      78      3         2    2      0.000000        1.0000           0
+      79      3         2    2      0.000000        1.0000           0
+      80      3         1    1      0.000000        1.0000           0
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+      82      4         2    2      0.000000        1.0000           0
+      83      4         1    1      0.000000        1.0000           0
+      84      4         2    2      0.000000        1.0000           0
+      85      4         1    1      0.000000        1.0000           0
+      86      4         2    2      0.000000        1.0000           0
+      87      4         1    1      0.000000        1.0000           0
+      88      4         3    3      0.000000        1.0000           0
+      89      4         3    3      0.000000        1.0000           0
+      90      4         1    1      0.000000        1.0000           0
+      91      4         2    2      0.000000        1.0000           0
+      92      4         1    1      0.000000        1.0000           0
+      93      4         2    2      0.000000        1.0000           0
+      94      4         1    1      0.000000        1.0000           0
+      95      4         2    2      0.000000        1.0000           0
+      96      4         3    3      0.000000        1.0000           0
+      97      4         3    3      0.000000        1.0000           0
+      98      4         3    3      0.000000        1.0000           0
+      99      4         1    1      0.000000        1.0000           0
+     100      4         1    1      0.000000        1.0000           0
+     101      4         2    2      0.000000        1.0000           0
+     102      4         2    2      0.000000        1.0000           0
+     103      4         1    1      0.000000        1.0000           0
+     104      4         1    1      0.000000        1.0000           0
+     105      4         2    2      0.000000        1.0000           0
+     106      4         2    2      0.000000        1.0000           0
+     107      4         1    1      0.000000        1.0000           0
+     108      4         2    2      0.000000        1.0000           0
+     109      5         2    2      0.000000        1.0000           0
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+     152      6         3    3      0.000000        1.0000           0
+     153      6         1    1      0.000000        1.0000           0
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+     160      6         2    2      0.000000        1.0000           0
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+     176      7         2    2      0.000000        1.0000           0
+     177      7         3    3      0.000000        1.0000           0
+     178      7         3    3      0.000000        1.0000           0
+     179      7         3    3      0.000000        1.0000           0
+     180      7         1    1      0.000000        1.0000           0
+     181      7         1    1      0.000000        1.0000           0
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+     183      7         2    2      0.000000        1.0000           0
+     184      7         1    1      0.000000        1.0000           0
+     185      7         1    1      0.000000        1.0000           0
+     186      7         2    2      0.000000        1.0000           0
+     187      7         2    2      0.000000        1.0000           0
+     188      7         1    1      0.000000        1.0000           0
+     189      7         2    2      0.000000        1.0000           0
+     190      8         2    2      0.000000        1.0000           0
+     191      8         1    1      0.000000        1.0000           0
+     192      8         2    2      0.000000        1.0000           0
+     193      8         1    1      0.000000        1.0000           0
+     194      8         2    2      0.000000        1.0000           0
+     195      8         1    1      0.000000        1.0000           0
+     196      8         3    3      0.000000        1.0000           0
+     197      8         3    3      0.000000        1.0000           0
+     198      8         1    1      0.000000        1.0000           0
+     199      8         2    2      0.000000        1.0000           0
+     200      8         1    1      0.000000        1.0000           0
+     201      8         2    2      0.000000        1.0000           0
+     202      8         1    1      0.000000        1.0000           0
+     203      8         2    2      0.000000        1.0000           0
+     204      8         3    3      0.000000        1.0000           0
+     205      8         3    3      0.000000        1.0000           0
+     206      8         3    3      0.000000        1.0000           0
+     207      8         1    1      0.000000        1.0000           0
+     208      8         1    1      0.000000        1.0000           0
+     209      8         2    2      0.000000        1.0000           0
+     210      8         2    2      0.000000        1.0000           0
+     211      8         1    1      0.000000        1.0000           0
+     212      8         1    1      0.000000        1.0000           0
+     213      8         2    2      0.000000        1.0000           0
+     214      8         2    2      0.000000        1.0000           0
+     215      8         1    1      0.000000        1.0000           0
+     216      8         2    2      0.000000        1.0000           0
+     217      9         4    4      0.000000      100.0000           0
+     218      10        4    4      0.000000      100.0000           0
+     219      11        4    4      0.000000      100.0000           0
+     220      12        4    4      0.000000      100.0000           0
+     221      13        4    4      0.000000      100.0000           0
+     222      14        4    4      0.000000      100.0000           0
+     223      15        4    4      0.000000      100.0000           0
+     224      16        4    4      0.000000      100.0000           0
+
+     208 !NBOND: bonds
+       1       2       2       3       3       4       4       5
+       5       6       6       7       7       8       8       9
+       9      10      10      11      11      12      12      13
+      13      14      14      15      15      16      16      17
+      17      18      18      19      19      20      20      21
+      21      22      22      23      23      24      24      25
+      25      26      26      27      28      29      29      30
+      30      31      31      32      32      33      33      34
+      34      35      35      36      36      37      37      38
+      38      39      39      40      40      41      41      42
+      42      43      43      44      44      45      45      46
+      46      47      47      48      48      49      49      50
+      50      51      51      52      52      53      53      54
+      55      56      56      57      57      58      58      59
+      59      60      60      61      61      62      62      63
+      63      64      64      65      65      66      66      67
+      67      68      68      69      69      70      70      71
+      71      72      72      73      73      74      74      75
+      75      76      76      77      77      78      78      79
+      79      80      80      81      82      83      83      84
+      84      85      85      86      86      87      87      88
+      88      89      89      90      90      91      91      92
+      92      93      93      94      94      95      95      96
+      96      97      97      98      98      99      99     100
+     100     101     101     102     102     103     103     104
+     104     105     105     106     106     107     107     108
+     109     110     110     111     111     112     112     113
+     113     114     114     115     115     116     116     117
+     117     118     118     119     119     120     120     121
+     121     122     122     123     123     124     124     125
+     125     126     126     127     127     128     128     129
+     129     130     130     131     131     132     132     133
+     133     134     134     135     136     137     137     138
+     138     139     139     140     140     141     141     142
+     142     143     143     144     144     145     145     146
+     146     147     147     148     148     149     149     150
+     150     151     151     152     152     153     153     154
+     154     155     155     156     156     157     157     158
+     158     159     159     160     160     161     161     162
+     163     164     164     165     165     166     166     167
+     167     168     168     169     169     170     170     171
+     171     172     172     173     173     174     174     175
+     175     176     176     177     177     178     178     179
+     179     180     180     181     181     182     182     183
+     183     184     184     185     185     186     186     187
+     187     188     188     189     190     191     191     192
+     192     193     193     194     194     195     195     196
+     196     197     197     198     198     199     199     200
+     200     201     201     202     202     203     203     204
+     204     205     205     206     206     207     207     208
+     208     209     209     210     210     211     211     212
+     212     213     213     214     214     215     215     216
+
+     200 !NTHETA: angles
+      13      14      15      40      41      42      67      68      69
+      94      95      96     121     122     123     148     149     150
+     175     176     177     202     203     204       7       8       9
+       6       7       8      16      17      18      34      35      36
+      33      34      35      43      44      45      61      62      63
+      60      61      62      70      71      72      88      89      90
+      87      88      89      97      98      99     115     116     117
+     114     115     116     124     125     126     142     143     144
+     141     142     143     151     152     153     169     170     171
+     168     169     170     178     179     180     196     197     198
+     195     196     197     205     206     207      15      16      17
+      42      43      44      69      70      71      96      97      98
+     123     124     125     150     151     152     177     178     179
+     204     205     206       2       3       4       4       5       6
+       9      10      11      11      12      13      29      30      31
+      31      32      33      36      37      38      38      39      40
+      56      57      58      58      59      60      63      64      65
+      65      66      67      83      84      85      85      86      87
+      90      91      92      92      93      94     110     111     112
+     112     113     114     117     118     119     119     120     121
+     137     138     139     139     140     141     144     145     146
+     146     147     148     164     165     166     166     167     168
+     171     172     173     173     174     175     191     192     193
+     193     194     195     198     199     200     200     201     202
+      14      15      16      41      42      43      68      69      70
+      95      96      97     122     123     124     149     150     151
+     176     177     178     203     204     205       1       2       3
+       3       4       5      10      11      12      12      13      14
+      25      26      27      28      29      30      30      31      32
+      37      38      39      39      40      41      52      53      54
+      55      56      57      57      58      59      64      65      66
+      66      67      68      79      80      81      82      83      84
+      84      85      86      91      92      93      93      94      95
+     106     107     108     109     110     111     111     112     113
+     118     119     120     120     121     122     133     134     135
+     136     137     138     138     139     140     145     146     147
+     147     148     149     160     161     162     163     164     165
+     165     166     167     172     173     174     174     175     176
+     187     188     189     190     191     192     192     193     194
+     199     200     201     201     202     203     214     215     216
+       5       6       7       8       9      10      32      33      34
+      35      36      37      59      60      61      62      63      64
+      86      87      88      89      90      91     113     114     115
+     116     117     118     140     141     142     143     144     145
+     167     168     169     170     171     172     194     195     196
+     197     198     199      17      18      19      44      45      46
+      71      72      73      98      99     100     125     126     127
+     152     153     154     179     180     181     206     207     208
+      18      19      20      22      23      24      21      22      23
+      45      46      47      49      50      51      48      49      50
+      72      73      74      76      77      78      75      76      77
+      99     100     101     103     104     105     102     103     104
+     126     127     128     130     131     132     129     130     131
+     153     154     155     157     158     159     156     157     158
+     180     181     182     184     185     186     183     184     185
+     207     208     209     211     212     213     210     211     212
+      19      20      21      20      21      22      23      24      25
+      24      25      26      46      47      48      47      48      49
+      50      51      52      51      52      53      73      74      75
+      74      75      76      77      78      79      78      79      80
+     100     101     102     101     102     103     104     105     106
+     105     106     107     127     128     129     128     129     130
+     131     132     133     132     133     134     154     155     156
+     155     156     157     158     159     160     159     160     161
+     181     182     183     182     183     184     185     186     187
+     186     187     188     208     209     210     209     210     211
+     212     213     214     213     214     215
+
+     152 !NPHI: dihedrals
+       1       2       3       4       2       3       4       5
+       3       4       5       6       4       5       6       7
+       8       9      10      11       9      10      11      12
+      10      11      12      13      11      12      13      14
+      12      13      14      15      15      16      17      18
+      16      17      18      19      17      18      19      20
+      18      19      20      21      19      20      21      22
+      20      21      22      23      21      22      23      24
+      22      23      24      25      23      24      25      26
+      24      25      26      27      28      29      30      31
+      29      30      31      32      30      31      32      33
+      31      32      33      34      35      36      37      38
+      36      37      38      39      37      38      39      40
+      38      39      40      41      39      40      41      42
+      42      43      44      45      43      44      45      46
+      44      45      46      47      45      46      47      48
+      46      47      48      49      47      48      49      50
+      48      49      50      51      49      50      51      52
+      50      51      52      53      51      52      53      54
+      55      56      57      58      56      57      58      59
+      57      58      59      60      58      59      60      61
+      62      63      64      65      63      64      65      66
+      64      65      66      67      65      66      67      68
+      66      67      68      69      69      70      71      72
+      70      71      72      73      71      72      73      74
+      72      73      74      75      73      74      75      76
+      74      75      76      77      75      76      77      78
+      76      77      78      79      77      78      79      80
+      78      79      80      81      82      83      84      85
+      83      84      85      86      84      85      86      87
+      85      86      87      88      89      90      91      92
+      90      91      92      93      91      92      93      94
+      92      93      94      95      93      94      95      96
+      96      97      98      99      97      98      99     100
+      98      99     100     101      99     100     101     102
+     100     101     102     103     101     102     103     104
+     102     103     104     105     103     104     105     106
+     104     105     106     107     105     106     107     108
+     109     110     111     112     110     111     112     113
+     111     112     113     114     112     113     114     115
+     116     117     118     119     117     118     119     120
+     118     119     120     121     119     120     121     122
+     120     121     122     123     123     124     125     126
+     124     125     126     127     125     126     127     128
+     126     127     128     129     127     128     129     130
+     128     129     130     131     129     130     131     132
+     130     131     132     133     131     132     133     134
+     132     133     134     135     136     137     138     139
+     137     138     139     140     138     139     140     141
+     139     140     141     142     143     144     145     146
+     144     145     146     147     145     146     147     148
+     146     147     148     149     147     148     149     150
+     150     151     152     153     151     152     153     154
+     152     153     154     155     153     154     155     156
+     154     155     156     157     155     156     157     158
+     156     157     158     159     157     158     159     160
+     158     159     160     161     159     160     161     162
+     163     164     165     166     164     165     166     167
+     165     166     167     168     166     167     168     169
+     170     171     172     173     171     172     173     174
+     172     173     174     175     173     174     175     176
+     174     175     176     177     177     178     179     180
+     178     179     180     181     179     180     181     182
+     180     181     182     183     181     182     183     184
+     182     183     184     185     183     184     185     186
+     184     185     186     187     185     186     187     188
+     186     187     188     189     190     191     192     193
+     191     192     193     194     192     193     194     195
+     193     194     195     196     197     198     199     200
+     198     199     200     201     199     200     201     202
+     200     201     202     203     201     202     203     204
+     204     205     206     207     205     206     207     208
+     206     207     208     209     207     208     209     210
+     208     209     210     211     209     210     211     212
+     210     211     212     213     211     212     213     214
+     212     213     214     215     213     214     215     216
+
+       0 !NIMPHI: impropers
+
+
+       0 !NDON: donors
+
+
+       0 !NACC: acceptors
+
+
+       0 !NNB
+
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+
+
+       1       0 !NGRP
+       0       0       0
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/protein2x2x2+minichaperones2x2x2_t=0tau_LR.jpg b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/protein2x2x2+minichaperones2x2x2_t=0tau_LR.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..c62a881b2a63a86d0c0ccd58dbfd47f523c57fdf
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diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated.lt
new file mode 100644
index 0000000000..e43026ba9f
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated.lt
@@ -0,0 +1,216 @@
+# This file defines the "frustrated" coarse-grained protein model used in:
+# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
+# (http://www.pnas.org/content/101/36/13192)
+
+
+1beadFrustrated {
+
+  # There are 3 atom types (referred to above as B, L, and N)
+  # Define their masses:
+
+  write_once("Data Masses") {
+    @atom:B   1.0
+    @atom:L   1.0
+    @atom:N   1.0
+  }
+
+  #  AtomID  MoleculeID  AtomType  Charge  X        Y         Z
+
+  write('Data Atoms') {
+    $atom:a1  $mol  @atom:L  0.0   -0.92636654 -1.8409904 -2.1482679
+    $atom:a2  $mol  @atom:B  0.0   -0.57313354 -1.0670787 -1.6182341
+    $atom:a3  $mol  @atom:L  0.0   -0.85707399 -1.2358703 -0.69350966
+    $atom:a4  $mol  @atom:B  0.0   -0.44231274 -0.4584993 -0.23418709
+    $atom:a5  $mol  @atom:L  0.0   -0.75081182 -0.62868078 0.69786737
+    $atom:a6  $mol  @atom:B  0.0   -0.36201977 0.11619615 1.2249098
+    $atom:a7  $mol  @atom:N  0.0   -0.63708237 -0.15973084 2.1723919
+    $atom:a8  $mol  @atom:N  0.0   0.20516047 0.10417157 2.624901
+    $atom:a9  $mol  @atom:B  0.0   0.57223743 0.44728103 1.7695617
+    $atom:a10 $mol  @atom:L  0.0   0.77646279 -0.40630393 1.3168043
+    $atom:a11 $mol  @atom:B  0.0   0.45475664 -0.2077937 0.40045721
+    $atom:a12 $mol  @atom:L  0.0   0.72712495 -1.0397637 -0.087614951
+    $atom:a13 $mol  @atom:B  0.0   0.36971183 -0.85840501 -0.9933019
+    $atom:a14 $mol  @atom:L  0.0   0.74784336 -1.5700415 -1.5859217
+    $atom:a15 $mol  @atom:N  0.0   0.43423905 -1.2758917 -2.4853429
+    $atom:a16 $mol  @atom:N  0.0   0.70583191 -0.30726921 -2.4987711
+    $atom:a17 $mol  @atom:N  0.0   -0.091688915 0.23323014 -2.2051358
+    $atom:a18 $mol  @atom:B  0.0   -0.34243283 -0.035822049 -1.2644719
+    $atom:a19 $mol  @atom:B  0.0   0.41961247 0.18475451 -0.65971014
+    $atom:a20 $mol  @atom:L  0.0   0.51968465 1.1546791 -0.77877053
+    $atom:a21 $mol  @atom:L  0.0   -0.40827985 1.2765273 -0.52550748
+    $atom:a22 $mol  @atom:B  0.0   -0.368141 0.58090904 0.19152224
+    $atom:a23 $mol  @atom:B  0.0   0.40327249 0.86101769 0.7336255
+    $atom:a24 $mol  @atom:L  0.0   0.22707289 1.8326235 0.89673346
+    $atom:a25 $mol  @atom:L  0.0   -0.66500182 1.7285809 1.2783166
+    $atom:a26 $mol  @atom:B  0.0   -0.39205603 1.0475436 1.9328097
+    $atom:a27 $mol  @atom:L  0.0   0.25339027 1.5246265 2.5388463
+  }
+
+  # bond-ID   bond-Type      atom-ID  atom-ID
+
+  write('Data Bonds') {
+    $bond:b1 @bond:backbone  $atom:a1 $atom:a2
+    $bond:b2 @bond:backbone  $atom:a2 $atom:a3
+    $bond:b3 @bond:backbone  $atom:a3 $atom:a4
+    $bond:b4 @bond:backbone  $atom:a4 $atom:a5
+    $bond:b5 @bond:backbone  $atom:a5 $atom:a6
+    $bond:b6 @bond:backbone  $atom:a6 $atom:a7
+    $bond:b7 @bond:backbone  $atom:a7 $atom:a8
+    $bond:b8 @bond:backbone  $atom:a8 $atom:a9
+    $bond:b9 @bond:backbone  $atom:a9 $atom:a10
+    $bond:b10 @bond:backbone  $atom:a10 $atom:a11
+    $bond:b11 @bond:backbone  $atom:a11 $atom:a12
+    $bond:b12 @bond:backbone  $atom:a12 $atom:a13
+    $bond:b13 @bond:backbone  $atom:a13 $atom:a14
+    $bond:b14 @bond:backbone  $atom:a14 $atom:a15
+    $bond:b15 @bond:backbone  $atom:a15 $atom:a16
+    $bond:b16 @bond:backbone  $atom:a16 $atom:a17
+    $bond:b17 @bond:backbone  $atom:a17 $atom:a18
+    $bond:b18 @bond:backbone  $atom:a18 $atom:a19
+    $bond:b19 @bond:backbone  $atom:a19 $atom:a20
+    $bond:b20 @bond:backbone  $atom:a20 $atom:a21
+    $bond:b21 @bond:backbone  $atom:a21 $atom:a22
+    $bond:b22 @bond:backbone  $atom:a22 $atom:a23
+    $bond:b23 @bond:backbone  $atom:a23 $atom:a24
+    $bond:b24 @bond:backbone  $atom:a24 $atom:a25
+    $bond:b25 @bond:backbone  $atom:a25 $atom:a26
+    $bond:b26 @bond:backbone  $atom:a26 $atom:a27
+  }
+
+  # (3-body) Angles are specified below
+
+  # (4-body) Dihedrals must be defined explicitly for every quartet of atoms.
+  #          (These interactions are not determined by atom type.)
+
+  # dihedral-ID   dihedral-Type    atom-ID  atom-ID  atom-ID  atom-ID
+
+  write('Data Dihedrals') {
+
+    $dihedral:d1  @dihedral:beta  $atom:a1 $atom:a2 $atom:a3 $atom:a4
+    $dihedral:d2  @dihedral:beta  $atom:a2 $atom:a3 $atom:a4 $atom:a5
+    $dihedral:d3  @dihedral:beta  $atom:a3 $atom:a4 $atom:a5 $atom:a6
+    $dihedral:d4  @dihedral:beta  $atom:a4 $atom:a5 $atom:a6 $atom:a7
+
+    #    Dihedral angle forces in the turn regions were switched off
+    #    (in this model) so just I comment them out (and \ the variable names).
+    # \$dihedral:d5  \@dihedral:turn  $atom:a5 $atom:a6 $atom:a7 $atom:a8
+    # \$dihedral:d6  \@dihedral:turn  $atom:a6 $atom:a7 $atom:a8 $atom:a9
+    # \$dihedral:d7  \@dihedral:turn  $atom:a7 $atom:a8 $atom:a9 $atom:a10
+
+    $dihedral:d8  @dihedral:beta  $atom:a8 $atom:a9 $atom:a10 $atom:a11
+    $dihedral:d9  @dihedral:beta  $atom:a9 $atom:a10 $atom:a11 $atom:a12
+    $dihedral:d10  @dihedral:beta  $atom:a10 $atom:a11 $atom:a12 $atom:a13
+    $dihedral:d11  @dihedral:beta  $atom:a11 $atom:a12 $atom:a13 $atom:a14
+    $dihedral:d12  @dihedral:beta  $atom:a12 $atom:a13 $atom:a14 $atom:a15
+
+    #    Dihedral angle forces in the turn regions were switched off
+    #    (in this model) so just I comment them out (and \ the variable names).
+    # \$dihedral:d13  \@dihedral:turn  $atom:a13 $atom:a14 $atom:a15 $atom:a16
+    # \$dihedral:d14  \@dihedral:turn  $atom:a14 $atom:a15 $atom:a16 $atom:a17
+
+    $dihedral:d15  @dihedral:alpha  $atom:a15 $atom:a16 $atom:a17 $atom:a18
+    $dihedral:d16  @dihedral:alpha  $atom:a16 $atom:a17 $atom:a18 $atom:a19
+    $dihedral:d17  @dihedral:alpha  $atom:a17 $atom:a18 $atom:a19 $atom:a20
+    $dihedral:d18  @dihedral:alpha  $atom:a18 $atom:a19 $atom:a20 $atom:a21
+    $dihedral:d19  @dihedral:alpha  $atom:a19 $atom:a20 $atom:a21 $atom:a22
+    $dihedral:d20  @dihedral:alpha  $atom:a20 $atom:a21 $atom:a22 $atom:a23
+    $dihedral:d21  @dihedral:alpha  $atom:a21 $atom:a22 $atom:a23 $atom:a24
+    $dihedral:d22  @dihedral:alpha  $atom:a22 $atom:a23 $atom:a24 $atom:a25
+    $dihedral:d23  @dihedral:alpha  $atom:a23 $atom:a24 $atom:a25 $atom:a26
+    $dihedral:d24  @dihedral:alpha  $atom:a24 $atom:a25 $atom:a26 $atom:a27
+  }
+
+  # All consecutively bonded triplets of atoms same 3-body bond-angle 
+  # interaction parameters.  Of coarse, we could specify them all explicitly
+  # (as we did for the dihedrals above), but I wanted to show how to specify
+  # angles by atom type instead.  (You can do this for dihedrals & impropers
+  # also.)
+
+  #     angle-Type     atom-Type  atom-Type  atom-Type   bond-Type bond-Type
+
+  write_once('Data Angles By Type') {
+    @angle:backbone @atom:* @atom:* @atom:*  @bond:* @bond:*
+  }
+
+  # (The "*" is a wildcard character.  I use "*" to denote any atom-type or
+  #  bond-type which is defined within the current namespace: 1beadFrustrated)
+
+
+  # 2-body (non-bonded) interactions:
+  #
+  #   Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6)
+  #
+  #              i       j           pairstylename             eps      sig K L
+  #
+  write_once("In Settings") {
+    pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0          1.0 1 -1
+    pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0
+    pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0
+    pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1
+    pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25         1.0 1 0
+    pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0
+  }
+
+
+  # 2-body (bonded) interactions:
+  #
+  #   Ubond(r) = (k/2)*(r-0)^2
+  #
+  #   The corresponding command is:
+  #
+  #                  bond-Type   bondstylename     k    r0
+
+  write_once("In Settings") {
+    bond_coeff     @bond:backbone   harmonic    100.0  1.0
+  }
+
+  # 3-body interactions in this example are listed by atomType and bondType
+  # The atomIDs involved are determined automatically.  The forumula used is:
+  #
+  # Uangle(theta) = (k/2)*(theta-theta0)^2   
+  #     (k in kcal/mol/rad^2, theta0 in degrees)
+  #
+  #                 angle-Type   anglestylename    k         theta0
+
+  write_once("In Settings") {
+    angle_coeff    @angle:backbone  harmonic   13.3333333333  105.0
+  }
+
+
+  # We use tabular dihedral potentials to implement the dihedral forces.
+  # (Actually there is a way to use Fourier series, using multiple charmm 
+  #  style dihedral interactions, but it's slower and messier.)
+
+  write_once("In Settings") {
+    #                              style           file                 keyword
+    dihedral_coeff @dihedral:alpha table  table_dihedral_frustrated.dat FRUSTRATED_ALPHA
+    dihedral_coeff @dihedral:beta  table  table_dihedral_frustrated.dat FRUSTRATED_BETA
+    # No need to specify dihedral interactions in the turn regions. (none exist)
+  }
+
+  write_once("In Settings") {
+    # Optional: define the atoms in the "proteins" group
+    group proteins type @atom:B
+    group proteins type @atom:L
+    group proteins type @atom:N
+  }
+
+  # LAMMPS has many available force field styles (and atom styles). 
+  # Here, we pick the ones which work well for this molecular model:
+
+  write_once("In Init") {
+    # --- Default options for the "1BeadFrustrated" protein model ---
+    # ---            (These can be overridden later.)             ---
+    units           lj
+    atom_style      full
+    bond_style      hybrid harmonic
+    angle_style     hybrid harmonic
+    dihedral_style  hybrid table spline 360
+    pair_style      hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0
+    pair_modify     mix arithmetic
+    special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
+  }
+
+} # 1beadFrustrated
+
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated_variants.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated_variants.lt
new file mode 100644
index 0000000000..54e2de4376
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated_variants.lt
@@ -0,0 +1,85 @@
+import "1beadFrustrated.lt"
+
+
+# Alternate starting conformation (same molecule):
+
+
+1beadMisfolded inherits 1beadFrustrated {
+
+  # This molecule "inherits" all of its features from "1beadFrustrated".
+  # Here we override the atomic positions with new coordinates:
+
+  #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
+
+  write("Data Atoms") {
+    $atom:a1   $mol   @atom:L    0.0   -0.69801399 -0.22114168 -1.9464876
+    $atom:a2   $mol   @atom:B    0.0   -0.40921658 -0.027063664 -1.0033251
+    $atom:a3   $mol   @atom:L    0.0   0.10259348 0.80836418 -1.0737085
+    $atom:a4   $mol   @atom:B    0.0   0.25857916 1.0054984 -0.11621451
+    $atom:a5   $mol   @atom:L    0.0   0.8258629 1.8325549 -0.18529135
+    $atom:a6   $mol   @atom:B    0.0   0.91366257 2.1950317 0.74175977
+    $atom:a7   $mol   @atom:N    0.0   1.4399539 1.554238 1.2994409
+    $atom:a8   $mol   @atom:N    0.0   0.73372573 1.0161012 1.7397275
+    $atom:a9   $mol   @atom:B    0.0   0.26608782 0.65302497 0.94353938
+    $atom:a10  $mol   @atom:L    0.0   0.97442305 0.13574211 0.50586398
+    $atom:a11  $mol   @atom:B    0.0   0.35889617 -0.18247555 -0.1764186
+    $atom:a12  $mol   @atom:L    0.0   0.87151735 -0.77260824 -0.75240916
+    $atom:a13  $mol   @atom:B    0.0   0.047726486 -1.0530682 -1.1902704
+    $atom:a14  $mol   @atom:L    0.0   0.34530697 -1.7476773 -1.8393331
+    $atom:a15  $mol   @atom:N    0.0   0.65865186 -2.45948 -1.2167056
+    $atom:a16  $mol   @atom:N    0.0   -0.16534524 -2.6219442 -0.67112167
+    $atom:a17  $mol   @atom:N    0.0   -0.010590421 -2.2445242 0.24748633
+    $atom:a18  $mol   @atom:B    0.0   0.18135771 -1.2564919 0.1767523
+    $atom:a19  $mol   @atom:B    0.0   -0.57472665 -0.82852797 -0.27027791
+    $atom:a20  $mol   @atom:L    0.0   -1.3967448 -1.0516787 0.24247346
+    $atom:a21  $mol   @atom:L    0.0   -1.003428 -0.85642681 1.1107555
+    $atom:a22  $mol   @atom:B    0.0   -0.25156735 -0.3182346 0.74262946
+    $atom:a23  $mol   @atom:B    0.0   -0.61751956 0.30115562 0.070426493
+    $atom:a24  $mol   @atom:L    0.0   -1.3347934 0.83310182 0.52625934
+    $atom:a25  $mol   @atom:L    0.0   -0.83315257 1.270904 1.2564086
+    $atom:a26  $mol   @atom:B    0.0   -0.10469759 1.6988523 0.72597181
+    $atom:a27  $mol   @atom:L    0.0   -0.57854905 2.3367737 0.11206868
+  }
+
+} # 1beadMisfolded
+
+
+1beadUnfolded inherits 1beadFrustrated {
+
+  # This molecule "inherits" all of its features from "1beadFrustrated"
+  # Here we override the atomic positions with new coordinates:
+
+  #  AtomID MoleculeID AtomType Charge   X        Y         Z
+
+  write('Data Atoms') {
+    $atom:a1   $mol   @atom:L    0.0    -2.4      1.7      -0.0
+    $atom:a2   $mol   @atom:B    0.0    -1.8      1.7       0.8
+    $atom:a3   $mol   @atom:L    0.0    -1.2      2.5       0.8
+    $atom:a4   $mol   @atom:B    0.0    -0.6      2.5      -0.0
+    $atom:a5   $mol   @atom:L    0.0     0.0      1.7      -0.0
+    $atom:a6   $mol   @atom:B    0.0     0.6      1.7       0.8
+    $atom:a7   $mol   @atom:N    0.0     1.2      2.5       0.8
+    $atom:a8   $mol   @atom:N    0.0     1.8      2.5      -0.0
+    $atom:a9   $mol   @atom:B    0.0     2.4      1.7      -0.0
+    $atom:a10  $mol   @atom:L    0.0     3.0      1.7      -0.8
+    $atom:a11  $mol   @atom:B    0.0     3.0      0.7      -0.8
+    $atom:a12  $mol   @atom:L    0.0     3.0      0.1      -0.0
+    $atom:a13  $mol   @atom:B    0.0     3.8     -0.5      -0.0
+    $atom:a14  $mol   @atom:L    0.0     3.8     -1.1      -0.8
+    $atom:a15  $mol   @atom:N    0.0     3.0     -1.7      -0.8
+    $atom:a16  $mol   @atom:N    0.0     3.0     -1.7       0.2
+    $atom:a17  $mol   @atom:N    0.0     2.4     -2.5       0.2
+    $atom:a18  $mol   @atom:B    0.0     1.8     -2.5      -0.6
+    $atom:a19  $mol   @atom:B    0.0     1.2     -1.7      -0.6
+    $atom:a20  $mol   @atom:L    0.0     0.6     -1.7       0.2
+    $atom:a21  $mol   @atom:L    0.0    -0.0     -2.5       0.2
+    $atom:a22  $mol   @atom:B    0.0    -0.6     -2.5      -0.6
+    $atom:a23  $mol   @atom:B    0.0    -1.2     -1.7      -0.6
+    $atom:a24  $mol   @atom:L    0.0    -1.8     -1.7       0.2
+    $atom:a25  $mol   @atom:L    0.0    -2.4     -2.5       0.2
+    $atom:a26  $mol   @atom:B    0.0    -3.0     -2.5      -0.6
+    $atom:a27  $mol   @atom:L    0.0    -3.6     -1.7      -0.6
+  }
+
+} # 1beadUnfolded
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_chaperone_table.py b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_chaperone_table.py
new file mode 100755
index 0000000000..9b86809cc3
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_chaperone_table.py
@@ -0,0 +1,87 @@
+#!/usr/bin/env python
+
+# Calculate a table of pairwise energies and forces between atoms in the 
+# protein and a chaperone provided in the supplemental materials section of:
+# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
+# This is stored in a tabulated force field with a singularity at a distance R.
+#
+# To calculate the table for interaction between 
+# ...the chaperone and a hydrophobic bead (2004 PNAS paper), use this table:
+#   ./calc_chaperone_table.py 1.0 1.0 6.0 0.475 0.0 5.9 1181
+# ...the chaperone and a hydrophilic bead (2004 PNAS paper), use this table:
+#   ./calc_chaperone_table.py 1.0 1.0 6.0 0.0   0.0 5.9 1181
+# ...the chaperone and a hydrophobic bead (2006 JMB paper), use this table:
+#   ./calc_chaperone_table.py 1.0 1.0 3.0 0.60  3.1 8.0 981 True
+# ...the chaperone and a hydrophilic bead (2006 JMB paper), use this table:
+#   ./calc_chaperone_table.py 1.0 1.0 3.0 0.0   3.1 8.0 981 True
+
+from math import *
+import sys
+
+def U(r, eps, sigma, R, h):
+    #print('r='+str(r)+' eps='+str(eps)+' s='+str(sigma)+' R='+str(R)+' h='+str(h))
+    # Formula is undefined at r=0, but you can take the limit:
+    if r <= 0:
+        return 4.0*pi*R*R*4.0*eps*(pow((sigma/R), 12.0)
+                               - h*pow((sigma/R), 6.0))
+    xp = sigma/(r+R)
+    xm = sigma/(r-R)
+    term10 = pow(xm, 10.0) - pow(xp, 10.0)
+    term4  = pow(xm, 4.0)  - pow(xp, 4.0)
+    return 4.0*pi*eps*(R/r) * (0.2*term10 - 0.5*h*term4)
+
+def F(r, eps, sigma, R, h):
+    # Formula is undefined at r=0, but you can take the limit:
+    if r <= 0:
+        return 0.0
+    product_term_a = U(r, eps, sigma, R, h) / r
+    ixp = (r+R)/sigma
+    ixm = (r-R)/sigma
+    dix_dr = 1.0/sigma
+    term10 = (10.0/sigma)*(pow(ixm, -11.0) - pow(ixp, -11.0))
+    term4  =  (4.0/sigma)*(pow(ixm, -5.0)  - pow(ixp, -5.0))
+    product_term_b = 4.0*eps*pi*(R/r) * (0.2*term10 - 0.5*h*term4)
+    return product_term_a + product_term_b
+    
+
+class InputError(Exception):
+    """ A generic exception object containing a string for error reporting.
+
+    """
+    def __init__(self, err_msg):
+        self.err_msg = err_msg
+    def __str__(self):
+        return self.err_msg
+    def __repr__(self):
+        return str(self)
+
+if len(sys.argv) < 8:
+    sys.stderr.write("Error: expected 7 arguments:\n"
+                     "\n"
+                     "Usage: "+sys.argv[0]+" epsilon sigma R h rmin rmax N\n\n")
+    sys.exit(-1)
+
+epsilon = float(sys.argv[1])
+sigma   = float(sys.argv[2])
+R       = float(sys.argv[3])
+h       = float(sys.argv[4])
+rmin    = float(sys.argv[5])
+rmax    = float(sys.argv[6])
+N       = int(sys.argv[7])
+
+subtract_Urcut = False
+if len(sys.argv) == 9:
+    subtract_Urcut = True
+rcut    = rmax
+
+for i in range(0,N):
+    r = rmin + i*(rmax-rmin)/(N-1)
+    U_r = U(r, epsilon, sigma, R, h) 
+    F_r = F(r, epsilon, sigma, R, h)
+    if subtract_Urcut:
+        U_r -= U(rcut, epsilon, sigma, R, h)
+        if (r >= rcut) or (i==N-1):
+            U_r = 0.0
+            F_r = 0.0
+    print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_dihedral_table.py b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_dihedral_table.py
new file mode 100755
index 0000000000..34c66418a8
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_dihedral_table.py
@@ -0,0 +1,67 @@
+#!/usr/bin/env python
+
+# Calculate a table of dihedral angle interactions used in the alpha-helix
+# and beta-sheet regions of the frustrated protein model described in
+#  provided in figure 8 of the supplemental materials section of:
+# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
+# Note that the "A" and "B" parameters were incorrectly reported to be 
+# 5.4*epsilon and 6.0*epsilon.  The values used were 5.6 and 6.0 epsilon.
+# The phiA and phiB values were 57.29577951308232 degrees (1 rad) 
+# and 180 degrees, respectively.  Both expA and expB were 6.0.
+#
+# To generate the table used for the alpha-helix (1 degree resolution) use this:
+#  ./calc_dihedral_table.py 6.0 57.29577951308232 6  5.6 180 6  0.0 359  360
+# To generate the table used for the beta-sheets (1 degree resolution) use this:
+#  ./calc_dihedral_table.py 5.6 57.29577951308232 6  6.0 180 6  0.0 359  360
+#
+# (If you're curious as to why I set the location of the minima at phi_alpha
+#  to 1.0 radians (57.2957795 degrees), there was no particularly good reason.
+#  I think the correct value turns out to be something closer to 50 degrees.)
+
+
+from math import *
+import sys
+
+
+# The previous version included the repulsive core term
+def U(phi, A, phiA, expA, B, phiB, expB, use_radians=False):
+    conv_units = pi/180.0
+    if use_radians:
+        conv_units = 1.0
+    termA = pow(cos(0.5*(phi-phiA)*conv_units), expA)
+    termB = pow(cos(0.5*(phi-phiB)*conv_units), expB)
+    return -A*termA - B*termB
+
+# The previous version included the repulsive core term
+def F(phi, A, phiA, expA, B, phiB, expB, use_radians=False):
+    conv_units = pi/180.0
+    if use_radians:
+        conv_units = 1.0
+    termA = (0.5*sin(0.5*(phi-phiA)*conv_units) * 
+             expA * pow(cos(0.5*(phi-phiA)*conv_units), expA-1.0))
+    termB = (0.5*sin(0.5*(phi-phiB)*conv_units) * 
+             expB * pow(cos(0.5*(phi-phiB)*conv_units), expB-1.0))
+    return -conv_units*(A*termA + B*termB)
+
+if len(sys.argv) != 10:
+    sys.stderr.write("Error: expected 9 arguments:\n"
+                     "\n"
+                     "Usage: "+sys.argv[0]+" A phiA expA B phiB expB phiMin phiMax N\n\n")
+    sys.exit(-1)
+
+A       = float(sys.argv[1])
+phiA    = float(sys.argv[2])
+expA    = float(sys.argv[3])
+B       = float(sys.argv[4])
+phiB    = float(sys.argv[5])
+expB    = float(sys.argv[6])
+phi_min = float(sys.argv[7])
+phi_max = float(sys.argv[8])
+N       =   int(sys.argv[9])
+
+for i in range(0,N):
+    phi = phi_min + i*(phi_max - phi_min)/(N-1)
+    U_phi = U(phi, A, phiA, expA, B, phiB, expB, use_radians=False)
+    F_phi = F(phi, A, phiA, expA, B, phiB, expB, use_radians=False)
+    print(str(i+1)+' '+str(phi)+' '+str(U_phi)+' '+str(F_phi))
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/minichaperone.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/minichaperone.lt
new file mode 100644
index 0000000000..1d37823b7a
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/minichaperone.lt
@@ -0,0 +1,41 @@
+# Here we define a trivial molecule containing only one particle.
+
+Minichaperone {
+
+  # atomID molID atomType charge   x  y  z
+
+  write("Data Atoms") {
+    $atom:C $mol @atom:C   0.0   0.0 0.0 0.0
+  }
+
+  write_once("Data Masses") {
+    @atom:C 100.0
+  }
+
+  write_once("In Settings") {
+    # If for some reason there are multiple chaperones present, 
+    # I assume that they interact repulsively (hence, L=0)
+
+    #            i     j        pairStyle                   eps sig K L
+
+    pair_coeff @atom:C @atom:C  lj/charmm/coul/charmm/inter 1.0 3.0 1 0
+
+    # Optional: define the atoms in the "chaperonins" group:
+    # (Defining a group for the chaperone makes it easy to immobilize it later.)
+
+    group chaperones type @atom:C
+  }
+
+  # Specify which pair_styles, and atom styles work well with 
+  # this model.  (Again this can be overridden later.)
+
+  write_once("In Init") {
+    units       lj
+    atom_style  full
+    pair_style  hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 8.0 9.0
+  }
+
+} # Minichaperone
+
+# We have not specified how this particle interacts with other particles
+# besides itself.  Later on you must do this.
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.lt
new file mode 100644
index 0000000000..8f8c37d08b
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.lt
@@ -0,0 +1,72 @@
+write_once("Data Boundary") {
+  0.0  80.0  xlo xhi
+  0.0  80.0  ylo yhi
+  0.0  80.0  zlo zhi
+}
+
+
+import "1beadFrustrated_variants.lt"
+import "minichaperone.lt"
+
+
+# Create 8 proteins and 8 chaperones (2x2x2 array):
+# NOTE: Below I create multiple proteins and multiple chaperones
+#       to see what would happen. (I suspect nothing good.  In the
+#       2006 paper, only 1 protein and 1 chaperone were present.)
+
+
+proteins   = new 1beadUnfolded [2].move(40,0,0)
+                               [2].move(0,40,0)
+                               [2].move(0,0,40)
+
+chaperones = new Minichaperone [2].move(40,0,0)
+                               [2].move(0,40,0)
+                               [2].move(0,0,40)
+
+proteins[*][*][*].move(20,20,20)  # to avoid overlap with the chaperones
+
+
+
+#    If you only want 1 protein and 1 chaperone
+#    then replace the lines above with:
+#
+# protein   = new 1beadMisfolded
+# chaperone = new Minichaperone
+
+
+
+
+
+# ---- Now define interactions between the atoms in the protein ----
+# ---- (named "B", "L", "N") and the atom which represents the  ----
+# ---- chaperone ("c").  These interactions are tabulated.      ----
+
+write_once("In Settings") {
+  pair_coeff @atom:Minichaperone/C @atom:1beadFrustrated/B  table  table_minichaperone_h=0.6.dat CH_H0.6
+  pair_coeff @atom:Minichaperone/C @atom:1beadFrustrated/L  table  table_minichaperone_h=0.dat   CH_H0
+  pair_coeff @atom:Minichaperone/C @atom:1beadFrustrated/N  table  table_minichaperone_h=0.dat   CH_H0
+}
+
+# Note: If you want purely repulsive spheres (crowding, h=0.0)
+#       instead of an attractive "hydrophobic" chaperone (h=0.6)
+#       then replace "table_minichaperone_h=0_6.dat CH_H0_6"
+#       with "table_minichaperone_h=0.dat CH_H0"
+#       (... or just use an ordinary Lennard-Jones interaction
+#            with sigma = 6.0 and epsilon near 0.0)
+
+
+# LAMMPS has many available force field styles (and atom styles).  Here we
+# select the ones which work well for the full combine system.  (This should 
+# override any settings made in "1beadFrustrated.lt" or "minichaperone.lt")
+
+
+write_once("In Init") {
+  units           lj
+  atom_style      full
+  bond_style      hybrid harmonic
+  angle_style     hybrid harmonic
+  dihedral_style  hybrid table spline 360
+  pair_style      hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 table spline 981
+  pair_modify     mix arithmetic
+  special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
+}
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_dihedral_frustrated.dat b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_dihedral_frustrated.dat
new file mode 100644
index 0000000000..d660fee308
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_dihedral_frustrated.dat
@@ -0,0 +1,735 @@
+# Table of the potential and its negative derivative for frustrated alpha helix
+# (Note: Derivatives are in units of energy/radians, not energy/degrees.)
+# ./calc_dihedral_table.py 6.0 57.29577951308232 6  5.6 180 6  0.0 359  360
+
+FRUSTRATED_ALPHA
+N 360 DEGREES
+
+1 0.0 -2.74081145103 0.0783990792662
+2 1.0 -2.81950869101 0.0789852583442
+3 2.0 -2.89876136749 0.0795096391909
+4 3.0 -2.97850675562 0.0799703813963
+5 4.0 -3.05868032959 0.0803657243943
+6 5.0 -3.13921584545 0.0806939935737
+7 6.0 -3.22004543014 0.0809536062381
+8 7.0 -3.30109967628 0.0811430773977
+9 8.0 -3.38230774267 0.0812610253741
+10 9.0 -3.46359746038 0.0813061772009
+11 10.0 -3.54489544401 0.0812773738039
+12 11.0 -3.62612720812 0.0811735749433
+13 12.0 -3.70721728841 0.0809938639029
+14 13.0 -3.78808936748 0.080737451911
+15 14.0 -3.86866640485 0.0804036822781
+16 15.0 -3.94887077101 0.0799920342374
+17 16.0 -4.02862438516 0.0795021264757
+18 17.0 -4.10784885622 0.0789337203415
+19 18.0 -4.18646562704 0.0782867227197
+20 19.0 -4.26439612115 0.0775611885609
+21 20.0 -4.34156189202 0.0767573230567
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+23 22.0 -4.49328703609 0.0749161804868
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+
+# Table of the potential and its negative derivative for frustrated beta sheet
+# (Note: Derivatives are in units of energy/radians, not energy/degrees.)
+#  ./calc_dihedral_table.py 5.6 57.29577951308232 6  6.0 180 6  0.0 359  360
+
+FRUSTRATED_BETA
+N 360 DEGREES
+
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diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.6.dat b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.6.dat
new file mode 100644
index 0000000000..d2b1ed3aaf
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.6.dat
@@ -0,0 +1,988 @@
+# Interaction between a chaperone wall and hydrophobic ("B") beads (h=0.6)
+# Generated using:
+# generate_tables/calc_chaperone_table.py 1.0 1.0 3.0 0.60 3.1 8.0 981 True
+
+CH_H0.6
+N 981 R 3.1 8.0
+
+1 3.1 24321971157.7 2.4400451019e+12
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+4 3.115 5983057175.03 5.22187648991e+11
+5 3.12 3902942155.05 3.26496996649e+11
+6 3.125 2590648415.38 2.0808159227e+11
+7 3.13 1747350825.1 1.34970444886e+11
+8 3.135 1196139798.89 88984974583.5
+9 3.14 830130182.341 59559787515.6
+10 3.145 583518174.975 40428507749.3
+11 3.15 415078797.287 27803974550.9
+12 3.155 298562827.719 19356989964.4
+13 3.16 217001769.743 13631486848.5
+14 3.165 159270305.159 9703243449.66
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+16 3.175 88149161.6455 5064988683.98
+17 3.18 66402860.1298 3710042118.5
+18 3.185 50409022.6215 2740737360.59
+19 3.19 38548170.6708 2041021063.98
+20 3.195 29683036.1074 1531572773.33
+21 3.2 23007502.8905 1157631256.92
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+23 3.21 14080149.2893 674921399.554
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+979 7.99 -2.05648617073e-05 -0.00206810960966
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+981 8.0 0.0 0.0
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.dat b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.dat
new file mode 100644
index 0000000000..82eaa7e158
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.dat
@@ -0,0 +1,989 @@
+# Interaction between a chaperone wall and hydrophilic ("L", "N") beads (h=0.0)
+# Generated using:
+# generate_tables/calc_chaperone_table.py 1.0 1.0 3.0 0.00 3.1 8.0 981 True
+
+CH_H0
+N 981 R 3.1 8.0
+
+1 3.1 24322007640.7 2.44004657299e+12
+2 3.105 14907558394.3 1.42456861215e+12
+3 3.11 9347035105.18 8.52735941633e+11
+4 3.115 5983077933.86 5.22188377701e+11
+5 3.12 3902959636.31 3.26497584961e+11
+6 3.125 2590663239.27 2.08082071378e+11
+7 3.13 1747363476.38 1.34970838198e+11
+8 3.135 1196150660.14 88985299862.7
+9 3.14 830139558.184 59560058382.9
+10 3.145 583526310.01 40428734750.9
+11 3.15 415085889.414 27804165925.8
+12 3.155 298569038.21 19357152203.7
+13 3.16 217007230.904 13631625105.8
+14 3.165 159275126.218 9703361847.17
+15 3.17 117981153.625 6977285889.84
+16 3.175 88152959.6539 5065076691.93
+17 3.18 66406248.0614 3710118471.36
+18 3.185 50412054.1061 2740803858.1
+19 3.19 38550891.1571 2041079190.29
+20 3.195 29685484.2812 1531623758.63
+21 3.2 23009711.8183 1157676125.86
+22 3.205 17947107.7408 881068391.885
+23 3.21 14081960.9175 674956471.214
+24 3.215 11112084.5698 520297467.685
+25 3.22 8816139.11379 403471527.483
+26 3.225 7030823.80219 314661158.279
+27 3.23 5634822.39381 246736805.049
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+29 3.24 3670317.94503 154062728.557
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+31 3.25 2432639.00923 98054064.6797
+32 3.255 1992545.82032 78751201.0309
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+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.min b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.min
new file mode 100644
index 0000000000..0cde82b1f5
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.min
@@ -0,0 +1,24 @@
+# -- Init section --
+
+include system.in.init
+
+# -- Atom definition section --
+
+read_data system.data
+
+# -- Settings Section --
+
+include system.in.settings
+
+# Optional: Make sure the pairwise energies look reasonable:
+pair_write 1 4 1001 r 4.05 8 test_chap-B.dat C-B 0 0
+pair_write 2 4 1001 r 4.05 8 test_chap-L.dat C-L 0 0
+pair_write 3 4 1001 r 4.05 8 test_chap-N.dat C-N 0 0
+
+# -- Run section --
+
+dump            1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
+
+minimize 1.0e-5 1.0e-7 500 2000
+
+write_data  system_after_min.data
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.nvt
new file mode 100644
index 0000000000..d28f48dd88
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.nvt
@@ -0,0 +1,46 @@
+# -- Init Section --
+
+include system.in.init
+
+# -- Atom Definition Section --
+
+# I you want to be careful, you can minimize the system first.  
+# (Try using "run.in.min" and uncomment the line below.)
+# read_data system_after_min.data
+
+read_data system.data
+
+# -- Settings Section --
+
+include system.in.settings
+
+# -- Run Section --
+
+
+timestep        0.025
+dump            1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz
+
+# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
+# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
+
+fix fxlan all langevin 0.25 0.25 1.0 48279
+fix fxnve all nve
+
+# Notes:
+# The temperature is in reduced units and is set to 0.25
+# which is the folding temperature for the frustrated protein
+# The inverse-damping-rate "damp" (which has units of time) is set to 1.0,
+# as it was in the paper.  (Hopefully folding times should be similar.)
+# (See http://lammps.sandia.gov/doc/fix_langevin.html)
+
+
+thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
+thermo_modify   norm no  #(report total energy not energy / num_atoms)
+thermo          5000     #(time interval for printing out "thermo" data)
+
+#restart         100000000  restart_nvt
+
+run		1000000000
+
+write_data  system_after_nvt.data
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/README.TXT
new file mode 100644
index 0000000000..77af3de15a
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/README.TXT
@@ -0,0 +1,29 @@
+# This directory demonstrates how to run a short simulation of 
+# the "frustrated" coarse-grained protein model used in:
+# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
+# (http://www.pnas.org/content/101/36/13192)
+#
+# During this short simulation (run_short_sim.nvt.in) the protein evolves 
+# from an unfolded initial conformation to a misfolded conformation.
+# (Visualize using VMD.  Note: It can take hundreds of millions of 
+#  timesteps to escape from this conformation and reach the folded state.)
+#
+# -------- REQUIREMENTS: ---------
+# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
+#   http://lammps.sandia.gov/doc/Section_start.html#start_3
+# 2) It also may require additional features and bug fixes for LAMMPS.
+#   be sure to download and copy the "additional_lammps_code" from 
+#   http://moltemplate.org     (upper-left corner menu)
+# 3) Unpack it
+# 4) copy the .cpp and .h files to the src folding of your lammps installation.
+# 5) Compile LAMMPS.
+
+-------------
+Instructions on how to build LAMMPS input files and 
+run a short simulation are provided in other README files.
+
+step 1)
+README_setup.sh
+
+step2)
+README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/README_run.sh
new file mode 100755
index 0000000000..99338c7708
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/README_run.sh
@@ -0,0 +1,21 @@
+# You would probably run lammps this way:
+#
+# lmp_ubuntu -i run.in.nvt
+
+# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer
+# to the input scripts & data files you created earlier when you ran moltemplate
+# system.in.init, system.in.settings, system.data
+
+
+# -----------------------------------
+
+LAMMPS_COMMAND="lmp_ubuntu"
+
+# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
+# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary.
+
+# Run lammps using the following 3 commands:
+
+"$LAMMPS_COMMAND" -i run.in.min              # minimize         (OPTIONAL)
+"$LAMMPS_COMMAND" -i run_short_sim.in.nvt    # production run
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/README_setup.sh
new file mode 100755
index 0000000000..df49f4384f
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/README_setup.sh
@@ -0,0 +1,24 @@
+# Use these commands to generate the LAMMPS input script and data file
+# (and other auxilliary files):
+
+
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+  # run moltemplate
+
+  moltemplate.sh -overlay-dihedrals system.lt
+
+  # This will generate various files with names ending in *.in* and *.data. 
+  # These files are the input files directly read by LAMMPS.  Move them to 
+  # the parent directory (or wherever you plan to run the simulation).
+
+  mv -f system.in* system.data ../
+  cp -r table*.dat ../
+
+  # Optional:
+  # The "./output_ttree/" directory is full of temporary files generated by 
+  # moltemplate.  They can be useful for debugging, but are usually thrown away.
+  rm -rf output_ttree/
+
+cd ../
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/README_visualize.txt
new file mode 100644
index 0000000000..019afc1444
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/README_visualize.txt
@@ -0,0 +1,87 @@
+
+ ------- To view a lammps trajectory in VMD --------
+
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.  
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu  Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+   topo readlammpsdata system.data full
+   animate write psf system.psf
+
+2) 
+
+Later, to Load a trajectory in VMD:
+
+  Start VMD
+  Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+  (Don't close the window yet.)
+ -Browse to select the trajectory file.
+  If necessary, for "file type" select: "LAMMPS Trajectory"
+  Load it.
+
+   ----  A note on trajectory format: -----
+If the trajectory is a DUMP file, then make sure the it contains the
+information you need for pbctools (see below.  I've been using this 
+command in my LAMMPS scripts to create the trajectories:
+
+  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
+
+It's a good idea to use an atom_style which supports molecule-ID numbers 
+so that you can assign a molecule-ID number to each atom.  (I think this 
+is needed to wrap atom coordinates without breaking molecules in half.)
+
+Of course, you don't have to save your trajectories in DUMP format, 
+(other formats like DCD work fine)  I just mention dump files 
+because these are the files I'm familiar with.
+
+3) -----  Wrap the coordinates to the unit cell
+          (without cutting the molecules in half)
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu  Extensions->Tk Console
+d) Try entering these commands:
+
+    pbc wrap -compound res -all
+    pbc box
+
+    ----- Optional ----
+    Sometimes the solvent or membrane obscures the view of the solute.
+    It can help to shift the location of the periodic boundary box 
+    To shift the box in the y direction (for example) do this:
+
+    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
+    pbc box -shiftcenterrel {0.0 0.15 0.0}
+
+    Distances are measured in units of box-length fractions, not Angstroms.
+
+    Alternately if you have a solute whose atoms are all of type 1, 
+    then you can also try this to center the box around it:
+
+    pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+4) 
+    You should check if your periodic boundary conditions are too small.
+    To do that:
+       select Graphics->Representations menu option
+       click on the "Periodic" tab, and 
+       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
+
+5) Optional: If you like, change the atom types in the PSF file so 
+   that VMD recognizes the atom types, use something like:
+
+sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
+sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
+sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
+
+(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/images/for_visualization/psf_file_created_by_topotools/system.psf
new file mode 100644
index 0000000000..c7f8572b29
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/images/for_visualization/psf_file_created_by_topotools/system.psf
@@ -0,0 +1,85 @@
+PSF
+
+       1 !NTITLE
+ REMARKS VMD generated structure x-plor psf file
+
+      27 !NATOM
+       1      1         2    2      0.000000        1.0000           0
+       2      1         1    1      0.000000        1.0000           0
+       3      1         2    2      0.000000        1.0000           0
+       4      1         1    1      0.000000        1.0000           0
+       5      1         2    2      0.000000        1.0000           0
+       6      1         1    1      0.000000        1.0000           0
+       7      1         3    3      0.000000        1.0000           0
+       8      1         3    3      0.000000        1.0000           0
+       9      1         1    1      0.000000        1.0000           0
+      10      1         2    2      0.000000        1.0000           0
+      11      1         1    1      0.000000        1.0000           0
+      12      1         2    2      0.000000        1.0000           0
+      13      1         1    1      0.000000        1.0000           0
+      14      1         2    2      0.000000        1.0000           0
+      15      1         3    3      0.000000        1.0000           0
+      16      1         3    3      0.000000        1.0000           0
+      17      1         3    3      0.000000        1.0000           0
+      18      1         1    1      0.000000        1.0000           0
+      19      1         1    1      0.000000        1.0000           0
+      20      1         2    2      0.000000        1.0000           0
+      21      1         2    2      0.000000        1.0000           0
+      22      1         1    1      0.000000        1.0000           0
+      23      1         1    1      0.000000        1.0000           0
+      24      1         2    2      0.000000        1.0000           0
+      25      1         2    2      0.000000        1.0000           0
+      26      1         1    1      0.000000        1.0000           0
+      27      1         2    2      0.000000        1.0000           0
+
+      26 !NBOND: bonds
+       1       2       2       3       3       4       4       5
+       5       6       6       7       7       8       8       9
+       9      10      10      11      11      12      12      13
+      13      14      14      15      15      16      16      17
+      17      18      18      19      19      20      20      21
+      21      22      22      23      23      24      24      25
+      25      26      26      27
+
+      25 !NTHETA: angles
+      13      14      15       7       8       9       6       7       8
+      16      17      18      15      16      17       2       3       4
+       4       5       6       9      10      11      11      12      13
+      14      15      16       1       2       3       3       4       5
+      10      11      12      12      13      14      25      26      27
+       5       6       7       8       9      10      17      18      19
+      18      19      20      22      23      24      21      22      23
+      19      20      21      20      21      22      23      24      25
+      24      25      26
+
+      19 !NPHI: dihedrals
+       1       2       3       4       2       3       4       5
+       3       4       5       6       4       5       6       7
+       8       9      10      11       9      10      11      12
+      10      11      12      13      11      12      13      14
+      12      13      14      15      15      16      17      18
+      16      17      18      19      17      18      19      20
+      18      19      20      21      19      20      21      22
+      20      21      22      23      21      22      23      24
+      22      23      24      25      23      24      25      26
+      24      25      26      27
+
+       0 !NIMPHI: impropers
+
+
+       0 !NDON: donors
+
+
+       0 !NACC: acceptors
+
+
+       0 !NNB
+
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0
+
+       1       0 !NGRP
+       0       0       0
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/images/initial_conformation_t=0tau.jpg b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/images/initial_conformation_t=0tau.jpg
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diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated.lt
new file mode 100644
index 0000000000..074b55c735
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated.lt
@@ -0,0 +1,216 @@
+# This file defines the "frustrated" coarse-grained protein model used in:
+# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
+# (http://www.pnas.org/content/101/36/13192)
+
+
+1beadFrustrated {
+
+  # There are 3 atom types (referred to above as B, L, and N)
+  # Define their masses:
+
+  write_once("Data Masses") {
+    @atom:B   1.0
+    @atom:L   1.0
+    @atom:N   1.0
+  }
+
+  #  AtomID  MoleculeID  AtomType  Charge  X        Y         Z
+
+  write("Data Atoms") {
+    $atom:a1  $mol  @atom:L  0.0   -0.92636654 -1.8409904 -2.1482679
+    $atom:a2  $mol  @atom:B  0.0   -0.57313354 -1.0670787 -1.6182341
+    $atom:a3  $mol  @atom:L  0.0   -0.85707399 -1.2358703 -0.69350966
+    $atom:a4  $mol  @atom:B  0.0   -0.44231274 -0.4584993 -0.23418709
+    $atom:a5  $mol  @atom:L  0.0   -0.75081182 -0.62868078 0.69786737
+    $atom:a6  $mol  @atom:B  0.0   -0.36201977 0.11619615 1.2249098
+    $atom:a7  $mol  @atom:N  0.0   -0.63708237 -0.15973084 2.1723919
+    $atom:a8  $mol  @atom:N  0.0   0.20516047 0.10417157 2.624901
+    $atom:a9  $mol  @atom:B  0.0   0.57223743 0.44728103 1.7695617
+    $atom:a10 $mol  @atom:L  0.0   0.77646279 -0.40630393 1.3168043
+    $atom:a11 $mol  @atom:B  0.0   0.45475664 -0.2077937 0.40045721
+    $atom:a12 $mol  @atom:L  0.0   0.72712495 -1.0397637 -0.087614951
+    $atom:a13 $mol  @atom:B  0.0   0.36971183 -0.85840501 -0.9933019
+    $atom:a14 $mol  @atom:L  0.0   0.74784336 -1.5700415 -1.5859217
+    $atom:a15 $mol  @atom:N  0.0   0.43423905 -1.2758917 -2.4853429
+    $atom:a16 $mol  @atom:N  0.0   0.70583191 -0.30726921 -2.4987711
+    $atom:a17 $mol  @atom:N  0.0   -0.091688915 0.23323014 -2.2051358
+    $atom:a18 $mol  @atom:B  0.0   -0.34243283 -0.035822049 -1.2644719
+    $atom:a19 $mol  @atom:B  0.0   0.41961247 0.18475451 -0.65971014
+    $atom:a20 $mol  @atom:L  0.0   0.51968465 1.1546791 -0.77877053
+    $atom:a21 $mol  @atom:L  0.0   -0.40827985 1.2765273 -0.52550748
+    $atom:a22 $mol  @atom:B  0.0   -0.368141 0.58090904 0.19152224
+    $atom:a23 $mol  @atom:B  0.0   0.40327249 0.86101769 0.7336255
+    $atom:a24 $mol  @atom:L  0.0   0.22707289 1.8326235 0.89673346
+    $atom:a25 $mol  @atom:L  0.0   -0.66500182 1.7285809 1.2783166
+    $atom:a26 $mol  @atom:B  0.0   -0.39205603 1.0475436 1.9328097
+    $atom:a27 $mol  @atom:L  0.0   0.25339027 1.5246265 2.5388463
+  }
+
+  # bond-ID   bond-Type      atom-ID  atom-ID
+
+  write("Data Bonds") {
+    $bond:b1 @bond:backbone  $atom:a1 $atom:a2
+    $bond:b2 @bond:backbone  $atom:a2 $atom:a3
+    $bond:b3 @bond:backbone  $atom:a3 $atom:a4
+    $bond:b4 @bond:backbone  $atom:a4 $atom:a5
+    $bond:b5 @bond:backbone  $atom:a5 $atom:a6
+    $bond:b6 @bond:backbone  $atom:a6 $atom:a7
+    $bond:b7 @bond:backbone  $atom:a7 $atom:a8
+    $bond:b8 @bond:backbone  $atom:a8 $atom:a9
+    $bond:b9 @bond:backbone  $atom:a9 $atom:a10
+    $bond:b10 @bond:backbone  $atom:a10 $atom:a11
+    $bond:b11 @bond:backbone  $atom:a11 $atom:a12
+    $bond:b12 @bond:backbone  $atom:a12 $atom:a13
+    $bond:b13 @bond:backbone  $atom:a13 $atom:a14
+    $bond:b14 @bond:backbone  $atom:a14 $atom:a15
+    $bond:b15 @bond:backbone  $atom:a15 $atom:a16
+    $bond:b16 @bond:backbone  $atom:a16 $atom:a17
+    $bond:b17 @bond:backbone  $atom:a17 $atom:a18
+    $bond:b18 @bond:backbone  $atom:a18 $atom:a19
+    $bond:b19 @bond:backbone  $atom:a19 $atom:a20
+    $bond:b20 @bond:backbone  $atom:a20 $atom:a21
+    $bond:b21 @bond:backbone  $atom:a21 $atom:a22
+    $bond:b22 @bond:backbone  $atom:a22 $atom:a23
+    $bond:b23 @bond:backbone  $atom:a23 $atom:a24
+    $bond:b24 @bond:backbone  $atom:a24 $atom:a25
+    $bond:b25 @bond:backbone  $atom:a25 $atom:a26
+    $bond:b26 @bond:backbone  $atom:a26 $atom:a27
+  }
+
+  # (3-body) Angles are specified below
+
+  # (4-body) Dihedrals must be defined explicitly for every quartet of atoms.
+  #          (These interactions are not determined by atom type.)
+
+  # dihedral-ID   dihedral-Type    atom-ID  atom-ID  atom-ID  atom-ID
+
+  write("Data Dihedrals") {
+
+    $dihedral:d1  @dihedral:beta  $atom:a1 $atom:a2 $atom:a3 $atom:a4
+    $dihedral:d2  @dihedral:beta  $atom:a2 $atom:a3 $atom:a4 $atom:a5
+    $dihedral:d3  @dihedral:beta  $atom:a3 $atom:a4 $atom:a5 $atom:a6
+    $dihedral:d4  @dihedral:beta  $atom:a4 $atom:a5 $atom:a6 $atom:a7
+
+    #    Dihedral angle forces in the turn regions were switched off
+    #    (in this model) so just I comment them out (and \ the variable names).
+    # \$dihedral:d5  \@dihedral:turn  $atom:a5 $atom:a6 $atom:a7 $atom:a8
+    # \$dihedral:d6  \@dihedral:turn  $atom:a6 $atom:a7 $atom:a8 $atom:a9
+    # \$dihedral:d7  \@dihedral:turn  $atom:a7 $atom:a8 $atom:a9 $atom:a10
+
+    $dihedral:d8  @dihedral:beta  $atom:a8 $atom:a9 $atom:a10 $atom:a11
+    $dihedral:d9  @dihedral:beta  $atom:a9 $atom:a10 $atom:a11 $atom:a12
+    $dihedral:d10  @dihedral:beta  $atom:a10 $atom:a11 $atom:a12 $atom:a13
+    $dihedral:d11  @dihedral:beta  $atom:a11 $atom:a12 $atom:a13 $atom:a14
+    $dihedral:d12  @dihedral:beta  $atom:a12 $atom:a13 $atom:a14 $atom:a15
+
+    #    Dihedral angle forces in the turn regions were switched off
+    #    (in this model) so just I comment them out (and \ the variable names).
+    # \$dihedral:d13  \@dihedral:turn  $atom:a13 $atom:a14 $atom:a15 $atom:a16
+    # \$dihedral:d14  \@dihedral:turn  $atom:a14 $atom:a15 $atom:a16 $atom:a17
+
+    $dihedral:d15  @dihedral:alpha  $atom:a15 $atom:a16 $atom:a17 $atom:a18
+    $dihedral:d16  @dihedral:alpha  $atom:a16 $atom:a17 $atom:a18 $atom:a19
+    $dihedral:d17  @dihedral:alpha  $atom:a17 $atom:a18 $atom:a19 $atom:a20
+    $dihedral:d18  @dihedral:alpha  $atom:a18 $atom:a19 $atom:a20 $atom:a21
+    $dihedral:d19  @dihedral:alpha  $atom:a19 $atom:a20 $atom:a21 $atom:a22
+    $dihedral:d20  @dihedral:alpha  $atom:a20 $atom:a21 $atom:a22 $atom:a23
+    $dihedral:d21  @dihedral:alpha  $atom:a21 $atom:a22 $atom:a23 $atom:a24
+    $dihedral:d22  @dihedral:alpha  $atom:a22 $atom:a23 $atom:a24 $atom:a25
+    $dihedral:d23  @dihedral:alpha  $atom:a23 $atom:a24 $atom:a25 $atom:a26
+    $dihedral:d24  @dihedral:alpha  $atom:a24 $atom:a25 $atom:a26 $atom:a27
+  }
+
+  # All consecutively bonded triplets of atoms same 3-body bond-angle 
+  # interaction parameters.  Of coarse, we could specify them all explicitly
+  # (as we did for the dihedrals above), but I wanted to show how to specify
+  # angles by atom type instead.  (You can do this for dihedrals & impropers
+  # also.)
+
+  #     angle-Type     atom-Type  atom-Type  atom-Type   bond-Type bond-Type
+
+  write_once("Data Angles By Type") {
+    @angle:backbone @atom:* @atom:* @atom:*  @bond:* @bond:*
+  }
+
+  # (The "*" is a wildcard character.  I use "*" to denote any atom-type or
+  #  bond-type which is defined within the current namespace: 1beadFrustrated)
+
+
+  # 2-body (non-bonded) interactions:
+  #
+  #   Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6)
+  #
+  #              i       j           pairstylename             eps      sig K L
+  #
+  write_once("In Settings") {
+    pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0          1.0 1 -1
+    pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0
+    pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0
+    pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1
+    pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25         1.0 1 0
+    pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0
+  }
+
+
+  # 2-body (bonded) interactions:
+  #
+  #   Ubond(r) = (k/2)*(r-0)^2
+  #
+  #   The corresponding command is:
+  #
+  #                  bond-Type   bondstylename     k    r0
+
+  write_once("In Settings") {
+    bond_coeff     @bond:backbone   harmonic    100.0  1.0
+  }
+
+  # 3-body interactions in this example are listed by atomType and bondType
+  # The atomIDs involved are determined automatically.  The forumula used is:
+  #
+  # Uangle(theta) = (k/2)*(theta-theta0)^2   
+  #     (k in kcal/mol/rad^2, theta0 in degrees)
+  #
+  #                 angle-Type   anglestylename    k         theta0
+
+  write_once("In Settings") {
+    angle_coeff    @angle:backbone  harmonic   13.3333333333  105.0
+  }
+
+
+  # We use tabular dihedral potentials to implement the dihedral forces.
+  # (Actually there is a way to use Fourier series, using multiple charmm 
+  #  style dihedral interactions, but it's slower and messier.)
+
+  write_once("In Settings") {
+    #                              style           file                 keyword
+    dihedral_coeff @dihedral:alpha table  table_dihedral_frustrated.dat FRUSTRATED_ALPHA
+    dihedral_coeff @dihedral:beta  table  table_dihedral_frustrated.dat FRUSTRATED_BETA
+    # No need to specify dihedral interactions in the turn regions. (none exist)
+  }
+
+  write_once("In Settings") {
+    # Optional: define the atoms in the "proteins" group
+    group proteins type @atom:B
+    group proteins type @atom:L
+    group proteins type @atom:N
+  }
+
+  # LAMMPS has many available force field styles (and atom styles). 
+  # Here, we pick the ones which work well for this molecular model:
+
+  write_once("In Init") {
+    # --- Default options for the "1BeadFrustrated" protein model ---
+    # ---            (These can be overridden later.)             ---
+    units           lj
+    atom_style      full
+    bond_style      hybrid harmonic
+    angle_style     hybrid harmonic
+    dihedral_style  hybrid table spline 360
+    pair_style      hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0
+    pair_modify     mix arithmetic
+    special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
+  }
+
+} # 1beadFrustrated
+
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated_variants.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated_variants.lt
new file mode 100644
index 0000000000..54e2de4376
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated_variants.lt
@@ -0,0 +1,85 @@
+import "1beadFrustrated.lt"
+
+
+# Alternate starting conformation (same molecule):
+
+
+1beadMisfolded inherits 1beadFrustrated {
+
+  # This molecule "inherits" all of its features from "1beadFrustrated".
+  # Here we override the atomic positions with new coordinates:
+
+  #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
+
+  write("Data Atoms") {
+    $atom:a1   $mol   @atom:L    0.0   -0.69801399 -0.22114168 -1.9464876
+    $atom:a2   $mol   @atom:B    0.0   -0.40921658 -0.027063664 -1.0033251
+    $atom:a3   $mol   @atom:L    0.0   0.10259348 0.80836418 -1.0737085
+    $atom:a4   $mol   @atom:B    0.0   0.25857916 1.0054984 -0.11621451
+    $atom:a5   $mol   @atom:L    0.0   0.8258629 1.8325549 -0.18529135
+    $atom:a6   $mol   @atom:B    0.0   0.91366257 2.1950317 0.74175977
+    $atom:a7   $mol   @atom:N    0.0   1.4399539 1.554238 1.2994409
+    $atom:a8   $mol   @atom:N    0.0   0.73372573 1.0161012 1.7397275
+    $atom:a9   $mol   @atom:B    0.0   0.26608782 0.65302497 0.94353938
+    $atom:a10  $mol   @atom:L    0.0   0.97442305 0.13574211 0.50586398
+    $atom:a11  $mol   @atom:B    0.0   0.35889617 -0.18247555 -0.1764186
+    $atom:a12  $mol   @atom:L    0.0   0.87151735 -0.77260824 -0.75240916
+    $atom:a13  $mol   @atom:B    0.0   0.047726486 -1.0530682 -1.1902704
+    $atom:a14  $mol   @atom:L    0.0   0.34530697 -1.7476773 -1.8393331
+    $atom:a15  $mol   @atom:N    0.0   0.65865186 -2.45948 -1.2167056
+    $atom:a16  $mol   @atom:N    0.0   -0.16534524 -2.6219442 -0.67112167
+    $atom:a17  $mol   @atom:N    0.0   -0.010590421 -2.2445242 0.24748633
+    $atom:a18  $mol   @atom:B    0.0   0.18135771 -1.2564919 0.1767523
+    $atom:a19  $mol   @atom:B    0.0   -0.57472665 -0.82852797 -0.27027791
+    $atom:a20  $mol   @atom:L    0.0   -1.3967448 -1.0516787 0.24247346
+    $atom:a21  $mol   @atom:L    0.0   -1.003428 -0.85642681 1.1107555
+    $atom:a22  $mol   @atom:B    0.0   -0.25156735 -0.3182346 0.74262946
+    $atom:a23  $mol   @atom:B    0.0   -0.61751956 0.30115562 0.070426493
+    $atom:a24  $mol   @atom:L    0.0   -1.3347934 0.83310182 0.52625934
+    $atom:a25  $mol   @atom:L    0.0   -0.83315257 1.270904 1.2564086
+    $atom:a26  $mol   @atom:B    0.0   -0.10469759 1.6988523 0.72597181
+    $atom:a27  $mol   @atom:L    0.0   -0.57854905 2.3367737 0.11206868
+  }
+
+} # 1beadMisfolded
+
+
+1beadUnfolded inherits 1beadFrustrated {
+
+  # This molecule "inherits" all of its features from "1beadFrustrated"
+  # Here we override the atomic positions with new coordinates:
+
+  #  AtomID MoleculeID AtomType Charge   X        Y         Z
+
+  write('Data Atoms') {
+    $atom:a1   $mol   @atom:L    0.0    -2.4      1.7      -0.0
+    $atom:a2   $mol   @atom:B    0.0    -1.8      1.7       0.8
+    $atom:a3   $mol   @atom:L    0.0    -1.2      2.5       0.8
+    $atom:a4   $mol   @atom:B    0.0    -0.6      2.5      -0.0
+    $atom:a5   $mol   @atom:L    0.0     0.0      1.7      -0.0
+    $atom:a6   $mol   @atom:B    0.0     0.6      1.7       0.8
+    $atom:a7   $mol   @atom:N    0.0     1.2      2.5       0.8
+    $atom:a8   $mol   @atom:N    0.0     1.8      2.5      -0.0
+    $atom:a9   $mol   @atom:B    0.0     2.4      1.7      -0.0
+    $atom:a10  $mol   @atom:L    0.0     3.0      1.7      -0.8
+    $atom:a11  $mol   @atom:B    0.0     3.0      0.7      -0.8
+    $atom:a12  $mol   @atom:L    0.0     3.0      0.1      -0.0
+    $atom:a13  $mol   @atom:B    0.0     3.8     -0.5      -0.0
+    $atom:a14  $mol   @atom:L    0.0     3.8     -1.1      -0.8
+    $atom:a15  $mol   @atom:N    0.0     3.0     -1.7      -0.8
+    $atom:a16  $mol   @atom:N    0.0     3.0     -1.7       0.2
+    $atom:a17  $mol   @atom:N    0.0     2.4     -2.5       0.2
+    $atom:a18  $mol   @atom:B    0.0     1.8     -2.5      -0.6
+    $atom:a19  $mol   @atom:B    0.0     1.2     -1.7      -0.6
+    $atom:a20  $mol   @atom:L    0.0     0.6     -1.7       0.2
+    $atom:a21  $mol   @atom:L    0.0    -0.0     -2.5       0.2
+    $atom:a22  $mol   @atom:B    0.0    -0.6     -2.5      -0.6
+    $atom:a23  $mol   @atom:B    0.0    -1.2     -1.7      -0.6
+    $atom:a24  $mol   @atom:L    0.0    -1.8     -1.7       0.2
+    $atom:a25  $mol   @atom:L    0.0    -2.4     -2.5       0.2
+    $atom:a26  $mol   @atom:B    0.0    -3.0     -2.5      -0.6
+    $atom:a27  $mol   @atom:L    0.0    -3.6     -1.7      -0.6
+  }
+
+} # 1beadUnfolded
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/generate_tables/calc_dihedral_table.py b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/generate_tables/calc_dihedral_table.py
new file mode 100755
index 0000000000..34c66418a8
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/generate_tables/calc_dihedral_table.py
@@ -0,0 +1,67 @@
+#!/usr/bin/env python
+
+# Calculate a table of dihedral angle interactions used in the alpha-helix
+# and beta-sheet regions of the frustrated protein model described in
+#  provided in figure 8 of the supplemental materials section of:
+# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
+# Note that the "A" and "B" parameters were incorrectly reported to be 
+# 5.4*epsilon and 6.0*epsilon.  The values used were 5.6 and 6.0 epsilon.
+# The phiA and phiB values were 57.29577951308232 degrees (1 rad) 
+# and 180 degrees, respectively.  Both expA and expB were 6.0.
+#
+# To generate the table used for the alpha-helix (1 degree resolution) use this:
+#  ./calc_dihedral_table.py 6.0 57.29577951308232 6  5.6 180 6  0.0 359  360
+# To generate the table used for the beta-sheets (1 degree resolution) use this:
+#  ./calc_dihedral_table.py 5.6 57.29577951308232 6  6.0 180 6  0.0 359  360
+#
+# (If you're curious as to why I set the location of the minima at phi_alpha
+#  to 1.0 radians (57.2957795 degrees), there was no particularly good reason.
+#  I think the correct value turns out to be something closer to 50 degrees.)
+
+
+from math import *
+import sys
+
+
+# The previous version included the repulsive core term
+def U(phi, A, phiA, expA, B, phiB, expB, use_radians=False):
+    conv_units = pi/180.0
+    if use_radians:
+        conv_units = 1.0
+    termA = pow(cos(0.5*(phi-phiA)*conv_units), expA)
+    termB = pow(cos(0.5*(phi-phiB)*conv_units), expB)
+    return -A*termA - B*termB
+
+# The previous version included the repulsive core term
+def F(phi, A, phiA, expA, B, phiB, expB, use_radians=False):
+    conv_units = pi/180.0
+    if use_radians:
+        conv_units = 1.0
+    termA = (0.5*sin(0.5*(phi-phiA)*conv_units) * 
+             expA * pow(cos(0.5*(phi-phiA)*conv_units), expA-1.0))
+    termB = (0.5*sin(0.5*(phi-phiB)*conv_units) * 
+             expB * pow(cos(0.5*(phi-phiB)*conv_units), expB-1.0))
+    return -conv_units*(A*termA + B*termB)
+
+if len(sys.argv) != 10:
+    sys.stderr.write("Error: expected 9 arguments:\n"
+                     "\n"
+                     "Usage: "+sys.argv[0]+" A phiA expA B phiB expB phiMin phiMax N\n\n")
+    sys.exit(-1)
+
+A       = float(sys.argv[1])
+phiA    = float(sys.argv[2])
+expA    = float(sys.argv[3])
+B       = float(sys.argv[4])
+phiB    = float(sys.argv[5])
+expB    = float(sys.argv[6])
+phi_min = float(sys.argv[7])
+phi_max = float(sys.argv[8])
+N       =   int(sys.argv[9])
+
+for i in range(0,N):
+    phi = phi_min + i*(phi_max - phi_min)/(N-1)
+    U_phi = U(phi, A, phiA, expA, B, phiB, expB, use_radians=False)
+    F_phi = F(phi, A, phiA, expA, B, phiB, expB, use_radians=False)
+    print(str(i+1)+' '+str(phi)+' '+str(U_phi)+' '+str(F_phi))
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/system.lt
new file mode 100644
index 0000000000..a27595559e
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/system.lt
@@ -0,0 +1,20 @@
+import "1beadFrustrated_variants.lt"
+
+
+protein  =  new 1beadUnfolded
+
+
+
+# Note: The protein begins in an "Unfolded" conformation.  If instead
+#       you want it to begin in the folded or misfolded conformations use:
+# protein  =  new 1beadFrustrated   # or
+# protein  =  new 1beadMisfolded
+
+
+
+# ("27.0" is the length of the protein when maximally extended)
+write_once("Data Boundary") {
+  0.0  27.0  xlo xhi
+  0.0  27.0  ylo yhi
+  0.0  27.0  zlo zhi
+}
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/table_dihedral_frustrated.dat b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/table_dihedral_frustrated.dat
new file mode 100644
index 0000000000..d660fee308
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/table_dihedral_frustrated.dat
@@ -0,0 +1,735 @@
+# Table of the potential and its negative derivative for frustrated alpha helix
+# (Note: Derivatives are in units of energy/radians, not energy/degrees.)
+# ./calc_dihedral_table.py 6.0 57.29577951308232 6  5.6 180 6  0.0 359  360
+
+FRUSTRATED_ALPHA
+N 360 DEGREES
+
+1 0.0 -2.74081145103 0.0783990792662
+2 1.0 -2.81950869101 0.0789852583442
+3 2.0 -2.89876136749 0.0795096391909
+4 3.0 -2.97850675562 0.0799703813963
+5 4.0 -3.05868032959 0.0803657243943
+6 5.0 -3.13921584545 0.0806939935737
+7 6.0 -3.22004543014 0.0809536062381
+8 7.0 -3.30109967628 0.0811430773977
+9 8.0 -3.38230774267 0.0812610253741
+10 9.0 -3.46359746038 0.0813061772009
+11 10.0 -3.54489544401 0.0812773738039
+12 11.0 -3.62612720812 0.0811735749433
+13 12.0 -3.70721728841 0.0809938639029
+14 13.0 -3.78808936748 0.080737451911
+15 14.0 -3.86866640485 0.0804036822781
+16 15.0 -3.94887077101 0.0799920342374
+17 16.0 -4.02862438516 0.0795021264757
+18 17.0 -4.10784885622 0.0789337203415
+19 18.0 -4.18646562704 0.0782867227197
+20 19.0 -4.26439612115 0.0775611885609
+21 20.0 -4.34156189202 0.0767573230567
+22 21.0 -4.41788477419 0.0758754834523
+23 22.0 -4.49328703609 0.0749161804868
+24 23.0 -4.56769153408 0.0738800794563
+25 24.0 -4.64102186743 0.0727680008923
+26 25.0 -4.71320253365 0.0715809208518
+27 26.0 -4.78415908407 0.0703199708131
+28 27.0 -4.85381827903 0.0689864371778
+29 28.0 -4.92210824234 0.067581760373
+30 29.0 -4.98895861476 0.0661075335571
+31 30.0 -5.05430070586 0.0645655009259
+32 31.0 -5.11806764409 0.0629575556235
+33 32.0 -5.18019452449 0.061285737258
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+
+# Table of the potential and its negative derivative for frustrated beta sheet
+# (Note: Derivatives are in units of energy/radians, not energy/degrees.)
+#  ./calc_dihedral_table.py 5.6 57.29577951308232 6  6.0 180 6  0.0 359  360
+
+FRUSTRATED_BETA
+N 360 DEGREES
+
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diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/run.in.min b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/run.in.min
new file mode 100644
index 0000000000..8eb3a03cbb
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/run.in.min
@@ -0,0 +1,19 @@
+# -- Init section --
+
+include system.in.init
+
+# -- Atom definition section --
+
+read_data system.data
+
+# -- Settings Section --
+
+include system.in.settings
+
+# -- Run section --
+
+dump            1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
+
+minimize 1.0e-5 1.0e-7 500 2000
+
+write_data  system_after_min.data
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/run_short_sim.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/run_short_sim.in.nvt
new file mode 100644
index 0000000000..185d03cf15
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/run_short_sim.in.nvt
@@ -0,0 +1,50 @@
+# -- Init Section --
+
+include system.in.init
+
+# -- Atom Definition Section --
+
+# I you want to be careful, you can minimize the system first.  
+# (Try using "run.in.min" and uncomment line below.)
+# read_data system_after_min.data
+
+read_data system.data
+
+# -- Settings Section --
+
+include system.in.settings
+
+# -- Run Section --
+
+
+timestep        0.025
+dump            1 all custom 50 traj_nvt.lammpstrj id mol type x y z ix iy iz
+
+# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
+# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
+
+# Keep the chaperonin fixed.  Only let the protein move.
+
+fix fxlan proteins langevin 0.25 0.25 1.0 48279
+fix fxnve proteins nve
+
+# Notes:
+# The temperature is in reduced units and is set to 0.25
+# which is the folding temperature for the frustrated protein
+# The inverse-damping-rate "damp" (which has units of time) is set to 1.0,
+# as it was in the paper.  (Hopefully folding times should be similar.)
+# (See http://lammps.sandia.gov/doc/fix_langevin.html)
+
+
+thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
+thermo_modify   norm no  #(report total energy not energy / num_atoms)
+thermo          50      #(time interval for printing out "thermo" data)
+
+#restart         100000000  restart_nvt
+
+# Just run it long enough for it to collapse (not fold)
+# (If you need to run it longer, then dump trajectory data less frequently.)
+run		50000
+
+write_data  system_after_nvt.data
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README.TXT
new file mode 100644
index 0000000000..5da41b9a8b
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README.TXT
@@ -0,0 +1,32 @@
+# This directory demonstrates how to run a short simulation of 
+# the "unfrustrated" coarse-grained protein model used in:
+# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
+# (http://www.pnas.org/content/101/36/13192)
+#
+# In this example, the protein is placed inside a repulsive sphere
+# of radius 6.0 sigma which confines its motion.
+# (This sphere is sometimes called the "chaperonin", because
+#  we were using it to model the crude behavior of a chaperonin cavity.)
+#
+# During this short simulation (run.in.nvt) the protein evolves 
+# from an unfolded initial conformation to the folded state.
+#
+# -------- REQUIREMENTS: ---------
+# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
+#   http://lammps.sandia.gov/doc/Section_start.html#start_3
+# 2) It also may require additional features and bug fixes for LAMMPS.
+#   be sure to download and copy the "additional_lammps_code" from 
+#   http://moltemplate.org     (upper-left corner menu)
+# 3) Unpack it
+# 4) copy the .cpp and .h files to the src folding of your lammps installation.
+# 5) Compile LAMMPS.
+
+-------------
+Instructions on how to build LAMMPS input files and 
+run a short simulation are provided in other README files.
+
+step 1)
+README_setup.sh
+
+step2)
+README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_run.sh
new file mode 100755
index 0000000000..45bd2d451d
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_run.sh
@@ -0,0 +1,31 @@
+# You would probably run lammps this way:
+#
+# lmp_ubuntu -i run.in.nvt
+
+# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer
+# to the input scripts & data files you created earlier when you ran moltemplate
+# system.in.init, system.in.settings, system.data
+
+
+
+
+# -----------------------------------
+
+
+
+LAMMPS_COMMAND="lmp_ubuntu"
+
+# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
+# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary.
+
+# Run lammps using the following 3 commands:
+
+"$LAMMPS_COMMAND" -i run.in.min    # minimize         (OPTIONAL)
+"$LAMMPS_COMMAND" -i run.in.nvt    # production run
+
+# Alternately, if you have MPI installed, try something like this:
+
+#NUMPROCS=4
+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min    # minimize  (OPTIONAL)
+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt    # production run
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_setup.sh
new file mode 100755
index 0000000000..df49f4384f
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_setup.sh
@@ -0,0 +1,24 @@
+# Use these commands to generate the LAMMPS input script and data file
+# (and other auxilliary files):
+
+
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+  # run moltemplate
+
+  moltemplate.sh -overlay-dihedrals system.lt
+
+  # This will generate various files with names ending in *.in* and *.data. 
+  # These files are the input files directly read by LAMMPS.  Move them to 
+  # the parent directory (or wherever you plan to run the simulation).
+
+  mv -f system.in* system.data ../
+  cp -r table*.dat ../
+
+  # Optional:
+  # The "./output_ttree/" directory is full of temporary files generated by 
+  # moltemplate.  They can be useful for debugging, but are usually thrown away.
+  rm -rf output_ttree/
+
+cd ../
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_visualize.txt
new file mode 100644
index 0000000000..019afc1444
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_visualize.txt
@@ -0,0 +1,87 @@
+
+ ------- To view a lammps trajectory in VMD --------
+
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.  
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu  Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+   topo readlammpsdata system.data full
+   animate write psf system.psf
+
+2) 
+
+Later, to Load a trajectory in VMD:
+
+  Start VMD
+  Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+  (Don't close the window yet.)
+ -Browse to select the trajectory file.
+  If necessary, for "file type" select: "LAMMPS Trajectory"
+  Load it.
+
+   ----  A note on trajectory format: -----
+If the trajectory is a DUMP file, then make sure the it contains the
+information you need for pbctools (see below.  I've been using this 
+command in my LAMMPS scripts to create the trajectories:
+
+  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
+
+It's a good idea to use an atom_style which supports molecule-ID numbers 
+so that you can assign a molecule-ID number to each atom.  (I think this 
+is needed to wrap atom coordinates without breaking molecules in half.)
+
+Of course, you don't have to save your trajectories in DUMP format, 
+(other formats like DCD work fine)  I just mention dump files 
+because these are the files I'm familiar with.
+
+3) -----  Wrap the coordinates to the unit cell
+          (without cutting the molecules in half)
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu  Extensions->Tk Console
+d) Try entering these commands:
+
+    pbc wrap -compound res -all
+    pbc box
+
+    ----- Optional ----
+    Sometimes the solvent or membrane obscures the view of the solute.
+    It can help to shift the location of the periodic boundary box 
+    To shift the box in the y direction (for example) do this:
+
+    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
+    pbc box -shiftcenterrel {0.0 0.15 0.0}
+
+    Distances are measured in units of box-length fractions, not Angstroms.
+
+    Alternately if you have a solute whose atoms are all of type 1, 
+    then you can also try this to center the box around it:
+
+    pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+4) 
+    You should check if your periodic boundary conditions are too small.
+    To do that:
+       select Graphics->Representations menu option
+       click on the "Periodic" tab, and 
+       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
+
+5) Optional: If you like, change the atom types in the PSF file so 
+   that VMD recognizes the atom types, use something like:
+
+sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
+sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
+sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
+
+(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf
new file mode 100644
index 0000000000..7763505c0d
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf
@@ -0,0 +1,98 @@
+PSF
+
+       1 !NTITLE
+ REMARKS VMD generated structure x-plor psf file
+
+      28 !NATOM
+       1      1         1    1      0.000000      100.0000           0
+       2      2         3    3      0.000000        1.0000           0
+       3      2         2    2      0.000000        1.0000           0
+       4      2         3    3      0.000000        1.0000           0
+       5      2         2    2      0.000000        1.0000           0
+       6      2         3    3      0.000000        1.0000           0
+       7      2         2    2      0.000000        1.0000           0
+       8      2         4    4      0.000000        1.0000           0
+       9      2         4    4      0.000000        1.0000           0
+      10      2         2    2      0.000000        1.0000           0
+      11      2         3    3      0.000000        1.0000           0
+      12      2         2    2      0.000000        1.0000           0
+      13      2         3    3      0.000000        1.0000           0
+      14      2         2    2      0.000000        1.0000           0
+      15      2         3    3      0.000000        1.0000           0
+      16      2         4    4      0.000000        1.0000           0
+      17      2         4    4      0.000000        1.0000           0
+      18      2         4    4      0.000000        1.0000           0
+      19      2         2    2      0.000000        1.0000           0
+      20      2         2    2      0.000000        1.0000           0
+      21      2         3    3      0.000000        1.0000           0
+      22      2         3    3      0.000000        1.0000           0
+      23      2         2    2      0.000000        1.0000           0
+      24      2         2    2      0.000000        1.0000           0
+      25      2         3    3      0.000000        1.0000           0
+      26      2         3    3      0.000000        1.0000           0
+      27      2         2    2      0.000000        1.0000           0
+      28      2         3    3      0.000000        1.0000           0
+
+      26 !NBOND: bonds
+       2       3       3       4       4       5       5       6
+       6       7       7       8       8       9       9      10
+      10      11      11      12      12      13      13      14
+      14      15      15      16      16      17      17      18
+      18      19      19      20      20      21      21      22
+      22      23      23      24      24      25      25      26
+      26      27      27      28
+
+      25 !NTHETA: angles
+       3       4       5       5       6       7      10      11      12
+      12      13      14       8       9      10       7       8       9
+      17      18      19      19      20      21      23      24      25
+      22      23      24       2       3       4       4       5       6
+      11      12      13      13      14      15      26      27      28
+      15      16      17       6       7       8       9      10      11
+      14      15      16      18      19      20      20      21      22
+      21      22      23      24      25      26      25      26      27
+      16      17      18
+
+      43 !NPHI: dihedrals
+       2       3       4       5       2       3       4       5
+       3       4       5       6       3       4       5       6
+       4       5       6       7       4       5       6       7
+       5       6       7       8       5       6       7       8
+       6       7       8       9       7       8       9      10
+       8       9      10      11       9      10      11      12
+       9      10      11      12      10      11      12      13
+      10      11      12      13      11      12      13      14
+      11      12      13      14      12      13      14      15
+      12      13      14      15      13      14      15      16
+      13      14      15      16      14      15      16      17
+      15      16      17      18      16      17      18      19
+      16      17      18      19      17      18      19      20
+      17      18      19      20      18      19      20      21
+      18      19      20      21      19      20      21      22
+      19      20      21      22      20      21      22      23
+      20      21      22      23      21      22      23      24
+      21      22      23      24      22      23      24      25
+      22      23      24      25      23      24      25      26
+      23      24      25      26      24      25      26      27
+      24      25      26      27      25      26      27      28
+      25      26      27      28
+
+       0 !NIMPHI: impropers
+
+
+       0 !NDON: donors
+
+
+       0 !NACC: acceptors
+
+
+       0 !NNB
+
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0
+
+       1       0 !NGRP
+       0       0       0
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/unfrustrated+chaperonin_t=0tau_LR.jpg b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/unfrustrated+chaperonin_t=0tau_LR.jpg
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diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/1beadUnfrustrated.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/1beadUnfrustrated.lt
new file mode 100644
index 0000000000..0dc1f5dd05
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/1beadUnfrustrated.lt
@@ -0,0 +1,255 @@
+# This file defines a pair of coarse-grained protein models used in:
+# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
+# (http://www.pnas.org/content/101/36/13192)
+
+
+1beadUnfrustrated {
+
+  # Note: the "unfrustrated" model is kind of funny looking.  (My apologies.)
+
+  # There are 3 atom types (referred to above as B, L, and N)
+  # Define their masses:
+
+  write_once("Data Masses") {
+    @atom:B   1.0
+    @atom:L   1.0
+    @atom:N   1.0
+  }
+
+  # AtomID  MoleculeID  AtomType  Charge   X        Y         Z
+
+  write("Data Atoms") {
+    $atom:a1  $mol  @atom:L  0.0   -1.3969548 1.7525716 -0.28565118
+    $atom:a2  $mol  @atom:B  0.0   -0.66847917 1.0738923 -0.39651074
+    $atom:a3  $mol  @atom:L  0.0   -0.16610379 1.0893417 0.44519456
+    $atom:a4  $mol  @atom:B  0.0   0.42244126 0.35006314 0.15979926
+    $atom:a5  $mol  @atom:L  0.0   1.2844393 0.55103218 0.64505356
+    $atom:a6  $mol  @atom:N  0.0   1.9703715 0.37775946 -0.05267634
+    $atom:a7  $mol  @atom:N  0.0   2.574926 -0.30399114 0.34330503
+    $atom:a8  $mol  @atom:N  0.0   2.029546 -1.1256647 0.19829852
+    $atom:a9  $mol  @atom:B  0.0   1.0936146 -0.76054936 0.1043528
+    $atom:a10 $mol  @atom:L  0.0   0.74888247 -0.81165991 1.0334863
+    $atom:a11 $mol  @atom:B  0.0   -0.069536333 -0.26815389 0.94356636
+    $atom:a12 $mol  @atom:L  0.0   -0.65671052 -0.522532 1.7113065
+    $atom:a13 $mol  @atom:N  0.0   -1.5278507 -0.10774689 1.4611921
+    $atom:a14 $mol  @atom:L  0.0   -2.1958878 -0.8403146 1.5521738
+    $atom:a15 $mol  @atom:N  0.0   -2.6058074 -0.86553455 0.64397232
+    $atom:a16 $mol  @atom:N  0.0   -1.8447588 -1.1286421 0.042924693
+    $atom:a17 $mol  @atom:N  0.0   -1.5328721 -0.28576244 -0.40564841
+    $atom:a18 $mol  @atom:B  0.0   -0.69593879 0.027664412 0.064884008
+    $atom:a19 $mol  @atom:B  0.0   0.0026517494 -0.66355162 -0.11470678
+    $atom:a20 $mol  @atom:L  0.0   -0.35479285 -1.2282381 -0.86455878
+    $atom:a21 $mol  @atom:L  0.0   -0.60202976 -0.47829758 -1.4411001
+    $atom:a22 $mol  @atom:B  0.0   -0.14616501 0.20157397 -0.87098365
+    $atom:a23 $mol  @atom:B  0.0   0.7755198 -0.14153019 -0.76838748
+    $atom:a24 $mol  @atom:L  0.0   1.2465693 0.19738595 -1.5794731
+    $atom:a25 $mol  @atom:L  0.0   0.77604792 1.0612244 -1.637442
+    $atom:a26 $mol  @atom:B  0.0   0.44801303 1.1110219 -0.6900789
+    $atom:a27 $mol  @atom:L  0.0   1.0908651 1.7386382 -0.24229241
+  }
+
+  # bond-ID   bond-Type       atom-ID  atom-ID
+
+  write("Data Bonds") {
+    $bond:b1 @bond:backbone  $atom:a1 $atom:a2
+    $bond:b2 @bond:backbone  $atom:a2 $atom:a3
+    $bond:b3 @bond:backbone  $atom:a3 $atom:a4
+    $bond:b4 @bond:backbone  $atom:a4 $atom:a5
+    $bond:b5 @bond:backbone  $atom:a5 $atom:a6
+    $bond:b6 @bond:backbone  $atom:a6 $atom:a7
+    $bond:b7 @bond:backbone  $atom:a7 $atom:a8
+    $bond:b8 @bond:backbone  $atom:a8 $atom:a9
+    $bond:b9 @bond:backbone  $atom:a9 $atom:a10
+    $bond:b10 @bond:backbone  $atom:a10 $atom:a11
+    $bond:b11 @bond:backbone  $atom:a11 $atom:a12
+    $bond:b12 @bond:backbone  $atom:a12 $atom:a13
+    $bond:b13 @bond:backbone  $atom:a13 $atom:a14
+    $bond:b14 @bond:backbone  $atom:a14 $atom:a15
+    $bond:b15 @bond:backbone  $atom:a15 $atom:a16
+    $bond:b16 @bond:backbone  $atom:a16 $atom:a17
+    $bond:b17 @bond:backbone  $atom:a17 $atom:a18
+    $bond:b18 @bond:backbone  $atom:a18 $atom:a19
+    $bond:b19 @bond:backbone  $atom:a19 $atom:a20
+    $bond:b20 @bond:backbone  $atom:a20 $atom:a21
+    $bond:b21 @bond:backbone  $atom:a21 $atom:a22
+    $bond:b22 @bond:backbone  $atom:a22 $atom:a23
+    $bond:b23 @bond:backbone  $atom:a23 $atom:a24
+    $bond:b24 @bond:backbone  $atom:a24 $atom:a25
+    $bond:b25 @bond:backbone  $atom:a25 $atom:a26
+    $bond:b26 @bond:backbone  $atom:a26 $atom:a27
+  }
+
+  # (3-body) Angles are specified below
+
+  # (4-body) Dihedrals must be defined explicitly for every quartet of atoms.
+  #          (These interactions are not determined by atom type.)
+  #
+  #          Note that some quartets of atoms are listed because their
+  #          potentials contain multiple terms in the Fourier expansion.
+  #          (IE. multiple cosines... Be sure to use "-overlay-dihedrals"!)
+  #
+  # dihedral-ID   dihedral-Type    atom-ID  atom-ID  atom-ID  atom-ID
+
+  write("Data Dihedrals") {
+    $dihedral:d1a @dihedral:beta1  $atom:a1 $atom:a2 $atom:a3 $atom:a4
+    $dihedral:d1b @dihedral:beta2  $atom:a1 $atom:a2 $atom:a3 $atom:a4
+    $dihedral:d2a @dihedral:beta1  $atom:a2 $atom:a3 $atom:a4 $atom:a5
+    $dihedral:d2b @dihedral:beta2  $atom:a2 $atom:a3 $atom:a4 $atom:a5
+    $dihedral:d3a @dihedral:beta1  $atom:a3 $atom:a4 $atom:a5 $atom:a6
+    $dihedral:d3b @dihedral:beta2  $atom:a3 $atom:a4 $atom:a5 $atom:a6
+    $dihedral:d4a @dihedral:beta1  $atom:a4 $atom:a5 $atom:a6 $atom:a7
+    $dihedral:d4b @dihedral:beta2  $atom:a4 $atom:a5 $atom:a6 $atom:a7
+    $dihedral:d5  @dihedral:turn1  $atom:a5 $atom:a6 $atom:a7 $atom:a8
+    $dihedral:d6  @dihedral:turn2  $atom:a6 $atom:a7 $atom:a8 $atom:a9
+    $dihedral:d7  @dihedral:turn3  $atom:a7 $atom:a8 $atom:a9 $atom:a10
+    $dihedral:d8a @dihedral:beta1  $atom:a8 $atom:a9 $atom:a10 $atom:a11
+    $dihedral:d8b @dihedral:beta2  $atom:a8 $atom:a9 $atom:a10 $atom:a11
+    $dihedral:d9a @dihedral:beta1  $atom:a9 $atom:a10 $atom:a11 $atom:a12
+    $dihedral:d9b @dihedral:beta2  $atom:a9 $atom:a10 $atom:a11 $atom:a12
+    $dihedral:d10a @dihedral:beta1  $atom:a10 $atom:a11 $atom:a12 $atom:a13
+    $dihedral:d10b @dihedral:beta2  $atom:a10 $atom:a11 $atom:a12 $atom:a13
+    $dihedral:d11a @dihedral:beta1  $atom:a11 $atom:a12 $atom:a13 $atom:a14
+    $dihedral:d11b @dihedral:beta2  $atom:a11 $atom:a12 $atom:a13 $atom:a14
+    $dihedral:d12a @dihedral:beta1  $atom:a12 $atom:a13 $atom:a14 $atom:a15
+    $dihedral:d12b @dihedral:beta2  $atom:a12 $atom:a13 $atom:a14 $atom:a15
+    $dihedral:d13  @dihedral:turn4  $atom:a13 $atom:a14 $atom:a15 $atom:a16
+    $dihedral:d14  @dihedral:turn5  $atom:a14 $atom:a15 $atom:a16 $atom:a17
+    $dihedral:d15a @dihedral:alpha1  $atom:a15 $atom:a16 $atom:a17 $atom:a18
+    $dihedral:d15b @dihedral:alpha2  $atom:a15 $atom:a16 $atom:a17 $atom:a18
+    $dihedral:d16a @dihedral:alpha1  $atom:a16 $atom:a17 $atom:a18 $atom:a19
+    $dihedral:d16b @dihedral:alpha2  $atom:a16 $atom:a17 $atom:a18 $atom:a19
+    $dihedral:d17a @dihedral:alpha1  $atom:a17 $atom:a18 $atom:a19 $atom:a20
+    $dihedral:d17b @dihedral:alpha2  $atom:a17 $atom:a18 $atom:a19 $atom:a20
+    $dihedral:d18a @dihedral:alpha1  $atom:a18 $atom:a19 $atom:a20 $atom:a21
+    $dihedral:d18b @dihedral:alpha2  $atom:a18 $atom:a19 $atom:a20 $atom:a21
+    $dihedral:d19a @dihedral:alpha1  $atom:a19 $atom:a20 $atom:a21 $atom:a22
+    $dihedral:d19b @dihedral:alpha2  $atom:a19 $atom:a20 $atom:a21 $atom:a22
+    $dihedral:d20a @dihedral:alpha1  $atom:a20 $atom:a21 $atom:a22 $atom:a23
+    $dihedral:d20b @dihedral:alpha2  $atom:a20 $atom:a21 $atom:a22 $atom:a23
+    $dihedral:d21a @dihedral:alpha1  $atom:a21 $atom:a22 $atom:a23 $atom:a24
+    $dihedral:d21b @dihedral:alpha2  $atom:a21 $atom:a22 $atom:a23 $atom:a24
+    $dihedral:d22a @dihedral:alpha1  $atom:a22 $atom:a23 $atom:a24 $atom:a25
+    $dihedral:d22b @dihedral:alpha2  $atom:a22 $atom:a23 $atom:a24 $atom:a25
+    $dihedral:d23a @dihedral:alpha1  $atom:a23 $atom:a24 $atom:a25 $atom:a26
+    $dihedral:d23b @dihedral:alpha2  $atom:a23 $atom:a24 $atom:a25 $atom:a26
+    $dihedral:d24a @dihedral:alpha1  $atom:a24 $atom:a25 $atom:a26 $atom:a27
+    $dihedral:d24b @dihedral:alpha2  $atom:a24 $atom:a25 $atom:a26 $atom:a27
+  }
+
+  # All consecutively bonded triplets of atoms same 3-body bond-angle 
+  # interaction parameters.  Of coarse, we could specify them all explicitly
+  # (as we did for the dihedrals above), but I wanted to show how to specify
+  # angles by atom type instead.  (You can do this for dihedrals & impropers
+  # also.)
+
+  #     angle-Type     atom-Type  atom-Type  atom-Type   bond-Type bond-Type
+
+  write_once("Data Angles By Type") {
+    @angle:backbone @atom:* @atom:* @atom:*  @bond:* @bond:*
+  }
+
+  # (The "*" is a wildcard character.  I use "*" to denote any atom-type or
+  #  bond-type which is defined within the current namespace: 1beadUnfrustrated)
+
+
+  # 2-body (non-bonded) interactions:
+  #
+  #   Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6)
+  #
+  #              i       j           pairstylename             eps      sig K L
+  #
+  write_once("In Settings") {
+    pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0          1.0 1 -1
+    pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0
+    pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0
+    pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1
+    pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25         1.0 1 0
+    pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0
+  }
+
+
+  # 2-body (bonded) interactions:
+  #
+  #   Ubond(r) = (k/2)*(r-0)^2
+  #
+  #   The corresponding command is:
+  #
+  #                  bond-Type   bondstylename     k    r0
+
+  write_once("In Settings") {
+    bond_coeff     @bond:backbone   harmonic    100.0  1.0
+  }
+
+  # 3-body interactions in this example are listed by atomType and bondType
+  # The atomIDs involved are determined automatically.  The forumula used is:
+  #
+  # Uangle(theta) = (k/2)*(theta-theta0)^2   
+  #     (k in kcal/mol/rad^2, theta0 in degrees)
+  #
+  #                 angle-Type   anglestylename    k         theta0
+
+  write_once("In Settings") {
+    angle_coeff    @angle:backbone  harmonic   13.3333333333  105.0
+  }
+
+  # 4-body interactions in this example are listed by atomType and bondType
+  # The atomIDs involved are determined automatically.  The forumula used is:
+  #
+  # Udihedral(phi) = K * (1 + cos(n*phi - d))
+  #
+  #     The d parameter is in degrees, K is in kcal/mol/rad^2.
+  #
+  # The corresponding command is:
+  #
+  # dihedral_coeff dihedralType   dihedralstylename  K  n   d   w
+  #    ("w" is the weight for 1-4 pair interactions, which we set to 0)
+
+  # NOTE: Currently, dihedral_coeff charmm does not allow non-integer d 
+  #       parameters.  I'm hoping this will be fixed eventually.
+
+  write_once("In Settings") {
+    # Correct version:
+    #dihedral_coeff @dihedral:alpha1  charmm  -1.5   1  57.2957795   0.0
+    # Replacing with
+    dihedral_coeff @dihedral:alpha1  charmm  -1.5    1  57           0.0
+    # Correct version:
+    #dihedral_coeff @dihedral:alpha2  charmm   0.375 2  114.591559   0.0
+    # Replacing with
+    dihedral_coeff @dihedral:alpha2  charmm   0.375  2  115          0.0
+    dihedral_coeff @dihedral:beta1   charmm  -1.5    1  180          0.0
+    dihedral_coeff @dihedral:beta2   charmm   0.375  2  360          0.0
+    dihedral_coeff @dihedral:turn1   charmm  -3.0    1   90          0.0
+    # Correct version:
+    # dihedral_coeff @dihedral:turn2   charmm  -3.0  1  11.4591559   0.0
+    # Replacing with
+    dihedral_coeff @dihedral:turn2   charmm  -3.0    1  11           0.0
+    dihedral_coeff @dihedral:turn3   charmm  -3.0    1 -90           0.0
+    dihedral_coeff @dihedral:turn4   charmm   0.0    1   0           0.0
+    dihedral_coeff @dihedral:turn5   charmm   0.0    1   0           0.0
+  }
+
+  write_once("In Settings") {
+    # Optional: define the atoms in the "proteins" group
+    group proteins type @atom:B
+    group proteins type @atom:L
+    group proteins type @atom:N
+  }
+
+  # LAMMPS has many available force field styles (and atom styles). 
+  # Here, we pick the ones which work well for this molecular model:
+
+  write_once("In Init") {
+    # --- Default options for the "1BeadUnfrustrated" protein model ---
+    # ---             (These can be overridden later.)              ---
+    units           lj
+    atom_style      full
+    bond_style      hybrid harmonic
+    angle_style     hybrid harmonic
+    dihedral_style  hybrid charmm
+    pair_style      hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0
+    pair_modify     mix arithmetic
+    special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
+  }
+
+} # 1beadUnfrustrated
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/1beadUnfrustrated_variants.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/1beadUnfrustrated_variants.lt
new file mode 100644
index 0000000000..cbc8fe217c
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/1beadUnfrustrated_variants.lt
@@ -0,0 +1,45 @@
+import "1beadUnfrustrated.lt"
+
+
+# Alternate starting conformation (same molecule):
+
+
+1beadUnfolded inherits 1beadUnfrustrated {
+
+  # This molecule "inherits" all of its features from "1beadUnfrustrated"
+  # Here we override the atomic positions with new coordinates:
+
+  #  AtomID MoleculeID AtomType Charge   X        Y         Z
+
+  write("Data Atoms") {
+    $atom:a1   $mol   @atom:L    0.0    -2.4      1.7      -0.0
+    $atom:a2   $mol   @atom:B    0.0    -1.8      1.7       0.8
+    $atom:a3   $mol   @atom:L    0.0    -1.2      2.5       0.8
+    $atom:a4   $mol   @atom:B    0.0    -0.6      2.5      -0.0
+    $atom:a5   $mol   @atom:L    0.0     0.0      1.7      -0.0
+    $atom:a6   $mol   @atom:B    0.0     0.6      1.7       0.8
+    $atom:a7   $mol   @atom:N    0.0     1.2      2.5       0.8
+    $atom:a8   $mol   @atom:N    0.0     1.8      2.5      -0.0
+    $atom:a9   $mol   @atom:B    0.0     2.4      1.7      -0.0
+    $atom:a10  $mol   @atom:L    0.0     3.0      1.7      -0.8
+    $atom:a11  $mol   @atom:B    0.0     3.0      0.7      -0.8
+    $atom:a12  $mol   @atom:L    0.0     3.0      0.1      -0.0
+    $atom:a13  $mol   @atom:B    0.0     3.8     -0.5      -0.0
+    $atom:a14  $mol   @atom:L    0.0     3.8     -1.1      -0.8
+    $atom:a15  $mol   @atom:N    0.0     3.0     -1.7      -0.8
+    $atom:a16  $mol   @atom:N    0.0     3.0     -1.7       0.2
+    $atom:a17  $mol   @atom:N    0.0     2.4     -2.5       0.2
+    $atom:a18  $mol   @atom:B    0.0     1.8     -2.5      -0.6
+    $atom:a19  $mol   @atom:B    0.0     1.2     -1.7      -0.6
+    $atom:a20  $mol   @atom:L    0.0     0.6     -1.7       0.2
+    $atom:a21  $mol   @atom:L    0.0    -0.0     -2.5       0.2
+    $atom:a22  $mol   @atom:B    0.0    -0.6     -2.5      -0.6
+    $atom:a23  $mol   @atom:B    0.0    -1.2     -1.7      -0.6
+    $atom:a24  $mol   @atom:L    0.0    -1.8     -1.7       0.2
+    $atom:a25  $mol   @atom:L    0.0    -2.4     -2.5       0.2
+    $atom:a26  $mol   @atom:B    0.0    -3.0     -2.5      -0.6
+    $atom:a27  $mol   @atom:L    0.0    -3.6     -1.7      -0.6
+  }
+
+} # 1beadUnfolded
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/chaperonin.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/chaperonin.lt
new file mode 100644
index 0000000000..8266d2a898
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/chaperonin.lt
@@ -0,0 +1,41 @@
+# Here we define a trivial molecule containing only one particle.
+
+Chaperonin {
+
+  # atomID molID atomType charge   x  y  z
+
+  write("Data Atoms") {
+    $atom:C $mol @atom:C   0.0   0.0 0.0 0.0
+  }
+
+  write_once("Data Masses") {
+    @atom:C 100.0
+  }
+
+  write_once("In Settings") {
+    # If for some reason there are multiple chaperones present, 
+    # I assume that they interact repulsively (hence, L=0)
+    #            i       j                              epsilon sigma K L
+
+    pair_coeff @atom:C @atom:C lj/charmm/coul/charmm/inter 1.0   6.0  1 0
+
+    # Optional: define the atoms in the "chaperonins" group:
+    # (Defining a group for the chaperone makes it easy to immobilize it later.)
+
+    group chaperonins type @atom:C
+  }
+
+
+  # Specify which pair_styles, and atom styles work well with 
+  # this model.  (Again this can be overridden later.)
+
+  write_once("In Init") {
+    units       lj
+    atom_style  full
+    pair_style  hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 11.0 12.0
+  }
+
+} # Chaperonin
+
+# We have not specified how this particle interacts with other particles
+# besides itself.  Later on you must do this.
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/generate_tables/calc_chaperone_table.py b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/generate_tables/calc_chaperone_table.py
new file mode 100755
index 0000000000..9b86809cc3
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/generate_tables/calc_chaperone_table.py
@@ -0,0 +1,87 @@
+#!/usr/bin/env python
+
+# Calculate a table of pairwise energies and forces between atoms in the 
+# protein and a chaperone provided in the supplemental materials section of:
+# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
+# This is stored in a tabulated force field with a singularity at a distance R.
+#
+# To calculate the table for interaction between 
+# ...the chaperone and a hydrophobic bead (2004 PNAS paper), use this table:
+#   ./calc_chaperone_table.py 1.0 1.0 6.0 0.475 0.0 5.9 1181
+# ...the chaperone and a hydrophilic bead (2004 PNAS paper), use this table:
+#   ./calc_chaperone_table.py 1.0 1.0 6.0 0.0   0.0 5.9 1181
+# ...the chaperone and a hydrophobic bead (2006 JMB paper), use this table:
+#   ./calc_chaperone_table.py 1.0 1.0 3.0 0.60  3.1 8.0 981 True
+# ...the chaperone and a hydrophilic bead (2006 JMB paper), use this table:
+#   ./calc_chaperone_table.py 1.0 1.0 3.0 0.0   3.1 8.0 981 True
+
+from math import *
+import sys
+
+def U(r, eps, sigma, R, h):
+    #print('r='+str(r)+' eps='+str(eps)+' s='+str(sigma)+' R='+str(R)+' h='+str(h))
+    # Formula is undefined at r=0, but you can take the limit:
+    if r <= 0:
+        return 4.0*pi*R*R*4.0*eps*(pow((sigma/R), 12.0)
+                               - h*pow((sigma/R), 6.0))
+    xp = sigma/(r+R)
+    xm = sigma/(r-R)
+    term10 = pow(xm, 10.0) - pow(xp, 10.0)
+    term4  = pow(xm, 4.0)  - pow(xp, 4.0)
+    return 4.0*pi*eps*(R/r) * (0.2*term10 - 0.5*h*term4)
+
+def F(r, eps, sigma, R, h):
+    # Formula is undefined at r=0, but you can take the limit:
+    if r <= 0:
+        return 0.0
+    product_term_a = U(r, eps, sigma, R, h) / r
+    ixp = (r+R)/sigma
+    ixm = (r-R)/sigma
+    dix_dr = 1.0/sigma
+    term10 = (10.0/sigma)*(pow(ixm, -11.0) - pow(ixp, -11.0))
+    term4  =  (4.0/sigma)*(pow(ixm, -5.0)  - pow(ixp, -5.0))
+    product_term_b = 4.0*eps*pi*(R/r) * (0.2*term10 - 0.5*h*term4)
+    return product_term_a + product_term_b
+    
+
+class InputError(Exception):
+    """ A generic exception object containing a string for error reporting.
+
+    """
+    def __init__(self, err_msg):
+        self.err_msg = err_msg
+    def __str__(self):
+        return self.err_msg
+    def __repr__(self):
+        return str(self)
+
+if len(sys.argv) < 8:
+    sys.stderr.write("Error: expected 7 arguments:\n"
+                     "\n"
+                     "Usage: "+sys.argv[0]+" epsilon sigma R h rmin rmax N\n\n")
+    sys.exit(-1)
+
+epsilon = float(sys.argv[1])
+sigma   = float(sys.argv[2])
+R       = float(sys.argv[3])
+h       = float(sys.argv[4])
+rmin    = float(sys.argv[5])
+rmax    = float(sys.argv[6])
+N       = int(sys.argv[7])
+
+subtract_Urcut = False
+if len(sys.argv) == 9:
+    subtract_Urcut = True
+rcut    = rmax
+
+for i in range(0,N):
+    r = rmin + i*(rmax-rmin)/(N-1)
+    U_r = U(r, epsilon, sigma, R, h) 
+    F_r = F(r, epsilon, sigma, R, h)
+    if subtract_Urcut:
+        U_r -= U(rcut, epsilon, sigma, R, h)
+        if (r >= rcut) or (i==N-1):
+            U_r = 0.0
+            F_r = 0.0
+    print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/system.lt
new file mode 100644
index 0000000000..d8781c26f5
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/system.lt
@@ -0,0 +1,45 @@
+write_once("Data Boundary") {
+  0.0  20.0  xlo xhi
+  0.0  20.0  ylo yhi
+  0.0  20.0  zlo zhi
+}
+
+
+import "chaperonin.lt"
+import "1beadUnfrustrated_variants.lt"
+
+
+chaperinin = new Chaperonin     # (hollow chaperonin, encloses protein)
+protein    = new 1beadUnfolded  # (unfolded conformation, unfrustrated protein)
+
+
+
+# Now define interactions between the "c" atom in the 
+# chaperone and the "B", "L", "N" atoms in the protein:
+
+write_once("In Settings") {
+  pair_coeff @atom:Chaperonin/C @atom:1beadUnfrustrated/B  table  table_chaperonin_h=0.dat CH_H0
+  pair_coeff @atom:Chaperonin/C @atom:1beadUnfrustrated/L  table  table_chaperonin_h=0.dat CH_H0
+  pair_coeff @atom:Chaperonin/C @atom:1beadUnfrustrated/N  table  table_chaperonin_h=0.dat CH_H0
+  # Note: In this example, the chaperone is playing the role of a repulsive wall
+  # (confinement). To use a sticky chaperonin, replace the first line with this:
+  # pair_coeff @atom:Chaperonin/C @atom:1beadUnfrustrated/B  table  table_chaperonin_h=0.475.dat CH_H0.475
+}
+
+
+
+# LAMMPS has many available force field styles (and atom styles). 
+# Here, we pick the ones which work well for this molecular model:
+
+write_once("In Init") {
+  # --- Default options for the "1BeadUnfrustrated" protein model ---
+  # ---            (These can be overridden later.)             ---
+  units           lj
+  atom_style      full
+  bond_style      hybrid harmonic
+  angle_style     hybrid harmonic
+  dihedral_style  hybrid charmm
+  pair_style      hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 table spline 1181
+  pair_modify     mix arithmetic
+  special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
+}
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.475.dat b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.475.dat
new file mode 100644
index 0000000000..675d228a90
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.475.dat
@@ -0,0 +1,1188 @@
+# Interaction between a chaperonin wall and hydrophobic ("B") beads (h=0.475).
+# LAMMPS would crash unless I set the minimum radius to a positive value (not 0)
+
+CH_H0.475
+N 1181 R 0.00000000001 5.9
+
+1 0.00000000001 -0.018422088583 0.0
+2 0.005 -0.0184221525389 2.55824082873e-05
+3 0.01 -0.0184223444081 5.11654127471e-05
+4 0.015 -0.018422664195 7.67496107175e-05
+5 0.02 -0.0184231119071 0.000102335598797
+6 0.025 -0.018423687555 0.000127923973785
+7 0.03 -0.0184243911519 0.000153515332637
+8 0.035 -0.0184252227143 0.000179110272379
+9 0.04 -0.0184261822615 0.000204709390236
+10 0.045 -0.0184272698161 0.000230313283607
+11 0.05 -0.0184284854033 0.000255922550119
+12 0.055 -0.0184298290516 0.000281537787625
+13 0.06 -0.0184313007922 0.000307159594253
+14 0.065 -0.0184329006595 0.000332788568419
+15 0.07 -0.0184346286908 0.000358425308862
+16 0.075 -0.0184364849265 0.000384070414671
+17 0.08 -0.0184384694099 0.000409724485298
+18 0.085 -0.0184405821873 0.000435388120601
+19 0.09 -0.018442823308 0.000461061920867
+20 0.095 -0.0184451928244 0.000486746486835
+21 0.1 -0.0184476907918 0.000512442419724
+22 0.105 -0.0184503172686 0.00053815032126
+23 0.11 -0.018453072316 0.000563870793707
+24 0.115 -0.0184559559985 0.00058960443989
+25 0.12 -0.0184589683834 0.000615351863219
+26 0.125 -0.0184621095411 0.000641113667723
+27 0.13 -0.018465379545 0.000666890458074
+28 0.135 -0.0184687784716 0.000692682839612
+29 0.14 -0.0184723064004 0.000718491418378
+30 0.145 -0.0184759634138 0.000744316801133
+31 0.15 -0.0184797495974 0.000770159595394
+32 0.155 -0.0184836650398 0.000796020409456
+33 0.16 -0.0184877098326 0.000821899852421
+34 0.165 -0.0184918840704 0.000847798534223
+35 0.17 -0.018496187851 0.000873717065662
+36 0.175 -0.0185006212752 0.000899656058423
+37 0.18 -0.0185051844467 0.000925616125112
+38 0.185 -0.0185098774726 0.000951597879278
+39 0.19 -0.0185147004627 0.000977601935442
+40 0.195 -0.0185196535301 0.00100362890913
+41 0.2 -0.018524736791 0.00102967941688
+42 0.205 -0.0185299503645 0.00105575407632
+43 0.21 -0.018535294373 0.00108185350613
+44 0.215 -0.0185407689419 0.00110797832612
+45 0.22 -0.0185463741997 0.00113412915723
+46 0.225 -0.0185521102779 0.00116030662158
+47 0.23 -0.0185579773113 0.00118651134249
+48 0.235 -0.0185639754378 0.00121274394448
+49 0.24 -0.0185701047983 0.00123900505337
+50 0.245 -0.0185763655369 0.00126529529622
+51 0.25 -0.0185827578008 0.00129161530144
+52 0.255 -0.0185892817405 0.00131796569874
+53 0.26 -0.0185959375095 0.00134434711924
+54 0.265 -0.0186027252645 0.00137076019543
+55 0.27 -0.0186096451653 0.00139720556125
+56 0.275 -0.018616697375 0.00142368385209
+57 0.28 -0.0186238820597 0.00145019570482
+58 0.285 -0.018631199389 0.00147674175783
+59 0.29 -0.0186386495354 0.00150332265107
+60 0.295 -0.0186462326747 0.00152993902605
+61 0.3 -0.0186539489859 0.00155659152589
+62 0.305 -0.0186617986512 0.00158328079535
+63 0.31 -0.0186697818562 0.00161000748085
+64 0.315 -0.0186778987894 0.00163677223051
+65 0.32 -0.018686149643 0.00166357569418
+66 0.325 -0.018694534612 0.00169041852345
+67 0.33 -0.0187030538949 0.00171730137172
+68 0.335 -0.0187117076935 0.0017442248942
+69 0.34 -0.0187204962128 0.00177118974793
+70 0.345 -0.018729419661 0.00179819659187
+71 0.35 -0.0187384782498 0.00182524608685
+72 0.355 -0.018747672194 0.00185233889566
+73 0.36 -0.018757001712 0.00187947568307
+74 0.365 -0.0187664670253 0.00190665711585
+75 0.37 -0.0187760683587 0.0019338838628
+76 0.375 -0.0187858059405 0.00196115659479
+77 0.38 -0.0187956800024 0.00198847598479
+78 0.385 -0.0188056907793 0.00201584270792
+79 0.39 -0.0188158385095 0.00204325744145
+80 0.395 -0.0188261234348 0.00207072086484
+81 0.4 -0.0188365458004 0.00209823365979
+82 0.405 -0.0188471058549 0.00212579651027
+83 0.41 -0.0188578038501 0.00215341010252
+84 0.415 -0.0188686400416 0.00218107512514
+85 0.42 -0.0188796146882 0.00220879226907
+86 0.425 -0.0188907280523 0.00223656222766
+87 0.43 -0.0189019803997 0.00226438569667
+88 0.435 -0.0189133719996 0.00229226337435
+89 0.44 -0.0189249031249 0.00232019596142
+90 0.445 -0.0189365740519 0.00234818416114
+91 0.45 -0.0189483850604 0.00237622867935
+92 0.455 -0.0189603364338 0.00240433022447
+93 0.46 -0.0189724284589 0.00243248950756
+94 0.465 -0.0189846614263 0.00246070724235
+95 0.47 -0.0189970356299 0.00248898414528
+96 0.475 -0.0190095513675 0.00251732093553
+97 0.48 -0.0190222089403 0.00254571833504
+98 0.485 -0.0190350086531 0.00257417706858
+99 0.49 -0.0190479508144 0.00260269786377
+100 0.495 -0.0190610357364 0.00263128145108
+101 0.5 -0.0190742637348 0.00265992856393
+102 0.505 -0.0190876351291 0.0026886399387
+103 0.51 -0.0191011502425 0.00271741631474
+104 0.515 -0.0191148094019 0.00274625843445
+105 0.52 -0.0191286129377 0.00277516704329
+106 0.525 -0.0191425611844 0.00280414288981
+107 0.53 -0.0191566544799 0.00283318672573
+108 0.535 -0.0191708931662 0.00286229930593
+109 0.54 -0.0191852775888 0.00289148138852
+110 0.545 -0.0191998080972 0.00292073373487
+111 0.55 -0.0192144850445 0.00295005710962
+112 0.555 -0.0192293087879 0.00297945228079
+113 0.56 -0.0192442796883 0.00300892001972
+114 0.565 -0.0192593981104 0.00303846110121
+115 0.57 -0.0192746644228 0.00306807630348
+116 0.575 -0.0192900789982 0.00309776640827
+117 0.58 -0.0193056422131 0.00312753220084
+118 0.585 -0.0193213544477 0.00315737447002
+119 0.59 -0.0193372160865 0.00318729400826
+120 0.595 -0.0193532275179 0.00321729161167
+121 0.6 -0.0193693891341 0.00324736808004
+122 0.605 -0.0193857013315 0.00327752421692
+123 0.61 -0.0194021645104 0.00330776082963
+124 0.615 -0.0194187790753 0.00333807872931
+125 0.62 -0.0194355454345 0.00336847873097
+126 0.625 -0.0194524640008 0.00339896165353
+127 0.63 -0.0194695351906 0.00342952831985
+128 0.635 -0.0194867594249 0.00346017955681
+129 0.64 -0.0195041371285 0.00349091619529
+130 0.645 -0.0195216687306 0.00352173907028
+131 0.65 -0.0195393546644 0.00355264902089
+132 0.655 -0.0195571953673 0.0035836468904
+133 0.66 -0.0195751912812 0.0036147335263
+134 0.665 -0.019593342852 0.00364590978035
+135 0.67 -0.0196116505298 0.00367717650862
+136 0.675 -0.0196301147693 0.00370853457151
+137 0.68 -0.0196487360292 0.00373998483385
+138 0.685 -0.0196675147727 0.0037715281649
+139 0.69 -0.0196864514674 0.00380316543841
+140 0.695 -0.0197055465851 0.00383489753267
+141 0.7 -0.0197248006022 0.00386672533057
+142 0.705 -0.0197442139994 0.00389864971962
+143 0.71 -0.0197637872619 0.00393067159203
+144 0.715 -0.0197835208793 0.00396279184472
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+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.dat b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.dat
new file mode 100644
index 0000000000..2ad6d7b691
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.dat
@@ -0,0 +1,1187 @@
+# Interaction between a chaperonin wall and hydrophilic beads (type L or N, h=0)
+
+CH_H0
+N 1181 R 0.00000000001 5.9
+
+1 0.00000000001 8.31299178857e-07 0.0
+2 0.005 8.31311879342e-07 -5.08022586688e-09
+3 0.01 8.31349981758e-07 -1.01608369733e-08
+4 0.015 8.31413488996e-07 -1.52422186449e-08
+5 0.02 8.31502405871e-07 -2.03247562721e-08
+6 0.025 8.31616739127e-07 -2.54088353865e-08
+7 0.03 8.31756497437e-07 -3.04948417048e-08
+8 0.035 8.319216914e-07 -3.55831611709e-08
+9 0.04 8.32112333547e-07 -4.06741800058e-08
+10 0.045 8.32328438343e-07 -4.57682847516e-08
+11 0.05 8.32570022183e-07 -5.08658623183e-08
+12 0.055 8.328371034e-07 -5.59673000292e-08
+13 0.06 8.33129702263e-07 -6.10729856679e-08
+14 0.065 8.33447840983e-07 -6.61833075238e-08
+15 0.07 8.33791543713e-07 -7.12986544391e-08
+16 0.075 8.34160836552e-07 -7.64194158551e-08
+17 0.08 8.34555747546e-07 -8.15459818584e-08
+18 0.085 8.34976306696e-07 -8.66787432278e-08
+19 0.09 8.35422545957e-07 -9.18180914814e-08
+20 0.095 8.35894499243e-07 -9.69644189231e-08
+21 0.1 8.36392202433e-07 -1.0211811869e-07
+22 0.105 8.36915693374e-07 -1.07279584798e-07
+23 0.11 8.37465011883e-07 -1.12449212192e-07
+24 0.115 8.38040199757e-07 -1.17627396792e-07
+25 0.12 8.38641300774e-07 -1.22814535539e-07
+26 0.125 8.392683607e-07 -1.28011026445e-07
+27 0.13 8.39921427291e-07 -1.33217268641e-07
+28 0.135 8.40600550305e-07 -1.38433662423e-07
+29 0.14 8.41305781504e-07 -1.43660609303e-07
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diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/run.in.min b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/run.in.min
new file mode 100644
index 0000000000..8eb3a03cbb
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/run.in.min
@@ -0,0 +1,19 @@
+# -- Init section --
+
+include system.in.init
+
+# -- Atom definition section --
+
+read_data system.data
+
+# -- Settings Section --
+
+include system.in.settings
+
+# -- Run section --
+
+dump            1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
+
+minimize 1.0e-5 1.0e-7 500 2000
+
+write_data  system_after_min.data
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/run.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/run.in.nvt
new file mode 100644
index 0000000000..3e14f82b19
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/run.in.nvt
@@ -0,0 +1,48 @@
+# -- Init Section --
+
+include system.in.init
+
+# -- Atom Definition Section --
+
+# I you want to be careful, you can minimize the system first.  
+# (Try using "run.in.min" and uncomment the line below.)
+# read_data system_after_min.data
+
+read_data system.data
+
+# -- Settings Section --
+
+include system.in.settings
+
+# -- Run Section --
+
+
+timestep        0.025
+dump            1 all custom 50 traj_nvt.lammpstrj id mol type x y z ix iy iz
+
+# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
+# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
+
+# Keep the chaperonin fixed.  Only let the protein move.
+
+fix fxlan proteins langevin 0.39 0.39 1.0 48279
+fix fxnve proteins nve
+
+# Notes:
+# The temperature is in reduced units and is set to 0.39
+# which is the folding temperature for the unfrustrated protein.
+# The inverse-damping-rate "damp" (which has units of time) is set to 1.0,
+# as it was in the paper.  (Hopefully folding times should be similar.)
+# (See http://lammps.sandia.gov/doc/fix_langevin.html)
+
+
+thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
+thermo_modify   norm no  #(report total energy not energy / num_atoms)
+thermo          50     #(time interval for printing out "thermo" data)
+
+#restart         100000000  restart_nvt
+
+run		5000
+
+write_data  system_after_nvt.data
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/README.TXT
new file mode 100644
index 0000000000..b2770e3e3d
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/README.TXT
@@ -0,0 +1,27 @@
+# This directory demonstrates how to run a short simulation of 
+# the "unfrustrated" coarse-grained protein model used in:
+# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
+# (http://www.pnas.org/content/101/36/13192)
+#
+# During this short simulation (run.in.nvt) the protein evolves 
+# from an unfolded initial conformation to the folded state.
+#
+# -------- REQUIREMENTS: ---------
+# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
+#   http://lammps.sandia.gov/doc/Section_start.html#start_3
+# 2) It also may require additional features and bug fixes for LAMMPS.
+#   be sure to download and copy the "additional_lammps_code" from 
+#   http://moltemplate.org     (upper-left corner menu)
+# 3) Unpack it
+# 4) copy the .cpp and .h files to the src folding of your lammps installation.
+# 5) Compile LAMMPS.
+
+-------------
+Instructions on how to build LAMMPS input files and 
+run a short simulation are provided in other README files.
+
+step 1)
+README_setup.sh
+
+step2)
+README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/README_run.sh
new file mode 100755
index 0000000000..45bd2d451d
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/README_run.sh
@@ -0,0 +1,31 @@
+# You would probably run lammps this way:
+#
+# lmp_ubuntu -i run.in.nvt
+
+# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer
+# to the input scripts & data files you created earlier when you ran moltemplate
+# system.in.init, system.in.settings, system.data
+
+
+
+
+# -----------------------------------
+
+
+
+LAMMPS_COMMAND="lmp_ubuntu"
+
+# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
+# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary.
+
+# Run lammps using the following 3 commands:
+
+"$LAMMPS_COMMAND" -i run.in.min    # minimize         (OPTIONAL)
+"$LAMMPS_COMMAND" -i run.in.nvt    # production run
+
+# Alternately, if you have MPI installed, try something like this:
+
+#NUMPROCS=4
+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min    # minimize  (OPTIONAL)
+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt    # production run
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/README_setup.sh
new file mode 100755
index 0000000000..fa10f55724
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/README_setup.sh
@@ -0,0 +1,23 @@
+# Use these commands to generate the LAMMPS input script and data file
+# (and other auxilliary files):
+
+
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+  # run moltemplate
+
+  moltemplate.sh -overlay-dihedrals system.lt
+
+  # This will generate various files with names ending in *.in* and *.data. 
+  # These files are the input files directly read by LAMMPS.  Move them to 
+  # the parent directory (or wherever you plan to run the simulation).
+
+  mv -f system.in* system.data ../
+
+  # Optional:
+  # The "./output_ttree/" directory is full of temporary files generated by 
+  # moltemplate.  They can be useful for debugging, but are usually thrown away.
+  rm -rf output_ttree/
+
+cd ../
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/README_visualize.txt
new file mode 100644
index 0000000000..019afc1444
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/README_visualize.txt
@@ -0,0 +1,87 @@
+
+ ------- To view a lammps trajectory in VMD --------
+
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.  
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu  Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+   topo readlammpsdata system.data full
+   animate write psf system.psf
+
+2) 
+
+Later, to Load a trajectory in VMD:
+
+  Start VMD
+  Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+  (Don't close the window yet.)
+ -Browse to select the trajectory file.
+  If necessary, for "file type" select: "LAMMPS Trajectory"
+  Load it.
+
+   ----  A note on trajectory format: -----
+If the trajectory is a DUMP file, then make sure the it contains the
+information you need for pbctools (see below.  I've been using this 
+command in my LAMMPS scripts to create the trajectories:
+
+  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
+
+It's a good idea to use an atom_style which supports molecule-ID numbers 
+so that you can assign a molecule-ID number to each atom.  (I think this 
+is needed to wrap atom coordinates without breaking molecules in half.)
+
+Of course, you don't have to save your trajectories in DUMP format, 
+(other formats like DCD work fine)  I just mention dump files 
+because these are the files I'm familiar with.
+
+3) -----  Wrap the coordinates to the unit cell
+          (without cutting the molecules in half)
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu  Extensions->Tk Console
+d) Try entering these commands:
+
+    pbc wrap -compound res -all
+    pbc box
+
+    ----- Optional ----
+    Sometimes the solvent or membrane obscures the view of the solute.
+    It can help to shift the location of the periodic boundary box 
+    To shift the box in the y direction (for example) do this:
+
+    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
+    pbc box -shiftcenterrel {0.0 0.15 0.0}
+
+    Distances are measured in units of box-length fractions, not Angstroms.
+
+    Alternately if you have a solute whose atoms are all of type 1, 
+    then you can also try this to center the box around it:
+
+    pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+4) 
+    You should check if your periodic boundary conditions are too small.
+    To do that:
+       select Graphics->Representations menu option
+       click on the "Periodic" tab, and 
+       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
+
+5) Optional: If you like, change the atom types in the PSF file so 
+   that VMD recognizes the atom types, use something like:
+
+sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
+sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
+sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
+
+(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/images/for_visualization/psf_file_created_by_topotools/system.psf
new file mode 100644
index 0000000000..1470af4bc1
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/images/for_visualization/psf_file_created_by_topotools/system.psf
@@ -0,0 +1,97 @@
+PSF
+
+       1 !NTITLE
+ REMARKS VMD generated structure x-plor psf file
+
+      27 !NATOM
+       1      1         2    2      0.000000        1.0000           0
+       2      1         1    1      0.000000        1.0000           0
+       3      1         2    2      0.000000        1.0000           0
+       4      1         1    1      0.000000        1.0000           0
+       5      1         2    2      0.000000        1.0000           0
+       6      1         1    1      0.000000        1.0000           0
+       7      1         3    3      0.000000        1.0000           0
+       8      1         3    3      0.000000        1.0000           0
+       9      1         1    1      0.000000        1.0000           0
+      10      1         2    2      0.000000        1.0000           0
+      11      1         1    1      0.000000        1.0000           0
+      12      1         2    2      0.000000        1.0000           0
+      13      1         1    1      0.000000        1.0000           0
+      14      1         2    2      0.000000        1.0000           0
+      15      1         3    3      0.000000        1.0000           0
+      16      1         3    3      0.000000        1.0000           0
+      17      1         3    3      0.000000        1.0000           0
+      18      1         1    1      0.000000        1.0000           0
+      19      1         1    1      0.000000        1.0000           0
+      20      1         2    2      0.000000        1.0000           0
+      21      1         2    2      0.000000        1.0000           0
+      22      1         1    1      0.000000        1.0000           0
+      23      1         1    1      0.000000        1.0000           0
+      24      1         2    2      0.000000        1.0000           0
+      25      1         2    2      0.000000        1.0000           0
+      26      1         1    1      0.000000        1.0000           0
+      27      1         2    2      0.000000        1.0000           0
+
+      26 !NBOND: bonds
+       1       2       2       3       3       4       4       5
+       5       6       6       7       7       8       8       9
+       9      10      10      11      11      12      12      13
+      13      14      14      15      15      16      16      17
+      17      18      18      19      19      20      20      21
+      21      22      22      23      23      24      24      25
+      25      26      26      27
+
+      25 !NTHETA: angles
+      13      14      15       7       8       9       6       7       8
+      16      17      18      15      16      17       2       3       4
+       4       5       6       9      10      11      11      12      13
+      14      15      16       1       2       3       3       4       5
+      10      11      12      12      13      14      25      26      27
+       5       6       7       8       9      10      17      18      19
+      18      19      20      22      23      24      21      22      23
+      19      20      21      20      21      22      23      24      25
+      24      25      26
+
+      43 !NPHI: dihedrals
+       1       2       3       4       1       2       3       4
+       2       3       4       5       2       3       4       5
+       3       4       5       6       3       4       5       6
+       4       5       6       7       4       5       6       7
+       5       6       7       8       6       7       8       9
+       7       8       9      10       8       9      10      11
+       8       9      10      11       9      10      11      12
+       9      10      11      12      10      11      12      13
+      10      11      12      13      11      12      13      14
+      11      12      13      14      12      13      14      15
+      12      13      14      15      13      14      15      16
+      14      15      16      17      15      16      17      18
+      15      16      17      18      16      17      18      19
+      16      17      18      19      17      18      19      20
+      17      18      19      20      18      19      20      21
+      18      19      20      21      19      20      21      22
+      19      20      21      22      20      21      22      23
+      20      21      22      23      21      22      23      24
+      21      22      23      24      22      23      24      25
+      22      23      24      25      23      24      25      26
+      23      24      25      26      24      25      26      27
+      24      25      26      27
+
+       0 !NIMPHI: impropers
+
+
+       0 !NDON: donors
+
+
+       0 !NACC: acceptors
+
+
+       0 !NNB
+
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0
+
+       1       0 !NGRP
+       0       0       0
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/images/unfrustrated_t=0tau_LR.jpg b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/images/unfrustrated_t=0tau_LR.jpg
new file mode 100644
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diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated.lt
new file mode 100644
index 0000000000..0dc1f5dd05
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated.lt
@@ -0,0 +1,255 @@
+# This file defines a pair of coarse-grained protein models used in:
+# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
+# (http://www.pnas.org/content/101/36/13192)
+
+
+1beadUnfrustrated {
+
+  # Note: the "unfrustrated" model is kind of funny looking.  (My apologies.)
+
+  # There are 3 atom types (referred to above as B, L, and N)
+  # Define their masses:
+
+  write_once("Data Masses") {
+    @atom:B   1.0
+    @atom:L   1.0
+    @atom:N   1.0
+  }
+
+  # AtomID  MoleculeID  AtomType  Charge   X        Y         Z
+
+  write("Data Atoms") {
+    $atom:a1  $mol  @atom:L  0.0   -1.3969548 1.7525716 -0.28565118
+    $atom:a2  $mol  @atom:B  0.0   -0.66847917 1.0738923 -0.39651074
+    $atom:a3  $mol  @atom:L  0.0   -0.16610379 1.0893417 0.44519456
+    $atom:a4  $mol  @atom:B  0.0   0.42244126 0.35006314 0.15979926
+    $atom:a5  $mol  @atom:L  0.0   1.2844393 0.55103218 0.64505356
+    $atom:a6  $mol  @atom:N  0.0   1.9703715 0.37775946 -0.05267634
+    $atom:a7  $mol  @atom:N  0.0   2.574926 -0.30399114 0.34330503
+    $atom:a8  $mol  @atom:N  0.0   2.029546 -1.1256647 0.19829852
+    $atom:a9  $mol  @atom:B  0.0   1.0936146 -0.76054936 0.1043528
+    $atom:a10 $mol  @atom:L  0.0   0.74888247 -0.81165991 1.0334863
+    $atom:a11 $mol  @atom:B  0.0   -0.069536333 -0.26815389 0.94356636
+    $atom:a12 $mol  @atom:L  0.0   -0.65671052 -0.522532 1.7113065
+    $atom:a13 $mol  @atom:N  0.0   -1.5278507 -0.10774689 1.4611921
+    $atom:a14 $mol  @atom:L  0.0   -2.1958878 -0.8403146 1.5521738
+    $atom:a15 $mol  @atom:N  0.0   -2.6058074 -0.86553455 0.64397232
+    $atom:a16 $mol  @atom:N  0.0   -1.8447588 -1.1286421 0.042924693
+    $atom:a17 $mol  @atom:N  0.0   -1.5328721 -0.28576244 -0.40564841
+    $atom:a18 $mol  @atom:B  0.0   -0.69593879 0.027664412 0.064884008
+    $atom:a19 $mol  @atom:B  0.0   0.0026517494 -0.66355162 -0.11470678
+    $atom:a20 $mol  @atom:L  0.0   -0.35479285 -1.2282381 -0.86455878
+    $atom:a21 $mol  @atom:L  0.0   -0.60202976 -0.47829758 -1.4411001
+    $atom:a22 $mol  @atom:B  0.0   -0.14616501 0.20157397 -0.87098365
+    $atom:a23 $mol  @atom:B  0.0   0.7755198 -0.14153019 -0.76838748
+    $atom:a24 $mol  @atom:L  0.0   1.2465693 0.19738595 -1.5794731
+    $atom:a25 $mol  @atom:L  0.0   0.77604792 1.0612244 -1.637442
+    $atom:a26 $mol  @atom:B  0.0   0.44801303 1.1110219 -0.6900789
+    $atom:a27 $mol  @atom:L  0.0   1.0908651 1.7386382 -0.24229241
+  }
+
+  # bond-ID   bond-Type       atom-ID  atom-ID
+
+  write("Data Bonds") {
+    $bond:b1 @bond:backbone  $atom:a1 $atom:a2
+    $bond:b2 @bond:backbone  $atom:a2 $atom:a3
+    $bond:b3 @bond:backbone  $atom:a3 $atom:a4
+    $bond:b4 @bond:backbone  $atom:a4 $atom:a5
+    $bond:b5 @bond:backbone  $atom:a5 $atom:a6
+    $bond:b6 @bond:backbone  $atom:a6 $atom:a7
+    $bond:b7 @bond:backbone  $atom:a7 $atom:a8
+    $bond:b8 @bond:backbone  $atom:a8 $atom:a9
+    $bond:b9 @bond:backbone  $atom:a9 $atom:a10
+    $bond:b10 @bond:backbone  $atom:a10 $atom:a11
+    $bond:b11 @bond:backbone  $atom:a11 $atom:a12
+    $bond:b12 @bond:backbone  $atom:a12 $atom:a13
+    $bond:b13 @bond:backbone  $atom:a13 $atom:a14
+    $bond:b14 @bond:backbone  $atom:a14 $atom:a15
+    $bond:b15 @bond:backbone  $atom:a15 $atom:a16
+    $bond:b16 @bond:backbone  $atom:a16 $atom:a17
+    $bond:b17 @bond:backbone  $atom:a17 $atom:a18
+    $bond:b18 @bond:backbone  $atom:a18 $atom:a19
+    $bond:b19 @bond:backbone  $atom:a19 $atom:a20
+    $bond:b20 @bond:backbone  $atom:a20 $atom:a21
+    $bond:b21 @bond:backbone  $atom:a21 $atom:a22
+    $bond:b22 @bond:backbone  $atom:a22 $atom:a23
+    $bond:b23 @bond:backbone  $atom:a23 $atom:a24
+    $bond:b24 @bond:backbone  $atom:a24 $atom:a25
+    $bond:b25 @bond:backbone  $atom:a25 $atom:a26
+    $bond:b26 @bond:backbone  $atom:a26 $atom:a27
+  }
+
+  # (3-body) Angles are specified below
+
+  # (4-body) Dihedrals must be defined explicitly for every quartet of atoms.
+  #          (These interactions are not determined by atom type.)
+  #
+  #          Note that some quartets of atoms are listed because their
+  #          potentials contain multiple terms in the Fourier expansion.
+  #          (IE. multiple cosines... Be sure to use "-overlay-dihedrals"!)
+  #
+  # dihedral-ID   dihedral-Type    atom-ID  atom-ID  atom-ID  atom-ID
+
+  write("Data Dihedrals") {
+    $dihedral:d1a @dihedral:beta1  $atom:a1 $atom:a2 $atom:a3 $atom:a4
+    $dihedral:d1b @dihedral:beta2  $atom:a1 $atom:a2 $atom:a3 $atom:a4
+    $dihedral:d2a @dihedral:beta1  $atom:a2 $atom:a3 $atom:a4 $atom:a5
+    $dihedral:d2b @dihedral:beta2  $atom:a2 $atom:a3 $atom:a4 $atom:a5
+    $dihedral:d3a @dihedral:beta1  $atom:a3 $atom:a4 $atom:a5 $atom:a6
+    $dihedral:d3b @dihedral:beta2  $atom:a3 $atom:a4 $atom:a5 $atom:a6
+    $dihedral:d4a @dihedral:beta1  $atom:a4 $atom:a5 $atom:a6 $atom:a7
+    $dihedral:d4b @dihedral:beta2  $atom:a4 $atom:a5 $atom:a6 $atom:a7
+    $dihedral:d5  @dihedral:turn1  $atom:a5 $atom:a6 $atom:a7 $atom:a8
+    $dihedral:d6  @dihedral:turn2  $atom:a6 $atom:a7 $atom:a8 $atom:a9
+    $dihedral:d7  @dihedral:turn3  $atom:a7 $atom:a8 $atom:a9 $atom:a10
+    $dihedral:d8a @dihedral:beta1  $atom:a8 $atom:a9 $atom:a10 $atom:a11
+    $dihedral:d8b @dihedral:beta2  $atom:a8 $atom:a9 $atom:a10 $atom:a11
+    $dihedral:d9a @dihedral:beta1  $atom:a9 $atom:a10 $atom:a11 $atom:a12
+    $dihedral:d9b @dihedral:beta2  $atom:a9 $atom:a10 $atom:a11 $atom:a12
+    $dihedral:d10a @dihedral:beta1  $atom:a10 $atom:a11 $atom:a12 $atom:a13
+    $dihedral:d10b @dihedral:beta2  $atom:a10 $atom:a11 $atom:a12 $atom:a13
+    $dihedral:d11a @dihedral:beta1  $atom:a11 $atom:a12 $atom:a13 $atom:a14
+    $dihedral:d11b @dihedral:beta2  $atom:a11 $atom:a12 $atom:a13 $atom:a14
+    $dihedral:d12a @dihedral:beta1  $atom:a12 $atom:a13 $atom:a14 $atom:a15
+    $dihedral:d12b @dihedral:beta2  $atom:a12 $atom:a13 $atom:a14 $atom:a15
+    $dihedral:d13  @dihedral:turn4  $atom:a13 $atom:a14 $atom:a15 $atom:a16
+    $dihedral:d14  @dihedral:turn5  $atom:a14 $atom:a15 $atom:a16 $atom:a17
+    $dihedral:d15a @dihedral:alpha1  $atom:a15 $atom:a16 $atom:a17 $atom:a18
+    $dihedral:d15b @dihedral:alpha2  $atom:a15 $atom:a16 $atom:a17 $atom:a18
+    $dihedral:d16a @dihedral:alpha1  $atom:a16 $atom:a17 $atom:a18 $atom:a19
+    $dihedral:d16b @dihedral:alpha2  $atom:a16 $atom:a17 $atom:a18 $atom:a19
+    $dihedral:d17a @dihedral:alpha1  $atom:a17 $atom:a18 $atom:a19 $atom:a20
+    $dihedral:d17b @dihedral:alpha2  $atom:a17 $atom:a18 $atom:a19 $atom:a20
+    $dihedral:d18a @dihedral:alpha1  $atom:a18 $atom:a19 $atom:a20 $atom:a21
+    $dihedral:d18b @dihedral:alpha2  $atom:a18 $atom:a19 $atom:a20 $atom:a21
+    $dihedral:d19a @dihedral:alpha1  $atom:a19 $atom:a20 $atom:a21 $atom:a22
+    $dihedral:d19b @dihedral:alpha2  $atom:a19 $atom:a20 $atom:a21 $atom:a22
+    $dihedral:d20a @dihedral:alpha1  $atom:a20 $atom:a21 $atom:a22 $atom:a23
+    $dihedral:d20b @dihedral:alpha2  $atom:a20 $atom:a21 $atom:a22 $atom:a23
+    $dihedral:d21a @dihedral:alpha1  $atom:a21 $atom:a22 $atom:a23 $atom:a24
+    $dihedral:d21b @dihedral:alpha2  $atom:a21 $atom:a22 $atom:a23 $atom:a24
+    $dihedral:d22a @dihedral:alpha1  $atom:a22 $atom:a23 $atom:a24 $atom:a25
+    $dihedral:d22b @dihedral:alpha2  $atom:a22 $atom:a23 $atom:a24 $atom:a25
+    $dihedral:d23a @dihedral:alpha1  $atom:a23 $atom:a24 $atom:a25 $atom:a26
+    $dihedral:d23b @dihedral:alpha2  $atom:a23 $atom:a24 $atom:a25 $atom:a26
+    $dihedral:d24a @dihedral:alpha1  $atom:a24 $atom:a25 $atom:a26 $atom:a27
+    $dihedral:d24b @dihedral:alpha2  $atom:a24 $atom:a25 $atom:a26 $atom:a27
+  }
+
+  # All consecutively bonded triplets of atoms same 3-body bond-angle 
+  # interaction parameters.  Of coarse, we could specify them all explicitly
+  # (as we did for the dihedrals above), but I wanted to show how to specify
+  # angles by atom type instead.  (You can do this for dihedrals & impropers
+  # also.)
+
+  #     angle-Type     atom-Type  atom-Type  atom-Type   bond-Type bond-Type
+
+  write_once("Data Angles By Type") {
+    @angle:backbone @atom:* @atom:* @atom:*  @bond:* @bond:*
+  }
+
+  # (The "*" is a wildcard character.  I use "*" to denote any atom-type or
+  #  bond-type which is defined within the current namespace: 1beadUnfrustrated)
+
+
+  # 2-body (non-bonded) interactions:
+  #
+  #   Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6)
+  #
+  #              i       j           pairstylename             eps      sig K L
+  #
+  write_once("In Settings") {
+    pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0          1.0 1 -1
+    pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0
+    pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0
+    pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1
+    pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25         1.0 1 0
+    pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0
+  }
+
+
+  # 2-body (bonded) interactions:
+  #
+  #   Ubond(r) = (k/2)*(r-0)^2
+  #
+  #   The corresponding command is:
+  #
+  #                  bond-Type   bondstylename     k    r0
+
+  write_once("In Settings") {
+    bond_coeff     @bond:backbone   harmonic    100.0  1.0
+  }
+
+  # 3-body interactions in this example are listed by atomType and bondType
+  # The atomIDs involved are determined automatically.  The forumula used is:
+  #
+  # Uangle(theta) = (k/2)*(theta-theta0)^2   
+  #     (k in kcal/mol/rad^2, theta0 in degrees)
+  #
+  #                 angle-Type   anglestylename    k         theta0
+
+  write_once("In Settings") {
+    angle_coeff    @angle:backbone  harmonic   13.3333333333  105.0
+  }
+
+  # 4-body interactions in this example are listed by atomType and bondType
+  # The atomIDs involved are determined automatically.  The forumula used is:
+  #
+  # Udihedral(phi) = K * (1 + cos(n*phi - d))
+  #
+  #     The d parameter is in degrees, K is in kcal/mol/rad^2.
+  #
+  # The corresponding command is:
+  #
+  # dihedral_coeff dihedralType   dihedralstylename  K  n   d   w
+  #    ("w" is the weight for 1-4 pair interactions, which we set to 0)
+
+  # NOTE: Currently, dihedral_coeff charmm does not allow non-integer d 
+  #       parameters.  I'm hoping this will be fixed eventually.
+
+  write_once("In Settings") {
+    # Correct version:
+    #dihedral_coeff @dihedral:alpha1  charmm  -1.5   1  57.2957795   0.0
+    # Replacing with
+    dihedral_coeff @dihedral:alpha1  charmm  -1.5    1  57           0.0
+    # Correct version:
+    #dihedral_coeff @dihedral:alpha2  charmm   0.375 2  114.591559   0.0
+    # Replacing with
+    dihedral_coeff @dihedral:alpha2  charmm   0.375  2  115          0.0
+    dihedral_coeff @dihedral:beta1   charmm  -1.5    1  180          0.0
+    dihedral_coeff @dihedral:beta2   charmm   0.375  2  360          0.0
+    dihedral_coeff @dihedral:turn1   charmm  -3.0    1   90          0.0
+    # Correct version:
+    # dihedral_coeff @dihedral:turn2   charmm  -3.0  1  11.4591559   0.0
+    # Replacing with
+    dihedral_coeff @dihedral:turn2   charmm  -3.0    1  11           0.0
+    dihedral_coeff @dihedral:turn3   charmm  -3.0    1 -90           0.0
+    dihedral_coeff @dihedral:turn4   charmm   0.0    1   0           0.0
+    dihedral_coeff @dihedral:turn5   charmm   0.0    1   0           0.0
+  }
+
+  write_once("In Settings") {
+    # Optional: define the atoms in the "proteins" group
+    group proteins type @atom:B
+    group proteins type @atom:L
+    group proteins type @atom:N
+  }
+
+  # LAMMPS has many available force field styles (and atom styles). 
+  # Here, we pick the ones which work well for this molecular model:
+
+  write_once("In Init") {
+    # --- Default options for the "1BeadUnfrustrated" protein model ---
+    # ---             (These can be overridden later.)              ---
+    units           lj
+    atom_style      full
+    bond_style      hybrid harmonic
+    angle_style     hybrid harmonic
+    dihedral_style  hybrid charmm
+    pair_style      hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0
+    pair_modify     mix arithmetic
+    special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
+  }
+
+} # 1beadUnfrustrated
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated_variants.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated_variants.lt
new file mode 100644
index 0000000000..cbc8fe217c
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated_variants.lt
@@ -0,0 +1,45 @@
+import "1beadUnfrustrated.lt"
+
+
+# Alternate starting conformation (same molecule):
+
+
+1beadUnfolded inherits 1beadUnfrustrated {
+
+  # This molecule "inherits" all of its features from "1beadUnfrustrated"
+  # Here we override the atomic positions with new coordinates:
+
+  #  AtomID MoleculeID AtomType Charge   X        Y         Z
+
+  write("Data Atoms") {
+    $atom:a1   $mol   @atom:L    0.0    -2.4      1.7      -0.0
+    $atom:a2   $mol   @atom:B    0.0    -1.8      1.7       0.8
+    $atom:a3   $mol   @atom:L    0.0    -1.2      2.5       0.8
+    $atom:a4   $mol   @atom:B    0.0    -0.6      2.5      -0.0
+    $atom:a5   $mol   @atom:L    0.0     0.0      1.7      -0.0
+    $atom:a6   $mol   @atom:B    0.0     0.6      1.7       0.8
+    $atom:a7   $mol   @atom:N    0.0     1.2      2.5       0.8
+    $atom:a8   $mol   @atom:N    0.0     1.8      2.5      -0.0
+    $atom:a9   $mol   @atom:B    0.0     2.4      1.7      -0.0
+    $atom:a10  $mol   @atom:L    0.0     3.0      1.7      -0.8
+    $atom:a11  $mol   @atom:B    0.0     3.0      0.7      -0.8
+    $atom:a12  $mol   @atom:L    0.0     3.0      0.1      -0.0
+    $atom:a13  $mol   @atom:B    0.0     3.8     -0.5      -0.0
+    $atom:a14  $mol   @atom:L    0.0     3.8     -1.1      -0.8
+    $atom:a15  $mol   @atom:N    0.0     3.0     -1.7      -0.8
+    $atom:a16  $mol   @atom:N    0.0     3.0     -1.7       0.2
+    $atom:a17  $mol   @atom:N    0.0     2.4     -2.5       0.2
+    $atom:a18  $mol   @atom:B    0.0     1.8     -2.5      -0.6
+    $atom:a19  $mol   @atom:B    0.0     1.2     -1.7      -0.6
+    $atom:a20  $mol   @atom:L    0.0     0.6     -1.7       0.2
+    $atom:a21  $mol   @atom:L    0.0    -0.0     -2.5       0.2
+    $atom:a22  $mol   @atom:B    0.0    -0.6     -2.5      -0.6
+    $atom:a23  $mol   @atom:B    0.0    -1.2     -1.7      -0.6
+    $atom:a24  $mol   @atom:L    0.0    -1.8     -1.7       0.2
+    $atom:a25  $mol   @atom:L    0.0    -2.4     -2.5       0.2
+    $atom:a26  $mol   @atom:B    0.0    -3.0     -2.5      -0.6
+    $atom:a27  $mol   @atom:L    0.0    -3.6     -1.7      -0.6
+  }
+
+} # 1beadUnfolded
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/system.lt
new file mode 100644
index 0000000000..5ebe6efb88
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/system.lt
@@ -0,0 +1,11 @@
+import "1beadUnfrustrated_variants.lt"
+
+
+protein = new 1beadUnfolded   # (unfolded conformation, unfrustrated protein)
+
+
+write_once("Data Boundary") {
+  0.0  27.0  xlo xhi
+  0.0  27.0  ylo yhi
+  0.0  27.0  zlo zhi
+}
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.min b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.min
new file mode 100644
index 0000000000..8eb3a03cbb
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.min
@@ -0,0 +1,19 @@
+# -- Init section --
+
+include system.in.init
+
+# -- Atom definition section --
+
+read_data system.data
+
+# -- Settings Section --
+
+include system.in.settings
+
+# -- Run section --
+
+dump            1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
+
+minimize 1.0e-5 1.0e-7 500 2000
+
+write_data  system_after_min.data
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.nvt
new file mode 100644
index 0000000000..e49206ee3a
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.nvt
@@ -0,0 +1,46 @@
+# -- Init Section --
+
+include system.in.init
+
+# -- Atom Definition Section --
+
+# I you want to be careful, you can minimize the system first.  
+# (Try using "run.in.min" and uncomment the line below.)
+# read_data system_after_min.data
+
+read_data system.data
+
+# -- Settings Section --
+
+include system.in.settings
+
+# -- Run Section --
+
+
+timestep        0.025
+dump            1 all custom 50 traj_nvt.lammpstrj id mol type x y z ix iy iz
+
+# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
+# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
+
+fix fxlan all langevin 0.39 0.39 1.0 48279
+fix fxnve all nve
+
+# Notes:
+# The temperature is in reduced units and is set to 0.39
+# which is the folding temperature for the unfrustrated protein.
+# The inverse-damping-rate "damp" (which has units of time) is set to 1.0,
+# as it was in the paper.  (Hopefully folding times should be similar.)
+# (See http://lammps.sandia.gov/doc/fix_langevin.html)
+
+
+thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
+thermo_modify   norm no  #(report total energy not energy / num_atoms)
+thermo          50     #(time interval for printing out "thermo" data)
+
+#restart         100000000  restart_nvt
+
+run		8000
+
+write_data  system_after_nvt.data
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/README.TXT
new file mode 100644
index 0000000000..eda6a1ca22
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/README.TXT
@@ -0,0 +1,44 @@
+# -------- REQUIREMENTS: ---------
+# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
+#   http://lammps.sandia.gov/doc/Section_start.html#start_3
+# 2) It also may require additional features and bug fixes for LAMMPS.
+#   be sure to download and copy the "additional_lammps_code" from 
+#   http://moltemplate.org     (upper-left corner menu)
+# 3) Unpack it
+# 4) copy the .cpp and .h files to the src folding of your lammps installation.
+# 5) Compile LAMMPS.
+
+This is an example of a very simple coarse-grained protein.
+
+This example contains a 1-bead (C-alpha model) representation of the
+"unfrustrated" 4-helix bundle model used in this paper:
+G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010)
+
+In this model, there are three atom-types (bead-types), H, L, and N
+representing one amino-acid each.  The "H" beads represent the hydrophobic
+amino acids, and are attracted to eachother with a strength of "1.0" 
+(in dimensionless units of "epsilon").  The "L" and "N" atoms are
+hydrophilic and purely repulsive, and only differ in their secondary-structure
+propensity (ie their dihedral parameters).
+
+The dihedral-interaction is bi-stable with two deep local minima (corresponding
+to helix-like and sheet-like secondary structure).  You can adjust the bias 
+in favor of one minima or another by modifying the angle-shift parameter in 
+the appropriate "dihedral_coeff" command in the other .lt file.
+
+A definition for the 4-sheet beta-barell protein model is also included.
+If you want to simulate that molecule instead, then edit the "system.lt"
+file (in the "moltemplate_files" subdirectory), and replace this line:
+prot = new 4HelixBundle
+   with
+prot = new 4SheetBundle
+
+-------------
+Instructions on how to build LAMMPS input files and 
+run a short simulation are provided in other README files.
+
+step 1)
+README_setup.sh
+
+step2)
+README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/README_run.sh
new file mode 100755
index 0000000000..45bd2d451d
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/README_run.sh
@@ -0,0 +1,31 @@
+# You would probably run lammps this way:
+#
+# lmp_ubuntu -i run.in.nvt
+
+# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer
+# to the input scripts & data files you created earlier when you ran moltemplate
+# system.in.init, system.in.settings, system.data
+
+
+
+
+# -----------------------------------
+
+
+
+LAMMPS_COMMAND="lmp_ubuntu"
+
+# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
+# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary.
+
+# Run lammps using the following 3 commands:
+
+"$LAMMPS_COMMAND" -i run.in.min    # minimize         (OPTIONAL)
+"$LAMMPS_COMMAND" -i run.in.nvt    # production run
+
+# Alternately, if you have MPI installed, try something like this:
+
+#NUMPROCS=4
+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min    # minimize  (OPTIONAL)
+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt    # production run
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/README_setup.sh
new file mode 100755
index 0000000000..fa10f55724
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/README_setup.sh
@@ -0,0 +1,23 @@
+# Use these commands to generate the LAMMPS input script and data file
+# (and other auxilliary files):
+
+
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+  # run moltemplate
+
+  moltemplate.sh -overlay-dihedrals system.lt
+
+  # This will generate various files with names ending in *.in* and *.data. 
+  # These files are the input files directly read by LAMMPS.  Move them to 
+  # the parent directory (or wherever you plan to run the simulation).
+
+  mv -f system.in* system.data ../
+
+  # Optional:
+  # The "./output_ttree/" directory is full of temporary files generated by 
+  # moltemplate.  They can be useful for debugging, but are usually thrown away.
+  rm -rf output_ttree/
+
+cd ../
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/README_visualize.txt
new file mode 100644
index 0000000000..019afc1444
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/README_visualize.txt
@@ -0,0 +1,87 @@
+
+ ------- To view a lammps trajectory in VMD --------
+
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.  
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu  Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+   topo readlammpsdata system.data full
+   animate write psf system.psf
+
+2) 
+
+Later, to Load a trajectory in VMD:
+
+  Start VMD
+  Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+  (Don't close the window yet.)
+ -Browse to select the trajectory file.
+  If necessary, for "file type" select: "LAMMPS Trajectory"
+  Load it.
+
+   ----  A note on trajectory format: -----
+If the trajectory is a DUMP file, then make sure the it contains the
+information you need for pbctools (see below.  I've been using this 
+command in my LAMMPS scripts to create the trajectories:
+
+  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
+
+It's a good idea to use an atom_style which supports molecule-ID numbers 
+so that you can assign a molecule-ID number to each atom.  (I think this 
+is needed to wrap atom coordinates without breaking molecules in half.)
+
+Of course, you don't have to save your trajectories in DUMP format, 
+(other formats like DCD work fine)  I just mention dump files 
+because these are the files I'm familiar with.
+
+3) -----  Wrap the coordinates to the unit cell
+          (without cutting the molecules in half)
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu  Extensions->Tk Console
+d) Try entering these commands:
+
+    pbc wrap -compound res -all
+    pbc box
+
+    ----- Optional ----
+    Sometimes the solvent or membrane obscures the view of the solute.
+    It can help to shift the location of the periodic boundary box 
+    To shift the box in the y direction (for example) do this:
+
+    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
+    pbc box -shiftcenterrel {0.0 0.15 0.0}
+
+    Distances are measured in units of box-length fractions, not Angstroms.
+
+    Alternately if you have a solute whose atoms are all of type 1, 
+    then you can also try this to center the box around it:
+
+    pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+4) 
+    You should check if your periodic boundary conditions are too small.
+    To do that:
+       select Graphics->Representations menu option
+       click on the "Periodic" tab, and 
+       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
+
+5) Optional: If you like, change the atom types in the PSF file so 
+   that VMD recognizes the atom types, use something like:
+
+sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
+sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
+sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
+
+(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/images/4HelixBundle_t=0.jpg b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/images/4HelixBundle_t=0.jpg
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zeRcXWYZa^a%D3JJXiTyR)b%*PZe8~?xpr5d<JYyyUN2rfUeUhn^s5h=?aNMmI(mSY
zHL+*g#O06tqgQYgzV1uajejQdlf&)>=L)k$Z@N=w>+D{-zWB{rjVH%T7wU3K924@I
zv~b@)Rju`>LS`mkRb4LPF;&zv^T;9{+leJlEPZ#c%$sg~NnpN6VaM4W<>xB>?W_`5
z`R4k2?a~R8uA8~leOrX$MkW@QPn!;NJoPF+Y4>E3r+Sg6y2|zYUZ-{~jDHwq+ZxdR
zFiK>pcH#zjF-YX`R7_hRwX<$nx2fIgrIpaayHTlmGdF}t6<(V1&#-Cg7wHLpw*@0R
zW$c^2?dVSl+1=3fW{SzucENiLl~!^w>BnmJYI?0Y(^7RkX}gx->)2k`!*Lv$e)3CK
zZd;K(v#5|W{J4KmT&bjd!vmJmKML|u8#BE&uF`Z=@n5Sdy3i|Vn`BoI(r$V#IH&&q
FO#ne>4dVa+

literal 0
HcmV?d00001

diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/images/for_visualization/psf_file_created_by_topotools/system.psf
new file mode 100644
index 0000000000..de47509ed4
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/images/for_visualization/psf_file_created_by_topotools/system.psf
@@ -0,0 +1,214 @@
+PSF
+
+       1 !NTITLE
+ REMARKS VMD generated structure x-plor psf file
+
+      73 !NATOM
+       1      1         1    1      0.000000        1.0000           0
+       2      1         1    1      0.000000        1.0000           0
+       3      1         2    2      0.000000        1.0000           0
+       4      1         2    2      0.000000        1.0000           0
+       5      1         1    1      0.000000        1.0000           0
+       6      1         1    1      0.000000        1.0000           0
+       7      1         2    2      0.000000        1.0000           0
+       8      1         2    2      0.000000        1.0000           0
+       9      1         1    1      0.000000        1.0000           0
+      10      1         1    1      0.000000        1.0000           0
+      11      1         2    2      0.000000        1.0000           0
+      12      1         2    2      0.000000        1.0000           0
+      13      1         1    1      0.000000        1.0000           0
+      14      1         1    1      0.000000        1.0000           0
+      15      1         2    2      0.000000        1.0000           0
+      16      1         2    2      0.000000        1.0000           0
+      17      1         1    1      0.000000        1.0000           0
+      18      1         1    1      0.000000        1.0000           0
+      19      1         2    2      0.000000        1.0000           0
+      20      1         2    2      0.000000        1.0000           0
+      21      1         1    1      0.000000        1.0000           0
+      22      1         1    1      0.000000        1.0000           0
+      23      1         2    2      0.000000        1.0000           0
+      24      1         2    2      0.000000        1.0000           0
+      25      1         1    1      0.000000        1.0000           0
+      26      1         1    1      0.000000        1.0000           0
+      27      1         2    2      0.000000        1.0000           0
+      28      1         2    2      0.000000        1.0000           0
+      29      1         1    1      0.000000        1.0000           0
+      30      1         1    1      0.000000        1.0000           0
+      31      1         2    2      0.000000        1.0000           0
+      32      1         2    2      0.000000        1.0000           0
+      33      1         1    1      0.000000        1.0000           0
+      34      1         1    1      0.000000        1.0000           0
+      35      1         2    2      0.000000        1.0000           0
+      36      1         2    2      0.000000        1.0000           0
+      37      1         1    1      0.000000        1.0000           0
+      38      1         1    1      0.000000        1.0000           0
+      39      1         2    2      0.000000        1.0000           0
+      40      1         2    2      0.000000        1.0000           0
+      41      1         1    1      0.000000        1.0000           0
+      42      1         1    1      0.000000        1.0000           0
+      43      1         2    2      0.000000        1.0000           0
+      44      1         2    2      0.000000        1.0000           0
+      45      1         1    1      0.000000        1.0000           0
+      46      1         1    1      0.000000        1.0000           0
+      47      1         2    2      0.000000        1.0000           0
+      48      1         2    2      0.000000        1.0000           0
+      49      1         1    1      0.000000        1.0000           0
+      50      1         1    1      0.000000        1.0000           0
+      51      1         2    2      0.000000        1.0000           0
+      52      1         2    2      0.000000        1.0000           0
+      53      1         1    1      0.000000        1.0000           0
+      54      1         1    1      0.000000        1.0000           0
+      55      1         2    2      0.000000        1.0000           0
+      56      1         2    2      0.000000        1.0000           0
+      57      1         1    1      0.000000        1.0000           0
+      58      1         1    1      0.000000        1.0000           0
+      59      1         2    2      0.000000        1.0000           0
+      60      1         2    2      0.000000        1.0000           0
+      61      1         1    1      0.000000        1.0000           0
+      62      1         1    1      0.000000        1.0000           0
+      63      1         2    2      0.000000        1.0000           0
+      64      1         2    2      0.000000        1.0000           0
+      65      1         3    3      0.000000        1.0000           0
+      66      1         3    3      0.000000        1.0000           0
+      67      1         3    3      0.000000        1.0000           0
+      68      1         3    3      0.000000        1.0000           0
+      69      1         3    3      0.000000        1.0000           0
+      70      1         3    3      0.000000        1.0000           0
+      71      1         3    3      0.000000        1.0000           0
+      72      1         3    3      0.000000        1.0000           0
+      73      1         3    3      0.000000        1.0000           0
+
+      72 !NBOND: bonds
+       1       2       2       3       3       4       4       5
+       5       6       6       7       7       8       8       9
+       9      10      10      11      11      12      12      13
+      13      14      14      15      15      16      16      65
+      17      18      17      70      18      19      19      20
+      20      21      21      22      22      23      23      24
+      24      25      25      26      26      27      27      28
+      28      29      29      30      30      31      31      32
+      32      67      33      34      33      68      34      35
+      35      36      36      37      37      38      38      39
+      39      40      40      41      41      42      42      43
+      43      44      44      45      45      46      46      47
+      47      48      48      71      49      50      50      51
+      51      52      52      53      53      54      54      55
+      55      56      56      57      57      58      58      59
+      59      60      60      61      61      62      62      63
+      63      64      64      73      65      66      66      67
+      68      69      69      70      71      72      72      73
+
+      71 !NTHETA: angles
+      16      65      66      32      67      66      48      71      72
+      64      73      72       2       3       4       3       4       5
+       6       7       8       7       8       9      10      11      12
+      11      12      13      14      15      16      18      19      20
+      19      20      21      22      23      24      23      24      25
+      26      27      28      27      28      29      30      31      32
+      34      35      36      35      36      37      38      39      40
+      39      40      41      42      43      44      43      44      45
+      46      47      48      50      51      52      51      52      53
+      54      55      56      55      56      57      58      59      60
+      59      60      61      62      63      64      15      16      65
+      31      32      67      47      48      71      63      64      73
+      34      33      68      18      17      70       1       2       3
+       4       5       6       5       6       7       8       9      10
+       9      10      11      12      13      14      13      14      15
+      17      18      19      20      21      22      21      22      23
+      24      25      26      25      26      27      28      29      30
+      29      30      31      33      34      35      36      37      38
+      37      38      39      40      41      42      41      42      43
+      44      45      46      45      46      47      49      50      51
+      52      53      54      53      54      55      56      57      58
+      57      58      59      60      61      62      61      62      63
+      17      70      69      33      68      69      65      66      67
+      68      69      70      71      72      73
+
+     122 !NPHI: dihedrals
+       4       5       6       7       8       9      10      11
+      12      13      14      15      20      21      22      23
+      24      25      26      27      28      29      30      31
+      36      37      38      39      40      41      42      43
+      44      45      46      47      52      53      54      55
+      56      57      58      59      60      61      62      63
+       2       3       4       5       6       7       8       9
+      10      11      12      13      18      19      20      21
+      22      23      24      25      26      27      28      29
+      34      35      36      37      38      39      40      41
+      42      43      44      45      50      51      52      53
+      54      55      56      57      58      59      60      61
+       3       4       5       6       1       2       3       4
+       7       8       9      10       5       6       7       8
+      11      12      13      14       9      10      11      12
+      13      14      15      16      19      20      21      22
+      17      18      19      20      23      24      25      26
+      21      22      23      24      27      28      29      30
+      25      26      27      28      29      30      31      32
+      35      36      37      38      33      34      35      36
+      39      40      41      42      37      38      39      40
+      43      44      45      46      41      42      43      44
+      45      46      47      48      51      52      53      54
+      49      50      51      52      55      56      57      58
+      53      54      55      56      59      60      61      62
+      57      58      59      60      61      62      63      64
+       4       5       6       7       8       9      10      11
+      12      13      14      15      20      21      22      23
+      24      25      26      27      28      29      30      31
+      36      37      38      39      40      41      42      43
+      44      45      46      47      52      53      54      55
+      56      57      58      59      60      61      62      63
+       2       3       4       5       6       7       8       9
+      10      11      12      13      18      19      20      21
+      22      23      24      25      26      27      28      29
+      34      35      36      37      38      39      40      41
+      42      43      44      45      50      51      52      53
+      54      55      56      57      58      59      60      61
+       3       4       5       6       1       2       3       4
+       7       8       9      10       5       6       7       8
+      11      12      13      14       9      10      11      12
+      13      14      15      16      19      20      21      22
+      17      18      19      20      23      24      25      26
+      21      22      23      24      27      28      29      30
+      25      26      27      28      29      30      31      32
+      35      36      37      38      33      34      35      36
+      39      40      41      42      37      38      39      40
+      43      44      45      46      41      42      43      44
+      45      46      47      48      51      52      53      54
+      49      50      51      52      55      56      57      58
+      53      54      55      56      59      60      61      62
+      57      58      59      60      61      62      63      64
+      68      69      70      17      33      68      69      70
+      65      66      67      32      16      65      66      67
+      71      72      73      64      48      71      72      73
+      34      33      68      69      18      17      70      69
+      68      33      34      35      70      17      18      19
+      15      16      65      66      31      32      67      66
+      47      48      71      72      63      64      73      72
+      14      15      16      65      30      31      32      67
+      46      47      48      71      62      63      64      73
+
+       0 !NIMPHI: impropers
+
+
+       0 !NDON: donors
+
+
+       0 !NACC: acceptors
+
+
+       0 !NNB
+
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0
+
+       1       0 !NGRP
+       0       0       0
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/1beadProtSci2010.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/1beadProtSci2010.lt
new file mode 100644
index 0000000000..9b4ff25354
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/1beadProtSci2010.lt
@@ -0,0 +1,274 @@
+# This file defines a family of coarse-grained protein models used in:
+# G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010)
+#
+# Strategy:
+#
+#1) First I'll define some building blocks (A16, B16, T3)
+#   which are helices, sheets and turns of a predetermined length)
+#
+#2)  Then I'll copy and paste them together to build
+#    a 4-helix bundle or a 4-strand beta-barrel.
+#    This approach is optional.  If your protein has helices which are not
+#    identical, you should probably just include all 4 helices in a single
+#    "Data Atoms" section and don't try to subdivide the protein into pieces.)
+
+
+1beadProtSci2010 {  # <-- enclose definitions in a namespace for portability
+
+  write_once("In Init") {
+    units           lj
+    atom_style      full
+    bond_style      hybrid harmonic
+    angle_style     hybrid harmonic
+    dihedral_style  hybrid fourier
+    pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0
+    pair_modify     mix arithmetic
+    special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
+  }
+
+
+  # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each)
+
+  A16 {
+
+    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
+
+    write('Data Atoms') {
+      $atom:a1  $mol:... @atom:../L  0.0      -0.4      -0.4       0.0
+      $atom:a2  $mol:... @atom:../L  0.0       0.4      -0.4       0.6
+      $atom:a3  $mol:... @atom:../H  0.0       0.4       0.4       1.2
+      $atom:a4  $mol:... @atom:../H  0.0      -0.4       0.4       1.8
+      $atom:a5  $mol:... @atom:../L  0.0      -0.4      -0.4       2.4
+      $atom:a6  $mol:... @atom:../L  0.0       0.4      -0.4       3.0
+      $atom:a7  $mol:... @atom:../H  0.0       0.4       0.4       3.6
+      $atom:a8  $mol:... @atom:../H  0.0      -0.4       0.4       4.2
+      $atom:a9  $mol:... @atom:../L  0.0      -0.4      -0.4       4.8
+      $atom:a10 $mol:... @atom:../L  0.0       0.4      -0.4       5.4
+      $atom:a11 $mol:... @atom:../H  0.0       0.4       0.4       6.0
+      $atom:a12 $mol:... @atom:../H  0.0      -0.4       0.4       6.6
+      $atom:a13 $mol:... @atom:../L  0.0      -0.4      -0.4       7.2
+      $atom:a14 $mol:... @atom:../L  0.0       0.4      -0.4       7.8
+      $atom:a15 $mol:... @atom:../H  0.0       0.4       0.4       8.4
+      $atom:a16 $mol:... @atom:../H  0.0      -0.4       0.4       9.0
+    }
+
+    write('Data Bonds') {
+      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
+      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
+      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
+      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
+      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
+      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
+      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
+      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
+      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
+      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
+      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
+      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
+      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
+      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
+      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
+    }
+
+  } # A16
+
+
+  # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each)
+
+  B16 {
+
+    #  AtomID   MoleculeID AtomType  Charge      X         Y         Z
+
+    write('Data Atoms') {
+      $atom:a1  $mol:... @atom:../L  0.0      -0.3       0.0       0.0
+      $atom:a2  $mol:... @atom:../H  0.0       0.3       0.0       0.8
+      $atom:a3  $mol:... @atom:../L  0.0      -0.3       0.0       1.6
+      $atom:a4  $mol:... @atom:../H  0.0       0.3       0.0       2.4
+      $atom:a5  $mol:... @atom:../L  0.0      -0.3       0.0       3.2
+      $atom:a6  $mol:... @atom:../H  0.0       0.3       0.0       4.0
+      $atom:a7  $mol:... @atom:../L  0.0      -0.3       0.0       4.8
+      $atom:a8  $mol:... @atom:../H  0.0       0.3       0.0       5.6
+      $atom:a9  $mol:... @atom:../L  0.0      -0.3       0.0       6.4
+      $atom:a10 $mol:... @atom:../H  0.0       0.3       0.0       7.2
+      $atom:a11 $mol:... @atom:../L  0.0      -0.3       0.0       8.0
+      $atom:a12 $mol:... @atom:../H  0.0       0.3       0.0       8.8
+      $atom:a13 $mol:... @atom:../L  0.0      -0.3       0.0       9.6
+      $atom:a14 $mol:... @atom:../H  0.0       0.3       0.0       10.4
+      $atom:a15 $mol:... @atom:../L  0.0      -0.3       0.0       11.2
+      $atom:a16 $mol:... @atom:../H  0.0       0.3       0.0       12.0
+    }
+
+    write('Data Bonds') {
+      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
+      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
+      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
+      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
+      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
+      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
+      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
+      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
+      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
+      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
+      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
+      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
+      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
+      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
+      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
+    }
+
+  } # B16
+
+  T3 { # T3 is a "turn" region consisting of 3 beads
+
+    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
+
+    write('Data Atoms') {
+      $atom:a1  $mol:... @atom:../N  0.0      -0.8       0.0       0.0
+      $atom:a2  $mol:... @atom:../N  0.0       0.0       0.55     -0.24
+      $atom:a3  $mol:... @atom:../N  0.0       0.8       0.0       0.0
+    }
+
+    write('Data Bonds') {
+      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
+      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
+    }
+
+  } # T3
+
+  # ----- Now build larger molecules using A16, B16 and T3 -------
+
+  4SheetBarrel {
+
+    sheet1 = new B16.rot(  45, 0,0,1).move(-0.793700526,-0.793700526, -6)
+    sheet2 = new B16.rot( 135, 0,0,1).move( 0.793700526,-0.793700526, -6)
+    sheet3 = new B16.rot( 225, 0,0,1).move( 0.793700526, 0.793700526, -6)
+    sheet4 = new B16.rot( 315, 0,0,1).move(-0.793700526, 0.793700526, -6)
+
+    turn1  = new T3.rot(180,1,0,0).rot(0,0,0,1).move(0,-1.3,6.6)
+    turn2  = new T3.rot(  0,1,0,0).rot(-90,0,0,1).move(0.7,-0.0,-6.9)
+    turn3  = new T3.rot(180,1,0,0).rot(-180,0,0,1).move(0,1.3,6.6)
+
+    write('Data Bonds') {
+      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:sheet1/a16
+      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:sheet2/a16
+      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:sheet3/a1
+      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:sheet2/a1
+      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:sheet3/a16
+      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:sheet4/a16
+    }
+    create_var { $mol } # molecule ID number shared by all atoms in this protein
+  }
+
+
+  4HelixBundle {
+
+    helix1 = new A16.rot( -45, 0,0,1).move(-1.12691645,-1.12691645, -4.5)
+    helix2 = new A16.rot(  45, 0,0,1).move( 1.12691645,-1.12691645, -4.5)
+    helix3 = new A16.rot( 135, 0,0,1).move( 1.12691645, 1.12691645, -4.5)
+    helix4 = new A16.rot( 225, 0,0,1).move(-1.12691645, 1.12691645, -4.5)
+
+    turn1  = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-0.2,-0.7,5.4)
+    turn2  = new T3.rot(  0,1,0,0).rot(-100,0,0,1).move(0.7,-0.15,-4.8)
+    turn3  = new T3.rot(180,1,0,0).rot(163,0,0,1).move(0.2,0.7,5.4)
+
+    write('Data Bonds') {
+      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:helix1/a16
+      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:helix2/a16
+      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:helix3/a1
+      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:helix2/a1
+      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:helix3/a16
+      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:helix4/a16
+    }
+    create_var { $mol } # molecule ID number shared by all atoms in this protein
+  }
+
+
+
+  # 2-body (non-bonded) interactions:
+  #
+  #   Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6)
+  #
+  #              i       j            pairstylename          eps sig K L
+  #
+  write_once("In Settings") {
+    pair_coeff @atom:H @atom:H  lj/charmm/coul/charmm/inter  1.0 1.0 1 -1
+    pair_coeff @atom:L @atom:L  lj/charmm/coul/charmm/inter  1.0 1.0 1 0
+    pair_coeff @atom:N @atom:N  lj/charmm/coul/charmm/inter  1.0 1.0 1 0
+  }
+  # Interactions between different atoms use "repulsive wins" mixing rules
+
+
+  #   bond_coeff     bondType    bondstylename   k     r0
+
+  write_once("In Settings") {
+    bond_coeff     @bond:backbone   harmonic    66.6   1.0
+  }
+
+
+  #   angle_coeff  angleType  anglestylename   k   theta0
+
+  write_once("In Settings") {
+    angle_coeff @angle:backbone   harmonic    66.6  105.0
+  }
+
+  # We use the same bond-angle forces whenever 
+  # there are 3 consecutively-bonded atoms:
+  #
+  # angleType       atomtypes1 2 3   bondtypes1 2
+
+  write_once("Data Angles By Type") {
+    @angle:backbone    @atom:*  @atom:*  @atom:*   @bond:*  @bond:*
+  }
+
+
+
+  # From the Bellesia et al 2010 paper:
+  #             for helices: U_{dih}(\phi) = 1.2*(cos(3\phi) + cos(\phi+\delta))
+  #               for turns: U_{dih}(\phi) = 0.2*cos(3\phi)
+  #
+  # General formula used for "dihedral_style fourier":
+  # U_{dih}(\phi) = \Sum_{i=1}^m  K_i [ 1.0 + cos(n_i \phi - d_i) ]
+  #
+  # Syntax:
+  #                dihedralType dihedralstyle m  K_1 n_1 d_1  K2 n_2 d_2 ...
+
+  write_once("In Settings") {
+    dihedral_coeff @dihedral:delta60_0 fourier 2 2.167862 3 0 2.167862 1 -60.0
+    dihedral_coeff @dihedral:delta62_5 fourier 2 2.167862 3 0 2.167862 1 -62.5
+    dihedral_coeff @dihedral:delta65_0 fourier 2 2.167862 3 0 2.167862 1 -65.0
+    dihedral_coeff @dihedral:turn      fourier 1 0.361310 3 0
+    # Note: 2.167862=1.2*epsilon and 0.361310=0.2*epsilon.
+  }
+
+
+  #   dihedralType         atomtypes1 2 3 4               bondtypes1 2 3
+
+  write_once("Data Dihedrals By Type") {
+    @dihedral:delta60_0  @atom:H  @atom:L  @atom:H  @atom:L    *  *  *
+    @dihedral:delta60_0  @atom:H  @atom:H  @atom:L  @atom:L    *  *  *
+    @dihedral:delta60_0  @atom:H  @atom:L  @atom:L  @atom:H    *  *  *
+    @dihedral:delta60_0  @atom:L  @atom:H  @atom:H  @atom:L    *  *  *
+    @dihedral:turn       @atom:N  @atom:*  @atom:*  @atom:*    *  *  *
+  }
+  # Note: This next rule is not needed:
+  # @dihedral:turn       @atom:*  @atom:*  @atom:*  @atom:N    *  *  *
+  #       (By reflection symmetry, it's equivalent to the rule above.)
+  #
+  # Note: The example in ../../membrane+protein/moltemplate_files/
+  #       demonstrates how to define dihedral angles for this model
+  #       in an alternate way which might be easier to understand.
+
+
+  #  --- Mass Units ---
+  # There are 3 atom types (referred to above as ../H, ../L, and ../N)
+  # Define their masses (in reduced units):
+
+  write_once("Data Masses") {
+    @atom:H   1.0
+    @atom:L   1.0
+    @atom:N   1.0
+  }
+
+
+} # 1beadProtSci2010 (namespace)
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/README.sh b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/README.sh
new file mode 100755
index 0000000000..852b9b76f2
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/README.sh
@@ -0,0 +1,13 @@
+# run moltemplate this way
+
+moltemplate.sh system.lt
+
+# This will generate various files with names ending in *.in* and *.data
+# which are needed by LAMMPS.
+
+#  ------ Other versions: --------
+#
+# If you are using the "other_versions/charmm/1beadProtSci2010.lt" file,
+# then you must run moltemplate this way:
+#
+# moltemplate.sh -overlay-dihdedrals system.lt
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/README.TXT
new file mode 100644
index 0000000000..82bc8c5c43
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/README.TXT
@@ -0,0 +1,13 @@
+This directory contains other versions of the same molecule
+(with the same force-field), implemented in different ways.
+
+charmm/1beadProtSci2010.lt   <-- This applies multiple "charmm" dihedral angle
+                                 forces to the same quartet of atoms to create
+                                 a Fourier series. (No packages needed.)
+
+                                 NOTE: You must run moltemplate this way:
+
+                                 moltemplate.sh -overlay-dihdedrals system.lt
+
+class2/1beadProtSci2010.lt   <-- This uses the "class2" dihedral angles forces
+                                 (You must build LAMMPS with the CLASS2 package)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/charmm/1beadProtSci2010.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/charmm/1beadProtSci2010.lt
new file mode 100644
index 0000000000..d57186bee7
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/charmm/1beadProtSci2010.lt
@@ -0,0 +1,411 @@
+# This file defines a family of coarse-grained protein models used in:
+# G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010)
+# 
+#
+# For portability, all definitions in this file are enclosed within
+# the "1beadProtSci2010" namespace.  To access them, put 
+# "using namespace 1beadProtSci2010" in your LT file.
+
+# Strategy:
+#
+#1) First I'll define some building blocks
+#   (short helices, sheets and turns of a predetermined length)
+#
+#2)  Then I'll cut and paste them together to build
+#   a 4-helix bundle or a 4-strand beta-barrel.
+#
+#   Doing it this way is optional.  It's simpler (but longer) to simply write
+#   out the entire sequence of all 73 atoms in a single "Data Atoms" section.
+#   (IE. Don't try to subdivide it.)  It's also simpler to explicitly list the
+#   72 bonds, 71 3-body angles and 70 4-body dihedral angle interactions
+#   manually (instead of inferring them from the atom type).  If your protein
+#   has helices which are not identical, this would probably be easier.
+#   Use whichever style you prefer.
+#   
+#
+# Note that atom types, bond types, angle types, and dihedral types 
+# are shared between all molecules defined in the "1beadProtSci2010" family.
+# (That's why there is a "../" in their path-names. Otherwise atom, bond,
+#  angle types, etc... are not shared between different molecules.)
+#
+#    Confusing detail:
+# Each molecule in LAMMPS can be assigned a unique molecule-ID (an integer).
+# These are represented by the "$mol" variable written next to each atom.
+# Our protein has multiple subunits (in this case: helices, sheets, turns).
+# Because we want the subunits to share the same molecule-ID counter we use
+# "$mol:..." instead of "$mol" which tells moltemplate to search for the 
+# parent molecule's ID.  This is optional.  If it bothers you, just use "$mol"
+
+
+
+1beadProtSci2010 {
+
+  write_once("In Init") {
+    # -- Default styles for "1beadProtSci2010" --
+    units           lj
+    atom_style      full
+    # (Hybrid force fields were not necessary but are used for portability.)
+    bond_style      hybrid harmonic
+    angle_style     hybrid harmonic
+    dihedral_style  hybrid charmm
+    pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0
+
+    # If charges are needed, (assuming biopolymers), try one of:
+    #dielectric      80.0
+    #pair_style      hybrid lj/cut/coul/debye 0.1 4.0
+    # or (for short distances, below a couple nm)
+    #pair_style      hybrid lj/charmm/coul/charmm/implicit 3.5 4.0
+
+    pair_modify     mix arithmetic
+    special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
+  }
+
+
+  # ----  Building blocks: A16, B16, Turn3 ----
+
+  # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each)
+
+  A16 {
+
+    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
+
+    write('Data Atoms') {
+      $atom:a1  $mol:... @atom:../L  0.0      -0.4      -0.4       0.0
+      $atom:a2  $mol:... @atom:../L  0.0       0.4      -0.4       0.6
+      $atom:a3  $mol:... @atom:../H  0.0       0.4       0.4       1.2
+      $atom:a4  $mol:... @atom:../H  0.0      -0.4       0.4       1.8
+      $atom:a5  $mol:... @atom:../L  0.0      -0.4      -0.4       2.4
+      $atom:a6  $mol:... @atom:../L  0.0       0.4      -0.4       3.0
+      $atom:a7  $mol:... @atom:../H  0.0       0.4       0.4       3.6
+      $atom:a8  $mol:... @atom:../H  0.0      -0.4       0.4       4.2
+      $atom:a9  $mol:... @atom:../L  0.0      -0.4      -0.4       4.8
+      $atom:a10 $mol:... @atom:../L  0.0       0.4      -0.4       5.4
+      $atom:a11 $mol:... @atom:../H  0.0       0.4       0.4       6.0
+      $atom:a12 $mol:... @atom:../H  0.0      -0.4       0.4       6.6
+      $atom:a13 $mol:... @atom:../L  0.0      -0.4      -0.4       7.2
+      $atom:a14 $mol:... @atom:../L  0.0       0.4      -0.4       7.8
+      $atom:a15 $mol:... @atom:../H  0.0       0.4       0.4       8.4
+      $atom:a16 $mol:... @atom:../H  0.0      -0.4       0.4       9.0
+    }
+
+    write('Data Bonds') {
+      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
+      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
+      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
+      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
+      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
+      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
+      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
+      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
+      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
+      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
+      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
+      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
+      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
+      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
+      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
+    }
+
+  } # A16
+
+
+  # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each)
+
+  B16 {
+
+    #  AtomID   MoleculeID AtomType  Charge      X         Y         Z
+
+    write('Data Atoms') {
+      $atom:a1  $mol:... @atom:../L  0.0      -0.3       0.0       0.0
+      $atom:a2  $mol:... @atom:../H  0.0       0.3       0.0       0.8
+      $atom:a3  $mol:... @atom:../L  0.0      -0.3       0.0       1.6
+      $atom:a4  $mol:... @atom:../H  0.0       0.3       0.0       2.4
+      $atom:a5  $mol:... @atom:../L  0.0      -0.3       0.0       3.2
+      $atom:a6  $mol:... @atom:../H  0.0       0.3       0.0       4.0
+      $atom:a7  $mol:... @atom:../L  0.0      -0.3       0.0       4.8
+      $atom:a8  $mol:... @atom:../H  0.0       0.3       0.0       5.6
+      $atom:a9  $mol:... @atom:../L  0.0      -0.3       0.0       6.4
+      $atom:a10 $mol:... @atom:../H  0.0       0.3       0.0       7.2
+      $atom:a11 $mol:... @atom:../L  0.0      -0.3       0.0       8.0
+      $atom:a12 $mol:... @atom:../H  0.0       0.3       0.0       8.8
+      $atom:a13 $mol:... @atom:../L  0.0      -0.3       0.0       9.6
+      $atom:a14 $mol:... @atom:../H  0.0       0.3       0.0       10.4
+      $atom:a15 $mol:... @atom:../L  0.0      -0.3       0.0       11.2
+      $atom:a16 $mol:... @atom:../H  0.0       0.3       0.0       12.0
+    }
+
+    write('Data Bonds') {
+      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
+      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
+      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
+      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
+      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
+      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
+      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
+      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
+      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
+      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
+      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
+      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
+      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
+      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
+      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
+    }
+
+  } # B16
+
+  T3 { # T3 is a "turn" region consisting of 3 beads
+
+    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
+
+    write('Data Atoms') {
+      $atom:a1  $mol:... @atom:../N  0.0      -0.8       0.0       0.0
+      $atom:a2  $mol:... @atom:../N  0.0       0.0       0.55     -0.24
+      $atom:a3  $mol:... @atom:../N  0.0       0.8       0.0       0.0
+    }
+
+    write('Data Bonds') {
+      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
+      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
+    }
+
+  } # T3
+
+  # (Note: Again, atom types, bond-types, (dihedral-types, any variable, etc) 
+  #        can be shared.  The ".." in "@atom:../CA" tells moltemplate that 
+  #        atom type CA is defined in the parent's environment. (We are 
+  #        sharing the CA atom type between both the H and P residues.
+  #        The same is true of the ".." in "@bond:../sidechain".
+  #        
+  #
+  #  Note: The "..." in "$mol:..." tells moltemplate that this molecule may
+  #        be a part of a larger molecule, and (if so) to use the larger
+  #        molecule's id number as it's own.
+
+
+
+  # ----- Now build larger molecules using A16, B16 and T3 -------
+
+  4HelixBundle {
+
+    helix1 = new A16.rot( -45, 0,0,1).move(-1.12691645,-1.12691645, 0)
+    helix2 = new A16.rot(  45, 0,0,1).move( 1.12691645,-1.12691645, 0)
+    helix3 = new A16.rot( 135, 0,0,1).move( 1.12691645, 1.12691645, 0)
+    helix4 = new A16.rot( 225, 0,0,1).move(-1.12691645, 1.12691645, 0)
+    # Note: 1.12691645 ~= 0.5*2^(1/6) + 0.4*sqrt(2)
+
+    turn1  = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-0.2,-0.7,9.9)
+    turn2  = new T3.rot(  0,1,0,0).rot(-100,0,0,1).move(0.7,-0.15,-0.3)
+    turn3  = new T3.rot(180,1,0,0).rot(163,0,0,1).move(0.2,0.7,9.9)
+
+    # Note: In the paper, this is described as the "UA2" conformation
+    # (I played around with the angles until it looked "okay".  This is not
+    #  the minimum energy conformation.  Further minimization is necessary.)
+
+    # Now bond the pieces together.
+    # (Note: angle & dihedral interactions will be generated automatically.)
+    write('Data Bonds') {
+      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:helix1/a16
+      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:helix2/a16
+      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:helix3/a1
+      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:helix2/a1
+      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:helix3/a16
+      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:helix4/a16
+    }
+    create_var { $mol } # <-- create a variable for the parent's Molecule-ID
+  }
+
+  4SheetBundle {
+
+    sheet1 = new B16.rot(  45, 0,0,1).move(-0.793700526,-0.793700526, 0)
+    sheet2 = new B16.rot( 135, 0,0,1).move( 0.793700526,-0.793700526, 0)
+    sheet3 = new B16.rot( 225, 0,0,1).move( 0.793700526, 0.793700526, 0)
+    sheet4 = new B16.rot( 315, 0,0,1).move(-0.793700526, 0.793700526, 0)
+    # Note: 0.793700526 ~= 0.5*2^(1/6) * sqrt(1/2)
+
+    turn1  = new T3.rot(180,1,0,0).rot(0,0,0,1).move(0,-1.3,12.6)
+    turn2  = new T3.rot(  0,1,0,0).rot(-90,0,0,1).move(0.7,-0.0,-0.9)
+    turn3  = new T3.rot(180,1,0,0).rot(-180,0,0,1).move(0,1.3,12.6)
+
+    write('Data Bonds') {
+      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:sheet1/a16
+      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:sheet2/a16
+      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:sheet3/a1
+      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:sheet2/a1
+      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:sheet3/a16
+      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:sheet4/a16
+    }
+    create_var { $mol } # molecule ID number shared by all atoms in this protein
+  }
+
+
+  # There are 3 atom types (referred to above as ../H, ../L, and ../N)
+  # Define their masses:
+
+  write_once("Data Masses") {
+    @atom:H   1.0
+    @atom:L   1.0
+    @atom:N   1.0
+
+  }
+
+
+
+  # --------------------------------------------------------------------
+  # -- In this example, all force field parameters are stored in the  --
+  # -- file named "In Settings".  They can also go in sections like   --
+  # -- "Data Pair Coeffs", "Data Bond Coeffs", "Data Angle Coeffs"... --
+  # --------------------------------------------------------------------
+
+
+
+
+  # 2-body (non-bonded) interactions:
+  #
+  #   Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6)
+  #
+  #              i       j           pairstylename          eps sig  K L
+  #
+  write_once("In Settings") {
+    pair_coeff @atom:H @atom:H lj/charmm/coul/charmm/inter  1.0 1.0 1 -1
+    pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter  1.0 1.0 1 0
+    pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter  1.0 1.0 1 0
+  }
+  # (Interactions between different atom types use "arithmetic" 
+  #  and "maxmax" ("repulsion-wins") mixing rules.)
+
+
+  # 2-body (bonded) interactions:
+  #
+  #   Ubond(r) = (k/2)*(r-0)^2
+  #
+  #   The corresponding command is:
+  #
+  #   bond_coeff     bondType    bondstylename   k     r0
+  #
+
+  write_once("In Settings") {
+    bond_coeff     @bond:backbone   harmonic    66.6   1.0
+  }
+
+
+
+  # 3-body interactions in this example are listed by atomType and bondType
+  # The atomIDs involved are determined automatically.  The forumula used is:
+  #
+  # Uangle(theta) = (k/2)*(theta-theta0)^2   
+  #     (k in kcal/mol/rad^2, theta0 in degrees)
+  #
+  # The corresponding command is:
+  #
+  #   angle_coeff  angleType  anglestylename   k   theta0
+
+  write_once("In Settings") {
+    angle_coeff @angle:backbone   harmonic    66.6  105.0
+  }
+
+  # Generate a "backbone" 3-body interaction whenever 3 atoms are bonded
+  # together.  We do this by to asking moltemplate to generate this 
+  # 3-body interaction whenever 3 consecutively bonded atoms satisfy
+  # the following type requirement:
+  #
+  # angleType       atomtypes1 2 3   bondtypes1 2
+
+  write_once("Data Angles By Type") {
+    @angle:backbone    *  *  *          *  *
+  }
+
+
+
+
+
+  # 4-body interactions in this example are listed by atomType and bondType
+  # The atomIDs involved are determined automatically.  The forumula used is:
+  #
+  # Udihedral(phi) = K * (1 + cos(n*phi - d))
+  #
+  #     The d parameter is in degrees, K is in kcal/mol/rad^2.
+  #
+  # The corresponding command is:
+  #
+  # dihedral_coeff dihedralType   dihedralstylename  K  n   d   w
+  #    ("w" is the weight for 1-4 pair interactions, which we set to 0)
+
+  write_once("In Settings") {
+    dihedral_coeff @dihedral:turn       charmm      0.2 3   0 0
+    dihedral_coeff @dihedral:term3      charmm      1.2 3   0 0
+
+    dihedral_coeff @dihedral:delta65_0  charmm      1.2 1 -65 0
+    dihedral_coeff @dihedral:delta62_5  charmm      1.2 1 -62 0
+    dihedral_coeff @dihedral:delta60_0  charmm      1.2 1 -60 0
+    dihedral_coeff @dihedral:delta57_5  charmm      1.2 1 -57 0
+    dihedral_coeff @dihedral:delta55_0  charmm      1.2 1 -55 0
+  }
+
+  #write_once("In Settings") {
+  #  dihedral_coeff @dihedral:turn       charmm      0.2 3   0.0 0
+  #  dihedral_coeff @dihedral:term3      charmm      1.2 3   0.0 0
+  #  dihedral_coeff @dihedral:delta65_0  charmm      1.2 1 -65.0 0
+  #  dihedral_coeff @dihedral:delta62_5  charmm      1.2 1 -62.5 0
+  #  dihedral_coeff @dihedral:delta60_0  charmm      1.2 1 -60.0 0
+  #  dihedral_coeff @dihedral:delta57_5  charmm      1.2 1 -57.5 0
+  #  dihedral_coeff @dihedral:delta55_0  charmm      1.2 1 -55.5 0
+  #}
+
+  # Generate 4-body interactions whenever 4 consecutively bonded atoms satisfy
+  # the following type requirements:
+
+  write_once("Data Dihedrals By Type") {
+    # The dihedral interaction between backbone atoms in the helix or sheet-like
+    # regions is proportional to the sum of two terms: cos(phi+delta)+cos(3*phi)
+    # where delta is a constant used to control the bias between helices/sheets.
+    # As of 2013-4-07, the "fourier", "table", "class2", and "charmm",
+    " dihedral_styles can implement this potential.
+    # However dihedral_style "charmm" can only handle one cosine term at a time.
+    # So we use two commands to create two dihedral interactions for the same
+    # set of of four atoms ("cos3" and "delta60_0").  (To allow the 
+    # superposition of multiple dihedral interactions on the same atoms, 
+    # be sure to run moltemplate with the "-overlay-dihdedrals" argument.)
+    #
+    # dihedralType        atomtypes1 2 3 4                  bondtypes1 2 3
+
+    @dihedral:term3      @atom:H  @atom:L  @atom:H  @atom:L   *  *  *
+    @dihedral:delta60_0  @atom:H  @atom:L  @atom:H  @atom:L   *  *  *
+
+    @dihedral:term3      @atom:H  @atom:L  @atom:L  @atom:H   *  *  *
+    @dihedral:delta60_0  @atom:H  @atom:L  @atom:L  @atom:H   *  *  *
+
+    @dihedral:term3      @atom:L  @atom:H  @atom:H  @atom:L   *  *  *
+    @dihedral:delta60_0  @atom:L  @atom:H  @atom:H  @atom:L   *  *  *
+
+    @dihedral:term3      @atom:H  @atom:H  @atom:L  @atom:L   *  *  *
+    @dihedral:delta60_0  @atom:H  @atom:H  @atom:L  @atom:L   *  *  *
+
+    # Comment out the next 4 lines: (They are redundant with the lines above)
+    #@dihedral:term3     @atom:L  @atom:L  @atom:H  @atom:H   *  *  *
+    #@dihedral:delta60_0 @atom:L  @atom:L  @atom:H  @atom:H   *  *  *
+    #@dihedral:term3     @atom:L  @atom:H  @atom:L  @atom:H   *  *  *
+    #@dihedral:delta60_0 @atom:L  @atom:H  @atom:L  @atom:H   *  *  *
+    # (Redundant: The LLHH pattern is identical to HHLL after order reversal)
+    # (Redundant: The LHLH pattern is identical to HLHL after order reversal)
+
+    # Right now the dihedral-angle settings are "unfrustrated", meaning that the
+    # peptide backbone is equally happy to adopt helical or sheet-like secondary
+    # structure (See Table IV of Bellesia et. al, Prot Sci, 19, 141 (2010)).
+    # You can change that by changing "delta60_0" to one of the other choices.
+
+    # Any dihedral interactions containing "N" atoms use the @dihedral:turn
+    # interaction (which is much weaker).
+    @dihedral:turn       @atom:N  @atom:*  @atom:*  @atom:*    *  *  *
+    @dihedral:turn       @atom:N  @atom:N  @atom:*  @atom:*    *  *  *
+    @dihedral:turn       @atom:N  @atom:N  @atom:N  @atom:*    *  *  *
+    @dihedral:turn       @atom:N  @atom:N  @atom:N  @atom:N    *  *  *
+    # Comment out the next 4 lines: (They are redundant with the lines above)
+    # @dihedral:turn      @atom:N  @atom:N  @atom:N  @atom:N   *  *  *
+    # @dihedral:turn      @atom:*  @atom:N  @atom:N  @atom:N   *  *  *
+    # @dihedral:turn      @atom:*  @atom:*  @atom:N  @atom:N   *  *  *
+    # @dihedral:turn      @atom:*  @atom:*  @atom:*  @atom:N   *  *  *
+  }
+
+} # 1beadProtSci2010 (namespace)
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/class2/1beadProtSci2010.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/class2/1beadProtSci2010.lt
new file mode 100644
index 0000000000..a0e305f844
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/class2/1beadProtSci2010.lt
@@ -0,0 +1,385 @@
+# This file defines a family of coarse-grained protein models used in:
+# G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010)
+# 
+#
+# For portability, all definitions in this file are enclosed within
+# the "1beadProtSci2010" namespace.  To access them, put 
+# "using namespace 1beadProtSci2010" in your LT file.
+
+# Strategy:
+#
+#1) First I'll define some building blocks
+#   (short helices, sheets and turns of a predetermined length)
+#
+#2)  Then I'll cut and paste them together to build
+#   a 4-helix bundle or a 4-strand beta-barrel.
+#
+#   Doing it this way is optional.  It's simpler (but longer) to simply write
+#   out the entire sequence of all 73 atoms in a single "Data Atoms" section.
+#   (IE. Don't try to subdivide it.)  It's also simpler to explicitly list the
+#   72 bonds, 71 3-body angles and 70 4-body dihedral angle interactions
+#   manually (instead of inferring them from the atom type).  If your protein
+#   has helices which are not identical, this would probably be easier.
+#   Use whichever style you prefer.
+#   
+#
+# Note that atom types, bond types, angle types, and dihedral types 
+# are shared between all molecules defined in the "1beadProtSci2010" family.
+# (That's why there is a "../" in their path-names. Otherwise atom, bond,
+#  angle types, etc... are not shared between different molecules.)
+#
+#    Confusing detail:
+# Each molecule in LAMMPS can be assigned a unique molecule-ID (an integer).
+# These are represented by the "$mol" variable written next to each atom.
+# Our protein has multiple subunits (in this case: helices, sheets, turns).
+# Because we want the subunits to share the same molecule-ID counter we use
+# "$mol:..." instead of "$mol" which tells moltemplate to search for the 
+# parent molecule's ID.  This is optional.  If it bothers you, just use "$mol"
+
+
+
+1beadProtSci2010 {
+
+  write_once("In Init") {
+    # -- Default styles for "1beadProtSci2010" --
+    units           lj
+    atom_style      full
+    # (Hybrid force fields were not necessary but are used for portability.)
+    bond_style      hybrid harmonic
+    angle_style     hybrid harmonic
+    dihedral_style  hybrid class2
+    pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 rsoftcore 1
+
+    # If charges are needed, (assuming biopolymers), try one of:
+    #dielectric      80.0
+    #pair_style      hybrid lj/cut/coul/debye 0.1 4.0
+    # or (for short distances, below a couple nm)
+    #pair_style      hybrid lj/charmm/coul/charmm/implicit 3.5 4.0
+
+    pair_modify     mix arithmetic
+    special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
+  }
+
+
+  # ----  Building blocks: A16, B16, Turn3 ----
+
+  # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each)
+
+  A16 {
+
+    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
+
+    write('Data Atoms') {
+      $atom:a1  $mol:... @atom:../L  0.0      -0.4      -0.4       0.0
+      $atom:a2  $mol:... @atom:../L  0.0       0.4      -0.4       0.6
+      $atom:a3  $mol:... @atom:../H  0.0       0.4       0.4       1.2
+      $atom:a4  $mol:... @atom:../H  0.0      -0.4       0.4       1.8
+      $atom:a5  $mol:... @atom:../L  0.0      -0.4      -0.4       2.4
+      $atom:a6  $mol:... @atom:../L  0.0       0.4      -0.4       3.0
+      $atom:a7  $mol:... @atom:../H  0.0       0.4       0.4       3.6
+      $atom:a8  $mol:... @atom:../H  0.0      -0.4       0.4       4.2
+      $atom:a9  $mol:... @atom:../L  0.0      -0.4      -0.4       4.8
+      $atom:a10 $mol:... @atom:../L  0.0       0.4      -0.4       5.4
+      $atom:a11 $mol:... @atom:../H  0.0       0.4       0.4       6.0
+      $atom:a12 $mol:... @atom:../H  0.0      -0.4       0.4       6.6
+      $atom:a13 $mol:... @atom:../L  0.0      -0.4      -0.4       7.2
+      $atom:a14 $mol:... @atom:../L  0.0       0.4      -0.4       7.8
+      $atom:a15 $mol:... @atom:../H  0.0       0.4       0.4       8.4
+      $atom:a16 $mol:... @atom:../H  0.0      -0.4       0.4       9.0
+    }
+
+    write('Data Bonds') {
+      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
+      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
+      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
+      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
+      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
+      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
+      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
+      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
+      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
+      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
+      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
+      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
+      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
+      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
+      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
+    }
+
+  } # A16
+
+
+  # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each)
+
+  B16 {
+
+    #  AtomID   MoleculeID AtomType  Charge      X         Y         Z
+
+    write('Data Atoms') {
+      $atom:a1  $mol:... @atom:../L  0.0      -0.3       0.0       0.0
+      $atom:a2  $mol:... @atom:../H  0.0       0.3       0.0       0.8
+      $atom:a3  $mol:... @atom:../L  0.0      -0.3       0.0       1.6
+      $atom:a4  $mol:... @atom:../H  0.0       0.3       0.0       2.4
+      $atom:a5  $mol:... @atom:../L  0.0      -0.3       0.0       3.2
+      $atom:a6  $mol:... @atom:../H  0.0       0.3       0.0       4.0
+      $atom:a7  $mol:... @atom:../L  0.0      -0.3       0.0       4.8
+      $atom:a8  $mol:... @atom:../H  0.0       0.3       0.0       5.6
+      $atom:a9  $mol:... @atom:../L  0.0      -0.3       0.0       6.4
+      $atom:a10 $mol:... @atom:../H  0.0       0.3       0.0       7.2
+      $atom:a11 $mol:... @atom:../L  0.0      -0.3       0.0       8.0
+      $atom:a12 $mol:... @atom:../H  0.0       0.3       0.0       8.8
+      $atom:a13 $mol:... @atom:../L  0.0      -0.3       0.0       9.6
+      $atom:a14 $mol:... @atom:../H  0.0       0.3       0.0       10.4
+      $atom:a15 $mol:... @atom:../L  0.0      -0.3       0.0       11.2
+      $atom:a16 $mol:... @atom:../H  0.0       0.3       0.0       12.0
+    }
+
+    write('Data Bonds') {
+      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
+      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
+      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
+      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
+      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
+      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
+      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
+      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
+      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
+      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
+      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
+      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
+      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
+      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
+      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
+    }
+
+  } # B16
+
+  T3 { # T3 is a "turn" region consisting of 3 beads
+
+    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
+
+    write('Data Atoms') {
+      $atom:a1  $mol:... @atom:../N  0.0      -0.8       0.0       0.0
+      $atom:a2  $mol:... @atom:../N  0.0       0.0       0.55     -0.24
+      $atom:a3  $mol:... @atom:../N  0.0       0.8       0.0       0.0
+    }
+
+    write('Data Bonds') {
+      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
+      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
+    }
+
+  } # T3
+
+  # (Note: Again, atom types, bond-types, (dihedral-types, any variable, etc) 
+  #        can be shared.  The ".." in "@atom:../CA" tells moltemplate that 
+  #        atom type CA is defined in the parent's environment. (We are 
+  #        sharing the CA atom type between both the H and P residues.
+  #        The same is true of the ".." in "@bond:../sidechain".
+  #        
+  #
+  #  Note: The "..." in "$mol:..." tells moltemplate that this molecule may
+  #        be a part of a larger molecule, and (if so) to use the larger
+  #        molecule's id number as it's own.
+
+
+
+  # ----- Now build larger molecules using A16, B16 and T3 -------
+
+  4HelixBundle {
+
+    helix1 = new A16.rot( -45, 0,0,1).move(-1.12691645,-1.12691645, 0)
+    helix2 = new A16.rot(  45, 0,0,1).move( 1.12691645,-1.12691645, 0)
+    helix3 = new A16.rot( 135, 0,0,1).move( 1.12691645, 1.12691645, 0)
+    helix4 = new A16.rot( 225, 0,0,1).move(-1.12691645, 1.12691645, 0)
+    # Note: 1.12691645 ~= 0.5*2^(1/6) + 0.4*sqrt(2)
+
+    turn1  = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-0.2,-0.7,9.9)
+    turn2  = new T3.rot(  0,1,0,0).rot(-100,0,0,1).move(0.7,-0.15,-0.3)
+    turn3  = new T3.rot(180,1,0,0).rot(163,0,0,1).move(0.2,0.7,9.9)
+
+    # Note: In the paper, this is described as the "UA2" conformation
+    # (I played around with the angles until it looked "okay".  This is not
+    #  the minimum energy conformation.  Further minimization is necessary.)
+
+    # Now bond the pieces together.
+    # (Note: angle & dihedral interactions will be generated automatically.)
+    write('Data Bonds') {
+      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:helix1/a16
+      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:helix2/a16
+      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:helix3/a1
+      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:helix2/a1
+      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:helix3/a16
+      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:helix4/a16
+    }
+    create_var { $mol } # <-- create a variable for the parent's Molecule-ID
+  }
+
+  4SheetBundle {
+
+    sheet1 = new B16.rot(  45, 0,0,1).move(-0.793700526,-0.793700526, 0)
+    sheet2 = new B16.rot( 135, 0,0,1).move( 0.793700526,-0.793700526, 0)
+    sheet3 = new B16.rot( 225, 0,0,1).move( 0.793700526, 0.793700526, 0)
+    sheet4 = new B16.rot( 315, 0,0,1).move(-0.793700526, 0.793700526, 0)
+    # Note: 0.793700526 ~= 0.5*2^(1/6) * sqrt(1/2)
+
+    turn1  = new T3.rot(180,1,0,0).rot(0,0,0,1).move(0,-1.3,12.6)
+    turn2  = new T3.rot(  0,1,0,0).rot(-90,0,0,1).move(0.7,-0.0,-0.9)
+    turn3  = new T3.rot(180,1,0,0).rot(-180,0,0,1).move(0,1.3,12.6)
+
+    write('Data Bonds') {
+      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:sheet1/a16
+      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:sheet2/a16
+      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:sheet3/a1
+      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:sheet2/a1
+      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:sheet3/a16
+      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:sheet4/a16
+    }
+    create_var { $mol } # molecule ID number shared by all atoms in this protein
+  }
+
+
+  # There are 3 atom types (referred to above as ../H, ../L, and ../N)
+  # Define their masses:
+
+  write_once("Data Masses") {
+    @atom:H   1.0
+    @atom:L   1.0
+    @atom:N   1.0
+
+  }
+
+
+
+  # --------------------------------------------------------------------
+  # -- In this example, all force field parameters are stored in the  --
+  # -- file named "In Settings".  They can also go in sections like   --
+  # -- "Data Pair Coeffs", "Data Bond Coeffs", "Data Angle Coeffs"... --
+  # --------------------------------------------------------------------
+
+
+
+
+  # 2-body (non-bonded) interactions:
+  #
+  #   Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6)
+  #
+  #              i       j           pairstylename          eps sig  K L
+  #
+  write_once("In Settings") {
+    pair_coeff @atom:H @atom:H lj/charmm/coul/charmm/inter  1.0 1.0 1 -1 0 0 0 0
+    pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter  1.0 1.0 1 0  0 0 0 0
+    pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter  1.0 1.0 1 0  0 0 0 0
+  }
+  # (Interactions between different atom types use "arithmetic" 
+  #  and "maxmax" ("repulsion-wins") mixing rules.)
+
+
+  # 2-body (bonded) interactions:
+  #
+  #   Ubond(r) = (k/2)*(r-0)^2
+  #
+  #   The corresponding command is:
+  #
+  #   bond_coeff     bondType    bondstylename   k     r0
+  #
+
+  write_once("In Settings") {
+    bond_coeff     @bond:backbone   harmonic    66.6   1.0
+  }
+
+
+
+  # 3-body interactions in this example are listed by atomType and bondType
+  # The atomIDs involved are determined automatically.  The forumula used is:
+  #
+  # Uangle(theta) = (k/2)*(theta-theta0)^2   
+  #     (k in kcal/mol/rad^2, theta0 in degrees)
+  #
+  # The corresponding command is:
+  #
+  #   angle_coeff  angleType  anglestylename   k   theta0
+
+  write_once("In Settings") {
+    angle_coeff @angle:backbone   harmonic    66.6  105.0
+  }
+
+  # Generate a "backbone" 3-body interaction whenever 3 atoms are bonded
+  # together.  We do this by to asking moltemplate to generate this 
+  # 3-body interaction whenever 3 consecutively bonded atoms satisfy
+  # the following type requirement:
+  #
+  # angleType       atomtypes1 2 3   bondtypes1 2
+
+  write_once("Data Angles By Type") {
+    @angle:backbone    *  *  *          *  *
+  }
+
+
+
+
+
+  # 4-body interactions in this example are listed by atomType and bondType
+  # The atomIDs involved are determined automatically.  The forumula used is:
+  #
+  # Udihedral(phi) = K * (1 + cos(n*phi - d))
+  #
+  #     The d parameter is in degrees, K is in kcal/mol/rad^2.
+  #
+  # The corresponding command is:
+  #
+
+  # From the Bellesia et al paper: Udihedral(x) = 1.2*(cos(x+delta) + cos(3x))   (delta=60)
+  #   (scratchwork: 1.2*cos(x+60) = -1.2*cos(x+60-180) = -1.2*cos(x-120))
+  #            and  1.2*cos(3x)   = -1.2*cos(3x-180)
+  #            and  0.2*cos(x)    = -0.2*cos(x - 180)
+  #    This way, the energies match exactly with the implementation using charmm dihedrals.)
+  #
+  #                  dihedralType   dihedralstylename K1 phi1   K2 phi2  K3 phi3
+
+  write_once("In Settings") {
+    dihedral_coeff @dihedral:delta60_0   class2      1.2 120.0   0 0    1.2 180.0
+    dihedral_coeff @dihedral:turn        class2        0 0       0 0    0.2 180.0
+
+    # All of the cross-terms (for the class2 force-field) are zero (see docs):
+    dihedral_coeff @dihedral:delta60_0 class2  mbt    0 0 0 0
+    dihedral_coeff @dihedral:delta60_0 class2  ebt    0 0 0 0 0 0 0 0
+    dihedral_coeff @dihedral:delta60_0 class2  at     0 0 0 0 0 0 0 0
+    dihedral_coeff @dihedral:delta60_0 class2  aat    0 0 0
+    dihedral_coeff @dihedral:delta60_0 class2  bb13   0 0 0
+    dihedral_coeff @dihedral:turn      class2  mbt    0 0 0 0
+    dihedral_coeff @dihedral:turn      class2  ebt    0 0 0 0 0 0 0 0
+    dihedral_coeff @dihedral:turn      class2  at     0 0 0 0 0 0 0 0
+    dihedral_coeff @dihedral:turn      class2  aat    0 0 0
+    dihedral_coeff @dihedral:turn      class2  bb13   0 0 0
+  }
+
+  # Generate 4-body interactions whenever 4 consecutively bonded atoms satisfy
+  # the following type requirements:
+
+  write_once("Data Dihedrals By Type") {
+    # dihedralType         atomtypes1    2      3      4    bondtypes1 2 3
+
+    @dihedral:delta60_0    @atom:H  @atom:L  @atom:H  @atom:L   *  *  *
+    @dihedral:delta60_0    @atom:H  @atom:H  @atom:L  @atom:L   *  *  *
+    @dihedral:delta60_0    @atom:H  @atom:L  @atom:L  @atom:H   *  *  *
+    @dihedral:delta60_0    @atom:L  @atom:H  @atom:H  @atom:L   *  *  *
+
+    @dihedral:turn         @atom:N  @atom:*  @atom:*  @atom:*   *  *  *
+    @dihedral:turn         @atom:N  @atom:N  @atom:*  @atom:*   *  *  *
+    @dihedral:turn         @atom:N  @atom:N  @atom:N  @atom:*   *  *  *
+    @dihedral:turn         @atom:N  @atom:N  @atom:N  @atom:N   *  *  *
+
+    #### Comment out the next 6 lines: (They are redundant with the lines above)
+    ## @dihedral:delta60_0 @atom:L  @atom:H  @atom:L  @atom:H   *  *  *
+    ## @dihedral:delta60_0 @atom:L  @atom:L  @atom:H  @atom:H   *  *  *
+    ## @dihedral:turn      @atom:N  @atom:N  @atom:N  @atom:N   *  *  *
+    ## @dihedral:turn      @atom:*  @atom:N  @atom:N  @atom:N   *  *  *
+    ## @dihedral:turn      @atom:*  @atom:*  @atom:N  @atom:N   *  *  *
+    ## @dihedral:turn      @atom:*  @atom:*  @atom:*  @atom:N   *  *  *
+    ###################################################################
+  }
+
+
+} # 1beadProtSci2010 (namespace)
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/system.lt
new file mode 100644
index 0000000000..6300c4ce3f
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/system.lt
@@ -0,0 +1,12 @@
+import "1beadProtSci2010.lt"
+
+using namespace 1beadProtSci2010
+
+prot = new 4HelixBundle
+
+write_once("Data Boundary") {
+  0 100  xlo xhi
+  0 100  ylo yhi
+  0 100  zlo zhi
+}
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/run.in.min b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/run.in.min
new file mode 100644
index 0000000000..8eb3a03cbb
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/run.in.min
@@ -0,0 +1,19 @@
+# -- Init section --
+
+include system.in.init
+
+# -- Atom definition section --
+
+read_data system.data
+
+# -- Settings Section --
+
+include system.in.settings
+
+# -- Run section --
+
+dump            1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
+
+minimize 1.0e-5 1.0e-7 500 2000
+
+write_data  system_after_min.data
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/run.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/run.in.nvt
new file mode 100644
index 0000000000..a0f02dc738
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/run.in.nvt
@@ -0,0 +1,44 @@
+# -- Init Section --
+
+include system.in.init
+
+# -- Atom Definition Section --
+
+# I you want to be careful, you can minimize the system first.
+# (Try using "run.in.min" and uncomment the line below)
+# read_data system_after_min.data
+
+read_data system.data
+
+# -- Settings Section --
+
+include system.in.settings
+
+# -- Run Section --
+
+
+timestep        0.008
+dump            1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
+
+# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
+# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
+
+fix fxlan all langevin 0.4 0.4 1.0 48279
+fix fxnve all nve
+
+# Notes:
+# The temperature is in reduced units and is set to 0.4.
+# The inverse-damping-rate "damp" (which has units of time) is set to 1.0.
+# (See http://lammps.sandia.gov/doc/fix_langevin.html)
+
+
+thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
+thermo_modify   norm no  #(report total energy not energy / num_atoms)
+thermo          500     #(time interval for printing out "thermo" data)
+
+restart         10000000  restart_nvt
+
+run		1000000
+
+write_data  system_after_nvt.data
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README.TXT
new file mode 100644
index 0000000000..305d00d636
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README.TXT
@@ -0,0 +1,114 @@
+ This example shows how to build a multicomponent spherical vesicle.
+ The lipid bilayer is composed of two different lipids (DPPC and DLPC).
+ The vesicle also contains trans-membrane protein inclusions.
+
+ The coordinates for the vesicle are constructed by PACKMOL (see below).
+
+ The DPPC lipid model is described here:
+      G. Brannigan, P.F. Philips, and F.L.H. Brown,
+      Physical Review E, Vol 72, 011915 (2005)
+ (The DLPC model is a truncated version of DPPC. Modifications discussed below.)
+ The protein model is described here:
+      G. Bellesia, AI Jewett, and J-E Shea, 
+      Protein Science, Vol19 141-154 (2010)
+
+--- PREREQUISITES: ---
+
+1) This example requires PACKMOL.  You can download PACKMOL here:
+
+  http://www.ime.unicamp.br/~martinez/packmol/
+
+ (Moltemplate does not come with an easy way to generate spherically-symmetric
+ structures, so I used the PACKMOL program to move the molecules into position.)
+
+2) This example requires the "dihedral_style fourier", which is currently 
+in the USER-MISC package.  Build LAMMPS with this package enabled using
+   make yes-user-misc
+before compiling LAMMPS. 
+(See http://lammps.sandia.gov/doc/Section_start.html#start_3 for details.)
+
+3) This example may require additional features to be added to LAMMPS.
+If LAMMPS complains about an "Invalid pair_style", then
+ a) download the "additional_lammps_code" from 
+    http://moltemplate.org     (upper-left corner menu)
+ b) unpack it
+ c) copy the .cpp and .h files to the src folding of your lammps installation.
+ d) (re)compile LAMMPS.
+
+------ Details -------
+
+This example contains a coarse-grained model of a 4-helix bundle protein
+inserted into a lipid bilayer (made from a mixture of DPPC and DLPC).
+
+    -- Protein Model: --
+
+The coarse-grained protein is described in:
+   G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010)
+Here we use the "AUF2" model described in that paper.
+(The hydrophobic beads face outwards.)
+
+    -- Memebrane Model: --
+
+The DPPC lipid bilayer described in:
+     G. Brannigan, P.F. Philips, and F.L.H. Brown,
+     Physical Review E, Vol 72, 011915 (2005)
+and:
+     M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown
+     J. Chem. Phys. 135, 244701 (2011)
+
+As in Watson(JCP 2011), rigid bond-length constraints 
+have been replaced by harmonic bonds. 
+
+A truncated version of this lipid (named "DLPC") has also been added. 
+The bending stiffness of each lipid has been increased to compensate 
+for the additional disorder resulting from mixing two different types 
+of lipids together.  (Otherwise pores appear.)
+Unlike the original "DPPC" molecule model, the new "DPPC" and "DLPC" models 
+have not been carefully parameterized to reproduce the correct behavior in 
+a lipid bilayer mixture.
+
+    -- Interactions between the proteins and lipids --
+
+This is discussed in the "system.lt" file.
+
+--- Building the files necessary to run a simulation in LAMMPS ---
+
+step 1) Run PACKMOL
+
+        Type these commands into the shell.
+        (Each command could take several hours.)
+
+cd packmol_files
+  packmol < step1_proteins.inp   # This step determines the protein's location
+  packmol < step2_innerlayer.inp # this step builds the inner monolayer
+  packmol < step3_outerlayer.inp # this step builds the outer monolayer
+cd ..
+
+step 2) Run MOLTEMPLATE
+        Type these commands into the shell.
+        (This could take up to 10 minutes.)
+
+cd moltemplate_files
+  moltemplate.sh system.lt -xyz ../system.xyz
+  mv -f system.in* system.data ../
+  cp -f table_int.dat ../
+cd ..
+
+--- Running LAMMPS ---
+
+step3) Run LAMMPS:
+        Type these commands into the shell.
+        (This could take days.)
+
+lmp_linux -i run.in.min  # Minimize the system (important, and very slow)
+
+lmp_linux -i run.in.nvt  # Run a simulation at constant volume
+
+If you have compiled the MPI version of lammps, you can run lammps in parallel:
+
+mpirun -np 4 lmp_linux -i run.in.min
+  or
+mpirun -np 4 lmp_linux -i run.in.nvt
+
+(Assuming you have 4 cores, for example.)
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_run.sh
new file mode 100755
index 0000000000..99f39891e4
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_run.sh
@@ -0,0 +1,24 @@
+# --- Running LAMMPS ---
+#  -- Prerequisites: --
+# The "run.in.nvt" file is a LAMMPS input script containing
+# references to the input scripts and data files
+# you hopefully have created earlier with MOLTEMPLATE and PACKMOL:
+#   system.in.init, system.in.settings, system.in.coords, system.data, 
+#   and table_int.dat
+# If not, carry out the instructions in "README_setup.sh".
+#
+#  -- Instructions: --
+# If "lmp_linux" is the name of the command you use to invoke lammps,
+# then you would run lammps on these files this way:
+
+lmp_linux -i run.in.min  # Minimize the system (important, and very slow)
+
+lmp_linux -i run.in.nvt  # Run a simulation at constant volume
+
+
+
+# If you have compiled the MPI version of lammps, you can run lammps in parallel
+#mpirun -np 4 lmp_linux -i run.in.min
+#or
+#mpirun -np 4 lmp_linux -i run.in.nvt
+# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_setup.sh
new file mode 100755
index 0000000000..37c4e88f13
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_setup.sh
@@ -0,0 +1,51 @@
+# Use these commands to generate the LAMMPS input script and data file
+# (and other auxilliary files):
+
+# First, generate the coordinates (the "system.xyz" file) this way
+# (This can be a very slow process.)
+cd packmol_files
+
+  # You must run each packmol commend one after the other
+  # NOTE: If PACKMOL gets stuck in an endless loop, then edit the corresponding
+  # "inp" file.  This should not happen.  You can also usually interrupt
+  # packmol after 30 minutes, and the solution at that point should be good
+  # enough for use.
+  packmol < step1_proteins.inp   # This step determines the protein's location
+                                 # It takes ~20 minutes (on an intel i7)
+  packmol < step2_innerlayer.inp # this step builds the inner monolayer
+                                 # It takes ~90 minutes
+  packmol < step3_outerlayer.inp # this step builds the outer monolayer
+                                 # It takes ~4 hours
+
+  # Running these three commands will probably take about an hour.
+  # (It depends on how uniformly you need the packing to be.)
+
+  #mv -f step3_outerlayer.xyz ../system.xyz
+  mv -f system.xyz ../
+cd ..
+
+
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+  # run moltemplate
+
+  moltemplate.sh -xyz ../system.xyz system.lt
+
+  # This will generate various files with names ending in *.in* and *.data. 
+  # These files are the input files directly read by LAMMPS.  Move them to 
+  # the parent directory (or wherever you plan to run the simulation).
+
+  mv -f system.in* system.data ../
+
+  # The "table_int.dat" file contains tabular data for the lipid INT-INT atom 
+  # 1/r^2 interaction.  We need it too. (This slows down the simulation by x2,
+  # so I might look for a way to get rid of it later.)
+  cp -f table_int.dat ../
+
+  # Optional:
+  # The "./output_ttree/" directory is full of temporary files generated by 
+  # moltemplate.  They can be useful for debugging, but are usually thrown away.
+  rm -rf output_ttree/
+
+cd ../
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_visualize.txt
new file mode 100644
index 0000000000..019afc1444
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_visualize.txt
@@ -0,0 +1,87 @@
+
+ ------- To view a lammps trajectory in VMD --------
+
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.  
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu  Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+   topo readlammpsdata system.data full
+   animate write psf system.psf
+
+2) 
+
+Later, to Load a trajectory in VMD:
+
+  Start VMD
+  Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+  (Don't close the window yet.)
+ -Browse to select the trajectory file.
+  If necessary, for "file type" select: "LAMMPS Trajectory"
+  Load it.
+
+   ----  A note on trajectory format: -----
+If the trajectory is a DUMP file, then make sure the it contains the
+information you need for pbctools (see below.  I've been using this 
+command in my LAMMPS scripts to create the trajectories:
+
+  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
+
+It's a good idea to use an atom_style which supports molecule-ID numbers 
+so that you can assign a molecule-ID number to each atom.  (I think this 
+is needed to wrap atom coordinates without breaking molecules in half.)
+
+Of course, you don't have to save your trajectories in DUMP format, 
+(other formats like DCD work fine)  I just mention dump files 
+because these are the files I'm familiar with.
+
+3) -----  Wrap the coordinates to the unit cell
+          (without cutting the molecules in half)
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu  Extensions->Tk Console
+d) Try entering these commands:
+
+    pbc wrap -compound res -all
+    pbc box
+
+    ----- Optional ----
+    Sometimes the solvent or membrane obscures the view of the solute.
+    It can help to shift the location of the periodic boundary box 
+    To shift the box in the y direction (for example) do this:
+
+    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
+    pbc box -shiftcenterrel {0.0 0.15 0.0}
+
+    Distances are measured in units of box-length fractions, not Angstroms.
+
+    Alternately if you have a solute whose atoms are all of type 1, 
+    then you can also try this to center the box around it:
+
+    pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+4) 
+    You should check if your periodic boundary conditions are too small.
+    To do that:
+       select Graphics->Representations menu option
+       click on the "Periodic" tab, and 
+       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
+
+5) Optional: If you like, change the atom types in the PSF file so 
+   that VMD recognizes the atom types, use something like:
+
+sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
+sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
+sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
+
+(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/images/vesicle_membrane+protein_L.jpg b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/images/vesicle_membrane+protein_L.jpg
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diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010.lt b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010.lt
new file mode 100644
index 0000000000..d2aa805a5b
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010.lt
@@ -0,0 +1,233 @@
+# This file defines a 4-helix bundle coarse-grained protein model (AUF2) used in
+#      G. Bellesia, AI Jewett, and J-E Shea, 
+#      Protein Science, Vol19 141-154 (2010)
+#
+# Strategy:
+#
+#1) First I'll define some building blocks (A16, B16, T3)
+#   which are helices, sheets and turns of a predetermined length)
+#
+#2)  Then I'll copy and paste them together to build
+#    a 4-helix bundle (or a 4-strand beta-barrel).
+#    This approach is optional.  If your protein has helices which are not
+#    identical, you should probably just include all 4 helices in a single
+#    "Data Atoms" section and don't try to subdivide the protein into pieces.)
+
+
+
+1beadProtSci2010 {  # <-- enclose definitions in a namespace for portability
+
+  # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each)
+
+  A16 {
+
+    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
+
+    write('Data Atoms') {
+      $atom:a1  $mol:... @atom:../sL  0.0      -2.4      -2.4       0.0
+      $atom:a2  $mol:... @atom:../sL  0.0       2.4      -2.4       3.6
+      $atom:a3  $mol:... @atom:../sH  0.0       2.4       2.4       7.2
+      $atom:a4  $mol:... @atom:../sH  0.0      -2.4       2.4       10.8
+      $atom:a5  $mol:... @atom:../sL  0.0      -2.4      -2.4       14.4
+      $atom:a6  $mol:... @atom:../sL  0.0       2.4      -2.4       18.0
+      $atom:a7  $mol:... @atom:../sH  0.0       2.4       2.4       21.6
+      $atom:a8  $mol:... @atom:../sH  0.0      -2.4       2.4       25.2
+      $atom:a9  $mol:... @atom:../sL  0.0      -2.4      -2.4       28.8
+      $atom:a10 $mol:... @atom:../sL  0.0       2.4      -2.4       32.4
+      $atom:a11 $mol:... @atom:../sH  0.0       2.4       2.4       36.0
+      $atom:a12 $mol:... @atom:../sH  0.0      -2.4       2.4       39.6
+      $atom:a13 $mol:... @atom:../sL  0.0      -2.4      -2.4       43.2
+      $atom:a14 $mol:... @atom:../sL  0.0       2.4      -2.4       46.8
+      $atom:a15 $mol:... @atom:../sH  0.0       2.4       2.4       50.4
+      $atom:a16 $mol:... @atom:../sH  0.0      -2.4       2.4       54.0
+    }
+
+    write('Data Bonds') {
+      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
+      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
+      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
+      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
+      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
+      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
+      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
+      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
+      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
+      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
+      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
+      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
+      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
+      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
+      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
+    }
+
+  } # A16
+
+
+  T3 { # T3 is a "turn" region consisting of 3 beads
+
+    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
+
+    write('Data Atoms') {
+      $atom:a1  $mol:... @atom:../tN  0.0      -4.8       0.0       0.0
+      $atom:a2  $mol:... @atom:../tN  0.0       0.0       3.3     -1.44
+      $atom:a3  $mol:... @atom:../tN  0.0       4.8       0.0       0.0
+    }
+
+    write('Data Bonds') {
+      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
+      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
+    }
+
+  } # T3
+
+
+  # ----- Now build a larger molecule using A16 and T3 -------
+
+  # Create a 4-Helix bundle.
+  # In this version, the hydrophobic beads are poing outward.
+  # I oriented them this way because I want to place this protein in a membrane.
+  # (There is another file in this directory containing alternate version
+  #  of this same molecule with the hydrophobic beads pointing inward.)
+
+  4HelixInsideOut {
+    helix1 = new A16.rot(-225, 0,0,1).move(-5.70,-5.70,-32.4)
+    helix2 = new A16.rot(-135, 0,0,1).move( 5.70,-5.70,-28.8)
+    helix3 = new A16.rot( -45, 0,0,1).move( 5.70, 5.70,-25.2)
+    helix4 = new A16.rot(  45, 0,0,1).move(-5.70, 5.70,-21.6)
+
+    turn1  = new T3.rot(180,1,0,0).rot(-20,0,1,0).rot( 10,0,0,1).move(0.78,-4.2, 27.9)
+    turn2  = new T3.rot(-10,1,0,0).rot( 20,0,1,0).rot(-70,0,0,1).move(4.55, 2.4,-33.0)
+    turn3  = new T3.rot(180,1,0,0).rot(-20,0,1,0).rot(190,0,0,1).move(-0.78,4.2, 34.2)
+
+    write('Data Bonds') {
+      $bond:turn1a  @bond:../backbone   $atom:turn1/a1   $atom:helix1/a16
+      $bond:turn1b  @bond:../backbone   $atom:turn1/a3   $atom:helix2/a16
+      $bond:turn2a  @bond:../backbone   $atom:turn2/a1   $atom:helix3/a1
+      $bond:turn2b  @bond:../backbone   $atom:turn2/a3   $atom:helix2/a1
+      $bond:turn3a  @bond:../backbone   $atom:turn3/a1   $atom:helix3/a16
+      $bond:turn3b  @bond:../backbone   $atom:turn3/a3   $atom:helix4/a16
+    }
+    create_var { $mol } # molecule ID number shared by all atoms in this protein
+
+  } # 4HelixInsideOut
+
+
+  # -------- Minor coordinates adjustment: -----------
+
+  # Those coordinates in the commands above are a little too large.
+  # To make it easier to type them in, I was using sigma=6.0 Angstroms.
+  # Instead, here I'll try using sigma=5.5 Angstroms.   5.5/6 = 0.916667)
+
+  4HelixInsideOut.scale(0.9166666666666666)
+
+  # Note: "scale()" only effects the initial coordinates of
+  #       the molecule, not the force field parameters.
+  #       (If you plan to minimize the molecule, you don't need to 
+  #        be so careful about the initial coordinates.  In that case,
+  #        you don't have worry about "scale()".  Feel free to remove.)
+
+
+
+  #  -------------- Force-Field Parameters ------------
+
+  #  Units and force-field styles for this protein model
+  #  (These can be overridden later.)
+
+  write_once("In Init") {
+    units           real
+    atom_style      full
+    bond_style      hybrid harmonic
+    angle_style     hybrid harmonic
+    dihedral_style  hybrid fourier
+    pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 21.0 24.0
+    pair_modify     mix arithmetic
+    special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
+  }
+
+  #  --- Distance Units ---
+  # In this version of the model, sigma (the bond-length 
+  # and particle diameter) is rounded to 5.5 Angstroms.
+  #
+  #  --- Energy & Temperature Units ---
+  #   In this protein model, "epsilon" represents the free energy 
+  # bonus for bringing two hydrophobic amino acids together.  
+  # Here I choose to set epsilon to 1.806551818181818 kCal/mole.
+  # This value was chosen so that a temperature of 300 Kelvin lies at 
+  # 0.33 epsilon, which is the unfolding temperature of the marginally stable 
+  # "ASF1" protein model from the Bellesia et al 2010 paper.
+  #   This choice insures that both the "ASF1" model from that paper,
+  # as well as the much more stable "AUF2" protein we use here (which
+  # unfolds at 0.42*eps) should definitely remain stable at 300 degrees Kelvin,
+  # in the bulk at least.  (However it's not clear that these energy
+  # parameters will work well for a protein in membrane.  Perhaps I'll
+  # run some tests and fine tune these parameters for this scenario.)
+
+
+  # 2-body (non-bonded) interactions:
+  #
+  #   Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6)
+  #
+  #              i       j            pairstylename            eps sig K L
+  #
+  write_once("In Settings") {
+    pair_coeff @atom:sH @atom:sH lj/charmm/coul/charmm/inter  1.8065518 5.5 1 -1
+    pair_coeff @atom:sL @atom:sL lj/charmm/coul/charmm/inter  1.8065518 5.5 1 0
+    pair_coeff @atom:tN @atom:tN lj/charmm/coul/charmm/inter  1.8065518 5.5 1 0
+  }
+
+  # The exact value of the bond_coeff does not matter too much as long as 
+  # it is "stiff enough".  Here I use a softer bond spring than the one 
+  # used in the paper so that I can increase the time step.
+  # I also use a relatively soft spring to constrain the bond angles.
+
+  #   bond_coeff     bondType            bondstylename    k    r0
+
+  write_once("In Settings") {
+    bond_coeff @bond:1beadProtSci2010/backbone harmonic  10.0  5.5
+  }
+
+
+  # angleType       atomtypes1 2 3   bondtypes1 2
+
+  write_once("Data Angles By Type") {
+    @angle:backbone    @atom:*  @atom:*  @atom:*   @bond:*  @bond:*
+  }
+
+  #   angle_coeff  angleType  anglestylename   k   theta0
+  write_once("In Settings") {
+    angle_coeff @angle:backbone   harmonic   100.0  105.0
+  }
+
+
+  #   dihedralType         atomtypes1 2 3 4                  bondtypes1 2 3
+
+  write_once("Data Dihedrals By Type") {
+    # For a chain of sH and sL atoms, use the @dihedral:delta65_0 
+    # parameters.  (This corresponds to the "AUF2" model from the
+    # Bellesia et. al 2010 paper.)
+
+    @dihedral:delta65_0  @atom:s* @atom:s* @atom:s* @atom:s*   *  *  *
+
+    # If "tN" (turn) atoms are present, use the @dihedral:turn parameters
+
+    @dihedral:turn       @atom:tN @atom:*  @atom:*  @atom:*    *  *  *
+  }
+
+  write_once("In Settings") {
+    dihedral_coeff @dihedral:delta60_0 fourier 2 2.167862 3 0 2.167862 1 -60.0
+    dihedral_coeff @dihedral:delta65_0 fourier 2 2.167862 3 0 2.167862 1 -65.0
+    dihedral_coeff @dihedral:turn      fourier 1 0.361310 3 0
+    # Note: 2.167862=1.2*epsilon and 0.361310=0.2*epsilon.
+  }
+
+
+  #  --- Mass Units ---
+  # Typical amino acids weigh approximately 110.0 grams/mole.  (Rounding down):
+  write_once("Data Masses") {
+    @atom:1beadProtSci2010/sH 100.0
+    @atom:1beadProtSci2010/sL 100.0
+    @atom:1beadProtSci2010/tN 100.0
+  }
+
+} # 1beadProtSci2010 (namespace)
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010_variations.lt b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010_variations.lt
new file mode 100644
index 0000000000..e6e6bced70
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010_variations.lt
@@ -0,0 +1,225 @@
+### THIS FILE IS OPTIONAL AND IS NOT NECESSARY.  IN THIS FILE, I DEFINED SOME ##
+### ADDITIONAL PROTEIN TYPES FROM THE PAPER THAT I DID NOT USE IN THIS EXAMPLE##
+#
+# This file defines a family of coarse-grained protein models used in:
+#      G. Bellesia, AI Jewett, and J-E Shea, 
+#      Protein Science, Vol19 141-154 (2010)
+#
+# Strategy:
+#
+#1) First I'll define some building blocks (A16, B16, T3)
+#   which are helices, sheets and turns of a predetermined length)
+
+import "1beadProtSci2010.lt"
+
+#   We defined A16 and T3 earlier in "1beadPRotSci2010.lt" Will define B16 below
+#
+#2)  Then I'll copy and paste them together to build
+#    a 4-helix bundle or a 4-strand beta-barrel.
+
+
+1beadProtSci2010 {  #<-- Add new molecules to existing namespace defined earlier
+                    #  This way we don't have to start from scratch.  We can
+                    #  use all the atom types and angle settings defined earlier
+
+  # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each)
+
+  B16 {
+
+    #  AtomID   MoleculeID AtomType  Charge      X         Y         Z
+
+    write('Data Atoms') {
+      $atom:a1  $mol:... @atom:../sL  0.0      -1.8       0.0       0.0
+      $atom:a2  $mol:... @atom:../sH  0.0       1.8       0.0       4.8
+      $atom:a3  $mol:... @atom:../sL  0.0      -1.8       0.0       9.6
+      $atom:a4  $mol:... @atom:../sH  0.0       1.8       0.0       14.4
+      $atom:a5  $mol:... @atom:../sL  0.0      -1.8       0.0       19.2
+      $atom:a6  $mol:... @atom:../sH  0.0       1.8       0.0       24.0
+      $atom:a7  $mol:... @atom:../sL  0.0      -1.8       0.0       28.8
+      $atom:a8  $mol:... @atom:../sH  0.0       1.8       0.0       33.6
+      $atom:a9  $mol:... @atom:../sL  0.0      -1.8       0.0       38.4
+      $atom:a10 $mol:... @atom:../sH  0.0       1.8       0.0       43.2
+      $atom:a11 $mol:... @atom:../sL  0.0      -1.8       0.0       48.0
+      $atom:a12 $mol:... @atom:../sH  0.0       1.8       0.0       52.8
+      $atom:a13 $mol:... @atom:../sL  0.0      -1.8       0.0       57.6
+      $atom:a14 $mol:... @atom:../sH  0.0       1.8       0.0       62.4
+      $atom:a15 $mol:... @atom:../sL  0.0      -1.8       0.0       67.2
+      $atom:a16 $mol:... @atom:../sH  0.0       1.8       0.0       72.0
+    }
+
+    write('Data Bonds') {
+      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
+      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
+      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
+      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
+      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
+      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
+      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
+      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
+      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
+      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
+      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
+      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
+      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
+      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
+      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
+    }
+
+  } # B16
+
+  # ----- Now build larger molecules using B16 and T3 -------
+
+
+  4SheetBarrel {
+    sheet1 = new B16.rot(  45, 0,0,1).move(-4.762203156,-4.762203156, -36.0)
+    sheet2 = new B16.rot( 135, 0,0,1).move( 4.762203156,-4.762203156, -36.0)
+    sheet3 = new B16.rot( 225, 0,0,1).move( 4.762203156, 4.762203156, -36.0)
+    sheet4 = new B16.rot( 315, 0,0,1).move(-4.762203156, 4.762203156, -36.0)
+
+    turn1  = new T3.rot(180,1,0,0).rot( 0, 0,0,1).move( 0, -7.8, 39.6)
+    turn2  = new T3.rot(  0,1,0,0).rot(-90,0,0,1).move(4.2, 0.0,-41.4)
+    turn3  = new T3.rot(180,1,0,0).rot(-180,0,0,1).move( 0, 7.8, 39.6)
+
+    write('Data Bonds') {
+      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:sheet1/a16
+      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:sheet2/a16
+      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:sheet3/a1
+      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:sheet2/a1
+      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:sheet3/a16
+      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:sheet4/a16
+    }
+    create_var { $mol } # molecule ID number shared by all atoms in this protein
+  }
+
+
+  # Below I define several alternate conformations of the"4HelixBundleInsideOut"
+  # molecule I defined earlier in "1beadProtSci2010.lt".  Same molecule however.
+
+  4HelixBundle {
+    helix1 = new A16.rot( -45, 0,0,1).move(-5.70,-5.70,-32.4)
+    helix2 = new A16.rot(  45, 0,0,1).move( 5.70,-5.70,-28.8)
+    helix3 = new A16.rot( 135, 0,0,1).move( 5.70, 5.70,-25.2)
+    helix4 = new A16.rot( 225, 0,0,1).move(-5.70, 5.70,-21.6)
+
+    write('Data Bonds') {
+      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:helix1/a16
+      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:helix2/a16
+      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:helix3/a1
+      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:helix2/a1
+      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:helix3/a16
+      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:helix4/a16
+    }
+
+    turn1  = new T3.rot(150,1,0,0).rot(-23,0,1,0).rot(  8,0,0,1).move(-3.6,-4.8,28.2)
+    turn2  = new T3.rot(-5,1,0,0).rot( 21,0,1,0).rot(-100,0,0,1).move(4.2,-0.66,-30.9)
+    turn3  = new T3.rot(150,1,0,0).rot(-23,0,1,0).rot(188,0,0,1).move(3.6,4.8,35.4)
+
+    create_var { $mol } # molecule ID number shared by all atoms in this protein
+
+  } # 4HelixBundle
+
+
+
+
+  #  ---  alternate conformations (same molecule) ----
+
+  # In the following version, the helices are oriented in a similar way, 
+  # but they are separated a little further away from eachother.
+
+  4HelixBundleLoose {
+
+    helix1 = new A16.rot( -45, 0,0,1).move(-6.7347723,-6.7347723, -27.0)
+    helix2 = new A16.rot(  45, 0,0,1).move( 6.7347723,-6.7347723, -27.0)
+    helix3 = new A16.rot( 135, 0,0,1).move( 6.7347723, 6.7347723, -27.0)
+    helix4 = new A16.rot( 225, 0,0,1).move(-6.7347723, 6.7347723, -27.0)
+
+    turn1  = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-1.2,-4.2,32.4)
+    turn2  = new T3.rot(  0,1,0,0).rot(-100,0,0,1).move(4.2,-0.9,-28.8)
+    turn3  = new T3.rot(180,1,0,0).rot(163,0,0,1).move(1.2,4.2,32.4)
+
+    write('Data Bonds') {
+      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:helix1/a16
+      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:helix2/a16
+      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:helix3/a1
+      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:helix2/a1
+      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:helix3/a16
+      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:helix4/a16
+    }
+    create_var { $mol } # molecule ID number shared by all atoms in this protein
+  }
+
+
+  # In following version, the helices are oriented in a similar way, 
+  # but they are separated a little further away from eachother.
+
+  4HelixInsideOutLoose {
+    helix1 = new A16.rot(-225, 0,0,1).move(-6.7347723,-6.7347723, -27.0)
+    helix2 = new A16.rot(-135, 0,0,1).move( 6.7347723,-6.7347723, -27.0)
+    helix3 = new A16.rot( -45, 0,0,1).move( 6.7347723, 6.7347723, -27.0)
+    helix4 = new A16.rot(  45, 0,0,1).move(-6.7347723, 6.7347723, -27.0)
+
+    turn1  = new T3.rot(180,1,0,0).rot( 10,0,0,1).move( 0.78,-4.2,28.8)
+    turn2  = new T3.rot( 70,1,0,0).rot(-70,0,0,1).move( 10.8,2.4,-28.2)
+    turn3  = new T3.rot(180,1,0,0).rot(190,0,0,1).move(-0.78,4.2,28.8)
+
+    write('Data Bonds') {
+      $bond:turn1a  @bond:../backbone   $atom:turn1/a1   $atom:helix1/a16
+      $bond:turn1b  @bond:../backbone   $atom:turn1/a3   $atom:helix2/a16
+      $bond:turn2a  @bond:../backbone   $atom:turn2/a1   $atom:helix3/a1
+      $bond:turn2b  @bond:../backbone   $atom:turn2/a3   $atom:helix2/a1
+      $bond:turn3a  @bond:../backbone   $atom:turn3/a1   $atom:helix3/a16
+      $bond:turn3b  @bond:../backbone   $atom:turn3/a3   $atom:helix4/a16
+    }
+    create_var { $mol } # molecule ID number shared by all atoms in this protein
+
+  } # 4HelixInsideOutLoose
+
+
+
+
+  # In the following version, the 4 helices are arranged next to each other,
+  # side-by-side, in a planar conformation (instead of a compact bundle).
+
+  4HelixPlanar {
+    helix1 = new A16.rot(-00, 0,0,1).move(0,    0, -27.0)
+    helix2 = new A16.rot( 00, 0,0,1).move(14.4, 0, -27.0)
+    helix3 = new A16.rot(-00, 0,0,1).move(28.8, 0, -27.0)
+    helix4 = new A16.rot( 00, 0,0,1).move(43.2, 0, -27.0)
+
+    turn1  = new T3.rot(180,1,0,0).rot(  0,0,0,1).move( 4.8, 0, 31.8)
+    turn2  = new T3.rot(  0,1,0,0).rot(180,0,0,1).move(19.2, 0,-31.8)
+    turn3  = new T3.rot(180,1,0,0).rot(  0,0,0,1).move(34.6, 0, 31.8)
+
+    write('Data Bonds') {
+      $bond:turn1a  @bond:../backbone   $atom:turn1/a1   $atom:helix1/a16
+      $bond:turn1b  @bond:../backbone   $atom:turn1/a3   $atom:helix2/a16
+      $bond:turn2a  @bond:../backbone   $atom:turn2/a1   $atom:helix3/a1
+      $bond:turn2b  @bond:../backbone   $atom:turn2/a3   $atom:helix2/a1
+      $bond:turn3a  @bond:../backbone   $atom:turn3/a1   $atom:helix3/a16
+      $bond:turn3b  @bond:../backbone   $atom:turn3/a3   $atom:helix4/a16
+    }
+    create_var { $mol } # molecule ID number shared by all atoms in this protein
+
+  } # 4HelixPlanar
+
+
+  # -------- Minor coordinates adjustment: -----------
+  # Those coordinates in the commands above are a little too large.
+  # To make it easier to type them in, I was using sigma=6.0 Angstroms.
+  # Instead, here I'll try using sigma=5.5 Angstroms.   5.5/6 = 0.916667)
+
+  4SheetBarrel.scale(0.9166666666666666)
+  4HelixBundle.scale(0.9166666666666666)
+  4HelixBundleLoose.scale(0.9166666666666666)
+  4HelixInsideOutLoose.scale(0.9166666666666666)
+  4HelixPlanar.scale(0.9166666666666666)
+
+  # Note: "scale()" only effects the initial coordinates of
+  #       the molecule, not the force field parameters.
+  #       (If you plan to minimize the molecule, you don't need to 
+  #        be so careful about the initial coordinates.  In that case,
+  #        you don't have worry about "scale()".  Feel free to remove.)
+
+
+} # 1beadProtSci2010 (namespace)
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/CGLipidBr2005.lt b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/CGLipidBr2005.lt
new file mode 100644
index 0000000000..ed8fe89dfe
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/CGLipidBr2005.lt
@@ -0,0 +1,198 @@
+# Note:
+#
+#    This example may require additional features to be added to LAMMPS.  If
+# LAMMPS complains about an "Invalid pair_style", then download copy the
+# "additional_lammps_code" from moltemplate.org, unpack it into your LAMMPS
+# "src" directory and recompile LAMMPS.
+#
+# -------- Description --------
+#
+# This example contains an implementation of the DPPC lipid bilayer described in
+#      G. Brannigan, P.F. Philips, and F.L.H. Brown,
+#      Physical Review E, Vol 72, 011915 (2005)
+# and:
+#      M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown
+#      J. Chem. Phys. 135, 244701 (2011)
+#
+# As in Watson(JCP 2011), rigid bond-length constraints have been replaced 
+# by harmonic bonds.
+#
+#   A truncated version of this lipid (named "DLPC") has also been added.
+# Unlike the original "DPPC" molecule model, "DLPC" has not been carefully
+# parameterized to reproduce the correct behavior in a lipid bilayer mixture.
+#
+#   Units:
+#
+# The "epsilon" parameter in their model is approximately 2.75 kJ/mole
+#     ( = 0.657265774378585 kCal/mole, using 1kCal=4.184kJ)
+# The "sigma" parameter corresponds to 7.5 angstroms.
+
+
+CGLipidBr2005 {
+
+
+  write_once("In Init") {
+    # -- Default styles for "CGLipidBr2005" --
+    units           real
+    atom_style      full
+    # (Hybrid force field styles were used for portability.)
+    bond_style      hybrid harmonic
+
+    #angle_style     hybrid cosine/delta # <- used in the original article
+    angle_style     hybrid harmonic  # <- prevents unphysical acute angle turns
+    # Explanation:
+    # angle_style cosine/delta:  U(theta) = k*(1-cos(theta-theta0))
+    # angle_style     harmonic:  U(theta) = k*(theta-theta0)^2
+
+    dihedral_style  none
+    improper_style  none
+    pair_style  hybrid table linear 1130 &
+                lj/charmm/coul/charmm/inter es4k4l 14.5 15
+    pair_modify     mix arithmetic
+    special_bonds   lj 0.0 0.0 1.0   # turn off pairs if "less than 3 bonds"
+
+    neighbor 2.0 multi        # <- perhaps unnecessary
+    comm_modify mode multi    # <- perhaps unnecessary
+  }
+
+
+  DPPC {
+    write("Data Atoms") {
+      $atom:h  $mol:. @atom:head     0.0  0.00  0.00  33.75 # DPPC head atom
+      $atom:i  $mol:. @atom:../int   0.0 -1.00  0.00  26.25
+      $atom:t1 $mol:. @atom:../tail  0.0  1.00  0.00  18.75
+      $atom:t2 $mol:. @atom:../tail  0.0 -1.00  0.00  11.25
+      $atom:t3 $mol:. @atom:../tail  0.0  1.00  0.00   3.75
+    }
+    write("Data Bonds") {
+      $bond:b1    @bond:../backbone   $atom:h  $atom:i
+      $bond:b2    @bond:../backbone   $atom:i  $atom:t1
+      $bond:b3    @bond:../backbone   $atom:t1 $atom:t2
+      $bond:b4    @bond:../backbone   $atom:t2 $atom:t3
+    }
+    write("Data Angles") {
+      $angle:a1   @angle:../backbone  $atom:h   $atom:i   $atom:t1
+      $angle:a2   @angle:../backbone  $atom:i   $atom:t1  $atom:t2
+      $angle:a3   @angle:../backbone  $atom:t1  $atom:t2  $atom:t3
+    }
+
+    # Define properties of the local (lipid-specific) atom:head type atom:
+    write_once("Data Masses") {
+      @atom:head  200.0
+    }
+    write_once("In Settings") {
+      pair_coeff @atom:head @atom:head   lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
+      pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
+    }
+
+  } #DPPC
+
+
+  DLPC {
+    write("Data Atoms") {
+      $atom:h  $mol:. @atom:head     0.0  0.00  0.00  30.00 # DLPC head atom
+      $atom:i  $mol:. @atom:../int   0.0 -1.00  0.00  22.50
+      $atom:t1 $mol:. @atom:../tail  0.0  1.00  0.00  15.00
+      $atom:t2 $mol:. @atom:../tail  0.0 -1.00  0.00   7.50
+    }
+    write("Data Bonds") {
+      $bond:b1    @bond:../backbone   $atom:h  $atom:i
+      $bond:b2    @bond:../backbone   $atom:i  $atom:t1
+      $bond:b3    @bond:../backbone   $atom:t1 $atom:t2
+    }
+    write("Data Angles") {
+      $angle:a1   @angle:../backbone  $atom:h   $atom:i   $atom:t1
+      $angle:a2   @angle:../backbone  $atom:i   $atom:t1  $atom:t2
+    }
+    # Define properties of the local (lipid-specific) atom:head type atom:
+    write_once("Data Masses") {
+      @atom:head  200.0
+    }
+    write_once("In Settings") {
+      pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
+      pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
+    }
+  } #DLPC
+
+
+  # Particles and properties shared by all lipid types:
+
+  write_once("Data Masses") {
+    @atom:int     200.0
+    @atom:tail    200.0
+    @atom:head    200.0  #<- Default head type.  We may override it later.
+  }
+
+  write_once("In Settings") {
+    # -- Default settings/parameters for "CGLipidBr2005" --
+    # (Hybrid bond & angle styles were used for portability.)
+
+    #  As in Watson(JCP 2011), rigid bond-length constraints 
+    #  have been replaced by harmonic bonds.
+    #  The k_theta parameter should lie in between 5*epsilon and 10*epsilon.
+    bond_coeff   @bond:backbone   harmonic     116.847 7.5 #<--2*5000*eps/sig^2
+  }
+
+  write_once("In Settings") {
+    #  cosine/delta: U(theta) = k*(1-cos(theta-theta0))
+    #angle_coeff  @angle:backbone  cosine/delta  4.60086042   180 #<--  7*eps
+    #  harmonic: U(theta) = k*(theta-theta0)^2     not (k/2)*(theta-theta0)^2
+    angle_coeff  @angle:backbone  harmonic      9.85898661    180 #<-->30*eps
+  }
+  # I use a stiffer bond-angle than the original Brannigan & Brown 2005 paper
+  # to attempt to compensate for the fact that here we are using a lipid
+  # mixture of DPPC and DLPC.  (The mixture of lipids introduces a great deal 
+  # of disorder into the bilayer which would not be present in a DPPC bilayer.
+  # This causes pores to form.  Increasing the angle stiffness prevents this.)
+
+  write_once("In Settings") {
+
+    # The interaction of "atom:int" with other "atom:int" atoms is given by
+    # epsilon*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2), shifted and cutoff at 
+    # r=3*sigma.  This was implemented using pair_style table.
+    # Unfortunately, mixing lj/charmm and "table" pair styles in the same
+    # simulation is very inneficient.
+
+  pair_coeff @atom:int  @atom:int  table  table_int.dat  INT
+
+    # The interaction of tail beads with eachother is given by the formula below
+    # and with other atoms ...using Lorenz-Berthelot and "repulsive wins" rules:
+    # epsilon*(0.4*(sigma/r)^12 - 1.0*(sigma/r)^6),
+  pair_coeff @atom:tail @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1
+  pair_coeff @atom:int  @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1
+
+    # The interaction of head beads which all other beads is given by:
+    # epsilon*(0.4*(sigma/r)^12 - 0.0*(sigma/r)^6),
+
+  pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
+  pair_coeff @atom:int  @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
+
+
+  }  # write_once("In Settings")
+
+  # Note: I divided epsilon by 4 to get "0.1643" because we are using the 
+  # "es4k4l" coeffstyle, corresponding to U(r)=eps(4*K*(s/r)^12 + 4*L*(s/r)^6)
+  # (The "es4k4l" coeffstyle is the default.) Using this convention makes it
+  # easier to mix this coarse-grained lipid model with other molecular models.
+
+
+
+} # CGLipidBr2005
+
+
+
+
+
+
+
+
+# Note: This example has not been optimized for speed.
+#
+# Unfortunately, using both lj/charmm and "table" pair styles in the same
+# simulation seems to be very inneficient.  (The simulation is twice as slow
+# as using only the "lj/charmm" pair styles for every pairwise interaction, 
+# ...and about 25% slower than using "table" for every pairwise interaction.
+# However the lennard-jones pair styles support mixing, so we use them to
+# make it easier to run these molecules with other molecules which don't use
+# pair_table.  I felt that portability was worth the extra 25% slow down.)
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/README.sh b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/README.sh
new file mode 100755
index 0000000000..df70396a78
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/README.sh
@@ -0,0 +1,22 @@
+# This example shows how to build a multicomponent spherical vesicle.
+# The lipid bilayer is composed of two different lipids (DPPC and DLPC), 
+# The vesicle contains 120 trans-membrane protein inclusions.
+#
+# ---------------- Prerequisites: ------------------
+# You must run packmol to generate the coordinates beforehand.
+# Afterwards, move and rename the final coordinate file to "../system.xyz"
+# To do this, check the README.sh file in the ../packmol_files directory.
+# (or follow these instructions below)
+#
+#  cd ../packmol_files
+#  packmol < step1_proteins.inp
+#  packmol < step2_innerlayer.inp
+#  packmol < step3_outerlayer.inp
+#  cp step3_outerlayer.xyz ../system.xyz
+#
+#  These steps could take a few hours.
+#
+# --- After you have done that, you can run moltemplate using this command: ---
+
+moltemplate.sh -xyz ../system.xyz system.lt
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py
new file mode 100755
index 0000000000..0d09e4d02e
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py
@@ -0,0 +1,29 @@
+#!/usr/bin/env python
+
+# Calculate a table of pairwise energies and forces between "INT" atoms
+# in the lipid membrane model described in 
+#   Brannigan et al, Phys Rev E, 72, 011915 (2005)
+# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2)
+# However it is truncated at rc2 = 22.5 (shifted upwards to maintain continuity)
+
+def U(r, eps, sigma):
+    return eps*   (0.4*pow((sigma/r),12)  -  3.0*sigma*sigma/(r*r))
+def F(r, eps, sigma):
+    return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r))
+
+epsilon = 2.75/4.184 # kCal/mole
+sigma   = 7.5
+Rmin    = 0.02
+Rmax    = 22.6
+rcut    = 22.5
+N       = 1130
+
+for i in range(0,N):
+    r = Rmin + i*(Rmax-Rmin)/(N-1)
+    U_r = U(r, epsilon, sigma) - U(rcut, epsilon, sigma)
+    F_r = F(r, epsilon, sigma)
+    if r > rcut:
+        U_r = 0.0
+        F_r = 0.0
+    print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py
new file mode 100755
index 0000000000..32147e444a
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py
@@ -0,0 +1,70 @@
+#!/usr/bin/env python
+
+# Calculate a table of pairwise energies and forces between "INT" atoms
+# in the lipid membrane model described in 
+#   Brannigan et al, Phys Rev E, 72, 011915 (2005)
+# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2)
+# I realized later this is not what we want because although energy is conserved
+# all enrgies are shifted with respect to energies used in the Brannigan paper
+# (by 0.27 kCal/mole) and the later Watson JCP 2011 paper (by 0.224 kCal/mole).
+# (So don't use this.)
+
+# Calculate and print a
+
+def S(r, rc1, rc2, derivative=False):
+    """ 
+    Calculate the switching function S(r) which decays continuously
+    between 1 and 0 in the range from rc1 to rc2 (rc2>rc1):
+       S(r) = (rc2^2 - r^2)^2 * (rc2^2 + 2*r^2 - 3*rc1^2) / (rc2^2-rc1^2)^3
+    I'm using the same smoothing/switching cutoff function used by the CHARMM
+    force-fields.  (I'm even using the same code to implement it, taken 
+    from lammps charmm/coul/charmm pair style, rewritten in python.)
+
+    """
+    assert(rc2>rc1)
+    rsq           = r*r
+    rc1sq         = rc1*rc1
+    rc2sq         = rc2*rc2
+    denom_lj_inv  = (1.0 / ((rc2sq-rc1sq)*
+                            (rc2sq-rc1sq)*
+                            (rc2sq-rc1sq)))
+    if rsq > rc2sq:
+        return 0.0
+    elif rsq < rc1sq:
+        if derivative:
+            return 0.0
+        else:
+            return 1.0
+    else:
+        rc2sq_minus_rsq    = (rc2sq - rsq)
+        rc2sq_minus_rsq_sq = rc2sq_minus_rsq * rc2sq_minus_rsq
+        if derivative:
+            return (12.0 * rsq * rc2sq_minus_rsq * (rsq-rc1sq) * denom_lj_inv)
+        else:
+            return (rc2sq_minus_rsq_sq *
+                    (rc2sq + 2.0*rsq - 3.0*rc1sq) * denom_lj_inv)
+
+
+def U(r, eps, sigma):
+    return eps*   (0.4*pow((sigma/r),12) -   3.0*sigma*sigma/(r*r))
+
+def F(r, eps, sigma):
+    return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r))
+
+epsilon = 2.75/4.184 # kCal/mole
+sigma   = 7.5
+Rmin    = 0.02
+Rmax    = 22.6
+Rc1     = 22.0
+Rc2     = 22.5
+N       = 1130
+
+for i in range(0,N):
+    r = Rmin + i*(Rmax-Rmin)/(N-1)
+    U_r = U(r, epsilon, sigma)
+    F_r = F(r, epsilon, sigma)
+    # Multiply U(r) & F(r) by the smoothing/switch function
+    U_r = U_r * S(r, Rc1, Rc2)
+    F_r = U_r * S(r, Rc1, Rc2, True)  +  F_r * S(r, Rc1, Rc2, False)
+    print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/system.lt
new file mode 100644
index 0000000000..98213116d8
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/system.lt
@@ -0,0 +1,192 @@
+# Description:
+# 
+# This example shows how to build a multicomponent spherical vesicle.
+# The lipid bilayer is composed of two different lipids (DPPC and DLPC), 
+# The vesicle contains 120 trans-membrane protein inclusions.
+#
+# The DPPC lipid model is described here:
+#      G. Brannigan, P.F. Philips, and F.L.H. Brown,
+#      Physical Review E, Vol 72, 011915 (2005)
+# The protein model is described here:
+#      G. Bellesia, AI Jewett, and J-E Shea, 
+#      Protein Science, Vol19 141-154 (2010)
+# The new DLPC model is a truncated version of DPPC, 
+# (Its behaviour has not been rigorously tested.)
+# Note that 50%/50% mixtures of DPPC & DLPC are commonly used to 
+# build liposomes http://www.ncbi.nlm.nih.gov/pubmed/10620293
+#
+# NOTE: THE COORDINATES FOR THESE MOLECULES ARE GENERATED BY PACKMOL (see below)
+# 
+# NOTE:
+#   This example may require additional features to be added to LAMMPS.
+# If LAMMPS complains about an "Invalid pair_style", then copy the code
+# in the "additional_lammps_code" directory into your LAMMPS "src" directory
+# and recompile LAMMPS.
+
+# First, load the definitions of the molecules we will need:
+
+import "CGLipidBr2005.lt"
+using namespace CGLipidBr2005
+
+import "1beadProtSci2010.lt"
+using namespace 1beadProtSci2010
+
+# PREREQUISITES:
+# Coordinates for the molecules in this example are loaded from an .XYZ file
+# created by PACKMOL.  This must be done in advance.  (See ../packmol_files/)
+#
+# The XYZ file was created by PACKMOL in 3 steps:
+# (Add the proteins, then pack lipids in the inner & outer layers around them.)
+#
+# step1) Creae 120 proteins.  Distribute them on the surface of the sphere.
+#
+# step2) Keeping the coordinates from step1 fixed, 
+#     a) first we add 9500 DPPC lipids to the inner monolayer
+#     b)  then we add 9500 DLPC lipids to the inner monolayer
+#
+# step3) Keeping the coordinates from steps 1 and 2 fixed, 
+#     a) first we add 12500 DPPC lipids to the outer monolayer
+#     b)  then we add 12500 DLPC lipids to the outer monolayer
+#
+# The order that molecules are created in moltemplate should match the order
+# they appear in the final XYZ file created by PACKMOL.  (See above.)
+# Consequently I instantiate the molecules in the same order here:
+
+
+# Step 1)                   ---- protein inclusions ----
+
+proteins = new 4HelixInsideOut [120]
+
+# Step 2a)                  ---- inner monolayer ----
+dppc_in = new DPPC [9500]
+# Step 2b)
+dlpc_in = new DLPC [9500]
+
+# Step 3a)                  ---- outer monolayer ----
+dppc_out = new DPPC [12500]
+# Step 3b)
+dlpc_out = new DLPC [12500]
+
+
+
+# ------------------ boundary conditions --------------------
+
+write_once("Data Boundary") {                                        
+  -500.0      500.0       xlo xhi
+  -500.0      500.0       ylo yhi
+  -500.0      500.0       zlo zhi                                     
+}
+
+
+write_once("In Settings") {
+
+  # -----------------------------------------------------------
+  # -------- interactions between protein and lipids ----------
+  # -----------------------------------------------------------
+
+  # Interactions between the protein and lipid atoms are usually
+  # determined by mixing rules.  (However this is not possible some 
+  # for atoms, such as the "int" atoms in the lipid model which 
+  # interact using -1/r^2 attraction.)  Mixing rules do not make
+  # sense for these atoms so we must explicitly define their 
+  # interaction with all other atoms.
+
+  # We want the hydrophobic interactions between hydrophobic residues in 
+  # the protein and beads the interior of the lipid to be energetically 
+  # similar to the attractive interactions between the lipid tails.
+  #
+  # Note: I made the width of the outward-facing protein beads slightly larger
+  # ("12.5") whenever they interact with the "tail" beads in each lipid
+  # (in order to make the protein wider there).
+  # This hopefully relieves some of the internal negative pressure in the center
+  # of the bilayer which can otherwise rip apart the protein or suck it into 
+  # the bilaer.  (This is a hack, and I'm not sure if it is necessary.
+  # For different protein or lipid models, you probably don't need this.)
+  #
+  #                  i                      j                   pairstylename                     eps   sig  K  L
+
+  pair_coeff @atom:CGLipidBr2005/tail      @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 0.1643 12.5 0.4 -1
+  pair_coeff @atom:CGLipidBr2005/int       @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1
+
+  # To help keep the protein from tilting 90 degrees and burying itself 
+  # within the lipid bilayer, we make the turn regions at either 
+  # end of the protein (strongly)  attracted to the head groups 
+  # of the lipid.  (In reality, they  would probably be attracted 
+  # to the water as well.)
+
+  pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 5.5 1 -1
+  pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 5.5 1 -1
+
+  # All other interactions between proteins and lipids are steric.
+
+  pair_coeff @atom:CGLipidBr2005/tail      @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
+  pair_coeff @atom:CGLipidBr2005/tail      @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
+
+  pair_coeff @atom:CGLipidBr2005/int       @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
+  pair_coeff @atom:CGLipidBr2005/int       @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
+
+  pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
+  pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
+
+  pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
+  pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
+
+
+  # -----------------------------------------------------------
+  # -------- Modifications to the protein model: --------------
+  # -----------------------------------------------------------
+  #
+  # Turn off attraction between the hydrophobic "@atom:sH" beads:
+  # (These beads are located in the outside of a trans-membrane protein.)
+
+  pair_coeff @atom:1beadProtSci2010/sH @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter  1.8065518 5.5 1 0
+
+  # (Why: These beads are only attracted to 
+  #       each other in an aqueous environment)
+
+  # ... and
+  # Turn ON attraction between the hydrophilic "@atom:sL" beads.
+  # (These beads are located in the interior of a trans-membrane protein.)
+
+  pair_coeff @atom:1beadProtSci2010/sL @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter  1.8065518 5.5 1 -1
+
+  # Why?
+  #   In reality, polar groups in the interior of trans-membrane 
+  # proteins do form hydrogen bonds with each other.  This was 
+  # absent from the original protein model because, in an aqueous 
+  # environment, these groups preferentially interact with the water.
+  #
+  # Why is this necessary?
+  #   Shouldn't attraction between lipid tails and the protein create
+  # an effective force which brings the hydrophilic beads together?
+  # (similar to the hydrophobic effect, but in reverse?).
+  # Answer:
+  #   Unlike an aqueous environment (~zero pressure, or +1atm), there is 
+  # a large negative pressure in the interior of some bilayer membrane 
+  # models (such as this one).  Without some kind of direct attraction 
+  # between interior residues, the protein will get pulled apart.
+  # (Perhaps the attractive force I am using is too strong?)
+
+}
+
+
+# Finally, we must combine the two force-field styles which were used for
+# the coarse-grained lipid and protein.  To do that, we write one last time 
+# to the "In Init" section.  When reading the "Init" section LAMMPS will 
+# read these commands last and this will override any earlier settings.
+
+write_once("In Init") {
+  # -- These styles override earlier settings --
+  units           real
+  atom_style      full
+  # (Hybrid force field styles were used for portability.)
+  bond_style      hybrid harmonic
+  angle_style     hybrid cosine/delta harmonic
+  dihedral_style  hybrid fourier
+  improper_style  none
+  pair_style  hybrid table linear 1130 lj/charmm/coul/charmm/inter es4k4l 14.5 15
+  pair_modify     mix arithmetic
+  special_bonds   lj 0.0 0.0 1.0   # turn off pairs if "less than 3 bonds"
+  communicate multi
+}
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/table_int.dat b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/table_int.dat
new file mode 100644
index 0000000000..b0d651d67f
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/table_int.dat
@@ -0,0 +1,1139 @@
+# Table for the INT-INT interaction from
+# Brannigan et al, Phys Rev E, 72, 011915 (2005)
+# This table contains 
+# i r_i  U(r_i)  -dU/dr|r_i
+#   where U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2)
+
+INT
+N 1130
+
+1 0.02 2.0331818401e+30 1.21990910406e+33
+2 0.04 4.9638228518e+26 1.48914685554e+29
+3 0.06 3.82579033251e+24 7.65158066501e+26
+4 0.08 1.21187081343e+23 1.81780622014e+25
+5 0.1 8.32791281704e+21 9.99349538045e+23
+6 0.12 9.34030842897e+20 9.34030842897e+22
+7 0.14 1.46892540453e+20 1.25907891817e+22
+8 0.16 2.95866897809e+19 2.21900173357e+21
+9 0.18 7.19889946863e+18 4.79926631242e+20
+10 0.2 2.0331818401e+18 1.21990910406e+20
+11 0.22 6.47834392264e+17 3.53364213962e+19
+12 0.24 2.28034873754e+17 1.14017436877e+19
+13 0.26 8.72681951932e+16 4.02776285507e+18
+14 0.28 3.58624366341e+16 1.53696157003e+18
+15 0.3 1.56704372019e+16 6.26817488078e+17
+16 0.32 7.2233129348e+15 2.70874235055e+17
+17 0.34 3.48970861422e+15 1.23166186384e+17
+18 0.36 1.75754381558e+15 5.85847938527e+16
+19 0.38 9.18613895646e+14 2.90088598625e+16
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+22 0.44 1.58162693423e+14 4.31352800247e+15
+23 0.46 9.27773983256e+13 2.42027995633e+15
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+1052 21.04 -0.0314601744149 -0.0238158496399
+1053 21.06 -0.0309845356618 -0.0237480685835
+1054 21.08 -0.0305102499587 -0.0236805444437
+1055 21.1 -0.0300373121794 -0.0236132760051
+1056 21.12 -0.0295657172219 -0.023546262059
+1057 21.14 -0.0290954600085 -0.0234795014037
+1058 21.16 -0.0286265354851 -0.0234129928442
+1059 21.18 -0.028158938622 -0.0233467351922
+1060 21.2 -0.0276926644126 -0.0232807272662
+1061 21.22 -0.0272277078743 -0.0232149678915
+1062 21.24 -0.0267640640477 -0.0231494558997
+1063 21.26 -0.0263017279969 -0.0230841901292
+1064 21.28 -0.0258406948088 -0.0230191694249
+1065 21.3 -0.0253809595937 -0.0229543926381
+1066 21.32 -0.0249225174848 -0.0228898586266
+1067 21.34 -0.0244653636377 -0.0228255662547
+1068 21.36 -0.0240094932312 -0.0227615143929
+1069 21.38 -0.0235549014661 -0.0226977019182
+1070 21.4 -0.023101583566 -0.0226341277136
+1071 21.42 -0.0226495347765 -0.0225707906687
+1072 21.44 -0.0221987503655 -0.0225076896791
+1073 21.46 -0.021749225623 -0.0224448236465
+1074 21.48 -0.0213009558606 -0.0223821914788
+1075 21.5 -0.020853936412 -0.02231979209
+1076 21.52 -0.0204081626323 -0.0222576244002
+1077 21.54 -0.0199636298985 -0.0221956873354
+1078 21.56 -0.0195203336085 -0.0221339798275
+1079 21.58 -0.0190782691821 -0.0220725008144
+1080 21.6 -0.0186374320597 -0.02201124924
+1081 21.62 -0.0181978177032 -0.0219502240539
+1082 21.64 -0.0177594215953 -0.0218894242115
+1083 21.66 -0.0173222392394 -0.0218288486741
+1084 21.68 -0.0168862661598 -0.0217684964086
+1085 21.7 -0.0164514979014 -0.0217083663878
+1086 21.72 -0.0160179300295 -0.0216484575898
+1087 21.74 -0.0155855581298 -0.0215887689986
+1088 21.76 -0.0151543778082 -0.0215292996039
+1089 21.78 -0.014724384691 -0.0214700484006
+1090 21.8 -0.0142955744243 -0.0214110143895
+1091 21.82 -0.0138679426741 -0.0213521965765
+1092 21.84 -0.0134414851265 -0.0212935939733
+1093 21.86 -0.013016197487 -0.0212352055967
+1094 21.88 -0.0125920754809 -0.0211770304692
+1095 21.9 -0.012169114853 -0.0211190676184
+1096 21.92 -0.0117473113675 -0.0210613160772
+1097 21.94 -0.0113266608076 -0.021003774884
+1098 21.96 -0.0109071589762 -0.0209464430823
+1099 21.98 -0.0104888016947 -0.0208893197208
+1100 22.0 -0.010071584804 -0.0208324038534
+1101 22.02 -0.00965550416359 -0.0207756945391
+1102 22.04 -0.0092405556517 -0.020719190842
+1103 22.06 -0.00882673516534 -0.0206628918315
+1104 22.08 -0.00841403862003 -0.0206067965819
+1105 22.1 -0.0080024619498 -0.0205509041723
+1106 22.12 -0.00759200110698 -0.0204952136871
+1107 22.14 -0.00718265206222 -0.0204397242155
+1108 22.16 -0.00677441080431 -0.0203844348517
+1109 22.18 -0.00636727334011 -0.0203293446947
+1110 22.2 -0.00596123569445 -0.0202744528484
+1111 22.22 -0.00555629391005 -0.0202197584216
+1112 22.24 -0.00515244404737 -0.0201652605278
+1113 22.26 -0.00474968218459 -0.0201109582853
+1114 22.28 -0.00434800441746 -0.0200568508172
+1115 22.3 -0.00394740685922 -0.0200029372512
+1116 22.32 -0.00354788564052 -0.0199492167196
+1117 22.34 -0.0031494369093 -0.0198956883597
+1118 22.36 -0.00275205683071 -0.0198423513132
+1119 22.38 -0.00235574158704 -0.0197892047262
+1120 22.4 -0.00196048737759 -0.0197362477497
+1121 22.42 -0.00156629041861 -0.0196834795391
+1122 22.44 -0.00117314694319 -0.0196308992543
+1123 22.46 -0.000781053201174 -0.0195785060596
+1124 22.48 -0.000390005459079 -0.019526299124
+1125 22.5 0.0 -0.0194742776206
+1126 22.52 0.0 0.0
+1127 22.54 0.0 0.0
+1128 22.56 0.0 0.0
+1129 22.58 0.0 0.0
+1130 22.6 0.0 0.0
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/DLPC.xyz b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/DLPC.xyz
new file mode 100644
index 0000000000..8ebfd8ef07
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/DLPC.xyz
@@ -0,0 +1,6 @@
+4
+ DLPC coarse-grained lipid
+  4          0.000000        0.000000       30.000000
+  2          0.000000        0.000000       22.500000
+  3          0.000000        0.000000       15.000000
+  3          0.000000        0.000000        7.500000
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/DPPC.xyz b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/DPPC.xyz
new file mode 100644
index 0000000000..c25a2dbd1a
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/DPPC.xyz
@@ -0,0 +1,7 @@
+5
+ DPPC coarse-grained lipid
+  1          0.000000        0.000000       33.750000
+  2          0.000000        0.000000       26.250000
+  3          0.000000        0.000000       18.750000
+  3          0.000000        0.000000       11.250000
+  3          0.000000        0.000000        3.750000
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/README.sh b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/README.sh
new file mode 100755
index 0000000000..8df6285caf
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/README.sh
@@ -0,0 +1,18 @@
+# Here we generate the starting coordinates of the simulation
+# using PACKMOL
+
+# Running these three commands will probably take hours or even days.
+# (It depends on how dense and how uniformly you need the packing to be.)
+# NOTE: If PACKMOL gets stuck in an endless loop, then edit the corresponding
+# "inp" file.  This should not happen.  You can also usually interrupt
+# packmol after 30 minutes, and the solution at that point should be good
+# enough for use.
+
+packmol < step1_proteins.inp   # This step determines the protein's location
+                               # It takes ~20 minutes (on an intel i7)
+packmol < step2_innerlayer.inp # This step builds the inner monolayer
+                               # It takes ~90 minutes
+packmol < step3_outerlayer.inp # This step builds the outer monolayer
+                               # It takes ~4 hours
+
+# This should create a file named "system.xyz" (which moltemplate will read).
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/protein.xyz b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/protein.xyz
new file mode 100644
index 0000000000..75557e6ffb
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/protein.xyz
@@ -0,0 +1,75 @@
+73
+
+6 -2.11383 -5.225 -29.7
+6 -5.225 -2.11383 -26.4
+7 -8.33617 -5.225 -23.1
+7 -5.225 -8.33617 -19.8
+6 -2.11383 -5.225 -16.5
+6 -5.225 -2.11383 -13.2
+7 -8.33617 -5.225 -9.9
+7 -5.225 -8.33617 -6.6
+6 -2.11383 -5.225 -3.3
+6 -5.225 -2.11383 0
+7 -8.33617 -5.225 3.3
+7 -5.225 -8.33617 6.6
+6 -2.11383 -5.225 9.9
+6 -5.225 -2.11383 13.2
+7 -8.33617 -5.225 16.5
+7 -5.225 -8.33617 19.8
+6 5.225 -2.11383 -26.4
+6 2.11383 -5.225 -23.1
+7 5.225 -8.33617 -19.8
+7 8.33617 -5.225 -16.5
+6 5.225 -2.11383 -13.2
+6 2.11383 -5.225 -9.9
+7 5.225 -8.33617 -6.6
+7 8.33617 -5.225 -3.3
+6 5.225 -2.11383 0
+6 2.11383 -5.225 3.3
+7 5.225 -8.33617 6.6
+7 8.33617 -5.225 9.9
+6 5.225 -2.11383 13.2
+6 2.11383 -5.225 16.5
+7 5.225 -8.33617 19.8
+7 8.33617 -5.225 23.1
+6 2.11383 5.225 -23.1
+6 5.225 2.11383 -19.8
+7 8.33617 5.225 -16.5
+7 5.225 8.33617 -13.2
+6 2.11383 5.225 -9.9
+6 5.225 2.11383 -6.6
+7 8.33617 5.225 -3.3
+7 5.225 8.33617 0
+6 2.11383 5.225 3.3
+6 5.225 2.11383 6.6
+7 8.33617 5.225 9.9
+7 5.225 8.33617 13.2
+6 2.11383 5.225 16.5
+6 5.225 2.11383 19.8
+7 8.33617 5.225 23.1
+7 5.225 8.33617 26.4
+6 -5.225 2.11383 -19.8
+6 -2.11383 5.225 -16.5
+7 -5.225 8.33617 -13.2
+7 -8.33617 5.225 -9.9
+6 -5.225 2.11383 -6.6
+6 -2.11383 5.225 -3.3
+7 -5.225 8.33617 0
+7 -8.33617 5.225 3.3
+6 -5.225 2.11383 6.6
+6 -2.11383 5.225 9.9
+7 -5.225 8.33617 13.2
+7 -8.33617 5.225 16.5
+6 -5.225 2.11383 19.8
+6 -2.11383 5.225 23.1
+7 -5.225 8.33617 26.4
+7 -8.33617 5.225 29.7
+8 -3.35683 -4.56775 24.0698
+8 0.795667 -6.90708 26.8152
+8 4.78683 -3.13225 27.0802
+8 2.75642 6.08575 -28.7448
+8 6.54133 3.72717 -31.9651
+8 5.58525 -1.68575 -31.7552
+8 3.35683 4.56775 29.8448
+8 -0.795667 6.90708 32.5903
+8 -4.78683 3.13225 32.8552
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/step1_proteins.inp b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/step1_proteins.inp
new file mode 100644
index 0000000000..abb48db7d6
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/step1_proteins.inp
@@ -0,0 +1,49 @@
+# Step 1: Create a sphere of proteins lying
+#         (In step 2 we will pack lipids around these proteins
+#
+# ----- Run using: -----
+# packmol < step1_proteins.inp
+#    (This takes about 30 minutes on an Intel i7 processor)
+
+
+# ----- Settings:  -----
+
+# All the atoms from diferent proteins will be at least 50.0 Angstrons apart.
+tolerance 50.0
+# (Setting "discale" to 2.0 increases the typical separation 
+#  distance to approximately 2.0*50.0 = 100.0 Angstroms.)
+discale 2.0
+# The other parameters below are optional:
+nloop 10000
+maxit 20
+seed 12345
+sidemax 3000.0
+# What fraction of the molecules are moved during "large moves"? (default 0.05)
+movefrac 0.05
+
+
+# The output file name
+
+output step1_proteins.xyz
+
+
+# File types are in xyz format
+
+filetype xyz
+
+
+
+# First, specify the protein inclusions
+# We will pack the lipids around these later
+
+structure protein.xyz
+  number 120
+  atoms 68 69 70
+    inside sphere 0. 0. 0. 273.75
+  end atoms
+  atoms 65 66 67 71 72 73
+    outside sphere 0. 0. 0. 325.0
+  end atoms
+end structure 
+
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/step2_innerlayer.inp b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/step2_innerlayer.inp
new file mode 100644
index 0000000000..7564f116ca
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/step2_innerlayer.inp
@@ -0,0 +1,70 @@
+# NOTE: YOU MUST COMPLETE STEP 1 BEFORE RUNNING PACKMOL ON THIS FILE
+
+# Step 2: Pack the lipids in the inner monolayer around the proteins from step1.
+#
+# ----- Run using: -----
+# packmol < step2_innerlayer.inp
+#    (This takes about 90 minutes on an Intel i7 processor)
+
+
+# ----- Settings:  -----
+
+# All the atoms from diferent molecules will be at least 5.5 Angstrons apart
+tolerance 5.5
+# (Setting "discale" to 1.4 increases the typical separation 
+#  distance to approximately 1.4*5.5 = 7.7 Angstroms.)
+discale 1.4
+# The other parameters below are optional:
+nloop 10000
+maxit 20
+seed 12345
+sidemax 3000.0
+# What fraction of the molecules are moved during "large moves"? (default 0.05)
+movefrac 0.05
+
+
+# The output file name
+
+output step2_innerlayer.xyz
+
+# File types are in xyz format
+
+filetype xyz
+
+
+# The proteins whose position we determined earlier in step 1
+# will be frozen in place during this step.
+
+structure step1_proteins.xyz
+  number 1 
+  fixed 0. 0. 0. 0. 0. 0.
+end structure
+
+
+# 9500 DPPC lipids will be put in a shell with their hydrophilic heads
+# (atom 1) pointing inwards, and their tails (atom 5) pointing outwards.
+
+
+structure DPPC.xyz
+  number 9500
+  atoms 1
+    inside sphere 0. 0. 0. 270.0
+  end atoms
+  atoms 5
+    outside sphere 0. 0. 0. 292.0
+  end atoms
+end structure 
+
+# 9500 DLPC lipids will be put in a shell with their hydrophilic heads
+# (atom 1) pointing inwards, and their tails (atom 4) pointing outwards.
+
+structure DLPC.xyz
+  number 9500
+  atoms 1
+    inside sphere 0. 0. 0. 272.0 
+  end atoms
+  atoms 4
+    outside sphere 0. 0. 0. 294.0
+  end atoms
+end structure 
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/step3_outerlayer.inp b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/step3_outerlayer.inp
new file mode 100644
index 0000000000..52d27d5a80
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/step3_outerlayer.inp
@@ -0,0 +1,73 @@
+# NOTE: YOU MUST COMPLETE STEPS 1 AND 2 BEFORE RUNNING PACKMOL ON THIS FILE
+
+# Step 3: Pack the lipids in the outer monolayer around the proteins from step1.
+#
+# ----- Run using: -----
+# packmol < step3_outerlayer.inp
+#    (This takes about 4 hours on an Intel i7 processor)
+
+
+# ----- Settings:  -----
+
+# All the atoms from diferent molecules will be at least 5.5 Angstrons apart
+tolerance 5.5
+# (Setting "discale" to 1.4 increases the typical separation 
+#  distance to approximately 1.4*5.5 = 7.7 Angstroms.)
+discale 1.4
+# The other parameters below are optional:
+nloop 10000
+maxit 20
+seed 12345
+sidemax 3000.0
+# What fraction of the molecules are moved during "large moves"? (default 0.05)
+movefrac 0.05
+
+
+# The output file name
+
+#output step3_outerlayer.xyz
+# Give it this name instead:
+
+output system.xyz
+
+# File types are in xyz format
+
+filetype xyz
+
+
+# The proteins and lipids whose position we determined earlier in steps 1-2
+# will be frozen in place during this step.
+
+structure step2_innerlayer.xyz
+  number 1 
+  fixed 0. 0. 0. 0. 0. 0.
+end structure
+
+
+# 12500 DPPC lipids will be put in a shell with their hydrophilic heads
+# (atom 1) pointing outwards, and their tails (atom 5) pointing inwards.
+
+
+structure DPPC.xyz
+  number 12500
+  atoms 5
+    inside sphere 0. 0. 0. 315.0
+  end atoms
+  atoms 1
+    outside sphere 0. 0. 0. 336.0
+  end atoms
+end structure 
+
+# 12500 DLPC lipids will be put in a shell with their hydrophilic heads
+# (atom 1) pointing outwards, and their tails (atom 4) pointing inwards.
+
+structure DLPC.xyz
+  number 12500
+  atoms 4
+    inside sphere 0. 0. 0. 318.0 
+  end atoms
+  atoms 1
+    outside sphere 0. 0. 0. 332.0
+  end atoms
+end structure 
+
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/run.in.min b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/run.in.min
new file mode 100644
index 0000000000..9cb2d93003
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/run.in.min
@@ -0,0 +1,46 @@
+# -------- REQUIREMENTS: ---------
+# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
+#   http://lammps.sandia.gov/doc/Section_start.html#start_3
+# 2) It also may require additional features and bug fixes for LAMMPS.
+#   So, after typing "make yes-user-misc" in to the shell, ...
+#   be sure to download and copy the "additional_lammps_code" from 
+#   http://moltemplate.org     (upper-left corner menu)
+# 3) Unpack it
+# 4) copy the .cpp and .h files to the src folding of your lammps installation.
+# 5) Compile LAMMPS.
+#
+# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style"
+# then you made a mistake in the instructions above.
+
+
+
+# -- Init section --
+
+include system.in.init
+
+# -- Atom definition section --
+
+read_data system.data
+
+# -- Settings Section --
+
+include system.in.settings
+
+# -- Run section --
+
+dump            1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
+
+# minimize 
+
+minimize 1.0e-5 1.0e-7 5000 20000
+
+#   If minimization crashes, then instead try Langevin dynamics 
+#   with a small timestep and a fast damping parameter.  For example:
+#
+# timestep 0.05
+# fix fxlan all langevin 300.0 300.0 100.0 48279
+# fix fxnve all nve
+#
+# run 10000
+
+write_data  system_after_min.data
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/run.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/run.in.nvt
new file mode 100644
index 0000000000..253c042670
--- /dev/null
+++ b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/run.in.nvt
@@ -0,0 +1,63 @@
+# -------- REQUIREMENTS: ---------
+# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
+#   http://lammps.sandia.gov/doc/Section_start.html#start_3
+# 2) It also may require additional features and bug fixes for LAMMPS.
+#   So, after typing "make yes-user-misc" in to the shell, ...
+#   be sure to download and copy the "additional_lammps_code" from 
+#   http://moltemplate.org     (upper-left corner menu)
+# 3) Unpack it
+# 4) copy the .cpp and .h files to the src folding of your lammps installation.
+# 5) Compile LAMMPS.
+#
+# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style"
+# then you made a mistake in the instructions above.
+#
+# ------------------------------- Initialization Section --------------------
+
+include         system.in.init
+
+# ------------------------------- Atom Definition Section -------------------
+
+# Commenting out:
+#
+# read_data       system.data
+#
+# Instead read the data file created by "run.in.min".
+
+read_data    system_after_min.data
+
+# ------------------------------- Settings Section --------------------------
+
+include         system.in.settings
+
+# ------------------------------- Run Section -------------------------------
+
+# Just in case the previous minimization failed, try again.
+# (I don't know why this helps, but sometimes it does.  Magic.)
+
+minimize 1.0e-5 1.0e-7 5000 20000
+
+# Run main simulation
+
+timestep      10.0  # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs
+dump          1 all custom 2500 traj_nvt.lammpstrj id mol type x y z ix iy iz
+
+
+thermo_style  custom step temp pe etotal vol epair ebond eangle
+thermo        100  # time interval for printing out "thermo" data
+
+
+
+
+fix fxlan all langevin 300.0 300.0 120 48279
+fix fxnve all nve
+
+# Note: The energy scale "epsilon" = 2.75kJ/mole = 330.7485200981 Kelvin*kB.
+#       So a temperature of 300.0 Kelvin corresponds to 0.907033536873*epsilon.
+# Note: The langevin damping parameter "120" corresponds to 
+#       the 0.12ps damping time used in Watson et. al JCP 2011.
+
+run           1000000
+
+write_data system_after_nvt.data
+
diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_FIRST.TXT b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_FIRST.TXT
new file mode 100644
index 0000000000..d69f1d6ffa
--- /dev/null
+++ b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_FIRST.TXT
@@ -0,0 +1,83 @@
+###########################################################
+# Interaction of a carbon nanotube with a pair of "mystery
+# molecules" (extracted from the cnat-cnt.data/in files).
+###########################################################
+# Author: Aysun Itai and Andrew Jewett
+
+This example uses "ltemplify.py" to create molecule templates out 
+of two different molecules in a pre-existing LAMMPS IN/DATA file.
+Then I show how to use "moltemplate.sh" to make copies of these 
+molecules and to move and rotate them (creating new LAMMPS IN/DATA files).
+
+   Disclaimer:
+The molecules in this example are not physically realistic.
+The purpose of this example is to demonstrate ltemplify usage.
+
+   REQUIRED INPUT FILES 
+
+cnad-cnt.data cnad-cnt.in system.lt
+
+ cnad-cnt.data
+ This is a LAMMPS data file containing the coordinates and the topology 
+ for a system combining the two molecules together.  ltemplify will extract
+ molecules from this file, one at a time.
+
+ cnad-cnt.in
+ This file contains force-field parameters and old run settings for the system.
+ (We ignore the run settings in this file.)  The force-field parameters in 
+ the "cnad-cnt.in" file are only necessary because we are going to build 
+ a completely new set of simulation input files. (We are not only going to 
+ rotate them and duplicate the molecules.)  ltemplify.py will extract the 
+ force field parameters from this file.  This approach allows us to combine 
+ these molecules with other types of molecules later on.)
+
+ system.lt
+ The "system.lt" contains the instructions what we will do with these molecules
+ after ltemplify.py has converted them into .LT format.  In this example
+ it contains instructions for rotating and copying the two molecules,
+ (It also defines the periodic boundary conditions.)
+
+   OUTPUT FILES
+
+cnad.lt
+cnt.lt
+
+These files are referenced in system.lt.
+Running moltemplate.sh on system.lt  (using "moltemplate.sh system.lt")
+creates new LAMMPS data and input files:
+system.data, system.in, system.in.init, system.in.settings
+(These files are referenced in run.in.nvt.)
+
+You can run a simulation from the files created by moltemplate using 
+
+lmp_linux -i run.in.nvt
+
+NOTE: BECAUSE ALL OF THE ORIGINAL FORCE FIELD PARAMETERS WERE INTENTIONALLY
+      ALTERED, THE SYSTEM WILL MOVE IN A VERY UNREALISTIC WAY WHEN SIMULATED.
+      (This was done to protect the original source of the files.)
+      The goal of this example is only to demonstrate how to use 
+      "ltemplify.py" to convert lammps input and data files into 
+      LT format and back again.)
+
+    -----------
+
+Instructions:
+Run the commands (follow the instructions) in these files:
+
+step 1)
+README_step1_run_ltemplify.sh
+
+and then
+
+step 2)
+README_step2_run_moltemplate.sh
+
+step 3)  OPTIONAL
+
+To run a short LAMMPS simulation, you can use the "in.nvt" file, for example:
+
+$LAMMPS_BINARY -i run.in.nvt
+
+where "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
+(such as lmp_linux, lmp_g++, lmp_mac, lmp_ubuntu, lmp_cygwin, etc...).
+    -----------
diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step1_run_ltemplify.sh b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step1_run_ltemplify.sh
new file mode 100755
index 0000000000..4bb42d7ea6
--- /dev/null
+++ b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step1_run_ltemplify.sh
@@ -0,0 +1,13 @@
+#!/bin/sh
+
+# Aysun Itai's LAMMPS files contain two molecules:
+
+# The CNAD molecule has molecule-id 1
+
+ltemplify.py -name CNAD -molid "1" cnad-cnt.in cnad-cnt.data > cnad.lt
+
+# The CNT (carbon nanotube) corresponds to molecule-id 2
+ltemplify.py -name CNT -molid "2" cnad-cnt.in cnad-cnt.data > cnt.lt
+
+# This will extract both molecules and save them as separate .LT files.
+# (We can include these files later when preparing new simulations.)
diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step2_run_moltemplate.sh b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step2_run_moltemplate.sh
new file mode 100755
index 0000000000..c99d4b9729
--- /dev/null
+++ b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step2_run_moltemplate.sh
@@ -0,0 +1,18 @@
+# --- Running Moltemplate ---
+#  -- Prerequisites: --
+# The "system.lt" moltemplate file links to other ".lt" files
+# files you hopefully have created earlier when you ran "ltemplify.py:
+#    cnad.lt and cnt.lt
+# If not, carry out the instructions in "README_run_ltemplify.sh".
+
+moltemplate.sh system.lt
+
+# This will generate various files with names ending in *.in* and *.data. 
+# These files are the input files directly read by LAMMPS.
+
+# Optional:
+# The "./output_ttree/" directory is full of temporary files generated by 
+# moltemplate.  They can be useful for debugging, but are usually thrown away.
+
+rm -rf output_ttree/
+
diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step3_run_lammps.sh b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step3_run_lammps.sh
new file mode 100755
index 0000000000..813c406c0e
--- /dev/null
+++ b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step3_run_lammps.sh
@@ -0,0 +1,16 @@
+# --- Running LAMMPS ---
+#  -- Prerequisites: --
+# The "run.in.nvt" LAMMPS input script links to the input 
+# scripts and data files you hopefully have created earlier 
+# with moltemplate.sh:
+#   system.in.init, system.in.settings, system.data
+# If not, carry out the instructions in "README_run_moltemplate.sh".
+#
+#  -- Instructions: --
+# If "lmp_linux" is the name of the command you use to invoke lammps,
+# then you would run lammps this way:
+
+lmp_linux -i run.in.nvt
+
+# NOTE: BECAUSE ALL OF THE ORIGINAL FORCE FIELD PARAMETERS WERE INTENTIONALLY
+#       REMOVED, THE SYSTEM WILL MOVE IN A VERY UNREALISTIC WAY.
diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_visualize.txt b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_visualize.txt
new file mode 100644
index 0000000000..3b9be3e9c3
--- /dev/null
+++ b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_visualize.txt
@@ -0,0 +1,50 @@
+
+ ------- To view the trajectory in VMD --------
+
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.  
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu  Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+   topo readlammpsdata system.data full
+   animate write psf system.psf
+
+
+Later, to Load a trajectory in VMD:
+  Start VMD
+  Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+  (Don't close the window yet.)
+ -Browse to select the trajectory file.
+  If necessary, for "file type" select: "LAMMPS Trajectory"
+  Load it
+
+-----  Wrap the coordinates to the unit cell
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu  Extensions->Tk Console
+d) Enter:
+
+    DISCLAIMER: I'M NOT SURE THESE COMMANDS ARE CORRECT.
+                LOOKUP "pbctools" FOR DETAILS.
+
+    pbc wrap -compound res -all
+    pbc box
+
+3) Optional: If you like, change the atom types in the PSF file so 
+   that VMD recognizes the atom types, use something like:
+
+sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
+sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
+sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
+
+(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.data b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.data
new file mode 100644
index 0000000000..1f18ff4aef
--- /dev/null
+++ b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.data
@@ -0,0 +1,1157 @@
+Created by Aysun Itai and modified by Andrew Jewett
+NOTE: This file has been extensively modified.
+Only the bond connectivity and atomic positions are accurate.  
+
+          101  atoms
+          134  bonds
+          252  angles
+          457  dihedrals
+           0  impropers
+
+           16  atom types
+           24  bond types
+           50 angle types
+           78 dihedral types
+           0  improper types
+
+      0       50 xlo xhi
+      0       50 ylo yhi
+      0       50 zlo zhi
+
+Masses
+
+       1      10.0
+       2      10.0  # atom type names often appear
+       3      10.0  # in the comments follwing
+       4      10.0  # each line in the Masses section
+       5      10.0
+       6      10.0
+       7      10.0
+       8      10.0
+       9      10.0
+       10     10.0
+       11     10.0
+       12     10.0
+       13     10.0
+       14     10.0
+       15     10.0
+       16     10.0
+
+Atoms
+
+1  2 1 0.000000 12.345  10.000   4.328
+2  2 1 0.000000 12.031  11.173   5.037
+3  2 1 0.000000 12.031  11.173   6.455
+4  2 1 0.000000 11.173  12.031   7.164
+5  2 1 0.000000 11.173  12.031   4.328
+6  2 1 0.000000 10.000  12.345   5.037
+7  2 1 0.000000 10.000  12.345   6.455
+8  2 1 0.000000  8.827  12.031   7.164
+9  2 1 0.000000  8.827  12.031   4.328
+10 2 1 0.000000  7.969  11.173   5.037
+11 2 1 0.000000  7.969  11.173   6.455
+12 2 1 0.000000  7.655  10.000   7.164
+13 2 1 0.000000  7.655  10.000   4.328
+14 2 1 0.000000  7.969   8.827   5.037
+15 2 1 0.000000  7.969   8.827   6.455
+16 2 1 0.000000  8.827   7.969   7.164
+17 2 1 0.000000  8.827   7.969   4.328
+18 2 1 0.000000 10.000   7.655   5.037
+19 2 1 0.000000 10.000   7.655   6.455
+20 2 1 0.000000 11.173   7.969   7.164
+21 2 1 0.000000 11.173   7.969   4.328
+22 2 1 0.000000 12.031   8.827   5.037
+23 2 1 0.000000 12.031   8.827   6.455
+24 2 1 0.000000 12.345  10.000   7.164
+25 2 1 0.000000 12.345  10.000   8.582
+26 2 1 0.000000 12.031  11.173   9.291
+27 2 1 0.000000 12.031  11.173  10.709
+28 2 1 0.000000 11.173  12.031  11.418
+29 2 1 0.000000 11.173  12.031   8.582
+30 2 1 0.000000 10.000  12.345   9.291
+31 2 1 0.000000 10.000  12.345  10.709
+32 2 1 0.000000  8.827  12.031  11.418
+33 2 1 0.000000  8.827  12.031   8.582
+34 2 1 0.000000  7.969  11.173   9.291
+35 2 1 0.000000  7.969  11.173  10.709
+36 2 1 0.000000  7.655  10.000  11.418
+37 2 1 0.000000  7.655  10.000   8.582
+38 2 1 0.000000  7.969   8.827   9.291
+39 2 1 0.000000  7.969   8.827  10.709
+40 2 1 0.000000  8.827   7.969  11.418
+41 2 1 0.000000  8.827   7.969   8.582
+42 2 1 0.000000 10.000   7.655   9.291
+43 2 1 0.000000 10.000   7.655  10.709
+44 2 1 0.000000 11.173   7.969  11.418
+45 2 1 0.000000 11.173   7.969   8.582
+46 2 1 0.000000 12.031   8.827   9.291
+47 2 1 0.000000 12.031   8.827  10.709
+48 2 1 0.000000 12.345  10.000  11.418
+49 2 1 0.000000 12.345  10.000  12.836
+50 2 1 0.000000 12.031  11.173  13.545
+51 2 1 0.000000 12.031  11.173  14.963
+52 2 1 0.000000 11.173  12.031  15.672
+53 2 1 0.000000 11.173  12.031  12.836
+54 2 1 0.000000 10.000  12.345  13.545
+55 2 1 0.000000 10.000  12.345  14.963
+56 2 1 0.000000  8.827  12.031  15.672
+57 2 1 0.000000  8.827  12.031  12.836
+58 2 1 0.000000  7.969  11.173  13.545
+59 2 1 0.000000  7.969  11.173  14.963
+60 2 1 0.000000  7.655  10.000  15.672
+61 2 1 0.000000  7.655  10.000  12.836
+62 2 1 0.000000  7.969   8.827  13.545
+63 2 1 0.000000  7.969   8.827  14.963
+64 2 1 0.000000  8.827   7.969  15.672
+65 2 1 0.000000  8.827   7.969  12.836
+66 2 1 0.000000 10.000   7.655  13.545
+67 2 1 0.000000 10.000   7.655  14.963
+68 2 1 0.000000 11.173   7.969  15.672
+69 2 1 0.000000 11.173   7.969  12.836
+70 2 1 0.000000 12.031   8.827  13.545
+71 2 1 0.000000 12.031   8.827  14.963
+72 2 1 0.000000 12.345  10.000  15.672
+73  1   9  -0.18 -3.365   0.678  1.133  
+74  1   4   0.09 -2.854   1.624  1.417  
+75  1   4   0.09 -4.302    0.58  1.719  
+76  1   9  -0.09 -1.647  -0.716  0.047  
+77  1   4   0.09 -1.451  -1.802  -0.11  
+78  1   10  -0.18 -2.425  -0.518  1.369 
+79  1   5   0.09 -1.756  -0.365   2.24  
+80  1   5   0.09 -3.037  -1.427  1.561  
+81  1  11  -0.09 -3.628    0.67 -0.366  
+82  1   4   0.09 -3.892   1.592 -0.905  
+83  1   10  -0.18 -4.015  -0.644 -0.985 
+84  1   5   0.09 -4.264  -1.466 -0.292  
+85  1   5   0.09  -4.56  -0.575 -1.945  
+86  1  12  -0.09 -2.584  -0.196 -1.019  
+87  1   4   0.09 -2.203   0.152 -1.987  
+88  1   8   0.28  1.737   0.629 -0.049  
+89  1  16  -0.71  1.009   1.811 -0.085  
+90  1   7   0.34 -0.238   1.412 -0.066  
+91  1   3   0.12 -1.102   2.079 -0.079  
+92  1  14  -0.05 -0.385   0.043 -0.026  
+93  1  15  -0.74  3.524  -0.923  0.002  
+94  1   7    0.5   2.59  -1.876  0.037  
+95  1   3   0.13   2.97  -2.901  0.072  
+96  1  15  -0.75  1.258   -1.76  0.035  
+97  1   8   0.43  0.895  -0.468  -0.01  
+98  1   6   0.46  3.123    0.37 -0.042  
+99  1  13  -0.77  4.058   1.336 -0.077  
+100 1   2   0.38  5.012   1.052 -0.068  
+101 1   2   0.38  3.805   2.299 -0.107
+    
+
+Bond Coeffs
+
+   1      2.0      1.4
+   2      2.0      1.4     # comments can appear
+   3      2.0      1.4     # at the end of lines
+   4      2.0      1.4     # in each data file section
+   5      2.0      1.1
+   6      2.0      1.4
+   7      2.0      1.4
+   8      2.0      1.4
+   9      2.0      1.4
+   10     2.0      1.4
+   11     2.0      1.4
+   12     2.0      1.4
+   13     2.0      1.4
+   14     2.0      1.4
+   15     2.0      1.4
+   16     2.0      1.1
+   17     2.0      1.4
+   18     2.0      1.4
+   19     2.0      1.1
+   20     2.0      1.4
+   21     2.0      1.4
+   22     2.0      1.1
+   23     2.0      1.1
+   24     2.0      1.1
+
+Bonds
+
+1 1 1 2    # descriptive comments can 
+2 1 1 22   # appear at the end of lines
+3 1 2 3    # in each data file section
+4 1 2 5    # (removed from this file)
+5 1 3 24
+6 1 3 4
+7 1 4 7
+8 1 4 29
+9 1 5 6
+10 1 6 7
+11 1 6 9
+12 1 7 8
+13 1 8 33
+14 1 8 11
+15 1 9 10
+16 1 10 13
+17 1 10 11
+18 1 11 12
+19 1 12 15
+20 1 12 37
+21 1 13 14
+22 1 14 17
+23 1 14 15
+24 1 15 16
+25 1 16 19
+26 1 16 41
+27 1 17 18
+28 1 18 21
+29 1 18 19
+30 1 19 20
+31 1 20 23
+32 1 20 45
+33 1 21 22
+34 1 22 23
+35 1 23 24
+36 1 24 25
+37 1 25 26
+38 1 25 46
+39 1 26 27
+40 1 26 29
+41 1 27 48
+42 1 27 28
+43 1 28 31
+44 1 28 53
+45 1 29 30
+46 1 30 31
+47 1 30 33
+48 1 31 32
+49 1 32 57
+50 1 32 35
+51 1 33 34
+52 1 34 37
+53 1 34 35
+54 1 35 36
+55 1 36 39
+56 1 36 61
+57 1 37 38
+58 1 38 41
+59 1 38 39
+60 1 39 40
+61 1 40 43
+62 1 40 65
+63 1 41 42
+64 1 42 45
+65 1 42 43
+66 1 43 44
+67 1 44 47
+68 1 44 69
+69 1 45 46
+70 1 46 47
+71 1 47 48
+72 1 48 49
+73 1 49 50
+74 1 49 70
+75 1 50 51
+76 1 50 53
+77 1 51 72
+78 1 51 52
+79 1 52 55
+80 1 53 54
+81 1 54 55
+82 1 54 57
+83 1 55 56
+84 1 56 59
+85 1 57 58
+86 1 58 61
+87 1 58 59
+88 1 59 60
+89 1 60 63
+90 1 61 62
+91 1 62 65
+92 1 62 63
+93 1 63 64
+94 1 64 67
+95 1 65 66
+96 1 66 69
+97 1 66 67
+98 1 67 68
+99 1 68 71
+100 1 69 70
+101 1 70 71
+102 1 71 72
+103 13 73  81
+104 19 73  74
+105 19 73  75
+106 18 76  78
+107 19 76  77
+108 20 76  92
+109 18 78  73
+110 23 78  79
+111 23 78  80
+112 14 81  86
+113 15 81  83
+114 16 81  82
+115 21 83  86
+116 23 83  84
+117 23 83  85
+118 17 86  76
+119 22 86  87
+120 12 88  89
+121  8 89  90
+122  5 90  91
+123 10 92  97
+124  6 92  90
+125  4 93  98
+126  7 94  93
+127  5 94  95
+128  7 94  96
+129 11 97  96
+130  9 97  88
+131  3 98  99
+132  2 98  88
+133 24 99 100
+134 24 99 101
+
+     
+Angle Coeffs
+
+     1         0      120.0    0   2.0 
+     2         0      120.0    0   2.0      # comments can appear
+     3         0      120.0    0   2.0      # at the end of lines
+     4         0      120.0    0   2.0      # in each data file section   
+     5         0      120.0    0   2.0    
+     6         0      120.0    0   2.0    
+     7         0      120.0    0   2.0    
+     8         0      120.0    0   2.0    
+     9         0      120.0    0   2.0    
+     10        0      120.0    0   2.0    
+     11        0      120.0    0   2.0    
+     12        0      120.0    0   2.0    
+     13        0      120.0    0   2.0    
+     14        0      120.0    0   2.0    
+     15        0      120.0    0   2.0    
+     16        0      120.0    0   2.0    
+     17        0      120.0    0   2.0    
+     18        0      120.0    0   2.0   
+     19        0       60.0    0   2.0   
+     20        0      120.0    0   2.0    
+     21        0       60.0    0   2.0   
+     22        0      120.0    0   2.0   
+     23        0      120.0    0   2.0   
+     24        0      120.0    0   2.0    
+     25        0      120.0    0   2.0    
+     26        0      120.0    0   2.0    
+     27        0      120.0    0   2.0    
+     28        0      120.0    0   2.0   
+     29        0      120.0    0   2.0   
+     30        0       60.0    0   2.0    
+     31        0      120.0    0   2.0    
+     32        0       90.0    0   2.0    
+     33        0      120.0    0   2.0    
+     34        0      120.0    0   2.0    
+     35        0      120.0    0   2.0   
+     36        0      120.0    0   2.0   
+     37        0      120.0    0   2.0   
+     38        0      120.0    0   2.0   
+     39        0      120.0    0   2.0   
+     40        0      120.0    0   2.0    
+     41        0      120.0    0   2.0   
+     42        0      120.0    0   2.0   
+     43        0      120.0    0   2.0   
+     44        0      120.0    0   2.0   
+     45        0      120.0    0   2.0   
+     46        0      120.0    0   2.0   
+     47        0      120.0    0   2.0   
+     48        0      120.0    0   2.0   
+     49        0      120.0    0   2.0   
+     50        0      120.0    0   2.0   
+
+Angles
+
+1  1 2 1 22
+2  1 1 2 3      # comments can appear
+3  1 1 2 5      # at the end of lines
+4  1 3 2 5      # in each data file section   
+5  1 2 3 24
+6  1 2 3 4
+7  1 4 3 24
+8  1 3 4 7
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+
+Dihedral Coeffs
+
+    1          0.0          2        180        1 
+    2          0.0          2        180        1    # comments can appear
+    3          0.0          2        180        1    # at the end of lines
+    4          0.0          2        180        1    # in each data file section
+    5          0.0          2        180        1  
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+
+Dihedrals
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diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.in b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.in
new file mode 100644
index 0000000000..64eef828da
--- /dev/null
+++ b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.in
@@ -0,0 +1,49 @@
+#Created by Aysun Itai and modified by Andrew Jewett
+# NOTE: This file has been extensively modified.
+# Only the bond connectivity and atomic positions are accurate.  
+
+units   real
+
+neigh_modify    delay 2 every 1
+
+atom_style      full
+bond_style      harmonic
+angle_style     charmm
+dihedral_style  charmm
+pair_style lj/charmm/coul/charmm 8.0 10.0
+pair_modify     mix arithmetic
+
+read_data       cnad-cnt.data
+
+pair_coeff    1   1     0.02   4.0
+pair_coeff    2   2     0.02   1.0   # atoms will not interact sterically
+pair_coeff    3   3     0.02   2.0   # in this version of the file.
+pair_coeff    4   4     0.02   2.0   # (All pair forces and atom names removed)
+pair_coeff    5   5     0.02   2.0
+pair_coeff    6   6     0.02   3.0
+pair_coeff    7   7     0.02   3.0
+pair_coeff    8   8     0.02   3.0
+pair_coeff    9   9     0.02   4.0
+pair_coeff    10  10    0.02   4.0
+pair_coeff    11  11    0.02   4.0
+pair_coeff    12  12    0.02   4.0
+pair_coeff    13  13    0.02   3.0
+pair_coeff    14  14    0.02   3.0
+pair_coeff    15  15    0.02   3.0
+pair_coeff    16  16    0.02   3.0
+  
+group cnt type 1
+group cnad type 2-16
+
+displace_atoms cnad move 0 -7 0 units box
+special_bonds   charmm
+
+velocity        all create 0.0 54321 dist uniform
+
+thermo          1
+thermo_style    multi
+timestep        0.005
+
+dump            1 all atom 10 cnad-cnt.dump
+
+run             20000
diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/cnad-cnt_after_rotate_copy.jpg b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/cnad-cnt_after_rotate_copy.jpg
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diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/cnt.jpg b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/cnt.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..3489773adb004e02d7ebe141367143261fdda592
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diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/for_visualization/psf_file_created_by_topotools/cnad-cnt_after_rotate_and_copy.psf b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/for_visualization/psf_file_created_by_topotools/cnad-cnt_after_rotate_and_copy.psf
new file mode 100644
index 0000000000..7b2b066767
--- /dev/null
+++ b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/for_visualization/psf_file_created_by_topotools/cnad-cnt_after_rotate_and_copy.psf
@@ -0,0 +1,598 @@
+PSF
+
+       1 !NTITLE
+ REMARKS VMD generated structure x-plor psf file
+
+     130 !NATOM
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+      76      2         9    9     -0.090000       10.0000           0
+      77      2         4    4      0.090000       10.0000           0
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+      80      2         5    5      0.090000       10.0000           0
+      81      2         11   11    -0.090000       10.0000           0
+      82      2         4    4      0.090000       10.0000           0
+      83      2         10   10    -0.180000       10.0000           0
+      84      2         5    5      0.090000       10.0000           0
+      85      2         5    5      0.090000       10.0000           0
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+      88      2         8    8      0.280000       10.0000           0
+      89      2         16   16    -0.710000       10.0000           0
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+      91      2         3    3      0.120000       10.0000           0
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+     130      3         2    2      0.380000       10.0000           0
+
+     166 !NBOND: bonds
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+
+     312 !NTHETA: angles
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+      94      96      97      90      92      97      98      99     101
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+      93      98      99      88      98      99     100      99     101
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+     102     107     109     102     107     108     103     102     104
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+     105     115     112     105     115     110     105     107     109
+     105     107     108     102     107     105     106     105     121
+     107     105     121     106     105     107     104     102     107
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+     110     112     113     110     112     115     104     102     110
+     103     102     110     112     115     116     111     110     112
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+     117     126     121     121     126     125     118     119     121
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+     127     128     129     126     117     127     118     117     127
+     122     127     128     117     127     128     129     128     130
+
+     554 !NPHI: dihedrals
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+      67      66      69      44      67      66      69      70
+      65      66      67      64      65      66      67      68
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+      64      67      68      71      66      67      68      71
+      67      68      71      70      67      68      71      72
+      44      69      70      49      44      69      70      71
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+      94      93      98      99      98      93      94      95
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+      98      93      94      96     102     110     115     105
+     102     110     115     112     102     110     115     116
+     102     110     112     115     102     110     112     113
+     102     110     112     114     115     105     107     102
+     106     105     107     102     121     105     107     102
+     103     102     107     105     103     102     107     108
+     103     102     107     109     103     102     110     115
+     103     102     110     112     103     102     110     111
+     104     102     107     105     104     102     107     108
+     104     102     107     109     104     102     110     115
+     104     102     110     112     104     102     110     111
+     105     121     126     125     105     121     126     117
+     120     119     121     105     118     119     121     105
+     112     110     115     105     111     110     115     105
+     110     112     115     105     113     112     115     105
+     114     112     115     105     110     102     107     105
+     106     105     115     110     106     105     115     112
+     106     105     115     116     106     105     107     108
+     106     105     107     109     106     105     121     126
+     106     105     121     119     107     105     115     110
+     107     105     115     112     107     105     115     116
+     107     105     121     126     107     105     121     119
+     107     102     110     115     107     102     110     112
+     107     102     110     111     115     105     107     108
+     121     105     107     108     110     102     107     108
+     115     105     107     109     121     105     107     109
+     110     102     107     109     121     105     115     110
+     113     112     115     110     114     112     115     110
+     110     112     115     116     111     110     115     112
+     111     110     115     116     111     110     112     115
+     111     110     112     113     111     110     112     114
+     121     105     115     112     112     110     115     116
+     115     110     112     113     113     112     115     116
+     115     110     112     114     114     112     115     116
+     115     105     121     126     115     105     121     119
+     121     105     115     116     117     127     128     129
+     117     127     128     130     123     122     127     117
+     119     121     126     117     123     125     126     117
+     117     118     119     121     117     118     119     120
+     118     119     121     126     118     117     127     128
+     118     117     127     122     118     117     126     121
+     118     117     126     125     119     121     126     125
+     127     117     118     119     126     117     118     119
+     120     119     121     126     123     125     126     121
+     127     117     126     121     122     127     128     129
+     122     127     128     130     126     117     127     122
+     122     123     125     126     123     122     127     128
+     127     122     123     124     124     123     125     126
+     127     117     126     125     127     122     123     125
+
+       0 !NIMPHI: impropers
+
+
+       0 !NDON: donors
+
+
+       0 !NACC: acceptors
+
+
+       0 !NNB
+
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0
+
+       1       0 !NGRP
+       0       0       0
+
diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/for_visualization/psf_file_created_by_topotools/cnad-cnt_orig.psf b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/for_visualization/psf_file_created_by_topotools/cnad-cnt_orig.psf
new file mode 100644
index 0000000000..cb8d7eda97
--- /dev/null
+++ b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/for_visualization/psf_file_created_by_topotools/cnad-cnt_orig.psf
@@ -0,0 +1,489 @@
+PSF
+
+       1 !NTITLE
+ REMARKS VMD generated structure x-plor psf file
+
+     101 !NATOM
+       1      2         1    1      0.000000       10.0000           0
+       2      2         1    1      0.000000       10.0000           0
+       3      2         1    1      0.000000       10.0000           0
+       4      2         1    1      0.000000       10.0000           0
+       5      2         1    1      0.000000       10.0000           0
+       6      2         1    1      0.000000       10.0000           0
+       7      2         1    1      0.000000       10.0000           0
+       8      2         1    1      0.000000       10.0000           0
+       9      2         1    1      0.000000       10.0000           0
+      10      2         1    1      0.000000       10.0000           0
+      11      2         1    1      0.000000       10.0000           0
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+      13      2         1    1      0.000000       10.0000           0
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+      15      2         1    1      0.000000       10.0000           0
+      16      2         1    1      0.000000       10.0000           0
+      17      2         1    1      0.000000       10.0000           0
+      18      2         1    1      0.000000       10.0000           0
+      19      2         1    1      0.000000       10.0000           0
+      20      2         1    1      0.000000       10.0000           0
+      21      2         1    1      0.000000       10.0000           0
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+      32      2         1    1      0.000000       10.0000           0
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+      39      2         1    1      0.000000       10.0000           0
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+      41      2         1    1      0.000000       10.0000           0
+      42      2         1    1      0.000000       10.0000           0
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+      52      2         1    1      0.000000       10.0000           0
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+      56      2         1    1      0.000000       10.0000           0
+      57      2         1    1      0.000000       10.0000           0
+      58      2         1    1      0.000000       10.0000           0
+      59      2         1    1      0.000000       10.0000           0
+      60      2         1    1      0.000000       10.0000           0
+      61      2         1    1      0.000000       10.0000           0
+      62      2         1    1      0.000000       10.0000           0
+      63      2         1    1      0.000000       10.0000           0
+      64      2         1    1      0.000000       10.0000           0
+      65      2         1    1      0.000000       10.0000           0
+      66      2         1    1      0.000000       10.0000           0
+      67      2         1    1      0.000000       10.0000           0
+      68      2         1    1      0.000000       10.0000           0
+      69      2         1    1      0.000000       10.0000           0
+      70      2         1    1      0.000000       10.0000           0
+      71      2         1    1      0.000000       10.0000           0
+      72      2         1    1      0.000000       10.0000           0
+      73      1         9    9     -0.180000       10.0000           0
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+      75      1         4    4      0.090000       10.0000           0
+      76      1         9    9     -0.090000       10.0000           0
+      77      1         4    4      0.090000       10.0000           0
+      78      1         10   10    -0.180000       10.0000           0
+      79      1         5    5      0.090000       10.0000           0
+      80      1         5    5      0.090000       10.0000           0
+      81      1         11   11    -0.090000       10.0000           0
+      82      1         4    4      0.090000       10.0000           0
+      83      1         10   10    -0.180000       10.0000           0
+      84      1         5    5      0.090000       10.0000           0
+      85      1         5    5      0.090000       10.0000           0
+      86      1         12   12    -0.090000       10.0000           0
+      87      1         4    4      0.090000       10.0000           0
+      88      1         8    8      0.280000       10.0000           0
+      89      1         16   16    -0.710000       10.0000           0
+      90      1         7    7      0.340000       10.0000           0
+      91      1         3    3      0.120000       10.0000           0
+      92      1         14   14    -0.050000       10.0000           0
+      93      1         15   15    -0.740000       10.0000           0
+      94      1         7    7      0.500000       10.0000           0
+      95      1         3    3      0.130000       10.0000           0
+      96      1         15   15    -0.750000       10.0000           0
+      97      1         8    8      0.430000       10.0000           0
+      98      1         6    6      0.460000       10.0000           0
+      99      1         13   13    -0.770000       10.0000           0
+     100      1         2    2      0.380000       10.0000           0
+     101      1         2    2      0.380000       10.0000           0
+
+     134 !NBOND: bonds
+       1       2       1      22       2       3       2       5
+       3      24       3       4       4       7       4      29
+       5       6       6       7       6       9       7       8
+       8      33       8      11       9      10      10      13
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+      21      22      22      23      23      24      24      25
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+      32      57      32      35      33      34      34      37
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+      37      38      38      41      38      39      39      40
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+      81      86      81      83      81      82      83      86
+      83      84      83      85      86      87      88      89
+      88      97      88      98      89      90      90      91
+      90      92      92      97      93      98      93      94
+      94      95      94      96      96      97      98      99
+      99     100      99     101
+
+     252 !NTHETA: angles
+       2       1      22       1       2       3       1       2       5
+       3       2       5       2       3      24       2       3       4
+       4       3      24       3       4       7       3       4      29
+       7       4      29       2       5       6       5       6       7
+       5       6       9       7       6       9       4       7       6
+       4       7       8       6       7       8       7       8      33
+       7       8      11      11       8      33       6       9      10
+       9      10      13       9      10      11      11      10      13
+       8      11      10       8      11      12      10      11      12
+      11      12      15      11      12      37      15      12      37
+      10      13      14      13      14      17      13      14      15
+      15      14      17      12      15      14      12      15      16
+      14      15      16      15      16      19      15      16      41
+      19      16      41      14      17      18      17      18      21
+      17      18      19      19      18      21      16      19      18
+      16      19      20      18      19      20      19      20      23
+      19      20      45      23      20      45      18      21      22
+       1      22      21       1      22      23      21      22      23
+      20      23      22      20      23      24      22      23      24
+       3      24      23       3      24      25      23      24      25
+      24      25      26      24      25      46      26      25      46
+      25      26      27      25      26      29      27      26      29
+      26      27      48      26      27      28      28      27      48
+      27      28      31      27      28      53      31      28      53
+       4      29      26       4      29      30      26      29      30
+      29      30      31      29      30      33      31      30      33
+      28      31      30      28      31      32      30      31      32
+      31      32      57      31      32      35      35      32      57
+       8      33      30       8      33      34      30      33      34
+      33      34      37      33      34      35      35      34      37
+      32      35      34      32      35      36      34      35      36
+      35      36      39      35      36      61      39      36      61
+      12      37      34      12      37      38      34      37      38
+      37      38      41      37      38      39      39      38      41
+      36      39      38      36      39      40      38      39      40
+      39      40      43      39      40      65      43      40      65
+      16      41      38      16      41      42      38      41      42
+      41      42      45      41      42      43      43      42      45
+      40      43      42      40      43      44      42      43      44
+      43      44      47      43      44      69      47      44      69
+      20      45      42      20      45      46      42      45      46
+      25      46      45      25      46      47      45      46      47
+      44      47      46      44      47      48      46      47      48
+      27      48      47      27      48      49      47      48      49
+      48      49      50      48      49      70      50      49      70
+      49      50      51      49      50      53      51      50      53
+      50      51      72      50      51      52      52      51      72
+      51      52      55      28      53      50      28      53      54
+      50      53      54      53      54      55      53      54      57
+      55      54      57      52      55      54      52      55      56
+      54      55      56      55      56      59      32      57      54
+      32      57      58      54      57      58      57      58      61
+      57      58      59      59      58      61      56      59      58
+      56      59      60      58      59      60      59      60      63
+      36      61      58      36      61      62      58      61      62
+      61      62      65      61      62      63      63      62      65
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+      62      65      66      65      66      69      65      66      67
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+      44      69      70      66      69      70      49      70      69
+      49      70      71      69      70      71      68      71      70
+      68      71      72      70      71      72      51      72      71
+      73      81      82      73      81      83      73      81      86
+      73      78      80      73      78      79      74      73      75
+      76      92      90      76      92      97      76      86      87
+      76      86      83      76      86      81      76      78      80
+      76      78      79      73      78      76      77      76      92
+      78      76      92      77      76      78      75      73      78
+      74      73      78      78      73      81      79      78      80
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+      74      73      81      83      86      87      82      81      83
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+      94      93      98      95      94      96      88      97      96
+      94      96      97      90      92      97      98      99     101
+      98      99     100      97      88      98      89      88      98
+      93      98      99      88      98      99     100      99     101
+
+     457 !NPHI: dihedrals
+      22       1       2       3      22       1       2       5
+       2       1      22      21       2       1      22      23
+       1       2       3      24       1       2       3       4
+       5       2       3      24       5       2       3       4
+       1       2       5       6       3       2       5       6
+       2       3      24      23       2       3      24      25
+       4       3      24      23       4       3      24      25
+       2       3       4       7       2       3       4      29
+      24       3       4       7      24       3       4      29
+       3       4       7       6       3       4       7       8
+      29       4       7       6      29       4       7       8
+       3       4      29      26       3       4      29      30
+       7       4      29      26       7       4      29      30
+       2       5       6       7       2       5       6       9
+       5       6       7       4       5       6       7       8
+       9       6       7       4       9       6       7       8
+       5       6       9      10       7       6       9      10
+       4       7       8      33       4       7       8      11
+       6       7       8      33       6       7       8      11
+       7       8      33      30       7       8      33      34
+      11       8      33      30      11       8      33      34
+       7       8      11      10       7       8      11      12
+      33       8      11      10      33       8      11      12
+       6       9      10      13       6       9      10      11
+       9      10      13      14      11      10      13      14
+       9      10      11       8       9      10      11      12
+      13      10      11       8      13      10      11      12
+       8      11      12      15       8      11      12      37
+      10      11      12      15      10      11      12      37
+      11      12      15      14      11      12      15      16
+      37      12      15      14      37      12      15      16
+      11      12      37      34      11      12      37      38
+      15      12      37      34      15      12      37      38
+      10      13      14      17      10      13      14      15
+      13      14      17      18      15      14      17      18
+      13      14      15      12      13      14      15      16
+      17      14      15      12      17      14      15      16
+      12      15      16      19      12      15      16      41
+      14      15      16      19      14      15      16      41
+      15      16      19      18      15      16      19      20
+      41      16      19      18      41      16      19      20
+      15      16      41      38      15      16      41      42
+      19      16      41      38      19      16      41      42
+      14      17      18      21      14      17      18      19
+      17      18      21      22      19      18      21      22
+      17      18      19      16      17      18      19      20
+      21      18      19      16      21      18      19      20
+      16      19      20      23      16      19      20      45
+      18      19      20      23      18      19      20      45
+      19      20      23      22      19      20      23      24
+      45      20      23      22      45      20      23      24
+      19      20      45      42      19      20      45      46
+      23      20      45      42      23      20      45      46
+      18      21      22       1      18      21      22      23
+       1      22      23      20       1      22      23      24
+      21      22      23      20      21      22      23      24
+      20      23      24       3      20      23      24      25
+      22      23      24       3      22      23      24      25
+       3      24      25      26       3      24      25      46
+      23      24      25      26      23      24      25      46
+      24      25      26      27      24      25      26      29
+      46      25      26      27      46      25      26      29
+      24      25      46      45      24      25      46      47
+      26      25      46      45      26      25      46      47
+      25      26      27      48      25      26      27      28
+      29      26      27      48      29      26      27      28
+      25      26      29       4      25      26      29      30
+      27      26      29       4      27      26      29      30
+      26      27      48      47      26      27      48      49
+      28      27      48      47      28      27      48      49
+      26      27      28      31      26      27      28      53
+      48      27      28      31      48      27      28      53
+      27      28      31      30      27      28      31      32
+      53      28      31      30      53      28      31      32
+      27      28      53      50      27      28      53      54
+      31      28      53      50      31      28      53      54
+       4      29      30      31       4      29      30      33
+      26      29      30      31      26      29      30      33
+      29      30      31      28      29      30      31      32
+      33      30      31      28      33      30      31      32
+      29      30      33       8      29      30      33      34
+      31      30      33       8      31      30      33      34
+      28      31      32      57      28      31      32      35
+      30      31      32      57      30      31      32      35
+      31      32      57      54      31      32      57      58
+      35      32      57      54      35      32      57      58
+      31      32      35      34      31      32      35      36
+      57      32      35      34      57      32      35      36
+       8      33      34      37       8      33      34      35
+      30      33      34      37      30      33      34      35
+      33      34      37      12      33      34      37      38
+      35      34      37      12      35      34      37      38
+      33      34      35      32      33      34      35      36
+      37      34      35      32      37      34      35      36
+      32      35      36      39      32      35      36      61
+      34      35      36      39      34      35      36      61
+      35      36      39      38      35      36      39      40
+      61      36      39      38      61      36      39      40
+      35      36      61      58      35      36      61      62
+      39      36      61      58      39      36      61      62
+      12      37      38      41      12      37      38      39
+      34      37      38      41      34      37      38      39
+      37      38      41      16      37      38      41      42
+      39      38      41      16      39      38      41      42
+      37      38      39      36      37      38      39      40
+      41      38      39      36      41      38      39      40
+      36      39      40      43      36      39      40      65
+      38      39      40      43      38      39      40      65
+      39      40      43      42      39      40      43      44
+      65      40      43      42      65      40      43      44
+      39      40      65      62      39      40      65      66
+      43      40      65      62      43      40      65      66
+      16      41      42      45      16      41      42      43
+      38      41      42      45      38      41      42      43
+      41      42      45      20      41      42      45      46
+      43      42      45      20      43      42      45      46
+      41      42      43      40      41      42      43      44
+      45      42      43      40      45      42      43      44
+      40      43      44      47      40      43      44      69
+      42      43      44      47      42      43      44      69
+      43      44      47      46      43      44      47      48
+      69      44      47      46      69      44      47      48
+      43      44      69      66      43      44      69      70
+      47      44      69      66      47      44      69      70
+      20      45      46      25      20      45      46      47
+      42      45      46      25      42      45      46      47
+      25      46      47      44      25      46      47      48
+      45      46      47      44      45      46      47      48
+      44      47      48      27      44      47      48      49
+      46      47      48      27      46      47      48      49
+      27      48      49      50      27      48      49      70
+      47      48      49      50      47      48      49      70
+      48      49      50      51      48      49      50      53
+      70      49      50      51      70      49      50      53
+      48      49      70      69      48      49      70      71
+      50      49      70      69      50      49      70      71
+      49      50      51      72      49      50      51      52
+      53      50      51      72      53      50      51      52
+      49      50      53      28      49      50      53      54
+      51      50      53      28      51      50      53      54
+      50      51      72      71      52      51      72      71
+      50      51      52      55      72      51      52      55
+      51      52      55      54      51      52      55      56
+      28      53      54      55      28      53      54      57
+      50      53      54      55      50      53      54      57
+      53      54      55      52      53      54      55      56
+      57      54      55      52      57      54      55      56
+      53      54      57      32      53      54      57      58
+      55      54      57      32      55      54      57      58
+      52      55      56      59      54      55      56      59
+      55      56      59      58      55      56      59      60
+      32      57      58      61      32      57      58      59
+      54      57      58      61      54      57      58      59
+      57      58      61      36      57      58      61      62
+      59      58      61      36      59      58      61      62
+      57      58      59      56      57      58      59      60
+      61      58      59      56      61      58      59      60
+      56      59      60      63      58      59      60      63
+      59      60      63      62      59      60      63      64
+      36      61      62      65      36      61      62      63
+      58      61      62      65      58      61      62      63
+      61      62      65      40      61      62      65      66
+      63      62      65      40      63      62      65      66
+      61      62      63      60      61      62      63      64
+      65      62      63      60      65      62      63      64
+      60      63      64      67      62      63      64      67
+      63      64      67      66      63      64      67      68
+      40      65      66      69      40      65      66      67
+      62      65      66      69      62      65      66      67
+      65      66      69      44      65      66      69      70
+      67      66      69      44      67      66      69      70
+      65      66      67      64      65      66      67      68
+      69      66      67      64      69      66      67      68
+      64      67      68      71      66      67      68      71
+      67      68      71      70      67      68      71      72
+      44      69      70      49      44      69      70      71
+      66      69      70      49      66      69      70      71
+      49      70      71      68      49      70      71      72
+      69      70      71      68      69      70      71      72
+      68      71      72      51      70      71      72      51
+      73      81      86      76      73      81      86      83
+      73      81      86      87      73      81      83      86
+      73      81      83      84      73      81      83      85
+      86      76      78      73      77      76      78      73
+      92      76      78      73      74      73      78      76
+      74      73      78      79      74      73      78      80
+      74      73      81      86      74      73      81      83
+      74      73      81      82      75      73      78      76
+      75      73      78      79      75      73      78      80
+      75      73      81      86      75      73      81      83
+      75      73      81      82      76      92      97      96
+      76      92      97      88      91      90      92      76
+      89      90      92      76      83      81      86      76
+      82      81      86      76      81      83      86      76
+      84      83      86      76      85      83      86      76
+      81      73      78      76      77      76      86      81
+      77      76      86      83      77      76      86      87
+      77      76      78      79      77      76      78      80
+      77      76      92      97      77      76      92      90
+      78      76      86      81      78      76      86      83
+      78      76      86      87      78      76      92      97
+      78      76      92      90      78      73      81      86
+      78      73      81      83      78      73      81      82
+      86      76      78      79      92      76      78      79
+      81      73      78      79      86      76      78      80
+      92      76      78      80      81      73      78      80
+      92      76      86      81      84      83      86      81
+      85      83      86      81      81      83      86      87
+      82      81      86      83      82      81      86      87
+      82      81      83      86      82      81      83      84
+      82      81      83      85      92      76      86      83
+      83      81      86      87      86      81      83      84
+      84      83      86      87      86      81      83      85
+      85      83      86      87      86      76      92      97
+      86      76      92      90      92      76      86      87
+      88      98      99     100      88      98      99     101
+      94      93      98      88      90      92      97      88
+      94      96      97      88      88      89      90      92
+      88      89      90      91      89      90      92      97
+      89      88      98      99      89      88      98      93
+      89      88      97      92      89      88      97      96
+      90      92      97      96      98      88      89      90
+      97      88      89      90      91      90      92      97
+      94      96      97      92      98      88      97      92
+      93      98      99     100      93      98      99     101
+      97      88      98      93      93      94      96      97
+      94      93      98      99      98      93      94      95
+      95      94      96      97      98      88      97      96
+      98      93      94      96
+
+       0 !NIMPHI: impropers
+
+
+       0 !NDON: donors
+
+
+       0 !NACC: acceptors
+
+
+       0 !NNB
+
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0
+
+       1       0 !NGRP
+       0       0       0
+
diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/junk.in b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/junk.in
new file mode 100644
index 0000000000..22bfd7170d
--- /dev/null
+++ b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/junk.in
@@ -0,0 +1 @@
+atom_style full
diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/run.in.nvt b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/run.in.nvt
new file mode 100644
index 0000000000..abaa3a2254
--- /dev/null
+++ b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/run.in.nvt
@@ -0,0 +1,46 @@
+###########################################################
+# Interaction of a carbon nanotube with a pair of mystery
+# molecules (extracted from the cnat-cnt.data/in files).
+###########################################################
+#
+# define the system being simulated:
+
+# -- init section --
+include system.in.init
+
+# -- atom definition section --
+
+read_data system.data
+
+# -- settings section --
+
+include system.in.settings
+
+# -- run section --
+
+
+timestep        0.05
+dump            1 all custom 2000 traj_nvt.lammpstrj id mol type x y z ix iy iz
+
+# The Nose-Hoover thermostat used with "fix nvt" can produce very odd-looking
+# dynamics in dilute systems with few atoms (such as this one).
+# Commenting this next line out:
+
+# fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
+
+# Alternately, I receive fewer questions if I use langevin/nve instead:
+fix fxlan all langevin 300.0 300.0 1000.0 48279 scale 3 1.5
+fix fxnve all nve
+
+
+thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
+thermo          500  # time interval for printing out "thermo" data
+#thermo_modify  flush yes
+
+#restart         1000000  restart_nvt
+
+run		500000
+
+write_data  system_after_nvt.data
+
+
diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/system.lt b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/system.lt
new file mode 100644
index 0000000000..70fdb7548b
--- /dev/null
+++ b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/system.lt
@@ -0,0 +1,29 @@
+#Define the CNT and CNAD molecules, by including the files which define them
+import cnt.lt
+import cnad.lt
+
+# The cnt's center was originally at position 10,10,10, 
+# so I moved it back to the origin
+cnt = new CNT.move(-10,-10,-10)
+
+# Rotation around the center of mass does not work (yet),
+# so instead you have to move the molecule to the origin,
+# rotate it, and move it back to where you want it.
+# That's why the next line contains move().rot().move()
+# I'll add center-of-mass rotation as a later feature.
+
+cnad1 = new CNAD.move(0.611276,-0.0237931,-0.0487586).rot(90,0,1,0).move(-7,0,0)
+cnad2 = new CNAD.move(0.611276,-0.0237931,-0.0487586).rot(-90,0,1,0).move(7,0,0)
+
+
+# You can leave the periodic boundary conditions unspecified
+# and change them later,  OR  you can declare them 
+# using the "write_once("Data Boundary") {}" command:
+
+write_once("Data Boundary")
+{
+  0    50.0  xlo xhi
+  0    50.0  ylo yhi
+  0    50.0  zlo zhi
+}
+
diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README.TXT b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README.TXT
new file mode 100644
index 0000000000..0e58ef44c7
--- /dev/null
+++ b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README.TXT
@@ -0,0 +1,10 @@
+This is a simple system of 260 water molecules.
+
+In this example, the coordinates of the atoms are read from a PDB file
+instead of being specified manually (as well as the boundary information).
+
+The PDB file was generated by the useful "solvate" utility which comes with VMD.
+(To generate this file yourself, run VMD, click on the "Extensions" menu, 
+and select Modeling-->Add Solvation Box.
+In this example, I made a box whose x,y,z dimensions were 16,24,24.)
+
diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_run.sh b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_run.sh
new file mode 100755
index 0000000000..022c53ce3b
--- /dev/null
+++ b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_run.sh
@@ -0,0 +1,31 @@
+# --- Running LAMMPS ---
+#  -- Prerequisites: --
+# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
+# input scripts which link to the input scripts and data files
+# you hopefully have created earlier with moltemplate.sh:
+#   system.in.init, system.in.settings, system.data
+# If not, carry out the instructions in "README_setup.sh".
+#
+#  -- Instructions: --
+# If "lmp_linux" is the name of the command you use to invoke lammps,
+# then you would run lammps on these files this way:
+
+
+lmp_linux -i run.in.npt  # minimization and simulation at constant pressure
+lmp_linux -i run.in.nvt  # minimization and simulation at constant volume
+
+#(Note: The constant volume simulation lacks pressure equilibration. These are
+#       completely separate simulations. The results of the constant pressure
+#       simulation are ignored when beginning the simulation at constant volume.
+#       This can be fixed.  Read "run.in.nvt" for equilibration instructions.)
+
+
+
+
+
+
+
+# If you have compiled the MPI version of lammps, you can run lammps in parallel
+#mpirun -np 4 lmp_linux -i run.in.npt
+#mpirun -np 4 lmp_linux -i run.in.nvt
+# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_setup.sh b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_setup.sh
new file mode 100755
index 0000000000..5d2be21331
--- /dev/null
+++ b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_setup.sh
@@ -0,0 +1,32 @@
+# Use these commands to generate the LAMMPS input script and data file
+# (and other auxilliary files):
+
+cd moltemplate_files/    # (The .lt input files are in this directory)
+ 
+  moltemplate.sh -pdb solvate.pdb system.lt
+
+  # This will generate various files with names ending in *.in* and *.data. 
+  # These files are the input files directly read by LAMMPS.  Move them to 
+  # the parent directory (or wherever you plan to run the simulation).
+
+  mv -f system.in* system.data ../
+
+  # Optional:
+  # The "./output_ttree/" directory is full of temporary files generated by 
+  # moltemplate.  They can be useful for debugging, but are usually thrown away.
+  rm -rf output_ttree/
+
+cd ../
+
+
+#    
+#This will prepare LAMMPS input files for a box of water
+#(In this example, we are using the "SPC/E" water model.)
+#The number of water molecules in the "wat = new SPCE [260]" command
+#must equal the number of water molecules in the PDB file.
+#
+#Coordinates and boundary-box information is read from the .pdb file.
+#
+#You can also specify this information directly in the ttree file.
+#See the comments section in "system.lt" for details.
+#
diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_visualize.txt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_visualize.txt
new file mode 100644
index 0000000000..8063d535f8
--- /dev/null
+++ b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_visualize.txt
@@ -0,0 +1,64 @@
+ ------- Instructions to view a trajectory in VMD --------
+
+ ------- Disclaimer -------
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.  
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu  Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+   topo readlammpsdata system.data full
+   animate write psf system.psf
+
+   (Note, at this point the image shown in the VMD graphics window may
+   not appear correct or incomplete.  The coordinates of the atoms may
+   overlap if you asked moltemplate.sh to load your coordinates from 
+   a PDB or XYZ file.
+   However, later after you have run a simulation, the trajectories 
+   should appear reasonably correct when you load them in VMD using
+   the PSF file you just generated.)
+
+
+Later, to Load a trajectory in VMD:
+  Start VMD
+  Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+  (Don't close the window yet.)
+ -Browse to select the trajectory file.
+  If necessary, for "file type" select: "LAMMPS Trajectory"
+  Load it
+
+-----  Wrap the coordinates to the unit cell
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu  Extensions->Tk Console
+d) Enter:
+
+    DISCLAIMER: I'M NOT SURE THESE COMMANDS ARE CORRECT.
+                LOOKUP "pbctools" FOR DETAILS.
+
+    pbc wrap -compound res -all
+    pbc box
+
+    # If you have a solute of type 1, then use this:
+    #pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+"1" corresponds to the "O" atom type 
+"2" corresponds to the "H" atom type 
+
+3) Optional: If you like, change the atom types in the PSF file so 
+   that VMD recognizes the atom types:
+
+sed -e 's/   1    1      /   O    O      /g' < system.psf > temp1.psf
+sed -e 's/   2    2      /   H    H      /g' < temp1.psf > system.psf
+
+(If you do this, I guess that you might have to use 
+ "type=O" and "type=H" in step 2 above.)
diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/.0 b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/.0
new file mode 100644
index 0000000000..e69de29bb2
diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/README.sh b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/README.sh
new file mode 100755
index 0000000000..4ebc7b17a3
--- /dev/null
+++ b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/README.sh
@@ -0,0 +1,11 @@
+
+# Run moltemplate this way:
+
+moltemplate.sh -pdb solvate.pdb system.lt
+
+
+# The PDB file was generated by the "solvate" utility which comes with VMD.
+# (To generate this file yourself, run VMD, click on the "Extensions" menu, 
+# and select Modeling-->Add Solvation Box.
+# In this example, I made a box whose x,y,z dimensions were 16,24,24.)
+
diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/solvate.pdb b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/solvate.pdb
new file mode 100644
index 0000000000..0ed5103cbb
--- /dev/null
+++ b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/solvate.pdb
@@ -0,0 +1,782 @@
+CRYST1   16.000   24.000   24.000  90.00  90.00  90.00 P 1           1
+ATOM      1  OH2 TIP3W   5       3.668  10.082  15.904  1.00  0.00      WT1  O
+ATOM      2  H1  TIP3W   5       3.224  10.451  15.101  1.00  0.00      WT1  H
+ATOM      3  H2  TIP3W   5       3.092  10.379  16.627  1.00  0.00      WT1  H
+ATOM      4  OH2 TIP3W   7       6.033   4.876  20.891  1.00  0.00      WT1  O
+ATOM      5  H1  TIP3W   7       6.078   5.224  21.798  1.00  0.00      WT1  H
+ATOM      6  H2  TIP3W   7       6.592   4.088  20.961  1.00  0.00      WT1  H
+ATOM      7  OH2 TIP3W  21       5.186  16.696  12.072  1.00  0.00      WT1  O
+ATOM      8  H1  TIP3W  21       6.083  16.979  11.816  1.00  0.00      WT1  H
+ATOM      9  H2  TIP3W  21       5.337  15.832  12.490  1.00  0.00      WT1  H
+ATOM     10  OH2 TIP3W  29       8.324  13.811  21.332  1.00  0.00      WT1  O
+ATOM     11  H1  TIP3W  29       8.633  13.348  22.112  1.00  0.00      WT1  H
+ATOM     12  H2  TIP3W  29       8.506  13.116  20.645  1.00  0.00      WT1  H
+ATOM     13  OH2 TIP3W  44       3.786  16.318   1.310  1.00  0.00      WT1  O
+ATOM     14  H1  TIP3W  44       3.781  15.388   1.196  1.00  0.00      WT1  H
+ATOM     15  H2  TIP3W  44       4.528  16.580   0.781  1.00  0.00      WT1  H
+ATOM     16  OH2 TIP3W  46       6.205   6.991  18.442  1.00  0.00      WT1  O
+ATOM     17  H1  TIP3W  46       6.782   7.347  19.152  1.00  0.00      WT1  H
+ATOM     18  H2  TIP3W  46       5.309   7.062  18.800  1.00  0.00      WT1  H
+ATOM     19  OH2 TIP3W  48       2.750   8.844   9.629  1.00  0.00      WT1  O
+ATOM     20  H1  TIP3W  48       2.110   8.290   9.998  1.00  0.00      WT1  H
+ATOM     21  H2  TIP3W  48       2.164   9.245   8.962  1.00  0.00      WT1  H
+ATOM     22  OH2 TIP3W  52       3.935  16.195  22.109  1.00  0.00      WT1  O
+ATOM     23  H1  TIP3W  52       4.870  16.034  21.985  1.00  0.00      WT1  H
+ATOM     24  H2  TIP3W  52       3.655  15.367  22.581  1.00  0.00      WT1  H
+ATOM     25  OH2 TIP3W  64      10.674   8.909   4.986  1.00  0.00      WT1  O
+ATOM     26  H1  TIP3W  64      10.998   8.871   5.932  1.00  0.00      WT1  H
+ATOM     27  H2  TIP3W  64       9.748   9.270   5.075  1.00  0.00      WT1  H
+ATOM     28  OH2 TIP3W  67       0.002   5.667  14.591  1.00  0.00      WT1  O
+ATOM     29  H1  TIP3W  67       0.483   5.990  13.830  1.00  0.00      WT1  H
+ATOM     30  H2  TIP3W  67       0.608   5.781  15.347  1.00  0.00      WT1  H
+ATOM     31  OH2 TIP3W  68       9.882   9.156  14.916  1.00  0.00      WT1  O
+ATOM     32  H1  TIP3W  68       9.574   9.753  15.597  1.00  0.00      WT1  H
+ATOM     33  H2  TIP3W  68      10.021   8.264  15.289  1.00  0.00      WT1  H
+ATOM     34  OH2 TIP3W  87       1.661   6.681   1.943  1.00  0.00      WT1  O
+ATOM     35  H1  TIP3W  87       1.943   5.739   1.981  1.00  0.00      WT1  H
+ATOM     36  H2  TIP3W  87       0.778   6.599   1.483  1.00  0.00      WT1  H
+ATOM     37  OH2 TIP3W  88       4.821  20.603  11.239  1.00  0.00      WT1  O
+ATOM     38  H1  TIP3W  88       5.466  20.782  11.963  1.00  0.00      WT1  H
+ATOM     39  H2  TIP3W  88       5.384  20.914  10.456  1.00  0.00      WT1  H
+ATOM     40  OH2 TIP3W  90      15.022  20.855  12.831  1.00  0.00      WT1  O
+ATOM     41  H1  TIP3W  90      14.222  20.809  13.292  1.00  0.00      WT1  H
+ATOM     42  H2  TIP3W  90      14.673  21.057  11.918  1.00  0.00      WT1  H
+ATOM     43  OH2 TIP3W  94       1.339   3.782  22.814  1.00  0.00      WT1  O
+ATOM     44  H1  TIP3W  94       0.839   3.425  22.087  1.00  0.00      WT1  H
+ATOM     45  H2  TIP3W  94       1.775   3.077  23.138  1.00  0.00      WT1  H
+ATOM     46  OH2 TIP3W  95       0.485  15.137  22.476  1.00  0.00      WT1  O
+ATOM     47  H1  TIP3W  95       0.644  15.425  23.349  1.00  0.00      WT1  H
+ATOM     48  H2  TIP3W  95       0.312  15.961  21.975  1.00  0.00      WT1  H
+ATOM     49  OH2 TIP3W 111      10.426   7.604   2.404  1.00  0.00      WT1  O
+ATOM     50  H1  TIP3W 111      10.761   8.401   1.994  1.00  0.00      WT1  H
+ATOM     51  H2  TIP3W 111      10.248   7.889   3.308  1.00  0.00      WT1  H
+ATOM     52  OH2 TIP3W 113       4.269  22.752  16.265  1.00  0.00      WT1  O
+ATOM     53  H1  TIP3W 113       4.149  23.680  15.888  1.00  0.00      WT1  H
+ATOM     54  H2  TIP3W 113       5.061  22.796  16.776  1.00  0.00      WT1  H
+ATOM     55  OH2 TIP3W 130      10.926   5.365   1.018  1.00  0.00      WT1  O
+ATOM     56  H1  TIP3W 130      11.138   4.769   1.754  1.00  0.00      WT1  H
+ATOM     57  H2  TIP3W 130      10.657   6.212   1.493  1.00  0.00      WT1  H
+ATOM     58  OH2 TIP3W 133       8.647   4.314  19.278  1.00  0.00      WT1  O
+ATOM     59  H1  TIP3W 133       7.964   3.611  19.326  1.00  0.00      WT1  H
+ATOM     60  H2  TIP3W 133       8.043   5.064  19.153  1.00  0.00      WT1  H
+ATOM     61  OH2 TIP3W 134       8.381  17.319  23.275  1.00  0.00      WT1  O
+ATOM     62  H1  TIP3W 134       7.516  17.340  23.695  1.00  0.00      WT1  H
+ATOM     63  H2  TIP3W 134       8.431  18.263  23.009  1.00  0.00      WT1  H
+ATOM     64  OH2 TIP3W 150       4.299  17.774   7.169  1.00  0.00      WT1  O
+ATOM     65  H1  TIP3W 150       3.303  17.803   7.322  1.00  0.00      WT1  H
+ATOM     66  H2  TIP3W 150       4.533  18.755   6.924  1.00  0.00      WT1  H
+ATOM     67  OH2 TIP3W 152       8.892  12.977   5.321  1.00  0.00      WT1  O
+ATOM     68  H1  TIP3W 152       8.119  12.478   5.443  1.00  0.00      WT1  H
+ATOM     69  H2  TIP3W 152       9.342  12.557   4.536  1.00  0.00      WT1  H
+ATOM     70  OH2 TIP3W 167       2.174  18.468   2.212  1.00  0.00      WT1  O
+ATOM     71  H1  TIP3W 167       2.632  17.628   2.203  1.00  0.00      WT1  H
+ATOM     72  H2  TIP3W 167       2.931  19.120   2.281  1.00  0.00      WT1  H
+ATOM     73  OH2 TIP3W 239      13.612  17.680  18.622  1.00  0.00      WT1  O
+ATOM     74  H1  TIP3W 239      13.744  17.414  19.508  1.00  0.00      WT1  H
+ATOM     75  H2  TIP3W 239      14.526  17.831  18.347  1.00  0.00      WT1  H
+ATOM     76  OH2 TIP3W 443       9.935  12.876  10.191  1.00  0.00      WT1  O
+ATOM     77  H1  TIP3W 443       9.709  12.098   9.634  1.00  0.00      WT1  H
+ATOM     78  H2  TIP3W 443       9.472  12.766  11.018  1.00  0.00      WT1  H
+ATOM     79  OH2 TIP3W 450       7.060   2.074  19.830  1.00  0.00      WT1  O
+ATOM     80  H1  TIP3W 450       7.650   1.619  20.528  1.00  0.00      WT1  H
+ATOM     81  H2  TIP3W 450       6.148   1.796  20.035  1.00  0.00      WT1  H
+ATOM     82  OH2 TIP3W 465      13.891   1.919   2.992  1.00  0.00      WT1  O
+ATOM     83  H1  TIP3W 465      14.198   2.681   3.422  1.00  0.00      WT1  H
+ATOM     84  H2  TIP3W 465      13.212   1.577   3.578  1.00  0.00      WT1  H
+ATOM     85  OH2 TIP3W 466       8.823  10.581   8.827  1.00  0.00      WT1  O
+ATOM     86  H1  TIP3W 466       8.183  10.753   8.148  1.00  0.00      WT1  H
+ATOM     87  H2  TIP3W 466       8.389  10.061   9.534  1.00  0.00      WT1  H
+ATOM     88  OH2 TIP3W 469       9.078  11.967  12.734  1.00  0.00      WT1  O
+ATOM     89  H1  TIP3W 469       8.228  11.561  12.993  1.00  0.00      WT1  H
+ATOM     90  H2  TIP3W 469       9.512  12.194  13.560  1.00  0.00      WT1  H
+ATOM     91  OH2 TIP3W 484      10.282   0.640   2.053  1.00  0.00      WT1  O
+ATOM     92  H1  TIP3W 484      10.367   0.959   3.016  1.00  0.00      WT1  H
+ATOM     93  H2  TIP3W 484       9.743   1.323   1.667  1.00  0.00      WT1  H
+ATOM     94  OH2 TIP3W 485       4.618   8.125   7.777  1.00  0.00      WT1  O
+ATOM     95  H1  TIP3W 485       5.405   7.919   8.314  1.00  0.00      WT1  H
+ATOM     96  H2  TIP3W 485       4.002   8.458   8.422  1.00  0.00      WT1  H
+ATOM     97  OH2 TIP3W 486       3.403   4.687   9.815  1.00  0.00      WT1  O
+ATOM     98  H1  TIP3W 486       3.109   5.272   9.097  1.00  0.00      WT1  H
+ATOM     99  H2  TIP3W 486       3.817   3.973   9.327  1.00  0.00      WT1  H
+ATOM    100  OH2 TIP3W 489       3.276   7.465  19.325  1.00  0.00      WT1  O
+ATOM    101  H1  TIP3W 489       2.772   6.991  19.964  1.00  0.00      WT1  H
+ATOM    102  H2  TIP3W 489       3.604   8.288  19.753  1.00  0.00      WT1  H
+ATOM    103  OH2 TIP3W 503       3.119  10.325  13.158  1.00  0.00      WT1  O
+ATOM    104  H1  TIP3W 503       3.598  10.900  12.512  1.00  0.00      WT1  H
+ATOM    105  H2  TIP3W 503       3.440   9.430  12.962  1.00  0.00      WT1  H
+ATOM    106  OH2 TIP3W 506       2.378   5.806  16.253  1.00  0.00      WT1  O
+ATOM    107  H1  TIP3W 506       2.157   6.161  17.099  1.00  0.00      WT1  H
+ATOM    108  H2  TIP3W 506       3.301   6.032  16.126  1.00  0.00      WT1  H
+ATOM    109  OH2 TIP3W 507       6.382  22.271   2.319  1.00  0.00      WT1  O
+ATOM    110  H1  TIP3W 507       5.550  22.035   1.847  1.00  0.00      WT1  H
+ATOM    111  H2  TIP3W 507       6.859  21.472   2.192  1.00  0.00      WT1  H
+ATOM    112  OH2 TIP3W 509       4.017   3.905  19.418  1.00  0.00      WT1  O
+ATOM    113  H1  TIP3W 509       3.142   4.042  19.132  1.00  0.00      WT1  H
+ATOM    114  H2  TIP3W 509       4.582   4.727  19.295  1.00  0.00      WT1  H
+ATOM    115  OH2 TIP3W 511       2.344  20.472  21.631  1.00  0.00      WT1  O
+ATOM    116  H1  TIP3W 511       2.932  20.821  20.945  1.00  0.00      WT1  H
+ATOM    117  H2  TIP3W 511       1.467  20.548  21.138  1.00  0.00      WT1  H
+ATOM    118  OH2 TIP3W 517      14.526  10.532  20.137  1.00  0.00      WT1  O
+ATOM    119  H1  TIP3W 517      14.162   9.733  20.503  1.00  0.00      WT1  H
+ATOM    120  H2  TIP3W 517      14.466  10.420  19.194  1.00  0.00      WT1  H
+ATOM    121  OH2 TIP3W 533       5.573  14.804  19.090  1.00  0.00      WT1  O
+ATOM    122  H1  TIP3W 533       5.959  15.339  19.808  1.00  0.00      WT1  H
+ATOM    123  H2  TIP3W 533       5.869  15.413  18.331  1.00  0.00      WT1  H
+ATOM    124  OH2 TIP3W 543       5.458  13.097   4.589  1.00  0.00      WT1  O
+ATOM    125  H1  TIP3W 543       5.673  13.019   3.612  1.00  0.00      WT1  H
+ATOM    126  H2  TIP3W 543       4.899  13.894   4.657  1.00  0.00      WT1  H
+ATOM    127  OH2 TIP3W 550       4.552   1.370  20.330  1.00  0.00      WT1  O
+ATOM    128  H1  TIP3W 550       4.274   2.194  19.953  1.00  0.00      WT1  H
+ATOM    129  H2  TIP3W 550       4.235   0.801  19.571  1.00  0.00      WT1  H
+ATOM    130  OH2 TIP3W 554       5.160  13.744   7.954  1.00  0.00      WT1  O
+ATOM    131  H1  TIP3W 554       6.048  13.422   8.207  1.00  0.00      WT1  H
+ATOM    132  H2  TIP3W 554       5.008  14.493   8.528  1.00  0.00      WT1  H
+ATOM    133  OH2 TIP3W 558      10.390   6.386  18.828  1.00  0.00      WT1  O
+ATOM    134  H1  TIP3W 558      10.688   6.484  19.731  1.00  0.00      WT1  H
+ATOM    135  H2  TIP3W 558       9.844   5.589  18.921  1.00  0.00      WT1  H
+ATOM    136  OH2 TIP3W 562       1.678  21.942   1.035  1.00  0.00      WT1  O
+ATOM    137  H1  TIP3W 562       1.272  21.280   1.592  1.00  0.00      WT1  H
+ATOM    138  H2  TIP3W 562       1.498  22.809   1.493  1.00  0.00      WT1  H
+ATOM    139  OH2 TIP3W 568       9.630  21.547   3.000  1.00  0.00      WT1  O
+ATOM    140  H1  TIP3W 568       9.601  22.471   2.643  1.00  0.00      WT1  H
+ATOM    141  H2  TIP3W 568       9.287  20.954   2.312  1.00  0.00      WT1  H
+ATOM    142  OH2 TIP3W 575       2.344  10.571   2.624  1.00  0.00      WT1  O
+ATOM    143  H1  TIP3W 575       2.122  10.753   3.553  1.00  0.00      WT1  H
+ATOM    144  H2  TIP3W 575       2.947   9.791   2.617  1.00  0.00      WT1  H
+ATOM    145  OH2 TIP3W 584       0.823  23.668   2.888  1.00  0.00      WT1  O
+ATOM    146  H1  TIP3W 584       1.636  23.316   3.340  1.00  0.00      WT1  H
+ATOM    147  H2  TIP3W 584       0.253  23.978   3.640  1.00  0.00      WT1  H
+ATOM    148  OH2 TIP3W 594       2.710   6.185   7.540  1.00  0.00      WT1  O
+ATOM    149  H1  TIP3W 594       2.467   6.236   6.561  1.00  0.00      WT1  H
+ATOM    150  H2  TIP3W 594       3.410   6.855   7.580  1.00  0.00      WT1  H
+ATOM    151  OH2 TIP3W 595       6.911  19.458  17.335  1.00  0.00      WT1  O
+ATOM    152  H1  TIP3W 595       7.517  20.118  16.957  1.00  0.00      WT1  H
+ATOM    153  H2  TIP3W 595       6.315  19.136  16.588  1.00  0.00      WT1  H
+ATOM    154  OH2 TIP3W 613      13.540  22.220   2.748  1.00  0.00      WT1  O
+ATOM    155  H1  TIP3W 613      12.965  22.475   3.462  1.00  0.00      WT1  H
+ATOM    156  H2  TIP3W 613      14.428  22.404   3.074  1.00  0.00      WT1  H
+ATOM    157  OH2 TIP3W 634      10.929  14.750   5.718  1.00  0.00      WT1  O
+ATOM    158  H1  TIP3W 634      10.050  14.541   5.408  1.00  0.00      WT1  H
+ATOM    159  H2  TIP3W 634      11.401  13.879   5.717  1.00  0.00      WT1  H
+ATOM    160  OH2 TIP3W 822       0.747   4.469  10.579  1.00  0.00      WT1  O
+ATOM    161  H1  TIP3W 822       0.426   3.568  10.339  1.00  0.00      WT1  H
+ATOM    162  H2  TIP3W 822       1.505   4.585   9.990  1.00  0.00      WT1  H
+ATOM    163  OH2 TIP3W 849       5.356   5.388  16.046  1.00  0.00      WT1  O
+ATOM    164  H1  TIP3W 849       5.884   6.064  16.461  1.00  0.00      WT1  H
+ATOM    165  H2  TIP3W 849       5.592   4.622  16.537  1.00  0.00      WT1  H
+ATOM    166  OH2 TIP3W 867      10.704   6.721  15.883  1.00  0.00      WT1  O
+ATOM    167  H1  TIP3W 867      10.901   6.912  16.836  1.00  0.00      WT1  H
+ATOM    168  H2  TIP3W 867      10.127   5.972  15.998  1.00  0.00      WT1  H
+ATOM    169  OH2 TIP3W 891      11.763  19.614   9.958  1.00  0.00      WT1  O
+ATOM    170  H1  TIP3W 891      12.279  20.405   9.866  1.00  0.00      WT1  H
+ATOM    171  H2  TIP3W 891      12.435  18.905   9.901  1.00  0.00      WT1  H
+ATOM    172  OH2 TIP3W 906       7.027   2.224  13.411  1.00  0.00      WT1  O
+ATOM    173  H1  TIP3W 906       6.185   2.801  13.535  1.00  0.00      WT1  H
+ATOM    174  H2  TIP3W 906       6.692   1.403  13.742  1.00  0.00      WT1  H
+ATOM    175  OH2 TIP3W 908       4.028   7.699  12.776  1.00  0.00      WT1  O
+ATOM    176  H1  TIP3W 908       4.577   7.193  12.138  1.00  0.00      WT1  H
+ATOM    177  H2  TIP3W 908       3.171   7.320  12.544  1.00  0.00      WT1  H
+ATOM    178  OH2 TIP3W 924      12.493   9.451   2.215  1.00  0.00      WT1  O
+ATOM    179  H1  TIP3W 924      12.908   9.840   2.987  1.00  0.00      WT1  H
+ATOM    180  H2  TIP3W 924      12.982   8.641   2.039  1.00  0.00      WT1  H
+ATOM    181  OH2 TIP3W 927      11.177   9.610   7.928  1.00  0.00      WT1  O
+ATOM    182  H1  TIP3W 927      10.443  10.172   8.053  1.00  0.00      WT1  H
+ATOM    183  H2  TIP3W 927      10.866   8.788   8.298  1.00  0.00      WT1  H
+ATOM    184  OH2 TIP3W 928       1.838   3.206  15.398  1.00  0.00      WT1  O
+ATOM    185  H1  TIP3W 928       2.201   4.081  15.545  1.00  0.00      WT1  H
+ATOM    186  H2  TIP3W 928       2.117   2.999  14.422  1.00  0.00      WT1  H
+ATOM    187  OH2 TIP3W 930       1.899  11.624  17.893  1.00  0.00      WT1  O
+ATOM    188  H1  TIP3W 930       1.139  11.678  17.305  1.00  0.00      WT1  H
+ATOM    189  H2  TIP3W 930       2.258  12.535  17.855  1.00  0.00      WT1  H
+ATOM    190  OH2 TIP3W 932       9.220  13.904  17.340  1.00  0.00      WT1  O
+ATOM    191  H1  TIP3W 932      10.062  14.198  17.738  1.00  0.00      WT1  H
+ATOM    192  H2  TIP3W 932       9.394  12.999  17.102  1.00  0.00      WT1  H
+ATOM    193  OH2 TIP3W 933       3.458   9.868  22.419  1.00  0.00      WT1  O
+ATOM    194  H1  TIP3W 933       4.398  10.016  22.654  1.00  0.00      WT1  H
+ATOM    195  H2  TIP3W 933       3.448  10.189  21.495  1.00  0.00      WT1  H
+ATOM    196  OH2 TIP3W 947      15.430   3.274   7.407  1.00  0.00      WT1  O
+ATOM    197  H1  TIP3W 947      15.458   2.741   8.157  1.00  0.00      WT1  H
+ATOM    198  H2  TIP3W 947      15.933   2.740   6.770  1.00  0.00      WT1  H
+ATOM    199  OH2 TIP3W 948      13.134   4.535   6.559  1.00  0.00      WT1  O
+ATOM    200  H1  TIP3W 948      12.434   3.932   6.938  1.00  0.00      WT1  H
+ATOM    201  H2  TIP3W 948      13.959   4.162   6.965  1.00  0.00      WT1  H
+ATOM    202  OH2 TIP3W 951      10.295  14.066  14.320  1.00  0.00      WT1  O
+ATOM    203  H1  TIP3W 951      10.592  14.067  15.226  1.00  0.00      WT1  H
+ATOM    204  H2  TIP3W 951       9.322  14.226  14.350  1.00  0.00      WT1  H
+ATOM    205  OH2 TIP3W 964       7.830  19.751   1.995  1.00  0.00      WT1  O
+ATOM    206  H1  TIP3W 964       7.257  19.870   1.247  1.00  0.00      WT1  H
+ATOM    207  H2  TIP3W 964       8.329  18.923   1.885  1.00  0.00      WT1  H
+ATOM    208  OH2 TIP3W 972      15.027  11.249   9.806  1.00  0.00      WT1  O
+ATOM    209  H1  TIP3W 972      15.636  10.953   9.104  1.00  0.00      WT1  H
+ATOM    210  H2  TIP3W 972      14.929  12.194   9.545  1.00  0.00      WT1  H
+ATOM    211  OH2 TIP3W 974      10.274  11.448  20.959  1.00  0.00      WT1  O
+ATOM    212  H1  TIP3W 974      10.893  11.073  21.654  1.00  0.00      WT1  H
+ATOM    213  H2  TIP3W 974      10.344  10.891  20.238  1.00  0.00      WT1  H
+ATOM    214  OH2 TIP3W 975      11.473   6.075  21.702  1.00  0.00      WT1  O
+ATOM    215  H1  TIP3W 975      12.046   5.667  22.431  1.00  0.00      WT1  H
+ATOM    216  H2  TIP3W 975      10.554   5.939  22.100  1.00  0.00      WT1  H
+ATOM    217  OH2 TIP3W 995       6.800  16.659  17.184  1.00  0.00      WT1  O
+ATOM    218  H1  TIP3W 995       7.143  16.649  16.327  1.00  0.00      WT1  H
+ATOM    219  H2  TIP3W 995       7.109  17.502  17.568  1.00  0.00      WT1  H
+ATOM    220  OH2 TIP3W1007      14.603  18.110   3.213  1.00  0.00      WT1  O
+ATOM    221  H1  TIP3W1007      14.275  17.655   3.963  1.00  0.00      WT1  H
+ATOM    222  H2  TIP3W1007      13.842  18.606   2.878  1.00  0.00      WT1  H
+ATOM    223  OH2 TIP3W1011       4.753  20.139   5.475  1.00  0.00      WT1  O
+ATOM    224  H1  TIP3W1011       4.769  21.053   5.846  1.00  0.00      WT1  H
+ATOM    225  H2  TIP3W1011       5.663  20.031   5.201  1.00  0.00      WT1  H
+ATOM    226  OH2 TIP3W1013       1.615  17.355  14.355  1.00  0.00      WT1  O
+ATOM    227  H1  TIP3W1013       1.225  16.480  14.420  1.00  0.00      WT1  H
+ATOM    228  H2  TIP3W1013       0.859  17.984  14.051  1.00  0.00      WT1  H
+ATOM    229  OH2 TIP3W1014      11.087  15.787  20.150  1.00  0.00      WT1  O
+ATOM    230  H1  TIP3W1014      11.221  14.877  19.698  1.00  0.00      WT1  H
+ATOM    231  H2  TIP3W1014      11.936  15.940  20.591  1.00  0.00      WT1  H
+ATOM    232  OH2 TIP3W1017       9.784  18.060  16.439  1.00  0.00      WT1  O
+ATOM    233  H1  TIP3W1017      10.576  18.166  15.922  1.00  0.00      WT1  H
+ATOM    234  H2  TIP3W1017       9.941  18.584  17.234  1.00  0.00      WT1  H
+ATOM    235  OH2 TIP3W1018       2.369  19.620  10.838  1.00  0.00      WT1  O
+ATOM    236  H1  TIP3W1018       2.051  19.425  11.701  1.00  0.00      WT1  H
+ATOM    237  H2  TIP3W1018       3.347  19.717  10.923  1.00  0.00      WT1  H
+ATOM    238  OH2 TIP3W1027      15.158  15.218   1.453  1.00  0.00      WT1  O
+ATOM    239  H1  TIP3W1027      15.286  16.123   1.160  1.00  0.00      WT1  H
+ATOM    240  H2  TIP3W1027      14.175  15.219   1.587  1.00  0.00      WT1  H
+ATOM    241  OH2 TIP3W1032       7.929   9.601   4.322  1.00  0.00      WT1  O
+ATOM    242  H1  TIP3W1032       7.364  10.340   3.912  1.00  0.00      WT1  H
+ATOM    243  H2  TIP3W1032       7.318   9.011   4.820  1.00  0.00      WT1  H
+ATOM    244  OH2 TIP3W1053      11.585  23.121  19.455  1.00  0.00      WT1  O
+ATOM    245  H1  TIP3W1053      12.413  23.205  19.982  1.00  0.00      WT1  H
+ATOM    246  H2  TIP3W1053      10.816  23.266  20.095  1.00  0.00      WT1  H
+ATOM    247  OH2 TIP3W1301       3.320   1.439   3.693  1.00  0.00      WT1  O
+ATOM    248  H1  TIP3W1301       3.018   1.263   2.795  1.00  0.00      WT1  H
+ATOM    249  H2  TIP3W1301       4.218   1.737   3.533  1.00  0.00      WT1  H
+ATOM    250  OH2 TIP3W1308       8.378  22.836  14.074  1.00  0.00      WT1  O
+ATOM    251  H1  TIP3W1308       9.127  23.085  13.478  1.00  0.00      WT1  H
+ATOM    252  H2  TIP3W1308       7.806  23.652  14.112  1.00  0.00      WT1  H
+ATOM    253  OH2 TIP3W1328       4.539   2.605   8.295  1.00  0.00      WT1  O
+ATOM    254  H1  TIP3W1328       5.460   2.702   8.123  1.00  0.00      WT1  H
+ATOM    255  H2  TIP3W1328       4.434   1.616   8.363  1.00  0.00      WT1  H
+ATOM    256  OH2 TIP3W1344       8.883  21.581   5.760  1.00  0.00      WT1  O
+ATOM    257  H1  TIP3W1344       8.705  22.232   6.446  1.00  0.00      WT1  H
+ATOM    258  H2  TIP3W1344       9.357  22.008   5.077  1.00  0.00      WT1  H
+ATOM    259  OH2 TIP3W1349      12.793  13.364  12.168  1.00  0.00      WT1  O
+ATOM    260  H1  TIP3W1349      12.787  13.548  11.223  1.00  0.00      WT1  H
+ATOM    261  H2  TIP3W1349      11.995  13.794  12.399  1.00  0.00      WT1  H
+ATOM    262  OH2 TIP3W1352       6.667   7.547   9.646  1.00  0.00      WT1  O
+ATOM    263  H1  TIP3W1352       6.103   6.975  10.296  1.00  0.00      WT1  H
+ATOM    264  H2  TIP3W1352       7.558   7.292  10.046  1.00  0.00      WT1  H
+ATOM    265  OH2 TIP3W1354       0.182  23.403  21.361  1.00  0.00      WT1  O
+ATOM    266  H1  TIP3W1354       0.301  23.585  22.346  1.00  0.00      WT1  H
+ATOM    267  H2  TIP3W1354       1.001  22.867  21.220  1.00  0.00      WT1  H
+ATOM    268  OH2 TIP3W1355      11.347  16.007  23.148  1.00  0.00      WT1  O
+ATOM    269  H1  TIP3W1355      11.779  15.126  23.087  1.00  0.00      WT1  H
+ATOM    270  H2  TIP3W1355      10.586  15.923  22.581  1.00  0.00      WT1  H
+ATOM    271  OH2 TIP3W1367      10.129  17.485   6.550  1.00  0.00      WT1  O
+ATOM    272  H1  TIP3W1367       9.231  17.467   6.920  1.00  0.00      WT1  H
+ATOM    273  H2  TIP3W1367      10.108  16.702   5.985  1.00  0.00      WT1  H
+ATOM    274  OH2 TIP3W1370       4.654   5.717   5.023  1.00  0.00      WT1  O
+ATOM    275  H1  TIP3W1370       5.059   5.126   4.395  1.00  0.00      WT1  H
+ATOM    276  H2  TIP3W1370       5.409   5.785   5.634  1.00  0.00      WT1  H
+ATOM    277  OH2 TIP3W1371      12.336  14.905   9.350  1.00  0.00      WT1  O
+ATOM    278  H1  TIP3W1371      11.849  15.588   8.883  1.00  0.00      WT1  H
+ATOM    279  H2  TIP3W1371      11.568  14.375   9.770  1.00  0.00      WT1  H
+ATOM    280  OH2 TIP3W1374       5.488  14.255  13.212  1.00  0.00      WT1  O
+ATOM    281  H1  TIP3W1374       6.279  14.126  13.709  1.00  0.00      WT1  H
+ATOM    282  H2  TIP3W1374       4.864  13.991  13.878  1.00  0.00      WT1  H
+ATOM    283  OH2 TIP3W1387       3.686   8.353   3.401  1.00  0.00      WT1  O
+ATOM    284  H1  TIP3W1387       4.494   7.930   3.084  1.00  0.00      WT1  H
+ATOM    285  H2  TIP3W1387       3.041   7.727   3.197  1.00  0.00      WT1  H
+ATOM    286  OH2 TIP3W1388      15.005  14.526  19.133  1.00  0.00      WT1  O
+ATOM    287  H1  TIP3W1388      15.742  13.941  19.238  1.00  0.00      WT1  H
+ATOM    288  H2  TIP3W1388      14.746  14.453  18.188  1.00  0.00      WT1  H
+ATOM    289  OH2 TIP3W1389      15.427  13.899  13.418  1.00  0.00      WT1  O
+ATOM    290  H1  TIP3W1389      15.598  14.703  13.915  1.00  0.00      WT1  H
+ATOM    291  H2  TIP3W1389      14.569  14.032  12.994  1.00  0.00      WT1  H
+ATOM    292  OH2 TIP3W1392      15.117  16.342  15.320  1.00  0.00      WT1  O
+ATOM    293  H1  TIP3W1392      14.190  16.658  15.235  1.00  0.00      WT1  H
+ATOM    294  H2  TIP3W1392      15.725  17.080  14.950  1.00  0.00      WT1  H
+ATOM    295  OH2 TIP3W1407      13.263  23.513   7.326  1.00  0.00      WT1  O
+ATOM    296  H1  TIP3W1407      14.083  23.900   7.689  1.00  0.00      WT1  H
+ATOM    297  H2  TIP3W1407      13.669  22.803   6.739  1.00  0.00      WT1  H
+ATOM    298  OH2 TIP3W1411      10.030  11.441   3.434  1.00  0.00      WT1  O
+ATOM    299  H1  TIP3W1411       9.274  10.827   3.422  1.00  0.00      WT1  H
+ATOM    300  H2  TIP3W1411      10.533  11.362   2.661  1.00  0.00      WT1  H
+ATOM    301  OH2 TIP3W1412      10.550   9.544  11.315  1.00  0.00      WT1  O
+ATOM    302  H1  TIP3W1412      10.055  10.343  11.396  1.00  0.00      WT1  H
+ATOM    303  H2  TIP3W1412      11.460   9.846  11.337  1.00  0.00      WT1  H
+ATOM    304  OH2 TIP3W1414       2.005  17.796  21.122  1.00  0.00      WT1  O
+ATOM    305  H1  TIP3W1414       2.773  17.325  21.598  1.00  0.00      WT1  H
+ATOM    306  H2  TIP3W1414       2.173  18.758  21.265  1.00  0.00      WT1  H
+ATOM    307  OH2 TIP3W1415      13.553  15.240  21.435  1.00  0.00      WT1  O
+ATOM    308  H1  TIP3W1415      14.103  14.959  20.726  1.00  0.00      WT1  H
+ATOM    309  H2  TIP3W1415      13.422  14.470  21.979  1.00  0.00      WT1  H
+ATOM    310  OH2 TIP3W1418      11.456   2.350  19.585  1.00  0.00      WT1  O
+ATOM    311  H1  TIP3W1418      10.731   2.931  19.730  1.00  0.00      WT1  H
+ATOM    312  H2  TIP3W1418      11.546   1.862  20.401  1.00  0.00      WT1  H
+ATOM    313  OH2 TIP3W1428      13.068   2.914  10.149  1.00  0.00      WT1  O
+ATOM    314  H1  TIP3W1428      12.803   2.473   9.295  1.00  0.00      WT1  H
+ATOM    315  H2  TIP3W1428      14.010   2.849  10.112  1.00  0.00      WT1  H
+ATOM    316  OH2 TIP3W1429       5.450   9.067   5.337  1.00  0.00      WT1  O
+ATOM    317  H1  TIP3W1429       4.722   8.840   4.711  1.00  0.00      WT1  H
+ATOM    318  H2  TIP3W1429       4.939   8.770   6.117  1.00  0.00      WT1  H
+ATOM    319  OH2 TIP3W1433       3.297  18.771  17.303  1.00  0.00      WT1  O
+ATOM    320  H1  TIP3W1433       3.913  19.272  17.825  1.00  0.00      WT1  H
+ATOM    321  H2  TIP3W1433       3.616  18.935  16.408  1.00  0.00      WT1  H
+ATOM    322  OH2 TIP3W1435       6.597  15.954  21.463  1.00  0.00      WT1  O
+ATOM    323  H1  TIP3W1435       7.157  15.160  21.200  1.00  0.00      WT1  H
+ATOM    324  H2  TIP3W1435       7.205  16.451  22.021  1.00  0.00      WT1  H
+ATOM    325  OH2 TIP3W1440       1.443   3.980  18.627  1.00  0.00      WT1  O
+ATOM    326  H1  TIP3W1440       1.536   3.050  18.247  1.00  0.00      WT1  H
+ATOM    327  H2  TIP3W1440       0.589   4.282  18.256  1.00  0.00      WT1  H
+ATOM    328  OH2 TIP3W1451       3.248  22.876   3.701  1.00  0.00      WT1  O
+ATOM    329  H1  TIP3W1451       2.662  22.334   4.248  1.00  0.00      WT1  H
+ATOM    330  H2  TIP3W1451       4.106  22.410   3.781  1.00  0.00      WT1  H
+ATOM    331  OH2 TIP3W1454       8.943  19.607   9.393  1.00  0.00      WT1  O
+ATOM    332  H1  TIP3W1454       9.890  19.666   9.174  1.00  0.00      WT1  H
+ATOM    333  H2  TIP3W1454       8.551  19.202   8.586  1.00  0.00      WT1  H
+ATOM    334  OH2 TIP3W1455       7.534  23.313  22.010  1.00  0.00      WT1  O
+ATOM    335  H1  TIP3W1455       7.309  22.777  22.738  1.00  0.00      WT1  H
+ATOM    336  H2  TIP3W1455       6.697  23.403  21.532  1.00  0.00      WT1  H
+ATOM    337  OH2 TIP3W1457      13.340  13.560  16.477  1.00  0.00      WT1  O
+ATOM    338  H1  TIP3W1457      13.400  13.568  15.542  1.00  0.00      WT1  H
+ATOM    339  H2  TIP3W1457      12.852  14.406  16.633  1.00  0.00      WT1  H
+ATOM    340  OH2 TIP3W1458       8.344   7.845  20.429  1.00  0.00      WT1  O
+ATOM    341  H1  TIP3W1458       8.479   8.292  21.236  1.00  0.00      WT1  H
+ATOM    342  H2  TIP3W1458       9.102   8.059  19.900  1.00  0.00      WT1  H
+ATOM    343  OH2 TIP3W1474       6.901  21.557   9.326  1.00  0.00      WT1  O
+ATOM    344  H1  TIP3W1474       7.410  20.744   9.384  1.00  0.00      WT1  H
+ATOM    345  H2  TIP3W1474       7.474  22.077   8.759  1.00  0.00      WT1  H
+ATOM    346  OH2 TIP3W1494      14.403   7.815  15.212  1.00  0.00      WT1  O
+ATOM    347  H1  TIP3W1494      13.532   8.206  14.911  1.00  0.00      WT1  H
+ATOM    348  H2  TIP3W1494      14.885   7.681  14.373  1.00  0.00      WT1  H
+ATOM    349  OH2 TIP3W1497       6.857  11.138   6.829  1.00  0.00      WT1  O
+ATOM    350  H1  TIP3W1497       6.107  11.750   6.800  1.00  0.00      WT1  H
+ATOM    351  H2  TIP3W1497       6.480  10.387   6.353  1.00  0.00      WT1  H
+ATOM    352  OH2 TIP3W1512      10.309  21.500  11.481  1.00  0.00      WT1  O
+ATOM    353  H1  TIP3W1512      11.014  20.928  11.185  1.00  0.00      WT1  H
+ATOM    354  H2  TIP3W1512       9.595  20.961  11.183  1.00  0.00      WT1  H
+ATOM    355  OH2 TIP3W1532      13.235  22.943  15.633  1.00  0.00      WT1  O
+ATOM    356  H1  TIP3W1532      12.613  22.525  16.194  1.00  0.00      WT1  H
+ATOM    357  H2  TIP3W1532      14.027  22.981  16.180  1.00  0.00      WT1  H
+ATOM    358  OH2 TIP3W1559       6.818  20.066  20.150  1.00  0.00      WT1  O
+ATOM    359  H1  TIP3W1559       7.686  20.067  20.626  1.00  0.00      WT1  H
+ATOM    360  H2  TIP3W1559       6.969  19.869  19.212  1.00  0.00      WT1  H
+ATOM    361  OH2 TIP3W1611       7.975  20.030  22.745  1.00  0.00      WT1  O
+ATOM    362  H1  TIP3W1611       8.632  20.654  22.435  1.00  0.00      WT1  H
+ATOM    363  H2  TIP3W1611       7.441  20.490  23.501  1.00  0.00      WT1  H
+ATOM    364  OH2 TIP3W1707      12.113   0.921   4.942  1.00  0.00      WT1  O
+ATOM    365  H1  TIP3W1707      12.819   0.635   5.562  1.00  0.00      WT1  H
+ATOM    366  H2  TIP3W1707      11.814   1.896   5.223  1.00  0.00      WT1  H
+ATOM    367  OH2 TIP3W1723       9.197   4.375  15.964  1.00  0.00      WT1  O
+ATOM    368  H1  TIP3W1723       9.163   3.590  15.387  1.00  0.00      WT1  H
+ATOM    369  H2  TIP3W1723       8.516   4.167  16.604  1.00  0.00      WT1  H
+ATOM    370  OH2 TIP3W1725       2.421   3.775   5.058  1.00  0.00      WT1  O
+ATOM    371  H1  TIP3W1725       2.684   2.934   4.652  1.00  0.00      WT1  H
+ATOM    372  H2  TIP3W1725       3.219   4.340   5.048  1.00  0.00      WT1  H
+ATOM    373  OH2 TIP3W1729       6.794   6.875  22.997  1.00  0.00      WT1  O
+ATOM    374  H1  TIP3W1729       7.166   7.815  23.093  1.00  0.00      WT1  H
+ATOM    375  H2  TIP3W1729       5.834   7.029  23.036  1.00  0.00      WT1  H
+ATOM    376  OH2 TIP3W1730      11.518   2.141  14.835  1.00  0.00      WT1  O
+ATOM    377  H1  TIP3W1730      11.356   2.769  14.101  1.00  0.00      WT1  H
+ATOM    378  H2  TIP3W1730      12.345   1.727  14.583  1.00  0.00      WT1  H
+ATOM    379  OH2 TIP3W1733       3.174   1.584  16.976  1.00  0.00      WT1  O
+ATOM    380  H1  TIP3W1733       2.370   2.077  16.810  1.00  0.00      WT1  H
+ATOM    381  H2  TIP3W1733       3.270   0.961  16.252  1.00  0.00      WT1  H
+ATOM    382  OH2 TIP3W1746      10.848  10.071  18.631  1.00  0.00      WT1  O
+ATOM    383  H1  TIP3W1746      10.345  10.477  17.907  1.00  0.00      WT1  H
+ATOM    384  H2  TIP3W1746      11.663  10.551  18.638  1.00  0.00      WT1  H
+ATOM    385  OH2 TIP3W1752      12.069   8.766  23.082  1.00  0.00      WT1  O
+ATOM    386  H1  TIP3W1752      12.023   9.290  23.888  1.00  0.00      WT1  H
+ATOM    387  H2  TIP3W1752      11.590   7.956  23.400  1.00  0.00      WT1  H
+ATOM    388  OH2 TIP3W1764       5.141   1.611   0.499  1.00  0.00      WT1  O
+ATOM    389  H1  TIP3W1764       4.697   1.110   1.234  1.00  0.00      WT1  H
+ATOM    390  H2  TIP3W1764       6.031   1.302   0.586  1.00  0.00      WT1  H
+ATOM    391  OH2 TIP3W1771       2.509   3.505  12.910  1.00  0.00      WT1  O
+ATOM    392  H1  TIP3W1771       2.114   4.138  12.315  1.00  0.00      WT1  H
+ATOM    393  H2  TIP3W1771       2.715   2.712  12.383  1.00  0.00      WT1  H
+ATOM    394  OH2 TIP3W1773      14.354   1.352  14.004  1.00  0.00      WT1  O
+ATOM    395  H1  TIP3W1773      14.694   0.623  14.565  1.00  0.00      WT1  H
+ATOM    396  H2  TIP3W1773      14.573   2.195  14.426  1.00  0.00      WT1  H
+ATOM    397  OH2 TIP3W1788      14.578  23.489  17.850  1.00  0.00      WT1  O
+ATOM    398  H1  TIP3W1788      15.476  23.267  17.861  1.00  0.00      WT1  H
+ATOM    399  H2  TIP3W1788      14.359  23.484  18.771  1.00  0.00      WT1  H
+ATOM    400  OH2 TIP3W1789       5.461   6.754   1.943  1.00  0.00      WT1  O
+ATOM    401  H1  TIP3W1789       6.412   6.627   2.018  1.00  0.00      WT1  H
+ATOM    402  H2  TIP3W1789       5.209   5.956   1.434  1.00  0.00      WT1  H
+ATOM    403  OH2 TIP3W1795      14.101   1.902  22.316  1.00  0.00      WT1  O
+ATOM    404  H1  TIP3W1795      14.886   2.398  22.002  1.00  0.00      WT1  H
+ATOM    405  H2  TIP3W1795      14.108   1.041  21.813  1.00  0.00      WT1  H
+ATOM    406  OH2 TIP3W1813       6.142  11.858  16.052  1.00  0.00      WT1  O
+ATOM    407  H1  TIP3W1813       5.762  12.642  15.675  1.00  0.00      WT1  H
+ATOM    408  H2  TIP3W1813       5.566  11.146  15.661  1.00  0.00      WT1  H
+ATOM    409  OH2 TIP3W1814      11.187  19.104  18.681  1.00  0.00      WT1  O
+ATOM    410  H1  TIP3W1814      12.029  18.566  18.863  1.00  0.00      WT1  H
+ATOM    411  H2  TIP3W1814      10.574  18.773  19.364  1.00  0.00      WT1  H
+ATOM    412  OH2 TIP3W1829      11.780  13.509   0.983  1.00  0.00      WT1  O
+ATOM    413  H1  TIP3W1829      12.311  13.422   1.794  1.00  0.00      WT1  H
+ATOM    414  H2  TIP3W1829      12.379  13.816   0.300  1.00  0.00      WT1  H
+ATOM    415  OH2 TIP3W1830      13.410  13.796   3.206  1.00  0.00      WT1  O
+ATOM    416  H1  TIP3W1830      12.860  13.342   3.952  1.00  0.00      WT1  H
+ATOM    417  H2  TIP3W1830      14.378  13.624   3.486  1.00  0.00      WT1  H
+ATOM    418  OH2 TIP3W1831       7.314   0.228   9.152  1.00  0.00      WT1  O
+ATOM    419  H1  TIP3W1831       7.447   0.196   8.157  1.00  0.00      WT1  H
+ATOM    420  H2  TIP3W1831       8.219   0.336   9.426  1.00  0.00      WT1  H
+ATOM    421  OH2 TIP3W1853       0.289  10.538  13.468  1.00  0.00      WT1  O
+ATOM    422  H1  TIP3W1853       0.286  10.937  12.602  1.00  0.00      WT1  H
+ATOM    423  H2  TIP3W1853       1.262  10.357  13.669  1.00  0.00      WT1  H
+ATOM    424  OH2 TIP3W1856      12.440  12.407   5.370  1.00  0.00      WT1  O
+ATOM    425  H1  TIP3W1856      11.652  11.887   5.105  1.00  0.00      WT1  H
+ATOM    426  H2  TIP3W1856      12.893  11.867   5.977  1.00  0.00      WT1  H
+ATOM    427  OH2 TIP3W1871       6.968  11.629   2.353  1.00  0.00      WT1  O
+ATOM    428  H1  TIP3W1871       6.575  10.896   1.807  1.00  0.00      WT1  H
+ATOM    429  H2  TIP3W1871       7.083  12.290   1.590  1.00  0.00      WT1  H
+ATOM    430  OH2 TIP3W1873      13.533  10.550   7.160  1.00  0.00      WT1  O
+ATOM    431  H1  TIP3W1873      12.608  10.309   7.490  1.00  0.00      WT1  H
+ATOM    432  H2  TIP3W1873      14.008  10.940   7.925  1.00  0.00      WT1  H
+ATOM    433  OH2 TIP3W1874      13.043  18.831  22.933  1.00  0.00      WT1  O
+ATOM    434  H1  TIP3W1874      13.439  17.936  22.986  1.00  0.00      WT1  H
+ATOM    435  H2  TIP3W1874      12.139  18.764  23.145  1.00  0.00      WT1  H
+ATOM    436  OH2 TIP3W1894      11.706  15.811  16.829  1.00  0.00      WT1  O
+ATOM    437  H1  TIP3W1894      10.892  16.347  16.590  1.00  0.00      WT1  H
+ATOM    438  H2  TIP3W1894      12.344  16.466  17.162  1.00  0.00      WT1  H
+ATOM    439  OH2 TIP3W1911      11.642  19.030   4.866  1.00  0.00      WT1  O
+ATOM    440  H1  TIP3W1911      10.752  18.786   5.209  1.00  0.00      WT1  H
+ATOM    441  H2  TIP3W1911      11.534  19.147   3.897  1.00  0.00      WT1  H
+ATOM    442  OH2 TIP3W1912      13.550  21.522   9.565  1.00  0.00      WT1  O
+ATOM    443  H1  TIP3W1912      13.279  21.744   8.655  1.00  0.00      WT1  H
+ATOM    444  H2  TIP3W1912      13.859  22.419   9.914  1.00  0.00      WT1  H
+ATOM    445  OH2 TIP3W1914      12.001  20.877  14.108  1.00  0.00      WT1  O
+ATOM    446  H1  TIP3W1914      12.060  21.566  14.774  1.00  0.00      WT1  H
+ATOM    447  H2  TIP3W1914      11.186  21.104  13.629  1.00  0.00      WT1  H
+ATOM    448  OH2 TIP3W1915      12.814  17.906   7.383  1.00  0.00      WT1  O
+ATOM    449  H1  TIP3W1915      13.379  17.410   6.688  1.00  0.00      WT1  H
+ATOM    450  H2  TIP3W1915      11.963  17.994   6.954  1.00  0.00      WT1  H
+ATOM    451  OH2 TIP3W1952      15.989  19.751   4.862  1.00  0.00      WT1  O
+ATOM    452  H1  TIP3W1952      15.952  20.632   4.460  1.00  0.00      WT1  H
+ATOM    453  H2  TIP3W1952      15.557  19.210   4.188  1.00  0.00      WT1  H
+ATOM    454  OH2 TIP3W2123      10.963   1.737  11.790  1.00  0.00      WT1  O
+ATOM    455  H1  TIP3W2123      10.319   2.240  11.334  1.00  0.00      WT1  H
+ATOM    456  H2  TIP3W2123      11.709   2.167  11.210  1.00  0.00      WT1  H
+ATOM    457  OH2 TIP3W2163       5.526   8.369  14.858  1.00  0.00      WT1  O
+ATOM    458  H1  TIP3W2163       4.950   8.218  14.072  1.00  0.00      WT1  H
+ATOM    459  H2  TIP3W2163       4.945   8.919  15.363  1.00  0.00      WT1  H
+ATOM    460  OH2 TIP3W2165      14.776   4.939  12.443  1.00  0.00      WT1  O
+ATOM    461  H1  TIP3W2165      14.636   5.952  12.252  1.00  0.00      WT1  H
+ATOM    462  H2  TIP3W2165      13.865   4.712  12.604  1.00  0.00      WT1  H
+ATOM    463  OH2 TIP3W2167       7.529   4.508   1.396  1.00  0.00      WT1  O
+ATOM    464  H1  TIP3W2167       8.313   4.582   0.857  1.00  0.00      WT1  H
+ATOM    465  H2  TIP3W2167       6.783   4.511   0.768  1.00  0.00      WT1  H
+ATOM    466  OH2 TIP3W2172      11.435   0.836  22.059  1.00  0.00      WT1  O
+ATOM    467  H1  TIP3W2172      11.858   0.103  21.657  1.00  0.00      WT1  H
+ATOM    468  H2  TIP3W2172      12.219   1.281  22.508  1.00  0.00      WT1  H
+ATOM    469  OH2 TIP3W2227      11.200   4.151   3.471  1.00  0.00      WT1  O
+ATOM    470  H1  TIP3W2227      12.053   4.360   3.928  1.00  0.00      WT1  H
+ATOM    471  H2  TIP3W2227      10.572   4.426   4.138  1.00  0.00      WT1  H
+ATOM    472  OH2 TIP3W2231       4.884   4.081  13.713  1.00  0.00      WT1  O
+ATOM    473  H1  TIP3W2231       4.970   4.746  14.373  1.00  0.00      WT1  H
+ATOM    474  H2  TIP3W2231       3.932   3.975  13.593  1.00  0.00      WT1  H
+ATOM    475  OH2 TIP3W2244      13.867   4.624   3.954  1.00  0.00      WT1  O
+ATOM    476  H1  TIP3W2244      14.067   4.641   4.904  1.00  0.00      WT1  H
+ATOM    477  H2  TIP3W2244      14.122   5.494   3.648  1.00  0.00      WT1  H
+ATOM    478  OH2 TIP3W2270       3.174  11.159   5.954  1.00  0.00      WT1  O
+ATOM    479  H1  TIP3W2270       3.904  11.073   5.352  1.00  0.00      WT1  H
+ATOM    480  H2  TIP3W2270       3.204  12.104   6.129  1.00  0.00      WT1  H
+ATOM    481  OH2 TIP3W2272      12.922   2.911  17.412  1.00  0.00      WT1  O
+ATOM    482  H1  TIP3W2272      12.421   2.431  18.089  1.00  0.00      WT1  H
+ATOM    483  H2  TIP3W2272      12.240   2.996  16.701  1.00  0.00      WT1  H
+ATOM    484  OH2 TIP3W2277      13.644   7.961  20.946  1.00  0.00      WT1  O
+ATOM    485  H1  TIP3W2277      13.183   7.158  20.680  1.00  0.00      WT1  H
+ATOM    486  H2  TIP3W2277      13.018   8.315  21.687  1.00  0.00      WT1  H
+ATOM    487  OH2 TIP3W2280       6.612   3.396  17.042  1.00  0.00      WT1  O
+ATOM    488  H1  TIP3W2280       6.138   2.987  17.830  1.00  0.00      WT1  H
+ATOM    489  H2  TIP3W2280       6.248   2.883  16.306  1.00  0.00      WT1  H
+ATOM    490  OH2 TIP3W2288       3.628  15.453   9.684  1.00  0.00      WT1  O
+ATOM    491  H1  TIP3W2288       3.604  16.368   9.365  1.00  0.00      WT1  H
+ATOM    492  H2  TIP3W2288       3.266  15.478  10.592  1.00  0.00      WT1  H
+ATOM    493  OH2 TIP3W2293       1.641  18.264   8.136  1.00  0.00      WT1  O
+ATOM    494  H1  TIP3W2293       0.755  18.490   8.008  1.00  0.00      WT1  H
+ATOM    495  H2  TIP3W2293       1.981  19.003   8.665  1.00  0.00      WT1  H
+ATOM    496  OH2 TIP3W2295       8.716   0.819  21.571  1.00  0.00      WT1  O
+ATOM    497  H1  TIP3W2295       8.359   0.399  22.460  1.00  0.00      WT1  H
+ATOM    498  H2  TIP3W2295       9.622   1.046  21.690  1.00  0.00      WT1  H
+ATOM    499  OH2 TIP3W2309      14.269  10.001   4.369  1.00  0.00      WT1  O
+ATOM    500  H1  TIP3W2309      14.973  10.528   4.752  1.00  0.00      WT1  H
+ATOM    501  H2  TIP3W2309      13.690   9.859   5.092  1.00  0.00      WT1  H
+ATOM    502  OH2 TIP3W2311      14.691  13.817   9.050  1.00  0.00      WT1  O
+ATOM    503  H1  TIP3W2311      15.162  14.372   8.385  1.00  0.00      WT1  H
+ATOM    504  H2  TIP3W2311      13.821  14.250   9.113  1.00  0.00      WT1  H
+ATOM    505  OH2 TIP3W2316      12.273   5.424  10.404  1.00  0.00      WT1  O
+ATOM    506  H1  TIP3W2316      12.384   4.472  10.210  1.00  0.00      WT1  H
+ATOM    507  H2  TIP3W2316      13.153   5.714  10.501  1.00  0.00      WT1  H
+ATOM    508  OH2 TIP3W2317       3.759  13.253  15.143  1.00  0.00      WT1  O
+ATOM    509  H1  TIP3W2317       3.552  13.546  16.059  1.00  0.00      WT1  H
+ATOM    510  H2  TIP3W2317       2.862  13.321  14.740  1.00  0.00      WT1  H
+ATOM    511  OH2 TIP3W2335       7.319  14.432  15.015  1.00  0.00      WT1  O
+ATOM    512  H1  TIP3W2335       7.633  15.319  14.742  1.00  0.00      WT1  H
+ATOM    513  H2  TIP3W2335       7.702  14.303  15.933  1.00  0.00      WT1  H
+ATOM    514  OH2 TIP3W2357       3.117  11.819  10.070  1.00  0.00      WT1  O
+ATOM    515  H1  TIP3W2357       3.490  12.496   9.523  1.00  0.00      WT1  H
+ATOM    516  H2  TIP3W2357       3.937  11.583  10.539  1.00  0.00      WT1  H
+ATOM    517  OH2 TIP3W2358       0.549  16.393  10.366  1.00  0.00      WT1  O
+ATOM    518  H1  TIP3W2358       1.292  16.322  11.016  1.00  0.00      WT1  H
+ATOM    519  H2  TIP3W2358       0.665  17.283   9.972  1.00  0.00      WT1  H
+ATOM    520  OH2 TIP3W2607      10.050   5.605   5.758  1.00  0.00      WT1  O
+ATOM    521  H1  TIP3W2607      10.155   6.554   5.556  1.00  0.00      WT1  H
+ATOM    522  H2  TIP3W2607      10.797   5.389   6.309  1.00  0.00      WT1  H
+ATOM    523  OH2 TIP3W2608       7.881   3.518   5.700  1.00  0.00      WT1  O
+ATOM    524  H1  TIP3W2608       8.550   4.225   5.812  1.00  0.00      WT1  H
+ATOM    525  H2  TIP3W2608       7.070   3.834   6.169  1.00  0.00      WT1  H
+ATOM    526  OH2 TIP3W2634       8.559   3.515  11.535  1.00  0.00      WT1  O
+ATOM    527  H1  TIP3W2634       8.435   4.298  12.155  1.00  0.00      WT1  H
+ATOM    528  H2  TIP3W2634       7.955   2.899  11.952  1.00  0.00      WT1  H
+ATOM    529  OH2 TIP3W2669      13.039  10.511  11.777  1.00  0.00      WT1  O
+ATOM    530  H1  TIP3W2669      13.825  10.589  11.282  1.00  0.00      WT1  H
+ATOM    531  H2  TIP3W2669      12.883  11.473  11.916  1.00  0.00      WT1  H
+ATOM    532  OH2 TIP3W2691      15.316   3.976  15.033  1.00  0.00      WT1  O
+ATOM    533  H1  TIP3W2691      15.353   4.265  14.065  1.00  0.00      WT1  H
+ATOM    534  H2  TIP3W2691      14.585   4.533  15.460  1.00  0.00      WT1  H
+ATOM    535  OH2 TIP3W2694       8.400   5.552  13.557  1.00  0.00      WT1  O
+ATOM    536  H1  TIP3W2694       9.070   5.240  14.185  1.00  0.00      WT1  H
+ATOM    537  H2  TIP3W2694       7.739   5.945  14.163  1.00  0.00      WT1  H
+ATOM    538  OH2 TIP3W2714       4.281  21.161  19.066  1.00  0.00      WT1  O
+ATOM    539  H1  TIP3W2714       5.157  21.058  19.381  1.00  0.00      WT1  H
+ATOM    540  H2  TIP3W2714       4.169  22.110  18.904  1.00  0.00      WT1  H
+ATOM    541  OH2 TIP3W2732      13.870   7.474  12.187  1.00  0.00      WT1  O
+ATOM    542  H1  TIP3W2732      13.209   8.073  12.633  1.00  0.00      WT1  H
+ATOM    543  H2  TIP3W2732      14.457   8.029  11.659  1.00  0.00      WT1  H
+ATOM    544  OH2 TIP3W2735      13.600  17.247   9.998  1.00  0.00      WT1  O
+ATOM    545  H1  TIP3W2735      13.256  16.385  10.107  1.00  0.00      WT1  H
+ATOM    546  H2  TIP3W2735      13.616  17.337   9.047  1.00  0.00      WT1  H
+ATOM    547  OH2 TIP3W2758      10.099  18.083  21.099  1.00  0.00      WT1  O
+ATOM    548  H1  TIP3W2758      10.453  17.258  20.699  1.00  0.00      WT1  H
+ATOM    549  H2  TIP3W2758       9.398  17.746  21.690  1.00  0.00      WT1  H
+ATOM    550  OH2 TIP3W2778      15.465   7.955  17.814  1.00  0.00      WT1  O
+ATOM    551  H1  TIP3W2778      15.150   7.979  16.932  1.00  0.00      WT1  H
+ATOM    552  H2  TIP3W2778      14.706   7.563  18.306  1.00  0.00      WT1  H
+ATOM    553  OH2 TIP3W3010       9.016   4.086   8.814  1.00  0.00      WT1  O
+ATOM    554  H1  TIP3W3010       9.377   5.001   8.813  1.00  0.00      WT1  H
+ATOM    555  H2  TIP3W3010       8.726   3.741   9.661  1.00  0.00      WT1  H
+ATOM    556  OH2 TIP3W3072       6.439   5.144   7.455  1.00  0.00      WT1  O
+ATOM    557  H1  TIP3W3072       7.310   4.836   7.837  1.00  0.00      WT1  H
+ATOM    558  H2  TIP3W3072       6.121   5.819   8.116  1.00  0.00      WT1  H
+ATOM    559  OH2 TIP3W3096      13.331   4.563  23.416  1.00  0.00      WT1  O
+ATOM    560  H1  TIP3W3096      14.315   4.772  23.360  1.00  0.00      WT1  H
+ATOM    561  H2  TIP3W3096      13.215   3.678  23.134  1.00  0.00      WT1  H
+ATOM    562  OH2 TIP3W3134      11.401  21.480  17.136  1.00  0.00      WT1  O
+ATOM    563  H1  TIP3W3134      11.522  22.112  17.856  1.00  0.00      WT1  H
+ATOM    564  H2  TIP3W3134      11.255  20.672  17.636  1.00  0.00      WT1  H
+ATOM    565  OH2 TIP3W3173      12.076   4.645  13.566  1.00  0.00      WT1  O
+ATOM    566  H1  TIP3W3173      12.000   5.522  13.148  1.00  0.00      WT1  H
+ATOM    567  H2  TIP3W3173      11.827   4.835  14.443  1.00  0.00      WT1  H
+ATOM    568  OH2 TIP3W3177       9.131   1.075  15.841  1.00  0.00      WT1  O
+ATOM    569  H1  TIP3W3177       9.948   1.463  15.412  1.00  0.00      WT1  H
+ATOM    570  H2  TIP3W3177       9.113   0.161  15.464  1.00  0.00      WT1  H
+ATOM    571  OH2 TIP3W3196       7.694   8.338  16.687  1.00  0.00      WT1  O
+ATOM    572  H1  TIP3W3196       7.323   8.081  17.508  1.00  0.00      WT1  H
+ATOM    573  H2  TIP3W3196       6.991   8.476  16.072  1.00  0.00      WT1  H
+ATOM    574  OH2 TIP3W3218      11.912  13.212  19.726  1.00  0.00      WT1  O
+ATOM    575  H1  TIP3W3218      12.854  13.225  19.881  1.00  0.00      WT1  H
+ATOM    576  H2  TIP3W3218      11.504  12.764  20.555  1.00  0.00      WT1  H
+ATOM    577  OH2 TIP3W3223       5.115  19.820  22.632  1.00  0.00      WT1  O
+ATOM    578  H1  TIP3W3223       4.270  19.752  22.092  1.00  0.00      WT1  H
+ATOM    579  H2  TIP3W3223       5.800  19.585  21.996  1.00  0.00      WT1  H
+ATOM    580  OH2 TIP3W3303      14.170  23.047  20.478  1.00  0.00      WT1  O
+ATOM    581  H1  TIP3W3303      15.015  22.883  20.902  1.00  0.00      WT1  H
+ATOM    582  H2  TIP3W3303      13.757  22.177  20.579  1.00  0.00      WT1  H
+ATOM    583  OH2 TIP3W3304      13.163  20.489  20.636  1.00  0.00      WT1  O
+ATOM    584  H1  TIP3W3304      12.450  20.171  20.104  1.00  0.00      WT1  H
+ATOM    585  H2  TIP3W3304      13.220  19.875  21.393  1.00  0.00      WT1  H
+ATOM    586  OH2 TIP3W3447      11.316   2.273   7.956  1.00  0.00      WT1  O
+ATOM    587  H1  TIP3W3447      11.391   1.358   8.151  1.00  0.00      WT1  H
+ATOM    588  H2  TIP3W3447      10.423   2.479   8.181  1.00  0.00      WT1  H
+ATOM    589  OH2 TIP3W3545      10.407   6.649   8.888  1.00  0.00      WT1  O
+ATOM    590  H1  TIP3W3545       9.810   7.215   9.386  1.00  0.00      WT1  H
+ATOM    591  H2  TIP3W3545      11.077   6.417   9.547  1.00  0.00      WT1  H
+ATOM    592  OH2 TIP3W3596       7.574  19.420   4.717  1.00  0.00      WT1  O
+ATOM    593  H1  TIP3W3596       7.704  19.335   3.679  1.00  0.00      WT1  H
+ATOM    594  H2  TIP3W3596       7.970  20.255   4.957  1.00  0.00      WT1  H
+ATOM    595  OH2 TIP3W3650      12.254  19.676   2.229  1.00  0.00      WT1  O
+ATOM    596  H1  TIP3W3650      12.678  20.538   2.358  1.00  0.00      WT1  H
+ATOM    597  H2  TIP3W3650      12.115  19.535   1.250  1.00  0.00      WT1  H
+ATOM    598  OH2 TIP3W3660      14.036   7.730   6.644  1.00  0.00      WT1  O
+ATOM    599  H1  TIP3W3660      14.358   7.138   7.346  1.00  0.00      WT1  H
+ATOM    600  H2  TIP3W3660      13.886   8.589   7.123  1.00  0.00      WT1  H
+ATOM    601  OH2 TIP3W3977       8.900   7.310  11.290  1.00  0.00      WT1  O
+ATOM    602  H1  TIP3W3977       8.739   6.706  12.078  1.00  0.00      WT1  H
+ATOM    603  H2  TIP3W3977       9.555   8.003  11.531  1.00  0.00      WT1  H
+ATOM    604  OH2 TIP3W4012       9.495  14.416   1.979  1.00  0.00      WT1  O
+ATOM    605  H1  TIP3W4012      10.354  14.203   1.548  1.00  0.00      WT1  H
+ATOM    606  H2  TIP3W4012       9.165  13.566   2.099  1.00  0.00      WT1  H
+ATOM    607  OH2 TIP3W4036      13.605   5.353  19.280  1.00  0.00      WT1  O
+ATOM    608  H1  TIP3W4036      13.658   4.527  18.812  1.00  0.00      WT1  H
+ATOM    609  H2  TIP3W4036      12.688   5.367  19.516  1.00  0.00      WT1  H
+ATOM    610  OH2 TIP3W4074       7.334  17.973   7.090  1.00  0.00      WT1  O
+ATOM    611  H1  TIP3W4074       7.571  18.390   6.200  1.00  0.00      WT1  H
+ATOM    612  H2  TIP3W4074       6.533  17.444   6.885  1.00  0.00      WT1  H
+ATOM    613  OH2 TIP3W4077      13.912  11.040  17.383  1.00  0.00      WT1  O
+ATOM    614  H1  TIP3W4077      13.913  10.932  16.423  1.00  0.00      WT1  H
+ATOM    615  H2  TIP3W4077      13.612  11.935  17.518  1.00  0.00      WT1  H
+ATOM    616  OH2 TIP3W4501      14.682  11.334  14.388  1.00  0.00      WT1  O
+ATOM    617  H1  TIP3W4501      15.236  11.941  13.876  1.00  0.00      WT1  H
+ATOM    618  H2  TIP3W4501      14.266  10.683  13.763  1.00  0.00      WT1  H
+ATOM    619  OH2 TIP3W4515      12.414   9.004  13.909  1.00  0.00      WT1  O
+ATOM    620  H1  TIP3W4515      11.523   8.931  14.184  1.00  0.00      WT1  H
+ATOM    621  H2  TIP3W4515      12.375   9.766  13.286  1.00  0.00      WT1  H
+ATOM    622  OH2 TIP3W4809      15.898   3.293   1.648  1.00  0.00      WT1  O
+ATOM    623  H1  TIP3W4809      15.837   3.977   2.359  1.00  0.00      WT1  H
+ATOM    624  H2  TIP3W4809      15.065   2.796   1.789  1.00  0.00      WT1  H
+ATOM    625  OH2 TIP3W6240       3.080   0.949  11.788  1.00  0.00      WT1  O
+ATOM    626  H1  TIP3W6240       3.690   0.500  11.172  1.00  0.00      WT1  H
+ATOM    627  H2  TIP3W6240       2.196   0.556  11.641  1.00  0.00      WT1  H
+ATOM    628  OH2 TIP3W6671       0.897  12.813  20.940  1.00  0.00      WT1  O
+ATOM    629  H1  TIP3W6671       1.234  13.577  21.489  1.00  0.00      WT1  H
+ATOM    630  H2  TIP3W6671       1.110  12.083  21.442  1.00  0.00      WT1  H
+ATOM    631  OH2 TIP3W7222       6.255   9.802   0.364  1.00  0.00      WT1  O
+ATOM    632  H1  TIP3W7222       6.954   9.121   0.671  1.00  0.00      WT1  H
+ATOM    633  H2  TIP3W7222       5.459   9.264   0.196  1.00  0.00      WT1  H
+ATOM    634  OH2 TIP3W7479       6.140   3.669   3.704  1.00  0.00      WT1  O
+ATOM    635  H1  TIP3W7479       6.732   3.837   2.949  1.00  0.00      WT1  H
+ATOM    636  H2  TIP3W7479       6.807   3.408   4.378  1.00  0.00      WT1  H
+ATOM    637  OH2 TIP3W7510       5.150  11.685  11.994  1.00  0.00      WT1  O
+ATOM    638  H1  TIP3W7510       5.312  12.641  12.020  1.00  0.00      WT1  H
+ATOM    639  H2  TIP3W7510       5.614  11.405  12.778  1.00  0.00      WT1  H
+ATOM    640  OH2 TIP3W7563       5.196  19.304  15.315  1.00  0.00      WT1  O
+ATOM    641  H1  TIP3W7563       5.227  20.213  14.942  1.00  0.00      WT1  H
+ATOM    642  H2  TIP3W7563       5.252  18.720  14.569  1.00  0.00      WT1  H
+ATOM    643  OH2 TIP3W7630       2.179  13.464   7.177  1.00  0.00      WT1  O
+ATOM    644  H1  TIP3W7630       2.719  14.061   7.737  1.00  0.00      WT1  H
+ATOM    645  H2  TIP3W7630       1.640  13.021   7.843  1.00  0.00      WT1  H
+ATOM    646  OH2 TIP3W7631       1.926  21.439  17.027  1.00  0.00      WT1  O
+ATOM    647  H1  TIP3W7631       2.672  21.817  16.545  1.00  0.00      WT1  H
+ATOM    648  H2  TIP3W7631       2.398  20.912  17.662  1.00  0.00      WT1  H
+ATOM    649  OH2 TIP3W7707       0.688   2.781   7.114  1.00  0.00      WT1  O
+ATOM    650  H1  TIP3W7707       1.488   3.190   6.703  1.00  0.00      WT1  H
+ATOM    651  H2  TIP3W7707       0.053   3.429   6.930  1.00  0.00      WT1  H
+ATOM    652  OH2 TIP3W7985       0.449   7.366   9.140  1.00  0.00      WT1  O
+ATOM    653  H1  TIP3W7985       0.202   6.479   9.095  1.00  0.00      WT1  H
+ATOM    654  H2  TIP3W7985       0.796   7.563   8.256  1.00  0.00      WT1  H
+ATOM    655  OH2 TIP3W8023       0.913  12.320   0.937  1.00  0.00      WT1  O
+ATOM    656  H1  TIP3W8023       0.623  11.700   0.268  1.00  0.00      WT1  H
+ATOM    657  H2  TIP3W8023       1.290  11.784   1.628  1.00  0.00      WT1  H
+ATOM    658  OH2 TIP3W8029       7.889  16.997  14.360  1.00  0.00      WT1  O
+ATOM    659  H1  TIP3W8029       7.935  17.181  13.358  1.00  0.00      WT1  H
+ATOM    660  H2  TIP3W8029       8.602  17.562  14.734  1.00  0.00      WT1  H
+ATOM    661  OH2 TIP3W8046       3.230  22.882  11.736  1.00  0.00      WT1  O
+ATOM    662  H1  TIP3W8046       3.601  21.950  11.670  1.00  0.00      WT1  H
+ATOM    663  H2  TIP3W8046       2.861  22.992  10.853  1.00  0.00      WT1  H
+ATOM    664  OH2 TIP3W8064       4.620  22.335   7.130  1.00  0.00      WT1  O
+ATOM    665  H1  TIP3W8064       3.754  22.591   7.590  1.00  0.00      WT1  H
+ATOM    666  H2  TIP3W8064       5.178  22.349   7.907  1.00  0.00      WT1  H
+ATOM    667  OH2 TIP3W8068       1.124  22.962  13.514  1.00  0.00      WT1  O
+ATOM    668  H1  TIP3W8068       1.837  22.901  12.860  1.00  0.00      WT1  H
+ATOM    669  H2  TIP3W8068       0.685  23.799  13.310  1.00  0.00      WT1  H
+ATOM    670  OH2 TIP3W8364       8.561  10.924  16.881  1.00  0.00      WT1  O
+ATOM    671  H1  TIP3W8364       7.916  11.188  16.202  1.00  0.00      WT1  H
+ATOM    672  H2  TIP3W8364       8.309  10.008  17.123  1.00  0.00      WT1  H
+ATOM    673  OH2 TIP3W8403       4.751  19.009   2.814  1.00  0.00      WT1  O
+ATOM    674  H1  TIP3W8403       4.754  18.978   3.760  1.00  0.00      WT1  H
+ATOM    675  H2  TIP3W8403       5.300  18.306   2.612  1.00  0.00      WT1  H
+ATOM    676  OH2 TIP3W8411       3.406   0.117  14.493  1.00  0.00      WT1  O
+ATOM    677  H1  TIP3W8411       3.348   0.244  13.546  1.00  0.00      WT1  H
+ATOM    678  H2  TIP3W8411       4.378   0.190  14.724  1.00  0.00      WT1  H
+ATOM    679  OH2 TIP3W8425       2.278   3.922   1.200  1.00  0.00      WT1  O
+ATOM    680  H1  TIP3W8425       2.701   3.392   0.560  1.00  0.00      WT1  H
+ATOM    681  H2  TIP3W8425       1.556   3.406   1.415  1.00  0.00      WT1  H
+ATOM    682  OH2 TIP3W8441       6.246  21.216  13.564  1.00  0.00      WT1  O
+ATOM    683  H1  TIP3W8441       7.127  21.533  13.794  1.00  0.00      WT1  H
+ATOM    684  H2  TIP3W8441       5.802  22.075  13.455  1.00  0.00      WT1  H
+ATOM    685  OH2 TIP3W8466       5.348  15.459   5.988  1.00  0.00      WT1  O
+ATOM    686  H1  TIP3W8466       4.942  16.211   6.465  1.00  0.00      WT1  H
+ATOM    687  H2  TIP3W8466       4.964  14.679   6.422  1.00  0.00      WT1  H
+ATOM    688  OH2 TIP3W8468       1.312  13.577  13.829  1.00  0.00      WT1  O
+ATOM    689  H1  TIP3W8468       1.594  13.350  12.963  1.00  0.00      WT1  H
+ATOM    690  H2  TIP3W8468       0.905  14.443  13.634  1.00  0.00      WT1  H
+ATOM    691  OH2 TIP3W8491      10.395  21.375  22.397  1.00  0.00      WT1  O
+ATOM    692  H1  TIP3W8491      10.900  20.680  22.794  1.00  0.00      WT1  H
+ATOM    693  H2  TIP3W8491      10.682  22.154  22.828  1.00  0.00      WT1  H
+ATOM    694  OH2 TIP3W8528       6.013  16.085   3.326  1.00  0.00      WT1  O
+ATOM    695  H1  TIP3W8528       6.016  16.035   4.292  1.00  0.00      WT1  H
+ATOM    696  H2  TIP3W8528       5.249  15.516   3.046  1.00  0.00      WT1  H
+ATOM    697  OH2 TIP3W8534       2.184  22.110   9.500  1.00  0.00      WT1  O
+ATOM    698  H1  TIP3W8534       1.913  21.297   9.998  1.00  0.00      WT1  H
+ATOM    699  H2  TIP3W8534       1.389  22.233   8.964  1.00  0.00      WT1  H
+ATOM    700  OH2 TIP3W8536       3.207  13.979  17.772  1.00  0.00      WT1  O
+ATOM    701  H1  TIP3W8536       3.947  14.082  18.373  1.00  0.00      WT1  H
+ATOM    702  H2  TIP3W8536       2.585  14.685  17.921  1.00  0.00      WT1  H
+ATOM    703  OH2 TIP3W8548      13.639  16.098   5.269  1.00  0.00      WT1  O
+ATOM    704  H1  TIP3W8548      14.099  15.394   4.872  1.00  0.00      WT1  H
+ATOM    705  H2  TIP3W8548      12.755  15.724   5.343  1.00  0.00      WT1  H
+ATOM    706  OH2 TIP3W8556       1.981  16.635  18.663  1.00  0.00      WT1  O
+ATOM    707  H1  TIP3W8556       1.921  17.181  19.529  1.00  0.00      WT1  H
+ATOM    708  H2  TIP3W8556       2.656  17.117  18.156  1.00  0.00      WT1  H
+ATOM    709  OH2 TIP3W8760      13.457  20.491   6.545  1.00  0.00      WT1  O
+ATOM    710  H1  TIP3W8760      13.544  19.713   6.959  1.00  0.00      WT1  H
+ATOM    711  H2  TIP3W8760      13.199  20.170   5.601  1.00  0.00      WT1  H
+ATOM    712  OH2 TIP3W8780       3.438   8.099   0.316  1.00  0.00      WT1  O
+ATOM    713  H1  TIP3W8780       2.547   7.847   0.577  1.00  0.00      WT1  H
+ATOM    714  H2  TIP3W8780       3.889   7.775   1.093  1.00  0.00      WT1  H
+ATOM    715  OH2 TIP3W8801       9.016  15.690   9.485  1.00  0.00      WT1  O
+ATOM    716  H1  TIP3W8801       9.158  14.769   9.701  1.00  0.00      WT1  H
+ATOM    717  H2  TIP3W8801       8.537  15.554   8.652  1.00  0.00      WT1  H
+ATOM    718  OH2 TIP3W8822       1.562   6.536  12.239  1.00  0.00      WT1  O
+ATOM    719  H1  TIP3W8822       0.960   7.250  12.049  1.00  0.00      WT1  H
+ATOM    720  H2  TIP3W8822       1.197   5.827  11.553  1.00  0.00      WT1  H
+ATOM    721  OH2 TIP3W8829       1.314   9.385   7.173  1.00  0.00      WT1  O
+ATOM    722  H1  TIP3W8829       1.333   8.706   6.444  1.00  0.00      WT1  H
+ATOM    723  H2  TIP3W8829       2.056   9.953   6.980  1.00  0.00      WT1  H
+ATOM    724  OH2 TIP3W8843       7.572   0.420   3.478  1.00  0.00      WT1  O
+ATOM    725  H1  TIP3W8843       7.636   0.339   2.503  1.00  0.00      WT1  H
+ATOM    726  H2  TIP3W8843       6.628   0.234   3.530  1.00  0.00      WT1  H
+ATOM    727  OH2 TIP3W8845       1.133   7.080   5.078  1.00  0.00      WT1  O
+ATOM    728  H1  TIP3W8845       1.201   7.102   4.137  1.00  0.00      WT1  H
+ATOM    729  H2  TIP3W8845       0.358   6.549   5.302  1.00  0.00      WT1  H
+ATOM    730  OH2 TIP3W8865      11.515  22.342   4.827  1.00  0.00      WT1  O
+ATOM    731  H1  TIP3W8865      10.875  21.911   4.185  1.00  0.00      WT1  H
+ATOM    732  H2  TIP3W8865      11.205  21.919   5.694  1.00  0.00      WT1  H
+ATOM    733  OH2 TIP3W8869       5.279   5.755  11.457  1.00  0.00      WT1  O
+ATOM    734  H1  TIP3W8869       4.504   5.333  10.967  1.00  0.00      WT1  H
+ATOM    735  H2  TIP3W8869       5.564   4.986  12.019  1.00  0.00      WT1  H
+ATOM    736  OH2 TIP3W8887       8.890  21.041  16.070  1.00  0.00      WT1  O
+ATOM    737  H1  TIP3W8887       8.698  21.572  15.300  1.00  0.00      WT1  H
+ATOM    738  H2  TIP3W8887       9.800  21.340  16.244  1.00  0.00      WT1  H
+ATOM    739  OH2 TIP3W8895       6.000  11.283  22.324  1.00  0.00      WT1  O
+ATOM    740  H1  TIP3W8895       5.866  12.057  22.939  1.00  0.00      WT1  H
+ATOM    741  H2  TIP3W8895       5.863  11.634  21.452  1.00  0.00      WT1  H
+ATOM    742  OH2 TIP3W8905       7.834  14.408   7.527  1.00  0.00      WT1  O
+ATOM    743  H1  TIP3W8905       7.105  14.717   6.993  1.00  0.00      WT1  H
+ATOM    744  H2  TIP3W8905       8.194  13.714   6.926  1.00  0.00      WT1  H
+ATOM    745  OH2 TIP3W8931       5.667  11.812  19.542  1.00  0.00      WT1  O
+ATOM    746  H1  TIP3W8931       5.647  12.743  19.497  1.00  0.00      WT1  H
+ATOM    747  H2  TIP3W8931       5.889  11.629  18.618  1.00  0.00      WT1  H
+ATOM    748  OH2 TIP3W8932      12.997  18.576  15.207  1.00  0.00      WT1  O
+ATOM    749  H1  TIP3W8932      12.617  19.193  14.493  1.00  0.00      WT1  H
+ATOM    750  H2  TIP3W8932      13.582  19.163  15.737  1.00  0.00      WT1  H
+ATOM    751  OH2 TIP3W8935       0.675  11.574  10.952  1.00  0.00      WT1  O
+ATOM    752  H1  TIP3W8935       1.597  11.546  10.574  1.00  0.00      WT1  H
+ATOM    753  H2  TIP3W8935       0.265  12.150  10.339  1.00  0.00      WT1  H
+ATOM    754  OH2 TIP3W8949       8.782  17.187   2.362  1.00  0.00      WT1  O
+ATOM    755  H1  TIP3W8949       8.004  16.786   2.797  1.00  0.00      WT1  H
+ATOM    756  H2  TIP3W8949       9.140  16.422   1.970  1.00  0.00      WT1  H
+ATOM    757  OH2 TIP3W8956       2.113   6.516  21.893  1.00  0.00      WT1  O
+ATOM    758  H1  TIP3W8956       2.170   5.576  22.160  1.00  0.00      WT1  H
+ATOM    759  H2  TIP3W8956       2.446   6.949  22.707  1.00  0.00      WT1  H
+ATOM    760  OH2 TIP3W8977       2.583  16.123  12.046  1.00  0.00      WT1  O
+ATOM    761  H1  TIP3W8977       3.491  16.508  12.059  1.00  0.00      WT1  H
+ATOM    762  H2  TIP3W8977       2.312  16.312  12.887  1.00  0.00      WT1  H
+ATOM    763  OH2 TIP3W8988       2.246  20.883   4.995  1.00  0.00      WT1  O
+ATOM    764  H1  TIP3W8988       1.611  20.097   4.885  1.00  0.00      WT1  H
+ATOM    765  H2  TIP3W8988       3.079  20.473   5.195  1.00  0.00      WT1  H
+ATOM    766  OH2 TIP3W9082       8.156  17.564  11.520  1.00  0.00      WT1  O
+ATOM    767  H1  TIP3W9082       8.355  18.345  10.921  1.00  0.00      WT1  H
+ATOM    768  H2  TIP3W9082       8.334  16.820  10.874  1.00  0.00      WT1  H
+ATOM    769  OH2 TIP3W9096       2.915  14.197   3.393  1.00  0.00      WT1  O
+ATOM    770  H1  TIP3W9096       2.155  14.414   3.916  1.00  0.00      WT1  H
+ATOM    771  H2  TIP3W9096       2.719  13.333   3.011  1.00  0.00      WT1  H
+ATOM    772  OH2 TIP3W9226       8.578   0.832   6.351  1.00  0.00      WT1  O
+ATOM    773  H1  TIP3W9226       7.928   0.530   5.693  1.00  0.00      WT1  H
+ATOM    774  H2  TIP3W9226       8.563   1.801   6.335  1.00  0.00      WT1  H
+ATOM    775  OH2 TIP3W9241       7.287  10.172  13.815  1.00  0.00      WT1  O
+ATOM    776  H1  TIP3W9241       6.631   9.473  14.077  1.00  0.00      WT1  H
+ATOM    777  H2  TIP3W9241       8.119   9.669  13.852  1.00  0.00      WT1  H
+ATOM    778  OH2 TIP3W9250       3.347  10.487  19.814  1.00  0.00      WT1  O
+ATOM    779  H1  TIP3W9250       2.792  10.955  19.188  1.00  0.00      WT1  H
+ATOM    780  H2  TIP3W9250       4.264  10.639  19.456  1.00  0.00      WT1  H
+END
diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/spce.lt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/spce.lt
new file mode 100644
index 0000000000..019911c19b
--- /dev/null
+++ b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/spce.lt
@@ -0,0 +1,52 @@
+# file "spce.lt" 
+#
+#    H1     H2
+#      \   /
+#        O
+
+SPCE {
+
+  write_once("In Init") {
+    # -- Default styles (for solo "SPCE" water) --
+    units        real
+    atom_style   full
+    # (Hybrid force fields were not necessary but are used for portability.)
+    pair_style   hybrid lj/charmm/coul/long 9.0 10.0 10.0
+    bond_style   hybrid harmonic
+    angle_style  hybrid harmonic
+    kspace_style pppm 0.0001
+    pair_modify  mix arithmetic
+  }
+
+  write("Data Atoms") {
+    $atom:O  $mol:. @atom:O -0.8476  0.0000000 0.00000 0.000000
+    $atom:H1 $mol:. @atom:H  0.4238  0.8164904 0.00000  0.5773590
+    $atom:H2 $mol:. @atom:H  0.4238  -0.8164904 0.00000 0.5773590
+  }
+
+  write_once("Data Masses") {
+    @atom:O 15.9994
+    @atom:H 1.008
+  }
+
+  write("Data Bonds") {
+    $bond:OH1 @bond:OH $atom:O $atom:H1
+    $bond:OH2 @bond:OH $atom:O $atom:H2
+  }
+
+  write("Data Angles") {
+    $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
+  }
+
+  write_once("In Settings") {
+    bond_coeff   @bond:OH     harmonic                 1000.0  1.0 
+    angle_coeff  @angle:HOH   harmonic                 1000.0  109.47
+    pair_coeff   @atom:O @atom:O  lj/charmm/coul/long  0.1553  3.166 
+    pair_coeff   @atom:H @atom:H  lj/charmm/coul/long  0.0     2.058
+    group spce type  @atom:O  @atom:H
+    fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH
+    # (Remember to "unfix" fShakeSPCE during minimization.)
+  }
+
+} # end of definition of "SPCE" water molecule type
+
diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/system.lt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/system.lt
new file mode 100644
index 0000000000..274d8aeb11
--- /dev/null
+++ b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/system.lt
@@ -0,0 +1,16 @@
+import "spce.lt"
+
+wat = new SPCE [260]
+
+
+
+
+
+
+
+# Open up the PDB file to count the number of water molecules inside.  (Or just
+# divide the number of atoms by 3). Put that in between the brackets ("[260]")
+#
+# The command above does not set the positions of the atoms.
+# So they will have to be loaded later from a PDB or an XYZ file.
+# (For example, using "moltemplate.sh -pdb solvate.pdb system.lt")
diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.npt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.npt
new file mode 100644
index 0000000000..4d8af42b5d
--- /dev/null
+++ b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.npt
@@ -0,0 +1,48 @@
+# PREREQUISITES:
+#
+#     You must use moltemplate.sh to create 3 files:
+#        system.data  system.in.init  system.in.settings
+#     (Follow the instructions in README_setup.sh, or run it using ./README_sh.)
+
+# ------------------------------- Initialization Section --------------------
+
+include         system.in.init
+
+# ------------------------------- Atom Definition Section -------------------
+
+read_data       system.data
+
+# ------------------------------- Settings Section --------------------------
+
+include         system.in.settings
+
+# ------------------------------- Run Section -------------------------------
+
+
+# -- minimization protocol --
+
+# Note: The minimization step is not necessary in this example.  However
+#       in general, it's always a good idea to minimize the system beforehand.
+# fShakeSPCE was defined in system.in.settings. It is incompatible with "minimize".
+unfix         fShakeSPCE
+minimize 1.0e-3 1.0e-5 100000 400000
+# Now read "system.in.settings" in order to redefine fShakeSPCE again:
+include       system.in.settings
+
+# -- simulation protocol --
+
+
+timestep        1.0
+dump            1 all custom 200 traj_npt.lammpstrj id mol type x y z ix iy iz
+fix             fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
+thermo          100
+
+run             10000
+
+# Now that the system's temperature has become more equilibrated,
+# we can increase the timestep:
+
+timestep        2.0
+run		50000
+
+write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.nvt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.nvt
new file mode 100644
index 0000000000..d039a5370f
--- /dev/null
+++ b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.nvt
@@ -0,0 +1,61 @@
+# PREREQUISITES:
+#
+#   1) You must use moltemplate.sh to create 3 files:
+#        system.data  system.in.init  system.in.settings
+#     (Follow the instructions in README_setup.sh, or run it using ./README_sh.)
+#   2) You must equilibrate the system beforehand using "run.in.npt".
+#      This will create the file "system_after_npt.data" which this file reads.
+#      (Note: I have not verified that this equilibration protocol works well.)
+
+# ------------------------------- Initialization Section --------------------
+
+include         system.in.init
+
+# ------------------------------- Atom Definition Section -------------------
+
+# Read the coordinates generated by an earlier NPT simulation
+
+read_data       system_after_npt.data
+
+
+# (The "write_restart" and "read_restart" commands were buggy in 2012, 
+#  but they should work also.  I prefer "write_data" and "read_data".)
+
+# ------------------------------- Settings Section --------------------------
+
+include         system.in.settings
+
+# ------------------------------- Run Section -------------------------------
+
+
+# -- minimization protocol --
+# Note: If you are reading the data file created by run.in.npt, 
+#       then you should not need to minimize the system beforehand.
+# fShakeSPCE was defined in system.in.settings.
+# (It is incompatible with "minimize".)
+
+unfix         fShakeSPCE
+minimize 1.0e-5 1.0e-7 100000 400000
+
+# Now read "system.in.settings" in order to redefine fShakeSPCE again:
+
+include       system.in.settings
+
+
+# -- simulation protocol --
+
+
+timestep        1.0
+dump            1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
+fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
+thermo          500
+
+run		10000
+
+# Now that the system's temperature has become more equilibrated,
+# we can increase the timestep:
+
+timestep        2.0
+run		50000
+
+write_data  system_after_nvt.data
diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/README.TXT b/tools/moltemplate/examples/misc_examples/menger_sponge/README.TXT
new file mode 100644
index 0000000000..6bc152b186
--- /dev/null
+++ b/tools/moltemplate/examples/misc_examples/menger_sponge/README.TXT
@@ -0,0 +1,45 @@
+NOTE: This example requires the "Al99.eam.alloy" file.
+      (It was not included in this directory because if its large size.)
+      As of 2012-11, I was able to obtain it here:
+      http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy
+      Copy it to the directory containing this README file.
+------------------------------------------------------------------------
+3D fractal test
+
+Moltemplate is useful for building larger molecular structures from 
+smaller pieces.  Although this simulation is of no scientific value, thiss 
+example illustrates how to build large (many-level) heirarchical objects 
+(Serpinski cubes) using moltemplate.  (This is also called a "Menger Sponge".)
+
+The files in this directory demonstrate a way to build a periodic lattice of 
+3-dimensional Serpinski-cubes (with 3 levels of recursive self-similarity).
+
+In this example, the basic indivisible units are 4-atoms of Aluminum 
+(arranged in a cubic FCC unit-cell for bulk Aluminum).
+This was an arbitrary choice.  The resulting construct is not stable.
+(But it makes pretty movies while collapsing.)
+
+To understand what is going on with this example, look at this file:
+
+./moltemplate_files/elegant_inefficient_version/serpinski_cubes.lt
+
+(This approach uses too much memory to be practical for large simulaions.
+The version I actually use is here: ./moltemplate_files/serpinski_cubes.lt)
+
+  --- To build the system ---
+
+Carry out the instructions in README_setup.sh,
+to generate the LAMMPS DATA file and input scripts you need:
+system.data, system.in.init, system.in.settings.
+(The run.in script contains references to these files.)
+
+  --- To run LAMMPS, try a command like: ---
+
+lmp_linux -i run.in
+
+    or (if you have mpi installed)
+
+mpirun -np 4 lmp_linux -i run.in
+
+This will create an ordinary LAMMPS dump file you can visualize with VMD
+traj.lammpstrj    (See README_visualize.txt)
diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/README_setup.sh b/tools/moltemplate/examples/misc_examples/menger_sponge/README_setup.sh
new file mode 100755
index 0000000000..2af3d7372c
--- /dev/null
+++ b/tools/moltemplate/examples/misc_examples/menger_sponge/README_setup.sh
@@ -0,0 +1,29 @@
+# Use these commands to generate the LAMMPS input script and data file
+# (and other auxilliary files):
+
+
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+  # run moltemplate
+
+  moltemplate.sh -atomstyle full system.lt
+
+  # This will generate various files with names ending in *.in* and *.data. 
+  # These files are the input files directly read by LAMMPS.  Move them to 
+  # the parent directory (or wherever you plan to run the simulation).
+
+  mv -f system.in* system.data ../
+
+  # We will also need the "Al99.eam.alloy" file:
+  #cp -f Al99.eam.alloy ../
+  # This file was downloaded from:
+  # http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy
+
+
+  # Optional:
+  # The "./output_ttree/" directory is full of temporary files generated by 
+  # moltemplate.  They can be useful for debugging, but are usually thrown away.
+  rm -rf output_ttree/
+
+cd ../
diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/README_visualize.txt b/tools/moltemplate/examples/misc_examples/menger_sponge/README_visualize.txt
new file mode 100644
index 0000000000..019afc1444
--- /dev/null
+++ b/tools/moltemplate/examples/misc_examples/menger_sponge/README_visualize.txt
@@ -0,0 +1,87 @@
+
+ ------- To view a lammps trajectory in VMD --------
+
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.  
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu  Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+   topo readlammpsdata system.data full
+   animate write psf system.psf
+
+2) 
+
+Later, to Load a trajectory in VMD:
+
+  Start VMD
+  Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+  (Don't close the window yet.)
+ -Browse to select the trajectory file.
+  If necessary, for "file type" select: "LAMMPS Trajectory"
+  Load it.
+
+   ----  A note on trajectory format: -----
+If the trajectory is a DUMP file, then make sure the it contains the
+information you need for pbctools (see below.  I've been using this 
+command in my LAMMPS scripts to create the trajectories:
+
+  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
+
+It's a good idea to use an atom_style which supports molecule-ID numbers 
+so that you can assign a molecule-ID number to each atom.  (I think this 
+is needed to wrap atom coordinates without breaking molecules in half.)
+
+Of course, you don't have to save your trajectories in DUMP format, 
+(other formats like DCD work fine)  I just mention dump files 
+because these are the files I'm familiar with.
+
+3) -----  Wrap the coordinates to the unit cell
+          (without cutting the molecules in half)
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu  Extensions->Tk Console
+d) Try entering these commands:
+
+    pbc wrap -compound res -all
+    pbc box
+
+    ----- Optional ----
+    Sometimes the solvent or membrane obscures the view of the solute.
+    It can help to shift the location of the periodic boundary box 
+    To shift the box in the y direction (for example) do this:
+
+    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
+    pbc box -shiftcenterrel {0.0 0.15 0.0}
+
+    Distances are measured in units of box-length fractions, not Angstroms.
+
+    Alternately if you have a solute whose atoms are all of type 1, 
+    then you can also try this to center the box around it:
+
+    pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+4) 
+    You should check if your periodic boundary conditions are too small.
+    To do that:
+       select Graphics->Representations menu option
+       click on the "Periodic" tab, and 
+       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
+
+5) Optional: If you like, change the atom types in the PSF file so 
+   that VMD recognizes the atom types, use something like:
+
+sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
+sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
+sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
+
+(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/images/AlCell_LR.jpg b/tools/moltemplate/examples/misc_examples/menger_sponge/images/AlCell_LR.jpg
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diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/al_cell.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/al_cell.lt
new file mode 100644
index 0000000000..3054a45e01
--- /dev/null
+++ b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/al_cell.lt
@@ -0,0 +1,64 @@
+# "AlCell" defines the 4-atom FCC unit cell 
+# of Aluminum (with a 4.05 angstrom spacing)
+
+AlCell {
+
+  # AtomID  MolID(IGNORE!) AtomType Charge   X    Y     Z
+
+  write("Data Atoms") {
+    $atom:AlC  $mol:...  @atom:Al    0.0   0.000 0.000 0.000
+    $atom:AlX  $mol:...  @atom:Al    0.0   0.000 2.025 2.025
+    $atom:AlY  $mol:...  @atom:Al    0.0   2.025 0.000 2.025
+    $atom:AlZ  $mol:...  @atom:Al    0.0   2.025 2.025 0.000
+  }
+
+  write_once("In Init") {
+    units        metal
+    atom_style   full      # <- Requires each atom has a MolID and Charge.
+                           #    This is not necessary.  (Why use "full"?
+                           #    The "full" atom style is useful if you want to
+                           #    mix the aluminum with other molecules later.
+                           #    Otherwise, just use "atom_style atomic", and
+                           #    and remove the 2nd and 4th columns above.)
+    pair_style	 eam/alloy
+  }
+
+  write_once("In Settings") {
+    pair_coeff   * * Al99.eam.alloy Al
+  }
+
+  write_once("Data Masses") {
+    @atom:Al 27.0
+  }
+
+}  # AlCell
+
+
+
+
+
+# Here is an alternate way to define AlCell 
+# using "scale(4.05)" to select the lattice spacing:
+#
+#FccCell {
+#  write("Data Atoms") {
+#    $atom:AlC $mol:... @atom:Al  0.0  0.0 0.0 0.0
+#    $atom:AlX $mol:... @atom:Al  0.0  0.0 0.5 0.5
+#    $atom:AlY $mol:... @atom:Al  0.0  0.5 0.0 0.5
+#    $atom:AyZ $mol:... @atom:Al  0.0  0.5 0.5 0.0
+#  }
+#  write_once("Data Masses") {
+#    @atom:Al 27.0
+#  }
+#  write_once("In Init") {
+#    units        metal
+#    atom_style   full
+#    pair_style	 eam/alloy
+#  }
+#  write_once("In Settings") {
+#    pair_coeff   * * Al99.eam.alloy Al
+#  }
+#} 
+#
+#AlCell = FccCell.scale(4.05)
+#
diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/elegant_inefficient_version/al_cell.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/elegant_inefficient_version/al_cell.lt
new file mode 100644
index 0000000000..3054a45e01
--- /dev/null
+++ b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/elegant_inefficient_version/al_cell.lt
@@ -0,0 +1,64 @@
+# "AlCell" defines the 4-atom FCC unit cell 
+# of Aluminum (with a 4.05 angstrom spacing)
+
+AlCell {
+
+  # AtomID  MolID(IGNORE!) AtomType Charge   X    Y     Z
+
+  write("Data Atoms") {
+    $atom:AlC  $mol:...  @atom:Al    0.0   0.000 0.000 0.000
+    $atom:AlX  $mol:...  @atom:Al    0.0   0.000 2.025 2.025
+    $atom:AlY  $mol:...  @atom:Al    0.0   2.025 0.000 2.025
+    $atom:AlZ  $mol:...  @atom:Al    0.0   2.025 2.025 0.000
+  }
+
+  write_once("In Init") {
+    units        metal
+    atom_style   full      # <- Requires each atom has a MolID and Charge.
+                           #    This is not necessary.  (Why use "full"?
+                           #    The "full" atom style is useful if you want to
+                           #    mix the aluminum with other molecules later.
+                           #    Otherwise, just use "atom_style atomic", and
+                           #    and remove the 2nd and 4th columns above.)
+    pair_style	 eam/alloy
+  }
+
+  write_once("In Settings") {
+    pair_coeff   * * Al99.eam.alloy Al
+  }
+
+  write_once("Data Masses") {
+    @atom:Al 27.0
+  }
+
+}  # AlCell
+
+
+
+
+
+# Here is an alternate way to define AlCell 
+# using "scale(4.05)" to select the lattice spacing:
+#
+#FccCell {
+#  write("Data Atoms") {
+#    $atom:AlC $mol:... @atom:Al  0.0  0.0 0.0 0.0
+#    $atom:AlX $mol:... @atom:Al  0.0  0.0 0.5 0.5
+#    $atom:AlY $mol:... @atom:Al  0.0  0.5 0.0 0.5
+#    $atom:AyZ $mol:... @atom:Al  0.0  0.5 0.5 0.0
+#  }
+#  write_once("Data Masses") {
+#    @atom:Al 27.0
+#  }
+#  write_once("In Init") {
+#    units        metal
+#    atom_style   full
+#    pair_style	 eam/alloy
+#  }
+#  write_once("In Settings") {
+#    pair_coeff   * * Al99.eam.alloy Al
+#  }
+#} 
+#
+#AlCell = FccCell.scale(4.05)
+#
diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/elegant_inefficient_version/menger_cubes.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/elegant_inefficient_version/menger_cubes.lt
new file mode 100644
index 0000000000..afafd46e9f
--- /dev/null
+++ b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/elegant_inefficient_version/menger_cubes.lt
@@ -0,0 +1,34 @@
+import "al_cell.lt"   # <- defines the 4-atom "AlCell" FCC Aluminum unit cell
+
+# This approach uses the "delete" command.
+# It works and it is elegant, but because the majority of atoms will be 
+# deleted, (and because memory is allocated for all atoms, including 
+# deleted atoms) this approach is not very memory efficient.
+
+MengerCubeLvl1 {
+  cells = new AlCell [3].move(0.00, 0.00, 4.05)
+                     [3].move(0.00, 4.05, 0.00)
+                     [3].move(4.05, 0.00, 0.00)
+  delete cells[*][1][1]
+  delete cells[1][*][1]
+  delete cells[1][1][*]
+}
+
+MengerCubeLvl2 {
+  cells = new MengerCubeLvl1 [3].move(0.00, 0.00, 12.15)
+                             [3].move(0.00, 12.15, 0.00)
+                             [3].move(12.15, 0.00, 0.00)
+  delete cells[*][1][1]
+  delete cells[1][*][1]
+  delete cells[1][1][*]
+}
+
+MengerCubeLvl3 {
+  cells = new MengerCubeLvl2 [3].move(0.00, 0.00, 36.45)
+                             [3].move(0.00, 36.45, 0.00)
+                             [3].move(36.45, 0.00, 0.00)
+  delete cells[*][1][1]
+  delete cells[1][*][1]
+  delete cells[1][1][*]
+}
+
diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/elegant_inefficient_version/system.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/elegant_inefficient_version/system.lt
new file mode 100644
index 0000000000..8da5f2d9c9
--- /dev/null
+++ b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/elegant_inefficient_version/system.lt
@@ -0,0 +1,34 @@
+# Periodic boundary conditions:
+write_once("Data Boundary") {
+   0.0  218.7   xlo xhi
+   0.0  218.7   ylo yhi
+   0.0  218.7   zlo zhi
+}
+
+import "menger_cubes.lt"
+
+cube_at_000 = new MengerCubeLvl3.move(0.0000, 0.0000, 0.0000)
+cube_at_100 = new MengerCubeLvl3.move(109.35, 0.0000, 0.0000)
+cube_at_010 = new MengerCubeLvl3.move(0.0000, 109.35, 0.0000)
+cube_at_001 = new MengerCubeLvl3.move(0.0000, 0.0000, 109.35)
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+################################################################
+# The next command is not necessary:
+#
+ create_var { $mol } # <-This forces all of the Al atoms in the crystal
+#                     #   to share the same molecule ID number.
+#                     #   Molecule ID numbers are not necessary.  Ignore this.
+#
diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/menger_cubes.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/menger_cubes.lt
new file mode 100644
index 0000000000..0d2922d415
--- /dev/null
+++ b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/menger_cubes.lt
@@ -0,0 +1,66 @@
+import "al_cell.lt"   # <- defines the 4-atom "AlCell" FCC Aluminum unit cell
+
+# A Menger cube is a fractal which resembles a 3x3x3 Rubik's-cube.  It has a
+# cube in each central face (and in the interior) removed. There are 3x3x3-7=20 
+# remaining sub-cubes.  Each of these 20 sub-cubes is a smaller MengerCube.
+# To build a MengerCube, you can list all 20 sub-cubes, or you can fill a 
+# 3x3x3 cube with sub-cubes and delete the interior sub-cubes. (The later
+# approach is used in file "elegant_inefficient_version/menger_cubes.lt")
+
+
+
+MengerCubeLvl1 {
+  # Again, a Menger-cube is constructed of 20 smaller cube-shaped objects.
+  # Here, the small cube-shaped objects are "AlCells" (defined in "al_cell.lt").
+  # I could list out the positions of all 20 AlCells, (and this would be clearer
+  # for the reader).  However instead I built it from a combination of
+  # two-dimensional and three-dimensional arrays of AlCells (explained below).
+
+  # The next command creates 12 AlCells (2x2x3) at:
+  # (0.0, 0.0, 0.0), (0.0, 0.0, 4.05), (0.0, 0.0, 8.1)
+  # (0.0, 8.1, 0.0), (0.0, 8.1, 4.05), (0.0, 8.1, 8.1)
+  # (8.1, 8.1, 0.0), (8.1, 8.1, 4.05), (8.1, 8.1, 8.1)
+
+  cells_z  = new AlCell [2].move(8.10, 0.00, 0.00)
+                        [2].move(0.00, 8.10, 0.00)
+                        [3].move(0.00, 0.00, 4.05)
+
+  # The next command creates 4 AlCells at: (0, 4.05, 0.0), (8.1, 4.05, 0.0),
+  #                                        (0, 4.05, 8.1), (8.1, 4.05, 8.1)
+
+  cells_xz = new AlCell.move(0.00, 4.05, 0.00) [2].move(8.10, 0.0, 0.0 )
+                                               [2].move(0.0,  0.0, 8.10)
+
+  # The next command creates 4 AlCells at: (4.05, 0, 0.0), (4.05, 8.1, 0.0),
+  #                                        (4.05, 0, 8.1), (4.05, 8.1, 8.1)
+
+  cells_yz = new AlCell.move(4.05, 0.00, 0.00) [2].move(0.0, 8.10, 0.0 )
+                                               [2].move(0.0,  0.0, 8.10)
+}
+
+
+
+MengerCubeLvl2 {
+  # Identical arrangement to MengerCube1 (with 3x larger length scales)
+  cells_z = new MengerCubeLvl1 [2].move(24.3, 0.00, 0.00)
+                               [2].move(0.00, 24.3, 0.00)
+                               [3].move(0.00, 0.00, 12.15)
+  cells_xz= new MengerCubeLvl1.move(0.0,12.15,0.0) [2].move(24.3, 0.0, 0.0 )
+                                                   [2].move(0.0,  0.0, 24.3)
+  cells_yz= new MengerCubeLvl1.move(12.15,0.0,0.0) [2].move(0.0, 24.3, 0.0 )
+                                                   [2].move(0.0,  0.0, 24.3)
+}
+
+
+
+MengerCubeLvl3 {
+  # Identical arrangement to MengerCube2 (with 3x larger length scales)
+  cells_z = new MengerCubeLvl2 [2].move(72.9, 0.00, 0.00)
+                               [2].move(0.00, 72.9, 0.00)
+                               [3].move(0.00, 0.00, 36.45)
+  cells_xz= new MengerCubeLvl2.move(0.0,36.45,0.0) [2].move(72.9, 0.0, 0.0 )
+                                                   [2].move(0.0,  0.0, 72.9)
+  cells_yz= new MengerCubeLvl2.move(36.45,0.0,0.0) [2].move(0.0, 72.9, 0.0 )
+                                                   [2].move(0.0,  0.0, 72.9)
+}
+
diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/system.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/system.lt
new file mode 100644
index 0000000000..8da5f2d9c9
--- /dev/null
+++ b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/system.lt
@@ -0,0 +1,34 @@
+# Periodic boundary conditions:
+write_once("Data Boundary") {
+   0.0  218.7   xlo xhi
+   0.0  218.7   ylo yhi
+   0.0  218.7   zlo zhi
+}
+
+import "menger_cubes.lt"
+
+cube_at_000 = new MengerCubeLvl3.move(0.0000, 0.0000, 0.0000)
+cube_at_100 = new MengerCubeLvl3.move(109.35, 0.0000, 0.0000)
+cube_at_010 = new MengerCubeLvl3.move(0.0000, 109.35, 0.0000)
+cube_at_001 = new MengerCubeLvl3.move(0.0000, 0.0000, 109.35)
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+################################################################
+# The next command is not necessary:
+#
+ create_var { $mol } # <-This forces all of the Al atoms in the crystal
+#                     #   to share the same molecule ID number.
+#                     #   Molecule ID numbers are not necessary.  Ignore this.
+#
diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/run.in b/tools/moltemplate/examples/misc_examples/menger_sponge/run.in
new file mode 100644
index 0000000000..6b9ad17e6e
--- /dev/null
+++ b/tools/moltemplate/examples/misc_examples/menger_sponge/run.in
@@ -0,0 +1,38 @@
+# ------------------------------- Initialization Section --------------------
+
+include         system.in.init
+
+# ------------------------------- Atom Definition Section -------------------
+
+read_data       system.data
+
+# ------------------------------- Settings Section --------------------------
+
+include         system.in.settings
+
+# ------------------------------- Run Section -------------------------------
+#
+# Some of the run-settings below were stolen from:
+# 
+# http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression
+
+# EQUILIBRATION
+reset_timestep	0
+timestep 0.001
+velocity all create 300 12345 mom yes rot no
+fix 1 all npt temp 300 300 1 iso 0 0 1 drag 1 
+
+# Output files
+thermo 	100
+thermo_style	custom step ke pe press
+dump            dCoords all custom 100 traj.lammpstrj id type x y z ix iy iz
+
+run             20000
+
+# Run for at least 10 picosecond (assuming 1 fs timestep)
+run 10000
+
+
+######################################
+# SIMULATION DONE
+print "All done"
diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README.TXT b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README.TXT
new file mode 100644
index 0000000000..76caac02cc
--- /dev/null
+++ b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README.TXT
@@ -0,0 +1,22 @@
+   Description:
+
+This is a simulation of pyramid-shaped objects resting on an immobile surface
+(resembling graphene).  Each pyramid is built from spherical particles stacked
+like cannon-balls, or stacked fruit.  Ordinarily, the stack does not move 
+because the particles at the ground layer are immobilized.  However, 
+given an initial (small) perturbation the pyramids collapse in an avalanche.
+
+(In this example, the perturbation is due to shock because we (intentionally)
+ did not minimize the system before starting the simulation.  This shock 
+ causes an avalanche to occur approximately 5000 timesteps later.)
+
+The particles roll down the pyramid and bounce off the "ground". The bouncing
+is due to a repulsive external force which is added artificially.
+(See the "run.in" file.)  The simulation looks weird without something 
+to bounce off of.  So I added a graphene surface at the bottom as scenery. 
+(It does not exert any force on the atoms.)
+
+(Random comment: This could be a fun example to illustrate the Boltzmann
+ distribution.  Because there is no damping, in a small region, the particle
+ heights should eventually approach the Boltzmann distribution for some 
+ suitable temperature.)
diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README_VMD_graphene.txt b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README_VMD_graphene.txt
new file mode 100644
index 0000000000..096674f7ff
--- /dev/null
+++ b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README_VMD_graphene.txt
@@ -0,0 +1,28 @@
+ ------- A note on building the graphene sheet in VMD: ------
+
+Probably you can ignore these instructions.
+These instructions are not necessary for this example to run.
+
+This example contains several pyramid shaped objects resting on a surface
+made of graphene.  The instructions in this file explain how to build the
+graphene (representing the "ground") using VMD instead of with moltemplate.
+  Why do this?
+VMD can create graphene sheets with bonds connecting neighboring carbon atoms,
+(which looks more pretty).  However, as of 2013-4-29, moltemplate currently 
+can not generate these bonds.  It does not matter physically in this case, 
+because the graphene sheet used here does not move.  It is only used as 
+scenery, to graphically represent the ground surface.
+
+Select "Extensions"->"Modeling"->"Carbon Nanotube Builder"
+     Build a graphene sheet of size 39.8 x 39.8 (units: nm)
+     400.3358398  399.876008
+     (try to use a size compatible with the periodic boundaries)
+Select "Extensions"->"Tk Console", and type
+     display backgroundgradient on
+
+Note: If you want to do this, before you run moltemplate, you may want to delete
+      the sections of the "system.lt" file (located in "moltemplate_files")
+      which define the graphene wall.  Instead create the graphene data file
+      in VMD.  You will have to manually merge the data file for graphene
+      with the data file for the pyramids created by moltemplate,
+      (taking care to avoid overlapping atom-id numbers).
diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README_setup.sh b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README_setup.sh
new file mode 100755
index 0000000000..acc5fbbaad
--- /dev/null
+++ b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README_setup.sh
@@ -0,0 +1,23 @@
+# Use these commands to generate the LAMMPS input script and data file
+# (and other auxilliary files):
+
+
+# Create LAMMPS input files this way:
+cd moltemplate_files
+
+  # run moltemplate
+
+  moltemplate.sh system.lt
+
+  # This will generate various files with names ending in *.in* and *.data. 
+  # These files are the input files directly read by LAMMPS.  Move them to 
+  # the parent directory (or wherever you plan to run the simulation).
+
+  mv -f system.in* system.data ../
+
+  # Optional:
+  # The "./output_ttree/" directory is full of temporary files generated by 
+  # moltemplate.  They can be useful for debugging, but are usually thrown away.
+  rm -rf output_ttree/
+
+cd ../
diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README_visualize.txt b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README_visualize.txt
new file mode 100644
index 0000000000..10198fc92f
--- /dev/null
+++ b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README_visualize.txt
@@ -0,0 +1,76 @@
+ ------- To view a lammps trajectory in VMD --------
+
+
+1) Build a PSF file for use in viewing with VMD.
+
+This step works with VMD 1.9 and topotools 1.2.  
+(Older versions, like VMD 1.8.6, don't support this.)
+
+
+a) Start VMD
+b) Menu  Extensions->Tk Console
+c) Enter:
+
+(I assume that the the DATA file is called "system.data")
+
+   topo readlammpsdata system.data full
+   animate write psf system.psf
+
+2) 
+
+Later, to Load a trajectory in VMD:
+
+  Start VMD
+  Select menu: File->New Molecule
+ -Browse to select the PSF file you created above, and load it.
+  (Don't close the window yet.)
+ -Browse to select the trajectory file.
+  If necessary, for "file type" select: "LAMMPS Trajectory"
+  Load it.
+
+   ----  A note on trajectory format: -----
+If the trajectory is a DUMP file, then make sure the it contains the
+information you need for pbctools (see below.  I've been using this 
+command in my LAMMPS scripts to create the trajectories:
+
+  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
+
+It's a good idea to use an atom_style which supports molecule-ID numbers 
+so that you can assign a molecule-ID number to each atom.  (I think this 
+is needed to wrap atom coordinates without breaking molecules in half.)
+
+Of course, you don't have to save your trajectories in DUMP format, 
+(other formats like DCD work fine)  I just mention dump files 
+because these are the files I'm familiar with.
+
+3) -----  Wrap the coordinates to the unit cell
+          (without cutting the molecules in half)
+
+a) Start VMD
+b) Load the trajectory in VMD (see above)
+c) Menu  Extensions->Tk Console
+d) Try entering these commands:
+
+    pbc wrap -compound res -all
+    pbc box
+
+    ----- Optional ----
+    To shift the box by a fraction in the x direction (for example)
+    do this:
+
+    pbc wrap -compound res -all -shiftcenterrel {-0.50 -0.52 0.0 }
+    pbc box -shiftcenterrel {-0.50 -0.52 0.0 }
+
+    # Alternately if you have a solute whose atoms are all of type 1, 
+    # then you can also try this to center the box around it:
+
+    pbc wrap -sel type=1 -all -centersel type=2 -center com
+
+4) Optional: If you like, change the atom types in the PSF file so 
+   that VMD recognizes the atom types, use something like:
+
+sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
+sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
+sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
+
+(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/images/pyramids_vs_gravity_t=04800steps_LR.jpg b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/images/pyramids_vs_gravity_t=04800steps_LR.jpg
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diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/README.sh b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/README.sh
new file mode 100755
index 0000000000..365ab9fb03
--- /dev/null
+++ b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/README.sh
@@ -0,0 +1,15 @@
+# This directory contains moltemplate files for the "Pyramids of Giza" example.
+# (Note: the ground lattice work that appears in some images was not generated
+#        by moltemplate. Moltemplate can not currently create bonded periodic
+#        structures as of 2013-4-04.  Those were generated by topotools.)
+#
+# To run moltemplate, use:
+
+moltemplate.sh system.lt
+
+# This will generate:system.data, system.in, system.in.init, system.in.settings
+# 
+# The output_ttree/ directory will contain files like "Data Atoms", "Data Bonds"
+# which contain the corresponding structures of the system.data file.
+# (This might make it slightly easier to combine them with atom data and 
+#  bond data generated by other programs, such as topotools, for example.)
diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/graphene.lt b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/graphene.lt
new file mode 100644
index 0000000000..3b3e21333f
--- /dev/null
+++ b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/graphene.lt
@@ -0,0 +1,61 @@
+# This file contains a unit cell for building graphene and nanotubes
+#
+#
+#  The 4AtomRectCellXY "molecule" defined below is a reactangular unit cell
+# for hexagonal tesselations in 2-dimensions.  (See "graphene_unit_cell.jpg")
+# Surfaces constructed with this unit cell can be flat or curved into tubes.
+# The distance between nearest-neighbor carbon atoms (ie the length of a 
+# carbon-carbon bond) is equal to "d" which I set to 1.42 Angstroms.
+#
+#    d = length of each hexagon's side  = 1.42 Angstroms
+#    L = length of each hexagon = 2*d   = 2.84 Angstroms
+#    W =  width of each hexagon = 2*d*sqrt(3)/2 = 2.4595121467478056 Angstroms
+#   2w =  width of hexagon rows = 3*l   = 4.26 Angstroms
+#
+# Consequently, the Lattice-cell vectors for singe-layer graphene are:
+#   (2.4595121467478,    0,     0)      (aligned with X axis)
+#   (0,               4.26,     0)      (aligned with Y axis)
+# So, to build a sheet of graphite, you could use:
+#   sheet = new Graphene/4AtomRectCellXY [10].move(2.4595121467478, 0,   0)
+#                                        [10].move(0,              4.26, 0)
+
+
+
+
+Graphene {
+
+  4AtomRectCellXY
+  {
+    # atomID   molID     atomType charge         x               y     z
+    write("Data Atoms") {
+      $atom:C11  $mol:...  @atom:../C   0.0   0.61487803668695  0.71  0.0
+      $atom:C21  $mol:...  @atom:../C   0.0   1.84463411006085  1.42  0.0
+      $atom:C12  $mol:...  @atom:../C   0.0   0.61487803668695  3.55  0.0
+      $atom:C22  $mol:...  @atom:../C   0.0   1.84463411006085  2.84  0.0
+    }
+  }
+
+  # Now define properties of the Carbon graphene atom
+
+  write_once("In Init") {
+    pair_style hybrid  lj/cut  9.0
+  }
+
+  write_once("Data Masses") {
+    @atom:C  12.0
+  }
+
+  write_once("In Settings") {
+    #              i       j              epsilon     sigma 
+    pair_coeff  @atom:C @atom:C  lj/cut   0.068443     3.407
+
+    # These Lennard-Jones parameters come from
+    #  R. Saito, R. Matsuo, T. Kimura, G. Dresselhaus, M.S. Dresselhaus,
+    #  Chem Phys Lett, 348:187 (2001)
+
+    # Define a group consisting of only carbon atoms in graphene molecules
+    group gGraphene type @atom:C
+  }
+
+} # Graphene
+
diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/graphene_wall.lt b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/graphene_wall.lt
new file mode 100644
index 0000000000..759f0f5d06
--- /dev/null
+++ b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/graphene_wall.lt
@@ -0,0 +1,21 @@
+import "graphene.lt"
+
+# -------------- graphene sheet -----------------
+
+# Notes:
+#    Hexagonal lattice with:
+# l = length of each hexagonal side  = 1.42 Angstroms
+# L = length of each hexagon = 2*l   = 2.84 Angstroms
+# W =  width of each hexagon = 2*l*sqrt(3)/2 ~= 2.4595121467478 Angstroms
+# 2w = width of hexagon rows = 3.0*l = 4.26 Angstroms
+
+
+GrapheneWall {
+
+  unitcells = new Graphene/4AtomRectCellXY [163].move(2.456,    0,  0)
+                                            [94].move(0,    4.254,  0)
+
+  # (Note: I fudged the spacing slightly to make it line up better with the
+  #        lattice spacing for graphene generated by VMD's graphene builder.)
+}
+
diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/pyramids.lt b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/pyramids.lt
new file mode 100644
index 0000000000..84c2b6f6d1
--- /dev/null
+++ b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/pyramids.lt
@@ -0,0 +1,283 @@
+# Brick is a very simple molecule containing one "atom".
+# "ImmobileBrick" and "GoldBrick" are identical to "Brick" but are
+# given different atom types. (This makes it easier to put them in 
+# different groups and apply different LAMMPS "fixes" to them.)
+
+Brick {
+
+  # atomID molID atomType charge  x  y  z
+  write("Data Atoms") {
+    $atom  $mol  @atom     0.0  0.0 0.0 0.0
+  }
+
+  write_once("Data Masses") {
+    @atom 1.0
+  }
+
+  write_once("In Settings") {
+    #     U(r) = 4*epsilon_ij*((sigma_ij/r)^12 - (sigma_ij/r)^6)
+    #
+    #            i     j                 eps sig
+    pair_coeff @atom @atom    lj/cut     1.0 0.8908987181403393
+  }
+
+  write_once("In Settings") {
+    group gMobile type @atom  
+    # (Atoms of this type belong to the "gMobile" group)
+  }
+
+  write_once("In Init") {
+    atom_style   full
+    units        lj
+    pair_style   lj/cut 1.0
+  }
+}
+
+
+
+#We want to stack "Brick"s the same way a green-grocer sometimes stack apples:
+#Place the apples at the base an square lattice of apples at the base.
+#The apples in the next layer up are placed in between the 4 apples beneath them.
+#Each new layer is smaller and placed above the previous layer at a height
+#of sigma / sqrt(2),  where "sigma" is the diameter of each spherical "Brick".
+#We will artificially hold the apples at the base in place 
+#(to keep the entire stack from collapsing).
+#
+# The lines below were generated from the following python loop:
+#
+#from math import *
+#N=50
+#s=1.0
+#for i in range(0,N):
+#    print("  layer"+str(i)+" = new Brick.move("+str(-(N-(i+1))*s*0.5)+","+
+#          str(-(N-(i+1))*s*0.5)+","+str(i*s/sqrt(2))+") ["+str(N-i)+"].move("+
+#          str(s)+",0,0) ["+str(N-i)+"].move(0,"+str(s)+",0)")
+
+
+PyramidKhufu {
+  layer0 = new ImmobileBrick.move(-24.5,-24.5,0.0) [50].move(1.0,0,0) [50].move(0,1.0,0)
+  layer1 = new Brick.move(-24.0,-24.0,0.707106781187) [49].move(1.0,0,0) [49].move(0,1.0,0)
+  layer2 = new Brick.move(-23.5,-23.5,1.41421356237) [48].move(1.0,0,0) [48].move(0,1.0,0)
+  layer3 = new Brick.move(-23.0,-23.0,2.12132034356) [47].move(1.0,0,0) [47].move(0,1.0,0)
+  layer4 = new Brick.move(-22.5,-22.5,2.82842712475) [46].move(1.0,0,0) [46].move(0,1.0,0)
+  layer5 = new Brick.move(-22.0,-22.0,3.53553390593) [45].move(1.0,0,0) [45].move(0,1.0,0)
+  layer6 = new Brick.move(-21.5,-21.5,4.24264068712) [44].move(1.0,0,0) [44].move(0,1.0,0)
+  layer7 = new Brick.move(-21.0,-21.0,4.94974746831) [43].move(1.0,0,0) [43].move(0,1.0,0)
+  layer8 = new Brick.move(-20.5,-20.5,5.65685424949) [42].move(1.0,0,0) [42].move(0,1.0,0)
+  layer9 = new Brick.move(-20.0,-20.0,6.36396103068) [41].move(1.0,0,0) [41].move(0,1.0,0)
+  layer10 = new Brick.move(-19.5,-19.5,7.07106781187) [40].move(1.0,0,0) [40].move(0,1.0,0)
+  layer11 = new Brick.move(-19.0,-19.0,7.77817459305) [39].move(1.0,0,0) [39].move(0,1.0,0)
+  layer12 = new Brick.move(-18.5,-18.5,8.48528137424) [38].move(1.0,0,0) [38].move(0,1.0,0)
+  layer13 = new Brick.move(-18.0,-18.0,9.19238815543) [37].move(1.0,0,0) [37].move(0,1.0,0)
+  layer14 = new Brick.move(-17.5,-17.5,9.89949493661) [36].move(1.0,0,0) [36].move(0,1.0,0)
+  layer15 = new Brick.move(-17.0,-17.0,10.6066017178) [35].move(1.0,0,0) [35].move(0,1.0,0)
+  layer16 = new Brick.move(-16.5,-16.5,11.313708499) [34].move(1.0,0,0) [34].move(0,1.0,0)
+  layer17 = new Brick.move(-16.0,-16.0,12.0208152802) [33].move(1.0,0,0) [33].move(0,1.0,0)
+  layer18 = new Brick.move(-15.5,-15.5,12.7279220614) [32].move(1.0,0,0) [32].move(0,1.0,0)
+  layer19 = new Brick.move(-15.0,-15.0,13.4350288425) [31].move(1.0,0,0) [31].move(0,1.0,0)
+  layer20 = new Brick.move(-14.5,-14.5,14.1421356237) [30].move(1.0,0,0) [30].move(0,1.0,0)
+  layer21 = new Brick.move(-14.0,-14.0,14.8492424049) [29].move(1.0,0,0) [29].move(0,1.0,0)
+  layer22 = new Brick.move(-13.5,-13.5,15.5563491861) [28].move(1.0,0,0) [28].move(0,1.0,0)
+  layer23 = new Brick.move(-13.0,-13.0,16.2634559673) [27].move(1.0,0,0) [27].move(0,1.0,0)
+  layer24 = new Brick.move(-12.5,-12.5,16.9705627485) [26].move(1.0,0,0) [26].move(0,1.0,0)
+  layer25 = new Brick.move(-12.0,-12.0,17.6776695297) [25].move(1.0,0,0) [25].move(0,1.0,0)
+  layer26 = new Brick.move(-11.5,-11.5,18.3847763109) [24].move(1.0,0,0) [24].move(0,1.0,0)
+  layer27 = new Brick.move(-11.0,-11.0,19.091883092) [23].move(1.0,0,0) [23].move(0,1.0,0)
+  layer28 = new Brick.move(-10.5,-10.5,19.7989898732) [22].move(1.0,0,0) [22].move(0,1.0,0)
+  layer29 = new Brick.move(-10.0,-10.0,20.5060966544) [21].move(1.0,0,0) [21].move(0,1.0,0)
+  layer30 = new Brick.move(-9.5,-9.5,21.2132034356) [20].move(1.0,0,0) [20].move(0,1.0,0)
+  layer31 = new Brick.move(-9.0,-9.0,21.9203102168) [19].move(1.0,0,0) [19].move(0,1.0,0)
+  layer32 = new Brick.move(-8.5,-8.5,22.627416998) [18].move(1.0,0,0) [18].move(0,1.0,0)
+  layer33 = new Brick.move(-8.0,-8.0,23.3345237792) [17].move(1.0,0,0) [17].move(0,1.0,0)
+  layer34 = new Brick.move(-7.5,-7.5,24.0416305603) [16].move(1.0,0,0) [16].move(0,1.0,0)
+  layer35 = new Brick.move(-7.0,-7.0,24.7487373415) [15].move(1.0,0,0) [15].move(0,1.0,0)
+  layer36 = new Brick.move(-6.5,-6.5,25.4558441227) [14].move(1.0,0,0) [14].move(0,1.0,0)
+  layer37 = new Brick.move(-6.0,-6.0,26.1629509039) [13].move(1.0,0,0) [13].move(0,1.0,0)
+  layer38 = new Brick.move(-5.5,-5.5,26.8700576851) [12].move(1.0,0,0) [12].move(0,1.0,0)
+  layer39 = new Brick.move(-5.0,-5.0,27.5771644663) [11].move(1.0,0,0) [11].move(0,1.0,0)
+  layer40 = new GoldBrick.move(-4.5,-4.5,28.2842712475) [10].move(1.0,0,0) [10].move(0,1.0,0)
+  layer41 = new GoldBrick.move(-4.0,-4.0,28.9913780286) [9].move(1.0,0,0) [9].move(0,1.0,0)
+  layer42 = new GoldBrick.move(-3.5,-3.5,29.6984848098) [8].move(1.0,0,0) [8].move(0,1.0,0)
+  layer43 = new GoldBrick.move(-3.0,-3.0,30.405591591) [7].move(1.0,0,0) [7].move(0,1.0,0)
+  layer44 = new GoldBrick.move(-2.5,-2.5,31.1126983722) [6].move(1.0,0,0) [6].move(0,1.0,0)
+  layer45 = new GoldBrick.move(-2.0,-2.0,31.8198051534) [5].move(1.0,0,0) [5].move(0,1.0,0)
+  layer46 = new GoldBrick.move(-1.5,-1.5,32.5269119346) [4].move(1.0,0,0) [4].move(0,1.0,0)
+  layer47 = new GoldBrick.move(-1.0,-1.0,33.2340187158) [3].move(1.0,0,0) [3].move(0,1.0,0)
+  layer48 = new GoldBrick.move(-0.5,-0.5,33.941125497) [2].move(1.0,0,0) [2].move(0,1.0,0)
+  layer49 = new GoldBrick.move(0.0,0.0,34.6482322781) [1].move(1.0,0,0) [1].move(0,1.0,0)
+}
+
+
+PyramidKhafre {
+  layer0 = new ImmobileBrick.move(-23.5,-23.5,0.0) [48].move(1.0,0,0) [48].move(0,1.0,0)
+  layer1 = new Brick.move(-23.0,-23.0,0.707106781187) [47].move(1.0,0,0) [47].move(0,1.0,0)
+  layer2 = new Brick.move(-22.5,-22.5,1.41421356237) [46].move(1.0,0,0) [46].move(0,1.0,0)
+  layer3 = new Brick.move(-22.0,-22.0,2.12132034356) [45].move(1.0,0,0) [45].move(0,1.0,0)
+  layer4 = new Brick.move(-21.5,-21.5,2.82842712475) [44].move(1.0,0,0) [44].move(0,1.0,0)
+  layer5 = new Brick.move(-21.0,-21.0,3.53553390593) [43].move(1.0,0,0) [43].move(0,1.0,0)
+  layer6 = new Brick.move(-20.5,-20.5,4.24264068712) [42].move(1.0,0,0) [42].move(0,1.0,0)
+  layer7 = new Brick.move(-20.0,-20.0,4.94974746831) [41].move(1.0,0,0) [41].move(0,1.0,0)
+  layer8 = new Brick.move(-19.5,-19.5,5.65685424949) [40].move(1.0,0,0) [40].move(0,1.0,0)
+  layer9 = new Brick.move(-19.0,-19.0,6.36396103068) [39].move(1.0,0,0) [39].move(0,1.0,0)
+  layer10 = new Brick.move(-18.5,-18.5,7.07106781187) [38].move(1.0,0,0) [38].move(0,1.0,0)
+  layer11 = new Brick.move(-18.0,-18.0,7.77817459305) [37].move(1.0,0,0) [37].move(0,1.0,0)
+  layer12 = new Brick.move(-17.5,-17.5,8.48528137424) [36].move(1.0,0,0) [36].move(0,1.0,0)
+  layer13 = new Brick.move(-17.0,-17.0,9.19238815543) [35].move(1.0,0,0) [35].move(0,1.0,0)
+  layer14 = new Brick.move(-16.5,-16.5,9.89949493661) [34].move(1.0,0,0) [34].move(0,1.0,0)
+  layer15 = new Brick.move(-16.0,-16.0,10.6066017178) [33].move(1.0,0,0) [33].move(0,1.0,0)
+  layer16 = new Brick.move(-15.5,-15.5,11.313708499) [32].move(1.0,0,0) [32].move(0,1.0,0)
+  layer17 = new Brick.move(-15.0,-15.0,12.0208152802) [31].move(1.0,0,0) [31].move(0,1.0,0)
+  layer18 = new Brick.move(-14.5,-14.5,12.7279220614) [30].move(1.0,0,0) [30].move(0,1.0,0)
+  layer19 = new Brick.move(-14.0,-14.0,13.4350288425) [29].move(1.0,0,0) [29].move(0,1.0,0)
+  layer20 = new Brick.move(-13.5,-13.5,14.1421356237) [28].move(1.0,0,0) [28].move(0,1.0,0)
+  layer21 = new Brick.move(-13.0,-13.0,14.8492424049) [27].move(1.0,0,0) [27].move(0,1.0,0)
+  layer22 = new Brick.move(-12.5,-12.5,15.5563491861) [26].move(1.0,0,0) [26].move(0,1.0,0)
+  layer23 = new Brick.move(-12.0,-12.0,16.2634559673) [25].move(1.0,0,0) [25].move(0,1.0,0)
+  layer24 = new Brick.move(-11.5,-11.5,16.9705627485) [24].move(1.0,0,0) [24].move(0,1.0,0)
+  layer25 = new Brick.move(-11.0,-11.0,17.6776695297) [23].move(1.0,0,0) [23].move(0,1.0,0)
+  layer26 = new Brick.move(-10.5,-10.5,18.3847763109) [22].move(1.0,0,0) [22].move(0,1.0,0)
+  layer27 = new Brick.move(-10.0,-10.0,19.091883092) [21].move(1.0,0,0) [21].move(0,1.0,0)
+  layer28 = new Brick.move(-9.5,-9.5,19.7989898732) [20].move(1.0,0,0) [20].move(0,1.0,0)
+  layer29 = new Brick.move(-9.0,-9.0,20.5060966544) [19].move(1.0,0,0) [19].move(0,1.0,0)
+  layer30 = new Brick.move(-8.5,-8.5,21.2132034356) [18].move(1.0,0,0) [18].move(0,1.0,0)
+  layer31 = new Brick.move(-8.0,-8.0,21.9203102168) [17].move(1.0,0,0) [17].move(0,1.0,0)
+  layer32 = new Brick.move(-7.5,-7.5,22.627416998) [16].move(1.0,0,0) [16].move(0,1.0,0)
+  layer33 = new Brick.move(-7.0,-7.0,23.3345237792) [15].move(1.0,0,0) [15].move(0,1.0,0)
+  layer34 = new Brick.move(-6.5,-6.5,24.0416305603) [14].move(1.0,0,0) [14].move(0,1.0,0)
+  layer35 = new GoldBrick.move(-6.0,-6.0,24.7487373415) [13].move(1.0,0,0) [13].move(0,1.0,0)
+  layer36 = new GoldBrick.move(-5.5,-5.5,25.4558441227) [12].move(1.0,0,0) [12].move(0,1.0,0)
+  layer37 = new GoldBrick.move(-5.0,-5.0,26.1629509039) [11].move(1.0,0,0) [11].move(0,1.0,0)
+  layer38 = new GoldBrick.move(-4.5,-4.5,26.8700576851) [10].move(1.0,0,0) [10].move(0,1.0,0)
+  layer39 = new GoldBrick.move(-4.0,-4.0,27.5771644663) [9].move(1.0,0,0) [9].move(0,1.0,0)
+  layer40 = new GoldBrick.move(-3.5,-3.5,28.2842712475) [8].move(1.0,0,0) [8].move(0,1.0,0)
+  layer41 = new GoldBrick.move(-3.0,-3.0,28.9913780286) [7].move(1.0,0,0) [7].move(0,1.0,0)
+  layer42 = new GoldBrick.move(-2.5,-2.5,29.6984848098) [6].move(1.0,0,0) [6].move(0,1.0,0)
+  layer43 = new GoldBrick.move(-2.0,-2.0,30.405591591) [5].move(1.0,0,0) [5].move(0,1.0,0)
+  layer44 = new GoldBrick.move(-1.5,-1.5,31.1126983722) [4].move(1.0,0,0) [4].move(0,1.0,0)
+  layer45 = new GoldBrick.move(-1.0,-1.0,31.8198051534) [3].move(1.0,0,0) [3].move(0,1.0,0)
+  layer46 = new GoldBrick.move(-0.5,-0.5,32.5269119346) [2].move(1.0,0,0) [2].move(0,1.0,0)
+  layer47 = new GoldBrick.move(0.0,0.0,33.2340187158) [1].move(1.0,0,0) [1].move(0,1.0,0)
+}
+
+
+PyramidMenkaure {
+  layer0 = new ImmobileBrick.move(-9.0,-9.0,0.0) [19].move(1.0,0,0) [19].move(0,1.0,0)
+  layer1 = new Brick.move(-8.5,-8.5,0.707106781187) [18].move(1.0,0,0) [18].move(0,1.0,0)
+  layer2 = new Brick.move(-8.0,-8.0,1.41421356237) [17].move(1.0,0,0) [17].move(0,1.0,0)
+  layer3 = new Brick.move(-7.5,-7.5,2.12132034356) [16].move(1.0,0,0) [16].move(0,1.0,0)
+  layer4 = new Brick.move(-7.0,-7.0,2.82842712475) [15].move(1.0,0,0) [15].move(0,1.0,0)
+  layer5 = new Brick.move(-6.5,-6.5,3.53553390593) [14].move(1.0,0,0) [14].move(0,1.0,0)
+  layer6 = new Brick.move(-6.0,-6.0,4.24264068712) [13].move(1.0,0,0) [13].move(0,1.0,0)
+  layer7 = new Brick.move(-5.5,-5.5,4.94974746831) [12].move(1.0,0,0) [12].move(0,1.0,0)
+  layer8 = new Brick.move(-5.0,-5.0,5.65685424949) [11].move(1.0,0,0) [11].move(0,1.0,0)
+  layer9 = new Brick.move(-4.5,-4.5,6.36396103068) [10].move(1.0,0,0) [10].move(0,1.0,0)
+  layer10 = new Brick.move(-4.0,-4.0,7.07106781187) [9].move(1.0,0,0) [9].move(0,1.0,0)
+  layer11 = new Brick.move(-3.5,-3.5,7.77817459305) [8].move(1.0,0,0) [8].move(0,1.0,0)
+  layer12 = new Brick.move(-3.0,-3.0,8.48528137424) [7].move(1.0,0,0) [7].move(0,1.0,0)
+  layer13 = new Brick.move(-2.5,-2.5,9.19238815543) [6].move(1.0,0,0) [6].move(0,1.0,0)
+  layer14 = new Brick.move(-2.0,-2.0,9.89949493661) [5].move(1.0,0,0) [5].move(0,1.0,0)
+  layer15 = new Brick.move(-1.5,-1.5,10.6066017178) [4].move(1.0,0,0) [4].move(0,1.0,0)
+  layer16 = new Brick.move(-1.0,-1.0,11.313708499) [3].move(1.0,0,0) [3].move(0,1.0,0)
+  layer17 = new Brick.move(-0.5,-0.5,12.0208152802) [2].move(1.0,0,0) [2].move(0,1.0,0)
+  layer18 = new Brick.move(0.0,0.0,12.7279220614) [1].move(1.0,0,0) [1].move(0,1.0,0)
+}
+
+PyramidQueens1 {
+  layer0 = new ImmobileBrick.move(-3.5,-3.5,0.0) [8].move(1.0,0,0) [8].move(0,1.0,0)
+  layer1 = new ImmobileBrick.move(-3.0,-3.0,0.707106781187) [7].move(1.0,0,0) [7].move(0,1.0,0)
+  layer2 = new ImmobileBrick.move(-2.0,-2.0,1.707106781187) [5].move(1.0,0,0) [5].move(0,1.0,0)
+  layer3 = new Brick.move(-1.5,-1.5,2.41421356237) [4].move(1.0,0,0) [4].move(0,1.0,0)
+  layer4 = new Brick.move(-0.5,-0.5,3.41421356237) [2].move(1.0,0,0) [2].move(0,1.0,0)
+  layer5 = new Brick.move(0.0,0.0,4.12132034356) [1].move(1.0,0,0) [1].move(0,1.0,0)
+}
+
+PyramidQueens2 {
+  layer0 = new ImmobileBrick.move(-3.5,-3.5,0.0) [8].move(1.0,0,0) [8].move(0,1.0,0)
+  layer1 = new ImmobileBrick.move(-3.0,-3.0,0.707106781187) [7].move(1.0,0,0) [7].move(0,1.0,0)
+  layer2 = new ImmobileBrick.move(-2.0,-2.0,1.707106781187) [5].move(1.0,0,0) [5].move(0,1.0,0)
+  layer3 = new Brick.move(-1.5,-1.5,2.41421356237) [4].move(1.0,0,0) [4].move(0,1.0,0)
+  layer4 = new Brick.move(-0.5,-0.5,3.41421356237) [2].move(1.0,0,0) [2].move(0,1.0,0)
+  layer5 = new Brick.move(0.0,0.0,4.12132034356) [1].move(1.0,0,0) [1].move(0,1.0,0)
+}
+
+PyramidQueens3 {
+  layer0 = new ImmobileBrick.move(-3.5,-3.5,0.0) [8].move(1.0,0,0) [8].move(0,1.0,0)
+  layer1 = new Brick.move(-3.0,-3.0,0.707106781187) [7].move(1.0,0,0) [7].move(0,1.0,0)
+  layer2 = new Brick.move(-2.5,-2.5,1.41421356237) [6].move(1.0,0,0) [6].move(0,1.0,0)
+  layer3 = new Brick.move(-2.0,-2.0,2.12132034356) [5].move(1.0,0,0) [5].move(0,1.0,0)
+  layer4 = new Brick.move(-1.5,-1.5,2.82842712475) [4].move(1.0,0,0) [4].move(0,1.0,0)
+  layer5 = new Brick.move(-1.0,-1.0,3.53553390593) [3].move(1.0,0,0) [3].move(0,1.0,0)
+  layer6 = new Brick.move(-0.5,-0.5,4.24264068712) [2].move(1.0,0,0) [2].move(0,1.0,0)
+  layer7 = new Brick.move(0.0,0.0,4.94974746831) [1].move(1.0,0,0) [1].move(0,1.0,0)
+}
+
+
+
+
+# "ImmobileBrick"s are identical to "Brick"s,
+# except that they have a different atom type.
+# We can define groups based on atom type 
+# and apply fixes to them.
+
+ImmobileBrick {
+
+  # atomID molID atomType charge  x  y  z
+  write("Data Atoms") {
+    $atom  $mol  @atom     0.0  0.0 0.0 0.0
+  }
+
+  write_once("Data Masses") {
+    @atom 1.0
+  }
+
+  write_once("In Settings") {
+    #     U(r) = 4*epsilon_ij*((sigma_ij/r)^12 - (sigma_ij/r)^6)
+    #
+    #            i     j                 eps sig
+    pair_coeff @atom @atom    lj/cut     1.0 0.8908987181403393
+  }
+
+  write_once("In Settings") {
+    group gImmobile type @atom  
+    # (Atoms of this type belong to the "gImmobile" group)
+  }
+
+  write_once("In Init") {
+    atom_style   full
+    units        lj
+    pair_style   hybrid lj/cut 1.0
+  }
+}
+
+
+
+GoldBrick {
+
+  # atomID molID atomType charge  x  y  z
+  write("Data Atoms") {
+    $atom  $mol  @atom     0.0  0.0 0.0 0.0
+  }
+
+  write_once("Data Masses") {
+    @atom 1.0
+  }
+
+  write_once("In Settings") {
+    #     U(r) = 4*epsilon_ij*((sigma_ij/r)^12 - (sigma_ij/r)^6)
+    #
+    #            i     j                 eps sig
+    pair_coeff @atom @atom    lj/cut     1.0 0.8908987181403393
+  }
+
+  write_once("In Settings") {
+    group gMobile type @atom  
+    # (Atoms of this type belong to the "gMobile" group)
+  }
+
+  write_once("In Init") {
+    atom_style   full
+    units        lj
+    pair_style   lj/cut 1.0
+  }
+}
+
diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/system.lt b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/system.lt
new file mode 100644
index 0000000000..0c9c50ae9b
--- /dev/null
+++ b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/system.lt
@@ -0,0 +1,80 @@
+# Description.
+# This is a simulation of pyramid-like objects made of particles stacked 
+# and arranged like cannon-balls, or fruit-stands.  Ordinarilly, the stack 
+# does not collapse because the particles at the ground layer are immobilized.
+# However given an initial perterbation the pyramids collapse in an avalanche.
+# (This can happen, for example when you do not minimize the system beforehand.)
+# The particles roll down the pyramid and bounce off the "ground". The bouncing
+# is due to a repulsive external force which is added artificially.
+# (See the "run.in" file.)  The simulation looks weird without something 
+# to bounce off of.  So I added a graphene surface at the bottom as scenery. 
+# The ground does not serve any purpose except to look pretty.
+#
+# (Because there is no damping, I suspect that the distribution of heights of 
+#  the particles in a small area should approach the Boltzmann distribution, 
+#  if you run the simulation long enough.)
+
+
+# ----------------- Pyramids: -----------------
+
+import "pyramids.lt"
+
+# Move the pyramids into their locations in Giza (approximate)
+
+pyramidKhufu    = new    PyramidKhufu.move(210, 215, 1)
+pyramidKhafre   = new   PyramidKhafre.move(150, 150, 1)
+pyramidMenkaure = new PyramidMenkaure.move(105, 082, 1)
+PyramidQueens1  = new  PyramidQueens1.move(089, 059, 1)
+PyramidQueens2  = new  PyramidQueens2.move(100, 059, 1)
+PyramidQueens3  = new  PyramidQueens3.move(111, 059, 1)
+
+
+# --------------- Scenery: --------------------
+
+import "graphene_wall.lt"
+
+graphene_wall = new GrapheneWall
+
+write_once("In Settings") {
+  # Turn off all interactions with the graphene atoms by setting epsilon to 0.
+  # (We will use a different repulsive barrier to represent the ground instead.)
+  #  These atoms are just "for show".                     epsilon     sigma
+  pair_coeff  @atom:Graphene/C @atom:Graphene/C  lj/cut   0.00000     3.407
+
+  # Optional: Add the graphene atoms to the "gImmobile" group. Later freeze them
+  group gImmobile type @atom:Graphene/C
+}
+
+# Unfortunately, the ground still looks kind of ugly because moltemplate does
+# not yet know how to automatically connect nearby carbon atoms with C-C bonds 
+# (based on distance).  (As of 2013-4-29, moltemplate is not good at 
+# generating crystalline objects containing explicit bonds.)  
+# If you want bonds between atoms, use VMD's "carbon-nanotube-builder plugin"
+# (which creates data files with bonds) and then merge the two data files 
+# manually later.  (This is not done here.)
+
+
+# -------- override earlier settings ----------
+
+write_once("In Init") {
+  # Override any earlier style settings
+  atom_style      full
+  units           lj
+  pair_style      hybrid lj/cut 1.0
+  bond_style      none
+  angle_style     none
+  dihedral_style  none
+  improper_style  none
+  pair_modify     mix arithmetic
+  special_bonds   lj 0.0 0.0 0.0
+}
+
+# ------------ boundary conditions ------------
+
+write_once("Data Boundary") {
+  -1.842033 398.493813              xlo xhi
+  -0.708994 399.167013              ylo yhi
+   0.0             400.0            zlo zhi
+}
+# ---------------------------------------------
+
diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/run.in b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/run.in
new file mode 100644
index 0000000000..27b1e21aff
--- /dev/null
+++ b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/run.in
@@ -0,0 +1,64 @@
+# -- Init Section --
+
+include system.in.init
+boundary p p f
+
+# -- Atom Definition Section --
+
+read_data system.data
+
+# -- Settings Section --
+
+include system.in.settings
+
+# -- Run Section --
+
+
+timestep        0.0025
+dump            1 all custom 200 traj_nvt.lammpstrj id mol type x y z ix iy iz
+
+thermo_style    custom step temp pe etotal
+thermo          100  # time interval for printing out "thermo" data
+
+# ---- Set up the physical environment ----
+
+# Add gravity:
+fix fxGrav gMobile gravity 0.05 vector 0 0 -1 
+
+# Create a "ground" surface.
+# This is a repulsive "wall" which particles can bounce off of:
+
+fix fxWall gMobile wall/lj126 zlo EDGE 1.0 0.8908987181403393 1.0
+
+
+# ---- Evolve the system: ----
+
+# Evolve the (mobile) atoms using ordinary Newton's laws (NVE)
+
+fix fxNVE  gMobile nve
+
+
+#  IF YOU WANT TO ADD DAMPING, THEN UNCOMMENT THE NEXT LINE:
+#fix fxLan  gMobile langevin 0.001 0.001 10000.0 48279
+#  To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve"
+#  (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
+#  This was not tested.
+
+# For efficient simulation in parallel, try using "fix balance":
+# (This will adjust the spatial decomposition as the distribution of
+#  particles changes over time.)
+
+fix fxBalance gMobile balance 1000 xy 20 1.3
+
+# Optional: Improve efficiency by omitting the calcuation of interactions 
+# between immobile atoms:
+
+neigh_modify exclude group gImmobile gImmobile
+
+
+restart         50000  restart_nvt
+
+run		200000
+
+write_data  system_after_nvt.data
+
diff --git a/tools/moltemplate/moltemplate_manual.pdf b/tools/moltemplate/moltemplate_manual.pdf
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diff --git a/tools/moltemplate/src/bonds_by_type.py b/tools/moltemplate/src/bonds_by_type.py
new file mode 100755
index 0000000000..b19335c943
--- /dev/null
+++ b/tools/moltemplate/src/bonds_by_type.py
@@ -0,0 +1,380 @@
+#!/usr/bin/env python
+
+# Author: Andrew Jewett (jewett.aij at g mail)
+#         http://www.chem.ucsb.edu/~sheagroup
+# License: 3-clause BSD License  (See LICENSE.TXT)
+# Copyright (c) 2011, Regents of the University of California
+# All rights reserved.
+
+"""
+    bonds_by_type.py reads a LAMMPS data file (or an excerpt of a LAMMPS)
+    data file containing bonded many-body interactions by atom type
+    (and bond type), and generates a list of additional interactions
+    in LAMMPS format consistent with those type (to the standard out).
+
+    Typical Usage:
+
+    bonds_by_type.py -atoms atoms.data \\
+                     -bonds bonds.data \\
+                     -bondsbytype bonds_by_type.data \\
+                     > new_bonds.data
+
+"""
+
+#                     -bonds-ids-atom-pairs bonds_ids_atom_pairs.data \\
+
+import sys
+#from extract_lammps_data import *
+#from nbody_by_type_lib import GenInteractions_str
+import ttree_lex
+#from ttree_lex import *
+from lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid
+
+
+
+def LookupBondTypes(bond_types,
+                    bond_ids,
+                    bond_pairs,
+                    lines_atoms,
+                    lines_bonds,
+                    lines_bondsbytype,
+                    atom_style,
+                    section_name,
+                    prefix='',
+                    suffix='',
+                    bond_ids_offset=0):
+                    #report_progress = False):
+    """
+    LookupBondTypes() looks up bond types.
+
+    Output:
+    ...It looks up the corresponding type of each bond and store it in the 
+       "bond_types" list.  (If the bond_ids were not specified by the user, 
+       generate them and store them in the bond_ids list.)
+
+
+    Input (continued):
+       This function requires:
+    ...a list of bonded pairs of atoms
+        stored in the lines_bonds variable (from the "Data Bond List"
+                                       or "Data Bonds AtomId AtomId" sections)
+    ...and a list of atom types
+        stored in the lines_atoms variable (from the "Data Atoms" section)
+    ...and a list of bond-types-as-a-function-of-atom-types
+        stored in the lines_bondsbytype (from the "Data Bonds By Type" section)
+
+    Generated bond_ids (if applicable) are of the form 
+      prefix + str(number) + suffix
+        (where "number" begins at bond_ids_offset+1)
+
+    """
+
+    column_names = AtomStyle2ColNames(atom_style)
+    i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names)
+
+    atomids = []
+    atomtypes = []
+    atomids2types = {}
+
+    for iv in range(0, len(lines_atoms)):
+        line = lines_atoms[iv].strip()
+        if '#' in line:
+            icomment = line.find('#')
+            line = (line[:icomment]).strip()
+        if len(line) > 0:
+            tokens = ttree_lex.SplitQuotedString(line)
+            if ((len(tokens) <= i_atomid) or (len(tokens) <= i_atomtype)):
+                sys.stderr.write("\""+line+"\"\n")
+                raise(ttree_lex.InputError('Error not enough columns on line '+str(iv+1)+' of \"Atoms\" section.'))
+            tokens = ttree_lex.SplitQuotedString(line)
+            atomid = ttree_lex.EscCharStrToChar(tokens[i_atomid])
+            atomids.append(atomid)
+            atomtype = ttree_lex.EscCharStrToChar(tokens[i_atomtype])
+            atomtypes.append(atomtype)
+            atomids2types[atomid] = atomtype
+
+
+    assert(isinstance(bond_ids, list))
+    assert(isinstance(bond_types, list))
+    assert(isinstance(bond_pairs, list))
+    del bond_ids[:]
+    del bond_types[:]
+    del bond_pairs[:]
+
+    for ie in range(0, len(lines_bonds)):
+
+        line = lines_bonds[ie].strip()
+        if '#' in line:
+            icomment = line.find('#')
+            line = (line[:icomment]).strip()
+
+        if len(line) == 0:
+            continue
+
+        tokens = ttree_lex.SplitQuotedString(line)
+
+        if section_name == "Data Bonds AtomId AtomId":
+            if len(tokens) == 2:
+                bondid_n = bond_ids_offset + len(bond_ids) + 1
+                bond_ids.append(prefix+str(bondid_n)+suffix)
+                bond_pairs.append( (ttree_lex.EscCharStrToChar(tokens[0]),
+                                        ttree_lex.EscCharStrToChar(tokens[1])) )
+            else:
+                raise(ttree_lex.InputError('Incorrect number of columns on line '+str(ie+1)+' of \"'+section_name+'\" section.'))
+
+        elif section_name == "Data Bond List":
+            if len(tokens) == 3:
+                bond_ids.append(ttree_lex.EscCharStrToChar(tokens[0]))
+                bond_pairs.append( (ttree_lex.EscCharStrToChar(tokens[1]),
+                                    ttree_lex.EscCharStrToChar(tokens[2])) )
+            else:
+                raise(ttree_lex.InputError('Incorrect number of columns on line '+str(ie+1)+' of \"'+section_name+'\" section.'))
+
+        #elif section_name == "Data Bonds BondType AtomId AtomId":
+        #    if len(tokens) == 3:
+        #        bondid_n = bond_ids_offset + len(bond_ids) + 1
+        #        bond_ids.append(prefix+str(bondid_n)+suffix)
+        #        bond_types.append(ttree_lex.EscCharStrToChar(tokens[0]))
+        #        bond_pairs.append( (ttree_lex.EscCharStrToChar(tokens[1]),
+        #                            ttree_lex.EscCharStrToChar(tokens[2])) )
+        #    else:
+        #        raise(ttree_lex.InputError('Incorrect number of columns on line '+str(ie+1)+' of \"'+section_name+'\" section.'))
+
+        else:
+            raise(ttree_lex.InputError('Internal Error ('+g_program_name+'): Unknown section name: \"'+section_name+'\"'))
+
+
+    assert(len(bond_types) == 0)
+    typepattern_to_coefftypes = []
+
+    for i in range(0, len(lines_bondsbytype)):
+        line = lines_bondsbytype[i].strip()
+        if '#' in line:
+            icomment = line.find('#')
+            line = (line[:icomment]).strip()
+        if len(line) > 0:
+            tokens = ttree_lex.SplitQuotedString(line)
+
+            if (len(tokens) != 3):
+                raise(ttree_lex.InputError('Error: Wrong number of columns in the \"Bonds By Type\" section of data file.\n'
+                                 'Offending line:\n'+
+                                 '\"'+line+'\"\n'
+                                 'Expected 3 columns\n'))
+
+            coefftype = ttree_lex.EscCharStrToChar(tokens[0])
+            typepattern = []
+
+            for typestr in tokens[1:]:
+                if ((len(typestr) >= 2) and 
+                    (typestr[0] == '/') and (typestr[-1] == '/')):
+                    regex_str = typestr[1:-1]
+                    typepattern.append( re.compile(regex_str) )
+                else:
+                    typepattern.append(ttree_lex.EscCharStrToChar(typestr))
+
+            typepattern_to_coefftypes.append([typepattern, coefftype])
+            
+
+
+    assert(len(bond_ids) == len(bond_pairs))
+
+    for ie in range(0,len(bond_ids)):
+        bond_types.append(None)
+
+    for ie in range(0, len(bond_ids)):
+        bondid = bond_ids[ie]
+        (atomid1, atomid2) = bond_pairs[ie]
+
+        #for n in range(0, len(typepattern_to_coefftypes)):
+        for typepattern, coefftype in typepattern_to_coefftypes:
+
+            if atomid1 not in atomids2types:
+                raise ttree_lex.InputError('Error: atom \"'+atomid1+'\" not defined in \"Data Atoms\".\n'
+                                           '       This usually happens when the user mistypes one of the names of the\n'
+                                           '       $atoms in either a \"Data Atoms\" or \"Data Bond List\" section.\n'
+                                           '       To find out where the mistake occured, search the \n'
+                                           '       \"ttree_assignments.txt\" file for:\n'
+                                           '       \"'+atomid1+'\"\n')
+
+            if atomid2 not in atomids2types:
+                raise ttree_lex.InputError('Error: atom \"'+atomid2+'\" not defined in \"Data Atoms\".\n'
+                                           '       This usually happens when the user mistypes one of the names of the\n'
+                                           '       $atoms in either a \"Data Atoms\" or \"Data Bond List\" section.\n'
+                                           '       To find out where the mistake occured, search the \n'
+                                           '       \"ttree_assignments.txt\" file for:\n'
+                                           '       \"'+atomid2+'\"\n')
+
+            atomtype1 = atomids2types[atomid1]
+            atomtype2 = atomids2types[atomid2]
+
+            # use string comparisons to check if atom types match the pattern
+            if (ttree_lex.MatchesAll((atomtype1, atomtype2), typepattern) or
+                ttree_lex.MatchesAll((atomtype2, atomtype1), typepattern)):
+                # ("MatchesAll()" defined in "ttree_lex.py")
+
+                bond_types[ie] = coefftype
+
+    for ie in range(0, len(bond_ids)):
+        if not bond_types[ie]:
+            atomtype1 = atomids2types[atomid1]
+            atomtype2 = atomids2types[atomid2]
+            raise ttree_lex.InputError('Error: No bond types defined for the bond between\n'
+                              '       atoms '+atomid1+' (type '+atomtype1+')\n'
+                              '         and '+atomid2+' (type '+atomtype2+')\n')
+
+
+
+
+if __name__ == "__main__":
+
+    g_program_name = __file__.split('/')[-1]  # = 'nbody_by_type.py'
+    g_date_str     = '2013-8-06'
+    g_version_str  = '0.1'
+
+    #######  Main Code Below: #######
+    sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+' ')
+    if sys.version < '3':
+        sys.stderr.write(' (python version < 3)\n')
+    else:
+        sys.stderr.write('\n')
+
+    try:
+        fname_atoms = None
+        fname_bonds = None
+        fname_bondsbytype = None
+        section_name = 'Data Bond List'  # (This will be replaced later.)
+        atom_style = 'full'
+        prefix=''
+        suffix=''
+        bond_lack_types = False
+
+        argv = [arg for arg in sys.argv]
+
+
+        # Loop over the remaining arguments not processed yet.
+        # These arguments are specific to the lttree.py program
+        # and are not understood by ttree.py:
+        i = 1
+        while i < len(argv):
+            #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n')
+            if ((argv[i].lower() == '-?') or
+                (argv[i].lower() == '--?') or
+                (argv[i].lower() == '-help') or
+                (argv[i].lower() == '-help')):
+                if i+1 >= len(argv):
+                    sys.stdout.write(man_page_text+'\n')
+                    sys.exit(0)
+
+            elif argv[i].lower() == '-atoms':
+                if i+1 >= len(argv):
+                    raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n'
+                                     '       text which might appear in the "Atoms" section of a LAMMPS data file.\n')
+                fname_atoms = argv[i+1]
+                del(argv[i:i+2])
+
+            elif argv[i].lower() == '-bonds':
+                if i+1 >= len(argv):
+                    raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n'
+                                     '       text which might appear in the "Bonds" section of a LAMMPS data file.\n')
+                fname_bonds = argv[i+1]
+                del(argv[i:i+2])
+
+            elif argv[i].lower() == '-bond-list':
+                if i+1 >= len(argv):
+                    raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name\n')
+                    #raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n'
+                    #                 '       text which might appear in the "Bonds No Types" section of a LAMMPS data file.\n')
+                fname_bonds = argv[i+1]
+                section_name = "Data Bond List"
+                del(argv[i:i+2])
+
+            elif argv[i].lower() == '-bondsbytype':
+                if i+1 >= len(argv):
+                    raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name\n')
+
+                    #raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing\n'
+                    #                 '       text which might appear in the "'+section_name+' By Type" section\n'
+                    #                 '       of a LAMMPS data file.\n')
+                fname_bondsbytype = argv[i+1]
+                del(argv[i:i+2])
+
+            elif ((argv[i].lower() == '-atom-style') or 
+                (argv[i].lower() == '-atom_style')):
+                if i+1 >= len(argv):
+                    raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a an atom_style name.\n'
+                                     '       (Or single quoted string which includes a space-separated\n'
+                                     '       list of column names.)\n')
+                atom_style = argv[i+1]
+                del(argv[i:i+2])
+
+            elif argv[i].lower() == '-prefix':
+                if i+1 >= len(argv):
+                    raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a prefix string\n'
+                                     '       (a string you want to appear to the left of the integer\n'
+                                     '        which counts the bonded interactions you have generated.)\n')
+                prefix = argv[i+1]
+                del(argv[i:i+2])
+
+            elif argv[i].lower() == '-suffix':
+                if i+1 >= len(argv):
+                    raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a suffix string\n'
+                                     '       (a string you want to appear to the right of the integer\n'
+                                     '        which counts the bonded interactions you have generated.)\n')
+                prefix = argv[i+1]
+                del(argv[i:i+2])
+
+            elif argv[i][0] == '-':
+                raise ttree_lex.InputError('Error('+g_program_name+'):\n'
+                                 'Unrecogized command line argument \"'+argv[i]+'\"\n')
+            else:
+                i += 1
+
+        if len(argv) != 1:
+            # if there are more than 2 remaining arguments,
+            problem_args = ['\"'+arg+'\"' for arg in argv[1:]]
+            raise ttree_lex.InputError('Syntax Error('+g_program_name+'):\n\n'
+                             '       Problem with argument list.\n'
+                             '       The remaining arguments are:\n\n'
+                             '         '+(' '.join(problem_args))+'\n\n'
+                             '       (The actual problem may be earlier in the argument list.)\n')
+
+        bond_types = []
+        bond_ids = []
+        bond_pairs = []
+
+        fatoms = open(fname_atoms, 'r')
+        fbonds = open(fname_bonds, 'r')
+        fbondsbytype = open(fname_bondsbytype, 'r')
+        lines_atoms = fatoms.readlines()
+        lines_bonds = fbonds.readlines()
+        lines_bondsbytype = fbondsbytype.readlines()
+        fatoms.close()
+        fbonds.close()
+        fbondsbytype.close()
+
+        LookupBondTypes(bond_types,
+                        bond_ids,
+                        bond_pairs,
+                        lines_atoms,
+                        lines_bonds,
+                        lines_bondsbytype,
+                        atom_style,
+                        section_name,
+                        prefix='',
+                        suffix='')
+
+        assert(len(bond_types) == len(bond_ids) == len(bond_pairs))
+
+        ie=0
+        N = len(bond_types)
+        for ie in range(0, N):
+            sys.stdout.write(bond_ids[ie] + ' ' +
+                             bond_types[ie] + ' ' +
+                             bond_pairs[ie][0] + ' ' +
+                             bond_pairs[ie][1] + '\n')
+
+
+    except (ValueError, ttree_lex.InputError) as err:
+        sys.stderr.write('\n'+str(err)+'\n')
+        sys.exit(-1)
+
diff --git a/tools/moltemplate/src/docs_useful_scripts/docs_dump2data.txt b/tools/moltemplate/src/docs_useful_scripts/docs_dump2data.txt
new file mode 100644
index 0000000000..2a29ba38d1
--- /dev/null
+++ b/tools/moltemplate/src/docs_useful_scripts/docs_dump2data.txt
@@ -0,0 +1,121 @@
+  (Rough-draft documentation for dump2data.py and raw2data.py)
+
+   ---- Description ----
+
+"dump2data.py" was originally designed to convert dump files into LAMMPS DATA format (for restarting a simulation from where it left off).  However it also reads and writes .XYZ and .RAW (simple 3-column text format) files also.
+
+   Comparison with pizza.py:
+This script duplicates some of the tools in pizza.py, but you don't have to learn python to use it.  If you are willing to learn a little python, pizza.py, can handle more general dump files which might cause dump2data.py to crash (eg "atom_style tri").  Unlike "dump2data.py", pizza.py is maintained by the lammps team:
+http://pizza.sandia.gov/doc/Manual.html
+
+   ----- General Usage -----
+
+General usage:
+
+dump2data.py [old_data_file -xyz -raw -last -t time -tstart ta -tstop tb -interval n -multi -center -scale x  -atomstyle style]  < DUMP_FILE > OUTPUT_FILE
+
+    ----- examples -----
+
+   If your LAMMPS dump file is named "traj.lammpstrj", you can
+extract the coordinates this way:
+
+dump2data.py -xyz < traj.lammpstrj > traj.xyz
+
+This generates a 3-column text file containing the xyz coordinates on each line of each atom (sorted by atomid).  If there are multiple frames in the trajectory file, it will concatenate them together this way:
+
+8192
+LAMMPS data from timestep 50000
+1 -122.28 -19.2293 -7.93705
+2 -121.89 -19.2417 -8.85591
+3 -121.6 -19.2954 -7.20586
+:   :          :            :
+8192
+LAMMPS data from timestep 100000
+1 -121.59 -20.3273 -2.0079
+2 -122.2 -19.8527 -2.64669
+3 -120.83 -19.7342 -2.2393
+
+(When using the "-raw" argument to create simple 3-column .RAW files, blank lines are used to delimit different frames in the trajectory.)
+
+---- optional command line arguments ---
+
+If you want to select a particular frame from the trajectory, use:
+
+dump2data.py -xyz -t 10000 < traj.lammpstrj > coords.xyz
+
+To select the most recent (complete) frame, use:
+
+dump2data.py -xyz -last < traj.lammpstrj > coords.xyz
+
+(If the last frame is incomplete, this script will attempt to use the previous frame.)
+
+If you want to select multiple frames, but there are too many frames in your trajectory, you can run dump2data.py this way...
+
+dump2data.py -xyz -interval 10000 < traj.lammpstrj > traj.xyz
+
+...to indicate the desired interval between frames (it must be a multiple of
+the save interval).  You can also use "-tstart 500000 and "-tstop 1000000" arguments to limit the output to a particular range of time.  (500000-1000000 in this example).
+
+--- creating DATA files ---
+
+"dump2data.py" can also create lammps DATA files.  You must supply it with an existing DATA file containing the correct number of atoms and topology information.
+
+If your coordinates are stored in a DUMP file (eg "traj.lammpstrj"), you can create a new data file this way:
+
+dump2data.py -t 10000 data_file < traj.lammpstrj > new_file
+
+Again, in this example, "10000" is the timestep for the frame you have selected.  You can use "-last" to select the last frame.  If you do not specify the frame you want, multiple data files may be created...
+
+Creating multiple data files:
+The "-multi" command line argument tells "dump2data.py" to generate a new data file for each frame in the trajectory/dump-file.  Those files will have names ending in ".1", ".2", ".3", ...  (If you use the "-interval" argument, frames in the trajectory whose timestep is not a multiple of the interval will be discarded.)  I can't remember if this behavior is switched on by default.  
+
+Reading simple 3-column coordinate files:
+If you have a file containing only the coordinates of the atoms (in sorted order), you can use "raw2data.py" to create a data file with those atoms coordinates.
+
+raw2data.py -atomstyle ATOMSTYLE data_file < coords.raw  > new_data_file
+
+(where ATOMSTYLE is a quoted string, such as "full" or "hybrid sphere dipole" discussed earlier.  Warning: "raw2data.py" is not a stand-alone script.  Make sure raw2data.py is located in the same directory with dump2data.py.)
+
+--- scaling and centering coordinates ---
+
+-center
+  This will center the coordinates around the geometric center, so that the average position of the atoms in each frame is located at the origin.  (This script attempts to pay attention to the periodic image flags.  As such, I think this script works with triclinic cells, but I have not tested that feature carefully.)
+
+-scale 1.6
+  This will multiply the coordinates by a constant (eg "1.6")  (Please email me if this fails with periodic image flags.)
+
+---- limitations ----
+
+Speed.
+The program is somewhat slow, although it should be able to handle big trajectories.  If speed is important to you, you probably should write your own custom script or use pizza.py which might be faster.
+
+triclinic cells
+  Support for triclinic cells has been added, but not tested.
+
+exotic atom_styles
+
+  This script was designed to work with point-like atoms, and it extracts the x,y,z (and if present vx,vy,vz velocity) degrees of freedom and (by default) copies it to the new data being created by this script.
+
+By default, this script assumes you are using "atom_style full".
+If you are using some other atom style (eg "hybrid bond dipole"), then you can try to run it this way:
+
+dump2data.py -t 10000 \
+  -atomstyle "hybrid bond dipole" \
+  old_data_file < traj.lammpstrj > new_data_file
+
+In general, the -atomstyle argument can be any of the atom styles listed in the
+table at:
+http://lammps.sandia.gov/doc/atom_style.html
+...such as "angle", "bond", "charge", "full", "molecular", "dipole", "ellipsoid", or any hybrid combination of these styles.  (When using hybrid atom styles, you must enclose the argument in quotes, for example: "hybrid sphere dipole")
+Warning: I have not tested using dump2data.py with exotic (non-point-like) atom
+styles.  (I suspect that the script will not crash, but the dipole orientations
+will not be updated.)
+
+You can also customize the order columns you want to appear in that file using -atomstyle �molid x y z atomid atomtype mux muy muz�, but again, I don't think the mux, muy, muz information in the new data file will be accurate.
+
+I also strongly suspect that "dump2data.py" does not currently work with the "tri", "ellipsoid", and new "body" styles.
+
+Again, try using pizza.py if you are simulating systems with exotic data types.
+http://pizza.sandia.gov/doc/Manual.html
+
+I hope this is useful to someone.
diff --git a/tools/moltemplate/src/docs_useful_scripts/docs_extract_lammps_data.txt b/tools/moltemplate/src/docs_useful_scripts/docs_extract_lammps_data.txt
new file mode 100644
index 0000000000..2b591d0fa3
--- /dev/null
+++ b/tools/moltemplate/src/docs_useful_scripts/docs_extract_lammps_data.txt
@@ -0,0 +1,60 @@
+extract_lammps_data.py is a simple script which extracts sections of text from
+a LAMMPS data file.  (Of coarse, you can accomplish the same thing with a text
+editor, but this script performs the task automatically.)
+
+
+Typical usage: 
+
+extract_lammps_data.py SECTION_NAME < FILE.DATA > EXCERPT.TXT
+
+This extracts a section from a LAMMPS data file and saves it in EXCERPT.TXT.
+
+More general usage:
+
+extract_lammps_data.py [-n] SECTION_LIST < FILE.DATA > EXCERPT.TXT
+
+The SECTION_LIST is a list of sections you want in your output file 
+(eg "EXCERPT.TXT").  Each section must be a quoted-string, and spaces 
+(not commas) should separate each section name.
+
+The optional "-n" flag negates the selection.  (Selecting instead, everything
+except the sections you listed.)
+
+Examples:
+
+extract_lammps_data.py "Atoms" < FILE.DATA > Atoms.txt
+extract_lammps_data.py "Header" < FILE.DATA > Header.txt
+extract_lammps_data.py -n "Header" < FILE.DATA > everything_except_Header.txt
+
+extract_lammps_data.py "Bonds" "Angles" "Dihedrals" "Impropers" \
+                       < FILE.DATA > topology.txt
+
+extract_lammps_data.py "Pair Coeffs" "Bond Coeffs" "Angle Coeffs" \
+                       "Dihedral Coeffs" "Improper Coeffs" \
+                       < FILE.DATA > force_field.txt
+
+
+The following section names are allowed:
+
+"Header"                  # The header section at the beginning of the file.
+"Atoms"
+"Masses"
+"Bonds"
+"Bond Coeffs"
+"Angles"
+"Angle Coeffs"
+"Dihedrals"
+"Dihedral Coeffs"
+"Impropers"
+"Improper Coeffs"
+"BondBond Coeffs"          # class2 angles
+"BondAngle Coeffs"         # class2 angles
+"MiddleBondTorsion Coeffs" # class2 dihedrals
+"EndBondTorsion Coeffs"    # class2 dihedrals
+"AngleTorsion Coeffs"      # class2 dihedrals
+"AngleAngleTorsion Coeffs" # class2 dihedrals
+"BondBond13 Coeffs"        # class2 dihedrals
+"AngleAngle Coeffs"        # class2 impropers
+"Angles By Type"           # moltemplate-specific. (not standard LAMMPS)
+"Dihedrals By Type"        # moltemplate-specific. (not standard LAMMPS)
+"Angles By Type'           # moltemplate-specific. (not standard LAMMPS)
diff --git a/tools/moltemplate/src/docs_useful_scripts/docs_raw2data.txt b/tools/moltemplate/src/docs_useful_scripts/docs_raw2data.txt
new file mode 100644
index 0000000000..0bcb951c8d
--- /dev/null
+++ b/tools/moltemplate/src/docs_useful_scripts/docs_raw2data.txt
@@ -0,0 +1,56 @@
+raw2data.py replaces the coordinates of a LAMMPS data file with new coordinates.
+
+
+Typical usage:
+
+raw2data.py -atomstyle ATOMSTYLE FILE_OLD.data < COORDS.raw > FILE_NEW.data
+
+
+This will create a new LAMMPS DATA file named "FILE_NEW.data" whose atom
+coordinates are copied from the COORDS.raw file, but is otherwise identical
+to the original DATA file (eg, "FILE_OLD.data").  The optional 
+-atomstyle ATOMSTYLE argument tells raw2data.py about the format of the DATA 
+file.  If not specified, the atom style is "full" by default.
+
+
+Arguments:
+
+ATOMSTYLE is a quoted string, such as "full" or "hybrid sphere dipole" indicating the format of the data file.  It can be any of the atom styles listed in the table at:
+http://lammps.sandia.gov/doc/atom_style.html
+...such as "angle", "bond", "charge", "full", "molecular", "dipole", "ellipsoid"
+or any hybrid combination of these styles.
+
+FILE_OLD.data
+The second argument to raw2data.py is the name of a DATA file you want to read.
+raw2data.py will replace the coordinates in the "Atoms" section of this file,
+while preserving the rest of the data file.
+
+COORDS.raw is a simple 3-column ASCII file containing the coordinates of the
+atoms in your system.  It has a very simple format:
+-122.28 -19.2293 -7.93705
+-121.89 -19.2417 -8.85591
+-121.6 -19.2954 -7.20586
+-121.59 -20.3273 -2.0079
+-122.2 -19.8527 -2.64669
+-120.83 -19.7342 -2.2393
+  :        :        :
+
+The order of the atoms in this file should match the ATOM-ID number in the 
+first column of the "Atoms" section of the FILE_OLD.data file.
+(...I THINK...
+ To be on the safe side, use a DATA file with the atoms in sorted order.)
+
+Exotic atom styles:
+   When using hybrid atom styles, you must enclose the argument in quotes, 
+for example: "hybrid sphere dipole"
+
+   Warning 1: I have not tested using raw2data.py with exotic (non-point-like) 
+atom styles.  (I suspect that the script will not crash, but dipole orientations
+and other internal degrees of freedom will not be updated.)
+
+   Warning 2: "raw2data.py" is not a stand-alone script.  Make sure dump2data.py is located in the same directory with raw2data.py.
+
+   Note: I have not tested it, but I suspect many of the other arguments that work with "dump2data.py", such as "-scale", and "-xyz" also work with raw2data.py.
+
+Try using pizza.py if you are simulating systems with exotic data types.
+http://pizza.sandia.gov/doc/Manual.html
diff --git a/tools/moltemplate/src/dump2data.py b/tools/moltemplate/src/dump2data.py
new file mode 100755
index 0000000000..fb5fb74014
--- /dev/null
+++ b/tools/moltemplate/src/dump2data.py
@@ -0,0 +1,1289 @@
+#!/usr/bin/env python
+# -*- coding: utf-8 -*-
+"""
+dump2data.py
+
+Extract dynamical degrees of freedom from a lammps DUMP file (from the stdin)
+and construct a new DATA file (to the stdout).
+A reference DATA file is needed (argument).
+
+   basic usage 
+./dump2data.py orig_file.data < dump.lammpstrj > new_file.data
+   (This extract last frame, uses "full" atom_style.)
+
+   options:
+./dump2data.py [-t t -atomstyle style] orig.data < dump.lammpstrj > new.data
+
+"""
+
+# Authors: Andrew Jewett
+# License: New BSD License
+# Copyright (c) 2014
+# All rights reserved.
+
+
+import sys
+from collections import defaultdict
+from operator import itemgetter, attrgetter
+
+
+class InputError(Exception):
+    def __init__(self, err_msg):
+        self.err_msg = err_msg
+    def __str__(self):
+        return self.err_msg
+
+
+def ErrorLeader(infile, lineno):
+    return '\"'+infile+'\", line '+str(lineno)+': '
+
+
+class MiscSettings(object):
+    def __init__(self):
+        self.tstart = None
+        self.tstop = None
+        self.timestep_str = ''
+        self.last_frame = False
+        self.center_frame = False
+        self.output_format = 'data'
+        self.input_format = 'dump'
+        self.multi = True
+        self.skip_interval = 1
+        self.scale = None
+
+
+class AtomStyleSettings(object):
+    def __init__(self):
+        # The following new member data indicate which columns store
+        # LAMMPS-specific information.  
+        # The next 6 members store keep track of the different columns 
+        # of the "Atoms" section of a LAMMPS data file:
+        self.column_names = [] #<--A list of column names (optional)
+        self.i_coords=[] #<--A triplet of integers indicating which columns store coordinate data
+        #self.ii_coords= [] #<--A list of triplets of column indexes storing coordinate data
+        self.ii_vects=[]       #<--A list of triplets of column indexes storing directional data
+                               #   (such as dipole or ellipsoid orientations)
+        self.i_atomid=None     #<--An integer indicating which column has the atomid
+        self.i_atomtype=None   #<--An integer indicating which column has the atomtype
+        self.i_molid=None      #<--An integer indicating which column has the molid, if applicable
+
+
+
+class DataSettings(AtomStyleSettings):
+    def __init__(self):
+        AtomStyleSettings.__init__(self)
+        self.contents  = ''
+        self.file_name = ''
+
+
+
+# Atom Styles in LAMMPS as of 2011-7-29
+g_style_map = {'angle':    ['atom-ID','molecule-ID','atom-type','x','y','z'],
+               'atomic':   ['atom-ID','atom-type','x','y','z'],
+               'bond':     ['atom-ID','molecule-ID','atom-type','x','y','z'],
+               'charge':   ['atom-ID','atom-type','q','x','y','z'],
+               'colloid':  ['atom-ID','atom-type','x','y','z'],
+               'dipole':   ['atom-ID','atom-type','q','x','y','z','mux','muy','muz'],
+               'electron': ['atom-ID','atom-type','q','spin','eradius','x','y','z'],
+               'ellipsoid':['atom-ID','atom-type','x','y','z','quatw','quati','quatj','quatk'],
+               'full':     ['atom-ID','molecule-ID','atom-type','q','x','y','z'],
+               'granular': ['atom-ID','atom-type','diameter','density','x','y','z'],
+               'molecular':['atom-ID','molecule-ID','atom-type','x','y','z'],
+               'peri':     ['atom-ID','atom-type','volume','density','x','y','z'],
+               'hybrid':   ['atom-ID','atom-type','x','y','z']}
+
+
+
+
+def AtomStyle2ColNames(atom_style_string):
+
+    atom_style_string = atom_style_string.strip()
+    if len(atom_style_string) == 0:
+        raise InputError('Error(dump2data): Invalid atom_style\n'
+                         '       (The atom_style command was followed by an empty string.)\n')
+    atom_style_args = atom_style_string.split()
+    atom_style      = atom_style_args[0]
+
+    hybrid_args     = atom_style_args[1:]
+    if (atom_style not in g_style_map):
+        if (len(atom_style_args) >= 2):
+            # If the atom_style_string includes at least 2 words, then we 
+            # interpret this as a list of the individual column names
+            return atom_style_args
+        else:
+            raise InputError('Error(dump2data): Unrecognized atom_style: \"'+atom_style+'\"\n')
+
+    if (atom_style != 'hybrid'):
+        return g_style_map[atom_style]
+    else:
+        column_names = ['atom-ID','atom-type','x','y','z']
+        if (len(hybrid_args)==0):
+                raise InputError('Error(dump2data): atom_style hybrid must be followed by a sub_style.\n')
+        for sub_style in hybrid_args:
+            if (sub_style not in g_style_map):
+                raise InputError('Error(dump2data): Unrecognized atom_style: \"'+sub_style+'\"\n')
+            for cname in g_style_map[sub_style]:
+                if cname not in column_names:
+                    column_names.append(cname)
+
+        return column_names
+
+
+def ColNames2AidAtypeMolid(column_names):
+    # Because of the diversity of ways that these 
+    # numbers are referred to in the LAMMPS documentation,
+    # we have to be flexible and allow the user to refer
+    # to these quantities in a variety of ways.
+    # Hopefully this covers everything:
+
+    i_atomid = None
+    if 'atom-ID' in column_names:
+        i_atomid = column_names.index('atom-ID')
+    elif 'atom−ID' in column_names: # (− is the character used in the manual)
+        i_atomid = column_names.index('atom−ID')
+    elif 'atomID' in column_names:
+        i_atomid = column_names.index('atomID')
+    elif 'atomid' in column_names:
+        i_atomid = column_names.index('atomid')
+    elif 'id' in column_names:
+        i_atomid = column_names.index('id')
+    elif 'atom' in column_names:
+        i_atomid = column_names.index('atom')
+    elif '$atom' in column_names:
+        i_atomid = column_names.index('$atom')
+    else:
+        raise InputError('Error(dump2data): List of column names lacks an \"atom-ID\"\n')
+
+    i_atomtype = None
+    if 'atom-type' in column_names:
+        i_atomtype = column_names.index('atom-type')
+    elif 'atom−type' in column_names: # (− hyphen character used in manual)
+        i_atomtype = column_names.index('atom−type')
+    elif 'atomtype' in column_names:
+        i_atomtype = column_names.index('atomtype')
+    elif 'type' in column_names:
+        i_atomtype = column_names.index('type')
+    elif '@atom' in column_names:
+        i_atomtype = column_names.index('@atom')
+    else:
+        raise InputError('Error(dump2data): List of column names lacks an \"atom-type\"\n')
+
+    i_molid = None
+    if 'molecule-ID' in column_names:
+        i_molid = column_names.index('molecule-ID')
+    elif 'molecule−ID' in column_names: # (− hyphen character used in manual)
+        i_molid = column_names.index('molecule−ID')
+    elif 'moleculeID' in column_names:
+        i_molid = column_names.index('moleculeID')
+    elif 'moleculeid' in column_names:
+        i_molid = column_names.index('moleculeid')
+    elif 'molecule' in column_names:
+        i_molid = column_names.index('molecule')
+    elif 'molID' in column_names:
+        i_molid = column_names.index('molID')
+    elif 'molid' in column_names:
+        i_molid = column_names.index('molid')
+    elif 'mol' in column_names:
+        i_molid = column_names.index('mol')
+    elif '$mol' in column_names:
+        i_molid = column_names.index('$mol')
+    else:
+        pass # some atom_types do not have a valid molecule-ID
+
+    return i_atomid, i_atomtype, i_molid
+
+
+
+def ColNames2Coords(column_names):
+    """ Which of the columns correspond to coordinates 
+        which must be transformed using rigid-body 
+        (affine: rotation + translation) transformations?
+        This function outputs a list of lists of triplets of integers.
+
+    """
+    i_x = None
+    i_y = None
+    i_z = None
+    if 'x' in column_names:
+        i_x = column_names.index('x')
+    if 'y' in column_names:
+        i_y = column_names.index('y')
+    if 'z' in column_names:
+        i_z = column_names.index('z')
+    if (((i_x != None) != (i_y != None)) or
+        ((i_y != None) != (i_z != None)) or
+        ((i_z != None) != (i_x != None))):
+        raise InputError('Error(dump2data): columns must include \"x\", \"y\", and \"z\".\n')
+    return [[i_x, i_y, i_z]]
+
+
+def ColNames2Vects(column_names):
+    """ Which of the columns correspond to coordinates 
+        which must be transformed using rotations?
+        Some coordinates like dipole moments and 
+        ellipsoid orientations should only be rotated
+        (not translated).
+        This function outputs a list of lists of triplets of integers.
+
+    """
+    vects = []
+    i_mux = None
+    i_muy = None
+    i_muz = None
+    if 'mux' in column_names:
+        i_mux = column_names.index('mux')
+    if 'muy' in column_names:
+        i_muy = column_names.index('muy')
+    if 'muz' in column_names:
+        i_muz = column_names.index('muz')
+    if (((i_mux != None) != (i_muy != None)) or
+        ((i_muy != None) != (i_muz != None)) or
+        ((i_muz != None) != (i_mux != None))):
+        raise InputError('Error(dump2data): custom atom_style list must define mux, muy, and muz or none.\n')
+    if i_mux != None:
+        vects.append([i_mux, i_muy, i_muz])
+    i_quati = None
+    i_quatj = None
+    i_quatk = None
+    if 'quati' in column_names:
+        i_quati = column_names.index('quati')
+    if 'quatj' in column_names:
+        i_quatj = column_names.index('quatj')
+    if 'quatk' in column_names:
+        i_quatk = column_names.index('quatk')
+    if (((i_quati != None) != (i_quatj != None)) or
+        ((i_quatj != None) != (i_quatk != None)) or
+        ((i_quatk != None) != (i_quati != None))):
+        raise InputError('Error(dump2data): custom atom_style list must define quati, quatj, and quatk or none.\n')
+    if i_quati != None:
+        vects.append([i_quati, i_quatj, i_quatk])
+    return vects
+
+
+
+
+
+def ParseArgs(argv, 
+              misc_settings, 
+              data_settings, 
+              warning_strings=None):
+
+    # Loop over the remaining arguments not processed yet.
+    # These arguments are specific to the lttree.py program
+    # and are not understood by this program.
+    i = 1
+    while i < len(argv):
+        #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n')
+        if ((argv[i].lower() == '-atomstyle') or 
+            (argv[i].lower() == '-atom_style') or 
+            (argv[i].lower() == '-atom-style')):
+            in_init = []
+            if i+1 >= len(argv):
+                raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by a an atom_style name.\n'
+                                 '       (Or single quoted string which includes a space-separated\n'
+                                 '       list of column names.)\n')
+            data_settings.column_names = AtomStyle2ColNames(argv[i+1])
+            sys.stderr.write('    \"Atoms\" column format:\n')
+            sys.stderr.write('    '+(' '.join(data_settings.column_names))+'\n')
+
+            # ColNames2Coords() and ColNames2Vects() generate lists of
+            # triplets of integers, storing the column numbers containing
+            # x, y, and z coordinate values, and vx,vy,vz direction vectors.
+            data_settings.ii_vects = ColNames2Vects(data_settings.column_names)
+            ii_coords = ColNames2Coords(data_settings.column_names)
+            # This program assumes that there is only one coordinate triplet
+            # (x,y,z) for each atom.  Hence we assume that len(ii_coords)==1
+            assert(len(ii_coords) == 1)
+            data_settings.i_coords = ii_coords[0]
+
+            # Now figure out which columns correspond to atomid, atomtype, molid
+            data_settings.i_atomid, data_settings.i_atomtype, data_settings.i_molid = ColNames2AidAtypeMolid(data_settings.column_names)
+            del(argv[i:i+2])
+
+        elif (argv[i].lower() == '-icoord'):
+            if i+1 >= len(argv):
+                raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by list of integers\n'
+                                 '       corresponding to column numbers for coordinates in\n'
+                                 '       the \"Atoms\" section of a LAMMPS data file.\n') 
+            ilist = argv[i+1].split()
+            if (len(ilist) % 3) != 0:
+                raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by list of integers.\n'
+                                 '       This is usually a list of 3 intebers, but it can contain more.\n'
+                                 '       The number of cooridnate columns must be divisible by 3,\n'
+                                 '       (even if the simulation is in 2 dimensions)\n')
+
+            #ii_coords = []
+            #for i in range(0, len(ilist)/3):
+            #    cols = [ilist[3*i]+1, ilist[3*i+1]+1, ilist[3*i+2]+1]
+            #    ii_coords.append(cols)
+            #if ((len(ii_coords) != 0) or (len(ii_coords[0]) != 3)):
+            #    raise InputError('Error(dump2data): Argument \"'+argv[i]+'\" must be followed by exactly 3 integers.\n')
+
+            data_settings.i_coords = ilist
+            if (len(i_coords) != 3):
+                raise InputError('Error(dump2data): Argument \"'+argv[i]+'\" must be followed by exactly 3 integers.\n')
+
+            data_settings.i_coords = ii_coords[0]
+
+            del(argv[i:i+2])
+
+        elif (argv[i].lower() == '-ivect'):
+            if i+1 >= len(argv):
+                raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by list of integers\n'
+                                 '       corresponding to column numbers for direction vectors in\n'
+                                 '       the \"Atoms\" section of a LAMMPS data file.\n') 
+            ilist = argv[i+1].split()
+            if (len(ilist) % 3) != 0:
+                raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by list of integers.\n'
+                                 '       This is usually a list of 3 intebers, but it can contain more.\n'
+                                 '       The number of cooridnate columns must be divisible by 3,\n'
+                                 '       (even if the simulation is in 2 dimensions)\n')
+
+            data_settings.ii_vects = []
+            for i in range(0, len(ilist)/3):
+                cols = [ilist[3*i]+1, ilist[3*i+1]+1, ilist[3*i+2]+1]
+                setting.ii_vects.append(cols)
+            # This should override any earlier settings as a result of the
+            # -atomstyle argument.  So you can specify a custom list of column
+            # names using -atomstyle "list of column names", and then afterwards
+            # specify which of these columns correspond to direction vectors
+            # using the "-ivect" command line argument later on.
+            # This way, in theory you should be able to read columns from
+            # new custom atom-styles that have not been invented yet.
+            # (Although I haven't tested this.)
+
+            del(argv[i:i+2])
+        # i_atomid is not really needed for this program, but I load it anyway
+        elif ((argv[i].lower() == '-iatomid') or 
+              (argv[i].lower() == '-iid') or 
+              (argv[i].lower() == '-iatom-id')):
+            if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))):
+                raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by an integer\n'
+                                 '       (>=1) indicating which column in the \"Atoms\" section of a\n'
+                                 '       LAMMPS data file contains the atom id number (typically 1).\n'
+                                 '       (This argument is unnecessary if you use the -atomstyle argument.)\n')
+            i_atomid = int(argv[i+1])-1
+            del(argv[i:i+2])
+        # i_atomtype is not really needed for this program, but I load it anyway
+        elif ((argv[i].lower() == '-iatomtype') or 
+              (argv[i].lower() == '-itype') or               
+              (argv[i].lower() == '-iatom-type')):
+            if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))):
+                raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by an integer\n'
+                                 '       (>=1) indicating which column in the \"Atoms\" section of a\n'
+                                 '       LAMMPS data file contains the atom type.\n'
+                                 '       (This argument is unnecessary if you use the -atomstyle argument.)\n')
+            i_atomtype = int(argv[i+1])-1
+            del(argv[i:i+2])
+        # i_molid is not really needed for this program, but I load it anyway
+        elif ((argv[i].lower() == '-imolid') or 
+              (argv[i].lower() == '-imol') or 
+              (argv[i].lower() == '-imol-id') or 
+              (argv[i].lower() == '-imoleculeid') or 
+              (argv[i].lower() == '-imolecule-id')):
+            if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))):
+                raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by an integer\n'
+                                 '       (>=1) indicating which column in the \"Atoms\" section of a\n'
+                                 '       LAMMPS data file contains the molecule id number.\n'
+                                 '       (This argument is unnecessary if you use the -atomstyle argument.)\n')
+            del(argv[i:i+2])
+        # Which frame do we want?
+        elif (argv[i].lower() == '-t'):
+            if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))):
+                raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by an integer indicating\n'
+                                 '       the frame you want to extract from the dump file (trajectory).\n'
+                                 '       This integer should match the timestep corresponding to the frame\n'
+                                 '       whose coordinates you wish to extract.\n')
+            misc_settings.timestep_str = argv[i+1]
+            del(argv[i:i+2])
+            misc_settings.multi = False
+            misc_settings.last_frame = False
+
+        elif (argv[i].lower() == '-tstart'):
+            if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))):
+                raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by an integer indicating\n'
+                                 '       the first frame you want to extract from the dump file (trajectory).\n'
+                                 '       This integer should match the timestep corresponding to the frame\n'
+                                 '       (after which) you wish to extract coordinates.\n')
+            misc_settings.tstart = float(argv[i+1])
+            del(argv[i:i+2])
+            misc_settings.multi = True
+
+        elif (argv[i].lower() == '-tstop'):
+            if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))):
+                raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by an number indicating\n'
+                                 '       the first frame you want to extract from the dump file (trajectory).\n'
+                                 '       Frames after this timestep will be ignored.\n')
+            misc_settings.tstop = float(argv[i+1])
+            del(argv[i:i+2])
+            misc_settings.multi = True
+
+        elif (argv[i].lower() == '-center'):
+            misc_settings.center_frame = True
+            del(argv[i:i+1])
+
+        elif ((argv[i].lower() == '-raw') or (argv[i].lower() == '-rawout')):
+            misc_settings.output_format = 'raw'
+            del(argv[i:i+1])
+
+        elif (argv[i].lower() == '-rawin'):
+            misc_settings.input_format = 'raw'
+            misc_settings.multi = False
+            del(argv[i:i+1])
+
+        elif ((argv[i].lower() == '-xyz') or (argv[i].lower() == '-xyzout')):
+            misc_settings.output_format = 'xyz'
+            del(argv[i:i+1])
+
+        elif (argv[i].lower() == '-xyzin'):
+            misc_settings.input_format = 'xyz'
+            misc_settings.multi = False
+            del(argv[i:i+1])
+
+        elif (argv[i].lower() == '-multi'):
+            misc_settings.multi = True
+            del(argv[i:i+1])
+
+        elif (argv[i].lower() == '-last'):
+            misc_settings.last_frame = True
+            misc_settings.multi = False
+            del(argv[i:i+1])
+
+        elif (argv[i].lower() == '-interval'):
+            misc_settings.skip_interval = int(argv[i+1])
+            del(argv[i:i+2])
+
+        elif (argv[i].lower() == '-scale'):
+            misc_settings.scale = float(argv[i+1])
+            del(argv[i:i+2])
+
+        elif ((argv[i][0] == '-') and (__name__ == "__main__")):
+            raise InputError('Error(dump2data): Unrecogized command line argument \"'+argv[i]+'\"\n')
+        else:
+            i += 1
+
+    usage_examples = \
+"""    Typical usage:
+dump2data.py orig_file.data < dump.lammpstrj > new_file.data
+      (This extracts last frame, uses "full" atom_style.)
+    Additional options:
+dump2data.py -t t -atomstyle style orig.data < dump.lammpstrj > new.data
+"""
+
+    #if __name__ == "__main__":
+
+    if (len(argv) > 2):
+        # if there are more than 2 remaining arguments,
+        #   AND
+        # no other function will process the remaining argument list
+        # (ie. if __name__ == "__main__")
+        #   THEN
+        raise InputError('    ----\n'
+                         'ERROR(dump2data): You have too many arguments (or unrecognized arguments):\n'
+                         '       \"'+(' '.join(argv))+'\"\n'
+                         '    ----\n'
+                         +usage_examples)
+    elif (len(argv) < 2):
+        if misc_settings.output_format == 'data':
+            raise InputError('    ----\n'
+                             'ERROR(dump2data): Problem with argument list:\n'
+                             '       Expected a LAMMPS .data file as an argument.\n'
+                             '    ----\n'
+                             +usage_examples)
+    else:
+        in_data_file            = open(argv[1], 'r')
+        data_settings.file_name = argv[1];
+        data_settings.contents  = in_data_file.readlines()
+        in_data_file.close()
+
+    #end of if-then statement for "if __name__ == "__main__""
+
+    if len(data_settings.i_coords) == 0:
+        if warning_strings != None:
+            warning_strings.append('WARNING(dump2data): atom_style unknown. (Use -atomstyle style. Assuming \"full\")')
+        warn_atom_style_unspecified = True
+        # The default atom_style is "full"
+        data_settings.column_names = AtomStyle2ColNames('full')
+        ii_coords = ColNames2Coords(data_settings.column_names)
+        # This program assumes that there is only one coordinate triplet
+        # (x,y,z) for each atom.  Hence we assume that len(ii_coords)==1
+        assert(len(ii_coords) == 1)
+        data_settings.i_coords = ii_coords[0]
+        data_settings.ii_vects = ColNames2Vects(data_settings.column_names)
+        data_settings.i_atomid, data_settings.i_atomtype, data_settings.i_molid = ColNames2AidAtypeMolid(data_settings.column_names)
+
+        ### sys.stderr.write('########################################################\n'
+        ###                  '##            WARNING: atom_style unspecified         ##\n'
+        ###                  '##    --> \"Atoms\" column data has an unknown format.  ##\n'
+        ###                  '##              Assuming atom_style = \"full\"          ##\n'
+        ###                  '########################################################\n'
+        ###                  '## To specify the \"Atoms\" column format you can:      ##\n'
+        ###                  '##   1) Use the -atom_style \"STYLE\"  argument         ##\n'
+        ###                  '##      where \"STYLE\" is a string indicating a LAMMPS ##\n'
+        ###                  '##      atom_style, including hybrid styles.(Standard ##\n' 
+        ###                  '##      atom styles defined in 2011 are supported.)   ##\n'
+        ###                  '##   2) Use the -atom_style \"COL_LIST\"    argument    ##\n'
+        ###                  '##      where \"COL_LIST" is a quoted list of strings  ##\n'
+        ###                  '##      indicating the name of each column.           ##\n'
+        ###                  '##      Names \"x\",\"y\",\"z\" are interpreted as          ##\n'
+        ###                  '##      atomic coordinates. \"mux\",\"muy\",\"muz\"         ##\n'
+        ###                  '##      and \"quati\",\"quatj\",\"quatk\" are               ##\n'
+        ###                  '##      interpreted as direction vectors.             ##\n'
+        ###                  '##   3) Use the -icoord \"cx cy cz...\" argument        ##\n'
+        ###                  '##      where \"cx cy cz\" is a list of integers        ##\n'
+        ###                  '##      indicating the column numbers for the x,y,z   ##\n'
+        ###                  '##      coordinates of each atom.                     ##\n'
+        ###                  '##   4) Use the -ivect \"cmux cmuy cmuz...\" argument   ##\n'
+        ###                  '##      where \"cmux cmuy cmuz...\" is a list of        ##\n'
+        ###                  '##      integers indicating the column numbers for    ##\n'
+        ###                  '##      the vector that determines the direction of a ##\n'
+        ###                  '##      dipole or ellipsoid (ie. a rotateable vector).##\n'
+        ###                  '##      (More than one triplet can be specified. The  ##\n'
+        ###                  '##       number of entries must be divisible by 3.)   ##\n'
+        ###                  '##   5) Include a                                     ##\n'
+        ###                  '##      write(\"in_init.txt\"){atom_style ...}          ##\n'
+        ###                  '##      statement in your .ttree file.                ##\n'
+        ###                  '########################################################\n')
+
+
+
+
+def GetIntAtomID(pair):
+    return int(pair[0])
+
+
+
+def WriteFrameToData(out_file,
+                     descr_str,
+                     misc_settings,
+                     data_settings,
+                     natoms,
+                     coords,
+                     coords_ixiyiz,
+                     vects,
+                     velocities,
+                     atomtypes,
+                     molids,
+                     xlo_str, xhi_str, 
+                     ylo_str, yhi_str, 
+                     zlo_str, zhi_str,
+                     xy_str, xz_str, yz_str):
+
+    """
+    Open a data file.  Read the LAMMPS DATA file line by line.
+    When the line contains information which is also in the dump file,
+    replace that information with information from the dump file.
+    (Information from a dump file is stored in the arguments to this function.)
+    The resulting file also has LAMMPS DATA format.
+
+    """
+
+    section = ''
+    firstline = True
+    for line in data_settings.contents:
+        line = line.strip()
+        ic = line.find('#')
+        if ic != -1:
+            line = line[:ic]
+        if firstline: # Construct a new descriptive header line:
+            if descr_str != None:
+                line = descr_str
+            firstline = False
+
+        if (len(line) > 0):
+            # The initial section (section='') is assumed to be 
+            # the "LAMMPS Description" section.  This is where the
+            # box boundaries are specified.
+            if section == '':
+                tokens = line.split()
+                if ((len(tokens) >= 2) and
+                    ((tokens[-2] == 'xlo') and (tokens[-1] == 'xhi')) and
+                    ((xlo_str != None) and (xhi_str != None))):
+                    tokens[0] = xlo_str
+                    tokens[1] = xhi_str
+                    line = ' '.join(tokens)
+                elif ((len(tokens) >= 2) and
+                      ((tokens[-2] == 'ylo') and (tokens[-1] == 'yhi')) and
+                      ((ylo_str != None) and (yhi_str != None))):
+                    tokens[0] = ylo_str
+                    tokens[1] = yhi_str
+                    line = ' '.join(tokens)
+                elif ((len(tokens) >= 2) and
+                      ((tokens[-2] == 'zlo') and (tokens[-1] == 'zhi')) and
+                      ((zlo_str != None) and (zhi_str != None))):
+                    tokens[0] = zlo_str
+                    tokens[1] = zhi_str
+                    line = ' '.join(tokens)
+                elif ((len(tokens) >= 3) and
+                      ((tokens[-3] == 'xy') and
+                       (tokens[-2] == 'xz') and
+                       (tokens[-1] == 'yz')) and
+                      ((xy_str != None) and
+                       (xz_str != None) and
+                       (yz_str != None))):
+                    tokens[0] = xy_str
+                    tokens[1] = xz_str
+                    tokens[2] = yz_str
+                    line = ' '.join(tokens)
+            if (line in set(['Masses', 'Velocities', 'Atoms',
+                             'Bond Coeffs', 'Angle Coeffs',
+                             'Dihedral Coeffs', 'Improper Coeffs',
+                             'Bonds', 'Angles', 'Dihedrals', 'Impropers'])):
+                section = line
+            else:
+                if (section == 'Atoms'):
+                    tokens = line.split()
+                    atomid = tokens[0]
+
+                    # update the atomtype and molID
+                    # (which may change during the simulation)
+                    if atomtypes:
+                        tokens[data_settings.i_atomtype] = atomtypes[atomid]
+                    if molids and data_settings.i_molid:
+                        tokens[data_settings.i_molid] = molids[atomid]
+
+                    if atomid in coords:
+                        # Loop over all of the vector degrees of
+                        # freedom of the particle, excluding coords
+                        # (for example: mu_x, mu_y, mu_z,
+                        #            or quat_i, quat_j, quat_k)
+                        # In principle, depending on the atom_style,
+                        # there could be multiple vectors per atom.
+                        for I in range(0,len(data_settings.ii_vects)):
+                            vxvyvz = vects[atomid][I]
+                            i_vx = data_settings.ii_vects[I][0]
+                            i_vy = data_settings.ii_vects[I][1]
+                            i_vz = data_settings.ii_vects[I][2]
+                            if ((i_vx >= len(tokens)) or
+                                (i_vy >= len(tokens)) or
+                                (i_vz >= len(tokens))):
+                                raise InputError('Error(dump2data): Atom style incompatible with data file.\n'
+                                                 '       Specify the atom_style using -atomstyle style.\n')
+                            if ((vxvyvz == None) or
+                                (type(vxvyvz) is not tuple)):
+                                assert(data_settings.column_names[i_vx] not in dump_column_names)
+                                raise InputError('Error(dump2data): You have a vector coordinate in your DATA file named \"'+data_settings.column_names[i_vx]+'\"\n'
+                                                 '       However there are no columns with this name in your DUMP file\n'
+                                                 '       (or the column was not in the expected place).\n'
+                                                 '       Hence, the atom styles in the dump and data files do not match.')
+
+                            # Replace the vector components with numbers
+                            # from the dump file
+                            tokens[i_vx] = vxvyvz[0]
+                            tokens[i_vy] = vxvyvz[1]
+                            tokens[i_vz] = vxvyvz[2]
+
+                        # Now loop over the coordinates of each atom.
+                        #for I in range(0,len(data_settings.ii_coords)):
+                        #    xyz = coords[atomid][I]
+                        #            THIS LOOP IS SILLY.
+                        #            EACH ATOM ONLY HAS ONE SET OF X,Y,Z 
+                        #            COORDINATES. COMMENTING OUT THIS LOOP:
+                        #    i_x = data_settings.ii_coords[I][0]
+                        #    i_y = data_settings.ii_coords[I][1]
+                        #    i_z = data_settings.ii_coords[I][2]
+                        # USING THIS INSTEAD:
+
+                        xyz = coords[atomid]
+                        i_x = data_settings.i_coords[0]
+                        i_y = data_settings.i_coords[1]
+                        i_z = data_settings.i_coords[2]
+                        if ((i_x >= len(tokens)) or
+                            (i_y >= len(tokens)) or
+                            (i_z >= len(tokens))):
+                            raise InputError('Error(dump2data): Atom style incompatible with data file.\n'
+                                             '       Specify the atom_style using -atomstyle style.\n')
+                        # Replace the coordinates with coordinates from 
+                        # the dump file into tokens[i_x]...
+                        tokens[i_x] = str(xyz[0])
+                        tokens[i_y] = str(xyz[1])
+                        tokens[i_z] = str(xyz[2])
+
+                        # Are there there any integer coords 
+                        # (ix, iy, iz) in the dump file?
+                        if coords_ixiyiz[atomid]:
+                            assert(len(coords_ixiyiz[atomid]) == 3)
+                            # Integer coords stored in the DATA file too?
+                            if len(tokens)==(len(data_settings.column_names)+3):
+                                # Then replace the last 3 columns of the
+                                # line in the data file with: ix iy iz
+                                tokens[-3] = coords_ixiyiz[atomid][0]
+                                tokens[-2] = coords_ixiyiz[atomid][1]
+                                tokens[-1] = coords_ixiyiz[atomid][2]
+                            else:
+                                if (not misc_settings.center_frame):
+                                    # Append them to the end of the line:
+                                    tokens.append(coords_ixiyiz[atomid][0])
+                                    tokens.append(coords_ixiyiz[atomid][1])
+                                    tokens.append(coords_ixiyiz[atomid][2])
+
+                        # Now finally paste all the tokens together:
+                        line = ' '.join(tokens)
+
+
+                elif (section == 'Velocities'):
+                    tokens = line.split()
+                    atomid = tokens[0]
+                    if atomid in velocities:
+
+                        vxvyvz = velocities[atomid]
+                        if len(tokens) < 4:
+                            raise InputError('Error(dump2data): Not enough columns in the \"Velocities\" file.\n')
+                        # Replace the coordinates with coordinates from 
+                        # the dump file into tokens[i_x]...
+                        tokens[1] = str(vxvyvz[0])
+                        tokens[2] = str(vxvyvz[1])
+                        tokens[3] = str(vxvyvz[2])
+
+                        # Now finally paste all the tokens together:
+                        line = ' '.join(tokens)
+
+
+        out_file.write(line+'\n')
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+if __name__ == "__main__":
+
+    g_program_name = 'dump2data.py'
+    g_date_str     = '2014-12-19'
+    g_version_str  = 'v0.50'
+
+    #######  Main Code Below: #######
+    sys.stderr.write(g_program_name+' '+g_version_str+' '+g_date_str+' ')
+    #if sys.version < '3':
+    #    sys.stderr.write(' (python version < 3)\n')
+    #else:
+    sys.stderr.write('\n')
+
+    try:
+        data_settings = DataSettings()
+        misc_settings = MiscSettings()
+        warning_strings = []
+        ParseArgs(sys.argv, 
+                  misc_settings, 
+                  data_settings, 
+                  warning_strings)
+
+        # Open the lammps dump file (trajectory file)
+        # Skip to the line containing the correct frame/timestep.
+        # (this is the last frame by default).
+        # Read the "BOX BOUNDS" and the "ATOMS" sections.
+        # Store the x,y,z coordinates in the "coords" associative array
+        # (indexed by atom id, which could be non-numeric in general).
+
+        section = ''
+
+        #coords = defaultdict(list)
+        #coords_ixiyiz = defaultdict(list)
+        #vects = defaultdict(list)
+        #xlo_str = xhi_str = ylo_str = yhi_str = zlo_str = zhi_str = None
+        #xy_str = xz_str = yz_str = None
+        #natoms = -1
+        #timestep_str = ''
+
+        frame_coords = defaultdict(list)
+        frame_coords_ixiyiz = defaultdict(list)
+        frame_vects = defaultdict(list)
+        frame_velocities = defaultdict(list)
+        frame_atomtypes = defaultdict(list)
+        frame_molid = defaultdict(list)
+        frame_xlo_str = frame_xhi_str = None
+        frame_ylo_str = frame_yhi_str = None
+        frame_zlo_str = frame_zhi_str = None
+        frame_xy_str  = frame_xz_str  = frame_yz_str = None
+        frame_natoms = -1
+        frame_timestep_str = ''
+        i_atomid = i_atomtype = i_molid = -1
+        i_x  = i_y  = i_z  = i_xu  = i_yu  = i_zu  = -1
+        i_xs = i_ys = i_zs = i_xsu = i_ysu = i_zsu = -1
+
+        dump_column_names = []
+
+        #num_frames_in = -1
+        num_frames_out = 0
+        finished_reading_frame = False
+        read_last_frame = False
+
+        #in_coord_file = open('traj_nvt.lammpstrj','r')
+        #in_coord_file = open('deleteme.lammpstrj','r')
+        in_coord_file = sys.stdin
+
+        while True:
+
+            line = in_coord_file.readline()
+            if line == '': # if EOF
+                if len(frame_coords) > 0:
+                    finished_reading_frame = True
+                read_last_frame = True
+
+            line = line.strip()
+            if (line.find('ITEM:') == 0):
+                section = line
+                if (section.find('ITEM: ATOMS ') == 0):
+                    dump_column_names = line[12:].split()
+                    i_atomid, i_atomtype, i_molid = \
+                      ColNames2AidAtypeMolid(dump_column_names)
+                    #ii_coords = ColNames2Coords(dump_column_names)
+
+                    x_already_unwrapped = False
+                    y_already_unwrapped = False
+                    z_already_unwrapped = False
+
+                    if 'x' in dump_column_names:
+                        i_x = dump_column_names.index('x')
+                    elif 'xu' in dump_column_names:
+                        i_xu = dump_column_names.index('xu')
+                        x_already_unwrapped = True
+                    elif 'xs' in dump_column_names:
+                        i_xs = dump_column_names.index('xs')
+                    elif 'xsu' in dump_column_names:
+                        i_xsu = dump_column_names.index('xsu')
+                        x_already_unwrapped = True
+                    else:
+                        raise InputError('Error(dump2data): \"ATOMS\" section of dump file lacks a \"x\" column.\n'+
+                                         '       (excerpt below)\n' + line)
+
+                    if 'y' in dump_column_names:
+                        i_y = dump_column_names.index('y')
+                    elif 'yu' in dump_column_names:
+                        i_yu = dump_column_names.index('yu')
+                        y_already_unwrapped = True
+                    elif 'ys' in dump_column_names:
+                        i_ys = dump_column_names.index('ys')
+                    elif 'ysu' in dump_column_names:
+                        i_ysu = dump_column_names.index('ysu')
+                        y_already_unwrapped = True
+                    else:
+                        raise InputError('Error(dump2data): \"ATOMS\" section of dump file lacks a \"y\" column.\n'+
+                                         '       (excerpt below)\n' + line)
+
+                    if 'z' in dump_column_names:
+                        i_z = dump_column_names.index('z')
+                    elif 'zu' in dump_column_names:
+                        i_zu = dump_column_names.index('zu')
+                        z_already_unwrapped = True
+                    elif 'zs' in dump_column_names:
+                        i_zs = dump_column_names.index('zs')
+                    elif 'zsu' in dump_column_names:
+                        i_zsu = dump_column_names.index('zsu')
+                        z_already_unwrapped = True
+                    else:
+                        raise InputError('Error(dump2data): \"ATOMS\" section of dump file lacks a \"z\" column.\n'+
+                                         '       (excerpt below)\n' + line)
+
+
+
+
+
+                    ii_vects  = ColNames2Vects(dump_column_names)
+                    if (len(ii_vects) != len(data_settings.ii_vects)):
+                        raise InputError('Error(dump2data): atom styles in data and dump files differ.\n'
+                                         '      Some needed columns from the atom_styles are missing in the dump file.')
+
+                    i_ix = i_iy = i_iz = -1
+                    if 'ix' in dump_column_names:
+                        i_ix = dump_column_names.index('ix')
+                    if 'iy' in dump_column_names:
+                        i_iy = dump_column_names.index('iy')
+                    if 'iz' in dump_column_names:
+                        i_iz = dump_column_names.index('iz')
+
+
+                    i_vx = i_vy = i_vz = -1
+                    if 'vx' in dump_column_names:
+                        i_vx = dump_column_names.index('vx')
+                    if 'vy' in dump_column_names:
+                        i_vy = dump_column_names.index('vy')
+                    if 'vz' in dump_column_names:
+                        i_vz = dump_column_names.index('vz')
+
+                elif (section.find('ITEM: BOX BOUNDS') == 0):
+                    avec=[1.0, 0.0, 0.0]
+                    bvec=[0.0, 1.0, 0.0]
+                    cvec=[0.0, 0.0, 1.0]
+
+                elif (section.find('ITEM: TIMESTEP') == 0):
+                    if len(frame_coords) > 0:
+                        finished_reading_frame = True
+
+            elif ((len(line) > 0) and (line[0] != '#')):
+                if (section.find('ITEM: TIMESTEP') == 0):
+                    finished_reading_frame = False
+                    frame_timestep_str  = line
+                    frame_coords = defaultdict(list)
+                    frame_coords_ixiyiz = defaultdict(list)
+                    frame_vects  = defaultdict(list)
+                    frame_velocities = defaultdict(list)
+                    frame_atomtypes = defaultdict(list)
+                    frame_molids = defaultdict(list)
+                    frame_xlo_str = frame_xhi_str = None
+                    frame_ylo_str = frame_yhi_str = None
+                    frame_zlo_str = frame_zhi_str = None
+                    frame_xy_str  = frame_xz_str  = frame_yz_str = None
+
+                elif (section == 'ITEM: NUMBER OF ATOMS'):
+                    frame_natoms = int(line)
+
+                elif (section.find('ITEM: BOX BOUNDS') == 0):
+                    is_triclinic = (section.find('xy xz yz') == 0)
+
+                    tokens = line.split()
+                    if not frame_xlo_str:
+                        assert(not frame_xhi_str)
+                        frame_xlo_str = tokens[0]
+                        frame_xhi_str = tokens[1]
+                        avec[0] = float(frame_xhi_str) - float(frame_xlo_str)
+                        if (is_triclinic and (len(tokens) > 2)):
+                            frame_xy_str = tokens[2]
+                            bvec[0] = float(frame_xy_str)
+                            #See http://lammps.sandia.gov/doc/Section_howto.html#howto_12
+                        #sys.stderr.write('avec='+str(avec)+'\n')
+
+                    elif not frame_ylo_str:
+                        assert(not frame_yhi_str)
+                        frame_ylo_str = tokens[0]
+                        frame_yhi_str = tokens[1]
+                        bvec[1] = float(frame_yhi_str) - float(frame_ylo_str)
+                        if (is_triclinic and (len(tokens) > 2)):
+                            frame_xz_str = tokens[2]
+                            cvec[0] = float(frame_xz_str)
+                            #See http://lammps.sandia.gov/doc/Section_howto.html#howto_12
+                        #sys.stderr.write('bvec='+str(bvec)+'\n')
+
+                    elif not frame_zlo_str:
+                        assert(not frame_zhi_str)
+                        frame_zlo_str = tokens[0]
+                        frame_zhi_str = tokens[1]
+                        cvec = [0.0, 0.0, float(frame_zhi_str) - float(frame_zlo_str)]
+                        if (is_triclinic and (len(tokens) > 2)):
+                            frame_yz_str = tokens[2]
+                            cvec[1] = float(frame_yz_str)
+                            #See http://lammps.sandia.gov/doc/Section_howto.html#howto_12
+                        #sys.stderr.write('cvec='+str(cvec)+'\n')
+
+                elif (section.find('ITEM: ATOMS') == 0):
+                    tokens = line.split()
+                    atomid = tokens[i_atomid]
+                    atomtype = tokens[i_atomtype]
+                    frame_atomtypes[atomid] = atomtype
+                    if i_molid:
+                        molid = tokens[i_molid]
+                        frame_molids[atomid] = molid
+
+                    if ((i_x != -1) and (i_y != -1) and (i_z != -1)):
+                        x  = float(tokens[i_x]) #i_x determined above
+                        y  = float(tokens[i_y])
+                        z  = float(tokens[i_z])
+
+                    elif ((i_xu != -1) and (i_yu != -1) and (i_zu != -1)):
+                        x  = float(tokens[i_xu]) #i_x determined above
+                        y  = float(tokens[i_yu])
+                        z  = float(tokens[i_zu])
+
+                    elif ((i_xs != -1) and (i_ys != -1) and (i_zs != -1)):
+                        xs = float(tokens[i_xs]) #i_xs determined above
+                        ys = float(tokens[i_ys])
+                        zs = float(tokens[i_zs])
+
+                        x = float(xlo_str) + xs*avec[0] + ys*bvec[0] + zs*cvec[0]
+                        y = float(ylo_str) + xs*avec[1] + ys*bvec[1] + zs*cvec[1]
+                        z = float(zlo_str) + xs*avec[2] + ys*bvec[2] + zs*cvec[2]
+
+                    # avec, bvec, cvec described here:
+                    #http://lammps.sandia.gov/doc/Section_howto.html#howto_12
+
+                    elif ((i_xsu != -1) and (i_ysu != -1) and (i_zsu != -1)):
+                        xsu = float(tokens[i_xsu]) #i_xs determined above
+                        ysu = float(tokens[i_ysu])
+                        zsu = float(tokens[i_zsu])
+
+                        x = float(xlo_str) + xsu*avec[0] + ysu*bvec[0] + zsu*cvec[0]
+                        y = float(ylo_str) + xsu*avec[1] + ysu*bvec[1] + zsu*cvec[1]
+                        z = float(zlo_str) + xsu*avec[2] + ysu*bvec[2] + zsu*cvec[2]
+
+                    # Now deal with ix, iy, iz
+                    if (i_ix != -1) and (not x_already_unwrapped):
+                        ix = int(tokens[i_ix])
+                        if (misc_settings.center_frame or
+                            (misc_settings.output_format != 'data')):
+                            #sys.stderr.write('atomid='+str(atomid)+', ix = '+str(ix)+', avec='+str(avec)+'\n')
+                            x += ix*avec[0]
+                            y += ix*avec[1]
+                            z += ix*avec[2]
+                        else:
+                            if atomid not in frame_coords_ixiyiz:
+                                frame_coords_ixiyiz[atomid] = ["0", "0", "0"]
+                            frame_coords_ixiyiz[atomid][0] = str(ix)
+
+                    if (i_iy != -1) and (not y_already_unwrapped):
+                        iy = int(tokens[i_iy])
+                        if (misc_settings.center_frame or
+                            (misc_settings.output_format != 'data')):
+                            #sys.stderr.write('atomid='+str(atomid)+', iy = '+str(iy)+', bvec='+str(bvec)+'\n')
+                            x += iy*bvec[0]
+                            y += iy*bvec[1]
+                            z += iy*bvec[2]
+                        else:
+                            if atomid not in frame_coords_ixiyiz:
+                                frame_coords_ixiyiz[atomid] = ["0", "0", "0"]
+                            frame_coords_ixiyiz[atomid][1] = str(iy)
+
+                    if (i_iz != -1) and (not z_already_unwrapped):
+                        iz = int(tokens[i_iz])
+                        if (misc_settings.center_frame or
+                            (misc_settings.output_format != 'data')):
+                            #sys.stderr.write('atomid='+str(atomid)+', iz = '+str(iz)+', cvec='+str(cvec)+'\n')
+                            x += iz*cvec[0]
+                            y += iz*cvec[1]
+                            z += iz*cvec[2]
+                        else:
+                            if atomid not in frame_coords_ixiyiz:
+                                frame_coords_ixiyiz[atomid] = ["0", "0", "0"]
+                            frame_coords_ixiyiz[atomid][2] = str(iz)
+
+                    #frame_coords[atomid] = [str(x), str(y), str(z)]
+                    frame_coords[atomid] = [x, y, z]
+
+                    vx = 0.0
+                    vy = 0.0
+                    vz = 0.0
+                    if i_vx != -1:
+                        vx = float(tokens[i_vx])
+                    if i_vy != -1:
+                        vy = float(tokens[i_vy])
+                    if i_vz != -1:
+                        vz = float(tokens[i_vz])
+
+                    frame_velocities[atomid] = [vx, vy, vz]
+
+                    # Ugly detail:
+                    # There can be multiple "vects" associated with each atom
+                    # (for example, dipole moments, ellipsoid directions, etc..)
+
+                    if atomid not in frame_vects:
+                        frame_vects[atomid] = [None for I in range(0,len(ii_vects))]
+
+                    for I in range(0, len(ii_vects)):
+                        i_vx   = ii_vects[I][0]
+                        i_vy   = ii_vects[I][1]
+                        i_vz   = ii_vects[I][2]
+                        vx_str = tokens[i_vx]
+                        vy_str = tokens[i_vy]
+                        vz_str = tokens[i_vz]
+
+                        # Now the annoying part:
+                        # Which vect is it (mux,muy,muz) or (quati,quatj,quatk)?
+                        # The columns could be listed in a different order
+                        # in the data file and in the dump file.
+                        # Figure out which vector it is in the data file (stored
+                        # in the integer "I_data") so that column names match.
+                        name_vx = dump_column_names[i_vx]
+                        name_vy = dump_column_names[i_vy]
+                        name_vz = dump_column_names[i_vz]
+                        i_vx_data = 0
+                        I_data = -1
+                        # This code is ugly and inneficient.
+                        # I never want to touch this code again. (Hope it works)
+                        while i_vx_data < len(data_settings.column_names):
+                            if name_vx == data_settings.column_names[i_vx_data]:
+                                I_data = 0
+                                while I_data < len(data_settings.ii_vects):
+                                    if ii_vects[I] == data_settings.ii_vects[I_data]:
+                                        break
+                                    I_data += 1
+
+                            if (0<I_data) and (I_data < len(data_settings.ii_vects)):
+                                break
+
+                            i_vx_data += 1
+
+                        if (0 <= I_data) and (I_data < len(data_settings.ii_vects)):
+                            frame_vects[atomid][I_data] = (vx_str,vy_str,vz_str)
+                        else:
+                            raise InputError('Error(dump2data): You have a vector coordinate in your dump file named \"'+name_vx+'\"\n'
+                                             '       However there are no columns with this name in your data file\n'
+                                             '       (or the column was not in the expected place).\n'
+                                             '       Hence, the atom styles in the dump and data files do not match.')
+                                             
+
+            if finished_reading_frame:
+
+                if misc_settings.scale != None:
+                    for atomid in frame_coords:
+                        for d in range(0,3):
+                            crd = float(frame_coords[atomid][d])
+                            frame_coords[atomid][d] = str(crd*misc_settings.scale)
+
+                if len(frame_coords) != frame_natoms:
+                    err_msg = 'Number of lines in \"ITEM: ATOMS\" section disagrees with\n' \
+                        + '           \"ITEM: NUMBER OF ATOMS\" declared earlier in this file.\n'
+                    raise InputError(err_msg)
+
+                if misc_settings.center_frame:
+                    cm = [0.0, 0.0, 0.0]
+                    for atomid in frame_coords:
+                        for d in range(0,3):
+                            cm[d] += float(frame_coords[atomid][d])
+                    for d in range(0,3):
+                        cm[d] /= float(len(frame_coords))
+                    for atomid in frame_coords:
+                        for d in range(0,3):
+                            frame_coords[atomid][d] = "%.7g" % (float(frame_coords[atomid][d]) - cm[d])
+                        frame_coords_ixiyiz[atomid] = ["0","0","0"]
+
+                    if misc_settings.output_format != 'data':
+                        frame_coords_ixiyiz[atomid] = ["0","0","0"]
+
+
+
+                #if (num_frames_in == -1):
+                #    if (misc_settings.timestep_str != ''):
+                #        if (float(frame_timestep_str) >= 
+                #            float(misc_settings.timestep_str)):
+                #            num_frames_in = 1
+                #        if not misc_settings.multi:
+                #            read_last_frame = True
+                #    else:
+                #        num_frames_in = 1
+
+
+
+                # Should we write out the coordinates in this frame?
+                write_this_frame = False
+
+                if misc_settings.multi:
+
+                    write_this_frame = True
+                    if (misc_settings.tstart and
+                        (int(frame_timestep_str) < misc_settings.tstart)):
+                        write_this_frame = False
+                    if (misc_settings.tstop and
+                        (int(frame_timestep_str) > misc_settings.tstop)):
+                        write_this_frame = False
+                        read_last_frame = True
+
+                    if misc_settings.tstart:
+                        tstart = misc_settings.tstart
+                    else:
+                        tstart = 0
+
+                    if ((int(frame_timestep_str) - tstart)
+                        % 
+                        misc_settings.skip_interval) != 0:
+                        write_this_frame = False
+
+                else:
+                    if misc_settings.last_frame:
+                        if read_last_frame:
+                            write_this_frame = True
+                    else:
+                        assert(misc_settings.timestep_str)
+                        if (int(frame_timestep_str) >= 
+                            int(misc_settings.timestep_str)):
+                            write_this_frame = True
+                            read_last_frame  = True
+
+
+                if write_this_frame:
+
+                    num_frames_out += 1
+
+                    sys.stderr.write('  (writing frame '+str(num_frames_out)+
+                                     ' at timestep '+frame_timestep_str+')\n')
+
+
+                    # Print the frame
+                    # First check which format to output the data:
+                    if misc_settings.output_format == 'raw':
+                        # Print out the coordinates in simple 3-column text format
+                        for atomid, xyz in iter(sorted(frame_coords.items(), key=GetIntAtomID)):
+                            if misc_settings.scale == None:
+                                sys.stdout.write(str(xyz[0])+' '+str(xyz[1])+' '+str(xyz[2])+'\n')
+                            else:
+                                # Only convert to float and back if misc_settings.scale != None
+                                sys.stdout.write(str(misc_settings.scale*float(xyz[0]))+' '+
+                                                 str(misc_settings.scale*float(xyz[1]))+' '+
+                                                 str(misc_settings.scale*float(xyz[2]))+'\n')
+                        sys.stdout.write('\n')
+
+                    elif misc_settings.output_format == 'xyz':
+                            # Print out the coordinates in simple 3-column text format
+                        sys.stdout.write(str(len(frame_coords))+'\n')
+                        descr_str = 'LAMMPS data from timestep '+frame_timestep_str
+                        sys.stdout.write(descr_str+'\n')
+                        for atomid, xyz in iter(sorted(frame_coords.items(), key=GetIntAtomID)):
+                            if misc_settings.scale == None:
+                                sys.stdout.write(str(atomid)+' '+
+                                                 str(xyz[0])+' '+
+                                                 str(xyz[1])+' '+
+                                                 str(xyz[2])+'\n')
+                            else:
+                                # Only convert to float and back if misc_settings.scale != None
+                                sys.stdout.write(str(atomid)+' '+
+                                                 str(misc_settings.scale*float(xyz[0]))+' '+
+                                                 str(misc_settings.scale*float(xyz[1]))+' '+
+                                                 str(misc_settings.scale*float(xyz[2]))+'\n')
+
+                    else:
+                        # Parse the DATA file specified by the user
+                        # and replace appropriate lines or fields with
+                        # the corresponding text from the DUMP file.
+                        descr_str = 'LAMMPS data from timestep '+frame_timestep_str
+                        if misc_settings.multi and (misc_settings.output_format == 'data'):
+                            out_file_name = data_settings.file_name + '.'\
+                                + str(num_frames_out)
+                            sys.stderr.write('  (creating file \"'+out_file_name+'\")\n')
+                            out_file = open(out_file_name, 'w')
+                        else:
+                            out_file = sys.stdout
+
+                        WriteFrameToData(out_file,
+                                         descr_str,
+                                         misc_settings,
+                                         data_settings,
+                                         frame_natoms,
+                                         frame_coords,
+                                         frame_coords_ixiyiz,
+                                         frame_vects,
+                                         frame_velocities,
+                                         frame_atomtypes,
+                                         frame_molids,
+                                         frame_xlo_str, frame_xhi_str, 
+                                         frame_ylo_str, frame_yhi_str, 
+                                         frame_zlo_str, frame_zhi_str,
+                                         frame_xy_str, frame_xz_str, frame_yz_str)
+
+                        #if misc_settings.multi:
+                        #    out_file.close()
+
+
+                #if num_frames_in >= 0:
+                #    num_frames_in += 1
+
+
+                if read_last_frame:
+                    exit(0)
+
+
+        for warning_str in warning_strings:
+            sys.stderr.write(warning_str+'\n')
+
+
+
+    except (ValueError, InputError) as err:
+        sys.stderr.write('\n'+str(err)+'\n')
+        sys.exit(-1)
+
diff --git a/tools/moltemplate/src/extract_lammps_data.py b/tools/moltemplate/src/extract_lammps_data.py
new file mode 100755
index 0000000000..4fe3ec743d
--- /dev/null
+++ b/tools/moltemplate/src/extract_lammps_data.py
@@ -0,0 +1,119 @@
+#!/usr/bin/env python
+
+lammps_data_sections = set(['Atoms',
+                            'Masses',
+                            'Bonds',
+                            'Bond Coeffs',
+                            'Angles',
+                            'Angle Coeffs',
+                            'Dihedrals',
+                            'Dihedral Coeffs',
+                            'Impropers',
+                            'Improper Coeffs',
+                            'BondBond Coeffs',          # class2 angles
+                            'BondAngle Coeffs',         # class2 angles
+                            'MiddleBondTorsion Coeffs', # class2 dihedrals
+                            'EndBondTorsion Coeffs',    # class2 dihedrals
+                            'AngleTorsion Coeffs',      # class2 dihedrals
+                            'AngleAngleTorsion Coeffs', # class2 dihedrals
+                            'BondBond13 Coeffs',        # class2 dihedrals
+                            'AngleAngle Coeffs',        # class2 impropers
+                            'Angles By Type',   # new. not standard LAMMPS
+                            'Dihedrals By Type',# new. not standard LAMMPS
+                            'Angles By Type'])   # new. not standard LAMMPS
+
+
+def DeleteComments(string, 
+                   escape='\\', 
+                   comment_char='#'):
+    escaped_state = False
+    for i in range(0,len(string)):
+        if string[i] in escape:
+            if escaped_state:
+                escaped_state = False
+            else:
+                escaped_state = True
+        elif string[i] == comment_char:
+            if not escaped_state:
+                return string[0:i]
+    return string
+
+
+
+def ExtractDataSection(f,
+                       section_name, 
+                       comment_char = '#',
+                       include_section_name = False,
+                       return_line_nums = False):
+
+    inside_section = False
+    if section_name in ('header','Header'): #"Header" section includes beginning
+        inside_section = True
+
+    nonblank_encountered = False
+    nonheader_encountered = False
+
+    i = 0
+    for line_orig in f:
+        return_this_line = False
+        line = DeleteComments(line_orig).strip()
+        if line in lammps_data_sections:
+            nonheader_encountered = True
+        if section_name in ('header', 'Header'):
+            # The "header" section includes all lines at the beginning of the
+            # before any other section is encountered.
+            if nonheader_encountered:
+                return_this_line = False
+            else:
+                return_this_line = True
+        elif line == section_name:
+            inside_section = True
+            nonblank_encountered = False
+            if include_section_name:
+                return_this_line = True
+        # A block of blank lines (which dont immediately follow
+        # the section_name) signal the end of a section:
+        elif len(line) == 0:
+            if inside_section and include_section_name:
+                return_this_line = True
+            if nonblank_encountered:
+                inside_section = False
+        elif line[0] != comment_char:
+            if inside_section:
+                nonblank_encountered = True
+                return_this_line = True
+
+        if return_this_line:
+            if return_line_nums:
+                yield i
+            else:
+                yield line_orig
+            
+        i += 1
+
+
+
+if __name__ == "__main__":
+
+    import sys
+    lines = sys.stdin.readlines()
+    exclude_sections = False
+    if sys.argv[1] == '-n':
+        exclude_sections = True
+        del sys.argv[1]
+
+    if not exclude_sections:
+        for section_name in sys.argv[1:]:
+            for line in ExtractDataSection(lines, section_name):
+                sys.stdout.write(line)
+    else:
+        line_nums_exclude = set([])
+        for section_name in sys.argv[1:]:
+            for line_num in ExtractDataSection(lines, 
+                                               section_name, 
+                                               include_section_name=True,
+                                               return_line_nums=True):
+                line_nums_exclude.add(line_num)
+        for i in range(0, len(lines)):
+            if i not in line_nums_exclude:
+                sys.stdout.write(lines[i])
diff --git a/tools/moltemplate/src/ltemplify.py b/tools/moltemplate/src/ltemplify.py
new file mode 100755
index 0000000000..d765573c35
--- /dev/null
+++ b/tools/moltemplate/src/ltemplify.py
@@ -0,0 +1,2904 @@
+#!/usr/bin/env python
+# -*- coding: utf-8 -*-
+
+# Author: Andrew Jewett (jewett.aij at g mail)
+#         http://www.chem.ucsb.edu/~sheagroup
+# License: 3-clause BSD License  (See LICENSE.TXT)
+# Copyright (c) 2012, Regents of the University of California
+# All rights reserved.
+
+"""
+ltemplify.py
+
+The "ltemplify.py" script can be used to convert existing LAMMPS
+input script and data files into a single .lt file 
+(which includes both topology and force-field information 
+ for a single molecule in your system).
+
+Example:
+
+   ltemplify.py -name Mol file.in file.data > mol.lt
+
+This creates a template for a new type of molecule (named "Mol"),
+consisting of all the atoms in the lammps files you included,
+and saves this data in a single ttree file ("mol.lt").
+This file can be used with moltemplate (ttree) to
+define large systems containing this molecule.
+
+"""
+
+import sys
+from ttree_lex import *
+from lttree_styles import *
+
+
+
+def Intify(s):
+    if s.isdigit():
+        return int(s)
+    elif s[0:2] == 'id':
+        return int(s[2:])
+    elif s[0:4] == 'type':
+        return int(s[4:])
+    else:
+        return s
+
+
+def StringToInterval(sel_str, slice_delim='*'):
+    # Split a string into 1-3 tokens using the slice_delim and convert to int.
+    # What a mess. I should rewrite this function
+
+    i_slice = sel_str.find(slice_delim)
+
+    if i_slice == -1:
+        a = sel_str
+        b = sel_str
+        c = ''
+    else:
+        a  = sel_str[:i_slice]
+        bc = sel_str[i_slice+len(slice_delim):]
+        b = ''
+        c = ''
+        i_slice = bc.find(slice_delim)
+        if i_slice == -1:
+            b = bc
+            c = ''
+        else:
+            b = bc[:i_slice]
+            c = bc[i_slice+len(slice_delim):]
+
+    if a == '':
+        a = None
+    elif a.isdigit():
+        a = int(a)
+    else:
+        raise InputError('Error: invalid selection string \"'+
+                         sel_str+'\"\n')
+
+    if b == '':
+        b = None
+    elif b.isdigit():
+        b = int(b)
+    else:
+        raise InputError('Error: invalid selection string \"'+
+                         sel_str+'\"\n')
+
+    if c == '':
+        c = None
+    elif c.isdigit():
+        c = int(c)
+    else:
+        raise InputError('Error: invalid selection string \"'+
+                         sel_str+'\"\n')
+
+    if c == None:
+        return (a,b)
+    else:
+        return (a,b,c)
+
+
+
+# Selections are simply lists of 2-tuples (pairs) 
+
+def LammpsSelectToIntervals(sel_str, slice_delim='*', or_delim=', '):
+
+    """
+    This function converts a string such as "1*4 6 9*12 50*70*10" into 
+    a list of tuples, for example: [(1,4), (6,6), (9,12), (50,50), (60,60), (70,70)]
+    In general, the of intervals has the form:
+       [(a1,b1), (a2,b2), (a3,b3), ... ]
+    
+    An atom is considered to belong to this selection 
+    if it happens to lie within the closed interval [a,b] 
+    for any pair of a,b values in the list of intervals. 
+    If for a given pair a,b, either a or b is "None", then that a or b 
+    value is not used to disqualify membership in the interval. 
+    (Similar to -infinity or +infinity.  In other words if a is set to None, 
+     then to belong to the interval it is enough to be less than b.)
+
+    """
+    selection_list = []
+    #tokens = sel_str.split(or_delim) <-- Not what we want when len(or_delim)>1
+    tokens = LineLex.TextBlock2Lines(sel_str, or_delim, keep_delim=False)
+    for token in tokens:
+        token = token.strip()
+        interval = StringToInterval(token, slice_delim)
+
+        if len(interval)==2:
+            # Normally, "interval" should be a tuple containing 2 entries
+            selection_list.append(interval)
+        else:
+            assert(len(interval)==3)
+            # Handle 1000:2000:10 notation
+            # (corresponding to 1000, 1010, 1020, 1030, ..., 1990, 2000)
+            a=interval[0]
+            b=interval[1]
+            incr=interval[2]
+            i=a
+            while i<=b:
+                selection_list.append((i,i))
+                i += incr
+
+    return selection_list
+
+
+def IntervalListToMinMax(interval_list):
+    min_a = None
+    max_b = None
+    for (a,b) in interval_list:
+        if ((not (type(a) is int)) or (not (type(b) is int))):
+            return None,None #only integer min/max makes sense. otherwise skip
+
+        if (min_a == None) or (a < min_a):
+            min_a = a
+        if (max_b == None) or (b > max_b):
+            max_b = b
+    return min_a, max_b
+
+
+def MergeIntervals(interval_list):
+    """
+    A crude simple function that merges consecutive intervals in the list
+    whenever they overlap.  (This function does not bother to compare 
+    non-consecutive entries in the interval_list.)
+
+    """
+    i = 1
+    while i < len(interval_list):
+        if ((interval_list[i-1][1] == None) or
+            (interval_list[i-1][1]+1 >= interval_list[i][0])):
+            interval_list[i-1] = (interval_list[i-1][0], interval_list[i][1])
+            del interval_list[i]
+        else:
+            i += 1
+
+
+def BelongsToSel(i, sel):
+    if (i == None) or (sel == None) or (len(sel) == 0):
+        # If the user has not specified a selection for this category,
+        # then by default all objects are accepted
+        return True
+
+    elif (type(i) is str):
+        if i.isdigit():
+            i = int(i)
+        else:
+            return True
+
+    belongs = False
+    for interval in sel:
+        assert(len(interval) == 2)
+        if interval[0]:
+            if i >= interval[0]:
+                if (interval[1] == None) or (i <= interval[1]):
+                    belongs = True
+                    break
+        elif interval[1]:
+            if i <= interval[1]:
+                belongs = True
+                break
+        else:
+            # In that case, the user entered something like "*"
+            # which covers all possible numbers
+            belongs = True
+            break
+
+    return belongs
+
+
+
+try:
+
+    g_program_name = __file__.split('/')[-1]  # = 'ltemplify.py'
+    g_version_str  = '0.45'
+    g_date_str     = '2014-12-17'
+    sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+'\n')
+
+    non_empty_output = False
+    no_warnings = True
+    indent = 2
+    cindent = 0
+    atomid_selection = []
+    atomtype_selection = []
+    molid_selection = []
+    mol_name = ''
+
+    min_sel_atomid = None
+    min_sel_atomtype = None
+    min_sel_bondid = None
+    min_sel_bondtype = None
+    min_sel_angleid = None
+    min_sel_angletype = None
+    min_sel_dihedralid = None
+    min_sel_dihedraltype = None
+    min_sel_improperid = None
+    min_sel_impropertype = None
+
+    max_sel_atomid = None
+    max_sel_atomtype = None
+    max_sel_bondid = None
+    max_sel_bondtype = None
+    max_sel_angleid = None
+    max_sel_angletype = None
+    max_sel_dihedralid = None
+    max_sel_dihedraltype = None
+    max_sel_improperid = None
+    max_sel_impropertype = None
+
+    needed_atomids = set([])
+    needed_atomtypes = set([])
+    needed_molids = set([])
+    needed_bondids = set([])
+    needed_bondtypes = set([])
+    needed_angleids = set([])
+    needed_angletypes = set([])
+    needed_dihedralids = set([])
+    needed_dihedraltypes = set([])
+    needed_improperids = set([])
+    needed_impropertypes = set([])
+
+    min_needed_atomtype = None
+    max_needed_atomtype = None
+    min_needed_bondtype = None
+    max_needed_bondtype = None
+    min_needed_angletype = None
+    max_needed_angletype = None
+    min_needed_dihedraltype = None
+    max_needed_dihedraltype = None
+    min_needed_impropertype = None
+    max_needed_impropertype = None
+
+    min_needed_atomid = None
+    max_needed_atomid = None
+    min_needed_molid = None
+    max_needed_molid = None
+    min_needed_bondid = None
+    max_needed_bondid = None
+    min_needed_angleid = None
+    max_needed_angleid = None
+    min_needed_dihedralid = None
+    max_needed_dihedralid = None
+    min_needed_improperid = None
+    max_needed_improperid = None
+
+
+    # To process the selections, we need to know the atom style:
+    atom_style_undefined = True
+
+    i_atomid   = None
+    i_atomtype = None
+    i_molid    = None
+
+    l_in_init     = []
+    l_in_settings = []
+    l_in_masses = []
+    l_in_pair_coeffs = []
+    l_in_bond_coeffs = []
+    l_in_angle_coeffs = []
+    l_in_dihedral_coeffs = []
+    l_in_improper_coeffs = []
+    l_in_group = []
+    l_in_fix_shake = []
+    l_in_fix_rigid = []
+    l_in_fix_poems = []
+    l_in_fix_qeq = []
+    l_in_fix_qmmm = []
+    l_data_masses = []
+    l_data_bond_coeffs = []
+    l_data_angle_coeffs = []
+    l_data_dihedral_coeffs = []
+    l_data_improper_coeffs = []
+    l_data_pair_coeffs = []
+    l_data_atoms = []
+    l_data_velocities = []
+    l_data_bonds = []
+    l_data_angles = []
+    l_data_dihedrals = []
+    l_data_impropers = []
+
+    # class2 force fields
+    l_data_bondbond_coeffs = []
+    l_data_bondangle_coeffs = []
+    l_data_middlebondtorsion_coeffs = []
+    l_data_endbondtorsion_coeffs = []
+    l_data_angletorsion_coeffs = []
+    l_data_angleangletorsion_coeffs = []
+    l_data_bondbond13_coeffs = []
+    l_data_angleangle_coeffs = []
+
+    # non-point-like particles:
+    l_data_ellipsoids = []
+    l_data_lines = []
+    l_data_triangles = []
+
+    # automatic generation of bonded interactions by type:
+    l_data_angles_by_type = []
+    l_data_dihedrals_by_type = []
+    l_data_impropers_by_type = []
+
+    atoms_already_read = False
+    some_pair_coeffs_read = False
+    complained_atom_style_mismatch = False
+    infer_types_from_comments = False
+
+
+    argv = sys.argv
+
+    i = 1
+
+    while i < len(argv):
+
+        #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n')
+
+        if argv[i] == '-columns':
+            if i+1 >= len(argv):
+                raise InputError('Error: the \"'+argv[i]+'\" argument should be followed by a quoted\n'
+                                 '       string which contains a space-delimited list of the names of\n'
+                                 '       of columns in the \"Atoms\" section of the LAMMPS data file.\n'
+                                 '       If the list contains the symbols:\n'
+                                 '    \"atom-ID\" or \"atomid\", they are interpreted\n'
+                                 '       as unique atom ID numbers, and columns named\n'
+                                 '    \"atom-type\" or \"atomtype\" are interpreted\n'
+                                 '       as atom types.  Finally, columns named\n'
+                                 '    \"molecule-ID\", \"molecule\", or \"mol-ID\", or \"mol\"\n'
+                                 '       are interpreted as unique molecule id numbers.\n'
+                                 'Example:\n'
+                                 '    '+argv[i]+' \'atom-ID atom-type q polarizability molecule-ID x y z\'\n'
+                                 '       defines a custom atom_style containing the properties\n'
+                                 '            atom-ID atom-type q polarizability molecule-ID x y z\n'
+                                 '    Make sure you enclose the entire list in quotes.\n');
+            column_names = argv[i+1].strip('\"\'').strip().split()
+            del argv[i:i+2]
+
+        elif (argv[i] == '-ignore-comments'):
+            infer_types_from_comments = False
+            del argv[i:i+1]
+
+        elif (argv[i] == '-infer-comments'):
+            infer_types_from_comments = True
+            del argv[i:i+1]
+
+        elif ((argv[i] == '-name') or
+              (argv[i] == '-molname') or
+              (argv[i] == '-molecule-name') or
+              (argv[i] == '-molecule_name')):
+            if i+1 >= len(argv):
+                raise InputError('Error: '+argv[i]+' flag should be followed by a a molecule type name.\n')
+            cindent = 2
+            indent += cindent
+            mol_name = argv[i+1]
+            del argv[i:i+2]
+
+        elif ((argv[i].lower() == '-atomstyle') or 
+              (argv[i].lower() == '-atom_style') or 
+              (argv[i].lower() == '-atom-style')):
+            if i+1 >= len(argv):
+                raise InputError('Error: '+argv[i]+' flag should be followed by a an atom_style name.\n'
+                                 '       (or single quoted string which includes a space-separated\n'
+                                 '       list of column names).\n')
+            atom_style_undefined = False
+            column_names = AtomStyle2ColNames(argv[i+1])
+            if (argv[i+1].strip().split()[0] in g_style_map):
+                l_in_init.append((' '*indent) + 'atom_style ' + argv[i+1] + '\n')
+            sys.stderr.write('\n    \"Atoms\" column format:\n')
+            sys.stderr.write('    '+(' '.join(column_names))+'\n')
+            i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names)
+            if i_molid:
+                sys.stderr.write('      (i_atomid='+str(i_atomid+1)+', i_atomtype='+str(i_atomtype+1)+', i_molid='+str(i_molid+1)+')\n\n')
+            else:
+                sys.stderr.write('      (i_atomid='+str(i_atomid+1)+', i_atomtype='+str(i_atomtype+1)+')\n')
+            del argv[i:i+2]
+
+        elif ((argv[i].lower() == '-id') or 
+              #(argv[i].lower() == '-a') or 
+              #(argv[i].lower() == '-atoms') or 
+              (argv[i].lower() == '-atomid') or 
+              #(argv[i].lower() == '-atomids') or 
+              (argv[i].lower() == '-atom-id')
+              #(argv[i].lower() == '-atom-ids') or 
+              #(argv[i].lower() == '-$atom') or
+              #(argv[i].lower() == '-$atoms')
+              ):
+            if i+1 >= len(argv):
+                raise InputError('Error: '+argv[i]+' flag should be followed by a list of integers\n'
+                                 '       (or strings).  These identify the group of atoms you want to\n'
+                                 '       to include in the template you are creating.\n')
+            atomid_selection += LammpsSelectToIntervals(argv[i+1])
+            min_sel_atomid, max_sel_atomid = IntervalListToMinMax(atomid_selection)
+            del argv[i:i+2]
+        elif ((argv[i].lower() == '-type') or 
+              #(argv[i].lower() == '-t') or 
+              (argv[i].lower() == '-atomtype') or 
+              (argv[i].lower() == '-atom-type')
+              #(argv[i].lower() == '-atomtypes') or 
+              #(argv[i].lower() == '-atom-types') or 
+              #(argv[i].lower() == '-@atom') or 
+              #(argv[i].lower() == '-@atoms') or 
+              #(argv[i].lower() == '-@atomtype') or
+              #(argv[i].lower() == '-@atomtypes')
+              ):
+            if i+1 >= len(argv):
+                raise InputError('Error: '+argv[i]+' flag should be followed by a list of integers.\n'
+                                 '       (or strings).  These identify the group of atom types you want to\n'
+                                 '       to include in the template you are creating.\n')
+            atomtype_selection += LammpsSelectToIntervals(argv[i+1])
+            min_sel_atomtype, max_sel_atomtype = IntervalListToMinMax(atomtype_selection)
+            del argv[i:i+2]
+        elif ((argv[i].lower() == '-mol') or 
+              #(argv[i].lower() == '-m') or 
+              (argv[i].lower() == '-molid') or 
+              #(argv[i].lower() == '-molids') or 
+              (argv[i].lower() == '-mol-id') or 
+              #(argv[i].lower() == '-mol-ids') or 
+              #(argv[i].lower() == '-molecule') or 
+              (argv[i].lower() == '-moleculeid') or 
+              (argv[i].lower() == '-molecule-id')
+              #(argv[i].lower() == '-molecules') or 
+              #(argv[i].lower() == '-molecule-ids') or 
+              #(argv[i].lower() == '-$mol') or
+              #(argv[i].lower() == '-$molecule')
+              ):
+            if i+1 >= len(argv):
+                sys.stderr.write('Error: '+argv[i]+' flag should be followed by a list of integers.\n'
+                                 '       (or strings).  These identify the group of molecules you want to\n'
+                                 '       include in the template you are creating.\n')
+            molid_selection += LammpsSelectToIntervals(argv[i+1])
+            del argv[i:i+2]
+        else:
+            i += 1
+
+
+    # atom type names
+    atomtypes_name2int = {}
+    atomtypes_int2name = {}
+    #atomids_name2int = {}  not needed
+    atomids_int2name = {}
+    atomids_by_type = {}
+
+
+    if atom_style_undefined:
+        # The default atom_style is "full"
+        column_names = AtomStyle2ColNames('full')
+        i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names)
+
+    #---------------------------------------------------------
+    #-- The remaining arguments are files that the user wants
+    #-- us to read and convert.  It is typical to have 
+    #-- multiple input files, because LAMMPS users often
+    #-- store their force field parameters in either the LAMMPS
+    #-- data files and input script files, or both.
+    #-- We want to search all of the LAMMPS input files in
+    #-- order to make sure we extracted all the force field
+    #-- parameters (coeff commands).
+    #---------------------------------------------------------
+
+    for i_arg in range(1,len(argv)):
+        fname = argv[i_arg]
+        try:
+            lammps_file = open(fname, 'r')
+        except IOError: 
+            raise InputError('Error: unrecognized argument (\"'+fname+'\"),\n'
+                             '       OR unable to open file:\n'
+                             '\n'
+                             '       \"'+fname+'\"\n'
+                             '       for reading.\n'
+                             '\n'
+                             '       (If you were not trying to open a file with this name,\n'
+                             '        then there is a problem in your argument list.)\n')
+
+        sys.stderr.write('reading file \"'+fname+'\"\n')
+
+        atomid2type = {}
+        atomid2mol  = {}
+        data_file_header_names = set(['LAMMPS Description',
+                                      'Atoms', 'Masses', 'Velocities', 'Bonds',
+                                      'Angles', 'Dihedrals', 'Impropers',
+                                      'Pair Coeffs', 
+                                      'Bond Coeffs', 'Angle Coeffs', 
+                                      'Dihedral Coeffs', 'Improper Coeffs',
+                                      #class2 force fields:
+                                      'BondBond Coeffs', 'BondAngle Coeffs',
+                                      'MiddleBondTorsion Coeffs', 'EndBondTorsion Coeffs',
+                                      'AngleTorsion Coeffs', 'AngleAngleTorsion Coeffs',
+                                      'BondBond13 Coeffs',
+                                      'AngleAngle Coeffs',
+                                      # non-point-like particles:
+                                      'Ellipsoids', 'Triangles', 'Lines',
+                                      #specifying bonded interactions by type:
+                                      'Angles By Type', 'Dihedrals By Type', 'Impropers By Type'
+                                      ])
+
+        lex=LineLex(lammps_file, fname)
+        lex.source_triggers = set(['include','import'])
+        # set up lex to accept most characters in file names:
+        lex.wordterminators = '(){}' + lex.whitespace
+        # set up lex to understand the "include" statement:
+        lex.source = 'include'
+        lex.escape = '\\'
+
+        while lex:
+            infile = lex.infile
+            lineno = lex.lineno
+            line = lex.ReadLine()
+            if (lex.infile != infile):
+                infile = lex.infile
+                lineno = lex.lineno
+
+            #sys.stderr.write('  processing \"'+line.strip()+'\", (\"'+infile+'\":'+str(lineno)+')\n')
+
+            if line == '':
+                break
+
+            tokens = line.strip().split()
+            if (len(tokens) > 0):
+                if ((tokens[0] == 'atom_style') and
+                    atom_style_undefined):
+                    
+                    sys.stderr.write('  Atom Style found. Processing: \"'+line.strip()+'\"\n')
+                    if atoms_already_read:
+                        raise InputError('Error: The file containing the \"atom_style\" command must\n'
+                                         '       come before the data file in the argument list.\n'
+                                         '       (The templify program needs to know the atom style before reading\n'
+                                         '       the data file.  Either change the order of arguments so that the\n'
+                                         '       LAMMPS input script file is processed before the data file, or use\n'
+                                         '       the \"-atom_style\" command line argument to specify the atom_style.)\n')
+
+                    column_names = AtomStyle2ColNames(line.split()[1])
+                    i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names)
+
+                    sys.stderr.write('\n    \"Atoms\" column format:\n')
+                    sys.stderr.write('    '+(' '.join(column_names))+'\n')
+                    if i_molid:
+                        sys.stderr.write('        (i_atomid='+str(i_atomid+1)+', i_atomtype='+str(i_atomtype+1)+', i_molid='+str(i_molid+1)+')\n\n')
+                    else:
+                        sys.stderr.write('        (i_atomid='+str(i_atomid+1)+', i_atomtype='+str(i_atomtype+1)+')\n\n')
+                    l_in_init.append((' '*indent)+line.lstrip())
+
+                elif (tokens[0] in set(['units',
+                                        'angle_style',
+                                        'bond_style',
+                                        'dihedral_style',
+                                        'improper_style',
+                                        'min_style',
+                                        'pair_style',
+                                        'pair_modify',
+                                        'special_bonds',
+                                        'kspace_style',
+                                        'kspace_modify'])):
+                    l_in_init.append((' '*indent)+line.lstrip())
+
+                #if (line.strip() == 'LAMMPS Description'):
+                #    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
+                #    # skip over this section
+                #    while lex:
+                #        line = lex.ReadLine()
+                #        if line.strip() in data_file_header_names:
+                #            lex.push_raw_text(line) # <- Save line for later
+                #            break
+                  
+                elif (line.strip() == 'Atoms'):
+                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
+                    atoms_already_read = True
+                    while lex:
+                        line = lex.ReadLine()
+                        if line.strip() in data_file_header_names:
+                            lex.push_raw_text(line) # <- Save line for later
+                            break
+                        tokens = line.strip().split()
+                        if len(tokens) > 0:
+                            if ((len(tokens) <= i_atomid) or
+                                (len(tokens) <= i_atomtype) or
+                                ((i_molid != None) and
+                                 (len(tokens) <= i_molid))):
+                                raise InputError('Error: The number of columns in the \"Atoms\" section does\n'
+                                                 '       not match the atom_style (see column name list above).\n')
+                            elif ((len(tokens) != len(column_names)) and 
+                                (not complained_atom_style_mismatch)):
+                                complained_atom_style_mismatch = True
+                                sys.stderr.write('Warning: The number of columns in the \"Atoms\" section does\n'
+                                                 '         not match the atom_style (see column name list above).\n')
+                                # this is not a very serious warning.
+                                #no_warnings = False <--no need. commenting out
+
+
+                            atomid   = Intify(tokens[i_atomid])
+                            atomtype = Intify(tokens[i_atomtype])
+
+                            molid = None
+                            if i_molid:
+                                molid = Intify(tokens[i_molid])
+
+                            atomid2type[atomid] = atomtype
+                            if i_molid:
+                                atomid2mol[atomid] = molid
+
+
+                            if (BelongsToSel(atomid, atomid_selection) and
+                                BelongsToSel(atomtype, atomtype_selection) and
+                                BelongsToSel(molid, molid_selection)):
+
+                                tokens[i_atomid] = '$atom:id'+tokens[i_atomid]
+                                #tokens[i_atomid] = '$atom:'+atomids_int2name[atomid]
+                                # fill atomtype_int2str[] with a default name (change later):
+                                #tokens[i_atomtype] = '@atom:type'+tokens[i_atomtype]
+                                atomtype_name = 'type'+tokens[i_atomtype]
+                                atomtypes_int2name[atomtype] = atomtype_name
+                                tokens[i_atomtype] = '@atom:'+atomtype_name
+
+                                # I can't use atomids_int2names or atomtypes_int2names yet
+                                # because they probably have not been defined yet.
+                                # (Instead assign these names in a later pass.)
+
+                                if i_molid:
+                                    tokens[i_molid]    = '$mol:id'+tokens[i_molid]
+                                l_data_atoms.append((' '*indent)+(' '.join(tokens)+'\n'))
+                                needed_atomids.add(atomid)
+                                needed_atomtypes.add(atomtype)
+                                needed_molids.add(molid)
+
+                    for atomtype in needed_atomtypes:
+                        assert(type(atomtype) is int)
+                        if ((min_needed_atomtype == None) or
+                            (min_needed_atomtype > atomtype)):
+                            min_needed_atomtype = atomtype
+                        if ((max_needed_atomtype == None) or
+                            (max_needed_atomtype < atomtype)):
+                            max_needed_atomtype = atomtype
+
+                    for atomid in needed_atomids:
+                        assert(type(atomid) is int)
+                        if ((min_needed_atomid == None) or
+                            (min_needed_atomid > atomid)):
+                            min_needed_atomid = atomid
+                        if ((max_needed_atomid == None) or
+                            (max_needed_atomid < atomid)):
+                            max_needed_atomid = atomid
+
+                    for molid in needed_molids:
+                        assert(type(molid) is int)
+                        if ((min_needed_molid == None) or
+                            (min_needed_molid > molid)):
+                            min_needed_molid = molid
+                        if ((max_needed_molid == None) or
+                            (max_needed_molid < molid)):
+                            max_needed_molid = molid
+
+                elif (line.strip() == 'Masses'):
+                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
+                    while lex:
+                        # Read the next line of text but don't skip comments
+                        comment_char_backup = lex.commenters
+                        lex.commenters = ''
+                        line_orig = lex.ReadLine()
+                        lex.commenters = comment_char_backup
+
+                        comment_text = ''
+                        ic = line_orig.find('#')
+                        line = line_orig[:ic]
+                        if ic != -1:
+                            comment_text = line_orig[ic+1:].strip()
+                                
+                        if line.strip() in data_file_header_names:
+                            lex.push_raw_text(line) # <- Save line for later
+                            break
+
+                        tokens = line.strip().split()
+                        if len(tokens) > 0:
+                            atomtype = Intify(tokens[0])
+                            atomtype_name = str(atomtype)
+
+                            if comment_text != '':
+                                comment_tokens = comment_text.split()
+                                # Assume the first word after the # is the atom type name
+                                atomtype_name = comment_tokens[0]
+
+                            if BelongsToSel(atomtype, atomtype_selection):
+                                #tokens[0] = '@atom:type'+tokens[0]
+                                l_data_masses.append((' '*indent)+(' '.join(tokens)+'\n'))
+                                # infer atom type names from comment strings?
+                                if infer_types_from_comments:
+                                    if atomtype_name in atomtypes_name2int:
+                                        raise InputError('Error: duplicate atom type names in mass section: \"'+atomtype_name+'\"\n'
+                                                         '       (By default '+g_program_name+' attempts to infer atom type names from\n'
+                                                         '       comments which appear in the \"Masses\" section of your data file.)\n'
+                                                         '       You can avoid this error by adding the \"-ignore-comments\" argument.\n')
+                                    atomtypes_name2int[atomtype_name] = atomtype
+                                    atomtypes_int2name[atomtype] = atomtype_name
+                                else:
+                                    atomtypes_int2name[atomtype] = 'type'+str(atomtype)
+
+
+                elif (line.strip() == 'Velocities'):
+                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
+                    while lex:
+                        line = lex.ReadLine()
+                        if line.strip() in data_file_header_names:
+                            lex.push_raw_text(line) # <- Save line for later
+                            break
+                        tokens = line.strip().split()
+                        if len(tokens) > 0:
+                            atomid  = Intify(tokens[0])
+                            atomtype = None
+                            if atomid in atomid2type:
+                                atomtype = atomid2type[atomid]
+                            moldid = None
+                            if atomid in atomid2mol:
+                                molid = atomid2mol[atomid]
+                            if (BelongsToSel(atomid, atomid_selection) and
+                                BelongsToSel(atomtype, atomtype_selection) and
+                                BelongsToSel(molid, molid_selection)):
+                                #tokens[0] = '$atom:id'+tokens[0]
+                                tokens[0] = '$atom:'+atomids_int2name[atomid]
+                                l_data_velocities.append((' '*indent)+(' '.join(tokens)+'\n'))
+
+                # non-point-like-particles:
+                elif (line.strip() == 'Ellipsoids'):
+                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
+                    while lex:
+                        line = lex.ReadLine()
+                        if line.strip() in data_file_header_names:
+                            lex.push_raw_text(line) # <- Save line for later
+                            break
+                        tokens = line.strip().split()
+                        if len(tokens) > 0:
+                            atomid  = Intify(tokens[0])
+                            atomtype = None
+                            if atomid in atomid2type:
+                                atomtype = atomid2type[atomid]
+                            moldid = None
+                            if atomid in atomid2mol:
+                                molid = atomid2mol[atomid]
+                            if (BelongsToSel(atomid, atomid_selection) and
+                                BelongsToSel(atomtype, atomtype_selection) and
+                                BelongsToSel(molid, molid_selection)):
+                                #tokens[0] = '$atom:id'+tokens[0]
+                                tokens[0] = '$atom:'+atomids_int2name[atomid]
+                                l_data_ellipsoids.append((' '*indent)+(' '.join(tokens)+'\n'))
+                elif (line.strip() == 'Lines'):
+                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
+                    while lex:
+                        line = lex.ReadLine()
+                        if line.strip() in data_file_header_names:
+                            lex.push_raw_text(line) # <- Save line for later
+                            break
+                        tokens = line.strip().split()
+                        if len(tokens) > 0:
+                            atomid  = Intify(tokens[0])
+                            atomtype = None
+                            if atomid in atomid2type:
+                                atomtype = atomid2type[atomid]
+                            moldid = None
+                            if atomid in atomid2mol:
+                                molid = atomid2mol[atomid]
+                            if (BelongsToSel(atomid, atomid_selection) and
+                                BelongsToSel(atomtype, atomtype_selection) and
+                                BelongsToSel(molid, molid_selection)):
+                                #tokens[0] = '$atom:id'+tokens[0]
+                                tokens[0] = '$atom:'+atomids_int2name[atomid]
+                                l_data_lines.append((' '*indent)+(' '.join(tokens)+'\n'))
+                elif (line.strip() == 'Triangles'):
+                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
+                    while lex:
+                        line = lex.ReadLine()
+                        if line.strip() in data_file_header_names:
+                            lex.push_raw_text(line) # <- Save line for later
+                            break
+                        tokens = line.strip().split()
+                        if len(tokens) > 0:
+                            atomid  = Intify(tokens[0])
+                            atomtype = None
+                            if atomid in atomid2type:
+                                atomtype = atomid2type[atomid]
+                            moldid = None
+                            if atomid in atomid2mol:
+                                molid = atomid2mol[atomid]
+                            if (BelongsToSel(atomid, atomid_selection) and
+                                BelongsToSel(atomtype, atomtype_selection) and
+                                BelongsToSel(molid, molid_selection)):
+                                #tokens[0] = '$atom:id'+tokens[0]
+                                tokens[0] = '$atom:'+atomids_int2name[atomid]
+                                l_data_triangles.append((' '*indent)+(' '.join(tokens)+'\n'))
+
+                elif (line.strip() == 'Bonds'):
+                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
+                    while lex:
+                        line = lex.ReadLine()
+                        if line.strip() in data_file_header_names:
+                            lex.push_raw_text(line) # <- Save line for later
+                            break
+                        tokens = line.strip().split()
+                        if len(tokens) > 0:
+                            if (len(tokens) < 4):
+                                raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
+                                                 '       Nonsensical line in Bonds section:\n'
+                                                 '       \"'+line.strip()+'\"\n')
+                            #tokens[0] = '$bond:id'+tokens[0]
+                            #tokens[1] = '@bond:type'+tokens[1]
+                            atomids = [None, None]
+                            atomtypes = [None, None]
+                            molids = [None, None]
+                            in_selections = True
+                            some_in_selection = False
+                            for n in range(0,2):
+                                atomids[n]  = Intify(tokens[2+n])
+                                if atomids[n] in atomid2type:
+                                    atomtypes[n] = atomid2type[atomids[n]]
+                                if atomids[n] in atomid2mol:
+                                    molids[n] = atomid2mol[atomids[n]]
+                                if (BelongsToSel(atomids[n], atomid_selection) and
+                                    BelongsToSel(atomtypes[n], atomtype_selection) and
+                                    BelongsToSel(molids[n], molid_selection)):
+                                    #tokens[2+n] = '$atom:id'+tokens[2+n]
+                                    #tokens[2+n] = '$atom:'+atomids_int2name[atomids[n]]
+                                    some_in_selection = True
+                                else:
+                                    in_selections = False
+                            if in_selections:
+                                l_data_bonds.append((' '*indent)+(' '.join(tokens)+'\n'))
+                            elif some_in_selection:
+                                sys.stderr.write('WARNING: SELECTION BREAKS BONDS\n')
+                                sys.stderr.write('         (between atom ids: ')
+
+                                for n in range(0,2):
+                                    sys.stderr.write(str(atomids[n])+' ')
+                                sys.stderr.write(')\n'
+                                                 '         The atoms you selected are bonded\n'
+                                                 '         to other atoms you didn\'t select.\n'
+                                                 '         Are you sure you selected the correct atoms?\n')
+                                no_warnings = False
+
+
+
+                elif (line.strip() == 'Angles'):
+                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
+                    while lex:
+                        line = lex.ReadLine()
+                        if line == '':
+                            break
+                        if line.strip() in data_file_header_names:
+                            lex.push_raw_text(line) # <- Save line for later
+                            break
+                        tokens = line.strip().split()
+                        if len(tokens) > 0:
+                            if (len(tokens) < 5):
+                                raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
+                                                 '       Nonsensical line in Angles section:\n'
+                                                 '       \"'+line.strip()+'\"\n')
+                            #tokens[0] = '$angle:id'+tokens[0]
+                            #tokens[1] = '@angle:type'+tokens[1]
+                            atomids = [None, None, None]
+                            atomtypes = [None, None, None]
+                            molids = [None, None, None]
+                            in_selections = True
+                            some_in_selection = False
+                            for n in range(0,3):
+                                atomids[n]  = Intify(tokens[2+n])
+                                if atomids[n] in atomid2type:
+                                    atomtypes[n] = atomid2type[atomids[n]]
+                                if atomids[n] in atomid2mol:
+                                    molids[n] = atomid2mol[atomids[n]]
+                                if (BelongsToSel(atomids[n], atomid_selection) and
+                                    BelongsToSel(atomtypes[n], atomtype_selection) and
+                                    BelongsToSel(molids[n], molid_selection)):
+                                    #tokens[2+n] = '$atom:id'+tokens[2+n]
+                                    #tokens[2+n] = '$atom:'+atomids_int2name[atomids[n]]
+                                    some_in_selection = True
+                                else:
+                                    in_selections = False
+                            if in_selections:
+                                l_data_angles.append((' '*indent)+(' '.join(tokens)+'\n'))
+                            elif some_in_selection:
+                                sys.stderr.write('WARNING: SELECTION BREAKS ANGLES\n')
+                                sys.stderr.write('         (between atom ids: ')
+                                for n in range(0,3):
+                                    sys.stderr.write(str(atomids[n])+' ')
+                                sys.stderr.write(')\n'
+                                                 '         The atoms you selected participate in 3-body \"Angle\"\n'
+                                                 '         interactions with other atoms you didn\'t select.\n'
+                                                 '         (They will be ignored.)\n'
+                                                 '         Are you sure you selected the correct atoms?\n')
+                                no_warnings = False
+
+
+                elif (line.strip() == 'Dihedrals'):
+                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
+                    while lex:
+                        line = lex.ReadLine()
+                        if line.strip() in data_file_header_names:
+                            lex.push_raw_text(line) # <- Save line for later
+                            break
+                        tokens = line.strip().split()
+                        if len(tokens) > 0:
+                            if (len(tokens) < 6):
+                                raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
+                                                 '       Nonsensical line in Dihedrals section:\n'
+                                                 '       \"'+line.strip()+'\"\n')
+                            #tokens[0] = '$dihedral:id'+tokens[0]
+                            #tokens[1] = '@dihedral:type'+tokens[1]
+                            atomids = [None, None, None, None]
+                            atomtypes = [None, None, None, None]
+                            molids = [None, None, None, None]
+                            in_selections = True
+                            some_in_selection = False
+                            for n in range(0,4):
+                                atomids[n]  = Intify(tokens[2+n])
+                                if atomids[n] in atomid2type:
+                                    atomtypes[n] = atomid2type[atomids[n]]
+                                if atomids[n] in atomid2mol:
+                                    molids[n] = atomid2mol[atomids[n]]
+                                if (BelongsToSel(atomids[n], atomid_selection) and
+                                    BelongsToSel(atomtypes[n], atomtype_selection) and
+                                    BelongsToSel(molids[n], molid_selection)):
+                                    #tokens[2+n] = '$atom:id'+tokens[2+n]
+                                    #tokens[2+n] = '$atom:'+atomids_int2name[atomids[n]]
+                                    some_in_selection = True
+                                else:
+                                    in_selections = False
+                            if in_selections:
+                                l_data_dihedrals.append((' '*indent)+(' '.join(tokens)+'\n'))
+                            elif some_in_selection:
+                                sys.stderr.write('WARNING: SELECTION BREAKS DIHEDRALS\n')
+                                sys.stderr.write('         (between atom ids: ')
+                                for n in range(0,4):
+                                    sys.stderr.write(str(atomids[n])+' ')
+                                sys.stderr.write(')\n'
+                                                 '         The atoms you selected participate in 4-body \"Dihedral\"\n'
+                                                 '         interactions with other atoms you didn\'t select.\n'
+                                                 '         (They will be ignored.)\n'
+                                                 '         Are you sure you selected the correct atoms?\n')
+                                no_warnings = False
+
+
+                elif (line.strip() == 'Impropers'):
+                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
+                    while lex:
+                        line = lex.ReadLine()
+                        if line.strip() in data_file_header_names:
+                            lex.push_raw_text(line) # <- Save line for later
+                            break
+                        tokens = line.strip().split()
+                        if len(tokens) > 0:
+                            if (len(tokens) < 6):
+                                raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
+                                                 '       Nonsensical line in Impropers section:\n'
+                                                 '       \"'+line.strip()+'\"\n')
+                            #tokens[0] = '$improper:id'+tokens[0]
+                            #tokens[1] = '@improper:type'+tokens[1]
+                            atomids = [None, None, None, None]
+                            atomtypes = [None, None, None, None]
+                            molids = [None, None, None, None]
+                            in_selections = True
+                            some_in_selection = False
+                            for n in range(0,4):
+                                atomids[n]  = Intify(tokens[2+n])
+                                if atomids[n] in atomid2type:
+                                    atomtypes[n] = atomid2type[atomids[n]]
+                                if atomids[n] in atomid2mol:
+                                    molids[n] = atomid2mol[atomids[n]]
+                                if (BelongsToSel(atomids[n], atomid_selection) and
+                                    BelongsToSel(atomtypes[n], atomtype_selection) and
+                                    BelongsToSel(molids[n], molid_selection)):
+                                    #tokens[2+n] = '$atom:id'+tokens[2+n]
+                                    #tokens[2+n] = '$atom:'+atomids_int2name[atomids[n]]
+                                    some_in_selection = True
+                                else:
+                                    in_selections = False
+                            if in_selections:
+                                l_data_impropers.append((' '*indent)+(' '.join(tokens)+'\n'))
+                            elif some_in_selection:
+                                sys.stderr.write('WARNING: SELECTION BREAKS IMPROPERS\n')
+                                sys.stderr.write('         (between atom ids: ')
+                                for n in range(0,4):
+                                    sys.stderr.write(str(atomids[n])+' ')
+                                sys.stderr.write(')\n'
+                                                 '         The atoms you selected participate in 4-body \"Improper\"\n'
+                                                 '         interactions with other atoms you didn\'t select.\n'
+                                                 '         (They will be ignored.)\n'
+                                                 '         Are you sure you selected the correct atoms?\n')
+                                no_warnings = False
+
+
+                elif (line.strip() == 'Bond Coeffs'):
+                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
+                    while lex:
+                        line = lex.ReadLine()
+                        if line.strip() in data_file_header_names:
+                            lex.push_raw_text(line) # <- Save line for later
+                            break
+                        tokens = line.strip().split()
+                        if len(tokens) > 0:
+                            #tokens[0] = '@bond:type'+tokens[0]
+                            l_data_bond_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
+
+                elif (line.strip() == 'Angle Coeffs'):
+                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
+                    while lex:
+                        line = lex.ReadLine()
+                        if line.strip() in data_file_header_names:
+                            lex.push_raw_text(line) # <- Save line for later
+                            break
+                        tokens = line.strip().split()
+                        if len(tokens) > 0:
+                            #tokens[0] = '@angle:type'+tokens[0]
+                            l_data_angle_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
+
+                elif (line.strip() == 'Dihedral Coeffs'):
+                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
+                    while lex:
+                        line = lex.ReadLine()
+                        if line.strip() in data_file_header_names:
+                            lex.push_raw_text(line) # <- Save line for later
+                            break
+                        tokens = line.strip().split()
+                        if len(tokens) > 0:
+                            #tokens[0] = '@dihedral:type'+tokens[0]
+                            l_data_dihedral_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
+
+                elif (line.strip() == 'Improper Coeffs'):
+                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
+                    while lex:
+                        line = lex.ReadLine()
+                        if line.strip() in data_file_header_names:
+                            lex.push_raw_text(line) # <- Save line for later
+                            break
+                        tokens = line.strip().split()
+                        if len(tokens) > 0:
+                            #tokens[0] = '@improper:type'+tokens[0]
+                            l_data_improper_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
+
+                elif (line.strip() == 'Pair Coeffs'):
+                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
+                    some_pair_coeffs_read = True
+                    while lex:
+                        line = lex.ReadLine()
+                        if line.strip() in data_file_header_names:
+                            lex.push_raw_text(line) # <- Save line for later
+                            break
+                        tokens = line.strip().split()
+                        if len(tokens) > 0:
+                            if (len(tokens) < 2):
+                                raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
+                                                 '       Nonsensical line in Pair Coeffs section:\n'
+                                                 '       \"'+line.strip()+'\"\n')
+                            atomtype_i_str = tokens[0]
+                            if '*' in atomtype_i_str:
+                                raise InputError('PROBLEM near or before '+ErrorLeader(infile, lineno)+'\n'
+                                                 '         As of 2012-7, moltemplate forbids use of the "\*\" wildcard\n'
+                                                 '         character in the \"Pair Coeffs\" section.\n')
+                            else:
+                                i = int(atomtype_i_str)
+                                if ((not i) or 
+                                    BelongsToSel(i, atomtype_selection)):
+                                    i_str = '@atom:type'+str(i)
+                                    tokens[0] = i_str
+                                    l_data_pair_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
+
+                elif (tokens[0] == 'pair_coeff'):
+                    some_pair_coeffs_read = True
+                    if (len(tokens) < 3):
+                        raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
+                                         '       Nonsensical pair_coeff command:\n'
+                                         '       \"'+line.strip()+'\"\n')
+                    l_in_pair_coeffs.append(' '*indent+line.strip())
+
+                elif (tokens[0] == 'mass'):
+                    some_pair_coeffs_read = True
+                    if (len(tokens) < 3):
+                        raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
+                                         '       Nonsensical \"mass\" command:\n'
+                                         '       \"'+line.strip()+'\"\n')
+                    l_in_masses.append((' '*indent)+(' '.join(tokens)+'\n'))
+
+                elif (tokens[0] == 'bond_coeff'):
+                    if (len(tokens) < 2):
+                        raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
+                                         '       Nonsensical bond_coeff command:\n'
+                                         '       \"'+line.strip()+'\"\n')
+                    #tokens[1] = '@bond:type'+tokens[1]
+                    l_in_bond_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
+
+                elif (tokens[0] == 'angle_coeff'):
+                    if (len(tokens) < 2):
+                        raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
+                                         '       Nonsensical angle_coeff command:\n'
+                                         '       \"'+line.strip()+'\"\n')
+                    #tokens[1] = '@angle:type'+tokens[1]
+                    l_in_angle_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
+
+                elif (tokens[0] == 'dihedral_coeff'):
+                    if (len(tokens) < 2):
+                        raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
+                                         '       Nonsensical dihedral_coeff command:\n'
+                                         '       \"'+line.strip()+'\"\n')
+                    #tokens[1] = '@dihedral:type'+tokens[1]
+                    l_in_dihedral_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
+                elif (tokens[0] == 'improper_coeff'):
+                    if (len(tokens) < 2):
+                        raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
+                                         '       Nonsensical improper_coeff command:\n'
+                                         '       \"'+line.strip()+'\"\n')
+                    #tokens[1] = '@improper:type'+tokens[1]
+                    l_in_improper_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
+
+
+                # -- class2 force fields --
+                elif (line.strip() == 'BondBond Coeffs'):
+                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
+                    while lex:
+                        line = lex.ReadLine()
+                        if line.strip() in data_file_header_names:
+                            lex.push_raw_text(line) # <- Save line for later
+                            break
+                        tokens = line.strip().split()
+                        if len(tokens) > 0:
+                            tokens[0] = '@angle:type'+tokens[0]
+                            l_data_bondbond_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
+
+                elif (line.strip() == 'BondAngle Coeffs'):
+                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
+                    while lex:
+                        line = lex.ReadLine()
+                        if line.strip() in data_file_header_names:
+                            lex.push_raw_text(line) # <- Save line for later
+                            break
+                        tokens = line.strip().split()
+                        if len(tokens) > 0:
+                            tokens[0] = '@angle:type'+tokens[0]
+                            l_data_bondangle_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
+
+                elif (line.strip() == 'MiddleBondTorsion Coeffs'):
+                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
+                    while lex:
+                        line = lex.ReadLine()
+                        if line.strip() in data_file_header_names:
+                            lex.push_raw_text(line) # <- Save line for later
+                            break
+                        tokens = line.strip().split()
+                        if len(tokens) > 0:
+                            tokens[0] = '@dihedral:type'+tokens[0]
+                            l_data_middlebondtorsion_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
+
+                elif (line.strip() == 'EndBondTorsion Coeffs'):
+                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
+                    while lex:
+                        line = lex.ReadLine()
+                        if line.strip() in data_file_header_names:
+                            lex.push_raw_text(line) # <- Save line for later
+                            break
+                        tokens = line.strip().split()
+                        if len(tokens) > 0:
+                            tokens[0] = '@dihedral:type'+tokens[0]
+                            l_data_endbondtorsion_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
+
+                elif (line.strip() == 'AngleTorsion Coeffs'):
+                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
+                    while lex:
+                        line = lex.ReadLine()
+                        if line.strip() in data_file_header_names:
+                            lex.push_raw_text(line) # <- Save line for later
+                            break
+                        tokens = line.strip().split()
+                        if len(tokens) > 0:
+                            tokens[0] = '@dihedral:type'+tokens[0]
+                            l_data_angletorsion_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
+
+                elif (line.strip() == 'AngleAngleTorsion Coeffs'):
+                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
+                    while lex:
+                        line = lex.ReadLine()
+                        if line.strip() in data_file_header_names:
+                            lex.push_raw_text(line) # <- Save line for later
+                            break
+                        tokens = line.strip().split()
+                        if len(tokens) > 0:
+                            tokens[0] = '@dihedral:type'+tokens[0]
+                            l_data_angleangletorsion_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
+
+                elif (line.strip() == 'BondBond13 Coeffs'):
+                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
+                    while lex:
+                        line = lex.ReadLine()
+                        if line.strip() in data_file_header_names:
+                            lex.push_raw_text(line) # <- Save line for later
+                            break
+                        tokens = line.strip().split()
+                        if len(tokens) > 0:
+                            tokens[0] = '@dihedral:type'+tokens[0]
+                            l_data_bondbond13_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
+
+                elif (line.strip() == 'AngleAngle Coeffs'):
+                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
+                    while lex:
+                        line = lex.ReadLine()
+                        if line.strip() in data_file_header_names:
+                            lex.push_raw_text(line) # <- Save line for later
+                            break
+                        tokens = line.strip().split()
+                        if len(tokens) > 0:
+                            tokens[0] = '@improper:type'+tokens[0]
+                            l_data_angleangle_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
+
+                elif (line.strip() == 'Angles By Type'):
+                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
+                    while lex:
+                        line = lex.ReadLine()
+                        if line.strip() in data_file_header_names:
+                            lex.push_raw_text(line) # <- Save line for later
+                            break
+                        tokens = line.strip().split()
+                        if len(tokens) > 0:
+                            tokens[0] = '@angle:type'+tokens[0]
+                            l_data_angles_by_type.append((' '*indent)+(' '.join(tokens)+'\n'))
+
+                elif (line.strip() == 'Dihedrals By Type'):
+                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
+                    while lex:
+                        line = lex.ReadLine()
+                        if line.strip() in data_file_header_names:
+                            lex.push_raw_text(line) # <- Save line for later
+                            break
+                        tokens = line.strip().split()
+                        if len(tokens) > 0:
+                            tokens[0] = '@dihedral:type'+tokens[0]
+                            l_data_dihedrals_by_type.append((' '*indent)+(' '.join(tokens)+'\n'))
+
+                elif (line.strip() == 'Impropers By Type'):
+                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
+                    while lex:
+                        line = lex.ReadLine()
+                        if line.strip() in data_file_header_names:
+                            lex.push_raw_text(line) # <- Save line for later
+                            break
+                        tokens = line.strip().split()
+                        if len(tokens) > 0:
+                            tokens[0] = '@improper:type'+tokens[0]
+                            l_data_impropers_by_type.append((' '*indent)+(' '.join(tokens)+'\n'))
+
+                elif (tokens[0] == 'group'):
+                    if (len(tokens) < 3):
+                        raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
+                                         '       Nonsensical group command:\n'
+                                         '       \"'+line.strip()+'\"\n')
+                    l_in_group.append((' '*indent)+(' '.join(tokens)+'\n'))
+                
+                elif ((tokens[0] == 'fix') and (len(tokens) >= 4)):
+                    if (tokens[3].find('rigid') == 0):
+                        if (len(tokens) < 6):
+                            raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
+                                             '       Nonsensical '+tokens[0]+' '+tokens[3]+' command:\n'
+                                             '       \"'+line.strip()+'\"\n')
+                        l_in_fix_rigid.append((' '*indent)+(' '.join(tokens)+'\n'))
+                    elif (tokens[3].find('shake') == 0):
+                        if (len(tokens) < 7):
+                            raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
+                                             '       Nonsensical '+tokens[0]+' '+tokens[3]+' command:\n'
+                                             '       \"'+line.strip()+'\"\n')
+                        l_in_fix_shake.append((' '*indent)+(' '.join(tokens)+'\n'))
+                    elif (tokens[3].find('poems') == 0):
+                        if (len(tokens) < 4):
+                            raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
+                                             '       Nonsensical '+tokens[0]+' '+tokens[3]+' command:\n'
+                                             '       \"'+line.strip()+'\"\n')
+                        l_in_fix_poems.append((' '*indent)+(' '.join(tokens)+'\n'))
+                    elif (tokens[3].find('qeq') == 0):
+                        if (len(tokens) < 8):
+                            raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
+                                             '       Nonsensical '+tokens[0]+' '+tokens[3]+' command:\n'
+                                             '       \"'+line.strip()+'\"\n')
+                        l_in_fix_qeq.append((' '*indent)+(' '.join(tokens)+'\n'))
+                    elif (tokens[3].find('qmmm') == 0):
+                        if (len(tokens) < 8):
+                            raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
+                                             '       Nonsensical '+tokens[0]+' '+tokens[3]+' command:\n'
+                                             '       \"'+line.strip()+'\"\n')
+                        l_in_fix_qmmm.append((' '*indent)+(' '.join(tokens)+'\n'))
+                    elif (tokens[3].find('restrain') == 0):
+                        sys.stderr('WARNING: fix \"'+tokens[3]+'\" commands are NOT understood by '+g_program_name+'.\n'
+                                   '  If you need restraints, add them to your final .LT file (eg. \"system.lt\"),\n'
+                                   '  (And be sure to use unique (full, long) moltemplate names for each $atom:.)\n'
+                                   '  Ignoring line \"'+line.strip()+'\"\n')
+
+                else:
+                    sys.stderr.write('  Ignoring line \"'+line.strip()+'\"\n')
+
+    sys.stderr.write('\n\n')
+
+    sys.stderr.write('  processing \"Atoms\" section (')
+
+    # post-processing:
+
+    if len(l_data_masses) == 0:
+        infer_types_from_comments = False
+
+    # Pass 1 through l_data_atoms:
+    # Now do a second-pass throught the "l_data_atoms" section, and 
+    # finish dealing with "infer_types_from_comments".
+    # During this pass, peplace the atomtype names and atomid names with 
+    # atom type names which were inferred from comments read earlier.
+
+    sys.stderr.write('pass1')
+    for i in range(0, len(l_data_atoms)):
+        tokens = l_data_atoms[i].split()
+        atomid = tokens[i_atomid]
+        if atomid.find('$atom:') == 0:
+            atomid = atomid[6:]
+            # convert to an integer
+            atomid = Intify(atomid)
+
+        if infer_types_from_comments:
+            atomtype = tokens[i_atomtype]
+            # remove the "@atom:" prefix (we will put it back later)
+            if atomtype.find('@atom:') == 0:
+                atomtype = atomtype[6:]
+            # convert to an integer
+            atomtype = Intify(atomtype)
+            atomtype_name = atomtypes_int2name[atomtype]
+            if atomtype in atomids_by_type:
+                l_atomids = atomids_by_type[atomtype]
+                prev_count = len(l_atomids)
+                # lookup the most recently added atom of this type:
+                #prev_atomid_name = l_atomids[-1]
+                #ic = prev_atomid_name.rfind('_')
+                #prev_count = int(prev_atomid_name[ic+1:])
+                atomid_name = atomtype_name+'_'+str(prev_count+1)
+                atomids_by_type[atomtype].append(atomid)
+            else:
+                atomids_by_type[atomtype] = [atomid]
+                atomid_name = atomtype_name+'_1'
+            atomids_int2name[atomid] = atomid_name
+            #atomids_name2str[atomid_name] = atomid
+        else:
+            atomids_int2name[atomid] = 'id'+str(atomid)
+
+    sys.stderr.write(', pass2')
+    # Pass 2: If any atom types only appear once, simplify their atomid names.
+    for i in range(0, len(l_data_atoms)):
+        tokens = l_data_atoms[i].split()
+
+        # remove the "@atom:" prefix (we will put it back later)
+        atomtype = tokens[i_atomtype]
+        if atomtype.find('@atom:') == 0:
+            atomtype = atomtype[6:]
+        atomtype = Intify(atomtype)
+        if infer_types_from_comments:
+            if len(atomids_by_type[atomtype]) == 1:
+                atomid = tokens[i_atomid]
+                if atomid.find('$atom:') == 0:
+                    atomid = atomid[6:]
+                atomid = Intify(atomid)
+                atomtype_name = atomtypes_int2name[atomtype]
+                atomids_int2name[atomid] = atomtype_name
+
+    sys.stderr.write(', pass3')
+    # Pass 3: substitute the atomid names and atom type names into l_data_atoms
+    for i in range(0, len(l_data_atoms)):
+        tokens = l_data_atoms[i].split()
+        atomid = tokens[i_atomid]
+        if atomid.find('$atom:') == 0:
+            atomid = atomid[6:]
+            # convert to an integer
+            atomid = Intify(atomid)
+        atomtype = tokens[i_atomtype]
+        if atomtype.find('@atom:') == 0:
+            atomtype = atomtype[6:]
+        atomtype = Intify(atomtype)
+        tokens = l_data_atoms[i].split()
+        tokens[i_atomid] = '$atom:'+atomids_int2name[atomid]
+        tokens[i_atomtype] = '@atom:'+atomtypes_int2name[atomtype]
+        l_data_atoms[i] = (' '*indent)+(' '.join(tokens)+'\n')
+    sys.stderr.write(')\n')
+
+
+    if len(l_data_atoms) == 0:
+        raise InputError('Error('+g_program_name+'): You have no atoms in you selection!\n'
+                         '\n'
+                         '       Either you have chosen a set of atoms, molecules, or atom types which\n'
+                         '       does not exist, or there is a problem with (the format of) your\n'
+                         '       arguments. Check the documentation and examples.\n')
+
+
+    # --- Now delete items that were not selected from the other lists ---
+
+    # --- MASSES ---
+
+    # delete masses for atom types we don't care about anymore:
+    i_line = 0
+    while i_line < len(l_data_masses):
+        line = l_data_masses[i_line]
+        tokens = line.strip().split()
+        atomtype = Intify(tokens[0])
+        if ((not (atomtype in needed_atomtypes)) and
+            (not ((len(atomtype_selection) > 0) and
+                  BelongsToSel(atomtype, atomtype_selection)))):
+            del l_data_masses[i_line]
+        else:
+            atomtype_name = atomtypes_int2name[atomtype]
+            tokens[0] = '@atom:'+atomtype_name
+            l_data_masses[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
+            i_line += 1
+
+
+
+    # --- PAIR COEFFS ---
+
+    # delete data_pair_coeffs for atom types we don't care about anymore:
+    i_line = 0
+    while i_line < len(l_data_pair_coeffs):
+        line = l_data_pair_coeffs[i_line]
+        tokens = line.strip().split()
+        assert(len(tokens) > 0)
+        split_colon = tokens[0].split(':')
+        assert(len(split_colon) == 2)
+        atomtype = Intify(split_colon[1])
+        if ((not (atomtype in needed_atomtypes)) and
+            (not ((len(atomtype_selection) > 0) and
+                  BelongsToSel(atomtype, atomtype_selection)))):
+            del l_data_pair_coeffs[i_line]
+        else:
+            i_line += 1
+
+    # delete in_pair_coeffs for atom we don't care about anymore:
+    i_line = 0
+    while i_line < len(l_in_pair_coeffs):
+        line = l_in_pair_coeffs[i_line]
+        tokens = line.strip().split()
+        atomtype_i_str = tokens[1]
+        atomtype_j_str = tokens[2]
+        #if (('*' in atomtype_i_str) or
+        #    ('*' in atomtype_j_str)):
+        #    sys.stderr.write('WARNING: near or before '+ErrorLeader(infile, lineno)+'\n'
+        #                     '         pair_coeff command contains a \"*\" character.\n'
+        #                     '         Keep in mind that using moltemplate.sh you can manually change the\n'
+        #                     '         numbers assigned to each atom type (when using -a or -b).  Make sure\n'
+        #                     '         nor to accidentally change the order of atom types in one of these\n'
+        #                     '         pair_coeff commands.  For example, commands like\n'
+        #                     '            pair_coeff 10*4 20*10 0.15 3.6\n'
+        #                     '         can be generated by moltemplate.sh, however\n'
+        #                     '         they may be rejected by LAMMPS (because LAMMPS prefers this\n'
+        #                     '            pair_coeff 4*10 10*20 0.15 3.6)\n'
+        #                     '         Later on, you may want to check to make sure moltemplate.sh\n'
+        #                     '         is not doing this.  (Fortunately you never have to worry unless\n'
+        #                     '         you are using the -a or -b arguments with moltemplate.sh)\n')
+
+        if ('*' in atomtype_i_str):
+            atomtype_i_tokens = atomtype_i_str.split('*')
+
+            if atomtype_i_tokens[0] == '':
+                if (min_sel_atomtype and 
+                    (min_sel_atomtype < min_needed_atomtype)):
+                    i_a = min_sel_atomtype
+                else:
+                    i_a = min_needed_atomtype
+            else:
+                i_a = Intify(atomtype_i_tokens[0])
+
+            if atomtype_i_tokens[1] == '':
+                if (max_sel_atomtype and 
+                    (max_sel_atomtype > max_needed_atomtype)):
+                    i_b = max_sel_atomtype
+                else:
+                    i_b = max_needed_atomtype
+            else:
+                i_b = Intify(atomtype_i_tokens[1])
+
+        else:
+            i_a = i_b = Intify(atomtype_i_str)
+
+        i_a_final = None
+        i_b_final = None
+        for i in range(i_a, i_b+1):
+            if ((i in needed_atomtypes) or (min_sel_atomtype <= i)):
+                i_a_final = i
+                break
+        for i in reversed(range(i_a, i_b+1)):
+            if ((i in needed_atomtypes) or (max_sel_atomtype >= i)):
+                i_b_final = i
+                break
+
+        #if i_a_final and i_b_final:
+        #    if i_a_final == i_b_final:
+        #        i_str = '@atom:type'+str(i_a_final)
+        #        tokens[1] = i_str
+        #    else:
+        #        i_str = '@{atom:type'+str(i_a_final)+'}*@{atom:type'+str(i_b_final)+'}'
+
+
+
+        if ('*' in atomtype_j_str):
+            atomtype_j_tokens = atomtype_j_str.split('*')
+
+            if atomtype_j_tokens[0] == '':
+                if (min_sel_atomtype and 
+                    (min_sel_atomtype < min_needed_atomtype)):
+                    j_a = min_sel_atomtype
+                else:
+                    j_a = min_needed_atomtype
+            else:
+                j_a = Intify(atomtype_j_tokens[0])
+
+            if atomtype_j_tokens[1] == '':
+                if (max_sel_atomtype and 
+                    (max_sel_atomtype > max_needed_atomtype)):
+                    j_b = max_sel_atomtype
+                else:
+                    j_b = max_needed_atomtype
+            else:
+                j_b = Intify(atomtype_j_tokens[1])
+
+        else:
+            j_a = j_b = Intify(atomtype_j_str)
+
+        j_a_final = None
+        j_b_final = None
+        for j in range(j_a, j_b+1):
+            if ((j in needed_atomtypes) or (min_sel_atomtype <= j)):
+                j_a_final = j
+                break
+        for j in reversed(range(j_a, j_b+1)):
+            if ((j in needed_atomtypes) or (max_sel_atomtype >= j)):
+                j_b_final = j
+                break
+
+        #if j_a_final and j_b_final:
+        #    if j_a_final == j_b_final:
+        #        j_str = '@atom:type'+str(j_a_final)
+        #        tokens[1] = j_str
+        #    else:
+        #        j_str = '@{atom:type'+str(j_a_final)+'}*@{atom:type'+str(j_b_final)+'}'
+
+
+
+        if not (i_a_final and i_b_final and j_a_final and j_b_final):
+            del l_in_pair_coeffs[i_line]
+        elif (('*' in atomtype_i_str) or ('*' in atomtype_j_str)):
+            del l_in_pair_coeffs[i_line]
+            for i in range(i_a_final, i_b_final+1):
+                for j in range(j_a_final, j_b_final+1):
+                    if j >= i:
+                        #tokens[1] = '@atom:type'+str(i)
+                        #tokens[2] = '@atom:type'+str(j)
+                        tokens[1] = '@atom:'+atomtypes_int2name[i]
+                        tokens[2] = '@atom:'+atomtypes_int2name[j]
+                        l_in_pair_coeffs.insert(i_line, 
+                                                (' '*indent)+(' '.join(tokens)+'\n'))
+                        i_line += 1
+        else:
+            #tokens[1] = '@atom:type'+tokens[1]
+            #tokens[2] = '@atom:type'+tokens[2]
+            tokens[1] = '@atom:'+atomtypes_int2name[int(tokens[1])]
+            tokens[2] = '@atom:'+atomtypes_int2name[int(tokens[2])]
+            l_in_pair_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
+            i_line += 1
+
+
+
+
+    # delete mass commands for atom types we don't care about anymore:
+    i_line = 0
+    while i_line < len(l_in_masses):
+        line = l_in_masses[i_line]
+        tokens = line.strip().split()
+        atomtype_i_str = tokens[1]
+        #if (('*' in atomtype_i_str) or
+        #    ('*' in atomtype_j_str)):
+        #    sys.stderr.write('WARNING: near or before '+ErrorLeader(infile, lineno)+'\n'
+        #                     '         pair_coeff command contains a \"*\" character.\n'
+        #                     '         Keep in mind that using moltemplate.sh you can manually change the\n'
+        #                     '         numbers assigned to each atom type (when using -a or -b).  Make sure\n'
+        #                     '         nor to accidentally change the order of atom types in one of these\n'
+        #                     '         pair_coeff commands.  For example, commands like\n'
+        #                     '            pair_coeff 10*4 20*10 0.15 3.6\n'
+        #                     '         can be generated by moltemplate.sh, however\n'
+        #                     '         they may be rejected by LAMMPS (because LAMMPS prefers this\n'
+        #                     '            pair_coeff 4*10 10*20 0.15 3.6)\n'
+        #                     '         Later on, you may want to check to make sure moltemplate.sh\n'
+        #                     '         is not doing this.  (Fortunately you never have to worry unless\n'
+        #                     '         you are using the -a or -b arguments with moltemplate.sh)\n')
+
+        if ('*' in atomtype_i_str):
+            atomtype_i_tokens = atomtype_i_str.split('*')
+
+            if atomtype_i_tokens[0] == '':
+                if (min_sel_atomtype and 
+                    (min_sel_atomtype < min_needed_atomtype)):
+                    i_a = min_sel_atomtype
+                else:
+                    i_a = min_needed_atomtype
+            else:
+                i_a = Intify(atomtype_i_tokens[0])
+
+            if atomtype_i_tokens[1] == '':
+                if (max_sel_atomtype and 
+                    (max_sel_atomtype > max_needed_atomtype)):
+                    i_b = max_sel_atomtype
+                else:
+                    i_b = max_needed_atomtype
+            else:
+                i_b = Intify(atomtype_i_tokens[1])
+
+        else:
+            i_a = i_b = Intify(atomtype_i_str)
+
+        i_a_final = None
+        i_b_final = None
+        for i in range(i_a, i_b+1):
+            if ((i in needed_atomtypes) or (min_sel_atomtype <= i)):
+                i_a_final = i
+                break
+        for i in reversed(range(i_a, i_b+1)):
+            if ((i in needed_atomtypes) or (max_sel_atomtype >= i)):
+                i_b_final = i
+                break
+        #if i_a_final and i_b_final:
+        #    if i_a_final == i_b_final:
+        #        i_str = '@atom:type'+str(i_a_final)
+        #        tokens[1] = i_str
+        #    else:
+        #        i_str = '@{atom:type'+str(i_a_final)+'}*@{atom:type'+str(i_b_final)+'}'
+
+        if not (i_a_final and i_b_final and j_a_final and j_b_final):
+            del l_in_masses[i_line]
+        elif ('*' in atomtype_i_str):
+            del l_in_masses[i_line]
+            for i in range(i_a_final, i_b_final+1):
+                #tokens[1] = '@atom:type'+str(i)
+                tokens[1] = '@atom:'+atomtypes_int2name[i]
+                # CONTINUEHERE: CHECK THAT THIS IS WORKING
+                l_in_masses.insert(i_line, (' '*indent)+(' '.join(tokens)+'\n'))
+                i_line += 1
+        else:
+            assert(i_a == i_b)
+            #tokens[1] = '@atom:type'+str(i_a)
+            tokens[1] = '@atom:'+atomtypes_int2name[i_a]
+            # CONTINUEHERE: CHECK THAT THIS IS WORKING
+            l_in_masses[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
+            i_line += 1
+
+
+
+
+    # --- BONDS AND BOND COEFFS ---
+
+    # delete lines from data_bonds if they involve atoms we don't care about
+    i_line = 0
+    while i_line < len(l_data_bonds):
+        line = l_data_bonds[i_line]
+        tokens = line.strip().split()
+        assert(len(tokens) == 4)
+
+        bondid   = Intify(tokens[0])
+        bondtype = Intify(tokens[1])
+        atomid1  = Intify(tokens[2])
+        atomid2  = Intify(tokens[3])
+        #if ((atomid1 in needed_atomids) and
+        #    (atomid2 in needed_atomids)):
+        tokens[0] = '$bond:id'+str(bondid)
+        tokens[1] = '@bond:type'+str(bondtype)
+        #tokens[2] = '$atom:id'+str(atomid1)
+        #tokens[3] = '$atom:id'+str(atomid2)
+        tokens[2] = '$atom:'+atomids_int2name[atomid1]
+        tokens[3] = '$atom:'+atomids_int2name[atomid2]
+        needed_bondids.add(bondid)
+        needed_bondtypes.add(bondtype)
+        l_data_bonds[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
+        i_line += 1
+        #else:
+        #    del l_data_bonds[i_line]
+
+    # delete data_bond_coeffs for bondtypes we don't care about anymore:
+    i_line = 0
+    while i_line < len(l_data_bond_coeffs):
+        line = l_data_bond_coeffs[i_line]
+        tokens = line.strip().split()
+        bondtype = Intify(tokens[0])
+        if (not (bondtype in needed_bondtypes)):
+            del l_data_bond_coeffs[i_line]
+        else:
+            tokens[0] = '@bond:type'+str(bondtype)
+            l_data_bond_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
+            i_line += 1
+
+    # delete in_bond_coeffs for bondtypes we don't care about anymore:
+    for bondtype in needed_bondtypes:
+        assert(type(bondtype) is int)
+        if ((min_needed_bondtype == None) or
+            (min_needed_bondtype > bondtype)):
+            min_needed_bondtype = bondtype
+        if ((max_needed_bondtype == None) or
+            (max_needed_bondtype < bondtype)):
+            max_needed_bondtype = bondtype
+    for bondid in needed_bondids:
+        assert(type(bondid) is int)
+        if ((min_needed_bondid == None) or
+            (min_needed_bondid > bondid)):
+            min_needed_bondid = bondid
+        if ((max_needed_bondid == None) or
+            (max_needed_bondid < bondid)):
+            max_needed_bondid = bondid
+
+
+    i_line = 0
+    while i_line < len(l_in_bond_coeffs):
+        line = l_in_bond_coeffs[i_line]
+        tokens = line.strip().split()
+        bondtype_str = tokens[1]
+
+        if ('*' in bondtype_str):
+            bondtype_tokens = bondtype_str.split('*')
+
+            if bondtype_tokens[0] == '':
+                i_a = min_needed_bondtype
+            else:
+                i_a = Intify(bondtype_tokens[0])
+
+            if bondtype_tokens[1] == '':
+                i_b = max_needed_bondtype
+            else:
+                i_b = Intify(bondtype_tokens[1])
+
+        else:
+            i_a = Intify(bondtype_str)
+            i_b = i_a
+
+        if i_a < min_needed_bondtype:
+            i_a = min_needed_bondtype
+        if i_b > max_needed_bondtype:
+            i_b = max_needed_bondtype
+
+        #if i_a == i_b:
+        #    i_str = '@bond:type'+str(i_a)
+        #    tokens[1] = i_str
+        #else:
+        #    i_str = '@{bond:type'+str(j_a)+'}*@{bond:type'+str(j_b)+'}'
+
+        if ('*' in bondtype_str):
+            del l_in_bond_coeffs[i_line]
+            for i in range(i_a, i_b+1):
+                if (i in needed_bondtypes):
+                    tokens[1] = '@bond:type'+str(i)
+                    l_in_bond_coeffs.insert(i_line, 
+                                            (' '*indent)+(' '.join(tokens)+'\n'))
+                    i_line += 1
+        else:
+            if i_a < i_b:
+                raise InputError('Error: number of bond types in data file is not consistent with the\n'
+                                 '       number of bond types you have define bond_coeffs for.\n')
+            if (i_a == i_b) and (i_a in needed_bondtypes):
+                tokens[1] = '@bond:type'+str(i_a)
+                l_in_bond_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
+                i_line += 1
+            else:
+                del l_in_bond_coeffs[i_line]
+
+
+
+
+
+    # --- ANGLES AND ANGLE COEFFS ---
+
+    # delete lines from data_angles if they involve atoms we don't care about
+    i_line = 0
+    while i_line < len(l_data_angles):
+        line = l_data_angles[i_line]
+        tokens = line.strip().split()
+        assert(len(tokens) == 5)
+        
+        angleid   = Intify(tokens[0])
+        angletype = Intify(tokens[1])
+        atomid1  = Intify(tokens[2])
+        atomid2  = Intify(tokens[3])
+        atomid3  = Intify(tokens[4])
+        #if ((atomid1 in needed_atomids) and
+        #    (atomid2 in needed_atomids)):
+        tokens[0] = '$angle:id'+str(angleid)
+        tokens[1] = '@angle:type'+str(angletype)
+        #tokens[2] = '$atom:id'+str(atomid1)
+        #tokens[3] = '$atom:id'+str(atomid2)
+        #tokens[4] = '$atom:id'+str(atomid3)
+        tokens[2] = '$atom:'+atomids_int2name[atomid1]
+        tokens[3] = '$atom:'+atomids_int2name[atomid2]
+        tokens[4] = '$atom:'+atomids_int2name[atomid3]
+        needed_angleids.add(angleid)
+        needed_angletypes.add(angletype)
+        l_data_angles[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
+        i_line += 1
+        #else:
+        #    del l_data_angles[i_line]
+
+    # delete data_angle_coeffs for angletypes we don't care about anymore:
+    i_line = 0
+    while i_line < len(l_data_angle_coeffs):
+        line = l_data_angle_coeffs[i_line]
+        tokens = line.strip().split()
+        angletype = Intify(tokens[0])
+        if (not (angletype in needed_angletypes)):
+            del l_data_angle_coeffs[i_line]
+        else:
+            tokens[0] = '@angle:type'+str(angletype)
+            l_data_angle_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
+            i_line += 1
+
+    # delete in_angle_coeffs for angletypes we don't care about anymore:
+    for angletype in needed_angletypes:
+        assert(type(angletype) is int)
+        if ((min_needed_angletype == None) or
+            (min_needed_angletype > angletype)):
+            min_needed_angletype = angletype
+        if ((max_needed_angletype == None) or
+            (max_needed_angletype < angletype)):
+            max_needed_angletype = angletype
+    for angleid in needed_angleids:
+        assert(type(angleid) is int)
+        if ((min_needed_angleid == None) or
+            (min_needed_angleid > angleid)):
+            min_needed_angleid = angleid
+        if ((max_needed_angleid == None) or
+            (max_needed_angleid < angleid)):
+            max_needed_angleid = angleid
+
+    i_line = 0
+    while i_line < len(l_in_angle_coeffs):
+        line = l_in_angle_coeffs[i_line]
+        tokens = line.strip().split()
+        angletype_str = tokens[1]
+
+        if ('*' in angletype_str):
+            angletype_tokens = angletype_str.split('*')
+
+            if angletype_tokens[0] == '':
+                i_a = min_needed_angletype
+            else:
+                i_a = Intify(angletype_tokens[0])
+
+            if angletype_tokens[1] == '':
+                i_b = max_needed_angletype
+            else:
+                i_b = Intify(angletype_tokens[1])
+
+        else:
+            i_a = i_b = Intify(angletype_str)
+
+        if i_a < min_needed_angletype:
+            i_a = min_needed_angletype
+        if i_b > max_needed_angletype:
+            i_b = max_needed_angletype
+
+        #if i_a == i_b:
+        #    i_str = '@angle:type'+str(i_a)
+        #    tokens[1] = i_str
+        #else:
+        #    i_str = '@{angle:type'+str(j_a)+'}*@{angle:type'+str(j_b)+'}'
+
+        if ('*' in angletype_str):
+            del l_in_angle_coeffs[i_line]
+            for i in range(i_a, i_b+1):
+                if (i in needed_angletypes):
+                    tokens[1] = '@angle:type'+str(i)
+                    l_in_angle_coeffs.insert(i_line, 
+                                             (' '*indent)+(' '.join(tokens)+'\n'))
+                    i_line += 1
+        else:
+            if i_a < i_b:
+                raise InputError('Error: number of angle types in data file is not consistent with the\n'
+                                 '       number of angle types you have define angle_coeffs for.\n')
+            if (i_a == i_b) and (i_a in needed_angletypes):
+                tokens[1] = '@angle:type'+str(i_a)
+                l_in_angle_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
+                i_line += 1
+            else:
+                del l_in_angle_coeffs[i_line]
+
+
+
+    # --- DIHEDRALS AND DIHEDRAL COEFFS ---
+
+    # delete lines from data_dihedrals if they involve atoms we don't care about
+    i_line = 0
+    while i_line < len(l_data_dihedrals):
+        line = l_data_dihedrals[i_line]
+        tokens = line.strip().split()
+        assert(len(tokens) == 6)
+        
+        dihedralid   = Intify(tokens[0])
+        dihedraltype = Intify(tokens[1])
+        atomid1  = Intify(tokens[2])
+        atomid2  = Intify(tokens[3])
+        atomid3  = Intify(tokens[4])
+        atomid4  = Intify(tokens[5])
+        #if ((atomid1 in needed_atomids) and
+        #    (atomid2 in needed_atomids)):
+        tokens[0] = '$dihedral:id'+str(dihedralid)
+        tokens[1] = '@dihedral:type'+str(dihedraltype)
+        #tokens[2] = '$atom:id'+str(atomid1)
+        #tokens[3] = '$atom:id'+str(atomid2)
+        #tokens[4] = '$atom:id'+str(atomid3)
+        #tokens[5] = '$atom:id'+str(atomid4)
+        tokens[2] = '$atom:'+atomids_int2name[atomid1]
+        tokens[3] = '$atom:'+atomids_int2name[atomid2]
+        tokens[4] = '$atom:'+atomids_int2name[atomid3]
+        tokens[5] = '$atom:'+atomids_int2name[atomid4]
+
+        needed_dihedralids.add(dihedralid)
+        needed_dihedraltypes.add(dihedraltype)
+        l_data_dihedrals[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
+        i_line += 1
+        #else:
+        #    del l_data_dihedrals[i_line]
+
+    # delete data_dihedral_coeffs for dihedraltypes we don't care about anymore:
+    i_line = 0
+    while i_line < len(l_data_dihedral_coeffs):
+        line = l_data_dihedral_coeffs[i_line]
+        tokens = line.strip().split()
+        dihedraltype = Intify(tokens[0])
+        if (not (dihedraltype in needed_dihedraltypes)):
+            del l_data_dihedral_coeffs[i_line]
+        else:
+            tokens[0] = '@dihedral:type'+str(dihedraltype)
+            l_data_dihedral_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
+            i_line += 1
+
+    # delete in_dihedral_coeffs for dihedraltypes we don't care about anymore:
+    for dihedraltype in needed_dihedraltypes:
+        assert(type(dihedraltype) is int)
+        if ((min_needed_dihedraltype == None) or
+            (min_needed_dihedraltype > dihedraltype)):
+            min_needed_dihedraltype = dihedraltype
+        if ((max_needed_dihedraltype == None) or
+            (max_needed_dihedraltype < dihedraltype)):
+            max_needed_dihedraltype = dihedraltype
+    for dihedralid in needed_dihedralids:
+        assert(type(dihedralid) is int)
+        if ((min_needed_dihedralid == None) or
+            (min_needed_dihedralid > dihedralid)):
+            min_needed_dihedralid = dihedralid
+        if ((max_needed_dihedralid == None) or
+            (max_needed_dihedralid < dihedralid)):
+            max_needed_dihedralid = dihedralid
+
+    i_line = 0
+    while i_line < len(l_in_dihedral_coeffs):
+        line = l_in_dihedral_coeffs[i_line]
+        tokens = line.strip().split()
+        dihedraltype_str = tokens[1]
+
+        if ('*' in dihedraltype_str):
+            dihedraltype_tokens = dihedraltype_str.split('*')
+
+            if dihedraltype_tokens[0] == '':
+                i_a = min_needed_dihedraltype
+            else:
+                i_a = Intify(dihedraltype_tokens[0])
+
+            if dihedraltype_tokens[1] == '':
+                i_b = max_needed_dihedraltype
+            else:
+                i_b = Intify(dihedraltype_tokens[1])
+
+        else:
+            i_a = i_b = Intify(dihedraltype_str)
+
+        if i_a < min_needed_dihedraltype:
+            i_a = min_needed_dihedraltype
+        if i_b > max_needed_dihedraltype:
+            i_b = max_needed_dihedraltype
+
+        #if i_a == i_b:
+        #    i_str = '@dihedral:type'+str(i_a)
+        #    tokens[1] = i_str
+        #else:
+        #    i_str = '@{dihedral:type'+str(j_a)+'}*@{dihedral:type'+str(j_b)+'}'
+
+        if ('*' in dihedraltype_str):
+            del l_in_dihedral_coeffs[i_line]
+            for i in range(i_a, i_b+1):
+                if (i in needed_dihedraltypes):
+                    tokens[1] = '@dihedral:type'+str(i)
+                    l_in_dihedral_coeffs.insert(i_line, 
+                                                (' '*indent)+(' '.join(tokens)+'\n'))
+                    i_line += 1
+        else:
+            if i_a < i_b:
+                raise InputError('Error: number of dihedral types in data file is not consistent with the\n'
+                                 '       number of dihedral types you have define dihedral_coeffs for.\n')
+            if (i_a == i_b) and (i_a in needed_dihedraltypes):
+                tokens[1] = '@dihedral:type'+str(i_a)
+                l_in_dihedral_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
+                i_line += 1
+            else:
+                del l_in_dihedral_coeffs[i_line]
+
+
+
+    # --- IMPROPERS AND IMPROPER COEFFS ---
+
+    # delete lines from data_impropers if they involve atoms we don't care about
+    i_line = 0
+    while i_line < len(l_data_impropers):
+        line = l_data_impropers[i_line]
+        tokens = line.strip().split()
+        assert(len(tokens) == 6)
+        
+        improperid   = Intify(tokens[0])
+        impropertype = Intify(tokens[1])
+        atomid1  = Intify(tokens[2])
+        atomid2  = Intify(tokens[3])
+        atomid3  = Intify(tokens[4])
+        atomid4  = Intify(tokens[5])
+        #if ((atomid1 in needed_atomids) and
+        #    (atomid2 in needed_atomids)):
+        tokens[0] = '$improper:id'+str(improperid)
+        tokens[1] = '@improper:type'+str(impropertype)
+        #tokens[2] = '$atom:id'+str(atomid1)
+        #tokens[3] = '$atom:id'+str(atomid2)
+        #tokens[4] = '$atom:id'+str(atomid3)
+        #tokens[5] = '$atom:id'+str(atomid4)
+        tokens[2] = '$atom:'+atomids_int2name[atomid1]
+        tokens[3] = '$atom:'+atomids_int2name[atomid2]
+        tokens[4] = '$atom:'+atomids_int2name[atomid3]
+        tokens[5] = '$atom:'+atomids_int2name[atomid4]
+
+        needed_improperids.add(improperid)
+        needed_impropertypes.add(impropertype)
+        l_data_impropers[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
+        i_line += 1
+        #else:
+        #    del l_data_impropers[i_line]
+
+    # delete data_improper_coeffs for impropertypes we don't care about anymore:
+    i_line = 0
+    while i_line < len(l_data_improper_coeffs):
+        line = l_data_improper_coeffs[i_line]
+        tokens = line.strip().split()
+        impropertype = Intify(tokens[0])
+        if (not (impropertype in needed_impropertypes)):
+            del l_data_improper_coeffs[i_line]
+        else:
+            tokens[0] = '@improper:type'+str(impropertype)
+            l_data_improper_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
+            i_line += 1
+
+    # delete in_improper_coeffs for impropertypes we don't care about anymore:
+    for impropertype in needed_impropertypes:
+        assert(type(impropertype) is int)
+        if ((min_needed_impropertype == None) or
+            (min_needed_impropertype > impropertype)):
+            min_needed_impropertype = impropertype
+        if ((max_needed_impropertype == None) or
+            (max_needed_impropertype < impropertype)):
+            max_needed_impropertype = impropertype
+    for improperid in needed_improperids:
+        assert(type(improperid) is int)
+        if ((min_needed_improperid == None) or
+            (min_needed_improperid > improperid)):
+            min_needed_improperid = improperid
+        if ((max_needed_improperid == None) or
+            (max_needed_improperid < improperid)):
+            max_needed_improperid = improperid
+
+    i_line = 0
+    while i_line < len(l_in_improper_coeffs):
+        line = l_in_improper_coeffs[i_line]
+        tokens = line.strip().split()
+        impropertype_str = tokens[1]
+
+        if ('*' in impropertype_str):
+            impropertype_tokens = impropertype_str.split('*')
+
+            if impropertype_tokens[0] == '':
+                i_a = min_needed_impropertype
+            else:
+                i_a = Intify(impropertype_tokens[0])
+
+            if impropertype_tokens[1] == '':
+                i_b = max_needed_impropertype
+            else:
+                i_b = Intify(impropertype_tokens[1])
+
+        else:
+            i_a = i_b = Intify(impropertype_str)
+
+        if i_a < min_needed_impropertype:
+            i_a = min_needed_impropertype
+        if i_b > max_needed_impropertype:
+            i_b = max_needed_impropertype
+
+        #if i_a == i_b:
+        #    i_str = '@improper:type'+str(i_a)
+        #    tokens[1] = i_str
+        #else:
+        #    i_str = '@{improper:type'+str(j_a)+'}*@{improper:type'+str(j_b)+'}'
+
+        if ('*' in impropertype_str):
+            del l_in_improper_coeffs[i_line]
+            for i in range(i_a, i_b+1):
+                if (i in needed_impropertypes):
+                    tokens[1] = '@improper:type'+str(i)
+                    l_in_improper_coeffs.insert(i_line, 
+                                                (' '*indent)+(' '.join(tokens)+'\n'))
+                    i_line += 1
+        else:
+            if i_a < i_b:
+                raise InputError('Error: number of improper types in data file is not consistent with the\n'
+                                 '       number of improper types you have define improper_coeffs for.\n')
+            if (i_a == i_b) and (i_a in needed_impropertypes):
+                tokens[1] = '@improper:type'+str(i_a)
+                l_in_improper_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
+                i_line += 1
+            else:
+                del l_in_improper_coeffs[i_line]
+
+    # --- GROUPS ---
+
+    # Now parse through all of the "group" commands and try and figure
+    # out if any of these groups contain any of the atoms we are keeping.
+    # If so, then save the group and write it out.
+    # (I hate trying to parse this kind of text.)
+
+    if len(l_in_group) > 0:
+        sys.stderr.write('\n'
+                         ' --groups--  Attempting to parse \"group\" commands.\n'
+                         '         This may cause '+g_program_name+' to crash.\n'
+                         '         If so, comment out all group commands in your input script(s), and\n'
+                         '         try again.  (And please report the error. -Andrew 2014-10-30)\n')
+
+    i_line = 0
+    groups_needed = set(['all'])
+    while i_line < len(l_in_group):
+        line = l_in_group[i_line]
+        tokens = line.strip().split()
+        delete_this_command = False
+        explicit_definition = False
+        if len(tokens) < 3:
+            delete_this_command = True
+        group_name = tokens[1]
+        specifier_style = tokens[2]
+        str_logical = ''
+        str_selection = ''
+        if specifier_style[0:4] == 'type':
+            str_logical+=specifier_style[4:]
+            explicit_definition = True
+            specifier_style = 'type'
+        elif specifier_style == 'id':
+            str_logical+=specifier_style[2:]
+            explicit_definition = True
+            specifier_style = 'id'
+        elif specifier_style == 'molecule':
+            str_logical+=specifier_style[8:]
+            specifier_style = 'molecule'
+            explicit_definition = True
+
+        if explicit_definition:
+            i_token_sel_min = 3
+            if len(tokens) <= i_token_sel_min:
+                sys.stderr.write('WARNING: possible syntax error on this line:\n'
+                                 +'        '+l_in_group[i_line]+'\n')
+                delete_this_command = True
+            if str_logical == '':
+                str_logical = tokens[i_token_sel_min]
+                if not str_logical[0].isdigit():
+                    i_token_sel_min += 1
+                    if len(tokens) <= i_token_sel_min:
+                        tokens.append('')
+            else:
+                tokens.insert(i_token_sel_min, str_logical)
+
+            i_token_sel_max = len(tokens)-1
+
+            for i in range(i_token_sel_min, len(tokens)):
+                if tokens[i].isdigit():
+                    break
+                else:
+                    i_token_sel_max = i
+
+            assert(len(tokens) > i_token_sel_min)
+
+            if str_logical[0:2] in ('<=','>=','==','!=','<>'):
+                tokens[i_token_sel_min] = str_logical[2:] + tokens[i_token_sel_min]
+                str_logical = str_logical[0:2]
+                if str_logical == '<=':
+                    l_group_selection = [ (None,int(tokens[i_token_sel_min])) ]
+                elif str_logical == '>=':
+                    l_group_selection = [ (int(tokens[i_token_sel_min]),None) ]
+                elif str_logical == '==':
+                    l_group_selection = [ (int(tokens[i_token_sel_min]),
+                                           int(tokens[i_token_sel_min])) ]
+                elif str_logical == '!=':
+                    l_group_selection = [ (None,int(tokens[i_token_sel_min])-1),
+                                          (int(tokens[i_token_sel_min])+1,None)]
+                elif str_logical == '<>':
+                    l_group_selection = [ (int(tokens[i_token_sel_min]),
+                                           int(tokens[i_token_sel_max])) ]
+
+            elif str_logical[0:1] in ('<','>'):
+                tokens[i_token_sel_min] = str_logical[1:] + tokens[i_token_sel_min]
+                str_logical = str_logical[0:1]
+                if str_logical == '<':
+                    l_group_selection = [(None,int(tokens[i_token_sel_min])-1)]
+                elif str_logical == '>':
+                    l_group_selection = [(int(tokens[i_token_sel_min])+1,None)]
+            else:
+                str_selection = ' '.join(tokens[i_token_sel_min:i_token_sel_max+1])
+                l_group_selection = LammpsSelectToIntervals(str_selection,
+                                                            slice_delim=':',
+                                                            or_delim=' ')
+
+            mn, mx = IntervalListToMinMax(l_group_selection)
+            if mn == None:
+                mn = 1
+            filtered_selection=[]
+            if specifier_style == 'type':
+                if mx == None:
+                    mx = max_needed_atomtype
+                for i in range(mn, mx+1):
+                    if (BelongsToSel(i, l_group_selection)
+                        and (i in needed_atomtypes)):
+                        filtered_selection.append((i,i))
+            elif specifier_style == 'id':
+                if mx == None:
+                    mx = max_needed_atomid
+                for i in range(mn, mx+1):
+                    if (BelongsToSel(i, l_group_selection)
+                        and (i in needed_atomids)):
+                        filtered_selection.append((i,i))
+            elif specifier_style == 'molecule':
+                if mx == None:
+                    mx = max_needed_molid
+                for i in range(mn, mx+1):
+                    if (BelongsToSel(i, l_group_selection)
+                        and (i in needed_molids)):
+                        filtered_selection.append((i,i))
+
+
+            MergeIntervals(filtered_selection)
+
+
+            if len(filtered_selection) > 0:
+                
+                tokens = ['group', group_name, specifier_style]
+                for interval in filtered_selection:
+                    a = interval[0]
+                    b = interval[1]
+
+                    if specifier_style == 'type':
+                        if a == b:
+                            tokens.append('@atom:type'+str(a))
+                        else:
+                            tokens.append('@{atom:type'+str(a)+
+                                                    '}:@{atom:type'+str(b)+'}')
+
+                    if specifier_style == 'id':
+                        if a == b:
+                            tokens.append('$atom:id'+str(a))
+                        else:
+                            tokens.append('${atom:id'+str(a)
+                                                    +'}:${atom:id'+str(b)+'}')
+
+                    if specifier_style == 'molecule':
+                        if a == b:
+                            tokens.append('$mol:id'+str(a))
+                        else:
+                            tokens.append('${mol:id'+str(a)+
+                                                    '}:${mol:id'+str(b)+'}')
+
+
+                # Commenting out next two lines.  (This is handled later.)
+                #l_in_group[i_line] = ' '.join(tokens)
+                #groups_needed.add(group_name)
+
+            else:
+                delete_this_command = True
+
+
+        else:
+            if len(tokens) > 3:
+                if tokens[2] == 'union':
+                    i_token = 3
+                    while i_token < len(tokens):
+                        if not (tokens[i_token] in groups_needed):
+                            del tokens[i_token]
+                        else:
+                            i_token += 1
+                    # if none of the groups contain atoms we need,
+                    # then delete the entire command
+                    if len(tokens) <= 3:
+                        delete_this_command = True
+                elif tokens[2] == 'intersect':
+                    i_token = 3
+                    while i_token < len(tokens):
+                        if not (tokens[i_token] in groups_needed):
+                            # if any of the groups we need are empty
+                            # then delete the command
+                            delete_this_command = True
+                            break
+                        i_token += 1
+                elif (tokens[2] == 'subtract') and (len(tokens) >= 5):
+                    if not (tokens[3] in groups_needed):
+                        delete_this_command = True
+                    i_token = 4
+                    while i_token < len(tokens):
+                        if not (tokens[i_token] in groups_needed):
+                            del tokens[i_token]
+                        else:
+                            i_token += 1
+                else:
+                    # Otherwise I don't recongize the syntax of this
+                    # group command.  In that case, I just delete it.
+                    delete_this_command = True
+
+            elif tokens[2] == 'clear':
+                pass
+            elif tokens[2] == 'delete':
+                pass
+            else:
+                delete_this_command = True
+        if delete_this_command:
+            sys.stderr.write('WARNING: Ignoring line \n\"'+l_in_group[i_line].rstrip()+'\"\n')
+            del l_in_group[i_line]
+        else:
+            groups_needed.add(group_name)
+            l_in_group[i_line] = (' '*indent) + ' '.join(tokens) + '\n'
+            i_line += 1
+
+
+
+    # --- fix rigid ---
+
+    i_line = 0
+    while i_line < len(l_in_fix_rigid):
+        line = l_in_fix_rigid[i_line]
+        tokens = line.strip().split()
+        if len(tokens) < 4:
+            break
+        fixid = tokens[1]
+        group_name = tokens[2]
+        delete_this_command = True
+        assert(tokens[3].find('rigid') == 0)
+        if group_name in groups_needed:
+            delete_this_command = False
+
+        if delete_this_command:
+            sys.stderr.write('WARNING: Ignoring line \n\"'+l_in_fix_rigid[i_line].rstrip()+'\"\n')
+            del l_in_fix_rigid[i_line]
+        else:
+            l_in_fix_rigid[i_line] = (' '*indent) + ' '.join(tokens) + '\n'
+            i_line += 1
+
+
+
+    # --- fix shake ---
+
+    i_line = 0
+    while i_line < len(l_in_fix_shake):
+        line = l_in_fix_shake[i_line]
+        tokens = line.strip().split()
+        if len(tokens) < 4:
+            break
+        fixid = tokens[1]
+        group_name = tokens[2]
+        delete_this_command = True
+        assert(tokens[3].find('shake') == 0)
+
+        #  parse the list of angle types
+        #i_token = tokens.index('a')
+        for i_token in range(0, len(tokens)):
+            if tokens[i_token] == 'a':
+                break
+        if i_token != len(tokens):
+            i_token += 1
+            while (i_token < len(tokens)) and tokens[i_token].isdigit():
+                # delete angle types from the list which 
+                # do not belong to the selection
+                btype=int(tokens[i_token])
+                if int(tokens[i_token]) in needed_angletypes:
+                    tokens[i_token] = '@angle:type'+tokens[i_token]
+                    i_token += 1
+                    delete_this_command = False
+                else:
+                    del tokens[i_token]
+
+        #  parse the list of bond types
+        #i_token = tokens.index('b')
+        for i_token in range(0, len(tokens)):
+            if tokens[i_token] == 'b':
+                break
+        if i_token != len(tokens):
+            i_token += 1
+            while (i_token < len(tokens)) and tokens[i_token].isdigit():
+                # delete bond types from the list which 
+                # do not belong to the selection
+                btype=int(tokens[i_token])
+                if int(tokens[i_token]) in needed_bondtypes:
+                    tokens[i_token] = '@bond:type'+tokens[i_token]
+                    i_token += 1
+                    delete_this_command = False
+                else:
+                    del tokens[i_token]
+
+        #  parse the list of atom types
+        # i_token = tokens.index('t')
+        for i_token in range(0, len(tokens)):
+            if tokens[i_token] == 't':
+                break
+        if i_token != len(tokens):
+            i_token += 1
+            while (i_token < len(tokens)) and tokens[i_token].isdigit():
+                # delete atom types from the list which 
+                # do not belong to the selection
+                btype=int(tokens[i_token])
+                if int(tokens[i_token]) in needed_atomtypes:
+                    tokens[i_token] = '@atom:type'+tokens[i_token]
+                    i_token += 1
+                    delete_this_command = False
+                else:
+                    del tokens[i_token]
+
+
+        #  Selecting atoms by mass feature should still work, so we 
+        #  don't need to delete or ignore these kinds of commands.
+        #for i_token in range(0, len(tokens)):
+        #    if tokens[i_token] == 'm':
+        #        break
+        #if i_token != len(tokens):
+        #    delete_this_command = True
+
+        if 'mol' in tokens:
+            delete_this_command = True
+
+        if not (group_name in groups_needed):
+            delete_this_command = True
+
+        if delete_this_command:
+            sys.stderr.write('WARNING: Ignoring line \n\"'+l_in_fix_shake[i_line].rstrip()+'\"\n')
+            del l_in_fix_shake[i_line]
+        else:
+            l_in_fix_shake[i_line] = (' '*indent) + ' '.join(tokens) + '\n'
+            i_line += 1
+
+
+    # --- fix poems ---
+
+    i_line = 0
+    while i_line < len(l_in_fix_poems):
+        line = l_in_fix_poems[i_line]
+        tokens = line.strip().split()
+        if len(tokens) < 4:
+            break
+        fixid = tokens[1]
+        group_name = tokens[2]
+        delete_this_command = True
+        assert(tokens[3].find('poems') == 0)
+        if group_name in groups_needed:
+            delete_this_command = False
+        if tokens[4] != 'molecule':
+            delete_this_command = True
+            sys.stderr.write('WARNING: '+g_program_name+' ONLY supports \"fix poems\" commands\n'
+                             '         which use the \"molecule\" keyword.\n')
+        if tokens[4] == 'file':
+            sys.stderr.write('         If you want use external files with fix poems, then you will have to\n'
+                             '         generate the file yourself.  You ask use moltemplate to generate\n'
+                             '         this file for you, by manually adding a section at the end of your\n'
+                             '         final .LT file (eg. \"system.lt\") which resembles the following:\n\n'
+                             'write(\"poems_file.txt\") {\n'
+                             '  1 1 $atom:idname1a $atom:idname2a $atom:idname3a ...\n'
+                             '  2 1 $atom:idname1b $atom:idname2b $atom:idname3b ...\n'
+                             '  3 1 $atom:idname1c $atom:idname2c $atom:idname3c ...\n'
+                             '  : :   etc...\n'
+                             '}\n\n'
+                             '      ...where $atom:idname1a, $atom:idname2a, ... are moltemplate-compatible\n'
+                             '         unique (full,long) id-names for the atoms in each rigid body.\n'
+                             '         This will insure the atom-id numbers in this file are correct.\n'
+
+                             '         See the documentation for fix poems for details.\n')
+                             
+
+        if delete_this_command:
+            sys.stderr.write('WARNING: Ignoring line \n\"'+l_in_fix_poems[i_line].rstrip()+'\"\n')
+            del l_in_fix_poems[i_line]
+        else:
+            l_in_fix_poems[i_line] = (' '*indent) + ' '.join(tokens) + '\n'
+            i_line += 1
+
+
+
+    # --- fix qeq ---
+
+    i_line = 0
+    while i_line < len(l_in_fix_qeq):
+        line = l_in_fix_qeq[i_line]
+        tokens = line.strip().split()
+        if len(tokens) < 4:
+            break
+        fixid = tokens[1]
+        group_name = tokens[2]
+        delete_this_command = True
+        assert(tokens[3].find('qeq') == 0)
+        if group_name in groups_needed:
+            delete_this_command = False
+
+        if delete_this_command:
+            sys.stderr.write('WARNING: Ignoring line \n\"'+l_in_fix_qeq[i_line].rstrip()+'\"\n')
+            del l_in_fix_qeq[i_line]
+        else:
+            l_in_fix_qeq[i_line] = (' '*indent) + ' '.join(tokens) + '\n'
+            i_line += 1
+
+
+
+    # --- fix qmmm ---
+
+    i_line = 0
+    while i_line < len(l_in_fix_qmmm):
+        line = l_in_fix_qmmm[i_line]
+        tokens = line.strip().split()
+        if len(tokens) < 4:
+            break
+        fixid = tokens[1]
+        group_name = tokens[2]
+        delete_this_command = True
+        assert(tokens[3].find('qmmm') == 0)
+        if group_name in groups_needed:
+            delete_this_command = False
+
+        if delete_this_command:
+            sys.stderr.write('WARNING: Ignoring line \n\"'+l_in_fix_qmmm[i_line].rstrip()+'\"\n')
+            del l_in_fix_qmmm[i_line]
+        else:
+            l_in_fix_qmmm[i_line] = (' '*indent) + ' '.join(tokens) + '\n'
+            i_line += 1
+
+
+
+
+
+
+    ########################################
+    ###  Now begin writing the template. ###
+    ########################################
+
+    if not some_pair_coeffs_read:
+        sys.stderr.write('Warning: No \"pair coeffs\" set.\n'
+                         '         (No interactions between non-bonded atoms defined.)\n')
+        no_warnings = False
+
+    #sys.stderr.write('Writing ttree data to standard out.\n'
+    #                 '       You can redirect this to a file using:\n'+
+    #                 '   '+' '.join(sys.argv)+' > filename.ttree\n'
+    #                 '        ----------------------\n')
+
+    if mol_name != '':
+        sys.stdout.write(mol_name + ' {\n')
+
+    if len(l_in_init) > 0:
+        sys.stdout.write('\n### LAMMPS commands for initialization\n'
+                         '### (These can be overridden later.)\n\n')
+        l_in_init.insert(0, (' '*cindent)+'write_once(\"'+in_init+'\") {\n')
+        l_in_init.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_in_init))
+    if len(l_in_settings) > 0:
+        sys.stdout.write('\n### LAMMPS commands for settings\n'
+                         '### (These can be overridden later.)\n\n')
+        l_in_settings.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n')
+        l_in_settings.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_in_settings))
+        non_empty_output = True
+    if len(l_in_masses) > 0:
+        l_in_masses.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n')
+        l_in_masses.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_in_masses))
+        non_empty_output = True
+    if len(l_in_pair_coeffs) > 0:
+        l_in_pair_coeffs.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n')
+        l_in_pair_coeffs.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_in_pair_coeffs))
+        non_empty_output = True
+    if len(l_in_bond_coeffs) > 0:
+        l_in_bond_coeffs.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n')
+        l_in_bond_coeffs.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_in_bond_coeffs))
+        non_empty_output = True
+    if len(l_in_angle_coeffs) > 0:
+        l_in_angle_coeffs.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n')
+        l_in_angle_coeffs.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_in_angle_coeffs))
+        non_empty_output = True
+    if len(l_in_dihedral_coeffs) > 0:
+        l_in_dihedral_coeffs.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n')
+        l_in_dihedral_coeffs.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_in_dihedral_coeffs))
+        non_empty_output = True
+    if len(l_in_improper_coeffs) > 0:
+        l_in_improper_coeffs.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n')
+        l_in_improper_coeffs.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_in_improper_coeffs))
+        non_empty_output = True
+
+    if non_empty_output:
+        sys.stdout.write('\n\n### DATA sections\n\n')
+
+    if len(l_data_masses) > 0:
+        l_data_masses.insert(0, (' '*cindent)+'write_once(\"'+data_masses+'\") {\n')
+        l_data_masses.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_data_masses))
+        non_empty_output = True
+    if len(l_data_bond_coeffs) > 0:
+        l_data_bond_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_bond_coeffs+'\") {\n')
+        l_data_bond_coeffs.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_data_bond_coeffs))
+        non_empty_output = True
+    if len(l_data_angle_coeffs) > 0:
+        l_data_angle_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_angle_coeffs+'\") {\n')
+        l_data_angle_coeffs.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_data_angle_coeffs))
+        non_empty_output = True
+    if len(l_data_dihedral_coeffs) > 0:
+        l_data_dihedral_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_dihedral_coeffs+'\") {\n')
+        l_data_dihedral_coeffs.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_data_dihedral_coeffs))
+        non_empty_output = True
+    if len(l_data_improper_coeffs) > 0:
+        l_data_improper_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_improper_coeffs+'\") {\n')
+        l_data_improper_coeffs.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_data_improper_coeffs))
+        non_empty_output = True
+    if len(l_data_pair_coeffs) > 0:
+        l_data_pair_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_pair_coeffs+'\") {\n')
+        l_data_pair_coeffs.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_data_pair_coeffs))
+        non_empty_output = True
+
+    # class2 force fields:
+    if len(l_data_bondbond_coeffs) > 0:
+        l_data_bondbond_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_bondbond_coeffs+'\") {\n')
+        l_data_bondbond_coeffs.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_data_bondbond_coeffs))
+        non_empty_output = True
+    if len(l_data_bondangle_coeffs) > 0:
+        l_data_bondangle_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_bondangle_coeffs+'\") {\n')
+        l_data_bondangle_coeffs.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_data_bondangle_coeffs))
+        non_empty_output = True
+    if len(l_data_middlebondtorsion_coeffs) > 0:
+        l_data_middlebondtorsion_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_middlebondtorsion_coeffs+'\") {\n')
+        l_data_middlebondtorsion_coeffs.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_data_middlebondtorsion_coeffs))
+        non_empty_output = True
+    if len(l_data_endbondtorsion_coeffs) > 0:
+        l_data_endbondtorsion_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_endbondtorsion_coeffs+'\") {\n')
+        l_data_endbondtorsion_coeffs.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_data_endbondtorsion_coeffs))
+        non_empty_output = True
+    if len(l_data_angletorsion_coeffs) > 0:
+        l_data_angletorsion_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_angletorsion_coeffs+'\") {\n')
+        l_data_angletorsion_coeffs.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_data_angletorsion_coeffs))
+        non_empty_output = True
+    if len(l_data_angleangletorsion_coeffs) > 0:
+        l_data_angleangletorsion_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_angleangletorsion_coeffs+'\") {\n')
+        l_data_angleangletorsion_coeffs.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_data_angleangletorsion_coeffs))
+        non_empty_output = True
+    if len(l_data_bondbond13_coeffs) > 0:
+        l_data_bondbond13_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_bondbond13_coeffs+'\") {\n')
+        l_data_bondbond13_coeffs.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_data_bondbond13_coeffs))
+        non_empty_output = True
+    if len(l_data_angleangle_coeffs) > 0:
+        l_data_angleangle_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_angleangle_coeffs+'\") {\n')
+        l_data_angleangle_coeffs.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_data_angleangle_coeffs))
+        non_empty_output = True
+
+    # automatic generation of bonded interactions by type:
+    if len(l_data_angles_by_type) > 0:
+        l_data_angles_by_type.insert(0, (' '*cindent)+'write_once(\"'+data_angles_by_type+'\") {\n')
+        l_data_angles_by_type.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_data_angles_by_type))
+        non_empty_output = True
+    if len(l_data_dihedrals_by_type) > 0:
+        l_data_dihedrals_by_type.insert(0, (' '*cindent)+'write_once(\"'+data_dihedrals_by_type+'\") {\n')
+        l_data_dihedrals_by_type.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_data_dihedrals_by_type))
+        non_empty_output = True
+    if len(l_data_impropers_by_type) > 0:
+        l_data_impropers_by_type.insert(0, (' '*cindent)+'write_once(\"'+data_impropers_by_type+'\") {\n')
+        l_data_impropers_by_type.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_data_impropers_by_type))
+        non_empty_output = True
+
+    if len(l_data_atoms) > 0:
+        l_data_atoms.insert(0, (' '*cindent)+'write(\"'+data_atoms+'\") {\n')
+        l_data_atoms.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_data_atoms))
+        non_empty_output = True
+    else:
+        sys.stderr.write('Warning: missing \"Atoms\" section.\n'
+                         '         (Did you include a LAMMPS data file in your argument list?)\n')
+        no_warnings = False
+
+    # non-point-like particles
+    if len(l_data_ellipsoids) > 0:
+        l_data_ellipsoids.insert(0, (' '*cindent)+'write(\"'+data_ellipsoids+'\") {\n')
+        l_data_ellipsoids.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_data_ellipsoids))
+    if len(l_data_lines) > 0:
+        l_data_lines.insert(0, (' '*cindent)+'write(\"'+data_lines+'\") {\n')
+        l_data_lines.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_data_lines))
+    if len(l_data_triangles) > 0:
+        l_data_triangles.insert(0, (' '*cindent)+'write(\"'+data_triangles+'\") {\n')
+        l_data_triangles.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_data_triangles))
+
+    if len(l_data_velocities) > 0:
+        l_data_velocities.insert(0, (' '*cindent)+'write(\"'+data_velocities+'\") {\n')
+        l_data_velocities.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_data_velocities))
+    if len(l_data_bonds) > 0:
+        l_data_bonds.insert(0, (' '*cindent)+'write(\"'+data_bonds+'\") {\n')
+        l_data_bonds.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_data_bonds))
+        non_empty_output = True
+    if len(l_data_angles) > 0:
+        l_data_angles.insert(0, (' '*cindent)+'write(\"'+data_angles+'\") {\n')
+        l_data_angles.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_data_angles))
+        non_empty_output = True
+    if len(l_data_dihedrals) > 0:
+        l_data_dihedrals.insert(0, (' '*cindent)+'write(\"'+data_dihedrals+'\") {\n')
+        l_data_dihedrals.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_data_dihedrals))
+        non_empty_output = True
+    if len(l_data_impropers) > 0:
+        l_data_impropers.insert(0, (' '*cindent)+'write(\"'+data_impropers+'\") {\n')
+        l_data_impropers.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_data_impropers))
+        non_empty_output = True 
+
+    if len(l_in_group) > 0:
+        no_warnings = False
+        l_in_group.insert(0, (' '*cindent)+'write(\"'+in_settings+'\") {\n')
+        l_in_group.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_in_group))
+        sys.stderr.write('######################################################\n'
+                         'WARNING: One or more \"group\" commands appear to refer to relevant atoms.\n'
+                         '         Please check to make sure that the group(s) generated by\n'
+                         '         '+g_program_name+' contain the correct atoms.  (-Andrew 2014-10-30)\n'
+                         '######################################################\n')
+        assert(non_empty_output)
+
+    if len(l_in_fix_rigid) > 0:
+        no_warnings = False
+        l_in_fix_rigid.insert(0, (' '*cindent)+'write(\"'+in_settings+'\") {\n')
+        l_in_fix_rigid.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_in_fix_rigid))
+        sys.stderr.write('WARNING: \"fix rigid\" style command(s) applied to selected atoms.\n'
+                         '         Please make sure that the fix group(s) are defined correctly.\n'
+                         '######################################################\n')
+        assert(non_empty_output)
+
+    if len(l_in_fix_shake) > 0:
+        no_warnings = False
+        l_in_fix_shake.insert(0, (' '*cindent)+'write(\"'+in_settings+'\") {\n')
+        l_in_fix_shake.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_in_fix_shake))
+        sys.stderr.write('WARNING: \"fix shake\" style command(s) applied to selected atoms.\n'
+                         '         Please check to make sure that the fix group(s) are defined correctly,\n'
+
+                         '         and also check that the atom, bond, and angle types are correct.\n'
+                         '######################################################\n')
+        assert(non_empty_output)
+
+    if len(l_in_fix_poems) > 0:
+        no_warnings = False
+        l_in_fix_poems.insert(0, (' '*cindent)+'write(\"'+in_settings+'\") {\n')
+        l_in_fix_poems.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_in_fix_poems))
+        sys.stderr.write('WARNING: \"fix poems\" style command(s) applied to selected atoms.\n'
+                         '         Please make sure that the fix group(s) are defined correctly.\n'
+                         '######################################################\n')
+        assert(non_empty_output)
+
+    if len(l_in_fix_qeq) > 0:
+        no_warnings = False
+        l_in_fix_qeq.insert(0, (' '*cindent)+'write(\"'+in_settings+'\") {\n')
+        l_in_fix_qeq.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_in_fix_qeq))
+        sys.stderr.write('WARNING: \"fix qeq\" style command(s) applied to selected atoms.\n'
+                         '         Please make sure that the fix group(s) are defined correctly.\n'
+                         '######################################################\n')
+        assert(non_empty_output)
+
+    if len(l_in_fix_qmmm) > 0:
+        no_warnings = False
+        l_in_fix_qmmm.insert(0, (' '*cindent)+'write(\"'+in_settings+'\") {\n')
+        l_in_fix_qmmm.append((' '*cindent)+'}\n')
+        sys.stdout.write('\n')
+        sys.stdout.write(''.join(l_in_fix_qmmm))
+        sys.stderr.write('WARNING: \"fix qmmm\" style command(s) applied to selected atoms.\n'
+                         '         Please make sure that the fix group(s) are defined correctly.\n'
+                         '######################################################\n')
+        assert(non_empty_output)
+
+
+
+    if mol_name != '':
+        sys.stdout.write('\n} # end of \"'+mol_name+'\" type definition\n')
+
+
+
+    #if non_empty_output and no_warnings:
+    if non_empty_output:
+        sys.stderr.write('WARNING: The '+g_program_name+' script has not been rigorously tested.\n'
+                         '         Exotic (many-body) pair-styles and pair-styles with\n'
+                         '         unusual syntax (such as hbond/dreiding) are not understood\n'
+                         '         by '+g_program_name+' (...although they are supported by moltemplate).\n'
+                         '         Please look over the resulting LT file and check for errors.\n'
+                         '         Convert any remaining atom, bond, angle, dihedral, or improper id\n'
+                         '         or type numbers to the corresponding $ or @-style counter variables.\n'
+                         '         Feel free to report any bugs you find. (-Andrew Jewett 2014-10-30)\n')
+
+
+
+except (ValueError, InputError) as err:
+    sys.stderr.write('\n'+str(err)+'\n')
+    sys.exit(-1)
diff --git a/tools/moltemplate/src/lttree.py b/tools/moltemplate/src/lttree.py
new file mode 100755
index 0000000000..46a752ba29
--- /dev/null
+++ b/tools/moltemplate/src/lttree.py
@@ -0,0 +1,745 @@
+#!/usr/bin/env python
+
+# Author: Andrew Jewett (jewett.aij at g mail)
+#         http://www.chem.ucsb.edu/~sheagroup
+# License: 3-clause BSD License  (See LICENSE.TXT)
+# Copyright (c) 2011, Regents of the University of California
+# All rights reserved.
+
+"""
+lttree.py
+
+lttree.py is an extension of the generic ttree.py program.
+This version can understand and manipulate ttree-style templates which 
+are specialized for storing molecule-specific data for use in LAMMPS.
+
+The main difference between lttree.py and ttree.py is:
+Unlike ttree.py, lttree.py understands rigid-body movement commands like 
+"rot()" and "move()" which allows it to reorient and move each copy
+of a molecule to a new location.  (ttree.py just ignores these commands.
+Consequently LAMMPS input file (fragments) created with ttree.py have
+invalid (overlapping) atomic coordinates and must be modified or aguemted 
+later (by loading atomic coordinates from a PDB file or an XYZ file).
+lttree.py understands the "Data Atoms" section of a LAMMPS 
+data file (in addition to the various "atom_styles" which effect it). 
+
+Additional LAMMPS-specific features may be added in the future.
+
+"""
+
+import sys
+from ttree import *
+from lttree_styles import *
+from ttree_matrix_stack import *
+
+try:
+    unicode
+except NameError:
+    # Python 3
+    basestring = unicode = str
+
+
+
+
+class LttreeSettings(BasicUISettings):
+    def __init__(self,
+                 user_bindings_x=None,
+                 user_bindings=None,
+                 order_method='by_command'):
+
+        BasicUISettings.__init__(self, 
+                                 user_bindings_x, 
+                                 user_bindings, 
+                                 order_method)
+
+        # The following new member data indicate which columns store
+        # LAMMPS-specific information.  
+        # The next 6 members store keep track of the different columns 
+        # of the "Data Atoms" section of a LAMMPS data file:
+        self.column_names = [] #<--A list of column names (optional)
+        self.ii_coords=[]      #<--A list of triplets of column indexes storing coordinate data
+        self.ii_vects=[]       #<--A list of triplets of column indexes storing directional data
+                               #   (such as dipole or ellipsoid orientations)
+        self.i_atomid=None     #<--An integer indicating which column has the atomid
+        self.i_atomtype=None   #<--An integer indicating which column has the atomtype
+        self.i_molid=None      #<--An integer indicating which column has the molid, if applicable
+        self.infile=None       # Name of the outermost file.  This is the file
+                               # which was read at the moment parsing begins.
+
+
+
+
+def LttreeParseArgs(argv, settings):
+
+    BasicUIParseArgs(argv, settings)
+
+    # Loop over the remaining arguments not processed yet.
+    # These arguments are specific to the lttree.py program
+    # and are not understood by ttree.py:
+    i = 1
+    while i < len(argv):
+        #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n')
+        if ((argv[i].lower() == '-atomstyle') or 
+            (argv[i].lower() == '-atom-style') or 
+            (argv[i].lower() == '-atom_style')):
+            if i+1 >= len(argv):
+                raise InputError('Error('+g_program_name+'): The '+argv[i]+' flag should be followed by a LAMMPS\n'
+                                 '       atom_style name (or single quoted string containing a space-separated\n'
+                                 '       list of column names such as: atom-ID atom-type q x y z molecule-ID.)\n')
+            settings.column_names = AtomStyle2ColNames(argv[i+1])
+            sys.stderr.write('\n    \"'+data_atoms+'\" column format:\n')
+            sys.stderr.write('    '+(' '.join(settings.column_names))+'\n\n')
+            settings.ii_coords = ColNames2Coords(settings.column_names)
+            settings.ii_vects = ColNames2Vects(settings.column_names)
+            settings.i_atomid, settings.i_atomtype, settings.i_molid = ColNames2AidAtypeMolid(settings.column_names)
+            del(argv[i:i+2])
+        elif (argv[i].lower() == '-icoord'):
+            if i+1 >= len(argv):
+                raise InputError('Error: '+argv[i]+' flag should be followed by list of integers\n'
+                                 '       corresponding to column numbers for coordinates in\n'
+                                 '       the \"'+data_atoms+'\" section of a LAMMPS data file.\n') 
+            ilist = argv[i+1].split()
+            if (len(ilist) % 3) != 0:
+                raise InputError('Error: '+argv[i]+' flag should be followed by list of integers.\n'
+                                 '       This is usually a list of 3 integers, but it can contain more.\n'
+                                 '       The number of cooridnate columns must be divisible by 3,\n'
+                                 '       (even if the simulation is in 2 dimensions)\n')
+            settings.iaffinevects = []
+            for i in range(0, len(ilist)/3):
+                cols = [int(ilist[3*i])+1,
+                        int(ilist[3*i+1])+1,
+                        int(ilist[3*i+2])+1]
+                settings.iaffinevects.append(cols)
+            del(argv[i:i+2])
+        elif (argv[i].lower() == '-ivect'):
+            if i+1 >= len(argv):
+                raise InputError('Error: '+argv[i]+' flag should be followed by list of integers\n'
+                                 '       corresponding to column numbers for direction vectors in\n'
+                                 '       the \"'+data_atoms+'\" section of a LAMMPS data file.\n') 
+            ilist = argv[i+1].split()
+            if (len(ilist) % 3) != 0:
+                raise InputError('Error: '+argv[i]+' flag should be followed by list of integers.\n'
+                                 '       This is usually a list of 3 integers, but it can contain more.\n'
+                                 '       The number of cooridnate columns must be divisible by 3,\n'
+                                 '       (even if the simulation is in 2 dimensions)\n')
+            settings.ivects = []
+            for i in range(0, len(ilist)/3):
+                cols = [int(ilist[3*i])+1, 
+                        int(ilist[3*i+1])+1, 
+                        int(ilist[3*i+2])+1]
+                settings.ivects.append(cols)
+            del(argv[i:i+2])
+        elif ((argv[i].lower() == '-iatomid') or 
+              (argv[i].lower() == '-iid') or 
+              (argv[i].lower() == '-iatom-id')):
+            if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))):
+                raise InputError('Error: '+argv[i]+' flag should be followed by an integer\n'
+                                 '       (>=1) indicating which column in the \"'+data_atoms+'\" section of a\n'
+                                 '       LAMMPS data file contains the atom id number (typically 1).\n'
+                                 '       (This argument is unnecessary if you use the -atomstyle argument.)\n')
+            i_atomid = int(argv[i+1])-1
+            del(argv[i:i+2])
+        elif ((argv[i].lower() == '-iatomtype') or 
+              (argv[i].lower() == '-itype') or               
+              (argv[i].lower() == '-iatom-type')):
+            if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))):
+                raise InputError('Error: '+argv[i]+' flag should be followed by an integer\n'
+                                 '       (>=1) indicating which column in the \"'+data_atoms+'\" section of a\n'
+                                 '       LAMMPS data file contains the atom type.\n'
+                                 '       (This argument is unnecessary if you use the -atomstyle argument.)\n')
+            i_atomtype = int(argv[i+1])-1
+            del(argv[i:i+2])
+        elif ((argv[i].lower() == '-imolid') or 
+              (argv[i].lower() == '-imol') or 
+              (argv[i].lower() == '-imol-id') or 
+              (argv[i].lower() == '-imoleculeid') or 
+              (argv[i].lower() == '-imolecule-id')):
+            if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))):
+                raise InputError('Error: '+argv[i]+' flag should be followed by an integer\n'
+                                 '       (>=1) indicating which column in the \"'+data_atoms+'\" section of a\n'
+                                 '       LAMMPS data file contains the molecule id number.\n'
+                                 '       (This argument is unnecessary if you use the -atomstyle argument.)\n')
+            i_molid = int(argv[i+1])-1
+            del(argv[i:i+2])
+
+        elif ((argv[i][0] == '-') and (__name__ == "__main__")):
+            #elif (__name__ == "__main__"):
+            raise InputError('Error('+g_program_name+'):\n'
+                             'Unrecogized command line argument \"'+argv[i]+'\"\n')
+        else:
+            i += 1
+
+
+    if __name__ == "__main__":
+
+        # Instantiate the lexer we will be using.
+        #  (The lexer's __init__() function requires an openned file.
+        #   Assuming __name__ == "__main__", then the name of that file should
+        #   be the last remaining (unprocessed) argument in the argument list.
+        #   Otherwise, then name of that file will be determined later by the
+        #   python script which imports this module, so we let them handle it.)
+
+        if len(argv) == 1:
+            raise InputError('Error: This program requires at least one argument\n'
+                             '       the name of a file containing ttree template commands\n')
+        elif len(argv) == 2:
+            try:
+                settings.lex = TemplateLexer(open(argv[1], 'r'), argv[1]) # Parse text from file
+            except IOError: 
+                sys.stderr.write('Error: unable to open file\n'
+                                 '       \"'+argv[1]+'\"\n'
+                                 '       for reading.\n')
+                sys.exit(1)
+            del(argv[1:2])
+
+        else:
+            # if there are more than 2 remaining arguments,
+            problem_args = ['\"'+arg+'\"' for arg in argv[1:]]
+            raise InputError('Syntax Error('+g_program_name+'):\n\n'
+                             '       Problem with argument list.\n'
+                             '       The remaining arguments are:\n\n'
+                             '         '+(' '.join(problem_args))+'\n\n'
+                             '       (The actual problem may be earlier in the argument list.\n'
+                             '       If these arguments are source files, then keep in mind\n'
+                             '       that this program can not parse multiple source files.)\n'
+                             '       Check the syntax of the entire argument list.\n')
+
+
+
+    if len(settings.ii_coords) == 0:
+        sys.stderr.write('########################################################\n'
+                         '##            WARNING: atom_style unspecified         ##\n'
+                         '## --> \"'+data_atoms+'\" column data has an unknown format ##\n'
+                         '##              Assuming atom_style = \"full\"          ##\n'
+        #                 '########################################################\n'
+        #                 '## To specify the \"'+data_atoms+'\" column format you can:      ##\n'
+        #                 '##   1) Use the -atomstyle \"STYLE\"  argument         ##\n'
+        #                 '##      where \"STYLE\" is a string indicating a LAMMPS ##\n'
+        #                 '##      atom_style, including hybrid styles.(Standard ##\n' 
+        #                 '##      atom styles defined in 2011 are supported.)   ##\n'
+        #                 '##   2) Use the -atomstyle \"COL_LIST\"    argument    ##\n'
+        #                 '##      where \"COL_LIST" is a quoted list of strings  ##\n'
+        #                 '##      indicating the name of each column.           ##\n'
+        #                 '##      Names \"x\",\"y\",\"z\" are interpreted as          ##\n'
+        #                 '##      atomic coordinates. \"mux\",\"muy\",\"muz\"         ##\n'
+        #                 '##      are interpreted as direction vectors.             ##\n'
+        #                 '##   3) Use the -icoord \"cx cy cz...\" argument        ##\n'
+        #                 '##      where \"cx cy cz\" is a list of integers        ##\n'
+        #                 '##      indicating the column numbers for the x,y,z   ##\n'
+        #                 '##      coordinates of each atom.                     ##\n'
+        #                 '##   4) Use the -ivect \"cmux cmuy cmuz...\" argument   ##\n'
+        #                 '##      where \"cmux cmuy cmuz...\" is a list of        ##\n'
+        #                 '##      integers indicating the column numbers for    ##\n'
+        #                 '##      the vector that determines the direction of a ##\n'
+        #                 '##      dipole or ellipsoid (ie. a rotateable vector).##\n'
+        #                 '##      (More than one triplet can be specified. The  ##\n'
+        #                 '##       number of entries must be divisible by 3.)   ##\n'
+                         '########################################################\n')
+
+        # The default atom_style is "full"
+        settings.column_names = AtomStyle2ColNames('full')
+        settings.ii_coords = ColNames2Coords(settings.column_names)
+        settings.ii_vects = ColNames2Vects(settings.column_names)
+        settings.i_atomid, settings.i_atomtype, settings.i_molid = ColNames2AidAtypeMolid(settings.column_names)
+
+
+
+
+
+
+
+
+
+def TransformAtomText(text, matrix):
+    """ Apply transformations to the coordinates and other vector degrees 
+    of freedom stored in the \"Data Atoms\" section of a LAMMPS data file.  
+    This is the \"text\" argument.
+    The \"matrix\" stores the aggregate sum of combined transformations
+    to be applied.
+
+    """
+
+    #sys.stderr.write('matrix_stack.M = \n'+ MatToStr(matrix) + '\n')
+
+    lines = text.split('\n')
+
+    for i in range(0, len(lines)):
+        line_orig = lines[i]
+        ic = line_orig.find('#')
+        if ic != -1:
+            line = line_orig[:ic]
+            comment = ' '+line_orig[ic:].rstrip('\n')
+        else:
+            line = line_orig.rstrip('\n')
+            comment = ''
+
+        columns = line.split()
+        if len(columns) > 0:
+            if len(columns) == len(settings.column_names)+3:
+                raise InputError('Error: lttree.py does not yet support integer unit-cell counters \n'
+                                 '   within the \"'+data_atoms+'\" section of a LAMMPS data file.\n'
+                                 '   Instead please add the appropriate offsets (these offsets\n'
+                                 '   should be multiples of the cell size) to the atom coordinates\n'
+                                 '   in the data file, and eliminate the extra columns. Then try again.\n'
+                                 '   (If you get this message often, email me and I\'ll fix this limitation.)')
+            if len(columns) < len(settings.column_names):
+                raise InputError('Error: The number of columns in your data file does not\n'
+                                 '       match the LAMMPS atom_style you selected.\n'
+                                 '       Use the -atomstyle <style> command line argument.\n')
+            x0 = [0.0, 0.0, 0.0]
+            x  = [0.0, 0.0, 0.0]
+            # Atomic coordinates transform using "affine" transformations
+            # (translations plus rotations [or other linear transformations])
+            for cxcycz in settings.ii_coords:
+                for d in range(0,3):
+                    x0[d] = float(columns[cxcycz[d]])
+                    AffineTransform(x, matrix, x0)  # x = matrix * x0 + b
+                for d in range(0,3):                #("b" is part of "matrix")
+                    columns[cxcycz[d]] = str(x[d])
+            # Dipole moments and other direction-vectors
+            # are not effected by translational movement
+            for cxcycz in settings.ii_vects:
+                for d in range(0,3):
+                    x0[d] = float(columns[cxcycz[d]])
+                    LinearTransform(x, matrix, x0)  # x = matrix * x0
+                for d in range(0,3):
+                    columns[cxcycz[d]] = str(x[d])
+        lines[i] = ' '.join(columns) + comment
+    return '\n'.join(lines)
+
+
+
+def CalcCM(text_Atoms, 
+           text_Masses=None, 
+           settings=None):
+    types2masses = None
+    # Loop through the "Masses" section: what is the mass of each atom type?
+    if text_Masses != None:
+        types2masses = {}
+        lines = text_Masses.split('\n')
+        for i in range(0, len(lines)):
+            line = lines[i]
+            columns = line.split()
+        if len(columns) == 2:
+            atomtype = columns[0]
+            m = float(columns[1])
+            types2masses[atomtype] = m
+
+    lines = text_Atoms.split('\n')
+    # Pass 1 through the "Data Atoms" section: Determine each atom's mass
+    if text_Masses != None:
+        assert(settings != None)
+        for i in range(0, len(lines)):
+            line = lines[i]
+            columns = line.split()
+            atomid = columns[settings.i_atomid]
+            atomtype = columns[settings.i_atomtype]
+            if atomtype not in types2masses[atomtype]:
+                raise InputError('Error(lttree): You have neglected to define the mass of atom type: \"'+atomtype+'\"\n'
+                                 'Did you specify the mass of every atom type using write(\"Masses\"){}?')
+            atomid2mass[atomid] = atomtype2mass[atomtype]
+
+    # Pass 2 through the "Data Atoms" section: Find the center of mass.
+    for i in range(0, len(lines)):
+        line = lines[i]
+        columns = line.split()
+        if len(columns) > 0:
+            if len(columns) == len(settings.column_names)+3:
+                raise InputError('Error: lttree.py does not yet support integer unit-cell counters (ix, iy, iz)\n'
+                                 '   within the \"'+data_atoms+'\" section of a LAMMPS data file.\n'
+                                 '   Instead please add the appropriate offsets (these offsets\n'
+                                 '   should be multiples of the cell size) to the atom coordinates\n'
+                                 '   in the data file, and eliminate the extra columns. Then try again.\n'
+                                 '   (If you get this message often, email me and I\'ll fix this limitation.)')
+            if len(columns) != len(settings.column_names):
+                raise InputError('Error: The number of columns in your data file does not\n'
+                                 '       match the LAMMPS atom_style you selected.\n'
+                                 '       Use the -atomstyle <style> command line argument.\n')
+            x = [0.0, 0.0, 0.0]
+            if atomids2masses != None:
+                m = atomids2masses[atomid]
+            else:
+                m = 1.0
+            tot_m += m
+            for cxcycz in settings.ii_coords:
+                for d in range(0,3):
+                    x[d] = float(columns[cxcycz[d]])
+                    tot_x[d] += x[d]
+            # Note: dipole moments and other direction vectors don't effect 
+            #       the center of mass. So I commented out the loop below.
+            #for cxcycz in settings.ii_vects:
+            #    for d in range(0,3):
+            #        v[d] = float(columns[cxcycz[d]])
+        lines[i] = ' '.join(columns)
+
+    xcm = [0.0, 0.0, 0.0]
+    for d in range(0,3):
+        xcm[d] = tot_x[d] / tot_m
+    return xcm
+
+
+
+def _ExecCommands(command_list,
+                  index,
+                  global_files_content,
+                  settings,
+                  matrix_stack,
+                  current_scope_id=None,
+                  substitute_vars=True):
+    """ 
+    _ExecCommands():
+    The argument "commands" is a nested list of lists of 
+    "Command" data structures (defined in ttree.py).
+
+    Carry out the write() and write_once() commands (which 
+    write out the contents of the templates contain inside them).
+    Instead of writing the files, save their contents in a string.
+
+    The argument "global_files_content" should be of type defaultdict(list)
+    It is an associative array whose key is a string (a filename)
+    and whose value is a lists of strings (of rendered templates).
+
+    """
+    files_content = defaultdict(list)
+    postprocessing_commands = []
+
+    while index < len(command_list):
+        command = command_list[index]
+        index += 1
+
+        # For debugging only
+        if ((not isinstance(command, StackableCommand)) and
+            (not isinstance(command, ScopeCommand)) and
+            (not isinstance(command, WriteFileCommand))):
+            sys.stderr.write(str(command)+'\n')
+
+
+        if isinstance(command, PopCommand):
+            assert(current_scope_id != None)
+            if command.context_node == None:
+                command.context_node = current_scope_id
+            if isinstance(command, PopRightCommand):
+                matrix_stack.PopRight(which_stack = command.context_node)
+            elif isinstance(command, PopLeftCommand):
+                matrix_stack.PopLeft(which_stack = command.context_node)
+            else:
+                assert(False)
+
+        elif isinstance(command, PushCommand):
+            assert(current_scope_id != None)
+            if command.context_node == None:
+                command.context_node = current_scope_id
+            # Some commands are post-processing commands, and must be
+            # carried out AFTER all the text has been rendered.  For example
+            # the "movecm(0,0,0)" waits until all of the coordinates have
+            # been rendered, calculates the center-of-mass, and then applies
+            # a translation moving the center of mass to the origin (0,0,0).
+            # We need to figure out which of these commands need to be 
+            # postponed, and which commands can be carried out now.
+            # ("now"=pushing transformation matrices onto the matrix stack).
+            # UNFORTUNATELY POSTPONING SOME COMMANDS MAKES THE CODE UGLY
+            transform_list = command.contents.split('.')
+            transform_blocks = []
+            i_post_process = -1
+            #  Example:  Suppose:
+            #command.contents = '.rot(30,0,0,1).movecm(0,0,0).rot(45,1,0,0).scalecm(2.0).move(-2,1,0)'
+            #  then
+            #transform_list = ['rot(30,0,0,1)', 'movecm(0,0,0)', 'rot(45,1,0,0)', 'scalecm(2.0)', 'move(-2,1,0)']
+            # Note: the first command 'rot(30,0,0,1)' is carried out now. 
+            # The remaining commands are carried out during post-processing,
+            # (when processing the "ScopeEnd" command.
+            # 
+            # We break up the commands into "blocks" separated by center-
+            # of-mass transformations ('movecm', 'rotcm', or 'scalecm')
+            # 
+            # transform_blocks = ['.rot(30,0,0,1)',
+            #                     '.movecm(0,0,0).rot(45,1,0,0)',
+            #                     '.scalecm(2.0).move(-2,1,0)']
+
+            i = 0
+            while i < len(transform_list):
+                transform_block = ''
+                while i < len(transform_list):
+                    transform = transform_list[i]
+                    i += 1
+                    if transform != '':
+                        transform_block += '.' + transform
+                        transform = transform.split('(')[0]
+                        if ((transform == 'movecm') or
+                            (transform == 'rotcm') or
+                            (transform == 'scalecm')):
+                            break
+                transform_blocks.append(transform_block)
+
+            if len(postprocessing_commands) == 0:
+                # The first block (before movecm, rotcm, or scalecm)
+                # can be executed now by modifying the matrix stack.
+                if isinstance(command, PushRightCommand):
+                    matrix_stack.PushCommandsRight(transform_blocks[0].strip('.'),
+                                                   command.srcloc,
+                                                   which_stack=command.context_node)
+                elif isinstance(command, PushLeftCommand):
+                    matrix_stack.PushCommandsLeft(transform_blocks[0].strip('.'),
+                                                  command.srcloc,
+                                                  which_stack=command.context_node)
+                # Everything else must be saved for later.
+                postprocessing_blocks = transform_blocks[1:]
+            else:
+                # If we already encountered a "movecm" "rotcm" or "scalecm"
+                # then all of the command blocks must be handled during
+                # postprocessing.
+                postprocessing_blocks = transform_blocks
+
+            for transform_block in postprocessing_blocks:
+                assert(isinstance(block, basestring))
+                if isinstance(command, PushRightCommand):
+                    postprocessing_commands.append(PushRightCommand(transform_block,
+                                                                    command.srcloc,
+                                                                    command.context_node))
+                elif isinstance(command, PushLeftCommand):
+                    postprocessing_commands.append(PushLeftCommand(transform_block,
+                                                                   command.srcloc,
+                                                                   command.context_node))
+
+
+        elif isinstance(command, WriteFileCommand):
+
+            # --- Throw away lines containin references to deleted variables:---
+
+            # First: To edit the content of a template, 
+            #        you need to make a deep local copy of it
+            tmpl_list = []
+            for entry in command.tmpl_list:
+                if isinstance(entry, TextBlock):
+                    tmpl_list.append(TextBlock(entry.text, 
+                                               entry.srcloc)) #, entry.srcloc_end))
+                else:
+                    tmpl_list.append(entry)
+
+
+            #     Now throw away lines with deleted variables 
+
+            DeleteLinesWithBadVars(tmpl_list)
+
+            # --- Now render the text ---
+            text = Render(tmpl_list, 
+                          substitute_vars)
+
+            # ---- Coordinates of the atoms, must be rotated 
+            # and translated after rendering.
+            # In addition, other vectors (dipoles, ellipsoid orientations)
+            # must be processed.
+            # This requires us to re-parse the contents of this text
+            # (after it has been rendered), and apply these transformations
+            # before passing them on to the caller.
+            if command.filename == data_atoms:
+                text = TransformAtomText(text, matrix_stack.M)
+
+            files_content[command.filename].append(text)
+
+
+        elif isinstance(command, ScopeBegin):
+
+            if isinstance(command.node, InstanceObj):
+                if ((command.node.children != None) and 
+                    (len(command.node.children) > 0)):
+                    matrix_stack.PushStack(command.node)
+
+            # "command_list" is a long list of commands.
+            # ScopeBegin and ScopeEnd are (usually) used to demarcate/enclose
+            # the commands which are issued for a single class or 
+            # class instance.  _ExecCommands() carries out the commands for 
+            # a single class/instance.  If we reach a ScopeBegin(), 
+            # then recursively process the commands belonging to the child.
+            index = _ExecCommands(command_list,
+                                  index,
+                                  files_content, 
+                                  settings,
+                                  matrix_stack, 
+                                  command.node,
+                                  substitute_vars)
+
+        elif isinstance(command, ScopeEnd):
+            if data_atoms in files_content:
+                for ppcommand in postprocessing_commands:
+                    if data_masses in files_content:
+                        xcm = CalcCM(files_content[data_atoms],
+                                     files_content[data_masses],
+                                     settings)
+                    else:
+                        xcm = CalcCM(files_content[data_atoms])
+                    if isinstance(ppcommand, PushRightCommand):
+                        matrix_stack.PushCommandsRight(ppcommand.contents,
+                                                       ppcommand.srcloc,
+                                                       xcm,
+                                                       which_stack=command.context_node)
+                    elif isinstance(ppcommand, PushLeftCommand):
+                        matrix_stack.PushCommandsLeft(ppcommand.contents,
+                                                      ppcommand.srcloc,
+                                                      xcm,
+                                                      which_stack=command.context_node)
+                    files_content[data_atoms] = \
+                        TransformAtomText(files_content[data_atoms],
+                                          matrix_stack.M)
+
+                for ppcommand in postprocessing_commands:
+                    matrix_stack.Pop(which_stack = command.context_node)
+                    #(same as PopRight())
+
+            if isinstance(command.node, InstanceObj):
+                if ((command.node.children != None) and 
+                    (len(command.node.children) > 0)):
+                    matrix_stack.PopStack()
+
+            # "ScopeEnd"  means we're done with this class/instance.
+            break
+
+        else:
+            assert(False)
+            # no other command types allowed at this point
+
+
+    # After processing the commands in this list,
+    # merge the templates with the callers template list
+    for filename, tmpl_list in files_content.items():
+        global_files_content[filename] += \
+            files_content[filename]
+        
+    return index
+
+
+
+def ExecCommands(commands, 
+                 files_content, 
+                 settings, 
+                 substitute_vars=True):
+
+    matrix_stack = MultiAffineStack()
+
+    index = _ExecCommands(commands,
+                          0,
+                          files_content, 
+                          settings,
+                          matrix_stack, 
+                          None,
+                          substitute_vars)
+    assert(index == len(commands))
+
+
+
+
+def WriteFiles(files_content, suffix='', write_to_stdout=True):
+    for filename, str_list in files_content.items():
+        if filename != None:
+            out_file = None
+            if filename == '':
+                if write_to_stdout:
+                    out_file = sys.stdout
+            else:
+                out_file = open(filename+suffix, 'a')
+            if out_file != None:
+                out_file.write(''.join(str_list))
+                if filename != '':
+                    out_file.close()
+
+
+
+
+if __name__ == "__main__":
+
+    """
+    This is is a "main module" wrapper for invoking lttree.py
+    as a stand alone program.  This program:
+
+    1)reads a ttree file, 
+    2)constructs a tree of class definitions (g_objectdefs)
+    3)constructs a tree of instantiated class objects (g_objects),
+    4)automatically assigns values to the variables,
+    5)and carries out the "write" commands to write the templates a file(s).
+
+    """
+    g_program_name = __file__.split('/')[-1]  # ='lttree.py'
+    g_date_str     = '2014-12-19'
+    g_version_str  = '0.75'
+
+    #######  Main Code Below: #######
+    sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+' ')
+    sys.stderr.write('\n(python version '+str(sys.version)+')\n')
+    if sys.version < '2.6':
+        raise InputError('Error: Alas, you must upgrade to a newer version of python.')
+
+    try:
+
+        #settings = BasicUISettings()
+        #BasicUIParseArgs(sys.argv, settings)
+        settings = LttreeSettings()
+        LttreeParseArgs(sys.argv, settings)
+
+        # Data structures to store the class definitionss and instances
+        g_objectdefs = StaticObj('', None) # The root of the static tree
+                                           # has name '' (equivalent to '/')
+        g_objects    = InstanceObj('', None) # The root of the instance tree
+                                             # has name '' (equivalent to '/')
+
+        # A list of commands to carry out
+        g_static_commands = []
+        g_instance_commands = []
+
+
+        BasicUI(settings,
+                g_objectdefs, 
+                g_objects,
+                g_static_commands,
+                g_instance_commands)
+
+        # Interpret the the commands.  (These are typically write() or
+        # write_once() commands, rendering templates into text.
+        # This step also handles coordinate transformations and delete commands.
+        # Coordinate transformations can be applied to the rendered text
+        # as a post-processing step.
+
+        sys.stderr.write(' done\nbuilding templates...')
+
+        files_content = defaultdict(list)
+
+        ExecCommands(g_static_commands, 
+                     files_content, 
+                     settings, 
+                     False)
+        ExecCommands(g_instance_commands, 
+                     files_content,
+                     settings, 
+                     False)
+
+        # Finally: write the rendered text to actual files.
+
+        # Erase the files that will be written to:
+        sys.stderr.write(' done\nwriting templates...')
+        EraseTemplateFiles(g_static_commands)
+        EraseTemplateFiles(g_instance_commands)
+
+        # Write the files as templates 
+        # (with the original variable names present)
+        WriteFiles(files_content, suffix=".template", write_to_stdout=False)
+
+        # Write the files with the variables substituted by values
+        sys.stderr.write(' done\nbuilding and rendering templates...')
+        files_content = defaultdict(list)
+        ExecCommands(g_static_commands, files_content, settings, True)
+        ExecCommands(g_instance_commands, files_content, settings, True)
+        sys.stderr.write(' done\nwriting rendered templates...\n')
+        WriteFiles(files_content)
+        sys.stderr.write(' done\n')
+
+        # Step 11: Now write the variable bindings/assignments table.
+        # Now write the variable bindings/assignments table.
+        sys.stderr.write('writing \"ttree_assignments.txt\" file...')
+        open('ttree_assignments.txt', 'w').close() # <-- erase previous version.
+        WriteVarBindingsFile(g_objectdefs)
+        WriteVarBindingsFile(g_objects)
+        sys.stderr.write(' done\n')
+
+    except (ValueError, InputError) as err:
+        sys.stderr.write('\n\n'+str(err)+'\n')
+        sys.exit(-1)
+
diff --git a/tools/moltemplate/src/lttree_check.py b/tools/moltemplate/src/lttree_check.py
new file mode 100755
index 0000000000..ad4625eedd
--- /dev/null
+++ b/tools/moltemplate/src/lttree_check.py
@@ -0,0 +1,2211 @@
+#!/usr/bin/env python
+
+# Author: Andrew Jewett (jewett.aij at g mail)
+#         http://www.chem.ucsb.edu/~sheagroup
+# License: 3-clause BSD License  (See LICENSE.TXT)
+# Copyright (c) 2011, Regents of the University of California
+# All rights reserved.
+
+"""
+lttree_check.py
+
+The original template file format supports any variable types or file names.
+However if you plan to process template files using lttree.py to create
+LAMMPS-readable input/data files, then variables and file names obey certain 
+naming conventions.  This code attempts to insure these conventions are obeyed
+and to make sure that necessary variables are defined.
+
+ -- This code checks static variables (@) and basic LAMMPS syntax --
+
+This program makes an attempt to check that the variables and file names
+which appear in an "lttree" file are not mispelled (or miscapitlised).
+
+It also attempts to check that LAMMPS syntax conventions are obeyed.
+(It checks that the appropriate type of variable is located in each column).
+
+It also attempts to check that all of the needed coeffs are defined.
+
+ -- This code does NOT check instance variables ($) --
+
+This code does not check to make sure that all references to instance variables
+(such as $atom, $bond, $angle, $dihedral, $improper or $mol variables) are valid
+This means a user's input script command (like the "group" command) could refer
+to an $atom or $mol which was never defined, and this code would not detect it.
+(Why: Checking for instance variables requires building the entire instance tree
+ and checking references uses up additional memory after that. I do not do this
+ because memory is often very scarce after building the instance tree.)
+Instead, we could check for these kinds of errors when post-processing of
+the files generated by lttree.py or moltemplate.sh.
+
+ -- This is not the pretiest code I've ever written. --
+
+"""
+
+
+import sys
+#from ttree import *
+from lttree_styles import *
+from lttree import *
+from ttree_lex import InputError
+
+if sys.version < '2.6':
+    raise InputError('Error: Alas, you must upgrade to a newer version of python.')
+
+
+#g_no_check_msg = \
+#  "(If this error message is wrong, and/or you would like to continue anyway,\n"+\
+#  "try running moltemplate again using the \"-nocheck\" command-line-argument.)\n"
+
+g_no_check_msg = \
+  '(To continue anyway, run moltemplate using the \"-nocheck\" argument.)\n'
+
+
+
+
+def CheckCommonVarNames(prefix, descr_str, suffix, srcloc):
+    """ Check the name of variables in a lttree-file to confirm 
+        that they follow the conventions used by lttree.  
+        Almost any variable/category name is permitted, except for 
+        names which closely match those reserved by lttree. 
+
+    """
+
+    cat_name, cat_ptkns, leaf_ptkns = \
+        DescrToCatLeafPtkns(descr_str,
+                            srcloc)
+
+    if (cat_name.lower()=='mol'):
+        if (cat_name != 'mol'):
+              raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                               'Variable category: \"'+cat_name+'\" does not match, yet overlaps\n'+
+                               'closely with a reserved lttree variable category.\n'
+                               'Perhaps you meant \"mol\"?')
+
+    elif (cat_name.lower()=='group'):
+        if (cat_name != 'group'):
+              raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                               'Variable category: \"'+cat_name+'\" does not match, yet overlaps\n'+
+                               'closely with a reserved lttree variable category.\n'
+                               'Perhaps you meant \"group\"?')
+    elif (cat_name.lower()=='fix'):
+        if (cat_name != 'fix'):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'Variable category: \"'+cat_name+'\" does not match, yet overlaps\n'+
+                             'closely with a reserved lttree variable category.\n'
+                             'Use \"fix\" instead.')
+    elif (cat_name.lower()=='atom'):
+        if (cat_name != 'atom'):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'Illegal lttree variable category: \"'+cat_name+'\"\n'+
+                             'Use \"atom\" instead.')
+    elif (cat_name.lower()=='bond'):
+        if (cat_name != 'bond'):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'Variable category: \"'+cat_name+'\" does not match, yet overlaps\n'+
+                             'closely with a reserved lttree variable category.\n'
+                             'Use \"bond\" instead.')
+    elif (cat_name.lower()=='angle'):
+        if (cat_name != 'angle'):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'Variable category: \"'+cat_name+'\" does not match, yet overlaps\n'+
+                             'closely with a reserved lttree variable category.\n'
+                             'Use \"angle\" instead.')
+    elif (cat_name.lower()=='dihedral'):
+        if (cat_name != 'dihedral'):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'Variable category: \"'+cat_name+'\" does not match, yet overlaps\n'+
+                             'closely with a reserved lttree variable category.\n'
+                             'Use \"dihedral\" instead.')
+    elif (cat_name.lower()=='improper'):
+        if (cat_name != 'improper'):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'Variable category: \"'+cat_name+'\" does not match, yet overlaps\n'+
+                             'closely with a reserved lttree variable category.\n'
+                             'Use \"improper\" instead.')
+    else:
+        sys.stderr.write('-----------------------------------------------------\n'+
+                         'WARNING: in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                         '  Unrecognised template variable category: \"'+cat_name+'\"\n'+
+                         '-----------------------------------------------------\n')
+
+
+
+
+
+
+def CheckDataFileNames(filename,
+                       srcloc,
+                       write_command,
+                       fnames_found):
+    N_data_prefix = len(data_prefix)
+    #data_prefix_no_space = data_prefix.rstrip()
+    N_data_prefix_no_space = len(data_prefix)
+
+    section_name = filename[N_data_prefix:]
+
+    if ((section_name.lower() == 'atom') or
+        (section_name.lower() == 'atoms')):
+        if (filename != data_atoms):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'Output file name (\"'+filename+'\") does not match,\n'
+                             'yet overlaps closely with reserved lttree-file name.\n'
+                             'Perhaps you meant \"'+data_atoms+'\"?')
+
+        elif (write_command == 'write_once'):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
+                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
+                             'You should probably use write(\"'+filename+'\") instead.\n')
+
+
+    elif ((section_name.lower() == 'velocities') or
+          (section_name.lower() == 'velocity')):
+        if (filename != data_velocities):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'Output file name (\"'+filename+'\") does not match,\n'
+                             'yet overlaps closely with reserved lttree-file name.\n'
+                             'Perhaps you meant \"'+data_velocities+'\"?')
+        elif (write_command == 'write_once'):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
+                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
+                             'You should probably use write(\"'+filename+'\") instead.\n')
+
+
+    elif ((section_name.lower() == 'mass') or 
+          (section_name.lower() == 'masses')):
+        if (filename != data_masses):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'Output file name (\"'+filename+'\") does not match,\n'
+                             'yet overlaps closely with reserved lttree-file name.\n'
+                             'Perhaps you meant \"'+data_masses+'\"?')
+        elif (write_command != 'write_once'):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
+                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
+                             'You should probably use write_once(\"'+filename+'\") instead.\n')
+
+    elif ((section_name.lower() == 'ellipsoids') or 
+          (section_name.lower() == 'ellipsoid') or 
+          (section_name.lower() == 'elipsoids') or 
+          (section_name.lower() == 'elipsoid')):
+        if (filename != data_ellipsoids):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'Output file name (\"'+filename+'\") does not match,\n'
+                             'yet overlaps closely with reserved lttree-file name.\n'
+                             'Perhaps you meant \"'+data_ellipsoids+'\"?')
+        elif (write_command == 'write_once'):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
+                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
+                             'You should probably use write(\"'+filename+'\") instead.\n')
+
+    elif ((section_name.lower() == 'triangle') or 
+          (section_name.lower() == 'triangles')):
+        if (filename != data_triangles):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'Output file name (\"'+filename+'\") does not match,\n'
+                             'yet overlaps closely with reserved lttree-file name.\n'
+                             'Perhaps you meant \"'+data_triangles+'\"?')
+        elif (write_command == 'write_once'):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
+                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
+                             'You should probably use write(\"'+filename+'\") instead.\n')
+
+    elif ((section_name.lower() == 'line') or 
+          (section_name.lower() == 'lines')):
+        if (filename != data_lines):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'Output file name (\"'+filename+'\") does not match,\n'
+                             'yet overlaps closely with reserved lttree-file name.\n'
+                             'Perhaps you meant \"'+data_lines+'\"?')
+        elif (write_command == 'write_once'):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
+                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
+                             'You should probably use write(\"'+filename+'\") instead.\n')
+
+    elif ((section_name.lower().find('pair coef') == 0) or
+          (section_name.lower().find('pair_coef') == 0) or
+          (section_name.lower().find('paircoef') == 0) or
+          (section_name.lower().find('pair by type') == 0) or
+          (section_name.lower().find('pair bytype') == 0) or
+          (section_name.lower().find('pair_by_type') == 0) or
+          (section_name.lower().find('pair_bytype') == 0) or
+          (section_name.lower().find('pairbytype') == 0)):
+        if (filename != data_pair_coeffs):
+            err_msg = 'Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+\
+                      'Output file name (\"'+filename+'\") does not match,\n'+\
+                      'yet overlaps closely with reserved lttree-file name.\n'+\
+                      'Perhaps you meant \"'+data_pair_coeffs+'\"?'
+            if ((section_name.lower().find('by type') != -1) or
+                (section_name.lower().find('by_type') != -1) or
+                (section_name.lower().find('bytype') != -1)):
+                err_msg += '\n    (Note: "pair" parameters are always assigned by type.\n'+\
+                           '     There\'s no need to specify \"by type\")'
+            raise InputError(err_msg)
+        elif (write_command != 'write_once'):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
+                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
+                             'You should probably use write_once(\"'+filename+'\") instead.\n')
+
+    elif ((section_name.lower().find('bond coef') == 0) or
+          (section_name.lower().find('bond_coef') == 0) or
+          (section_name.lower().find('bondcoef') == 0)):
+        if (filename != data_bond_coeffs):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'Output file name (\"'+filename+'\") does not match,\n'
+                             'yet overlaps closely with reserved lttree-file name.\n'
+                             'Perhaps you meant \"'+data_bond_coeffs+'\"?')
+        elif (write_command != 'write_once'):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
+                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
+                             'You should probably use write_once(\"'+filename+'\") instead.\n')
+
+    elif ((section_name.lower().find('angle coef') == 0) or
+          (section_name.lower().find('angle_coef') == 0) or
+          (section_name.lower().find('anglecoef') == 0)):
+        if (filename != data_angle_coeffs):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'Output file name (\"'+filename+'\") does not match,\n'
+                             'yet overlaps closely with reserved lttree-file name.\n'
+                             'Perhaps you meant \"'+data_angle_coeffs+'\"?')
+        elif (write_command != 'write_once'):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
+                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
+                             'You should probably use write_once(\"'+filename+'\") instead.\n')
+
+    elif ((section_name.lower().find('dihedral coef') == 0) or
+          (section_name.lower().find('dihedral_coef') == 0) or
+          (section_name.lower().find('dihedralcoef') == 0)):
+        if (filename != data_dihedral_coeffs):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'Output file name (\"'+filename+'\") does not match,\n'
+                             'yet overlaps closely with reserved lttree-file name.\n'
+                             'Perhaps you meant \"'+data_dihedral_coeffs+'\"?')
+        elif (write_command != 'write_once'):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
+                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
+                             'You should probably use write_once(\"'+filename+'\") instead.\n')
+
+    elif ((section_name.lower().find('improper coef') == 0) or
+          (section_name.lower().find('improper_coef') == 0) or
+          (section_name.lower().find('impropercoef') == 0)):
+        if (filename != data_improper_coeffs):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'Output file name (\"'+filename+'\") does not match,\n'
+                             'yet overlaps closely with reserved lttree-file name.\n'
+                             'Perhaps you meant \"'+data_improper_coeffs+'\"?')
+        elif (write_command != 'write_once'):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
+                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
+                             'You should probably use write_once(\"'+filename+'\") instead.\n')
+
+
+    # -- class2 data sections --
+    elif ((section_name.lower().find('bondbond coef') == 0) or
+          (section_name.lower().find('bondbond_coef') == 0) or
+          (section_name.lower().find('bondbondcoef') == 0)):
+        if (filename != data_bondbond_coeffs):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'Output file name (\"'+filename+'\") does not match,\n'
+                             'yet overlaps closely with reserved lttree-file name.\n'
+                             'Perhaps you meant \"'+data_bondbond_coeffs+'\"?')
+        elif (write_command != 'write_once'):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
+                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
+                             'You should probably use write_once(\"'+filename+'\") instead.\n')
+
+    elif ((section_name.lower().find('bondangle coef') == 0) or
+          (section_name.lower().find('bondangle_coef') == 0) or
+          (section_name.lower().find('bondanglecoef') == 0)):
+        if (filename != data_bondangle_coeffs):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'Output file name (\"'+filename+'\") does not match,\n'
+                             'yet overlaps closely with reserved lttree-file name.\n'
+                             'Perhaps you meant \"'+data_bondangle_coeffs+'\"?')
+        elif (write_command != 'write_once'):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
+                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
+                             'You should probably use write_once(\"'+filename+'\") instead.\n')
+
+    elif ((section_name.lower().find('middlebondtorsion coef') == 0) or
+          (section_name.lower().find('middlebondtorsion_coef') == 0) or
+          (section_name.lower().find('middlebondtorsioncoef') == 0) or
+          (section_name.lower().find('middlebondtorision coef') == 0) or
+          (section_name.lower().find('middlebondtorision_coef') == 0) or
+          (section_name.lower().find('middlebondtorisioncoef') == 0)):
+        if (filename != data_middlebondtorsion_coeffs):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'Output file name (\"'+filename+'\") does not match,\n'
+                             'yet overlaps closely with reserved lttree-file name.\n'
+                             'Perhaps you meant \"'+data_middlebondtorsion_coeffs+'\"?')
+        elif (write_command != 'write_once'):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
+                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
+                             'You should probably use write_once(\"'+filename+'\") instead.\n')
+
+    elif ((section_name.lower().find('endbondtorsion coef') == 0) or
+          (section_name.lower().find('endbondtorsion_coef') == 0) or
+          (section_name.lower().find('endbondtorsioncoef') == 0) or
+          (section_name.lower().find('endbondtorision coef') == 0) or
+          (section_name.lower().find('endbondtorision_coef') == 0) or
+          (section_name.lower().find('endbondtorisioncoef') == 0)):
+        if (filename != data_endbondtorsion_coeffs):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'Output file name (\"'+filename+'\") does not match,\n'
+                             'yet overlaps closely with reserved lttree-file name.\n'
+                             'Perhaps you meant \"'+data_endbondtorsion_coeffs+'\"?')
+        elif (write_command != 'write_once'):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
+                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
+                             'You should probably use write_once(\"'+filename+'\") instead.\n')
+
+    elif ((section_name.lower().find('angletorsion coef') == 0) or
+          (section_name.lower().find('angletorsion_coef') == 0) or
+          (section_name.lower().find('angletorsioncoef') == 0) or
+          (section_name.lower().find('angletorision coef') == 0) or
+          (section_name.lower().find('angletorision_coef') == 0) or
+          (section_name.lower().find('angletorisioncoef') == 0)):
+        if (filename != data_angletorsion_coeffs):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'Output file name (\"'+filename+'\") does not match,\n'
+                             'yet overlaps closely with reserved lttree-file name.\n'
+                             'Perhaps you meant \"'+data_angletorsion_coeffs+'\"?')
+        elif (write_command != 'write_once'):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
+                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
+                             'You should probably use write_once(\"'+filename+'\") instead.\n')
+
+    elif ((section_name.lower().find('angleangletorsion coef') == 0) or
+          (section_name.lower().find('angleangletorsion_coef') == 0) or
+          (section_name.lower().find('angleangletorsioncoef') == 0) or
+          (section_name.lower().find('angleangletorision coef') == 0) or
+          (section_name.lower().find('angleangletorision_coef') == 0) or
+          (section_name.lower().find('angleangletorisioncoef') == 0)):
+        if (filename != data_angleangletorsion_coeffs):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'Output file name (\"'+filename+'\") does not match,\n'
+                             'yet overlaps closely with reserved lttree-file name.\n'
+                             'Perhaps you meant \"'+data_angleangletorsion_coeffs+'\"?')
+        elif (write_command != 'write_once'):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
+                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
+                             'You should probably use write_once(\"'+filename+'\") instead.\n')
+
+    elif ((section_name.lower().find('bondbond13 coef') == 0) or
+          (section_name.lower().find('bondbond13_coef') == 0) or
+          (section_name.lower().find('bondbond13coef') == 0)):
+        if (filename != data_bondbond13_coeffs):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'Output file name (\"'+filename+'\") does not match,\n'
+                             'yet overlaps closely with reserved lttree-file name.\n'
+                             'Perhaps you meant \"'+data_bondbond13_coeffs+'\"?')
+        elif (write_command != 'write_once'):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
+                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
+                             'You should probably use write_once(\"'+filename+'\") instead.\n')
+
+    elif ((section_name.lower().find('angleangle coef') == 0) or
+          (section_name.lower().find('angleangle_coef') == 0) or
+          (section_name.lower().find('angleanglecoef') == 0)):
+        if (filename != data_angleangle_coeffs):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'Output file name (\"'+filename+'\") does not match,\n'
+                             'yet overlaps closely with reserved lttree-file name.\n'
+                             'Perhaps you meant \"'+data_angleangle_coeffs+'\"?')
+        elif (write_command != 'write_once'):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
+                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
+                             'You should probably use write_once(\"'+filename+'\") instead.\n')
+
+
+    elif ((section_name.lower() == 'bonds by type') or
+          (section_name.lower() == 'bonds bytype') or          
+          (section_name.lower() == 'bonds_by_type') or
+          (section_name.lower() == 'bonds_bytype') or
+          (section_name.lower() == 'bondsbytype') or
+          (section_name.lower() == 'bond by type') or
+          (section_name.lower() == 'bond bytype') or          
+          (section_name.lower() == 'bond_by_type') or
+          (section_name.lower() == 'bond_bytype') or
+          (section_name.lower() == 'bondbytype')):
+        if (filename != data_bonds_by_type):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'Output file name (\"'+filename+'\") does not match,\n'
+                             'yet overlaps closely with reserved lttree-file name.\n'
+                             'Perhaps you meant \"'+data_bonds_by_type+'\"?')
+        elif (write_command != 'write_once'):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
+                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
+                             'You should probably use write_once(\"'+filename+'\") instead.\n')
+
+
+
+    elif ((section_name.lower() == 'angles by type') or
+          (section_name.lower() == 'angles bytype') or          
+          (section_name.lower() == 'angles_by_type') or
+          (section_name.lower() == 'angles_bytype') or
+          (section_name.lower() == 'anglesbytype') or
+          (section_name.lower() == 'angle by type') or
+          (section_name.lower() == 'angle bytype') or          
+          (section_name.lower() == 'angle_by_type') or
+          (section_name.lower() == 'angle_bytype') or
+          (section_name.lower() == 'anglebytype')):
+        if (filename != data_angles_by_type):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'Output file name (\"'+filename+'\") does not match,\n'
+                             'yet overlaps closely with reserved lttree-file name.\n'
+                             'Perhaps you meant \"'+data_angles_by_type+'\"?')
+        elif (write_command != 'write_once'):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
+                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
+                             'You should probably use write_once(\"'+filename+'\") instead.\n')
+
+    elif ((section_name.lower() == 'dihedrals by type') or
+          (section_name.lower() == 'dihedrals bytype') or          
+          (section_name.lower() == 'dihedrals_by_type') or
+          (section_name.lower() == 'dihedrals_bytype') or
+          (section_name.lower() == 'dihedralsbytype') or
+          (section_name.lower() == 'dihedral by type') or
+          (section_name.lower() == 'dihedral bytype') or          
+          (section_name.lower() == 'dihedral_by_type') or
+          (section_name.lower() == 'dihedral_bytype') or
+          (section_name.lower() == 'dihedralbytype')):
+        if (filename != data_dihedrals_by_type):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'Output file name (\"'+filename+'\") does not match,\n'
+                             'yet overlaps closely with reserved lttree-file name.\n'
+                             'Perhaps you meant \"'+data_dihedrals_by_type+'\"?')
+        elif (write_command != 'write_once'):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
+                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
+                             'You should probably use write_once(\"'+filename+'\") instead.\n')
+
+    elif ((section_name.lower() == 'impropers by type') or
+          (section_name.lower() == 'impropers bytype') or          
+          (section_name.lower() == 'impropers_by_type') or
+          (section_name.lower() == 'impropers_bytype') or
+          (section_name.lower() == 'impropersbytype') or
+          (section_name.lower() == 'improper by type') or
+          (section_name.lower() == 'improper bytype') or          
+          (section_name.lower() == 'improper_by_type') or
+          (section_name.lower() == 'improper_bytype') or
+          (section_name.lower() == 'improperbytype')):
+        if (filename != data_impropers_by_type):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'Output file name (\"'+filename+'\") does not match,\n'
+                             'yet overlaps closely with reserved lttree-file name.\n'
+                             'Perhaps you meant \"'+data_impropers_by_type+'\"?')
+        elif (write_command != 'write_once'):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
+                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
+                             'You should probably use write_once(\"'+filename+'\") instead.\n')
+
+
+
+
+    elif ((section_name.lower() == 'bonds') or
+          (section_name.lower() == 'bond')):
+        if (filename != data_bonds):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'Output file name (\"'+filename+'\") does not match,\n'
+                             'yet overlaps closely with reserved lttree-file name.\n'
+                             'Perhaps you meant \"'+data_bonds+'\"?')
+        elif (write_command == 'write_once'):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
+                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
+                             'You should probably use write(\"'+filename+'\") instead.\n')
+
+    elif ((section_name.lower().find('bond list') == 0) or
+          (section_name.lower().find('bonds list') == 0) or
+          (section_name.lower().find('bond_list') == 0) or
+          (section_name.lower().find('bonds_list') == 0)):
+        if (filename != data_bond_list):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'Output file name (\"'+filename+'\") does not match,\n'
+                             'yet overlaps closely with reserved lttree-file name.\n'
+                             'Perhaps you meant \"'+data_bonds_by_type+'\"?')
+        elif (write_command != 'write'):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
+                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
+                             'You should probably use write(\"'+filename+'\") instead.\n')
+
+
+    elif ((section_name.lower() == 'angles') or
+          (section_name.lower() == 'angle')):
+        if (filename != data_angles):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'Output file name (\"'+filename+'\") does not match,\n'
+                             'yet overlaps closely with reserved lttree-file name.\n'
+                             'Perhaps you meant \"'+data_angles+'\"?')
+        elif (write_command == 'write_once'):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
+                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
+                             'You should probably use write(\"'+filename+'\") instead.\n')
+
+    elif ((section_name.lower() == 'dihedrals') or
+          (section_name.lower() == 'dihedral')):
+        if (filename != data_dihedrals):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'Output file name (\"'+filename+'\") does not match,\n'
+                             'yet overlaps closely with reserved lttree-file name.\n'
+                             'Perhaps you meant \"'+data_dihedrals+'\"?')
+        elif (write_command == 'write_once'):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
+                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
+                             'You should probably use write(\"'+filename+'\") instead.\n')
+
+    elif ((section_name.lower() == 'impropers') or
+          (section_name.lower() == 'improper')):
+        if (filename != data_impropers):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'Output file name (\"'+filename+'\") does not match,\n'
+                             'yet overlaps closely with reserved lttree-file name.\n'
+                             'Perhaps you meant \"'+data_impropers+'\"?')
+        elif (write_command == 'write_once'):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
+                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
+                             'You should probably use write(\"'+filename+'\") instead.\n')
+
+    elif ((section_name.lower() == 'box boundaries') or
+          (section_name.lower() == 'box boundary') or
+          (section_name.lower() == 'boundaries') or
+          (section_name.lower() == 'boundary') or
+          (section_name.lower() == 'boundary conditions') or
+          (section_name.lower() == 'periodic boundaries') or
+          (section_name.lower() == 'periodic boundary conditions') or
+          (section_name.lower() == 'periodic_boundaries') or
+          (section_name.lower() == 'periodic_boundary_conditions') or
+          (section_name.lower() == 'pbc')):
+        if ((filename != data_boundary) and
+            (filename != data_pbc)):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'Output file name (\"'+filename+'\") does not match,\n'
+                             'yet overlaps closely with reserved lttree-file name.\n'
+                             'Perhaps you meant \"'+data_boundary+'\"?\n'
+                             '(Specify periodic boundary conditions this way.)')
+        elif (write_command != 'write_once'):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
+                             'want to use the '+write_command+'() command with \"'+filename+'\".\n'
+                             'You should probably use write_once(\"'+filename+'\") instead.\n')
+        elif (filename == data_pbc):
+            sys.stderr.write('WARNING: write_once(\"'+data_pbc+'\") is depreciated.\n'
+                             '     Use write_once(\"'+data_boundary+'\") instead.\n')
+
+
+
+
+def CheckCommonFileNames(filename,
+                         srcloc,
+                         write_command,
+                         filenames_found):
+    """ 
+    Check the write() or write_once() statements in a 
+    lttree-file to make sure that the files being written 
+    follow the conventions used by lttree.  
+    Almost any file name is permitted, except for file names 
+    which closely match those reserved by lttree. 
+
+    """
+
+    filenames_found.add(filename)
+
+    N_data_prefix = len(data_prefix)
+    #data_prefix_no_space = data_prefix.rstrip()
+    N_data_prefix_no_space = len(data_prefix_no_space)
+
+    if ((filename[:N_data_prefix].lower() == data_prefix.lower()) and
+        (filename[:N_data_prefix] != data_prefix)):
+        raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                         'The beginning of output file (\"'+filename+'\")\n'
+                         'does not match yet overlaps closely with a reserved lttree-file name prefix.\n'
+                         '(\"'+data_prefix+'\").  Perhaps you meant \"'+data_prefix+filename[N_data_prefix:]+'\"?')
+
+    # check did they forget the space?
+    if (filename[:N_data_prefix_no_space] == data_prefix_no_space):
+        if (filename[:N_data_prefix] == data_prefix):
+
+            CheckDataFileNames(filename,
+                               srcloc,
+                               write_command,
+                               filenames_found)
+
+        else:
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'The beginning of output file (\"'+filename+'\")\n'
+                             'does not match yet overlaps closely with a reserved lttree-file name prefix.\n'
+                             '(\"'+data_prefix+'\").  Perhaps you meant \"'+data_prefix+filename[N_data_prefix_no_space:]+'\"?')
+
+
+    elif ((filename.lower() == 'box boundaries') or
+          (filename.lower() == 'box boundary') or
+          (filename.lower() == 'boundaries') or
+          (filename.lower() == 'boundary') or
+          (filename.lower() == 'boundary conditions') or
+          (filename.lower() == 'periodic boundaries') or
+          (filename.lower() == 'periodic boundary conditions') or
+          (filename.lower() == 'periodic_boundaries') or
+          (filename.lower() == 'periodic_boundary_conditions') or
+          (filename.lower() == 'pbc')):
+        # In that case (for one thing) they forgot the data_prefix
+        raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                         'Output file name (\"'+filename+'\") does not match,\n'
+                         'yet overlaps closely with reserved lttree-file name.\n'
+                         'Perhaps you meant \"'+data_boundary+'\"?\n'
+                         '(Specify periodic boundary conditions this way.)')
+
+
+
+    elif ((filename.lower() == 'init') or
+          (filename.lower() == 'in init') or
+          (filename.lower() == 'ininit') or
+          (filename.lower() == 'initialize') or
+          (filename.lower() == 'in initialize') or
+          (filename.lower() == 'ininitialize')):
+        if (filename != in_init):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'Output file name (\"'+filename+'\") does not match,\n'
+                             'yet overlaps closely with reserved lttree-file name.\n'
+                             'Perhaps you meant \"'+in_init+'\"?')
+        #elif (write_command != 'write_once'):
+        #    raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+        #                     'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
+        #                     'want to use the '+write_command+'() command with \"'+filename+'\".\n'
+        #                     'You should probably use write_once(\"'+filename+'\") instead.\n')
+
+    elif ((filename.lower() == 'settings') or
+          (filename.lower() == 'in settings') or
+          (filename.lower() == 'insettings')):
+
+        if (filename != in_settings):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'Output file name (\"'+filename+'\") does not match,\n'
+                             'yet overlaps closely with reserved lttree-file name.\n'
+                             'Perhaps you meant \"'+in_settings+'\"?')
+
+    elif ((filename.lower() == 'set_coords') or
+          (filename.lower() == 'set coords') or
+          (filename.lower() == 'setcoords') or
+          (filename.lower() == 'in set_coords') or
+          (filename.lower() == 'in set coords') or
+          (filename.lower() == 'in setcoords')):
+        if (filename != in_set_coords):
+            raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
+                             'Output file name (\"'+filename+'\") does not match,\n'
+                             'yet overlaps closely with reserved lttree-file name.\n'
+                             'Perhaps you meant \"'+in_set_coords+'\"?')
+
+
+
+
+
+
+
+def CheckSyntaxCheap(lex):
+
+    """ Parse() builds a static tree of StaticObjs by parsing text file.
+    -The "lex" argument is afile or input stream which has been converted 
+     to a "TemplateLexer" object (similar to the python's built-in shlex lexer).
+    """
+
+    fnames_found = set([])
+    prematurely_read_token = None
+
+    while True:
+
+        if prematurely_read_token == None:
+            command = lex.get_token()
+        else:
+            command = prematurely_read_token
+        prematurely_read_token = None
+
+        #print('Parse(): token = \"'+command+'\", '+lex.error_leader())
+
+        if command == lex.eof:
+            #print('Parse(): EOF encountered\n')
+            break
+
+        if ((command == 'write') or (command == 'write_once')):
+            open_paren  = lex.get_token()
+
+            #print('Parse():     open_paren=\"'+open_paren+'\"')
+
+            if open_paren=='{': 
+                # ..then the user neglected to specify the "filename" file-name
+                # argument.  In that case, supply the default, ''.
+                # (which is shorthand for the standard out in this case)
+                open_curly = open_paren[0]
+                open_paren  = ''
+                close_paren = ''
+                filename   = ''
+                srcloc  = lex.GetSrcLoc()
+            else:
+                filename   = lex.get_token()
+                if filename == ')':
+                    filename == ''
+                    close_paren = ')'
+                else:
+                    close_paren = lex.get_token()
+                open_curly  = lex.get_token()
+                srcloc      = lex.GetSrcLoc()
+
+            if ((open_curly != '{') or 
+                ((open_paren == '')  and (close_paren != '')) or
+                ((open_paren == '(') and (close_paren != ')'))):
+                raise InputError('Error: in '+lex.error_leader()+'\n\n'
+                                 'Syntax error at beginning of '+command+' command.')
+
+            filename = RemoveOuterQuotes(filename, lex.quotes)
+            # The previous line is similar to:
+            #filename = filename.strip(lex.quotes)
+
+
+            CheckCommonFileNames(filename, lex.GetSrcLoc(), command, fnames_found)
+
+
+            tmpl_contents = lex.ReadTemplate()
+            StaticObj.CleanupReadTemplate(tmpl_contents, lex)
+
+
+            for entry in tmpl_contents:
+                if (type(entry) is VarRef):
+
+                    CheckCommonVarNames(entry.prefix,
+                                        entry.descr_str, 
+                                        entry.suffix,
+                                        entry.srcloc)
+
+
+    #if (data_velocities not in fnames_found):
+    #    sys.stderr.write('-------------------------------------------------\n'
+    #                     'WARNING: \"'+data_velocities+'\" file not found\n'
+    #                     '-------------------------------------------------\n')
+    #if (data_pair_coeffs not in fnames_found):
+    #    sys.stderr.write('-------------------------------------------------\n'
+    #                     'WARNING: \"'+data_pair_coeffs+'\" file not found\n'
+    #                     '-------------------------------------------------\n')
+    if (data_atoms not in fnames_found):
+        sys.stderr.write('WARNING: \"'+data_atoms+'\" file not found\n')
+    if (data_masses not in fnames_found):
+        sys.stderr.write('WARNING: \"'+data_masses+'\" file not found\n')
+    #if (data_bonds not in fnames_found):
+    #    sys.stderr.write('--------------------------------------------------\n'
+    #                     'WARNING: \"'+data_bonds+'\" file not found\n'
+    #                     '--------------------------------------------------\n')
+    #if (data_angles not in fnames_found):
+    #    sys.stderr.write('--------------------------------------------------\n'
+    #                     'WARNING: \"'+data_angles+'\" file not found\n'
+    #                     '--------------------------------------------------\n')
+    #if (data_dihedrals not in fnames_found):
+    #    sys.stderr.write('--------------------------------------------------\n'
+    #                     'WARNING: \"'+data_dihedrals+'\" file not found\n'
+    #                     '--------------------------------------------------\n')
+    #if (data_impropers not in fnames_found):
+    #    sys.stderr.write('--------------------------------------------------\n'
+    #                     'WARNING: \"'+data_impropers+'\" file not found\n'
+    #                     '--------------------------------------------------\n')
+    #if (data_bond_coeffs not in fnames_found):
+    #    sys.stderr.write('--------------------------------------------------\n'
+    #                     'WARNING: \"'+data_bond_coeffs+'\" file not found\n'
+    #                     '--------------------------------------------------\n')
+    #if (data_angle_coeffs not in fnames_found):
+    #    sys.stderr.write('--------------------------------------------------\n'
+    #                     'WARNING: \"'+data_angle_coeffs+'\" file not found\n'
+    #                     '--------------------------------------------------\n')
+    #if (data_dihedral_coeffs not in fnames_found):
+    #    sys.stderr.write('--------------------------------------------------\n'
+    #                     'WARNING: \"'+data_dihedral_coeffs+'\" file not found\n'
+    #                     '--------------------------------------------------\n')
+    #if (data_improper_coeffs not in fnames_found):
+    #    sys.stderr.write('--------------------------------------------------\n'
+    #                     'WARNING: \"'+data_imrpoper_coeffs+'\" file not found\n'
+    #                     '--------------------------------------------------\n')
+    if (in_init not in fnames_found):
+        sys.stderr.write('WARNING: \"'+in_init+'\" file not found\n')
+    
+    if (in_settings not in fnames_found):
+        sys.stderr.write('WARNING: \"'+in_settings+'\" file not found\n')
+
+
+
+
+
+def CheckSyntaxStatic(context_node, 
+                      root_node, 
+                      atom_column_names,
+                      data_pair_coeffs_defined,
+                      data_bond_coeffs_defined,
+                      data_angle_coeffs_defined,
+                      data_dihedral_coeffs_defined,
+                      data_improper_coeffs_defined,
+                      in_pair_coeffs_defined,
+                      in_bond_coeffs_defined,
+                      in_angle_coeffs_defined,
+                      in_dihedral_coeffs_defined,
+                      in_improper_coeffs_defined,
+                      search_instance_commands):
+
+    if search_instance_commands:
+        assert(isinstance(context_node, StaticObj))
+        commands = context_node.instance_commands
+    else:
+        # Note: Leaf nodes contain no commands, so skip them
+        if (not hasattr(context_node, 'commands')):
+            return
+        # Otherwise process their commands
+        commands = context_node.commands
+
+    for command in commands:
+        if isinstance(command, WriteFileCommand):
+
+            filename = command.filename
+
+            if filename == None:  # (The "create_var" command causes this)
+                pass
+            elif (filename.find(in_prefix) == 0): #if filename begins with "In "
+                CheckInFileSyntax(command.tmpl_list,
+                                  root_node,
+                                  in_pair_coeffs_defined,
+                                  in_bond_coeffs_defined,
+                                  in_angle_coeffs_defined,
+                                  in_dihedral_coeffs_defined,
+                                  in_improper_coeffs_defined)
+
+            elif filename == 'Data Atoms':
+                table = TableFromTemplate(command.tmpl_list,
+                                          [[' ', '\t', '\r'], '\n'],
+                                          [True, False])
+                for i in range(0, len(table)):
+
+                    assert(hasattr(table[i], '__len__'))
+                    if len(table[i]) == 0:
+                        pass # skip blank lines
+                    elif ((len(table[i]) > 1) and
+                        isinstance(table[i][0], TextBlock) and
+                        (len(table[i][0].text) > 0) and
+                        (table[i][0].text == '#')):
+                        pass # skip comment lines
+                    else:
+                        syntax_err = False
+
+                        if len(table[i]) < len(atom_column_names):
+                            syntax_err = True
+                        else:
+                            syntax_err = False
+                            for j in range(0, len(atom_column_names)):
+                                if ((atom_column_names[j].lower() == 'atom-id') and
+                                    (not ((j < len(table[i])) and
+                                          isinstance(table[i][j], VarRef) and
+                                          (table[i][j].prefix in ('$','${')) and
+                                          (ExtractCatName(table[i][j].descr_str) == 'atom')))):
+                                    syntax_err = True
+                                elif ((atom_column_names[j].lower() == 'molecule-id') and
+                                      (not ((j < len(table[i])) and
+                                            isinstance(table[i][j], VarRef) and
+                                            (table[i][j].prefix in ('$','${')) and
+                                            (ExtractCatName(table[i][j].descr_str) == 'mol')))):
+                                    syntax_err = True
+                                elif ((atom_column_names[j].lower() == 'atom-type') and
+                                      (not ((j < len(table[i])) and
+                                            (isinstance(table[i][j], VarRef)) and 
+                                            (table[i][j].prefix in ('@', '@{')) and 
+                                            (table[i][j].nptr.cat_name == 'atom') and 
+                                            (table[i][j].nptr.cat_node == root_node)))):
+                                    syntax_err = True
+
+                        if syntax_err:
+                            correct_rows_list = [s for s in atom_column_names]
+                            for j in range(0, len(correct_rows_list)):
+                                if correct_rows_list[j].lower() == 'atom-id':
+                                        correct_rows_list[j] = '$atom:id'
+                                elif correct_rows_list[j].lower() == 'atom-type':
+                                    correct_rows_list[j] = '@atom:type'
+                                elif correct_rows_list[j].lower() == 'molecule-id':
+                                    correct_rows_list[j] = '$mol:id'
+                                correct_rows_msg = ' '.join(correct_rows_list)
+                            raise InputError('----------------------------------------------------\n'+
+                                             '     Syntax error near '+
+                                             ErrorLeader(table[i][0].srcloc.infile,
+                                                         table[i][0].srcloc.lineno)+'\n'
+                                             '     Invalid "Data Atoms" syntax.\n'+
+                                             'Each line of the \"Data Atoms\" section should have this format:\n\n'
+                                             '  '+correct_rows_msg+'\n\n'
+                                             'You may have forgotten to specify the LAMMPS atom_style.\n'+
+                                             '(You can do this running moltemplate with the -atom-style _style_ argument.)\n'+
+                                             '----------------------------------------------------\n'+
+                                             g_no_check_msg)
+
+            elif filename == 'Data Bonds':
+                table = TableFromTemplate(command.tmpl_list,
+                                          [[' ', '\t', '\r'], '\n'],
+                                          [True, False])
+                for i in range(0, len(table)):
+                    syntax_err = False
+                    assert(hasattr(table[i], '__len__'))
+                    if len(table[i]) > 0:
+                        if ((len(table[i]) > 1) and
+                            isinstance(table[i][0], TextBlock) and
+                            (len(table[i][0].text) > 0) and
+                            (table[i][0].text == '#')):
+                            pass
+                        else:
+                            if len(table[i]) < 4:
+                                syntax_err = True
+                            table_entry = table[i][0]
+                            if (not ((isinstance(table_entry, VarRef)) and
+                                     (table_entry.prefix in ('$','${')) and
+                                     (ExtractCatName(table_entry.descr_str) == 'bond'))):
+                                syntax_err = True
+                            if len(table[i]) > 1:
+                                table_entry = table[i][1]
+                            if (not ((isinstance(table_entry, VarRef)) and 
+                                     (table_entry.prefix in ('@', '@{')) and 
+                                     (table_entry.nptr.cat_name == 'bond') and 
+                                     (table_entry.nptr.cat_node == root_node))):
+                                syntax_err = True
+                            if len(table[i]) > 2:
+                                table_entry = table[i][2]
+                            if (not ((isinstance(table_entry, VarRef)) and
+                                     (table_entry.prefix in ('$','${')) and
+                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
+                                syntax_err = True
+                            if len(table[i]) > 3:
+                                table_entry = table[i][3]
+                            if (not ((isinstance(table_entry, VarRef)) and
+                                     (table_entry.prefix in ('$','${')) and
+                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
+                                syntax_err = True
+
+                            if syntax_err:
+                                raise InputError('----------------------------------------------------\n'+
+                                                 '     Syntax error near '+
+                                                 ErrorLeader(table[i][0].srcloc.infile,
+                                                             table[i][0].srcloc.lineno)+'\n'
+                                                 '     Incorrect "Data Bonds" syntax.\n'+
+                                                 'Each line of the \"Data Bonds\" section should have this format:\n\n'
+                                                 '  $bond:id @bond:type $atom:id1 $atom:id2\n'+
+                                                 '----------------------------------------------------\n'+
+                                                 g_no_check_msg)
+
+
+            elif filename == 'Data Bond List':
+                table = TableFromTemplate(command.tmpl_list,
+                                          [[' ', '\t', '\r'], '\n'],
+                                          [True, False])
+                for i in range(0, len(table)):
+                    syntax_err = False
+                    assert(hasattr(table[i], '__len__'))
+                    if len(table[i]) > 0:
+                        if ((len(table[i]) > 1) and
+                            isinstance(table[i][0], TextBlock) and
+                            (len(table[i][0].text) > 0) and
+                            (table[i][0].text == '#')):
+                            pass
+                        else:
+                            if len(table[i]) < 3:
+                                syntax_err = True
+                            table_entry = table[i][0]
+                            if (not ((isinstance(table_entry, VarRef)) and
+                                     (table_entry.prefix in ('$','${')) and
+                                     (ExtractCatName(table_entry.descr_str) == 'bond'))):
+                                syntax_err = True
+                            if len(table[i]) > 1:
+                                table_entry = table[i][1]
+                            if (not ((isinstance(table_entry, VarRef)) and
+                                     (table_entry.prefix in ('$','${')) and
+                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
+                                syntax_err = True
+                            if len(table[i]) > 2:
+                                table_entry = table[i][2]
+                            if (not ((isinstance(table_entry, VarRef)) and
+                                     (table_entry.prefix in ('$','${')) and
+                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
+                                syntax_err = True
+
+                            if syntax_err:
+                                raise InputError('----------------------------------------------------\n'+
+                                                 '     Syntax error near '+
+                                                 ErrorLeader(table[i][0].srcloc.infile,
+                                                             table[i][0].srcloc.lineno)+'\n'
+                                                 '     Incorrect "Data Bond List" syntax.\n'+
+                                                 'Each lines in this section should have this format:\n\n'
+                                                 '  $bond:id $atom:id1 $atom:id2\n'+
+                                                 '----------------------------------------------------\n'+
+                                                 g_no_check_msg)
+
+
+            elif filename == 'Data Angles':
+                table = TableFromTemplate(command.tmpl_list,
+                                          [[' ', '\t', '\r'], '\n'],
+                                          [True, False])
+                for i in range(0, len(table)):
+                    syntax_err = False
+                    assert(hasattr(table[i], '__len__'))
+                    if len(table[i]) > 0:
+                        if ((len(table[i]) > 1) and
+                            isinstance(table[i][0], TextBlock) and
+                            (len(table[i][0].text) > 0) and
+                            (table[i][0].text == '#')):
+                            pass
+                        else:
+                            if len(table[i]) < 5:
+                                syntax_err = True
+                            table_entry = table[i][0]
+                            if (not ((isinstance(table_entry, VarRef)) and
+                                     (table_entry.prefix in ('$','${')) and
+                                     (ExtractCatName(table_entry.descr_str) == 'angle'))):
+                                syntax_err = True
+                            if len(table[i]) > 1:
+                                table_entry = table[i][1]
+                            if (not ((isinstance(table_entry, VarRef)) and 
+                                     (table_entry.prefix in ('@', '@{')) and 
+                                     (table_entry.nptr.cat_name == 'angle') and 
+                                     (table_entry.nptr.cat_node == root_node))):
+                                syntax_err = True
+                            if len(table[i]) > 2:
+                                table_entry = table[i][2]
+                            if (not ((isinstance(table_entry, VarRef)) and
+                                     (table_entry.prefix in ('$','${')) and
+                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
+                                syntax_err = True
+                            if len(table[i]) > 3:
+                                table_entry = table[i][3]
+                            if (not ((isinstance(table_entry, VarRef)) and
+                                     (table_entry.prefix in ('$','${')) and
+                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
+                                syntax_err = True
+                            if len(table[i]) > 4:
+                                table_entry = table[i][4]
+                            if (not ((isinstance(table_entry, VarRef)) and
+                                     (table_entry.prefix in ('$','${')) and
+                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
+                                syntax_err = True
+
+                            if syntax_err:
+                                raise InputError('----------------------------------------------------\n'+
+                                                 '     Syntax error near '+
+                                                 ErrorLeader(table[i][0].srcloc.infile,
+                                                             table[i][0].srcloc.lineno)+'\n'
+                                                 '     Incorrect "Data Angles" syntax.\n'+
+                                                 'Each line of the \"Data Angles\" section should have this format:\n\n'
+                                                 '  $angle:id @angle:type $atom:id1 $atom:id2 $atom:id3\n'+
+                                                 '----------------------------------------------------\n\n'+
+                                                 g_no_check_msg)
+
+            elif filename == 'Data Dihedrals':
+                table = TableFromTemplate(command.tmpl_list,
+                                          [[' ', '\t', '\r'], '\n'],
+                                          [True, False])
+                for i in range(0, len(table)):
+                    syntax_err = False
+                    assert(hasattr(table[i], '__len__'))
+                    if len(table[i]) > 0:
+                        if ((len(table[i]) > 1) and
+                            isinstance(table[i][0], TextBlock) and
+                            (len(table[i][0].text) > 0) and
+                            (table[i][0].text == '#')):
+                            pass
+                        else:
+                            if len(table[i]) < 6:
+                                syntax_err = True
+                            table_entry = table[i][0]
+                            if (not ((isinstance(table_entry, VarRef)) and
+                                     (table_entry.prefix in ('$','${')) and
+                                     (ExtractCatName(table_entry.descr_str) == 'dihedral'))):
+                                syntax_err = True
+                            if len(table[i]) > 1:
+                                table_entry = table[i][1]
+                            if (not ((isinstance(table_entry, VarRef)) and 
+                                     (table_entry.prefix in ('@', '@{')) and 
+                                     (table_entry.nptr.cat_name == 'dihedral') and 
+                                     (table_entry.nptr.cat_node == root_node))):
+                                syntax_err = True
+                            if len(table[i]) > 2:
+                                table_entry = table[i][2]
+                            if (not ((isinstance(table_entry, VarRef)) and
+                                     (table_entry.prefix in ('$','${')) and
+                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
+                                syntax_err = True
+                            if len(table[i]) > 3:
+                                table_entry = table[i][3]
+                            if (not ((isinstance(table_entry, VarRef)) and
+                                     (table_entry.prefix in ('$','${')) and
+                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
+                                syntax_err = True
+                            if len(table[i]) > 4:
+                                table_entry = table[i][4]
+                            if (not ((isinstance(table_entry, VarRef)) and
+                                     (table_entry.prefix in ('$','${')) and
+                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
+                                syntax_err = True
+                            if len(table[i]) > 5:
+                                table_entry = table[i][5]
+                            if (not ((isinstance(table_entry, VarRef)) and
+                                     (table_entry.prefix in ('$','${')) and
+                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
+                                syntax_err = True
+
+                            if syntax_err:
+                                raise InputError('----------------------------------------------------\n'+
+                                                 '     Syntax error near '+
+                                                 ErrorLeader(table[i][0].srcloc.infile,
+                                                             table[i][0].srcloc.lineno)+'\n'
+                                                 '     Incorrect "Data Dihedrals" syntax.\n'+
+                                                 'Each line of the \"Data Dihedrals\" section should have this format:\n\n'
+                                                 '  $dihedral:id @dihedral:type $atom:id1 $atom:id2 $atom:id3 $atom:id4\n'+
+                                                 '----------------------------------------------------\n'+
+                                                 g_no_check_msg)
+
+            elif filename == 'Data Impropers':
+                table = TableFromTemplate(command.tmpl_list,
+                                          [[' ', '\t', '\r'], '\n'],
+                                          [True, False])
+                for i in range(0, len(table)):
+                    syntax_err = False
+                    assert(hasattr(table[i], '__len__'))
+                    if len(table[i]) > 0:
+                        if ((len(table[i]) > 1) and
+                            isinstance(table[i][0], TextBlock) and
+                            (len(table[i][0].text) > 0) and
+                            (table[i][0].text == '#')):
+                            pass
+                        else:
+                            if len(table[i]) < 6:
+                                syntax_err = True
+                            table_entry = table[i][0]
+                            if (not ((isinstance(table_entry, VarRef)) and
+                                     (table_entry.prefix in ('$','${')) and
+                                     (ExtractCatName(table_entry.descr_str) == 'improper'))):
+                                syntax_err = True
+                            if len(table[i]) > 1:
+                                table_entry = table[i][1]
+                            if (not ((isinstance(table_entry, VarRef)) and 
+                                     (table_entry.prefix in ('@', '@{')) and 
+                                     (table_entry.nptr.cat_name == 'improper') and 
+                                     (table_entry.nptr.cat_node == root_node))):
+                                syntax_err = True
+                            if len(table[i]) > 2:
+                                table_entry = table[i][2]
+                            if (not ((isinstance(table_entry, VarRef)) and
+                                     (table_entry.prefix in ('$','${')) and
+                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
+                                syntax_err = True
+                            if len(table[i]) > 3:
+                                table_entry = table[i][3]
+                            if (not ((isinstance(table_entry, VarRef)) and
+                                     (table_entry.prefix in ('$','${')) and
+                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
+                                syntax_err = True
+                            if len(table[i]) > 4:
+                                table_entry = table[i][4]
+                            if (not ((isinstance(table_entry, VarRef)) and
+                                     (table_entry.prefix in ('$','${')) and
+                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
+                                syntax_err = True
+                            if len(table[i]) > 5:
+                                table_entry = table[i][5]
+                            if (not ((isinstance(table_entry, VarRef)) and
+                                     (table_entry.prefix in ('$','${')) and
+                                     (ExtractCatName(table_entry.descr_str) == 'atom'))):
+                                syntax_err = True
+
+                            if syntax_err:
+                                raise InputError('----------------------------------------------------\n'+
+                                                 '     Syntax error near '+
+                                                 ErrorLeader(table[i][0].srcloc.infile,
+                                                             table[i][0].srcloc.lineno)+'\n'
+                                                 '     Incorrect "Data Impropers" syntax.\n'+
+                                                 'Each line of the \"Data Impropers\" section should have this format:\n\n'
+                                                 '  $improper:id @improper:type $atom:id1 $atom:id2 $atom:id3 $atom:id4\n'+
+                                                 '----------------------------------------------------\n'+
+                                                 g_no_check_msg)
+
+
+
+            # A simple wildcard is the character "*" on its own.
+            # These are okay.
+            # A "compound" wildcard expression is something like
+            # 5*7               or
+            # 5*                or
+            #  *7               or
+            # @{bond:A}*@bond:B or
+            # @{bond:A}*        or
+            # *@bond:B
+            # LAMMPS allows this but in moltemplate this causes
+            # unintended side-effects.  Check for these now.
+            if filename in set(['Data Bond Coeffs',
+                                 'Data Angle Coeffs',
+                                 'Data Dihedral Coeffs',
+                                 'Data Improper Coeffs',
+                                 'Data Pair Coeffs']):
+                table = TableFromTemplate(command.tmpl_list,
+                                          [[' ','\t','\r'], '\n'],
+                                          [True, False])
+                for i in range(0, len(table)):
+                    assert(hasattr(table[i], '__len__'))
+                    if len(table[i]) > 0:
+                        if (isinstance(table[i][0], TextBlock) and
+                            table[i][0].text == '*'):
+                            if filename == 'Data Bond Coeffs':
+                                data_bond_coeffs_defined.add('*')
+                            elif filename == 'Data Angle Coeffs':
+                                data_angle_coeffs_defined.add('*')
+                            elif filename == 'Data Dihedral Coeffs':
+                                data_dihedral_coeffs_defined.add('*')
+                            elif filename == 'Data Improper Coeffs':
+                                data_improper_coeffs_defined.add('*')
+                            elif filename == 'Data Pair Coeffs':
+                                data_pair_coeffs_defined.add(('*','*'))
+                        else:
+                            compound_wildcard = False
+                            if (len(table[i]) > 1):
+                                if hasattr(table[i][0],'__len__'):
+                                    ltmpl = table[i][0]
+                                else:
+                                    ltmpl = [table[i][0]]
+                                for entry in ltmpl:
+                                    if (isinstance(entry, TextBlock) and
+                                        ('*' in entry.text)):
+                                        compound_wildcard = True
+                                    elif (isinstance(entry, VarRef) and
+                                          ('*' in entry.descr_str)):
+                                        compound_wildcard = True
+                            if compound_wildcard:
+                                raise InputError('--- Paranoid checking: ---\n'
+                                                 '    Possible error near '+
+                                                 ErrorLeader(entry.srcloc.infile,
+                                                             entry.srcloc.lineno)+'\n'
+                                                 'The wildcard symbol, \"*\", is not recommended within \"'+filename+'\".\n'
+                                                 'It is safer to specify the parameters for each type explicitly.\n'
+                                                 'You CAN use \"*\" wildcards, but you must disable syntax checking.  To get\n'
+                                                 'past this error message, run moltemplate.sh using the \"-nocheck\" option.\n')
+
+
+            if filename == 'Data Bond Coeffs':
+                # Commenting the next line out.  We did this already:
+                #table = TableFromTemplate(command.tmpl_list,
+                #                          [[' ','\t','\r'], '\n'],
+                #                          [True, False])
+                for i in range(0, len(table)):
+                    if len(table[i]) == 0:
+                        pass
+                    elif ((len(table[i]) > 1) and
+                          isinstance(table[i][0], TextBlock) and
+                          (table[i][0].text == '*')):
+                        pass # we dealt with this case earlier
+                    elif ((len(table[i]) > 1) and
+                          isinstance(table[i][0], TextBlock) and
+                          (len(table[i][0].text) > 0) and
+                          (table[i][0].text == '#')):
+                        pass #Ignore comment lines (postprocessing removes them)
+                    elif (not (isinstance(table[i][0], VarRef) and
+                               (table[i][0].prefix in ('@', '@{')) and 
+                               (table[i][0].nptr.cat_name == 'bond') and
+                               (table[i][0].nptr.cat_node == root_node))):
+                        raise InputError('----------------------------------------------------\n'+
+                                         '     Syntax error near '+
+                                         ErrorLeader(table[i][0].srcloc.infile,
+                                                     table[i][0].srcloc.lineno)+'\n'
+                                         '     Incorrect "Data Bond Coeffs" syntax.\n'
+                                         '  Each line of the \"Data Bond Coeffs\" section\n'
+                                         '  should have the following syntax:\n\n'+
+                                         '     @bond:type list-of-parameters...\n'+
+                                         '----------------------------------------------------\n'+
+                                         g_no_check_msg)
+                    else:
+                        data_bond_coeffs_defined.add(table[i][0].binding)
+
+
+            elif filename == 'Data Angle Coeffs':
+                # Commenting the next line out.  We did this already:
+                #table = TableFromTemplate(command.tmpl_list,
+                #                          [[' ','\t','\r'], '\n'],
+                #                          [True, False])
+                for i in range(0, len(table)):
+                    if len(table[i]) == 0:
+                        pass
+                    elif ((len(table[i]) > 1) and
+                        isinstance(table[i][0], TextBlock) and
+                        (table[i][0].text == '*')):
+                        pass # we dealt with this case earlier
+                    elif ((len(table[i]) > 1) and
+                          isinstance(table[i][0], TextBlock) and
+                          (len(table[i][0].text) > 0) and
+                          (table[i][0].text == '#')):
+                        pass #Ignore comment lines (postprocessing removes them)
+                    elif (not (isinstance(table[i][0], VarRef) and
+                               (table[i][0].prefix in ('@', '@{')) and 
+                               (table[i][0].nptr.cat_name == 'angle') and
+                               (table[i][0].nptr.cat_node == root_node))):
+                        raise InputError('----------------------------------------------------\n'+
+                                         '     Syntax error near '+
+                                         ErrorLeader(table[i][0].srcloc.infile,
+                                                     table[i][0].srcloc.lineno)+'\n'
+                                         '     Incorrect "Data Angle Coeffs" syntax.\n'
+                                         '  Each line of the \"Data Angle Coeffs\" section\n'
+                                         '  should have the following syntax:\n\n'+
+                                         '     @angle:type list-of-parameters...\n'+
+                                         '----------------------------------------------------\n'+
+                                         g_no_check_msg)
+                    else:
+                        data_angle_coeffs_defined.add(table[i][0].binding)
+
+
+            elif filename == 'Data Dihedral Coeffs':
+                # Commenting the next line out.  We did this already:
+                #table = TableFromTemplate(command.tmpl_list,
+                #                          [[' ','\t','\r'], '\n'],
+                #                          [True, False])
+                for i in range(0, len(table)):
+                    if len(table[i]) == 0:
+                        pass
+                    elif ((len(table[i]) > 1) and
+                        isinstance(table[i][0], TextBlock) and
+                        (table[i][0].text == '*')):
+                        pass # we dealt with this case earlier
+                    elif ((len(table[i]) > 1) and
+                          isinstance(table[i][0], TextBlock) and
+                          (len(table[i][0].text) > 0) and
+                          (table[i][0].text == '#')):
+                        pass #Ignore comment lines (postprocessing removes them)
+                    elif (not (isinstance(table[i][0], VarRef) and
+                               (table[i][0].prefix in ('@', '@{')) and 
+                               (table[i][0].nptr.cat_name == 'dihedral') and
+                               (table[i][0].nptr.cat_node == root_node))):
+                        raise InputError('----------------------------------------------------\n'+
+                                         '     Syntax error near '+
+                                         ErrorLeader(table[i][0].srcloc.infile,
+                                                     table[i][0].srcloc.lineno)+'\n'
+                                         '     Incorrect "Data Dihedral Coeffs" syntax.\n'
+                                         '  Each line of the \"Data Dihedral Coeffs\" section\n'
+                                         '  should have the following syntax:\n\n'+
+                                         '     @dihedral:type list-of-parameters...\n'+
+                                         '----------------------------------------------------\n'+
+                                         g_no_check_msg)
+                    else:
+                        data_dihedral_coeffs_defined.add(table[i][0].binding)
+
+
+            elif filename == 'Data Improper Coeffs':
+                # Commenting the next line out.  We did this already:
+                #table = TableFromTemplate(command.tmpl_list,
+                #                          [[' ','\t','\r'], '\n'],
+                #                          [True, False])
+                for i in range(0, len(table)):
+                    if len(table[i]) == 0:
+                        pass
+                    elif ((len(table[i]) > 1) and
+                        isinstance(table[i][0], TextBlock) and
+                        (table[i][0].text == '*')):
+                        pass # we dealt with this case earlier
+                    elif ((len(table[i]) > 1) and
+                          isinstance(table[i][0], TextBlock) and
+                          (len(table[i][0].text) > 0) and
+                          (table[i][0].text == '#')):
+                        pass #Ignore comment lines (postprocessing removes them)
+                    elif (not (isinstance(table[i][0], VarRef) and
+                               (table[i][0].prefix in ('@', '@{')) and 
+                               (table[i][0].nptr.cat_name == 'improper') and
+                               (table[i][0].nptr.cat_node == root_node))):
+                        raise InputError('----------------------------------------------------\n'+
+                                         '     Syntax error near '+
+                                         ErrorLeader(table[i][0].srcloc.infile,
+                                                     table[i][0].srcloc.lineno)+'\n'
+                                         '     Incorrect "Data Improper Coeffs" syntax.\n'
+                                         '  Each line of the \"Data Improper Coeffs\" section\n'
+                                         '  should have the following syntax:\n\n'+
+                                         '     @improper:type list-of-parameters...\n'+
+                                         '----------------------------------------------------\n'+
+                                         g_no_check_msg)
+                    else:
+                        data_improper_coeffs_defined.add(table[i][0].binding)
+
+
+            elif filename == 'Data Pair Coeffs':
+                # Commenting the next line out.  We did this already:
+                #table = TableFromTemplate(command.tmpl_list,
+                #                          [[' ','\t','\r'], '\n'],
+                #                          [True, False])
+                for i in range(0, len(table)):
+                    if len(table[i]) == 0:
+                        pass
+                    elif ((len(table[i]) > 0) and
+                        isinstance(table[i][0], TextBlock) and
+                        (table[i][0].text == '*')):
+                        pass # we dealt with this case earlier
+                    elif ((len(table[i]) > 0) and
+                          isinstance(table[i][0], TextBlock) and
+                          (len(table[i][0].text) > 0) and
+                          (table[i][0].text == '#')):
+                        pass #Ignore comment lines (postprocessing removes them)
+                    elif (not ((len(table[i]) > 0) and
+                               isinstance(table[i][0], VarRef) and
+                               (table[i][0].prefix in ('@', '@{')) and 
+                               (table[i][0].nptr.cat_name == 'atom') and
+                               (table[i][0].nptr.cat_node == root_node))):
+                        raise InputError('----------------------------------------------------\n'+
+                                         '     Syntax error near '+
+                                         ErrorLeader(table[i][0].srcloc.infile,
+                                                     table[i][0].srcloc.lineno)+'\n'
+                                         '     Incorrect "Data Pair Coeffs" syntax.\n'
+                                         '  Each line of the \"Data Pair Coeffs\" section\n'
+                                         '  should have the following syntax:\n\n'+
+                                         '     @atom:type list-of-parameters...\n'+
+                                         '----------------------------------------------------\n'+
+                                         g_no_check_msg)
+                    else:
+                        data_pair_coeffs_defined.add((table[i][0].binding,
+                                                      table[i][0].binding))
+
+
+            elif filename == 'Data Bonds By Type':
+                table = TableFromTemplate(command.tmpl_list,
+                                          [[' ','\t','\r'], '\n'],
+                                          [True, False])
+                for i in range(0, len(table)):
+                    if len(table[i]) == 0:
+                        pass
+                    elif ((len(table[i]) > 1) and
+                          isinstance(table[i][0], TextBlock) and
+                          (len(table[i][0].text) > 0) and
+                          (table[i][0].text == '#')):
+                        pass #Ignore comment lines (postprocessing removes them)
+                    elif (not ((len(table[i]) >= 3) and
+                               isinstance(table[i][0], VarRef) and
+                               (table[i][0].prefix in ('@', '@{')) and 
+                               (table[i][0].nptr.cat_name == 'bond') and
+                               (table[i][0].nptr.cat_node == root_node))):
+                        raise InputError('----------------------------------------------------\n'+
+                                         '     Syntax error near '+
+                                         ErrorLeader(table[i][0].srcloc.infile,
+                                                     table[i][0].srcloc.lineno)+'\n'
+                                         '     Incorrect \"Data Bonds By Type\" syntax.\n'
+                                         '  Each line of the \"Data Bonds By Type\" section should begin with an\n'
+                                         '  @bond:type variable followed by 2 atom types.\n'+
+                                         '----------------------------------------------------\n'+
+                                         g_no_check_msg)
+
+
+            elif filename == 'Data Angles By Type':
+                table = TableFromTemplate(command.tmpl_list,
+                                          [[' ','\t','\r'], '\n'],
+                                          [True, False])
+                for i in range(0, len(table)):
+                    if len(table[i]) == 0:
+                        pass
+                    elif ((len(table[i]) > 1) and
+                          isinstance(table[i][0], TextBlock) and
+                          (len(table[i][0].text) > 0) and
+                          (table[i][0].text == '#')):
+                        pass #Ignore comment lines (postprocessing removes them)
+                    elif (not ((len(table[i]) >= 4) and
+                               isinstance(table[i][0], VarRef) and
+                               (table[i][0].prefix in ('@', '@{')) and 
+                               (table[i][0].nptr.cat_name == 'angle') and
+                               (table[i][0].nptr.cat_node == root_node))):
+                        raise InputError('----------------------------------------------------\n'+
+                                         '     Syntax error near '+
+                                         ErrorLeader(table[i][0].srcloc.infile,
+                                                     table[i][0].srcloc.lineno)+'\n'
+                                         '     Incorrect \"Data Angles By Type\" syntax.\n'
+                                         '  Each line of the \"Data Angles By Type\" section should begin with an\n'
+                                         '  @angle:type variable followed by 3 atom types (and 2 optional bond types).\n'+
+                                         '----------------------------------------------------\n'+
+                                         g_no_check_msg)
+
+
+            elif filename == 'Data Dihedrals By Type':
+                table = TableFromTemplate(command.tmpl_list,
+                                          [[' ','\t','\r'], '\n'],
+                                          [True, False])
+                for i in range(0, len(table)):
+                    if len(table[i]) == 0:
+                        pass
+                    elif ((len(table[i]) > 1) and
+                          isinstance(table[i][0], TextBlock) and
+                          (len(table[i][0].text) > 0) and
+                          (table[i][0].text == '#')):
+                        pass #Ignore comment lines (postprocessing removes them)
+                    elif (not ((len(table[i]) >= 5) and
+                               isinstance(table[i][0], VarRef) and
+                               (table[i][0].prefix in ('@', '@{')) and 
+                               (table[i][0].nptr.cat_name == 'dihedral') and
+                               (table[i][0].nptr.cat_node == root_node))):
+                        raise InputError('----------------------------------------------------\n'+
+                                         '     Syntax error near '+
+                                         ErrorLeader(table[i][0].srcloc.infile,
+                                                     table[i][0].srcloc.lineno)+'\n'
+                                         '     Incorrect \"Data Dihedrals By Type\" syntax.\n'
+                                         '  Each line of the \"Data Dihedrals By Type\" section should begin with a\n\n'
+                                         '  @dihedral:type variable followed by 4 atom types (and 3 optional bond types).\n'+
+                                         '----------------------------------------------------\n'+
+                                         g_no_check_msg)
+
+
+            elif filename == 'Data Impropers By Type':
+                table = TableFromTemplate(command.tmpl_list,
+                                          [[' ','\t','\r'], '\n'],
+                                          [True, False])
+                for i in range(0, len(table)):
+                    if len(table[i]) == 0:
+                        pass
+                    elif ((len(table[i]) > 1) and
+                          isinstance(table[i][0], TextBlock) and
+                          (len(table[i][0].text) > 0) and
+                          (table[i][0].text == '#')):
+                        pass #Ignore comment lines (postprocessing removes them)
+                    elif (not ((len(table[i]) >= 5) and
+                               isinstance(table[i][0], VarRef) and
+                               (table[i][0].prefix in ('@', '@{')) and 
+                               (table[i][0].nptr.cat_name == 'improper') and
+                               (table[i][0].nptr.cat_node == root_node))):
+                        raise InputError('----------------------------------------------------\n'+
+                                         '     Syntax error near '+
+                                         ErrorLeader(table[i][0].srcloc.infile,
+                                                     table[i][0].srcloc.lineno)+'\n'
+                                         '     Incorrect \"Data Impropers By Type\" syntax.\n'
+                                         '  Each line of the \"Data Impropers By Type\" section should begin with an\n\n'
+                                         '  @improper:type variable followed by 4 atom types (and 3 optional bond types).\n'+
+                                         '----------------------------------------------------\n'+
+                                         g_no_check_msg)
+
+
+    # Recursively invoke AssignVarPtrs() on all (non-leaf) child nodes:
+    for child in context_node.children.values():
+        CheckSyntaxStatic(child,
+                          root_node, 
+                          atom_column_names,
+                          data_pair_coeffs_defined,
+                          data_bond_coeffs_defined,
+                          data_angle_coeffs_defined,
+                          data_dihedral_coeffs_defined,
+                          data_improper_coeffs_defined,
+                          in_pair_coeffs_defined,
+                          in_bond_coeffs_defined,
+                          in_angle_coeffs_defined,
+                          in_dihedral_coeffs_defined,
+                          in_improper_coeffs_defined,
+                          search_instance_commands)
+
+
+
+
+
+def CheckInFileSyntax(tmpl_list,
+                      root_node,
+                      pair_coeffs_defined,
+                      bond_coeffs_defined,
+                      angle_coeffs_defined,
+                      dihedral_coeffs_defined,
+                      improper_coeffs_defined):
+
+    table = TableFromTemplate(tmpl_list,
+                              [[' ','\t','\r'], '\n'], 
+                              [True, False])
+
+    for i in range(0, len(table)):
+        assert(hasattr(table[i], '__len__'))
+
+        if len(table[i]) > 0:
+            if ((isinstance(table[i][0], TextBlock)) and 
+                (table[i][0].text in set(['bond_coeff',
+                                          'angle_coeff',
+                                          'dihedral_coeff',
+                                          'improper_coeff']))):
+                if len(table[i]) > 1: # if not deal with error later
+                    if (isinstance(table[i][1], TextBlock) and
+                        table[i][1].text == '*'):
+                        if table[i][0].text == 'bond_coeff':
+                            bond_coeffs_defined.add('*')
+                        elif table[i][0].text == 'angle_coeff':
+                            angle_coeffs_defined.add('*')
+                        elif table[i][0].text == 'dihedral_coeff':
+                            dihedral_coeffs_defined.add('*')
+                        elif table[i][0].text == 'improper_coeff':
+                            improper_coeffs_defined.add('*')
+                    else:
+                        compound_wildcard = False
+                        if (len(table[i]) > 1):
+                            if hasattr(table[i][1], '__len__'):
+                                ltmpl = table[i][1]
+                            else:
+                                ltmpl = [table[i][1]]
+                            for entry in ltmpl:
+                                if (isinstance(entry, TextBlock) and
+                                    ('*' in entry.text)):
+                                    compound_wildcard = True
+                                elif (isinstance(entry, VarRef) and
+                                      ('*' in entry.descr_str)):
+                                    compound_wildcard = True
+                        if compound_wildcard:
+                            raise InputError('---- Paranoid checking: ---\n'
+                                             '     Possible error near '+
+                                             ErrorLeader(entry.srcloc.infile,
+                                                         entry.srcloc.lineno)+'\n'
+                                             'The wildcard symbol, \"*\", is not recommended within a \"'+table[i][0].text+'\".\n'
+                                             'command. It is safer to specify the parameters for each bond type explicitly.\n'
+                                             'You CAN use \"*\" wildcards, but you must disable syntax checking.  To get\n'
+                                             'past this error message, run moltemplate.sh using the \"-nocheck\" option.\n')
+
+
+
+            if ((isinstance(table[i][0], TextBlock)) and 
+                ((table[i][0].text.lower() == 'bondcoeff') or
+                 (table[i][0].text.lower() == 'bond_coeff'))):
+                if table[i][0].text != 'bond_coeff':
+                    raise InputError('----------------------------------------------------\n'+
+                                     '     Spelling error near '+
+                                     ErrorLeader(table[i][0].srcloc.infile,
+                                                 table[i][0].srcloc.lineno)+'\n'
+                                     '     Use \"bond_coeff\", not \"'+table[i][0].text+'\"\n'+
+                                     '----------------------------------------------------\n'+
+                                     g_no_check_msg)
+
+                if ((len(table[i]) > 1) and
+                    isinstance(table[i][1], TextBlock) and
+                    (table[i][1].text == '*')):
+                    pass # we dealt with this case earlier
+                elif (not ((len(table[i]) > 1) and
+                         (isinstance(table[i][1], VarRef)) and 
+                         (table[i][1].prefix in ('@', '@{')) and 
+                         (table[i][1].nptr.cat_name == 'bond') and
+                         (table[i][1].nptr.cat_node == root_node))):
+                    raise InputError('----------------------------------------------------\n'+
+                                     '     Syntax error near '+
+                                     ErrorLeader(table[i][0].srcloc.infile,
+                                                 table[i][0].srcloc.lineno)+'\n'
+                                     '     Invalid \"bond_coeff\" command.\n\n'+
+                                     '  Each \"bond_coeff\" command should have the following syntax:\n\n'+
+                                     '    bond_coeff @bond:type [optional style] list-of-parameters...\n'+
+                                     '----------------------------------------------------\n\n'+
+                                     g_no_check_msg)
+                else:
+                    bond_coeffs_defined.add(table[i][1].binding)
+
+
+            if ((isinstance(table[i][0], TextBlock)) and 
+                ((table[i][0].text.lower() == 'anglecoeff') or
+                 (table[i][0].text.lower() == 'angle_coeff'))):
+                if table[i][0].text != 'angle_coeff':
+                    raise InputError('----------------------------------------------------\n'+
+                                     '     Spelling error near '+
+                                     ErrorLeader(table[i][0].srcloc.infile,
+                                                 table[i][0].srcloc.lineno)+'\n'
+                                     '     Use \"angle_coeff\", not \"'+table[i][0].text+'\"\n'+
+                                     '----------------------------------------------------\n'+
+                                     g_no_check_msg)
+
+                if ((len(table[i]) > 1) and
+                    isinstance(table[i][1], TextBlock) and
+                    (table[i][1].text == '*')):
+                    pass # we dealt with this case earlier
+                elif (not ((len(table[i]) > 1) and
+                         (isinstance(table[i][1], VarRef)) and 
+                         (table[i][1].prefix in ('@', '@{')) and 
+                         (table[i][1].nptr.cat_name == 'angle') and
+                         (table[i][1].nptr.cat_node == root_node))):
+                    raise InputError('----------------------------------------------------\n'+
+                                     '     Syntax error near '+
+                                     ErrorLeader(table[i][0].srcloc.infile,
+                                                 table[i][0].srcloc.lineno)+'\n'
+                                     '     Invalid \"angle_coeff\" command.\n\n'+
+                                     '  Each \"angle_coeff\" command should have the following syntax:\n\n'+
+                                     '    angle_coeff @angle:type [optional style] list-of-parameters...\n'+
+                                     '----------------------------------------------------\n\n'+
+                                     g_no_check_msg)
+                else:
+                    angle_coeffs_defined.add(table[i][1].binding)
+
+
+            if ((isinstance(table[i][0], TextBlock)) and 
+                ((table[i][0].text.lower() == 'dihedralcoeff') or
+                 (table[i][0].text.lower() == 'dihedral_coeff'))):
+                if table[i][0].text != 'dihedral_coeff':
+                    raise InputError('----------------------------------------------------\n'+
+                                     '     Spelling error near '+
+                                     ErrorLeader(table[i][0].srcloc.infile,
+                                                 table[i][0].srcloc.lineno)+'\n'
+                                     '     Use \"dihedral_coeff\", not \"'+table[i][0].text+'\"\n'+
+                                     '----------------------------------------------------\n'+
+                                     g_no_check_msg)
+
+                if ((len(table[i]) > 1) and
+                    isinstance(table[i][1], TextBlock) and
+                    (table[i][1].text == '*')):
+                    pass # we dealt with this case earlier
+                elif (not ((len(table[i]) > 1) and
+                         (isinstance(table[i][1], VarRef)) and 
+                         (table[i][1].prefix in ('@', '@{')) and 
+                         (table[i][1].nptr.cat_name == 'dihedral') and
+                         (table[i][1].nptr.cat_node == root_node))):
+                    raise InputError('----------------------------------------------------\n'+
+                                     '     Syntax error near '+
+                                     ErrorLeader(table[i][0].srcloc.infile,
+                                                 table[i][0].srcloc.lineno)+'\n'
+                                     '     Invalid \"dihedral_coeff\" command.\n\n'+
+                                     '  Each \"dihedral_coeff\" command should have the following syntax:\n\n'+
+                                     '    dihedral_coeff @dihedral:type [optional style] list-of-parameters...\n'+
+                                     '----------------------------------------------------\n\n'+
+                                     g_no_check_msg)
+                else:
+                    dihedral_coeffs_defined.add(table[i][1].binding)
+
+
+            if ((isinstance(table[i][0], TextBlock)) and 
+                ((table[i][0].text.lower() == 'impropercoeff') or
+                 (table[i][0].text.lower() == 'improper_coeff'))):
+                if table[i][0].text != 'improper_coeff':
+                    raise InputError('----------------------------------------------------\n'+
+                                     '     Spelling error near '+
+                                     ErrorLeader(table[i][0].srcloc.infile,
+                                                 table[i][0].srcloc.lineno)+'\n'
+                                     '     Use \"improper_coeff\", not \"'+table[i][0].text+'\"\n'+
+                                     '----------------------------------------------------\n'+
+                                     g_no_check_msg)
+
+                if ((len(table[i]) > 1) and
+                    isinstance(table[i][1], TextBlock) and
+                    (table[i][1].text == '*')):
+                    pass # we dealt with this case earlier
+                elif (not ((len(table[i]) > 1) and
+                         (isinstance(table[i][1], VarRef)) and 
+                         (table[i][1].prefix in ('@', '@{')) and 
+                         (table[i][1].nptr.cat_name == 'improper') and
+                         (table[i][1].nptr.cat_node == root_node))):
+                    raise InputError('----------------------------------------------------\n'+
+                                     '     Syntax error near '+
+                                     ErrorLeader(table[i][0].srcloc.infile,
+                                                 table[i][0].srcloc.lineno)+'\n'
+                                     '     Invalid \"improper_coeff\" command.\n\n'+
+                                     '  Each \"improper_coeff\" command should have the following syntax:\n\n'+
+                                     '    improper_coeff @improper:type [optional style] list-of-parameters...\n'+
+                                     '----------------------------------------------------\n\n'+
+                                     g_no_check_msg)
+                else:
+                    improper_coeffs_defined.add(table[i][1].binding)
+
+
+            elif ((isinstance(table[i][0], TextBlock)) and 
+                  ((table[i][0].text.lower() == 'paircoeff') or
+                   (table[i][0].text.lower() == 'pair_coeff'))):
+                if table[i][0].text != 'pair_coeff':
+                    raise InputError('----------------------------------------------------\n'+
+                                     '     Spelling error near '+
+                                     ErrorLeader(table[i][0].srcloc.infile,
+                                                 table[i][0].srcloc.lineno)+'\n'
+                                     '     Use \"pair_coeff\", not \"'+table[i][0].text+'\"\n'+
+                                     '----------------------------------------------------\n'+
+                                     g_no_check_msg)
+
+                if len(table[i]) > 2: # if not, deal with error later
+                    if ((isinstance(table[i][1], TextBlock) and
+                         (table[i][1].text == '*')) and
+                        (isinstance(table[i][1], TextBlock) and
+                         (table[i][1].text == '*'))):
+                        pair_coeffs_defined.add(('*','*'))
+                    else:
+                        compound_wildcard = False
+                        assert(len(table[i]) > 1)
+
+                        if hasattr(table[i][1], '__len__'):
+                            ltmpl = table[i][1]
+                        else:
+                            ltmpl = [table[i][1]]
+                        for entry in ltmpl:
+                            if (isinstance(entry, TextBlock) and
+                                ('*' in entry.text)):
+                                compound_wildcard = True
+                            elif (isinstance(entry, VarRef) and
+                                  ('*' in entry.descr_str)):
+                                compound_wildcard = True
+
+                        if hasattr(table[i][2], '__len__'):
+                            ltmpl = table[i][2]
+                        else:
+                            ltmpl = [table[i][2]]
+                        for entry in ltmpl:
+                            if (isinstance(entry, TextBlock) and
+                                ('*' in entry.text)):
+                                compound_wildcard = True
+                            elif (isinstance(entry, VarRef) and
+                                  ('*' in entry.descr_str)):
+                                compound_wildcard = True
+
+                        if compound_wildcard:
+                            raise InputError('---- Paranoid checking: ---\n'
+                                             '     Possible error near '+
+                                             ErrorLeader(entry.srcloc.infile,
+                                                         entry.srcloc.lineno)+'\n'
+                                             'The wildcard symbol, \"*\", is not recommended within a \"pair_coeff\" command.\n'
+                                             'It is safer to specify the parameters for each bond type explicitly.\n'
+                                             'You CAN use \"*\" wildcards, but you must disable syntax checking.  To get\n'
+                                             'past this error message, run moltemplate.sh using the \"-nocheck\" option.\n')
+
+
+                if ((len(table[i]) > 2) and
+                    (isinstance(table[i][1], TextBlock) and
+                     (table[i][1].text == '*')) and
+                    (isinstance(table[i][2], TextBlock) and
+                     (table[i][2].text == '*'))):
+                    pass # we dealt with this case earlier
+
+                elif (not ((len(table[i]) > 2) and
+                           (isinstance(table[i][1], VarRef)) and 
+                           (table[i][1].prefix in ('@', '@{')) and 
+                           (table[i][1].nptr.cat_name == 'atom') and
+                           (table[i][1].nptr.cat_node == root_node) and
+                           (isinstance(table[i][2], VarRef)) and 
+                           (table[i][2].prefix in ('@', '@{')) and 
+                           (table[i][2].nptr.cat_name == 'atom') and
+                           (table[i][2].nptr.cat_node == root_node))):
+                    raise InputError('----------------------------------------------------\n'+
+                                     '     Syntax error near '+
+                                     ErrorLeader(table[i][0].srcloc.infile,
+                                                 table[i][0].srcloc.lineno)+'\n'
+                                     '     Invalid \"pair_coeff\" command.\n\n'+
+                                     '  Each \"pair_coeff\" command should have the following syntax:\n\n'+
+                                     '    pair_coeff @atom:typeI @atom:typeJ [optional style] list-of-parameters...\n'+
+                                     '----------------------------------------------------\n\n'+
+                                     g_no_check_msg)
+                else:
+                    pair_coeffs_defined.add((table[i][1].binding, table[i][2].binding))
+
+
+
+
+def LttreeCheckParseArgs(argv, settings):
+                 
+    LttreeParseArgs(argv, settings)
+
+    if __name__ == "__main__":
+        # Instantiate the lexer we will be using.
+        #  (The lexer's __init__() function requires an openned file.
+        #   Assuming __name__ == "__main__", then the name of that file should
+        #   be the last remaining (unprocessed) argument in the argument list.)
+        if len(argv) == 1:
+            raise InputError('Error: This program requires at least one argument\n'
+                             '       the name of a file containing ttree template commands\n')
+        elif len(argv) == 2:
+            settings.infile = argv[1]
+            try:
+                settings.lex = TemplateLexer(open(settings.infile, 'r'), 
+                                             settings.infile) # Parse text from file
+            except IOError: 
+                sys.stderr.write('Error: unable to open file\n'
+                                 '       \"'+settings.infile+'\"\n'
+                                 '       for reading.\n')
+                sys.exit(1)
+            del(argv[1:2])
+
+        else:
+            # if there are more than 2 remaining arguments,
+            problem_args = ['\"'+arg+'\"' for arg in argv[1:]]
+            raise InputError('Syntax Error('+g_program_name+'):\n\n'
+                             '       Unrecognized argument.\n'
+                             '         (That or there is some other problem with the argument list.)\n'
+                             '       The problem begins with these arguments:\n'
+                             '         '+(' '.join(problem_args))+'\n\n'
+                             '       (The actual problem may be earlier in the argument list.\n'
+                             '       If these arguments are source files, then keep in mind\n'
+                             '       that this program can not parse multiple source files.)\n'
+                             '       Check the syntax of the entire argument list.\n')
+
+
+
+
+
+#######  control flow begins here: #######
+
+
+if __name__ == "__main__":
+
+    g_program_name = __file__.split('/')[-1]  # = 'lttree_check.py'
+    g_version_str  = '0.76'
+    g_date_str     = '2014-12-19'
+    sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+'\n')
+
+    try:
+        # Parse the argument list and instantiate the lexer we will be using:
+
+        #settings = BasicUISettings()
+        #BasicUIParseArgs(sys.argv, settings)
+        settings = LttreeSettings()
+        LttreeCheckParseArgs(sys.argv, settings)
+
+        # Invoke syntax checker pass:
+        # This first check only checks for very simple mistakes
+        # (mispelled versions of standard files or variable names).
+        CheckSyntaxCheap(settings.lex)
+        settings.lex.instream.close()
+        # Now read the file again.
+        # This time parse it using StaticObj.ReadTemplate().
+        # (This will allow us to check for deeper problems.)
+        del settings.lex
+        settings.lex = TemplateLexer(open(settings.infile, 'r'), 
+                                     settings.infile)
+        static_tree_root = StaticObj('', None) # The root of the static tree
+                                               # has name '' (equivalent to '/')
+        sys.stderr.write(g_program_name+':    parsing the class definitions...')
+        static_tree_root.Parse(settings.lex)
+
+        sys.stderr.write(' done\n'+g_program_name+':    looking up classes...')
+        static_tree_root.LookupStaticRefs()
+        sys.stderr.write(' done\n'+g_program_name+':    looking up @variables...')
+        AssignStaticVarPtrs(static_tree_root,
+                            search_instance_commands=False)
+        AssignStaticVarPtrs(static_tree_root,
+                            search_instance_commands=True)
+        sys.stderr.write(' done\n')
+        #sys.stderr.write(' done\n\nclass_def_tree = ' + str(static_tree_root) + '\n\n')
+
+        data_pair_coeffs_defined = set([])
+        data_bond_coeffs_defined = set([])
+        data_angle_coeffs_defined = set([])
+        data_dihedral_coeffs_defined = set([])
+        data_improper_coeffs_defined = set([])
+        in_pair_coeffs_defined = set([])
+        in_bond_coeffs_defined = set([])
+        in_angle_coeffs_defined = set([])
+        in_dihedral_coeffs_defined = set([])
+        in_improper_coeffs_defined = set([])
+
+        # Now check the static syntax
+        #  Here we check the contents of the the "write_once()" commands:
+        CheckSyntaxStatic(static_tree_root, 
+                          static_tree_root,
+                          settings.column_names,
+                          data_pair_coeffs_defined,
+                          data_bond_coeffs_defined,
+                          data_angle_coeffs_defined,
+                          data_dihedral_coeffs_defined,
+                          data_improper_coeffs_defined,
+                          in_pair_coeffs_defined,
+                          in_bond_coeffs_defined,
+                          in_angle_coeffs_defined,
+                          in_dihedral_coeffs_defined,
+                          in_improper_coeffs_defined,
+                          search_instance_commands=False)
+        #  Here we check the contents of the the "write()" commands:
+        CheckSyntaxStatic(static_tree_root, 
+                          static_tree_root,
+                          settings.column_names,
+                          data_pair_coeffs_defined,
+                          data_bond_coeffs_defined,
+                          data_angle_coeffs_defined,
+                          data_dihedral_coeffs_defined,
+                          data_improper_coeffs_defined,
+                          in_pair_coeffs_defined,
+                          in_bond_coeffs_defined,
+                          in_angle_coeffs_defined,
+                          in_dihedral_coeffs_defined,
+                          in_improper_coeffs_defined,
+                          search_instance_commands=True)
+
+
+        if 'bond' in static_tree_root.categories:
+
+            if ((len(data_bond_coeffs_defined) > 0) and 
+                (len(in_bond_coeffs_defined) > 0)):
+                raise InputError('---------------------------------------------------------------------\n'+
+                                 '     Syntax error: You can EITHER use \"bond_coeff\" commands\n'+
+                                 '                    OR you can have a \"Data Bond Coeffs\" section.\n'+
+                                 '     LAMMPS will not allow both (...as of late 2012)\n'+
+                                 '---------------------------------------------------------------------\n'+
+                                 g_no_check_msg)
+                                 #'     If this is no longer true, to override this error message you must\n'+
+                                 #'     disable error checking by running moltemplate with the -nocheck option.\n')
+            if len(data_bond_coeffs_defined) > 0:
+                bond_coeffs_defined = data_bond_coeffs_defined
+            else:
+                bond_coeffs_defined = in_bond_coeffs_defined
+
+            bond_bindings = static_tree_root.categories['bond'].bindings
+            for nd,bond_binding in bond_bindings.items():
+                if not nd.IsDeleted():
+                    if ((not (bond_binding in bond_coeffs_defined)) and
+                        (not HasWildCard(bond_binding.full_name)) and
+                        (not ('*' in bond_coeffs_defined))):
+                        raise InputError('---------------------------------------------------------------------\n'+
+                                         '     Syntax error: Missing bond coeff.\n\n'+
+                                         '  No coeffs for the \"'+bond_binding.full_name+'\" bond type have been\n'+
+                                         'defined, but a reference to that bond type was discovered\n'+
+                                         'near '+ErrorLeader(bond_binding.refs[0].srcloc.infile,
+                                                             bond_binding.refs[0].srcloc.lineno)+'.   Check this file and also check\n'
+                                         'your \"bond_coeff\" commands or your \"Data Bond Coeffs" section.\n'
+                                         '---------------------------------------------------------------------\n'+
+                                         g_no_check_msg)
+
+
+
+        if 'angle' in static_tree_root.categories:
+
+            if ((len(data_angle_coeffs_defined) > 0) and 
+                (len(in_angle_coeffs_defined) > 0)):
+                raise InputError('---------------------------------------------------------------------\n'+
+                                 '     Syntax error: You can EITHER use \"angle_coeff\" commands\n'+
+                                 '                    OR you can have a \"Data Angle Coeffs\" section.\n'+
+                                 '     LAMMPS will not allow both (...as of late 2012)\n'+
+                                 '---------------------------------------------------------------------\n'+
+                                 g_no_check_msg)
+                                 #'     If this is no longer true, to override this error message you must\n'+
+                                 #'     disable error checking by running moltemplate with the -nocheck option.\n')
+            if len(data_angle_coeffs_defined) > 0:
+                angle_coeffs_defined = data_angle_coeffs_defined
+            else:
+                angle_coeffs_defined = in_angle_coeffs_defined
+
+            angle_bindings = static_tree_root.categories['angle'].bindings
+            for nd,angle_binding in angle_bindings.items():
+                if not nd.IsDeleted():
+                    if ((not (angle_binding in angle_coeffs_defined)) and
+                        #(not HasWildCard(angle_binding.full_name)) and
+                        (not ('*' in angle_coeffs_defined))):
+                        raise InputError('---------------------------------------------------------------------\n'+
+                                         '     Syntax error: Missing angle coeff.\n\n'+
+                                         '  No coeffs for the \"'+angle_binding.full_name+'\" angle type have been\n'+
+                                         'defined, but a reference to that angle type was discovered\n'+
+                                         'near '+ErrorLeader(angle_binding.refs[0].srcloc.infile,
+                                                             angle_binding.refs[0].srcloc.lineno)+'.   Check this file and\n'
+                                         'also check your \"angle_coeff\" commands or your \"Data Angle Coeffs" section.\n'+
+                                         '---------------------------------------------------------------------\n'+
+                                         g_no_check_msg)
+
+
+
+        if 'dihedral' in static_tree_root.categories:
+
+            if ((len(data_dihedral_coeffs_defined) > 0) and 
+                (len(in_dihedral_coeffs_defined) > 0)):
+                raise InputError('---------------------------------------------------------------------\n'+
+                                 '     Syntax error: You can EITHER use \"dihedral_coeff\" commands\n'+
+                                 '                    OR you can have a \"Data Dihedral Coeffs\" section.\n'+
+                                 '     LAMMPS will not allow both (...as of late 2012)\n'+
+                                 '---------------------------------------------------------------------\n'+
+                                 g_no_check_msg)
+                                 #'     If this is no longer true, to override this error message you must\n'+
+                                 #'     disable error checking by running moltemplate with the -nocheck option.\n')
+            if len(data_dihedral_coeffs_defined) > 0:
+                dihedral_coeffs_defined = data_dihedral_coeffs_defined
+            else:
+                dihedral_coeffs_defined = in_dihedral_coeffs_defined
+
+            dihedral_bindings = static_tree_root.categories['dihedral'].bindings
+            for nd,dihedral_binding in dihedral_bindings.items():
+                if not nd.IsDeleted():
+                    if ((not (dihedral_binding in dihedral_coeffs_defined)) and
+                        #(not HasWildCard(dihedral_binding.full_name)) and
+                        (not ('*' in dihedral_coeffs_defined))):
+                        raise InputError('---------------------------------------------------------------------\n'+
+                                         '     Syntax error: Missing dihedral coeff.\n\n'+
+                                         '  No coeffs for the \"'+dihedral_binding.full_name+'\" dihedral type have been\n'+
+                                         'defined, but a reference to that dihedral type was discovered\n'+
+                                         'near '+ErrorLeader(dihedral_binding.refs[0].srcloc.infile,
+                                                             dihedral_binding.refs[0].srcloc.lineno)+'.   Check this file and\n'
+                                         'also check your \"dihedral_coeff\" commands or your \"Data Dihedral Coeffs" section.\n'+
+                                         '---------------------------------------------------------------------\n'+
+                                         g_no_check_msg)
+
+
+        if 'improper' in static_tree_root.categories:
+
+            if ((len(data_improper_coeffs_defined) > 0) and 
+                (len(in_improper_coeffs_defined) > 0)):
+                raise InputError('---------------------------------------------------------------------\n'+
+                                 '     Syntax error: You can EITHER use \"improper_coeff\" commands\n'+
+                                 '                    OR you can have a \"Data Improper Coeffs\" section.\n'+
+                                 '     LAMMPS will not allow both (...as of late 2012)\n'+
+                                 '---------------------------------------------------------------------\n'+
+                                 g_no_check_msg)
+                                 #'     If this is no longer true, to override this error message you must\n'+
+                                 #'     disable error checking by running moltemplate with the -nocheck option.\n')
+            if len(data_improper_coeffs_defined) > 0:
+                improper_coeffs_defined = data_improper_coeffs_defined
+            else:
+                improper_coeffs_defined = in_improper_coeffs_defined
+
+            improper_bindings = static_tree_root.categories['improper'].bindings
+            for nd,improper_binding in improper_bindings.items():
+                if not nd.IsDeleted():
+                    if ((not (improper_binding in improper_coeffs_defined)) and
+                        #(not HasWildCard(improper_binding.full_name)) and
+                        (not ('*' in improper_coeffs_defined))):
+                        raise InputError('---------------------------------------------------------------------\n'+
+                                         '     Syntax error: Missing improper coeff.\n\n'+
+                                         '  No coeffs for the \"'+improper_binding.full_name+'\" improper type have been\n'+
+                                         'defined, but a reference to that improper type was discovered\n'+
+                                         'near '+ErrorLeader(improper_binding.refs[0].srcloc.infile,
+                                                             improper_binding.refs[0].srcloc.lineno)+'.   Check this file and\n'
+                                         'also check your \"improper_coeff\" commands or your \"Data Improper Coeffs" section.\n'+
+                                         '---------------------------------------------------------------------\n'+
+                                         g_no_check_msg)
+
+
+        if 'atom' in static_tree_root.categories:
+
+            if ((len(data_pair_coeffs_defined) > 0) and 
+                (len(in_pair_coeffs_defined) > 0)):
+                raise InputError('---------------------------------------------------------------------\n'+
+                                 '     Syntax error: You can EITHER use \"pair_coeff\" commands\n'+
+                                 '                    OR you can have a \"Data Pair Coeffs\" section.\n'+
+                                 '     LAMMPS will not allow both (...as of late 2012)\n'+
+                                 '---------------------------------------------------------------------\n'+
+                                 g_no_check_msg)
+                                 #'     If this is no longer true, to override this error message you must\n'+
+                                 #'     disable error checking by running moltemplate with the -nocheck option.\n')
+
+            if len(data_pair_coeffs_defined) > 0:
+                pair_coeffs_defined = data_pair_coeffs_defined
+            else:
+                pair_coeffs_defined = in_pair_coeffs_defined
+
+            atom_bindings = static_tree_root.categories['atom'].bindings
+            for nd,atom_binding in atom_bindings.items():
+                if not nd.IsDeleted():
+                    if ((not ((atom_binding,atom_binding) 
+                              in 
+                              pair_coeffs_defined)) and
+                        (not HasWildCard(atom_binding.full_name)) and
+                        (not (('*','*') in pair_coeffs_defined))):
+                        raise InputError('---------------------------------------------------------------------\n'+
+                                         '     Syntax error: Missing pair coeff.\n\n'+
+                                         '  No pair coeffs for the \"'+atom_binding.full_name+'\" atom type have been\n'+
+                                         'defined, but a reference to that atom type was discovered\n'+
+                                         'near '+ErrorLeader(atom_binding.refs[0].srcloc.infile,
+                                                             atom_binding.refs[0].srcloc.lineno)+'.   Check this file and\n'
+                                         'also check your \"pair_coeff\" commands or your \"Data Pair Coeffs" section.\n\n'+
+                                         g_no_check_msg)
+        #else:
+        #    raise InputError('Error: No atom types (@atom) have been defined.\n')
+
+        sys.stderr.write(g_program_name+': -- No errors detected. --\n')
+        exit(0)
+
+    except (ValueError, InputError) as err:
+        sys.stderr.write('\n'+str(err)+'\n')
+        sys.exit(1)
+
diff --git a/tools/moltemplate/src/lttree_postprocess.py b/tools/moltemplate/src/lttree_postprocess.py
new file mode 100755
index 0000000000..793752aacd
--- /dev/null
+++ b/tools/moltemplate/src/lttree_postprocess.py
@@ -0,0 +1,335 @@
+#!/usr/bin/env python
+
+"""
+    lttree_postprocess.py
+    This is a stand-alone python script which checks the files created by
+    lttree.py to insure that the standard instance-variables ($variables)
+    have all been defined.  This script performs a task which is very similar
+    to the task performed by lttree_check.py.  This script attempts to detect
+    mistakes in the names of $atom, $bond, $angle, $dihedral, $improper, & $mol
+    variables.
+
+"""
+
+import sys
+from lttree_styles import *
+from ttree_lex import ExtractCatName
+
+g_program_name = __file__.split('/')[-1]  # = 'lttree_postprocess.py'
+g_version_str  = '0.4'
+g_date_str     = '2012-12-12'
+atom_style = 'full'
+ttree_assignments_fname = 'ttree_assignments.txt'
+defined_mols = set([])
+defined_atoms = set([])
+defined_bonds = set([])
+defined_angles = set([])
+defined_dihedrals = set([])
+defined_impropers = set([])
+
+g_no_check_msg = \
+  '(To override this error, run moltemplate using the \"-nocheck\" argument.)\n'
+
+if len(sys.argv) > 1:
+    for i in range(0,len(sys.argv)):
+        if ((sys.argv[i].lower() == '-atomstyle') or 
+            (sys.argv[i].lower() == '-atom-style') or 
+            (sys.argv[i].lower() == '-atom_style')):
+            if i+1 >= len(sys.argv):
+                raise InputError('Error('+g_program_name+'): The '+sys.argv[i]+' flag should be followed by a LAMMPS\n'
+                                 '       atom_style name (or single quoted string containing a space-separated\n'
+                                 '       list of column names such as: atom-ID atom-type q x y z molecule-ID.)\n')
+
+            atom_style = sys.argv[i+1]
+        elif ((sys.argv[i].lower() == '-ttreeassignments') or
+              (sys.argv[i].lower() == '-ttree-assignments') or
+              (sys.argv[i].lower() == '-ttree_assignments')):
+            if i+1 >= len(sys.argv):
+                raise InputError('Error('+g_program_name+'): The '+sys.argv[i]+' flag should be followed by \n'
+                                 '       a file containing the variable bindings created by ttree/moltemplate.\n')
+            ttree_assignments_fname = sys.argv[i+1]
+        else:
+            pass # ignore other arguments (they are intended for lttree.py)
+
+
+atom_column_names = AtomStyle2ColNames(atom_style)
+i_atomid = 0
+i_molid = -1
+for i in range(0,len(atom_column_names)):
+    if atom_column_names[i].lower() == 'atom-id':
+        i_atomid = i
+    elif atom_column_names[i].lower() == 'molecule-id':
+        i_molid = i
+i_max_column = max(i_atomid, i_molid)
+
+
+# The following variables are defined in "lttree_styles.py"
+#data_atoms="Data Atoms"
+#data_masses="Data Masses"
+#data_velocities="Data Velocities"
+#data_bonds="Data Bonds"
+#data_angles="Data Angles"
+#data_dihedrals="Data Dihedrals"
+#data_impropers="Data Impropers"
+
+
+sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+'\n')
+
+try:
+    # ------------ defined_atoms ------------
+    try:
+        f = open(data_atoms+'.template', 'r')
+    except:
+        raise InputError('Error('+g_program_name+'): Unable to open file\n'+
+                         '\"'+data_atoms+'.template\"\n'
+                         '       for reading.  (Do your files lack a \"'+data_atoms+'\" section?)\n'
+                         +g_no_check_msg+'\n')
+
+    for line_orig in f:
+        ic = line_orig.find('#')
+        if ic != -1:
+            line = line_orig[:ic]
+        else:
+            line = line_orig.rstrip('\n')
+
+        tokens = line.strip().split()
+        if len(tokens) == 0:
+            pass
+        elif len(tokens) <= i_max_column:
+            raise InputError('Error('+g_program_name+'): The following line from\n'
+                             '     "\"'+data_atoms+'.template\" has bad format:\n\n'
+                             +line_orig+'\n'
+                             '     This my probably an internal error. (Feel free to contact the developer.)\n'
+                             +g_no_check_msg+'\n')
+        else:
+            defined_atoms.add(tokens[i_atomid])
+            if i_molid != -1:
+                defined_mols.add(tokens[i_molid])
+
+    f.close()
+
+
+    # ------------ defined_bonds ------------
+    try:
+        f = open(data_bonds+'.template', 'r')
+
+        for line_orig in f:
+            ic = line_orig.find('#')
+            if ic != -1:
+                line = line_orig[:ic]
+            else:
+                line = line_orig.rstrip('\n')
+
+            tokens = line.strip().split()
+            if len(tokens) == 0:
+                pass
+            elif len(tokens) < 4:
+                raise InputError('Error('+g_program_name+'): The following line from\n'
+                                 '     "\"'+data_bonds+'.template\" has bad format:\n\n'
+                                 +line_orig+'\n'
+                                 '     This my probably an internal error. (Feel free to contact the developer.)\n'
+                                 +g_no_check_msg+'\n')
+            else:
+                defined_bonds.add(tokens[0])
+        f.close()
+    except:
+        pass # Defining bonds (stored in the data_bonds file) is optional
+
+
+    # ------------ defined_angles ------------
+    try:
+        f = open(data_angles+'.template', 'r')
+        for line_orig in f:
+            ic = line_orig.find('#')
+            if ic != -1:
+                line = line_orig[:ic]
+            else:
+                line = line_orig.rstrip('\n')
+
+            tokens = line.strip().split()
+            if len(tokens) == 0:
+                pass
+            elif len(tokens) < 5:
+                raise InputError('Error('+g_program_name+'): The following line from\n'
+                                 '     "\"'+data_angles+'.template\" has bad format:\n\n'
+                                 +line_orig+'\n'
+                                 '     This my probably an internal error. (Feel free to contact the developer.)\n'
+                                 +g_no_check_msg+'\n')
+            else:
+                defined_angles.add(tokens[0])
+        f.close()
+    except:
+        pass # Defining angles (stored in the data_angles file) is optional
+
+
+    # ------------ defined_dihedrals ------------
+    try:
+        f = open(data_dihedrals+'.template', 'r')
+        for line_orig in f:
+            ic = line_orig.find('#')
+            if ic != -1:
+                line = line_orig[:ic]
+            else:
+                line = line_orig.rstrip('\n')
+
+            tokens = line.strip().split()
+            if len(tokens) == 0:
+                pass
+            elif len(tokens) < 6:
+                raise InputError('Error('+g_program_name+'): The following line from\n'
+                                 '     "\"'+data_dihedrals+'.template\" has bad format:\n\n'
+                                 +line_orig+'\n'
+                                 '     This my probably an internal error. (Feel free to contact the developer.)\n'
+                                 +g_no_check_msg+'\n')
+            else:
+                defined_dihedrals.add(tokens[0])
+        f.close()
+    except:
+        pass #Defining dihedrals (stored in the data_dihedrals file) is optional
+
+
+    # ------------ defined_impropers ------------
+    try:
+        f = open(data_impropers+'.template', 'r')
+
+        for line_orig in f:
+            ic = line_orig.find('#')
+            if ic != -1:
+                line = line_orig[:ic]
+            else:
+                line = line_orig.rstrip('\n')
+
+            tokens = line.strip().split()
+            if len(tokens) == 0:
+                pass
+            elif len(tokens) < 6:
+                raise InputError('Error('+g_program_name+'): The following line from\n'
+                                 '     "\"'+data_impropers+'.template\" has bad format:\n\n'
+                                 +line_orig+'\n'
+                                 '     This my probably an internal error. (Feel free to contact the developer.)\n'
+                                 +g_no_check_msg+'\n')
+            else:
+                defined_impropers.add(tokens[0])
+        f.close()
+    except:
+        pass #Defining impropers (stored in the data_impropers file) is optional
+
+
+
+
+    # ---- Check ttree_assignments to make sure variables are defined ----
+
+    try:
+        f = open(ttree_assignments_fname, 'r')
+    except:
+        raise InputError('Error('+g_program_name+'): Unable to open file\n'+
+                         '\"'+ttree_assignments_fname+'\"\n'
+                         '       for reading.  (Do your files lack a \"'+data_atoms+'\" section?)\n'
+                         +g_no_check_msg+'\n')
+
+    for line_orig in f:
+
+        ic = line_orig.find('#')
+        if ic != -1:
+            line = line_orig[:ic]
+            usage_location_str = 'near ' + line_orig[ic+1:]
+        else:
+            line = line_orig.rstrip('\n')
+            usage_location_str = ''
+        
+        tokens = line.strip().split()
+        if len(tokens) == 0:
+            pass
+        if len(tokens) > 0:
+            # This file contains a list of variables of the form:
+            #
+            # @/atom:MoleculeType1:C    1
+            # @/atom:MoleculeType1:H    2
+            # @/atom:MoleculeType2:N    3
+            # $/atom:molecule1:N1    1
+            # $/atom:molecule1:C1    2
+            #   :
+            # $/atom:molecule1141:CH    13578
+            # $/atom:molecule1142:N3    13579
+            #   :
+            # We only care about instance variables (which use the '$' prefix)
+            # Lines corresponding to static variables (which use the '@' prefix)
+            # are ignored during this pass.
+            i_prefix = tokens[0].find('$')
+            if i_prefix != -1:
+                descr_str = tokens[0][i_prefix+1:]
+                cat_name = ExtractCatName(descr_str)
+
+                if ((cat_name == 'atom') and
+                    (tokens[0] not in defined_atoms)):
+                    raise InputError('Error('+g_program_name+'): '+usage_location_str+'\n'+
+                                     '      Reference to undefined $atom:\n\n'
+                                     '            '+tokens[0]+'     (<--full name)\n\n'+
+                                     '      (If that atom belongs to a molecule (or other subunit), make sure that\n'+
+                                     '       you specified the correct path which leads to it (using / and ..))\n\n'+
+                                     g_no_check_msg)
+
+                elif ((cat_name == 'bond') and
+                    (tokens[0] not in defined_bonds)):
+                    raise InputError('Error('+g_program_name+'): '+usage_location_str+'\n'+
+                                     '      Reference to undefined $bond:\n\n'
+                                     '            '+tokens[0]+'     (<--full name)\n\n'+
+                                     '      (If that bond belongs to a molecule (or other subunit), make sure that\n'+
+                                     '       you specified the correct path which leads to it (using / and ..))\n\n'+
+                                     g_no_check_msg)
+
+                elif ((cat_name == 'angle') and
+                    (tokens[0] not in defined_angles)):
+                    raise InputError('Error('+g_program_name+'): '+usage_location_str+'\n'+
+                                     '      Reference to undefined $angle:\n\n'+
+                                     '            '+tokens[0]+'     (<--full name)\n\n'+
+                                     '      (If that angle belongs to a molecule (or other subunit), make sure that\n'+
+                                     '       you specified the correct path which leads to it (using / and ..))\n\n'+
+                                     g_no_check_msg)
+
+                elif ((cat_name == 'dihedral') and
+                    (tokens[0] not in defined_dihedrals)):
+                    raise InputError('Error('+g_program_name+'): '+usage_location_str+'\n\n'+
+                                     '      Reference to undefined $dihedral:\n\n'
+                                     '            '+tokens[0]+'     (<--full name)\n\n'+
+                                     '    (If that dihedral belongs to a molecule (or other subunit), make sure that\n'+
+                                     '     you specified the correct path which leads to it (using / and ..))\n\n'+
+                                     g_no_check_msg)
+
+                elif ((cat_name == 'improper') and
+                    (tokens[0] not in defined_impropers)):
+                    raise InputError('Error('+g_program_name+'): '+usage_location_str+'\n'+
+                                     '      Reference to undefined $improper:\n\n'
+                                     '            '+tokens[0]+'     (<--full name)\n\n'+
+                                     '    (If that improper belongs to a molecule (or other subunit), make sure that\n'+
+                                     '     you specified the correct path which leads to it (using / and ..))\n\n'+
+                                     g_no_check_msg)
+
+                # I used to generate an error when a users defines a $mol 
+                # variable but does not associate any atoms with it (or if the
+                # user systematically deletes all the atoms in that molecule),
+                # but I stopped this practice.
+                # I don't think there is any real need to complain if some
+                # molecule id numbers are undefined.  LAMMPS does not care.
+                #
+                #elif ((cat_name == 'mol') and
+                #    (tokens[0] not in defined_mols)):
+                #    raise InputError('Error('+g_program_name+'): '+usage_location_str+'\n'+
+                #                     '      Reference to undefined $mol (molecule-ID) variable:\n\n'
+                #                     '            '+tokens[0]+'     (<--full name)\n\n'+
+                #                     '    (If that molecule is part of a larger molecule, then make sure that\n'+
+                #                     '     you specified the correct path which leads to it (using / and ..))\n\n'+
+                #                     g_no_check_msg)
+
+
+    f.close()
+
+    sys.stderr.write(g_program_name+': -- No errors detected. --\n')
+    exit(0)
+
+
+
+except (ValueError, InputError) as err:
+    sys.stderr.write('\n'+str(err)+'\n')
+    sys.exit(1)
+
diff --git a/tools/moltemplate/src/lttree_styles.py b/tools/moltemplate/src/lttree_styles.py
new file mode 100644
index 0000000000..ec9c9a0348
--- /dev/null
+++ b/tools/moltemplate/src/lttree_styles.py
@@ -0,0 +1,239 @@
+#!/usr/bin/env python
+# -*- coding: utf-8 -*-
+
+# Author: Andrew Jewett (jewett.aij at g mail)
+#         http://www.chem.ucsb.edu/~sheagroup
+# License: 3-clause BSD License  (See LICENSE.TXT)
+# Copyright (c) 2012, Regents of the University of California
+# All rights reserved.
+
+from ttree_lex import InputError
+
+
+# Users of lttree typically generate the following files:
+# The variable below refer to file names generated by 
+# write() and write_once() commands in a lttree-file.
+# (I keep changing my mind what I want these names to be.)
+data_prefix="Data "
+data_prefix_no_space="Data"
+data_atoms="Data Atoms"
+data_masses="Data Masses"
+data_velocities="Data Velocities"
+data_bonds="Data Bonds"
+data_bond_list="Data Bond List"
+data_angles="Data Angles"
+data_dihedrals="Data Dihedrals"
+data_impropers="Data Impropers"
+data_bond_coeffs="Data Bond Coeffs"
+data_angle_coeffs="Data Angle Coeffs"
+data_dihedral_coeffs="Data Dihedral Coeffs"
+data_improper_coeffs="Data Improper Coeffs"
+data_pair_coeffs="Data Pair Coeffs"
+
+# interactions-by-type (not id. This is not part of the LAMMPS standard.)
+data_bonds_by_type="Data Bonds By Type"
+data_angles_by_type="Data Angles By Type"
+data_dihedrals_by_type="Data Dihedrals By Type"
+data_impropers_by_type="Data Impropers By Type"
+
+# class2 data sections
+data_bondbond_coeffs="Data BondBond Coeffs"
+data_bondangle_coeffs="Data BondAngle Coeffs"
+data_middlebondtorsion_coeffs="Data MiddleBondTorsion Coeffs"
+data_endbondtorsion_coeffs="Data EndBondTorsion Coeffs"
+data_angletorsion_coeffs="Data AngleTorsion Coeffs"
+data_angleangletorsion_coeffs="Data AngleAngleTorsion Coeffs"
+data_bondbond13_coeffs="Data BondBond13 Coeffs"
+data_angleangle_coeffs="Data AngleAngle Coeffs"
+
+# sections for non-point-like particles:
+data_ellipsoids="Data Ellipsoids"
+data_lines="Data Lines"
+data_triangles="Data Triangles"
+
+# periodic boundary conditions
+data_boundary="Data Boundary"
+# (for backward compatibility), an older version of this file was named:
+data_pbc="Data PBC"
+
+# The files are fragments of a LAMMPS data file (see "read_data").
+# In addition, moltemplate may also generate the following files:
+in_prefix="In "
+in_prefix_no_space="In"
+in_init="In Init"
+in_settings="In Settings"
+in_coords="In Coords"
+# These files represent different sections of the LAMMPS input script.
+
+
+
+# Atom Styles in LAMMPS as of 2011-7-29
+g_style_map = {'angle':     ['atom-ID','molecule-ID','atom-type','x','y','z'],
+               'atomic':    ['atom-ID','atom-type','x','y','z'],
+               'bond':      ['atom-ID','molecule-ID','atom-type','x','y','z'],
+               'charge':    ['atom-ID','atom-type','q','x','y','z'],
+               'dipole':    ['atom-ID','atom-type','q','x','y','z','mux','muy','muz'],
+               'electron':  ['atom-ID','atom-type','q','spin','eradius','x','y','z'],
+               'ellipsoid': ['atom-ID','atom-type','x','y','z','quatw','quati','quatj','quatk'],
+               'full':      ['atom-ID','molecule-ID','atom-type','q','x','y','z'],
+               'line':      ['atom-ID','molecule-ID','atom-type','lineflag','density','x','y','z'],
+               'meso':      ['atom-ID','atom-type','rho','e','cv','x','y','z'],
+               'molecular': ['atom-ID','molecule-ID','atom-type','x','y','z'],
+               'peri':      ['atom-ID','atom-type','volume','density','x','y','z'],
+               'sphere':    ['atom-ID','atom-type','diameter','density','x','y','z'],
+               'tri':       ['atom-ID','molecule-ID','atom-type','triangleflag','density','x','y','z'],
+               'wavepacket':['atom-ID','atom-type','charge','spin','eradius','etag','cs_re','cs_im','x','y','z'],
+               'hybrid':    ['atom-ID','atom-type','x','y','z'],
+               # The following styles were removed from LAMMPS as of 2012-3
+               'colloid':   ['atom-ID','atom-type','x','y','z'],
+               'granular':  ['atom-ID','atom-type','diameter','density','x','y','z']}
+
+
+
+
+def AtomStyle2ColNames(atom_style_string):
+
+    atom_style_string = atom_style_string.strip()
+    if len(atom_style_string) == 0:
+        raise InputError('Error: Invalid atom_style\n'
+                         '       (The atom_style command was followed by an empty string.)\n')
+    atom_style_args = atom_style_string.split()
+    atom_style      = atom_style_args[0]
+
+    hybrid_args     = atom_style_args[1:]
+    if (atom_style not in g_style_map):
+        if (len(atom_style_args) >= 2):
+            # If the atom_style_string includes at least 2 words, then we 
+            # interpret this as a list of the individual column names
+            return atom_style_args
+        else:
+            raise InputError('Error: Unrecognized atom_style: \"'+atom_style+'\"\n')
+
+    if (atom_style != 'hybrid'):
+        return g_style_map[atom_style]
+    else:
+        column_names = ['atom-ID','atom-type','x','y','z']
+        if (len(hybrid_args)==0):
+                raise InputError('Error: atom_style hybrid must be followed by a sub_style.\n')
+        for sub_style in hybrid_args:
+            if (sub_style not in g_style_map):
+                raise InputError('Error: Unrecognized atom_style: \"'+sub_style+'\"\n')
+            for cname in g_style_map[sub_style]:
+                if cname not in column_names:
+                    column_names.append(cname)
+
+        return column_names
+
+
+def ColNames2AidAtypeMolid(column_names):
+    # Because of the diversity of ways that these 
+    # numbers are referred to in the LAMMPS documentation,
+    # we have to be flexible and allow the user to refer
+    # to these quantities in a variety of ways.
+    # Hopefully this covers everything:
+
+    if 'atom-ID' in column_names:
+        i_atomid = column_names.index('atom-ID')
+    elif 'atom−ID' in column_names: # (− is the character used in the manual)
+        i_atomid = column_names.index('atom−ID')
+    elif 'atomID' in column_names:
+        i_atomid = column_names.index('atomID')
+    elif 'atomid' in column_names:
+        i_atomid = column_names.index('atomid')
+    elif 'id' in column_names:
+        i_atomid = column_names.index('id')
+    elif 'atom' in column_names:
+        i_atomid = column_names.index('atom')
+    elif '$atom' in column_names:
+        i_atomid = column_names.index('$atom')
+    else:
+        raise InputError('Error: List of column names lacks an \"atom-ID\"\n')
+
+    if 'atom-type' in column_names:
+        i_atomtype = column_names.index('atom-type')
+    elif 'atom−type' in column_names: # (− hyphen character used in manual)
+        i_atomtype = column_names.index('atom−type')
+    elif 'atomtype' in column_names:
+        i_atomtype = column_names.index('atomtype')
+    elif 'type' in column_names:
+        i_atomtype = column_names.index('type')
+    elif '@atom' in column_names:
+        i_atomtype = column_names.index('@atom')
+    else:
+        raise InputError('Error: List of column names lacks an \"atom-type\"\n')
+
+    i_molid = None
+    if 'molecule-ID' in column_names:
+        i_molid = column_names.index('molecule-ID')
+    elif 'molecule−ID' in column_names: # (− hyphen character used in manual)
+        i_molid = column_names.index('molecule−ID')
+    elif 'moleculeID' in column_names:
+        i_molid = column_names.index('moleculeID')
+    elif 'moleculeid' in column_names:
+        i_molid = column_names.index('moleculeid')
+    elif 'molecule' in column_names:
+        i_molid = column_names.index('molecule')
+    elif 'molID' in column_names:
+        i_molid = column_names.index('molID')
+    elif 'molid' in column_names:
+        i_molid = column_names.index('molid')
+    elif 'mol' in column_names:
+        i_molid = column_names.index('mol')
+    elif '$mol' in column_names:
+        i_molid = column_names.index('$mol')
+    else:
+        pass # some atom_types do not have a valid molecule-ID
+
+    return i_atomid, i_atomtype, i_molid
+
+
+
+def ColNames2Coords(column_names):
+    """ Which of the columns correspond to coordinates 
+        which must be transformed using rigid-body 
+        (affine: rotation + translation) transformations?
+        This function outputs a list of lists of triplets of integers.
+
+    """
+    i_x = None
+    i_y = None
+    i_z = None
+    if 'x' in column_names:
+        i_x = column_names.index('x')
+    if 'y' in column_names:
+        i_y = column_names.index('y')
+    if 'z' in column_names:
+        i_z = column_names.index('z')
+    if (((i_x != None) != (i_y != None)) or
+        ((i_y != None) != (i_z != None)) or
+        ((i_z != None) != (i_x != None))):
+        raise InputError('Error: custom atom_style list must define x, y, and z.\n')
+    return [[i_x, i_y, i_z]]
+
+
+def ColNames2Vects(column_names):
+    """ Which of the columns correspond to coordinates 
+        which must be transformed using rotations?
+        Some coordinates like dipole moments and 
+        ellipsoid orientations should only be rotated
+        (not translated).
+        This function outputs a list of lists of triplets of integers.
+
+    """
+    vects = []
+    i_mux = None
+    i_muy = None
+    i_muz = None
+    if 'mux' in column_names:
+        i_mux = column_names.index('mux')
+    if 'muy' in column_names:
+        i_muy = column_names.index('muy')
+    if 'muz' in column_names:
+        i_muz = column_names.index('muz')
+    if (((i_mux != None) != (i_muy != None)) or
+        ((i_muy != None) != (i_muz != None)) or
+        ((i_muz != None) != (i_mux != None))):
+        raise InputError('Error: custom atom_style list must define mux, muy, and muz or none.\n')
+    if i_mux != None:
+        vects.append([i_mux, i_muy, i_muz])
+    return vects
diff --git a/tools/moltemplate/src/moltemplate.sh b/tools/moltemplate/src/moltemplate.sh
new file mode 100755
index 0000000000..d7b280d4e1
--- /dev/null
+++ b/tools/moltemplate/src/moltemplate.sh
@@ -0,0 +1,1981 @@
+#!/usr/bin/env bash
+# (note: Classic Bourne shell (#!/bin/sh) also seems to work.)
+
+
+# Author: Andrew Jewett (jewett.aij at g mail)
+#         http://www.chem.ucsb.edu/~sheagroup
+# License: 3-clause BSD License  (See LICENSE.TXT)
+# Copyright (c) 2012, Regents of the University of California
+# All rights reserved.
+
+G_PROGRAM_NAME="moltemplate.sh"
+G_VERSION="1.29"
+G_DATE="2014-12-19"
+
+echo "${G_PROGRAM_NAME} v${G_VERSION} ${G_DATE}" >&2
+echo "" >&2
+
+# Check for python:
+# I prefer python over python3 because python3 requires slightly
+# more memory.  Use regular python (ie 2.7) when available.
+
+if which python > /dev/null; then 
+    PYTHON_COMMAND='python'
+elif which python3 > /dev/null; then 
+    PYTHON_COMMAND='python3'
+else
+    echo "Error:  $G_PROGRAM_NAME requires python or python3" >&2
+    exit 1
+fi
+  
+
+# First, determine the directory in which this shell script is located.
+# (The python script files should also be located here as well.)
+#SCRIPT_DIR=$(dirname $0)
+SCRIPT_DIR=`dirname "$0"`
+
+
+MSG_BAD_INSTALL=$(cat <<EOF
+
+INSTALLATION ERROR:
+Follow the instructions in the "Installation" chapter of the moltemplate manual.
+(Note: You may need to log out and log in again before the changes take effect.)
+
+EOF
+)
+
+
+ERR_BAD_INSTALL()
+{
+  echo "$MSG_BAD_INSTALL" >&2
+  exit 1
+}
+
+
+ERR_INTERNAL()
+{
+  echo "    !!!!!!   Possible internal error  !!!!!!" >&2
+  echo "This could be a bug in moltemplate." >&2
+  echo "Please report this error." >&2
+  echo "(And please include the last few lines of moltemplate output preceeding this.)" >&2
+  echo "  Thank you." >&2
+  exit 100
+}
+
+
+MOLTEMPLATE_FILES_NEEDED=$(cat <<EOF
+ttree.py
+lttree.py
+lttree_check.py
+lttree_postprocess.py
+nbody_by_type.py
+nbody_fix_ttree_assignments.py
+nbody_reorder_atoms.py
+pdbsort.py
+postprocess_input_script.py
+remove_duplicate_atoms.py
+remove_duplicates_nbody.py
+renumber_DATA_first_column.py
+ttree_render.py
+dump2data.py
+raw2data.py
+EOF
+)
+
+
+
+OIFS=$IFS
+#IFS=$'\n'
+IFS="
+"
+    
+for f in $MOLTEMPLATE_FILES_NEEDED; do
+    if [ ! -s "${SCRIPT_DIR}/$f" ]; then
+        echo "Error: Missing file \"${SCRIPT_DIR}/$f\"" >&2
+        ERR_BAD_INSTALL
+    fi
+done
+IFS=$OIFS
+
+
+
+IMOLPATH=""
+if [ -n "${MOLTEMPLATE_PATH}" ]; then
+  IMOLPATH="-importpath \"${MOLTEMPLATE_PATH}\""
+fi
+
+# command that invokes lttree.py
+LTTREE_COMMAND="$PYTHON_COMMAND \"${SCRIPT_DIR}/lttree.py\" ${IMOLPATH}"
+
+# command that invokes lttree_check.py
+LTTREE_CHECK_COMMAND="$PYTHON_COMMAND \"${SCRIPT_DIR}/lttree_check.py\" ${IMOLPATH}"
+
+# command that invokes lttree_postprocess.py
+LTTREE_POSTPROCESS_COMMAND="$PYTHON_COMMAND \"${SCRIPT_DIR}/lttree_postprocess.py\" ${IMOLPATH}"
+
+
+# -----------------------------------------------------------
+# If everything worked, then running ttree usually 
+# generates the following files:
+#
+# Users of lttree typically generate the following files:
+# The variable below refer to file names generated by 
+# write() and write_once() commands in a lttree-file.
+# (I keep changing my mind what I want these names to be.)
+data_prefix="Data "
+data_prefix_no_space="Data"
+data_header="Data Header"
+data_atoms="Data Atoms"
+data_masses="Data Masses"
+data_velocities="Data Velocities"
+data_bonds="Data Bonds"
+data_bond_list="Data Bond List"
+data_angles="Data Angles"
+data_dihedrals="Data Dihedrals"
+data_impropers="Data Impropers"
+data_bond_coeffs="Data Bond Coeffs"
+data_angle_coeffs="Data Angle Coeffs"
+data_dihedral_coeffs="Data Dihedral Coeffs"
+data_improper_coeffs="Data Improper Coeffs"
+data_pair_coeffs="Data Pair Coeffs"
+
+# interactions-by-type (not id. This is not part of the LAMMPS standard.)
+data_bonds_by_type="Data Bonds By Type"
+data_angles_by_type="Data Angles By Type"
+data_dihedrals_by_type="Data Dihedrals By Type"
+data_impropers_by_type="Data Impropers By Type"
+
+# class2 data sections
+data_bondbond_coeffs="Data BondBond Coeffs"
+data_bondangle_coeffs="Data BondAngle Coeffs"
+data_middlebondtorsion_coeffs="Data MiddleBondTorsion Coeffs"
+data_endbondtorsion_coeffs="Data EndBondTorsion Coeffs"
+data_angletorsion_coeffs="Data AngleTorsion Coeffs"
+data_angleangletorsion_coeffs="Data AngleAngleTorsion Coeffs"
+data_bondbond13_coeffs="Data BondBond13 Coeffs"
+data_angleangle_coeffs="Data AngleAngle Coeffs"
+
+# sections for non-point-like particles:
+data_ellipsoids="Data Ellipsoids"
+data_lines="Data Lines"
+data_triangles="Data Triangles"
+
+# periodic boundary conditions
+data_boundary="Data Boundary"
+# (for backward compatibility), an older version of this file was named:
+data_pbc="Data PBC"
+
+# ---------------------------------------------------------------
+# Note: The files above are fragments of a LAMMPS data file.
+# In addition, moltemplate will probably also generate the following files:
+# (These files represent different sections of the LAMMPS input script.)
+# ---------------------------------------------------------------
+
+in_prefix="In "
+in_prefix_no_space="In"
+in_init="In Init"
+in_settings="In Settings"
+in_coords="In Coords"
+
+#     If present, the various "In " files contain commands which should be 
+#     included by the user in their LAMMPS input script. (This task is left
+#     to the user.) However, the "Data " files are processed and pasted together
+#     automatically in order to build a LAMMPS data file.
+# ---------------------------------------------------------------
+
+tmp_atom_coords="tmp_atom_coords.dat"  #<-temporary file for storing coordinates
+
+
+
+MOLTEMPLATE_TEMP_FILES=$(cat <<EOF
+*.template
+ttree_assignments.txt
+$tmp_atom_coords
+$data_masses
+$data_pair_coeffs
+$data_bond_coeffs
+$data_angle_coeffs
+$data_dihedral_coeffs
+$data_improper_coeffs
+$data_atoms
+$data_velocities
+$data_bonds
+$data_bond_list
+$data_angles
+$data_dihedrals
+$data_impropers
+$data_bondbond_coeffs
+$data_bondangle_coeffs
+$data_middlebondtorsion_coeffs
+$data_endbondtorsion_coeffs
+$data_angletorsion_coeffs
+$data_angleangletorsion_coeffs
+$data_bondbond13_coeffs
+$data_angleangle_coeffs
+$data_ellipsoids
+$data_lines
+$data_triangles
+$data_boundary
+$data_bonds_by_type
+${data_angles_by_type}*
+${data_dihedrals_by_type}*
+${data_impropers_by_type}*
+$in_init
+$in_settings
+EOF
+)
+
+OIFS=$IFS
+#IFS=$'\n'
+IFS="
+"
+for f in $MOLTEMPLATE_TEMP_FILES; do
+    #echo "removing [$f]"
+    rm -f "$f"
+done
+IFS=$OIFS
+
+rm -rf output_ttree
+
+
+
+
+SYNTAX_MSG=$(cat <<EOF
+Syntax example: 
+Usage:
+
+moltemplate.sh [-atomstyle style] \
+               [-pdb/-xyz coord_file] \
+               [-a assignments.txt] file.lt
+
+Optional arguments:
+
+-atomstyle style  By default, moltemplate.sh assumes you are using the "full"
+                atom style in LAMMPS.  You can change the atom style to "dipole"
+                using -atomstyle dipole.  If you are using a hybrid style, 
+                you must enclose the list of styles in quotes.  For example:
+                -atomstyle "hybrid full dipole"
+                For custom atom styles, you can also specify the
+                list of column names manually (enclosed in quotes):
+                -atomstyle "molid x y z atomid atomtype mux muy muz"
+
+-xyz xyz_file   An optional xyz_file argument can be supplied as an argument
+                following "-xyz".
+                This file should contain the atomic coordinates in xyz format.
+                (The atoms must appear in the same order in the data file.)
+
+-pdb pdb_file   An optional pdb_file argument can be supplied as an argument
+                following "-pdb".
+
+                This should be a PDB file (with ATOM or HETATM records) with
+                the coordinates you wish to appear in the LAMMPS data file. 
+                (The atoms must appear in the same order in the data file.)
+
+                If the PDB file contains periodic boundary box information 
+                (ie., a "CRYST1" record), this information is also copied 
+                to the LAMMPS data file.  
+                (Support for triclinic cells is experimental as of 2012-2-13.
+                 Other molecular structure formats may be supported later.)
+-a "@atom:x 1"
+-a assignments.txt
+                The user can customize the numbers assigned to atom, bond,
+                angle, dihedral, and improper types or id numbers by using
+                   -a "VARIABLE_NAME VALUE"
+                for each variable you want to modify.  If there are many
+                variables you want to modify, you can save them in a file
+                (one variable per line).  For an example of the file format
+                run moltemplat.sh once and search for a file named
+                "ttree_assignments.txt".  (This file is often located in
+                the "output_ttree/" directory.) Once assigned, the remaining
+                variables in the same category will be automatically assigned
+                to values which do not overlap with your chosen values.
+-b assignments.txt
+                "-b" is similar to "-a". However, in this case, no attempt 
+                is made to assign exclusive (unique) values to each variable.
+-nocheck
+               Normally moltemplate.sh checks for common errors and typos and
+               halts if it thinks it has found one.  This forces the variables
+               and categories as well as write(file) and write_once(file) 
+               commands to obey standard naming conventions.  The "-nocheck"
+               argument bypasses these checks and eliminates these restrictions.
+
+-overlay-angles     Normally, moltemplate.sh checks to see if multiple angle 
+-overlay-dihedrals  interactions are defined for the same triplet of atoms.
+-overlay-impropers  If so, it deletes the redundant ones (keeping the last one).
+-overlay-bonds     (It does the same thing for bonds, dihedrals, and impropers.)
+                    Use these options to prevent that behavoir.
+
+EOF
+)
+
+# --- Periodic boundary box information (default) ---
+
+# We will determine these numbers later.
+TRICLINIC=""
+BOXSIZE_MINX=0.0
+BOXSIZE_MINY=0.0
+BOXSIZE_MINZ=0.0
+BOXSIZE_MAXX=""
+BOXSIZE_MAXY=""
+BOXSIZE_MAXZ=""
+BOXSIZE_XY=0.0
+BOXSIZE_XZ=0.0
+BOXSIZE_YZ=0.0
+
+
+
+if [ "$1" = "--help" ]; then 
+    echo "$SYNTAX_MSG" >&2
+    exit 0
+fi
+
+
+
+# --- Did the user specify a file containing atomic coordinates?
+
+rm -f "$tmp_atom_coords"
+
+# Optional files containing atom coordinates:
+PDB_FILE=""
+XYZ_FILE=""
+RAW_FILE=""
+LT_FILE=""
+OUT_FILE_BASE="system"
+# REMOVE_DUPLICATE variables:
+# ...If true (default), then any duplicate entries in the lists of bonds
+# bonds, angles, dihedrals, or impropers in the LAMMPS DATA file
+# are removed, giving priority to the most recent entry in the list.
+# (This might not be necessary, but I want to be careful.)
+REMOVE_DUPLICATE_BONDS="true"
+REMOVE_DUPLICATE_ANGLES="true"
+REMOVE_DUPLICATE_DIHEDRALS="true"
+REMOVE_DUPLICATE_IMPROPERS="true"
+RUN_VMD_AT_END=""
+
+
+ARGC=0
+for A in "$@"; do
+    A_FIRSTCHAR="$(echo $A| cut -c 1)"
+    # (Note to self: this next line only works in bash, not classic sh.)
+    if [ "$A_FIRSTCHAR" = "\$" ]; then
+        A="\\$A" # put an extra slash in front to prevent expansion later
+    fi
+
+    ARGC=$((ARGC+1))
+    eval ARGV${ARGC}=\"$A\"
+done
+
+TTREE_ARGS=""
+ATOM_STYLE=""
+
+i=0
+while [ "$i" -lt "$ARGC" ]; do
+    i=$((i+1))
+    eval A=\${ARGV${i}}
+
+    if [ "$A" = "-nocheck" ]; then
+        # Disable syntax checking by undefining LTTREE_CHECK_COMMAND
+        unset LTTREE_CHECK_COMMAND
+        unset LTTREE_POSTPROCESS_COMMAND
+    elif [ "$A" = "-overlay-bonds" ]; then
+        # In that case, do not remove duplicate bond interactions
+        unset REMOVE_DUPLICATE_BONDS
+    elif [ "$A" = "-overlay-angles" ]; then
+        # In that case, do not remove duplicate angle interactions
+        unset REMOVE_DUPLICATE_ANGLES
+    elif [ "$A" = "-overlay-dihedrals" ]; then
+        # In that case, do not remove duplicate dihedral interactions
+        unset REMOVE_DUPLICATE_DIHEDRALS
+    elif [ "$A" = "-overlay-impropers" ]; then
+        # In that case, do not remove duplicate improper interactions
+        unset REMOVE_DUPLICATE_IMPROPERS
+    elif [ "$A" = "-vmd" ]; then
+        RUN_VMD_AT_END="true"
+    elif [ "$A" = "-raw" ]; then
+        if [ "$i" -eq "$ARGC" ]; then
+            echo "$SYNTAX_MSG" >&2
+            exit 7
+        fi
+        i=$((i+1))
+        eval A=\${ARGV${i}}
+        RAW_FILE=$A
+        if [ ! -s "$RAW_FILE" ]; then
+            echo "$SYNTAX_MSG" >&2
+            echo "-----------------------" >&2
+            echo "" >&2
+            echo "Error: Unable to open RAW-file \"$RAW_FILE\"." >&2
+            echo "       (File is empty or does not exist.)" >&2
+            exit 8
+        fi
+        #echo "  (extracting coordinates from \"$RAW_FILE\")" >&2
+        awk '{if (NF==3) {print $0}}' < "$RAW_FILE" > "$tmp_atom_coords"
+
+    elif [ "$A" = "-xyz" ]; then
+        if [ "$i" -eq "$ARGC" ]; then
+            echo "$SYNTAX_MSG" >&2
+            exit 7
+        fi
+        i=$((i+1))
+        eval A=\${ARGV${i}}
+        XYZ_FILE=$A
+        if [ ! -s "$XYZ_FILE" ]; then
+            echo "$SYNTAX_MSG" >&2
+            echo "-----------------------" >&2
+            echo "" >&2
+            echo "Error: Unable to open XYZ-file \"$XYZ_FILE\"." >&2
+            echo "       (File is empty or does not exist.)" >&2
+            exit 8
+        fi
+        #echo "  (extracting coordinates from \"$XYZ_FILE\")" >&2
+
+        # "isnum(x)" returns 1 or 0 depending upon whether or not
+        # a string is numeric.
+        #http://rosettacode.org/wiki/Determine_if_a_string_is_numeric#AWK
+
+        awk 'function isnum(x){return(x==x+0)} BEGIN{targetframe=1;framecount=0} {if (isnum($0)) {framecount++} else{if (framecount==targetframe){  if (NF>0) { if ((NF==3) && isnum($1)) {print $1" "$2" "$3} else if ((NF==4) && isnum($2)) {print $2" "$3" "$4} }}}}' < "$XYZ_FILE" > "$tmp_atom_coords"
+
+    elif [ "$A" = "-pdb" ]; then 
+        if [ "$i" -eq "$ARGC" ]; then
+            echo "$SYNTAX_MSG" >&2
+            exit 9
+        fi
+        i=$((i+1))
+        eval A=\${ARGV${i}}
+        PDB_FILE=$A
+        if [ ! -s "$PDB_FILE" ]; then
+            echo "$SYNTAX_MSG" >&2
+            echo "-----------------------" >&2
+            echo "" >&2
+            echo "Error: Unable to open PDB-file \"$PDB_FILE\"." >&2
+            echo "       (File is empty or does not exist.)" >&2
+            exit 10
+        fi
+        #echo "  (extracting coordinates from \"$PDB_FILE\")" >&2
+        if grep -q '^ATOM  \|^HETATM' "$PDB_FILE"; then
+            # Extract the coords from the "ATOM" records in the PDB file
+            if ! $PYTHON_COMMAND "${SCRIPT_DIR}/pdbsort.py" < "$PDB_FILE" \
+                | awk '/^ATOM  |^HETATM/{print substr($0,31,8)" "substr($0,39,8)" "substr($0,47,8)}' > "$tmp_atom_coords"; then
+                ERR_INTERNAL
+            fi
+        else
+            echo "$SYNTAX_MSG" >&2
+            echo "-----------------------" >&2
+            echo "" >&2
+            echo "Error: File \"$PDB_FILE\" is not a valid PDB file." >&2
+            exit 11
+        fi
+        # Now extract the periodic bounding-box informatio from the PDB file
+        # The CRYST1 records are described at:
+        # http://deposit.rcsb.org/adit/docs/pdb_atom_format.html
+        BOXSIZE_A=-1.0
+        BOXSIZE_B=-1.0
+        BOXSIZE_C=-1.0
+        ALPHA=" 90.00"  #Note: The space before the number in " 90.00" is intentional.
+        BETA=" 90.00"   #      Later we will check to see if the system is triclinic
+        GAMMA=" 90.00"  #      by comparing these strings for equality with " 90.00"
+        if grep -qF "CRYST1" "$PDB_FILE"; then
+            BOXSIZE_A=`awk '/CRYST1/{print substr($0,8,8)}' < "$PDB_FILE"`
+            BOXSIZE_B=`awk '/CRYST1/{print substr($0,17,8)}' < "$PDB_FILE"`
+            BOXSIZE_C=`awk '/CRYST1/{print substr($0,26,8)}' < "$PDB_FILE"`
+            ALPHA=`awk '/CRYST1/{print substr($0,35,6)}' < "$PDB_FILE"`
+            BETA=`awk '/CRYST1/{print substr($0,42,6)}' < "$PDB_FILE"`
+            GAMMA=`awk '/CRYST1/{print substr($0,49,6)}' < "$PDB_FILE"`
+        fi
+        if [ `echo "$ALPHA!=90.0"|bc` -eq 1 ] || [ `echo "$BETA!=90.0"|bc` -eq 1 ] || [ `echo "$GAMMA!=90.0"|bc` -eq 1 ]; then
+            # I transform the parameters from one format to the other by inverting
+            # the transformation formula from the LAMMPS documentation (which matches
+            # http://www.ccl.net/cca/documents/molecular-modeling/node4.html)
+            # Disclaimer:
+            # As of September 2012, I have not tested the code below. I think the
+            # equations are correct, but I don't know if their are special cases 
+            # that require the coordinates to be rotated or processed beforehand.
+            # This is an experimental feature.
+            TRICLINIC="True"
+            PI=3.1415926535897931
+            BOXSIZE_X=$BOXSIZE_A
+            BOXSIZE_Y=`awk "BEGIN{print $BOXSIZE_B*sin($GAMMA*$PI/180.0)}"`
+            BOXSIZE_XY=`awk "BEGIN{print $BOXSIZE_B*cos($GAMMA*$PI/180.0)}"`
+            BOXSIZE_XZ=`awk "BEGIN{print $BOXSIZE_C*cos($BETA*$PI/180.0)}"`
+            BOXSIZE_YZ=`awk "BEGIN{ca=cos($ALPHA*$PI/180.0); cb=cos($BETA*$PI/180.0); cg=cos($GAMMA*$PI/180.0); sg=sin($GAMMA*$PI/180.0); c=$BOXSIZE_C; print c*(ca-(cg*cb))/sg}"`
+            BOXSIZE_Z=`awk "BEGIN{print sqrt(($BOXSIZE_C**2)-(($BOXSIZE_XZ**2)+($BOXSIZE_YZ**2)))}"`
+        else
+            BOXSIZE_X=$BOXSIZE_A
+            BOXSIZE_Y=$BOXSIZE_B
+            BOXSIZE_Z=$BOXSIZE_C
+            BOXSIZE_XY=0.0
+            BOXSIZE_XZ=0.0
+            BOXSIZE_YZ=0.0
+        fi
+        BOXSIZE_MINX=0.0
+        BOXSIZE_MINY=0.0
+        BOXSIZE_MINZ=0.0
+        BOXSIZE_MAXX=$BOXSIZE_X
+        BOXSIZE_MAXY=$BOXSIZE_Y
+        BOXSIZE_MAXZ=$BOXSIZE_Z
+
+    elif [ "$A" = "-atomstyle" ] || [ "$A" = "-atom-style" ] || [ "$A" = "-atom_style" ]; then
+        if [ "$i" -eq "$ARGC" ]; then
+            echo "$SYNTAX_MSG" >&2
+            exit 7
+        fi
+        i=$((i+1))
+        eval A=\${ARGV${i}}
+        if [ -z "$A" ]; then
+            echo "$SYNTAX_MSG" >&2
+            echo "-----------------------" >&2
+            echo "" >&2
+            echo "Error: The \"-atomstyle\" argument should be followed by an atom style." >&2
+            echo "       (See the \"atom_style\" command in the LAMMPS documentation.\n" >&2
+            echo "        Note: hybrid atom styles are allowed but should be enclosed in quotes.)\n" >&2
+            exit 8
+        fi
+
+        #echo "  (atom_style=\"$A\")" >&2
+        #echo "" >&2
+
+        ATOM_STYLE="-atomstyle \"$A\""
+
+        # (minor detail: $ATOM_STYLE should also be appended to TTREE_ARGS)
+        if [ -z "$TTREE_ARGS" ]; then
+            TTREE_ARGS="$ATOM_STYLE"
+        else
+            TTREE_ARGS="${TTREE_ARGS} $ATOM_STYLE"
+        fi
+
+
+    #else:  If the arguments are not understood in this script, then
+    #       pass them on to "lttree.py"
+    else
+        A_FIRSTCHAR="$(echo $A| cut -c 1)"
+
+        if [ "$A_FIRSTCHAR" = "\$" ]; then
+            A="\\$A" # put an extra slash in front to prevent expansion later
+        fi
+
+        if [ -z "$TTREE_ARGS" ]; then
+            TTREE_ARGS="\"$A\""
+        else
+            TTREE_ARGS="${TTREE_ARGS} \"$A\""
+        fi
+        # Check to see if this string ($A) ends in .lt or .LT
+        # If so, then set the base name of the output files
+        # to equal the base name of the .LT file being read.
+        # (Being careful here.
+        #  Sometimes the last argument is not the .lt or .LT file.
+        #  Sometimes that file appears earlier in the argument list.
+        #  I want to supply a default value.)
+        #
+        #   Note, in bash you can use: 
+        # if [ "${LAST_ARG/%.lt/}" -neq "$LAST_ARG" ]; then
+        #     OUT_FILE_BASE="${LAST_ARG/%.lt/}"
+        # But in the original bourn shell (sh), this does not work. 
+        # Instead we use a hack involving basename and dirname:
+
+        if [ "$A_FIRSTCHAR" != "-" ]; then
+            DN=`dirname "$A"`
+            if [ "$DN" = "." ]; then
+                DN=""
+            else
+                DN="${DN}/"
+            fi
+
+            BN=`basename "$A" .lt`
+            if [ "${DN}${BN}" != "$A" ]; then
+                OUT_FILE_BASE="$BN"
+            else
+                BN=`basename "$A" .LT`
+                if [ "${DN}${BN}" != "$A" ]; then
+                    OUT_FILE_BASE="$BN"
+                fi
+            fi
+        fi
+    fi
+done
+
+
+
+
+OUT_FILE_INPUT_SCRIPT="${OUT_FILE_BASE}.in"
+OUT_FILE_INIT="${OUT_FILE_BASE}.in.init"
+OUT_FILE_SETTINGS="${OUT_FILE_BASE}.in.settings"
+OUT_FILE_DATA="${OUT_FILE_BASE}.data"
+OUT_FILE_COORDS="${OUT_FILE_BASE}.in.coords"
+
+rm -f "$OUT_FILE_INPUT_SCRIPT" "$OUT_FILE_INIT" "$OUT_FILE_SETTINGS" "$OUT_FILE_DATA" "$OUT_FILE_COORDS"
+
+
+
+
+
+# --------------------------------------------------------------------
+# --- Now run ttree/lttree to generate the file fragments we need. ---
+# ------  (Afterwards, we will paste these fragments together.)  -----
+# --------------------------------------------------------------------
+
+
+
+
+
+# If checking is not disabled, then first check for common spelling errors.
+
+if [ -n "$LTTREE_CHECK_COMMAND" ]; then
+    if ! eval $LTTREE_CHECK_COMMAND $TTREE_ARGS; then
+        exit 1
+    fi
+fi
+
+
+#   --- Run ttree. ---
+#
+# 3, 2, 1, ...
+
+if ! eval $LTTREE_COMMAND $TTREE_ARGS; then
+    exit 2
+fi
+
+# !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+# > Traceback (most recent call last):
+# >   File "./lttree.py", line...
+#            .-.
+#           (0.0)
+#         '=.|m|.='
+#         .='`"``=.
+#
+# Hopefully this does not happen.
+# !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+
+echo "" >&2
+
+if [ -s "${data_atoms}" ]; then
+    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/remove_duplicate_atoms.py" \
+                                   < "${data_atoms}" \
+                                   > "${data_atoms}.tmp"; then
+        ERR_INTERNAL
+    fi
+    mv -f "${data_atoms}.tmp" "${data_atoms}"
+    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/remove_duplicate_atoms.py" \
+                                   < "${data_atoms}.template" \
+                                   > "${data_atoms}.tmp"; then
+        ERR_INTERNAL
+    fi
+    mv -f "${data_atoms}.tmp" "${data_atoms}.template"
+
+    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/renumber_DATA_first_column.py" \
+                                       < "${data_atoms}" \
+                                       > "${data_atoms}.tmp"; then
+        ERR_INTERNAL
+    fi
+    mv -f "${data_atoms}.tmp" "${data_atoms}"
+else
+    echo "Error: There are no atoms in your system." >&2
+    echo "" >&2
+    echo "        Make sure that the object(s) you created are indeed molecules." >&2
+    echo "        (Molecule objects must contain at least one" >&2
+    echo "         write(\"${data_atoms}\") command.)" >&2
+    echo "" >&2
+    echo "       (This error often occurs if you instantiated an object" >&2
+    echo "        which you thought was a molecule, but it is actually" >&2
+    echo "        only a namespace, a force-field name or category" >&2
+    echo "        containing the definitions of other molecules.)" >&2
+    echo "" >&2
+    exit 200
+fi
+
+
+
+
+
+# ---------------- Interactions By Type -----------------
+# At the time of writing, bonded-interactions-by-atom-type were not
+# understood by LAMMPS.  These features require auxilliary python scripts.
+# These data sections must be processed before everything else (because
+# they effect the other data sections, and the ttree_assignments.txt file.)
+# -------------------------------------------------------
+
+if [ -s "${data_bond_list}.template" ]; then
+
+    if [ ! -s "$data_bonds_by_type" ]; then
+        echo "Error: You have a \"Data Bond List\", section somewhere\n"
+        echo "       without a \"Data Bonds By Type\" section to support it.\n"
+        echo "       (Did you mean to use \"Data Bonds\" instead?)\n"
+        echo "Details:"
+        echo "       Unlike the \"Data Bonds\" section, the \"Data Bond List\" section\n"
+        echo "       allows the user to omit the bond types.  Instead moltemplate attempts\n"
+        echo "       to infer the type of bond by considering the pair of atom types.\n"
+        echo "       However you must define a \"Data Bonds By Type\" section\n"
+        echo "       to make this feature work (or use \"Data Bonds\" instead).\n"
+
+        exit 15
+    fi
+    echo "Looking up bond types according to atom type" >&2
+    #-- Generate a file containing bondid bondtype atomid1 atomid2 --
+    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/bonds_by_type.py" \
+            -atoms "${data_atoms}.template" \
+            -bond-list "${data_bond_list}.template" \
+            -bondsbytype "${data_bonds_by_type}.template" \
+            -prefix '$/bond:bytype' > gen_bonds.template.tmp; then
+        exit 4
+    #WARNING: DO NOT REPLACE THIS WITH
+    #if ! $NBODY_COMMAND ...<-this sometimes causes a shell quotes-related error
+    fi
+
+    # ---- cleanup: ----
+    # ---- Create or re-build the "${data_bonds}.template" file ----
+    # Instert these lines into the "${data_bonds}.template" file which includes
+    # the newly generated interactions. (Note: these are in .template format)
+
+    cp gen_bonds.template.tmp new_bonds.template.tmp
+    if [ -s "${data_bonds}.template" ]; then
+        # Then append existing "Bonds" to the end of the generated interactions
+        # (Hopefully this way they will override those interactions.)
+        cat "${data_bonds}.template" >> new_bonds.template.tmp 
+    fi
+    mv -f new_bonds.template.tmp "${data_bonds}.template"
+
+
+
+    #  ------  THE NEXT STEP IS NOT CURRENTLY NEEDED ------
+    # All of the $bond variables have already been created, they just lack types
+    # However we will need to do this if the user wants to omits the bond-ids.
+    # In case I plan to allow the user to omit bond-ids, I leave this code here.
+    #
+    #echo "(Repairing ttree_assignments.txt file after bonds added.)" >&2
+    #
+    ## ---- Repair the ttree_assignments.txt file ----
+    ## The next 2 lines extract the variable names from data_new.template.tmp
+    ## and instert them into the appropriate place in ttree_assignments.txt 
+    ## (renumbering the relevant variable-assignments to avoid clashes).
+    #if ! $PYTHON_COMMAND "${SCRIPT_DIR}/nbody_fix_ttree_assignments.py" \
+    #      '/bond' gen_bonds.template.tmp \
+    #      < ttree_assignments.txt \
+    #      > ttree_assignments.tmp; then
+    #    exit 5
+    #fi
+    #
+    #echo "(Rendering ttree_assignments.tmp file after bonds added.)" >&2
+    #mv -f ttree_assignments.tmp ttree_assignments.txt
+    #  ----------------------------------------------------
+
+
+
+    # ---- Re-build (render) the "$data_bonds" file ----
+    # Now substitute these variable values (assignments) into the variable 
+    # names present in the .template file.  (We want to convert the file from 
+    # a .template format into an ordinary (numeric) LAMMPS data-section format.)
+
+    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/ttree_render.py" \
+           ttree_assignments.txt \
+           < "${data_bonds}.template" \
+           > "$data_bonds"; then
+        exit 6
+    fi
+
+    echo "" >&2
+
+    rm -f gen_bonds.template.tmp new_bonds.template.tmp 
+fi
+
+
+
+
+for FILE in "$data_angles_by_type"*.template; do
+
+    if [ ! -s "$FILE" ] || [ ! -s "$data_bonds" ]; then
+        break;  # This handles with the special cases that occur when 
+                # 1) There are no bonds in your system
+                # 2) "$data_angles_by_type"*.template matches nothing
+    fi
+
+    echo "Generating 3-body angle interactions by atom/bond type" >&2
+
+    # Extract the text between parenthesis (if present, empty-str otherwise)
+    # Example: FILE="Data Angles By Type (gaff_angle.py)"
+    SUBGRAPH_SCRIPT=`echo "$FILE" | awk '/\(.*\)/ {print $0}' | cut -d'(' -f2-| cut -d')' -f 1`
+    # Example: (continued) SUBGRAPH_SCRIPT should equal "gaff_angle.py"
+
+    if [ -z "$SUBGRAPH_SCRIPT" ]; then
+        SUBGRAPH_SCRIPT="nbody_Angles.py"
+    else
+        echo "(using the rules in \"$SUBGRAPH_SCRIPT\")" >&2
+        if [ ! -s "${SCRIPT_DIR}/nbody_alternate_symmetry/$SUBGRAPH_SCRIPT" ]; then
+            echo "Error: File \"$SUBGRAPH_SCRIPT\" not found.\n" >&2
+	    echo "       It should be located in this directory:\n" >&2
+            echo "       ${SCRIPT_DIR}/nbody_alternate_symmetry/\n" >&2
+            exit 4
+        fi
+    fi
+
+    #-- Generate a file containing the list of interactions on separate lines --
+    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/nbody_by_type.py" \
+            -subgraph "${SUBGRAPH_SCRIPT}" \
+            -section "Angles" \
+            -sectionbytype "Angles By Type" \
+            -atoms "${data_atoms}.template" \
+            -bonds "${data_bonds}.template" \
+            -nbodybytype "${FILE}" \
+            -prefix '$/angle:bytype' > gen_angles.template.tmp; then
+        exit 4
+    #WARNING: DO NOT REPLACE THIS WITH
+    #if ! $NBODY_COMMAND ...<-this sometimes causes a shell quotes-related error
+    fi
+
+    # ---- cleanup: ----
+    # ---- Re-build the "${data_angles}.template" file ----
+    # Instert these lines into the "${data_angles}.template" file which includes
+    # the newly generated interactions. (Note: these are in .template format)
+
+    cp gen_angles.template.tmp new_angles.template.tmp
+    if [ -s "${data_angles}.template" ]; then
+        # Then append existing "Angles" to the end of the generated interactions
+        # (Hopefully this way they will override those interactions.)
+        cat "${data_angles}.template" >> new_angles.template.tmp 
+    fi
+    mv -f new_angles.template.tmp "${data_angles}.template"
+
+    echo "(Repairing ttree_assignments.txt file after angles added.)" >&2
+
+    # ---- Repair the ttree_assignments.txt file ----
+    # The next 2 lines extract the variable names from data_new.template.tmp
+    # and instert them into the appropriate place in ttree_assignments.txt 
+    # (renumbering the relevant variable-assignments to avoid clashes).
+    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/nbody_fix_ttree_assignments.py" \
+          '/angle' gen_angles.template.tmp \
+          < ttree_assignments.txt \
+          > ttree_assignments.tmp; then
+        exit 5
+    fi
+
+    echo "(Rendering ttree_assignments.tmp file after angles added.)" >&2
+
+    # ---- Re-build (render) the "$data_angles" file ----
+    # Now substitute these variable values (assignments) into the variable 
+    # names present in the .template file.  (We want to convert the file from 
+    # a .template format into an ordinary (numeric) LAMMPS data-section format.)
+    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/ttree_render.py" \
+           ttree_assignments.tmp \
+           < "${data_angles}.template" \
+           > "$data_angles"; then
+        exit 6
+    fi
+    echo "" >&2
+
+    mv -f ttree_assignments.tmp ttree_assignments.txt
+    rm -f gen_angles.template.tmp new_angles.template.tmp 
+done
+
+
+
+
+
+
+FILE_dihedrals_by_type1=""
+FILE_dihedrals_by_type2=""
+for FILE in "$data_dihedrals_by_type"*.template; do
+
+    if [ ! -s "$FILE" ] || [ ! -s "$data_bonds" ]; then
+        break;  # This handles with the special cases that occur when 
+                # 1) There are no bonds in your system
+                # 2) "$data_dihedrals_by_type"*.template matches nothing
+    fi
+
+    echo "Generating 4-body dihedral interactions by atom/bond type" >&2
+
+    # Extract the text between parenthesis (if present, empty-str otherwise)
+    # Example: FILE="Data Dihedrals By Type (gaff_dih.py)"
+    SUBGRAPH_SCRIPT=`echo "$FILE" | awk '/\(.*\)/ {print $0}' | cut -d'(' -f2-| cut -d')' -f 1`
+    # Example: (continued) SUBGRAPH_SCRIPT should equal "gaff_dih.py"
+
+    if [ -z "$SUBGRAPH_SCRIPT" ]; then
+        SUBGRAPH_SCRIPT="nbody_Dihedrals.py"
+    else
+        echo "(using the rules in \"$SUBGRAPH_SCRIPT\")" >&2
+        if [ ! -s "${SCRIPT_DIR}/nbody_alternate_symmetry/$SUBGRAPH_SCRIPT" ]; then
+            echo "Error: File \"$SUBGRAPH_SCRIPT\" not found.\n" >&2
+	    echo "       It should be located in this directory:\n" >&2
+            echo "       ${SCRIPT_DIR}/nbody_alternate_symmetry/\n" >&2
+            exit 4
+        fi
+    fi
+
+    FILE_dihedrals_by_type2="$FILE_impropers_by_type1"
+    FILE_dihedrals_by_type1="$FILE"
+
+    #-- Generate a file containing the list of interactions on separate lines --
+    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/nbody_by_type.py" \
+            -subgraph "${SUBGRAPH_SCRIPT}" \
+            -section "Dihedrals" \
+            -sectionbytype "Dihedrals By Type" \
+            -atoms "${data_atoms}.template" \
+            -bonds "${data_bonds}.template" \
+            -nbodybytype "${FILE}" \
+            -prefix '$/dihedral:bytype' > gen_dihedrals.template.tmp; then
+        exit 4
+    #WARNING: DO NOT REPLACE THIS WITH
+    #if ! $NBODY_COMMAND ...<-this sometimes causes a shell quotes-related error
+    fi
+
+    # ---- cleanup: ----
+    # ---- Re-build the "${data_dihedrals}.template" file ----
+    # Instert these lines into the "${data_dihedrals}.template" file which includes
+    # the newly generated interactions. (Note: these are in .template format)
+
+    cp gen_dihedrals.template.tmp new_dihedrals.template.tmp
+    if [ -s "${data_dihedrals}.template" ]; then
+        # Then append existing "Dihedrals" to the end of the generated interactions
+        # (Hopefully this way they will override those interactions.)
+        cat "${data_dihedrals}.template" >> new_dihedrals.template.tmp 
+    fi
+    mv -f new_dihedrals.template.tmp "${data_dihedrals}.template"
+
+    echo "(Repairing ttree_assignments.txt file after dihedrals added.)" >&2
+
+    # ---- Repair the ttree_assignments.txt file ----
+    # The next 2 lines extract the variable names from data_new.template.tmp
+    # and instert them into the appropriate place in ttree_assignments.txt 
+    # (renumbering the relevant variable-assignments to avoid clashes).
+    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/nbody_fix_ttree_assignments.py" \
+          '/dihedral' gen_dihedrals.template.tmp \
+          < ttree_assignments.txt \
+          > ttree_assignments.tmp; then
+        exit 5
+    fi
+
+    echo "(Rendering ttree_assignments.tmp file after dihedrals added.)" >&2
+
+    # ---- Re-build (render) the "$data_dihedrals" file ----
+    # Now substitute these variable values (assignments) into the variable 
+    # names present in the .template file.  (We want to convert the file from 
+    # a .template format into an ordinary (numeric) LAMMPS data-section format.)
+    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/ttree_render.py" \
+           ttree_assignments.tmp \
+           < "${data_dihedrals}.template" \
+           > "$data_dihedrals"; then
+        exit 6
+    fi
+    echo "" >&2
+
+    mv -f ttree_assignments.tmp ttree_assignments.txt
+    rm -f gen_dihedrals.template.tmp new_dihedrals.template.tmp 
+done
+
+
+
+
+
+FILE_impropers_by_type1=""
+FILE_impropers_by_type2=""
+for FILE in "$data_impropers_by_type"*.template; do
+
+    if [ ! -s "$FILE" ] || [ ! -s "$data_bonds" ]; then
+        break;  # This handles with the special cases that occur when 
+                # 1) There are no bonds in your system
+                # 2) "$data_impropers_by_type"*.template matches nothing
+    fi
+
+    echo "Generating 4-body improper interactions by atom/bond type" >&2
+
+    # Extract the text between parenthesis (if present, empty-str otherwise)
+    # Example: FILE="Data Impropers By Type (gaff_impr.py)"
+    SUBGRAPH_SCRIPT=`echo "$FILE" | awk '/\(.*\)/ {print $0}' | cut -d'(' -f2-| cut -d')' -f 1`
+    # Example: (continued) SUBGRAPH_SCRIPT should equal "gaff_impr.py"
+
+    if [ -z "$SUBGRAPH_SCRIPT" ]; then
+        SUBGRAPH_SCRIPT="nbody_Impropers.py"
+    else
+        echo "(using the rules in \"$SUBGRAPH_SCRIPT\")" >&2
+        if [ ! -s "${SCRIPT_DIR}/nbody_alternate_symmetry/$SUBGRAPH_SCRIPT" ]; then
+            echo "Error: File \"$SUBGRAPH_SCRIPT\" not found.\n" >&2
+	    echo "       It should be located in this directory:\n" >&2
+            echo "       ${SCRIPT_DIR}/nbody_alternate_symmetry/\n" >&2
+            exit 4
+        fi
+    fi
+
+    FILE_impropers_by_type2="$FILE_impropers_by_type1"
+    FILE_impropers_by_type1="$FILE"
+
+    #-- Generate a file containing the list of interactions on separate lines --
+    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/nbody_by_type.py" \
+            -subgraph "${SUBGRAPH_SCRIPT}" \
+            -section "Impropers" \
+            -sectionbytype "Impropers By Type" \
+            -atoms "${data_atoms}.template" \
+            -bonds "${data_bonds}.template" \
+            -nbodybytype "${FILE}" \
+            -prefix '$/improper:bytype' > gen_impropers.template.tmp; then
+        exit 4
+    #WARNING: DO NOT REPLACE THIS WITH
+    #if ! $NBODY_COMMAND ...<-this sometimes causes a shell quotes-related error
+    fi
+
+    # ---- cleanup: ----
+    # ---- Re-build the "${data_impropers}.template" file ----
+    # Instert these lines into the "${data_impropers}.template" file which includes
+    # the newly generated interactions. (Note: these are in .template format)
+
+    cp gen_impropers.template.tmp new_impropers.template.tmp
+    if [ -s "${data_impropers}.template" ]; then
+        # Then append existing "Impropers" to the end of the generated interactions
+        # (Hopefully this way they will override those interactions.)
+        cat "${data_impropers}.template" >> new_impropers.template.tmp 
+    fi
+    mv -f new_impropers.template.tmp "${data_impropers}.template"
+
+    echo "(Repairing ttree_assignments.txt file after impropers added.)" >&2
+
+    # ---- Repair the ttree_assignments.txt file ----
+    # The next 2 lines extract the variable names from data_new.template.tmp
+    # and instert them into the appropriate place in ttree_assignments.txt 
+    # (renumbering the relevant variable-assignments to avoid clashes).
+    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/nbody_fix_ttree_assignments.py" \
+          '/improper' gen_impropers.template.tmp \
+          < ttree_assignments.txt \
+          > ttree_assignments.tmp; then
+        exit 5
+    fi
+
+    echo "(Rendering ttree_assignments.tmp file after impropers added.)" >&2
+
+    # ---- Re-build (render) the "$data_impropers" file ----
+    # Now substitute these variable values (assignments) into the variable 
+    # names present in the .template file.  (We want to convert the file from 
+    # a .template format into an ordinary (numeric) LAMMPS data-section format.)
+    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/ttree_render.py" \
+           ttree_assignments.tmp \
+           < "${data_impropers}.template" \
+           > "$data_impropers"; then
+        exit 6
+    fi
+    echo "" >&2
+
+    mv -f ttree_assignments.tmp ttree_assignments.txt
+    rm -f gen_impropers.template.tmp new_impropers.template.tmp 
+done
+
+
+
+
+if [ -n "$LTTREE_POSTPROCESS_COMMAND" ]; then
+    echo "" >&2
+    if ! eval $LTTREE_POSTPROCESS_COMMAND $TTREE_ARGS; then
+        exit 3
+    fi
+    echo "" >&2
+fi
+
+
+# -------------------------------------------------------
+# If present, then remove duplicate bonds, angles, dihedrals, and impropers
+# (unless overridden by the user).
+# -------------------------------------------------------
+
+
+if [ -s "${data_masses}" ]; then
+    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/remove_duplicate_atoms.py" \
+                                   < "${data_masses}" \
+                                   > "${data_masses}.tmp"; then
+        ERR_INTERNAL
+    fi
+    mv -f "${data_masses}.tmp" "${data_masses}" 
+fi
+
+
+if [ -s "${data_bonds}" ]; then
+    if [ ! -z $REMOVE_DUPLICATE_BONDS ]; then
+        if ! $PYTHON_COMMAND "${SCRIPT_DIR}/nbody_reorder_atoms.py" \
+                             Bonds \
+	                     nbody_Bonds.py \
+                             < "${data_bonds}" \
+                             > "${data_bonds}.tmp"; then
+            ERR_INTERNAL
+        fi
+        cp -f "${data_bonds}.tmp" "${data_bonds}"
+        if ! $PYTHON_COMMAND "${SCRIPT_DIR}/remove_duplicates_nbody.py" 2 \
+                             < "${data_bonds}" \
+                             > "${data_bonds}.tmp"; then
+            ERR_INTERNAL
+        fi
+        mv "${data_bonds}.tmp" "${data_bonds}"
+        if ! $PYTHON_COMMAND "${SCRIPT_DIR}/remove_duplicates_nbody.py" 2 \
+                             < "${data_bonds}.template" \
+                             > "${data_bonds}.tmp"; then
+            ERR_INTERNAL
+        fi
+        mv "${data_bonds}.tmp" "${data_bonds}.template"
+    fi
+    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/renumber_DATA_first_column.py" \
+                         < "${data_bonds}" \
+                         > "${data_bonds}.tmp"; then
+        ERR_INTERNAL
+    fi
+    mv -f "${data_bonds}.tmp" "${data_bonds}"
+fi
+
+
+
+
+if [ -s "${data_angles}" ]; then
+    if [ ! -z $REMOVE_DUPLICATE_ANGLES ]; then
+        if ! $PYTHON_COMMAND "${SCRIPT_DIR}/nbody_reorder_atoms.py" \
+                             Angles \
+	                     nbody_Angles.py \
+                             < "${data_angles}" \
+                             > "${data_angles}.tmp"; then
+            ERR_INTERNAL
+        fi
+        cp -f "${data_angles}.tmp" "${data_angles}"
+        if ! $PYTHON_COMMAND "${SCRIPT_DIR}/remove_duplicates_nbody.py" 3 \
+                             < "${data_angles}" \
+                             > "${data_angles}.tmp"; then
+            ERR_INTERNAL
+        fi
+        mv "${data_angles}.tmp" "${data_angles}"
+        if ! $PYTHON_COMMAND "${SCRIPT_DIR}/remove_duplicates_nbody.py" 3 \
+                             < "${data_angles}.template" \
+                             > "${data_angles}.tmp"; then
+            ERR_INTERNAL
+        fi
+        mv "${data_angles}.tmp" "${data_angles}".template
+    fi
+    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/renumber_DATA_first_column.py" \
+                         < "${data_angles}" \
+                         > "${data_angles}.tmp"; then
+        ERR_INTERNAL
+    fi
+    mv -f "${data_angles}.tmp" "${data_angles}"
+fi
+
+
+if [ -s "${data_dihedrals}" ]; then
+    if [ ! -z $REMOVE_DUPLICATE_DIHEDRALS ]; then
+        if ! $PYTHON_COMMAND "${SCRIPT_DIR}/nbody_reorder_atoms.py" \
+                             Dihedrals \
+	                     nbody_Dihedrals.py \
+                             < "${data_dihedrals}" \
+                             > "${data_dihedrals}.tmp"; then
+            ERR_INTERNAL
+        fi
+        cp -f "${data_dihedrals}.tmp" "${data_dihedrals}"
+        if ! $PYTHON_COMMAND "${SCRIPT_DIR}/remove_duplicates_nbody.py" 4 \
+                             < "${data_dihedrals}" \
+                             > "${data_dihedrals}.tmp"; then
+            ERR_INTERNAL
+        fi
+        mv "${data_dihedrals}.tmp" "${data_dihedrals}"
+        if ! $PYTHON_COMMAND "${SCRIPT_DIR}/remove_duplicates_nbody.py" 4 \
+                             < "${data_dihedrals}.template" \
+                             > "${data_dihedrals}.tmp"; then
+            ERR_INTERNAL
+        fi
+        mv "${data_dihedrals}.tmp" "${data_dihedrals}.template"
+    fi
+    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/renumber_DATA_first_column.py" \
+                         < "${data_dihedrals}" \
+                         > "${data_dihedrals}.tmp"; then
+        ERR_INTERNAL
+    fi
+    mv -f "${data_dihedrals}.tmp" "${data_dihedrals}"
+
+    if  [ ! -z $FILE_dihedrals_by_type2 ]; then
+	MSG_MULTIPLE_DIHEDRAL_RULES=$(cat <<EOF
+#############################################################################
+WARNING:
+  It appears as though multiple conflicting rules were used to generate
+DIHEDRAL interactions.  (This can occur when combining molecules built with 
+different force-field rules).  In your case, you are using rules defined here:
+   "$FILE_dihedrals_by_type2"
+   "$FILE_dihedrals_by_type1"
+   (Files ending in .py are located here:
+    $SCRIPT_DIR/nbody_alternate_symmetry/)
+If the molecules built using these two different force-field settings are not
+connected, AND if you do NOT override force-field dihedrals with explicitly 
+defined dihedrals, then you can probably ignore this warning message.  Otherwise
+please check the list of dihedral interactions to make sure they are correct!
+(It might help to build a much smaller system using the same molecule types.)
+#############################################################################
+
+EOF
+)
+	echo "$MSG_MULTIPLE_DIHEDRAL_RULES" >&2
+    fi
+fi
+
+
+if [ -s "${data_impropers}" ]; then
+    if [ ! -z $REMOVE_DUPLICATE_IMPROPERS ]; then
+        if ! $PYTHON_COMMAND "${SCRIPT_DIR}/nbody_reorder_atoms.py" \
+                             Impropers \
+	                     nbody_Impropers.py \
+                             < "${data_impropers}" \
+                             > "${data_impropers}.tmp"; then
+            ERR_INTERNAL
+        fi
+        cp -f "${data_impropers}.tmp" "${data_impropers}"
+        if ! $PYTHON_COMMAND "${SCRIPT_DIR}/remove_duplicates_nbody.py" 4 \
+                             < "${data_impropers}" \
+                             > "${data_impropers}.tmp"; then
+            ERR_INTERNAL
+        fi
+        mv "${data_impropers}.tmp" "${data_impropers}"
+        if ! $PYTHON_COMMAND "${SCRIPT_DIR}/remove_duplicates_nbody.py" 4 \
+                             < "${data_impropers}.template" \
+                             > "${data_impropers}.tmp"; then
+            ERR_INTERNAL
+        fi
+        mv "${data_impropers}.tmp" "${data_impropers}.template"
+    fi
+    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/renumber_DATA_first_column.py" \
+                         < "${data_impropers}" \
+                         > "${data_impropers}.tmp"; then
+        ERR_INTERNAL
+    fi
+    mv -f "${data_impropers}.tmp" "${data_impropers}"
+
+    if  [ ! -z $FILE_impropers_by_type2 ]; then
+	MSG_MULTIPLE_IMPROPER_RULES=$(cat <<EOF
+#############################################################################
+WARNING:
+  It appears as though multiple conflicting rules were used to generate
+IMPROPER interactions.  (This can occur when combining molecules built with 
+different force-field rules.)  In your case, you are using rules defined here:
+   "$FILE_impropers_by_type2"
+   "$FILE_impropers_by_type1"
+   (Files ending in .py are located here:
+    $SCRIPT_DIR/nbody_alternate_symmetry/)
+If the molecules built using these two different force-field settings are not
+connected, AND if you do NOT override force-field imrpopers with explicitly 
+defined impropers, then you can probably ignore this warning message.  Otherwise
+please check the list of improper interactions to make sure they are correct!
+(It might help to build a much smaller system using the same molecule types.)
+#############################################################################
+
+EOF
+)
+	echo "$MSG_MULTIPLE_IMPROPER_RULES" >&2
+    fi
+
+fi
+
+
+# -------------------------------------------------------
+
+
+NATOMTYPES=`awk '/^@\/atom:/{n++}END{print n}' < ttree_assignments.txt`
+NBONDTYPES=`awk '/^@\/bond:/{n++}END{print n}' < ttree_assignments.txt`
+NANGLETYPES=`awk '/^@\/angle:/{n++}END{print n}' < ttree_assignments.txt`
+NDIHEDRALTYPES=`awk '/^@\/dihedral:/{n++}END{print n}' < ttree_assignments.txt`
+NIMPROPERTYPES=`awk '/^@\/improper:/{n++}END{print n}' < ttree_assignments.txt`
+
+#NATOMS=`awk '/^\$\/atom:/{n++}END{print n}' < ttree_assignments.txt`
+#NBONDS=`awk '/^\$\/bond:/{n++}END{print n}' < ttree_assignments.txt`
+#NANGLES=`awk '/^\$\/angle:/{n++}END{print n}' < ttree_assignments.txt`
+#NDIHEDRALS=`awk '/^\$\/dihedral:/{n++}END{print n}' < ttree_assignments.txt`
+#NIMPROPERS=`awk '/^\$\/improper:/{n++}END{print n}' < ttree_assignments.txt`
+
+NATOMS="0"
+NBONDS="0"
+NANGLES="0"
+NDIHEDRALS="0"
+NIMPROPERS="0"
+
+if [ -s "${data_atoms}" ]; then 
+  NATOMS=`awk 'END{print NR}' < "${data_atoms}"`
+fi
+if [ -s "${data_bonds}" ]; then 
+  NBONDS=`awk 'END{print NR}' < "${data_bonds}"`
+fi
+if [ -s "${data_angles}" ]; then 
+  NANGLES=`awk 'END{print NR}' < "${data_angles}"`
+fi
+if [ -s "${data_dihedrals}" ]; then 
+  NDIHEDRALS=`awk 'END{print NR}' < "${data_dihedrals}"`
+fi
+if [ -s "${data_impropers}" ]; then 
+  NIMPROPERS=`awk 'END{print NR}' < "${data_impropers}"`
+fi
+
+
+
+rm -f "$OUT_FILE_DATA"
+
+
+echo "LAMMPS Description" > "$OUT_FILE_DATA"
+echo "" >> "$OUT_FILE_DATA"
+echo "     $NATOMS  atoms" >> "$OUT_FILE_DATA"
+if [ -n "$NBONDS" ]; then
+    echo "     $NBONDS  bonds" >> "$OUT_FILE_DATA"
+fi
+if [ -n "$NANGLES" ]; then
+    echo "     $NANGLES  angles" >> "$OUT_FILE_DATA"
+fi
+if [ -n "$NDIHEDRALS" ]; then
+    echo "     $NDIHEDRALS  dihedrals" >> "$OUT_FILE_DATA"
+fi
+if [ -n "$NIMPROPERS" ]; then
+    echo "     $NIMPROPERS  impropers" >> "$OUT_FILE_DATA"
+fi
+
+echo "" >> "$OUT_FILE_DATA"
+echo "     $NATOMTYPES  atom types" >> "$OUT_FILE_DATA"
+
+if [ -n "$NBONDTYPES" ]; then
+    echo "     $NBONDTYPES  bond types" >> "$OUT_FILE_DATA"
+fi
+if [ -n "$NANGLETYPES" ]; then
+    echo "     $NANGLETYPES  angle types" >> "$OUT_FILE_DATA"
+fi
+if [ -n "$NDIHEDRALTYPES" ]; then
+    echo "     $NDIHEDRALTYPES  dihedral types" >> "$OUT_FILE_DATA"
+fi
+if [ -n "$NIMPROPERTYPES" ]; then
+    echo "     $NIMPROPERTYPES  improper types" >> "$OUT_FILE_DATA"
+fi
+echo "" >> "$OUT_FILE_DATA"
+
+
+# --- PERIODIC BOUNDARY CONDITIONS ---
+
+# Note: If there is a "$data_boundary" file present, it overrides any settings
+#       which may have been stored in a pdb file or other external file.
+
+if [ -s "$data_pbc" ] && [ ! -s "$data_boundary" ]; then
+    mv -f "$data_pbc" "$data_boundary"
+    echo "WARNING: write_once(\"$data_pbc\") is depreciated" >&2
+    echo "     Use write_once(\"$data_boundary\") instead" >&2
+fi
+
+if [ -s "$data_boundary" ]; then
+    # Copy the boundary conditions from the "$data_boundary" file.
+    # Don't assume there is only one line containing "xlo xhi", for example.
+    # It's possible the user wrote the boundary conditions multiple times.
+    # As always, the most recent setting overrides the earlier settings.
+    BOXSIZE_MINX=`tr -d '\015' < "$data_boundary" | awk '{if ($3=="xlo") {xlo=$1}} END{print xlo}'`
+    BOXSIZE_MAXX=`tr -d '\015' < "$data_boundary" | awk '{if ($4=="xhi") {xhi=$2}} END{print xhi}'`
+
+    BOXSIZE_MINY=`tr -d '\015' < "$data_boundary" | awk '{if ($3=="ylo") {ylo=$1}} END{print ylo}'`
+    BOXSIZE_MAXY=`tr -d '\015' < "$data_boundary" | awk '{if ($4=="yhi") {yhi=$2}} END{print yhi}'`
+
+    BOXSIZE_MINZ=`tr -d '\015' < "$data_boundary" | awk '{if ($3=="zlo") {zlo=$1}} END{print zlo}'`
+    BOXSIZE_MAXZ=`tr -d '\015' < "$data_boundary" | awk '{if ($4=="zhi") {zhi=$2}} END{print zhi}'`
+
+    if [ -z "$BOXSIZE_MINX" ] || [ -z "$BOXSIZE_MAXX" ]; then
+        echo "Error: Problem with box boundary format (\"xlo xhi\") in \"$data_boundary\"" >&2
+        exit 12
+    fi
+    if [ -z "$BOXSIZE_MINY" ] || [ -z "$BOXSIZE_MAXY" ]; then
+        echo "Error: Problem with box boundary format (\"ylo yhi\") in \"$data_boundary\"" >&2
+        exit 12
+    fi
+    if [ -z "$BOXSIZE_MINZ" ] || [ -z "$BOXSIZE_MAXZ" ]; then
+        echo "Error: Problem with box boundary format (\"zlo zhi\") in \"$data_boundary\"" >&2
+        exit 12
+    fi
+
+    BOXSIZE_XY=`awk '{if ($4=="xy") {xy=$1}} END{print xy}' < "$data_boundary"`
+    BOXSIZE_XZ=`awk '{if ($5=="xz") {xz=$2}} END{print xz}' < "$data_boundary"`
+    BOXSIZE_YZ=`awk '{if ($6=="yz") {yz=$3}} END{print yz}' < "$data_boundary"`
+
+    if [ -n "$BOXSIZE_XY" ] || [ -n "$BOXSIZE_XZ" ] || [ -n "$BOXSIZE_YZ" ]; then
+        if [ -n "$BOXSIZE_XY" ] && [ -n "$BOXSIZE_XZ" ] && [ -n "$BOXSIZE_YZ" ]; then
+            #echo "triclinic_parameters: XY XZ YZ = $BOXSIZE_XY $BOXSIZE_XZ $BOXSIZE_YZ" >&2
+            TRICLINIC="True"
+        else
+            echo "Error: Problem with triclinic format (\"xy xz yz\") in \"$data_boundary\"" >&2
+            exit 13
+        fi
+    fi
+fi
+
+
+
+
+if [ -z "$BOXSIZE_MINX" ] || [ -z "$BOXSIZE_MAXX" ] || [ -z "$BOXSIZE_MINY" ] || [ -z "$BOXSIZE_MAXY" ] || [ -z "$BOXSIZE_MINZ" ] || [ -z "$BOXSIZE_MAXZ" ]; then
+    echo "Periodic boundary conditions unspecified. Attempting to generate automatically." >&2
+
+    # By default, disable triclinic
+    BOXSIZE_XY=""
+    BOXSIZE_XZ=""
+    BOXSIZE_YZ=""
+    TRICLINIC=""
+
+    if [ -s "$tmp_atom_coords" ]; then
+        # Estimate the minimimum, maximum x,y,z values
+        # from the coordinate data.
+
+        MINMAX_BOUNDS=`awk 'BEGIN{first=1}{if (NF>=3){x=$1; y=$2; z=$3; if (first) {first=0; xmin=x; xmax=x; ymin=y; ymax=y; zmin=z; zmax=z;} else {if (x<xmin) xmin=x; if (x>xmax) xmax=x; if (y<ymin) ymin=y; if (y>ymax) ymax=y; if (z<zmin) zmin=z; if (z>zmax) zmax=z;}}} END{print xmin" "xmax" "ymin" "ymax" "zmin" "zmax;}' < "$tmp_atom_coords"`
+
+        # ...and add a narrow margin (10%) around the boundaries:
+        BOXSIZE_MINX=`echo $MINMAX_BOUNDS | awk "{margin=0.1; width=$2-$1; print $1-0.5*margin*width}"`
+        BOXSIZE_MAXX=`echo $MINMAX_BOUNDS | awk "{margin=0.1; width=$2-$1; print $2+0.5*margin*width}"`
+        BOXSIZE_MINY=`echo $MINMAX_BOUNDS | awk "{margin=0.1; width=$4-$3; print $3-0.5*margin*width}"`
+        BOXSIZE_MAXY=`echo $MINMAX_BOUNDS | awk "{margin=0.1; width=$4-$3; print $4+0.5*margin*width}"`
+        BOXSIZE_MINZ=`echo $MINMAX_BOUNDS | awk "{margin=0.1; width=$6-$5; print $5-0.5*margin*width}"`
+        BOXSIZE_MAXZ=`echo $MINMAX_BOUNDS | awk "{margin=0.1; width=$6-$5; print $6+0.5*margin*width}"`
+    else
+        # By default, choose some reasonably large box:
+        BOXSIZE_MINX="-100.0"
+        BOXSIZE_MAXX="100.0"
+        BOXSIZE_MINY="-100.0"
+        BOXSIZE_MAXY="100.0"
+        BOXSIZE_MINZ="-100.0"
+        BOXSIZE_MAXZ="100.0"
+        # ...and print message scolding the user for being lazy
+        echo "----------------------------------------------------------------------" >&2
+        echo "---- WARNING: Unable to determine periodic boundary conditions.   ----" >&2
+        echo "----           (A default cube of volume=(200.0)^3 was used.      ----" >&2
+        echo "----               This is probably not what you want!)           ----" >&2
+        echo "---- It is recommended that you specify your periodic boundary    ----" >&2
+        echo "---- by adding a write_once(\"Boundary\") command to your .lt file. ----" >&2
+        echo "---- For example:                                                 ----" >&2
+        #echo "----------------------------------------------------------------------" >&2
+        echo "----                                                              ----" >&2
+        echo "----   write_once(\"Boundary\") {                                   ----" >&2
+        echo "----     2.51  46.79 xlo xhi                                      ----" >&2
+        echo "----     -4.38 35.824 ylo yhi                                     ----" >&2
+        echo "----     0.3601 42.95 zlo zhi                                     ----" >&2
+        echo "----   }                                                          ----" >&2
+        echo "----------------------------------------------------------------------" >&2
+    fi
+fi
+
+
+
+
+if [ -z "$TRICLINIC" ]; then
+    echo "  $BOXSIZE_MINX $BOXSIZE_MAXX xlo xhi" >> "$OUT_FILE_DATA"
+    echo "  $BOXSIZE_MINY $BOXSIZE_MAXY ylo yhi" >> "$OUT_FILE_DATA"
+    echo "  $BOXSIZE_MINZ $BOXSIZE_MAXZ zlo zhi" >> "$OUT_FILE_DATA"
+else
+    echo "triclinic parameters: XY XZ YZ = $BOXSIZE_XY $BOXSIZE_XZ $BOXSIZE_YZ" >&2
+    echo "" >&2
+    # Otherwise, this is a triclinic (non orthoganal) crystal basis.
+    # LAMMPS represents triclinic symmetry using a different set of parameters
+    # (lx,ly,lz,xy,xz,yz) than the PDB file format (alpha,beta,gamma).
+    echo "  $BOXSIZE_MINX $BOXSIZE_MAXX xlo xhi" >> "$OUT_FILE_DATA"
+    echo "  $BOXSIZE_MINY $BOXSIZE_MAXY ylo yhi" >> "$OUT_FILE_DATA"
+    echo "  $BOXSIZE_MINZ $BOXSIZE_MAXZ zlo zhi" >> "$OUT_FILE_DATA"
+    #echo "  0.000000 $BOXSIZE_X xlo xhi" >> "$OUT_FILE_DATA"
+    #echo "  0.000000 $BOXSIZE_Y ylo yhi" >> "$OUT_FILE_DATA"
+    #echo "  0.000000 $BOXSIZE_Z zlo zhi" >> "$OUT_FILE_DATA"
+    echo "  $BOXSIZE_XY $BOXSIZE_XZ $BOXSIZE_YZ xy xz yz" >> "$OUT_FILE_DATA"
+    #echo "a,b,c,alpha,beta,gamma = $BOXSIZE_A,$BOXSIZE_B,$BOXSIZE_C,$ALPHA,$BETA,$GAMMA"
+fi
+echo "" >> "$OUT_FILE_DATA"
+
+
+
+
+if [ -s "$data_header" ]; then
+  cat "$data_header" >> "$OUT_FILE_DATA"
+  echo "" >> "$OUT_FILE_DATA"
+fi
+
+
+if [ -s "$data_masses" ]; then
+    echo "Masses" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+    cat "$data_masses" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+else
+    echo "WARNING: missing file \"$data_masses\"" >&2
+fi
+
+
+if [ -s "$data_pair_coeffs" ]; then
+    echo "Pair Coeffs" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+    cat "$data_pair_coeffs" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+else
+    if [ ! -s "$in_settings" ] || (! grep -q pair_coeff "$in_settings"); then
+        echo "WARNING: no pair coeffs have been set!" >&2
+    fi
+fi
+
+
+if [ -s "$data_bond_coeffs" ]; then
+    echo "Bond Coeffs" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+    cat "$data_bond_coeffs" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+else
+    if [ -n "$NBONDTYPES" ] && ( [ ! -s "$in_settings" ] || (! grep -q bond_coeff "$in_settings") ); then
+        echo "WARNING: no bond coeff have been set!" >&2
+    fi
+fi
+
+
+if [ -s "$data_angle_coeffs" ]; then
+    echo "Angle Coeffs" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+    cat "$data_angle_coeffs" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+else
+    if [ -n "$NANGLETYPES" ] && ( [ ! -s "$in_settings" ] || (! grep -q angle_coeff "$in_settings") ); then
+        echo "WARNING: no angle coeffs have been set!" >&2
+    fi
+fi
+
+if [ -s "$data_dihedral_coeffs" ]; then
+    echo "Dihedral Coeffs" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+    cat "$data_dihedral_coeffs" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+else
+    if [ -n "$NDIHEDRALTYPES" ] && ( [ ! -s "$in_settings" ] || (! grep -q dihedral_coeff "$in_settings") ); then
+        echo "WARNING: no dihedral coeffs have been set!" >&2
+    fi
+fi
+
+if [ -s "$data_improper_coeffs" ]; then
+    echo "Improper Coeffs" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+    cat "$data_improper_coeffs" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+else
+    if [ -n "$NIMPROPERTYPES" ] && ( [ ! -s "$in_settings" ] || (! grep -q improper_coeff "$in_settings") ); then
+        echo "WARNING: no improper coeffs have been set!" >&2
+    fi
+fi
+
+
+# data file sections specific to class2 force-fields:
+
+if [ -s "$data_bondbond_coeffs" ]; then
+    echo "BondBond Coeffs" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+    cat "$data_bondbond_coeffs" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+fi
+
+if [ -s "$data_bondangle_coeffs" ]; then
+    echo "BondAngle Coeffs" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+    cat "$data_bondangle_coeffs" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+fi
+
+if [ -s "$data_middlebondtorsion_coeffs" ]; then
+    echo "MiddleBondTorsion Coeffs" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+    cat "$data_middlebondtorsion_coeffs" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+fi
+
+if [ -s "$data_endbondtorsion_coeffs" ]; then
+    echo "EndBondTorsion Coeffs" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+    cat "$data_endbondtorsion_coeffs" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+fi
+
+if [ -s "$data_angletorsion_coeffs" ]; then
+    echo "AngleTorsion Coeffs" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+    cat "$data_angletorsion_coeffs" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+fi
+
+if [ -s "$data_angleangletorsion_coeffs" ]; then
+    echo "AngleAngleTorsion Coeffs" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+    cat "$data_angleangletorsion_coeffs" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+fi
+
+if [ -s "$data_bondbond13_coeffs" ]; then
+    echo "BondBond13 Coeffs" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+    cat "$data_bondbond13_coeffs" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+fi
+
+if [ -s "$data_angleangle_coeffs" ]; then
+    echo "AngleAngle Coeffs" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+    cat "$data_angleangle_coeffs" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+fi
+
+
+
+if [ -s "$data_atoms" ]; then
+    echo "Atoms" >> "$OUT_FILE_DATA"
+    if [ -s "$tmp_atom_coords" ]; then
+        echo "# (Note: x,y,z coordinates may overlap and can be modified later.)" >> "$OUT_FILE_DATA"
+    else
+        echo "" >> "$OUT_FILE_DATA"
+    fi
+    cat "$data_atoms" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+else
+    echo "WARNING: missing file \"$data_atoms\"" >&2
+fi
+
+if [ -s "$data_ellipsoids" ]; then
+    echo "Ellipsoids" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+    cat "$data_ellipsoids" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+fi
+
+if [ -s "$data_triangles" ]; then
+    echo "Triangles" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+    cat "$data_triangles" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+fi
+
+if [ -s "$data_lines" ]; then
+    echo "Lines" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+    cat "$data_lines" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+fi
+
+if [ -s "$data_velocities" ]; then
+    echo "Velocities" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+    cat "$data_velocities" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+#else
+#    echo "Velocities" >> "$OUT_FILE_DATA"
+#    echo "" >> "$OUT_FILE_DATA"
+#    awk '{print $1 " 0.0 0.0 0.0"}' < "$data_atoms" >> "$OUT_FILE_DATA"
+#    echo "" >> "$OUT_FILE_DATA"
+fi
+
+if [ -s "$data_bonds" ]; then
+    echo "Bonds" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+    cat "$data_bonds" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+#else
+#    echo "WARNING: missing file \"$data_bonds\"" >&2
+fi
+
+
+
+if [ -s "$data_angles" ]; then
+    echo "Angles" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+    cat "$data_angles" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+#else
+#    echo "WARNING: missing file \"$data_angles\"" >&2
+fi
+
+if [ -s "$data_dihedrals" ]; then
+    echo "Dihedrals" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+    cat "$data_dihedrals" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+#else
+#    echo "WARNING: missing file \"$data_dihedrals\"" >&2
+fi
+
+if [ -s "$data_impropers" ]; then
+    echo "Impropers" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+    cat "$data_impropers" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+#else
+#    echo "WARNING: missing file \"$data_impropers\"" >&2
+fi
+
+
+
+
+
+
+rm -f $OUT_FILE_INPUT_SCRIPT
+
+if [ -s "$in_init" ]; then
+    echo "" >> $OUT_FILE_INPUT_SCRIPT
+    cp -f "$in_init" $OUT_FILE_INIT
+    echo "" >> $OUT_FILE_INPUT_SCRIPT
+    echo "# ----------------- Init Section -----------------" >> $OUT_FILE_INPUT_SCRIPT
+    echo "" >> $OUT_FILE_INPUT_SCRIPT
+    echo "include \"$OUT_FILE_INIT\"" >> $OUT_FILE_INPUT_SCRIPT
+    #echo "# \"$in_init\" typically contains various styles, dimensions, and units:" >> $OUT_FILE_INPUT_SCRIPT
+    #echo "include \"$in_init\"" >> $OUT_FILE_INPUT_SCRIPT
+    #cat "$in_init" >> $OUT_FILE_INPUT_SCRIPT
+    echo "" >> $OUT_FILE_INPUT_SCRIPT
+fi
+
+
+echo "" >> $OUT_FILE_INPUT_SCRIPT
+echo "# ----------------- Atom Definition Section -----------------" >> $OUT_FILE_INPUT_SCRIPT
+echo "" >> $OUT_FILE_INPUT_SCRIPT
+echo "read_data \"$OUT_FILE_DATA\"" >> $OUT_FILE_INPUT_SCRIPT
+echo "" >> $OUT_FILE_INPUT_SCRIPT
+echo "# ----------------- Settings Section -----------------" >> $OUT_FILE_INPUT_SCRIPT
+echo "" >> $OUT_FILE_INPUT_SCRIPT
+
+
+if [ -s "$in_settings" ]; then
+    #echo "# \"$in_settings\" typically contains coeffs, fixes, groups & modify commands:" >> $OUT_FILE_INPUT_SCRIPT
+    #echo "include \"$in_settings\"" >> $OUT_FILE_INPUT_SCRIPT
+    #cat "$in_settings" >> $OUT_FILE_INPUT_SCRIPT
+    cp -f "$in_settings" $OUT_FILE_SETTINGS
+    echo "include \"$OUT_FILE_SETTINGS\"" >> $OUT_FILE_INPUT_SCRIPT
+    echo "" >> $OUT_FILE_INPUT_SCRIPT
+fi
+
+
+if [ -s "$tmp_atom_coords" ]; then
+
+    NATOMS=`awk '/^\\\$\/atom:/{n++}END{print n}' < ttree_assignments.txt`
+    NATOMCRDS=`awk '{if (NF>=3) natom+=1} END{print(natom)}' < "$tmp_atom_coords"`
+    if [ $NATOMS -ne $NATOMCRDS ]; then 
+        echo "Error: Number of atoms in coordinate file provided by user ($NATOMCRDS)" >&2
+        echo "does not match the number of atoms generated in ttree file ($NATOMS)" >&2
+        exit 14
+    fi
+
+    # Copy the coordinates in $tmp_atom_coords into $OUT_FILE_DATA
+    rm -f "$OUT_FILE_COORDS"
+    if ! eval $PYTHON_COMMAND "${SCRIPT_DIR}/raw2data.py" $ATOM_STYLE "$OUT_FILE_DATA" < "$tmp_atom_coords" > "$OUT_FILE_COORDS"; then
+        ERR_INTERNAL
+    fi
+    mv -f "$OUT_FILE_COORDS" "$OUT_FILE_DATA"
+
+    # Previously, in earlier versions of moltemplate, we used to 
+    # create a new input script containing "set" commands which the
+    # user was supposed to tell LAMMPS to read using an "include" command.
+    # If for some reason, you want to go back to doing it that way, then
+    # uncomment the following 6 lines:
+    #
+    #rm -f "$OUT_FILE_COORDS"
+    #awk '{if (NF>=3) {natom++; print "set atom "natom"  x "$1"  y "$2"  z "$3"  image 0 0 0"}}' < "$tmp_atom_coords" >> "$OUT_FILE_COORDS"
+    #echo "# Load the atom coordinates:" >> $OUT_FILE_INPUT_SCRIPT
+    #echo "" >> $OUT_FILE_INPUT_SCRIPT
+    #echo "include \"$OUT_FILE_COORDS\"" >> $OUT_FILE_INPUT_SCRIPT
+    #echo "" >> $OUT_FILE_INPUT_SCRIPT
+
+else
+    rm -f "$OUT_FILE_COORDS"
+#    echo "Warning: (moltemplate.sh)" >&2
+#    echo "         Atomic coordinates were not supplied externally" >&2
+#    echo "         (for example using the \"-pdb\" or \"-xyz\" arguments)." >&2
+#    echo "         Hopefully you used rot(), trans() lttree commands to move" >&2
+#    echo "         molecules to non-overlapping positions." >&2
+fi
+
+
+
+# ############## CLEAN UP ################
+
+# A lot of files have been created along the way. 
+# However only a few of them are actually useful. 
+#
+# Optional: clean up some non-essential temporary 
+#           files created by running ttree
+# We move the non-essential files into a different directory
+# (but we don't delete them).
+
+if [ ! -d output_ttree ]; then
+    mkdir output_ttree
+fi
+
+
+
+
+# Move temporary files into the "output_ttree/" directory:
+OIFS=$IFS
+#IFS=$'\n'
+IFS="
+"
+for file in $MOLTEMPLATE_TEMP_FILES; do
+    if [ -e "$file" ]; then
+        rm -f "output_ttree/$file" >/dev/null 2>&1 || true
+        #echo "file=\"$file\""
+        #mv "$file" output_ttree/ >/dev/null 2>&1 || true
+        #dos2unix < "$file" > "output_ttree/$file"
+        tr -d '\r' < "$file" > "output_ttree/$file"
+        rm -f "$file" >/dev/null 2>&1 || true
+    fi
+done
+IFS=$OIFS
+
+
+
+
+
+# ############## DEAL WITH CUSTOM NON-STANDARD SECTIONS ################
+
+
+N_data_prefix=`expr length "$data_prefix"`
+ls "${data_prefix}"* 2> /dev/null | while read file_name; do
+    #If using bash:
+    #section_name="${file_name:$N_data_prefix}"
+    #If using sh:
+    section_name=`expr substr "$file_name" $(($N_data_prefix+1)) 1000000`
+    # Create a new section in the data file 
+    # matching the portion of the name of 
+    # the file after the data_prefix.
+    echo "" >> "$OUT_FILE_DATA"
+    echo "$section_name" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+    cat "$file_name" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+    mv -f "$file_name" output_ttree/
+done
+
+
+if [ -e "$data_prefix_no_space" ]; then
+    echo "" >> "$OUT_FILE_DATA"
+    cat "$data_prefix_no_space" >> "$OUT_FILE_DATA"
+    echo "" >> "$OUT_FILE_DATA"
+    mv -f "$data_prefix_no_space" output_ttree/
+fi
+
+
+
+if [ -e "$OUT_FILE_DATA" ]; then
+    mv -f "$OUT_FILE_DATA" "$OUT_FILE_DATA.tmp" >/dev/null 2>&1 || true
+    #dos2unix < "$OUT_FILE_DATA.tmp" > "$OUT_FILE_DATA"
+    tr -d '\r' < "$OUT_FILE_DATA.tmp" > "$OUT_FILE_DATA"
+    rm -f "$OUT_FILE_DATA.tmp" >/dev/null 2>&1 || true
+fi
+
+
+
+N_in_prefix=`expr length "$in_prefix"`
+ls "${in_prefix}"* 2> /dev/null | while read file_name; do
+    #If using bash:
+    #section_name="${file_name:$N_in_prefix}"
+    #If using sh:
+    SECTION_NAME=`expr substr "$file_name" $(($N_in_prefix+1)) 1000000`
+    FILE_SUFFIX=`echo "$SECTION_NAME" | awk '{print tolower($0)}'`
+    # Create a new section in the lammps input script
+    # matching the portion of the name of 
+    # the file after the in_prefix.
+    echo "" >> $OUT_FILE_INPUT_SCRIPT
+    echo "# ----------------- $SECTION_NAME Section -----------------" >> $OUT_FILE_INPUT_SCRIPT
+    cp -f "$file_name" ${OUT_FILE_INPUT_SCRIPT}.${FILE_SUFFIX}
+
+    echo "" >> $OUT_FILE_INPUT_SCRIPT
+    echo "include \"${OUT_FILE_INPUT_SCRIPT}.${FILE_SUFFIX}\"" >> $OUT_FILE_INPUT_SCRIPT
+    echo "" >> $OUT_FILE_INPUT_SCRIPT
+
+    mv -f "$file_name" output_ttree/
+done
+
+if [ -e "$in_prefix_no_space" ]; then
+    echo "" >> $OUT_FILE_INPUT_SCRIPT
+    cat "$in_prefix_no_space" >> $OUT_FILE_INPUT_SCRIPT
+    echo "" >> $OUT_FILE_INPUT_SCRIPT
+    mv -f "$in_prefix_no_space" output_ttree/
+fi
+
+
+# Swap the order of atom types I, J in all "pair_coeff I J ..." commands 
+# whenever I > J.  Do this for every input script file generated by moltemplate.
+# (Perhaps later I'll check to make sure the user did not specify contradictory
+#  "pair_coeff I J ..." and "pair_coeff J I ..." commands, but I won't do it
+#  here, because at this point we've thrown away the original atom type names,
+#  so there's no easy way to explain the problem to the user if there is one.)
+
+echo "" > input_scripts_so_far.tmp
+
+for file_name in "$OUT_FILE_INIT" "$OUT_FILE_INPUT_SCRIPT" "$OUT_FILE_SETTINGS"; do
+    if [ -s "$file_name" ]; then
+        echo "postprocessing file \"$file_name\"" >&2
+        if ! $PYTHON_COMMAND "${SCRIPT_DIR}/postprocess_input_script.py" input_scripts_so_far.tmp < "$file_name" > "$file_name.tmp"; then
+            ERR_INTERNAL
+        fi
+        echo "" >&2
+        mv -f "$file_name.tmp" "$file_name"
+        #cat "$file_name" >> input_scripts_so_far.tmp
+        #dos2unix < "$file_name" >> input_scripts_so_far.tmp
+        tr -d '\r' < "$file_name" >> input_scripts_so_far.tmp
+
+        # Delete all "bond_style" statements when no bond types are defined
+        if [ -z "$NBONDTYPES" ]; then
+            awk '{if ($1!="bond_style") print $0}' < "$file_name" > "${file_name}.tmp"
+            mv -f "$file_name.tmp" "$file_name"
+        fi
+        # Delete all "angle_style" statements when no angle types are defined
+        if [ -z "$NANGLETYPES" ]; then
+            awk '{if ($1!="angle_style") print $0}' < "$file_name" > "${file_name}.tmp"
+            mv -f "$file_name.tmp" "$file_name"
+        fi
+        # Delete all "dihedral_style" statements when no dihedral types are defined
+        if [ -z "$NDIHEDRALTYPES" ]; then
+            awk '{if ($1!="dihedral_style") print $0}' < "$file_name" > "${file_name}.tmp"
+            mv -f "$file_name.tmp" "$file_name"
+        fi
+        # Delete all "improper_style" statements when no improper types are defined
+        if [ -z "$NIMPROPERTYPES" ]; then
+            awk '{if ($1!="improper_style") print $0}' < "$file_name" > "${file_name}.tmp"
+            mv -f "$file_name.tmp" "$file_name"
+        fi
+    fi
+done
+
+
+ls "${in_prefix}"* 2> /dev/null | while read file_name; do
+    echo "postprocessing file \"$file_name\"" >&2
+    if ! $PYTHON_COMMAND "${SCRIPT_DIR}/postprocess_input_script.py" input_scripts_so_far.tmp < "$file_name" > "$file_name".tmp; then
+        ERR_INTERNAL
+    fi
+    echo "" >&2
+    mv "$file_name".tmp "$file_name"
+    cat "$file_name" >> input_scripts_so_far.tmp
+done
+
+rm -f input_scripts_so_far.tmp
+
+
+
+# ############ Optional: Add a fake run section as an example ############
+
+
+echo "" >> $OUT_FILE_INPUT_SCRIPT
+echo "# ----------------- Run Section -----------------" >> $OUT_FILE_INPUT_SCRIPT
+echo "" >> $OUT_FILE_INPUT_SCRIPT
+echo "# The lines above define the system you want to simulate." >> $OUT_FILE_INPUT_SCRIPT
+echo "# What you do next is up to you." >> $OUT_FILE_INPUT_SCRIPT
+echo "# Typically a user would minimize and equilibrate" >> $OUT_FILE_INPUT_SCRIPT
+echo "# the system using commands similar to the following:" >> $OUT_FILE_INPUT_SCRIPT
+echo "#  ----   examples   ----" >> $OUT_FILE_INPUT_SCRIPT
+echo "#" >> $OUT_FILE_INPUT_SCRIPT
+echo "#  -- minimize --" >> $OUT_FILE_INPUT_SCRIPT
+echo "# minimize 1.0e-5 1.0e-7 1000 10000" >> $OUT_FILE_INPUT_SCRIPT
+echo "# (Note: Some fixes, for example \"shake\", interfere with the minimize command," >> $OUT_FILE_INPUT_SCRIPT
+echo "#        You can use the \"unfix\" command to disable them before minimization.)" >> $OUT_FILE_INPUT_SCRIPT
+echo "#  -- declare time step for normal MD --" >> $OUT_FILE_INPUT_SCRIPT
+echo "# timestep 1.0" >> $OUT_FILE_INPUT_SCRIPT
+echo "#  -- run at constant pressure (Nose-Hoover)--" >> $OUT_FILE_INPUT_SCRIPT
+#echo "# timestep 1.0" >> $OUT_FILE_INPUT_SCRIPT
+echo "# fix   fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0">>$OUT_FILE_INPUT_SCRIPT
+echo "#  -- ALTERNATELY, run at constant volume (Nose-Hoover) --" >> $OUT_FILE_INPUT_SCRIPT
+echo "# fix   fxnvt all nvt temp 300.0 300.0 500.0 tchain 1" >> $OUT_FILE_INPUT_SCRIPT
+echo "#  -- ALTERNATELY, run at constant volume using Langevin dynamics. --" >> $OUT_FILE_INPUT_SCRIPT
+echo "#  -- (This is good for sparse CG polymers in implicit solvent.)   --" >> $OUT_FILE_INPUT_SCRIPT
+echo "# fix fxlan all langevin 300.0 300.0 5000 48279" >> $OUT_FILE_INPUT_SCRIPT
+echo "#  -- Now, finally run the simulation --" >> $OUT_FILE_INPUT_SCRIPT
+echo "# run   50000" >> $OUT_FILE_INPUT_SCRIPT
+#echo "# write_restart system_after_nvt.rst" >> $OUT_FILE_INPUT_SCRIPT
+#echo "# run   50000" >> $OUT_FILE_INPUT_SCRIPT
+#echo "# write_restart system_after_npt.rst" >> $OUT_FILE_INPUT_SCRIPT
+echo "#  ---- (end of examples) ----">> $OUT_FILE_INPUT_SCRIPT
+#echo "# It is the responsibility of the user to learn LAMMPS and specify these">>$OUT_FILE_INPUT_SCRIPT
+#echo "# these commands." >> $OUT_FILE_INPUT_SCRIPT
+echo "" >> $OUT_FILE_INPUT_SCRIPT
+
+
+
+# Finally, if the -vmd argument was included, start up VMD and
+# view the system (using topotools to convert the 
+
+if [ ! -z $RUN_VMD_AT_END ]; then
+
+    echo "topo readlammpsdata $OUT_FILE_DATA full" > vmd_viz_moltemplate.tcl.tmp
+    bn=`basename $OUT_FILE_DATA .data`
+    echo "animate write psf $bn.psf" >> vmd_viz_moltemplate.tcl.tmp
+    vmd -e vmd_viz_moltemplate.tcl.tmp
+    rm -rf vmd_viz_moltemplate.tcl.tmp
+
+fi
diff --git a/tools/moltemplate/src/nbody_Angles.py b/tools/moltemplate/src/nbody_Angles.py
new file mode 100644
index 0000000000..66775743dc
--- /dev/null
+++ b/tools/moltemplate/src/nbody_Angles.py
@@ -0,0 +1,52 @@
+from nbody_graph_search import Ugraph
+
+# This file defines how 3-body angle interactions are generated by moltemplate
+# by default.  It can be overridden by supplying your own custom file.
+
+#    To find 3-body "angle" interactions, we would use this subgraph:
+#
+#                               
+#       *---*---*           =>  1st bond connects atoms 0 and 1
+#       0   1   2               2nd bond connects atoms 1 and 2
+#
+
+bond_pattern = Ugraph([(0,1), (1,2)])
+# (Ugraph atom indices begin at 0, not 1)
+
+
+#    The next function eliminates the redundancy between 0-1-2 and 2-1-0:
+def canonical_order(match):
+    """
+    Before defining a new interaction, we must check to see if an 
+    interaction between these same 3 atoms has already been created 
+     (perhaps listed in a different, but equivalent order). 
+    If we don't check for this this, we will create many unnecessary redundant 
+    interactions (which can slow down he simulation).
+    To avoid this, I define a "canonical_order" function which sorts the atoms
+    and bonds in a way which is consistent with the symmetry of the interaction
+    being generated...  Later the re-ordered list of atom and bond ids will be
+    tested against the list of atom/bond ids in the matches-found-so-far, 
+    before it is added to the list of interactions found so far.  Note that 
+    the energy of an angle interaction is a function of the angle between.
+    three consecutively bonded atoms (referred to here as: 0,1,2).
+    This angle does not change when swapping the atoms at either end (0 and 2).
+    So it does not make sense to define a separate 3-body angle 
+    interaction between atoms 0,1,2  AS WELL AS an interaction between  2,1,0.
+    So we sort the atoms and bonds so that the first atom has a always has
+    a lower atomID than the third atom.  (Later we will check to see if we 
+    have already defined an interaction between these 3 atoms.  If not then
+    we create a new one.)
+
+    """
+    # match[0][0:2] contains the ID numbers for the 3 atoms in the match
+    atom0 = match[0][0]  
+    atom1 = match[0][1]
+    atom2 = match[0][2]
+    # match[1][0:1] contains the ID numbers for the 2 bonds
+    bond0 = match[1][0]
+    bond1 = match[1][1]
+    if atom0 < atom2:
+        #return ((atom0, atom1, atom2), (bond0, bond1))  same thing as:
+        return match
+    else:
+        return ((atom2, atom1, atom0), (bond1, bond0))
diff --git a/tools/moltemplate/src/nbody_Bonds.py b/tools/moltemplate/src/nbody_Bonds.py
new file mode 100644
index 0000000000..ec1ac22323
--- /dev/null
+++ b/tools/moltemplate/src/nbody_Bonds.py
@@ -0,0 +1,31 @@
+from nbody_graph_search import Ugraph
+
+#    To find 2-body "bond" interactions, we would use this subgraph:
+#
+#                               
+#       *---*           =>  one bond connects atoms 0 and 1
+#       0   1
+#
+
+bond_pattern = Ugraph([(0,1)])
+# (Ugraph atom indices begin at 0, not 1)
+
+
+#    The next function eliminates the redundancy between 0-1 and 1-0:
+def canonical_order(match):
+    """
+    It does not make sense to define a separate bond between atoms 1 and 2,
+    and between atoms 2 and 1.  This function will swap the atoms in the bond
+    if the first atom > second atom.
+
+    """
+    # match[0][0:2] contains the ID numbers for the 2 atoms in the match
+    atom0 = match[0][0]  
+    atom1 = match[0][1]
+    # match[1][0:1] contains the ID numbers for the 1 bond
+    bond0 = match[1][0]
+    if atom0 < atom1:
+        #return ((atom0, atom1), (bond0))  same thing as:
+        return match
+    else:
+        return ((atom1, atom0), (bond0))
diff --git a/tools/moltemplate/src/nbody_Dihedrals.py b/tools/moltemplate/src/nbody_Dihedrals.py
new file mode 100644
index 0000000000..2c81948857
--- /dev/null
+++ b/tools/moltemplate/src/nbody_Dihedrals.py
@@ -0,0 +1,53 @@
+from nbody_graph_search import Ugraph
+
+# This file defines how dihedral interactions are generated by moltemplate.sh
+# by default.  It can be overridden by supplying your own custom file.
+
+#    To find 4-body "dihedral" interactions, we would use this subgraph:
+#
+#                              1st bond connects atoms 0 and 1
+#       *---*---*---*      =>  2nd bond connects atoms 1 and 2
+#       0   1   2   3          3rd bond connects atoms 2 and 3
+#                               
+
+bond_pattern = Ugraph([(0,1), (1,2), (2,3)])
+# (Ugraph atom indices begin at 0, not 1)
+
+
+def canonical_order(match):
+    """
+    Before defining a new interaction, we must check to see if an 
+    interaction between these same 4 atoms has already been created 
+     (perhaps listed in a different, but equivalent order). 
+    If we don't check for this this, we will create many unnecessary redundant 
+    interactions (which can slow down he simulation).
+    To avoid this, I define a "canonical_order" function which sorts the atoms
+    and bonds in a way which is consistent with the symmetry of the interaction
+    being generated...  Later the re-ordered list of atom and bond ids will be
+    tested against the list of atom/bond ids in the matches-found-so-far, 
+    before it is added to the list of interactions found so far.  Note that 
+    the energy of a dihedral interaction is a function of the dihedral-angle.
+    The dihedral-angle is usually defined as the angle between planes formed 
+    by atoms 0,1,2 & 1,2,3. This angle does not change when reversing the
+    order of the atoms.  So it does not make sense to define a separate 
+    dihedral interaction between atoms  0,1,2,3   AS WELL AS between   3,2,1,0.
+    So we sort the atoms so that the first atom has a lower atomID than the
+    last atom.  (Later we will check to see if we have already defined an 
+    interaction between these 4 atoms.  If not then we create a new one.)
+
+    """
+
+    # match[0][0:3] contains the ID numbers of the 4 atoms in the match
+    atom0 = match[0][0]  
+    atom1 = match[0][1]
+    atom2 = match[0][2]
+    atom3 = match[0][3]
+    # match[1][0:2] contains the ID numbers of the the 3 bonds
+    bond0 = match[1][0]  
+    bond1 = match[1][1]
+    bond2 = match[1][2]
+    if atom0 < atom3:
+        #return ((atom0, atom1, atom2, atom3), (bond0, bond1, bond2))  same as:
+        return match
+    else:
+        return ((atom3, atom2, atom1, atom0), (bond2, bond1, bond0))
diff --git a/tools/moltemplate/src/nbody_Impropers.py b/tools/moltemplate/src/nbody_Impropers.py
new file mode 100644
index 0000000000..587ab4a445
--- /dev/null
+++ b/tools/moltemplate/src/nbody_Impropers.py
@@ -0,0 +1,62 @@
+from nbody_graph_search import Ugraph
+
+# This file defines how improper interactions are generated by moltemplate.sh
+# by default.  It can be overridden by supplying your own custom file
+# (for example, see "opls_imp.py")
+
+#    To find 4-body "improper" interactions, 
+#    (by default, most of the time), we would use this subgraph:
+#           3
+#           *                  1st bond connects atoms 0 and 1
+#           |              =>  2nd bond connects atoms 0 and 2
+#         _.*._                3rd bond connects atoms 0 and 3
+#       *'  0  `*              
+#      1         2
+#
+
+bond_pattern = Ugraph([(0,1), (0,2), (0,3)])
+# (Ugraph atom indices begin at 0, not 1)
+
+
+def canonical_order(match):
+    """
+    Before defining a new interaction, we must check to see if an 
+    interaction between these same 4 atoms has already been created 
+     (perhaps listed in a different, but equivalent order). 
+    If we don't check for this this, we will create many unnecessary redundant 
+    interactions (which can slow down he simulation).
+    To avoid this, I define a "canonical_order" function which sorts the atoms
+    and bonds in a way which is consistent with the symmetry of the interaction
+    being generated...  Later the re-ordered list of atom and bond ids will be
+    tested against the list of atom/bond ids in the matches-found-so-far,
+    before it is added to the list of interactions found so far.  Note that 
+    the energy of an improper interactions is a function of the improper angle.
+    The improper-angle is usually defined as the angle between planes formed 
+    by atoms 0,1,2 & 1,2,3.  (Alternately, it is sometimes defined as the 
+    angle between the 0,1,2 plane and atom 3.)
+    This angle does not change when swapping the MIDDLE pair of atoms (1 and 2)
+    (except for a change of sign, which does not matter since the energy functions 
+     used are typically sign invariant.  Furthermore, neither of MIDDLE pair of atoms
+     are the central atom, and there are 3!=6 ways of ordering the remaining 3 atoms.)
+    Consequently it does not make sense to define a separate 4-body improper
+    interaction between atoms 0,1,2,3   AS WELL AS between  0,2,1,3.
+    So we sort the atoms and bonds so that the second atom has a always has
+    a lower atomID than the third atom.  (Later we will check to see if we 
+    have already defined an interaction between these 4 atoms.  If not then
+    we create a new one.)
+
+    """
+    atom0 = match[0][0]
+    atom1 = match[0][1]
+    atom2 = match[0][2]
+    atom3 = match[0][3]
+    # match[1][0:2] contains the ID numbers for the 3 bonds
+    bond0 = match[1][0]
+    bond1 = match[1][1]
+    bond2 = match[1][2]
+    if atom1 <= atom2:
+        #return ((atom0,atom1,atom2,atom3), (bond0,bond1,bond2))
+        # But this is the same thing as:
+        return match
+    else:
+        return ((atom0,atom2,atom1,atom3), (bond1,bond0,bond2))
diff --git a/tools/moltemplate/src/nbody_alternate_symmetry/class2_dih.py b/tools/moltemplate/src/nbody_alternate_symmetry/class2_dih.py
new file mode 100644
index 0000000000..4d7185e5f5
--- /dev/null
+++ b/tools/moltemplate/src/nbody_alternate_symmetry/class2_dih.py
@@ -0,0 +1,40 @@
+from nbody_graph_search import Ugraph
+
+# This file defines how improper interactions are generated in class2 files.
+# To use it, add "(class2_dih.py)" to the name of the "Data Dihedrals By Type"
+# section, and make sure this file is located in the "common" directory.
+# For example:
+# write_once("Data Dihedrals By Type (class2_dih.py)") {
+#   ...
+# }
+
+#    To find 4-body "dihedral" interactions, we would use this subgraph:
+#
+#                              1st bond connects atoms 0 and 1
+#       *---*---*---*      =>  2nd bond connects atoms 1 and 2
+#       0   1   2   3          3rd bond connects atoms 2 and 3
+#                               
+
+bond_pattern = Ugraph([(0,1), (1,2), (2,3)])
+# (Ugraph atom indices begin at 0, not 1)
+
+
+def canonical_order(match):
+    """
+    When searching for atoms with matching bond patterns GraphMatcher
+    often returns redundant results. We must define a "canonical_order"
+    function which sorts the atoms and bonds in a way which is consistent 
+    with the type of N-body interaction being considered.
+    However, some dihedral_styles (such as dihedral_style class2)
+    have no symmetry (at least not for arbitrary choices of parameters).
+    These force-field styles, the different permulations of atom-order
+    are not equivalent.  So we do not want to rearrange the order of
+    the atoms (and bonds) in the match, because the formula for the 
+    interaction between atoms 1,2,3,4 is not the same as the formula 
+    for the interaction between atoms 4,3,2,1.
+    In this case, this function returns
+    the original "match" argument unmodified.
+
+    """
+
+    return match
diff --git a/tools/moltemplate/src/nbody_alternate_symmetry/class2_imp.py b/tools/moltemplate/src/nbody_alternate_symmetry/class2_imp.py
new file mode 100644
index 0000000000..fec6dcb15e
--- /dev/null
+++ b/tools/moltemplate/src/nbody_alternate_symmetry/class2_imp.py
@@ -0,0 +1,41 @@
+from nbody_graph_search import Ugraph
+
+# This file defines how improper interactions are generated in class2 files.
+# To use it, add "(class2_imp.py)" to the name of the "Data Impropers By Type"
+# section, and make sure this file is located in the "common" directory.
+# For example:
+# write_once("Data Impropers By Type (class2_imp.py)") {
+#   ...
+# }
+
+#    To find 4-body "improper" interactions, 
+#    (by default, most of the time), we would use this subgraph:
+#           3
+#           *                  1st bond connects atoms 0 and 1
+#           |              =>  2nd bond connects atoms 0 and 2
+#         _.*._                3rd bond connects atoms 0 and 3
+#       *'  0  `*              
+#      1         2
+#
+
+bond_pattern = Ugraph([(0,1), (0,2), (0,3)])
+# (Ugraph atom indices begin at 0, not 1)
+
+
+def canonical_order(match):
+    """
+    When searching for atoms with matching bond patterns GraphMatcher
+    often returns redundant results. We must define a "canonical_order"
+    function which sorts the atoms and bonds in a way which is consistent 
+    with the type of N-body interaction being considered.
+    However, some improper_styles (such as improper_style class2)
+    have no symmetry (at least not for arbitrary choices of parameters).
+    These force-field styles, the different permulations of atom-order
+    are not equivalent.  So we do not want to rearrange the order of
+    the atoms (and bonds) in the match, because the resulting interaction
+    is not equivalent.  In this case, this function returns
+    the original "match" argument unmodified.
+
+    """
+
+    return match
diff --git a/tools/moltemplate/src/nbody_alternate_symmetry/gaff_imp.py b/tools/moltemplate/src/nbody_alternate_symmetry/gaff_imp.py
new file mode 100644
index 0000000000..5e9fe26893
--- /dev/null
+++ b/tools/moltemplate/src/nbody_alternate_symmetry/gaff_imp.py
@@ -0,0 +1,74 @@
+from nbody_graph_search import Ugraph
+
+# This file defines how improper interactions are generated in AMBER (GAFF).
+# To use it, add "(gaff_imp.py)" to the name of the "Data Impropers By Type"
+# section, and make sure this file is located in the "common" directory.
+# For example:
+# write_once("Data Impropers By Type (gaff_imp.py)") {
+#   ...
+# }
+
+
+#    To find 4-body "improper" interactions, 
+#    (by default, most of the time), we would use this subgraph:
+#           0
+#           *                  1st bond connects atoms 2 and 0
+#           |              =>  2nd bond connects atoms 2 and 1
+#         _.*._                3rd bond connects atoms 2 and 3
+#       *'  2  `*              
+#      1         3
+#
+# In AMBER/GAFF, the central atom is the third atom ("2").
+# http://archive.ambermd.org/201307/0519.html
+# This differs from other force-fields.
+# We take this detail into account in the line below:
+
+bond_pattern = Ugraph([(2,0), (2,1), (2,3)])
+
+# As with other force-fields, the improper-angle is the angle between the planes
+# defined by the first three atoms (0,1,2) and last three atoms (1,2,3).
+# (This is implemented in LAMMPS using an improper_style which requires
+#  that the atoms in the interaction will be listed in this order: 0,1,2,3.)
+
+def canonical_order(match):
+    """
+    Before defining a new interaction, we must check to see if an 
+    interaction between these same 4 atoms has already been created
+     (perhaps listed in a different, but equivalent order).
+    If we don't check for this this, we will create many unnecessary redundant 
+    interactions (which can slow down he simulation).
+    To avoid this, I define a "canonical_order" function which sorts the atoms
+    and bonds in a way which is consistent with the symmetry of the interaction
+    being generated...  Later the re-ordered list of atom and bond ids will be
+    tested against the list of atom/bond ids in the matches-found-so-far,
+    before it is added to the list of interactions found so far.  Note that 
+    the energy of an improper interactions is a function of the improper angle.
+    The improper-angle is usually defined as the angle between planes formed 
+    by atoms 0,1,2 & 1,2,3.  (Alternately, it is sometimes defined as the 
+    angle between the 0,1,2 plane and atom 3.)  
+    This angle does not change when swapping the OUTER pair of atoms (0 and 3)
+    (except for a change of sign, which does not matter since the energy functions 
+     used are typically sign invariant.  Furthermore, neither of OUTER pair of atoms
+     are the central atom. There are 3!=6 ways of ordering the remaining 3 atoms.)
+    Consequently it does not make sense to define a separate 4-body improper-
+    interaction between atoms 0,1,2,3   AS WELL AS between  3,1,2,0.
+    So we sort the atoms and bonds so that the first atom has a always has
+    a lower atomID than the last atom.  (Later we will check to see if we 
+    have already defined an interaction between these 4 atoms.  If not then
+    we create a new one.)
+
+    """
+    atom0 = match[0][0]
+    atom1 = match[0][1]
+    atom2 = match[0][2]
+    atom3 = match[0][3]
+    # match[1][0:2] contains the ID numbers for the 3 bonds
+    bond0 = match[1][0]
+    bond1 = match[1][1]
+    bond2 = match[1][2]
+    if atom0 <= atom3:
+        #return ((atom0,atom1,atom2,atom3), (bond0, bond1, bond2))
+        # But this is the same thing as:
+        return match
+    else:
+        return ((atom3,atom1,atom2,atom0), (bond2,bond1,bond0))
diff --git a/tools/moltemplate/src/nbody_alternate_symmetry/nbody_Dihedrals_nosym.py b/tools/moltemplate/src/nbody_alternate_symmetry/nbody_Dihedrals_nosym.py
new file mode 100644
index 0000000000..d3f9513d38
--- /dev/null
+++ b/tools/moltemplate/src/nbody_alternate_symmetry/nbody_Dihedrals_nosym.py
@@ -0,0 +1,32 @@
+from nbody_graph_search import Ugraph
+
+#    To find 4-body "dihedral" interactions, we would use this subgraph:
+#
+#                              1st bond connects atoms 0 and 1
+#       *---*---*---*      =>  2nd bond connects atoms 1 and 2
+#       0   1   2   3          3rd bond connects atoms 2 and 3
+#                               
+
+bond_pattern = Ugraph([(0,1), (1,2), (2,3)])
+# (Ugraph atom indices begin at 0, not 1)
+
+
+def canonical_order(match):
+    """
+    When searching for atoms with matching bond patterns GraphMatcher
+    often returns redundant results. We must define a "canonical_order"
+    function which sorts the atoms and bonds in a way which is consistent 
+    with the type of N-body interaction being considered.
+    However, some dihedral_styles (such as dihedral_style class2)
+    have no symmetry (at least not for arbitrary choices of parameters).
+    These force-field styles, the different permulations of atom-order
+    are not equivalent.  So we do not want to rearrange the order of
+    the atoms (and bonds) in the match, because the formula for the 
+    interaction between atoms 1,2,3,4 is not the same as the formula 
+    for the interaction between atoms 4,3,2,1.
+    In this case, this function returns
+    the original "match" argument unmodified.
+
+    """
+
+    return match
diff --git a/tools/moltemplate/src/nbody_alternate_symmetry/nbody_Impropers_Icenter_swapJK.py b/tools/moltemplate/src/nbody_alternate_symmetry/nbody_Impropers_Icenter_swapJK.py
new file mode 100644
index 0000000000..938de21b4e
--- /dev/null
+++ b/tools/moltemplate/src/nbody_alternate_symmetry/nbody_Impropers_Icenter_swapJK.py
@@ -0,0 +1,49 @@
+from nbody_graph_search import Ugraph
+
+#    To find 4-body "improper" interactions, 
+#    (by default, most of the time), we would use this subgraph:
+#           3
+#           *                  1st bond connects atoms 0 and 1
+#           |              =>  2nd bond connects atoms 0 and 2
+#         _.*._                3rd bond connects atoms 0 and 3
+#       *'  0  `*              
+#      1         2
+#
+
+bond_pattern = Ugraph([(0,1), (0,2), (0,3)])
+# (Ugraph atom indices begin at 0, not 1)
+
+
+def canonical_order(match):
+    """
+    When searching for atoms with matching bond patterns GraphMatcher
+    often returns redundant results. We must define a "canonical_order"
+    function which sorts the atoms and bonds in a way which is consistent 
+    with the type of N-body interaction being considered.
+    The atoms (and bonds) in a candidate match are rearranged by the 
+    canonical_order().  Then the re-ordered list of atom and bond ids is 
+    tested against the list of atom/bond ids in the matches-found-so-far,
+    before it is added to the list of interactions found so far.
+    (For example, it does not make sense to define a separate 4-body improper-
+    angle interaction between atoms 1, 2, 3, 4  AND 1, 3, 2, 4.
+    The improper-angle is usually defined as the angle between planes formed 
+    by atoms 1,2,3 & 2,3,4.  Alternately, it may instead be defined as the 
+    angle between the 1,2,3 plane and atom 4.  Either way, this angle does 
+    not change when swapping the middle pair of atoms so we arbitrarily
+    sort them so that the second atom has a lower atomID than the third atom.)
+
+    """
+    atom0 = match[0][0]
+    atom1 = match[0][1]
+    atom2 = match[0][2]
+    atom3 = match[0][3]
+    # match[1][0:2] contains the ID numbers for the 3 bonds
+    bond0 = match[1][0]
+    bond1 = match[1][1]
+    bond2 = match[1][2]
+    if atom1 <= atom2:
+        #return ((atom0,atom1,atom2,atom3), (bond0, bond1, bond2))
+        # But this is the same thing as:
+        return match
+    else:
+        return ((atom0,atom2,atom1,atom3), (bond1, bond0, bond2))
diff --git a/tools/moltemplate/src/nbody_alternate_symmetry/nbody_Impropers_Icenter_swapJKL.py b/tools/moltemplate/src/nbody_alternate_symmetry/nbody_Impropers_Icenter_swapJKL.py
new file mode 100644
index 0000000000..2432769dc8
--- /dev/null
+++ b/tools/moltemplate/src/nbody_alternate_symmetry/nbody_Impropers_Icenter_swapJKL.py
@@ -0,0 +1,43 @@
+from nbody_graph_search import Ugraph
+
+#    To find 4-body "improper" interactions, we would use this subgraph:
+#           3
+#           *                  1st bond connects atoms 0 and 1
+#           |              =>  2nd bond connects atoms 0 and 2
+#         _.*._                3rd bond connects atoms 0 and 3
+#       *'  0  `*              
+#      1         2
+#
+
+bond_pattern = Ugraph([(0,1), (0,2), (0,3)])
+# (Note: Ugraph atom-index counters begin at 0, not 1)
+
+
+def canonical_order(match):
+    """
+    When searching for atoms with matching bond patterns GraphMatcher
+    often returns redundant results. We must define a "canonical_order"
+    function which sorts the atoms and bonds in a way which is consistent 
+    with the type of N-body interaction being considered.
+    The atoms (and bonds) in a candidate match are rearranged by the 
+    canonical_order().  Then the re-ordered list of atom and bond ids is 
+    tested against the list of atom/bond ids in the matches-found-so-far,
+    before it is added to the list of interactions found so far.
+    (For example, it does not make sense to define a separate 4-body improper-
+      angle interaction between atoms 1,2,3,4  AND 1,4,2,3,
+         or 1,3,4,2,  or  1,4,3,2 or  1,2,4,3, or 1,3,2,4, for that matter.)
+    In some cases, the second atom is the central atom (the "hub"), and the
+    potential is invariant with respect to permutations of the other 3 atoms.
+    So we arbitrarily sort these other 3 atoms in increasing order
+    (as well as the bonds which connect the central atom to them).
+
+    """
+    atom0 = match[0][0]
+    atom1 = match[0][1]
+    atom2 = match[0][2]
+    atom3 = match[0][3]
+    bonds = match[1]
+    ab=[(atom1,0), (atom2,1), (atom3,2)]
+    ab.sort()
+    return ((atom0, ab[0][0], ab[1][0], ab[2][0]), 
+            (bonds[ab[0][1]], bonds[ab[1][1]], bonds[ab[2][1]]))
diff --git a/tools/moltemplate/src/nbody_alternate_symmetry/nbody_Impropers_Jcenter.py b/tools/moltemplate/src/nbody_alternate_symmetry/nbody_Impropers_Jcenter.py
new file mode 100644
index 0000000000..17c5966ee7
--- /dev/null
+++ b/tools/moltemplate/src/nbody_alternate_symmetry/nbody_Impropers_Jcenter.py
@@ -0,0 +1,64 @@
+from nbody_graph_search import Ugraph
+
+#    To find 4-body "improper" interactions, 
+#    (by default, most of the time), we would use this subgraph:
+#           0
+#           *                  1st bond connects atoms 1 and 0
+#           |              =>  2nd bond connects atoms 1 and 2
+#         _.*._                3rd bond connects atoms 1 and 3
+#       *'  1  `*              
+#      2         3
+#
+# In OPLS, the central atom is the second atom ("1").
+# This differs from other force-fields.
+# We take this detail into account in the line below:
+
+bond_pattern = Ugraph([(1,0), (1,2), (1,3)])
+
+# As with other force-fields, the improper-angle is the angle between the planes
+# defined by the first three atoms (0,1,2) and last three atoms (1,2,3).
+# (This is implemented in LAMMPS using an improper_style which requires
+#  that the atoms in the interaction will be listed in this order: 0,1,2,3.)
+
+def canonical_order(match):
+    """
+    Before defining a new interaction, we must check to see if an 
+    interaction between these same 4 atoms has already been created
+     (perhaps listed in a different, but equivalent order).
+    If we don't check for this this, we will create many unnecessary redundant 
+    interactions (which can slow down he simulation).
+    To avoid this, I define a "canonical_order" function which sorts the atoms
+    and bonds in a way which is consistent with the symmetry of the interaction
+    being generated...  Later the re-ordered list of atom and bond ids will be
+    tested against the list of atom/bond ids in the matches-found-so-far,
+    before it is added to the list of interactions found so far.  Note that 
+    the energy of an improper interactions is a function of the improper angle.
+    The improper-angle is usually defined as the angle between planes formed 
+    by atoms 0,1,2 & 1,2,3.  (Alternately, it is sometimes defined as the 
+    angle between the 0,1,2 plane and atom 3.)  
+    This angle does not change when swapping the OUTER pair of atoms (0 and 3)
+    (except for a change of sign, which does not matter since the energy functions 
+     used are typically sign invariant.  Furthermore, neither of OUTER pair of atoms
+     are the central atom. There are 3!=6 ways of ordering the remaining 3 atoms.)
+    Consequently it does not make sense to define a separate 4-body improper-
+    interaction between atoms 0,1,2,3   AS WELL AS between  3,1,2,0.
+    So we sort the atoms and bonds so that the first atom has a always has
+    a lower atomID than the last atom.  (Later we will check to see if we 
+    have already defined an interaction between these 4 atoms.  If not then
+    we create a new one.)
+
+    """
+    atom0 = match[0][0]
+    atom1 = match[0][1]
+    atom2 = match[0][2]
+    atom3 = match[0][3]
+    # match[1][0:2] contains the ID numbers for the 3 bonds
+    bond0 = match[1][0]
+    bond1 = match[1][1]
+    bond2 = match[1][2]
+    if atom0 <= atom3:
+        #return ((atom0,atom1,atom2,atom3), (bond0, bond1, bond2))
+        # But this is the same thing as:
+        return match
+    else:
+        return ((atom3,atom1,atom2,atom0), (bond2,bond1,bond0))
diff --git a/tools/moltemplate/src/nbody_alternate_symmetry/nbody_Impropers_Jcenter_nosym.py b/tools/moltemplate/src/nbody_alternate_symmetry/nbody_Impropers_Jcenter_nosym.py
new file mode 100644
index 0000000000..8ef6e8f341
--- /dev/null
+++ b/tools/moltemplate/src/nbody_alternate_symmetry/nbody_Impropers_Jcenter_nosym.py
@@ -0,0 +1,33 @@
+from nbody_graph_search import Ugraph
+
+#    To find 4-body "improper" interactions, 
+#    (by default, most of the time), we would use this subgraph:
+#           3
+#           *                  1st bond connects atoms 0 and 1
+#           |              =>  2nd bond connects atoms 0 and 2
+#         _.*._                3rd bond connects atoms 0 and 3
+#       *'  0  `*              
+#      1         2
+#
+
+bond_pattern = Ugraph([(0,1), (0,2), (0,3)])
+# (Ugraph atom indices begin at 0, not 1)
+
+
+def canonical_order(match):
+    """
+    When searching for atoms with matching bond patterns GraphMatcher
+    often returns redundant results. We must define a "canonical_order"
+    function which sorts the atoms and bonds in a way which is consistent 
+    with the type of N-body interaction being considered.
+    However, some improper_styles (such as improper_style class2)
+    have no symmetry (at least not for arbitrary choices of parameters).
+    These force-field styles, the different permulations of atom-order
+    are not equivalent.  So we do not want to rearrange the order of
+    the atoms (and bonds) in the match, because the resulting interaction
+    is not equivalent.  In this case, this function returns
+    the original "match" argument unmodified.
+
+    """
+
+    return match
diff --git a/tools/moltemplate/src/nbody_alternate_symmetry/opls_imp.py b/tools/moltemplate/src/nbody_alternate_symmetry/opls_imp.py
new file mode 100644
index 0000000000..3ee661760f
--- /dev/null
+++ b/tools/moltemplate/src/nbody_alternate_symmetry/opls_imp.py
@@ -0,0 +1,72 @@
+from nbody_graph_search import Ugraph
+
+# This file defines how improper interactions are generated in OPLS.
+# To use it, add "(opls_imp.py)" to the name of the "Data Impropers By Type"
+# section, and make sure this file is located in the "common" directory.
+# For example:
+# write_once("Data Impropers By Type (opls_imp.py)") {
+#   ...
+# }
+
+
+#    To find 4-body "improper" interactions, 
+#    (by default, most of the time), we would use this subgraph:
+#           0
+#           *                  1st bond connects atoms 2 and 0
+#           |              =>  2nd bond connects atoms 2 and 1
+#         _.*._                3rd bond connects atoms 2 and 3
+#       *'  2  `*              
+#      1         3
+#
+# In OPLS (as implemented in TINKER .PRM files), the central atom 
+# is the third atom ("2").
+
+bond_pattern = Ugraph([(2,0), (2,1), (2,3)])
+
+# As with other force-fields, the improper-angle is the angle between the planes
+# defined by the first three atoms (0,1,2) and last three atoms (1,2,3).
+# (This is implemented in LAMMPS using an improper_style which requires
+#  that the atoms in the interaction will be listed in this order: 0,1,2,3.)
+
+def canonical_order(match):
+    """
+    Before defining a new interaction, we must check to see if an 
+    interaction between these same 4 atoms has already been created
+     (perhaps listed in a different, but equivalent order).
+    If we don't check for this this, we will create many unnecessary redundant 
+    interactions (which can slow down he simulation).
+    To avoid this, I define a "canonical_order" function which sorts the atoms
+    and bonds in a way which is consistent with the symmetry of the interaction
+    being generated...  Later the re-ordered list of atom and bond ids will be
+    tested against the list of atom/bond ids in the matches-found-so-far,
+    before it is added to the list of interactions found so far.  Note that 
+    the energy of an improper interactions is a function of the improper angle.
+    The improper-angle is usually defined as the angle between planes formed 
+    by atoms 0,1,2 & 1,2,3.  (Alternately, it is sometimes defined as the 
+    angle between the 0,1,2 plane and atom 3.)  
+    This angle does not change when swapping the OUTER pair of atoms (0 and 3)
+    (except for a change of sign, which does not matter since the energy functions 
+     used are typically sign invariant.  Furthermore, neither of OUTER pair of atoms
+     are the central atom. There are 3!=6 ways of ordering the remaining 3 atoms.)
+    Consequently it does not make sense to define a separate 4-body improper-
+    interaction between atoms 0,1,2,3   AS WELL AS between  3,1,2,0.
+    So we sort the atoms and bonds so that the first atom has a always has
+    a lower atomID than the last atom.  (Later we will check to see if we 
+    have already defined an interaction between these 4 atoms.  If not then
+    we create a new one.)
+
+    """
+    atom0 = match[0][0]
+    atom1 = match[0][1]
+    atom2 = match[0][2]
+    atom3 = match[0][3]
+    # match[1][0:2] contains the ID numbers for the 3 bonds
+    bond0 = match[1][0]
+    bond1 = match[1][1]
+    bond2 = match[1][2]
+    if atom0 <= atom3:
+        #return ((atom0,atom1,atom2,atom3), (bond0, bond1, bond2))
+        # But this is the same thing as:
+        return match
+    else:
+        return ((atom3,atom1,atom2,atom0), (bond2,bond1,bond0))
diff --git a/tools/moltemplate/src/nbody_by_type.py b/tools/moltemplate/src/nbody_by_type.py
new file mode 100755
index 0000000000..ee9884302b
--- /dev/null
+++ b/tools/moltemplate/src/nbody_by_type.py
@@ -0,0 +1,665 @@
+#!/usr/bin/env python
+
+# Author: Andrew Jewett (jewett.aij at g mail)
+#         http://www.chem.ucsb.edu/~sheagroup
+# License: 3-clause BSD License  (See LICENSE.TXT)
+# Copyright (c) 2011, Regents of the University of California
+# All rights reserved.
+
+man_page_text = """
+
+    nbody_by_type.py reads a LAMMPS data file (or an excerpt of a LAMMPS)
+    data file containing bonded many-body interactions by atom type
+    (and bond type), and generates a list of additional interactions
+    in LAMMPS format consistent with those type (to the standard out).
+
+    Typical Usage:
+
+    nbody_by_type.py X < old.data > new.data
+
+    --or--
+
+    nbody_by_type.py X \\
+                     -atoms atoms.data \\
+                     -bonds bonds.data \\
+                     -nbody X.data \\
+                     -nbodybytype X_by_type.data \\
+                     > new_X.data
+
+    In both cases "X" denotes the interaction type, which 
+    is either "Angles", "Dihedrals", or "Impropers".
+    (Support for other interaction types can be added by the user. See below.)
+
+    -------- Example 1 -------
+
+    nbody_by_type.py X < old.data > new.data
+
+    In this example, nbody_by_type.py reads a LAMMPS data file 
+    "orig.data", and extracts the relevant section ("Angles", 
+    "Dihedrals", or "Impropers").  It also looks a section named "X By Type",
+       (eg. "Angles By type", "Impropers By type", "Impropers By type")
+    which contains a list of criteria for automatically defining additional 
+    interactions of that type.  For example, this file might contain:
+
+    Angle By Type
+
+    7 1 2 1 * *
+    8 2 2 * * *
+    9 3 4 3 * *
+
+    The first column is an interaction type ID.
+    The next 3 columns are atom type identifiers.
+    The final 2 columns are bond type identifiers.
+    The * is a wildcard symbol indicating there is no preference for bond types
+    in this example.  (Optionally, regular expressions can also be used to
+    define a type match, by enclosing the atom or bond type in / slashes.)
+
+        The first line tells us to that there should be a 3-body "Angle" 
+    interaction of type "7" whenever an atom of type 1 is bonded to an atom
+    of type "2", which is bonded to another atom of type "1" again.
+    The second line tells us that an angle is defined whenever three atoms 
+    are bonded together and the first two are of type "2".
+    (Redundant angle interactions are filtered.)
+
+        New interactions are created for every group of bonded 
+    atoms which match these criteria if they are bonded together 
+    in the relevant way for that interaction type (as determined by
+    nbody_X.py), and printed to the standard output.  For example, 
+    suppose you are automatically generating 3-body "Angle" interactions using:
+
+    nbody_by_type Angles < old.data > new.data
+
+    The file "new.data" will be identical to "old.data", however the
+    "Angles By Type" section will be deleted, and the following lines of
+    text will be added to the "Angles" section:
+
+    394 7 5983 5894 5895
+    395 7 5984 5895 5896
+    396 7 5985 5896 5897
+     :  :   :    :    :
+    847 9 14827 14848 14849
+
+    The numbers in the first column are counters which assign a ID to 
+    every interaction of that type, and start where the original "Angles"
+    data left off (New angle ID numbers do not overlap with old ID numbers).
+    The text in the second column ("7", "9", ...) matches the text from the 
+    first column of the "Angle By Type" section of the input file.
+
+    -------- Example 2 -------
+
+    nbody_by_type.py X \\
+                     -atoms atoms.data \\
+                     -bonds bonds.data \\
+                     -nbody X.data \\
+                     -nbodybytype X_by_type.data \\
+                     -prefix "SOMESTRING" -suffix "ANOTHERSTRING" \\
+                     > new_X.data
+
+    In particular, for Angle interactions:
+
+    nbody_by_type.py Angles \\
+                     -atoms atoms.data \\
+                     -bonds bonds.data \\
+                     -nbody angles.data \\
+                     -nbodybytype angles_by_type.data \\
+                     > new_Angles.data
+
+    When run this way, nbody_by_type.py behaves exactly the same way
+    as in Example 1, however only the lines of text corresponding to
+    the new generated interactions are printed, (not the entire data file).
+    Also note, that when run this way, nbody_by_type.py does not read the
+    LAMMPS data from the standard input.  Instead, it reads each section of
+    the data file from a different file indicated by the arguments following
+    the "-atoms", "-bonds", "-nbody", and "-nbodybytype" flags.
+
+    "Angles" is a 3-body interaction style.  So when run this way, 
+    nbody_by_type.py will create a 5 (=3+2) column file (new_Angles.data).
+
+Note: the atom, bond and other IDs/types in need not be integers.
+
+Note: This program must be distributed with several python modules, including:
+        nbody_Angles.py, nbody_Dihedrals.py, and nbody_Impropers.py.  These
+      contain bond definitions for angular, dihedral, and improper interactions.
+      (In case any new interaction types are ever added to LAMMPS, with only
+      a few lines of python it is easy to edit to define new bonded 
+      interaction types by supplying new "nbody_X.py" python module.
+      Refer to the modules listed above for examples.)
+
+Note: Optional "-prefix" and "-suffix" arguments can be included to decorate
+      the interaction IDs (first column).  For example, -prefix "auto_" and
+      -suffix "_angle", causes "new_Angles.data" to contain the following text:
+
+    auto_394_angle 7 5983 5894 5895
+    auto_395_angle 7 5984 5895 5896
+    auto_396_angle 7 5985 5896 5897
+          :        :   :    :    :
+    auto_847_angle 9 14827 14848 14849
+
+"""
+
+
+import sys
+from extract_lammps_data import *
+from nbody_by_type_lib import GenInteractions_str
+from ttree_lex import *
+from lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid
+import os, inspect # <- Needed to import modules in subdirectories (see below)
+
+if sys.version < '2.6':
+    raise InputError('Error: Using python '+sys.version+'\n'
+                     '       Alas, you must upgrade to a newer version of python (2.6 or later).')
+elif sys.version < '2.7':
+    sys.stderr.write('--------------------------------------------------------\n'
+                     '----------------- WARNING: OLD PYTHON VERSION ----------\n'
+                     '  This program is untested on your python version ('+sys.version+').\n'
+                     '  PLEASE LET ME KNOW IF THIS PROGRAM CRASHES (and upgrade python).\n'
+                     '    -Andrew   2013-10-25\n'
+                     '--------------------------------------------------------\n'
+                     '--------------------------------------------------------\n')
+    from ordereddict import OrderedDict
+else:
+    from collections import OrderedDict
+
+
+
+def GenInteractions_lines(lines_atoms,
+                          lines_bonds,
+                          lines_nbody,
+                          lines_nbodybytype,
+                          atom_style,
+                          g_bond_pattern,
+                          canonical_order, #function to sort atoms and bonds
+                          prefix='',
+                          suffix='',
+                          report_progress = False):
+
+    column_names = AtomStyle2ColNames(atom_style)
+    i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names)
+
+    atomids_str = []
+    atomtypes_str = []
+
+    for iv in range(0, len(lines_atoms)):
+        line = lines_atoms[iv].strip()
+        if '#' in line:
+            icomment = line.find('#')
+            line = (line[:icomment]).strip()
+        if len(line) > 0:
+            tokens = SplitQuotedString(line)
+            if ((len(tokens) <= i_atomid) or (len(tokens) <= i_atomtype)):
+                raise(InputError('Error not enough columns on line '+str(iv+1)+' of \"Atoms\" section.'))
+            tokens = SplitQuotedString(line)
+            atomids_str.append(EscCharStrToChar(tokens[i_atomid]))
+            atomtypes_str.append(EscCharStrToChar(tokens[i_atomtype]))
+
+    bondids_str = []
+    bondtypes_str = []
+    bond_pairs = []
+    for ie in range(0, len(lines_bonds)):
+        line = lines_bonds[ie].strip()
+        if '#' in line:
+            icomment = line.find('#')
+            line = (line[:icomment]).strip()
+        if len(line) > 0:
+            tokens = SplitQuotedString(line)
+            if len(tokens) < 4:
+                raise(InputError('Error not enough columns on line '+str(ie+1)+' of \"Bonds\" section.'))
+            bondids_str.append(EscCharStrToChar(tokens[0]))
+            bondtypes_str.append(EscCharStrToChar(tokens[1]))
+            bond_pairs.append( (EscCharStrToChar(tokens[2]),
+                                EscCharStrToChar(tokens[3])) )
+
+    typepattern_to_coefftypes = []
+
+    for i in range(0, len(lines_nbodybytype)):
+        line = lines_nbodybytype[i].strip()
+        if '#' in line:
+            icomment = line.find('#')
+            line = (line[:icomment]).strip()
+        if len(line) > 0:
+            tokens = SplitQuotedString(line)
+
+            if ((len(tokens) != 1 + g_bond_pattern.GetNumVerts()) and
+                (len(tokens) != 1 + g_bond_pattern.GetNumVerts() 
+                                  + g_bond_pattern.GetNumEdges())):
+                raise(InputError('Error: Wrong number of columns in \"By Type\" section of data file.\n'
+                                 'Offending line:\n'+
+                                 '\"'+line+'\"\n'
+                                 'Expected either '+
+                                 str(1 + g_bond_pattern.GetNumVerts()) + ' or ' +
+                                 str(1 + g_bond_pattern.GetNumVerts() + 
+                                     g_bond_pattern.GetNumEdges())
+                                 + ' colunms.'))
+
+            coefftype = EscCharStrToChar(tokens[0])
+            typepattern = []
+
+            for typestr in tokens[1:]:
+                if ((len(typestr) >= 2) and 
+                    (typestr[0] == '/') and (typestr[-1] == '/')):
+                    regex_str = typestr[1:-1]
+                    typepattern.append( re.compile(regex_str) )
+                else:
+                    typepattern.append(EscCharStrToChar(typestr))
+
+            # If the user neglected to specify the bond types, assume '*'
+            if len(tokens) == 1 + g_bond_pattern.GetNumVerts():
+                typepattern += ['*'] * g_bond_pattern.GetNumEdges()
+
+            typepattern_to_coefftypes.append([typepattern, coefftype])
+
+    coefftype_to_atomids_str = GenInteractions_str(bond_pairs,
+                                                   g_bond_pattern,
+                                                   typepattern_to_coefftypes,
+                                                   canonical_order,
+                                                   atomids_str,
+                                                   atomtypes_str,
+                                                   bondids_str,
+                                                   bondtypes_str,
+                                                   report_progress)
+    lines_nbody_new = []
+    for coefftype, atomids_list in coefftype_to_atomids_str.items():
+        for atomids_found in atomids_list:
+            n = len(lines_nbody) + len(lines_nbody_new) + 1
+            line = prefix+str(n)+suffix+' '+ \
+                coefftype+' '+(' '.join(atomids_found))+'\n'
+            lines_nbody_new.append(line)
+
+    return lines_nbody_new
+
+
+
+def GenInteractions_files(lines_data,
+                          src_bond_pattern,
+                          fname_atoms,
+                          fname_bonds,
+                          fname_nbody,
+                          fname_nbodybytype,
+                          section_name,
+                          section_name_bytype,
+                          atom_style,
+                          prefix='',
+                          suffix='',
+                          report_progress = False):
+
+    if fname_atoms == None:
+        lines_atoms = [line for line in ExtractDataSection(lines_data, 'Atoms')]
+    else:
+        try:
+            f = open(fname_atoms, 'r')
+        except:
+            sys.stderr.write('Error: Unable to open file \"'+fname_atoms+'\" for reading.\n')
+            sys.exit(-1)
+        lines_atoms = [line for line in f.readlines() 
+                       if ((len(line.strip())>0) and (line.strip()[0] != '#'))]
+        f.close()
+
+
+    if fname_bonds == None:
+        lines_bonds = [line for line in ExtractDataSection(lines_data, 'Bonds')]
+    else:
+        try:
+            f = open(fname_bonds, 'r')
+        except IOError: 
+            sys.stderr.write('Error: Unable to open file \"'+fname_bonds+'\" for reading.\n')
+            sys.exit(-1)
+        lines_bonds = [line for line in f.readlines() 
+                       if ((len(line.strip())>0) and (line.strip()[0] != '#'))]
+        f.close()
+
+
+    if fname_nbody == None:
+        lines_nbody = [line for line in ExtractDataSection(lines_data, section_name)]
+    else:
+        try:
+            f = open(fname_nbody, 'r')
+            lines_nbody = [line for line in f.readlines() 
+                           if ((len(line.strip())>0) and (line.strip()[0] != '#'))]
+            f.close()
+        except IOError: 
+            #sys.stderr.write('    (omitting optional file \"'+fname_nbody+'\")\n')
+            lines_nbody = []
+
+
+    if fname_nbodybytype == None:
+        lines_nbodybytype=[line for 
+                           line in ExtractDataSection(lines_data,
+                                                      section_name_bytype)]
+
+    else:
+        try:
+            f = open(fname_nbodybytype, 'r')
+        except:
+            sys.stderr.write('Error: Unable to open file \"'+fname_nbodybytype+'\" for reading.\n')
+            sys.exit(-1)
+        lines_nbodybytype = [line for line in f.readlines() 
+                             if((len(line.strip())>0)and(line.strip()[0]!='#'))]
+        f.close()
+
+
+    try:
+        g = __import__(src_bond_pattern) #defines g.bond_pattern, g.canonical_order
+    except:
+        # If not found, look for it in the "nbody_alternate_symmetry" directory
+        #http://stackoverflow.com/questions/279237/import-a-module-from-a-relative-path
+        cmd_subfolder = os.path.realpath(os.path.abspath(os.path.join(os.path.split(inspect.getfile( inspect.currentframe() ))[0],"nbody_alternate_symmetry")))
+        if cmd_subfolder not in sys.path:
+            sys.path.insert(0, cmd_subfolder)
+        try:
+            g = __import__(src_bond_pattern) #defines g.bond_pattern, g.canonical_order
+        except:
+            sys.stderr.write('Error: Unable to locate file \"'+src_bond_pattern+'\"\n'
+                             '       (Did you mispell the file name?\n'
+                             '        Check the \"nbody_alternate_symmetry/\" directory.)\n')
+            sys.exit(-1)
+        
+
+
+
+    return GenInteractions_lines(lines_atoms,
+                                 lines_bonds,
+                                 lines_nbody,
+                                 lines_nbodybytype,
+                                 atom_style,
+                                 g.bond_pattern,
+                                 g.canonical_order,
+                                 prefix,
+                                 suffix,
+                                 report_progress)
+
+
+
+
+
+
+if __name__ == "__main__":
+
+    g_program_name = __file__.split('/')[-1]  # = 'nbody_by_type.py'
+    g_date_str     = '2014-12-19'
+    g_version_str  = '0.18'
+
+    bond_pattern_module_name = ""
+
+    #######  Main Code Below: #######
+    sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+' ')
+    if sys.version < '3':
+        sys.stderr.write(' (python version < 3)\n')
+    else:
+        sys.stderr.write('\n')
+
+    try:
+
+        fname_atoms = None
+        fname_bonds = None
+        fname_nbody = None
+        fname_nbodybytype = None
+        atom_style = 'full'
+        prefix=''
+        suffix=''
+
+        argv = [arg for arg in sys.argv]
+
+        if len(argv) == 1:
+            raise InputError('Error: Missing argument required.\n'
+                             '       The \"'+g_program_name+'\" program requires an argument containing the\n'
+                             '       name of a section from a LAMMPS data file storing bonded interactions.\n'
+                             '       (For example: "Angles", "Dihedrals", or "Impropers".)\n'
+                             #'        Note: The first letter of each section is usually capitalized.)\n'
+                             '\n'
+                             '--------------- general documentation -------------\n'
+                             '\n' + man_page_text + '\n')
+
+        section_name = ''         # (This will be replaced later.)
+        section_name_bytype = ''  # (This will be replaced later.)
+
+        # Loop over the remaining arguments not processed yet.
+        # These arguments are specific to the lttree.py program
+        # and are not understood by ttree.py:
+        i = 1
+        while i < len(argv):
+            #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n')
+            if ((argv[i].lower() == '-?') or
+                (argv[i].lower() == '--?') or
+                (argv[i].lower() == '-help') or
+                (argv[i].lower() == '-help')):
+                if i+1 >= len(argv):
+                    sys.stdout.write(man_page_text+'\n')
+                    sys.exit(0)
+
+            elif argv[i].lower() == '-atoms':
+                if i+1 >= len(argv):
+                    raise InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n'
+                                     '       text which might appear in the "Atoms" section of a LAMMPS data file.\n')
+                fname_atoms = argv[i+1]
+                del(argv[i:i+2])
+
+            elif argv[i].lower() == '-bonds':
+                if i+1 >= len(argv):
+                    raise InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n'
+                                     '       text which might appear in the "Bonds" section of a LAMMPS data file.\n')
+                fname_bonds = argv[i+1]
+                del(argv[i:i+2])
+
+            elif argv[i].lower() == '-nbody':
+                if i+1 >= len(argv):
+                    raise InputError('Error: '+argv[i]+' flag should be followed by a file name\n')
+
+                    #raise InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n'
+                    #                 '       text which might appear in the "'+section_name+' section of a LAMMPS data file.\n')
+                fname_nbody = argv[i+1]
+                del(argv[i:i+2])
+
+            elif argv[i].lower() == '-nbodybytype':
+                if i+1 >= len(argv):
+                    raise InputError('Error: '+argv[i]+' flag should be followed by a file name\n')
+
+                    #raise InputError('Error: '+argv[i]+' flag should be followed by a file name containing\n'
+                    #                 '       text which might appear in the "'+section_name+' By Type" section\n'
+                    #                 '       of a LAMMPS data file.\n')
+                fname_nbodybytype = argv[i+1]
+                del(argv[i:i+2])
+
+            elif ((argv[i].lower() == '-atom-style') or 
+                (argv[i].lower() == '-atom_style')):
+                if i+1 >= len(argv):
+                    raise InputError('Error: '+argv[i]+' flag should be followed by a an atom_style name.\n'
+                                     '       (Or single quoted string which includes a space-separated\n'
+                                     '       list of column names.)\n')
+                atom_style = argv[i+1]
+                del(argv[i:i+2])
+
+            elif argv[i].lower() == '-prefix':
+                if i+1 >= len(argv):
+                    raise InputError('Error: '+argv[i]+' flag should be followed by a prefix string\n'
+                                     '       (a string you want to appear to the left of the integer\n'
+                                     '        which counts the bonded interactions you have generated.)\n')
+                prefix = argv[i+1]
+                del(argv[i:i+2])
+
+            elif argv[i].lower() == '-suffix':
+                if i+1 >= len(argv):
+                    raise InputError('Error: '+argv[i]+' flag should be followed by a suffix string\n'
+                                     '       (a string you want to appear to the right of the integer\n'
+                                     '        which counts the bonded interactions you have generated.)\n')
+                prefix = argv[i+1]
+                del(argv[i:i+2])
+
+            elif argv[i].lower() == '-subgraph':
+                if i+1 >= len(argv):
+                    raise InputError('Error: '+argv[i]+' flag should be followed by the name of a python file\n'
+                                     '       containing the definition of the subgraph you are searching for\n'
+                                     '       and it\'s symmetry properties.\n'
+                                     '       (See nbody_Dihedrals.py for example.)\n')
+                bond_pattern_module_name = argv[i+1]
+                # If the file name ends in ".py", then strip off this suffix.
+                # For some reason, the next line does not work:
+                #bond_pattern_module_name=bond_pattern_module_name.rstrip('.py')
+                # Do this instead
+                pc = bond_pattern_module_name.rfind('.py')
+                if pc != -1:
+                    bond_pattern_module_name = bond_pattern_module_name[0:pc]
+
+                del(argv[i:i+2])
+
+            elif argv[i].lower() == '-section':
+                if i+1 >= len(argv):
+                    raise InputError('Error: '+argv[i]+' flag should be followed by the name of the LAMMPS\n'
+                                     '       Data section describing the type of interaction being generated.\n'
+                                     '       (For example: \"Angles\", \"Dihedrals\", \"Impropers\", etc...)\n')
+                section_name = argv[i+1]
+                del(argv[i:i+2])
+
+
+            elif argv[i].lower() == '-sectionbytype':
+                if i+1 >= len(argv):
+                    raise InputError('Error: '+argv[i]+' flag should be followed by the name of the\n'
+
+                                     '       write_once(\"???? By Type\") section describing how to create the\n'
+                                     '       interactions.  (For example: \"Angles By Type\", \"Dihedrals By Type\",\n'
+                                     '        \"Impropers By Type\", etc...  Note that this argument\n'
+                                     '        will contain spaces, so surround it with quotes.)\n')
+                
+                section_name_bytype = argv[i+1]
+                del(argv[i:i+2])
+
+            elif argv[i][0] == '-':
+                raise InputError('Error('+g_program_name+'):\n'
+                                 'Unrecogized command line argument \"'+argv[i]+'\"\n')
+            else:
+                i += 1
+
+        #if len(argv) == 1:
+        #    raise InputError('Error: Missing argument required.\n'
+        #                     '       The \"'+g_program_name+'\" program requires an argument containing the\n'
+        #                     '       name of a section from a LAMMPS data file storing bonded interactions.\n'
+        #                     '       (For example: "Angles", "Dihedrals", or "Impropers".)\n')
+        #                     #'        Note: The first letter of each section is usually capitalized.)\n'
+
+        if len(argv) == 1:
+            pass
+        elif len(argv) == 2:
+            section_name = argv[1]
+            section_name_bytype = section_name + ' By Type'
+            # default bond_pattern_module name
+            if bond_pattern_module_name == "":  #<--if not set by user
+                bond_pattern_module_name = 'nbody_'+section_name
+            del(argv[1:2])
+        else:
+            # if there are more than 2 remaining arguments,
+            problem_args = ['\"'+arg+'\"' for arg in argv[1:]]
+            raise InputError('Syntax Error('+g_program_name+'):\n\n'
+                             '       Problem with argument list.\n'
+                             '       The remaining arguments are:\n\n'
+                             '         '+(' '.join(problem_args))+'\n\n'
+                             '       (The actual problem may be earlier in the argument list.)\n')
+
+        if ((section_name == '') or
+            (section_name_bytype == '') or
+            (bond_pattern_module_name == '')):
+            raise InputError('Syntax Error('+g_program_name+'):\n\n'
+                             '       You have not defined the following arguments:\n'
+                             '       -section name\n'
+                             '       -sectionbytype namebytype\n'
+                             '       -subgraph pythonfile.py\n')
+
+        # ------------ Done parsing argument list ----------
+
+        if (fname_atoms or fname_bonds or fname_nbody or fname_nbodybytype):
+            output_full_DATA_file = False
+            lines_data = []
+        else:
+            output_full_DATA_file = True
+            lines_data = sys.stdin.readlines()
+
+        # Calculate the interactions and generate a list of lines of text
+
+        lines_new_interactions = \
+            GenInteractions_files(lines_data,
+                                  bond_pattern_module_name,
+                                  fname_atoms,
+                                  fname_bonds,
+                                  fname_nbody,
+                                  fname_nbodybytype,
+                                  section_name,
+                                  section_name_bytype,
+                                  atom_style,
+                                  prefix,
+                                  suffix,
+                                  report_progress=True)
+
+        # Print this text to the standard out.
+
+        # Question: Do we write out the entire DATA file, 
+        # or just the portion that was generated by this program?
+
+        if not output_full_DATA_file:
+            # ...then only print out the interactions which were generated
+            # by this program, omitting any lines from the original data file:
+
+            # (This is the way I usually run this program.)
+            for line in lines_new_interactions:
+                sys.stdout.write(line)
+
+
+        else:
+
+
+            # ...then print out the entire data file, deleting the "By Type" 
+            # section, and adding the generated lines of text to the corresponding
+
+            # If present, update the interaction counter at the beginning 
+            # of the LAMMPS data file.  (For example, if if 100 new "Angles" 
+            # interactions were generated, replace "2 Angles" with "102 Angles")
+            # 
+            for i in range(0, len(lines_data)):
+                line = lines_data[i].strip()
+                tokens = SplitQuotedString(line)
+
+                # updating the interaction counter
+                if ((len(tokens) == 2) and (tokens[1] == (section_name).lower())):
+                    tokens[0] = str(int(tokens[0]) + len(lines_new_interactions))
+                    lines_data[i] = ' '.join(tokens) + '\n'
+
+                # stop when you come to a section header
+                elif line in lammps_data_sections:
+                    #"lammps_data_sections" is defined in "extract_lammps_data.py"
+                    break
+
+
+            # locate the appropriate section of the data file
+            # (storing the type of interactions we just created)
+            i_nbody_a, i_nbody_b = \
+                FindDataSection(lines_data, section_name)
+
+            if i_nbody_a == -1:
+                if len(lines_new_interactions) > 0:
+                    # If not found, create a new section at the end of the file,
+                    # containing a section name followed by the list of lines
+                    lines_data += ['\n', section_name+'\n', '\n'] + \
+                                   lines_new_interactions + ['\n']
+            else:
+                # Insert the new lines into the existing section
+                lines_data[i_nbody_b:i_nbody_b] = lines_new_interactions
+
+            # Figure out where the "By Type" section is located 
+            # (so we skip over it)
+            i_bytype_a, i_bytype_b = \
+                FindDataSection(lines_data, section_name_bytype)
+
+            in_bytype_section = False
+            for i in range(0, len(lines_data)):
+                line = lines_data[i].strip()
+                # Omit all lines of text in the 'By Type' section (including the 
+                # header and commments or blank lines which immediately follow it.)
+                if line == section_name_bytype:
+                    in_bytype_section = True
+                elif i == i_bytype_b:
+                    in_bytype_section = False
+
+                if not in_bytype_section:
+                    sys.stdout.write(lines_data[i])
+
+    except (ValueError, InputError) as err:
+        sys.stderr.write('\n'+str(err)+'\n')
+        sys.exit(-1)
+
diff --git a/tools/moltemplate/src/nbody_by_type_backup.py b/tools/moltemplate/src/nbody_by_type_backup.py
new file mode 100755
index 0000000000..0209549852
--- /dev/null
+++ b/tools/moltemplate/src/nbody_by_type_backup.py
@@ -0,0 +1,651 @@
+#!/usr/bin/env python
+
+# Author: Andrew Jewett (jewett.aij at g mail)
+#         http://www.chem.ucsb.edu/~sheagroup
+# License: 3-clause BSD License  (See LICENSE.TXT)
+# Copyright (c) 2011, Regents of the University of California
+# All rights reserved.
+
+man_page_text = """
+
+    nbody_by_type.py reads a LAMMPS data file (or an excerpt of a LAMMPS)
+    data file containing bonded many-body interactions by atom type
+    (and bond type), and generates a list of additional interactions
+    in LAMMPS format consistent with those type (to the standard out).
+
+    Typical Usage:
+
+    nbody_by_type.py X < old.data > new.data
+
+    --or--
+
+    nbody_by_type.py X \\
+                     -atoms atoms.data \\
+                     -bonds bonds.data \\
+                     -nbody X.data \\
+                     -nbodybytype X_by_type.data \\
+                     > new_X.data
+
+    In both cases "X" denotes the interaction type, which 
+    is either "Angles", "Dihedrals", or "Impropers".
+    (Support for other interaction types can be added by the user. See below.)
+
+    -------- Example 1 -------
+
+    nbody_by_type.py X < old.data > new.data
+
+    In this example, nbody_by_type.py reads a LAMMPS data file 
+    "orig.data", and extracts the relevant section ("Angles", 
+    "Dihedrals", or "Impropers").  It also looks a section named "X By Type",
+       (eg. "Angles By type", "Impropers By type", "Impropers By type")
+    which contains a list of criteria for automatically defining additional 
+    interactions of that type.  For example, this file might contain:
+
+    Angle By Type
+
+    7 1 2 1 * *
+    8 2 2 * * *
+    9 3 4 3 * *
+
+    The first column is an interaction type ID.
+    The next 3 columns are atom type identifiers.
+    The final 2 columns are bond type identifiers.
+    The * is a wildcard symbol indicating there is no preference for bond types
+    in this example.  (Optionally, regular expressions can also be used to
+    define a type match, by enclosing the atom or bond type in / slashes.)
+
+        The first line tells us to that there should be a 3-body "Angle" 
+    interaction of type "7" whenever an atom of type 1 is bonded to an atom
+    of type "2", which is bonded to another atom of type "1" again.
+    The second line tells us that an angle is defined whenever three atoms 
+    are bonded together and the first two are of type "2".
+    (Redundant angle interactions are filtered.)
+
+        New interactions are created for every group of bonded 
+    atoms which match these criteria if they are bonded together 
+    in the relevant way for that interaction type (as determined by
+    nbody_X.py), and printed to the standard output.  For example, 
+    suppose you are automatically generating 3-body "Angle" interactions using:
+
+    nbody_by_type Angles < old.data > new.data
+
+    The file "new.data" will be identical to "old.data", however the
+    "Angles By Type" section will be deleted, and the following lines of
+    text will be added to the "Angles" section:
+
+    394 7 5983 5894 5895
+    395 7 5984 5895 5896
+    396 7 5985 5896 5897
+     :  :   :    :    :
+    847 9 14827 14848 14849
+
+    The numbers in the first column are counters which assign a ID to 
+    every interaction of that type, and start where the original "Angles"
+    data left off (New angle ID numbers do not overlap with old ID numbers).
+    The text in the second column ("7", "9", ...) matches the text from the 
+    first column of the "Angle By Type" section of the input file.
+
+    -------- Example 2 -------
+
+    nbody_by_type.py X \\
+                     -atoms atoms.data \\
+                     -bonds bonds.data \\
+                     -nbody X.data \\
+                     -nbodybytype X_by_type.data \\
+                     -prefix "SOMESTRING" -suffix "ANOTHERSTRING" \\
+                     > new_X.data
+
+    In particular, for Angle interactions:
+
+    nbody_by_type.py Angles \\
+                     -atoms atoms.data \\
+                     -bonds bonds.data \\
+                     -nbody angles.data \\
+                     -nbodybytype angles_by_type.data \\
+                     > new_Angles.data
+
+    When run this way, nbody_by_type.py behaves exactly the same way
+    as in Example 1, however only the lines of text corresponding to
+    the new generated interactions are printed, (not the entire data file).
+    Also note, that when run this way, nbody_by_type.py does not read the
+    LAMMPS data from the standard input.  Instead, it reads each section of
+    the data file from a different file indicated by the arguments following
+    the "-atoms", "-bonds", "-nbody", and "-nbodybytype" flags.
+
+    "Angles" is a 3-body interaction style.  So when run this way, 
+    nbody_by_type.py will create a 5 (=3+2) column file (new_Angles.data).
+
+Note: the atom, bond and other IDs/types in need not be integers.
+
+Note: This program must be distributed with several python modules, including:
+        nbody_Angles.py, nbody_Dihedrals.py, and nbody_Impropers.py.  These
+      contain bond definitions for angular, dihedral, and improper interactions.
+      (In case any new interaction types are ever added to LAMMPS, with only
+      a few lines of python it is easy to edit to define new bonded 
+      interaction types by supplying new "nbody_X.py" python module.
+      Refer to the modules listed above for examples.)
+
+Note: Optional "-prefix" and "-suffix" arguments can be included to decorate
+      the interaction IDs (first column).  For example, -prefix "auto_" and
+      -suffix "_angle", causes "new_Angles.data" to contain the following text:
+
+    auto_394_angle 7 5983 5894 5895
+    auto_395_angle 7 5984 5895 5896
+    auto_396_angle 7 5985 5896 5897
+          :        :   :    :    :
+    auto_847_angle 9 14827 14848 14849
+
+"""
+
+
+import sys
+from extract_lammps_data import *
+from nbody_by_type_lib import GenInteractions_str
+from ttree_lex import *
+from lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid
+
+
+if sys.version < '2.6':
+    raise InputError('Error: Using python '+sys.version+'\n'
+                     '       Alas, you must upgrade to a newer version of python (2.6 or later).')
+elif sys.version < '2.7':
+    sys.stderr.write('--------------------------------------------------------\n'
+                     '----------------- WARNING: OLD PYTHON VERSION ----------\n'
+                     '  This program is untested on your python version ('+sys.version+').\n'
+                     '  PLEASE LET ME KNOW IF THIS PROGRAM CRASHES (and upgrade python).\n'
+                     '    -Andrew   2013-10-25\n'
+                     '--------------------------------------------------------\n'
+                     '--------------------------------------------------------\n')
+    from ordereddict import OrderedDict
+else:
+    from collections import OrderedDict
+
+
+
+def GenInteractions_lines(lines_atoms,
+                          lines_bonds,
+                          lines_nbody,
+                          lines_nbodybytype,
+                          atom_style,
+                          g_bond_pattern,
+                          canonical_order, #function to sort atoms and bonds
+                          prefix='',
+                          suffix='',
+                          report_progress = False):
+
+    column_names = AtomStyle2ColNames(atom_style)
+    i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names)
+
+    atomids_str = []
+    atomtypes_str = []
+
+    for iv in range(0, len(lines_atoms)):
+        line = lines_atoms[iv].strip()
+        if '#' in line:
+            icomment = line.find('#')
+            line = (line[:icomment]).strip()
+        if len(line) > 0:
+            tokens = SplitQuotedString(line)
+            if ((len(tokens) <= i_atomid) or (len(tokens) <= i_atomtype)):
+                raise(InputError('Error not enough columns on line '+str(iv+1)+' of \"Atoms\" section.'))
+            tokens = SplitQuotedString(line)
+            atomids_str.append(EscCharStrToChar(tokens[i_atomid]))
+            atomtypes_str.append(EscCharStrToChar(tokens[i_atomtype]))
+
+    bondids_str = []
+    bondtypes_str = []
+    bond_pairs = []
+    for ie in range(0, len(lines_bonds)):
+        line = lines_bonds[ie].strip()
+        if '#' in line:
+            icomment = line.find('#')
+            line = (line[:icomment]).strip()
+        if len(line) > 0:
+            tokens = SplitQuotedString(line)
+            if len(tokens) < 4:
+                raise(InputError('Error not enough columns on line '+str(ie+1)+' of \"Bonds\" section.'))
+            bondids_str.append(EscCharStrToChar(tokens[0]))
+            bondtypes_str.append(EscCharStrToChar(tokens[1]))
+            bond_pairs.append( (EscCharStrToChar(tokens[2]),
+                                EscCharStrToChar(tokens[3])) )
+
+    typepattern_to_coefftypes = []
+
+    for i in range(0, len(lines_nbodybytype)):
+        line = lines_nbodybytype[i].strip()
+        if '#' in line:
+            icomment = line.find('#')
+            line = (line[:icomment]).strip()
+        if len(line) > 0:
+            tokens = SplitQuotedString(line)
+
+            if ((len(tokens) != 1 + g_bond_pattern.GetNumVerts()) and
+                (len(tokens) != 1 + g_bond_pattern.GetNumVerts() 
+                                  + g_bond_pattern.GetNumEdges())):
+                raise(InputError('Error: Wrong number of columns in \"By Type\" section of data file.\n'
+                                 'Offending line:\n'+
+                                 '\"'+line+'\"\n'
+                                 'Expected either '+
+                                 str(1 + g_bond_pattern.GetNumVerts()) + ' or ' +
+                                 str(1 + g_bond_pattern.GetNumVerts() + 
+                                     g_bond_pattern.GetNumEdges())
+                                 + ' colunms.'))
+
+            coefftype = EscCharStrToChar(tokens[0])
+            typepattern = []
+
+            for typestr in tokens[1:]:
+                if ((len(typestr) >= 2) and 
+                    (typestr[0] == '/') and (typestr[-1] == '/')):
+                    regex_str = typestr[1:-1]
+                    typepattern.append( re.compile(regex_str) )
+                else:
+                    typepattern.append(EscCharStrToChar(typestr))
+
+            # If the user neglected to specify the bond types, assume '*'
+            if len(tokens) == 1 + g_bond_pattern.GetNumVerts():
+                typepattern += ['*'] * g_bond_pattern.GetNumEdges()
+
+            typepattern_to_coefftypes.append([typepattern, coefftype])
+
+    coefftype_to_atomids_str = GenInteractions_str(bond_pairs,
+                                                   g_bond_pattern,
+                                                   typepattern_to_coefftypes,
+                                                   canonical_order,
+                                                   atomids_str,
+                                                   atomtypes_str,
+                                                   bondids_str,
+                                                   bondtypes_str,
+                                                   report_progress)
+    lines_nbody_new = []
+    for coefftype, atomids_list in coefftype_to_atomids_str.items():
+        for atomids_found in atomids_list:
+            n = len(lines_nbody) + len(lines_nbody_new) + 1
+            line = prefix+str(n)+suffix+' '+ \
+                coefftype+' '+(' '.join(atomids_found))+'\n'
+            lines_nbody_new.append(line)
+
+    return lines_nbody_new
+
+
+
+def GenInteractions_files(lines_data,
+                          src_bond_pattern,
+                          fname_atoms,
+                          fname_bonds,
+                          fname_nbody,
+                          fname_nbodybytype,
+                          section_name,
+                          section_name_bytype,
+                          atom_style,
+                          prefix='',
+                          suffix='',
+                          report_progress = False):
+
+    if fname_atoms == None:
+        lines_atoms = [line for line in ExtractDataSection(lines_data, 'Atoms')]
+    else:
+        try:
+            f = open(fname_atoms, 'r')
+        except:
+            sys.stderr.write('Error: Unable to open file \"'+fname_atoms+'\" for reading.\n')
+            sys.exit(-1)
+        lines_atoms = [line for line in f.readlines() 
+                       if ((len(line.strip())>0) and (line.strip()[0] != '#'))]
+        f.close()
+
+
+    if fname_bonds == None:
+        lines_bonds = [line for line in ExtractDataSection(lines_data, 'Bonds')]
+    else:
+        try:
+            f = open(fname_bonds, 'r')
+        except IOError: 
+            sys.stderr.write('Error: Unable to open file \"'+fname_bonds+'\" for reading.\n')
+            sys.exit(-1)
+        lines_bonds = [line for line in f.readlines() 
+                       if ((len(line.strip())>0) and (line.strip()[0] != '#'))]
+        f.close()
+
+
+    if fname_nbody == None:
+        lines_nbody = [line for line in ExtractDataSection(lines_data, section_name)]
+    else:
+        try:
+            f = open(fname_nbody, 'r')
+            lines_nbody = [line for line in f.readlines() 
+                           if ((len(line.strip())>0) and (line.strip()[0] != '#'))]
+            f.close()
+        except IOError: 
+            #sys.stderr.write('    (omitting optional file \"'+fname_nbody+'\")\n')
+            lines_nbody = []
+
+
+    if fname_nbodybytype == None:
+        lines_nbodybytype=[line for 
+                           line in ExtractDataSection(lines_data,
+                                                      section_name_bytype)]
+
+    else:
+        try:
+            f = open(fname_nbodybytype, 'r')
+        except:
+            sys.stderr.write('Error: Unable to open file \"'+fname_nbodybytype+'\" for reading.\n')
+            sys.exit(-1)
+        lines_nbodybytype = [line for line in f.readlines() 
+                             if((len(line.strip())>0)and(line.strip()[0]!='#'))]
+        f.close()
+
+
+    g = __import__(src_bond_pattern) #defines g.bond_pattern, g.canonical_order
+
+
+    return GenInteractions_lines(lines_atoms,
+                                 lines_bonds,
+                                 lines_nbody,
+                                 lines_nbodybytype,
+                                 atom_style,
+                                 g.bond_pattern,
+                                 g.canonical_order,
+                                 prefix,
+                                 suffix,
+                                 report_progress)
+
+
+
+
+
+
+if __name__ == "__main__":
+
+    g_program_name = __file__.split('/')[-1]  # = 'nbody_by_type.py'
+    g_date_str     = '2014-11-22'
+    g_version_str  = '0.17'
+
+    bond_pattern_module_name = ""
+
+    #######  Main Code Below: #######
+    sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+' ')
+    if sys.version < '3':
+        sys.stderr.write(' (python version < 3)\n')
+    else:
+        sys.stderr.write('\n')
+
+    try:
+
+        fname_atoms = None
+        fname_bonds = None
+        fname_nbody = None
+        fname_nbodybytype = None
+        atom_style = 'full'
+        prefix=''
+        suffix=''
+
+        argv = [arg for arg in sys.argv]
+
+        if len(argv) == 1:
+            raise InputError('Error: Missing argument required.\n'
+                             '       The \"'+g_program_name+'\" program requires an argument containing the\n'
+                             '       name of a section from a LAMMPS data file storing bonded interactions.\n'
+                             '       (For example: "Angles", "Dihedrals", or "Impropers".)\n'
+                             #'        Note: The first letter of each section is usually capitalized.)\n'
+                             '\n'
+                             '--------------- general documentation -------------\n'
+                             '\n' + man_page_text + '\n')
+
+        section_name = ''         # (This will be replaced later.)
+        section_name_bytype = ''  # (This will be replaced later.)
+
+        # Loop over the remaining arguments not processed yet.
+        # These arguments are specific to the lttree.py program
+        # and are not understood by ttree.py:
+        i = 1
+        while i < len(argv):
+            #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n')
+            if ((argv[i].lower() == '-?') or
+                (argv[i].lower() == '--?') or
+                (argv[i].lower() == '-help') or
+                (argv[i].lower() == '-help')):
+                if i+1 >= len(argv):
+                    sys.stdout.write(man_page_text+'\n')
+                    sys.exit(0)
+
+            elif argv[i].lower() == '-atoms':
+                if i+1 >= len(argv):
+                    raise InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n'
+                                     '       text which might appear in the "Atoms" section of a LAMMPS data file.\n')
+                fname_atoms = argv[i+1]
+                del(argv[i:i+2])
+
+            elif argv[i].lower() == '-bonds':
+                if i+1 >= len(argv):
+                    raise InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n'
+                                     '       text which might appear in the "Bonds" section of a LAMMPS data file.\n')
+                fname_bonds = argv[i+1]
+                del(argv[i:i+2])
+
+            elif argv[i].lower() == '-nbody':
+                if i+1 >= len(argv):
+                    raise InputError('Error: '+argv[i]+' flag should be followed by a file name\n')
+
+                    #raise InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n'
+                    #                 '       text which might appear in the "'+section_name+' section of a LAMMPS data file.\n')
+                fname_nbody = argv[i+1]
+                del(argv[i:i+2])
+
+            elif argv[i].lower() == '-nbodybytype':
+                if i+1 >= len(argv):
+                    raise InputError('Error: '+argv[i]+' flag should be followed by a file name\n')
+
+                    #raise InputError('Error: '+argv[i]+' flag should be followed by a file name containing\n'
+                    #                 '       text which might appear in the "'+section_name+' By Type" section\n'
+                    #                 '       of a LAMMPS data file.\n')
+                fname_nbodybytype = argv[i+1]
+                del(argv[i:i+2])
+
+            elif ((argv[i].lower() == '-atom-style') or 
+                (argv[i].lower() == '-atom_style')):
+                if i+1 >= len(argv):
+                    raise InputError('Error: '+argv[i]+' flag should be followed by a an atom_style name.\n'
+                                     '       (Or single quoted string which includes a space-separated\n'
+                                     '       list of column names.)\n')
+                atom_style = argv[i+1]
+                del(argv[i:i+2])
+
+            elif argv[i].lower() == '-prefix':
+                if i+1 >= len(argv):
+                    raise InputError('Error: '+argv[i]+' flag should be followed by a prefix string\n'
+                                     '       (a string you want to appear to the left of the integer\n'
+                                     '        which counts the bonded interactions you have generated.)\n')
+                prefix = argv[i+1]
+                del(argv[i:i+2])
+
+            elif argv[i].lower() == '-suffix':
+                if i+1 >= len(argv):
+                    raise InputError('Error: '+argv[i]+' flag should be followed by a suffix string\n'
+                                     '       (a string you want to appear to the right of the integer\n'
+                                     '        which counts the bonded interactions you have generated.)\n')
+                prefix = argv[i+1]
+                del(argv[i:i+2])
+
+            elif argv[i].lower() == '-subgraph':
+                if i+1 >= len(argv):
+                    raise InputError('Error: '+argv[i]+' flag should be followed by the name of a python file\n'
+                                     '       containing the definition of the subgraph you are searching for\n'
+                                     '       and it\'s symmetry properties.\n'
+                                     '       (See nbody_Dihedrals.py for example.)\n')
+                bond_pattern_module_name = argv[i+1]
+
+                # If the file name ends in ".py", then strip off this suffix.
+                # For some reason, the next line does not work:
+                #bond_pattern_module_name=bond_pattern_module_name.rstrip('.py')
+                # Do this instead
+                pc = bond_pattern_module_name.rfind('.py')
+                if pc != -1:
+                    bond_pattern_module_name = bond_pattern_module_name[0:pc]
+
+                print(argv[i+1])
+                del(argv[i:i+2])
+
+            elif argv[i].lower() == '-section':
+                if i+1 >= len(argv):
+                    raise InputError('Error: '+argv[i]+' flag should be followed by the name of the LAMMPS\n'
+                                     '       Data section describing the type of interaction being generated.\n'
+                                     '       (For example: \"Angles\", \"Dihedrals\", \"Impropers\", etc...)\n')
+                section_name = argv[i+1]
+                del(argv[i:i+2])
+
+
+            elif argv[i].lower() == '-sectionbytype':
+                if i+1 >= len(argv):
+                    raise InputError('Error: '+argv[i]+' flag should be followed by the name of the\n'
+
+                                     '       write_once(\"???? By Type\") section describing how to create the\n'
+                                     '       interactions.  (For example: \"Angles By Type\", \"Dihedrals By Type\",\n'
+                                     '        \"Impropers By Type\", etc...  Note that this argument\n'
+                                     '        will contain spaces, so surround it with quotes.)\n')
+                
+                section_name_bytype = argv[i+1]
+                del(argv[i:i+2])
+
+            elif argv[i][0] == '-':
+                raise InputError('Error('+g_program_name+'):\n'
+                                 'Unrecogized command line argument \"'+argv[i]+'\"\n')
+            else:
+                i += 1
+
+        #if len(argv) == 1:
+        #    raise InputError('Error: Missing argument required.\n'
+        #                     '       The \"'+g_program_name+'\" program requires an argument containing the\n'
+        #                     '       name of a section from a LAMMPS data file storing bonded interactions.\n'
+        #                     '       (For example: "Angles", "Dihedrals", or "Impropers".)\n')
+        #                     #'        Note: The first letter of each section is usually capitalized.)\n'
+
+        if len(argv) == 1:
+            pass
+        elif len(argv) == 2:
+            section_name = argv[1]
+            section_name_bytype = section_name + ' By Type'
+            # default bond_pattern_module name
+            if bond_pattern_module_name == "":  #<--if not set by user
+                bond_pattern_module_name = 'nbody_'+section_name
+            del(argv[1:2])
+        else:
+            # if there are more than 2 remaining arguments,
+            problem_args = ['\"'+arg+'\"' for arg in argv[1:]]
+            raise InputError('Syntax Error('+g_program_name+'):\n\n'
+                             '       Problem with argument list.\n'
+                             '       The remaining arguments are:\n\n'
+                             '         '+(' '.join(problem_args))+'\n\n'
+                             '       (The actual problem may be earlier in the argument list.)\n')
+
+        if ((section_name == '') or
+            (section_name_bytype == '') or
+            (bond_pattern_module_name == '')):
+            raise InputError('Syntax Error('+g_program_name+'):\n\n'
+                             '       You have not defined the following arguments:\n'
+                             '       -section name\n'
+                             '       -sectionbytype namebytype\n'
+                             '       -subgraph pythonfile.py\n')
+
+        # ------------ Done parsing argument list ----------
+
+        if (fname_atoms or fname_bonds or fname_nbody or fname_nbodybytype):
+            output_full_DATA_file = False
+            lines_data = []
+        else:
+            output_full_DATA_file = True
+            lines_data = sys.stdin.readlines()
+
+        # Calculate the interactions and generate a list of lines of text
+
+        lines_new_interactions = \
+            GenInteractions_files(lines_data,
+                                  bond_pattern_module_name,
+                                  fname_atoms,
+                                  fname_bonds,
+                                  fname_nbody,
+                                  fname_nbodybytype,
+                                  section_name,
+                                  section_name_bytype,
+                                  atom_style,
+                                  prefix,
+                                  suffix,
+                                  report_progress=True)
+
+        # Print this text to the standard out.
+
+        # Question: Do we write out the entire DATA file, 
+        # or just the portion that was generated by this program?
+
+        if not output_full_DATA_file:
+            # ...then only print out the interactions which were generated
+            # by this program, omitting any lines from the original data file:
+
+            # (This is the way I usually run this program.)
+            for line in lines_new_interactions:
+                sys.stdout.write(line)
+
+
+        else:
+
+
+            # ...then print out the entire data file, deleting the "By Type" 
+            # section, and adding the generated lines of text to the corresponding
+
+            # If present, update the interaction counter at the beginning 
+            # of the LAMMPS data file.  (For example, if if 100 new "Angles" 
+            # interactions were generated, replace "2 Angles" with "102 Angles")
+            # 
+            for i in range(0, len(lines_data)):
+                line = lines_data[i].strip()
+                tokens = SplitQuotedString(line)
+
+                # updating the interaction counter
+                if ((len(tokens) == 2) and (tokens[1] == (section_name).lower())):
+                    tokens[0] = str(int(tokens[0]) + len(lines_new_interactions))
+                    lines_data[i] = ' '.join(tokens) + '\n'
+
+                # stop when you come to a section header
+                elif line in lammps_data_sections:
+                    #"lammps_data_sections" is defined in "extract_lammps_data.py"
+                    break
+
+
+            # locate the appropriate section of the data file
+            # (storing the type of interactions we just created)
+            i_nbody_a, i_nbody_b = \
+                FindDataSection(lines_data, section_name)
+
+            if i_nbody_a == -1:
+                if len(lines_new_interactions) > 0:
+                    # If not found, create a new section at the end of the file,
+                    # containing a section name followed by the list of lines
+                    lines_data += ['\n', section_name+'\n', '\n'] + \
+                                   lines_new_interactions + ['\n']
+            else:
+                # Insert the new lines into the existing section
+                lines_data[i_nbody_b:i_nbody_b] = lines_new_interactions
+
+            # Figure out where the "By Type" section is located 
+            # (so we skip over it)
+            i_bytype_a, i_bytype_b = \
+                FindDataSection(lines_data, section_name_bytype)
+
+            in_bytype_section = False
+            for i in range(0, len(lines_data)):
+                line = lines_data[i].strip()
+                # Omit all lines of text in the 'By Type' section (including the 
+                # header and commments or blank lines which immediately follow it.)
+                if line == section_name_bytype:
+                    in_bytype_section = True
+                elif i == i_bytype_b:
+                    in_bytype_section = False
+
+                if not in_bytype_section:
+                    sys.stdout.write(lines_data[i])
+
+    except (ValueError, InputError) as err:
+        sys.stderr.write('\n'+str(err)+'\n')
+        sys.exit(-1)
+
diff --git a/tools/moltemplate/src/nbody_by_type_lib.py b/tools/moltemplate/src/nbody_by_type_lib.py
new file mode 100755
index 0000000000..eca4ff3443
--- /dev/null
+++ b/tools/moltemplate/src/nbody_by_type_lib.py
@@ -0,0 +1,394 @@
+#!/usr/bin/env python
+
+# Author: Andrew Jewett (jewett.aij at g mail)
+#         http://www.chem.ucsb.edu/~sheagroup
+# License: 3-clause BSD License  (See LICENSE.TXT)
+# Copyright (c) 2012, Regents of the University of California
+# All rights reserved.
+
+
+import sys
+from nbody_graph_search import *
+#from collections import namedtuple
+if sys.version < '2.7':
+    sys.stderr.write('--------------------------------------------------------\n'
+                     '----------------- WARNING: OLD PYTHON VERSION ----------\n'
+                     '  This program is untested on your python version ('+sys.version+').\n'
+                     '  PLEASE LET ME KNOW IF THIS PROGRAM CRASHES (and upgrade python).\n'
+                     '    -Andrew   2013-10-25\n'
+                     '--------------------------------------------------------\n'
+                     '--------------------------------------------------------\n')
+    from ordereddict import OrderedDict
+else:
+    from collections import OrderedDict
+from collections import defaultdict
+from ttree_lex import MatchesPattern, MatchesAll, InputError
+#import gc
+
+
+def GenInteractions_int(G_system, 
+                        g_bond_pattern,
+                        typepattern_to_coefftypes,
+                        canonical_order, #function to sort atoms and bonds
+                        atomtypes_int2str,
+                        bondtypes_int2str,
+                        report_progress = False): #print messages to sys.stderr?
+    """
+    GenInteractions() automatically determines a list of interactions 
+    present in a system of bonded atoms (argument "G_system"),
+    which satisfy the bond topology present in "g_bond_pattern", and 
+    satisfy the atom and bond type requirements in "typepattern_to_coefftypes".
+
+    Whenever a set of atoms in "G_system" are bonded together in a way which
+    matches "g_bond_pattern", and when the atom and bond types is consistent 
+    with one of the entries in "typepattern_to_coefftypes", the corresponding 
+    list of atoms from G_system is appended to the list of results.
+
+    These results (the list of lists of atoms participating in an interaction)
+    are organized according their corresponding "coefftype", a string 
+    which identifies the type of interaction they obey as explained above.
+    results are returned as a dictionary using "coefftype" as the lookup key.
+
+    Arguments:
+    
+     -- typepattern_to_coefftypes is a list of 2-tuples --
+    The first element of the 2-tuple is the "typepattern".
+    It contains a string describing a list of atom types and bond types.
+    The typepattern is associated with a "coefftype",
+    which is the second element of the 2-tuple.  This is a string 
+    which identifies the type of interaction between the atoms.  
+    Later on, this string can be used to lookup the force field 
+    parameters for this interaction elsewhere.)
+
+     -- Arguments: G_system, g_bond_pattern, atomtypes_int2str, bondtypes_int2str --
+
+    G_system stores a list of atoms and bonds, and their attributes in 
+    "Ugraph" format.  In this format:
+    Atom ID numbers are represented by indices into the G_system.verts[] list.
+    Bond ID numbers are represented by indices into the G_system.edges[] list.
+    Atom types are represented as integers in the G_system.verts[i].attr list.
+    Bond types are represented as integers in the G_system.edges[i].attr list.
+    They are converted into strings using
+    atomtypes_int2str, and bondtypes_int2str.
+
+    g_bond_pattern is a graph which specifies the type of bonding between
+    the atoms required for a match. It is in Ugraph format (however the 
+    atom and bond types are left blank.)
+
+    Atom and bond types are supplied by the user in string format. (These 
+    strings typically encode integers, but could be any string in principle.)
+    The string-version of the ith atom type is stored in 
+       atomtypes_int2str[ G_system.verts[i].attr ]
+    The string-version of the ith bond type is stored in 
+       bondtypes_int2str[ G_system.edges[i].attr ]
+
+     -- The "canonical_order" argument: --
+
+    The search for atoms with a given bond pattern often yields 
+    redundant matches.  There is no difference for example 
+    between the angle formed between three consecutively 
+    bonded atoms (named, 1, 2, 3, for example), and the
+    angle between the same atoms in reverse order (3, 2, 1). 
+    However both triplets of atoms will be returned by the subgraph-
+    matching algorithm when searching for ALL 3-body interactions.)
+
+    To eliminate this redundancy, the caller must supply a "canonical_order" 
+    argument.  This is a function which sorts the atoms and bonds in a way
+    which is consistent with the type of N-body interaction being considered.
+    The atoms (and bonds) in a candidate match are rearranged by the 
+    canonical_order().  Then the re-ordered list of atom and bond ids is 
+    tested against the list of atom/bond ids in the matches-found-so-far,
+    before it is added.
+
+    """
+
+    if report_progress:
+        startatomid = 0
+        sys.stderr.write('  searching for matching bond patterns:\n')
+        sys.stderr.write('    0%')
+
+    # Figure out which atoms from "G_system" bond together in a way which 
+    # matches the "g_bond_pattern" argument.  Organize these matches by 
+    # atom and bond types and store all of the non-redundant ones in
+    # the "interactions_by_type" variable.
+
+    gm = GraphMatcher(G_system, g_bond_pattern)
+
+    interactions_by_type = defaultdict(list)
+
+    for atombondids in gm.Matches():
+        # "atombondids" is a tuple.
+        #  atombondids[0] has atomIDs from G_system corresponding to g_bond_pattern
+        #     (These atomID numbers are indices into the G_system.verts[] list.)
+        #  atombondids[1] has bondIDs from G_system corresponding to g_bond_pattern
+        #     (These bondID numbers are indices into the G_system.edges[] list.)
+
+        # It's convenient to organize the list of interactions-between-
+        # atoms in a dictionary indexed by atomtypes and bondtypes.
+        # (Because many atoms and bonds typically share the same type, 
+        #  organizing the results this way makes it faster to check 
+        #  whether a given interaction matches a "typepattern" defined
+        #  by the user.  We only have to check once for the whole group.)
+
+        atombondtypes = \
+            (tuple([G_system.GetVert(Iv).attr for Iv in atombondids[0]]),
+             tuple([G_system.GetEdge(Ie).attr for Ie in atombondids[1]]))
+
+        interactions_by_type[atombondtypes].append(atombondids)
+
+        if report_progress:
+            # GraphMatcher.Matches() searches for matches in an order
+            # that selects a different atomid number from G_system, 
+            # starting at 0, and continuing up to the number of atoms (-1)
+            # in the system (G_system.nv-1), and using this as the first
+            # atom in the match (ie match[0][0]). This number can be used 
+            # to guess much progress has been made so far.
+            oldatomid = startatomid
+            startatomid = atombondids[0][0]
+            percent_complete = (100 * startatomid) // G_system.GetNumVerts()
+            # report less often as more progress made
+            if percent_complete <= 4:
+                old_pc = (100 * oldatomid) // G_system.GetNumVerts()
+                if percent_complete > old_pc:
+                    sys.stderr.write('  '+str(percent_complete)+'%')
+            elif percent_complete <= 8:
+                pc_d2    = (100 * startatomid) // (2*G_system.GetNumVerts())
+                oldpc_d2 = (100 * oldatomid)   // (2*G_system.GetNumVerts())
+                if pc_d2 > oldpc_d2:
+                    sys.stderr.write('  '+str(percent_complete)+'%')
+            elif percent_complete <= 20:
+                pc_d4    = (100 * startatomid) // (4*G_system.GetNumVerts())
+                oldpc_d4 = (100 * oldatomid)   // (4*G_system.GetNumVerts())
+                if pc_d4 > oldpc_d4:
+                    sys.stderr.write('  '+str(percent_complete)+'%')
+            else:
+                pc_d10    = (100 * startatomid) // (10*G_system.GetNumVerts())
+                oldpc_d10 = (100 * oldatomid)   // (10*G_system.GetNumVerts())
+                if pc_d10 > oldpc_d10:
+                    sys.stderr.write('  '+str(percent_complete)+'%')
+
+    if report_progress:
+        sys.stderr.write('  100%\n')
+        #sys.stderr.write('    ...done\n')
+        #sys.stderr.write('    Looking up available atom and bond types...')
+
+    #coefftype_to_atomids = defaultdict(list)
+    #abids_to_coefftypes = defaultdict(list)
+    coefftype_to_atomids = OrderedDict()
+    abids_to_coefftypes = OrderedDict()
+
+
+
+
+    # -------------------- reporting progress -----------------------
+    if report_progress:
+        # The next interval of code is not technically necessary, but it makes 
+        # the printed output easier to read by excluding irrelevant interactions
+        # Now, test each match to see if the atoms and bonds involved match
+        # any of the type-patterns in the "typepattern_to_coefftypes" argument.
+
+        types_atoms_all_str = set([])
+        types_bonds_all_str = set([])
+        for typepattern, coefftype in typepattern_to_coefftypes:
+            for atombondtypes, abidslist in interactions_by_type.items():
+                for Iv in atombondtypes[0]:
+                    types_atoms_all_str.add(atomtypes_int2str[Iv])
+                for Ie in atombondtypes[1]:
+                    types_bonds_all_str.add(bondtypes_int2str[Ie])
+    # ------------------ reporting progress (end) -------------------
+
+
+
+    count = 0
+    for typepattern, coefftype in typepattern_to_coefftypes:
+
+
+        # ------------------ reporting progress -----------------------
+        # The next interval of code is not technically necessary, but it makes 
+        # the printed output easier to read by excluding irrelevant interactions
+
+        if report_progress:
+
+            # Check to see if the atoms or bonds referred to in typepattern
+            # are (potentially) satisfied by any of the atoms present in the system.
+            # If any of the required atoms for this typepattern are not present
+            # in this system, then skip to the next typepattern.
+            atoms_available_Iv = [False for Iv in range(0, g_bond_pattern.GetNumVerts())]
+            for Iv in range(0, g_bond_pattern.GetNumVerts()):
+                for type_atom_str in types_atoms_all_str:
+                    if MatchesPattern(type_atom_str, typepattern[Iv]):
+                        atoms_available_Iv[Iv] = True
+            atoms_available = True
+            for Iv in range(0, g_bond_pattern.GetNumVerts()):
+                if not atoms_available_Iv[Iv]:
+                    atoms_available = False
+
+            bonds_available_Ie = [False for Ie in range(0, g_bond_pattern.GetNumEdges())]
+            for Ie in range(0, g_bond_pattern.GetNumEdges()):
+                for type_bond_str in types_bonds_all_str:
+                    if MatchesPattern(type_bond_str,
+                                      typepattern[g_bond_pattern.GetNumVerts()+Ie]):
+                        bonds_available_Ie[Ie] = True
+            bonds_available = True
+            for Ie in range(0, g_bond_pattern.GetNumEdges()):
+                if not bonds_available_Ie[Ie]:
+                    bonds_available = False
+
+            if atoms_available and bonds_available:
+
+                # Explanation:
+                # (Again) only if ALL of the atoms and bond requirements for
+                # this typepattern are satisfied by at least SOME of the atoms
+                # present in the this system, ...THEN print a status message.
+                # (Because for complex all-atom force-fields, the number of
+                # possible atom types, and typepatterns far exceeds the number
+                # of atom types typically present in the system.  Otherwise
+                # hundreds of kB of irrelevant information can be printed.)
+
+                sys.stderr.write('    checking '+coefftype+' type requirements:'
+                                 #' (atom-types,bond-types) '
+                                 '\n     '+str(typepattern)+'\n')
+
+        # ------------------ reporting progress (end) -------------------
+
+
+
+
+
+        for atombondtypes, abidslist in interactions_by_type.items():
+            # express atom & bond types in a tuple of the original string format
+            types_atoms  = [atomtypes_int2str[Iv] for Iv in atombondtypes[0]]
+            types_bonds  = [bondtypes_int2str[Ie] for Ie in atombondtypes[1]]
+            type_strings = types_atoms + types_bonds
+            # use string comparisons to check for a match with typepattern
+            if MatchesAll(type_strings, typepattern): #<-see "ttree_lex.py"
+                for abids in abidslist:
+
+                    # Re-order the atoms (and bonds) in a "canonical" way. 
+                    # Only add new interactions to the list after re-ordering 
+                    # them and checking that they have not been added earlier.
+                    # (...well not when using the same coefftype at least.
+                    #  This prevents the same triplet of atoms from 
+                    #  being used to calculate the bond-angle twice: 
+                    #  once for 1-2-3 and 3-2-1, for example.)
+                    abids = canonical_order(abids)
+                    redundant = False
+                    if abids in abids_to_coefftypes:
+                        coefftypes = abids_to_coefftypes[abids]
+                        if coefftype in coefftypes:
+                            redundant = True
+
+                    if not redundant:
+                        # (It's too bad python does not
+                        #  have an Ordered defaultdict)
+                        if coefftype in coefftype_to_atomids:
+                            coefftype_to_atomids[coefftype].append(abids[0])
+                        else:
+                            coefftype_to_atomids[coefftype]=[abids[0]]
+                        if abids in abids_to_coefftypes:
+                            abids_to_coefftypes[abids].append(coefftype)
+                        else:
+                            abids_to_coefftypes[abids] = [coefftype]
+                        count += 1
+
+    if report_progress:
+        sys.stderr.write('  (found '+
+                         str(count)+' non-redundant matches)\n')
+
+    return coefftype_to_atomids
+
+
+
+
+
+
+
+
+def GenInteractions_str(bond_pairs,
+                        g_bond_pattern,
+                        typepattern_to_coefftypes,
+                        canonical_order, #function to sort atoms and bonds
+                        atomids_str,
+                        atomtypes_str,
+                        bondids_str,
+                        bondtypes_str,
+                        report_progress = False): #print messages to sys.stderr?
+
+
+    assert(len(atomids_str) == len(atomtypes_str))
+    assert(len(bondids_str) == len(bondtypes_str))
+    # The atomids and atomtypes and bondtypes are strings.
+    # First we assign a unique integer id to each string.
+
+    atomids_str2int = {}
+    atomtypes_str2int = {}
+    atomtypes_int2str = []
+    atomtype_int = 0
+    for i in range(0, len(atomids_str)):
+        if atomids_str[i] in atomids_str2int:
+            raise InputError('Error: multiple atoms have the same id ('+
+                             str(atomids_str[i])+')')
+        atomids_str2int[atomids_str[i]] = i
+        #atomtypes_int = len(atomtypes_int)+1
+        if (not (atomtypes_str[i] in atomtypes_str2int)):
+            atomtypes_str2int[atomtypes_str[i]] = atomtype_int
+            atomtypes_int2str.append(atomtypes_str[i])
+            atomtype_int += 1
+        #atomtypes_int.append(atomtype_int)
+
+    bondids_str2int = {}
+    bondtypes_str2int = {}
+    bondtypes_int2str = []
+    bondtype_int = 0
+    for i in range(0, len(bondids_str)):
+        if bondids_str[i] in bondids_str2int:
+            raise InputError('Error: multiple bonds have the same id ('+
+                             str(bondids_str[i])+')')
+        bondids_str2int[bondids_str[i]] = i
+        #bondtype_int = len(bondtypes_int)+1
+        if (not (bondtypes_str[i] in bondtypes_str2int)):
+            bondtypes_str2int[bondtypes_str[i]] = bondtype_int
+            bondtypes_int2str.append(bondtypes_str[i])
+            bondtype_int += 1
+
+    # Now convert "bond_pairs" into the UGraph format
+    G_system = Ugraph()
+    for iv in range(0, len(atomtypes_str)):
+        G_system.AddVertex(iv, atomtypes_str2int[atomtypes_str[iv]])
+
+    for ie in range(0, len(bond_pairs)):
+        atomid1_str  = bond_pairs[ie][0]
+        atomid2_str  = bond_pairs[ie][1]
+        if (atomid1_str not in atomids_str2int):
+            raise InputError('Error in Bonds Section:\n'
+                             '  '+atomid1_str+' is not defined in Atoms section\n')
+        if (atomid2_str not in atomids_str2int):
+            raise InputError('Error in Bonds Section:\n'
+                             '  '+atomid2_str+' is not defined in Atoms section\n')
+        G_system.AddEdge(atomids_str2int[atomid1_str],
+                         atomids_str2int[atomid2_str],
+                         bondtypes_str2int[bondtypes_str[ie]])
+
+    coefftype_to_atomids_int = GenInteractions_int(G_system,
+                                                   g_bond_pattern,
+                                                   typepattern_to_coefftypes,
+                                                   canonical_order,
+                                                   atomtypes_int2str,
+                                                   bondtypes_int2str,
+                                                   report_progress)
+    coefftype_to_atomids_str = OrderedDict()
+    for coefftype, atomidss_int in coefftype_to_atomids_int.items():
+        if report_progress:
+            sys.stderr.write('    processing coefftype: '+str(coefftype)+'\n')
+        for atomids_int in atomidss_int:
+            if coefftype in coefftype_to_atomids_str:
+                coefftype_to_atomids_str[coefftype].append(
+                [atomids_str[iv] for iv in atomids_int])
+            else:
+                coefftype_to_atomids_str[coefftype] = \
+                [[atomids_str[iv] for iv in atomids_int]]
+        #gc.collect()
+
+    return coefftype_to_atomids_str
+
+
diff --git a/tools/moltemplate/src/nbody_fix_ttree_assignments.py b/tools/moltemplate/src/nbody_fix_ttree_assignments.py
new file mode 100755
index 0000000000..46f9efa337
--- /dev/null
+++ b/tools/moltemplate/src/nbody_fix_ttree_assignments.py
@@ -0,0 +1,149 @@
+#!/usr/bin/env python
+
+"""
+nbody_fix_ttree_assignments.py
+       
+This is an ugly little script which was not intended to be run by end users.
+
+Typical usage:
+
+nbody_fix_ttree_assignments.py "angles" new_Angles.template \
+  < ttree_assignments.txt > ttree_assigmnents_new.txt
+
+What it does:
+
+In this example, this program extracts the first column from 
+"new_Angles.template", and appends to it the first column from 
+the lines in ttree_assignments.txt containing "@angle:".
+Then it adds a second column which is just a sequence of integers
+counting upwards.
+Finally it inserts this 2-column text into the appropriate place in a 
+ttree_assignments.txt file, replacing the original @angle variables
+with the new ones (followed by the renumbered original).
+
+
+   AWK/GREP equivalent 
+This program is roughly equivalent to the following lines of awk/grep:
+
+awk 'BEGIN{i=-1} {if(substr($0,0,8)=="$/angle") i=NR; if (i==-1){print $0}}'\
+    < ttree_assignments.txt > ttree_assignments_new.txt
+
+awk '{print $1}' < new_Angles.template > Angles_column1.txt
+grep '$/angle:' ttree_assignments.txt | awk '{print $1}' >> Angles_column1.txt
+awk '{print $1 "  " NR}' <  Angles_column1.txt >> ttree_assignments_new.txt
+
+awk 'BEGIN{found=0;passed=0} {if(substr($0,0,8)=="$/angle") found=1; 
+                              else {if (found) {passed=1}} 
+                              if (passed) print $0}' \
+          < ttree_assignments.txt >> ttree_assignments_new.txt
+
+I wrote this python script (instead of using awk) just to handle quoted stings
+(and strings with other fancy characters and escape sequences).
+
+"""
+
+import sys
+from ttree_lex import SplitQuotedString, EscCharStrToChar, SafelyEncodeString, InputError
+
+g_program_name = __file__.split('/')[-1]
+
+try:
+    if (len(sys.argv) != 3):
+        raise InputError('Error running  \"'+g_program_name+'\"\n'
+                         '   Wrong number of arguments.\n'
+                         '   (This is likely a programmer error.\n'
+                         '    This script was not intended to be run by end users.)\n')
+
+    cat_name = sys.argv[1] 
+    f = open(sys.argv[2])
+    lines_generated = f.readlines()
+    f.close()
+
+    # Selections are simply lists of 2-tuples (pairs) 
+    #f = open('ttree_assignments.txt','r')
+    #lines_bindings = f.readlines()
+    #f.close()
+    lines_bindings = sys.stdin.readlines()
+
+    # Figure out which lines in the 'ttree_assignments.txt' file
+    # contain the variables of the type you are looking for.
+    # Make note of the relevant line numbers
+    i_preexisting_begin = -1
+    i_preexisting_end = -1
+    in_section = False
+    possible_cat_names = set(['$'+cat_name, '$/'+cat_name, '${'+cat_name, '${/'+cat_name])
+
+    preexisting_interaction_list = []
+    for i in range(0, len(lines_bindings)):
+        line = lines_bindings[i].strip()
+        tokens = SplitQuotedString(line)  #strip comments, handle quotes
+        if len(tokens) == 2:
+            before_colon = tokens[0].split(':')[0]
+            if before_colon in possible_cat_names:
+                if i_preexisting_begin == -1:
+                    i_preexisting_begin = i
+                    in_section = True
+            else:
+                if in_section:
+                    i_preexisting_end = i
+                in_section = False
+
+    if i_preexisting_end == -1:
+        i_preexisting_end = len(lines_bindings)
+
+    if i_preexisting_begin == -1:
+        for line in lines_bindings:
+            sys.stdout.write(line)
+    else:
+        # write out all the lines in the original file up until the point where
+        # the variables in the category we are looking for were encountered
+        for i in range(0, i_preexisting_begin):
+            sys.stdout.write(lines_bindings[i])
+
+    sys.stderr.write('  (adding new lines)\n')
+
+    # Now add some new lines (2-column format).
+    # As with any ttree_assignment.txt file:
+    #   The first column has our generated variable names
+    #   The second column has the counter assigned to that variable
+    new_counter = 1
+    for line_orig in lines_generated:
+        line = line_orig.strip()
+        if len(line) > 0:
+            tokens = SplitQuotedString(line)  #strip comments, handle quotes
+            sys.stdout.write(tokens[0]+'  '+str(new_counter)+'\n')
+            new_counter += 1
+
+    sys.stderr.write('  (adding pre-exisiting lines)\n')
+    if i_preexisting_begin != -1:
+        # Append the original pre-existing interactions of that type, but assign
+        # them to higher numbers.  (Hopefully this helps to make sure that these
+        # assignments will override any of the automatic/generated assignments.)
+        # As with any ttree_assignment.txt file:
+        #   The first column has our generated variable names
+        #   The second column has the counter assigned to that variable
+
+        #sys.stderr.write('  i_preexisting_begin='+
+        #                 str(i_preexisting_begin)+
+        #                 ' i_preexisting_end='+str(i_preexisting_end)+'\n')
+
+        for i in range(i_preexisting_begin, i_preexisting_end):
+            line = lines_bindings[i].strip()
+            tokens = SplitQuotedString(line)  #strip comments, handle quotes
+            if len(tokens) == 2:
+                sys.stdout.write(tokens[0]+'  '+str(new_counter)+'\n')
+                new_counter += 1
+
+        #sys.stderr.write('  (writing pre-exisiting lines)\n')
+
+        # write out all the lines in the original file after this point.
+        for i in range(i_preexisting_end, len(lines_bindings)):
+            sys.stdout.write(lines_bindings[i])
+
+    sys.exit(0)
+
+
+except (ValueError, InputError) as err:
+    sys.stderr.write('\n'+str(err)+'\n')
+    sys.exit(-1)
+
diff --git a/tools/moltemplate/src/nbody_graph_search.py b/tools/moltemplate/src/nbody_graph_search.py
new file mode 100755
index 0000000000..06f06b7d65
--- /dev/null
+++ b/tools/moltemplate/src/nbody_graph_search.py
@@ -0,0 +1,976 @@
+# Author: Andrew Jewett (jewett.aij at g mail)
+#         http://www.chem.ucsb.edu/~sheagroup
+# License: 3-clause BSD License  (See LICENSE.TXT)
+# Copyright (c) 2012, Regents of the University of California
+# All rights reserved.
+
+
+#__all__ = ['Ugraph', 'GraphMatcher', 'DFS', 'GenError', 'GraphError', 'Disconnected', 'NotUndirected']
+
+
+import sys
+import copy
+from operator import itemgetter
+
+
+class GenError(Exception):
+    """ 
+    An exception class containing string for error reporting.
+
+    """
+    def __init__(self, err_msg):
+        self.err_msg = err_msg
+    def __str__(self):
+        return self.err_msg
+    def __repr__(self):
+        return str(self)
+
+class GraphError(GenError):
+    """ 
+    An exception class containing a graph and a string for error reporting.
+
+    """
+    def __init__(self, g, err_msg):
+        GenError.__init__(self, err_msg)
+        self.g = g
+    def __str__(self):
+        g_str = str(g)
+        # If the string representation of the graph is too 
+        # large to fit in one screen, truncate it
+        g_str_lines = g_str.split('\n')
+        if (len(g_str_lines) > 12):
+            g_str_lines = g_str_lines[0:12] + [' ...(additional lines not shown)]']
+            g_str = '\n'.join(g_str_lines)
+        return 'Problem with graph:\n'+g_str+'\n'+self.err_msg
+    def __repr__(self):
+        return str(self)
+
+class Disconnected(GraphError):
+    def __init__(self, g, err_msg):
+        GraphError.__init__(self, g, err_msg)
+
+class NotUndirected(GraphError):
+    def __init__(self, g, err_msg):
+        GraphError.__init__(self, g, err_msg)
+
+
+
+class Edge(object):
+    __slots__=["start","stop","attr"]
+    def __init__(self, 
+                 iv_start, # edge starts here (index into vertex list)
+                 iv_stop,   # edge ends here (index into vertex list)
+                 attr=None): # edges have an optional type attribute
+        self.start = iv_start
+        self.stop  = iv_stop
+        self.attr = attr
+    def __str__(self):
+        return '('+str(self.start)+','+str(self.stop)+')'
+    def __repr__(self):
+        return str(self)
+
+
+class Vertex(object):
+    __slots__=["attr"]
+    def __init__(self, attr=None):
+        self.attr = attr
+
+
+
+
+class Dgraph(object):
+    """
+    This class is a minimal implementation of a directed graph.
+    Vertices and edges are accessed by integer index only (beginning at 0).
+    Multiple edges connecting the same pair of vertices are allowed.
+    (One would use the AddEdge() member function to accomplish this.)
+    Both vertices and edges have an optional "attr" attribute.
+
+    """
+
+    NULL = -1  # forbidden vertex id number (used several places)
+
+    def __init__(self, edgelist=None):
+        """ 
+        The constructor accepts an optional neighborlist argument.
+        This is a simple list of neighbors for every vertex in the graph
+        and it completely defines the topology of the graph.
+        (Vertex and edge attributes can be specified later.)
+
+        Alternatley, you can leave the neighborlist argument blank,
+        and build the graph one vertex at a time later
+        using the "AddVertex()" and "AddEdge()" commands.
+        (AddEdge() commands must be issued strictly after 
+         all vertices have been defined.)
+
+        """
+
+        if edgelist == None:
+            self.verts = []
+            self.edges = []
+            self.nv = 0 #integer keeps track of # of vertices = len(self.verts)
+            self.ne = 0 #integer keeps track of # of edges    = len(self.edges)
+            self.neighbors = [] # The adjacency list.
+
+        else:
+            # Parse the edge-list format:
+            iv_max = 0 # <-- what's the vertex with the maximum id number?
+            for i in range(0, len(edgelist)):
+                iv = edgelist[i][0]
+                jv = edgelist[i][1]
+                if ((iv < 0) or (jv < 0)):
+                    raise(GenError('Error in Dgraph.__init__: Negative vertex number pair encountered: ('+str(iv)+','+str(jv)+')'))
+                if iv > iv_max:
+                    iv_max = iv
+                if jv > iv_max:
+                    iv_max = jv
+
+            self.nv = iv_max+1
+            self.verts = [Vertex() for iv in range(0, self.nv)]
+            self.edges = []
+            self.ne = 0
+            self.neighbors = [[] for iv in range(0, self.nv)]
+
+            for i in range(0, len(edgelist)):
+                iv = edgelist[i][0]
+                jv = edgelist[i][1]
+                self.neighbors[iv].append(self.ne)
+                self.edges.append(Edge(iv, jv))
+                self.ne += 1
+            assert(self.ne == len(self.edges))
+
+            self.SortNeighborLists()
+
+
+    def AddVertex(self, iv=-1, attr=None):
+        """ 
+        Add a vertex to the graph.
+        (Edges connected to this vertex must be added later using "AddEdge()"
+         All vertices should be added before "AddEdge()" is ever invoked.)
+
+        Optional "attr" argument allows you to set the attribute of this vertex.
+        (for example, in a molecule this might correspond to the type of atom
+         in the molecule).
+
+        Optional "iv" argument allows you to specify the index of that vertex.
+        Vertices can be added in any order, but thei vertex id numbers
+        should eventually fill the range from 0 to self.nv-1.
+
+        """
+        if iv == -1: # if iv unspecified, put the vertex at the end of the list
+            iv = self.nv
+
+        if iv < self.nv:
+            self.verts[iv].attr = attr
+        else:
+            # In case there is a gap between iv and nv, fill it with blanks
+            self.verts +=        ([Vertex()] * ((1 + iv) - self.nv))
+            self.neighbors += ([[]] * ((1 + iv) - self.nv))
+            self.verts[iv].attr = attr
+            self.nv = iv+1
+            assert(self.nv == len(self.verts))
+            assert(self.nv == len(self.neighbors))
+
+
+    def AddEdge(self, iv, jv, attr=None, remove_duplicates=False):
+        """
+        Add an edge to graph connecting vertex iv to jv.
+        (both are integers from 0 to self.nv-1)
+        This function must not be called until all vertices have been added.
+        If the edge is already present (and remove_duplicates==True),
+        no new edge will be added.
+
+        """
+        if remove_duplicates:
+            for je in self.neighbors[iv]:
+                if jv == self.edges[je].stop:
+                    return  # In that case, do nothing, the edge is already present
+        self.edges.append(Edge(iv, jv, attr))
+        self.neighbors[iv].append(self.ne)
+        self.ne += 1
+        assert(self.ne == len(self.edges))
+
+
+    def ReorderVerts(self, vpermutation, invert=False):
+        """
+        This function allows the user to re-order (relabel) the vertices
+        in a graph, making the necessary changes to the 
+        self.verts, self.edges, and self.neighbors lists.
+        By default (invert=False).  The vpermutation is a list 
+        from 1 to self.nv which is interpreted this way:
+            iv = vpermutation[iv_orig]
+        where "iv" and "iv_orig" are the vertex id numbers before 
+        and after the mapping (which also corresponds to its 
+        position in the self.verts and self.neighbors arrays).
+
+        """
+        assert(len(self.verts) == self.nv)
+        assert(len(self.edges) == self.ne)
+        assert(len(vpermutation) == self.nv)
+
+        if (invert):
+            vperm = [-1 for iv in vpermutation]
+            for iv in range(0, self.nv):
+                vperm[ vpermutation[iv] ] = iv
+        else:
+            vperm = vpermutation
+
+        orig_verts = [vert for vert in self.verts]
+        for iv_old in range(0, self.nv):
+            iv = vperm[iv_old]
+            self.verts[iv] = orig_verts[iv_old]
+            
+        for ie in range(0, self.ne):
+            self.edges[ie].start = vperm[self.edges[ie].start]
+            self.edges[ie].stop  = vperm[self.edges[ie].stop]
+
+        orig_neighbors = [nlist for nlist in self.neighbors]
+        # self.neighbors is a 2-d array.
+        # We need to re-sort "self.neighbors" because the first index is 
+        # a vertex id number, and these id numbers have been permuted. 
+        # However, there's no need to sort the contents of each sub-array 
+        # (self.neighbors[iv]), because these are edge id numbers (indices into
+        # the self.edges[] array). These edge index numbers are never altered.
+        # (However the entries stored in self.edges were modified earlier.)
+        for iv_old in range(0, self.nv):
+            iv = vperm[iv_old]
+            self.neighbors[iv] = orig_neighbors[iv_old]
+
+        # Optional:
+        self.SortNeighborLists()
+
+
+    def ReorderEdges(self, epermutation, invert=False):
+        """
+        This function allows the user to re-order (relabel) the 
+        edges in a graph, making the necessary changes to the 
+        self.edges and self.neighbors lists.
+        By default (invert=False).  The epermutation is a list 
+        from 1 to self.ne which is interpreted this way:
+            ie = epermutation[ie_orig]
+        where "ie" and "ie_orig" are the edge id numbers before 
+        and after the mapping (which also corresponds to that edge's
+        position in the self.edges array).
+            (Minor detail: Recall that in this code, Ugraphs
+        are implemented by placing two (directed) edges between each pair of 
+        connected, adjacent vertices, which point back-and-forth between them.
+        Consequently the list of edges in self.edges is often typically
+        twice as large you might expect.)
+
+        """
+        assert(len(self.verts) == self.nv)
+        assert(len(self.edges) == self.ne)
+        assert(len(epermutation) == self.ne)
+
+        if (invert):
+            eperm = [-1 for ie in epermutation]
+            for ie in range(0, self.ne):
+                eperm[ epermutation[ie] ] = ie
+        else:
+            eperm = epermutation
+
+        orig_edges = [edge for edge in self.edges]
+        for ie_old in range(0, self.ne): 
+            ie = eperm[ie_old]
+            self.edges[ie] = orig_edges[ie_old]
+
+        for iv in range(0, self.nv):
+            for j in range(0, len(self.neighbors[iv])):
+                je_old = self.neighbors[iv][j]
+                self.neighbors[iv][j] = eperm[je_old]
+
+    def SortNeighborLists(self):
+        assert(self.nv == len(self.neighbors))
+        for iv in range(0, self.nv):
+            #Back when self.neighbors was just a 2-dimensional list of 
+            #vertex id numbers, then the following line would have worked:
+            #  self.neighbors[iv].sort()
+
+            # ugly python code alert:
+            #Unfortunately, we had to change the format of self.neighbors. Now
+            #it is a list of indices into the self.edges array ("ie" numbers).
+            #We want to sort the "ie" numbers by the vertices they point to.
+            #self.edge[ie].start should point to the current vertex (hopefully).
+            #self.edge[ie].stop should point to the vertex it's attached to.
+            #So we want to sort the ie's in self.neighbors by self.edge[ie].stop
+            #Create a temporary array of 2-tuples (ie, jv)
+            nlist = [(ie, self.edges[ie].stop)
+                     for ie in self.neighbors[iv]]
+            self.neighbors[iv] = [ie for ie,jv in sorted(nlist, 
+                                                         key=itemgetter(1))]
+
+    def FindEdge(self, istart, istop):
+        """
+        A simple function looks up the edge id number 
+        corresponding to an edge connecting vertex istart to istop.
+        If not present returns Dgraph.NULL.
+
+        """
+        iv = istart
+        for je in self.neighbors[iv]:
+            jv = self.edges[je].stop
+            if jv == istop:
+                return je
+        return Dgraph.NULL
+
+    def GetVert(self, iv):
+        return self.verts[iv]
+
+    def GetEdge(self, ie):
+        return self.edges[ie]
+
+    def GetNumVerts(self):
+        return self.nv
+
+    def GetNumEdges(self):
+        return self.ne
+
+    # Commenting out.  I think it's clearer to use python's deepcopy instead
+    #def makecopy(self):
+    #    new_copy = Ugraph()
+    #    new_copy.verts = [vertex for vertex in self.verts]
+    #    new_copy.edges = [  edge for edge   in self.edges]
+    #    new_copy.neighbors = [nlist for nlist in self.neighbors]
+    #    new_copy.nv = self.nv
+    #    new_copy.ne = self.ne
+    #    return new_copy
+
+
+    def __str__(self):
+        # Print the graph as a list of neighbor-lists.
+        # (Note: This is the same format as the first argument to __init__().
+        #        The Vertex.attr and Edge.attr attributes are not printed.)
+        l = ['([']
+        for iv in range(0, self.nv):
+            l.append('[')
+            for j in range(0, len(self.neighbors[iv])):
+                je = self.neighbors[iv][j]
+                jv = self.edges[je].stop
+                l.append(str(jv))
+                if j < len(self.neighbors[iv])-1:
+                    l.append(', ')
+                else:
+                    l.append(']')
+            if iv < self.nv-1:
+                l.append(',\n  ')
+            else:
+                l.append(']')
+        l.append(',\n [')
+        for ie in range(0, self.ne):
+            l.append(str(self.edges[ie]))
+            if ie < self.ne-1:
+                l.append(', ')
+            else:
+                l.append('])\n')
+        return ''.join(l)
+
+    def __repr__(self):
+        return str(self)
+
+
+
+
+
+
+class Ugraph(Dgraph):
+    """
+    This class is a minimal implementation of an undirected graph.
+    Vertices and edges are accessed by integer index only (beginning at 0).
+    Multiple edges connecting the same pair of vertices are allowed.
+    (One would use the AddEdge() member function to accomplish this.)
+    Both vertices and edges have an optional "attr" attribute.
+
+        Undirected graphs (Ugraphs) are represented internally as 
+        directed graphs.  This means that for every edge in the Ugraph, 
+        connecting vertex 2 to 3, for example, two edges are stored 
+        internally, (2 -> 3,   and   3 -> 2), 
+        Edges which begin and end at the same vertex are stored only once.)
+
+    """
+
+    def __init__(self, edgelist=None):
+        Dgraph.__init__(self, edgelist)
+
+        # Now add the extra edges which point in the reverse direction.
+        neu = self.ne
+        ned = self.ne
+        for ieu in range(0, self.ne):
+            iv   = self.edges[ieu].start
+            jv   = self.edges[ieu].stop
+            if iv != jv: 
+                ned += 1
+
+        self.ieu_to_ied = [Dgraph.NULL for ieu in range(0, neu)]
+        self.ied_to_ieu = [Dgraph.NULL for ied in range(0, ned)]
+
+        ied_redundant = neu
+        for ie in range(0, neu):
+            iv   = self.edges[ie].start
+            jv   = self.edges[ie].stop
+            attr = self.edges[ie].attr
+            self.ieu_to_ied[ie] = ie
+            self.ied_to_ieu[ie] = ie
+
+            if iv != jv: 
+               # Then create another edge which points in the reverse direction
+                Dgraph.AddEdge(self, jv, iv, attr) # <--this increments self.ne
+                self.ied_to_ieu[ied_redundant] = ie
+                ied_redundant += 1
+
+        self.neu = neu
+        assert(self.ne == ned)
+
+
+    def AddEdge(self, iv, jv, attr=None, remove_duplicates=False):
+        """
+        Add an edge to an undirected graph connecting vertices iv and jv.
+        If the edge is already present (and remove_duplicates==True),
+        no new edge will be added.
+
+        Note: Undirected Ugraphs are implemented by creating two separate 
+              digraph edges that conect iv->jv  and jv->iv.
+
+        """
+
+        self.ieu_to_ied.append( len(self.edges) )
+        Dgraph.AddEdge(self, iv, jv, attr, remove_duplicates)
+        self.ied_to_ieu.append( self.neu )
+        if jv != iv:
+            Dgraph.AddEdge(self, jv, iv, attr, remove_duplicates)
+            self.ied_to_ieu.append( self.neu )
+        self.neu += 1
+
+        assert(len(self.ieu_to_ied) == self.neu)
+        assert(len(self.ied_to_ieu) == len(self.edges))
+
+
+
+    def ReorderEdges(self, epermutation, invert=False):
+        Dgraph.ReorderEdges(self, epermutation, invert)
+
+        # Now update the 
+        # self.ieu_to_ied and 
+        # self.ied_to_ieu lookup tables:
+
+        if (invert): # (first invert the permutation if necessary)
+            eperm = [-1 for ie in epermutation]
+            for ie in range(0, self.ne):
+                eperm[ epermutation[ie] ] = ie
+        else:
+            eperm = epermutation
+        #epermutation.reverse()
+
+        ieu_to_ied_orig = [ied for ied in self.ieu_to_ied]
+        ied_to_ieu_orig = [ieu for ieu in self.ied_to_ieu]
+
+        for ieu in range(0, self.neu):
+            ied_old = ieu_to_ied_orig[ieu] 
+            ied     = eperm[ied_old]
+            self.ieu_to_ied[ieu] = ied
+        for ied_old in range(0, self.ne):
+            ieu = ied_to_ieu_orig[ied_old]
+            ied = eperm[ied_old]
+            self.ied_to_ieu[ied] = ieu
+
+        eperm = epermutation
+
+
+    def LookupDirectedEdgeIdx(self, ieu):
+        return self.ieu_to_ied[ieu]
+
+
+    def LookupUndirectedEdgeIdx(self, ied):
+        return self.ied_to_ieu[ied]
+
+    #def GetVert(self, iv):    <-- (inherited from parent)
+    #    return self.verts[iv]
+
+    def GetEdge(self, ieu):
+        ied = self.ieu_to_ied[ieu]
+        return self.edges[ied]
+
+    #def GetNumVerts(self):    <-- (inherited from parent)
+    #    return self.nv
+
+    def GetNumEdges(self):
+        return self.neu
+
+    def FindEdge(self, istart, istop):
+        """
+        A simple function looks up the (undirected) edge id number 
+        corresponding to an edge connecting vertices istart and istop.
+        If not present returns Dgraph.NULL.
+
+        To find the corresponding entry in the self.edges[] list, 
+        you can either:
+            use the LookupDirectedEdge() lookup function
+             or
+            you can use the parent-class' version of this function
+            Dgraph.FindEdge(self, istart, istop) which returns 
+            this number by default.
+
+        """
+        ied = Dgraph.FindEdge(self, istart, istop)
+        ieu = self.LookupUndirectedEdgeIdx(ied)
+        return ieu
+
+
+    def CalcEdgeLookupTable(self):
+        """ 
+        COMMENT: THIS NEXT FUNCTION IS PROBABLY NOT NECESSARY AND MIGHT BE
+                 REMOVED AT A LATER TIME WHEN I FIGURE OUT A BETTER WAY.
+
+        Because undirected graphs (Ugraphs) are implemented as directed graphs
+        (Dgraphs) with redundant edges, they may have some extra edges which 
+        the user never explicitly asked for.  
+        There is some confusion about whether the i'th edge refers to
+        the i'th undirected edge that the user explicitly added, or 
+        the i'th directed edge which is stored internally.
+
+           (The number of directed edges is usually twice the number of
+           edges that the user asked for.  But not always, because edges
+           wich start and end at the same vertex are only represented once.)
+
+        This function calculates lookup tables to translate between 
+        the two edge numbering systems:
+
+        self.ieu_to_ied[ieu] returns a directed edge id number,
+                             (which is an index into the self.edges list)
+                             corresponding to the ieu'th undirected edge
+                             which was explicitly added by the caller.
+                                   
+        self.ied_to_ieu[ied] takes a directed edge id number (ied,
+                             an index into the self.edges list)
+                             and returns the undirected edge number,
+                             which is allways <= ied
+
+        """        
+
+        self.ieu_to_ied = []
+        self.ied_to_ieu = [Ugraph.NULL for ied in range(0, self.ne)]
+        for ied in range(0, self.ne):
+            iv = self.edges[ied].start
+            jv = self.edges[ied].stop
+            ieu = len(self.ieu_to_ied)
+            self.ied_to_ieu[ied] = ieu
+            if iv <= jv:
+                self.ieu_to_ied.append(ied)
+
+
+
+
+def SortVertsByDegree(g):
+    vert_numneighbors = [(iv, len(g.neighbors[iv])) for iv in range(0, g.nv)]
+    vert_numneighbors.sort(key=itemgetter(1))
+    order = [vert_numneighbors[iv][0] for iv in range(0, g.nv)]
+    g.ReorderVerts(order, invert=True)
+
+
+
+class DFS(object):
+    """
+    This class contains a member function (Order()) calculates the order
+    of vertices visited in a depth-first-search over a connected graph.
+
+    """
+
+    def __init__(self, g):
+        self.g = g
+        self.sv = 0 #integer sv keeps track of how many vertices visited so far
+        self.se = 0 #integer se keeps track of how many edges visited so far
+        self.vvisited=[False for iv in range(0, self.g.nv)] # verts visited
+        self.vorder =[Dgraph.NULL for iv in range(0, self.g.nv)] #search order
+        self.evisited=[False for ie in range(0, self.g.ne)] # edges visited
+        self.eorder =[Dgraph.NULL for ie in range(0, self.g.ne)] #search order
+
+    def Reset(self):
+        self.sv = 0
+        self.se = 0
+        for iv in range(0, self.g.nv):
+            self.vvisited[iv] = False
+            self.vorder[iv]   = Dgraph.NULL
+        for ie in range(0, self.g.ne):
+            self.evisited[ie] = False
+            self.eorder[ie]   = Dgraph.NULL
+
+    def Order(self, starting_node=0):
+        """
+        VisitOrder(starting_node)
+        generates a list of integers from 0 to self.g.nv-1 (=#vertices minus 1)
+        which represents the order in which the vertices would be visited
+        during a Depth-First-Search.
+
+        The first vertex visited is specified by the "starting_node" argument
+        (an integer (from 0 to g.nv-1)).
+
+        """
+        self.Reset()
+        # The first vertex to be visited should be the starting_node
+        self.vorder[0] = starting_node
+        self.vvisited[starting_node] = True
+        self.sv = 1
+        self._Order(starting_node)
+        if self.sv != self.g.nv:
+            raise(Disconnected(self.g, "Error(Order): "+
+                               "The input graph is not connected."))
+        assert(self.se == self.g.ne)
+        return ([iv for iv in self.vorder], [ie for ie in self.eorder])
+        #return self.order
+
+    def _Order(self, iv):
+        """
+        _Order() is a recursive function which carries out a
+        Depth-First-Search over the graph "self.g", starting with vertex iv.
+
+        """
+        for je in self.g.neighbors[iv]:
+            jv = self.g.edges[je].stop
+            if not self.evisited[je]:
+                self.eorder[self.se] = je
+                self.se += 1
+                self.evisited[je] = True
+                if not self.vvisited[jv]:
+                    self.vorder[self.sv] = jv
+                    self.sv += 1
+                    self.vvisited[jv] = True
+                    self._Order(jv)
+
+    def IsConnected(self):
+        self.Reset()
+        self._Order(0)
+        return (self.sv == self.g.nv)
+
+    def IsCyclic(self):
+        """
+        IsCyclic() returns True if the graph is cyclic (and connected).
+        (An exception is raised on disconnected graphs.)
+        This function quits early as soon as a cycle is found.
+
+        """
+        self.Reset()
+        if (type(self.g) is Ugraph):
+            is_cyclic = self._IsCyclicUgraph(0, Dgraph.NULL)
+        else:
+            is_cyclic = self._IsCyclic(0)
+        if ((self.sv != self.g.nv) and (not is_cyclic)):
+            raise(Disconnected(self.g, "Error(IsCyclic): "+
+                               "The input graph is not connected."))
+        return is_cyclic
+
+    def _IsCyclicUgraph(self, iv, ivprev):
+        """
+        _IsCyclicUgraph() is a recursive function which carries out a 
+        Depth-First-Search over the graph "self.g" to determine whether the
+        graph is cyclic.  This function works on undirected graphs (Ugraphs).
+
+        Indirected graphs (Ugraphs) are a special case.
+        Ugraphs are implemented by using two (redundant) forward/backward edges
+        connecting each pair of adjacent vertices.  This creates trivial loops.
+        This version of _IsCyclicUgraph() only counts loops between more 
+        distantly connected vertices.
+
+        """
+        self.sv += 1
+        self.vvisited[iv] = True
+        for je in self.g.neighbors[iv]:
+            jv = self.g.edges[je].stop
+            if self.vvisited[jv]:
+                if jv != ivprev:
+                    return True
+            elif self._IsCyclicUgraph(jv, iv):
+                return True
+
+        return False
+
+
+    def _IsCyclic(self, iv):
+        """
+        _IsCyclic() is a recursive function which carries out a 
+        Depth-First-Search over the graph "self.g" to determine whether 
+        the graph is cyclic.
+        This function works on directed graphs.
+
+        """
+        self.sv += 1
+        self.vvisited[iv] = True
+        for je in self.g.neighbors[iv]:
+            jv = self.g.edges[je].stop
+            if self.vvisited[jv]:
+                return True
+            elif self._IsCyclic(jv):
+                return True
+
+        return False
+
+
+
+class GraphMatcher(object):
+    """
+    This class is a variant of the VF2 algorithm for searching 
+    for small connected subgraphs (g) within a larger graph (G).
+    GraphMatcher works on directed or underected graphs (Dgraph or Ugraph).
+    This particular version is better optimized for detecting subgraph 
+    isomorphisms between two graphs of highly unequal size.  It should be 
+    faster in these situations because, the computation required for 
+    each step is independent of the number of vertices in the larger graph
+    In the original VF2 algorithm, the computation time for each step 
+    is proportional to the number of vertices in the larger graph.
+    (The distinction matters when one graph is much smaller than the other.)
+
+    Limitations: At the moment, the matching process uses a simple
+    depth-first-search to search the vertices of the small graph "g".
+    Hence this approach fails when the smaller graph g is disconnected.
+    (but it can probably be fixed by picking a different algorithm to search
+     the small graph).
+
+    """
+
+    def __init__(self,
+                 G,  # The "big" graph 
+                 g): # The little graph (number of vertices in g must be <= G)
+
+        self.G = G
+        self.g = copy.deepcopy(g)
+
+        if (type(self.G) is Ugraph):
+            assert(type(self.g) is Ugraph)
+        #    self.G.CalcEdgeLookupTable() <-- not needed anymore
+
+        self.sv = 0
+        self.se = 0
+        self.voccupiedG = [False for iv in range(0, G.nv)]
+        self.eoccupiedG = [False for ie in range(0, G.ne)]
+        self.G_is_too_small = False
+        if ((g.nv > G.nv) or
+            (g.ne > G.ne)):
+            self.G_is_too_small = True
+            #raise GenErr('Error: The first argument of GraphMatcher(G,g),\n'+
+            #             '       must be at least as large as the second.')
+
+        
+        # The list self.iv_to_Iv is the mapping between the graph vertices.
+        # Iv is an index into the large graph's list of vertices.
+        # iv is an index into the small graph's list of vertices.
+        # The mapping is stored in the iv_to_Iv list.
+        self.iv_to_Iv = [Dgraph.NULL for Iv in range(0, self.g.nv)]
+        self.ie_to_Ie = [Dgraph.NULL for Ie in range(0, self.g.ne)]
+        #  (This used to be called "core_2" in the VF2 algorithm)
+
+        # Due to the large number of recursion limit
+        self.old_recursion_limit = sys.getrecursionlimit()
+        expected_max_recursion = self.g.nv
+
+        if self.old_recursion_limit < 1.5 * expected_max_recursion:
+            # Give some breathing room.
+            sys.setrecursionlimit(int(1.5 * expected_max_recursion))
+
+        subgraph_searcher = DFS(self.g)
+        # Perform a Depth-First-Search on the small graph.
+        self.vorder_g, self.eorder_g = subgraph_searcher.Order()
+        # Then re-order the vertices and edgers to 
+        # match the order they were visited.
+
+        # Note on permutation order:
+        # (The DFS.Order() function returns the permutation in this format
+        #       old_index[ new_index ] 
+        #  where new_index is the DFS iteration when the vertex/edge was visited
+        #    and old_index is the original vertex/edge order.
+        #  However the ReorderVerts() and ReorderEdges() functions expect
+        #  the permutation to have the opposite order: new_index[ old_index ]
+        #  Hence we set "invert=True", when we invoke these functions.)
+        self.g.ReorderVerts(self.vorder_g, invert=True)
+        self.g.ReorderEdges(self.eorder_g, invert=True)
+
+        # Initialize state
+        self.Reset()
+
+
+    def Reset(self):
+        """Reinitializes the state of the match-search algorithm.
+
+        """
+        for iv in range(0, self.g.nv):
+            self.iv_to_Iv[iv] = Dgraph.NULL
+        for ie in range(0, self.g.ne):
+            self.ie_to_Ie[ie] = Dgraph.NULL
+        for Iv in range(0, self.G.nv):
+            self.voccupiedG[Iv] = False
+        for Ie in range(0, self.G.ne):
+            self.eoccupiedG[Ie] = False
+
+        self.se = 0
+        self.sv = 0
+
+        # OPTIONAL: First, do a partial sort for the vertices in the graphs
+        # based on number of edges emanating from each vertex.
+        # (This is probably unnecessary for small subgraphs.)
+        #SortVertsByDegree(self.g)
+
+
+
+    def Matches(self):
+        """
+        Iterator over all matches between G and g.
+        Each "match" corresponds to a subgraph of G which is isomorphic to g.
+        Matches is formatted as a 2-tuple of lists:
+           (list of vertex ids from G, list of edge ids from G)
+        The vertex ids in the list are a subset of the integers from 0 to G.nv.
+        The edge   ids in the list are a subset of the integers from 0 to G.ne.
+
+        (The corresponding vertices and edges from g are indicated by the order)
+
+        """
+
+        self.Reset()
+        if self.G_is_too_small:
+            # Then there are fewer verts and edges in G than in g. 
+            # Thus it is impossible for a subgraph of G to be isomorphic to g.
+            return # return no matches
+
+        for Iv in range(0, self.G.nv):
+
+            # match vertex Iv from G with vertex 0 from graph g
+            self.iv_to_Iv[0] = Iv
+            self.voccupiedG[Iv] = True
+
+            # Implementation:
+            # In this loop we begin the search process 
+            # starting with a different vertex (Iv) from big graph G,
+            # and matching it with the first vertex (iv=0) from small graph g.
+            # In this way the match "begins" from vertex Iv in G.
+            #
+            # Any matches found which begin from vertex Iv are distinct
+            # from matches beginning from any other vertex in G.
+            # Looping over all Iv in G is necessary and sufficient
+            # to insure that all possible subgraphs of G 
+            # (which are isomorphic to g) are considered.
+
+            self.sv = 1 # we have matched one vertex already
+            self.se = 0 # we haven't matched any edges yet
+            for match in self.Match():
+                yield match
+            self.voccupiedG[Iv] = False
+
+    def Match(self):
+
+        # self.se represents how many vertices have been matched so far.
+        # We are done searching if all of the edges from 0 to self.se-1 
+        # from graph g have been selected (matched with edges from graph G).
+        if self.se == self.g.ne:
+            # Note: This also gaurantees that all vertices have been visited.
+            assert(self.sv == self.g.nv)
+            yield self.ReformatMatch()
+
+        else:
+            # VF2-style recursive loop:
+
+            # We know the next edge to be matched is connected to at least
+            # one previously visited vertex from g which has already been
+            # been added to the the current match-in-progress.
+            iv = self.g.edges[self.se].start
+            Iv = self.iv_to_Iv[iv]
+            assert(iv < self.sv) # <-- check to verify this is so
+
+            # The other vertex may or may not have been visited (matched) yet.
+            iv_neighbor   = self.g.edges[self.se].stop 
+
+            # Two cases:
+            # Case 1: edge self.se points to a previously visited vertex from g
+            #         This means we have a loop.
+            if iv_neighbor < self.sv: 
+                # In that case, then the corresponding edge in G must 
+                # connect the corresponding pair of vertices from G.
+                # (Which we know have already been assigned to vertices in g 
+                #  because both iv and iv_neighbor are < self.sv)
+                Iv_neighbor = self.iv_to_Iv[iv_neighbor]
+                # Loop over all of the edges in G which connect this pair
+                # of vertices (Iv --> Iv_neighbor)
+                for Je in self.G.neighbors[Iv]:
+                    Jv = self.G.edges[Je].stop
+                    if ((Jv == Iv_neighbor) and 
+                        (not self.eoccupiedG[Je])):
+
+                        # Match edge Je from big   graph G with
+                        #  edge self.se from small graph g
+                        self.ie_to_Ie[self.se] = Je
+                        self.se += 1
+                        self.eoccupiedG[Je] = True
+                        for match in self.Match():
+                            yield match
+                        self.eoccupiedG[Je] = False
+                        self.se -= 1
+                        self.ie_to_Ie[self.se] = Dgraph.NULL
+
+            # Case 2:
+            else: # this would mean that iv_neighbor >= self.sv 
+
+                # If iv_neighbor>=self.sv, then this edge points to to a vertex
+                # in g which has not yet been paired with a vertex from G.
+
+                # Loop over all of the edges in G which connect vertex 
+                # Iv from G to new (unvisited) vertices in G
+                for Je in self.G.neighbors[Iv]:
+                    Jv = self.G.edges[Je].stop
+                    if (not self.voccupiedG[Jv]):
+
+                        assert(not self.eoccupiedG[Je])
+                        # Match both edge Je with je 
+                        #      AND vertex Jv with jv
+                        self.ie_to_Ie[self.se] = Je
+                        self.se += 1
+                        self.eoccupiedG[Je] = True
+                        self.iv_to_Iv[self.sv] = Jv
+                        self.sv += 1
+                        self.voccupiedG[Jv] = True
+                        # Then continue the recursion
+                        for match in self.Match():
+                            yield match
+                        self.voccupiedG[Jv] = False
+                        self.sv -= 1
+                        self.iv_to_Iv[self.sv] = Dgraph.NULL
+                        self.eoccupiedG[Je] = False
+                        self.se -= 1
+                        self.ie_to_Ie[self.se] = Dgraph.NULL
+
+    def ReformatMatch(self):
+        #   (This is because we are assuming g is connected. 
+        #    IT should not have any orphanned vertices.)
+        # Now return the match:
+        #
+        # There are different ways of doing this
+        # version 1:
+        #match = (self.iv_to_Iv, self.ie_to_Ie) <-return a pointer to array
+        # version 2:
+        #match = ([Iv for Iv in self.iv_to_Iv], <-return a copy of the array
+        #         [Ie for Ie in self.ie_to_Ie])
+        # version 3:
+        #   Recall that the vertices and edges and g have been re-ordered,
+        #   so sort the list of Iv indices in the order they would be
+        #   matched with the original vertices from the original graph g:
+        #match = ([self.iv_to_Iv[self.vorder_g[iv]] 
+        #          for iv in range(0,self.g.nv)],
+        #         [self.ie_to_Ie[self.eorder_g[ie]] 
+        #          for ie in range(0,self.g.ne)])
+        # version 4: Similar to version 3 above, but we also translate
+        #            the directed edge id list into a shorter undirected
+        #            edge id list.
+        match_verts = [self.iv_to_Iv[self.vorder_g[iv]] 
+                       for iv in range(0,self.g.nv)]
+
+        if type(self.g) is Dgraph:
+            match_edges = [self.ie_to_Ie[self.eorder_g[ie]] 
+                           for ie in range(0, self.g.ne)]
+        else:
+            #assert(atype(self.g) is Ugraph)
+            match_edges = [Dgraph.NULL for ieu in range(0, self.g.neu)]
+            
+            for ie in range(0, self.g.ne):
+                iv = self.g.edges[ie].start
+                jv = self.g.edges[ie].stop
+                if iv <= jv:  # <-- avoid duplicating edges (iv,jv) and (jv,iv)
+                    ieu = self.g.LookupUndirectedEdgeIdx(ie)
+                    Ie  = self.ie_to_Ie[ie]
+                    Ieu = self.G.LookupUndirectedEdgeIdx(Ie)
+                    match_edges[ieu] = Ieu
+    
+        return (tuple(match_verts), tuple(match_edges))
diff --git a/tools/moltemplate/src/nbody_reorder_atoms.py b/tools/moltemplate/src/nbody_reorder_atoms.py
new file mode 100755
index 0000000000..f2027bd09b
--- /dev/null
+++ b/tools/moltemplate/src/nbody_reorder_atoms.py
@@ -0,0 +1,74 @@
+#!/usr/bin/env python
+
+"""
+   Reorder the atoms in the Angles section of a data file to make sure that 
+   atoms have a "canonical order" (for example the first atom has a lower
+   id than the last atom, for angle and dihedral interactions.
+   (This helps us detect potential problems like dupicate Angle interactions.)
+
+"""
+
+import sys
+from operator import itemgetter
+
+g_program_name = __file__.split('/')[-1]
+
+in_stream = sys.stdin
+
+
+section_name = ''
+if len(sys.argv) == 3:
+    section_name = sys.argv[1]
+    module_name = sys.argv[2].rstrip('.py')
+else:
+    sys.stderr.write('Usage Example:\n\n'
+                     '      '+g_program_name+' Angles nbody_angles.py < angles.txt > new_angles.txt\n\n'
+                     '      In this example \"angles.txt\" contains only the \"Angles\" section of\n'
+                     '      a LAMMPS DATA file.  (Either a text-editor, or the \n'
+                     '      \"extract_lammps_data.py\" script can be used to select a section from\n'
+                     '      a LAMMPS DATA file\n\n'
+                     'Error('+g_program_name+'): expected exactly one argument:\n'
+                     '       \"Angles\",  \"Dihedrals\", or \"Impropers\"\n')
+    exit(-1)
+
+# Ordering rules are defined in a seperate module named
+# nbody_angles.py, nbody_dihedrals.py, nbody_impropers.py
+# Load that now.
+
+g = __import__(module_name)  #defines g.bond_pattern, g.canonical_order
+
+# This module defines the graph representing the bond pattern for this type
+# of interaction.  (The number of vertices and edges for the graph corresponds
+# to the number of atoms and bonds in this type of interaction.)
+natoms = g.bond_pattern.GetNumVerts()
+nbonds = g.bond_pattern.GetNumEdges()
+
+
+for line_orig in in_stream:
+    line = line_orig.rstrip('\n')
+    comment = ''
+    if '#' in line_orig:
+        ic = line.find('#')
+        line = line_orig[:ic]
+        comment = ' '+line_orig[ic:].rstrip('\n')
+
+    tokens = line.strip().split()
+    swapped = False
+    if len(tokens) == 2+natoms:
+        all_integers = True
+        abids_l = [[0 for i in range(0, natoms)],
+                   [0 for i in range(0, nbonds)]]
+        for i in range(0, natoms):
+            if not tokens[2+i].isdigit():
+                all_integers = False
+        if all_integers:
+            for i in range(0, natoms):
+                abids_l[0][i] = int(tokens[2+i])
+        else:
+            for i in range(0, natoms):
+                abids_l[0][i] = tokens[2+i]
+        abids = g.canonical_order( (tuple(abids_l[0]), tuple(abids_l[1])) )
+        for i in range(0, natoms):
+            tokens[2+i] = str(abids[0][i])
+
+    sys.stdout.write(' '.join(tokens)+comment+'\n')
diff --git a/tools/moltemplate/src/oplsaa_moltemplate.py b/tools/moltemplate/src/oplsaa_moltemplate.py
new file mode 100755
index 0000000000..e8884c9502
--- /dev/null
+++ b/tools/moltemplate/src/oplsaa_moltemplate.py
@@ -0,0 +1,411 @@
+#! /usr/bin/env python
+#
+# The purpose of this script is to create a moltemplate lt file for the oplsaa.
+# forcefield.  This will assist researchers in building complex simulations using
+# this OPLS-UA and the OPLS-AA forcefields.
+
+__author__="Jason Lambert"
+# (some additional corrections by Miguel Gonzalez and Andrew Jewett)
+__version__="0.18"
+
+import sys
+import os
+from operator import itemgetter
+
+g_program_name    = __file__.split('/')[-1]
+
+#  To do that, first make a copy of the \"oplsaa.prm\" file
+#  (which can be downloaded from the TINKER web site).
+#  The lines in this file beginning with the word \"atoms\" should
+#  define the atoms which you plan to put in your simulation. All other 
+#  lines beginning with the word \"atoms\" should be deleted.
+#  (Leave the other sections of this file alone.)
+#""")
+
+
+
+#input data from file containing opls aa force field parameters.
+try:
+   f=open(sys.argv[1],"r")
+except:
+   sys.stderr.write("Error: \n"
+   "    You need to specify a file name as an input argument:\n"
+   "    python oplsaa_moltemplate.py <forcefield file name>\n"
+   "    (or the file name is specified incorrectly)\n")
+   sys.exit()
+
+
+sys.stderr.write(g_program_name+", version "+__version__+"\n"
+                 "Reading parameter file...\n")
+
+
+#output lt file
+g=open("oplsaa.lt","w")
+
+
+
+lines = f.readlines()
+
+
+
+# Ignore/Comment out lines before the "##  Atom Type Definitions  ##" section.
+
+for i in range(0, len(lines)):
+   if (lines[i].find("##  Atom Type Definitions  ##") != -1):
+      break
+   else:
+      lines[i] = '# ' + lines[i]
+
+
+# As of late 2014, there appear to be 906 atom types, but we don't assume this.
+# First try to infer out how many atom types there were in the original 
+# oplsaa.prm file, or at least find an upper bound on the atom-type numbers.
+# (Keep track of the maximum value of the first column in the "atom" section.)
+max_atomType = 0
+num_atomTypes = 0
+for line in lines:
+   # skip over text after a # comment character
+   ic = line.find('#') 
+   if ic != -1:
+      line = (line[:ic]).strip()
+   else:
+      line = line.strip()
+   # now look for lines beginning with the word "atom"
+   tokens = line.split()
+   if ((len(tokens)>2) and (tokens[0] == "atom")):
+       num_atomTypes += 1
+       if (int(tokens[1]) > max_atomType):
+          max_atomType = int(tokens[1])
+
+if num_atomTypes > 25:
+   sys.stderr.write("\n"
+      "(Note: If your computer freezes while running "+g_program_name+",\n"
+      "       it could be because you forgot to edit the .prm file.\n"
+      "       The original \"oplsaa.prm\" file distributed with TINKER has over 900 atom\n"
+      "       types.  If you run "+g_program_name+" on this file, it may freeze or\n"
+      "       crash.  Instead, run "+g_program_name+" on a SUBSET of the OPLS atoms\n"
+      "       relevant to your problem.  To do that, delete the lines from the .prm\n"
+      "       file beginning with \"atom\" which you do not need.)\n\n")
+
+#temporary storage file
+h=open("temp.txt","w+")
+atom_lookup={} #this dictionary contains all the atom ffid's as a key and the number of atoms with that key
+#atom=[[10000,10000] for i in range(906)]  <- don't assume there are 906 atoms
+atom=[[-10000,-10000] for i in range(0,max_atomType+1)]
+#charge_by_type={} # lookup charge by atom type
+#vdw_by_type={}    # lookup epsilon & sigma paramters by atom type
+charge_by_type=[0.0 for i in range(0,max_atomType+1)]    # lookup charge by atom
+vdw_by_type=[(0.0,0.0) for i in range(0,max_atomType+1)] # lookup epsilon & sigma
+
+
+
+#atom is declared this way so for sorting purposes.  
+#atom contains the following data upon allocation
+#atom[][0]=atom_id( Important for partial charges and non_bonded interactions)
+#atom[][1]=atom_ffid( Important for stretches, bending, torsions and impropers)
+#atom[][2]=atom_mass
+#atom[][3]=partial charge
+#atom[][4]=non_bonding sigma
+#atom[][5]=non_bonding epsilon
+#atom[][6]=atom comment
+bond=[]
+#bond contains the following data
+#bond[0]=atom 1 ffid
+#bond[1]=atom 2 ffid
+#bond[2]=bond spring constant(OPLS-aa compatible)
+#bond[3]=equilibrium bond distance(Angstrom)
+angle=[]
+#angle contains the following data
+#angle[0]=atom 1 ffid
+#angle[1]=atom 2 ffid
+#angle[2]=atom 3 ffid
+#angle[3]=spring constant
+#angle[4]=equilibrium angle (degrees)
+dihedral=[]
+#dihedral contains the following data
+#dihedral[0]=atom 1 ffid
+#dihedral[1]=atom 2 ffid
+#dihedral[2]=atom 3 ffid
+#dihedral[3]=atom 4 ffid
+#dihedral[4]=v1
+#dihedral[5]=v2
+#dihedral[6]=v3
+#dihedral[7]=v4
+improper=[]
+#improper[0]=atom 1 ffid
+#improper[1]=atom 2 ffid(central atom)
+#improper[2]=atom 3 ffid
+#improper[3]=atom 4 ffid
+#improper[4]=spring coefficient
+#improper[5]=equilibrium angle
+
+
+#This section gets all the parameters from the force field file
+for line in lines:
+
+   # skip over text after a # comment character
+   ic = line.find('#') 
+   if ic != -1:
+      line = (line[:ic]).strip()
+   else:
+      line = line.strip()
+
+   if line.find("atom") == 0:
+      line=line.split()
+      atom[int(line[1])-1]=[int(line[1]),int(line[2]),float(line[-2]),
+                            0.0,0.0,0.0," ".join(line[3:-2])]    
+   elif line.find("vdw") == 0:
+      line=line.split()
+      #vdw_temp.append([float(line[1]),float(line[2]),float(line[3])])
+      if (int(line[1]) <= max_atomType):
+         vdw_by_type[int(line[1])] = (float(line[2]),float(line[3]))
+   elif line.find("bond") == 0:
+      line=line.split()
+      bond.append([int(line[1]),int(line[2]),float(line[3]),float(line[4])])
+   elif line.find("angle") == 0:
+      line=line.split()
+      angle.append([int(line[1]),int(line[2]),int(line[3]),
+      float(line[4]),float(line[5])])
+   elif line.find("torsion") == 0:
+      line=line.split()
+      dihedral.append([int(line[1]),int(line[2]),int(line[3]),int(line[4]),
+      float(line[5]),float(line[8]), float(line[11]), 0.0])
+   elif line.find("charge") == 0:
+      line=line.split()
+      #charge_temp.append([int(line[1]),float(line[2])])
+      if (int(line[1]) <= max_atomType):
+         charge_by_type[int(line[1])] = float(line[2])
+   elif line.find("imptors") == 0:
+      line=line.split()
+      improper.append([int(line[1]), int(line[2]), 
+      int(line[3]), int(line[4]), float(line[5]), float(line[6])])
+
+if len(atom) > 600:
+   sys.stderr.write("WARNING: The number of atom types in your file exceeds 600\n"
+                    "         (You were supposed to edit out the atoms you don't need.\n"
+                    "          Not doing this may crash your computer.)\n"
+                    "\n"
+                    "         Proceed? (Y/N): ")
+   reply = sys.stdin.readline()
+   if find(reply.strip().lower(), 'y') != 0:
+      exit(0)
+
+#adding the charge and Lennard Jones parameters to
+#to each atom type.
+#----------------------------------------------#
+for i in range(0,len(atom)):
+   atom_type_num = atom[i][0]
+   #q = charge_by_type.get(atomTypeNum)
+   #if q:
+   #   atom[i][3] = q
+   if atom_type_num != -10000:
+      q = charge_by_type[atom_type_num]
+      atom[i][3] = q
+
+for i in range(0,len(atom)):
+   atom_type_num = atom[i][0]
+   #vdw_params = vdw_by_type.get(atomTypeNum)
+   #if vdw_params:
+   #   atom[i][4] = vdw_params[0]
+   #   atom[i][5] = vdw_params[1]
+   if atom_type_num != -10000:
+      vdw_params = vdw_by_type[atom_type_num]
+      atom[i][4] = vdw_params[0]
+      atom[i][5] = vdw_params[1]
+   
+del(charge_by_type)
+del(vdw_by_type)
+
+#----------------------------------------------------------#
+#begin writing content to lt file
+g.write("# NOTE: This file was created automatically using:\n"
+        "#       "+g_program_name+" \""+sys.argv[1]+"\"\n\n\n")
+
+g.write("OPLSAA {\n\n" )
+
+#write out the atom masses
+#----------------------------------------------------------#
+g.write("  write_once(\"Data Masses\"){\n")#checked with gaff
+for i,x in enumerate(atom):
+   if x[0] != -10000:
+     g.write("    @atom:{} {} #{} partial charge={}\n".format(
+     x[0],x[2],x[6],x[3]))
+g.write("  } #(end of atom masses)\n\n")
+#----------------------------------------------------------#
+
+
+#write out the pair coefficients
+#----------------------------------------------------------#
+g.write("  write_once(\"In Settings\"){\n")#checked with gaff
+for i,x in enumerate(atom):
+  if x[0] != -10000:
+   g.write("    pair_coeff @atom:{0} @atom:{0} lj/cut/coul/long {1} {2}\n".format(x[0],x[5],x[4]))
+g.write("  } #(end of pair coeffs)\n\n")
+
+g.write("  write_once(\"In Charges\"){\n")#checked with gaff
+for i,x in enumerate(atom):
+  if x[0] != -10000:
+   g.write("    set type @atom:{0} charge {1}\n".format(x[0],x[3]))
+g.write("  } #(end of atom charges)\n\n")
+
+#-----------------------------------------------------------#
+
+# This part of the code creates a lookup dictionary
+# that allows you to find every type of atom by its 
+# force field id. force field id is the id number
+# relevant to bonds, angles, dihedrals, and impropers.
+# This greatly increases the speed of angle, bond, dihedral
+# and improper assignment.
+#------------------------------------------------------------#
+atom=sorted(atom,key=itemgetter(1))
+atom_ffid=0
+for x in atom:
+        if x[1]==atom_ffid:
+                atom_lookup[x[1]].append(x[0])
+        elif x[1]>atom_ffid:
+           atom_lookup[x[1]]=[x[0]]
+           atom_ffid=x[1]
+atom_lookup[0]=["*"]
+#-------------------------------------------------------------#
+
+
+#writing out the bond coefficients and bond parameters#
+#-------------------------------------------------------------#
+g.write("  write_once(\"In Settings\") {\n")
+index1=0
+for x in bond:
+  for y in atom_lookup.get(x[0],[]):
+    for z in atom_lookup.get(x[1],[]):
+      #g.write("    bond_coeff @bond:{}-{} harmonic {} {}\n".format(y,z,x[2]/2,x[3]))
+      # Miguel Gonzales corrected this line to:
+      g.write("    bond_coeff @bond:{}-{} harmonic {} {}\n".format(y,z,x[2],x[3]))
+      h.write("    @bond:{0}-{1} @atom:{0} @atom:{1}\n".format(y,z))
+g.write("  } #(end of bond_coeffs)\n\n")
+h.seek(0,0)      
+g.write("  write_once(\"Data Bonds By Type\") {\n")
+for line in h.readlines():
+  g.write(line)
+g.write("  } #(end of bonds by type)\n\n")
+del(bond)
+h.close()
+#-----------------------------------------------------------#
+h=open("temp.txt","w+")
+
+#writing out angle coefficients and angles by type.---------#
+#-----------------------------------------------------------#  
+g.write("  write_once(\"Data Angles By Type\"){\n") 
+for x in angle:
+  for y in atom_lookup.get(x[0],[]):
+    for z in atom_lookup.get(x[1],[]):
+      for u in atom_lookup.get(x[2],[]):
+         #print(y,z,u,x)
+         #h.write("    angle_coeff @angle:{}-{}-{} harmonic {} {}\n".format(y,z,u,x[3]/2.0,x[4]))
+         # Miguel Gonzales corrected this line:
+         h.write("    angle_coeff @angle:{}-{}-{} harmonic {} {}\n".format(y,z,u,x[3],x[4]))
+         g.write("    @angle:{0}-{1}-{2} @atom:{0} @atom:{1} @atom:{2}\n".format(y,z,u))
+
+
+g.write("  } #(end of angles by type)\n\n") 
+h.seek(0,0)
+g.write("  write_once(\"In Settings\" ){\n")
+for line in h.readlines():
+        g.write(line)
+g.write("  } #(end of angle_coeffs)\n\n")                    
+del(angle)           
+h.close()
+#----------------------------------------------------------#
+
+#writing dihedrals by type and dihedral coefficients-------#
+h=h=open("temp.txt","w+")
+g.write("  write_once(\"Data Dihedrals By Type\") {\n")
+#print(atom_lookup)
+for x in dihedral:
+  for y in atom_lookup.get(x[0],[]):
+    for z in atom_lookup.get(x[1],[]):
+      for u in atom_lookup.get(x[2],[]): 
+        for v in atom_lookup.get(x[3],[]):
+          if x[0]!=0 and x[3]!=0:
+            g.write("    @dihedral:{0}-{1}-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(
+            y,z,u,v))
+            h.write("    dihedral_coeff @dihedral:{}-{}-{}-{} opls {} {} {} {}\n".format(
+            y,z,u,v,x[4],x[5],x[6],x[7]))
+          elif x[0]==0 and x[3]!=0:
+            g.write("    @dihedral:0-{1}-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(
+            y,z,u,v))
+            h.write("    dihedral_coeff @dihedral:0-{}-{}-{} opls {} {} {} {}\n".format(
+            z,u,v,x[4],x[5],x[6],x[7]))
+          elif x[0]==0 and x[3]==0:
+            g.write("    @dihedral:0-{1}-{2}-0 @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(
+            y,z,u,v))
+            #h.write("    dihedral_coeff @dihedral:0-{}-{}-0 harmonic {} {} {} {}\n".format(
+            h.write("    dihedral_coeff @dihedral:0-{}-{}-0 opls {} {} {} {}\n".format(
+            z,u,x[4],x[5],x[6],x[7]))       
+ 
+del(dihedral)
+g.write("  } #(end of Dihedrals by type)\n\n")               
+h.seek(0,0)   
+g.write("  write_once(\"In Settings\") {\n") 
+for line in h.readlines():
+   g.write(line)
+g.write("  } #(end of dihedral_coeffs)\n\n")
+h.close()
+#-----------------------------------------------------------------------#
+
+#----writing out improper coefficients and impropers by type------------# 
+h=open("temp.txt","w+")
+g.write("  write_once(\"Data Impropers By Type (opls_imp.py)\") {\n")
+for x in improper:
+  for y in atom_lookup.get(x[0],[]):
+    for z in atom_lookup.get(x[1],[]):
+      for u in atom_lookup.get(x[2],[]): 
+        for v in atom_lookup.get(x[3],[]):
+         # Notation: let I,J,K,L denote the atom types ("biotypes") 
+         #  listed in the order they appear in the "oplsaa.prm" file.
+         # (I think J and L are represented by "u" and "v" in the code here.)
+         # It looks like the "oplsaa.prm" file distributed with tinker
+         # treats the third atom ("K") as the central atom.
+         # After checking the code, it appears that the improper angle is
+         # calculated as the angle between the I,J,K and the J,K,L planes
+         if x[0]==0 and x[1]==0 and x[3]==0:
+            g.write("    @improper:0-0-{2}-0 @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(y,z,u,v))
+            h.write("    improper_coeff @improper:0-0-{2}-0 harmonic {4} {5} \n".format(y,z,u,v,x[4]/2,180))
+         else:
+            g.write("    @improper:0-0-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(y,z,u,v))
+            h.write("    improper_coeff @improper:0-0-{2}-{3} harmonic {4} {5} \n".format(y,z,u,v,x[4]/2,180))
+
+
+g.write("  } #(end of impropers by type)\n\n") 
+h.seek(0,0)   
+g.write("  write_once(\"In Settings\") {\n") 
+for line in h.readlines():
+   g.write(line)
+g.write("  } #(end of improp_coeffs)\n\n")
+#-----------------------------------------------------------------------#
+
+#This section writes out the input parameters required for an opls-aa simulation
+# lammps.
+g.write("  write_once(\"In Init\") {\n")
+g.write("    units real\n")
+g.write("    atom_style full\n")
+g.write("    bond_style hybrid harmonic\n")
+g.write("    angle_style hybrid harmonic\n")
+g.write("    dihedral_style hybrid opls\n")
+g.write("    improper_style hybrid harmonic\n")
+#g.write("    pair_style hybrid lj/cut/coul/cut 10.0 10.0\n")
+g.write("    pair_style hybrid lj/cut/coul/long 10.0 10.0\n")
+g.write("    pair_modify mix geometric\n")
+g.write("    special_bonds lj/coul 0.0 0.0 0.5\n")    
+g.write("    kspace_style pppm 0.0001\n")
+g.write("  } #end of init parameters\n\n")
+g.write("} # OPLSAA\n")
+f.close()
+g.close()
+h.close()
+os.remove("temp.txt")
+
+
+sys.stderr.write("...finished.\n")
+
+
+
+   
diff --git a/tools/moltemplate/src/ordereddict.py b/tools/moltemplate/src/ordereddict.py
new file mode 100644
index 0000000000..d8177973be
--- /dev/null
+++ b/tools/moltemplate/src/ordereddict.py
@@ -0,0 +1,258 @@
+# Backport of OrderedDict() class that runs on Python 2.4, 2.5, 2.6, 2.7 and pypy.
+# Passes Python2.7's test suite and incorporates all the latest updates.
+
+try:
+    from thread import get_ident as _get_ident
+except ImportError:
+    from dummy_thread import get_ident as _get_ident
+
+try:
+    from _abcoll import KeysView, ValuesView, ItemsView
+except ImportError:
+    pass
+
+
+class OrderedDict(dict):
+    'Dictionary that remembers insertion order'
+    # An inherited dict maps keys to values.
+    # The inherited dict provides __getitem__, __len__, __contains__, and get.
+    # The remaining methods are order-aware.
+    # Big-O running times for all methods are the same as for regular dictionaries.
+
+    # The internal self.__map dictionary maps keys to links in a doubly linked list.
+    # The circular doubly linked list starts and ends with a sentinel element.
+    # The sentinel element never gets deleted (this simplifies the algorithm).
+    # Each link is stored as a list of length three:  [PREV, NEXT, KEY].
+
+    def __init__(self, *args, **kwds):
+        '''Initialize an ordered dictionary.  Signature is the same as for
+        regular dictionaries, but keyword arguments are not recommended
+        because their insertion order is arbitrary.
+
+        '''
+        if len(args) > 1:
+            raise TypeError('expected at most 1 arguments, got %d' % len(args))
+        try:
+            self.__root
+        except AttributeError:
+            self.__root = root = []                     # sentinel node
+            root[:] = [root, root, None]
+            self.__map = {}
+        self.__update(*args, **kwds)
+
+    def __setitem__(self, key, value, dict_setitem=dict.__setitem__):
+        'od.__setitem__(i, y) <==> od[i]=y'
+        # Setting a new item creates a new link which goes at the end of the linked
+        # list, and the inherited dictionary is updated with the new key/value pair.
+        if key not in self:
+            root = self.__root
+            last = root[0]
+            last[1] = root[0] = self.__map[key] = [last, root, key]
+        dict_setitem(self, key, value)
+
+    def __delitem__(self, key, dict_delitem=dict.__delitem__):
+        'od.__delitem__(y) <==> del od[y]'
+        # Deleting an existing item uses self.__map to find the link which is
+        # then removed by updating the links in the predecessor and successor nodes.
+        dict_delitem(self, key)
+        link_prev, link_next, key = self.__map.pop(key)
+        link_prev[1] = link_next
+        link_next[0] = link_prev
+
+    def __iter__(self):
+        'od.__iter__() <==> iter(od)'
+        root = self.__root
+        curr = root[1]
+        while curr is not root:
+            yield curr[2]
+            curr = curr[1]
+
+    def __reversed__(self):
+        'od.__reversed__() <==> reversed(od)'
+        root = self.__root
+        curr = root[0]
+        while curr is not root:
+            yield curr[2]
+            curr = curr[0]
+
+    def clear(self):
+        'od.clear() -> None.  Remove all items from od.'
+        try:
+            for node in self.__map.itervalues():
+                del node[:]
+            root = self.__root
+            root[:] = [root, root, None]
+            self.__map.clear()
+        except AttributeError:
+            pass
+        dict.clear(self)
+
+    def popitem(self, last=True):
+        '''od.popitem() -> (k, v), return and remove a (key, value) pair.
+        Pairs are returned in LIFO order if last is true or FIFO order if false.
+
+        '''
+        if not self:
+            raise KeyError('dictionary is empty')
+        root = self.__root
+        if last:
+            link = root[0]
+            link_prev = link[0]
+            link_prev[1] = root
+            root[0] = link_prev
+        else:
+            link = root[1]
+            link_next = link[1]
+            root[1] = link_next
+            link_next[0] = root
+        key = link[2]
+        del self.__map[key]
+        value = dict.pop(self, key)
+        return key, value
+
+    # -- the following methods do not depend on the internal structure --
+
+    def keys(self):
+        'od.keys() -> list of keys in od'
+        return list(self)
+
+    def values(self):
+        'od.values() -> list of values in od'
+        return [self[key] for key in self]
+
+    def items(self):
+        'od.items() -> list of (key, value) pairs in od'
+        return [(key, self[key]) for key in self]
+
+    def iterkeys(self):
+        'od.iterkeys() -> an iterator over the keys in od'
+        return iter(self)
+
+    def itervalues(self):
+        'od.itervalues -> an iterator over the values in od'
+        for k in self:
+            yield self[k]
+
+    def iteritems(self):
+        'od.iteritems -> an iterator over the (key, value) items in od'
+        for k in self:
+            yield (k, self[k])
+
+    def update(*args, **kwds):
+        '''od.update(E, **F) -> None.  Update od from dict/iterable E and F.
+
+        If E is a dict instance, does:           for k in E: od[k] = E[k]
+        If E has a .keys() method, does:         for k in E.keys(): od[k] = E[k]
+        Or if E is an iterable of items, does:   for k, v in E: od[k] = v
+        In either case, this is followed by:     for k, v in F.items(): od[k] = v
+
+        '''
+        if len(args) > 2:
+            raise TypeError('update() takes at most 2 positional '
+                            'arguments (%d given)' % (len(args),))
+        elif not args:
+            raise TypeError('update() takes at least 1 argument (0 given)')
+        self = args[0]
+        # Make progressively weaker assumptions about "other"
+        other = ()
+        if len(args) == 2:
+            other = args[1]
+        if isinstance(other, dict):
+            for key in other:
+                self[key] = other[key]
+        elif hasattr(other, 'keys'):
+            for key in other.keys():
+                self[key] = other[key]
+        else:
+            for key, value in other:
+                self[key] = value
+        for key, value in kwds.items():
+            self[key] = value
+
+    __update = update  # let subclasses override update without breaking __init__
+
+    __marker = object()
+
+    def pop(self, key, default=__marker):
+        '''od.pop(k[,d]) -> v, remove specified key and return the corresponding value.
+        If key is not found, d is returned if given, otherwise KeyError is raised.
+
+        '''
+        if key in self:
+            result = self[key]
+            del self[key]
+            return result
+        if default is self.__marker:
+            raise KeyError(key)
+        return default
+
+    def setdefault(self, key, default=None):
+        'od.setdefault(k[,d]) -> od.get(k,d), also set od[k]=d if k not in od'
+        if key in self:
+            return self[key]
+        self[key] = default
+        return default
+
+    def __repr__(self, _repr_running={}):
+        'od.__repr__() <==> repr(od)'
+        call_key = id(self), _get_ident()
+        if call_key in _repr_running:
+            return '...'
+        _repr_running[call_key] = 1
+        try:
+            if not self:
+                return '%s()' % (self.__class__.__name__,)
+            return '%s(%r)' % (self.__class__.__name__, self.items())
+        finally:
+            del _repr_running[call_key]
+
+    def __reduce__(self):
+        'Return state information for pickling'
+        items = [[k, self[k]] for k in self]
+        inst_dict = vars(self).copy()
+        for k in vars(OrderedDict()):
+            inst_dict.pop(k, None)
+        if inst_dict:
+            return (self.__class__, (items,), inst_dict)
+        return self.__class__, (items,)
+
+    def copy(self):
+        'od.copy() -> a shallow copy of od'
+        return self.__class__(self)
+
+    @classmethod
+    def fromkeys(cls, iterable, value=None):
+        '''OD.fromkeys(S[, v]) -> New ordered dictionary with keys from S
+        and values equal to v (which defaults to None).
+
+        '''
+        d = cls()
+        for key in iterable:
+            d[key] = value
+        return d
+
+    def __eq__(self, other):
+        '''od.__eq__(y) <==> od==y.  Comparison to another OD is order-sensitive
+        while comparison to a regular mapping is order-insensitive.
+
+        '''
+        if isinstance(other, OrderedDict):
+            return len(self)==len(other) and self.items() == other.items()
+        return dict.__eq__(self, other)
+
+    def __ne__(self, other):
+        return not self == other
+
+    # -- the following methods are only used in Python 2.7 --
+
+    def viewkeys(self):
+        "od.viewkeys() -> a set-like object providing a view on od's keys"
+        return KeysView(self)
+
+    def viewvalues(self):
+        "od.viewvalues() -> an object providing a view on od's values"
+        return ValuesView(self)
+
+    def viewitems(self):
+        "od.viewitems() -> a set-like object providing a view on od's items"
+        return ItemsView(self)
diff --git a/tools/moltemplate/src/pdbsort.py b/tools/moltemplate/src/pdbsort.py
new file mode 100755
index 0000000000..7d735a975a
--- /dev/null
+++ b/tools/moltemplate/src/pdbsort.py
@@ -0,0 +1,138 @@
+#!/usr/bin/env python
+"""
+   Unfortunately, the lines in a PDB files are not always listed in the 
+   correct order.  Software that reads PDB files is expected to re-sort this
+   data before interpreting it.  (One reason I don't like them.)
+   This script reads a PDB file from the standard input, sorts the lines
+   according to ChainID, SeqNum (residue-number), Icode (insert-code), 
+   and AtomID (in that order) and prints the result to the standard-out.
+   Only the ATOM and HETATM records are effected.
+   All other lines in the PDB file are printed back to the user verbatim.
+   Note: the "altLoc" column (character #17 on each line) is ignored
+         and is not used for sorting purposes.
+
+"""
+
+from collections import defaultdict
+
+
+# In order to specify any amino acid in a PDB file, you must provide 3
+# identifiers:
+#   the ChainID a single letter specifying
+#   the SeqNum an integer indicating the location within that chain
+#   the ICode ("insert code" usually 0.  I don't know why this number is 
+#              necessary. ..For the record, I never loved the PDB file format.)
+
+
+class AtomDescr:
+    def __init__(self, setChainID, setSeqNum, setICode, setAtomID):
+        self.chainID = setChainID
+        self.seqNum = setSeqNum
+        self.iCode = setICode
+        self.atomID = setAtomID
+
+    #I plan to store this information in a python dictionary.
+    #Unfortunately, in order to use such classes as keys in python dictionaries
+    #I must define comparison operators, and a hash function.
+    #In retrospect I figured out it would have been easier just to use tuples
+    #as dictionary keys.  I suppose it was a good excercise to try to do it
+    #using python classes instead.  I'm sorry it made the code so long.
+
+    def __le__(self, other):
+        #return ((self.chainID < other.chainID) or ((self.chainID == other.chainID) and ((self.seqNum < other.seqNum) or ((self.seqNum == other.seqNum) and (self.iCode <= other.iCode)))))))
+        # instead I'll exploit python's ability to compare tuples
+        return (self.chainID, self.seqNum, self.iCode, self.atomID) <= (other.chainID, other.seqNum, other.iCode, other.atomID)
+
+    def __lt__(self, other):
+        return (self.chainID, self.seqNum, self.iCode, self.atomID) < (other.chainID, other.seqNum, other.iCode, other.atomID)
+
+    def __eq__(self, other):
+        #return ((self.chainID == x.chainID) and (self.seqNum == x.seqNum) and (self.iCode == x.iCode))
+        return (self.chainID, self.seqNum, self.iCode, self.atomID) == (other.chainID, other.seqNum, other.iCode, other.atomID)
+
+    def __ne__(self, other):
+        return not __eq__(self, other)
+
+    def __gt__(self, other):
+        return not __le__(self, other)
+
+    def __ge__(self, other):
+        return not __lt__(self, other)
+
+    def __cmp__(self, other):
+        if __lt__(self, other):
+            return -1
+        elif __gt__(self, other):
+            return 1
+        else:
+            return 0
+
+    def __hash__(self):
+        numChainIDs = 128
+        numICodes = 128
+        i = self.seqNum
+        i *= numChainIDs
+        i += ord(self.chainID)
+        i *= numICodes
+        i += ord(self.iCode)
+        i *=10
+        i += self.atomID
+        return i
+
+
+
+
+import sys
+from operator import attrgetter
+g_program_name = __file__.split('/')[-1]
+g_version_str = 0.11
+g_date_str = 2013-9-18
+
+if len(sys.argv) == 1:
+    use_all_residues = True
+elif len(sys.argv) == 7:
+    use_all_residues = False
+    first = AtomDescr(sys.argv[1], int(sys.argv[2]), sys.argv[3], 0)
+    last  = AtomDescr(sys.argv[4], int(sys.argv[5]), sys.argv[6], 2147483647)
+else:
+    sys.stderr.write("Error("+g_program_name+"): This program requires either 0 or 6 arguments.\n"
+                     "       By default, the the sequence is extracted from the entire PDB file.\n"
+                     "       In that case, no arguments are required.\n"
+                     "       Alternately, you can limit the selection to a single interval of\n"
+                     "       residues from one of the chains in the PDB file.\n"
+                     "       To specify an interval, you must passing 6 arguments to this program.\n"
+                     "       This program requires a pair of residues to designate the first and\n"
+                     "       last members of the interval.  Each residue requires 3 identifiers.\n"
+                     "       Consequently the six arguments needed are:\n"
+                     "ChainID_first SeqNum_first ICode_first ChainID_last SeqNum_last ICode_last\n")
+    exit(-1)
+
+
+atoms2lines = defaultdict(list)
+
+for line in sys.stdin:
+    if (line[0:6] == "ATOM  ") or (line[0:6] == "HETATM"):
+        atomID    = int(line[6:11])
+        #atomType  = line[12:16]
+        #altLoc    = line[16:17]
+        iCode     = line[26:27]
+        #resType   = line[17:20]
+        chainID   = line[21:22]
+        seqNumStr = line[22:26]
+        seqNum    = int(seqNumStr)
+        atomdescr = AtomDescr(chainID, int(seqNumStr), iCode, int(atomID))
+        atoms2lines[atomdescr].append(line.rstrip('\n'))
+    else:
+        sys.stdout.write(line)
+
+# Extract an (unordered) list of the atomdescrs of the atoms in the sequence
+atomdescrs = [atomdescr for atomdescr in atoms2lines]
+
+# Residues in PDB files are often not listed in order.
+# Consequently, we must sort the list by chainID, seqNum, and finnaly iCode:
+sequence_of_atomdescrs = sorted(atomdescrs, key=attrgetter('chainID','seqNum','iCode','atomID'))
+
+for atomdescr in sequence_of_atomdescrs:
+    for line in atoms2lines[atomdescr]:
+        sys.stdout.write(line+'\n')
+
diff --git a/tools/moltemplate/src/postprocess_input_script.py b/tools/moltemplate/src/postprocess_input_script.py
new file mode 100755
index 0000000000..5d414eadba
--- /dev/null
+++ b/tools/moltemplate/src/postprocess_input_script.py
@@ -0,0 +1,147 @@
+#!/usr/bin/env python
+
+"""
+   Reorder the integer arguments to the commands in a LAMMPS input 
+   file if these arguments violate LAMMPS order requirements.
+   We have to do this because the moltemplate.sh script will automatically 
+   assign these integers in a way which may violate these restrictions
+   and the user has little control over this.
+
+   This script:
+   swaps the I and J integers in    "pair_coeff I J ..." commands when I > J
+   
+   Other features may be added later   
+
+"""
+
+
+import sys
+lines_orig = []
+f = None
+fname = None
+num_lines_ignore = 0
+
+
+# Lines from files passed as arguments are read and processed silently.
+# (Why? Sometimes it's necessary to read the contents of previous input scripts
+#  in order to be able to understand a script command which appears later.
+#  I'm assuming these files will be processed by lammps in the same order. So I
+#  must insure that moltemplate.sh passes them to this program in that order.
+#  I'm too lazy to read the "include" commands in input scripts correctly.)
+if len(sys.argv) > 1:
+    for fname in sys.argv[1:]:
+        f = open(fname, 'r')
+        in_stream = f
+        lines_orig += in_stream.readlines()
+        num_lines_ignore += len(lines_orig)
+        f.close()
+
+
+# Lines read from the standard input are read, processed, and printed to stdout
+in_stream = sys.stdin
+lines_orig += in_stream.readlines()
+
+pair_style_list=[]
+swap_occured = False
+warn_wildcard = False
+
+i=0
+while i < len(lines_orig):
+    # Read the next logical line
+    # Any lines ending in '&' should be merged with the next line before breaking
+    line_orig = ''
+    while i < len(lines_orig):
+        line_counter = 1 + i - num_lines_ignore
+        line_orig += lines_orig[i]
+        if ((len(line_orig) < 2) or (line_orig[-2:] != '&\n')):
+            break
+        i += 1
+    line = line_orig.replace('&\n','\n').rstrip('\n')
+
+    comment = ''
+    if '#' in line_orig:
+        ic = line.find('#')
+        line = line_orig[:ic]
+        comment = line_orig[ic:] # keep track of comments (put them back later)
+
+    tokens = line.strip().split()
+    if ((len(tokens) >= 2) and (tokens[0] == 'pair_style')):
+        pair_style_list = tokens[1:]
+
+    if ((len(tokens) >= 3) and (tokens[0] == 'pair_coeff')):
+
+        if ((tokens[1].isdigit() and (tokens[2].isdigit())) and
+             (int(tokens[1]) > int(tokens[2]))):
+
+            swap_occured = True
+            tmp = tokens[2]
+            tokens[2] = tokens[1]
+            tokens[1] = tmp
+
+            if i >= num_lines_ignore:
+
+                # polite warning:
+                sys.stderr.write('swapped pair_coeff order on line '+str(line_counter))
+                #if (fname != None):
+                #    sys.stderr.write(' of file \"'+fname+'\"')
+                sys.stderr.write('\n')
+
+                # Deal with the "hbond/" pair coeffs.
+                #
+                # The hbond/dreiding pair style designates one of the two atom types
+                # as a donor, and the other as an acceptor (using the 'i','j' flags)
+                # If swapped atom types eariler, we also need to swap 'i' with 'j'.
+                #
+                # If "hbond/dreiding.." pair style is used with "hybrid" or 
+                # "hybrid/overlay" then tokens[3] is the name of the pair style
+                # and tokens[5] is either 'i' or 'j'.
+                if len(pair_style_list) > 0:
+                    if ((pair_style_list[0] == 'hybrid') or 
+                        (pair_style_list[0] == 'hybrid/overlay')):
+                        if ((len(tokens) > 5) and (tokens[5] == 'i') and (tokens[3][0:6]=='hbond/')):
+                            tokens[5] = 'j'
+                            sys.stderr.write('  (and replaced \"i\" with \"j\")\n')
+                        elif ((len(tokens) > 5) and (tokens[5] == 'j') and (tokens[3][0:6]=='hbond/')):
+                            tokens[5] = 'i'
+                            sys.stderr.write('  (and replaced \"j\" with \"i\")\n')
+                    elif (pair_style_list[0][0:6] == 'hbond/'):
+                        if ((len(tokens) > 4) and (tokens[4] == 'i')):
+                            tokens[4] = 'j'
+                            sys.stderr.write('  (and replaced \"i\" with \"j\")\n')
+                        elif ((len(tokens) > 4) and (tokens[4] == 'j')):
+                            tokens[4] = 'i'
+                            sys.stderr.write('  (and replaced \"j\" with \"i\")\n')
+
+                sys.stdout.write((' '.join(tokens)+comment).replace('\n','&\n')+'\n')
+
+        else:
+            if ((('*' in tokens[1]) or ('*' in tokens[2]))
+                and
+                (not (('*' == tokens[1]) and ('*' == tokens[2])))):
+                warn_wildcard = True
+            if i >= num_lines_ignore:
+                sys.stdout.write(line_orig)
+    else:
+        if i >= num_lines_ignore:
+            sys.stdout.write(line_orig)
+
+    i += 1
+
+
+
+if swap_occured:
+    sys.stderr.write('\n'
+                     '  WARNING: Atom order in some pair_coeff commands was swapped to pacify LAMMPS.\n'
+                     '  For some exotic pair_styles such as hbond/dreiding, this is not enough. If you\n'
+                     '  use exotic pair_styles, please verify the \"pair_coeff\" commands are correct.\n')
+
+if warn_wildcard:
+    sys.stderr.write('\n'
+                     '  WARNING: The use of wildcard characters (\"*\") in your \"pair_coeff\"\n'
+                     '           commands is not recommended.\n'
+                     '           (It is safer to specify each interaction pair manually.\n'
+                     '            Check every pair_coeff command.  Make sure that every atom type in\n'
+                     '            the first group is <= atom types in the second group.\n'
+                     '            Moltemplate does NOT do this when wildcards are used.)\n'
+                     '        If you are using a many-body pair style then ignore this warning.\n')
+
diff --git a/tools/moltemplate/src/raw2data.py b/tools/moltemplate/src/raw2data.py
new file mode 100755
index 0000000000..4a4a90e72b
--- /dev/null
+++ b/tools/moltemplate/src/raw2data.py
@@ -0,0 +1,98 @@
+#!/usr/bin/env python
+# -*- coding: utf-8 -*-
+
+from dump2data import *
+
+g_program_name = 'raw2data.py'
+g_date_str     = '2014-12-19'
+g_version_str  = 'v0.43'
+
+#######  Main Code Below: #######
+sys.stderr.write(g_program_name+' '+g_version_str+' '+g_date_str)
+sys.stderr.write('\n')
+
+try:
+    data_settings = DataSettings()
+    misc_settings = MiscSettings()
+    misc_settings.multi = False
+
+    warning_strings = []
+    ParseArgs(sys.argv, 
+              misc_settings, 
+              data_settings, 
+              warning_strings)
+
+    frame_coords = defaultdict(list)
+    frame_coords_ixiyiz = defaultdict(list)
+    frame_vects = defaultdict(list)
+    frame_velocities = defaultdict(list)
+    frame_xlo_str = frame_xhi_str = None
+    frame_ylo_str = frame_yhi_str = None
+    frame_zlo_str = frame_zhi_str = None
+    frame_xy_str  = frame_xz_str  = frame_yz_str = None
+    frame_natoms  = -1
+    frame_timestep_str = ''
+    i_atomid = i_atomtype = i_molid = -1
+    i_x  = i_y  = i_z  = i_xu  = i_yu  = i_zu  = -1
+    i_xs = i_ys = i_zs = i_xsu = i_ysu = i_zsu = -1
+
+    dump_column_names = []
+
+    #num_frames_in = -1
+    num_frames_out = 0
+    finished_reading_frame = False
+    read_last_frame = False
+
+    #in_coord_file = open('traj.raw','r')
+    #in_coord_file = open('tmp_atom_coords.dat','r')
+    in_coord_file = sys.stdin
+    read_last_frame = False
+    while True:
+
+        line = '\n'
+        while (line != '') and (line.strip() == ''):
+            line = in_coord_file.readline()
+
+        if line == '': # if EOF
+            break
+
+        frame_coords = defaultdict(list)
+        while line.strip() != '':
+            n_crds = len(frame_coords)
+            #sys.stdout.write("n_crds="+str(n_crds)+": \""+line.strip()+"\"\n")
+            frame_coords[str(n_crds+1)] = line.split()
+            line = in_coord_file.readline()
+
+        while (line != '') and (line.strip() == ''):
+            line = in_coord_file.readline()
+
+        # Parse the DATA file specified by the user
+        # and replace appropriate lines or fields with
+        # the corresponding text from the input file.
+        if misc_settings.multi:
+            out_file_name = data_settings.file_name + '.'\
+                + str(num_frames_out)
+            sys.stderr.write('  (creating file \"'+out_file_name+'\")\n')
+            out_file = open(out_file_name, 'w')
+        else:
+            out_file = sys.stdout
+
+        WriteFrameToData(out_file,
+                         None,
+                         misc_settings,
+                         data_settings,
+                         frame_natoms,
+                         frame_coords,
+                         frame_coords_ixiyiz,
+                         frame_vects,
+                         frame_velocities,
+                         None,
+                         None,
+                         frame_xlo_str, frame_xhi_str, 
+                         frame_ylo_str, frame_yhi_str, 
+                         frame_zlo_str, frame_zhi_str,
+                         frame_xy_str, frame_xz_str, frame_yz_str)
+
+except (ValueError, InputError) as err:
+    sys.stderr.write('\n'+str(err)+'\n')
+    sys.exit(-1)
diff --git a/tools/moltemplate/src/remove_duplicate_atoms.py b/tools/moltemplate/src/remove_duplicate_atoms.py
new file mode 100755
index 0000000000..d7f7d5ed31
--- /dev/null
+++ b/tools/moltemplate/src/remove_duplicate_atoms.py
@@ -0,0 +1,53 @@
+#!/usr/bin/env python
+
+"""
+   Get rid of lines containing duplicate copies of the same atom in the "Atoms"
+   section of a LAMMPS data file.  Duplicate lines which occur later are
+   preserved and the earlier lines are erased.
+   The file is read from sys.stdin.  This program does not parse the entire 
+   data file.  The text from the "Atoms" section of the LAMMPS file must 
+   be extracted in advance before it is sent to this program.)
+
+"""
+
+import sys
+in_stream = sys.stdin
+f = None
+fname = None
+if len(sys.argv) == 2:
+    fname = sys.argv[1]
+    f = open(fname, 'r')
+    in_stream = f
+
+atom_ids_in_use = set([])
+
+lines = in_stream.readlines()
+
+# Start at the end of the file and read backwards.
+# If duplicate lines exist, eliminate the ones that occur earlier in the file.
+i = len(lines)
+while i > 0:
+    i -= 1
+    line_orig = lines[i]
+    line = line_orig.rstrip('\n')
+    if '#' in line_orig:
+        ic = line.find('#')
+        line = line_orig[:ic]
+
+    tokens = line.strip().split()
+    if len(tokens) > 0:
+        atom_id = tokens[0]
+        if atom_id in atom_ids_in_use:
+            del lines[i]
+        else:
+            atom_ids_in_use.add(atom_id)
+    else:
+        del lines[i]
+
+
+for line in lines:
+    sys.stdout.write(line)
+
+if f != None:
+    f.close()
+
diff --git a/tools/moltemplate/src/remove_duplicates_nbody.py b/tools/moltemplate/src/remove_duplicates_nbody.py
new file mode 100755
index 0000000000..100998abe9
--- /dev/null
+++ b/tools/moltemplate/src/remove_duplicates_nbody.py
@@ -0,0 +1,49 @@
+#!/usr/bin/env python
+
+"""
+   Get rid of lines containing duplicate bonded nbody interactions in the 
+   corresponding section of a LAMMPS data file (such as bonds, angles,
+   dihedrals and impropers).  Duplicate lines which occur later are
+   preserved and the earlier lines are erased.
+   (This program reads from sys.stdin.  This program does not parse the entire 
+    data file.  The text from the relevant section of the LAMMPS file should be 
+   extracted in advance before it is sent to this program.)
+
+"""
+
+import sys
+in_stream = sys.stdin
+
+if len(sys.argv) == 2:
+    n = int(sys.argv[1])
+if (len(sys.argv) != 2) or (n < 1):
+    sys.stderr.write('Error (remove_duplicates_nbody.py): expected a positive integer argument.\n')
+    sys.exit(-1)
+
+atom_ids_in_use = set([])
+
+lines = in_stream.readlines()
+
+# Start at the end of the file and read backwards.
+# If duplicate lines exist, eliminate the ones that occur earlier in the file.
+i = len(lines)
+while i > 0:
+    i -= 1
+    line_orig = lines[i]
+    line = line_orig.rstrip('\n')
+    if '#' in line_orig:
+        ic = line.find('#')
+        line = line_orig[:ic]
+
+    tokens = line.strip().split()
+    if len(tokens) == 2+n:
+        atom_ids = tuple(tokens[2:2+n])
+        if atom_ids in atom_ids_in_use:
+            del lines[i]
+        else:
+            atom_ids_in_use.add(atom_ids)
+    elif len(tokens) == 0:
+        del lines[i]
+
+for line in lines:
+    sys.stdout.write(line)
diff --git a/tools/moltemplate/src/renumber_DATA_first_column.py b/tools/moltemplate/src/renumber_DATA_first_column.py
new file mode 100755
index 0000000000..69b6477de7
--- /dev/null
+++ b/tools/moltemplate/src/renumber_DATA_first_column.py
@@ -0,0 +1,69 @@
+#!/usr/bin/env python
+
+"""
+   renumber the integers at the beginning of ever line in the file
+   to make sure these numbers are contiguous.
+   The file is read from sys.stdin.
+   This program does not parse an entire LAMMPS data file.
+   The text from the "Atoms" section
+    (or "Bonds", or "Angles", or "Dihedrals", or "Impropers" sections) 
+   of the LAMMPS file must be extracted in advance.
+
+"""
+
+import sys
+from operator import itemgetter
+
+in_stream = sys.stdin
+f = None
+fname = None
+if len(sys.argv) == 2:
+    fname = sys.argv[1]
+    f = open(fname, 'r')
+    in_stream = f
+
+
+lines = in_stream.readlines()
+column1_iorig_columnsAfter1 = []
+
+# Start at the end of the file and read backwards.
+# If duplicate lines exist, eliminate the ones that occur earlier in the file.
+i = 0
+while i < len(lines):
+    line_orig = lines[i]
+    line = line_orig.rstrip('\n')
+    comment = ''
+    if '#' in line_orig:
+        ic = line.find('#')
+        line = line_orig[:ic]
+        comment = ' '+line_orig[ic:].rstrip('\n')
+
+    tokens = line.strip().split()
+    if len(tokens) > 0:
+        if str.isdigit(tokens[0]):
+            column1 = int(tokens[0])
+        else:
+            column1 = tokens[0]
+        column1_iorig_columnsAfter1.append([column1, i, ' '.join(tokens[1:])+comment])
+    i += 1
+
+# Sort the list of lines by the first number on each line
+
+column1_iorig_columnsAfter1.sort(key=itemgetter(0))
+
+# Change all of these numbers so that they are consecutive starting at 1
+for i in range(0, len(column1_iorig_columnsAfter1)):
+    column1_iorig_columnsAfter1[i][0] = i+1
+
+# Sort the list of lines so they are back in the original order
+
+column1_iorig_columnsAfter1.sort(key=itemgetter(1))
+
+for i in range(0, len(column1_iorig_columnsAfter1)):
+    column1       = column1_iorig_columnsAfter1[i][0]
+    columnsAfter1 = column1_iorig_columnsAfter1[i][2]
+    sys.stdout.write(str(column1) +' ' + columnsAfter1 + '\n')
+
+if f != None:
+    f.close()
+
diff --git a/tools/moltemplate/src/ttree.py b/tools/moltemplate/src/ttree.py
new file mode 100755
index 0000000000..8e29c01d7a
--- /dev/null
+++ b/tools/moltemplate/src/ttree.py
@@ -0,0 +1,5055 @@
+#!/usr/bin/env python
+
+# Authors: Andrew Jewett (jewett.aij at g mail)
+#         http://www.chem.ucsb.edu/~sheagroup
+# License: 3-clause BSD License  (See LICENSE.TXT)
+# Copyright (c) 2011, Regents of the University of California
+# All rights reserved.
+
+"""
+ttree Ttree is a simple program for recursively composing and generating  
+      large redundant text files from small template files.
+
+      By default, the large number of unique template variables generated 
+      in the process are automatically substituted with integers 
+      (or other numeric counters, all of which can be overridden),
+      rendered, and the rendered templates are written to a file.  
+
+      ttree was designed to be useful for generating input files for
+      molecular simulation software like LAMMPS or NAMD.
+
+BasicUI  This section of the code contains the user interface for ttree
+         when run as a stand-alone program, as described above.  (This
+         section of code contains the "if __name__ == __main__:" code block.)
+
+-- Data Types --
+
+StaticObj   Static nodes are data structures used to store ttree class definitions.
+                (Static nodes are useful for defining molecule types or 
+                 namespaces in LAMMPS or other molecular simulation programs.)
+         The nodes themselves are stored in a tree of nested class definitions.
+         Static variables (such as "@atom:C") are also associated with 
+         StaticObjs.
+
+InstanceObj   Instance nodes are created when a user creates one (or many) 
+         copies of a class, using the "new" command.
+         These classes in turn may instantiate other classes.
+            (Example: A user may manually instantiate several copies of a
+                      molecule, such as a protein, however each of those 
+                      molecules may contain molecular subunits, such as
+                      amino acids, which are automatically instantiated.)
+         Instance variables (such as "$atom:CA") are also associated with 
+         InstanceObjs.
+
+"""
+
+import sys
+from collections import defaultdict
+import operator
+import random
+#import gc
+
+try:
+    unicode
+except NameError:
+    # Python 3
+    basestring = unicode = str
+
+
+#   -- ttree_lex.py --
+# TtreeShlex is a backwards-compatible version of python's standard shlex module.
+# It has the additional member: "self.wordterminators", which overrides 
+# the "self.wordchars" member.  This enables better handling of unicode 
+# characters by allowing a much larger variety of characters to appear 
+# in words or tokens parsed by TtreeShlex.  Otherwise it is identical to shlex.
+from ttree_lex import *
+
+
+if sys.version < '2.6':
+    raise InputError('Error: Using python '+sys.version+'\n'
+                     '       Alas, you must upgrade to a newer version of python (2.7 or later).')
+elif sys.version < '2.7':
+    sys.stderr.write('--------------------------------------------------------\n'
+                     '----------------- WARNING: OLD PYTHON VERSION ----------\n'
+                     '  This program is untested on your python version ('+sys.version+').\n'
+                     '  PLEASE LET ME KNOW IF THIS PROGRAM CRASHES (and upgrade python).\n'
+                     '    -Andrew   2014-11-28\n'
+                     '--------------------------------------------------------\n'
+                     '--------------------------------------------------------\n')
+    from ordereddict import OrderedDict
+else:
+    from collections import OrderedDict
+
+
+if sys.version > '3':
+    import io
+else:
+    import cStringIO
+
+
+# We keep track of the program name and version.
+# (This is only used for generating error messages.)
+#g_filename = 'ttree.py'
+g_filename    = __file__.split('/')[-1]
+g_module_name  = g_filename
+if g_filename.rfind('.py') != -1:
+    g_module_name = g_filename[:g_filename.rfind('.py')]
+g_date_str     = '2014-12-19'
+g_version_str  = '0.79'
+
+
+
+
+
+
+
+class ClassReference(object):
+    """ Every class defined by the user (stored in an StaticObj data structure) 
+    may contain references to other classes (ie. other StaticObjs).
+    (Note: All of these StaticObjs are stored in the same tree, the
+     global static tree.)
+    Examples:
+       Whenever an instance of a class is created, this may automatically spawn 
+    the creation of additional classes (which are instantiated because a 'new' 
+    command appeared within the first class's definition).  These are stored in
+    the "StaticObj.instance_commands[i].class_ref" attribute.
+       Similarly, each class (StaticObj) can optionally inherit some of its 
+    traits (consisting of write() and new commands) from one or more 
+    "class_parents" (also StaticObjs).  A list of these parents is stored in the 
+    "StaticObj.class_parents" attribute.  In both cases (self.instance_commands 
+    or self.class_parents) we need to storea pointer to the StaticObj(s) 
+    corresponding to the instance-childen or class-parents.
+    (This stored in self.statobj).
+    However, for the purposes of debugging and interactivity, it is also 
+    convenient to permanently keep track of the string that the user used to 
+    specify the name/location of that class/StaticObj 
+    (stored in self.statobj_str), in addition to the location 
+    in the file where that string occurs (stored in self.srcloc)."""
+
+    __slots__=["statobj_str","srcloc","statobj"]
+
+    def __init__(self, 
+                 statobj_str=None, 
+                 srcloc=None, 
+                 statobj=None):
+        self.statobj_str  = statobj_str
+        if srcloc is None:
+            self.srcloc = OSrcLoc('', -1)
+        else:
+            self.srcloc = srcloc
+        self.statobj = statobj
+
+    #def __repr__(self):
+    #    return repr((self.statobj_str, self.srcloc))
+
+
+
+# "Command"s are tasks to carry out.
+# (...either immediately, or later during instantiation)
+# Commands are used to write to files, create new instances, delete instances,
+# or custom commands to modify an instance of a class.
+# (For example "instance = new Class.move(1,0,0).rot(45,0,0,1)"
+#  The ".move(1,0,0)" and ".rot(45,0,0,1)" commands are "stackable" and 
+#  have similar syntax to member functions in C++, JAVA, Python.)
+
+class Command(object):
+    __slots__=["srcloc"]
+
+    def __init__(self, srcloc=None):
+        self.srcloc = srcloc
+
+    # COMMENTING OUT: "COUNT" AND "ORDER" ARE NO LONGER NEEDED
+
+    #count = 0
+    #def __init__(self, srcloc=None):
+    #    self.srcloc = srcloc
+    #    # The "order" member is a counter that keeps track of the order 
+    #    #  in which the Command data types are created (issued by the user).
+    #    Command.count += 1
+    #    self.order = Command.count
+    #def __lt__(self, x):
+    #    return self.order < x.order
+
+
+
+class WriteFileCommand(Command):
+    """ WriteFileCommand
+
+    filename  This is the name of the file that will be written to
+               when the command is executed.
+    tmpl_list  This is the contents of what will be written to the file.
+               Text strings are often simple strings, however more
+               generally, they can be strings which include other variables
+               (ie templates).  In general, templates are lists of alternating
+               TextBlocks and VarRefs, (with additional tags and data to 
+               identify where they occur in in the original user's files).
+               
+    """
+    __slots__=["filename", "tmpl_list"]
+
+    def __init__(self, 
+                 filename = None,
+                 tmpl_list = None,
+                 srcloc = None):
+        self.filename = filename
+        if tmpl_list is None:
+            self.tmpl_list = []
+        else:
+            Command.__init__(self, srcloc)
+            self.tmpl_list = tmpl_list
+    def __str__(self):
+        if self.filename:
+            return 'WriteFileCommand(\"'+self.filename+'\")'
+        else:
+            return 'WriteFileCommand(NULL)'
+    def __copy__(self):
+        tmpl_list = []
+        CopyTmplList(self.tmpl_list, tmpl_list) #CHECK:IS_MEMORY_WASTED_HERE?
+        return WriteFileCommand(self.filename, tmpl_list, self.srcloc)
+
+
+class InstantiateCommand(Command):
+    """ InstantiateCommand is a simple tuple-like datatype used to 
+    store pairs of names (strings, stored in self.name), 
+    and ClassReferences (see above, stored in self.class_ref).n
+    The "suffix" argument is an optional string which may contain 
+    additional instructions how to instantiate the object.
+
+    """
+
+    __slots__=["name", 
+               "class_ref", 
+               "instobj"]
+
+    def __init__(self,
+                 name = None,
+                 class_ref = None,
+                 srcloc = None,
+                 instobj = None):
+        Command.__init__(self, srcloc)
+        self.name = name
+        #if class_ref is None:
+        #    self.class_ref = ClassReference()
+        #else:
+        self.class_ref = class_ref
+        self.instobj = instobj
+
+    def __str__(self):
+        return 'InstantiateCommand('+self.name+')'
+
+    def __copy__(self):
+        return InstantiateCommand(self.name,
+                                  self.class_ref,
+                                  self.srcloc,
+                                  self.instobj)
+
+
+class DeleteCommand(Command):
+    __slots__=[]
+    def __init__(self,
+                 srcloc = None):
+        Command.__init__(self, srcloc)
+
+    def __str__(self):
+        return 'DeleteCommand()'
+
+    def __copy__(self):
+        return DeleteCommand(self.srcloc)
+
+
+
+
+class StackableCommand(Command):
+    """ StackableCommand is a class for storing commands
+    that effect the environment of the object being created.
+    The combined effect of these commands can be thought of as a "stack"
+    Commands can be pushed on the stack, or popped off
+
+    The actual commands themselves are represented by the "contents" member
+    which is usually a text string.
+    ttree.py does not attempt to understand the content of these commands.
+    That job is left up to the __main___ module.  (IE. whatever script that
+    happens to be importing ttree.py.  If there is no script, and
+    ttree.py IS the main module, then it simply ignores these commands.)
+
+    """
+
+    __slots__=["context_node"]
+
+    def __init__(self,
+                 srcloc,
+                 context_node=None):
+        Command.__init__(self, srcloc)
+        self.context_node = context_node # if multiple stacks are present, then use "context_node"
+                             # as a key to identify which stack you want
+                             # the command to modify
+
+class PushCommand(StackableCommand):
+
+    __slots__=["contents"]
+
+    def __init__(self,
+                 contents,
+                 srcloc,
+                 context_node=None):
+        StackableCommand.__init__(self, srcloc, context_node)
+        self.contents = contents
+
+    def __copy__(self):
+        return PushCommand(self.contents, self.srcloc, self.context_node)
+
+    def __str__(self):
+        return 'PushCommand('+str(self.contents)+')'
+
+class PushRightCommand(PushCommand):
+    __slots__=[]
+    def __init__(self,
+                 contents,
+                 srcloc,
+                 context_node=None):
+        PushCommand.__init__(self, contents, srcloc, context_node)
+
+    def __copy__(self):
+        return PushRightCommand(self.contents, self.srcloc, self.context_node)
+
+    def __str__(self):
+        return 'PushRightCommand('+str(self.contents)+')'
+
+class PushLeftCommand(PushCommand):
+    __slots__=[]
+    def __init__(self,
+                 contents,
+                 srcloc,
+                 context_node=None):
+        PushCommand.__init__(self, contents, srcloc, context_node)
+
+    def __copy__(self):
+        return PushLeftCommand(self.contents, self.srcloc, self.context_node)
+
+    def __str__(self):
+        return 'PushLeftCommand('+str(self.contents)+')'
+
+class PopCommand(StackableCommand):
+    __slots__=["partner"]
+    def __init__(self,
+                 partner,
+                 srcloc,
+                 context_node=None):
+        StackableCommand.__init__(self, srcloc, context_node)
+        self.partner = partner
+
+    def __copy__(self):
+        return PopCommand(self.partner, self.srcloc, self.context_node)
+
+    def __str__(self):
+        return 'PopCommand('+str(self.partner.contents)+')'
+
+class PopRightCommand(PopCommand):
+    __slots__=[]
+    def __init__(self,
+                 partner,
+                 srcloc,
+                 context_node=None):
+        PopCommand.__init__(self, partner, srcloc, context_node)
+        assert((partner is None) or isinstance(partner, PushRightCommand))
+
+    def __copy__(self):
+        return PopRightCommand(self.partner, self.srcloc, self.context_node)
+
+    def __str__(self):
+        return 'PopRightCommand('+str(self.partner.contents)+')'
+
+class PopLeftCommand(PopCommand):
+    __slots__=[]
+    def __init__(self,
+                 partner,
+                 srcloc,
+                 context_node=None):
+        PopCommand.__init__(self, partner, srcloc, context_node)
+        assert((partner is None) or isinstance(partner, PushLeftCommand))
+
+    def __copy__(self):
+        return PopLeftCommand(self.partner, self.srcloc, self.context_node)
+
+    def __str__(self):
+        return 'PopLeftCommand('+str(self.partner.contents)+')'
+
+
+
+
+
+# The ScopeCommand, ScopeBegin, and ScopeEnd commands are useful to designate 
+# which commands belong to a particular class definition (or class instance).
+# (This is useful later on, when a linear list of commands has been created.)
+# They are simply markers an do not do anything.  These classes can be ignored.
+class ScopeCommand(Command):
+    __slots__=["node"]
+
+    def __init__(self,
+                 node,
+                 srcloc):
+        Command.__init__(self, srcloc)
+        self.node = node
+        #self.srcloc = srcloc
+
+    def __copy__(self):
+        return ScopeCommand(self.node, self.srcloc)
+
+    def __str__(self):
+        if self.node:
+            return 'ScopeCommand('+self.node.name+')'
+        else:
+            return 'ScopeCommand(None)'
+
+class ScopeBegin(ScopeCommand):
+    __slots__=[]
+    def __init__(self, node, srcloc):
+        ScopeCommand.__init__(self, node, srcloc)
+    def __copy__(self):
+        return ScopeBegin(self.node, self.srcloc)
+    def __str__(self):
+        if self.node:
+            return 'ScopeBegin('+NodeToStr(self.node)+')'
+        else:
+            return 'ScopeBegin(None)'
+
+class ScopeEnd(ScopeCommand):
+    __slots__=[]
+    def __init__(self, node, srcloc):
+        ScopeCommand.__init__(self, node, srcloc)
+    def __copy__(self):
+        return ScopeEnd(self.node, self.srcloc)
+    def __str__(self):
+        if self.node:
+            return 'ScopeEnd('+NodeToStr(self.node)+')'
+        else:
+            return 'ScopeEnd(None)'
+
+
+
+# COMMENTING OUT: NOT NEEDED AT THE MOMENT
+#class VarAssignCommand(Command):
+#    """ VarAssignCommand
+#
+#    This class is used whenever the user makes an explicit request to assign
+#    a variable to a value (values are text strings).
+#
+#    var_ref    The variable name (tecnically speaking, I call this
+#                 a variable descriptor string and it includes at least one of 
+#                 the following: the name of a leaf node, a category node name,
+#                 and category name)
+#               the location in the file where variable appears, and (eventually
+#               after subsequent lookup), references to the leaf_node, cat_node,
+#               "Category", and "VarBinding" data structures associated with it.
+#    text_tmpl  Text strings are often simple strings, however more
+#               generally, they can be strings which include other variables
+#               (ie templates).  In general, templates are lists of alternating
+#               TextBlocks and VarRefs, (with additional tags and data to 
+#               identify where they occur in in the original user's files).
+#               
+#    """
+#    __slots__=["var_ref","text_tmpl"]
+#
+#    def __init__(self,
+#                 #command_name = '=',  <-- ?!?
+#                 var_ref = None,
+#                 text_tmpl=None):
+#        Command.__init__(self, srcloc)
+#        self.var_ref = var_ref
+#        self.text_tmpl = text_tmpl
+
+
+
+class ModCommand(object):
+    __slots__=["command","multi_descr_str"]
+    def __init__(self,
+                 command,
+                 multi_descr_str):
+        self.command = command
+        self.multi_descr_str = multi_descr_str
+
+    def __str__(self):
+        return 'ModCommand('+str(self.command)+')'
+
+    def __copy__(self):
+        return ModCommand(self.command.__copy__(), self.multi_descr_str)
+        
+
+
+
+def CopyTmplList(source_tmpl_list, dest_cpy):
+    for entry in source_tmpl_list:
+        if isinstance(entry, TextBlock):
+            dest_cpy.append(entry) # Then make a shallow copy
+                                          # (pointer assignment) to the text
+                                          # block (Text blocks do not change
+                                          # during instantiation.)
+        elif isinstance(entry, VarRef):
+            assert(len(entry.prefix)>0)
+            if entry.prefix[0] == '@': # '@' vars refer to static data
+                dest_cpy.append(entry) # Then make a shallow copy
+                                          # pointer assignment) to the static
+                                          # variable. (Static variables do
+                                          # not change during instantiation.)
+
+            elif entry.prefix[0] == '$': # new '$' vars are created 
+                                         # during every instantiation.
+
+                # var_refs do change when you instantiate them.  So 
+                # create a new VarRef object, and copy the attributes.
+                var_ref = VarRef(entry.prefix,
+                                 entry.descr_str,
+                                 entry.suffix,
+                                 entry.srcloc)
+                                 # Note: for instance variables ('$' vars)
+                                 #       "entry.nptr" should not contain
+                                 #       any data yet, so we just ignore it.
+                                 # I assert this below:
+                assert((entry.nptr.cat_node is None) and
+                       (entry.nptr.leaf_node is None))
+
+                dest_cpy.append(var_ref)
+            else:
+                assert(False) # prefix[0] should be either '@' or '$'
+        else:
+            assert(False) # type(entry) should be either TextBlock or VarRef
+
+
+
+
+
+
+
+def RecursiveJoin(tokens_expr, delimiter = ''):
+    """ RecursiveJoin() converts a tree-like list/tuple of tokens, for example:
+    ['a ', ('tree', '-', ['like', 'container']), [[' '], 'of'], ' strings']
+    to an ordinary string, eg: 
+    'a tree-like container of strings'
+    This behavees similarly to  "reduce(lambda a, b: a+b, tokens)", 
+    except that it works with arbitrarily nested lists/tuples."""
+    text = ''
+    if isinstance(tokens_expr, basestring):
+        return tokens_expr
+    else:
+        text_lstr = []
+        for i in range(0, len(tokens_expr)):
+            text.append( TokensToStr(tokens_expr[i]) )
+        return ''.join(text_lstr, delimiter)
+
+
+
+
+
+
+#----------------------------------------------------------
+#----------------------------------------------------------
+#    The following code is specific to ttree.
+#
+#    (Up until this point, we have only defined 
+#    a few simple general text parsing routines.)
+#----------------------------------------------------------
+#----------------------------------------------------------
+
+
+
+def PtknsToStr(path_tokens):
+    """ 
+    There are three ways to store paths:
+      As a single string: '/Protein/Phe/Ca'  <- the format entered by the user
+      As a list of tokens ['Protein', 'Phe', 'Ca'] <- split into tokens
+      As a list of nodes in a tree (pointers to nodes in a tree hierarchy)
+    This function converts between the first two formats.
+    """
+    text = ''
+    if len(path_tokens) > 0:
+        text = path_tokens[0]
+        for i in range(1, len(path_tokens)):
+            text += '/' + path_tokens[i]
+    else:
+        text = ''
+    return text
+
+
+
+def StrToPtkns(path_string):
+    """ The inverse of PtknsToStr(), this function splits a string like
+        '/usr/local/../bin/awk' into ['usr','local','..','bin','awk'].
+        For illustrative purposes only. Use text.split('/') directly instead."""
+    return orig_text.split('/')
+
+
+
+def FindChild(name, node, dbg_loc):
+    """ FindChild looks over the list of node.children to find a child
+    which matches the name given in the first argument.
+    If it is not found, it returns None.
+       Note: I have not yet specified what kind of nodes FindChild() operates
+    on.  Both StaticObjs and InstanceObjs have self.children and self.parent.
+    However only StaticObjs have "self.class_parents". 
+    ("class_parents" are "parents" in the object-oriented sense.)
+    If "node" (2nd argument) happens t be an StaticObj, this means it also
+    We must search over the children of these class_parents as well.
+
+          Terminology used here differs from Object Oriented Programming
+
+    Children in node.children are not children in the object-oriented 
+    programming sense.  However, in OOP, "children" are objects that share all
+    of the traits of their ancestors (and may have additionl traits as well).
+    I have implemented OOP style children and parents, but this informtion
+    is stored in "node.class_parents", instead of "node.parents".
+       For comparison, instantiated nodes (InstanceObjs) are different.  Altough 
+    instantiated classes (InstanceObjs) have access to the attributes of the 
+    class_parents of the StaticObjs that define them, they do not remember the 
+    ownership of that data.  (It just gets merged with their own member data,
+    including their .children.)
+       Hence we must treat StaticObjs carefully because their are two ways we can
+    access child data.  We should loop over both of them.  We do that below:
+    """
+
+    child = node.children.get(name)
+
+    if child:
+        return child
+
+    if isinstance(node, StaticObj):
+
+        # The object-oriented inheritance stuff appears here.
+        # If you don't care about OOP or inheritance, 
+        # then comment out the loop that follows:
+
+        # Search recursively over the "children" (ie attributes or members)
+        # belonging to any OOP ancestors of this node.
+        for class_parent in node.class_parents:
+            child = FindChild(name, class_parent, dbg_loc)
+            if child != None:
+                return child
+        for namespace_node in node.namespaces:
+            child = FindChild(name, namespace_node, dbg_loc)
+            if child != None:
+                return child
+    else:
+        assert(isinstance(node, InstanceObjBasic))
+
+    # Otherwise, a child name match was not found
+    return None
+
+
+
+
+
+def FollowPath(path_tokens, starting_node, dbg_loc):
+    """ FollowPath() returns the "last_node", a node whose position in the
+        tree is indicated by a list of path_tokens, describing the names
+        of nodes connecting "starting_node" to "last_node".
+        If it one of the strings in the list of path_tokens turns out
+        not to match then names of classes in the tree, then this function
+        returns the last_node that did match before the error occurred,
+        as well as an integer which stores the number of tokens in
+        the path_tokens list which were successfully processed.
+        In other words, the list of node naes is not a full path, but the 
+        relative path that takes you from one node (not necessarily the root) 
+        to another.  Return Value:
+           Ideally, each node in the list should be a parent or a child of the 
+        previous node. (See comment for PathTokensToStr(), for more details.)
+        This function returns the number of path_tokens successfully 
+        parsed.  Under normal termination, this is len(path_tokens).
+        If the path can not be followed (because at some point, a child 
+        or parent does not exist), then this function returns a number
+        smaller than len(path_tokens).
+        We let the caller handle undefined paths. """
+
+    #print('    FollowPath() invoked on: ', path_tokens)
+
+    if len(path_tokens) == 0:
+        return 0, starting_node
+
+    node = starting_node
+    # Is this path a relative path, or a full path?
+    # If the path-string began with '/', then it's a full path.  This means 
+    # that after processing by split('/'), the first token will be ''
+    # Example:       path_tokens='/Prot/Alanine'.split('/')
+    #            --> path_tokens[0] == ''
+    if path_tokens[0] == '':
+        # In that case, then take us to the root node:
+        while node.parent != None:
+            node = node.parent
+            #sys.stdout.write('FollowPath(): Retreating to node \"'+node.name+'\"\n')
+        i0 = 1 # <- We've just processed the first token.  Skip over it later.
+    else:
+        i0 = 0
+
+
+    i = i0
+    while i < len(path_tokens):
+
+        if path_tokens[i] == '..':
+            if node.parent is None:
+                return i, node # <-return the index into the token list
+                               #   Caller will know that something went awry
+                               #   if the return value is not equal to the
+                               #   length of the token list
+            else:
+                node = node.parent
+            i += 1
+
+        elif path_tokens[i] == '...':
+
+            node_before_ellipsis = node
+            if i == len(path_tokens)-1:
+                return i, node_before_ellipsis
+
+            search_target = path_tokens[i+1]
+            # Now search over the "children" of this node 
+            # for one who's name matches path_tokens[i]. 
+            # If not found, then move up to the parent node's children. 
+            # (This is not an exhaustive tree search. Only the nodes which 
+            #  are immediate children of this node's parents are searched.)
+            while node != None:
+                child = FindChild(search_target, node, dbg_loc)
+                if child is None:
+                    node = node.parent 
+                else:
+                    node = child
+                    break
+
+            if node is None:
+                #   Caller will know that something went awry if the return
+                #   value is not equal to the length of the token list.
+                return i, node_before_ellipsis
+
+            i += 2
+
+        elif path_tokens[i] in ('','.'):  # <-Note we ignore empty tokens from now on.
+            # (Same convention is used in specifying a 
+            # directory in a filesystem, eg. using /usr/local
+            # or /usr//local or /usr/./local.  These are all equivalent.)
+            i += 1
+
+        else:
+
+            # Now search over the "children" of this 
+            # node for one who's name matches path_tokens[i].
+            child = FindChild(path_tokens[i], node, dbg_loc)
+
+            if child is None:
+                # In that case, return with the node_list incomplete.
+                # Let the caller check to see if something went wrong.
+                return i, node # <-return the index into the token list (i)
+                          #   Caller will know that something went awry
+                          #   if the return value is not equal to the
+                          #   length of the token list
+            else:
+                node = child
+
+            i += 1
+
+            if node.IsDeleted():
+                #sys.stderr.write('(debug_msg: encountered deleted node: \"'+node.name+'\")\n')
+                break
+
+    return len(path_tokens), node
+
+
+
+
+
+def PtknsToNode(path_tokens, starting_node, dbg_loc):
+    """ PtknsToNode() is identical to def FollowPath() except
+    that it raises syntax-error exceptions if the path is undefined."""
+
+    i_last_ptkn, last_node = FollowPath(path_tokens, starting_node, dbg_loc)
+
+    if i_last_ptkn < len(path_tokens):
+        #assert(isinstance(last_node,StaticObj)) <--why did I assert this? seems wrong
+
+        if (last_node.parent is None) and (path_tokens[i_last_ptkn] == '..'):
+            #In that case, we tried to back out beyond the root of the tree.
+            raise InputError('Error('+g_module_name+'.PtknsToNode()):\n'
+                             '        Invalid variable/class name:\n'
+                             '        \"'+PtknsToStr(path_tokens)+'\" located near '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)+'\n'
+                             '       There are too many \"..\" tokens in the path string.')
+
+        elif path_tokens[i_last_ptkn] == '...':
+            if i_last_ptkn+1 == len(path_tokens):
+                raise InputError('Error('+g_module_name+'.PtknsToNode()):\n'
+                                 '       Error in '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)+'\n'
+                                 '       Expected name following \"...\"\n')
+            else:
+                search_target = path_tokens[i_last_ptkn+1]
+                #In that case, we were unable to find the node referenced by "..." 
+                raise InputError('Error('+g_module_name+'.PtknsToNode()):\n'
+                                 '       Class or variable \"'+search_target+'\" not found\n'
+                                 '       in this context: \"'+PtknsToStr(path_tokens)+'\"\n'
+                                 '       located near '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno))
+
+        else:
+            #Then the reason is: The string in path_tokens[i_last_ptkn]
+            #was supposed to be a child of last_node but a child
+            #of that name was not found.
+            err_msg = 'Error('+g_module_name+'.PtknsToNode()):\n'+\
+                      '    Undefined variable/class name:\n'+\
+                      '       \"'+PtknsToStr(path_tokens)+'\",\n'+\
+                      '    This occured near or before '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)+'\n'+\
+                      '    (Specifically \"'+path_tokens[i_last_ptkn]+\
+                      '\" is not a subordinate of \"'+MaxLenStr(last_node.name,'/')+'\".)\n'+\
+                      '    This may be due to a typo located here or earlier.\n'+\
+                      '    It may also occur if you deleted the object earlier.  (Referring to a\n'+\
+                      '        deleted object is only forgiven when using [0-9] or [0:10] notation.)\n'+\
+                      '    If this object refers to an array you must use brackets []\n'+\
+                      '    to explicitly specify the element(s) you want from that array.\n'+\
+                      '    (To select multiple elements, you can use [*] or [0-9] or [0:10].)\n'
+                   
+            if (path_tokens[i_last_ptkn] in NodeToPtkns(last_node)):
+                err_msg += '\nIn this case:\n'+\
+                           '    It seems like you may have omitted a } character somewhere before:\n'+\
+                           '    '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)
+            raise InputError(err_msg)
+        assert(False) # One of the two conditions above should be true.
+
+    return last_node
+
+
+
+
+
+def StrToNode(obj_name, starting_node, dbg_loc):
+    path_tokens = obj_name.split('/')
+    return PtknsToNode(path_tokens, starting_node, dbg_loc)
+
+
+
+def NodeListToPtkns(node_list, dbg_loc=None):
+    assert(len(node_list) > 0) #The path must contain at least the starting node
+    path_tokens = [node_list[0].name]
+    for i in range(1, len(node_list)):
+        if node_list[i] == node_list[i-1].parent:
+            path_tokens.append('..')
+        else:
+            path_tokens.append(node_list[i].name)
+            # Now check to make sure the user supplied consistent information:
+            if (node_list[i] not in node_list[i-1].children.values()):
+                raise InputError('Error('+g_module_name+'.NodeListToPtkns()):\n'
+                                 '        Undefined variable/class name:\n'
+                                 '        \"'+PtknsToStr(path_tokens)+'\" located near '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)+'\n'
+                                 '       (\"'+path_tokens[i]+'\" is not subordinate to \"'+MaxLenStr(node_list[i-1].name,'/')+'\")\n'
+                                 '       This could be an internal error.')
+    return path_tokens
+
+
+
+def NodeListToStr(node_list, dbg_loc=None):
+    assert(len(node_list) > 0) #The path must contain at least the starting node
+    path_str = node_list[0].name
+    for i in range(1, len(node_list)):
+        if node_list[i] == node_list[i-1].parent:
+            path_str += '/..'
+        else:
+            path_str += '/' + node_list[i].name
+            # Now check to make sure the user supplied consistent information:
+            if (node_list[i] not in node_list[i-1].children.values()):
+                err_msg = 'Error('+g_module_name+'.NodeListToStr()):\n'+\
+                          '    Invalid variable/class name:\n' +\
+                          '    \"'+PtknsToStr(path_tokens)+'\"'
+                if dbg_loc != None:
+                    err_msg += ' located near '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)
+                err_msg += '\n' +\
+                           '       (\"'+node_list[i].name+'\" is not a subordinate of \"'+MaxLenStr(node_list[i-1].name,'/')+'\")\n'+\
+                           '    This could be an internal error.'
+                raise InputError(err_msg)
+    return path_str
+
+
+
+def NodeToPtkns(node):
+    ptkns = []
+    nd = node
+    while nd != None:
+        ptkns.append(nd.name)
+        nd = nd.parent
+    ptkns.reverse()
+    return ptkns
+
+
+
+def NodeToStr(node):
+    ptkns = NodeToPtkns(node)
+    assert(len(ptkns) > 0)
+    if node.parent is None:
+        assert(node.name == '')
+        return '/'
+    path_str = ptkns[0]
+    i = 1
+    while i < len(ptkns):
+        path_str += '/'+ptkns[i]
+        i += 1
+    return path_str
+
+
+
+def CatLeafNodesToTkns(cat_name, cat_node, leaf_node, dbg_loc):
+    assert((cat_node != None) and (leaf_node != None))
+    assert((cat_name != None) and  (cat_name != ''))
+
+    # Determine the path of the cat node
+    cat_node_ptkns = NodeToPtkns(cat_node)
+    cat_node_ptkns.append(cat_name+':')
+
+    # Determine the path of the leaf node (which should inherit from cat)
+    deleted = False
+    leaf_node_ptkns = []
+    if cat_node != leaf_node:
+        node = leaf_node
+        while node.parent != None:
+            if node.IsDeleted():
+                deleted = True
+                leaf_node_ptkns.append('DELETED_'+node.name)
+                break
+            leaf_node_ptkns.append(node.name)
+            if node.parent == cat_node:
+                break
+            node = node.parent
+        leaf_node_ptkns.reverse()
+
+        if not deleted:
+            # Check that leaf inherits from cat.  If not, print error.
+            if ((node.parent != cat_node) and (node != cat_node)):
+                err_msg = 'Error('+g_module_name+'.CatLeafNodesToPtkns()):\n'+\
+                          '      Invalid variable (category:leaf) pair\n'
+                if dbg_loc != None:
+                    cat_node_str = NodeToStr(cat_node)
+                    leaf_node_str = NodeToStr(leaf_node)
+                    err_msg += '    located near '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)+'\n'+\
+                               '    (\"'+leaf_node.name+'\" is not in the scope of \"'+cat_node_str+'/'+cat_name+':\")\n'+\
+                               '    This will happen if you used the \"category\" command to manually\n'+\
+                               '    create a category/counter which is not defined globally.\n'+\
+                               '\n'+\
+                               '    Note: Using the analogy of a unix style file system, \n'+\
+                               '    the problem is that \"'+leaf_node_str+'\"\n'+\
+                               '    is not a subdirectory of \"'+cat_node_str+'\".\n'+\
+                               '\n'+\
+                               '    Note: This often occurs when \".../\" is used. In that case, you may\n'+\
+                               '    be able to avoid this error by referring to your variable explicitly\n'+\
+                               '    by using chains of \"../\" tokens in the path instead of \".../\".\n'
+                               #'       Make sure that your variable you are using is defined in \n'+\
+                               #'       an environment (currently \"'+leaf_node_str+'\")\n'+\
+                               #'       which lies WITHIN the environment where the category was defined.\n'+\
+                               #'       (currently \"'+cat_node_str+'\").\n'
+                    raise InputError(err_msg)
+    else:
+        err_msg = 'Warning: Strange variable path'
+        if dbg_loc != None:
+            err_msg += ' near '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)
+        err_msg += '\n' +\
+            '    The category and leaf nodes for variable \"'+cat_name+':'+leaf_node.name+'\" are the same.\n'+\
+            '    Check to see that this variable is behaving the way you intended.\n'+\
+            '    (It\'s possible this could be an internal error in the program.)\n'
+        sys.stderr.write(err_msg)
+
+    # Merge the list of strings together into a single string:
+    return cat_node_ptkns + leaf_node_ptkns
+
+
+
+def CanonicalCatName(cat_name, cat_node, dbg_loc=None):
+    # Determine the path of the cat node
+    tkns = NodeToPtkns(cat_node)
+    tkns.append(cat_name)
+    #full_cat_name = tkns[0]
+    #for i in range(1,len(tkns)):
+    #    full_cat_name += '/'+tkns[i]
+    #  better way:
+    return '/'.join(tkns)
+
+
+    
+def CanonicalDescrStr(cat_name, cat_node, leaf_node, dbg_loc=None):
+    tkns = CatLeafNodesToTkns(cat_name, cat_node, leaf_node, dbg_loc)
+    descr_str = tkns[0]
+    for i in range(1, len(tkns)):
+        if (len(descr_str)>0) and (descr_str[-1] == ':'):
+            descr_str += tkns[i]
+        else:
+            descr_str += '/'+tkns[i]
+    return descr_str
+
+
+
+def CollapsePath(path_tokens):
+    """
+    CollapsePath() takes a list of Strings argument representing a 
+    directory-like path string 
+    (for example '/SUB1A/Sub2A/../Sub2B/sub3b/../sub3c/entry'), 
+    and replaces it with a version which should contain no '..' patterns. 
+    (In the example above, it returns /SUB1A/Sub2B/sub3c/entry')
+    """
+    new_ptkns = []
+    ndelete = 0
+    i = len(path_tokens)-1
+    while i >= 0:
+        if path_tokens[i] == '..':
+            ndelete += 1
+        else:
+            if (ndelete > 0) and (path_tokens[i] != ''):
+                # Note: "path_tokens[i] != '')"  means "/a/b//c" <-> "/a/b/c"
+                ndelete -= 1
+            else:
+                if len(path_tokens[i]) > 0: 
+                    new_ptkns.append(path_tokens[i])
+        i -= 1
+    new_ptkns.reverse()
+
+    if ndelete > 0:
+        return ndelete  # <-- useful to let caller know an error ocurred
+
+    return new_ptkns
+
+
+
+
+
+def FindCatNode(category_name, current_node, srcloc):
+    """ Search upwards (toward the ancester nodes), looking for a node
+    containing a category matching category_name (first argument).
+    Useful when the user specifies a category name, but neglects to 
+    specify which node it was defined in.
+    Note: there is no gaurantee that the category node returned by this function
+          contains an entry in it's "categories" list corresponding to this
+          category name.  You must check for this condition and handle it."""
+    cat_node = None
+    node = current_node
+    while True:
+        if category_name in node.categories:
+            cat_node = node
+            break
+        elif node.parent != None:
+            node = node.parent
+        else:
+            # node.parent is None,    ... we're done
+            break
+
+    if cat_node is None:
+        assert(node.parent is None)
+        #sys.stderr.write('Warning near ' +
+        #                 ErrorLeader(srcloc.infile, 
+        #                             srcloc.lineno)+'\n'+
+        #                 '       no category named \"'+category_name+'\" found.\n'+
+        #                 '       Creating a new global category: /'+
+        #                 category_name+':\n')
+        cat_node = node # the global node
+
+    assert(cat_node != None)
+
+    return cat_node
+
+
+def RemoveNullTokens(in_ptkns):
+    """This function just gets rid of useless empty tokens in the path ('', '.')
+       (However if '' appears at the beginning of a path, we leave it alone.)
+
+    """
+    out_ptkns = []
+    for i in range(0,len(in_ptkns)):
+        if ((in_ptkns[i] != '.') and
+            ((in_ptkns[i] != '') or (i==0))):
+            out_ptkns.append(in_ptkns[i])
+    # (I'm sure there are ways to write this in python 
+    #  using fewer lines of code.  Sigh.)
+    return out_ptkns
+            
+
+
+def DescrToCatLeafPtkns(descr_str, dbg_loc):
+    """  
+        Review: Variables in this program have three parts:
+     1) A variable category name (designating the type of variable).
+     2) A variable category path, which consists of a node which is an ancestor 
+        of the variable leaf (1) in the tree
+     3) A variable name ("leaf"), which refers to a node in the tree
+        (either a static type tree or instance tree)
+
+       DescrToCatLeafPtkns() takes a string describing a variable, 
+    as it appears in a template     (ie, a write() command, once it has been 
+    stripped of it's '$' or '@' prefix, and surrounding {} brackets)
+    ...and divides it into strings which specify the location of that leaf in
+    a static or instance tree, in addition to the name and location of the
+    category node.  Descriptor examples for atoms in water:
+              "AtomType:/Water/O",  There are only 2 --types-- of atoms in 
+              "AtomType:/Water/H",  a water molecule. We identify them this way.
+              "AtomID:O"     However each water molecule has 3 atoms, and we 
+              "AtomID:H1"    can give each atom in each water molecule a unique 
+              "AtomID:H2"    AtomID number.  "AtomID:H2" is the id number of the
+                             second hydrogen atom in the current water molecule.
+
+      ---- Output:  This function returns a 3-tuple: ----
+
+    leaf_ptkns  The name of the variable's leaf node, as well as the list of 
+               tokens denoting the path (named list of nodes) which lead to it.
+    cat_name   The name of the variable category (no path information)
+    cat_ptkns   A --suggestion-- for where to find the node containing the
+               category mentioned in "cat_name".  Same format as leaf_ptkns.
+
+    Examples:
+    "AtomType:/Water/O"  cat_name='AtomType', cat_path=[], leaf_ptkns=['','Water','O']
+    "AtomType:/Water/H"  cat_name='AtomType', cat_path=[], leaf_ptkns=['','Water','H']
+
+    "AtomID:O"       cat_name='AtomID', cat_path=[], leaf_ptkns=['O']
+    "AtomID:H1"      cat_name='AtomID', cat_path=[], leaf_ptkns=['H1']
+    "AtomID:H2"      cat_name='AtomID', cat_path=[], leaf_ptkns=['H2']
+    "mol:/"        cat_name='mol', cat_path=[], leaf_ptkns=['']
+    "mol:"         cat_name='mol', cat_path=[], leaf_ptkns=[]
+    "mol:../"      cat_name='mol', cat_path=[], leaf_ptkns=['..']
+    "../mol"       cat_name='mol', cat_path=[], leaf_ptkns=['..']
+    "$/peptide[3]/ResID:res[25]"  cat_name='ResID', cat_path=['', 'peptide[3]'], leaf_ptkns=['res[25]']
+
+    """
+
+    split_colon = descr_str.split(':')
+    if len(split_colon) > 2:
+        raise InputError('Error('+g_module_name+'.DescrToCatLeafPtkns())\n'
+                         '       Error near '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)+'\n\n'
+                         '       Bad variable descriptor: \"'+descr_str+'\"\n'+
+                         '       There can be at most one \':\' character in a variable descriptor.\n')
+    # ---- Are we using colon syntax (example '$atom:H1')? 
+    elif len(split_colon) == 2:
+        # The category name = text after the last '/' (if present)and before ':'
+        cat_ptkns  = split_colon[0].split('/')
+        cat_name   = cat_ptkns[-1]
+        # The text before that is the suggested (category) path 
+        cat_ptkns  = cat_ptkns[:-1] 
+        # if len(cat_ptkns) == 0:
+        #    cat_ptkns.append('.')
+
+        # The remaining text is the path leading to the leaf node.
+        if split_colon[1] != '':
+            leaf_ptkns = split_colon[1].split('/')
+        else:
+            leaf_ptkns = []
+
+        if (cat_name == ''):
+            raise InputError('Error('+g_module_name+'.DescrToCatLeafPtkns()):\n'
+                             '       Error near '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)+'\n\n'
+                             '       Bad variable descriptor: \"'+descr_str+'\"\n')
+    else:
+        # ---- Are we using colon-less syntax (example: "$../mol") ?
+        ptkns = split_colon[0].split('/')
+        cat_name  = ptkns[-1] # last token (eg. "mol") is the cat_name
+        leaf_ptkns = ptkns[:-1] # the rest is the leaf's path ("..")
+        if len(leaf_ptkns) == 0:
+            leaf_ptkns.append('.')
+        #cat_ptkns  = ptkns[:-1] # the same goes for the cat path suggestion
+        #if len(cat_ptkns) == 0:
+        #    cat_ptkns.append('.')
+        cat_ptkns  = []
+
+
+
+    #  On 2012-8-22, I commented out this line:
+    #return cat_name, RemoveNullTokens(cat_ptkns), RemoveNullTokens(leaf_ptkns)
+    #  and replaced it with:
+
+    return cat_name, RemoveNullTokens(cat_ptkns), leaf_ptkns
+
+
+
+
+
+
+
+
+def DescrToCatLeafNodes(descr_str, 
+                        context_node, 
+                        dbg_loc, 
+                        create_missing_nodes=False):
+    """
+    Variables in ttree correspond to nodes in a tree 
+    (and also categories to which they belong). 
+    DescrToCatLeafNodes() reads the name of a variable,
+    (its descriptor) and determines where in the tree
+    does this variable reside, and what is it's category?
+    This function is the heart of ttree because it is
+    the function used to interpret ttree variable syntax.
+    (It is very messy right now. I will clean up the code later. AJ 2011-9-06)
+
+       Arguments:
+    descr_str    The complete name that the user gave 
+                 to the variable. (Excluding '$' or '@')
+
+    context_node  The class (node) in which the variable
+                  was used.  descr_str is interpeted 
+                  relative to this context.  (This argument
+                  is similar to the current directory
+                  in which a command was issued in unix.)
+
+    dbg_loc      The location in the user's input file(s)
+                 where this variable is referred to.
+
+    create_missing_nodes
+                 If we lookup a variable whose leaf node
+                 does not exist yet, should we create it?
+                 Setting this argument to "True" allows
+                 us to augment the tree to add nodes 
+                 corresponding to variables.
+
+
+
+    -- Here is a greatly simplified version of DescrToCatLeafNodes(): --
+
+    def DescrToCatLeafNodes(descr_str, context_node, dbg_loc):
+       cat_name, cat_ptkns, leaf_ptkns = DescrToCatLeafPtkns(descr_str, dbg_loc)
+       cat_node = PtknsToNode(cat_ptkns, context_node, dbg_loc)
+       if len(cat_ptkns) > 0:
+           leaf_node = PtknsToNode(leaf_ptkns, cat_node, dbg_loc)
+       else:
+           leaf_node = PtknsToNode(leaf_ptkns, context_node, dbg_loc)
+       return cat_name, cat_node, leaf_node
+
+    (This version works, but it does not handle "..." corectly,
+    and it does not create missing nodes when needed.)
+
+
+    -- Here is a (probably unnecessary) review of terminology: --
+
+    Descriptor String:
+    The first argument ("descr_str") is a descriptor string.
+    A descriptor string typically contains ":" and "/" 
+    characters to to divide the string into pieces in order
+    to identify a category name, category node, and leaf node.
+    Conceptually, the variable's NAME is the leaf node.
+    The variable's TYPE is the category (node and name).
+
+    Node:
+    Nodes are used to represent both class objects and variable names
+      1) class objects 
+    Each type of class objects is represented by an StaticObj.
+    Each instantiated object is represented by an InstanceObj.
+      2) variable names (leaf nodes)
+    However variable names are also represented using either
+    StaticObjs (for @ static variables) or
+    InstanceObjs (for $ instance variables)
+    Again, all variables in ttree are members of a class object.
+    In this case, the name of the node corresponds to the variable's
+    name, and it's position in the tree refers to the class to which 
+    it belongs.
+    However "leaf nodes" do not uniquely identify the 
+    actual variable itself. A single node can refer to two different 
+    variables if they are in different categories.
+    All 3 identifiers (leaf node, category node, category name)
+    are needed to uniquely identify a ttree variable.  See below.
+
+    Ptkn (Path Token) 
+    Strings containing multiple '/' characters are typically used
+    to identify the location of the category and leaf nodes in the
+    tree (ie the path to the node).  The '/' characters are 
+    delimiters which break up the string into small pieces, (which 
+    are usually the names of classes).  
+    These pieces are called "path tokens" or "ptkns"
+
+    Leaf Node:    
+    It exists as a node in a tree (instead of a simple string)
+    because, just like member variables in a class in an
+    object oriented programming language (or in a C struct)
+    language, variables in ttree belong to the class in 
+    which they are defined.  The node's location in the 
+    tree represents which class it belongs to.
+    If a variable's leaf node name 
+    refers to a node which does no exist yet, then we create it
+    (assuming the "create_missing_nodes" argument is "True").
+
+    Category Node/Name:
+    Categories are a peculiar feature of ttree.  Categories
+    are groups of variables that share the same counter when
+    numeric values are automatically given to each variable.
+    So you can think of a category as a counter with a name.
+    Variables in different categories have different counters,
+    and are assigned numeric values independently. 
+    Consequently two variables in different categories 
+    may be assigned the same number.  But two variables 
+    in the same category are always given unique values.
+    Counters are typically global, but can have local scope.
+    (ie, only defined within a Class, or an instantiated 
+     class, and whatever other classes are nested or
+     instantiated beneath it.)  
+    Therefore to identify a counter/category you must specify
+    both a name AND a node. The node identifies the class where 
+    the scope is defined.  It is assumed that the Leaf Node 
+    (see above) lies within this scope (ie. somewhere after
+    it in the tree).
+      Example: local counters are used to keep track of the 
+    residues within in a protein chain. If we use a class to
+    represent the protein, we can create a local residue-
+    counter (category) within that protein.  Then when we 
+    instantiate the protein multiple times, this counter 
+    is reset for every new instance of of the protein.
+
+    """
+
+    cat_name, cat_ptkns, leaf_ptkns = DescrToCatLeafPtkns(descr_str, dbg_loc)
+
+
+
+    # ---- ellipsis hack ----
+    #
+    # Search for class:
+    # Most users expect ttree.py to behave like a 
+    # standard programming language: If the class they are 
+    # instantiating was not defined in this specific 
+    # location, they expect ttree.py to search for
+    # it outwards, first in the parent's environment, 
+    # and then in the parent's parent's environment, 
+    # and so on, until the object is found.
+    # For example, most users expect this to work:
+    # class Res{
+    #   write("Atoms") { 
+    #     $atom:CA @atom:CA 0.123 1.234 2.345
+    #     $atom:CB @atom:CB 1.234 2.345 3.456
+    #   }
+    # }
+    # class Protein{
+    #   write_once("AnglesByType") {
+    #     @angle:backbone @atom:Res/CA @atom:Res/CA @atom:Res/CA
+    # }
+    # Notice that in class Protein, we did not have to specify 
+    # where "Res" was defined because it is defined in the parent
+    # environment (ie. immediately outside Proteins's environment).
+    #    The general way to do this in ttree.py, is to
+    # use ellipsis syntax "@atom:.../Res/CA" symbol.  The 
+    # ellipsis ".../" tells ttree.py to search upwards
+    # for the object to the right of it ("Res")
+    #    In order to make ttree.py behave the way 
+    # most users are expecting, we artificially insert a 
+    # ".../" before the class name here.  (Later on, the
+    # code that processes the ".../" symbol will take
+    # care of finding A.  We don't have to worry about
+    # about doing that now.)
+    #
+    #   I think we only want to do this for variables with path information 
+    # such as "@atom:Res/CA" (which means that leaf_ptkns = ['Res', 'CA']).
+    # For simple variables like "@atom:CA", we don't automatically look upwards 
+    # unless the user eplicitly requests it.
+    #    (That's why we check to make sure that len(leaf_ptkns) > 1 below
+    #     before we insert '...' into the leaf_ptkns.)
+    # In other words, the two variables "@atom:CA" below are treated differently
+    #
+    # A {
+    #   write("Atoms") {
+    #     @atom:CA
+    #   }
+    #   class B {
+    #     write("Atoms") { 
+    #       @atom:CA
+    #     }
+    #   }
+    # }
+    #
+    if ((descr_str.find(':') != -1) and
+        #(not ((len(leaf_ptkns) == 1) and
+        #      (leaf_ptkns[0] == context_node.name))) and
+        #(len(leaf_ptkns) > 0) and 
+        (len(leaf_ptkns) > 1) and
+        (len(leaf_ptkns[0]) > 0) and 
+        (leaf_ptkns[0][0] not in ('.','*','?'))):
+
+        leaf_ptkns.insert(0, '...')
+    # ---- Done with "ellipsis hack" -----
+
+
+
+    #sys.stderr.write(' DescrToCatLeafNodes(): (cat_ptkns, cat_name, lptkns) = ('+
+    #                 str(cat_ptkns)+', \"'+cat_name+'\", '+str(leaf_ptkns)+')\n')
+
+    cat_node   = None
+    cat_start_node  = context_node
+    leaf_start_node = context_node
+
+    if (len(cat_ptkns) > 0):
+        if cat_ptkns[-1] == '...':        
+            # The "..." in this position means trace the path from the
+            # current node (context_node) up to cat_ptkns[:-1].
+            cat_start_node = PtknsToNode(cat_ptkns[:-1], context_node, dbg_loc)
+            # Later on, we will search upwards until we find an ancestor
+            # node containing a category matching cat_name.  This will
+            # be taken care of later.  (See "if cat_node is None:" below.)
+        else:
+            # In this case, the user supplied an explicit path
+            # for the category node.  Find it now.
+            cat_node   = PtknsToNode(cat_ptkns, context_node, dbg_loc)
+            # Whenever the user supplies an explicit path, then
+            # the cat node should be the starting location from
+            # which the leaf path is interpreted.  This nearly 
+            # insures that the leaf node will be an ancestor 
+            # of the category node, which is what we want.
+            leaf_start_node = cat_node
+
+    if cat_node is None:
+        # Otherwise, the user did not indicate where the category
+        # node is defined, but only supplied the category name.
+        # (This is the most common scenario.)
+        # In this case, climb up the tree to the parent
+        # until you find an ancestor with a category whose
+        # name matches cat_name.  
+        cat_node = FindCatNode(cat_name, cat_start_node, dbg_loc)
+
+    if (cat_name not in cat_node.categories):
+        if create_missing_nodes:
+            # If this is the first time we encountered a variable in this 
+            # category (ie if it's the first time we encountered a variable 
+            # with this category's name and node), then we must create a
+            # new entry in the cat_node.categories associative container
+            # (using cat_name as the dictionary key).
+            cat_node.categories[cat_name] = Category(cat_name)
+        else:
+            raise InputError('Error('+g_module_name+'.DescrToCatLeafNodes()):\n'
+                             '       Error near '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)+'\n'
+                             '       Category named \"'+cat_name+'\" not found at\n'
+                             '       position '+NodeToStr(cat_node)+'\n')
+
+
+    # ---------- Now look up the leaf node -----------
+
+
+
+    if (len(leaf_ptkns) > 0) and (leaf_ptkns[-1] == 'query()'):
+        #   Special case: "query()"
+        # Variables named "query()" are not really variables. 
+        # (They are a way for users to query a category's counter.)
+        # But we treat them as such internally. Consequently we
+        # give them unique names to avoid clashes (just in case 
+        # "query()" appears multiple times in the same context).
+        #leaf_ptkns[-1] = '__query__'+dbg_loc.infile+'_'+str(dbg_loc.lineno)
+        leaf_ptkns[-1] = '__query__' + str(dbg_loc.order)
+
+
+
+    # Lookup the path for the leaf:
+    #
+    # Often, the leaf that the path refers to does not 
+    # exist yet.  For example, it is common for a template to
+    # contain a reference to "$atom:CA". If the current context_node
+    # is "/protein1/res22", this means that the leaf should be 
+    # at "/protein1/res22/CA".  (However in this example, "CA" 
+    # is not a class that has been defined yet.  It is the name
+    # of a variable which which may not have even been mentioned 
+    # before.  Think of "CA" as a variable placeholder. 
+    #
+    # So we follow the path tokens as far as we can:
+    i_last_ptkn, last_node = FollowPath(leaf_ptkns, 
+                                        leaf_start_node, 
+                                        dbg_loc)
+
+    # Did we find the node?
+    if i_last_ptkn == len(leaf_ptkns):
+
+        leaf_node = last_node
+
+    else:
+
+        # If we are here, then we did not find the node.
+        # The unrecognized token is stored in
+        #   leaf_ptkns[i_last_ptkn]
+
+        if leaf_ptkns[i_last_ptkn] == '...':
+            # ----------------------------------------------
+            # ----    UGHH  I hate dealing with '...'   ----
+            # ----(Messy code to follow in this section)----
+            # ----------------------------------------------
+            # The "..." means different things depending on
+            # whether or not it is the last token in leaf_ptkns.
+
+            if i_last_ptkn+1 < len(leaf_ptkns):
+                # If "..." is NOT the last token in leaf_ptkns, we
+                # should search for an ancestor of this node who has
+                # a child whose name matches a the requested target
+                # string (located in leaf_ptkns[i_last_ptkn+1])
+                search_target = leaf_ptkns[i_last_ptkn+1]
+                # If such an ancestor exists, then FollowPath() 
+                # should have already found it for us. 
+                #     This means it was not found.
+                # So if there is only one more token in the
+                # list of tokens, then create the needed node
+                if (create_missing_nodes and
+                    (i_last_ptkn+1 == len(leaf_ptkns)-1)):
+                    # Create a new leaf node and link it:
+                    new_leaf_name = leaf_ptkns[-1]
+                    parent_node = last_node
+                    # Is this parent_node an StaticObj? (..or inherit from StaticObj?)
+                    if isinstance(parent_node, StaticObj):
+                        parent_node.children[new_leaf_name] = StaticObj(new_leaf_name, parent_node)
+                    elif isinstance(parent_node, InstanceObj):
+                        parent_node.children[new_leaf_name] = InstanceObjBasic(new_leaf_name, parent_node)
+                    else:
+                        assert(False) # (only 2 types of nodes are possible)
+                    # Now assign the pointer
+                    leaf_node = parent_node.children[new_leaf_name]
+                else:
+                    #In that case, we were unable to find the node referenced by "..." 
+                    raise InputError('Error('+g_module_name+'.DescrToCatLeafNodes()):\n'
+                                     '       Broken path.\n' # containing ellipsis (...)\n'
+                                     '       class/variable \"'+search_target+'\" not found in this\n'
+                                     '       context: \"'
+                                     #+var_ref.prefix + var_ref.descr_str + var_ref.suffix+'\"\n'
+                                     +descr_str+'\"\n'
+                                     '       located near '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno))
+
+
+            else:    # if i_last_ptkn+1 < len(leaf_ptkns):
+
+
+                # If "..." IS the last token, then it means:
+                # we want to search for the CATEGORY NAME,
+                # This is very different.
+                # It means we need to:
+                #   search backwards up the ancestor tree until
+                #   we find an ancestor variable (of last_node)
+                #   which has the right category, (ie until you 
+                #   find an ancestor node with a variable (VarRef) 
+                #   pointing to it with belonging to the correct
+                #   category node and name (determined above).)
+                #  If not found, then use the current context_node.
+
+                assert(cat_name in cat_node.categories)
+                var_bindings = cat_node.categories[cat_name].bindings
+
+                node = last_node
+                while (node != None):
+                    # Recall that cat_node.categories[cat_name]
+                    # is a dictionary whose keys are leaf nodes
+                    # corresponding to the variables in this category.
+                    if node in var_bindings:
+                        # then we found it, and we're done
+                        break
+                    else:
+                        node = node.parent
+
+                if node != None:
+                    leaf_node = node
+
+                else:
+                     # If not found, have it point to the 
+                     # current (context) node.
+                     leaf_node = context_node
+
+            # -----------------------------------------------
+            # -- Finished dealing with '...' in leaf_ptkns --
+            # -----------------------------------------------
+
+
+        elif (create_missing_nodes and
+              ((i_last_ptkn == len(leaf_ptkns)-1) or
+               HasWildCard('/'.join(leaf_ptkns)))):
+
+        #elif (create_missing_nodes and
+        #      (i_last_ptkn == len(leaf_ptkns)-1)):
+
+            # Again, another reason the leaf-node was not found is
+            # that it refers to a leaf node which has not yet been
+            # created.  If the path was valid until up to the last
+            # token, then we sould create a new node with this name.
+            #  -- This is a common scenario.                 --
+            #  -- This is how all new variables are created. --
+            # Anyway, we handle that here:
+
+            # Create a new leaf node and link it:
+            new_leaf_name = leaf_ptkns[-1]
+            new_leaf_name = '/'.join(leaf_ptkns[i_last_ptkn:])
+            parent_node = last_node
+            # Is this parent_node an StaticObj? (..or does it inherit from StaticObj?)
+            if isinstance(parent_node, StaticObj):
+                parent_node.children[new_leaf_name] = StaticObj(new_leaf_name, parent_node)
+            elif isinstance(parent_node, InstanceObj):
+                parent_node.children[new_leaf_name] = InstanceObjBasic(new_leaf_name, parent_node)
+            else:
+                assert(False) # (only 2 types of nodes are possible)
+            # Now assign the pointer
+            leaf_node = parent_node.children[new_leaf_name]
+
+
+        else:
+
+            # Otherwise, the user made a mistake in the path.
+            # Figure out which kind of mistake and print an error.
+
+            if (last_node.parent is None) and (leaf_ptkns[i_last_ptkn] == '..'):
+                #In that case, we tried to back out beyond the root of the tree.
+                raise InputError('Error('+g_module_name+'.DescrToCatLeafNodes()):\n'
+                                 '       Broken path in variable:\n'
+                                 #'       \"'+var_ref.prefix + var_ref.descr_str + var_ref.suffix+'\"\n'
+                                 '       \"'+ descr_str + '\"\n'
+                                 '    located near '+
+                                 ErrorLeader(dbg_loc.infile, 
+                                             dbg_loc.lineno)+'\n'
+                                 '       There are too many \"..\" tokens in the path string.')
+
+
+            else:
+
+                #Then the reason is: The string in leaf_ptkns[i_last_ptkn]
+                #was supposed to be a child of last_node but a child
+                #of that name was not found.
+                raise InputError('Error('+g_module_name+'.DescrToCatLeafNodes()):\n'
+                                 '       Broken path / Undefined variable:\n'
+                                 #'       \"'+var_ref.prefix + var_ref.descr_str + var_ref.suffix+'\"\n'
+                                 '       \"'+ descr_str + '\"\n'
+                                 '    located near '+
+                                 ErrorLeader(dbg_loc.infile, 
+                                             dbg_loc.lineno)+'\n'
+                                 '       Undefined: \"'+PtknsToStr(leaf_ptkns)+'\"\n'
+                                 '       (Specifically \"'+leaf_ptkns[i_last_ptkn]+
+                                 '\" is not a subordinate of \"'+MaxLenStr(last_node.name,'/')+'\")')
+                                 #'\n    This could be a typo or spelling error.')
+
+    return cat_name, cat_node, leaf_node
+
+
+
+
+
+
+
+
+
+def DescrToVarBinding(descr_str, context_node, dbg_loc):
+    """ DescrToVarBinding() is identical to LookupVar(), but it has a name 
+    that is harder to remember.  See comment for LookupVar() below.
+
+    """
+    cat_name, cat_node, leaf_node = DescrToCatLeafNodes(descr_str, 
+                                                        context_node, 
+                                                        dbg_loc)
+
+    if cat_name in cat_node.categories:
+        category = cat_node.categories[cat_name]
+        var_bindings = category.bindings
+        if leaf_node in var_bindings:
+            var_binding = var_bindings[leaf_node]
+        else:
+            raise InputError('Error('+g_module_name+'.DescrToVarBinding()):\n'
+                             '       Error near '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)+'\n'
+                             '       Bad variable reference: \"'+descr_str+'\".  There is\n'
+                             '       There no category named \"'+cat_name+'\" defined for "'+NodeToStr(cat_node)+'\".\n')
+    else:
+        raise InputError('Error('+g_module_name+'.DescrToVarBinding()):\n'
+                         '       Error near '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)+'\n'
+                         '       Bad variable reference: \"'+descr_str+'\".  There is\n'
+                         '       no category named \"'+cat_name+'\" defined for "'+NodeToStr(cat_node)+'\".\n')
+
+    return var_binding
+
+
+
+
+
+# Wrappers:
+
+def LookupVar(descr_str, context_node, dbg_loc):
+    """ LookupVar() looks up a string (a variable descriptor, which is the
+    variable's name, excluding the '$', '@' prefixes and any '{}' brackets.)
+    This function returns the variable's "VarBinding" (the variable-name:value 
+    pair). This is useful for querying or changing the value of a variable.
+        Because nearly all variables are local, you must specify the starting 
+    node (ie. the node corresponding to the class in which this class 
+    or variable was referred to).  This is typically the global node.
+
+    """
+    return DescrToVarBinding(descr_str, context_node, dbg_loc)
+
+
+
+
+def LookupNode(obj_name, starting_node, dbg_loc):
+    """ LookupNode() parses through a string like 
+          '../ClassA/NestedClassB'
+        and returns the corresponding node.
+        Nodes are data types used for representing a class or class instance.
+        They are also used for storing variables.
+          'ClassA/NestedClassB/VariableC'
+        Because nearly all variables are local, you must specify the starting 
+        node (ie. the node corresponding to the class in which this class 
+        or variable was referred to).  This is typically the global node.
+
+        """
+    return StrToNode(obj_name, starting_node, dbg_loc)
+
+
+
+
+
+class SimpleCounter(object):
+    __slots__=["n","nincr"]
+
+    def __init__(self, n0 = 1, nincr = 1):
+        self.n = n0 - nincr
+        self.nincr = nincr
+
+    def query(self):
+        return self.n
+
+    def incr(self):
+        self.n += self.nincr
+
+    def __copy__(self): #makes a (deep) copy of the counter in its current state
+        return SimpleCounter(self.n + self.nincr, self.nincr)
+    
+
+
+
+class Category(object):
+    """
+    Category contains a list of all of the variables which belong
+    to the same category, as well as some supporting information.
+
+       Attributes:
+
+    name         The name of the category (a string)
+
+    bindings     An OrderedDict() containing leaf_node:VarBinding 
+                 (key:value) pairs. Variables are looked up by their leaf node.
+                 The actual variable name (which simply refers to the leaf node)
+                 and values are both stored in the VarBinding data structure.
+
+    counter      A counter object like "SimpleCounter". Each time counter.incr()
+                 is invoked it should return a unique string (typically this is
+                 simply a string representing an integer which is incremented).
+
+    """
+
+    __slots__=["name","bindings","counter","manual_assignments","reserved_values"]
+
+    def __init__(self, 
+                 name = '', 
+                 bindings = None, 
+                 counter = None,
+                 manual_assignments = None,
+                 reserved_values = None):
+
+        self.name = name
+
+        if bindings is None:
+            self.bindings = OrderedDict()
+        else:
+            self.bindings = bindings
+
+        if counter is None:
+            self.counter = SimpleCounter(1,1)
+        else:
+            self.counter = counter
+
+        if manual_assignments is None:
+            self.manual_assignments = OrderedDict()
+        else:
+            self.manual_assignments = manual_assignments
+
+        if reserved_values is None:
+            self.reserved_values = OrderedDict()
+        else:
+            self.reserved_values = reserved_values
+
+
+
+
+
+class StaticObj(object):
+    """  StaticObjs and InstanceObjs:
+
+       The state of the system is stored in two different trees:
+    1) The static tree:
+       StaticObj trees are similar "class" definitions in an OOP language.
+       These trees contains class definitions, and their nested classes,
+       and instructions for how to create new instances (copies) of this class.
+       Nodes in this tree are stored using StaticObjs:
+    2) The instance tree: 
+       This tree contains classes that have been instantiated, and any sub-
+       classes (members or attributes) that are instantiated as a result.
+       This tree is automatically generated by instantiating the root
+       StaticObj.  Nodes in this tree are stored using InstanceObjs.
+
+      StaticObjs and InstanceObjs both contain 
+         "commands" (commands which usually involve instructions 
+                     for writing templates)
+         "categories" (local counters used to assign variables. See below.)
+         "children" (Nested class definitions -NOT- OOP child classes. See below.)
+      StaticObjs also contain
+         "instance_commands"
+         "instance_categories"
+         These three members contain information to create a new instance/copy
+         of this class (how to construct an InstanceObj from an StaticObj).
+
+    StaticObj contains the member function Parse() which builds the global static 
+    tree by parsing the contents of a text file supplied by the user.
+
+    The external function BuildInstanceTree(), creates the global instance tree
+    from the global static tree (a tree of StaticObjs).
+
+    -----  CLASS MEMBERS OF StaticObj: ----
+     0) Name:
+        Every class (object type) has a name.  It is stored in self.name.
+     To make it easier to distinguish the names of classes from the names of
+     individual instances of that class, I recommend using a capital letter
+     for the name of a class type (and lower-case letters for instances).
+
+     1) Commands 
+        Commands are usually instructions for writing templates.
+      Templates are blocks of ordinary text which contain variables.  
+      (Variables in this program consist of variable names, categories, 
+      and (eventually) bound values (usually generated automatically),
+      which will be substituted into the template to generate a text file.)
+      A class can contain multiple templates, each one having a unique name
+      which also happens to be the name of the file that will be created when
+      the template is written.
+      Variants:
+
+          self.commands:
+      Some templates are written immediate after the class is defined
+      (stored in "self.commands").
+      Example: The "write_once()" command.
+
+          self.instance_commands:
+      Other templates are written when an instance/copy of the class is created
+      (stored in "self.instance_commands".
+      Example: The "write()" command.
+
+    2) Children
+          self.children:
+       Class definitions can be defined from within the definition of other
+       ("parent") classes.  These nested classes are referred to as "children".
+       These sub-classes are not "children" in the OOP sense of the word at
+       all (they do not have any of the the traits of their "parents").
+       However in the source code I refer to them as "children" because here 
+       they are implemented as "child" nodes (branches) in the tree-like
+       data-structure used to store class definitions (the static tree).
+
+    3) Categories
+        This is a new concept and is difficult to explain.
+        Recall that each class contains a list of templates containing raw text,
+        interspersed with variables (whose values will determined later).
+        In most cases, variables are assigned to integer values which are 
+        automatically generated by incrementing a counter. Simply put, 
+        "categories" are collections of variables which share the same counter.
+        Within a category, the goal is to assign a unique integer (or other 
+        symbol) to each distinct variable in this category.
+        To avoid name-clashes, variable names have local "scope".
+        This scope is the "leaf_token"
+
+        Categories can be specific to a particular class (node), and any of the
+        classes (nodes) which are nested within it, but by default are global.
+        (This means they "belong" to the global (outermost) node by default.)
+        All the various categories which are defined within a particular
+        StaticObj are stored in self.categories.
+        Static variables (ie. variables with a '@' prefix) are stored this way.
+
+           "self.categories"
+        If a class contains a new category, it means that if any nested 
+        classes defined within that class definition contain (static, '@') 
+        variables whose categories match the category name, their values will 
+        be determined by looking up the couter associated with this category
+        stored locally (here) in self.categories.  All variables belonging
+        to this category are stored in "self.categories[category_name]".
+           "self.instance_categories"
+        Recall that creating a new copy (instance) of a class automatically 
+        creates an InstanceObj in the instance-tree.  InstanceObj's have a 
+        ".categories" attribute of their own, the contents of which are
+        copied from this StaticObj's "self.instance_categories" attribute.
+        Instantiating a new class also spawns the instantiation of any 
+        sub-classes.
+        If any of these "instance children" contain variables whose category
+        names match a category stored in the parent InstanceObj's .categories
+        dictionary, then their values will be determined by that InstanceObj's
+        counter for that category name.
+    4)  Parent: 
+        A link to the parent StaticObj is stored in self.parent.
+
+    """
+
+
+    __slots__=["name",
+               "parent",
+               "children",
+               "categories",
+               "commands",
+               "srcloc_begin",
+               "srcloc_end",
+               "deleted",
+               "class_parents",
+               "namespaces",
+               "instname_refs",
+               "instance_categories",
+               "instance_commands_push",
+               "instance_commands",
+               "instance_commands_pop"]
+
+    def __init__(self, 
+                 name='',
+                 parent=None):
+        """
+        The members/attributes of StaticObj are defined in the comment
+        for StaticObj above.  """
+
+        # The following members are shared by both InstanceObj and StaticObj:
+
+        self.name = name
+
+        self.parent = parent    #For traversing the global static template tree
+
+        self.children = OrderedDict()  # Nested class definitions. 
+
+        self.categories=OrderedDict()  #<- new variable categories that are only defined
+                                 # in the context of this molecule's type definition
+        self.commands=[]         # Commands to carry out (only once)
+
+        ##vb##self.var_bindings=[]     # List of variables assigned to this object.
+
+        self.srcloc_begin = None     # Keep track of location in user files
+        self.srcloc_end   = None     # (useful for error message reporting)
+
+        self.deleted      = False    # Users can delete static objects?
+                                     # (why not?)
+
+        # The following members are not shared with InstanceObj:
+
+        self.class_parents = []  # classes we inherit traits from (this is
+                                 # similar to the parent/child relationship
+                                 # in an object-oriented-programming language)
+
+        self.namespaces = []  # A list of classes we also look in when searching
+                              # for other static nodes or variables. (similar to
+                              # class_parents, but only used for searches.)
+
+        self.instname_refs = {}  # <-- used for debugging to insure that
+                                 #     two instances do not have the same name
+
+        self.instance_categories=OrderedDict()#<-new variable categories that are defined
+                                   #within the scope of this molecule's instance
+        self.instance_commands_push=[]  #1)process these commands first by adding
+                                       #  these commands to InstanceObj.commands
+                                       #  (before you deal with class_parents)
+        self.instance_commands=[]      #2) then add this to InstanceObj.commands
+        self.instance_commands_pop=[] #3) finally add these commands
+
+
+
+    def DeleteSelf(self):
+        for child in self.children.values():
+            child.DeleteSelf()
+        self.deleted = True
+
+
+
+    def IsDeleted(self):
+        return self.deleted
+
+
+    ##vb##def AddVarBinding(self, var_binding):
+    ##vb##    if self.var_bindings is None:
+    ##vb##        self.var_bindings = [var_binding]
+    ##vb##    else:
+    ##vb##        self.var_bindings.append(var_binding)
+
+
+    def Parse(self, lex):
+
+        """ Parse() builds a static tree of StaticObjs by parsing text file.
+        -The "lex" argument is a file or input stream which has been converted 
+         to a "TemplateLexer" object (similar to the python's built-in shlex lexer).
+        """
+
+        #sys.stdout.write(' -- Parse() invoked --\n')
+
+        # Keep track of the location in the users' input files where this
+        # class object is first defined.  (Keep in mind that the user might 
+        # augment their original class definition, adding new content to an
+        # existing class.  In that case self.srcloc_begin will have already 
+        # been assigned.  We don't want to overwrite it in that case.)
+        if self.srcloc_begin is None:  # <-- not defined yet?
+            self.srcloc_begin = lex.GetSrcLoc()
+
+        while True:
+
+            cmd_token = lex.get_token()
+
+            #print('Parse(): token = \"'+cmd_token+'\", '+lex.error_leader())
+
+            if cmd_token == lex.eof:
+                #print('Parse(): EOF encountered\n')
+                break
+
+
+            if ((cmd_token == 'write') or 
+                (cmd_token == 'write_once') or
+                (cmd_token == 'create_var') or
+                (cmd_token == 'create_vars')):
+                open_paren  = lex.get_token()
+
+                #print('Parse():     open_paren=\"'+open_paren+'\"')
+                if open_paren=='{': 
+                    # ..then the user neglected to specify the "dest" file-name
+                    # argument.  In that case, supply the default, ''.
+                    # (which is shorthand for the standard out in this case)
+                    open_curly     = open_paren[0]
+                    open_paren     = ''
+                    close_paren    = ''
+                    tmpl_filename = ''
+                    srcloc  = lex.GetSrcLoc()
+                else:
+                    tmpl_filename = lex.get_token()
+                    if tmpl_filename == ')':
+                        tmpl_filename = ''
+                        close_paren = ')'
+                    else:
+                        close_paren    = lex.get_token()
+                    open_curly     = lex.get_token()
+                    srcloc        = lex.GetSrcLoc()
+
+                if ((cmd_token == 'create_var') or
+                    (cmd_token == 'create_vars')):
+                    tmpl_filename = None
+                    # This means: define the template without attaching 
+                    # a file name to it. (IE., don't write the contents
+                    # of what's enclosed in the curly brackets { } to a file.)
+                
+                if ((open_curly != '{') or 
+                    ((open_paren == '')  and (close_paren != '')) or
+                    ((open_paren == '(') and (close_paren != ')'))):
+                    raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
+                                     '       Error in '+lex.error_leader()+'\n\n'
+                                     'Syntax error at the beginning of the \"'+cmd_token+'\" command.')
+                if tmpl_filename != None:
+                    tmpl_filename = RemoveOuterQuotes(tmpl_filename, lex.quotes)
+                # ( The previous line is similar to:
+                #   tmpl_filename = tmpl_filename.strip(lex.quotes) )
+
+                tmpl_contents = lex.ReadTemplate()
+                StaticObj.CleanupReadTemplate(tmpl_contents, lex)
+
+                #sys.stdout.write('  Parse() after ReadTemplate, tokens:\n\n')
+                #print(tmpl_contents)
+                #sys.stdout.write('\n----------------\n')
+
+                        
+                if cmd_token == 'write_once':
+                    # Check for a particular bug:
+                    #    Ordinary instance variables (preceded by a '$')
+                    #    should never appear in a write_once() statement.
+                    for entry in tmpl_contents:
+                        if (isinstance(entry, VarRef) and 
+                            (entry.prefix[0]=='$')):
+                            raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
+                                             '       Error near '+ErrorLeader(entry.srcloc.infile,
+                                                                       entry.srcloc.lineno)+'\n'
+                                             '       Illegal variable: \"'+entry.prefix+entry.descr_str+entry.suffix+'\"\n'
+                                             '       All variables in a \"write_once()\" statement must be statically\n'
+                                             '       defined, and hence they must begin with a \'@\' prefix character.\n'
+                                             '       (not a \'$\' character).\n'
+                                             '       Suggestion: Use the \"write()\" command instead.\n')
+
+
+
+                if cmd_token == 'write':
+                    commands = self.instance_commands
+                elif cmd_token == 'write_once':
+                    commands = self.commands
+                elif ((cmd_token == 'create_var') or 
+                      (cmd_token == 'create_vars')):
+                    commands = self.instance_commands
+                else:
+                    assert(False) 
+
+                command = WriteFileCommand(tmpl_filename, 
+                                           tmpl_contents,
+                                           srcloc)
+                commands.append(command)
+
+            # end of "if (cmd_token == 'write') or (cmd_token == 'write_once'):"
+
+            elif cmd_token == 'delete':
+
+                instobj_descr_str = lex.get_token()
+                instobj_srcloc = lex.GetSrcLoc()
+                delete_command = DeleteCommand(instobj_srcloc)
+                mod_command = ModCommand(delete_command,
+                                         instobj_descr_str)
+                self.instance_commands.append(mod_command)
+
+            elif cmd_token == 'using':
+
+                namespacecom_str = lex.get_token()
+                if namespacecom_str != 'namespace':
+                    raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
+                                     '       Error near '+lex.error_leader()+'\n'
+                                     '       The \"'+cmd_token+'\" command must be followed by the \"namespace\" keyword.')
+                namespace_str = lex.get_token()
+
+                stnode = StrToNode(namespace_str,
+                                   self,
+                                   lex.GetSrcLoc())
+
+                self.namespaces.append(stnode)
+
+            elif cmd_token == 'category':
+
+                cat_name = lex.get_token()
+
+                cat_count_start = 1
+                cat_count_incr  = 1
+
+                open_paren = lex.get_token()
+                if (open_paren == '('):
+                    token = lex.get_token()
+                    if token == ',':
+                       token = lex.get_token()
+                    if token != ')':
+                        # Interpret token as an integer, float, or string
+                        try:
+                            cat_count_start = int(token)
+                        except ValueError:
+                            try:
+                                cat_count_start = float(token)
+                            except ValueError:
+                                cat_count_start = RemoveOuterQuotes(token, '\'\"')
+                        token = lex.get_token()
+                        if token == ',':
+                            token = lex.get_token()
+                        if token != ')':
+                            # Interpret token as an integer,float,or string
+                            try:
+                                cat_count_incr = int(token)
+                            except ValueError:
+                                try:
+                                    cat_count_incr = float(token)
+                                except ValueError:
+                                    cat_count_incr = RemoveOuterQuotes(token, '\'\"')
+                            token = lex.get_token()
+                            if token != ')':
+                                raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
+                                                 '       Error near '+lex.error_leader()+'\n'
+                                                 '       \"'+cmd_token+' '+cat_name+'...\" has too many arguments,\n'
+                                                 '       or lacks a close-paren \')\'.\n')
+                else:
+                    lex.push_token(open_paren)
+
+                if (isinstance(cat_count_start, basestring) or 
+                    isinstance(cat_count_incr, basestring)):
+                    raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
+                                     '       Error near '+lex.error_leader()+'\n'
+                                     '       \"'+cmd_token+' '+cat_name+'('+
+                                     str(cat_count_start)+','+
+                                     str(cat_count_incr)+')\"\n'
+                                     '       Only numeric counters are currently supported.\n')
+
+                # check for really stupid and unlikely errors:
+                if type(cat_count_start) is not type(cat_count_incr):
+                    if ((isinstance(cat_count_start, int) or
+                         isinstance(cat_count_start, float))
+                        and
+                        (isinstance(cat_count_incr, int) or
+                         isinstance(cat_count_incr, float))):
+                        cat_count_start = float(cat_count_start)
+                        cat_count_incr  = float(cat_count_incr)
+                    else:
+                        raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
+                                         '      Error near '+lex.error_leader()+'\n'
+                                         '      Problem with \"'+cmd_token+'\" command.\n')
+
+                prefix = cat_name[0]
+                cat_name = cat_name[1:]
+                # Add this category to the list.
+                if prefix == '@':
+                    self.categories[cat_name] = Category(cat_name)
+                    self.categories[cat_name].counter=SimpleCounter(cat_count_start,
+                                                                    cat_count_incr)
+                elif prefix == '$':
+                    self.instance_categories[cat_name] = Category(cat_name)
+                    self.instance_categories[cat_name].counter=SimpleCounter(cat_count_start,
+                                                                             cat_count_incr)
+                else:
+                    raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
+                                     '       Error near '+lex.error_leader()+'\n'
+                                     '       category name = \"'+cat_name+'\" lacks a \'$\' or \'&\' prefix.\n'
+                                     '       This one-character prefix indicates whether the variables in this\n'
+                                     '       new category will be static or dynamics variables\n')
+
+
+
+            elif (cmd_token == '}') or (cmd_token == ''):
+                # a '}' character means we have reached the end of our scope.
+                # Stop parsing and let the caller deal with the remaining text.
+                # (And a '' means we reached the end of the file... I think.)
+                break
+
+
+            #elif (cmd_token == 'include'):
+                # "include filename" loads a file (adds it to the file stack)
+                # The "TtreeShlex" class (from which "lex" inherits) handles 
+                # "include" statements (ie. "source" statements) automatically.
+
+            else:
+                # Otherwise, 'cmd_token' is not a command at all.
+                # Instead it's the name of an object which needs to be
+                # defined or instantiated.
+                # First, let's figure out which.
+
+                # (small detail: The "class" keyword is optional
+                #                and can be skipped.)
+                if cmd_token == 'class':
+                    object_name = lex.get_token()
+                else:
+                    object_name = cmd_token
+
+                next_symbol = lex.get_token()
+                #print('Parse(): next_token=\"'+next_symbol+'\"')
+
+                class_parents = []
+
+                if next_symbol == 'inherits':
+
+                    # Then read in the list of classes which are parents of
+                    # of this class.  (Multiple inheritance is allowed.)
+                    # (We don't yet check to insure that these are valid class 
+                    #  names.  We'll do this later in LookupStaticRefs().)
+
+                    syntax_err_inherits = False
+
+                    while True:
+                        next_symbol = lex.get_token()
+                        if ((next_symbol == '{') or
+                            (next_symbol == lex.eof)):
+                            break
+                        elif (next_symbol == '='):
+                            syntax_err_inherits = True
+                            break
+                        else:
+                            class_parents.append(StrToNode(next_symbol,
+                                                           self,
+                                                           lex.GetSrcLoc()))
+                    if len(class_parents) == 0:
+                        syntax_err_inherits = True
+ 
+                    if syntax_err_inherits:
+                        raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
+                                         '      Error near '+lex.error_leader()+'\n'
+                                         '      \"inherits\" should be followed by one or more class names.\n')
+
+
+                if next_symbol == '{':
+                    child_name = object_name
+
+                    # Check to see if this class has already been defined. 
+                    # (IE. check if it present in the list of children.) 
+                    # If the name (child_name) matches another class (child), 
+                    # then the contents of the new class will be appended to 
+                    # the old.  This way, class definitions can be augmented 
+                    # later.  (This is the way "namespaces" work in C++.)
+                    child = self.children.get(child_name)
+                    # If found, we refer to it as "child". 
+                    # If not, then we create a new StaticObj named "child". 
+                    if child is None:
+                        child = StaticObj(child_name, self)
+                        self.children[child_name] = child
+                    assert(child.name == child_name)
+
+                    # Either way we invoke child.Parse(), to 
+                    # add contents (class commands) to child. 
+                    child.Parse(lex)
+                    child.class_parents += class_parents
+
+
+
+                elif next_symbol == '=':
+                    next_symbol = lex.get_token()
+                    if next_symbol == 'new':
+                        base_name = object_name
+                        base_srcloc = lex.GetSrcLoc()
+                        array_slice_str = ''
+                        if base_name.find('/') != -1:
+                            raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
+                                             '       Error near '+ErrorLeader(base_srcloc.infile,
+                                                                        base_srcloc.lineno)+'\n'
+                                             '          (You can not instantiate some other object\'s members.)\n'
+                                             '       Invalid instance name: \"'+base_name+'\"\n')
+                            
+                        elif base_name in self.instname_refs:
+                            ref_srcloc = self.instname_refs[base_name]
+                            raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
+                                             '       Duplicate class/array \"'+base_name+'\"\n'
+                                             '       This occurs near:\n'
+                                             '         '+ErrorLeader(ref_srcloc.infile,
+                                                                     ref_srcloc.lineno)+'\n'
+                                             '       and also near:\n'
+                                             '         '+ErrorLeader(base_srcloc.infile,
+                                                                     base_srcloc.lineno)+'\n')
+                        else:
+                            self.instname_refs[base_name] = base_srcloc
+
+
+
+
+
+                        # Check for syntax allowing the user to instantiate
+                        # PART of an array. For example, check for this syntax:
+                        # "monomers[20-29] = new ...".  This only fills in a
+                        # portion of the array from: monomers[20]...monomers[29]
+                        #
+                        # We also have to deal with multidimensional syntax 
+                        # like this: "cells[3][2-3][1][4-7] = new..."
+                        # Split the "cells[3][2-3][2][4-7][2]" string into 
+                        # "cells[3][", "][1][", and "]".
+                        # Later, we will instantiate InstanceObjs with names:
+                        # "cells[3][2][1][4]"
+                        # "cells[3][2][1][5]"
+                        # "cells[3][2][1][6]"
+                        # "cells[3][2][1][7]"
+                        # "cells[3][3][1][4]"
+                        # "cells[3][3][1][5]"
+                        # "cells[3][3][1][6]"
+                        # "cells[3][3][1][7]"
+                        
+
+                        p1 = base_name.find('[')
+                        if p1 == -1:
+                            p1 = len(base_name)
+                        else:
+                            p1 += 1
+                        array_name_tkns = [ base_name[0:p1] ]
+                        array_name_offsets = []
+
+                        p2 = -1
+                        p4 = p1
+                        while p4 < len(base_name):
+                            p3 = base_name.find(']', p1)
+
+                            if p3 == -1:
+                                raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
+                                                 '       Expected a \']\' character following:\n'
+                                                 '       \"'+base_name[0:p1]+'\", located near:\n'
+                                                 '         '+ErrorLeader(ref_srcloc.infile,
+                                                                         ref_srcloc.lineno)+'\n')
+
+                            # Search for a '-', ':', or '*' character between []
+                            # For example "monomers[20-29] = "
+                            # If present, the user wants us to fill a range 
+                            # inside an array. This could be a multi-dimensional
+                            # array, (eg "cells[3][2-6][4-11] = "), so we must
+                            # figure out which entries in the array the user
+                            # wants us to fill (in this case, "[2-6][4-11]")
+                            p2 = base_name.find('-', p1)
+                            if p2 == -1:
+                                p2 = len(base_name)
+                            if p2 > p3:
+                                p2 = base_name.find(':', p1)
+                            if p2 == -1:
+                                p2 = len(base_name)
+                            if p2 > p3:
+                                p2 = base_name.find('*', p1)
+                            if p2 == -1:
+                                p2 = len(base_name)
+
+                            p4 = p3 + 1
+                            if p4 < len(base_name):
+                                if base_name[p4] == '[':
+                                    p4 += 1  # skip over it
+                                else:
+                                    raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
+                                                     '       Expected a \'[\' character forllowing a \']\' character in\n'
+                                                     '       \"'+base_name[0:p2+1]+'\", located near:\n'
+                                                     '         '+ErrorLeader(ref_srcloc.infile,
+                                                                             ref_srcloc.lineno)+'\n')
+
+                            
+
+
+                            if p2 > p3:
+                                # Then no '-', ':', or '*' character was found
+                                # between '[' and the subsequent ']' character
+                                # In that case, ignore this token
+
+                                token = base_name[p1:p4]
+                                # append all this text to the previous token
+                                if len(array_name_tkns) == 0:
+                                    array_name_tkns.append(token)
+                                else:
+                                    array_name_tkns[-1] = array_name_tkns[-1]+token
+                                array_slice_str = 'slice '
+                            else:
+
+                                assert((p1 < p2) and (p2 < p3))
+                                index_offset_str = base_name[p1:p2]
+                                if len(index_offset_str) == 0:
+                                    index_offset = 0
+
+                                elif (not str.isdigit(index_offset_str)):
+                                    raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
+                                                     '       Expected a nonnegative integer preceding the \''+base_name[p2]+'\' character in:\n'
+                                                     '       \"'+base_name[0:p2+1]+'\", located near:\n'
+                                                     '         '+ErrorLeader(ref_srcloc.infile,
+                                                                             ref_srcloc.lineno)+'\n')
+                                else:
+                                    index_offset = int(index_offset_str)
+                                token=base_name[p3:p4]
+                                array_name_tkns.append(token)
+                                array_name_offsets.append(index_offset)
+
+                            p1 = p4
+
+
+
+                        # If the statobj_str token contains a ']' character
+                        # then this means the user wants us to make multiple 
+                        # copies of this template.  The number of copies 
+                        # to instantiate is enclosed in the [] characters
+                        # (Example wat = new Water[3000] creates
+                        #  3000 instantiations of the Water template
+                        #  named wat[1], wat[2], wat[3], ... wat[3000]).
+
+                        # Note: Here '[' and ']' have a special meaning.
+                        # So lex.get_token() should not treat them as 
+                        # ordinary word characters.  To prevent this:
+                        orig_wordterminators = lex.wordterminators
+                        lex.wordterminators += '[],'
+
+                        class_name_str = lex.get_token()
+                        if ((class_name_str == lex.eof) or
+                            (class_name_str == '}')):
+                                raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
+                                                 '       Error near '+lex.error_leader()+'\n'
+                                                 'Class ends prematurely. (Incomplete \"new\" statement.)')
+
+                        assert(len(class_name_str) > 0)
+
+                        if (class_name_str[0] == '['):
+                            raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
+                                             '      Error near '+lex.error_leader()+'\n'
+                                             '      new '+class_name_str+'\n'
+                                             'Bracketed number should be preceeded by a class name.')
+                        class_names = []
+                        weights = []
+                        num_by_type = []
+                        if class_name_str == 'random':
+                            class_names, weights, num_by_type = self._ParseRandom(lex)
+                            tmp_token = lex.get_token()
+                            if len(tmp_token)>0:
+                                if tmp_token[0]=='.':
+                                    raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
+                                                     '      Error near '+lex.error_leader()+'\n'
+                                                     '      \"'+tmp_token+'\" should not follow random()\n'
+                                                     '\n'
+                                                     '      Coordinate transformations and other commands (such as \"'+tmp_token+'\")\n'
+                                                     '      should appear after each class name inside the random() statement,\n'
+                                                     '      not after it.  For example, do not use:\n'
+                                                     '      \"lipids=new random([DPPC,DLPC],[0.5,0.5]).move(0,0,23.6)\"\n'
+                                                     '         Use this instead:\n'
+                                                     '      \"lipids=new random([DPPC.move(0,0,23.6),DLPC.move(0,0,23.6)],[0.5,0.5])\"\n')
+                                lex.push_token(tmp_token)
+                        else:
+                            class_name, class_suffix, class_suffix_srcloc = \
+                                self._ProcessClassName(class_name_str, lex)
+
+                        array_size = []
+                        array_suffixes = []
+                        array_srclocs = []
+
+                        # A general "new" statement could look like this:
+                        # "m = new Mol.scale(3) [2].trans(0,4.5,0).rotate(30,0,0,1)
+                        #                       [3].trans(0,0,4.5)"
+                        # So far we have processed "m = new Mol.scale(3)".
+                        # Now, we need to deal with:
+                        #  "[2].trans(0,4.5,0).rotate(30,0,0,1) [3].trans(0,0,4.5)"
+                        while True:
+                            new_token = lex.get_token()
+                            #if ((new_token == '') or (new_token == lex.eof)):
+                            #    break
+                            if new_token == '[':
+                                number_str = lex.get_token()
+                                close_bracket = lex.get_token()
+                                if ((not str.isdigit(number_str)) or
+                                    (close_bracket != ']')):
+                                    raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
+                                                     '     Error in \"new\" statement near '+lex.error_leader()+'\n'
+                                                     '     A \'[\' character should be followed by a number and a \']\' character.')
+                                array_size.append(int(number_str))
+                                suffix = lex.get_token()
+
+                                if ((suffix == '') or (suffix == lex.eof)):
+                                    array_suffixes.append('')
+                                    array_srclocs.append(base_srcloc)
+                                    break
+                                if suffix[0] == '.':
+                                    lex.push_token(suffix[1:])
+                                    suffix_func = lex.GetParenExpr()
+                                    suffix = '.' + suffix_func
+                                    array_suffixes.append(suffix)
+                                    array_srclocs.append(lex.GetSrcLoc())
+                                else:
+                                    array_suffixes.append('')
+                                    array_srclocs.append(base_srcloc)
+                                    lex.push_token(suffix)
+                                    if suffix != '[':
+                                        break
+                            else:
+                                lex.push_token(new_token)
+                                break
+                        srcloc_final = lex.GetSrcLoc()
+
+                        lex.wordterminators = orig_wordterminators
+
+                        assert(len(array_size) == len(array_suffixes))
+
+                        if len(array_size) > 0:
+                            if len(array_name_offsets) == 0:
+                                assert(len(array_name_tkns) == 1)
+                                array_name_offsets = [0] * len(array_size)
+                                array_name_tkns[0] = array_name_tkns[0] + '['
+                                for d in range(0, len(array_size)-1):
+                                    array_name_tkns.append('][')
+                                array_name_tkns.append(']')
+
+                            if len(array_name_offsets) != len(array_size):
+                                raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
+                                                 '     Error in \"new\" statement near/before '+lex.error_leader()+'\n'
+                                                 '     Array '+array_slice_str+'dimensionality on the left side of the \'=\' character ('+str(len(array_name_offsets))+')\n'
+                                                 '     does not match the array dimensionality on the right side ('+str(len(array_size))+').\n')
+
+
+
+
+
+                        # If the user wants us to instantiate a
+                        # multidimensional array of class instances
+                        # then we must loop through this multidimensional
+                        # array and create a new instance for each entry.
+                        # For example fill a 3 dimensional volume 
+                        # with 1000 water molecules
+                        # Example 1:
+                        #    solvent = new Water [10][10][10]
+                        #    (The coordinates must be read separately.)
+                        #    In this example array_size = [10,10,10]
+                        #                      array_suffixes = ['','','']
+                        # Example 2:
+                        #    solvent = new Water.transcm(0,0,0)
+                        #                        [10].trans(0,0,4)
+                        #                        [10].trans(0,4,0).rot(45,0,0,1)
+                        #                        [10].trans(4,0,0)
+                        #    (This command generates a 10x10x10 lattice
+                        #     simple cubic lattice of regularly spaced
+                        #     water molecules pointing the same direction.)
+                        #    In this example array_size = [10,10,10]
+                        #      and
+                        #    class_suffix = 'transcm(0,0,0)'
+                        #      and
+                        #    array_suffixes = ['trans(0,0,4)', 
+                        #                      'trans(0,4,0).rot(45,0,0,1)', 
+                        #                      'trans(4,0,0)']
+                        # Note that tree ignores the "trans()" 
+                        #     commands, it stores them so that inherited 
+                        #     classes can attempt to process them.
+
+
+                        D = len(array_size)
+                        if D > 0:
+
+                            i_elem = 0   #(used to look up selection_list[])
+                            if len(num_by_type) > 0:
+                                selection_list = []
+                                for i in range(0, len(num_by_type)):
+                                    selection_list += [i]*num_by_type[i]
+                                random.shuffle(selection_list)
+
+                                num_elements = 1
+                                for d in range(0,D):
+                                    num_elements *= array_size[d]
+                                err_msg_str = str(array_size[0])
+                                for d in range(1,D):
+                                    err_msg_str += '*'+str(array_size[d])
+                                if num_elements != len(selection_list):
+                                    raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
+                                                     '      Error near or before '+lex.error_leader()+'\n'
+                                                     '      The sum of the numbers in the \"new random([],[])\" command ('+str(len(selection_list))+')\n'
+                                                     '      does not equal the number of elements in the array ('+err_msg_str+')\n')
+
+
+                            digits = [0 for d in range(0, D)]
+                            table_filled = False
+                            pushed_commands = []
+                            while (not table_filled):
+                                instance_name = array_name_tkns[0]
+                                for d in range(0, D):
+                                    i = digits[d]
+                                    instance_name+=str(i+
+                                                       array_name_offsets[d])+\
+                                                   array_name_tkns[d+1]
+                                         
+
+                                # Does the user want us to select 
+                                # a class at random? 
+                                if len(class_names) > 0:
+
+                                    if len(num_by_type) > 0:
+                                        class_name_str = class_names[selection_list[i_elem]]
+                                    else:
+                                        class_name_str = RandomSelect(class_names,
+                                                                      weights)
+                                    class_name, class_suffix, class_suffix_srcloc= \
+                                        self._ProcessClassName(class_name_str, lex)
+
+                                if class_suffix != '':
+                                    class_suffix_command = \
+                                        PushRightCommand(class_suffix.lstrip('.'),
+                                                         class_suffix_srcloc)
+                                    self.instance_commands.append(class_suffix_command)
+                                command = \
+                                    InstantiateCommand(instance_name,
+                                                       ClassReference(class_name,
+                                                                      base_srcloc),
+                                                       base_srcloc)
+                                self.instance_commands.append(command)
+
+                                if class_suffix != '':
+                                    command = \
+                                        PopRightCommand(class_suffix_command, 
+                                                        srcloc_final)
+                                    self.instance_commands.append(command)
+
+
+                                # Now go to the next entry in the table.
+                                # The indices of this table are similar to
+                                # a D-digit integer.  We increment this d-digit number now.
+                                d_carry = D-1
+                                while True:
+                                    digits[d_carry] += 1
+                                    if digits[d_carry] >= array_size[d_carry]:
+                                        digits[d_carry] = 0
+                                        if array_suffixes[d_carry] != '':
+                                            for i in range(0, array_size[d_carry]-1):
+                                                partner = pushed_commands.pop()
+                                                command = PopRightCommand(partner,
+                                                                          srcloc_final)
+                                                self.instance_commands.append(command)
+                                        d_carry -= 1
+                                    else:
+                                        if array_suffixes[d_carry] != '':
+                                            command = PushRightCommand(array_suffixes[d_carry].lstrip('.'),
+                                                                       array_srclocs[d_carry])
+                                            pushed_commands.append(command)
+                                            self.instance_commands.append(command)
+                                        break
+                                    if d_carry < 0:
+                                        table_filled = True
+                                        break
+
+                                i_elem += 1  #(used to look up selection_list[])
+                            pass
+
+
+                        else:
+                            if len(class_names) > 0:
+                                assert(len(num_by_type) == 0)
+                                #if len(num_by_type) > 0:
+                                #    class_name_str = class_names[selection_list[i_elem]]
+                                #else:
+                                #    class_name_str = RandomSelect(class_names,
+                                #                                  weights)
+                                class_name_str = RandomSelect(class_names,
+                                                              weights)
+                                class_name, class_suffix, class_suffix_srcloc= \
+                                    self._ProcessClassName(class_name_str, lex)
+                            if class_suffix != '':
+                                class_suffix_command = \
+                                    PushRightCommand(class_suffix.lstrip('.'),
+                                                     class_suffix_srcloc)
+                                self.instance_commands.append(class_suffix_command)
+                            command = \
+                              InstantiateCommand(base_name,
+                                                 ClassReference(class_name,
+                                                                base_srcloc),
+                                                 base_srcloc)
+                            self.instance_commands.append(command)
+
+                            if class_suffix != '':
+                                command = \
+                                    PopRightCommand(class_suffix_command, 
+                                                    srcloc_final)
+                                self.instance_commands.append(command)
+
+                    else:
+
+                        # Now check for commands using this syntax:
+                        #
+                        # "MolNew    =    MolOld.rot(45,1,0,0).scale(100.0)"
+                        #    /|\           /|\   `-----------.------------'
+                        #     |             |                |
+                        # child_name  parent_name    optional suffix
+ 
+                        child_name = object_name
+                        parent_name_str = next_symbol
+ 
+                        child = StaticObj(child_name, self)
+ 
+                        parent_name, suffix, suffix_srcloc = \
+                            self._ProcessClassName(parent_name_str, lex)
+
+                        child.class_parents.append(StrToNode(parent_name,
+                                                             self,
+                                                             lex.GetSrcLoc()))
+
+                        if suffix != '':
+                            # Assume the command is a StackableCommand. (This
+                            # way it will enclose the commands of the parents.)
+                            # Stackable commands come in (Push...Pop) pairs.
+                            push_command = PushLeftCommand(suffix,
+                                                           suffix_srcloc)
+                            pop_command  = PopLeftCommand(push_command,
+                                                          suffix_srcloc)
+                            push_mod_command = ModCommand(push_command, './')
+                            pop_mod_command  = ModCommand(pop_command, './')
+                            child.instance_commands_push.append(push_mod_command)
+                            child.instance_commands_pop.insert(0,pop_mod_command)
+
+                            #sys.stderr.write('child.instance_commands_push = '+str(child.instance_commands_push)+'\n')
+
+                            #sys.stderr.write('child.instance_commands_pop = '+str(child.instance_commands_pop)+'\n')
+                         
+                        # Check to see if this class has already been defined. 
+                        if self.children.get(child_name) is not None:
+                            if self.children[i].IsDeleted():
+                                del self.children[child_name]
+                            else:
+                                raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
+                                                 '      Error near '+lex.error_leader()+'\n'
+                                                 '      The name \"'+child_name+'\" is already in use.')
+
+                        self.children[child_name] = child
+
+
+
+                else:
+
+                    # Otherwise hopefully this is a post-instance command
+                    # (a command applied to a class which has been instantiated)
+                    #   In that case, the object_name would be followed by
+                    #   a dot and a function-call containing a '(' paren (which
+                    #   would have ended up stored in the next_symbol variable).
+
+                    open_paren_encountered = False
+                    if (next_symbol == '('):
+                        open_paren_encountered = True
+                        lex.push_token(next_symbol) #put '(' back in the stream
+
+                    i_dot   = object_name.rfind('.')
+                    i_slash = object_name.rfind('/')
+                    dot_encountered = ((i_dot != -1) and
+                                       ((i_slash == -1) or (i_slash < i_dot)))
+
+                    if (open_paren_encountered and dot_encountered and
+                        (object_name[:1] != '[')):
+
+                        obj_descr_str, suffix, suffix_srcloc = \
+                            self._ExtractSuffix(object_name, lex)
+
+                        path_tokens = obj_descr_str.split('/')
+                        i_last_ptkn, staticobj = FollowPath(path_tokens, 
+                                                            self, 
+                                                            lex.GetSrcLoc())
+                        instobj_descr_str = './'+'/'.join(path_tokens[i_last_ptkn:])
+
+                        # I still support the "object_name.delete()" syntax for
+                        # backwards compatibility.  (However newer input files
+                        # use this equivalent syntax: "delete object_name")
+                        if suffix == 'delete()':
+                            delete_command = DeleteCommand(suffix_srcloc)
+                            mod_command    = ModCommand(delete_command,
+                                                        instobj_descr_str)
+                            staticobj.instance_commands.append(mod_command)
+                        else:
+                            push_command = PushLeftCommand(suffix,
+                                                           suffix_srcloc,
+                                                           '.')
+                            pop_command  = PopLeftCommand(push_command,
+                                                          suffix_srcloc,
+                                                           '.')
+                            push_mod_command = ModCommand(push_command, 
+                                                          instobj_descr_str)
+                            pop_mod_command  = ModCommand(pop_command, 
+                                                          instobj_descr_str)
+                            if instobj_descr_str != './':
+                                #sys.stderr.write('DEBUG: Adding '+str(push_command)+' to '+
+                                #                 staticobj.name+'.instance_commands\n')
+                                staticobj.instance_commands.append(push_mod_command)
+                                staticobj.instance_commands.append(pop_mod_command)
+                            else:
+                                #sys.stderr.write('DEBUG: Adding '+str(push_command)+' to '+
+                                #                 staticobj.name+'.instance_commands_push\n')
+                                # CONTINUEHERE: should I make these PushRight commands and
+                                #               append them in the opposite order?
+                                #               If so I also have to worry about the case above.
+                                staticobj.instance_commands_push.append(push_mod_command)
+                                staticobj.instance_commands_pop.insert(0,pop_mod_command)
+
+                    else:
+                        # Otherwise, the cmd_token is not any of these:
+                        # "write", "write_once", "create_vars"
+                        # "delete", or "category".
+                        # ... and it is ALSO not any of these:
+                        # the name of a class (StaticObj), or
+                        # the name of an instance (InstanceObj) 
+                        #   followed by either a '.' or "= new"
+                        #
+                        # In that case, it is a syntax error:
+                        raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
+                                         '       Syntax error at or before '+lex.error_leader()+'\n'
+                                         '       \"'+object_name+' '+next_symbol+'\".')
+
+        # Keep track of the location in the user's input files 
+        # where the definition of this object ends.
+        self.srcloc_end = lex.GetSrcLoc()
+
+
+
+    @staticmethod
+    def CleanupReadTemplate(tmpl_contents, lex):
+        #1) Remove any newlines at the beginning of the first text block
+        # in tmpl_content.(Sometimes they cause ugly extra blank lines)
+        assert(len(tmpl_contents) > 0)
+        if isinstance(tmpl_contents[0], TextBlock):
+            first_token_strip = tmpl_contents[0].text.lstrip(' ')
+            if ((len(first_token_strip) > 0) and 
+                (first_token_strip[0] in lex.newline)):
+                tmpl_contents[0].text = first_token_strip[1:]
+                tmpl_contents[0].srcloc.lineno += 1
+
+        #2) Remove any trailing '}' characters, and complain if absent.
+        #   The last token
+        assert(isinstance(tmpl_contents[-1], TextBlock))
+        assert(tmpl_contents[-1].text in ['}',''])
+        if tmpl_contents[-1].text == '}':
+            del tmpl_contents[-1]
+        else:
+            tmpl_begin = None
+            if isinstance(tmpl_contents[0], TextBlock):
+                tmpl_begin = tmpl_contents[0].srcloc
+            elif isinstance(tmpl_contents[0], VarRef):
+                tmpl_begin = tmpl_contents[0].srcloc
+            else:
+                assert(False)
+            raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
+                             '      Error near '+lex.error_leader()+'\n\n'
+                             '      Premature end to template.\n'
+                             '(Missing terminator character, usually a \'}\'.) The\n'
+                             'incomplete template begins near '+ErrorLeader(tmpl_begin.infile, tmpl_begin.lineno)+'\n')
+        #3) Finally, if there is nothing but whitespace between the
+        #   last newline and the end, then strip that off too.
+        if isinstance(tmpl_contents[-1], TextBlock):
+            i = len(tmpl_contents[-1].text)-1
+            if i >= 0:
+                while ((i >= 0) and 
+                       (tmpl_contents[-1].text[i] in lex.whitespace) and
+                       (tmpl_contents[-1].text[i] not in lex.newline)):
+                    i -= 1
+                if (tmpl_contents[-1].text[i] in lex.newline):
+                    tmpl_contents[-1].text = tmpl_contents[-1].text[0:i+1]
+
+
+
+    def LookupStaticRefs(self):
+        """ Whenever the user requests to instantiate a new copy of a class,
+        the name of that class is stored in self.instance_commands.
+        This name is stored as a string.  After all of the classes have been
+        defined, then we go back through the tree and replace these names
+        with pointers to actual StaticObjs which correspond to those classes.
+        (This was deferred until all of the classes have been defined so 
+        that users can refer to classes that they will define later on.)
+
+        """
+
+        # Now do the same for any children which 
+        # are created during instantiation: 
+        for command in self.instance_commands:
+            # Does this command create/instantiate a new copy of a class?
+            if isinstance(command, InstantiateCommand):
+                # If so, figure out which statobj is referred to by statobj_str.
+                assert(isinstance(command.class_ref.statobj_str, basestring))
+                command.class_ref.statobj = StrToNode(command.class_ref.statobj_str,
+                                                      self,
+                                                      command.class_ref.srcloc)
+                
+        # Now recursively resolve StaticObj pointers for the "children"
+        # (in this case, "children" refers to classes whose definitions 
+        #  are nested within this one).
+        for child in self.children.values():
+            child.LookupStaticRefs()
+
+
+
+
+    def _ExtractSuffix(self, class_name_str, lex):
+        """ 
+
+        This ugly function helps process "new" commands such as:
+        mola = new ForceFieldA/../MoleculeA.move(30,0,0).rot(45,0,0,1)
+        This function expects a string,
+        (such as "ForceFieldA/../MoleculeA.move(30,0,0).rot(45,0,0,1)")
+        It extracts the class name "ForceFieldA/../MoleculeA"
+        and suffix "move(30,0,0).rot(45,0,0,1)"
+        """
+        # Dots in class names can appear for 2 reasons:
+        #   1) as part of a path like "../" describing the location 
+        #      where this class was defined relative to the caller.
+        #      In that case it will be preceeded or followed by
+        #      either another dot '.', or a slash '/'
+        #   2) as part of a "suffix" which appears after the name
+        #      containing instructions which modify how to
+        #      instantiate that class.
+        # Case 1 is handled elsewhere.  Case 2 is handled here.
+        i_dot = 0
+        while i_dot < len(class_name_str):
+
+            i_dot = class_name_str.find('.', i_dot)
+
+            if i_dot == -1:
+                break
+            # Is the '.' character followed by another '.', as in ".."?
+            # If so, it's part of a path such as "../Parent/Mol', (if 
+            # so, it's not what we're looking for, so keep searching)
+            if i_dot < len(class_name_str)-1:
+                if class_name_str[i_dot+1] == '.':
+                    i_dot += 1
+                    #otherwise, check to see if it is followed by a '/'?
+                elif class_name_str[i_dot+1] != '/':
+                    # if not, then it must be part of a function name
+                    break;
+
+        class_suffix = ''
+        class_name = class_name_str
+        class_suffix_srcloc = None
+
+        if ((i_dot != -1) and 
+            (i_dot < len(class_name_str))):
+            class_suffix = class_name_str[i_dot:]
+            class_name   = class_name_str[:i_dot]
+            if class_name_str[-1] != ')':
+                # If it does not already contains the parenthesis?
+                class_suffix += lex.GetParenExpr()
+                class_suffix_srcloc = lex.GetSrcLoc()
+            #sys.stderr.write('  splitting class name into class_name.suffix\n'
+            #                 '  class_name=\"'+class_name+'\"\n'
+            #                 '      suffix=\"'+class_suffix+'\"\n')
+
+        return class_name, class_suffix.lstrip('.'), class_suffix_srcloc
+
+
+
+
+    def _ProcessClassName(self, class_name_str, lex):
+        """
+
+        This function does some additional 
+        processing (occasionaly inserting "..." before class_name).
+        """
+
+        class_name, class_suffix, class_suffix_srcloc = \
+            self._ExtractSuffix(class_name_str, lex)
+
+        # ---- ellipsis hack ----
+        #   (Note-to-self 2012-4-15)
+        # Most users expect ttree.py to behave like a 
+        # standard programming language: If the class they are 
+        # instantiating was not defined in this specific 
+        # location, they expect ttree.py to search for
+        # it outwards, first in the parent's environment, 
+        # and then in the parent's parent's environment, 
+        # and so on, until the object is found.
+        # For example, most users expect this to work:
+        # class A{
+        #   <definition_of_a_goes_here...>
+        # }
+        # class B{
+        #   a = new A
+        # }
+        # Notice in the example above we did not have to specify where "A"
+        # was defined, because it is defined in the parent's
+        # environment (ie. immediately outside B's environment).
+        # 
+        #    One can obtain the equivalent behavior in ttree.py 
+        # using ellipsis syntax:     "a = new .../A" symbol. 
+        # The ellipsis ".../" tells ttree.py to search upwards
+        # for the object to the right of it ("A")
+        #    In order to make ttree.py behave the way 
+        # most users are expecting, we artificially insert a 
+        # ".../" before the class name here.  (Later on, the
+        # code that processes the ".../" symbol will take
+        # care of finding A.)
+
+        if (len(class_name)>0) and (class_name[0] not in ('.','/','*','?')):
+            class_name = '.../' + class_name
+
+        return class_name, class_suffix, class_suffix_srcloc
+
+
+
+
+
+    def _ParseRandom(self, lex):
+        bracket1 = lex.get_token()
+        bracket2 = lex.get_token()
+        if ((bracket1 != '(') and (bracket1 != '[')):
+            raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
+                             '       Error near '+lex.error_leader()+'\n'
+                             'Expected a \"([\" following '+class_name+'.')
+        class_names = []
+        token = ''
+        prev_token = '['
+        while True:
+            token = lex.get_token()
+            if (token == '('):
+                lex.push_token(token)
+                token = lex.GetParenExpr()
+                if (prev_token not in (',','[','(')):
+                    assert(len(class_names) > 0)
+                    class_names[-1] = prev_token + token
+                    prev_token = prev_token + token
+                else:
+                    class_names.append(token)
+                    prev_token = token
+            else:
+                if ((token == ']') or
+                    (token == lex.eof) or
+                    (token == '}') or
+                    ((token in lex.wordterminators) and 
+                     (token != ','))):
+                    if (prev_token in (',','[','(')):
+                        class_names.append('')
+                    break
+                if token != ',':
+                    class_names.append(token)
+                elif (prev_token in (',','[','(')):
+                    class_names.append('')
+                prev_token = token
+
+
+        token_comma = lex.get_token()
+        bracket1 = lex.get_token()
+        if ((token != ']') or 
+            (token_comma != ',') or
+            (bracket1 != '[')):
+            raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
+                             '       Error near '+lex.error_leader()+'\n'
+                             'Expected a list of class names enclosed in [] brackets, followed by\n'
+                             'a comma, and then a list of probabilities also enclosed in [] brackets.\n'
+                             '(A random-seed following another comma is optional.)')
+
+        weights = []
+        while True:
+            token = lex.get_token()
+            if ((token == ']') or
+                (token == lex.eof) or
+                (token == '}') or
+                ((token in lex.wordterminators) and
+                 (token != ','))):
+                break
+            if token != ',':
+                try:
+                    weight = float(token)
+                except ValueError:
+                    raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
+                                     '       Error near '+lex.error_leader()+'\n'
+                                     '       \"'+token+'\"\n'
+                                     'Expected a list of numbers enclosed in [] brackets.')
+                if (weight < 0.0):
+                    raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
+                                     '       Error near '+lex.error_leader()+'\n'
+                                     '       Negative numbers are not allowed in \"random(\" argument list.\n')
+                weights.append(weight)
+
+        bracket2 = lex.get_token()
+        if ((token != ']') or 
+            (bracket2 not in (')',','))):
+            raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
+                             '       Error near '+lex.error_leader()+'\n'
+                             'Expected a \")\" or a \",\" following the list of numeric weights.')
+
+        if len(class_names) != len(weights):
+            raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
+                             '       Error near '+lex.error_leader()+'\n'
+                             'Unequal number of entries in object list and probability list.\n')
+
+        # Are all the entries in the "weights" array integers?
+        # If they are then, treat them as molecule counters,
+        # ot probabilities
+        num_by_type = []
+        for i in range(0, len(weights)):
+            # are the weights all positive integers?
+            n = int(weights[i])
+            if n == weights[i]:
+                num_by_type.append(n)
+        if len(num_by_type) < len(weights):
+            num_by_type = []
+
+        tot_weight = sum(weights)
+        if (tot_weight <= 0.0):
+            raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
+                             '       Error near '+lex.error_leader()+'\n'
+                             '       The numbers in the \"random(\" argument list can not all be zero.\n')
+        for i in range(0,len(weights)):
+            weights[i] /= tot_weight
+
+
+        if bracket2 == ',':
+            try:
+                token = lex.get_token()
+                seed = int(token)
+                random.seed(seed)
+            except ValueError:
+                raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
+                                 '       Error near '+lex.error_leader()+'\n'
+                                 '       \"'+token+'\"\n'
+                                 'Expected an integer (a seed) following the list of weights.')
+            bracket2 = lex.get_token()
+            if (bracket2 != ')'):
+                raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
+                                 '       Error near '+lex.error_leader()+'\n'
+                                 '       \"'+token+'\"\n'
+                                 'Expected a \")\".')
+        else:
+            random.seed()
+
+        return (class_names, weights, num_by_type)
+
+
+
+
+
+    def BuildCommandList(self, command_list):
+        """ 
+        Search the commands in the tree and make a linear list of commands
+        in the order they should be carried out.
+
+        """
+
+        if self.IsDeleted():
+            return
+
+        # Add a special note to the list of commands to indicate which object
+        # the commands refer to.  (This might be useful one day.)
+        # Later we can loop through this command list and still be able to tell 
+        # whether or not we are within the scope of a particular class or instance
+        # (by seeing if we are between a "ScopeBegin" and "ScopeEnd" pair).
+        command_list.append(ScopeBegin(self, self.srcloc_begin))
+
+        # We want to append commands to the command_list in the same order
+        # that these commands appear in the user's input files.
+
+        #    Unfortunately the commands may be interspersed with the creation of
+        # new StaticObjs which have their own commands which we have to explore
+        # recursively. 
+        # Fortunately each child (StaticObj) has a srcloc_begin member, so we
+        # can infer the correct order of all the commands belonging to the 
+        # children and correctly insert them into the correct place in between
+        # the commands of the parent.
+
+        srcloc2command_or_child = {}
+
+        for command in self.commands:
+            srcloc2command_or_child[command.srcloc] = command
+
+        for child in self.children.values():
+            srcloc = child.srcloc_begin
+            # special case: Some children do not have a srcloc because 
+            # they were generated automatically.  These children should 
+            # not have any commands either so we can ignore them.
+            if srcloc != None:
+                srcloc2command_or_child[srcloc] = child
+            else:
+                assert(len(child.commands) == 0)
+
+        for srcloc in sorted(srcloc2command_or_child.keys()):
+            entry = srcloc2command_or_child[srcloc]
+            if isinstance(entry, StaticObj):
+                child = entry
+                child_commands = []
+                child.BuildCommandList(child_commands)
+                command_list += child_commands
+            else:
+                command_list.append(entry)
+
+        command_list.append(ScopeEnd(self, self.srcloc_end))
+
+
+
+
+    def __str__(self):
+        out_str = self.name
+        if len(self.children) > 0:
+            out_str += '('
+            i = 0
+            for child in self.children.values():
+                if i+1 < len(self.children):
+                    out_str += str(child)+', '
+                else:
+                    out_str += str(child)+')'
+                i += 1
+
+        return out_str
+
+
+
+
+
+
+def RandomSelect(entries, weights):
+    """ Return an entry from a list at random using
+        a (normalized) list of probabilities. """
+    assert(len(entries) == len(weights))
+    x = random.random()
+    i = 0
+    tot_probability = 0.0
+    while i < len(weights)-1:
+        tot_probability += weights[i]
+        if x <= tot_probability:
+            break
+        i += 1
+    return entries[i]
+
+
+
+
+class InstanceObjBasic(object):
+    """ A simplified version of InstanceObj.
+        See the documentation/comments for InstanceObj for more details.
+        (Leaf nodes (variables) are typically stored as InstanceObjBasic objects
+         More general, non-leaf nodes are stored using InstanceObj objects.)
+
+    """
+
+    __slots__=["name","parent"]
+
+    def __init__(self, 
+                 name = '', 
+                 parent = None):
+        self.parent = parent  # the environment/object which created this object
+                              # Example:
+                              # Suppose this "molecule" is an amino acid monomer
+                              # belonging to a protein.  The "parent" refers to
+                              # the InstanceObj for the protein.  ".parent" is
+                              # useful for traversing the global instance tree.
+                              #   (use InstanceObj.statobj.parent for 
+                              #   traversing the global static tree)
+
+        self.name   = name    # A string uniquely identifying this object in
+                              # in it's "parent" environment.
+                              # (It is always the same for every instance
+                              #  of the parent object.  It would save memory to
+                              #  get rid of this member.  Andrew 2012/9/13)
+
+        #self.deleted = False
+
+        ##vb##self.var_bindings=None  # List of variables assigned to this object
+        ##vb##                        # or None (None takes up less space than an
+        ##vb##                        # empty list.)
+
+
+    ##vb##def AddVarBinding(self, var_binding):
+    ##vb##    if self.var_bindings is None:
+    ##vb##        self.var_bindings = [var_binding]
+    ##vb##    else:
+    ##vb##        self.var_bindings.append(var_binding)
+
+
+    #def DeleteSelf(self):
+    #    self.deleted = True
+
+    def DeleteSelf(self):
+        #self.Dealloc()
+        self.parent = self  # This condition (normally never true)
+                            # flags the node as "deleted".  (Nodes are never
+                            # actually deleted, just flagged.)
+                            # I used to have a separate boolean member variable
+                            # which was set True when deleted, but I started 
+                            # eliminated unnecessary data members to save space.
+
+
+    #def IsDeleted(self):
+    #    return self.deleted
+
+    def IsDeleted(self):
+        # Return true if self.deleted == True  or  self.parent == self
+        # for this node (or for any ancestor node).
+        node = self
+        while node.parent != None:
+            if hasattr(node, 'deleted'):
+                if node.deleted:
+                    return True
+            elif node.parent == node:
+                return True
+            node = node.parent
+        return False
+
+
+
+
+    #def Dealloc(self):
+    #    pass
+        ##vb##if self.var_bindings is None:
+        ##vb##    return
+        ##vb##N = len(self.var_bindings)-1
+        ##vb##for i in range(0,len(self.var_bindings)):
+        ##vb##    vb = self.var_bindings[N-i]
+        ##vb##    cat = vb.category
+        ##vb##    assert(self in cat.bindings)
+        ##vb##    del cat.bindings[self]
+        ##vb##    del self.var_bindings[N-i]
+        ##vb##self.var_bindings = None
+
+
+
+
+
+
+
+class InstanceObj(InstanceObjBasic):
+    """  InstanceObjs are used to store nodes in the global
+    "instance tree", the tree of all classes (molecules) which have
+    been instantiated.  Recall that whenever a class is instantiated,
+    it's members will be instantiated as well.  Since these
+    members can also be classes, this relationship is hierarchical, 
+    and can be represented as a tree.
+    "InstanceObjs" are the data type used to store the nodes in that tree."""
+
+    __slots__=["statobj",
+               "children",
+               "categories",
+               "commands",
+               "commands_push",
+               "commands_pop",
+               "srcloc_begin",
+               "srcloc_end",
+               "deleted"]
+               #"LookupMultiDescrStr",
+               ##"Dealloc",
+               ##"DeleteSelf",
+               ##"IsDeleted",
+               ##"UndeleteSelf",
+               ##"DeleteProgeny",
+               #"BuildInstanceTree",
+               #"ProcessCommand",
+               #"ProcessContextNodes",
+               #"BuildCommandList"]
+
+
+    def __init__(self, 
+                 name = '', 
+                 parent = None):
+        
+        InstanceObjBasic.__init__(self, name, parent)
+
+        self.statobj = None      # The statobj node refered to by this instance
+        self.children = {}       # A list of statobjs corresponding to
+                                 # constituent parts (members) of the
+                                 # current class instance.
+                                 # The typical example is to consider the 
+                                 # multiple amino acids (child-molecules)
+                                 # which must be created in order to create a 
+                                 # new protein (instance) to which they belong 
+                                 # (which would be "self" in this example)
+        
+        self.categories = {}         # This member stores the same data as the 
+                                     # Instance variables (ie. variables 
+                                     # with a '$' prefix) are stored in a
+                                     # category belonging to node.categories
+                                     # where "node" is of type InstanceObj.
+                                     # (There is a long explanation of 
+                                     # "categories" in the comments 
+                                     # of class StaticObj.)
+
+        self.commands = []           # An ordered list of commands to carry out
+                                     # during instantiation
+
+        self.commands_push = []      # Stackable commands to carry out (first, before children)
+        self.commands_pop = []       # Stackable commands to carry out (last, after children)
+
+
+        self.srcloc_begin = None     # Keep track of location in user files
+        self.srcloc_end   = None     # (useful for error message reporting)
+        self.deleted = False
+
+
+
+    def LookupMultiDescrStr(self, 
+                            multi_descr_str, 
+                            srcloc,
+                            null_list_warning=False,
+                            null_list_error=False):
+        """ 
+        Post-Instance (PI) modifiers/commands are commands which modify
+        an instance of a class after it has already been instantiated.
+
+        Simple Example:
+
+        class A {
+           ...
+        }
+        class B {
+           a = new A.command_1()
+           a.command_2()
+        }
+
+        In the example above "command_2()" is a ModCommand, and
+        "a" is the multi_descr_str (string describing the correspond InstanceObj).
+        The "command_2()" command will be retroactively pushed onto the
+        list of commands to execute once "a" is instantiated. 
+        (This is somewhat counter-intuitive.)
+
+        When array brackets [] and wildcards are used, a single ModCommand
+        can modify many different instances, for example suppose:
+
+        a = new A [2][5][3]
+
+           then "a[1][2][*].command_3()" is equivalent to
+
+        a[0][2][0].command_3()
+        a[0][2][1].command_3()
+        a[0][2][2].command_3()
+
+        In this example "a[1][2][*]" is the multi_descr_str
+
+           "a[*][3][*].command_4()" is equivalent to
+
+        a[0][3][0].command_4()
+        a[0][3][1].command_4()
+        a[1][3][0].command_4()
+        a[1][3][1].command_4()
+
+        In this function, we interpret strings like "a" and "a[*][3][*]"
+        in the examples above, and figure out which InstanceObjs they refer to,
+        and push the corresponding command into that InstanceObjs instance 
+        command stack retroactively.
+
+           In addition to [*], you can use [a-b] and [a:b] syntax. For example:
+           "a[0][1-2][0-1].command_3()" and
+           "a[0][1:3][0:2].command_3()" are both equivalent to:
+
+        a[0][1][0].command_3()
+        a[0][1][1].command_3()
+        a[0][2][0].command_3()
+        a[0][2][1].command_3()
+
+        """
+
+        pattern_str = multi_descr_str
+
+        # Suppose pattern_str = 'a[1][*][3]/b[**][2]'
+        # We want to split this string into a list of string fragments
+        # which omits the '*' characters:  [ 'a[',  '][3]/b',  '][2]' ]
+        # However, we only want to do this when * is enclosed in [].
+        pattern_fragments = []
+        ranges_ab         = []
+        i_close_prev = 0
+        i_close = 0
+        i_open = 0
+        while True:
+            i_open = pattern_str.find('[', i_open+1)
+            if i_open == -1:
+                pattern_fragments.append(pattern_str[i_close_prev:])
+                break
+            else:
+                i_close = pattern_str.find(']', i_open+1)
+                if i_close == -1:
+                    pattern_fragments.append(pattern_str[i_close_prev:])
+                    break
+
+                # If there is a '*' or a ':' character between
+                # the [] brackets, then split the string at '['
+                # (at i_open) and resume reading again at ']' 
+                # (at i_close) (and create a new entry in the
+                #  pattern_fragments[] and ranges_ab[] lists)
+                wildcard_here = True
+                range_ab = [0,-1]
+                for j in range(i_open+1, i_close):
+                    if ((pattern_str[j] == ':') or 
+                        ((pattern_str[j] == '-') and (j > i_open+1)) or
+                        (pattern_str[j] == '*')):
+                        i_wildcard = len(pattern_fragments)
+                        range_a_str = pattern_str[i_open+1 : j]
+                        range_b_str = pattern_str[j+1 : i_close]
+                        if (range_a_str != ''):
+                            if str.isdigit(range_a_str):
+                                range_ab[0] = int(range_a_str)
+                            else:
+                                raise InputError('Error near '+
+                                                 ErrorLeader(srcloc.infile,
+                                                             srcloc.lineno)+'\n'
+                                                 '   Expected colon-separated integers.\n')
+                        if (range_b_str != ''):
+                            if str.isdigit(range_b_str):
+                                range_ab[1] = int(range_b_str)
+                                # special case: When [a-b] type syntax is 
+                                #   used, it selects from a to b inclusive.
+                                #   (IE. b is not a strict upper bound.)
+                                if pattern_str[j] == '-':
+                                    range_ab[1] += 1
+                            else:
+                                raise InputError('Error near '+
+                                                 ErrorLeader(srcloc.infile,
+                                                             srcloc.lineno)+'\n'
+                                                 '   Expected colon-separated integers.\n')
+                        break
+                    elif j == i_close-1:
+                        wildcard_here = False
+
+                if wildcard_here:
+                    pattern_fragments.append(pattern_str[i_close_prev:i_open+1])
+                    ranges_ab.append(range_ab)
+                    i_close_prev = i_close
+
+        assert(len(pattern_fragments)-1==len(ranges_ab))
+        # Now figure out which InstanceObj or InstanceObjs correspond to 
+        # the name or set of names suggested by the multi_descr_str, 
+        # (after wildcard characters have been substituted with integers).
+
+        instobj_list = []
+        if len(pattern_fragments) == 1:
+            # commenting out:
+            # instobj_list.append(StrToNode(pattern_str, self, srcloc))
+            #
+            # Line above will print an error message if the node is not found.
+            # However sometimes we don't want this.  Use this code instead:
+            path_tokens = pattern_str.split('/')
+            i_last_ptkn, instobj = FollowPath(path_tokens, 
+                                              self, 
+                                              srcloc)
+
+            # If found add to instobj_list
+
+            if ((i_last_ptkn == len(path_tokens))
+                and (not instobj.IsDeleted())):
+                instobj_list.append(instobj)
+
+        else:
+            # num_counters equals the number of bracket-enclosed wildcards
+            num_counters= len(pattern_fragments)-1 
+            multi_counters = [ranges_ab[i][0] for i in range(0, num_counters)]
+            all_matches_found = False
+            d_carry = 0            
+            while d_carry < num_counters:
+                    
+                # Find the next InstanceObj in the set of InstanceObjs which
+                # satisfy the wild-card pattern in pattern_fragments.
+
+                while d_carry < num_counters:
+
+                    candidate_descr_str = ''.join([pattern_fragments[i] +
+                                                   str(multi_counters[i])
+                                                   for i in range(0,num_counters)] \
+                                                      + \
+                                                      [pattern_fragments[num_counters]])
+
+                    #sys.stderr.write('DEBUG: /'+self.name+
+                    #                 '.LookupMultiDescrStr()\n'
+                    #                 '       looking up \"'+
+                    #                 candidate_descr_str+'\"\n')
+
+                    path_tokens = candidate_descr_str.split('/')
+                    i_last_ptkn, instobj = FollowPath(path_tokens, 
+                                                      self, 
+                                                      srcloc)
+
+                    # If there is an InstanceObj with that name,
+                    # then add it to the list of InstanceObjs to
+                    # which we will apply this modifier function,
+                    # and increment the counters
+
+                    # If found (and if the counter is within the range)...
+                    if ((i_last_ptkn == len(path_tokens)) and
+                        ((ranges_ab[d_carry][1] == -1) or
+                         (multi_counters[d_carry]<ranges_ab[d_carry][1]))):
+                        # (make sure it has not yet been "deleted")
+                        if (not instobj.IsDeleted()):
+                            instobj_list.append(instobj)
+                        d_carry = 0
+                        multi_counters[0] += 1
+                        #sys.stderr.write('DEBUG: InstanceObj found.\n')
+                        break
+
+
+                    # If there is no InstanceObj with that name,
+                    # then perhaps it is because we have incremented
+                    # the counter too high.  If there are multiple 
+                    # counters, increment the next most significant
+                    # counter, and reset this counter to 0.
+                    # Keep looking
+                    # (We only do this if the user neglected to explicitly
+                    #  specify an upper bound --> ranges_ab[d_carry[1]==-1)
+                    elif ((ranges_ab[d_carry][1] == -1) or
+                          (multi_counters[d_carry]>=ranges_ab[d_carry][1])):
+                        #sys.stderr.write('DEBUG: InstanceObj not found.\n')
+                        multi_counters[d_carry] = ranges_ab[d_carry][0]
+                        d_carry += 1
+                        if d_carry >= num_counters:
+                            break
+                        multi_counters[d_carry] += 1
+                    else:
+                        # Object was not found but we keep going.  Skip 
+                        # to the next entry in the multi-dimensional list.
+                        d_carry = 0
+                        multi_counters[0] += 1
+                        break
+
+        if (null_list_warning and (len(instobj_list) == 0)):
+            sys.stderr.write('WARNING('+g_module_name+'.LookupMultiDescrStr()):\n'
+                             '       Potential problem near '+
+                             ErrorLeader(srcloc.infile,
+                                         srcloc.lineno)+'\n'
+                             '       No objects (yet) matching name \"'+pattern_str+'\".\n')
+        if (null_list_error and 
+            (len(instobj_list) == 0)):
+            if len(pattern_fragments) == 1:
+                raise InputError('Error('+g_module_name+'.LookupMultiDescrStr()):\n'
+                                 '       Syntax error near '+
+                                 ErrorLeader(srcloc.infile,
+                                             srcloc.lineno)+'\n'
+                                 '       No objects matching name \"'+pattern_str+'\".')
+            else:
+                sys.stderr.write('WARNING('+g_module_name+'.LookupMultiDescrStr()):\n'
+                                 '       Potential problem near '+
+                                 ErrorLeader(srcloc.infile,
+                                             srcloc.lineno)+'\n'
+                                 '       No objects (yet) matching name \"'+pattern_str+'\".\n')
+                
+
+        return instobj_list
+
+
+
+
+    def __str__(self):
+        out_str = self.name
+        if len(self.children) > 0:
+            out_str += '('
+            i = 0
+            for child in self.children.values():
+                if i+1 < len(self.children):
+                    out_str += str(child)+', '
+                else:
+                    out_str += str(child)+')'
+                i += 1
+
+        return out_str
+
+
+
+
+
+    def DeleteSelf(self):
+        self.deleted = True
+
+    #  COMMENT1:       Don't get rid of pointers to yourself.  Knowing which
+    #                 objects you instantiated and destroyed might be useful
+    #                 in case you want to apply multiple delete [*] commands
+    #  COMMENT2:      Don't delete all the child nodes, and commands.  These are
+    #                 needed later (so that text-templates containing references
+    #                 to these nodes don't cause moltemplate to crash.)
+
+    #def UndeleteSelf(self):
+    #    self.deleted = False
+    #
+    #
+    #def DeleteProgeny(self):
+    #    for child in self.children.values():
+    #        if hasattr(child, 'DeleteProgeny'):
+    #            child.DeleteProgeny()
+    #        else:
+    #            child.DeleteSelf()
+    #    self.DeleteSelf();
+
+
+
+
+
+    def BuildInstanceTree(self,
+                          statobj,
+                          class_parents_in_use):
+        """
+        This takes care of the details of copying relevant data from an StaticObj
+        into a newly-created InstanceObj.  It allocates space for and performs 
+        a deep-copy of any instance variables (and new instance categories), but
+        it performs a shallow copy of everything else (template text, etc..).
+        This is done recursively for every child that this class instantiates.
+
+        """
+
+        if self.IsDeleted():
+            return
+
+        #sys.stderr.write('  DEBUG: '+self.name+
+        #                 '.BuildInstanceTree('+statobj.name+')\n')
+
+        #instance_refs = {}
+        # Keep track of which line in the file (and which file) we were 
+        # in when we began parsing the class which defines this instance, 
+        # as well as when we stopped parsing.
+        # (Don't do this if you are recusively searching class_parents because
+        # in that case you would be overwritting .statobj with with the parent.)
+        if len(class_parents_in_use) == 0:
+            self.statobj      = statobj
+            self.srcloc_begin = statobj.srcloc_begin
+            self.srcloc_end   = statobj.srcloc_end
+
+        # Make copies of the class_parents' StaticObj data.
+
+        # First deal with the "self.instance_commands_push"
+        # These commands should be carried out before any of the commands 
+        # in "self.instance_commands".
+        for command in statobj.instance_commands_push:
+            #self.commands.append(command)
+            self.ProcessCommand(command)
+
+        # Then deal with class parents
+        for class_parent in statobj.class_parents:
+            # Avoid the "Diamond of Death" multiple inheritance problem
+            if class_parent not in class_parents_in_use:
+                #sys.stderr.write('  DEBUG: '+self.name+'.class_parent = '+
+                #                 class_parent.name+'\n')
+                self.BuildInstanceTree(class_parent,
+                                       class_parents_in_use)
+            class_parents_in_use.add(class_parent)
+
+        # Now, deal with the data in THIS object and its children
+        assert((self.commands != None) and (self.categories != None))
+
+        # "instance_categories" contains a list of new "categories" (ie new 
+        # types of variables) to create whenever this class is instantiated.
+        # (This is used whenever we create a local counter variable: Suppose we
+        #  want to count the residues within a particular protein, when there
+        #  are multiple copies of the same protein in the simulation.)
+        for cat_name, cat in statobj.instance_categories.items():
+            assert(len(cat.bindings) == 0)
+            self.categories[cat_name] = Category(cat_name)
+            self.categories[cat_name].counter = cat.counter.__copy__()
+            # Note: Later on we will generate leaf nodes corresponding to
+            #       variables, and put references to them in this category.
+
+        # Deal with the "instance_commands",
+        for command in statobj.instance_commands:
+            #self.commands.append(command)
+            self.ProcessCommand(command)
+
+
+        # Finally deal with the "self.instance_commands_pop"
+        # These commands should be carried out after all of the commands 
+        # in "self.instance_commands".
+        for command in statobj.instance_commands_pop:
+            #self.commands.append(command)
+            self.ProcessCommand(command)
+
+
+
+
+
+    def ProcessCommand(self, command):
+
+        if isinstance(command, ModCommand):
+
+            sys.stderr.write('  processing command \"'+str(command)+'\"\n')
+            mod_command = command
+            instobj_list = self.LookupMultiDescrStr(mod_command.multi_descr_str,
+                                                    mod_command.command.srcloc)
+
+            if isinstance(mod_command.command, DeleteCommand):
+
+                # Delete any objects we have created so far
+                # whose name matches mod_command.multi_descr_str:
+                for instobj in instobj_list:
+                    instobj.DeleteSelf()
+                    #instobj.DeleteProgeny()
+
+            elif len(instobj_list) == 0:
+
+                raise InputError('Error('+g_module_name+'.ProcessCommand()):\n'
+                                 '       Syntax error at or before '+
+                                 ErrorLeader(mod_command.command.srcloc.infile,
+                                             mod_command.command.srcloc.lineno)+'\n'
+                                 '       No objects matching name \"'+
+                                 mod_command.multi_descr_str+'\"\n'
+                                 '          (If the object is an array, include brackets. Eg. \"molecules[*][*][*]\")')
+
+            else:
+                for instobj in instobj_list:
+                    assert(not isinstance(mod_command.command, DeleteCommand))
+                    command = mod_command.command.__copy__()
+                    self.ProcessContextNodes(command)
+                    if isinstance(command, PushCommand):
+                        instobj.commands_push.append(command)
+                    elif isinstance(mod_command.command, PopCommand):
+                        instobj.commands_pop.insert(0, command)
+                    else:
+                        # I don't know if any other types commands will ever
+                        # occur but I handle them below, just in case...
+                        assert(not isinstance(command, InstantiateCommand))
+                        instobj.commands.append(command.__copy__())
+
+            return  # ends "if isinstance(command, ModCommand):"
+
+
+        # Otherwise:
+        command = command.__copy__()
+        self.ProcessContextNodes(command)
+
+
+        if isinstance(command, InstantiateCommand):
+            sys.stderr.write('  processing command \"'+str(command)+'\"\n')
+            self.commands.append(command) #<- useful later to keep track of the
+                                          #   order that children were created
+
+            # check to make sure no child of that name was previously defined
+            prev_child = self.children.get(command.name)
+            if ((prev_child != None) and (not prev_child.IsDeleted())):
+                raise InputError('Error near '+
+                                 ErrorLeader(command.srcloc.infile,
+                                             command.srcloc.lineno)+'\n'
+                                 '   Object \"'+command.name+'\" is already defined.\n')
+
+            child = InstanceObj(command.name, self)
+            command.instobj = child
+
+            if command.class_ref.statobj_str == '':
+                child.DeleteSelf()
+
+                # Why?  This if-then check handles the case when the user
+                # wants to create an array of molecules with random vacancies.
+                # When this happens, some of the instance commands will
+                # contain instructions to create a copy of a molecule with
+                # an empty molecule-type-string (class_ref.statobj_str).
+                # Counter-intuitively, ...
+                #  ...we DO want to create something here so that the user can
+                # safely loop over the array without generating an error.
+                # (Such as to delete elements, or move the remaining
+                #  members in the array.)  We just want to mark it as
+                # 'deleted'.  (That's what "DeleteSelf()" does.)
+            else:
+
+                # This is the heart of "BuildInstanceTree()"
+                # (which implements object composition)
+                new_class_parents_in_use = set([])
+                child.BuildInstanceTree(command.class_ref.statobj,
+                                        new_class_parents_in_use)
+
+            self.children[child.name] = child
+
+
+        elif isinstance(command, WriteFileCommand):
+            #sys.stderr.write('  processing command \"'+str(command)+'\"\n')
+
+            self.commands.append(command)
+
+            for var_ref in command.tmpl_list:
+                # Process the VarRef entries in the tmpl_list, 
+                #   (and check they have the correct prefix: either '$' or '@')
+                # Ignore other entries (for example, ignore TextBlocks).
+
+
+                if (isinstance(var_ref, VarRef) and (var_ref.prefix[0] == '$')):
+
+                    if (var_ref.descr_str[:4] == 'mol:'):
+                        pass
+
+                    var_ref.nptr.cat_name, var_ref.nptr.cat_node, var_ref.nptr.leaf_node = \
+                        DescrToCatLeafNodes(var_ref.descr_str,
+                                            self,
+                                            var_ref.srcloc,
+                                            True)
+
+
+                    categories = var_ref.nptr.cat_node.categories
+
+                    # "categories" is a dictionary storing "Category" objects
+                    # indexed by category names.
+
+                    # Note to self:  Always use the ".categories" member, 
+                    #  (never the ".instance_categories" member.
+                    #  ".instance_categories" are only used temporarilly before 
+                    #  we instantiate, ie. before we build the tree of InstanceObjs.)
+
+                    category = categories[var_ref.nptr.cat_name]
+                    # "category" is a Category object containing a
+                    # dictionary of VarBinding objects, and an internal counter.
+                    
+                    var_bindings = category.bindings
+                    # "var_bindings" is a dictionary storing "VarBinding" 
+                    # objects, indexed by leaf nodes.  Each leaf node 
+                    # corresponds to a unique variable in this category.
+
+                    # --- Now update "var_bindings" ---
+
+                    # Search for the "VarBinding" object that
+                    # corresponds to this leaf node.
+                    # If not found, then create one.
+
+                    if var_ref.nptr.leaf_node in var_bindings:
+                        var_binding = var_bindings[var_ref.nptr.leaf_node]
+                        # "var_binding" stores the information for a variable,
+                        # including pointers to all of the places the variable 
+                        # is rerefenced, the variable's (full) name, and value.
+                        #
+                        # Keep track of all the places that varible is
+                        # referenced by updating the ".refs" member
+                        var_binding.refs.append(var_ref)
+                    else:
+                        # Not found, so we create a new binding.
+                        var_binding       = VarBinding()
+
+                        # var_binding.refs contains a list of all the places
+                        # this variable is referenced. Start with this var_ref:
+                        var_binding.refs  = [var_ref]
+
+                        # keep track of the cat_node, cat_name, leaf_node:
+                        var_binding.nptr = var_ref.nptr
+
+                        # "var_binding.full_name" stores a unique string like 
+                        #   '@/atom:Water/H' or '$/atom:water[1423]/H2', 
+                        # which contains the full path for the category and leaf
+                        # nodes, and uniquely identifies this variable globally.
+                        # Thus these strings correspond uniquely (ie. in a 
+                        # one-to-one fashion) with the nodes they represent.
+
+
+                        var_binding.full_name = var_ref.prefix[0] + \
+                            CanonicalDescrStr(var_ref.nptr.cat_name,
+                                              var_ref.nptr.cat_node,
+                                              var_ref.nptr.leaf_node,
+                                              var_ref.srcloc)
+                        # (These names can always be generated later when needed
+                        #  but it doesn't hurt to keep track of it here too.)
+
+
+                        # Now add this binding to the other
+                        # bindings in this category:
+                        var_bindings[var_ref.nptr.leaf_node] = var_binding
+
+                        ##vb## var_ref.nptr.leaf_node.AddVarBinding(var_binding)
+
+                        var_binding.category = category
+
+
+                    # It's convenient to add a pointer in the opposite direction
+                    # so that later if we find the var_ref, we can find its
+                    # binding and visa-versa. (Ie. two-way pointers)
+                    var_ref.binding = var_binding
+
+                    assert(var_ref.nptr.leaf_node in var_bindings)
+
+
+
+        else:
+            # Otherwise, we don't know what this command is yet.
+            # Append it to the list of commands and process it/ignore it later.
+            self.commands.append(command)
+
+
+
+    def ProcessContextNodes(self, command):
+        if hasattr(command, 'context_node'):
+            # Lookup any nodes pointers to instobjs
+            if command.context_node != None:
+                if type(command.context_node) is str:
+                    command.context_node = StrToNode(command.context_node,
+                                                     self,
+                                                     command.srcloc)
+            # (Otherwise, just leave it as None)
+
+
+
+    def BuildCommandList(self, command_list):
+        """ 
+        Search the commands in the tree and make a linear list of commands
+        in the order they should be carried out.
+
+        """
+
+        if self.IsDeleted():
+            return
+
+        if (len(self.commands) == 0):
+            assert(len(self.children) == 0)
+            # To save memory don't generate any commands
+            # for trivial (leaf) nodes
+            return
+
+        # Add a special note to the list of commands to indicate which object
+        # the commands refer to.  (This might be useful one day.)
+        # Later we can loop through this command list and still be able to tell 
+        # whether or not we are within the scope of a particular class or instance
+        # (by seeing if we are between a "ScopeBegin" and "ScopeEnd" pair).
+
+        command_list.append(ScopeBegin(self, self.srcloc_begin))
+        # Note:
+        # The previous version looped over all commands in this node, and then
+        # recursively invoke BuildCommandList() on all the children of this node
+        # We don't do that anymore because it does not take into account the
+        # order that various child objects were created/instantiated
+        # which potentially could occur in-between other commands.  Instead,
+        # now we loop through the command_list and recursively visit child
+        # nodes only when we encounter them in the command list.
+
+        for command in self.commands_push:
+            assert(isinstance(command, InstantiateCommand) == False)
+            command_list.append(command)
+
+        for command in self.commands:
+            if isinstance(command, InstantiateCommand):
+                #child = self.children[command.name]
+                #  the above line does not work because you may have
+                #  deleted that child after you created and then
+                #  replaced it by somebody else.  Store the node.
+                child = command.instobj
+                child.BuildCommandList(command_list)
+            else:
+                command_list.append(command)
+
+        for command in self.commands_pop:
+            assert(isinstance(command, InstantiateCommand) == False)
+            command_list.append(command)
+
+        command_list.append(ScopeEnd(self, self.srcloc_begin))
+
+
+
+
+
+
+def AssignTemplateVarPtrs(tmpl_list, context_node):
+    """ 
+       Now scan through all the variables within the templates defined 
+    for this context_node (either static or dynamic depending on var_filter). 
+    Each reference to a variable in the template has a descriptor which 
+    indicates the variable's type, and in which molecule it is defined (ie 
+    where it is located in the molecule instance tree or type definition tree).
+    (See comments for "class VarNPtr(object):" above for details.)
+
+         Eventually we want to assign a value to each variable. 
+    This same variable (node) may appear multiple times in diffent templates. 
+    So we also create a place to store this variable's value, and also assign 
+    (two-way) pointers from the VarRef in the template, to this storage area so
+    that later on when we write out the contents of the template to a file, we
+    can substitute this variable with it's value, in all the places it appears.
+
+    """
+
+    for var_ref in tmpl_list:
+        # Process the VarRef entries in the tmpl_list, 
+        #   (and check they have the correct prefix: either '$' or '@')
+        # Ignore other entries (for example, ignore TextBlocks).
+
+
+        if (isinstance(var_ref, VarRef) and
+            ((isinstance(context_node, StaticObj) and 
+              (var_ref.prefix[0] == '@'))
+             or
+             (isinstance(context_node, InstanceObjBasic) and 
+              (var_ref.prefix[0] == '$')))):
+
+
+
+            var_ref.nptr.cat_name, var_ref.nptr.cat_node, var_ref.nptr.leaf_node = \
+                DescrToCatLeafNodes(var_ref.descr_str,
+                                    context_node,
+                                    var_ref.srcloc,
+                                    True)
+
+
+            categories = var_ref.nptr.cat_node.categories
+
+            # "categories" is a dictionary storing "Category" objects
+            # indexed by category names.
+
+            # Note to self:  Always use the ".categories" member, 
+            #  (never the ".instance_categories" member.
+            #  ".instance_categories" are only used temporarilly before 
+            #  we instantiate, ie. before we build the tree of InstanceObjs.)
+
+
+            category = categories[var_ref.nptr.cat_name]
+            # "category" is a Category object containing a
+            # dictionary of VarBinding objects, and an internal counter.
+                    
+            var_bindings = category.bindings
+            # "var_bindings" is a dictionary storing "VarBinding" 
+            # objects, indexed by leaf nodes.  Each leaf node 
+            # corresponds to a unique variable in this category.
+
+            # --- Now update "var_bindings" ---
+
+            # Search for the "VarBinding" object that
+            # corresponds to this leaf node.
+            # If not found, then create one.
+
+            if var_ref.nptr.leaf_node in var_bindings:
+                var_binding = var_bindings[var_ref.nptr.leaf_node]
+                # "var_binding" stores the information for a variable,
+                # including pointers to all of the places the variable 
+                # is rerefenced, the variable's (full) name, and value.
+                #
+                # Keep track of all the places that varible is
+                # referenced by updating the ".refs" member
+                var_binding.refs.append(var_ref)
+            else:
+                # Not found, so we create a new binding.
+                var_binding       = VarBinding()
+
+                # var_binding.refs contains a list of all the places
+                # this variable is referenced. Start with this var_ref:
+                var_binding.refs  = [var_ref]
+
+                # keep track of the cat_node, cat_name, leaf_node:
+                var_binding.nptr = var_ref.nptr
+
+                # "var_binding.full_name" stores a unique string like 
+                #   '@/atom:Water/H' or '$/atom:water[1423]/H2', 
+                # which contains the full path for the category and leaf
+                # nodes, and uniquely identifies this variable globally.
+                # Thus these strings correspond uniquely (ie. in a 
+                # one-to-one fashion) with the nodes they represent.
+
+
+                var_binding.full_name = var_ref.prefix[0] + \
+                            CanonicalDescrStr(var_ref.nptr.cat_name,
+                                              var_ref.nptr.cat_node,
+                                              var_ref.nptr.leaf_node,
+                                              var_ref.srcloc)
+                # (These names can always be generated later when needed
+                #  but it doesn't hurt to keep track of it here too.)
+
+
+                # Now add this binding to the other
+                # bindings in this category:
+                var_bindings[var_ref.nptr.leaf_node] = var_binding
+
+                ##vb## var_ref.nptr.leaf_node.AddVarBinding(var_binding)
+
+                var_binding.category = category
+
+            # It's convenient to add a pointer in the opposite direction
+            # so that later if we find the var_ref, we can find its
+            # binding and visa-versa. (Ie. two-way pointers)
+            var_ref.binding = var_binding
+
+            assert(var_ref.nptr.leaf_node in var_bindings)
+
+
+
+
+
+def AssignStaticVarPtrs(context_node, search_instance_commands = False):
+
+    #sys.stdout.write('AssignVarPtrs() invoked on node: \"'+NodeToStr(context_node)+'\"\n')
+
+    if search_instance_commands:
+        assert(isinstance(context_node, StaticObj))
+        commands = context_node.instance_commands
+    else:
+        # Note: Leaf nodes contain no commands, so skip them
+        if (not hasattr(context_node, 'commands')):
+            return
+        # Otherwise process their commands
+        commands = context_node.commands
+
+
+    for command in commands:
+
+        if isinstance(command, WriteFileCommand):
+            AssignTemplateVarPtrs(command.tmpl_list, context_node)
+
+    # Recursively invoke AssignVarPtrs() on all (non-leaf) child nodes:
+    for child in context_node.children.values():
+        AssignStaticVarPtrs(child, search_instance_commands)
+
+
+
+
+
+
+#def AssignVarOrderByFile(context_node, search_instance_commands=False):
+#    """
+#    For each category in context_node, and each variable in that category,
+#    set the order of each variable equal to the position of that variable 
+#    in the user's input file.
+#
+#    """
+#
+#    if search_instance_commands:
+#        assert(isinstance(context_node, StaticObj))
+#        commands = context_node.instance_commands_push + \
+#                   context_node.instance_commands + \
+#                   context_node.instance_commands_pop
+#    else:
+#        commands = context_node.commands
+#    for command in commands:
+#        if isinstance(command, WriteFileCommand):
+#            tmpl_list = command.tmpl_list
+#            for var_ref in tmpl_list:
+#                if isinstance(var_ref, VarRef):
+#                    if (((var_ref.prefix == '@') and
+#                         isinstance(context_node, StaticObj)) or
+#                        ((var_ref.prefix == '$') and
+#                         isinstance(context_node, InstanceObjBasic))):
+#                    #if ((var_ref.prefix == '@') or
+#                    #    (not search_instance_commands)):
+#                        if ((var_ref.binding.order == -1) or 
+#                            (var_ref.binding.order > var_ref.srcloc.order)):
+#                            var_ref.binding.order = var_ref.srcloc.order
+#
+#    for child in context_node.children.values():
+#        AssignVarOrderByFile(child, search_instance_commands)
+
+
+
+
+
+def AssignVarOrderByCommand(command_list, prefix_filter):
+    """
+    For each category in context_node, and each variable in that category,
+    set the order of each variable according to the position of the
+    write(), write_once(), or other command that created it.
+    Only variables with the correct prefix ('$' or '@') are affected.
+
+    """
+    count = 0
+    for command in command_list:
+        if isinstance(command, WriteFileCommand):
+            tmpl_list = command.tmpl_list
+            for var_ref in tmpl_list:
+                if isinstance(var_ref, VarRef):
+                    if var_ref.prefix in prefix_filter:
+                        count += 1
+                        if ((var_ref.binding.order is None) or 
+                            (var_ref.binding.order > count)):
+                            var_ref.binding.order = count
+
+
+
+
+
+
+def AutoAssignVals(cat_node, 
+                   sort_variables,
+                   reserved_values = None,
+                   ignore_prior_values = False):
+    """
+    This function automatically assigns all the variables 
+    belonging to all the categories in cat_node.categories.
+    Each category has its own internal counter.  For every variable in that
+    category, query the counter (which usually returns an integer), 
+    and assign the variable to it.  Exceptions can be made if the integer 
+    is reserved by some other variable, or if it has been already assigned.
+    Afterwards, we recursively search the child nodes recursively 
+    (in a depth-first-search order).
+
+    sort_variables: Sorting the variables according to their "binding.order" 
+                    counters is optional.
+
+    """    
+
+    if (not hasattr(cat_node, 'categories')):
+        # (sometimes leaf nodes lack a 'categories' member, to save memory)
+        return
+
+    # Search the tree in a depth-first-search manner.
+    # For each node, examine the "categories" associated with that node
+    # (ie the list of variables whose counters lie within that node's scope).
+    for cat_name, cat in cat_node.categories.items():
+
+        # Loop through all the variables in this category.
+
+        if sort_variables:
+
+            # Sort the list of variables according to var_binding.order
+
+            # First, print a progress indicator (this could be slow)
+            prefix = '$'
+            # Is this parent_node an StaticObj? (..or inherit from StaticObj?)
+            if isinstance(cat_node, StaticObj):
+                prefix = '@'
+            sys.stderr.write('  sorting variables in category: '+prefix+
+                             CanonicalCatName(cat_name, cat_node)+':\n')
+            
+            var_bind_iter = iter(sorted(cat.bindings.items(), 
+                                        key=operator.itemgetter(1)))
+        else:
+            # Just iterate through them in the order that they were added
+            # to the category list.  (This happens to be the same order as 
+            # we found it earlier when searching the tree.)
+            var_bind_iter = iter(cat.bindings.items())
+
+
+        for leaf_node,var_binding in var_bind_iter:
+
+            if ((var_binding.value is None) or ignore_prior_values):
+
+                if var_binding.nptr.leaf_node.name[:9] == '__query__':
+                    #   -- THE "COUNT" HACK --
+                    # '__query__...' variables are not really variables.
+                    # They are a mechanism to allow the user to query the
+                    # category counter without incrementing it.
+                    var_binding.value = str(cat.counter.query())
+
+                elif HasWildCard(var_binding.full_name):
+                    #   -- The wildcard hack ---
+                    # Variables containing * or ? characters in their names
+                    # are not allowed.  These are not variables, but patterns
+                    # to match with other variables.  Represent them by the
+                    # (full-path-expanded) string containing the * or ?.
+                    var_binding.value = var_binding.full_name
+
+                else:
+
+                    if (not var_binding.nptr.leaf_node.IsDeleted()):
+
+                        # For each (regular) variable, query this category's counter
+                        # (convert it to a string), and see if it is already in use
+                        # (in this category). If not, then set this variable's value
+                        # to the counter's value. Either way, increment the counter.
+                        while True:
+                            cat.counter.incr()
+                            value = str(cat.counter.query())
+                            if ((reserved_values is None) or 
+                                ((cat, value) not in reserved_values)):
+                                break
+
+                        var_binding.value = value
+
+    # Recursively invoke AssignVarValues() on all child nodes
+    for child in cat_node.children.values():
+        AutoAssignVals(child,
+                       sort_variables,
+                       reserved_values,
+                       ignore_prior_values)
+
+
+
+
+
+
+# Did the user ask us to reformat the output string?
+# This information is encoded in the variable's suffix.
+def ExtractFormattingCommands(suffix):
+    if (len(suffix) <= 1):
+        return None, None
+    if suffix[-1] == '}': # Get rid of any trailing '}' characters
+        suffix = suffix[:-1]
+    if suffix[-1] != ')': # Format functions are always followed by parens
+        return None, None
+    else:
+        idot = suffix.find('.') # Format functions usually preceeded by '.'
+        ioparen = suffix.find('(')
+        icparen = suffix.find(')')
+        format_fname = suffix[idot+1:ioparen]
+        args = suffix[ioparen+1:icparen]
+        args = args.split(',')
+        for i in range(0, len(args)):
+            args[i] = RemoveOuterQuotes(args[i].strip(), '\"\'')
+        return format_fname, args
+
+
+
+
+def Render(tmpl_list, substitute_vars=True):
+    """ 
+    This function converts a TextBlock,VarRef list into a string.
+    It is invoked by WriteTemplatesValue() in order to print
+    out the templates stored at each node of the tree.
+
+    """
+
+    out_str_list = []
+    i = 0
+    while i < len(tmpl_list):
+        entry = tmpl_list[i]
+        if isinstance(entry, VarRef):
+            var_ref = entry
+            var_bindings = var_ref.nptr.cat_node.categories[var_ref.nptr.cat_name].bindings
+            #if var_ref.nptr.leaf_node not in var_bindings:
+            #assert(var_ref.nptr.leaf_node in var_bindings)
+            if var_ref.nptr.leaf_node.IsDeleted():
+                raise InputError('Error near '+
+                                 ErrorLeader(var_ref.srcloc.infile,
+                                             var_ref.srcloc.lineno)+'\n'
+                                 '   The variable you referred to does not exist:\n\n'
+                                 '     '+var_ref.prefix+var_ref.descr_str+var_ref.suffix+'\n\n'
+                                 '   (You probably deleted it or something it belonged to earlier.)\n')
+            else:
+                if substitute_vars:
+                    value = var_bindings[var_ref.nptr.leaf_node].value
+                    format_fname, args = ExtractFormattingCommands(var_ref.suffix)
+                    if format_fname == 'ljust':
+                        if len(args) == 1:
+                            value = value.ljust(int(args[0]))
+                        else:
+                            value = value.ljust(int(args[0]), args[1])
+                    elif format_fname == 'rjust':
+                        if len(args) == 1:
+                            value = value.rjust(int(args[0]))
+                        else:
+                            value = value.rjust(int(args[0]), args[1])
+                    out_str_list.append(value)
+
+                else:
+                    out_str_list.append(var_ref.prefix +
+                        SafelyEncodeString(var_bindings[var_ref.nptr.leaf_node].full_name[1:]) +
+                        var_ref.suffix)
+
+        else:
+            assert(isinstance(entry, TextBlock))
+            out_str_list.append(entry.text)
+        i += 1
+
+    return ''.join(out_str_list)
+
+
+
+
+
+
+def MergeWriteCommands(command_list):
+    """ Write commands are typically to the same file.
+    We can improve performance by appending all of
+    commands that write to the same file together before
+    carrying out the write commands.
+
+    """
+    file_templates = defaultdict(list)
+    for command in command_list:
+        if isinstance(command, WriteFileCommand):
+            if command.filename != None:
+                file_templates[command.filename] += \
+                    command.tmpl_list
+
+    return file_templates
+
+
+
+def WriteTemplatesValue(file_templates):
+    """ Carry out the write() and write_once() commands (which 
+    write out the contents of the templates contain inside them).
+
+    """
+    for filename, tmpl_list in file_templates.items():
+        if filename == '':
+            out_file = sys.stdout
+        else:
+            out_file = open(filename, 'a')
+
+        out_file.write(Render(tmpl_list, substitute_vars=True))
+        if filename != '':
+            out_file.close()
+
+    # Alternate (old method):
+    #for command in command_list:
+    #    if isinstance(command, WriteFileCommand):
+    #        if command.filename != None:
+    #            if command.filename == '':
+    #                out_file = sys.stdout
+    #            else:
+    #                out_file = open(command.filename, 'a')
+    #
+    #            out_file.write(Render(command.tmpl_list))
+    #
+    #           if command.filename != '':
+    #               out_file.close()
+
+
+
+def WriteTemplatesVarName(file_templates):
+    """ Carry out the write() and write_once() commands (which 
+    write out the contents of the templates contain inside them).
+    However variables within the templates are represented by their 
+    full name instead of their assigned value.
+
+    """
+
+    for filename, tmpl_list in file_templates.items():
+        if filename != '':
+            out_file = open(filename + '.template', 'a')
+            out_file.write(Render(tmpl_list, substitute_vars=False))
+            out_file.close()
+
+
+
+def EraseTemplateFiles(command_list):
+    filenames = set([])
+    for command in command_list:
+        if isinstance(command, WriteFileCommand):
+            if (command.filename != None) and (command.filename != ''):
+                if command.filename not in filenames:
+                    filenames.add(command.filename)
+                    # Openning the files (in mode 'w') and closing them again
+                    # erases their contents.
+                    out_file = open(command.filename, 'w')
+                    out_file.close()
+                    out_file = open(command.filename + '.template', 'w')
+                    out_file.close()
+
+#def ClearTemplates(file_templates):
+#    for filename in file_templates:
+#        if filename != '':
+#            out_file = open(filename, 'w')
+#            out_file.close()
+#            out_file = open(filename + '.template', 'w')
+#            out_file.close()
+
+
+
+def WriteVarBindingsFile(node):
+    """ Write out a single file which contains a list of all 
+    of the variables defined (regardless of which class they 
+    were defined in).  Next to each variable name is the corresponding
+    information stored in that variable (a number) that variable. 
+
+    """
+    if (not hasattr(node, 'categories')):
+        # (sometimes leaf nodes lack a 'categories' member, to save memory)
+        return
+
+    out = open('ttree_assignments.txt', 'a')
+    for cat_name in node.categories:
+        var_bindings = node.categories[cat_name].bindings
+        for nd, var_binding in var_bindings.items():
+            if nd.IsDeleted():
+                continue   # In that case, skip this variable
+
+            #if type(node) is type(nd):
+            if ((isinstance(node, InstanceObjBasic) and isinstance(nd, InstanceObjBasic))
+                or
+                (isinstance(node, StaticObj) and isinstance(nd, StaticObj))):
+
+                # Now omit variables whos names contain "*" or "?"
+                # (these are actually not variables, but wildcard patterns)
+                if not HasWildCard(var_binding.full_name):
+                    if len(var_binding.refs) > 0:
+                        usage_example = '       #'+\
+                            ErrorLeader(var_binding.refs[0].srcloc.infile, \
+                                        var_binding.refs[0].srcloc.lineno)
+                    else:
+                        usage_example = ''
+                    out.write(SafelyEncodeString(var_binding.full_name) +'   '+
+                              SafelyEncodeString(var_binding.value)
+                              +usage_example+'\n')
+    out.close()
+    for child in node.children.values():
+        WriteVarBindingsFile(child)
+
+
+
+def CustomizeBindings(bindings,
+                      g_objectdefs,
+                      g_objects):
+
+    var_assignments = set()
+
+    for name,vlpair in bindings.items():
+
+        prefix = name[0]
+        var_descr_str = name[1:]
+
+        value   = vlpair.val
+        dbg_loc = vlpair.loc
+
+        if prefix == '@':
+            var_binding = LookupVar(var_descr_str,
+                                    g_objectdefs, 
+                                    dbg_loc)
+        elif prefix == '$':
+            var_binding = LookupVar(var_descr_str, 
+                                    g_objects,
+                                    dbg_loc)
+        else:
+            # If the user neglected a prefix, this should have generated
+            # an error earlier on.
+                assert(False) 
+
+        # Change the assignment:
+        var_binding.value = value
+        var_assignments.add((var_binding.category, value))
+
+        #sys.stderr.write('  CustomizeBindings: descr=' + var_descr_str +
+        #                 ', value=' + value + '\n')
+
+    return var_assignments
+
+
+
+
+##############################################################
+#####################  BasicUI functions #####################
+# These functions are examples of how to use the StaticObj 
+# and InstanceObj data structures above, and to read a ttree file.
+# These are examples only.  New programs based on ttree_lib.py 
+# will probably require their own settings and functions.
+##############################################################
+
+
+def BasicUIReadBindingsFile(bindings_so_far, filename):
+    try:
+        f = open(filename, 'r')
+    except IOError: 
+        sys.stderr.write('Error('+g_filename+'):\n''       : unable to open file\n'
+                         '\n'
+                         '       \"'+filename+'\"\n'
+                         '       for reading.\n'
+                         '\n'
+                         '       (If you were not trying to open a file with this name, then this could\n'
+                         '        occur if you forgot to enclose your command-line-argument in quotes,\n'
+                         '        For example, use: \'$atom:wat[2]/H1 20\' or "\$atom:wat[2]/H1 to 20"\n'
+                         '        to set the variable $atom:wat[2]/H1 to 20.)\n')
+        sys.exit(1)
+
+    BasicUIReadBindingsStream(bindings_so_far, f, filename)
+    f.close()
+
+
+
+
+def BasicUIReadBindingsText(bindings_so_far, text, source_name=''):
+    if sys.version > '3':
+        in_stream = io.StringIO(text)
+    else:
+        in_stream = cStringIO.StringIO(text)
+    return BasicUIReadBindingsStream(bindings_so_far, in_stream, source_name)
+
+
+
+class ValLocPair(object):
+    __slots__=["val","loc"]
+    def __init__(self,
+                 val = None,
+                 loc = None):
+        self.val = val
+        self.loc = loc
+
+
+def BasicUIReadBindingsStream(bindings_so_far, in_stream, source_name=''):
+
+    # EXAMPLE (simple version)
+    # The simple version of this function commented out below
+    # does not handle variable whose names or values
+    # contain strange or escaped characters, quotes or whitespace.
+    # But I kept it in for illustrative purposes:
+    #
+    #for line in f:
+    #    line = line.strip()
+    #    tokens = line.split()
+    #    if len(tokens) == 2:
+    #        var_name  = tokens[0]
+    #        var_value = tokens[1]
+    #        var_assignments[var_name] = var_value
+    #f.close()
+
+
+    lex = TemplateLexer(in_stream, source_name)
+    tmpllist = lex.ReadTemplate()
+    i = 0
+    if isinstance(tmpllist[0], TextBlock):
+        i += 1
+    while i+1 < len(tmpllist):
+        # process one line at a time (2 entries per line)
+        var_ref = tmpllist[i]
+        text_block = tmpllist[i+1]
+        assert(isinstance(var_ref, VarRef))
+        if (not isinstance(text_block, TextBlock)):
+            raise InputError('Error('+g_filename+'):\n'
+                             '       This is not a valid name-value pair:\n'
+                             '          \"'+var_ref.prefix+var_ref.descr_str+' '+text_block.text.rstrip()+'\"\n'
+                             '       Each variable asignment should contain a variable name (beginning with\n'
+                             '       @ or $) followed by a space, and then a string you want to assign to it.\n'
+                             '       (Surrounding quotes are optional and will be removed.)\n')
+
+        # Variables in the ttree_assignments.txt file use "full-path" style.
+        # In other words, the full name of the variable, (including all
+        # path information) is stored var_ref.descr_str,
+        # and the first character of the prefix stores either a @ or $
+        var_name  = var_ref.prefix[:1] + var_ref.descr_str
+        text = SplitQuotedString(text_block.text.strip())
+        var_value = EscCharStrToChar(RemoveOuterQuotes(text, '\'\"'))
+        bindings_so_far[var_name] = ValLocPair(var_value, lex.GetSrcLoc())
+        i += 2
+
+
+
+
+class BasicUISettings(object):
+    """
+    BasicUISettings() contains several run-time user customisations 
+    for ttree. (These effect the order and values assigned to variables 
+    in a ttreee file). 
+    This object, along with the other "UI" functions below are examples only.
+    (New programs based on ttree_lib.py will probably have their own settings
+     and functions.)
+
+    Members:
+        user_bindings 
+        user_bindings_x
+    These are lists containing pairs of variable names, 
+    and the string values they are bound to (which are typically numeric).
+    Values specified in the "user_bindings_x" list are "exclusive".
+    This means their values are reserved, so that later on, when other 
+    variables (in the same category) are automatically assigned to values, care
+    care will be taken to avoid duplicating the values in user_bindings_x.
+    However variables in the "user_bindings" list are assigned without regard
+    to the values assigned to other variables, and may or may not be unique.
+
+        order_method
+    The order_method specifies the order in which values will be automatically 
+    assigned to variables.  (In the context of building molecular simulation
+    input files, this helps the user to insure that the order of the atoms
+    created by the ttree file matches the order they appear in other files
+    created by other programs.)
+
+    """
+    def __init__(self,
+                 user_bindings_x=None,
+                 user_bindings=None,
+                 order_method='by_command',
+                 lex=None):
+        if user_bindings_x:
+            self.user_bindings_x = user_bindings_x
+        else:
+            self.user_bindings_x = OrderedDict()
+        if user_bindings:
+            self.user_bindings = user_bindings
+        else:
+            self.user_bindings = OrderedDict()
+        self.order_method = order_method
+        self.lex = lex
+
+
+
+
+def BasicUIParseArgs(argv, settings):
+    """
+    BasicUIParseArgs()
+    The following function contains part of the user interface for a 
+    typical ttree-based program.  This function processes an argument list
+    and extracts the common ttree user settings.
+    This function, along with the other "UI" functions below are examples only.
+    (New programs based on ttree_lib.py will probably have their own UI.)
+    
+    """
+
+    #argv = [arg for arg in orig_argv] # (make a deep copy of "orig_argv")
+
+    # This error message is used in multiple places:
+
+    bind_err_msg = 'should either be followed by a 2-column\n'+\
+        '      file (containing variable-value pairs on each line).\n'+\
+        '   --OR-- a quoted string (such as \"@atom:x 2\")\n'+\
+        '      with the full variable name and its desired value.'
+    bind_err_msg_var = 'Missing value, or space needed separating variable\n'+\
+        '      and value. (Remember to use quotes to surround the argument\n'+\
+        '      containing the variable name, and it\'s assigned value.)'
+
+    i = 1
+
+
+    while i < len(argv):
+        #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n')
+        if argv[i] == '-a':
+            if ((i+1 >= len(argv)) or (argv[i+1][:1] == '-')):
+                raise InputError('Error('+g_filename+'):\n'
+                                 '      Error in -a \"'+argv[i+1]+' argument.\"\n'
+                                 '      The -a flag '+bind_err_msg)
+            if (argv[i+1][0] in '@$'):
+                #tokens = argv[i+1].strip().split(' ')
+                tokens = SplitQuotedString(argv[i+1].strip())
+                if len(tokens) < 2:
+                    raise InputError('Error('+g_filename+'):\n'
+                                     '      Error in -a \"'+argv[i+1]+'\" argument.\n'
+                                     '      '+bind_err_msg_var)
+                BasicUIReadBindingsText(settings.user_bindings_x,
+                                        argv[i+1], 
+                                        '__command_line_argument__')
+            else:
+                BasicUIReadBindingsFile(settings.user_bindings_x,
+                                        argv[i+1])
+            #i += 2
+            del(argv[i:i+2])
+        elif argv[i] == '-b':
+            if ((i+1 >= len(argv)) or (argv[i+1][:1] == '-')):
+                raise InputError('Error('+g_filename+'):\n'
+                                 '      Error in -b \"'+argv[i+1]+' argument.\"\n'
+                                 '      The -b flag '+bind_err_msg)
+            if (argv[i+1][0] in '@$'):
+                #tokens = argv[i+1].strip().split(' ')
+                tokens = SplitQuotedString(argv[i+1].strip())
+                if len(tokens) < 2:
+                    raise InputError('Error('+g_filename+'):\n'
+                                     '      Error in -b \"'+argv[i+1]+'\" argument.\n'
+                                     '      '+bind_err_msg_var)
+                BasicUIReadBindingsText(settings.user_bindings,
+                                        argv[i+1], 
+                                        '__command_line_argument__')
+            else:
+                BasicUIReadBindingsFile(settings.user_bindings,
+                                        argv[i+1])
+            #i += 2
+            del(argv[i:i+2])
+        elif argv[i] == '-order-command':
+            settings.order_method = 'by_command'
+            #i += 1
+            del(argv[i:i+1])
+        elif argv[i] == '-order-file':
+            settings.order_method = 'by_file'
+            #i += 1
+            del(argv[i:i+1])
+        elif ((argv[i] == '-order-tree') or (argv[i] == '-order-dfs')):
+            settings.order_method = 'by_tree'
+            del(argv[i:i+1])
+        elif ((argv[i] == '-importpath') or
+              (argv[i] == '-import-path') or
+              (argv[i] == '-import_path')):
+            if ((i+1 >= len(argv)) or (argv[i+1][:1] == '-')):
+                raise InputError('Error('+g_filename+'):\n'
+                                 '     Error in \"'+argv[i]+'\" argument.\"\n'
+                                 '     The \"'+argv[i]+'\" argument should be followed by the name of\n'
+                                 '     an environment variable storing a path for including/importing files.\n')
+            TtreeShlex.custom_path = RemoveOuterQuotes(argv[i+1])
+            del(argv[i:i+2])
+
+        elif ((argv[i][0] == '-') and (__name__ == "__main__")):
+            #elif (__name__ == "__main__"):
+            raise InputError('Error('+g_filename+'):\n'
+                             'Unrecogized command line argument \"'+argv[i]+'\"\n')
+        else:
+            i += 1
+
+
+    if __name__ == "__main__":
+
+        # Instantiate the lexer we will be using.
+        #  (The lexer's __init__() function requires an openned file.
+        #   Assuming __name__ == "__main__", then the name of that file should
+        #   be the last remaining (unprocessed) argument in the argument list.
+        #   Otherwise, then name of that file will be determined later by the
+        #   python script which imports this module, so we let them handle it.)
+
+        if len(argv) == 1:
+            raise InputError('Error('+g_filename+'):\n'
+                             '       This program requires at least one argument\n'
+                             '       the name of a file containing ttree template commands\n')
+        elif len(argv) == 2:
+            try:
+                settings.lex = TemplateLexer(open(argv[1], 'r'), argv[1]) # Parse text from file
+            except IOError: 
+                sys.stderr.write('Error('+g_filename+'):\n'
+                                 '       unable to open file\n'
+                                 '       \"'+argv[1]+'\"\n'
+                                 '       for reading.\n')
+                sys.exit(1)
+            del(argv[1:2])
+
+        else:
+            # if there are more than 2 remaining arguments,
+            problem_args = ['\"'+arg+'\"' for arg in argv[1:]]
+            raise InputError('Syntax Error ('+g_filename+'):\n'
+                             '       Problem with argument list.\n'
+                             '       The remaining arguments are:\n\n'
+                             '         '+(' '.join(problem_args))+'\n\n'
+                             '       (The actual problem may be earlier in the argument list.\n'
+                             '       If these arguments are source files, then keep in mind\n'
+                             '       that this program can not parse multiple source files.)\n'
+                             '       Check the syntax of the entire argument list.\n')
+
+
+
+
+
+
+def BasicUI(settings,
+            static_tree_root, 
+            instance_tree_root,
+            static_commands,
+            instance_commands):
+    """
+    BasicUI()
+    This function loads a ttree file and optional custom bindings for it,
+    creates a "static" tree (of defined ttree classes),
+    creates an "instance" tree (of instantiated ttree objects),
+    automatically assigns values to unbound variables,
+    substitutes them into text templates (renders the template).
+    The actual writing of the templates to a file is not handled here.
+
+    """
+
+    # Parsing, and compiling is a multi-pass process.
+
+    # Step 1: Read in the StaticObj (class) defintions, without checking
+    # whether or not the instance_children refer to valid StaticObj types.
+    sys.stderr.write('parsing the class definitions...')
+    static_tree_root.Parse(settings.lex)
+    #gc.collect()
+
+
+    #sys.stderr.write('static = ' + str(static_tree_root) + '\n')
+
+    # Step 2: Now that the static tree has been constructed, lookup 
+    #         any references to classes (StaticObjs), contained within
+    #         the instance_children or class_parents of each node in
+    #         static_tree_root.  Replace them with (pointers to)
+    #         the StaticObjs they refer to (and check validity).
+    #         (Note: Variables stored within the templates defined by write() 
+    #                and write_once() statements may also refer to StaticObjs in
+    #                the tree, but we leave these references alone.  We handle
+    #                these assignments later using "AssignVarPtrs()" below.)
+    sys.stderr.write(' done\nlooking up classes...')
+    static_tree_root.LookupStaticRefs()
+    #gc.collect()
+
+
+    # Step 3: Now scan through all the (static) variables within the templates
+    #         and replace the (static) variable references to pointers
+    #         to nodes in the StaticObj tree:
+    sys.stderr.write(' done\nlooking up @variables...')
+    # Here we assign pointers for variables in "write_once(){text}" templates:
+    AssignStaticVarPtrs(static_tree_root, search_instance_commands=False)
+    # Here we assign pointers for variables in "write(){text}" templates:
+    AssignStaticVarPtrs(static_tree_root, search_instance_commands=True)
+    sys.stderr.write(' done\nconstructing the tree of class definitions...')
+    sys.stderr.write(' done\n\nclass_def_tree = ' + str(static_tree_root) + '\n\n')
+    #gc.collect()
+
+
+    # Step 4: Construct the instance tree (the tree of instantiated
+    #         classes) from the static tree of type definitions.
+    sys.stderr.write('constructing the instance tree...\n')
+    class_parents_in_use = set([])
+    instance_tree_root.BuildInstanceTree(static_tree_root, class_parents_in_use)
+    #sys.stderr.write('done\n  garbage collection...')
+    #gc.collect()
+    sys.stderr.write(' done\n')
+    #sys.stderr.write('instance_tree = ' + str(instance_tree_root) + '\n')
+
+
+    # Step 5: The commands must be carried out in a specific order.
+    #         (for example, the "write()" and "new" commands).
+    #         Search through the tree, and append commands to a command list.
+    #         Then re-order the list in the order the commands should have
+    #         been executed in.  (We don't carry out the commands yet, 
+    #         we just store them and sort them.)
+    class_parents_in_use = set([])
+    static_tree_root.BuildCommandList(static_commands)
+    instance_tree_root.BuildCommandList(instance_commands)
+    #sys.stderr.write('static_commands = '+str(static_commands)+'\n')
+    #sys.stderr.write('instance_commands = '+str(instance_commands)+'\n')
+
+
+    # Step 6: We are about to assign numbers to the variables.
+    #         We need to decide the order in which to assign them.
+    #         By default static variables (@) are assigned in the order 
+    #         they appear in the file.
+    #         And, by default instance variables ($) 
+    #         are assigned in the order they are created during instantiation.
+    #sys.stderr.write(' done\ndetermining variable count order...')
+    AssignVarOrderByCommand(static_commands, '@')
+    #AssignVarOrderByFile(static_tree_root, search_instance_commands=False)
+    #AssignVarOrderByFile(static_tree_root, search_instance_commands=True)
+    AssignVarOrderByCommand(instance_commands, '$')
+
+
+    # Step 7: Assign the variables.
+    #         (If the user requested any customized variable bindings,
+    #          load those now.)
+    if len(settings.user_bindings_x) > 0:
+        reserved_values = CustomizeBindings(settings.user_bindings_x,
+                                            static_tree_root,
+                                            instance_tree_root)
+    else:
+        reserved_values = None
+
+    sys.stderr.write('sorting variables...\n')
+    AutoAssignVals(static_tree_root,
+                   (settings.order_method != 'by_tree'),
+                   reserved_values)
+
+    AutoAssignVals(instance_tree_root,
+                   (settings.order_method != 'by_tree'),
+                   reserved_values)
+                        
+    if len(settings.user_bindings) > 0:
+        CustomizeBindings(settings.user_bindings,
+                          static_tree_root,
+                          instance_tree_root)
+
+    sys.stderr.write(' done\n')
+
+
+
+
+
+if __name__ == "__main__":
+
+    """
+    This is is a "main module" wrapper for invoking ttree.py
+    as a stand alone program.  This program:
+
+    1)reads a ttree file, 
+    2)constructs a tree of class definitions (g_objectdefs)
+    3)constructs a tree of instantiated class objects (g_objects),
+    4)automatically assigns values to the variables,
+    5)and carries out the "write" commands to write the templates a file(s).
+
+    """
+
+    #######  Main Code Below: #######
+    g_program_name = g_filename
+    sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+' ')
+    sys.stderr.write('\n(python version '+str(sys.version)+')\n')
+
+    try:
+
+        settings = BasicUISettings()
+        BasicUIParseArgs(sys.argv, settings)
+
+
+        # Data structures to store the class definitionss and instances
+        g_objectdefs = StaticObj('', None) # The root of the static tree
+                                           # has name '' (equivalent to '/')
+        g_objects    = InstanceObj('', None) # The root of the instance tree
+                                             # has name '' (equivalent to '/')
+
+        # A list of commands to carry out
+        g_static_commands = []
+        g_instance_commands = []
+
+
+        BasicUI(settings,
+                g_objectdefs, 
+                g_objects,
+                g_static_commands,
+                g_instance_commands)
+
+        # Now write the files
+        # (Finally carry out the "write()" and "write_once()" commands.)
+
+        # Optional: Multiple commands to write to the same file can be merged to
+        #           reduce the number of times the file is openned and closed.
+        sys.stderr.write('writing templates...\n')
+        # Erase the files that will be written to:
+        EraseTemplateFiles(g_static_commands)
+        EraseTemplateFiles(g_instance_commands)
+
+        g_static_commands   = MergeWriteCommands(g_static_commands)
+        g_instance_commands = MergeWriteCommands(g_instance_commands)
+
+        # Write the files with the original variable names present
+        WriteTemplatesVarName(g_static_commands)
+        WriteTemplatesVarName(g_instance_commands)
+        # Write the files with the variable names substituted by values
+        WriteTemplatesValue(g_static_commands)
+        WriteTemplatesValue(g_instance_commands)
+    
+        sys.stderr.write(' done\n')
+
+        # Step 11: Now write the variable bindings/assignments table.
+        sys.stderr.write('writing \"ttree_assignments.txt\" file...')
+        open('ttree_assignments.txt', 'w').close() # <-- erase previous version.
+        WriteVarBindingsFile(g_objectdefs)
+        WriteVarBindingsFile(g_objects)
+
+        sys.stderr.write(' done\n')
+
+    except (ValueError, InputError) as err:
+        sys.stderr.write('\n\n'+str(err)+'\n')
+        sys.exit(-1)
+
diff --git a/tools/moltemplate/src/ttree_lex.py b/tools/moltemplate/src/ttree_lex.py
new file mode 100755
index 0000000000..1e77c074bc
--- /dev/null
+++ b/tools/moltemplate/src/ttree_lex.py
@@ -0,0 +1,2076 @@
+# -*- coding: iso-8859-1 -*-
+
+# Author: Andrew Jewett (jewett.aij at g mail)
+#         http://www.chem.ucsb.edu/~sheagroup
+# License: 3-clause BSD License  (See LICENSE.TXT)
+# Copyright (c) 2012, Regents of the University of California
+# All rights reserved.
+
+"""A lexical analyzer class for simple shell-like syntaxes.
+   This version has been modified slightly to work better with unicode.
+   It was forked from the version of shlex that ships with python 3.2.2.
+   A few minor features and functions have been added. """
+
+# Module and documentation by Eric S. Raymond, 21 Dec 1998
+# Input stacking and error message cleanup added by ESR, March 2000
+# push_source() and pop_source() made explicit by ESR, January 2001.
+# Posix compliance, split(), string arguments, and
+# iterator interface by Gustavo Niemeyer, April 2003.
+# ("wordterminators" (unicode support) hack by Andrew Jewett September 2011)
+
+import os.path
+import sys
+from collections import deque
+import re, fnmatch
+import string
+#import gc
+
+
+try:
+    from cStringIO import StringIO
+except ImportError:
+    try:
+        from StringIO import StringIO
+    except ImportError:
+        from io import StringIO
+
+__all__ = ["TtreeShlex",
+           "split",
+           "LineLex",
+           "SplitQuotedString",
+           "EscCharStrToChar",
+           "SafelyEncodeString",
+           "RemoveOuterQuotes",
+           "MaxLenStr",
+           "HasWildCard",
+           #"IsRegex",
+           "InputError",
+           "ErrorLeader",
+           "SrcLoc",
+           "OSrcLoc",
+           "TextBlock",
+           "VarRef",
+           "VarNPtr",
+           "VarBinding",
+           "SplitTemplate",
+           "SplitTemplateMulti",
+           "TableFromTemplate",
+           "ExtractCatName",
+           #"_TableFromTemplate",
+           #"_DeleteLineFromTemplate",
+           "DeleteLinesWithBadVars",
+           "TemplateLexer"]
+
+
+
+
+class TtreeShlex(object):
+    """ A lexical analyzer class for simple shell-like syntaxes. 
+    TtreeShlex is a backwards-compatible version of python's standard shlex 
+    module. It has the additional member: "self.wordterminators", which 
+    overrides the "self.wordchars" member.  This enables better handling of 
+    unicode characters by allowing a much larger variety of characters to 
+    appear in words or tokens parsed by TtreeShlex.
+
+    """
+
+    custom_path = None
+
+    def __init__(self, 
+                 instream=None, 
+                 infile=None, 
+                 custom_include_path=None,
+                 posix=False):
+        if isinstance(instream, str):
+            instream = StringIO(instream)
+        if instream is not None:
+            self.instream = instream
+            self.infile = infile
+        else:
+            self.instream = sys.stdin
+            self.infile = None
+        self.posix = posix
+        if posix:
+            self.eof = None
+        else:
+            self.eof = ''
+        self.commenters = '#'
+        self.wordchars = ('abcdfeghijklmnopqrstuvwxyz'
+                          'ABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789_')
+        if self.posix:
+            self.wordchars += ('ßàáâãäåæçèéêëìíîïðñòóôõöøùúûüýþÿ'
+                               'ÀÁÂÃÄÅÆÇÈÉÊËÌÍÎÏÐÑÒÓÔÕÖØÙÚÛÜÝÞ')
+
+        self.wordterminators = set([])  #WORDTERMINATORS
+        self.prev_space_terminator = '' #WORDTERMINATORS
+        self.whitespace = ' \t\r\f\n'
+        self.whitespace_split = False
+        self.quotes = '\'"'
+        self.escape = '\\'
+        self.escapedquotes = '"'
+        self.state = ' '
+        self.pushback = deque()
+        self.lineno = 1
+        self.debug = 0
+        self.token = ''
+        self.filestack = deque()
+        # self.source_triggers
+        # are tokens which allow the seamless insertion of other 
+        # files into the file being read.
+        self.source_triggers=set(['source'])
+        self.source_triggers_x=set([]) 
+        #Note: self.source_triggers_x
+        #      This is a subset of self.source_triggers.
+        #      In this case file inclusion is exclusive.  
+        #      In other words, if one of these tokens
+        #      is encountered, the file is only included
+        #      if it has not been included already.
+        self.source_files_restricted = set([])
+        self.include_path = []
+        if TtreeShlex.custom_path:
+            include_path_list = TtreeShlex.custom_path.split(':')
+            self.include_path += [d for d in include_path_list if len(d)>0]
+        if 'TTREE_PATH' in os.environ:
+            include_path_list = os.environ['TTREE_PATH'].split(':')
+            self.include_path += [d for d in include_path_list if len(d)>0]
+        if self.debug:
+            print('TtreeShlex: reading from %s, line %d' \
+                  % (self.instream, self.lineno))
+        self.end_encountered = False
+
+
+    @staticmethod                                            #WORDTERMINATORS
+    def _belongs_to(char, include_chars, exclude_chars):     #WORDTERMINATORS
+        if ((not exclude_chars) or (len(exclude_chars)==0)): #WORDTERMINATORS
+            return char in include_chars                     #WORDTERMINATORS
+        else:                                                #WORDTERMINATORS
+            return char not in exclude_chars                 #WORDTERMINATORS
+
+    def push_raw_text(self, text):
+        """Push a block of text onto the stack popped by the ReadLine() method. 
+        (If multiple lines are present in the text, (which is determined by
+        self.line_terminators), then the text is split into multiple lines
+        and each one of them is pushed onto this stack individually.
+        The "self.lineno" counter is also adjusted, depending on the number 
+        of newline characters in "line".
+            Do not strip off the newline, or other line terminators 
+            at the end of the text block before using push_raw_text()!
+
+        """
+        if self.debug >= 1:
+            print("TtreeShlex: pushing token " + repr(text))
+        for c in reversed(text):                 #WORDTERMINATORS
+            self.pushback.appendleft(c)          #WORDTERMINATORS
+            if c == '\n':                        #WORDTERMINATORS
+                self.lineno -= 1                 #WORDTERMINATORS
+        if len(text) > 0:                       #WORDTERMINATORS
+            self.end_encountered = False        #WORDTERMINATORS
+
+    def push_token(self, text):
+        "Push a token onto the stack popped by the get_token method"
+        self.push_raw_text(text+self.prev_space_terminator)
+
+    def push_source(self, newstream, newfile=None):
+        "Push an input source onto the lexer's input source stack."
+        if isinstance(newstream, str):
+            newstream = StringIO(newstream)
+        self.filestack.appendleft((self.infile, self.instream, self.lineno))
+        self.infile = newfile
+        self.instream = newstream
+        self.lineno = 1
+        if self.debug:
+            if newfile is not None:
+                print('TtreeShlex: pushing to file %s' % (self.infile,))
+            else:
+                print('TtreeShlex: pushing to stream %s' % (self.instream,))
+
+    def pop_source(self):
+        "Pop the input source stack."
+        self.instream.close()
+        (self.infile, self.instream, self.lineno) = self.filestack.popleft()
+        if self.debug:
+            print('TtreeShlex: popping to %s, line %d' \
+                  % (self.instream, self.lineno))
+        self.state = ' '
+
+    def get_token(self):
+        "Get a token from the input stream (or from stack if it's nonempty)"
+        #### #CHANGING: self.pushback is now a stack of characters, not tokens #WORDTERMINATORS
+        #### if self.pushback:                                                #WORDTERMINATORS
+        ####    tok = self.pushback.popleft()                                 #WORDTERMINATORS
+        ####    if self.debug >= 1:                                           #WORDTERMINATORS
+        ####        print("TtreeShlex: popping token " + repr(tok))             #WORDTERMINATORS
+        ####    return tok                                                    #WORDTERMINATORS
+        #### No pushback.  Get a token.                                       #WORDTERMINATORS
+        raw = self.read_token()
+        # Handle inclusions
+        if self.source_triggers is not None:
+            while raw in self.source_triggers:
+                fname=self.read_token()
+                spec = self.sourcehook(fname)
+                if spec:
+                    (newfile, newstream) = spec
+                    if ((raw not in self.source_triggers_x) or
+                        (newfile not in self.source_files_restricted)):
+                        self.push_source(newstream, newfile)
+                        if raw in self.source_triggers_x:
+                            self.source_files_restricted.add(newfile)
+                    else:
+                        if self.debug >= 1:
+                            sys.stderr.write('\ndebug warning: duplicate attempt to import file:\n               \"'+newfile+'\"\n')
+                raw = self.get_token()
+
+        # Maybe we got EOF instead?
+        while raw == self.eof:
+            if not self.filestack:
+                return self.eof
+            else:
+                self.pop_source()
+                raw = self.get_token()
+        # Neither inclusion nor EOF
+        if self.debug >= 1:
+            if raw != self.eof:
+                print("TtreeShlex: token=" + repr(raw))
+            else:
+                print("TtreeShlex: token=EOF")
+
+        if raw == self.eof:                #WORDTERMINATORS
+            self.end_encountered = True    #WORDTERMINATORS
+
+        return raw
+
+
+    def read_char(self):
+        if self.pushback:                      #WORDTERMINATORS
+            nextchar = self.pushback.popleft() #WORDTERMINATORS
+            assert((type(nextchar) is str) and (len(nextchar)==1)) #WORDTERMINATORS
+        else:                                  #WORDTERMINATORS
+            nextchar = self.instream.read(1)   #WORDTERMINATORS
+        return nextchar
+
+
+    def read_token(self):
+        self.prev_space_terminator = ''            #WORDTERMINATORS
+        quoted = False
+        escapedstate = ' '
+        while True:
+            #### self.pushback is now a stack of characters, not tokens  #WORDTERMINATORS
+            nextchar = self.read_char()
+            if nextchar == '\n':
+                self.lineno = self.lineno + 1
+            if self.debug >= 3:
+                print("TtreeShlex: in state", repr(self.state), \
+                      "I see character:", repr(nextchar))
+            if self.state is None:
+                self.token = ''        # past end of file
+                break
+            elif self.state == ' ':
+                if not nextchar:
+                    self.state = None  # end of file
+                    break
+                elif nextchar in self.whitespace:
+                    if self.debug >= 2:
+                        print("TtreeShlex: I see whitespace in whitespace state")
+                    if self.token or (self.posix and quoted):
+                        # Keep track of which whitespace 
+                        # character terminated the token.
+                        self.prev_space_terminator = nextchar     #WORDTERMINATORS
+                        break   # emit current token
+                    else:
+                        continue
+                elif nextchar in self.commenters:
+                    self.instream.readline()
+                    self.lineno = self.lineno + 1
+                elif self.posix and nextchar in self.escape:
+                    escapedstate = 'a'
+                    self.state = nextchar
+                elif TtreeShlex._belongs_to(nextchar,             #WORDTERMINATORS
+                                            self.wordchars,       #WORDTERMINATORS
+                                            self.wordterminators):#WORDTERMINATORS
+                    self.token = nextchar
+                    self.state = 'a'
+                elif nextchar in self.quotes:
+                    if not self.posix:
+                        self.token = nextchar
+                    self.state = nextchar
+                elif self.whitespace_split:
+                    self.token = nextchar
+                    self.state = 'a'
+                else:
+                    self.token = nextchar
+                    if self.token or (self.posix and quoted):
+                        break   # emit current token
+                    else:
+                        continue
+            elif self.state in self.quotes:
+                quoted = True
+                if not nextchar:      # end of file
+                    if self.debug >= 2:
+                        print("TtreeShlex: I see EOF in quotes state")
+                    # XXX what error should be raised here?
+                    raise ValueError("Error at or before "+self.error_leader()+"\n"
+                                     "      No closing quotation.")
+                if nextchar == self.state:
+                    if not self.posix:
+                        self.token = self.token + nextchar
+                        self.state = ' '
+                        break
+                    else:
+                        self.state = 'a'
+                elif self.posix and nextchar in self.escape and \
+                     self.state in self.escapedquotes:
+                    escapedstate = self.state
+                    self.state = nextchar
+                else:
+                    self.token = self.token + nextchar
+            elif self.state in self.escape:
+                if not nextchar:      # end of file
+                    if self.debug >= 2:
+                        print("TtreeShlex: I see EOF in escape state")
+                    # XXX what error should be raised here?
+                    raise ValueError("No escaped character")
+                # In posix shells, only the quote itself or the escape
+                # character may be escaped within quotes.
+                if escapedstate in self.quotes and \
+                   nextchar != self.state and nextchar != escapedstate:
+                    self.token = self.token + self.state
+                self.token = self.token + nextchar
+                self.state = escapedstate
+            elif self.state == 'a':
+                if not nextchar:
+                    self.state = None   # end of file
+                    break
+                elif nextchar in self.whitespace:
+                    if self.debug >= 2:
+                        print("TtreeShlex: I see whitespace in word state")
+                    self.state = ' '
+                    if self.token or (self.posix and quoted):
+                        # Keep track of which whitespace 
+                        # character terminated the token.
+                        self.prev_space_terminator = nextchar     #WORDTERMINATORS
+                        break   # emit current token
+                    else:
+                        continue
+                elif nextchar in self.commenters:
+                    comment_contents = self.instream.readline()
+                    self.lineno = self.lineno + 1
+                    if self.posix:
+                        self.state = ' '
+                        if self.token or (self.posix and quoted):
+                            # Keep track of which character(s) terminated
+                            # the token (including whitespace and comments).
+                            self.prev_space_terminator = nextchar + comment_contents    #WORDTERMINATORS
+                            break   # emit current token
+                        else:
+                            continue
+                elif self.posix and nextchar in self.quotes:
+                    self.state = nextchar
+                elif self.posix and nextchar in self.escape:
+                    escapedstate = 'a'
+                    self.state = nextchar
+                elif (TtreeShlex._belongs_to(nextchar,          #WORDTERMINATORS
+                                             self.wordchars,    #WORDTERMINATORS
+                                             self.wordterminators)#WORDTERMINATORS
+                      or (nextchar in self.quotes)              #WORDTERMINATORS
+                      or (self.whitespace_split)):              #WORDTERMINATORS
+                    self.token = self.token + nextchar
+                else:
+                    self.pushback.appendleft(nextchar)
+                    if self.debug >= 2:
+                        print("TtreeShlex: I see punctuation in word state")
+                    self.state = ' '
+                    if self.token:
+                        break   # emit current token
+                    else:
+                        continue
+        result = self.token
+        self.token = ''
+        if self.posix and not quoted and result == '':
+            result = None
+        if self.debug > 1:
+            if result:
+                print("TtreeShlex: raw token=" + repr(result))
+            else:
+                print("TtreeShlex: raw token=EOF")
+        return result
+
+    def sourcehook(self, newfile):
+        "Hook called on a filename to be sourced."
+        newfile = RemoveOuterQuotes(newfile)
+        # This implements cpp-like semantics for relative-path inclusion.
+        if isinstance(self.infile, str) and not os.path.isabs(newfile):
+            newfile_full = os.path.join(os.path.dirname(self.infile), newfile)
+        try:
+            f = open(newfile_full, "r")
+        except IOError: 
+            # If not found, 
+            err = True
+            # ...then check to see if the file is in one of the
+            # directories in the self.include_path list.
+            for d in self.include_path:
+                newfile_full = os.path.join(d, newfile)
+                try:
+                    f = open(newfile_full, "r")
+                    err = False
+                    break
+                except IOError:
+                    err=True
+            if err:
+                raise InputError('Error at '+self.error_leader()+'\n'
+                                 '       unable to open file \"'+newfile+'\"\n'
+                                 '       for reading.\n')
+        return (newfile, f)
+
+    def error_leader(self, infile=None, lineno=None):
+        "Emit a C-compiler-like, Emacs-friendly error-message leader."
+        if infile is None:
+            infile = self.infile
+        if lineno is None:
+            lineno = self.lineno
+        return "\"%s\", line %d: " % (infile, lineno)
+
+    def __iter__(self):
+        return self
+
+    def __next__(self):
+        token = self.get_token()
+        if token == self.eof:
+            raise StopIteration
+        return token
+
+    def __bool__(self):
+        return not self.end_encountered
+
+    # For compatibility with python 2.x, I must also define:
+    def __nonzero__(self):
+        return self.__bool__()
+
+
+# The split() function was originally from shlex
+# It is included for backwards compatibility.
+def split(s, comments=False, posix=True):
+    lex = TtreeShlex(s, posix=posix)
+    lex.whitespace_split = True
+    if not comments:
+        lex.commenters = ''
+    return list(lex)
+
+
+
+##################### NEW ADDITIONS (may be removed later) #################
+
+#"""
+#  -- linelex.py --
+#linelex.py defines the LineLex class, which inherits from, and further 
+#augments the capabilities of TtreeShlex by making it easier to parse 
+#individual lines one at a time.  (The original shlex's "source" inclusion
+#ability still works when reading entire lines, and lines are still counted.)
+#
+#"""
+
+#import sys
+
+
+class InputError(Exception):
+    """ A generic exception object containing a string for error reporting.
+        (Raising this exception implies that the caller has provided
+         a faulty input file or argument.)
+
+    """
+
+    def __init__(self, err_msg):
+        self.err_msg = err_msg
+    def __str__(self):
+        return self.err_msg
+    def __repr__(self):
+        return str(self)
+
+
+def ErrorLeader(infile, lineno):
+    return '\"'+infile+'\", line '+str(lineno)
+
+
+class SrcLoc(object):
+    """ SrcLoc is essentially nothing more than a 2-tuple containing the name
+    of a file (str) and a particular line number inside that file (an integer).
+
+    """
+    __slots__=["infile","lineno"]
+    def __init__(self, infile='', lineno=-1):
+        self.infile = infile
+        self.lineno = lineno
+
+
+
+
+def SplitQuotedString(string, 
+                      quotes='\'\"',
+                      delimiters=' \t\r\f\n', 
+                      escape='\\', 
+                      comment_char='#'):
+    tokens = []
+    token = ''
+    reading_token = True
+    escaped_state = False
+    quote_state  = None
+    for c in string:
+
+        if (c in comment_char) and (not escaped_state) and (quote_state==None):
+            tokens.append(token)
+            return tokens
+
+        elif (c in delimiters) and (not escaped_state) and (quote_state==None):
+            if reading_token:
+                tokens.append(token)
+                token = ''
+                reading_token = False
+
+        elif c in escape:
+            if escaped_state:
+                token += c
+                reading_token = True
+                escaped_state = False
+            else:
+                escaped_state = True
+                # and leave c (the '\' character) out of token
+        elif (c in quotes) and (not escaped_state):
+            if (quote_state != None):
+                if (c == quote_state):
+                    quote_state = None
+            else:
+                quote_state = c
+            token += c
+            reading_token = True
+        else:
+            if (c == 'n') and (escaped_state == True):
+                c = '\n'
+            elif (c == 't') and (escaped_state == True):
+                c = '\t'
+            elif (c == 'r') and (escaped_state == True):
+                c = '\r'
+            elif (c == 'f') and (escaped_state == True):
+                c = '\f'
+            token += c
+            reading_token = True
+            escaped_state = False
+
+    if len(string) > 0:
+        tokens.append(token)
+    return tokens
+
+
+def EscCharStrToChar(s_in, escape='\\'):
+    """ 
+    EscCharStrToChar() replaces any escape sequences 
+    in a string with their 1-character equivalents.
+
+    """
+    assert(len(escape) > 0)
+    out_lstr = []
+    escaped_state = False
+    for c in s_in:
+        if escaped_state:
+            if (c == 'n'):
+                out_lstr.append('\n')
+            elif (c == 't'):
+                out_lstr.append('\t')
+            elif (c == 'r'):
+                out_lstr.append('\r')
+            elif (c == 'f'):
+                out_lstr.append('\f')
+            elif (c == '\''):
+                out_lstr.append('\'')
+            elif (c == '\"'):
+                out_lstr.append('\"')
+            elif c in escape:
+                out_lstr.append(c)
+            else:
+                out_lstr.append(escape+c) # <- keep both characters
+            escaped_state = False
+        else:
+            if c in escape:
+                escaped_state = True
+            else:
+                out_lstr.append(c)
+
+    return ''.join(out_lstr)
+
+
+
+def SafelyEncodeString(in_str, 
+                       quotes='\'\"',
+                       delimiters=' \t\r\f\n', 
+                       escape='\\', 
+                       comment_char='#'):
+    """
+    SafelyEncodeString(in_str) scans through the input string (in_str),
+    and returns a new string in which probletic characters 
+    (like newlines, tabs, quotes, etc), are replaced by their two-character
+    backslashed equivalents (like '\n', '\t', '\'', '\"', etc).  
+    The escape character is the backslash by default, but it too can be
+    overridden to create custom escape sequences 
+    (but this does not effect the encoding for characters like '\n', '\t').
+
+    """
+    assert(len(escape) > 0)
+    out_lstr = []
+    use_outer_quotes = False
+    for c in in_str:
+        if (c == '\n'):
+            c = '\\n'
+        elif (c == '\t'):
+            c = '\\t'
+        elif (c == '\r'):
+            c = '\\r'
+        elif (c == '\f'):
+            c = '\\f'
+        elif c in quotes:
+            c = escape[0]+c
+        elif c in escape:
+            c = c+c
+        elif c in delimiters:
+            use_outer_quotes = True
+        # hmm... that's all that comes to mind.  Did I leave anything out?
+        out_lstr.append(c)
+
+    if use_outer_quotes:
+        out_lstr = ['\"'] + out_lstr + ['\"']
+
+    return ''.join(out_lstr)
+
+
+def RemoveOuterQuotes(text, quotes='\"\''):
+    if ((len(text)>=2) and (text[0] in quotes) and (text[-1]==text[0])):
+        return text[1:-1]
+    else:
+        return text
+
+
+
+def MaxLenStr(s1, s2):
+    if len(s2) > len(s1):
+        return s2
+    else:
+        return s1
+
+
+#def IsRegex(pat):
+#    """
+#    Check to see if string (pat) is bracketed by slashes.
+#
+#    """
+#    return (len(pat)>=2) and (pat[0]=='/') and (pat[-1] == '/')
+
+def HasWildCard(pat):
+    """
+    Returns true if a string (pat) contains a '*' or '?' character.
+
+    """
+    return (pat.find('*') != -1) or (pat.find('?') != -1)
+
+
+#def HasWildCard(pat):
+#    """
+#    Returns true if a string (pat) contains a non-backslash-protected
+#    * or ? character.
+#
+#    """
+#    N=len(pat)
+#    i=0
+#    while i < N:
+#        i = pat.find('*', i, N)
+#        if i == -1:
+#            break
+#        elif (i==0) or (pat[i-1] != '\\'):
+#            return True
+#        i += 1
+#    i=0
+#    while i < N:
+#        i = pat.find('?', i, N)
+#        if i == -1:
+#            break
+#        elif (i==0) or (pat[i-1] != '\\'):
+#            return True
+#        i += 1
+#    return False
+
+
+def MatchesPattern(s, pattern):
+    if type(pattern) is str:
+        #old code:
+        #if ((len(s) > 1) and (s[0] == '/') and (s[-1] == '/'):
+        #    re_string = p[1:-1]  # strip off the slashes '/' and '/'
+        #    if not re.search(re_string, s):
+        #        return False
+        #new code:
+        #    uses precompiled regular expressions (See "pattern.search" below)
+        if HasWildCard(pattern):
+            if not fnmatch.fnmatchcase(s, pattern):
+                return False
+        elif s != pattern:
+            return False
+    else:
+        #assert(type(p) is _sre.SRE_Match)
+        # I assume pattern = re.compile(some_reg_expr)
+        if not pattern.search(s):
+            return False
+    return True
+
+
+
+def MatchesAll(multi_string, pattern):
+    assert(len(multi_string) == len(pattern))
+    for i in range(0, len(pattern)):
+        if not MatchesPattern(multi_string[i], pattern[i]):
+            return False
+    return True
+
+
+
+class LineLex(TtreeShlex):
+    """ This class extends the TtreeShlex module (a slightly modified 
+    version of the python 3.2.2 version of shlex).  LineLex has the 
+    ability to read one line at a time (in addition to one token at a time). 
+    (Many files and scripts must be parsed one line at a time instead of one 
+     token at a time.  In these cases, the whitespace position also matters.) 
+
+    Arguably, this class might not be necessary.
+    I could get rid of this class completely.  That would be nice.  To do that
+    we would need to augment and generalize shlex's get_token() member function
+    to make it read lines, not just tokens.  Of course, you can always
+    change the wordchars (or wordterminators).  Even so, there are two other
+    difficulties using the current version of shlex.get_token() to read lines:
+    1) File inclusion happen whenever the beginning of a line/token matches one
+       of the "source_triggers" (not the whole line as required by get_token()).
+    2) Lines ending in a special character (by default the backslash character)
+       continue on to the next line. 
+    This code seems to work on our test files, but I'm sure there are bugs.
+    Andrew 2012-3-25
+
+    """
+    def __init__(self,
+                 instream=None,
+                 infile=None,
+                 posix=False):
+        TtreeShlex.__init__(self, instream, infile, posix)
+        self.line_terminators = '\n'
+        self.line_extend_chars = '\\'
+        self.skip_comments_during_readline = True
+
+
+    def _StripComments(self, line):
+        if self.skip_comments_during_readline:
+            for i in range(0, len(line)):
+                if ((line[i] in self.commenters) and
+                    ((i==0) or (line[i-1] not in self.escape))):
+                    return line[:i]
+        return line
+
+
+
+    def _ReadLine(self,
+                  recur_level=0):
+        """
+        This function retrieves a block of text, halting at a 
+        terminal character.  Escape sequences are respected.  
+        The self.lineno (newline counter) is also maintained.
+
+        The main difference between Readline and get_token()
+        is the way they handle the "self.source_triggers" member.
+        Both Readline() and get_token() insert text from other files when they
+        encounter a string in "self.source_triggers" in the text they read.
+        However ReadLine() ONLY inserts text from other files if the token which
+        matches with self.source_triggers appears at the beginning of the line.
+        get_token() inserts text only if lex.source matches the entire token.
+
+        comment-to-self:
+         At some point, once I'm sure this code is working, I should replace
+         shlex.get_token() with the code from ReadLine() which is more general.
+         It would be nice to get rid of "class LineLex" entirely.  ReadLine()
+         is the only new feature that LineLex which was lacking in shlex.
+
+         To do this I would need to add a couple optional arguments to
+         "get_token()", allowing it to mimic ReadLine(), such as:
+           "override_wordterms" argument (which we can pass a '\n'), and
+           "token_extender" argument (like '\' for extending lines)
+
+        """
+        first_token=''
+        line = ''
+        escaped_state = False
+        found_space = False
+        while True:
+            nextchar = self.read_char()
+            #sys.stderr.write('nextchar=\"'+nextchar+'\"\n')
+            while nextchar == '':
+                if not self.filestack:
+                    return self._StripComments(line), '', first_token, found_space
+                else:
+                    self.pop_source()
+                    nextchar = self.read_char()
+            if nextchar == '\n':
+                self.lineno += 1
+
+            if escaped_state:
+                escaped_state = False
+            else:
+                if nextchar in self.escape:
+                    line += nextchar
+                    escaped_state = True
+                else:
+                    escaped_state = False
+
+            if not escaped_state:
+                if (nextchar in self.whitespace):
+                    found_space = True
+                    while first_token in self.source_triggers:
+                        fname = RemoveOuterQuotes(self.get_token())
+                        if (fname == '') or (fname in self.source_triggers):
+                            raise InputError('Error: near '+self.error_leader()+'\n'
+                                             '       Nonsensical file inclusion request.\n')
+                        if self.debug >= 0:
+                            sys.stderr.write( ('  ' * recur_level) +
+                                             'reading file \"'+fname+'\"\n')
+                        spec = self.sourcehook(fname)
+                        if spec:
+                            (fname, subfile) = spec
+                            if ((first_token not in self.source_triggers_x) or
+                                (fname not in self.source_files_restricted)):
+                                self.push_source(subfile, fname)
+                            if first_token in self.source_triggers_x:
+                                self.source_files_restricted.add(fname)
+                            else:
+                                if self.debug >= 0:
+                                    sys.stderr.write('\nWarning at '+self.error_leader()+':\n'
+                                                     '          duplicate attempt to import file:\n         \"'+fname+'\"\n')
+
+                        line, nextchar, first_token, found_space = \
+                            self._ReadLine(recur_level+1)
+
+
+                if nextchar in self.line_terminators:
+                    line_nrw = line.rstrip(self.whitespace)
+                    #sys.stderr.write('line_nrw=\"'+line_nrw+'\"\n')
+                    if ((len(line_nrw) > 0) and 
+                        (line_nrw[-1] in self.line_extend_chars) and
+                        ((len(line_nrw) < 2) or (line_nrw[-2] not in self.escape))):
+                        line = line_nrw[:-1] #delete the line_extend character
+                                # from the end of that line and keep reading...
+                    else:
+                        return self._StripComments(line), nextchar, first_token, found_space
+                else:
+                    line += nextchar
+                    if not found_space:
+                        first_token += nextchar
+
+
+
+    def ReadLine(self, recur_level=0):
+        line, nextchar, first_token, found_space = \
+            self._ReadLine(recur_level)
+        if nextchar == self.eof:
+            self.end_encountered = True
+        return line + nextchar
+
+
+    @staticmethod
+    def TextBlock2Lines(text, delimiters, keep_delim=True):
+        """ This splits a string into a list of sub-strings split by delimiter
+        characters.  This function is different from the standard str.split()
+        function: The string is split at every character which belongs to the
+        "delimiters" argument (which can be a string or some other container).
+        This character is included at the end of every substring.  Example:
+        TextBlock2Lines('\nabc\nde^fg\nhi j\n', '^\n')
+        returns:
+        ['\n', 'abc\n', 'de^', 'fg\n', 'hi j\n']
+        
+        """
+        ls = []
+        i = 0
+        i_prev = 0
+        while i < len(text):
+            if text[i] in delimiters:
+                if keep_delim:
+                    ls.append(text[i_prev:i+1])
+                else:
+                    ls.append(text[i_prev:i])
+                i_prev = i+1
+            i += 1
+        if (i_prev < len(text)):
+            ls.append(text[i_prev:i+1])
+        return ls
+
+    def __iter__(self):
+        return self
+
+    def __next__(self):
+        line = self.ReadLine()
+        if line == self.eof:
+            raise StopIteration
+        return line
+
+
+class OSrcLoc(object):
+    """ OSrcLoc is barely more than a 2-tuple containing the name of a file
+        (a string) and a particular line number inside that file (an integer).
+        These objects are passed around and stored in the nodes of
+        every tree, so that if a syntax error or broken link in that node
+        is discovered, an error message can be provided to the user.
+
+    """
+
+    __slots__ = ["infile","lineno","order"]
+    count = 0
+
+    def __init__(self, infile='', lineno=-1):
+        self.infile = infile
+        self.lineno = lineno
+        OSrcLoc.count += 1
+        self.order = OSrcLoc.count
+
+    def __lt__(self, x):
+        return self.order < x.order
+
+    #def __repr__(self):
+    #    return repr((self.infile, self.lineno, self.order))
+
+
+
+class TextBlock(object):
+    """TextBlock is just a 3-tuple consisting of a string, and an OSrcLoc
+       to help locate it in the original file from which it was read."""
+
+    __slots__=["text","srcloc"]
+
+    def __init__(self, text, srcloc): #srcloc_end):
+        self.text = text
+        if srcloc == None:
+            self.srcloc = OSrcLoc()
+        else:
+            self.srcloc = srcloc
+        #if srcloc_end == None:
+        #    self.srcloc_end = OSrcLoc()
+        #else:
+        #    self.srcloc_end = srcloc_end
+
+    def __repr__(self):
+        return '\"'+self.text+'\"'
+
+
+
+class VarRef(object):
+    """VarRef stores variable names, and paths, and other attribute information,
+    as well as a "OSrcLoc" to keep track of the file it was defined in."""
+
+    __slots__=["prefix","descr_str","suffix","srcloc","binding","nptr"]
+
+    def __init__(self, 
+                 prefix    = '',  # '$' or '${'
+                 descr_str = '',  # <- descriptor string: "cpath/category:lpath"
+                 suffix    = '',  # '}'
+                 srcloc    = None,# location in file where defined
+                 binding   = None,# a pointer to a tuple storing the value
+                 nptr      = None):# <- see class VarNPtr
+
+        self.prefix    = prefix #Any text before the descriptor string goes here
+        self.suffix    = suffix #Any text after the descriptor string goes here
+        self.descr_str = descr_str
+        if srcloc == None: # <- Location in text file where variable appears
+            self.srcloc = OSrcLoc()
+        else:
+            self.srcloc = srcloc
+
+        self.binding = binding
+
+        if nptr == None:
+            self.nptr = VarNPtr()
+        else:
+            self.nptr = nptr
+
+    def __lt__(self, x):
+        return self.order < x.order
+
+    #def __repr__(self):
+    #    return repr((self.prefix + self.descr_str + self.suffix, srcloc))
+
+
+class VarNPtr(object):
+    """
+    Every time a variable appears in a template, it has has a "descritpor".
+    For example, consider the variable 
+       "$atom:CA"
+    This is a string which encodes 3 pieces of information.
+    1) the category name:  This is essentialy indicates the variable's type.
+                           (ie "atom", in the example above)
+    2) the category node:  Some TYPES have limited scope. Users can
+                           specify the root node of the portion of the tree
+                           in which this variable's type makes sense.
+                           If this node is the root node, then that category
+                           is relevant everywhere, and is not molecule or class
+                           specific.  All variables have a category node, which
+                           is often not explicitly defined to by the user.
+                           It must be inferred/determined.)
+                           (Category node = the root "/", in the example above.)
+    3) the leaf node:      This is a node whose ".name" member matches the name 
+                           of a variable.  This node is created for this purpose
+                           and it's position in the tree is a reflection of
+                           that variable's intended scope.
+                              In a molecule this "name" might be the name 
+                           of a type of atom, or an atom ID, or a bond type, 
+                           which is found in a particular molecule.
+                           (Leaf node would be named "CA" in the example above.)
+
+    The VarNPtr class is simply a 3-tuple which 
+    keeps these 3 pieces of data together.
+
+    """
+
+    __slots__=["cat_name","cat_node","leaf_node"]
+
+    def __init__(self, cat_name='', cat_node=None, leaf_node=None):
+        self.cat_name  = cat_name
+        self.cat_node  = cat_node
+        self.leaf_node = leaf_node
+
+    #def __repr__(self):
+    #    return repr((self.cat_name, self.cat_node.name, self.leaf_node.name))
+
+
+class VarBinding(object):
+    """ VarBinding is essentially a tuple consistng of (full_name, binding, refs):
+
+    "self.full_name" is canonical name for this variable.  This is a string
+    which specifies full path leading to the category node (beginning with '/'),
+    the category name (followed by a ':'),
+    as well as the leaf node (including the path leading up to it from cat_node)
+    This triplet identifies the variable uniquely.
+
+    "self.value" is the data that the variable refers to (usually a string).
+
+    "self.refs" stores a list of VarRefs which mention the same variable 
+    from the various places inside various templates in the tree.
+
+    """
+
+    __slots__=["full_name","nptr","value","refs","order","category"]
+
+    def __init__(self,
+                 full_name = '',
+                 nptr      = None,
+                 value     = None,
+                 refs      = None,
+                 order     = -1,
+                 category  = None):
+        self.full_name = full_name
+        self.nptr      = nptr
+        self.value     = value
+        self.refs      = refs
+        self.order     = order
+        self.category  = category
+
+    def __lt__(self, x):
+        return self.order < x.order
+
+    def __repr__(self):
+        return repr((self.full_name, self.value, self.order))
+
+
+def ExtractCatName(descr_str):
+    """ When applied to a VarRef's "descr_str" member,
+    this function will extract the "catname" of it's corresponding 
+    "nptr" member.  This can be useful for error reporting.
+    (I use it to insure that the user is using the correct counter
+     variable types at various locations in their input files.)
+
+    """
+
+    ib = descr_str.find(':')
+    if ib == -1:
+        ib = len(descr_str)
+        ia = descr_str.rfind('/')
+        if ia == -1:
+            ia = 0
+        return descr_str[ia:ib]
+    else:
+        str_before_colon = descr_str[0:ib]
+        ia = str_before_colon.rfind('/')
+        if ia == -1:
+            return str_before_colon
+        else:
+            return str_before_colon[ia+1:]
+    
+
+
+def _DeleteLineFromTemplate(tmpl_list, 
+                            i_entry, # index into tmpl_list
+                            newline_delimiter='\n'):
+    """ Delete a single line from tmpl_list.
+    tmpl_list is an alternating list of VarRefs and TextBlocks.
+    To identify the line, the index corresponding to one of the
+    entries in the tmpl_list is used. (Usually it is a VarRef)
+    The text after the preceeding newline, and the text up to the next newline 
+       (starting from the beginning of the current entry, if a TextBlock)
+    is deleted, including any VarRef (variables) located in between.
+
+    It returns the index corresponding to the next 
+    entry in the list (after deletion).
+
+    """
+
+    i_prev_newline = i_entry
+    while i_prev_newline >= 0:
+        entry = tmpl_list[i_prev_newline]
+        if isinstance(entry, TextBlock):
+            i_char_newline = entry.text.rfind(newline_delimiter)
+            if i_char_newline != -1: # then newline found
+                # Delete the text after this newline
+                entry.text = entry.text[:i_char_newline+1]
+                break
+        i_prev_newline -= 1
+
+    first_var = True
+    #i_next_newline = i_entry
+    i_next_newline = i_prev_newline+1
+    while i_next_newline < len(tmpl_list):
+        entry = tmpl_list[i_next_newline]
+        if isinstance(entry, TextBlock):
+            i_char_newline = entry.text.find(newline_delimiter)
+            if i_char_newline != -1: # then newline found
+                # Delete the text before this newline (including the newline)
+                entry.text = entry.text[i_char_newline+1:]
+                break
+        # Invoke DeleteSelf() on the first variables on this line.  This will
+        # insure that it is deleted from the ttree_assignments.txt file.
+        elif isinstance(entry, VarRef):
+            if first_var:
+                entry.nptr.leaf_node.DeleteSelf()
+            first_var = False
+        i_next_newline += 1
+
+    del tmpl_list[i_prev_newline + 1 : i_next_newline]
+    return i_prev_newline + 1
+
+
+
+def DeleteLinesWithBadVars(tmpl_list, 
+                           delete_entire_template = False,
+                           newline_delimiter = '\n'):
+    """ 
+    Loop through the entries in a template, 
+    an alternating list of TextBlocks and VarRefs (tmpl_list).
+    If a VarRef points to a leaf_node which no longer exists
+    (ie. no longer in the corresponding category's .bindings list).
+    Then delete the line it came from from the template (tmpl_list).
+
+    """
+
+    out_str_list = []
+    i = 0
+    while i < len(tmpl_list):
+        entry = tmpl_list[i]
+        if isinstance(entry, VarRef):
+            var_ref = entry
+            var_bindings = var_ref.nptr.cat_node.categories[var_ref.nptr.cat_name].bindings
+            #if var_ref.nptr.leaf_node not in var_bindings:
+            if var_ref.nptr.leaf_node.IsDeleted():
+                if delete_entire_template:
+                    del tmpl_list[:]
+                    return 0
+                else:
+                    i = _DeleteLineFromTemplate(tmpl_list,
+                                                i, 
+                                                newline_delimiter)
+            else:
+                i += 1
+        else:
+            i += 1
+
+
+
+
+
+
+
+def SplitTemplate(ltmpl, delim, delete_blanks = False):
+    """
+    Split a template "ltmpl" into a list of "tokens" (sub-templates)
+    using a single delimiter string "delim".
+
+    INPUT arguments:
+    "ltmpl" should be an list of TextBlocks and VarRefs.
+    "delim" should be a simple string (type str)
+    "delete_blanks" should be a boolean True/False value.
+                    When true, successive occurrences of the delimiter
+                    should not create blank entries in the output list.
+
+    OUTPUT:
+    A list of tokens.
+    Each "token" is either a TextBlock, a VarRef, 
+    or a (flat, 1-dimensional) list containing more than one of these objects.
+    The number of "tokens" returned equals the number of times the delimiter
+    is encountered in any of the TextBlocks in the "ltmpl" argument, plus one.
+    (... Unless "delete_blanks" is set to True.
+     Again, in that case, empty entries in this list are deleted.)
+
+    """
+    assert(type(delim) is str)
+    if not hasattr(ltmpl, '__len__'):
+        ltmpl = [ltmpl]
+
+    tokens_lltmpl = []
+    token_ltmpl = []
+    i = 0
+    while i < len(ltmpl):
+        entry = ltmpl[i]
+        if isinstance(entry, TextBlock):
+        #if hasattr(entry, 'text'):  
+            prev_src_loc = entry.srcloc
+
+            tokens_str = entry.text.split(delim)
+
+            lineno = entry.srcloc.lineno
+
+            j = 0
+            while j < len(tokens_str):
+                token_str = tokens_str[j]
+
+                delim_found = False
+                if (j < len(tokens_str)-1):
+                    delim_found = True
+
+                if token_str == '':
+                    if delete_blanks:
+                        if delim == '\n':
+                            lineno += 1
+                        if len(token_ltmpl) > 0:
+                            if len(token_ltmpl) == 1:
+                                tokens_lltmpl.append(token_ltmpl[0])
+                            else:
+                                tokens_lltmpl.append(token_ltmpl)
+                        del token_ltmpl
+                        token_ltmpl = []
+                        j += 1
+                        continue
+                
+                new_src_loc = OSrcLoc(prev_src_loc.infile, lineno)
+                new_src_loc.order = prev_src_loc.order
+
+                for c in token_str:
+                    # Reminder to self:  c != delim  (so c!='\n' if delim='\n')
+                    # (We keep track of '\n' characters in delimiters above.)
+                    if c == '\n':
+                        lineno +=1
+                    
+                new_src_loc.lineno = lineno
+
+                text_block = TextBlock(token_str, 
+                                       new_src_loc)
+
+                prev_src_loc = new_src_loc
+
+                if len(token_ltmpl) == 0:
+                    if delim_found:
+                        tokens_lltmpl.append(text_block)
+                        del token_ltmpl
+                        token_ltmpl = []
+                    else:
+                        token_ltmpl.append(text_block)
+                else:
+                    if delim_found:
+                        if len(token_str) > 0:
+                            token_ltmpl.append(text_block)
+                            tokens_lltmpl.append(token_ltmpl)
+                            del token_ltmpl
+                            token_ltmpl = []
+                        else:
+                            assert(not delete_blanks)
+                            if (isinstance(token_ltmpl[-1], VarRef)
+                                and
+                                ((j>0)
+                                 or
+                                 ((j == len(tokens_str)-1) and
+                                  (i == len(ltmpl)-1))
+                                )):
+                                # In that case, this empty token_str corresponds
+                                # to a delimiter which was located immediately
+                                # after the variable name, 
+                                # AND
+                                #   -there is more text to follow, 
+                                #   OR
+                                #   -we are at the end of the template.
+                                token_ltmpl.append(text_block)
+                            if len(token_ltmpl) == 1:
+                                tokens_lltmpl.append(token_ltmpl[0])
+                            else:
+                                tokens_lltmpl.append(token_ltmpl)
+                            del token_ltmpl
+                            token_ltmpl = []
+                    else:
+                        token_ltmpl.append(text_block)
+
+                if (delim_found and (delim == '\n')):
+                    lineno += 1
+
+                j += 1
+
+        elif isinstance(entry, VarRef):
+        #elif hasattr(entry, 'descr_str'):
+            lineno = entry.srcloc.lineno
+            if ((len(token_ltmpl) == 1) and 
+                isinstance(token_ltmpl[0], TextBlock) and
+                (len(token_ltmpl[0].text) == 0)):
+                # special case: if the previous entry was "", then it means
+                # the delimeter appeared at the end of the previous text block
+                # leading up to this variable.  It separates the variable from
+                # the previous text block.  It is not a text block of length 0.
+                token_ltmpl[0] = entry
+            else:
+                token_ltmpl.append(entry)
+        elif entry == None:
+            token_ltmpl.append(entry)
+        else:
+            assert(False)
+
+        i += 1
+
+    # Append left over remains of the last token
+    if len(token_ltmpl) == 1:
+        tokens_lltmpl.append(token_ltmpl[0])
+    elif len(token_ltmpl) > 1:
+        tokens_lltmpl.append(token_ltmpl)
+    del token_ltmpl
+
+    return tokens_lltmpl
+
+
+
+
+
+
+def SplitTemplateMulti(ltmpl, delims, delete_blanks=False):
+    """
+    Split a template "ltmpl" into a list of templates using a 
+    single one or more delimiter strings "delim_list".
+    If multiple delimiter strings are provided, splitting 
+    begins using the first delimiter string in the list.
+    Then each token in the resulting list of templates 
+    is split using the next delimiter string
+    and so on until we run out of delimiter strings.
+
+    "ltmpl" should be an list of TextBlocks and VarRefs.
+    "delims" should be a simple string (type str) or a list of strings
+    "delete_blanks" is either True or False
+                    If True, then any blank entries in the resulting list of 
+                    tokens (sub-templates) will be deleted.
+
+    """
+
+    if hasattr(delims, '__len__'): # then it hopefully is a list of strings
+        delim_list = delims
+    else:
+        delim_list = [delims]     # then it hopefully is a string
+
+    tokens = [ltmpl]
+    for delim in delim_list:
+        assert(type(delim) is str)
+        tokens_il = []
+        for t in tokens:
+            sub_tokens = SplitTemplate(t, delim, delete_blanks)
+            for st in sub_tokens:
+                if hasattr(st, '__len__'):
+                    if (len(st) > 0) or (not delete_blanks):
+                        tokens_il.append(st)
+                else:
+                    tokens_il.append(st)
+        tokens = tokens_il
+        del tokens_il
+
+    return tokens
+
+
+
+def _TableFromTemplate(d, ltmpl, delimiters, delete_blanks):
+    """
+    See the docstring for the TableFromTemplate() function for an explanation.
+    (This _TableFromTemplate() and SplitTemplate() are the workhorse functions
+     for TableFromTemplate().)
+
+    """
+
+    output = SplitTemplateMulti(ltmpl, delimiters[d], delete_blanks[d])
+
+    if d > 0:
+        i = 0 
+        while i < len(output):
+            output[i] = _TableFromTemplate(d-1,
+                                           output[i],
+                                           delimiters,
+                                           delete_blanks)
+            # Delete empty LISTS?
+            if (delete_blanks[d] and 
+                hasattr(output[i], '__len__') and 
+                (len(output[i]) == 0)):
+                del output[i]
+            else:
+                i += 1
+                
+    return output
+
+
+def TableFromTemplate(ltmpl, delimiters, delete_blanks=True):
+    """
+    This function can be used to split a template
+    (a list containing TextBlocks and VarRefs) into a table
+    into a multidimensional table, with an arbitrary number of dimensions.
+
+    Arguments:
+
+    ltmpl
+
+    An alternating list of TextBlocks and VarRefs containing
+    the contents of this text template.
+
+    delimiters
+    
+    The user must supply a list or tuple of delimiters: one delimiter for
+    each dimension in the table, with low-priority delimiters
+    (such as spaces ' ') appearing first, and higher-priority delimiters
+    (sich as newlines '\n') appearing later on in the list.
+    This function will divide the entire "ltmpl" into an n-dimensional
+    table.  Initially the text is split into a list of text using the 
+    highest-priority delimiter.  Then each entry in the resulting list is 
+    split into another list according to the next highest-priority delimiter.
+    This continues until all of the delimiters are used up and an
+    n-dimensional list-of-lists is remaining.
+
+    delete_blanks
+    
+    The optional "delete_blanks" argument can be used to indicate whether
+    or not to delete blank entries in the table (which occur as a result
+    of placing two delimiters next to each other).  It should be either
+    None (default), or it should be an array of booleans matching the 
+    size of the "delimiters" argument.  This allows the caller to customize 
+    the merge settings separately for each dimension (for example: to allow 
+    merging of whitespace within a line, without ignoring blank lines).
+
+
+     ---- Details: ----
+
+    1) Multi-character delimiters ARE allowed (like '\n\n').
+
+    2) If a delimiter in the "delimiters" argument is not a string
+    but is a tuple (or a list) of strings, then the text is split according 
+    to any of the delimiters in that tuple/list (starting from the last entry).
+    This way, users can use this feature to split text according to multiple 
+    different kinds of whitespace characters (such as ' ' and '\t'), for
+    example, buy setting delimiters[0] = (' ','\t').   If, additionally,
+    delete_blanks[0] == True, then this will cause this function to
+    divide text in without regard to whitespace on a given line (for example).
+
+    Detailed example:
+
+    table2D = TableFromTmplList(ltmpl,
+                                delimiters = ((' ','\t'), '\n'),
+                                delete_blanks = (True, False))
+
+    This divides text in a similar way that the "awk" program does by default,
+    ie, by ignoring various kinds of whitespace between text fields, but NOT
+    ignoring blank lines.
+
+    3) Any text contained in variable-names is ignored.
+
+    """
+
+    # Make a copy of ltmpl
+    # (The workhorse function "_TableFromTemplate()" makes in-place changes to
+    #  its "ltmpl" argument.  I don't want to modify "ltmpl", so I make a copy
+    #  of it before I invoke "_TableFromTemplate()" on it.)
+
+    output = [ltmpl[i] for i in range(0, len(ltmpl))]
+
+    d = len(delimiters) - 1
+    output = _TableFromTemplate(d, output, delimiters, delete_blanks)
+    return output
+
+
+
+
+
+
+
+
+
+
+class TemplateLexer(TtreeShlex):
+    """ This class extends the standard python lexing module, shlex, adding a
+    new member function (ReadTemplate()), which can read in a block of raw text,
+    (halting at an (non-escaped) terminal character), and split the text into
+    alternating blocks of text and variables.  (As far as this lexer is 
+    concerned, "variables" are simply tokens preceeded by $ or @ characters,
+    and surrounded by optional curly-brackets {}.)
+
+    """
+    def __init__(self,
+                 instream=None,
+                 infile=None,
+                 posix=False):
+        TtreeShlex.__init__(self, instream, infile, posix)
+        self.var_delim = '$@'       #characters which can begin a variable name
+        self.var_open_paren  = '{' #optional parenthesis surround a variable
+        self.var_close_paren = '}' #optional parenthesis surround a variable
+        self.newline = '\n'
+        self.comment_skip_var = '#'
+
+        #   Which characters belong in words?
+        #
+        # We want to allow these characters:
+        #     ./$@&%^!*~`-_:;?<>[]()
+        # to appear inside the tokens that TtreeShlex.get_token() 
+        # retrieves (TtreeShlex.get_token() is used to read class
+        # names, and instance names, and variable names)
+        #
+        # settings.lex.wordchars+='./$@&%^!*~`-_+:;?<>[]' #Allow these chars
+        #
+        # Ommisions:
+        # Note: I left out quotes, whitespace, comment chars ('#'), and escape
+        #       characters ('\\') because they are also dealt with separately.
+        #       Those characters should not overlap with settings.lex.wordchars.
+        #
+        # Enabling unicode support requires that we override this choice
+        # by specifying "lex.wordterminators" instead of "wordchars".
+        #
+        # lex.wordterminators should be the (printable) set inverse of lex.wordchars
+        # I'm not sure which ascii characters are NOT included in the string above
+        # (We need to figure that out, and put them in settings.lex.wordterminators)
+        # To figure that out, uncomment the 8 lines below:
+        #
+        #self.wordterminators=''
+        #for i in range(0,256):
+        #    c = chr(i)
+        #    if c not in self.wordchars:
+        #        self.wordterminators += c
+        #sys.stderr.write('-------- wordterminators = --------\n')
+        #sys.stderr.write(self.wordterminators+'\n')
+        #sys.stderr.write('-----------------------------------\n')
+        #
+        # Here is the result:
+        self.wordterminators = '(),={|}' + \
+                                   self.whitespace + \
+                                   self.quotes + \
+                                   self.escape + \
+                                   self.commenters
+        #  Note: 
+        # self.whitespace = ' \t\r\f\n'
+        # self.quotes     = '\'"'
+        # self.escape     = '\\'
+        # self.commenters = '#'
+
+        self.source_triggers=set(['include','import'])
+        self.source_triggers_x=set(['import']) 
+
+
+
+
+    def GetSrcLoc(self):
+        return OSrcLoc(self.infile, self.lineno)
+
+
+    def ReadTemplate(self,
+                     simplify_output=False,
+                     terminators='}',
+                     other_esc_chars='{',
+                     keep_terminal_char = True):
+        """
+           ReadTemplate() reads a block of text (between terminators)
+        and divides it into variables (tokens following a '$' or '@' character)
+        and raw text.  This is similar to pythons string.Template(),
+        however it reads from streams (files), not strings, and it allows use
+        of more complicated variable names with multiple variable delimiters 
+        (eg '$' and '@').
+        This readline()-like member function terminates when reaching a
+        user-specified terminator character character (second argument),
+        or when variable (eg: "$var"$ is encountered).  The result is 
+        a list of variable-separated text-blocks (stored in the first
+        argument).   For example, the string:
+        "string with $var1 and $var2 variables.}"  contains:
+                "string with ", 
+                $var1, 
+                " and ", 
+                $var2, 
+                " variables.}"
+        This simplifies the final process of rendering 
+        (substituting text into) the text blocks later on.
+            Output:
+        This function returns a list of (alternating) blocks of
+        text, and variable names.  Each entry in the list is either:
+        1) a text block: 
+               Raw text is copied from the source, verbatim, along with
+               some additional data (filename and line numbers), to 
+               help retroactively identify where the text came from
+               (in case a syntax error in the text is discovered later).
+               In this case, the list entry is stored as a list
+               The format (TextBlock) is similar to:
+                  [text_string, ((filenameA,lineBegin), (filenameB,lineEnd))],
+               where the tuples, (filenameA,lineBegin) and (filenameB,lineEnd)
+               denote the source file(s) from which the text was read, and 
+               line number at the beginning and ending of the text block.
+               (This information is useful for generating helpful error 
+               messages.  Note that the "TtreeShlex" class allows users to
+               combine multiple files transparently into one stream using 
+               the "source" (or "sourcehook()") member.  For this reason, it
+               is possible, although unlikely, that the text-block 
+               we are reading could span multiple different files.)
+        2) a variable (for example "$var" or "${var}"):
+               In this case, the list entry is stored in the "VarRef" format
+               which is essentialy shown below:
+                  [[var_prefix, var_nptr, var_suffix], (filename,lineno)]
+               where var_prefix and var_suffix are strings containing brackets
+               and other text enclosing the variable name (and may be empty).
+
+       As an example, we consider a file named  "datafile" which
+       contains the text containing 2 text blocks and 1 variable: 
+               "some\n text\n before ${var}. Text after\n".
+       ReadTemplate() will read this and return a list with 3 entries:
+             [ ['some\n text\n before', (('datafile', 1), ('datafile', 3))],
+               [['${', 'var', '}'], ('datafile', 3, 3)],
+               ['Text after\n', (('datafile', 3), ('datafile', 4))] ]
+
+        Note that while parsing the text, self.lineno counter is 
+        incremented whenever a newline character is encountered.
+        (Also: Unlike shlex.get_token(), this function does not
+        delete commented text, or insert text from other files.)
+
+            Exceptional Cases:
+        Terminator characters are ignored if they are part of a variable 
+        reference. (For example, the '}' in "${var}", is used to denote a
+        bracketed variable, and does not cause ReadTemplate() to stop reading)
+           OR if they are part of a two-character escape sequence 
+        (for example, '}' in "\}" does not cause terminate parsing).
+        In that case, the text is considered normal text.  (However the 
+        '\' character is also stripped out.  It is also stripped out if it
+        preceeds any characters in "other_esc_chars", which is 
+        the second argument.  Otherwise it is left in the text block.)
+
+        """
+        #print('    ReadTemplate('+terminators+') invoked at '+self.error_leader())
+
+        # The main loop of the parser reads only one variable at time.
+        # The following variables keep track of where we are in the template.
+        reading_var=False # Are we currently reading in the name of a variable?
+                          
+        prev_char_delim=False #True iff we just read a var_delim character like '$'
+        escaped_state=False #True iff we just read a (non-escaped) esc character '\'
+        commented_state=False #True iff we are in a region of text where vars should be ignored
+        var_paren_depth=0 # This is non-zero iff we are inside a 
+                          # bracketed variable's name for example: "${var}"
+        var_terminators = self.whitespace + self.newline + self.var_delim + '{}'
+
+        tmpl_list = [] # List of alternating tuples of text_blocks and 
+                        # variable names (see format comment above)
+                        # This list will be returned to the caller.
+
+        #sys.stderr.write('report_progress='+str(report_progress))
+
+        prev_filename     = self.infile
+        prev_lineno       = self.lineno
+        var_prefix        = ''
+        var_descr_plist   = []
+        var_suffix        = ''
+        text_block_plist  = []
+
+        done_reading = False
+
+        while not done_reading:
+
+            terminate_text      = False
+            terminate_var       = False
+            #delete_prior_escape = False
+
+            nextchar = self.read_char()
+
+
+            #print('    ReadTemplate() nextchar=\''+nextchar+'\' at '+self.error_leader()+'  esc='+str(escaped_state)+', pvar='+str(prev_char_delim)+', paren='+str(var_paren_depth))
+
+
+
+            # Count newlines:
+            if nextchar in self.newline:
+                commented_state = False
+                self.lineno += 1
+
+            elif ((nextchar in self.comment_skip_var) and
+                  (not escaped_state)):
+                commented_state = True
+
+            # Check for end-of-file:
+            if nextchar == '':
+
+                if escaped_state:
+                    raise InputError('Error: in '+self.error_leader()+'\n\n'
+                                     'No escaped character.')
+                if reading_var:
+                    terminate_var = True
+                else:
+                    terminate_text = True
+
+                done_reading = True
+
+
+            # --- Now process the character: ---
+
+
+            # What we do next depends on which "mode" we are in.
+            #  If we are reading a regular text block (reading_var == False),
+            #   then we keep appending characters onto the end of "text_block",
+            #   checking for terminal characters, or variable delimiters.
+            #  If we are reading a variable name (reading_var == True),
+            #   then we append characters to the end of "var_descr_plist[]",
+            #   checking for variable terminator characters, as well as
+            #   parenthesis (some variables are surrounded by parenthesis).
+
+            elif reading_var:
+
+                if nextchar in terminators:
+                    #sys.stdout.write('   ReadTemplate() readmode found terminator.\n')
+                    if escaped_state:
+                        # In this case, the '\' char was only to prevent terminating
+                        # string prematurely, so delete the '\' character.
+                        #delete_prior_escape = True
+                        if not (nextchar in self.var_close_paren):
+                            del var_descr_plist[-1]
+                            var_descr_plist.append(nextchar)
+
+                    elif not ((var_paren_depth>0) and (nextchar in self.var_close_paren)):
+                        terminate_var = True
+                        done_reading = True
+
+                if nextchar in self.var_open_paren:  # eg: nextchar == '{'
+                    #sys.stdout.write('   ReadTemplate() readmode found {.\n')
+                    if escaped_state:
+                        # In this case, the '\' char was only to prevent 
+                        # interpreting '{' as a variable prefix
+                        #delete_prior_escape=True # so delete the '\' character
+                        del var_descr_plist[-1]
+                        var_descr_plist.append(nextchar)
+                    else:
+                        # "${var}" is a valid way to refer to a variable
+                        if prev_char_delim:
+                            var_prefix += nextchar
+                            var_paren_depth = 1
+                        # "${{var}}" is also a valid way to refer to a variable,
+                        # (although strange), but "$va{r}" is not.
+                        # Parenthesis (in bracketed variable names) must 
+                        # immediately follow the '$' character (as in "${var}")
+                        elif var_paren_depth > 0:
+                            var_paren_depth += 1
+
+                elif nextchar in self.var_close_paren:
+                    #sys.stdout.write('   ReadTemplate() readmode found }.\n')
+                    if escaped_state:
+                        # In this case, the '\' char was only to prevent 
+                        # interpreting '}' as a variable suffix,
+                        #delete_prior_escape=True  #so skip the '\' character
+                        if (nextchar not in terminators):
+                            del var_descr_plist[-1]
+                            var_descr_plist.append(nextchar)
+                    else:
+                        if var_paren_depth > 0:
+                            var_paren_depth -= 1
+                            if var_paren_depth == 0:
+                                var_suffix = nextchar
+                                terminate_var = True
+
+                elif nextchar in var_terminators:
+                    #sys.stdout.write('   ReadTemplate() readmode found var_terminator \"'+nextchar+'\"\n')
+                    if (escaped_state or (var_paren_depth>0)):
+                        # In this case, the '\' char was only to prevent 
+                        # interpreting nextchar as a variable terminator
+                        #delete_prior_escape = True # so skip the '\' character
+                        del var_descr_plist[-1]
+                        var_descr_plist.append(nextchar)
+                    else:
+                        terminate_var = True
+
+                elif nextchar in self.var_delim:   # such as '$'
+                    #sys.stdout.write('   ReadTemplate() readmode found var_delim.\n')
+                    if escaped_state:
+                        # In this case, the '\' char was only to prevent 
+                        # interpreting '$' as a new variable name
+                        #delete_prior_escape = True # so skip the '\' character
+                        del var_descr_plist[-1]
+                        var_descr_plist.append(nextchar)
+                    else:
+                        prev_var_delim = True
+                        # Then we are processing a new variable name
+                        terminate_var = True 
+                else:
+                    var_descr_plist.append(nextchar)
+                    prev_char_delim = False
+
+            
+            else: # begin else clause for "if reading_var:"
+
+                # Then we are reading a text_block
+
+                if nextchar in terminators:
+                    if escaped_state:
+                        # In this case, the '\' char was only to prevent terminating
+                        # string prematurely, so delete the '\' character.
+                        #delete_prior_escape = True
+                        del text_block_plist[-1]
+                        text_block_plist.append(nextchar)
+                    elif commented_state:
+                        text_block_plist.append(nextchar)
+                    else:
+                        terminate_text = True
+                        done_reading = True
+
+                elif nextchar in self.var_delim:   # such as '$'
+                    if escaped_state:
+                        # In this case, the '\' char was only to prevent 
+                        # interpreting '$' as a variable prefix.
+                        #delete_prior_escape=True  #so delete the '\' character
+                        del text_block_plist[-1]
+                        text_block_plist.append(nextchar)
+                    elif commented_state:
+                        text_block_plist.append(nextchar)
+                    else:
+                        prev_char_delim = True
+                        reading_var = True
+                        var_paren_depth = 0
+                        terminate_text = True
+                else:
+                    text_block_plist.append(nextchar)
+                    #TO DO: use "list_of_chars.join()" instead of '+='
+                    prev_char_delim = False  # the previous character was not '$'
+
+
+            # Now deal with "other_esc_chars"
+            #if escaped_state and (nextchar in other_esc_chars):
+
+            if escaped_state and (nextchar in other_esc_chars):
+                if reading_var:
+                    #sys.stdout.write('   ReadTemplate: var_descr_str=\''+''.join(var_descr_plist)+'\'\n')
+                    assert(var_descr_plist[-2] in self.escape)
+                    del var_descr_plist[-2]
+                else:
+                    #sys.stdout.write('   ReadTemplate: text_block=\''+''.join(text_block_plist)+'\'\n')
+                    assert(text_block_plist[-2] in self.escape)
+                    del text_block_plist[-2]
+
+
+            if terminate_text:
+                #sys.stdout.write('ReadTemplate() appending: ')
+                #sys.stdout.write(text_block)
+
+                #tmpl_list.append( [text_block,
+                #                   ((prev_filename, prev_lineno), 
+                #                    (self.infile, self.lineno))] )
+
+                if simplify_output:
+                    tmpl_list.append(''.join(text_block_plist))
+                else:
+                    tmpl_list.append(TextBlock(''.join(text_block_plist), 
+                                               OSrcLoc(prev_filename, prev_lineno)))
+                                               #, OSrcLoc(self.infile, self.lineno)))
+                if not done_reading:
+                    # The character that ended the text block
+                    # was a variable delimiter (like '$'), in which case
+                    # we should put it (nextchar) in the variable's prefix.
+                    var_prefix = nextchar
+                else:
+                    var_prefix = ''
+                var_descr_plist  = []
+                var_suffix       = ''
+                prev_filename    = self.infile
+                prev_lineno      = self.lineno
+                del text_block_plist
+                text_block_plist = []
+                #gc.collect()
+
+
+            elif terminate_var:
+                # Print an error if we terminated in the middle of
+                # an incomplete variable name:
+                if prev_char_delim:
+                    raise InputError('Error: near '+self.error_leader()+'\n\n'
+                                     'Null variable name.')
+                if var_paren_depth > 0:
+                    raise InputError('Error: near '+self.error_leader()+'\n\n'
+                                     'Incomplete bracketed variable name.')
+
+                var_descr_str = ''.join(var_descr_plist)
+
+                # Now check for variable format modifiers,
+                # like python's ".rjust()" and ".ljust()".
+                # If present, then put these in the variable suffix.
+                if ((len(var_descr_plist)>0) and (var_descr_plist[-1]==')')):
+                    #i = len(var_descr_plist)-1
+                    #while i >= 0:
+                    #    if var_descr_plist[i] == '(':
+                    #        break
+                    #    i -= 1
+                    i = var_descr_str.rfind('(')
+                    if (((i-6) >= 0) and 
+                        ((var_descr_str[i-6:i] == '.rjust') or
+                         (var_descr_str[i-6:i] == '.ljust'))):
+                        var_suffix     =''.join(var_descr_plist[i-6:])+var_suffix
+                        #var_descr_plist = var_descr_plist[:i-6]
+                        var_descr_str = var_descr_str[:i-6]
+
+                # Process any special characters in the variable name
+                var_descr_str = EscCharStrToChar(var_descr_str)
+
+                #tmpl_list.append( [[var_prefix, var_descr_str, var_suffix],
+                #                   (self.infile, self.lineno)] )
+                if simplify_output:
+                    tmpl_list.append(var_prefix + var_descr_str + var_suffix)
+                else:
+                    tmpl_list.append( VarRef(var_prefix, var_descr_str, var_suffix,
+                                             OSrcLoc(self.infile, self.lineno)) )
+
+                #if report_progress:
+                #sys.stderr.write('  parsed variable '+var_prefix+var_descr_str+var_suffix+'\n')
+
+                #sys.stdout.write('ReadTemplate() appending: ')
+                #print(var_prefix + var_descr_str + var_suffix)
+
+                del var_descr_plist
+                del var_descr_str
+
+                prev_filename   = self.infile
+                prev_lineno     = self.lineno
+                var_prefix      = ''
+                var_descr_plist = []
+                var_suffix      = ''
+                # Special case: Variable delimiters like '$'
+                #               terminate the reading of variables,
+                #               but they also signify that a new 
+                #               variable is being read.
+                if nextchar in self.var_delim:
+                    # Then we are processing a new variable name
+                    prev_var_delim  = True
+                    reading_var     = True
+                    var_paren_depth = 0
+                    var_prefix      = nextchar
+
+                elif nextchar in self.var_close_paren:
+                    del text_block_plist
+                    text_block_plist = []
+                    #gc.collect()
+                    prev_var_delim   = False
+                    reading_var      = False
+
+                else:
+                    # Generally, we don't want to initialize the next text block 
+                    # with the empty string.  Consider that whatever character 
+                    # caused us to stop reading the previous variable and append 
+                    # it to the block of text that comes after.
+                    del text_block_plist
+                    text_block_plist = [nextchar]
+                    #gc.collect()
+                    prev_var_delim  = False
+                    reading_var     = False
+
+
+            # If we reached the end of the template (and the user requests it),
+            # then the terminal character can be included in the list
+            # of text_blocks to be returned to the caller.  
+            if done_reading and keep_terminal_char: 
+                #sys.stdout.write('ReadTemplate() appending: \''+nextchar+'\'\n')
+                # Here we create a new text block which contains only the 
+                # terminal character (nextchar).
+                #tmpl_list.append( [nextchar, 
+                #                   ((self.infile, self.lineno),
+                #                    (self.infile, self.lineno))] )
+                if simplify_output:
+                    tmpl_list.append(nextchar)
+                else:
+                    tmpl_list.append(TextBlock(nextchar,
+                                               OSrcLoc(self.infile, self.lineno)))
+                                               #, OSrcLoc(self.infile, self.lineno)))
+                                               
+
+            if escaped_state:
+                escaped_state = False
+            else:
+                if nextchar in self.escape:
+                    escaped_state = True
+
+        #print("*** TMPL_LIST0  = ***", tmpl_list)
+        return tmpl_list  # <- return value stored here
+
+
+
+
+    def GetParenExpr(self, prepend_str='', left_paren='(', right_paren=')'):
+        """ GetParenExpr() is useful for reading in strings
+            with nested parenthesis and spaces.
+            This function can read in the entire string:
+
+              .trans(0, 10.0*sin(30), 10.0*cos(30))
+
+            (Because I was too lazy to write this correctly...)
+            Spaces are currently stripped out of the expression.
+            (...unless surrounded by quotes) The string above becomes:
+
+              ".trans(0,10.0*sin(30),10.0*cos(30))"
+
+            Sometimes the caller wants to prepend some text to the beginning
+            of the expression (which may contain parenthesis).  For this 
+            reason, an optional first argument ("prepend_str") can be 
+            provided.  By default it is empty.
+
+        """
+        orig_wordterm = self.wordterminators
+        self.wordterminators = self.wordterminators.replace(left_paren,'').replace(right_paren,'')
+
+        token = self.get_token()
+        if ((token == '') or 
+            (token == self.eof)):
+            return prepend_str
+
+
+        expr_str = prepend_str + token
+
+        #if (expr_str.find(left_paren) == -1):
+        #    raise InputError('Error near or before '+self.error_leader()+'\n'
+        #                     'Expected an open-paren (\"'+prepend_str+left_paren+'\") before this point.\n')
+        #    return expr_str
+
+        paren_depth = expr_str.count(left_paren) - expr_str.count(right_paren)
+        while ((len(expr_str) == 0) or (paren_depth > 0)):
+            token = self.get_token()
+            if ((type(token) is not str) or
+                (token == '')):
+                raise InputError('Error near or before '+self.error_leader()+'\n'
+                                 'Invalid expression: \"'+expr_str+'\"')
+            expr_str += token
+            paren_depth = expr_str.count(left_paren) - expr_str.count(right_paren)
+        if (paren_depth != 0):
+            raise InputError('Error near or before '+self.error_leader()+'\n'
+                             'Invalid expression: \"'+expr_str+'\"')
+        self.wordterminators = orig_wordterm
+        return expr_str
+
+
+
+
+
+
+
+
+
+
+if __name__ == '__main__':
+    if len(sys.argv) == 1:
+        lexer = TtreeShlex()
+    else:
+        file = sys.argv[1]
+        lexer = TtreeShlex(open(file), file)
+    while 1:
+        tt = lexer.get_token()
+        if tt:
+            print("Token: " + repr(tt))
+        else:
+            break
diff --git a/tools/moltemplate/src/ttree_matrix_stack.py b/tools/moltemplate/src/ttree_matrix_stack.py
new file mode 100644
index 0000000000..18649cfb0d
--- /dev/null
+++ b/tools/moltemplate/src/ttree_matrix_stack.py
@@ -0,0 +1,710 @@
+# Author: Andrew Jewett (jewett.aij@gmail.com)
+#         http://www.chem.ucsb.edu/~sheagroup
+# License: 3-clause BSD License  (See LICENSE.TXT)
+# Copyright (c) 2012, Regents of the University of California
+# All rights reserved.
+
+from collections import deque
+from array import array
+from ttree_lex import *
+#import sys
+
+def MultMat(dest, A, B):
+    """ Multiply two matrices together. Store result in "dest".
+
+    """
+    I = len(A)
+    J = len(B[0])
+    K = len(B) # or len(A[0])
+    for i in range(0,I):
+        for j in range(0,J):
+            dest[i][j] = 0.0
+            for k in range(0,K):
+                dest[i][j] += A[i][k] * B[k][j]
+
+
+def MatToStr(M):
+    strs = []
+    for i in range(0, len(M)):
+        for j in range(0, len(M[i])):
+            strs.append(str(M[i][j])+' ')
+        strs.append('\n')
+    return(''.join(strs))
+
+
+def LinTransform(dest, M, x):
+    """ Multiply matrix M by 1-dimensioal array (vector) "x" (from the right).
+        Store result in 1-dimensional array "dest".
+        In this function, wetreat "x" and "dest" as a column vectors.
+        (Not row vectors.)
+
+    """
+    I = len(A)
+    J = len(x)
+    for i in range(0,I):
+        dest[i] = 0.0
+        for j in range(0,J):
+            dest[i] += M[i][j] * x[j]
+
+
+def AffineTransform(dest, M, x):
+    """ This function performs an affine transformation on vector "x".
+        Multiply 3-dimensional vector "x" by first three columns of 3x4 
+        matrix M.  Add to this the final column of M.  Store result in "dest":
+    dest[0] = M[0][0]*x[0] + M[0][1]*x[1] + M[0][2]*x[2]  +  M[0][3]
+    dest[1] = M[1][0]*x[0] + M[1][1]*x[1] + M[1][2]*x[2]  +  M[1][3]
+    dest[2] = M[2][0]*x[0] + M[2][1]*x[1] + M[2][2]*x[2]  +  M[2][3]
+
+    """
+    D = len(M)
+    #assert(len(M[0]) == D+1)
+    for i in range(0,D):
+        dest[i] = 0.0
+        for j in range(0,D):
+            dest[i] += M[i][j] * x[j]
+        dest[i] += M[i][D] #(translation offset stored in final column)
+
+
+def AffineCompose(dest, M2, M1):
+    """
+    Multiplication for pairs of 3x4 matrices is technically undefined.
+    However what we want to do is compose two affine transformations: M1 and M2
+
+    3x4 matrices are used to define rotations/translations
+    x' = M[0][0]*x + M[0][1]*y + M[0][2]*z + M[0][3]
+    y' = M[1][0]*x + M[1][1]*y + M[1][2]*z + M[1][3]
+    z' = M[2][0]*x + M[2][1]*y + M[2][2]*z + M[2][3]
+
+    We want to create a new 3x4 matrix representing an affine transformation
+    (M2 M1), defined so that when (M2 M1) is applied to vector x, the result is
+    M2 (M1 x).  In other words:
+        first, affine transformation M1 is applied to to x
+         then, affine transformation M2 is applied to (M1 x)
+
+    """
+    
+    D = len(M1)
+    #assert(len(M1[0]) == D+1)
+    #assert(len(M2[0]) == D+1)
+    for i in range(0, D):
+        dest[i][D] = 0.0
+        for j in range(0, D+1):
+            dest[i][j] = 0.0
+            for k in range(0, D):
+                dest[i][j] += M2[i][k] * M1[k][j]
+        dest[i][D] += M2[i][D]
+
+def CopyMat(dest, source):
+    for i in range(0, len(source)):
+        for j in range(0, len(source[i])):
+            dest[i][j] = source[i][j]
+
+
+class AffineStack(object):
+    """
+    This class defines a matrix stack used to define compositions of affine
+    transformations of 3 dimensional coordinates (rotation and translation).
+    Affine transformations are represented using 3x4 matrices.
+    (Coordinates of atoms are thought of as column vectors: [[x],[y],[z]],
+     although they are represented internally in the more ordinary way [x,y,z].
+     To aplly an affine transformation to a vector, multiply the vector
+     by the matrix, from the left-hand side, as explained in the comments for:
+     AffineTransform(dest, M, x)
+    Note: The last column of the 3x4 matrix stores a translational offset.
+          This bears similarity with the original OpenGL matrix stack
+          http://content.gpwiki.org/index.php/OpenGL:Tutorials:Theory
+    (OpenGL uses 4x4 matrices.  We don't need the final row of these matrices,
+     because in OpenGL, these rows are used for perspective transformations.)
+   http://en.wikipedia.org/wiki/Homogeneous_coordinates#Use_in_computer_graphics
+
+    """
+    def __init__(self):
+        self.stack = None
+        self.M = None
+        self._tmp = None
+        self.Clear()
+
+    def Clear(self):
+        self.stack = deque([])
+        self.M    = [[1.0, 0.0, 0.0, 0.0],
+                     [0.0, 1.0, 0.0, 0.0],
+                     [0.0, 0.0, 1.0, 0.0]]  # (identity, initially)
+        self._tmp = [[1.0, 0.0, 0.0, 0.0],
+                     [0.0, 1.0, 0.0, 0.0],
+                     [0.0, 0.0, 1.0, 0.0]]
+
+    def PushRight(self, M):
+        #Push a copy of matrix self.M onto the stack
+        #  We make no distinction between "right" and "left" here.
+        #  All transformations are pushed onto the stack in the same way.
+        #  (The "right" and "left" refer to whether the matrix is multiplied
+        #   on the right of left hand side.  Because not all matrices need be
+        #   invertible, we require that matrices be popped from the stack
+        #   in the reverse order they were pushed.  This prevents the ability
+        #   to push and pop matrices to either end of the stack in an arbitrary
+        #   order (like append(), appendleft(), pop(), popleft()).)
+        self.stack.append([[self.M[i][j] for j in range(0,len(self.M[i]))]
+                           for i in range(0,len(self.M))])
+        #  The "Right" and "Left" refer to whether the new matrix is multiplied
+        #  on the right or left side of the culmulatie matrix product.
+        AffineCompose(self._tmp, self.M, M) # Afterwards, self._tmp = self.M * M
+
+        #sys.stderr.write('DEBUG: PushLeft()\n' +
+        #                 MatToStr(self._tmp) + '\n  =  \n' +
+        #                 MatToStr(M) +  '\n  *  \n' +
+        #                 MatToStr(self.M) + '\n')
+
+        CopyMat(self.M, self._tmp)          # Copy self._tmp into self.M
+
+
+    def PushLeft(self, M):
+        #Push a copy of matrix self.M onto the stack
+        #  We make no distinction between right and left here.
+        #  All transformations are pushed onto the stack in the same way.
+        #  (The "right" and "left" refer to whether the matrix is multiplied
+        #   on the right of left hand side.  Because not all matrices need be
+        #   invertible, we require that matrices be popped from the stack
+        #   in the reverse order they were pushed.  This prevents the ability
+        #   to push and pop matrices to either end of the stack in an arbitrary
+        #   order (like append(), appendleft(), pop(), popleft()).)
+        self.stack.append([[self.M[i][j] for j in range(0,len(self.M[i]))]
+                           for i in range(0,len(self.M))])
+        #  The "Right" and "Left" refer to whether the new matrix is multiplied
+        #  on the right or left side of the culmulatie matrix product.
+        AffineCompose(self._tmp, M, self.M) # Afterwards, self._tmp = M * self.M
+
+        #sys.stderr.write('DEBUG: PushLeft()\n' +
+        #                 MatToStr(self._tmp) + '\n  =  \n' +
+        #                 MatToStr(M) +  '\n  *  \n' +
+        #                 MatToStr(self.M) + '\n')
+
+        CopyMat(self.M, self._tmp)          # Copy self.tmp into self.M
+
+
+    def Pop(self):
+        CopyMat(self.M, self.stack.pop())
+        #  (No need to return a matrix,"self.M",after popping.
+        #   The caller can directly access self.M later.)
+        #return self.M
+        
+
+    def PopRight(self):
+        self.Pop()
+
+
+    def PopLeft(self):
+        self.Pop()
+
+    def PushCommandsRight(self,
+                          text, # text containing affine transformation commands
+                          # The next two arguments are optional:
+                          src_loc = OSrcLoc(),   # for debugging
+                          xcm = None): # position of center of object
+        """Generate affine transformation matrices from simple text commands
+           (such as \"rotcm(90,0,0,1)\" and \"move(0,5.0,0)".
+            Chains of "rotcm", "movecm", "rot", and "move" commands 
+            can also be strung together:
+               \"rotcm(90,0,0,1).move(0,5.0,0)\"
+           Commands ending in \"cm\" are carried out relative to center-of-mass
+           (average position) of the object, and consequently require
+           an additional argument (\"xcm\").
+
+           """
+        self.PushRight(AffineStack.CommandsToMatrix(text, src_loc, xcm))
+
+    def PushCommandsLeft(self,
+                         text, # text containing affine transformation commands
+                         # The next two arguments are optional:
+                         src_loc = OSrcLoc(),   # for debugging
+                         xcm = None): # position of center of object
+        self.PushLeft(AffineStack.CommandsToMatrix(text, src_loc, xcm))
+
+
+    def __len__(self):
+        return 1 + len(self.stack)
+
+
+    @staticmethod
+    def CommandsToMatrix(text, # text containing affine transformation commands
+                         src_loc = OSrcLoc(),   # for debugging
+                         xcm = None): # position of center of object
+        Mdest=[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0]]
+        M    =[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0]]
+        Mtmp =[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0]]
+
+        transform_commands = text.split(').')
+        for transform_str in transform_commands:
+            if transform_str.find('move(') == 0:
+                i_paren_close = transform_str.find(')')
+                if i_paren_close == -1:
+                    i_paren_close = len(transform_str)
+                args = transform_str[5:i_paren_close].split(',')
+                if (len(args) != 3):
+                    raise InputError('Error near '+ErrorLeader(src_loc.infile, src_loc.lineno)+':\n'
+                                     '       Invalid command: \"'+transform_str+'\"\n'
+                                     '       This command requires 3 numerical arguments.')
+                M = [[1.0, 0.0, 0.0, float(args[0])],
+                     [0.0, 1.0, 0.0, float(args[1])],
+                     [0.0, 0.0, 1.0, float(args[2])]]
+                AffineCompose(Mtmp, M, Mdest)
+                CopyMat(Mdest, Mtmp)
+
+            #if transform_str.find('movecm(') == 0:
+            # #     assert(xcm != None)
+            #    i_paren_close = transform_str.find(')')
+            #    if i_paren_close == -1:
+            #        i_paren_close = len(transform_str)
+            #    args = transform_str[8:i_paren_close].split(',')
+            #    if (len(args) != 3):
+            #        raise InputError('Error near '+ErrorLeader(src_loc.infile, src_loc.lineno)+':\n'
+            #                         '       Invalid command: \"'+transform_str+'\"\n'
+            #                         '       This command requires 3 numerical arguments.')
+            #    M = [[1.0, 0.0, 0.0, float(args[0])-(xcm[0])],
+            #         [0.0, 1.0, 0.0, float(args[1])-(xcm[1])],
+            #         [0.0, 0.0, 1.0, float(args[2])-(xcm[2])]]
+            #    AffineCompose(Mtmp, M, Mdest)
+            #    CopyMat(Mdest, Mtmp)
+
+            elif transform_str.find('rot(') == 0:
+                i_paren_close = transform_str.find(')')
+                if i_paren_close == -1:
+                    i_paren_close = len(transform_str)
+                args = transform_str[4:i_paren_close].split(',')
+                center_v = None
+                if (len(args) == 7):
+                    center_v = [float(args[4]), float(args[5]), float(args[6])]
+                elif (len(args) != 4):
+                    raise InputError('Error near '+ErrorLeader(src_loc.infile, src_loc.lineno)+':\n'
+                                     '       Invalid command: \"'+transform_str+'\"\n'
+                                     '       This command requires either 4 or 7 numerical arguments.  Either:\n'
+                                     '           rot(angle, axisX, axisY, axiZ)  or \n'
+                                     '           rot(angle, axisX, axisY, axiZ, centerX, centerY, centerZ)')
+                M[0][3] = 0.0 #RotMatAXYZ() only modifies 3x3 submatrix of M
+                M[1][3] = 0.0 #The remaining final column must be zeroed by hand
+                M[2][3] = 0.0
+                RotMatAXYZ(M,
+                           float(args[0])*math.pi/180.0,
+                           float(args[1]),
+                           float(args[2]),
+                           float(args[3]))
+                if (center_v == None):
+                    AffineCompose(Mtmp, M, Mdest)
+                    CopyMat(Mdest, Mtmp)
+                else:
+                    # Move "center_v" to the origin
+                    moveCentToOrig = [[1.0, 0.0, 0.0, -center_v[0]],
+                                      [0.0, 1.0, 0.0, -center_v[1]],
+                                      [0.0, 0.0, 1.0, -center_v[2]]]
+                    AffineCompose(Mtmp, moveCentToOrig, Mdest)
+                    CopyMat(Mdest, Mtmp)
+                    # Rotate the coordinates (relative to the origin)
+                    AffineCompose(Mtmp, M, Mdest)  # M is the rotation matrix
+                    CopyMat(Mdest, Mtmp)
+                    # Move the origin back to center_v
+                    moveCentBack   = [[1.0, 0.0, 0.0, center_v[0]],
+                                      [0.0, 1.0, 0.0, center_v[1]],
+                                      [0.0, 0.0, 1.0, center_v[2]]]
+                    AffineCompose(Mtmp, moveCentBack, Mdest)
+                    CopyMat(Mdest, Mtmp)
+
+            # # elif transform_str.find('rotcm(') == 0:
+            # #     assert(xcm != None)
+            # #     i_paren_close = transform_str.find(')')
+            # #     if i_paren_close == -1:
+            # #         i_paren_close = len(transform_str)
+            # #     args = transform_str[6:i_paren_close].split(',')
+            # #     if (len(args) != 4):
+            # #         raise InputError('Error near '+ErrorLeader(src_loc.infile, src_loc.lineno)+':\n'
+            # #                          '       Invalid command: \"'+transform_str+'\"\n'
+            # #                          '       This command requires 4 numerical arguments.')
+            # #
+            # #     moveCMtoOrig = [[1.0, 0.0, 0.0, -xcm[0]],
+            # #                     [0.0, 1.0, 0.0, -xcm[1]],
+            # #                     [0.0, 0.0, 1.0, -xcm[2]]]
+            # #     AffineCompose(Mtmp, moveCMtoOrig, Mdest)
+            # #     CopyMat(Mdest, Mtmp)
+            # #     M[0][3] = 0.0#RotMatAXYZ() only modifies 3x3 submatrix of M
+            # #     M[1][3] = 0.0#The remaining final column must be zeroed by hand
+            # #     M[2][3] = 0.0
+            # #     RotMatAXYZ(M,
+            # #                float(args[0])*math.pi/180.0,
+            # #                float(args[1]),
+            # #                float(args[2]),
+            # #                float(args[3]))
+            # #     AffineCompose(Mtmp, M, Mdest)
+            # #     CopyMat(Mdest, Mtmp)
+            # #     moveCmBack = [[1.0, 0.0, 0.0, xcm[0]],
+            # #                   [0.0, 1.0, 0.0, xcm[1]],
+            # #                   [0.0, 0.0, 1.0, xcm[2]]]
+            # #     AffineCompose(Mtmp, moveCmBack, Mdest)
+            # #     CopyMat(Mdest, Mtmp)
+
+            elif transform_str.find('rotvv(') == 0:
+                i_paren_close = transform_str.find(')')
+                if i_paren_close == -1:
+                    i_paren_close = len(transform_str)
+                args = transform_str[6:i_paren_close].split(',')
+                center_v = None
+                if (len(args) == 9):
+                    center_v = [float(args[6]), float(args[7]), float(args[8])]
+                elif (len(args) != 6):
+                    raise InputError('Error near '+ErrorLeader(src_loc.infile, src_loc.lineno)+':\n'
+                                     '       Invalid command: \"'+transform_str+'\"\n'
+                                     '       This command requires either 6 or 9 numerical arguments.  Either:\n'
+                                     '           rotvv(Xold,Yold,Zold,Xnew,Ynew,Znew)  or \n'
+                                     '           rotvv(Xold,Yold,Zold,Xnew,Ynew,Znew,centerX,centerY,centerZ)')
+                M[0][3] = 0.0 #RotMatXYZXYZ() only modifies 3x3 submatrix of M
+                M[1][3] = 0.0 #The remaining final column must be zeroed by hand
+                M[2][3] = 0.0
+                RotMatXYZXYZ(M,
+                             float(args[0]),
+                             float(args[1]),
+                             float(args[2]),
+                             float(args[3]),
+                             float(args[4]),
+                             float(args[5]))
+                if (center_v == None):
+                    AffineCompose(Mtmp, M, Mdest)
+                    CopyMat(Mdest, Mtmp)
+                else:
+                    # Move "center_v" to the origin
+                    moveCentToOrig = [[1.0, 0.0, 0.0, -center_v[0]],
+                                      [0.0, 1.0, 0.0, -center_v[1]],
+                                      [0.0, 0.0, 1.0, -center_v[2]]]
+                    AffineCompose(Mtmp, moveCentToOrig, Mdest)
+                    CopyMat(Mdest, Mtmp)
+                    # Rotate the coordinates (relative to the origin)
+                    AffineCompose(Mtmp, M, Mdest)  # M is the rotation matrix
+                    CopyMat(Mdest, Mtmp)
+                    # Move the origin back to center_v
+                    moveCentBack   = [[1.0, 0.0, 0.0, center_v[0]],
+                                      [0.0, 1.0, 0.0, center_v[1]],
+                                      [0.0, 0.0, 1.0, center_v[2]]]
+                    AffineCompose(Mtmp, moveCentBack, Mdest)
+                    CopyMat(Mdest, Mtmp)
+
+            elif transform_str.find('scale(') == 0:
+                i_paren_close = transform_str.find(')')
+                if i_paren_close == -1:
+                    i_paren_close = len(transform_str)
+                args = transform_str[6:i_paren_close].split(',')
+
+                if (len(args) == 1):
+                    scale_v = [float(args[0]), float(args[0]), float(args[0])]
+                    center_v = [0.0, 0.0, 0.0]
+                elif (len(args) == 3):
+                    scale_v = [float(args[0]), float(args[1]), float(args[2])]
+                    center_v = [0.0, 0.0, 0.0]
+                elif (len(args) == 4):
+                    scale_v = [float(args[0]), float(args[0]), float(args[0])]
+                    center_v = [float(args[1]), float(args[2]), float(args[3])]
+                elif (len(args) == 6):
+                    scale_v = [float(args[0]), float(args[1]), float(args[2])]
+                    center_v = [float(args[3]), float(args[4]), float(args[5])]
+                else:
+                    raise InputError('Error near '+ErrorLeader(src_loc.infile, src_loc.lineno)+':\n'
+                                     '       Invalid command: \"'+transform_str+'\"\n'
+                                     '       This command requires either 1, 3, 4, or 6 numerical arguments. Either:\n'
+                                     '           scale(ratio), or \n'
+                                     '           scale(ratioX, ratioY, ratioZ),\n'
+                                     '           scale(ratio, centerX, centerY, centerZ), or\n'
+                                     '           scale(ratioX, ratioY, ratioZ, centerX, centerY, centerZ)')
+
+                ScaleMat(M, scale_v)
+
+                # Now worry about translation:
+                for d in range(0, 3):
+                    M[d][3] = center_v[d] * (1.0 - scale_v[d])
+
+                AffineCompose(Mtmp, M, Mdest)
+                CopyMat(Mdest, Mtmp)
+
+            # # elif transform_str.find('scalecm(') == 0:
+            # #     assert(xcm != None)
+            # #     i_paren_close = transform_str.find(')')
+            # #     if i_paren_close == -1:
+            # #         i_paren_close = len(transform_str)
+            # #     args = transform_str[8:i_paren_close].split(',')
+            # # 
+            # #     moveCMtoOrig = [[1.0, 0.0, 0.0, -xcm[0]],
+            # #                     [0.0, 1.0, 0.0, -xcm[1]],
+            # #                     [0.0, 0.0, 1.0, -xcm[2]]]
+            # #     AffineCompose(Mtmp, moveCMtoOrig, Mdest)
+            # #     CopyMat(Mdest, Mtmp)
+            # # 
+            # #     M[0][3] = 0.0 #ScaleMat() only modifies 3x3 submatrix of M
+            # #     M[1][3] = 0.0 #The remaining final column must be zeroed by hand
+            # #     M[2][3] = 0.0
+            # #     if (len(args) == 1):
+            # #         ScaleMat(M, args[0])
+            # #     elif (len(args) == 3):
+            # #         ScaleMat(M, args)
+            # #     else:
+            # #         raise InputError('Error near '+ErrorLeader(src_loc.infile, src_loc.lineno)+':\n'
+            # #                          '       Invalid command: \"'+transform_str+'\"\n'
+            # #                          '       This command requires either 1 or 3 numerical arguments.')
+            # # 
+            # #     AffineCompose(Mtmp, M, Mdest)
+            # #     CopyMat(Mdest, Mtmp)
+            # #     moveCmBack = [[1.0, 0.0, 0.0, xcm[0]],
+            # #                   [0.0, 1.0, 0.0, xcm[1]],
+            # #                   [0.0, 0.0, 1.0, xcm[2]]]
+            # #     AffineCompose(Mtmp, moveCmBack, Mdest)
+            # #     CopyMat(Mdest, Mtmp)
+
+            else:
+                raise InputError('Error near '+ErrorLeader(src_loc.infile, src_loc.lineno)+':\n'
+                                 '       Unknown transformation command: \"'+transform_str+'\"\n')
+
+
+        return Mdest
+
+
+
+
+class MultiAffineStack(object):
+    def __init__(self, which_stack=None):
+        self.tot_stack = None
+        self.stack_lookup = None
+        self.stack_keys = None
+        self.stacks = None
+        self.M = None
+        self.error_if_substack_empty = False
+        self.Clear()
+
+    def Clear(self):
+        self.tot_stack = AffineStack()
+        self.stack_lookup = {}
+        self.stack_keys = deque([])
+        self.stacks = deque([])
+        self.M = self.tot_stack.M
+        self.error_if_substack_empty = False
+
+    def _Update(self):
+        self.tot_stack.Clear()
+        self.M = self.tot_stack.M
+        assert(len(self.stacks) > 0)
+        for stack in self.stacks:
+            self.tot_stack.PushRight(stack.M)
+
+    def PushStack(self, which_stack):
+        stack = AffineStack()
+        self.stack_keys.append(which_stack)
+        self.stack_lookup[which_stack] = stack
+        self.stacks.append(stack)
+        self.tot_stack.PushRight(stack.M)
+
+    def PopStack(self):
+        assert(len(self.stacks) > 0)
+        self.tot_stack.PopRight()
+        which_stack = self.stack_keys.pop()
+        del self.stack_lookup[which_stack]
+        self.stacks.pop()
+
+    def Push(self, M, which_stack=None, right_not_left = True):
+        if len(self.stacks) == 0:
+            self.PushStack(which_stack)
+        if which_stack == None:
+            stack = self.stacks[-1]
+            if right_not_left:
+                stack.PushRight(M) # This should copy the matrix M into stack.M
+            else:
+                stack.PushLeft(M)
+        else:
+            stack = self.stack_lookup[which_stack]
+            if right_not_left:
+                stack.PushRight(M)
+            else:
+                stack.PushLeft(M)
+        if stack == self.stacks[-1]:
+            self.tot_stack.PopRight() #Replace the last matrix on self.tot_stack
+            # Note: Always use tot_stack.PopRight (even if right_not_left=False)
+            self.tot_stack.PushRight(stack.M) # with the the updated version.
+            # Note: We could call self._Update(M) here, but that is slower.
+        else:
+            self._Update()
+
+    def PushRight(self, M, which_stack=None):
+        self.Push(M, which_stack, right_not_left=True)
+
+    def PushLeft(self, M, which_stack=None):
+        self.Push(M, which_stack, right_not_left=False)
+
+    def PushCommandsRight(self,
+                          text, # text containing affine transformation commands
+                          # The next two arguments are optional:
+                          src_loc = OSrcLoc(),   # for debugging
+                          xcm = None,
+                          which_stack=None): # position of center of object
+        """Generate affine transformation matrices from simple text commands
+           (such as \"rotcm(90,0,0,1)\" and \"move(0,5.0,0)".
+            Chains of "rotcm", "movecm", "rot", and "move" commands 
+            can also be strung together:
+               \"rotcm(90,0,0,1).move(0,5.0,0)\"
+           Commands ending in \"cm\" are carried out relative to center-of-mass
+           (average position) of the object, and consequently require
+           an additional argument (\"xcm\").
+
+           """
+        self.PushRight(AffineStack.CommandsToMatrix(text, src_loc, xcm),
+                       which_stack)
+
+    def PushCommandsLeft(self,
+                         text, # text containing affine transformation commands
+                         # The next two arguments are optional:
+                         src_loc = OSrcLoc(),   # for debugging
+                         xcm = None,            # position of center of object
+                         which_stack = None):
+        self.PushLeft(AffineStack.CommandsToMatrix(text, src_loc, xcm),
+                      which_stack)
+
+
+
+    def Pop(self, which_stack=None, right_not_left=True):
+        #empty_stack_error = False
+
+        if which_stack == None:
+            stack = self.stacks[-1]
+            if len(stack) >= 1:
+                if right_not_left:
+                    stack.PopRight()
+                else:
+                    stack.PopLeft()
+                # Note: We could call self._Update(M) here, but that is slower
+                self.tot_stack.PopRight() #Replace the last matrix on self.tot_stack
+                # Note: Always use tot_stack.PopRight (even if right_not_left=False)
+                self.tot_stack.PushRight(stack.M) # with the the updated version.
+            else:
+                assert(False)
+            # OPTIONAL CODE BELOW AUTOMATICALLY INVOKES self.PopStack() WHEN
+            # THE stacks[-1].stack IS EMPTY.  PROBABLY DOES NOT WORK.  IGNORE
+            #    if (not self.error_if_substack_empty):
+            #        if right_not_left:
+            #            assert(len(self.stacks) > 0)
+            #            self.PopStack()
+            #        else:
+            #            assert(False)
+            #    else:
+            #        empty_stack_error = True
+
+        else:
+            stack = self.stack_lookup[which_stack]
+            if len(stack) > 1:
+                if right_not_left:
+                    stack.PopRight()
+                else:
+                    stack.PopLeft()
+                self._Update()
+            else:
+                assert(False)
+                #empty_stack_error = True
+
+    def PopRight(self, which_stack=None):
+        self.Pop(which_stack, right_not_left=True)
+
+    def PopLeft(self, which_stack=None):
+        self.Pop(which_stack, right_not_left=True)
+
+
+
+
+
+
+import math
+
+
+def ScaleMat(dest, scale):
+    for i in range(0, len(dest)):
+        for j in range(0, len(dest[i])):
+            dest[i][j] = 0.0
+    if ((type(scale) is float) or (type(scale) is int)):
+        for i in range(0, len(dest)):
+            dest[i][i] = scale
+    else:
+        for i in range(0, len(dest)):
+            dest[i][i] = scale[i]
+
+
+def RotMatAXYZ(dest, angle, axis_x, axis_y, axis_z):
+
+    r = math.sqrt(axis_x*axis_x + axis_y*axis_y + axis_z*axis_z)
+
+    X = 1.0
+    Y = 0.0
+    Z = 0.0
+    if r > 0.0:  # check for non-sensical input
+        X = axis_x / r
+        Y = axis_y / r
+        Z = axis_z / r
+    else:
+        angle = 0.0
+
+    #angle *= math.pi/180.0 # "angle" is assumed to be in degrees
+    #    on second thought, let the caller worry about angle units.
+    c = math.cos(angle)
+    s = math.sin(angle)
+
+    dest[0][0] = X*X*(1-c)  +   c
+    dest[1][1] = Y*Y*(1-c)  +   c
+    dest[2][2] = Z*Z*(1-c)  +   c
+
+    dest[0][1] = X*Y*(1-c)  -  Z*s
+    dest[0][2] = X*Z*(1-c)  +  Y*s
+
+    dest[1][0] = Y*X*(1-c)  +  Z*s
+    dest[2][0] = Z*X*(1-c)  -  Y*s
+
+    dest[1][2] = Y*Z*(1-c)  -  X*s
+    dest[2][1] = Z*Y*(1-c)  +  X*s
+
+    #   formula from these sources:
+    # http://inside.mines.edu/~gmurray/ArbitraryAxisRotation/
+    # also check
+    # http://www.manpagez.com/man/3/glRotate/
+    #   some pdb test commands:
+    # from lttree_matrixstack import *
+    # r = [[1.0,0.0,0.0], [0.0,1.0,0.0], [0.0,0.0,1.0]]
+    # RotMatAXYZ(r, 90.0, 0.0, 0.0, 1.0)
+
+def CrossProd(dest, A, B):
+    dest[0] = (A[1]*B[2] - B[1]*A[2])
+    dest[1] = (A[2]*B[0] - B[2]*A[0])
+    dest[2] = (A[0]*B[1] - B[0]*A[1])
+
+def DotProd(A, B):
+    c = 0.0
+    for d in range(0, len(A)):
+        c += A[d]*B[d]
+    return c
+
+def Length(A):
+    L = 0.0
+    for x in A:
+        L += x*x
+    return math.sqrt(L)
+
+def Normalize(dest, source):
+    assert(len(dest) == len(source))
+    L = Length(source)
+    for d in range(0, len(source)):
+        dest[d] = source[d] / L
+
+def RotMatXYZXYZ(dest, 
+                 xold, yold, zold,
+                 xnew, ynew, znew):
+    A = [xold, yold, zold]
+    B = [xnew, ynew, znew]
+    axis = [0.0, 0.0, 0.0]
+    CrossProd(axis, A, B)
+    La = Length(A)
+    Lb = Length(B)
+    Lc = Length(axis)
+    sinAng = Lc / (La*Lb)
+    cosAng = DotProd(A,B) / (La*Lb)
+    if Lc > 0.0:
+        Normalize(axis, axis)
+        angle = math.atan2(sinAng, cosAng)
+    else:
+        axis = [1.0, 0.0, 0.0]
+        angle = 0.0
+    RotMatAXYZ(dest, angle, axis[0], axis[1], axis[2])
diff --git a/tools/moltemplate/src/ttree_render.py b/tools/moltemplate/src/ttree_render.py
new file mode 100755
index 0000000000..48ea7af043
--- /dev/null
+++ b/tools/moltemplate/src/ttree_render.py
@@ -0,0 +1,115 @@
+#!/usr/bin/env python
+
+man_page_text = """
+Usage (example):
+
+ttree_render.py ttree_assignments.txt < file.template > file.rendered
+
+The argument (ttree_assignments.txt) should be a 2-column file containing
+ttree-style variables (1st column), and their values (bindings, 2nd column).
+
+This program reads a text file containing ttree-style variables,
+substitutes the corresponding values stored in ttree_assignments.txt,
+and prints out the new (rendered) text to the standard-out.
+
+"""
+
+
+import sys
+from ttree_lex import *
+from ttree import *
+import gc
+
+
+g_filename    = __file__.split('/')[-1]
+g_module_name  = g_filename
+if g_filename.rfind('.py') != -1:
+    g_module_name = g_filename[:g_filename.rfind('.py')]
+g_date_str     = '2012-9-06'
+g_version_str  = '0.1'
+g_program_name = g_filename
+#sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+' ')
+
+
+
+try:
+
+    if (len(sys.argv) != 2):
+        raise InputError('Error running  \"'+g_program_name+'\"\n'
+                         ' Typical usage:\n'
+                         ' ttree_render.py ttree_assignments.txt < file.template > file.rendered\n'
+                         '\n'
+                         '   Missing argument.\n'
+                         '   Expected the name of a 2-column file containing\n'
+                         '   variable names and their bindings (values).\n'
+                         '   (This is likely a programmer error.\n'
+                         '    This script was not intended to be run by end users.)\n')
+
+    bindings_filename = sys.argv[1]
+    f = open(bindings_filename)
+    assignments = {}
+
+    #BasicUIReadBindingsStream(assignments, f, bindings_filename)
+
+    # The line above is robust but it uses far too much memory.
+    # This for loop below works for most cases.
+    for line in f:
+        #tokens = lines.strip().split()
+        tokens = SplitQuotedString(line.strip()) # like split but handles quotes
+        if len(tokens) < 2:
+            continue
+        assignments[tokens[0]] = tokens[1]
+
+    f.close()
+    gc.collect()
+
+    lex = TemplateLexer(sys.stdin, '__standard_input_for_ttree_render__')
+    lex.var_delim = '$@'
+
+    text_block_list = lex.ReadTemplate(simplify_output=True)
+
+    output = []
+
+    for entry in text_block_list:
+        assert(isinstance(entry, str))
+
+        if ((len(entry) > 1) and (entry[0] in lex.var_delim)):
+            if '.' in entry:
+                ic = entry.find('.')
+                var_name = entry[:ic]
+                var_suffix = entry[ic:]
+            else:
+                var_name = entry
+                var_suffix = ''
+
+            var_name = entry
+            if var_name not in assignments:
+                raise(InputError('Error('+g_program_name+')'
+                                 #' at '+ErrorLeader(var_ref.src_loc.infile,
+                                 #                  var_ref.src_loc.lineno)+
+                                 ' unknown variable:\n'
+                                 '         \"'+var_name+'\"\n'))
+            else:
+                var_value = assignments[var_name]
+
+            format_fname, args = ExtractFormattingCommands(var_suffix)
+            if format_fname == 'ljust':
+                if len(args) == 1:
+                    var_value = var_value.ljust(int(args[0]))
+                else:
+                    var_value = var_value.ljust(int(args[0]), args[1])
+            elif format_fname == 'rjust':
+                if len(args) == 1:
+                    var_value = var_value.rjust(int(args[0]))
+                else:
+                    var_value = var_value.rjust(int(args[0]), args[1])
+            output.append(var_value)
+        else:
+            output += entry
+
+    sys.stdout.write(''.join(output))
+
+
+except (ValueError, InputError) as err:
+    sys.stderr.write('\n'+str(err)+'\n')
+    sys.exit(-1)
-- 
GitLab


From 058a6f1fa25f45bb96e8c6a138a51b66bf5a7169 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 9 Jan 2015 17:16:12 +0000
Subject: [PATCH 088/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12925
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index bf980199ff..6460ad36bc 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "6 Jan 2015"
+#define LAMMPS_VERSION "9 Jan 2015"
-- 
GitLab


From 97f296304d1fdf2d81337987598368ea1c64b648 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 9 Jan 2015 17:16:14 +0000
Subject: [PATCH 089/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12926
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index 82bf781a72..3960ad72de 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="6 Jan 2015 version">
+<META NAME="docnumber" CONTENT="9 Jan 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>6 Jan 2015 version 
+<CENTER><H4>9 Jan 2015 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index fbd1ac600a..8f76700bf5 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="6 Jan 2015 version">
+<META NAME="docnumber" CONTENT="9 Jan 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-6 Jan 2015 version :c,h4
+9 Jan 2015 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From aecd1515f2f12344b7480adcefe8b803c1c478f2 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Sat, 10 Jan 2015 00:07:55 +0000
Subject: [PATCH 090/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12928
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-MOLFILE/Install.sh | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/USER-MOLFILE/Install.sh b/src/USER-MOLFILE/Install.sh
index fd3350a28a..df193a6f44 100644
--- a/src/USER-MOLFILE/Install.sh
+++ b/src/USER-MOLFILE/Install.sh
@@ -43,7 +43,7 @@ if (test $1 = 1) then
     sed -i -e '/^include.*molfile.*$/d' ../Makefile.package.settings
     # multiline form needed for BSD sed on Macs
     sed -i -e '4 i \
-include ..\/..\/molfile\/kim\/Makefile.lammps
+include ..\/..\/lib\/molfile\/Makefile.lammps
 ' ../Makefile.package.settings
   fi
 
-- 
GitLab


From 694051dbf1883dd12d60e8b539c6aa6d6bdadc4c Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Sat, 10 Jan 2015 00:18:04 +0000
Subject: [PATCH 091/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12930
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index 6460ad36bc..a2c8ce3ef7 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "9 Jan 2015"
+#define LAMMPS_VERSION "10 Jan 2015"
-- 
GitLab


From af8e1ea8438a52c5b216daf8577b221e7a86bc72 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Sat, 10 Jan 2015 00:18:07 +0000
Subject: [PATCH 092/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12931
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index 3960ad72de..bb99ba519b 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="9 Jan 2015 version">
+<META NAME="docnumber" CONTENT="10 Jan 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>9 Jan 2015 version 
+<CENTER><H4>10 Jan 2015 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index 8f76700bf5..72524dfc97 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="9 Jan 2015 version">
+<META NAME="docnumber" CONTENT="10 Jan 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-9 Jan 2015 version :c,h4
+10 Jan 2015 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From bcca087203b7ad7d61d174c003a356d48b68f747 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 13 Jan 2015 15:27:17 +0000
Subject: [PATCH 093/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12934
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/delete_atoms.cpp | 24 ++++++++++++------------
 1 file changed, 12 insertions(+), 12 deletions(-)

diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp
index bef20f647a..a5f40c2ca1 100644
--- a/src/delete_atoms.cpp
+++ b/src/delete_atoms.cpp
@@ -557,24 +557,24 @@ void DeleteAtoms::bondring(int nbuf, char *cbuf)
   int *num_improper = cptr->atom->num_improper;
 
   int **bond_type = cptr->atom->bond_type;
-  int **bond_atom = cptr->atom->bond_atom;
+  tagint **bond_atom = cptr->atom->bond_atom;
 
   int **angle_type = cptr->atom->angle_type;
-  int **angle_atom1 = cptr->atom->angle_atom1;
-  int **angle_atom2 = cptr->atom->angle_atom2;
-  int **angle_atom3 = cptr->atom->angle_atom3;
+  tagint **angle_atom1 = cptr->atom->angle_atom1;
+  tagint **angle_atom2 = cptr->atom->angle_atom2;
+  tagint **angle_atom3 = cptr->atom->angle_atom3;
 
   int **dihedral_type = cptr->atom->dihedral_type;
-  int **dihedral_atom1 = cptr->atom->dihedral_atom1;
-  int **dihedral_atom2 = cptr->atom->dihedral_atom2;
-  int **dihedral_atom3 = cptr->atom->dihedral_atom3;
-  int **dihedral_atom4 = cptr->atom->dihedral_atom4;
+  tagint **dihedral_atom1 = cptr->atom->dihedral_atom1;
+  tagint **dihedral_atom2 = cptr->atom->dihedral_atom2;
+  tagint **dihedral_atom3 = cptr->atom->dihedral_atom3;
+  tagint **dihedral_atom4 = cptr->atom->dihedral_atom4;
 
   int **improper_type = cptr->atom->improper_type;
-  int **improper_atom1 = cptr->atom->improper_atom1;
-  int **improper_atom2 = cptr->atom->improper_atom2;
-  int **improper_atom3 = cptr->atom->improper_atom3;
-  int **improper_atom4 = cptr->atom->improper_atom4;
+  tagint **improper_atom1 = cptr->atom->improper_atom1;
+  tagint **improper_atom2 = cptr->atom->improper_atom2;
+  tagint **improper_atom3 = cptr->atom->improper_atom3;
+  tagint **improper_atom4 = cptr->atom->improper_atom4;
 
   int nlocal = cptr->atom->nlocal;
 
-- 
GitLab


From 415997f215dfba202d86c0f58e9acc83e737db14 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 13 Jan 2015 22:26:27 +0000
Subject: [PATCH 094/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12936
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/VORONOI/Install.sh | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/VORONOI/Install.sh b/src/VORONOI/Install.sh
index 310daa4637..a93b2cab7e 100755
--- a/src/VORONOI/Install.sh
+++ b/src/VORONOI/Install.sh
@@ -34,6 +34,7 @@ if (test $1 = 1) then
 
   if (test -e ../Makefile.package) then
     sed -i -e 's/[^ \t]*voronoi[^ \t]* //' ../Makefile.package
+    sed -i -e 's/[^ \t]*voro++[^ \t]* //' ../Makefile.package
     sed -i -e 's|^PKG_INC =[ \t]*|&-I../../lib/voronoi/includelink |' ../Makefile.package
     sed -i -e 's|^PKG_PATH =[ \t]*|&-L../../lib/voronoi/liblink |' ../Makefile.package
     sed -i -e 's|^PKG_LIB =[ \t]*|&-lvoro++ |' ../Makefile.package
-- 
GitLab


From db7aa98b6e9f5455944e5116bb4416e01dcb212d Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 14 Jan 2015 16:22:39 +0000
Subject: [PATCH 095/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12938
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-MISC/fix_srp.cpp |  4 ++--
 src/region.cpp            | 23 +++++++++++------------
 2 files changed, 13 insertions(+), 14 deletions(-)

diff --git a/src/USER-MISC/fix_srp.cpp b/src/USER-MISC/fix_srp.cpp
index c213edf2d3..833dc41d28 100644
--- a/src/USER-MISC/fix_srp.cpp
+++ b/src/USER-MISC/fix_srp.cpp
@@ -162,8 +162,8 @@ void FixSRP::setup_pre_force(int zz)
     xold[i][2] = x[i][2];
   }
 
-  int *tag = atom->tag;
-  int tagold[nall];
+  tagint *tag = atom->tag;
+  tagint tagold[nall];
 
   for(int i = 0; i < nall; i++){
     tagold[i]=tag[i];
diff --git a/src/region.cpp b/src/region.cpp
index da6b4293c0..9c0897ecb1 100644
--- a/src/region.cpp
+++ b/src/region.cpp
@@ -241,17 +241,16 @@ void Region::inverse_transform(double &x, double &y, double &z)
    rotate x,y,z by angle via right-hand rule around point and runit normal
    sign of angle determines whether rotating forward/backward in time
    return updated x,y,z
-   P = point = vector = point of rotation
-   R = vector = axis of rotation
-   w = omega of rotation (from period)
-   X0 = x,y,z = initial coord of atom
+   R = vector axis of rotation
+   P = point = point to rotate around
    R0 = runit = unit vector for R
-   C = (X0 dot R0) R0 = projection of atom coord onto R
+   X0 = x,y,z = initial coord of atom
    D = X0 - P = vector from P to X0
-   A = D - C = vector from R line to X0
-   B = R0 cross A = vector perp to A in plane of rotation
+   C = (D dot R0) R0 = projection of D onto R, i.e. Dparallel
+   A = D - C = vector from R line to X0, i.e. Dperp
+   B = R0 cross A = vector perp to A in plane of rotation, same len as A
    A,B define plane of circular rotation around R line
-   x,y,z = P + C + A cos(w*dt) + B sin(w*dt)
+   new x,y,z = P + C + A cos(angle) + B sin(angle)
 ------------------------------------------------------------------------- */
 
 void Region::rotate(double &x, double &y, double &z, double angle)
@@ -260,13 +259,13 @@ void Region::rotate(double &x, double &y, double &z, double angle)
 
   double sine = sin(angle);
   double cosine = cos(angle);
-  double x0dotr = x*runit[0] + y*runit[1] + z*runit[2];
-  c[0] = x0dotr * runit[0];
-  c[1] = x0dotr * runit[1];
-  c[2] = x0dotr * runit[2];
   d[0] = x - point[0];
   d[1] = y - point[1];
   d[2] = z - point[2];
+  double x0dotr = d[0]*runit[0] + d[1]*runit[1] + d[2]*runit[2];
+  c[0] = x0dotr * runit[0];
+  c[1] = x0dotr * runit[1];
+  c[2] = x0dotr * runit[2];
   a[0] = d[0] - c[0];
   a[1] = d[1] - c[1];
   a[2] = d[2] - c[2];
-- 
GitLab


From 92821dfc40c2c325d03d8c68ad4b8f119f527349 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 14 Jan 2015 16:26:22 +0000
Subject: [PATCH 096/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12939
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/pair_hybrid.html | 2 +-
 doc/pair_hybrid.txt  | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/doc/pair_hybrid.html b/doc/pair_hybrid.html
index 25b8e9b6d2..ed45e4f686 100644
--- a/doc/pair_hybrid.html
+++ b/doc/pair_hybrid.html
@@ -106,7 +106,7 @@ simulation with 2 atom types.  Type 1 is Si, type 2 is C.  The
 following commands would model the Si atoms with Tersoff, the C atoms
 with Tersoff, and the cross-interactions with Lennard-Jones:
 </P>
-<PRE>pair_style hybrid lj/cut tersoff tersoff
+<PRE>pair_style hybrid lj/cut 2.5 tersoff tersoff
 pair_coeff * * tersoff 1 Si.tersoff Si NULL 
 pair_coeff * * tersoff 2 C.tersoff NULL C
 pair_coeff 1 2 lj/cut 1.0 1.5 
diff --git a/doc/pair_hybrid.txt b/doc/pair_hybrid.txt
index 685d84e646..89bc51af31 100644
--- a/doc/pair_hybrid.txt
+++ b/doc/pair_hybrid.txt
@@ -100,7 +100,7 @@ simulation with 2 atom types.  Type 1 is Si, type 2 is C.  The
 following commands would model the Si atoms with Tersoff, the C atoms
 with Tersoff, and the cross-interactions with Lennard-Jones:
 
-pair_style hybrid lj/cut tersoff tersoff
+pair_style hybrid lj/cut 2.5 tersoff tersoff
 pair_coeff * * tersoff 1 Si.tersoff Si NULL 
 pair_coeff * * tersoff 2 C.tersoff NULL C
 pair_coeff 1 2 lj/cut 1.0 1.5 :pre
-- 
GitLab


From 82adc45331a20cdf5a006fc05287e922b17a01e1 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 14 Jan 2015 16:34:13 +0000
Subject: [PATCH 097/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12940
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/compute_fep.html | 21 +++++++++++++--------
 doc/compute_fep.txt  | 19 ++++++++++++-------
 2 files changed, 25 insertions(+), 15 deletions(-)

diff --git a/doc/compute_fep.html b/doc/compute_fep.html
index cd04412b77..a64dea3927 100644
--- a/doc/compute_fep.html
+++ b/doc/compute_fep.html
@@ -83,8 +83,8 @@ energy. Therefore, this compute can apply perturbations to interaction
 parameters that are not directly proportional to the potential energy
 (e.g. &sigma; in Lennard-Jones potentials).
 </P>
-<P>This command can be combined with <A HREF = "fix_adapt_fep.html">fix adapt/fep</A>
-to perform multistage free-energy perturbation calculations along
+<P>This command can be combined with <A HREF = "fix_adapt.html">fix adapt</A> to
+perform multistage free-energy perturbation calculations along
 stepwise alchemical transformations during a simulation run:
 </P>
 <CENTER><IMG SRC = "Eqs/compute_fep_fep.jpg">
@@ -96,9 +96,9 @@ perturbation method using a very small &delta;:
 </P>
 <CENTER><IMG SRC = "Eqs/compute_fep_fdti.jpg">
 </CENTER>
-<P>where <I>w</I><sub>i</sub> are weights of a numerical quadrature. The <A HREF = "fix_adapt_fep.html">fix
-adapt/fep</A> command can be used to define the stages
-of &lambda; at which the derivative is calculated and averaged.
+<P>where <I>w</I><sub>i</sub> are weights of a numerical quadrature. The <A HREF = "fix_adapt.html">fix
+adapt</A> command can be used to define the stages of
+&lambda; at which the derivative is calculated and averaged.
 </P>
 <P>The compute fep calculates the exponential Boltzmann term and also the
 potential energy difference <I>U</I><sub>1</sub>-<I>U</I><sub>0</sub>. By
@@ -148,9 +148,14 @@ the meaning of these parameters:
 <TR><TD ><A HREF = "pair_lj.html">lj/cut</A></TD><TD > epsilon,sigma</TD><TD > type pairs</TD></TR>
 <TR><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut</A></TD><TD > epsilon,sigma</TD><TD > type pairs</TD></TR>
 <TR><TD ><A HREF = "pair_lj.html">lj/cut/coul/long</A></TD><TD > epsilon,sigma</TD><TD > type pairs</TD></TR>
-<TR><TD ><A HREF = "pair_lj_soft_coul_soft.html">lj/soft/coul/soft</A></TD><TD > epsilon,sigma,lambda</TD><TD > type pairs</TD></TR>
-<TR><TD ><A HREF = "pair_lj_soft_coul_soft.html">lj/soft</A></TD><TD > epsilon,sigma,lambda</TD><TD > type pairs</TD></TR>
-<TR><TD ><A HREF = "pair_lj_soft_coul_soft.html">coul/soft</A></TD><TD > lambda</TD><TD > type pairs</TD></TR>
+<TR><TD ><A HREF = "pair_lj_soft.html">lj/cut/soft</A></TD><TD > epsilon,sigma,lambda</TD><TD > type pairs</TD></TR>
+<TR><TD ><A HREF = "pair_lj_soft.html">coul/cut/soft</A></TD><TD > lambda</TD><TD > type pairs</TD></TR>
+<TR><TD ><A HREF = "pair_lj_soft.html">coul/long/soft</A></TD><TD > lambda</TD><TD > type pairs</TD></TR>
+<TR><TD ><A HREF = "pair_lj_soft.html">lj/cut/coul/cut/soft</A></TD><TD > epsilon,sigma,lambda</TD><TD > type pairs</TD></TR>
+<TR><TD ><A HREF = "pair_lj_soft.html">lj/cut/coul/long/soft</A></TD><TD > epsilon,sigma,lambda</TD><TD > type pairs</TD></TR>
+<TR><TD ><A HREF = "pair_lj_soft.html">lj/cut/tip4p/long/soft</A></TD><TD > epsilon,sigma,lambda</TD><TD > type pairs</TD></TR>
+<TR><TD ><A HREF = "pair_lj_soft.html">tip4p/long/soft</A></TD><TD > lambda</TD><TD > type pairs</TD></TR>
+<TR><TD ><A HREF = "pair_lj_soft.html">lj/charmm/coul/long/soft</A></TD><TD > epsilon,sigma,lambda</TD><TD > type pairs</TD></TR>
 <TR><TD ><A HREF = "pair_born.html">born</A></TD><TD > a,b,c</TD><TD > type pairs</TD></TR>
 <TR><TD ><A HREF = "pair_buck.html">buck</A></TD><TD > a,c </TD><TD > type pairs 
 </TD></TR></TABLE></DIV>
diff --git a/doc/compute_fep.txt b/doc/compute_fep.txt
index 402935b630..7b759ba8e7 100644
--- a/doc/compute_fep.txt
+++ b/doc/compute_fep.txt
@@ -72,8 +72,8 @@ energy. Therefore, this compute can apply perturbations to interaction
 parameters that are not directly proportional to the potential energy
 (e.g. &sigma; in Lennard-Jones potentials).
 
-This command can be combined with "fix adapt/fep"_fix_adapt_fep.html
-to perform multistage free-energy perturbation calculations along
+This command can be combined with "fix adapt"_fix_adapt.html to
+perform multistage free-energy perturbation calculations along
 stepwise alchemical transformations during a simulation run:
 
 :c,image(Eqs/compute_fep_fep.jpg)
@@ -86,8 +86,8 @@ perturbation method using a very small &delta;:
 :c,image(Eqs/compute_fep_fdti.jpg)
 
 where {w}<sub>i</sub> are weights of a numerical quadrature. The "fix
-adapt/fep"_fix_adapt_fep.html command can be used to define the stages
-of &lambda; at which the derivative is calculated and averaged.
+adapt"_fix_adapt.html command can be used to define the stages of
+&lambda; at which the derivative is calculated and averaged.
 
 The compute fep calculates the exponential Boltzmann term and also the
 potential energy difference {U}<sub>1</sub>-{U}<sub>0</sub>. By
@@ -136,9 +136,14 @@ the meaning of these parameters:
 "lj/cut"_pair_lj.html: epsilon,sigma: type pairs:
 "lj/cut/coul/cut"_pair_lj.html: epsilon,sigma: type pairs:
 "lj/cut/coul/long"_pair_lj.html: epsilon,sigma: type pairs:
-"lj/soft/coul/soft"_pair_lj_soft_coul_soft.html: epsilon,sigma,lambda: type pairs:
-"lj/soft"_pair_lj_soft_coul_soft.html: epsilon,sigma,lambda: type pairs:
-"coul/soft"_pair_lj_soft_coul_soft.html: lambda: type pairs:
+"lj/cut/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
+"coul/cut/soft"_pair_lj_soft.html: lambda: type pairs:
+"coul/long/soft"_pair_lj_soft.html: lambda: type pairs:
+"lj/cut/coul/cut/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
+"lj/cut/coul/long/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
+"lj/cut/tip4p/long/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
+"tip4p/long/soft"_pair_lj_soft.html: lambda: type pairs:
+"lj/charmm/coul/long/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
 "born"_pair_born.html: a,b,c: type pairs:
 "buck"_pair_buck.html: a,c : type pairs :tb(c=3,s=:)
 
-- 
GitLab


From a630194311e5466629458c51e33f8a693004a089 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 15 Jan 2015 15:15:21 +0000
Subject: [PATCH 098/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12941
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/delete_atoms.cpp | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp
index a5f40c2ca1..eafcf4cfca 100644
--- a/src/delete_atoms.cpp
+++ b/src/delete_atoms.cpp
@@ -624,7 +624,8 @@ void DeleteAtoms::bondring(int nbuf, char *cbuf)
       while (m < n) {
         if (hash->find(dihedral_atom1[i][m]) != hash->end() ||
             hash->find(dihedral_atom2[i][m]) != hash->end() ||
-            hash->find(dihedral_atom3[i][m]) != hash->end()) {
+            hash->find(dihedral_atom3[i][m]) != hash->end() ||
+            hash->find(dihedral_atom4[i][m]) != hash->end()) {
           dihedral_type[i][m] = dihedral_type[i][n-1];
           dihedral_atom1[i][m] = dihedral_atom1[i][n-1];
           dihedral_atom2[i][m] = dihedral_atom2[i][n-1];
@@ -642,7 +643,8 @@ void DeleteAtoms::bondring(int nbuf, char *cbuf)
       while (m < n) {
         if (hash->find(improper_atom1[i][m]) != hash->end() ||
             hash->find(improper_atom2[i][m]) != hash->end() ||
-            hash->find(improper_atom3[i][m]) != hash->end()) {
+            hash->find(improper_atom3[i][m]) != hash->end() ||
+            hash->find(improper_atom4[i][m]) != hash->end()) {
           improper_type[i][m] = improper_type[i][n-1];
           improper_atom1[i][m] = improper_atom1[i][n-1];
           improper_atom2[i][m] = improper_atom2[i][n-1];
-- 
GitLab


From dd36721943448bdd93f8a544b7c8dbf7f9b3f085 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 15 Jan 2015 22:11:46 +0000
Subject: [PATCH 099/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12943
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-FEP/fix_adapt_fep.cpp | 20 ++++++++++++++++++++
 src/USER-FEP/fix_adapt_fep.h   |  3 +++
 src/fix_adapt.cpp              | 20 ++++++++++++++++++++
 src/fix_adapt.h                |  3 +++
 4 files changed, 46 insertions(+)

diff --git a/src/USER-FEP/fix_adapt_fep.cpp b/src/USER-FEP/fix_adapt_fep.cpp
index 793b7a3793..95294bc3cb 100644
--- a/src/USER-FEP/fix_adapt_fep.cpp
+++ b/src/USER-FEP/fix_adapt_fep.cpp
@@ -30,6 +30,7 @@
 #include "fix_store.h"
 #include "input.h"
 #include "variable.h"
+#include "respa.h"
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
@@ -383,6 +384,9 @@ void FixAdaptFEP::init()
     if (ifix < 0) error->all(FLERR,"Could not find fix adapt storage fix ID");
     fix_chg = (FixStore *) modify->fix[ifix];
   }
+
+  if (strstr(update->integrate_style,"respa"))
+    nlevels_respa = ((Respa *) update->integrate)->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -394,6 +398,14 @@ void FixAdaptFEP::setup_pre_force(int vflag)
 
 /* ---------------------------------------------------------------------- */
 
+void FixAdaptFEP::setup_pre_force_respa(int vflag, int ilevel)
+{
+  if (ilevel < nlevels_respa-1) return;
+  setup_pre_force(vflag);
+}
+
+/* ---------------------------------------------------------------------- */
+
 void FixAdaptFEP::pre_force(int vflag)
 {
   if (nevery == 0) return;
@@ -412,6 +424,14 @@ void FixAdaptFEP::pre_force(int vflag)
 
 /* ---------------------------------------------------------------------- */
 
+void FixAdaptFEP::pre_force_respa(int vflag, int ilevel)
+{
+  if (ilevel < nlevels_respa-1) return;
+  setup_pre_force(vflag);
+}
+
+/* ---------------------------------------------------------------------- */
+
 void FixAdaptFEP::post_run()
 {
   if (resetflag) restore_settings();
diff --git a/src/USER-FEP/fix_adapt_fep.h b/src/USER-FEP/fix_adapt_fep.h
index fae5071376..a535ba8c79 100644
--- a/src/USER-FEP/fix_adapt_fep.h
+++ b/src/USER-FEP/fix_adapt_fep.h
@@ -37,10 +37,13 @@ class FixAdaptFEP : public Fix {
   void setup_pre_force(int);
   void pre_force(int);
   void post_run();
+  void setup_pre_force_respa(int,int);
+  void pre_force_respa(int,int);
 
  private:
   int nadapt,resetflag,scaleflag,afterflag;
   int anypair;
+  int nlevels_respa;
   char *id_fix_diam,*id_fix_chg;
   class FixStore *fix_diam,*fix_chg;
 
diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp
index 35632610a0..701f8d9474 100644
--- a/src/fix_adapt.cpp
+++ b/src/fix_adapt.cpp
@@ -26,6 +26,7 @@
 #include "fix_store.h"
 #include "input.h"
 #include "variable.h"
+#include "respa.h"
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
@@ -368,6 +369,9 @@ void FixAdapt::init()
     if (ifix < 0) error->all(FLERR,"Could not find fix adapt storage fix ID");
     fix_chg = (FixStore *) modify->fix[ifix];
   }
+
+  if (strstr(update->integrate_style,"respa"))
+    nlevels_respa = ((Respa *) update->integrate)->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -379,6 +383,14 @@ void FixAdapt::setup_pre_force(int vflag)
 
 /* ---------------------------------------------------------------------- */
 
+void FixAdapt::setup_pre_force_respa(int vflag, int ilevel)
+{
+  if (ilevel < nlevels_respa-1) return;
+  setup_pre_force(vflag);
+}
+
+/* ---------------------------------------------------------------------- */
+
 void FixAdapt::pre_force(int vflag)
 {
   if (nevery == 0) return;
@@ -388,6 +400,14 @@ void FixAdapt::pre_force(int vflag)
 
 /* ---------------------------------------------------------------------- */
 
+void FixAdapt::pre_force_respa(int vflag, int ilevel)
+{
+  if (ilevel < nlevels_respa-1) return;
+  setup_pre_force(vflag);
+}
+
+/* ---------------------------------------------------------------------- */
+
 void FixAdapt::post_run()
 {
   if (resetflag) restore_settings();
diff --git a/src/fix_adapt.h b/src/fix_adapt.h
index ef187424ea..4ec88ca4e1 100644
--- a/src/fix_adapt.h
+++ b/src/fix_adapt.h
@@ -37,10 +37,13 @@ class FixAdapt : public Fix {
   void setup_pre_force(int);
   void pre_force(int);
   void post_run();
+  void setup_pre_force_respa(int,int);
+  void pre_force_respa(int,int);
 
  private:
   int nadapt,resetflag,scaleflag;
   int anypair;
+  int nlevels_respa;
   char *id_fix_diam,*id_fix_chg;
   class FixStore *fix_diam,*fix_chg;
 
-- 
GitLab


From bed966d556e0e7bad4a9e40618a355335b3087fc Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 16 Jan 2015 16:09:27 +0000
Subject: [PATCH 100/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12944
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/fix_adapt.html       | 12 +++++++++++-
 doc/fix_adapt.txt        | 12 +++++++++++-
 doc/fix_adapt_fep.html   | 12 +++++++++++-
 doc/fix_adapt_fep.txt    | 12 +++++++++++-
 doc/fix_ave_spatial.html |  4 ++--
 doc/fix_ave_spatial.txt  |  4 ++--
 doc/minimize.html        | 24 ++++++++++++++++++++++--
 doc/minimize.txt         | 22 +++++++++++++++++++++-
 8 files changed, 91 insertions(+), 11 deletions(-)

diff --git a/doc/fix_adapt.html b/doc/fix_adapt.html
index 52a01fae6c..97142b263f 100644
--- a/doc/fix_adapt.html
+++ b/doc/fix_adapt.html
@@ -234,6 +234,12 @@ over the course of a 1000-step simulation:
 <PRE>variable size equal ramp(1.0,0.1)
 fix 1 center adapt 10 atom diameter v_size 
 </PRE>
+<P>When the <A HREF = "run_style.html">run style</A> is <I>respa</I>, this fix changes
+parameters only on the outer loop (largest) timesteps, which means
+that the frequency parameter <I>N</I> has to be commensurate with the step
+numbers for those outer steps. Otherwise invocation will be less
+frequent than expected.
+</P>
 <HR>
 
 <P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
@@ -246,7 +252,11 @@ commands</A>.  No parameter of this fix can
 be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
 This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
 </P>
-<P><B>Restrictions:</B> none
+<P><B>Restrictions:</B>
+</P>
+<P>When the <A HREF = "run_style.html">run style</A> is <I>respa</I>, this fix is only
+invoked on outer loop time steps that are also commensurate with
+the frequency parameter <I>N</I>.
 </P>
 <P><B>Related commands:</B>
 </P>
diff --git a/doc/fix_adapt.txt b/doc/fix_adapt.txt
index 11b34e79ee..03ebd4f894 100644
--- a/doc/fix_adapt.txt
+++ b/doc/fix_adapt.txt
@@ -220,6 +220,12 @@ over the course of a 1000-step simulation:
 variable size equal ramp(1.0,0.1)
 fix 1 center adapt 10 atom diameter v_size :pre
 
+When the "run style"_run_style.html is {respa}, this fix changes
+parameters only on the outer loop (largest) timesteps, which means
+that the frequency parameter {N} has to be commensurate with the step
+numbers for those outer steps. Otherwise invocation will be less
+frequent than expected.
+
 :line
 
 [Restart, fix_modify, output, run start/stop, minimize info:]
@@ -232,7 +238,11 @@ commands"_Section_howto.html#howto_15.  No parameter of this fix can
 be used with the {start/stop} keywords of the "run"_run.html command.
 This fix is not invoked during "energy minimization"_minimize.html.
 
-[Restrictions:] none
+[Restrictions:]
+
+When the "run style"_run_style.html is {respa}, this fix is only
+invoked on outer loop time steps that are also commensurate with
+the frequency parameter {N}.
 
 [Related commands:]
 
diff --git a/doc/fix_adapt_fep.html b/doc/fix_adapt_fep.html
index ffc2d9a8d1..ad958d2448 100644
--- a/doc/fix_adapt_fep.html
+++ b/doc/fix_adapt_fep.html
@@ -246,6 +246,12 @@ over the course of a 1000-step simulation:
 <PRE>variable size equal ramp(1.0,0.1)
 fix 1 center adapt 10 atom diameter * v_size 
 </PRE>
+<P>When the <A HREF = "run_style.html">run style</A> is <I>respa</I>, this fix changes
+parameters only on the outer loop (largest) timesteps, which means
+that the frequency parameter <I>N</I> has to be commensurate with the step
+numbers for those outer steps. Otherwise invocation will be less
+frequent than expected.
+</P>
 <HR>
 
 <P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
@@ -258,7 +264,11 @@ commands</A>.  No parameter of this fix can
 be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
 This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
 </P>
-<P><B>Restrictions:</B> none
+<P><B>Restrictions:</B>
+</P>
+<P>When the <A HREF = "run_style.html">run style</A> is <I>respa</I>, this fix is only
+invoked on outer loop time steps that are also commensurate with
+the frequency parameter <I>N</I>.
 </P>
 <P><B>Related commands:</B>
 </P>
diff --git a/doc/fix_adapt_fep.txt b/doc/fix_adapt_fep.txt
index db795ef853..1582ea1aca 100644
--- a/doc/fix_adapt_fep.txt
+++ b/doc/fix_adapt_fep.txt
@@ -232,6 +232,12 @@ over the course of a 1000-step simulation:
 variable size equal ramp(1.0,0.1)
 fix 1 center adapt 10 atom diameter * v_size :pre
 
+When the "run style"_run_style.html is {respa}, this fix changes
+parameters only on the outer loop (largest) timesteps, which means
+that the frequency parameter {N} has to be commensurate with the step
+numbers for those outer steps. Otherwise invocation will be less
+frequent than expected.
+
 :line
 
 [Restart, fix_modify, output, run start/stop, minimize info:]
@@ -244,7 +250,11 @@ commands"_Section_howto.html#howto_15.  No parameter of this fix can
 be used with the {start/stop} keywords of the "run"_run.html command.
 This fix is not invoked during "energy minimization"_minimize.html.
 
-[Restrictions:] none
+[Restrictions:]
+
+When the "run style"_run_style.html is {respa}, this fix is only
+invoked on outer loop time steps that are also commensurate with
+the frequency parameter {N}.
 
 [Related commands:]
 
diff --git a/doc/fix_ave_spatial.html b/doc/fix_ave_spatial.html
index 7fa779cb30..eef4ea7fa1 100644
--- a/doc/fix_ave_spatial.html
+++ b/doc/fix_ave_spatial.html
@@ -93,8 +93,8 @@ commands</A> such as <A HREF = "thermo_style.html">thermo_style
 custom</A>, and can also be written to a file.
 </P>
 <P>The group specified with the command means only atoms within the group
-contribute to bin averages.  If the <I>region</I> keyword is used, the
-atom must be in both the group and the specified geometric
+contribute to bin averages.  If the <I>region</I> keyword is used, the atom
+must be in both the specified group and the specified geometric
 <A HREF = "region.html">region</A> in order to contribute to bin averages.
 </P>
 <P>Each listed value can be an atom attribute (position, velocity, force
diff --git a/doc/fix_ave_spatial.txt b/doc/fix_ave_spatial.txt
index 34ece7e039..9737302122 100644
--- a/doc/fix_ave_spatial.txt
+++ b/doc/fix_ave_spatial.txt
@@ -78,8 +78,8 @@ commands"_Section_howto.html#howto_15 such as "thermo_style
 custom"_thermo_style.html, and can also be written to a file.
 
 The group specified with the command means only atoms within the group
-contribute to bin averages.  If the {region} keyword is used, the
-atom must be in both the group and the specified geometric
+contribute to bin averages.  If the {region} keyword is used, the atom
+must be in both the specified group and the specified geometric
 "region"_region.html in order to contribute to bin averages.
 
 Each listed value can be an atom attribute (position, velocity, force
diff --git a/doc/minimize.html b/doc/minimize.html
index 98ad208044..16f8be7b46 100644
--- a/doc/minimize.html
+++ b/doc/minimize.html
@@ -50,6 +50,11 @@ slowly drains all kinetic energy from the system.  The <A HREF = "pair_soft.html
 soft</A> potential can be used to un-overlap atoms while
 running dynamics.
 </P>
+<P>Note that you can minimize some atoms in the system while holding the
+coordiates of other atoms fixed by applying <A HREF = "fix_setforce.html">fix
+setforce</A> to the other atoms.  See a fuller
+discussion of using fixes while minimizing below.
+</P>
 <P>The <A HREF = "min_style.html">minimization styles</A> <I>cg</I>, <I>sd</I>, and <I>hftn</I>
 involves an outer iteration loop which sets the search direction along
 which atom coordinates are changed.  An inner iteration is then
@@ -211,8 +216,23 @@ during the minimization.
 </P>
 <P>Only a few other fixes (typically those that apply force constraints)
 are invoked during minimization.  See the doc pages for individual
-<A HREF = "fix.html">fix</A> commands to see which ones are relevant.
-</P>
+<A HREF = "fix.html">fix</A> commands to see which ones are relevant.  Current
+examples of fixes that can be used include:
+</P>
+<UL><LI><A HREF = "fix_addforce.html">fix addforce</A>
+<LI><A HREF = "fix_addtorque.html">fix addtorque</A>
+<LI><A HREF = "fix_efield.html">fix efield</A>
+<LI><A HREF = "fix_enforce2d.html">fix enforce2d</A>
+<LI><A HREF = "fix_indent.html">fix indent</A>
+<LI><A HREF = "fix_lineforce.html">fix lineforce</A>
+<LI><A HREF = "fix_planeforce.html">fix planeforce</A>
+<LI><A HREF = "fix_setforce.html">fix setforce</A>
+<LI><A HREF = "fix_spring.html">fix spring</A>
+<LI><A HREF = "fix_spring_self.html">fix spring/self</A>
+<LI><A HREF = "fix_viscous.html">fix viscous</A>
+<LI><A HREF = "fix_wall.html">fix wall</A>
+<LI><A HREF = "fix_wall_region.html">fix wall/region</A> 
+</UL>
 <P>IMPORTANT NOTE: Some fixes which are invoked during minimization have
 an associated potential energy.  For that energy to be included in the
 total potential energy of the system (the quantity being minimized),
diff --git a/doc/minimize.txt b/doc/minimize.txt
index b47cd03daf..3fd2972ea5 100644
--- a/doc/minimize.txt
+++ b/doc/minimize.txt
@@ -47,6 +47,11 @@ slowly drains all kinetic energy from the system.  The "pair_style
 soft"_pair_soft.html potential can be used to un-overlap atoms while
 running dynamics.
 
+Note that you can minimize some atoms in the system while holding the
+coordiates of other atoms fixed by applying "fix
+setforce"_fix_setforce.html to the other atoms.  See a fuller
+discussion of using fixes while minimizing below.
+
 The "minimization styles"_min_style.html {cg}, {sd}, and {hftn}
 involves an outer iteration loop which sets the search direction along
 which atom coordinates are changed.  An inner iteration is then
@@ -208,7 +213,22 @@ during the minimization.
 
 Only a few other fixes (typically those that apply force constraints)
 are invoked during minimization.  See the doc pages for individual
-"fix"_fix.html commands to see which ones are relevant.
+"fix"_fix.html commands to see which ones are relevant.  Current
+examples of fixes that can be used include:
+
+"fix addforce"_fix_addforce.html
+"fix addtorque"_fix_addtorque.html
+"fix efield"_fix_efield.html
+"fix enforce2d"_fix_enforce2d.html
+"fix indent"_fix_indent.html
+"fix lineforce"_fix_lineforce.html
+"fix planeforce"_fix_planeforce.html
+"fix setforce"_fix_setforce.html
+"fix spring"_fix_spring.html
+"fix spring/self"_fix_spring_self.html
+"fix viscous"_fix_viscous.html
+"fix wall"_fix_wall.html
+"fix wall/region"_fix_wall_region.html :ul
 
 IMPORTANT NOTE: Some fixes which are invoked during minimization have
 an associated potential energy.  For that energy to be included in the
-- 
GitLab


From cd870f61dd4a737dc4bac56534f1681f852a8aaf Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Sat, 17 Jan 2015 00:48:58 +0000
Subject: [PATCH 101/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12945
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/compute_displace_atom.html | 6 +++---
 doc/compute_displace_atom.txt  | 6 +++---
 doc/compute_msd.html           | 8 ++++----
 doc/compute_msd.txt            | 8 ++++----
 doc/compute_vacf.html          | 6 +++---
 doc/compute_vacf.txt           | 6 +++---
 6 files changed, 20 insertions(+), 20 deletions(-)

diff --git a/doc/compute_displace_atom.html b/doc/compute_displace_atom.html
index 22a1881246..3d928b6a8d 100644
--- a/doc/compute_displace_atom.html
+++ b/doc/compute_displace_atom.html
@@ -56,9 +56,9 @@ containing coordinates of the atoms in the bodies.
 <P>IMPORTANT NOTE: If you want the quantities calculated by this compute
 to be continuous when running from a <A HREF = "read_restart.html">restart file</A>,
 then you should use the same ID for this compute, as in the original
-run.  This is so that the created fix will also have the same ID, and
-thus be initialized correctly with atom coordinates from the restart
-file.
+run.  This is so that the fix this compute creates to store per-atom
+quantities will also have the same ID, and thus be initialized
+correctly with time=0 atom coordinates from the restart file.
 </P>
 <P><B>Output info:</B>
 </P>
diff --git a/doc/compute_displace_atom.txt b/doc/compute_displace_atom.txt
index 70c2244ac0..228eb1ce9c 100644
--- a/doc/compute_displace_atom.txt
+++ b/doc/compute_displace_atom.txt
@@ -53,9 +53,9 @@ containing coordinates of the atoms in the bodies.
 IMPORTANT NOTE: If you want the quantities calculated by this compute
 to be continuous when running from a "restart file"_read_restart.html,
 then you should use the same ID for this compute, as in the original
-run.  This is so that the created fix will also have the same ID, and
-thus be initialized correctly with atom coordinates from the restart
-file.
+run.  This is so that the fix this compute creates to store per-atom
+quantities will also have the same ID, and thus be initialized
+correctly with time=0 atom coordinates from the restart file.
 
 [Output info:]
 
diff --git a/doc/compute_msd.html b/doc/compute_msd.html
index 1ed7b6728d..7c67012f3e 100644
--- a/doc/compute_msd.html
+++ b/doc/compute_msd.html
@@ -54,7 +54,7 @@ the compute command was issued.  The value of the displacement will be
 0.0 for atoms not in the specified compute group.
 </P>
 <P>If the <I>com</I> option is set to <I>yes</I> then the effect of any drift in
-the center-of-mass of the group of atoms is subtracted out before the
+the center-of-mass of the group of atoms is subtracted out before xhe
 displacment of each atom is calcluated.
 </P>
 <P>IMPORTANT NOTE: Initial coordinates are stored in "unwrapped" form, by
@@ -76,9 +76,9 @@ coordinates of the atoms in the bodies.
 <P>IMPORTANT NOTE: If you want the quantities calculated by this compute
 to be continuous when running from a <A HREF = "read_restart.html">restart file</A>,
 then you should use the same ID for this compute, as in the original
-run.  This is so that the created fix will also have the same ID, and
-thus be initialized correctly with atom coordinates from the restart
-file.
+run.  This is so that the fix this compute creates to store per-atom
+quantities will also have the same ID, and thus be initialized
+correctly with time=0 atom coordinates from the restart file.
 </P>
 <P><B>Output info:</B>
 </P>
diff --git a/doc/compute_msd.txt b/doc/compute_msd.txt
index 05b4e710e9..6f2b9d0f74 100644
--- a/doc/compute_msd.txt
+++ b/doc/compute_msd.txt
@@ -46,7 +46,7 @@ the compute command was issued.  The value of the displacement will be
 0.0 for atoms not in the specified compute group.
 
 If the {com} option is set to {yes} then the effect of any drift in
-the center-of-mass of the group of atoms is subtracted out before the
+the center-of-mass of the group of atoms is subtracted out before xhe
 displacment of each atom is calcluated.
 
 IMPORTANT NOTE: Initial coordinates are stored in "unwrapped" form, by
@@ -68,9 +68,9 @@ coordinates of the atoms in the bodies.
 IMPORTANT NOTE: If you want the quantities calculated by this compute
 to be continuous when running from a "restart file"_read_restart.html,
 then you should use the same ID for this compute, as in the original
-run.  This is so that the created fix will also have the same ID, and
-thus be initialized correctly with atom coordinates from the restart
-file.
+run.  This is so that the fix this compute creates to store per-atom
+quantities will also have the same ID, and thus be initialized
+correctly with time=0 atom coordinates from the restart file.
 
 [Output info:]
 
diff --git a/doc/compute_vacf.html b/doc/compute_vacf.html
index be1fac7cf0..12a3411eec 100644
--- a/doc/compute_vacf.html
+++ b/doc/compute_vacf.html
@@ -50,9 +50,9 @@ thermo_style    custom step v_diff
 <P>IMPORTANT NOTE: If you want the quantities calculated by this compute
 to be continuous when running from a <A HREF = "read_restart.html">restart file</A>,
 then you should use the same ID for this compute, as in the original
-run.  This is so that the created fix will also have the same ID, and
-thus be initialized correctly with atom velocities from the restart
-file.
+run.  This is so that the fix this compute creates to store per-atom
+quantities will also have the same ID, and thus be initialized
+correctly with time=0 atom velocities from the restart file.
 </P>
 <P><B>Output info:</B>
 </P>
diff --git a/doc/compute_vacf.txt b/doc/compute_vacf.txt
index 31b288d967..e8563b77db 100644
--- a/doc/compute_vacf.txt
+++ b/doc/compute_vacf.txt
@@ -47,9 +47,9 @@ thermo_style    custom step v_diff :pre
 IMPORTANT NOTE: If you want the quantities calculated by this compute
 to be continuous when running from a "restart file"_read_restart.html,
 then you should use the same ID for this compute, as in the original
-run.  This is so that the created fix will also have the same ID, and
-thus be initialized correctly with atom velocities from the restart
-file.
+run.  This is so that the fix this compute creates to store per-atom
+quantities will also have the same ID, and thus be initialized
+correctly with time=0 atom velocities from the restart file.
 
 [Output info:]
 
-- 
GitLab


From 7f94deb3dbbb2f298f285419d4a5dd34bf575175 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 19 Jan 2015 19:01:50 +0000
Subject: [PATCH 102/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12946
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/fix_adapt.html     | 13 +++----------
 doc/fix_adapt.txt      | 13 +++----------
 doc/fix_adapt_fep.html | 14 +++++---------
 doc/fix_adapt_fep.txt  | 14 +++++---------
 doc/fix_move.html      |  6 +++---
 doc/fix_move.txt       |  6 +++---
 6 files changed, 22 insertions(+), 44 deletions(-)

diff --git a/doc/fix_adapt.html b/doc/fix_adapt.html
index 97142b263f..d97e78eb7f 100644
--- a/doc/fix_adapt.html
+++ b/doc/fix_adapt.html
@@ -234,12 +234,6 @@ over the course of a 1000-step simulation:
 <PRE>variable size equal ramp(1.0,0.1)
 fix 1 center adapt 10 atom diameter v_size 
 </PRE>
-<P>When the <A HREF = "run_style.html">run style</A> is <I>respa</I>, this fix changes
-parameters only on the outer loop (largest) timesteps, which means
-that the frequency parameter <I>N</I> has to be commensurate with the step
-numbers for those outer steps. Otherwise invocation will be less
-frequent than expected.
-</P>
 <HR>
 
 <P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
@@ -252,11 +246,10 @@ commands</A>.  No parameter of this fix can
 be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
 This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
 </P>
-<P><B>Restrictions:</B>
+<P>For <A HREF = "run_style.html">rRESPA time integration</A>, this fix changes
+parameters on the outermost rRESPA level.
 </P>
-<P>When the <A HREF = "run_style.html">run style</A> is <I>respa</I>, this fix is only
-invoked on outer loop time steps that are also commensurate with
-the frequency parameter <I>N</I>.
+<P><B>Restrictions:</B> none
 </P>
 <P><B>Related commands:</B>
 </P>
diff --git a/doc/fix_adapt.txt b/doc/fix_adapt.txt
index 03ebd4f894..d6a6d1fe4a 100644
--- a/doc/fix_adapt.txt
+++ b/doc/fix_adapt.txt
@@ -220,12 +220,6 @@ over the course of a 1000-step simulation:
 variable size equal ramp(1.0,0.1)
 fix 1 center adapt 10 atom diameter v_size :pre
 
-When the "run style"_run_style.html is {respa}, this fix changes
-parameters only on the outer loop (largest) timesteps, which means
-that the frequency parameter {N} has to be commensurate with the step
-numbers for those outer steps. Otherwise invocation will be less
-frequent than expected.
-
 :line
 
 [Restart, fix_modify, output, run start/stop, minimize info:]
@@ -238,11 +232,10 @@ commands"_Section_howto.html#howto_15.  No parameter of this fix can
 be used with the {start/stop} keywords of the "run"_run.html command.
 This fix is not invoked during "energy minimization"_minimize.html.
 
-[Restrictions:]
+For "rRESPA time integration"_run_style.html, this fix changes
+parameters on the outermost rRESPA level.
 
-When the "run style"_run_style.html is {respa}, this fix is only
-invoked on outer loop time steps that are also commensurate with
-the frequency parameter {N}.
+[Restrictions:] none
 
 [Related commands:]
 
diff --git a/doc/fix_adapt_fep.html b/doc/fix_adapt_fep.html
index ad958d2448..95528260f6 100644
--- a/doc/fix_adapt_fep.html
+++ b/doc/fix_adapt_fep.html
@@ -247,10 +247,10 @@ over the course of a 1000-step simulation:
 fix 1 center adapt 10 atom diameter * v_size 
 </PRE>
 <P>When the <A HREF = "run_style.html">run style</A> is <I>respa</I>, this fix changes
-parameters only on the outer loop (largest) timesteps, which means
-that the frequency parameter <I>N</I> has to be commensurate with the step
-numbers for those outer steps. Otherwise invocation will be less
-frequent than expected.
+parameters only on the outer loop (largest) timesteps.
+</P>
+<P>For <A HREF = "run_style.html">rRESPA time integration</A>, this fix changes
+parameters on the outermost rRESPA level.
 </P>
 <HR>
 
@@ -264,11 +264,7 @@ commands</A>.  No parameter of this fix can
 be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
 This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
 </P>
-<P><B>Restrictions:</B>
-</P>
-<P>When the <A HREF = "run_style.html">run style</A> is <I>respa</I>, this fix is only
-invoked on outer loop time steps that are also commensurate with
-the frequency parameter <I>N</I>.
+<P><B>Restrictions:</B> none
 </P>
 <P><B>Related commands:</B>
 </P>
diff --git a/doc/fix_adapt_fep.txt b/doc/fix_adapt_fep.txt
index 1582ea1aca..c4e977402f 100644
--- a/doc/fix_adapt_fep.txt
+++ b/doc/fix_adapt_fep.txt
@@ -233,10 +233,10 @@ variable size equal ramp(1.0,0.1)
 fix 1 center adapt 10 atom diameter * v_size :pre
 
 When the "run style"_run_style.html is {respa}, this fix changes
-parameters only on the outer loop (largest) timesteps, which means
-that the frequency parameter {N} has to be commensurate with the step
-numbers for those outer steps. Otherwise invocation will be less
-frequent than expected.
+parameters only on the outer loop (largest) timesteps.
+
+For "rRESPA time integration"_run_style.html, this fix changes
+parameters on the outermost rRESPA level.
 
 :line
 
@@ -250,11 +250,7 @@ commands"_Section_howto.html#howto_15.  No parameter of this fix can
 be used with the {start/stop} keywords of the "run"_run.html command.
 This fix is not invoked during "energy minimization"_minimize.html.
 
-[Restrictions:]
-
-When the "run style"_run_style.html is {respa}, this fix is only
-invoked on outer loop time steps that are also commensurate with
-the frequency parameter {N}.
+[Restrictions:] none
 
 [Related commands:]
 
diff --git a/doc/fix_move.html b/doc/fix_move.html
index affbaa285a..099f269c8d 100644
--- a/doc/fix_move.html
+++ b/doc/fix_move.html
@@ -189,9 +189,6 @@ been previously used to define the lattice spacing.  Each of these 3
 quantities may be dependent on the x,y,z dimension, since the lattice
 spacings can be different in x,y,z.
 </P>
-<P>For <A HREF = "run_style.html">rRESPA time integration</A>, this fix adjusts the
-position and velocity of atoms on the outermost rRESPA level.
-</P>
 <HR>
 
 <P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
@@ -221,6 +218,9 @@ timestep.
 the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
 minimization</A>.
 </P>
+<P>For <A HREF = "run_style.html">rRESPA time integration</A>, this fix adjusts the
+position and velocity of atoms on the outermost rRESPA level.
+</P>
 <P><B>Restrictions:</B> none
 </P>
 <P><B>Related commands:</B>
diff --git a/doc/fix_move.txt b/doc/fix_move.txt
index ba2c63b7e0..890f227d8b 100644
--- a/doc/fix_move.txt
+++ b/doc/fix_move.txt
@@ -180,9 +180,6 @@ been previously used to define the lattice spacing.  Each of these 3
 quantities may be dependent on the x,y,z dimension, since the lattice
 spacings can be different in x,y,z.
 
-For "rRESPA time integration"_run_style.html, this fix adjusts the
-position and velocity of atoms on the outermost rRESPA level.
-
 :line
 
 [Restart, fix_modify, output, run start/stop, minimize info:]
@@ -212,6 +209,9 @@ No parameter of this fix can be used with the {start/stop} keywords of
 the "run"_run.html command.  This fix is not invoked during "energy
 minimization"_minimize.html.
 
+For "rRESPA time integration"_run_style.html, this fix adjusts the
+position and velocity of atoms on the outermost rRESPA level.
+
 [Restrictions:] none
 
 [Related commands:]
-- 
GitLab


From c377d599d0df8552d784eda2bfda43c75e56a366 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 19 Jan 2015 19:02:46 +0000
Subject: [PATCH 103/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12947
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-FEP/fix_adapt_fep.cpp | 5 +++--
 src/USER-FEP/fix_adapt_fep.h   | 2 +-
 src/fix_adapt.cpp              | 5 +++--
 src/fix_adapt.h                | 2 +-
 4 files changed, 8 insertions(+), 6 deletions(-)

diff --git a/src/USER-FEP/fix_adapt_fep.cpp b/src/USER-FEP/fix_adapt_fep.cpp
index 95294bc3cb..ffd7a6d99a 100644
--- a/src/USER-FEP/fix_adapt_fep.cpp
+++ b/src/USER-FEP/fix_adapt_fep.cpp
@@ -211,6 +211,7 @@ int FixAdaptFEP::setmask()
   int mask = 0;
   mask |= PRE_FORCE;
   mask |= POST_RUN;
+  mask |= PRE_FORCE_RESPA;
   return mask;
 }
 
@@ -424,10 +425,10 @@ void FixAdaptFEP::pre_force(int vflag)
 
 /* ---------------------------------------------------------------------- */
 
-void FixAdaptFEP::pre_force_respa(int vflag, int ilevel)
+void FixAdaptFEP::pre_force_respa(int vflag, int ilevel, int)
 {
   if (ilevel < nlevels_respa-1) return;
-  setup_pre_force(vflag);
+  pre_force(vflag);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/USER-FEP/fix_adapt_fep.h b/src/USER-FEP/fix_adapt_fep.h
index a535ba8c79..5d729b74d4 100644
--- a/src/USER-FEP/fix_adapt_fep.h
+++ b/src/USER-FEP/fix_adapt_fep.h
@@ -38,7 +38,7 @@ class FixAdaptFEP : public Fix {
   void pre_force(int);
   void post_run();
   void setup_pre_force_respa(int,int);
-  void pre_force_respa(int,int);
+  void pre_force_respa(int,int,int);
 
  private:
   int nadapt,resetflag,scaleflag,afterflag;
diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp
index 701f8d9474..f12f644de8 100644
--- a/src/fix_adapt.cpp
+++ b/src/fix_adapt.cpp
@@ -192,6 +192,7 @@ int FixAdapt::setmask()
   int mask = 0;
   mask |= PRE_FORCE;
   mask |= POST_RUN;
+  mask |= PRE_FORCE_RESPA;
   return mask;
 }
 
@@ -400,10 +401,10 @@ void FixAdapt::pre_force(int vflag)
 
 /* ---------------------------------------------------------------------- */
 
-void FixAdapt::pre_force_respa(int vflag, int ilevel)
+void FixAdapt::pre_force_respa(int vflag, int ilevel, int)
 {
   if (ilevel < nlevels_respa-1) return;
-  setup_pre_force(vflag);
+  pre_force(vflag);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/fix_adapt.h b/src/fix_adapt.h
index 4ec88ca4e1..6fcc33ad62 100644
--- a/src/fix_adapt.h
+++ b/src/fix_adapt.h
@@ -38,7 +38,7 @@ class FixAdapt : public Fix {
   void pre_force(int);
   void post_run();
   void setup_pre_force_respa(int,int);
-  void pre_force_respa(int,int);
+  void pre_force_respa(int,int,int);
 
  private:
   int nadapt,resetflag,scaleflag;
-- 
GitLab


From c91903505083a75421f24427a8e72809e5d2666b Mon Sep 17 00:00:00 2001
From: pscrozi <pscrozi@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 19 Jan 2015 19:22:16 +0000
Subject: [PATCH 104/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12948
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MC/fix_atom_swap.cpp | 22 ++++++++++++++++++++++
 src/MC/fix_atom_swap.h   |  2 ++
 2 files changed, 24 insertions(+)

diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp
index 51c584c7c4..f64af0ac87 100644
--- a/src/MC/fix_atom_swap.cpp
+++ b/src/MC/fix_atom_swap.cpp
@@ -118,6 +118,7 @@ void FixAtomSwap::options(int narg, char **arg)
   if (narg < 0) error->all(FLERR,"Illegal fix atom/swap command");
 
   regionflag = 0; 
+  conserve_ke_flag = 1;
   iregion = -1; 
   
   int iarg = 0;
@@ -132,6 +133,12 @@ void FixAtomSwap::options(int narg, char **arg)
       strcpy(idregion,arg[iarg+1]);
       regionflag = 1;
       iarg += 2;
+    } else if (strcmp(arg[iarg],"ke") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix atom/swap command");
+      if (strcmp(arg[iarg+1],"no") == 0) conserve_ke_flag = 0;
+      else if (strcmp(arg[iarg+1],"yes") == 0) conserve_ke_flag = 1;
+      else error->all(FLERR,"Illegal fix atom/swap command");
+      iarg += 2;
     } else error->all(FLERR,"Illegal fix atom/swap command");
   }
 }
@@ -185,6 +192,9 @@ void FixAtomSwap::init()
     }
   }
   
+  sqrt_mass_ratio_ij = sqrt(atom->mass[atom_swap_itype]/atom->mass[atom_swap_jtype]);
+  sqrt_mass_ratio_ji = sqrt(atom->mass[atom_swap_jtype]/atom->mass[atom_swap_itype]);
+  
   // check to see if itype and jtype cutoffs are the same
   // if not, reneighboring will be needed between swaps
   
@@ -282,6 +292,18 @@ int FixAtomSwap::attempt_swap()
       exp(beta*(energy_before - energy_after))) {
     update_swap_atoms_list();
     energy_stored = energy_after;
+    if (conserve_ke_flag) {
+      if (i >= 0) {
+        atom->v[i][0] *= sqrt_mass_ratio_ij;
+        atom->v[i][1] *= sqrt_mass_ratio_ij;
+        atom->v[i][2] *= sqrt_mass_ratio_ij;
+      }
+      if (j >= 0) {
+        atom->v[j][0] *= sqrt_mass_ratio_ji;
+        atom->v[j][1] *= sqrt_mass_ratio_ji;
+        atom->v[j][2] *= sqrt_mass_ratio_ji;
+      }
+    }
     return 1;
   } else {
     if (i >= 0) {
diff --git a/src/MC/fix_atom_swap.h b/src/MC/fix_atom_swap.h
index 0884bec24c..913acef8e1 100644
--- a/src/MC/fix_atom_swap.h
+++ b/src/MC/fix_atom_swap.h
@@ -46,6 +46,7 @@ class FixAtomSwap : public Fix {
 
  private:
   int atom_swap_itype,atom_swap_jtype,nevery,seed;
+  int conserve_ke_flag;                   // yes = conserve ke, no = do not conserve ke
   int ncycles;
   int niswap,njswap;                      // # of swap atoms on all procs
   int niswap_local,njswap_local;          // # of swap atoms on this proc
@@ -63,6 +64,7 @@ class FixAtomSwap : public Fix {
   double beta;
   double qitype,qjtype;
   double energy_stored;
+  double sqrt_mass_ratio_ij,sqrt_mass_ratio_ji;
   int *local_swap_iatom_list;
   int *local_swap_jatom_list;
 
-- 
GitLab


From 3eab216a550ba0c4a70880056e11b729c7f8e943 Mon Sep 17 00:00:00 2001
From: pscrozi <pscrozi@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 19 Jan 2015 19:38:00 +0000
Subject: [PATCH 105/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12949
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/fix_atom_swap.html | 20 ++++++++++++++++----
 doc/fix_atom_swap.txt  | 18 +++++++++++++++---
 2 files changed, 31 insertions(+), 7 deletions(-)

diff --git a/doc/fix_atom_swap.html b/doc/fix_atom_swap.html
index a7f879bbc7..bb9d663305 100644
--- a/doc/fix_atom_swap.html
+++ b/doc/fix_atom_swap.html
@@ -33,16 +33,19 @@
 
 <LI>zero or more keyword/value pairs may be appended to args 
 
-<LI>keyword = <I>region</I> 
+<LI>keyword = <I>ke</I> or <I>region</I> 
 
-<PRE>  <I>region</I> value = region-ID
+<PRE>  <I>ke</I> value = <I>no</I> or <I>yes</I>
+    <I>no</I> = no conservation of kinetic energy after atom swaps
+    <I>yes</I> = kinetic energy is conserved after atom swaps
+  <I>region</I> value = region-ID
     region-ID = ID of region to use as a swap volume 
 </PRE>
 
 </UL>
 <P><B>Examples:</B>
 </P>
-<PRE>fix 2 all atom/swap 1 1 1 2 29494 300.0 
+<PRE>fix 2 all atom/swap 1 1 1 2 29494 300.0 ke no
 fix atom_swap_fix all atom/swap 100 1 5 6 12345 298.0 region my_swap_region 
 </PRE>
 <P><B>Description:</B>
@@ -66,6 +69,13 @@ simulation.  If a swap produces a poorly equilibrated system, a
 smaller-than-usual timestep size may be needed when running such a
 simulation.
 </P>
+<P>The <I>ke</I> keyword can be set to <I>no</I> to turn off kinetic energy 
+conservation for swaps. The default is <I>yes</I>, which means that swapped
+atoms have their velocities scaled by the ratio of the masses of the 
+swapped atom types. This ensures that the kinetic energy of each atom 
+is the same after the swap as it was before the swap, even though the 
+atom masses have changed.
+</P>
 <P>If the <I>region</I> keyword is not used, all atoms of <I>type_1</I> and
 <I>type_2</I> which are in the specified group are candidates for swapping.
 If the <I>region</I> keyword is used, swappable atoms must also be in the
@@ -172,6 +182,8 @@ LAMMPS</A> section for more info.
 <A HREF = "fix_evaporate.html">fix_evaporate</A>, <A HREF = "delete_atoms.html">delete_atoms</A>,
 <A HREF = "fix_gcmc.html">fix_gcmc</A>
 </P>
-<P><B>Default:</B> none
+<P><B>Default:</B>
+</P>
+<P>The option defaults are ke = yes.
 </P>
 </HTML>
diff --git a/doc/fix_atom_swap.txt b/doc/fix_atom_swap.txt
index 46e83a2be4..780f286657 100644
--- a/doc/fix_atom_swap.txt
+++ b/doc/fix_atom_swap.txt
@@ -21,14 +21,17 @@ type_2 = second atom type to swap :l
 seed = random # seed (positive integer) :l
 T = scaling temperature of the MC swaps (temperature units) :l
 zero or more keyword/value pairs may be appended to args :l
-keyword = {region} :l
+keyword = {ke} or {region} :l
+  {ke} value = {no} or {yes}
+    {no} = no conservation of kinetic energy after atom swaps
+    {yes} = kinetic energy is conserved after atom swaps
   {region} value = region-ID
     region-ID = ID of region to use as a swap volume :pre
 :ule
 
 [Examples:]
 
-fix 2 all atom/swap 1 1 1 2 29494 300.0 
+fix 2 all atom/swap 1 1 1 2 29494 300.0 ke no
 fix atom_swap_fix all atom/swap 100 1 5 6 12345 298.0 region my_swap_region :pre
 
 [Description:]
@@ -52,6 +55,13 @@ simulation.  If a swap produces a poorly equilibrated system, a
 smaller-than-usual timestep size may be needed when running such a
 simulation.
 
+The {ke} keyword can be set to {no} to turn off kinetic energy 
+conservation for swaps. The default is {yes}, which means that swapped
+atoms have their velocities scaled by the ratio of the masses of the 
+swapped atom types. This ensures that the kinetic energy of each atom 
+is the same after the swap as it was before the swap, even though the 
+atom masses have changed.
+
 If the {region} keyword is not used, all atoms of {type_1} and
 {type_2} which are in the specified group are candidates for swapping.
 If the {region} keyword is used, swappable atoms must also be in the
@@ -158,4 +168,6 @@ LAMMPS"_Section_start.html#start_3 section for more info.
 "fix_evaporate"_fix_evaporate.html, "delete_atoms"_delete_atoms.html,
 "fix_gcmc"_fix_gcmc.html
 
-[Default:] none
+[Default:]
+
+The option defaults are ke = yes.
-- 
GitLab


From 1eb5be159143b9f060c2690a2862d9141576ba0e Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 19 Jan 2015 22:14:11 +0000
Subject: [PATCH 106/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12950
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/GPU/pppm_gpu.cpp           | 10 +++---
 src/KSPACE/ewald.cpp           | 12 +++----
 src/KSPACE/ewald_disp.cpp      | 58 ++++++++++++++++++----------------
 src/KSPACE/msm.cpp             | 14 ++++----
 src/KSPACE/msm_cg.cpp          | 11 +++----
 src/KSPACE/pppm.cpp            | 12 +++----
 src/KSPACE/pppm_cg.cpp         | 10 +++---
 src/KSPACE/pppm_disp.cpp       | 16 ++++------
 src/KSPACE/pppm_stagger.cpp    | 10 +++---
 src/QEQ/fix_qeq.cpp            |  2 --
 src/QEQ/fix_qeq_dynamic.cpp    |  6 ++--
 src/QEQ/fix_qeq_point.cpp      |  6 ++--
 src/QEQ/fix_qeq_shielded.cpp   |  9 +++---
 src/QEQ/fix_qeq_slater.cpp     |  9 +++---
 src/USER-CUDA/pppm_cuda.cpp    |  2 +-
 src/USER-CUDA/pppm_old.cpp     | 10 +++---
 src/USER-FEP/compute_fep.cpp   | 21 ++++--------
 src/USER-FEP/fix_adapt_fep.cpp | 12 ++-----
 src/USER-OMP/ewald_omp.cpp     | 10 +++---
 src/USER-OMP/msm_cg_omp.cpp    | 10 +++---
 src/fix_adapt.cpp              | 12 ++-----
 src/kspace.cpp                 | 16 ++++------
 src/kspace.h                   | 11 +++++--
 23 files changed, 125 insertions(+), 164 deletions(-)

diff --git a/src/GPU/pppm_gpu.cpp b/src/GPU/pppm_gpu.cpp
index ef79325845..75773ba318 100644
--- a/src/GPU/pppm_gpu.cpp
+++ b/src/GPU/pppm_gpu.cpp
@@ -290,13 +290,11 @@ void PPPMGPU::compute(int eflag, int vflag)
 
   if (evflag_atom) fieldforce_peratom();
 
-  // update qsum and qsqsum, if needed
+  // update qsum and qsqsum, if atom count has changed and energy needed
 
-  if (eflag_global || eflag_atom) {
-    if (qsum_update_flag || (atom->natoms != natoms_original)) {
-      qsum_qsq(0);
-      natoms_original = atom->natoms;
-    }
+  if ((eflag_global || eflag_atom) && atom->natoms != natoms_original) {
+    qsum_qsq(0);
+    natoms_original = atom->natoms;
   }
 
   // sum energy across procs and add in volume-dependent term
diff --git a/src/KSPACE/ewald.cpp b/src/KSPACE/ewald.cpp
index 115dc95f94..107dbfbaff 100644
--- a/src/KSPACE/ewald.cpp
+++ b/src/KSPACE/ewald.cpp
@@ -119,7 +119,7 @@ void Ewald::init()
 
   scale = 1.0;
   qqrd2e = force->qqrd2e;
-  qsum_qsq(0);
+  qsum_qsq();
   natoms_original = atom->natoms;
 
   // set accuracy (force units) from accuracy_relative or accuracy_absolute
@@ -431,13 +431,11 @@ void Ewald::compute(int eflag, int vflag)
     if (slabflag != 2) f[i][2] += qscale * q[i]*ek[i][2];
   }
 
-  // update qsum and qsqsum, if needed
+  // update qsum and qsqsum, if atom count has changed and energy needed
 
-  if (eflag_global || eflag_atom) {
-    if (qsum_update_flag || (atom->natoms != natoms_original)) {
-      qsum_qsq(0);
-      natoms_original = atom->natoms;
-    }
+  if ((eflag_global || eflag_atom) && atom->natoms != natoms_original) {
+    qsum_qsq();
+    natoms_original = atom->natoms;
   }
 
   // sum global energy across Kspace vevs and add in volume-dependent term
diff --git a/src/KSPACE/ewald_disp.cpp b/src/KSPACE/ewald_disp.cpp
index f7c2275aa3..c107fc85c7 100644
--- a/src/KSPACE/ewald_disp.cpp
+++ b/src/KSPACE/ewald_disp.cpp
@@ -140,13 +140,7 @@ void EwaldDisp::init()
   pair->init();  // so B is defined
   init_coeffs();
   init_coeff_sums();
-
-  double qsum, qsqsum, bsbsum;
-  qsum = qsqsum = bsbsum = 0.0;
-  if (function[0]) {
-    qsum = sum[0].x;
-    qsqsum = sum[0].x2;
-  }
+  if (function[0]) qsum_qsq();
 
   // turn off coulombic if no charge
 
@@ -156,6 +150,7 @@ void EwaldDisp::init()
     nsums -= 1;
   }
 
+  double bsbsum = 0.0;
   if (function[1]) bsbsum = sum[1].x2;
   if (function[2]) bsbsum = sum[2].x2;
 
@@ -246,9 +241,6 @@ void EwaldDisp::setup()
     error->all(FLERR,"KSpace accuracy too low");
   }
 
-  if (qsum_update_flag)
-    error->all(FLERR,"Kspace style ewald/disp does not support dynamic charges");
-
   bigint natoms = atom->natoms;
   double err;
   int kxmax = 1;
@@ -297,7 +289,8 @@ void EwaldDisp::setup()
    compute RMS accuracy for a dimension
 ------------------------------------------------------------------------- */
 
-double EwaldDisp::rms(int km, double prd, bigint natoms, double q2, double b2, double M2)
+double EwaldDisp::rms(int km, double prd, bigint natoms, 
+                      double q2, double b2, double M2)
 {
   double value = 0.0;
 
@@ -520,11 +513,18 @@ void EwaldDisp::init_coeff_sums()
   Sum sum_local[EWALD_MAX_NSUMS];
 
   memset(sum_local, 0, EWALD_MAX_NSUMS*sizeof(Sum));
-  if (function[0]) {                                        // 1/r
-    double *q = atom->q, *qn = q+atom->nlocal;
-    for (double *i=q; i<qn; ++i) {
-      sum_local[0].x += i[0]; sum_local[0].x2 += i[0]*i[0]; }
-  }
+
+  // now perform qsum and qsq via parent qsum_qsq()
+
+  sum_local[0].x = 0.0;
+  sum_local[0].x2 = 0.0;
+
+  //if (function[0]) {                                        // 1/r
+  //  double *q = atom->q, *qn = q+atom->nlocal;
+  //  for (double *i=q; i<qn; ++i) {
+  //    sum_local[0].x += i[0]; sum_local[0].x2 += i[0]*i[0]; }
+  //}
+
   if (function[1]) {                                        // geometric 1/r^6
     int *type = atom->type, *ntype = type+atom->nlocal;
     for (int *i=type; i<ntype; ++i) {
@@ -557,8 +557,8 @@ void EwaldDisp::init_self()
   memset(virial_self, 0, EWALD_NFUNCS*sizeof(double));
 
   if (function[0]) {                                        // 1/r
-    virial_self[0] = -0.5*MY_PI*qscale/(g2*volume)*sum[0].x*sum[0].x;
-    energy_self[0] = sum[0].x2*qscale*g1/MY_PIS-virial_self[0];
+    virial_self[0] = -0.5*MY_PI*qscale/(g2*volume)*qsum*qsum;
+    energy_self[0] = qsqsum*qscale*g1/MY_PIS-virial_self[0];
   }
   if (function[1]) {                                        // geometric 1/r^6
     virial_self[1] = MY_PI*MY_PIS*g3/(6.0*volume)*sum[1].x*sum[1].x;
@@ -597,7 +597,7 @@ void EwaldDisp::init_self_peratom()
     double *qi = atom->q, *qn = qi + nlocal;
     for (; qi < qn; qi++, vi += EWALD_NFUNCS, ei += EWALD_NFUNCS) {
       double q = *qi;
-      *vi = cv*q*sum[0].x;
+      *vi = cv*q*qsum;
       *ei = ce*q*q-vi[0];
     }
   }
@@ -676,6 +676,14 @@ void EwaldDisp::compute(int eflag, int vflag)
   compute_ek();
   compute_force();
   //compute_surface(); // assume conducting metal (tinfoil) boundary conditions
+
+  // update qsum and qsqsum, if atom count has changed and energy needed
+
+  if ((eflag_global || eflag_atom) && atom->natoms != natoms_original) {
+    qsum_qsq();
+    natoms_original = atom->natoms;
+  }
+
   compute_energy();
   compute_energy_peratom();
   compute_virial();
@@ -1196,7 +1204,6 @@ void EwaldDisp::compute_virial_dipole()
     for (int n = 0; n < 6; n++)
       virial[n] += sum[n];
   }
-
 }
 
 void EwaldDisp::compute_virial_peratom()
@@ -1325,7 +1332,6 @@ void EwaldDisp::compute_virial_peratom()
   }
 }
 
-
 /* ----------------------------------------------------------------------
    Slab-geometry correction term to dampen inter-slab interactions between
    periodically repeating slabs.  Yields good approximation to 2D Ewald if
@@ -1343,9 +1349,6 @@ void EwaldDisp::compute_slabcorr()
   double zprd = domain->zprd;
   int nlocal = atom->nlocal;
 
-  double qsum = 0.0;
-  if (function[0]) qsum = sum[0].x;
-
   double dipole = 0.0;
   for (int i = 0; i < nlocal; i++) dipole += q[i]*x[i][2];
 
@@ -1401,7 +1404,8 @@ void EwaldDisp::compute_slabcorr()
   double ffact = qscale * (-4.0*MY_PI/volume);
   double **f = atom->f;
 
-  for (int i = 0; i < nlocal; i++) f[i][2] += ffact * q[i]*(dipole_all - qsum*x[i][2]);
+  for (int i = 0; i < nlocal; i++) 
+    f[i][2] += ffact * q[i]*(dipole_all - qsum*x[i][2]);
 
   // add on torque corrections
 
@@ -1416,8 +1420,8 @@ void EwaldDisp::compute_slabcorr()
 }
 
 /* ----------------------------------------------------------------------
-  Newton solver used to find g_ewald for LJ systems
- ------------------------------------------------------------------------- */
+   Newton solver used to find g_ewald for LJ systems
+------------------------------------------------------------------------- */
 
 double EwaldDisp::NewtonSolve(double x, double Rc, 
                               bigint natoms, double vol, double b2)
diff --git a/src/KSPACE/msm.cpp b/src/KSPACE/msm.cpp
index 1f97100285..d3c72306be 100644
--- a/src/KSPACE/msm.cpp
+++ b/src/KSPACE/msm.cpp
@@ -100,6 +100,7 @@ MSM::MSM(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg)
 
   peratom_allocate_flag = 0;
   scalar_pressure_flag = 1;
+  warn_nonneutral = 0;
 
   order = 10;
 }
@@ -183,7 +184,7 @@ void MSM::init()
 
   scale = 1.0;
   qqrd2e = force->qqrd2e;
-  qsum_qsq(1);
+  qsum_qsq();
   natoms_original = atom->natoms;
 
   // set accuracy (force units) from accuracy_relative or accuracy_absolute
@@ -507,7 +508,6 @@ void MSM::compute(int eflag, int vflag)
     restriction(n);
   }
 
-
   // compute direct interation for top grid level for nonperiodic
   //   and for second from top grid level for periodic
 
@@ -565,13 +565,11 @@ void MSM::compute(int eflag, int vflag)
 
   if (evflag_atom) fieldforce_peratom();
 
-  // update qsum and qsqsum, if needed
+  // update qsum and qsqsum, if atom count has changed and energy needed
 
-  if (eflag_global || eflag_atom) {
-    if (qsum_update_flag || (atom->natoms != natoms_original)) {
-      qsum_qsq(0);
-      natoms_original = atom->natoms;
-    }
+  if ((eflag_global || eflag_atom) && atom->natoms != natoms_original) {
+    qsum_qsq();
+    natoms_original = atom->natoms;
   }
 
   // sum global energy across procs and add in self-energy term
diff --git a/src/KSPACE/msm_cg.cpp b/src/KSPACE/msm_cg.cpp
index 7c1c0fc448..30dcbeb3f6 100644
--- a/src/KSPACE/msm_cg.cpp
+++ b/src/KSPACE/msm_cg.cpp
@@ -247,13 +247,11 @@ void MSMCG::compute(int eflag, int vflag)
 
   if (evflag_atom) fieldforce_peratom();
 
-  // update qsum and qsqsum, if needed
+  // update qsum and qsqsum, if atom count has changed and energy needed
 
-  if (eflag_global || eflag_atom) {
-    if (qsum_update_flag || (atom->natoms != natoms_original)) {
-      qsum_qsq(0);
-      natoms_original = atom->natoms;
-    }
+  if ((eflag_global || eflag_atom) && atom->natoms != natoms_original) {
+    qsum_qsq();
+    natoms_original = atom->natoms;
   }
 
   // sum global energy across procs and add in self-energy term
@@ -301,7 +299,6 @@ void MSMCG::compute(int eflag, int vflag)
       }
     }
   }
-
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp
index 7a941d841c..814ea1e63e 100644
--- a/src/KSPACE/pppm.cpp
+++ b/src/KSPACE/pppm.cpp
@@ -257,7 +257,7 @@ void PPPM::init()
 
   scale = 1.0;
   qqrd2e = force->qqrd2e;
-  qsum_qsq(0);
+  qsum_qsq();
   natoms_original = atom->natoms;
 
   // set accuracy (force units) from accuracy_relative or accuracy_absolute
@@ -666,13 +666,11 @@ void PPPM::compute(int eflag, int vflag)
 
   if (evflag_atom) fieldforce_peratom();
 
-  // update qsum and qsqsum, if needed
+  // update qsum and qsqsum, if atom count has changed and energy needed
 
-  if (eflag_global || eflag_atom) {
-    if (qsum_update_flag || (atom->natoms != natoms_original)) {
-      qsum_qsq(0);
-      natoms_original = atom->natoms;
-    }
+  if ((eflag_global || eflag_atom) && atom->natoms != natoms_original) {
+    qsum_qsq();
+    natoms_original = atom->natoms;
   }
 
   // sum global energy across procs and add in volume-dependent term
diff --git a/src/KSPACE/pppm_cg.cpp b/src/KSPACE/pppm_cg.cpp
index 79cf7afe83..21dd09cae1 100644
--- a/src/KSPACE/pppm_cg.cpp
+++ b/src/KSPACE/pppm_cg.cpp
@@ -207,13 +207,11 @@ void PPPMCG::compute(int eflag, int vflag)
 
   if (evflag_atom) fieldforce_peratom();
 
-  // update qsum and qsqsum, if needed
+  // update qsum and qsqsum, if atom count has changed and energy needed
 
-  if (eflag_global || eflag_atom) {
-    if (qsum_update_flag || (atom->natoms != natoms_original)) {
-      qsum_qsq(0);
-      natoms_original = atom->natoms;
-    }
+  if ((eflag_global || eflag_atom) && atom->natoms != natoms_original) {
+    qsum_qsq();
+    natoms_original = atom->natoms;
   }
 
   // sum global energy across procs and add in volume-dependent term
diff --git a/src/KSPACE/pppm_disp.cpp b/src/KSPACE/pppm_disp.cpp
index d177cf7d94..d2dbe52f0c 100755
--- a/src/KSPACE/pppm_disp.cpp
+++ b/src/KSPACE/pppm_disp.cpp
@@ -293,7 +293,7 @@ void PPPMDisp::init()
   qqrd2e = force->qqrd2e;
   natoms_original = atom->natoms;
  
-  if (function[0]) qsum_qsq(0);
+  if (function[0]) qsum_qsq();
 
   // if kspace is TIP4P, extract TIP4P params from pair style
   // bond/angle are not yet init(), so insure equilibrium request is valid
@@ -1114,19 +1114,17 @@ void PPPMDisp::compute(int eflag, int vflag)
 
       fieldforce_none_ik();
 
-
-      if (evflag_atom) cg_peratom_6->forward_comm(this, FORWARD_IK_PERATOM_NONE);
+      if (evflag_atom) 
+        cg_peratom_6->forward_comm(this, FORWARD_IK_PERATOM_NONE);
     }
     if (evflag_atom) fieldforce_none_peratom();
   }
 
-  // update qsum and qsqsum, if needed
+  // update qsum and qsqsum, if atom count has changed and energy needed
 
-  if (eflag_global || eflag_atom) {
-    if (qsum_update_flag || (atom->natoms != natoms_original)) {
-      qsum_qsq(0);
-      natoms_original = atom->natoms;
-    }
+  if ((eflag_global || eflag_atom) && atom->natoms != natoms_original) {
+    qsum_qsq();
+    natoms_original = atom->natoms;
   }
 
   // sum energy across procs and add in volume-dependent term
diff --git a/src/KSPACE/pppm_stagger.cpp b/src/KSPACE/pppm_stagger.cpp
index 8ba10efd19..0e317fd64f 100755
--- a/src/KSPACE/pppm_stagger.cpp
+++ b/src/KSPACE/pppm_stagger.cpp
@@ -201,13 +201,11 @@ void PPPMStagger::compute(int eflag, int vflag)
     stagger += 1.0/float(nstagger);
   }
 
-  // update qsum and qsqsum, if needed
+  // update qsum and qsqsum, if atom count has changed and energy needed
 
-  if (eflag_global || eflag_atom) {
-    if (qsum_update_flag || (atom->natoms != natoms_original)) {
-      qsum_qsq(0);
-      natoms_original = atom->natoms;
-    }
+  if ((eflag_global || eflag_atom) && atom->natoms != natoms_original) {
+    qsum_qsq();
+    natoms_original = atom->natoms;
   }
 
   // sum global energy across procs and add in volume-dependent term
diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp
index 2e735ef10c..999b9f371e 100644
--- a/src/QEQ/fix_qeq.cpp
+++ b/src/QEQ/fix_qeq.cpp
@@ -107,7 +107,6 @@ FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) :
       s_hist[i][j] = t_hist[i][j] = 0;
 
   read_file(arg[7]);
-
 }
 
 /* ---------------------------------------------------------------------- */
@@ -262,7 +261,6 @@ void FixQEq::reallocate_matrix()
 void FixQEq::init_list(int id, NeighList *ptr)
 {
   list = ptr;
-  if (force->kspace) force->kspace->qsum_update_flag = 1;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/QEQ/fix_qeq_dynamic.cpp b/src/QEQ/fix_qeq_dynamic.cpp
index 6099560245..f52f9e0c54 100644
--- a/src/QEQ/fix_qeq_dynamic.cpp
+++ b/src/QEQ/fix_qeq_dynamic.cpp
@@ -64,7 +64,8 @@ FixQEqDynamic::FixQEqDynamic(LAMMPS *lmp, int narg, char **arg) :
 
 void FixQEqDynamic::init()
 {
-  if (!atom->q_flag) error->all(FLERR,"Fix qeq/dynamic requires atom attribute q");
+  if (!atom->q_flag)
+    error->all(FLERR,"Fix qeq/dynamic requires atom attribute q");
 
   ngroup = group->count(igroup);
   if (ngroup == 0) error->all(FLERR,"Fix qeq/dynamic group has no atoms");
@@ -168,8 +169,7 @@ void FixQEqDynamic::pre_force(int vflag)
     }
   }
 
-  if (force->kspace) force->kspace->setup();
-
+  if (force->kspace) force->kspace->qsum_qsq();
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/QEQ/fix_qeq_point.cpp b/src/QEQ/fix_qeq_point.cpp
index 28499b5f8d..37194ba25a 100644
--- a/src/QEQ/fix_qeq_point.cpp
+++ b/src/QEQ/fix_qeq_point.cpp
@@ -45,7 +45,8 @@ FixQEqPoint::FixQEqPoint(LAMMPS *lmp, int narg, char **arg) :
 
 void FixQEqPoint::init()
 {
-  if (!atom->q_flag) error->all(FLERR,"Fix qeq/point requires atom attribute q");
+  if (!atom->q_flag) 
+    error->all(FLERR,"Fix qeq/point requires atom attribute q");
 
   ngroup = group->count(igroup);
   if (ngroup == 0) error->all(FLERR,"Fix qeq/point group has no atoms");
@@ -83,8 +84,7 @@ void FixQEqPoint::pre_force(int vflag)
   matvecs += CG(b_t, t); 	// CG on t - parallel
   calculate_Q();
 
-  if (force->kspace) force->kspace->setup();
-
+  if (force->kspace) force->kspace->qsum_qsq();
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/QEQ/fix_qeq_shielded.cpp b/src/QEQ/fix_qeq_shielded.cpp
index d4b061575c..0b6bfed0ef 100644
--- a/src/QEQ/fix_qeq_shielded.cpp
+++ b/src/QEQ/fix_qeq_shielded.cpp
@@ -45,7 +45,8 @@ FixQEqShielded::FixQEqShielded(LAMMPS *lmp, int narg, char **arg) :
 
 void FixQEqShielded::init()
 {
-  if (!atom->q_flag) error->all(FLERR,"Fix qeq/shielded requires atom attribute q");
+  if (!atom->q_flag) 
+    error->all(FLERR,"Fix qeq/shielded requires atom attribute q");
 
   ngroup = group->count(igroup);
   if (ngroup == 0) error->all(FLERR,"Fix qeq/shielded group has no atoms");
@@ -63,7 +64,8 @@ void FixQEqShielded::init()
 
   int i;
   for (i = 1; i <= ntypes; i++) {
-    if (gamma[i] == 0.0) error->all(FLERR,"Invalid param file for fix qeq/shielded");
+    if (gamma[i] == 0.0) 
+      error->all(FLERR,"Invalid param file for fix qeq/shielded");
   }
 
   if (strstr(update->integrate_style,"respa"))
@@ -126,8 +128,7 @@ void FixQEqShielded::pre_force(int vflag)
   matvecs += CG(b_t, t); 	// CG on t - parallel
   calculate_Q();
 
-  if (force->kspace) force->kspace->setup();
-
+  if (force->kspace) force->kspace->qsum_qsq();
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/QEQ/fix_qeq_slater.cpp b/src/QEQ/fix_qeq_slater.cpp
index dbae687597..acf3cc9f65 100644
--- a/src/QEQ/fix_qeq_slater.cpp
+++ b/src/QEQ/fix_qeq_slater.cpp
@@ -62,7 +62,8 @@ FixQEqSlater::FixQEqSlater(LAMMPS *lmp, int narg, char **arg) :
 
 void FixQEqSlater::init()
 {
-  if (!atom->q_flag) error->all(FLERR,"Fix qeq/slater requires atom attribute q");
+  if (!atom->q_flag) 
+    error->all(FLERR,"Fix qeq/slater requires atom attribute q");
 
   ngroup = group->count(igroup);
   if (ngroup == 0) error->all(FLERR,"Fix qeq/slater group has no atoms");
@@ -75,7 +76,8 @@ void FixQEqSlater::init()
 
   int ntypes = atom->ntypes;
   for (int i = 1; i <= ntypes; i++) {
-    if (zeta[i] == 0.0) error->all(FLERR,"Invalid param file for fix qeq/slater");
+    if (zeta[i] == 0.0) 
+      error->all(FLERR,"Invalid param file for fix qeq/slater");
   }
 
   if (strstr(update->integrate_style,"respa"))
@@ -101,8 +103,7 @@ void FixQEqSlater::pre_force(int vflag)
   matvecs += CG(b_t, t); 	// CG on t - parallel
   calculate_Q();
 
-  if (force->kspace) force->kspace->setup();
-
+  if (force->kspace) force->kspace->qsum_qsq();
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/USER-CUDA/pppm_cuda.cpp b/src/USER-CUDA/pppm_cuda.cpp
index e65c88fc2f..bb531f751e 100644
--- a/src/USER-CUDA/pppm_cuda.cpp
+++ b/src/USER-CUDA/pppm_cuda.cpp
@@ -691,7 +691,7 @@ void PPPMCuda::compute(int eflag, int vflag)
   // extend size of per-atom arrays if necessary
   // and force update of device data, if charges can change
 
-  if ((cu_atom->update_nmax)||(old_nmax==0)||qsum_update_flag) {
+  if ((cu_atom->update_nmax)||(old_nmax==0)||qdynamic) {
     memory->destroy(part2grid);
     nmax = atom->nmax;
     memory->create(part2grid,nmax,3,"pppm:part2grid");
diff --git a/src/USER-CUDA/pppm_old.cpp b/src/USER-CUDA/pppm_old.cpp
index be0a67040a..083e1d0db9 100755
--- a/src/USER-CUDA/pppm_old.cpp
+++ b/src/USER-CUDA/pppm_old.cpp
@@ -722,13 +722,11 @@ void PPPMOld::compute(int eflag, int vflag)
 
   if (evflag_atom) fieldforce_peratom();
 
-  // update qsum and qsqsum, if needed
+  // update qsum and qsqsum, if atom count has changed and energy needed
 
-  if (eflag_global || eflag_atom) {
-    if (qsum_update_flag || (atom->natoms != natoms_original)) {
-      qsum_qsq(0);
-      natoms_original = atom->natoms;
-    }
+  if ((eflag_global || eflag_atom) && atom->natoms != natoms_original) {
+    qsum_qsq(0);
+    natoms_original = atom->natoms;
   }
 
   // sum global energy across procs and add in volume-dependent term
diff --git a/src/USER-FEP/compute_fep.cpp b/src/USER-FEP/compute_fep.cpp
index 3bd5c186bb..06103f874b 100644
--- a/src/USER-FEP/compute_fep.cpp
+++ b/src/USER-FEP/compute_fep.cpp
@@ -412,15 +412,9 @@ void ComputeFEP::perturb_params()
 
   if (pairflag) force->pair->reinit();
 
-  // when perturbing charge and using kspace, 
-  // need to recompute additional params in kspace->setup()
-  // first backup the state of kspace->qsum_update_flag
-
-  if (chgflag && force->kspace) {
-    sys_qsum_update_flag = force->kspace->qsum_update_flag;
-    force->kspace->qsum_update_flag = 1;
-    force->kspace->setup();
-  }
+  // reset KSpace charges if charges have changed
+
+  if (chgflag && force->kspace) force->kspace->qsum_qsq();
 }
 
 
@@ -461,11 +455,10 @@ void ComputeFEP::restore_params()
   }
 
   if (pairflag) force->pair->reinit();
-  if (chgflag && force->kspace) {
-    force->kspace->setup();
-    // restore kspace->qsum_update_flag to original state
-    force->kspace->qsum_update_flag = sys_qsum_update_flag; 
-  }
+
+  // reset KSpace charges if charges have changed
+
+  if (chgflag && force->kspace) force->kspace->qsum_qsq();
 }
 
 
diff --git a/src/USER-FEP/fix_adapt_fep.cpp b/src/USER-FEP/fix_adapt_fep.cpp
index ffd7a6d99a..6d2efa44dc 100644
--- a/src/USER-FEP/fix_adapt_fep.cpp
+++ b/src/USER-FEP/fix_adapt_fep.cpp
@@ -172,11 +172,6 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) :
     if (adapt[m].which == PAIR)
       memory->create(adapt[m].array_orig,n+1,n+1,"adapt:array_orig");
 
-  // when adapting charge and using kspace, 
-  // need to recompute additional params in kspace->setup()
-
-  if (chgflag && force->kspace) force->kspace->qsum_update_flag = 1;
-
   id_fix_diam = id_fix_chg = NULL;
 }
 
@@ -194,8 +189,6 @@ FixAdaptFEP::~FixAdaptFEP()
   }
   delete [] adapt;
 
-  if (chgflag && force->kspace) force->kspace->qsum_update_flag = 0;
-
   // check nfix in case all fixes have already been deleted
 
   if (id_fix_diam && modify->nfix) modify->delete_fix(id_fix_diam);
@@ -533,10 +526,9 @@ void FixAdaptFEP::change_settings()
 
   if (anypair) force->pair->reinit();
 
-  // re-setup KSpace if it exists and adapting charges
-  // since charges have changed
+  // reset KSpace charges if charges have changed
 
-  if (chgflag && force->kspace) force->kspace->setup();
+  if (chgflag && force->kspace) force->kspace->qsum_qsq();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/USER-OMP/ewald_omp.cpp b/src/USER-OMP/ewald_omp.cpp
index 9d06f321a9..fb3470bd1e 100644
--- a/src/USER-OMP/ewald_omp.cpp
+++ b/src/USER-OMP/ewald_omp.cpp
@@ -86,14 +86,12 @@ void EwaldOMP::compute(int eflag, int vflag)
   MPI_Allreduce(sfacrl,sfacrl_all,kcount,MPI_DOUBLE,MPI_SUM,world);
   MPI_Allreduce(sfacim,sfacim_all,kcount,MPI_DOUBLE,MPI_SUM,world);
 
-  // update qsum and qsqsum, if needed
+  // update qsum and qsqsum, if atom count has changed and energy needed
   // (n.b. needs to be done outside of the multi-threaded region)
 
-  if (eflag_global || eflag_atom) {
-    if (qsum_update_flag || (atom->natoms != natoms_original)) {
-      qsum_qsq(0);
-      natoms_original = atom->natoms;
-    }
+  if ((eflag_global || eflag_atom) && atom->natoms != natoms_original) {
+    qsum_qsq(0);
+    natoms_original = atom->natoms;
   }
 
   // K-space portion of electric field
diff --git a/src/USER-OMP/msm_cg_omp.cpp b/src/USER-OMP/msm_cg_omp.cpp
index 340f736ff6..cb91dc8cc9 100644
--- a/src/USER-OMP/msm_cg_omp.cpp
+++ b/src/USER-OMP/msm_cg_omp.cpp
@@ -249,13 +249,11 @@ void MSMCGOMP::compute(int eflag, int vflag)
 
   if (evflag_atom) fieldforce_peratom();
 
-  // update qsum and qsqsum, if needed
+  // update qsum and qsqsum, if atom count has changed and energy needed
 
-  if (eflag_global || eflag_atom) {
-    if (qsum_update_flag || (atom->natoms != natoms_original)) {
-      qsum_qsq(0);
-      natoms_original = atom->natoms;
-    }
+  if ((eflag_global || eflag_atom) && atom->natoms != natoms_original) {
+    qsum_qsq(0);
+    natoms_original = atom->natoms;
   }
 
   // sum global energy across procs and add in self-energy term
diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp
index f12f644de8..471485857e 100644
--- a/src/fix_adapt.cpp
+++ b/src/fix_adapt.cpp
@@ -175,8 +175,6 @@ FixAdapt::~FixAdapt()
   }
   delete [] adapt;
 
-  if (chgflag && force->kspace) force->kspace->qsum_update_flag = 0;
-
   // check nfix in case all fixes have already been deleted
 
   if (id_fix_diam && modify->nfix) modify->delete_fix(id_fix_diam);
@@ -353,11 +351,6 @@ void FixAdapt::init()
     }
   }
 
-  // when adapting charge and using kspace, 
-  // need to recompute additional params in kspace->setup()
-
-  if (chgflag && force->kspace) force->kspace->qsum_update_flag = 1;
-
   // fixes that store initial per-atom values
   
   if (id_fix_diam) {
@@ -504,10 +497,9 @@ void FixAdapt::change_settings()
 
   if (anypair) force->pair->reinit();
 
-  // re-setup KSpace if it exists and adapting charges
-  // since charges have changed
+  // reset KSpace charges if charges have changed
 
-  if (chgflag && force->kspace) force->kspace->setup();
+  if (chgflag && force->kspace) force->kspace->qsum_qsq();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/kspace.cpp b/src/kspace.cpp
index 5942a5d0c1..4202b18f94 100644
--- a/src/kspace.cpp
+++ b/src/kspace.cpp
@@ -68,8 +68,7 @@ KSpace::KSpace(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   suffix_flag = Suffix::NONE;
   adjust_cutoff_flag = 1;
   scalar_pressure_flag = 0;
-  qsum_update_flag = 0;
-  warn_neutral = 1;
+  warn_nonneutral = 1;
 
   accuracy_absolute = -1.0;
   accuracy_real_6 = -1.0;
@@ -259,10 +258,10 @@ void KSpace::ev_setup(int eflag, int vflag)
 
 /* ----------------------------------------------------------------------
    compute qsum,qsqsum,q2 and give error/warning if not charge neutral
-   only called initially or when particle count changes
+   called initially, when particle count changes, when charges are changed
 ------------------------------------------------------------------------- */
 
-void KSpace::qsum_qsq(int flag)
+void KSpace::qsum_qsq()
 {
   const double * const q = atom->q;
   const int nlocal = atom->nlocal;
@@ -285,15 +284,14 @@ void KSpace::qsum_qsq(int flag)
   q2 = qsqsum * force->qqrd2e;
 
   // not yet sure of the correction needed for non-neutral systems
+  // so issue warning or error
 
   if (fabs(qsum) > SMALL) {
     char str[128];
     sprintf(str,"System is not charge neutral, net charge = %g",qsum);
-    if (warn_neutral && (comm->me == 0)) {
-      if (flag) error->all(FLERR,str);
-      else error->warning(FLERR,str);
-    }
-    warn_neutral = 0;
+    if (!warn_nonneutral) error->all(FLERR,str);
+    if (warn_nonneutral == 1 && comm->me == 0) error->warning(FLERR,str);
+    warn_nonneutral = 2;
   }
 }
 
diff --git a/src/kspace.h b/src/kspace.h
index 09b8bc759d..32dd474cc6 100644
--- a/src/kspace.h
+++ b/src/kspace.h
@@ -51,9 +51,12 @@ class KSpace : protected Pointers {
                                  // for LJ coefficients
   int slabflag;
   int scalar_pressure_flag;      // 1 if using MSM fast scalar pressure
-  int qsum_update_flag;          // 1 if setup() needs to call qsum_qsq()
   double slab_volfactor;
 
+  int warn_nonneutral;           // 0 = error if non-neutral system
+                                 // 1 = warn once if non-neutral system
+                                 // 2 = warn, but already warned
+
   int order,order_6,order_allocated;
   double accuracy;                  // accuracy of KSpace solver (force units)
   double accuracy_absolute;         // user-specifed accuracy in force units
@@ -101,6 +104,10 @@ class KSpace : protected Pointers {
   void lamda2xvector(double *, double *);
   void kspacebbox(double, double *);
 
+  // public so can be called by commands that change charge
+
+  void qsum_qsq();
+
   // general child-class methods
 
   virtual void init() = 0;
@@ -168,7 +175,6 @@ class KSpace : protected Pointers {
   int minorder,overlap_allowed;
   int adjust_cutoff_flag;
   int suffix_flag;                  // suffix compatibility flag
-  int warn_neutral;                 // warn about non-neutral system if 1
   bigint natoms_original;
   double scale,qqrd2e;
   double qsum,qsqsum,q2;
@@ -182,7 +188,6 @@ class KSpace : protected Pointers {
   int kewaldflag;                   // 1 if kspace range set for Ewald sum
   int kx_ewald,ky_ewald,kz_ewald;   // kspace settings for Ewald sum
 
-  void qsum_qsq(int);
   void pair_check();
   void ev_setup(int, int);
   double estimate_table_accuracy(double, double);
-- 
GitLab


From 4957e4a147d6f84d69d26edc398188aa0dbef76a Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 19 Jan 2015 22:15:30 +0000
Subject: [PATCH 107/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12951
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/GPU/pppm_gpu.cpp        | 2 +-
 src/USER-CUDA/pppm_cuda.cpp | 4 ++--
 src/USER-CUDA/pppm_old.cpp  | 4 ++--
 src/USER-OMP/ewald_omp.cpp  | 2 +-
 src/USER-OMP/msm_cg_omp.cpp | 2 +-
 5 files changed, 7 insertions(+), 7 deletions(-)

diff --git a/src/GPU/pppm_gpu.cpp b/src/GPU/pppm_gpu.cpp
index 75773ba318..f38752c0ee 100644
--- a/src/GPU/pppm_gpu.cpp
+++ b/src/GPU/pppm_gpu.cpp
@@ -293,7 +293,7 @@ void PPPMGPU::compute(int eflag, int vflag)
   // update qsum and qsqsum, if atom count has changed and energy needed
 
   if ((eflag_global || eflag_atom) && atom->natoms != natoms_original) {
-    qsum_qsq(0);
+    qsum_qsq();
     natoms_original = atom->natoms;
   }
 
diff --git a/src/USER-CUDA/pppm_cuda.cpp b/src/USER-CUDA/pppm_cuda.cpp
index bb531f751e..1e2abdf69e 100644
--- a/src/USER-CUDA/pppm_cuda.cpp
+++ b/src/USER-CUDA/pppm_cuda.cpp
@@ -277,7 +277,7 @@ void PPPMCuda::init()
 
   scale = 1.0;
   qqrd2e = force->qqrd2e;
-  qsum_qsq(0);
+  qsum_qsq();
   natoms_original = atom->natoms;
 
   // set accuracy (force units) from accuracy_relative or accuracy_absolute
@@ -788,7 +788,7 @@ void PPPMCuda::compute(int eflag, int vflag)
     energy = energy_all;
 
     if (atom->natoms != natoms_original) {
-      qsum_qsq(0);
+      qsum_qsq();
       natoms_original = atom->natoms;
     }
 
diff --git a/src/USER-CUDA/pppm_old.cpp b/src/USER-CUDA/pppm_old.cpp
index 083e1d0db9..22d23c4b58 100755
--- a/src/USER-CUDA/pppm_old.cpp
+++ b/src/USER-CUDA/pppm_old.cpp
@@ -197,7 +197,7 @@ void PPPMOld::init()
 
   scale = 1.0;
   qqrd2e = force->qqrd2e;
-  qsum_qsq(0);
+  qsum_qsq();
   natoms_original = atom->natoms;
 
   // set accuracy (force units) from accuracy_relative or accuracy_absolute
@@ -725,7 +725,7 @@ void PPPMOld::compute(int eflag, int vflag)
   // update qsum and qsqsum, if atom count has changed and energy needed
 
   if ((eflag_global || eflag_atom) && atom->natoms != natoms_original) {
-    qsum_qsq(0);
+    qsum_qsq();
     natoms_original = atom->natoms;
   }
 
diff --git a/src/USER-OMP/ewald_omp.cpp b/src/USER-OMP/ewald_omp.cpp
index fb3470bd1e..ea74c8c748 100644
--- a/src/USER-OMP/ewald_omp.cpp
+++ b/src/USER-OMP/ewald_omp.cpp
@@ -90,7 +90,7 @@ void EwaldOMP::compute(int eflag, int vflag)
   // (n.b. needs to be done outside of the multi-threaded region)
 
   if ((eflag_global || eflag_atom) && atom->natoms != natoms_original) {
-    qsum_qsq(0);
+    qsum_qsq();
     natoms_original = atom->natoms;
   }
 
diff --git a/src/USER-OMP/msm_cg_omp.cpp b/src/USER-OMP/msm_cg_omp.cpp
index cb91dc8cc9..0af044e633 100644
--- a/src/USER-OMP/msm_cg_omp.cpp
+++ b/src/USER-OMP/msm_cg_omp.cpp
@@ -252,7 +252,7 @@ void MSMCGOMP::compute(int eflag, int vflag)
   // update qsum and qsqsum, if atom count has changed and energy needed
 
   if ((eflag_global || eflag_atom) && atom->natoms != natoms_original) {
-    qsum_qsq(0);
+    qsum_qsq();
     natoms_original = atom->natoms;
   }
 
-- 
GitLab


From 799eb59edcdf0badad13daa603bf2e4dbdd4d55a Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 19 Jan 2015 22:27:55 +0000
Subject: [PATCH 108/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12952
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index a2c8ce3ef7..2f84f345d3 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "10 Jan 2015"
+#define LAMMPS_VERSION "19 Jan 2015"
-- 
GitLab


From a0803161876a68da653b43ea950dbe3ff785ce35 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 19 Jan 2015 22:27:57 +0000
Subject: [PATCH 109/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12953
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index bb99ba519b..af4a25675a 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="10 Jan 2015 version">
+<META NAME="docnumber" CONTENT="19 Jan 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>10 Jan 2015 version 
+<CENTER><H4>19 Jan 2015 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index 72524dfc97..69ef2812fb 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="10 Jan 2015 version">
+<META NAME="docnumber" CONTENT="19 Jan 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-10 Jan 2015 version :c,h4
+19 Jan 2015 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From e72afc5488aa6d56fb7d49b40d005ca2e6058c0c Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 19 Jan 2015 23:38:26 +0000
Subject: [PATCH 110/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12955
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/compute.cpp       |  6 ++++++
 src/compute.h         |  4 ++++
 src/fix.cpp           |  6 ++++++
 src/fix.h             |  4 ++++
 src/neigh_list.cpp    |  2 ++
 src/neigh_request.cpp |  9 +++++++--
 src/neigh_request.h   | 13 +++++++------
 src/neighbor.cpp      |  3 ++-
 src/neighbor.h        |  2 +-
 src/pair.cpp          | 11 ++++++++---
 src/pair.h            |  4 ++++
 src/pair_hybrid.cpp   |  6 +++---
 src/pair_lj_cut.cpp   | 14 +++++++-------
 13 files changed, 61 insertions(+), 23 deletions(-)

diff --git a/src/compute.cpp b/src/compute.cpp
index f3b24f7bbc..eb01566132 100644
--- a/src/compute.cpp
+++ b/src/compute.cpp
@@ -32,10 +32,16 @@ using namespace LAMMPS_NS;
 #define DELTA 4
 #define BIG MAXTAGINT
 
+// allocate space for static class instance variable and initialize it
+
+int Compute::instance_total = 0;
+
 /* ---------------------------------------------------------------------- */
 
 Compute::Compute(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 {
+  instance_me = instance_total++;
+
   if (narg < 3) error->all(FLERR,"Illegal compute command");
 
   // compute ID, group, and style
diff --git a/src/compute.h b/src/compute.h
index 9344eb92f5..631507bda3 100644
--- a/src/compute.h
+++ b/src/compute.h
@@ -20,6 +20,8 @@ namespace LAMMPS_NS {
 
 class Compute : protected Pointers {
  public:
+  static int instance_total;     // # of Compute classes ever instantiated
+
   char *id,*style;
   int igroup,groupbit;
 
@@ -122,6 +124,8 @@ class Compute : protected Pointers {
   virtual int unsigned data_mask_ext() {return datamask_ext;}
 
  protected:
+  int instance_me;             // which Compute class instantiation I am
+
   int extra_dof;               // extra DOF for temperature computes
   int fix_dof;                 // DOF due to fixes
   int dynamic;                 // recount atoms for temperature computes
diff --git a/src/fix.cpp b/src/fix.cpp
index e904809a1b..2ec28be0a5 100644
--- a/src/fix.cpp
+++ b/src/fix.cpp
@@ -23,10 +23,16 @@
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
+// allocate space for static class instance variable and initialize it
+
+int Fix::instance_total = 0;
+
 /* ---------------------------------------------------------------------- */
 
 Fix::Fix(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 {
+  instance_me = instance_total++;
+
   // fix ID, group, and style
   // ID must be all alphanumeric chars or underscores
 
diff --git a/src/fix.h b/src/fix.h
index 77c1b5322f..04920df238 100644
--- a/src/fix.h
+++ b/src/fix.h
@@ -20,6 +20,8 @@ namespace LAMMPS_NS {
 
 class Fix : protected Pointers {
  public:
+  static int instance_total;     // # of Fix classes ever instantiated
+
   char *id,*style;
   int igroup,groupbit;
 
@@ -199,6 +201,8 @@ class Fix : protected Pointers {
   virtual unsigned int data_mask_ext() {return datamask_ext;}
 
  protected:
+  int instance_me;        // which Fix class instantiation I am
+
   int evflag;
   int vflag_global,vflag_atom;
   int maxvatom;
diff --git a/src/neigh_list.cpp b/src/neigh_list.cpp
index 0de4c0cb5f..47eb34bb86 100644
--- a/src/neigh_list.cpp
+++ b/src/neigh_list.cpp
@@ -224,6 +224,8 @@ void NeighList::print_attributes()
   NeighRequest *rq = neighbor->requests[index];
 
   printf("Neighbor list/request %d:\n",index);
+  printf("  %p = requestor ptr (instance %d id %d)\n",
+         rq->requestor,rq->requestor_instance,rq->id);
   printf("  %d = build flag\n",buildflag);
   printf("  %d = grow flag\n",growflag);
   printf("  %d = stencil flag\n",stencilflag);
diff --git a/src/neigh_request.cpp b/src/neigh_request.cpp
index 95ddc01517..5f47bf5da4 100644
--- a/src/neigh_request.cpp
+++ b/src/neigh_request.cpp
@@ -90,7 +90,7 @@ void NeighRequest::archive()
 
 /* ----------------------------------------------------------------------
    compare this request to other request
-   identical means all params set by requester are the same
+   identical means all params set by requestor are the same
    compare to original values in other if Neighbor may have changed them
    return 1 if identical, 0 if not
 ------------------------------------------------------------------------- */
@@ -100,10 +100,15 @@ int NeighRequest::identical(NeighRequest *other)
   int same = 1;
 
   // set same = 0 if old list was never processed
-
+  // use of requestor_instance and instance counter
+  //   prevents an old fix from being unfix/refix in same memory location
+  //   and appearing to be old, when it is really new
+  //   only needed for classes with persistent neigh lists: Fix, Compute, Pair
+  
   if (other->unprocessed) same = 0;
 
   if (requestor != other->requestor) same = 0;
+  if (requestor_instance != other->requestor_instance) same = 0;
   if (id != other->id) same = 0;
 
   if (pair != other->pair) same = 0;
diff --git a/src/neigh_request.h b/src/neigh_request.h
index 41fa951fee..53ca2b797c 100644
--- a/src/neigh_request.h
+++ b/src/neigh_request.h
@@ -20,11 +20,12 @@ namespace LAMMPS_NS {
 
 class NeighRequest : protected Pointers {
  public:
-  void *requestor;       // class that made request
-  int id;                // ID of request
-                         // used to track multiple requests from one class
-  int unprocessed;       // 1 when first requested
-                         // 0 after processed by Neighbor class
+  void *requestor;          // class that made request
+  int requestor_instance;   // instance of that class (only Fix, Compute, Pair)
+  int id;                   // ID of request as stored by requestor
+                            // used to track multiple requests from one class
+  int unprocessed;          // 1 when first requested
+                            // 0 after processed by Neighbor class
 
   // which class is requesting the list, one flag is 1, others are 0
 
@@ -100,7 +101,7 @@ class NeighRequest : protected Pointers {
 
   int otherlist;         // index of other list to copy or skip from
 
-  // original params by requester
+  // original params by requestor
   // stored to compare against in identical() in case Neighbor changes them
 
   int half_original;
diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index faf3f01a0f..f9389a47cf 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -908,7 +908,7 @@ void Neighbor::init()
 
 /* ---------------------------------------------------------------------- */
 
-int Neighbor::request(void *requestor)
+int Neighbor::request(void *requestor, int instance)
 {
   if (nrequest == maxrequest) {
     maxrequest += RQDELTA;
@@ -919,6 +919,7 @@ int Neighbor::request(void *requestor)
 
   requests[nrequest] = new NeighRequest(lmp);
   requests[nrequest]->requestor = requestor;
+  requests[nrequest]->requestor_instance = instance;
   nrequest++;
   return nrequest-1;
 }
diff --git a/src/neighbor.h b/src/neighbor.h
index 51add41c1b..8c90569dfd 100644
--- a/src/neighbor.h
+++ b/src/neighbor.h
@@ -71,7 +71,7 @@ class Neighbor : protected Pointers {
   Neighbor(class LAMMPS *);
   virtual ~Neighbor();
   virtual void init();
-  int request(void *);              // another class requests a neighbor list
+  int request(void *, int instance=0);  // another class requests a neigh list
   void print_lists_of_lists();      // debug print out
   int decide();                     // decide whether to build or not
   virtual int check_distance();     // check max distance moved since last build
diff --git a/src/pair.cpp b/src/pair.cpp
index f3986a3b1f..42ad10032b 100644
--- a/src/pair.cpp
+++ b/src/pair.cpp
@@ -44,10 +44,16 @@ using namespace LAMMPS_NS;
 
 enum{NONE,RLINEAR,RSQ,BMP};
 
+// allocate space for static class instance variable and initialize it
+
+int Pair::instance_total = 0;
+
 /* ---------------------------------------------------------------------- */
 
 Pair::Pair(LAMMPS *lmp) : Pointers(lmp)
 {
+  instance_me = instance_total++;
+
   THIRD = 1.0/3.0;
 
   eng_vdwl = eng_coul = 0.0;
@@ -70,7 +76,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp)
   ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = dipoleflag = 0;
   reinitflag = 1;
 
-  // pair_modify settings
+  // pair_modify settingsx
 
   compute_flag = 1;
   manybody_flag = 0;
@@ -246,7 +252,6 @@ void Pair::reinit()
   if (!reinitflag)
     error->all(FLERR,"Fix adapt interface to this pair style not supported");
 
-
   etail = ptail = 0.0;
 
   for (int i = 1; i <= atom->ntypes; i++)
@@ -273,7 +278,7 @@ void Pair::reinit()
 
 void Pair::init_style()
 {
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/pair.h b/src/pair.h
index a29186ff4c..d58b79de9d 100644
--- a/src/pair.h
+++ b/src/pair.h
@@ -30,6 +30,8 @@ class Pair : protected Pointers {
   friend class ThrOMP;
 
  public:
+  static int instance_total;     // # of Pair classes ever instantiated
+
   double eng_vdwl,eng_coul;      // accumulated energies
   double virial[6];              // accumulated virial
   double *eatom,**vatom;         // accumulated per-atom energy/virial
@@ -182,6 +184,8 @@ class Pair : protected Pointers {
   virtual unsigned int data_mask_ext() {return datamask_ext;}
 
  protected:
+  int instance_me;        // which Pair class instantiation I am
+
   enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER};   // mixing options
 
   int special_lj[4];           // copied from force->special_lj for Kokkos
diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp
index 3c7a51633a..e24f9788ee 100644
--- a/src/pair_hybrid.cpp
+++ b/src/pair_hybrid.cpp
@@ -431,7 +431,7 @@ void PairHybrid::init_style()
   for (i = 0; i < neighbor->nrequest; i++) {
     if (!neighbor->requests[i]->pair) continue;
 
-    // istyle = associated sub-style
+    // istyle = associated sub-style for that request
 
     for (istyle = 0; istyle < nstyles; istyle++)
       if (styles[istyle] == neighbor->requests[i]->requestor) break;
@@ -582,7 +582,7 @@ void PairHybrid::modify_requests()
 
     if (j < neighbor->nrequest) irq->otherlist = j;
     else {
-      int newrequest = neighbor->request(this);
+      int newrequest = neighbor->request(this,instance_me);
       neighbor->requests[newrequest]->copy_request(irq);
       irq->otherlist = newrequest;
     }
@@ -725,7 +725,7 @@ void PairHybrid::modify_params(int narg, char **arg)
         if (strcmp(arg[1],keywords[m]) == 0 && multiflag == multiple[m]) break;
       if (m == nstyles) 
         error->all(FLERR,"Unknown pair_modify hybrid sub-style");
-      Pair::modify_params(narg-2,&arg[3]);
+      Pair::modify_params(narg-3,&arg[3]);
       styles[m]->modify_params(narg-3,&arg[3]);
     }
     
diff --git a/src/pair_lj_cut.cpp b/src/pair_lj_cut.cpp
index 8e4219c53d..8426862e04 100644
--- a/src/pair_lj_cut.cpp
+++ b/src/pair_lj_cut.cpp
@@ -490,32 +490,32 @@ void PairLJCut::init_style()
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
 
-    if (respa == 0) irequest = neighbor->request(this);
+    if (respa == 0) irequest = neighbor->request(this,instance_me);
     else if (respa == 1) {
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 1;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 3;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respaouter = 1;
     } else {
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 1;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 2;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respamiddle = 1;
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 3;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respaouter = 1;
     }
 
-  } else irequest = neighbor->request(this);
+  } else irequest = neighbor->request(this,instance_me);
 
   // set rRESPA cutoffs
 
-- 
GitLab


From 72ac6ea854008dd90156d312957a725612a7e6eb Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 19 Jan 2015 23:43:48 +0000
Subject: [PATCH 111/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12956
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MC/fix_bond_create.cpp             | 2 +-
 src/MC/fix_bond_swap.cpp               | 2 +-
 src/MISC/fix_orient_fcc.cpp            | 2 +-
 src/PERI/fix_peri_neigh.cpp            | 2 +-
 src/SNAP/compute_sna_atom.cpp          | 2 +-
 src/SNAP/compute_snad_atom.cpp         | 2 +-
 src/SNAP/compute_snav_atom.cpp         | 2 +-
 src/USER-ATC/fix_atc.cpp               | 2 +-
 src/USER-MISC/compute_ackland_atom.cpp | 2 +-
 src/USER-MISC/compute_basal_atom.cpp   | 2 +-
 src/USER-OMP/fix_peri_neigh_omp.cpp    | 2 +-
 src/compute_centro_atom.cpp            | 2 +-
 src/compute_cluster_atom.cpp           | 2 +-
 src/compute_cna_atom.cpp               | 2 +-
 src/compute_contact_atom.cpp           | 2 +-
 src/compute_coord_atom.cpp             | 2 +-
 src/compute_group_group.cpp            | 2 +-
 src/compute_pair_local.cpp             | 2 +-
 src/compute_property_local.cpp         | 2 +-
 src/compute_rdf.cpp                    | 2 +-
 src/delete_atoms.cpp                   | 2 +-
 21 files changed, 21 insertions(+), 21 deletions(-)

diff --git a/src/MC/fix_bond_create.cpp b/src/MC/fix_bond_create.cpp
index b8fe0da4b3..6b1041a2da 100755
--- a/src/MC/fix_bond_create.cpp
+++ b/src/MC/fix_bond_create.cpp
@@ -246,7 +246,7 @@ void FixBondCreate::init()
 
   // need a half neighbor list, built every Nevery steps
 
-  int irequest = neighbor->request((void *) this);
+  int irequest = neighbor->request(this);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->fix = 1;
   neighbor->requests[irequest]->occasional = 1;
diff --git a/src/MC/fix_bond_swap.cpp b/src/MC/fix_bond_swap.cpp
index 12cb8e639c..aaa9befee5 100644
--- a/src/MC/fix_bond_swap.cpp
+++ b/src/MC/fix_bond_swap.cpp
@@ -166,7 +166,7 @@ void FixBondSwap::init()
 
   // need a half neighbor list, built every Nevery steps
 
-  int irequest = neighbor->request((void *) this);
+  int irequest = neighbor->request(this);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->fix = 1;
   neighbor->requests[irequest]->occasional = 1;
diff --git a/src/MISC/fix_orient_fcc.cpp b/src/MISC/fix_orient_fcc.cpp
index 70a1873016..1813b5dab6 100644
--- a/src/MISC/fix_orient_fcc.cpp
+++ b/src/MISC/fix_orient_fcc.cpp
@@ -212,7 +212,7 @@ void FixOrientFCC::init()
 
   // need a full neighbor list, built whenever re-neighboring occurs
 
-  int irequest = neighbor->request((void *) this);
+  int irequest = neighbor->request(this);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->fix = 1;
   neighbor->requests[irequest]->half = 0;
diff --git a/src/PERI/fix_peri_neigh.cpp b/src/PERI/fix_peri_neigh.cpp
index 226d351272..922986c302 100644
--- a/src/PERI/fix_peri_neigh.cpp
+++ b/src/PERI/fix_peri_neigh.cpp
@@ -119,7 +119,7 @@ void FixPeriNeigh::init()
 
   // need a full neighbor list once
 
-  int irequest = neighbor->request((void *) this);
+  int irequest = neighbor->request(this);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->fix  = 1;
   neighbor->requests[irequest]->half = 0;
diff --git a/src/SNAP/compute_sna_atom.cpp b/src/SNAP/compute_sna_atom.cpp
index c055350a88..15640c5f7c 100644
--- a/src/SNAP/compute_sna_atom.cpp
+++ b/src/SNAP/compute_sna_atom.cpp
@@ -147,7 +147,7 @@ void ComputeSNAAtom::init()
 
   // need an occasional full neighbor list
 
-  int irequest = neighbor->request((void *) this);
+  int irequest = neighbor->request(this);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->compute = 1;
   neighbor->requests[irequest]->half = 0;
diff --git a/src/SNAP/compute_snad_atom.cpp b/src/SNAP/compute_snad_atom.cpp
index 10e426a3c6..cb0f9e045c 100644
--- a/src/SNAP/compute_snad_atom.cpp
+++ b/src/SNAP/compute_snad_atom.cpp
@@ -141,7 +141,7 @@ void ComputeSNADAtom::init()
 
   // need an occasional full neighbor list
 
-  int irequest = neighbor->request((void *) this);
+  int irequest = neighbor->request(this);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->compute = 1;
   neighbor->requests[irequest]->half = 0;
diff --git a/src/SNAP/compute_snav_atom.cpp b/src/SNAP/compute_snav_atom.cpp
index d1a0285bc7..4e1eaf130d 100644
--- a/src/SNAP/compute_snav_atom.cpp
+++ b/src/SNAP/compute_snav_atom.cpp
@@ -144,7 +144,7 @@ void ComputeSNAVAtom::init()
 
   // need an occasional full neighbor list
 
-  int irequest = neighbor->request((void *) this);
+  int irequest = neighbor->request(this);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->compute = 1;
   neighbor->requests[irequest]->half = 0;
diff --git a/src/USER-ATC/fix_atc.cpp b/src/USER-ATC/fix_atc.cpp
index a540e08301..12d4a7c28d 100644
--- a/src/USER-ATC/fix_atc.cpp
+++ b/src/USER-ATC/fix_atc.cpp
@@ -564,7 +564,7 @@ int FixATC::modify_param(int narg, char** arg)
 void FixATC::init()
 {
   // Guarantee construction of full neighborlist
-  int irequest = neighbor->request((void *) this);
+  int irequest = neighbor->request(this);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->fix = 1;
   neighbor->requests[irequest]->half = 0;
diff --git a/src/USER-MISC/compute_ackland_atom.cpp b/src/USER-MISC/compute_ackland_atom.cpp
index 43e67ac8d2..df5161e75e 100644
--- a/src/USER-MISC/compute_ackland_atom.cpp
+++ b/src/USER-MISC/compute_ackland_atom.cpp
@@ -71,7 +71,7 @@ void ComputeAcklandAtom::init()
 {
   // need an occasional full neighbor list
 
-  int irequest = neighbor->request((void *) this);
+  int irequest = neighbor->request(this);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->compute = 1;
   neighbor->requests[irequest]->half = 0;
diff --git a/src/USER-MISC/compute_basal_atom.cpp b/src/USER-MISC/compute_basal_atom.cpp
index 4e9ea9e01c..6052642eb8 100644
--- a/src/USER-MISC/compute_basal_atom.cpp
+++ b/src/USER-MISC/compute_basal_atom.cpp
@@ -69,7 +69,7 @@ void ComputeBasalAtom::init()
 {
   // need an occasional full neighbor list
 
-  int irequest = neighbor->request((void *) this);
+  int irequest = neighbor->request(this);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->compute = 1;
   neighbor->requests[irequest]->half = 0;
diff --git a/src/USER-OMP/fix_peri_neigh_omp.cpp b/src/USER-OMP/fix_peri_neigh_omp.cpp
index 000278c8b7..2aba2665ba 100644
--- a/src/USER-OMP/fix_peri_neigh_omp.cpp
+++ b/src/USER-OMP/fix_peri_neigh_omp.cpp
@@ -40,7 +40,7 @@ void FixPeriNeighOMP::init()
 
   // need a full neighbor list once
 
-  int irequest = neighbor->request((void *) this);
+  int irequest = neighbor->request(this);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->fix  = 1;
   neighbor->requests[irequest]->half = 0;
diff --git a/src/compute_centro_atom.cpp b/src/compute_centro_atom.cpp
index 5e12791b0a..a7f3e9fef0 100644
--- a/src/compute_centro_atom.cpp
+++ b/src/compute_centro_atom.cpp
@@ -80,7 +80,7 @@ void ComputeCentroAtom::init()
 
   // need an occasional full neighbor list
 
-  int irequest = neighbor->request((void *) this);
+  int irequest = neighbor->request(this);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->compute = 1;
   neighbor->requests[irequest]->half = 0;
diff --git a/src/compute_cluster_atom.cpp b/src/compute_cluster_atom.cpp
index 90137fb7a7..993a7dee78 100644
--- a/src/compute_cluster_atom.cpp
+++ b/src/compute_cluster_atom.cpp
@@ -71,7 +71,7 @@ void ComputeClusterAtom::init()
   // need an occasional full neighbor list
   // full required so that pair of atoms on 2 procs both set their clusterID
 
-  int irequest = neighbor->request((void *) this);
+  int irequest = neighbor->request(this);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->compute = 1;
   neighbor->requests[irequest]->half = 0;
diff --git a/src/compute_cna_atom.cpp b/src/compute_cna_atom.cpp
index 0ebd186237..405f17b027 100644
--- a/src/compute_cna_atom.cpp
+++ b/src/compute_cna_atom.cpp
@@ -92,7 +92,7 @@ void ComputeCNAAtom::init()
 
   // need an occasional full neighbor list
 
-  int irequest = neighbor->request((void *) this);
+  int irequest = neighbor->request(this);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->compute = 1;
   neighbor->requests[irequest]->half = 0;
diff --git a/src/compute_contact_atom.cpp b/src/compute_contact_atom.cpp
index 76abb8d6a1..5104dd0c19 100644
--- a/src/compute_contact_atom.cpp
+++ b/src/compute_contact_atom.cpp
@@ -71,7 +71,7 @@ void ComputeContactAtom::init()
 
   // need an occasional neighbor list
 
-  int irequest = neighbor->request((void *) this);
+  int irequest = neighbor->request(this);
   neighbor->requests[irequest]->half = 0;
   neighbor->requests[irequest]->gran = 1;
   neighbor->requests[irequest]->pair = 0;
diff --git a/src/compute_coord_atom.cpp b/src/compute_coord_atom.cpp
index 11742737dd..4efcae8356 100644
--- a/src/compute_coord_atom.cpp
+++ b/src/compute_coord_atom.cpp
@@ -91,7 +91,7 @@ void ComputeCoordAtom::init()
 
   // need an occasional full neighbor list
 
-  int irequest = neighbor->request((void *) this);
+  int irequest = neighbor->request(this);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->compute = 1;
   neighbor->requests[irequest]->half = 0;
diff --git a/src/compute_group_group.cpp b/src/compute_group_group.cpp
index a26e72e2e4..22140f4497 100644
--- a/src/compute_group_group.cpp
+++ b/src/compute_group_group.cpp
@@ -150,7 +150,7 @@ void ComputeGroupGroup::init()
   // need an occasional half neighbor list
 
   if (pairflag) {
-    int irequest = neighbor->request((void *) this);
+    int irequest = neighbor->request(this);
     neighbor->requests[irequest]->pair = 0;
     neighbor->requests[irequest]->compute = 1;
     neighbor->requests[irequest]->occasional = 1;
diff --git a/src/compute_pair_local.cpp b/src/compute_pair_local.cpp
index 2c19e30af7..0f138d531b 100644
--- a/src/compute_pair_local.cpp
+++ b/src/compute_pair_local.cpp
@@ -101,7 +101,7 @@ void ComputePairLocal::init()
 
   // need an occasional half neighbor list
 
-  int irequest = neighbor->request((void *) this);
+  int irequest = neighbor->request(this);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->compute = 1;
   neighbor->requests[irequest]->occasional = 1;
diff --git a/src/compute_property_local.cpp b/src/compute_property_local.cpp
index fdfd052b6b..7746420c10 100644
--- a/src/compute_property_local.cpp
+++ b/src/compute_property_local.cpp
@@ -260,7 +260,7 @@ void ComputePropertyLocal::init()
   // for NEIGH/PAIR need an occasional half neighbor list
 
   if (kindflag == NEIGH || kindflag == PAIR) {
-    int irequest = neighbor->request((void *) this);
+    int irequest = neighbor->request(this);
     neighbor->requests[irequest]->pair = 0;
     neighbor->requests[irequest]->compute = 1;
     neighbor->requests[irequest]->occasional = 1;
diff --git a/src/compute_rdf.cpp b/src/compute_rdf.cpp
index 62dbd3b8af..0893d02328 100644
--- a/src/compute_rdf.cpp
+++ b/src/compute_rdf.cpp
@@ -160,7 +160,7 @@ void ComputeRDF::init()
 
   // need an occasional half neighbor list
 
-  int irequest = neighbor->request((void *) this);
+  int irequest = neighbor->request(this);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->compute = 1;
   neighbor->requests[irequest]->occasional = 1;
diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp
index eafcf4cfca..30838b7d90 100644
--- a/src/delete_atoms.cpp
+++ b/src/delete_atoms.cpp
@@ -254,7 +254,7 @@ void DeleteAtoms::delete_overlap(int narg, char **arg)
 
   // request a full neighbor list for use by this command
 
-  int irequest = neighbor->request((void *) this);
+  int irequest = neighbor->request(this);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->command = 1;
   neighbor->requests[irequest]->half = 0;
-- 
GitLab


From 4a975dd8cf0792d83237a3825782955bec16cece Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 19 Jan 2015 23:49:20 +0000
Subject: [PATCH 112/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12957
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/ASPHERE/pair_gayberne.cpp                      |  2 +-
 src/ASPHERE/pair_line_lj.cpp                       |  2 +-
 src/ASPHERE/pair_resquared.cpp                     |  2 +-
 src/ASPHERE/pair_tri_lj.cpp                        |  2 +-
 src/BODY/pair_body.cpp                             |  2 +-
 src/CLASS2/pair_lj_class2_coul_cut.cpp             |  2 +-
 src/CLASS2/pair_lj_class2_coul_long.cpp            |  2 +-
 src/COLLOID/pair_yukawa_colloid.cpp                |  2 +-
 src/DIPOLE/pair_lj_cut_dipole_cut.cpp              |  2 +-
 src/DIPOLE/pair_lj_cut_dipole_long.cpp             |  2 +-
 src/DIPOLE/pair_lj_long_dipole_long.cpp            |  2 +-
 src/FLD/pair_brownian.cpp                          |  2 +-
 src/FLD/pair_brownian_poly.cpp                     |  2 +-
 src/FLD/pair_lubricate.cpp                         |  2 +-
 src/FLD/pair_lubricateU.cpp                        |  2 +-
 src/FLD/pair_lubricateU_poly.cpp                   |  2 +-
 src/FLD/pair_lubricate_poly.cpp                    |  2 +-
 src/GPU/pair_beck_gpu.cpp                          |  2 +-
 src/GPU/pair_born_coul_long_gpu.cpp                |  2 +-
 src/GPU/pair_born_coul_wolf_gpu.cpp                |  2 +-
 src/GPU/pair_born_gpu.cpp                          |  2 +-
 src/GPU/pair_buck_coul_cut_gpu.cpp                 |  2 +-
 src/GPU/pair_buck_coul_long_gpu.cpp                |  2 +-
 src/GPU/pair_buck_gpu.cpp                          |  2 +-
 src/GPU/pair_colloid_gpu.cpp                       |  2 +-
 src/GPU/pair_coul_cut_gpu.cpp                      |  2 +-
 src/GPU/pair_coul_debye_gpu.cpp                    |  2 +-
 src/GPU/pair_coul_dsf_gpu.cpp                      |  2 +-
 src/GPU/pair_coul_long_gpu.cpp                     |  2 +-
 src/GPU/pair_dpd_gpu.cpp                           |  2 +-
 src/GPU/pair_dpd_tstat_gpu.cpp                     |  2 +-
 src/GPU/pair_eam_gpu.cpp                           |  2 +-
 src/GPU/pair_gauss_gpu.cpp                         |  2 +-
 src/GPU/pair_gayberne_gpu.cpp                      |  2 +-
 src/GPU/pair_lj96_cut_gpu.cpp                      |  2 +-
 src/GPU/pair_lj_charmm_coul_long_gpu.cpp           |  2 +-
 src/GPU/pair_lj_class2_coul_long_gpu.cpp           |  2 +-
 src/GPU/pair_lj_class2_gpu.cpp                     |  2 +-
 src/GPU/pair_lj_cut_coul_cut_gpu.cpp               |  2 +-
 src/GPU/pair_lj_cut_coul_debye_gpu.cpp             |  2 +-
 src/GPU/pair_lj_cut_coul_dsf_gpu.cpp               |  2 +-
 src/GPU/pair_lj_cut_coul_long_gpu.cpp              |  2 +-
 src/GPU/pair_lj_cut_coul_msm_gpu.cpp               |  2 +-
 src/GPU/pair_lj_cut_dipole_cut_gpu.cpp             |  2 +-
 src/GPU/pair_lj_cut_gpu.cpp                        |  2 +-
 src/GPU/pair_lj_expand_gpu.cpp                     |  2 +-
 src/GPU/pair_lj_gromacs_gpu.cpp                    |  2 +-
 src/GPU/pair_lj_sdk_coul_long_gpu.cpp              |  2 +-
 src/GPU/pair_lj_sdk_gpu.cpp                        |  2 +-
 src/GPU/pair_lj_sf_dipole_sf_gpu.cpp               |  2 +-
 src/GPU/pair_mie_cut_gpu.cpp                       |  2 +-
 src/GPU/pair_morse_gpu.cpp                         |  2 +-
 src/GPU/pair_resquared_gpu.cpp                     |  2 +-
 src/GPU/pair_soft_gpu.cpp                          |  2 +-
 src/GPU/pair_sw_gpu.cpp                            |  2 +-
 src/GPU/pair_table_gpu.cpp                         |  2 +-
 src/GPU/pair_yukawa_colloid_gpu.cpp                |  2 +-
 src/GPU/pair_yukawa_gpu.cpp                        |  2 +-
 src/GRANULAR/pair_gran_hooke_history.cpp           |  4 ++--
 src/KIM/pair_kim.cpp                               |  2 +-
 src/KOKKOS/pair_table_kokkos.cpp                   |  2 +-
 src/KSPACE/pair_born_coul_long.cpp                 |  2 +-
 src/KSPACE/pair_buck_coul_long.cpp                 |  2 +-
 src/KSPACE/pair_buck_long_coul_long.cpp            | 14 +++++++-------
 src/KSPACE/pair_coul_long.cpp                      |  2 +-
 src/KSPACE/pair_lj_charmm_coul_long.cpp            | 14 +++++++-------
 src/KSPACE/pair_lj_cut_coul_long.cpp               | 14 +++++++-------
 src/KSPACE/pair_lj_long_coul_long.cpp              | 14 +++++++-------
 src/MANYBODY/pair_adp.cpp                          |  2 +-
 src/MANYBODY/pair_airebo.cpp                       |  2 +-
 src/MANYBODY/pair_bop.cpp                          |  2 +-
 src/MANYBODY/pair_comb.cpp                         |  2 +-
 src/MANYBODY/pair_comb3.cpp                        |  2 +-
 src/MANYBODY/pair_eam.cpp                          |  2 +-
 src/MANYBODY/pair_eim.cpp                          |  2 +-
 src/MANYBODY/pair_lcbop.cpp                        |  2 +-
 src/MANYBODY/pair_nb3b_harmonic.cpp                |  2 +-
 src/MANYBODY/pair_sw.cpp                           |  2 +-
 src/MANYBODY/pair_tersoff.cpp                      |  2 +-
 src/MC/fix_bond_create.cpp                         |  2 +-
 src/MC/fix_bond_swap.cpp                           |  2 +-
 src/MEAM/pair_meam.cpp                             |  4 ++--
 src/MISC/fix_orient_fcc.cpp                        |  2 +-
 src/MISC/pair_nm_cut_coul_cut.cpp                  |  2 +-
 src/MISC/pair_nm_cut_coul_long.cpp                 |  2 +-
 src/MOLECULE/pair_hbond_dreiding_lj.cpp            |  2 +-
 src/MOLECULE/pair_hbond_dreiding_morse.cpp         |  2 +-
 src/MOLECULE/pair_lj_charmm_coul_charmm.cpp        |  2 +-
 src/MOLECULE/pair_lj_cut_tip4p_cut.cpp             |  2 +-
 src/MOLECULE/pair_tip4p_cut.cpp                    |  2 +-
 src/PERI/fix_peri_neigh.cpp                        |  2 +-
 src/PERI/pair_peri_eps.cpp                         |  2 +-
 src/PERI/pair_peri_lps.cpp                         |  2 +-
 src/PERI/pair_peri_pmb.cpp                         |  2 +-
 src/PERI/pair_peri_ves.cpp                         |  2 +-
 src/QEQ/fix_qeq_dynamic.cpp                        |  2 +-
 src/QEQ/fix_qeq_point.cpp                          |  2 +-
 src/QEQ/fix_qeq_shielded.cpp                       |  2 +-
 src/QEQ/fix_qeq_slater.cpp                         |  2 +-
 src/REAX/pair_reax.cpp                             |  2 +-
 src/SNAP/compute_sna_atom.cpp                      |  2 +-
 src/SNAP/compute_snad_atom.cpp                     |  2 +-
 src/SNAP/compute_snav_atom.cpp                     |  2 +-
 src/SNAP/pair_snap.cpp                             |  2 +-
 src/USER-ATC/fix_atc.cpp                           |  2 +-
 src/USER-AWPMD/pair_awpmd_cut.cpp                  |  4 ++--
 src/USER-CG-CMM/pair_lj_sdk_coul_long.cpp          |  2 +-
 src/USER-CUDA/pair_born_coul_long_cuda.cpp         |  2 +-
 src/USER-CUDA/pair_buck_coul_cut_cuda.cpp          |  2 +-
 src/USER-CUDA/pair_buck_coul_long_cuda.cpp         |  2 +-
 src/USER-CUDA/pair_buck_cuda.cpp                   |  2 +-
 src/USER-CUDA/pair_eam_cuda.cpp                    |  2 +-
 src/USER-CUDA/pair_gran_hooke_cuda.cpp             |  2 +-
 src/USER-CUDA/pair_lj96_cut_cuda.cpp               |  2 +-
 src/USER-CUDA/pair_lj_charmm_coul_charmm_cuda.cpp  |  2 +-
 .../pair_lj_charmm_coul_charmm_implicit_cuda.cpp   |  2 +-
 src/USER-CUDA/pair_lj_charmm_coul_long_cuda.cpp    |  2 +-
 src/USER-CUDA/pair_lj_class2_coul_cut_cuda.cpp     |  2 +-
 src/USER-CUDA/pair_lj_class2_coul_long_cuda.cpp    |  2 +-
 src/USER-CUDA/pair_lj_class2_cuda.cpp              |  2 +-
 src/USER-CUDA/pair_lj_cut_coul_cut_cuda.cpp        |  2 +-
 src/USER-CUDA/pair_lj_cut_coul_debye_cuda.cpp      |  2 +-
 src/USER-CUDA/pair_lj_cut_coul_long_cuda.cpp       | 14 +++++++-------
 src/USER-CUDA/pair_lj_cut_cuda.cpp                 |  2 +-
 src/USER-CUDA/pair_lj_cut_experimental_cuda.cpp    |  2 +-
 src/USER-CUDA/pair_lj_expand_cuda.cpp              |  2 +-
 .../pair_lj_gromacs_coul_gromacs_cuda.cpp          |  2 +-
 src/USER-CUDA/pair_lj_gromacs_cuda.cpp             |  2 +-
 src/USER-CUDA/pair_lj_sdk_coul_long_cuda.cpp       |  2 +-
 src/USER-CUDA/pair_lj_sdk_cuda.cpp                 |  2 +-
 src/USER-CUDA/pair_lj_smooth_cuda.cpp              |  2 +-
 src/USER-CUDA/pair_morse_cuda.cpp                  |  2 +-
 src/USER-CUDA/pair_sw_cuda.cpp                     |  2 +-
 src/USER-CUDA/pair_tersoff_cuda.cpp                |  2 +-
 src/USER-EFF/pair_eff_cut.cpp                      |  2 +-
 src/USER-FEP/pair_coul_cut_soft.cpp                |  2 +-
 src/USER-FEP/pair_coul_long_soft.cpp               |  2 +-
 src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp     | 14 +++++++-------
 src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp         |  2 +-
 src/USER-FEP/pair_lj_cut_coul_long_soft.cpp        | 14 +++++++-------
 src/USER-FEP/pair_lj_cut_soft.cpp                  | 14 +++++++-------
 src/USER-MISC/compute_ackland_atom.cpp             |  2 +-
 src/USER-MISC/compute_basal_atom.cpp               |  2 +-
 src/USER-MISC/pair_coul_diel.cpp                   |  2 +-
 src/USER-MISC/pair_edip.cpp                        |  2 +-
 src/USER-MISC/pair_lj_sf_dipole_sf.cpp             |  2 +-
 src/USER-MISC/pair_meam_spline.cpp                 |  4 ++--
 src/USER-MISC/pair_meam_sw_spline.cpp              |  4 ++--
 src/USER-MISC/pair_srp.cpp                         |  2 +-
 src/USER-MISC/pair_tersoff_table.cpp               |  2 +-
 src/USER-OMP/fix_peri_neigh_omp.cpp                |  2 +-
 src/USER-OMP/fix_qeq_comb_omp.cpp                  |  2 +-
 src/USER-REAXC/fix_qeq_reax.cpp                    |  2 +-
 src/USER-REAXC/pair_reax_c.cpp                     |  2 +-
 src/USER-SPH/pair_sph_rhosum.cpp                   |  2 +-
 src/compute_centro_atom.cpp                        |  2 +-
 src/compute_cluster_atom.cpp                       |  2 +-
 src/compute_cna_atom.cpp                           |  2 +-
 src/compute_contact_atom.cpp                       |  2 +-
 src/compute_coord_atom.cpp                         |  2 +-
 src/compute_group_group.cpp                        |  2 +-
 src/compute_pair_local.cpp                         |  2 +-
 src/compute_property_local.cpp                     |  2 +-
 src/compute_rdf.cpp                                |  2 +-
 src/pair_born_coul_wolf.cpp                        |  2 +-
 src/pair_buck_coul_cut.cpp                         |  2 +-
 src/pair_coul_cut.cpp                              |  2 +-
 src/pair_coul_dsf.cpp                              |  2 +-
 src/pair_coul_wolf.cpp                             |  2 +-
 src/pair_dpd.cpp                                   |  2 +-
 src/pair_lj96_cut.cpp                              | 14 +++++++-------
 src/pair_lj_cut_coul_cut.cpp                       |  2 +-
 src/pair_lj_cut_coul_dsf.cpp                       |  2 +-
 src/pair_lj_gromacs_coul_gromacs.cpp               |  2 +-
 src/pair_mie_cut.cpp                               | 14 +++++++-------
 src/pair_zbl.cpp                                   |  2 +-
 176 files changed, 241 insertions(+), 241 deletions(-)

diff --git a/src/ASPHERE/pair_gayberne.cpp b/src/ASPHERE/pair_gayberne.cpp
index 289adef7f9..b22a4fc70f 100755
--- a/src/ASPHERE/pair_gayberne.cpp
+++ b/src/ASPHERE/pair_gayberne.cpp
@@ -350,7 +350,7 @@ void PairGayBerne::init_style()
   avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
   if (!avec) error->all(FLERR,"Pair gayberne requires atom style ellipsoid");
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 
   // per-type shape precalculations
   // require that atom shapes are identical within each type
diff --git a/src/ASPHERE/pair_line_lj.cpp b/src/ASPHERE/pair_line_lj.cpp
index 219a8ea971..7f97902c57 100644
--- a/src/ASPHERE/pair_line_lj.cpp
+++ b/src/ASPHERE/pair_line_lj.cpp
@@ -390,7 +390,7 @@ void PairLineLJ::init_style()
   avec = (AtomVecLine *) atom->style_match("line");
   if (!avec) error->all(FLERR,"Pair line/lj requires atom style line");
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/ASPHERE/pair_resquared.cpp b/src/ASPHERE/pair_resquared.cpp
index 9764fe61dd..adf8c54660 100755
--- a/src/ASPHERE/pair_resquared.cpp
+++ b/src/ASPHERE/pair_resquared.cpp
@@ -321,7 +321,7 @@ void PairRESquared::init_style()
   avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
   if (!avec) error->all(FLERR,"Pair resquared requires atom style ellipsoid");
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 
   // per-type shape precalculations
   // require that atom shapes are identical within each type
diff --git a/src/ASPHERE/pair_tri_lj.cpp b/src/ASPHERE/pair_tri_lj.cpp
index 72e6588a24..257341e602 100644
--- a/src/ASPHERE/pair_tri_lj.cpp
+++ b/src/ASPHERE/pair_tri_lj.cpp
@@ -474,7 +474,7 @@ void PairTriLJ::init_style()
   avec = (AtomVecTri *) atom->style_match("tri");
   if (!avec) error->all(FLERR,"Pair tri/lj requires atom style tri");
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 }
  
 /* ----------------------------------------------------------------------
diff --git a/src/BODY/pair_body.cpp b/src/BODY/pair_body.cpp
index 494bc49243..4d565e0ed1 100644
--- a/src/BODY/pair_body.cpp
+++ b/src/BODY/pair_body.cpp
@@ -423,7 +423,7 @@ void PairBody::init_style()
     error->all(FLERR,"Pair body requires body style nparticle");
   bptr = (BodyNparticle *) avec->bptr;
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/CLASS2/pair_lj_class2_coul_cut.cpp b/src/CLASS2/pair_lj_class2_coul_cut.cpp
index b4ede4e976..7f851fd239 100644
--- a/src/CLASS2/pair_lj_class2_coul_cut.cpp
+++ b/src/CLASS2/pair_lj_class2_coul_cut.cpp
@@ -253,7 +253,7 @@ void PairLJClass2CoulCut::init_style()
   if (!atom->q_flag)
     error->all(FLERR,"Pair style lj/class2/coul/cut requires atom attribute q");
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/CLASS2/pair_lj_class2_coul_long.cpp b/src/CLASS2/pair_lj_class2_coul_long.cpp
index 60c3ca7e04..2460515b98 100644
--- a/src/CLASS2/pair_lj_class2_coul_long.cpp
+++ b/src/CLASS2/pair_lj_class2_coul_long.cpp
@@ -287,7 +287,7 @@ void PairLJClass2CoulLong::init_style()
     error->all(FLERR,
                "Pair style lj/class2/coul/long requires atom attribute q");
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 
   cut_coulsq = cut_coul * cut_coul;
 
diff --git a/src/COLLOID/pair_yukawa_colloid.cpp b/src/COLLOID/pair_yukawa_colloid.cpp
index b0b33c46eb..13d632526f 100644
--- a/src/COLLOID/pair_yukawa_colloid.cpp
+++ b/src/COLLOID/pair_yukawa_colloid.cpp
@@ -126,7 +126,7 @@ void PairYukawaColloid::init_style()
   if (!atom->sphere_flag)
     error->all(FLERR,"Pair yukawa/colloid requires atom style sphere");
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 
   // require that atom radii are identical within each type
 
diff --git a/src/DIPOLE/pair_lj_cut_dipole_cut.cpp b/src/DIPOLE/pair_lj_cut_dipole_cut.cpp
index b0c247b667..d874348718 100755
--- a/src/DIPOLE/pair_lj_cut_dipole_cut.cpp
+++ b/src/DIPOLE/pair_lj_cut_dipole_cut.cpp
@@ -361,7 +361,7 @@ void PairLJCutDipoleCut::init_style()
   if (!atom->q_flag || !atom->mu_flag || !atom->torque_flag)
     error->all(FLERR,"Pair dipole/cut requires atom attributes q, mu, torque");
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/DIPOLE/pair_lj_cut_dipole_long.cpp b/src/DIPOLE/pair_lj_cut_dipole_long.cpp
index 2796b54ac1..60190ce905 100755
--- a/src/DIPOLE/pair_lj_cut_dipole_long.cpp
+++ b/src/DIPOLE/pair_lj_cut_dipole_long.cpp
@@ -456,7 +456,7 @@ void PairLJCutDipoleLong::init_style()
 
   cut_coulsq = cut_coul * cut_coul;
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/DIPOLE/pair_lj_long_dipole_long.cpp b/src/DIPOLE/pair_lj_long_dipole_long.cpp
index b476cfceee..7253dd3c13 100755
--- a/src/DIPOLE/pair_lj_long_dipole_long.cpp
+++ b/src/DIPOLE/pair_lj_long_dipole_long.cpp
@@ -240,7 +240,7 @@ void PairLJLongDipoleLong::init_style()
   if (!atom->torque && (ewald_order&(1<<3)))
     error->all(FLERR,"Pair lj/long/dipole/long requires atom attributes mu, torque");
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 
   cut_coulsq = cut_coul * cut_coul;
 
diff --git a/src/FLD/pair_brownian.cpp b/src/FLD/pair_brownian.cpp
index 47281b4c42..3aa96288ba 100755
--- a/src/FLD/pair_brownian.cpp
+++ b/src/FLD/pair_brownian.cpp
@@ -463,7 +463,7 @@ void PairBrownian::init_style()
                    "Pair brownian needs newton pair on for "
                    "momentum conservation");
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 
   // insure all particles are finite-size
   // for pair hybrid, should limit test to types using the pair style
diff --git a/src/FLD/pair_brownian_poly.cpp b/src/FLD/pair_brownian_poly.cpp
index 6c18f87f0b..c0a958ea7d 100644
--- a/src/FLD/pair_brownian_poly.cpp
+++ b/src/FLD/pair_brownian_poly.cpp
@@ -345,7 +345,7 @@ void PairBrownianPoly::init_style()
     if (radius[i] == 0.0)
       error->one(FLERR,"Pair brownian/poly requires extended particles");
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->half = 0;
   neighbor->requests[irequest]->full = 1;
 
diff --git a/src/FLD/pair_lubricate.cpp b/src/FLD/pair_lubricate.cpp
index 7feb915e67..79046e445d 100755
--- a/src/FLD/pair_lubricate.cpp
+++ b/src/FLD/pair_lubricate.cpp
@@ -543,7 +543,7 @@ void PairLubricate::init_style()
   if (comm->ghost_velocity == 0)
     error->all(FLERR,"Pair lubricate requires ghost atoms store velocity");
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 
   // require that atom radii are identical within each type
   // require monodisperse system with same radii for all types
diff --git a/src/FLD/pair_lubricateU.cpp b/src/FLD/pair_lubricateU.cpp
index 2a4bbf7fe0..66e9ab1400 100644
--- a/src/FLD/pair_lubricateU.cpp
+++ b/src/FLD/pair_lubricateU.cpp
@@ -1773,7 +1773,7 @@ void PairLubricateU::init_style()
   if (comm->ghost_velocity == 0)
     error->all(FLERR,"Pair lubricateU requires ghost atoms store velocity");
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 
   // require that atom radii are identical within each type
   // require monodisperse system with same radii for all types
diff --git a/src/FLD/pair_lubricateU_poly.cpp b/src/FLD/pair_lubricateU_poly.cpp
index f78d149522..02734c058b 100644
--- a/src/FLD/pair_lubricateU_poly.cpp
+++ b/src/FLD/pair_lubricateU_poly.cpp
@@ -1228,7 +1228,7 @@ void PairLubricateUPoly::init_style()
     RS0 = 20.0/3.0*MY_PI*mu*(1.0 + 3.64*vol_f - 6.95*vol_f*vol_f);
   }
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->half = 0;
   neighbor->requests[irequest]->full = 1;
 }
diff --git a/src/FLD/pair_lubricate_poly.cpp b/src/FLD/pair_lubricate_poly.cpp
index 5d1b5b8da0..937c5a315a 100644
--- a/src/FLD/pair_lubricate_poly.cpp
+++ b/src/FLD/pair_lubricate_poly.cpp
@@ -446,7 +446,7 @@ void PairLubricatePoly::init_style()
     if (radius[i] == 0.0)
       error->one(FLERR,"Pair lubricate/poly requires extended particles");
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->half = 0;
   neighbor->requests[irequest]->full = 1;
 
diff --git a/src/GPU/pair_beck_gpu.cpp b/src/GPU/pair_beck_gpu.cpp
index 6f52b3eb8a..614c088b03 100644
--- a/src/GPU/pair_beck_gpu.cpp
+++ b/src/GPU/pair_beck_gpu.cpp
@@ -155,7 +155,7 @@ void PairBeckGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GPU/pair_born_coul_long_gpu.cpp b/src/GPU/pair_born_coul_long_gpu.cpp
index b774665e97..cabdaeeeaa 100644
--- a/src/GPU/pair_born_coul_long_gpu.cpp
+++ b/src/GPU/pair_born_coul_long_gpu.cpp
@@ -190,7 +190,7 @@ void PairBornCoulLongGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GPU/pair_born_coul_wolf_gpu.cpp b/src/GPU/pair_born_coul_wolf_gpu.cpp
index 05debf4ef7..5d09b0325f 100644
--- a/src/GPU/pair_born_coul_wolf_gpu.cpp
+++ b/src/GPU/pair_born_coul_wolf_gpu.cpp
@@ -175,7 +175,7 @@ void PairBornCoulWolfGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   } 
diff --git a/src/GPU/pair_born_gpu.cpp b/src/GPU/pair_born_gpu.cpp
index 4b33535334..4df91fde15 100644
--- a/src/GPU/pair_born_gpu.cpp
+++ b/src/GPU/pair_born_gpu.cpp
@@ -159,7 +159,7 @@ void PairBornGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GPU/pair_buck_coul_cut_gpu.cpp b/src/GPU/pair_buck_coul_cut_gpu.cpp
index 1afba42531..e00fb88c02 100644
--- a/src/GPU/pair_buck_coul_cut_gpu.cpp
+++ b/src/GPU/pair_buck_coul_cut_gpu.cpp
@@ -163,7 +163,7 @@ void PairBuckCoulCutGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GPU/pair_buck_coul_long_gpu.cpp b/src/GPU/pair_buck_coul_long_gpu.cpp
index caa45e6537..108596c319 100644
--- a/src/GPU/pair_buck_coul_long_gpu.cpp
+++ b/src/GPU/pair_buck_coul_long_gpu.cpp
@@ -184,7 +184,7 @@ void PairBuckCoulLongGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GPU/pair_buck_gpu.cpp b/src/GPU/pair_buck_gpu.cpp
index a30164bac7..de64bfd90c 100644
--- a/src/GPU/pair_buck_gpu.cpp
+++ b/src/GPU/pair_buck_gpu.cpp
@@ -156,7 +156,7 @@ void PairBuckGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GPU/pair_colloid_gpu.cpp b/src/GPU/pair_colloid_gpu.cpp
index 77dbdb344b..1b164df8f6 100644
--- a/src/GPU/pair_colloid_gpu.cpp
+++ b/src/GPU/pair_colloid_gpu.cpp
@@ -168,7 +168,7 @@ void PairColloidGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GPU/pair_coul_cut_gpu.cpp b/src/GPU/pair_coul_cut_gpu.cpp
index fb0edafae0..04345b9209 100644
--- a/src/GPU/pair_coul_cut_gpu.cpp
+++ b/src/GPU/pair_coul_cut_gpu.cpp
@@ -161,7 +161,7 @@ void PairCoulCutGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GPU/pair_coul_debye_gpu.cpp b/src/GPU/pair_coul_debye_gpu.cpp
index e4aa503dca..19ae6b3162 100644
--- a/src/GPU/pair_coul_debye_gpu.cpp
+++ b/src/GPU/pair_coul_debye_gpu.cpp
@@ -163,7 +163,7 @@ void PairCoulDebyeGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GPU/pair_coul_dsf_gpu.cpp b/src/GPU/pair_coul_dsf_gpu.cpp
index 3fd13ccad0..8b5985e8c6 100644
--- a/src/GPU/pair_coul_dsf_gpu.cpp
+++ b/src/GPU/pair_coul_dsf_gpu.cpp
@@ -180,7 +180,7 @@ void PairCoulDSFGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GPU/pair_coul_long_gpu.cpp b/src/GPU/pair_coul_long_gpu.cpp
index 76ee538da4..9bc5286078 100644
--- a/src/GPU/pair_coul_long_gpu.cpp
+++ b/src/GPU/pair_coul_long_gpu.cpp
@@ -170,7 +170,7 @@ void PairCoulLongGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GPU/pair_dpd_gpu.cpp b/src/GPU/pair_dpd_gpu.cpp
index 552e598f4c..dacdaa5e56 100644
--- a/src/GPU/pair_dpd_gpu.cpp
+++ b/src/GPU/pair_dpd_gpu.cpp
@@ -303,7 +303,7 @@ void PairDPDGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GPU/pair_dpd_tstat_gpu.cpp b/src/GPU/pair_dpd_tstat_gpu.cpp
index 84fdf43665..b5233027f9 100644
--- a/src/GPU/pair_dpd_tstat_gpu.cpp
+++ b/src/GPU/pair_dpd_tstat_gpu.cpp
@@ -320,7 +320,7 @@ void PairDPDTstatGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GPU/pair_eam_gpu.cpp b/src/GPU/pair_eam_gpu.cpp
index adb8590038..c9aba74c25 100644
--- a/src/GPU/pair_eam_gpu.cpp
+++ b/src/GPU/pair_eam_gpu.cpp
@@ -181,7 +181,7 @@ void PairEAMGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GPU/pair_gauss_gpu.cpp b/src/GPU/pair_gauss_gpu.cpp
index 2065c927fd..c7b47131a6 100644
--- a/src/GPU/pair_gauss_gpu.cpp
+++ b/src/GPU/pair_gauss_gpu.cpp
@@ -153,7 +153,7 @@ void PairGaussGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GPU/pair_gayberne_gpu.cpp b/src/GPU/pair_gayberne_gpu.cpp
index d696033341..75191f9313 100644
--- a/src/GPU/pair_gayberne_gpu.cpp
+++ b/src/GPU/pair_gayberne_gpu.cpp
@@ -203,7 +203,7 @@ void PairGayBerneGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GPU/pair_lj96_cut_gpu.cpp b/src/GPU/pair_lj96_cut_gpu.cpp
index e870643fb4..7dacbf68bc 100644
--- a/src/GPU/pair_lj96_cut_gpu.cpp
+++ b/src/GPU/pair_lj96_cut_gpu.cpp
@@ -155,7 +155,7 @@ void PairLJ96CutGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp
index 52266d840c..da9974e7f9 100644
--- a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp
@@ -201,7 +201,7 @@ void PairLJCharmmCoulLongGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GPU/pair_lj_class2_coul_long_gpu.cpp b/src/GPU/pair_lj_class2_coul_long_gpu.cpp
index 1bff038864..1ec4f5aa83 100644
--- a/src/GPU/pair_lj_class2_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_class2_coul_long_gpu.cpp
@@ -180,7 +180,7 @@ void PairLJClass2CoulLongGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GPU/pair_lj_class2_gpu.cpp b/src/GPU/pair_lj_class2_gpu.cpp
index 9b97abfd6f..b34fc60700 100644
--- a/src/GPU/pair_lj_class2_gpu.cpp
+++ b/src/GPU/pair_lj_class2_gpu.cpp
@@ -152,7 +152,7 @@ void PairLJClass2GPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp
index 6c79c66117..9a964e3668 100644
--- a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp
@@ -164,7 +164,7 @@ void PairLJCutCoulCutGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp
index e5e6f087db..724d0d9d03 100644
--- a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp
@@ -167,7 +167,7 @@ void PairLJCutCoulDebyeGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp
index 22de6bd186..954b89d770 100644
--- a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp
@@ -182,7 +182,7 @@ void PairLJCutCoulDSFGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GPU/pair_lj_cut_coul_long_gpu.cpp b/src/GPU/pair_lj_cut_coul_long_gpu.cpp
index 166649f6d9..d800759d7f 100644
--- a/src/GPU/pair_lj_cut_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_long_gpu.cpp
@@ -189,7 +189,7 @@ void PairLJCutCoulLongGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp
index 4918d1eee3..4972ce57b1 100644
--- a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp
@@ -176,7 +176,7 @@ void PairLJCutCoulMSMGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp b/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp
index 351873e4e7..348fe44b24 100755
--- a/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp
+++ b/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp
@@ -169,7 +169,7 @@ void PairLJCutDipoleCutGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GPU/pair_lj_cut_gpu.cpp b/src/GPU/pair_lj_cut_gpu.cpp
index 6d0556bb31..39c95df5b6 100644
--- a/src/GPU/pair_lj_cut_gpu.cpp
+++ b/src/GPU/pair_lj_cut_gpu.cpp
@@ -159,7 +159,7 @@ void PairLJCutGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GPU/pair_lj_expand_gpu.cpp b/src/GPU/pair_lj_expand_gpu.cpp
index 20185905e3..1bafd362bd 100644
--- a/src/GPU/pair_lj_expand_gpu.cpp
+++ b/src/GPU/pair_lj_expand_gpu.cpp
@@ -156,7 +156,7 @@ void PairLJExpandGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GPU/pair_lj_gromacs_gpu.cpp b/src/GPU/pair_lj_gromacs_gpu.cpp
index 1b0a52a4cc..ca71a49314 100644
--- a/src/GPU/pair_lj_gromacs_gpu.cpp
+++ b/src/GPU/pair_lj_gromacs_gpu.cpp
@@ -160,7 +160,7 @@ void PairLJGromacsGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp b/src/GPU/pair_lj_sdk_coul_long_gpu.cpp
index 1d35384a73..426b5dfae9 100644
--- a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_sdk_coul_long_gpu.cpp
@@ -194,7 +194,7 @@ void PairLJSDKCoulLongGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GPU/pair_lj_sdk_gpu.cpp b/src/GPU/pair_lj_sdk_gpu.cpp
index fab7682542..e19860d607 100644
--- a/src/GPU/pair_lj_sdk_gpu.cpp
+++ b/src/GPU/pair_lj_sdk_gpu.cpp
@@ -161,7 +161,7 @@ void PairLJSDKGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp b/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp
index c5db426651..81ec6c1d02 100755
--- a/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp
+++ b/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp
@@ -168,7 +168,7 @@ void PairLJSFDipoleSFGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GPU/pair_mie_cut_gpu.cpp b/src/GPU/pair_mie_cut_gpu.cpp
index 1b0be6cbfb..3a6334f85e 100644
--- a/src/GPU/pair_mie_cut_gpu.cpp
+++ b/src/GPU/pair_mie_cut_gpu.cpp
@@ -156,7 +156,7 @@ void PairMIECutGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GPU/pair_morse_gpu.cpp b/src/GPU/pair_morse_gpu.cpp
index feacd1d25e..ad2b3b0b37 100644
--- a/src/GPU/pair_morse_gpu.cpp
+++ b/src/GPU/pair_morse_gpu.cpp
@@ -152,7 +152,7 @@ void PairMorseGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GPU/pair_resquared_gpu.cpp b/src/GPU/pair_resquared_gpu.cpp
index e500785d4a..f26883376c 100644
--- a/src/GPU/pair_resquared_gpu.cpp
+++ b/src/GPU/pair_resquared_gpu.cpp
@@ -201,7 +201,7 @@ void PairRESquaredGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GPU/pair_soft_gpu.cpp b/src/GPU/pair_soft_gpu.cpp
index 71729cf3d2..b36d5d27be 100644
--- a/src/GPU/pair_soft_gpu.cpp
+++ b/src/GPU/pair_soft_gpu.cpp
@@ -157,7 +157,7 @@ void PairSoftGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GPU/pair_sw_gpu.cpp b/src/GPU/pair_sw_gpu.cpp
index 1a395f2875..70e271122d 100644
--- a/src/GPU/pair_sw_gpu.cpp
+++ b/src/GPU/pair_sw_gpu.cpp
@@ -201,7 +201,7 @@ void PairSWGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
     neighbor->requests[irequest]->ghost = 1;
diff --git a/src/GPU/pair_table_gpu.cpp b/src/GPU/pair_table_gpu.cpp
index 18772c82d0..6b1ca065c0 100644
--- a/src/GPU/pair_table_gpu.cpp
+++ b/src/GPU/pair_table_gpu.cpp
@@ -227,7 +227,7 @@ void PairTableGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GPU/pair_yukawa_colloid_gpu.cpp b/src/GPU/pair_yukawa_colloid_gpu.cpp
index 7c1d8dd55b..febdc33040 100644
--- a/src/GPU/pair_yukawa_colloid_gpu.cpp
+++ b/src/GPU/pair_yukawa_colloid_gpu.cpp
@@ -162,7 +162,7 @@ void PairYukawaColloidGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GPU/pair_yukawa_gpu.cpp b/src/GPU/pair_yukawa_gpu.cpp
index df384e6207..5e4a0dc778 100644
--- a/src/GPU/pair_yukawa_gpu.cpp
+++ b/src/GPU/pair_yukawa_gpu.cpp
@@ -154,7 +154,7 @@ void PairYukawaGPU::init_style()
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
diff --git a/src/GRANULAR/pair_gran_hooke_history.cpp b/src/GRANULAR/pair_gran_hooke_history.cpp
index fddba13a97..9c09dcddc4 100644
--- a/src/GRANULAR/pair_gran_hooke_history.cpp
+++ b/src/GRANULAR/pair_gran_hooke_history.cpp
@@ -408,11 +408,11 @@ void PairGranHookeHistory::init_style()
 
   // need a granular neigh list and optionally a granular history neigh list
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->half = 0;
   neighbor->requests[irequest]->gran = 1;
   if (history) {
-    irequest = neighbor->request(this);
+    irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->id = 1;
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->granhistory = 1;
diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index 5319276d1e..082e1ee4bb 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -415,7 +415,7 @@ void PairKIM::init_style()
    // request none, half, or full neighbor list
    // depending on KIM model requirement
 
-   int irequest = neighbor->request(this);
+   int irequest = neighbor->request(this,instance_me);
    if (kim_model_using_cluster)
    {
       neighbor->requests[irequest]->half = 0;
diff --git a/src/KOKKOS/pair_table_kokkos.cpp b/src/KOKKOS/pair_table_kokkos.cpp
index c8c2f50902..dfd6787c95 100644
--- a/src/KOKKOS/pair_table_kokkos.cpp
+++ b/src/KOKKOS/pair_table_kokkos.cpp
@@ -1249,7 +1249,7 @@ void *PairTableKokkos<DeviceType>::extract(const char *str, int &dim)
 template<class DeviceType>
 void PairTableKokkos<DeviceType>::init_style()
 {
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
   neighflag = lmp->kokkos->neighflag;
   int irequest = neighbor->nrequest - 1;
 
diff --git a/src/KSPACE/pair_born_coul_long.cpp b/src/KSPACE/pair_born_coul_long.cpp
index 1c83e0a4b0..35b8b517e5 100644
--- a/src/KSPACE/pair_born_coul_long.cpp
+++ b/src/KSPACE/pair_born_coul_long.cpp
@@ -380,7 +380,7 @@ void PairBornCoulLong::init_style()
     error->all(FLERR,"Pair style requires a KSpace style");
   g_ewald = force->kspace->g_ewald;
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
   
   // setup force tables
 
diff --git a/src/KSPACE/pair_buck_coul_long.cpp b/src/KSPACE/pair_buck_coul_long.cpp
index d49da2dea9..7db7211908 100644
--- a/src/KSPACE/pair_buck_coul_long.cpp
+++ b/src/KSPACE/pair_buck_coul_long.cpp
@@ -357,7 +357,7 @@ void PairBuckCoulLong::init_style()
     error->all(FLERR,"Pair style requires a KSpace style");
   g_ewald = force->kspace->g_ewald;
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
   
   // setup force tables
 
diff --git a/src/KSPACE/pair_buck_long_coul_long.cpp b/src/KSPACE/pair_buck_long_coul_long.cpp
index 342a6c5ed8..3b86921854 100644
--- a/src/KSPACE/pair_buck_long_coul_long.cpp
+++ b/src/KSPACE/pair_buck_long_coul_long.cpp
@@ -243,32 +243,32 @@ void PairBuckLongCoulLong::init_style()
       if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
       if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
 
-      if (respa == 0) irequest = neighbor->request(this);
+      if (respa == 0) irequest = neighbor->request(this,instance_me);
       else if (respa == 1) {
-        irequest = neighbor->request(this);
+        irequest = neighbor->request(this,instance_me);
         neighbor->requests[irequest]->id = 1;
         neighbor->requests[irequest]->half = 0;
         neighbor->requests[irequest]->respainner = 1;
-        irequest = neighbor->request(this);
+        irequest = neighbor->request(this,instance_me);
         neighbor->requests[irequest]->id = 3;
         neighbor->requests[irequest]->half = 0;
         neighbor->requests[irequest]->respaouter = 1;
       } else {
-        irequest = neighbor->request(this);
+        irequest = neighbor->request(this,instance_me);
         neighbor->requests[irequest]->id = 1;
         neighbor->requests[irequest]->half = 0;
         neighbor->requests[irequest]->respainner = 1;
-        irequest = neighbor->request(this);
+        irequest = neighbor->request(this,instance_me);
         neighbor->requests[irequest]->id = 2;
         neighbor->requests[irequest]->half = 0;
         neighbor->requests[irequest]->respamiddle = 1;
-        irequest = neighbor->request(this);
+        irequest = neighbor->request(this,instance_me);
         neighbor->requests[irequest]->id = 3;
         neighbor->requests[irequest]->half = 0;
         neighbor->requests[irequest]->respaouter = 1;
       }
 
-    } else irequest = neighbor->request(this);
+    } else irequest = neighbor->request(this,instance_me);
   }
 
   cut_coulsq = cut_coul * cut_coul;
diff --git a/src/KSPACE/pair_coul_long.cpp b/src/KSPACE/pair_coul_long.cpp
index a0f7d3ee24..84c4854deb 100644
--- a/src/KSPACE/pair_coul_long.cpp
+++ b/src/KSPACE/pair_coul_long.cpp
@@ -237,7 +237,7 @@ void PairCoulLong::init_style()
   if (!atom->q_flag)
     error->all(FLERR,"Pair style lj/cut/coul/long requires atom attribute q");
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 
   cut_coulsq = cut_coul * cut_coul;
 
diff --git a/src/KSPACE/pair_lj_charmm_coul_long.cpp b/src/KSPACE/pair_lj_charmm_coul_long.cpp
index 96f9cfd89c..a92d175cc2 100644
--- a/src/KSPACE/pair_lj_charmm_coul_long.cpp
+++ b/src/KSPACE/pair_lj_charmm_coul_long.cpp
@@ -717,32 +717,32 @@ void PairLJCharmmCoulLong::init_style()
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
 
-    if (respa == 0) irequest = neighbor->request(this);
+    if (respa == 0) irequest = neighbor->request(this,instance_me);
     else if (respa == 1) {
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 1;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 3;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respaouter = 1;
     } else {
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 1;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 2;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respamiddle = 1;
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 3;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respaouter = 1;
     }
 
-  } else irequest = neighbor->request(this);
+  } else irequest = neighbor->request(this,instance_me);
 
   // require cut_lj_inner < cut_lj
 
diff --git a/src/KSPACE/pair_lj_cut_coul_long.cpp b/src/KSPACE/pair_lj_cut_coul_long.cpp
index 427012fa08..87a9c78b1f 100644
--- a/src/KSPACE/pair_lj_cut_coul_long.cpp
+++ b/src/KSPACE/pair_lj_cut_coul_long.cpp
@@ -664,32 +664,32 @@ void PairLJCutCoulLong::init_style()
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
 
-    if (respa == 0) irequest = neighbor->request(this);
+    if (respa == 0) irequest = neighbor->request(this,instance_me);
     else if (respa == 1) {
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 1;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 3;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respaouter = 1;
     } else {
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 1;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 2;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respamiddle = 1;
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 3;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respaouter = 1;
     }
 
-  } else irequest = neighbor->request(this);
+  } else irequest = neighbor->request(this,instance_me);
 
   cut_coulsq = cut_coul * cut_coul;
 
diff --git a/src/KSPACE/pair_lj_long_coul_long.cpp b/src/KSPACE/pair_lj_long_coul_long.cpp
index 32d962581f..06e77482d2 100644
--- a/src/KSPACE/pair_lj_long_coul_long.cpp
+++ b/src/KSPACE/pair_lj_long_coul_long.cpp
@@ -237,32 +237,32 @@ void PairLJLongCoulLong::init_style()
       if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
       if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
 
-      if (respa == 0) irequest = neighbor->request(this);
+      if (respa == 0) irequest = neighbor->request(this,instance_me);
       else if (respa == 1) {
-        irequest = neighbor->request(this);
+        irequest = neighbor->request(this,instance_me);
         neighbor->requests[irequest]->id = 1;
         neighbor->requests[irequest]->half = 0;
         neighbor->requests[irequest]->respainner = 1;
-        irequest = neighbor->request(this);
+        irequest = neighbor->request(this,instance_me);
         neighbor->requests[irequest]->id = 3;
         neighbor->requests[irequest]->half = 0;
         neighbor->requests[irequest]->respaouter = 1;
       } else {
-        irequest = neighbor->request(this);
+        irequest = neighbor->request(this,instance_me);
         neighbor->requests[irequest]->id = 1;
         neighbor->requests[irequest]->half = 0;
         neighbor->requests[irequest]->respainner = 1;
-        irequest = neighbor->request(this);
+        irequest = neighbor->request(this,instance_me);
         neighbor->requests[irequest]->id = 2;
         neighbor->requests[irequest]->half = 0;
         neighbor->requests[irequest]->respamiddle = 1;
-        irequest = neighbor->request(this);
+        irequest = neighbor->request(this,instance_me);
         neighbor->requests[irequest]->id = 3;
         neighbor->requests[irequest]->half = 0;
         neighbor->requests[irequest]->respaouter = 1;
       }
 
-    } else irequest = neighbor->request(this);
+    } else irequest = neighbor->request(this,instance_me);
   }
   cut_coulsq = cut_coul * cut_coul;
 
diff --git a/src/MANYBODY/pair_adp.cpp b/src/MANYBODY/pair_adp.cpp
index d19ffd1ff1..369bcc8c9e 100644
--- a/src/MANYBODY/pair_adp.cpp
+++ b/src/MANYBODY/pair_adp.cpp
@@ -513,7 +513,7 @@ void PairADP::init_style()
   file2array();
   array2spline();
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp
index 98db58ec40..c643bd3b9f 100644
--- a/src/MANYBODY/pair_airebo.cpp
+++ b/src/MANYBODY/pair_airebo.cpp
@@ -216,7 +216,7 @@ void PairAIREBO::init_style()
 
   // need a full neighbor list, including neighbors of ghosts
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->half = 0;
   neighbor->requests[irequest]->full = 1;
   neighbor->requests[irequest]->ghost = 1;
diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp
index c6f5f4bfc8..1017e58b47 100644
--- a/src/MANYBODY/pair_bop.cpp
+++ b/src/MANYBODY/pair_bop.cpp
@@ -617,7 +617,7 @@ void PairBOP::init_style()
 
   // need a full neighbor list and neighbors of ghosts
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->half = 0;
   neighbor->requests[irequest]->full = 1;
   neighbor->requests[irequest]->ghost = 1;
diff --git a/src/MANYBODY/pair_comb.cpp b/src/MANYBODY/pair_comb.cpp
index 0d32eef0f9..be536e9794 100644
--- a/src/MANYBODY/pair_comb.cpp
+++ b/src/MANYBODY/pair_comb.cpp
@@ -542,7 +542,7 @@ void PairComb::init_style()
 
   // need a full neighbor list
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->half = 0;
   neighbor->requests[irequest]->full = 1;
 
diff --git a/src/MANYBODY/pair_comb3.cpp b/src/MANYBODY/pair_comb3.cpp
index 2cc5afe574..8244df3bcc 100644
--- a/src/MANYBODY/pair_comb3.cpp
+++ b/src/MANYBODY/pair_comb3.cpp
@@ -266,7 +266,7 @@ void PairComb3::init_style()
     error->all(FLERR,"Pair style COMB3 requires atom attribute q");
 
   // need a full neighbor list
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->half = 0;
   neighbor->requests[irequest]->full = 1;
   neighbor->requests[irequest]->ghost = 1;
diff --git a/src/MANYBODY/pair_eam.cpp b/src/MANYBODY/pair_eam.cpp
index f6d8f8c6db..f53b6a9e3f 100644
--- a/src/MANYBODY/pair_eam.cpp
+++ b/src/MANYBODY/pair_eam.cpp
@@ -401,7 +401,7 @@ void PairEAM::init_style()
   file2array();
   array2spline();
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/MANYBODY/pair_eim.cpp b/src/MANYBODY/pair_eim.cpp
index 52706e2a65..9206229e9d 100644
--- a/src/MANYBODY/pair_eim.cpp
+++ b/src/MANYBODY/pair_eim.cpp
@@ -432,7 +432,7 @@ void PairEIM::init_style()
   file2array();
   array2spline();
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/MANYBODY/pair_lcbop.cpp b/src/MANYBODY/pair_lcbop.cpp
index 4f9f897495..464f50cacb 100644
--- a/src/MANYBODY/pair_lcbop.cpp
+++ b/src/MANYBODY/pair_lcbop.cpp
@@ -188,7 +188,7 @@ void PairLCBOP::init_style()
 
   // need a full neighbor list, including neighbors of ghosts
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->half = 0;
   neighbor->requests[irequest]->full = 1;
   neighbor->requests[irequest]->ghost = 1;
diff --git a/src/MANYBODY/pair_nb3b_harmonic.cpp b/src/MANYBODY/pair_nb3b_harmonic.cpp
index b3512f5087..b42bb0e9a3 100644
--- a/src/MANYBODY/pair_nb3b_harmonic.cpp
+++ b/src/MANYBODY/pair_nb3b_harmonic.cpp
@@ -296,7 +296,7 @@ void PairNb3bHarmonic::init_style()
 
   // need a full neighbor list
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->half = 0;
   neighbor->requests[irequest]->full = 1;
 }
diff --git a/src/MANYBODY/pair_sw.cpp b/src/MANYBODY/pair_sw.cpp
index 554d524f0d..a4b85177f2 100755
--- a/src/MANYBODY/pair_sw.cpp
+++ b/src/MANYBODY/pair_sw.cpp
@@ -306,7 +306,7 @@ void PairSW::init_style()
 
   // need a full neighbor list
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->half = 0;
   neighbor->requests[irequest]->full = 1;
 }
diff --git a/src/MANYBODY/pair_tersoff.cpp b/src/MANYBODY/pair_tersoff.cpp
index 8982521939..1b921359e3 100755
--- a/src/MANYBODY/pair_tersoff.cpp
+++ b/src/MANYBODY/pair_tersoff.cpp
@@ -346,7 +346,7 @@ void PairTersoff::init_style()
 
   // need a full neighbor list
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->half = 0;
   neighbor->requests[irequest]->full = 1;
 }
diff --git a/src/MC/fix_bond_create.cpp b/src/MC/fix_bond_create.cpp
index 6b1041a2da..9936729390 100755
--- a/src/MC/fix_bond_create.cpp
+++ b/src/MC/fix_bond_create.cpp
@@ -246,7 +246,7 @@ void FixBondCreate::init()
 
   // need a half neighbor list, built every Nevery steps
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->fix = 1;
   neighbor->requests[irequest]->occasional = 1;
diff --git a/src/MC/fix_bond_swap.cpp b/src/MC/fix_bond_swap.cpp
index aaa9befee5..448c164159 100644
--- a/src/MC/fix_bond_swap.cpp
+++ b/src/MC/fix_bond_swap.cpp
@@ -166,7 +166,7 @@ void FixBondSwap::init()
 
   // need a half neighbor list, built every Nevery steps
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->fix = 1;
   neighbor->requests[irequest]->occasional = 1;
diff --git a/src/MEAM/pair_meam.cpp b/src/MEAM/pair_meam.cpp
index 2c5bef0461..f3fbe0a70d 100644
--- a/src/MEAM/pair_meam.cpp
+++ b/src/MEAM/pair_meam.cpp
@@ -413,11 +413,11 @@ void PairMEAM::init_style()
 
   // need full and half neighbor list
 
-  int irequest_full = neighbor->request(this);
+  int irequest_full = neighbor->request(this,instance_me);
   neighbor->requests[irequest_full]->id = 1;
   neighbor->requests[irequest_full]->half = 0;
   neighbor->requests[irequest_full]->full = 1;
-  int irequest_half = neighbor->request(this);
+  int irequest_half = neighbor->request(this,instance_me);
   neighbor->requests[irequest_half]->id = 2;
   neighbor->requests[irequest_half]->half = 0;
   neighbor->requests[irequest_half]->half_from_full = 1;
diff --git a/src/MISC/fix_orient_fcc.cpp b/src/MISC/fix_orient_fcc.cpp
index 1813b5dab6..b636af290d 100644
--- a/src/MISC/fix_orient_fcc.cpp
+++ b/src/MISC/fix_orient_fcc.cpp
@@ -212,7 +212,7 @@ void FixOrientFCC::init()
 
   // need a full neighbor list, built whenever re-neighboring occurs
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->fix = 1;
   neighbor->requests[irequest]->half = 0;
diff --git a/src/MISC/pair_nm_cut_coul_cut.cpp b/src/MISC/pair_nm_cut_coul_cut.cpp
index 6b1d6c5428..33bddb5223 100644
--- a/src/MISC/pair_nm_cut_coul_cut.cpp
+++ b/src/MISC/pair_nm_cut_coul_cut.cpp
@@ -271,7 +271,7 @@ void PairNMCutCoulCut::init_style()
   if (!atom->q_flag)
     error->all(FLERR,"Pair style nm/cut/coul/cut requires atom attribute q");
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/MISC/pair_nm_cut_coul_long.cpp b/src/MISC/pair_nm_cut_coul_long.cpp
index b371e3c07d..b613b584c2 100644
--- a/src/MISC/pair_nm_cut_coul_long.cpp
+++ b/src/MISC/pair_nm_cut_coul_long.cpp
@@ -307,7 +307,7 @@ void PairNMCutCoulLong::init_style()
   if (!atom->q_flag)
     error->all(FLERR,"Pair style nm/cut/coul/long requires atom attribute q");
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 
   cut_coulsq = cut_coul * cut_coul;
   // insure use of KSpace long-range solver, set g_ewald
diff --git a/src/MOLECULE/pair_hbond_dreiding_lj.cpp b/src/MOLECULE/pair_hbond_dreiding_lj.cpp
index af6385b39d..cfb2dfeb57 100644
--- a/src/MOLECULE/pair_hbond_dreiding_lj.cpp
+++ b/src/MOLECULE/pair_hbond_dreiding_lj.cpp
@@ -438,7 +438,7 @@ void PairHbondDreidingLJ::init_style()
 
   // full neighbor list request
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->half = 0;
   neighbor->requests[irequest]->full = 1;
 }
diff --git a/src/MOLECULE/pair_hbond_dreiding_morse.cpp b/src/MOLECULE/pair_hbond_dreiding_morse.cpp
index 7fda882302..f0b31b1baf 100644
--- a/src/MOLECULE/pair_hbond_dreiding_morse.cpp
+++ b/src/MOLECULE/pair_hbond_dreiding_morse.cpp
@@ -362,7 +362,7 @@ void PairHbondDreidingMorse::init_style()
 
   // full neighbor list request
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->half = 0;
   neighbor->requests[irequest]->full = 1;
 }
diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp b/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp
index 390e21d331..430b805f0f 100644
--- a/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp
+++ b/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp
@@ -284,7 +284,7 @@ void PairLJCharmmCoulCharmm::init_style()
     error->all(FLERR,
                "Pair style lj/charmm/coul/charmm requires atom attribute q");
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 
   // require cut_lj_inner < cut_lj, cut_coul_inner < cut_coul
 
diff --git a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp
index f76e8260ce..3ba9ee7edb 100644
--- a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp
+++ b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp
@@ -489,7 +489,7 @@ void PairLJCutTIP4PCut::init_style()
   if (force->angle == NULL)
     error->all(FLERR,"Must use an angle style with TIP4P potential");
   
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 
   // set alpha parameter
 
diff --git a/src/MOLECULE/pair_tip4p_cut.cpp b/src/MOLECULE/pair_tip4p_cut.cpp
index cd344f2468..f6a0d0bb43 100644
--- a/src/MOLECULE/pair_tip4p_cut.cpp
+++ b/src/MOLECULE/pair_tip4p_cut.cpp
@@ -420,7 +420,7 @@ void PairTIP4PCut::init_style()
   if (force->angle == NULL)
     error->all(FLERR,"Must use an angle style with TIP4P potential");
   
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 
   // set alpha parameter
 
diff --git a/src/PERI/fix_peri_neigh.cpp b/src/PERI/fix_peri_neigh.cpp
index 922986c302..1b79a4c60b 100644
--- a/src/PERI/fix_peri_neigh.cpp
+++ b/src/PERI/fix_peri_neigh.cpp
@@ -119,7 +119,7 @@ void FixPeriNeigh::init()
 
   // need a full neighbor list once
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->fix  = 1;
   neighbor->requests[irequest]->half = 0;
diff --git a/src/PERI/pair_peri_eps.cpp b/src/PERI/pair_peri_eps.cpp
index b3f701ea12..1d9361a362 100644
--- a/src/PERI/pair_peri_eps.cpp
+++ b/src/PERI/pair_peri_eps.cpp
@@ -532,7 +532,7 @@ void PairPeriEPS::init_style()
     if (strcmp(modify->fix[i]->style,"PERI_NEIGH") == 0) ifix_peri = i;
   if (ifix_peri == -1) error->all(FLERR,"Fix peri neigh does not exist");
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/PERI/pair_peri_lps.cpp b/src/PERI/pair_peri_lps.cpp
index 8020b6b9bd..00c7f3dc3f 100644
--- a/src/PERI/pair_peri_lps.cpp
+++ b/src/PERI/pair_peri_lps.cpp
@@ -453,7 +453,7 @@ void PairPeriLPS::init_style()
     if (strcmp(modify->fix[i]->style,"PERI_NEIGH") == 0) ifix_peri = i;
   if (ifix_peri == -1) error->all(FLERR,"Fix peri neigh does not exist");
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/PERI/pair_peri_pmb.cpp b/src/PERI/pair_peri_pmb.cpp
index 77ca26d1e3..2b68a25227 100644
--- a/src/PERI/pair_peri_pmb.cpp
+++ b/src/PERI/pair_peri_pmb.cpp
@@ -387,7 +387,7 @@ void PairPeriPMB::init_style()
     if (strcmp(modify->fix[i]->style,"PERI_NEIGH") == 0) ifix_peri = i;
   if (ifix_peri == -1) error->all(FLERR,"Fix peri neigh does not exist");
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/PERI/pair_peri_ves.cpp b/src/PERI/pair_peri_ves.cpp
index 243c050687..a7a39cdda7 100644
--- a/src/PERI/pair_peri_ves.cpp
+++ b/src/PERI/pair_peri_ves.cpp
@@ -512,7 +512,7 @@ void PairPeriVES::init_style()
     if (strcmp(modify->fix[i]->style,"PERI_NEIGH") == 0) ifix_peri = i;
   if (ifix_peri == -1) error->all(FLERR,"Fix peri neigh does not exist");
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/QEQ/fix_qeq_dynamic.cpp b/src/QEQ/fix_qeq_dynamic.cpp
index f52f9e0c54..5db7d28713 100644
--- a/src/QEQ/fix_qeq_dynamic.cpp
+++ b/src/QEQ/fix_qeq_dynamic.cpp
@@ -70,7 +70,7 @@ void FixQEqDynamic::init()
   ngroup = group->count(igroup);
   if (ngroup == 0) error->all(FLERR,"Fix qeq/dynamic group has no atoms");
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->fix  = 1;
   neighbor->requests[irequest]->half = 1;
diff --git a/src/QEQ/fix_qeq_point.cpp b/src/QEQ/fix_qeq_point.cpp
index 37194ba25a..2f9e31c2b3 100644
--- a/src/QEQ/fix_qeq_point.cpp
+++ b/src/QEQ/fix_qeq_point.cpp
@@ -51,7 +51,7 @@ void FixQEqPoint::init()
   ngroup = group->count(igroup);
   if (ngroup == 0) error->all(FLERR,"Fix qeq/point group has no atoms");
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->fix  = 1;
   neighbor->requests[irequest]->half = 0;
diff --git a/src/QEQ/fix_qeq_shielded.cpp b/src/QEQ/fix_qeq_shielded.cpp
index 0b6bfed0ef..394f457dc5 100644
--- a/src/QEQ/fix_qeq_shielded.cpp
+++ b/src/QEQ/fix_qeq_shielded.cpp
@@ -51,7 +51,7 @@ void FixQEqShielded::init()
   ngroup = group->count(igroup);
   if (ngroup == 0) error->all(FLERR,"Fix qeq/shielded group has no atoms");
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->fix  = 1;
   neighbor->requests[irequest]->half = 1;
diff --git a/src/QEQ/fix_qeq_slater.cpp b/src/QEQ/fix_qeq_slater.cpp
index acf3cc9f65..7c77c696e8 100644
--- a/src/QEQ/fix_qeq_slater.cpp
+++ b/src/QEQ/fix_qeq_slater.cpp
@@ -68,7 +68,7 @@ void FixQEqSlater::init()
   ngroup = group->count(igroup);
   if (ngroup == 0) error->all(FLERR,"Fix qeq/slater group has no atoms");
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->fix  = 1;
   neighbor->requests[irequest]->half = 0;
diff --git a/src/REAX/pair_reax.cpp b/src/REAX/pair_reax.cpp
index f73973ac66..dbf271131d 100644
--- a/src/REAX/pair_reax.cpp
+++ b/src/REAX/pair_reax.cpp
@@ -562,7 +562,7 @@ void PairREAX::init_style()
   if (strcmp(update->unit_style,"real") != 0 && comm->me == 0)
     error->warning(FLERR,"Not using real units with pair reax");
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->newton = 2;
 
   FORTRAN(readc, READC)();
diff --git a/src/SNAP/compute_sna_atom.cpp b/src/SNAP/compute_sna_atom.cpp
index 15640c5f7c..128eca00a9 100644
--- a/src/SNAP/compute_sna_atom.cpp
+++ b/src/SNAP/compute_sna_atom.cpp
@@ -147,7 +147,7 @@ void ComputeSNAAtom::init()
 
   // need an occasional full neighbor list
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->compute = 1;
   neighbor->requests[irequest]->half = 0;
diff --git a/src/SNAP/compute_snad_atom.cpp b/src/SNAP/compute_snad_atom.cpp
index cb0f9e045c..51b0d5842a 100644
--- a/src/SNAP/compute_snad_atom.cpp
+++ b/src/SNAP/compute_snad_atom.cpp
@@ -141,7 +141,7 @@ void ComputeSNADAtom::init()
 
   // need an occasional full neighbor list
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->compute = 1;
   neighbor->requests[irequest]->half = 0;
diff --git a/src/SNAP/compute_snav_atom.cpp b/src/SNAP/compute_snav_atom.cpp
index 4e1eaf130d..6394321eb4 100644
--- a/src/SNAP/compute_snav_atom.cpp
+++ b/src/SNAP/compute_snav_atom.cpp
@@ -144,7 +144,7 @@ void ComputeSNAVAtom::init()
 
   // need an occasional full neighbor list
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->compute = 1;
   neighbor->requests[irequest]->half = 0;
diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp
index 7440630bc7..f7f15593ec 100644
--- a/src/SNAP/pair_snap.cpp
+++ b/src/SNAP/pair_snap.cpp
@@ -1453,7 +1453,7 @@ void PairSNAP::init_style()
 
   // need a full neighbor list
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->half = 0;
   neighbor->requests[irequest]->full = 1;
 
diff --git a/src/USER-ATC/fix_atc.cpp b/src/USER-ATC/fix_atc.cpp
index 12d4a7c28d..ebf2b96088 100644
--- a/src/USER-ATC/fix_atc.cpp
+++ b/src/USER-ATC/fix_atc.cpp
@@ -564,7 +564,7 @@ int FixATC::modify_param(int narg, char** arg)
 void FixATC::init()
 {
   // Guarantee construction of full neighborlist
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->fix = 1;
   neighbor->requests[irequest]->half = 0;
diff --git a/src/USER-AWPMD/pair_awpmd_cut.cpp b/src/USER-AWPMD/pair_awpmd_cut.cpp
index e9e763b84f..9813c15d59 100644
--- a/src/USER-AWPMD/pair_awpmd_cut.cpp
+++ b/src/USER-AWPMD/pair_awpmd_cut.cpp
@@ -548,7 +548,7 @@ void PairAWPMDCut::init_style()
 
   // need a half neigh list and optionally a granular history neigh list
 
-  //int irequest = neighbor->request(this);
+  //int irequest = neighbor->request(this,instance_me);
 
   //if (atom->tag_enable == 0)
   //  error->all(FLERR,"Pair style reax requires atom IDs");
@@ -559,7 +559,7 @@ void PairAWPMDCut::init_style()
   //if (strcmp(update->unit_style,"real") != 0 && comm->me == 0)
     //error->warning(FLERR,"Not using real units with pair reax");
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->newton = 2;
 
   if(force->e_mass==0. || force->hhmrr2e==0. || force->mvh2r==0.)
diff --git a/src/USER-CG-CMM/pair_lj_sdk_coul_long.cpp b/src/USER-CG-CMM/pair_lj_sdk_coul_long.cpp
index fd1cae0099..591a81fe53 100644
--- a/src/USER-CG-CMM/pair_lj_sdk_coul_long.cpp
+++ b/src/USER-CG-CMM/pair_lj_sdk_coul_long.cpp
@@ -361,7 +361,7 @@ void PairLJSDKCoulLong::init_style()
   if (!atom->q_flag)
     error->all(FLERR,"Pair style lj/cut/coul/long requires atom attribute q");
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 
   cut_coulsq = cut_coul * cut_coul;
 
diff --git a/src/USER-CUDA/pair_born_coul_long_cuda.cpp b/src/USER-CUDA/pair_born_coul_long_cuda.cpp
index ad0b4caac9..d01a5bf47f 100644
--- a/src/USER-CUDA/pair_born_coul_long_cuda.cpp
+++ b/src/USER-CUDA/pair_born_coul_long_cuda.cpp
@@ -138,7 +138,7 @@ void PairBornCoulLongCuda::init_style()
 
   if (strstr(update->integrate_style,"respa")) error->all(FLERR,"Integrate Style Respa is not supported by pair style buck/coul/long/cuda");
 
-          irequest = neighbor->request(this);
+  irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->full = 1;
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->cudable = 1;
diff --git a/src/USER-CUDA/pair_buck_coul_cut_cuda.cpp b/src/USER-CUDA/pair_buck_coul_cut_cuda.cpp
index 5259b0c50d..4291b82752 100644
--- a/src/USER-CUDA/pair_buck_coul_cut_cuda.cpp
+++ b/src/USER-CUDA/pair_buck_coul_cut_cuda.cpp
@@ -131,7 +131,7 @@ void PairBuckCoulCutCuda::init_style()
 
   if (strstr(update->integrate_style,"respa")) error->all(FLERR,"Integrate Style Respa is not supported by pair style buck/coul/long/cuda");
 
-          irequest = neighbor->request(this);
+  irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->full = 1;
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->cudable = 1;
diff --git a/src/USER-CUDA/pair_buck_coul_long_cuda.cpp b/src/USER-CUDA/pair_buck_coul_long_cuda.cpp
index ce9ed568f2..8c8d667165 100644
--- a/src/USER-CUDA/pair_buck_coul_long_cuda.cpp
+++ b/src/USER-CUDA/pair_buck_coul_long_cuda.cpp
@@ -136,7 +136,7 @@ void PairBuckCoulLongCuda::init_style()
 
   if (strstr(update->integrate_style,"respa")) error->all(FLERR,"Integrate Style Respa is not supported by pair style buck/coul/long/cuda");
 
-          irequest = neighbor->request(this);
+  irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->full = 1;
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->cudable = 1;
diff --git a/src/USER-CUDA/pair_buck_cuda.cpp b/src/USER-CUDA/pair_buck_cuda.cpp
index e42176cae6..bcb9314c5f 100644
--- a/src/USER-CUDA/pair_buck_cuda.cpp
+++ b/src/USER-CUDA/pair_buck_cuda.cpp
@@ -128,7 +128,7 @@ void PairBuckCuda::init_style()
 
   if (strstr(update->integrate_style,"respa")) error->all(FLERR,"Integrate Style Respa is not supported by pair style buck/coul/long/cuda");
 
-          irequest = neighbor->request(this);
+  irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->full = 1;
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->cudable = 1;
diff --git a/src/USER-CUDA/pair_eam_cuda.cpp b/src/USER-CUDA/pair_eam_cuda.cpp
index 5146500690..f3dcdd16f5 100644
--- a/src/USER-CUDA/pair_eam_cuda.cpp
+++ b/src/USER-CUDA/pair_eam_cuda.cpp
@@ -162,7 +162,7 @@ void PairEAMCuda::init_style()
   int irequest;
 
 
-  irequest = neighbor->request(this);
+  irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->full = 1;
   neighbor->requests[irequest]->half = 0;
   neighbor->requests[irequest]->cudable = 1;
diff --git a/src/USER-CUDA/pair_gran_hooke_cuda.cpp b/src/USER-CUDA/pair_gran_hooke_cuda.cpp
index ad64dbeef8..88cf2a2c28 100644
--- a/src/USER-CUDA/pair_gran_hooke_cuda.cpp
+++ b/src/USER-CUDA/pair_gran_hooke_cuda.cpp
@@ -151,7 +151,7 @@ void PairGranHookeCuda::init_style()
   }
   else
   {
-          irequest = neighbor->request(this);
+    irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->full = 1;
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->gran = 1;
diff --git a/src/USER-CUDA/pair_lj96_cut_cuda.cpp b/src/USER-CUDA/pair_lj96_cut_cuda.cpp
index 3f449de841..7edb722d36 100644
--- a/src/USER-CUDA/pair_lj96_cut_cuda.cpp
+++ b/src/USER-CUDA/pair_lj96_cut_cuda.cpp
@@ -141,7 +141,7 @@ void PairLJ96CutCuda::init_style()
   }
   else
   {
-          irequest = neighbor->request(this);
+    irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->full = 1;
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->cudable = 1;
diff --git a/src/USER-CUDA/pair_lj_charmm_coul_charmm_cuda.cpp b/src/USER-CUDA/pair_lj_charmm_coul_charmm_cuda.cpp
index f9c0a928ec..3a0ad0e288 100644
--- a/src/USER-CUDA/pair_lj_charmm_coul_charmm_cuda.cpp
+++ b/src/USER-CUDA/pair_lj_charmm_coul_charmm_cuda.cpp
@@ -136,7 +136,7 @@ void PairLJCharmmCoulCharmmCuda::init_style()
 
   int irequest;
 
-           irequest = neighbor->request(this);
+  irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->full = 1;
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->cudable = 1;
diff --git a/src/USER-CUDA/pair_lj_charmm_coul_charmm_implicit_cuda.cpp b/src/USER-CUDA/pair_lj_charmm_coul_charmm_implicit_cuda.cpp
index 2b226af6b0..c2f2ca871f 100644
--- a/src/USER-CUDA/pair_lj_charmm_coul_charmm_implicit_cuda.cpp
+++ b/src/USER-CUDA/pair_lj_charmm_coul_charmm_implicit_cuda.cpp
@@ -131,7 +131,7 @@ void PairLJCharmmCoulCharmmImplicitCuda::init_style()
 
   int irequest;
 
-           irequest = neighbor->request(this);
+  irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->full = 1;
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->cudable = 1;
diff --git a/src/USER-CUDA/pair_lj_charmm_coul_long_cuda.cpp b/src/USER-CUDA/pair_lj_charmm_coul_long_cuda.cpp
index 08d83d32ef..b228bd6f41 100644
--- a/src/USER-CUDA/pair_lj_charmm_coul_long_cuda.cpp
+++ b/src/USER-CUDA/pair_lj_charmm_coul_long_cuda.cpp
@@ -141,7 +141,7 @@ void PairLJCharmmCoulLongCuda::init_style()
   int irequest;
 
 
-          irequest = neighbor->request(this);
+  irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->full = 1;
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->cudable = 1;
diff --git a/src/USER-CUDA/pair_lj_class2_coul_cut_cuda.cpp b/src/USER-CUDA/pair_lj_class2_coul_cut_cuda.cpp
index 20ec9bd1a7..01b6dc071f 100644
--- a/src/USER-CUDA/pair_lj_class2_coul_cut_cuda.cpp
+++ b/src/USER-CUDA/pair_lj_class2_coul_cut_cuda.cpp
@@ -126,7 +126,7 @@ void PairLJClass2CoulCutCuda::init_style()
   int irequest;
 
 
-  irequest = neighbor->request(this);
+  irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->full = 1;
   neighbor->requests[irequest]->half = 0;
   neighbor->requests[irequest]->cudable = 1;
diff --git a/src/USER-CUDA/pair_lj_class2_coul_long_cuda.cpp b/src/USER-CUDA/pair_lj_class2_coul_long_cuda.cpp
index c02694c4f3..20f257ffea 100644
--- a/src/USER-CUDA/pair_lj_class2_coul_long_cuda.cpp
+++ b/src/USER-CUDA/pair_lj_class2_coul_long_cuda.cpp
@@ -131,7 +131,7 @@ void PairLJClass2CoulLongCuda::init_style()
   int irequest;
 
 
-          irequest = neighbor->request(this);
+  irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->full = 1;
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->cudable = 1;
diff --git a/src/USER-CUDA/pair_lj_class2_cuda.cpp b/src/USER-CUDA/pair_lj_class2_cuda.cpp
index 5dfb6ed65b..6b9f686c13 100644
--- a/src/USER-CUDA/pair_lj_class2_cuda.cpp
+++ b/src/USER-CUDA/pair_lj_class2_cuda.cpp
@@ -136,7 +136,7 @@ void PairLJClass2Cuda::init_style()
 
   int irequest;
 
-          irequest = neighbor->request(this);
+        irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->full = 1;
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->cudable = 1;
diff --git a/src/USER-CUDA/pair_lj_cut_coul_cut_cuda.cpp b/src/USER-CUDA/pair_lj_cut_coul_cut_cuda.cpp
index cf1fc7e9f0..3872be0d0e 100644
--- a/src/USER-CUDA/pair_lj_cut_coul_cut_cuda.cpp
+++ b/src/USER-CUDA/pair_lj_cut_coul_cut_cuda.cpp
@@ -126,7 +126,7 @@ void PairLJCutCoulCutCuda::init_style()
   int irequest;
 
 
-  irequest = neighbor->request(this);
+  irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->full = 1;
   neighbor->requests[irequest]->half = 0;
   neighbor->requests[irequest]->cudable = 1;
diff --git a/src/USER-CUDA/pair_lj_cut_coul_debye_cuda.cpp b/src/USER-CUDA/pair_lj_cut_coul_debye_cuda.cpp
index 790565324e..43bcce68c9 100644
--- a/src/USER-CUDA/pair_lj_cut_coul_debye_cuda.cpp
+++ b/src/USER-CUDA/pair_lj_cut_coul_debye_cuda.cpp
@@ -127,7 +127,7 @@ void PairLJCutCoulDebyeCuda::init_style()
   int irequest;
 
 
-  irequest = neighbor->request(this);
+  irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->full = 1;
   neighbor->requests[irequest]->half = 0;
   neighbor->requests[irequest]->cudable = 1;
diff --git a/src/USER-CUDA/pair_lj_cut_coul_long_cuda.cpp b/src/USER-CUDA/pair_lj_cut_coul_long_cuda.cpp
index 4185ba3a81..52397f9429 100644
--- a/src/USER-CUDA/pair_lj_cut_coul_long_cuda.cpp
+++ b/src/USER-CUDA/pair_lj_cut_coul_long_cuda.cpp
@@ -135,26 +135,26 @@ void PairLJCutCoulLongCuda::init_style()
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
 
-    if (respa == 0) irequest = neighbor->request(this);
+    if (respa == 0) irequest = neighbor->request(this,instance_me);
     else if (respa == 1) {
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 1;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 3;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respaouter = 1;
     } else {
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 1;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 2;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respamiddle = 1;
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 3;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respaouter = 1;
@@ -163,7 +163,7 @@ void PairLJCutCoulLongCuda::init_style()
   }
   else
   {
-          irequest = neighbor->request(this);
+    irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->full = 1;
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->cudable = 1;
diff --git a/src/USER-CUDA/pair_lj_cut_cuda.cpp b/src/USER-CUDA/pair_lj_cut_cuda.cpp
index 34fbdfdf73..a5d4f47a51 100644
--- a/src/USER-CUDA/pair_lj_cut_cuda.cpp
+++ b/src/USER-CUDA/pair_lj_cut_cuda.cpp
@@ -141,7 +141,7 @@ void PairLJCutCuda::init_style()
   }
   else
   {
-          irequest = neighbor->request(this);
+    irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->full = 1;
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->cudable = 1;
diff --git a/src/USER-CUDA/pair_lj_cut_experimental_cuda.cpp b/src/USER-CUDA/pair_lj_cut_experimental_cuda.cpp
index 4700d609a5..f60aaa6f38 100644
--- a/src/USER-CUDA/pair_lj_cut_experimental_cuda.cpp
+++ b/src/USER-CUDA/pair_lj_cut_experimental_cuda.cpp
@@ -140,7 +140,7 @@ void PairLJCutExperimentalCuda::init_style()
   }
   else
   {
-          irequest = neighbor->request(this);
+    irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->full = 1;
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->cudable = 1;
diff --git a/src/USER-CUDA/pair_lj_expand_cuda.cpp b/src/USER-CUDA/pair_lj_expand_cuda.cpp
index 6d3680a5b9..a102dea75a 100644
--- a/src/USER-CUDA/pair_lj_expand_cuda.cpp
+++ b/src/USER-CUDA/pair_lj_expand_cuda.cpp
@@ -143,7 +143,7 @@ void PairLJExpandCuda::init_style()
   }
   else
   {
-          irequest = neighbor->request(this);
+    irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->full = 1;
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->cudable = 1;
diff --git a/src/USER-CUDA/pair_lj_gromacs_coul_gromacs_cuda.cpp b/src/USER-CUDA/pair_lj_gromacs_coul_gromacs_cuda.cpp
index 96973daacd..73df6a66cb 100644
--- a/src/USER-CUDA/pair_lj_gromacs_coul_gromacs_cuda.cpp
+++ b/src/USER-CUDA/pair_lj_gromacs_coul_gromacs_cuda.cpp
@@ -146,7 +146,7 @@ void PairLJGromacsCoulGromacsCuda::init_style()
 
   int irequest;
 
-           irequest = neighbor->request(this);
+  irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->full = 1;
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->cudable = 1;
diff --git a/src/USER-CUDA/pair_lj_gromacs_cuda.cpp b/src/USER-CUDA/pair_lj_gromacs_cuda.cpp
index 6a0f965b20..b2786d81ab 100644
--- a/src/USER-CUDA/pair_lj_gromacs_cuda.cpp
+++ b/src/USER-CUDA/pair_lj_gromacs_cuda.cpp
@@ -142,7 +142,7 @@ void PairLJGromacsCuda::init_style()
 
   int irequest;
 
-           irequest = neighbor->request(this);
+  irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->full = 1;
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->cudable = 1;
diff --git a/src/USER-CUDA/pair_lj_sdk_coul_long_cuda.cpp b/src/USER-CUDA/pair_lj_sdk_coul_long_cuda.cpp
index f953ed0df6..aca0f6d013 100644
--- a/src/USER-CUDA/pair_lj_sdk_coul_long_cuda.cpp
+++ b/src/USER-CUDA/pair_lj_sdk_coul_long_cuda.cpp
@@ -155,7 +155,7 @@ void PairLJSDKCoulLongCuda::init_style()
 
   int irequest;
 
-          irequest = neighbor->request(this);
+        irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->full = 1;
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->cudable = 1;
diff --git a/src/USER-CUDA/pair_lj_sdk_cuda.cpp b/src/USER-CUDA/pair_lj_sdk_cuda.cpp
index f3c9f39cf3..f6eba1ba7b 100644
--- a/src/USER-CUDA/pair_lj_sdk_cuda.cpp
+++ b/src/USER-CUDA/pair_lj_sdk_cuda.cpp
@@ -150,7 +150,7 @@ void PairLJSDKCuda::init_style()
 {
   MYDBG(printf("# CUDA PairLJSDKCuda::init_style start\n"); )
 
-  int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->full = 1;
   neighbor->requests[irequest]->half = 0;
   neighbor->requests[irequest]->cudable = 1;
diff --git a/src/USER-CUDA/pair_lj_smooth_cuda.cpp b/src/USER-CUDA/pair_lj_smooth_cuda.cpp
index 89f4cc4b72..3a51e94fef 100644
--- a/src/USER-CUDA/pair_lj_smooth_cuda.cpp
+++ b/src/USER-CUDA/pair_lj_smooth_cuda.cpp
@@ -142,7 +142,7 @@ void PairLJSmoothCuda::init_style()
 
   int irequest;
 
-           irequest = neighbor->request(this);
+  irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->full = 1;
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->cudable = 1;
diff --git a/src/USER-CUDA/pair_morse_cuda.cpp b/src/USER-CUDA/pair_morse_cuda.cpp
index 6b39ccb08b..a38712aabe 100644
--- a/src/USER-CUDA/pair_morse_cuda.cpp
+++ b/src/USER-CUDA/pair_morse_cuda.cpp
@@ -140,7 +140,7 @@ void PairMorseCuda::init_style()
   }
   else
   {
-          irequest = neighbor->request(this);
+    irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->full = 1;
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->cudable = 1;
diff --git a/src/USER-CUDA/pair_sw_cuda.cpp b/src/USER-CUDA/pair_sw_cuda.cpp
index 534e14599e..1dfccc4e7b 100644
--- a/src/USER-CUDA/pair_sw_cuda.cpp
+++ b/src/USER-CUDA/pair_sw_cuda.cpp
@@ -168,7 +168,7 @@ void PairSWCuda::init_style()
 
   int irequest;
 
-        irequest = neighbor->request(this);
+        irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->full = 1;
   neighbor->requests[irequest]->half = 0;
   neighbor->requests[irequest]->cudable = 1;
diff --git a/src/USER-CUDA/pair_tersoff_cuda.cpp b/src/USER-CUDA/pair_tersoff_cuda.cpp
index 2d0aadb541..f22b551284 100644
--- a/src/USER-CUDA/pair_tersoff_cuda.cpp
+++ b/src/USER-CUDA/pair_tersoff_cuda.cpp
@@ -165,7 +165,7 @@ void PairTersoffCuda::init_style()
 
   int irequest;
 
-        irequest = neighbor->request(this);
+        irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->full = 1;
   neighbor->requests[irequest]->half = 0;
   neighbor->requests[irequest]->cudable = 1;
diff --git a/src/USER-EFF/pair_eff_cut.cpp b/src/USER-EFF/pair_eff_cut.cpp
index 06b5962316..d8635c10a9 100644
--- a/src/USER-EFF/pair_eff_cut.cpp
+++ b/src/USER-EFF/pair_eff_cut.cpp
@@ -878,7 +878,7 @@ void PairEffCut::init_style()
 
   // need a half neigh list and optionally a granular history neigh list
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/USER-FEP/pair_coul_cut_soft.cpp b/src/USER-FEP/pair_coul_cut_soft.cpp
index 831f212c70..dbb63f19a2 100644
--- a/src/USER-FEP/pair_coul_cut_soft.cpp
+++ b/src/USER-FEP/pair_coul_cut_soft.cpp
@@ -215,7 +215,7 @@ void PairCoulCutSoft::init_style()
   if (!atom->q_flag)
     error->all(FLERR,"Pair style coul/cut/soft requires atom attribute q");
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/USER-FEP/pair_coul_long_soft.cpp b/src/USER-FEP/pair_coul_long_soft.cpp
index d396744005..be1d9a246c 100644
--- a/src/USER-FEP/pair_coul_long_soft.cpp
+++ b/src/USER-FEP/pair_coul_long_soft.cpp
@@ -233,7 +233,7 @@ void PairCoulLongSoft::init_style()
   if (!atom->q_flag)
     error->all(FLERR,"Pair style lj/cut/coul/long requires atom attribute q");
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 
   cut_coulsq = cut_coul * cut_coul;
 
diff --git a/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp b/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp
index 3ba892c1e1..ee24b36959 100644
--- a/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp
+++ b/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp
@@ -696,32 +696,32 @@ void PairLJCharmmCoulLongSoft::init_style()
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
 
-    if (respa == 0) irequest = neighbor->request(this);
+    if (respa == 0) irequest = neighbor->request(this,instance_me);
     else if (respa == 1) {
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 1;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 3;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respaouter = 1;
     } else {
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 1;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 2;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respamiddle = 1;
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 3;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respaouter = 1;
     }
 
-  } else irequest = neighbor->request(this);
+  } else irequest = neighbor->request(this,instance_me);
 
   // require cut_lj_inner < cut_lj
 
diff --git a/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp b/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp
index ac2e4b4af5..bf903072a8 100644
--- a/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp
+++ b/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp
@@ -267,7 +267,7 @@ void PairLJCutCoulCutSoft::init_style()
   if (!atom->q_flag)
     error->all(FLERR,"Pair style lj/cut/coul/cut/soft requires atom attribute q");
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp b/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp
index 5b60535218..516fdbf898 100644
--- a/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp
+++ b/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp
@@ -637,32 +637,32 @@ void PairLJCutCoulLongSoft::init_style()
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
 
-    if (respa == 0) irequest = neighbor->request(this);
+    if (respa == 0) irequest = neighbor->request(this,instance_me);
     else if (respa == 1) {
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 1;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 3;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respaouter = 1;
     } else {
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 1;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 2;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respamiddle = 1;
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 3;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respaouter = 1;
     }
 
-  } else irequest = neighbor->request(this);
+  } else irequest = neighbor->request(this,instance_me);
 
   cut_coulsq = cut_coul * cut_coul;
 
diff --git a/src/USER-FEP/pair_lj_cut_soft.cpp b/src/USER-FEP/pair_lj_cut_soft.cpp
index 8ec4a002fc..6329c2608f 100644
--- a/src/USER-FEP/pair_lj_cut_soft.cpp
+++ b/src/USER-FEP/pair_lj_cut_soft.cpp
@@ -516,32 +516,32 @@ void PairLJCutSoft::init_style()
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
 
-    if (respa == 0) irequest = neighbor->request(this);
+    if (respa == 0) irequest = neighbor->request(this,instance_me);
     else if (respa == 1) {
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 1;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 3;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respaouter = 1;
     } else {
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 1;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 2;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respamiddle = 1;
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 3;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respaouter = 1;
     }
 
-  } else irequest = neighbor->request(this);
+  } else irequest = neighbor->request(this,instance_me);
 
   // set rRESPA cutoffs
 
diff --git a/src/USER-MISC/compute_ackland_atom.cpp b/src/USER-MISC/compute_ackland_atom.cpp
index df5161e75e..d768074aaa 100644
--- a/src/USER-MISC/compute_ackland_atom.cpp
+++ b/src/USER-MISC/compute_ackland_atom.cpp
@@ -71,7 +71,7 @@ void ComputeAcklandAtom::init()
 {
   // need an occasional full neighbor list
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->compute = 1;
   neighbor->requests[irequest]->half = 0;
diff --git a/src/USER-MISC/compute_basal_atom.cpp b/src/USER-MISC/compute_basal_atom.cpp
index 6052642eb8..85a08d1838 100644
--- a/src/USER-MISC/compute_basal_atom.cpp
+++ b/src/USER-MISC/compute_basal_atom.cpp
@@ -69,7 +69,7 @@ void ComputeBasalAtom::init()
 {
   // need an occasional full neighbor list
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->compute = 1;
   neighbor->requests[irequest]->half = 0;
diff --git a/src/USER-MISC/pair_coul_diel.cpp b/src/USER-MISC/pair_coul_diel.cpp
index 67c09e9b4f..a846aa53c6 100644
--- a/src/USER-MISC/pair_coul_diel.cpp
+++ b/src/USER-MISC/pair_coul_diel.cpp
@@ -219,7 +219,7 @@ void PairCoulDiel::init_style()
   if (!atom->q_flag)
     error->all(FLERR,"Pair style coul/diel requires atom attribute q");
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/USER-MISC/pair_edip.cpp b/src/USER-MISC/pair_edip.cpp
index e9a83ededc..c6eceb0cac 100755
--- a/src/USER-MISC/pair_edip.cpp
+++ b/src/USER-MISC/pair_edip.cpp
@@ -840,7 +840,7 @@ void PairEDIP::init_style()
 
   // need a full neighbor list
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->half = 0;
   neighbor->requests[irequest]->full = 1;
 }
diff --git a/src/USER-MISC/pair_lj_sf_dipole_sf.cpp b/src/USER-MISC/pair_lj_sf_dipole_sf.cpp
index f81a0062a9..58d7f4d61d 100755
--- a/src/USER-MISC/pair_lj_sf_dipole_sf.cpp
+++ b/src/USER-MISC/pair_lj_sf_dipole_sf.cpp
@@ -394,7 +394,7 @@ void PairLJSFDipoleSF::init_style()
   if (!atom->q_flag || !atom->mu_flag || !atom->torque_flag)
     error->all(FLERR,"Pair dipole/sf requires atom attributes q, mu, torque");
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/USER-MISC/pair_meam_spline.cpp b/src/USER-MISC/pair_meam_spline.cpp
index be0a8fdff8..26cd70509d 100644
--- a/src/USER-MISC/pair_meam_spline.cpp
+++ b/src/USER-MISC/pair_meam_spline.cpp
@@ -495,11 +495,11 @@ void PairMEAMSpline::init_style()
                 error->all(FLERR,"Pair style meam/spline requires newton pair on");
 
         // Need both full and half neighbor list.
-        int irequest_full = neighbor->request(this);
+        int irequest_full = neighbor->request(this,instance_me);
         neighbor->requests[irequest_full]->id = 1;
         neighbor->requests[irequest_full]->half = 0;
         neighbor->requests[irequest_full]->full = 1;
-        int irequest_half = neighbor->request(this);
+        int irequest_half = neighbor->request(this,instance_me);
         neighbor->requests[irequest_half]->id = 2;
         neighbor->requests[irequest_half]->half = 0;
         neighbor->requests[irequest_half]->half_from_full = 1;
diff --git a/src/USER-MISC/pair_meam_sw_spline.cpp b/src/USER-MISC/pair_meam_sw_spline.cpp
index 9c275b9d4d..30613afab6 100644
--- a/src/USER-MISC/pair_meam_sw_spline.cpp
+++ b/src/USER-MISC/pair_meam_sw_spline.cpp
@@ -531,11 +531,11 @@ void PairMEAMSWSpline::init_style()
                 error->all(FLERR,"Pair style meam/sw/spline requires newton pair on");
 
         // Need both full and half neighbor list.
-        int irequest_full = neighbor->request(this);
+        int irequest_full = neighbor->request(this,instance_me);
         neighbor->requests[irequest_full]->id = 1;
         neighbor->requests[irequest_full]->half = 0;
         neighbor->requests[irequest_full]->full = 1;
-        int irequest_half = neighbor->request(this);
+        int irequest_half = neighbor->request(this,instance_me);
         neighbor->requests[irequest_half]->id = 2;
         neighbor->requests[irequest_half]->half = 0;
         neighbor->requests[irequest_half]->half_from_full = 1;
diff --git a/src/USER-MISC/pair_srp.cpp b/src/USER-MISC/pair_srp.cpp
index f32dc96e01..ec7730a1f2 100644
--- a/src/USER-MISC/pair_srp.cpp
+++ b/src/USER-MISC/pair_srp.cpp
@@ -457,7 +457,7 @@ void PairSRP::init_style()
   if (me == 0) 
     error->message(FLERR,"Thermo normalization turned off by pair srp");
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/USER-MISC/pair_tersoff_table.cpp b/src/USER-MISC/pair_tersoff_table.cpp
index 1652385fcf..69c5057cea 100644
--- a/src/USER-MISC/pair_tersoff_table.cpp
+++ b/src/USER-MISC/pair_tersoff_table.cpp
@@ -821,7 +821,7 @@ void PairTersoffTable::init_style()
 
   // need a full neighbor list
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->half = 0;
   neighbor->requests[irequest]->full = 1;
 }
diff --git a/src/USER-OMP/fix_peri_neigh_omp.cpp b/src/USER-OMP/fix_peri_neigh_omp.cpp
index 2aba2665ba..a5f78a7193 100644
--- a/src/USER-OMP/fix_peri_neigh_omp.cpp
+++ b/src/USER-OMP/fix_peri_neigh_omp.cpp
@@ -40,7 +40,7 @@ void FixPeriNeighOMP::init()
 
   // need a full neighbor list once
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->fix  = 1;
   neighbor->requests[irequest]->half = 0;
diff --git a/src/USER-OMP/fix_qeq_comb_omp.cpp b/src/USER-OMP/fix_qeq_comb_omp.cpp
index 09a0f598af..7b2be715d3 100644
--- a/src/USER-OMP/fix_qeq_comb_omp.cpp
+++ b/src/USER-OMP/fix_qeq_comb_omp.cpp
@@ -77,7 +77,7 @@ void FixQEQCombOMP::init()
      if (fix->get_neighbor()) use_omp = 1;
   }
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->omp = use_omp;
 }
 
diff --git a/src/USER-REAXC/fix_qeq_reax.cpp b/src/USER-REAXC/fix_qeq_reax.cpp
index c6045bfe52..dfcd16316e 100644
--- a/src/USER-REAXC/fix_qeq_reax.cpp
+++ b/src/USER-REAXC/fix_qeq_reax.cpp
@@ -339,7 +339,7 @@ void FixQEqReax::init()
   // need a half neighbor list w/ Newton off and ghost neighbors
   // built whenever re-neighboring occurs
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->fix = 1;
   neighbor->requests[irequest]->newton = 2;
diff --git a/src/USER-REAXC/pair_reax_c.cpp b/src/USER-REAXC/pair_reax_c.cpp
index a0f7045961..277d31ccf1 100644
--- a/src/USER-REAXC/pair_reax_c.cpp
+++ b/src/USER-REAXC/pair_reax_c.cpp
@@ -359,7 +359,7 @@ void PairReaxC::init_style( )
   // need a half neighbor list w/ Newton off and ghost neighbors
   // built whenever re-neighboring occurs
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->newton = 2;
   neighbor->requests[irequest]->ghost = 1;
 
diff --git a/src/USER-SPH/pair_sph_rhosum.cpp b/src/USER-SPH/pair_sph_rhosum.cpp
index c4b4a8e115..db0749b2a2 100644
--- a/src/USER-SPH/pair_sph_rhosum.cpp
+++ b/src/USER-SPH/pair_sph_rhosum.cpp
@@ -56,7 +56,7 @@ PairSPHRhoSum::~PairSPHRhoSum() {
 
 void PairSPHRhoSum::init_style() {
   // need a full neighbor list
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->half = 0;
   neighbor->requests[irequest]->full = 1;
 }
diff --git a/src/compute_centro_atom.cpp b/src/compute_centro_atom.cpp
index a7f3e9fef0..0676ad0a4a 100644
--- a/src/compute_centro_atom.cpp
+++ b/src/compute_centro_atom.cpp
@@ -80,7 +80,7 @@ void ComputeCentroAtom::init()
 
   // need an occasional full neighbor list
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->compute = 1;
   neighbor->requests[irequest]->half = 0;
diff --git a/src/compute_cluster_atom.cpp b/src/compute_cluster_atom.cpp
index 993a7dee78..343a0dd1bd 100644
--- a/src/compute_cluster_atom.cpp
+++ b/src/compute_cluster_atom.cpp
@@ -71,7 +71,7 @@ void ComputeClusterAtom::init()
   // need an occasional full neighbor list
   // full required so that pair of atoms on 2 procs both set their clusterID
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->compute = 1;
   neighbor->requests[irequest]->half = 0;
diff --git a/src/compute_cna_atom.cpp b/src/compute_cna_atom.cpp
index 405f17b027..2bf33fec3d 100644
--- a/src/compute_cna_atom.cpp
+++ b/src/compute_cna_atom.cpp
@@ -92,7 +92,7 @@ void ComputeCNAAtom::init()
 
   // need an occasional full neighbor list
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->compute = 1;
   neighbor->requests[irequest]->half = 0;
diff --git a/src/compute_contact_atom.cpp b/src/compute_contact_atom.cpp
index 5104dd0c19..8db5c3e4bd 100644
--- a/src/compute_contact_atom.cpp
+++ b/src/compute_contact_atom.cpp
@@ -71,7 +71,7 @@ void ComputeContactAtom::init()
 
   // need an occasional neighbor list
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->half = 0;
   neighbor->requests[irequest]->gran = 1;
   neighbor->requests[irequest]->pair = 0;
diff --git a/src/compute_coord_atom.cpp b/src/compute_coord_atom.cpp
index 4efcae8356..beb03812b0 100644
--- a/src/compute_coord_atom.cpp
+++ b/src/compute_coord_atom.cpp
@@ -91,7 +91,7 @@ void ComputeCoordAtom::init()
 
   // need an occasional full neighbor list
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->compute = 1;
   neighbor->requests[irequest]->half = 0;
diff --git a/src/compute_group_group.cpp b/src/compute_group_group.cpp
index 22140f4497..900af68528 100644
--- a/src/compute_group_group.cpp
+++ b/src/compute_group_group.cpp
@@ -150,7 +150,7 @@ void ComputeGroupGroup::init()
   // need an occasional half neighbor list
 
   if (pairflag) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->pair = 0;
     neighbor->requests[irequest]->compute = 1;
     neighbor->requests[irequest]->occasional = 1;
diff --git a/src/compute_pair_local.cpp b/src/compute_pair_local.cpp
index 0f138d531b..55a87bfb95 100644
--- a/src/compute_pair_local.cpp
+++ b/src/compute_pair_local.cpp
@@ -101,7 +101,7 @@ void ComputePairLocal::init()
 
   // need an occasional half neighbor list
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->compute = 1;
   neighbor->requests[irequest]->occasional = 1;
diff --git a/src/compute_property_local.cpp b/src/compute_property_local.cpp
index 7746420c10..c08d723cb2 100644
--- a/src/compute_property_local.cpp
+++ b/src/compute_property_local.cpp
@@ -260,7 +260,7 @@ void ComputePropertyLocal::init()
   // for NEIGH/PAIR need an occasional half neighbor list
 
   if (kindflag == NEIGH || kindflag == PAIR) {
-    int irequest = neighbor->request(this);
+    int irequest = neighbor->request(this,instance_me);
     neighbor->requests[irequest]->pair = 0;
     neighbor->requests[irequest]->compute = 1;
     neighbor->requests[irequest]->occasional = 1;
diff --git a/src/compute_rdf.cpp b/src/compute_rdf.cpp
index 0893d02328..7c5f433bb5 100644
--- a/src/compute_rdf.cpp
+++ b/src/compute_rdf.cpp
@@ -160,7 +160,7 @@ void ComputeRDF::init()
 
   // need an occasional half neighbor list
 
-  int irequest = neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->compute = 1;
   neighbor->requests[irequest]->occasional = 1;
diff --git a/src/pair_born_coul_wolf.cpp b/src/pair_born_coul_wolf.cpp
index 6829401926..086d9ee576 100644
--- a/src/pair_born_coul_wolf.cpp
+++ b/src/pair_born_coul_wolf.cpp
@@ -284,7 +284,7 @@ void PairBornCoulWolf::init_style()
   if (!atom->q_flag)
     error->all(FLERR,"Pair style born/coul/wolf requires atom attribute q");
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 
   cut_coulsq = cut_coul * cut_coul;
 }
diff --git a/src/pair_buck_coul_cut.cpp b/src/pair_buck_coul_cut.cpp
index ed5a24df02..0faf6a6f42 100644
--- a/src/pair_buck_coul_cut.cpp
+++ b/src/pair_buck_coul_cut.cpp
@@ -262,7 +262,7 @@ void PairBuckCoulCut::init_style()
   if (!atom->q_flag)
     error->all(FLERR,"Pair style buck/coul/cut requires atom attribute q");
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/pair_coul_cut.cpp b/src/pair_coul_cut.cpp
index cd893a0d97..4a54f2f2a8 100644
--- a/src/pair_coul_cut.cpp
+++ b/src/pair_coul_cut.cpp
@@ -200,7 +200,7 @@ void PairCoulCut::init_style()
   if (!atom->q_flag)
     error->all(FLERR,"Pair style coul/cut requires atom attribute q");
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/pair_coul_dsf.cpp b/src/pair_coul_dsf.cpp
index 09550cae11..0aba5548db 100644
--- a/src/pair_coul_dsf.cpp
+++ b/src/pair_coul_dsf.cpp
@@ -207,7 +207,7 @@ void PairCoulDSF::init_style()
   if (!atom->q_flag)
     error->all(FLERR,"Pair style coul/dsf requires atom attribute q");
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 
   cut_coulsq = cut_coul * cut_coul;
   double erfcc = erfc(alpha*cut_coul); 
diff --git a/src/pair_coul_wolf.cpp b/src/pair_coul_wolf.cpp
index 250a8bb1d4..799b672a4e 100644
--- a/src/pair_coul_wolf.cpp
+++ b/src/pair_coul_wolf.cpp
@@ -210,7 +210,7 @@ void PairCoulWolf::init_style()
   if (!atom->q_flag)
     error->all(FLERR,"Pair coul/wolf requires atom attribute q");
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 
   cut_coulsq = cut_coul*cut_coul;
 }
diff --git a/src/pair_dpd.cpp b/src/pair_dpd.cpp
index c4da8efbe7..87af68d7fa 100644
--- a/src/pair_dpd.cpp
+++ b/src/pair_dpd.cpp
@@ -257,7 +257,7 @@ void PairDPD::init_style()
   if (force->newton_pair == 0 && comm->me == 0) error->warning(FLERR,
       "Pair dpd needs newton pair on for momentum conservation");
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/pair_lj96_cut.cpp b/src/pair_lj96_cut.cpp
index 7e61b01583..d5e24be739 100644
--- a/src/pair_lj96_cut.cpp
+++ b/src/pair_lj96_cut.cpp
@@ -496,32 +496,32 @@ void PairLJ96Cut::init_style()
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
 
-    if (respa == 0) irequest = neighbor->request(this);
+    if (respa == 0) irequest = neighbor->request(this,instance_me);
     else if (respa == 1) {
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 1;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 3;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respaouter = 1;
     } else {
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 1;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 2;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respamiddle = 1;
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 3;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respaouter = 1;
     }
 
-  } else irequest = neighbor->request(this);
+  } else irequest = neighbor->request(this,instance_me);
 
   // set rRESPA cutoffs
 
diff --git a/src/pair_lj_cut_coul_cut.cpp b/src/pair_lj_cut_coul_cut.cpp
index f3ee3d4a49..65e7aef5e2 100644
--- a/src/pair_lj_cut_coul_cut.cpp
+++ b/src/pair_lj_cut_coul_cut.cpp
@@ -252,7 +252,7 @@ void PairLJCutCoulCut::init_style()
   if (!atom->q_flag)
     error->all(FLERR,"Pair style lj/cut/coul/cut requires atom attribute q");
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/pair_lj_cut_coul_dsf.cpp b/src/pair_lj_cut_coul_dsf.cpp
index 1fac1ef44f..4d3cbd9a45 100644
--- a/src/pair_lj_cut_coul_dsf.cpp
+++ b/src/pair_lj_cut_coul_dsf.cpp
@@ -268,7 +268,7 @@ void PairLJCutCoulDSF::init_style()
   if (!atom->q_flag)
     error->all(FLERR,"Pair style lj/cut/coul/dsf requires atom attribute q");
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 
   cut_coulsq = cut_coul * cut_coul;
   double erfcc = erfc(alpha*cut_coul); 
diff --git a/src/pair_lj_gromacs_coul_gromacs.cpp b/src/pair_lj_gromacs_coul_gromacs.cpp
index fb7e36f925..5a78c4e140 100644
--- a/src/pair_lj_gromacs_coul_gromacs.cpp
+++ b/src/pair_lj_gromacs_coul_gromacs.cpp
@@ -274,7 +274,7 @@ void PairLJGromacsCoulGromacs::init_style()
     error->all(FLERR,
                "Pair style lj/gromacs/coul/gromacs requires atom attribute q");
 
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 
   cut_lj_innersq = cut_lj_inner * cut_lj_inner;
   cut_ljsq = cut_lj * cut_lj;
diff --git a/src/pair_mie_cut.cpp b/src/pair_mie_cut.cpp
index 7657388d1f..0f7cb5eabe 100644
--- a/src/pair_mie_cut.cpp
+++ b/src/pair_mie_cut.cpp
@@ -505,32 +505,32 @@ void PairMIECut::init_style()
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
 
-    if (respa == 0) irequest = neighbor->request(this);
+    if (respa == 0) irequest = neighbor->request(this,instance_me);
     else if (respa == 1) {
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 1;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 3;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respaouter = 1;
     } else {
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 1;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 2;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respamiddle = 1;
-      irequest = neighbor->request(this);
+      irequest = neighbor->request(this,instance_me);
       neighbor->requests[irequest]->id = 3;
       neighbor->requests[irequest]->half = 0;
       neighbor->requests[irequest]->respaouter = 1;
     }
 
-  } else irequest = neighbor->request(this);
+  } else irequest = neighbor->request(this,instance_me);
 
   // set rRESPA cutoffs
 
diff --git a/src/pair_zbl.cpp b/src/pair_zbl.cpp
index 0adef4f40b..5c2f7c4fc2 100644
--- a/src/pair_zbl.cpp
+++ b/src/pair_zbl.cpp
@@ -236,7 +236,7 @@ void PairZBL::coeff(int narg, char **arg)
 
 void PairZBL::init_style()
 {
-  neighbor->request(this);
+  neighbor->request(this,instance_me);
 
   cut_innersq = cut_inner * cut_inner;
   cut_globalsq = cut_global * cut_global;
-- 
GitLab


From b2e15707c8b846c808f8f5b869a1a1068465a98b Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 19 Jan 2015 23:54:47 +0000
Subject: [PATCH 113/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12958
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index 2f84f345d3..eb88ae8138 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "19 Jan 2015"
+#define LAMMPS_VERSION "20 Jan 2015"
-- 
GitLab


From 38664b904fefe68f07c158f46ea758c68230e8b9 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 19 Jan 2015 23:54:49 +0000
Subject: [PATCH 114/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12959
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index af4a25675a..6d5c65e7f1 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="19 Jan 2015 version">
+<META NAME="docnumber" CONTENT="20 Jan 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>19 Jan 2015 version 
+<CENTER><H4>20 Jan 2015 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index 69ef2812fb..658e35cf20 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="19 Jan 2015 version">
+<META NAME="docnumber" CONTENT="20 Jan 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-19 Jan 2015 version :c,h4
+20 Jan 2015 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From 2b939d80f1fcd138135b8b0e1757fcc9f06b3621 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 20 Jan 2015 15:01:45 +0000
Subject: [PATCH 115/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12961
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-FEP/fix_adapt_fep.cpp | 2 +-
 src/fix_adapt.cpp              | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/USER-FEP/fix_adapt_fep.cpp b/src/USER-FEP/fix_adapt_fep.cpp
index 6d2efa44dc..8f3f974817 100644
--- a/src/USER-FEP/fix_adapt_fep.cpp
+++ b/src/USER-FEP/fix_adapt_fep.cpp
@@ -581,5 +581,5 @@ void FixAdaptFEP::restore_settings()
   }
 
   if (anypair) force->pair->reinit();
-  if (chgflag && force->kspace) force->kspace->setup();
+  if (chgflag && force->kspace) force->kspace->qsum_qsq();
 }
diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp
index 471485857e..bc6d4eeab8 100644
--- a/src/fix_adapt.cpp
+++ b/src/fix_adapt.cpp
@@ -552,5 +552,5 @@ void FixAdapt::restore_settings()
   }
 
   if (anypair) force->pair->reinit();
-  if (chgflag && force->kspace) force->kspace->setup();
+  if (chgflag && force->kspace) force->kspace->qsum_qsq();
 }
-- 
GitLab


From d3b5ebeb239779ea783ab36cdadd0a6d6962f313 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 20 Jan 2015 17:16:12 +0000
Subject: [PATCH 116/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12962
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-CUDA/pppm_cuda.cpp | 16 +++++++---------
 1 file changed, 7 insertions(+), 9 deletions(-)

diff --git a/src/USER-CUDA/pppm_cuda.cpp b/src/USER-CUDA/pppm_cuda.cpp
index 1e2abdf69e..88fa0e2792 100644
--- a/src/USER-CUDA/pppm_cuda.cpp
+++ b/src/USER-CUDA/pppm_cuda.cpp
@@ -198,7 +198,6 @@ PPPMCuda::~PPPMCuda()
 
 void PPPMCuda::init()
 {
-
   cuda->shared_data.pppm.cudable_force=1;
 
     //if(cuda->finished_run) {PPPM::init(); return;}
@@ -473,8 +472,6 @@ void PPPMCuda::init()
 
   if (order == 0) error->all(FLERR,"PPPMCuda order has been reduced to 0");
 
-
-
   // decomposition of FFT mesh
   // global indices range from 0 to N-1
   // proc owns entire x-dimension, clump of columns in y,z dimensions
@@ -689,18 +686,21 @@ void PPPMCuda::compute(int eflag, int vflag)
   }
 
   // extend size of per-atom arrays if necessary
-  // and force update of device data, if charges can change
+  // force update of device data, if arrays resized or charges changed
+  // NOTE: also need to test for q changed ??
 
-  if ((cu_atom->update_nmax)||(old_nmax==0)||qdynamic) {
+  if (cu_atom->update_nmax || old_nmax == 0) {
     memory->destroy(part2grid);
     nmax = atom->nmax;
     memory->create(part2grid,nmax,3,"pppm:part2grid");
     delete cu_part2grid;
     delete [] adev_data_array;
     adev_data_array=new dev_array[1];
-    cu_part2grid = new cCudaData<int  , int   , yx > ((int*)part2grid,adev_data_array, nmax,3);
+    cu_part2grid = new cCudaData<int  , int   , yx > 
+      ((int*)part2grid,adev_data_array, nmax,3);
 
-    pppm_device_update(&cuda->shared_data,cu_part2grid->dev_data(),atom->nlocal,atom->nmax);
+    pppm_device_update(&cuda->shared_data,cu_part2grid->dev_data(),
+                       atom->nlocal,atom->nmax);
     old_nmax=nmax;
   }
   if(cu_atom->update_nlocal) {pppm_update_nlocal(cu_atom->nlocal);}
@@ -717,7 +717,6 @@ void PPPMCuda::compute(int eflag, int vflag)
   // find grid points for all my particles
   // map my particle charge onto my local 3d density grid
 
-
   my_gettime(CLOCK_REALTIME,&starttime);
 
   particle_map();
@@ -770,7 +769,6 @@ void PPPMCuda::compute(int eflag, int vflag)
 
   // calculate the force on my particles
 
-
   my_gettime(CLOCK_REALTIME,&starttime);
   fieldforce();
   my_gettime(CLOCK_REALTIME,&endtime);
-- 
GitLab


From 4e87fa9fd2f9ffaa312f349ee5648d03925cea39 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 20 Jan 2015 18:55:01 +0000
Subject: [PATCH 117/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12963
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/delete_atoms.cpp | 18 +++++++++++++-----
 src/special.cpp      |  4 ++--
 2 files changed, 15 insertions(+), 7 deletions(-)

diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp
index 30838b7d90..e1c3952bb9 100644
--- a/src/delete_atoms.cpp
+++ b/src/delete_atoms.cpp
@@ -301,7 +301,7 @@ void DeleteAtoms::delete_overlap(int narg, char **arg)
 
   // double loop over owned atoms and their full neighbor list
   // at end of loop, there are no more overlaps
-  // only ever delete owned atom I, never J even if owned
+  // only ever delete owned atom I in I loop iteration, never J even if owned
 
   tagint *tag = atom->tag;
   int *mask = atom->mask;
@@ -340,10 +340,18 @@ void DeleteAtoms::delete_overlap(int narg, char **arg)
       if (factor_lj == 0.0 && factor_coul == 0.0) continue;
 
       // only consider deletion if I,J distance < cutoff
-
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
+      // compute rsq identically on both I,J loop iterations
+      // ignoring possibility that I,J tags are equal
+
+      if (tag[i] < tag[j]) {
+        delx = xtmp - x[j][0];
+        dely = ytmp - x[j][1];
+        delz = ztmp - x[j][2];
+      } else {
+        delx = x[j][0] - xtmp;
+        dely = x[j][1] - ytmp;
+        delz = x[j][2] - ztmp;
+      }
       rsq = delx*delx + dely*dely + delz*delz;
       if (rsq >= cutsq) continue;
 
diff --git a/src/special.cpp b/src/special.cpp
index d081a82abe..4a37c3d798 100644
--- a/src/special.cpp
+++ b/src/special.cpp
@@ -175,7 +175,7 @@ void Special::build()
   memory->destroy(count);
 
   // -----------------------------------------------------
-  // done if special_bonds for 1-3, 1-4 are set to 1.0
+  // done if special_bond weights for 1-3, 1-4 are set to 1.0
   // -----------------------------------------------------
 
   if (force->special_lj[2] == 1.0 && force->special_coul[2] == 1.0 &&
@@ -292,7 +292,7 @@ void Special::build()
 
   memory->destroy(buf);
 
-  // done if special_bonds for 1-4 are set to 1.0
+  // done if special_bond weights for 1-4 are set to 1.0
 
   if (force->special_lj[3] == 1.0 && force->special_coul[3] == 1.0) {
     dedup();
-- 
GitLab


From db1b2197168f9a11046db7768e5b29ec56b782e8 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 20 Jan 2015 18:55:10 +0000
Subject: [PATCH 118/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12964
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/create_bonds.cpp | 227 +++++++++++++++++++++++++++++++++++++++++++
 src/create_bonds.h   |  78 +++++++++++++++
 2 files changed, 305 insertions(+)
 create mode 100644 src/create_bonds.cpp
 create mode 100644 src/create_bonds.h

diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp
new file mode 100644
index 0000000000..91648b5f78
--- /dev/null
+++ b/src/create_bonds.cpp
@@ -0,0 +1,227 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "stdlib.h"
+#include "string.h"
+#include "create_bonds.h"
+#include "atom.h"
+#include "domain.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_request.h"
+#include "neigh_list.h"
+#include "comm.h"
+#include "group.h"
+#include "special.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+CreateBonds::CreateBonds(LAMMPS *lmp) : Pointers(lmp) {}
+
+/* ---------------------------------------------------------------------- */
+
+void CreateBonds::command(int narg, char **arg)
+{
+  if (domain->box_exist == 0)
+    error->all(FLERR,"Create_bonds command before simulation box is defined");
+  if (atom->tag_enable == 0)
+    error->all(FLERR,"Cannot use create_bonds unless atoms have IDs");
+  if (atom->molecular != 1) 
+    error->all(FLERR,"Cannot use create_bonds with non-molecular system");
+
+  if (narg != 5) error->all(FLERR,"Illegal create_bonds command");
+
+  // parse args
+
+  int igroup = group->find(arg[0]);
+  if (igroup == -1) error->all(FLERR,"Cannot find create_bonds group ID");
+  int group1bit = group->bitmask[igroup];
+  igroup = group->find(arg[1]);
+  if (igroup == -1) error->all(FLERR,"Cannot find create_bonds group ID");
+  int group2bit = group->bitmask[igroup];
+
+  int btype = force->inumeric(FLERR,arg[2]);
+  double rmin = force->numeric(FLERR,arg[3]);
+  double rmax = force->numeric(FLERR,arg[4]);
+
+  if (btype <= 0 || btype > atom->nbondtypes) 
+    error->all(FLERR,"Invalid bond type in create_bonds command");
+  if (rmin > rmax) error->all(FLERR,"Illegal create_bonds command");
+
+  double rminsq = rmin*rmin;
+  double rmaxsq = rmax*rmax;
+
+  // store state before bond creation
+
+  bigint nbonds_previous = atom->nbonds;
+
+  // request a full neighbor list for use by this command
+
+  int irequest = neighbor->request(this);
+  neighbor->requests[irequest]->pair = 0;
+  neighbor->requests[irequest]->command = 1;
+  neighbor->requests[irequest]->half = 0;
+  neighbor->requests[irequest]->full = 1;
+  neighbor->requests[irequest]->occasional = 1;
+
+  // init entire system since comm->borders and neighbor->build is done
+  // comm::init needs neighbor::init needs pair::init needs kspace::init, etc
+
+  lmp->init();
+
+  // error check on cutoff
+  // if no pair style, neighbor list will be empty
+
+  if (force->pair == NULL)
+    error->all(FLERR,"Create_bonds requires a pair style be defined");
+  if (rmax > neighbor->cutneighmin)
+    error->all(FLERR,"Create_bonds max distance > minimum neighbor cutoff");
+
+  // require special_bonds 1-2 weights = 0.0 and KSpace = NULL
+  // so that already bonded atom pairs do not appear in neighbor list
+  // otherwise with newton_bond = 1,
+  //   would be hard to check if I-J bond already existed
+  // note that with KSpace, pair with weight = 0 could still be in neigh list
+
+  if (force->special_lj[1] != 0.0 || force->special_coul[1] != 0.0)
+    error->all(FLERR,"Create_bonds command requires "
+               "special_bonds 1-2 weights be 0.0");
+  if (force->kspace_style)
+    error->all(FLERR,"Create_bonds command requires "
+               "no kspace_style be defined");
+
+  // setup domain, communication and neighboring
+  // acquire ghosts and build standard neighbor lists
+
+  if (domain->triclinic) domain->x2lamda(atom->nlocal);
+  domain->pbc();
+  domain->reset_box();
+  comm->setup();
+  if (neighbor->style) neighbor->setup_bins();
+  comm->exchange();
+  comm->borders();
+  if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
+  neighbor->build();
+
+  // build neighbor list this command needs based on earlier request
+
+  NeighList *list = neighbor->lists[irequest];
+  neighbor->build_one(list);
+
+  // loop over all neighs of each atom
+  // compute distance between two atoms consistently on both procs
+  // add bond if group and distance criteria are met
+  // check that bond list does not overflow
+
+  tagint *tag = atom->tag;
+  int *mask = atom->mask;
+  double **x = atom->x;
+  int *num_bond = atom->num_bond;
+  int **bond_type = atom->bond_type;
+  tagint **bond_atom = atom->bond_atom;
+  double newton_bond = force->newton_bond;
+  int nlocal = atom->nlocal;
+  
+  int i,j,ii,jj,inum,jnum,flag;
+  double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+  double factor_lj,factor_coul;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+
+      // only consider bond creation if I,J distance between 2 cutoffs
+      // compute rsq identically on both I,J loop iterations
+      // if I,J tags equal, do not bond atom to itself
+      
+      if (tag[i] < tag[j]) {
+        delx = xtmp - x[j][0];
+        dely = ytmp - x[j][1];
+        delz = ztmp - x[j][2];
+      } else if (tag[i] > tag[j]) {
+        delx = x[j][0] - xtmp;
+        dely = x[j][1] - ytmp;
+        delz = x[j][2] - ztmp;
+      } else continue;
+      rsq = delx*delx + dely*dely + delz*delz;
+      if (rsq < rminsq || rsq > rmaxsq) continue;
+
+      // only consider bond creation if igroup and jgroup match I,J atoms
+
+      flag = 0;
+      if ((mask[i] & group1bit) && (mask[j] & group2bit)) flag = 1;
+      if ((mask[i] & group2bit) && (mask[j] & group1bit)) flag = 1;
+      if (!flag) continue;
+
+      // create bond, check for overflow
+      // on I,J loop iterations, store with 1 or 2 atoms based on newton_bond
+
+      if (!newton_bond || tag[i] < tag[j]) {
+        if (num_bond[i] == atom->bond_per_atom)
+          error->one(FLERR,
+                     "New bond exceeded bonds per atom in create_bonds");
+        bond_type[i][num_bond[i]] = btype;
+        bond_atom[i][num_bond[i]] = tag[j];
+        num_bond[i]++;
+      }
+    }
+  }
+
+  // recount bonds
+
+  bigint nbonds = 0;
+  for (int i = 0; i < nlocal; i++) nbonds += num_bond[i];
+
+  MPI_Allreduce(&nbonds,&atom->nbonds,1,MPI_LMP_BIGINT,MPI_SUM,world);
+  if (!force->newton_bond) atom->nbonds /= 2;
+
+  // print new bond count
+
+  bigint nadd_bonds = atom->nbonds - nbonds_previous;
+
+  if (comm->me == 0) {
+    if (screen) {
+      fprintf(screen,"Added " BIGINT_FORMAT
+              " bonds, new total = " BIGINT_FORMAT "\n",
+              nadd_bonds,atom->nbonds);
+    }
+
+    if (logfile) {
+      fprintf(logfile,"Added " BIGINT_FORMAT
+              " bonds, new total = " BIGINT_FORMAT "\n",
+              nadd_bonds,atom->nbonds);
+    }
+  }
+
+  // re-trigger special list build
+
+  Special special(lmp);
+  special.build();
+}
diff --git a/src/create_bonds.h b/src/create_bonds.h
new file mode 100644
index 0000000000..ea9295f3c1
--- /dev/null
+++ b/src/create_bonds.h
@@ -0,0 +1,78 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMMAND_CLASS
+
+CommandStyle(create_bonds,CreateBonds)
+
+#else
+
+#ifndef LMP_CREATE_BONDS_H
+#define LMP_CREATE_BONDS_H
+
+#include "pointers.h"
+
+namespace LAMMPS_NS {
+
+class CreateBonds : protected Pointers {
+ public:
+  CreateBonds(class LAMMPS *);
+  void command(int, char **);
+
+ private:
+  inline int sbmask(int j) {
+    return j >> SBBITS & 3;
+  }
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Delete_atoms command before simulation box is defined
+
+The delete_atoms command cannot be used before a read_data,
+read_restart, or create_box command.
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Cannot use delete_atoms unless atoms have IDs
+
+Your atoms do not have IDs, so the delete_atoms command cannot be
+used.
+
+E: Could not find delete_atoms group ID
+
+Group ID used in the delete_atoms command does not exist.
+
+E: Could not find delete_atoms region ID
+
+Region ID used in the delete_atoms command does not exist.
+
+E: Delete_atoms requires a pair style be defined
+
+This is because atom deletion within a cutoff uses a pairwise
+neighbor list.
+
+E: Delete_atoms cutoff > neighbor cutoff
+
+Cannot delete atoms further away than a processor knows about.
+
+*/
-- 
GitLab


From 417e5c5caac34bc3b2530d8ed894207331ec0154 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 20 Jan 2015 18:56:29 +0000
Subject: [PATCH 119/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12965
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/create_bonds.html | 115 ++++++++++++++++++++++++++++++++++++++++++
 doc/create_bonds.txt  | 110 ++++++++++++++++++++++++++++++++++++++++
 2 files changed, 225 insertions(+)
 create mode 100644 doc/create_bonds.html
 create mode 100644 doc/create_bonds.txt

diff --git a/doc/create_bonds.html b/doc/create_bonds.html
new file mode 100644
index 0000000000..ac8d40e84e
--- /dev/null
+++ b/doc/create_bonds.html
@@ -0,0 +1,115 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
+
+
+
+
+
+
+<HR>
+
+<H3>create_bonds command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>create_bonds group-ID group2-ID btype rmin rmax 
+</PRE>
+<UL><LI>group-ID = ID of first group
+<LI>group2-ID = ID of second group, bonds will be between atoms in the 2 groups
+<LI>btype = bond type of created bonds
+<LI>rmin = minimum distance between pair of atoms to bond together
+<LI>rmax = minimum distance between pair of atoms to bond together 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>create_bonds all all 1 1.0 1.2
+create_bonds surf solvent 3 2.0 2.4 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Create bonds between pairs of atoms that meet specified distance
+criteria.  The bond interactions can then be computed during a
+simulation by the bond potential defined by the
+<A HREF = "bond_style.html">bond_style</A> and <A HREF = "bond_coeff.html">bond_coeff</A>
+commands.  This command is useful for adding bonds to a system,
+e.g. between nearest neighbors in a lattice of atoms, without having
+to enumerate all the bonds in the data file read by the
+<A HREF = "read_data.html">read_data</A> command.
+</P>
+<P>Note that the flexibility of this command is limited.  It can be used
+several times to create different types of bond at different
+distances.  But it cannot typically create all the bonds that would
+normally be defined in a complex system of molecules.  Also note that
+this command does not add any 3-body or 4-body interactions which,
+depending on your model, may be induced by added bonds,
+e.g. <A HREF = "angle_style.html">angle</A>, <A HREF = "dihedral_style.html">dihedral</A>, or
+<A HREF = "improper_style.html">improper</A> interactions.
+</P>
+<P>All created bonds will be between pairs of atoms I,J where I is in one
+of the two specified groups, and J is in the other.  The two groups
+can be the same, e.g. group "all".  The created bonds will be of bond
+type <I>btype</I>, where <I>btype</I> must be a value between 1 and the number
+of bond types defined.  This maximum value is set by the "bond types"
+field in the header of the data file read by the
+<A HREF = "read_data.html">read_data</A> command, or via the optional "bond/types"
+argument of the <A HREF = "create_box.html">create_box</A> command.
+</P>
+<P>For a bond to be created, an I,J pair of atoms must be a distance D
+apart such that <I>rmin</I> <= D <= <I>rmax</I>.
+</P>
+<P>The following settings must have been made in an input
+script before this command is used:
+</P>
+<UL><LI>special_bonds weight for 1-2 interactions must be 0.0
+<LI>a <A HREF = "pair_style.html">pair_style</A> must be defined
+<LI>no <A HREF = "kspace_style.html">kspace_style</A> defined
+<LI>minimum <A HREF = "pair_style.html">pair_style</A> cutoff + <A HREF = "neighbor.html">neighbor</A> skin >= <I>rmax</I> 
+</UL>
+<P>These settings are required so that a neighbor list can be created to
+search for nearby atoms.  Pairs of atoms that are already bonded
+cannot appear in the neighbor list, to avoid creation of duplicate
+bonds.  The neighbor list for all atom type pairs must also extend to
+a distance that encompasses the <I>rmax</I> for new bonds to create.
+</P>
+<P>An additional requirement is that a simulation be "ready to run", as
+if a <A HREF = "run.html">run</A> command were about to be issued.  This means, for
+example, that all <A HREF = "pair_style.html">pair_style</A> coefficients be set via
+the <A HREF = "pair_coeff.html">pair_coeff</A> command.  A
+<A HREF = "bond_style.html">bond_style</A> command and all bond coefficients must
+also be set, even if no bonds exist before this command is invoked.
+This is because the building of neighbor list requires initialization
+and setup of a simulation, similar to what a <A HREF = "run.html">run</A> command
+would require.
+</P>
+<P>Note that you can change any of these settings after this command
+executes, e.g. if you wish to use long-range Coulombic interactions
+via the <A HREF = "kspace_style.html">kspace_style</A> command for your subsequent
+simulation.
+</P>
+<P>IMPORTANT NOTE: If the system has no bonds to begin with, or if more
+bonds per atom are being added than currently exist, then you must
+insure that the number of bond types and the maximum number of bonds
+per atom are set to large enough values.  Otherwise an error may occur
+when too many bonds are added to an atom.  If the
+<A HREF = "read_data.html">read_data</A> command is used to define the system, these
+2 parameters can be set via the "bond types" and "extra bond per atom"
+fields in the header section of the data file.  If the
+<A HREF = "create_box.html">create_box</A> command is used to define the system,
+these 2 parameters can be set via its optional "bond/types" and
+"extra/bond/per/atom" arguments.  See the doc pages for the 2 commands
+for details.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This command cannot be used with molecular systems defined using
+molecule template files via the <A HREF = "molecule.html">molecule</A> and
+<A HREF = "atom_style.html">atom_style template</A> commands.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "create_atoms.html">create_atoms</A>, <A HREF = "delete_bonds.html">delete_bonds</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/create_bonds.txt b/doc/create_bonds.txt
new file mode 100644
index 0000000000..f5b3dcc337
--- /dev/null
+++ b/doc/create_bonds.txt
@@ -0,0 +1,110 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+create_bonds command :h3
+
+[Syntax:]
+
+create_bonds group-ID group2-ID btype rmin rmax :pre
+
+group-ID = ID of first group
+group2-ID = ID of second group, bonds will be between atoms in the 2 groups
+btype = bond type of created bonds
+rmin = minimum distance between pair of atoms to bond together
+rmax = minimum distance between pair of atoms to bond together :ul
+
+[Examples:]
+
+create_bonds all all 1 1.0 1.2
+create_bonds surf solvent 3 2.0 2.4 :pre
+
+[Description:]
+
+Create bonds between pairs of atoms that meet specified distance
+criteria.  The bond interactions can then be computed during a
+simulation by the bond potential defined by the
+"bond_style"_bond_style.html and "bond_coeff"_bond_coeff.html
+commands.  This command is useful for adding bonds to a system,
+e.g. between nearest neighbors in a lattice of atoms, without having
+to enumerate all the bonds in the data file read by the
+"read_data"_read_data.html command.
+
+Note that the flexibility of this command is limited.  It can be used
+several times to create different types of bond at different
+distances.  But it cannot typically create all the bonds that would
+normally be defined in a complex system of molecules.  Also note that
+this command does not add any 3-body or 4-body interactions which,
+depending on your model, may be induced by added bonds,
+e.g. "angle"_angle_style.html, "dihedral"_dihedral_style.html, or
+"improper"_improper_style.html interactions.
+
+All created bonds will be between pairs of atoms I,J where I is in one
+of the two specified groups, and J is in the other.  The two groups
+can be the same, e.g. group "all".  The created bonds will be of bond
+type {btype}, where {btype} must be a value between 1 and the number
+of bond types defined.  This maximum value is set by the "bond types"
+field in the header of the data file read by the
+"read_data"_read_data.html command, or via the optional "bond/types"
+argument of the "create_box"_create_box.html command.
+
+For a bond to be created, an I,J pair of atoms must be a distance D
+apart such that {rmin} <= D <= {rmax}.
+
+The following settings must have been made in an input
+script before this command is used:
+
+special_bonds weight for 1-2 interactions must be 0.0
+a "pair_style"_pair_style.html must be defined
+no "kspace_style"_kspace_style.html defined
+minimum "pair_style"_pair_style.html cutoff + "neighbor"_neighbor.html skin >= {rmax} :ul
+
+These settings are required so that a neighbor list can be created to
+search for nearby atoms.  Pairs of atoms that are already bonded
+cannot appear in the neighbor list, to avoid creation of duplicate
+bonds.  The neighbor list for all atom type pairs must also extend to
+a distance that encompasses the {rmax} for new bonds to create.
+
+An additional requirement is that a simulation be "ready to run", as
+if a "run"_run.html command were about to be issued.  This means, for
+example, that all "pair_style"_pair_style.html coefficients be set via
+the "pair_coeff"_pair_coeff.html command.  A
+"bond_style"_bond_style.html command and all bond coefficients must
+also be set, even if no bonds exist before this command is invoked.
+This is because the building of neighbor list requires initialization
+and setup of a simulation, similar to what a "run"_run.html command
+would require.
+
+Note that you can change any of these settings after this command
+executes, e.g. if you wish to use long-range Coulombic interactions
+via the "kspace_style"_kspace_style.html command for your subsequent
+simulation.
+
+IMPORTANT NOTE: If the system has no bonds to begin with, or if more
+bonds per atom are being added than currently exist, then you must
+insure that the number of bond types and the maximum number of bonds
+per atom are set to large enough values.  Otherwise an error may occur
+when too many bonds are added to an atom.  If the
+"read_data"_read_data.html command is used to define the system, these
+2 parameters can be set via the "bond types" and "extra bond per atom"
+fields in the header section of the data file.  If the
+"create_box"_create_box.html command is used to define the system,
+these 2 parameters can be set via its optional "bond/types" and
+"extra/bond/per/atom" arguments.  See the doc pages for the 2 commands
+for details.
+
+[Restrictions:]
+
+This command cannot be used with molecular systems defined using
+molecule template files via the "molecule"_molecule.html and
+"atom_style template"_atom_style.html commands.
+
+[Related commands:]
+
+"create_atoms"_create_atoms.html, "delete_bonds"_delete_bonds.html
+
+[Default:] none
-- 
GitLab


From 7361c8d0a3d2e136146ebfdb0a7759b6c5f8911c Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 20 Jan 2015 20:26:59 +0000
Subject: [PATCH 120/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12966
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/delete_atoms.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp
index e1c3952bb9..5bdf33318b 100644
--- a/src/delete_atoms.cpp
+++ b/src/delete_atoms.cpp
@@ -271,8 +271,8 @@ void DeleteAtoms::delete_overlap(int narg, char **arg)
 
   if (force->pair == NULL)
     error->all(FLERR,"Delete_atoms requires a pair style be defined");
-  if (cut > neighbor->cutneighmax)
-    error->all(FLERR,"Delete_atoms cutoff > neighbor cutoff");
+  if (cut > neighbor->cutneighmin)
+    error->all(FLERR,"Delete_atoms cutoff > minimum neighbor cutoff");
 
   // setup domain, communication and neighboring
   // acquire ghosts and build standard neighbor lists
-- 
GitLab


From 774cd794a5de9d2d738491cb49d17ae522f4dc7c Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 20 Jan 2015 20:27:12 +0000
Subject: [PATCH 121/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12967
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/create_bonds.html | 17 ++++++++---------
 doc/create_bonds.txt  | 17 ++++++++---------
 2 files changed, 16 insertions(+), 18 deletions(-)

diff --git a/doc/create_bonds.html b/doc/create_bonds.html
index ac8d40e84e..13267df97f 100644
--- a/doc/create_bonds.html
+++ b/doc/create_bonds.html
@@ -72,15 +72,14 @@ cannot appear in the neighbor list, to avoid creation of duplicate
 bonds.  The neighbor list for all atom type pairs must also extend to
 a distance that encompasses the <I>rmax</I> for new bonds to create.
 </P>
-<P>An additional requirement is that a simulation be "ready to run", as
-if a <A HREF = "run.html">run</A> command were about to be issued.  This means, for
-example, that all <A HREF = "pair_style.html">pair_style</A> coefficients be set via
-the <A HREF = "pair_coeff.html">pair_coeff</A> command.  A
-<A HREF = "bond_style.html">bond_style</A> command and all bond coefficients must
-also be set, even if no bonds exist before this command is invoked.
-This is because the building of neighbor list requires initialization
-and setup of a simulation, similar to what a <A HREF = "run.html">run</A> command
-would require.
+<P>An additional requirement is that your system must be ready to perform
+a simulation.  This means, for example, that all
+<A HREF = "pair_style.html">pair_style</A> coefficients be set via the
+<A HREF = "pair_coeff.html">pair_coeff</A> command.  A <A HREF = "bond_style.html">bond_style</A>
+command and all bond coefficients must also be set, even if no bonds
+exist before this command is invoked.  This is because the building of
+neighbor list requires initialization and setup of a simulation,
+similar to what a <A HREF = "run.html">run</A> command would require.
 </P>
 <P>Note that you can change any of these settings after this command
 executes, e.g. if you wish to use long-range Coulombic interactions
diff --git a/doc/create_bonds.txt b/doc/create_bonds.txt
index f5b3dcc337..dd48a019d4 100644
--- a/doc/create_bonds.txt
+++ b/doc/create_bonds.txt
@@ -69,15 +69,14 @@ cannot appear in the neighbor list, to avoid creation of duplicate
 bonds.  The neighbor list for all atom type pairs must also extend to
 a distance that encompasses the {rmax} for new bonds to create.
 
-An additional requirement is that a simulation be "ready to run", as
-if a "run"_run.html command were about to be issued.  This means, for
-example, that all "pair_style"_pair_style.html coefficients be set via
-the "pair_coeff"_pair_coeff.html command.  A
-"bond_style"_bond_style.html command and all bond coefficients must
-also be set, even if no bonds exist before this command is invoked.
-This is because the building of neighbor list requires initialization
-and setup of a simulation, similar to what a "run"_run.html command
-would require.
+An additional requirement is that your system must be ready to perform
+a simulation.  This means, for example, that all
+"pair_style"_pair_style.html coefficients be set via the
+"pair_coeff"_pair_coeff.html command.  A "bond_style"_bond_style.html
+command and all bond coefficients must also be set, even if no bonds
+exist before this command is invoked.  This is because the building of
+neighbor list requires initialization and setup of a simulation,
+similar to what a "run"_run.html command would require.
 
 Note that you can change any of these settings after this command
 executes, e.g. if you wish to use long-range Coulombic interactions
-- 
GitLab


From 0bf4d0a91a1a327e25c7be997f515323c9d3120c Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 20 Jan 2015 20:27:18 +0000
Subject: [PATCH 122/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12968
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/delete_atoms.html | 6 +++---
 doc/delete_atoms.txt  | 6 +++---
 2 files changed, 6 insertions(+), 6 deletions(-)

diff --git a/doc/delete_atoms.html b/doc/delete_atoms.html
index 018459f08f..c0dc0590d8 100644
--- a/doc/delete_atoms.html
+++ b/doc/delete_atoms.html
@@ -129,9 +129,9 @@ ghost atoms and build a neighbor list.  This means that your system
 must be ready to perform a simulation before using this command (force
 fields setup, atom masses set, etc).  Since a neighbor list is used to
 find overlapping atom pairs, it also means that you must define a
-<A HREF = "pair_style.html">pair style</A> with force cutoffs greater than or equal
-to the desired overlap cutoff between pairs of relevant atom types,
-even though the pair potential will not be evaluated.
+<A HREF = "pair_style.html">pair style</A> with the minimum force cutoff distance
+between any pair of atoms types (plus the <A HREF = "neighbor.html">neighbor</A>
+skin) >= the specified overlap cutoff.
 </P>
 <P>If the <A HREF = "special_bonds.html">special_bonds</A> command is used with a
 setting of 0, then a pair of bonded atoms (1-2, 1-3, or 1-4) will not
diff --git a/doc/delete_atoms.txt b/doc/delete_atoms.txt
index 93ef0a25dc..bf6d1ad2a7 100644
--- a/doc/delete_atoms.txt
+++ b/doc/delete_atoms.txt
@@ -121,9 +121,9 @@ ghost atoms and build a neighbor list.  This means that your system
 must be ready to perform a simulation before using this command (force
 fields setup, atom masses set, etc).  Since a neighbor list is used to
 find overlapping atom pairs, it also means that you must define a
-"pair style"_pair_style.html with force cutoffs greater than or equal
-to the desired overlap cutoff between pairs of relevant atom types,
-even though the pair potential will not be evaluated.
+"pair style"_pair_style.html with the minimum force cutoff distance
+between any pair of atoms types (plus the "neighbor"_neighbor.html
+skin) >= the specified overlap cutoff.
 
 If the "special_bonds"_special_bonds.html command is used with a
 setting of 0, then a pair of bonded atoms (1-2, 1-3, or 1-4) will not
-- 
GitLab


From 3a9f39d1763c92e752c6dd0fbae298e6446f9278 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 20 Jan 2015 20:27:27 +0000
Subject: [PATCH 123/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12969
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_commands.html | 28 ++++++++++++++--------------
 doc/Section_commands.txt  |  1 +
 2 files changed, 15 insertions(+), 14 deletions(-)

diff --git a/doc/Section_commands.html b/doc/Section_commands.html
index 20e547d4e2..97acab5866 100644
--- a/doc/Section_commands.html
+++ b/doc/Section_commands.html
@@ -363,20 +363,20 @@ in the command's documentation.
 <DIV ALIGN=center><TABLE  BORDER=1 >
 <TR ALIGN="center"><TD ><A HREF = "angle_coeff.html">angle_coeff</A></TD><TD ><A HREF = "angle_style.html">angle_style</A></TD><TD ><A HREF = "atom_modify.html">atom_modify</A></TD><TD ><A HREF = "atom_style.html">atom_style</A></TD><TD ><A HREF = "balance.html">balance</A></TD><TD ><A HREF = "bond_coeff.html">bond_coeff</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "bond_style.html">bond_style</A></TD><TD ><A HREF = "boundary.html">boundary</A></TD><TD ><A HREF = "box.html">box</A></TD><TD ><A HREF = "change_box.html">change_box</A></TD><TD ><A HREF = "clear.html">clear</A></TD><TD ><A HREF = "comm_modify.html">comm_modify</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "comm_style.html">comm_style</A></TD><TD ><A HREF = "compute.html">compute</A></TD><TD ><A HREF = "compute_modify.html">compute_modify</A></TD><TD ><A HREF = "create_atoms.html">create_atoms</A></TD><TD ><A HREF = "create_box.html">create_box</A></TD><TD ><A HREF = "delete_atoms.html">delete_atoms</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "delete_bonds.html">delete_bonds</A></TD><TD ><A HREF = "dielectric.html">dielectric</A></TD><TD ><A HREF = "dihedral_coeff.html">dihedral_coeff</A></TD><TD ><A HREF = "dihedral_style.html">dihedral_style</A></TD><TD ><A HREF = "dimension.html">dimension</A></TD><TD ><A HREF = "displace_atoms.html">displace_atoms</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "dump.html">dump</A></TD><TD ><A HREF = "dump_image.html">dump image</A></TD><TD ><A HREF = "dump_modify.html">dump_modify</A></TD><TD ><A HREF = "dump_image.html">dump movie</A></TD><TD ><A HREF = "echo.html">echo</A></TD><TD ><A HREF = "fix.html">fix</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_modify.html">fix_modify</A></TD><TD ><A HREF = "group.html">group</A></TD><TD ><A HREF = "if.html">if</A></TD><TD ><A HREF = "improper_coeff.html">improper_coeff</A></TD><TD ><A HREF = "improper_style.html">improper_style</A></TD><TD ><A HREF = "include.html">include</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "jump.html">jump</A></TD><TD ><A HREF = "kspace_modify.html">kspace_modify</A></TD><TD ><A HREF = "kspace_style.html">kspace_style</A></TD><TD ><A HREF = "label.html">label</A></TD><TD ><A HREF = "lattice.html">lattice</A></TD><TD ><A HREF = "log.html">log</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "mass.html">mass</A></TD><TD ><A HREF = "minimize.html">minimize</A></TD><TD ><A HREF = "min_modify.html">min_modify</A></TD><TD ><A HREF = "min_style.html">min_style</A></TD><TD ><A HREF = "molecule.html">molecule</A></TD><TD ><A HREF = "neb.html">neb</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "neigh_modify.html">neigh_modify</A></TD><TD ><A HREF = "neighbor.html">neighbor</A></TD><TD ><A HREF = "newton.html">newton</A></TD><TD ><A HREF = "next.html">next</A></TD><TD ><A HREF = "package.html">package</A></TD><TD ><A HREF = "pair_coeff.html">pair_coeff</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_modify.html">pair_modify</A></TD><TD ><A HREF = "pair_style.html">pair_style</A></TD><TD ><A HREF = "pair_write.html">pair_write</A></TD><TD ><A HREF = "partition.html">partition</A></TD><TD ><A HREF = "prd.html">prd</A></TD><TD ><A HREF = "print.html">print</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "processors.html">processors</A></TD><TD ><A HREF = "quit.html">quit</A></TD><TD ><A HREF = "read_data.html">read_data</A></TD><TD ><A HREF = "read_dump.html">read_dump</A></TD><TD ><A HREF = "read_restart.html">read_restart</A></TD><TD ><A HREF = "region.html">region</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "replicate.html">replicate</A></TD><TD ><A HREF = "rerun.html">rerun</A></TD><TD ><A HREF = "reset_timestep.html">reset_timestep</A></TD><TD ><A HREF = "restart.html">restart</A></TD><TD ><A HREF = "run.html">run</A></TD><TD ><A HREF = "run_style.html">run_style</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "set.html">set</A></TD><TD ><A HREF = "shell.html">shell</A></TD><TD ><A HREF = "special_bonds.html">special_bonds</A></TD><TD ><A HREF = "suffix.html">suffix</A></TD><TD ><A HREF = "tad.html">tad</A></TD><TD ><A HREF = "temper.html">temper</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "thermo.html">thermo</A></TD><TD ><A HREF = "thermo_modify.html">thermo_modify</A></TD><TD ><A HREF = "thermo_style.html">thermo_style</A></TD><TD ><A HREF = "timestep.html">timestep</A></TD><TD ><A HREF = "uncompute.html">uncompute</A></TD><TD ><A HREF = "undump.html">undump</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "unfix.html">unfix</A></TD><TD ><A HREF = "units.html">units</A></TD><TD ><A HREF = "variable.html">variable</A></TD><TD ><A HREF = "velocity.html">velocity</A></TD><TD ><A HREF = "write_data.html">write_data</A></TD><TD ><A HREF = "write_dump.html">write_dump</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "write_restart.html">write_restart</A> 
+<TR ALIGN="center"><TD ><A HREF = "comm_style.html">comm_style</A></TD><TD ><A HREF = "compute.html">compute</A></TD><TD ><A HREF = "compute_modify.html">compute_modify</A></TD><TD ><A HREF = "create_atoms.html">create_atoms</A></TD><TD ><A HREF = "create_bonds.html">create_bonds</A></TD><TD ><A HREF = "create_box.html">create_box</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "delete_atoms.html">delete_atoms</A></TD><TD ><A HREF = "delete_bonds.html">delete_bonds</A></TD><TD ><A HREF = "dielectric.html">dielectric</A></TD><TD ><A HREF = "dihedral_coeff.html">dihedral_coeff</A></TD><TD ><A HREF = "dihedral_style.html">dihedral_style</A></TD><TD ><A HREF = "dimension.html">dimension</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "displace_atoms.html">displace_atoms</A></TD><TD ><A HREF = "dump.html">dump</A></TD><TD ><A HREF = "dump_image.html">dump image</A></TD><TD ><A HREF = "dump_modify.html">dump_modify</A></TD><TD ><A HREF = "dump_image.html">dump movie</A></TD><TD ><A HREF = "echo.html">echo</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix.html">fix</A></TD><TD ><A HREF = "fix_modify.html">fix_modify</A></TD><TD ><A HREF = "group.html">group</A></TD><TD ><A HREF = "if.html">if</A></TD><TD ><A HREF = "improper_coeff.html">improper_coeff</A></TD><TD ><A HREF = "improper_style.html">improper_style</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "include.html">include</A></TD><TD ><A HREF = "jump.html">jump</A></TD><TD ><A HREF = "kspace_modify.html">kspace_modify</A></TD><TD ><A HREF = "kspace_style.html">kspace_style</A></TD><TD ><A HREF = "label.html">label</A></TD><TD ><A HREF = "lattice.html">lattice</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "log.html">log</A></TD><TD ><A HREF = "mass.html">mass</A></TD><TD ><A HREF = "minimize.html">minimize</A></TD><TD ><A HREF = "min_modify.html">min_modify</A></TD><TD ><A HREF = "min_style.html">min_style</A></TD><TD ><A HREF = "molecule.html">molecule</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "neb.html">neb</A></TD><TD ><A HREF = "neigh_modify.html">neigh_modify</A></TD><TD ><A HREF = "neighbor.html">neighbor</A></TD><TD ><A HREF = "newton.html">newton</A></TD><TD ><A HREF = "next.html">next</A></TD><TD ><A HREF = "package.html">package</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_coeff.html">pair_coeff</A></TD><TD ><A HREF = "pair_modify.html">pair_modify</A></TD><TD ><A HREF = "pair_style.html">pair_style</A></TD><TD ><A HREF = "pair_write.html">pair_write</A></TD><TD ><A HREF = "partition.html">partition</A></TD><TD ><A HREF = "prd.html">prd</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "print.html">print</A></TD><TD ><A HREF = "processors.html">processors</A></TD><TD ><A HREF = "quit.html">quit</A></TD><TD ><A HREF = "read_data.html">read_data</A></TD><TD ><A HREF = "read_dump.html">read_dump</A></TD><TD ><A HREF = "read_restart.html">read_restart</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "region.html">region</A></TD><TD ><A HREF = "replicate.html">replicate</A></TD><TD ><A HREF = "rerun.html">rerun</A></TD><TD ><A HREF = "reset_timestep.html">reset_timestep</A></TD><TD ><A HREF = "restart.html">restart</A></TD><TD ><A HREF = "run.html">run</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "run_style.html">run_style</A></TD><TD ><A HREF = "set.html">set</A></TD><TD ><A HREF = "shell.html">shell</A></TD><TD ><A HREF = "special_bonds.html">special_bonds</A></TD><TD ><A HREF = "suffix.html">suffix</A></TD><TD ><A HREF = "tad.html">tad</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "temper.html">temper</A></TD><TD ><A HREF = "thermo.html">thermo</A></TD><TD ><A HREF = "thermo_modify.html">thermo_modify</A></TD><TD ><A HREF = "thermo_style.html">thermo_style</A></TD><TD ><A HREF = "timestep.html">timestep</A></TD><TD ><A HREF = "uncompute.html">uncompute</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "undump.html">undump</A></TD><TD ><A HREF = "unfix.html">unfix</A></TD><TD ><A HREF = "units.html">units</A></TD><TD ><A HREF = "variable.html">variable</A></TD><TD ><A HREF = "velocity.html">velocity</A></TD><TD ><A HREF = "write_data.html">write_data</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "write_dump.html">write_dump</A></TD><TD ><A HREF = "write_restart.html">write_restart</A> 
 </TD></TR></TABLE></DIV>
 
 <P>These are additional commands in USER packages, which can be used if
diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt
index 09baad3151..1f52f9dc02 100644
--- a/doc/Section_commands.txt
+++ b/doc/Section_commands.txt
@@ -372,6 +372,7 @@ in the command's documentation.
 "compute"_compute.html,
 "compute_modify"_compute_modify.html,
 "create_atoms"_create_atoms.html,
+"create_bonds"_create_bonds.html,
 "create_box"_create_box.html,
 "delete_atoms"_delete_atoms.html,
 "delete_bonds"_delete_bonds.html,
-- 
GitLab


From 106b16942e26c670fe5006bd7582a785fbffb39f Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 20 Jan 2015 22:26:55 +0000
Subject: [PATCH 124/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12970
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/create_bonds.cpp | 6 ++++--
 src/delete_atoms.cpp | 6 ++++--
 2 files changed, 8 insertions(+), 4 deletions(-)

diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp
index 91648b5f78..3de639c30a 100644
--- a/src/create_bonds.cpp
+++ b/src/create_bonds.cpp
@@ -87,8 +87,10 @@ void CreateBonds::command(int narg, char **arg)
 
   if (force->pair == NULL)
     error->all(FLERR,"Create_bonds requires a pair style be defined");
-  if (rmax > neighbor->cutneighmin)
-    error->all(FLERR,"Create_bonds max distance > minimum neighbor cutoff");
+  if (rmax > neighbor->cutneighmax)
+    error->all(FLERR,"Create_bonds max distance > neighbor cutoff");
+  if (rmax > neighbor->cutneighmin && comm->me == 0)
+    error->warning(FLERR,"Create_bonds max distance > minimum neighbor cutoff");
 
   // require special_bonds 1-2 weights = 0.0 and KSpace = NULL
   // so that already bonded atom pairs do not appear in neighbor list
diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp
index 5bdf33318b..d5a7a8abf1 100644
--- a/src/delete_atoms.cpp
+++ b/src/delete_atoms.cpp
@@ -271,8 +271,10 @@ void DeleteAtoms::delete_overlap(int narg, char **arg)
 
   if (force->pair == NULL)
     error->all(FLERR,"Delete_atoms requires a pair style be defined");
-  if (cut > neighbor->cutneighmin)
-    error->all(FLERR,"Delete_atoms cutoff > minimum neighbor cutoff");
+  if (cut > neighbor->cutneighmax)
+    error->all(FLERR,"Delete_atoms cutoff > max neighbor cutoff");
+  if (cut > neighbor->cutneighmin && comm->me == 0)
+    error->warning(FLERR,"Delete_atoms cutoff > minimum neighbor cutoff");
 
   // setup domain, communication and neighboring
   // acquire ghosts and build standard neighbor lists
-- 
GitLab


From c5ea04961d277811360e3084f2582cd4773c6443 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 20 Jan 2015 22:38:29 +0000
Subject: [PATCH 125/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12971
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 examples/balance/in.balance                   |   2 +-
 examples/balance/in.balance.bond.fast         |  63 +++
 examples/balance/in.balance.bond.slow         |  62 +++
 .../log.balance.bond.fast.21Jan15.linux.1     | 203 +++++++
 .../log.balance.bond.fast.21Jan15.linux.4     | 203 +++++++
 .../log.balance.bond.slow.21Jan15.linux.1     | 502 ++++++++++++++++++
 .../log.balance.bond.slow.21Jan15.linux.4     | 502 ++++++++++++++++++
 7 files changed, 1536 insertions(+), 1 deletion(-)
 create mode 100644 examples/balance/in.balance.bond.fast
 create mode 100644 examples/balance/in.balance.bond.slow
 create mode 100644 examples/balance/log.balance.bond.fast.21Jan15.linux.1
 create mode 100644 examples/balance/log.balance.bond.fast.21Jan15.linux.4
 create mode 100644 examples/balance/log.balance.bond.slow.21Jan15.linux.1
 create mode 100644 examples/balance/log.balance.bond.slow.21Jan15.linux.4

diff --git a/examples/balance/in.balance b/examples/balance/in.balance
index bd5202699d..e0fb5078aa 100644
--- a/examples/balance/in.balance
+++ b/examples/balance/in.balance
@@ -39,7 +39,7 @@ fix             10 all balance 50 0.9 rcb
 
 #compute         1 all property/atom proc
 #variable        p atom c_1%10
-#dump            2 all custom 50 tmp2.dump id v_p x y z
+#dump            2 all custom 50 tmp.dump id v_p x y z
 
 #dump            3 all image 50 image.*.jpg v_p type &
 #                adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
diff --git a/examples/balance/in.balance.bond.fast b/examples/balance/in.balance.bond.fast
new file mode 100644
index 0000000000..d1d86727a3
--- /dev/null
+++ b/examples/balance/in.balance.bond.fast
@@ -0,0 +1,63 @@
+# 2d circle of particles inside a box with LJ walls
+
+variable        b index 0
+
+variable	x index 50
+variable	y index 20
+variable	d index 20
+variable	v index 5
+variable	w index 2
+                
+units		lj
+dimension       2
+atom_style	bond
+boundary        f f p
+
+lattice		hex 0.85
+region		box block 0 $x 0 $y -0.5 0.5
+create_box	1 box bond/types 1 extra/bond/per/atom 6
+region		circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
+create_atoms	1 region circle
+mass		1 1.0
+
+velocity	all create 0.5 87287 loop geom
+velocity        all set $v $w 0 sum yes
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 10.0 1.0 2.5
+
+bond_style      harmonic
+bond_coeff      1 10.0 1.2
+
+# need to preserve 1-3, 1-4 pairwise interactions during hard collisions
+
+special_bonds   lj/coul 0 1 1
+create_bonds    all all 1 1.0 1.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
+fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
+
+comm_style      tiled
+comm_modify     cutoff 5.0
+fix             10 all balance 50 0.9 rcb
+
+#compute         1 all property/atom proc
+#variable        p atom (c_1%10)+1
+#dump            2 all custom 50 tmp.dump id v_p x y z
+
+#dump            3 all image 200 image.*.jpg v_p type bond atom 0.25 &
+#                adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
+#variable        colors string &
+#                "red green blue yellow white &
+#                purple pink orange lime gray"
+#dump_modify     3 pad 5 amap 0 10 sa 1 10 ${colors}
+
+thermo_style    custom step temp epair press f_10[3] f_10
+thermo          100                
+
+run		10000
diff --git a/examples/balance/in.balance.bond.slow b/examples/balance/in.balance.bond.slow
new file mode 100644
index 0000000000..fdf0ea6c48
--- /dev/null
+++ b/examples/balance/in.balance.bond.slow
@@ -0,0 +1,62 @@
+# 2d circle of particles inside a box with LJ walls
+
+variable        b index 0
+
+variable	x index 50
+variable	y index 20
+variable	d index 20
+
+# careful not to slam into wall too hard
+
+variable	v index 0.3
+variable	w index 0.08
+                
+units		lj
+dimension       2
+atom_style	bond
+boundary        f f p
+
+lattice		hex 0.85
+region		box block 0 $x 0 $y -0.5 0.5
+create_box	1 box bond/types 1 extra/bond/per/atom 6
+region		circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
+create_atoms	1 region circle
+mass		1 1.0
+
+velocity	all create 0.5 87287 loop geom
+velocity        all set $v $w 0 sum yes
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 10.0 1.0 2.5
+
+bond_style      harmonic
+bond_coeff      1 10.0 1.2
+
+create_bonds    all all 1 1.0 1.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
+fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
+
+comm_style      tiled
+fix             10 all balance 50 0.9 rcb
+
+#compute         1 all property/atom proc
+#variable        p atom (c_1%10)+1
+#dump            2 all custom 50 tmp.dump id v_p x y z
+
+#dump            3 all image 200 image.*.jpg v_p type bond atom 0.25 &
+#                adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
+#variable        colors string &
+#                "red green blue yellow white &
+#                purple pink orange lime gray"
+#dump_modify     3 pad 5 amap 0 10 sa 1 10 ${colors}
+
+thermo_style    custom step temp epair press f_10[3] f_10
+thermo          100                
+
+run		40000
diff --git a/examples/balance/log.balance.bond.fast.21Jan15.linux.1 b/examples/balance/log.balance.bond.fast.21Jan15.linux.1
new file mode 100644
index 0000000000..6c7ea17e6e
--- /dev/null
+++ b/examples/balance/log.balance.bond.fast.21Jan15.linux.1
@@ -0,0 +1,203 @@
+LAMMPS (20 Jan 2015)
+# 2d circle of particles inside a box with LJ walls
+
+variable        b index 0
+
+variable	x index 50
+variable	y index 20
+variable	d index 20
+variable	v index 5
+variable	w index 2
+
+units		lj
+dimension       2
+atom_style	bond
+boundary        f f p
+
+lattice		hex 0.85
+Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
+region		box block 0 $x 0 $y -0.5 0.5
+region		box block 0 50 0 $y -0.5 0.5
+region		box block 0 50 0 20 -0.5 0.5
+create_box	1 box bond/types 1 extra/bond/per/atom 6
+Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
+  1 by 1 by 1 MPI processor grid
+region		circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
+region		circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
+region		circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
+region		circle sphere 11 6.7735026918962581988 0.0 10
+create_atoms	1 region circle
+Created 361 atoms
+mass		1 1.0
+
+velocity	all create 0.5 87287 loop geom
+velocity        all set $v $w 0 sum yes
+velocity        all set 5 $w 0 sum yes
+velocity        all set 5 2 0 sum yes
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 10.0 1.0 2.5
+
+bond_style      harmonic
+bond_coeff      1 10.0 1.2
+
+# need to preserve 1-3, 1-4 pairwise interactions during hard collisions
+
+special_bonds   lj/coul 0 1 1
+  0 = max # of 1-2 neighbors
+  1 = max # of special neighbors
+create_bonds    all all 1 1.0 1.5
+Added 1014 bonds, new total = 1014
+  6 = max # of 1-2 neighbors
+  6 = max # of special neighbors
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
+fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
+fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
+fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
+
+comm_style      tiled
+comm_modify     cutoff 5.0
+fix             10 all balance 50 0.9 rcb
+
+#compute         1 all property/atom proc
+#variable        p atom (c_1%10)+1
+#dump            2 all custom 50 tmp.dump id v_p x y z
+
+#dump            3 all image 200 image.*.jpg v_p type bond atom 0.25 #                adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
+#variable        colors string #                "red green blue yellow white #                purple pink orange lime gray"
+#dump_modify     3 pad 5 amap 0 10 sa 1 10 ${colors}
+
+thermo_style    custom step temp epair press f_10[3] f_10
+thermo          100
+
+run		10000
+Memory usage per processor = 4.44159 Mbytes
+Step Temp E_pair Press 10[3] 10 
+       0    25.701528   -2.2032569    3.1039469            1            1 
+     100    27.623422    -6.228166    2.6542136            1            1 
+     200     33.35302   -15.746749    3.2018248            1            1 
+     300     39.17734     -24.1557    4.9116986            1            1 
+     400    41.660701   -27.615203    8.6214672            1            1 
+     500    37.155021   -24.097062    3.2656511            1            1 
+     600    35.073269   -21.540753    2.3563146            1            1 
+     700    36.834048   -22.263806    3.9446575            1            1 
+     800    38.779544   -24.439636    5.2926515            1            1 
+     900    37.764544   -24.918222    4.1067761            1            1 
+    1000    39.214315   -25.607167    5.7436264            1            1 
+    1100    34.711773   -22.939107    3.8075193            1            1 
+    1200    32.350981   -21.801614    5.4992314            1            1 
+    1300    31.087697   -19.400319    7.0568771            1            1 
+    1400    30.305238   -17.852561     5.272329            1            1 
+    1500    26.876554   -15.614136    1.7313695            1            1 
+    1600    25.520319   -14.820378    1.1610394            1            1 
+    1700    25.583866   -13.603046    1.1045813            1            1 
+    1800    25.475452   -13.121538    2.0386901            1            1 
+    1900     25.53171   -12.007373    2.1202605            1            1 
+    2000    25.959412   -13.074754    1.8072299            1            1 
+    2100    28.127374   -14.657159    1.2365137            1            1 
+    2200    26.811943   -12.963554    2.0979841            1            1 
+    2300    25.754468   -12.882263    1.9859074            1            1 
+    2400    26.397386    -13.50675    1.8439925            1            1 
+    2500    26.226779   -13.176545    2.0562487            1            1 
+    2600     26.36113   -13.830312    2.7656768            1            1 
+    2700    26.091842   -14.507808    3.5103247            1            1 
+    2800    25.859086   -14.020446     1.774521            1            1 
+    2900    21.897888   -13.158283   0.48699163            1            1 
+    3000    20.406116   -11.204565   -0.5964511            1            1 
+    3100    20.858327   -10.337012   0.11898702            1            1 
+    3200    21.516837   -10.333517    0.2641953            1            1 
+    3300     23.07237   -11.291785    1.2081954            1            1 
+    3400    25.392241   -13.247098    0.7030958            1            1 
+    3500    25.819429   -12.675177     2.033555            1            1 
+    3600    25.037231   -12.366459    2.0793386            1            1 
+    3700    23.944539   -11.027573   0.57647796            1            1 
+    3800    22.676166   -10.405731   0.23488488            1            1 
+    3900    21.075382   -9.4705914  0.032027373            1            1 
+    4000    23.816723   -11.168738    0.7446704            1            1 
+    4100    24.557566   -11.359442    1.4192388            1            1 
+    4200    23.474589    -11.38847    1.2289527            1            1 
+    4300    21.936191   -11.309198  -0.81923475            1            1 
+    4400    21.802163   -10.399593    -0.298252            1            1 
+    4500    22.192284   -10.539866   0.38230469            1            1 
+    4600    23.651684   -10.740589    1.4685321            1            1 
+    4700      23.1095    -11.95823   0.43469901            1            1 
+    4800    22.671084   -11.201971    0.5766232            1            1 
+    4900    22.115308   -11.036275   0.30521409            1            1 
+    5000    21.965557   -10.441122  -0.59235266            1            1 
+    5100    23.249361   -11.187019   0.33204798            1            1 
+    5200    22.951101   -11.280229   0.29317484            1            1 
+    5300    22.536559   -10.274024   0.57603522            1            1 
+    5400    23.081711   -10.926673   -0.7206378            1            1 
+    5500    24.110978   -12.081003  -0.49696138            1            1 
+    5600     24.60867   -11.808475    1.9153035            1            1 
+    5700     24.91524   -13.572414   0.23887774            1            1 
+    5800    23.596848   -12.042942   0.53692521            1            1 
+    5900    22.723517   -11.302192    1.1883397            1            1 
+    6000     22.65384   -10.775043     1.008983            1            1 
+    6100    22.795472   -10.948454  -0.11394295            1            1 
+    6200    21.805601   -11.073296  -0.37848264            1            1 
+    6300    23.531974     -12.3398  -0.31023717            1            1 
+    6400    23.788692    -12.00087    1.0778684            1            1 
+    6500     23.09771   -11.451539   0.58575792            1            1 
+    6600    22.532906   -11.202202  -0.43541813            1            1 
+    6700    23.154697   -10.329622    0.2217121            1            1 
+    6800    22.523842   -9.8783418   0.14986428            1            1 
+    6900    23.122939   -10.663183 -0.039039378            1            1 
+    7000    24.608416   -10.970679   0.74360604            1            1 
+    7100    24.166564   -11.487147   0.64387099            1            1 
+    7200    23.686058   -10.715896    1.2925085            1            1 
+    7300    21.736425   -10.352004    1.0764821            1            1 
+    7400    21.756938   -10.074508    1.0701387            1            1 
+    7500    22.323591   -11.203855  -0.36457356            1            1 
+    7600    22.730259   -10.662609   0.73122128            1            1 
+    7700    23.202667   -11.659299    0.7119523            1            1 
+    7800    23.471274    -11.74546   0.84848437            1            1 
+    7900    23.949693   -11.305441    1.1163795            1            1 
+    8000     22.47431   -10.130036 -0.066154223            1            1 
+    8100    21.305517    -9.523347   0.21062991            1            1 
+    8200     22.14769   -10.939055  -0.33086967            1            1 
+    8300    22.581082    -10.60462   0.56817072            1            1 
+    8400    21.856655   -9.8759247   0.60046875            1            1 
+    8500    22.971535   -10.126406   0.46814301            1            1 
+    8600    21.888692   -10.223103   0.29953654            1            1 
+    8700     21.93789   -9.7821619   0.51904139            1            1 
+    8800    23.068366   -9.4753396    1.3557868            1            1 
+    8900    21.011634   -9.5857411  -0.13494832            1            1 
+    9000    23.266565   -10.310167  0.096937028            1            1 
+    9100    24.112118   -11.204616   0.20521367            1            1 
+    9200     24.11651   -11.994971  0.060396253            1            1 
+    9300    22.453882   -11.015744  -0.33537139            1            1 
+    9400    21.910618    -9.319849   0.74015472            1            1 
+    9500    22.605739   -9.7058087 -0.054051974            1            1 
+    9600    22.758713   -9.2000096    1.1199546            1            1 
+    9700    22.547301   -11.348949  -0.84949978            1            1 
+    9800    22.247969   -9.6757072    1.0696272            1            1 
+    9900    22.906215   -11.062401  -0.54889231            1            1 
+   10000     22.67397   -10.692979   0.57023228            1            1 
+Loop time of 1.70238 on 1 procs for 10000 steps with 361 atoms
+
+Pair  time (%) = 0.492921 (28.9548)
+Bond  time (%) = 0.2415 (14.1861)
+Neigh time (%) = 0.832589 (48.9074)
+Comm  time (%) = 0.0141609 (0.831829)
+Outpt time (%) = 0.00105119 (0.0617482)
+Other time (%) = 0.120155 (7.05806)
+
+Nlocal:    361 ave 361 max 361 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    2706 ave 2706 max 2706 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 2706
+Ave neighs/atom = 7.49584
+Ave special neighs/atom = 5.61773
+Neighbor list builds = 4877
+Dangerous builds = 0
diff --git a/examples/balance/log.balance.bond.fast.21Jan15.linux.4 b/examples/balance/log.balance.bond.fast.21Jan15.linux.4
new file mode 100644
index 0000000000..17e4309693
--- /dev/null
+++ b/examples/balance/log.balance.bond.fast.21Jan15.linux.4
@@ -0,0 +1,203 @@
+LAMMPS (20 Jan 2015)
+# 2d circle of particles inside a box with LJ walls
+
+variable        b index 0
+
+variable	x index 50
+variable	y index 20
+variable	d index 20
+variable	v index 5
+variable	w index 2
+
+units		lj
+dimension       2
+atom_style	bond
+boundary        f f p
+
+lattice		hex 0.85
+Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
+region		box block 0 $x 0 $y -0.5 0.5
+region		box block 0 50 0 $y -0.5 0.5
+region		box block 0 50 0 20 -0.5 0.5
+create_box	1 box bond/types 1 extra/bond/per/atom 6
+Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
+  2 by 2 by 1 MPI processor grid
+region		circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
+region		circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
+region		circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
+region		circle sphere 11 6.7735026918962581988 0.0 10
+create_atoms	1 region circle
+Created 361 atoms
+mass		1 1.0
+
+velocity	all create 0.5 87287 loop geom
+velocity        all set $v $w 0 sum yes
+velocity        all set 5 $w 0 sum yes
+velocity        all set 5 2 0 sum yes
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 10.0 1.0 2.5
+
+bond_style      harmonic
+bond_coeff      1 10.0 1.2
+
+# need to preserve 1-3, 1-4 pairwise interactions during hard collisions
+
+special_bonds   lj/coul 0 1 1
+  0 = max # of 1-2 neighbors
+  1 = max # of special neighbors
+create_bonds    all all 1 1.0 1.5
+Added 1014 bonds, new total = 1014
+  6 = max # of 1-2 neighbors
+  6 = max # of special neighbors
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
+fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
+fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
+fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
+
+comm_style      tiled
+comm_modify     cutoff 5.0
+fix             10 all balance 50 0.9 rcb
+
+#compute         1 all property/atom proc
+#variable        p atom (c_1%10)+1
+#dump            2 all custom 50 tmp.dump id v_p x y z
+
+#dump            3 all image 200 image.*.jpg v_p type bond atom 0.25 #                adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
+#variable        colors string #                "red green blue yellow white #                purple pink orange lime gray"
+#dump_modify     3 pad 5 amap 0 10 sa 1 10 ${colors}
+
+thermo_style    custom step temp epair press f_10[3] f_10
+thermo          100
+
+run		10000
+Memory usage per processor = 4.49417 Mbytes
+Step Temp E_pair Press 10[3] 10 
+       0    25.701528   -2.2032569    3.1039469    3.2354571    1.0526316 
+     100    27.623422    -6.228166    2.6542136    1.2631579    1.0083102 
+     200     33.35302   -15.746749    3.2018248    1.2963989    1.0193906 
+     300     39.17734     -24.1557    4.9116986    1.2963989    1.0193906 
+     400    41.660701   -27.615203    8.6214674    1.3518006    1.0083102 
+     500    37.155014   -24.097047    3.2656265    1.3296399    1.0193906 
+     600    35.067719    -21.53529    2.3617122    1.3296399    1.0083102 
+     700    36.797606   -22.272819    4.1085032    1.3739612    1.0083102 
+     800    38.930342   -24.864401    4.7625466    1.3296399    1.0083102 
+     900    38.730963   -25.045492    3.5573709    1.3961219    1.0193906 
+    1000    38.984871   -26.014244    5.5553204    1.3074792    1.0083102 
+    1100    35.866405   -24.460824    4.4136958    1.1745152    1.0304709 
+    1200    31.856499   -21.327208    4.8683292    1.2299169    1.0083102 
+    1300    30.644325   -20.323116    7.9280951    1.1412742    1.0193906 
+    1400    31.741624   -21.112623    4.3143446    1.0969529    1.0083102 
+    1500    27.833154   -16.776664    1.2660178    1.1301939    1.0193906 
+    1600     26.34891   -15.593189  0.058681042    1.1191136    1.0193906 
+    1700    24.885178   -14.001838    1.3274486    1.1080332    1.0193906 
+    1800    26.427047   -14.569617   0.72975905    1.1301939    1.0304709 
+    1900    25.381784    -13.64581   0.81944943    1.1301939    1.0193906 
+    2000    25.723386   -13.333268    1.4334528    1.1301939    1.0193906 
+    2100    26.606752     -13.0949    1.2989863    1.1634349    1.0083102 
+    2200    26.509512   -13.387688    1.1167579    1.1523546    1.0193906 
+    2300    25.639992   -13.179846    2.2501322    1.1745152    1.0083102 
+    2400    26.150503   -13.491713   0.76868673    1.2188366    1.0083102 
+    2500    25.972499   -12.063864   0.34516973    1.1412742    1.0083102 
+    2600    25.486036   -12.940458   0.76199757    1.1412742    1.0193906 
+    2700    26.230132   -13.652341    1.7338723    1.1745152    1.0304709 
+    2800    25.772724   -14.463605    2.8585269    1.0969529    1.0083102 
+    2900    25.103016   -13.919596    2.2930476    1.0083102    1.0193906 
+    3000     24.01254   -12.717424   0.47774495    1.0304709    1.0193906 
+    3100    20.736549   -10.890076  -0.98873052    1.1191136    1.0193906 
+    3200    19.941553   -10.018251  -0.99096631    1.0969529    1.0083102 
+    3300    21.873239   -10.239556   -0.3143815    1.0747922    1.0193906 
+    3400    22.862231   -9.8339225   0.26144526    1.0858726    1.0083102 
+    3500    25.147981   -10.880207    1.4798766    1.1080332    1.0193906 
+    3600    25.180896   -11.622133   0.77173223    1.0747922    1.0083102 
+    3700    23.556788   -11.299634   0.55954881    1.0858726    1.0083102 
+    3800    22.493407   -10.659886   0.11815461    1.0747922    1.0083102 
+    3900    21.039439   -10.814837   -1.1505917    1.0969529    1.0083102 
+    4000    21.595234   -9.5907841  -0.18492957    1.0526316    1.0083102 
+    4100    22.241581   -10.021155  -0.45382989    1.0526316    1.0193906 
+    4200    22.580958    -9.424629    1.2640842    1.0858726    1.0083102 
+    4300    23.254321   -10.231677    1.4385745    1.0747922    1.0083102 
+    4400    22.155518   -10.378937  -0.25935415    1.0858726    1.0083102 
+    4500    21.786702   -9.9697581  -0.38862549    1.1634349    1.0193906 
+    4600    21.483407   -9.8450983    0.1027055    1.0858726    1.0083102 
+    4700    22.049222   -10.118926  0.042422718    1.0747922    1.0083102 
+    4800    22.278153   -10.189539  -0.16842442    1.1191136    1.0193906 
+    4900    23.783566   -10.754126   0.25570457    1.0637119    1.0193906 
+    5000    22.996999   -10.035746    2.0164077    1.0526316    1.0083102 
+    5100    22.291983   -10.132069  -0.59577654    1.0858726    1.0083102 
+    5200    21.988363   -9.4430094   0.59736801    1.1191136    1.0193906 
+    5300    20.725686   -9.6416497  -0.23784458    1.0969529    1.0083102 
+    5400    23.294636     -9.85156   0.86168288    1.0747922    1.0083102 
+    5500    22.426116   -10.090518   0.43379868    1.0526316    1.0193906 
+    5600    24.100731   -10.615051   0.21676601    1.1080332    1.0083102 
+    5700    22.767374   -10.461632   0.50164522    1.0858726    1.0193906 
+    5800    21.665039   -9.4705485   0.10158023    1.1080332    1.0193906 
+    5900    23.754335   -9.8103385   0.82641206    1.0637119    1.0083102 
+    6000    23.764263   -10.822225 0.0086706095    1.0637119    1.0193906 
+    6100    23.061093    -10.66149   0.64615841    1.0858726    1.0193906 
+    6200    23.231721   -11.326359   0.97854607    1.0526316    1.0193906 
+    6300    22.063301   -10.866822   0.57761463    1.0304709    1.0083102 
+    6400    21.893824   -9.9403304    1.3271195    1.0304709    1.0083102 
+    6500    21.819506   -10.378298  -0.13622266    1.0858726    1.0083102 
+    6600    23.585267   -10.859164    1.2332959    1.0415512    1.0083102 
+    6700    23.929532   -11.205031   0.14390049    1.0415512    1.0193906 
+    6800     22.94314   -11.233426   0.32383955    1.1301939    1.0083102 
+    6900    23.734174   -10.111417   0.21771857    1.0415512    1.0083102 
+    7000    22.628793   -9.9941906  -0.92631583    1.0747922    1.0083102 
+    7100    21.490557   -8.6579625  -0.07159052    1.0526316    1.0193906 
+    7200    21.927094    -9.528413   -0.3508067    1.0193906    1.0083102 
+    7300    21.943432   -9.9866332    0.3033917    1.0415512    1.0193906 
+    7400     24.43301    -10.32538    1.0510565    1.0415512    1.0193906 
+    7500    23.463108   -10.582478  -0.22352118    1.1191136    1.0193906 
+    7600     21.46269    -9.216786  -0.33836008    1.0747922    1.0083102 
+    7700    21.319723   -9.2120009  -0.59833641    1.1301939    1.0083102 
+    7800    22.097084   -10.093375  -0.87261682    1.0526316    1.0304709 
+    7900    23.186493   -9.8320314 -0.021894508    1.0858726    1.0083102 
+    8000    24.449738   -10.441875    1.3850788    1.1412742    1.0193906 
+    8100    22.766547   -10.411191   0.24146571    1.0747922    1.0083102 
+    8200    21.630901   -9.8179811  -0.53917965    1.0304709    1.0083102 
+    8300    22.453992   -9.1084537   0.57116298    1.0747922    1.0083102 
+    8400    22.199214   -9.4209101  0.070865332    1.1301939    1.0083102 
+    8500    22.198633   -9.4525954   0.34217625    1.1191136    1.0083102 
+    8600    23.984248   -11.161067   0.51361855    1.0637119    1.0083102 
+    8700    24.263363   -11.839759   0.13644863    1.0747922    1.0193906 
+    8800    23.289118   -9.8009851   0.91489484    1.0526316    1.0304709 
+    8900    24.143641   -10.312225  0.081112692    1.0415512    1.0083102 
+    9000    23.111923    -10.40996  -0.47374519    1.0637119    1.0083102 
+    9100    21.863926   -10.475378  0.062392283    1.0747922    1.0193906 
+    9200    23.441607   -10.205203   0.49831793    1.1412742    1.0193906 
+    9300    22.795416    -10.01578  0.099598266    1.0193906    1.0083102 
+    9400    23.540787   -10.811556   0.19109305    1.0747922    1.0193906 
+    9500    22.438597   -10.140651   0.52944782    1.0304709    1.0193906 
+    9600    23.513188   -10.956581     1.474452    1.0969529    1.0083102 
+    9700    22.958673   -11.158105 -0.061358964    1.1523546    1.0193906 
+    9800    22.989978   -10.461202  -0.11504011    1.0637119    1.0083102 
+    9900    22.321529   -9.4743506  -0.46174667    1.0969529    1.0083102 
+   10000    21.559071   -9.3390062  -0.24571278    1.0969529    1.0083102 
+Loop time of 0.721486 on 4 procs for 10000 steps with 361 atoms
+
+Pair  time (%) = 0.133076 (18.4448)
+Bond  time (%) = 0.0595608 (8.25529)
+Neigh time (%) = 0.27641 (38.3112)
+Comm  time (%) = 0.142561 (19.7593)
+Outpt time (%) = 0.0016793 (0.232756)
+Other time (%) = 0.108199 (14.9967)
+
+Nlocal:    90.25 ave 91 max 89 min
+Histogram: 1 0 0 0 0 1 0 0 0 2
+Nghost:    121.5 ave 131 max 107 min
+Histogram: 1 0 0 0 0 1 0 0 0 2
+Neighs:    602.75 ave 680 max 538 min
+Histogram: 1 0 0 1 1 0 0 0 0 1
+
+Total # of neighbors = 2411
+Ave neighs/atom = 6.67867
+Ave special neighs/atom = 5.61773
+Neighbor list builds = 4865
+Dangerous builds = 0
diff --git a/examples/balance/log.balance.bond.slow.21Jan15.linux.1 b/examples/balance/log.balance.bond.slow.21Jan15.linux.1
new file mode 100644
index 0000000000..340c1e0417
--- /dev/null
+++ b/examples/balance/log.balance.bond.slow.21Jan15.linux.1
@@ -0,0 +1,502 @@
+LAMMPS (20 Jan 2015)
+# 2d circle of particles inside a box with LJ walls
+
+variable        b index 0
+
+variable	x index 50
+variable	y index 20
+variable	d index 20
+
+# careful not to slam into wall too hard
+
+variable	v index 0.3
+variable	w index 0.08
+
+units		lj
+dimension       2
+atom_style	bond
+boundary        f f p
+
+lattice		hex 0.85
+Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
+region		box block 0 $x 0 $y -0.5 0.5
+region		box block 0 50 0 $y -0.5 0.5
+region		box block 0 50 0 20 -0.5 0.5
+create_box	1 box bond/types 1 extra/bond/per/atom 6
+Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
+  1 by 1 by 1 MPI processor grid
+region		circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
+region		circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
+region		circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
+region		circle sphere 11 6.7735026918962581988 0.0 10
+create_atoms	1 region circle
+Created 361 atoms
+mass		1 1.0
+
+velocity	all create 0.5 87287 loop geom
+velocity        all set $v $w 0 sum yes
+velocity        all set 0.3 $w 0 sum yes
+velocity        all set 0.3 0.08 0 sum yes
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 10.0 1.0 2.5
+
+bond_style      harmonic
+bond_coeff      1 10.0 1.2
+
+create_bonds    all all 1 1.0 1.5
+Added 1014 bonds, new total = 1014
+  6 = max # of 1-2 neighbors
+  30 = max # of 1-3 neighbors
+  180 = max # of 1-4 neighbors
+  36 = max # of special neighbors
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
+fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
+fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
+fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
+
+comm_style      tiled
+fix             10 all balance 50 0.9 rcb
+
+#compute         1 all property/atom proc
+#variable        p atom (c_1%10)+1
+#dump            2 all custom 50 tmp.dump id v_p x y z
+
+#dump            3 all image 200 image.*.jpg v_p type bond atom 0.25 #                adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
+#variable        colors string #                "red green blue yellow white #                purple pink orange lime gray"
+#dump_modify     3 pad 5 amap 0 10 sa 1 10 ${colors}
+
+thermo_style    custom step temp epair press f_10[3] f_10
+thermo          100
+
+run		40000
+Memory usage per processor = 6.31529 Mbytes
+Step Temp E_pair Press 10[3] 10 
+       0   0.57437856            0   0.26099453            1            1 
+     100   0.29756515            0   0.10149401            1            1 
+     200   0.35394813            0  0.075159099            1            1 
+     300   0.39245849            0  0.033002384            1            1 
+     400   0.34078347            0 -0.020825841            1            1 
+     500   0.35201095            0 -0.062637506            1            1 
+     600   0.34014717            0  -0.11122965            1            1 
+     700    0.3323524            0  -0.11598015            1            1 
+     800   0.35116047            0 -0.096162395            1            1 
+     900   0.35695352            0  -0.01385176            1            1 
+    1000   0.36986539            0  0.056772858            1            1 
+    1100   0.34584644            0  0.084941323            1            1 
+    1200   0.31921435            0   0.10545078            1            1 
+    1300   0.32952819            0     0.124902            1            1 
+    1400   0.34497365            0   0.12662081            1            1 
+    1500   0.33429243            0  0.096230972            1            1 
+    1600   0.33765387            0  0.025800542            1            1 
+    1700   0.35134464            0  -0.04422593            1            1 
+    1800   0.35003859            0 -0.096745576            1            1 
+    1900   0.33839618            0 -0.095465943            1            1 
+    2000   0.33732078            0 -0.094652802            1            1 
+    2100   0.34552238            0 -0.076729261            1            1 
+    2200   0.34893142            0 -0.036853228            1            1 
+    2300   0.35379341            0  0.021124847            1            1 
+    2400   0.34829744            0   0.09230184            1            1 
+    2500   0.33038141            0    0.1399855            1            1 
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+    2900    0.3444791            0  0.036590652            1            1 
+    3000   0.34721342            0 -0.023793368            1            1 
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+   29100   0.33541374            0 -0.016273261            1            1 
+   29200   0.34347489            0 -0.010002306            1            1 
+   29300   0.34083904            0 0.0089701784            1            1 
+   29400   0.34846892            0  0.020765104            1            1 
+   29500    0.3416255            0  0.022650856            1            1 
+   29600   0.33725496            0  0.020693083            1            1 
+   29700   0.34480638            0  0.024317128            1            1 
+   29800   0.31459471            0  0.023097895            1            1 
+   29900   0.33014448            0   0.03114046            1            1 
+   30000   0.33741498            0  0.015624314            1            1 
+   30100   0.32598657            0 -0.0018860541            1            1 
+   30200   0.34855815            0 0.0017983372            1            1 
+   30300   0.33375921            0 0.0010991235            1            1 
+   30400   0.35008944            0 -0.0027316177            1            1 
+   30500   0.33279729            0 -0.0035788551            1            1 
+   30600   0.33868746            0 -0.0016249482            1            1 
+   30700   0.33597034            0 -0.0014524001            1            1 
+   30800    0.3227257            0  0.016353457            1            1 
+   30900   0.32676516            0  0.027396654            1            1 
+   31000   0.34083982            0  0.031606413            1            1 
+   31100   0.32165238            0  0.013583368            1            1 
+   31200    0.3428492            0  0.020486611            1            1 
+   31300   0.32372541            0   0.01215566            1            1 
+   31400   0.32734692            0  0.016229397            1            1 
+   31500   0.33089262            0 0.0060426618            1            1 
+   31600   0.34273493            0 -0.013456537            1            1 
+   31700   0.32723905            0 -0.019243766            1            1 
+   31800   0.33636488            0 0.0027814902            1            1 
+   31900   0.32834805            0   0.00706877            1            1 
+   32000   0.33995148            0 0.0018383309            1            1 
+   32100   0.33412282            0 0.0076455933            1            1 
+   32200   0.34334884            0  0.023586129            1            1 
+   32300   0.32778925            0  0.020564321            1            1 
+   32400   0.33163443            0  0.038878463            1            1 
+   32500   0.32290345            0  0.022247461            1            1 
+   32600   0.34113954            0  0.010966365            1            1 
+   32700   0.33390633            0 0.0037777555            1            1 
+   32800   0.34385341            0  0.010556575            1            1 
+   32900   0.32137047            0 0.00022027143            1            1 
+   33000   0.32079172            0 -0.017261272            1            1 
+   33100   0.33570882            0 -0.0051942206            1            1 
+   33200   0.34320894            0 -0.011515281            1            1 
+   33300   0.32794746            0 -0.0018153673            1            1 
+   33400   0.33060982            0  0.027118146            1            1 
+   33500   0.33641809            0   0.02143035            1            1 
+   33600   0.33643061            0  0.020833068            1            1 
+   33700    0.3485949            0  0.030918751            1            1 
+   33800    0.3283985            0   0.01947613            1            1 
+   33900   0.31959761            0  0.021128147            1            1 
+   34000   0.33897984            0  0.015270986            1            1 
+   34100   0.32392267            0 0.0020130852            1            1 
+   34200   0.33084514            0 -0.024316708            1            1 
+   34300    0.3342259            0 -0.0059047764            1            1 
+   34400   0.33385098            0 0.0063818721            1            1 
+   34500   0.33255603            0  -0.01023837            1            1 
+   34600   0.34766173            0 0.0056703013            1            1 
+   34700     0.339822            0 0.0061648559            1            1 
+   34800   0.33902329            0  0.030037037            1            1 
+   34900    0.3216153            0  0.027996689            1            1 
+   35000   0.32701056            0  0.024778517            1            1 
+   35100    0.3124942            0  0.011316548            1            1 
+   35200   0.34486416            0  0.011670127            1            1 
+   35300   0.33275353            0  0.020491246            1            1 
+   35400   0.33618763            0  0.014678874            1            1 
+   35500   0.32352282            0 -0.018568683            1            1 
+   35600   0.32617903            0 -0.012796912            1            1 
+   35700   0.32378048            0 -0.021318585            1            1 
+   35800    0.3371086            0 -0.0023678632            1            1 
+   35900   0.33818476            0  0.011197742            1            1 
+   36000   0.35142144            0  0.022520935            1            1 
+   36100   0.35147297            0  0.020277852            1            1 
+   36200   0.33489465            0  0.014564878            1            1 
+   36300   0.33841515            0  0.036439962            1            1 
+   36400   0.32301096            0  0.019966746            1            1 
+   36500   0.35612028            0  0.036509556            1            1 
+   36600   0.33841597            0 -0.0042180605            1            1 
+   36700   0.34477654            0 -0.0052770853            1            1 
+   36800   0.33804317            0 -0.013751733            1            1 
+   36900   0.35003816            0 -0.0021184393            1            1 
+   37000   0.32965041            0 -0.020900951            1            1 
+   37100   0.34653095            0 -0.013667977            1            1 
+   37200   0.35019871            0 -0.0071740923            1            1 
+   37300   0.34859745            0   0.02006041            1            1 
+   37400   0.35739859            0  0.020892822            1            1 
+   37500   0.34128859            0  0.041072111            1            1 
+   37600   0.33781905            0  0.023376738            1            1 
+   37700   0.32961874            0  0.030953741            1            1 
+   37800     0.343987            0  0.029579795            1            1 
+   37900   0.33610448            0  0.036836828            1            1 
+   38000   0.32757228            0  0.020902031            1            1 
+   38100   0.32735808            0  0.019544751            1            1 
+   38200   0.35646953            0  0.044607528            1            1 
+   38300   0.32509773            0   0.03610738            1            1 
+   38400   0.32111741            0  0.034474043            1            1 
+   38500   0.30590608            0  0.053461212            1            1 
+   38600   0.32322402            0  0.053453832            1            1 
+   38700   0.33843057            0  0.076264534            1            1 
+   38800   0.31350741            0  0.064733869            1            1 
+   38900   0.31943061            0  0.067836769            1            1 
+   39000   0.33775583            0    0.0788316            1            1 
+   39100   0.34256036            0  0.075874935            1            1 
+   39200   0.33128527            0  0.071610976            1            1 
+   39300   0.34519653            0  0.046257301            1            1 
+   39400   0.34351844            0  0.052422917            1            1 
+   39500   0.35716037            0  0.048916058            1            1 
+   39600   0.34000737            0  0.016149089            1            1 
+   39700   0.34587892            0  0.021619621            1            1 
+   39800   0.34878036            0 0.0092881327            1            1 
+   39900   0.35225411            0 -0.011341599            1            1 
+   40000   0.36309266            0 0.0050869295            1            1 
+Loop time of 1.97426 on 1 procs for 40000 steps with 361 atoms
+
+Pair  time (%) = 0.0380814 (1.9289)
+Bond  time (%) = 0.963403 (48.7983)
+Neigh time (%) = 0.514568 (26.0639)
+Comm  time (%) = 0.0160263 (0.811762)
+Outpt time (%) = 0.00375032 (0.189961)
+Other time (%) = 0.438426 (22.2072)
+
+Nlocal:    361 ave 361 max 361 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 31.0249
+Neighbor list builds = 3079
+Dangerous builds = 0
diff --git a/examples/balance/log.balance.bond.slow.21Jan15.linux.4 b/examples/balance/log.balance.bond.slow.21Jan15.linux.4
new file mode 100644
index 0000000000..974e07abcc
--- /dev/null
+++ b/examples/balance/log.balance.bond.slow.21Jan15.linux.4
@@ -0,0 +1,502 @@
+LAMMPS (20 Jan 2015)
+# 2d circle of particles inside a box with LJ walls
+
+variable        b index 0
+
+variable	x index 50
+variable	y index 20
+variable	d index 20
+
+# careful not to slam into wall too hard
+
+variable	v index 0.3
+variable	w index 0.08
+
+units		lj
+dimension       2
+atom_style	bond
+boundary        f f p
+
+lattice		hex 0.85
+Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
+region		box block 0 $x 0 $y -0.5 0.5
+region		box block 0 50 0 $y -0.5 0.5
+region		box block 0 50 0 20 -0.5 0.5
+create_box	1 box bond/types 1 extra/bond/per/atom 6
+Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
+  2 by 2 by 1 MPI processor grid
+region		circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
+region		circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
+region		circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
+region		circle sphere 11 6.7735026918962581988 0.0 10
+create_atoms	1 region circle
+Created 361 atoms
+mass		1 1.0
+
+velocity	all create 0.5 87287 loop geom
+velocity        all set $v $w 0 sum yes
+velocity        all set 0.3 $w 0 sum yes
+velocity        all set 0.3 0.08 0 sum yes
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 10.0 1.0 2.5
+
+bond_style      harmonic
+bond_coeff      1 10.0 1.2
+
+create_bonds    all all 1 1.0 1.5
+Added 1014 bonds, new total = 1014
+  6 = max # of 1-2 neighbors
+  30 = max # of 1-3 neighbors
+  180 = max # of 1-4 neighbors
+  36 = max # of special neighbors
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
+fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
+fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
+fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
+
+comm_style      tiled
+fix             10 all balance 50 0.9 rcb
+
+#compute         1 all property/atom proc
+#variable        p atom (c_1%10)+1
+#dump            2 all custom 50 tmp.dump id v_p x y z
+
+#dump            3 all image 200 image.*.jpg v_p type bond atom 0.25 #                adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
+#variable        colors string #                "red green blue yellow white #                purple pink orange lime gray"
+#dump_modify     3 pad 5 amap 0 10 sa 1 10 ${colors}
+
+thermo_style    custom step temp epair press f_10[3] f_10
+thermo          100
+
+run		40000
+Memory usage per processor = 6.41878 Mbytes
+Step Temp E_pair Press 10[3] 10 
+       0   0.57437856            0   0.26099453    3.2354571    1.0526316 
+     100   0.29756515            0   0.10149401    1.0193906    1.0083102 
+     200   0.35394813            0  0.075159099    1.0304709    1.0083102 
+     300   0.39245849            0  0.033002384    1.0304709    1.0193906 
+     400   0.34078347            0 -0.020825841    1.0304709    1.0083102 
+     500   0.35201095            0 -0.062637506    1.0193906    1.0083102 
+     600   0.34014717            0  -0.11122965    1.0415512    1.0083102 
+     700    0.3323524            0  -0.11598015    1.0193906    1.0083102 
+     800   0.35116047            0 -0.096162395    1.0083102    1.0193906 
+     900   0.35695352            0  -0.01385176    1.0526316    1.0193906 
+    1000   0.36986539            0  0.056772858    1.0083102    1.0083102 
+    1100   0.34584644            0  0.084941323    1.0193906    1.0083102 
+    1200   0.31921435            0   0.10545078    1.0415512    1.0193906 
+    1300   0.32952819            0     0.124902    1.0083102    1.0083102 
+    1400   0.34497365            0   0.12662081    1.0193906    1.0083102 
+    1500   0.33429243            0  0.096230972    1.0526316    1.0193906 
+    1600   0.33765387            0  0.025800542    1.0304709    1.0083102 
+    1700   0.35134464            0  -0.04422593    1.0415512    1.0083102 
+    1800   0.35003859            0 -0.096745576    1.0304709    1.0193906 
+    1900   0.33839618            0 -0.095465943    1.0193906    1.0083102 
+    2000   0.33732078            0 -0.094652802    1.0083102    1.0083102 
+    2100   0.34552238            0 -0.076729261    1.0304709    1.0083102 
+    2200   0.34893142            0 -0.036853228    1.0304709    1.0193906 
+    2300   0.35379341            0  0.021124847    1.0304709    1.0304709 
+    2400   0.34829744            0   0.09230184    1.0304709    1.0193906 
+    2500   0.33038141            0    0.1399855    1.0193906    1.0193906 
+    2600   0.30983019            0   0.12754742    1.0193906    1.0083102 
+    2700   0.32992561            0   0.10485138    1.0415512    1.0304709 
+    2800   0.34604747            0  0.066174138    1.0083102    1.0083102 
+    2900    0.3444791            0  0.036590652    1.0193906    1.0193906 
+    3000   0.34721342            0 -0.023793368    1.0193906    1.0083102 
+    3100   0.33404314            0  -0.08374223    1.0415512    1.0083102 
+    3200   0.33019355            0  -0.12715599    1.0083102    1.0083102 
+    3300   0.33515177            0  -0.12217394    1.0193906    1.0083102 
+    3400   0.33628481            0 -0.070877624    1.0193906    1.0083102 
+    3500   0.34257038            0 -0.021612062    1.0304709    1.0083102 
+    3600   0.32838009            0  0.030131228    1.0083102    1.0083102 
+    3700   0.34462142            0  0.074586378    1.0415512    1.0083102 
+    3800   0.30891825            0   0.10605673    1.0304709    1.0083102 
+    3900   0.33847951            0   0.13956139    1.0415512    1.0193906 
+    4000   0.32952079            0   0.12688129    1.0193906    1.0304709 
+    4100   0.32646772            0  0.081089042    1.0304709    1.0193906 
+    4200   0.35399503            0  0.013422873    1.0083102    1.0083102 
+    4300   0.33154914            0 -0.050919508    1.0083102    1.0193906 
+    4400   0.34113556            0    -0.083171    1.0415512    1.0083102 
+    4500   0.32651708            0   -0.1063133    1.0193906    1.0083102 
+    4600   0.34359609            0   -0.1076395    1.0083102    1.0193906 
+    4700   0.34973537            0 -0.088231606    1.0415512    1.0083102 
+    4800   0.35198515            0 -0.020901044    1.0415512    1.0083102 
+    4900   0.35187284            0  0.043645941    1.0193906    1.0083102 
+    5000   0.34887336            0  0.095698609    1.0193906    1.0083102 
+    5100   0.30308163            0   0.11649328    1.0083102    1.0083102 
+    5200   0.32401285            0   0.12072411    1.0193906    1.0083102 
+    5300   0.33025072            0   0.10933161    1.0304709    1.0083102 
+    5400   0.33288012            0  0.078356448    1.0083102    1.0193906 
+    5500   0.35142492            0  0.036958063    1.0193906    1.0083102 
+    5600   0.35125368            0 -0.041371343    1.0304709    1.0083102 
+    5700   0.34547744            0 -0.096450846    1.0637119    1.0083102 
+    5800   0.30939887            0  -0.12356656    1.0083102    1.0083102 
+    5900   0.32315628            0  -0.11338676    1.0193906    1.0304709 
+    6000   0.34117485            0 -0.066198961    1.0193906    1.0193906 
+    6100   0.35298043            0 -0.016172816    1.0304709    1.0193906 
+    6200   0.35130653            0  0.027660468    1.0415512    1.0083102 
+    6300   0.35398766            0  0.087221238    1.0083102    1.0193906 
+    6400   0.30963379            0   0.11990957    1.0193906    1.0083102 
+    6500    0.3174541            0   0.14103528    1.0193906    1.0193906 
+    6600   0.31989791            0   0.11575506    1.0415512    1.0193906 
+    6700   0.33811477            0  0.060747353    1.0083102    1.0193906 
+    6800    0.3424043            0  0.010357152    1.0304709    1.0083102 
+    6900   0.34804319            0 -0.042621786    1.0193906    1.0083102 
+    7000   0.35357865            0 -0.067248959    1.0304709    1.0083102 
+    7100   0.33556885            0  -0.10983726    1.0193906    1.0083102 
+    7200   0.33531101            0    -0.112179    1.0304709    1.0083102 
+    7300   0.35742607            0 -0.078405267    1.0304709    1.0193906 
+    7400   0.34577559            0  -0.01985432    1.0193906    1.0083102 
+    7500    0.3498641            0  0.052289439    1.0526316    1.0083102 
+    7600   0.33773715            0  0.092939035    1.0083102    1.0193906 
+    7700   0.33093497            0   0.11924405    1.0193906    1.0083102 
+    7800   0.31435814            0   0.12701724    1.0083102    1.0304709 
+    7900   0.33132217            0   0.10793075    1.0193906    1.0083102 
+    8000   0.33451798            0  0.077993125    1.0304709    1.0083102 
+    8100   0.35188371            0  0.019929977    1.0193906    1.0193906 
+    8200   0.33645742            0 -0.039302079    1.0193906    1.0193906 
+    8300    0.3415632            0 -0.098067982    1.0304709    1.0083102 
+    8400   0.30619282            0  -0.12952879    1.0193906    1.0193906 
+    8500   0.34446484            0 -0.098084709    1.0083102    1.0083102 
+    8600   0.33761673            0  -0.07069818    1.0193906    1.0083102 
+    8700   0.34495452            0 -0.022458056    1.0193906    1.0083102 
+    8800   0.33502983            0  0.027742411    1.0304709    1.0083102 
+    8900   0.35418591            0  0.092390134    1.0083102    1.0193906 
+    9000   0.31648387            0   0.12467398    1.0193906    1.0193906 
+    9100   0.33994825            0   0.14460327    1.0193906    1.0193906 
+    9200   0.33822571            0   0.11273284    1.0193906    1.0083102 
+    9300   0.33260773            0  0.060063671    1.0083102    1.0193906 
+    9400   0.36140305            0  0.021427642    1.0193906    1.0083102 
+    9500   0.34273562            0 -0.034064202    1.0193906    1.0083102 
+    9600   0.33867054            0 -0.089076906    1.0193906    1.0083102 
+    9700   0.32088235            0  -0.12027075    1.0193906    1.0083102 
+    9800    0.3320823            0  -0.11602794    1.0415512    1.0193906 
+    9900   0.33916442            0 -0.080281044    1.0083102    1.0083102 
+   10000   0.34852268            0  -0.01000914    1.0193906    1.0193906 
+   10100   0.32955942            0   0.04258493    1.0083102    1.0083102 
+   10200   0.34487898            0  0.086971308    1.0304709    1.0083102 
+   10300   0.32325593            0   0.11558149    1.0304709    1.0193906 
+   10400   0.30927871            0   0.12239437    1.0083102    1.0083102 
+   10500   0.33176799            0   0.12285937    1.0193906    1.0083102 
+   10600   0.35120027            0  0.084897432    1.0083102    1.0083102 
+   10700   0.33129697            0 0.0053089279    1.0193906    1.0193906 
+   10800   0.36028769            0  -0.04280715    1.0193906    1.0083102 
+   10900   0.35552287            0 -0.084955999    1.0193906    1.0304709 
+   11000    0.3406024            0 -0.096554577    1.0083102    1.0083102 
+   11100   0.33041202            0  -0.10703492    1.0304709    1.0083102 
+   11200   0.32442686            0 -0.084328121    1.0304709    1.0083102 
+   11300   0.35952468            0 -0.020191965    1.0304709    1.0193906 
+   11400   0.34610624            0   0.03440148    1.0193906    1.0083102 
+   11500    0.3415612            0    0.1041929    1.0193906    1.0193906 
+   11600   0.34040042            0   0.13215705    1.0304709    1.0193906 
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+   36200   0.33489465            0  0.014564878    1.0415512    1.0083102 
+   36300   0.33841515            0  0.036439962    1.0193906    1.0193906 
+   36400   0.32301096            0  0.019966746    1.0304709    1.0083102 
+   36500   0.35612028            0  0.036509556    1.0083102    1.0083102 
+   36600   0.33841597            0 -0.0042180605    1.0193906    1.0193906 
+   36700   0.34477654            0 -0.0052770853    1.0193906    1.0193906 
+   36800   0.33804317            0 -0.013751733    1.0083102    1.0083102 
+   36900   0.35003816            0 -0.0021184393    1.0083102    1.0193906 
+   37000   0.32965041            0 -0.020900951    1.0193906    1.0083102 
+   37100   0.34653095            0 -0.013667977    1.0193906    1.0083102 
+   37200   0.35019871            0 -0.0071740923    1.0083102    1.0193906 
+   37300   0.34859745            0   0.02006041    1.0304709    1.0083102 
+   37400   0.35739859            0  0.020892822    1.0193906    1.0083102 
+   37500   0.34128859            0  0.041072111    1.0193906    1.0193906 
+   37600   0.33781905            0  0.023376738    1.0193906    1.0083102 
+   37700   0.32961874            0  0.030953741    1.0193906    1.0083102 
+   37800     0.343987            0  0.029579795    1.0083102    1.0083102 
+   37900   0.33610448            0  0.036836828    1.0415512    1.0304709 
+   38000   0.32757228            0  0.020902031    1.0193906    1.0193906 
+   38100   0.32735808            0  0.019544751    1.0193906    1.0083102 
+   38200   0.35646953            0  0.044607528    1.0083102    1.0193906 
+   38300   0.32509773            0   0.03610738    1.0193906    1.0083102 
+   38400   0.32111741            0  0.034474043    1.0193906    1.0193906 
+   38500   0.30590608            0  0.053461212    1.0304709    1.0083102 
+   38600   0.32322402            0  0.053453832    1.0193906    1.0304709 
+   38700   0.33843057            0  0.076264534    1.0083102    1.0193906 
+   38800   0.31350741            0  0.064733869    1.0415512    1.0083102 
+   38900   0.31943061            0  0.067836769    1.0304709    1.0193906 
+   39000   0.33775583            0    0.0788316    1.0193906    1.0193906 
+   39100   0.34256036            0  0.075874935    1.0083102    1.0193906 
+   39200   0.33128527            0  0.071610976    1.0193906    1.0083102 
+   39300   0.34519653            0  0.046257301    1.0193906    1.0083102 
+   39400   0.34351844            0  0.052422917    1.0304709    1.0304709 
+   39500   0.35716037            0  0.048916058    1.0304709    1.0083102 
+   39600   0.34000737            0  0.016149089    1.0304709    1.0083102 
+   39700   0.34587892            0  0.021619621    1.0526316    1.0083102 
+   39800   0.34878036            0 0.0092881327    1.0083102    1.0193906 
+   39900   0.35225411            0 -0.011341599    1.0083102    1.0083102 
+   40000   0.36309266            0 0.0050869295    1.0304709    1.0083102 
+Loop time of 1.09412 on 4 procs for 40000 steps with 361 atoms
+
+Pair  time (%) = 0.0126024 (1.15184)
+Bond  time (%) = 0.234326 (21.417)
+Neigh time (%) = 0.165015 (15.082)
+Comm  time (%) = 0.324642 (29.6716)
+Outpt time (%) = 0.0075146 (0.686818)
+Other time (%) = 0.350016 (31.9908)
+
+Nlocal:    90.25 ave 91 max 89 min
+Histogram: 1 0 0 0 0 1 0 0 0 2
+Nghost:    59.25 ave 61 max 56 min
+Histogram: 1 0 0 0 0 0 0 0 2 1
+Neighs:    0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 31.0249
+Neighbor list builds = 3079
+Dangerous builds = 0
-- 
GitLab


From b3a0ee76a09b4c550e67140784e09401165b3740 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 20 Jan 2015 22:45:03 +0000
Subject: [PATCH 126/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12972
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 examples/balance/in.balance.bond.fast | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/examples/balance/in.balance.bond.fast b/examples/balance/in.balance.bond.fast
index d1d86727a3..184943c252 100644
--- a/examples/balance/in.balance.bond.fast
+++ b/examples/balance/in.balance.bond.fast
@@ -43,14 +43,14 @@ fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
 fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
 
 comm_style      tiled
-comm_modify     cutoff 5.0
+comm_modify     cutoff 7.5
 fix             10 all balance 50 0.9 rcb
 
 #compute         1 all property/atom proc
 #variable        p atom (c_1%10)+1
 #dump            2 all custom 50 tmp.dump id v_p x y z
 
-#dump            3 all image 200 image.*.jpg v_p type bond atom 0.25 &
+#dump            3 all image 50 image.*.jpg v_p type bond atom 0.25 &
 #                adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
 #variable        colors string &
 #                "red green blue yellow white &
-- 
GitLab


From 600f264675235ff4ca87dbbfb3da26a711c330e5 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 20 Jan 2015 23:17:25 +0000
Subject: [PATCH 127/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12976
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-CUDA/pppm_cuda.cpp | 7 +++----
 1 file changed, 3 insertions(+), 4 deletions(-)

diff --git a/src/USER-CUDA/pppm_cuda.cpp b/src/USER-CUDA/pppm_cuda.cpp
index 88fa0e2792..328ab5ebfa 100644
--- a/src/USER-CUDA/pppm_cuda.cpp
+++ b/src/USER-CUDA/pppm_cuda.cpp
@@ -72,7 +72,6 @@ using namespace MathConst;
 #define LARGE 10000.0
 #define EPS_HOC 1.0e-7
 
-
 void printArray(double* data,int nx, int ny, int nz)
 {
   for(int i=0;i<nz;i++)
@@ -685,9 +684,9 @@ void PPPMCuda::compute(int eflag, int vflag)
     domain->x2lamda(atom->nlocal);
   }
 
-  // extend size of per-atom arrays if necessary
-  // force update of device data, if arrays resized or charges changed
-  // NOTE: also need to test for q changed ??
+  // extend size of PPPM per-atom arrays if necessary
+  // force update of device data, if arrays resized
+
 
   if (cu_atom->update_nmax || old_nmax == 0) {
     memory->destroy(part2grid);
-- 
GitLab


From 31731fd1cef1391d8c5a23ec6886a3f32962c50f Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 20 Jan 2015 23:17:36 +0000
Subject: [PATCH 128/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12977
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/XTC/dump_xtc.cpp | 28 ++++++++++++++++++++++++----
 src/XTC/dump_xtc.h   |  2 +-
 src/create_bonds.cpp |  2 +-
 src/update.cpp       |  2 +-
 4 files changed, 27 insertions(+), 7 deletions(-)

diff --git a/src/XTC/dump_xtc.cpp b/src/XTC/dump_xtc.cpp
index cd86e2dbac..f2709f431f 100644
--- a/src/XTC/dump_xtc.cpp
+++ b/src/XTC/dump_xtc.cpp
@@ -76,10 +76,18 @@ DumpXTC::DumpXTC(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
   memory->create(coords,3*natoms,"dump:coords");
 
   // sfactor = conversion of coords to XTC units
-  // GROMACS standard is nanometers, not Angstroms
+  // tfactor = conversion of simulation time to XTC units
+  // GROMACS standard is nanometers and picoseconds
 
-  sfactor = 0.1;
-  if (strcmp(update->unit_style,"lj") == 0) sfactor = 1.0;
+  sfactor = 0.1 / force->angstrom;
+  tfactor = 0.001 / force->femtosecond;
+
+  // in reduced units we do not scale anything
+  if (strcmp(update->unit_style,"lj") == 0) {
+    sfactor = tfactor = 1.0;
+    error->warning(FLERR,"No automatic unit conversion to XTC file "
+                   "format conventions possible for 'units lj'");
+  }
 
   openfile();
   nevery_save = 0;
@@ -160,7 +168,7 @@ void DumpXTC::write_header(bigint nbig)
   xdr_int(&xd,&tmp);
   xdr_int(&xd,&n);
   xdr_int(&xd,&ntimestep);
-  float time_value = ntimestep * update->dt;
+  float time_value = ntimestep * tfactor * update->dt;
   xdr_float(&xd,&time_value);
 
   // cell basis vectors
@@ -280,6 +288,18 @@ int DumpXTC::modify_param(int narg, char **arg)
         (fabs(precision-1000000.0) > EPS))
       error->all(FLERR,"Illegal dump_modify command");
     return 2;
+  } else if (strcmp(arg[0],"sfactor") == 0) {
+    if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
+    sfactor = force->numeric(FLERR,arg[1]);
+    if (sfactor <= 0.0)
+      error->all(FLERR,"Illegal dump_modify sfactor value (must be >0.0)");
+    return 2;
+  } else if (strcmp(arg[0],"tfactor") == 0) {
+    if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
+    tfactor = force->numeric(FLERR,arg[1]);
+    if (tfactor <= 0.0)
+      error->all(FLERR,"Illegal dump_modify tfactor value (must be >0.0)");
+    return 2;
   }
   return 0;
 }
diff --git a/src/XTC/dump_xtc.h b/src/XTC/dump_xtc.h
index f1e960af6c..0c1eed5204 100644
--- a/src/XTC/dump_xtc.h
+++ b/src/XTC/dump_xtc.h
@@ -42,7 +42,7 @@ class DumpXTC : public Dump {
   int unwrap_flag;            // 1 if atom coords are unwrapped, 0 if no
   float precision;            // user-adjustable precision setting
   float *coords;
-  double sfactor;
+  double sfactor,tfactor;     // scaling factors for positions and time unit 
   XDR xd;
 
   void init_style();
diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp
index 3de639c30a..c56adbfd13 100644
--- a/src/create_bonds.cpp
+++ b/src/create_bonds.cpp
@@ -101,7 +101,7 @@ void CreateBonds::command(int narg, char **arg)
   if (force->special_lj[1] != 0.0 || force->special_coul[1] != 0.0)
     error->all(FLERR,"Create_bonds command requires "
                "special_bonds 1-2 weights be 0.0");
-  if (force->kspace_style)
+  if (force->kspace)
     error->all(FLERR,"Create_bonds command requires "
                "no kspace_style be defined");
 
diff --git a/src/update.cpp b/src/update.cpp
index 610cce1abd..ac5318578b 100644
--- a/src/update.cpp
+++ b/src/update.cpp
@@ -235,7 +235,7 @@ void Update::set_units(const char *style)
     force->hhmrr2e = 0.0;
     force->mvh2r = 0.0;
     force->angstrom = 1.88972612;
-    force->femtosecond = 0.0241888428;
+    force->femtosecond = 41.34137413;
     force->qelectron = 1.0;
 
     dt = 0.001;
-- 
GitLab


From 1833a9abc4f8ca32e017ef505142ac052e884341 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 20 Jan 2015 23:22:38 +0000
Subject: [PATCH 129/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12978
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_howto.html        | 157 +++++++++++++++++++++++++++++++++-
 doc/Section_howto.txt         | 155 ++++++++++++++++++++++++++++++++-
 doc/compute_temp_asphere.html |  10 +--
 doc/compute_temp_asphere.txt  |  10 +--
 doc/compute_temp_region.html  |  11 +--
 doc/compute_temp_region.txt   |  11 +--
 doc/compute_temp_sphere.html  |  10 +--
 doc/compute_temp_sphere.txt   |  10 +--
 doc/dump_modify.html          |  19 +++-
 doc/dump_modify.txt           |  19 +++-
 10 files changed, 378 insertions(+), 34 deletions(-)

diff --git a/doc/Section_howto.html b/doc/Section_howto.html
index 710f8075a4..49ae77aada 100644
--- a/doc/Section_howto.html
+++ b/doc/Section_howto.html
@@ -34,7 +34,8 @@
 6.19 <A HREF = "#howto_19">Library interface to LAMMPS</A><BR>
 6.20 <A HREF = "#howto_20">Calculating thermal conductivity</A><BR>
 6.21 <A HREF = "#howto_21">Calculating viscosity</A><BR>
-6.22 <A HREF = "#howto_22">Calculating a diffusion coefficient</A> <BR>
+6.22 <A HREF = "#howto_22">Calculating a diffusion coefficient</A><BR>
+6.23 <A HREF = "#howto_23">Using chunks to calculate system properties</A> <BR>
 
 <P>The example input scripts included in the LAMMPS distribution and
 highlighted in <A HREF = "Section_example.html">Section_example</A> also show how to
@@ -2146,6 +2147,160 @@ and thus extract D.
 </P>
 <HR>
 
+<A NAME = "howto_23"></A><H4>6.23 Using chunks to calculate system properties 
+</H4>
+<P>In LAMMPS, chunks are collections of atoms defined by a <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command, which assigns each atom
+to a chunk (or to no chunk at all).  The per-atom chunk assignments
+can be used as input to two other kinds of commands, to calculate
+various properties of a system:
+</P>
+<UL><LI><A HREF = "fix_ave_chunk.html">fix ave/chunk</A>
+<LI>a variety of <A HREF = "compute.html">compute */chunk</A> commands 
+</UL>
+<P>Here, each of the 3 kinds of chunk-related commands is briefly
+overviewed, and some examples given of how to compute 
+different properties with chunk commands.
+</P>
+<H5><A HREF = "compute_chunk_atom.html">Compute chunk/atom</A> command 
+</H5>
+<P>This compute assigns atoms to chunks of various styles.  Only atoms in
+the specified group and optional specified region are assigned to a
+chunk.  Here is a list of possible chunk definitions:
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR><TD >atoms in same molecule </TD><TD > chunk ID = molecule ID </TD></TR>
+<TR><TD >atoms with same atom type -</TD><TD > chunk ID = atom type </TD></TR>
+<TR><TD >all atoms with same atom property (charge, radius, etc) </TD><TD > chunk ID = output of compute property/atom </TD></TR>
+<TR><TD >atoms in same cluster </TD><TD > chunk ID = output of compute cluster/atom command </TD></TR>
+<TR><TD >atoms in same spatial bin </TD><TD > chunk ID = bin ID </TD></TR>
+<TR><TD >atoms in same rigid body </TD><TD > chunk ID = ID of an atom in the body </TD></TR>
+<TR><TD >all atoms with same local defect structure </TD><TD > chunk ID = output of compute centro/atom or coord/atom command 
+</TD></TR></TABLE></DIV>
+
+<P>Spatial bins can be of various kinds, e.g. 1d bins = slabs, 2d bins =
+pencils, 3d bins = boxes, spherical bins, cylindrical bins.
+</P>
+<P>This compute also calculates the number of chunks <I>Nchunk</I> which is
+used by other commands to tally per-chunk data.  <I>Nchunk</I> can be a
+static value or change over time (e.g. the number of clusters).  The
+chunk ID for an individual atom can also be static (e.g. a molecule
+ID), or dynamic (e.g. what spatial bin an atom is in as it moves).
+</P>
+<P>Note that this compute allows the per-atom output of other
+<A HREF = "compute.html">computes</A>, <A HREF = "fix.html">fixes</A>, and
+<A HREF = "variable.html">variables</A> to be used to define chunk IDs for each
+atom.  This means you can write your own compute or fix to output a
+per-atom quantity to use as chunk ID; See
+<A HREF = "Section_modify.html">Section_modify</A> of the documentation for how to
+do this.  You can also define a <A HREF = "variable.html">per-atom variable</A> in
+the input script that uses a formula to generate a chunk ID for each
+atom.
+</P>
+<H5><A HREF = "fix_ave_chunk_atom.html">Fix ave/chunk</A> command 
+</H5>
+<P>This fix takes the ID of a <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command as input.  For each chunk
+it then sums one or more specified per-atom values over the atoms in
+each chunk.  The per-atom values can be any atom property, such as
+force, charge, potential energy, kinetic energy, stress.  Additional
+keywords are allowed for per-chunk properties like density and
+temperature.  More generally any per-atom value generated by other
+<A HREF = "compute.html">computes</A>, <A HREF = "fix.html">fixes</A>, and <A HREF = "variable.html">per-atom
+variables</A>, can be summed over atoms in each chunk.
+</P>
+<P>Similar to other averaging fixes, this fix allows the summed per-chunk
+values to be time-averaged in various ways, and output to a file.  The
+fix produces a global array as output with one row of values per
+chunk.  Global arrays or columns thereof can be used as input for
+other commands, as described in the following section.
+</P>
+<H5>Compute */chunk commands 
+</H5>
+<P>Currently the following computes operate on chunks:
+</P>
+<UL><LI><A HREF = "compute_com_chunk.html">compute com/chunk</A>
+<LI><A HREF = "compute_gyration_chunk.html">compute gyration/chunk</A>
+<LI><A HREF = "compute_inertia_chunk.html">compute inertia/chunk</A>
+<LI><A HREF = "compute_msd_chunk.html">compute msd/chunk</A>
+<LI><A HREF = "compute_property_chunk.html">compute property/chunk</A>
+<LI><A HREF = "compute_vcm_chunk.html">compute vcm/chunk</A> 
+</UL>
+<P>They each take the ID of a <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command as input.  As their names
+indicate, they calculate the center-of-mass, radius of gyration,
+moments of inertia, mean-squared displacement, and velocity of
+center-of-mass for each chunk of atoms.  The <A HREF = "compute_property_chunk.html">compute
+property/chunk</A> command can be tally the
+count of atoms in each chunk and extract other per-chunk properties.
+</P>
+<P>The reason these various calculations are not part of the <A HREF = "fix_ave_chunk.html">fix
+ave/chunk command</A>, is that each requires a more
+complicated operation than simply summing and averaging over per-atom
+values in each chunk.  Most of them require calculation of a center of
+mass, which requires summing mass*position over the atoms and dividing
+by summed mass.
+</P>
+<P>All of these computes produce a global vector or global array as
+output, wih one or more values per chunk.  Global vectors or arrays
+can be used as input for other commands, e.g. 
+</P>
+<UL><LI>As input to the <A HREF = "fix_ave_time.html">fix ave/time</A> command, so the
+per-chunk values output to a file it creates.  The <A HREF = "fix_ave_time.html">fix
+ave/time</A> command can also average the values for
+each chunk over time if desired. 
+
+<LI>As input to the <A HREF = "fix_ave_histo.html">fix ave/histo</A> command to
+histogram values across chunks.  E.g. a histogram of cluster sizes or
+molecule diffusion rates. 
+
+<LI>As input to special functions of <A HREF = "variable.html">equal-style
+variables</A>, like sum() and max().  E.g. to find the
+largest cluster or fastest diffusing molecule. 
+</UL>
+<H5>Example calculations with chunks 
+</H5>
+<P>Here are chunk commands that can be used to calculate various
+properties:
+</P>
+<P>(1) Mimic the deprecated fix ave/spatial command, to average atom
+velocity in each spatial bin:
+</P>
+<P>Old command:
+</P>
+<P>fix ave/spatial
+</P>
+<P>New commands:
+</P>
+<P>compute chunk/atom
+fix ave/chunk
+</P>
+<P>(2) Mimincing the deprecated compute msd/molecule command
+to compute the mean-squared displacement of each molecule:
+</P>
+<P>Old commands:
+</P>
+<P>compute molecule/msd
+fix ave/time file msd.molecule
+</P>
+<P>New commands:
+</P>
+<P>compute chunk/atom style
+compute molecule/chunk
+fix ave/time file msd.molecule
+</P>
+<P>(3) print or time ave total force per molecule
+   average across molecules (variable special functions)
+</P>
+<P>(4) histogram of cluster sizes (use fix ave/histo)
+</P>
+<P>(5) count of # of atoms with each coord #
+  don't need chunking, just fix ave/histo on coord/atom
+</P>
+<P>(6) ave temperature per bin
+</P>
+<HR>
+
 <HR>
 
 <A NAME = "Berendsen"></A>
diff --git a/doc/Section_howto.txt b/doc/Section_howto.txt
index cbbf92334a..99b0bba89d 100644
--- a/doc/Section_howto.txt
+++ b/doc/Section_howto.txt
@@ -31,7 +31,8 @@ This section describes how to perform common tasks using LAMMPS.
 6.19 "Library interface to LAMMPS"_#howto_19
 6.20 "Calculating thermal conductivity"_#howto_20
 6.21 "Calculating viscosity"_#howto_21
-6.22 "Calculating a diffusion coefficient"_#howto_22 :all(b)
+6.22 "Calculating a diffusion coefficient"_#howto_22
+6.23 "Using chunks to calculate system properties"_#howto_23 :all(b)
 
 The example input scripts included in the LAMMPS distribution and
 highlighted in "Section_example"_Section_example.html also show how to
@@ -2131,6 +2132,158 @@ accumulated in a vector via the "fix vector"_fix_vector.html command,
 and time integrated via the "variable trap"_variable.html function,
 and thus extract D.
 
+:line
+
+6.23 Using chunks to calculate system properties :link(howto_23),h4
+
+In LAMMPS, chunks are collections of atoms defined by a "compute
+chunk/atom"_compute_chunk_atom.html command, which assigns each atom
+to a chunk (or to no chunk at all).  The per-atom chunk assignments
+can be used as input to two other kinds of commands, to calculate
+various properties of a system:
+
+"fix ave/chunk"_fix_ave_chunk.html
+a variety of "compute */chunk"_compute.html commands :ul
+
+Here, each of the 3 kinds of chunk-related commands is briefly
+overviewed, and some examples given of how to compute 
+different properties with chunk commands.
+
+"Compute chunk/atom"_compute_chunk_atom.html command :h5
+
+This compute assigns atoms to chunks of various styles.  Only atoms in
+the specified group and optional specified region are assigned to a
+chunk.  Here is a list of possible chunk definitions:
+
+atoms in same molecule | chunk ID = molecule ID |
+atoms with same atom type -| chunk ID = atom type |
+all atoms with same atom property (charge, radius, etc) | chunk ID = output of compute property/atom |
+atoms in same cluster | chunk ID = output of compute cluster/atom command |
+atoms in same spatial bin | chunk ID = bin ID |
+atoms in same rigid body | chunk ID = ID of an atom in the body |
+all atoms with same local defect structure | chunk ID = output of compute centro/atom or coord/atom command :tb(s=|,c=2)
+
+Spatial bins can be of various kinds, e.g. 1d bins = slabs, 2d bins =
+pencils, 3d bins = boxes, spherical bins, cylindrical bins.
+
+This compute also calculates the number of chunks {Nchunk} which is
+used by other commands to tally per-chunk data.  {Nchunk} can be a
+static value or change over time (e.g. the number of clusters).  The
+chunk ID for an individual atom can also be static (e.g. a molecule
+ID), or dynamic (e.g. what spatial bin an atom is in as it moves).
+
+Note that this compute allows the per-atom output of other
+"computes"_compute.html, "fixes"_fix.html, and
+"variables"_variable.html to be used to define chunk IDs for each
+atom.  This means you can write your own compute or fix to output a
+per-atom quantity to use as chunk ID; See
+"Section_modify"_Section_modify.html of the documentation for how to
+do this.  You can also define a "per-atom variable"_variable.html in
+the input script that uses a formula to generate a chunk ID for each
+atom.
+
+"Fix ave/chunk"_fix_ave_chunk_atom.html command :h5
+
+This fix takes the ID of a "compute
+chunk/atom"_compute_chunk_atom.html command as input.  For each chunk
+it then sums one or more specified per-atom values over the atoms in
+each chunk.  The per-atom values can be any atom property, such as
+force, charge, potential energy, kinetic energy, stress.  Additional
+keywords are allowed for per-chunk properties like density and
+temperature.  More generally any per-atom value generated by other
+"computes"_compute.html, "fixes"_fix.html, and "per-atom
+variables"_variable.html, can be summed over atoms in each chunk.
+
+Similar to other averaging fixes, this fix allows the summed per-chunk
+values to be time-averaged in various ways, and output to a file.  The
+fix produces a global array as output with one row of values per
+chunk.  Global arrays or columns thereof can be used as input for
+other commands, as described in the following section.
+
+Compute */chunk commands :h5
+
+Currently the following computes operate on chunks:
+
+"compute com/chunk"_compute_com_chunk.html
+"compute gyration/chunk"_compute_gyration_chunk.html
+"compute inertia/chunk"_compute_inertia_chunk.html
+"compute msd/chunk"_compute_msd_chunk.html
+"compute property/chunk"_compute_property_chunk.html
+"compute vcm/chunk"_compute_vcm_chunk.html :ul
+
+They each take the ID of a "compute
+chunk/atom"_compute_chunk_atom.html command as input.  As their names
+indicate, they calculate the center-of-mass, radius of gyration,
+moments of inertia, mean-squared displacement, and velocity of
+center-of-mass for each chunk of atoms.  The "compute
+property/chunk"_compute_property_chunk.html command can be tally the
+count of atoms in each chunk and extract other per-chunk properties.
+
+The reason these various calculations are not part of the "fix
+ave/chunk command"_fix_ave_chunk.html, is that each requires a more
+complicated operation than simply summing and averaging over per-atom
+values in each chunk.  Most of them require calculation of a center of
+mass, which requires summing mass*position over the atoms and dividing
+by summed mass.
+
+All of these computes produce a global vector or global array as
+output, wih one or more values per chunk.  Global vectors or arrays
+can be used as input for other commands, e.g. 
+
+As input to the "fix ave/time"_fix_ave_time.html command, so the
+per-chunk values output to a file it creates.  The "fix
+ave/time"_fix_ave_time.html command can also average the values for
+each chunk over time if desired. :ulb,l
+
+As input to the "fix ave/histo"_fix_ave_histo.html command to
+histogram values across chunks.  E.g. a histogram of cluster sizes or
+molecule diffusion rates. :l
+
+As input to special functions of "equal-style
+variables"_variable.html, like sum() and max().  E.g. to find the
+largest cluster or fastest diffusing molecule. :l,ule
+
+Example calculations with chunks :h5
+
+Here are chunk commands that can be used to calculate various
+properties:
+
+(1) Mimic the deprecated fix ave/spatial command, to average atom
+velocity in each spatial bin:
+
+Old command:
+
+fix ave/spatial
+
+New commands:
+
+compute chunk/atom
+fix ave/chunk
+
+(2) Mimincing the deprecated compute msd/molecule command
+to compute the mean-squared displacement of each molecule:
+
+Old commands:
+
+compute molecule/msd
+fix ave/time file msd.molecule
+
+New commands:
+
+compute chunk/atom style
+compute molecule/chunk
+fix ave/time file msd.molecule
+
+(3) print or time ave total force per molecule
+   average across molecules (variable special functions)
+
+(4) histogram of cluster sizes (use fix ave/histo)
+
+(5) count of # of atoms with each coord #
+  don't need chunking, just fix ave/histo on coord/atom
+
+(6) ave temperature per bin
+
 :line
 :line
 
diff --git a/doc/compute_temp_asphere.html b/doc/compute_temp_asphere.html
index 7c70a62924..2c6241da99 100644
--- a/doc/compute_temp_asphere.html
+++ b/doc/compute_temp_asphere.html
@@ -23,7 +23,7 @@
 
 <LI>keyword = <I>bias</I> or <I>dof</I> 
 
-<PRE>  <I>bias</I> value = bias-ID<I>uniform</I> or <I>gaussian</I>
+<PRE>  <I>bias</I> value = bias-ID
     bias-ID = ID of a temperature compute that removes a velocity bias
   <I>dof</I> value = <I>all</I> or <I>rotate</I>
     all = compute temperature of translational and rotational degrees of freedom
@@ -113,10 +113,10 @@ thermostatting.
 compute that removes a "bias" velocity from each atom.  This allows
 compute temp/sphere to compute its thermal temperature after the
 translational kinetic energy components have been altered in a
-prescribed way, e.g. to remove a velocity profile.  Thermostats that
-use this compute will work with this bias term.  See the doc pages for
-individual computes that calculate a temperature and the doc pages for
-fixes that perform thermostatting for more details.
+prescribed way, e.g. to remove a flow velocity profile.  Thermostats
+that use this compute will work with this bias term.  See the doc
+pages for individual computes that calculate a temperature and the doc
+pages for fixes that perform thermostatting for more details.
 </P>
 <P>For the <I>dof</I> keyword, a setting of <I>all</I> calculates a temperature
 that includes both translational and rotational degrees of freedom.  A
diff --git a/doc/compute_temp_asphere.txt b/doc/compute_temp_asphere.txt
index ff4a90c610..ce0ba19532 100755
--- a/doc/compute_temp_asphere.txt
+++ b/doc/compute_temp_asphere.txt
@@ -16,7 +16,7 @@ ID, group-ID are documented in "compute"_compute.html command :ulb,l
 temp/asphere = style name of this compute command :l
 zero or more keyword/value pairs may be appended :l
 keyword = {bias} or {dof} :l
-  {bias} value = bias-ID{uniform} or {gaussian}
+  {bias} value = bias-ID
     bias-ID = ID of a temperature compute that removes a velocity bias
   {dof} value = {all} or {rotate}
     all = compute temperature of translational and rotational degrees of freedom
@@ -105,10 +105,10 @@ For the {bias} keyword, {bias-ID} refers to the ID of a temperature
 compute that removes a "bias" velocity from each atom.  This allows
 compute temp/sphere to compute its thermal temperature after the
 translational kinetic energy components have been altered in a
-prescribed way, e.g. to remove a velocity profile.  Thermostats that
-use this compute will work with this bias term.  See the doc pages for
-individual computes that calculate a temperature and the doc pages for
-fixes that perform thermostatting for more details.
+prescribed way, e.g. to remove a flow velocity profile.  Thermostats
+that use this compute will work with this bias term.  See the doc
+pages for individual computes that calculate a temperature and the doc
+pages for fixes that perform thermostatting for more details.
 
 For the {dof} keyword, a setting of {all} calculates a temperature
 that includes both translational and rotational degrees of freedom.  A
diff --git a/doc/compute_temp_region.html b/doc/compute_temp_region.html
index 21dbdf7b53..c2e2d86c8f 100644
--- a/doc/compute_temp_region.html
+++ b/doc/compute_temp_region.html
@@ -74,12 +74,13 @@ compute.
 </P>
 <P>Unlike other compute styles that calculate temperature, this compute
 does not subtract out degrees-of-freedom due to fixes that constrain
-molecular motion, such as <A HREF = "fix_shake.html">fix shake</A> and <A HREF = "fix_rigid.html">fix
+motion, such as <A HREF = "fix_shake.html">fix shake</A> and <A HREF = "fix_rigid.html">fix
 rigid</A>.  This is because those degrees of freedom
-(e.g. a constrained bond) can straddle the region boundary, and hence
-the concept is somewhat ill-defined.  If needed the number of
-subtracted degrees-of-freedom can be set explicitly using the <I>extra</I>
-option of the <A HREF = "compute_modify.html">compute_modify</A> command.
+(e.g. a constrained bond) could apply to sets of atoms that straddle
+the region boundary, and hence the concept is somewhat ill-defined.
+If needed the number of subtracted degrees-of-freedom can be set
+explicitly using the <I>extra</I> option of the
+<A HREF = "compute_modify.html">compute_modify</A> command.
 </P>
 <P>See <A HREF = "Section_howto.html#howto_16">this howto section</A> of the manual for
 a discussion of different ways to compute temperature and perform
diff --git a/doc/compute_temp_region.txt b/doc/compute_temp_region.txt
index 0cf713ce12..faf95ab34f 100644
--- a/doc/compute_temp_region.txt
+++ b/doc/compute_temp_region.txt
@@ -71,12 +71,13 @@ compute.
 
 Unlike other compute styles that calculate temperature, this compute
 does not subtract out degrees-of-freedom due to fixes that constrain
-molecular motion, such as "fix shake"_fix_shake.html and "fix
+motion, such as "fix shake"_fix_shake.html and "fix
 rigid"_fix_rigid.html.  This is because those degrees of freedom
-(e.g. a constrained bond) can straddle the region boundary, and hence
-the concept is somewhat ill-defined.  If needed the number of
-subtracted degrees-of-freedom can be set explicitly using the {extra}
-option of the "compute_modify"_compute_modify.html command.
+(e.g. a constrained bond) could apply to sets of atoms that straddle
+the region boundary, and hence the concept is somewhat ill-defined.
+If needed the number of subtracted degrees-of-freedom can be set
+explicitly using the {extra} option of the
+"compute_modify"_compute_modify.html command.
 
 See "this howto section"_Section_howto.html#howto_16 of the manual for
 a discussion of different ways to compute temperature and perform
diff --git a/doc/compute_temp_sphere.html b/doc/compute_temp_sphere.html
index 923dab5045..dcbfd9a28a 100644
--- a/doc/compute_temp_sphere.html
+++ b/doc/compute_temp_sphere.html
@@ -23,7 +23,7 @@
 
 <LI>keyword = <I>bias</I> or <I>dof</I> 
 
-<PRE>  <I>bias</I> value = bias-ID<I>uniform</I> or <I>gaussian</I>
+<PRE>  <I>bias</I> value = bias-ID
     bias-ID = ID of a temperature compute that removes a velocity bias
   <I>dof</I> value = <I>all</I> or <I>rotate</I>
     all = compute temperature of translational and rotational degrees of freedom
@@ -99,10 +99,10 @@ thermostatting.
 compute that removes a "bias" velocity from each atom.  This allows
 compute temp/sphere to compute its thermal temperature after the
 translational kinetic energy components have been altered in a
-prescribed way, e.g. to remove a velocity profile.  Thermostats that
-use this compute will work with this bias term.  See the doc pages for
-individual computes that calculate a temperature and the doc pages for
-fixes that perform thermostatting for more details.
+prescribed way, e.g. to remove a flow velocity profile.  Thermostats
+that use this compute will work with this bias term.  See the doc
+pages for individual computes that calculate a temperature and the doc
+pages for fixes that perform thermostatting for more details.
 </P>
 <P>For the <I>dof</I> keyword, a setting of <I>all</I> calculates a temperature
 that includes both translational and rotational degrees of freedom.  A
diff --git a/doc/compute_temp_sphere.txt b/doc/compute_temp_sphere.txt
index 24885e2378..ca23fca4de 100755
--- a/doc/compute_temp_sphere.txt
+++ b/doc/compute_temp_sphere.txt
@@ -16,7 +16,7 @@ ID, group-ID are documented in "compute"_compute.html command :ulb,l
 temp/sphere = style name of this compute command :l
 zero or more keyword/value pairs may be appended :l
 keyword = {bias} or {dof} :l
-  {bias} value = bias-ID{uniform} or {gaussian}
+  {bias} value = bias-ID
     bias-ID = ID of a temperature compute that removes a velocity bias
   {dof} value = {all} or {rotate}
     all = compute temperature of translational and rotational degrees of freedom
@@ -91,10 +91,10 @@ For the {bias} keyword, {bias-ID} refers to the ID of a temperature
 compute that removes a "bias" velocity from each atom.  This allows
 compute temp/sphere to compute its thermal temperature after the
 translational kinetic energy components have been altered in a
-prescribed way, e.g. to remove a velocity profile.  Thermostats that
-use this compute will work with this bias term.  See the doc pages for
-individual computes that calculate a temperature and the doc pages for
-fixes that perform thermostatting for more details.
+prescribed way, e.g. to remove a flow velocity profile.  Thermostats
+that use this compute will work with this bias term.  See the doc
+pages for individual computes that calculate a temperature and the doc
+pages for fixes that perform thermostatting for more details.
 
 For the {dof} keyword, a setting of {all} calculates a temperature
 that includes both translational and rotational degrees of freedom.  A
diff --git a/doc/dump_modify.html b/doc/dump_modify.html
index a8ab654d53..90cec61922 100644
--- a/doc/dump_modify.html
+++ b/doc/dump_modify.html
@@ -44,6 +44,8 @@
   <I>precision</I> arg = power-of-10 value from 10 to 1000000
   <I>region</I> arg = region-ID or "none"
   <I>scale</I> arg = <I>yes</I> or <I>no</I>
+  <I>sfactor</I> arg = coordinate scaling factor (> 0.0)
+  <I>tfactor</I> arg = time scaling factor (> 0.0)
   <I>sort</I> arg = <I>off</I> or <I>id</I> or N or -N
      off = no sorting of per-atom lines within a snapshot
      id = sort per-atom lines by atom ID
@@ -111,7 +113,7 @@
 <PRE>dump_modify 1 format "%d %d %20.15g %g %g" scale yes
 dump_modify myDump image yes scale no flush yes
 dump_modify 1 region mySphere thresh x < 0.0 thresh epair >= 3.2
-dump_modify xtcdump precision 10000
+dump_modify xtcdump precision 10000 sfactor 0.1
 dump_modify 1 every 1000 nfile 20
 dump_modify 1 every v_myVar
 dump_modify 1 amap min max cf 0.0 3 min green 0.5 yellow max blue boxcolor red 
@@ -364,6 +366,21 @@ nanometer accuracy, e.g. for N = 1000, the coordinates are written to
 </P>
 <HR>
 
+<P>The <I>sfactor</I> and <I>tfactor</I> keywords only apply to the dump <I>xtc</I>
+style.  They allow customization of the unit conversion factors used
+when writing to XTC files.  By default they are initialized for
+whatever <A HREF = "units.html">units</A> style is being used, to write out
+coordinates in nanometers and time in picoseconds.  I.e. for <I>real</I>
+units, LAMMPS defines <I>sfactor</I> = 0.1 and <I>tfactor</I> = 0.001, since the
+Angstroms and fmsec used by <I>real</I> units are 0.1 nm and 0.001 psec
+respectively.  If you are using a units system with distance and time
+units far from nm and psec, you may wish to write XTC files with
+different units, since the compression algorithm used in XTC files is
+most effective when the typical magnitude of position data is between
+10.0 and 0.1.
+</P>
+<HR>
+
 <P>The <I>region</I> keyword only applies to the dump <I>custom</I>, <I>cfg</I>,
 <I>image</I>, and <I>movie</I> styles.  If specified, only atoms in the region
 will be written to the dump file or included in the image/movie.  Only
diff --git a/doc/dump_modify.txt b/doc/dump_modify.txt
index c5cbd2bff6..bb174a7386 100644
--- a/doc/dump_modify.txt
+++ b/doc/dump_modify.txt
@@ -37,6 +37,8 @@ keyword = {append} or {buffer} or {element} or {every} or {fileper} or {first} o
   {precision} arg = power-of-10 value from 10 to 1000000
   {region} arg = region-ID or "none"
   {scale} arg = {yes} or {no}
+  {sfactor} arg = coordinate scaling factor (> 0.0)
+  {tfactor} arg = time scaling factor (> 0.0)
   {sort} arg = {off} or {id} or N or -N
      off = no sorting of per-atom lines within a snapshot
      id = sort per-atom lines by atom ID
@@ -100,7 +102,7 @@ keyword = {acolor} or {adiam} or {amap} or {backcolor} or {bcolor} or {bdiam} or
 dump_modify 1 format "%d %d %20.15g %g %g" scale yes
 dump_modify myDump image yes scale no flush yes
 dump_modify 1 region mySphere thresh x < 0.0 thresh epair >= 3.2
-dump_modify xtcdump precision 10000
+dump_modify xtcdump precision 10000 sfactor 0.1
 dump_modify 1 every 1000 nfile 20
 dump_modify 1 every v_myVar
 dump_modify 1 amap min max cf 0.0 3 min green 0.5 yellow max blue boxcolor red :pre
@@ -352,6 +354,21 @@ nanometer accuracy, e.g. for N = 1000, the coordinates are written to
 
 :line
 
+The {sfactor} and {tfactor} keywords only apply to the dump {xtc}
+style.  They allow customization of the unit conversion factors used
+when writing to XTC files.  By default they are initialized for
+whatever "units"_units.html style is being used, to write out
+coordinates in nanometers and time in picoseconds.  I.e. for {real}
+units, LAMMPS defines {sfactor} = 0.1 and {tfactor} = 0.001, since the
+Angstroms and fmsec used by {real} units are 0.1 nm and 0.001 psec
+respectively.  If you are using a units system with distance and time
+units far from nm and psec, you may wish to write XTC files with
+different units, since the compression algorithm used in XTC files is
+most effective when the typical magnitude of position data is between
+10.0 and 0.1.
+
+:line
+
 The {region} keyword only applies to the dump {custom}, {cfg},
 {image}, and {movie} styles.  If specified, only atoms in the region
 will be written to the dump file or included in the image/movie.  Only
-- 
GitLab


From e59417b0f71b807f709dabc1769a09c209eb74bd Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 20 Jan 2015 23:25:40 +0000
Subject: [PATCH 130/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12979
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/RIGID/fix_rigid.cpp        | 2 +-
 src/RIGID/fix_rigid_small.cpp  | 2 +-
 src/USER-CUDA/Install.sh       | 6 +++++-
 src/USER-OMP/Install.sh        | 5 +++++
 src/USER-PHONON/fix_phonon.cpp | 2 +-
 src/read_dump.cpp              | 3 ++-
 src/reader_xyz.cpp             | 3 ++-
 src/rerun.cpp                  | 8 ++++----
 src/run.cpp                    | 6 +++---
 src/update.cpp                 | 2 +-
 src/variable.cpp               | 2 +-
 11 files changed, 26 insertions(+), 15 deletions(-)

diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp
index be52e9fcb8..a27339979c 100644
--- a/src/RIGID/fix_rigid.cpp
+++ b/src/RIGID/fix_rigid.cpp
@@ -2161,7 +2161,7 @@ void FixRigid::readfile(int which, double *vec, double **array, int *inbody)
     // id = rigid body ID
     // use ID as-is for SINGLE, as mol-ID for MOLECULE, as-is for GROUP
     // for which = 0, store mass/com in vec/array
-    // for which = 1, store interia tensor array, invert 3,4,5 values to Voigt
+    // for which = 1, store inertia tensor array, invert 3,4,5 values to Voigt
 
     for (int i = 0; i < nchunk; i++) {
       next = strchr(buf,'\n');
diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp
index 81af793d24..11945f7648 100644
--- a/src/RIGID/fix_rigid_small.cpp
+++ b/src/RIGID/fix_rigid_small.cpp
@@ -2364,7 +2364,7 @@ void FixRigidSmall::readfile(int which, double **array, int *inbody)
     // tokenize the line into values
     // id = rigid body ID = mol-ID
     // for which = 0, store mass/com in vec/array
-    // for which = 1, store interia tensor array, invert 3,4,5 values to Voigt
+    // for which = 1, store inertia tensor array, invert 3,4,5 values to Voigt
 
     for (int i = 0; i < nchunk; i++) {
       next = strchr(buf,'\n');
diff --git a/src/USER-CUDA/Install.sh b/src/USER-CUDA/Install.sh
index f6501877a3..96345160a6 100755
--- a/src/USER-CUDA/Install.sh
+++ b/src/USER-CUDA/Install.sh
@@ -185,7 +185,11 @@ include ..\/..\/lib\/cuda\/Makefile.lammps
   fi
 
 elif (test $1 = 0) then
-
+  # need to delete a bunch of depenency files because they indirectly depend on user_cuda.h
+  for f in input.d output.d pair.d fix_omp.d
+  do \
+    rm -f ../Obj_*/$f
+  done
   if (test -e ../Makefile.package) then
     sed -i -e 's/[^ \t]*cuda[^ \t]* //g' ../Makefile.package
     sed -i -e 's/[^ \t]*CUDA[^ \t]* //g' ../Makefile.package
diff --git a/src/USER-OMP/Install.sh b/src/USER-OMP/Install.sh
index 3ba1861de6..547fa074e6 100644
--- a/src/USER-OMP/Install.sh
+++ b/src/USER-OMP/Install.sh
@@ -51,6 +51,11 @@ if (test $mode = 1) then
     sed -i -e 's|^PKG_INC =[ \t]*|&-DLMP_USER_OMP |' ../Makefile.package
   fi
 
+  # need to delete a bunch of depenency files because they indirectly depend on user_cuda.h
+  for f in finish.d modify_cuda.d
+  do \
+    rm -f ../Obj_*/$f
+  done
   # force rebuild of files with LMP_USER_OMP switch
 
   touch ../accelerator_omp.h
diff --git a/src/USER-PHONON/fix_phonon.cpp b/src/USER-PHONON/fix_phonon.cpp
index f7fa349876..b0d09c146f 100644
--- a/src/USER-PHONON/fix_phonon.cpp
+++ b/src/USER-PHONON/fix_phonon.cpp
@@ -73,7 +73,7 @@ FixPhonon::FixPhonon(LAMMPS *lmp,  int narg, char **arg) : Fix(lmp, narg, arg)
   nfreq  = force->inumeric(FLERR, arg[4]);   // frequency to output result
   if (nfreq < 1) error->all(FLERR,"Illegal fix phonon command");
 
-  waitsteps = ATOBIGINT(arg[5]); // Wait this many timesteps before actually measuring
+  waitsteps = force->bnumeric(FLERR,arg[5]); // Wait this many timesteps before actually measuring
   if (waitsteps < 0) error->all(FLERR,"Illegal fix phonon command: waitsteps < 0 !");
 
   int n = strlen(arg[6]) + 1; // map file
diff --git a/src/read_dump.cpp b/src/read_dump.cpp
index 45ff1f81bf..feefecec96 100644
--- a/src/read_dump.cpp
+++ b/src/read_dump.cpp
@@ -33,6 +33,7 @@
 #include "fix.h"
 #include "domain.h"
 #include "comm.h"
+#include "force.h"
 #include "irregular.h"
 #include "error.h"
 #include "memory.h"
@@ -98,7 +99,7 @@ void ReadDump::command(int narg, char **arg)
   if (narg < 2) error->all(FLERR,"Illegal read_dump command");
 
   store_files(1,&arg[0]);
-  bigint nstep = ATOBIGINT(arg[1]);
+  bigint nstep = force->bnumeric(FLERR,arg[1]);
 
   int nremain = narg - 2;
   if (nremain) nremain = fields_and_keywords(nremain,&arg[narg-nremain]);
diff --git a/src/reader_xyz.cpp b/src/reader_xyz.cpp
index a8f425cf3a..a78f63792a 100644
--- a/src/reader_xyz.cpp
+++ b/src/reader_xyz.cpp
@@ -21,6 +21,7 @@
 #include "atom.h"
 #include "memory.h"
 #include "error.h"
+#include "force.h"
 
 using namespace LAMMPS_NS;
 
@@ -58,7 +59,7 @@ int ReaderXYZ::read_time(bigint &ntimestep)
 
   // first line has to have the number of atoms
 
-  natoms = ATOBIGINT(line);
+  natoms = force->bnumeric(FLERR,line);
   if (natoms < 1)
     error->one(FLERR,"Dump file is incorrectly formatted");
 
diff --git a/src/rerun.cpp b/src/rerun.cpp
index 82a5209b40..08e7ccf42a 100644
--- a/src/rerun.cpp
+++ b/src/rerun.cpp
@@ -70,12 +70,12 @@ void Rerun::command(int narg, char **arg)
   while (iarg < narg) {
     if (strcmp(arg[iarg],"first") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal rerun command");
-      first = ATOBIGINT(arg[iarg+1]);
+      first = force->bnumeric(FLERR,arg[iarg+1]);
       if (first < 0) error->all(FLERR,"Illegal rerun command");
       iarg += 2;
     } else if (strcmp(arg[iarg],"last") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal rerun command");
-      last = ATOBIGINT(arg[iarg+1]);
+      last = force->bnumeric(FLERR,arg[iarg+1]);
       if (last < 0) error->all(FLERR,"Illegal rerun command");
       iarg += 2;
     } else if (strcmp(arg[iarg],"every") == 0) {
@@ -91,13 +91,13 @@ void Rerun::command(int narg, char **arg)
     } else if (strcmp(arg[iarg],"start") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal rerun command");
       startflag = 1;
-      start = ATOBIGINT(arg[iarg+1]);
+      start = force->bnumeric(FLERR,arg[iarg+1]);
       if (start < 0) error->all(FLERR,"Illegal rerun command");
       iarg += 2;
     } else if (strcmp(arg[iarg],"stop") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal rerun command");
       stopflag = 1;
-      stop = ATOBIGINT(arg[iarg+1]);
+      stop = force->bnumeric(FLERR,arg[iarg+1]);
       if (stop < 0) error->all(FLERR,"Illegal rerun command");
       iarg += 2;
     } else if (strcmp(arg[iarg],"dump") == 0) {
diff --git a/src/run.cpp b/src/run.cpp
index 2ac9f6cc55..455f5b07a8 100644
--- a/src/run.cpp
+++ b/src/run.cpp
@@ -42,7 +42,7 @@ void Run::command(int narg, char **arg)
   if (domain->box_exist == 0)
     error->all(FLERR,"Run command before simulation box is defined");
 
-  bigint nsteps_input = ATOBIGINT(arg[0]);
+  bigint nsteps_input = force->bnumeric(FLERR,arg[0]);
 
   // parse optional args
 
@@ -65,12 +65,12 @@ void Run::command(int narg, char **arg)
     } else if (strcmp(arg[iarg],"start") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal run command");
       startflag = 1;
-      start = ATOBIGINT(arg[iarg+1]);
+      start = force->bnumeric(FLERR,arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"stop") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal run command");
       stopflag = 1;
-      stop = ATOBIGINT(arg[iarg+1]);
+      stop = force->bnumeric(FLERR,arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"pre") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal run command");
diff --git a/src/update.cpp b/src/update.cpp
index ac5318578b..f92c89d867 100644
--- a/src/update.cpp
+++ b/src/update.cpp
@@ -408,7 +408,7 @@ void Update::create_minimize(int narg, char **arg)
 void Update::reset_timestep(int narg, char **arg)
 {
   if (narg != 1) error->all(FLERR,"Illegal reset_timestep command");
-  bigint newstep = ATOBIGINT(arg[0]);
+  bigint newstep = force->bnumeric(FLERR,arg[0]);
   reset_timestep(newstep);
 }
 
diff --git a/src/variable.cpp b/src/variable.cpp
index 64ace21ed1..895d589892 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -4392,7 +4392,7 @@ int VarReader::read_peratom()
   if (n == 0) return 1;
 
   MPI_Bcast(str,n,MPI_CHAR,0,world);
-  bigint nlines = ATOBIGINT(str);
+  bigint nlines = force->bnumeric(FLERR,str);
   tagint map_tag_max = atom->map_tag_max;
 
   bigint nread = 0;
-- 
GitLab


From 46e8853d12e4fa40fddf003c9b268cf51daf7760 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 20 Jan 2015 23:38:04 +0000
Subject: [PATCH 131/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12980
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_start.html | 17 +++++++++++++----
 doc/Section_start.txt  | 17 +++++++++++++----
 2 files changed, 26 insertions(+), 8 deletions(-)

diff --git a/doc/Section_start.html b/doc/Section_start.html
index be6a564790..06e22f8b92 100644
--- a/doc/Section_start.html
+++ b/doc/Section_start.html
@@ -304,15 +304,24 @@ if your platform does have its own XDR files available.  See the
 Restrictions section of the <A HREF = "dump.html">dump</A> command for details.
 </P>
 <P>Use at most one of the -DLAMMPS_SMALLBIG, -DLAMMPS_BIGBIG, -D-
-DLAMMPS_SMALLSMALL settings. The default is -DLAMMPS_SMALLBIG. These
+DLAMMPS_SMALLSMALL settings.  The default is -DLAMMPS_SMALLBIG. These
 settings refer to use of 4-byte (small) vs 8-byte (big) integers
 within LAMMPS, as specified in src/lmptype.h.  The only reason to use
 the BIGBIG setting is to enable simulation of huge molecular systems
 (which store bond topology info) with more than 2 billion atoms, or to
 track the image flags of moving atoms that wrap around a periodic box
-more than 512 times. The only reason to use the SMALLSMALL setting is
-if your machine does not support 64-bit integers.  See the <A HREF = "#start_2_4">Additional
-build tips</A> section below for more details.
+more than 512 times.  Normally, the only reason to use SMALLSMALL is
+if your machine does not support 64-bit integers, though you can use
+SMALLSMALL setting if you are running in serial or on a desktop
+machine or small cluster where you will never run large systems or for
+long time (more than 2 billion atoms, more than 2 billion timesteps).
+See the <A HREF = "#start_2_4">Additional build tips</A> section below for more
+details on these settings.
+</P>
+<P>Note that two packages, USER-ATC and USER-CUDA are not currently
+compatible with -DLAMMPS_BIGBIG.  Also the GPU package requires the
+lib/gpu library to be compiled with the same setting, or the link will
+fail.
 </P>
 <P>The -DLAMMPS_LONGLONG_TO_LONG setting may be needed if your system or
 MPI version does not recognize "long long" data types.  In this case a
diff --git a/doc/Section_start.txt b/doc/Section_start.txt
index 974f676053..8f9071860d 100644
--- a/doc/Section_start.txt
+++ b/doc/Section_start.txt
@@ -298,15 +298,24 @@ if your platform does have its own XDR files available.  See the
 Restrictions section of the "dump"_dump.html command for details.
 
 Use at most one of the -DLAMMPS_SMALLBIG, -DLAMMPS_BIGBIG, -D-
-DLAMMPS_SMALLSMALL settings. The default is -DLAMMPS_SMALLBIG. These
+DLAMMPS_SMALLSMALL settings.  The default is -DLAMMPS_SMALLBIG. These
 settings refer to use of 4-byte (small) vs 8-byte (big) integers
 within LAMMPS, as specified in src/lmptype.h.  The only reason to use
 the BIGBIG setting is to enable simulation of huge molecular systems
 (which store bond topology info) with more than 2 billion atoms, or to
 track the image flags of moving atoms that wrap around a periodic box
-more than 512 times. The only reason to use the SMALLSMALL setting is
-if your machine does not support 64-bit integers.  See the "Additional
-build tips"_#start_2_4 section below for more details.
+more than 512 times.  Normally, the only reason to use SMALLSMALL is
+if your machine does not support 64-bit integers, though you can use
+SMALLSMALL setting if you are running in serial or on a desktop
+machine or small cluster where you will never run large systems or for
+long time (more than 2 billion atoms, more than 2 billion timesteps).
+See the "Additional build tips"_#start_2_4 section below for more
+details on these settings.
+
+Note that two packages, USER-ATC and USER-CUDA are not currently
+compatible with -DLAMMPS_BIGBIG.  Also the GPU package requires the
+lib/gpu library to be compiled with the same setting, or the link will
+fail.
 
 The -DLAMMPS_LONGLONG_TO_LONG setting may be needed if your system or
 MPI version does not recognize "long long" data types.  In this case a
-- 
GitLab


From f1f525204ca43f88f12252a3801ded9bd300ee46 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 20 Jan 2015 23:48:27 +0000
Subject: [PATCH 132/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12981
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index eb88ae8138..da038140eb 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "20 Jan 2015"
+#define LAMMPS_VERSION "21 Jan 2015"
-- 
GitLab


From 5b0ba7980c016a4fe23312b1ba169b5f613ab790 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 20 Jan 2015 23:48:30 +0000
Subject: [PATCH 133/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12982
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index 6d5c65e7f1..8a90820935 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="20 Jan 2015 version">
+<META NAME="docnumber" CONTENT="21 Jan 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>20 Jan 2015 version 
+<CENTER><H4>21 Jan 2015 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index 658e35cf20..4f3d9b08b8 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="20 Jan 2015 version">
+<META NAME="docnumber" CONTENT="21 Jan 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-20 Jan 2015 version :c,h4
+21 Jan 2015 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From 65f7c353e8baa3f5bdfe666a470bdc461c2f4e28 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 23 Jan 2015 00:21:34 +0000
Subject: [PATCH 134/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12984
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/fix_ave_spatial.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/fix_ave_spatial.cpp b/src/fix_ave_spatial.cpp
index 5369dc2fd2..1f0fda519a 100644
--- a/src/fix_ave_spatial.cpp
+++ b/src/fix_ave_spatial.cpp
@@ -1478,7 +1478,7 @@ void FixAveSpatial::atom2bin3d()
 
 /* ----------------------------------------------------------------------
    return I,J array value
-   if I exceeds current bins, return 0.0 instead of generating an error
+   if I exceeds current nbins, return 0.0 instead of generating an error
    column 1,2,3 = bin coords, next column = count, remaining columns = Nvalues
 ------------------------------------------------------------------------- */
 
-- 
GitLab


From 3d19d66333204dc3b359e017b8fd66f35cac1e4e Mon Sep 17 00:00:00 2001
From: pscrozi <pscrozi@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 23 Jan 2015 17:24:00 +0000
Subject: [PATCH 135/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12985
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/fix_gcmc.html | 101 ++++++++++++++++++++++++++++++----------------
 doc/fix_gcmc.txt  | 101 ++++++++++++++++++++++++++++++----------------
 2 files changed, 132 insertions(+), 70 deletions(-)

diff --git a/doc/fix_gcmc.html b/doc/fix_gcmc.html
index a07c3987ac..39b18c10be 100644
--- a/doc/fix_gcmc.html
+++ b/doc/fix_gcmc.html
@@ -37,7 +37,7 @@
 
 <LI>zero or more keyword/value pairs may be appended to args 
 
-<LI>keyword = <I>mol</I>, <I>region</I>, <I>maxangle</I>, <I>pressure</I>, or <I>fugacity_coeff</I> 
+<LI>keyword = <I>mol</I>, <I>region</I>, <I>maxangle</I>, <I>pressure</I>, <I>fugacity_coeff</I>, <I>full_energy</I>, or <I>charge</I> 
 
 <PRE>  <I>mol</I> value = template-ID
     template-ID = ID of molecule template specified in a separate <A HREF = "molecule.html">molecule</A> command
@@ -48,23 +48,25 @@
   <I>maxangle</I> value = maximum molecular rotation angle (degrees) 
   <I>pressure</I> value = pressue of the gas reservoir (pressure units)
   <I>fugacity_coeff</I> value = fugacity coefficient of the gas reservoir (unitless) 
+  <I>full_energy</I> = compute the entire system energy when performing MC moves
+  <I>charge</I> value = charge of inserted atoms (charge units) 
 </PRE>
 
 </UL>
 <P><B>Examples:</B>
 </P>
 <PRE>fix 2 gas gcmc 10 1000 1000 2 29494 298.0 -0.5 0.01
-fix 3 water gcmc 10 100 100 0 3456543 3.0 -2.5 0.1 mol my_one_water maxangle 180
+fix 3 water gcmc 10 100 100 0 3456543 3.0 -2.5 0.1 mol my_one_water maxangle 180 full_energy
 fix 4 my_gas gcmc 1 10 10 1 123456543 300.0 -12.5 1.0 region disk 
 </PRE>
 <P><B>Description:</B>
 </P>
 <P>This fix performs grand canonical Monte Carlo (GCMC) exchanges of
-atoms or molecules of the given type with an imaginary ideal gas
-reservoir at the specified T and chemical potential (mu) as discussed
-in <A HREF = "#Frenkel">(Frenkel)</A>. If used with the <A HREF = "fix_nh.html">fix nvt</A>
-command, simulations in the grand canonical enemble (muVT, constant
-chemical potential, constant volume, and constant temperature) can be
+atoms or molecules of the given type with an imaginary ideal gas reservoir at
+the specified T and chemical potential (mu) as discussed in
+<A HREF = "#Frenkel">(Frenkel)</A>. If used with the <A HREF = "fix_nh.html">fix nvt</A> command,
+simulations in the grand canonical ensemble (muVT, constant chemical
+potential, constant volume, and constant temperature) can be
 performed.  Specific uses include computing isotherms in microporous
 materials, or computing vapor-liquid coexistence curves.
 </P>
@@ -103,16 +105,16 @@ smaller-than-usual timestep size may be needed when running such a
 hybrid simulation, especially if the inserted molecules are not well
 equilibrated.
 </P>
-<P>This command may optionally use the <I>region</I> keyword to define an
-exchange and move volume.  The specified region must have been
-previously defined with a <A HREF = "region.html">region</A> command.  It must be
-defined with side = <I>in</I>.  Insertion attempts occur only within the
-specified region. Move and deletion attempt candidates are selected
-from gas atoms or molecules within the region. If no candidate can be
-found within the specified region after randomly selecting candidates
-1000 times, the move or deletion attempt is considered a
-failure. Moves must start within the specified region, but may move
-the atom or molecule slightly outside of the region.
+<P>This command may optionally use the <I>region</I> keyword to define an 
+exchange and move volume.  The specified region must have been 
+previously defined with a <A HREF = "region.html">region</A> command.  It must be 
+defined with side = <I>in</I>.  Insertion attempts occur only within the 
+specified region. Move and deletion attempt candidates are selected 
+from gas atoms or molecules within the region. If no candidate can be 
+found within the specified region after randomly selecting candidates 
+1000 times, the move or deletion attempt is considered a failure. Moves 
+must start and end with the atom or molecule center-of-mass within the
+specified region. Moves are not otherwise attempted.
 </P>
 <P>If used with <A HREF = "fix_nvt.html">fix_nvt</A>, the temperature of the imaginary
 reservoir, T, should be set to be equivalent to the target temperature
@@ -160,7 +162,10 @@ the angle in degrees. The specified angle will apply to all three
 Euler angles used internally to define the rotation matrix for
 molecular rotations. The max angle can be set to zero, but rotations
 will be pointless. Note that the default is ten degrees for each 
-Euler angle.
+Euler angle. Also note that fix GCMC does not do configurational bias 
+MC. In other words, while inserted molecules have different rotations, 
+they all have the same molecular configuration, which was specified 
+in the molecule command input.
 </P>
 <P>For atomic gasses, inserted atoms have the specified atom type, but
 deleted atoms are any atoms that have been inserted or that belong 
@@ -176,6 +181,42 @@ keyword, in which case the user-specified chemical potential is
 ignored. For non-ideal gas reservoirs, the user may also specify the 
 fugacity coefficient using the <I>fugacity_coeff</I> keyword.
 </P>
+<P>The <I>full_energy</I> option means that fix GCMC will compute the total
+potential energy of the entire simulated system. The total system
+energy before and after the proposed GCMC move is then used in the
+Metropolis criterion to determine whether or not to accept the 
+proposed GCMC move. By default, this option is off, in which case
+only partial energies are computed to determine the difference in
+energy that would be caused by the proposed GCMC move.
+</P>
+<P>The <I>full_energy</I> option is needed for systems with complicated
+potential energy calculations, including the following:
+</P>
+<UL><LI>  long-range electrostatics (kspace)
+<LI>  many body pair styles
+<LI>  hybrid pair styles
+<LI>  eam pair styles
+<LI>  triclinic systems 
+<LI>  need to include potential energy contributions from other fixes 
+</UL>
+<P>Some fixes have an associated potential energy. Examples of such fixes
+include: <A HREF = "fix_efield.html">efield</A>, <A HREF = "fix_gravity.html">gravity</A>, 
+<A HREF = "fix_addforce.html">addforce</A>, <A HREF = "fix_langevin.html">langevin</A>, 
+<A HREF = "fix_restrain.html">restrain</A>, <A HREF = "fix_temp_berendsen.html">temp/berendsen</A>, 
+<A HREF = "fix_temp_rescale.html">temp/rescale</A>, and <A HREF = "fix_wall.html">wall fixes</A>. 
+For that energy to be included in the total potential energy of the 
+system (the quantity used when performing GCMC moves),
+you MUST enable the <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option for
+that fix.  The doc pages for individual <A HREF = "fix.html">fix</A> commands
+specify if this should be done.
+</P>
+<P>Use the <I>charge</I> option to insert atoms with a user-specified point 
+charge. Note that doing so will cause the system to become non-neutral. 
+LAMMPS issues a warning when using long-range electrostatics (kspace) 
+with non-neutral systems. See the 
+<A HREF = "compute_group_group.html">compute_group_group</A> documentation for more 
+details about simulating non-neutral systems with kspace on.
+</P>
 <P>Use of this fix typically will cause the number of atoms to fluctuate,
 therefore, you will want to use the
 <A HREF = "compute_modify.html">compute_modify</A> command to insure that the
@@ -192,7 +233,7 @@ mass = 39.948 amu.
 </P>
 <P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
 </P>
-<P>This fix writes the state of the deposition to <A HREF = "restart.html">binary restart
+<P>This fix writes the state of the fix to <A HREF = "restart.html">binary restart
 files</A>.  This includes information about the random
 number generator seed, the next timestep for MC exchanges, etc.  See
 the <A HREF = "read_restart.html">read_restart</A> command for info on how to
@@ -202,9 +243,9 @@ the operation of the fix continues in an uninterrupted fashion.
 <P>None of the <A HREF = "fix_modify.html">fix_modify</A> options are relevant to this
 fix.
 </P>
-<P>This fix computes a global vector of length 6, which can be accessed
+<P>This fix computes a global vector of length 8, which can be accessed
 by various <A HREF = "Section_howto.html#howto_15">output commands</A>.  The vector
-values are the following global cummulative quantities:
+values are the following global cumulative quantities:
 </P>
 <UL><LI>1 = displacement attempts
 <LI>2 = displacement successes
@@ -230,19 +271,8 @@ LAMMPS</A> section for more info.
 <P>Do not set "neigh_modify once yes" or else this fix will never be
 called.  Reneighboring is required.
 </P>
-<P>Only pairwise interactions, as defined by the
-<A HREF = "pair_style.html">pair_style</A> command, are included in this
-calculation.  Long-range interactions due to a
-<A HREF = "kspace_style.html">kspace_style</A> command are not included.  Not all
-pair potentials can be evaluated in a pairwise mode as required by
-this fix.  For example, 3-body potentials, such as
-<A HREF = "pair_tersoff.html">Tersoff</A> and <A HREF = "pair_sw.html">Stillinger-Weber</A> cannot
-be used.  <A HREF = "pair_eam.html">EAM</A> potentials for metals only include the
-pair potential portion of the EAM interaction, not the embedding term.
-</P>
 <P>Can be run in parallel, but aspects of the GCMC part will not scale 
-well in parallel. Only usable for 3D simulations with orthogonal 
-simulation cells.
+well in parallel. Only usable for 3D simulations.
 </P>
 <P>Note that very lengthy simulations involving insertions/deletions of
 billions of gas molecules may run out of atom or molecule IDs and
@@ -259,13 +289,14 @@ referenced by the user for each subsequent fix gcmc command.
 </P>
 <P><B>Related commands:</B>
 </P>
-<P><A HREF = "fix_nvt.html">fix_nvt</A>, <A HREF = "neighbor.html">neighbor</A>, 
+<P><A HREF = "fix_atom_swap.html">fix_atom_swap</A>,
+<A HREF = "fix_nvt.html">fix_nvt</A>, <A HREF = "neighbor.html">neighbor</A>, 
 <A HREF = "fix_deposit.html">fix_deposit</A>, <A HREF = "fix_evaporate.html">fix_evaporate</A>,
 <A HREF = "delete_atoms.html">delete_atoms</A>
 </P>
 <P><B>Default:</B>
 </P>
-<P>The option defaults are mol = no, maxangle = 10.
+<P>The option defaults are mol = no, maxangle = 10, full_energy = no.
 </P>
 <HR>
 
diff --git a/doc/fix_gcmc.txt b/doc/fix_gcmc.txt
index 48d23d9943..7b21f3b10a 100644
--- a/doc/fix_gcmc.txt
+++ b/doc/fix_gcmc.txt
@@ -23,7 +23,7 @@ T = temperature of the ideal gas reservoir (temperature units) :l
 mu = chemical potential of the ideal gas reservoir (energy units) :l
 displace = maximum Monte Carlo displacement distance (length units) :l
 zero or more keyword/value pairs may be appended to args :l
-keyword = {mol}, {region}, {maxangle}, {pressure}, or {fugacity_coeff} :l
+keyword = {mol}, {region}, {maxangle}, {pressure}, {fugacity_coeff}, {full_energy}, or {charge} :l
   {mol} value = template-ID
     template-ID = ID of molecule template specified in a separate "molecule"_molecule.html command
   {shake} value = fix-ID
@@ -32,23 +32,25 @@ keyword = {mol}, {region}, {maxangle}, {pressure}, or {fugacity_coeff} :l
     region-ID = ID of region to use as an exchange/move volume 
   {maxangle} value = maximum molecular rotation angle (degrees) 
   {pressure} value = pressue of the gas reservoir (pressure units)
-  {fugacity_coeff} value = fugacity coefficient of the gas reservoir (unitless) :pre
+  {fugacity_coeff} value = fugacity coefficient of the gas reservoir (unitless) 
+  {full_energy} = compute the entire system energy when performing MC moves
+  {charge} value = charge of inserted atoms (charge units) :pre
 :ule
 
 [Examples:]
 
 fix 2 gas gcmc 10 1000 1000 2 29494 298.0 -0.5 0.01
-fix 3 water gcmc 10 100 100 0 3456543 3.0 -2.5 0.1 mol my_one_water maxangle 180
+fix 3 water gcmc 10 100 100 0 3456543 3.0 -2.5 0.1 mol my_one_water maxangle 180 full_energy
 fix 4 my_gas gcmc 1 10 10 1 123456543 300.0 -12.5 1.0 region disk :pre
 
 [Description:]
 
 This fix performs grand canonical Monte Carlo (GCMC) exchanges of
-atoms or molecules of the given type with an imaginary ideal gas
-reservoir at the specified T and chemical potential (mu) as discussed
-in "(Frenkel)"_#Frenkel. If used with the "fix nvt"_fix_nh.html
-command, simulations in the grand canonical enemble (muVT, constant
-chemical potential, constant volume, and constant temperature) can be
+atoms or molecules of the given type with an imaginary ideal gas reservoir at
+the specified T and chemical potential (mu) as discussed in
+"(Frenkel)"_#Frenkel. If used with the "fix nvt"_fix_nh.html command,
+simulations in the grand canonical ensemble (muVT, constant chemical
+potential, constant volume, and constant temperature) can be
 performed.  Specific uses include computing isotherms in microporous
 materials, or computing vapor-liquid coexistence curves.
 
@@ -87,16 +89,16 @@ smaller-than-usual timestep size may be needed when running such a
 hybrid simulation, especially if the inserted molecules are not well
 equilibrated.
 
-This command may optionally use the {region} keyword to define an
-exchange and move volume.  The specified region must have been
-previously defined with a "region"_region.html command.  It must be
-defined with side = {in}.  Insertion attempts occur only within the
-specified region. Move and deletion attempt candidates are selected
-from gas atoms or molecules within the region. If no candidate can be
-found within the specified region after randomly selecting candidates
-1000 times, the move or deletion attempt is considered a
-failure. Moves must start within the specified region, but may move
-the atom or molecule slightly outside of the region.
+This command may optionally use the {region} keyword to define an 
+exchange and move volume.  The specified region must have been 
+previously defined with a "region"_region.html command.  It must be 
+defined with side = {in}.  Insertion attempts occur only within the 
+specified region. Move and deletion attempt candidates are selected 
+from gas atoms or molecules within the region. If no candidate can be 
+found within the specified region after randomly selecting candidates 
+1000 times, the move or deletion attempt is considered a failure. Moves 
+must start and end with the atom or molecule center-of-mass within the
+specified region. Moves are not otherwise attempted.
 
 If used with "fix_nvt"_fix_nvt.html, the temperature of the imaginary
 reservoir, T, should be set to be equivalent to the target temperature
@@ -144,7 +146,10 @@ the angle in degrees. The specified angle will apply to all three
 Euler angles used internally to define the rotation matrix for
 molecular rotations. The max angle can be set to zero, but rotations
 will be pointless. Note that the default is ten degrees for each 
-Euler angle.
+Euler angle. Also note that fix GCMC does not do configurational bias 
+MC. In other words, while inserted molecules have different rotations, 
+they all have the same molecular configuration, which was specified 
+in the molecule command input.
 
 For atomic gasses, inserted atoms have the specified atom type, but
 deleted atoms are any atoms that have been inserted or that belong 
@@ -160,6 +165,42 @@ keyword, in which case the user-specified chemical potential is
 ignored. For non-ideal gas reservoirs, the user may also specify the 
 fugacity coefficient using the {fugacity_coeff} keyword.
 
+The {full_energy} option means that fix GCMC will compute the total
+potential energy of the entire simulated system. The total system
+energy before and after the proposed GCMC move is then used in the
+Metropolis criterion to determine whether or not to accept the 
+proposed GCMC move. By default, this option is off, in which case
+only partial energies are computed to determine the difference in
+energy that would be caused by the proposed GCMC move.
+
+The {full_energy} option is needed for systems with complicated
+potential energy calculations, including the following:
+
+  long-range electrostatics (kspace)
+  many body pair styles
+  hybrid pair styles
+  eam pair styles
+  triclinic systems 
+  need to include potential energy contributions from other fixes :ul
+
+Some fixes have an associated potential energy. Examples of such fixes
+include: "efield"_fix_efield.html, "gravity"_fix_gravity.html, 
+"addforce"_fix_addforce.html, "langevin"_fix_langevin.html, 
+"restrain"_fix_restrain.html, "temp/berendsen"_fix_temp_berendsen.html, 
+"temp/rescale"_fix_temp_rescale.html, and "wall fixes"_fix_wall.html. 
+For that energy to be included in the total potential energy of the 
+system (the quantity used when performing GCMC moves),
+you MUST enable the "fix_modify"_fix_modify.html {energy} option for
+that fix.  The doc pages for individual "fix"_fix.html commands
+specify if this should be done.
+
+Use the {charge} option to insert atoms with a user-specified point 
+charge. Note that doing so will cause the system to become non-neutral. 
+LAMMPS issues a warning when using long-range electrostatics (kspace) 
+with non-neutral systems. See the 
+"compute_group_group"_compute_group_group.html documentation for more 
+details about simulating non-neutral systems with kspace on.
+
 Use of this fix typically will cause the number of atoms to fluctuate,
 therefore, you will want to use the
 "compute_modify"_compute_modify.html command to insure that the
@@ -176,7 +217,7 @@ mass = 39.948 amu.
 
 [Restart, fix_modify, output, run start/stop, minimize info:]
 
-This fix writes the state of the deposition to "binary restart
+This fix writes the state of the fix to "binary restart
 files"_restart.html.  This includes information about the random
 number generator seed, the next timestep for MC exchanges, etc.  See
 the "read_restart"_read_restart.html command for info on how to
@@ -186,9 +227,9 @@ the operation of the fix continues in an uninterrupted fashion.
 None of the "fix_modify"_fix_modify.html options are relevant to this
 fix.
 
-This fix computes a global vector of length 6, which can be accessed
+This fix computes a global vector of length 8, which can be accessed
 by various "output commands"_Section_howto.html#howto_15.  The vector
-values are the following global cummulative quantities:
+values are the following global cumulative quantities:
 
 1 = displacement attempts
 2 = displacement successes
@@ -214,19 +255,8 @@ LAMMPS"_Section_start.html#start_3 section for more info.
 Do not set "neigh_modify once yes" or else this fix will never be
 called.  Reneighboring is required.
 
-Only pairwise interactions, as defined by the
-"pair_style"_pair_style.html command, are included in this
-calculation.  Long-range interactions due to a
-"kspace_style"_kspace_style.html command are not included.  Not all
-pair potentials can be evaluated in a pairwise mode as required by
-this fix.  For example, 3-body potentials, such as
-"Tersoff"_pair_tersoff.html and "Stillinger-Weber"_pair_sw.html cannot
-be used.  "EAM"_pair_eam.html potentials for metals only include the
-pair potential portion of the EAM interaction, not the embedding term.
-
 Can be run in parallel, but aspects of the GCMC part will not scale 
-well in parallel. Only usable for 3D simulations with orthogonal 
-simulation cells.
+well in parallel. Only usable for 3D simulations.
 
 Note that very lengthy simulations involving insertions/deletions of
 billions of gas molecules may run out of atom or molecule IDs and
@@ -243,13 +273,14 @@ referenced by the user for each subsequent fix gcmc command.
 
 [Related commands:]
 
+"fix_atom_swap"_fix_atom_swap.html,
 "fix_nvt"_fix_nvt.html, "neighbor"_neighbor.html, 
 "fix_deposit"_fix_deposit.html, "fix_evaporate"_fix_evaporate.html,
 "delete_atoms"_delete_atoms.html
 
 [Default:]
 
-The option defaults are mol = no, maxangle = 10.
+The option defaults are mol = no, maxangle = 10, full_energy = no.
 
 :line
 
-- 
GitLab


From 05a0275791d304d45f84bd5331dbfe12b7cb16b5 Mon Sep 17 00:00:00 2001
From: pscrozi <pscrozi@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 23 Jan 2015 17:28:13 +0000
Subject: [PATCH 136/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12986
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MC/fix_gcmc.cpp | 1073 +++++++++++++++++++++++++++++++++++++------
 src/MC/fix_gcmc.h   |   35 +-
 2 files changed, 945 insertions(+), 163 deletions(-)

diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp
index 8f7329ef71..f68430337e 100644
--- a/src/MC/fix_gcmc.cpp
+++ b/src/MC/fix_gcmc.cpp
@@ -27,15 +27,25 @@
 #include "modify.h"
 #include "fix.h"
 #include "comm.h"
+#include "compute.h"
 #include "group.h"
 #include "domain.h"
 #include "region.h"
 #include "random_park.h"
 #include "force.h"
 #include "pair.h"
+#include "bond.h"
+#include "angle.h"
+#include "dihedral.h"
+#include "improper.h"
+#include "kspace.h"
+#include "math_extra.h"
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
+#include "thermo.h"
+#include "output.h"
+#include "neighbor.h"
 #include <iostream>
 
 using namespace std;
@@ -55,6 +65,8 @@ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) :
   if (atom->molecular == 2) 
     error->all(FLERR,"Fix gcmc does not (yet) work with atom_style template");
 
+  dynamic_group_allow = 1;
+    
   vector_flag = 1;
   size_vector = 8;
   global_freq = 1;
@@ -84,18 +96,6 @@ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) :
 
   options(narg-11,&arg[11]);
 
-  // only one GCMC fix may handle a molecule
-  if (mode == MOLECULE) {
-    for (int i = 0; i < modify->nfix; i++) {
-      if (modify->fix[i] == this) continue;
-      if (strcmp(modify->fix[i]->style,"gcmc") == 0) {
-         FixGCMC *f = (FixGCMC *) modify->fix[i];
-         if (f->mode == MOLECULE)
-            error->all(FLERR,"Only one fix gcmc with 'molecule yes' allowed");
-      }
-    }
-  }
-
   // random number generator, same for all procs
 
   random_equal = new RanPark(lmp,seed);
@@ -153,8 +153,7 @@ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) :
       error->all(FLERR,"Fix gcmc molecule must have coordinates");
     if (onemols[imol]->typeflag == 0)
       error->all(FLERR,"Fix gcmc molecule must have atom types");
-    if (ngcmc_type+onemols[imol]->ntypes <= 0 || 
-        ngcmc_type+onemols[imol]->ntypes > atom->ntypes)
+    if (ngcmc_type+onemols[imol]->ntypes <= 0 || ngcmc_type+onemols[imol]->ntypes > atom->ntypes)
       error->all(FLERR,"Invalid atom type in fix gcmc mol command");
 
     if (atom->molecular == 2 && onemols != atom->avec->onemols)
@@ -214,13 +213,19 @@ void FixGCMC::options(int narg, char **arg)
   iregion = -1; 
   region_volume = 0;
   max_region_attempts = 1000; 
-  rotation_group = 0;
-  rotation_groupbit = 0;
-  rotation_inversegroupbit = 0;
+  molecule_group = 0;
+  molecule_group_bit = 0;
+  molecule_group_inversebit = 0;
+  exclusion_group = 0;
+  exclusion_group_bit = 0;
+  exclusion_group_inversebit = 0;
   pressure_flag = false;
   pressure = 0.0;
   fugacity_coeff = 1.0;
   shakeflag = 0;
+  charge = 0.0;
+  charge_flag = false;
+  full_flag = false;
   idshake = NULL;
   
   int iarg = 0;
@@ -261,6 +266,22 @@ void FixGCMC::options(int narg, char **arg)
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix gcmc command");
       fugacity_coeff = force->numeric(FLERR,arg[iarg+1]);
       iarg += 2;
+    } else if (strcmp(arg[iarg],"charge") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix gcmc command");
+      charge = force->numeric(FLERR,arg[iarg+1]);
+      charge_flag = true;
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"shake") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix gcmc command");
+      int n = strlen(arg[iarg+1]) + 1;
+      delete [] idshake;
+      idshake = new char[n];
+      strcpy(idshake,arg[iarg+1]);
+      shakeflag = 1;
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"full_energy") == 0) {
+      full_flag = true;
+      iarg += 1;
     } else error->all(FLERR,"Illegal fix gcmc command");
   }
 }
@@ -273,12 +294,20 @@ FixGCMC::~FixGCMC()
   delete random_equal;
   delete random_unequal;
 
-  // remove rotation group this fix defined
-  // only do it if the rotation group exists and group itself exists
+  // remove groups this fix defined
+  // only do it if the groups exists and group itself exists
 
-  if (rotation_group && (strcmp(group->names[0],"all") == 0)) {
+  if (molecule_group && (strcmp(group->names[0],"all") == 0)) {
     char **group_arg = new char*[2];
-    group_arg[0] = group->names[rotation_group];
+    group_arg[0] = group->names[molecule_group];
+    group_arg[1] = (char *) "delete";
+    group->assign(2,group_arg);
+    delete [] group_arg;
+  } 
+  
+  if (exclusion_group && (strcmp(group->names[0],"all") == 0)) {
+    char **group_arg = new char*[2];
+    group_arg[0] = group->names[exclusion_group];
     group_arg[1] = (char *) "delete";
     group->assign(2,group_arg);
     delete [] group_arg;
@@ -286,10 +315,10 @@ FixGCMC::~FixGCMC()
 
   memory->destroy(local_gas_list);
   memory->destroy(atom_coord);
-
-  delete [] idshake;
   memory->destroy(coords);
   memory->destroy(imageflags);
+  
+  delete [] idshake;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -304,7 +333,28 @@ int FixGCMC::setmask()
 /* ---------------------------------------------------------------------- */
 
 void FixGCMC::init()
-{
+{ 
+  // decide whether to switch to the full_energy option
+
+  if (!full_flag) {
+    if ((force->kspace) || 
+        (force->pair == NULL) ||
+        (force->pair->single_enable == 0) ||
+        (force->pair_match("hybrid",0)) ||
+        (force->pair_match("eam",0)) ||
+        (domain->triclinic == 1)) {
+      full_flag = true;
+      if (comm->me == 0) 
+        error->warning(FLERR,"fix gcmc using full_energy option");
+    }
+  }
+  
+  if (full_flag) {
+    char *id_pe = (char *) "thermo_pe";
+    int ipe = modify->find_compute(id_pe);
+    c_pe = modify->compute[ipe];
+  }
+
   int *type = atom->type;
 
   if (mode == ATOM) {
@@ -362,17 +412,42 @@ void FixGCMC::init()
       error->all(FLERR,"Fix gcmc and fix shake not using "
                  "same molecule template ID");
   }
-               
-  if (force->pair->single_enable == 0)
-    error->all(FLERR,"Fix gcmc incompatible with given pair_style");
 
   if (domain->dimension == 2)
     error->all(FLERR,"Cannot use fix gcmc in a 2d simulation");
 
-  if (domain->triclinic == 1)
-    error->all(FLERR,"Cannot use fix gcmc with a triclinic box");
+  // create a new group for interaction exclusions
 
-  // create a new group for rotation molecules
+  if (full_flag) {
+    char **group_arg = new char*[4];
+    // create unique group name for atoms to be excluded
+    int len = strlen(id) + 30;
+    group_arg[0] = new char[len];
+    sprintf(group_arg[0],"FixGCMC:gcmc_exclusion_group:%s",id);
+    group_arg[1] = (char *) "subtract";
+    group_arg[2] = (char *) "all";
+    group_arg[3] = (char *) "all";
+    group->assign(4,group_arg);
+    exclusion_group = group->find(group_arg[0]);
+    if (exclusion_group == -1) 
+      error->all(FLERR,"Could not find fix gcmc exclusion group ID");
+    exclusion_group_bit = group->bitmask[exclusion_group];
+    exclusion_group_inversebit = exclusion_group_bit ^ ~0;
+    
+    // neighbor list exclusion setup
+    // turn off interactions between group all and the exclusion group
+    
+    int narg = 4;  
+    char **arg = new char*[narg];;
+    arg[0] = (char *) "exclude";
+    arg[1] = (char *) "group";
+    arg[2] = group_arg[0];
+    arg[3] = (char *) "all";
+    neighbor->modify_params(narg,arg);
+    delete [] group_arg[0];
+  }
+    
+  // create a new group for temporary use with selected molecules
 
   if (mode == MOLECULE) {
     char **group_arg = new char*[3];
@@ -385,11 +460,11 @@ void FixGCMC::init()
     sprintf(digits,"%d",ngcmc_type);
     group_arg[2] = digits;
     group->assign(3,group_arg);
-    rotation_group = group->find(group_arg[0]);
-    if (rotation_group == -1) 
+    molecule_group = group->find(group_arg[0]);
+    if (molecule_group == -1) 
       error->all(FLERR,"Could not find fix gcmc rotation group ID");
-    rotation_groupbit = group->bitmask[rotation_group];
-    rotation_inversegroupbit = rotation_groupbit ^ ~0;
+    molecule_group_bit = group->bitmask[molecule_group];
+    molecule_group_inversebit = molecule_group_bit ^ ~0;
     delete [] group_arg[0];
   }
     
@@ -474,31 +549,65 @@ void FixGCMC::pre_exchange()
   comm->borders();
   update_gas_atoms_list();
 
-  if (mode == MOLECULE) {
-    for (int i = 0; i < ncycles; i++) {
-      int random_int_fraction =
-        static_cast<int>(random_equal->uniform()*ncycles) + 1;
-      if (random_int_fraction <= nmcmoves) {
-        if (random_equal->uniform() < 0.5) attempt_molecule_translation();
-        else attempt_molecule_rotation();
-      } else {
-        if (random_equal->uniform() < 0.5) attempt_molecule_deletion();
-        else attempt_molecule_insertion();
+  if (full_flag) {
+    energy_stored = energy_full();
+
+    if (mode == MOLECULE) {
+      for (int i = 0; i < ncycles; i++) {
+        int random_int_fraction =
+          static_cast<int>(random_equal->uniform()*ncycles) + 1;
+        if (random_int_fraction <= nmcmoves) {
+          if (random_equal->uniform() < 0.5) attempt_molecule_translation_full();
+          else attempt_molecule_rotation_full();
+        } else {
+          if (random_equal->uniform() < 0.5) attempt_molecule_deletion_full();
+          else attempt_molecule_insertion_full();
+        }
+      }
+    } else {
+      for (int i = 0; i < ncycles; i++) {
+        int random_int_fraction =
+          static_cast<int>(random_equal->uniform()*ncycles) + 1;
+        if (random_int_fraction <= nmcmoves) {
+          attempt_atomic_translation_full();
+        } else {
+          if (random_equal->uniform() < 0.5) attempt_atomic_deletion_full();
+          else attempt_atomic_insertion_full();
+        }
       }
     }
+    domain->pbc();
+    comm->exchange();
+    atom->nghost = 0;
+    comm->borders();
+    
   } else {
-    for (int i = 0; i < ncycles; i++) {
-      int random_int_fraction =
-        static_cast<int>(random_equal->uniform()*ncycles) + 1;
-      if (random_int_fraction <= nmcmoves) {
-        attempt_atomic_translation();
-      } else {
-        if (random_equal->uniform() < 0.5) attempt_atomic_deletion();
-        else attempt_atomic_insertion();
+    
+    if (mode == MOLECULE) {
+      for (int i = 0; i < ncycles; i++) {
+        int random_int_fraction =
+          static_cast<int>(random_equal->uniform()*ncycles) + 1;
+        if (random_int_fraction <= nmcmoves) {
+          if (random_equal->uniform() < 0.5) attempt_molecule_translation();
+          else attempt_molecule_rotation();
+        } else {
+          if (random_equal->uniform() < 0.5) attempt_molecule_deletion();
+          else attempt_molecule_insertion();
+        }
+      }
+    } else {
+      for (int i = 0; i < ncycles; i++) {
+        int random_int_fraction =
+          static_cast<int>(random_equal->uniform()*ncycles) + 1;
+        if (random_int_fraction <= nmcmoves) {
+          attempt_atomic_translation();
+        } else {
+          if (random_equal->uniform() < 0.5) attempt_atomic_deletion();
+          else attempt_atomic_insertion();
+        }
       }
     }
   }
-
   next_reneighbor = update->ntimestep + nevery;
 }
 
@@ -520,19 +629,33 @@ void FixGCMC::attempt_atomic_translation()
     double rsq = 1.1;
     double rx,ry,rz;
     rx = ry = rz = 0.0;
+    double coord[3];
     while (rsq > 1.0) {
       rx = 2*random_unequal->uniform() - 1.0;
       ry = 2*random_unequal->uniform() - 1.0;
       rz = 2*random_unequal->uniform() - 1.0;
       rsq = rx*rx + ry*ry + rz*rz;
-    }
-    double coord[3];
+    }    
     coord[0] = x[i][0] + displace*rx;
     coord[1] = x[i][1] + displace*ry;
     coord[2] = x[i][2] + displace*rz;
+    if (regionflag) {
+      while (domain->regions[iregion]->match(coord[0],coord[1],coord[2]) == 0) {
+        while (rsq > 1.0) {
+          rx = 2*random_unequal->uniform() - 1.0;
+          ry = 2*random_unequal->uniform() - 1.0;
+          rz = 2*random_unequal->uniform() - 1.0;
+          rsq = rx*rx + ry*ry + rz*rz;
+        }    
+        coord[0] = x[i][0] + displace*rx;
+        coord[1] = x[i][1] + displace*ry;
+        coord[2] = x[i][2] + displace*rz;
+      }
+    }
+
     double energy_after = energy(i,ngcmc_type,-1,coord);
     if (random_unequal->uniform() < 
-        exp(-beta*(energy_after - energy_before))) {
+        exp(beta*(energy_before - energy_after))) {
       x[i][0] = coord[0];
       x[i][1] = coord[1];
       x[i][2] = coord[2];
@@ -685,9 +808,41 @@ void FixGCMC::attempt_molecule_translation()
   com_displace[0] = displace*rx;
   com_displace[1] = displace*ry;
   com_displace[2] = displace*rz;
+  
+  int nlocal = atom->nlocal;
+  if (regionflag) {
+    int *mask = atom->mask;
+    for (int i = 0; i < nlocal; i++) {
+      if (atom->molecule[i] == translation_molecule) {
+        mask[i] |= molecule_group_bit;
+      } else {
+        mask[i] &= molecule_group_inversebit;
+      }
+    }
+    double com[3];
+    com[0] = com[1] = com[2] = 0.0;
+    group->xcm(molecule_group,gas_mass,com);
+    coord[0] = com[0] + displace*rx;
+    coord[1] = com[1] + displace*ry;
+    coord[2] = com[2] + displace*rz;
+    while (domain->regions[iregion]->match(coord[0],coord[1],coord[2]) == 0) {
+      while (rsq > 1.0) {
+        rx = 2*random_equal->uniform() - 1.0;
+        ry = 2*random_equal->uniform() - 1.0;
+        rz = 2*random_equal->uniform() - 1.0;
+        rsq = rx*rx + ry*ry + rz*rz;
+      }    
+      coord[0] = com[0] + displace*rx;
+      coord[1] = com[1] + displace*ry;
+      coord[2] = com[2] + displace*rz;
+    }
+    com_displace[0] = displace*rx;
+    com_displace[1] = displace*ry;
+    com_displace[2] = displace*rz;
+  }
 
   double energy_after = 0.0;
-  for (int i = 0; i < atom->nlocal; i++) {
+  for (int i = 0; i < nlocal; i++) {
     if (atom->molecule[i] == translation_molecule) {
       coord[0] = x[i][0] + com_displace[0];
       coord[1] = x[i][1] + com_displace[1];
@@ -700,8 +855,8 @@ void FixGCMC::attempt_molecule_translation()
   MPI_Allreduce(&energy_after,&energy_after_sum,1,MPI_DOUBLE,MPI_SUM,world);
 
   if (random_equal->uniform() < 
-      exp(-beta*(energy_after_sum - energy_before_sum))) {
-    for (int i = 0; i < atom->nlocal; i++) {
+      exp(beta*(energy_before_sum - energy_after_sum))) {
+    for (int i = 0; i < nlocal; i++) {
       if (atom->molecule[i] == translation_molecule) {
         x[i][0] += com_displace[0];
         x[i][1] += com_displace[1];
@@ -736,36 +891,41 @@ void FixGCMC::attempt_molecule_rotation()
   int *mask = atom->mask;
   for (int i = 0; i < nlocal; i++) {
     if (atom->molecule[i] == rotation_molecule) {
-      mask[i] |= rotation_groupbit;
+      mask[i] |= molecule_group_bit;
     } else {
-      mask[i] &= rotation_inversegroupbit;
+      mask[i] &= molecule_group_inversebit;
     }
   }
 
   double com[3];
   com[0] = com[1] = com[2] = 0.0;
-  group->xcm(rotation_group,gas_mass,com);
+  group->xcm(molecule_group,gas_mass,com);
 
-  double rot[9];
-  get_rotation_matrix(max_rotation_angle,&rot[0]);
+  double r[3],rotmat[3][3],quat[4];
+  r[0] = random_equal->uniform() - 0.5;
+  r[1] = random_equal->uniform() - 0.5;
+  r[2] = random_equal->uniform() - 0.5;
+
+  double theta = random_equal->uniform() * max_rotation_angle;
+  MathExtra::norm3(r);
+  MathExtra::axisangle_to_quat(r,theta,quat);
+  MathExtra::quat_to_mat(quat,rotmat);
 
   double **x = atom->x;
   imageint *image = atom->image;
   double energy_after = 0.0;
   int n = 0;
   for (int i = 0; i < nlocal; i++) {
-    if (mask[i] & rotation_groupbit) {
+    if (mask[i] & molecule_group_bit) {
       double xtmp[3];
       domain->unmap(x[i],image[i],xtmp);
       xtmp[0] -= com[0];
       xtmp[1] -= com[1];
       xtmp[2] -= com[2];
-      atom_coord[n][0] = 
-        rot[0]*xtmp[0] + rot[1]*xtmp[1] + rot[2]*xtmp[2] + com[0];
-      atom_coord[n][1] = 
-        rot[3]*xtmp[0] + rot[4]*xtmp[1] + rot[5]*xtmp[2] + com[1];
-      atom_coord[n][2] = 
-        rot[6]*xtmp[0] + rot[7]*xtmp[1] + rot[8]*xtmp[2] + com[2];
+      MathExtra::matvec(rotmat,xtmp,atom_coord[n]);    
+      atom_coord[n][0] += com[0];
+      atom_coord[n][1] += com[1];
+      atom_coord[n][2] += com[2];
       xtmp[0] = atom_coord[n][0];
       xtmp[1] = atom_coord[n][1];
       xtmp[2] = atom_coord[n][2];
@@ -779,10 +939,10 @@ void FixGCMC::attempt_molecule_rotation()
   MPI_Allreduce(&energy_after,&energy_after_sum,1,MPI_DOUBLE,MPI_SUM,world);
 
   if (random_equal->uniform() < 
-      exp(-beta*(energy_after_sum - energy_before_sum))) {
+      exp(beta*(energy_before_sum - energy_after_sum))) {
     int n = 0;
     for (int i = 0; i < nlocal; i++) {
-      if (mask[i] & rotation_groupbit) {
+      if (mask[i] & molecule_group_bit) {
         image[i] = imagetmp;
         x[i][0] = atom_coord[n][0];
         x[i][1] = atom_coord[n][1];
@@ -865,19 +1025,24 @@ void FixGCMC::attempt_molecule_insertion()
     com_coord[2] = zlo + random_equal->uniform() * (zhi-zlo);
   }
 
-  double rot[9];
-  get_rotation_matrix(MY_2PI,&rot[0]);
-  
+  double r[3],rotmat[3][3],quat[4];
+  r[0] = random_equal->uniform() - 0.5;
+  r[1] = random_equal->uniform() - 0.5;
+  r[2] = random_equal->uniform() - 0.5;
+
+  double theta = random_equal->uniform() * MY_2PI;
+  MathExtra::norm3(r);
+  MathExtra::axisangle_to_quat(r,theta,quat);
+  MathExtra::quat_to_mat(quat,rotmat);
+    
   double insertion_energy = 0.0;
   bool procflag[natoms_per_molecule];
 
   for (int i = 0; i < natoms_per_molecule; i++) {
-    atom_coord[i][0] = rot[0]*onemols[imol]->x[i][0] + 
-      rot[1]*onemols[imol]->x[i][1] + rot[2]*onemols[imol]->x[i][2] + com_coord[0];
-    atom_coord[i][1] = rot[3]*onemols[imol]->x[i][0] + 
-      rot[4]*onemols[imol]->x[i][1] + rot[5]*onemols[imol]->x[i][2] + com_coord[1];
-    atom_coord[i][2] = rot[6]*onemols[imol]->x[i][0] + 
-      rot[7]*onemols[imol]->x[i][1] + rot[8]*onemols[imol]->x[i][2] + com_coord[2];
+    MathExtra::matvec(rotmat,onemols[imol]->x[i],atom_coord[i]);
+    atom_coord[i][0] += com_coord[0];
+    atom_coord[i][1] += com_coord[1];
+    atom_coord[i][2] += com_coord[2];
 
     double xtmp[3];
     xtmp[0] = atom_coord[i][0];
@@ -899,7 +1064,7 @@ void FixGCMC::attempt_molecule_insertion()
                 MPI_DOUBLE,MPI_SUM,world);
 
   if (random_equal->uniform() < zz*volume*natoms_per_molecule*
-      exp(-beta*insertion_energy_sum)/(ngas+1)) {  
+      exp(-beta*insertion_energy_sum)/(ngas + natoms_per_molecule)) {  
 
     tagint maxmol = 0;
     for (int i = 0; i < atom->nlocal; i++) maxmol = MAX(maxmol,atom->molecule[i]);
@@ -919,6 +1084,11 @@ void FixGCMC::attempt_molecule_insertion()
 
     int nlocalprev = atom->nlocal;
     
+    double vnew[3];
+    vnew[0] = random_unequal->gaussian()*sigma;
+    vnew[1] = random_unequal->gaussian()*sigma;
+    vnew[2] = random_unequal->gaussian()*sigma;
+    
     for (int i = 0; i < natoms_per_molecule; i++) {
       if (procflag[i]) {
         atom->avec->create_atom(ngcmc_type+onemols[imol]->type[i],atom_coord[i]);
@@ -930,9 +1100,9 @@ void FixGCMC::attempt_molecule_insertion()
         if (maxtag_all+i+1 >= MAXTAGINT)
           error->all(FLERR,"Fix gcmc ran out of available atom IDs");
         atom->tag[m] = maxtag_all + i + 1;
-        atom->v[m][0] = random_unequal->gaussian()*sigma;
-        atom->v[m][1] = random_unequal->gaussian()*sigma;
-        atom->v[m][2] = random_unequal->gaussian()*sigma;
+        atom->v[m][0] = vnew[0];
+        atom->v[m][1] = vnew[1];
+        atom->v[m][2] = vnew[2];
         
         atom->add_molecule_atom(onemols[imol],i,m,maxtag_all);
         for (int j = 0; j < nfix; j++)
@@ -942,7 +1112,7 @@ void FixGCMC::attempt_molecule_insertion()
     }
 
     if (shakeflag) 
-      fixshake->set_molecule(nlocalprev,maxtag_all,imol,NULL,NULL,NULL);
+      fixshake->set_molecule(nlocalprev,maxtag_all,imol,com_coord,vnew,quat);
 
     atom->natoms += natoms_per_molecule;
     if (atom->natoms < 0 || atom->natoms > MAXBIGINT)
@@ -951,7 +1121,7 @@ void FixGCMC::attempt_molecule_insertion()
     atom->nangles += onemols[imol]->nangles;
     atom->ndihedrals += onemols[imol]->ndihedrals;
     atom->nimpropers += onemols[imol]->nimpropers;
-    atom->map_init();
+    if (atom->map_style) atom->map_init();
     atom->nghost = 0;
     comm->borders();
     update_gas_atoms_list();
@@ -999,6 +1169,621 @@ double FixGCMC::energy(int i, int itype, tagint imolecule, double *coord)
   return total_energy;
 }
 
+/* ----------------------------------------------------------------------
+   compute the energy of the given gas molecule in its current position 
+   sum across all procs that own atoms of the given molecule
+------------------------------------------------------------------------- */
+
+double FixGCMC::molecule_energy(tagint gas_molecule_id)
+{
+  double mol_energy = 0.0;
+  for (int i = 0; i < atom->nlocal; i++)
+    if (atom->molecule[i] == gas_molecule_id) {
+      mol_energy += energy(i,atom->type[i],gas_molecule_id,atom->x[i]);
+    }
+
+  double mol_energy_sum = 0.0;
+  MPI_Allreduce(&mol_energy,&mol_energy_sum,1,MPI_DOUBLE,MPI_SUM,world);
+  
+  return mol_energy_sum;
+}
+
+/* ----------------------------------------------------------------------
+------------------------------------------------------------------------- */
+
+void FixGCMC::attempt_atomic_translation_full()
+{
+  ntranslation_attempts += 1.0;
+  
+  if (ngas == 0) return;
+
+  double energy_before = energy_stored;
+  
+  int i = pick_random_gas_atom();
+
+  double **x = atom->x;
+  double xtmp[3];
+    
+  if (i >= 0) {
+  
+    double rsq = 1.1;
+    double rx,ry,rz;
+    rx = ry = rz = 0.0;
+    double coord[3];
+    while (rsq > 1.0) {
+      rx = 2*random_unequal->uniform() - 1.0;
+      ry = 2*random_unequal->uniform() - 1.0;
+      rz = 2*random_unequal->uniform() - 1.0;
+      rsq = rx*rx + ry*ry + rz*rz;
+    }    
+    coord[0] = x[i][0] + displace*rx;
+    coord[1] = x[i][1] + displace*ry;
+    coord[2] = x[i][2] + displace*rz;
+    if (regionflag) {
+      while (domain->regions[iregion]->match(coord[0],coord[1],coord[2]) == 0) {
+        while (rsq > 1.0) {
+          rx = 2*random_unequal->uniform() - 1.0;
+          ry = 2*random_unequal->uniform() - 1.0;
+          rz = 2*random_unequal->uniform() - 1.0;
+          rsq = rx*rx + ry*ry + rz*rz;
+        }    
+        coord[0] = x[i][0] + displace*rx;
+        coord[1] = x[i][1] + displace*ry;
+        coord[2] = x[i][2] + displace*rz;
+      }
+    }
+    xtmp[0] = x[i][0];
+    xtmp[1] = x[i][1];
+    xtmp[2] = x[i][2];
+    x[i][0] = coord[0];
+    x[i][1] = coord[1];
+    x[i][2] = coord[2];
+  }
+  
+  double energy_after = energy_full();
+  
+  if (random_equal->uniform() < 
+      exp(beta*(energy_before - energy_after))) {
+    energy_stored = energy_after;
+    ntranslation_successes += 1.0;
+  } else {
+    if (i >= 0) {
+      x[i][0] = xtmp[0];
+      x[i][1] = xtmp[1];
+      x[i][2] = xtmp[2];
+    }
+    energy_stored = energy_before;
+  } 
+  update_gas_atoms_list();
+}
+
+/* ----------------------------------------------------------------------
+------------------------------------------------------------------------- */
+
+void FixGCMC::attempt_atomic_deletion_full()
+{
+  double q_tmp;
+  
+  ndeletion_attempts += 1.0;
+
+  if (ngas == 0) return;
+  
+  double energy_before = energy_stored;
+
+  int i = pick_random_gas_atom();
+
+  if (i >= 0) {
+    atom->mask[i] |= exclusion_group_bit;
+    if (atom->q_flag) {
+      q_tmp = atom->q[i];
+      atom->q[i] = 0.0;
+    }
+  }
+  double energy_after = energy_full();
+
+  if (random_equal->uniform() < 
+      ngas*exp(beta*(energy_before - energy_after))/(zz*volume)) {
+    if (i >= 0) {
+      atom->avec->copy(atom->nlocal-1,i,1);
+      atom->nlocal--;  
+    }
+    atom->natoms--;
+    if (atom->map_style) atom->map_init();    
+    ndeletion_successes += 1.0;   
+    energy_stored = energy_after;    
+  } else {
+    if (i >= 0) {
+      atom->mask[i] &= exclusion_group_inversebit;
+      if (atom->q_flag) atom->q[i] = q_tmp;
+    }
+    energy_stored = energy_before;
+  }
+  update_gas_atoms_list();
+}
+
+/* ----------------------------------------------------------------------
+------------------------------------------------------------------------- */
+
+void FixGCMC::attempt_atomic_insertion_full()
+{
+  ninsertion_attempts += 1.0;
+
+  double energy_before = energy_stored;
+  
+  double coord[3];
+  if (regionflag) {
+    int region_attempt = 0;
+    coord[0] = region_xlo + random_equal->uniform() * (region_xhi-region_xlo);
+    coord[1] = region_ylo + random_equal->uniform() * (region_yhi-region_ylo);
+    coord[2] = region_zlo + random_equal->uniform() * (region_zhi-region_zlo);
+    while (domain->regions[iregion]->match(coord[0],coord[1],coord[2]) == 0) {
+      coord[0] = region_xlo + random_equal->uniform() * (region_xhi-region_xlo);
+      coord[1] = region_ylo + random_equal->uniform() * (region_yhi-region_ylo);
+      coord[2] = region_zlo + random_equal->uniform() * (region_zhi-region_zlo);
+      region_attempt++;
+      if (region_attempt >= max_region_attempts) return;
+    }
+  } else {
+    coord[0] = xlo + random_equal->uniform() * (xhi-xlo);
+    coord[1] = ylo + random_equal->uniform() * (yhi-ylo);
+    coord[2] = zlo + random_equal->uniform() * (zhi-zlo);
+  }
+  
+  int proc_flag = 0;
+  if (coord[0] >= sublo[0] && coord[0] < subhi[0] &&
+      coord[1] >= sublo[1] && coord[1] < subhi[1] &&
+      coord[2] >= sublo[2] && coord[2] < subhi[2]) {
+    proc_flag = 1;
+    atom->avec->create_atom(ngcmc_type,coord);
+    int m = atom->nlocal - 1;
+    atom->mask[m] = 1 | groupbit;
+    atom->v[m][0] = random_unequal->gaussian()*sigma;
+    atom->v[m][1] = random_unequal->gaussian()*sigma;
+    atom->v[m][2] = random_unequal->gaussian()*sigma;
+    if (charge_flag) atom->q[m] = charge;
+    
+    int nfix = modify->nfix;
+    Fix **fix = modify->fix;
+    for (int j = 0; j < nfix; j++)
+      if (fix[j]->create_attribute) fix[j]->set_arrays(m);
+  }
+
+  atom->natoms++;
+  if (atom->tag_enable) {
+    atom->tag_extend();
+    if (atom->map_style) atom->map_init();
+  }
+  atom->nghost = 0;
+  comm->borders();
+    
+  double energy_after = energy_full();
+  
+  if (random_equal->uniform() <
+      zz*volume*exp(beta*(energy_before - energy_after))/(ngas+1)) {
+
+    ninsertion_successes += 1.0;
+    energy_stored = energy_after;
+  } else {
+    atom->natoms--;
+    if (proc_flag) atom->nlocal--;
+    energy_stored = energy_before;
+  }
+  update_gas_atoms_list();
+}
+
+/* ----------------------------------------------------------------------
+------------------------------------------------------------------------- */
+
+void FixGCMC::attempt_molecule_translation_full()
+{
+  ntranslation_attempts += 1.0;
+
+  if (ngas == 0) return;
+
+  tagint translation_molecule = pick_random_gas_molecule();
+  if (translation_molecule == -1) return;
+
+  double energy_before = energy_stored;
+  
+  double **x = atom->x;
+  double rx,ry,rz;
+  double com_displace[3],coord[3];
+  double rsq = 1.1;
+  while (rsq > 1.0) {
+    rx = 2*random_equal->uniform() - 1.0;
+    ry = 2*random_equal->uniform() - 1.0;
+    rz = 2*random_equal->uniform() - 1.0;
+    rsq = rx*rx + ry*ry + rz*rz;
+  }
+  com_displace[0] = displace*rx;
+  com_displace[1] = displace*ry;
+  com_displace[2] = displace*rz;
+  
+  int nlocal = atom->nlocal;
+  if (regionflag) {
+    int *mask = atom->mask;
+    for (int i = 0; i < nlocal; i++) {
+      if (atom->molecule[i] == translation_molecule) {
+        mask[i] |= molecule_group_bit;
+      } else {
+        mask[i] &= molecule_group_inversebit;
+      }
+    }
+    double com[3];
+    com[0] = com[1] = com[2] = 0.0;
+    group->xcm(molecule_group,gas_mass,com);
+    coord[0] = com[0] + displace*rx;
+    coord[1] = com[1] + displace*ry;
+    coord[2] = com[2] + displace*rz;
+    while (domain->regions[iregion]->match(coord[0],coord[1],coord[2]) == 0) {
+      while (rsq > 1.0) {
+        rx = 2*random_equal->uniform() - 1.0;
+        ry = 2*random_equal->uniform() - 1.0;
+        rz = 2*random_equal->uniform() - 1.0;
+        rsq = rx*rx + ry*ry + rz*rz;
+      }    
+      coord[0] = com[0] + displace*rx;
+      coord[1] = com[1] + displace*ry;
+      coord[2] = com[2] + displace*rz;
+    }
+    com_displace[0] = displace*rx;
+    com_displace[1] = displace*ry;
+    com_displace[2] = displace*rz;
+  }
+  
+  for (int i = 0; i < nlocal; i++) {
+    if (atom->molecule[i] == translation_molecule) {
+      x[i][0] += com_displace[0];
+      x[i][1] += com_displace[1];
+      x[i][2] += com_displace[2];
+    }
+  }
+
+  double energy_after = energy_full();
+
+  if (random_equal->uniform() < 
+      exp(beta*(energy_before - energy_after))) {
+    ntranslation_successes += 1.0;
+    energy_stored = energy_after;
+  } else {
+    energy_stored = energy_before;
+    for (int i = 0; i < nlocal; i++) {
+      if (atom->molecule[i] == translation_molecule) {
+        x[i][0] -= com_displace[0];
+        x[i][1] -= com_displace[1];
+        x[i][2] -= com_displace[2];
+      }
+    }
+  }
+  update_gas_atoms_list();
+}
+
+/* ----------------------------------------------------------------------
+------------------------------------------------------------------------- */
+
+void FixGCMC::attempt_molecule_rotation_full()
+{
+  nrotation_attempts += 1.0;
+
+  if (ngas == 0) return;
+  
+  tagint rotation_molecule = pick_random_gas_molecule();
+  if (rotation_molecule == -1) return;
+  
+  double energy_before = energy_stored;
+
+  int nlocal = atom->nlocal;
+  int *mask = atom->mask;
+  for (int i = 0; i < nlocal; i++) {
+    if (atom->molecule[i] == rotation_molecule) {
+      mask[i] |= molecule_group_bit;
+    } else {
+      mask[i] &= molecule_group_inversebit;
+    }
+  }
+
+  double com[3];
+  com[0] = com[1] = com[2] = 0.0;
+  group->xcm(molecule_group,gas_mass,com);
+
+  double r[3],rotmat[3][3],quat[4];
+  r[0] = random_equal->uniform() - 0.5;
+  r[1] = random_equal->uniform() - 0.5;
+  r[2] = random_equal->uniform() - 0.5;
+
+  double theta = random_equal->uniform() * max_rotation_angle;
+  MathExtra::norm3(r);
+  MathExtra::axisangle_to_quat(r,theta,quat);
+  MathExtra::quat_to_mat(quat,rotmat);
+
+  double **x = atom->x;
+  imageint *image = atom->image;
+  imageint image_orig[natoms_per_molecule];
+  int n = 0;
+  for (int i = 0; i < nlocal; i++) {
+    if (mask[i] & molecule_group_bit) {
+      atom_coord[n][0] = x[i][0];
+      atom_coord[n][1] = x[i][1];
+      atom_coord[n][2] = x[i][2]; 
+      image_orig[n] = image[i];      
+      double xtmp[3];
+      domain->unmap(x[i],image[i],xtmp);
+      xtmp[0] -= com[0];
+      xtmp[1] -= com[1];
+      xtmp[2] -= com[2];
+      MathExtra::matvec(rotmat,xtmp,x[i]); 
+      x[i][0] += com[0];
+      x[i][1] += com[1];
+      x[i][2] += com[2];
+      image[i] = imagetmp;
+      domain->remap(x[i],image[i]);
+      n++;
+    }
+  }
+  
+  double energy_after = energy_full();
+
+  if (random_equal->uniform() < 
+      exp(beta*(energy_before - energy_after))) {
+    nrotation_successes += 1.0;
+    energy_stored = energy_after;    
+  } else {
+    energy_stored = energy_before;
+    int n = 0;
+    for (int i = 0; i < nlocal; i++) {
+      if (mask[i] & molecule_group_bit) {
+        x[i][0] = atom_coord[n][0];
+        x[i][1] = atom_coord[n][1];
+        x[i][2] = atom_coord[n][2];
+        image[i] = image_orig[n];
+        n++;
+      }
+    }
+  }
+  update_gas_atoms_list();
+}
+
+/* ----------------------------------------------------------------------
+------------------------------------------------------------------------- */
+
+void FixGCMC::attempt_molecule_deletion_full()
+{
+  ndeletion_attempts += 1.0;
+
+  if (ngas == 0) return;
+  
+  tagint deletion_molecule = pick_random_gas_molecule();
+  if (deletion_molecule == -1) return;
+
+  double energy_before = energy_stored;
+  
+  int m = 0;
+  double q_tmp[natoms_per_molecule];
+  for (int i = 0; i < atom->nlocal; i++) {
+    if (atom->molecule[i] == deletion_molecule) {
+      atom->mask[i] |= exclusion_group_bit;
+      if (atom->q_flag) {
+        q_tmp[m] = atom->q[i];
+        m++;
+        atom->q[i] = 0.0;
+      }
+      
+    }
+  }
+  
+  double energy_after = energy_full();  
+
+  if (random_equal->uniform() < 
+      ngas*exp(beta*(energy_before - energy_after))/(zz*volume*natoms_per_molecule)) {
+    int i = 0;
+    while (i < atom->nlocal) {
+      if (atom->molecule[i] == deletion_molecule) {
+        atom->avec->copy(atom->nlocal-1,i,1);
+        atom->nlocal--;
+      } else i++;
+    }
+    atom->natoms -= natoms_per_molecule;
+    if (atom->map_style) atom->map_init();
+    ndeletion_successes += 1.0;
+    energy_stored = energy_after;
+  } else {
+    energy_stored = energy_before;
+    int m = 0;
+    for (int i = 0; i < atom->nlocal; i++) {
+      if (atom->molecule[i] == deletion_molecule) {
+        atom->mask[i] &= exclusion_group_inversebit;
+        if (atom->q_flag) {
+          atom->q[i] = q_tmp[m];
+          m++;
+        }
+      }    
+    }
+  }
+  update_gas_atoms_list();
+}
+
+/* ----------------------------------------------------------------------
+------------------------------------------------------------------------- */
+
+void FixGCMC::attempt_molecule_insertion_full()
+{
+  ninsertion_attempts += 1.0;
+  
+  double energy_before = energy_stored;
+  
+  tagint maxmol = 0;
+  for (int i = 0; i < atom->nlocal; i++) maxmol = MAX(maxmol,atom->molecule[i]);
+  tagint maxmol_all;
+  MPI_Allreduce(&maxmol,&maxmol_all,1,MPI_LMP_TAGINT,MPI_MAX,world);
+  maxmol_all++;
+  if (maxmol_all >= MAXTAGINT) 
+    error->all(FLERR,"Fix gcmc ran out of available molecule IDs");
+  int insertion_molecule = maxmol_all;
+    
+  tagint maxtag = 0;
+  for (int i = 0; i < atom->nlocal; i++) maxtag = MAX(maxtag,atom->tag[i]);
+  tagint maxtag_all;
+  MPI_Allreduce(&maxtag,&maxtag_all,1,MPI_LMP_TAGINT,MPI_MAX,world);
+
+  int nfix = modify->nfix;
+  Fix **fix = modify->fix;
+
+  int nlocalprev = atom->nlocal;
+  
+  double com_coord[3];
+  if (regionflag) {
+    int region_attempt = 0;
+    com_coord[0] = region_xlo + random_equal->uniform() * 
+      (region_xhi-region_xlo);
+    com_coord[1] = region_ylo + random_equal->uniform() * 
+      (region_yhi-region_ylo);
+    com_coord[2] = region_zlo + random_equal->uniform() * 
+      (region_zhi-region_zlo);
+    while (domain->regions[iregion]->match(com_coord[0],com_coord[1],
+                                           com_coord[2]) == 0) {
+      com_coord[0] = region_xlo + random_equal->uniform() * 
+        (region_xhi-region_xlo);
+      com_coord[1] = region_ylo + random_equal->uniform() * 
+        (region_yhi-region_ylo);
+      com_coord[2] = region_zlo + random_equal->uniform() * 
+        (region_zhi-region_zlo);
+      region_attempt++;
+      if (region_attempt >= max_region_attempts) return;
+    }
+  } else {
+    com_coord[0] = xlo + random_equal->uniform() * (xhi-xlo);
+    com_coord[1] = ylo + random_equal->uniform() * (yhi-ylo);
+    com_coord[2] = zlo + random_equal->uniform() * (zhi-zlo);
+  }
+  
+  double r[3],rotmat[3][3],quat[4];
+  r[0] = random_equal->uniform() - 0.5;
+  r[1] = random_equal->uniform() - 0.5;
+  r[2] = random_equal->uniform() - 0.5;
+
+  double theta = random_equal->uniform() * MY_2PI;
+  MathExtra::norm3(r);
+  MathExtra::axisangle_to_quat(r,theta,quat);
+  MathExtra::quat_to_mat(quat,rotmat);
+
+  double vnew[3];
+  vnew[0] = random_unequal->gaussian()*sigma;
+  vnew[1] = random_unequal->gaussian()*sigma;
+  vnew[2] = random_unequal->gaussian()*sigma;
+    
+  for (int i = 0; i < natoms_per_molecule; i++) {
+    double xtmp[3];
+    MathExtra::matvec(rotmat,onemols[imol]->x[i],xtmp);
+    xtmp[0] += com_coord[0];
+    xtmp[1] += com_coord[1];
+    xtmp[2] += com_coord[2];
+    
+    domain->remap(xtmp);
+
+    if (xtmp[0] >= sublo[0] && xtmp[0] < subhi[0] &&
+        xtmp[1] >= sublo[1] && xtmp[1] < subhi[1] &&
+        xtmp[2] >= sublo[2] && xtmp[2] < subhi[2]) {
+
+      atom->avec->create_atom(ngcmc_type+onemols[imol]->type[i],xtmp);
+      int m = atom->nlocal - 1;
+      atom->mask[m] = 1 | groupbit;
+      atom->image[m] = imagetmp;
+      domain->remap(atom->x[m],atom->image[m]);
+      atom->molecule[m] = insertion_molecule;
+      if (maxtag_all+i+1 >= MAXTAGINT)
+        error->all(FLERR,"Fix gcmc ran out of available atom IDs");
+      atom->tag[m] = maxtag_all + i + 1;
+      atom->v[m][0] = vnew[0];
+      atom->v[m][1] = vnew[1];
+      atom->v[m][2] = vnew[2];
+
+      atom->add_molecule_atom(onemols[imol],i,m,maxtag_all);
+
+      for (int j = 0; j < nfix; j++)
+        if (fix[j]->create_attribute) fix[j]->set_arrays(m);
+    }
+  }
+
+  if (shakeflag) 
+    fixshake->set_molecule(nlocalprev,maxtag_all,imol,com_coord,vnew,quat);
+
+  atom->natoms += natoms_per_molecule;
+  if (atom->natoms < 0 || atom->natoms > MAXBIGINT)
+    error->all(FLERR,"Too many total atoms");
+  atom->nbonds += onemols[imol]->nbonds;
+  atom->nangles += onemols[imol]->nangles;
+  atom->ndihedrals += onemols[imol]->ndihedrals;
+  atom->nimpropers += onemols[imol]->nimpropers;
+  if (atom->map_style) atom->map_init();
+  atom->nghost = 0;
+  comm->borders();
+  double energy_after = energy_full();
+
+  if (random_equal->uniform() < zz*volume*natoms_per_molecule*
+      exp(beta*(energy_before - energy_after)/(ngas + natoms_per_molecule))) {  
+   
+    ninsertion_successes += 1.0;
+    energy_stored = energy_after;
+
+  } else {
+
+    atom->nbonds -= onemols[imol]->nbonds;
+    atom->nangles -= onemols[imol]->nangles;
+    atom->ndihedrals -= onemols[imol]->ndihedrals;
+    atom->nimpropers -= onemols[imol]->nimpropers;
+    atom->natoms -= natoms_per_molecule;
+  
+    energy_stored = energy_before;
+    int i = 0;
+    while (i < atom->nlocal) {
+      if (atom->molecule[i] == insertion_molecule) {
+        atom->avec->copy(atom->nlocal-1,i,1);
+        atom->nlocal--;
+      } else i++;
+    }
+  }
+  update_gas_atoms_list();
+}
+
+/* ----------------------------------------------------------------------
+   compute system potential energy
+------------------------------------------------------------------------- */
+
+double FixGCMC::energy_full()
+{ 
+  if (domain->triclinic) domain->x2lamda(atom->nlocal);
+  domain->pbc();
+  comm->exchange();
+  comm->borders();
+  if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
+  if (modify->n_pre_neighbor) modify->pre_neighbor();
+  neighbor->build();
+  int eflag = 1;
+  int vflag = 0;
+  
+  if (modify->n_pre_force) modify->pre_force(vflag);
+  
+  if (force->pair) force->pair->compute(eflag,vflag);
+
+  if (atom->molecular) {
+    if (force->bond) force->bond->compute(eflag,vflag);
+    if (force->angle) force->angle->compute(eflag,vflag);
+    if (force->dihedral) force->dihedral->compute(eflag,vflag);
+    if (force->improper) force->improper->compute(eflag,vflag);
+  }
+
+  if (force->kspace) force->kspace->compute(eflag,vflag);
+ 
+  if (modify->n_post_force) modify->post_force(vflag);
+  if (modify->n_end_of_step) modify->end_of_step();
+ 
+  update->eflag_global = update->ntimestep;
+  double total_energy = c_pe->compute_scalar();
+  if (output->thermo->normflag) total_energy *= atom->natoms;
+
+  return total_energy;
+}
+
 /* ----------------------------------------------------------------------
 ------------------------------------------------------------------------- */
 
@@ -1036,63 +1821,18 @@ tagint FixGCMC::pick_random_gas_molecule()
   return gas_molecule_id_all;
 }
 
-/* ----------------------------------------------------------------------
-   compute the energy of the given gas molecule in its current position 
-   sum across all procs that own atoms of the given molecule
-------------------------------------------------------------------------- */
-
-double FixGCMC::molecule_energy(tagint gas_molecule_id)
-{
-  double mol_energy = 0.0;
-  for (int i = 0; i < atom->nlocal; i++)
-    if (atom->molecule[i] == gas_molecule_id) {
-      mol_energy += energy(i,atom->type[i],gas_molecule_id,atom->x[i]);
-    }
-
-  double mol_energy_sum = 0.0;
-  MPI_Allreduce(&mol_energy,&mol_energy_sum,1,MPI_DOUBLE,MPI_SUM,world);
-  
-  return mol_energy_sum;
-}
-
-/* ----------------------------------------------------------------------
-   compute a 3x3 rotation matrix using 3 random Euler angles, 
-   each with a random maximum value supplied by the caller
-------------------------------------------------------------------------- */
-
-void FixGCMC::get_rotation_matrix(double max_angle, double *rot)
-{
-  double angle_x = max_angle*random_equal->uniform();
-  double angle_y = max_angle*random_equal->uniform();
-  double angle_z = max_angle*random_equal->uniform();
-  
-  double a = cos(angle_x);
-  double b = sin(angle_x);
-  double c = cos(angle_y);
-  double d = sin(angle_y);
-  double e = cos(angle_z);
-  double f = sin(angle_z);
-  double ad = a*d;
-  double bd = b*d;
-
-  rot[0] = c*e;
-  rot[1] = -c*f;
-  rot[2] = -d;
-  rot[3] = -bd*e + a*f;
-  rot[4] = bd*f + a*e;
-  rot[5] = -b*c;
-  rot[6] = ad*e + b*f;
-  rot[7] = -ad*f + b*e;
-  rot[8] = a*c;
-}
-
 /* ----------------------------------------------------------------------
    update the list of gas atoms
 ------------------------------------------------------------------------- */
 
 void FixGCMC::update_gas_atoms_list()
 {
-  if (atom->nlocal > gcmc_nmax) {
+  int nlocal = atom->nlocal;
+  int *mask = atom->mask;
+  tagint *molecule = atom->molecule;
+  double **x = atom->x;
+      
+  if (nlocal > gcmc_nmax) {
     memory->sfree(local_gas_list);
     gcmc_nmax = atom->nmax;
     local_gas_list = (int *) memory->smalloc(gcmc_nmax*sizeof(int),
@@ -1100,19 +1840,58 @@ void FixGCMC::update_gas_atoms_list()
   }
 
   ngas_local = 0;
+  
   if (regionflag) {
-    for (int i = 0; i < atom->nlocal; i++) {
-      if (atom->mask[i] & groupbit) {
-        double **x = atom->x;
-        if (domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]) == 1) {
-          local_gas_list[ngas_local] = i;
-          ngas_local++;
+  
+    if (mode == MOLECULE) {
+    
+      tagint maxmol = 0;
+      for (int i = 0; i < nlocal; i++) maxmol = MAX(maxmol,molecule[i]);
+      tagint maxmol_all;
+      MPI_Allreduce(&maxmol,&maxmol_all,1,MPI_LMP_TAGINT,MPI_MAX,world);
+      double comx[maxmol_all];
+      double comy[maxmol_all];
+      double comz[maxmol_all];
+      for (int imolecule = 0; imolecule < maxmol_all; imolecule++) {
+        for (int i = 0; i < nlocal; i++) {
+          if (molecule[i] == imolecule) {
+            mask[i] |= molecule_group_bit;
+          } else {
+            mask[i] &= molecule_group_inversebit;
+          }
+        }
+        double com[3];
+        com[0] = com[1] = com[2] = 0.0;
+        group->xcm(molecule_group,gas_mass,com);
+        comx[imolecule] = com[0];
+        comy[imolecule] = com[1];
+        comz[imolecule] = com[2];
+      }
+    
+      for (int i = 0; i < nlocal; i++) {
+        if (mask[i] & groupbit) {
+          if (domain->regions[iregion]->match(comx[molecule[i]],
+             comy[molecule[i]],comz[molecule[i]]) == 1) {
+            local_gas_list[ngas_local] = i;
+            ngas_local++;
+          }
+        }
+      }
+      
+    } else {
+      for (int i = 0; i < nlocal; i++) {
+        if (mask[i] & groupbit) {
+          if (domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]) == 1) {
+            local_gas_list[ngas_local] = i;
+            ngas_local++;
+          }
         }
       }
     }
+
   } else {
-    for (int i = 0; i < atom->nlocal; i++) {
-      if (atom->mask[i] & groupbit) {
+    for (int i = 0; i < nlocal; i++) {
+      if (mask[i] & groupbit) {
         local_gas_list[ngas_local] = i;
         ngas_local++;
       }
diff --git a/src/MC/fix_gcmc.h b/src/MC/fix_gcmc.h
index c0e7b4280a..57ad0c4296 100644
--- a/src/MC/fix_gcmc.h
+++ b/src/MC/fix_gcmc.h
@@ -1,4 +1,4 @@
-/* -*- c++ -*- ----------------------------------------------------------
+/* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    http://lammps.sandia.gov, Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
@@ -40,10 +40,17 @@ class FixGCMC : public Fix {
   void attempt_molecule_deletion();
   void attempt_molecule_insertion();
   double energy(int, int, tagint, double *);
+  void attempt_atomic_translation_full();
+  void attempt_atomic_deletion_full();
+  void attempt_atomic_insertion_full();
+  void attempt_molecule_translation_full();
+  void attempt_molecule_rotation_full();
+  void attempt_molecule_deletion_full();
+  void attempt_molecule_insertion_full();
+  double energy_full();
   int pick_random_gas_atom();
   tagint pick_random_gas_molecule();
   double molecule_energy(tagint);
-  void get_rotation_matrix(double, double *);
   void update_gas_atoms_list();
   double compute_vector(int);
   double memory_usage();
@@ -51,8 +58,10 @@ class FixGCMC : public Fix {
   void restart(char *);
 
  private:
-  int rotation_group,rotation_groupbit;
-  int rotation_inversegroupbit;
+  int molecule_group,molecule_group_bit;
+  int molecule_group_inversebit;
+  int exclusion_group,exclusion_group_bit;
+  int exclusion_group_inversebit;
   int ngcmc_type,nevery,seed;
   int ncycles,nexchanges,nmcmoves;
   int ngas;                 // # of gas atoms on all procs
@@ -63,7 +72,8 @@ class FixGCMC : public Fix {
   int iregion;              // GCMC region
   char *idregion;           // GCMC region id
   bool pressure_flag;       // true if user specified reservoir pressure
-                            // else false
+  bool charge_flag;         // true if user specified atomic charge
+  bool full_flag;           // true if doing full system energy calculations
 
   int natoms_per_molecule;  // number of atoms in each gas molecule
 
@@ -84,10 +94,11 @@ class FixGCMC : public Fix {
   double displace;
   double max_rotation_angle;
   double beta,zz,sigma,volume;
-  double pressure,fugacity_coeff;
+  double pressure,fugacity_coeff,charge;
   double xlo,xhi,ylo,yhi,zlo,zhi;
   double region_xlo,region_xhi,region_ylo,region_yhi,region_zlo,region_zhi;
   double region_volume;
+  double energy_stored;
   double *sublo,*subhi;
   int *local_gas_list;
   double **cutsq;
@@ -108,6 +119,8 @@ class FixGCMC : public Fix {
   class Fix *fixshake;
   int shakeflag;
   char *idshake;
+  
+  class Compute *c_pe;
 
   void options(int, char **);
 };
@@ -169,21 +182,11 @@ Should not choose the GCMC molecule feature if no molecules are being
 simulated. The general molecule flag is off, but GCMC's molecule flag
 is on.
 
-E: Fix gcmc incompatible with given pair_style
-
-Some pair_styles do not provide single-atom energies, which are needed
-by fix gcmc.
-
 E: Cannot use fix gcmc in a 2d simulation
 
 Fix gcmc is set up to run in 3d only. No 2d simulations with fix gcmc
 are allowed.
 
-E: Cannot use fix gcmc with a triclinic box
-
-Fix gcmc is set up to run with othogonal boxes only. Simulations with
-triclinic boxes and fix gcmc are not allowed.
-
 E: Could not find fix gcmc rotation group ID
 
 Self-explanatory.
-- 
GitLab


From ff71181ae2c34cc9e86cffe01f9d3e58a0aa1fe9 Mon Sep 17 00:00:00 2001
From: pscrozi <pscrozi@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 23 Jan 2015 20:04:19 +0000
Subject: [PATCH 137/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12987
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MC/fix_atom_swap.cpp | 55 +++++++++++++++++++++++++++++++---------
 src/MC/fix_atom_swap.h   |  1 +
 2 files changed, 44 insertions(+), 12 deletions(-)

diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp
index f64af0ac87..8ac5673f6a 100644
--- a/src/MC/fix_atom_swap.cpp
+++ b/src/MC/fix_atom_swap.cpp
@@ -119,6 +119,7 @@ void FixAtomSwap::options(int narg, char **arg)
 
   regionflag = 0; 
   conserve_ke_flag = 1;
+  semi_grand_flag = 0;
   iregion = -1; 
   
   int iarg = 0;
@@ -139,6 +140,12 @@ void FixAtomSwap::options(int narg, char **arg)
       else if (strcmp(arg[iarg+1],"yes") == 0) conserve_ke_flag = 1;
       else error->all(FLERR,"Illegal fix atom/swap command");
       iarg += 2;
+    } else if (strcmp(arg[iarg],"semi-grand") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix atom/swap command");
+      if (strcmp(arg[iarg+1],"no") == 0) semi_grand_flag = 0;
+      else if (strcmp(arg[iarg+1],"yes") == 0) semi_grand_flag = 1;
+      else error->all(FLERR,"Illegal fix atom/swap command");
+      iarg += 2;
     } else error->all(FLERR,"Illegal fix atom/swap command");
   }
 }
@@ -244,8 +251,6 @@ void FixAtomSwap::pre_exchange()
   energy_stored = energy_full();
   update_swap_atoms_list();
 
-  if ((niswap == 0) || (njswap == 0)) return;
-  
   int nsuccess = 0;
   for (int i = 0; i < ncycles; i++) nsuccess += attempt_swap();
   
@@ -262,16 +267,42 @@ int FixAtomSwap::attempt_swap()
 {
   double energy_before = energy_stored;
   
-  int i = pick_i_swap_atom();
-  int j = pick_j_swap_atom();
-
-  if (i >= 0) {
-    atom->type[i] = atom_swap_jtype;
-    if (atom->q_flag) atom->q[i] = qjtype;
-  }
-  if (j >= 0) {
-    atom->type[j] = atom_swap_itype;
-    if (atom->q_flag) atom->q[j] = qitype;
+  int i = -1;
+  int j = -1;
+  
+  if (semi_grand_flag) {
+  
+    if (random_equal->uniform() < 0.5) {
+      if (niswap == 0) return 0;
+      i = pick_i_swap_atom();
+      if (i >= 0) {
+        atom->type[i] = atom_swap_jtype;
+        if (atom->q_flag) atom->q[i] = qjtype;
+      }
+    } else {
+      if (njswap == 0) return 0;
+      j = pick_j_swap_atom();
+      if (j >= 0) {
+        atom->type[j] = atom_swap_itype;
+        if (atom->q_flag) atom->q[j] = qitype;
+      }
+    }
+    
+  } else {
+  
+    if ((niswap == 0) || (njswap == 0)) return 0;
+    i = pick_i_swap_atom();
+    j = pick_j_swap_atom();
+    
+    if (i >= 0) {
+      atom->type[i] = atom_swap_jtype;
+      if (atom->q_flag) atom->q[i] = qjtype;
+    }
+    if (j >= 0) {
+      atom->type[j] = atom_swap_itype;
+      if (atom->q_flag) atom->q[j] = qitype;
+    }
+    
   }
   
   if (unequal_cutoffs) {
diff --git a/src/MC/fix_atom_swap.h b/src/MC/fix_atom_swap.h
index 913acef8e1..50eaa63f71 100644
--- a/src/MC/fix_atom_swap.h
+++ b/src/MC/fix_atom_swap.h
@@ -47,6 +47,7 @@ class FixAtomSwap : public Fix {
  private:
   int atom_swap_itype,atom_swap_jtype,nevery,seed;
   int conserve_ke_flag;                   // yes = conserve ke, no = do not conserve ke
+  int semi_grand_flag;                    // yes = semi-grand canonical, no = constant composition
   int ncycles;
   int niswap,njswap;                      // # of swap atoms on all procs
   int niswap_local,njswap_local;          // # of swap atoms on this proc
-- 
GitLab


From c69a5207a2a37e60fc6d7a3eb67a0dc5dac437a0 Mon Sep 17 00:00:00 2001
From: pscrozi <pscrozi@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 23 Jan 2015 20:07:36 +0000
Subject: [PATCH 138/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12988
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/fix_atom_swap.html | 15 ++++++++++++++-
 doc/fix_atom_swap.txt  | 15 ++++++++++++++-
 2 files changed, 28 insertions(+), 2 deletions(-)

diff --git a/doc/fix_atom_swap.html b/doc/fix_atom_swap.html
index bb9d663305..cc7f51e535 100644
--- a/doc/fix_atom_swap.html
+++ b/doc/fix_atom_swap.html
@@ -33,11 +33,14 @@
 
 <LI>zero or more keyword/value pairs may be appended to args 
 
-<LI>keyword = <I>ke</I> or <I>region</I> 
+<LI>keyword = <I>ke</I> or <I>semi-grand</I> or <I>region</I> 
 
 <PRE>  <I>ke</I> value = <I>no</I> or <I>yes</I>
     <I>no</I> = no conservation of kinetic energy after atom swaps
     <I>yes</I> = kinetic energy is conserved after atom swaps
+  <I>semi-grand</I> value = <I>no</I> or <I>yes</I>
+    <I>no</I> = particle type counts and fractions conserved
+    <I>yes</I> = semi-grand canonical ensemble, particle fractions not conserved
   <I>region</I> value = region-ID
     region-ID = ID of region to use as a swap volume 
 </PRE>
@@ -76,6 +79,16 @@ swapped atom types. This ensures that the kinetic energy of each atom
 is the same after the swap as it was before the swap, even though the 
 atom masses have changed.
 </P>
+<P>The <I>semi-grand</I> keyword can be set to <I>yes</I> to switch to the semi-grand 
+canonical ensemble, meaning that the total number of each particle type
+does not need to be conserved. The default is <I>no</I>, which means that the 
+only kind of swap allowed exchanges an atom of type_1 with an atom of type_2.
+In other words, the relative mole fractions of the swapped atoms remains
+constant. Whereas in the semi-grand canonical ensemble, the composition of 
+the system can change. Particles of type_1 can independently be converted
+to type_2, and particles of type_2 can independently be converted to type_1.
+Swaps in each direction are attempted half of the time.
+</P>
 <P>If the <I>region</I> keyword is not used, all atoms of <I>type_1</I> and
 <I>type_2</I> which are in the specified group are candidates for swapping.
 If the <I>region</I> keyword is used, swappable atoms must also be in the
diff --git a/doc/fix_atom_swap.txt b/doc/fix_atom_swap.txt
index 780f286657..60f8a54b5b 100644
--- a/doc/fix_atom_swap.txt
+++ b/doc/fix_atom_swap.txt
@@ -21,10 +21,13 @@ type_2 = second atom type to swap :l
 seed = random # seed (positive integer) :l
 T = scaling temperature of the MC swaps (temperature units) :l
 zero or more keyword/value pairs may be appended to args :l
-keyword = {ke} or {region} :l
+keyword = {ke} or {semi-grand} or {region} :l
   {ke} value = {no} or {yes}
     {no} = no conservation of kinetic energy after atom swaps
     {yes} = kinetic energy is conserved after atom swaps
+  {semi-grand} value = {no} or {yes}
+    {no} = particle type counts and fractions conserved
+    {yes} = semi-grand canonical ensemble, particle fractions not conserved
   {region} value = region-ID
     region-ID = ID of region to use as a swap volume :pre
 :ule
@@ -62,6 +65,16 @@ swapped atom types. This ensures that the kinetic energy of each atom
 is the same after the swap as it was before the swap, even though the 
 atom masses have changed.
 
+The {semi-grand} keyword can be set to {yes} to switch to the semi-grand 
+canonical ensemble, meaning that the total number of each particle type
+does not need to be conserved. The default is {no}, which means that the 
+only kind of swap allowed exchanges an atom of type_1 with an atom of type_2.
+In other words, the relative mole fractions of the swapped atoms remains
+constant. Whereas in the semi-grand canonical ensemble, the composition of 
+the system can change. Particles of type_1 can independently be converted
+to type_2, and particles of type_2 can independently be converted to type_1.
+Swaps in each direction are attempted half of the time.
+
 If the {region} keyword is not used, all atoms of {type_1} and
 {type_2} which are in the specified group are candidates for swapping.
 If the {region} keyword is used, swappable atoms must also be in the
-- 
GitLab


From d81f424aed25df9d1c4c88a61b396f8e883840da Mon Sep 17 00:00:00 2001
From: pscrozi <pscrozi@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 23 Jan 2015 20:10:56 +0000
Subject: [PATCH 139/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12989
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/fix_atom_swap.html | 2 +-
 doc/fix_atom_swap.txt  | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/doc/fix_atom_swap.html b/doc/fix_atom_swap.html
index cc7f51e535..2a1d517a43 100644
--- a/doc/fix_atom_swap.html
+++ b/doc/fix_atom_swap.html
@@ -197,6 +197,6 @@ LAMMPS</A> section for more info.
 </P>
 <P><B>Default:</B>
 </P>
-<P>The option defaults are ke = yes.
+<P>The option defaults are ke = yes, semi-grand = no.
 </P>
 </HTML>
diff --git a/doc/fix_atom_swap.txt b/doc/fix_atom_swap.txt
index 60f8a54b5b..edc5edbd03 100644
--- a/doc/fix_atom_swap.txt
+++ b/doc/fix_atom_swap.txt
@@ -183,4 +183,4 @@ LAMMPS"_Section_start.html#start_3 section for more info.
 
 [Default:]
 
-The option defaults are ke = yes.
+The option defaults are ke = yes, semi-grand = no.
-- 
GitLab


From 3e8b6121e03d5cfce527531c0b9e0b66aa17bdce Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 26 Jan 2015 15:10:35 +0000
Subject: [PATCH 140/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12990
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/fix_ave_spatial.cpp | 1 -
 1 file changed, 1 deletion(-)

diff --git a/src/fix_ave_spatial.cpp b/src/fix_ave_spatial.cpp
index 1f0fda519a..0c9466ff11 100644
--- a/src/fix_ave_spatial.cpp
+++ b/src/fix_ave_spatial.cpp
@@ -455,7 +455,6 @@ FixAveSpatial::~FixAveSpatial()
   memory->destroy(values_total);
   memory->destroy(values_list);
 }
-
 /* ---------------------------------------------------------------------- */
 
 int FixAveSpatial::setmask()
-- 
GitLab


From 8ae431c72a1e02f14a380b30325ba1881a480172 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 27 Jan 2015 15:29:00 +0000
Subject: [PATCH 141/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12991
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/pair_buck_long.html | 28 +++++++++++++++-------------
 doc/pair_buck_long.txt  | 28 +++++++++++++++-------------
 doc/pair_lj_long.html   | 28 ++++++++++++++--------------
 doc/pair_lj_long.txt    | 28 ++++++++++++++--------------
 4 files changed, 58 insertions(+), 54 deletions(-)

diff --git a/doc/pair_buck_long.html b/doc/pair_buck_long.html
index 0bad4188ee..77c8a3884b 100644
--- a/doc/pair_buck_long.html
+++ b/doc/pair_buck_long.html
@@ -61,21 +61,23 @@ appropriate to include long-range 1/r^6 interactions, using this
 potential.
 </P>
 <P>If <I>flag_buck</I> is set to <I>long</I>, no cutoff is used on the Buckingham
-1/r^6 dispersion term.  The long-range portion is calculated by using
-the <A HREF = "kspace_style.html">kspace_style ewald/n</A> command.  The specified
-Buckingham cutoff then determines which portion of the Buckingham
-interactions are computed directly by the pair potential versus which
-part is computed in reciprocal space via the Kspace style.  If
-<I>flag_buck</I> is set to <I>cut</I>, the Buckingham interactions are simply
-cutoff, as with <A HREF = "pair_buck.html">pair_style buck</A>.
+1/r^6 dispersion term.  The long-range portion can be calculated by
+using the <A HREF = "kspace_style.html">kspace_style ewald/disp or pppm/disp</A>
+commands.  The specified Buckingham cutoff then determines which
+portion of the Buckingham interactions are computed directly by the
+pair potential versus which part is computed in reciprocal space via
+the Kspace style.  If <I>flag_buck</I> is set to <I>cut</I>, the Buckingham
+interactions are simply cutoff, as with <A HREF = "pair_buck.html">pair_style
+buck</A>.
 </P>
 <P>If <I>flag_coul</I> is set to <I>long</I>, no cutoff is used on the Coulombic
-interactions.  The long-range portion is calculated by using any
-style, including <I>ewald/n</I> of the <A HREF = "kspace_style.html">kspace_style</A>
-command.  Note that if <I>flag_buck</I> is also set to long, then only the
-<I>ewald/n</I> Kspace style can perform the long-range calculations for
-both the Buckingham and Coulombic interactions.  If <I>flag_coul</I> is set
-to <I>off</I>, Coulombic interactions are not computed.
+interactions.  The long-range portion can calculated by using any of
+several <A HREF = "kspace_style.html">kspace_style</A> command options such as
+<I>pppm</I> or <I>ewald</I>.  Note that if <I>flag_buck</I> is also set to long, then
+the <I>ewald/disp</I> or <I>pppm/disp</I> Kspace style needs to be used to
+perform the long-range calculations for both the Buckingham and
+Coulombic interactions.  If <I>flag_coul</I> is set to <I>off</I>, Coulombic
+interactions are not computed.
 </P>
 <P>The following coefficients must be defined for each pair of atoms
 types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
diff --git a/doc/pair_buck_long.txt b/doc/pair_buck_long.txt
index 3daa546c4f..3a52747416 100644
--- a/doc/pair_buck_long.txt
+++ b/doc/pair_buck_long.txt
@@ -52,21 +52,23 @@ appropriate to include long-range 1/r^6 interactions, using this
 potential.
 
 If {flag_buck} is set to {long}, no cutoff is used on the Buckingham
-1/r^6 dispersion term.  The long-range portion is calculated by using
-the "kspace_style ewald/n"_kspace_style.html command.  The specified
-Buckingham cutoff then determines which portion of the Buckingham
-interactions are computed directly by the pair potential versus which
-part is computed in reciprocal space via the Kspace style.  If
-{flag_buck} is set to {cut}, the Buckingham interactions are simply
-cutoff, as with "pair_style buck"_pair_buck.html.
+1/r^6 dispersion term.  The long-range portion can be calculated by
+using the "kspace_style ewald/disp or pppm/disp"_kspace_style.html
+commands.  The specified Buckingham cutoff then determines which
+portion of the Buckingham interactions are computed directly by the
+pair potential versus which part is computed in reciprocal space via
+the Kspace style.  If {flag_buck} is set to {cut}, the Buckingham
+interactions are simply cutoff, as with "pair_style
+buck"_pair_buck.html.
 
 If {flag_coul} is set to {long}, no cutoff is used on the Coulombic
-interactions.  The long-range portion is calculated by using any
-style, including {ewald/n} of the "kspace_style"_kspace_style.html
-command.  Note that if {flag_buck} is also set to long, then only the
-{ewald/n} Kspace style can perform the long-range calculations for
-both the Buckingham and Coulombic interactions.  If {flag_coul} is set
-to {off}, Coulombic interactions are not computed.
+interactions.  The long-range portion can calculated by using any of
+several "kspace_style"_kspace_style.html command options such as
+{pppm} or {ewald}.  Note that if {flag_buck} is also set to long, then
+the {ewald/disp} or {pppm/disp} Kspace style needs to be used to
+perform the long-range calculations for both the Buckingham and
+Coulombic interactions.  If {flag_coul} is set to {off}, Coulombic
+interactions are not computed.
 
 The following coefficients must be defined for each pair of atoms
 types via the "pair_coeff"_pair_coeff.html command as in the examples
diff --git a/doc/pair_lj_long.html b/doc/pair_lj_long.html
index 779ab24544..5b7455771b 100644
--- a/doc/pair_lj_long.html
+++ b/doc/pair_lj_long.html
@@ -107,22 +107,22 @@ neighbor list.  This leads to slightly larger cost for the long-range
 calculation, so you can test the trade-off for your model.
 </P>
 <P>If <I>flag_lj</I> is set to <I>long</I>, no cutoff is used on the LJ 1/r^6
-dispersion term.  The long-range portion is calculated by using the
-<A HREF = "kspace_style.html">kspace_style ewald/n</A> command.  The specified LJ
-cutoff then determines which portion of the LJ interactions are
-computed directly by the pair potential versus which part is computed
-in reciprocal space via the Kspace style.  If <I>flag_lj</I> is set to
-<I>cut</I>, the LJ interactions are simply cutoff, as with <A HREF = "pair_lj.html">pair_style
-lj/cut</A>.  If <I>flag_lj</I> is set to
-<I>off</I>, LJ interactions are not computed at all.
+dispersion term.  The long-range portion can be calculated by using
+the <A HREF = "kspace_style.html">kspace_style ewald/disp or pppm/disp</A> commands.
+The specified LJ cutoff then determines which portion of the LJ
+interactions are computed directly by the pair potential versus which
+part is computed in reciprocal space via the Kspace style.  If
+<I>flag_lj</I> is set to <I>cut</I>, the LJ interactions are simply cutoff, as
+with <A HREF = "pair_lj.html">pair_style lj/cut</A>.
 </P>
 <P>If <I>flag_coul</I> is set to <I>long</I>, no cutoff is used on the Coulombic
-interactions.  The long-range portion is calculated by using any
-style, including <I>ewald/n</I> of the <A HREF = "kspace_style.html">kspace_style</A>
-command.  Note that if <I>flag_lj</I> is also set to long, then only the
-<I>ewald/n</I> KSpace style can perform the long-range calculations for
-both the LJ and Coulombic interactions.  If <I>flag_coul</I> is set to
-<I>off</I>, Coulombic interactions are not computed at all.
+interactions.  The long-range portion can calculated by using any of
+several <A HREF = "kspace_style.html">kspace_style</A> command options such as
+<I>pppm</I> or <I>ewald</I>.  Note that if <I>flag_lj</I> is also set to long, then
+the <I>ewald/disp</I> or <I>pppm/disp</I> Kspace style needs to be used to
+perform the long-range calculations for both the LJ and Coulombic
+interactions.  If <I>flag_coul</I> is set to <I>off</I>, Coulombic interactions
+are not computed.
 </P>
 <P>The following coefficients must be defined for each pair of atoms
 types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
diff --git a/doc/pair_lj_long.txt b/doc/pair_lj_long.txt
index 320c9476c9..5da530f168 100644
--- a/doc/pair_lj_long.txt
+++ b/doc/pair_lj_long.txt
@@ -100,22 +100,22 @@ neighbor list.  This leads to slightly larger cost for the long-range
 calculation, so you can test the trade-off for your model.
 
 If {flag_lj} is set to {long}, no cutoff is used on the LJ 1/r^6
-dispersion term.  The long-range portion is calculated by using the
-"kspace_style ewald/n"_kspace_style.html command.  The specified LJ
-cutoff then determines which portion of the LJ interactions are
-computed directly by the pair potential versus which part is computed
-in reciprocal space via the Kspace style.  If {flag_lj} is set to
-{cut}, the LJ interactions are simply cutoff, as with "pair_style
-lj/cut"_pair_lj.html.  If {flag_lj} is set to
-{off}, LJ interactions are not computed at all.
+dispersion term.  The long-range portion can be calculated by using
+the "kspace_style ewald/disp or pppm/disp"_kspace_style.html commands.
+The specified LJ cutoff then determines which portion of the LJ
+interactions are computed directly by the pair potential versus which
+part is computed in reciprocal space via the Kspace style.  If
+{flag_lj} is set to {cut}, the LJ interactions are simply cutoff, as
+with "pair_style lj/cut"_pair_lj.html.
 
 If {flag_coul} is set to {long}, no cutoff is used on the Coulombic
-interactions.  The long-range portion is calculated by using any
-style, including {ewald/n} of the "kspace_style"_kspace_style.html
-command.  Note that if {flag_lj} is also set to long, then only the
-{ewald/n} KSpace style can perform the long-range calculations for
-both the LJ and Coulombic interactions.  If {flag_coul} is set to
-{off}, Coulombic interactions are not computed at all.
+interactions.  The long-range portion can calculated by using any of
+several "kspace_style"_kspace_style.html command options such as
+{pppm} or {ewald}.  Note that if {flag_lj} is also set to long, then
+the {ewald/disp} or {pppm/disp} Kspace style needs to be used to
+perform the long-range calculations for both the LJ and Coulombic
+interactions.  If {flag_coul} is set to {off}, Coulombic interactions
+are not computed.
 
 The following coefficients must be defined for each pair of atoms
 types via the "pair_coeff"_pair_coeff.html command as in the examples
-- 
GitLab


From c35fbfe2bfb9ba0cd84b90b698e9f51e56afbc27 Mon Sep 17 00:00:00 2001
From: pscrozi <pscrozi@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 27 Jan 2015 19:38:11 +0000
Subject: [PATCH 142/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12992
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MC/fix_atom_swap.cpp | 310 +++++++++++++++++++++++++++++----------
 src/MC/fix_atom_swap.h   |  19 ++-
 2 files changed, 246 insertions(+), 83 deletions(-)

diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp
index 8ac5673f6a..fb2c43815e 100644
--- a/src/MC/fix_atom_swap.cpp
+++ b/src/MC/fix_atom_swap.cpp
@@ -56,7 +56,7 @@ using namespace MathConst;
 FixAtomSwap::FixAtomSwap(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg)
 {
-  if (narg < 9) error->all(FLERR,"Illegal fix atom/swap command");
+  if (narg < 10) error->all(FLERR,"Illegal fix atom/swap command");
 
   dynamic_group_allow = 1;
     
@@ -71,18 +71,19 @@ FixAtomSwap::FixAtomSwap(LAMMPS *lmp, int narg, char **arg) :
 
   nevery = force->inumeric(FLERR,arg[3]);
   ncycles = force->inumeric(FLERR,arg[4]);
-  atom_swap_itype = force->inumeric(FLERR,arg[5]);
-  atom_swap_jtype = force->inumeric(FLERR,arg[6]);
-  seed = force->inumeric(FLERR,arg[7]); 
-  double temperature = force->numeric(FLERR,arg[8]);
+  seed = force->inumeric(FLERR,arg[5]); 
+  double temperature = force->numeric(FLERR,arg[6]);
   beta = 1.0/(force->boltz*temperature);   
 
   if (ncycles < 0) error->all(FLERR,"Illegal fix atom/swap command");
   if (seed <= 0) error->all(FLERR,"Illegal fix atom/swap command");
 
+  memory->create(delta_mu,atom->ntypes+1,"atom/swap:delta_mu");
+  for (int i = 1; i <= atom->ntypes; i++) delta_mu[i] = 0.0;
+  
   // read options from end of input line
 
-  options(narg-9,&arg[9]);
+  options(narg-7,&arg[7]);
 
   // random number generator, same for all procs
 
@@ -99,8 +100,7 @@ FixAtomSwap::FixAtomSwap(LAMMPS *lmp, int narg, char **arg) :
   nswap_successes = 0.0;
 
   atom_swap_nmax = 0;
-  local_swap_iatom_list = NULL;
-  local_swap_jatom_list = NULL;
+  local_swap_atom_list = NULL;
 
   // set comm size needed by this Fix
 
@@ -146,6 +146,26 @@ void FixAtomSwap::options(int narg, char **arg)
       else if (strcmp(arg[iarg+1],"yes") == 0) semi_grand_flag = 1;
       else error->all(FLERR,"Illegal fix atom/swap command");
       iarg += 2;
+    } else if (strcmp(arg[iarg],"types") == 0) {
+      if (iarg+3 > narg) error->all(FLERR,"Illegal fix atom/swap command");
+      iarg++;
+      memory->create(type_list,atom->ntypes,"atom/swap:type_list");
+      nswaptypes = 0;
+      while (iarg < narg) {
+        if (isalpha(arg[iarg][0])) break;
+        type_list[nswaptypes++] = force->numeric(FLERR,arg[iarg]);
+        iarg++;
+      }
+    } else if (strcmp(arg[iarg],"delta_mu") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix atom/swap command");
+      iarg++;
+      ndeltamutypes = 0;
+      while (iarg < narg) {
+        if (isalpha(arg[iarg][0])) break;
+        delta_mu[ndeltamutypes+2] = force->numeric(FLERR,arg[iarg]);
+        ndeltamutypes++;
+        iarg++;
+      }
     } else error->all(FLERR,"Illegal fix atom/swap command");
   }
 }
@@ -154,6 +174,10 @@ void FixAtomSwap::options(int narg, char **arg)
 
 FixAtomSwap::~FixAtomSwap()
 {
+  memory->destroy(type_list);
+  memory->destroy(delta_mu);
+  memory->destroy(qtype);
+  memory->destroy(sqrt_mass_ratio);
   if (regionflag) delete [] idregion;
   delete random_equal;
 }
@@ -177,39 +201,53 @@ void FixAtomSwap::init()
 
   int *type = atom->type;
 
-  if ((atom_swap_itype <= 0 || atom_swap_itype > atom->ntypes) ||
-      (atom_swap_jtype <= 0 || atom_swap_jtype > atom->ntypes))
-    error->all(FLERR,"Invalid atom type in fix atom/swap command");
-
-  if (atom->q_flag) {
-    bool firsti = true;
-    bool firstj = true;
-    for (int i = 0; i < atom->nlocal; i++) {
-      if (type[i] == atom_swap_itype) {
-        if (firsti) qitype = atom->q[i];
-        firsti = false;
-        if (qitype != atom->q[i])
-          error->all(FLERR,"All atoms of a swapped type must have the same charge.");
-      } else if (type[i] == atom_swap_jtype) {
-        if (firstj) qjtype = atom->q[i];
-        firstj = false;
-        if (qjtype != atom->q[i])
-          error->all(FLERR,"All atoms of a swapped type must have the same charge.");
+  if (nswaptypes < 2)
+    error->all(FLERR,"Must specify at least 2 types in fix atom/swap command");
+    
+  if (semi_grand_flag) {
+    if (atom->ntypes-1 != ndeltamutypes)
+      error->all(FLERR,"Need ntypes-1 delta_mu values in fix atom/swap command");
+  } else {
+    if (nswaptypes != 2)
+      error->all(FLERR,"Only 2 types allowed when not using semi-grand in fix atom/swap command");
+    if (ndeltamutypes != 0)
+      error->all(FLERR,"Delta_mu not allowed when not using semi-grand in fix atom/swap command");
+  }
+  
+  for (int iswaptype = 0; iswaptype < nswaptypes; iswaptype++)
+    if (type_list[iswaptype] <= 0 || type_list[iswaptype] > atom->ntypes)
+      error->all(FLERR,"Invalid atom type in fix atom/swap command");
+
+  memory->create(qtype,nswaptypes,"atom/swap:qtype");
+  for (int iswaptype = 0; iswaptype < nswaptypes; iswaptype++) {
+    if (atom->q_flag) {
+      bool first = true;
+      for (int i = 0; i < atom->nlocal; i++) {
+        if (type[i] == type_list[iswaptype]) {
+          if (first) qtype[iswaptype] = atom->q[i];
+          first = false;
+          if (qtype[iswaptype] != atom->q[i])
+            error->all(FLERR,"All atoms of a swapped type must have the same charge.");
+        }
       }
     }
   }
   
-  sqrt_mass_ratio_ij = sqrt(atom->mass[atom_swap_itype]/atom->mass[atom_swap_jtype]);
-  sqrt_mass_ratio_ji = sqrt(atom->mass[atom_swap_jtype]/atom->mass[atom_swap_itype]);
+  memory->create(sqrt_mass_ratio,atom->ntypes+1,atom->ntypes+1,"atom/swap:sqrt_mass_ratio");
+  for (int itype = 1; itype <= atom->ntypes; itype++)
+    for (int jtype = 1; jtype <= atom->ntypes; jtype++)
+      sqrt_mass_ratio[itype][jtype] = sqrt(atom->mass[itype]/atom->mass[jtype]);
   
   // check to see if itype and jtype cutoffs are the same
   // if not, reneighboring will be needed between swaps
   
   double **cutsq = force->pair->cutsq;
   unequal_cutoffs = false;
-  for (int ktype = 1; ktype <= atom->ntypes; ktype++)
-    if (cutsq[atom_swap_itype][ktype] != cutsq[atom_swap_jtype][ktype])
-      unequal_cutoffs = true;
+  for (int iswaptype = 0; iswaptype < nswaptypes; iswaptype++)
+    for (int jswaptype = 0; jswaptype < nswaptypes; jswaptype++)
+      for (int ktype = 1; ktype <= atom->ntypes; ktype++)
+        if (cutsq[type_list[iswaptype]][ktype] != cutsq[type_list[jswaptype]][ktype])
+          unequal_cutoffs = true;
   
   // check that no swappable atoms are in atom->firstgroup
   // swapping such an atom might not leave firstgroup atoms first
@@ -249,10 +287,15 @@ void FixAtomSwap::pre_exchange()
   neighbor->build();
   
   energy_stored = energy_full();
-  update_swap_atoms_list();
-
+  
   int nsuccess = 0;
-  for (int i = 0; i < ncycles; i++) nsuccess += attempt_swap();
+  if (semi_grand_flag) {
+    update_semi_grand_atoms_list();
+    for (int i = 0; i < ncycles; i++) nsuccess += attempt_semi_grand();
+  } else {
+    update_swap_atoms_list();
+    for (int i = 0; i < ncycles; i++) nsuccess += attempt_swap();
+  }
   
   nswap_attempts += ncycles;
   nswap_successes += nsuccess;
@@ -263,46 +306,90 @@ void FixAtomSwap::pre_exchange()
 /* ----------------------------------------------------------------------
 ------------------------------------------------------------------------- */
 
-int FixAtomSwap::attempt_swap()
+int FixAtomSwap::attempt_semi_grand()
 {
+  if (nswap == 0) return 0;
+
   double energy_before = energy_stored;
+
+  int itype,jtype,jswaptype;
+  double qtmp;
+
+  int i = pick_semi_grand_atom();
+  if (i >= 0) {
+    jswaptype = static_cast<int> (nswaptypes*random_equal->uniform());
+    jtype = type_list[jswaptype];
+    itype = atom->type[i];
+    while (itype == jtype) {
+      jswaptype = static_cast<int> (nswaptypes*random_equal->uniform());
+      jtype = type_list[jswaptype];
+    }
+    atom->type[i] = jtype;
+    if (atom->q_flag) { 
+      qtmp = atom->q[i];
+      atom->q[i] = qtype[jswaptype];
+    }
+  }
   
-  int i = -1;
-  int j = -1;
-  
-  if (semi_grand_flag) {
+  if (unequal_cutoffs) {
+    if (domain->triclinic) domain->x2lamda(atom->nlocal);
+    domain->pbc();
+    comm->exchange();
+    comm->borders();
+    if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
+    if (modify->n_pre_neighbor) modify->pre_neighbor();
+    neighbor->build();
+  } else {
+    comm->forward_comm_fix(this);
+  }
   
-    if (random_equal->uniform() < 0.5) {
-      if (niswap == 0) return 0;
-      i = pick_i_swap_atom();
+  double energy_after = energy_full();
+
+  if (random_equal->uniform() < 
+      exp(-beta*(energy_after - energy_before + 
+              delta_mu[jtype] - delta_mu[itype]))) {
+    update_semi_grand_atoms_list();
+    energy_stored = energy_after;
+    if (conserve_ke_flag) {
       if (i >= 0) {
-        atom->type[i] = atom_swap_jtype;
-        if (atom->q_flag) atom->q[i] = qjtype;
-      }
-    } else {
-      if (njswap == 0) return 0;
-      j = pick_j_swap_atom();
-      if (j >= 0) {
-        atom->type[j] = atom_swap_itype;
-        if (atom->q_flag) atom->q[j] = qitype;
+        atom->v[i][0] *= sqrt_mass_ratio[itype][jtype];
+        atom->v[i][1] *= sqrt_mass_ratio[itype][jtype];
+        atom->v[i][2] *= sqrt_mass_ratio[itype][jtype];
       }
     }
-    
+    return 1;
   } else {
-  
-    if ((niswap == 0) || (njswap == 0)) return 0;
-    i = pick_i_swap_atom();
-    j = pick_j_swap_atom();
-    
     if (i >= 0) {
-      atom->type[i] = atom_swap_jtype;
-      if (atom->q_flag) atom->q[i] = qjtype;
-    }
-    if (j >= 0) {
-      atom->type[j] = atom_swap_itype;
-      if (atom->q_flag) atom->q[j] = qitype;
+      atom->type[i] = itype;
+      if (atom->q_flag) atom->q[i] = qtmp;
     }
-    
+    energy_stored = energy_before;
+  } 
+  return 0;
+}
+
+
+/* ----------------------------------------------------------------------
+------------------------------------------------------------------------- */
+
+int FixAtomSwap::attempt_swap()
+{
+  if ((niswap == 0) || (njswap == 0)) return 0;
+  
+  double energy_before = energy_stored;
+
+  int i = pick_i_swap_atom();
+  int j = pick_j_swap_atom();
+  int itype = type_list[0];
+  int jtype = type_list[1];
+  
+  if (i >= 0) {
+    atom->type[i] = jtype;
+    if (atom->q_flag) atom->q[i] = qtype[1];
+  }
+  if (j >= 0) {
+    atom->type[j] = itype;
+    if (atom->q_flag) atom->q[j] = qtype[0];
   }
   
   if (unequal_cutoffs) {
@@ -325,28 +412,28 @@ int FixAtomSwap::attempt_swap()
     energy_stored = energy_after;
     if (conserve_ke_flag) {
       if (i >= 0) {
-        atom->v[i][0] *= sqrt_mass_ratio_ij;
-        atom->v[i][1] *= sqrt_mass_ratio_ij;
-        atom->v[i][2] *= sqrt_mass_ratio_ij;
+        atom->v[i][0] *= sqrt_mass_ratio[itype][jtype];
+        atom->v[i][1] *= sqrt_mass_ratio[itype][jtype];
+        atom->v[i][2] *= sqrt_mass_ratio[itype][jtype];
       }
       if (j >= 0) {
-        atom->v[j][0] *= sqrt_mass_ratio_ji;
-        atom->v[j][1] *= sqrt_mass_ratio_ji;
-        atom->v[j][2] *= sqrt_mass_ratio_ji;
+        atom->v[j][0] *= sqrt_mass_ratio[jtype][itype];
+        atom->v[j][1] *= sqrt_mass_ratio[jtype][itype];
+        atom->v[j][2] *= sqrt_mass_ratio[jtype][itype];
       }
     }
     return 1;
   } else {
     if (i >= 0) {
-      atom->type[i] = atom_swap_itype;
-      if (atom->q_flag) atom->q[i] = qitype;
+      atom->type[i] =  type_list[0];
+      if (atom->q_flag) atom->q[i] = qtype[0];
     }
     if (j >= 0) {
-      atom->type[j] = atom_swap_jtype;
-      if (atom->q_flag) atom->q[j] = qjtype;
+      atom->type[j] =  type_list[1];
+      if (atom->q_flag) atom->q[j] = qtype[1];
     }
     energy_stored = energy_before;
-  } 
+  }
   return 0;
 }
 
@@ -380,6 +467,22 @@ double FixAtomSwap::energy_full()
 /* ----------------------------------------------------------------------
 ------------------------------------------------------------------------- */
 
+int FixAtomSwap::pick_semi_grand_atom()
+{
+  int i = -1;
+  int iwhichglobal = static_cast<int> (nswap*random_equal->uniform());
+  if ((iwhichglobal >= nswap_before) &&
+      (iwhichglobal < nswap_before + nswap_local)) {
+    int iwhichlocal = iwhichglobal - nswap_before;
+    i = local_swap_atom_list[iwhichlocal];
+  }
+
+  return i;
+}
+
+/* ----------------------------------------------------------------------
+------------------------------------------------------------------------- */
+
 int FixAtomSwap::pick_i_swap_atom()
 {
   int i = -1;
@@ -409,6 +512,55 @@ int FixAtomSwap::pick_j_swap_atom()
   return j;
 }
 
+/* ----------------------------------------------------------------------
+   update the list of gas atoms
+------------------------------------------------------------------------- */
+
+void FixAtomSwap::update_semi_grand_atoms_list()
+{
+  int nlocal = atom->nlocal;
+  int *type = atom->type;
+  double **x = atom->x;
+      
+  if (nlocal > atom_swap_nmax) {
+    memory->sfree(local_swap_atom_list);
+    atom_swap_nmax = atom->nmax;
+    local_swap_atom_list = (int *) memory->smalloc(atom_swap_nmax*sizeof(int),
+     "MCSWAP:local_swap_atom_list");
+  }
+
+  nswap_local = 0;
+  
+  if (regionflag) {
+  
+    for (int i = 0; i < nlocal; i++) {
+      if (domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]) == 1) {
+        if (atom->mask[i] & groupbit) {
+          if (type[i] == type_list[0]) {
+            local_swap_atom_list[nswap_local] = i;
+            nswap_local++;
+          }
+        }
+      }
+    }
+
+  } else {
+    for (int i = 0; i < nlocal; i++) {
+      if (atom->mask[i] & groupbit) {
+        if (type[i] == type_list[0]) {
+          local_swap_atom_list[nswap_local] = i;
+          nswap_local++;
+        }
+      }
+    }
+  }
+
+  MPI_Allreduce(&nswap_local,&nswap,1,MPI_INT,MPI_SUM,world);
+  MPI_Scan(&nswap_local,&nswap_before,1,MPI_INT,MPI_SUM,world);
+  nswap_before -= nswap_local;
+}
+
+
 /* ----------------------------------------------------------------------
    update the list of gas atoms
 ------------------------------------------------------------------------- */
@@ -437,10 +589,10 @@ void FixAtomSwap::update_swap_atoms_list()
     for (int i = 0; i < nlocal; i++) {
       if (domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]) == 1) {
         if (atom->mask[i] & groupbit) {
-          if (type[i] == atom_swap_itype) {
+          if (type[i] ==  type_list[0]) {
             local_swap_iatom_list[niswap_local] = i;
             niswap_local++;
-          } else if (type[i] == atom_swap_jtype) {
+          } else if (type[i] ==  type_list[1]) {
             local_swap_jatom_list[njswap_local] = i;
             njswap_local++;
           }
@@ -451,10 +603,10 @@ void FixAtomSwap::update_swap_atoms_list()
   } else {
     for (int i = 0; i < nlocal; i++) {
       if (atom->mask[i] & groupbit) {
-        if (type[i] == atom_swap_itype) {
+        if (type[i] ==  type_list[0]) {
           local_swap_iatom_list[niswap_local] = i;
           niswap_local++;
-        } else if (type[i] == atom_swap_jtype) {
+        } else if (type[i] ==  type_list[1]) {
           local_swap_jatom_list[njswap_local] = i;
           njswap_local++;
         }
diff --git a/src/MC/fix_atom_swap.h b/src/MC/fix_atom_swap.h
index 50eaa63f71..c94f57ac86 100644
--- a/src/MC/fix_atom_swap.h
+++ b/src/MC/fix_atom_swap.h
@@ -32,10 +32,13 @@ class FixAtomSwap : public Fix {
   int setmask();
   void init();
   void pre_exchange();
+  int attempt_semi_grand();
   int attempt_swap();
   double energy_full();
+  int pick_semi_grand_atom();
   int pick_i_swap_atom();
   int pick_j_swap_atom();
+  void update_semi_grand_atoms_list();
   void update_swap_atoms_list();
   int pack_forward_comm(int, int *, double *, int, int *);
   void unpack_forward_comm(int, int, double *);
@@ -45,17 +48,24 @@ class FixAtomSwap : public Fix {
   void restart(char *);
 
  private:
-  int atom_swap_itype,atom_swap_jtype,nevery,seed;
+  int nevery,seed;
   int conserve_ke_flag;                   // yes = conserve ke, no = do not conserve ke
   int semi_grand_flag;                    // yes = semi-grand canonical, no = constant composition
   int ncycles;
-  int niswap,njswap;                      // # of swap atoms on all procs
+  int niswap,njswap;                      // # of i,j swap atoms on all procs
   int niswap_local,njswap_local;          // # of swap atoms on this proc
   int niswap_before,njswap_before;        // # of swap atoms on procs < this proc
+  int nswap;                              // # of swap atoms on all procs
+  int nswap_local;                        // # of swap atoms on this proc
+  int nswap_before;                       // # of swap atoms on procs < this proc
   int regionflag;                         // 0 = anywhere in box, 1 = specific region
   int iregion;                            // swap region
   char *idregion;                         // swap region id
 
+  int nswaptypes,ndeltamutypes;
+  int *type_list;
+  double *delta_mu;
+  
   double nswap_attempts;
   double nswap_successes;
 
@@ -63,11 +73,12 @@ class FixAtomSwap : public Fix {
   
   int atom_swap_nmax;
   double beta;
-  double qitype,qjtype;
+  double *qtype;
   double energy_stored;
-  double sqrt_mass_ratio_ij,sqrt_mass_ratio_ji;
+  double **sqrt_mass_ratio;
   int *local_swap_iatom_list;
   int *local_swap_jatom_list;
+  int *local_swap_atom_list;
 
   class RanPark *random_equal;
   
-- 
GitLab


From 35f215936e45361173e8ad9aea48aed6b581ed9a Mon Sep 17 00:00:00 2001
From: pscrozi <pscrozi@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 27 Jan 2015 19:39:06 +0000
Subject: [PATCH 143/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12993
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/fix_atom_swap.html | 218 +++++++++++++++++++----------------------
 doc/fix_atom_swap.txt  | 214 +++++++++++++++++++---------------------
 2 files changed, 203 insertions(+), 229 deletions(-)

diff --git a/doc/fix_atom_swap.html b/doc/fix_atom_swap.html
index 2a1d517a43..6ad468a649 100644
--- a/doc/fix_atom_swap.html
+++ b/doc/fix_atom_swap.html
@@ -9,153 +9,137 @@
 
 <HR>
 
-<H3>fix atom/swap command 
+<H3>fix atom_swap command 
 </H3>
 <P><B>Syntax:</B>
 </P>
-<PRE>fix ID group-ID atom/swap N X type_1 type_2 seed T keyword values ... 
+<PRE>fix ID group-ID atom_swap N X seed T keyword values ... 
 </PRE>
 <UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
 
-<LI>atom/swap = style name of this fix command 
+<LI>atom_swap = style name of this fix command 
 
 <LI>N = invoke this fix every N steps 
 
 <LI>X = number of swaps to attempt every N steps 
 
-<LI>type_1 = first atom type to swap 
-
-<LI>type_2 = second atom type to swap 
-
 <LI>seed = random # seed (positive integer) 
 
 <LI>T = scaling temperature of the MC swaps (temperature units) 
 
-<LI>zero or more keyword/value pairs may be appended to args 
+<LI>one or more keyword/value pairs may be appended to args 
 
-<LI>keyword = <I>ke</I> or <I>semi-grand</I> or <I>region</I> 
+<LI>keyword = <I>types</I> or <I>delta_mu</I> or <I>ke</I> or <I>semi-grand</I> or <I>region</I> 
 
-<PRE>  <I>ke</I> value = <I>no</I> or <I>yes</I>
+<PRE>  <I>types</I> values = two or more atom types
+  <I>delta_mu</I> values = number_of_types-1 relative chemical potentials
+  <I>ke</I> value = <I>no</I> or <I>yes</I>
     <I>no</I> = no conservation of kinetic energy after atom swaps
     <I>yes</I> = kinetic energy is conserved after atom swaps
   <I>semi-grand</I> value = <I>no</I> or <I>yes</I>
     <I>no</I> = particle type counts and fractions conserved
     <I>yes</I> = semi-grand canonical ensemble, particle fractions not conserved
   <I>region</I> value = region-ID
-    region-ID = ID of region to use as a swap volume 
+    region-ID = ID of region to use as an exchange/move volume 
 </PRE>
 
 </UL>
 <P><B>Examples:</B>
 </P>
-<PRE>fix 2 all atom/swap 1 1 1 2 29494 300.0 ke no
-fix atom_swap_fix all atom/swap 100 1 5 6 12345 298.0 region my_swap_region 
+<PRE>fix 2 all atom/swap 1 1 29494 300.0 ke no types 1 2
+fix atom_swap_fix all atom/swap 100 1 12345 298.0 region my_swap_region types 5 6 
+fix SGMC all atom/swap 1 100 345 1.0 semi-grand yes types 1 2 3 delta_mu 4.3 -5.0 
 </PRE>
 <P><B>Description:</B>
 </P>
-<P>This fix performs Monte Carlo swaps of atoms of one type with atoms of
-a second type.  The specified temperature <I>T</I> is used to scale the
-energy in the criterion for accepting or rejecting each swap.  The fix
-is invoked once every <I>N</I> steps.  Each time the fix is invoked <I>X</I>
-swap attempts are made, one after the other, bewteen pairs of randomly
-selected atoms.  Two attributes of the atoms in the pair are swapped:
-the atom type and the atom charge (if defined).  Each attempted swap
-is accepted or rejected based on the Metropolis criterion using the
-Boltzmann factor exp(-Edelta / kT), where Edelta is the change in the
-system potential energy due to the swap, k is the Boltzmann constant,
-and <I>T</I> is the specified temperature.
-</P>
-<P>In addition to the MC swaps, atoms in the simulation domain will move
-via normal dynamic timestepping if a time integration fix is defined,
-e.g. <A HREF = "fix_nvt.html">fix_nvt</A>, which will result in a hybrid MC+MD
-simulation.  If a swap produces a poorly equilibrated system, a
-smaller-than-usual timestep size may be needed when running such a
-simulation.
-</P>
-<P>The <I>ke</I> keyword can be set to <I>no</I> to turn off kinetic energy 
-conservation for swaps. The default is <I>yes</I>, which means that swapped
-atoms have their velocities scaled by the ratio of the masses of the 
-swapped atom types. This ensures that the kinetic energy of each atom 
-is the same after the swap as it was before the swap, even though the 
-atom masses have changed.
+<P>This fix performs Monte Carlo swaps of atoms of one given atom type with atoms
+of the other given atom types. The specified T is used in the Metropolis criterion
+dictating swap probabilities. 
 </P>
-<P>The <I>semi-grand</I> keyword can be set to <I>yes</I> to switch to the semi-grand 
-canonical ensemble, meaning that the total number of each particle type
-does not need to be conserved. The default is <I>no</I>, which means that the 
-only kind of swap allowed exchanges an atom of type_1 with an atom of type_2.
-In other words, the relative mole fractions of the swapped atoms remains
-constant. Whereas in the semi-grand canonical ensemble, the composition of 
-the system can change. Particles of type_1 can independently be converted
-to type_2, and particles of type_2 can independently be converted to type_1.
-Swaps in each direction are attempted half of the time.
-</P>
-<P>If the <I>region</I> keyword is not used, all atoms of <I>type_1</I> and
-<I>type_2</I> which are in the specified group are candidates for swapping.
-If the <I>region</I> keyword is used, swappable atoms must also be in the
-specified region.  Each time a swap is performed one random atom is
-chosen from the list of candidate <I>type_1</I> atoms, and one random atom
-from the list of candidate <I>type_2</I> atoms.  A pair of swapped atoms
-can thus be far apart geometrically.  If multiple swaps are attempted
-in the same timestep, an individual atom may be swapped multiple
-times.
-</P>
-<P>An additional requirement for charged systems is that all swappable
-atoms of <I>type_1</I> must have the same charge, and likewise for <I>type_2</I>.
-Atoms of <I>type_1</I> need not have the same charge as atoms of <I>type_2</I>.
-</P>
-<P>Note that this fix computes total potential energies before and after
-attempted swaps, so even systems with complicated potential energy
-calculations can be used, including the following:
-</P>
-<UL><LI>long-range electrostatics (KSpace)
-<LI>many-body pair styles
-<LI>hybrid pair styles
-<LI>EAM pair styles
-<LI>triclinic systems 
-</UL>
-<P>Some fixes have an associated potential energy.  Currently, the
-potential energy contribution due to these fixes is not included in
-the Metropolis criterion dictating atom swap probabilities. Examples
-of such fixes include: <A HREF = "fix_efield.html">efield</A>,
-<A HREF = "fix_gravity.html">gravity</A>, <A HREF = "fix_addforce.html">addforce</A>,
-<A HREF = "fix_restrain.html">restrain</A>, and <A HREF = "fix_wall.html">wall fixes</A>.
-</P>
-<P>IMPORTANT NOTE: During the swaps performed within a single timestep,
-this fix performs minimal communication to update the state of the
-system.  If the cutoff distance for all type pairs, as defined by the
-<A HREF = "pair_style.html">pair_style</A> is the same, the neighbor list does not
-need to be rebuilt when a swap takes place.  The CPU cost per swap
-will then be equivalent to roughly a single MD timestep.  If the
-cutoff distances are not the same for all type pairs, then the
-neighbor list will be rebuilt, and the CPU cost per swap will be
-higher.
+<P>Perform X swaps of atoms of one type with atoms of another type according to a
+Monte Carlo probability. Swap candidates must be in the fix group, must be in
+the region (if specified), and must be of one of the listed types. Swaps are
+attempted between candidates that are chosen randomly with equal probability 
+among the candidate atoms. Swaps are not attempted between atoms of the same 
+type since nothing would happen.
 </P>
-<HR>
-
-<P>IMPORTANT NOTE: If you only wish to use this fix to relax a system
-without dynamics, e.g. to model surface segregation in an alloy, then
-you do not need to define a time integration fix.  In this scenario an
-MC-only simulation can be run in a single timestep or multiple
-timesteps as follows:
+<P>All atoms in the simulation domain can be moved using regular time 
+integration displacements, e.g. via <A HREF = "fix_nvt.html">fix_nvt</A>, resulting
+in a hybrid MC+MD simulation. A smaller-than-usual timestep size 
+may be needed when running such a hybrid simulation, especially if 
+the swapped atoms are not well equilibrated.
 </P>
-<PRE>fix mc all atom/swap 1 100000 ... 
-run 1 
-</PRE>
-<P>or 
+<P>The <I>types</I> keyword is required. At least two atom types must be specified.
 </P>
-<PRE>fix mc all atom/swap 1 1000 ... 
-run 100 
-</PRE>
-<P>In the first case, 100000 swaps are attempted in the first (only)
-timestep.  A neighbor list will only be built once, which is
-sufficient since atoms are not moving.
+<P>The <I>ke</I> keyword can be set to <I>no</I> to turn off kinetic energy conservation 
+for swaps. The default is <I>yes</I>, which means that swapped atoms have their 
+velocities scaled by the ratio of the masses of the swapped atom types. This
+ensures that the kinetic energy of each atom is the same after the swap as it 
+was before the swap, even though the atom masses have changed.
 </P>
-<P>In the second case, the same 100000 swaps are spread across 100
-timesteps.  This will require 100 neighbor list builds (once each time
-the fix is invoked, which should still be relatively cheap), but also
-allows you to monitor or analyze various quantities such as the
-evolution of the system energy as a function of timestep, as if the
-system were evolving over time.
+<P>The <I>semi-grand</I> keyword can be set to <I>yes</I> to switch to the semi-grand 
+canonical ensemble, meaning that the total number of each particle type
+does not need to be conserved. The default is <I>no</I>, which means that the 
+only kind of swap allowed exchanges an atom of one type with an atom of a 
+different given type. In other words, the relative mole fractions of the 
+swapped atoms remains constant. Whereas in the semi-grand canonical ensemble,
+the composition of the system can change. Note that when using <I>semi-grand</I>,
+all atoms in the fix group are eligible for attempted conversion to one of
+the given types, even if its current type is not one of the given types. 
+An attempt is made to switch the selected atom to one of the listed 
+<I>types</I> with equal probability. Acceptance of each attempt depends upon the
+Metropolis criterion.
+</P>
+<P>The <I>delta_mu</I> keyword allows users to specify non-zero chemical potentials
+for each of the atom types. All chemical potentials are relative to the first
+atom type, so no value is given for the first atom type. These parameters are
+useful for semi-grand canonical ensemble simulations where it may be 
+desirable to actively control the composition of the system. When given,
+there must be ntypes-1 values given, where ntypes is the number of atom
+types in the simulated system. Note that a value for delta_mu is required for
+all atom types when using <I>semi-grand</I>, even for atom types not listed 
+following the <I>types</I> keyword. This is because when using <I>semi-grand</I>, it is
+possible that any of the atom types in the system could be part of the fix
+group and therefore are eligible for swapping to one of the listed atom types.
+</P>
+<P>This command may optionally use the <I>region</I> keyword to define
+swap volume.  The specified region must have been 
+previously defined with a <A HREF = "region.html">region</A> command.  It must be 
+defined with side = <I>in</I>.  Swap attempts occur only between atoms that
+are both within the specified region. Swaps are not otherwise attempted.
+</P>
+<P>You should ensure you do not swap atoms belonging to a molecule, or
+LAMMPS will soon generate an error when it tries to find those atoms.
+LAMMPS will warn you if any of the atoms eligible for swapping have a
+non-zero molecule ID, but does not check for this at the time of
+swapping.
+</P>
+<P>This fix checks to ensure all atoms of the given types have the same
+atomic charge. LAMMPS doesn't enforce this in general, but it is 
+needed for this fix to simplify the swapping procedure. Successful swaps
+will swap the atom type and charge of the swapped atoms.
+</P>
+<P>Since this fix computes total potential energies before and after
+proposed swaps, so even complicated potential energy calculations are 
+OK, including the following:
+</P>
+<UL><LI>  long-range electrostatics (kspace)
+<LI>  many body pair styles
+<LI>  hybrid pair styles
+<LI>  eam pair styles
+<LI>  triclinic systems 
+<LI>  need to include potential energy contributions from other fixes 
+</UL>
+<P>Some fixes have an associated potential energy. Examples of such fixes
+include: <A HREF = "fix_efield.html">efield</A>, <A HREF = "fix_gravity.html">gravity</A>, 
+<A HREF = "fix_addforce.html">addforce</A>, <A HREF = "fix_langevin.html">langevin</A>, 
+<A HREF = "fix_restrain.html">restrain</A>, <A HREF = "fix_temp_berendsen.html">temp/berendsen</A>, 
+<A HREF = "fix_temp_rescale.html">temp/rescale</A>, and <A HREF = "fix_wall.html">wall fixes</A>. 
+For that energy to be included in the total potential energy of the 
+system (the quantity used when performing GCMC moves),
+you MUST enable the <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option for
+that fix.  The doc pages for individual <A HREF = "fix.html">fix</A> commands
+specify if this should be done.
 </P>
 <P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
 </P>
@@ -190,13 +174,15 @@ LAMMPS</A> section for more info.
 </P>
 <P><B>Related commands:</B>
 </P>
-<P><A HREF = "fix_bond_swap.html">fix bond/swap</A>, <A HREF = "fix_nvt.html">fix_nvt</A>,
-<A HREF = "neighbor.html">neighbor</A>, <A HREF = "fix_deposit.html">fix_deposit</A>,
-<A HREF = "fix_evaporate.html">fix_evaporate</A>, <A HREF = "delete_atoms.html">delete_atoms</A>,
-<A HREF = "fix_gcmc.html">fix_gcmc</A>
+<P><A HREF = "fix_nvt.html">fix_nvt</A>, <A HREF = "neighbor.html">neighbor</A>, 
+<A HREF = "fix_deposit.html">fix_deposit</A>, <A HREF = "fix_evaporate.html">fix_evaporate</A>,
+<A HREF = "delete_atoms.html">delete_atoms</A>, <A HREF = "fix_gcmc.html">fix_gcmc</A>
 </P>
 <P><B>Default:</B>
 </P>
-<P>The option defaults are ke = yes, semi-grand = no.
+<P>The option defaults are ke = yes, semi-grand = no, delta_mu = 0.0 for 
+all atom types.
 </P>
+<HR>
+
 </HTML>
diff --git a/doc/fix_atom_swap.txt b/doc/fix_atom_swap.txt
index edc5edbd03..0edc461b16 100644
--- a/doc/fix_atom_swap.txt
+++ b/doc/fix_atom_swap.txt
@@ -6,22 +6,22 @@
 
 :line
 
-fix atom/swap command :h3
+fix atom_swap command :h3
 
 [Syntax:]
 
-fix ID group-ID atom/swap N X type_1 type_2 seed T keyword values ... :pre
+fix ID group-ID atom_swap N X seed T keyword values ... :pre
 
 ID, group-ID are documented in "fix"_fix.html command :ulb,l
-atom/swap = style name of this fix command :l
+atom_swap = style name of this fix command :l
 N = invoke this fix every N steps :l
 X = number of swaps to attempt every N steps :l
-type_1 = first atom type to swap :l
-type_2 = second atom type to swap :l
 seed = random # seed (positive integer) :l
 T = scaling temperature of the MC swaps (temperature units) :l
-zero or more keyword/value pairs may be appended to args :l
-keyword = {ke} or {semi-grand} or {region} :l
+one or more keyword/value pairs may be appended to args :l
+keyword = {types} or {delta_mu} or {ke} or {semi-grand} or {region} :l
+  {types} values = two or more atom types
+  {delta_mu} values = number_of_types-1 relative chemical potentials
   {ke} value = {no} or {yes}
     {no} = no conservation of kinetic energy after atom swaps
     {yes} = kinetic energy is conserved after atom swaps
@@ -29,119 +29,105 @@ keyword = {ke} or {semi-grand} or {region} :l
     {no} = particle type counts and fractions conserved
     {yes} = semi-grand canonical ensemble, particle fractions not conserved
   {region} value = region-ID
-    region-ID = ID of region to use as a swap volume :pre
+    region-ID = ID of region to use as an exchange/move volume :pre
 :ule
 
 [Examples:]
 
-fix 2 all atom/swap 1 1 1 2 29494 300.0 ke no
-fix atom_swap_fix all atom/swap 100 1 5 6 12345 298.0 region my_swap_region :pre
+fix 2 all atom/swap 1 1 29494 300.0 ke no types 1 2
+fix atom_swap_fix all atom/swap 100 1 12345 298.0 region my_swap_region types 5 6 
+fix SGMC all atom/swap 1 100 345 1.0 semi-grand yes types 1 2 3 delta_mu 4.3 -5.0 :pre
 
 [Description:]
 
-This fix performs Monte Carlo swaps of atoms of one type with atoms of
-a second type.  The specified temperature {T} is used to scale the
-energy in the criterion for accepting or rejecting each swap.  The fix
-is invoked once every {N} steps.  Each time the fix is invoked {X}
-swap attempts are made, one after the other, bewteen pairs of randomly
-selected atoms.  Two attributes of the atoms in the pair are swapped:
-the atom type and the atom charge (if defined).  Each attempted swap
-is accepted or rejected based on the Metropolis criterion using the
-Boltzmann factor exp(-Edelta / kT), where Edelta is the change in the
-system potential energy due to the swap, k is the Boltzmann constant,
-and {T} is the specified temperature.
-
-In addition to the MC swaps, atoms in the simulation domain will move
-via normal dynamic timestepping if a time integration fix is defined,
-e.g. "fix_nvt"_fix_nvt.html, which will result in a hybrid MC+MD
-simulation.  If a swap produces a poorly equilibrated system, a
-smaller-than-usual timestep size may be needed when running such a
-simulation.
-
-The {ke} keyword can be set to {no} to turn off kinetic energy 
-conservation for swaps. The default is {yes}, which means that swapped
-atoms have their velocities scaled by the ratio of the masses of the 
-swapped atom types. This ensures that the kinetic energy of each atom 
-is the same after the swap as it was before the swap, even though the 
-atom masses have changed.
+This fix performs Monte Carlo swaps of atoms of one given atom type with atoms
+of the other given atom types. The specified T is used in the Metropolis criterion
+dictating swap probabilities. 
 
-The {semi-grand} keyword can be set to {yes} to switch to the semi-grand 
-canonical ensemble, meaning that the total number of each particle type
-does not need to be conserved. The default is {no}, which means that the 
-only kind of swap allowed exchanges an atom of type_1 with an atom of type_2.
-In other words, the relative mole fractions of the swapped atoms remains
-constant. Whereas in the semi-grand canonical ensemble, the composition of 
-the system can change. Particles of type_1 can independently be converted
-to type_2, and particles of type_2 can independently be converted to type_1.
-Swaps in each direction are attempted half of the time.
-
-If the {region} keyword is not used, all atoms of {type_1} and
-{type_2} which are in the specified group are candidates for swapping.
-If the {region} keyword is used, swappable atoms must also be in the
-specified region.  Each time a swap is performed one random atom is
-chosen from the list of candidate {type_1} atoms, and one random atom
-from the list of candidate {type_2} atoms.  A pair of swapped atoms
-can thus be far apart geometrically.  If multiple swaps are attempted
-in the same timestep, an individual atom may be swapped multiple
-times.
-
-An additional requirement for charged systems is that all swappable
-atoms of {type_1} must have the same charge, and likewise for {type_2}.
-Atoms of {type_1} need not have the same charge as atoms of {type_2}.
-
-Note that this fix computes total potential energies before and after
-attempted swaps, so even systems with complicated potential energy
-calculations can be used, including the following:
-
-long-range electrostatics (KSpace)
-many-body pair styles
-hybrid pair styles
-EAM pair styles
-triclinic systems :ul
-
-Some fixes have an associated potential energy.  Currently, the
-potential energy contribution due to these fixes is not included in
-the Metropolis criterion dictating atom swap probabilities. Examples
-of such fixes include: "efield"_fix_efield.html,
-"gravity"_fix_gravity.html, "addforce"_fix_addforce.html,
-"restrain"_fix_restrain.html, and "wall fixes"_fix_wall.html.
-
-IMPORTANT NOTE: During the swaps performed within a single timestep,
-this fix performs minimal communication to update the state of the
-system.  If the cutoff distance for all type pairs, as defined by the
-"pair_style"_pair_style.html is the same, the neighbor list does not
-need to be rebuilt when a swap takes place.  The CPU cost per swap
-will then be equivalent to roughly a single MD timestep.  If the
-cutoff distances are not the same for all type pairs, then the
-neighbor list will be rebuilt, and the CPU cost per swap will be
-higher.
-
-:line
-
-IMPORTANT NOTE: If you only wish to use this fix to relax a system
-without dynamics, e.g. to model surface segregation in an alloy, then
-you do not need to define a time integration fix.  In this scenario an
-MC-only simulation can be run in a single timestep or multiple
-timesteps as follows:
+Perform X swaps of atoms of one type with atoms of another type according to a
+Monte Carlo probability. Swap candidates must be in the fix group, must be in
+the region (if specified), and must be of one of the listed types. Swaps are
+attempted between candidates that are chosen randomly with equal probability 
+among the candidate atoms. Swaps are not attempted between atoms of the same 
+type since nothing would happen.
 
-fix mc all atom/swap 1 100000 ... 
-run 1 :pre
+All atoms in the simulation domain can be moved using regular time 
+integration displacements, e.g. via "fix_nvt"_fix_nvt.html, resulting
+in a hybrid MC+MD simulation. A smaller-than-usual timestep size 
+may be needed when running such a hybrid simulation, especially if 
+the swapped atoms are not well equilibrated.
 
-or 
+The {types} keyword is required. At least two atom types must be specified.
 
-fix mc all atom/swap 1 1000 ... 
-run 100 :pre
+The {ke} keyword can be set to {no} to turn off kinetic energy conservation 
+for swaps. The default is {yes}, which means that swapped atoms have their 
+velocities scaled by the ratio of the masses of the swapped atom types. This
+ensures that the kinetic energy of each atom is the same after the swap as it 
+was before the swap, even though the atom masses have changed.
 
-In the first case, 100000 swaps are attempted in the first (only)
-timestep.  A neighbor list will only be built once, which is
-sufficient since atoms are not moving.
-
-In the second case, the same 100000 swaps are spread across 100
-timesteps.  This will require 100 neighbor list builds (once each time
-the fix is invoked, which should still be relatively cheap), but also
-allows you to monitor or analyze various quantities such as the
-evolution of the system energy as a function of timestep, as if the
-system were evolving over time.
+The {semi-grand} keyword can be set to {yes} to switch to the semi-grand 
+canonical ensemble, meaning that the total number of each particle type
+does not need to be conserved. The default is {no}, which means that the 
+only kind of swap allowed exchanges an atom of one type with an atom of a 
+different given type. In other words, the relative mole fractions of the 
+swapped atoms remains constant. Whereas in the semi-grand canonical ensemble,
+the composition of the system can change. Note that when using {semi-grand},
+all atoms in the fix group are eligible for attempted conversion to one of
+the given types, even if its current type is not one of the given types. 
+An attempt is made to switch the selected atom to one of the listed 
+{types} with equal probability. Acceptance of each attempt depends upon the
+Metropolis criterion.
+
+The {delta_mu} keyword allows users to specify non-zero chemical potentials
+for each of the atom types. All chemical potentials are relative to the first
+atom type, so no value is given for the first atom type. These parameters are
+useful for semi-grand canonical ensemble simulations where it may be 
+desirable to actively control the composition of the system. When given,
+there must be ntypes-1 values given, where ntypes is the number of atom
+types in the simulated system. Note that a value for delta_mu is required for
+all atom types when using {semi-grand}, even for atom types not listed 
+following the {types} keyword. This is because when using {semi-grand}, it is
+possible that any of the atom types in the system could be part of the fix
+group and therefore are eligible for swapping to one of the listed atom types.
+
+This command may optionally use the {region} keyword to define
+swap volume.  The specified region must have been 
+previously defined with a "region"_region.html command.  It must be 
+defined with side = {in}.  Swap attempts occur only between atoms that
+are both within the specified region. Swaps are not otherwise attempted.
+
+You should ensure you do not swap atoms belonging to a molecule, or
+LAMMPS will soon generate an error when it tries to find those atoms.
+LAMMPS will warn you if any of the atoms eligible for swapping have a
+non-zero molecule ID, but does not check for this at the time of
+swapping.
+
+This fix checks to ensure all atoms of the given types have the same
+atomic charge. LAMMPS doesn't enforce this in general, but it is 
+needed for this fix to simplify the swapping procedure. Successful swaps
+will swap the atom type and charge of the swapped atoms.
+
+Since this fix computes total potential energies before and after
+proposed swaps, so even complicated potential energy calculations are 
+OK, including the following:
+
+  long-range electrostatics (kspace)
+  many body pair styles
+  hybrid pair styles
+  eam pair styles
+  triclinic systems 
+  need to include potential energy contributions from other fixes :ul
+
+Some fixes have an associated potential energy. Examples of such fixes
+include: "efield"_fix_efield.html, "gravity"_fix_gravity.html, 
+"addforce"_fix_addforce.html, "langevin"_fix_langevin.html, 
+"restrain"_fix_restrain.html, "temp/berendsen"_fix_temp_berendsen.html, 
+"temp/rescale"_fix_temp_rescale.html, and "wall fixes"_fix_wall.html. 
+For that energy to be included in the total potential energy of the 
+system (the quantity used when performing GCMC moves),
+you MUST enable the "fix_modify"_fix_modify.html {energy} option for
+that fix.  The doc pages for individual "fix"_fix.html commands
+specify if this should be done.
 
 [Restart, fix_modify, output, run start/stop, minimize info:]
 
@@ -176,11 +162,13 @@ LAMMPS"_Section_start.html#start_3 section for more info.
 
 [Related commands:]
 
-"fix bond/swap"_fix_bond_swap.html, "fix_nvt"_fix_nvt.html,
-"neighbor"_neighbor.html, "fix_deposit"_fix_deposit.html,
-"fix_evaporate"_fix_evaporate.html, "delete_atoms"_delete_atoms.html,
-"fix_gcmc"_fix_gcmc.html
+"fix_nvt"_fix_nvt.html, "neighbor"_neighbor.html, 
+"fix_deposit"_fix_deposit.html, "fix_evaporate"_fix_evaporate.html,
+"delete_atoms"_delete_atoms.html, "fix_gcmc"_fix_gcmc.html
 
 [Default:]
 
-The option defaults are ke = yes, semi-grand = no.
+The option defaults are ke = yes, semi-grand = no, delta_mu = 0.0 for 
+all atom types.
+
+:line
-- 
GitLab


From 94cd2118c75422954396b7565930b077d80eec66 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 27 Jan 2015 23:55:36 +0000
Subject: [PATCH 144/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12994
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/ASPHERE/compute_temp_asphere.cpp |  8 ++++++--
 src/comm.cpp                         |  2 +-
 src/compute_temp_sphere.cpp          |  8 ++++++--
 src/fix_store.cpp                    | 16 ++++++++++++++++
 src/fix_store.h                      |  1 +
 src/lammps.cpp                       |  3 ++-
 6 files changed, 32 insertions(+), 6 deletions(-)

diff --git a/src/ASPHERE/compute_temp_asphere.cpp b/src/ASPHERE/compute_temp_asphere.cpp
index 61431d54d4..34b7a4aac3 100755
--- a/src/ASPHERE/compute_temp_asphere.cpp
+++ b/src/ASPHERE/compute_temp_asphere.cpp
@@ -116,10 +116,14 @@ void ComputeTempAsphere::init()
       error->all(FLERR,"Bias compute does not calculate a velocity bias");
     if (tbias->igroup != igroup)
       error->all(FLERR,"Bias compute group does not match compute group");
-    tbias->init();
-    tbias->setup();
     if (strcmp(tbias->style,"temp/region") == 0) tempbias = 2;
     else tempbias = 1;
+
+    // init and setup bias compute because
+    // this compute's setup()->dof_compute() may be called first
+
+    tbias->init();
+    tbias->setup();
   }
 }
 
diff --git a/src/comm.cpp b/src/comm.cpp
index 6d69bb853f..bf20d61fd0 100644
--- a/src/comm.cpp
+++ b/src/comm.cpp
@@ -629,7 +629,7 @@ int Comm::binary(double value, int n, double *vec)
    if self=1 (default), then callback() is invoked on final iteration
      using original inbuf, which may have been updated
    for non-NULL outbuf, final updated inbuf is copied to it
-     outbuf = inbuf is OK
+     ok to specify outbuf = inbuf
 ------------------------------------------------------------------------- */
 
 void Comm::ring(int n, int nper, void *inbuf, int messtag,
diff --git a/src/compute_temp_sphere.cpp b/src/compute_temp_sphere.cpp
index 5e5a9c88e7..b80836e27d 100644
--- a/src/compute_temp_sphere.cpp
+++ b/src/compute_temp_sphere.cpp
@@ -97,10 +97,14 @@ void ComputeTempSphere::init()
       error->all(FLERR,"Bias compute does not calculate a velocity bias");
     if (tbias->igroup != igroup)
       error->all(FLERR,"Bias compute group does not match compute group");
-    tbias->init();
-    tbias->setup();
     if (strcmp(tbias->style,"temp/region") == 0) tempbias = 2;
     else tempbias = 1;
+
+    // init and setup bias compute because
+    // this compute's setup()->dof_compute() may be called first
+
+    tbias->init();
+    tbias->setup();
   }
 }
 
diff --git a/src/fix_store.cpp b/src/fix_store.cpp
index 45eeaaa502..e0dd82773d 100644
--- a/src/fix_store.cpp
+++ b/src/fix_store.cpp
@@ -28,6 +28,8 @@ FixStore::FixStore(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
 {
   if (narg != 5) error->all(FLERR,"Illegal fix store command");
 
+  create_attribute = 1;
+
   // syntax: id group style 0/1 nvalue
   // 0/1 flag = not-store or store values in restart file
 
@@ -189,3 +191,17 @@ int FixStore::size_restart(int nlocal)
 {
   return nvalues+1;
 }
+
+/* ----------------------------------------------------------------------
+   initialize one atom's vector/array values, called when atom is created
+   value of 0.0 may not be desired value, but will be unitialized otherwise
+     e.g. by compute msd on group all
+------------------------------------------------------------------------- */
+
+void FixStore::set_arrays(int i)
+{
+  if (vecflag) 
+    vstore[i] = 0.0;
+  else
+    for (int m = 0; m < nvalues; m++) astore[i][m] = 0.0;
+}
diff --git a/src/fix_store.h b/src/fix_store.h
index dab9899906..5b59ea900e 100644
--- a/src/fix_store.h
+++ b/src/fix_store.h
@@ -42,6 +42,7 @@ class FixStore : public Fix {
   void unpack_restart(int, int);
   int size_restart(int);
   int maxsize_restart();
+  void set_arrays(int);
 
  private:
   int nvalues;                  // total # of values per atom
diff --git a/src/lammps.cpp b/src/lammps.cpp
index ea927ea0f4..702946d7ea 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -249,7 +249,8 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
   // sum of procs in all worlds must equal total # of procs
 
   if (!universe->consistent())
-    error->universe_all(FLERR,"Processor partitions are inconsistent");
+    error->universe_all(FLERR,"Processor partitions do not match "
+                        "number of allocated processors");
 
   // universe cannot use stdin for input file
 
-- 
GitLab


From 3eb045688bf4c7d2d7c76579b23325e4c55e30e6 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 27 Jan 2015 23:56:51 +0000
Subject: [PATCH 145/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12995
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/RIGID/fix_shake.cpp | 1 -
 1 file changed, 1 deletion(-)

diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp
index 570e721819..a03b394eea 100644
--- a/src/RIGID/fix_shake.cpp
+++ b/src/RIGID/fix_shake.cpp
@@ -2413,7 +2413,6 @@ void FixShake::copy_arrays(int i, int j, int delflag)
   }
 }
 
-
 /* ----------------------------------------------------------------------
    initialize one atom's array values, called when atom is created
 ------------------------------------------------------------------------- */
-- 
GitLab


From 86daf16069dc1247f54ee72b8c95dd0d281fcfdc Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 28 Jan 2015 15:55:56 +0000
Subject: [PATCH 146/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12996
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/GRANULAR/fix_pour.cpp      |  6 +-----
 src/MC/fix_gcmc.cpp            | 20 ++++----------------
 src/MISC/fix_deposit.cpp       |  5 +----
 src/USER-FEP/fix_adapt_fep.cpp | 11 +++++++++++
 src/USER-FEP/fix_adapt_fep.h   |  1 +
 src/compute.cpp                |  1 +
 src/compute.h                  |  3 +++
 src/compute_displace_atom.cpp  | 14 ++++++++++++++
 src/compute_displace_atom.h    |  1 +
 src/compute_msd.cpp            | 14 ++++++++++++++
 src/compute_msd.h              |  1 +
 src/compute_vacf.cpp           | 15 +++++++++++++++
 src/compute_vacf.h             |  1 +
 src/create_atoms.cpp           | 14 +++++++++++++-
 src/fix_adapt.cpp              | 11 +++++++++++
 src/fix_adapt.h                |  1 +
 src/fix_store.cpp              | 16 ----------------
 src/fix_store.h                |  1 -
 src/modify.cpp                 | 20 ++++++++++++++++++++
 src/modify.h                   |  1 +
 src/read_dump.cpp              | 18 ++++++++++++++++--
 src/variable.cpp               | 25 +++++++++++++++++--------
 src/variable.h                 |  3 ++-
 23 files changed, 149 insertions(+), 54 deletions(-)

diff --git a/src/GRANULAR/fix_pour.cpp b/src/GRANULAR/fix_pour.cpp
index f2dd25b2f9..fa14c58eec 100644
--- a/src/GRANULAR/fix_pour.cpp
+++ b/src/GRANULAR/fix_pour.cpp
@@ -463,9 +463,6 @@ void FixPour::pre_exchange()
   double radtmp,delx,dely,delz,rsq,radsum,rn,h;
   double coord[3];
 
-  int nfix = modify->nfix;
-  Fix **fix = modify->fix;
-
   double denstmp;
   double *sublo = domain->sublo;
   double *subhi = domain->subhi;
@@ -642,8 +639,7 @@ void FixPour::pre_exchange()
           atom->radius[n] = radtmp;
           atom->rmass[n] = 4.0*MY_PI/3.0 * radtmp*radtmp*radtmp * denstmp;
         } else atom->add_molecule_atom(onemols[imol],m,n,maxtag_all);
-        for (j = 0; j < nfix; j++)
-          if (fix[j]->create_attribute) fix[j]->set_arrays(n);
+        modify->create_attribute(n);
       }
     }
 
diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp
index f68430337e..76129569d4 100644
--- a/src/MC/fix_gcmc.cpp
+++ b/src/MC/fix_gcmc.cpp
@@ -755,11 +755,7 @@ void FixGCMC::attempt_atomic_insertion()
       atom->v[m][0] = random_unequal->gaussian()*sigma;
       atom->v[m][1] = random_unequal->gaussian()*sigma;
       atom->v[m][2] = random_unequal->gaussian()*sigma;
-
-      int nfix = modify->nfix;
-      Fix **fix = modify->fix;
-      for (int j = 0; j < nfix; j++)
-        if (fix[j]->create_attribute) fix[j]->set_arrays(m);
+      modify->create_attribute(m);
 
       success = 1;
     }
@@ -1105,9 +1101,7 @@ void FixGCMC::attempt_molecule_insertion()
         atom->v[m][2] = vnew[2];
         
         atom->add_molecule_atom(onemols[imol],i,m,maxtag_all);
-        for (int j = 0; j < nfix; j++)
-          if (fix[j]->create_attribute) fix[j]->set_arrays(m);
-
+        modify->create_attribute(m);
       }
     }
 
@@ -1341,11 +1335,7 @@ void FixGCMC::attempt_atomic_insertion_full()
     atom->v[m][1] = random_unequal->gaussian()*sigma;
     atom->v[m][2] = random_unequal->gaussian()*sigma;
     if (charge_flag) atom->q[m] = charge;
-    
-    int nfix = modify->nfix;
-    Fix **fix = modify->fix;
-    for (int j = 0; j < nfix; j++)
-      if (fix[j]->create_attribute) fix[j]->set_arrays(m);
+    modify->create_attribute(m);
   }
 
   atom->natoms++;
@@ -1698,9 +1688,7 @@ void FixGCMC::attempt_molecule_insertion_full()
       atom->v[m][2] = vnew[2];
 
       atom->add_molecule_atom(onemols[imol],i,m,maxtag_all);
-
-      for (int j = 0; j < nfix; j++)
-        if (fix[j]->create_attribute) fix[j]->set_arrays(m);
+      modify->create_attribute(m);
     }
   }
 
diff --git a/src/MISC/fix_deposit.cpp b/src/MISC/fix_deposit.cpp
index 213d39329b..c9f29844bc 100644
--- a/src/MISC/fix_deposit.cpp
+++ b/src/MISC/fix_deposit.cpp
@@ -287,8 +287,6 @@ void FixDeposit::pre_exchange()
   // attempt an insertion until successful
 
   int dimension = domain->dimension;
-  int nfix = modify->nfix;
-  Fix **fix = modify->fix;
 
   int success = 0;
   int attempt = 0;
@@ -492,8 +490,7 @@ void FixDeposit::pre_exchange()
         atom->v[n][2] = vnew[2];
         if (mode == MOLECULE) 
           atom->add_molecule_atom(onemols[imol],m,n,maxtag_all);
-        for (j = 0; j < nfix; j++)
-          if (fix[j]->create_attribute) fix[j]->set_arrays(n);
+        modify->create_attribute(n);
       }
     }
 
diff --git a/src/USER-FEP/fix_adapt_fep.cpp b/src/USER-FEP/fix_adapt_fep.cpp
index 8f3f974817..c033e7c45a 100644
--- a/src/USER-FEP/fix_adapt_fep.cpp
+++ b/src/USER-FEP/fix_adapt_fep.cpp
@@ -52,6 +52,7 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) :
   if (nevery < 0) error->all(FLERR,"Illegal fix adapt/fep command");
 
   dynamic_group_allow = 1;
+  create_attribute = 1;
 
   // count # of adaptations
 
@@ -583,3 +584,13 @@ void FixAdaptFEP::restore_settings()
   if (anypair) force->pair->reinit();
   if (chgflag && force->kspace) force->kspace->qsum_qsq();
 }
+
+/* ----------------------------------------------------------------------
+   initialize one atom's storage values, called when atom is created
+------------------------------------------------------------------------- */
+
+void FixAdaptFEP::set_arrays(int i)
+{
+  if (fix_diam) fix_diam->vstore[i] = atom->radius[i];
+  if (fix_chg) fix_chg->vstore[i] = atom->q[i];
+}
diff --git a/src/USER-FEP/fix_adapt_fep.h b/src/USER-FEP/fix_adapt_fep.h
index 5d729b74d4..16a6d4b740 100644
--- a/src/USER-FEP/fix_adapt_fep.h
+++ b/src/USER-FEP/fix_adapt_fep.h
@@ -39,6 +39,7 @@ class FixAdaptFEP : public Fix {
   void post_run();
   void setup_pre_force_respa(int,int);
   void pre_force_respa(int,int,int);
+  void set_arrays(int);
 
  private:
   int nadapt,resetflag,scaleflag,afterflag;
diff --git a/src/compute.cpp b/src/compute.cpp
index eb01566132..dae80ed66e 100644
--- a/src/compute.cpp
+++ b/src/compute.cpp
@@ -71,6 +71,7 @@ Compute::Compute(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 
   tempflag = pressflag = peflag = 0;
   pressatomflag = peatomflag = 0;
+  create_attribute = 0;
   tempbias = 0;
 
   timeflag = 0;
diff --git a/src/compute.h b/src/compute.h
index 631507bda3..0f8d1c8459 100644
--- a/src/compute.h
+++ b/src/compute.h
@@ -59,6 +59,8 @@ class Compute : protected Pointers {
   int pressatomflag;  // 1 if Compute calculates per-atom virial
   int peflag;         // 1 if Compute calculates PE (uses Force energies)
   int peatomflag;     // 1 if Compute calculates per-atom PE
+  int create_attribute;    // 1 if compute stores attributes that need
+                           // setting when a new atom is created
 
   int tempbias;       // 0/1 if Compute temp includes self/extra bias
 
@@ -99,6 +101,7 @@ class Compute : protected Pointers {
   virtual void compute_array() {}
   virtual void compute_peratom() {}
   virtual void compute_local() {}
+  virtual void set_arrays(int) {}
 
   virtual int pack_forward_comm(int, int *, double *, int, int *) {return 0;}
   virtual void unpack_forward_comm(int, int, double *) {}
diff --git a/src/compute_displace_atom.cpp b/src/compute_displace_atom.cpp
index cb1e1070ef..df3bde77c6 100644
--- a/src/compute_displace_atom.cpp
+++ b/src/compute_displace_atom.cpp
@@ -35,6 +35,7 @@ ComputeDisplaceAtom::ComputeDisplaceAtom(LAMMPS *lmp, int narg, char **arg) :
 
   peratom_flag = 1;
   size_peratom_cols = 4;
+  create_attribute = 1;
 
   // create a new fix STORE style
   // id = compute-ID + COMPUTE_STORE, fix group = compute group
@@ -168,6 +169,19 @@ void ComputeDisplaceAtom::compute_peratom()
   }
 }
 
+/* ----------------------------------------------------------------------
+   initialize one atom's storage values, called when atom is created
+------------------------------------------------------------------------- */
+
+void ComputeDisplaceAtom::set_arrays(int i)
+{
+  double **xoriginal = fix->astore;
+  double **x = atom->x;
+  xoriginal[i][0] = x[i][0];
+  xoriginal[i][1] = x[i][1];
+  xoriginal[i][2] = x[i][2];
+}
+
 /* ----------------------------------------------------------------------
    memory usage of local atom-based array
 ------------------------------------------------------------------------- */
diff --git a/src/compute_displace_atom.h b/src/compute_displace_atom.h
index 9f2363cd09..5b62f747e1 100644
--- a/src/compute_displace_atom.h
+++ b/src/compute_displace_atom.h
@@ -30,6 +30,7 @@ class ComputeDisplaceAtom : public Compute {
   ~ComputeDisplaceAtom();
   void init();
   void compute_peratom();
+  void set_arrays(int);
   double memory_usage();
 
  private:
diff --git a/src/compute_msd.cpp b/src/compute_msd.cpp
index 1a5ff334ad..91e758ef6d 100644
--- a/src/compute_msd.cpp
+++ b/src/compute_msd.cpp
@@ -33,6 +33,7 @@ ComputeMSD::ComputeMSD(LAMMPS *lmp, int narg, char **arg) :
   vector_flag = 1;
   size_vector = 4;
   extvector = 0;
+  create_attribute = 1;
 
   // optional args
 
@@ -206,3 +207,16 @@ void ComputeMSD::compute_vector()
     vector[3] /= nmsd;
   }
 }
+
+/* ----------------------------------------------------------------------
+   initialize one atom's storage values, called when atom is created
+------------------------------------------------------------------------- */
+
+void ComputeMSD::set_arrays(int i)
+{
+  double **xoriginal = fix->astore;
+  double **x = atom->x;
+  xoriginal[i][0] = x[i][0];
+  xoriginal[i][1] = x[i][1];
+  xoriginal[i][2] = x[i][2];
+}
diff --git a/src/compute_msd.h b/src/compute_msd.h
index 2ce1407824..29d25ceb53 100644
--- a/src/compute_msd.h
+++ b/src/compute_msd.h
@@ -30,6 +30,7 @@ class ComputeMSD : public Compute {
   virtual ~ComputeMSD();
   void init();
   virtual void compute_vector();
+  void set_arrays(int);
 
  protected:
   int comflag;
diff --git a/src/compute_vacf.cpp b/src/compute_vacf.cpp
index 8dca23bd8b..bbfd2651e9 100755
--- a/src/compute_vacf.cpp
+++ b/src/compute_vacf.cpp
@@ -32,6 +32,7 @@ ComputeVACF::ComputeVACF(LAMMPS *lmp, int narg, char **arg) :
   vector_flag = 1;
   size_vector = 4;
   extvector = 0;
+  create_attribute = 1;
 
   // create a new fix STORE style
   // id = compute-ID + COMPUTE_STORE, fix group = compute group
@@ -137,3 +138,17 @@ void ComputeVACF::compute_vector()
     vector[3] /= nvacf;
   }
 }
+
+/* ----------------------------------------------------------------------
+   initialize one atom's storage values, called when atom is created
+------------------------------------------------------------------------- */
+
+void ComputeVACF::set_arrays(int i)
+{
+  double **voriginal = fix->astore;
+  double **v = atom->v;
+  voriginal[i][0] = v[i][0];
+  voriginal[i][1] = v[i][1];
+  voriginal[i][2] = v[i][2];
+}
+
diff --git a/src/compute_vacf.h b/src/compute_vacf.h
index a8cc41a89e..6fa013803c 100755
--- a/src/compute_vacf.h
+++ b/src/compute_vacf.h
@@ -30,6 +30,7 @@ class ComputeVACF : public Compute {
   ~ComputeVACF();
   void init();
   virtual void compute_vector();
+  void set_arrays(int);
 
  protected:
   bigint nvacf;
diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp
index f3665dab2a..e0288ee667 100644
--- a/src/create_atoms.cpp
+++ b/src/create_atoms.cpp
@@ -24,6 +24,7 @@
 #include "force.h"
 #include "special.h"
 #include "fix.h"
+#include "compute.h"
 #include "domain.h"
 #include "lattice.h"
 #include "region.h"
@@ -355,7 +356,10 @@ void CreateAtoms::command(int narg, char **arg)
   else if (style == RANDOM) add_random();
   else add_lattice();
 
-  // invoke set_arrays() for fixes that need initialization of new atoms
+  // invoke set_arrays() for fixes/computes/variables
+  //   that need initialization of attributes of new atoms
+  // don't use modify->create_attributes() since would be inefficient
+  //   for large number of atoms
 
   int nlocal = atom->nlocal;
   for (int m = 0; m < modify->nfix; m++) {
@@ -364,6 +368,14 @@ void CreateAtoms::command(int narg, char **arg)
       for (int i = nlocal_previous; i < nlocal; i++)
         fix->set_arrays(i);
   }
+  for (int m = 0; m < modify->ncompute; m++) {
+    Compute *compute = modify->compute[m];
+    if (compute->create_attribute)
+      for (int i = nlocal_previous; i < nlocal; i++)
+        compute->set_arrays(i);
+  }
+  for (int i = nlocal_previous; i < nlocal; i++)
+    input->variable->set_arrays(i);
 
   // restore each equal variable string previously saved
 
diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp
index bc6d4eeab8..a8bb57cf98 100644
--- a/src/fix_adapt.cpp
+++ b/src/fix_adapt.cpp
@@ -47,6 +47,7 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
   if (nevery < 0) error->all(FLERR,"Illegal fix adapt command");
 
   dynamic_group_allow = 1;
+  create_attribute = 1;
 
   // count # of adaptations
 
@@ -554,3 +555,13 @@ void FixAdapt::restore_settings()
   if (anypair) force->pair->reinit();
   if (chgflag && force->kspace) force->kspace->qsum_qsq();
 }
+
+/* ----------------------------------------------------------------------
+   initialize one atom's storage values, called when atom is created
+------------------------------------------------------------------------- */
+
+void FixAdapt::set_arrays(int i)
+{
+  if (fix_diam) fix_diam->vstore[i] = atom->radius[i];
+  if (fix_chg) fix_chg->vstore[i] = atom->q[i];
+}
diff --git a/src/fix_adapt.h b/src/fix_adapt.h
index 6fcc33ad62..4cce642d30 100644
--- a/src/fix_adapt.h
+++ b/src/fix_adapt.h
@@ -39,6 +39,7 @@ class FixAdapt : public Fix {
   void post_run();
   void setup_pre_force_respa(int,int);
   void pre_force_respa(int,int,int);
+  void set_arrays(int);
 
  private:
   int nadapt,resetflag,scaleflag;
diff --git a/src/fix_store.cpp b/src/fix_store.cpp
index e0dd82773d..45eeaaa502 100644
--- a/src/fix_store.cpp
+++ b/src/fix_store.cpp
@@ -28,8 +28,6 @@ FixStore::FixStore(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
 {
   if (narg != 5) error->all(FLERR,"Illegal fix store command");
 
-  create_attribute = 1;
-
   // syntax: id group style 0/1 nvalue
   // 0/1 flag = not-store or store values in restart file
 
@@ -191,17 +189,3 @@ int FixStore::size_restart(int nlocal)
 {
   return nvalues+1;
 }
-
-/* ----------------------------------------------------------------------
-   initialize one atom's vector/array values, called when atom is created
-   value of 0.0 may not be desired value, but will be unitialized otherwise
-     e.g. by compute msd on group all
-------------------------------------------------------------------------- */
-
-void FixStore::set_arrays(int i)
-{
-  if (vecflag) 
-    vstore[i] = 0.0;
-  else
-    for (int m = 0; m < nvalues; m++) astore[i][m] = 0.0;
-}
diff --git a/src/fix_store.h b/src/fix_store.h
index 5b59ea900e..dab9899906 100644
--- a/src/fix_store.h
+++ b/src/fix_store.h
@@ -42,7 +42,6 @@ class FixStore : public Fix {
   void unpack_restart(int, int);
   int size_restart(int);
   int maxsize_restart();
-  void set_arrays(int);
 
  private:
   int nvalues;                  // total # of values per atom
diff --git a/src/modify.cpp b/src/modify.cpp
index 1562cac48b..0745c1c6ca 100644
--- a/src/modify.cpp
+++ b/src/modify.cpp
@@ -23,6 +23,8 @@
 #include "group.h"
 #include "update.h"
 #include "domain.h"
+#include "input.h"
+#include "variable.h"
 #include "memory.h"
 #include "error.h"
 
@@ -436,6 +438,24 @@ void Modify::post_run()
   for (int i = 0; i < nfix; i++) fix[i]->post_run();
 }
 
+/* ----------------------------------------------------------------------
+   create_attribute call
+   invoked when an atom is added to system during a run
+   necessary so that fixes and computes that store per-atom
+     state can initialize that state for the new atom N
+   computes can store per-atom state via a fix like fix STORE
+     compute has the create_attribute flag, not fix STORE
+------------------------------------------------------------------------- */
+
+void Modify::create_attribute(int n)
+{
+  for (int i = 0; i < nfix; i++)
+    if (fix[i]->create_attribute) fix[i]->set_arrays(n);
+  for (int i = 0; i < ncompute; i++)
+    if (compute[i]->create_attribute) compute[i]->set_arrays(n);
+  input->variable->set_arrays(n);
+}
+
 /* ----------------------------------------------------------------------
    setup rRESPA pre_force call, only for relevant fixes
 ------------------------------------------------------------------------- */
diff --git a/src/modify.h b/src/modify.h
index dbe4b5a3fa..8275927847 100644
--- a/src/modify.h
+++ b/src/modify.h
@@ -59,6 +59,7 @@ class Modify : protected Pointers {
   virtual void end_of_step();
   virtual double thermo_energy();
   virtual void post_run();
+  virtual void create_attribute(int);
 
   virtual void setup_pre_force_respa(int, int);
   virtual void initial_integrate_respa(int, int, int);
diff --git a/src/read_dump.cpp b/src/read_dump.cpp
index feefecec96..1aa121da57 100644
--- a/src/read_dump.cpp
+++ b/src/read_dump.cpp
@@ -31,10 +31,13 @@
 #include "update.h"
 #include "modify.h"
 #include "fix.h"
+#include "compute.h"
 #include "domain.h"
 #include "comm.h"
 #include "force.h"
 #include "irregular.h"
+#include "input.h"
+#include "variable.h"
 #include "error.h"
 #include "memory.h"
 
@@ -902,16 +905,27 @@ void ReadDump::process_atoms(int n)
     }
   }
 
-  // invoke set_arrays() for fixes that need initialization of new atoms
+  // invoke set_arrays() for fixes/computes/variables
+  //   that need initialization of attributes of new atoms
   // same as in CreateAtoms
+  // don't use modify->create_attributes() since would be inefficient
+  //   for large number of atoms
 
   nlocal = atom->nlocal;
-  for (m = 0; m < modify->nfix; m++) {
+  for (int m = 0; m < modify->nfix; m++) {
     Fix *fix = modify->fix[m];
     if (fix->create_attribute)
       for (i = nlocal_previous; i < nlocal; i++)
         fix->set_arrays(i);
   }
+  for (int m = 0; m < modify->ncompute; m++) {
+    Compute *compute = modify->compute[m];
+    if (compute->create_attribute)
+      for (i = nlocal_previous; i < nlocal; i++)
+        compute->set_arrays(i);
+  }
+  for (int i = nlocal_previous; i < nlocal; i++)
+    input->variable->set_arrays(i);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/variable.cpp b/src/variable.cpp
index 895d589892..c6fe0524f2 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -696,7 +696,7 @@ void Variable::compute_atom(int ivar, int igroup,
   if (style[ivar] == ATOM) {
     evaluate(data[ivar][0],&tree);
     collapse_tree(tree);
-  } else vstore = reader[ivar]->fix->vstore;
+  } else vstore = reader[ivar]->fixstore->vstore;
 
   int groupbit = group->bitmask[igroup];
   int *mask = atom->mask;
@@ -754,6 +754,15 @@ int Variable::find(char *name)
   return -1;
 }
 
+/* ----------------------------------------------------------------------
+   initialize one atom's storage values in all VarReaders via fix STORE
+   called when atom is created
+------------------------------------------------------------------------- */
+
+void Variable::set_arrays(int i)
+{
+}
+
 /* ----------------------------------------------------------------------
    return 1 if variable is EQUAL style, 0 if not
 ------------------------------------------------------------------------- */
@@ -1471,7 +1480,7 @@ double Variable::evaluate(char *str, Tree **tree)
                        "equal-style variable formula");
           Tree *newtree = new Tree();
           newtree->type = ATOMARRAY;
-          newtree->array = reader[ivar]->fix->vstore;
+          newtree->array = reader[ivar]->fixstore->vstore;
           newtree->nstride = 1;
           newtree->selfalloc = 0;
           newtree->first = newtree->second = NULL;
@@ -1495,7 +1504,7 @@ double Variable::evaluate(char *str, Tree **tree)
 
         } else if (nbracket && style[ivar] == ATOMFILE) {
 
-          peratom2global(1,NULL,reader[ivar]->fix->vstore,1,index,
+          peratom2global(1,NULL,reader[ivar]->fixstore->vstore,1,index,
                          tree,treestack,ntreestack,argstack,nargstack);
 
         } else error->all(FLERR,"Mismatched variable in variable formula");
@@ -3641,7 +3650,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
 
       double *result;
       memory->create(result,atom->nlocal,"variable:result");
-      memcpy(result,reader[ivar]->fix->vstore,atom->nlocal*sizeof(double));
+      memcpy(result,reader[ivar]->fixstore->vstore,atom->nlocal*sizeof(double));
 
       int done = reader[ivar]->read_peratom();
       if (done) remove(ivar);
@@ -4275,7 +4284,7 @@ VarReader::VarReader(LAMMPS *lmp, char *name, char *file, int flag) :
   // allocate a new fix STORE, so they persist
   // id = variable-ID + VARIABLE_STORE, fix group = all
 
-  fix = NULL;
+  fixstore = NULL;
   id_fix = NULL;
   buffer = NULL;
 
@@ -4296,7 +4305,7 @@ VarReader::VarReader(LAMMPS *lmp, char *name, char *file, int flag) :
     newarg[3] = (char *) "0";
     newarg[4] = (char *) "1";
     modify->add_fix(5,newarg);
-    fix = (FixStore *) modify->fix[modify->nfix-1];
+    fixstore = (FixStore *) modify->fix[modify->nfix-1];
     delete [] newarg;
 
     buffer = new char[CHUNK*MAXLINE];
@@ -4311,7 +4320,7 @@ VarReader::~VarReader()
 
   // check modify in case all fixes have already been deleted
 
-  if (fix) {
+  if (fixstore) {
     if (modify) modify->delete_fix(id_fix);
     delete [] id_fix;
     delete [] buffer;
@@ -4367,7 +4376,7 @@ int VarReader::read_peratom()
   // set all per-atom values to 0.0
   // values that appear in file will overwrite this
 
-  double *vstore = fix->vstore;
+  double *vstore = fixstore->vstore;
 
   int nlocal = atom->nlocal;
   for (i = 0; i < nlocal; i++) vstore[i] = 0.0;
diff --git a/src/variable.h b/src/variable.h
index ae523cb4a7..d5f4e0f57d 100644
--- a/src/variable.h
+++ b/src/variable.h
@@ -27,6 +27,7 @@ class Variable : protected Pointers {
   void set(char *, int, char **);
   int next(int, char **);
   int find(char *);
+  void set_arrays(int);
   int equalstyle(int);
   int atomstyle(int);
   char *retrieve(char *);
@@ -103,7 +104,7 @@ class Variable : protected Pointers {
 
 class VarReader : protected Pointers {
  public:
-  class FixStore *fix;
+  class FixStore *fixstore;
   char *id_fix;
 
   VarReader(class LAMMPS *, char *, char *, int);
-- 
GitLab


From fdd6a493e15a7b0fcc1cbb3c4f768afdca63e34b Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 28 Jan 2015 15:57:38 +0000
Subject: [PATCH 147/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12997
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/variable.cpp | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/src/variable.cpp b/src/variable.cpp
index c6fe0524f2..6bb52e53a3 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -761,6 +761,9 @@ int Variable::find(char *name)
 
 void Variable::set_arrays(int i)
 {
+  for (int i = 0; i < nvar; i++)
+    if (reader[i] && style[i] == ATOMFILE)
+      reader[i]->fixstore->vstore[i] = 0.0;
 }
 
 /* ----------------------------------------------------------------------
-- 
GitLab


From 48cd742b52907b78a419a65a4a384f681ea10471 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 28 Jan 2015 17:19:47 +0000
Subject: [PATCH 148/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12998
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/fix.cpp    | 1 +
 src/fix.h      | 1 +
 src/thermo.cpp | 7 +++++--
 3 files changed, 7 insertions(+), 2 deletions(-)

diff --git a/src/fix.cpp b/src/fix.cpp
index 2ec28be0a5..657d69a918 100644
--- a/src/fix.cpp
+++ b/src/fix.cpp
@@ -69,6 +69,7 @@ Fix::Fix(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 
   scalar_flag = vector_flag = array_flag = 0;
   peratom_flag = local_flag = 0;
+  size_array_rows_variable = 0;
 
   comm_forward = comm_reverse = comm_border = 0;
   restart_reset = 0;
diff --git a/src/fix.h b/src/fix.h
index 04920df238..7adb3a9b4b 100644
--- a/src/fix.h
+++ b/src/fix.h
@@ -57,6 +57,7 @@ class Fix : protected Pointers {
   int size_vector;               // length of global vector
   int size_array_rows;           // rows in global array
   int size_array_cols;           // columns in global array
+  int size_array_rows_variable;  // 1 if row count is unknown in advance
   int global_freq;               // frequency s/v data is available at
 
   int peratom_flag;              // 0/1 if per-atom data is stored
diff --git a/src/thermo.cpp b/src/thermo.cpp
index a3d14af479..b120642cf1 100644
--- a/src/thermo.cpp
+++ b/src/thermo.cpp
@@ -893,8 +893,11 @@ void Thermo::parse_fields(char *str)
         if (argindex1[nfield] > 0 && argindex2[nfield] > 0) {
           if (modify->fix[n]->array_flag == 0)
             error->all(FLERR,"Thermo fix does not compute array");
-          if (argindex1[nfield] > modify->fix[n]->size_array_rows ||
-              argindex2[nfield] > modify->fix[n]->size_array_cols)
+          if (argindex1[nfield] > modify->fix[n]->size_array_rows) {
+            if (modify->fix[n]->size_array_rows_variable == 0)
+              error->all(FLERR,"Thermo fix array is accessed out-of-range");
+          }
+          if (argindex2[nfield] > modify->fix[n]->size_array_cols)
             error->all(FLERR,"Thermo fix array is accessed out-of-range");
         }
 
-- 
GitLab


From 0e4e48d142d6c806ef5f2c6d3a5d6c55f05ca1f7 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 28 Jan 2015 17:20:01 +0000
Subject: [PATCH 149/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@12999
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/variable.cpp | 8 +++++---
 1 file changed, 5 insertions(+), 3 deletions(-)

diff --git a/src/variable.cpp b/src/variable.cpp
index 6bb52e53a3..5642ebf852 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -1315,9 +1315,11 @@ double Variable::evaluate(char *str, Tree **tree)
 
         } else if (nbracket == 2 && fix->array_flag) {
 
-          if (index1 > fix->size_array_rows)
-            error->all(FLERR,
-                       "Variable formula fix array is accessed out-of-range");
+          if (index1 > fix->size_array_rows) {
+            if (fix->size_array_rows_variable == 0)
+              error->all(FLERR,
+                         "Variable formula fix array is accessed out-of-range");
+          }
           if (index2 > fix->size_array_cols)
             error->all(FLERR,
                        "Variable formula fix array is accessed out-of-range");
-- 
GitLab


From 53b2a08d9c281d5bed108a61075d51ff5e8e88c9 Mon Sep 17 00:00:00 2001
From: pscrozi <pscrozi@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 29 Jan 2015 16:44:07 +0000
Subject: [PATCH 150/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13000
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MC/fix_gcmc.cpp | 14 ++++++++++----
 1 file changed, 10 insertions(+), 4 deletions(-)

diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp
index 76129569d4..9f9b504c33 100644
--- a/src/MC/fix_gcmc.cpp
+++ b/src/MC/fix_gcmc.cpp
@@ -1197,6 +1197,8 @@ void FixGCMC::attempt_atomic_translation_full()
 
   double **x = atom->x;
   double xtmp[3];
+  
+  tagint tmptag = -1;
     
   if (i >= 0) {
   
@@ -1232,6 +1234,8 @@ void FixGCMC::attempt_atomic_translation_full()
     x[i][0] = coord[0];
     x[i][1] = coord[1];
     x[i][2] = coord[2];
+    
+    tmptag = atom->tag[i];
   }
   
   double energy_after = energy_full();
@@ -1241,10 +1245,12 @@ void FixGCMC::attempt_atomic_translation_full()
     energy_stored = energy_after;
     ntranslation_successes += 1.0;
   } else {
-    if (i >= 0) {
-      x[i][0] = xtmp[0];
-      x[i][1] = xtmp[1];
-      x[i][2] = xtmp[2];
+    for (int i = 0; i < atom->nlocal; i++) {
+      if (tmptag == atom->tag[i]) { 
+        x[i][0] = xtmp[0];
+        x[i][1] = xtmp[1];
+        x[i][2] = xtmp[2];
+      }
     }
     energy_stored = energy_before;
   } 
-- 
GitLab


From aaf6ffd41ecbde1bd03e424f009c74363236f169 Mon Sep 17 00:00:00 2001
From: pscrozi <pscrozi@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 29 Jan 2015 17:09:10 +0000
Subject: [PATCH 151/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13001
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MC/fix_atom_swap.cpp | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp
index fb2c43815e..eba683890d 100644
--- a/src/MC/fix_atom_swap.cpp
+++ b/src/MC/fix_atom_swap.cpp
@@ -12,7 +12,8 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Paul Crozier (SNL)
+   Contributing authors: Paul Crozier (SNL)
+                         Alexander Stukowski
 ------------------------------------------------------------------------- */
 
 #include "math.h"
-- 
GitLab


From e7a157c4002ffc77774eccee2fd4bfc350024b6b Mon Sep 17 00:00:00 2001
From: pscrozi <pscrozi@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 29 Jan 2015 17:29:52 +0000
Subject: [PATCH 152/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13002
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MC/fix_gcmc.cpp | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp
index 9f9b504c33..c06d0b7805 100644
--- a/src/MC/fix_gcmc.cpp
+++ b/src/MC/fix_gcmc.cpp
@@ -1773,8 +1773,7 @@ double FixGCMC::energy_full()
  
   update->eflag_global = update->ntimestep;
   double total_energy = c_pe->compute_scalar();
-  if (output->thermo->normflag) total_energy *= atom->natoms;
-
+  
   return total_energy;
 }
 
-- 
GitLab


From e69b000a3a4e00cfd267aaf883a07f0d78e70b37 Mon Sep 17 00:00:00 2001
From: pscrozi <pscrozi@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 29 Jan 2015 17:51:12 +0000
Subject: [PATCH 153/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13003
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MC/fix_atom_swap.cpp | 1 -
 1 file changed, 1 deletion(-)

diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp
index eba683890d..0480ddd9c2 100644
--- a/src/MC/fix_atom_swap.cpp
+++ b/src/MC/fix_atom_swap.cpp
@@ -460,7 +460,6 @@ double FixAtomSwap::energy_full()
  
   update->eflag_global = update->ntimestep;
   double total_energy = c_pe->compute_scalar();
-  if (output->thermo->normflag) total_energy *= atom->natoms;
 
   return total_energy;
 }
-- 
GitLab


From a18137eb74ac31cb941023649979db3a919f2cd6 Mon Sep 17 00:00:00 2001
From: pscrozi <pscrozi@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 29 Jan 2015 18:06:53 +0000
Subject: [PATCH 154/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13004
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MC/fix_atom_swap.cpp | 2 ++
 src/MC/fix_gcmc.cpp      | 7 +++++++
 2 files changed, 9 insertions(+)

diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp
index 0480ddd9c2..8de3197d39 100644
--- a/src/MC/fix_atom_swap.cpp
+++ b/src/MC/fix_atom_swap.cpp
@@ -365,6 +365,7 @@ int FixAtomSwap::attempt_semi_grand()
       if (atom->q_flag) atom->q[i] = qtmp;
     }
     energy_stored = energy_before;
+    update->eflag_global = -1;
   } 
   return 0;
 }
@@ -434,6 +435,7 @@ int FixAtomSwap::attempt_swap()
       if (atom->q_flag) atom->q[j] = qtype[1];
     }
     energy_stored = energy_before;
+    update->eflag_global = -1;
   }
   return 0;
 }
diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp
index c06d0b7805..9d2c5fcf1c 100644
--- a/src/MC/fix_gcmc.cpp
+++ b/src/MC/fix_gcmc.cpp
@@ -1253,6 +1253,7 @@ void FixGCMC::attempt_atomic_translation_full()
       }
     }
     energy_stored = energy_before;
+    update->eflag_global = -1;
   } 
   update_gas_atoms_list();
 }
@@ -1297,6 +1298,7 @@ void FixGCMC::attempt_atomic_deletion_full()
       if (atom->q_flag) atom->q[i] = q_tmp;
     }
     energy_stored = energy_before;
+    update->eflag_global = -1;
   }
   update_gas_atoms_list();
 }
@@ -1363,6 +1365,7 @@ void FixGCMC::attempt_atomic_insertion_full()
     atom->natoms--;
     if (proc_flag) atom->nlocal--;
     energy_stored = energy_before;
+    update->eflag_global = -1;
   }
   update_gas_atoms_list();
 }
@@ -1443,6 +1446,7 @@ void FixGCMC::attempt_molecule_translation_full()
     energy_stored = energy_after;
   } else {
     energy_stored = energy_before;
+    update->eflag_global = -1;
     for (int i = 0; i < nlocal; i++) {
       if (atom->molecule[i] == translation_molecule) {
         x[i][0] -= com_displace[0];
@@ -1525,6 +1529,7 @@ void FixGCMC::attempt_molecule_rotation_full()
     energy_stored = energy_after;    
   } else {
     energy_stored = energy_before;
+    update->eflag_global = -1;
     int n = 0;
     for (int i = 0; i < nlocal; i++) {
       if (mask[i] & molecule_group_bit) {
@@ -1584,6 +1589,7 @@ void FixGCMC::attempt_molecule_deletion_full()
     energy_stored = energy_after;
   } else {
     energy_stored = energy_before;
+    update->eflag_global = -1;
     int m = 0;
     for (int i = 0; i < atom->nlocal; i++) {
       if (atom->molecule[i] == deletion_molecule) {
@@ -1728,6 +1734,7 @@ void FixGCMC::attempt_molecule_insertion_full()
     atom->natoms -= natoms_per_molecule;
   
     energy_stored = energy_before;
+    update->eflag_global = -1;
     int i = 0;
     while (i < atom->nlocal) {
       if (atom->molecule[i] == insertion_molecule) {
-- 
GitLab


From 02a595cb3e0fb87a32556243cc5d4799314c1fc1 Mon Sep 17 00:00:00 2001
From: pscrozi <pscrozi@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 29 Jan 2015 18:33:01 +0000
Subject: [PATCH 155/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13005
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/fix_atom_swap.html | 29 +++++++++++++++++------------
 doc/fix_atom_swap.txt  | 29 +++++++++++++++++------------
 2 files changed, 34 insertions(+), 24 deletions(-)

diff --git a/doc/fix_atom_swap.html b/doc/fix_atom_swap.html
index 6ad468a649..822d853437 100644
--- a/doc/fix_atom_swap.html
+++ b/doc/fix_atom_swap.html
@@ -32,7 +32,7 @@
 <LI>keyword = <I>types</I> or <I>delta_mu</I> or <I>ke</I> or <I>semi-grand</I> or <I>region</I> 
 
 <PRE>  <I>types</I> values = two or more atom types
-  <I>delta_mu</I> values = number_of_types-1 relative chemical potentials
+  <I>delta_mu</I> values = number_of_types-1 relative chemical potentials (energy units)
   <I>ke</I> value = <I>no</I> or <I>yes</I>
     <I>no</I> = no conservation of kinetic energy after atom swaps
     <I>yes</I> = kinetic energy is conserved after atom swaps
@@ -78,17 +78,17 @@ ensures that the kinetic energy of each atom is the same after the swap as it
 was before the swap, even though the atom masses have changed.
 </P>
 <P>The <I>semi-grand</I> keyword can be set to <I>yes</I> to switch to the semi-grand 
-canonical ensemble, meaning that the total number of each particle type
-does not need to be conserved. The default is <I>no</I>, which means that the 
-only kind of swap allowed exchanges an atom of one type with an atom of a 
-different given type. In other words, the relative mole fractions of the 
-swapped atoms remains constant. Whereas in the semi-grand canonical ensemble,
-the composition of the system can change. Note that when using <I>semi-grand</I>,
-all atoms in the fix group are eligible for attempted conversion to one of
-the given types, even if its current type is not one of the given types. 
-An attempt is made to switch the selected atom to one of the listed 
-<I>types</I> with equal probability. Acceptance of each attempt depends upon the
-Metropolis criterion.
+canonical ensemble as discussed in <A HREF = "#Sadigh">(Sadigh)</A>. This means that the
+total number of each particle type does not need to be conserved. The default
+is <I>no</I>, which means that the only kind of swap allowed exchanges an atom of 
+one type with an atom of a different given type. In other words, the relative
+mole fractions of the swapped atoms remains constant. Whereas in the 
+semi-grand canonical ensemble, the composition of the system can change. Note
+that when using <I>semi-grand</I>, all atoms in the fix group are eligible for 
+attempted conversion to one of the given types, even if its current type is 
+not one of the given types. An attempt is made to switch the selected atom to
+one of the listed <I>types</I> with equal probability. Acceptance of each attempt 
+depends upon the Metropolis criterion.
 </P>
 <P>The <I>delta_mu</I> keyword allows users to specify non-zero chemical potentials
 for each of the atom types. All chemical potentials are relative to the first
@@ -185,4 +185,9 @@ all atom types.
 </P>
 <HR>
 
+<A NAME = "Sadigh"></A>
+
+<P><B>(Sadigh)</B> B Sadigh, P Erhart, A Stukowski, A Caro, E Martinez, and 
+L Zepeda-Ruiz, Phys. Rev. B, 85, 184203 (2012).
+</P>
 </HTML>
diff --git a/doc/fix_atom_swap.txt b/doc/fix_atom_swap.txt
index 0edc461b16..1b2aec58f7 100644
--- a/doc/fix_atom_swap.txt
+++ b/doc/fix_atom_swap.txt
@@ -21,7 +21,7 @@ T = scaling temperature of the MC swaps (temperature units) :l
 one or more keyword/value pairs may be appended to args :l
 keyword = {types} or {delta_mu} or {ke} or {semi-grand} or {region} :l
   {types} values = two or more atom types
-  {delta_mu} values = number_of_types-1 relative chemical potentials
+  {delta_mu} values = number_of_types-1 relative chemical potentials (energy units)
   {ke} value = {no} or {yes}
     {no} = no conservation of kinetic energy after atom swaps
     {yes} = kinetic energy is conserved after atom swaps
@@ -66,17 +66,17 @@ ensures that the kinetic energy of each atom is the same after the swap as it
 was before the swap, even though the atom masses have changed.
 
 The {semi-grand} keyword can be set to {yes} to switch to the semi-grand 
-canonical ensemble, meaning that the total number of each particle type
-does not need to be conserved. The default is {no}, which means that the 
-only kind of swap allowed exchanges an atom of one type with an atom of a 
-different given type. In other words, the relative mole fractions of the 
-swapped atoms remains constant. Whereas in the semi-grand canonical ensemble,
-the composition of the system can change. Note that when using {semi-grand},
-all atoms in the fix group are eligible for attempted conversion to one of
-the given types, even if its current type is not one of the given types. 
-An attempt is made to switch the selected atom to one of the listed 
-{types} with equal probability. Acceptance of each attempt depends upon the
-Metropolis criterion.
+canonical ensemble as discussed in "(Sadigh)"_#Sadigh. This means that the
+total number of each particle type does not need to be conserved. The default
+is {no}, which means that the only kind of swap allowed exchanges an atom of 
+one type with an atom of a different given type. In other words, the relative
+mole fractions of the swapped atoms remains constant. Whereas in the 
+semi-grand canonical ensemble, the composition of the system can change. Note
+that when using {semi-grand}, all atoms in the fix group are eligible for 
+attempted conversion to one of the given types, even if its current type is 
+not one of the given types. An attempt is made to switch the selected atom to
+one of the listed {types} with equal probability. Acceptance of each attempt 
+depends upon the Metropolis criterion.
 
 The {delta_mu} keyword allows users to specify non-zero chemical potentials
 for each of the atom types. All chemical potentials are relative to the first
@@ -172,3 +172,8 @@ The option defaults are ke = yes, semi-grand = no, delta_mu = 0.0 for
 all atom types.
 
 :line
+
+:link(Sadigh)
+[(Sadigh)] B Sadigh, P Erhart, A Stukowski, A Caro, E Martinez, and 
+L Zepeda-Ruiz, Phys. Rev. B, 85, 184203 (2012).
+
-- 
GitLab


From 1ce6e5b361807da225677d067b09acec5ae2d10a Mon Sep 17 00:00:00 2001
From: pscrozi <pscrozi@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 29 Jan 2015 23:40:00 +0000
Subject: [PATCH 156/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13006
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MC/fix_atom_swap.cpp | 17 ++++++-----------
 src/MC/fix_gcmc.cpp      |  7 -------
 2 files changed, 6 insertions(+), 18 deletions(-)

diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp
index 8de3197d39..0325f5ef13 100644
--- a/src/MC/fix_atom_swap.cpp
+++ b/src/MC/fix_atom_swap.cpp
@@ -300,7 +300,8 @@ void FixAtomSwap::pre_exchange()
   
   nswap_attempts += ncycles;
   nswap_successes += nsuccess;
-  
+
+  energy_full();
   next_reneighbor = update->ntimestep + nevery;
 }
 
@@ -365,7 +366,6 @@ int FixAtomSwap::attempt_semi_grand()
       if (atom->q_flag) atom->q[i] = qtmp;
     }
     energy_stored = energy_before;
-    update->eflag_global = -1;
   } 
   return 0;
 }
@@ -435,7 +435,6 @@ int FixAtomSwap::attempt_swap()
       if (atom->q_flag) atom->q[j] = qtype[1];
     }
     energy_stored = energy_before;
-    update->eflag_global = -1;
   }
   return 0;
 }
@@ -538,10 +537,8 @@ void FixAtomSwap::update_semi_grand_atoms_list()
     for (int i = 0; i < nlocal; i++) {
       if (domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]) == 1) {
         if (atom->mask[i] & groupbit) {
-          if (type[i] == type_list[0]) {
-            local_swap_atom_list[nswap_local] = i;
-            nswap_local++;
-          }
+          local_swap_atom_list[nswap_local] = i;
+          nswap_local++;
         }
       }
     }
@@ -549,10 +546,8 @@ void FixAtomSwap::update_semi_grand_atoms_list()
   } else {
     for (int i = 0; i < nlocal; i++) {
       if (atom->mask[i] & groupbit) {
-        if (type[i] == type_list[0]) {
-          local_swap_atom_list[nswap_local] = i;
-          nswap_local++;
-        }
+        local_swap_atom_list[nswap_local] = i;
+        nswap_local++;
       }
     }
   }
diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp
index 9d2c5fcf1c..c06d0b7805 100644
--- a/src/MC/fix_gcmc.cpp
+++ b/src/MC/fix_gcmc.cpp
@@ -1253,7 +1253,6 @@ void FixGCMC::attempt_atomic_translation_full()
       }
     }
     energy_stored = energy_before;
-    update->eflag_global = -1;
   } 
   update_gas_atoms_list();
 }
@@ -1298,7 +1297,6 @@ void FixGCMC::attempt_atomic_deletion_full()
       if (atom->q_flag) atom->q[i] = q_tmp;
     }
     energy_stored = energy_before;
-    update->eflag_global = -1;
   }
   update_gas_atoms_list();
 }
@@ -1365,7 +1363,6 @@ void FixGCMC::attempt_atomic_insertion_full()
     atom->natoms--;
     if (proc_flag) atom->nlocal--;
     energy_stored = energy_before;
-    update->eflag_global = -1;
   }
   update_gas_atoms_list();
 }
@@ -1446,7 +1443,6 @@ void FixGCMC::attempt_molecule_translation_full()
     energy_stored = energy_after;
   } else {
     energy_stored = energy_before;
-    update->eflag_global = -1;
     for (int i = 0; i < nlocal; i++) {
       if (atom->molecule[i] == translation_molecule) {
         x[i][0] -= com_displace[0];
@@ -1529,7 +1525,6 @@ void FixGCMC::attempt_molecule_rotation_full()
     energy_stored = energy_after;    
   } else {
     energy_stored = energy_before;
-    update->eflag_global = -1;
     int n = 0;
     for (int i = 0; i < nlocal; i++) {
       if (mask[i] & molecule_group_bit) {
@@ -1589,7 +1584,6 @@ void FixGCMC::attempt_molecule_deletion_full()
     energy_stored = energy_after;
   } else {
     energy_stored = energy_before;
-    update->eflag_global = -1;
     int m = 0;
     for (int i = 0; i < atom->nlocal; i++) {
       if (atom->molecule[i] == deletion_molecule) {
@@ -1734,7 +1728,6 @@ void FixGCMC::attempt_molecule_insertion_full()
     atom->natoms -= natoms_per_molecule;
   
     energy_stored = energy_before;
-    update->eflag_global = -1;
     int i = 0;
     while (i < atom->nlocal) {
       if (atom->molecule[i] == insertion_molecule) {
-- 
GitLab


From 18b5c363c2552ecb509cf920654a5312b805e200 Mon Sep 17 00:00:00 2001
From: pscrozi <pscrozi@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 30 Jan 2015 00:38:30 +0000
Subject: [PATCH 157/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13007
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MC/fix_atom_swap.cpp | 24 ++++++++++++++++++++++++
 1 file changed, 24 insertions(+)

diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp
index 0325f5ef13..598530c169 100644
--- a/src/MC/fix_atom_swap.cpp
+++ b/src/MC/fix_atom_swap.cpp
@@ -366,6 +366,18 @@ int FixAtomSwap::attempt_semi_grand()
       if (atom->q_flag) atom->q[i] = qtmp;
     }
     energy_stored = energy_before;
+    
+    if (unequal_cutoffs) {
+      if (domain->triclinic) domain->x2lamda(atom->nlocal);
+      domain->pbc();
+      comm->exchange();
+      comm->borders();
+      if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
+      if (modify->n_pre_neighbor) modify->pre_neighbor();
+      neighbor->build();
+    } else {
+      comm->forward_comm_fix(this);
+    }
   } 
   return 0;
 }
@@ -435,6 +447,18 @@ int FixAtomSwap::attempt_swap()
       if (atom->q_flag) atom->q[j] = qtype[1];
     }
     energy_stored = energy_before;
+    
+    if (unequal_cutoffs) {
+      if (domain->triclinic) domain->x2lamda(atom->nlocal);
+      domain->pbc();
+      comm->exchange();
+      comm->borders();
+      if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
+      if (modify->n_pre_neighbor) modify->pre_neighbor();
+      neighbor->build();
+    } else {
+      comm->forward_comm_fix(this);
+    }
   }
   return 0;
 }
-- 
GitLab


From e1cd500a2146d505c3df6eb12414e460164fbd4a Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 30 Jan 2015 18:51:56 +0000
Subject: [PATCH 158/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13008
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/compute.cpp  |  1 +
 src/compute.h    |  2 ++
 src/domain.cpp   |  2 +-
 src/fix.cpp      |  2 +-
 src/fix.h        |  3 ++-
 src/thermo.cpp   | 29 +++++++++++++++++++----------
 src/variable.cpp | 32 +++++++++++++++++++-------------
 7 files changed, 45 insertions(+), 26 deletions(-)

diff --git a/src/compute.cpp b/src/compute.cpp
index dae80ed66e..1ea1767d92 100644
--- a/src/compute.cpp
+++ b/src/compute.cpp
@@ -68,6 +68,7 @@ Compute::Compute(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 
   scalar_flag = vector_flag = array_flag = 0;
   peratom_flag = local_flag = 0;
+  size_vector_variable = size_array_rows_variable = 0;
 
   tempflag = pressflag = peflag = 0;
   pressatomflag = peatomflag = 0;
diff --git a/src/compute.h b/src/compute.h
index 0f8d1c8459..325a868f63 100644
--- a/src/compute.h
+++ b/src/compute.h
@@ -39,6 +39,8 @@ class Compute : protected Pointers {
   int size_vector;          // length of global vector
   int size_array_rows;      // rows in global array
   int size_array_cols;      // columns in global array
+  int size_vector_variable;      // 1 if vec length is unknown in advance
+  int size_array_rows_variable;  // 1 if array rows is unknown in advance
 
   int peratom_flag;         // 0/1 if compute_peratom() function exists
   int size_peratom_cols;    // 0 = vector, N = columns in peratom array
diff --git a/src/domain.cpp b/src/domain.cpp
index 7df81f7e61..005678c952 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -471,7 +471,7 @@ void Domain::reset_box()
    MAX is important since coord - prd < lo can happen when coord = hi
    if fix deform, remap velocity of fix group atoms by box edge velocities
    for triclinic, atoms must be in lamda coords (0-1) before pbc is called
-   image = 10 bits for each dimension
+   image = 10 or 20 bits for each dimension depending on sizeof(imageint)
    increment/decrement in wrap-around fashion
 ------------------------------------------------------------------------- */
 
diff --git a/src/fix.cpp b/src/fix.cpp
index 657d69a918..332e3c8aea 100644
--- a/src/fix.cpp
+++ b/src/fix.cpp
@@ -69,7 +69,7 @@ Fix::Fix(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 
   scalar_flag = vector_flag = array_flag = 0;
   peratom_flag = local_flag = 0;
-  size_array_rows_variable = 0;
+  size_vector_variable = size_array_rows_variable = 0;
 
   comm_forward = comm_reverse = comm_border = 0;
   restart_reset = 0;
diff --git a/src/fix.h b/src/fix.h
index 7adb3a9b4b..b762f99029 100644
--- a/src/fix.h
+++ b/src/fix.h
@@ -57,7 +57,8 @@ class Fix : protected Pointers {
   int size_vector;               // length of global vector
   int size_array_rows;           // rows in global array
   int size_array_cols;           // columns in global array
-  int size_array_rows_variable;  // 1 if row count is unknown in advance
+  int size_vector_variable;      // 1 if vec length is unknown in advance
+  int size_array_rows_variable;  // 1 if array rows is unknown in advance
   int global_freq;               // frequency s/v data is available at
 
   int peratom_flag;              // 0/1 if per-atom data is stored
diff --git a/src/thermo.cpp b/src/thermo.cpp
index b120642cf1..642453fe80 100644
--- a/src/thermo.cpp
+++ b/src/thermo.cpp
@@ -860,14 +860,17 @@ void Thermo::parse_fields(char *str)
         if (argindex1[nfield] > 0 && argindex2[nfield] == 0) {
           if (modify->compute[n]->vector_flag == 0)
             error->all(FLERR,"Thermo compute does not compute vector");
-          if (argindex1[nfield] > modify->compute[n]->size_vector)
+          if (argindex1[nfield] > modify->compute[n]->size_vector &&
+              modify->compute[n]->size_vector_variable == 0)
             error->all(FLERR,"Thermo compute vector is accessed out-of-range");
         }
         if (argindex1[nfield] > 0 && argindex2[nfield] > 0) {
           if (modify->compute[n]->array_flag == 0)
             error->all(FLERR,"Thermo compute does not compute array");
-          if (argindex1[nfield] > modify->compute[n]->size_array_rows ||
-              argindex2[nfield] > modify->compute[n]->size_array_cols)
+          if (argindex1[nfield] > modify->compute[n]->size_array_rows &&
+              modify->compute[n]->size_array_rows_variable == 0)
+            error->all(FLERR,"Thermo compute array is accessed out-of-range");
+          if (argindex2[nfield] > modify->compute[n]->size_array_cols)
             error->all(FLERR,"Thermo compute array is accessed out-of-range");
         }
 
@@ -887,16 +890,16 @@ void Thermo::parse_fields(char *str)
         if (argindex1[nfield] > 0 && argindex2[nfield] == 0) {
           if (modify->fix[n]->vector_flag == 0)
             error->all(FLERR,"Thermo fix does not compute vector");
-          if (argindex1[nfield] > modify->fix[n]->size_vector)
+          if (argindex1[nfield] > modify->fix[n]->size_vector && 
+              modify->fix[n]->size_vector_variable == 0)
             error->all(FLERR,"Thermo fix vector is accessed out-of-range");
         }
         if (argindex1[nfield] > 0 && argindex2[nfield] > 0) {
           if (modify->fix[n]->array_flag == 0)
             error->all(FLERR,"Thermo fix does not compute array");
-          if (argindex1[nfield] > modify->fix[n]->size_array_rows) {
-            if (modify->fix[n]->size_array_rows_variable == 0)
-              error->all(FLERR,"Thermo fix array is accessed out-of-range");
-          }
+          if (argindex1[nfield] > modify->fix[n]->size_array_rows &&
+              modify->fix[n]->size_array_rows_variable == 0)
+            error->all(FLERR,"Thermo fix array is accessed out-of-range");
           if (argindex2[nfield] > modify->fix[n]->size_array_cols)
             error->all(FLERR,"Thermo fix array is accessed out-of-range");
         }
@@ -1422,18 +1425,24 @@ void Thermo::compute_compute()
   int m = field2index[ifield];
   Compute *compute = computes[m];
 
+  // check for out-of-range access if vector/array is variable length
+
   if (compute_which[m] == SCALAR) {
     dvalue = compute->scalar;
     if (normflag && compute->extscalar) dvalue /= natoms;
   } else if (compute_which[m] == VECTOR) {
-    dvalue = compute->vector[argindex1[ifield]-1];
+    if (compute->size_vector_variable && argindex1[ifield] > 
+        compute->size_vector) dvalue = 0.0;
+    else dvalue = compute->vector[argindex1[ifield]-1];
     if (normflag) {
       if (compute->extvector == 0) return;
       else if (compute->extvector == 1) dvalue /= natoms;
       else if (compute->extlist[argindex1[ifield]-1]) dvalue /= natoms;
     }
   } else {
-    dvalue = compute->array[argindex1[ifield]-1][argindex2[ifield]-1];
+    if (compute->size_array_rows_variable && argindex1[ifield] > 
+        compute->size_array_rows) dvalue = 0.0;
+    else dvalue = compute->array[argindex1[ifield]-1][argindex2[ifield]-1];
     if (normflag && compute->extarray) dvalue /= natoms;
   }
 }
diff --git a/src/variable.cpp b/src/variable.cpp
index 5642ebf852..cf07114ad0 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -1081,7 +1081,8 @@ double Variable::evaluate(char *str, Tree **tree)
 
         } else if (nbracket == 1 && compute->vector_flag) {
 
-          if (index1 > compute->size_vector)
+          if (index1 > compute->size_vector &&
+              compute->size_vector_variable == 0)
             error->all(FLERR,"Variable formula compute vector "
                        "is accessed out-of-range");
           if (update->whichflag == 0) {
@@ -1093,7 +1094,9 @@ double Variable::evaluate(char *str, Tree **tree)
             compute->invoked_flag |= INVOKED_VECTOR;
           }
 
-          value1 = compute->vector[index1-1];
+          if (compute->size_vector_variable && 
+              index1 > compute->size_vector) value1 = 0.0;
+          else value1 = compute->vector[index1-1];
           if (tree) {
             Tree *newtree = new Tree();
             newtree->type = VALUE;
@@ -1107,7 +1110,8 @@ double Variable::evaluate(char *str, Tree **tree)
 
         } else if (nbracket == 2 && compute->array_flag) {
 
-          if (index1 > compute->size_array_rows)
+          if (index1 > compute->size_array_rows &&
+              compute->size_array_rows_variable == 0)
             error->all(FLERR,"Variable formula compute array "
                        "is accessed out-of-range");
           if (index2 > compute->size_array_cols)
@@ -1122,7 +1126,9 @@ double Variable::evaluate(char *str, Tree **tree)
             compute->invoked_flag |= INVOKED_ARRAY;
           }
 
-          value1 = compute->array[index1-1][index2-1];
+          if (compute->size_array_rows_variable && 
+              index1 > compute->size_array_rows) value1 = 0.0;
+          else value1 = compute->array[index1-1][index2-1];
           if (tree) {
             Tree *newtree = new Tree();
             newtree->type = VALUE;
@@ -1295,12 +1301,13 @@ double Variable::evaluate(char *str, Tree **tree)
 
         } else if (nbracket == 1 && fix->vector_flag) {
 
-          if (index1 > fix->size_vector)
-            error->all(FLERR,
-                       "Variable formula fix vector is accessed out-of-range");
+          if (index1 > fix->size_vector &&
+              fix->size_vector_variable == 0)
+            error->all(FLERR,"Variable formula fix vector is "
+                       "accessed out-of-range");
           if (update->whichflag > 0 && update->ntimestep % fix->global_freq)
             error->all(FLERR,"Fix in variable not computed at compatible time");
-
+          
           value1 = fix->compute_vector(index1-1);
           if (tree) {
             Tree *newtree = new Tree();
@@ -1315,11 +1322,10 @@ double Variable::evaluate(char *str, Tree **tree)
 
         } else if (nbracket == 2 && fix->array_flag) {
 
-          if (index1 > fix->size_array_rows) {
-            if (fix->size_array_rows_variable == 0)
-              error->all(FLERR,
-                         "Variable formula fix array is accessed out-of-range");
-          }
+          if (index1 > fix->size_array_rows &&
+              fix->size_array_rows_variable == 0)
+            error->all(FLERR,
+                       "Variable formula fix array is accessed out-of-range");
           if (index2 > fix->size_array_cols)
             error->all(FLERR,
                        "Variable formula fix array is accessed out-of-range");
-- 
GitLab


From 8d657c5391d4f1a1eb53113072c83b291e658c1a Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 30 Jan 2015 19:04:12 +0000
Subject: [PATCH 159/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13009
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/compute_com.html              |  8 -----
 doc/compute_com.txt               |  8 -----
 doc/compute_com_molecule.html     |  8 -----
 doc/compute_com_molecule.txt      |  8 -----
 doc/compute_displace_atom.html    |  8 -----
 doc/compute_displace_atom.txt     |  8 -----
 doc/compute_inertia_molecule.html |  8 -----
 doc/compute_inertia_molecule.txt  |  8 -----
 doc/compute_msd.html              |  8 -----
 doc/compute_msd.txt               |  8 -----
 doc/compute_msd_molecule.html     |  8 -----
 doc/compute_msd_molecule.txt      |  8 -----
 doc/fix_rigid.html                | 56 +++++++------------------------
 doc/fix_rigid.txt                 | 56 +++++++------------------------
 14 files changed, 26 insertions(+), 182 deletions(-)

diff --git a/doc/compute_com.html b/doc/compute_com.html
index b8bdb05531..c9a4441cec 100644
--- a/doc/compute_com.html
+++ b/doc/compute_com.html
@@ -40,14 +40,6 @@ and how they are set for each atom.  You can reset the image flags
 (e.g. to 0) before invoking this compute by using the <A HREF = "set.html">set
 image</A> command.
 </P>
-<P>IMPORTANT NOTE: If an atom is part of a rigid body (see the <A HREF = "fix_rigid.html">fix
-rigid</A> command), it's periodic image flags are altered,
-and its contribution to the center-of-mass may not reflect its true
-contribution.  See the <A HREF = "fix_rigid.html">fix rigid</A> command for details.
-Thus, to compute the center-of-mass of rigid bodies as they cross
-periodic boundaries, you will need to post-process a <A HREF = "dump.html">dump
-file</A> containing coordinates of the atoms in the bodies.
-</P>
 <P><B>Output info:</B>
 </P>
 <P>This compute calculates a global vector of length 3, which can be
diff --git a/doc/compute_com.txt b/doc/compute_com.txt
index 43844dfd25..9198a8f10f 100644
--- a/doc/compute_com.txt
+++ b/doc/compute_com.txt
@@ -37,14 +37,6 @@ and how they are set for each atom.  You can reset the image flags
 (e.g. to 0) before invoking this compute by using the "set
 image"_set.html command.
 
-IMPORTANT NOTE: If an atom is part of a rigid body (see the "fix
-rigid"_fix_rigid.html command), it's periodic image flags are altered,
-and its contribution to the center-of-mass may not reflect its true
-contribution.  See the "fix rigid"_fix_rigid.html command for details.
-Thus, to compute the center-of-mass of rigid bodies as they cross
-periodic boundaries, you will need to post-process a "dump
-file"_dump.html containing coordinates of the atoms in the bodies.
-
 [Output info:]
 
 This compute calculates a global vector of length 3, which can be
diff --git a/doc/compute_com_molecule.html b/doc/compute_com_molecule.html
index 4481fa76cb..b82fa1ed76 100644
--- a/doc/compute_com_molecule.html
+++ b/doc/compute_com_molecule.html
@@ -50,14 +50,6 @@ image flags and how they are set for each atom.  You can reset the
 image flags (e.g. to 0) before invoking this compute by using the <A HREF = "set.html">set
 image</A> command.
 </P>
-<P>IMPORTANT NOTE: If an atom is part of a rigid body (see the <A HREF = "fix_rigid.html">fix
-rigid</A> command), it's periodic image flags are altered,
-and its contribution to the center-of-mass may not reflect its true
-contribution.  See the <A HREF = "fix_rigid.html">fix rigid</A> command for details.
-Thus, to compute the center-of-mass of rigid bodies as they cross
-periodic boundaries, you will need to post-process a <A HREF = "dump.html">dump
-file</A> containing coordinates of the atoms in the bodies.
-</P>
 <P><B>Output info:</B>
 </P>
 <P>This compute calculates a global array where the number of rows =
diff --git a/doc/compute_com_molecule.txt b/doc/compute_com_molecule.txt
index 2830462763..1086f09f1b 100644
--- a/doc/compute_com_molecule.txt
+++ b/doc/compute_com_molecule.txt
@@ -47,14 +47,6 @@ image flags and how they are set for each atom.  You can reset the
 image flags (e.g. to 0) before invoking this compute by using the "set
 image"_set.html command.
 
-IMPORTANT NOTE: If an atom is part of a rigid body (see the "fix
-rigid"_fix_rigid.html command), it's periodic image flags are altered,
-and its contribution to the center-of-mass may not reflect its true
-contribution.  See the "fix rigid"_fix_rigid.html command for details.
-Thus, to compute the center-of-mass of rigid bodies as they cross
-periodic boundaries, you will need to post-process a "dump
-file"_dump.html containing coordinates of the atoms in the bodies.
-
 [Output info:]
 
 This compute calculates a global array where the number of rows =
diff --git a/doc/compute_displace_atom.html b/doc/compute_displace_atom.html
index 3d928b6a8d..87370be662 100644
--- a/doc/compute_displace_atom.html
+++ b/doc/compute_displace_atom.html
@@ -45,14 +45,6 @@ discussion of image flags and how they are set for each atom.  You can
 reset the image flags (e.g. to 0) before invoking this compute by
 using the <A HREF = "set.html">set image</A> command.
 </P>
-<P>IMPORTANT NOTE: If an atom is part of a rigid body (see the <A HREF = "fix_rigid.html">fix
-rigid</A> command), it's periodic image flags are altered,
-and the computed displacement may not reflect its true displacement.
-See the <A HREF = "fix_rigid.html">fix rigid</A> command for details.  Thus, to
-compute the displacement of rigid bodies as they cross periodic
-boundaries, you will need to post-process a <A HREF = "dump.html">dump file</A>
-containing coordinates of the atoms in the bodies.
-</P>
 <P>IMPORTANT NOTE: If you want the quantities calculated by this compute
 to be continuous when running from a <A HREF = "read_restart.html">restart file</A>,
 then you should use the same ID for this compute, as in the original
diff --git a/doc/compute_displace_atom.txt b/doc/compute_displace_atom.txt
index 228eb1ce9c..6f32ef0969 100644
--- a/doc/compute_displace_atom.txt
+++ b/doc/compute_displace_atom.txt
@@ -42,14 +42,6 @@ discussion of image flags and how they are set for each atom.  You can
 reset the image flags (e.g. to 0) before invoking this compute by
 using the "set image"_set.html command.
 
-IMPORTANT NOTE: If an atom is part of a rigid body (see the "fix
-rigid"_fix_rigid.html command), it's periodic image flags are altered,
-and the computed displacement may not reflect its true displacement.
-See the "fix rigid"_fix_rigid.html command for details.  Thus, to
-compute the displacement of rigid bodies as they cross periodic
-boundaries, you will need to post-process a "dump file"_dump.html
-containing coordinates of the atoms in the bodies.
-
 IMPORTANT NOTE: If you want the quantities calculated by this compute
 to be continuous when running from a "restart file"_read_restart.html,
 then you should use the same ID for this compute, as in the original
diff --git a/doc/compute_inertia_molecule.html b/doc/compute_inertia_molecule.html
index 9aa131f979..86f3e5dfb6 100644
--- a/doc/compute_inertia_molecule.html
+++ b/doc/compute_inertia_molecule.html
@@ -51,14 +51,6 @@ image flags and how they are set for each atom.  You can reset the
 image flags (e.g. to 0) before invoking this compute by using the <A HREF = "set.html">set
 image</A> command.
 </P>
-<P>IMPORTANT NOTE: If an atom is part of a rigid body (see the <A HREF = "fix_rigid.html">fix
-rigid</A> command), it's periodic image flags are altered,
-and its contribution to the inertia tensor may not reflect its true
-contribution.  See the <A HREF = "fix_rigid.html">fix rigid</A> command for details.
-Thus, to compute the inertia tensor of rigid bodies as they cross
-periodic boundaries, you will need to post-process a <A HREF = "dump.html">dump
-file</A> containing coordinates of the atoms in the bodies.
-</P>
 <P><B>Output info:</B>
 </P>
 <P>This compute calculates a global array where the number of rows =
diff --git a/doc/compute_inertia_molecule.txt b/doc/compute_inertia_molecule.txt
index 97b2e39254..d5ae0c1305 100644
--- a/doc/compute_inertia_molecule.txt
+++ b/doc/compute_inertia_molecule.txt
@@ -48,14 +48,6 @@ image flags and how they are set for each atom.  You can reset the
 image flags (e.g. to 0) before invoking this compute by using the "set
 image"_set.html command.
 
-IMPORTANT NOTE: If an atom is part of a rigid body (see the "fix
-rigid"_fix_rigid.html command), it's periodic image flags are altered,
-and its contribution to the inertia tensor may not reflect its true
-contribution.  See the "fix rigid"_fix_rigid.html command for details.
-Thus, to compute the inertia tensor of rigid bodies as they cross
-periodic boundaries, you will need to post-process a "dump
-file"_dump.html containing coordinates of the atoms in the bodies.
-
 [Output info:]
 
 This compute calculates a global array where the number of rows =
diff --git a/doc/compute_msd.html b/doc/compute_msd.html
index 7c67012f3e..a621b16d12 100644
--- a/doc/compute_msd.html
+++ b/doc/compute_msd.html
@@ -65,14 +65,6 @@ discussion of image flags and how they are set for each atom.  You can
 reset the image flags (e.g. to 0) before invoking this compute by
 using the <A HREF = "set.html">set image</A> command.
 </P>
-<P>IMPORTANT NOTE: If an atom is part of a rigid body (see the <A HREF = "fix_rigid.html">fix
-rigid</A> command), it's periodic image flags are altered,
-and its contribution to the MSD may not reflect its true contribution.
-See the <A HREF = "fix_rigid.html">fix rigid</A> command for details.  Thus, to
-compute the MSD of rigid bodies as they cross periodic boundaries, you
-will need to post-process a <A HREF = "dump.html">dump file</A> containing
-coordinates of the atoms in the bodies.
-</P>
 <P>IMPORTANT NOTE: If you want the quantities calculated by this compute
 to be continuous when running from a <A HREF = "read_restart.html">restart file</A>,
 then you should use the same ID for this compute, as in the original
diff --git a/doc/compute_msd.txt b/doc/compute_msd.txt
index 6f2b9d0f74..c2e93d4ea8 100644
--- a/doc/compute_msd.txt
+++ b/doc/compute_msd.txt
@@ -57,14 +57,6 @@ discussion of image flags and how they are set for each atom.  You can
 reset the image flags (e.g. to 0) before invoking this compute by
 using the "set image"_set.html command.
 
-IMPORTANT NOTE: If an atom is part of a rigid body (see the "fix
-rigid"_fix_rigid.html command), it's periodic image flags are altered,
-and its contribution to the MSD may not reflect its true contribution.
-See the "fix rigid"_fix_rigid.html command for details.  Thus, to
-compute the MSD of rigid bodies as they cross periodic boundaries, you
-will need to post-process a "dump file"_dump.html containing
-coordinates of the atoms in the bodies.
-
 IMPORTANT NOTE: If you want the quantities calculated by this compute
 to be continuous when running from a "restart file"_read_restart.html,
 then you should use the same ID for this compute, as in the original
diff --git a/doc/compute_msd_molecule.html b/doc/compute_msd_molecule.html
index c9448e1c1a..d1f2b2c507 100644
--- a/doc/compute_msd_molecule.html
+++ b/doc/compute_msd_molecule.html
@@ -62,14 +62,6 @@ how they are set for each atom.  You can reset the image flags
 (e.g. to 0) before invoking this compute by using the <A HREF = "set.html">set
 image</A> command.
 </P>
-<P>IMPORTANT NOTE: If an atom is part of a rigid body (see the <A HREF = "fix_rigid.html">fix
-rigid</A> command), it's periodic image flags are altered,
-and its contribution to the MSD may not reflect its true contribution.
-See the <A HREF = "fix_rigid.html">fix rigid</A> command for details.  Thus, to
-compute the MSD of rigid bodies as they cross periodic boundaries, you
-will need to post-process a <A HREF = "dump.html">dump file</A> containing
-coordinates of the atoms in the bodies.
-</P>
 <P>IMPORTANT NOTE: Unlike the <A HREF = "compute_msd.html">compute msd</A> command,
 this compute does not store the initial center-of-mass coorindates of
 its molecules in a restart file.  Thus you cannot continue the MSD per
diff --git a/doc/compute_msd_molecule.txt b/doc/compute_msd_molecule.txt
index 1c71cad1d4..f3a224270d 100644
--- a/doc/compute_msd_molecule.txt
+++ b/doc/compute_msd_molecule.txt
@@ -59,14 +59,6 @@ how they are set for each atom.  You can reset the image flags
 (e.g. to 0) before invoking this compute by using the "set
 image"_set.html command.
 
-IMPORTANT NOTE: If an atom is part of a rigid body (see the "fix
-rigid"_fix_rigid.html command), it's periodic image flags are altered,
-and its contribution to the MSD may not reflect its true contribution.
-See the "fix rigid"_fix_rigid.html command for details.  Thus, to
-compute the MSD of rigid bodies as they cross periodic boundaries, you
-will need to post-process a "dump file"_dump.html containing
-coordinates of the atoms in the bodies.
-
 IMPORTANT NOTE: Unlike the "compute msd"_compute_msd.html command,
 this compute does not store the initial center-of-mass coorindates of
 its molecules in a restart file.  Thus you cannot continue the MSD per
diff --git a/doc/fix_rigid.html b/doc/fix_rigid.html
index b0cd851b0d..33b34c9673 100644
--- a/doc/fix_rigid.html
+++ b/doc/fix_rigid.html
@@ -570,43 +570,6 @@ not do this automatically.
 <P>The rigid body contribution to the pressure of the system (virial) is
 also accounted for by this fix.
 </P>
-<P>IMPORTANT NOTE: The periodic image flags of atoms in rigid bodies are
-altered so that the rigid body can be reconstructed correctly when it
-straddles periodic boundaries.  The atom image flags are not
-incremented/decremented as they would be for non-rigid atoms as the
-rigid body crosses periodic boundaries.  Specifically, they are set so
-that the center-of-mass (COM) of the rigid body always remains inside
-the simulation box.
-</P>
-<P>This means that if you output per-atom image flags you cannot
-interpret them as you normally would.  I.e. the image flag values
-written to a <A HREF = "dump.html">dump file</A> will be different than they would
-be if the atoms were not in a rigid body.  Likewise the <A HREF = "compute_msd.html">compute
-msd</A> will not compute the expected mean-squared
-displacement for such atoms if the body moves across periodic
-boundaries.  It also means that if you have bonds between a pair of
-rigid bodies and the bond straddles a periodic boundary, you cannot
-use the <A HREF = "replicate.html">replicate</A> command to increase the system
-size.
-</P>
-<P>Here are details on how, you can post-process a dump file to calculate
-a diffusion coefficient for rigid bodies, using the altered per-atom
-image flags written to a dump file.  The image flags for atoms in the
-same rigid body can be used to unwrap the body and calculate its
-center-of-mass (COM).  As mentioned above, this COM will always be
-inside the simulation box.  Thus it will "jump" from one side of the
-box to the other when the COM crosses a periodic boundary.  If you
-keep track of the jumps, you can effectively "unwrap" the COM and use
-that value to track the displacement of each rigid body, and thus the
-mean-squared displacement (MSD) of an ensemble of bodies, and thus a
-diffusion coefficient.
-</P>
-<P>Note that fix rigid does define image flags for each rigid body, which
-are incremented when the center-of-mass of the rigid body crosses a
-periodic boundary in the usual way.  These image flags have the same
-meaning as atom images (see the "dump" command) and can be accessed
-and output as described below.
-</P>
 <HR>
 
 <P>If your simlulation is a hybrid model with a mixture of rigid bodies
@@ -737,12 +700,19 @@ array is equal to the number of rigid bodies.  The number of columns
 is 15.  Thus for each rigid body, 15 values are stored: the xyz coords
 of the center of mass (COM), the xyz components of the COM velocity,
 the xyz components of the force acting on the COM, the xyz components
-of the torque acting on the COM, and the xyz image flags of the COM,
-which have the same meaning as image flags for atom positions (see the
-"dump" command).  The force and torque values in the array are not
-affected by the <I>force</I> and <I>torque</I> keywords in the fix rigid
-command; they reflect values before any changes are made by those
-keywords.
+of the torque acting on the COM, and the xyz image flags of the COM.
+</P>
+<P>The center of mass (COM) for each body is similar to unwrapped
+coordinates written to a dump file.  It will always be inside (or
+slightly outside) the simulation box.  The image flags have the same
+meaning as image flags for atom positions (see the "dump" command).
+This means you can calculate the unwrapped COM by applying the image
+flags to the COM, the same as when unwrapped coordinates are written
+to a dump file.
+</P>
+<P>The force and torque values in the array are not affected by the
+<I>force</I> and <I>torque</I> keywords in the fix rigid command; they reflect
+values before any changes are made by those keywords.
 </P>
 <P>The ordering of the rigid bodies (by row in the array) is as follows.
 For the <I>single</I> keyword there is just one rigid body.  For the
diff --git a/doc/fix_rigid.txt b/doc/fix_rigid.txt
index cacf36b34f..1530245211 100644
--- a/doc/fix_rigid.txt
+++ b/doc/fix_rigid.txt
@@ -552,43 +552,6 @@ not do this automatically.
 The rigid body contribution to the pressure of the system (virial) is
 also accounted for by this fix.
 
-IMPORTANT NOTE: The periodic image flags of atoms in rigid bodies are
-altered so that the rigid body can be reconstructed correctly when it
-straddles periodic boundaries.  The atom image flags are not
-incremented/decremented as they would be for non-rigid atoms as the
-rigid body crosses periodic boundaries.  Specifically, they are set so
-that the center-of-mass (COM) of the rigid body always remains inside
-the simulation box.
-
-This means that if you output per-atom image flags you cannot
-interpret them as you normally would.  I.e. the image flag values
-written to a "dump file"_dump.html will be different than they would
-be if the atoms were not in a rigid body.  Likewise the "compute
-msd"_compute_msd.html will not compute the expected mean-squared
-displacement for such atoms if the body moves across periodic
-boundaries.  It also means that if you have bonds between a pair of
-rigid bodies and the bond straddles a periodic boundary, you cannot
-use the "replicate"_replicate.html command to increase the system
-size.
-
-Here are details on how, you can post-process a dump file to calculate
-a diffusion coefficient for rigid bodies, using the altered per-atom
-image flags written to a dump file.  The image flags for atoms in the
-same rigid body can be used to unwrap the body and calculate its
-center-of-mass (COM).  As mentioned above, this COM will always be
-inside the simulation box.  Thus it will "jump" from one side of the
-box to the other when the COM crosses a periodic boundary.  If you
-keep track of the jumps, you can effectively "unwrap" the COM and use
-that value to track the displacement of each rigid body, and thus the
-mean-squared displacement (MSD) of an ensemble of bodies, and thus a
-diffusion coefficient.
-
-Note that fix rigid does define image flags for each rigid body, which
-are incremented when the center-of-mass of the rigid body crosses a
-periodic boundary in the usual way.  These image flags have the same
-meaning as atom images (see the "dump" command) and can be accessed
-and output as described below.
-
 :line
 
 If your simlulation is a hybrid model with a mixture of rigid bodies
@@ -719,12 +682,19 @@ array is equal to the number of rigid bodies.  The number of columns
 is 15.  Thus for each rigid body, 15 values are stored: the xyz coords
 of the center of mass (COM), the xyz components of the COM velocity,
 the xyz components of the force acting on the COM, the xyz components
-of the torque acting on the COM, and the xyz image flags of the COM,
-which have the same meaning as image flags for atom positions (see the
-"dump" command).  The force and torque values in the array are not
-affected by the {force} and {torque} keywords in the fix rigid
-command; they reflect values before any changes are made by those
-keywords.
+of the torque acting on the COM, and the xyz image flags of the COM.
+
+The center of mass (COM) for each body is similar to unwrapped
+coordinates written to a dump file.  It will always be inside (or
+slightly outside) the simulation box.  The image flags have the same
+meaning as image flags for atom positions (see the "dump" command).
+This means you can calculate the unwrapped COM by applying the image
+flags to the COM, the same as when unwrapped coordinates are written
+to a dump file.
+
+The force and torque values in the array are not affected by the
+{force} and {torque} keywords in the fix rigid command; they reflect
+values before any changes are made by those keywords.
 
 The ordering of the rigid bodies (by row in the array) is as follows.
 For the {single} keyword there is just one rigid body.  For the
-- 
GitLab


From cef3a9da475794f9cd53017743c2d13aab65e031 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 30 Jan 2015 22:22:27 +0000
Subject: [PATCH 160/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13010
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/RIGID/fix_rigid.cpp          | 227 ++++++++++++++++---------------
 src/RIGID/fix_rigid.h            |   4 +
 src/RIGID/fix_rigid_nh.cpp       |   7 +-
 src/RIGID/fix_rigid_nh_small.cpp |  36 +++--
 src/RIGID/fix_rigid_small.cpp    | 176 +++++++++++++-----------
 src/RIGID/fix_rigid_small.h      |  16 ++-
 6 files changed, 254 insertions(+), 212 deletions(-)

diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp
index a27339979c..359e70f851 100644
--- a/src/RIGID/fix_rigid.cpp
+++ b/src/RIGID/fix_rigid.cpp
@@ -75,6 +75,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
 
   extended = orientflag = dorientflag = 0;
   body = NULL;
+  xcmimage = NULL;
   displace = NULL;
   eflags = NULL;
   orient = NULL;
@@ -352,7 +353,8 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
     } else if (strcmp(arg[iarg],"temp") == 0) {
       if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid command");
       if (strcmp(style,"rigid/nvt") != 0 && strcmp(style,"rigid/npt") != 0 &&
-          strcmp(style,"rigid/nvt/omp") != 0 && strcmp(style,"rigid/npt/omp") != 0)
+          strcmp(style,"rigid/nvt/omp") != 0 && 
+          strcmp(style,"rigid/npt/omp") != 0)
         error->all(FLERR,"Illegal fix rigid command");
       tstat_flag = 1;
       t_start = force->numeric(FLERR,arg[iarg+1]);
@@ -363,8 +365,9 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
     } else if (strcmp(arg[iarg],"iso") == 0) {
       if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid command");
       if (strcmp(style,"rigid/npt") != 0 && strcmp(style,"rigid/nph") != 0 &&
-          strcmp(style,"rigid/npt/omp") != 0 && strcmp(style,"rigid/nph/omp") != 0)
-	      error->all(FLERR,"Illegal fix rigid command");
+          strcmp(style,"rigid/npt/omp") != 0 && 
+          strcmp(style,"rigid/nph/omp") != 0)
+        error->all(FLERR,"Illegal fix rigid command");
       pcouple = XYZ;
       p_start[0] = p_start[1] = p_start[2] = force->numeric(FLERR,arg[iarg+1]);
       p_stop[0] = p_stop[1] = p_stop[2] = force->numeric(FLERR,arg[iarg+2]);
@@ -380,8 +383,9 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
     } else if (strcmp(arg[iarg],"aniso") == 0) {
       if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid command");
       if (strcmp(style,"rigid/npt") != 0 && strcmp(style,"rigid/nph") != 0 &&
-          strcmp(style,"rigid/npt/omp") != 0 && strcmp(style,"rigid/nph/omp") != 0)
-	      error->all(FLERR,"Illegal fix rigid command");
+          strcmp(style,"rigid/npt/omp") != 0 && 
+          strcmp(style,"rigid/nph/omp") != 0)
+        error->all(FLERR,"Illegal fix rigid command");
       p_start[0] = p_start[1] = p_start[2] = force->numeric(FLERR,arg[iarg+1]);
       p_stop[0] = p_stop[1] = p_stop[2] = force->numeric(FLERR,arg[iarg+2]);
       p_period[0] = p_period[1] = p_period[2] = 
@@ -396,8 +400,9 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
     } else if (strcmp(arg[iarg],"x") == 0) {
       if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid command");
       if (strcmp(style,"rigid/npt") != 0 && strcmp(style,"rigid/nph") != 0 &&
-          strcmp(style,"rigid/npt/omp") != 0 && strcmp(style,"rigid/nph/omp") != 0)
-	      error->all(FLERR,"Illegal fix rigid command");
+          strcmp(style,"rigid/npt/omp") != 0 && 
+          strcmp(style,"rigid/nph/omp") != 0)
+        error->all(FLERR,"Illegal fix rigid command");
       p_start[0] = force->numeric(FLERR,arg[iarg+1]);
       p_stop[0] = force->numeric(FLERR,arg[iarg+2]);
       p_period[0] = force->numeric(FLERR,arg[iarg+3]);
@@ -407,8 +412,9 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
     } else if (strcmp(arg[iarg],"y") == 0) {
       if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid command");
       if (strcmp(style,"rigid/npt") != 0 && strcmp(style,"rigid/nph") != 0 &&
-          strcmp(style,"rigid/npt/omp") != 0 && strcmp(style,"rigid/nph/omp") != 0)
-	      error->all(FLERR,"Illegal fix rigid command");
+          strcmp(style,"rigid/npt/omp") != 0 && 
+          strcmp(style,"rigid/nph/omp") != 0)
+        error->all(FLERR,"Illegal fix rigid command");
       p_start[1] = force->numeric(FLERR,arg[iarg+1]);
       p_stop[1] = force->numeric(FLERR,arg[iarg+2]);
       p_period[1] = force->numeric(FLERR,arg[iarg+3]);
@@ -418,8 +424,9 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
     } else if (strcmp(arg[iarg],"z") == 0) {
       if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid command");
       if (strcmp(style,"rigid/npt") != 0 && strcmp(style,"rigid/nph") != 0 &&
-          strcmp(style,"rigid/npt/omp") != 0 && strcmp(style,"rigid/nph/omp") != 0)
-	      error->all(FLERR,"Illegal fix rigid command");
+          strcmp(style,"rigid/npt/omp") != 0 && 
+          strcmp(style,"rigid/nph/omp") != 0)
+        error->all(FLERR,"Illegal fix rigid command");
       p_start[2] = force->numeric(FLERR,arg[iarg+1]);
       p_stop[2] = force->numeric(FLERR,arg[iarg+2]);
       p_period[2] = force->numeric(FLERR,arg[iarg+3]);
@@ -456,7 +463,8 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
     } else if (strcmp(arg[iarg],"tparam") == 0) {
       if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid command");
       if (strcmp(style,"rigid/nvt") != 0 && strcmp(style,"rigid/npt") != 0 && 
-          strcmp(style,"rigid/nvt/omp") != 0 && strcmp(style,"rigid/npt/omp") != 0)
+          strcmp(style,"rigid/nvt/omp") != 0 && 
+          strcmp(style,"rigid/npt/omp") != 0)
         error->all(FLERR,"Illegal fix rigid command");
       t_chain = force->inumeric(FLERR,arg[iarg+1]);
       t_iter = force->inumeric(FLERR,arg[iarg+2]);
@@ -466,7 +474,8 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
     } else if (strcmp(arg[iarg],"pchain") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix rigid command");
       if (strcmp(style,"rigid/npt") != 0 && strcmp(style,"rigid/nph") != 0 && 
-          strcmp(style,"rigid/npt/omp") != 0 && strcmp(style,"rigid/nph/omp") != 0)
+          strcmp(style,"rigid/npt/omp") != 0 && 
+          strcmp(style,"rigid/nph/omp") != 0)
         error->all(FLERR,"Illegal fix rigid command");
       p_chain = force->inumeric(FLERR,arg[iarg+1]);
       iarg += 2;
@@ -569,9 +578,10 @@ FixRigid::~FixRigid()
   memory->destroy(mol2body);
   memory->destroy(body2mol);
 
-  // delete locally stored arrays
+  // delete locally stored per-atom arrays
 
   memory->destroy(body);
+  memory->destroy(xcmimage);
   memory->destroy(displace);
   memory->destroy(eflags);
   memory->destroy(orient);
@@ -675,6 +685,16 @@ void FixRigid::init()
   else tfactor = 0.0;
 }
 
+/* ----------------------------------------------------------------------
+   invoke pre_neighbor() to insure body xcmimage flags are reset
+     needed if Verlet::setup::pbc() has remapped/migrated atoms for 2nd run
+------------------------------------------------------------------------- */
+
+void FixRigid::setup_pre_neighbor()
+{
+  pre_neighbor();
+}
+
 /* ----------------------------------------------------------------------
    compute initial fcm and torque on bodies, also initial virial
    reset all particle velocities to be consistent with vcm and omega
@@ -716,7 +736,6 @@ void FixRigid::setup(int vflag)
 
   // torque = torque on each rigid body
 
-  imageint *image = atom->image;
   double **x = atom->x;
 
   double dx,dy,dz;
@@ -729,7 +748,7 @@ void FixRigid::setup(int vflag)
     if (body[i] < 0) continue;
     ibody = body[i];
 
-    domain->unmap(x[i],image[i],unwrap);
+    domain->unmap(x[i],xcmimage[i],unwrap);
     dx = unwrap[0] - xcm[ibody][0];
     dy = unwrap[1] - xcm[ibody][1];
     dz = unwrap[2] - xcm[ibody][2];
@@ -780,6 +799,7 @@ void FixRigid::setup(int vflag)
   for (ibody = 0; ibody < nbody; ibody++)
     MathExtra::angmom_to_omega(angmom[ibody],ex_space[ibody],ey_space[ibody],
                                ez_space[ibody],inertia[ibody],omega[ibody]);
+
   set_v();
 
   // guesstimate virial as 2x the set_v contribution
@@ -897,7 +917,6 @@ void FixRigid::final_integrate()
 
   // sum over atoms to get force and torque on rigid body
 
-  imageint *image = atom->image;
   double **x = atom->x;
   double **f = atom->f;
   int nlocal = atom->nlocal;
@@ -916,7 +935,7 @@ void FixRigid::final_integrate()
     sum[ibody][1] += f[i][1];
     sum[ibody][2] += f[i][2];
 
-    domain->unmap(x[i],image[i],unwrap);
+    domain->unmap(x[i],xcmimage[i],unwrap);
     dx = unwrap[0] - xcm[ibody][0];
     dy = unwrap[1] - xcm[ibody][1];
     dz = unwrap[2] - xcm[ibody][2];
@@ -1005,72 +1024,54 @@ void FixRigid::final_integrate_respa(int ilevel, int iloop)
    done during pre_neighbor so will be after call to pbc()
      and after fix_deform::pre_exchange() may have flipped box
    use domain->remap() in case xcm is far away from box
-     due to 1st definition of rigid body or due to box flip
-   if don't do this, then atoms of a body which drifts far away
-     from a triclinic box will be remapped back into box
-     with huge displacements when the box tilt changes via set_x()
-   adjust image flag of body and image flags of all atoms in body
+     due to first-time definition of rigid body in setup_bodies_static()
+     or due to box flip
+   also adjust imagebody = rigid body image flags, due to xcm remap
+   also reset body xcmimage flags of all atoms in bodies
+   xcmimage flags are relative to xcm so that body can be unwrapped
+   if don't do this, would need xcm to move with true image flags
+     then a body could end up very far away from box
+     set_xv() will then compute huge displacements every step to 
+       reset coords of all body atoms to be back inside the box,
+       ditto for triclinic box flip, which causes numeric problems
 ------------------------------------------------------------------------- */
 
 void FixRigid::pre_neighbor()
 {
-  imageint original,oldimage,newimage;
-
-  for (int ibody = 0; ibody < nbody; ibody++) {
-    original = imagebody[ibody];
+  for (int ibody = 0; ibody < nbody; ibody++)
     domain->remap(xcm[ibody],imagebody[ibody]);
+  image_shift();
+}
 
-    if (original == imagebody[ibody]) remapflag[ibody][3] = 0;
-    else {
-      oldimage = original & IMGMASK;
-      newimage = imagebody[ibody] & IMGMASK;
-      remapflag[ibody][0] = newimage - oldimage;
-      oldimage = (original >> IMGBITS) & IMGMASK;
-      newimage = (imagebody[ibody] >> IMGBITS) & IMGMASK;
-      remapflag[ibody][1] = newimage - oldimage;
-      oldimage = original >> IMG2BITS;
-      newimage = imagebody[ibody] >> IMG2BITS;
-      remapflag[ibody][2] = newimage - oldimage;
-      remapflag[ibody][3] = 1;
-    }
-  }
+/* ----------------------------------------------------------------------
+   reset body xcmimage flags of atoms in bodies
+   xcmimage flags are relative to xcm so that body can be unwrapped
+   xcmimage = true image flag - imagebody flag
+------------------------------------------------------------------------- */
 
-  // adjust image flags of any atom in a rigid body whose xcm was remapped
-  // subtracting remapflag = new-old keeps ix,iy,iz near 0
-  //   so body is always in central simulation box
+void FixRigid::image_shift()
+{
+  int ibody;
+  imageint tdim,bdim,xdim[3];
 
   imageint *image = atom->image;
   int nlocal = atom->nlocal;
 
-  int ibody;
-  imageint idim,otherdims;
-
   for (int i = 0; i < nlocal; i++) {
-    if (body[i] == -1) continue;
-    if (remapflag[body[i]][3] == 0) continue;
+    if (body[i] < 0) continue;
     ibody = body[i];
 
-    if (remapflag[ibody][0]) {
-      idim = image[i] & IMGMASK;
-      otherdims = image[i] ^ idim;
-      idim -= remapflag[ibody][0];
-      idim &= IMGMASK;
-      image[i] = otherdims | idim;
-    }
-    if (remapflag[ibody][1]) {
-      idim = (image[i] >> IMGBITS) & IMGMASK;
-      otherdims = image[i] ^ (idim << IMGBITS);
-      idim -= remapflag[ibody][1];
-      idim &= IMGMASK;
-      image[i] = otherdims | (idim << IMGBITS);
-    }
-    if (remapflag[ibody][2]) {
-      idim = image[i] >> IMG2BITS;
-      otherdims = image[i] ^ (idim << IMG2BITS);
-      idim -= remapflag[ibody][2];
-      idim &= IMGMASK;
-      image[i] = otherdims | (idim << IMG2BITS);
-    }
+    tdim = image[i] & IMGMASK;
+    bdim = imagebody[ibody] & IMGMASK;
+    xdim[0] = IMGMAX + tdim - bdim;
+    tdim = (image[i] >> IMGBITS) & IMGMASK;
+    bdim = (imagebody[ibody] >> IMGBITS) & IMGMASK;
+    xdim[1] = IMGMAX + tdim - bdim;
+    tdim = image[i] >> IMG2BITS;
+    bdim = imagebody[ibody] >> IMG2BITS;
+    xdim[2] = IMGMAX + tdim - bdim;
+
+    xcmimage[i] = (xdim[2] << IMG2BITS) | (xdim[1] << IMGBITS) | xdim[0];
   }
 }
 
@@ -1191,7 +1192,6 @@ void FixRigid::set_xv()
   double xy,xz,yz;
   double ione[3],exone[3],eyone[3],ezone[3],vr[6],p[3][3];
 
-  imageint *image = atom->image;
   double **x = atom->x;
   double **v = atom->v;
   double **f = atom->f;
@@ -1216,9 +1216,9 @@ void FixRigid::set_xv()
     if (body[i] < 0) continue;
     ibody = body[i];
 
-    xbox = (image[i] & IMGMASK) - IMGMAX;
-    ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
-    zbox = (image[i] >> IMG2BITS) - IMGMAX;
+    xbox = (xcmimage[i] & IMGMASK) - IMGMAX;
+    ybox = (xcmimage[i] >> IMGBITS & IMGMASK) - IMGMAX;
+    zbox = (xcmimage[i] >> IMG2BITS) - IMGMAX;
 
     // save old positions and velocities for virial
 
@@ -1373,7 +1373,6 @@ void FixRigid::set_v()
   double *rmass = atom->rmass;
   double *mass = atom->mass;
   int *type = atom->type;
-  imageint *image = atom->image;
   int nlocal = atom->nlocal;
 
   double xprd = domain->xprd;
@@ -1422,9 +1421,9 @@ void FixRigid::set_v()
       fc1 = massone*(v[i][1] - v1)/dtf - f[i][1];
       fc2 = massone*(v[i][2] - v2)/dtf - f[i][2];
 
-      xbox = (image[i] & IMGMASK) - IMGMAX;
-      ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
-      zbox = (image[i] >> IMG2BITS) - IMGMAX;
+      xbox = (xcmimage[i] & IMGMASK) - IMGMAX;
+      ybox = (xcmimage[i] >> IMGBITS & IMGMASK) - IMGMAX;
+      zbox = (xcmimage[i] >> IMG2BITS) - IMGMAX;
 
       if (triclinic == 0) {
         x0 = x[i][0] + xbox*xprd;
@@ -1585,11 +1584,19 @@ void FixRigid::setup_bodies_static()
     }
   }
 
+  // first-time setting of body xcmimage flags = true image flags
+
+  if (!staticflag) {
+    imageint *image = atom->image;
+    for (i = 0; i < nlocal; i++)
+      if (body[i] >= 0) xcmimage[i] = image[i];
+      else xcmimage[i] = 0;
+  }
+
   // compute masstotal & center-of-mass of each rigid body
   // error if image flag is not 0 in a non-periodic dim
 
   double **x = atom->x;
-  imageint *image = atom->image;
 
   int *periodicity = domain->periodicity;
   double xprd = domain->xprd;
@@ -1608,9 +1615,9 @@ void FixRigid::setup_bodies_static()
     if (body[i] < 0) continue;
     ibody = body[i];
 
-    xbox = (image[i] & IMGMASK) - IMGMAX;
-    ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
-    zbox = (image[i] >> IMG2BITS) - IMGMAX;
+    xbox = (xcmimage[i] & IMGMASK) - IMGMAX;
+    ybox = (xcmimage[i] >> IMGBITS & IMGMASK) - IMGMAX;
+    zbox = (xcmimage[i] >> IMG2BITS) - IMGMAX;
     if (rmass) massone = rmass[i];
     else massone = mass[type[i]];
 
@@ -1654,9 +1661,10 @@ void FixRigid::setup_bodies_static()
     readfile(0,masstotal,xcm,inbody);
   }
 
-  // set image flags for each rigid body to default values
-  // then remap the xcm of each body back into simulation box if needed
-  // staticflag check insures this in only done once, not on successive runs
+  // one-time set of rigid body image flags to default values
+  //   staticflag insures this is only done once, not on successive runs
+  // then remap the xcm of each body back into simulation box
+  //   and reset body xcmimage flags via pre_neighbor()
 
   if (!staticflag) {
     for (ibody = 0; ibody < nbody; ibody++)
@@ -1679,9 +1687,9 @@ void FixRigid::setup_bodies_static()
     if (body[i] < 0) continue;
     ibody = body[i];
 
-    xbox = (image[i] & IMGMASK) - IMGMAX;
-    ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
-    zbox = (image[i] >> IMG2BITS) - IMGMAX;
+    xbox = (xcmimage[i] & IMGMASK) - IMGMAX;
+    ybox = (xcmimage[i] >> IMGBITS & IMGMASK) - IMGMAX;
+    zbox = (xcmimage[i] >> IMG2BITS) - IMGMAX;
 
     if (triclinic == 0) {
       xunwrap = x[i][0] + xbox*xprd;
@@ -1834,9 +1842,9 @@ void FixRigid::setup_bodies_static()
 
     ibody = body[i];
 
-    xbox = (image[i] & IMGMASK) - IMGMAX;
-    ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
-    zbox = (image[i] >> IMG2BITS) - IMGMAX;
+    xbox = (xcmimage[i] & IMGMASK) - IMGMAX;
+    ybox = (xcmimage[i] >> IMGBITS & IMGMASK) - IMGMAX;
+    zbox = (xcmimage[i] >> IMG2BITS) - IMGMAX;
 
     if (triclinic == 0) {
       xunwrap = x[i][0] + xbox*xprd;
@@ -2022,7 +2030,6 @@ void FixRigid::setup_bodies_dynamic()
   double **v = atom->v;
   double *rmass = atom->rmass;
   double *mass = atom->mass;
-  imageint *image = atom->image;
   int *type = atom->type;
   int nlocal = atom->nlocal;
 
@@ -2043,7 +2050,7 @@ void FixRigid::setup_bodies_dynamic()
     sum[ibody][1] += v[i][1] * massone;
     sum[ibody][2] += v[i][2] * massone;
 
-    domain->unmap(x[i],image[i],unwrap);
+    domain->unmap(x[i],xcmimage[i],unwrap);
     dx = unwrap[0] - xcm[ibody][0];
     dy = unwrap[1] - xcm[ibody][1];
     dz = unwrap[2] - xcm[ibody][2];
@@ -2264,6 +2271,7 @@ double FixRigid::memory_usage()
 {
   int nmax = atom->nmax;
   double bytes = nmax * sizeof(int);
+  bytes += nmax * sizeof(imageint);
   bytes += nmax*3 * sizeof(double);
   bytes += maxvatom*6 * sizeof(double);    // vatom
   if (extended) {
@@ -2281,6 +2289,7 @@ double FixRigid::memory_usage()
 void FixRigid::grow_arrays(int nmax)
 {
   memory->grow(body,nmax,"rigid:body");
+  memory->grow(xcmimage,nmax,"rigid:xcmimage");
   memory->grow(displace,nmax,3,"rigid:displace");
   if (extended) {
     memory->grow(eflags,nmax,"rigid:eflags");
@@ -2296,6 +2305,7 @@ void FixRigid::grow_arrays(int nmax)
 void FixRigid::copy_arrays(int i, int j, int delflag)
 {
   body[j] = body[i];
+  xcmimage[j] = xcmimage[i];
   displace[j][0] = displace[i][0];
   displace[j][1] = displace[i][1];
   displace[j][2] = displace[i][2];
@@ -2318,6 +2328,7 @@ void FixRigid::copy_arrays(int i, int j, int delflag)
 void FixRigid::set_arrays(int i)
 {
   body[i] = -1;
+  xcmimage[i] = 0;
   displace[i][0] = 0.0;
   displace[i][1] = 0.0;
   displace[i][2] = 0.0;
@@ -2329,13 +2340,14 @@ void FixRigid::set_arrays(int i)
 
 int FixRigid::pack_exchange(int i, double *buf)
 {
-  buf[0] = body[i];
-  buf[1] = displace[i][0];
-  buf[2] = displace[i][1];
-  buf[3] = displace[i][2];
-  if (!extended) return 4;
-
-  int m = 4;
+  buf[0] = ubuf(body[i]).d;
+  buf[1] = ubuf(xcmimage[i]).d;
+  buf[2] = displace[i][0];
+  buf[3] = displace[i][1];
+  buf[4] = displace[i][2];
+  if (!extended) return 5;
+
+  int m = 5;
   buf[m++] = eflags[i];
   for (int j = 0; j < orientflag; j++)
     buf[m++] = orient[i][j];
@@ -2353,13 +2365,14 @@ int FixRigid::pack_exchange(int i, double *buf)
 
 int FixRigid::unpack_exchange(int nlocal, double *buf)
 {
-  body[nlocal] = static_cast<int> (buf[0]);
-  displace[nlocal][0] = buf[1];
-  displace[nlocal][1] = buf[2];
-  displace[nlocal][2] = buf[3];
-  if (!extended) return 4;
-
-  int m = 4;
+  body[nlocal] = (int) ubuf(buf[0]).i;
+  xcmimage[nlocal] = (imageint) ubuf(buf[1]).i;
+  displace[nlocal][0] = buf[2];
+  displace[nlocal][1] = buf[3];
+  displace[nlocal][2] = buf[4];
+  if (!extended) return 5;
+
+  int m = 5;
   eflags[nlocal] = static_cast<int> (buf[m++]);
   for (int j = 0; j < orientflag; j++)
     orient[nlocal][j] = buf[m++];
diff --git a/src/RIGID/fix_rigid.h b/src/RIGID/fix_rigid.h
index 33ca2df345..bbaa4adf19 100644
--- a/src/RIGID/fix_rigid.h
+++ b/src/RIGID/fix_rigid.h
@@ -47,6 +47,7 @@ class FixRigid : public Fix {
   int pack_exchange(int, double *);
   int unpack_exchange(int, double *);
 
+  void setup_pre_neighbor();
   void pre_neighbor();
   int dof(int);
   void deform(int);
@@ -102,6 +103,8 @@ class FixRigid : public Fix {
   int orientflag;           // 1 if particles store spatial orientation
   int dorientflag;          // 1 if particles store dipole orientation
 
+  imageint *xcmimage;       // internal image flags for atoms in rigid bodies
+                            // set relative to in-box xcm of each body
   int *eflags;              // flags for extended particles
   double **orient;          // orientation vector of particle wrt rigid body
   double **dorient;         // orientation of dipole mu wrt rigid body
@@ -133,6 +136,7 @@ class FixRigid : public Fix {
   int POINT,SPHERE,ELLIPSOID,LINE,TRIANGLE,DIPOLE;   // bitmasks for eflags
   int OMEGA,ANGMOM,TORQUE;
 
+  void image_shift();
   void set_xv();
   void set_v();
   void setup_bodies_static();
diff --git a/src/RIGID/fix_rigid_nh.cpp b/src/RIGID/fix_rigid_nh.cpp
index 3e60453058..420b98bf81 100644
--- a/src/RIGID/fix_rigid_nh.cpp
+++ b/src/RIGID/fix_rigid_nh.cpp
@@ -615,7 +615,6 @@ void FixRigidNH::final_integrate()
   
   // sum over atoms to get force and torque on rigid body
   
-  imageint *image = atom->image;
   double **x = atom->x;
   double **f = atom->f;
   int nlocal = atom->nlocal;
@@ -642,9 +641,9 @@ void FixRigidNH::final_integrate()
     sum[ibody][1] += f[i][1];
     sum[ibody][2] += f[i][2];
       
-    xbox = (image[i] & IMGMASK) - IMGMAX;
-    ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
-    zbox = (image[i] >> IMG2BITS) - IMGMAX;
+    xbox = (xcmimage[i] & IMGMASK) - IMGMAX;
+    ybox = (xcmimage[i] >> IMGBITS & IMGMASK) - IMGMAX;
+    zbox = (xcmimage[i] >> IMG2BITS) - IMGMAX;
 
     if (triclinic == 0) {
       xunwrap = x[i][0] + xbox*xprd;
diff --git a/src/RIGID/fix_rigid_nh_small.cpp b/src/RIGID/fix_rigid_nh_small.cpp
index 7496755881..edc33eed73 100644
--- a/src/RIGID/fix_rigid_nh_small.cpp
+++ b/src/RIGID/fix_rigid_nh_small.cpp
@@ -60,32 +60,42 @@ FixRigidNHSmall::FixRigidNHSmall(LAMMPS *lmp, int narg, char **arg) :
     error->all(FLERR,"Fix rigid/small npt/nph period must be > 0.0");
   
   if (domain->dimension == 2 && p_flag[2])
-    error->all(FLERR,"Invalid fix rigid/small npt/nph command for a 2d simulation");
+    error->all(FLERR,"Invalid fix rigid/small npt/nph command "
+               "for a 2d simulation");
   if (domain->dimension == 2 && (pcouple == YZ || pcouple == XZ))
-    error->all(FLERR,"Invalid fix rigid/small npt/nph command for a 2d simulation");
+    error->all(FLERR,"Invalid fix rigid/small npt/nph command "
+               "for a 2d simulation");
 
   if (pcouple == XYZ && (p_flag[0] == 0 || p_flag[1] == 0))
-    error->all(FLERR,"Invalid fix rigid/small npt/nph command pressure settings");
+    error->all(FLERR,"Invalid fix rigid/small npt/nph command "
+               "pressure settings");
   if (pcouple == XYZ && domain->dimension == 3 && p_flag[2] == 0)
-    error->all(FLERR,"Invalid fix rigid/small npt/nph command pressure settings");
+    error->all(FLERR,"Invalid fix rigid/small npt/nph command "
+               "pressure settings");
   if (pcouple == XY && (p_flag[0] == 0 || p_flag[1] == 0))
-    error->all(FLERR,"Invalid fix rigid/small npt/nph command pressure settings");
+    error->all(FLERR,"Invalid fix rigid/small npt/nph command "
+               "pressure settings");
   if (pcouple == YZ && (p_flag[1] == 0 || p_flag[2] == 0))
-    error->all(FLERR,"Invalid fix rigid/small npt/nph command pressure settings");
+    error->all(FLERR,"Invalid fix rigid/small npt/nph command "
+               "pressure settings");
   if (pcouple == XZ && (p_flag[0] == 0 || p_flag[2] == 0))
-    error->all(FLERR,"Invalid fix rigid/small npt/nph command pressure settings");
+    error->all(FLERR,"Invalid fix rigid/small npt/nph command "
+               "pressure settings");
 
   // require periodicity in tensile dimension
 
   if (p_flag[0] && domain->xperiodic == 0)
     error->all(FLERR,
-               "Cannot use fix rigid/small npt/nph on a non-periodic dimension");
+               "Cannot use fix rigid/small npt/nph on a "
+               "non-periodic dimension");
   if (p_flag[1] && domain->yperiodic == 0)
     error->all(FLERR,
-               "Cannot use fix rigid/small npt/nph on a non-periodic dimension");
+               "Cannot use fix rigid/small npt/nph on a "
+               "non-periodic dimension");
   if (p_flag[2] && domain->zperiodic == 0)
     error->all(FLERR,
-               "Cannot use fix rigid/small npt/nph on a non-periodic dimension");
+               "Cannot use fix rigid/small npt/nph on a "
+               "non-periodic dimension");
   
   if (pcouple == XYZ && domain->dimension == 3 &&
       (p_start[0] != p_start[1] || p_start[0] != p_start[2] ||
@@ -113,7 +123,8 @@ FixRigidNHSmall::FixRigidNHSmall(LAMMPS *lmp, int narg, char **arg) :
       (p_flag[0] && p_period[0] <= 0.0) ||
       (p_flag[1] && p_period[1] <= 0.0) ||
       (p_flag[2] && p_period[2] <= 0.0))
-    error->all(FLERR,"Fix rigid/small nvt/npt/nph damping parameters must be > 0.0");
+    error->all(FLERR,"Fix rigid/small nvt/npt/nph damping parameters "
+               "must be > 0.0");
 
   // memory allocation and initialization
   
@@ -653,7 +664,6 @@ void FixRigidNHSmall::final_integrate()
   
   // sum over atoms to get force and torque on rigid body
   
-  imageint *image = atom->image;
   double **x = atom->x;
   double **f = atom->f;
   int nlocal = atom->nlocal;
@@ -678,7 +688,7 @@ void FixRigidNHSmall::final_integrate()
     fcm[1] += f[i][1];
     fcm[2] += f[i][2];
 
-    domain->unmap(x[i],image[i],unwrap);
+    domain->unmap(x[i],xcmimage[i],unwrap);
     xcm = b->xcm;
     dx = unwrap[0] - xcm[0];
     dy = unwrap[1] - xcm[1];
diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp
index 11945f7648..3561322ff6 100644
--- a/src/RIGID/fix_rigid_small.cpp
+++ b/src/RIGID/fix_rigid_small.cpp
@@ -89,6 +89,7 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
   bodyown = NULL;
   bodytag = NULL;
   atom2body = NULL;
+  xcmimage = NULL;
   displace = NULL;
   eflags = NULL;
   orient = NULL;
@@ -439,6 +440,7 @@ FixRigidSmall::~FixRigidSmall()
   memory->destroy(bodyown);
   memory->destroy(bodytag);
   memory->destroy(atom2body);
+  memory->destroy(xcmimage);
   memory->destroy(displace);
   memory->destroy(eflags);
   memory->destroy(orient);
@@ -507,11 +509,15 @@ void FixRigidSmall::init()
    allows resetting of atom properties like mass between runs
    only do static initialization once if using an infile
    cannot do this until now, b/c requires comm->setup() to have setup stencil
+   invoke pre_neighbor() to insure body xcmimage flags are reset
+     needed if Verlet::setup::pbc() has remapped/migrated atoms for 2nd run
+     setup_bodies_static() invokes pre_neighbor itself
 ------------------------------------------------------------------------- */
 
 void FixRigidSmall::setup_pre_neighbor()
 {
   if (!staticflag || !infile) setup_bodies_static();
+  else pre_neighbor();
   setup_bodies_dynamic();
 }
 
@@ -532,7 +538,6 @@ void FixRigidSmall::setup(int vflag)
 
   double **x = atom->x;
   double **f = atom->f;
-  imageint *image = atom->image;
   int nlocal = atom->nlocal;
 
   double *xcm,*fcm,*tcm;
@@ -555,7 +560,7 @@ void FixRigidSmall::setup(int vflag)
     fcm[1] += f[i][1];
     fcm[2] += f[i][2];
 
-    domain->unmap(x[i],image[i],unwrap);
+    domain->unmap(x[i],xcmimage[i],unwrap);
     xcm = b->xcm;
     dx = unwrap[0] - xcm[0];
     dy = unwrap[1] - xcm[1];
@@ -740,7 +745,6 @@ void FixRigidSmall::final_integrate()
 
   // sum over atoms to get force and torque on rigid body
 
-  imageint *image = atom->image;
   double **x = atom->x;
   double **f = atom->f;
   int nlocal = atom->nlocal;
@@ -765,7 +769,7 @@ void FixRigidSmall::final_integrate()
     fcm[1] += f[i][1];
     fcm[2] += f[i][2];
 
-    domain->unmap(x[i],image[i],unwrap);
+    domain->unmap(x[i],xcmimage[i],unwrap);
     xcm = b->xcm;
     dx = unwrap[0] - xcm[0];
     dy = unwrap[1] - xcm[1];
@@ -867,6 +871,26 @@ void FixRigidSmall::final_integrate_respa(int ilevel, int iloop)
   final_integrate();
 }
 
+/* ----------------------------------------------------------------------
+   remap xcm of each rigid body back into periodic simulation box
+   done during pre_neighbor so will be after call to pbc()
+     and after fix_deform::pre_exchange() may have flipped box
+   use domain->remap() in case xcm is far away from box
+     due to first-time definition of rigid body in setup_bodies_static()
+     or due to box flip
+   also adjust imagebody = rigid body image flags, due to xcm remap
+   also adjust rgdimage flags of all atoms in bodies for two effects
+     (1) change in true image flags due to pbc() call during exchange
+     (2) change in imagebody due to xcm remap
+   rgdimage flags are always -1,0,-1 so that body can be unwrapped
+     around in-box xcm and stay close to simulation box
+   if don't do this, then a body could end up very far away
+     when unwrapped by true image flags, and set_xv() will
+     compute huge displacements every step to reset coords of 
+     all the body atoms to be back inside the box, ditto for triclinic box flip
+     note: so just want to avoid that numeric probem?
+------------------------------------------------------------------------- */
+
 /* ----------------------------------------------------------------------
    atom to processor assignments have changed,
      so acquire ghost bodies and setup atom2body
@@ -883,31 +907,6 @@ void FixRigidSmall::final_integrate_respa(int ilevel, int iloop)
 
 void FixRigidSmall::pre_neighbor()
 {
-  // remap xcm and image flags of each body as needed
-
-  imageint original,oldimage,newimage;
-
-  for (int ibody = 0; ibody < nlocal_body; ibody++) {
-    Body *b = &body[ibody];
-
-    original = b->image;
-    domain->remap(b->xcm,b->image);
-
-    if (original == b->image) b->remapflag[3] = 0;
-    else {
-      oldimage = original & IMGMASK;
-      newimage = b->image & IMGMASK;
-      b->remapflag[0] = newimage - oldimage;
-      oldimage = (original >> IMGBITS) & IMGMASK;
-      newimage = (b->image >> IMGBITS) & IMGMASK;
-      b->remapflag[1] = newimage - oldimage;
-      oldimage = original >> IMG2BITS;
-      newimage = b->image >> IMG2BITS;
-      b->remapflag[2] = newimage - oldimage;
-      b->remapflag[3] = 1;
-    }
-  }
-
   // acquire ghost bodies via forward comm
   // also gets new remapflags needed for adjusting atom image flags
   // reset atom2body for owned atoms
@@ -919,40 +918,42 @@ void FixRigidSmall::pre_neighbor()
   reset_atom2body();
   //check(4);
 
-  // adjust image flags of any atom in a rigid body whose xcm was remapped
+  for (int ibody = 0; ibody < nlocal_body; ibody++) {
+    Body *b = &body[ibody];
+    domain->remap(b->xcm,b->image);
+  }  
+  image_shift();
+}
+
+/* ----------------------------------------------------------------------
+   reset body xcmimage flags of atoms in bodies
+   xcmimage flags are relative to xcm so that body can be unwrapped
+   xcmimage = true image flag - imagebody flag
+------------------------------------------------------------------------- */
+
+void FixRigidSmall::image_shift()
+{
+  int ibody;
+  imageint tdim,bdim,xdim[3];
 
   imageint *image = atom->image;
   int nlocal = atom->nlocal;
 
-  imageint idim,otherdims;
-
   for (int i = 0; i < nlocal; i++) {
     if (atom2body[i] < 0) continue;
     Body *b = &body[atom2body[i]];
 
-    if (b->remapflag[3] == 0) continue;
+    tdim = image[i] & IMGMASK;
+    bdim = b->image & IMGMASK;
+    xdim[0] = IMGMAX + tdim - bdim;
+    tdim = (image[i] >> IMGBITS) & IMGMASK;
+    bdim = (b->image >> IMGBITS) & IMGMASK;
+    xdim[1] = IMGMAX + tdim - bdim;
+    tdim = image[i] >> IMG2BITS;
+    bdim = b->image >> IMG2BITS;
+    xdim[2] = IMGMAX + tdim - bdim;
 
-    if (b->remapflag[0]) {
-      idim = image[i] & IMGMASK;
-      otherdims = image[i] ^ idim;
-      idim -= b->remapflag[0];
-      idim &= IMGMASK;
-      image[i] = otherdims | idim;
-    }
-    if (b->remapflag[1]) {
-      idim = (image[i] >> IMGBITS) & IMGMASK;
-      otherdims = image[i] ^ (idim << IMGBITS);
-      idim -= b->remapflag[1];
-      idim &= IMGMASK;
-      image[i] = otherdims | (idim << IMGBITS);
-    }
-    if (b->remapflag[2]) {
-      idim = image[i] >> IMG2BITS;
-      otherdims = image[i] ^ (idim << IMG2BITS);
-      idim -= b->remapflag[2];
-      idim &= IMGMASK;
-      image[i] = otherdims | (idim << IMG2BITS);
-    }
+    xcmimage[i] = (xdim[2] << IMG2BITS) | (xdim[1] << IMGBITS) | xdim[0];
   }
 }
 
@@ -1091,7 +1092,6 @@ void FixRigidSmall::set_xv()
   double xz = domain->xz;
   double yz = domain->yz;
 
-  imageint *image = atom->image;
   double **x = atom->x;
   double **v = atom->v;
   double **f = atom->f;
@@ -1106,9 +1106,9 @@ void FixRigidSmall::set_xv()
     if (atom2body[i] < 0) continue;
     Body *b = &body[atom2body[i]];
 
-    xbox = (image[i] & IMGMASK) - IMGMAX;
-    ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
-    zbox = (image[i] >> IMG2BITS) - IMGMAX;
+    xbox = (xcmimage[i] & IMGMASK) - IMGMAX;
+    ybox = (xcmimage[i] >> IMGBITS & IMGMASK) - IMGMAX;
+    zbox = (xcmimage[i] >> IMG2BITS) - IMGMAX;
 
     // save old positions and velocities for virial
 
@@ -1264,7 +1264,6 @@ void FixRigidSmall::set_v()
   double *rmass = atom->rmass;
   double *mass = atom->mass;
   int *type = atom->type;
-  imageint *image = atom->image;
   int nlocal = atom->nlocal;
 
   // set v of each atom
@@ -1300,9 +1299,9 @@ void FixRigidSmall::set_v()
       fc1 = massone*(v[i][1] - v1)/dtf - f[i][1];
       fc2 = massone*(v[i][2] - v2)/dtf - f[i][2];
 
-      xbox = (image[i] & IMGMASK) - IMGMAX;
-      ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
-      zbox = (image[i] >> IMG2BITS) - IMGMAX;
+      xbox = (xcmimage[i] & IMGMASK) - IMGMAX;
+      ybox = (xcmimage[i] >> IMGBITS & IMGMASK) - IMGMAX;
+      zbox = (xcmimage[i] >> IMG2BITS) - IMGMAX;
 
       if (triclinic == 0) {
         x0 = x[i][0] + xbox*xprd;
@@ -1771,6 +1770,15 @@ void FixRigidSmall::setup_bodies_static()
     }
   }
 
+  // first-time setting of body xcmimage flags = true image flags
+
+  if (!staticflag) {
+    imageint *image = atom->image;
+    for (i = 0; i < nlocal; i++)
+      if (bodytag[i] >= 0) xcmimage[i] = image[i];
+      else xcmimage[i] = 0;
+  }
+
   // acquire ghost bodies via forward comm
   // set atom2body for ghost atoms via forward comm
   // set atom2body for other owned atoms via reset_atom2body()
@@ -1783,7 +1791,6 @@ void FixRigidSmall::setup_bodies_static()
   // compute mass & center-of-mass of each rigid body
 
   double **x = atom->x;
-  imageint *image = atom->image;
 
   double *xcm;
 
@@ -1803,7 +1810,7 @@ void FixRigidSmall::setup_bodies_static()
     if (rmass) massone = rmass[i];
     else massone = mass[type[i]];
 
-    domain->unmap(x[i],image[i],unwrap);
+    domain->unmap(x[i],xcmimage[i],unwrap);
     xcm = b->xcm;
     xcm[0] += unwrap[0] * massone;
     xcm[1] += unwrap[1] * massone;
@@ -1833,14 +1840,16 @@ void FixRigidSmall::setup_bodies_static()
     readfile(0,NULL,inbody);
   }
 
-  // set image flags for each rigid body to default values
-  // then remap the xcm of each body back into simulation box if needed
-  // staticflag check insures this in only done once, not on successive runs
+  // one-time set of rigid body image flags to default values
+  //   staticflag insures this is only done once, not on successive runs
+  // then remap the xcm of each body back into simulation box
+  //   and reset body xcmimage flags via pre_neighbor()
 
-  if (!staticflag)
+  if (!staticflag) {
     for (ibody = 0; ibody < nlocal_body; ibody++)
       body[ibody].image = ((imageint) IMGMAX << IMG2BITS) | 
         ((imageint) IMGMAX << IMGBITS) | IMGMAX;
+  }
 
   pre_neighbor();
 
@@ -1859,7 +1868,7 @@ void FixRigidSmall::setup_bodies_static()
     if (atom2body[i] < 0) continue;
     Body *b = &body[atom2body[i]];
 
-    domain->unmap(x[i],image[i],unwrap);
+    domain->unmap(x[i],xcmimage[i],unwrap);
     xcm = b->xcm;
     dx = unwrap[0] - xcm[0];
     dy = unwrap[1] - xcm[1];
@@ -2015,7 +2024,7 @@ void FixRigidSmall::setup_bodies_static()
 
     Body *b = &body[atom2body[i]];
 
-    domain->unmap(x[i],image[i],unwrap);
+    domain->unmap(x[i],xcmimage[i],unwrap);
     xcm = b->xcm;
     delta[0] = unwrap[0] - xcm[0];
     delta[1] = unwrap[1] - xcm[1];
@@ -2203,7 +2212,6 @@ void FixRigidSmall::setup_bodies_dynamic()
   double *rmass = atom->rmass;
   double *mass = atom->mass;
   int *type = atom->type;
-  imageint *image = atom->image;
   int nlocal = atom->nlocal;
 
   double *xcm,*vcm,*acm;
@@ -2229,7 +2237,7 @@ void FixRigidSmall::setup_bodies_dynamic()
     vcm[1] += v[i][1] * massone;
     vcm[2] += v[i][2] * massone;
 
-    domain->unmap(x[i],image[i],unwrap);
+    domain->unmap(x[i],xcmimage[i],unwrap);
     xcm = b->xcm;
     dx = unwrap[0] - xcm[0];
     dy = unwrap[1] - xcm[1];
@@ -2525,6 +2533,7 @@ void FixRigidSmall::grow_arrays(int nmax)
   memory->grow(bodyown,nmax,"rigid/small:bodyown");
   memory->grow(bodytag,nmax,"rigid/small:bodytag");
   memory->grow(atom2body,nmax,"rigid/small:atom2body");
+  memory->grow(xcmimage,nmax,"rigid/small:xcmimage");
   memory->grow(displace,nmax,3,"rigid/small:displace");
   if (extended) {
     memory->grow(eflags,nmax,"rigid/small:eflags");
@@ -2540,6 +2549,7 @@ void FixRigidSmall::grow_arrays(int nmax)
 void FixRigidSmall::copy_arrays(int i, int j, int delflag)
 {
   bodytag[j] = bodytag[i];
+  xcmimage[j] = xcmimage[i];
   displace[j][0] = displace[i][0];
   displace[j][1] = displace[i][1];
   displace[j][2] = displace[i][2];
@@ -2579,6 +2589,7 @@ void FixRigidSmall::set_arrays(int i)
   bodyown[i] = -1;
   bodytag[i] = 0;
   atom2body[i] = -1;
+  xcmimage[i] = 0;
   displace[i][0] = 0.0;
   displace[i][1] = 0.0;
   displace[i][2] = 0.0;
@@ -2670,13 +2681,14 @@ void FixRigidSmall::set_molecule(int nlocalprev, tagint tagprev, int imol,
 int FixRigidSmall::pack_exchange(int i, double *buf)
 {
   buf[0] = ubuf(bodytag[i]).d;
-  buf[1] = displace[i][0];
-  buf[2] = displace[i][1];
-  buf[3] = displace[i][2];
+  buf[1] = ubuf(xcmimage[i]).d;
+  buf[2] = displace[i][0];
+  buf[3] = displace[i][1];
+  buf[4] = displace[i][2];
 
   // extended attribute info
 
-  int m = 4;
+  int m = 5;
   if (extended) {
     buf[m++] = eflags[i];
     for (int j = 0; j < orientflag; j++)
@@ -2714,13 +2726,14 @@ int FixRigidSmall::pack_exchange(int i, double *buf)
 int FixRigidSmall::unpack_exchange(int nlocal, double *buf)
 {
   bodytag[nlocal] = (tagint) ubuf(buf[0]).i;
-  displace[nlocal][0] = buf[1];
-  displace[nlocal][1] = buf[2];
-  displace[nlocal][2] = buf[3];
+  xcmimage[nlocal] = (imageint) ubuf(buf[1]).i;
+  displace[nlocal][0] = buf[2];
+  displace[nlocal][1] = buf[3];
+  displace[nlocal][2] = buf[4];
 
   // extended attribute info
 
-  int m = 4;
+  int m = 5;
   if (extended) {
     eflags[nlocal] = static_cast<int> (buf[m++]);
     for (int j = 0; j < orientflag; j++)
@@ -3327,7 +3340,8 @@ double FixRigidSmall::compute_scalar()
 double FixRigidSmall::memory_usage()
 {
   int nmax = atom->nmax;
-  double bytes = 2 * nmax * sizeof(int);
+  double bytes = nmax*2 * sizeof(int);
+  bytes += nmax * sizeof(imageint);
   bytes += nmax*3 * sizeof(double);
   bytes += maxvatom*6 * sizeof(double);     // vatom
   if (extended) {
diff --git a/src/RIGID/fix_rigid_small.h b/src/RIGID/fix_rigid_small.h
index 56e4a20255..5d8f819fe9 100644
--- a/src/RIGID/fix_rigid_small.h
+++ b/src/RIGID/fix_rigid_small.h
@@ -117,15 +117,16 @@ class FixRigidSmall : public Fix {
                         // ID = tag of atom that owns body
   int *atom2body;       // index of owned/ghost body this atom is in, -1 if not
                         // can point to original or any image of the body
+  imageint *xcmimage;   // internal image flags for atoms in rigid bodies
+                        // set relative to in-box xcm of each body
   double **displace;    // displacement of each atom in body coords
+  int *eflags;          // flags for extended particles
+  double **orient;      // orientation vector of particle wrt rigid body
+  double **dorient;     // orientation of dipole mu wrt rigid body
 
-  int *eflags;              // flags for extended particles
-  double **orient;          // orientation vector of particle wrt rigid body
-  double **dorient;         // orientation of dipole mu wrt rigid body
-
-  int extended;             // 1 if any particles have extended attributes
-  int orientflag;           // 1 if particles store spatial orientation
-  int dorientflag;          // 1 if particles store dipole orientation
+  int extended;         // 1 if any particles have extended attributes
+  int orientflag;       // 1 if particles store spatial orientation
+  int dorientflag;      // 1 if particles store dipole orientation
 
   int POINT,SPHERE,ELLIPSOID,LINE,TRIANGLE,DIPOLE;   // bitmasks for eflags
   int OMEGA,ANGMOM,TORQUE;
@@ -182,6 +183,7 @@ class FixRigidSmall : public Fix {
   double *rsqclose;
   double rsqfar;
 
+  void image_shift();
   void set_xv();
   void set_v();
   void create_bodies();
-- 
GitLab


From dc2d3afff51cb76810c40ef6810b6c972ffe1424 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 30 Jan 2015 22:22:31 +0000
Subject: [PATCH 161/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13011
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/QEQ/fix_qeq.cpp          | 177 ++++++++++++++++-------------------
 src/QEQ/fix_qeq.h            |   3 +-
 src/QEQ/fix_qeq_dynamic.cpp  |   8 +-
 src/QEQ/fix_qeq_point.cpp    |  35 ++-----
 src/QEQ/fix_qeq_shielded.cpp |  38 +++-----
 src/QEQ/fix_qeq_slater.cpp   |  89 +++---------------
 src/QEQ/fix_qeq_slater.h     |   1 -
 7 files changed, 115 insertions(+), 236 deletions(-)

diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp
index 999b9f371e..9d5b82b540 100644
--- a/src/QEQ/fix_qeq.cpp
+++ b/src/QEQ/fix_qeq.cpp
@@ -61,8 +61,8 @@ FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) :
 
   shld = NULL;
 
-  n = n_cap = 0;
-  N = nmax = 0;
+  nlocal = n_cap = 0;
+  nall = nmax = 0;
   m_fill = m_cap = 0;
   pack_flag = 0;
   s = NULL;
@@ -72,8 +72,6 @@ FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) :
   Hdia_inv = NULL;
   b_s = NULL;
   b_t = NULL;
-  b_prc = NULL;
-  b_prm = NULL;
 
   // CG
   p = NULL;
@@ -102,11 +100,13 @@ FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) :
   s_hist = t_hist = NULL;
   grow_arrays(atom->nmax);
   atom->add_callback(0);
+  
   for( int i = 0; i < atom->nmax; i++ )
     for (int j = 0; j < nprev; ++j )
-      s_hist[i][j] = t_hist[i][j] = 0;
+      s_hist[i][j] = t_hist[i][j] = atom->q[i];
 
   read_file(arg[7]);
+
 }
 
 /* ---------------------------------------------------------------------- */
@@ -147,48 +147,44 @@ void FixQEq::allocate_storage()
 {
   nmax = atom->nmax;
 
-    memory->create(s,nmax,"qeq:s");
-    memory->create(t,nmax,"qeq:t");
+  memory->create(s,nmax,"qeq:s");
+  memory->create(t,nmax,"qeq:t");
 
-    memory->create(Hdia_inv,nmax,"qeq:Hdia_inv");
-    memory->create(b_s,nmax,"qeq:b_s");
-    memory->create(b_t,nmax,"qeq:b_t");
-    memory->create(b_prc,nmax,"qeq:b_prc");
-    memory->create(b_prm,nmax,"qeq:b_prm");
+  memory->create(Hdia_inv,nmax,"qeq:Hdia_inv");
+  memory->create(b_s,nmax,"qeq:b_s");
+  memory->create(b_t,nmax,"qeq:b_t");
 
-    memory->create(p,nmax,"qeq:p");
-    memory->create(q,nmax,"qeq:q");
-    memory->create(r,nmax,"qeq:r");
-    memory->create(d,nmax,"qeq:d");
+  memory->create(p,nmax,"qeq:p");
+  memory->create(q,nmax,"qeq:q");
+  memory->create(r,nmax,"qeq:r");
+  memory->create(d,nmax,"qeq:d");
 
-    memory->create(chizj,nmax,"qeq:chizj");
-    memory->create(qf,nmax,"qeq:qf");
-    memory->create(q1,nmax,"qeq:q1");
-    memory->create(q2,nmax,"qeq:q2");
+  memory->create(chizj,nmax,"qeq:chizj");
+  memory->create(qf,nmax,"qeq:qf");
+  memory->create(q1,nmax,"qeq:q1");
+  memory->create(q2,nmax,"qeq:q2");
 }
 
 /* ---------------------------------------------------------------------- */
 
 void FixQEq::deallocate_storage()
 {
-    memory->destroy(s);
-    memory->destroy(t);
+  memory->destroy(s);
+  memory->destroy(t);
 
-    memory->destroy( Hdia_inv );
-    memory->destroy( b_s );
-    memory->destroy( b_t );
-    memory->destroy( b_prc );
-    memory->destroy( b_prm );
+  memory->destroy( Hdia_inv );
+  memory->destroy( b_s );
+  memory->destroy( b_t );
 
-    memory->destroy( p );
-    memory->destroy( q );
-    memory->destroy( r );
-    memory->destroy( d );
+  memory->destroy( p );
+  memory->destroy( q );
+  memory->destroy( r );
+  memory->destroy( d );
 
-    memory->destroy( chizj );
-    memory->destroy( qf );
-    memory->destroy( q1 );
-    memory->destroy( q2 );
+  memory->destroy( chizj );
+  memory->destroy( qf );
+  memory->destroy( q1 );
+  memory->destroy( q2 );
 }
 
 /* ---------------------------------------------------------------------- */
@@ -213,9 +209,9 @@ void FixQEq::allocate_matrix()
   mincap = MIN_CAP;
   safezone = SAFE_ZONE;
 
-  n = atom->nlocal;
-  n_cap = MAX( (int)(n * safezone), mincap );
-  N = atom->nlocal + atom->nghost;
+  nlocal = atom->nlocal;
+  n_cap = MAX( (int)(nlocal * safezone), mincap );
+  nall = atom->nlocal + atom->nghost;
 
   // determine the total space for the H matrix
 
@@ -302,18 +298,16 @@ void FixQEq::min_setup_pre_force(int vflag)
 
 void FixQEq::init_storage()
 {
-  int N = atom->nlocal + atom->nghost;
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
 
-  for( int i = 0; i < N; i++ ) {
+  for( int i = 0; i < nall; i++ ) {
     Hdia_inv[i] = 1. / eta[atom->type[i]];
     b_s[i] = -chi[atom->type[i]];
     b_t[i] = -1.0;
-    b_prc[i] = 0;
-    b_prm[i] = 0;
-    s[i] = t[i] = 0;
+    s[i] = t[i] = atom->q[i];
 
     chizj[i] = 0.0;
-
     qf[i] = 0.0;
     q1[i] = 0.0;
     q2[i] = 0.0;
@@ -338,65 +332,60 @@ void FixQEq::min_pre_force(int vflag)
 
 int FixQEq::CG( double *b, double *x )
 {
-  int  i, j;
+  int  loop, i, ii, inum, *ilist;
   double tmp, alfa, beta, b_norm;
   double sig_old, sig_new;
 
-  int nn, jj;
-  int *ilist;
-
-  nn = list->inum;
+  inum = list->inum;
   ilist = list->ilist;
 
   pack_flag = 1;
   sparse_matvec( &H, x, q );
-  comm->reverse_comm_fix( this ); //Coll_Vector( q );
+  comm->reverse_comm_fix( this );
 
-  vector_sum( r , 1.,  b, -1., q, nn );
+  vector_sum( r , 1.,  b, -1., q, inum );
 
-  for( jj = 0; jj < nn; ++jj ) {
-    j = ilist[jj];
-    if (atom->mask[j] & groupbit)
-      d[j] = r[j] * Hdia_inv[j]; //pre-condition
+  for( ii = 0; ii < inum; ++ii ) {
+    i = ilist[ii];
+    if (atom->mask[i] & groupbit)
+      d[i] = r[i] * Hdia_inv[i];
   }
 
-  b_norm = parallel_norm( b, nn );
-  sig_new = parallel_dot( r, d, nn);
+  b_norm = parallel_norm( b, inum );
+  sig_new = parallel_dot( r, d, inum);
 
-  for( i = 1; i < maxiter && sqrt(sig_new) / b_norm > tolerance; ++i ) {
-    comm->forward_comm_fix(this); //Dist_vector( d );
+  for( loop = 1; loop < maxiter && sqrt(sig_new)/b_norm > tolerance; ++loop ) {
+    comm->forward_comm_fix(this);
     sparse_matvec( &H, d, q );
-    comm->reverse_comm_fix(this); //Coll_vector( q );
+    comm->reverse_comm_fix(this);
 
-    tmp = parallel_dot( d, q, nn);
+    tmp = parallel_dot( d, q, inum);
     alfa = sig_new / tmp;
 
-    vector_add( x, alfa, d, nn );
-    vector_add( r, -alfa, q, nn );
+    vector_add( x, alfa, d, inum );
+    vector_add( r, -alfa, q, inum );
 
-    // pre-conditioning
-    for( jj = 0; jj < nn; ++jj ) {
-      j = ilist[jj];
-      if (atom->mask[j] & groupbit)
-        p[j] = r[j] * Hdia_inv[j];
+    for( ii = 0; ii < inum; ++ii ) {
+      i = ilist[ii];
+      if (atom->mask[i] & groupbit)
+        p[i] = r[i] * Hdia_inv[i];
     }
 
     sig_old = sig_new;
-    sig_new = parallel_dot( r, p, nn);
+    sig_new = parallel_dot( r, p, inum);
 
     beta = sig_new / sig_old;
-    vector_sum( d, 1., p, beta, d, nn );
-
+    vector_sum( d, 1., p, beta, d, inum );
   }
 
-  if (i >= maxiter && comm->me == 0) {
+  if (loop >= maxiter && comm->me == 0) {
     char str[128];
     sprintf(str,"Fix qeq CG convergence failed (%g) after %d iterations "
-            "at " BIGINT_FORMAT " step",sqrt(sig_new) / b_norm,i,update->ntimestep);
+            "at " BIGINT_FORMAT " step",sqrt(sig_new)/b_norm,loop,update->ntimestep);
     error->warning(FLERR,str);
   }
 
-  return i;
+  return loop;
 }
 
 
@@ -405,22 +394,21 @@ int FixQEq::CG( double *b, double *x )
 void FixQEq::sparse_matvec( sparse_matrix *A, double *x, double *b )
 {
   int i, j, itr_j;
-  int nn, NN;
 
-  nn = atom->nlocal;
-  NN = atom->nlocal + atom->nghost;
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
 
-  for( i = 0; i < nn; ++i ) {
+  for( i = 0; i < nlocal; ++i ) {
     if (atom->mask[i] & groupbit)
       b[i] = eta[ atom->type[i] ] * x[i];
   }
 
-  for( i = nn; i < NN; ++i ) {
+  for( i = nlocal; i < nall; ++i ) {
     if (atom->mask[i] & groupbit)
       b[i] = 0;
   }
 
-  for( i = 0; i < nn; ++i ) {
+  for( i = 0; i < nlocal; ++i ) {
     if (atom->mask[i] & groupbit) {
       for( itr_j=A->firstnbr[i]; itr_j<A->firstnbr[i]+A->numnbrs[i]; itr_j++) {
         j = A->jlist[itr_j];
@@ -436,26 +424,23 @@ void FixQEq::sparse_matvec( sparse_matrix *A, double *x, double *b )
 
 void FixQEq::calculate_Q()
 {
-  int i, k;
+  int i, k, inum, ii;
+  int *ilist;
   double u, s_sum, t_sum;
   double *q = atom->q;
 
-  int nn, ii;
-  int *ilist;
-
-  nn = list->inum;
+  inum = list->inum;
   ilist = list->ilist;
 
-  s_sum = parallel_vector_acc( s, nn );
-  t_sum = parallel_vector_acc( t, nn);
+  s_sum = parallel_vector_acc( s, inum );
+  t_sum = parallel_vector_acc( t, inum);
   u = s_sum / t_sum;
 
-  for( ii = 0; ii < nn; ++ii ) {
+  for( ii = 0; ii < inum; ++ii ) {
     i = ilist[ii];
     if (atom->mask[i] & groupbit) {
       q[i] = s[i] - u * t[i];
 
-      /* backup s & t */
       for( k = 4; k > 0; --k ) {
         s_hist[i][k] = s_hist[i][k-1];
         t_hist[i][k] = t_hist[i][k-1];
@@ -485,7 +470,7 @@ int FixQEq::pack_forward_comm(int n, int *list, double *buf,
   else if( pack_flag == 4 )
     for(m = 0; m < n; m++) buf[m] = atom->q[list[m]];
 
-  return n;
+  return m;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -510,7 +495,7 @@ int FixQEq::pack_reverse_comm(int n, int first, double *buf)
 {
   int i, m;
   for(m = 0, i = first; m < n; m++, i++) buf[m] = q[i];
-  return n;
+  return m;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -576,10 +561,10 @@ int FixQEq::pack_exchange(int i, double *buf)
    unpack values in local atom-based array from exchange with another proc
 ------------------------------------------------------------------------- */
 
-int FixQEq::unpack_exchange(int nlocal, double *buf)
+int FixQEq::unpack_exchange(int n, double *buf)
 {
-  for (int m = 0; m < nprev; m++) s_hist[nlocal][m] = buf[m];
-  for (int m = 0; m < nprev; m++) t_hist[nlocal][m] = buf[nprev+m];
+  for (int m = 0; m < nprev; m++) s_hist[n][m] = buf[m];
+  for (int m = 0; m < nprev; m++) t_hist[n][m] = buf[nprev+m];
   return nprev*2;
 }
 
@@ -595,8 +580,6 @@ double FixQEq::parallel_norm( double *v, int n )
 
   ilist = list->ilist;
 
-  my_sum = 0.0;
-  norm_sqr = 0.0;
   for( ii = 0; ii < n; ++ii ) {
     i = ilist[ii];
     if (atom->mask[i] & groupbit)
@@ -714,7 +697,7 @@ void FixQEq::read_file(char *file)
     fp = force->open_potential(file);
     if (fp == NULL) {
       char str[128];
-      sprintf(str,"Cannot open Tersoff potential file %s",file);
+      sprintf(str,"Cannot open fix qeq parameter file %s",file);
       error->one(FLERR,str);
     }
   }
diff --git a/src/QEQ/fix_qeq.h b/src/QEQ/fix_qeq.h
index 9128d8e16f..fa197254f7 100644
--- a/src/QEQ/fix_qeq.h
+++ b/src/QEQ/fix_qeq.h
@@ -53,7 +53,7 @@ class FixQEq : public Fix {
 
  protected:
   int nevery;
-  int n, N, m_fill;
+  int nlocal, nall, m_fill;
   int n_cap, nmax, m_cap;
   int pack_flag;
   int nlevels_respa;
@@ -91,7 +91,6 @@ class FixQEq : public Fix {
   sparse_matrix H;
   double *Hdia_inv;
   double *b_s, *b_t;
-  double *b_prc, *b_prm;
   double *p, *q, *r, *d;
 
   // streitz-mintmire
diff --git a/src/QEQ/fix_qeq_dynamic.cpp b/src/QEQ/fix_qeq_dynamic.cpp
index 5db7d28713..8c7e156299 100644
--- a/src/QEQ/fix_qeq_dynamic.cpp
+++ b/src/QEQ/fix_qeq_dynamic.cpp
@@ -103,9 +103,6 @@ void FixQEqDynamic::pre_force(int vflag)
 
   if (update->ntimestep % nevery) return;
 
-  n = atom->nlocal;
-  N = atom->nlocal + atom->nghost;
-
   if( atom->nmax > nmax ) reallocate_storage();
 
   inum = list->inum;
@@ -231,6 +228,7 @@ double FixQEqDynamic::compute_eneg()
     }
   }
 
+  pack_flag = 2;
   comm->reverse_comm_fix(this);
 
   // sum charge force on each node and return it
@@ -258,7 +256,7 @@ int FixQEqDynamic::pack_forward_comm(int n, int *list, double *buf,
   else if( pack_flag == 2 )
     for(m = 0; m < n; m++) buf[m] = qf[list[m]];
 
-  return n;
+  return m;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -279,7 +277,7 @@ int FixQEqDynamic::pack_reverse_comm(int n, int first, double *buf)
 {
   int i, m;
   for(m = 0, i = first; m < n; m++, i++) buf[m] = qf[i];
-  return n;
+  return m;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/QEQ/fix_qeq_point.cpp b/src/QEQ/fix_qeq_point.cpp
index 2f9e31c2b3..d7dcb0d9a4 100644
--- a/src/QEQ/fix_qeq_point.cpp
+++ b/src/QEQ/fix_qeq_point.cpp
@@ -71,12 +71,11 @@ void FixQEqPoint::pre_force(int vflag)
 {
   if (update->ntimestep % nevery) return;
 
-  n = atom->nlocal;
-  N = atom->nlocal + atom->nghost;
+  nlocal = atom->nlocal;
 
   if( atom->nmax > nmax ) reallocate_storage();
 
-  if( n > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE )
+  if( nlocal > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE )
     reallocate_matrix();
 
   init_matvec();
@@ -93,13 +92,13 @@ void FixQEqPoint::init_matvec()
 {
   compute_H();
 
-  int nn, ii, i;
+  int inum, ii, i;
   int *ilist;
 
-  nn = list->inum;
+  inum = list->inum;
   ilist = list->ilist;
 
-  for( ii = 0; ii < nn; ++ii ) {
+  for( ii = 0; ii < inum; ++ii ) {
     i = ilist[ii];
     if (atom->mask[i] & groupbit) {
       Hdia_inv[i] = 1. / eta[ atom->type[i] ];
@@ -121,11 +120,10 @@ void FixQEqPoint::init_matvec()
 void FixQEqPoint::compute_H()
 {
   int inum, jnum, *ilist, *jlist, *numneigh, **firstneigh;
-  int i, j, ii, jj, flag;
-  double **x, SMALL = 0.0001;
+  int i, j, ii, jj;
+  double **x;
   double dx, dy, dz, r_sqr, r;
 
-  tagint *tag = atom->tag;
   x = atom->x;
   int *mask = atom->mask;
 
@@ -136,7 +134,6 @@ void FixQEqPoint::compute_H()
 
   // fill in the H matrix
   m_fill = 0;
-  r_sqr = 0;
   for( ii = 0; ii < inum; ii++ ) {
     i = ilist[ii];
     if (mask[i] & groupbit) {
@@ -153,24 +150,10 @@ void FixQEqPoint::compute_H()
         dz = x[j][2] - x[i][2];
         r_sqr = dx*dx + dy*dy + dz*dz;
 
-        flag = 0;
-        if (r_sqr <= cutoff_sq) {
-          if (j < n) flag = 1;
-          else if (tag[i] < tag[j]) flag = 1;
-          else if (tag[i] == tag[j]) {
-            if (dz > SMALL) flag = 1;
-            else if (fabs(dz) < SMALL) {
-              if (dy > SMALL) flag = 1;
-              else if (fabs(dy) < SMALL && dx > SMALL)
-                flag = 1;
-	    }
-	  }
-	}
-
-        if( flag ) {
+	if (r_sqr <= cutoff_sq) {
           H.jlist[m_fill] = j;
 	  r = sqrt(r_sqr);
-          H.val[m_fill] = 1.0/r;
+          H.val[m_fill] = 0.5/r;
           m_fill++;
         }
       }
diff --git a/src/QEQ/fix_qeq_shielded.cpp b/src/QEQ/fix_qeq_shielded.cpp
index 394f457dc5..c0648e1081 100644
--- a/src/QEQ/fix_qeq_shielded.cpp
+++ b/src/QEQ/fix_qeq_shielded.cpp
@@ -54,8 +54,8 @@ void FixQEqShielded::init()
   int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->pair = 0;
   neighbor->requests[irequest]->fix  = 1;
-  neighbor->requests[irequest]->half = 1;
-  neighbor->requests[irequest]->full = 0;
+  neighbor->requests[irequest]->half = 0;
+  neighbor->requests[irequest]->full = 1;
 
   int ntypes = atom->ntypes;
   memory->create(shld,ntypes+1,ntypes+1,"qeq:shileding");
@@ -115,12 +115,11 @@ void FixQEqShielded::pre_force(int vflag)
 {
   if (update->ntimestep % nevery) return;
 
-  n = atom->nlocal;
-  N = atom->nlocal + atom->nghost;
+  nlocal = atom->nlocal;
 
   if( atom->nmax > nmax ) reallocate_storage();
 
-  if( n > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE )
+  if( nlocal > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE )
     reallocate_matrix();
 
   init_matvec();
@@ -137,13 +136,13 @@ void FixQEqShielded::init_matvec()
 {
   compute_H();
 
-  int nn, ii, i;
+  int inum, ii, i;
   int *ilist;
 
-  nn = list->inum;
+  inum = list->inum;
   ilist = list->ilist;
 
-  for( ii = 0; ii < nn; ++ii ) {
+  for( ii = 0; ii < inum; ++ii ) {
     i = ilist[ii];
     if (atom->mask[i] & groupbit) {
       Hdia_inv[i] = 1. / eta[ atom->type[i] ];
@@ -165,12 +164,11 @@ void FixQEqShielded::init_matvec()
 void FixQEqShielded::compute_H()
 {
   int inum, jnum, *ilist, *jlist, *numneigh, **firstneigh;
-  int i, j, ii, jj, flag;
-  double **x, SMALL = 0.0001;
+  int i, j, ii, jj;
+  double **x;
   double dx, dy, dz, r_sqr, r;
 
   int *type = atom->type;
-  tagint *tag = atom->tag;
   x = atom->x;
   int *mask = atom->mask;
 
@@ -198,24 +196,10 @@ void FixQEqShielded::compute_H()
         dz = x[j][2] - x[i][2];
         r_sqr = dx*dx + dy*dy + dz*dz;
 
-        flag = 0;
-        if (r_sqr <= cutoff_sq) {
-          if (j < n) flag = 1;
-          else if (tag[i] < tag[j]) flag = 1;
-          else if (tag[i] == tag[j]) {
-            if (dz > SMALL) flag = 1;
-            else if (fabs(dz) < SMALL) {
-              if (dy > SMALL) flag = 1;
-              else if (fabs(dy) < SMALL && dx > SMALL)
-                flag = 1;
-	    }
-	  }
-	}
-
-        if( flag ) {
+	if (r_sqr <= cutoff_sq) {
           H.jlist[m_fill] = j;
 	  r = sqrt(r_sqr);
-          H.val[m_fill] = calculate_H( r, shld[type[i]][type[j]] );
+          H.val[m_fill] = 0.5 * calculate_H( r, shld[type[i]][type[j]] );
           m_fill++;
         }
       }
diff --git a/src/QEQ/fix_qeq_slater.cpp b/src/QEQ/fix_qeq_slater.cpp
index 7c77c696e8..6f76ca8c4c 100644
--- a/src/QEQ/fix_qeq_slater.cpp
+++ b/src/QEQ/fix_qeq_slater.cpp
@@ -90,12 +90,12 @@ void FixQEqSlater::pre_force(int vflag)
 {
   if (update->ntimestep % nevery) return;
 
-  n = atom->nlocal;
-  N = atom->nlocal + atom->nghost;
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
 
   if( atom->nmax > nmax ) reallocate_storage();
 
-  if( n > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE )
+  if( nlocal > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE )
     reallocate_matrix();
 
   init_matvec();
@@ -112,13 +112,13 @@ void FixQEqSlater::init_matvec()
 {
   compute_H();
 
-  int nn, ii, i;
+  int inum, ii, i;
   int *ilist;
 
-  nn = list->inum;
+  inum = list->inum;
   ilist = list->ilist;
 
-  for( ii = 0; ii < nn; ++ii ) {
+  for( ii = 0; ii < inum; ++ii ) {
     i = ilist[ii];
     if (atom->mask[i] & groupbit) {
       Hdia_inv[i] = 1. / eta[ atom->type[i] ];
@@ -323,96 +323,29 @@ double FixQEqSlater::calculate_H_wolf(double zei, double zej, double zj,
 
 }
 
-/* ---------------------------------------------------------------------- */
-
-int FixQEqSlater::CG( double *b, double *x )
-{
-  int  i, j;
-  double tmp, alfa, beta, b_norm;
-  double sig_old, sig_new;
-
-  int nn, jj;
-  int *ilist;
-
-  nn = list->inum;
-  ilist = list->ilist;
-
-  pack_flag = 1;
-  sparse_matvec( &H, x, q );
-  comm->reverse_comm_fix( this ); //Coll_Vector( q );
-
-  vector_sum( r , 1.,  b, -1., q, nn );
-
-  for( jj = 0; jj < nn; ++jj ) {
-    j = ilist[jj];
-    if (atom->mask[j] & groupbit)
-      d[j] = r[j] * Hdia_inv[j]; //pre-condition
-  }
-
-  b_norm = parallel_norm( b, nn );
-  sig_new = parallel_dot( r, d, nn);
-
-  for( i = 1; i < maxiter && sqrt(sig_new) / b_norm > tolerance; ++i ) {
-    comm->forward_comm_fix(this); //Dist_vector( d );
-    sparse_matvec( &H, d, q );
-    comm->reverse_comm_fix(this); //Coll_vector( q );
-
-    tmp = parallel_dot( d, q, nn);
-    alfa = sig_new / tmp;
-
-    vector_add( x, alfa, d, nn );
-    vector_add( r, -alfa, q, nn );
-
-    // pre-conditioning
-    for( jj = 0; jj < nn; ++jj ) {
-      j = ilist[jj];
-      if (atom->mask[j] & groupbit)
-        p[j] = r[j] * Hdia_inv[j];
-    }
-
-    sig_old = sig_new;
-    sig_new = parallel_dot( r, p, nn);
-
-    beta = sig_new / sig_old;
-    vector_sum( d, 1., p, beta, d, nn );
-
-  }
-
-  if (i >= maxiter && comm->me == 0) {
-    char str[128];
-    sprintf(str,"Fix qeq/slater CG convergence failed (%g) after %d iterations "
-            "at " BIGINT_FORMAT " step",sqrt(sig_new) / b_norm,i,update->ntimestep);
-    error->warning(FLERR,str);
-  }
-
-  return i;
-}
-
-
 /* ---------------------------------------------------------------------- */
 
 void FixQEqSlater::sparse_matvec( sparse_matrix *A, double *x, double *b )
 {
   int i, j, itr_j;
-  int nn, NN;
 
-  nn = atom->nlocal;
-  NN = atom->nlocal + atom->nghost;
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
 
   double r = cutoff;
   double woself = 0.50*erfc(alpha*r)/r + alpha/MY_PIS;
 
-  for( i = 0; i < nn; ++i ) {
+  for( i = 0; i < nlocal; ++i ) {
     if (atom->mask[i] & groupbit)
       b[i] = (eta[atom->type[i]] - 2.0*force->qqr2e*woself) * x[i];
   }
 
-  for( i = nn; i < NN; ++i ) {
+  for( i = nlocal; i < nall; ++i ) {
     if (atom->mask[i] & groupbit)
       b[i] = 0;
   }
 
-  for( i = 0; i < nn; ++i ) {
+  for( i = 0; i < nlocal; ++i ) {
     if (atom->mask[i] & groupbit) {
       for( itr_j=A->firstnbr[i]; itr_j<A->firstnbr[i]+A->numnbrs[i]; itr_j++) {
         j = A->jlist[itr_j];
diff --git a/src/QEQ/fix_qeq_slater.h b/src/QEQ/fix_qeq_slater.h
index bd16c53c89..ebd1efb31f 100644
--- a/src/QEQ/fix_qeq_slater.h
+++ b/src/QEQ/fix_qeq_slater.h
@@ -33,7 +33,6 @@ class FixQEqSlater : public FixQEq {
 
  private:
   void init_matvec();
-  int CG(double*,double*);
   void sparse_matvec(sparse_matrix*,double*,double*);
   void compute_H();
   double calculate_H(double, double, double, double, double &);
-- 
GitLab


From 7188f4a72a068bc2e1cefc704fdad787677cdb68 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 30 Jan 2015 22:23:58 +0000
Subject: [PATCH 162/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13012
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp  | 1028 +++++-----
 src/USER-FEP/pair_lj_cut_coul_long_soft.cpp | 1910 +++++++++----------
 src/USER-FEP/pair_lj_cut_soft.cpp           | 1558 +++++++--------
 3 files changed, 2248 insertions(+), 2248 deletions(-)

diff --git a/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp b/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp
index bf903072a8..054580ed04 100644
--- a/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp
+++ b/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp
@@ -1,514 +1,514 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-/* ----------------------------------------------------------------------
-   Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS)
-------------------------------------------------------------------------- */
-
-#include "math.h"
-#include "stdio.h"
-#include "stdlib.h"
-#include "string.h"
-#include "pair_lj_cut_coul_cut_soft.h"
-#include "atom.h"
-#include "comm.h"
-#include "force.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "math_const.h"
-#include "memory.h"
-#include "error.h"
-
-using namespace LAMMPS_NS;
-using namespace MathConst;
-
-/* ---------------------------------------------------------------------- */
-
-PairLJCutCoulCutSoft::PairLJCutCoulCutSoft(LAMMPS *lmp) : Pair(lmp)
-{
-  writedata = 1;
-}
-
-/* ---------------------------------------------------------------------- */
-
-PairLJCutCoulCutSoft::~PairLJCutCoulCutSoft()
-{
-  if (allocated) {
-    memory->destroy(setflag);
-    memory->destroy(cutsq);
-
-    memory->destroy(cut_lj);
-    memory->destroy(cut_ljsq);
-    memory->destroy(cut_coul);
-    memory->destroy(cut_coulsq);
-    memory->destroy(epsilon);
-    memory->destroy(sigma);
-    memory->destroy(lambda);
-    memory->destroy(lj1);
-    memory->destroy(lj2);
-    memory->destroy(lj3);
-    memory->destroy(lj4);
-    memory->destroy(offset);
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairLJCutCoulCutSoft::compute(int eflag, int vflag)
-{
-  int i,j,ii,jj,inum,jnum,itype,jtype;
-  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
-  double rsq,forcecoul,forcelj,factor_coul,factor_lj;
-  double denc, denlj, r4sig6;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  evdwl = ecoul = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
-
-  double **x = atom->x;
-  double **f = atom->f;
-  double *q = atom->q;
-  int *type = atom->type;
-  int nlocal = atom->nlocal;
-  double *special_coul = force->special_coul;
-  double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
-  double qqrd2e = force->qqrd2e;
-
-  inum = list->inum;
-  ilist = list->ilist;
-  numneigh = list->numneigh;
-  firstneigh = list->firstneigh;
-
-  // loop over neighbors of my atoms
-
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    qtmp = q[i];
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = type[i];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      factor_lj = special_lj[sbmask(j)];
-      factor_coul = special_coul[sbmask(j)];
-      j &= NEIGHMASK;
-
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
-      jtype = type[j];
-
-      if (rsq < cutsq[itype][jtype]) {
-
-        if (rsq < cut_coulsq[itype][jtype]) {
-          denc = sqrt(lj4[itype][jtype] + rsq);
-          forcecoul = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / (denc*denc*denc);
-        } else forcecoul = 0.0;
-        
-        if (rsq < cut_ljsq[itype][jtype]) {
-          r4sig6 = rsq*rsq / lj2[itype][jtype];
-          denlj = lj3[itype][jtype] + rsq*r4sig6;
-          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-            (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-        } else forcelj = 0.0;
-
-        fpair = factor_coul*forcecoul + factor_lj*forcelj;
-
-        f[i][0] += delx*fpair;
-        f[i][1] += dely*fpair;
-        f[i][2] += delz*fpair;
-        if (newton_pair || j < nlocal) {
-          f[j][0] -= delx*fpair;
-          f[j][1] -= dely*fpair;
-          f[j][2] -= delz*fpair;
-        }
-
-        if (eflag) {
-          if (rsq < cut_coulsq[itype][jtype])
-            ecoul = factor_coul * qqrd2e * lj1[itype][jtype] * qtmp*q[j] / denc;
-          else ecoul = 0.0;
-          if (rsq < cut_ljsq[itype][jtype]) {
-            evdwl = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
-              (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
-            evdwl *= factor_lj;
-          } else evdwl = 0.0;
-        }
-
-        if (evflag) ev_tally(i,j,nlocal,newton_pair,
-                             evdwl,ecoul,fpair,delx,dely,delz);
-      }
-    }
-  }
-
-  if (vflag_fdotr) virial_fdotr_compute();
-}
-
-/* ----------------------------------------------------------------------
-   allocate all arrays
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulCutSoft::allocate()
-{
-  allocated = 1;
-  int n = atom->ntypes;
-
-  memory->create(setflag,n+1,n+1,"pair:setflag");
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  memory->create(cutsq,n+1,n+1,"pair:cutsq");
-
-  memory->create(cut_lj,n+1,n+1,"pair:cut_lj");
-  memory->create(cut_ljsq,n+1,n+1,"pair:cut_ljsq");
-  memory->create(cut_coul,n+1,n+1,"pair:cut_coul");
-  memory->create(cut_coulsq,n+1,n+1,"pair:cut_coulsq");
-  memory->create(epsilon,n+1,n+1,"pair:epsilon");
-  memory->create(sigma,n+1,n+1,"pair:sigma");
-  memory->create(lambda,n+1,n+1,"pair:lambda");
-  memory->create(lj1,n+1,n+1,"pair:lj1");
-  memory->create(lj2,n+1,n+1,"pair:lj2");
-  memory->create(lj3,n+1,n+1,"pair:lj3");
-  memory->create(lj4,n+1,n+1,"pair:lj4");
-  memory->create(offset,n+1,n+1,"pair:offset");
-}
-
-/* ----------------------------------------------------------------------
-   global settings
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulCutSoft::settings(int narg, char **arg)
-{
-  if (narg < 4 || narg > 5) error->all(FLERR,"Illegal pair_style command");
-
-  nlambda = force->numeric(FLERR,arg[0]);
-  alphalj = force->numeric(FLERR,arg[1]);
-  alphac  = force->numeric(FLERR,arg[2]);
-
-  cut_lj_global = force->numeric(FLERR,arg[3]);
-  if (narg == 4) cut_coul_global = cut_lj_global;
-  else cut_coul_global = force->numeric(FLERR,arg[4]);
-
-  // reset cutoffs that have been explicitly set
-
-  if (allocated) {
-    int i,j;
-    for (i = 1; i <= atom->ntypes; i++)
-      for (j = i+1; j <= atom->ntypes; j++)
-        if (setflag[i][j]) {
-          cut_lj[i][j] = cut_lj_global;
-          cut_coul[i][j] = cut_coul_global;
-        }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   set coeffs for one or more type pairs
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulCutSoft::coeff(int narg, char **arg)
-{
-  if (narg < 5 || narg > 7) 
-    error->all(FLERR,"Incorrect args for pair coefficients");
-  if (!allocated) allocate();
-
-  int ilo,ihi,jlo,jhi;
-  force->bounds(arg[0],atom->ntypes,ilo,ihi);
-  force->bounds(arg[1],atom->ntypes,jlo,jhi);
-
-  double epsilon_one = force->numeric(FLERR,arg[2]);
-  double sigma_one = force->numeric(FLERR,arg[3]);
-  double lambda_one = force->numeric(FLERR,arg[4]);
-
-  double cut_lj_one = cut_lj_global;
-  double cut_coul_one = cut_coul_global;
-  if (narg >= 6) cut_coul_one = cut_lj_one = force->numeric(FLERR,arg[5]);
-  if (narg == 7) cut_coul_one = force->numeric(FLERR,arg[6]);
-
-  int count = 0;
-  for (int i = ilo; i <= ihi; i++) {
-    for (int j = MAX(jlo,i); j <= jhi; j++) {
-      epsilon[i][j] = epsilon_one;
-      sigma[i][j] = sigma_one;
-      lambda[i][j] = lambda_one;
-      cut_lj[i][j] = cut_lj_one;
-      cut_coul[i][j] = cut_coul_one;
-      setflag[i][j] = 1;
-      count++;
-    }
-  }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
-}
-
-/* ----------------------------------------------------------------------
-   init specific to this pair style
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulCutSoft::init_style()
-{
-  if (!atom->q_flag)
-    error->all(FLERR,"Pair style lj/cut/coul/cut/soft requires atom attribute q");
-
-  neighbor->request(this,instance_me);
-}
-
-/* ----------------------------------------------------------------------
-   init for one type pair i,j and corresponding j,i
-------------------------------------------------------------------------- */
-
-double PairLJCutCoulCutSoft::init_one(int i, int j)
-{
-  if (setflag[i][j] == 0) {
-    epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j],
-                               sigma[i][i],sigma[j][j]);
-    sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
-    if (lambda[i][i] != lambda[j][j])
-      error->all(FLERR,"Pair lj/cut/coul/cut/soft different lambda values in mix");
-    lambda[i][j] = lambda[i][i];
-    cut_lj[i][j] = mix_distance(cut_lj[i][i],cut_lj[j][j]);
-    cut_coul[i][j] = mix_distance(cut_coul[i][i],cut_coul[j][j]);
-  }
-
-  double cut = MAX(cut_lj[i][j],cut_coul[i][j]);
-  cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j];
-  cut_coulsq[i][j] = cut_coul[i][j] * cut_coul[i][j];
-
-  lj1[i][j] = pow(lambda[i][j], nlambda);
-  lj2[i][j] = pow(sigma[i][j], 6.0);
-  lj3[i][j] = alphalj * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]);
-  lj4[i][j] = alphac  * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]);
-
-  if (offset_flag) {
-    double denlj = lj3[i][j] + pow(sigma[i][j] / cut_lj[i][j], 6.0);
-    offset[i][j] = lj1[i][j] * 4.0 * epsilon[i][j] * (1.0/(denlj*denlj) - 1.0/denlj);
-  } else offset[i][j] = 0.0;
-
-  epsilon[j][i] = epsilon[i][j];
-  sigma[j][i] = sigma[i][j];
-  lambda[j][i] = lambda[i][j];
-  cut_ljsq[j][i] = cut_ljsq[i][j];
-  cut_coulsq[j][i] = cut_coulsq[i][j];
-  lj1[j][i] = lj1[i][j];
-  lj2[j][i] = lj2[i][j];
-  lj3[j][i] = lj3[i][j];
-  lj4[j][i] = lj4[i][j];
-  offset[j][i] = offset[i][j];
-
-  // compute I,J contribution to long-range tail correction
-  // count total # of atoms of type I and J via Allreduce
-
-  if (tail_flag) {
-    int *type = atom->type;
-    int nlocal = atom->nlocal;
-
-    double count[2],all[2];
-    count[0] = count[1] = 0.0;
-    for (int k = 0; k < nlocal; k++) {
-      if (type[k] == i) count[0] += 1.0;
-      if (type[k] == j) count[1] += 1.0;
-    }
-    MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world);
-
-    double sig2 = sigma[i][j]*sigma[i][j];
-    double sig6 = sig2*sig2*sig2;
-    double rc3 = cut_lj[i][j]*cut_lj[i][j]*cut_lj[i][j];
-    double rc6 = rc3*rc3;
-    double rc9 = rc3*rc6;
-    etail_ij = 8.0*MY_PI*all[0]*all[1]* lj1[i][j] * epsilon[i][j] *
-      sig6 * (sig6 - 3.0*rc6) / (9.0*rc9);
-    ptail_ij = 16.0*MY_PI*all[0]*all[1]* lj1[i][j] * epsilon[i][j] *
-      sig6 * (2.0*sig6 - 3.0*rc6) / (9.0*rc9);
-  }
-
-  return cut;
-}
-
-/* ----------------------------------------------------------------------
-  proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulCutSoft::write_restart(FILE *fp)
-{
-  write_restart_settings(fp);
-
-  int i,j;
-  for (i = 1; i <= atom->ntypes; i++)
-    for (j = i; j <= atom->ntypes; j++) {
-      fwrite(&setflag[i][j],sizeof(int),1,fp);
-      if (setflag[i][j]) {
-        fwrite(&epsilon[i][j],sizeof(double),1,fp);
-        fwrite(&sigma[i][j],sizeof(double),1,fp);
-        fwrite(&lambda[i][j],sizeof(double),1,fp);
-        fwrite(&cut_lj[i][j],sizeof(double),1,fp);
-        fwrite(&cut_coul[i][j],sizeof(double),1,fp);
-      }
-    }
-}
-
-/* ----------------------------------------------------------------------
-  proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulCutSoft::read_restart(FILE *fp)
-{
-  read_restart_settings(fp);
-  allocate();
-
-  int i,j;
-  int me = comm->me;
-  for (i = 1; i <= atom->ntypes; i++)
-    for (j = i; j <= atom->ntypes; j++) {
-      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
-      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
-      if (setflag[i][j]) {
-        if (me == 0) {
-          fread(&epsilon[i][j],sizeof(double),1,fp);
-          fread(&sigma[i][j],sizeof(double),1,fp);
-          fread(&lambda[i][j],sizeof(double),1,fp);
-          fread(&cut_lj[i][j],sizeof(double),1,fp);
-          fread(&cut_coul[i][j],sizeof(double),1,fp);
-        }
-        MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
-        MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
-        MPI_Bcast(&lambda[i][j],1,MPI_DOUBLE,0,world);
-        MPI_Bcast(&cut_lj[i][j],1,MPI_DOUBLE,0,world);
-        MPI_Bcast(&cut_coul[i][j],1,MPI_DOUBLE,0,world);
-      }
-    }
-}
-
-/* ----------------------------------------------------------------------
-  proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulCutSoft::write_restart_settings(FILE *fp)
-{
-  fwrite(&nlambda,sizeof(double),1,fp);
-  fwrite(&alphalj,sizeof(double),1,fp);
-  fwrite(&alphac,sizeof(double),1,fp);
-
-  fwrite(&cut_lj_global,sizeof(double),1,fp);
-  fwrite(&cut_coul_global,sizeof(double),1,fp);
-  fwrite(&offset_flag,sizeof(int),1,fp);
-  fwrite(&mix_flag,sizeof(int),1,fp);
-  fwrite(&tail_flag,sizeof(int),1,fp);
-}
-
-/* ----------------------------------------------------------------------
-  proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulCutSoft::read_restart_settings(FILE *fp)
-{
-  if (comm->me == 0) {
-    fread(&nlambda,sizeof(double),1,fp);
-    fread(&alphalj,sizeof(double),1,fp);
-    fread(&alphac,sizeof(double),1,fp);
-
-    fread(&cut_lj_global,sizeof(double),1,fp);
-    fread(&cut_coul_global,sizeof(double),1,fp);
-    fread(&offset_flag,sizeof(int),1,fp);
-    fread(&mix_flag,sizeof(int),1,fp);
-    fread(&tail_flag,sizeof(int),1,fp);
-  }
-
-  MPI_Bcast(&nlambda,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&alphalj,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&alphac,1,MPI_DOUBLE,0,world);
-
-  MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&cut_coul_global,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
-  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
-  MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes to data file
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulCutSoft::write_data(FILE *fp)
-{
-  for (int i = 1; i <= atom->ntypes; i++)
-    fprintf(fp,"%d %g %g %g\n",i,epsilon[i][i],sigma[i][i],lambda[i][i]);
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes all pairs to data file
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulCutSoft::write_data_all(FILE *fp)
-{
-  for (int i = 1; i <= atom->ntypes; i++)
-    for (int j = i; j <= atom->ntypes; j++)
-      fprintf(fp,"%d %d %g %g %g %g\n",i,j,epsilon[i][j],sigma[i][j],
-              lambda[i][j],cut_lj[i][j]);
-}
-
-/* ---------------------------------------------------------------------- */
-
-double PairLJCutCoulCutSoft::single(int i, int j, int itype, int jtype,
-                                  double rsq,
-                                  double factor_coul, double factor_lj,
-                                  double &fforce)
-{
-  double forcecoul,forcelj,phicoul,philj;
-  double denc, denlj, r4sig6;
-
-  if (rsq < cut_coulsq[itype][jtype]) {
-    denc = sqrt(lj4[itype][jtype] + rsq);
-    forcecoul = force->qqrd2e * lj1[itype][jtype] * atom->q[i]*atom->q[j] /
-      (denc*denc*denc);
-  } else forcecoul = 0.0;
-  if (rsq < cut_ljsq[itype][jtype]) {
-    r4sig6 = rsq*rsq / lj2[itype][jtype];
-    denlj = lj3[itype][jtype] + rsq*r4sig6;
-    forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-      (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-  } else forcelj = 0.0;
-  fforce = factor_coul*forcecoul + factor_lj*forcelj;
-
-  double eng = 0.0;
-  if (rsq < cut_coulsq[itype][jtype]) {
-    phicoul = force->qqrd2e * lj1[itype][jtype] * atom->q[i]*atom->q[j] / denc;
-    eng += factor_coul*phicoul;
-  }
-  if (rsq < cut_ljsq[itype][jtype]) {
-    philj = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
-      (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
-    eng += factor_lj*philj;
-  }
-
-  return eng;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void *PairLJCutCoulCutSoft::extract(const char *str, int &dim)
-{
-  dim = 0;
-  if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
-  dim = 2;
-  if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
-  if (strcmp(str,"sigma") == 0) return (void *) sigma;
-  if (strcmp(str,"lambda") == 0) return (void *) lambda;
-  return NULL;
-}
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "pair_lj_cut_coul_cut_soft.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+/* ---------------------------------------------------------------------- */
+
+PairLJCutCoulCutSoft::PairLJCutCoulCutSoft(LAMMPS *lmp) : Pair(lmp)
+{
+  writedata = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairLJCutCoulCutSoft::~PairLJCutCoulCutSoft()
+{
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut_lj);
+    memory->destroy(cut_ljsq);
+    memory->destroy(cut_coul);
+    memory->destroy(cut_coulsq);
+    memory->destroy(epsilon);
+    memory->destroy(sigma);
+    memory->destroy(lambda);
+    memory->destroy(lj1);
+    memory->destroy(lj2);
+    memory->destroy(lj3);
+    memory->destroy(lj4);
+    memory->destroy(offset);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJCutCoulCutSoft::compute(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
+  double rsq,forcecoul,forcelj,factor_coul,factor_lj;
+  double denc, denlj, r4sig6;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = ecoul = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  double *q = atom->q;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_coul = force->special_coul;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+  double qqrd2e = force->qqrd2e;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    qtmp = q[i];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      factor_coul = special_coul[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+
+        if (rsq < cut_coulsq[itype][jtype]) {
+          denc = sqrt(lj4[itype][jtype] + rsq);
+          forcecoul = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / (denc*denc*denc);
+        } else forcecoul = 0.0;
+        
+        if (rsq < cut_ljsq[itype][jtype]) {
+          r4sig6 = rsq*rsq / lj2[itype][jtype];
+          denlj = lj3[itype][jtype] + rsq*r4sig6;
+          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+            (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+        } else forcelj = 0.0;
+
+        fpair = factor_coul*forcecoul + factor_lj*forcelj;
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+
+        if (eflag) {
+          if (rsq < cut_coulsq[itype][jtype])
+            ecoul = factor_coul * qqrd2e * lj1[itype][jtype] * qtmp*q[j] / denc;
+          else ecoul = 0.0;
+          if (rsq < cut_ljsq[itype][jtype]) {
+            evdwl = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
+              (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
+            evdwl *= factor_lj;
+          } else evdwl = 0.0;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,ecoul,fpair,delx,dely,delz);
+      }
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulCutSoft::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+
+  memory->create(cut_lj,n+1,n+1,"pair:cut_lj");
+  memory->create(cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  memory->create(cut_coul,n+1,n+1,"pair:cut_coul");
+  memory->create(cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+  memory->create(epsilon,n+1,n+1,"pair:epsilon");
+  memory->create(sigma,n+1,n+1,"pair:sigma");
+  memory->create(lambda,n+1,n+1,"pair:lambda");
+  memory->create(lj1,n+1,n+1,"pair:lj1");
+  memory->create(lj2,n+1,n+1,"pair:lj2");
+  memory->create(lj3,n+1,n+1,"pair:lj3");
+  memory->create(lj4,n+1,n+1,"pair:lj4");
+  memory->create(offset,n+1,n+1,"pair:offset");
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulCutSoft::settings(int narg, char **arg)
+{
+  if (narg < 4 || narg > 5) error->all(FLERR,"Illegal pair_style command");
+
+  nlambda = force->numeric(FLERR,arg[0]);
+  alphalj = force->numeric(FLERR,arg[1]);
+  alphac  = force->numeric(FLERR,arg[2]);
+
+  cut_lj_global = force->numeric(FLERR,arg[3]);
+  if (narg == 4) cut_coul_global = cut_lj_global;
+  else cut_coul_global = force->numeric(FLERR,arg[4]);
+
+  // reset cutoffs that have been explicitly set
+
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++)
+      for (j = i+1; j <= atom->ntypes; j++)
+        if (setflag[i][j]) {
+          cut_lj[i][j] = cut_lj_global;
+          cut_coul[i][j] = cut_coul_global;
+        }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulCutSoft::coeff(int narg, char **arg)
+{
+  if (narg < 5 || narg > 7) 
+    error->all(FLERR,"Incorrect args for pair coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi;
+  force->bounds(arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(arg[1],atom->ntypes,jlo,jhi);
+
+  double epsilon_one = force->numeric(FLERR,arg[2]);
+  double sigma_one = force->numeric(FLERR,arg[3]);
+  double lambda_one = force->numeric(FLERR,arg[4]);
+
+  double cut_lj_one = cut_lj_global;
+  double cut_coul_one = cut_coul_global;
+  if (narg >= 6) cut_coul_one = cut_lj_one = force->numeric(FLERR,arg[5]);
+  if (narg == 7) cut_coul_one = force->numeric(FLERR,arg[6]);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+      epsilon[i][j] = epsilon_one;
+      sigma[i][j] = sigma_one;
+      lambda[i][j] = lambda_one;
+      cut_lj[i][j] = cut_lj_one;
+      cut_coul[i][j] = cut_coul_one;
+      setflag[i][j] = 1;
+      count++;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulCutSoft::init_style()
+{
+  if (!atom->q_flag)
+    error->all(FLERR,"Pair style lj/cut/coul/cut/soft requires atom attribute q");
+
+  neighbor->request(this,instance_me);
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairLJCutCoulCutSoft::init_one(int i, int j)
+{
+  if (setflag[i][j] == 0) {
+    epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j],
+                               sigma[i][i],sigma[j][j]);
+    sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
+    if (lambda[i][i] != lambda[j][j])
+      error->all(FLERR,"Pair lj/cut/coul/cut/soft different lambda values in mix");
+    lambda[i][j] = lambda[i][i];
+    cut_lj[i][j] = mix_distance(cut_lj[i][i],cut_lj[j][j]);
+    cut_coul[i][j] = mix_distance(cut_coul[i][i],cut_coul[j][j]);
+  }
+
+  double cut = MAX(cut_lj[i][j],cut_coul[i][j]);
+  cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j];
+  cut_coulsq[i][j] = cut_coul[i][j] * cut_coul[i][j];
+
+  lj1[i][j] = pow(lambda[i][j], nlambda);
+  lj2[i][j] = pow(sigma[i][j], 6.0);
+  lj3[i][j] = alphalj * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]);
+  lj4[i][j] = alphac  * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]);
+
+  if (offset_flag) {
+    double denlj = lj3[i][j] + pow(cut_lj[i][j] / sigma[i][j], 6.0);
+    offset[i][j] = lj1[i][j] * 4.0 * epsilon[i][j] * (1.0/(denlj*denlj) - 1.0/denlj);
+  } else offset[i][j] = 0.0;
+
+  epsilon[j][i] = epsilon[i][j];
+  sigma[j][i] = sigma[i][j];
+  lambda[j][i] = lambda[i][j];
+  cut_ljsq[j][i] = cut_ljsq[i][j];
+  cut_coulsq[j][i] = cut_coulsq[i][j];
+  lj1[j][i] = lj1[i][j];
+  lj2[j][i] = lj2[i][j];
+  lj3[j][i] = lj3[i][j];
+  lj4[j][i] = lj4[i][j];
+  offset[j][i] = offset[i][j];
+
+  // compute I,J contribution to long-range tail correction
+  // count total # of atoms of type I and J via Allreduce
+
+  if (tail_flag) {
+    int *type = atom->type;
+    int nlocal = atom->nlocal;
+
+    double count[2],all[2];
+    count[0] = count[1] = 0.0;
+    for (int k = 0; k < nlocal; k++) {
+      if (type[k] == i) count[0] += 1.0;
+      if (type[k] == j) count[1] += 1.0;
+    }
+    MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world);
+
+    double sig2 = sigma[i][j]*sigma[i][j];
+    double sig6 = sig2*sig2*sig2;
+    double rc3 = cut_lj[i][j]*cut_lj[i][j]*cut_lj[i][j];
+    double rc6 = rc3*rc3;
+    double rc9 = rc3*rc6;
+    etail_ij = 8.0*MY_PI*all[0]*all[1]* lj1[i][j] * epsilon[i][j] *
+      sig6 * (sig6 - 3.0*rc6) / (9.0*rc9);
+    ptail_ij = 16.0*MY_PI*all[0]*all[1]* lj1[i][j] * epsilon[i][j] *
+      sig6 * (2.0*sig6 - 3.0*rc6) / (9.0*rc9);
+  }
+
+  return cut;
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulCutSoft::write_restart(FILE *fp)
+{
+  write_restart_settings(fp);
+
+  int i,j;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      fwrite(&setflag[i][j],sizeof(int),1,fp);
+      if (setflag[i][j]) {
+        fwrite(&epsilon[i][j],sizeof(double),1,fp);
+        fwrite(&sigma[i][j],sizeof(double),1,fp);
+        fwrite(&lambda[i][j],sizeof(double),1,fp);
+        fwrite(&cut_lj[i][j],sizeof(double),1,fp);
+        fwrite(&cut_coul[i][j],sizeof(double),1,fp);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulCutSoft::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+  allocate();
+
+  int i,j;
+  int me = comm->me;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+      if (setflag[i][j]) {
+        if (me == 0) {
+          fread(&epsilon[i][j],sizeof(double),1,fp);
+          fread(&sigma[i][j],sizeof(double),1,fp);
+          fread(&lambda[i][j],sizeof(double),1,fp);
+          fread(&cut_lj[i][j],sizeof(double),1,fp);
+          fread(&cut_coul[i][j],sizeof(double),1,fp);
+        }
+        MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&lambda[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut_lj[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut_coul[i][j],1,MPI_DOUBLE,0,world);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulCutSoft::write_restart_settings(FILE *fp)
+{
+  fwrite(&nlambda,sizeof(double),1,fp);
+  fwrite(&alphalj,sizeof(double),1,fp);
+  fwrite(&alphac,sizeof(double),1,fp);
+
+  fwrite(&cut_lj_global,sizeof(double),1,fp);
+  fwrite(&cut_coul_global,sizeof(double),1,fp);
+  fwrite(&offset_flag,sizeof(int),1,fp);
+  fwrite(&mix_flag,sizeof(int),1,fp);
+  fwrite(&tail_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulCutSoft::read_restart_settings(FILE *fp)
+{
+  if (comm->me == 0) {
+    fread(&nlambda,sizeof(double),1,fp);
+    fread(&alphalj,sizeof(double),1,fp);
+    fread(&alphac,sizeof(double),1,fp);
+
+    fread(&cut_lj_global,sizeof(double),1,fp);
+    fread(&cut_coul_global,sizeof(double),1,fp);
+    fread(&offset_flag,sizeof(int),1,fp);
+    fread(&mix_flag,sizeof(int),1,fp);
+    fread(&tail_flag,sizeof(int),1,fp);
+  }
+
+  MPI_Bcast(&nlambda,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&alphalj,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&alphac,1,MPI_DOUBLE,0,world);
+
+  MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&cut_coul_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulCutSoft::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    fprintf(fp,"%d %g %g %g\n",i,epsilon[i][i],sigma[i][i],lambda[i][i]);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulCutSoft::write_data_all(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    for (int j = i; j <= atom->ntypes; j++)
+      fprintf(fp,"%d %d %g %g %g %g\n",i,j,epsilon[i][j],sigma[i][j],
+              lambda[i][j],cut_lj[i][j]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairLJCutCoulCutSoft::single(int i, int j, int itype, int jtype,
+                                  double rsq,
+                                  double factor_coul, double factor_lj,
+                                  double &fforce)
+{
+  double forcecoul,forcelj,phicoul,philj;
+  double denc, denlj, r4sig6;
+
+  if (rsq < cut_coulsq[itype][jtype]) {
+    denc = sqrt(lj4[itype][jtype] + rsq);
+    forcecoul = force->qqrd2e * lj1[itype][jtype] * atom->q[i]*atom->q[j] /
+      (denc*denc*denc);
+  } else forcecoul = 0.0;
+  if (rsq < cut_ljsq[itype][jtype]) {
+    r4sig6 = rsq*rsq / lj2[itype][jtype];
+    denlj = lj3[itype][jtype] + rsq*r4sig6;
+    forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+      (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+  } else forcelj = 0.0;
+  fforce = factor_coul*forcecoul + factor_lj*forcelj;
+
+  double eng = 0.0;
+  if (rsq < cut_coulsq[itype][jtype]) {
+    phicoul = force->qqrd2e * lj1[itype][jtype] * atom->q[i]*atom->q[j] / denc;
+    eng += factor_coul*phicoul;
+  }
+  if (rsq < cut_ljsq[itype][jtype]) {
+    philj = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
+      (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
+    eng += factor_lj*philj;
+  }
+
+  return eng;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *PairLJCutCoulCutSoft::extract(const char *str, int &dim)
+{
+  dim = 0;
+  if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
+  dim = 2;
+  if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
+  if (strcmp(str,"sigma") == 0) return (void *) sigma;
+  if (strcmp(str,"lambda") == 0) return (void *) lambda;
+  return NULL;
+}
diff --git a/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp b/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp
index 516fdbf898..570e55b501 100644
--- a/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp
+++ b/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp
@@ -1,955 +1,955 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-/* ----------------------------------------------------------------------
-   Contributing author: Paul Crozier (SNL)
-   Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS)
-------------------------------------------------------------------------- */
-
-#include "math.h"
-#include "stdio.h"
-#include "stdlib.h"
-#include "string.h"
-#include "pair_lj_cut_coul_long_soft.h"
-#include "atom.h"
-#include "comm.h"
-#include "force.h"
-#include "kspace.h"
-#include "update.h"
-#include "integrate.h"
-#include "respa.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
-#include "math_const.h"
-#include "memory.h"
-#include "error.h"
-
-using namespace LAMMPS_NS;
-using namespace MathConst;
-
-#define EWALD_F   1.12837917
-#define EWALD_P   0.3275911
-#define A1        0.254829592
-#define A2       -0.284496736
-#define A3        1.421413741
-#define A4       -1.453152027
-#define A5        1.061405429
-
-/* ---------------------------------------------------------------------- */
-
-PairLJCutCoulLongSoft::PairLJCutCoulLongSoft(LAMMPS *lmp) : Pair(lmp)
-{
-  ewaldflag = pppmflag = 1;
-  respa_enable = 1;
-  writedata = 1;
-  qdist = 0.0;
-}
-
-/* ---------------------------------------------------------------------- */
-
-PairLJCutCoulLongSoft::~PairLJCutCoulLongSoft()
-{
-  if (allocated) {
-    memory->destroy(setflag);
-    memory->destroy(cutsq);
-
-    memory->destroy(cut_lj);
-    memory->destroy(cut_ljsq);
-    memory->destroy(epsilon);
-    memory->destroy(sigma);
-    memory->destroy(lambda);
-    memory->destroy(lj1);
-    memory->destroy(lj2);
-    memory->destroy(lj3);
-    memory->destroy(lj4);
-    memory->destroy(offset);
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::compute(int eflag, int vflag)
-{
-  int i,ii,j,jj,inum,jnum,itype,jtype;
-  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
-  double r,rsq,forcecoul,forcelj,factor_coul,factor_lj;
-  double grij,expm2,prefactor,t,erfc;
-  double denc, denlj, r4sig6;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  evdwl = ecoul = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
-
-  double **x = atom->x;
-  double **f = atom->f;
-  double *q = atom->q;
-  int *type = atom->type;
-  int nlocal = atom->nlocal;
-  double *special_coul = force->special_coul;
-  double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
-  double qqrd2e = force->qqrd2e;
-
-  inum = list->inum;
-  ilist = list->ilist;
-  numneigh = list->numneigh;
-  firstneigh = list->firstneigh;
-
-  // loop over neighbors of my atoms
-
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    qtmp = q[i];
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = type[i];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      factor_lj = special_lj[sbmask(j)];
-      factor_coul = special_coul[sbmask(j)];
-      j &= NEIGHMASK;
-
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
-      jtype = type[j];
-
-      if (rsq < cutsq[itype][jtype]) {
-
-        if (rsq < cut_coulsq) {
-          r = sqrt(rsq);
-          grij = g_ewald * r;
-          expm2 = exp(-grij*grij);
-          t = 1.0 / (1.0 + EWALD_P*grij);
-          erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
-          
-          denc = sqrt(lj4[itype][jtype] + rsq);
-          prefactor = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / (denc*denc*denc);
-          
-          forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
-          if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
-        } else forcecoul = 0.0;
-
-        if (rsq < cut_ljsq[itype][jtype]) {
-          r4sig6 = rsq*rsq / lj2[itype][jtype];
-          denlj = lj3[itype][jtype] + rsq*r4sig6;
-          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-            (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-        } else forcelj = 0.0;
-
-        fpair = forcecoul + factor_lj*forcelj;
-
-        f[i][0] += delx*fpair;
-        f[i][1] += dely*fpair;
-        f[i][2] += delz*fpair;
-        if (newton_pair || j < nlocal) {
-          f[j][0] -= delx*fpair;
-          f[j][1] -= dely*fpair;
-          f[j][2] -= delz*fpair;
-        }
-
-        if (eflag) {
-          if (rsq < cut_coulsq) {
-            prefactor = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / denc;
-            ecoul = prefactor*erfc;
-            if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
-          } else ecoul = 0.0;
-
-          if (rsq < cut_ljsq[itype][jtype]) {
-            evdwl = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
-              (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
-            evdwl *= factor_lj;
-          } else evdwl = 0.0;
-        }
-
-        if (evflag) ev_tally(i,j,nlocal,newton_pair,
-                             evdwl,ecoul,fpair,delx,dely,delz);
-      }
-    }
-  }
-
-  if (vflag_fdotr) virial_fdotr_compute();
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::compute_inner()
-{
-  int i,j,ii,jj,inum,jnum,itype,jtype;
-  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fpair;
-  double rsq,forcecoul,forcelj,factor_coul,factor_lj;
-  double rsw;
-  double denc, denlj, r4sig6;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  double **x = atom->x;
-  double **f = atom->f;
-  double *q = atom->q;
-  int *type = atom->type;
-  int nlocal = atom->nlocal;
-  double *special_coul = force->special_coul;
-  double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
-  double qqrd2e = force->qqrd2e;
-
-  inum = listinner->inum;
-  ilist = listinner->ilist;
-  numneigh = listinner->numneigh;
-  firstneigh = listinner->firstneigh;
-
-  double cut_out_on = cut_respa[0];
-  double cut_out_off = cut_respa[1];
-
-  double cut_out_diff = cut_out_off - cut_out_on;
-  double cut_out_on_sq = cut_out_on*cut_out_on;
-  double cut_out_off_sq = cut_out_off*cut_out_off;
-
-  // loop over neighbors of my atoms
-
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    qtmp = q[i];
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = type[i];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      factor_lj = special_lj[sbmask(j)];
-      factor_coul = special_coul[sbmask(j)];
-      j &= NEIGHMASK;
-
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
-
-      if (rsq < cut_out_off_sq) {
-        jtype = type[j];
-
-        denc = sqrt(lj4[itype][jtype] + rsq);
-        forcecoul = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / (denc*denc*denc);
-        if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*forcecoul;
-
-        if (rsq < cut_ljsq[itype][jtype]) {
-          r4sig6 = rsq*rsq / lj2[itype][jtype];
-          denlj = lj3[itype][jtype] + rsq*r4sig6;
-          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-            (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-        } else forcelj = 0.0;
-
-        fpair = forcecoul + factor_lj*forcelj;
-
-        if (rsq > cut_out_on_sq) {
-          rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
-          fpair  *= 1.0 + rsw*rsw*(2.0*rsw-3.0);
-        }
-
-        f[i][0] += delx*fpair;
-        f[i][1] += dely*fpair;
-        f[i][2] += delz*fpair;
-        if (newton_pair || j < nlocal) {
-          f[j][0] -= delx*fpair;
-          f[j][1] -= dely*fpair;
-          f[j][2] -= delz*fpair;
-        }
-      }
-    }
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::compute_middle()
-{
-  int i,j,ii,jj,inum,jnum,itype,jtype;
-  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fpair;
-  double rsq,forcecoul,forcelj,factor_coul,factor_lj;
-  double rsw;
-  double denc, denlj, r4sig6;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  double **x = atom->x;
-  double **f = atom->f;
-  double *q = atom->q;
-  int *type = atom->type;
-  int nlocal = atom->nlocal;
-  double *special_coul = force->special_coul;
-  double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
-  double qqrd2e = force->qqrd2e;
-
-  inum = listmiddle->inum;
-  ilist = listmiddle->ilist;
-  numneigh = listmiddle->numneigh;
-  firstneigh = listmiddle->firstneigh;
-
-  double cut_in_off = cut_respa[0];
-  double cut_in_on = cut_respa[1];
-  double cut_out_on = cut_respa[2];
-  double cut_out_off = cut_respa[3];
-
-  double cut_in_diff = cut_in_on - cut_in_off;
-  double cut_out_diff = cut_out_off - cut_out_on;
-  double cut_in_off_sq = cut_in_off*cut_in_off;
-  double cut_in_on_sq = cut_in_on*cut_in_on;
-  double cut_out_on_sq = cut_out_on*cut_out_on;
-  double cut_out_off_sq = cut_out_off*cut_out_off;
-
-  // loop over neighbors of my atoms
-
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    qtmp = q[i];
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = type[i];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      factor_lj = special_lj[sbmask(j)];
-      factor_coul = special_coul[sbmask(j)];
-      j &= NEIGHMASK;
-
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
-
-      if (rsq < cut_out_off_sq && rsq > cut_in_off_sq) {
-        jtype = type[j];
-
-        denc = sqrt(lj4[itype][jtype] + rsq);
-        forcecoul = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / (denc*denc*denc);
-        if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*forcecoul;
-
-        if (rsq < cut_ljsq[itype][jtype]) {
-          r4sig6 = rsq*rsq / lj2[itype][jtype];
-          denlj = lj3[itype][jtype] + rsq*r4sig6;
-          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-            (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-        } else forcelj = 0.0;
-
-        fpair = forcecoul + factor_lj*forcelj;
-
-        if (rsq < cut_in_on_sq) {
-          rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
-          fpair *= rsw*rsw*(3.0 - 2.0*rsw);
-        }
-        if (rsq > cut_out_on_sq) {
-          rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
-          fpair *= 1.0 + rsw*rsw*(2.0*rsw - 3.0);
-        }
-
-        f[i][0] += delx*fpair;
-        f[i][1] += dely*fpair;
-        f[i][2] += delz*fpair;
-        if (newton_pair || j < nlocal) {
-          f[j][0] -= delx*fpair;
-          f[j][1] -= dely*fpair;
-          f[j][2] -= delz*fpair;
-        }
-      }
-    }
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::compute_outer(int eflag, int vflag)
-{
-  int i,j,ii,jj,inum,jnum,itype,jtype;
-  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
-  double r,rsq,forcecoul,forcelj,factor_coul,factor_lj;
-  double grij,expm2,fprefactor,eprefactor,t,erfc;
-  double rsw;
-  double denc, denlj, r4sig6;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  evdwl = ecoul = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = 0;
-
-  double **x = atom->x;
-  double **f = atom->f;
-  double *q = atom->q;
-  int *type = atom->type;
-  int nlocal = atom->nlocal;
-  double *special_coul = force->special_coul;
-  double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
-  double qqrd2e = force->qqrd2e;
-
-  inum = listouter->inum;
-  ilist = listouter->ilist;
-  numneigh = listouter->numneigh;
-  firstneigh = listouter->firstneigh;
-
-  double cut_in_off = cut_respa[2];
-  double cut_in_on = cut_respa[3];
-
-  double cut_in_diff = cut_in_on - cut_in_off;
-  double cut_in_off_sq = cut_in_off*cut_in_off;
-  double cut_in_on_sq = cut_in_on*cut_in_on;
-
-  // loop over neighbors of my atoms
-
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    qtmp = q[i];
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = type[i];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      factor_lj = special_lj[sbmask(j)];
-      factor_coul = special_coul[sbmask(j)];
-      j &= NEIGHMASK;
-
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
-      jtype = type[j];
-
-      if (rsq < cutsq[itype][jtype]) {
-
-        if (rsq < cut_coulsq) {
-          r = sqrt(rsq);
-          grij = g_ewald * r;
-          expm2 = exp(-grij*grij);
-          t = 1.0 / (1.0 + EWALD_P*grij);
-          erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
-          
-          denc = sqrt(lj4[itype][jtype] + rsq);
-          fprefactor = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / (denc*denc*denc);
-          
-          forcecoul = fprefactor * (erfc + EWALD_F*grij*expm2 - 1.0);
-
-          if (rsq > cut_in_off_sq) {
-            if (rsq < cut_in_on_sq) {
-              rsw = (r - cut_in_off)/cut_in_diff;
-              forcecoul += fprefactor*rsw*rsw*(3.0 - 2.0*rsw);
-              if (factor_coul < 1.0)
-                forcecoul -=
-                  (1.0-factor_coul)*fprefactor*rsw*rsw*(3.0 - 2.0*rsw);
-            } else {
-              forcecoul += fprefactor;
-              if (factor_coul < 1.0)
-                forcecoul -= (1.0-factor_coul)*fprefactor;
-            }
-          }
-        } else forcecoul = 0.0;
-
-        if (rsq < cut_ljsq[itype][jtype] && rsq > cut_in_off_sq) {
-          r4sig6 = rsq*rsq / lj2[itype][jtype];
-          denlj = lj3[itype][jtype] + rsq*r4sig6;
-          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-            (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-          if (rsq < cut_in_on_sq) {
-            rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
-            forcelj *= rsw*rsw*(3.0 - 2.0*rsw);
-          }
-        } else forcelj = 0.0;
-
-        fpair = forcecoul + forcelj;
-
-        f[i][0] += delx*fpair;
-        f[i][1] += dely*fpair;
-        f[i][2] += delz*fpair;
-        if (newton_pair || j < nlocal) {
-          f[j][0] -= delx*fpair;
-          f[j][1] -= dely*fpair;
-          f[j][2] -= delz*fpair;
-        }
-
-        if (eflag) {
-          if (rsq < cut_coulsq) {
-            eprefactor = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / denc;
-            ecoul = eprefactor*erfc;
-            if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*eprefactor;
-          } else ecoul = 0.0;
-
-          if (rsq < cut_ljsq[itype][jtype]) {
-            evdwl = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
-              (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
-            evdwl *= factor_lj;
-          } else evdwl = 0.0;
-        }
-
-        if (vflag) {
-          if (rsq < cut_coulsq) {
-            forcecoul = fprefactor * (erfc + EWALD_F*grij*expm2);
-            if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*fprefactor;
-          } else forcecoul = 0.0;
-
-          if (rsq <= cut_in_off_sq) {
-            r4sig6 = rsq*rsq / lj2[itype][jtype];
-            denlj = lj3[itype][jtype] + rsq*r4sig6;
-            forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-              (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-          } else if (rsq < cut_in_on_sq) {
-            forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-              (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-          }
-          fpair = forcecoul + factor_lj*forcelj;
-        }
-
-        if (evflag) ev_tally(i,j,nlocal,newton_pair,
-                             evdwl,ecoul,fpair,delx,dely,delz);
-      }
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   allocate all arrays
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::allocate()
-{
-  allocated = 1;
-  int n = atom->ntypes;
-
-  memory->create(setflag,n+1,n+1,"pair:setflag");
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  memory->create(cutsq,n+1,n+1,"pair:cutsq");
-
-  memory->create(cut_lj,n+1,n+1,"pair:cut_lj");
-  memory->create(cut_ljsq,n+1,n+1,"pair:cut_ljsq");
-  memory->create(epsilon,n+1,n+1,"pair:epsilon");
-  memory->create(sigma,n+1,n+1,"pair:sigma");
-  memory->create(lambda,n+1,n+1,"pair:lambda");
-  memory->create(lj1,n+1,n+1,"pair:lj1");
-  memory->create(lj2,n+1,n+1,"pair:lj2");
-  memory->create(lj3,n+1,n+1,"pair:lj3");
-  memory->create(lj4,n+1,n+1,"pair:lj4");
-  memory->create(offset,n+1,n+1,"pair:offset");
-}
-
-/* ----------------------------------------------------------------------
-   global settings
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::settings(int narg, char **arg)
-{
- if (narg < 4 || narg > 5) error->all(FLERR,"Illegal pair_style command");
-
-  nlambda = force->numeric(FLERR,arg[0]);
-  alphalj = force->numeric(FLERR,arg[1]);
-  alphac  = force->numeric(FLERR,arg[2]);
-
-  cut_lj_global = force->numeric(FLERR,arg[3]);
-  if (narg == 4) cut_coul = cut_lj_global;
-  else cut_coul = force->numeric(FLERR,arg[4]);
-
-  // reset cutoffs that have been explicitly set
-
-  if (allocated) {
-    int i,j;
-    for (i = 1; i <= atom->ntypes; i++)
-      for (j = i+1; j <= atom->ntypes; j++)
-        if (setflag[i][j]) cut_lj[i][j] = cut_lj_global;
-  }
-}
-
-/* ----------------------------------------------------------------------
-   set coeffs for one or more type pairs
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::coeff(int narg, char **arg)
-{
-  if (narg < 5 || narg > 6)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-  if (!allocated) allocate();
-
-  int ilo,ihi,jlo,jhi;
-  force->bounds(arg[0],atom->ntypes,ilo,ihi);
-  force->bounds(arg[1],atom->ntypes,jlo,jhi);
-
-  double epsilon_one = force->numeric(FLERR,arg[2]);
-  double sigma_one = force->numeric(FLERR,arg[3]);
-  double lambda_one = force->numeric(FLERR,arg[4]);
-
-  double cut_lj_one = cut_lj_global;
-  if (narg == 6) cut_lj_one = force->numeric(FLERR,arg[5]);
-
-  int count = 0;
-  for (int i = ilo; i <= ihi; i++) {
-    for (int j = MAX(jlo,i); j <= jhi; j++) {
-      epsilon[i][j] = epsilon_one;
-      sigma[i][j] = sigma_one;
-      lambda[i][j] = lambda_one;
-      cut_lj[i][j] = cut_lj_one;
-      setflag[i][j] = 1;
-      count++;
-    }
-  }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
-}
-
-/* ----------------------------------------------------------------------
-   init specific to this pair style
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::init_style()
-{
-  if (!atom->q_flag)
-    error->all(FLERR,"Pair style lj/cut/coul/long/soft requires atom attribute q");
-
-  // request regular or rRESPA neighbor lists
-
-  int irequest;
-
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
-    int respa = 0;
-    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
-    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
-
-    if (respa == 0) irequest = neighbor->request(this,instance_me);
-    else if (respa == 1) {
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 1;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 3;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respaouter = 1;
-    } else {
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 1;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 2;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respamiddle = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 3;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respaouter = 1;
-    }
-
-  } else irequest = neighbor->request(this,instance_me);
-
-  cut_coulsq = cut_coul * cut_coul;
-
-  // set rRESPA cutoffs
-
-  if (strstr(update->integrate_style,"respa") &&
-      ((Respa *) update->integrate)->level_inner >= 0)
-    cut_respa = ((Respa *) update->integrate)->cutoff;
-  else cut_respa = NULL;
-
-  // insure use of KSpace long-range solver, set g_ewald
-
-  if (force->kspace == NULL)
-    error->all(FLERR,"Pair style requires a KSpace style");
-  g_ewald = force->kspace->g_ewald;
-}
-
-/* ----------------------------------------------------------------------
-   neighbor callback to inform pair style of neighbor list to use
-   regular or rRESPA
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::init_list(int id, NeighList *ptr)
-{
-  if (id == 0) list = ptr;
-  else if (id == 1) listinner = ptr;
-  else if (id == 2) listmiddle = ptr;
-  else if (id == 3) listouter = ptr;
-}
-
-/* ----------------------------------------------------------------------
-   init for one type pair i,j and corresponding j,i
-------------------------------------------------------------------------- */
-
-double PairLJCutCoulLongSoft::init_one(int i, int j)
-{
-  if (setflag[i][j] == 0) {
-    epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j],
-                               sigma[i][i],sigma[j][j]);
-    sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
-    if (lambda[i][i] != lambda[j][j])
-      error->all(FLERR,"Pair lj/cut/coul/long/soft different lambda values in mix");
-    lambda[i][j] = lambda[i][i];
-    cut_lj[i][j] = mix_distance(cut_lj[i][i],cut_lj[j][j]);
-  }
-
-  // include TIP4P qdist in full cutoff, qdist = 0.0 if not TIP4P
-
-  double cut = MAX(cut_lj[i][j],cut_coul+2.0*qdist);
-  cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j];
-
-  lj1[i][j] = pow(lambda[i][j], nlambda);
-  lj2[i][j] = pow(sigma[i][j], 6.0);
-  lj3[i][j] = alphalj * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]);
-  lj4[i][j] = alphac  * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]);
-
-  if (offset_flag) {
-    double denlj = lj3[i][j] + pow(sigma[i][j] / cut_lj[i][j], 6.0);
-    offset[i][j] = lj1[i][j] * 4.0 * epsilon[i][j] * (1.0/(denlj*denlj) - 1.0/denlj);
-  } else offset[i][j] = 0.0;
-
-  epsilon[j][i] = epsilon[i][j];
-  sigma[j][i] = sigma[i][j];
-  lambda[j][i] = lambda[i][j];
-  cut_ljsq[j][i] = cut_ljsq[i][j];
-  lj1[j][i] = lj1[i][j];
-  lj2[j][i] = lj2[i][j];
-  lj3[j][i] = lj3[i][j];
-  lj4[j][i] = lj4[i][j];
-  offset[j][i] = offset[i][j];
-
-  // check interior rRESPA cutoff
-
-  if (cut_respa && MIN(cut_lj[i][j],cut_coul) < cut_respa[3])
-    error->all(FLERR,"Pair cutoff < Respa interior cutoff");
-
-  // compute I,J contribution to long-range tail correction
-  // count total # of atoms of type I and J via Allreduce
-
-  if (tail_flag) {
-    int *type = atom->type;
-    int nlocal = atom->nlocal;
-
-    double count[2],all[2];
-    count[0] = count[1] = 0.0;
-    for (int k = 0; k < nlocal; k++) {
-      if (type[k] == i) count[0] += 1.0;
-      if (type[k] == j) count[1] += 1.0;
-    }
-    MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world);
-
-    double sig2 = sigma[i][j]*sigma[i][j];
-    double sig6 = sig2*sig2*sig2;
-    double rc3 = cut_lj[i][j]*cut_lj[i][j]*cut_lj[i][j];
-    double rc6 = rc3*rc3;
-    double rc9 = rc3*rc6;
-    etail_ij = 8.0*MY_PI*all[0]*all[1]* lj1[i][j] * epsilon[i][j] *
-      sig6 * (sig6 - 3.0*rc6) / (9.0*rc9);
-    ptail_ij = 16.0*MY_PI*all[0]*all[1]* lj1[i][j] * epsilon[i][j] *
-      sig6 * (2.0*sig6 - 3.0*rc6) / (9.0*rc9);
-  }
-
-  return cut;
-}
-
-/* ----------------------------------------------------------------------
-  proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::write_restart(FILE *fp)
-{
-  write_restart_settings(fp);
-
-  int i,j;
-  for (i = 1; i <= atom->ntypes; i++)
-    for (j = i; j <= atom->ntypes; j++) {
-      fwrite(&setflag[i][j],sizeof(int),1,fp);
-      if (setflag[i][j]) {
-        fwrite(&epsilon[i][j],sizeof(double),1,fp);
-        fwrite(&sigma[i][j],sizeof(double),1,fp);
-        fwrite(&lambda[i][j],sizeof(double),1,fp);
-        fwrite(&cut_lj[i][j],sizeof(double),1,fp);
-      }
-    }
-}
-
-/* ----------------------------------------------------------------------
-  proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::read_restart(FILE *fp)
-{
-  read_restart_settings(fp);
-
-  allocate();
-
-  int i,j;
-  int me = comm->me;
-  for (i = 1; i <= atom->ntypes; i++)
-    for (j = i; j <= atom->ntypes; j++) {
-      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
-      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
-      if (setflag[i][j]) {
-        if (me == 0) {
-          fread(&epsilon[i][j],sizeof(double),1,fp);
-          fread(&sigma[i][j],sizeof(double),1,fp);
-          fread(&lambda[i][j],sizeof(double),1,fp);
-          fread(&cut_lj[i][j],sizeof(double),1,fp);
-        }
-        MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
-        MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
-        MPI_Bcast(&lambda[i][j],1,MPI_DOUBLE,0,world);
-        MPI_Bcast(&cut_lj[i][j],1,MPI_DOUBLE,0,world);
-      }
-    }
-}
-
-/* ----------------------------------------------------------------------
-  proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::write_restart_settings(FILE *fp)
-{
-  fwrite(&nlambda,sizeof(double),1,fp);
-  fwrite(&alphalj,sizeof(double),1,fp);
-  fwrite(&alphac,sizeof(double),1,fp);
-
-  fwrite(&cut_lj_global,sizeof(double),1,fp);
-  fwrite(&cut_coul,sizeof(double),1,fp);
-  fwrite(&offset_flag,sizeof(int),1,fp);
-  fwrite(&mix_flag,sizeof(int),1,fp);
-  fwrite(&tail_flag,sizeof(int),1,fp);
-}
-
-/* ----------------------------------------------------------------------
-  proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::read_restart_settings(FILE *fp)
-{
-  if (comm->me == 0) {
-    fread(&nlambda,sizeof(double),1,fp);
-    fread(&alphalj,sizeof(double),1,fp);
-    fread(&alphac,sizeof(double),1,fp);
-
-    fread(&cut_lj_global,sizeof(double),1,fp);
-    fread(&cut_coul,sizeof(double),1,fp);
-    fread(&offset_flag,sizeof(int),1,fp);
-    fread(&mix_flag,sizeof(int),1,fp);
-    fread(&tail_flag,sizeof(int),1,fp);
-  }
-
-  MPI_Bcast(&nlambda,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&alphalj,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&alphac,1,MPI_DOUBLE,0,world);
-
-  MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
-  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
-  MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
-}
-
-
-/* ----------------------------------------------------------------------
-   proc 0 writes to data file
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::write_data(FILE *fp)
-{
-  for (int i = 1; i <= atom->ntypes; i++)
-    fprintf(fp,"%d %g %g %g\n",i,epsilon[i][i],sigma[i][i],lambda[i][i]);
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes all pairs to data file
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::write_data_all(FILE *fp)
-{
-  for (int i = 1; i <= atom->ntypes; i++)
-    for (int j = i; j <= atom->ntypes; j++)
-      fprintf(fp,"%d %d %g %g %g %g\n",i,j,epsilon[i][j],sigma[i][j],
-              lambda[i][j],cut_lj[i][j]);
-}
-
-/* ---------------------------------------------------------------------- */
-
-double PairLJCutCoulLongSoft::single(int i, int j, int itype, int jtype,
-                                 double rsq,
-                                 double factor_coul, double factor_lj,
-                                 double &fforce)
-{
-  double r,grij,expm2,t,erfc,prefactor;
-  double forcecoul,forcelj,phicoul,philj;
-  double denc, denlj, r4sig6;
-
-  if (rsq < cut_coulsq) {
-    r = sqrt(rsq);
-    grij = g_ewald * r;
-    expm2 = exp(-grij*grij);
-    t = 1.0 / (1.0 + EWALD_P*grij);
-    erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
-    
-    denc = sqrt(lj4[itype][jtype] + rsq);
-    prefactor = force->qqrd2e * lj1[itype][jtype] * atom->q[i]*atom->q[j] /
-      (denc*denc*denc);
-    
-    forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
-    if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
-  } else forcecoul = 0.0;
-
-  if (rsq < cut_ljsq[itype][jtype]) {
-    r4sig6 = rsq*rsq / lj2[itype][jtype];
-    denlj = lj3[itype][jtype] + rsq*r4sig6;
-    forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-      (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-  } else forcelj = 0.0;
-
-  fforce = forcecoul + factor_lj*forcelj;
-
-  double eng = 0.0;
-  if (rsq < cut_coulsq) {
-    prefactor = force->qqrd2e * lj1[itype][jtype] * atom->q[i]*atom->q[j] / denc;
-    phicoul = prefactor*erfc;
-    if (factor_coul < 1.0) phicoul -= (1.0-factor_coul)*prefactor;
-    eng += phicoul;
-  }
-
-  if (rsq < cut_ljsq[itype][jtype]) {
-    philj = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
-      (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
-    eng += factor_lj*philj;
-  }
-
-  return eng;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void *PairLJCutCoulLongSoft::extract(const char *str, int &dim)
-{
-  dim = 0;
-  if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
-  dim = 2;
-  if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
-  if (strcmp(str,"sigma") == 0) return (void *) sigma;
-  if (strcmp(str,"lambda") == 0) return (void *) lambda;
-  return NULL;
-}
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Paul Crozier (SNL)
+   Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "pair_lj_cut_coul_long_soft.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "kspace.h"
+#include "update.h"
+#include "integrate.h"
+#include "respa.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define EWALD_F   1.12837917
+#define EWALD_P   0.3275911
+#define A1        0.254829592
+#define A2       -0.284496736
+#define A3        1.421413741
+#define A4       -1.453152027
+#define A5        1.061405429
+
+/* ---------------------------------------------------------------------- */
+
+PairLJCutCoulLongSoft::PairLJCutCoulLongSoft(LAMMPS *lmp) : Pair(lmp)
+{
+  ewaldflag = pppmflag = 1;
+  respa_enable = 1;
+  writedata = 1;
+  qdist = 0.0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairLJCutCoulLongSoft::~PairLJCutCoulLongSoft()
+{
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut_lj);
+    memory->destroy(cut_ljsq);
+    memory->destroy(epsilon);
+    memory->destroy(sigma);
+    memory->destroy(lambda);
+    memory->destroy(lj1);
+    memory->destroy(lj2);
+    memory->destroy(lj3);
+    memory->destroy(lj4);
+    memory->destroy(offset);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJCutCoulLongSoft::compute(int eflag, int vflag)
+{
+  int i,ii,j,jj,inum,jnum,itype,jtype;
+  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
+  double r,rsq,forcecoul,forcelj,factor_coul,factor_lj;
+  double grij,expm2,prefactor,t,erfc;
+  double denc, denlj, r4sig6;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = ecoul = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  double *q = atom->q;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_coul = force->special_coul;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+  double qqrd2e = force->qqrd2e;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    qtmp = q[i];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      factor_coul = special_coul[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+
+        if (rsq < cut_coulsq) {
+          r = sqrt(rsq);
+          grij = g_ewald * r;
+          expm2 = exp(-grij*grij);
+          t = 1.0 / (1.0 + EWALD_P*grij);
+          erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+          
+          denc = sqrt(lj4[itype][jtype] + rsq);
+          prefactor = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / (denc*denc*denc);
+          
+          forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
+          if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
+        } else forcecoul = 0.0;
+
+        if (rsq < cut_ljsq[itype][jtype]) {
+          r4sig6 = rsq*rsq / lj2[itype][jtype];
+          denlj = lj3[itype][jtype] + rsq*r4sig6;
+          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+            (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+        } else forcelj = 0.0;
+
+        fpair = forcecoul + factor_lj*forcelj;
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+
+        if (eflag) {
+          if (rsq < cut_coulsq) {
+            prefactor = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / denc;
+            ecoul = prefactor*erfc;
+            if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
+          } else ecoul = 0.0;
+
+          if (rsq < cut_ljsq[itype][jtype]) {
+            evdwl = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
+              (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
+            evdwl *= factor_lj;
+          } else evdwl = 0.0;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,ecoul,fpair,delx,dely,delz);
+      }
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJCutCoulLongSoft::compute_inner()
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fpair;
+  double rsq,forcecoul,forcelj,factor_coul,factor_lj;
+  double rsw;
+  double denc, denlj, r4sig6;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  double *q = atom->q;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_coul = force->special_coul;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+  double qqrd2e = force->qqrd2e;
+
+  inum = listinner->inum;
+  ilist = listinner->ilist;
+  numneigh = listinner->numneigh;
+  firstneigh = listinner->firstneigh;
+
+  double cut_out_on = cut_respa[0];
+  double cut_out_off = cut_respa[1];
+
+  double cut_out_diff = cut_out_off - cut_out_on;
+  double cut_out_on_sq = cut_out_on*cut_out_on;
+  double cut_out_off_sq = cut_out_off*cut_out_off;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    qtmp = q[i];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      factor_coul = special_coul[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+
+      if (rsq < cut_out_off_sq) {
+        jtype = type[j];
+
+        denc = sqrt(lj4[itype][jtype] + rsq);
+        forcecoul = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / (denc*denc*denc);
+        if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*forcecoul;
+
+        if (rsq < cut_ljsq[itype][jtype]) {
+          r4sig6 = rsq*rsq / lj2[itype][jtype];
+          denlj = lj3[itype][jtype] + rsq*r4sig6;
+          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+            (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+        } else forcelj = 0.0;
+
+        fpair = forcecoul + factor_lj*forcelj;
+
+        if (rsq > cut_out_on_sq) {
+          rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
+          fpair  *= 1.0 + rsw*rsw*(2.0*rsw-3.0);
+        }
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJCutCoulLongSoft::compute_middle()
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fpair;
+  double rsq,forcecoul,forcelj,factor_coul,factor_lj;
+  double rsw;
+  double denc, denlj, r4sig6;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  double *q = atom->q;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_coul = force->special_coul;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+  double qqrd2e = force->qqrd2e;
+
+  inum = listmiddle->inum;
+  ilist = listmiddle->ilist;
+  numneigh = listmiddle->numneigh;
+  firstneigh = listmiddle->firstneigh;
+
+  double cut_in_off = cut_respa[0];
+  double cut_in_on = cut_respa[1];
+  double cut_out_on = cut_respa[2];
+  double cut_out_off = cut_respa[3];
+
+  double cut_in_diff = cut_in_on - cut_in_off;
+  double cut_out_diff = cut_out_off - cut_out_on;
+  double cut_in_off_sq = cut_in_off*cut_in_off;
+  double cut_in_on_sq = cut_in_on*cut_in_on;
+  double cut_out_on_sq = cut_out_on*cut_out_on;
+  double cut_out_off_sq = cut_out_off*cut_out_off;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    qtmp = q[i];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      factor_coul = special_coul[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+
+      if (rsq < cut_out_off_sq && rsq > cut_in_off_sq) {
+        jtype = type[j];
+
+        denc = sqrt(lj4[itype][jtype] + rsq);
+        forcecoul = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / (denc*denc*denc);
+        if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*forcecoul;
+
+        if (rsq < cut_ljsq[itype][jtype]) {
+          r4sig6 = rsq*rsq / lj2[itype][jtype];
+          denlj = lj3[itype][jtype] + rsq*r4sig6;
+          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+            (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+        } else forcelj = 0.0;
+
+        fpair = forcecoul + factor_lj*forcelj;
+
+        if (rsq < cut_in_on_sq) {
+          rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
+          fpair *= rsw*rsw*(3.0 - 2.0*rsw);
+        }
+        if (rsq > cut_out_on_sq) {
+          rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
+          fpair *= 1.0 + rsw*rsw*(2.0*rsw - 3.0);
+        }
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJCutCoulLongSoft::compute_outer(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
+  double r,rsq,forcecoul,forcelj,factor_coul,factor_lj;
+  double grij,expm2,fprefactor,eprefactor,t,erfc;
+  double rsw;
+  double denc, denlj, r4sig6;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = ecoul = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  double *q = atom->q;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_coul = force->special_coul;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+  double qqrd2e = force->qqrd2e;
+
+  inum = listouter->inum;
+  ilist = listouter->ilist;
+  numneigh = listouter->numneigh;
+  firstneigh = listouter->firstneigh;
+
+  double cut_in_off = cut_respa[2];
+  double cut_in_on = cut_respa[3];
+
+  double cut_in_diff = cut_in_on - cut_in_off;
+  double cut_in_off_sq = cut_in_off*cut_in_off;
+  double cut_in_on_sq = cut_in_on*cut_in_on;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    qtmp = q[i];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      factor_coul = special_coul[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+
+        if (rsq < cut_coulsq) {
+          r = sqrt(rsq);
+          grij = g_ewald * r;
+          expm2 = exp(-grij*grij);
+          t = 1.0 / (1.0 + EWALD_P*grij);
+          erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+          
+          denc = sqrt(lj4[itype][jtype] + rsq);
+          fprefactor = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / (denc*denc*denc);
+          
+          forcecoul = fprefactor * (erfc + EWALD_F*grij*expm2 - 1.0);
+
+          if (rsq > cut_in_off_sq) {
+            if (rsq < cut_in_on_sq) {
+              rsw = (r - cut_in_off)/cut_in_diff;
+              forcecoul += fprefactor*rsw*rsw*(3.0 - 2.0*rsw);
+              if (factor_coul < 1.0)
+                forcecoul -=
+                  (1.0-factor_coul)*fprefactor*rsw*rsw*(3.0 - 2.0*rsw);
+            } else {
+              forcecoul += fprefactor;
+              if (factor_coul < 1.0)
+                forcecoul -= (1.0-factor_coul)*fprefactor;
+            }
+          }
+        } else forcecoul = 0.0;
+
+        if (rsq < cut_ljsq[itype][jtype] && rsq > cut_in_off_sq) {
+          r4sig6 = rsq*rsq / lj2[itype][jtype];
+          denlj = lj3[itype][jtype] + rsq*r4sig6;
+          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+            (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+          if (rsq < cut_in_on_sq) {
+            rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
+            forcelj *= rsw*rsw*(3.0 - 2.0*rsw);
+          }
+        } else forcelj = 0.0;
+
+        fpair = forcecoul + forcelj;
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+
+        if (eflag) {
+          if (rsq < cut_coulsq) {
+            eprefactor = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / denc;
+            ecoul = eprefactor*erfc;
+            if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*eprefactor;
+          } else ecoul = 0.0;
+
+          if (rsq < cut_ljsq[itype][jtype]) {
+            evdwl = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
+              (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
+            evdwl *= factor_lj;
+          } else evdwl = 0.0;
+        }
+
+        if (vflag) {
+          if (rsq < cut_coulsq) {
+            forcecoul = fprefactor * (erfc + EWALD_F*grij*expm2);
+            if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*fprefactor;
+          } else forcecoul = 0.0;
+
+          if (rsq <= cut_in_off_sq) {
+            r4sig6 = rsq*rsq / lj2[itype][jtype];
+            denlj = lj3[itype][jtype] + rsq*r4sig6;
+            forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+              (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+          } else if (rsq < cut_in_on_sq) {
+            forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+              (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+          }
+          fpair = forcecoul + factor_lj*forcelj;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,ecoul,fpair,delx,dely,delz);
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulLongSoft::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+
+  memory->create(cut_lj,n+1,n+1,"pair:cut_lj");
+  memory->create(cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  memory->create(epsilon,n+1,n+1,"pair:epsilon");
+  memory->create(sigma,n+1,n+1,"pair:sigma");
+  memory->create(lambda,n+1,n+1,"pair:lambda");
+  memory->create(lj1,n+1,n+1,"pair:lj1");
+  memory->create(lj2,n+1,n+1,"pair:lj2");
+  memory->create(lj3,n+1,n+1,"pair:lj3");
+  memory->create(lj4,n+1,n+1,"pair:lj4");
+  memory->create(offset,n+1,n+1,"pair:offset");
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulLongSoft::settings(int narg, char **arg)
+{
+ if (narg < 4 || narg > 5) error->all(FLERR,"Illegal pair_style command");
+
+  nlambda = force->numeric(FLERR,arg[0]);
+  alphalj = force->numeric(FLERR,arg[1]);
+  alphac  = force->numeric(FLERR,arg[2]);
+
+  cut_lj_global = force->numeric(FLERR,arg[3]);
+  if (narg == 4) cut_coul = cut_lj_global;
+  else cut_coul = force->numeric(FLERR,arg[4]);
+
+  // reset cutoffs that have been explicitly set
+
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++)
+      for (j = i+1; j <= atom->ntypes; j++)
+        if (setflag[i][j]) cut_lj[i][j] = cut_lj_global;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulLongSoft::coeff(int narg, char **arg)
+{
+  if (narg < 5 || narg > 6)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi;
+  force->bounds(arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(arg[1],atom->ntypes,jlo,jhi);
+
+  double epsilon_one = force->numeric(FLERR,arg[2]);
+  double sigma_one = force->numeric(FLERR,arg[3]);
+  double lambda_one = force->numeric(FLERR,arg[4]);
+
+  double cut_lj_one = cut_lj_global;
+  if (narg == 6) cut_lj_one = force->numeric(FLERR,arg[5]);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+      epsilon[i][j] = epsilon_one;
+      sigma[i][j] = sigma_one;
+      lambda[i][j] = lambda_one;
+      cut_lj[i][j] = cut_lj_one;
+      setflag[i][j] = 1;
+      count++;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulLongSoft::init_style()
+{
+  if (!atom->q_flag)
+    error->all(FLERR,"Pair style lj/cut/coul/long/soft requires atom attribute q");
+
+  // request regular or rRESPA neighbor lists
+
+  int irequest;
+
+  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+
+    if (respa == 0) irequest = neighbor->request(this,instance_me);
+    else if (respa == 1) {
+      irequest = neighbor->request(this,instance_me);
+      neighbor->requests[irequest]->id = 1;
+      neighbor->requests[irequest]->half = 0;
+      neighbor->requests[irequest]->respainner = 1;
+      irequest = neighbor->request(this,instance_me);
+      neighbor->requests[irequest]->id = 3;
+      neighbor->requests[irequest]->half = 0;
+      neighbor->requests[irequest]->respaouter = 1;
+    } else {
+      irequest = neighbor->request(this,instance_me);
+      neighbor->requests[irequest]->id = 1;
+      neighbor->requests[irequest]->half = 0;
+      neighbor->requests[irequest]->respainner = 1;
+      irequest = neighbor->request(this,instance_me);
+      neighbor->requests[irequest]->id = 2;
+      neighbor->requests[irequest]->half = 0;
+      neighbor->requests[irequest]->respamiddle = 1;
+      irequest = neighbor->request(this,instance_me);
+      neighbor->requests[irequest]->id = 3;
+      neighbor->requests[irequest]->half = 0;
+      neighbor->requests[irequest]->respaouter = 1;
+    }
+
+  } else irequest = neighbor->request(this,instance_me);
+
+  cut_coulsq = cut_coul * cut_coul;
+
+  // set rRESPA cutoffs
+
+  if (strstr(update->integrate_style,"respa") &&
+      ((Respa *) update->integrate)->level_inner >= 0)
+    cut_respa = ((Respa *) update->integrate)->cutoff;
+  else cut_respa = NULL;
+
+  // insure use of KSpace long-range solver, set g_ewald
+
+  if (force->kspace == NULL)
+    error->all(FLERR,"Pair style requires a KSpace style");
+  g_ewald = force->kspace->g_ewald;
+}
+
+/* ----------------------------------------------------------------------
+   neighbor callback to inform pair style of neighbor list to use
+   regular or rRESPA
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulLongSoft::init_list(int id, NeighList *ptr)
+{
+  if (id == 0) list = ptr;
+  else if (id == 1) listinner = ptr;
+  else if (id == 2) listmiddle = ptr;
+  else if (id == 3) listouter = ptr;
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairLJCutCoulLongSoft::init_one(int i, int j)
+{
+  if (setflag[i][j] == 0) {
+    epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j],
+                               sigma[i][i],sigma[j][j]);
+    sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
+    if (lambda[i][i] != lambda[j][j])
+      error->all(FLERR,"Pair lj/cut/coul/long/soft different lambda values in mix");
+    lambda[i][j] = lambda[i][i];
+    cut_lj[i][j] = mix_distance(cut_lj[i][i],cut_lj[j][j]);
+  }
+
+  // include TIP4P qdist in full cutoff, qdist = 0.0 if not TIP4P
+
+  double cut = MAX(cut_lj[i][j],cut_coul+2.0*qdist);
+  cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j];
+
+  lj1[i][j] = pow(lambda[i][j], nlambda);
+  lj2[i][j] = pow(sigma[i][j], 6.0);
+  lj3[i][j] = alphalj * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]);
+  lj4[i][j] = alphac  * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]);
+
+  if (offset_flag) {
+    double denlj = lj3[i][j] + pow(cut_lj[i][j] / sigma[i][j], 6.0);
+    offset[i][j] = lj1[i][j] * 4.0 * epsilon[i][j] * (1.0/(denlj*denlj) - 1.0/denlj);
+  } else offset[i][j] = 0.0;
+
+  epsilon[j][i] = epsilon[i][j];
+  sigma[j][i] = sigma[i][j];
+  lambda[j][i] = lambda[i][j];
+  cut_ljsq[j][i] = cut_ljsq[i][j];
+  lj1[j][i] = lj1[i][j];
+  lj2[j][i] = lj2[i][j];
+  lj3[j][i] = lj3[i][j];
+  lj4[j][i] = lj4[i][j];
+  offset[j][i] = offset[i][j];
+
+  // check interior rRESPA cutoff
+
+  if (cut_respa && MIN(cut_lj[i][j],cut_coul) < cut_respa[3])
+    error->all(FLERR,"Pair cutoff < Respa interior cutoff");
+
+  // compute I,J contribution to long-range tail correction
+  // count total # of atoms of type I and J via Allreduce
+
+  if (tail_flag) {
+    int *type = atom->type;
+    int nlocal = atom->nlocal;
+
+    double count[2],all[2];
+    count[0] = count[1] = 0.0;
+    for (int k = 0; k < nlocal; k++) {
+      if (type[k] == i) count[0] += 1.0;
+      if (type[k] == j) count[1] += 1.0;
+    }
+    MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world);
+
+    double sig2 = sigma[i][j]*sigma[i][j];
+    double sig6 = sig2*sig2*sig2;
+    double rc3 = cut_lj[i][j]*cut_lj[i][j]*cut_lj[i][j];
+    double rc6 = rc3*rc3;
+    double rc9 = rc3*rc6;
+    etail_ij = 8.0*MY_PI*all[0]*all[1]* lj1[i][j] * epsilon[i][j] *
+      sig6 * (sig6 - 3.0*rc6) / (9.0*rc9);
+    ptail_ij = 16.0*MY_PI*all[0]*all[1]* lj1[i][j] * epsilon[i][j] *
+      sig6 * (2.0*sig6 - 3.0*rc6) / (9.0*rc9);
+  }
+
+  return cut;
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulLongSoft::write_restart(FILE *fp)
+{
+  write_restart_settings(fp);
+
+  int i,j;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      fwrite(&setflag[i][j],sizeof(int),1,fp);
+      if (setflag[i][j]) {
+        fwrite(&epsilon[i][j],sizeof(double),1,fp);
+        fwrite(&sigma[i][j],sizeof(double),1,fp);
+        fwrite(&lambda[i][j],sizeof(double),1,fp);
+        fwrite(&cut_lj[i][j],sizeof(double),1,fp);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulLongSoft::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+
+  allocate();
+
+  int i,j;
+  int me = comm->me;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+      if (setflag[i][j]) {
+        if (me == 0) {
+          fread(&epsilon[i][j],sizeof(double),1,fp);
+          fread(&sigma[i][j],sizeof(double),1,fp);
+          fread(&lambda[i][j],sizeof(double),1,fp);
+          fread(&cut_lj[i][j],sizeof(double),1,fp);
+        }
+        MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&lambda[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut_lj[i][j],1,MPI_DOUBLE,0,world);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulLongSoft::write_restart_settings(FILE *fp)
+{
+  fwrite(&nlambda,sizeof(double),1,fp);
+  fwrite(&alphalj,sizeof(double),1,fp);
+  fwrite(&alphac,sizeof(double),1,fp);
+
+  fwrite(&cut_lj_global,sizeof(double),1,fp);
+  fwrite(&cut_coul,sizeof(double),1,fp);
+  fwrite(&offset_flag,sizeof(int),1,fp);
+  fwrite(&mix_flag,sizeof(int),1,fp);
+  fwrite(&tail_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulLongSoft::read_restart_settings(FILE *fp)
+{
+  if (comm->me == 0) {
+    fread(&nlambda,sizeof(double),1,fp);
+    fread(&alphalj,sizeof(double),1,fp);
+    fread(&alphac,sizeof(double),1,fp);
+
+    fread(&cut_lj_global,sizeof(double),1,fp);
+    fread(&cut_coul,sizeof(double),1,fp);
+    fread(&offset_flag,sizeof(int),1,fp);
+    fread(&mix_flag,sizeof(int),1,fp);
+    fread(&tail_flag,sizeof(int),1,fp);
+  }
+
+  MPI_Bcast(&nlambda,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&alphalj,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&alphac,1,MPI_DOUBLE,0,world);
+
+  MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
+}
+
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulLongSoft::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    fprintf(fp,"%d %g %g %g\n",i,epsilon[i][i],sigma[i][i],lambda[i][i]);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulLongSoft::write_data_all(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    for (int j = i; j <= atom->ntypes; j++)
+      fprintf(fp,"%d %d %g %g %g %g\n",i,j,epsilon[i][j],sigma[i][j],
+              lambda[i][j],cut_lj[i][j]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairLJCutCoulLongSoft::single(int i, int j, int itype, int jtype,
+                                 double rsq,
+                                 double factor_coul, double factor_lj,
+                                 double &fforce)
+{
+  double r,grij,expm2,t,erfc,prefactor;
+  double forcecoul,forcelj,phicoul,philj;
+  double denc, denlj, r4sig6;
+
+  if (rsq < cut_coulsq) {
+    r = sqrt(rsq);
+    grij = g_ewald * r;
+    expm2 = exp(-grij*grij);
+    t = 1.0 / (1.0 + EWALD_P*grij);
+    erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+    
+    denc = sqrt(lj4[itype][jtype] + rsq);
+    prefactor = force->qqrd2e * lj1[itype][jtype] * atom->q[i]*atom->q[j] /
+      (denc*denc*denc);
+    
+    forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
+    if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
+  } else forcecoul = 0.0;
+
+  if (rsq < cut_ljsq[itype][jtype]) {
+    r4sig6 = rsq*rsq / lj2[itype][jtype];
+    denlj = lj3[itype][jtype] + rsq*r4sig6;
+    forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+      (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+  } else forcelj = 0.0;
+
+  fforce = forcecoul + factor_lj*forcelj;
+
+  double eng = 0.0;
+  if (rsq < cut_coulsq) {
+    prefactor = force->qqrd2e * lj1[itype][jtype] * atom->q[i]*atom->q[j] / denc;
+    phicoul = prefactor*erfc;
+    if (factor_coul < 1.0) phicoul -= (1.0-factor_coul)*prefactor;
+    eng += phicoul;
+  }
+
+  if (rsq < cut_ljsq[itype][jtype]) {
+    philj = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
+      (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
+    eng += factor_lj*philj;
+  }
+
+  return eng;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *PairLJCutCoulLongSoft::extract(const char *str, int &dim)
+{
+  dim = 0;
+  if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
+  dim = 2;
+  if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
+  if (strcmp(str,"sigma") == 0) return (void *) sigma;
+  if (strcmp(str,"lambda") == 0) return (void *) lambda;
+  return NULL;
+}
diff --git a/src/USER-FEP/pair_lj_cut_soft.cpp b/src/USER-FEP/pair_lj_cut_soft.cpp
index 6329c2608f..f78f91e988 100644
--- a/src/USER-FEP/pair_lj_cut_soft.cpp
+++ b/src/USER-FEP/pair_lj_cut_soft.cpp
@@ -1,779 +1,779 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-/* ----------------------------------------------------------------------
-   Contributing author: Paul Crozier (SNL)
-   Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS)
-------------------------------------------------------------------------- */
-
-#include "math.h"
-#include "stdio.h"
-#include "stdlib.h"
-#include "string.h"
-#include "pair_lj_cut_soft.h"
-#include "atom.h"
-#include "comm.h"
-#include "force.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
-#include "update.h"
-#include "integrate.h"
-#include "respa.h"
-#include "math_const.h"
-#include "memory.h"
-#include "error.h"
-
-using namespace LAMMPS_NS;
-using namespace MathConst;
-
-/* ---------------------------------------------------------------------- */
-
-PairLJCutSoft::PairLJCutSoft(LAMMPS *lmp) : Pair(lmp)
-{
-  respa_enable = 1;
-  writedata = 1;
-  allocated = 0;
-}
-
-/* ---------------------------------------------------------------------- */
-
-PairLJCutSoft::~PairLJCutSoft()
-{
-  if (allocated) {
-    memory->destroy(setflag);
-    memory->destroy(cutsq);
-
-    memory->destroy(cut);
-    memory->destroy(epsilon);
-    memory->destroy(sigma);
-    memory->destroy(lambda);
-    memory->destroy(lj1);
-    memory->destroy(lj2);
-    memory->destroy(lj3);
-    memory->destroy(offset);
-    allocated=0;
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairLJCutSoft::compute(int eflag, int vflag)
-{
-  int i,j,ii,jj,inum,jnum,itype,jtype;
-  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
-  double rsq,forcelj,factor_lj;
-  double denlj, r4sig6;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  evdwl = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
-
-  double **x = atom->x;
-  double **f = atom->f;
-  int *type = atom->type;
-  int nlocal = atom->nlocal;
-  double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
-
-  inum = list->inum;
-  ilist = list->ilist;
-  numneigh = list->numneigh;
-  firstneigh = list->firstneigh;
-
-  // loop over neighbors of my atoms
-
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = type[i];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      factor_lj = special_lj[sbmask(j)];
-      j &= NEIGHMASK;
-
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
-      jtype = type[j];
-
-      if (rsq < cutsq[itype][jtype]) {
-
-        r4sig6 = rsq*rsq / lj2[itype][jtype];
-        denlj = lj3[itype][jtype] + rsq*r4sig6;
-        forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-          (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-
-        fpair = factor_lj*forcelj;
-
-        f[i][0] += delx*fpair;
-        f[i][1] += dely*fpair;
-        f[i][2] += delz*fpair;
-        if (newton_pair || j < nlocal) {
-          f[j][0] -= delx*fpair;
-          f[j][1] -= dely*fpair;
-          f[j][2] -= delz*fpair;
-        }
-
-        if (eflag) {
-          evdwl = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
-            (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
-          evdwl *= factor_lj;
-        }
-
-        if (evflag) ev_tally(i,j,nlocal,newton_pair,
-                             evdwl,0.0,fpair,delx,dely,delz);
-      }
-    }
-  }
-
-  if (vflag_fdotr) virial_fdotr_compute();
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairLJCutSoft::compute_inner()
-{
-  int i,j,ii,jj,inum,jnum,itype,jtype;
-  double xtmp,ytmp,ztmp,delx,dely,delz,fpair;
-  double rsq,forcelj,factor_lj,rsw;
-  double denlj, r4sig6;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  double **x = atom->x;
-  double **f = atom->f;
-  int *type = atom->type;
-  int nlocal = atom->nlocal;
-  double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
-
-  inum = listinner->inum;
-  ilist = listinner->ilist;
-  numneigh = listinner->numneigh;
-  firstneigh = listinner->firstneigh;
-
-  double cut_out_on = cut_respa[0];
-  double cut_out_off = cut_respa[1];
-
-  double cut_out_diff = cut_out_off - cut_out_on;
-  double cut_out_on_sq = cut_out_on*cut_out_on;
-  double cut_out_off_sq = cut_out_off*cut_out_off;
-
-  // loop over neighbors of my atoms
-
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = type[i];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      factor_lj = special_lj[sbmask(j)];
-      j &= NEIGHMASK;
-
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
-
-      if (rsq < cut_out_off_sq) {
-        jtype = type[j];
-
-        r4sig6 = rsq*rsq / lj2[itype][jtype];
-        denlj = lj3[itype][jtype] + rsq*r4sig6;
-        forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-          (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-
-        fpair = factor_lj*forcelj;
-
-        if (rsq > cut_out_on_sq) {
-          rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
-          fpair *= 1.0 - rsw*rsw*(3.0 - 2.0*rsw);
-        }
-
-        f[i][0] += delx*fpair;
-        f[i][1] += dely*fpair;
-        f[i][2] += delz*fpair;
-        if (newton_pair || j < nlocal) {
-          f[j][0] -= delx*fpair;
-          f[j][1] -= dely*fpair;
-          f[j][2] -= delz*fpair;
-        }
-      }
-    }
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairLJCutSoft::compute_middle()
-{
-  int i,j,ii,jj,inum,jnum,itype,jtype;
-  double xtmp,ytmp,ztmp,delx,dely,delz,fpair;
-  double rsq,forcelj,factor_lj,rsw;
-  double denlj, r4sig6;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  double **x = atom->x;
-  double **f = atom->f;
-  int *type = atom->type;
-  int nlocal = atom->nlocal;
-  double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
-
-  inum = listmiddle->inum;
-  ilist = listmiddle->ilist;
-  numneigh = listmiddle->numneigh;
-  firstneigh = listmiddle->firstneigh;
-
-  double cut_in_off = cut_respa[0];
-  double cut_in_on = cut_respa[1];
-  double cut_out_on = cut_respa[2];
-  double cut_out_off = cut_respa[3];
-
-  double cut_in_diff = cut_in_on - cut_in_off;
-  double cut_out_diff = cut_out_off - cut_out_on;
-  double cut_in_off_sq = cut_in_off*cut_in_off;
-  double cut_in_on_sq = cut_in_on*cut_in_on;
-  double cut_out_on_sq = cut_out_on*cut_out_on;
-  double cut_out_off_sq = cut_out_off*cut_out_off;
-
-  // loop over neighbors of my atoms
-
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = type[i];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      factor_lj = special_lj[sbmask(j)];
-      j &= NEIGHMASK;
-
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
-
-      if (rsq < cut_out_off_sq && rsq > cut_in_off_sq) {
-        jtype = type[j];
-
-        r4sig6 = rsq*rsq / lj2[itype][jtype];
-        denlj = lj3[itype][jtype] + rsq*r4sig6;
-        forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-          (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-
-        fpair = factor_lj*forcelj;
-
-        if (rsq < cut_in_on_sq) {
-          rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
-          fpair *= rsw*rsw*(3.0 - 2.0*rsw);
-        }
-        if (rsq > cut_out_on_sq) {
-          rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
-          fpair *= 1.0 + rsw*rsw*(2.0*rsw - 3.0);
-        }
-
-        f[i][0] += delx*fpair;
-        f[i][1] += dely*fpair;
-        f[i][2] += delz*fpair;
-        if (newton_pair || j < nlocal) {
-          f[j][0] -= delx*fpair;
-          f[j][1] -= dely*fpair;
-          f[j][2] -= delz*fpair;
-        }
-      }
-    }
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairLJCutSoft::compute_outer(int eflag, int vflag)
-{
-  int i,j,ii,jj,inum,jnum,itype,jtype;
-  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
-  double rsq,forcelj,factor_lj,rsw;
-  double denlj, r4sig6;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  evdwl = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = 0;
-
-  double **x = atom->x;
-  double **f = atom->f;
-  int *type = atom->type;
-  int nlocal = atom->nlocal;
-  double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
-
-  inum = listouter->inum;
-  ilist = listouter->ilist;
-  numneigh = listouter->numneigh;
-  firstneigh = listouter->firstneigh;
-
-  double cut_in_off = cut_respa[2];
-  double cut_in_on = cut_respa[3];
-
-  double cut_in_diff = cut_in_on - cut_in_off;
-  double cut_in_off_sq = cut_in_off*cut_in_off;
-  double cut_in_on_sq = cut_in_on*cut_in_on;
-
-  // loop over neighbors of my atoms
-
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = type[i];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      factor_lj = special_lj[sbmask(j)];
-      j &= NEIGHMASK;
-
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
-      jtype = type[j];
-
-      if (rsq < cutsq[itype][jtype]) {
-        if (rsq > cut_in_off_sq) {
-
-          r4sig6 = rsq*rsq / lj2[itype][jtype];
-          denlj = lj3[itype][jtype] + rsq*r4sig6;
-          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-            (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-
-          fpair = factor_lj*forcelj;
-
-          if (rsq < cut_in_on_sq) {
-            rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
-            fpair *= rsw*rsw*(3.0 - 2.0*rsw);
-          }
-
-          f[i][0] += delx*fpair;
-          f[i][1] += dely*fpair;
-          f[i][2] += delz*fpair;
-          if (newton_pair || j < nlocal) {
-            f[j][0] -= delx*fpair;
-            f[j][1] -= dely*fpair;
-            f[j][2] -= delz*fpair;
-          }
-        }
-
-        if (eflag) {
-          evdwl = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
-            (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
-          evdwl *= factor_lj;
-        }
-
-        if (vflag) {
-          if (rsq <= cut_in_off_sq) {
-            r4sig6 = rsq*rsq / lj2[itype][jtype];
-            denlj = lj3[itype][jtype] + rsq*r4sig6;
-            forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-              (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-            fpair = factor_lj*forcelj;
-          } else if (rsq < cut_in_on_sq)
-            fpair = factor_lj*forcelj;
-        }
-
-        if (evflag) ev_tally(i,j,nlocal,newton_pair,
-                             evdwl,0.0,fpair,delx,dely,delz);
-      }
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   allocate all arrays
-------------------------------------------------------------------------- */
-
-void PairLJCutSoft::allocate()
-{
-  allocated = 1;
-  int n = atom->ntypes;
-
-  memory->create(setflag,n+1,n+1,"pair:setflag");
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  memory->create(cutsq,n+1,n+1,"pair:cutsq");
-
-  memory->create(cut,n+1,n+1,"pair:cut");
-  memory->create(epsilon,n+1,n+1,"pair:epsilon");
-  memory->create(sigma,n+1,n+1,"pair:sigma");
-  memory->create(lambda,n+1,n+1,"pair:lambda");
-  memory->create(lj1,n+1,n+1,"pair:lj1");
-  memory->create(lj2,n+1,n+1,"pair:lj2");
-  memory->create(lj3,n+1,n+1,"pair:lj3");
-  memory->create(offset,n+1,n+1,"pair:offset");
-}
-
-/* ----------------------------------------------------------------------
-   global settings
-------------------------------------------------------------------------- */
-
-void PairLJCutSoft::settings(int narg, char **arg)
-{
-  if (narg != 3) error->all(FLERR,"Illegal pair_style command");
-
-  nlambda = force->numeric(FLERR,arg[0]);
-  alphalj = force->numeric(FLERR,arg[1]);
-
-  cut_global = force->numeric(FLERR,arg[2]);
-
-  // reset cutoffs that have been explicitly set
-
-  if (allocated) {
-    int i,j;
-    for (i = 1; i <= atom->ntypes; i++)
-      for (j = i+1; j <= atom->ntypes; j++)
-        if (setflag[i][j]) cut[i][j] = cut_global;
-  }
-}
-
-/* ----------------------------------------------------------------------
-   set coeffs for one or more type pairs
-------------------------------------------------------------------------- */
-
-void PairLJCutSoft::coeff(int narg, char **arg)
-{
-  if (narg < 5 || narg > 6)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-  if (!allocated) allocate();
-
-  int ilo,ihi,jlo,jhi;
-  force->bounds(arg[0],atom->ntypes,ilo,ihi);
-  force->bounds(arg[1],atom->ntypes,jlo,jhi);
-
-  double epsilon_one = force->numeric(FLERR,arg[2]);
-  double sigma_one = force->numeric(FLERR,arg[3]);
-  double lambda_one = force->numeric(FLERR,arg[4]);
-
-  double cut_one = cut_global;
-  if (narg == 6) cut_one = force->numeric(FLERR,arg[5]);
-
-  int count = 0;
-  for (int i = ilo; i <= ihi; i++) {
-    for (int j = MAX(jlo,i); j <= jhi; j++) {
-      epsilon[i][j] = epsilon_one;
-      sigma[i][j] = sigma_one;
-      lambda[i][j] = lambda_one;
-      cut[i][j] = cut_one;
-      setflag[i][j] = 1;
-      count++;
-    }
-  }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
-}
-
-/* ----------------------------------------------------------------------
-   init specific to this pair style
-------------------------------------------------------------------------- */
-
-void PairLJCutSoft::init_style()
-{
-  // request regular or rRESPA neighbor lists
-
-  int irequest;
-
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
-    int respa = 0;
-    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
-    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
-
-    if (respa == 0) irequest = neighbor->request(this,instance_me);
-    else if (respa == 1) {
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 1;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 3;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respaouter = 1;
-    } else {
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 1;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 2;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respamiddle = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 3;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respaouter = 1;
-    }
-
-  } else irequest = neighbor->request(this,instance_me);
-
-  // set rRESPA cutoffs
-
-  if (strstr(update->integrate_style,"respa") &&
-      ((Respa *) update->integrate)->level_inner >= 0)
-    cut_respa = ((Respa *) update->integrate)->cutoff;
-  else cut_respa = NULL;
-
-}
-
-/* ----------------------------------------------------------------------
-   neighbor callback to inform pair style of neighbor list to use
-   regular or rRESPA
-------------------------------------------------------------------------- */
-
-void PairLJCutSoft::init_list(int id, NeighList *ptr)
-{
-  if (id == 0) list = ptr;
-  else if (id == 1) listinner = ptr;
-  else if (id == 2) listmiddle = ptr;
-  else if (id == 3) listouter = ptr;
-}
-
-/* ----------------------------------------------------------------------
-   init for one type pair i,j and corresponding j,i
-------------------------------------------------------------------------- */
-
-double PairLJCutSoft::init_one(int i, int j)
-{
-  if (setflag[i][j] == 0) {
-    epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j],
-                               sigma[i][i],sigma[j][j]);
-    sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
-    cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
-  }
-
-  lj1[i][j] = pow(lambda[i][j], nlambda);
-  lj2[i][j] = pow(sigma[i][j], 6.0);
-  lj3[i][j] = alphalj * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]);
-
-  if (offset_flag) {
-    double denlj = lj3[i][j] + pow(sigma[i][j] / cut[i][j], 6.0);
-    offset[i][j] = lj1[i][j] * 4.0 * epsilon[i][j] * (1.0/(denlj*denlj) - 1.0/denlj);
-  } else offset[i][j] = 0.0;
-
-  epsilon[j][i] = epsilon[i][j];
-  sigma[j][i] = sigma[i][j];
-  lambda[j][i] = lambda[i][j];
-  lj1[j][i] = lj1[i][j];
-  lj2[j][i] = lj2[i][j];
-  lj3[j][i] = lj3[i][j];
-  offset[j][i] = offset[i][j];
-
-  // check interior rRESPA cutoff
-
-  if (cut_respa && cut[i][j] < cut_respa[3])
-    error->all(FLERR,"Pair cutoff < Respa interior cutoff");
-
-  // compute I,J contribution to long-range tail correction
-  // count total # of atoms of type I and J via Allreduce
-
-  if (tail_flag) {
-    int *type = atom->type;
-    int nlocal = atom->nlocal;
-
-    double count[2],all[2];
-    count[0] = count[1] = 0.0;
-    for (int k = 0; k < nlocal; k++) {
-      if (type[k] == i) count[0] += 1.0;
-      if (type[k] == j) count[1] += 1.0;
-    }
-    MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world);
-
-    double sig2 = sigma[i][j]*sigma[i][j];
-    double sig6 = sig2*sig2*sig2;
-    double rc3 = cut[i][j]*cut[i][j]*cut[i][j];
-    double rc6 = rc3*rc3;
-    double rc9 = rc3*rc6;
-    etail_ij = 8.0*MY_PI*all[0]*all[1]* lj1[i][j] * epsilon[i][j] *
-      sig6 * (sig6 - 3.0*rc6) / (9.0*rc9);
-    ptail_ij = 16.0*MY_PI*all[0]*all[1]* lj1[i][j] * epsilon[i][j] *
-      sig6 * (2.0*sig6 - 3.0*rc6) / (9.0*rc9);
-  }
-
-  return cut[i][j];
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairLJCutSoft::write_restart(FILE *fp)
-{
-  write_restart_settings(fp);
-
-  int i,j;
-  for (i = 1; i <= atom->ntypes; i++)
-    for (j = i; j <= atom->ntypes; j++) {
-      fwrite(&setflag[i][j],sizeof(int),1,fp);
-      if (setflag[i][j]) {
-        fwrite(&epsilon[i][j],sizeof(double),1,fp);
-        fwrite(&sigma[i][j],sizeof(double),1,fp);
-        fwrite(&lambda[i][j],sizeof(double),1,fp);
-        fwrite(&cut[i][j],sizeof(double),1,fp);
-      }
-    }
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairLJCutSoft::read_restart(FILE *fp)
-{
-  read_restart_settings(fp);
-  allocate();
-
-  int i,j;
-  int me = comm->me;
-  for (i = 1; i <= atom->ntypes; i++)
-    for (j = i; j <= atom->ntypes; j++) {
-      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
-      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
-      if (setflag[i][j]) {
-        if (me == 0) {
-          fread(&epsilon[i][j],sizeof(double),1,fp);
-          fread(&sigma[i][j],sizeof(double),1,fp);
-          fread(&lambda[i][j],sizeof(double),1,fp);
-          fread(&cut[i][j],sizeof(double),1,fp);
-        }
-        MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
-        MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
-        MPI_Bcast(&lambda[i][j],1,MPI_DOUBLE,0,world);
-        MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
-      }
-    }
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairLJCutSoft::write_restart_settings(FILE *fp)
-{
-  fwrite(&nlambda,sizeof(double),1,fp);
-  fwrite(&alphalj,sizeof(double),1,fp);
-
-  fwrite(&cut_global,sizeof(double),1,fp);
-  fwrite(&offset_flag,sizeof(int),1,fp);
-  fwrite(&mix_flag,sizeof(int),1,fp);
-  fwrite(&tail_flag,sizeof(int),1,fp);
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairLJCutSoft::read_restart_settings(FILE *fp)
-{
-  int me = comm->me;
-  if (me == 0) {
-    fread(&nlambda,sizeof(double),1,fp);
-    fread(&alphalj,sizeof(double),1,fp);
-
-    fread(&cut_global,sizeof(double),1,fp);
-    fread(&offset_flag,sizeof(int),1,fp);
-    fread(&mix_flag,sizeof(int),1,fp);
-    fread(&tail_flag,sizeof(int),1,fp);
-  }
-  MPI_Bcast(&nlambda,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&alphalj,1,MPI_DOUBLE,0,world);
-
-  MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
-  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
-  MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes to data file
-------------------------------------------------------------------------- */
-
-void PairLJCutSoft::write_data(FILE *fp)
-{
-  for (int i = 1; i <= atom->ntypes; i++)
-    fprintf(fp,"%d %g %g %g\n",i,epsilon[i][i],sigma[i][i],lambda[i][i]);
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes all pairs to data file
-------------------------------------------------------------------------- */
-
-void PairLJCutSoft::write_data_all(FILE *fp)
-{
-  for (int i = 1; i <= atom->ntypes; i++)
-    for (int j = i; j <= atom->ntypes; j++)
-      fprintf(fp,"%d %d %g %g %g %g\n",i,j,epsilon[i][j],sigma[i][j],
-              lambda[i][j],cut[i][j]);
-}
-
-/* ---------------------------------------------------------------------- */
-
-double PairLJCutSoft::single(int i, int j, int itype, int jtype, double rsq,
-                         double factor_coul, double factor_lj,
-                         double &fforce)
-{
-  double forcelj,philj;
-  double r4sig6, denlj;
-
-  if (rsq < cutsq[itype][jtype]) {
-    r4sig6 = rsq*rsq / lj2[itype][jtype];
-    denlj = lj3[itype][jtype] + rsq*r4sig6;
-    forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-      (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-  } else forcelj = 0.0;
-  fforce = factor_lj*forcelj;
-
-  if (rsq < cutsq[itype][jtype]) {
-    philj = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
-      (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
-  } else philj = 0.0;
-
-  return factor_lj*philj;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void *PairLJCutSoft::extract(const char *str, int &dim)
-{
-  dim = 2;
-  if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
-  if (strcmp(str,"sigma") == 0) return (void *) sigma;
-  if (strcmp(str,"lambda") == 0) return (void *) lambda;
-  return NULL;
-}
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Paul Crozier (SNL)
+   Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "pair_lj_cut_soft.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "integrate.h"
+#include "respa.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+/* ---------------------------------------------------------------------- */
+
+PairLJCutSoft::PairLJCutSoft(LAMMPS *lmp) : Pair(lmp)
+{
+  respa_enable = 1;
+  writedata = 1;
+  allocated = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairLJCutSoft::~PairLJCutSoft()
+{
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut);
+    memory->destroy(epsilon);
+    memory->destroy(sigma);
+    memory->destroy(lambda);
+    memory->destroy(lj1);
+    memory->destroy(lj2);
+    memory->destroy(lj3);
+    memory->destroy(offset);
+    allocated=0;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJCutSoft::compute(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
+  double rsq,forcelj,factor_lj;
+  double denlj, r4sig6;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+
+        r4sig6 = rsq*rsq / lj2[itype][jtype];
+        denlj = lj3[itype][jtype] + rsq*r4sig6;
+        forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+          (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+
+        fpair = factor_lj*forcelj;
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+
+        if (eflag) {
+          evdwl = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
+            (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
+          evdwl *= factor_lj;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,0.0,fpair,delx,dely,delz);
+      }
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJCutSoft::compute_inner()
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,fpair;
+  double rsq,forcelj,factor_lj,rsw;
+  double denlj, r4sig6;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+
+  inum = listinner->inum;
+  ilist = listinner->ilist;
+  numneigh = listinner->numneigh;
+  firstneigh = listinner->firstneigh;
+
+  double cut_out_on = cut_respa[0];
+  double cut_out_off = cut_respa[1];
+
+  double cut_out_diff = cut_out_off - cut_out_on;
+  double cut_out_on_sq = cut_out_on*cut_out_on;
+  double cut_out_off_sq = cut_out_off*cut_out_off;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+
+      if (rsq < cut_out_off_sq) {
+        jtype = type[j];
+
+        r4sig6 = rsq*rsq / lj2[itype][jtype];
+        denlj = lj3[itype][jtype] + rsq*r4sig6;
+        forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+          (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+
+        fpair = factor_lj*forcelj;
+
+        if (rsq > cut_out_on_sq) {
+          rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
+          fpair *= 1.0 - rsw*rsw*(3.0 - 2.0*rsw);
+        }
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJCutSoft::compute_middle()
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,fpair;
+  double rsq,forcelj,factor_lj,rsw;
+  double denlj, r4sig6;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+
+  inum = listmiddle->inum;
+  ilist = listmiddle->ilist;
+  numneigh = listmiddle->numneigh;
+  firstneigh = listmiddle->firstneigh;
+
+  double cut_in_off = cut_respa[0];
+  double cut_in_on = cut_respa[1];
+  double cut_out_on = cut_respa[2];
+  double cut_out_off = cut_respa[3];
+
+  double cut_in_diff = cut_in_on - cut_in_off;
+  double cut_out_diff = cut_out_off - cut_out_on;
+  double cut_in_off_sq = cut_in_off*cut_in_off;
+  double cut_in_on_sq = cut_in_on*cut_in_on;
+  double cut_out_on_sq = cut_out_on*cut_out_on;
+  double cut_out_off_sq = cut_out_off*cut_out_off;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+
+      if (rsq < cut_out_off_sq && rsq > cut_in_off_sq) {
+        jtype = type[j];
+
+        r4sig6 = rsq*rsq / lj2[itype][jtype];
+        denlj = lj3[itype][jtype] + rsq*r4sig6;
+        forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+          (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+
+        fpair = factor_lj*forcelj;
+
+        if (rsq < cut_in_on_sq) {
+          rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
+          fpair *= rsw*rsw*(3.0 - 2.0*rsw);
+        }
+        if (rsq > cut_out_on_sq) {
+          rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
+          fpair *= 1.0 + rsw*rsw*(2.0*rsw - 3.0);
+        }
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJCutSoft::compute_outer(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
+  double rsq,forcelj,factor_lj,rsw;
+  double denlj, r4sig6;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+
+  inum = listouter->inum;
+  ilist = listouter->ilist;
+  numneigh = listouter->numneigh;
+  firstneigh = listouter->firstneigh;
+
+  double cut_in_off = cut_respa[2];
+  double cut_in_on = cut_respa[3];
+
+  double cut_in_diff = cut_in_on - cut_in_off;
+  double cut_in_off_sq = cut_in_off*cut_in_off;
+  double cut_in_on_sq = cut_in_on*cut_in_on;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+        if (rsq > cut_in_off_sq) {
+
+          r4sig6 = rsq*rsq / lj2[itype][jtype];
+          denlj = lj3[itype][jtype] + rsq*r4sig6;
+          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+            (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+
+          fpair = factor_lj*forcelj;
+
+          if (rsq < cut_in_on_sq) {
+            rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
+            fpair *= rsw*rsw*(3.0 - 2.0*rsw);
+          }
+
+          f[i][0] += delx*fpair;
+          f[i][1] += dely*fpair;
+          f[i][2] += delz*fpair;
+          if (newton_pair || j < nlocal) {
+            f[j][0] -= delx*fpair;
+            f[j][1] -= dely*fpair;
+            f[j][2] -= delz*fpair;
+          }
+        }
+
+        if (eflag) {
+          evdwl = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
+            (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
+          evdwl *= factor_lj;
+        }
+
+        if (vflag) {
+          if (rsq <= cut_in_off_sq) {
+            r4sig6 = rsq*rsq / lj2[itype][jtype];
+            denlj = lj3[itype][jtype] + rsq*r4sig6;
+            forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+              (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+            fpair = factor_lj*forcelj;
+          } else if (rsq < cut_in_on_sq)
+            fpair = factor_lj*forcelj;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,0.0,fpair,delx,dely,delz);
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairLJCutSoft::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+
+  memory->create(cut,n+1,n+1,"pair:cut");
+  memory->create(epsilon,n+1,n+1,"pair:epsilon");
+  memory->create(sigma,n+1,n+1,"pair:sigma");
+  memory->create(lambda,n+1,n+1,"pair:lambda");
+  memory->create(lj1,n+1,n+1,"pair:lj1");
+  memory->create(lj2,n+1,n+1,"pair:lj2");
+  memory->create(lj3,n+1,n+1,"pair:lj3");
+  memory->create(offset,n+1,n+1,"pair:offset");
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairLJCutSoft::settings(int narg, char **arg)
+{
+  if (narg != 3) error->all(FLERR,"Illegal pair_style command");
+
+  nlambda = force->numeric(FLERR,arg[0]);
+  alphalj = force->numeric(FLERR,arg[1]);
+
+  cut_global = force->numeric(FLERR,arg[2]);
+
+  // reset cutoffs that have been explicitly set
+
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++)
+      for (j = i+1; j <= atom->ntypes; j++)
+        if (setflag[i][j]) cut[i][j] = cut_global;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairLJCutSoft::coeff(int narg, char **arg)
+{
+  if (narg < 5 || narg > 6)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi;
+  force->bounds(arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(arg[1],atom->ntypes,jlo,jhi);
+
+  double epsilon_one = force->numeric(FLERR,arg[2]);
+  double sigma_one = force->numeric(FLERR,arg[3]);
+  double lambda_one = force->numeric(FLERR,arg[4]);
+
+  double cut_one = cut_global;
+  if (narg == 6) cut_one = force->numeric(FLERR,arg[5]);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+      epsilon[i][j] = epsilon_one;
+      sigma[i][j] = sigma_one;
+      lambda[i][j] = lambda_one;
+      cut[i][j] = cut_one;
+      setflag[i][j] = 1;
+      count++;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairLJCutSoft::init_style()
+{
+  // request regular or rRESPA neighbor lists
+
+  int irequest;
+
+  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+
+    if (respa == 0) irequest = neighbor->request(this,instance_me);
+    else if (respa == 1) {
+      irequest = neighbor->request(this,instance_me);
+      neighbor->requests[irequest]->id = 1;
+      neighbor->requests[irequest]->half = 0;
+      neighbor->requests[irequest]->respainner = 1;
+      irequest = neighbor->request(this,instance_me);
+      neighbor->requests[irequest]->id = 3;
+      neighbor->requests[irequest]->half = 0;
+      neighbor->requests[irequest]->respaouter = 1;
+    } else {
+      irequest = neighbor->request(this,instance_me);
+      neighbor->requests[irequest]->id = 1;
+      neighbor->requests[irequest]->half = 0;
+      neighbor->requests[irequest]->respainner = 1;
+      irequest = neighbor->request(this,instance_me);
+      neighbor->requests[irequest]->id = 2;
+      neighbor->requests[irequest]->half = 0;
+      neighbor->requests[irequest]->respamiddle = 1;
+      irequest = neighbor->request(this,instance_me);
+      neighbor->requests[irequest]->id = 3;
+      neighbor->requests[irequest]->half = 0;
+      neighbor->requests[irequest]->respaouter = 1;
+    }
+
+  } else irequest = neighbor->request(this,instance_me);
+
+  // set rRESPA cutoffs
+
+  if (strstr(update->integrate_style,"respa") &&
+      ((Respa *) update->integrate)->level_inner >= 0)
+    cut_respa = ((Respa *) update->integrate)->cutoff;
+  else cut_respa = NULL;
+
+}
+
+/* ----------------------------------------------------------------------
+   neighbor callback to inform pair style of neighbor list to use
+   regular or rRESPA
+------------------------------------------------------------------------- */
+
+void PairLJCutSoft::init_list(int id, NeighList *ptr)
+{
+  if (id == 0) list = ptr;
+  else if (id == 1) listinner = ptr;
+  else if (id == 2) listmiddle = ptr;
+  else if (id == 3) listouter = ptr;
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairLJCutSoft::init_one(int i, int j)
+{
+  if (setflag[i][j] == 0) {
+    epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j],
+                               sigma[i][i],sigma[j][j]);
+    sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
+    cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
+  }
+
+  lj1[i][j] = pow(lambda[i][j], nlambda);
+  lj2[i][j] = pow(sigma[i][j], 6.0);
+  lj3[i][j] = alphalj * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]);
+
+  if (offset_flag) {
+    double denlj = lj3[i][j] + pow(cut[i][j] / sigma[i][j], 6.0);
+    offset[i][j] = lj1[i][j] * 4.0 * epsilon[i][j] * (1.0/(denlj*denlj) - 1.0/denlj);
+  } else offset[i][j] = 0.0;
+
+  epsilon[j][i] = epsilon[i][j];
+  sigma[j][i] = sigma[i][j];
+  lambda[j][i] = lambda[i][j];
+  lj1[j][i] = lj1[i][j];
+  lj2[j][i] = lj2[i][j];
+  lj3[j][i] = lj3[i][j];
+  offset[j][i] = offset[i][j];
+
+  // check interior rRESPA cutoff
+
+  if (cut_respa && cut[i][j] < cut_respa[3])
+    error->all(FLERR,"Pair cutoff < Respa interior cutoff");
+
+  // compute I,J contribution to long-range tail correction
+  // count total # of atoms of type I and J via Allreduce
+
+  if (tail_flag) {
+    int *type = atom->type;
+    int nlocal = atom->nlocal;
+
+    double count[2],all[2];
+    count[0] = count[1] = 0.0;
+    for (int k = 0; k < nlocal; k++) {
+      if (type[k] == i) count[0] += 1.0;
+      if (type[k] == j) count[1] += 1.0;
+    }
+    MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world);
+
+    double sig2 = sigma[i][j]*sigma[i][j];
+    double sig6 = sig2*sig2*sig2;
+    double rc3 = cut[i][j]*cut[i][j]*cut[i][j];
+    double rc6 = rc3*rc3;
+    double rc9 = rc3*rc6;
+    etail_ij = 8.0*MY_PI*all[0]*all[1]* lj1[i][j] * epsilon[i][j] *
+      sig6 * (sig6 - 3.0*rc6) / (9.0*rc9);
+    ptail_ij = 16.0*MY_PI*all[0]*all[1]* lj1[i][j] * epsilon[i][j] *
+      sig6 * (2.0*sig6 - 3.0*rc6) / (9.0*rc9);
+  }
+
+  return cut[i][j];
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJCutSoft::write_restart(FILE *fp)
+{
+  write_restart_settings(fp);
+
+  int i,j;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      fwrite(&setflag[i][j],sizeof(int),1,fp);
+      if (setflag[i][j]) {
+        fwrite(&epsilon[i][j],sizeof(double),1,fp);
+        fwrite(&sigma[i][j],sizeof(double),1,fp);
+        fwrite(&lambda[i][j],sizeof(double),1,fp);
+        fwrite(&cut[i][j],sizeof(double),1,fp);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairLJCutSoft::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+  allocate();
+
+  int i,j;
+  int me = comm->me;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+      if (setflag[i][j]) {
+        if (me == 0) {
+          fread(&epsilon[i][j],sizeof(double),1,fp);
+          fread(&sigma[i][j],sizeof(double),1,fp);
+          fread(&lambda[i][j],sizeof(double),1,fp);
+          fread(&cut[i][j],sizeof(double),1,fp);
+        }
+        MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&lambda[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJCutSoft::write_restart_settings(FILE *fp)
+{
+  fwrite(&nlambda,sizeof(double),1,fp);
+  fwrite(&alphalj,sizeof(double),1,fp);
+
+  fwrite(&cut_global,sizeof(double),1,fp);
+  fwrite(&offset_flag,sizeof(int),1,fp);
+  fwrite(&mix_flag,sizeof(int),1,fp);
+  fwrite(&tail_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairLJCutSoft::read_restart_settings(FILE *fp)
+{
+  int me = comm->me;
+  if (me == 0) {
+    fread(&nlambda,sizeof(double),1,fp);
+    fread(&alphalj,sizeof(double),1,fp);
+
+    fread(&cut_global,sizeof(double),1,fp);
+    fread(&offset_flag,sizeof(int),1,fp);
+    fread(&mix_flag,sizeof(int),1,fp);
+    fread(&tail_flag,sizeof(int),1,fp);
+  }
+  MPI_Bcast(&nlambda,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&alphalj,1,MPI_DOUBLE,0,world);
+
+  MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairLJCutSoft::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    fprintf(fp,"%d %g %g %g\n",i,epsilon[i][i],sigma[i][i],lambda[i][i]);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairLJCutSoft::write_data_all(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    for (int j = i; j <= atom->ntypes; j++)
+      fprintf(fp,"%d %d %g %g %g %g\n",i,j,epsilon[i][j],sigma[i][j],
+              lambda[i][j],cut[i][j]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairLJCutSoft::single(int i, int j, int itype, int jtype, double rsq,
+                         double factor_coul, double factor_lj,
+                         double &fforce)
+{
+  double forcelj,philj;
+  double r4sig6, denlj;
+
+  if (rsq < cutsq[itype][jtype]) {
+    r4sig6 = rsq*rsq / lj2[itype][jtype];
+    denlj = lj3[itype][jtype] + rsq*r4sig6;
+    forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+      (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+  } else forcelj = 0.0;
+  fforce = factor_lj*forcelj;
+
+  if (rsq < cutsq[itype][jtype]) {
+    philj = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
+      (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
+  } else philj = 0.0;
+
+  return factor_lj*philj;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *PairLJCutSoft::extract(const char *str, int &dim)
+{
+  dim = 2;
+  if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
+  if (strcmp(str,"sigma") == 0) return (void *) sigma;
+  if (strcmp(str,"lambda") == 0) return (void *) lambda;
+  return NULL;
+}
-- 
GitLab


From f0297dc779078ef9a6a4c3ce3a012facc673ae08 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 30 Jan 2015 22:25:16 +0000
Subject: [PATCH 163/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13013
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/create_box.html | 39 +++++++++++++++++++++++++--------------
 doc/create_box.txt  | 39 +++++++++++++++++++++++++--------------
 doc/read_data.html  | 43 +++++++++++++++++++++++++++----------------
 doc/read_data.txt   | 43 +++++++++++++++++++++++++++----------------
 4 files changed, 104 insertions(+), 60 deletions(-)

diff --git a/doc/create_box.html b/doc/create_box.html
index c7bfde29bd..a6314095c4 100644
--- a/doc/create_box.html
+++ b/doc/create_box.html
@@ -68,30 +68,41 @@ positive or negative values and are called "tilt factors" because they
 are the amount of displacement applied to faces of an originally
 orthogonal box to transform it into the parallelipiped.
 </P>
-<P>A <I>prism</I> region used with the create_box command must have tilt
-factors (xy,xz,yz) that do not skew the box more than half the
-distance of the parallel box length.  For example, if xlo = 2 and xhi
-= 12, then the x box length is 10 and the xy tilt factor must be
+<P>By default, a <I>prism</I> region used with the create_box command must
+have tilt factors (xy,xz,yz) that do not skew the box more than half
+the distance of the parallel box length.  For example, if xlo = 2 and
+xhi = 12, then the x box length is 10 and the xy tilt factor must be
 between -5 and 5.  Similarly, both xz and yz must be between
 -(xhi-xlo)/2 and +(yhi-ylo)/2.  Note that this is not a limitation,
 since if the maximum tilt factor is 5 (as in this example), then
 configurations with tilt = ..., -15, -5, 5, 15, 25, ... are all
-geometrically equivalent.
+geometrically equivalent.  If you wish to define a box with tilt
+factors that exceed these limits, you can use the <A HREF = "box.html">box tilt</A>
+command, with a setting of <I>large</I>; a setting of <I>small</I> is the
+default.
 </P>
 <P>See <A HREF = "Section_howto.html#howto_12">Section_howto 12</A> of the doc pages
 for a geometric description of triclinic boxes, as defined by LAMMPS,
 and how to transform these parameters to and from other commonly used
 triclinic representations.
 </P>
-<P>When a prism region is used, the simulation domain must be periodic in
-any dimensions with a non-zero tilt factor, as defined by the
-<A HREF = "boundary.html">boundary</A> command.  I.e. if the xy tilt factor is
-non-zero, then both the x and y dimensions must be periodic.
-Similarly, x and z must be periodic if xz is non-zero and y and z must
-be periodic if yz is non-zero.  Also note that if your simulation will
-tilt the box, e.g. via the <A HREF = "fix_deform.html">fix deform</A> command, the
-simulation box must be defined as triclinic, even if the tilt factors
-are initially 0.0.
+<P>When a prism region is used, the simulation domain should normally be
+periodic in the dimension that the tilt is applied to, which is given
+by the second dimension of the tilt factor (e.g. y for xy tilt).  This
+is so that pairs of atoms interacting across that boundary will have
+one of them shifted by the tilt factor.  Periodicity is set by the
+<A HREF = "boundary.html">boundary</A> command.  For example, if the xy tilt factor
+is non-zero, then the y dimension should be periodic.  Similarly, the
+z dimension should be periodic if xz or yz is non-zero.  LAMMPS does
+not require this periodicity, but you may lose atoms if this is not
+the case.
+</P>
+<P>Also note that if your simulation will tilt the box, e.g. via the <A HREF = "fix_deform.html">fix
+deform</A> command, the simulation box must be setup to
+be triclinic, even if the tilt factors are initially 0.0.  You can
+also change an orthogonal box to a triclinic box or vice versa by
+using the <A HREF = "change_box.html">change box</A> command with its <I>ortho</I> and
+<I>triclinic</I> options.
 </P>
 <P>IMPORTANT NOTE: If the system is non-periodic (in a dimension), then
 you should not make the lo/hi box dimensions (as defined in your
diff --git a/doc/create_box.txt b/doc/create_box.txt
index 8d4dbdf906..94e65dae80 100644
--- a/doc/create_box.txt
+++ b/doc/create_box.txt
@@ -60,30 +60,41 @@ positive or negative values and are called "tilt factors" because they
 are the amount of displacement applied to faces of an originally
 orthogonal box to transform it into the parallelipiped.
 
-A {prism} region used with the create_box command must have tilt
-factors (xy,xz,yz) that do not skew the box more than half the
-distance of the parallel box length.  For example, if xlo = 2 and xhi
-= 12, then the x box length is 10 and the xy tilt factor must be
+By default, a {prism} region used with the create_box command must
+have tilt factors (xy,xz,yz) that do not skew the box more than half
+the distance of the parallel box length.  For example, if xlo = 2 and
+xhi = 12, then the x box length is 10 and the xy tilt factor must be
 between -5 and 5.  Similarly, both xz and yz must be between
 -(xhi-xlo)/2 and +(yhi-ylo)/2.  Note that this is not a limitation,
 since if the maximum tilt factor is 5 (as in this example), then
 configurations with tilt = ..., -15, -5, 5, 15, 25, ... are all
-geometrically equivalent.
+geometrically equivalent.  If you wish to define a box with tilt
+factors that exceed these limits, you can use the "box tilt"_box.html
+command, with a setting of {large}; a setting of {small} is the
+default.
 
 See "Section_howto 12"_Section_howto.html#howto_12 of the doc pages
 for a geometric description of triclinic boxes, as defined by LAMMPS,
 and how to transform these parameters to and from other commonly used
 triclinic representations.
 
-When a prism region is used, the simulation domain must be periodic in
-any dimensions with a non-zero tilt factor, as defined by the
-"boundary"_boundary.html command.  I.e. if the xy tilt factor is
-non-zero, then both the x and y dimensions must be periodic.
-Similarly, x and z must be periodic if xz is non-zero and y and z must
-be periodic if yz is non-zero.  Also note that if your simulation will
-tilt the box, e.g. via the "fix deform"_fix_deform.html command, the
-simulation box must be defined as triclinic, even if the tilt factors
-are initially 0.0.
+When a prism region is used, the simulation domain should normally be
+periodic in the dimension that the tilt is applied to, which is given
+by the second dimension of the tilt factor (e.g. y for xy tilt).  This
+is so that pairs of atoms interacting across that boundary will have
+one of them shifted by the tilt factor.  Periodicity is set by the
+"boundary"_boundary.html command.  For example, if the xy tilt factor
+is non-zero, then the y dimension should be periodic.  Similarly, the
+z dimension should be periodic if xz or yz is non-zero.  LAMMPS does
+not require this periodicity, but you may lose atoms if this is not
+the case.
+
+Also note that if your simulation will tilt the box, e.g. via the "fix
+deform"_fix_deform.html command, the simulation box must be setup to
+be triclinic, even if the tilt factors are initially 0.0.  You can
+also change an orthogonal box to a triclinic box or vice versa by
+using the "change box"_change_box.html command with its {ortho} and
+{triclinic} options.
 
 IMPORTANT NOTE: If the system is non-periodic (in a dimension), then
 you should not make the lo/hi box dimensions (as defined in your
diff --git a/doc/read_data.html b/doc/read_data.html
index 7e76424991..c09046448f 100644
--- a/doc/read_data.html
+++ b/doc/read_data.html
@@ -141,29 +141,40 @@ and are called "tilt factors" because they are the amount of
 displacement applied to faces of an originally orthogonal box to
 transform it into the parallelepiped.
 </P>
-<P>The tilt factors (xy,xz,yz) can not skew the box more than half the
-distance of the corresponding parallel box length.  For example, if
-xlo = 2 and xhi = 12, then the x box length is 10 and the xy tilt
-factor must be between -5 and 5.  Similarly, both xz and yz must be
-between -(xhi-xlo)/2 and +(yhi-ylo)/2.  Note that this is not a
-limitation, since if the maximum tilt factor is 5 (as in this
+<P>By default, the tilt factors (xy,xz,yz) can not skew the box more than
+half the distance of the corresponding parallel box length.  For
+example, if xlo = 2 and xhi = 12, then the x box length is 10 and the
+xy tilt factor must be between -5 and 5.  Similarly, both xz and yz
+must be between -(xhi-xlo)/2 and +(yhi-ylo)/2.  Note that this is not
+a limitation, since if the maximum tilt factor is 5 (as in this
 example), then configurations with tilt = ..., -15, -5, 5, 15, 25,
-... are all geometrically equivalent.
+... are all geometrically equivalent.  If you wish to define a box
+with tilt factors that exceed these limits, you can use the <A HREF = "box.html">box
+tilt</A> command, with a setting of <I>large</I>; a setting of
+<I>small</I> is the default.
 </P>
 <P>See <A HREF = "Section_howto.html#howto_12">Section_howto 12</A> of the doc pages
 for a geometric description of triclinic boxes, as defined by LAMMPS,
 and how to transform these parameters to and from other commonly used
 triclinic representations.
 </P>
-<P>When a triclinic system is used, the simulation domain must be
-periodic in any dimensions with a non-zero tilt factor, as defined by
-the <A HREF = "boundary.html">boundary</A> command.  I.e. if the xy tilt factor is
-non-zero, then both the x and y dimensions must be periodic.
-Similarly, x and z must be periodic if xz is non-zero and y and z must
-be periodic if yz is non-zero.  Also note that if your simulation will
-tilt the box, e.g. via the <A HREF = "fix_deform.html">fix deform</A> command, the
-simulation box must be defined as triclinic, even if the tilt factors
-are initially 0.0.
+<P>When a triclinic system is used, the simulation domain should normally
+be periodic in the dimension that the tilt is applied to, which is
+given by the second dimension of the tilt factor (e.g. y for xy tilt).
+This is so that pairs of atoms interacting across that boundary will
+have one of them shifted by the tilt factor.  Periodicity is set by
+the <A HREF = "boundary.html">boundary</A> command.  For example, if the xy tilt
+factor is non-zero, then the y dimension should be periodic.
+Similarly, the z dimension should be periodic if xz or yz is non-zero.
+LAMMPS does not require this periodicity, but you may lose atoms if
+this is not the case.
+</P>
+<P>Also note that if your simulation will tilt the box, e.g. via the <A HREF = "fix_deform.html">fix
+deform</A> command, the simulation box must be setup to
+be triclinic, even if the tilt factors are initially 0.0.  You can
+also change an orthogonal box to a triclinic box or vice versa by
+using the <A HREF = "change_box.html">change box</A> command with its <I>ortho</I> and
+<I>triclinic</I> options.
 </P>
 <P>For 2d simulations, the <I>zlo zhi</I> values should be set to bound the z
 coords for atoms that appear in the file; the default of -0.5 0.5 is
diff --git a/doc/read_data.txt b/doc/read_data.txt
index c5251cb5d1..4877ad61c3 100644
--- a/doc/read_data.txt
+++ b/doc/read_data.txt
@@ -135,29 +135,40 @@ and are called "tilt factors" because they are the amount of
 displacement applied to faces of an originally orthogonal box to
 transform it into the parallelepiped.
 
-The tilt factors (xy,xz,yz) can not skew the box more than half the
-distance of the corresponding parallel box length.  For example, if
-xlo = 2 and xhi = 12, then the x box length is 10 and the xy tilt
-factor must be between -5 and 5.  Similarly, both xz and yz must be
-between -(xhi-xlo)/2 and +(yhi-ylo)/2.  Note that this is not a
-limitation, since if the maximum tilt factor is 5 (as in this
+By default, the tilt factors (xy,xz,yz) can not skew the box more than
+half the distance of the corresponding parallel box length.  For
+example, if xlo = 2 and xhi = 12, then the x box length is 10 and the
+xy tilt factor must be between -5 and 5.  Similarly, both xz and yz
+must be between -(xhi-xlo)/2 and +(yhi-ylo)/2.  Note that this is not
+a limitation, since if the maximum tilt factor is 5 (as in this
 example), then configurations with tilt = ..., -15, -5, 5, 15, 25,
-... are all geometrically equivalent.
+... are all geometrically equivalent.  If you wish to define a box
+with tilt factors that exceed these limits, you can use the "box
+tilt"_box.html command, with a setting of {large}; a setting of
+{small} is the default.
 
 See "Section_howto 12"_Section_howto.html#howto_12 of the doc pages
 for a geometric description of triclinic boxes, as defined by LAMMPS,
 and how to transform these parameters to and from other commonly used
 triclinic representations.
 
-When a triclinic system is used, the simulation domain must be
-periodic in any dimensions with a non-zero tilt factor, as defined by
-the "boundary"_boundary.html command.  I.e. if the xy tilt factor is
-non-zero, then both the x and y dimensions must be periodic.
-Similarly, x and z must be periodic if xz is non-zero and y and z must
-be periodic if yz is non-zero.  Also note that if your simulation will
-tilt the box, e.g. via the "fix deform"_fix_deform.html command, the
-simulation box must be defined as triclinic, even if the tilt factors
-are initially 0.0.
+When a triclinic system is used, the simulation domain should normally
+be periodic in the dimension that the tilt is applied to, which is
+given by the second dimension of the tilt factor (e.g. y for xy tilt).
+This is so that pairs of atoms interacting across that boundary will
+have one of them shifted by the tilt factor.  Periodicity is set by
+the "boundary"_boundary.html command.  For example, if the xy tilt
+factor is non-zero, then the y dimension should be periodic.
+Similarly, the z dimension should be periodic if xz or yz is non-zero.
+LAMMPS does not require this periodicity, but you may lose atoms if
+this is not the case.
+
+Also note that if your simulation will tilt the box, e.g. via the "fix
+deform"_fix_deform.html command, the simulation box must be setup to
+be triclinic, even if the tilt factors are initially 0.0.  You can
+also change an orthogonal box to a triclinic box or vice versa by
+using the "change box"_change_box.html command with its {ortho} and
+{triclinic} options.
 
 For 2d simulations, the {zlo zhi} values should be set to bound the z
 coords for atoms that appear in the file; the default of -0.5 0.5 is
-- 
GitLab


From e1285bf8462ff10ba96a510dc4dd2c55a562facd Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 30 Jan 2015 22:25:44 +0000
Subject: [PATCH 164/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13014
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index da038140eb..1971c0c14b 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "21 Jan 2015"
+#define LAMMPS_VERSION "30 Jan 2015"
-- 
GitLab


From d98318fd763f672ff0dab8bdbbcda04567fd8f4b Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 30 Jan 2015 22:25:47 +0000
Subject: [PATCH 165/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13015
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index 8a90820935..199fcb1675 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="21 Jan 2015 version">
+<META NAME="docnumber" CONTENT="30 Jan 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>21 Jan 2015 version 
+<CENTER><H4>30 Jan 2015 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index 4f3d9b08b8..e251a8be50 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="21 Jan 2015 version">
+<META NAME="docnumber" CONTENT="30 Jan 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-21 Jan 2015 version :c,h4
+30 Jan 2015 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From 5b10a7236b019da57d178be83ce8cf8cd457a3d9 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 2 Feb 2015 16:41:58 +0000
Subject: [PATCH 166/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13017
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-OMP/fix_rigid_nh_omp.cpp    | 21 +++++++++------------
 src/USER-OMP/fix_rigid_omp.cpp       | 21 +++++++++------------
 src/USER-OMP/fix_rigid_small_omp.cpp | 17 +++++++----------
 3 files changed, 25 insertions(+), 34 deletions(-)

diff --git a/src/USER-OMP/fix_rigid_nh_omp.cpp b/src/USER-OMP/fix_rigid_nh_omp.cpp
index 9a86e2de4d..0e347eb128 100644
--- a/src/USER-OMP/fix_rigid_nh_omp.cpp
+++ b/src/USER-OMP/fix_rigid_nh_omp.cpp
@@ -262,7 +262,6 @@ void FixRigidNHOMP::final_integrate()
   double * const * _noalias const x = atom->x;
   const dbl3_t * _noalias const f = (dbl3_t *) atom->f[0];
   const double * const * const torque_one = atom->torque;
-  const imageint * _noalias const image = atom->image;
   const int nlocal = atom->nlocal;
 
   // sum over atoms to get force and torque on rigid body
@@ -281,7 +280,7 @@ void FixRigidNHOMP::final_integrate()
        if (ibody < 0) continue;
 
        double unwrap[3];
-       domain->unmap(x[i],image[i],unwrap);
+       domain->unmap(x[i],xcmimage[i],unwrap);
        const double dx = unwrap[0] - xcm[0][0];
        const double dy = unwrap[1] - xcm[0][1];
        const double dz = unwrap[2] - xcm[0][2];
@@ -324,7 +323,7 @@ void FixRigidNHOMP::final_integrate()
 	 s2 += f[i].z;
 
 	 double unwrap[3];
-	 domain->unmap(x[i],image[i],unwrap);
+	 domain->unmap(x[i],xcmimage[i],unwrap);
 	 const double dx = unwrap[0] - xcm[ibody][0];
 	 const double dy = unwrap[1] - xcm[ibody][1];
 	 const double dz = unwrap[2] - xcm[ibody][2];
@@ -368,7 +367,7 @@ void FixRigidNHOMP::final_integrate()
 	 if ((ibody < 0) || (ibody % nthreads != tid)) continue;
 
 	 double unwrap[3];
-	 domain->unmap(x[i],image[i],unwrap);
+	 domain->unmap(x[i],xcmimage[i],unwrap);
 	 const double dx = unwrap[0] - xcm[ibody][0];
 	 const double dy = unwrap[1] - xcm[ibody][1];
 	 const double dz = unwrap[2] - xcm[ibody][2];
@@ -595,7 +594,6 @@ void FixRigidNHOMP::set_xv_thr()
   const double * _noalias const rmass = atom->rmass;
   const double * _noalias const mass = atom->mass;
   const int * _noalias const type = atom->type;
-  const imageint * _noalias const image = atom->image;
 
   double v0=0.0,v1=0.0,v2=0.0,v3=0.0,v4=0.0,v5=0.0;
 
@@ -622,9 +620,9 @@ void FixRigidNHOMP::set_xv_thr()
     const dbl3_t &vcmi = * ((dbl3_t *) vcm[ibody]);
     const dbl3_t &omegai = * ((dbl3_t *) omega[ibody]);
 
-    const int xbox = (image[i] & IMGMASK) - IMGMAX;
-    const int ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
-    const int zbox = (image[i] >> IMG2BITS) - IMGMAX;
+    const int xbox = (xcmimage[i] & IMGMASK) - IMGMAX;
+    const int ybox = (xcmimage[i] >> IMGBITS & IMGMASK) - IMGMAX;
+    const int zbox = (xcmimage[i] >> IMG2BITS) - IMGMAX;
     const double deltax = xbox*xprd + (TRICLINIC ? ybox*xy + zbox*xz : 0.0);
     const double deltay = ybox*yprd + (TRICLINIC ? zbox*yz : 0.0);
     const double deltaz = zbox*zprd;
@@ -797,7 +795,6 @@ void FixRigidNHOMP::set_v_thr()
   const double * _noalias const rmass = atom->rmass;
   const double * _noalias const mass = atom->mass;
   const int * _noalias const type = atom->type;
-  const imageint * _noalias const image = atom->image;
 
   const double xprd = domain->xprd;
   const double yprd = domain->yprd;
@@ -850,9 +847,9 @@ void FixRigidNHOMP::set_v_thr()
       if (rmass) massone = rmass[i];
       else massone = mass[type[i]];
 
-      const int xbox = (image[i] & IMGMASK) - IMGMAX;
-      const int ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
-      const int zbox = (image[i] >> IMG2BITS) - IMGMAX;
+      const int xbox = (xcmimage[i] & IMGMASK) - IMGMAX;
+      const int ybox = (xcmimage[i] >> IMGBITS & IMGMASK) - IMGMAX;
+      const int zbox = (xcmimage[i] >> IMG2BITS) - IMGMAX;
       const double deltax = xbox*xprd + (TRICLINIC ? ybox*xy + zbox*xz : 0.0);
       const double deltay = ybox*yprd + (TRICLINIC ? zbox*yz : 0.0);
       const double deltaz = zbox*zprd;
diff --git a/src/USER-OMP/fix_rigid_omp.cpp b/src/USER-OMP/fix_rigid_omp.cpp
index f3b16a5ecc..8e069abfbf 100644
--- a/src/USER-OMP/fix_rigid_omp.cpp
+++ b/src/USER-OMP/fix_rigid_omp.cpp
@@ -113,7 +113,6 @@ void FixRigidOMP::final_integrate()
   double * const * _noalias const x = atom->x;
   const dbl3_t * _noalias const f = (dbl3_t *) atom->f[0];
   const double * const * const torque_one = atom->torque;
-  const imageint * _noalias const image = atom->image;
   const int nlocal = atom->nlocal;
 
   // sum over atoms to get force and torque on rigid body
@@ -132,7 +131,7 @@ void FixRigidOMP::final_integrate()
        if (ibody < 0) continue;
 
        double unwrap[3];
-       domain->unmap(x[i],image[i],unwrap);
+       domain->unmap(x[i],xcmimage[i],unwrap);
        const double dx = unwrap[0] - xcm[0][0];
        const double dy = unwrap[1] - xcm[0][1];
        const double dz = unwrap[2] - xcm[0][2];
@@ -175,7 +174,7 @@ void FixRigidOMP::final_integrate()
 	 s2 += f[i].z;
 
 	 double unwrap[3];
-	 domain->unmap(x[i],image[i],unwrap);
+	 domain->unmap(x[i],xcmimage[i],unwrap);
 	 const double dx = unwrap[0] - xcm[ibody][0];
 	 const double dy = unwrap[1] - xcm[ibody][1];
 	 const double dz = unwrap[2] - xcm[ibody][2];
@@ -219,7 +218,7 @@ void FixRigidOMP::final_integrate()
 	 if ((ibody < 0) || (ibody % nthreads != tid)) continue;
 
 	 double unwrap[3];
-	 domain->unmap(x[i],image[i],unwrap);
+	 domain->unmap(x[i],xcmimage[i],unwrap);
 	 const double dx = unwrap[0] - xcm[ibody][0];
 	 const double dy = unwrap[1] - xcm[ibody][1];
 	 const double dz = unwrap[2] - xcm[ibody][2];
@@ -310,7 +309,6 @@ void FixRigidOMP::set_xv_thr()
   const double * _noalias const rmass = atom->rmass;
   const double * _noalias const mass = atom->mass;
   const int * _noalias const type = atom->type;
-  const imageint * _noalias const image = atom->image;
 
   double v0=0.0,v1=0.0,v2=0.0,v3=0.0,v4=0.0,v5=0.0;
 
@@ -337,9 +335,9 @@ void FixRigidOMP::set_xv_thr()
     const dbl3_t &vcmi = * ((dbl3_t *) vcm[ibody]);
     const dbl3_t &omegai = * ((dbl3_t *) omega[ibody]);
 
-    const int xbox = (image[i] & IMGMASK) - IMGMAX;
-    const int ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
-    const int zbox = (image[i] >> IMG2BITS) - IMGMAX;
+    const int xbox = (xcmimage[i] & IMGMASK) - IMGMAX;
+    const int ybox = (xcmimage[i] >> IMGBITS & IMGMASK) - IMGMAX;
+    const int zbox = (xcmimage[i] >> IMG2BITS) - IMGMAX;
     const double deltax = xbox*xprd + (TRICLINIC ? ybox*xy + zbox*xz : 0.0);
     const double deltay = ybox*yprd + (TRICLINIC ? zbox*yz : 0.0);
     const double deltaz = zbox*zprd;
@@ -512,7 +510,6 @@ void FixRigidOMP::set_v_thr()
   const double * _noalias const rmass = atom->rmass;
   const double * _noalias const mass = atom->mass;
   const int * _noalias const type = atom->type;
-  const imageint * _noalias const image = atom->image;
 
   const double xprd = domain->xprd;
   const double yprd = domain->yprd;
@@ -565,9 +562,9 @@ void FixRigidOMP::set_v_thr()
       if (rmass) massone = rmass[i];
       else massone = mass[type[i]];
 
-      const int xbox = (image[i] & IMGMASK) - IMGMAX;
-      const int ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
-      const int zbox = (image[i] >> IMG2BITS) - IMGMAX;
+      const int xbox = (xcmimage[i] & IMGMASK) - IMGMAX;
+      const int ybox = (xcmimage[i] >> IMGBITS & IMGMASK) - IMGMAX;
+      const int zbox = (xcmimage[i] >> IMG2BITS) - IMGMAX;
       const double deltax = xbox*xprd + (TRICLINIC ? ybox*xy + zbox*xz : 0.0);
       const double deltay = ybox*yprd + (TRICLINIC ? zbox*yz : 0.0);
       const double deltaz = zbox*zprd;
diff --git a/src/USER-OMP/fix_rigid_small_omp.cpp b/src/USER-OMP/fix_rigid_small_omp.cpp
index c6b986da2d..e419bc5227 100644
--- a/src/USER-OMP/fix_rigid_small_omp.cpp
+++ b/src/USER-OMP/fix_rigid_small_omp.cpp
@@ -117,7 +117,6 @@ void FixRigidSmallOMP::final_integrate()
   double * const * _noalias const x = atom->x;
   const dbl3_t * _noalias const f = (dbl3_t *) atom->f[0];
   const double * const * const torque_one = atom->torque;
-  const imageint * _noalias const image = atom->image;
   const int nlocal = atom->nlocal;
   const int nthreads=comm->nthreads;
   int i, ibody;
@@ -154,7 +153,7 @@ void FixRigidSmallOMP::final_integrate()
       Body &b = body[ibody];
 
       double unwrap[3];
-      domain->unmap(x[i],image[i],unwrap);
+      domain->unmap(x[i],xcmimage[i],unwrap);
 
       double * _noalias const fcm = b.fcm;
       double * _noalias const xcm = b.xcm;
@@ -263,7 +262,6 @@ void FixRigidSmallOMP::set_xv_thr()
   const double * _noalias const rmass = atom->rmass;
   const double * _noalias const mass = atom->mass;
   const int * _noalias const type = atom->type;
-  const imageint * _noalias const image = atom->image;
 
   double v0=0.0,v1=0.0,v2=0.0,v3=0.0,v4=0.0,v5=0.0;
 
@@ -288,9 +286,9 @@ void FixRigidSmallOMP::set_xv_thr()
 
     Body &b = body[ibody];
 
-    const int xbox = (image[i] & IMGMASK) - IMGMAX;
-    const int ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
-    const int zbox = (image[i] >> IMG2BITS) - IMGMAX;
+    const int xbox = (xcmimage[i] & IMGMASK) - IMGMAX;
+    const int ybox = (xcmimage[i] >> IMGBITS & IMGMASK) - IMGMAX;
+    const int zbox = (xcmimage[i] >> IMG2BITS) - IMGMAX;
     const double deltax = xbox*xprd + (TRICLINIC ? ybox*xy + zbox*xz : 0.0);
     const double deltay = ybox*yprd + (TRICLINIC ? zbox*yz : 0.0);
     const double deltaz = zbox*zprd;
@@ -460,7 +458,6 @@ void FixRigidSmallOMP::set_v_thr()
   const double * _noalias const rmass = atom->rmass;
   const double * _noalias const mass = atom->mass;
   const int * _noalias const type = atom->type;
-  const imageint * _noalias const image = atom->image;
 
   const double xprd = domain->xprd;
   const double yprd = domain->yprd;
@@ -511,9 +508,9 @@ void FixRigidSmallOMP::set_v_thr()
       if (rmass) massone = rmass[i];
       else massone = mass[type[i]];
 
-      const int xbox = (image[i] & IMGMASK) - IMGMAX;
-      const int ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
-      const int zbox = (image[i] >> IMG2BITS) - IMGMAX;
+      const int xbox = (xcmimage[i] & IMGMASK) - IMGMAX;
+      const int ybox = (xcmimage[i] >> IMGBITS & IMGMASK) - IMGMAX;
+      const int zbox = (xcmimage[i] >> IMG2BITS) - IMGMAX;
       const double deltax = xbox*xprd + (TRICLINIC ? ybox*xy + zbox*xz : 0.0);
       const double deltay = ybox*yprd + (TRICLINIC ? zbox*yz : 0.0);
       const double deltaz = zbox*zprd;
-- 
GitLab


From 76c7e6ed7badf5aa60a92a0fc547fb4a5bdc4c83 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 2 Feb 2015 20:53:00 +0000
Subject: [PATCH 167/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13018
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp  | 1028 +++++-----
 src/USER-FEP/pair_lj_cut_coul_long_soft.cpp | 1910 +++++++++----------
 src/USER-FEP/pair_lj_cut_soft.cpp           | 1558 +++++++--------
 3 files changed, 2248 insertions(+), 2248 deletions(-)

diff --git a/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp b/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp
index 054580ed04..e4c3f63b95 100644
--- a/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp
+++ b/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp
@@ -1,514 +1,514 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-/* ----------------------------------------------------------------------
-   Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS)
-------------------------------------------------------------------------- */
-
-#include "math.h"
-#include "stdio.h"
-#include "stdlib.h"
-#include "string.h"
-#include "pair_lj_cut_coul_cut_soft.h"
-#include "atom.h"
-#include "comm.h"
-#include "force.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "math_const.h"
-#include "memory.h"
-#include "error.h"
-
-using namespace LAMMPS_NS;
-using namespace MathConst;
-
-/* ---------------------------------------------------------------------- */
-
-PairLJCutCoulCutSoft::PairLJCutCoulCutSoft(LAMMPS *lmp) : Pair(lmp)
-{
-  writedata = 1;
-}
-
-/* ---------------------------------------------------------------------- */
-
-PairLJCutCoulCutSoft::~PairLJCutCoulCutSoft()
-{
-  if (allocated) {
-    memory->destroy(setflag);
-    memory->destroy(cutsq);
-
-    memory->destroy(cut_lj);
-    memory->destroy(cut_ljsq);
-    memory->destroy(cut_coul);
-    memory->destroy(cut_coulsq);
-    memory->destroy(epsilon);
-    memory->destroy(sigma);
-    memory->destroy(lambda);
-    memory->destroy(lj1);
-    memory->destroy(lj2);
-    memory->destroy(lj3);
-    memory->destroy(lj4);
-    memory->destroy(offset);
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairLJCutCoulCutSoft::compute(int eflag, int vflag)
-{
-  int i,j,ii,jj,inum,jnum,itype,jtype;
-  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
-  double rsq,forcecoul,forcelj,factor_coul,factor_lj;
-  double denc, denlj, r4sig6;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  evdwl = ecoul = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
-
-  double **x = atom->x;
-  double **f = atom->f;
-  double *q = atom->q;
-  int *type = atom->type;
-  int nlocal = atom->nlocal;
-  double *special_coul = force->special_coul;
-  double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
-  double qqrd2e = force->qqrd2e;
-
-  inum = list->inum;
-  ilist = list->ilist;
-  numneigh = list->numneigh;
-  firstneigh = list->firstneigh;
-
-  // loop over neighbors of my atoms
-
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    qtmp = q[i];
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = type[i];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      factor_lj = special_lj[sbmask(j)];
-      factor_coul = special_coul[sbmask(j)];
-      j &= NEIGHMASK;
-
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
-      jtype = type[j];
-
-      if (rsq < cutsq[itype][jtype]) {
-
-        if (rsq < cut_coulsq[itype][jtype]) {
-          denc = sqrt(lj4[itype][jtype] + rsq);
-          forcecoul = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / (denc*denc*denc);
-        } else forcecoul = 0.0;
-        
-        if (rsq < cut_ljsq[itype][jtype]) {
-          r4sig6 = rsq*rsq / lj2[itype][jtype];
-          denlj = lj3[itype][jtype] + rsq*r4sig6;
-          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-            (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-        } else forcelj = 0.0;
-
-        fpair = factor_coul*forcecoul + factor_lj*forcelj;
-
-        f[i][0] += delx*fpair;
-        f[i][1] += dely*fpair;
-        f[i][2] += delz*fpair;
-        if (newton_pair || j < nlocal) {
-          f[j][0] -= delx*fpair;
-          f[j][1] -= dely*fpair;
-          f[j][2] -= delz*fpair;
-        }
-
-        if (eflag) {
-          if (rsq < cut_coulsq[itype][jtype])
-            ecoul = factor_coul * qqrd2e * lj1[itype][jtype] * qtmp*q[j] / denc;
-          else ecoul = 0.0;
-          if (rsq < cut_ljsq[itype][jtype]) {
-            evdwl = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
-              (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
-            evdwl *= factor_lj;
-          } else evdwl = 0.0;
-        }
-
-        if (evflag) ev_tally(i,j,nlocal,newton_pair,
-                             evdwl,ecoul,fpair,delx,dely,delz);
-      }
-    }
-  }
-
-  if (vflag_fdotr) virial_fdotr_compute();
-}
-
-/* ----------------------------------------------------------------------
-   allocate all arrays
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulCutSoft::allocate()
-{
-  allocated = 1;
-  int n = atom->ntypes;
-
-  memory->create(setflag,n+1,n+1,"pair:setflag");
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  memory->create(cutsq,n+1,n+1,"pair:cutsq");
-
-  memory->create(cut_lj,n+1,n+1,"pair:cut_lj");
-  memory->create(cut_ljsq,n+1,n+1,"pair:cut_ljsq");
-  memory->create(cut_coul,n+1,n+1,"pair:cut_coul");
-  memory->create(cut_coulsq,n+1,n+1,"pair:cut_coulsq");
-  memory->create(epsilon,n+1,n+1,"pair:epsilon");
-  memory->create(sigma,n+1,n+1,"pair:sigma");
-  memory->create(lambda,n+1,n+1,"pair:lambda");
-  memory->create(lj1,n+1,n+1,"pair:lj1");
-  memory->create(lj2,n+1,n+1,"pair:lj2");
-  memory->create(lj3,n+1,n+1,"pair:lj3");
-  memory->create(lj4,n+1,n+1,"pair:lj4");
-  memory->create(offset,n+1,n+1,"pair:offset");
-}
-
-/* ----------------------------------------------------------------------
-   global settings
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulCutSoft::settings(int narg, char **arg)
-{
-  if (narg < 4 || narg > 5) error->all(FLERR,"Illegal pair_style command");
-
-  nlambda = force->numeric(FLERR,arg[0]);
-  alphalj = force->numeric(FLERR,arg[1]);
-  alphac  = force->numeric(FLERR,arg[2]);
-
-  cut_lj_global = force->numeric(FLERR,arg[3]);
-  if (narg == 4) cut_coul_global = cut_lj_global;
-  else cut_coul_global = force->numeric(FLERR,arg[4]);
-
-  // reset cutoffs that have been explicitly set
-
-  if (allocated) {
-    int i,j;
-    for (i = 1; i <= atom->ntypes; i++)
-      for (j = i+1; j <= atom->ntypes; j++)
-        if (setflag[i][j]) {
-          cut_lj[i][j] = cut_lj_global;
-          cut_coul[i][j] = cut_coul_global;
-        }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   set coeffs for one or more type pairs
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulCutSoft::coeff(int narg, char **arg)
-{
-  if (narg < 5 || narg > 7) 
-    error->all(FLERR,"Incorrect args for pair coefficients");
-  if (!allocated) allocate();
-
-  int ilo,ihi,jlo,jhi;
-  force->bounds(arg[0],atom->ntypes,ilo,ihi);
-  force->bounds(arg[1],atom->ntypes,jlo,jhi);
-
-  double epsilon_one = force->numeric(FLERR,arg[2]);
-  double sigma_one = force->numeric(FLERR,arg[3]);
-  double lambda_one = force->numeric(FLERR,arg[4]);
-
-  double cut_lj_one = cut_lj_global;
-  double cut_coul_one = cut_coul_global;
-  if (narg >= 6) cut_coul_one = cut_lj_one = force->numeric(FLERR,arg[5]);
-  if (narg == 7) cut_coul_one = force->numeric(FLERR,arg[6]);
-
-  int count = 0;
-  for (int i = ilo; i <= ihi; i++) {
-    for (int j = MAX(jlo,i); j <= jhi; j++) {
-      epsilon[i][j] = epsilon_one;
-      sigma[i][j] = sigma_one;
-      lambda[i][j] = lambda_one;
-      cut_lj[i][j] = cut_lj_one;
-      cut_coul[i][j] = cut_coul_one;
-      setflag[i][j] = 1;
-      count++;
-    }
-  }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
-}
-
-/* ----------------------------------------------------------------------
-   init specific to this pair style
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulCutSoft::init_style()
-{
-  if (!atom->q_flag)
-    error->all(FLERR,"Pair style lj/cut/coul/cut/soft requires atom attribute q");
-
-  neighbor->request(this,instance_me);
-}
-
-/* ----------------------------------------------------------------------
-   init for one type pair i,j and corresponding j,i
-------------------------------------------------------------------------- */
-
-double PairLJCutCoulCutSoft::init_one(int i, int j)
-{
-  if (setflag[i][j] == 0) {
-    epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j],
-                               sigma[i][i],sigma[j][j]);
-    sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
-    if (lambda[i][i] != lambda[j][j])
-      error->all(FLERR,"Pair lj/cut/coul/cut/soft different lambda values in mix");
-    lambda[i][j] = lambda[i][i];
-    cut_lj[i][j] = mix_distance(cut_lj[i][i],cut_lj[j][j]);
-    cut_coul[i][j] = mix_distance(cut_coul[i][i],cut_coul[j][j]);
-  }
-
-  double cut = MAX(cut_lj[i][j],cut_coul[i][j]);
-  cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j];
-  cut_coulsq[i][j] = cut_coul[i][j] * cut_coul[i][j];
-
-  lj1[i][j] = pow(lambda[i][j], nlambda);
-  lj2[i][j] = pow(sigma[i][j], 6.0);
-  lj3[i][j] = alphalj * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]);
-  lj4[i][j] = alphac  * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]);
-
-  if (offset_flag) {
-    double denlj = lj3[i][j] + pow(cut_lj[i][j] / sigma[i][j], 6.0);
-    offset[i][j] = lj1[i][j] * 4.0 * epsilon[i][j] * (1.0/(denlj*denlj) - 1.0/denlj);
-  } else offset[i][j] = 0.0;
-
-  epsilon[j][i] = epsilon[i][j];
-  sigma[j][i] = sigma[i][j];
-  lambda[j][i] = lambda[i][j];
-  cut_ljsq[j][i] = cut_ljsq[i][j];
-  cut_coulsq[j][i] = cut_coulsq[i][j];
-  lj1[j][i] = lj1[i][j];
-  lj2[j][i] = lj2[i][j];
-  lj3[j][i] = lj3[i][j];
-  lj4[j][i] = lj4[i][j];
-  offset[j][i] = offset[i][j];
-
-  // compute I,J contribution to long-range tail correction
-  // count total # of atoms of type I and J via Allreduce
-
-  if (tail_flag) {
-    int *type = atom->type;
-    int nlocal = atom->nlocal;
-
-    double count[2],all[2];
-    count[0] = count[1] = 0.0;
-    for (int k = 0; k < nlocal; k++) {
-      if (type[k] == i) count[0] += 1.0;
-      if (type[k] == j) count[1] += 1.0;
-    }
-    MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world);
-
-    double sig2 = sigma[i][j]*sigma[i][j];
-    double sig6 = sig2*sig2*sig2;
-    double rc3 = cut_lj[i][j]*cut_lj[i][j]*cut_lj[i][j];
-    double rc6 = rc3*rc3;
-    double rc9 = rc3*rc6;
-    etail_ij = 8.0*MY_PI*all[0]*all[1]* lj1[i][j] * epsilon[i][j] *
-      sig6 * (sig6 - 3.0*rc6) / (9.0*rc9);
-    ptail_ij = 16.0*MY_PI*all[0]*all[1]* lj1[i][j] * epsilon[i][j] *
-      sig6 * (2.0*sig6 - 3.0*rc6) / (9.0*rc9);
-  }
-
-  return cut;
-}
-
-/* ----------------------------------------------------------------------
-  proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulCutSoft::write_restart(FILE *fp)
-{
-  write_restart_settings(fp);
-
-  int i,j;
-  for (i = 1; i <= atom->ntypes; i++)
-    for (j = i; j <= atom->ntypes; j++) {
-      fwrite(&setflag[i][j],sizeof(int),1,fp);
-      if (setflag[i][j]) {
-        fwrite(&epsilon[i][j],sizeof(double),1,fp);
-        fwrite(&sigma[i][j],sizeof(double),1,fp);
-        fwrite(&lambda[i][j],sizeof(double),1,fp);
-        fwrite(&cut_lj[i][j],sizeof(double),1,fp);
-        fwrite(&cut_coul[i][j],sizeof(double),1,fp);
-      }
-    }
-}
-
-/* ----------------------------------------------------------------------
-  proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulCutSoft::read_restart(FILE *fp)
-{
-  read_restart_settings(fp);
-  allocate();
-
-  int i,j;
-  int me = comm->me;
-  for (i = 1; i <= atom->ntypes; i++)
-    for (j = i; j <= atom->ntypes; j++) {
-      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
-      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
-      if (setflag[i][j]) {
-        if (me == 0) {
-          fread(&epsilon[i][j],sizeof(double),1,fp);
-          fread(&sigma[i][j],sizeof(double),1,fp);
-          fread(&lambda[i][j],sizeof(double),1,fp);
-          fread(&cut_lj[i][j],sizeof(double),1,fp);
-          fread(&cut_coul[i][j],sizeof(double),1,fp);
-        }
-        MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
-        MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
-        MPI_Bcast(&lambda[i][j],1,MPI_DOUBLE,0,world);
-        MPI_Bcast(&cut_lj[i][j],1,MPI_DOUBLE,0,world);
-        MPI_Bcast(&cut_coul[i][j],1,MPI_DOUBLE,0,world);
-      }
-    }
-}
-
-/* ----------------------------------------------------------------------
-  proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulCutSoft::write_restart_settings(FILE *fp)
-{
-  fwrite(&nlambda,sizeof(double),1,fp);
-  fwrite(&alphalj,sizeof(double),1,fp);
-  fwrite(&alphac,sizeof(double),1,fp);
-
-  fwrite(&cut_lj_global,sizeof(double),1,fp);
-  fwrite(&cut_coul_global,sizeof(double),1,fp);
-  fwrite(&offset_flag,sizeof(int),1,fp);
-  fwrite(&mix_flag,sizeof(int),1,fp);
-  fwrite(&tail_flag,sizeof(int),1,fp);
-}
-
-/* ----------------------------------------------------------------------
-  proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulCutSoft::read_restart_settings(FILE *fp)
-{
-  if (comm->me == 0) {
-    fread(&nlambda,sizeof(double),1,fp);
-    fread(&alphalj,sizeof(double),1,fp);
-    fread(&alphac,sizeof(double),1,fp);
-
-    fread(&cut_lj_global,sizeof(double),1,fp);
-    fread(&cut_coul_global,sizeof(double),1,fp);
-    fread(&offset_flag,sizeof(int),1,fp);
-    fread(&mix_flag,sizeof(int),1,fp);
-    fread(&tail_flag,sizeof(int),1,fp);
-  }
-
-  MPI_Bcast(&nlambda,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&alphalj,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&alphac,1,MPI_DOUBLE,0,world);
-
-  MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&cut_coul_global,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
-  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
-  MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes to data file
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulCutSoft::write_data(FILE *fp)
-{
-  for (int i = 1; i <= atom->ntypes; i++)
-    fprintf(fp,"%d %g %g %g\n",i,epsilon[i][i],sigma[i][i],lambda[i][i]);
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes all pairs to data file
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulCutSoft::write_data_all(FILE *fp)
-{
-  for (int i = 1; i <= atom->ntypes; i++)
-    for (int j = i; j <= atom->ntypes; j++)
-      fprintf(fp,"%d %d %g %g %g %g\n",i,j,epsilon[i][j],sigma[i][j],
-              lambda[i][j],cut_lj[i][j]);
-}
-
-/* ---------------------------------------------------------------------- */
-
-double PairLJCutCoulCutSoft::single(int i, int j, int itype, int jtype,
-                                  double rsq,
-                                  double factor_coul, double factor_lj,
-                                  double &fforce)
-{
-  double forcecoul,forcelj,phicoul,philj;
-  double denc, denlj, r4sig6;
-
-  if (rsq < cut_coulsq[itype][jtype]) {
-    denc = sqrt(lj4[itype][jtype] + rsq);
-    forcecoul = force->qqrd2e * lj1[itype][jtype] * atom->q[i]*atom->q[j] /
-      (denc*denc*denc);
-  } else forcecoul = 0.0;
-  if (rsq < cut_ljsq[itype][jtype]) {
-    r4sig6 = rsq*rsq / lj2[itype][jtype];
-    denlj = lj3[itype][jtype] + rsq*r4sig6;
-    forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-      (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-  } else forcelj = 0.0;
-  fforce = factor_coul*forcecoul + factor_lj*forcelj;
-
-  double eng = 0.0;
-  if (rsq < cut_coulsq[itype][jtype]) {
-    phicoul = force->qqrd2e * lj1[itype][jtype] * atom->q[i]*atom->q[j] / denc;
-    eng += factor_coul*phicoul;
-  }
-  if (rsq < cut_ljsq[itype][jtype]) {
-    philj = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
-      (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
-    eng += factor_lj*philj;
-  }
-
-  return eng;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void *PairLJCutCoulCutSoft::extract(const char *str, int &dim)
-{
-  dim = 0;
-  if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
-  dim = 2;
-  if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
-  if (strcmp(str,"sigma") == 0) return (void *) sigma;
-  if (strcmp(str,"lambda") == 0) return (void *) lambda;
-  return NULL;
-}
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "pair_lj_cut_coul_cut_soft.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+/* ---------------------------------------------------------------------- */
+
+PairLJCutCoulCutSoft::PairLJCutCoulCutSoft(LAMMPS *lmp) : Pair(lmp)
+{
+  writedata = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairLJCutCoulCutSoft::~PairLJCutCoulCutSoft()
+{
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut_lj);
+    memory->destroy(cut_ljsq);
+    memory->destroy(cut_coul);
+    memory->destroy(cut_coulsq);
+    memory->destroy(epsilon);
+    memory->destroy(sigma);
+    memory->destroy(lambda);
+    memory->destroy(lj1);
+    memory->destroy(lj2);
+    memory->destroy(lj3);
+    memory->destroy(lj4);
+    memory->destroy(offset);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJCutCoulCutSoft::compute(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
+  double rsq,forcecoul,forcelj,factor_coul,factor_lj;
+  double denc, denlj, r4sig6;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = ecoul = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  double *q = atom->q;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_coul = force->special_coul;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+  double qqrd2e = force->qqrd2e;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    qtmp = q[i];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      factor_coul = special_coul[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+
+        if (rsq < cut_coulsq[itype][jtype]) {
+          denc = sqrt(lj4[itype][jtype] + rsq);
+          forcecoul = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / (denc*denc*denc);
+        } else forcecoul = 0.0;
+        
+        if (rsq < cut_ljsq[itype][jtype]) {
+          r4sig6 = rsq*rsq / lj2[itype][jtype];
+          denlj = lj3[itype][jtype] + rsq*r4sig6;
+          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+            (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+        } else forcelj = 0.0;
+
+        fpair = factor_coul*forcecoul + factor_lj*forcelj;
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+
+        if (eflag) {
+          if (rsq < cut_coulsq[itype][jtype])
+            ecoul = factor_coul * qqrd2e * lj1[itype][jtype] * qtmp*q[j] / denc;
+          else ecoul = 0.0;
+          if (rsq < cut_ljsq[itype][jtype]) {
+            evdwl = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
+              (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
+            evdwl *= factor_lj;
+          } else evdwl = 0.0;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,ecoul,fpair,delx,dely,delz);
+      }
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulCutSoft::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+
+  memory->create(cut_lj,n+1,n+1,"pair:cut_lj");
+  memory->create(cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  memory->create(cut_coul,n+1,n+1,"pair:cut_coul");
+  memory->create(cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+  memory->create(epsilon,n+1,n+1,"pair:epsilon");
+  memory->create(sigma,n+1,n+1,"pair:sigma");
+  memory->create(lambda,n+1,n+1,"pair:lambda");
+  memory->create(lj1,n+1,n+1,"pair:lj1");
+  memory->create(lj2,n+1,n+1,"pair:lj2");
+  memory->create(lj3,n+1,n+1,"pair:lj3");
+  memory->create(lj4,n+1,n+1,"pair:lj4");
+  memory->create(offset,n+1,n+1,"pair:offset");
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulCutSoft::settings(int narg, char **arg)
+{
+  if (narg < 4 || narg > 5) error->all(FLERR,"Illegal pair_style command");
+
+  nlambda = force->numeric(FLERR,arg[0]);
+  alphalj = force->numeric(FLERR,arg[1]);
+  alphac  = force->numeric(FLERR,arg[2]);
+
+  cut_lj_global = force->numeric(FLERR,arg[3]);
+  if (narg == 4) cut_coul_global = cut_lj_global;
+  else cut_coul_global = force->numeric(FLERR,arg[4]);
+
+  // reset cutoffs that have been explicitly set
+
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++)
+      for (j = i+1; j <= atom->ntypes; j++)
+        if (setflag[i][j]) {
+          cut_lj[i][j] = cut_lj_global;
+          cut_coul[i][j] = cut_coul_global;
+        }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulCutSoft::coeff(int narg, char **arg)
+{
+  if (narg < 5 || narg > 7) 
+    error->all(FLERR,"Incorrect args for pair coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi;
+  force->bounds(arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(arg[1],atom->ntypes,jlo,jhi);
+
+  double epsilon_one = force->numeric(FLERR,arg[2]);
+  double sigma_one = force->numeric(FLERR,arg[3]);
+  double lambda_one = force->numeric(FLERR,arg[4]);
+
+  double cut_lj_one = cut_lj_global;
+  double cut_coul_one = cut_coul_global;
+  if (narg >= 6) cut_coul_one = cut_lj_one = force->numeric(FLERR,arg[5]);
+  if (narg == 7) cut_coul_one = force->numeric(FLERR,arg[6]);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+      epsilon[i][j] = epsilon_one;
+      sigma[i][j] = sigma_one;
+      lambda[i][j] = lambda_one;
+      cut_lj[i][j] = cut_lj_one;
+      cut_coul[i][j] = cut_coul_one;
+      setflag[i][j] = 1;
+      count++;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulCutSoft::init_style()
+{
+  if (!atom->q_flag)
+    error->all(FLERR,"Pair style lj/cut/coul/cut/soft requires atom attribute q");
+
+  neighbor->request(this,instance_me);
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairLJCutCoulCutSoft::init_one(int i, int j)
+{
+  if (setflag[i][j] == 0) {
+    epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j],
+                               sigma[i][i],sigma[j][j]);
+    sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
+    if (lambda[i][i] != lambda[j][j])
+      error->all(FLERR,"Pair lj/cut/coul/cut/soft different lambda values in mix");
+    lambda[i][j] = lambda[i][i];
+    cut_lj[i][j] = mix_distance(cut_lj[i][i],cut_lj[j][j]);
+    cut_coul[i][j] = mix_distance(cut_coul[i][i],cut_coul[j][j]);
+  }
+
+  double cut = MAX(cut_lj[i][j],cut_coul[i][j]);
+  cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j];
+  cut_coulsq[i][j] = cut_coul[i][j] * cut_coul[i][j];
+
+  lj1[i][j] = pow(lambda[i][j], nlambda);
+  lj2[i][j] = pow(sigma[i][j], 6.0);
+  lj3[i][j] = alphalj * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]);
+  lj4[i][j] = alphac  * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]);
+
+  if (offset_flag) {
+    double denlj = lj3[i][j] + pow(cut_lj[i][j] / sigma[i][j], 6.0);
+    offset[i][j] = lj1[i][j] * 4.0 * epsilon[i][j] * (1.0/(denlj*denlj) - 1.0/denlj);
+  } else offset[i][j] = 0.0;
+
+  epsilon[j][i] = epsilon[i][j];
+  sigma[j][i] = sigma[i][j];
+  lambda[j][i] = lambda[i][j];
+  cut_ljsq[j][i] = cut_ljsq[i][j];
+  cut_coulsq[j][i] = cut_coulsq[i][j];
+  lj1[j][i] = lj1[i][j];
+  lj2[j][i] = lj2[i][j];
+  lj3[j][i] = lj3[i][j];
+  lj4[j][i] = lj4[i][j];
+  offset[j][i] = offset[i][j];
+
+  // compute I,J contribution to long-range tail correction
+  // count total # of atoms of type I and J via Allreduce
+
+  if (tail_flag) {
+    int *type = atom->type;
+    int nlocal = atom->nlocal;
+
+    double count[2],all[2];
+    count[0] = count[1] = 0.0;
+    for (int k = 0; k < nlocal; k++) {
+      if (type[k] == i) count[0] += 1.0;
+      if (type[k] == j) count[1] += 1.0;
+    }
+    MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world);
+
+    double sig2 = sigma[i][j]*sigma[i][j];
+    double sig6 = sig2*sig2*sig2;
+    double rc3 = cut_lj[i][j]*cut_lj[i][j]*cut_lj[i][j];
+    double rc6 = rc3*rc3;
+    double rc9 = rc3*rc6;
+    etail_ij = 8.0*MY_PI*all[0]*all[1]* lj1[i][j] * epsilon[i][j] *
+      sig6 * (sig6 - 3.0*rc6) / (9.0*rc9);
+    ptail_ij = 16.0*MY_PI*all[0]*all[1]* lj1[i][j] * epsilon[i][j] *
+      sig6 * (2.0*sig6 - 3.0*rc6) / (9.0*rc9);
+  }
+
+  return cut;
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulCutSoft::write_restart(FILE *fp)
+{
+  write_restart_settings(fp);
+
+  int i,j;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      fwrite(&setflag[i][j],sizeof(int),1,fp);
+      if (setflag[i][j]) {
+        fwrite(&epsilon[i][j],sizeof(double),1,fp);
+        fwrite(&sigma[i][j],sizeof(double),1,fp);
+        fwrite(&lambda[i][j],sizeof(double),1,fp);
+        fwrite(&cut_lj[i][j],sizeof(double),1,fp);
+        fwrite(&cut_coul[i][j],sizeof(double),1,fp);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulCutSoft::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+  allocate();
+
+  int i,j;
+  int me = comm->me;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+      if (setflag[i][j]) {
+        if (me == 0) {
+          fread(&epsilon[i][j],sizeof(double),1,fp);
+          fread(&sigma[i][j],sizeof(double),1,fp);
+          fread(&lambda[i][j],sizeof(double),1,fp);
+          fread(&cut_lj[i][j],sizeof(double),1,fp);
+          fread(&cut_coul[i][j],sizeof(double),1,fp);
+        }
+        MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&lambda[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut_lj[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut_coul[i][j],1,MPI_DOUBLE,0,world);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulCutSoft::write_restart_settings(FILE *fp)
+{
+  fwrite(&nlambda,sizeof(double),1,fp);
+  fwrite(&alphalj,sizeof(double),1,fp);
+  fwrite(&alphac,sizeof(double),1,fp);
+
+  fwrite(&cut_lj_global,sizeof(double),1,fp);
+  fwrite(&cut_coul_global,sizeof(double),1,fp);
+  fwrite(&offset_flag,sizeof(int),1,fp);
+  fwrite(&mix_flag,sizeof(int),1,fp);
+  fwrite(&tail_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulCutSoft::read_restart_settings(FILE *fp)
+{
+  if (comm->me == 0) {
+    fread(&nlambda,sizeof(double),1,fp);
+    fread(&alphalj,sizeof(double),1,fp);
+    fread(&alphac,sizeof(double),1,fp);
+
+    fread(&cut_lj_global,sizeof(double),1,fp);
+    fread(&cut_coul_global,sizeof(double),1,fp);
+    fread(&offset_flag,sizeof(int),1,fp);
+    fread(&mix_flag,sizeof(int),1,fp);
+    fread(&tail_flag,sizeof(int),1,fp);
+  }
+
+  MPI_Bcast(&nlambda,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&alphalj,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&alphac,1,MPI_DOUBLE,0,world);
+
+  MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&cut_coul_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulCutSoft::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    fprintf(fp,"%d %g %g %g\n",i,epsilon[i][i],sigma[i][i],lambda[i][i]);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulCutSoft::write_data_all(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    for (int j = i; j <= atom->ntypes; j++)
+      fprintf(fp,"%d %d %g %g %g %g\n",i,j,epsilon[i][j],sigma[i][j],
+              lambda[i][j],cut_lj[i][j]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairLJCutCoulCutSoft::single(int i, int j, int itype, int jtype,
+                                  double rsq,
+                                  double factor_coul, double factor_lj,
+                                  double &fforce)
+{
+  double forcecoul,forcelj,phicoul,philj;
+  double denc, denlj, r4sig6;
+
+  if (rsq < cut_coulsq[itype][jtype]) {
+    denc = sqrt(lj4[itype][jtype] + rsq);
+    forcecoul = force->qqrd2e * lj1[itype][jtype] * atom->q[i]*atom->q[j] /
+      (denc*denc*denc);
+  } else forcecoul = 0.0;
+  if (rsq < cut_ljsq[itype][jtype]) {
+    r4sig6 = rsq*rsq / lj2[itype][jtype];
+    denlj = lj3[itype][jtype] + rsq*r4sig6;
+    forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+      (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+  } else forcelj = 0.0;
+  fforce = factor_coul*forcecoul + factor_lj*forcelj;
+
+  double eng = 0.0;
+  if (rsq < cut_coulsq[itype][jtype]) {
+    phicoul = force->qqrd2e * lj1[itype][jtype] * atom->q[i]*atom->q[j] / denc;
+    eng += factor_coul*phicoul;
+  }
+  if (rsq < cut_ljsq[itype][jtype]) {
+    philj = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
+      (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
+    eng += factor_lj*philj;
+  }
+
+  return eng;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *PairLJCutCoulCutSoft::extract(const char *str, int &dim)
+{
+  dim = 0;
+  if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
+  dim = 2;
+  if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
+  if (strcmp(str,"sigma") == 0) return (void *) sigma;
+  if (strcmp(str,"lambda") == 0) return (void *) lambda;
+  return NULL;
+}
diff --git a/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp b/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp
index 570e55b501..a9f3e1d683 100644
--- a/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp
+++ b/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp
@@ -1,955 +1,955 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-/* ----------------------------------------------------------------------
-   Contributing author: Paul Crozier (SNL)
-   Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS)
-------------------------------------------------------------------------- */
-
-#include "math.h"
-#include "stdio.h"
-#include "stdlib.h"
-#include "string.h"
-#include "pair_lj_cut_coul_long_soft.h"
-#include "atom.h"
-#include "comm.h"
-#include "force.h"
-#include "kspace.h"
-#include "update.h"
-#include "integrate.h"
-#include "respa.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
-#include "math_const.h"
-#include "memory.h"
-#include "error.h"
-
-using namespace LAMMPS_NS;
-using namespace MathConst;
-
-#define EWALD_F   1.12837917
-#define EWALD_P   0.3275911
-#define A1        0.254829592
-#define A2       -0.284496736
-#define A3        1.421413741
-#define A4       -1.453152027
-#define A5        1.061405429
-
-/* ---------------------------------------------------------------------- */
-
-PairLJCutCoulLongSoft::PairLJCutCoulLongSoft(LAMMPS *lmp) : Pair(lmp)
-{
-  ewaldflag = pppmflag = 1;
-  respa_enable = 1;
-  writedata = 1;
-  qdist = 0.0;
-}
-
-/* ---------------------------------------------------------------------- */
-
-PairLJCutCoulLongSoft::~PairLJCutCoulLongSoft()
-{
-  if (allocated) {
-    memory->destroy(setflag);
-    memory->destroy(cutsq);
-
-    memory->destroy(cut_lj);
-    memory->destroy(cut_ljsq);
-    memory->destroy(epsilon);
-    memory->destroy(sigma);
-    memory->destroy(lambda);
-    memory->destroy(lj1);
-    memory->destroy(lj2);
-    memory->destroy(lj3);
-    memory->destroy(lj4);
-    memory->destroy(offset);
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::compute(int eflag, int vflag)
-{
-  int i,ii,j,jj,inum,jnum,itype,jtype;
-  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
-  double r,rsq,forcecoul,forcelj,factor_coul,factor_lj;
-  double grij,expm2,prefactor,t,erfc;
-  double denc, denlj, r4sig6;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  evdwl = ecoul = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
-
-  double **x = atom->x;
-  double **f = atom->f;
-  double *q = atom->q;
-  int *type = atom->type;
-  int nlocal = atom->nlocal;
-  double *special_coul = force->special_coul;
-  double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
-  double qqrd2e = force->qqrd2e;
-
-  inum = list->inum;
-  ilist = list->ilist;
-  numneigh = list->numneigh;
-  firstneigh = list->firstneigh;
-
-  // loop over neighbors of my atoms
-
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    qtmp = q[i];
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = type[i];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      factor_lj = special_lj[sbmask(j)];
-      factor_coul = special_coul[sbmask(j)];
-      j &= NEIGHMASK;
-
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
-      jtype = type[j];
-
-      if (rsq < cutsq[itype][jtype]) {
-
-        if (rsq < cut_coulsq) {
-          r = sqrt(rsq);
-          grij = g_ewald * r;
-          expm2 = exp(-grij*grij);
-          t = 1.0 / (1.0 + EWALD_P*grij);
-          erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
-          
-          denc = sqrt(lj4[itype][jtype] + rsq);
-          prefactor = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / (denc*denc*denc);
-          
-          forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
-          if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
-        } else forcecoul = 0.0;
-
-        if (rsq < cut_ljsq[itype][jtype]) {
-          r4sig6 = rsq*rsq / lj2[itype][jtype];
-          denlj = lj3[itype][jtype] + rsq*r4sig6;
-          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-            (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-        } else forcelj = 0.0;
-
-        fpair = forcecoul + factor_lj*forcelj;
-
-        f[i][0] += delx*fpair;
-        f[i][1] += dely*fpair;
-        f[i][2] += delz*fpair;
-        if (newton_pair || j < nlocal) {
-          f[j][0] -= delx*fpair;
-          f[j][1] -= dely*fpair;
-          f[j][2] -= delz*fpair;
-        }
-
-        if (eflag) {
-          if (rsq < cut_coulsq) {
-            prefactor = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / denc;
-            ecoul = prefactor*erfc;
-            if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
-          } else ecoul = 0.0;
-
-          if (rsq < cut_ljsq[itype][jtype]) {
-            evdwl = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
-              (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
-            evdwl *= factor_lj;
-          } else evdwl = 0.0;
-        }
-
-        if (evflag) ev_tally(i,j,nlocal,newton_pair,
-                             evdwl,ecoul,fpair,delx,dely,delz);
-      }
-    }
-  }
-
-  if (vflag_fdotr) virial_fdotr_compute();
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::compute_inner()
-{
-  int i,j,ii,jj,inum,jnum,itype,jtype;
-  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fpair;
-  double rsq,forcecoul,forcelj,factor_coul,factor_lj;
-  double rsw;
-  double denc, denlj, r4sig6;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  double **x = atom->x;
-  double **f = atom->f;
-  double *q = atom->q;
-  int *type = atom->type;
-  int nlocal = atom->nlocal;
-  double *special_coul = force->special_coul;
-  double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
-  double qqrd2e = force->qqrd2e;
-
-  inum = listinner->inum;
-  ilist = listinner->ilist;
-  numneigh = listinner->numneigh;
-  firstneigh = listinner->firstneigh;
-
-  double cut_out_on = cut_respa[0];
-  double cut_out_off = cut_respa[1];
-
-  double cut_out_diff = cut_out_off - cut_out_on;
-  double cut_out_on_sq = cut_out_on*cut_out_on;
-  double cut_out_off_sq = cut_out_off*cut_out_off;
-
-  // loop over neighbors of my atoms
-
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    qtmp = q[i];
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = type[i];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      factor_lj = special_lj[sbmask(j)];
-      factor_coul = special_coul[sbmask(j)];
-      j &= NEIGHMASK;
-
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
-
-      if (rsq < cut_out_off_sq) {
-        jtype = type[j];
-
-        denc = sqrt(lj4[itype][jtype] + rsq);
-        forcecoul = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / (denc*denc*denc);
-        if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*forcecoul;
-
-        if (rsq < cut_ljsq[itype][jtype]) {
-          r4sig6 = rsq*rsq / lj2[itype][jtype];
-          denlj = lj3[itype][jtype] + rsq*r4sig6;
-          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-            (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-        } else forcelj = 0.0;
-
-        fpair = forcecoul + factor_lj*forcelj;
-
-        if (rsq > cut_out_on_sq) {
-          rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
-          fpair  *= 1.0 + rsw*rsw*(2.0*rsw-3.0);
-        }
-
-        f[i][0] += delx*fpair;
-        f[i][1] += dely*fpair;
-        f[i][2] += delz*fpair;
-        if (newton_pair || j < nlocal) {
-          f[j][0] -= delx*fpair;
-          f[j][1] -= dely*fpair;
-          f[j][2] -= delz*fpair;
-        }
-      }
-    }
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::compute_middle()
-{
-  int i,j,ii,jj,inum,jnum,itype,jtype;
-  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fpair;
-  double rsq,forcecoul,forcelj,factor_coul,factor_lj;
-  double rsw;
-  double denc, denlj, r4sig6;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  double **x = atom->x;
-  double **f = atom->f;
-  double *q = atom->q;
-  int *type = atom->type;
-  int nlocal = atom->nlocal;
-  double *special_coul = force->special_coul;
-  double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
-  double qqrd2e = force->qqrd2e;
-
-  inum = listmiddle->inum;
-  ilist = listmiddle->ilist;
-  numneigh = listmiddle->numneigh;
-  firstneigh = listmiddle->firstneigh;
-
-  double cut_in_off = cut_respa[0];
-  double cut_in_on = cut_respa[1];
-  double cut_out_on = cut_respa[2];
-  double cut_out_off = cut_respa[3];
-
-  double cut_in_diff = cut_in_on - cut_in_off;
-  double cut_out_diff = cut_out_off - cut_out_on;
-  double cut_in_off_sq = cut_in_off*cut_in_off;
-  double cut_in_on_sq = cut_in_on*cut_in_on;
-  double cut_out_on_sq = cut_out_on*cut_out_on;
-  double cut_out_off_sq = cut_out_off*cut_out_off;
-
-  // loop over neighbors of my atoms
-
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    qtmp = q[i];
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = type[i];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      factor_lj = special_lj[sbmask(j)];
-      factor_coul = special_coul[sbmask(j)];
-      j &= NEIGHMASK;
-
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
-
-      if (rsq < cut_out_off_sq && rsq > cut_in_off_sq) {
-        jtype = type[j];
-
-        denc = sqrt(lj4[itype][jtype] + rsq);
-        forcecoul = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / (denc*denc*denc);
-        if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*forcecoul;
-
-        if (rsq < cut_ljsq[itype][jtype]) {
-          r4sig6 = rsq*rsq / lj2[itype][jtype];
-          denlj = lj3[itype][jtype] + rsq*r4sig6;
-          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-            (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-        } else forcelj = 0.0;
-
-        fpair = forcecoul + factor_lj*forcelj;
-
-        if (rsq < cut_in_on_sq) {
-          rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
-          fpair *= rsw*rsw*(3.0 - 2.0*rsw);
-        }
-        if (rsq > cut_out_on_sq) {
-          rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
-          fpair *= 1.0 + rsw*rsw*(2.0*rsw - 3.0);
-        }
-
-        f[i][0] += delx*fpair;
-        f[i][1] += dely*fpair;
-        f[i][2] += delz*fpair;
-        if (newton_pair || j < nlocal) {
-          f[j][0] -= delx*fpair;
-          f[j][1] -= dely*fpair;
-          f[j][2] -= delz*fpair;
-        }
-      }
-    }
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::compute_outer(int eflag, int vflag)
-{
-  int i,j,ii,jj,inum,jnum,itype,jtype;
-  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
-  double r,rsq,forcecoul,forcelj,factor_coul,factor_lj;
-  double grij,expm2,fprefactor,eprefactor,t,erfc;
-  double rsw;
-  double denc, denlj, r4sig6;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  evdwl = ecoul = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = 0;
-
-  double **x = atom->x;
-  double **f = atom->f;
-  double *q = atom->q;
-  int *type = atom->type;
-  int nlocal = atom->nlocal;
-  double *special_coul = force->special_coul;
-  double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
-  double qqrd2e = force->qqrd2e;
-
-  inum = listouter->inum;
-  ilist = listouter->ilist;
-  numneigh = listouter->numneigh;
-  firstneigh = listouter->firstneigh;
-
-  double cut_in_off = cut_respa[2];
-  double cut_in_on = cut_respa[3];
-
-  double cut_in_diff = cut_in_on - cut_in_off;
-  double cut_in_off_sq = cut_in_off*cut_in_off;
-  double cut_in_on_sq = cut_in_on*cut_in_on;
-
-  // loop over neighbors of my atoms
-
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    qtmp = q[i];
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = type[i];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      factor_lj = special_lj[sbmask(j)];
-      factor_coul = special_coul[sbmask(j)];
-      j &= NEIGHMASK;
-
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
-      jtype = type[j];
-
-      if (rsq < cutsq[itype][jtype]) {
-
-        if (rsq < cut_coulsq) {
-          r = sqrt(rsq);
-          grij = g_ewald * r;
-          expm2 = exp(-grij*grij);
-          t = 1.0 / (1.0 + EWALD_P*grij);
-          erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
-          
-          denc = sqrt(lj4[itype][jtype] + rsq);
-          fprefactor = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / (denc*denc*denc);
-          
-          forcecoul = fprefactor * (erfc + EWALD_F*grij*expm2 - 1.0);
-
-          if (rsq > cut_in_off_sq) {
-            if (rsq < cut_in_on_sq) {
-              rsw = (r - cut_in_off)/cut_in_diff;
-              forcecoul += fprefactor*rsw*rsw*(3.0 - 2.0*rsw);
-              if (factor_coul < 1.0)
-                forcecoul -=
-                  (1.0-factor_coul)*fprefactor*rsw*rsw*(3.0 - 2.0*rsw);
-            } else {
-              forcecoul += fprefactor;
-              if (factor_coul < 1.0)
-                forcecoul -= (1.0-factor_coul)*fprefactor;
-            }
-          }
-        } else forcecoul = 0.0;
-
-        if (rsq < cut_ljsq[itype][jtype] && rsq > cut_in_off_sq) {
-          r4sig6 = rsq*rsq / lj2[itype][jtype];
-          denlj = lj3[itype][jtype] + rsq*r4sig6;
-          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-            (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-          if (rsq < cut_in_on_sq) {
-            rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
-            forcelj *= rsw*rsw*(3.0 - 2.0*rsw);
-          }
-        } else forcelj = 0.0;
-
-        fpair = forcecoul + forcelj;
-
-        f[i][0] += delx*fpair;
-        f[i][1] += dely*fpair;
-        f[i][2] += delz*fpair;
-        if (newton_pair || j < nlocal) {
-          f[j][0] -= delx*fpair;
-          f[j][1] -= dely*fpair;
-          f[j][2] -= delz*fpair;
-        }
-
-        if (eflag) {
-          if (rsq < cut_coulsq) {
-            eprefactor = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / denc;
-            ecoul = eprefactor*erfc;
-            if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*eprefactor;
-          } else ecoul = 0.0;
-
-          if (rsq < cut_ljsq[itype][jtype]) {
-            evdwl = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
-              (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
-            evdwl *= factor_lj;
-          } else evdwl = 0.0;
-        }
-
-        if (vflag) {
-          if (rsq < cut_coulsq) {
-            forcecoul = fprefactor * (erfc + EWALD_F*grij*expm2);
-            if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*fprefactor;
-          } else forcecoul = 0.0;
-
-          if (rsq <= cut_in_off_sq) {
-            r4sig6 = rsq*rsq / lj2[itype][jtype];
-            denlj = lj3[itype][jtype] + rsq*r4sig6;
-            forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-              (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-          } else if (rsq < cut_in_on_sq) {
-            forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-              (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-          }
-          fpair = forcecoul + factor_lj*forcelj;
-        }
-
-        if (evflag) ev_tally(i,j,nlocal,newton_pair,
-                             evdwl,ecoul,fpair,delx,dely,delz);
-      }
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   allocate all arrays
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::allocate()
-{
-  allocated = 1;
-  int n = atom->ntypes;
-
-  memory->create(setflag,n+1,n+1,"pair:setflag");
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  memory->create(cutsq,n+1,n+1,"pair:cutsq");
-
-  memory->create(cut_lj,n+1,n+1,"pair:cut_lj");
-  memory->create(cut_ljsq,n+1,n+1,"pair:cut_ljsq");
-  memory->create(epsilon,n+1,n+1,"pair:epsilon");
-  memory->create(sigma,n+1,n+1,"pair:sigma");
-  memory->create(lambda,n+1,n+1,"pair:lambda");
-  memory->create(lj1,n+1,n+1,"pair:lj1");
-  memory->create(lj2,n+1,n+1,"pair:lj2");
-  memory->create(lj3,n+1,n+1,"pair:lj3");
-  memory->create(lj4,n+1,n+1,"pair:lj4");
-  memory->create(offset,n+1,n+1,"pair:offset");
-}
-
-/* ----------------------------------------------------------------------
-   global settings
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::settings(int narg, char **arg)
-{
- if (narg < 4 || narg > 5) error->all(FLERR,"Illegal pair_style command");
-
-  nlambda = force->numeric(FLERR,arg[0]);
-  alphalj = force->numeric(FLERR,arg[1]);
-  alphac  = force->numeric(FLERR,arg[2]);
-
-  cut_lj_global = force->numeric(FLERR,arg[3]);
-  if (narg == 4) cut_coul = cut_lj_global;
-  else cut_coul = force->numeric(FLERR,arg[4]);
-
-  // reset cutoffs that have been explicitly set
-
-  if (allocated) {
-    int i,j;
-    for (i = 1; i <= atom->ntypes; i++)
-      for (j = i+1; j <= atom->ntypes; j++)
-        if (setflag[i][j]) cut_lj[i][j] = cut_lj_global;
-  }
-}
-
-/* ----------------------------------------------------------------------
-   set coeffs for one or more type pairs
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::coeff(int narg, char **arg)
-{
-  if (narg < 5 || narg > 6)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-  if (!allocated) allocate();
-
-  int ilo,ihi,jlo,jhi;
-  force->bounds(arg[0],atom->ntypes,ilo,ihi);
-  force->bounds(arg[1],atom->ntypes,jlo,jhi);
-
-  double epsilon_one = force->numeric(FLERR,arg[2]);
-  double sigma_one = force->numeric(FLERR,arg[3]);
-  double lambda_one = force->numeric(FLERR,arg[4]);
-
-  double cut_lj_one = cut_lj_global;
-  if (narg == 6) cut_lj_one = force->numeric(FLERR,arg[5]);
-
-  int count = 0;
-  for (int i = ilo; i <= ihi; i++) {
-    for (int j = MAX(jlo,i); j <= jhi; j++) {
-      epsilon[i][j] = epsilon_one;
-      sigma[i][j] = sigma_one;
-      lambda[i][j] = lambda_one;
-      cut_lj[i][j] = cut_lj_one;
-      setflag[i][j] = 1;
-      count++;
-    }
-  }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
-}
-
-/* ----------------------------------------------------------------------
-   init specific to this pair style
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::init_style()
-{
-  if (!atom->q_flag)
-    error->all(FLERR,"Pair style lj/cut/coul/long/soft requires atom attribute q");
-
-  // request regular or rRESPA neighbor lists
-
-  int irequest;
-
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
-    int respa = 0;
-    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
-    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
-
-    if (respa == 0) irequest = neighbor->request(this,instance_me);
-    else if (respa == 1) {
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 1;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 3;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respaouter = 1;
-    } else {
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 1;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 2;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respamiddle = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 3;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respaouter = 1;
-    }
-
-  } else irequest = neighbor->request(this,instance_me);
-
-  cut_coulsq = cut_coul * cut_coul;
-
-  // set rRESPA cutoffs
-
-  if (strstr(update->integrate_style,"respa") &&
-      ((Respa *) update->integrate)->level_inner >= 0)
-    cut_respa = ((Respa *) update->integrate)->cutoff;
-  else cut_respa = NULL;
-
-  // insure use of KSpace long-range solver, set g_ewald
-
-  if (force->kspace == NULL)
-    error->all(FLERR,"Pair style requires a KSpace style");
-  g_ewald = force->kspace->g_ewald;
-}
-
-/* ----------------------------------------------------------------------
-   neighbor callback to inform pair style of neighbor list to use
-   regular or rRESPA
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::init_list(int id, NeighList *ptr)
-{
-  if (id == 0) list = ptr;
-  else if (id == 1) listinner = ptr;
-  else if (id == 2) listmiddle = ptr;
-  else if (id == 3) listouter = ptr;
-}
-
-/* ----------------------------------------------------------------------
-   init for one type pair i,j and corresponding j,i
-------------------------------------------------------------------------- */
-
-double PairLJCutCoulLongSoft::init_one(int i, int j)
-{
-  if (setflag[i][j] == 0) {
-    epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j],
-                               sigma[i][i],sigma[j][j]);
-    sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
-    if (lambda[i][i] != lambda[j][j])
-      error->all(FLERR,"Pair lj/cut/coul/long/soft different lambda values in mix");
-    lambda[i][j] = lambda[i][i];
-    cut_lj[i][j] = mix_distance(cut_lj[i][i],cut_lj[j][j]);
-  }
-
-  // include TIP4P qdist in full cutoff, qdist = 0.0 if not TIP4P
-
-  double cut = MAX(cut_lj[i][j],cut_coul+2.0*qdist);
-  cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j];
-
-  lj1[i][j] = pow(lambda[i][j], nlambda);
-  lj2[i][j] = pow(sigma[i][j], 6.0);
-  lj3[i][j] = alphalj * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]);
-  lj4[i][j] = alphac  * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]);
-
-  if (offset_flag) {
-    double denlj = lj3[i][j] + pow(cut_lj[i][j] / sigma[i][j], 6.0);
-    offset[i][j] = lj1[i][j] * 4.0 * epsilon[i][j] * (1.0/(denlj*denlj) - 1.0/denlj);
-  } else offset[i][j] = 0.0;
-
-  epsilon[j][i] = epsilon[i][j];
-  sigma[j][i] = sigma[i][j];
-  lambda[j][i] = lambda[i][j];
-  cut_ljsq[j][i] = cut_ljsq[i][j];
-  lj1[j][i] = lj1[i][j];
-  lj2[j][i] = lj2[i][j];
-  lj3[j][i] = lj3[i][j];
-  lj4[j][i] = lj4[i][j];
-  offset[j][i] = offset[i][j];
-
-  // check interior rRESPA cutoff
-
-  if (cut_respa && MIN(cut_lj[i][j],cut_coul) < cut_respa[3])
-    error->all(FLERR,"Pair cutoff < Respa interior cutoff");
-
-  // compute I,J contribution to long-range tail correction
-  // count total # of atoms of type I and J via Allreduce
-
-  if (tail_flag) {
-    int *type = atom->type;
-    int nlocal = atom->nlocal;
-
-    double count[2],all[2];
-    count[0] = count[1] = 0.0;
-    for (int k = 0; k < nlocal; k++) {
-      if (type[k] == i) count[0] += 1.0;
-      if (type[k] == j) count[1] += 1.0;
-    }
-    MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world);
-
-    double sig2 = sigma[i][j]*sigma[i][j];
-    double sig6 = sig2*sig2*sig2;
-    double rc3 = cut_lj[i][j]*cut_lj[i][j]*cut_lj[i][j];
-    double rc6 = rc3*rc3;
-    double rc9 = rc3*rc6;
-    etail_ij = 8.0*MY_PI*all[0]*all[1]* lj1[i][j] * epsilon[i][j] *
-      sig6 * (sig6 - 3.0*rc6) / (9.0*rc9);
-    ptail_ij = 16.0*MY_PI*all[0]*all[1]* lj1[i][j] * epsilon[i][j] *
-      sig6 * (2.0*sig6 - 3.0*rc6) / (9.0*rc9);
-  }
-
-  return cut;
-}
-
-/* ----------------------------------------------------------------------
-  proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::write_restart(FILE *fp)
-{
-  write_restart_settings(fp);
-
-  int i,j;
-  for (i = 1; i <= atom->ntypes; i++)
-    for (j = i; j <= atom->ntypes; j++) {
-      fwrite(&setflag[i][j],sizeof(int),1,fp);
-      if (setflag[i][j]) {
-        fwrite(&epsilon[i][j],sizeof(double),1,fp);
-        fwrite(&sigma[i][j],sizeof(double),1,fp);
-        fwrite(&lambda[i][j],sizeof(double),1,fp);
-        fwrite(&cut_lj[i][j],sizeof(double),1,fp);
-      }
-    }
-}
-
-/* ----------------------------------------------------------------------
-  proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::read_restart(FILE *fp)
-{
-  read_restart_settings(fp);
-
-  allocate();
-
-  int i,j;
-  int me = comm->me;
-  for (i = 1; i <= atom->ntypes; i++)
-    for (j = i; j <= atom->ntypes; j++) {
-      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
-      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
-      if (setflag[i][j]) {
-        if (me == 0) {
-          fread(&epsilon[i][j],sizeof(double),1,fp);
-          fread(&sigma[i][j],sizeof(double),1,fp);
-          fread(&lambda[i][j],sizeof(double),1,fp);
-          fread(&cut_lj[i][j],sizeof(double),1,fp);
-        }
-        MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
-        MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
-        MPI_Bcast(&lambda[i][j],1,MPI_DOUBLE,0,world);
-        MPI_Bcast(&cut_lj[i][j],1,MPI_DOUBLE,0,world);
-      }
-    }
-}
-
-/* ----------------------------------------------------------------------
-  proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::write_restart_settings(FILE *fp)
-{
-  fwrite(&nlambda,sizeof(double),1,fp);
-  fwrite(&alphalj,sizeof(double),1,fp);
-  fwrite(&alphac,sizeof(double),1,fp);
-
-  fwrite(&cut_lj_global,sizeof(double),1,fp);
-  fwrite(&cut_coul,sizeof(double),1,fp);
-  fwrite(&offset_flag,sizeof(int),1,fp);
-  fwrite(&mix_flag,sizeof(int),1,fp);
-  fwrite(&tail_flag,sizeof(int),1,fp);
-}
-
-/* ----------------------------------------------------------------------
-  proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::read_restart_settings(FILE *fp)
-{
-  if (comm->me == 0) {
-    fread(&nlambda,sizeof(double),1,fp);
-    fread(&alphalj,sizeof(double),1,fp);
-    fread(&alphac,sizeof(double),1,fp);
-
-    fread(&cut_lj_global,sizeof(double),1,fp);
-    fread(&cut_coul,sizeof(double),1,fp);
-    fread(&offset_flag,sizeof(int),1,fp);
-    fread(&mix_flag,sizeof(int),1,fp);
-    fread(&tail_flag,sizeof(int),1,fp);
-  }
-
-  MPI_Bcast(&nlambda,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&alphalj,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&alphac,1,MPI_DOUBLE,0,world);
-
-  MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
-  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
-  MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
-}
-
-
-/* ----------------------------------------------------------------------
-   proc 0 writes to data file
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::write_data(FILE *fp)
-{
-  for (int i = 1; i <= atom->ntypes; i++)
-    fprintf(fp,"%d %g %g %g\n",i,epsilon[i][i],sigma[i][i],lambda[i][i]);
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes all pairs to data file
-------------------------------------------------------------------------- */
-
-void PairLJCutCoulLongSoft::write_data_all(FILE *fp)
-{
-  for (int i = 1; i <= atom->ntypes; i++)
-    for (int j = i; j <= atom->ntypes; j++)
-      fprintf(fp,"%d %d %g %g %g %g\n",i,j,epsilon[i][j],sigma[i][j],
-              lambda[i][j],cut_lj[i][j]);
-}
-
-/* ---------------------------------------------------------------------- */
-
-double PairLJCutCoulLongSoft::single(int i, int j, int itype, int jtype,
-                                 double rsq,
-                                 double factor_coul, double factor_lj,
-                                 double &fforce)
-{
-  double r,grij,expm2,t,erfc,prefactor;
-  double forcecoul,forcelj,phicoul,philj;
-  double denc, denlj, r4sig6;
-
-  if (rsq < cut_coulsq) {
-    r = sqrt(rsq);
-    grij = g_ewald * r;
-    expm2 = exp(-grij*grij);
-    t = 1.0 / (1.0 + EWALD_P*grij);
-    erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
-    
-    denc = sqrt(lj4[itype][jtype] + rsq);
-    prefactor = force->qqrd2e * lj1[itype][jtype] * atom->q[i]*atom->q[j] /
-      (denc*denc*denc);
-    
-    forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
-    if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
-  } else forcecoul = 0.0;
-
-  if (rsq < cut_ljsq[itype][jtype]) {
-    r4sig6 = rsq*rsq / lj2[itype][jtype];
-    denlj = lj3[itype][jtype] + rsq*r4sig6;
-    forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-      (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-  } else forcelj = 0.0;
-
-  fforce = forcecoul + factor_lj*forcelj;
-
-  double eng = 0.0;
-  if (rsq < cut_coulsq) {
-    prefactor = force->qqrd2e * lj1[itype][jtype] * atom->q[i]*atom->q[j] / denc;
-    phicoul = prefactor*erfc;
-    if (factor_coul < 1.0) phicoul -= (1.0-factor_coul)*prefactor;
-    eng += phicoul;
-  }
-
-  if (rsq < cut_ljsq[itype][jtype]) {
-    philj = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
-      (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
-    eng += factor_lj*philj;
-  }
-
-  return eng;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void *PairLJCutCoulLongSoft::extract(const char *str, int &dim)
-{
-  dim = 0;
-  if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
-  dim = 2;
-  if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
-  if (strcmp(str,"sigma") == 0) return (void *) sigma;
-  if (strcmp(str,"lambda") == 0) return (void *) lambda;
-  return NULL;
-}
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Paul Crozier (SNL)
+   Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "pair_lj_cut_coul_long_soft.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "kspace.h"
+#include "update.h"
+#include "integrate.h"
+#include "respa.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define EWALD_F   1.12837917
+#define EWALD_P   0.3275911
+#define A1        0.254829592
+#define A2       -0.284496736
+#define A3        1.421413741
+#define A4       -1.453152027
+#define A5        1.061405429
+
+/* ---------------------------------------------------------------------- */
+
+PairLJCutCoulLongSoft::PairLJCutCoulLongSoft(LAMMPS *lmp) : Pair(lmp)
+{
+  ewaldflag = pppmflag = 1;
+  respa_enable = 1;
+  writedata = 1;
+  qdist = 0.0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairLJCutCoulLongSoft::~PairLJCutCoulLongSoft()
+{
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut_lj);
+    memory->destroy(cut_ljsq);
+    memory->destroy(epsilon);
+    memory->destroy(sigma);
+    memory->destroy(lambda);
+    memory->destroy(lj1);
+    memory->destroy(lj2);
+    memory->destroy(lj3);
+    memory->destroy(lj4);
+    memory->destroy(offset);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJCutCoulLongSoft::compute(int eflag, int vflag)
+{
+  int i,ii,j,jj,inum,jnum,itype,jtype;
+  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
+  double r,rsq,forcecoul,forcelj,factor_coul,factor_lj;
+  double grij,expm2,prefactor,t,erfc;
+  double denc, denlj, r4sig6;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = ecoul = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  double *q = atom->q;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_coul = force->special_coul;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+  double qqrd2e = force->qqrd2e;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    qtmp = q[i];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      factor_coul = special_coul[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+
+        if (rsq < cut_coulsq) {
+          r = sqrt(rsq);
+          grij = g_ewald * r;
+          expm2 = exp(-grij*grij);
+          t = 1.0 / (1.0 + EWALD_P*grij);
+          erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+          
+          denc = sqrt(lj4[itype][jtype] + rsq);
+          prefactor = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / (denc*denc*denc);
+          
+          forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
+          if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
+        } else forcecoul = 0.0;
+
+        if (rsq < cut_ljsq[itype][jtype]) {
+          r4sig6 = rsq*rsq / lj2[itype][jtype];
+          denlj = lj3[itype][jtype] + rsq*r4sig6;
+          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+            (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+        } else forcelj = 0.0;
+
+        fpair = forcecoul + factor_lj*forcelj;
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+
+        if (eflag) {
+          if (rsq < cut_coulsq) {
+            prefactor = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / denc;
+            ecoul = prefactor*erfc;
+            if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
+          } else ecoul = 0.0;
+
+          if (rsq < cut_ljsq[itype][jtype]) {
+            evdwl = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
+              (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
+            evdwl *= factor_lj;
+          } else evdwl = 0.0;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,ecoul,fpair,delx,dely,delz);
+      }
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJCutCoulLongSoft::compute_inner()
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fpair;
+  double rsq,forcecoul,forcelj,factor_coul,factor_lj;
+  double rsw;
+  double denc, denlj, r4sig6;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  double *q = atom->q;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_coul = force->special_coul;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+  double qqrd2e = force->qqrd2e;
+
+  inum = listinner->inum;
+  ilist = listinner->ilist;
+  numneigh = listinner->numneigh;
+  firstneigh = listinner->firstneigh;
+
+  double cut_out_on = cut_respa[0];
+  double cut_out_off = cut_respa[1];
+
+  double cut_out_diff = cut_out_off - cut_out_on;
+  double cut_out_on_sq = cut_out_on*cut_out_on;
+  double cut_out_off_sq = cut_out_off*cut_out_off;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    qtmp = q[i];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      factor_coul = special_coul[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+
+      if (rsq < cut_out_off_sq) {
+        jtype = type[j];
+
+        denc = sqrt(lj4[itype][jtype] + rsq);
+        forcecoul = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / (denc*denc*denc);
+        if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*forcecoul;
+
+        if (rsq < cut_ljsq[itype][jtype]) {
+          r4sig6 = rsq*rsq / lj2[itype][jtype];
+          denlj = lj3[itype][jtype] + rsq*r4sig6;
+          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+            (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+        } else forcelj = 0.0;
+
+        fpair = forcecoul + factor_lj*forcelj;
+
+        if (rsq > cut_out_on_sq) {
+          rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
+          fpair  *= 1.0 + rsw*rsw*(2.0*rsw-3.0);
+        }
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJCutCoulLongSoft::compute_middle()
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fpair;
+  double rsq,forcecoul,forcelj,factor_coul,factor_lj;
+  double rsw;
+  double denc, denlj, r4sig6;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  double *q = atom->q;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_coul = force->special_coul;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+  double qqrd2e = force->qqrd2e;
+
+  inum = listmiddle->inum;
+  ilist = listmiddle->ilist;
+  numneigh = listmiddle->numneigh;
+  firstneigh = listmiddle->firstneigh;
+
+  double cut_in_off = cut_respa[0];
+  double cut_in_on = cut_respa[1];
+  double cut_out_on = cut_respa[2];
+  double cut_out_off = cut_respa[3];
+
+  double cut_in_diff = cut_in_on - cut_in_off;
+  double cut_out_diff = cut_out_off - cut_out_on;
+  double cut_in_off_sq = cut_in_off*cut_in_off;
+  double cut_in_on_sq = cut_in_on*cut_in_on;
+  double cut_out_on_sq = cut_out_on*cut_out_on;
+  double cut_out_off_sq = cut_out_off*cut_out_off;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    qtmp = q[i];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      factor_coul = special_coul[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+
+      if (rsq < cut_out_off_sq && rsq > cut_in_off_sq) {
+        jtype = type[j];
+
+        denc = sqrt(lj4[itype][jtype] + rsq);
+        forcecoul = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / (denc*denc*denc);
+        if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*forcecoul;
+
+        if (rsq < cut_ljsq[itype][jtype]) {
+          r4sig6 = rsq*rsq / lj2[itype][jtype];
+          denlj = lj3[itype][jtype] + rsq*r4sig6;
+          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+            (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+        } else forcelj = 0.0;
+
+        fpair = forcecoul + factor_lj*forcelj;
+
+        if (rsq < cut_in_on_sq) {
+          rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
+          fpair *= rsw*rsw*(3.0 - 2.0*rsw);
+        }
+        if (rsq > cut_out_on_sq) {
+          rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
+          fpair *= 1.0 + rsw*rsw*(2.0*rsw - 3.0);
+        }
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJCutCoulLongSoft::compute_outer(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
+  double r,rsq,forcecoul,forcelj,factor_coul,factor_lj;
+  double grij,expm2,fprefactor,eprefactor,t,erfc;
+  double rsw;
+  double denc, denlj, r4sig6;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = ecoul = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  double *q = atom->q;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_coul = force->special_coul;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+  double qqrd2e = force->qqrd2e;
+
+  inum = listouter->inum;
+  ilist = listouter->ilist;
+  numneigh = listouter->numneigh;
+  firstneigh = listouter->firstneigh;
+
+  double cut_in_off = cut_respa[2];
+  double cut_in_on = cut_respa[3];
+
+  double cut_in_diff = cut_in_on - cut_in_off;
+  double cut_in_off_sq = cut_in_off*cut_in_off;
+  double cut_in_on_sq = cut_in_on*cut_in_on;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    qtmp = q[i];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      factor_coul = special_coul[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+
+        if (rsq < cut_coulsq) {
+          r = sqrt(rsq);
+          grij = g_ewald * r;
+          expm2 = exp(-grij*grij);
+          t = 1.0 / (1.0 + EWALD_P*grij);
+          erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+          
+          denc = sqrt(lj4[itype][jtype] + rsq);
+          fprefactor = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / (denc*denc*denc);
+          
+          forcecoul = fprefactor * (erfc + EWALD_F*grij*expm2 - 1.0);
+
+          if (rsq > cut_in_off_sq) {
+            if (rsq < cut_in_on_sq) {
+              rsw = (r - cut_in_off)/cut_in_diff;
+              forcecoul += fprefactor*rsw*rsw*(3.0 - 2.0*rsw);
+              if (factor_coul < 1.0)
+                forcecoul -=
+                  (1.0-factor_coul)*fprefactor*rsw*rsw*(3.0 - 2.0*rsw);
+            } else {
+              forcecoul += fprefactor;
+              if (factor_coul < 1.0)
+                forcecoul -= (1.0-factor_coul)*fprefactor;
+            }
+          }
+        } else forcecoul = 0.0;
+
+        if (rsq < cut_ljsq[itype][jtype] && rsq > cut_in_off_sq) {
+          r4sig6 = rsq*rsq / lj2[itype][jtype];
+          denlj = lj3[itype][jtype] + rsq*r4sig6;
+          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+            (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+          if (rsq < cut_in_on_sq) {
+            rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
+            forcelj *= rsw*rsw*(3.0 - 2.0*rsw);
+          }
+        } else forcelj = 0.0;
+
+        fpair = forcecoul + forcelj;
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+
+        if (eflag) {
+          if (rsq < cut_coulsq) {
+            eprefactor = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / denc;
+            ecoul = eprefactor*erfc;
+            if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*eprefactor;
+          } else ecoul = 0.0;
+
+          if (rsq < cut_ljsq[itype][jtype]) {
+            evdwl = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
+              (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
+            evdwl *= factor_lj;
+          } else evdwl = 0.0;
+        }
+
+        if (vflag) {
+          if (rsq < cut_coulsq) {
+            forcecoul = fprefactor * (erfc + EWALD_F*grij*expm2);
+            if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*fprefactor;
+          } else forcecoul = 0.0;
+
+          if (rsq <= cut_in_off_sq) {
+            r4sig6 = rsq*rsq / lj2[itype][jtype];
+            denlj = lj3[itype][jtype] + rsq*r4sig6;
+            forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+              (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+          } else if (rsq < cut_in_on_sq) {
+            forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+              (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+          }
+          fpair = forcecoul + factor_lj*forcelj;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,ecoul,fpair,delx,dely,delz);
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulLongSoft::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+
+  memory->create(cut_lj,n+1,n+1,"pair:cut_lj");
+  memory->create(cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  memory->create(epsilon,n+1,n+1,"pair:epsilon");
+  memory->create(sigma,n+1,n+1,"pair:sigma");
+  memory->create(lambda,n+1,n+1,"pair:lambda");
+  memory->create(lj1,n+1,n+1,"pair:lj1");
+  memory->create(lj2,n+1,n+1,"pair:lj2");
+  memory->create(lj3,n+1,n+1,"pair:lj3");
+  memory->create(lj4,n+1,n+1,"pair:lj4");
+  memory->create(offset,n+1,n+1,"pair:offset");
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulLongSoft::settings(int narg, char **arg)
+{
+ if (narg < 4 || narg > 5) error->all(FLERR,"Illegal pair_style command");
+
+  nlambda = force->numeric(FLERR,arg[0]);
+  alphalj = force->numeric(FLERR,arg[1]);
+  alphac  = force->numeric(FLERR,arg[2]);
+
+  cut_lj_global = force->numeric(FLERR,arg[3]);
+  if (narg == 4) cut_coul = cut_lj_global;
+  else cut_coul = force->numeric(FLERR,arg[4]);
+
+  // reset cutoffs that have been explicitly set
+
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++)
+      for (j = i+1; j <= atom->ntypes; j++)
+        if (setflag[i][j]) cut_lj[i][j] = cut_lj_global;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulLongSoft::coeff(int narg, char **arg)
+{
+  if (narg < 5 || narg > 6)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi;
+  force->bounds(arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(arg[1],atom->ntypes,jlo,jhi);
+
+  double epsilon_one = force->numeric(FLERR,arg[2]);
+  double sigma_one = force->numeric(FLERR,arg[3]);
+  double lambda_one = force->numeric(FLERR,arg[4]);
+
+  double cut_lj_one = cut_lj_global;
+  if (narg == 6) cut_lj_one = force->numeric(FLERR,arg[5]);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+      epsilon[i][j] = epsilon_one;
+      sigma[i][j] = sigma_one;
+      lambda[i][j] = lambda_one;
+      cut_lj[i][j] = cut_lj_one;
+      setflag[i][j] = 1;
+      count++;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulLongSoft::init_style()
+{
+  if (!atom->q_flag)
+    error->all(FLERR,"Pair style lj/cut/coul/long/soft requires atom attribute q");
+
+  // request regular or rRESPA neighbor lists
+
+  int irequest;
+
+  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+
+    if (respa == 0) irequest = neighbor->request(this,instance_me);
+    else if (respa == 1) {
+      irequest = neighbor->request(this,instance_me);
+      neighbor->requests[irequest]->id = 1;
+      neighbor->requests[irequest]->half = 0;
+      neighbor->requests[irequest]->respainner = 1;
+      irequest = neighbor->request(this,instance_me);
+      neighbor->requests[irequest]->id = 3;
+      neighbor->requests[irequest]->half = 0;
+      neighbor->requests[irequest]->respaouter = 1;
+    } else {
+      irequest = neighbor->request(this,instance_me);
+      neighbor->requests[irequest]->id = 1;
+      neighbor->requests[irequest]->half = 0;
+      neighbor->requests[irequest]->respainner = 1;
+      irequest = neighbor->request(this,instance_me);
+      neighbor->requests[irequest]->id = 2;
+      neighbor->requests[irequest]->half = 0;
+      neighbor->requests[irequest]->respamiddle = 1;
+      irequest = neighbor->request(this,instance_me);
+      neighbor->requests[irequest]->id = 3;
+      neighbor->requests[irequest]->half = 0;
+      neighbor->requests[irequest]->respaouter = 1;
+    }
+
+  } else irequest = neighbor->request(this,instance_me);
+
+  cut_coulsq = cut_coul * cut_coul;
+
+  // set rRESPA cutoffs
+
+  if (strstr(update->integrate_style,"respa") &&
+      ((Respa *) update->integrate)->level_inner >= 0)
+    cut_respa = ((Respa *) update->integrate)->cutoff;
+  else cut_respa = NULL;
+
+  // insure use of KSpace long-range solver, set g_ewald
+
+  if (force->kspace == NULL)
+    error->all(FLERR,"Pair style requires a KSpace style");
+  g_ewald = force->kspace->g_ewald;
+}
+
+/* ----------------------------------------------------------------------
+   neighbor callback to inform pair style of neighbor list to use
+   regular or rRESPA
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulLongSoft::init_list(int id, NeighList *ptr)
+{
+  if (id == 0) list = ptr;
+  else if (id == 1) listinner = ptr;
+  else if (id == 2) listmiddle = ptr;
+  else if (id == 3) listouter = ptr;
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairLJCutCoulLongSoft::init_one(int i, int j)
+{
+  if (setflag[i][j] == 0) {
+    epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j],
+                               sigma[i][i],sigma[j][j]);
+    sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
+    if (lambda[i][i] != lambda[j][j])
+      error->all(FLERR,"Pair lj/cut/coul/long/soft different lambda values in mix");
+    lambda[i][j] = lambda[i][i];
+    cut_lj[i][j] = mix_distance(cut_lj[i][i],cut_lj[j][j]);
+  }
+
+  // include TIP4P qdist in full cutoff, qdist = 0.0 if not TIP4P
+
+  double cut = MAX(cut_lj[i][j],cut_coul+2.0*qdist);
+  cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j];
+
+  lj1[i][j] = pow(lambda[i][j], nlambda);
+  lj2[i][j] = pow(sigma[i][j], 6.0);
+  lj3[i][j] = alphalj * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]);
+  lj4[i][j] = alphac  * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]);
+
+  if (offset_flag) {
+    double denlj = lj3[i][j] + pow(cut_lj[i][j] / sigma[i][j], 6.0);
+    offset[i][j] = lj1[i][j] * 4.0 * epsilon[i][j] * (1.0/(denlj*denlj) - 1.0/denlj);
+  } else offset[i][j] = 0.0;
+
+  epsilon[j][i] = epsilon[i][j];
+  sigma[j][i] = sigma[i][j];
+  lambda[j][i] = lambda[i][j];
+  cut_ljsq[j][i] = cut_ljsq[i][j];
+  lj1[j][i] = lj1[i][j];
+  lj2[j][i] = lj2[i][j];
+  lj3[j][i] = lj3[i][j];
+  lj4[j][i] = lj4[i][j];
+  offset[j][i] = offset[i][j];
+
+  // check interior rRESPA cutoff
+
+  if (cut_respa && MIN(cut_lj[i][j],cut_coul) < cut_respa[3])
+    error->all(FLERR,"Pair cutoff < Respa interior cutoff");
+
+  // compute I,J contribution to long-range tail correction
+  // count total # of atoms of type I and J via Allreduce
+
+  if (tail_flag) {
+    int *type = atom->type;
+    int nlocal = atom->nlocal;
+
+    double count[2],all[2];
+    count[0] = count[1] = 0.0;
+    for (int k = 0; k < nlocal; k++) {
+      if (type[k] == i) count[0] += 1.0;
+      if (type[k] == j) count[1] += 1.0;
+    }
+    MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world);
+
+    double sig2 = sigma[i][j]*sigma[i][j];
+    double sig6 = sig2*sig2*sig2;
+    double rc3 = cut_lj[i][j]*cut_lj[i][j]*cut_lj[i][j];
+    double rc6 = rc3*rc3;
+    double rc9 = rc3*rc6;
+    etail_ij = 8.0*MY_PI*all[0]*all[1]* lj1[i][j] * epsilon[i][j] *
+      sig6 * (sig6 - 3.0*rc6) / (9.0*rc9);
+    ptail_ij = 16.0*MY_PI*all[0]*all[1]* lj1[i][j] * epsilon[i][j] *
+      sig6 * (2.0*sig6 - 3.0*rc6) / (9.0*rc9);
+  }
+
+  return cut;
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulLongSoft::write_restart(FILE *fp)
+{
+  write_restart_settings(fp);
+
+  int i,j;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      fwrite(&setflag[i][j],sizeof(int),1,fp);
+      if (setflag[i][j]) {
+        fwrite(&epsilon[i][j],sizeof(double),1,fp);
+        fwrite(&sigma[i][j],sizeof(double),1,fp);
+        fwrite(&lambda[i][j],sizeof(double),1,fp);
+        fwrite(&cut_lj[i][j],sizeof(double),1,fp);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulLongSoft::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+
+  allocate();
+
+  int i,j;
+  int me = comm->me;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+      if (setflag[i][j]) {
+        if (me == 0) {
+          fread(&epsilon[i][j],sizeof(double),1,fp);
+          fread(&sigma[i][j],sizeof(double),1,fp);
+          fread(&lambda[i][j],sizeof(double),1,fp);
+          fread(&cut_lj[i][j],sizeof(double),1,fp);
+        }
+        MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&lambda[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut_lj[i][j],1,MPI_DOUBLE,0,world);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulLongSoft::write_restart_settings(FILE *fp)
+{
+  fwrite(&nlambda,sizeof(double),1,fp);
+  fwrite(&alphalj,sizeof(double),1,fp);
+  fwrite(&alphac,sizeof(double),1,fp);
+
+  fwrite(&cut_lj_global,sizeof(double),1,fp);
+  fwrite(&cut_coul,sizeof(double),1,fp);
+  fwrite(&offset_flag,sizeof(int),1,fp);
+  fwrite(&mix_flag,sizeof(int),1,fp);
+  fwrite(&tail_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulLongSoft::read_restart_settings(FILE *fp)
+{
+  if (comm->me == 0) {
+    fread(&nlambda,sizeof(double),1,fp);
+    fread(&alphalj,sizeof(double),1,fp);
+    fread(&alphac,sizeof(double),1,fp);
+
+    fread(&cut_lj_global,sizeof(double),1,fp);
+    fread(&cut_coul,sizeof(double),1,fp);
+    fread(&offset_flag,sizeof(int),1,fp);
+    fread(&mix_flag,sizeof(int),1,fp);
+    fread(&tail_flag,sizeof(int),1,fp);
+  }
+
+  MPI_Bcast(&nlambda,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&alphalj,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&alphac,1,MPI_DOUBLE,0,world);
+
+  MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
+}
+
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulLongSoft::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    fprintf(fp,"%d %g %g %g\n",i,epsilon[i][i],sigma[i][i],lambda[i][i]);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairLJCutCoulLongSoft::write_data_all(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    for (int j = i; j <= atom->ntypes; j++)
+      fprintf(fp,"%d %d %g %g %g %g\n",i,j,epsilon[i][j],sigma[i][j],
+              lambda[i][j],cut_lj[i][j]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairLJCutCoulLongSoft::single(int i, int j, int itype, int jtype,
+                                 double rsq,
+                                 double factor_coul, double factor_lj,
+                                 double &fforce)
+{
+  double r,grij,expm2,t,erfc,prefactor;
+  double forcecoul,forcelj,phicoul,philj;
+  double denc, denlj, r4sig6;
+
+  if (rsq < cut_coulsq) {
+    r = sqrt(rsq);
+    grij = g_ewald * r;
+    expm2 = exp(-grij*grij);
+    t = 1.0 / (1.0 + EWALD_P*grij);
+    erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+    
+    denc = sqrt(lj4[itype][jtype] + rsq);
+    prefactor = force->qqrd2e * lj1[itype][jtype] * atom->q[i]*atom->q[j] /
+      (denc*denc*denc);
+    
+    forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
+    if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
+  } else forcecoul = 0.0;
+
+  if (rsq < cut_ljsq[itype][jtype]) {
+    r4sig6 = rsq*rsq / lj2[itype][jtype];
+    denlj = lj3[itype][jtype] + rsq*r4sig6;
+    forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+      (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+  } else forcelj = 0.0;
+
+  fforce = forcecoul + factor_lj*forcelj;
+
+  double eng = 0.0;
+  if (rsq < cut_coulsq) {
+    prefactor = force->qqrd2e * lj1[itype][jtype] * atom->q[i]*atom->q[j] / denc;
+    phicoul = prefactor*erfc;
+    if (factor_coul < 1.0) phicoul -= (1.0-factor_coul)*prefactor;
+    eng += phicoul;
+  }
+
+  if (rsq < cut_ljsq[itype][jtype]) {
+    philj = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
+      (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
+    eng += factor_lj*philj;
+  }
+
+  return eng;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *PairLJCutCoulLongSoft::extract(const char *str, int &dim)
+{
+  dim = 0;
+  if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
+  dim = 2;
+  if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
+  if (strcmp(str,"sigma") == 0) return (void *) sigma;
+  if (strcmp(str,"lambda") == 0) return (void *) lambda;
+  return NULL;
+}
diff --git a/src/USER-FEP/pair_lj_cut_soft.cpp b/src/USER-FEP/pair_lj_cut_soft.cpp
index f78f91e988..5f3a9cb6c6 100644
--- a/src/USER-FEP/pair_lj_cut_soft.cpp
+++ b/src/USER-FEP/pair_lj_cut_soft.cpp
@@ -1,779 +1,779 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-/* ----------------------------------------------------------------------
-   Contributing author: Paul Crozier (SNL)
-   Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS)
-------------------------------------------------------------------------- */
-
-#include "math.h"
-#include "stdio.h"
-#include "stdlib.h"
-#include "string.h"
-#include "pair_lj_cut_soft.h"
-#include "atom.h"
-#include "comm.h"
-#include "force.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
-#include "update.h"
-#include "integrate.h"
-#include "respa.h"
-#include "math_const.h"
-#include "memory.h"
-#include "error.h"
-
-using namespace LAMMPS_NS;
-using namespace MathConst;
-
-/* ---------------------------------------------------------------------- */
-
-PairLJCutSoft::PairLJCutSoft(LAMMPS *lmp) : Pair(lmp)
-{
-  respa_enable = 1;
-  writedata = 1;
-  allocated = 0;
-}
-
-/* ---------------------------------------------------------------------- */
-
-PairLJCutSoft::~PairLJCutSoft()
-{
-  if (allocated) {
-    memory->destroy(setflag);
-    memory->destroy(cutsq);
-
-    memory->destroy(cut);
-    memory->destroy(epsilon);
-    memory->destroy(sigma);
-    memory->destroy(lambda);
-    memory->destroy(lj1);
-    memory->destroy(lj2);
-    memory->destroy(lj3);
-    memory->destroy(offset);
-    allocated=0;
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairLJCutSoft::compute(int eflag, int vflag)
-{
-  int i,j,ii,jj,inum,jnum,itype,jtype;
-  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
-  double rsq,forcelj,factor_lj;
-  double denlj, r4sig6;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  evdwl = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
-
-  double **x = atom->x;
-  double **f = atom->f;
-  int *type = atom->type;
-  int nlocal = atom->nlocal;
-  double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
-
-  inum = list->inum;
-  ilist = list->ilist;
-  numneigh = list->numneigh;
-  firstneigh = list->firstneigh;
-
-  // loop over neighbors of my atoms
-
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = type[i];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      factor_lj = special_lj[sbmask(j)];
-      j &= NEIGHMASK;
-
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
-      jtype = type[j];
-
-      if (rsq < cutsq[itype][jtype]) {
-
-        r4sig6 = rsq*rsq / lj2[itype][jtype];
-        denlj = lj3[itype][jtype] + rsq*r4sig6;
-        forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-          (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-
-        fpair = factor_lj*forcelj;
-
-        f[i][0] += delx*fpair;
-        f[i][1] += dely*fpair;
-        f[i][2] += delz*fpair;
-        if (newton_pair || j < nlocal) {
-          f[j][0] -= delx*fpair;
-          f[j][1] -= dely*fpair;
-          f[j][2] -= delz*fpair;
-        }
-
-        if (eflag) {
-          evdwl = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
-            (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
-          evdwl *= factor_lj;
-        }
-
-        if (evflag) ev_tally(i,j,nlocal,newton_pair,
-                             evdwl,0.0,fpair,delx,dely,delz);
-      }
-    }
-  }
-
-  if (vflag_fdotr) virial_fdotr_compute();
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairLJCutSoft::compute_inner()
-{
-  int i,j,ii,jj,inum,jnum,itype,jtype;
-  double xtmp,ytmp,ztmp,delx,dely,delz,fpair;
-  double rsq,forcelj,factor_lj,rsw;
-  double denlj, r4sig6;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  double **x = atom->x;
-  double **f = atom->f;
-  int *type = atom->type;
-  int nlocal = atom->nlocal;
-  double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
-
-  inum = listinner->inum;
-  ilist = listinner->ilist;
-  numneigh = listinner->numneigh;
-  firstneigh = listinner->firstneigh;
-
-  double cut_out_on = cut_respa[0];
-  double cut_out_off = cut_respa[1];
-
-  double cut_out_diff = cut_out_off - cut_out_on;
-  double cut_out_on_sq = cut_out_on*cut_out_on;
-  double cut_out_off_sq = cut_out_off*cut_out_off;
-
-  // loop over neighbors of my atoms
-
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = type[i];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      factor_lj = special_lj[sbmask(j)];
-      j &= NEIGHMASK;
-
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
-
-      if (rsq < cut_out_off_sq) {
-        jtype = type[j];
-
-        r4sig6 = rsq*rsq / lj2[itype][jtype];
-        denlj = lj3[itype][jtype] + rsq*r4sig6;
-        forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-          (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-
-        fpair = factor_lj*forcelj;
-
-        if (rsq > cut_out_on_sq) {
-          rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
-          fpair *= 1.0 - rsw*rsw*(3.0 - 2.0*rsw);
-        }
-
-        f[i][0] += delx*fpair;
-        f[i][1] += dely*fpair;
-        f[i][2] += delz*fpair;
-        if (newton_pair || j < nlocal) {
-          f[j][0] -= delx*fpair;
-          f[j][1] -= dely*fpair;
-          f[j][2] -= delz*fpair;
-        }
-      }
-    }
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairLJCutSoft::compute_middle()
-{
-  int i,j,ii,jj,inum,jnum,itype,jtype;
-  double xtmp,ytmp,ztmp,delx,dely,delz,fpair;
-  double rsq,forcelj,factor_lj,rsw;
-  double denlj, r4sig6;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  double **x = atom->x;
-  double **f = atom->f;
-  int *type = atom->type;
-  int nlocal = atom->nlocal;
-  double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
-
-  inum = listmiddle->inum;
-  ilist = listmiddle->ilist;
-  numneigh = listmiddle->numneigh;
-  firstneigh = listmiddle->firstneigh;
-
-  double cut_in_off = cut_respa[0];
-  double cut_in_on = cut_respa[1];
-  double cut_out_on = cut_respa[2];
-  double cut_out_off = cut_respa[3];
-
-  double cut_in_diff = cut_in_on - cut_in_off;
-  double cut_out_diff = cut_out_off - cut_out_on;
-  double cut_in_off_sq = cut_in_off*cut_in_off;
-  double cut_in_on_sq = cut_in_on*cut_in_on;
-  double cut_out_on_sq = cut_out_on*cut_out_on;
-  double cut_out_off_sq = cut_out_off*cut_out_off;
-
-  // loop over neighbors of my atoms
-
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = type[i];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      factor_lj = special_lj[sbmask(j)];
-      j &= NEIGHMASK;
-
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
-
-      if (rsq < cut_out_off_sq && rsq > cut_in_off_sq) {
-        jtype = type[j];
-
-        r4sig6 = rsq*rsq / lj2[itype][jtype];
-        denlj = lj3[itype][jtype] + rsq*r4sig6;
-        forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-          (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-
-        fpair = factor_lj*forcelj;
-
-        if (rsq < cut_in_on_sq) {
-          rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
-          fpair *= rsw*rsw*(3.0 - 2.0*rsw);
-        }
-        if (rsq > cut_out_on_sq) {
-          rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
-          fpair *= 1.0 + rsw*rsw*(2.0*rsw - 3.0);
-        }
-
-        f[i][0] += delx*fpair;
-        f[i][1] += dely*fpair;
-        f[i][2] += delz*fpair;
-        if (newton_pair || j < nlocal) {
-          f[j][0] -= delx*fpair;
-          f[j][1] -= dely*fpair;
-          f[j][2] -= delz*fpair;
-        }
-      }
-    }
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairLJCutSoft::compute_outer(int eflag, int vflag)
-{
-  int i,j,ii,jj,inum,jnum,itype,jtype;
-  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
-  double rsq,forcelj,factor_lj,rsw;
-  double denlj, r4sig6;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  evdwl = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = 0;
-
-  double **x = atom->x;
-  double **f = atom->f;
-  int *type = atom->type;
-  int nlocal = atom->nlocal;
-  double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
-
-  inum = listouter->inum;
-  ilist = listouter->ilist;
-  numneigh = listouter->numneigh;
-  firstneigh = listouter->firstneigh;
-
-  double cut_in_off = cut_respa[2];
-  double cut_in_on = cut_respa[3];
-
-  double cut_in_diff = cut_in_on - cut_in_off;
-  double cut_in_off_sq = cut_in_off*cut_in_off;
-  double cut_in_on_sq = cut_in_on*cut_in_on;
-
-  // loop over neighbors of my atoms
-
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = type[i];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      factor_lj = special_lj[sbmask(j)];
-      j &= NEIGHMASK;
-
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
-      jtype = type[j];
-
-      if (rsq < cutsq[itype][jtype]) {
-        if (rsq > cut_in_off_sq) {
-
-          r4sig6 = rsq*rsq / lj2[itype][jtype];
-          denlj = lj3[itype][jtype] + rsq*r4sig6;
-          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-            (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-
-          fpair = factor_lj*forcelj;
-
-          if (rsq < cut_in_on_sq) {
-            rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
-            fpair *= rsw*rsw*(3.0 - 2.0*rsw);
-          }
-
-          f[i][0] += delx*fpair;
-          f[i][1] += dely*fpair;
-          f[i][2] += delz*fpair;
-          if (newton_pair || j < nlocal) {
-            f[j][0] -= delx*fpair;
-            f[j][1] -= dely*fpair;
-            f[j][2] -= delz*fpair;
-          }
-        }
-
-        if (eflag) {
-          evdwl = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
-            (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
-          evdwl *= factor_lj;
-        }
-
-        if (vflag) {
-          if (rsq <= cut_in_off_sq) {
-            r4sig6 = rsq*rsq / lj2[itype][jtype];
-            denlj = lj3[itype][jtype] + rsq*r4sig6;
-            forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-              (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-            fpair = factor_lj*forcelj;
-          } else if (rsq < cut_in_on_sq)
-            fpair = factor_lj*forcelj;
-        }
-
-        if (evflag) ev_tally(i,j,nlocal,newton_pair,
-                             evdwl,0.0,fpair,delx,dely,delz);
-      }
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   allocate all arrays
-------------------------------------------------------------------------- */
-
-void PairLJCutSoft::allocate()
-{
-  allocated = 1;
-  int n = atom->ntypes;
-
-  memory->create(setflag,n+1,n+1,"pair:setflag");
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  memory->create(cutsq,n+1,n+1,"pair:cutsq");
-
-  memory->create(cut,n+1,n+1,"pair:cut");
-  memory->create(epsilon,n+1,n+1,"pair:epsilon");
-  memory->create(sigma,n+1,n+1,"pair:sigma");
-  memory->create(lambda,n+1,n+1,"pair:lambda");
-  memory->create(lj1,n+1,n+1,"pair:lj1");
-  memory->create(lj2,n+1,n+1,"pair:lj2");
-  memory->create(lj3,n+1,n+1,"pair:lj3");
-  memory->create(offset,n+1,n+1,"pair:offset");
-}
-
-/* ----------------------------------------------------------------------
-   global settings
-------------------------------------------------------------------------- */
-
-void PairLJCutSoft::settings(int narg, char **arg)
-{
-  if (narg != 3) error->all(FLERR,"Illegal pair_style command");
-
-  nlambda = force->numeric(FLERR,arg[0]);
-  alphalj = force->numeric(FLERR,arg[1]);
-
-  cut_global = force->numeric(FLERR,arg[2]);
-
-  // reset cutoffs that have been explicitly set
-
-  if (allocated) {
-    int i,j;
-    for (i = 1; i <= atom->ntypes; i++)
-      for (j = i+1; j <= atom->ntypes; j++)
-        if (setflag[i][j]) cut[i][j] = cut_global;
-  }
-}
-
-/* ----------------------------------------------------------------------
-   set coeffs for one or more type pairs
-------------------------------------------------------------------------- */
-
-void PairLJCutSoft::coeff(int narg, char **arg)
-{
-  if (narg < 5 || narg > 6)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-  if (!allocated) allocate();
-
-  int ilo,ihi,jlo,jhi;
-  force->bounds(arg[0],atom->ntypes,ilo,ihi);
-  force->bounds(arg[1],atom->ntypes,jlo,jhi);
-
-  double epsilon_one = force->numeric(FLERR,arg[2]);
-  double sigma_one = force->numeric(FLERR,arg[3]);
-  double lambda_one = force->numeric(FLERR,arg[4]);
-
-  double cut_one = cut_global;
-  if (narg == 6) cut_one = force->numeric(FLERR,arg[5]);
-
-  int count = 0;
-  for (int i = ilo; i <= ihi; i++) {
-    for (int j = MAX(jlo,i); j <= jhi; j++) {
-      epsilon[i][j] = epsilon_one;
-      sigma[i][j] = sigma_one;
-      lambda[i][j] = lambda_one;
-      cut[i][j] = cut_one;
-      setflag[i][j] = 1;
-      count++;
-    }
-  }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
-}
-
-/* ----------------------------------------------------------------------
-   init specific to this pair style
-------------------------------------------------------------------------- */
-
-void PairLJCutSoft::init_style()
-{
-  // request regular or rRESPA neighbor lists
-
-  int irequest;
-
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
-    int respa = 0;
-    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
-    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
-
-    if (respa == 0) irequest = neighbor->request(this,instance_me);
-    else if (respa == 1) {
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 1;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 3;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respaouter = 1;
-    } else {
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 1;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 2;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respamiddle = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 3;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respaouter = 1;
-    }
-
-  } else irequest = neighbor->request(this,instance_me);
-
-  // set rRESPA cutoffs
-
-  if (strstr(update->integrate_style,"respa") &&
-      ((Respa *) update->integrate)->level_inner >= 0)
-    cut_respa = ((Respa *) update->integrate)->cutoff;
-  else cut_respa = NULL;
-
-}
-
-/* ----------------------------------------------------------------------
-   neighbor callback to inform pair style of neighbor list to use
-   regular or rRESPA
-------------------------------------------------------------------------- */
-
-void PairLJCutSoft::init_list(int id, NeighList *ptr)
-{
-  if (id == 0) list = ptr;
-  else if (id == 1) listinner = ptr;
-  else if (id == 2) listmiddle = ptr;
-  else if (id == 3) listouter = ptr;
-}
-
-/* ----------------------------------------------------------------------
-   init for one type pair i,j and corresponding j,i
-------------------------------------------------------------------------- */
-
-double PairLJCutSoft::init_one(int i, int j)
-{
-  if (setflag[i][j] == 0) {
-    epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j],
-                               sigma[i][i],sigma[j][j]);
-    sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
-    cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
-  }
-
-  lj1[i][j] = pow(lambda[i][j], nlambda);
-  lj2[i][j] = pow(sigma[i][j], 6.0);
-  lj3[i][j] = alphalj * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]);
-
-  if (offset_flag) {
-    double denlj = lj3[i][j] + pow(cut[i][j] / sigma[i][j], 6.0);
-    offset[i][j] = lj1[i][j] * 4.0 * epsilon[i][j] * (1.0/(denlj*denlj) - 1.0/denlj);
-  } else offset[i][j] = 0.0;
-
-  epsilon[j][i] = epsilon[i][j];
-  sigma[j][i] = sigma[i][j];
-  lambda[j][i] = lambda[i][j];
-  lj1[j][i] = lj1[i][j];
-  lj2[j][i] = lj2[i][j];
-  lj3[j][i] = lj3[i][j];
-  offset[j][i] = offset[i][j];
-
-  // check interior rRESPA cutoff
-
-  if (cut_respa && cut[i][j] < cut_respa[3])
-    error->all(FLERR,"Pair cutoff < Respa interior cutoff");
-
-  // compute I,J contribution to long-range tail correction
-  // count total # of atoms of type I and J via Allreduce
-
-  if (tail_flag) {
-    int *type = atom->type;
-    int nlocal = atom->nlocal;
-
-    double count[2],all[2];
-    count[0] = count[1] = 0.0;
-    for (int k = 0; k < nlocal; k++) {
-      if (type[k] == i) count[0] += 1.0;
-      if (type[k] == j) count[1] += 1.0;
-    }
-    MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world);
-
-    double sig2 = sigma[i][j]*sigma[i][j];
-    double sig6 = sig2*sig2*sig2;
-    double rc3 = cut[i][j]*cut[i][j]*cut[i][j];
-    double rc6 = rc3*rc3;
-    double rc9 = rc3*rc6;
-    etail_ij = 8.0*MY_PI*all[0]*all[1]* lj1[i][j] * epsilon[i][j] *
-      sig6 * (sig6 - 3.0*rc6) / (9.0*rc9);
-    ptail_ij = 16.0*MY_PI*all[0]*all[1]* lj1[i][j] * epsilon[i][j] *
-      sig6 * (2.0*sig6 - 3.0*rc6) / (9.0*rc9);
-  }
-
-  return cut[i][j];
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairLJCutSoft::write_restart(FILE *fp)
-{
-  write_restart_settings(fp);
-
-  int i,j;
-  for (i = 1; i <= atom->ntypes; i++)
-    for (j = i; j <= atom->ntypes; j++) {
-      fwrite(&setflag[i][j],sizeof(int),1,fp);
-      if (setflag[i][j]) {
-        fwrite(&epsilon[i][j],sizeof(double),1,fp);
-        fwrite(&sigma[i][j],sizeof(double),1,fp);
-        fwrite(&lambda[i][j],sizeof(double),1,fp);
-        fwrite(&cut[i][j],sizeof(double),1,fp);
-      }
-    }
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairLJCutSoft::read_restart(FILE *fp)
-{
-  read_restart_settings(fp);
-  allocate();
-
-  int i,j;
-  int me = comm->me;
-  for (i = 1; i <= atom->ntypes; i++)
-    for (j = i; j <= atom->ntypes; j++) {
-      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
-      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
-      if (setflag[i][j]) {
-        if (me == 0) {
-          fread(&epsilon[i][j],sizeof(double),1,fp);
-          fread(&sigma[i][j],sizeof(double),1,fp);
-          fread(&lambda[i][j],sizeof(double),1,fp);
-          fread(&cut[i][j],sizeof(double),1,fp);
-        }
-        MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
-        MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
-        MPI_Bcast(&lambda[i][j],1,MPI_DOUBLE,0,world);
-        MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
-      }
-    }
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairLJCutSoft::write_restart_settings(FILE *fp)
-{
-  fwrite(&nlambda,sizeof(double),1,fp);
-  fwrite(&alphalj,sizeof(double),1,fp);
-
-  fwrite(&cut_global,sizeof(double),1,fp);
-  fwrite(&offset_flag,sizeof(int),1,fp);
-  fwrite(&mix_flag,sizeof(int),1,fp);
-  fwrite(&tail_flag,sizeof(int),1,fp);
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairLJCutSoft::read_restart_settings(FILE *fp)
-{
-  int me = comm->me;
-  if (me == 0) {
-    fread(&nlambda,sizeof(double),1,fp);
-    fread(&alphalj,sizeof(double),1,fp);
-
-    fread(&cut_global,sizeof(double),1,fp);
-    fread(&offset_flag,sizeof(int),1,fp);
-    fread(&mix_flag,sizeof(int),1,fp);
-    fread(&tail_flag,sizeof(int),1,fp);
-  }
-  MPI_Bcast(&nlambda,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&alphalj,1,MPI_DOUBLE,0,world);
-
-  MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
-  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
-  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
-  MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes to data file
-------------------------------------------------------------------------- */
-
-void PairLJCutSoft::write_data(FILE *fp)
-{
-  for (int i = 1; i <= atom->ntypes; i++)
-    fprintf(fp,"%d %g %g %g\n",i,epsilon[i][i],sigma[i][i],lambda[i][i]);
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes all pairs to data file
-------------------------------------------------------------------------- */
-
-void PairLJCutSoft::write_data_all(FILE *fp)
-{
-  for (int i = 1; i <= atom->ntypes; i++)
-    for (int j = i; j <= atom->ntypes; j++)
-      fprintf(fp,"%d %d %g %g %g %g\n",i,j,epsilon[i][j],sigma[i][j],
-              lambda[i][j],cut[i][j]);
-}
-
-/* ---------------------------------------------------------------------- */
-
-double PairLJCutSoft::single(int i, int j, int itype, int jtype, double rsq,
-                         double factor_coul, double factor_lj,
-                         double &fforce)
-{
-  double forcelj,philj;
-  double r4sig6, denlj;
-
-  if (rsq < cutsq[itype][jtype]) {
-    r4sig6 = rsq*rsq / lj2[itype][jtype];
-    denlj = lj3[itype][jtype] + rsq*r4sig6;
-    forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
-      (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
-  } else forcelj = 0.0;
-  fforce = factor_lj*forcelj;
-
-  if (rsq < cutsq[itype][jtype]) {
-    philj = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
-      (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
-  } else philj = 0.0;
-
-  return factor_lj*philj;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void *PairLJCutSoft::extract(const char *str, int &dim)
-{
-  dim = 2;
-  if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
-  if (strcmp(str,"sigma") == 0) return (void *) sigma;
-  if (strcmp(str,"lambda") == 0) return (void *) lambda;
-  return NULL;
-}
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Paul Crozier (SNL)
+   Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "pair_lj_cut_soft.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "integrate.h"
+#include "respa.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+/* ---------------------------------------------------------------------- */
+
+PairLJCutSoft::PairLJCutSoft(LAMMPS *lmp) : Pair(lmp)
+{
+  respa_enable = 1;
+  writedata = 1;
+  allocated = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairLJCutSoft::~PairLJCutSoft()
+{
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut);
+    memory->destroy(epsilon);
+    memory->destroy(sigma);
+    memory->destroy(lambda);
+    memory->destroy(lj1);
+    memory->destroy(lj2);
+    memory->destroy(lj3);
+    memory->destroy(offset);
+    allocated=0;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJCutSoft::compute(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
+  double rsq,forcelj,factor_lj;
+  double denlj, r4sig6;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+
+        r4sig6 = rsq*rsq / lj2[itype][jtype];
+        denlj = lj3[itype][jtype] + rsq*r4sig6;
+        forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+          (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+
+        fpair = factor_lj*forcelj;
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+
+        if (eflag) {
+          evdwl = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
+            (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
+          evdwl *= factor_lj;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,0.0,fpair,delx,dely,delz);
+      }
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJCutSoft::compute_inner()
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,fpair;
+  double rsq,forcelj,factor_lj,rsw;
+  double denlj, r4sig6;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+
+  inum = listinner->inum;
+  ilist = listinner->ilist;
+  numneigh = listinner->numneigh;
+  firstneigh = listinner->firstneigh;
+
+  double cut_out_on = cut_respa[0];
+  double cut_out_off = cut_respa[1];
+
+  double cut_out_diff = cut_out_off - cut_out_on;
+  double cut_out_on_sq = cut_out_on*cut_out_on;
+  double cut_out_off_sq = cut_out_off*cut_out_off;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+
+      if (rsq < cut_out_off_sq) {
+        jtype = type[j];
+
+        r4sig6 = rsq*rsq / lj2[itype][jtype];
+        denlj = lj3[itype][jtype] + rsq*r4sig6;
+        forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+          (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+
+        fpair = factor_lj*forcelj;
+
+        if (rsq > cut_out_on_sq) {
+          rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
+          fpair *= 1.0 - rsw*rsw*(3.0 - 2.0*rsw);
+        }
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJCutSoft::compute_middle()
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,fpair;
+  double rsq,forcelj,factor_lj,rsw;
+  double denlj, r4sig6;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+
+  inum = listmiddle->inum;
+  ilist = listmiddle->ilist;
+  numneigh = listmiddle->numneigh;
+  firstneigh = listmiddle->firstneigh;
+
+  double cut_in_off = cut_respa[0];
+  double cut_in_on = cut_respa[1];
+  double cut_out_on = cut_respa[2];
+  double cut_out_off = cut_respa[3];
+
+  double cut_in_diff = cut_in_on - cut_in_off;
+  double cut_out_diff = cut_out_off - cut_out_on;
+  double cut_in_off_sq = cut_in_off*cut_in_off;
+  double cut_in_on_sq = cut_in_on*cut_in_on;
+  double cut_out_on_sq = cut_out_on*cut_out_on;
+  double cut_out_off_sq = cut_out_off*cut_out_off;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+
+      if (rsq < cut_out_off_sq && rsq > cut_in_off_sq) {
+        jtype = type[j];
+
+        r4sig6 = rsq*rsq / lj2[itype][jtype];
+        denlj = lj3[itype][jtype] + rsq*r4sig6;
+        forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+          (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+
+        fpair = factor_lj*forcelj;
+
+        if (rsq < cut_in_on_sq) {
+          rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
+          fpair *= rsw*rsw*(3.0 - 2.0*rsw);
+        }
+        if (rsq > cut_out_on_sq) {
+          rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
+          fpair *= 1.0 + rsw*rsw*(2.0*rsw - 3.0);
+        }
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJCutSoft::compute_outer(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
+  double rsq,forcelj,factor_lj,rsw;
+  double denlj, r4sig6;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+
+  inum = listouter->inum;
+  ilist = listouter->ilist;
+  numneigh = listouter->numneigh;
+  firstneigh = listouter->firstneigh;
+
+  double cut_in_off = cut_respa[2];
+  double cut_in_on = cut_respa[3];
+
+  double cut_in_diff = cut_in_on - cut_in_off;
+  double cut_in_off_sq = cut_in_off*cut_in_off;
+  double cut_in_on_sq = cut_in_on*cut_in_on;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+        if (rsq > cut_in_off_sq) {
+
+          r4sig6 = rsq*rsq / lj2[itype][jtype];
+          denlj = lj3[itype][jtype] + rsq*r4sig6;
+          forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+            (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+
+          fpair = factor_lj*forcelj;
+
+          if (rsq < cut_in_on_sq) {
+            rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
+            fpair *= rsw*rsw*(3.0 - 2.0*rsw);
+          }
+
+          f[i][0] += delx*fpair;
+          f[i][1] += dely*fpair;
+          f[i][2] += delz*fpair;
+          if (newton_pair || j < nlocal) {
+            f[j][0] -= delx*fpair;
+            f[j][1] -= dely*fpair;
+            f[j][2] -= delz*fpair;
+          }
+        }
+
+        if (eflag) {
+          evdwl = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
+            (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
+          evdwl *= factor_lj;
+        }
+
+        if (vflag) {
+          if (rsq <= cut_in_off_sq) {
+            r4sig6 = rsq*rsq / lj2[itype][jtype];
+            denlj = lj3[itype][jtype] + rsq*r4sig6;
+            forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+              (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+            fpair = factor_lj*forcelj;
+          } else if (rsq < cut_in_on_sq)
+            fpair = factor_lj*forcelj;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,0.0,fpair,delx,dely,delz);
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairLJCutSoft::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+
+  memory->create(cut,n+1,n+1,"pair:cut");
+  memory->create(epsilon,n+1,n+1,"pair:epsilon");
+  memory->create(sigma,n+1,n+1,"pair:sigma");
+  memory->create(lambda,n+1,n+1,"pair:lambda");
+  memory->create(lj1,n+1,n+1,"pair:lj1");
+  memory->create(lj2,n+1,n+1,"pair:lj2");
+  memory->create(lj3,n+1,n+1,"pair:lj3");
+  memory->create(offset,n+1,n+1,"pair:offset");
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairLJCutSoft::settings(int narg, char **arg)
+{
+  if (narg != 3) error->all(FLERR,"Illegal pair_style command");
+
+  nlambda = force->numeric(FLERR,arg[0]);
+  alphalj = force->numeric(FLERR,arg[1]);
+
+  cut_global = force->numeric(FLERR,arg[2]);
+
+  // reset cutoffs that have been explicitly set
+
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++)
+      for (j = i+1; j <= atom->ntypes; j++)
+        if (setflag[i][j]) cut[i][j] = cut_global;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairLJCutSoft::coeff(int narg, char **arg)
+{
+  if (narg < 5 || narg > 6)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi;
+  force->bounds(arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(arg[1],atom->ntypes,jlo,jhi);
+
+  double epsilon_one = force->numeric(FLERR,arg[2]);
+  double sigma_one = force->numeric(FLERR,arg[3]);
+  double lambda_one = force->numeric(FLERR,arg[4]);
+
+  double cut_one = cut_global;
+  if (narg == 6) cut_one = force->numeric(FLERR,arg[5]);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+      epsilon[i][j] = epsilon_one;
+      sigma[i][j] = sigma_one;
+      lambda[i][j] = lambda_one;
+      cut[i][j] = cut_one;
+      setflag[i][j] = 1;
+      count++;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairLJCutSoft::init_style()
+{
+  // request regular or rRESPA neighbor lists
+
+  int irequest;
+
+  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+
+    if (respa == 0) irequest = neighbor->request(this,instance_me);
+    else if (respa == 1) {
+      irequest = neighbor->request(this,instance_me);
+      neighbor->requests[irequest]->id = 1;
+      neighbor->requests[irequest]->half = 0;
+      neighbor->requests[irequest]->respainner = 1;
+      irequest = neighbor->request(this,instance_me);
+      neighbor->requests[irequest]->id = 3;
+      neighbor->requests[irequest]->half = 0;
+      neighbor->requests[irequest]->respaouter = 1;
+    } else {
+      irequest = neighbor->request(this,instance_me);
+      neighbor->requests[irequest]->id = 1;
+      neighbor->requests[irequest]->half = 0;
+      neighbor->requests[irequest]->respainner = 1;
+      irequest = neighbor->request(this,instance_me);
+      neighbor->requests[irequest]->id = 2;
+      neighbor->requests[irequest]->half = 0;
+      neighbor->requests[irequest]->respamiddle = 1;
+      irequest = neighbor->request(this,instance_me);
+      neighbor->requests[irequest]->id = 3;
+      neighbor->requests[irequest]->half = 0;
+      neighbor->requests[irequest]->respaouter = 1;
+    }
+
+  } else irequest = neighbor->request(this,instance_me);
+
+  // set rRESPA cutoffs
+
+  if (strstr(update->integrate_style,"respa") &&
+      ((Respa *) update->integrate)->level_inner >= 0)
+    cut_respa = ((Respa *) update->integrate)->cutoff;
+  else cut_respa = NULL;
+
+}
+
+/* ----------------------------------------------------------------------
+   neighbor callback to inform pair style of neighbor list to use
+   regular or rRESPA
+------------------------------------------------------------------------- */
+
+void PairLJCutSoft::init_list(int id, NeighList *ptr)
+{
+  if (id == 0) list = ptr;
+  else if (id == 1) listinner = ptr;
+  else if (id == 2) listmiddle = ptr;
+  else if (id == 3) listouter = ptr;
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairLJCutSoft::init_one(int i, int j)
+{
+  if (setflag[i][j] == 0) {
+    epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j],
+                               sigma[i][i],sigma[j][j]);
+    sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
+    cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
+  }
+
+  lj1[i][j] = pow(lambda[i][j], nlambda);
+  lj2[i][j] = pow(sigma[i][j], 6.0);
+  lj3[i][j] = alphalj * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]);
+
+  if (offset_flag) {
+    double denlj = lj3[i][j] + pow(cut[i][j] / sigma[i][j], 6.0);
+    offset[i][j] = lj1[i][j] * 4.0 * epsilon[i][j] * (1.0/(denlj*denlj) - 1.0/denlj);
+  } else offset[i][j] = 0.0;
+
+  epsilon[j][i] = epsilon[i][j];
+  sigma[j][i] = sigma[i][j];
+  lambda[j][i] = lambda[i][j];
+  lj1[j][i] = lj1[i][j];
+  lj2[j][i] = lj2[i][j];
+  lj3[j][i] = lj3[i][j];
+  offset[j][i] = offset[i][j];
+
+  // check interior rRESPA cutoff
+
+  if (cut_respa && cut[i][j] < cut_respa[3])
+    error->all(FLERR,"Pair cutoff < Respa interior cutoff");
+
+  // compute I,J contribution to long-range tail correction
+  // count total # of atoms of type I and J via Allreduce
+
+  if (tail_flag) {
+    int *type = atom->type;
+    int nlocal = atom->nlocal;
+
+    double count[2],all[2];
+    count[0] = count[1] = 0.0;
+    for (int k = 0; k < nlocal; k++) {
+      if (type[k] == i) count[0] += 1.0;
+      if (type[k] == j) count[1] += 1.0;
+    }
+    MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world);
+
+    double sig2 = sigma[i][j]*sigma[i][j];
+    double sig6 = sig2*sig2*sig2;
+    double rc3 = cut[i][j]*cut[i][j]*cut[i][j];
+    double rc6 = rc3*rc3;
+    double rc9 = rc3*rc6;
+    etail_ij = 8.0*MY_PI*all[0]*all[1]* lj1[i][j] * epsilon[i][j] *
+      sig6 * (sig6 - 3.0*rc6) / (9.0*rc9);
+    ptail_ij = 16.0*MY_PI*all[0]*all[1]* lj1[i][j] * epsilon[i][j] *
+      sig6 * (2.0*sig6 - 3.0*rc6) / (9.0*rc9);
+  }
+
+  return cut[i][j];
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJCutSoft::write_restart(FILE *fp)
+{
+  write_restart_settings(fp);
+
+  int i,j;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      fwrite(&setflag[i][j],sizeof(int),1,fp);
+      if (setflag[i][j]) {
+        fwrite(&epsilon[i][j],sizeof(double),1,fp);
+        fwrite(&sigma[i][j],sizeof(double),1,fp);
+        fwrite(&lambda[i][j],sizeof(double),1,fp);
+        fwrite(&cut[i][j],sizeof(double),1,fp);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairLJCutSoft::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+  allocate();
+
+  int i,j;
+  int me = comm->me;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+      if (setflag[i][j]) {
+        if (me == 0) {
+          fread(&epsilon[i][j],sizeof(double),1,fp);
+          fread(&sigma[i][j],sizeof(double),1,fp);
+          fread(&lambda[i][j],sizeof(double),1,fp);
+          fread(&cut[i][j],sizeof(double),1,fp);
+        }
+        MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&lambda[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJCutSoft::write_restart_settings(FILE *fp)
+{
+  fwrite(&nlambda,sizeof(double),1,fp);
+  fwrite(&alphalj,sizeof(double),1,fp);
+
+  fwrite(&cut_global,sizeof(double),1,fp);
+  fwrite(&offset_flag,sizeof(int),1,fp);
+  fwrite(&mix_flag,sizeof(int),1,fp);
+  fwrite(&tail_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairLJCutSoft::read_restart_settings(FILE *fp)
+{
+  int me = comm->me;
+  if (me == 0) {
+    fread(&nlambda,sizeof(double),1,fp);
+    fread(&alphalj,sizeof(double),1,fp);
+
+    fread(&cut_global,sizeof(double),1,fp);
+    fread(&offset_flag,sizeof(int),1,fp);
+    fread(&mix_flag,sizeof(int),1,fp);
+    fread(&tail_flag,sizeof(int),1,fp);
+  }
+  MPI_Bcast(&nlambda,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&alphalj,1,MPI_DOUBLE,0,world);
+
+  MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairLJCutSoft::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    fprintf(fp,"%d %g %g %g\n",i,epsilon[i][i],sigma[i][i],lambda[i][i]);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairLJCutSoft::write_data_all(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    for (int j = i; j <= atom->ntypes; j++)
+      fprintf(fp,"%d %d %g %g %g %g\n",i,j,epsilon[i][j],sigma[i][j],
+              lambda[i][j],cut[i][j]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairLJCutSoft::single(int i, int j, int itype, int jtype, double rsq,
+                         double factor_coul, double factor_lj,
+                         double &fforce)
+{
+  double forcelj,philj;
+  double r4sig6, denlj;
+
+  if (rsq < cutsq[itype][jtype]) {
+    r4sig6 = rsq*rsq / lj2[itype][jtype];
+    denlj = lj3[itype][jtype] + rsq*r4sig6;
+    forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * 
+      (48.0*r4sig6/(denlj*denlj*denlj) - 24.0*r4sig6/(denlj*denlj));
+  } else forcelj = 0.0;
+  fforce = factor_lj*forcelj;
+
+  if (rsq < cutsq[itype][jtype]) {
+    philj = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] * 
+      (1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];
+  } else philj = 0.0;
+
+  return factor_lj*philj;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *PairLJCutSoft::extract(const char *str, int &dim)
+{
+  dim = 2;
+  if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
+  if (strcmp(str,"sigma") == 0) return (void *) sigma;
+  if (strcmp(str,"lambda") == 0) return (void *) lambda;
+  return NULL;
+}
-- 
GitLab


From 4a0ba2126e106ac51228657ebd09e1e6b516a52c Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 2 Feb 2015 21:37:12 +0000
Subject: [PATCH 168/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13019
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/comm.cpp      |  5 +++++
 src/read_data.cpp | 21 +++++++++++++++++++++
 2 files changed, 26 insertions(+)

diff --git a/src/comm.cpp b/src/comm.cpp
index bf20d61fd0..df8b73110e 100644
--- a/src/comm.cpp
+++ b/src/comm.cpp
@@ -559,6 +559,11 @@ int Comm::coord2proc(double *x, int &igx, int &igy, int &igz)
   double *prd = domain->prd;
   double *boxlo = domain->boxlo;
 
+  // initialize triclinic b/c coord2proc can be called before Comm::init()
+  // via Irregular::migrate_atoms()
+
+  triclinic = domain->triclinic;
+
   if (layout == LAYOUT_UNIFORM) {
     if (triclinic == 0) {
       igx = static_cast<int> (procgrid[0] * (x[0]-boxlo[0]) / prd[0]);
diff --git a/src/read_data.cpp b/src/read_data.cpp
index 7fe63f1cc1..6f8322f828 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -589,6 +589,27 @@ void ReadData::command(int narg, char **arg)
   //   in case data file re-defined them
 
   if (atom->molecular == 2) atom->avec->onemols[0]->check_attributes(1);
+
+  // shrink-wrap the box if necessary and move atoms to new procs
+  // if atoms are lost is b/c data file box was far from shrink-wrapped
+  // do not use irregular() comm, which would not lose atoms,
+  //   b/c then user could specify data file box as far too big and empty
+
+  if (domain->nonperiodic == 2) {
+    if (domain->triclinic) domain->x2lamda(atom->nlocal);
+    domain->reset_box();
+    comm->init();
+    comm->setup();
+    comm->exchange();
+    if (domain->triclinic) domain->lamda2x(atom->nlocal);
+
+    bigint natoms;
+    bigint nblocal = atom->nlocal;
+    MPI_Allreduce(&nblocal,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
+    if (natoms != atom->natoms)
+      error->all(FLERR,
+                 "Read_data shrink wrap did not assign all atoms correctly");
+  }
 }
 
 /* ----------------------------------------------------------------------
-- 
GitLab


From 7d6537c3926f2a8a6918907575c07e7a0a9588fb Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 2 Feb 2015 21:40:14 +0000
Subject: [PATCH 169/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13020
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/read_data.html | 5 +++--
 doc/read_data.txt  | 5 +++--
 2 files changed, 6 insertions(+), 4 deletions(-)

diff --git a/doc/read_data.html b/doc/read_data.html
index c09046448f..072c396b30 100644
--- a/doc/read_data.html
+++ b/doc/read_data.html
@@ -200,8 +200,9 @@ specified box size to layout the 3d grid of processors.  A huge
 "fixed" boundary conditions (see the <A HREF = "boundary.html">boundary</A>
 command).  When using "shrink-wrap" boundary conditions (see the
 <A HREF = "boundary.html">boundary</A> command), a huge (mostly empty) box may cause
-a parallel simulation to lose atoms the first time that LAMMPS
-shrink-wraps the box around the atoms.
+a parallel simulation to lose atoms when LAMMPS shrink-wraps the box
+around the atoms.  The read_data command will generate an error
+in this case.
 </P>
 <P>The "extra bond per atom" setting (angle, dihedral, improper) is only
 needed if new bonds (angles, dihedrals, impropers) will be added to
diff --git a/doc/read_data.txt b/doc/read_data.txt
index 4877ad61c3..ab37632215 100644
--- a/doc/read_data.txt
+++ b/doc/read_data.txt
@@ -194,8 +194,9 @@ specified box size to layout the 3d grid of processors.  A huge
 "fixed" boundary conditions (see the "boundary"_boundary.html
 command).  When using "shrink-wrap" boundary conditions (see the
 "boundary"_boundary.html command), a huge (mostly empty) box may cause
-a parallel simulation to lose atoms the first time that LAMMPS
-shrink-wraps the box around the atoms.
+a parallel simulation to lose atoms when LAMMPS shrink-wraps the box
+around the atoms.  The read_data command will generate an error
+in this case.
 
 The "extra bond per atom" setting (angle, dihedral, improper) is only
 needed if new bonds (angles, dihedrals, impropers) will be added to
-- 
GitLab


From 52bdcffbd274ec8264b3c002511e7ffefc36a5b2 Mon Sep 17 00:00:00 2001
From: pscrozi <pscrozi@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 2 Feb 2015 22:38:40 +0000
Subject: [PATCH 170/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13021
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MC/fix_atom_swap.cpp | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp
index 598530c169..fca92d13da 100644
--- a/src/MC/fix_atom_swap.cpp
+++ b/src/MC/fix_atom_swap.cpp
@@ -102,6 +102,8 @@ FixAtomSwap::FixAtomSwap(LAMMPS *lmp, int narg, char **arg) :
 
   atom_swap_nmax = 0;
   local_swap_atom_list = NULL;
+  local_swap_iatom_list = NULL;
+  local_swap_jatom_list = NULL;
 
   // set comm size needed by this Fix
 
@@ -121,6 +123,7 @@ void FixAtomSwap::options(int narg, char **arg)
   regionflag = 0; 
   conserve_ke_flag = 1;
   semi_grand_flag = 0;
+  ndeltamutypes = 0;
   iregion = -1; 
   
   int iarg = 0;
@@ -160,7 +163,6 @@ void FixAtomSwap::options(int narg, char **arg)
     } else if (strcmp(arg[iarg],"delta_mu") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix atom/swap command");
       iarg++;
-      ndeltamutypes = 0;
       while (iarg < narg) {
         if (isalpha(arg[iarg][0])) break;
         delta_mu[ndeltamutypes+2] = force->numeric(FLERR,arg[iarg]);
-- 
GitLab


From 4677f0813bd056b2483b376ecd02b3e6073f5ca7 Mon Sep 17 00:00:00 2001
From: pscrozi <pscrozi@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 3 Feb 2015 16:00:39 +0000
Subject: [PATCH 171/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13022
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MC/fix_atom_swap.cpp | 14 +++++++++++---
 src/MC/fix_atom_swap.h   |  1 +
 2 files changed, 12 insertions(+), 3 deletions(-)

diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp
index fca92d13da..68c913fda1 100644
--- a/src/MC/fix_atom_swap.cpp
+++ b/src/MC/fix_atom_swap.cpp
@@ -89,6 +89,10 @@ FixAtomSwap::FixAtomSwap(LAMMPS *lmp, int narg, char **arg) :
   // random number generator, same for all procs
 
   random_equal = new RanPark(lmp,seed);
+
+  // random number generator, not the same for all procs
+
+  random_unequal = new RanPark(lmp,seed);
   
   // set up reneighboring
 
@@ -124,6 +128,7 @@ void FixAtomSwap::options(int narg, char **arg)
   conserve_ke_flag = 1;
   semi_grand_flag = 0;
   ndeltamutypes = 0;
+  nswaptypes = 0;
   iregion = -1; 
   
   int iarg = 0;
@@ -154,7 +159,6 @@ void FixAtomSwap::options(int narg, char **arg)
       if (iarg+3 > narg) error->all(FLERR,"Illegal fix atom/swap command");
       iarg++;
       memory->create(type_list,atom->ntypes,"atom/swap:type_list");
-      nswaptypes = 0;
       while (iarg < narg) {
         if (isalpha(arg[iarg][0])) break;
         type_list[nswaptypes++] = force->numeric(FLERR,arg[iarg]);
@@ -183,6 +187,7 @@ FixAtomSwap::~FixAtomSwap()
   memory->destroy(sqrt_mass_ratio);
   if (regionflag) delete [] idregion;
   delete random_equal;
+  delete random_unequal;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -321,11 +326,11 @@ int FixAtomSwap::attempt_semi_grand()
 
   int i = pick_semi_grand_atom();
   if (i >= 0) {
-    jswaptype = static_cast<int> (nswaptypes*random_equal->uniform());
+    jswaptype = static_cast<int> (nswaptypes*random_unequal->uniform());
     jtype = type_list[jswaptype];
     itype = atom->type[i];
     while (itype == jtype) {
-      jswaptype = static_cast<int> (nswaptypes*random_equal->uniform());
+      jswaptype = static_cast<int> (nswaptypes*random_unequal->uniform());
       jtype = type_list[jswaptype];
     }
     atom->type[i] = jtype;
@@ -746,6 +751,9 @@ void FixAtomSwap::restart(char *buf)
 
   seed = static_cast<int> (list[n++]);
   random_equal->reset(seed);
+ 
+  seed = static_cast<int> (list[n++]);
+  random_unequal->reset(seed);
 
   next_reneighbor = static_cast<int> (list[n++]);
 }
diff --git a/src/MC/fix_atom_swap.h b/src/MC/fix_atom_swap.h
index c94f57ac86..0ad11d500a 100644
--- a/src/MC/fix_atom_swap.h
+++ b/src/MC/fix_atom_swap.h
@@ -81,6 +81,7 @@ class FixAtomSwap : public Fix {
   int *local_swap_atom_list;
 
   class RanPark *random_equal;
+  class RanPark *random_unequal;
   
   class Compute *c_pe;
 
-- 
GitLab


From ba373d0df9e42c7345296631f31b5d63ff59a0e0 Mon Sep 17 00:00:00 2001
From: pscrozi <pscrozi@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 3 Feb 2015 16:10:47 +0000
Subject: [PATCH 172/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13023
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MC/fix_atom_swap.cpp | 12 +++++++++---
 1 file changed, 9 insertions(+), 3 deletions(-)

diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp
index 68c913fda1..2c4d028e88 100644
--- a/src/MC/fix_atom_swap.cpp
+++ b/src/MC/fix_atom_swap.cpp
@@ -354,9 +354,15 @@ int FixAtomSwap::attempt_semi_grand()
   
   double energy_after = energy_full();
 
-  if (random_equal->uniform() < 
-      exp(-beta*(energy_after - energy_before + 
-              delta_mu[jtype] - delta_mu[itype]))) {
+  int success = 0;
+  if ((i >= 0) and (random_equal->uniform() < 
+      exp(-beta*(energy_after - energy_before) +
+              delta_mu[jtype] - delta_mu[itype]))) success = 1;
+  
+  int success_all = 0;
+  MPI_Allreduce(&success,&success_all,1,MPI_INT,MPI_MAX,world);
+  
+  if (success_all) {
     update_semi_grand_atoms_list();
     energy_stored = energy_after;
     if (conserve_ke_flag) {
-- 
GitLab


From 232f1b38804160483df258584ad14b7f27a2e881 Mon Sep 17 00:00:00 2001
From: pscrozi <pscrozi@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 3 Feb 2015 16:37:54 +0000
Subject: [PATCH 173/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13024
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MC/fix_gcmc.cpp | 17 +++++++++++++----
 1 file changed, 13 insertions(+), 4 deletions(-)

diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp
index c06d0b7805..4831eac832 100644
--- a/src/MC/fix_gcmc.cpp
+++ b/src/MC/fix_gcmc.cpp
@@ -1198,6 +1198,8 @@ void FixGCMC::attempt_atomic_translation_full()
   double **x = atom->x;
   double xtmp[3];
   
+  xtmp[0] = xtmp[1] = xtmp[2] = 0.0;
+  
   tagint tmptag = -1;
     
   if (i >= 0) {
@@ -1245,11 +1247,18 @@ void FixGCMC::attempt_atomic_translation_full()
     energy_stored = energy_after;
     ntranslation_successes += 1.0;
   } else {
+  
+    tagint tmptag_all;
+    MPI_Allreduce(&tmptag,&tmptag_all,1,MPI_LMP_TAGINT,MPI_MAX,world);
+    
+    double xtmp_all[3];
+    MPI_Allreduce(&xtmp,&xtmp_all,3,MPI_DOUBLE,MPI_SUM,world);
+  
     for (int i = 0; i < atom->nlocal; i++) {
-      if (tmptag == atom->tag[i]) { 
-        x[i][0] = xtmp[0];
-        x[i][1] = xtmp[1];
-        x[i][2] = xtmp[2];
+      if (tmptag_all == atom->tag[i]) { 
+        x[i][0] = xtmp_all[0];
+        x[i][1] = xtmp_all[1];
+        x[i][2] = xtmp_all[2];
       }
     }
     energy_stored = energy_before;
-- 
GitLab


From f27d8d89e0d910c6aa3279c50e7f6b5692b6b3f2 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Feb 2015 16:35:01 +0000
Subject: [PATCH 174/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13025
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/compute_pressure.html    | 12 +++++++++++-
 doc/compute_pressure.txt     | 11 ++++++++++-
 doc/compute_stress_atom.html | 16 ++++++++++++++++
 doc/compute_stress_atom.txt  | 15 +++++++++++++++
 4 files changed, 52 insertions(+), 2 deletions(-)

diff --git a/doc/compute_pressure.html b/doc/compute_pressure.html
index 828a970e51..40eb3c0c07 100644
--- a/doc/compute_pressure.html
+++ b/doc/compute_pressure.html
@@ -59,13 +59,17 @@ second term uses components of the virial tensor:
 <CENTER><IMG SRC = "Eqs/pressure_tensor.jpg">
 </CENTER>
 <P>If no extra keywords are listed, the entire equations above are
-calculated which include a kinetic energy (temperature) term and the
+calculated.  This includes a kinetic energy (temperature) term and the
 virial as the sum of pair, bond, angle, dihedral, improper, kspace
 (long-range), and fix contributions to the force on each atom.  If any
 extra keywords are listed, then only those components are summed to
 compute temperature or ke and/or the virial.  The <I>virial</I> keyword
 means include all terms except the kinetic energy <I>ke</I>.
 </P>
+<P>Details of how LAMMPS computes the virial efficiently for the entire
+system, including the effects of periodic boundary conditions is
+discussed in <A HREF = "#Thompson">(Thompson)</A>.
+</P>
 <P>The temperature and kinetic energy tensor is not calculated by this
 compute, but rather by the temperature compute specified with the
 command.  If the kinetic energy is not included in the pressure, than
@@ -140,4 +144,10 @@ stress/atom</A>,
 </P>
 <P><B>Default:</B> none
 </P>
+<HR>
+
+<A NAME = "Thompson"></A>
+
+<P><B>(Thompson)</B> Thompson, Plimpton, Mattson, J Chem Phys, 131, 154107 (2009).
+</P>
 </HTML>
diff --git a/doc/compute_pressure.txt b/doc/compute_pressure.txt
index 14f95dadb8..21414cb46d 100644
--- a/doc/compute_pressure.txt
+++ b/doc/compute_pressure.txt
@@ -55,13 +55,17 @@ second term uses components of the virial tensor:
 :c,image(Eqs/pressure_tensor.jpg)
 
 If no extra keywords are listed, the entire equations above are
-calculated which include a kinetic energy (temperature) term and the
+calculated.  This includes a kinetic energy (temperature) term and the
 virial as the sum of pair, bond, angle, dihedral, improper, kspace
 (long-range), and fix contributions to the force on each atom.  If any
 extra keywords are listed, then only those components are summed to
 compute temperature or ke and/or the virial.  The {virial} keyword
 means include all terms except the kinetic energy {ke}.
 
+Details of how LAMMPS computes the virial efficiently for the entire
+system, including the effects of periodic boundary conditions is
+discussed in "(Thompson)"_#Thompson.
+
 The temperature and kinetic energy tensor is not calculated by this
 compute, but rather by the temperature compute specified with the
 command.  If the kinetic energy is not included in the pressure, than
@@ -135,3 +139,8 @@ stress/atom"_compute_stress_atom.html,
 "thermo_style"_thermo_style.html,
 
 [Default:] none
+
+:line
+
+:link(Thompson)
+[(Thompson)] Thompson, Plimpton, Mattson, J Chem Phys, 131, 154107 (2009).
diff --git a/doc/compute_stress_atom.html b/doc/compute_stress_atom.html
index ceab89a087..52089c9aef 100644
--- a/doc/compute_stress_atom.html
+++ b/doc/compute_stress_atom.html
@@ -75,6 +75,18 @@ listed, only those terms are summed to compute the tensor.  The
 <P>Note that the stress for each atom is due to its interaction with all
 other atoms in the simulation, not just with other atoms in the group.
 </P>
+<P>Details of how LAMMPS computes the virial for individual atoms for
+either pairwise or manybody potentials, and including the effects of
+periodic boundary conditions is discussed in <A HREF = "#Thompson">(Thompson)</A>.
+The basic idea for manybody potentials is to treat each component of
+the force computation between a small cluster of atoms in the same
+manner as in the formula above for bond, angle, dihedral, etc
+interactions.  Namely the quantity R dot F is summed over the atoms in
+the interaction, with the R vectors unwrapped by periodic boundaries
+so that the cluster of atoms is close together.  The total
+contribution for the cluster interaction is divided evenly among those
+atoms.
+</P>
 <P>The <A HREF = "dihedral_charmm.html">dihedral_style charmm</A> style calculates
 pairwise interactions between 1-4 atoms.  The virial contribution of
 these terms is included in the pair virial, not the dihedral virial.
@@ -153,4 +165,8 @@ options.
 
 <P><B>(Sirk)</B> Sirk, Moore, Brown, J Chem Phys, 138, 064505 (2013).
 </P>
+<A NAME = "Thompson"></A>
+
+<P><B>(Thompson)</B> Thompson, Plimpton, Mattson, J Chem Phys, 131, 154107 (2009).
+</P>
 </HTML>
diff --git a/doc/compute_stress_atom.txt b/doc/compute_stress_atom.txt
index a45f1b3876..35e586068b 100644
--- a/doc/compute_stress_atom.txt
+++ b/doc/compute_stress_atom.txt
@@ -72,6 +72,18 @@ listed, only those terms are summed to compute the tensor.  The
 Note that the stress for each atom is due to its interaction with all
 other atoms in the simulation, not just with other atoms in the group.
 
+Details of how LAMMPS computes the virial for individual atoms for
+either pairwise or manybody potentials, and including the effects of
+periodic boundary conditions is discussed in "(Thompson)"_#Thompson.
+The basic idea for manybody potentials is to treat each component of
+the force computation between a small cluster of atoms in the same
+manner as in the formula above for bond, angle, dihedral, etc
+interactions.  Namely the quantity R dot F is summed over the atoms in
+the interaction, with the R vectors unwrapped by periodic boundaries
+so that the cluster of atoms is close together.  The total
+contribution for the cluster interaction is divided evenly among those
+atoms.
+
 The "dihedral_style charmm"_dihedral_charmm.html style calculates
 pairwise interactions between 1-4 atoms.  The virial contribution of
 these terms is included in the pair virial, not the dihedral virial.
@@ -147,3 +159,6 @@ The per-atom array values will be in pressure*volume
 
 :link(Sirk)
 [(Sirk)] Sirk, Moore, Brown, J Chem Phys, 138, 064505 (2013).
+
+:link(Thompson)
+[(Thompson)] Thompson, Plimpton, Mattson, J Chem Phys, 131, 154107 (2009).
-- 
GitLab


From 616ec749a4efac1fc12cff0ee06660ae6b784925 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Feb 2015 18:08:44 +0000
Subject: [PATCH 175/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13029
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/read_data.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/read_data.cpp b/src/read_data.cpp
index 6f8322f828..5bafc0685e 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -594,12 +594,12 @@ void ReadData::command(int narg, char **arg)
   // if atoms are lost is b/c data file box was far from shrink-wrapped
   // do not use irregular() comm, which would not lose atoms,
   //   b/c then user could specify data file box as far too big and empty
+  // do comm->init() but not comm->setup() b/c pair/neigh cutoffs not yet set
 
   if (domain->nonperiodic == 2) {
     if (domain->triclinic) domain->x2lamda(atom->nlocal);
     domain->reset_box();
     comm->init();
-    comm->setup();
     comm->exchange();
     if (domain->triclinic) domain->lamda2x(atom->nlocal);
 
-- 
GitLab


From f8254f5ae18c020d8a109282c5c1e92163abaf76 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Feb 2015 18:08:59 +0000
Subject: [PATCH 176/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13030
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/fix_shear_history.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/fix_shear_history.cpp b/src/fix_shear_history.cpp
index 96461d2930..3f6353dd11 100644
--- a/src/fix_shear_history.cpp
+++ b/src/fix_shear_history.cpp
@@ -134,7 +134,7 @@ void FixShearHistory::allocate_pages()
    only invoke pre_exchange() if neigh list stores more current history info
      than npartner/partner arrays in this fix
    that will only be case if pair->compute() has been invoked since
-     update of npartner/npartner
+     update of npartner/partner
    this logic avoids 2 problems:
      run 100; write_restart; run 100
        setup_pre_exchange is called twice (by write_restart and 2nd run setup)
-- 
GitLab


From 75d4c092bb5508e4b073484aec48f8d1e5099b9b Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Feb 2015 18:13:22 +0000
Subject: [PATCH 177/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13031
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index 1971c0c14b..f850173f97 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "30 Jan 2015"
+#define LAMMPS_VERSION "1 Feb 2015"
-- 
GitLab


From a695874c7ff0a4e78b5a7d4f21a78c6c59468156 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Feb 2015 18:13:25 +0000
Subject: [PATCH 178/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13032
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index 199fcb1675..142e9c0ff8 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="30 Jan 2015 version">
+<META NAME="docnumber" CONTENT="1 Feb 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>30 Jan 2015 version 
+<CENTER><H4>1 Feb 2015 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index e251a8be50..a42afa4bdc 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="30 Jan 2015 version">
+<META NAME="docnumber" CONTENT="1 Feb 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-30 Jan 2015 version :c,h4
+1 Feb 2015 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From 0f4f19220c6bfa1fa68e0f660eb59db6e3599a82 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Feb 2015 18:45:07 +0000
Subject: [PATCH 179/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13034
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/fix_ttm.html | 250 +++++++++++++++++++++++++++++++++++------------
 doc/fix_ttm.txt  | 241 +++++++++++++++++++++++++++++++++------------
 2 files changed, 368 insertions(+), 123 deletions(-)

diff --git a/doc/fix_ttm.html b/doc/fix_ttm.html
index e9b6126efb..56aa9076fb 100644
--- a/doc/fix_ttm.html
+++ b/doc/fix_ttm.html
@@ -11,30 +11,51 @@
 
 <H3>fix ttm command 
 </H3>
+<H3>fix ttm/mod command 
+</H3>
 <P><B>Syntax:</B>
 </P>
-<PRE>fix ID group-ID ttm seed C_e rho_e kappa_e gamma_p gamma_s v_0 Nx Ny Nz T_infile N T_outfile 
+<PRE>fix ID group-ID ttm seed C_e rho_e kappa_e gamma_p gamma_s v_0 Nx Ny Nz T_infile N T_outfile
+fix ID group-ID ttm/mod seed init_file Nx Ny Nz T_infile N T_outfile 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>style = <I>ttm</I> or <I>ttm_mod</I> 
+
+<LI>seed = random number seed to use for white noise (positive integer) 
+
+<LI>remaining arguments for fix ttm: 
+
+<PRE>  C_e  = electronic specific heat (energy/(electron*temperature) units)
+  rho_e = electronic density (electrons/volume units)
+  kappa_e = electronic thermal conductivity (energy/(time*distance*temperature) units)
+  gamma_p = friction coefficient due to electron-ion interactions (mass/time units)
+  gamma_s = friction coefficient due to electronic stopping (mass/time units)
+  v_0 = electronic stopping critical velocity (velocity units)
+  Nx = number of thermal solve grid points in the x-direction (positive integer)
+  Ny = number of thermal solve grid points in the y-direction (positive integer)
+  Nz = number of thermal solve grid points in the z-direction (positive integer)
+  T_infile = filename to read initial electronic temperature from
+  N = dump TTM temperatures every this many timesteps, 0 = no dump
+  T_outfile = filename to write TTM temperatures to (only needed if N > 0) 
+</PRE>
+<LI>remaining arguments for fix ttm/mod: 
+
+<PRE>  init_file = file with the parameters to TTM
+  Nx = number of thermal solve grid points in the x-direction (positive integer)
+  Ny = number of thermal solve grid points in the y-direction (positive integer)
+  Nz = number of thermal solve grid points in the z-direction (positive integer)
+  T_infile = filename to read initial electronic temperature from
+  N = dump TTM temperatures every this many timesteps, 0 = no dump
+  T_outfile = filename to write TTM temperatures to (only needed if N > 0) 
 </PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>ttm = style name of this fix command
-<LI>seed = random number seed to use for white noise (positive integer)
-<LI>C_e  = electronic specific heat (energy/(electron*temperature) units)
-<LI>rho_e = electronic density (electrons/volume units)
-<LI>kappa_e = electronic thermal conductivity (energy/(time*distance*temperature) units)
-<LI>gamma_p = friction coefficient due to electron-ion interactions (mass/time units)
-<LI>gamma_s = friction coefficient due to electronic stopping (mass/time units)
-<LI>v_0 = electronic stopping critical velocity (velocity units)
-<LI>Nx = number of thermal solve grid points in the x-direction (positive integer)
-<LI>Ny = number of thermal solve grid points in the y-direction (positive integer)
-<LI>Nz = number of thermal solve grid points in the z-direction (positive integer)
-<LI>T_infile = filename to read initial electronic temperature from
-<LI>N = dump TTM temperatures every this many timesteps, 0 = no dump
-<LI>T_outfile = filename to write TTM temperatures to (only needed if N > 0) 
+
 </UL>
 <P><B>Examples:</B>
 </P>
 <PRE>fix 2 all ttm 699489 1.0 1.0 10 0.1 0.0 2.0 1 12 1 initialTs 1000 T.out
-fix 2 all ttm 123456 1.0 1.0 1.0 1.0 1.0 5.0 5 5 5 Te.in 1 Te.out 
+fix 2 all ttm 123456 1.0 1.0 1.0 1.0 1.0 5.0 5 5 5 Te.in 1 Te.out
+fix 2 all ttm/mod 34277 parameters.txt 5 5 5 T_init 10 T_out 
 </PRE>
 <P><B>Description:</B>
 </P>
@@ -52,6 +73,14 @@ and <A HREF = "#Rutherford">(Rutherford)</A>.  They used this algorithm in casca
 simulations where a primary knock-on atom (PKA) was initialized with a
 high velocity to simulate a radiation event.
 </P>
+<P>The description in this sub-section applies to both fix ttm and fix
+ttm/mod.  Fix ttm/mod adds options to account for external heat
+sources (e.g. at a surface) and for specifying parameters that allow
+the electronic heat capacity to depend strongly on electronic
+termpature.  It is more expensive computationally than fix ttm because
+it treats the thermal diffusion equation as non-linear.  More details
+on fix ttm/mod are given below.
+</P>
 <P>Heat transfer between the electronic and atomic subsystems is carried
 out via an inhomogeneous Langevin thermostat.  This thermostat differs
 from the regular Langevin thermostat (<A HREF = "fix_langevin.html">fix
@@ -91,15 +120,13 @@ as that in equation 6 of <A HREF = "#Duffy">(Duffy)</A>, with the exception that
 electronic density is explicitly reprensented, rather than being part
 of the the specific heat parameter.
 </P>
-<P>Currently, this fix assumes that none of the user-supplied parameters
-will vary with temperature.  This assumption can be relaxed by
-modifying the source code to include the desired temperature
-dependency and functional form for any of the parameters.  Note that
-<A HREF = "#Duffy">(Duffy)</A> used a tanh() functional form for the temperature
-dependence of the electronic specific heat, but ignored temperature
-dependencies of any of the other parameters.
+<P>Currently, fix ttm assumes that none of the user-supplied parameters
+will vary with temperature. Note that <A HREF = "#Duffy">(Duffy)</A> used a tanh()
+functional form for the temperature dependence of the electronic
+specific heat, but ignored temperature dependencies of any of the
+other parameters.  See more discussion below for fix ttm/mod.
 </P>
-<P>This fix requires use of periodic boundary conditions and a 3D
+<P>These fixes requires use of periodic boundary conditions and a 3D
 simulation.  Periodic boundary conditions are also used in the heat
 equation solve for the electronic subsystem.  This varies from the
 approach of <A HREF = "#Rutherford">(Rutherford)</A> where the atomic subsystem was
@@ -138,39 +165,107 @@ the electronic subsystem.  The ordering of the Nx*Ny*Nz columns is
 with the z index varing fastest, y the next fastest, and x the
 slowest.
 </P>
-<P>This fix does not change the coordinates of its atoms; it only scales
-their velocities.  Thus a time integration fix (e.g. <A HREF = "fix_nve.html">fix
+<P>These fixes do not change the coordinates of its atoms; they only
+scales their velocities.  Thus a time integration fix (e.g. <A HREF = "fix_nve.html">fix
 nve</A>) should still be used to time integrate the affected
-atoms.  This fix should not normally be used on atoms that have their
+atoms.  Th fixes should not normally be used on atoms that have their
 temperature controlled by another fix - e.g. <A HREF = "fix_nh.html">fix nvt</A> or
 <A HREF = "fix_langevin.html">fix langevin</A>.
 </P>
-<P>This fix computes 2 output quantities stored in a vector of length 2,
-which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  The first quantity is the
-total energy of the electronic subsystem. The second quantity is the
-energy transferred from the electronic to the atomic subsystem on that
-timestep. Note that the velocity verlet integrator applies the fix ttm
-forces to the atomic subsystem as two half-step velocity updates: one
-on the current timestep and one on the subsequent timestep.
-Consequently, the change in the atomic subsystem energy is lagged by
-half a timestep relative to the change in the electronic subsystem
-energy. As a result of this, users may notice slight fluctuations in
-the sum of the atomic and electronic subsystem energies reported at
-the end of the timestep.
+<P>IMPORTANT NOTE: The current implementation of these fixes creates a
+copy of the electron grid that overlays the entire simulation domain,
+for each processor.  Values on the grid are summed across all
+processors.  Thus you should insure that this grid is not too large,
+else your simulation could incur high memory and communication costs.
 </P>
-<P>The vector values calculated by this fix are "extensive".
+<HR>
+
+<P><B>Additional details for fix ttm/mod</B>
 </P>
-<P>IMPORTANT NOTE: The current implementation creates a copy of the
-electron grid that overlays the entire simulation domain, for each
-processor.  Values on the grid are summed across all processors.  Thus
-you should insure that this grid is not too large, else your
-simulation could incur high memory and communication costs.
+<P>Fix ttm/mod uses the heat diffusion equation with possible external
+heat sources (e.g. laser heating in ablation simulations):
 </P>
+<CENTER><IMG SRC = "Eqs/fix_ttm_mod.jpg">
+</CENTER>
+<P>where I_0 is the (absorbed) laser pulse intensity for ablation
+simulations, l_skin is the depth of skin-layer, and all other
+designations have the same meaning as in the former equation.
+</P>
+<P>Fix ttm/mod also allows users to specify the dependencies of C_e and
+kappa_e on the electronic temperature. The specific heat is expressed
+as
+</P>
+<CENTER><IMG SRC = "Eqs/fix_ttm_ce.jpg">
+</CENTER>
+<P>where <I>X</I> = T_e/1000, and the thermal conductivity is defined as
+kappa_e = D_e*rho_e*C_e, where D_e is the thermal diffusion
+coefficient.
+</P>
+<P>Electronic pressure effects are included in the TTM model to account
+for the blast force acting on ions because of electronic pressure
+gradient (see <A HREF = "Chen">(Chen)</A>, <A HREF = "#Norman">(Norman)</A>).  The total force
+acting on an ion is:
+</P>
+<CENTER><IMG SRC = "Eqs/fix_ttm_blast.jpg">
+</CENTER>
+<P>where F_langevin is a force from Langevin thermostat simulating
+electron-phonon coupling, and nabla P_e/n_ion is the electron blast
+force.
+</P>
+<P>The electronic pressure is taken to be P_e = B*rho_e*C_e*T_e
+</P>
+<P>The current fix ttm/mod implementation allows TTM simulations with a
+vacuum. The vacuum region is defined as the grid cells with zero
+electronic temperature. The numerical scheme does not allow energy
+exchange with such cells. Since the material can expand to previously
+unoccupied region in some simulations, the vacuum border can be
+allowed to move. It is controlled by the <I>surface_movement</I> parameter
+in the <I>init_file</I>. If it is set to 1, then "vacuum" cells can be
+changed to "electron-filled" cells with the temperature <I>T_e_min</I> if
+atoms move into them (currently only implemented for the case of
+1-dimensional motion of flat surface normal to the X axis). The
+initial borders of vacuum can be set in the <I>init_file</I> via <I>lsurface</I>
+and <I>rsurface</I> parameters. In this case, electronic pressure gradient
+is calculated as
+</P>
+<CENTER><IMG SRC = "Eqs/fix_ttm_blast1.jpg">
+</CENTER>
+<P>where lambda is the electron mean free path (see <A HREF = "#Norman">(Norman)</A>,
+<A HREF = "#Pisarev">(Pisarev)</A>)
+</P>
+<P>The fix ttm/mod parameter file <I>init_file</I> has the following syntax/
+Every line with the odd number is considered as a comment and
+ignored. The lines with the even numbers are treated as follows:
+</P>
+<PRE>a_0, energy/(temperature*electron) units
+a_1, energy/(temperature^2*electron) units
+a_2, energy/(temperature^3*electron) units
+a_3, energy/(temperature^4*electron) units
+a_4, energy/(temperature^5*electron) units
+C_0, energy/(temperature*electron) units
+A, 1/temperature units
+rho_e, electrons/volume units
+D_e, length^2/time units
+gamma_p, mass/time units
+gamma_s, mass/time units
+v_0, length/time units
+I_0, energy/(time*length^2) units
+lsurface, electron grid units (positive integer)
+rsurface, electron grid units (positive integer)
+l_skin, length units
+tau, time units
+B, dimensionless
+lambda, length units
+n_ion, ions/volume units
+surface_movement: 0 to disable tracking of surface motion, 1 to enable
+T_e_min, temperature units 
+</PRE>
+<HR>
+
 <P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
 </P>
-<P>This fix writes the state of the electronic subsystem and the energy
-exchange between the subsystems to <A HREF = "restart.html">binary restart
+<P>These fixes writes the state of the electronic subsystem and the
+energy exchange between the subsystems to <A HREF = "restart.html">binary restart
 files</A>.  See the <A HREF = "read_restart.html">read_restart</A> command
 for info on how to re-specify a fix in an input script that reads a
 restart file, so that the operation of the fix continues in an
@@ -182,22 +277,40 @@ fix, where the simulation continues on the same as if no restart had
 taken place.  However, in a statistical sense, a restarted simulation
 should produce the same behavior.
 </P>
-<P>None of the <A HREF = "fix_modify.html">fix_modify</A> options are relevant to this
-fix.  No global or per-atom quantities are stored by this fix for
-access by various <A HREF = "Section_howto.html#howto_15">output commands</A>.  No
-parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
+<P>None of the <A HREF = "fix_modify.html">fix_modify</A> options are relevant to these
+fixes.  
+</P>
+<P>Both fixes compute 2 output quantities stored in a vector of length 2,
+which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  The first quantity is the
+total energy of the electronic subsystem. The second quantity is the
+energy transferred from the electronic to the atomic subsystem on that
+timestep. Note that the velocity verlet integrator applies the fix ttm
+forces to the atomic subsystem as two half-step velocity updates: one
+on the current timestep and one on the subsequent timestep.
+Consequently, the change in the atomic subsystem energy is lagged by
+half a timestep relative to the change in the electronic subsystem
+energy. As a result of this, users may notice slight fluctuations in
+the sum of the atomic and electronic subsystem energies reported at
+the end of the timestep.
+</P>
+<P>The vector values calculated are "extensive".
+</P>
+<P>No parameter of the fixes can be used with the <I>start/stop</I> keywords
+of the <A HREF = "run.html">run</A> command.  The fixes are not invoked during
+<A HREF = "minimize.html">energy minimization</A>.
 </P>
 <P><B>Restrictions:</B>
 </P>
-<P>This fix is part of the MISC package.  It is only enabled if LAMMPS
-was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
+<P>Fix <I>ttm</I> is part of the MISC package. It is only enabled if LAMMPS
+was built with that package.  Fix <I>ttm/mod</I> is part of the USER-MISC
+package. It is only enabled if LAMMPS was built with that package.
+See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more
+info.
 </P>
-<P>This fix can only be used for 3d simulations and orthogonal
-simlulation boxes.  You must use periodic <A HREF = "boundary.html">boundary</A>
-conditions with this fix.
+<P>These fixes can only be used for 3d simulations and orthogonal
+simlulation boxes.  You must also use periodic
+<A HREF = "boundary.html">boundary</A> conditions.
 </P>
 <P><B>Related commands:</B>
 </P>
@@ -217,4 +330,19 @@ conditions with this fix.
 <P><B>(Rutherford)</B> A M Rutherford and D M Duffy, J. Phys.:
 Condens. Matter, 19, 496201-496210 (2007).
 </P>
+<A NAME = "Chen"></A>
+
+<P><B>(Chen)</B> J Chen, D Tzou and J Beraun, Int. J. Heat 
+Mass Transfer, 49, 307-316 (2006).
+</P>
+<A NAME = "Norman"></A>
+
+<P><B>(Norman)</B> G E Norman, S V Starikov, V V Stegailov et al., Contrib. 
+Plasma Phys., 53, 129-139 (2013).
+</P>
+<A NAME = "Pisarev"></A>
+
+<P><B>(Pisarev)</B> V V Pisarev and S V Starikov, J. Phys.: Condens. Matter, 26,
+475401 (2014).
+</P>
 </HTML>
diff --git a/doc/fix_ttm.txt b/doc/fix_ttm.txt
index b57cc1e885..43fc642448 100644
--- a/doc/fix_ttm.txt
+++ b/doc/fix_ttm.txt
@@ -7,31 +7,44 @@
 :line
 
 fix ttm command :h3
+fix ttm/mod command :h3
 
 [Syntax:]
 
-fix ID group-ID ttm seed C_e rho_e kappa_e gamma_p gamma_s v_0 Nx Ny Nz T_infile N T_outfile :pre
-
-ID, group-ID are documented in "fix"_fix.html command
-ttm = style name of this fix command
-seed = random number seed to use for white noise (positive integer)
-C_e  = electronic specific heat (energy/(electron*temperature) units)
-rho_e = electronic density (electrons/volume units)
-kappa_e = electronic thermal conductivity (energy/(time*distance*temperature) units)
-gamma_p = friction coefficient due to electron-ion interactions (mass/time units)
-gamma_s = friction coefficient due to electronic stopping (mass/time units)
-v_0 = electronic stopping critical velocity (velocity units)
-Nx = number of thermal solve grid points in the x-direction (positive integer)
-Ny = number of thermal solve grid points in the y-direction (positive integer)
-Nz = number of thermal solve grid points in the z-direction (positive integer)
-T_infile = filename to read initial electronic temperature from
-N = dump TTM temperatures every this many timesteps, 0 = no dump
-T_outfile = filename to write TTM temperatures to (only needed if N > 0) :ul
+fix ID group-ID ttm seed C_e rho_e kappa_e gamma_p gamma_s v_0 Nx Ny Nz T_infile N T_outfile
+fix ID group-ID ttm/mod seed init_file Nx Ny Nz T_infile N T_outfile :pre
+
+ID, group-ID are documented in "fix"_fix.html command :ulb,l
+style = {ttm} or {ttm_mod} :l
+seed = random number seed to use for white noise (positive integer) :l
+remaining arguments for fix ttm: :l
+  C_e  = electronic specific heat (energy/(electron*temperature) units)
+  rho_e = electronic density (electrons/volume units)
+  kappa_e = electronic thermal conductivity (energy/(time*distance*temperature) units)
+  gamma_p = friction coefficient due to electron-ion interactions (mass/time units)
+  gamma_s = friction coefficient due to electronic stopping (mass/time units)
+  v_0 = electronic stopping critical velocity (velocity units)
+  Nx = number of thermal solve grid points in the x-direction (positive integer)
+  Ny = number of thermal solve grid points in the y-direction (positive integer)
+  Nz = number of thermal solve grid points in the z-direction (positive integer)
+  T_infile = filename to read initial electronic temperature from
+  N = dump TTM temperatures every this many timesteps, 0 = no dump
+  T_outfile = filename to write TTM temperatures to (only needed if N > 0) :pre
+remaining arguments for fix ttm/mod: :l
+  init_file = file with the parameters to TTM
+  Nx = number of thermal solve grid points in the x-direction (positive integer)
+  Ny = number of thermal solve grid points in the y-direction (positive integer)
+  Nz = number of thermal solve grid points in the z-direction (positive integer)
+  T_infile = filename to read initial electronic temperature from
+  N = dump TTM temperatures every this many timesteps, 0 = no dump
+  T_outfile = filename to write TTM temperatures to (only needed if N > 0) :pre
+:ule
 
 [Examples:]
 
 fix 2 all ttm 699489 1.0 1.0 10 0.1 0.0 2.0 1 12 1 initialTs 1000 T.out
-fix 2 all ttm 123456 1.0 1.0 1.0 1.0 1.0 5.0 5 5 5 Te.in 1 Te.out :pre
+fix 2 all ttm 123456 1.0 1.0 1.0 1.0 1.0 5.0 5 5 5 Te.in 1 Te.out
+fix 2 all ttm/mod 34277 parameters.txt 5 5 5 T_init 10 T_out :pre
 
 [Description:]
 
@@ -49,6 +62,14 @@ and "(Rutherford)"_#Rutherford.  They used this algorithm in cascade
 simulations where a primary knock-on atom (PKA) was initialized with a
 high velocity to simulate a radiation event.
 
+The description in this sub-section applies to both fix ttm and fix
+ttm/mod.  Fix ttm/mod adds options to account for external heat
+sources (e.g. at a surface) and for specifying parameters that allow
+the electronic heat capacity to depend strongly on electronic
+termpature.  It is more expensive computationally than fix ttm because
+it treats the thermal diffusion equation as non-linear.  More details
+on fix ttm/mod are given below.
+
 Heat transfer between the electronic and atomic subsystems is carried
 out via an inhomogeneous Langevin thermostat.  This thermostat differs
 from the regular Langevin thermostat ("fix
@@ -88,15 +109,13 @@ as that in equation 6 of "(Duffy)"_#Duffy, with the exception that the
 electronic density is explicitly reprensented, rather than being part
 of the the specific heat parameter.
 
-Currently, this fix assumes that none of the user-supplied parameters
-will vary with temperature.  This assumption can be relaxed by
-modifying the source code to include the desired temperature
-dependency and functional form for any of the parameters.  Note that
-"(Duffy)"_#Duffy used a tanh() functional form for the temperature
-dependence of the electronic specific heat, but ignored temperature
-dependencies of any of the other parameters.
+Currently, fix ttm assumes that none of the user-supplied parameters
+will vary with temperature. Note that "(Duffy)"_#Duffy used a tanh()
+functional form for the temperature dependence of the electronic
+specific heat, but ignored temperature dependencies of any of the
+other parameters.  See more discussion below for fix ttm/mod.
 
-This fix requires use of periodic boundary conditions and a 3D
+These fixes requires use of periodic boundary conditions and a 3D
 simulation.  Periodic boundary conditions are also used in the heat
 equation solve for the electronic subsystem.  This varies from the
 approach of "(Rutherford)"_#Rutherford where the atomic subsystem was
@@ -135,39 +154,107 @@ the electronic subsystem.  The ordering of the Nx*Ny*Nz columns is
 with the z index varing fastest, y the next fastest, and x the
 slowest.
 
-This fix does not change the coordinates of its atoms; it only scales
-their velocities.  Thus a time integration fix (e.g. "fix
+These fixes do not change the coordinates of its atoms; they only
+scales their velocities.  Thus a time integration fix (e.g. "fix
 nve"_fix_nve.html) should still be used to time integrate the affected
-atoms.  This fix should not normally be used on atoms that have their
+atoms.  Th fixes should not normally be used on atoms that have their
 temperature controlled by another fix - e.g. "fix nvt"_fix_nh.html or
 "fix langevin"_fix_langevin.html.
 
-This fix computes 2 output quantities stored in a vector of length 2,
-which can be accessed by various "output
-commands"_Section_howto.html#howto_15.  The first quantity is the
-total energy of the electronic subsystem. The second quantity is the
-energy transferred from the electronic to the atomic subsystem on that
-timestep. Note that the velocity verlet integrator applies the fix ttm
-forces to the atomic subsystem as two half-step velocity updates: one
-on the current timestep and one on the subsequent timestep.
-Consequently, the change in the atomic subsystem energy is lagged by
-half a timestep relative to the change in the electronic subsystem
-energy. As a result of this, users may notice slight fluctuations in
-the sum of the atomic and electronic subsystem energies reported at
-the end of the timestep.
+IMPORTANT NOTE: The current implementation of these fixes creates a
+copy of the electron grid that overlays the entire simulation domain,
+for each processor.  Values on the grid are summed across all
+processors.  Thus you should insure that this grid is not too large,
+else your simulation could incur high memory and communication costs.
 
-The vector values calculated by this fix are "extensive".
+:line
+
+[Additional details for fix ttm/mod]
+
+Fix ttm/mod uses the heat diffusion equation with possible external
+heat sources (e.g. laser heating in ablation simulations):
+
+:c,image(Eqs/fix_ttm_mod.jpg)
+
+where I_0 is the (absorbed) laser pulse intensity for ablation
+simulations, l_skin is the depth of skin-layer, and all other
+designations have the same meaning as in the former equation.
+
+Fix ttm/mod also allows users to specify the dependencies of C_e and
+kappa_e on the electronic temperature. The specific heat is expressed
+as
+
+:c,image(Eqs/fix_ttm_ce.jpg)
+
+where {X} = T_e/1000, and the thermal conductivity is defined as
+kappa_e = D_e*rho_e*C_e, where D_e is the thermal diffusion
+coefficient.
+
+Electronic pressure effects are included in the TTM model to account
+for the blast force acting on ions because of electronic pressure
+gradient (see "(Chen)"_Chen, "(Norman)"_#Norman).  The total force
+acting on an ion is:
+
+:c,image(Eqs/fix_ttm_blast.jpg)
+
+where F_langevin is a force from Langevin thermostat simulating
+electron-phonon coupling, and nabla P_e/n_ion is the electron blast
+force.
+
+The electronic pressure is taken to be P_e = B*rho_e*C_e*T_e
+
+The current fix ttm/mod implementation allows TTM simulations with a
+vacuum. The vacuum region is defined as the grid cells with zero
+electronic temperature. The numerical scheme does not allow energy
+exchange with such cells. Since the material can expand to previously
+unoccupied region in some simulations, the vacuum border can be
+allowed to move. It is controlled by the {surface_movement} parameter
+in the {init_file}. If it is set to 1, then "vacuum" cells can be
+changed to "electron-filled" cells with the temperature {T_e_min} if
+atoms move into them (currently only implemented for the case of
+1-dimensional motion of flat surface normal to the X axis). The
+initial borders of vacuum can be set in the {init_file} via {lsurface}
+and {rsurface} parameters. In this case, electronic pressure gradient
+is calculated as
+
+:c,image(Eqs/fix_ttm_blast1.jpg)
+
+where lambda is the electron mean free path (see "(Norman)"_#Norman,
+"(Pisarev)"_#Pisarev)
+
+The fix ttm/mod parameter file {init_file} has the following syntax/
+Every line with the odd number is considered as a comment and
+ignored. The lines with the even numbers are treated as follows:
+
+a_0, energy/(temperature*electron) units
+a_1, energy/(temperature^2*electron) units
+a_2, energy/(temperature^3*electron) units
+a_3, energy/(temperature^4*electron) units
+a_4, energy/(temperature^5*electron) units
+C_0, energy/(temperature*electron) units
+A, 1/temperature units
+rho_e, electrons/volume units
+D_e, length^2/time units
+gamma_p, mass/time units
+gamma_s, mass/time units
+v_0, length/time units
+I_0, energy/(time*length^2) units
+lsurface, electron grid units (positive integer)
+rsurface, electron grid units (positive integer)
+l_skin, length units
+tau, time units
+B, dimensionless
+lambda, length units
+n_ion, ions/volume units
+surface_movement: 0 to disable tracking of surface motion, 1 to enable
+T_e_min, temperature units :pre
 
-IMPORTANT NOTE: The current implementation creates a copy of the
-electron grid that overlays the entire simulation domain, for each
-processor.  Values on the grid are summed across all processors.  Thus
-you should insure that this grid is not too large, else your
-simulation could incur high memory and communication costs.
+:line
 
 [Restart, fix_modify, output, run start/stop, minimize info:]
 
-This fix writes the state of the electronic subsystem and the energy
-exchange between the subsystems to "binary restart
+These fixes writes the state of the electronic subsystem and the
+energy exchange between the subsystems to "binary restart
 files"_restart.html.  See the "read_restart"_read_restart.html command
 for info on how to re-specify a fix in an input script that reads a
 restart file, so that the operation of the fix continues in an
@@ -179,22 +266,40 @@ fix, where the simulation continues on the same as if no restart had
 taken place.  However, in a statistical sense, a restarted simulation
 should produce the same behavior.
 
-None of the "fix_modify"_fix_modify.html options are relevant to this
-fix.  No global or per-atom quantities are stored by this fix for
-access by various "output commands"_Section_howto.html#howto_15.  No
-parameter of this fix can be used with the {start/stop} keywords of
-the "run"_run.html command.  This fix is not invoked during "energy
-minimization"_minimize.html.
+None of the "fix_modify"_fix_modify.html options are relevant to these
+fixes.  
+
+Both fixes compute 2 output quantities stored in a vector of length 2,
+which can be accessed by various "output
+commands"_Section_howto.html#howto_15.  The first quantity is the
+total energy of the electronic subsystem. The second quantity is the
+energy transferred from the electronic to the atomic subsystem on that
+timestep. Note that the velocity verlet integrator applies the fix ttm
+forces to the atomic subsystem as two half-step velocity updates: one
+on the current timestep and one on the subsequent timestep.
+Consequently, the change in the atomic subsystem energy is lagged by
+half a timestep relative to the change in the electronic subsystem
+energy. As a result of this, users may notice slight fluctuations in
+the sum of the atomic and electronic subsystem energies reported at
+the end of the timestep.
+
+The vector values calculated are "extensive".
+
+No parameter of the fixes can be used with the {start/stop} keywords
+of the "run"_run.html command.  The fixes are not invoked during
+"energy minimization"_minimize.html.
 
 [Restrictions:]
 
-This fix is part of the MISC package.  It is only enabled if LAMMPS
-was built with that package.  See the "Making
-LAMMPS"_Section_start.html#start_3 section for more info.
+Fix {ttm} is part of the MISC package. It is only enabled if LAMMPS
+was built with that package.  Fix {ttm/mod} is part of the USER-MISC
+package. It is only enabled if LAMMPS was built with that package.
+See the "Making LAMMPS"_Section_start.html#start_3 section for more
+info.
 
-This fix can only be used for 3d simulations and orthogonal
-simlulation boxes.  You must use periodic "boundary"_boundary.html
-conditions with this fix.
+These fixes can only be used for 3d simulations and orthogonal
+simlulation boxes.  You must also use periodic
+"boundary"_boundary.html conditions.
 
 [Related commands:]
 
@@ -211,3 +316,15 @@ conditions with this fix.
 :link(Rutherford)
 [(Rutherford)] A M Rutherford and D M Duffy, J. Phys.:
 Condens. Matter, 19, 496201-496210 (2007).
+
+:link(Chen)
+[(Chen)] J Chen, D Tzou and J Beraun, Int. J. Heat 
+Mass Transfer, 49, 307-316 (2006).
+
+:link(Norman)
+[(Norman)] G E Norman, S V Starikov, V V Stegailov et al., Contrib. 
+Plasma Phys., 53, 129-139 (2013).
+
+:link(Pisarev)
+[(Pisarev)] V V Pisarev and S V Starikov, J. Phys.: Condens. Matter, 26,
+475401 (2014).
-- 
GitLab


From 8f2c7cac4b1880d08698bc71def64a48e954abe6 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Feb 2015 18:48:46 +0000
Subject: [PATCH 180/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13035
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Eqs/fix_ttm_blast.jpg  | Bin 0 -> 4449 bytes
 doc/Eqs/fix_ttm_blast.tex  |  13 +++++++++++++
 doc/Eqs/fix_ttm_blast1.jpg | Bin 0 -> 8657 bytes
 doc/Eqs/fix_ttm_blast1.tex |  13 +++++++++++++
 doc/Eqs/fix_ttm_ce.jpg     | Bin 0 -> 7446 bytes
 doc/Eqs/fix_ttm_ce.tex     |  13 +++++++++++++
 doc/Eqs/fix_ttm_mod.jpg    | Bin 0 -> 10179 bytes
 doc/Eqs/fix_ttm_mod.tex    |  15 +++++++++++++++
 8 files changed, 54 insertions(+)
 create mode 100644 doc/Eqs/fix_ttm_blast.jpg
 create mode 100644 doc/Eqs/fix_ttm_blast.tex
 create mode 100644 doc/Eqs/fix_ttm_blast1.jpg
 create mode 100644 doc/Eqs/fix_ttm_blast1.tex
 create mode 100644 doc/Eqs/fix_ttm_ce.jpg
 create mode 100644 doc/Eqs/fix_ttm_ce.tex
 create mode 100644 doc/Eqs/fix_ttm_mod.jpg
 create mode 100644 doc/Eqs/fix_ttm_mod.tex

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diff --git a/doc/Eqs/fix_ttm_blast.tex b/doc/Eqs/fix_ttm_blast.tex
new file mode 100644
index 0000000000..6871ed5cc6
--- /dev/null
+++ b/doc/Eqs/fix_ttm_blast.tex
@@ -0,0 +1,13 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+
+$$ 
+  {\vec F}_i = - \partial U / \partial {\vec r}_i + {\vec F}_{langevin} - \nabla P_e/n_{ion}
+$$
+
+\end{document}
+
+
+
+
diff --git a/doc/Eqs/fix_ttm_blast1.jpg b/doc/Eqs/fix_ttm_blast1.jpg
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diff --git a/doc/Eqs/fix_ttm_blast1.tex b/doc/Eqs/fix_ttm_blast1.tex
new file mode 100644
index 0000000000..642afe4300
--- /dev/null
+++ b/doc/Eqs/fix_ttm_blast1.tex
@@ -0,0 +1,13 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+
+$$ 
+  \nabla_x P_e = \left[\frac{C_e{}T_e(x)\lambda}{(x+\lambda)^2} + \frac{x}{x+\lambda}\frac{(C_e{}T_e)_{x+\Delta x}-(C_e{}T_e)_{x}}{\Delta x} \right]
+$$
+
+\end{document}
+
+
+
+
diff --git a/doc/Eqs/fix_ttm_ce.jpg b/doc/Eqs/fix_ttm_ce.jpg
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diff --git a/doc/Eqs/fix_ttm_ce.tex b/doc/Eqs/fix_ttm_ce.tex
new file mode 100644
index 0000000000..f787590b8f
--- /dev/null
+++ b/doc/Eqs/fix_ttm_ce.tex
@@ -0,0 +1,13 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+
+$$ 
+  C_e = C_0 + (a_0 + a_1 X + a_2 X^2 + a_3 X^3 + a_4 X^4) \exp (-(AX)^2)
+$$
+
+\end{document}
+
+
+
+
diff --git a/doc/Eqs/fix_ttm_mod.jpg b/doc/Eqs/fix_ttm_mod.jpg
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z+<Rgxw@**qrLTJ|A9bv5yET*h{j&#dJIigq?)&;FO~2P?>+!AL$8&{rKl(jBS|*&8
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zt~G6Aq|QF`E7!71w;xy7{bAyS>m3dkv>vg2u`A{JyUBI_3at~0Mz1fd*D)1(ay#=$
zROO}`@vpCsw65Gbac}14o0@@QyTX=UyP3Od!;J6VHJ)!4)?B(XE$C6uTEP>nOy-N+
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z_L7~!?_U0$$$L1LJI`wGl-3<vrmFmEk<abA{>$Gr&a)%BDnBo5-AvzuE8ebT&gvE2
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Z^_*(fb%oN+!6AfQPSG+he8&I32>^#QOsoI^

literal 0
HcmV?d00001

diff --git a/doc/Eqs/fix_ttm_mod.tex b/doc/Eqs/fix_ttm_mod.tex
new file mode 100644
index 0000000000..d0a313e676
--- /dev/null
+++ b/doc/Eqs/fix_ttm_mod.tex
@@ -0,0 +1,15 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+
+$$ 
+  C_e \rho_e \frac{\partial T_e}{\partial t} = 
+  \bigtriangledown (\kappa_e \bigtriangledown T_e) - 
+  g_p (T_e - T_a) + g_s T_a' + \theta (x-x_{surface})I_0 \exp(-x/l_{skin})
+$$
+
+\end{document}
+
+
+
+
-- 
GitLab


From 8c01327158f90c30f19d82368dc9212d4bab24a8 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Feb 2015 18:48:53 +0000
Subject: [PATCH 181/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13036
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_commands.html | 2 +-
 doc/Section_commands.txt  | 3 ++-
 2 files changed, 3 insertions(+), 2 deletions(-)

diff --git a/doc/Section_commands.html b/doc/Section_commands.html
index 97acab5866..f80afe7b67 100644
--- a/doc/Section_commands.html
+++ b/doc/Section_commands.html
@@ -425,7 +425,7 @@ package</A>.
 <TR ALIGN="center"><TD ><A HREF = "fix_lb_rigid_pc_sphere.html">lb/rigid/pc/sphere</A></TD><TD ><A HREF = "fix_lb_viscous.html">lb/viscous</A></TD><TD ><A HREF = "fix_meso.html">meso</A></TD><TD ><A HREF = "fix_meso_stationary.html">meso/stationary</A></TD><TD ><A HREF = "fix_nh_eff.html">nph/eff</A></TD><TD ><A HREF = "fix_nh_eff.html">npt/eff</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "fix_nve_eff.html">nve/eff</A></TD><TD ><A HREF = "fix_nh_eff.html">nvt/eff</A></TD><TD ><A HREF = "fix_nvt_sllod_eff.html">nvt/sllod/eff</A></TD><TD ><A HREF = "fix_phonon.html">phonon</A></TD><TD ><A HREF = "fix_pimd.html">pimd</A></TD><TD ><A HREF = "fix_qeq_reax.html">qeq/reax</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "fix_qmmm.html">qmmm</A></TD><TD ><A HREF = "fix_reax_bonds.html">reax/c/bonds</A></TD><TD ><A HREF = "fix_reaxc_species.html">reax/c/species</A></TD><TD ><A HREF = "fix_smd.html">smd</A></TD><TD ><A HREF = "fix_temp_rescale_eff.html">temp/rescale/eff</A></TD><TD ><A HREF = "fix_ti_rs.html">ti/rs</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_ti_spring.html">ti/spring</A> 
+<TR ALIGN="center"><TD ><A HREF = "fix_ti_spring.html">ti/spring</A></TD><TD ><A HREF = "fix_ttm.html">ttm/mod</A> 
 </TD></TR></TABLE></DIV>
 
 <HR>
diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt
index 1f52f9dc02..32807eabcf 100644
--- a/doc/Section_commands.txt
+++ b/doc/Section_commands.txt
@@ -610,7 +610,8 @@ package"_Section_start.html#start_3.
 "smd"_fix_smd.html,
 "temp/rescale/eff"_fix_temp_rescale_eff.html,
 "ti/rs"_fix_ti_rs.html,
-"ti/spring"_fix_ti_spring.html :tb(c=6,ea=c)
+"ti/spring"_fix_ti_spring.html,
+"ttm/mod"_fix_ttm.html :tb(c=6,ea=c)
 
 :line
 
-- 
GitLab


From 25e63c7a089465368652fd2b79c61b661381e710 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Feb 2015 20:59:58 +0000
Subject: [PATCH 182/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13037
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-MISC/README          |   1 +
 src/USER-MISC/fix_ttm_mod.cpp | 871 ++++++++++++++++++++++++++++++++++
 src/USER-MISC/fix_ttm_mod.h   |  88 ++++
 3 files changed, 960 insertions(+)
 create mode 100644 src/USER-MISC/fix_ttm_mod.cpp
 create mode 100644 src/USER-MISC/fix_ttm_mod.h

diff --git a/src/USER-MISC/README b/src/USER-MISC/README
index 4dfcb3bdac..2e433ef81d 100644
--- a/src/USER-MISC/README
+++ b/src/USER-MISC/README
@@ -43,6 +43,7 @@ fix pimd, Yuxing Peng (U Chicago), yuxing at uchicago.edu, 24 Nov 2014
 fix smd, Axel Kohlmeyer, akohlmey at gmail.com, 19 May 2008
 fix ti/rs, Rodrigo Freitas (Unicamp/Brazil), rodrigohb at gmail.com, 7 Nov 2013
 fix ti/spring, Rodrigo Freitas (Unicamp/Brazil), rodrigohb at gmail.com, 7 Nov 2013
+fix ttm/mod, Sergey Starikov and Vasily Pisarev (JIHT), pisarevvv at gmail.com, 2 Feb 2015
 improper_style cossq, Georgios Vogiatzis, gvog at chemeng.ntua.gr, 25 May 12
 improper_style fourier, Loukas Peristeras, loukas.peristeras at scienomics.com, 27 Oct 12
 improper_style ring, Georgios Vogiatzis, gvog at chemeng.ntua.gr, 25 May 12
diff --git a/src/USER-MISC/fix_ttm_mod.cpp b/src/USER-MISC/fix_ttm_mod.cpp
new file mode 100644
index 0000000000..c72c2c97d0
--- /dev/null
+++ b/src/USER-MISC/fix_ttm_mod.cpp
@@ -0,0 +1,871 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: (in addition to authors of original fix ttm)
+   Sergey Starikov (Joint Institute for High Temperatures of RAS)
+   Vasily Pisarev (Joint Institute for High Temperatures of RAS)
+------------------------------------------------------------------------- */
+
+#include "lmptype.h"
+#include "mpi.h"
+#include "math.h"
+#include "string.h"
+#include "stdlib.h"
+#include "fix_ttm_mod.h"
+#include "atom.h"
+#include "force.h"
+#include "update.h"
+#include "domain.h"
+#include "region.h"
+#include "respa.h"
+#include "comm.h"
+#include "random_mars.h"
+#include "memory.h"
+#include "error.h"
+#include "math_const.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+using namespace MathConst;
+
+#define MAXLINE 1024
+
+/* ---------------------------------------------------------------------- */
+
+FixTTMMod::FixTTMMod(LAMMPS *lmp, int narg, char **arg) :
+  Fix(lmp, narg, arg)
+{
+  if (narg < 9) error->all(FLERR,"Illegal fix ttm/mod command");
+  vector_flag = 1;
+  size_vector = 2;
+  global_freq = 1;
+  extvector = 1;
+  nevery = 1;
+  restart_peratom = 1;
+  restart_global = 1;
+  seed = atoi(arg[3]);
+  nxnodes = atoi(arg[4]);
+  nynodes = atoi(arg[5]);
+  nznodes = atoi(arg[6]);
+  fpr = fopen(arg[7],"r");
+  if (fpr == NULL) {
+    char str[128];
+    sprintf(str,"Cannot open file %s",arg[7]);
+    error->one(FLERR,str);
+  }
+  fpr_2 = fopen(arg[8],"r");
+  if (fpr == NULL) {
+    char str[128];
+    sprintf(str,"Cannot open file %s",arg[8]);
+    error->one(FLERR,str);
+  }
+  nfileevery = atoi(arg[9]);
+  if (nfileevery) {
+    if (narg != 11) error->all(FLERR,"Illegal fix ttm/mod command");
+    MPI_Comm_rank(world,&me);
+    if (me == 0) {
+      fp = fopen(arg[10],"w");
+      if (fp == NULL) {
+        char str[128];
+        sprintf(str,"Cannot open fix ttm/mod file %s",arg[10]);
+        error->one(FLERR,str);
+      }
+    }
+  }
+  char linee[MAXLINE];
+  double tresh_d;
+  int tresh_i;
+  // C0 (metal)
+  fgets(linee,MAXLINE,fpr_2);
+  fgets(linee,MAXLINE,fpr_2);
+  sscanf(linee,"%lg",&tresh_d);
+  esheat_0 = tresh_d;
+  // C1 (metal*10^3)
+  fgets(linee,MAXLINE,fpr_2);
+  fgets(linee,MAXLINE,fpr_2);
+  sscanf(linee,"%lg",&tresh_d);
+  esheat_1 = tresh_d;
+  // C2 (metal*10^6)
+  fgets(linee,MAXLINE,fpr_2);
+  fgets(linee,MAXLINE,fpr_2);
+  sscanf(linee,"%lg",&tresh_d);
+  esheat_2 = tresh_d;
+  // C3 (metal*10^9)
+  fgets(linee,MAXLINE,fpr_2);
+  fgets(linee,MAXLINE,fpr_2);
+  sscanf(linee,"%lg",&tresh_d);
+  esheat_3 = tresh_d;
+  // C4 (metal*10^12)
+  fgets(linee,MAXLINE,fpr_2);
+  fgets(linee,MAXLINE,fpr_2);
+  sscanf(linee,"%lg",&tresh_d);
+  esheat_4 = tresh_d;
+  // C_limit
+  fgets(linee,MAXLINE,fpr_2);
+  fgets(linee,MAXLINE,fpr_2);
+  sscanf(linee,"%lg",&tresh_d);
+  C_limit = tresh_d;
+  //Temperature damping factor
+  fgets(linee,MAXLINE,fpr_2);
+  fgets(linee,MAXLINE,fpr_2);
+  sscanf(linee,"%lg",&tresh_d);
+  T_damp = tresh_d;
+  // rho_e
+  fgets(linee,MAXLINE,fpr_2);
+  fgets(linee,MAXLINE,fpr_2);
+  sscanf(linee,"%lg",&tresh_d);
+  electronic_density = tresh_d;
+  //thermal_diffusion
+  fgets(linee,MAXLINE,fpr_2);
+  fgets(linee,MAXLINE,fpr_2);
+  sscanf(linee,"%lg",&tresh_d);
+  el_th_diff = tresh_d;
+  // gamma_p
+  fgets(linee,MAXLINE,fpr_2);
+  fgets(linee,MAXLINE,fpr_2);
+  sscanf(linee,"%lg",&tresh_d);
+  gamma_p = tresh_d;
+  // gamma_s
+  fgets(linee,MAXLINE,fpr_2);
+  fgets(linee,MAXLINE,fpr_2);
+  sscanf(linee,"%lg",&tresh_d);
+  gamma_s = tresh_d;
+  // v0
+  fgets(linee,MAXLINE,fpr_2);
+  fgets(linee,MAXLINE,fpr_2);
+  sscanf(linee,"%lg",&tresh_d);
+  v_0 = tresh_d;
+  // average intensity of pulse (source of energy) (metal units)
+  fgets(linee,MAXLINE,fpr_2);
+  fgets(linee,MAXLINE,fpr_2);
+  sscanf(linee,"%lg",&tresh_d);
+  intensity = tresh_d;
+  // coordinate of 1st surface in x-direction (in box units) - constant
+  fgets(linee,MAXLINE,fpr_2);
+  fgets(linee,MAXLINE,fpr_2);
+  sscanf(linee,"%d",&tresh_i);
+  surface_l = tresh_i;
+  // coordinate of 2nd surface in x-direction (in box units) - constant
+  fgets(linee,MAXLINE,fpr_2);
+  fgets(linee,MAXLINE,fpr_2);
+  sscanf(linee,"%d",&tresh_i);
+  surface_r = tresh_i;
+  // skin_layer = intensity is reduced (I=I0*exp[-x/skin_layer])
+  fgets(linee,MAXLINE,fpr_2);
+  fgets(linee,MAXLINE,fpr_2);
+  sscanf(linee,"%d",&tresh_i);
+  skin_layer = tresh_i;
+  // width of pulse (picoseconds)
+  fgets(linee,MAXLINE,fpr_2);
+  fgets(linee,MAXLINE,fpr_2);
+  sscanf(linee,"%lg",&tresh_d);
+  width = tresh_d;
+  // factor of electronic pressure (PF) Pe = PF*Ce*Te
+  fgets(linee,MAXLINE,fpr_2);
+  fgets(linee,MAXLINE,fpr_2);
+  sscanf(linee,"%lg",&tresh_d);
+  pres_factor = tresh_d;
+  // effective free path of electrons (angstrom)
+  fgets(linee,MAXLINE,fpr_2);
+  fgets(linee,MAXLINE,fpr_2);
+  sscanf(linee,"%lg",&tresh_d);
+  free_path = tresh_d;
+  // ionic density (ions*angstrom^{-3})
+  fgets(linee,MAXLINE,fpr_2);
+  fgets(linee,MAXLINE,fpr_2);
+  sscanf(linee,"%lg",&tresh_d);
+  ionic_density = tresh_d;
+  // if movsur = 0: surface is freezed
+  fgets(linee,MAXLINE,fpr_2);
+  fgets(linee,MAXLINE,fpr_2);
+  sscanf(linee,"%d",&tresh_i);
+  movsur = tresh_i;
+  // electron_temperature_min
+  fgets(linee,MAXLINE,fpr_2);
+  fgets(linee,MAXLINE,fpr_2);
+  sscanf(linee,"%lg",&tresh_d);
+  electron_temperature_min = tresh_d;
+  fclose(fpr_2);
+  //t_surface is determined by electronic temperature (not constant)
+  t_surface_l = surface_l;
+  mult_factor = intensity;
+  duration = 0.0;
+  surface_double = double(t_surface_l)*(domain->xprd/nxnodes);
+  if ((C_limit+esheat_0) < 0.0)
+    error->all(FLERR,"Fix ttm electronic_specific_heat must be >= 0.0");
+  if (electronic_density <= 0.0)
+    error->all(FLERR,"Fix ttm electronic_density must be > 0.0");
+  if (gamma_p < 0.0) error->all(FLERR,"Fix ttm gamma_p must be >= 0.0");
+  if (gamma_s < 0.0) error->all(FLERR,"Fix ttm gamma_s must be >= 0.0");
+  if (v_0 < 0.0) error->all(FLERR,"Fix ttm v_0 must be >= 0.0");
+  if (ionic_density <= 0.0) error->all(FLERR,"Fix ttm ionic_density must be > 0.0");
+  v_0_sq = v_0*v_0;
+  // error check
+  if (nxnodes <= 0 || nynodes <= 0 || nznodes <= 0)
+    error->all(FLERR,"Fix ttm number of nodes must be > 0");
+  if (seed <= 0) error->all(FLERR,"Invalid random number seed in fix ttm command");
+  if (surface_l < 0) error->all(FLERR,"Surface coordinates must be >= 0");
+  if (surface_l >= surface_r) error->all(FLERR, "Left surface coordinate must be less than right surface coordinate");
+  // initialize Marsaglia RNG with processor-unique seed
+  random = new RanMars(lmp,seed + comm->me);
+  // allocate per-type arrays for force prefactors
+  gfactor1 = new double[atom->ntypes+1];
+  gfactor2 = new double[atom->ntypes+1];
+  // allocate 3d grid variables
+  total_nnodes = nxnodes*nynodes*nznodes;
+  memory->create(nsum,nxnodes,nynodes,nznodes,"ttm/mod:nsum");
+  memory->create(nsum_all,nxnodes,nynodes,nznodes,"ttm/mod:nsum_all");
+  memory->create(T_initial_set,nxnodes,nynodes,nznodes,"ttm/mod:T_initial_set");
+  memory->create(sum_vsq,nxnodes,nynodes,nznodes,"ttm/mod:sum_vsq");
+  memory->create(sum_mass_vsq,nxnodes,nynodes,nznodes,"ttm/mod:sum_mass_vsq");
+  memory->create(sum_vsq_all,nxnodes,nynodes,nznodes,"ttm/mod:sum_vsq_all");
+  memory->create(sum_mass_vsq_all,nxnodes,nynodes,nznodes,
+                 "ttm/mod:sum_mass_vsq_all");
+  memory->create(T_electron_old,nxnodes,nynodes,nznodes,"ttm/mod:T_electron_old");
+  memory->create(T_electron,nxnodes,nynodes,nznodes,"ttm/mod:T_electron");
+  memory->create(net_energy_transfer,nxnodes,nynodes,nznodes,
+                 "ttm/mod:net_energy_transfer");
+  memory->create(net_energy_transfer_all,nxnodes,nynodes,nznodes,
+                 "ttm/mod:net_energy_transfer_all");
+  flangevin = NULL;
+  grow_arrays(atom->nmax);
+  // zero out the flangevin array
+  for (int i = 0; i < atom->nmax; i++) {
+    flangevin[i][0] = 0;
+    flangevin[i][1] = 0;
+    flangevin[i][2] = 0;
+  }
+  atom->add_callback(0);
+  atom->add_callback(1);
+  // set initial electron temperatures from user input file
+  if (me == 0) read_initial_electron_temperatures();
+  MPI_Bcast(&T_electron[0][0][0],total_nnodes,MPI_DOUBLE,0,world);
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixTTMMod::~FixTTMMod()
+{
+  if (nfileevery && me == 0) fclose(fp);
+  delete random;
+  delete [] gfactor1;
+  delete [] gfactor2;
+  memory->destroy(nsum);
+  memory->destroy(nsum_all);
+  memory->destroy(T_initial_set);
+  memory->destroy(sum_vsq);
+  memory->destroy(sum_mass_vsq);
+  memory->destroy(sum_vsq_all);
+  memory->destroy(sum_mass_vsq_all);
+  memory->destroy(T_electron_first);
+  memory->destroy(T_electron_old);
+  memory->destroy(T_electron);
+  memory->destroy(flangevin);
+  memory->destroy(net_energy_transfer);
+  memory->destroy(net_energy_transfer_all);
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixTTMMod::setmask()
+{
+  int mask = 0;
+  mask |= POST_FORCE;
+  mask |= POST_FORCE_RESPA;
+  mask |= END_OF_STEP;
+  return mask;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixTTMMod::init()
+{
+  if (domain->dimension == 2)
+    error->all(FLERR,"Cannot use fix ttm with 2d simulation");
+  if (domain->nonperiodic != 0)
+    error->all(FLERR,"Cannot use nonperiodic boundares with fix ttm");
+  if (domain->triclinic)
+    error->all(FLERR,"Cannot use fix ttm with triclinic box");
+  // set force prefactors
+  for (int i = 1; i <= atom->ntypes; i++) {
+    gfactor1[i] = - gamma_p / force->ftm2v;
+    gfactor2[i] =
+      sqrt(24.0*force->boltz*gamma_p/update->dt/force->mvv2e) / force->ftm2v;
+  }
+  for (int ixnode = 0; ixnode < nxnodes; ixnode++)
+    for (int iynode = 0; iynode < nynodes; iynode++)
+      for (int iznode = 0; iznode < nznodes; iznode++)
+        net_energy_transfer_all[ixnode][iynode][iznode] = 0;
+  if (strstr(update->integrate_style,"respa"))
+    nlevels_respa = ((Respa *) update->integrate)->nlevels;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixTTMMod::setup(int vflag)
+{
+  if (strstr(update->integrate_style,"verlet"))
+    post_force_setup(vflag);
+  else {
+    ((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);
+    post_force_respa_setup(vflag,nlevels_respa-1,0);
+    ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixTTMMod::post_force(int vflag)
+{
+  double **x = atom->x;
+  double **v = atom->v;
+  double **f = atom->f;
+  int *type = atom->type;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  double dx = domain->xprd/nxnodes;
+  double dy = domain->yprd/nynodes;
+  double dz = domain->zprd/nynodes;
+  double gamma1,gamma2;
+  // apply damping and thermostat to all atoms in fix group
+  for (int i = 0; i < nlocal; i++) {
+    if (mask[i] & groupbit) {
+      double xscale = (x[i][0] - domain->boxlo[0])/domain->xprd;
+      double yscale = (x[i][1] - domain->boxlo[1])/domain->yprd;
+      double zscale = (x[i][2] - domain->boxlo[2])/domain->zprd;
+      int ixnode = static_cast<int>(xscale*nxnodes);
+      int iynode = static_cast<int>(yscale*nynodes);
+      int iznode = static_cast<int>(zscale*nznodes);
+      while (ixnode > nxnodes-1) ixnode -= nxnodes;
+      while (iynode > nynodes-1) iynode -= nynodes;
+      while (iznode > nznodes-1) iznode -= nznodes;
+      while (ixnode < 0) ixnode += nxnodes;
+      while (iynode < 0) iynode += nynodes;
+      while (iznode < 0) iznode += nznodes;
+      if (T_electron[ixnode][iynode][iznode] < 0)
+        error->all(FLERR,"Electronic temperature dropped below zero");
+      double tsqrt = sqrt(T_electron[ixnode][iynode][iznode]);
+      gamma1 = gfactor1[type[i]];
+      double vsq = v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2];
+      if (vsq > v_0_sq) gamma1 *= (gamma_p + gamma_s)/gamma_p;
+      gamma2 = gfactor2[type[i]] * tsqrt;
+      if (ixnode >= surface_l){
+        if (ixnode < surface_r){
+          flangevin[i][0] = gamma1*v[i][0] + gamma2*(random->uniform()-0.5);
+          flangevin[i][1] = gamma1*v[i][1] + gamma2*(random->uniform()-0.5);
+          flangevin[i][2] = gamma1*v[i][2] + gamma2*(random->uniform()-0.5);
+          double x_surf = dx*double(surface_l)+dx;
+          double x_at = x[i][0] - domain->boxlo[0];
+          int right_xnode = ixnode + 1;
+          int right_ynode = iynode + 1;
+          int right_znode = iznode + 1;
+          if (right_xnode == nxnodes) right_xnode = 0;
+          if (right_ynode == nynodes) right_ynode = 0;
+          if (right_znode == nznodes) right_znode = 0;
+          int left_xnode = ixnode - 1;
+          int left_ynode = iynode - 1;
+          int left_znode = iznode - 1;
+          if (left_xnode == -1) left_xnode = nxnodes - 1;
+          if (left_ynode == -1) left_ynode = nynodes - 1;
+          if (left_znode == -1) left_znode = nznodes - 1;
+          double T_i = T_electron[ixnode][iynode][iznode];
+          double T_il = T_electron[left_xnode][iynode][iznode];
+          double T_ir = T_electron[right_xnode][iynode][iznode];
+          double T_iu = T_electron[ixnode][right_ynode][iznode];
+          double T_if = T_electron[ixnode][iynode][right_znode];
+          double C_i = el_properties(T_electron[ixnode][iynode][iznode]).el_heat_capacity;
+          double C_il = el_properties(T_electron[left_xnode][iynode][iznode]).el_heat_capacity;
+          double C_ir = el_properties(T_electron[right_xnode][iynode][iznode]).el_heat_capacity;
+          double C_iu = el_properties(T_electron[ixnode][right_ynode][iznode]).el_heat_capacity;
+          double C_if = el_properties(T_electron[ixnode][iynode][right_znode]).el_heat_capacity;
+          double diff_x = (x_at - x_surf)*(x_at - x_surf);
+          diff_x = pow(diff_x,0.5);
+          double len_factor = diff_x/(diff_x+free_path);
+          if (movsur == 1){
+            if (x_at >= x_surf){
+              flangevin[i][0] -= pres_factor/ionic_density*((C_ir*T_ir*free_path/(diff_x+free_path)/(diff_x+free_path)) +
+                                                            (len_factor/dx)*(C_ir*T_ir-C_i*T_i));
+              flangevin[i][1] -= pres_factor/ionic_density/dy*(C_iu*T_iu-C_i*T_i);
+              flangevin[i][2] -= pres_factor/ionic_density/dz*(C_if*T_if-C_i*T_i);
+            }
+          }
+          else{
+            flangevin[i][0] -= pres_factor/ionic_density/dx*(C_ir*T_ir-C_i*T_i);
+            flangevin[i][1] -= pres_factor/ionic_density/dy*(C_iu*T_iu-C_i*T_i);
+            flangevin[i][2] -= pres_factor/ionic_density/dz*(C_if*T_if-C_i*T_i);
+          }
+          f[i][0] += flangevin[i][0];
+          f[i][1] += flangevin[i][1];
+          f[i][2] += flangevin[i][2];
+        }
+      }
+      if (movsur == 1){
+        if (ixnode < surface_l){
+          t_surface_l = ixnode;
+        }
+      }
+    }
+  }
+  MPI_Allreduce(&t_surface_l,&surface_l,1,MPI_INT,MPI_MIN,world);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixTTMMod::post_force_setup(int vflag)
+{
+  double **f = atom->f;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  // apply langevin forces that have been stored from previous run
+  for (int i = 0; i < nlocal; i++) {
+    if (mask[i] & groupbit) {
+      f[i][0] += flangevin[i][0];
+      f[i][1] += flangevin[i][1];
+      f[i][2] += flangevin[i][2];
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixTTMMod::post_force_respa(int vflag, int ilevel, int iloop)
+{
+  if (ilevel == nlevels_respa-1) post_force(vflag);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixTTMMod::post_force_respa_setup(int vflag, int ilevel, int iloop)
+{
+  if (ilevel == nlevels_respa-1) post_force_setup(vflag);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixTTMMod::reset_dt()
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    gfactor2[i] =
+      sqrt(24.0*force->boltz*gamma_p/update->dt/force->mvv2e) / force->ftm2v;
+}
+
+/* ----------------------------------------------------------------------
+   read in initial electron temperatures from a user-specified file
+   only called by proc 0
+------------------------------------------------------------------------- */
+
+void FixTTMMod::read_initial_electron_temperatures()
+{
+  char line[MAXLINE];
+  for (int ixnode = 0; ixnode < nxnodes; ixnode++)
+    for (int iynode = 0; iynode < nynodes; iynode++)
+      for (int iznode = 0; iznode < nznodes; iznode++)
+        T_initial_set[ixnode][iynode][iznode] = 0;
+  // read initial electron temperature values from file
+  int ixnode,iynode,iznode;
+  double T_tmp;
+  while (1) {
+    if (fgets(line,MAXLINE,fpr) == NULL) break;
+    sscanf(line,"%d %d %d %lg",&ixnode,&iynode,&iznode,&T_tmp);
+    if (T_tmp < 0.0) error->one(FLERR,"Fix ttm electron temperatures must be >= 0.0");
+    T_electron[ixnode][iynode][iznode] = T_tmp;
+    T_initial_set[ixnode][iynode][iznode] = 1;
+  }
+  for (int ixnode = 0; ixnode < nxnodes; ixnode++)
+    for (int iynode = 0; iynode < nynodes; iynode++)
+      for (int iznode = 0; iznode < nznodes; iznode++)
+        if (T_initial_set[ixnode][iynode][iznode] == 0)
+          error->one(FLERR,"Initial temperatures not all set in fix ttm");
+  // close file
+  fclose(fpr);
+}
+
+/* ---------------------------------------------------------------------- */
+
+el_heat_capacity_thermal_conductivity FixTTMMod::el_properties(double T_e)
+{
+  el_heat_capacity_thermal_conductivity properties;
+  double T_temp = T_e/1000.0, T_reduced = T_damp*T_temp;
+  double T2 = T_temp*T_temp;
+  double T3 = T2*T_temp;
+  double T4 = T3*T_temp;
+  double poly = esheat_0 + esheat_1*T_temp + esheat_2*T2 + esheat_3*T3 + esheat_4*T4;
+  properties.el_heat_capacity = electronic_density*(poly*exp(-T_reduced*T_reduced) + C_limit); // heat capacity
+  properties.el_thermal_conductivity = el_th_diff*properties.el_heat_capacity; // thermal conductivity
+  return properties;
+}
+double FixTTMMod::el_sp_heat_integral(double T_e)
+{
+  double T_temp = T_e/1000.0, T_reduced = T_damp*T_temp;
+  if (T_damp != 0)
+    return electronic_density*(MY_PIS*(3*esheat_4/pow(T_damp,5)+2*esheat_2/pow(T_damp,3)+4*esheat_0/T_damp)*erf(T_reduced)+
+                               4*esheat_3/pow(T_damp,4)+4*esheat_1/T_damp/T_damp-
+                               ((6*esheat_4*T_temp+4*esheat_3)/pow(T_damp,4)+
+                                (4*esheat_1+4*esheat_4*pow(T_temp,3)+4*esheat_3*T_temp*T_temp+4*esheat_2*T_temp)/T_damp/T_damp)*exp(-T_reduced*T_reduced))*125.0+electronic_density*C_limit*T_e;
+  else
+    return electronic_density*((esheat_0 + C_limit)*T_e + esheat_1*T_temp*T_e/2.0 + esheat_2*T_temp*T_temp*T_e/3.0 + esheat_3*pow(T_temp,3)*T_e/4.0 + esheat_4*pow(T_temp,4)*T_e/5.0);
+}
+void FixTTMMod::end_of_step()
+{
+  double **x = atom->x;
+  double **v = atom->v;
+  double *mass = atom->mass;
+  double *rmass = atom->rmass;
+  int *type = atom->type;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  if (movsur == 1){
+    for (int ixnode = 0; ixnode < nxnodes; ixnode++)
+      for (int iynode = 0; iynode < nynodes; iynode++)
+        for (int iznode = 0; iznode < nznodes; iznode++){
+          double TTT = T_electron[ixnode][iynode][iznode];
+          if (TTT > 0){
+            if (ixnode < t_surface_l)
+              t_surface_l = ixnode;
+          }
+        }
+  }
+  for (int ixnode = 0; ixnode < nxnodes; ixnode++)
+    for (int iynode = 0; iynode < nynodes; iynode++)
+      for (int iznode = 0; iznode < nznodes; iznode++)
+        net_energy_transfer[ixnode][iynode][iznode] = 0;
+  for (int i = 0; i < nlocal; i++)
+    if (mask[i] & groupbit) {
+      double xscale = (x[i][0] - domain->boxlo[0])/domain->xprd;
+      double yscale = (x[i][1] - domain->boxlo[1])/domain->yprd;
+      double zscale = (x[i][2] - domain->boxlo[2])/domain->zprd;
+      int ixnode = static_cast<int>(xscale*nxnodes);
+      int iynode = static_cast<int>(yscale*nynodes);
+      int iznode = static_cast<int>(zscale*nznodes);
+      while (ixnode > nxnodes-1) ixnode -= nxnodes;
+      while (iynode > nynodes-1) iynode -= nynodes;
+      while (iznode > nznodes-1) iznode -= nznodes;
+      while (ixnode < 0) ixnode += nxnodes;
+      while (iynode < 0) iynode += nynodes;
+      while (iznode < 0) iznode += nznodes;
+      if (ixnode >= t_surface_l){
+        if (ixnode < surface_r)
+          net_energy_transfer[ixnode][iynode][iznode] +=
+            (flangevin[i][0]*v[i][0] + flangevin[i][1]*v[i][1] +
+             flangevin[i][2]*v[i][2]);
+      }
+    }
+  MPI_Allreduce(&net_energy_transfer[0][0][0],
+                &net_energy_transfer_all[0][0][0],
+                total_nnodes,MPI_DOUBLE,MPI_SUM,world);
+  double dx = domain->xprd/nxnodes;
+  double dy = domain->yprd/nynodes;
+  double dz = domain->zprd/nznodes;
+  double del_vol = dx*dy*dz;
+  double el_specific_heat = 0.0;
+  double el_thermal_conductivity = el_properties(electron_temperature_min).el_thermal_conductivity;
+  for (int ixnode = 0; ixnode < nxnodes; ixnode++)
+    for (int iynode = 0; iynode < nynodes; iynode++)
+      for (int iznode = 0; iznode < nznodes; iznode++)
+        {
+          if (el_properties(T_electron[ixnode][iynode][iznode]).el_thermal_conductivity > el_thermal_conductivity)
+            el_thermal_conductivity = el_properties(T_electron[ixnode][iynode][iznode]).el_thermal_conductivity;
+          if (el_specific_heat > 0.0)
+            {
+              if ((T_electron[ixnode][iynode][iznode] > 0.0) && (el_properties(T_electron[ixnode][iynode][iznode]).el_heat_capacity < el_specific_heat))
+                el_specific_heat = el_properties(T_electron[ixnode][iynode][iznode]).el_heat_capacity;
+            }
+          else if (T_electron[ixnode][iynode][iznode] > 0.0) el_specific_heat = el_properties(T_electron[ixnode][iynode][iznode]).el_heat_capacity;
+        }
+  // num_inner_timesteps = # of inner steps (thermal solves)
+  // required this MD step to maintain a stable explicit solve
+  int num_inner_timesteps = 1;
+  double inner_dt = update->dt;
+  double stability_criterion = 1.0 -
+    2.0*inner_dt/el_specific_heat *
+    (el_thermal_conductivity*(1.0/dx/dx + 1.0/dy/dy + 1.0/dz/dz));
+  if (stability_criterion < 0.0) {
+    inner_dt = 0.25*el_specific_heat /
+      (el_thermal_conductivity*(1.0/dx/dx + 1.0/dy/dy + 1.0/dz/dz));
+  }
+  num_inner_timesteps = static_cast<unsigned int>(update->dt/inner_dt) + 1;
+  inner_dt = update->dt/double(num_inner_timesteps);
+  if (num_inner_timesteps > 1000000)
+    error->warning(FLERR,"Too many inner timesteps in fix ttm",0);
+  for (int ith_inner_timestep = 0; ith_inner_timestep < num_inner_timesteps;
+       ith_inner_timestep++) {
+    for (int ixnode = 0; ixnode < nxnodes; ixnode++)
+      for (int iynode = 0; iynode < nynodes; iynode++)
+        for (int iznode = 0; iznode < nznodes; iznode++)
+          T_electron_old[ixnode][iynode][iznode] =
+            T_electron[ixnode][iynode][iznode];
+    // compute new electron T profile
+    duration = duration + inner_dt;
+    for (int ixnode = 0; ixnode < nxnodes; ixnode++)
+      for (int iynode = 0; iynode < nynodes; iynode++)
+        for (int iznode = 0; iznode < nznodes; iznode++) {
+          int right_xnode = ixnode + 1;
+          int right_ynode = iynode + 1;
+          int right_znode = iznode + 1;
+          if (right_xnode == nxnodes) right_xnode = 0;
+          if (right_ynode == nynodes) right_ynode = 0;
+          if (right_znode == nznodes) right_znode = 0;
+          int left_xnode = ixnode - 1;
+          int left_ynode = iynode - 1;
+          int left_znode = iznode - 1;
+          if (left_xnode == -1) left_xnode = nxnodes - 1;
+          if (left_ynode == -1) left_ynode = nynodes - 1;
+          if (left_znode == -1) left_znode = nznodes - 1;
+          double skin_layer_d = double(skin_layer);
+          double ixnode_d = double(ixnode);
+          double surface_d = double(t_surface_l);
+          mult_factor = 0.0;
+          if (duration < width){
+            if (ixnode >= t_surface_l) mult_factor = (intensity/(dx*skin_layer_d))*exp((-1.0)*(ixnode_d - surface_d)/skin_layer_d);
+          }
+          if (ixnode < t_surface_l) net_energy_transfer_all[ixnode][iynode][iznode] = 0.0;
+          double cr_vac = 1;
+          if (T_electron_old[ixnode][iynode][iznode] == 0) cr_vac = 0;
+          double cr_v_l_x = 1;
+          if (T_electron_old[left_xnode][iynode][iznode] == 0) cr_v_l_x = 0;
+          double cr_v_r_x = 1;
+          if (T_electron_old[right_xnode][iynode][iznode] == 0) cr_v_r_x = 0;
+          double cr_v_l_y = 1;
+          if (T_electron_old[ixnode][left_ynode][iznode] == 0) cr_v_l_y = 0;
+          double cr_v_r_y = 1;
+          if (T_electron_old[ixnode][right_ynode][iznode] == 0) cr_v_r_y = 0;
+          double cr_v_l_z = 1;
+          if (T_electron_old[ixnode][iynode][left_znode] == 0) cr_v_l_z = 0;
+          double cr_v_r_z = 1;
+          if (T_electron_old[ixnode][iynode][right_znode] == 0) cr_v_r_z = 0;
+          if (cr_vac != 0) {
+            T_electron[ixnode][iynode][iznode] =
+              T_electron_old[ixnode][iynode][iznode] +
+              inner_dt/el_properties(T_electron_old[ixnode][iynode][iznode]).el_heat_capacity *
+              ((cr_v_r_x*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[right_xnode][iynode][iznode]/2.0).el_thermal_conductivity*
+                (T_electron_old[right_xnode][iynode][iznode]-T_electron_old[ixnode][iynode][iznode])/dx -
+                cr_v_l_x*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[left_xnode][iynode][iznode]/2.0).el_thermal_conductivity*
+                (T_electron_old[ixnode][iynode][iznode]-T_electron_old[left_xnode][iynode][iznode])/dx)/dx +
+               (cr_v_r_y*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[ixnode][right_ynode][iznode]/2.0).el_thermal_conductivity*
+                (T_electron_old[ixnode][right_ynode][iznode]-T_electron_old[ixnode][iynode][iznode])/dy -
+                cr_v_l_y*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[ixnode][left_ynode][iznode]/2.0).el_thermal_conductivity*
+                (T_electron_old[ixnode][iynode][iznode]-T_electron_old[ixnode][left_ynode][iznode])/dy)/dy +
+               (cr_v_r_z*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[ixnode][iynode][right_znode]/2.0).el_thermal_conductivity*
+                (T_electron_old[ixnode][iynode][right_znode]-T_electron_old[ixnode][iynode][iznode])/dz -
+                cr_v_l_z*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[ixnode][iynode][left_znode]/2.0).el_thermal_conductivity*
+                (T_electron_old[ixnode][iynode][iznode]-T_electron_old[ixnode][iynode][left_znode])/dz)/dz);
+            T_electron[ixnode][iynode][iznode]+=inner_dt/el_properties(T_electron[ixnode][iynode][iznode]).el_heat_capacity*
+              (mult_factor -
+               net_energy_transfer_all[ixnode][iynode][iznode]/del_vol);
+          }
+          else T_electron[ixnode][iynode][iznode] =
+                 T_electron_old[ixnode][iynode][iznode];
+          if ((T_electron[ixnode][iynode][iznode] > 0.0) && (T_electron[ixnode][iynode][iznode] < electron_temperature_min))
+            T_electron[ixnode][iynode][iznode] = T_electron[ixnode][iynode][iznode] + 0.5*(electron_temperature_min - T_electron[ixnode][iynode][iznode]);
+        }
+  }
+  // output nodal temperatures for current timestep
+  if ((nfileevery) && !(update->ntimestep % nfileevery)) {
+    // compute atomic Ta for each grid point
+    for (int ixnode = 0; ixnode < nxnodes; ixnode++)
+      for (int iynode = 0; iynode < nynodes; iynode++)
+        for (int iznode = 0; iznode < nznodes; iznode++) {
+          nsum[ixnode][iynode][iznode] = 0;
+          nsum_all[ixnode][iynode][iznode] = 0;
+          sum_vsq[ixnode][iynode][iznode] = 0.0;
+          sum_mass_vsq[ixnode][iynode][iznode] = 0.0;
+          sum_vsq_all[ixnode][iynode][iznode] = 0.0;
+          sum_mass_vsq_all[ixnode][iynode][iznode] = 0.0;
+        }
+    double massone;
+    for (int i = 0; i < nlocal; i++)
+      if (mask[i] & groupbit) {
+        if (rmass) massone = rmass[i];
+        else massone = mass[type[i]];
+        double xscale = (x[i][0] - domain->boxlo[0])/domain->xprd;
+        double yscale = (x[i][1] - domain->boxlo[1])/domain->yprd;
+        double zscale = (x[i][2] - domain->boxlo[2])/domain->zprd;
+        int ixnode = static_cast<int>(xscale*nxnodes);
+        int iynode = static_cast<int>(yscale*nynodes);
+        int iznode = static_cast<int>(zscale*nznodes);
+        while (ixnode > nxnodes-1) ixnode -= nxnodes;
+        while (iynode > nynodes-1) iynode -= nynodes;
+        while (iznode > nznodes-1) iznode -= nznodes;
+        while (ixnode < 0) ixnode += nxnodes;
+        while (iynode < 0) iynode += nynodes;
+        while (iznode < 0) iznode += nznodes;
+        double vsq = v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2];
+        nsum[ixnode][iynode][iznode] += 1;
+        sum_vsq[ixnode][iynode][iznode] += vsq;
+        sum_mass_vsq[ixnode][iynode][iznode] += massone*vsq;
+      }
+    MPI_Allreduce(&nsum[0][0][0],&nsum_all[0][0][0],total_nnodes,
+                  MPI_INT,MPI_SUM,world);
+    MPI_Allreduce(&sum_vsq[0][0][0],&sum_vsq_all[0][0][0],total_nnodes,
+                  MPI_DOUBLE,MPI_SUM,world);
+    MPI_Allreduce(&sum_mass_vsq[0][0][0],&sum_mass_vsq_all[0][0][0],
+                  total_nnodes,MPI_DOUBLE,MPI_SUM,world);
+    MPI_Allreduce(&t_surface_l,&surface_l,
+                  1,MPI_INT,MPI_MIN,world);
+    if (me == 0) {
+      fprintf(fp,BIGINT_FORMAT,update->ntimestep);
+      double T_a;
+      for (int ixnode = 0; ixnode < nxnodes; ixnode++)
+        for (int iynode = 0; iynode < nynodes; iynode++)
+          for (int iznode = 0; iznode < nznodes; iznode++) {
+            T_a = 0;
+            if (nsum_all[ixnode][iynode][iznode] > 0){
+              T_a = sum_mass_vsq_all[ixnode][iynode][iznode]/
+                (3.0*force->boltz*nsum_all[ixnode][iynode][iznode]/force->mvv2e);
+              if (movsur == 1){
+                if (T_electron[ixnode][iynode][iznode]==0.0) T_electron[ixnode][iynode][iznode] = electron_temperature_min;
+              }
+            }
+            fprintf(fp," %f",T_a);
+          }
+      fprintf(fp,"\t");
+      for (int ixnode = 0; ixnode < nxnodes; ixnode++)
+        for (int iynode = 0; iynode < nynodes; iynode++)
+          for (int iznode = 0; iznode < nznodes; iznode++)
+            fprintf(fp,"%f ",T_electron[ixnode][iynode][iznode]);
+      fprintf(fp,"\n");
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of 3d grid
+------------------------------------------------------------------------- */
+
+double FixTTMMod::memory_usage()
+{
+  double bytes = 0.0;
+  bytes += 5*total_nnodes * sizeof(int);
+  bytes += 14*total_nnodes * sizeof(double);
+  return bytes;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixTTMMod::grow_arrays(int ngrow)
+{
+  memory->grow(flangevin,ngrow,3,"ttm/mod:flangevin");
+}
+
+/* ----------------------------------------------------------------------
+   return the energy of the electronic subsystem or the net_energy transfer
+   between the subsystems
+------------------------------------------------------------------------- */
+
+double FixTTMMod::compute_vector(int n)
+{
+  double e_energy = 0.0;
+  double transfer_energy = 0.0;
+  double dx = domain->xprd/nxnodes;
+  double dy = domain->yprd/nynodes;
+  double dz = domain->zprd/nznodes;
+  double del_vol = dx*dy*dz;
+  for (int ixnode = 0; ixnode < nxnodes; ixnode++)
+    for (int iynode = 0; iynode < nynodes; iynode++)
+      for (int iznode = 0; iznode < nznodes; iznode++) {
+        e_energy += el_sp_heat_integral(T_electron[ixnode][iynode][iznode])*del_vol;
+        transfer_energy +=
+          net_energy_transfer_all[ixnode][iynode][iznode]*update->dt;
+      }
+  if (n == 0) return e_energy;
+  if (n == 1) return transfer_energy;
+  return 0.0;
+}
+
+/* ----------------------------------------------------------------------
+   pack entire state of Fix into one write
+------------------------------------------------------------------------- */
+
+void FixTTMMod::write_restart(FILE *fp)
+{
+  double *rlist;
+  memory->create(rlist,nxnodes*nynodes*nznodes+1,"ttm/mod:rlist");
+  int n = 0;
+  rlist[n++] = seed;
+  for (int ixnode = 0; ixnode < nxnodes; ixnode++)
+    for (int iynode = 0; iynode < nynodes; iynode++)
+      for (int iznode = 0; iznode < nznodes; iznode++)
+        rlist[n++] = T_electron[ixnode][iynode][iznode];
+  if (comm->me == 0) {
+    int size = n * sizeof(double);
+    fwrite(&size,sizeof(int),1,fp);
+    fwrite(rlist,sizeof(double),n,fp);
+  }
+  memory->destroy(rlist);
+}
+
+/* ----------------------------------------------------------------------
+   use state info from restart file to restart the Fix
+------------------------------------------------------------------------- */
+
+void FixTTMMod::restart(char *buf)
+{
+  int n = 0;
+  double *rlist = (double *) buf;
+  // the seed must be changed from the initial seed
+  seed = static_cast<int> (0.5*rlist[n++]);
+  for (int ixnode = 0; ixnode < nxnodes; ixnode++)
+    for (int iynode = 0; iynode < nynodes; iynode++)
+      for (int iznode = 0; iznode < nznodes; iznode++)
+        T_electron[ixnode][iynode][iznode] = rlist[n++];
+  delete random;
+  random = new RanMars(lmp,seed+comm->me);
+}
+
+/* ----------------------------------------------------------------------
+   pack values in local atom-based arrays for restart file
+------------------------------------------------------------------------- */
+
+int FixTTMMod::pack_restart(int i, double *buf)
+{
+  buf[0] = 4;
+  buf[1] = flangevin[i][0];
+  buf[2] = flangevin[i][1];
+  buf[3] = flangevin[i][2];
+  return 4;
+}
+
+/* ----------------------------------------------------------------------
+   unpack values from atom->extra array to restart the fix
+------------------------------------------------------------------------- */
+
+void FixTTMMod::unpack_restart(int nlocal, int nth)
+{
+  double **extra = atom->extra;
+  // skip to Nth set of extra values
+  int m = 0;
+  for (int i = 0; i < nth; i++) m += static_cast<int> (extra[nlocal][m]);
+  m++;
+  flangevin[nlocal][0] = extra[nlocal][m++];
+  flangevin[nlocal][1] = extra[nlocal][m++];
+  flangevin[nlocal][2] = extra[nlocal][m++];
+}
+
+/* ----------------------------------------------------------------------
+   maxsize of any atom's restart data
+------------------------------------------------------------------------- */
+
+int FixTTMMod::maxsize_restart()
+{
+  return 4;
+}
+
+/* ----------------------------------------------------------------------
+   size of atom nlocal's restart data
+------------------------------------------------------------------------- */
+
+int FixTTMMod::size_restart(int nlocal)
+{
+  return 4;
+}
diff --git a/src/USER-MISC/fix_ttm_mod.h b/src/USER-MISC/fix_ttm_mod.h
new file mode 100644
index 0000000000..11a68e4485
--- /dev/null
+++ b/src/USER-MISC/fix_ttm_mod.h
@@ -0,0 +1,88 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(ttm/mod,FixTTMMod)
+
+#else
+
+#ifndef LMP_FIX_TTM_MOD_H
+#define LMP_FIX_TTM_MOD_H
+
+#include "fix.h"
+
+namespace LAMMPS_NS {
+
+struct el_heat_capacity_thermal_conductivity {
+double el_heat_capacity;
+double el_thermal_conductivity;
+};
+
+class FixTTMMod : public Fix {
+ public:
+  FixTTMMod(class LAMMPS *, int, char **);
+  ~FixTTMMod();
+  int setmask();
+  void init();
+  void setup(int);
+  void post_force(int);
+  void post_force_respa(int, int, int);
+  void post_force_setup(int);
+  void post_force_respa_setup(int, int, int);
+  void end_of_step();
+  void reset_dt();
+  void write_restart(FILE *);
+  void restart(char *);
+  int pack_restart(int, double *);
+  void unpack_restart(int, int);
+  int size_restart(int);
+  int maxsize_restart();
+  double memory_usage();
+  void grow_arrays(int);
+  double compute_vector(int);
+
+ private:
+  int me;
+  int nfileevery;
+  int nlevels_respa;
+  int seed;
+  class RanMars *random;
+  FILE *fp,*fpr,*fpr_2;
+  int nxnodes,nynodes,nznodes,total_nnodes;
+  int ***nsum;
+  int ***nsum_all,***T_initial_set;
+  double *gfactor1,*gfactor2,*ratio;
+  double **flangevin;
+  double ***T_electron,***T_electron_old,***T_electron_first;
+  double ***sum_vsq,***sum_mass_vsq;
+  double ***sum_vsq_all,***sum_mass_vsq_all;
+  double ***net_energy_transfer,***net_energy_transfer_all;
+  double gamma_p,gamma_s,v_0,v_0_sq;
+  int skin_layer,surface_l,surface_r,t_surface_l,t_surface_r;
+  int movsur;
+  double esheat_0,esheat_1,esheat_2,esheat_3,esheat_4,C_limit,electronic_density;
+  double el_th_diff,T_damp;
+  double intensity,width,duration,surface_double;
+  double mult_factor,ttm_dt;
+  double pres_factor,free_path,ionic_density;
+  double electron_temperature_min;
+  el_heat_capacity_thermal_conductivity el_properties(double);
+  double el_sp_heat_integral(double);
+  void read_initial_electron_temperatures();
+};
+
+}
+
+#endif
+#endif
-- 
GitLab


From 9c4164eb1b48ab553c6a561b2aed2f661fd3da45 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Feb 2015 21:08:36 +0000
Subject: [PATCH 183/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13041
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_intro.html | 2 +-
 doc/Section_intro.txt  | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/doc/Section_intro.html b/doc/Section_intro.html
index e4233e1fd7..9b28e727ae 100644
--- a/doc/Section_intro.html
+++ b/doc/Section_intro.html
@@ -258,7 +258,7 @@ molecular dynamics options:
 <LI><A HREF = "fix_atc.html">atom-to-continuum coupling</A> with finite elements
 <LI>coupled rigid body integration via the <A HREF = "fix_poems.html">POEMS</A> library
 <LI><A HREF = "fix_qmmm.html">QM/MM coupling</A>
-<LI><A HREF = "fix_ipi.html">path-integral molecular dynamics (PIMD)</A>
+<LI><A HREF = "fix_ipi.html">path-integral molecular dynamics (PIMD)</A> and <A HREF = "fix_pimd.html">this as well</A>
 <LI><A HREF = "fix_gcmc.html">grand canonical Monte Carlo</A> insertions/deletions
 <LI><A HREF = "pair_dsmc.html">Direct Simulation Monte Carlo</A> for low-density fluids
 <LI><A HREF = "pair_peri.html">Peridynamics mesoscale modeling</A>
diff --git a/doc/Section_intro.txt b/doc/Section_intro.txt
index 5021af41c8..195ab7b604 100644
--- a/doc/Section_intro.txt
+++ b/doc/Section_intro.txt
@@ -256,7 +256,7 @@ molecular dynamics options:
 "atom-to-continuum coupling"_fix_atc.html with finite elements
 coupled rigid body integration via the "POEMS"_fix_poems.html library
 "QM/MM coupling"_fix_qmmm.html
-"path-integral molecular dynamics (PIMD)"_fix_ipi.html
+"path-integral molecular dynamics (PIMD)"_fix_ipi.html and "this as well"_fix_pimd.html
 "grand canonical Monte Carlo"_fix_gcmc.html insertions/deletions
 "Direct Simulation Monte Carlo"_pair_dsmc.html for low-density fluids
 "Peridynamics mesoscale modeling"_pair_peri.html
-- 
GitLab


From 0a2d3e80fbf443f5a2ded5b9394cbb1b768dd98a Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Feb 2015 21:08:55 +0000
Subject: [PATCH 184/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13042
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index f850173f97..292e301e3c 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "1 Feb 2015"
+#define LAMMPS_VERSION "2 Feb 2015"
-- 
GitLab


From 6140416eba70e5daa0ee9e59d1654fb62c4697d5 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Feb 2015 21:08:58 +0000
Subject: [PATCH 185/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13043
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index 142e9c0ff8..ae3c4be40c 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="1 Feb 2015 version">
+<META NAME="docnumber" CONTENT="2 Feb 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>1 Feb 2015 version 
+<CENTER><H4>2 Feb 2015 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index a42afa4bdc..9a545a0525 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="1 Feb 2015 version">
+<META NAME="docnumber" CONTENT="2 Feb 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-1 Feb 2015 version :c,h4
+2 Feb 2015 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From 48f4fac6bacc925c24fc79e6d5defe9185f62a31 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Feb 2015 21:18:27 +0000
Subject: [PATCH 186/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13045
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_commands.html |   6 +-
 doc/Section_commands.txt  |   1 +
 doc/fix_tfmc.html         | 168 ++++++++++++++++++++++++++++++++++++++
 doc/fix_tfmc.txt          | 152 ++++++++++++++++++++++++++++++++++
 4 files changed, 324 insertions(+), 3 deletions(-)
 create mode 100644 doc/fix_tfmc.html
 create mode 100644 doc/fix_tfmc.txt

diff --git a/doc/Section_commands.html b/doc/Section_commands.html
index f80afe7b67..608b5346c3 100644
--- a/doc/Section_commands.html
+++ b/doc/Section_commands.html
@@ -410,9 +410,9 @@ g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
 <TR ALIGN="center"><TD ><A HREF = "fix_qeq.html">qeq/dynamic</A></TD><TD ><A HREF = "fix_qeq.html">qeq/point</A></TD><TD ><A HREF = "fix_qeq.html">qeq/shielded</A></TD><TD ><A HREF = "fix_qeq.html">qeq/slater</A></TD><TD ><A HREF = "fix_reax_bonds.html">reax/bonds</A></TD><TD ><A HREF = "fix_recenter.html">recenter</A></TD><TD ><A HREF = "fix_restrain.html">restrain</A></TD><TD ><A HREF = "fix_rigid.html">rigid (o)</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "fix_rigid.html">rigid/nph (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/npt (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nve (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nvt (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small/nph</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small/npt</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small/nve</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "fix_rigid.html">rigid/small/nvt</A></TD><TD ><A HREF = "fix_setforce.html">setforce (c)</A></TD><TD ><A HREF = "fix_shake.html">shake (c)</A></TD><TD ><A HREF = "fix_spring.html">spring</A></TD><TD ><A HREF = "fix_spring_rg.html">spring/rg</A></TD><TD ><A HREF = "fix_spring_self.html">spring/self</A></TD><TD ><A HREF = "fix_srd.html">srd</A></TD><TD ><A HREF = "fix_store_force.html">store/force</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_store_state.html">store/state</A></TD><TD ><A HREF = "fix_temp_berendsen.html">temp/berendsen (c)</A></TD><TD ><A HREF = "fix_temp_csvr.html">temp/csvr</A></TD><TD ><A HREF = "fix_temp_rescale.html">temp/rescale (c)</A></TD><TD ><A HREF = "fix_thermal_conductivity.html">thermal/conductivity</A></TD><TD ><A HREF = "fix_tmd.html">tmd</A></TD><TD ><A HREF = "fix_ttm.html">ttm</A></TD><TD ><A HREF = "fix_tune_kspace.html">tune/kspace</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_vector.html">vector</A></TD><TD ><A HREF = "fix_viscosity.html">viscosity</A></TD><TD ><A HREF = "fix_viscous.html">viscous (c)</A></TD><TD ><A HREF = "fix_wall.html">wall/colloid</A></TD><TD ><A HREF = "fix_wall_gran.html">wall/gran</A></TD><TD ><A HREF = "fix_wall.html">wall/harmonic</A></TD><TD ><A HREF = "fix_wall.html">wall/lj1043</A></TD><TD ><A HREF = "fix_wall.html">wall/lj126</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_wall.html">wall/lj93</A></TD><TD ><A HREF = "fix_wall_piston.html">wall/piston</A></TD><TD ><A HREF = "fix_wall_reflect.html">wall/reflect</A></TD><TD ><A HREF = "fix_wall_region.html">wall/region</A></TD><TD ><A HREF = "fix_wall_srd.html">wall/srd</A> 
+<TR ALIGN="center"><TD ><A HREF = "fix_store_state.html">store/state</A></TD><TD ><A HREF = "fix_temp_berendsen.html">temp/berendsen (c)</A></TD><TD ><A HREF = "fix_temp_csvr.html">temp/csvr</A></TD><TD ><A HREF = "fix_temp_rescale.html">temp/rescale (c)</A></TD><TD ><A HREF = "fix_tfmc.html">tfmc</A></TD><TD ><A HREF = "fix_thermal_conductivity.html">thermal/conductivity</A></TD><TD ><A HREF = "fix_tmd.html">tmd</A></TD><TD ><A HREF = "fix_ttm.html">ttm</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_tune_kspace.html">tune/kspace</A></TD><TD ><A HREF = "fix_vector.html">vector</A></TD><TD ><A HREF = "fix_viscosity.html">viscosity</A></TD><TD ><A HREF = "fix_viscous.html">viscous (c)</A></TD><TD ><A HREF = "fix_wall.html">wall/colloid</A></TD><TD ><A HREF = "fix_wall_gran.html">wall/gran</A></TD><TD ><A HREF = "fix_wall.html">wall/harmonic</A></TD><TD ><A HREF = "fix_wall.html">wall/lj1043</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_wall.html">wall/lj126</A></TD><TD ><A HREF = "fix_wall.html">wall/lj93</A></TD><TD ><A HREF = "fix_wall_piston.html">wall/piston</A></TD><TD ><A HREF = "fix_wall_reflect.html">wall/reflect</A></TD><TD ><A HREF = "fix_wall_region.html">wall/region</A></TD><TD ><A HREF = "fix_wall_srd.html">wall/srd</A> 
 </TD></TR></TABLE></DIV>
 
 <P>These are additional fix styles in USER packages, which can be used if
diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt
index 32807eabcf..2b9efad671 100644
--- a/doc/Section_commands.txt
+++ b/doc/Section_commands.txt
@@ -558,6 +558,7 @@ g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
 "temp/berendsen (c)"_fix_temp_berendsen.html,
 "temp/csvr"_fix_temp_csvr.html,
 "temp/rescale (c)"_fix_temp_rescale.html,
+"tfmc"_fix_tfmc.html,
 "thermal/conductivity"_fix_thermal_conductivity.html,
 "tmd"_fix_tmd.html,
 "ttm"_fix_ttm.html,
diff --git a/doc/fix_tfmc.html b/doc/fix_tfmc.html
new file mode 100644
index 0000000000..dd69b02f96
--- /dev/null
+++ b/doc/fix_tfmc.html
@@ -0,0 +1,168 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
+
+
+
+
+
+
+<HR>
+
+<H3>fix tfmc command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID tfmc Delta Temp seed keyword value 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>tfmc = style name of this fix command 
+
+<LI>Delta = maximal displacement length (distance units) 
+
+<LI>Temp = imposed temperature of the system 
+
+<LI>seed = random number seed (positive integer) 
+
+<LI>zero or more keyword/arg pairs may be appended 
+
+<LI>keyword = <I>com</I> or <I>rot</I> 
+
+<PRE>  <I>com</I> args = xflag yflag zflag
+    xflag,yflag,zflag = 0/1 to exclude/include each dimension
+  <I>rot</I> args = none 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all tfmc 0.1 1000.0 159345
+fix 1 all tfmc 0.05 600.0 658943 com 1 1 0 
+fix 1 all tfmc 0.1 750.0 387068 com 1 1 1 rot 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Perform uniform-acceptance force-bias Monte Carlo (fbMC) simulations,
+using the time-stamped force-bias Monte Carlo (tfMC) algorithm
+described in <A HREF = "#Mees">(Mees)</A> and <A HREF = "#Bal">(Bal)</A>.
+</P>
+<P>One successful use case of force-bias Monte Carlo methods is that they
+can be used to extend the time scale of atomistic simulations, in
+particular when long time scale relaxation effects must be considered;
+some interesting examples are given in the review by <A HREF = "#Neyts">(Neyts)</A>.
+An example of a typical use case would be the modelling of chemical
+vapour deposition (CVD) processes on a surface, in which impacts by
+gas-phase species can be performed using MD, but subsequent relaxation
+of the surface is too slow to be done using MD only. Using tfMC can
+allow for a much faster relaxation of the surface, so that higher
+fluxes can be used, effectively extending the time scale of the
+simulation. (Such an alternating simulation approach could be set up
+using a <A HREF = "jump.html">loop</A>.)
+</P>
+<P>The initial version of tfMC algorithm in <A HREF = "#Mees">(Mees)</A> contained an
+estimation of the effective time scale of such a simulation, but it
+was later shown that the speed-up one can gain from a tfMC simulation
+is system- and process-dependent, ranging from none to several orders
+of magnitude. In general, solid-state processes such as
+(re)crystallisation or growth can be accelerated by up to two or three
+orders of magnitude, whereas diffusion in the liquid phase is not
+accelerated at all. The observed pseudodynamics when using the tfMC
+method is not the actual dynamics one would obtain using MD, but the
+relative importance of processes can match the actual relative
+dynamics of the system quite well, provided <I>Delta</I> is chosen with
+care. Thus, the system's equilibrium is reached faster than in MD,
+along a path that is generally roughly similar to a typical MD
+simulation (but not necessarily so). See <A HREF = "#Bal">(Bal)</A> for details.
+</P>
+<P>Each step, all atoms in the selected group are displaced using the
+stochastic tfMC algorithm, which is designed to sample the canonical
+(NVT) ensemble at the temperature <I>Temp</I>. Although tfMC is a Monte
+Carlo algorithm and thus strictly speaking does not perform time
+integration, it is similar in the sense that it uses the forces on all
+atoms in order to update their positions. Therefore, it is implemented
+as a time integration fix, and no other fixes of this type (such as
+<A HREF = "fix_nve.html">fix nve</A>) should be used at the same time. Because
+velocities do not play a role in this kind of Monte Carlo simulations,
+instantaneous temperatures as calculated by <A HREF = "compute_temp.html">temperature
+computes</A> or <A HREF = "thermo_style.html">thermodynamic
+output</A> have no meaning: the only relevant
+temperature is the sampling temperature <I>Temp</I>.  Similarly, performing
+tfMC simulations does not require setting a <A HREF = "timestep.html">timestep</A>
+and the <A HREF = "thermo_style.html">simulated time</A> as calculated by LAMMPS is
+meaningless.
+</P>
+<P>The critical parameter determining the success of a tfMC simulation is
+<I>Delta</I>, the maximal displacement length of the lightest element in
+the system: the larger it is, the longer the effective time scale of
+the simulation will be (there is an approximately quadratic
+dependence). However, <I>Delta</I> must also be chosen sufficiently small
+in order to comply with detailed balance; in general values between 5
+and 10 % of the nearest neighbor distance are found to be a good
+choice. For a more extensive discussion with specific examples, please
+refer to <A HREF = "#Bal">(Bal)</A>, which also describes how the code calculates
+element-specific maximal displacements from <I>Delta</I>, based on the
+fourth root of their mass.
+</P>
+<P>Because of the uncorrelated movements of the atoms, the center-of-mass
+of the fix group will not necessarily be stationary, just like its
+orientation. When the <I>com</I> keyword is used, all atom positions will
+be shifted (after every tfMC iteration) in order to fix the position
+of the center-of-mass along the included directions, by setting the
+corresponding flag to 1. The <I>rot</I> keyword does the same for the
+rotational component of the tfMC displacements after every iteration.
+</P>
+<P>IMPORTANT NOTE: the <I>com</I> and <I>rot</I> keywords should not be used if an
+external force is acting on the specified fix group, along the
+included directions. This can be either a true external force (e.g.
+through <A HREF = "fix_wall.html">fix wall</A>) or forces due to the interaction
+with atoms not included in the fix group. This is because in such
+cases, translations or rotations of the fix group could be induced by
+these external forces, and removing them will lead to a violation of
+detailed balance.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.
+</P>
+<P>None of the <A HREF = "fix_modify.html">fix_modify</A> options are relevant to this
+fix.
+</P>
+<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the MC package.  It is only enabled if LAMMPS was
+built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>This fix is not compatible with <A HREF = "fix_shake.html">fix shake</A>. 
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_gcmc.html">fix gcmc</A>, <A HREF = "fix_nh.html">fix nvt</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option default is com = 0 0 0
+</P>
+<HR>
+
+<A NAME = "Bal"></A>
+
+<P><B>(Bal)</B> K. M Bal and E. C. Neyts, J. Chem. Phys. 141, 204104 (2014).
+</P>
+<A NAME = "Mees"></A>
+
+<P><B>(Mees)</B> M. J. Mees, G. Pourtois, E. C. Neyts, B. J. Thijsse, and
+A. Stesmans, Phys. Rev. B 85, 134301 (2012).
+</P>
+<A NAME = "Neyts"></A>
+
+<P><B>(Neyts)</B> E. C. Neyts and A. Bogaerts, Theor. Chem. Acc. 132, 1320
+(2013).
+</P>
+</HTML>
diff --git a/doc/fix_tfmc.txt b/doc/fix_tfmc.txt
new file mode 100644
index 0000000000..ffe47a18c5
--- /dev/null
+++ b/doc/fix_tfmc.txt
@@ -0,0 +1,152 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+fix tfmc command :h3
+
+[Syntax:]
+
+fix ID group-ID tfmc Delta Temp seed keyword value :pre
+
+ID, group-ID are documented in "fix"_fix.html command :ulb,l
+tfmc = style name of this fix command :l
+Delta = maximal displacement length (distance units) :l
+Temp = imposed temperature of the system :l
+seed = random number seed (positive integer) :l
+zero or more keyword/arg pairs may be appended :l
+keyword = {com} or {rot} :l
+  {com} args = xflag yflag zflag
+    xflag,yflag,zflag = 0/1 to exclude/include each dimension
+  {rot} args = none :pre
+:ule
+
+[Examples:]
+
+fix 1 all tfmc 0.1 1000.0 159345
+fix 1 all tfmc 0.05 600.0 658943 com 1 1 0 
+fix 1 all tfmc 0.1 750.0 387068 com 1 1 1 rot :pre
+
+[Description:]
+
+Perform uniform-acceptance force-bias Monte Carlo (fbMC) simulations,
+using the time-stamped force-bias Monte Carlo (tfMC) algorithm
+described in "(Mees)"_#Mees and "(Bal)"_#Bal.
+
+One successful use case of force-bias Monte Carlo methods is that they
+can be used to extend the time scale of atomistic simulations, in
+particular when long time scale relaxation effects must be considered;
+some interesting examples are given in the review by "(Neyts)"_#Neyts.
+An example of a typical use case would be the modelling of chemical
+vapour deposition (CVD) processes on a surface, in which impacts by
+gas-phase species can be performed using MD, but subsequent relaxation
+of the surface is too slow to be done using MD only. Using tfMC can
+allow for a much faster relaxation of the surface, so that higher
+fluxes can be used, effectively extending the time scale of the
+simulation. (Such an alternating simulation approach could be set up
+using a "loop"_jump.html.)
+
+The initial version of tfMC algorithm in "(Mees)"_#Mees contained an
+estimation of the effective time scale of such a simulation, but it
+was later shown that the speed-up one can gain from a tfMC simulation
+is system- and process-dependent, ranging from none to several orders
+of magnitude. In general, solid-state processes such as
+(re)crystallisation or growth can be accelerated by up to two or three
+orders of magnitude, whereas diffusion in the liquid phase is not
+accelerated at all. The observed pseudodynamics when using the tfMC
+method is not the actual dynamics one would obtain using MD, but the
+relative importance of processes can match the actual relative
+dynamics of the system quite well, provided {Delta} is chosen with
+care. Thus, the system's equilibrium is reached faster than in MD,
+along a path that is generally roughly similar to a typical MD
+simulation (but not necessarily so). See "(Bal)"_#Bal for details.
+
+Each step, all atoms in the selected group are displaced using the
+stochastic tfMC algorithm, which is designed to sample the canonical
+(NVT) ensemble at the temperature {Temp}. Although tfMC is a Monte
+Carlo algorithm and thus strictly speaking does not perform time
+integration, it is similar in the sense that it uses the forces on all
+atoms in order to update their positions. Therefore, it is implemented
+as a time integration fix, and no other fixes of this type (such as
+"fix nve"_fix_nve.html) should be used at the same time. Because
+velocities do not play a role in this kind of Monte Carlo simulations,
+instantaneous temperatures as calculated by "temperature
+computes"_compute_temp.html or "thermodynamic
+output"_thermo_style.html have no meaning: the only relevant
+temperature is the sampling temperature {Temp}.  Similarly, performing
+tfMC simulations does not require setting a "timestep"_timestep.html
+and the "simulated time"_thermo_style.html as calculated by LAMMPS is
+meaningless.
+
+The critical parameter determining the success of a tfMC simulation is
+{Delta}, the maximal displacement length of the lightest element in
+the system: the larger it is, the longer the effective time scale of
+the simulation will be (there is an approximately quadratic
+dependence). However, {Delta} must also be chosen sufficiently small
+in order to comply with detailed balance; in general values between 5
+and 10 % of the nearest neighbor distance are found to be a good
+choice. For a more extensive discussion with specific examples, please
+refer to "(Bal)"_#Bal, which also describes how the code calculates
+element-specific maximal displacements from {Delta}, based on the
+fourth root of their mass.
+
+Because of the uncorrelated movements of the atoms, the center-of-mass
+of the fix group will not necessarily be stationary, just like its
+orientation. When the {com} keyword is used, all atom positions will
+be shifted (after every tfMC iteration) in order to fix the position
+of the center-of-mass along the included directions, by setting the
+corresponding flag to 1. The {rot} keyword does the same for the
+rotational component of the tfMC displacements after every iteration.
+
+IMPORTANT NOTE: the {com} and {rot} keywords should not be used if an
+external force is acting on the specified fix group, along the
+included directions. This can be either a true external force (e.g.
+through "fix wall"_fix_wall.html) or forces due to the interaction
+with atoms not included in the fix group. This is because in such
+cases, translations or rotations of the fix group could be induced by
+these external forces, and removing them will lead to a violation of
+detailed balance.
+
+:line
+
+[Restart, fix_modify, output, run start/stop, minimize info:]
+
+No information about this fix is written to "binary restart
+files"_restart.html.
+
+None of the "fix_modify"_fix_modify.html options are relevant to this
+fix.
+
+This fix is not invoked during "energy minimization"_minimize.html.
+
+[Restrictions:]
+
+This fix is part of the MC package.  It is only enabled if LAMMPS was
+built with that package.  See the "Making
+LAMMPS"_Section_start.html#start_3 section for more info.
+
+This fix is not compatible with "fix shake"_fix_shake.html. 
+
+[Related commands:]
+
+"fix gcmc"_fix_gcmc.html, "fix nvt"_fix_nh.html
+
+[Default:]
+
+The option default is com = 0 0 0
+
+:line
+
+:link(Bal)
+[(Bal)] K. M Bal and E. C. Neyts, J. Chem. Phys. 141, 204104 (2014).
+
+:link(Mees)
+[(Mees)] M. J. Mees, G. Pourtois, E. C. Neyts, B. J. Thijsse, and
+A. Stesmans, Phys. Rev. B 85, 134301 (2012).
+
+:link(Neyts)
+[(Neyts)] E. C. Neyts and A. Bogaerts, Theor. Chem. Acc. 132, 1320
+(2013).
-- 
GitLab


From bd600792ac5684417cce1d7952934122df4bc9c4 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Feb 2015 21:19:32 +0000
Subject: [PATCH 187/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13046
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MC/fix_tfmc.cpp | 294 ++++++++++++++++++++++++++++++++++++++++++++
 src/MC/fix_tfmc.h   |  72 +++++++++++
 2 files changed, 366 insertions(+)
 create mode 100755 src/MC/fix_tfmc.cpp
 create mode 100755 src/MC/fix_tfmc.h

diff --git a/src/MC/fix_tfmc.cpp b/src/MC/fix_tfmc.cpp
new file mode 100755
index 0000000000..fb8bd19e77
--- /dev/null
+++ b/src/MC/fix_tfmc.cpp
@@ -0,0 +1,294 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Kristof Bal (University of Antwerp, Belgium)
+------------------------------------------------------------------------- */
+
+#include "fix_tfmc.h"
+#include "mpi.h"
+#include "string.h"
+#include "math.h"
+#include "float.h"
+#include "atom.h"
+#include "force.h"
+#include "update.h"
+#include "group.h"
+#include "random_mars.h"
+#include "comm.h"
+#include "domain.h"
+#include "memory.h"
+#include "modify.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+FixTFMC::FixTFMC(LAMMPS *lmp, int narg, char **arg) :
+  Fix(lmp, narg, arg)
+{
+  if (narg < 6) error->all(FLERR,"Illegal fix tfmc command");
+
+  // although we are not doing MD, we would like to use tfMC as an MD "drop in"
+  time_integrate = 1;
+  
+  d_max = force->numeric(FLERR,arg[3]);
+  T_set = force->numeric(FLERR,arg[4]);
+  seed = force->inumeric(FLERR,arg[5]);
+  
+  if (d_max <= 0) error->all(FLERR,"Fix tfmc displacement length must be > 0");
+  if (T_set <= 0) error->all(FLERR,"Fix tfmc temperature must be > 0");
+  if (seed <= 0) error->all(FLERR,"Illegal fix tfmc random seed");
+
+  // additional keywords
+
+  comflag = 0;
+  rotflag = 0;
+
+  int iarg = 6;
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"com") == 0) {
+      if (iarg+4 > narg) error->all(FLERR,"Illegal fix tfmc command");
+      comflag = 1;
+      xflag = force->inumeric(FLERR,arg[iarg+1]);
+      yflag = force->inumeric(FLERR,arg[iarg+2]);
+      zflag = force->inumeric(FLERR,arg[iarg+3]);
+      iarg += 4;
+    } else if (strcmp(arg[iarg],"rot") == 0) {
+      if (iarg+1 > narg) error->all(FLERR,"Illegal fix tfmc command");
+      rotflag = 1;
+      iarg += 1;
+    } else error->all(FLERR,"Illegal fix tfmc command");
+  }
+
+  // error checks
+  if (comflag)
+    if (xflag < 0 || xflag > 1 || yflag < 0 || yflag > 1 ||
+        zflag < 0 || zflag > 1) 
+      error->all(FLERR,"Illegal fix tfmc command");
+    if (xflag + yflag + zflag == 0) 
+      comflag = 0;
+
+  if (rotflag) {
+    xd = NULL;
+    nmax = -1;
+  }
+  
+  random_num = new RanMars(lmp,seed + comm->me);
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixTFMC::~FixTFMC()
+{
+  delete random_num;
+  if (rotflag) {
+    memory->destroy(xd);
+    xd = NULL;
+    nmax = -1;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixTFMC::setmask()
+{
+  int mask = 0;
+  mask |= INITIAL_INTEGRATE;
+  return mask;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixTFMC::init()
+{
+  // shake cannot be handled because it requires velocities
+  // (and real MD in general)
+  int has_shake = 0;
+  for (int i = 0; i < modify->nfix; i++)
+    if (strcmp(modify->fix[i]->style,"shake") == 0) ++has_shake;
+
+  if (has_shake > 0)
+    error->all(FLERR,"Fix tfmc is not compatible with fix shake");
+
+  // obtain lowest mass in the system
+  // We do this here, in init(), rather than in initial_integrate().
+  // This might seem somewhat odd: after all, another atom could be added with a 
+  // mass smaller than mass_min (in the case of a per-particle mass), so mass_min
+  // should change during the run. However, this would imply that the overall
+  // meaning of the input Delta is not very well-defined, because its meaning
+  // can change during the run. So we'll assume all particle types (in terms of
+  // possible masses) are defined before the run starts
+
+  double *rmass = atom->rmass;
+  double *mass = atom->mass;
+  int *type = atom->type;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+  double mass_min_local = DBL_MAX;
+  if (rmass) {
+    for (int i = 0; i < nlocal; i++)
+      if (mask[i] & groupbit) {
+        if (mass_min_local > rmass[i]) mass_min_local = rmass[i];
+      }
+  } else {
+    for (int i = 0; i < nlocal; i++)
+      if (mask[i] & groupbit) {
+        if (mass_min_local > mass[type[i]]) mass_min_local = mass[type[i]];
+      }
+  }
+  MPI_Allreduce(&mass_min_local,&mass_min,1,MPI_DOUBLE,MPI_MIN,world);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixTFMC::initial_integrate(int vflag)
+{
+  double boltz = force->boltz;
+  double **x = atom->x;
+  double **f = atom->f;
+  double *rmass = atom->rmass;
+  double *mass = atom->mass;
+  double massone;
+  double masstotal;
+  double xcm_d[3], xcm_dall[3];
+  double d_i, xi;
+  double gamma, gamma_exp, gamma_expi;
+  double P_acc, P_ran;
+  int *type = atom->type;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+  // in case we wish to track (and zero) the com movement 
+  if (comflag) {
+    xcm_d[0] = 0.0;
+    xcm_d[1] = 0.0;
+    xcm_d[2] = 0.0;
+  }
+
+  // displacement vector, needed to calculate (and zero) rotation
+  if (rotflag && nmax < nlocal) {
+    nmax = nlocal + 1;
+    memory->destroy(xd);
+    memory->create(xd,nmax,3,"tfmc:xd");
+  }
+
+  // generate displacements for each atom
+  for (int i = 0; i < nlocal; i++) {
+    if (mask[i] & groupbit) {
+      if (rmass) massone = rmass[i];
+      else massone = mass[type[i]];
+      d_i = d_max * pow(mass_min/massone, 0.25);
+      for (int j = 0; j < 3; j++) {
+        P_acc = 0.0;
+        P_ran = 1.0;
+        gamma = f[i][j] * d_i / (2.0*boltz*T_set);
+        gamma_exp = exp(gamma);
+        gamma_expi = 1.0/gamma_exp;
+        // generate displacements according to the tfMC distribution
+        while (P_acc < P_ran) {
+          xi = 2.0*random_num->uniform() - 1.0;
+          P_ran = random_num->uniform();
+          if (xi < 0) {
+            P_acc = exp(2.0*xi*gamma) * gamma_exp - gamma_expi;
+            P_acc = P_acc / (gamma_exp - gamma_expi);
+          } else if (xi > 0) {
+            P_acc = gamma_exp - exp(2.0*xi*gamma) * gamma_expi;
+            P_acc = P_acc / (gamma_exp - gamma_expi);
+          } else {
+            P_acc = 1.0;
+          }
+        }
+        // displace
+        x[i][j] += xi * d_i;
+        if (comflag) xcm_d[j] += xi * d_i * massone;
+        if (rotflag) xd[i][j] = xi * d_i;
+      }
+    }
+  }
+
+  // if post factum zeroing of linear or rotational motion
+  if (comflag || rotflag) masstotal = group->mass(igroup);
+
+  // zero com motion
+  if (comflag == 1 && group->count(igroup) != 0) {
+    MPI_Allreduce(xcm_d,xcm_dall,3,MPI_DOUBLE,MPI_SUM,world);
+    xcm_dall[0] /= masstotal;
+    xcm_dall[1] /= masstotal;
+    xcm_dall[2] /= masstotal;
+    for (int i = 0; i < nlocal; i++) {
+      if (mask[i] & groupbit) {
+        if (xflag) x[i][0] -= xcm_dall[0];
+        if (yflag) x[i][1] -= xcm_dall[1];
+        if (zflag) x[i][2] -= xcm_dall[2];
+      }
+    }
+  }
+
+  // zero rotation
+  if (rotflag == 1 && group->count(igroup) != 0) {
+
+    double dx, dy, dz;
+    double unwrap[3];
+    double cm[3], angmom[3], inertia[3][3], omega[3];
+    tagint *image = atom->image;
+    group->xcm(igroup,masstotal,cm);
+
+    // to zero rotations, we can employ the same principles the 
+	// velocity command uses to zero the angular momentum. of course, 
+	// there is no (conserved) momentum in MC, but we can substitute 
+	// "velocities" by a displacement vector and proceed from there.
+	// this of course requires "forking" group->angmom(), which is 
+	// what we do here.
+
+    double p[3];
+    p[0] = p[1] = p[2] = 0.0;
+
+    for (int i = 0; i < nlocal; i++) {
+      if (mask[i] & groupbit) {
+        domain->unmap(x[i],image[i],unwrap);
+        dx = unwrap[0] - cm[0];
+        dy = unwrap[1] - cm[1];
+        dz = unwrap[2] - cm[2];
+        if (rmass) massone = rmass[i];
+        else massone = mass[type[i]];
+        p[0] += massone * (dy*xd[i][2] - dz*xd[i][1]);
+        p[1] += massone * (dz*xd[i][0] - dx*xd[i][2]);
+        p[2] += massone * (dx*xd[i][1] - dy*xd[i][0]);
+      }
+    }
+    MPI_Allreduce(p,angmom,3,MPI_DOUBLE,MPI_SUM,world);
+   // end "angmom" calculation
+
+    group->inertia(igroup,cm,inertia);
+    group->omega(angmom,inertia,omega);
+
+    // now, get rid of the rotation
+    for (int i = 0; i < nlocal; i++) {
+      if (mask[i] & groupbit) {
+        domain->unmap(x[i],image[i],unwrap);
+        dx = unwrap[0] - cm[0];
+        dy = unwrap[1] - cm[1];
+        dz = unwrap[2] - cm[2];
+        x[i][0] -= omega[1]*dz - omega[2]*dy;
+        x[i][1] -= omega[2]*dx - omega[0]*dz;
+        x[i][2] -= omega[0]*dy - omega[1]*dx;
+      }
+    }
+  }
+}
diff --git a/src/MC/fix_tfmc.h b/src/MC/fix_tfmc.h
new file mode 100755
index 0000000000..43910d63a8
--- /dev/null
+++ b/src/MC/fix_tfmc.h
@@ -0,0 +1,72 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(tfmc,FixTFMC)
+
+#else
+
+#ifndef LMP_FIX_TFMC_H
+#define LMP_FIX_TFMC_H
+
+#include "fix.h"
+
+namespace LAMMPS_NS {
+
+class FixTFMC : public Fix {
+ public:
+  FixTFMC(class LAMMPS *, int, char **);
+  ~FixTFMC();
+  int setmask();
+  void init();
+  void initial_integrate(int);
+
+ private:
+  double d_max;
+  double T_set;
+  double mass_min;
+  double **xd;
+  int mass_require;
+  int seed;
+  int comflag, rotflag, xflag, yflag, zflag;
+  int nmax;
+  class RanMars *random_num;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: fix tfmc displacement length must be > 0
+
+Self-explanatory. You can only enter strictly positive displacement lengths.
+
+E: Fix tfmc temperature must be > 0"
+
+Self-explanatory.
+
+E: Illegal fix tfmc random seed
+
+Seeds can only be nonzero positive integers.
+
+*/
-- 
GitLab


From da11db261f6bf1af182d71599479373956b9331d Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Feb 2015 21:26:59 +0000
Subject: [PATCH 188/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13049
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_intro.html | 3 +--
 doc/Section_intro.txt  | 3 +--
 2 files changed, 2 insertions(+), 4 deletions(-)

diff --git a/doc/Section_intro.html b/doc/Section_intro.html
index 9b28e727ae..4d840b5c4b 100644
--- a/doc/Section_intro.html
+++ b/doc/Section_intro.html
@@ -189,7 +189,6 @@ commands)
 <LI>  rigid body constraints
 <LI>  SHAKE bond and angle constraints
 <LI>  Monte Carlo bond breaking, formation, swapping
-<LI>  Monte Carlo atom swapping
 <LI>  atom/molecule insertion and deletion
 <LI>  walls of various kinds
 <LI>  non-equilibrium molecular dynamics (NEMD)
@@ -259,7 +258,7 @@ molecular dynamics options:
 <LI>coupled rigid body integration via the <A HREF = "fix_poems.html">POEMS</A> library
 <LI><A HREF = "fix_qmmm.html">QM/MM coupling</A>
 <LI><A HREF = "fix_ipi.html">path-integral molecular dynamics (PIMD)</A> and <A HREF = "fix_pimd.html">this as well</A>
-<LI><A HREF = "fix_gcmc.html">grand canonical Monte Carlo</A> insertions/deletions
+<LI>Monte Carlo via <A HREF = "fix_gcmc.html">GCMC</A> and <A HREF = "fix_tfmc.html">tfMC</A> and <A HREF = "fix_swap.html">atom swapping</A>
 <LI><A HREF = "pair_dsmc.html">Direct Simulation Monte Carlo</A> for low-density fluids
 <LI><A HREF = "pair_peri.html">Peridynamics mesoscale modeling</A>
 <LI><A HREF = "fix_lb_fluid.html">Lattice Boltzmann fluid</A>
diff --git a/doc/Section_intro.txt b/doc/Section_intro.txt
index 195ab7b604..ad71aeedbf 100644
--- a/doc/Section_intro.txt
+++ b/doc/Section_intro.txt
@@ -190,7 +190,6 @@ Ensembles, constraints, and boundary conditions :h4
   rigid body constraints
   SHAKE bond and angle constraints
   Monte Carlo bond breaking, formation, swapping
-  Monte Carlo atom swapping
   atom/molecule insertion and deletion
   walls of various kinds
   non-equilibrium molecular dynamics (NEMD)
@@ -257,7 +256,7 @@ molecular dynamics options:
 coupled rigid body integration via the "POEMS"_fix_poems.html library
 "QM/MM coupling"_fix_qmmm.html
 "path-integral molecular dynamics (PIMD)"_fix_ipi.html and "this as well"_fix_pimd.html
-"grand canonical Monte Carlo"_fix_gcmc.html insertions/deletions
+Monte Carlo via "GCMC"_fix_gcmc.html and "tfMC"_fix_tfmc.html and "atom swapping"_fix_swap.html
 "Direct Simulation Monte Carlo"_pair_dsmc.html for low-density fluids
 "Peridynamics mesoscale modeling"_pair_peri.html
 "Lattice Boltzmann fluid"_fix_lb_fluid.html
-- 
GitLab


From ada635543f79f57f10fc5d471e2385554df87dec Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Feb 2015 21:27:08 +0000
Subject: [PATCH 189/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13050
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index 292e301e3c..50205b32c0 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "2 Feb 2015"
+#define LAMMPS_VERSION "3 Feb 2015"
-- 
GitLab


From dee608a73a0ce572e85275eaf2afc33a9cbb0f54 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Feb 2015 21:27:11 +0000
Subject: [PATCH 190/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13051
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index ae3c4be40c..a9d50e3436 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="2 Feb 2015 version">
+<META NAME="docnumber" CONTENT="3 Feb 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>2 Feb 2015 version 
+<CENTER><H4>3 Feb 2015 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index 9a545a0525..ced3fd563a 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="2 Feb 2015 version">
+<META NAME="docnumber" CONTENT="3 Feb 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-2 Feb 2015 version :c,h4
+3 Feb 2015 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From 9c5fdbc81ac33a74761cb8a4f4c1f85f55e2c661 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Feb 2015 22:04:31 +0000
Subject: [PATCH 191/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13053
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/KOKKOS/#pair_eam_kokkos.cpp#     | 880 +++++++++++++++++++++++++++
 src/KOKKOS/Install.sh                |   8 +
 src/KOKKOS/atom_kokkos.cpp           |   5 +
 src/KOKKOS/atom_kokkos.h             |   4 +
 src/KOKKOS/comm_kokkos.cpp           |  49 +-
 src/KOKKOS/comm_kokkos.h             |   1 +
 src/KOKKOS/fix_langevin_kokkos.h     |   8 +
 src/KOKKOS/kokkos.cpp                |   8 +-
 src/KOKKOS/kokkos_type.h             |   2 +-
 src/KOKKOS/memory_kokkos.h           |  68 ++-
 src/KOKKOS/neighbor_kokkos.h         |   4 +-
 src/KOKKOS/pair_buck_kokkos.cpp      | 286 +++++++++
 src/KOKKOS/pair_buck_kokkos.h        | 121 ++++
 src/KOKKOS/pair_coul_dsf_kokkos.cpp  | 433 +++++++++++++
 src/KOKKOS/pair_coul_dsf_kokkos.h    |  99 +++
 src/KOKKOS/pair_coul_wolf_kokkos.cpp | 435 +++++++++++++
 src/KOKKOS/pair_coul_wolf_kokkos.h   | 101 +++
 src/KOKKOS/pair_eam_kokkos.cpp       | 880 +++++++++++++++++++++++++++
 src/KOKKOS/pair_eam_kokkos.h         | 175 ++++++
 src/KOKKOS/pair_kokkos.h             |  97 +--
 20 files changed, 3608 insertions(+), 56 deletions(-)
 create mode 100755 src/KOKKOS/#pair_eam_kokkos.cpp#
 create mode 100755 src/KOKKOS/pair_buck_kokkos.cpp
 create mode 100755 src/KOKKOS/pair_buck_kokkos.h
 create mode 100755 src/KOKKOS/pair_coul_dsf_kokkos.cpp
 create mode 100755 src/KOKKOS/pair_coul_dsf_kokkos.h
 create mode 100755 src/KOKKOS/pair_coul_wolf_kokkos.cpp
 create mode 100755 src/KOKKOS/pair_coul_wolf_kokkos.h
 create mode 100755 src/KOKKOS/pair_eam_kokkos.cpp
 create mode 100755 src/KOKKOS/pair_eam_kokkos.h

diff --git a/src/KOKKOS/#pair_eam_kokkos.cpp# b/src/KOKKOS/#pair_eam_kokkos.cpp#
new file mode 100755
index 0000000000..a6117be3b9
--- /dev/null
+++ b/src/KOKKOS/#pair_eam_kokkos.cpp#
@@ -0,0 +1,880 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: Stan Moore (SNL), Christian Trott (SNL)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "kokkos.h"
+#include "pair_kokkos.h"
+#include "pair_eam_kokkos.h"
+#include "atom_kokkos.h"
+#include "force.h"
+#include "comm.h"
+#include "neighbor.h"
+#include "neigh_list_kokkos.h"
+#include "neigh_request.h"
+#include "memory.h"
+#include "error.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairEAMKokkos<DeviceType>::PairEAMKokkos(LAMMPS *lmp) : PairEAM(lmp)
+{
+  respa_enable = 0;
+
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairEAMKokkos<DeviceType>::~PairEAMKokkos()
+{
+  if (!copymode) {
+    memory->destroy_kokkos(k_eatom,eatom);
+    memory->destroy_kokkos(k_vatom,vatom);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType> 
+void PairEAMKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memory->destroy_kokkos(k_eatom,eatom);
+    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.d_view;
+  }
+  if (vflag_atom) {
+    memory->destroy_kokkos(k_vatom,vatom);
+    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    d_vatom = k_vatom.d_view;
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  // grow energy and fp arrays if necessary
+  // need to be atom->nmax in length
+
+  if (atom->nmax > nmax) {
+    nmax = atom->nmax;
+    k_rho = DAT::tdual_ffloat_1d("pair:rho",nmax);
+    k_fp = DAT::tdual_ffloat_1d("pair:fp",nmax);
+    d_rho = k_rho.d_view;
+    d_fp = k_fp.d_view;
+    h_rho = k_rho.h_view;
+    h_fp = k_fp.h_view;
+  }
+
+  x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  v_rho = k_rho.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  tag = atomKK->k_tag.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  newton_pair = force->newton_pair;
+
+  NeighListKokkos<DeviceType>* k_list = static_cast<NeighListKokkos<DeviceType>*>(list);
+  d_numneigh = k_list->d_numneigh;
+  d_neighbors = k_list->d_neighbors;
+  d_ilist = k_list->d_ilist;
+  int inum = list->inum;
+
+  // Call cleanup_copy which sets allocations NULL which are destructed by the PairStyle
+
+  k_list->clean_copy();
+  copymode = 1;
+
+  // zero out density
+
+  if (newton_pair)
+    Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMInitialize>(0,nall),*this);
+  else
+    Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMInitialize>(0,nlocal),*this);
+  DeviceType::fence();
+
+  // loop over neighbors of my atoms
+
+  EV_FLOAT ev;
+
+  // compute kernel A
+
+  if (neighflag == HALF || neighflag == HALFTHREAD) {
+
+    if (neighflag == HALF) {
+      if (newton_pair) {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelA<HALF,1> >(0,inum),*this);
+      } else {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelA<HALF,0> >(0,inum),*this);
+      }
+    } else if (neighflag == HALFTHREAD) {
+      if (newton_pair) {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelA<HALFTHREAD,1> >(0,inum),*this);
+      } else {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelA<HALFTHREAD,0> >(0,inum),*this);
+      }
+    }
+    DeviceType::fence();
+
+    // communicate and sum densities (on the host)
+
+    if (newton_pair) {
+      k_rho.template modify<DeviceType>();
+      k_rho.template sync<LMPHostType>();
+      comm->reverse_comm_pair(this);
+      k_rho.template modify<LMPHostType>();
+      k_rho.template sync<DeviceType>();
+    }
+
+    // compute kernel B
+
+    if (eflag)
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelB<1> >(0,inum),*this,ev);
+    else
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelB<0> >(0,inum),*this);
+    DeviceType::fence();
+
+  } else if (neighflag == FULL) {
+
+    // compute kernel AB
+
+    if (eflag)
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelAB<1> >(0,inum),*this,ev);
+    else
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelAB<0> >(0,inum),*this);
+    DeviceType::fence();
+  }
+
+  if (eflag) {
+    eng_vdwl += ev.evdwl;
+    ev.evdwl = 0.0;
+  }
+
+  // communicate derivative of embedding function (on the device)
+
+  comm->forward_comm_pair(this);
+
+  // compute kernel C
+
+  if (evflag) {
+    if (neighflag == HALF) {
+      if (newton_pair) {
+        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelC<HALF,1,1> >(0,inum),*this,ev);
+      } else {
+        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelC<HALF,0,1> >(0,inum),*this,ev);
+      }
+    } else if (neighflag == HALFTHREAD) {
+      if (newton_pair) {
+        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelC<HALFTHREAD,1,1> >(0,inum),*this,ev);
+      } else {
+        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelC<HALFTHREAD,0,1> >(0,inum),*this,ev);
+      }
+    } else if (neighflag == FULL) {
+      if (newton_pair) {
+        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelC<FULL,1,1> >(0,inum),*this,ev);
+      } else {
+        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelC<FULL,0,1> >(0,inum),*this,ev);
+      }
+    }
+  } else {
+    if (neighflag == HALF) {
+      if (newton_pair) {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelC<HALF,1,0> >(0,inum),*this);
+      } else {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelC<HALF,0,0> >(0,inum),*this);
+      }
+    } else if (neighflag == HALFTHREAD) {
+      if (newton_pair) {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelC<HALFTHREAD,1,0> >(0,inum),*this);
+      } else {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelC<HALFTHREAD,0,0> >(0,inum),*this);
+      }
+    } else if (neighflag == FULL) {
+      if (newton_pair) {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelC<FULL,1,0> >(0,inum),*this);
+      } else {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelC<FULL,0,0> >(0,inum),*this);
+      }
+    }
+  }
+  DeviceType::fence();
+
+  if (eflag_global) eng_vdwl += ev.evdwl;
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.template sync<LMPHostType>();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.template sync<LMPHostType>();
+  }
+
+  copymode = 0;
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairEAMKokkos<DeviceType>::init_style()
+{
+  // convert read-in file(s) to arrays and spline them
+
+  PairEAM::init_style();
+
+  // irequest = neigh request made by parent class
+
+  neighflag = lmp->kokkos->neighflag;
+  int irequest = neighbor->nrequest - 1;
+
+  neighbor->requests[irequest]->
+    kokkos_host = Kokkos::Impl::is_same<DeviceType,LMPHostType>::value && 
+    !Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+  neighbor->requests[irequest]->
+    kokkos_device = Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+
+  if (neighflag == FULL) {
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else if (neighflag == HALF || neighflag == HALFTHREAD) {
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 1;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else {
+    error->all(FLERR,"Cannot use chosen neighbor list style with pair eam/kk");
+  }
+  
+}
+
+/* ----------------------------------------------------------------------
+   convert read-in funcfl potential(s) to standard array format
+   interpolate all file values to a single grid and cutoff
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairEAMKokkos<DeviceType>::file2array()
+{
+  PairEAM::file2array();
+
+  int i,j;
+  int n = atom->ntypes;
+
+  DAT::tdual_int_1d k_type2frho = DAT::tdual_int_1d("pair:type2frho",n+1);
+  DAT::tdual_int_2d k_type2rhor = DAT::tdual_int_2d("pair:type2rhor",n+1,n+1);
+  DAT::tdual_int_2d k_type2z2r = DAT::tdual_int_2d("pair:type2z2r",n+1,n+1);
+
+  HAT::t_int_1d h_type2frho =  k_type2frho.h_view;
+  HAT::t_int_2d h_type2rhor = k_type2rhor.h_view;
+  HAT::t_int_2d h_type2z2r = k_type2z2r.h_view;
+
+  for (i = 1; i <= n; i++) {
+    h_type2frho[i] = type2frho[i];
+    for (j = 1; j <= n; j++) {
+      h_type2rhor(i,j) = type2rhor[i][j];
+      h_type2z2r(i,j)= type2z2r[i][j];
+    }
+  }
+  k_type2frho.template modify<LMPHostType>();
+  k_type2frho.template sync<DeviceType>();
+  k_type2rhor.template modify<LMPHostType>();
+  k_type2rhor.template sync<DeviceType>();
+  k_type2z2r.template modify<LMPHostType>();
+  k_type2z2r.template sync<DeviceType>();
+
+  d_type2frho = k_type2frho.d_view;
+  d_type2rhor = k_type2rhor.d_view;
+  d_type2z2r = k_type2z2r.d_view;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairEAMKokkos<DeviceType>::array2spline()
+{
+  rdr = 1.0/dr;
+  rdrho = 1.0/drho;
+
+  tdual_ffloat_2d_n7 k_frho_spline = tdual_ffloat_2d_n7("pair:frho",nfrho,nrho+1);
+  tdual_ffloat_2d_n7 k_rhor_spline = tdual_ffloat_2d_n7("pair:rhor",nrhor,nr+1);
+  tdual_ffloat_2d_n7 k_z2r_spline = tdual_ffloat_2d_n7("pair:z2r",nz2r,nr+1);
+
+  t_host_ffloat_2d_n7 h_frho_spline = k_frho_spline.h_view;
+  t_host_ffloat_2d_n7 h_rhor_spline = k_rhor_spline.h_view;
+  t_host_ffloat_2d_n7 h_z2r_spline = k_z2r_spline.h_view;
+
+  for (int i = 0; i < nfrho; i++)
+    interpolate(nrho,drho,frho[i],h_frho_spline,i);
+  k_frho_spline.template modify<LMPHostType>();
+  k_frho_spline.template sync<DeviceType>();
+
+  for (int i = 0; i < nrhor; i++)
+    interpolate(nr,dr,rhor[i],h_rhor_spline,i);
+  k_rhor_spline.template modify<LMPHostType>();
+  k_rhor_spline.template sync<DeviceType>();
+
+  for (int i = 0; i < nz2r; i++)
+    interpolate(nr,dr,z2r[i],h_z2r_spline,i);
+  k_z2r_spline.template modify<LMPHostType>();
+  k_z2r_spline.template sync<DeviceType>();
+
+  d_frho_spline = k_frho_spline.d_view;
+  d_rhor_spline = k_rhor_spline.d_view;
+  d_z2r_spline = k_z2r_spline.d_view;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairEAMKokkos<DeviceType>::interpolate(int n, double delta, double *f, t_host_ffloat_2d_n7 h_spline, int i)
+{
+  for (int m = 1; m <= n; m++) h_spline(i,m,6) = f[m];
+
+  h_spline(i,1,5) = h_spline(i,2,6) - h_spline(i,1,6);
+  h_spline(i,2,5) = 0.5 * (h_spline(i,3,6)-h_spline(i,1,6));
+  h_spline(i,n-1,5) = 0.5 * (h_spline(i,n,6)-h_spline(i,n-2,6));
+  h_spline(i,n,5) = h_spline(i,n,6) - h_spline(i,n-1,6);
+
+  for (int m = 3; m <= n-2; m++)
+    h_spline(i,m,5) = ((h_spline(i,m-2,6)-h_spline(i,m+2,6)) +
+                    8.0*(h_spline(i,m+1,6)-h_spline(i,m-1,6))) / 12.0;
+
+  for (int m = 1; m <= n-1; m++) {
+    h_spline(i,m,4) = 3.0*(h_spline(i,m+1,6)-h_spline(i,m,6)) -
+      2.0*h_spline(i,m,5) - h_spline(i,m+1,5);
+    h_spline(i,m,3) = h_spline(i,m,5) + h_spline(i,m+1,5) -
+      2.0*(h_spline(i,m+1,6)-h_spline(i,m,6));
+  }
+
+  h_spline(i,n,4) = 0.0;
+  h_spline(i,n,3) = 0.0;
+
+  for (int m = 1; m <= n; m++) {
+    h_spline(i,m,2) = h_spline(i,m,5)/delta;
+    h_spline(i,m,1) = 2.0*h_spline(i,m,4)/delta;
+    h_spline(i,m,0) = 3.0*h_spline(i,m,3)/delta;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+int PairEAMKokkos<DeviceType>::pack_forward_comm_kokkos(int n, DAT::tdual_int_2d k_sendlist, int iswap_in, DAT::tdual_xfloat_1d &buf, 
+                               int pbc_flag, int *pbc)
+{
+  d_sendlist = k_sendlist.view<DeviceType>();
+  iswap = iswap_in;
+  v_buf = buf.view<DeviceType>();
+  Kokkos::parallel_for(Kokkos::RangePolicy<LMPDeviceType, TagPairEAMPackForwardComm>(0,n),*this);
+  DeviceType::fence();
+  return n;
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PairEAMKokkos<DeviceType>::operator()(TagPairEAMPackForwardComm, const int &i) const {
+  int j = d_sendlist(iswap, i);
+  v_buf[i] = d_fp[j];
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairEAMKokkos<DeviceType>::unpack_forward_comm_kokkos(int n, int first_in, DAT::tdual_xfloat_1d &buf)
+{
+  first = first_in;
+  v_buf = buf.view<DeviceType>();
+  Kokkos::parallel_for(Kokkos::RangePolicy<LMPDeviceType, TagPairEAMUnpackForwardComm>(0,n),*this);
+  DeviceType::fence();
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PairEAMKokkos<DeviceType>::operator()(TagPairEAMUnpackForwardComm, const int &i) const {
+  d_fp[i + first] = v_buf[i];
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+int PairEAMKokkos<DeviceType>::pack_forward_comm(int n, int *list, double *buf, 
+                               int pbc_flag, int *pbc)
+{
+  int i,j;
+
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    buf[i] = h_fp[j];
+  }
+  return n;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairEAMKokkos<DeviceType>::unpack_forward_comm(int n, int first, double *buf)
+{
+  for (int i = 0; i < n; i++) {
+    h_fp[i + first] = buf[i];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+int PairEAMKokkos<DeviceType>::pack_reverse_comm(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) buf[m++] = h_rho[i];
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairEAMKokkos<DeviceType>::unpack_reverse_comm(int n, int *list, double *buf)
+{
+  int i,j,m;
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    h_rho[j] += buf[m++];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PairEAMKokkos<DeviceType>::operator()(TagPairEAMInitialize, const int &i) const {
+  d_rho[i] = 0.0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+////Specialisation for Neighborlist types Half, HalfThread, Full
+template<class DeviceType>
+template<int NEIGHFLAG, int NEWTON_PAIR>
+KOKKOS_INLINE_FUNCTION
+void PairEAMKokkos<DeviceType>::operator()(TagPairEAMKernelA<NEIGHFLAG,NEWTON_PAIR>, const int &ii) const {
+
+  // rho = density at each atom
+  // loop over neighbors of my atoms
+  
+  // The rho array is atomic for Half/Thread neighbor style
+  Kokkos::View<F_FLOAT*, typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > rho = v_rho;
+
+  const int i = d_ilist[ii];
+  const X_FLOAT xtmp = x(i,0);
+  const X_FLOAT ytmp = x(i,1);
+  const X_FLOAT ztmp = x(i,2);
+  const int itype = type(i);
+
+  //const AtomNeighborsConst d_neighbors_i = k_list.get_neighbors_const(i);
+  const int jnum = d_numneigh[i];
+
+  F_FLOAT rhotmp = 0.0;
+
+  for (int jj = 0; jj < jnum; jj++) {
+    //int j = d_neighbors_i[jj];
+    int j = d_neighbors(i,jj);
+    j &= NEIGHMASK;
+    const X_FLOAT delx = xtmp - x(j,0);
+    const X_FLOAT dely = ytmp - x(j,1);
+    const X_FLOAT delz = ztmp - x(j,2);
+    const int jtype = type(j);
+    const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+
+    if (rsq < cutforcesq) {
+      F_FLOAT p = sqrt(rsq)*rdr + 1.0;
+      int m = static_cast<int> (p);
+      m = MIN(m,nr-1);
+      p -= m;
+      p = MIN(p,1.0);
+      const int d_type2rhor_ji = d_type2rhor(jtype,itype);
+      rhotmp += ((d_rhor_spline(d_type2rhor_ji,m,3)*p + d_rhor_spline(d_type2rhor_ji,m,4))*p + 
+                  d_rhor_spline(d_type2rhor_ji,m,5))*p + d_rhor_spline(d_type2rhor_ji,m,6);
+      if (NEWTON_PAIR || j < nlocal) {
+        const int d_type2rhor_ij = d_type2rhor(itype,jtype);
+        rho[j] += ((d_rhor_spline(d_type2rhor_ij,m,3)*p + d_rhor_spline(d_type2rhor_ij,m,4))*p + 
+                    d_rhor_spline(d_type2rhor_ij,m,5))*p + d_rhor_spline(d_type2rhor_ij,m,6);
+      }
+    }
+  
+  }
+  rho[i] += rhotmp;
+}
+
+/* ---------------------------------------------------------------------- */
+
+////Specialisation for Neighborlist types Half, HalfThread, Full
+template<class DeviceType>
+template<int EFLAG>
+KOKKOS_INLINE_FUNCTION
+void PairEAMKokkos<DeviceType>::operator()(TagPairEAMKernelB<EFLAG>, const int &ii, EV_FLOAT& ev) const {
+
+  // fp = derivative of embedding energy at each atom
+  // phi = embedding energy at each atom
+  // if rho > rhomax (e.g. due to close approach of two atoms),
+  //   will exceed table, so add linear term to conserve energy
+
+  const int i = d_ilist[ii];
+  const int itype = type(i);
+
+  F_FLOAT p = d_rho[i]*rdrho + 1.0;
+  int m = static_cast<int> (p);
+  m = MAX(1,MIN(m,nrho-1));
+  p -= m;
+  p = MIN(p,1.0);
+  const int d_type2frho_i = d_type2frho[itype];
+  d_fp[i] = (d_frho_spline(d_type2frho_i,m,0)*p + d_frho_spline(d_type2frho_i,m,1))*p + d_frho_spline(d_type2frho_i,m,2);
+  if (EFLAG) {
+    F_FLOAT phi = ((d_frho_spline(d_type2frho_i,m,3)*p + d_frho_spline(d_type2frho_i,m,4))*p + 
+                    d_frho_spline(d_type2frho_i,m,5))*p + d_frho_spline(d_type2frho_i,m,6);
+    if (d_rho[i] > rhomax) phi += d_fp[i] * (d_rho[i]-rhomax);
+    if (eflag_global) ev.evdwl += phi;
+    if (eflag_atom) d_eatom[i] += phi;
+  }
+
+}
+
+template<class DeviceType>
+template<int EFLAG>
+KOKKOS_INLINE_FUNCTION
+void PairEAMKokkos<DeviceType>::operator()(TagPairEAMKernelB<EFLAG>, const int &ii) const {
+  EV_FLOAT ev;
+  this->template operator()<EFLAG>(TagPairEAMKernelB<EFLAG>(), ii, ev);
+}
+
+/* ---------------------------------------------------------------------- */
+
+////Specialisation for Neighborlist types Half, HalfThread, Full
+template<class DeviceType>
+template<int EFLAG>
+KOKKOS_INLINE_FUNCTION
+void PairEAMKokkos<DeviceType>::operator()(TagPairEAMKernelAB<EFLAG>, const int &ii, EV_FLOAT& ev) const {
+
+  // rho = density at each atom
+  // loop over neighbors of my atoms
+
+  const int i = d_ilist[ii];
+  const X_FLOAT xtmp = x(i,0);
+  const X_FLOAT ytmp = x(i,1);
+  const X_FLOAT ztmp = x(i,2);
+  const int itype = type(i);
+
+  //const AtomNeighborsConst d_neighbors_i = k_list.get_neighbors_const(i);
+  const int jnum = d_numneigh[i];
+
+  F_FLOAT rhotmp = 0.0;
+
+  for (int jj = 0; jj < jnum; jj++) {
+    //int j = d_neighbors_i[jj];
+    int j = d_neighbors(i,jj);
+    j &= NEIGHMASK;
+    const X_FLOAT delx = xtmp - x(j,0);
+    const X_FLOAT dely = ytmp - x(j,1);
+    const X_FLOAT delz = ztmp - x(j,2);
+    const int jtype = type(j);
+    const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+
+    if (rsq < cutforcesq) {
+      F_FLOAT p = sqrt(rsq)*rdr + 1.0;
+      int m = static_cast<int> (p);
+      m = MIN(m,nr-1);
+      p -= m;
+      p = MIN(p,1.0);
+      const int d_type2rhor_ji = d_type2rhor(jtype,itype);
+      rhotmp += ((d_rhor_spline(d_type2rhor_ji,m,3)*p + d_rhor_spline(d_type2rhor_ji,m,4))*p + 
+                  d_rhor_spline(d_type2rhor_ji,m,5))*p + d_rhor_spline(d_type2rhor_ji,m,6);
+    }
+  
+  }
+  d_rho[i] += rhotmp;
+
+  // fp = derivative of embedding energy at each atom
+  // phi = embedding energy at each atom
+  // if rho > rhomax (e.g. due to close approach of two atoms),
+  //   will exceed table, so add linear term to conserve energy
+
+  F_FLOAT p = d_rho[i]*rdrho + 1.0;
+  int m = static_cast<int> (p);
+  m = MAX(1,MIN(m,nrho-1));
+  p -= m;
+  p = MIN(p,1.0);
+  const int d_type2frho_i = d_type2frho[itype];
+  d_fp[i] = (d_frho_spline(d_type2frho_i,m,0)*p + d_frho_spline(d_type2frho_i,m,1))*p + d_frho_spline(d_type2frho_i,m,2);
+  if (EFLAG) {
+    F_FLOAT phi = ((d_frho_spline(d_type2frho_i,m,3)*p + d_frho_spline(d_type2frho_i,m,4))*p + 
+                    d_frho_spline(d_type2frho_i,m,5))*p + d_frho_spline(d_type2frho_i,m,6);
+    if (d_rho[i] > rhomax) phi += d_fp[i] * (d_rho[i]-rhomax);
+    if (eflag_global) ev.evdwl += phi;
+    if (eflag_atom) d_eatom[i] += phi;
+  }
+
+}
+
+template<class DeviceType>
+template<int EFLAG>
+KOKKOS_INLINE_FUNCTION
+void PairEAMKokkos<DeviceType>::operator()(TagPairEAMKernelAB<EFLAG>, const int &ii) const {
+  EV_FLOAT ev;
+  this->template operator()<EFLAG>(TagPairEAMKernelAB<EFLAG>(), ii, ev);
+}
+
+/* ---------------------------------------------------------------------- */
+
+////Specialisation for Neighborlist types Half, HalfThread, Full
+template<class DeviceType>
+template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
+KOKKOS_INLINE_FUNCTION
+void PairEAMKokkos<DeviceType>::operator()(TagPairEAMKernelC<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int &ii, EV_FLOAT& ev) const {
+
+  // The f array is atomic for Half/Thread neighbor style
+  Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
+
+  const int i = d_ilist[ii];
+  const X_FLOAT xtmp = x(i,0);
+  const X_FLOAT ytmp = x(i,1);
+  const X_FLOAT ztmp = x(i,2);
+  const int itype = type(i);
+
+  //const AtomNeighborsConst d_neighbors_i = k_list.get_neighbors_const(i);
+  const int jnum = d_numneigh[i];
+
+  F_FLOAT fxtmp = 0.0;
+  F_FLOAT fytmp = 0.0;
+  F_FLOAT fztmp = 0.0;
+
+  for (int jj = 0; jj < jnum; jj++) {
+    //int j = d_neighbors_i[jj];
+    int j = d_neighbors(i,jj);
+    j &= NEIGHMASK;
+    const X_FLOAT delx = xtmp - x(j,0);
+    const X_FLOAT dely = ytmp - x(j,1);
+    const X_FLOAT delz = ztmp - x(j,2);
+    const int jtype = type(j);
+    const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+
+    if(rsq < cutforcesq) {
+      const F_FLOAT r = sqrt(rsq);
+      F_FLOAT p = r*rdr + 1.0;
+      int m = static_cast<int> (p);
+      m = MIN(m,nr-1);
+      p -= m;
+      p = MIN(p,1.0);
+
+      // rhoip = derivative of (density at atom j due to atom i)
+      // rhojp = derivative of (density at atom i due to atom j)
+      // phi = pair potential energy
+      // phip = phi'
+      // z2 = phi * r
+      // z2p = (phi * r)' = (phi' r) + phi
+      // psip needs both fp[i] and fp[j] terms since r_ij appears in two
+      //   terms of embed eng: Fi(sum rho_ij) and Fj(sum rho_ji)
+      //   hence embed' = Fi(sum rho_ij) rhojp + Fj(sum rho_ji) rhoip
+
+      const int d_type2rhor_ij = d_type2rhor(itype,jtype);
+      const F_FLOAT rhoip = (d_rhor_spline(d_type2rhor_ij,m,0)*p + d_rhor_spline(d_type2rhor_ij,m,1))*p +
+                             d_rhor_spline(d_type2rhor_ij,m,2);
+      const int d_type2rhor_ji = d_type2rhor(jtype,itype);
+      const F_FLOAT rhojp = (d_rhor_spline(d_type2rhor_ji,m,0)*p + d_rhor_spline(d_type2rhor_ji,m,1))*p + 
+                             d_rhor_spline(d_type2rhor_ji,m,2);
+      const int d_type2z2r_ij = d_type2z2r(itype,jtype);
+      const F_FLOAT z2p = (d_z2r_spline(d_type2z2r_ij,m,0)*p + d_z2r_spline(d_type2z2r_ij,m,1))*p + 
+                           d_z2r_spline(d_type2z2r_ij,m,2);
+      const F_FLOAT z2 = ((d_z2r_spline(d_type2z2r_ij,m,3)*p + d_z2r_spline(d_type2z2r_ij,m,4))*p + 
+                           d_z2r_spline(d_type2z2r_ij,m,5))*p + d_z2r_spline(d_type2z2r_ij,m,6);
+
+      const F_FLOAT recip = 1.0/r;
+      const F_FLOAT phi = z2*recip;
+      const F_FLOAT phip = z2p*recip - phi*recip;
+      const F_FLOAT psip = d_fp[i]*rhojp + d_fp[j]*rhoip + phip;
+      const F_FLOAT fpair = -psip*recip;
+
+      fxtmp += delx*fpair;
+      fytmp += dely*fpair;
+      fztmp += delz*fpair;
+
+      if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) {
+        a_f(j,0) -= delx*fpair;
+        a_f(j,1) -= dely*fpair;
+        a_f(j,2) -= delz*fpair;
+      }
+
+      if (EVFLAG) {
+        if (eflag) {
+          ev.evdwl += (((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD)&&(NEWTON_PAIR||(j<nlocal)))?1.0:0.5)*phi;
+        }
+
+        if (vflag_either || eflag_atom) this->template ev_tally<NEIGHFLAG,NEWTON_PAIR>(ev,i,j,phi,fpair,delx,dely,delz);
+      }
+
+    }
+  }
+
+  a_f(i,0) += fxtmp;
+  a_f(i,1) += fytmp;
+  a_f(i,2) += fztmp;
+}
+
+template<class DeviceType>
+template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
+KOKKOS_INLINE_FUNCTION
+void PairEAMKokkos<DeviceType>::operator()(TagPairEAMKernelC<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int &ii) const {
+  EV_FLOAT ev;
+  this->template operator()<NEIGHFLAG,NEWTON_PAIR,EVFLAG>(TagPairEAMKernelC<NEIGHFLAG,NEWTON_PAIR,EVFLAG>(), ii, ev);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<int NEIGHFLAG, int NEWTON_PAIR>
+KOKKOS_INLINE_FUNCTION
+void PairEAMKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const int &j,
+      const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
+                const F_FLOAT &dely, const F_FLOAT &delz) const
+{
+  const int EFLAG = eflag;
+  const int VFLAG = vflag_either;
+
+  // The eatom and vatom arrays are atomic for Half/Thread neighbor style
+  Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom = k_eatom.view<DeviceType>();
+  Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
+
+  if (EFLAG) {
+    if (eflag_atom) {
+      const E_FLOAT epairhalf = 0.5 * epair;
+      if (NEIGHFLAG!=FULL) {
+        if (NEWTON_PAIR || i < nlocal) v_eatom[i] += epairhalf;
+        if (NEWTON_PAIR || j < nlocal) v_eatom[j] += epairhalf;
+      } else {
+        v_eatom[i] += epairhalf;
+      }
+    }
+  }
+
+  if (VFLAG) {
+    const E_FLOAT v0 = delx*delx*fpair;
+    const E_FLOAT v1 = dely*dely*fpair;
+    const E_FLOAT v2 = delz*delz*fpair;
+    const E_FLOAT v3 = delx*dely*fpair;
+    const E_FLOAT v4 = delx*delz*fpair;
+    const E_FLOAT v5 = dely*delz*fpair;
+
+    if (vflag_global) {
+      if (NEIGHFLAG!=FULL) {
+        if (NEWTON_PAIR || i < nlocal) {
+          ev.v[0] += 0.5*v0;
+          ev.v[1] += 0.5*v1;
+          ev.v[2] += 0.5*v2;
+          ev.v[3] += 0.5*v3;
+          ev.v[4] += 0.5*v4;
+          ev.v[5] += 0.5*v5;
+        }
+        if (NEWTON_PAIR || j < nlocal) {
+        ev.v[0] += 0.5*v0;
+        ev.v[1] += 0.5*v1;
+        ev.v[2] += 0.5*v2;
+        ev.v[3] += 0.5*v3;
+        ev.v[4] += 0.5*v4;
+        ev.v[5] += 0.5*v5;
+        }
+      } else {
+        ev.v[0] += 0.5*v0;
+        ev.v[1] += 0.5*v1;
+        ev.v[2] += 0.5*v2;
+        ev.v[3] += 0.5*v3;
+        ev.v[4] += 0.5*v4;
+        ev.v[5] += 0.5*v5;
+      }
+    }
+
+    if (vflag_atom) {
+      if (NEIGHFLAG!=FULL) {
+        if (NEWTON_PAIR || i < nlocal) {
+          v_vatom(i,0) += 0.5*v0;
+          v_vatom(i,1) += 0.5*v1;
+          v_vatom(i,2) += 0.5*v2;
+          v_vatom(i,3) += 0.5*v3;
+          v_vatom(i,4) += 0.5*v4;
+          v_vatom(i,5) += 0.5*v5;
+        }
+        if (NEWTON_PAIR || j < nlocal) {
+        v_vatom(j,0) += 0.5*v0;
+        v_vatom(j,1) += 0.5*v1;
+        v_vatom(j,2) += 0.5*v2;
+        v_vatom(j,3) += 0.5*v3;
+        v_vatom(j,4) += 0.5*v4;
+        v_vatom(j,5) += 0.5*v5;
+        }
+      } else {
+        v_vatom(i,0) += 0.5*v0;
+        v_vatom(i,1) += 0.5*v1;
+        v_vatom(i,2) += 0.5*v2;
+        v_vatom(i,3) += 0.5*v3;
+        v_vatom(i,4) += 0.5*v4;
+        v_vatom(i,5) += 0.5*v5;
+      }
+    }
+  }
+}
+
+template class PairEAMKokkos<LMPDeviceType>;
+#ifdef KOKKOS_HAVE_CUDA
+template class PairEAMKokkos<LMPHostType>;
+#endif
\ No newline at end of file
diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh
index 083e50420d..bceb82a0b3 100644
--- a/src/KOKKOS/Install.sh
+++ b/src/KOKKOS/Install.sh
@@ -64,8 +64,16 @@ action neigh_list_kokkos.cpp
 action neigh_list_kokkos.h
 action neighbor_kokkos.cpp
 action neighbor_kokkos.h
+action pair_buck_kokkos.cpp
+action pair_buck_kokkos.h
 action pair_coul_cut_kokkos.cpp
 action pair_coul_cut_kokkos.h
+action pair_coul_dsf_kokkos.cpp
+action pair_coul_dsf_kokkos.h
+action pair_coul_wolf_kokkos.cpp
+action pair_coul_wolf_kokkos.h
+action pair_eam_kokkos.cpp pair_eam.cpp
+action pair_eam_kokkos.h pair_eam.h
 action pair_kokkos.h
 action pair_lj_cut_coul_cut_kokkos.cpp
 action pair_lj_cut_coul_cut_kokkos.h
diff --git a/src/KOKKOS/atom_kokkos.cpp b/src/KOKKOS/atom_kokkos.cpp
index 910c0f9996..c67bb1352e 100644
--- a/src/KOKKOS/atom_kokkos.cpp
+++ b/src/KOKKOS/atom_kokkos.cpp
@@ -50,6 +50,11 @@ AtomKokkos::~AtomKokkos()
   memory->destroy_kokkos(k_mass, mass);
   memory->destroy_kokkos(k_q, q);
 
+  memory->destroy_kokkos(k_radius, radius);
+  memory->destroy_kokkos(k_rmass, rmass);
+  memory->destroy_kokkos(k_omega, omega);
+  memory->destroy_kokkos(k_torque, torque);
+
   memory->destroy_kokkos(k_nspecial, nspecial);
   memory->destroy_kokkos(k_special, special);
   memory->destroy_kokkos(k_num_bond, num_bond);
diff --git a/src/KOKKOS/atom_kokkos.h b/src/KOKKOS/atom_kokkos.h
index 5e7f53e34c..6f4ced5710 100644
--- a/src/KOKKOS/atom_kokkos.h
+++ b/src/KOKKOS/atom_kokkos.h
@@ -31,6 +31,10 @@ class AtomKokkos : public Atom {
   DAT::tdual_float_1d k_mass;
 
   DAT::tdual_float_1d k_q;
+  DAT::tdual_float_1d k_radius;
+  DAT::tdual_float_1d k_rmass;
+  DAT::tdual_v_array k_omega;
+  DAT::tdual_f_array k_torque;
   DAT::tdual_tagint_1d k_molecule;
   DAT::tdual_int_2d k_nspecial;
   DAT::tdual_tagint_2d k_special;
diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp
index 3db951f67f..8c3b825acd 100644
--- a/src/KOKKOS/comm_kokkos.cpp
+++ b/src/KOKKOS/comm_kokkos.cpp
@@ -103,9 +103,9 @@ void CommKokkos::init()
 
   int check_forward = 0;
   int check_reverse = 0;
-  if (force->pair)
+  if (force->pair && !force->pair->execution_space == Device)
     check_forward += force->pair->comm_forward;
-  if (force->pair)
+  if (force->pair && !force->pair->execution_space == Device)
     check_reverse += force->pair->comm_reverse;
 
   for (int i = 0; i < modify->nfix; i++) {
@@ -283,8 +283,49 @@ void CommKokkos::reverse_comm_compute(Compute *compute)
 
 void CommKokkos::forward_comm_pair(Pair *pair)
 {
-  k_sendlist.sync<LMPHostType>();
-  CommBrick::forward_comm_pair(pair);
+  if (pair->execution_space == Host) {
+    k_sendlist.sync<LMPHostType>();
+    CommBrick::forward_comm_pair(pair);
+  } else if (pair->execution_space == Device) {
+    k_sendlist.sync<LMPDeviceType>();
+    forward_comm_pair_device<LMPDeviceType>(pair);
+  }
+}
+
+template<class DeviceType>
+void CommKokkos::forward_comm_pair_device(Pair *pair)
+{
+  int iswap,n;
+  MPI_Request request;
+
+  int nsize = pair->comm_forward;
+
+  for (iswap = 0; iswap < nswap; iswap++) {
+
+    DAT::tdual_xfloat_1d k_buf_send_pair = DAT::tdual_xfloat_1d("comm:k_buf_send_pair",nsize*sendnum[iswap]);
+    DAT::tdual_xfloat_1d k_buf_recv_pair = DAT::tdual_xfloat_1d("comm:k_recv_send_pair",nsize*recvnum[iswap]);
+
+    // pack buffer
+
+    n = pair->pack_forward_comm_kokkos(sendnum[iswap],k_sendlist,
+                                       iswap,k_buf_send_pair,pbc_flag[iswap],pbc[iswap]);
+
+    // exchange with another proc
+    // if self, set recv buffer to send buffer
+
+    if (sendproc[iswap] != me) {
+      if (recvnum[iswap])
+        MPI_Irecv(k_buf_recv_pair.view<DeviceType>().ptr_on_device(),nsize*recvnum[iswap],MPI_DOUBLE,
+                  recvproc[iswap],0,world,&request);
+      if (sendnum[iswap])
+        MPI_Send(k_buf_send_pair.view<DeviceType>().ptr_on_device(),n,MPI_DOUBLE,sendproc[iswap],0,world);
+      if (recvnum[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
+    } else k_buf_recv_pair = k_buf_send_pair;
+
+    // unpack buffer
+
+    pair->unpack_forward_comm_kokkos(recvnum[iswap],firstrecv[iswap],k_buf_recv_pair);
+  }
 }
 
 void CommKokkos::reverse_comm_pair(Pair *pair)
diff --git a/src/KOKKOS/comm_kokkos.h b/src/KOKKOS/comm_kokkos.h
index 86c8b5ef17..dcb879ae1d 100644
--- a/src/KOKKOS/comm_kokkos.h
+++ b/src/KOKKOS/comm_kokkos.h
@@ -47,6 +47,7 @@ class CommKokkos : public CommBrick {
   void reverse_comm_dump(class Dump *);    // reverse comm from a Dump
 
   template<class DeviceType> void forward_comm_device(int dummy);
+  template<class DeviceType> void forward_comm_pair_device(Pair *pair);
   template<class DeviceType> void exchange_device();
   template<class DeviceType> void borders_device();
 
diff --git a/src/KOKKOS/fix_langevin_kokkos.h b/src/KOKKOS/fix_langevin_kokkos.h
index 7645e2c469..927dc7e6c3 100644
--- a/src/KOKKOS/fix_langevin_kokkos.h
+++ b/src/KOKKOS/fix_langevin_kokkos.h
@@ -42,6 +42,14 @@ namespace LAMMPS_NS {
       fz += rhs.fz;
       return *this;
     }
+    
+    KOKKOS_INLINE_FUNCTION
+    volatile s_FSUM& operator+=(const volatile s_FSUM &rhs) volatile {
+      fx += rhs.fx;
+      fy += rhs.fy;
+      fz += rhs.fz;
+      return *this;
+    }
   };
   typedef s_FSUM FSUM;
 
diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index ec37f8043d..7ae493ff8a 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -89,7 +89,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   // initialize Kokkos
 
 #ifdef KOKKOS_HAVE_CUDA
-  Kokkos::Cuda::host_mirror_device_type::initialize(num_threads,numa);
+  Kokkos::HostSpace::execution_space::initialize(num_threads,numa);
   Kokkos::Cuda::SelectDevice select_device(device);
   Kokkos::Cuda::initialize(select_device);
 #else
@@ -113,7 +113,7 @@ KokkosLMP::~KokkosLMP()
 
 #ifdef KOKKOS_HAVE_CUDA
   Kokkos::Cuda::finalize();
-  Kokkos::Cuda::host_mirror_device_type::finalize();
+  Kokkos::HostSpace::execution_space::finalize();
 #else
   LMPHostType::finalize();
 #endif
@@ -230,7 +230,7 @@ int KokkosLMP::neigh_count(int m)
   NeighborKokkos *nk = (NeighborKokkos *) neighbor;
   if (nk->lists_host[m]) {
     inum = nk->lists_host[m]->inum;
-#ifndef KOKKOS_USE_UVM
+#ifndef KOKKOS_USE_CUDA_UVM
     h_ilist = Kokkos::create_mirror_view(nk->lists_host[m]->d_ilist);
     h_numneigh = Kokkos::create_mirror_view(nk->lists_host[m]->d_numneigh);
 #else
@@ -241,7 +241,7 @@ int KokkosLMP::neigh_count(int m)
     Kokkos::deep_copy(h_numneigh,nk->lists_host[m]->d_numneigh);
   } else if (nk->lists_device[m]) {
     inum = nk->lists_device[m]->inum;
-#ifndef KOKKOS_USE_UVM
+#ifndef KOKKOS_USE_CUDA_UVM
     h_ilist = Kokkos::create_mirror_view(nk->lists_device[m]->d_ilist);
     h_numneigh = Kokkos::create_mirror_view(nk->lists_device[m]->d_numneigh);
 #else
diff --git a/src/KOKKOS/kokkos_type.h b/src/KOKKOS/kokkos_type.h
index ddf9ae3cc9..4f4f5f45c3 100644
--- a/src/KOKKOS/kokkos_type.h
+++ b/src/KOKKOS/kokkos_type.h
@@ -39,7 +39,7 @@
 
 // set LMPHostype and LMPDeviceType from Kokkos Default Types
 typedef Kokkos::DefaultExecutionSpace LMPDeviceType;
-typedef Kokkos::DefaultExecutionSpace::host_mirror_device_type LMPHostType;
+typedef Kokkos::HostSpace::execution_space LMPHostType;
 
 // set ExecutionSpace stuct with variable "space"
 
diff --git a/src/KOKKOS/memory_kokkos.h b/src/KOKKOS/memory_kokkos.h
index 2651c5e5c0..5097936ba2 100644
--- a/src/KOKKOS/memory_kokkos.h
+++ b/src/KOKKOS/memory_kokkos.h
@@ -34,7 +34,7 @@ template <typename TYPE, typename HTYPE>
                      const char *name)
 {
   data = TYPE(std::string(name),n1);
-#ifndef KOKKOS_USE_UVM
+#ifndef KOKKOS_USE_CUDA_UVM
   h_data = Kokkos::create_mirror_view(data);
 #else
   h_data = data;
@@ -49,7 +49,7 @@ template <typename TYPE, typename HTYPE>
                      int n1, const char *name)
 {
   data = TYPE(std::string(name),n1);
-#ifndef KOKKOS_USE_UVM
+#ifndef KOKKOS_USE_CUDA_UVM
   h_data = Kokkos::create_mirror_view(data);
 #else
   h_data = data;
@@ -85,19 +85,77 @@ void destroy_kokkos(TYPE data, typename TYPE::value_type* &array)
    create a 2d array
 ------------------------------------------------------------------------- */
 
+template <typename TYPE>
+TYPE destroy_kokkos(TYPE &data)
+{
+  /*if(data.ptr_on_device()!=NULL)
+    free(data.ptr_on_device());*/
+  data = TYPE();
+  return data;
+}
+
+template <typename TYPE>
+TYPE create_kokkos(TYPE &data, int n1, const char *name)
+{
+  /*typename TYPE::non_const_value_type* ptr = (typename TYPE::non_const_value_type*)
+    malloc(n1*sizeof(typename TYPE::non_const_value_type)*4);*/
+  data = TYPE(std::string(name),n1);
+  return data;
+}
+
 template <typename TYPE>
 TYPE create_kokkos(TYPE &data, int n1, int n2, const char *name)
 {
-  data = TYPE(name,n1,n2);
+  /*typename TYPE::non_const_value_type* ptr = (typename TYPE::non_const_value_type*)
+    malloc(n1*n2*sizeof(typename TYPE::non_const_value_type)*4);*/
+  data = TYPE(std::string(name),n1,n2);
+  return data;
+}
+
+template <typename TYPE>
+TYPE create_kokkos(TYPE &data, int n1, int n2, int n3 ,const char *name)
+{
+  /*typename TYPE::non_const_value_type* ptr = (typename TYPE::non_const_value_type*)
+    malloc(n1*n2*n3*sizeof(typename TYPE::non_const_value_type)*4);*/
+  data = TYPE(std::string(name),n1,n2,n3);
   return data;
 }
 
+template <typename TYPE>
+TYPE create_kokkos(TYPE &data, int n1, int n2, int n3, int n4 ,const char *name)
+{
+  /*typename TYPE::non_const_value_type* ptr = (typename TYPE::non_const_value_type*)
+    malloc(n1*n2*n3*n4*sizeof(typename TYPE::non_const_value_type)*4);*/
+  data = TYPE(std::string(name),n1,n2,n3,n4);
+  return data;
+}
+
+template <typename TYPE>
+TYPE create_kokkos(TYPE &data, int n1, int n2, int n3, int n4, int n5 ,const char *name)
+{
+  /*typename TYPE::non_const_value_type* ptr = (typename TYPE::non_const_value_type*)
+    malloc(n1*n2*n3*n4*n5*sizeof(typename TYPE::non_const_value_type)*4);*/
+  data = TYPE(std::string(name),n1,n2,n3,n4,n5);
+  return data;
+}
+
+template <typename TYPE>
+TYPE create_kokkos(TYPE &data, int n1, int n2, int n3, int n4, int n5 , int n6 ,const char *name)
+{
+  /*typename TYPE::non_const_value_type* ptr = (typename TYPE::non_const_value_type*)
+    malloc(n1*n2*n3*n4*n5*n6*sizeof(typename TYPE::non_const_value_type)*4);*/
+  data = TYPE(std::string(name) ,n1,n2,n3,n4,n5,n6);
+  return data;
+}
+
+
+
 template <typename TYPE, typename HTYPE>
   TYPE create_kokkos(TYPE &data, HTYPE &h_data, int n1, int n2, 
                      const char *name)
 {
   data = TYPE(std::string(name),n1,n2);
-#ifndef KOKKOS_USE_UVM
+#ifndef KOKKOS_USE_CUDA_UVM
   h_data = Kokkos::create_mirror_view(data);
 #else
   h_data = data;
@@ -127,7 +185,7 @@ template <typename TYPE, typename HTYPE>
                      const char *name)
 {
   data = TYPE(std::string(name),n1,n2);
-#ifndef KOKKOS_USE_UVM
+#ifndef KOKKOS_USE_CUDA_UVM
   h_data = Kokkos::create_mirror_view(data);
 #else
   h_data = data;
diff --git a/src/KOKKOS/neighbor_kokkos.h b/src/KOKKOS/neighbor_kokkos.h
index 3736f1405b..03c52dc030 100644
--- a/src/KOKKOS/neighbor_kokkos.h
+++ b/src/KOKKOS/neighbor_kokkos.h
@@ -135,7 +135,7 @@ class NeighborKokkosExecute
     bboxhi[0] = _bboxhi[0]; bboxhi[1] = _bboxhi[1]; bboxhi[2] = _bboxhi[2];
 
     resize = typename AT::t_int_scalar("NeighborKokkosFunctor::resize");
-#ifndef KOKKOS_USE_UVM
+#ifndef KOKKOS_USE_CUDA_UVM
     h_resize = Kokkos::create_mirror_view(resize);
 #else
     h_resize = resize;
@@ -143,7 +143,7 @@ class NeighborKokkosExecute
     h_resize() = 1;
     new_maxneighs = typename AT::
       t_int_scalar("NeighborKokkosFunctor::new_maxneighs");
-#ifndef KOKKOS_USE_UVM
+#ifndef KOKKOS_USE_CUDA_UVM
     h_new_maxneighs = Kokkos::create_mirror_view(new_maxneighs);
 #else
     h_new_maxneighs = new_maxneighs;
diff --git a/src/KOKKOS/pair_buck_kokkos.cpp b/src/KOKKOS/pair_buck_kokkos.cpp
new file mode 100755
index 0000000000..7cabbeaf77
--- /dev/null
+++ b/src/KOKKOS/pair_buck_kokkos.cpp
@@ -0,0 +1,286 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "pair_buck_kokkos.h"
+#include "kokkos.h"
+#include "atom_kokkos.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "integrate.h"
+#include "respa.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define KOKKOS_CUDA_MAX_THREADS 256
+#define KOKKOS_CUDA_MIN_BLOCKS 8
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairBuckKokkos<DeviceType>::PairBuckKokkos(LAMMPS *lmp) : PairBuck(lmp)
+{
+  respa_enable = 0;
+
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+  cutsq = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairBuckKokkos<DeviceType>::~PairBuckKokkos()
+{
+  if (!copymode) {
+    memory->destroy_kokkos(k_eatom,eatom);
+    memory->destroy_kokkos(k_vatom,vatom);
+    k_cutsq = DAT::tdual_ffloat_2d();
+    memory->sfree(cutsq);
+    eatom = NULL;
+    vatom = NULL;
+    cutsq = NULL;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairBuckKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL || neighflag == FULLCLUSTER) no_virial_fdotr_compute = 1;
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memory->destroy_kokkos(k_eatom,eatom);
+    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memory->destroy_kokkos(k_vatom,vatom);
+    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  tag = atomKK->k_tag.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  newton_pair = force->newton_pair;
+  special_lj[0] = force->special_lj[0];
+  special_lj[1] = force->special_lj[1];
+  special_lj[2] = force->special_lj[2];
+  special_lj[3] = force->special_lj[3];
+
+  // loop over neighbors of my atoms
+
+  copymode = 1;
+  EV_FLOAT ev = pair_compute<PairBuckKokkos<DeviceType>,void >(this,(NeighListKokkos<DeviceType>*)list);
+  DeviceType::fence();
+
+  if (eflag_global) eng_vdwl += ev.evdwl;
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.template sync<LMPHostType>();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.template sync<LMPHostType>();
+  }
+
+  copymode = 0;
+}
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairBuckKokkos<DeviceType>::
+compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
+  (void) i;
+  (void) j;
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT r6inv = r2inv*r2inv*r2inv;
+  const F_FLOAT r = sqrt(rsq);
+  const F_FLOAT rexp = exp(-r*(STACKPARAMS?m_params[itype][jtype].rhoinv:params(itype,jtype).rhoinv));
+
+  const F_FLOAT forcebuck =
+     (STACKPARAMS?m_params[itype][jtype].buck1:params(itype,jtype).buck1)*r*rexp -
+     (STACKPARAMS?m_params[itype][jtype].buck2:params(itype,jtype).buck2)*r6inv;
+
+  return forcebuck*r2inv;
+}
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairBuckKokkos<DeviceType>::
+compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
+  (void) i;
+  (void) j;
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT r6inv = r2inv*r2inv*r2inv;
+  const F_FLOAT r = sqrt(rsq);
+  const F_FLOAT rexp = exp(-r*(STACKPARAMS?m_params[itype][jtype].rhoinv:params(itype,jtype).rhoinv));
+
+
+  return (STACKPARAMS?m_params[itype][jtype].a:params(itype,jtype).a)*rexp -
+                (STACKPARAMS?m_params[itype][jtype].c:params(itype,jtype).c)*r6inv -
+                (STACKPARAMS?m_params[itype][jtype].offset:params(itype,jtype).offset);
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairBuckKokkos<DeviceType>::allocate()
+{
+  PairBuck::allocate();
+
+  int n = atom->ntypes;
+  memory->destroy(cutsq);
+  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+  k_params = Kokkos::DualView<params_buck**,Kokkos::LayoutRight,DeviceType>("PairBuck::params",n+1,n+1);
+  params = k_params.d_view;
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairBuckKokkos<DeviceType>::init_style()
+{
+  PairBuck::init_style();
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa) 
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  // irequest = neigh request made by parent class
+
+  neighflag = lmp->kokkos->neighflag;
+  int irequest = neighbor->nrequest - 1;
+
+  neighbor->requests[irequest]->
+    kokkos_host = Kokkos::Impl::is_same<DeviceType,LMPHostType>::value &&
+    !Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+  neighbor->requests[irequest]->
+    kokkos_device = Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+
+  if (neighflag == FULL) {
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else if (neighflag == HALF || neighflag == HALFTHREAD) {
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 1;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else if (neighflag == N2) {
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 0;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else if (neighflag == FULLCLUSTER) {
+    neighbor->requests[irequest]->full_cluster = 1;
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+  } else {
+    error->all(FLERR,"Cannot use chosen neighbor list style with buck/kk");
+  }
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairBuckKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairBuck::init_one(i,j);
+
+  k_params.h_view(i,j).a = a[i][j];
+  k_params.h_view(i,j).c = c[i][j];
+  k_params.h_view(i,j).rhoinv = rhoinv[i][j];
+  k_params.h_view(i,j).buck1 = buck1[i][j];
+  k_params.h_view(i,j).buck2 = buck2[i][j];
+  k_params.h_view(i,j).offset = offset[i][j];
+  k_params.h_view(i,j).cutsq = cutone*cutone;
+  k_params.h_view(j,i) = k_params.h_view(i,j);
+  if(i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.h_view(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = cutone*cutone;
+  }
+  k_cutsq.h_view(i,j) = cutone*cutone;
+  k_cutsq.template modify<LMPHostType>();
+  k_params.template modify<LMPHostType>();
+
+  return cutone;
+}
+
+template class PairBuckKokkos<LMPDeviceType>;
+#ifdef KOKKOS_HAVE_CUDA
+template class PairBuckKokkos<LMPHostType>;
+#endif
\ No newline at end of file
diff --git a/src/KOKKOS/pair_buck_kokkos.h b/src/KOKKOS/pair_buck_kokkos.h
new file mode 100755
index 0000000000..948f2be1d6
--- /dev/null
+++ b/src/KOKKOS/pair_buck_kokkos.h
@@ -0,0 +1,121 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(buck/kk,PairBuckKokkos<LMPDeviceType>)
+PairStyle(buck/kk/device,PairBuckKokkos<LMPDeviceType>)
+PairStyle(buck/kk/host,PairBuckKokkos<LMPHostType>)
+
+#else
+
+#ifndef LMP_PAIR_BUCK_KOKKOS_H
+#define LMP_PAIR_BUCK_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_buck.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairBuckKokkos : public PairBuck {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2|FULLCLUSTER};
+  enum {COUL_FLAG=0};
+  typedef DeviceType device_type;
+  PairBuckKokkos(class LAMMPS *);
+  ~PairBuckKokkos();
+
+  void compute(int, int);
+
+  void init_style();
+  double init_one(int, int);
+
+  struct params_buck{
+    params_buck(){cutsq=0;a=0;c=0;rhoinv=0;buck1=0;buck2=0;offset=0;};
+    params_buck(int i){cutsq=0;a=0;c=0;rhoinv=0;buck1=0;buck2=0;offset=0;};
+    F_FLOAT cutsq,a,c,rhoinv,buck1,buck2,offset;
+  };
+
+ protected:
+  void cleanup_copy() {}
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
+    return 0;
+  }
+
+
+  Kokkos::DualView<params_buck**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_buck**,Kokkos::LayoutRight,DeviceType>::t_dev_const params;
+  params_buck m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];  // hardwired to space for 15 atom types
+  F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename ArrayTypes<DeviceType>::t_x_array_randomread x;
+  typename ArrayTypes<DeviceType>::t_x_array c_x;
+  typename ArrayTypes<DeviceType>::t_f_array f;
+  typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
+  typename ArrayTypes<DeviceType>::t_tagint_1d tag;
+
+  DAT::tdual_efloat_1d k_eatom;
+  DAT::tdual_virial_array k_vatom;
+  typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
+  typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
+
+  int newton_pair;
+  double special_lj[4];
+
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
+
+  class AtomKokkos *atomKK;
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  void allocate();
+  friend class PairComputeFunctor<PairBuckKokkos,FULL,true>;
+  friend class PairComputeFunctor<PairBuckKokkos,HALF,true>;
+  friend class PairComputeFunctor<PairBuckKokkos,HALFTHREAD,true>;
+  friend class PairComputeFunctor<PairBuckKokkos,N2,true>;
+  friend class PairComputeFunctor<PairBuckKokkos,FULLCLUSTER,true >;
+  friend class PairComputeFunctor<PairBuckKokkos,FULL,false>;
+  friend class PairComputeFunctor<PairBuckKokkos,HALF,false>;
+  friend class PairComputeFunctor<PairBuckKokkos,HALFTHREAD,false>;
+  friend class PairComputeFunctor<PairBuckKokkos,N2,false>;
+  friend class PairComputeFunctor<PairBuckKokkos,FULLCLUSTER,false >;
+  friend EV_FLOAT pair_compute_neighlist<PairBuckKokkos,FULL,void>(PairBuckKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairBuckKokkos,HALF,void>(PairBuckKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairBuckKokkos,HALFTHREAD,void>(PairBuckKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairBuckKokkos,N2,void>(PairBuckKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_fullcluster<PairBuckKokkos,void>(PairBuckKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairBuckKokkos,void>(PairBuckKokkos*,NeighListKokkos<DeviceType>*);
+  friend void pair_virial_fdotr_compute<PairBuckKokkos>(PairBuckKokkos*);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/KOKKOS/pair_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_coul_dsf_kokkos.cpp
new file mode 100755
index 0000000000..61df21c94a
--- /dev/null
+++ b/src/KOKKOS/pair_coul_dsf_kokkos.cpp
@@ -0,0 +1,433 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "pair_coul_dsf_kokkos.h"
+#include "kokkos.h"
+#include "atom_kokkos.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list_kokkos.h"
+#include "neigh_request.h"
+#include "memory.h"
+#include "update.h"
+#include "integrate.h"
+#include "respa.h"
+#include "math_const.h"
+#include "error.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define EWALD_F   1.12837917
+#define EWALD_P   0.3275911
+#define A1        0.254829592
+#define A2       -0.284496736
+#define A3        1.421413741
+#define A4       -1.453152027
+#define A5        1.061405429
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairCoulDSFKokkos<DeviceType>::PairCoulDSFKokkos(LAMMPS *lmp) : PairCoulDSF(lmp)
+{
+  respa_enable = 0;
+
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairCoulDSFKokkos<DeviceType>::~PairCoulDSFKokkos()
+{
+  if (!copymode) {
+    memory->destroy_kokkos(k_eatom,eatom);
+    memory->destroy_kokkos(k_vatom,vatom);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairCoulDSFKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memory->destroy_kokkos(k_eatom,eatom);
+    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.d_view;
+  }
+  if (vflag_atom) {
+    memory->destroy_kokkos(k_vatom,vatom);
+    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    d_vatom = k_vatom.d_view;
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  q = atomKK->k_q.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  newton_pair = force->newton_pair;
+
+  NeighListKokkos<DeviceType>* k_list = static_cast<NeighListKokkos<DeviceType>*>(list);
+  d_numneigh = k_list->d_numneigh;
+  d_neighbors = k_list->d_neighbors;
+  d_ilist = k_list->d_ilist;
+
+  special_coul[0] = force->special_coul[0];
+  special_coul[1] = force->special_coul[1];
+  special_coul[2] = force->special_coul[2];
+  special_coul[3] = force->special_coul[3];
+  qqrd2e = force->qqrd2e;
+
+  int inum = list->inum;
+
+  // Call cleanup_copy which sets allocations NULL which are destructed by the PairStyle
+
+  k_list->clean_copy();
+  copymode = 1;
+
+  // loop over neighbors of my atoms
+
+  EV_FLOAT ev;
+
+  // compute kernel A
+
+  if (evflag) {
+    if (neighflag == HALF) {
+      if (newton_pair) {
+        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairCoulDSFKernelA<HALF,1,1> >(0,inum),*this,ev);
+      } else {
+        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairCoulDSFKernelA<HALF,0,1> >(0,inum),*this,ev);
+      }
+    } else if (neighflag == HALFTHREAD) {
+      if (newton_pair) {
+        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairCoulDSFKernelA<HALFTHREAD,1,1> >(0,inum),*this,ev);
+      } else {
+        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairCoulDSFKernelA<HALFTHREAD,0,1> >(0,inum),*this,ev);
+      }
+    } else if (neighflag == FULL) {
+      if (newton_pair) {
+        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairCoulDSFKernelA<FULL,1,1> >(0,inum),*this,ev);
+      } else {
+        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairCoulDSFKernelA<FULL,0,1> >(0,inum),*this,ev);
+      }
+    }
+  } else {
+    if (neighflag == HALF) {
+      if (newton_pair) {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairCoulDSFKernelA<HALF,1,0> >(0,inum),*this);
+      } else {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairCoulDSFKernelA<HALF,0,0> >(0,inum),*this);
+      }
+    } else if (neighflag == HALFTHREAD) {
+      if (newton_pair) {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairCoulDSFKernelA<HALFTHREAD,1,0> >(0,inum),*this);
+      } else {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairCoulDSFKernelA<HALFTHREAD,0,0> >(0,inum),*this);
+      }
+    } else if (neighflag == FULL) {
+      if (newton_pair) {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairCoulDSFKernelA<FULL,1,0> >(0,inum),*this);
+      } else {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairCoulDSFKernelA<FULL,0,0> >(0,inum),*this);
+      }
+    }
+  }
+  DeviceType::fence();
+
+  if (eflag_global) eng_coul += ev.ecoul;
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.template sync<LMPHostType>();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.template sync<LMPHostType>();
+  }
+
+  copymode = 0;
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairCoulDSFKokkos<DeviceType>::init_style()
+{
+  PairCoulDSF::init_style();
+
+  // irequest = neigh request made by parent class
+
+  neighflag = lmp->kokkos->neighflag;
+  int irequest = neighbor->nrequest - 1;
+
+  neighbor->requests[irequest]->
+    kokkos_host = Kokkos::Impl::is_same<DeviceType,LMPHostType>::value &&
+    !Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+  neighbor->requests[irequest]->
+    kokkos_device = Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+
+  if (neighflag == FULL) {
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else if (neighflag == HALF || neighflag == HALFTHREAD) {
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 1;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else {
+    error->all(FLERR,"Cannot use chosen neighbor list style with coul/dsf/kk");
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+////Specialisation for Neighborlist types Half, HalfThread, Full
+template<class DeviceType>
+template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
+KOKKOS_INLINE_FUNCTION
+void PairCoulDSFKokkos<DeviceType>::operator()(TagPairCoulDSFKernelA<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int &ii, EV_FLOAT& ev) const {
+
+  // The f array is atomic for Half/Thread neighbor style
+  Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
+  Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom = k_eatom.view<DeviceType>();
+
+  const int i = d_ilist[ii];
+  const X_FLOAT xtmp = x(i,0);
+  const X_FLOAT ytmp = x(i,1);
+  const X_FLOAT ztmp = x(i,2);
+  const F_FLOAT qtmp = q[i];
+  const int itype = type(i);
+
+  if (eflag) {
+    const F_FLOAT e_self = -(e_shift/2.0 + alpha/MY_PIS) * qtmp*qtmp*qqrd2e;
+    ev.ecoul += e_self;
+    v_eatom[i] += e_self;
+  }
+
+  //const AtomNeighborsConst d_neighbors_i = k_list.get_neighbors_const(i);
+  const int jnum = d_numneigh[i];
+
+  F_FLOAT fxtmp = 0.0;
+  F_FLOAT fytmp = 0.0;
+  F_FLOAT fztmp = 0.0;
+
+  for (int jj = 0; jj < jnum; jj++) {
+    //int j = d_neighbors_i(jj);
+    int j = d_neighbors(i,jj);
+    const F_FLOAT factor_coul = special_coul[sbmask(j)];
+    j &= NEIGHMASK;
+    const X_FLOAT delx = xtmp - x(j,0);
+    const X_FLOAT dely = ytmp - x(j,1);
+    const X_FLOAT delz = ztmp - x(j,2);
+    const int jtype = type(j);
+    const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+
+    if (rsq < cut_coulsq) {
+
+
+      const F_FLOAT r2inv = 1.0/rsq;
+      const F_FLOAT r = sqrt(rsq);
+      const F_FLOAT prefactor = factor_coul * qqrd2e*qtmp*q[j]/r;
+      const F_FLOAT erfcd = exp(-alpha*alpha*rsq);
+      const F_FLOAT t = 1.0 / (1.0 + EWALD_P*alpha*r);
+      const F_FLOAT erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd;
+      const F_FLOAT forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS * erfcd + 
+                                 r*f_shift) * r;
+      const F_FLOAT fpair = forcecoul * r2inv;
+
+      fxtmp += delx*fpair;
+      fytmp += dely*fpair;
+      fztmp += delz*fpair;
+
+      if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) {
+        a_f(j,0) -= delx*fpair;
+        a_f(j,1) -= dely*fpair;
+        a_f(j,2) -= delz*fpair;
+      }
+
+      if (EVFLAG) {
+        F_FLOAT ecoul = 0.0;
+        if (eflag) {
+          ecoul = prefactor * (erfcc - r*e_shift - rsq*f_shift);
+          ev.ecoul += (((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD)&&(NEWTON_PAIR||(j<nlocal)))?1.0:0.5)*ecoul;
+        }
+
+        if (vflag_either || eflag_atom) this->template ev_tally<NEIGHFLAG,NEWTON_PAIR>(ev,i,j,ecoul,fpair,delx,dely,delz);
+      }
+
+    }
+  }
+
+  a_f(i,0) += fxtmp;
+  a_f(i,1) += fytmp;
+  a_f(i,2) += fztmp;
+}
+
+template<class DeviceType>
+template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
+KOKKOS_INLINE_FUNCTION
+void PairCoulDSFKokkos<DeviceType>::operator()(TagPairCoulDSFKernelA<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int &ii) const {
+  EV_FLOAT ev;
+  this->template operator()<NEIGHFLAG,NEWTON_PAIR,EVFLAG>(TagPairCoulDSFKernelA<NEIGHFLAG,NEWTON_PAIR,EVFLAG>(), ii, ev);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<int NEIGHFLAG, int NEWTON_PAIR>
+KOKKOS_INLINE_FUNCTION
+void PairCoulDSFKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const int &j,
+      const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
+                const F_FLOAT &dely, const F_FLOAT &delz) const
+{
+  const int EFLAG = eflag;
+  const int VFLAG = vflag_either;
+
+  // The eatom and vatom arrays are atomic for Half/Thread neighbor style
+  Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom = k_eatom.view<DeviceType>();
+  Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
+
+  if (EFLAG) {
+    if (eflag_atom) {
+      const E_FLOAT epairhalf = 0.5 * epair;
+      if (NEIGHFLAG!=FULL) {
+        if (NEWTON_PAIR || i < nlocal) v_eatom[i] += epairhalf;
+        if (NEWTON_PAIR || j < nlocal) v_eatom[j] += epairhalf;
+      } else {
+        v_eatom[i] += epairhalf;
+      }
+    }
+  }
+
+  if (VFLAG) {
+    const E_FLOAT v0 = delx*delx*fpair;
+    const E_FLOAT v1 = dely*dely*fpair;
+    const E_FLOAT v2 = delz*delz*fpair;
+    const E_FLOAT v3 = delx*dely*fpair;
+    const E_FLOAT v4 = delx*delz*fpair;
+    const E_FLOAT v5 = dely*delz*fpair;
+
+    if (vflag_global) {
+      if (NEIGHFLAG!=FULL) {
+        if (NEWTON_PAIR || i < nlocal) {
+          ev.v[0] += 0.5*v0;
+          ev.v[1] += 0.5*v1;
+          ev.v[2] += 0.5*v2;
+          ev.v[3] += 0.5*v3;
+          ev.v[4] += 0.5*v4;
+          ev.v[5] += 0.5*v5;
+        }
+        if (NEWTON_PAIR || j < nlocal) {
+        ev.v[0] += 0.5*v0;
+        ev.v[1] += 0.5*v1;
+        ev.v[2] += 0.5*v2;
+        ev.v[3] += 0.5*v3;
+        ev.v[4] += 0.5*v4;
+        ev.v[5] += 0.5*v5;
+        }
+      } else {
+        ev.v[0] += 0.5*v0;
+        ev.v[1] += 0.5*v1;
+        ev.v[2] += 0.5*v2;
+        ev.v[3] += 0.5*v3;
+        ev.v[4] += 0.5*v4;
+        ev.v[5] += 0.5*v5;
+      }
+    }
+
+    if (vflag_atom) {
+      if (NEIGHFLAG!=FULL) {
+        if (NEWTON_PAIR || i < nlocal) {
+          v_vatom(i,0) += 0.5*v0;
+          v_vatom(i,1) += 0.5*v1;
+          v_vatom(i,2) += 0.5*v2;
+          v_vatom(i,3) += 0.5*v3;
+          v_vatom(i,4) += 0.5*v4;
+          v_vatom(i,5) += 0.5*v5;
+        }
+        if (NEWTON_PAIR || j < nlocal) {
+        v_vatom(j,0) += 0.5*v0;
+        v_vatom(j,1) += 0.5*v1;
+        v_vatom(j,2) += 0.5*v2;
+        v_vatom(j,3) += 0.5*v3;
+        v_vatom(j,4) += 0.5*v4;
+        v_vatom(j,5) += 0.5*v5;
+        }
+      } else {
+        v_vatom(i,0) += 0.5*v0;
+        v_vatom(i,1) += 0.5*v1;
+        v_vatom(i,2) += 0.5*v2;
+        v_vatom(i,3) += 0.5*v3;
+        v_vatom(i,4) += 0.5*v4;
+        v_vatom(i,5) += 0.5*v5;
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION 
+int PairCoulDSFKokkos<DeviceType>::sbmask(const int& j) const {
+  return j >> SBBITS & 3;
+}
+
+template class PairCoulDSFKokkos<LMPDeviceType>;
+#ifdef KOKKOS_HAVE_CUDA
+template class PairCoulDSFKokkos<LMPHostType>;
+#endif
\ No newline at end of file
diff --git a/src/KOKKOS/pair_coul_dsf_kokkos.h b/src/KOKKOS/pair_coul_dsf_kokkos.h
new file mode 100755
index 0000000000..c1ba502b94
--- /dev/null
+++ b/src/KOKKOS/pair_coul_dsf_kokkos.h
@@ -0,0 +1,99 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(coul/dsf/kk,PairCoulDSFKokkos<LMPDeviceType>)
+PairStyle(coul/dsf/kk/device,PairCoulDSFKokkos<LMPDeviceType>)
+PairStyle(coul/dsf/kk/host,PairCoulDSFKokkos<LMPHostType>)
+
+#else
+
+#ifndef LMP_PAIR_COUL_DSF_KOKKOS_H
+#define LMP_PAIR_COUL_DSF_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_coul_dsf.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
+struct TagPairCoulDSFKernelA{};
+
+template<class DeviceType>
+class PairCoulDSFKokkos : public PairCoulDSF {
+ public:
+  enum {EnabledNeighFlags=FULL&HALFTHREAD&HALF};
+  enum {COUL_FLAG=1};
+  typedef DeviceType device_type;
+  typedef EV_FLOAT value_type;
+  PairCoulDSFKokkos(class LAMMPS *);
+  ~PairCoulDSFKokkos();
+
+  void compute(int, int);
+  void init_style();
+
+  template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairCoulDSFKernelA<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int&, EV_FLOAT&) const;
+
+  template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairCoulDSFKernelA<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int&) const;
+
+  template<int NEIGHFLAG, int NEWTON_PAIR>
+  KOKKOS_INLINE_FUNCTION
+  void ev_tally(EV_FLOAT &ev, const int &i, const int &j,
+      const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
+                  const F_FLOAT &dely, const F_FLOAT &delz) const;
+
+  KOKKOS_INLINE_FUNCTION
+  int sbmask(const int& j) const;
+
+ protected:
+
+  typename ArrayTypes<DeviceType>::t_x_array_randomread x;
+  typename ArrayTypes<DeviceType>::t_f_array f;
+  typename ArrayTypes<DeviceType>::t_float_1d_randomread q;
+  typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
+
+  DAT::tdual_efloat_1d k_eatom;
+  DAT::tdual_virial_array k_vatom;
+  DAT::t_efloat_1d d_eatom;
+  DAT::t_virial_array d_vatom;
+
+  class AtomKokkos *atomKK;
+  int neighflag,newton_pair;
+  int nlocal,nall,eflag,vflag;
+
+  double special_coul[4];
+  double qqrd2e;
+
+  typename ArrayTypes<DeviceType>::t_neighbors_2d d_neighbors;
+  typename ArrayTypes<DeviceType>::t_int_1d_randomread d_ilist;
+  typename ArrayTypes<DeviceType>::t_int_1d_randomread d_numneigh;
+  //NeighListKokkos<DeviceType> k_list;
+
+  friend void pair_virial_fdotr_compute<PairCoulDSFKokkos>(PairCoulDSFKokkos*);
+
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/KOKKOS/pair_coul_wolf_kokkos.cpp b/src/KOKKOS/pair_coul_wolf_kokkos.cpp
new file mode 100755
index 0000000000..39bb685a25
--- /dev/null
+++ b/src/KOKKOS/pair_coul_wolf_kokkos.cpp
@@ -0,0 +1,435 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "pair_coul_wolf_kokkos.h"
+#include "kokkos.h"
+#include "atom_kokkos.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list_kokkos.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "integrate.h"
+#include "respa.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define KOKKOS_CUDA_MAX_THREADS 256
+#define KOKKOS_CUDA_MIN_BLOCKS 8
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairCoulWolfKokkos<DeviceType>::PairCoulWolfKokkos(LAMMPS *lmp) : PairCoulWolf(lmp)
+{
+  respa_enable = 0;
+
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairCoulWolfKokkos<DeviceType>::~PairCoulWolfKokkos()
+{
+  if (!copymode) {
+    memory->destroy_kokkos(k_eatom,eatom);
+    memory->destroy_kokkos(k_vatom,vatom);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairCoulWolfKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memory->destroy_kokkos(k_eatom,eatom);
+    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.d_view;
+  }
+  if (vflag_atom) {
+    memory->destroy_kokkos(k_vatom,vatom);
+    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    d_vatom = k_vatom.d_view;
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  // shifted coulombic energy
+
+  e_shift = erfc(alf*cut_coul)/cut_coul;
+  f_shift = -(e_shift+ 2.0*alf/MY_PIS * exp(-alf*alf*cut_coul*cut_coul)) /
+    cut_coul;
+
+  x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  q = atomKK->k_q.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  newton_pair = force->newton_pair;
+
+  NeighListKokkos<DeviceType>* k_list = static_cast<NeighListKokkos<DeviceType>*>(list);
+  d_numneigh = k_list->d_numneigh;
+  d_neighbors = k_list->d_neighbors;
+  d_ilist = k_list->d_ilist;
+
+  special_coul[0] = force->special_coul[0];
+  special_coul[1] = force->special_coul[1];
+  special_coul[2] = force->special_coul[2];
+  special_coul[3] = force->special_coul[3];
+  qqrd2e = force->qqrd2e;
+
+  int inum = list->inum;
+
+  // Call cleanup_copy which sets allocations NULL which are destructed by the PairStyle
+
+  k_list->clean_copy();
+  copymode = 1;
+
+  // loop over neighbors of my atoms
+
+  EV_FLOAT ev;
+
+  // compute kernel A
+
+  if (evflag) {
+    if (neighflag == HALF) {
+      if (newton_pair) {
+        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairCoulWolfKernelA<HALF,1,1> >(0,inum),*this,ev);
+      } else {
+        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairCoulWolfKernelA<HALF,0,1> >(0,inum),*this,ev);
+      }
+    } else if (neighflag == HALFTHREAD) {
+      if (newton_pair) {
+        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairCoulWolfKernelA<HALFTHREAD,1,1> >(0,inum),*this,ev);
+      } else {
+        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairCoulWolfKernelA<HALFTHREAD,0,1> >(0,inum),*this,ev);
+      }
+    } else if (neighflag == FULL) {
+      if (newton_pair) {
+        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairCoulWolfKernelA<FULL,1,1> >(0,inum),*this,ev);
+      } else {
+        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairCoulWolfKernelA<FULL,0,1> >(0,inum),*this,ev);
+      }
+    }
+  } else {
+    if (neighflag == HALF) {
+      if (newton_pair) {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairCoulWolfKernelA<HALF,1,0> >(0,inum),*this);
+      } else {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairCoulWolfKernelA<HALF,0,0> >(0,inum),*this);
+      }
+    } else if (neighflag == HALFTHREAD) {
+      if (newton_pair) {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairCoulWolfKernelA<HALFTHREAD,1,0> >(0,inum),*this);
+      } else {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairCoulWolfKernelA<HALFTHREAD,0,0> >(0,inum),*this);
+      }
+    } else if (neighflag == FULL) {
+      if (newton_pair) {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairCoulWolfKernelA<FULL,1,0> >(0,inum),*this);
+      } else {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairCoulWolfKernelA<FULL,0,0> >(0,inum),*this);
+      }
+    }
+  }
+  DeviceType::fence();
+
+  if (eflag_global) eng_coul += ev.ecoul;
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.template sync<LMPHostType>();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.template sync<LMPHostType>();
+  }
+
+  copymode = 0;
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairCoulWolfKokkos<DeviceType>::init_style()
+{
+  PairCoulWolf::init_style();
+
+  // irequest = neigh request made by parent class
+
+  neighflag = lmp->kokkos->neighflag;
+  int irequest = neighbor->nrequest - 1;
+
+  neighbor->requests[irequest]->
+    kokkos_host = Kokkos::Impl::is_same<DeviceType,LMPHostType>::value &&
+    !Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+  neighbor->requests[irequest]->
+    kokkos_device = Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+
+  if (neighflag == FULL) {
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else if (neighflag == HALF || neighflag == HALFTHREAD) {
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 1;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else {
+    error->all(FLERR,"Cannot use chosen neighbor list style with coul/wolf/kk");
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+////Specialisation for Neighborlist types Half, HalfThread, Full
+template<class DeviceType>
+template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
+KOKKOS_INLINE_FUNCTION
+void PairCoulWolfKokkos<DeviceType>::operator()(TagPairCoulWolfKernelA<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int &ii, EV_FLOAT& ev) const {
+
+  // The f array is atomic for Half/Thread neighbor style
+  Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
+  Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom = k_eatom.view<DeviceType>();
+
+  const int i = d_ilist[ii];
+  const X_FLOAT xtmp = x(i,0);
+  const X_FLOAT ytmp = x(i,1);
+  const X_FLOAT ztmp = x(i,2);
+  const F_FLOAT qtmp = q[i];
+  const int itype = type(i);
+
+  if (eflag) {
+    const F_FLOAT qisq = qtmp*qtmp;
+    const F_FLOAT e_self = -(e_shift/2.0 + alf/MY_PIS) * qisq*qqrd2e;
+    ev.ecoul += e_self;
+    v_eatom[i] += e_self;
+  }
+
+  //const AtomNeighborsConst d_neighbors_i = k_list.get_neighbors_const(i);
+  const int jnum = d_numneigh[i];
+
+  F_FLOAT fxtmp = 0.0;
+  F_FLOAT fytmp = 0.0;
+  F_FLOAT fztmp = 0.0;
+
+  for (int jj = 0; jj < jnum; jj++) {
+    //int j = d_neighbors_i(jj);
+    int j = d_neighbors(i,jj);
+    const F_FLOAT factor_coul = special_coul[sbmask(j)];
+    j &= NEIGHMASK;
+    const X_FLOAT delx = xtmp - x(j,0);
+    const X_FLOAT dely = ytmp - x(j,1);
+    const X_FLOAT delz = ztmp - x(j,2);
+    const int jtype = type(j);
+    const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+
+    if (rsq < cut_coulsq) {
+      const F_FLOAT r = sqrt(rsq);
+      const F_FLOAT prefactor = qqrd2e*qtmp*q[j]/r;
+      const F_FLOAT erfcc = erfc(alf*r);
+      const F_FLOAT erfcd = exp(-alf*alf*r*r);
+      const F_FLOAT v_sh = (erfcc - e_shift*r) * prefactor;
+      const F_FLOAT dvdrr = (erfcc/rsq + 2.0*alf/MY_PIS * erfcd/r) + f_shift;
+      F_FLOAT forcecoul = dvdrr*rsq*prefactor;
+      if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
+      const F_FLOAT fpair = forcecoul / rsq;
+
+
+
+      fxtmp += delx*fpair;
+      fytmp += dely*fpair;
+      fztmp += delz*fpair;
+
+      if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) {
+        a_f(j,0) -= delx*fpair;
+        a_f(j,1) -= dely*fpair;
+        a_f(j,2) -= delz*fpair;
+      }
+
+      if (EVFLAG) {
+        F_FLOAT ecoul = v_sh;
+        if (eflag) {
+          if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
+          ev.ecoul += (((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD)&&(NEWTON_PAIR||(j<nlocal)))?1.0:0.5)*ecoul;
+        }
+
+        if (vflag_either || eflag_atom) this->template ev_tally<NEIGHFLAG,NEWTON_PAIR>(ev,i,j,ecoul,fpair,delx,dely,delz);
+      }
+
+    }
+  }
+
+  a_f(i,0) += fxtmp;
+  a_f(i,1) += fytmp;
+  a_f(i,2) += fztmp;
+}
+
+template<class DeviceType>
+template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
+KOKKOS_INLINE_FUNCTION
+void PairCoulWolfKokkos<DeviceType>::operator()(TagPairCoulWolfKernelA<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int &ii) const {
+  EV_FLOAT ev;
+  this->template operator()<NEIGHFLAG,NEWTON_PAIR,EVFLAG>(TagPairCoulWolfKernelA<NEIGHFLAG,NEWTON_PAIR,EVFLAG>(), ii, ev);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<int NEIGHFLAG, int NEWTON_PAIR>
+KOKKOS_INLINE_FUNCTION
+void PairCoulWolfKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const int &j,
+      const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
+                const F_FLOAT &dely, const F_FLOAT &delz) const
+{
+  const int EFLAG = eflag;
+  const int VFLAG = vflag_either;
+
+  // The eatom and vatom arrays are atomic for Half/Thread neighbor style
+  Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom = k_eatom.view<DeviceType>();
+  Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
+
+  if (EFLAG) {
+    if (eflag_atom) {
+      const E_FLOAT epairhalf = 0.5 * epair;
+      if (NEIGHFLAG!=FULL) {
+        if (NEWTON_PAIR || i < nlocal) v_eatom[i] += epairhalf;
+        if (NEWTON_PAIR || j < nlocal) v_eatom[j] += epairhalf;
+      } else {
+        v_eatom[i] += epairhalf;
+      }
+    }
+  }
+
+  if (VFLAG) {
+    const E_FLOAT v0 = delx*delx*fpair;
+    const E_FLOAT v1 = dely*dely*fpair;
+    const E_FLOAT v2 = delz*delz*fpair;
+    const E_FLOAT v3 = delx*dely*fpair;
+    const E_FLOAT v4 = delx*delz*fpair;
+    const E_FLOAT v5 = dely*delz*fpair;
+
+    if (vflag_global) {
+      if (NEIGHFLAG!=FULL) {
+        if (NEWTON_PAIR || i < nlocal) {
+          ev.v[0] += 0.5*v0;
+          ev.v[1] += 0.5*v1;
+          ev.v[2] += 0.5*v2;
+          ev.v[3] += 0.5*v3;
+          ev.v[4] += 0.5*v4;
+          ev.v[5] += 0.5*v5;
+        }
+        if (NEWTON_PAIR || j < nlocal) {
+        ev.v[0] += 0.5*v0;
+        ev.v[1] += 0.5*v1;
+        ev.v[2] += 0.5*v2;
+        ev.v[3] += 0.5*v3;
+        ev.v[4] += 0.5*v4;
+        ev.v[5] += 0.5*v5;
+        }
+      } else {
+        ev.v[0] += 0.5*v0;
+        ev.v[1] += 0.5*v1;
+        ev.v[2] += 0.5*v2;
+        ev.v[3] += 0.5*v3;
+        ev.v[4] += 0.5*v4;
+        ev.v[5] += 0.5*v5;
+      }
+    }
+
+    if (vflag_atom) {
+      if (NEIGHFLAG!=FULL) {
+        if (NEWTON_PAIR || i < nlocal) {
+          v_vatom(i,0) += 0.5*v0;
+          v_vatom(i,1) += 0.5*v1;
+          v_vatom(i,2) += 0.5*v2;
+          v_vatom(i,3) += 0.5*v3;
+          v_vatom(i,4) += 0.5*v4;
+          v_vatom(i,5) += 0.5*v5;
+        }
+        if (NEWTON_PAIR || j < nlocal) {
+        v_vatom(j,0) += 0.5*v0;
+        v_vatom(j,1) += 0.5*v1;
+        v_vatom(j,2) += 0.5*v2;
+        v_vatom(j,3) += 0.5*v3;
+        v_vatom(j,4) += 0.5*v4;
+        v_vatom(j,5) += 0.5*v5;
+        }
+      } else {
+        v_vatom(i,0) += 0.5*v0;
+        v_vatom(i,1) += 0.5*v1;
+        v_vatom(i,2) += 0.5*v2;
+        v_vatom(i,3) += 0.5*v3;
+        v_vatom(i,4) += 0.5*v4;
+        v_vatom(i,5) += 0.5*v5;
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION 
+int PairCoulWolfKokkos<DeviceType>::sbmask(const int& j) const {
+  return j >> SBBITS & 3;
+}
+
+template class PairCoulWolfKokkos<LMPDeviceType>;
+#ifdef KOKKOS_HAVE_CUDA
+template class PairCoulWolfKokkos<LMPHostType>;
+#endif
\ No newline at end of file
diff --git a/src/KOKKOS/pair_coul_wolf_kokkos.h b/src/KOKKOS/pair_coul_wolf_kokkos.h
new file mode 100755
index 0000000000..76b61d4243
--- /dev/null
+++ b/src/KOKKOS/pair_coul_wolf_kokkos.h
@@ -0,0 +1,101 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(coul/wolf/kk,PairCoulWolfKokkos<LMPDeviceType>)
+PairStyle(coul/wolf/kk/device,PairCoulWolfKokkos<LMPDeviceType>)
+PairStyle(coul/wolf/kk/host,PairCoulWolfKokkos<LMPHostType>)
+
+#else
+
+#ifndef LMP_PAIR_COUL_WOLF_KOKKOS_H
+#define LMP_PAIR_COUL_WOLF_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_coul_wolf.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
+struct TagPairCoulWolfKernelA{};
+
+template<class DeviceType>
+class PairCoulWolfKokkos : public PairCoulWolf {
+ public:
+  enum {EnabledNeighFlags=FULL&HALFTHREAD&HALF};
+  enum {COUL_FLAG=1};
+  typedef DeviceType device_type;
+  typedef EV_FLOAT value_type;
+  PairCoulWolfKokkos(class LAMMPS *);
+  ~PairCoulWolfKokkos();
+
+  void compute(int, int);
+  void init_style();
+
+  template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairCoulWolfKernelA<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int&, EV_FLOAT&) const;
+
+  template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairCoulWolfKernelA<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int&) const;
+
+  template<int NEIGHFLAG, int NEWTON_PAIR>
+  KOKKOS_INLINE_FUNCTION
+  void ev_tally(EV_FLOAT &ev, const int &i, const int &j,
+      const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
+                  const F_FLOAT &dely, const F_FLOAT &delz) const;
+
+  KOKKOS_INLINE_FUNCTION
+  int sbmask(const int& j) const;
+
+ protected:
+
+  typename ArrayTypes<DeviceType>::t_x_array_randomread x;
+  typename ArrayTypes<DeviceType>::t_f_array f;
+  typename ArrayTypes<DeviceType>::t_float_1d_randomread q;
+  typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
+
+  DAT::tdual_efloat_1d k_eatom;
+  DAT::tdual_virial_array k_vatom;
+  DAT::t_efloat_1d d_eatom;
+  DAT::t_virial_array d_vatom;
+
+  class AtomKokkos *atomKK;
+  int neighflag,newton_pair;
+  int nlocal,nall,eflag,vflag;
+
+  double e_shift,f_shift;
+
+  double special_coul[4];
+  double qqrd2e;
+
+  typename ArrayTypes<DeviceType>::t_neighbors_2d d_neighbors;
+  typename ArrayTypes<DeviceType>::t_int_1d_randomread d_ilist;
+  typename ArrayTypes<DeviceType>::t_int_1d_randomread d_numneigh;
+  //NeighListKokkos<DeviceType> k_list;
+
+  friend void pair_virial_fdotr_compute<PairCoulWolfKokkos>(PairCoulWolfKokkos*);
+
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/KOKKOS/pair_eam_kokkos.cpp b/src/KOKKOS/pair_eam_kokkos.cpp
new file mode 100755
index 0000000000..bcea86b1cf
--- /dev/null
+++ b/src/KOKKOS/pair_eam_kokkos.cpp
@@ -0,0 +1,880 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: Stan Moore (SNL), Christian Trott (SNL)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "kokkos.h"
+#include "pair_kokkos.h"
+#include "pair_eam_kokkos.h"
+#include "atom_kokkos.h"
+#include "force.h"
+#include "comm.h"
+#include "neighbor.h"
+#include "neigh_list_kokkos.h"
+#include "neigh_request.h"
+#include "memory.h"
+#include "error.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairEAMKokkos<DeviceType>::PairEAMKokkos(LAMMPS *lmp) : PairEAM(lmp)
+{
+  respa_enable = 0;
+
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairEAMKokkos<DeviceType>::~PairEAMKokkos()
+{
+  if (!copymode) {
+    memory->destroy_kokkos(k_eatom,eatom);
+    memory->destroy_kokkos(k_vatom,vatom);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairEAMKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memory->destroy_kokkos(k_eatom,eatom);
+    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.d_view;
+  }
+  if (vflag_atom) {
+    memory->destroy_kokkos(k_vatom,vatom);
+    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    d_vatom = k_vatom.d_view;
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  // grow energy and fp arrays if necessary
+  // need to be atom->nmax in length
+
+  if (atom->nmax > nmax) {
+    nmax = atom->nmax;
+    k_rho = DAT::tdual_ffloat_1d("pair:rho",nmax);
+    k_fp = DAT::tdual_ffloat_1d("pair:fp",nmax);
+    d_rho = k_rho.d_view;
+    d_fp = k_fp.d_view;
+    h_rho = k_rho.h_view;
+    h_fp = k_fp.h_view;
+  }
+
+  x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  v_rho = k_rho.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  tag = atomKK->k_tag.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  newton_pair = force->newton_pair;
+
+  NeighListKokkos<DeviceType>* k_list = static_cast<NeighListKokkos<DeviceType>*>(list);
+  d_numneigh = k_list->d_numneigh;
+  d_neighbors = k_list->d_neighbors;
+  d_ilist = k_list->d_ilist;
+  int inum = list->inum;
+
+  // Call cleanup_copy which sets allocations NULL which are destructed by the PairStyle
+
+  k_list->clean_copy();
+  copymode = 1;
+
+  // zero out density
+
+  if (newton_pair)
+    Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMInitialize>(0,nall),*this);
+  else
+    Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMInitialize>(0,nlocal),*this);
+  DeviceType::fence();
+
+  // loop over neighbors of my atoms
+
+  EV_FLOAT ev;
+
+  // compute kernel A
+
+  if (neighflag == HALF || neighflag == HALFTHREAD) {
+
+    if (neighflag == HALF) {
+      if (newton_pair) {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelA<HALF,1> >(0,inum),*this);
+      } else {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelA<HALF,0> >(0,inum),*this);
+      }
+    } else if (neighflag == HALFTHREAD) {
+      if (newton_pair) {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelA<HALFTHREAD,1> >(0,inum),*this);
+      } else {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelA<HALFTHREAD,0> >(0,inum),*this);
+      }
+    }
+    DeviceType::fence();
+
+    // communicate and sum densities (on the host)
+
+    if (newton_pair) {
+      k_rho.template modify<DeviceType>();
+      k_rho.template sync<LMPHostType>();
+      comm->reverse_comm_pair(this);
+      k_rho.template modify<LMPHostType>();
+      k_rho.template sync<DeviceType>();
+    }
+
+    // compute kernel B
+
+    if (eflag)
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelB<1> >(0,inum),*this,ev);
+    else
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelB<0> >(0,inum),*this);
+    DeviceType::fence();
+
+  } else if (neighflag == FULL) {
+
+    // compute kernel AB
+
+    if (eflag)
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelAB<1> >(0,inum),*this,ev);
+    else
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelAB<0> >(0,inum),*this);
+    DeviceType::fence();
+  }
+
+  if (eflag) {
+    eng_vdwl += ev.evdwl;
+    ev.evdwl = 0.0;
+  }
+
+  // communicate derivative of embedding function (on the device)
+
+  comm->forward_comm_pair(this);
+
+  // compute kernel C
+
+  if (evflag) {
+    if (neighflag == HALF) {
+      if (newton_pair) {
+        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelC<HALF,1,1> >(0,inum),*this,ev);
+      } else {
+        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelC<HALF,0,1> >(0,inum),*this,ev);
+      }
+    } else if (neighflag == HALFTHREAD) {
+      if (newton_pair) {
+        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelC<HALFTHREAD,1,1> >(0,inum),*this,ev);
+      } else {
+        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelC<HALFTHREAD,0,1> >(0,inum),*this,ev);
+      }
+    } else if (neighflag == FULL) {
+      if (newton_pair) {
+        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelC<FULL,1,1> >(0,inum),*this,ev);
+      } else {
+        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelC<FULL,0,1> >(0,inum),*this,ev);
+      }
+    }
+  } else {
+    if (neighflag == HALF) {
+      if (newton_pair) {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelC<HALF,1,0> >(0,inum),*this);
+      } else {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelC<HALF,0,0> >(0,inum),*this);
+      }
+    } else if (neighflag == HALFTHREAD) {
+      if (newton_pair) {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelC<HALFTHREAD,1,0> >(0,inum),*this);
+      } else {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelC<HALFTHREAD,0,0> >(0,inum),*this);
+      }
+    } else if (neighflag == FULL) {
+      if (newton_pair) {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelC<FULL,1,0> >(0,inum),*this);
+      } else {
+        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelC<FULL,0,0> >(0,inum),*this);
+      }
+    }
+  }
+  DeviceType::fence();
+
+  if (eflag_global) eng_vdwl += ev.evdwl;
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.template sync<LMPHostType>();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.template sync<LMPHostType>();
+  }
+
+  copymode = 0;
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairEAMKokkos<DeviceType>::init_style()
+{
+  // convert read-in file(s) to arrays and spline them
+
+  PairEAM::init_style();
+
+  // irequest = neigh request made by parent class
+
+  neighflag = lmp->kokkos->neighflag;
+  int irequest = neighbor->nrequest - 1;
+
+  neighbor->requests[irequest]->
+    kokkos_host = Kokkos::Impl::is_same<DeviceType,LMPHostType>::value && 
+    !Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+  neighbor->requests[irequest]->
+    kokkos_device = Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+
+  if (neighflag == FULL) {
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else if (neighflag == HALF || neighflag == HALFTHREAD) {
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 1;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else {
+    error->all(FLERR,"Cannot use chosen neighbor list style with pair eam/kk");
+  }
+  
+}
+
+/* ----------------------------------------------------------------------
+   convert read-in funcfl potential(s) to standard array format
+   interpolate all file values to a single grid and cutoff
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairEAMKokkos<DeviceType>::file2array()
+{
+  PairEAM::file2array();
+
+  int i,j;
+  int n = atom->ntypes;
+
+  DAT::tdual_int_1d k_type2frho = DAT::tdual_int_1d("pair:type2frho",n+1);
+  DAT::tdual_int_2d k_type2rhor = DAT::tdual_int_2d("pair:type2rhor",n+1,n+1);
+  DAT::tdual_int_2d k_type2z2r = DAT::tdual_int_2d("pair:type2z2r",n+1,n+1);
+
+  HAT::t_int_1d h_type2frho =  k_type2frho.h_view;
+  HAT::t_int_2d h_type2rhor = k_type2rhor.h_view;
+  HAT::t_int_2d h_type2z2r = k_type2z2r.h_view;
+
+  for (i = 1; i <= n; i++) {
+    h_type2frho[i] = type2frho[i];
+    for (j = 1; j <= n; j++) {
+      h_type2rhor(i,j) = type2rhor[i][j];
+      h_type2z2r(i,j)= type2z2r[i][j];
+    }
+  }
+  k_type2frho.template modify<LMPHostType>();
+  k_type2frho.template sync<DeviceType>();
+  k_type2rhor.template modify<LMPHostType>();
+  k_type2rhor.template sync<DeviceType>();
+  k_type2z2r.template modify<LMPHostType>();
+  k_type2z2r.template sync<DeviceType>();
+
+  d_type2frho = k_type2frho.d_view;
+  d_type2rhor = k_type2rhor.d_view;
+  d_type2z2r = k_type2z2r.d_view;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairEAMKokkos<DeviceType>::array2spline()
+{
+  rdr = 1.0/dr;
+  rdrho = 1.0/drho;
+
+  tdual_ffloat_2d_n7 k_frho_spline = tdual_ffloat_2d_n7("pair:frho",nfrho,nrho+1);
+  tdual_ffloat_2d_n7 k_rhor_spline = tdual_ffloat_2d_n7("pair:rhor",nrhor,nr+1);
+  tdual_ffloat_2d_n7 k_z2r_spline = tdual_ffloat_2d_n7("pair:z2r",nz2r,nr+1);
+
+  t_host_ffloat_2d_n7 h_frho_spline = k_frho_spline.h_view;
+  t_host_ffloat_2d_n7 h_rhor_spline = k_rhor_spline.h_view;
+  t_host_ffloat_2d_n7 h_z2r_spline = k_z2r_spline.h_view;
+
+  for (int i = 0; i < nfrho; i++)
+    interpolate(nrho,drho,frho[i],h_frho_spline,i);
+  k_frho_spline.template modify<LMPHostType>();
+  k_frho_spline.template sync<DeviceType>();
+
+  for (int i = 0; i < nrhor; i++)
+    interpolate(nr,dr,rhor[i],h_rhor_spline,i);
+  k_rhor_spline.template modify<LMPHostType>();
+  k_rhor_spline.template sync<DeviceType>();
+
+  for (int i = 0; i < nz2r; i++)
+    interpolate(nr,dr,z2r[i],h_z2r_spline,i);
+  k_z2r_spline.template modify<LMPHostType>();
+  k_z2r_spline.template sync<DeviceType>();
+
+  d_frho_spline = k_frho_spline.d_view;
+  d_rhor_spline = k_rhor_spline.d_view;
+  d_z2r_spline = k_z2r_spline.d_view;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairEAMKokkos<DeviceType>::interpolate(int n, double delta, double *f, t_host_ffloat_2d_n7 h_spline, int i)
+{
+  for (int m = 1; m <= n; m++) h_spline(i,m,6) = f[m];
+
+  h_spline(i,1,5) = h_spline(i,2,6) - h_spline(i,1,6);
+  h_spline(i,2,5) = 0.5 * (h_spline(i,3,6)-h_spline(i,1,6));
+  h_spline(i,n-1,5) = 0.5 * (h_spline(i,n,6)-h_spline(i,n-2,6));
+  h_spline(i,n,5) = h_spline(i,n,6) - h_spline(i,n-1,6);
+
+  for (int m = 3; m <= n-2; m++)
+    h_spline(i,m,5) = ((h_spline(i,m-2,6)-h_spline(i,m+2,6)) +
+                    8.0*(h_spline(i,m+1,6)-h_spline(i,m-1,6))) / 12.0;
+
+  for (int m = 1; m <= n-1; m++) {
+    h_spline(i,m,4) = 3.0*(h_spline(i,m+1,6)-h_spline(i,m,6)) -
+      2.0*h_spline(i,m,5) - h_spline(i,m+1,5);
+    h_spline(i,m,3) = h_spline(i,m,5) + h_spline(i,m+1,5) -
+      2.0*(h_spline(i,m+1,6)-h_spline(i,m,6));
+  }
+
+  h_spline(i,n,4) = 0.0;
+  h_spline(i,n,3) = 0.0;
+
+  for (int m = 1; m <= n; m++) {
+    h_spline(i,m,2) = h_spline(i,m,5)/delta;
+    h_spline(i,m,1) = 2.0*h_spline(i,m,4)/delta;
+    h_spline(i,m,0) = 3.0*h_spline(i,m,3)/delta;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+int PairEAMKokkos<DeviceType>::pack_forward_comm_kokkos(int n, DAT::tdual_int_2d k_sendlist, int iswap_in, DAT::tdual_xfloat_1d &buf, 
+                               int pbc_flag, int *pbc)
+{
+  d_sendlist = k_sendlist.view<DeviceType>();
+  iswap = iswap_in;
+  v_buf = buf.view<DeviceType>();
+  Kokkos::parallel_for(Kokkos::RangePolicy<LMPDeviceType, TagPairEAMPackForwardComm>(0,n),*this);
+  DeviceType::fence();
+  return n;
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PairEAMKokkos<DeviceType>::operator()(TagPairEAMPackForwardComm, const int &i) const {
+  int j = d_sendlist(iswap, i);
+  v_buf[i] = d_fp[j];
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairEAMKokkos<DeviceType>::unpack_forward_comm_kokkos(int n, int first_in, DAT::tdual_xfloat_1d &buf)
+{
+  first = first_in;
+  v_buf = buf.view<DeviceType>();
+  Kokkos::parallel_for(Kokkos::RangePolicy<LMPDeviceType, TagPairEAMUnpackForwardComm>(0,n),*this);
+  DeviceType::fence();
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PairEAMKokkos<DeviceType>::operator()(TagPairEAMUnpackForwardComm, const int &i) const {
+  d_fp[i + first] = v_buf[i];
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+int PairEAMKokkos<DeviceType>::pack_forward_comm(int n, int *list, double *buf, 
+                               int pbc_flag, int *pbc)
+{
+  int i,j;
+
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    buf[i] = h_fp[j];
+  }
+  return n;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairEAMKokkos<DeviceType>::unpack_forward_comm(int n, int first, double *buf)
+{
+  for (int i = 0; i < n; i++) {
+    h_fp[i + first] = buf[i];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+int PairEAMKokkos<DeviceType>::pack_reverse_comm(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) buf[m++] = h_rho[i];
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairEAMKokkos<DeviceType>::unpack_reverse_comm(int n, int *list, double *buf)
+{
+  int i,j,m;
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    h_rho[j] += buf[m++];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PairEAMKokkos<DeviceType>::operator()(TagPairEAMInitialize, const int &i) const {
+  d_rho[i] = 0.0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+////Specialisation for Neighborlist types Half, HalfThread, Full
+template<class DeviceType>
+template<int NEIGHFLAG, int NEWTON_PAIR>
+KOKKOS_INLINE_FUNCTION
+void PairEAMKokkos<DeviceType>::operator()(TagPairEAMKernelA<NEIGHFLAG,NEWTON_PAIR>, const int &ii) const {
+
+  // rho = density at each atom
+  // loop over neighbors of my atoms
+  
+  // The rho array is atomic for Half/Thread neighbor style
+  Kokkos::View<F_FLOAT*, typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > rho = v_rho;
+
+  const int i = d_ilist[ii];
+  const X_FLOAT xtmp = x(i,0);
+  const X_FLOAT ytmp = x(i,1);
+  const X_FLOAT ztmp = x(i,2);
+  const int itype = type(i);
+
+  //const AtomNeighborsConst d_neighbors_i = k_list.get_neighbors_const(i);
+  const int jnum = d_numneigh[i];
+
+  F_FLOAT rhotmp = 0.0;
+
+  for (int jj = 0; jj < jnum; jj++) {
+    //int j = d_neighbors_i[jj];
+    int j = d_neighbors(i,jj);
+    j &= NEIGHMASK;
+    const X_FLOAT delx = xtmp - x(j,0);
+    const X_FLOAT dely = ytmp - x(j,1);
+    const X_FLOAT delz = ztmp - x(j,2);
+    const int jtype = type(j);
+    const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+
+    if (rsq < cutforcesq) {
+      F_FLOAT p = sqrt(rsq)*rdr + 1.0;
+      int m = static_cast<int> (p);
+      m = MIN(m,nr-1);
+      p -= m;
+      p = MIN(p,1.0);
+      const int d_type2rhor_ji = d_type2rhor(jtype,itype);
+      rhotmp += ((d_rhor_spline(d_type2rhor_ji,m,3)*p + d_rhor_spline(d_type2rhor_ji,m,4))*p + 
+                  d_rhor_spline(d_type2rhor_ji,m,5))*p + d_rhor_spline(d_type2rhor_ji,m,6);
+      if (NEWTON_PAIR || j < nlocal) {
+        const int d_type2rhor_ij = d_type2rhor(itype,jtype);
+        rho[j] += ((d_rhor_spline(d_type2rhor_ij,m,3)*p + d_rhor_spline(d_type2rhor_ij,m,4))*p + 
+                    d_rhor_spline(d_type2rhor_ij,m,5))*p + d_rhor_spline(d_type2rhor_ij,m,6);
+      }
+    }
+  
+  }
+  rho[i] += rhotmp;
+}
+
+/* ---------------------------------------------------------------------- */
+
+////Specialisation for Neighborlist types Half, HalfThread, Full
+template<class DeviceType>
+template<int EFLAG>
+KOKKOS_INLINE_FUNCTION
+void PairEAMKokkos<DeviceType>::operator()(TagPairEAMKernelB<EFLAG>, const int &ii, EV_FLOAT& ev) const {
+
+  // fp = derivative of embedding energy at each atom
+  // phi = embedding energy at each atom
+  // if rho > rhomax (e.g. due to close approach of two atoms),
+  //   will exceed table, so add linear term to conserve energy
+
+  const int i = d_ilist[ii];
+  const int itype = type(i);
+
+  F_FLOAT p = d_rho[i]*rdrho + 1.0;
+  int m = static_cast<int> (p);
+  m = MAX(1,MIN(m,nrho-1));
+  p -= m;
+  p = MIN(p,1.0);
+  const int d_type2frho_i = d_type2frho[itype];
+  d_fp[i] = (d_frho_spline(d_type2frho_i,m,0)*p + d_frho_spline(d_type2frho_i,m,1))*p + d_frho_spline(d_type2frho_i,m,2);
+  if (EFLAG) {
+    F_FLOAT phi = ((d_frho_spline(d_type2frho_i,m,3)*p + d_frho_spline(d_type2frho_i,m,4))*p + 
+                    d_frho_spline(d_type2frho_i,m,5))*p + d_frho_spline(d_type2frho_i,m,6);
+    if (d_rho[i] > rhomax) phi += d_fp[i] * (d_rho[i]-rhomax);
+    if (eflag_global) ev.evdwl += phi;
+    if (eflag_atom) d_eatom[i] += phi;
+  }
+
+}
+
+template<class DeviceType>
+template<int EFLAG>
+KOKKOS_INLINE_FUNCTION
+void PairEAMKokkos<DeviceType>::operator()(TagPairEAMKernelB<EFLAG>, const int &ii) const {
+  EV_FLOAT ev;
+  this->template operator()<EFLAG>(TagPairEAMKernelB<EFLAG>(), ii, ev);
+}
+
+/* ---------------------------------------------------------------------- */
+
+////Specialisation for Neighborlist types Half, HalfThread, Full
+template<class DeviceType>
+template<int EFLAG>
+KOKKOS_INLINE_FUNCTION
+void PairEAMKokkos<DeviceType>::operator()(TagPairEAMKernelAB<EFLAG>, const int &ii, EV_FLOAT& ev) const {
+
+  // rho = density at each atom
+  // loop over neighbors of my atoms
+
+  const int i = d_ilist[ii];
+  const X_FLOAT xtmp = x(i,0);
+  const X_FLOAT ytmp = x(i,1);
+  const X_FLOAT ztmp = x(i,2);
+  const int itype = type(i);
+
+  //const AtomNeighborsConst d_neighbors_i = k_list.get_neighbors_const(i);
+  const int jnum = d_numneigh[i];
+
+  F_FLOAT rhotmp = 0.0;
+
+  for (int jj = 0; jj < jnum; jj++) {
+    //int j = d_neighbors_i[jj];
+    int j = d_neighbors(i,jj);
+    j &= NEIGHMASK;
+    const X_FLOAT delx = xtmp - x(j,0);
+    const X_FLOAT dely = ytmp - x(j,1);
+    const X_FLOAT delz = ztmp - x(j,2);
+    const int jtype = type(j);
+    const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+
+    if (rsq < cutforcesq) {
+      F_FLOAT p = sqrt(rsq)*rdr + 1.0;
+      int m = static_cast<int> (p);
+      m = MIN(m,nr-1);
+      p -= m;
+      p = MIN(p,1.0);
+      const int d_type2rhor_ji = d_type2rhor(jtype,itype);
+      rhotmp += ((d_rhor_spline(d_type2rhor_ji,m,3)*p + d_rhor_spline(d_type2rhor_ji,m,4))*p + 
+                  d_rhor_spline(d_type2rhor_ji,m,5))*p + d_rhor_spline(d_type2rhor_ji,m,6);
+    }
+  
+  }
+  d_rho[i] += rhotmp;
+
+  // fp = derivative of embedding energy at each atom
+  // phi = embedding energy at each atom
+  // if rho > rhomax (e.g. due to close approach of two atoms),
+  //   will exceed table, so add linear term to conserve energy
+
+  F_FLOAT p = d_rho[i]*rdrho + 1.0;
+  int m = static_cast<int> (p);
+  m = MAX(1,MIN(m,nrho-1));
+  p -= m;
+  p = MIN(p,1.0);
+  const int d_type2frho_i = d_type2frho[itype];
+  d_fp[i] = (d_frho_spline(d_type2frho_i,m,0)*p + d_frho_spline(d_type2frho_i,m,1))*p + d_frho_spline(d_type2frho_i,m,2);
+  if (EFLAG) {
+    F_FLOAT phi = ((d_frho_spline(d_type2frho_i,m,3)*p + d_frho_spline(d_type2frho_i,m,4))*p + 
+                    d_frho_spline(d_type2frho_i,m,5))*p + d_frho_spline(d_type2frho_i,m,6);
+    if (d_rho[i] > rhomax) phi += d_fp[i] * (d_rho[i]-rhomax);
+    if (eflag_global) ev.evdwl += phi;
+    if (eflag_atom) d_eatom[i] += phi;
+  }
+
+}
+
+template<class DeviceType>
+template<int EFLAG>
+KOKKOS_INLINE_FUNCTION
+void PairEAMKokkos<DeviceType>::operator()(TagPairEAMKernelAB<EFLAG>, const int &ii) const {
+  EV_FLOAT ev;
+  this->template operator()<EFLAG>(TagPairEAMKernelAB<EFLAG>(), ii, ev);
+}
+
+/* ---------------------------------------------------------------------- */
+
+////Specialisation for Neighborlist types Half, HalfThread, Full
+template<class DeviceType>
+template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
+KOKKOS_INLINE_FUNCTION
+void PairEAMKokkos<DeviceType>::operator()(TagPairEAMKernelC<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int &ii, EV_FLOAT& ev) const {
+
+  // The f array is atomic for Half/Thread neighbor style
+  Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
+
+  const int i = d_ilist[ii];
+  const X_FLOAT xtmp = x(i,0);
+  const X_FLOAT ytmp = x(i,1);
+  const X_FLOAT ztmp = x(i,2);
+  const int itype = type(i);
+
+  //const AtomNeighborsConst d_neighbors_i = k_list.get_neighbors_const(i);
+  const int jnum = d_numneigh[i];
+
+  F_FLOAT fxtmp = 0.0;
+  F_FLOAT fytmp = 0.0;
+  F_FLOAT fztmp = 0.0;
+
+  for (int jj = 0; jj < jnum; jj++) {
+    //int j = d_neighbors_i[jj];
+    int j = d_neighbors(i,jj);
+    j &= NEIGHMASK;
+    const X_FLOAT delx = xtmp - x(j,0);
+    const X_FLOAT dely = ytmp - x(j,1);
+    const X_FLOAT delz = ztmp - x(j,2);
+    const int jtype = type(j);
+    const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+
+    if(rsq < cutforcesq) {
+      const F_FLOAT r = sqrt(rsq);
+      F_FLOAT p = r*rdr + 1.0;
+      int m = static_cast<int> (p);
+      m = MIN(m,nr-1);
+      p -= m;
+      p = MIN(p,1.0);
+
+      // rhoip = derivative of (density at atom j due to atom i)
+      // rhojp = derivative of (density at atom i due to atom j)
+      // phi = pair potential energy
+      // phip = phi'
+      // z2 = phi * r
+      // z2p = (phi * r)' = (phi' r) + phi
+      // psip needs both fp[i] and fp[j] terms since r_ij appears in two
+      //   terms of embed eng: Fi(sum rho_ij) and Fj(sum rho_ji)
+      //   hence embed' = Fi(sum rho_ij) rhojp + Fj(sum rho_ji) rhoip
+
+      const int d_type2rhor_ij = d_type2rhor(itype,jtype);
+      const F_FLOAT rhoip = (d_rhor_spline(d_type2rhor_ij,m,0)*p + d_rhor_spline(d_type2rhor_ij,m,1))*p +
+                             d_rhor_spline(d_type2rhor_ij,m,2);
+      const int d_type2rhor_ji = d_type2rhor(jtype,itype);
+      const F_FLOAT rhojp = (d_rhor_spline(d_type2rhor_ji,m,0)*p + d_rhor_spline(d_type2rhor_ji,m,1))*p + 
+                             d_rhor_spline(d_type2rhor_ji,m,2);
+      const int d_type2z2r_ij = d_type2z2r(itype,jtype);
+      const F_FLOAT z2p = (d_z2r_spline(d_type2z2r_ij,m,0)*p + d_z2r_spline(d_type2z2r_ij,m,1))*p + 
+                           d_z2r_spline(d_type2z2r_ij,m,2);
+      const F_FLOAT z2 = ((d_z2r_spline(d_type2z2r_ij,m,3)*p + d_z2r_spline(d_type2z2r_ij,m,4))*p + 
+                           d_z2r_spline(d_type2z2r_ij,m,5))*p + d_z2r_spline(d_type2z2r_ij,m,6);
+
+      const F_FLOAT recip = 1.0/r;
+      const F_FLOAT phi = z2*recip;
+      const F_FLOAT phip = z2p*recip - phi*recip;
+      const F_FLOAT psip = d_fp[i]*rhojp + d_fp[j]*rhoip + phip;
+      const F_FLOAT fpair = -psip*recip;
+
+      fxtmp += delx*fpair;
+      fytmp += dely*fpair;
+      fztmp += delz*fpair;
+
+      if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) {
+        a_f(j,0) -= delx*fpair;
+        a_f(j,1) -= dely*fpair;
+        a_f(j,2) -= delz*fpair;
+      }
+
+      if (EVFLAG) {
+        if (eflag) {
+          ev.evdwl += (((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD)&&(NEWTON_PAIR||(j<nlocal)))?1.0:0.5)*phi;
+        }
+
+        if (vflag_either || eflag_atom) this->template ev_tally<NEIGHFLAG,NEWTON_PAIR>(ev,i,j,phi,fpair,delx,dely,delz);
+      }
+
+    }
+  }
+
+  a_f(i,0) += fxtmp;
+  a_f(i,1) += fytmp;
+  a_f(i,2) += fztmp;
+}
+
+template<class DeviceType>
+template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
+KOKKOS_INLINE_FUNCTION
+void PairEAMKokkos<DeviceType>::operator()(TagPairEAMKernelC<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int &ii) const {
+  EV_FLOAT ev;
+  this->template operator()<NEIGHFLAG,NEWTON_PAIR,EVFLAG>(TagPairEAMKernelC<NEIGHFLAG,NEWTON_PAIR,EVFLAG>(), ii, ev);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<int NEIGHFLAG, int NEWTON_PAIR>
+KOKKOS_INLINE_FUNCTION
+void PairEAMKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const int &j,
+      const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
+                const F_FLOAT &dely, const F_FLOAT &delz) const
+{
+  const int EFLAG = eflag;
+  const int VFLAG = vflag_either;
+
+  // The eatom and vatom arrays are atomic for Half/Thread neighbor style
+  Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom = k_eatom.view<DeviceType>();
+  Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
+
+  if (EFLAG) {
+    if (eflag_atom) {
+      const E_FLOAT epairhalf = 0.5 * epair;
+      if (NEIGHFLAG!=FULL) {
+        if (NEWTON_PAIR || i < nlocal) v_eatom[i] += epairhalf;
+        if (NEWTON_PAIR || j < nlocal) v_eatom[j] += epairhalf;
+      } else {
+        v_eatom[i] += epairhalf;
+      }
+    }
+  }
+
+  if (VFLAG) {
+    const E_FLOAT v0 = delx*delx*fpair;
+    const E_FLOAT v1 = dely*dely*fpair;
+    const E_FLOAT v2 = delz*delz*fpair;
+    const E_FLOAT v3 = delx*dely*fpair;
+    const E_FLOAT v4 = delx*delz*fpair;
+    const E_FLOAT v5 = dely*delz*fpair;
+
+    if (vflag_global) {
+      if (NEIGHFLAG!=FULL) {
+        if (NEWTON_PAIR || i < nlocal) {
+          ev.v[0] += 0.5*v0;
+          ev.v[1] += 0.5*v1;
+          ev.v[2] += 0.5*v2;
+          ev.v[3] += 0.5*v3;
+          ev.v[4] += 0.5*v4;
+          ev.v[5] += 0.5*v5;
+        }
+        if (NEWTON_PAIR || j < nlocal) {
+        ev.v[0] += 0.5*v0;
+        ev.v[1] += 0.5*v1;
+        ev.v[2] += 0.5*v2;
+        ev.v[3] += 0.5*v3;
+        ev.v[4] += 0.5*v4;
+        ev.v[5] += 0.5*v5;
+        }
+      } else {
+        ev.v[0] += 0.5*v0;
+        ev.v[1] += 0.5*v1;
+        ev.v[2] += 0.5*v2;
+        ev.v[3] += 0.5*v3;
+        ev.v[4] += 0.5*v4;
+        ev.v[5] += 0.5*v5;
+      }
+    }
+
+    if (vflag_atom) {
+      if (NEIGHFLAG!=FULL) {
+        if (NEWTON_PAIR || i < nlocal) {
+          v_vatom(i,0) += 0.5*v0;
+          v_vatom(i,1) += 0.5*v1;
+          v_vatom(i,2) += 0.5*v2;
+          v_vatom(i,3) += 0.5*v3;
+          v_vatom(i,4) += 0.5*v4;
+          v_vatom(i,5) += 0.5*v5;
+        }
+        if (NEWTON_PAIR || j < nlocal) {
+        v_vatom(j,0) += 0.5*v0;
+        v_vatom(j,1) += 0.5*v1;
+        v_vatom(j,2) += 0.5*v2;
+        v_vatom(j,3) += 0.5*v3;
+        v_vatom(j,4) += 0.5*v4;
+        v_vatom(j,5) += 0.5*v5;
+        }
+      } else {
+        v_vatom(i,0) += 0.5*v0;
+        v_vatom(i,1) += 0.5*v1;
+        v_vatom(i,2) += 0.5*v2;
+        v_vatom(i,3) += 0.5*v3;
+        v_vatom(i,4) += 0.5*v4;
+        v_vatom(i,5) += 0.5*v5;
+      }
+    }
+  }
+}
+
+template class PairEAMKokkos<LMPDeviceType>;
+#ifdef KOKKOS_HAVE_CUDA
+template class PairEAMKokkos<LMPHostType>;
+#endif
\ No newline at end of file
diff --git a/src/KOKKOS/pair_eam_kokkos.h b/src/KOKKOS/pair_eam_kokkos.h
new file mode 100755
index 0000000000..bd0b2da613
--- /dev/null
+++ b/src/KOKKOS/pair_eam_kokkos.h
@@ -0,0 +1,175 @@
+/* -*- c++ -*- ----------------------------------------------------------
+
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(eam/kk,PairEAMKokkos<LMPDeviceType>)
+PairStyle(eam/kk/device,PairEAMKokkos<LMPDeviceType>)
+PairStyle(eam/kk/host,PairEAMKokkos<LMPHostType>)
+
+#else
+
+#ifndef LMP_PAIR_EAM_KOKKOS_H
+#define LMP_PAIR_EAM_KOKKOS_H
+
+#include "stdio.h"
+#include "pair_kokkos.h"
+#include "pair_eam.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+struct TagPairEAMPackForwardComm{};
+struct TagPairEAMUnpackForwardComm{};
+struct TagPairEAMInitialize{};
+
+template<int NEIGHFLAG, int NEWTON_PAIR>
+struct TagPairEAMKernelA{};
+
+template<int EFLAG>
+struct TagPairEAMKernelB{};
+
+template<int EFLAG>
+struct TagPairEAMKernelAB{};
+
+template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
+struct TagPairEAMKernelC{};
+
+template<class DeviceType>
+class PairEAMKokkos : public PairEAM {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=0};
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  typedef EV_FLOAT value_type;
+
+  PairEAMKokkos(class LAMMPS *);
+  virtual ~PairEAMKokkos();
+  virtual void compute(int, int);
+  void init_style();
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairEAMPackForwardComm, const int&) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairEAMUnpackForwardComm, const int&) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairEAMInitialize, const int&) const;
+  
+  template<int NEIGHFLAG, int NEWTON_PAIR>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairEAMKernelA<NEIGHFLAG,NEWTON_PAIR>, const int&) const;
+
+  template<int EFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairEAMKernelB<EFLAG>, const int&, EV_FLOAT&) const;
+
+  template<int EFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairEAMKernelB<EFLAG>, const int&) const;
+
+  template<int EFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairEAMKernelAB<EFLAG>, const int&, EV_FLOAT&) const;
+
+  template<int EFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairEAMKernelAB<EFLAG>, const int&) const;
+
+  template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairEAMKernelC<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int&, EV_FLOAT&) const;
+
+  template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairEAMKernelC<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int&) const;
+
+  template<int NEIGHFLAG, int NEWTON_PAIR>
+  KOKKOS_INLINE_FUNCTION
+  void ev_tally(EV_FLOAT &ev, const int &i, const int &j,
+      const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
+                  const F_FLOAT &dely, const F_FLOAT &delz) const;
+
+  virtual int pack_forward_comm_kokkos(int, DAT::tdual_int_2d, int, DAT::tdual_xfloat_1d&, 
+                               int, int *);
+  virtual void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d&);
+  virtual int pack_forward_comm(int, int *, double *, int, int *);
+  virtual void unpack_forward_comm(int, int, double *);
+  int pack_reverse_comm(int, int, double *);
+  void unpack_reverse_comm(int, int *, double *);
+
+ protected:
+  void cleanup_copy();
+
+  typename AT::t_x_array_randomread x;
+  typename AT::t_f_array f;
+  typename AT::t_int_1d_randomread type;
+  typename AT::t_tagint_1d tag;
+
+  DAT::tdual_efloat_1d k_eatom;
+  DAT::tdual_virial_array k_vatom;
+  DAT::t_efloat_1d d_eatom;
+  DAT::t_virial_array d_vatom;
+
+  DAT::tdual_ffloat_1d k_rho;
+  DAT::tdual_ffloat_1d k_fp;
+  DAT::t_ffloat_1d d_rho;
+  typename AT::t_ffloat_1d v_rho;
+  DAT::t_ffloat_1d d_fp;
+  HAT::t_ffloat_1d h_rho;
+  HAT::t_ffloat_1d h_fp;
+
+  DAT::t_int_1d_randomread d_type2frho;
+  DAT::t_int_2d_randomread d_type2rhor;
+  DAT::t_int_2d_randomread d_type2z2r;
+
+  typedef Kokkos::DualView<F_FLOAT**[7],Kokkos::LayoutRight,DeviceType> tdual_ffloat_2d_n7;
+  typedef typename tdual_ffloat_2d_n7::t_dev_const_randomread t_ffloat_2d_n7_randomread;
+  typedef typename tdual_ffloat_2d_n7::t_host t_host_ffloat_2d_n7;
+
+  t_ffloat_2d_n7_randomread d_frho_spline;
+  t_ffloat_2d_n7_randomread d_rhor_spline;
+  t_ffloat_2d_n7_randomread d_z2r_spline;
+
+  virtual void file2array();
+  void array2spline();
+  void interpolate(int, double, double *, t_host_ffloat_2d_n7, int);
+
+  typename ArrayTypes<DeviceType>::t_neighbors_2d d_neighbors;
+  typename ArrayTypes<DeviceType>::t_int_1d_randomread d_ilist;
+  typename ArrayTypes<DeviceType>::t_int_1d_randomread d_numneigh;
+  //NeighListKokkos<DeviceType> k_list;
+
+  int iswap;
+  int first;
+  typename AT::t_int_2d d_sendlist;
+  typename AT::t_xfloat_1d_um v_buf;
+
+  class AtomKokkos *atomKK;
+  int neighflag,newton_pair;
+  int nlocal,nall,eflag,vflag;
+
+  friend void pair_virial_fdotr_compute<PairEAMKokkos>(PairEAMKokkos*);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h
index f7a5e510ec..288f338c17 100644
--- a/src/KOKKOS/pair_kokkos.h
+++ b/src/KOKKOS/pair_kokkos.h
@@ -72,11 +72,19 @@ struct PairComputeFunctor  {
   // The force array is atomic for Half/Thread neighbor style
   Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,
                device_type,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > f;
+
+  // The eatom and vatom arrays are atomic for Half/Thread neighbor style
+  Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,
+               device_type,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > eatom;
+  Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,
+               device_type,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > vatom;
+
   NeighListKokkos<device_type> list;
 
   PairComputeFunctor(PairStyle* c_ptr,
                           NeighListKokkos<device_type>* list_ptr):
-  c(*c_ptr),f(c.f),list(*list_ptr) {};
+  c(*c_ptr),f(c.f),eatom(c.d_eatom),
+  vatom(c.d_vatom),list(*list_ptr) {};
 
   // Call cleanup_copy which sets allocations NULL which are destructed by the PairStyle
   ~PairComputeFunctor() {c.cleanup_copy();list.clean_copy();};
@@ -130,12 +138,13 @@ struct PairComputeFunctor  {
         }
 
         if (EVFLAG) {
+          F_FLOAT evdwl = 0.0;
           if (c.eflag) {
-            ev.evdwl += (((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD)&&(NEWTON_PAIR||(j<c.nlocal)))?1.0:0.5)*
-              factor_lj * c.template compute_evdwl<STACKPARAMS,Specialisation>(rsq,i,j,itype,jtype);
+            evdwl = factor_lj * c.template compute_evdwl<STACKPARAMS,Specialisation>(rsq,i,j,itype,jtype);
+            ev.evdwl += (((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD)&&(NEWTON_PAIR||(j<c.nlocal)))?1.0:0.5)*evdwl;
           }
 
-          if (c.vflag_either) ev_tally(ev,i,j,fpair,delx,dely,delz);
+          if (c.vflag_either || c.eflag_atom) ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz);
         }
       }
 
@@ -200,16 +209,20 @@ struct PairComputeFunctor  {
         }
 
         if (EVFLAG) {
+          F_FLOAT evdwl = 0.0;
+          F_FLOAT ecoul = 0.0;
           if (c.eflag) {
-            if(rsq < (STACKPARAMS?c.m_cut_ljsq[itype][jtype]:c.d_cut_ljsq(itype,jtype)))
-            ev.evdwl += (((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD)&&(NEWTON_PAIR||(j<c.nlocal)))?1.0:0.5)*
-              factor_lj * c.template compute_evdwl<STACKPARAMS,Specialisation>(rsq,i,j,itype,jtype);
-            if(rsq < (STACKPARAMS?c.m_cut_coulsq[itype][jtype]:c.d_cut_coulsq(itype,jtype)))
-            ev.ecoul += (((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD)&&(NEWTON_PAIR||(j<c.nlocal)))?1.0:0.5)*
-              c.template compute_ecoul<STACKPARAMS,Specialisation>(rsq,i,j,itype,jtype,factor_coul,qtmp);
+            if(rsq < (STACKPARAMS?c.m_cut_ljsq[itype][jtype]:c.d_cut_ljsq(itype,jtype))) {
+              evdwl = factor_lj * c.template compute_evdwl<STACKPARAMS,Specialisation>(rsq,i,j,itype,jtype);
+              ev.evdwl += (((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD)&&(NEWTON_PAIR||(j<c.nlocal)))?1.0:0.5)*evdwl;
+            }
+            if(rsq < (STACKPARAMS?c.m_cut_coulsq[itype][jtype]:c.d_cut_coulsq(itype,jtype))) {
+              ecoul = c.template compute_ecoul<STACKPARAMS,Specialisation>(rsq,i,j,itype,jtype,factor_coul,qtmp);
+              ev.ecoul += (((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD)&&(NEWTON_PAIR||(j<c.nlocal)))?1.0:0.5)*ecoul;
+            }
           }
 
-          if (c.vflag_either) ev_tally(ev,i,j,fpair,delx,dely,delz);
+          if (c.vflag_either || c.eflag_atom) ev_tally(ev,i,j,evdwl+ecoul,fpair,delx,dely,delz);
         }
       }
     }
@@ -223,7 +236,7 @@ struct PairComputeFunctor  {
 
   KOKKOS_INLINE_FUNCTION
     void ev_tally(EV_FLOAT &ev, const int &i, const int &j,
-      const F_FLOAT &fpair, const F_FLOAT &delx,
+      const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
                   const F_FLOAT &dely, const F_FLOAT &delz) const
   {
     const int EFLAG = c.eflag;
@@ -232,9 +245,9 @@ struct PairComputeFunctor  {
 
     if (EFLAG) {
       if (c.eflag_atom) {
-        const E_FLOAT epairhalf = 0.5 * (ev.evdwl + ev.ecoul);
-        if (NEWTON_PAIR || i < c.nlocal) c.eatom[i] += epairhalf;
-        if (NEWTON_PAIR || j < c.nlocal) c.eatom[j] += epairhalf;
+        const E_FLOAT epairhalf = 0.5 * epair;
+        if (NEWTON_PAIR || i < c.nlocal) eatom[i] += epairhalf;
+        if ((NEWTON_PAIR || j < c.nlocal) && NEIGHFLAG != FULL) eatom[j] += epairhalf;
       }
     }
 
@@ -285,20 +298,20 @@ struct PairComputeFunctor  {
 
       if (c.vflag_atom) {
         if (NEWTON_PAIR || i < c.nlocal) {
-          c.d_vatom(i,0) += 0.5*v0;
-          c.d_vatom(i,1) += 0.5*v1;
-          c.d_vatom(i,2) += 0.5*v2;
-          c.d_vatom(i,3) += 0.5*v3;
-          c.d_vatom(i,4) += 0.5*v4;
-          c.d_vatom(i,5) += 0.5*v5;
+          vatom(i,0) += 0.5*v0;
+          vatom(i,1) += 0.5*v1;
+          vatom(i,2) += 0.5*v2;
+          vatom(i,3) += 0.5*v3;
+          vatom(i,4) += 0.5*v4;
+          vatom(i,5) += 0.5*v5;
         }
-        if (NEWTON_PAIR || (NEIGHFLAG && j < c.nlocal)) {
-        c.d_vatom(j,0) += 0.5*v0;
-        c.d_vatom(j,1) += 0.5*v1;
-        c.d_vatom(j,2) += 0.5*v2;
-        c.d_vatom(j,3) += 0.5*v3;
-        c.d_vatom(j,4) += 0.5*v4;
-        c.d_vatom(j,5) += 0.5*v5;
+        if ((NEWTON_PAIR || j < c.nlocal) && NEIGHFLAG != FULL) {
+          vatom(j,0) += 0.5*v0;
+          vatom(j,1) += 0.5*v1;
+          vatom(j,2) += 0.5*v2;
+          vatom(j,3) += 0.5*v3;
+          vatom(j,4) += 0.5*v4;
+          vatom(j,5) += 0.5*v5;
         }
       }
     }
@@ -378,12 +391,14 @@ struct PairComputeFunctor<PairStyle,FULLCLUSTER,STACKPARAMS,Specialisation>  {
           fztmp += delz*fpair;
 
           if (EVFLAG) {
+            F_FLOAT evdwl = 0.0;
             if (c.eflag) {
-              ev.evdwl += 0.5*
+              evdwl = 0.5*
                 factor_lj * c.template compute_evdwl<STACKPARAMS,Specialisation>(rsq,i,j,itype,jtype);
+              ev.evdwl += evdwl;
             }
 
-            if (c.vflag_either) ev_tally(ev,i,j,fpair,delx,dely,delz);
+            if (c.vflag_either || c.eflag_atom) ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz);
           }
         }
       }
@@ -403,7 +418,7 @@ struct PairComputeFunctor<PairStyle,FULLCLUSTER,STACKPARAMS,Specialisation>  {
 
   KOKKOS_INLINE_FUNCTION
     void ev_tally(EV_FLOAT &ev, const int &i, const int &j,
-      const F_FLOAT &fpair, const F_FLOAT &delx,
+      const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
                   const F_FLOAT &dely, const F_FLOAT &delz) const
   {
     const int EFLAG = c.eflag;
@@ -412,9 +427,9 @@ struct PairComputeFunctor<PairStyle,FULLCLUSTER,STACKPARAMS,Specialisation>  {
 
     if (EFLAG) {
       if (c.eflag_atom) {
-        const E_FLOAT epairhalf = 0.5 * (ev.evdwl + ev.ecoul);
-        if (NEWTON_PAIR || i < c.nlocal) c.eatom[i] += epairhalf;
-        if (NEWTON_PAIR || j < c.nlocal) c.eatom[j] += epairhalf;
+        const E_FLOAT epairhalf = 0.5 * epair;
+        if (NEWTON_PAIR || i < c.nlocal) c.d_eatom[i] += epairhalf;
+        if (NEWTON_PAIR || j < c.nlocal) c.d_eatom[j] += epairhalf;
       }
     }
 
@@ -518,12 +533,14 @@ struct PairComputeFunctor<PairStyle,N2,STACKPARAMS,Specialisation>  {
         fztmp += delz*fpair;
 
         if (EVFLAG) {
+          F_FLOAT evdwl = 0.0;
           if (c.eflag) {
-            ev.evdwl += 0.5*
+            evdwl = 0.5*
               factor_lj * c.template compute_evdwl<STACKPARAMS,Specialisation>(rsq,i,j,itype,jtype);
+            ev.evdwl += evdwl;
           }
 
-          if (c.vflag_either) ev_tally(ev,i,j,fpair,delx,dely,delz);
+          if (c.vflag_either || c.eflag_atom) ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz);
         }
       }
     }
@@ -537,7 +554,7 @@ struct PairComputeFunctor<PairStyle,N2,STACKPARAMS,Specialisation>  {
 
   KOKKOS_INLINE_FUNCTION
     void ev_tally(EV_FLOAT &ev, const int &i, const int &j,
-      const F_FLOAT &fpair, const F_FLOAT &delx,
+      const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
                   const F_FLOAT &dely, const F_FLOAT &delz) const
   {
     const int EFLAG = c.eflag;
@@ -545,9 +562,9 @@ struct PairComputeFunctor<PairStyle,N2,STACKPARAMS,Specialisation>  {
 
     if (EFLAG) {
       if (c.eflag_atom) {
-        const E_FLOAT epairhalf = 0.5 * (ev.evdwl + ev.ecoul);
-        if (i < c.nlocal) c.eatom[i] += epairhalf;
-        if (j < c.nlocal) c.eatom[j] += epairhalf;
+        const E_FLOAT epairhalf = 0.5 * epair;
+        if (i < c.nlocal) c.d_eatom[i] += epairhalf;
+        if (j < c.nlocal) c.d_eatom[j] += epairhalf;
       }
     }
 
-- 
GitLab


From f3cf3cf588bcc935249f296a613b9c08bf73b935 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Feb 2015 22:06:07 +0000
Subject: [PATCH 192/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13054
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/KOKKOS/#pair_eam_kokkos.cpp# | 880 -------------------------------
 1 file changed, 880 deletions(-)
 delete mode 100755 src/KOKKOS/#pair_eam_kokkos.cpp#

diff --git a/src/KOKKOS/#pair_eam_kokkos.cpp# b/src/KOKKOS/#pair_eam_kokkos.cpp#
deleted file mode 100755
index a6117be3b9..0000000000
--- a/src/KOKKOS/#pair_eam_kokkos.cpp#
+++ /dev/null
@@ -1,880 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-/* ----------------------------------------------------------------------
-   Contributing authors: Stan Moore (SNL), Christian Trott (SNL)
-------------------------------------------------------------------------- */
-
-#include "math.h"
-#include "stdio.h"
-#include "stdlib.h"
-#include "string.h"
-#include "kokkos.h"
-#include "pair_kokkos.h"
-#include "pair_eam_kokkos.h"
-#include "atom_kokkos.h"
-#include "force.h"
-#include "comm.h"
-#include "neighbor.h"
-#include "neigh_list_kokkos.h"
-#include "neigh_request.h"
-#include "memory.h"
-#include "error.h"
-#include "atom_masks.h"
-
-using namespace LAMMPS_NS;
-
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType>
-PairEAMKokkos<DeviceType>::PairEAMKokkos(LAMMPS *lmp) : PairEAM(lmp)
-{
-  respa_enable = 0;
-
-  atomKK = (AtomKokkos *) atom;
-  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
-  datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
-  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
-}
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType>
-PairEAMKokkos<DeviceType>::~PairEAMKokkos()
-{
-  if (!copymode) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->destroy_kokkos(k_vatom,vatom);
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType> 
-void PairEAMKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
-{
-  eflag = eflag_in;
-  vflag = vflag_in;
-
-  if (neighflag == FULL) no_virial_fdotr_compute = 1;
-
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
-
-  // reallocate per-atom arrays if necessary
-
-  if (eflag_atom) {
-    memory->destroy_kokkos(k_eatom,eatom);
-    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
-    d_eatom = k_eatom.d_view;
-  }
-  if (vflag_atom) {
-    memory->destroy_kokkos(k_vatom,vatom);
-    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
-    d_vatom = k_vatom.d_view;
-  }
-
-  atomKK->sync(execution_space,datamask_read);
-  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
-  else atomKK->modified(execution_space,F_MASK);
-
-  // grow energy and fp arrays if necessary
-  // need to be atom->nmax in length
-
-  if (atom->nmax > nmax) {
-    nmax = atom->nmax;
-    k_rho = DAT::tdual_ffloat_1d("pair:rho",nmax);
-    k_fp = DAT::tdual_ffloat_1d("pair:fp",nmax);
-    d_rho = k_rho.d_view;
-    d_fp = k_fp.d_view;
-    h_rho = k_rho.h_view;
-    h_fp = k_fp.h_view;
-  }
-
-  x = atomKK->k_x.view<DeviceType>();
-  f = atomKK->k_f.view<DeviceType>();
-  v_rho = k_rho.view<DeviceType>();
-  type = atomKK->k_type.view<DeviceType>();
-  tag = atomKK->k_tag.view<DeviceType>();
-  nlocal = atom->nlocal;
-  nall = atom->nlocal + atom->nghost;
-  newton_pair = force->newton_pair;
-
-  NeighListKokkos<DeviceType>* k_list = static_cast<NeighListKokkos<DeviceType>*>(list);
-  d_numneigh = k_list->d_numneigh;
-  d_neighbors = k_list->d_neighbors;
-  d_ilist = k_list->d_ilist;
-  int inum = list->inum;
-
-  // Call cleanup_copy which sets allocations NULL which are destructed by the PairStyle
-
-  k_list->clean_copy();
-  copymode = 1;
-
-  // zero out density
-
-  if (newton_pair)
-    Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMInitialize>(0,nall),*this);
-  else
-    Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMInitialize>(0,nlocal),*this);
-  DeviceType::fence();
-
-  // loop over neighbors of my atoms
-
-  EV_FLOAT ev;
-
-  // compute kernel A
-
-  if (neighflag == HALF || neighflag == HALFTHREAD) {
-
-    if (neighflag == HALF) {
-      if (newton_pair) {
-        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelA<HALF,1> >(0,inum),*this);
-      } else {
-        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelA<HALF,0> >(0,inum),*this);
-      }
-    } else if (neighflag == HALFTHREAD) {
-      if (newton_pair) {
-        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelA<HALFTHREAD,1> >(0,inum),*this);
-      } else {
-        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelA<HALFTHREAD,0> >(0,inum),*this);
-      }
-    }
-    DeviceType::fence();
-
-    // communicate and sum densities (on the host)
-
-    if (newton_pair) {
-      k_rho.template modify<DeviceType>();
-      k_rho.template sync<LMPHostType>();
-      comm->reverse_comm_pair(this);
-      k_rho.template modify<LMPHostType>();
-      k_rho.template sync<DeviceType>();
-    }
-
-    // compute kernel B
-
-    if (eflag)
-      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelB<1> >(0,inum),*this,ev);
-    else
-      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelB<0> >(0,inum),*this);
-    DeviceType::fence();
-
-  } else if (neighflag == FULL) {
-
-    // compute kernel AB
-
-    if (eflag)
-      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelAB<1> >(0,inum),*this,ev);
-    else
-      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelAB<0> >(0,inum),*this);
-    DeviceType::fence();
-  }
-
-  if (eflag) {
-    eng_vdwl += ev.evdwl;
-    ev.evdwl = 0.0;
-  }
-
-  // communicate derivative of embedding function (on the device)
-
-  comm->forward_comm_pair(this);
-
-  // compute kernel C
-
-  if (evflag) {
-    if (neighflag == HALF) {
-      if (newton_pair) {
-        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelC<HALF,1,1> >(0,inum),*this,ev);
-      } else {
-        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelC<HALF,0,1> >(0,inum),*this,ev);
-      }
-    } else if (neighflag == HALFTHREAD) {
-      if (newton_pair) {
-        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelC<HALFTHREAD,1,1> >(0,inum),*this,ev);
-      } else {
-        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelC<HALFTHREAD,0,1> >(0,inum),*this,ev);
-      }
-    } else if (neighflag == FULL) {
-      if (newton_pair) {
-        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelC<FULL,1,1> >(0,inum),*this,ev);
-      } else {
-        Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelC<FULL,0,1> >(0,inum),*this,ev);
-      }
-    }
-  } else {
-    if (neighflag == HALF) {
-      if (newton_pair) {
-        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelC<HALF,1,0> >(0,inum),*this);
-      } else {
-        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelC<HALF,0,0> >(0,inum),*this);
-      }
-    } else if (neighflag == HALFTHREAD) {
-      if (newton_pair) {
-        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelC<HALFTHREAD,1,0> >(0,inum),*this);
-      } else {
-        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelC<HALFTHREAD,0,0> >(0,inum),*this);
-      }
-    } else if (neighflag == FULL) {
-      if (newton_pair) {
-        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelC<FULL,1,0> >(0,inum),*this);
-      } else {
-        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMKernelC<FULL,0,0> >(0,inum),*this);
-      }
-    }
-  }
-  DeviceType::fence();
-
-  if (eflag_global) eng_vdwl += ev.evdwl;
-  if (vflag_global) {
-    virial[0] += ev.v[0];
-    virial[1] += ev.v[1];
-    virial[2] += ev.v[2];
-    virial[3] += ev.v[3];
-    virial[4] += ev.v[4];
-    virial[5] += ev.v[5];
-  }
-
-  if (vflag_fdotr) pair_virial_fdotr_compute(this);
-
-  if (eflag_atom) {
-    k_eatom.template modify<DeviceType>();
-    k_eatom.template sync<LMPHostType>();
-  }
-
-  if (vflag_atom) {
-    k_vatom.template modify<DeviceType>();
-    k_vatom.template sync<LMPHostType>();
-  }
-
-  copymode = 0;
-}
-
-/* ----------------------------------------------------------------------
-   init specific to this pair style
-------------------------------------------------------------------------- */
-
-template<class DeviceType>
-void PairEAMKokkos<DeviceType>::init_style()
-{
-  // convert read-in file(s) to arrays and spline them
-
-  PairEAM::init_style();
-
-  // irequest = neigh request made by parent class
-
-  neighflag = lmp->kokkos->neighflag;
-  int irequest = neighbor->nrequest - 1;
-
-  neighbor->requests[irequest]->
-    kokkos_host = Kokkos::Impl::is_same<DeviceType,LMPHostType>::value && 
-    !Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
-  neighbor->requests[irequest]->
-    kokkos_device = Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
-
-  if (neighflag == FULL) {
-    neighbor->requests[irequest]->full = 1;
-    neighbor->requests[irequest]->half = 0;
-    neighbor->requests[irequest]->full_cluster = 0;
-  } else if (neighflag == HALF || neighflag == HALFTHREAD) {
-    neighbor->requests[irequest]->full = 0;
-    neighbor->requests[irequest]->half = 1;
-    neighbor->requests[irequest]->full_cluster = 0;
-  } else {
-    error->all(FLERR,"Cannot use chosen neighbor list style with pair eam/kk");
-  }
-  
-}
-
-/* ----------------------------------------------------------------------
-   convert read-in funcfl potential(s) to standard array format
-   interpolate all file values to a single grid and cutoff
-------------------------------------------------------------------------- */
-
-template<class DeviceType>
-void PairEAMKokkos<DeviceType>::file2array()
-{
-  PairEAM::file2array();
-
-  int i,j;
-  int n = atom->ntypes;
-
-  DAT::tdual_int_1d k_type2frho = DAT::tdual_int_1d("pair:type2frho",n+1);
-  DAT::tdual_int_2d k_type2rhor = DAT::tdual_int_2d("pair:type2rhor",n+1,n+1);
-  DAT::tdual_int_2d k_type2z2r = DAT::tdual_int_2d("pair:type2z2r",n+1,n+1);
-
-  HAT::t_int_1d h_type2frho =  k_type2frho.h_view;
-  HAT::t_int_2d h_type2rhor = k_type2rhor.h_view;
-  HAT::t_int_2d h_type2z2r = k_type2z2r.h_view;
-
-  for (i = 1; i <= n; i++) {
-    h_type2frho[i] = type2frho[i];
-    for (j = 1; j <= n; j++) {
-      h_type2rhor(i,j) = type2rhor[i][j];
-      h_type2z2r(i,j)= type2z2r[i][j];
-    }
-  }
-  k_type2frho.template modify<LMPHostType>();
-  k_type2frho.template sync<DeviceType>();
-  k_type2rhor.template modify<LMPHostType>();
-  k_type2rhor.template sync<DeviceType>();
-  k_type2z2r.template modify<LMPHostType>();
-  k_type2z2r.template sync<DeviceType>();
-
-  d_type2frho = k_type2frho.d_view;
-  d_type2rhor = k_type2rhor.d_view;
-  d_type2z2r = k_type2z2r.d_view;
-}
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType>
-void PairEAMKokkos<DeviceType>::array2spline()
-{
-  rdr = 1.0/dr;
-  rdrho = 1.0/drho;
-
-  tdual_ffloat_2d_n7 k_frho_spline = tdual_ffloat_2d_n7("pair:frho",nfrho,nrho+1);
-  tdual_ffloat_2d_n7 k_rhor_spline = tdual_ffloat_2d_n7("pair:rhor",nrhor,nr+1);
-  tdual_ffloat_2d_n7 k_z2r_spline = tdual_ffloat_2d_n7("pair:z2r",nz2r,nr+1);
-
-  t_host_ffloat_2d_n7 h_frho_spline = k_frho_spline.h_view;
-  t_host_ffloat_2d_n7 h_rhor_spline = k_rhor_spline.h_view;
-  t_host_ffloat_2d_n7 h_z2r_spline = k_z2r_spline.h_view;
-
-  for (int i = 0; i < nfrho; i++)
-    interpolate(nrho,drho,frho[i],h_frho_spline,i);
-  k_frho_spline.template modify<LMPHostType>();
-  k_frho_spline.template sync<DeviceType>();
-
-  for (int i = 0; i < nrhor; i++)
-    interpolate(nr,dr,rhor[i],h_rhor_spline,i);
-  k_rhor_spline.template modify<LMPHostType>();
-  k_rhor_spline.template sync<DeviceType>();
-
-  for (int i = 0; i < nz2r; i++)
-    interpolate(nr,dr,z2r[i],h_z2r_spline,i);
-  k_z2r_spline.template modify<LMPHostType>();
-  k_z2r_spline.template sync<DeviceType>();
-
-  d_frho_spline = k_frho_spline.d_view;
-  d_rhor_spline = k_rhor_spline.d_view;
-  d_z2r_spline = k_z2r_spline.d_view;
-}
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType>
-void PairEAMKokkos<DeviceType>::interpolate(int n, double delta, double *f, t_host_ffloat_2d_n7 h_spline, int i)
-{
-  for (int m = 1; m <= n; m++) h_spline(i,m,6) = f[m];
-
-  h_spline(i,1,5) = h_spline(i,2,6) - h_spline(i,1,6);
-  h_spline(i,2,5) = 0.5 * (h_spline(i,3,6)-h_spline(i,1,6));
-  h_spline(i,n-1,5) = 0.5 * (h_spline(i,n,6)-h_spline(i,n-2,6));
-  h_spline(i,n,5) = h_spline(i,n,6) - h_spline(i,n-1,6);
-
-  for (int m = 3; m <= n-2; m++)
-    h_spline(i,m,5) = ((h_spline(i,m-2,6)-h_spline(i,m+2,6)) +
-                    8.0*(h_spline(i,m+1,6)-h_spline(i,m-1,6))) / 12.0;
-
-  for (int m = 1; m <= n-1; m++) {
-    h_spline(i,m,4) = 3.0*(h_spline(i,m+1,6)-h_spline(i,m,6)) -
-      2.0*h_spline(i,m,5) - h_spline(i,m+1,5);
-    h_spline(i,m,3) = h_spline(i,m,5) + h_spline(i,m+1,5) -
-      2.0*(h_spline(i,m+1,6)-h_spline(i,m,6));
-  }
-
-  h_spline(i,n,4) = 0.0;
-  h_spline(i,n,3) = 0.0;
-
-  for (int m = 1; m <= n; m++) {
-    h_spline(i,m,2) = h_spline(i,m,5)/delta;
-    h_spline(i,m,1) = 2.0*h_spline(i,m,4)/delta;
-    h_spline(i,m,0) = 3.0*h_spline(i,m,3)/delta;
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType>
-int PairEAMKokkos<DeviceType>::pack_forward_comm_kokkos(int n, DAT::tdual_int_2d k_sendlist, int iswap_in, DAT::tdual_xfloat_1d &buf, 
-                               int pbc_flag, int *pbc)
-{
-  d_sendlist = k_sendlist.view<DeviceType>();
-  iswap = iswap_in;
-  v_buf = buf.view<DeviceType>();
-  Kokkos::parallel_for(Kokkos::RangePolicy<LMPDeviceType, TagPairEAMPackForwardComm>(0,n),*this);
-  DeviceType::fence();
-  return n;
-}
-
-template<class DeviceType>
-KOKKOS_INLINE_FUNCTION
-void PairEAMKokkos<DeviceType>::operator()(TagPairEAMPackForwardComm, const int &i) const {
-  int j = d_sendlist(iswap, i);
-  v_buf[i] = d_fp[j];
-}
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType>
-void PairEAMKokkos<DeviceType>::unpack_forward_comm_kokkos(int n, int first_in, DAT::tdual_xfloat_1d &buf)
-{
-  first = first_in;
-  v_buf = buf.view<DeviceType>();
-  Kokkos::parallel_for(Kokkos::RangePolicy<LMPDeviceType, TagPairEAMUnpackForwardComm>(0,n),*this);
-  DeviceType::fence();
-}
-
-template<class DeviceType>
-KOKKOS_INLINE_FUNCTION
-void PairEAMKokkos<DeviceType>::operator()(TagPairEAMUnpackForwardComm, const int &i) const {
-  d_fp[i + first] = v_buf[i];
-}
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType>
-int PairEAMKokkos<DeviceType>::pack_forward_comm(int n, int *list, double *buf, 
-                               int pbc_flag, int *pbc)
-{
-  int i,j;
-
-  for (i = 0; i < n; i++) {
-    j = list[i];
-    buf[i] = h_fp[j];
-  }
-  return n;
-}
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType>
-void PairEAMKokkos<DeviceType>::unpack_forward_comm(int n, int first, double *buf)
-{
-  for (int i = 0; i < n; i++) {
-    h_fp[i + first] = buf[i];
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType>
-int PairEAMKokkos<DeviceType>::pack_reverse_comm(int n, int first, double *buf)
-{
-  int i,m,last;
-
-  m = 0;
-  last = first + n;
-  for (i = first; i < last; i++) buf[m++] = h_rho[i];
-  return m;
-}
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType>
-void PairEAMKokkos<DeviceType>::unpack_reverse_comm(int n, int *list, double *buf)
-{
-  int i,j,m;
-
-  m = 0;
-  for (i = 0; i < n; i++) {
-    j = list[i];
-    h_rho[j] += buf[m++];
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType>
-KOKKOS_INLINE_FUNCTION
-void PairEAMKokkos<DeviceType>::operator()(TagPairEAMInitialize, const int &i) const {
-  d_rho[i] = 0.0;
-}
-
-/* ---------------------------------------------------------------------- */
-
-////Specialisation for Neighborlist types Half, HalfThread, Full
-template<class DeviceType>
-template<int NEIGHFLAG, int NEWTON_PAIR>
-KOKKOS_INLINE_FUNCTION
-void PairEAMKokkos<DeviceType>::operator()(TagPairEAMKernelA<NEIGHFLAG,NEWTON_PAIR>, const int &ii) const {
-
-  // rho = density at each atom
-  // loop over neighbors of my atoms
-  
-  // The rho array is atomic for Half/Thread neighbor style
-  Kokkos::View<F_FLOAT*, typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > rho = v_rho;
-
-  const int i = d_ilist[ii];
-  const X_FLOAT xtmp = x(i,0);
-  const X_FLOAT ytmp = x(i,1);
-  const X_FLOAT ztmp = x(i,2);
-  const int itype = type(i);
-
-  //const AtomNeighborsConst d_neighbors_i = k_list.get_neighbors_const(i);
-  const int jnum = d_numneigh[i];
-
-  F_FLOAT rhotmp = 0.0;
-
-  for (int jj = 0; jj < jnum; jj++) {
-    //int j = d_neighbors_i[jj];
-    int j = d_neighbors(i,jj);
-    j &= NEIGHMASK;
-    const X_FLOAT delx = xtmp - x(j,0);
-    const X_FLOAT dely = ytmp - x(j,1);
-    const X_FLOAT delz = ztmp - x(j,2);
-    const int jtype = type(j);
-    const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
-
-    if (rsq < cutforcesq) {
-      F_FLOAT p = sqrt(rsq)*rdr + 1.0;
-      int m = static_cast<int> (p);
-      m = MIN(m,nr-1);
-      p -= m;
-      p = MIN(p,1.0);
-      const int d_type2rhor_ji = d_type2rhor(jtype,itype);
-      rhotmp += ((d_rhor_spline(d_type2rhor_ji,m,3)*p + d_rhor_spline(d_type2rhor_ji,m,4))*p + 
-                  d_rhor_spline(d_type2rhor_ji,m,5))*p + d_rhor_spline(d_type2rhor_ji,m,6);
-      if (NEWTON_PAIR || j < nlocal) {
-        const int d_type2rhor_ij = d_type2rhor(itype,jtype);
-        rho[j] += ((d_rhor_spline(d_type2rhor_ij,m,3)*p + d_rhor_spline(d_type2rhor_ij,m,4))*p + 
-                    d_rhor_spline(d_type2rhor_ij,m,5))*p + d_rhor_spline(d_type2rhor_ij,m,6);
-      }
-    }
-  
-  }
-  rho[i] += rhotmp;
-}
-
-/* ---------------------------------------------------------------------- */
-
-////Specialisation for Neighborlist types Half, HalfThread, Full
-template<class DeviceType>
-template<int EFLAG>
-KOKKOS_INLINE_FUNCTION
-void PairEAMKokkos<DeviceType>::operator()(TagPairEAMKernelB<EFLAG>, const int &ii, EV_FLOAT& ev) const {
-
-  // fp = derivative of embedding energy at each atom
-  // phi = embedding energy at each atom
-  // if rho > rhomax (e.g. due to close approach of two atoms),
-  //   will exceed table, so add linear term to conserve energy
-
-  const int i = d_ilist[ii];
-  const int itype = type(i);
-
-  F_FLOAT p = d_rho[i]*rdrho + 1.0;
-  int m = static_cast<int> (p);
-  m = MAX(1,MIN(m,nrho-1));
-  p -= m;
-  p = MIN(p,1.0);
-  const int d_type2frho_i = d_type2frho[itype];
-  d_fp[i] = (d_frho_spline(d_type2frho_i,m,0)*p + d_frho_spline(d_type2frho_i,m,1))*p + d_frho_spline(d_type2frho_i,m,2);
-  if (EFLAG) {
-    F_FLOAT phi = ((d_frho_spline(d_type2frho_i,m,3)*p + d_frho_spline(d_type2frho_i,m,4))*p + 
-                    d_frho_spline(d_type2frho_i,m,5))*p + d_frho_spline(d_type2frho_i,m,6);
-    if (d_rho[i] > rhomax) phi += d_fp[i] * (d_rho[i]-rhomax);
-    if (eflag_global) ev.evdwl += phi;
-    if (eflag_atom) d_eatom[i] += phi;
-  }
-
-}
-
-template<class DeviceType>
-template<int EFLAG>
-KOKKOS_INLINE_FUNCTION
-void PairEAMKokkos<DeviceType>::operator()(TagPairEAMKernelB<EFLAG>, const int &ii) const {
-  EV_FLOAT ev;
-  this->template operator()<EFLAG>(TagPairEAMKernelB<EFLAG>(), ii, ev);
-}
-
-/* ---------------------------------------------------------------------- */
-
-////Specialisation for Neighborlist types Half, HalfThread, Full
-template<class DeviceType>
-template<int EFLAG>
-KOKKOS_INLINE_FUNCTION
-void PairEAMKokkos<DeviceType>::operator()(TagPairEAMKernelAB<EFLAG>, const int &ii, EV_FLOAT& ev) const {
-
-  // rho = density at each atom
-  // loop over neighbors of my atoms
-
-  const int i = d_ilist[ii];
-  const X_FLOAT xtmp = x(i,0);
-  const X_FLOAT ytmp = x(i,1);
-  const X_FLOAT ztmp = x(i,2);
-  const int itype = type(i);
-
-  //const AtomNeighborsConst d_neighbors_i = k_list.get_neighbors_const(i);
-  const int jnum = d_numneigh[i];
-
-  F_FLOAT rhotmp = 0.0;
-
-  for (int jj = 0; jj < jnum; jj++) {
-    //int j = d_neighbors_i[jj];
-    int j = d_neighbors(i,jj);
-    j &= NEIGHMASK;
-    const X_FLOAT delx = xtmp - x(j,0);
-    const X_FLOAT dely = ytmp - x(j,1);
-    const X_FLOAT delz = ztmp - x(j,2);
-    const int jtype = type(j);
-    const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
-
-    if (rsq < cutforcesq) {
-      F_FLOAT p = sqrt(rsq)*rdr + 1.0;
-      int m = static_cast<int> (p);
-      m = MIN(m,nr-1);
-      p -= m;
-      p = MIN(p,1.0);
-      const int d_type2rhor_ji = d_type2rhor(jtype,itype);
-      rhotmp += ((d_rhor_spline(d_type2rhor_ji,m,3)*p + d_rhor_spline(d_type2rhor_ji,m,4))*p + 
-                  d_rhor_spline(d_type2rhor_ji,m,5))*p + d_rhor_spline(d_type2rhor_ji,m,6);
-    }
-  
-  }
-  d_rho[i] += rhotmp;
-
-  // fp = derivative of embedding energy at each atom
-  // phi = embedding energy at each atom
-  // if rho > rhomax (e.g. due to close approach of two atoms),
-  //   will exceed table, so add linear term to conserve energy
-
-  F_FLOAT p = d_rho[i]*rdrho + 1.0;
-  int m = static_cast<int> (p);
-  m = MAX(1,MIN(m,nrho-1));
-  p -= m;
-  p = MIN(p,1.0);
-  const int d_type2frho_i = d_type2frho[itype];
-  d_fp[i] = (d_frho_spline(d_type2frho_i,m,0)*p + d_frho_spline(d_type2frho_i,m,1))*p + d_frho_spline(d_type2frho_i,m,2);
-  if (EFLAG) {
-    F_FLOAT phi = ((d_frho_spline(d_type2frho_i,m,3)*p + d_frho_spline(d_type2frho_i,m,4))*p + 
-                    d_frho_spline(d_type2frho_i,m,5))*p + d_frho_spline(d_type2frho_i,m,6);
-    if (d_rho[i] > rhomax) phi += d_fp[i] * (d_rho[i]-rhomax);
-    if (eflag_global) ev.evdwl += phi;
-    if (eflag_atom) d_eatom[i] += phi;
-  }
-
-}
-
-template<class DeviceType>
-template<int EFLAG>
-KOKKOS_INLINE_FUNCTION
-void PairEAMKokkos<DeviceType>::operator()(TagPairEAMKernelAB<EFLAG>, const int &ii) const {
-  EV_FLOAT ev;
-  this->template operator()<EFLAG>(TagPairEAMKernelAB<EFLAG>(), ii, ev);
-}
-
-/* ---------------------------------------------------------------------- */
-
-////Specialisation for Neighborlist types Half, HalfThread, Full
-template<class DeviceType>
-template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
-KOKKOS_INLINE_FUNCTION
-void PairEAMKokkos<DeviceType>::operator()(TagPairEAMKernelC<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int &ii, EV_FLOAT& ev) const {
-
-  // The f array is atomic for Half/Thread neighbor style
-  Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
-
-  const int i = d_ilist[ii];
-  const X_FLOAT xtmp = x(i,0);
-  const X_FLOAT ytmp = x(i,1);
-  const X_FLOAT ztmp = x(i,2);
-  const int itype = type(i);
-
-  //const AtomNeighborsConst d_neighbors_i = k_list.get_neighbors_const(i);
-  const int jnum = d_numneigh[i];
-
-  F_FLOAT fxtmp = 0.0;
-  F_FLOAT fytmp = 0.0;
-  F_FLOAT fztmp = 0.0;
-
-  for (int jj = 0; jj < jnum; jj++) {
-    //int j = d_neighbors_i[jj];
-    int j = d_neighbors(i,jj);
-    j &= NEIGHMASK;
-    const X_FLOAT delx = xtmp - x(j,0);
-    const X_FLOAT dely = ytmp - x(j,1);
-    const X_FLOAT delz = ztmp - x(j,2);
-    const int jtype = type(j);
-    const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
-
-    if(rsq < cutforcesq) {
-      const F_FLOAT r = sqrt(rsq);
-      F_FLOAT p = r*rdr + 1.0;
-      int m = static_cast<int> (p);
-      m = MIN(m,nr-1);
-      p -= m;
-      p = MIN(p,1.0);
-
-      // rhoip = derivative of (density at atom j due to atom i)
-      // rhojp = derivative of (density at atom i due to atom j)
-      // phi = pair potential energy
-      // phip = phi'
-      // z2 = phi * r
-      // z2p = (phi * r)' = (phi' r) + phi
-      // psip needs both fp[i] and fp[j] terms since r_ij appears in two
-      //   terms of embed eng: Fi(sum rho_ij) and Fj(sum rho_ji)
-      //   hence embed' = Fi(sum rho_ij) rhojp + Fj(sum rho_ji) rhoip
-
-      const int d_type2rhor_ij = d_type2rhor(itype,jtype);
-      const F_FLOAT rhoip = (d_rhor_spline(d_type2rhor_ij,m,0)*p + d_rhor_spline(d_type2rhor_ij,m,1))*p +
-                             d_rhor_spline(d_type2rhor_ij,m,2);
-      const int d_type2rhor_ji = d_type2rhor(jtype,itype);
-      const F_FLOAT rhojp = (d_rhor_spline(d_type2rhor_ji,m,0)*p + d_rhor_spline(d_type2rhor_ji,m,1))*p + 
-                             d_rhor_spline(d_type2rhor_ji,m,2);
-      const int d_type2z2r_ij = d_type2z2r(itype,jtype);
-      const F_FLOAT z2p = (d_z2r_spline(d_type2z2r_ij,m,0)*p + d_z2r_spline(d_type2z2r_ij,m,1))*p + 
-                           d_z2r_spline(d_type2z2r_ij,m,2);
-      const F_FLOAT z2 = ((d_z2r_spline(d_type2z2r_ij,m,3)*p + d_z2r_spline(d_type2z2r_ij,m,4))*p + 
-                           d_z2r_spline(d_type2z2r_ij,m,5))*p + d_z2r_spline(d_type2z2r_ij,m,6);
-
-      const F_FLOAT recip = 1.0/r;
-      const F_FLOAT phi = z2*recip;
-      const F_FLOAT phip = z2p*recip - phi*recip;
-      const F_FLOAT psip = d_fp[i]*rhojp + d_fp[j]*rhoip + phip;
-      const F_FLOAT fpair = -psip*recip;
-
-      fxtmp += delx*fpair;
-      fytmp += dely*fpair;
-      fztmp += delz*fpair;
-
-      if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) {
-        a_f(j,0) -= delx*fpair;
-        a_f(j,1) -= dely*fpair;
-        a_f(j,2) -= delz*fpair;
-      }
-
-      if (EVFLAG) {
-        if (eflag) {
-          ev.evdwl += (((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD)&&(NEWTON_PAIR||(j<nlocal)))?1.0:0.5)*phi;
-        }
-
-        if (vflag_either || eflag_atom) this->template ev_tally<NEIGHFLAG,NEWTON_PAIR>(ev,i,j,phi,fpair,delx,dely,delz);
-      }
-
-    }
-  }
-
-  a_f(i,0) += fxtmp;
-  a_f(i,1) += fytmp;
-  a_f(i,2) += fztmp;
-}
-
-template<class DeviceType>
-template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
-KOKKOS_INLINE_FUNCTION
-void PairEAMKokkos<DeviceType>::operator()(TagPairEAMKernelC<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int &ii) const {
-  EV_FLOAT ev;
-  this->template operator()<NEIGHFLAG,NEWTON_PAIR,EVFLAG>(TagPairEAMKernelC<NEIGHFLAG,NEWTON_PAIR,EVFLAG>(), ii, ev);
-}
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType>
-template<int NEIGHFLAG, int NEWTON_PAIR>
-KOKKOS_INLINE_FUNCTION
-void PairEAMKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const int &j,
-      const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
-                const F_FLOAT &dely, const F_FLOAT &delz) const
-{
-  const int EFLAG = eflag;
-  const int VFLAG = vflag_either;
-
-  // The eatom and vatom arrays are atomic for Half/Thread neighbor style
-  Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom = k_eatom.view<DeviceType>();
-  Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
-
-  if (EFLAG) {
-    if (eflag_atom) {
-      const E_FLOAT epairhalf = 0.5 * epair;
-      if (NEIGHFLAG!=FULL) {
-        if (NEWTON_PAIR || i < nlocal) v_eatom[i] += epairhalf;
-        if (NEWTON_PAIR || j < nlocal) v_eatom[j] += epairhalf;
-      } else {
-        v_eatom[i] += epairhalf;
-      }
-    }
-  }
-
-  if (VFLAG) {
-    const E_FLOAT v0 = delx*delx*fpair;
-    const E_FLOAT v1 = dely*dely*fpair;
-    const E_FLOAT v2 = delz*delz*fpair;
-    const E_FLOAT v3 = delx*dely*fpair;
-    const E_FLOAT v4 = delx*delz*fpair;
-    const E_FLOAT v5 = dely*delz*fpair;
-
-    if (vflag_global) {
-      if (NEIGHFLAG!=FULL) {
-        if (NEWTON_PAIR || i < nlocal) {
-          ev.v[0] += 0.5*v0;
-          ev.v[1] += 0.5*v1;
-          ev.v[2] += 0.5*v2;
-          ev.v[3] += 0.5*v3;
-          ev.v[4] += 0.5*v4;
-          ev.v[5] += 0.5*v5;
-        }
-        if (NEWTON_PAIR || j < nlocal) {
-        ev.v[0] += 0.5*v0;
-        ev.v[1] += 0.5*v1;
-        ev.v[2] += 0.5*v2;
-        ev.v[3] += 0.5*v3;
-        ev.v[4] += 0.5*v4;
-        ev.v[5] += 0.5*v5;
-        }
-      } else {
-        ev.v[0] += 0.5*v0;
-        ev.v[1] += 0.5*v1;
-        ev.v[2] += 0.5*v2;
-        ev.v[3] += 0.5*v3;
-        ev.v[4] += 0.5*v4;
-        ev.v[5] += 0.5*v5;
-      }
-    }
-
-    if (vflag_atom) {
-      if (NEIGHFLAG!=FULL) {
-        if (NEWTON_PAIR || i < nlocal) {
-          v_vatom(i,0) += 0.5*v0;
-          v_vatom(i,1) += 0.5*v1;
-          v_vatom(i,2) += 0.5*v2;
-          v_vatom(i,3) += 0.5*v3;
-          v_vatom(i,4) += 0.5*v4;
-          v_vatom(i,5) += 0.5*v5;
-        }
-        if (NEWTON_PAIR || j < nlocal) {
-        v_vatom(j,0) += 0.5*v0;
-        v_vatom(j,1) += 0.5*v1;
-        v_vatom(j,2) += 0.5*v2;
-        v_vatom(j,3) += 0.5*v3;
-        v_vatom(j,4) += 0.5*v4;
-        v_vatom(j,5) += 0.5*v5;
-        }
-      } else {
-        v_vatom(i,0) += 0.5*v0;
-        v_vatom(i,1) += 0.5*v1;
-        v_vatom(i,2) += 0.5*v2;
-        v_vatom(i,3) += 0.5*v3;
-        v_vatom(i,4) += 0.5*v4;
-        v_vatom(i,5) += 0.5*v5;
-      }
-    }
-  }
-}
-
-template class PairEAMKokkos<LMPDeviceType>;
-#ifdef KOKKOS_HAVE_CUDA
-template class PairEAMKokkos<LMPHostType>;
-#endif
\ No newline at end of file
-- 
GitLab


From 1f77a147c342f2dbaa27b0f60c1834d6cbdf2805 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Feb 2015 22:06:13 +0000
Subject: [PATCH 193/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13055
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MANYBODY/pair_eam.cpp | 88 ++++++++++++++++++++-------------------
 src/MANYBODY/pair_eam.h   |  5 ++-
 2 files changed, 48 insertions(+), 45 deletions(-)

diff --git a/src/MANYBODY/pair_eam.cpp b/src/MANYBODY/pair_eam.cpp
index f53b6a9e3f..2a14a1a37c 100644
--- a/src/MANYBODY/pair_eam.cpp
+++ b/src/MANYBODY/pair_eam.cpp
@@ -69,55 +69,57 @@ PairEAM::PairEAM(LAMMPS *lmp) : Pair(lmp)
 
 PairEAM::~PairEAM()
 {
-  memory->destroy(rho);
-  memory->destroy(fp);
-
-  if (allocated) {
-    memory->destroy(setflag);
-    memory->destroy(cutsq);
-    delete [] map;
-    delete [] type2frho;
-    memory->destroy(type2rhor);
-    memory->destroy(type2z2r);
-  }
+  if (!copymode) {
+    memory->destroy(rho);
+    memory->destroy(fp);
 
-  if (funcfl) {
-    for (int i = 0; i < nfuncfl; i++) {
-      delete [] funcfl[i].file;
-      memory->destroy(funcfl[i].frho);
-      memory->destroy(funcfl[i].rhor);
-      memory->destroy(funcfl[i].zr);
+    if (allocated) {
+      memory->destroy(setflag);
+      memory->destroy(cutsq);
+      delete [] map;
+      delete [] type2frho;
+      memory->destroy(type2rhor);
+      memory->destroy(type2z2r);
     }
-    memory->sfree(funcfl);
-  }
 
-  if (setfl) {
-    for (int i = 0; i < setfl->nelements; i++) delete [] setfl->elements[i];
-    delete [] setfl->elements;
-    delete [] setfl->mass;
-    memory->destroy(setfl->frho);
-    memory->destroy(setfl->rhor);
-    memory->destroy(setfl->z2r);
-    delete setfl;
-  }
+    if (funcfl) {
+      for (int i = 0; i < nfuncfl; i++) {
+        delete [] funcfl[i].file;
+        memory->destroy(funcfl[i].frho);
+        memory->destroy(funcfl[i].rhor);
+        memory->destroy(funcfl[i].zr);
+      }
+      memory->sfree(funcfl);
+    }
 
-  if (fs) {
-    for (int i = 0; i < fs->nelements; i++) delete [] fs->elements[i];
-    delete [] fs->elements;
-    delete [] fs->mass;
-    memory->destroy(fs->frho);
-    memory->destroy(fs->rhor);
-    memory->destroy(fs->z2r);
-    delete fs;
-  }
+    if (setfl) {
+      for (int i = 0; i < setfl->nelements; i++) delete [] setfl->elements[i];
+      delete [] setfl->elements;
+      delete [] setfl->mass;
+      memory->destroy(setfl->frho);
+      memory->destroy(setfl->rhor);
+      memory->destroy(setfl->z2r);
+      delete setfl;
+    }
 
-  memory->destroy(frho);
-  memory->destroy(rhor);
-  memory->destroy(z2r);
+    if (fs) {
+      for (int i = 0; i < fs->nelements; i++) delete [] fs->elements[i];
+      delete [] fs->elements;
+      delete [] fs->mass;
+      memory->destroy(fs->frho);
+      memory->destroy(fs->rhor);
+      memory->destroy(fs->z2r);
+      delete fs;
+    }
 
-  memory->destroy(frho_spline);
-  memory->destroy(rhor_spline);
-  memory->destroy(z2r_spline);
+    memory->destroy(frho);
+    memory->destroy(rhor);
+    memory->destroy(z2r);
+
+    memory->destroy(frho_spline);
+    memory->destroy(rhor_spline);
+    memory->destroy(z2r_spline);
+  }
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/MANYBODY/pair_eam.h b/src/MANYBODY/pair_eam.h
index 6047a20186..ca97175704 100644
--- a/src/MANYBODY/pair_eam.h
+++ b/src/MANYBODY/pair_eam.h
@@ -25,6 +25,7 @@ PairStyle(eam,PairEAM)
 
 namespace LAMMPS_NS {
 
+
 class PairEAM : public Pair {
  public:
   friend class FixSemiGrandCanonicalMC;   // Alex Stukowski option
@@ -100,8 +101,8 @@ class PairEAM : public Pair {
   };
   Fs *fs;
 
-  void allocate();
-  void array2spline();
+  virtual void allocate();
+  virtual void array2spline();
   void interpolate(int, double, double *, double **);
   void grab(FILE *, int, double *);
 
-- 
GitLab


From 7e20001bcacbed10bcab650a298c61c45005af16 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Feb 2015 22:07:12 +0000
Subject: [PATCH 194/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13056
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 lib/kokkos/Makefile.lammps                    |  192 --
 lib/kokkos/README                             |   44 -
 .../TPL/cub/block/block_discontinuity.cuh     |  587 -----
 lib/kokkos/TPL/cub/block/block_exchange.cuh   |  918 -------
 lib/kokkos/TPL/cub/block/block_histogram.cuh  |  414 ---
 lib/kokkos/TPL/cub/block/block_load.cuh       | 1122 ---------
 lib/kokkos/TPL/cub/block/block_radix_rank.cuh |  479 ----
 lib/kokkos/TPL/cub/block/block_radix_sort.cuh |  608 -----
 .../TPL/cub/block/block_raking_layout.cuh     |  145 --
 lib/kokkos/TPL/cub/block/block_reduce.cuh     |  563 -----
 lib/kokkos/TPL/cub/block/block_scan.cuh       | 2233 -----------------
 lib/kokkos/TPL/cub/block/block_store.cuh      |  926 -------
 .../block_histogram_atomic.cuh                |   85 -
 .../specializations/block_histogram_sort.cuh  |  197 --
 .../specializations/block_reduce_raking.cuh   |  214 --
 .../block_reduce_warp_reductions.cuh          |  198 --
 .../specializations/block_scan_raking.cuh     |  761 ------
 .../specializations/block_scan_warp_scans.cuh |  342 ---
 lib/kokkos/TPL/cub/cub.cuh                    |   84 -
 .../cub/device/block/block_histo_tiles.cuh    |  322 ---
 .../device/block/block_partition_tiles.cuh    |  381 ---
 .../block_radix_sort_downsweep_tiles.cuh      |  713 ------
 .../block/block_radix_sort_upsweep_tiles.cuh  |  464 ----
 .../block/block_reduce_by_key_tiles.cuh       |  399 ---
 .../cub/device/block/block_reduce_tiles.cuh   |  375 ---
 .../TPL/cub/device/block/block_scan_tiles.cuh |  509 ----
 .../TPL/cub/device/block/scan_tiles_types.cuh |  318 ---
 .../block_histo_tiles_gatomic.cuh             |  184 --
 .../block_histo_tiles_satomic.cuh             |  237 --
 .../block_histo_tiles_sort.cuh                |  364 ---
 .../TPL/cub/device/device_histogram.cuh       | 1062 --------
 .../TPL/cub/device/device_radix_sort.cuh      |  890 -------
 lib/kokkos/TPL/cub/device/device_reduce.cuh   |  775 ------
 .../TPL/cub/device/device_reduce_by_key.cuh   |  633 -----
 lib/kokkos/TPL/cub/device/device_reorder.cuh  |  550 ----
 lib/kokkos/TPL/cub/device/device_scan.cuh     |  812 ------
 lib/kokkos/TPL/cub/grid/grid_barrier.cuh      |  211 --
 lib/kokkos/TPL/cub/grid/grid_even_share.cuh   |  197 --
 lib/kokkos/TPL/cub/grid/grid_mapping.cuh      |   95 -
 lib/kokkos/TPL/cub/grid/grid_queue.cuh        |  207 --
 lib/kokkos/TPL/cub/host/spinlock.cuh          |  123 -
 lib/kokkos/TPL/cub/thread/thread_load.cuh     |  429 ----
 .../TPL/cub/thread/thread_operators.cuh       |  145 --
 lib/kokkos/TPL/cub/thread/thread_reduce.cuh   |  145 --
 lib/kokkos/TPL/cub/thread/thread_scan.cuh     |  231 --
 lib/kokkos/TPL/cub/thread/thread_store.cuh    |  412 ---
 lib/kokkos/TPL/cub/util_allocator.cuh         |  661 -----
 lib/kokkos/TPL/cub/util_arch.cuh              |  295 ---
 lib/kokkos/TPL/cub/util_debug.cuh             |  115 -
 lib/kokkos/TPL/cub/util_device.cuh            |  378 ---
 lib/kokkos/TPL/cub/util_iterator.cuh          |  718 ------
 lib/kokkos/TPL/cub/util_macro.cuh             |  107 -
 lib/kokkos/TPL/cub/util_namespace.cuh         |   41 -
 lib/kokkos/TPL/cub/util_ptx.cuh               |  380 ---
 lib/kokkos/TPL/cub/util_type.cuh              |  685 -----
 lib/kokkos/TPL/cub/util_vector.cuh            |  166 --
 .../warp/specializations/warp_reduce_shfl.cuh |  358 ---
 .../warp/specializations/warp_reduce_smem.cuh |  291 ---
 .../warp/specializations/warp_scan_shfl.cuh   |  371 ---
 .../warp/specializations/warp_scan_smem.cuh   |  327 ---
 lib/kokkos/TPL/cub/warp/warp_reduce.cuh       |  677 -----
 lib/kokkos/TPL/cub/warp/warp_scan.cuh         | 1297 ----------
 lib/kokkos/algorithms/src/Kokkos_Random.hpp   | 1551 ------------
 lib/kokkos/containers/src/Kokkos_Bitset.hpp   |  441 ----
 lib/kokkos/containers/src/Kokkos_DualView.hpp |  677 -----
 .../containers/src/Kokkos_Functional.hpp      |  132 -
 .../containers/src/Kokkos_StaticCrsGraph.hpp  |  227 --
 .../containers/src/Kokkos_UnorderedMap.hpp    |  851 -------
 lib/kokkos/containers/src/Kokkos_Vector.hpp   |  282 ---
 .../src/impl/Kokkos_Bitset_impl.hpp           |  173 --
 .../src/impl/Kokkos_Functional_impl.hpp       |  154 --
 .../impl/Kokkos_StaticCrsGraph_factory.hpp    |  223 --
 .../src/impl/Kokkos_UnorderedMap_impl.cpp     |  101 -
 .../src/impl/Kokkos_UnorderedMap_impl.hpp     |  297 ---
 lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp  |  235 --
 lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cu  |  343 ---
 lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cu  |  665 -----
 .../core/src/Cuda/Kokkos_Cuda_Internal.hpp    |   69 -
 .../core/src/Cuda/Kokkos_Cuda_Parallel.hpp    |  790 ------
 .../core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp  |  260 --
 .../src/Cuda/Kokkos_Cuda_Vectorization.hpp    |  335 ---
 lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp |  410 ---
 .../core/src/Cuda/Kokkos_Cuda_abort.hpp       |  103 -
 lib/kokkos/core/src/Kokkos_Atomic.hpp         |  199 --
 lib/kokkos/core/src/Kokkos_Core.hpp           |   85 -
 lib/kokkos/core/src/Kokkos_CrsArray.hpp       |  170 --
 lib/kokkos/core/src/Kokkos_Cuda.hpp           |  285 ---
 lib/kokkos/core/src/Kokkos_CudaSpace.hpp      |  181 --
 lib/kokkos/core/src/Kokkos_CudaTypes.hpp      |  139 -
 lib/kokkos/core/src/Kokkos_ExecPolicy.hpp     |  223 --
 lib/kokkos/core/src/Kokkos_HostSpace.hpp      |  158 --
 lib/kokkos/core/src/Kokkos_Layout.hpp         |  180 --
 lib/kokkos/core/src/Kokkos_Macros.hpp         |  231 --
 lib/kokkos/core/src/Kokkos_MemoryTraits.hpp   |  119 -
 lib/kokkos/core/src/Kokkos_OpenMP.hpp         |  178 --
 lib/kokkos/core/src/Kokkos_Pair.hpp           |  457 ----
 lib/kokkos/core/src/Kokkos_Parallel.hpp       |  842 -------
 lib/kokkos/core/src/Kokkos_Qthread.hpp        |  158 --
 lib/kokkos/core/src/Kokkos_ScratchSpace.hpp   |  114 -
 lib/kokkos/core/src/Kokkos_Serial.hpp         |  452 ----
 lib/kokkos/core/src/Kokkos_TaskPolicy.hpp     |  249 --
 lib/kokkos/core/src/Kokkos_Threads.hpp        |  222 --
 lib/kokkos/core/src/Kokkos_Vectorization.hpp  |  100 -
 lib/kokkos/core/src/Kokkos_View.hpp           | 1578 ------------
 lib/kokkos/core/src/Kokkos_hwloc.hpp          |  140 --
 .../src/OpenMP/Kokkos_OpenMP_Parallel.hpp     |  373 ---
 .../core/src/OpenMP/Kokkos_OpenMPexec.cpp     |  352 ---
 .../core/src/OpenMP/Kokkos_OpenMPexec.hpp     |  426 ----
 .../core/src/Qthread/Kokkos_QthreadExec.cpp   |  397 ---
 .../core/src/Qthread/Kokkos_QthreadExec.hpp   |  432 ----
 .../src/Qthread/Kokkos_Qthread_Parallel.hpp   |  274 --
 .../src/Qthread/Kokkos_Qthread_TaskPolicy.cpp |  234 --
 .../src/Qthread/Kokkos_Qthread_TaskPolicy.hpp |  643 -----
 .../core/src/Threads/Kokkos_ThreadsExec.cpp   |  747 ------
 .../core/src/Threads/Kokkos_ThreadsExec.hpp   |  709 ------
 .../src/Threads/Kokkos_ThreadsExec_base.cpp   |  254 --
 .../src/Threads/Kokkos_Threads_Parallel.hpp   |  327 ---
 .../core/src/impl/Kokkos_AnalyzeShape.hpp     |  258 --
 .../src/impl/Kokkos_Atomic_Assembly_X86.hpp   |  140 --
 .../Kokkos_Atomic_Compare_Exchange_Strong.hpp |  173 --
 .../core/src/impl/Kokkos_Atomic_Exchange.hpp  |  210 --
 .../core/src/impl/Kokkos_Atomic_Fetch_Add.hpp |  214 --
 .../core/src/impl/Kokkos_Atomic_Fetch_And.hpp |  125 -
 .../core/src/impl/Kokkos_Atomic_Fetch_Or.hpp  |  125 -
 .../core/src/impl/Kokkos_Atomic_Generic.hpp   |  383 ---
 .../core/src/impl/Kokkos_Atomic_View.hpp      |  442 ----
 .../core/src/impl/Kokkos_Compiler_Macros.hpp  |  274 --
 lib/kokkos/core/src/impl/Kokkos_Core.cpp      |  189 --
 .../core/src/impl/Kokkos_CrsArray_factory.hpp |  223 --
 lib/kokkos/core/src/impl/Kokkos_Error.cpp     |  184 --
 lib/kokkos/core/src/impl/Kokkos_Error.hpp     |   65 -
 lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp |  290 ---
 .../core/src/impl/Kokkos_MemoryTracking.cpp   |  285 ---
 .../core/src/impl/Kokkos_MemoryTracking.hpp   |  151 --
 .../core/src/impl/Kokkos_Memory_Fence.hpp     |   72 -
 .../core/src/impl/Kokkos_PhysicalLayout.hpp   |   84 -
 lib/kokkos/core/src/impl/Kokkos_Serial.cpp    |  123 -
 .../src/impl/Kokkos_Serial_TaskPolicy.cpp     |  213 --
 .../src/impl/Kokkos_Serial_TaskPolicy.hpp     |  648 -----
 lib/kokkos/core/src/impl/Kokkos_Shape.cpp     |  178 --
 lib/kokkos/core/src/impl/Kokkos_Shape.hpp     |  895 -------
 .../core/src/impl/Kokkos_StaticAssert.hpp     |   79 -
 lib/kokkos/core/src/impl/Kokkos_Tags.hpp      |  110 -
 lib/kokkos/core/src/impl/Kokkos_Timer.hpp     |  115 -
 lib/kokkos/core/src/impl/Kokkos_Traits.hpp    |  332 ---
 .../core/src/impl/Kokkos_ViewDefault.hpp      | 2107 ----------------
 .../core/src/impl/Kokkos_ViewOffset.hpp       | 1106 --------
 .../core/src/impl/Kokkos_ViewSupport.hpp      |  317 ---
 .../core/src/impl/Kokkos_ViewTileLeft.hpp     |  409 ---
 .../core/src/impl/Kokkos_Volatile_Load.hpp    |  242 --
 lib/kokkos/core/src/impl/Kokkos_hwloc.cpp     |  700 ------
 lib/kokkos/core/src/impl/Kokkos_spinwait.cpp  |   80 -
 lib/kokkos/core/src/impl/Kokkos_spinwait.hpp  |   64 -
 153 files changed, 59714 deletions(-)
 delete mode 100644 lib/kokkos/Makefile.lammps
 delete mode 100644 lib/kokkos/README
 delete mode 100644 lib/kokkos/TPL/cub/block/block_discontinuity.cuh
 delete mode 100644 lib/kokkos/TPL/cub/block/block_exchange.cuh
 delete mode 100644 lib/kokkos/TPL/cub/block/block_histogram.cuh
 delete mode 100644 lib/kokkos/TPL/cub/block/block_load.cuh
 delete mode 100644 lib/kokkos/TPL/cub/block/block_radix_rank.cuh
 delete mode 100644 lib/kokkos/TPL/cub/block/block_radix_sort.cuh
 delete mode 100644 lib/kokkos/TPL/cub/block/block_raking_layout.cuh
 delete mode 100644 lib/kokkos/TPL/cub/block/block_reduce.cuh
 delete mode 100644 lib/kokkos/TPL/cub/block/block_scan.cuh
 delete mode 100644 lib/kokkos/TPL/cub/block/block_store.cuh
 delete mode 100644 lib/kokkos/TPL/cub/block/specializations/block_histogram_atomic.cuh
 delete mode 100644 lib/kokkos/TPL/cub/block/specializations/block_histogram_sort.cuh
 delete mode 100644 lib/kokkos/TPL/cub/block/specializations/block_reduce_raking.cuh
 delete mode 100644 lib/kokkos/TPL/cub/block/specializations/block_reduce_warp_reductions.cuh
 delete mode 100644 lib/kokkos/TPL/cub/block/specializations/block_scan_raking.cuh
 delete mode 100644 lib/kokkos/TPL/cub/block/specializations/block_scan_warp_scans.cuh
 delete mode 100644 lib/kokkos/TPL/cub/cub.cuh
 delete mode 100644 lib/kokkos/TPL/cub/device/block/block_histo_tiles.cuh
 delete mode 100644 lib/kokkos/TPL/cub/device/block/block_partition_tiles.cuh
 delete mode 100644 lib/kokkos/TPL/cub/device/block/block_radix_sort_downsweep_tiles.cuh
 delete mode 100644 lib/kokkos/TPL/cub/device/block/block_radix_sort_upsweep_tiles.cuh
 delete mode 100644 lib/kokkos/TPL/cub/device/block/block_reduce_by_key_tiles.cuh
 delete mode 100644 lib/kokkos/TPL/cub/device/block/block_reduce_tiles.cuh
 delete mode 100644 lib/kokkos/TPL/cub/device/block/block_scan_tiles.cuh
 delete mode 100644 lib/kokkos/TPL/cub/device/block/scan_tiles_types.cuh
 delete mode 100644 lib/kokkos/TPL/cub/device/block/specializations/block_histo_tiles_gatomic.cuh
 delete mode 100644 lib/kokkos/TPL/cub/device/block/specializations/block_histo_tiles_satomic.cuh
 delete mode 100644 lib/kokkos/TPL/cub/device/block/specializations/block_histo_tiles_sort.cuh
 delete mode 100644 lib/kokkos/TPL/cub/device/device_histogram.cuh
 delete mode 100644 lib/kokkos/TPL/cub/device/device_radix_sort.cuh
 delete mode 100644 lib/kokkos/TPL/cub/device/device_reduce.cuh
 delete mode 100644 lib/kokkos/TPL/cub/device/device_reduce_by_key.cuh
 delete mode 100644 lib/kokkos/TPL/cub/device/device_reorder.cuh
 delete mode 100644 lib/kokkos/TPL/cub/device/device_scan.cuh
 delete mode 100644 lib/kokkos/TPL/cub/grid/grid_barrier.cuh
 delete mode 100644 lib/kokkos/TPL/cub/grid/grid_even_share.cuh
 delete mode 100644 lib/kokkos/TPL/cub/grid/grid_mapping.cuh
 delete mode 100644 lib/kokkos/TPL/cub/grid/grid_queue.cuh
 delete mode 100644 lib/kokkos/TPL/cub/host/spinlock.cuh
 delete mode 100644 lib/kokkos/TPL/cub/thread/thread_load.cuh
 delete mode 100644 lib/kokkos/TPL/cub/thread/thread_operators.cuh
 delete mode 100644 lib/kokkos/TPL/cub/thread/thread_reduce.cuh
 delete mode 100644 lib/kokkos/TPL/cub/thread/thread_scan.cuh
 delete mode 100644 lib/kokkos/TPL/cub/thread/thread_store.cuh
 delete mode 100644 lib/kokkos/TPL/cub/util_allocator.cuh
 delete mode 100644 lib/kokkos/TPL/cub/util_arch.cuh
 delete mode 100644 lib/kokkos/TPL/cub/util_debug.cuh
 delete mode 100644 lib/kokkos/TPL/cub/util_device.cuh
 delete mode 100644 lib/kokkos/TPL/cub/util_iterator.cuh
 delete mode 100644 lib/kokkos/TPL/cub/util_macro.cuh
 delete mode 100644 lib/kokkos/TPL/cub/util_namespace.cuh
 delete mode 100644 lib/kokkos/TPL/cub/util_ptx.cuh
 delete mode 100644 lib/kokkos/TPL/cub/util_type.cuh
 delete mode 100644 lib/kokkos/TPL/cub/util_vector.cuh
 delete mode 100644 lib/kokkos/TPL/cub/warp/specializations/warp_reduce_shfl.cuh
 delete mode 100644 lib/kokkos/TPL/cub/warp/specializations/warp_reduce_smem.cuh
 delete mode 100644 lib/kokkos/TPL/cub/warp/specializations/warp_scan_shfl.cuh
 delete mode 100644 lib/kokkos/TPL/cub/warp/specializations/warp_scan_smem.cuh
 delete mode 100644 lib/kokkos/TPL/cub/warp/warp_reduce.cuh
 delete mode 100644 lib/kokkos/TPL/cub/warp/warp_scan.cuh
 delete mode 100644 lib/kokkos/algorithms/src/Kokkos_Random.hpp
 delete mode 100644 lib/kokkos/containers/src/Kokkos_Bitset.hpp
 delete mode 100644 lib/kokkos/containers/src/Kokkos_DualView.hpp
 delete mode 100644 lib/kokkos/containers/src/Kokkos_Functional.hpp
 delete mode 100644 lib/kokkos/containers/src/Kokkos_StaticCrsGraph.hpp
 delete mode 100644 lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp
 delete mode 100644 lib/kokkos/containers/src/Kokkos_Vector.hpp
 delete mode 100644 lib/kokkos/containers/src/impl/Kokkos_Bitset_impl.hpp
 delete mode 100644 lib/kokkos/containers/src/impl/Kokkos_Functional_impl.hpp
 delete mode 100644 lib/kokkos/containers/src/impl/Kokkos_StaticCrsGraph_factory.hpp
 delete mode 100644 lib/kokkos/containers/src/impl/Kokkos_UnorderedMap_impl.cpp
 delete mode 100644 lib/kokkos/containers/src/impl/Kokkos_UnorderedMap_impl.hpp
 delete mode 100644 lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp
 delete mode 100644 lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cu
 delete mode 100644 lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cu
 delete mode 100644 lib/kokkos/core/src/Cuda/Kokkos_Cuda_Internal.hpp
 delete mode 100644 lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp
 delete mode 100644 lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp
 delete mode 100644 lib/kokkos/core/src/Cuda/Kokkos_Cuda_Vectorization.hpp
 delete mode 100644 lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp
 delete mode 100644 lib/kokkos/core/src/Cuda/Kokkos_Cuda_abort.hpp
 delete mode 100644 lib/kokkos/core/src/Kokkos_Atomic.hpp
 delete mode 100644 lib/kokkos/core/src/Kokkos_Core.hpp
 delete mode 100644 lib/kokkos/core/src/Kokkos_CrsArray.hpp
 delete mode 100644 lib/kokkos/core/src/Kokkos_Cuda.hpp
 delete mode 100644 lib/kokkos/core/src/Kokkos_CudaSpace.hpp
 delete mode 100644 lib/kokkos/core/src/Kokkos_CudaTypes.hpp
 delete mode 100644 lib/kokkos/core/src/Kokkos_ExecPolicy.hpp
 delete mode 100644 lib/kokkos/core/src/Kokkos_HostSpace.hpp
 delete mode 100644 lib/kokkos/core/src/Kokkos_Layout.hpp
 delete mode 100644 lib/kokkos/core/src/Kokkos_Macros.hpp
 delete mode 100644 lib/kokkos/core/src/Kokkos_MemoryTraits.hpp
 delete mode 100644 lib/kokkos/core/src/Kokkos_OpenMP.hpp
 delete mode 100644 lib/kokkos/core/src/Kokkos_Pair.hpp
 delete mode 100644 lib/kokkos/core/src/Kokkos_Parallel.hpp
 delete mode 100644 lib/kokkos/core/src/Kokkos_Qthread.hpp
 delete mode 100644 lib/kokkos/core/src/Kokkos_ScratchSpace.hpp
 delete mode 100644 lib/kokkos/core/src/Kokkos_Serial.hpp
 delete mode 100644 lib/kokkos/core/src/Kokkos_TaskPolicy.hpp
 delete mode 100644 lib/kokkos/core/src/Kokkos_Threads.hpp
 delete mode 100644 lib/kokkos/core/src/Kokkos_Vectorization.hpp
 delete mode 100644 lib/kokkos/core/src/Kokkos_View.hpp
 delete mode 100644 lib/kokkos/core/src/Kokkos_hwloc.hpp
 delete mode 100644 lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp
 delete mode 100644 lib/kokkos/core/src/OpenMP/Kokkos_OpenMPexec.cpp
 delete mode 100644 lib/kokkos/core/src/OpenMP/Kokkos_OpenMPexec.hpp
 delete mode 100644 lib/kokkos/core/src/Qthread/Kokkos_QthreadExec.cpp
 delete mode 100644 lib/kokkos/core/src/Qthread/Kokkos_QthreadExec.hpp
 delete mode 100644 lib/kokkos/core/src/Qthread/Kokkos_Qthread_Parallel.hpp
 delete mode 100644 lib/kokkos/core/src/Qthread/Kokkos_Qthread_TaskPolicy.cpp
 delete mode 100644 lib/kokkos/core/src/Qthread/Kokkos_Qthread_TaskPolicy.hpp
 delete mode 100644 lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp
 delete mode 100644 lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp
 delete mode 100644 lib/kokkos/core/src/Threads/Kokkos_ThreadsExec_base.cpp
 delete mode 100644 lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp
 delete mode 100644 lib/kokkos/core/src/impl/Kokkos_AnalyzeShape.hpp
 delete mode 100644 lib/kokkos/core/src/impl/Kokkos_Atomic_Assembly_X86.hpp
 delete mode 100644 lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp
 delete mode 100644 lib/kokkos/core/src/impl/Kokkos_Atomic_Exchange.hpp
 delete mode 100644 lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp
 delete mode 100644 lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_And.hpp
 delete mode 100644 lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Or.hpp
 delete mode 100644 lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp
 delete mode 100644 lib/kokkos/core/src/impl/Kokkos_Atomic_View.hpp
 delete mode 100644 lib/kokkos/core/src/impl/Kokkos_Compiler_Macros.hpp
 delete mode 100644 lib/kokkos/core/src/impl/Kokkos_Core.cpp
 delete mode 100644 lib/kokkos/core/src/impl/Kokkos_CrsArray_factory.hpp
 delete mode 100644 lib/kokkos/core/src/impl/Kokkos_Error.cpp
 delete mode 100644 lib/kokkos/core/src/impl/Kokkos_Error.hpp
 delete mode 100644 lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp
 delete mode 100644 lib/kokkos/core/src/impl/Kokkos_MemoryTracking.cpp
 delete mode 100644 lib/kokkos/core/src/impl/Kokkos_MemoryTracking.hpp
 delete mode 100644 lib/kokkos/core/src/impl/Kokkos_Memory_Fence.hpp
 delete mode 100644 lib/kokkos/core/src/impl/Kokkos_PhysicalLayout.hpp
 delete mode 100644 lib/kokkos/core/src/impl/Kokkos_Serial.cpp
 delete mode 100644 lib/kokkos/core/src/impl/Kokkos_Serial_TaskPolicy.cpp
 delete mode 100644 lib/kokkos/core/src/impl/Kokkos_Serial_TaskPolicy.hpp
 delete mode 100644 lib/kokkos/core/src/impl/Kokkos_Shape.cpp
 delete mode 100644 lib/kokkos/core/src/impl/Kokkos_Shape.hpp
 delete mode 100644 lib/kokkos/core/src/impl/Kokkos_StaticAssert.hpp
 delete mode 100644 lib/kokkos/core/src/impl/Kokkos_Tags.hpp
 delete mode 100644 lib/kokkos/core/src/impl/Kokkos_Timer.hpp
 delete mode 100644 lib/kokkos/core/src/impl/Kokkos_Traits.hpp
 delete mode 100644 lib/kokkos/core/src/impl/Kokkos_ViewDefault.hpp
 delete mode 100644 lib/kokkos/core/src/impl/Kokkos_ViewOffset.hpp
 delete mode 100644 lib/kokkos/core/src/impl/Kokkos_ViewSupport.hpp
 delete mode 100644 lib/kokkos/core/src/impl/Kokkos_ViewTileLeft.hpp
 delete mode 100644 lib/kokkos/core/src/impl/Kokkos_Volatile_Load.hpp
 delete mode 100644 lib/kokkos/core/src/impl/Kokkos_hwloc.cpp
 delete mode 100644 lib/kokkos/core/src/impl/Kokkos_spinwait.cpp
 delete mode 100644 lib/kokkos/core/src/impl/Kokkos_spinwait.hpp

diff --git a/lib/kokkos/Makefile.lammps b/lib/kokkos/Makefile.lammps
deleted file mode 100644
index dd7f4539d9..0000000000
--- a/lib/kokkos/Makefile.lammps
+++ /dev/null
@@ -1,192 +0,0 @@
-# This Makefile is intended to be included in an application Makefile
-# It will append the OBJ variable with objects needed for building with Kokkos
-# It also will produce a KOKKOS_INC and a KOKKOS_LINK variable which must be 
-#   appended to the compile and link flags in the application Makefile
-
-# Note that you cannot compile and link at the same time!
-# If you want to include dependencies (i.e. trigger a rebuild 
-#   of the application object files when Kokkos files change,
-#   you can include KOKKOS_HEADERS in your dependency list)
-
-# This potion of the Makefile defines defaults for sevearl variables
-# they can be overridden on the make commandline
-# or in the application Makefile prior to including this Makefile
-
-# Directory path to the Kokkos source directory
-# this could be the kokkos directory in the Trilinos git repository
-
-KOKKOS_PATH ?= ../../lib/kokkos
-
-# Directory paths to libraries potentially used by Kokkos
-# if the corresponding options are chosen
-
-CUDA_PATH ?= /usr/local/cuda
-HWLOC_PATH ?= /usr/local/hwloc/default
-
-# Device options: enable Pthreads, OpenMP and/or CUDA device
-# if none is enabled the Serial device will be used
-
-PTHREADS ?= yes
-OMP ?= yes
-CUDA ?= no
-
-# Build for Debug mode: add debug flags and enable boundschecks within Kokkos
-
-DEBUG ?= no
-
-# Code generation options:
-# use AVX instruction set
-# build for Xeon Phi (MIC)
-# use reduced precision math (sets compiler flags like --fast_math) 
-
-AVX ?= no
-MIC ?= no
-RED_PREC ?=no
-
-# Optional Libraries:
-# use hwloc for thread affinity
-# use librt for timers 
-
-HWLOC ?= no
-LIBRT ?= no
-
-# CUDA specific options:
-# use UVM (requires CUDA 6+)
-# use LDG loads instead of texture fetches
-# compile for relocatable device code (function pointers) 
-
-CUDA_UVM ?= no
-CUDA_LDG ?= no
-CUDA_RELOC ?= no 
-
-# Settings for replacing generic linear algebra kernels of Kokkos
-# with vendor libraries
-
-CUSPARSE ?= no
-CUBLAS ?= no
-
-# Typically nothing should be changed after this point
-
-KOKKOS_INC = -I$(KOKKOS_PATH)/core/src -I$(KOKKOS_PATH)/containers/src -I$(KOKKOS_PATH)/algorithms/src -I$(KOKKOS_PATH)/linalg/src -I../ -DKOKKOS_DONT_INCLUDE_CORE_CONFIG_H 
-
-KOKKOS_HEADERS = $(wildcard $(KOKKOS_PATH)/core/src/*.hpp)
-KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/core/src/impl/*.hpp)
-KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/containers/src/*.hpp)
-KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/containers/src/impl/*.hpp)
-KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/linalg/src/*.hpp)
-
-SRC_KOKKOS = $(wildcard $(KOKKOS_PATH)/core/src/impl/*.cpp)
-SRC_KOKKOS += $(wildcard $(KOKKOS_PATH)/containers/src/impl/*.cpp)
-KOKKOS_LIB = libkokkoscore.a
-
-ifeq ($(CUDA), yes)
-KOKKOS_INC += -x cu -DKOKKOS_HAVE_CUDA  
-SRC_KOKKOS += $(wildcard $(KOKKOS_PATH)/core/src/Cuda/*.cpp)
-SRC_KOKKOS += $(wildcard $(KOKKOS_PATH)/core/src/Cuda/*.cu)
-KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/core/src/Cuda/*.hpp)
-KOKKOS_LINK += -L$(CUDA_PATH)/lib64 -lcudart -lcuda 
-ifeq ($(CUDA_UVM), yes)
-KOKKOS_INC += -DKOKKOS_USE_CUDA_UVM
-endif
-endif
-
-ifeq ($(CUSPARSE), yes)
-KOKKOS_INC += -DKOKKOS_USE_CUSPARSE
-KOKKOS_LIB += -lcusparse
-endif
-
-ifeq ($(CUBLAS), yes)
-KOKKOS_INC += -DKOKKOS_USE_CUBLAS
-KOKKOS_LIB += -lcublas
-endif
-
-ifeq ($(MIC), yes)
-KOKKOS_INC += -mmic
-KOKKOS_LINK += -mmic
-AVX = no
-endif
-
-ifeq ($(AVX), yes)
-ifeq ($(CUDA), yes) 
-KOKKOS_INC += -Xcompiler -mavx
-else
-KOKKOS_INC += -mavx
-endif
-KOKKOS_LINK += -mavx
-endif
-
-ifeq ($(PTHREADS),yes)
-KOKKOS_INC += -DKOKKOS_HAVE_PTHREAD
-KOKKOS_LIB += -lpthread
-SRC_KOKKOS += $(wildcard $(KOKKOS_PATH)/core/src/Threads/*.cpp)
-KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/core/src/Threads/*.hpp)
-endif
-
-ifeq ($(OMP),yes)
-KOKKOS_INC += -DKOKKOS_HAVE_OPENMP 
-SRC_KOKKOS += $(wildcard $(KOKKOS_PATH)/core/src/OpenMP/*.cpp)
-KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/core/src/OpenMP/*.hpp)
-ifeq ($(CUDA), yes) 
-KOKKOS_INC += -Xcompiler -fopenmp
-else
-KOKKOS_INC += -fopenmp
-endif
-ifeq ($(CUDA), yes) 
-KOKKOS_LINK += -Xcompiler -fopenmp
-else
-KOKKOS_LINK += -fopenmp
-endif
-endif
-
-ifeq ($(HWLOC),yes)
-KOKKOS_INC += -DKOKKOS_HAVE_HWLOC -I$(HWLOC_PATH)/include
-KOKKOS_LINK += -L$(HWLOC_PATH)/lib -lhwloc
-endif
-
-ifeq ($(RED_PREC), yes)
-KOKKOS_INC += --use_fast_math
-endif
-
-ifeq ($(DEBUG), yes)
-ifeq ($(CUDA), yes)
-KOKKOS_INC += -G
-endif
-KOKKOS_INC += -g -DKOKKOS_EXPRESSION_CHECK -DENABLE_TRACEBACK
-KOKKOS_LINK += -g -ldl
-endif
-
-ifeq ($(LIBRT),yes)
-KOKKOS_INC += -DKOKKOS_USE_LIBRT -DPREC_TIMER
-KOKKOS_LIB += -lrt
-endif
-
-ifeq ($(CUDA_LDG), yes)
-KOKKOS_INC += -DKOKKOS_USE_LDG_INTRINSIC
-endif
-
-ifeq ($(CUDA), yes)
-ifeq ($(CUDA_RELOC), yes)
-KOKKOS_INC += -DKOKKOS_CUDA_USE_RELOCATABLE_DEVICE_CODE --relocatable-device-code=true
-KOKKOS_LINK += --relocatable-device-code=true
-endif
-endif
-
-ifeq ($(CXX11), yes)
-KOKKOS_INC += --std=c++11 -DKOKKOS_HAVE_CXX11
-endif
-
-OBJ_KOKKOS_TMP = $(SRC_KOKKOS:.cpp=.o)
-OBJ_KOKKOS = $(OBJ_KOKKOS_TMP:.cu=.o)
-OBJ_KOKKOS_LINK = $(notdir $(OBJ_KOKKOS))
-
-override OBJ += kokkos_depend.o
-
-libkokkoscore.a: $(OBJ_KOKKOS)
-	ar cr libkokkoscore.a $(OBJ_KOKKOS_LINK)	
-
-kokkos_depend.o: libkokkoscore.a
-	touch kokkos_depend.cpp
-	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c kokkos_depend.cpp
- 	
-
-KOKKOS_LINK += -L./ $(KOKKOS_LIB)
diff --git a/lib/kokkos/README b/lib/kokkos/README
deleted file mode 100644
index 59f5685bab..0000000000
--- a/lib/kokkos/README
+++ /dev/null
@@ -1,44 +0,0 @@
-Kokkos library
-
-Carter Edwards, Christian Trott, Daniel Sunderland
-Sandia National Labs
-
-29 May 2014
-http://trilinos.sandia.gov/packages/kokkos/
-
--------------------------
-
-This directory has source files from the Kokkos library that LAMMPS
-uses when building with its KOKKOS package.  The package contains
-versions of pair, fix, and atom styles written with Kokkos data
-structures and calls to the Kokkos library that should run efficiently
-on various kinds of accelerated nodes, including GPU and many-core
-chips.
-
-Kokkos is a C++ library that provides two key abstractions for an
-application like LAMMPS.  First, it allows a single implementation of
-an application kernel (e.g. a pair style) to run efficiently on
-different kinds of hardware (GPU, Intel Phi, many-core chip).
-
-Second, it provides data abstractions to adjust (at compile time) the
-memory layout of basic data structures like 2d and 3d arrays and allow
-the transparent utilization of special hardware load and store units.
-Such data structures are used in LAMMPS to store atom coordinates or
-forces or neighbor lists.  The layout is chosen to optimize
-performance on different platforms.  Again this operation is hidden
-from the developer, and does not affect how the single implementation
-of the kernel is coded.
-
-To build LAMMPS with Kokkos, you should not need to make any changes
-to files in this directory.  You can overrided defaults that are set
-in Makefile.lammps when building LAMMPS, by defining variables as part
-of the make command.  Details of the build process with Kokkos are
-explained in Section 2.3 of doc/Section_start.html. and in Section 5.9
-of doc/Section_accelerate.html.
-
-The one exception is that when using Kokkos with NVIDIA GPUs, the
-CUDA_PATH setting in Makefile.lammps needs to point to the
-installation of the Cuda software on your machine.  The normal default
-location is /usr/local/cuda.  If this is not correct, you need to edit
-Makefile.lammps.
-
diff --git a/lib/kokkos/TPL/cub/block/block_discontinuity.cuh b/lib/kokkos/TPL/cub/block/block_discontinuity.cuh
deleted file mode 100644
index 76af003e58..0000000000
--- a/lib/kokkos/TPL/cub/block/block_discontinuity.cuh
+++ /dev/null
@@ -1,587 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * The cub::BlockDiscontinuity class provides [<em>collective</em>](index.html#sec0) methods for flagging discontinuities within an ordered set of items partitioned across a CUDA thread block.
- */
-
-#pragma once
-
-#include "../util_type.cuh"
-#include "../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-/**
- * \brief The BlockDiscontinuity class provides [<em>collective</em>](index.html#sec0) methods for flagging discontinuities within an ordered set of items partitioned across a CUDA thread block. ![](discont_logo.png)
- * \ingroup BlockModule
- *
- * \par Overview
- * A set of "head flags" (or "tail flags") is often used to indicate corresponding items
- * that differ from their predecessors (or successors).  For example, head flags are convenient
- * for demarcating disjoint data segments as part of a segmented scan or reduction.
- *
- * \tparam T                    The data type to be flagged.
- * \tparam BLOCK_THREADS        The thread block size in threads.
- *
- * \par A Simple Example
- * \blockcollective{BlockDiscontinuity}
- * \par
- * The code snippet below illustrates the head flagging of 512 integer items that
- * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
- * where each thread owns 4 consecutive items.
- * \par
- * \code
- * #include <cub/cub.cuh>
- *
- * __global__ void ExampleKernel(...)
- * {
- *     // Specialize BlockDiscontinuity for 128 threads on type int
- *     typedef cub::BlockDiscontinuity<int, 128> BlockDiscontinuity;
- *
- *     // Allocate shared memory for BlockDiscontinuity
- *     __shared__ typename BlockDiscontinuity::TempStorage temp_storage;
- *
- *     // Obtain a segment of consecutive items that are blocked across threads
- *     int thread_data[4];
- *     ...
- *
- *     // Collectively compute head flags for discontinuities in the segment
- *     int head_flags[4];
- *     BlockDiscontinuity(temp_storage).FlagHeads(head_flags, thread_data, cub::Inequality());
- *
- * \endcode
- * \par
- * Suppose the set of input \p thread_data across the block of threads is
- * <tt>{ [0,0,1,1], [1,1,1,1], [2,3,3,3], [3,4,4,4], ... }</tt>.
- * The corresponding output \p head_flags in those threads will be
- * <tt>{ [1,0,1,0], [0,0,0,0], [1,1,0,0], [0,1,0,0], ... }</tt>.
- *
- * \par Performance Considerations
- * - Zero bank conflicts for most types.
- *
- */
-template <
-    typename    T,
-    int         BLOCK_THREADS>
-class BlockDiscontinuity
-{
-private:
-
-    /******************************************************************************
-     * Type definitions
-     ******************************************************************************/
-
-    /// Shared memory storage layout type (last element from each thread's input)
-    typedef T _TempStorage[BLOCK_THREADS];
-
-
-    /******************************************************************************
-     * Utility methods
-     ******************************************************************************/
-
-    /// Internal storage allocator
-    __device__ __forceinline__ _TempStorage& PrivateStorage()
-    {
-        __shared__ _TempStorage private_storage;
-        return private_storage;
-    }
-
-
-    /// Specialization for when FlagOp has third index param
-    template <typename FlagOp, bool HAS_PARAM = BinaryOpHasIdxParam<T, FlagOp>::HAS_PARAM>
-    struct ApplyOp
-    {
-        // Apply flag operator
-        static __device__ __forceinline__ bool Flag(FlagOp flag_op, const T &a, const T &b, int idx)
-        {
-            return flag_op(a, b, idx);
-        }
-    };
-
-    /// Specialization for when FlagOp does not have a third index param
-    template <typename FlagOp>
-    struct ApplyOp<FlagOp, false>
-    {
-        // Apply flag operator
-        static __device__ __forceinline__ bool Flag(FlagOp flag_op, const T &a, const T &b, int idx)
-        {
-            return flag_op(a, b);
-        }
-    };
-
-
-    /******************************************************************************
-     * Thread fields
-     ******************************************************************************/
-
-    /// Shared storage reference
-    _TempStorage &temp_storage;
-
-    /// Linear thread-id
-    int linear_tid;
-
-
-public:
-
-    /// \smemstorage{BlockDiscontinuity}
-    struct TempStorage : Uninitialized<_TempStorage> {};
-
-
-    /******************************************************************//**
-     * \name Collective constructors
-     *********************************************************************/
-    //@{
-
-    /**
-     * \brief Collective constructor for 1D thread blocks using a private static allocation of shared memory as temporary storage.  Threads are identified using <tt>threadIdx.x</tt>.
-     */
-    __device__ __forceinline__ BlockDiscontinuity()
-    :
-        temp_storage(PrivateStorage()),
-        linear_tid(threadIdx.x)
-    {}
-
-
-    /**
-     * \brief Collective constructor for 1D thread blocks using the specified memory allocation as temporary storage.  Threads are identified using <tt>threadIdx.x</tt>.
-     */
-    __device__ __forceinline__ BlockDiscontinuity(
-        TempStorage &temp_storage)  ///< [in] Reference to memory allocation having layout type TempStorage
-    :
-        temp_storage(temp_storage.Alias()),
-        linear_tid(threadIdx.x)
-    {}
-
-
-    /**
-     * \brief Collective constructor using a private static allocation of shared memory as temporary storage.  Each thread is identified using the supplied linear thread identifier
-     */
-    __device__ __forceinline__ BlockDiscontinuity(
-        int linear_tid)             ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
-    :
-        temp_storage(PrivateStorage()),
-        linear_tid(linear_tid)
-    {}
-
-
-    /**
-     * \brief Collective constructor using the specified memory allocation as temporary storage.  Each thread is identified using the supplied linear thread identifier.
-     */
-    __device__ __forceinline__ BlockDiscontinuity(
-        TempStorage &temp_storage,  ///< [in] Reference to memory allocation having layout type TempStorage
-        int linear_tid)             ///< [in] <b>[optional]</b> A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
-    :
-        temp_storage(temp_storage.Alias()),
-        linear_tid(linear_tid)
-    {}
-
-
-
-    //@}  end member group
-    /******************************************************************//**
-     * \name Head flag operations
-     *********************************************************************/
-    //@{
-
-
-    /**
-     * \brief Sets head flags indicating discontinuities between items partitioned across the thread block, for which the first item has no reference and is always flagged.
-     *
-     * The flag <tt>head_flags<sub><em>i</em></sub></tt> is set for item
-     * <tt>input<sub><em>i</em></sub></tt> when
-     * <tt>flag_op(</tt><em>previous-item</em><tt>, input<sub><em>i</em></sub>)</tt>
-     * returns \p true (where <em>previous-item</em> is either the preceding item
-     * in the same thread or the last item in the previous thread).
-     * Furthermore, <tt>head_flags<sub><em>i</em></sub></tt> is always set for
-     * <tt>input><sub>0</sub></tt> in <em>thread</em><sub>0</sub>.
-     *
-     * \blocked
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates the head-flagging of 512 integer items that
-     * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
-     * where each thread owns 4 consecutive items.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize BlockDiscontinuity for 128 threads on type int
-     *     typedef cub::BlockDiscontinuity<int, 128> BlockDiscontinuity;
-     *
-     *     // Allocate shared memory for BlockDiscontinuity
-     *     __shared__ typename BlockDiscontinuity::TempStorage temp_storage;
-     *
-     *     // Obtain a segment of consecutive items that are blocked across threads
-     *     int thread_data[4];
-     *     ...
-     *
-     *     // Collectively compute head flags for discontinuities in the segment
-     *     int head_flags[4];
-     *     BlockDiscontinuity(temp_storage).FlagHeads(head_flags, thread_data, cub::Inequality());
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_data across the block of threads is
-     * <tt>{ [0,0,1,1], [1,1,1,1], [2,3,3,3], [3,4,4,4], ... }</tt>.
-     * The corresponding output \p head_flags in those threads will be
-     * <tt>{ [1,0,1,0], [0,0,0,0], [1,1,0,0], [0,1,0,0], ... }</tt>.
-     *
-     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
-     * \tparam FlagT                <b>[inferred]</b> The flag type (must be an integer type)
-     * \tparam FlagOp               <b>[inferred]</b> Binary predicate functor type having member <tt>T operator()(const T &a, const T &b)</tt> or member <tt>T operator()(const T &a, const T &b, unsigned int b_index)</tt>, and returning \p true if a discontinuity exists between \p a and \p b, otherwise \p false.  \p b_index is the rank of b in the aggregate tile of data.
-     */
-    template <
-        int             ITEMS_PER_THREAD,
-        typename        FlagT,
-        typename        FlagOp>
-    __device__ __forceinline__ void FlagHeads(
-        FlagT           (&head_flags)[ITEMS_PER_THREAD],    ///< [out] Calling thread's discontinuity head_flags
-        T               (&input)[ITEMS_PER_THREAD],         ///< [in] Calling thread's input items
-        FlagOp          flag_op)                            ///< [in] Binary boolean flag predicate
-    {
-        // Share last item
-        temp_storage[linear_tid] = input[ITEMS_PER_THREAD - 1];
-
-        __syncthreads();
-
-        // Set flag for first item
-        head_flags[0] = (linear_tid == 0) ?
-            1 :                                 // First thread
-            ApplyOp<FlagOp>::Flag(
-                flag_op,
-                temp_storage[linear_tid - 1],
-                input[0],
-                linear_tid * ITEMS_PER_THREAD);
-
-        // Set head_flags for remaining items
-        #pragma unroll
-        for (int ITEM = 1; ITEM < ITEMS_PER_THREAD; ITEM++)
-        {
-            head_flags[ITEM] = ApplyOp<FlagOp>::Flag(
-                flag_op,
-                input[ITEM - 1],
-                input[ITEM],
-                (linear_tid * ITEMS_PER_THREAD) + ITEM);
-        }
-    }
-
-
-    /**
-     * \brief Sets head flags indicating discontinuities between items partitioned across the thread block.
-     *
-     * The flag <tt>head_flags<sub><em>i</em></sub></tt> is set for item
-     * <tt>input<sub><em>i</em></sub></tt> when
-     * <tt>flag_op(</tt><em>previous-item</em><tt>, input<sub><em>i</em></sub>)</tt>
-     * returns \p true (where <em>previous-item</em> is either the preceding item
-     * in the same thread or the last item in the previous thread).
-     * For <em>thread</em><sub>0</sub>, item <tt>input<sub>0</sub></tt> is compared
-     * against \p tile_predecessor_item.
-     *
-     * \blocked
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates the head-flagging of 512 integer items that
-     * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
-     * where each thread owns 4 consecutive items.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize BlockDiscontinuity for 128 threads on type int
-     *     typedef cub::BlockDiscontinuity<int, 128> BlockDiscontinuity;
-     *
-     *     // Allocate shared memory for BlockDiscontinuity
-     *     __shared__ typename BlockDiscontinuity::TempStorage temp_storage;
-     *
-     *     // Obtain a segment of consecutive items that are blocked across threads
-     *     int thread_data[4];
-     *     ...
-     *
-     *     // Have thread0 obtain the predecessor item for the entire tile
-     *     int tile_predecessor_item;
-     *     if (threadIdx.x == 0) tile_predecessor_item == ...
-     *
-     *     // Collectively compute head flags for discontinuities in the segment
-     *     int head_flags[4];
-     *     BlockDiscontinuity(temp_storage).FlagHeads(
-     *         head_flags, thread_data, cub::Inequality(), tile_predecessor_item);
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_data across the block of threads is
-     * <tt>{ [0,0,1,1], [1,1,1,1], [2,3,3,3], [3,4,4,4], ... }</tt>,
-     * and that \p tile_predecessor_item is \p 0.  The corresponding output \p head_flags in those threads will be
-     * <tt>{ [0,0,1,0], [0,0,0,0], [1,1,0,0], [0,1,0,0], ... }</tt>.
-     *
-     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
-     * \tparam FlagT                <b>[inferred]</b> The flag type (must be an integer type)
-     * \tparam FlagOp               <b>[inferred]</b> Binary predicate functor type having member <tt>T operator()(const T &a, const T &b)</tt> or member <tt>T operator()(const T &a, const T &b, unsigned int b_index)</tt>, and returning \p true if a discontinuity exists between \p a and \p b, otherwise \p false.  \p b_index is the rank of b in the aggregate tile of data.
-     */
-    template <
-        int             ITEMS_PER_THREAD,
-        typename        FlagT,
-        typename        FlagOp>
-    __device__ __forceinline__ void FlagHeads(
-        FlagT           (&head_flags)[ITEMS_PER_THREAD],    ///< [out] Calling thread's discontinuity head_flags
-        T               (&input)[ITEMS_PER_THREAD],         ///< [in] Calling thread's input items
-        FlagOp          flag_op,                            ///< [in] Binary boolean flag predicate
-        T               tile_predecessor_item)                   ///< [in] <b>[<em>thread</em><sub>0</sub> only]</b> Item with which to compare the first tile item (<tt>input<sub>0</sub></tt> from <em>thread</em><sub>0</sub>).
-    {
-        // Share last item
-        temp_storage[linear_tid] = input[ITEMS_PER_THREAD - 1];
-
-        __syncthreads();
-
-        // Set flag for first item
-        int predecessor = (linear_tid == 0) ?
-            tile_predecessor_item :              // First thread
-            temp_storage[linear_tid - 1];
-
-        head_flags[0] = ApplyOp<FlagOp>::Flag(
-            flag_op,
-            predecessor,
-            input[0],
-            linear_tid * ITEMS_PER_THREAD);
-
-        // Set flag for remaining items
-        #pragma unroll
-        for (int ITEM = 1; ITEM < ITEMS_PER_THREAD; ITEM++)
-        {
-            head_flags[ITEM] = ApplyOp<FlagOp>::Flag(
-                flag_op,
-                input[ITEM - 1],
-                input[ITEM],
-                (linear_tid * ITEMS_PER_THREAD) + ITEM);
-        }
-    }
-
-
-    //@}  end member group
-    /******************************************************************//**
-     * \name Tail flag operations
-     *********************************************************************/
-    //@{
-
-
-    /**
-     * \brief Sets tail flags indicating discontinuities between items partitioned across the thread block, for which the last item has no reference and is always flagged.
-     *
-     * The flag <tt>tail_flags<sub><em>i</em></sub></tt> is set for item
-     * <tt>input<sub><em>i</em></sub></tt> when
-     * <tt>flag_op(input<sub><em>i</em></sub>, </tt><em>next-item</em><tt>)</tt>
-     * returns \p true (where <em>next-item</em> is either the next item
-     * in the same thread or the first item in the next thread).
-     * Furthermore, <tt>tail_flags<sub>ITEMS_PER_THREAD-1</sub></tt> is always
-     * set for <em>thread</em><sub><tt>BLOCK_THREADS</tt>-1</sub>.
-     *
-     * \blocked
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates the tail-flagging of 512 integer items that
-     * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
-     * where each thread owns 4 consecutive items.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize BlockDiscontinuity for 128 threads on type int
-     *     typedef cub::BlockDiscontinuity<int, 128> BlockDiscontinuity;
-     *
-     *     // Allocate shared memory for BlockDiscontinuity
-     *     __shared__ typename BlockDiscontinuity::TempStorage temp_storage;
-     *
-     *     // Obtain a segment of consecutive items that are blocked across threads
-     *     int thread_data[4];
-     *     ...
-     *
-     *     // Collectively compute tail flags for discontinuities in the segment
-     *     int tail_flags[4];
-     *     BlockDiscontinuity(temp_storage).FlagTails(tail_flags, thread_data, cub::Inequality());
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_data across the block of threads is
-     * <tt>{ [0,0,1,1], [1,1,1,1], [2,3,3,3], ..., [124,125,125,125] }</tt>.
-     * The corresponding output \p tail_flags in those threads will be
-     * <tt>{ [0,1,0,0], [0,0,0,1], [1,0,0,...], ..., [1,0,0,1] }</tt>.
-     *
-     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
-     * \tparam FlagT                <b>[inferred]</b> The flag type (must be an integer type)
-     * \tparam FlagOp               <b>[inferred]</b> Binary predicate functor type having member <tt>T operator()(const T &a, const T &b)</tt> or member <tt>T operator()(const T &a, const T &b, unsigned int b_index)</tt>, and returning \p true if a discontinuity exists between \p a and \p b, otherwise \p false.  \p b_index is the rank of b in the aggregate tile of data.
-     */
-    template <
-        int             ITEMS_PER_THREAD,
-        typename        FlagT,
-        typename        FlagOp>
-    __device__ __forceinline__ void FlagTails(
-        FlagT           (&tail_flags)[ITEMS_PER_THREAD],    ///< [out] Calling thread's discontinuity tail_flags
-        T               (&input)[ITEMS_PER_THREAD],         ///< [in] Calling thread's input items
-        FlagOp          flag_op)                            ///< [in] Binary boolean flag predicate
-    {
-        // Share first item
-        temp_storage[linear_tid] = input[0];
-
-        __syncthreads();
-
-        // Set flag for last item
-        tail_flags[ITEMS_PER_THREAD - 1] = (linear_tid == BLOCK_THREADS - 1) ?
-            1 :                             // Last thread
-            ApplyOp<FlagOp>::Flag(
-                flag_op,
-                input[ITEMS_PER_THREAD - 1],
-                temp_storage[linear_tid + 1],
-                (linear_tid * ITEMS_PER_THREAD) + (ITEMS_PER_THREAD - 1));
-
-        // Set flags for remaining items
-        #pragma unroll
-        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD - 1; ITEM++)
-        {
-            tail_flags[ITEM] = ApplyOp<FlagOp>::Flag(
-                flag_op,
-                input[ITEM],
-                input[ITEM + 1],
-                (linear_tid * ITEMS_PER_THREAD) + ITEM);
-        }
-    }
-
-
-    /**
-     * \brief Sets tail flags indicating discontinuities between items partitioned across the thread block.
-     *
-     * The flag <tt>tail_flags<sub><em>i</em></sub></tt> is set for item
-     * <tt>input<sub><em>i</em></sub></tt> when
-     * <tt>flag_op(input<sub><em>i</em></sub>, </tt><em>next-item</em><tt>)</tt>
-     * returns \p true (where <em>next-item</em> is either the next item
-     * in the same thread or the first item in the next thread).
-     * For <em>thread</em><sub><em>BLOCK_THREADS</em>-1</sub>, item
-     * <tt>input</tt><sub><em>ITEMS_PER_THREAD</em>-1</sub> is compared
-     * against \p tile_predecessor_item.
-     *
-     * \blocked
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates the tail-flagging of 512 integer items that
-     * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
-     * where each thread owns 4 consecutive items.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize BlockDiscontinuity for 128 threads on type int
-     *     typedef cub::BlockDiscontinuity<int, 128> BlockDiscontinuity;
-     *
-     *     // Allocate shared memory for BlockDiscontinuity
-     *     __shared__ typename BlockDiscontinuity::TempStorage temp_storage;
-     *
-     *     // Obtain a segment of consecutive items that are blocked across threads
-     *     int thread_data[4];
-     *     ...
-     *
-     *     // Have thread127 obtain the successor item for the entire tile
-     *     int tile_successor_item;
-     *     if (threadIdx.x == 127) tile_successor_item == ...
-     *
-     *     // Collectively compute tail flags for discontinuities in the segment
-     *     int tail_flags[4];
-     *     BlockDiscontinuity(temp_storage).FlagTails(
-     *         tail_flags, thread_data, cub::Inequality(), tile_successor_item);
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_data across the block of threads is
-     * <tt>{ [0,0,1,1], [1,1,1,1], [2,3,3,3], ..., [124,125,125,125] }</tt>
-     * and that \p tile_successor_item is \p 125.  The corresponding output \p tail_flags in those threads will be
-     * <tt>{ [0,1,0,0], [0,0,0,1], [1,0,0,...], ..., [1,0,0,0] }</tt>.
-     *
-     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
-     * \tparam FlagT                <b>[inferred]</b> The flag type (must be an integer type)
-     * \tparam FlagOp               <b>[inferred]</b> Binary predicate functor type having member <tt>T operator()(const T &a, const T &b)</tt> or member <tt>T operator()(const T &a, const T &b, unsigned int b_index)</tt>, and returning \p true if a discontinuity exists between \p a and \p b, otherwise \p false.  \p b_index is the rank of b in the aggregate tile of data.
-     */
-    template <
-        int             ITEMS_PER_THREAD,
-        typename        FlagT,
-        typename        FlagOp>
-    __device__ __forceinline__ void FlagTails(
-        FlagT           (&tail_flags)[ITEMS_PER_THREAD],    ///< [out] Calling thread's discontinuity tail_flags
-        T               (&input)[ITEMS_PER_THREAD],         ///< [in] Calling thread's input items
-        FlagOp          flag_op,                            ///< [in] Binary boolean flag predicate
-        T               tile_successor_item)                   ///< [in] <b>[<em>thread</em><sub><tt>BLOCK_THREADS</tt>-1</sub> only]</b> Item with which to compare the last tile item (<tt>input</tt><sub><em>ITEMS_PER_THREAD</em>-1</sub> from <em>thread</em><sub><em>BLOCK_THREADS</em>-1</sub>).
-    {
-        // Share first item
-        temp_storage[linear_tid] = input[0];
-
-        __syncthreads();
-
-        // Set flag for last item
-        int successor_item = (linear_tid == BLOCK_THREADS - 1) ?
-            tile_successor_item :              // Last thread
-            temp_storage[linear_tid + 1];
-
-        tail_flags[ITEMS_PER_THREAD - 1] = ApplyOp<FlagOp>::Flag(
-            flag_op,
-            input[ITEMS_PER_THREAD - 1],
-            successor_item,
-            (linear_tid * ITEMS_PER_THREAD) + (ITEMS_PER_THREAD - 1));
-
-        // Set flags for remaining items
-        #pragma unroll
-        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD - 1; ITEM++)
-        {
-            tail_flags[ITEM] = ApplyOp<FlagOp>::Flag(
-                flag_op,
-                input[ITEM],
-                input[ITEM + 1],
-                (linear_tid * ITEMS_PER_THREAD) + ITEM);
-        }
-    }
-
-    //@}  end member group
-
-};
-
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/block/block_exchange.cuh b/lib/kokkos/TPL/cub/block/block_exchange.cuh
deleted file mode 100644
index b7b95343b5..0000000000
--- a/lib/kokkos/TPL/cub/block/block_exchange.cuh
+++ /dev/null
@@ -1,918 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * The cub::BlockExchange class provides [<em>collective</em>](index.html#sec0) methods for rearranging data partitioned across a CUDA thread block.
- */
-
-#pragma once
-
-#include "../util_arch.cuh"
-#include "../util_macro.cuh"
-#include "../util_type.cuh"
-#include "../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-/**
- * \brief The BlockExchange class provides [<em>collective</em>](index.html#sec0) methods for rearranging data partitioned across a CUDA thread block. ![](transpose_logo.png)
- * \ingroup BlockModule
- *
- * \par Overview
- * It is commonplace for blocks of threads to rearrange data items between
- * threads.  For example, the global memory subsystem prefers access patterns
- * where data items are "striped" across threads (where consecutive threads access consecutive items),
- * yet most block-wide operations prefer a "blocked" partitioning of items across threads
- * (where consecutive items belong to a single thread).
- *
- * \par
- * BlockExchange supports the following types of data exchanges:
- * - Transposing between [<em>blocked</em>](index.html#sec5sec4) and [<em>striped</em>](index.html#sec5sec4) arrangements
- * - Transposing between [<em>blocked</em>](index.html#sec5sec4) and [<em>warp-striped</em>](index.html#sec5sec4) arrangements
- * - Scattering ranked items to a [<em>blocked arrangement</em>](index.html#sec5sec4)
- * - Scattering ranked items to a [<em>striped arrangement</em>](index.html#sec5sec4)
- *
- * \tparam T                    The data type to be exchanged.
- * \tparam BLOCK_THREADS        The thread block size in threads.
- * \tparam ITEMS_PER_THREAD     The number of items partitioned onto each thread.
- * \tparam WARP_TIME_SLICING    <b>[optional]</b> When \p true, only use enough shared memory for a single warp's worth of tile data, time-slicing the block-wide exchange over multiple synchronized rounds.  Yields a smaller memory footprint at the expense of decreased parallelism.  (Default: false)
- *
- * \par A Simple Example
- * \blockcollective{BlockExchange}
- * \par
- * The code snippet below illustrates the conversion from a "blocked" to a "striped" arrangement
- * of 512 integer items partitioned across 128 threads where each thread owns 4 items.
- * \par
- * \code
- * #include <cub/cub.cuh>
- *
- * __global__ void ExampleKernel(int *d_data, ...)
- * {
- *     // Specialize BlockExchange for 128 threads owning 4 integer items each
- *     typedef cub::BlockExchange<int, 128, 4> BlockExchange;
- *
- *     // Allocate shared memory for BlockExchange
- *     __shared__ typename BlockExchange::TempStorage temp_storage;
- *
- *     // Load a tile of data striped across threads
- *     int thread_data[4];
- *     cub::LoadStriped<LOAD_DEFAULT, 128>(threadIdx.x, d_data, thread_data);
- *
- *     // Collectively exchange data into a blocked arrangement across threads
- *     BlockExchange(temp_storage).StripedToBlocked(thread_data);
- *
- * \endcode
- * \par
- * Suppose the set of striped input \p thread_data across the block of threads is
- * <tt>{ [0,128,256,384], [1,129,257,385], ..., [127,255,383,511] }</tt>.
- * The corresponding output \p thread_data in those threads will be
- * <tt>{ [0,1,2,3], [4,5,6,7], [8,9,10,11], ..., [508,509,510,511] }</tt>.
- *
- * \par Performance Considerations
- * - Proper device-specific padding ensures zero bank conflicts for most types.
- *
- */
-template <
-    typename        T,
-    int             BLOCK_THREADS,
-    int             ITEMS_PER_THREAD,
-    bool            WARP_TIME_SLICING = false>
-class BlockExchange
-{
-private:
-
-    /******************************************************************************
-     * Constants
-     ******************************************************************************/
-
-    enum
-    {
-        LOG_WARP_THREADS            = PtxArchProps::LOG_WARP_THREADS,
-        WARP_THREADS                = 1 << LOG_WARP_THREADS,
-        WARPS                       = (BLOCK_THREADS + PtxArchProps::WARP_THREADS - 1) / PtxArchProps::WARP_THREADS,
-
-        LOG_SMEM_BANKS              = PtxArchProps::LOG_SMEM_BANKS,
-        SMEM_BANKS                  = 1 << LOG_SMEM_BANKS,
-
-        TILE_ITEMS                  = BLOCK_THREADS * ITEMS_PER_THREAD,
-
-        TIME_SLICES                 = (WARP_TIME_SLICING) ? WARPS : 1,
-
-        TIME_SLICED_THREADS         = (WARP_TIME_SLICING) ? CUB_MIN(BLOCK_THREADS, WARP_THREADS) : BLOCK_THREADS,
-        TIME_SLICED_ITEMS           = TIME_SLICED_THREADS * ITEMS_PER_THREAD,
-
-        WARP_TIME_SLICED_THREADS    = CUB_MIN(BLOCK_THREADS, WARP_THREADS),
-        WARP_TIME_SLICED_ITEMS      = WARP_TIME_SLICED_THREADS * ITEMS_PER_THREAD,
-
-        // Insert padding if the number of items per thread is a power of two
-        INSERT_PADDING              = ((ITEMS_PER_THREAD & (ITEMS_PER_THREAD - 1)) == 0),
-        PADDING_ITEMS               = (INSERT_PADDING) ? (TIME_SLICED_ITEMS >> LOG_SMEM_BANKS) : 0,
-    };
-
-    /******************************************************************************
-     * Type definitions
-     ******************************************************************************/
-
-    /// Shared memory storage layout type
-    typedef T _TempStorage[TIME_SLICED_ITEMS + PADDING_ITEMS];
-
-public:
-
-    /// \smemstorage{BlockExchange}
-    struct TempStorage : Uninitialized<_TempStorage> {};
-
-private:
-
-
-    /******************************************************************************
-     * Thread fields
-     ******************************************************************************/
-
-    /// Shared storage reference
-    _TempStorage &temp_storage;
-
-    /// Linear thread-id
-    int linear_tid;
-    int warp_lane;
-    int warp_id;
-    int warp_offset;
-
-
-    /******************************************************************************
-     * Utility methods
-     ******************************************************************************/
-
-    /// Internal storage allocator
-    __device__ __forceinline__ _TempStorage& PrivateStorage()
-    {
-        __shared__ _TempStorage private_storage;
-        return private_storage;
-    }
-
-
-    /**
-     * Transposes data items from <em>blocked</em> arrangement to <em>striped</em> arrangement.  Specialized for no timeslicing.
-     */
-    __device__ __forceinline__ void BlockedToStriped(
-        T               items[ITEMS_PER_THREAD],    ///< [in-out] Items to exchange, converting between <em>blocked</em> and <em>striped</em> arrangements.
-        Int2Type<false> time_slicing)
-    {
-        #pragma unroll
-        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-        {
-            int item_offset = (linear_tid * ITEMS_PER_THREAD) + ITEM;
-            if (INSERT_PADDING) item_offset += item_offset >> LOG_SMEM_BANKS;
-            temp_storage[item_offset] = items[ITEM];
-        }
-
-        __syncthreads();
-
-        #pragma unroll
-        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-        {
-            int item_offset = int(ITEM * BLOCK_THREADS) + linear_tid;
-            if (INSERT_PADDING) item_offset += item_offset >> LOG_SMEM_BANKS;
-            items[ITEM] = temp_storage[item_offset];
-        }
-    }
-
-
-    /**
-     * Transposes data items from <em>blocked</em> arrangement to <em>striped</em> arrangement.  Specialized for warp-timeslicing.
-     */
-    __device__ __forceinline__ void BlockedToStriped(
-        T               items[ITEMS_PER_THREAD],    ///< [in-out] Items to exchange, converting between <em>blocked</em> and <em>striped</em> arrangements.
-        Int2Type<true>  time_slicing)
-    {
-        T temp_items[ITEMS_PER_THREAD];
-
-        #pragma unroll
-        for (int SLICE = 0; SLICE < TIME_SLICES; SLICE++)
-        {
-            const int SLICE_OFFSET  = SLICE * TIME_SLICED_ITEMS;
-            const int SLICE_OOB     = SLICE_OFFSET + TIME_SLICED_ITEMS;
-
-            __syncthreads();
-
-            if (warp_id == SLICE)
-            {
-                #pragma unroll
-                for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-                {
-                    int item_offset = (warp_lane * ITEMS_PER_THREAD) + ITEM;
-                    if (INSERT_PADDING) item_offset += item_offset >> LOG_SMEM_BANKS;
-                    temp_storage[item_offset] = items[ITEM];
-                }
-            }
-
-            __syncthreads();
-
-            #pragma unroll
-            for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-            {
-                // Read a strip of items
-                const int STRIP_OFFSET  = ITEM * BLOCK_THREADS;
-                const int STRIP_OOB     = STRIP_OFFSET + BLOCK_THREADS;
-
-                if ((SLICE_OFFSET < STRIP_OOB) && (SLICE_OOB > STRIP_OFFSET))
-                {
-                    int item_offset = STRIP_OFFSET + linear_tid - SLICE_OFFSET;
-                    if ((item_offset >= 0) && (item_offset < TIME_SLICED_ITEMS))
-                    {
-                        if (INSERT_PADDING) item_offset += item_offset >> LOG_SMEM_BANKS;
-                        temp_items[ITEM] = temp_storage[item_offset];
-                    }
-                }
-            }
-        }
-
-        // Copy
-        #pragma unroll
-        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-        {
-            items[ITEM] = temp_items[ITEM];
-        }
-    }
-
-
-    /**
-     * Transposes data items from <em>blocked</em> arrangement to <em>warp-striped</em> arrangement. Specialized for no timeslicing
-     */
-    __device__ __forceinline__ void BlockedToWarpStriped(
-        T               items[ITEMS_PER_THREAD],   ///< [in-out] Items to exchange, converting between <em>blocked</em> and <em>warp-striped</em> arrangements.
-        Int2Type<false> time_slicing)
-    {
-        #pragma unroll
-        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-        {
-            int item_offset = warp_offset + ITEM + (warp_lane * ITEMS_PER_THREAD);
-            if (INSERT_PADDING) item_offset += item_offset >> LOG_SMEM_BANKS;
-            temp_storage[item_offset] = items[ITEM];
-        }
-
-        #pragma unroll
-        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-        {
-            int item_offset = warp_offset + (ITEM * WARP_TIME_SLICED_THREADS) + warp_lane;
-            if (INSERT_PADDING) item_offset += item_offset >> LOG_SMEM_BANKS;
-            items[ITEM] = temp_storage[item_offset];
-        }
-    }
-
-    /**
-     * Transposes data items from <em>blocked</em> arrangement to <em>warp-striped</em> arrangement. Specialized for warp-timeslicing
-     */
-    __device__ __forceinline__ void BlockedToWarpStriped(
-        T               items[ITEMS_PER_THREAD],   ///< [in-out] Items to exchange, converting between <em>blocked</em> and <em>warp-striped</em> arrangements.
-        Int2Type<true>  time_slicing)
-    {
-        #pragma unroll
-        for (int SLICE = 0; SLICE < TIME_SLICES; ++SLICE)
-        {
-            __syncthreads();
-
-            if (warp_id == SLICE)
-            {
-                #pragma unroll
-                for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-                {
-                    int item_offset = ITEM + (warp_lane * ITEMS_PER_THREAD);
-                    if (INSERT_PADDING) item_offset += item_offset >> LOG_SMEM_BANKS;
-                    temp_storage[item_offset] = items[ITEM];
-                }
-
-                #pragma unroll
-                for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-                {
-                    int item_offset = (ITEM * WARP_TIME_SLICED_THREADS) + warp_lane;
-                    if (INSERT_PADDING) item_offset += item_offset >> LOG_SMEM_BANKS;
-                    items[ITEM] = temp_storage[item_offset];
-                }
-            }
-        }
-    }
-
-
-    /**
-     * Transposes data items from <em>striped</em> arrangement to <em>blocked</em> arrangement.  Specialized for no timeslicing.
-     */
-    __device__ __forceinline__ void StripedToBlocked(
-        T               items[ITEMS_PER_THREAD],   ///< [in-out] Items to exchange, converting between <em>striped</em> and <em>blocked</em> arrangements.
-        Int2Type<false> time_slicing)
-    {
-        #pragma unroll
-        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-        {
-            int item_offset = int(ITEM * BLOCK_THREADS) + linear_tid;
-            if (INSERT_PADDING) item_offset += item_offset >> LOG_SMEM_BANKS;
-            temp_storage[item_offset] = items[ITEM];
-        }
-
-        __syncthreads();
-
-        // No timeslicing
-        #pragma unroll
-        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-        {
-            int item_offset = (linear_tid * ITEMS_PER_THREAD) + ITEM;
-            if (INSERT_PADDING) item_offset += item_offset >> LOG_SMEM_BANKS;
-            items[ITEM] = temp_storage[item_offset];
-        }
-    }
-
-
-    /**
-     * Transposes data items from <em>striped</em> arrangement to <em>blocked</em> arrangement.  Specialized for warp-timeslicing.
-     */
-    __device__ __forceinline__ void StripedToBlocked(
-        T               items[ITEMS_PER_THREAD],   ///< [in-out] Items to exchange, converting between <em>striped</em> and <em>blocked</em> arrangements.
-        Int2Type<true>  time_slicing)
-    {
-        // Warp time-slicing
-        T temp_items[ITEMS_PER_THREAD];
-
-        #pragma unroll
-        for (int SLICE = 0; SLICE < TIME_SLICES; SLICE++)
-        {
-            const int SLICE_OFFSET  = SLICE * TIME_SLICED_ITEMS;
-            const int SLICE_OOB     = SLICE_OFFSET + TIME_SLICED_ITEMS;
-
-            __syncthreads();
-
-            #pragma unroll
-            for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-            {
-                // Write a strip of items
-                const int STRIP_OFFSET  = ITEM * BLOCK_THREADS;
-                const int STRIP_OOB     = STRIP_OFFSET + BLOCK_THREADS;
-
-                if ((SLICE_OFFSET < STRIP_OOB) && (SLICE_OOB > STRIP_OFFSET))
-                {
-                    int item_offset = STRIP_OFFSET + linear_tid - SLICE_OFFSET;
-                    if ((item_offset >= 0) && (item_offset < TIME_SLICED_ITEMS))
-                    {
-                        if (INSERT_PADDING) item_offset += item_offset >> LOG_SMEM_BANKS;
-                        temp_storage[item_offset] = items[ITEM];
-                    }
-                }
-            }
-
-            __syncthreads();
-
-            if (warp_id == SLICE)
-            {
-                #pragma unroll
-                for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-                {
-                    int item_offset = (warp_lane * ITEMS_PER_THREAD) + ITEM;
-                    if (INSERT_PADDING) item_offset += item_offset >> LOG_SMEM_BANKS;
-                    temp_items[ITEM] = temp_storage[item_offset];
-                }
-            }
-        }
-
-        // Copy
-        #pragma unroll
-        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-        {
-            items[ITEM] = temp_items[ITEM];
-        }
-    }
-
-
-    /**
-     * Transposes data items from <em>warp-striped</em> arrangement to <em>blocked</em> arrangement.  Specialized for no timeslicing
-     */
-    __device__ __forceinline__ void WarpStripedToBlocked(
-        T               items[ITEMS_PER_THREAD],   ///< [in-out] Items to exchange, converting between <em>warp-striped</em> and <em>blocked</em> arrangements.
-        Int2Type<false> time_slicing)
-    {
-        #pragma unroll
-        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-        {
-            int item_offset = warp_offset + (ITEM * WARP_TIME_SLICED_THREADS) + warp_lane;
-            if (INSERT_PADDING) item_offset += item_offset >> LOG_SMEM_BANKS;
-            temp_storage[item_offset] = items[ITEM];
-        }
-
-        #pragma unroll
-        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-        {
-            int item_offset = warp_offset + ITEM + (warp_lane * ITEMS_PER_THREAD);
-            if (INSERT_PADDING) item_offset += item_offset >> LOG_SMEM_BANKS;
-            items[ITEM] = temp_storage[item_offset];
-        }
-    }
-
-
-    /**
-     * Transposes data items from <em>warp-striped</em> arrangement to <em>blocked</em> arrangement.  Specialized for warp-timeslicing
-     */
-    __device__ __forceinline__ void WarpStripedToBlocked(
-        T               items[ITEMS_PER_THREAD],   ///< [in-out] Items to exchange, converting between <em>warp-striped</em> and <em>blocked</em> arrangements.
-        Int2Type<true>  time_slicing)
-    {
-        #pragma unroll
-        for (int SLICE = 0; SLICE < TIME_SLICES; ++SLICE)
-        {
-            __syncthreads();
-
-            if (warp_id == SLICE)
-            {
-                #pragma unroll
-                for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-                {
-                    int item_offset = (ITEM * WARP_TIME_SLICED_THREADS) + warp_lane;
-                    if (INSERT_PADDING) item_offset += item_offset >> LOG_SMEM_BANKS;
-                    temp_storage[item_offset] = items[ITEM];
-                }
-
-                #pragma unroll
-                for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-                {
-                    int item_offset = ITEM + (warp_lane * ITEMS_PER_THREAD);
-                    if (INSERT_PADDING) item_offset += item_offset >> LOG_SMEM_BANKS;
-                    items[ITEM] = temp_storage[item_offset];
-                }
-            }
-        }
-    }
-
-
-    /**
-     * Exchanges data items annotated by rank into <em>blocked</em> arrangement.  Specialized for no timeslicing.
-     */
-    __device__ __forceinline__ void ScatterToBlocked(
-        T               items[ITEMS_PER_THREAD],    ///< [in-out] Items to exchange
-        int             ranks[ITEMS_PER_THREAD],    ///< [in] Corresponding scatter ranks
-        Int2Type<false> time_slicing)
-    {
-        #pragma unroll
-        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-        {
-            int item_offset = ranks[ITEM];
-            if (INSERT_PADDING) item_offset = SHR_ADD(item_offset, LOG_SMEM_BANKS, item_offset);
-            temp_storage[item_offset] = items[ITEM];
-        }
-
-        __syncthreads();
-
-        #pragma unroll
-        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-        {
-            int item_offset = (linear_tid * ITEMS_PER_THREAD) + ITEM;
-            if (INSERT_PADDING) item_offset = SHR_ADD(item_offset, LOG_SMEM_BANKS, item_offset);
-            items[ITEM] = temp_storage[item_offset];
-        }
-    }
-
-    /**
-     * Exchanges data items annotated by rank into <em>blocked</em> arrangement.  Specialized for warp-timeslicing.
-     */
-    __device__ __forceinline__ void ScatterToBlocked(
-        T               items[ITEMS_PER_THREAD],    ///< [in-out] Items to exchange
-        int             ranks[ITEMS_PER_THREAD],    ///< [in] Corresponding scatter ranks
-        Int2Type<true>  time_slicing)
-    {
-        T temp_items[ITEMS_PER_THREAD];
-
-        #pragma unroll
-        for (int SLICE = 0; SLICE < TIME_SLICES; SLICE++)
-        {
-            __syncthreads();
-
-            const int SLICE_OFFSET = TIME_SLICED_ITEMS * SLICE;
-
-            #pragma unroll
-            for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-            {
-                int item_offset = ranks[ITEM] - SLICE_OFFSET;
-                if ((item_offset >= 0) && (item_offset < WARP_TIME_SLICED_ITEMS))
-                {
-                    if (INSERT_PADDING) item_offset = SHR_ADD(item_offset, LOG_SMEM_BANKS, item_offset);
-                    temp_storage[item_offset] = items[ITEM];
-                }
-            }
-
-            __syncthreads();
-
-            if (warp_id == SLICE)
-            {
-                #pragma unroll
-                for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-                {
-                    int item_offset = (warp_lane * ITEMS_PER_THREAD) + ITEM;
-                    if (INSERT_PADDING) item_offset = SHR_ADD(item_offset, LOG_SMEM_BANKS, item_offset);
-                    temp_items[ITEM] = temp_storage[item_offset];
-                }
-            }
-        }
-
-        // Copy
-        #pragma unroll
-        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-        {
-            items[ITEM] = temp_items[ITEM];
-        }
-    }
-
-
-    /**
-     * Exchanges data items annotated by rank into <em>striped</em> arrangement.  Specialized for no timeslicing.
-     */
-    __device__ __forceinline__ void ScatterToStriped(
-        T               items[ITEMS_PER_THREAD],    ///< [in-out] Items to exchange
-        int             ranks[ITEMS_PER_THREAD],    ///< [in] Corresponding scatter ranks
-        Int2Type<false> time_slicing)
-    {
-        #pragma unroll
-        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-        {
-            int item_offset = ranks[ITEM];
-            if (INSERT_PADDING) item_offset = SHR_ADD(item_offset, LOG_SMEM_BANKS, item_offset);
-            temp_storage[item_offset] = items[ITEM];
-        }
-
-        __syncthreads();
-
-        #pragma unroll
-        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-        {
-            int item_offset = int(ITEM * BLOCK_THREADS) + linear_tid;
-            if (INSERT_PADDING) item_offset = SHR_ADD(item_offset, LOG_SMEM_BANKS, item_offset);
-            items[ITEM] = temp_storage[item_offset];
-        }
-    }
-
-
-    /**
-     * Exchanges data items annotated by rank into <em>striped</em> arrangement.  Specialized for warp-timeslicing.
-     */
-    __device__ __forceinline__ void ScatterToStriped(
-        T               items[ITEMS_PER_THREAD],    ///< [in-out] Items to exchange
-        int             ranks[ITEMS_PER_THREAD],    ///< [in] Corresponding scatter ranks
-        Int2Type<true> time_slicing)
-    {
-        T temp_items[ITEMS_PER_THREAD];
-
-        #pragma unroll
-        for (int SLICE = 0; SLICE < TIME_SLICES; SLICE++)
-        {
-            const int SLICE_OFFSET  = SLICE * TIME_SLICED_ITEMS;
-            const int SLICE_OOB     = SLICE_OFFSET + TIME_SLICED_ITEMS;
-
-            __syncthreads();
-
-            #pragma unroll
-            for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-            {
-                int item_offset = ranks[ITEM] - SLICE_OFFSET;
-                if ((item_offset >= 0) && (item_offset < WARP_TIME_SLICED_ITEMS))
-                {
-                    if (INSERT_PADDING) item_offset = SHR_ADD(item_offset, LOG_SMEM_BANKS, item_offset);
-                    temp_storage[item_offset] = items[ITEM];
-                }
-            }
-
-            __syncthreads();
-
-            #pragma unroll
-            for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-            {
-                // Read a strip of items
-                const int STRIP_OFFSET  = ITEM * BLOCK_THREADS;
-                const int STRIP_OOB     = STRIP_OFFSET + BLOCK_THREADS;
-
-                if ((SLICE_OFFSET < STRIP_OOB) && (SLICE_OOB > STRIP_OFFSET))
-                {
-                    int item_offset = STRIP_OFFSET + linear_tid - SLICE_OFFSET;
-                    if ((item_offset >= 0) && (item_offset < TIME_SLICED_ITEMS))
-                    {
-                        if (INSERT_PADDING) item_offset += item_offset >> LOG_SMEM_BANKS;
-                        temp_items[ITEM] = temp_storage[item_offset];
-                    }
-                }
-            }
-        }
-
-        // Copy
-        #pragma unroll
-        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-        {
-            items[ITEM] = temp_items[ITEM];
-        }
-    }
-
-
-public:
-
-    /******************************************************************//**
-     * \name Collective constructors
-     *********************************************************************/
-    //@{
-
-    /**
-     * \brief Collective constructor for 1D thread blocks using a private static allocation of shared memory as temporary storage.  Threads are identified using <tt>threadIdx.x</tt>.
-     */
-    __device__ __forceinline__ BlockExchange()
-    :
-        temp_storage(PrivateStorage()),
-        linear_tid(threadIdx.x),
-        warp_lane(linear_tid & (WARP_THREADS - 1)),
-        warp_id(linear_tid >> LOG_WARP_THREADS),
-        warp_offset(warp_id * WARP_TIME_SLICED_ITEMS)
-    {}
-
-
-    /**
-     * \brief Collective constructor for 1D thread blocks using the specified memory allocation as temporary storage.  Threads are identified using <tt>threadIdx.x</tt>.
-     */
-    __device__ __forceinline__ BlockExchange(
-        TempStorage &temp_storage)             ///< [in] Reference to memory allocation having layout type TempStorage
-    :
-        temp_storage(temp_storage.Alias()),
-        linear_tid(threadIdx.x),
-        warp_lane(linear_tid & (WARP_THREADS - 1)),
-        warp_id(linear_tid >> LOG_WARP_THREADS),
-        warp_offset(warp_id * WARP_TIME_SLICED_ITEMS)
-    {}
-
-
-    /**
-     * \brief Collective constructor using a private static allocation of shared memory as temporary storage.  Each thread is identified using the supplied linear thread identifier
-     */
-    __device__ __forceinline__ BlockExchange(
-        int linear_tid)                        ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
-    :
-        temp_storage(PrivateStorage()),
-        linear_tid(linear_tid),
-        warp_lane(linear_tid & (WARP_THREADS - 1)),
-        warp_id(linear_tid >> LOG_WARP_THREADS),
-        warp_offset(warp_id * WARP_TIME_SLICED_ITEMS)
-    {}
-
-
-    /**
-     * \brief Collective constructor using the specified memory allocation as temporary storage.  Each thread is identified using the supplied linear thread identifier.
-     */
-    __device__ __forceinline__ BlockExchange(
-        TempStorage &temp_storage,              ///< [in] Reference to memory allocation having layout type TempStorage
-        int         linear_tid)                 ///< [in] <b>[optional]</b> A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
-    :
-        temp_storage(temp_storage.Alias()),
-        linear_tid(linear_tid),
-        warp_lane(linear_tid & (WARP_THREADS - 1)),
-        warp_id(linear_tid >> LOG_WARP_THREADS),
-        warp_offset(warp_id * WARP_TIME_SLICED_ITEMS)
-    {}
-
-
-    //@}  end member group
-    /******************************************************************//**
-     * \name Structured exchanges
-     *********************************************************************/
-    //@{
-
-    /**
-     * \brief Transposes data items from <em>striped</em> arrangement to <em>blocked</em> arrangement.
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates the conversion from a "striped" to a "blocked" arrangement
-     * of 512 integer items partitioned across 128 threads where each thread owns 4 items.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(int *d_data, ...)
-     * {
-     *     // Specialize BlockExchange for 128 threads owning 4 integer items each
-     *     typedef cub::BlockExchange<int, 128, 4> BlockExchange;
-     *
-     *     // Allocate shared memory for BlockExchange
-     *     __shared__ typename BlockExchange::TempStorage temp_storage;
-     *
-     *     // Load a tile of ordered data into a striped arrangement across block threads
-     *     int thread_data[4];
-     *     cub::LoadStriped<LOAD_DEFAULT, 128>(threadIdx.x, d_data, thread_data);
-     *
-     *     // Collectively exchange data into a blocked arrangement across threads
-     *     BlockExchange(temp_storage).StripedToBlocked(thread_data);
-     *
-     * \endcode
-     * \par
-     * Suppose the set of striped input \p thread_data across the block of threads is
-     * <tt>{ [0,128,256,384], [1,129,257,385], ..., [127,255,383,511] }</tt> after loading from global memory.
-     * The corresponding output \p thread_data in those threads will be
-     * <tt>{ [0,1,2,3], [4,5,6,7], [8,9,10,11], ..., [508,509,510,511] }</tt>.
-     *
-     */
-    __device__ __forceinline__ void StripedToBlocked(
-        T                items[ITEMS_PER_THREAD])   ///< [in-out] Items to exchange, converting between <em>striped</em> and <em>blocked</em> arrangements.
-    {
-        StripedToBlocked(items, Int2Type<WARP_TIME_SLICING>());
-    }
-
-    /**
-     * \brief Transposes data items from <em>blocked</em> arrangement to <em>striped</em> arrangement.
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates the conversion from a "blocked" to a "striped" arrangement
-     * of 512 integer items partitioned across 128 threads where each thread owns 4 items.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(int *d_data, ...)
-     * {
-     *     // Specialize BlockExchange for 128 threads owning 4 integer items each
-     *     typedef cub::BlockExchange<int, 128, 4> BlockExchange;
-     *
-     *     // Allocate shared memory for BlockExchange
-     *     __shared__ typename BlockExchange::TempStorage temp_storage;
-     *
-     *     // Obtain a segment of consecutive items that are blocked across threads
-     *     int thread_data[4];
-     *     ...
-     *
-     *     // Collectively exchange data into a striped arrangement across threads
-     *     BlockExchange(temp_storage).BlockedToStriped(thread_data);
-     *
-     *     // Store data striped across block threads into an ordered tile
-     *     cub::StoreStriped<STORE_DEFAULT, 128>(threadIdx.x, d_data, thread_data);
-     *
-     * \endcode
-     * \par
-     * Suppose the set of blocked input \p thread_data across the block of threads is
-     * <tt>{ [0,1,2,3], [4,5,6,7], [8,9,10,11], ..., [508,509,510,511] }</tt>.
-     * The corresponding output \p thread_data in those threads will be
-     * <tt>{ [0,128,256,384], [1,129,257,385], ..., [127,255,383,511] }</tt> in
-     * preparation for storing to global memory.
-     *
-     */
-    __device__ __forceinline__ void BlockedToStriped(
-        T               items[ITEMS_PER_THREAD])    ///< [in-out] Items to exchange, converting between <em>blocked</em> and <em>striped</em> arrangements.
-    {
-        BlockedToStriped(items, Int2Type<WARP_TIME_SLICING>());
-    }
-
-
-    /**
-     * \brief Transposes data items from <em>warp-striped</em> arrangement to <em>blocked</em> arrangement.
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates the conversion from a "warp-striped" to a "blocked" arrangement
-     * of 512 integer items partitioned across 128 threads where each thread owns 4 items.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(int *d_data, ...)
-     * {
-     *     // Specialize BlockExchange for 128 threads owning 4 integer items each
-     *     typedef cub::BlockExchange<int, 128, 4> BlockExchange;
-     *
-     *     // Allocate shared memory for BlockExchange
-     *     __shared__ typename BlockExchange::TempStorage temp_storage;
-     *
-     *     // Load a tile of ordered data into a warp-striped arrangement across warp threads
-     *     int thread_data[4];
-     *     cub::LoadSWarptriped<LOAD_DEFAULT>(threadIdx.x, d_data, thread_data);
-     *
-     *     // Collectively exchange data into a blocked arrangement across threads
-     *     BlockExchange(temp_storage).WarpStripedToBlocked(thread_data);
-     *
-     * \endcode
-     * \par
-     * Suppose the set of warp-striped input \p thread_data across the block of threads is
-     * <tt>{ [0,32,64,96], [1,33,65,97], [2,34,66,98], ..., [415,447,479,511] }</tt>
-     * after loading from global memory.  (The first 128 items are striped across
-     * the first warp of 32 threads, the second 128 items are striped across the second warp, etc.)
-     * The corresponding output \p thread_data in those threads will be
-     * <tt>{ [0,1,2,3], [4,5,6,7], [8,9,10,11], ..., [508,509,510,511] }</tt>.
-     *
-     */
-    __device__ __forceinline__ void WarpStripedToBlocked(
-        T                items[ITEMS_PER_THREAD])   ///< [in-out] Items to exchange, converting between <em>warp-striped</em> and <em>blocked</em> arrangements.
-    {
-        WarpStripedToBlocked(items, Int2Type<WARP_TIME_SLICING>());
-    }
-
-    /**
-     * \brief Transposes data items from <em>blocked</em> arrangement to <em>warp-striped</em> arrangement.
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates the conversion from a "blocked" to a "warp-striped" arrangement
-     * of 512 integer items partitioned across 128 threads where each thread owns 4 items.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(int *d_data, ...)
-     * {
-     *     // Specialize BlockExchange for 128 threads owning 4 integer items each
-     *     typedef cub::BlockExchange<int, 128, 4> BlockExchange;
-     *
-     *     // Allocate shared memory for BlockExchange
-     *     __shared__ typename BlockExchange::TempStorage temp_storage;
-     *
-     *     // Obtain a segment of consecutive items that are blocked across threads
-     *     int thread_data[4];
-     *     ...
-     *
-     *     // Collectively exchange data into a warp-striped arrangement across threads
-     *     BlockExchange(temp_storage).BlockedToWarpStriped(thread_data);
-     *
-     *     // Store data striped across warp threads into an ordered tile
-     *     cub::StoreStriped<STORE_DEFAULT, 128>(threadIdx.x, d_data, thread_data);
-     *
-     * \endcode
-     * \par
-     * Suppose the set of blocked input \p thread_data across the block of threads is
-     * <tt>{ [0,1,2,3], [4,5,6,7], [8,9,10,11], ..., [508,509,510,511] }</tt>.
-     * The corresponding output \p thread_data in those threads will be
-     * <tt>{ [0,32,64,96], [1,33,65,97], [2,34,66,98], ..., [415,447,479,511] }</tt>
-     * in preparation for storing to global memory. (The first 128 items are striped across
-     * the first warp of 32 threads, the second 128 items are striped across the second warp, etc.)
-     *
-     */
-    __device__ __forceinline__ void BlockedToWarpStriped(
-        T                items[ITEMS_PER_THREAD])   ///< [in-out] Items to exchange, converting between <em>blocked</em> and <em>warp-striped</em> arrangements.
-    {
-        BlockedToWarpStriped(items, Int2Type<WARP_TIME_SLICING>());
-    }
-
-
-    //@}  end member group
-    /******************************************************************//**
-     * \name Scatter exchanges
-     *********************************************************************/
-    //@{
-
-
-    /**
-     * \brief Exchanges data items annotated by rank into <em>blocked</em> arrangement.
-     *
-     * \smemreuse
-     */
-    __device__ __forceinline__ void ScatterToBlocked(
-        T               items[ITEMS_PER_THREAD],    ///< [in-out] Items to exchange
-        int             ranks[ITEMS_PER_THREAD])    ///< [in] Corresponding scatter ranks
-    {
-        ScatterToBlocked(items, ranks, Int2Type<WARP_TIME_SLICING>());
-    }
-
-
-    /**
-     * \brief Exchanges data items annotated by rank into <em>striped</em> arrangement.
-     *
-     * \smemreuse
-     */
-    __device__ __forceinline__ void ScatterToStriped(
-        T               items[ITEMS_PER_THREAD],    ///< [in-out] Items to exchange
-        int             ranks[ITEMS_PER_THREAD])    ///< [in] Corresponding scatter ranks
-    {
-        ScatterToStriped(items, ranks, Int2Type<WARP_TIME_SLICING>());
-    }
-
-    //@}  end member group
-
-
-};
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
-
diff --git a/lib/kokkos/TPL/cub/block/block_histogram.cuh b/lib/kokkos/TPL/cub/block/block_histogram.cuh
deleted file mode 100644
index dd346e3954..0000000000
--- a/lib/kokkos/TPL/cub/block/block_histogram.cuh
+++ /dev/null
@@ -1,414 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * The cub::BlockHistogram class provides [<em>collective</em>](index.html#sec0) methods for constructing block-wide histograms from data samples partitioned across a CUDA thread block.
- */
-
-#pragma once
-
-#include "specializations/block_histogram_sort.cuh"
-#include "specializations/block_histogram_atomic.cuh"
-#include "../util_arch.cuh"
-#include "../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-/******************************************************************************
- * Algorithmic variants
- ******************************************************************************/
-
-/**
- * \brief BlockHistogramAlgorithm enumerates alternative algorithms for the parallel construction of block-wide histograms.
- */
-enum BlockHistogramAlgorithm
-{
-
-    /**
-     * \par Overview
-     * Sorting followed by differentiation.  Execution is comprised of two phases:
-     * -# Sort the data using efficient radix sort
-     * -# Look for "runs" of same-valued keys by detecting discontinuities; the run-lengths are histogram bin counts.
-     *
-     * \par Performance Considerations
-     * Delivers consistent throughput regardless of sample bin distribution.
-     */
-    BLOCK_HISTO_SORT,
-
-
-    /**
-     * \par Overview
-     * Use atomic addition to update byte counts directly
-     *
-     * \par Performance Considerations
-     * Performance is strongly tied to the hardware implementation of atomic
-     * addition, and may be significantly degraded for non uniformly-random
-     * input distributions where many concurrent updates are likely to be
-     * made to the same bin counter.
-     */
-    BLOCK_HISTO_ATOMIC,
-};
-
-
-
-/******************************************************************************
- * Block histogram
- ******************************************************************************/
-
-
-/**
- * \brief The BlockHistogram class provides [<em>collective</em>](index.html#sec0) methods for constructing block-wide histograms from data samples partitioned across a CUDA thread block. ![](histogram_logo.png)
- * \ingroup BlockModule
- *
- * \par Overview
- * A <a href="http://en.wikipedia.org/wiki/Histogram"><em>histogram</em></a>
- * counts the number of observations that fall into each of the disjoint categories (known as <em>bins</em>).
- *
- * \par
- * Optionally, BlockHistogram can be specialized to use different algorithms:
- *   -# <b>cub::BLOCK_HISTO_SORT</b>.  Sorting followed by differentiation. [More...](\ref cub::BlockHistogramAlgorithm)
- *   -# <b>cub::BLOCK_HISTO_ATOMIC</b>.  Use atomic addition to update byte counts directly. [More...](\ref cub::BlockHistogramAlgorithm)
- *
- * \tparam T                    The sample type being histogrammed (must be castable to an integer bin identifier)
- * \tparam BLOCK_THREADS        The thread block size in threads
- * \tparam ITEMS_PER_THREAD     The number of items per thread
- * \tparam BINS                 The number bins within the histogram
- * \tparam ALGORITHM            <b>[optional]</b> cub::BlockHistogramAlgorithm enumerator specifying the underlying algorithm to use (default: cub::BLOCK_HISTO_SORT)
- *
- * \par A Simple Example
- * \blockcollective{BlockHistogram}
- * \par
- * The code snippet below illustrates a 256-bin histogram of 512 integer samples that
- * are partitioned across 128 threads where each thread owns 4 samples.
- * \par
- * \code
- * #include <cub/cub.cuh>
- *
- * __global__ void ExampleKernel(...)
- * {
- *     // Specialize a 256-bin BlockHistogram type for 128 threads having 4 character samples each
- *     typedef cub::BlockHistogram<unsigned char, 128, 4, 256> BlockHistogram;
- *
- *     // Allocate shared memory for BlockHistogram
- *     __shared__ typename BlockHistogram::TempStorage temp_storage;
- *
- *     // Allocate shared memory for block-wide histogram bin counts
- *     __shared__ unsigned int smem_histogram[256];
- *
- *     // Obtain input samples per thread
- *     unsigned char data[4];
- *     ...
- *
- *     // Compute the block-wide histogram
- *     BlockHistogram(temp_storage).Histogram(data, smem_histogram);
- *
- * \endcode
- *
- * \par Performance and Usage Considerations
- * - The histogram output can be constructed in shared or global memory
- * - See cub::BlockHistogramAlgorithm for performance details regarding algorithmic alternatives
- *
- */
-template <
-    typename                T,
-    int                     BLOCK_THREADS,
-    int                     ITEMS_PER_THREAD,
-    int                     BINS,
-    BlockHistogramAlgorithm ALGORITHM = BLOCK_HISTO_SORT>
-class BlockHistogram
-{
-private:
-
-    /******************************************************************************
-     * Constants and type definitions
-     ******************************************************************************/
-
-    /**
-     * Ensure the template parameterization meets the requirements of the
-     * targeted device architecture.  BLOCK_HISTO_ATOMIC can only be used
-     * on version SM120 or later.  Otherwise BLOCK_HISTO_SORT is used
-     * regardless.
-     */
-    static const BlockHistogramAlgorithm SAFE_ALGORITHM =
-        ((ALGORITHM == BLOCK_HISTO_ATOMIC) && (CUB_PTX_ARCH < 120)) ?
-            BLOCK_HISTO_SORT :
-            ALGORITHM;
-
-    /// Internal specialization.
-    typedef typename If<(SAFE_ALGORITHM == BLOCK_HISTO_SORT),
-        BlockHistogramSort<T, BLOCK_THREADS, ITEMS_PER_THREAD, BINS>,
-        BlockHistogramAtomic<T, BLOCK_THREADS, ITEMS_PER_THREAD, BINS> >::Type InternalBlockHistogram;
-
-    /// Shared memory storage layout type for BlockHistogram
-    typedef typename InternalBlockHistogram::TempStorage _TempStorage;
-
-
-    /******************************************************************************
-     * Thread fields
-     ******************************************************************************/
-
-    /// Shared storage reference
-    _TempStorage &temp_storage;
-
-    /// Linear thread-id
-    int linear_tid;
-
-
-    /******************************************************************************
-     * Utility methods
-     ******************************************************************************/
-
-    /// Internal storage allocator
-    __device__ __forceinline__ _TempStorage& PrivateStorage()
-    {
-        __shared__ _TempStorage private_storage;
-        return private_storage;
-    }
-
-
-public:
-
-    /// \smemstorage{BlockHistogram}
-    struct TempStorage : Uninitialized<_TempStorage> {};
-
-
-    /******************************************************************//**
-     * \name Collective constructors
-     *********************************************************************/
-    //@{
-
-    /**
-     * \brief Collective constructor for 1D thread blocks using a private static allocation of shared memory as temporary storage.  Threads are identified using <tt>threadIdx.x</tt>.
-     */
-    __device__ __forceinline__ BlockHistogram()
-    :
-        temp_storage(PrivateStorage()),
-        linear_tid(threadIdx.x)
-    {}
-
-
-    /**
-     * \brief Collective constructor for 1D thread blocks using the specified memory allocation as temporary storage.  Threads are identified using <tt>threadIdx.x</tt>.
-     */
-    __device__ __forceinline__ BlockHistogram(
-        TempStorage &temp_storage)             ///< [in] Reference to memory allocation having layout type TempStorage
-    :
-        temp_storage(temp_storage.Alias()),
-        linear_tid(threadIdx.x)
-    {}
-
-
-    /**
-     * \brief Collective constructor using a private static allocation of shared memory as temporary storage.  Each thread is identified using the supplied linear thread identifier
-     */
-    __device__ __forceinline__ BlockHistogram(
-        int linear_tid)                        ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
-    :
-        temp_storage(PrivateStorage()),
-        linear_tid(linear_tid)
-    {}
-
-
-    /**
-     * \brief Collective constructor using the specified memory allocation as temporary storage.  Each thread is identified using the supplied linear thread identifier.
-     */
-    __device__ __forceinline__ BlockHistogram(
-        TempStorage &temp_storage,             ///< [in] Reference to memory allocation having layout type TempStorage
-        int linear_tid)                        ///< [in] <b>[optional]</b> A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
-    :
-        temp_storage(temp_storage.Alias()),
-        linear_tid(linear_tid)
-    {}
-
-
-    //@}  end member group
-    /******************************************************************//**
-     * \name Histogram operations
-     *********************************************************************/
-    //@{
-
-
-    /**
-     * \brief Initialize the shared histogram counters to zero.
-     *
-     * The code snippet below illustrates a the initialization and update of a
-     * histogram of 512 integer samples that are partitioned across 128 threads
-     * where each thread owns 4 samples.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize a 256-bin BlockHistogram type for 128 threads having 4 character samples each
-     *     typedef cub::BlockHistogram<unsigned char, 128, 4, 256> BlockHistogram;
-     *
-     *     // Allocate shared memory for BlockHistogram
-     *     __shared__ typename BlockHistogram::TempStorage temp_storage;
-     *
-     *     // Allocate shared memory for block-wide histogram bin counts
-     *     __shared__ unsigned int smem_histogram[256];
-     *
-     *     // Obtain input samples per thread
-     *     unsigned char thread_samples[4];
-     *     ...
-     *
-     *     // Initialize the block-wide histogram
-     *     BlockHistogram(temp_storage).InitHistogram(smem_histogram);
-     *
-     *     // Update the block-wide histogram
-     *     BlockHistogram(temp_storage).Composite(thread_samples, smem_histogram);
-     *
-     * \endcode
-     *
-     * \tparam HistoCounter         <b>[inferred]</b> Histogram counter type
-     */
-    template <typename HistoCounter>
-    __device__ __forceinline__ void InitHistogram(HistoCounter histogram[BINS])
-    {
-        // Initialize histogram bin counts to zeros
-        int histo_offset = 0;
-
-        #pragma unroll
-        for(; histo_offset + BLOCK_THREADS <= BINS; histo_offset += BLOCK_THREADS)
-        {
-            histogram[histo_offset + linear_tid] = 0;
-        }
-        // Finish up with guarded initialization if necessary
-        if ((BINS % BLOCK_THREADS != 0) && (histo_offset + linear_tid < BINS))
-        {
-            histogram[histo_offset + linear_tid] = 0;
-        }
-    }
-
-
-    /**
-     * \brief Constructs a block-wide histogram in shared/global memory.  Each thread contributes an array of input elements.
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates a 256-bin histogram of 512 integer samples that
-     * are partitioned across 128 threads where each thread owns 4 samples.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize a 256-bin BlockHistogram type for 128 threads having 4 character samples each
-     *     typedef cub::BlockHistogram<unsigned char, 128, 4, 256> BlockHistogram;
-     *
-     *     // Allocate shared memory for BlockHistogram
-     *     __shared__ typename BlockHistogram::TempStorage temp_storage;
-     *
-     *     // Allocate shared memory for block-wide histogram bin counts
-     *     __shared__ unsigned int smem_histogram[256];
-     *
-     *     // Obtain input samples per thread
-     *     unsigned char thread_samples[4];
-     *     ...
-     *
-     *     // Compute the block-wide histogram
-     *     BlockHistogram(temp_storage).Histogram(thread_samples, smem_histogram);
-     *
-     * \endcode
-     *
-     * \tparam HistoCounter         <b>[inferred]</b> Histogram counter type
-     */
-    template <
-        typename            HistoCounter>
-    __device__ __forceinline__ void Histogram(
-        T                   (&items)[ITEMS_PER_THREAD],     ///< [in] Calling thread's input values to histogram
-        HistoCounter        histogram[BINS])                ///< [out] Reference to shared/global memory histogram
-    {
-        // Initialize histogram bin counts to zeros
-        InitHistogram(histogram);
-
-        // Composite the histogram
-        InternalBlockHistogram(temp_storage, linear_tid).Composite(items, histogram);
-    }
-
-
-
-    /**
-     * \brief Updates an existing block-wide histogram in shared/global memory.  Each thread composites an array of input elements.
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates a the initialization and update of a
-     * histogram of 512 integer samples that are partitioned across 128 threads
-     * where each thread owns 4 samples.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize a 256-bin BlockHistogram type for 128 threads having 4 character samples each
-     *     typedef cub::BlockHistogram<unsigned char, 128, 4, 256> BlockHistogram;
-     *
-     *     // Allocate shared memory for BlockHistogram
-     *     __shared__ typename BlockHistogram::TempStorage temp_storage;
-     *
-     *     // Allocate shared memory for block-wide histogram bin counts
-     *     __shared__ unsigned int smem_histogram[256];
-     *
-     *     // Obtain input samples per thread
-     *     unsigned char thread_samples[4];
-     *     ...
-     *
-     *     // Initialize the block-wide histogram
-     *     BlockHistogram(temp_storage).InitHistogram(smem_histogram);
-     *
-     *     // Update the block-wide histogram
-     *     BlockHistogram(temp_storage).Composite(thread_samples, smem_histogram);
-     *
-     * \endcode
-     *
-     * \tparam HistoCounter         <b>[inferred]</b> Histogram counter type
-     */
-    template <
-        typename            HistoCounter>
-    __device__ __forceinline__ void Composite(
-        T                   (&items)[ITEMS_PER_THREAD],     ///< [in] Calling thread's input values to histogram
-        HistoCounter        histogram[BINS])                 ///< [out] Reference to shared/global memory histogram
-    {
-        InternalBlockHistogram(temp_storage, linear_tid).Composite(items, histogram);
-    }
-
-};
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
-
diff --git a/lib/kokkos/TPL/cub/block/block_load.cuh b/lib/kokkos/TPL/cub/block/block_load.cuh
deleted file mode 100644
index e645bcdce9..0000000000
--- a/lib/kokkos/TPL/cub/block/block_load.cuh
+++ /dev/null
@@ -1,1122 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * Operations for reading linear tiles of data into the CUDA thread block.
- */
-
-#pragma once
-
-#include <iterator>
-
-#include "../util_namespace.cuh"
-#include "../util_macro.cuh"
-#include "../util_type.cuh"
-#include "../util_vector.cuh"
-#include "../thread/thread_load.cuh"
-#include "block_exchange.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-/**
- * \addtogroup IoModule
- * @{
- */
-
-
-/******************************************************************//**
- * \name Blocked I/O
- *********************************************************************/
-//@{
-
-
-/**
- * \brief Load a linear segment of items into a blocked arrangement across the thread block using the specified cache modifier.
- *
- * \blocked
- *
- * \tparam MODIFIER             cub::PtxLoadModifier cache modifier.
- * \tparam T                    <b>[inferred]</b> The data type to load.
- * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
- * \tparam InputIteratorRA      <b>[inferred]</b> The random-access iterator type for input (may be a simple pointer type).
- */
-template <
-    PtxLoadModifier MODIFIER,
-    typename        T,
-    int             ITEMS_PER_THREAD,
-    typename        InputIteratorRA>
-__device__ __forceinline__ void LoadBlocked(
-    int             linear_tid,                 ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
-    InputIteratorRA block_itr,                  ///< [in] The thread block's base input iterator for loading from
-    T               (&items)[ITEMS_PER_THREAD]) ///< [out] Data to load
-{
-    // Load directly in thread-blocked order
-    #pragma unroll
-    for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-    {
-        items[ITEM] = ThreadLoad<MODIFIER>(block_itr + (linear_tid * ITEMS_PER_THREAD) + ITEM);
-    }
-}
-
-
-/**
- * \brief Load a linear segment of items into a blocked arrangement across the thread block using the specified cache modifier, guarded by range.
- *
- * \blocked
- *
- * \tparam MODIFIER             cub::PtxLoadModifier cache modifier.
- * \tparam T                    <b>[inferred]</b> The data type to load.
- * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
- * \tparam InputIteratorRA      <b>[inferred]</b> The random-access iterator type for input (may be a simple pointer type).
- */
-template <
-    PtxLoadModifier MODIFIER,
-    typename        T,
-    int             ITEMS_PER_THREAD,
-    typename        InputIteratorRA>
-__device__ __forceinline__ void LoadBlocked(
-    int             linear_tid,                 ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
-    InputIteratorRA block_itr,                  ///< [in] The thread block's base input iterator for loading from
-    T               (&items)[ITEMS_PER_THREAD], ///< [out] Data to load
-    int             valid_items)                ///< [in] Number of valid items to load
-{
-    int bounds = valid_items - (linear_tid * ITEMS_PER_THREAD);
-
-    #pragma unroll
-    for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-    {
-        if (ITEM < bounds)
-        {
-            items[ITEM] = ThreadLoad<MODIFIER>(block_itr + (linear_tid * ITEMS_PER_THREAD) + ITEM);
-        }
-    }
-}
-
-
-/**
- * \brief Load a linear segment of items into a blocked arrangement across the thread block using the specified cache modifier, guarded by range, with a fall-back assignment of out-of-bound elements..
- *
- * \blocked
- *
- * \tparam MODIFIER             cub::PtxLoadModifier cache modifier.
- * \tparam T                    <b>[inferred]</b> The data type to load.
- * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
- * \tparam InputIteratorRA      <b>[inferred]</b> The random-access iterator type for input (may be a simple pointer type).
- */
-template <
-    PtxLoadModifier MODIFIER,
-    typename        T,
-    int             ITEMS_PER_THREAD,
-    typename        InputIteratorRA>
-__device__ __forceinline__ void LoadBlocked(
-    int             linear_tid,                 ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
-    InputIteratorRA block_itr,                  ///< [in] The thread block's base input iterator for loading from
-    T               (&items)[ITEMS_PER_THREAD], ///< [out] Data to load
-    int             valid_items,                ///< [in] Number of valid items to load
-    T               oob_default)                ///< [in] Default value to assign out-of-bound items
-{
-    int bounds = valid_items - (linear_tid * ITEMS_PER_THREAD);
-
-    #pragma unroll
-    for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-    {
-        items[ITEM] = (ITEM < bounds) ?
-            ThreadLoad<MODIFIER>(block_itr + (linear_tid * ITEMS_PER_THREAD) + ITEM) :
-            oob_default;
-    }
-}
-
-
-
-//@}  end member group
-/******************************************************************//**
- * \name Striped I/O
- *********************************************************************/
-//@{
-
-
-/**
- * \brief Load a linear segment of items into a striped arrangement across the thread block using the specified cache modifier.
- *
- * \striped
- *
- * \tparam MODIFIER             cub::PtxLoadModifier cache modifier.
- * \tparam BLOCK_THREADS        The thread block size in threads
- * \tparam T                    <b>[inferred]</b> The data type to load.
- * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
- * \tparam InputIteratorRA      <b>[inferred]</b> The random-access iterator type for input (may be a simple pointer type).
- */
-template <
-    PtxLoadModifier MODIFIER,
-    int             BLOCK_THREADS,
-    typename        T,
-    int             ITEMS_PER_THREAD,
-    typename        InputIteratorRA>
-__device__ __forceinline__ void LoadStriped(
-    int             linear_tid,                 ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
-    InputIteratorRA block_itr,                  ///< [in] The thread block's base input iterator for loading from
-    T               (&items)[ITEMS_PER_THREAD]) ///< [out] Data to load
-{
-    #pragma unroll
-    for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-    {
-        items[ITEM] = ThreadLoad<MODIFIER>(block_itr + (ITEM * BLOCK_THREADS) + linear_tid);
-    }
-}
-
-
-/**
- * \brief Load a linear segment of items into a striped arrangement across the thread block using the specified cache modifier, guarded by range
- *
- * \striped
- *
- * \tparam MODIFIER             cub::PtxLoadModifier cache modifier.
- * \tparam BLOCK_THREADS        The thread block size in threads
- * \tparam T                    <b>[inferred]</b> The data type to load.
- * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
- * \tparam InputIteratorRA      <b>[inferred]</b> The random-access iterator type for input (may be a simple pointer type).
- */
-template <
-    PtxLoadModifier MODIFIER,
-    int             BLOCK_THREADS,
-    typename        T,
-    int             ITEMS_PER_THREAD,
-    typename        InputIteratorRA>
-__device__ __forceinline__ void LoadStriped(
-    int             linear_tid,                 ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
-    InputIteratorRA block_itr,                  ///< [in] The thread block's base input iterator for loading from
-    T               (&items)[ITEMS_PER_THREAD], ///< [out] Data to load
-    int             valid_items)                ///< [in] Number of valid items to load
-{
-    int bounds = valid_items - linear_tid;
-
-    #pragma unroll
-    for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-    {
-        if (ITEM * BLOCK_THREADS < bounds)
-        {
-            items[ITEM] = ThreadLoad<MODIFIER>(block_itr + linear_tid + (ITEM * BLOCK_THREADS));
-        }
-    }
-}
-
-
-/**
- * \brief Load a linear segment of items into a striped arrangement across the thread block using the specified cache modifier, guarded by range, with a fall-back assignment of out-of-bound elements.
- *
- * \striped
- *
- * \tparam MODIFIER             cub::PtxLoadModifier cache modifier.
- * \tparam BLOCK_THREADS        The thread block size in threads
- * \tparam T                    <b>[inferred]</b> The data type to load.
- * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
- * \tparam InputIteratorRA      <b>[inferred]</b> The random-access iterator type for input (may be a simple pointer type).
- */
-template <
-    PtxLoadModifier MODIFIER,
-    int             BLOCK_THREADS,
-    typename        T,
-    int             ITEMS_PER_THREAD,
-    typename        InputIteratorRA>
-__device__ __forceinline__ void LoadStriped(
-    int             linear_tid,                 ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
-    InputIteratorRA block_itr,                  ///< [in] The thread block's base input iterator for loading from
-    T               (&items)[ITEMS_PER_THREAD], ///< [out] Data to load
-    int             valid_items,                ///< [in] Number of valid items to load
-    T               oob_default)                ///< [in] Default value to assign out-of-bound items
-{
-    int bounds = valid_items - linear_tid;
-
-    #pragma unroll
-    for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-    {
-        items[ITEM] = (ITEM * BLOCK_THREADS < bounds) ?
-             ThreadLoad<MODIFIER>(block_itr + linear_tid + (ITEM * BLOCK_THREADS)) :
-             oob_default;
-    }
-}
-
-
-
-//@}  end member group
-/******************************************************************//**
- * \name Warp-striped I/O
- *********************************************************************/
-//@{
-
-
-/**
- * \brief Load a linear segment of items into a warp-striped arrangement across the thread block using the specified cache modifier.
- *
- * \warpstriped
- *
- * \par Usage Considerations
- * The number of threads in the thread block must be a multiple of the architecture's warp size.
- *
- * \tparam MODIFIER             cub::PtxLoadModifier cache modifier.
- * \tparam T                    <b>[inferred]</b> The data type to load.
- * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
- * \tparam InputIteratorRA      <b>[inferred]</b> The random-access iterator type for input (may be a simple pointer type).
- */
-template <
-    PtxLoadModifier MODIFIER,
-    typename        T,
-    int             ITEMS_PER_THREAD,
-    typename        InputIteratorRA>
-__device__ __forceinline__ void LoadWarpStriped(
-    int             linear_tid,                 ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
-    InputIteratorRA block_itr,                  ///< [in] The thread block's base input iterator for loading from
-    T               (&items)[ITEMS_PER_THREAD]) ///< [out] Data to load
-{
-    int tid         = linear_tid & (PtxArchProps::WARP_THREADS - 1);
-    int wid         = linear_tid >> PtxArchProps::LOG_WARP_THREADS;
-    int warp_offset = wid * PtxArchProps::WARP_THREADS * ITEMS_PER_THREAD;
-
-    // Load directly in warp-striped order
-    #pragma unroll
-    for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-    {
-        items[ITEM] = ThreadLoad<MODIFIER>(block_itr + warp_offset + tid + (ITEM * PtxArchProps::WARP_THREADS));
-    }
-}
-
-
-/**
- * \brief Load a linear segment of items into a warp-striped arrangement across the thread block using the specified cache modifier, guarded by range
- *
- * \warpstriped
- *
- * \par Usage Considerations
- * The number of threads in the thread block must be a multiple of the architecture's warp size.
- *
- * \tparam MODIFIER             cub::PtxLoadModifier cache modifier.
- * \tparam T                    <b>[inferred]</b> The data type to load.
- * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
- * \tparam InputIteratorRA      <b>[inferred]</b> The random-access iterator type for input (may be a simple pointer type).
- */
-template <
-    PtxLoadModifier MODIFIER,
-    typename        T,
-    int             ITEMS_PER_THREAD,
-    typename        InputIteratorRA>
-__device__ __forceinline__ void LoadWarpStriped(
-    int             linear_tid,                 ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
-    InputIteratorRA block_itr,                  ///< [in] The thread block's base input iterator for loading from
-    T               (&items)[ITEMS_PER_THREAD], ///< [out] Data to load
-    int             valid_items)               ///< [in] Number of valid items to load
-{
-    int tid                 = linear_tid & (PtxArchProps::WARP_THREADS - 1);
-    int wid                 = linear_tid >> PtxArchProps::LOG_WARP_THREADS;
-    int warp_offset         = wid * PtxArchProps::WARP_THREADS * ITEMS_PER_THREAD;
-    int bounds              = valid_items - warp_offset - tid;
-
-    // Load directly in warp-striped order
-    #pragma unroll
-    for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-    {
-        if ((ITEM * PtxArchProps::WARP_THREADS) < bounds)
-        {
-            items[ITEM] = ThreadLoad<MODIFIER>(block_itr + warp_offset + tid + (ITEM * PtxArchProps::WARP_THREADS));
-        }
-    }
-}
-
-
-/**
- * \brief Load a linear segment of items into a warp-striped arrangement across the thread block using the specified cache modifier, guarded by range, with a fall-back assignment of out-of-bound elements.
- *
- * \warpstriped
- *
- * \par Usage Considerations
- * The number of threads in the thread block must be a multiple of the architecture's warp size.
- *
- * \tparam MODIFIER             cub::PtxLoadModifier cache modifier.
- * \tparam T                    <b>[inferred]</b> The data type to load.
- * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
- * \tparam InputIteratorRA      <b>[inferred]</b> The random-access iterator type for input (may be a simple pointer type).
- */
-template <
-    PtxLoadModifier MODIFIER,
-    typename        T,
-    int             ITEMS_PER_THREAD,
-    typename        InputIteratorRA>
-__device__ __forceinline__ void LoadWarpStriped(
-    int             linear_tid,                 ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
-    InputIteratorRA block_itr,                  ///< [in] The thread block's base input iterator for loading from
-    T               (&items)[ITEMS_PER_THREAD], ///< [out] Data to load
-    int             valid_items,               ///< [in] Number of valid items to load
-    T               oob_default)                ///< [in] Default value to assign out-of-bound items
-{
-    int tid         = linear_tid & (PtxArchProps::WARP_THREADS - 1);
-    int wid         = linear_tid >> PtxArchProps::LOG_WARP_THREADS;
-    int warp_offset = wid * PtxArchProps::WARP_THREADS * ITEMS_PER_THREAD;
-    int bounds      = valid_items - warp_offset - tid;
-
-    // Load directly in warp-striped order
-    #pragma unroll
-    for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-    {
-        items[ITEM] = ((ITEM * PtxArchProps::WARP_THREADS) < bounds) ?
-            ThreadLoad<MODIFIER>(block_itr + warp_offset + tid + (ITEM * PtxArchProps::WARP_THREADS)) :
-            oob_default;
-    }
-}
-
-
-
-//@}  end member group
-/******************************************************************//**
- * \name Blocked, vectorized I/O
- *********************************************************************/
-//@{
-
-/**
- * \brief Load a linear segment of items into a blocked arrangement across the thread block using the specified cache modifier.
- *
- * \blocked
- *
- * The input offset (\p block_ptr + \p block_offset) must be quad-item aligned
- *
- * The following conditions will prevent vectorization and loading will fall back to cub::BLOCK_LOAD_DIRECT:
- *   - \p ITEMS_PER_THREAD is odd
- *   - The data type \p T is not a built-in primitive or CUDA vector type (e.g., \p short, \p int2, \p double, \p float2, etc.)
- *
- * \tparam MODIFIER             cub::PtxLoadModifier cache modifier.
- * \tparam T                    <b>[inferred]</b> The data type to load.
- * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
- */
-template <
-    PtxLoadModifier MODIFIER,
-    typename        T,
-    int             ITEMS_PER_THREAD>
-__device__ __forceinline__ void LoadBlockedVectorized(
-    int             linear_tid,                 ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
-    T               *block_ptr,                 ///< [in] Input pointer for loading from
-    T               (&items)[ITEMS_PER_THREAD]) ///< [out] Data to load
-{
-    enum
-    {
-        // Maximum CUDA vector size is 4 elements
-        MAX_VEC_SIZE = CUB_MIN(4, ITEMS_PER_THREAD),
-
-        // Vector size must be a power of two and an even divisor of the items per thread
-        VEC_SIZE = ((((MAX_VEC_SIZE - 1) & MAX_VEC_SIZE) == 0) && ((ITEMS_PER_THREAD % MAX_VEC_SIZE) == 0)) ?
-            MAX_VEC_SIZE :
-            1,
-
-        VECTORS_PER_THREAD = ITEMS_PER_THREAD / VEC_SIZE,
-    };
-
-    // Vector type
-    typedef typename VectorHelper<T, VEC_SIZE>::Type Vector;
-
-    // Alias local data (use raw_items array here which should get optimized away to prevent conservative PTXAS lmem spilling)
-    T raw_items[ITEMS_PER_THREAD];
-
-    // Direct-load using vector types
-    LoadBlocked<MODIFIER>(
-        linear_tid,
-        reinterpret_cast<Vector *>(block_ptr),
-        reinterpret_cast<Vector (&)[VECTORS_PER_THREAD]>(raw_items));
-
-    // Copy
-    #pragma unroll
-    for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-    {
-        items[ITEM] = raw_items[ITEM];
-    }
-}
-
-
-//@}  end member group
-
-/** @} */       // end group IoModule
-
-
-
-//-----------------------------------------------------------------------------
-// Generic BlockLoad abstraction
-//-----------------------------------------------------------------------------
-
-/**
- * \brief cub::BlockLoadAlgorithm enumerates alternative algorithms for cub::BlockLoad to read a linear segment of data from memory into a blocked arrangement across a CUDA thread block.
- */
-enum BlockLoadAlgorithm
-{
-    /**
-     * \par Overview
-     *
-     * A [<em>blocked arrangement</em>](index.html#sec5sec4) of data is read
-     * directly from memory.  The thread block reads items in a parallel "raking" fashion: thread<sub><em>i</em></sub>
-     * reads the <em>i</em><sup>th</sup> segment of consecutive elements.
-     *
-     * \par Performance Considerations
-     * - The utilization of memory transactions (coalescing) decreases as the
-     *   access stride between threads increases (i.e., the number items per thread).
-     */
-    BLOCK_LOAD_DIRECT,
-
-    /**
-     * \par Overview
-     *
-     * A [<em>blocked arrangement</em>](index.html#sec5sec4) of data is read directly
-     * from memory using CUDA's built-in vectorized loads as a coalescing optimization.
-     * The thread block reads items in a parallel "raking" fashion: thread<sub><em>i</em></sub> uses vector loads to
-     * read the <em>i</em><sup>th</sup> segment of consecutive elements.
-     *
-     * For example, <tt>ld.global.v4.s32</tt> instructions will be generated when \p T = \p int and \p ITEMS_PER_THREAD > 4.
-     *
-     * \par Performance Considerations
-     * - The utilization of memory transactions (coalescing) remains high until the the
-     *   access stride between threads (i.e., the number items per thread) exceeds the
-     *   maximum vector load width (typically 4 items or 64B, whichever is lower).
-     * - The following conditions will prevent vectorization and loading will fall back to cub::BLOCK_LOAD_DIRECT:
-     *   - \p ITEMS_PER_THREAD is odd
-     *   - The \p InputIteratorRA is not a simple pointer type
-     *   - The block input offset is not quadword-aligned
-     *   - The data type \p T is not a built-in primitive or CUDA vector type (e.g., \p short, \p int2, \p double, \p float2, etc.)
-     */
-    BLOCK_LOAD_VECTORIZE,
-
-    /**
-     * \par Overview
-     *
-     * A [<em>striped arrangement</em>](index.html#sec5sec4) of data is read
-     * directly from memory and then is locally transposed into a
-     * [<em>blocked arrangement</em>](index.html#sec5sec4). The thread block
-     * reads items in a parallel "strip-mining" fashion:
-     * thread<sub><em>i</em></sub> reads items having stride \p BLOCK_THREADS
-     * between them. cub::BlockExchange is then used to locally reorder the items
-     * into a [<em>blocked arrangement</em>](index.html#sec5sec4).
-     *
-     * \par Performance Considerations
-     * - The utilization of memory transactions (coalescing) remains high regardless
-     *   of items loaded per thread.
-     * - The local reordering incurs slightly longer latencies and throughput than the
-     *   direct cub::BLOCK_LOAD_DIRECT and cub::BLOCK_LOAD_VECTORIZE alternatives.
-     */
-    BLOCK_LOAD_TRANSPOSE,
-
-
-    /**
-     * \par Overview
-     *
-     * A [<em>warp-striped arrangement</em>](index.html#sec5sec4) of data is read
-     * directly from memory and then is locally transposed into a
-     * [<em>blocked arrangement</em>](index.html#sec5sec4). Each warp reads its own
-     * contiguous segment in a parallel "strip-mining" fashion: lane<sub><em>i</em></sub>
-     * reads items having stride \p WARP_THREADS between them. cub::BlockExchange
-     * is then used to locally reorder the items into a
-     * [<em>blocked arrangement</em>](index.html#sec5sec4).
-     *
-     * \par Usage Considerations
-     * - BLOCK_THREADS must be a multiple of WARP_THREADS
-     *
-     * \par Performance Considerations
-     * - The utilization of memory transactions (coalescing) remains high regardless
-     *   of items loaded per thread.
-     * - The local reordering incurs slightly longer latencies and throughput than the
-     *   direct cub::BLOCK_LOAD_DIRECT and cub::BLOCK_LOAD_VECTORIZE alternatives.
-     */
-    BLOCK_LOAD_WARP_TRANSPOSE,
-};
-
-
-/**
- * \brief The BlockLoad class provides [<em>collective</em>](index.html#sec0) data movement methods for loading a linear segment of items from memory into a [<em>blocked arrangement</em>](index.html#sec5sec4) across a CUDA thread block.  ![](block_load_logo.png)
- * \ingroup BlockModule
- *
- * \par Overview
- * The BlockLoad class provides a single data movement abstraction that can be specialized
- * to implement different cub::BlockLoadAlgorithm strategies.  This facilitates different
- * performance policies for different architectures, data types, granularity sizes, etc.
- *
- * \par
- * Optionally, BlockLoad can be specialized by different data movement strategies:
- *   -# <b>cub::BLOCK_LOAD_DIRECT</b>.  A [<em>blocked arrangement</em>](index.html#sec5sec4)
- *      of data is read directly from memory.  [More...](\ref cub::BlockLoadAlgorithm)
- *   -# <b>cub::BLOCK_LOAD_VECTORIZE</b>.  A [<em>blocked arrangement</em>](index.html#sec5sec4)
- *      of data is read directly from memory using CUDA's built-in vectorized loads as a
- *      coalescing optimization.    [More...](\ref cub::BlockLoadAlgorithm)
- *   -# <b>cub::BLOCK_LOAD_TRANSPOSE</b>.  A [<em>striped arrangement</em>](index.html#sec5sec4)
- *      of data is read directly from memory and is then locally transposed into a
- *      [<em>blocked arrangement</em>](index.html#sec5sec4).  [More...](\ref cub::BlockLoadAlgorithm)
- *   -# <b>cub::BLOCK_LOAD_WARP_TRANSPOSE</b>.  A [<em>warp-striped arrangement</em>](index.html#sec5sec4)
- *      of data is read directly from memory and is then locally transposed into a
- *      [<em>blocked arrangement</em>](index.html#sec5sec4).  [More...](\ref cub::BlockLoadAlgorithm)
- *
- * \tparam InputIteratorRA      The input iterator type (may be a simple pointer type).
- * \tparam BLOCK_THREADS        The thread block size in threads.
- * \tparam ITEMS_PER_THREAD     The number of consecutive items partitioned onto each thread.
- * \tparam ALGORITHM            <b>[optional]</b> cub::BlockLoadAlgorithm tuning policy.  default: cub::BLOCK_LOAD_DIRECT.
- * \tparam MODIFIER             <b>[optional]</b> cub::PtxLoadModifier cache modifier.  default: cub::LOAD_DEFAULT.
- * \tparam WARP_TIME_SLICING    <b>[optional]</b> For transposition-based cub::BlockLoadAlgorithm parameterizations that utilize shared memory: When \p true, only use enough shared memory for a single warp's worth of data, time-slicing the block-wide exchange over multiple synchronized rounds (default: false)
- *
- * \par A Simple Example
- * \blockcollective{BlockLoad}
- * \par
- * The code snippet below illustrates the loading of a linear
- * segment of 512 integers into a "blocked" arrangement across 128 threads where each
- * thread owns 4 consecutive items.  The load is specialized for \p BLOCK_LOAD_WARP_TRANSPOSE,
- * meaning memory references are efficiently coalesced using a warp-striped access
- * pattern (after which items are locally reordered among threads).
- * \par
- * \code
- * #include <cub/cub.cuh>
- *
- * __global__ void ExampleKernel(int *d_data, ...)
- * {
- *     // Specialize BlockLoad for 128 threads owning 4 integer items each
- *     typedef cub::BlockLoad<int*, 128, 4, BLOCK_LOAD_WARP_TRANSPOSE> BlockLoad;
- *
- *     // Allocate shared memory for BlockLoad
- *     __shared__ typename BlockLoad::TempStorage temp_storage;
- *
- *     // Load a segment of consecutive items that are blocked across threads
- *     int thread_data[4];
- *     BlockLoad(temp_storage).Load(d_data, thread_data);
- *
- * \endcode
- * \par
- * Suppose the input \p d_data is <tt>0, 1, 2, 3, 4, 5, ...</tt>.
- * The set of \p thread_data across the block of threads in those threads will be
- * <tt>{ [0,1,2,3], [4,5,6,7], ..., [508,509,510,511] }</tt>.
- *
- */
-template <
-    typename            InputIteratorRA,
-    int                 BLOCK_THREADS,
-    int                 ITEMS_PER_THREAD,
-    BlockLoadAlgorithm  ALGORITHM = BLOCK_LOAD_DIRECT,
-    PtxLoadModifier     MODIFIER = LOAD_DEFAULT,
-    bool                WARP_TIME_SLICING = false>
-class BlockLoad
-{
-private:
-
-    /******************************************************************************
-     * Constants and typed definitions
-     ******************************************************************************/
-
-    // Data type of input iterator
-    typedef typename std::iterator_traits<InputIteratorRA>::value_type T;
-
-
-    /******************************************************************************
-     * Algorithmic variants
-     ******************************************************************************/
-
-    /// Load helper
-    template <BlockLoadAlgorithm _POLICY, int DUMMY = 0>
-    struct LoadInternal;
-
-
-    /**
-     * BLOCK_LOAD_DIRECT specialization of load helper
-     */
-    template <int DUMMY>
-    struct LoadInternal<BLOCK_LOAD_DIRECT, DUMMY>
-    {
-        /// Shared memory storage layout type
-        typedef NullType TempStorage;
-
-        /// Linear thread-id
-        int linear_tid;
-
-        /// Constructor
-        __device__ __forceinline__ LoadInternal(
-            TempStorage &temp_storage,
-            int linear_tid)
-        :
-            linear_tid(linear_tid)
-        {}
-
-        /// Load a linear segment of items from memory
-        __device__ __forceinline__ void Load(
-            InputIteratorRA block_itr,                      ///< [in] The thread block's base input iterator for loading from
-            T               (&items)[ITEMS_PER_THREAD])     ///< [out] Data to load
-        {
-            LoadBlocked<MODIFIER>(linear_tid, block_itr, items);
-        }
-
-        /// Load a linear segment of items from memory, guarded by range
-        __device__ __forceinline__ void Load(
-            InputIteratorRA block_itr,                      ///< [in] The thread block's base input iterator for loading from
-            T               (&items)[ITEMS_PER_THREAD],     ///< [out] Data to load
-            int             valid_items)                    ///< [in] Number of valid items to load
-        {
-            LoadBlocked<MODIFIER>(linear_tid, block_itr, items, valid_items);
-        }
-
-        /// Load a linear segment of items from memory, guarded by range, with a fall-back assignment of out-of-bound elements
-        __device__ __forceinline__ void Load(
-            InputIteratorRA block_itr,                      ///< [in] The thread block's base input iterator for loading from
-            T               (&items)[ITEMS_PER_THREAD],     ///< [out] Data to load
-            int             valid_items,                    ///< [in] Number of valid items to load
-            T               oob_default)                    ///< [in] Default value to assign out-of-bound items
-        {
-            LoadBlocked<MODIFIER>(linear_tid, block_itr, items, valid_items, oob_default);
-        }
-
-    };
-
-
-    /**
-     * BLOCK_LOAD_VECTORIZE specialization of load helper
-     */
-    template <int DUMMY>
-    struct LoadInternal<BLOCK_LOAD_VECTORIZE, DUMMY>
-    {
-        /// Shared memory storage layout type
-        typedef NullType TempStorage;
-
-        /// Linear thread-id
-        int linear_tid;
-
-        /// Constructor
-        __device__ __forceinline__ LoadInternal(
-            TempStorage &temp_storage,
-            int linear_tid)
-        :
-            linear_tid(linear_tid)
-        {}
-
-        /// Load a linear segment of items from memory, specialized for native pointer types (attempts vectorization)
-        __device__ __forceinline__ void Load(
-            T               *block_ptr,                     ///< [in] The thread block's base input iterator for loading from
-            T               (&items)[ITEMS_PER_THREAD])     ///< [out] Data to load
-        {
-            LoadBlockedVectorized<MODIFIER>(linear_tid, block_ptr, items);
-        }
-
-        /// Load a linear segment of items from memory, specialized for opaque input iterators (skips vectorization)
-        template <
-            typename T,
-            typename _InputIteratorRA>
-        __device__ __forceinline__ void Load(
-            _InputIteratorRA    block_itr,                  ///< [in] The thread block's base input iterator for loading from
-            T                   (&items)[ITEMS_PER_THREAD]) ///< [out] Data to load
-        {
-            LoadBlocked<MODIFIER>(linear_tid, block_itr, items);
-        }
-
-        /// Load a linear segment of items from memory, guarded by range (skips vectorization)
-        __device__ __forceinline__ void Load(
-            InputIteratorRA block_itr,                      ///< [in] The thread block's base input iterator for loading from
-            T               (&items)[ITEMS_PER_THREAD],     ///< [out] Data to load
-            int             valid_items)                    ///< [in] Number of valid items to load
-        {
-            LoadBlocked<MODIFIER>(linear_tid, block_itr, items, valid_items);
-        }
-
-        /// Load a linear segment of items from memory, guarded by range, with a fall-back assignment of out-of-bound elements (skips vectorization)
-        __device__ __forceinline__ void Load(
-            InputIteratorRA block_itr,                      ///< [in] The thread block's base input iterator for loading from
-            T               (&items)[ITEMS_PER_THREAD],     ///< [out] Data to load
-            int             valid_items,                    ///< [in] Number of valid items to load
-            T               oob_default)                    ///< [in] Default value to assign out-of-bound items
-        {
-            LoadBlocked<MODIFIER>(linear_tid, block_itr, items, valid_items, oob_default);
-        }
-
-    };
-
-
-    /**
-     * BLOCK_LOAD_TRANSPOSE specialization of load helper
-     */
-    template <int DUMMY>
-    struct LoadInternal<BLOCK_LOAD_TRANSPOSE, DUMMY>
-    {
-        // BlockExchange utility type for keys
-        typedef BlockExchange<T, BLOCK_THREADS, ITEMS_PER_THREAD, WARP_TIME_SLICING> BlockExchange;
-
-        /// Shared memory storage layout type
-        typedef typename BlockExchange::TempStorage _TempStorage;
-
-        /// Alias wrapper allowing storage to be unioned
-        struct TempStorage : Uninitialized<_TempStorage> {};
-
-        /// Thread reference to shared storage
-        _TempStorage &temp_storage;
-
-        /// Linear thread-id
-        int linear_tid;
-
-        /// Constructor
-        __device__ __forceinline__ LoadInternal(
-            TempStorage &temp_storage,
-            int linear_tid)
-        :
-            temp_storage(temp_storage.Alias()),
-            linear_tid(linear_tid)
-        {}
-
-        /// Load a linear segment of items from memory
-        __device__ __forceinline__ void Load(
-            InputIteratorRA block_itr,                      ///< [in] The thread block's base input iterator for loading from
-            T               (&items)[ITEMS_PER_THREAD])     ///< [out] Data to load{
-        {
-            LoadStriped<MODIFIER, BLOCK_THREADS>(linear_tid, block_itr, items);
-            BlockExchange(temp_storage, linear_tid).StripedToBlocked(items);
-        }
-
-        /// Load a linear segment of items from memory, guarded by range
-        __device__ __forceinline__ void Load(
-            InputIteratorRA block_itr,                      ///< [in] The thread block's base input iterator for loading from
-            T               (&items)[ITEMS_PER_THREAD],     ///< [out] Data to load
-            int             valid_items)                    ///< [in] Number of valid items to load
-        {
-            LoadStriped<MODIFIER, BLOCK_THREADS>(linear_tid, block_itr, items, valid_items);
-            BlockExchange(temp_storage, linear_tid).StripedToBlocked(items);
-        }
-
-        /// Load a linear segment of items from memory, guarded by range, with a fall-back assignment of out-of-bound elements
-        __device__ __forceinline__ void Load(
-            InputIteratorRA block_itr,                      ///< [in] The thread block's base input iterator for loading from
-            T               (&items)[ITEMS_PER_THREAD],     ///< [out] Data to load
-            int             valid_items,                    ///< [in] Number of valid items to load
-            T               oob_default)                    ///< [in] Default value to assign out-of-bound items
-        {
-            LoadStriped<MODIFIER, BLOCK_THREADS>(linear_tid, block_itr, items, valid_items, oob_default);
-            BlockExchange(temp_storage, linear_tid).StripedToBlocked(items);
-        }
-
-    };
-
-
-    /**
-     * BLOCK_LOAD_WARP_TRANSPOSE specialization of load helper
-     */
-    template <int DUMMY>
-    struct LoadInternal<BLOCK_LOAD_WARP_TRANSPOSE, DUMMY>
-    {
-        enum
-        {
-            WARP_THREADS = PtxArchProps::WARP_THREADS
-        };
-
-        // Assert BLOCK_THREADS must be a multiple of WARP_THREADS
-        CUB_STATIC_ASSERT((BLOCK_THREADS % WARP_THREADS == 0), "BLOCK_THREADS must be a multiple of WARP_THREADS");
-
-        // BlockExchange utility type for keys
-        typedef BlockExchange<T, BLOCK_THREADS, ITEMS_PER_THREAD, WARP_TIME_SLICING> BlockExchange;
-
-        /// Shared memory storage layout type
-        typedef typename BlockExchange::TempStorage _TempStorage;
-
-        /// Alias wrapper allowing storage to be unioned
-        struct TempStorage : Uninitialized<_TempStorage> {};
-
-        /// Thread reference to shared storage
-        _TempStorage &temp_storage;
-
-        /// Linear thread-id
-        int linear_tid;
-
-        /// Constructor
-        __device__ __forceinline__ LoadInternal(
-            TempStorage &temp_storage,
-            int linear_tid)
-        :
-            temp_storage(temp_storage.Alias()),
-            linear_tid(linear_tid)
-        {}
-
-        /// Load a linear segment of items from memory
-        __device__ __forceinline__ void Load(
-            InputIteratorRA block_itr,                      ///< [in] The thread block's base input iterator for loading from
-            T               (&items)[ITEMS_PER_THREAD])     ///< [out] Data to load{
-        {
-            LoadWarpStriped<MODIFIER>(linear_tid, block_itr, items);
-            BlockExchange(temp_storage, linear_tid).WarpStripedToBlocked(items);
-        }
-
-        /// Load a linear segment of items from memory, guarded by range
-        __device__ __forceinline__ void Load(
-            InputIteratorRA block_itr,                      ///< [in] The thread block's base input iterator for loading from
-            T               (&items)[ITEMS_PER_THREAD],     ///< [out] Data to load
-            int             valid_items)                    ///< [in] Number of valid items to load
-        {
-            LoadWarpStriped<MODIFIER>(linear_tid, block_itr, items, valid_items);
-            BlockExchange(temp_storage, linear_tid).WarpStripedToBlocked(items);
-        }
-
-
-        /// Load a linear segment of items from memory, guarded by range, with a fall-back assignment of out-of-bound elements
-        __device__ __forceinline__ void Load(
-            InputIteratorRA block_itr,                      ///< [in] The thread block's base input iterator for loading from
-            T               (&items)[ITEMS_PER_THREAD],     ///< [out] Data to load
-            int             valid_items,                    ///< [in] Number of valid items to load
-            T               oob_default)                    ///< [in] Default value to assign out-of-bound items
-        {
-            LoadWarpStriped<MODIFIER>(linear_tid, block_itr, items, valid_items, oob_default);
-            BlockExchange(temp_storage, linear_tid).WarpStripedToBlocked(items);
-        }
-    };
-
-
-    /******************************************************************************
-     * Type definitions
-     ******************************************************************************/
-
-    /// Internal load implementation to use
-    typedef LoadInternal<ALGORITHM> InternalLoad;
-
-
-    /// Shared memory storage layout type
-    typedef typename InternalLoad::TempStorage _TempStorage;
-
-
-    /******************************************************************************
-     * Utility methods
-     ******************************************************************************/
-
-    /// Internal storage allocator
-    __device__ __forceinline__ _TempStorage& PrivateStorage()
-    {
-        __shared__ _TempStorage private_storage;
-        return private_storage;
-    }
-
-
-    /******************************************************************************
-     * Thread fields
-     ******************************************************************************/
-
-    /// Thread reference to shared storage
-    _TempStorage &temp_storage;
-
-    /// Linear thread-id
-    int linear_tid;
-
-public:
-
-    /// \smemstorage{BlockLoad}
-    struct TempStorage : Uninitialized<_TempStorage> {};
-
-
-    /******************************************************************//**
-     * \name Collective constructors
-     *********************************************************************/
-    //@{
-
-    /**
-     * \brief Collective constructor for 1D thread blocks using a private static allocation of shared memory as temporary storage.  Threads are identified using <tt>threadIdx.x</tt>.
-     */
-    __device__ __forceinline__ BlockLoad()
-    :
-        temp_storage(PrivateStorage()),
-        linear_tid(threadIdx.x)
-    {}
-
-
-    /**
-     * \brief Collective constructor for 1D thread blocks using the specified memory allocation as temporary storage.  Threads are identified using <tt>threadIdx.x</tt>.
-     */
-    __device__ __forceinline__ BlockLoad(
-        TempStorage &temp_storage)             ///< [in] Reference to memory allocation having layout type TempStorage
-    :
-        temp_storage(temp_storage.Alias()),
-        linear_tid(threadIdx.x)
-    {}
-
-
-    /**
-     * \brief Collective constructor using a private static allocation of shared memory as temporary storage.  Each thread is identified using the supplied linear thread identifier
-     */
-    __device__ __forceinline__ BlockLoad(
-        int linear_tid)                        ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
-    :
-        temp_storage(PrivateStorage()),
-        linear_tid(linear_tid)
-    {}
-
-
-    /**
-     * \brief Collective constructor using the specified memory allocation as temporary storage.  Each thread is identified using the supplied linear thread identifier.
-     */
-    __device__ __forceinline__ BlockLoad(
-        TempStorage &temp_storage,             ///< [in] Reference to memory allocation having layout type TempStorage
-        int linear_tid)                        ///< [in] <b>[optional]</b> A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
-    :
-        temp_storage(temp_storage.Alias()),
-        linear_tid(linear_tid)
-    {}
-
-
-
-    //@}  end member group
-    /******************************************************************//**
-     * \name Data movement
-     *********************************************************************/
-    //@{
-
-
-    /**
-     * \brief Load a linear segment of items from memory.
-     *
-     * \blocked
-     *
-     * The code snippet below illustrates the loading of a linear
-     * segment of 512 integers into a "blocked" arrangement across 128 threads where each
-     * thread owns 4 consecutive items.  The load is specialized for \p BLOCK_LOAD_WARP_TRANSPOSE,
-     * meaning memory references are efficiently coalesced using a warp-striped access
-     * pattern (after which items are locally reordered among threads).
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(int *d_data, ...)
-     * {
-     *     // Specialize BlockLoad for 128 threads owning 4 integer items each
-     *     typedef cub::BlockLoad<int*, 128, 4, BLOCK_LOAD_WARP_TRANSPOSE> BlockLoad;
-     *
-     *     // Allocate shared memory for BlockLoad
-     *     __shared__ typename BlockLoad::TempStorage temp_storage;
-     *
-     *     // Load a segment of consecutive items that are blocked across threads
-     *     int thread_data[4];
-     *     BlockLoad(temp_storage).Load(d_data, thread_data);
-     *
-     * \endcode
-     * \par
-     * Suppose the input \p d_data is <tt>0, 1, 2, 3, 4, 5, ...</tt>.
-     * The set of \p thread_data across the block of threads in those threads will be
-     * <tt>{ [0,1,2,3], [4,5,6,7], ..., [508,509,510,511] }</tt>.
-     *
-     */
-    __device__ __forceinline__ void Load(
-        InputIteratorRA block_itr,                  ///< [in] The thread block's base input iterator for loading from
-        T               (&items)[ITEMS_PER_THREAD]) ///< [out] Data to load
-    {
-        InternalLoad(temp_storage, linear_tid).Load(block_itr, items);
-    }
-
-
-    /**
-     * \brief Load a linear segment of items from memory, guarded by range.
-     *
-     * \blocked
-     *
-     * The code snippet below illustrates the guarded loading of a linear
-     * segment of 512 integers into a "blocked" arrangement across 128 threads where each
-     * thread owns 4 consecutive items.  The load is specialized for \p BLOCK_LOAD_WARP_TRANSPOSE,
-     * meaning memory references are efficiently coalesced using a warp-striped access
-     * pattern (after which items are locally reordered among threads).
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(int *d_data, int valid_items, ...)
-     * {
-     *     // Specialize BlockLoad for 128 threads owning 4 integer items each
-     *     typedef cub::BlockLoad<int*, 128, 4, BLOCK_LOAD_WARP_TRANSPOSE> BlockLoad;
-     *
-     *     // Allocate shared memory for BlockLoad
-     *     __shared__ typename BlockLoad::TempStorage temp_storage;
-     *
-     *     // Load a segment of consecutive items that are blocked across threads
-     *     int thread_data[4];
-     *     BlockLoad(temp_storage).Load(d_data, thread_data, valid_items);
-     *
-     * \endcode
-     * \par
-     * Suppose the input \p d_data is <tt>0, 1, 2, 3, 4, 5, 6...</tt> and \p valid_items is \p 5.
-     * The set of \p thread_data across the block of threads in those threads will be
-     * <tt>{ [0,1,2,3], [4,?,?,?], ..., [?,?,?,?] }</tt>, with only the first two threads
-     * being unmasked to load portions of valid data (and other items remaining unassigned).
-     *
-     */
-    __device__ __forceinline__ void Load(
-        InputIteratorRA block_itr,                  ///< [in] The thread block's base input iterator for loading from
-        T               (&items)[ITEMS_PER_THREAD], ///< [out] Data to load
-        int             valid_items)                ///< [in] Number of valid items to load
-    {
-        InternalLoad(temp_storage, linear_tid).Load(block_itr, items, valid_items);
-    }
-
-
-    /**
-     * \brief Load a linear segment of items from memory, guarded by range, with a fall-back assignment of out-of-bound elements
-     *
-     * \blocked
-     *
-     * The code snippet below illustrates the guarded loading of a linear
-     * segment of 512 integers into a "blocked" arrangement across 128 threads where each
-     * thread owns 4 consecutive items.  The load is specialized for \p BLOCK_LOAD_WARP_TRANSPOSE,
-     * meaning memory references are efficiently coalesced using a warp-striped access
-     * pattern (after which items are locally reordered among threads).
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(int *d_data, int valid_items, ...)
-     * {
-     *     // Specialize BlockLoad for 128 threads owning 4 integer items each
-     *     typedef cub::BlockLoad<int*, 128, 4, BLOCK_LOAD_WARP_TRANSPOSE> BlockLoad;
-     *
-     *     // Allocate shared memory for BlockLoad
-     *     __shared__ typename BlockLoad::TempStorage temp_storage;
-     *
-     *     // Load a segment of consecutive items that are blocked across threads
-     *     int thread_data[4];
-     *     BlockLoad(temp_storage).Load(d_data, thread_data, valid_items, -1);
-     *
-     * \endcode
-     * \par
-     * Suppose the input \p d_data is <tt>0, 1, 2, 3, 4, 5, 6...</tt>,
-     * \p valid_items is \p 5, and the out-of-bounds default is \p -1.
-     * The set of \p thread_data across the block of threads in those threads will be
-     * <tt>{ [0,1,2,3], [4,-1,-1,-1], ..., [-1,-1,-1,-1] }</tt>, with only the first two threads
-     * being unmasked to load portions of valid data (and other items are assigned \p -1)
-     *
-     */
-    __device__ __forceinline__ void Load(
-        InputIteratorRA block_itr,                  ///< [in] The thread block's base input iterator for loading from
-        T               (&items)[ITEMS_PER_THREAD], ///< [out] Data to load
-        int             valid_items,                ///< [in] Number of valid items to load
-        T               oob_default)                ///< [in] Default value to assign out-of-bound items
-    {
-        InternalLoad(temp_storage, linear_tid).Load(block_itr, items, valid_items, oob_default);
-    }
-
-
-    //@}  end member group
-
-};
-
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
-
diff --git a/lib/kokkos/TPL/cub/block/block_radix_rank.cuh b/lib/kokkos/TPL/cub/block/block_radix_rank.cuh
deleted file mode 100644
index 149a62c65f..0000000000
--- a/lib/kokkos/TPL/cub/block/block_radix_rank.cuh
+++ /dev/null
@@ -1,479 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * cub::BlockRadixRank provides operations for ranking unsigned integer types within a CUDA threadblock
- */
-
-#pragma once
-
-#include "../util_arch.cuh"
-#include "../util_type.cuh"
-#include "../thread/thread_reduce.cuh"
-#include "../thread/thread_scan.cuh"
-#include "../block/block_scan.cuh"
-#include "../util_namespace.cuh"
-
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-/**
- * \brief BlockRadixRank provides operations for ranking unsigned integer types within a CUDA threadblock.
- * \ingroup BlockModule
- *
- * \par Overview
- * Blah...
- *
- * \tparam BLOCK_THREADS        The thread block size in threads
- * \tparam RADIX_BITS           <b>[optional]</b> The number of radix bits per digit place (default: 5 bits)
- * \tparam MEMOIZE_OUTER_SCAN   <b>[optional]</b> Whether or not to buffer outer raking scan partials to incur fewer shared memory reads at the expense of higher register pressure (default: true for architectures SM35 and newer, false otherwise).  See BlockScanAlgorithm::BLOCK_SCAN_RAKING_MEMOIZE for more details.
- * \tparam INNER_SCAN_ALGORITHM <b>[optional]</b> The cub::BlockScanAlgorithm algorithm to use (default: cub::BLOCK_SCAN_WARP_SCANS)
- * \tparam SMEM_CONFIG          <b>[optional]</b> Shared memory bank mode (default: \p cudaSharedMemBankSizeFourByte)
- *
- * \par Usage Considerations
- * - Keys must be in a form suitable for radix ranking (i.e., unsigned bits).
- * - Assumes a [<em>blocked arrangement</em>](index.html#sec5sec4) of elements across threads
- * - \smemreuse{BlockRadixRank::TempStorage}
- *
- * \par Performance Considerations
- *
- * \par Algorithm
- * These parallel radix ranking variants have <em>O</em>(<em>n</em>) work complexity and are implemented in XXX phases:
- * -# blah
- * -# blah
- *
- * \par Examples
- * \par
- * - <b>Example 1:</b> Simple radix rank of 32-bit integer keys
- *      \code
- *      #include <cub/cub.cuh>
- *
- *      template <int BLOCK_THREADS>
- *      __global__ void ExampleKernel(...)
- *      {
- *
- *      \endcode
- */
-template <
-    int                     BLOCK_THREADS,
-    int                     RADIX_BITS,
-    bool                    MEMOIZE_OUTER_SCAN      = (CUB_PTX_ARCH >= 350) ? true : false,
-    BlockScanAlgorithm      INNER_SCAN_ALGORITHM    = BLOCK_SCAN_WARP_SCANS,
-    cudaSharedMemConfig     SMEM_CONFIG             = cudaSharedMemBankSizeFourByte>
-class BlockRadixRank
-{
-private:
-
-    /******************************************************************************
-     * Type definitions and constants
-     ******************************************************************************/
-
-    // Integer type for digit counters (to be packed into words of type PackedCounters)
-    typedef unsigned short DigitCounter;
-
-    // Integer type for packing DigitCounters into columns of shared memory banks
-    typedef typename If<(SMEM_CONFIG == cudaSharedMemBankSizeEightByte),
-        unsigned long long,
-        unsigned int>::Type PackedCounter;
-
-    enum
-    {
-        RADIX_DIGITS                 = 1 << RADIX_BITS,
-
-        LOG_WARP_THREADS             = PtxArchProps::LOG_WARP_THREADS,
-        WARP_THREADS                 = 1 << LOG_WARP_THREADS,
-        WARPS                        = (BLOCK_THREADS + WARP_THREADS - 1) / WARP_THREADS,
-
-        BYTES_PER_COUNTER            = sizeof(DigitCounter),
-        LOG_BYTES_PER_COUNTER        = Log2<BYTES_PER_COUNTER>::VALUE,
-
-        PACKING_RATIO                = sizeof(PackedCounter) / sizeof(DigitCounter),
-        LOG_PACKING_RATIO            = Log2<PACKING_RATIO>::VALUE,
-
-        LOG_COUNTER_LANES            = CUB_MAX((RADIX_BITS - LOG_PACKING_RATIO), 0),                // Always at least one lane
-        COUNTER_LANES                = 1 << LOG_COUNTER_LANES,
-
-        // The number of packed counters per thread (plus one for padding)
-        RAKING_SEGMENT               = COUNTER_LANES + 1,
-
-        LOG_SMEM_BANKS               = PtxArchProps::LOG_SMEM_BANKS,
-        SMEM_BANKS                   = 1 << LOG_SMEM_BANKS,
-    };
-
-
-    /// BlockScan type
-    typedef BlockScan<PackedCounter, BLOCK_THREADS, INNER_SCAN_ALGORITHM> BlockScan;
-
-
-    /// Shared memory storage layout type for BlockRadixRank
-    struct _TempStorage
-    {
-        // Storage for scanning local ranks
-        typename BlockScan::TempStorage block_scan;
-
-        union
-        {
-            DigitCounter            digit_counters[COUNTER_LANES + 1][BLOCK_THREADS][PACKING_RATIO];
-            PackedCounter           raking_grid[BLOCK_THREADS][RAKING_SEGMENT];
-        };
-    };
-
-
-    /******************************************************************************
-     * Thread fields
-     ******************************************************************************/
-
-    /// Shared storage reference
-    _TempStorage &temp_storage;
-
-    /// Linear thread-id
-    int linear_tid;
-
-    /// Copy of raking segment, promoted to registers
-    PackedCounter cached_segment[RAKING_SEGMENT];
-
-
-    /******************************************************************************
-     * Templated iteration
-     ******************************************************************************/
-
-    // General template iteration
-    template <int COUNT, int MAX>
-    struct Iterate
-    {
-        /**
-         * Decode keys.  Decodes the radix digit from the current digit place
-         * and increments the thread's corresponding counter in shared
-         * memory for that digit.
-         *
-         * Saves both (1) the prior value of that counter (the key's
-         * thread-local exclusive prefix sum for that digit), and (2) the shared
-         * memory offset of the counter (for later use).
-         */
-        template <typename UnsignedBits, int KEYS_PER_THREAD>
-        static __device__ __forceinline__ void DecodeKeys(
-            BlockRadixRank  &cta,                                   // BlockRadixRank instance
-            UnsignedBits    (&keys)[KEYS_PER_THREAD],               // Key to decode
-            DigitCounter    (&thread_prefixes)[KEYS_PER_THREAD],    // Prefix counter value (out parameter)
-            DigitCounter*   (&digit_counters)[KEYS_PER_THREAD],     // Counter smem offset (out parameter)
-            int             current_bit)                            // The least-significant bit position of the current digit to extract
-        {
-            // Add in sub-counter offset
-            UnsignedBits sub_counter = BFE(keys[COUNT], current_bit + LOG_COUNTER_LANES, LOG_PACKING_RATIO);
-
-            // Add in row offset
-            UnsignedBits row_offset = BFE(keys[COUNT], current_bit, LOG_COUNTER_LANES);
-
-            // Pointer to smem digit counter
-            digit_counters[COUNT] = &cta.temp_storage.digit_counters[row_offset][cta.linear_tid][sub_counter];
-
-            // Load thread-exclusive prefix
-            thread_prefixes[COUNT] = *digit_counters[COUNT];
-
-            // Store inclusive prefix
-            *digit_counters[COUNT] = thread_prefixes[COUNT] + 1;
-
-            // Iterate next key
-            Iterate<COUNT + 1, MAX>::DecodeKeys(cta, keys, thread_prefixes, digit_counters, current_bit);
-        }
-
-
-        // Termination
-        template <int KEYS_PER_THREAD>
-        static __device__ __forceinline__ void UpdateRanks(
-            int             (&ranks)[KEYS_PER_THREAD],              // Local ranks (out parameter)
-            DigitCounter    (&thread_prefixes)[KEYS_PER_THREAD],    // Prefix counter value
-            DigitCounter*   (&digit_counters)[KEYS_PER_THREAD])     // Counter smem offset
-        {
-            // Add in threadblock exclusive prefix
-            ranks[COUNT] = thread_prefixes[COUNT] + *digit_counters[COUNT];
-
-            // Iterate next key
-            Iterate<COUNT + 1, MAX>::UpdateRanks(ranks, thread_prefixes, digit_counters);
-        }
-    };
-
-
-    // Termination
-    template <int MAX>
-    struct Iterate<MAX, MAX>
-    {
-        // DecodeKeys
-        template <typename UnsignedBits, int KEYS_PER_THREAD>
-        static __device__ __forceinline__ void DecodeKeys(
-            BlockRadixRank  &cta,
-            UnsignedBits    (&keys)[KEYS_PER_THREAD],
-            DigitCounter    (&thread_prefixes)[KEYS_PER_THREAD],
-            DigitCounter*   (&digit_counters)[KEYS_PER_THREAD],
-            int             current_bit) {}
-
-
-        // UpdateRanks
-        template <int KEYS_PER_THREAD>
-        static __device__ __forceinline__ void UpdateRanks(
-            int             (&ranks)[KEYS_PER_THREAD],
-            DigitCounter    (&thread_prefixes)[KEYS_PER_THREAD],
-            DigitCounter    *(&digit_counters)[KEYS_PER_THREAD]) {}
-    };
-
-
-    /******************************************************************************
-     * Utility methods
-     ******************************************************************************/
-
-    /**
-     * Internal storage allocator
-     */
-    __device__ __forceinline__ _TempStorage& PrivateStorage()
-    {
-        __shared__ _TempStorage private_storage;
-        return private_storage;
-    }
-
-
-    /**
-     * Performs upsweep raking reduction, returning the aggregate
-     */
-    __device__ __forceinline__ PackedCounter Upsweep()
-    {
-        PackedCounter *smem_raking_ptr = temp_storage.raking_grid[linear_tid];
-        PackedCounter *raking_ptr;
-
-        if (MEMOIZE_OUTER_SCAN)
-        {
-            // Copy data into registers
-            #pragma unroll
-            for (int i = 0; i < RAKING_SEGMENT; i++)
-            {
-                cached_segment[i] = smem_raking_ptr[i];
-            }
-            raking_ptr = cached_segment;
-        }
-        else
-        {
-            raking_ptr = smem_raking_ptr;
-        }
-
-        return ThreadReduce<RAKING_SEGMENT>(raking_ptr, Sum());
-    }
-
-
-    /// Performs exclusive downsweep raking scan
-    __device__ __forceinline__ void ExclusiveDownsweep(
-        PackedCounter raking_partial)
-    {
-        PackedCounter *smem_raking_ptr = temp_storage.raking_grid[linear_tid];
-
-        PackedCounter *raking_ptr = (MEMOIZE_OUTER_SCAN) ?
-            cached_segment :
-            smem_raking_ptr;
-
-        // Exclusive raking downsweep scan
-        ThreadScanExclusive<RAKING_SEGMENT>(raking_ptr, raking_ptr, Sum(), raking_partial);
-
-        if (MEMOIZE_OUTER_SCAN)
-        {
-            // Copy data back to smem
-            #pragma unroll
-            for (int i = 0; i < RAKING_SEGMENT; i++)
-            {
-                smem_raking_ptr[i] = cached_segment[i];
-            }
-        }
-    }
-
-
-    /**
-     * Reset shared memory digit counters
-     */
-    __device__ __forceinline__ void ResetCounters()
-    {
-        // Reset shared memory digit counters
-        #pragma unroll
-        for (int LANE = 0; LANE < COUNTER_LANES + 1; LANE++)
-        {
-            *((PackedCounter*) temp_storage.digit_counters[LANE][linear_tid]) = 0;
-        }
-    }
-
-
-    /**
-     * Scan shared memory digit counters.
-     */
-    __device__ __forceinline__ void ScanCounters()
-    {
-        // Upsweep scan
-        PackedCounter raking_partial = Upsweep();
-
-        // Compute inclusive sum
-        PackedCounter inclusive_partial;
-        PackedCounter packed_aggregate;
-        BlockScan(temp_storage.block_scan, linear_tid).InclusiveSum(raking_partial, inclusive_partial, packed_aggregate);
-
-        // Propagate totals in packed fields
-        #pragma unroll
-        for (int PACKED = 1; PACKED < PACKING_RATIO; PACKED++)
-        {
-            inclusive_partial += packed_aggregate << (sizeof(DigitCounter) * 8 * PACKED);
-        }
-
-        // Downsweep scan with exclusive partial
-        PackedCounter exclusive_partial = inclusive_partial - raking_partial;
-        ExclusiveDownsweep(exclusive_partial);
-    }
-
-public:
-
-    /// \smemstorage{BlockScan}
-    struct TempStorage : Uninitialized<_TempStorage> {};
-
-
-    /******************************************************************//**
-     * \name Collective constructors
-     *********************************************************************/
-    //@{
-
-    /**
-     * \brief Collective constructor for 1D thread blocks using a private static allocation of shared memory as temporary storage.  Threads are identified using <tt>threadIdx.x</tt>.
-     */
-    __device__ __forceinline__ BlockRadixRank()
-    :
-        temp_storage(PrivateStorage()),
-        linear_tid(threadIdx.x)
-    {}
-
-
-    /**
-     * \brief Collective constructor for 1D thread blocks using the specified memory allocation as temporary storage.  Threads are identified using <tt>threadIdx.x</tt>.
-     */
-    __device__ __forceinline__ BlockRadixRank(
-        TempStorage &temp_storage)             ///< [in] Reference to memory allocation having layout type TempStorage
-    :
-        temp_storage(temp_storage.Alias()),
-        linear_tid(threadIdx.x)
-    {}
-
-
-    /**
-     * \brief Collective constructor using a private static allocation of shared memory as temporary storage.  Each thread is identified using the supplied linear thread identifier
-     */
-    __device__ __forceinline__ BlockRadixRank(
-        int linear_tid)                        ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
-    :
-        temp_storage(PrivateStorage()),
-        linear_tid(linear_tid)
-    {}
-
-
-    /**
-     * \brief Collective constructor using the specified memory allocation as temporary storage.  Each thread is identified using the supplied linear thread identifier.
-     */
-    __device__ __forceinline__ BlockRadixRank(
-        TempStorage &temp_storage,             ///< [in] Reference to memory allocation having layout type TempStorage
-        int linear_tid)                        ///< [in] <b>[optional]</b> A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
-    :
-        temp_storage(temp_storage.Alias()),
-        linear_tid(linear_tid)
-    {}
-
-
-
-    //@}  end member group
-    /******************************************************************//**
-     * \name Raking
-     *********************************************************************/
-    //@{
-
-    /**
-     * \brief Rank keys.
-     */
-    template <
-        typename        UnsignedBits,
-        int             KEYS_PER_THREAD>
-    __device__ __forceinline__ void RankKeys(
-        UnsignedBits    (&keys)[KEYS_PER_THREAD],           ///< [in] Keys for this tile
-        int             (&ranks)[KEYS_PER_THREAD],          ///< [out] For each key, the local rank within the tile
-        int             current_bit)                        ///< [in] The least-significant bit position of the current digit to extract
-    {
-        DigitCounter    thread_prefixes[KEYS_PER_THREAD];   // For each key, the count of previous keys in this tile having the same digit
-        DigitCounter*   digit_counters[KEYS_PER_THREAD];    // For each key, the byte-offset of its corresponding digit counter in smem
-
-        // Reset shared memory digit counters
-        ResetCounters();
-
-        // Decode keys and update digit counters
-        Iterate<0, KEYS_PER_THREAD>::DecodeKeys(*this, keys, thread_prefixes, digit_counters, current_bit);
-
-        __syncthreads();
-
-        // Scan shared memory counters
-        ScanCounters();
-
-        __syncthreads();
-
-        // Extract the local ranks of each key
-        Iterate<0, KEYS_PER_THREAD>::UpdateRanks(ranks, thread_prefixes, digit_counters);
-    }
-
-
-    /**
-     * \brief Rank keys.  For the lower \p RADIX_DIGITS threads, digit counts for each digit are provided for the corresponding thread.
-     */
-    template <
-        typename        UnsignedBits,
-        int             KEYS_PER_THREAD>
-    __device__ __forceinline__ void RankKeys(
-        UnsignedBits    (&keys)[KEYS_PER_THREAD],           ///< [in] Keys for this tile
-        int             (&ranks)[KEYS_PER_THREAD],          ///< [out] For each key, the local rank within the tile (out parameter)
-        int             current_bit,                        ///< [in] The least-significant bit position of the current digit to extract
-        int             &inclusive_digit_prefix)            ///< [out] The incluisve prefix sum for the digit threadIdx.x
-    {
-        // Rank keys
-        RankKeys(keys, ranks, current_bit);
-
-        // Get the inclusive and exclusive digit totals corresponding to the calling thread.
-        if ((BLOCK_THREADS == RADIX_DIGITS) || (linear_tid < RADIX_DIGITS))
-        {
-            // Obtain ex/inclusive digit counts.  (Unfortunately these all reside in the
-            // first counter column, resulting in unavoidable bank conflicts.)
-            int counter_lane = (linear_tid & (COUNTER_LANES - 1));
-            int sub_counter = linear_tid >> (LOG_COUNTER_LANES);
-            inclusive_digit_prefix = temp_storage.digit_counters[counter_lane + 1][0][sub_counter];
-        }
-    }
-};
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
-
-
diff --git a/lib/kokkos/TPL/cub/block/block_radix_sort.cuh b/lib/kokkos/TPL/cub/block/block_radix_sort.cuh
deleted file mode 100644
index 873d401266..0000000000
--- a/lib/kokkos/TPL/cub/block/block_radix_sort.cuh
+++ /dev/null
@@ -1,608 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * The cub::BlockRadixSort class provides [<em>collective</em>](index.html#sec0) methods for radix sorting of items partitioned across a CUDA thread block.
- */
-
-
-#pragma once
-
-#include "../util_namespace.cuh"
-#include "../util_arch.cuh"
-#include "../util_type.cuh"
-#include "block_exchange.cuh"
-#include "block_radix_rank.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-/**
- * \brief The cub::BlockRadixSort class provides [<em>collective</em>](index.html#sec0) methods for sorting items partitioned across a CUDA thread block using a radix sorting method.  ![](sorting_logo.png)
- * \ingroup BlockModule
- *
- * \par Overview
- * The [<em>radix sorting method</em>](http://en.wikipedia.org/wiki/Radix_sort) arranges
- * items into ascending order.  It relies upon a positional representation for
- * keys, i.e., each key is comprised of an ordered sequence of symbols (e.g., digits,
- * characters, etc.) specified from least-significant to most-significant.  For a
- * given input sequence of keys and a set of rules specifying a total ordering
- * of the symbolic alphabet, the radix sorting method produces a lexicographic
- * ordering of those keys.
- *
- * \par
- * BlockRadixSort can sort all of the built-in C++ numeric primitive types, e.g.:
- * <tt>unsigned char</tt>, \p int, \p double, etc.  Within each key, the implementation treats fixed-length
- * bit-sequences of \p RADIX_BITS as radix digit places.  Although the direct radix sorting
- * method can only be applied to unsigned integral types, BlockRadixSort
- * is able to sort signed and floating-point types via simple bit-wise transformations
- * that ensure lexicographic key ordering.
- *
- * \tparam Key                  Key type
- * \tparam BLOCK_THREADS        The thread block size in threads
- * \tparam ITEMS_PER_THREAD     The number of items per thread
- * \tparam Value                <b>[optional]</b> Value type (default: cub::NullType)
- * \tparam RADIX_BITS           <b>[optional]</b> The number of radix bits per digit place (default: 4 bits)
- * \tparam MEMOIZE_OUTER_SCAN   <b>[optional]</b> Whether or not to buffer outer raking scan partials to incur fewer shared memory reads at the expense of higher register pressure (default: true for architectures SM35 and newer, false otherwise).
- * \tparam INNER_SCAN_ALGORITHM <b>[optional]</b> The cub::BlockScanAlgorithm algorithm to use (default: cub::BLOCK_SCAN_WARP_SCANS)
- * \tparam SMEM_CONFIG          <b>[optional]</b> Shared memory bank mode (default: \p cudaSharedMemBankSizeFourByte)
- *
- * \par A Simple Example
- * \blockcollective{BlockRadixSort}
- * \par
- * The code snippet below illustrates a sort of 512 integer keys that
- * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
- * where each thread owns 4 consecutive items.
- * \par
- * \code
- * #include <cub/cub.cuh>
- *
- * __global__ void ExampleKernel(...)
- * {
- *     // Specialize BlockRadixSort for 128 threads owning 4 integer items each
- *     typedef cub::BlockRadixSort<int, 128, 4> BlockRadixSort;
- *
- *     // Allocate shared memory for BlockRadixSort
- *     __shared__ typename BlockRadixSort::TempStorage temp_storage;
- *
- *     // Obtain a segment of consecutive items that are blocked across threads
- *     int thread_keys[4];
- *     ...
- *
- *     // Collectively sort the keys
- *     BlockRadixSort(temp_storage).Sort(thread_keys);
- *
- *     ...
- * \endcode
- * \par
- * Suppose the set of input \p thread_keys across the block of threads is
- * <tt>{ [0,511,1,510], [2,509,3,508], [4,507,5,506], ..., [254,257,255,256] }</tt>.  The
- * corresponding output \p thread_keys in those threads will be
- * <tt>{ [0,1,2,3], [4,5,6,7], [8,9,10,11], ..., [508,509,510,511] }</tt>.
- *
- */
-template <
-    typename                Key,
-    int                     BLOCK_THREADS,
-    int                     ITEMS_PER_THREAD,
-    typename                Value                   = NullType,
-    int                     RADIX_BITS              = 4,
-    bool                    MEMOIZE_OUTER_SCAN      = (CUB_PTX_ARCH >= 350) ? true : false,
-    BlockScanAlgorithm      INNER_SCAN_ALGORITHM    = BLOCK_SCAN_WARP_SCANS,
-    cudaSharedMemConfig     SMEM_CONFIG             = cudaSharedMemBankSizeFourByte>
-class BlockRadixSort
-{
-private:
-
-    /******************************************************************************
-     * Constants and type definitions
-     ******************************************************************************/
-
-    // Key traits and unsigned bits type
-    typedef NumericTraits<Key>                  KeyTraits;
-    typedef typename KeyTraits::UnsignedBits    UnsignedBits;
-
-    /// BlockRadixRank utility type
-    typedef BlockRadixRank<BLOCK_THREADS, RADIX_BITS, MEMOIZE_OUTER_SCAN, INNER_SCAN_ALGORITHM, SMEM_CONFIG> BlockRadixRank;
-
-    /// BlockExchange utility type for keys
-    typedef BlockExchange<Key, BLOCK_THREADS, ITEMS_PER_THREAD> BlockExchangeKeys;
-
-    /// BlockExchange utility type for values
-    typedef BlockExchange<Value, BLOCK_THREADS, ITEMS_PER_THREAD> BlockExchangeValues;
-
-    /// Shared memory storage layout type
-    struct _TempStorage
-    {
-        union
-        {
-            typename BlockRadixRank::TempStorage          ranking_storage;
-            typename BlockExchangeKeys::TempStorage        exchange_keys;
-            typename BlockExchangeValues::TempStorage      exchange_values;
-        };
-    };
-
-    /******************************************************************************
-     * Utility methods
-     ******************************************************************************/
-
-    /// Internal storage allocator
-    __device__ __forceinline__ _TempStorage& PrivateStorage()
-    {
-        __shared__ _TempStorage private_storage;
-        return private_storage;
-    }
-
-
-    /******************************************************************************
-     * Thread fields
-     ******************************************************************************/
-
-    /// Shared storage reference
-    _TempStorage &temp_storage;
-
-    /// Linear thread-id
-    int linear_tid;
-
-
-public:
-
-    /// \smemstorage{BlockScan}
-    struct TempStorage : Uninitialized<_TempStorage> {};
-
-
-    /******************************************************************//**
-     * \name Collective constructors
-     *********************************************************************/
-    //@{
-
-    /**
-     * \brief Collective constructor for 1D thread blocks using a private static allocation of shared memory as temporary storage.  Threads are identified using <tt>threadIdx.x</tt>.
-     */
-    __device__ __forceinline__ BlockRadixSort()
-    :
-        temp_storage(PrivateStorage()),
-        linear_tid(threadIdx.x)
-    {}
-
-
-    /**
-     * \brief Collective constructor for 1D thread blocks using the specified memory allocation as temporary storage.  Threads are identified using <tt>threadIdx.x</tt>.
-     */
-    __device__ __forceinline__ BlockRadixSort(
-        TempStorage &temp_storage)             ///< [in] Reference to memory allocation having layout type TempStorage
-    :
-        temp_storage(temp_storage.Alias()),
-        linear_tid(threadIdx.x)
-    {}
-
-
-    /**
-     * \brief Collective constructor using a private static allocation of shared memory as temporary storage.  Each thread is identified using the supplied linear thread identifier
-     */
-    __device__ __forceinline__ BlockRadixSort(
-        int linear_tid)                        ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
-    :
-        temp_storage(PrivateStorage()),
-        linear_tid(linear_tid)
-    {}
-
-
-    /**
-     * \brief Collective constructor using the specified memory allocation as temporary storage.  Each thread is identified using the supplied linear thread identifier.
-     */
-    __device__ __forceinline__ BlockRadixSort(
-        TempStorage &temp_storage,             ///< [in] Reference to memory allocation having layout type TempStorage
-        int linear_tid)                        ///< [in] <b>[optional]</b> A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
-    :
-        temp_storage(temp_storage.Alias()),
-        linear_tid(linear_tid)
-    {}
-
-
-
-    //@}  end member group
-    /******************************************************************//**
-     * \name Sorting (blocked arrangements)
-     *********************************************************************/
-    //@{
-
-    /**
-     * \brief Performs a block-wide radix sort over a [<em>blocked arrangement</em>](index.html#sec5sec4) of keys.
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates a sort of 512 integer keys that
-     * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
-     * where each thread owns 4 consecutive keys.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize BlockRadixSort for 128 threads owning 4 integer keys each
-     *     typedef cub::BlockRadixSort<int, 128, 4> BlockRadixSort;
-     *
-     *     // Allocate shared memory for BlockRadixSort
-     *     __shared__ typename BlockRadixSort::TempStorage temp_storage;
-     *
-     *     // Obtain a segment of consecutive items that are blocked across threads
-     *     int thread_keys[4];
-     *     ...
-     *
-     *     // Collectively sort the keys
-     *     BlockRadixSort(temp_storage).Sort(thread_keys);
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_keys across the block of threads is
-     * <tt>{ [0,511,1,510], [2,509,3,508], [4,507,5,506], ..., [254,257,255,256] }</tt>.
-     * The corresponding output \p thread_keys in those threads will be
-     * <tt>{ [0,1,2,3], [4,5,6,7], [8,9,10,11], ..., [508,509,510,511] }</tt>.
-     */
-    __device__ __forceinline__ void Sort(
-        Key     (&keys)[ITEMS_PER_THREAD],          ///< [in-out] Keys to sort
-        int     begin_bit   = 0,                    ///< [in] <b>[optional]</b> The beginning (least-significant) bit index needed for key comparison
-        int     end_bit     = sizeof(Key) * 8)      ///< [in] <b>[optional]</b> The past-the-end (most-significant) bit index needed for key comparison
-    {
-        UnsignedBits (&unsigned_keys)[ITEMS_PER_THREAD] =
-            reinterpret_cast<UnsignedBits (&)[ITEMS_PER_THREAD]>(keys);
-
-        // Twiddle bits if necessary
-        #pragma unroll
-        for (int KEY = 0; KEY < ITEMS_PER_THREAD; KEY++)
-        {
-            unsigned_keys[KEY] = KeyTraits::TwiddleIn(unsigned_keys[KEY]);
-        }
-
-        // Radix sorting passes
-        while (true)
-        {
-            // Rank the blocked keys
-            int ranks[ITEMS_PER_THREAD];
-            BlockRadixRank(temp_storage.ranking_storage, linear_tid).RankKeys(unsigned_keys, ranks, begin_bit);
-            begin_bit += RADIX_BITS;
-
-            __syncthreads();
-
-            // Exchange keys through shared memory in blocked arrangement
-            BlockExchangeKeys(temp_storage.exchange_keys, linear_tid).ScatterToBlocked(keys, ranks);
-
-            // Quit if done
-            if (begin_bit >= end_bit) break;
-
-            __syncthreads();
-        }
-
-        // Untwiddle bits if necessary
-        #pragma unroll
-        for (int KEY = 0; KEY < ITEMS_PER_THREAD; KEY++)
-        {
-            unsigned_keys[KEY] = KeyTraits::TwiddleOut(unsigned_keys[KEY]);
-        }
-    }
-
-
-    /**
-     * \brief Performs a block-wide radix sort across a [<em>blocked arrangement</em>](index.html#sec5sec4) of keys and values.
-     *
-     * BlockRadixSort can only accommodate one associated tile of values. To "truck along"
-     * more than one tile of values, simply perform a key-value sort of the keys paired
-     * with a temporary value array that enumerates the key indices.  The reordered indices
-     * can then be used as a gather-vector for exchanging other associated tile data through
-     * shared memory.
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates a sort of 512 integer keys and values that
-     * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
-     * where each thread owns 4 consecutive pairs.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize BlockRadixSort for 128 threads owning 4 integer keys and values each
-     *     typedef cub::BlockRadixSort<int, 128, 4, int> BlockRadixSort;
-     *
-     *     // Allocate shared memory for BlockRadixSort
-     *     __shared__ typename BlockRadixSort::TempStorage temp_storage;
-     *
-     *     // Obtain a segment of consecutive items that are blocked across threads
-     *     int thread_keys[4];
-     *     int thread_values[4];
-     *     ...
-     *
-     *     // Collectively sort the keys and values among block threads
-     *     BlockRadixSort(temp_storage).Sort(thread_keys, thread_values);
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_keys across the block of threads is
-     * <tt>{ [0,511,1,510], [2,509,3,508], [4,507,5,506], ..., [254,257,255,256] }</tt>.  The
-     * corresponding output \p thread_keys in those threads will be
-     * <tt>{ [0,1,2,3], [4,5,6,7], [8,9,10,11], ..., [508,509,510,511] }</tt>.
-     *
-     */
-    __device__ __forceinline__ void Sort(
-        Key     (&keys)[ITEMS_PER_THREAD],          ///< [in-out] Keys to sort
-        Value   (&values)[ITEMS_PER_THREAD],        ///< [in-out] Values to sort
-        int     begin_bit   = 0,                    ///< [in] <b>[optional]</b> The beginning (least-significant) bit index needed for key comparison
-        int     end_bit     = sizeof(Key) * 8)      ///< [in] <b>[optional]</b> The past-the-end (most-significant) bit index needed for key comparison
-    {
-        UnsignedBits (&unsigned_keys)[ITEMS_PER_THREAD] =
-            reinterpret_cast<UnsignedBits (&)[ITEMS_PER_THREAD]>(keys);
-
-        // Twiddle bits if necessary
-        #pragma unroll
-        for (int KEY = 0; KEY < ITEMS_PER_THREAD; KEY++)
-        {
-            unsigned_keys[KEY] = KeyTraits::TwiddleIn(unsigned_keys[KEY]);
-        }
-
-        // Radix sorting passes
-        while (true)
-        {
-            // Rank the blocked keys
-            int ranks[ITEMS_PER_THREAD];
-            BlockRadixRank(temp_storage.ranking_storage, linear_tid).RankKeys(unsigned_keys, ranks, begin_bit);
-            begin_bit += RADIX_BITS;
-
-            __syncthreads();
-
-            // Exchange keys through shared memory in blocked arrangement
-            BlockExchangeKeys(temp_storage.exchange_keys, linear_tid).ScatterToBlocked(keys, ranks);
-
-            __syncthreads();
-
-            // Exchange values through shared memory in blocked arrangement
-            BlockExchangeValues(temp_storage.exchange_values, linear_tid).ScatterToBlocked(values, ranks);
-
-            // Quit if done
-            if (begin_bit >= end_bit) break;
-
-            __syncthreads();
-        }
-
-        // Untwiddle bits if necessary
-        #pragma unroll
-        for (int KEY = 0; KEY < ITEMS_PER_THREAD; KEY++)
-        {
-            unsigned_keys[KEY] = KeyTraits::TwiddleOut(unsigned_keys[KEY]);
-        }
-    }
-
-
-    //@}  end member group
-    /******************************************************************//**
-     * \name Sorting (blocked arrangement -> striped arrangement)
-     *********************************************************************/
-    //@{
-
-
-    /**
-     * \brief Performs a radix sort across a [<em>blocked arrangement</em>](index.html#sec5sec4) of keys, leaving them in a [<em>striped arrangement</em>](index.html#sec5sec4).
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates a sort of 512 integer keys that
-     * are initially partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
-     * where each thread owns 4 consecutive keys.  The final partitioning is striped.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize BlockRadixSort for 128 threads owning 4 integer keys each
-     *     typedef cub::BlockRadixSort<int, 128, 4> BlockRadixSort;
-     *
-     *     // Allocate shared memory for BlockRadixSort
-     *     __shared__ typename BlockRadixSort::TempStorage temp_storage;
-     *
-     *     // Obtain a segment of consecutive items that are blocked across threads
-     *     int thread_keys[4];
-     *     ...
-     *
-     *     // Collectively sort the keys
-     *     BlockRadixSort(temp_storage).SortBlockedToStriped(thread_keys);
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_keys across the block of threads is
-     * <tt>{ [0,511,1,510], [2,509,3,508], [4,507,5,506], ..., [254,257,255,256] }</tt>.  The
-     * corresponding output \p thread_keys in those threads will be
-     * <tt>{ [0,128,256,384], [1,129,257,385], [2,130,258,386], ..., [127,255,383,511] }</tt>.
-     *
-     */
-    __device__ __forceinline__ void SortBlockedToStriped(
-        Key     (&keys)[ITEMS_PER_THREAD],          ///< [in-out] Keys to sort
-        int     begin_bit   = 0,                    ///< [in] <b>[optional]</b> The beginning (least-significant) bit index needed for key comparison
-        int     end_bit     = sizeof(Key) * 8)      ///< [in] <b>[optional]</b> The past-the-end (most-significant) bit index needed for key comparison
-    {
-        UnsignedBits (&unsigned_keys)[ITEMS_PER_THREAD] =
-            reinterpret_cast<UnsignedBits (&)[ITEMS_PER_THREAD]>(keys);
-
-        // Twiddle bits if necessary
-        #pragma unroll
-        for (int KEY = 0; KEY < ITEMS_PER_THREAD; KEY++)
-        {
-            unsigned_keys[KEY] = KeyTraits::TwiddleIn(unsigned_keys[KEY]);
-        }
-
-        // Radix sorting passes
-        while (true)
-        {
-            // Rank the blocked keys
-            int ranks[ITEMS_PER_THREAD];
-            BlockRadixRank(temp_storage.ranking_storage, linear_tid).RankKeys(unsigned_keys, ranks, begin_bit);
-            begin_bit += RADIX_BITS;
-
-            __syncthreads();
-
-            // Check if this is the last pass
-            if (begin_bit >= end_bit)
-            {
-                // Last pass exchanges keys through shared memory in striped arrangement
-                BlockExchangeKeys(temp_storage.exchange_keys, linear_tid).ScatterToStriped(keys, ranks);
-
-                // Quit
-                break;
-            }
-
-            // Exchange keys through shared memory in blocked arrangement
-            BlockExchangeKeys(temp_storage.exchange_keys, linear_tid).ScatterToBlocked(keys, ranks);
-
-            __syncthreads();
-        }
-
-        // Untwiddle bits if necessary
-        #pragma unroll
-        for (int KEY = 0; KEY < ITEMS_PER_THREAD; KEY++)
-        {
-            unsigned_keys[KEY] = KeyTraits::TwiddleOut(unsigned_keys[KEY]);
-        }
-    }
-
-
-    /**
-     * \brief Performs a radix sort across a [<em>blocked arrangement</em>](index.html#sec5sec4) of keys and values, leaving them in a [<em>striped arrangement</em>](index.html#sec5sec4).
-     *
-     * BlockRadixSort can only accommodate one associated tile of values. To "truck along"
-     * more than one tile of values, simply perform a key-value sort of the keys paired
-     * with a temporary value array that enumerates the key indices.  The reordered indices
-     * can then be used as a gather-vector for exchanging other associated tile data through
-     * shared memory.
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates a sort of 512 integer keys and values that
-     * are initially partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
-     * where each thread owns 4 consecutive pairs.  The final partitioning is striped.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize BlockRadixSort for 128 threads owning 4 integer keys and values each
-     *     typedef cub::BlockRadixSort<int, 128, 4, int> BlockRadixSort;
-     *
-     *     // Allocate shared memory for BlockRadixSort
-     *     __shared__ typename BlockRadixSort::TempStorage temp_storage;
-     *
-     *     // Obtain a segment of consecutive items that are blocked across threads
-     *     int thread_keys[4];
-     *     int thread_values[4];
-     *     ...
-     *
-     *     // Collectively sort the keys and values among block threads
-     *     BlockRadixSort(temp_storage).SortBlockedToStriped(thread_keys, thread_values);
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_keys across the block of threads is
-     * <tt>{ [0,511,1,510], [2,509,3,508], [4,507,5,506], ..., [254,257,255,256] }</tt>.  The
-     * corresponding output \p thread_keys in those threads will be
-     * <tt>{ [0,128,256,384], [1,129,257,385], [2,130,258,386], ..., [127,255,383,511] }</tt>.
-     *
-     */
-    __device__ __forceinline__ void SortBlockedToStriped(
-        Key     (&keys)[ITEMS_PER_THREAD],          ///< [in-out] Keys to sort
-        Value   (&values)[ITEMS_PER_THREAD],        ///< [in-out] Values to sort
-        int     begin_bit   = 0,                    ///< [in] <b>[optional]</b> The beginning (least-significant) bit index needed for key comparison
-        int     end_bit     = sizeof(Key) * 8)      ///< [in] <b>[optional]</b> The past-the-end (most-significant) bit index needed for key comparison
-    {
-        UnsignedBits (&unsigned_keys)[ITEMS_PER_THREAD] =
-            reinterpret_cast<UnsignedBits (&)[ITEMS_PER_THREAD]>(keys);
-
-        // Twiddle bits if necessary
-        #pragma unroll
-        for (int KEY = 0; KEY < ITEMS_PER_THREAD; KEY++)
-        {
-            unsigned_keys[KEY] = KeyTraits::TwiddleIn(unsigned_keys[KEY]);
-        }
-
-        // Radix sorting passes
-        while (true)
-        {
-            // Rank the blocked keys
-            int ranks[ITEMS_PER_THREAD];
-            BlockRadixRank(temp_storage.ranking_storage, linear_tid).RankKeys(unsigned_keys, ranks, begin_bit);
-            begin_bit += RADIX_BITS;
-
-            __syncthreads();
-
-            // Check if this is the last pass
-            if (begin_bit >= end_bit)
-            {
-                // Last pass exchanges keys through shared memory in striped arrangement
-                BlockExchangeKeys(temp_storage.exchange_keys, linear_tid).ScatterToStriped(keys, ranks);
-
-                __syncthreads();
-
-                // Last pass exchanges through shared memory in striped arrangement
-                BlockExchangeValues(temp_storage.exchange_values, linear_tid).ScatterToStriped(values, ranks);
-
-                // Quit
-                break;
-            }
-
-            // Exchange keys through shared memory in blocked arrangement
-            BlockExchangeKeys(temp_storage.exchange_keys, linear_tid).ScatterToBlocked(keys, ranks);
-
-            __syncthreads();
-
-            // Exchange values through shared memory in blocked arrangement
-            BlockExchangeValues(temp_storage.exchange_values, linear_tid).ScatterToBlocked(values, ranks);
-
-            __syncthreads();
-        }
-
-        // Untwiddle bits if necessary
-        #pragma unroll
-        for (int KEY = 0; KEY < ITEMS_PER_THREAD; KEY++)
-        {
-            unsigned_keys[KEY] = KeyTraits::TwiddleOut(unsigned_keys[KEY]);
-        }
-    }
-
-
-    //@}  end member group
-
-};
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
-
diff --git a/lib/kokkos/TPL/cub/block/block_raking_layout.cuh b/lib/kokkos/TPL/cub/block/block_raking_layout.cuh
deleted file mode 100644
index 878a786cd9..0000000000
--- a/lib/kokkos/TPL/cub/block/block_raking_layout.cuh
+++ /dev/null
@@ -1,145 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * cub::BlockRakingLayout provides a conflict-free shared memory layout abstraction for warp-raking across thread block data.
- */
-
-
-#pragma once
-
-#include "../util_macro.cuh"
-#include "../util_arch.cuh"
-#include "../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-/**
- * \brief BlockRakingLayout provides a conflict-free shared memory layout abstraction for raking across thread block data.    ![](raking.png)
- * \ingroup BlockModule
- *
- * \par Overview
- * This type facilitates a shared memory usage pattern where a block of CUDA
- * threads places elements into shared memory and then reduces the active
- * parallelism to one "raking" warp of threads for serially aggregating consecutive
- * sequences of shared items.  Padding is inserted to eliminate bank conflicts
- * (for most data types).
- *
- * \tparam T                    The data type to be exchanged.
- * \tparam BLOCK_THREADS        The thread block size in threads.
- * \tparam BLOCK_STRIPS         When strip-mining, the number of threadblock-strips per tile
- */
-template <
-    typename    T,
-    int         BLOCK_THREADS,
-    int         BLOCK_STRIPS = 1>
-struct BlockRakingLayout
-{
-    //---------------------------------------------------------------------
-    // Constants and typedefs
-    //---------------------------------------------------------------------
-
-    enum
-    {
-        /// The total number of elements that need to be cooperatively reduced
-        SHARED_ELEMENTS =
-            BLOCK_THREADS * BLOCK_STRIPS,
-
-        /// Maximum number of warp-synchronous raking threads
-        MAX_RAKING_THREADS =
-            CUB_MIN(BLOCK_THREADS, PtxArchProps::WARP_THREADS),
-
-        /// Number of raking elements per warp-synchronous raking thread (rounded up)
-        SEGMENT_LENGTH =
-            (SHARED_ELEMENTS + MAX_RAKING_THREADS - 1) / MAX_RAKING_THREADS,
-
-        /// Never use a raking thread that will have no valid data (e.g., when BLOCK_THREADS is 62 and SEGMENT_LENGTH is 2, we should only use 31 raking threads)
-        RAKING_THREADS =
-            (SHARED_ELEMENTS + SEGMENT_LENGTH - 1) / SEGMENT_LENGTH,
-
-        /// Pad each segment length with one element if it evenly divides the number of banks
-        SEGMENT_PADDING =
-            (PtxArchProps::SMEM_BANKS % SEGMENT_LENGTH == 0) ? 1 : 0,
-
-        /// Total number of elements in the raking grid
-        GRID_ELEMENTS =
-            RAKING_THREADS * (SEGMENT_LENGTH + SEGMENT_PADDING),
-
-        /// Whether or not we need bounds checking during raking (the number of reduction elements is not a multiple of the warp size)
-        UNGUARDED =
-            (SHARED_ELEMENTS % RAKING_THREADS == 0),
-    };
-
-
-    /**
-     * \brief Shared memory storage type
-     */
-    typedef T TempStorage[BlockRakingLayout::GRID_ELEMENTS];
-
-
-    /**
-     * \brief Returns the location for the calling thread to place data into the grid
-     */
-    static __device__ __forceinline__ T* PlacementPtr(
-        TempStorage &temp_storage,
-        int linear_tid,
-        int block_strip = 0)
-    {
-        // Offset for partial
-        unsigned int offset = (block_strip * BLOCK_THREADS) + linear_tid;
-
-        // Add in one padding element for every segment
-        if (SEGMENT_PADDING > 0)
-        {
-            offset += offset / SEGMENT_LENGTH;
-        }
-
-        // Incorporating a block of padding partials every shared memory segment
-        return temp_storage + offset;
-    }
-
-
-    /**
-     * \brief Returns the location for the calling thread to begin sequential raking
-     */
-    static __device__ __forceinline__ T* RakingPtr(
-        TempStorage &temp_storage,
-        int linear_tid)
-    {
-        return temp_storage + (linear_tid * (SEGMENT_LENGTH + SEGMENT_PADDING));
-    }
-};
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
-
diff --git a/lib/kokkos/TPL/cub/block/block_reduce.cuh b/lib/kokkos/TPL/cub/block/block_reduce.cuh
deleted file mode 100644
index ffdff73775..0000000000
--- a/lib/kokkos/TPL/cub/block/block_reduce.cuh
+++ /dev/null
@@ -1,563 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * The cub::BlockReduce class provides [<em>collective</em>](index.html#sec0) methods for computing a parallel reduction of items partitioned across a CUDA thread block.
- */
-
-#pragma once
-
-#include "specializations/block_reduce_raking.cuh"
-#include "specializations/block_reduce_warp_reductions.cuh"
-#include "../util_type.cuh"
-#include "../thread/thread_operators.cuh"
-#include "../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-
-/******************************************************************************
- * Algorithmic variants
- ******************************************************************************/
-
-/**
- * BlockReduceAlgorithm enumerates alternative algorithms for parallel
- * reduction across a CUDA threadblock.
- */
-enum BlockReduceAlgorithm
-{
-
-    /**
-     * \par Overview
-     * An efficient "raking" reduction algorithm.  Execution is comprised of
-     * three phases:
-     * -# Upsweep sequential reduction in registers (if threads contribute more
-     *    than one input each).  Each thread then places the partial reduction
-     *    of its item(s) into shared memory.
-     * -# Upsweep sequential reduction in shared memory.  Threads within a
-     *    single warp rake across segments of shared partial reductions.
-     * -# A warp-synchronous Kogge-Stone style reduction within the raking warp.
-     *
-     * \par
-     * \image html block_reduce.png
-     * <div class="centercaption">\p BLOCK_REDUCE_RAKING data flow for a hypothetical 16-thread threadblock and 4-thread raking warp.</div>
-     *
-     * \par Performance Considerations
-     * - Although this variant may suffer longer turnaround latencies when the
-     *   GPU is under-occupied, it can often provide higher overall throughput
-     *   across the GPU when suitably occupied.
-     */
-    BLOCK_REDUCE_RAKING,
-
-
-    /**
-     * \par Overview
-     * A quick "tiled warp-reductions" reduction algorithm.  Execution is
-     * comprised of four phases:
-     * -# Upsweep sequential reduction in registers (if threads contribute more
-     *    than one input each).  Each thread then places the partial reduction
-     *    of its item(s) into shared memory.
-     * -# Compute a shallow, but inefficient warp-synchronous Kogge-Stone style
-     *    reduction within each warp.
-     * -# A propagation phase where the warp reduction outputs in each warp are
-     *    updated with the aggregate from each preceding warp.
-     *
-     * \par
-     * \image html block_scan_warpscans.png
-     * <div class="centercaption">\p BLOCK_REDUCE_WARP_REDUCTIONS data flow for a hypothetical 16-thread threadblock and 4-thread raking warp.</div>
-     *
-     * \par Performance Considerations
-     * - Although this variant may suffer lower overall throughput across the
-     *   GPU because due to a heavy reliance on inefficient warp-reductions, it
-     *   can often provide lower turnaround latencies when the GPU is
-     *   under-occupied.
-     */
-    BLOCK_REDUCE_WARP_REDUCTIONS,
-};
-
-
-/******************************************************************************
- * Block reduce
- ******************************************************************************/
-
-/**
- * \brief The BlockReduce class provides [<em>collective</em>](index.html#sec0) methods for computing a parallel reduction of items partitioned across a CUDA thread block. ![](reduce_logo.png)
- * \ingroup BlockModule
- *
- * \par Overview
- * A <a href="http://en.wikipedia.org/wiki/Reduce_(higher-order_function)"><em>reduction</em></a> (or <em>fold</em>)
- * uses a binary combining operator to compute a single aggregate from a list of input elements.
- *
- * \par
- * Optionally, BlockReduce can be specialized by algorithm to accommodate different latency/throughput workload profiles:
- *   -# <b>cub::BLOCK_REDUCE_RAKING</b>.  An efficient "raking" reduction algorithm. [More...](\ref cub::BlockReduceAlgorithm)
- *   -# <b>cub::BLOCK_REDUCE_WARP_REDUCTIONS</b>.  A quick "tiled warp-reductions" reduction algorithm. [More...](\ref cub::BlockReduceAlgorithm)
- *
- * \tparam T                Data type being reduced
- * \tparam BLOCK_THREADS    The thread block size in threads
- * \tparam ALGORITHM        <b>[optional]</b> cub::BlockReduceAlgorithm enumerator specifying the underlying algorithm to use (default: cub::BLOCK_REDUCE_RAKING)
- *
- * \par Performance Considerations
- * - Very efficient (only one synchronization barrier).
- * - Zero bank conflicts for most types.
- * - Computation is slightly more efficient (i.e., having lower instruction overhead) for:
- *   - Summation (<b><em>vs.</em></b> generic reduction)
- *   - \p BLOCK_THREADS is a multiple of the architecture's warp size
- *   - Every thread has a valid input (i.e., full <b><em>vs.</em></b> partial-tiles)
- * - See cub::BlockReduceAlgorithm for performance details regarding algorithmic alternatives
- *
- * \par A Simple Example
- * \blockcollective{BlockReduce}
- * \par
- * The code snippet below illustrates a sum reduction of 512 integer items that
- * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
- * where each thread owns 4 consecutive items.
- * \par
- * \code
- * #include <cub/cub.cuh>
- *
- * __global__ void ExampleKernel(...)
- * {
- *     // Specialize BlockReduce for 128 threads on type int
- *     typedef cub::BlockReduce<int, 128> BlockReduce;
- *
- *     // Allocate shared memory for BlockReduce
- *     __shared__ typename BlockReduce::TempStorage temp_storage;
- *
- *     // Obtain a segment of consecutive items that are blocked across threads
- *     int thread_data[4];
- *     ...
- *
- *     // Compute the block-wide sum for thread0
- *     int aggregate = BlockReduce(temp_storage).Sum(thread_data);
- *
- * \endcode
- *
- */
-template <
-    typename                T,
-    int                     BLOCK_THREADS,
-    BlockReduceAlgorithm    ALGORITHM = BLOCK_REDUCE_RAKING>
-class BlockReduce
-{
-private:
-
-    /******************************************************************************
-     * Constants and typedefs
-     ******************************************************************************/
-
-    /// Internal specialization.
-    typedef typename If<(ALGORITHM == BLOCK_REDUCE_WARP_REDUCTIONS),
-        BlockReduceWarpReductions<T, BLOCK_THREADS>,
-        BlockReduceRaking<T, BLOCK_THREADS> >::Type InternalBlockReduce;
-
-    /// Shared memory storage layout type for BlockReduce
-    typedef typename InternalBlockReduce::TempStorage _TempStorage;
-
-
-    /******************************************************************************
-     * Utility methods
-     ******************************************************************************/
-
-    /// Internal storage allocator
-    __device__ __forceinline__ _TempStorage& PrivateStorage()
-    {
-        __shared__ _TempStorage private_storage;
-        return private_storage;
-    }
-
-
-    /******************************************************************************
-     * Thread fields
-     ******************************************************************************/
-
-    /// Shared storage reference
-    _TempStorage &temp_storage;
-
-    /// Linear thread-id
-    int linear_tid;
-
-
-public:
-
-    /// \smemstorage{BlockReduce}
-    struct TempStorage : Uninitialized<_TempStorage> {};
-
-
-    /******************************************************************//**
-     * \name Collective constructors
-     *********************************************************************/
-    //@{
-
-    /**
-     * \brief Collective constructor for 1D thread blocks using a private static allocation of shared memory as temporary storage.  Threads are identified using <tt>threadIdx.x</tt>.
-     */
-    __device__ __forceinline__ BlockReduce()
-    :
-        temp_storage(PrivateStorage()),
-        linear_tid(threadIdx.x)
-    {}
-
-
-    /**
-     * \brief Collective constructor for 1D thread blocks using the specified memory allocation as temporary storage.  Threads are identified using <tt>threadIdx.x</tt>.
-     */
-    __device__ __forceinline__ BlockReduce(
-        TempStorage &temp_storage)             ///< [in] Reference to memory allocation having layout type TempStorage
-    :
-        temp_storage(temp_storage.Alias()),
-        linear_tid(threadIdx.x)
-    {}
-
-
-    /**
-     * \brief Collective constructor using a private static allocation of shared memory as temporary storage.  Each thread is identified using the supplied linear thread identifier
-     */
-    __device__ __forceinline__ BlockReduce(
-        int linear_tid)                        ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
-    :
-        temp_storage(PrivateStorage()),
-        linear_tid(linear_tid)
-    {}
-
-
-    /**
-     * \brief Collective constructor using the specified memory allocation as temporary storage.  Each thread is identified using the supplied linear thread identifier.
-     */
-    __device__ __forceinline__ BlockReduce(
-        TempStorage &temp_storage,             ///< [in] Reference to memory allocation having layout type TempStorage
-        int linear_tid)                        ///< [in] <b>[optional]</b> A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
-    :
-        temp_storage(temp_storage.Alias()),
-        linear_tid(linear_tid)
-    {}
-
-
-
-    //@}  end member group
-    /******************************************************************//**
-     * \name Generic reductions
-     *********************************************************************/
-    //@{
-
-
-    /**
-     * \brief Computes a block-wide reduction for thread<sub>0</sub> using the specified binary reduction functor.  Each thread contributes one input element.
-     *
-     * The return value is undefined in threads other than thread<sub>0</sub>.
-     *
-     * Supports non-commutative reduction operators.
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates a max reduction of 128 integer items that
-     * are partitioned across 128 threads.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize BlockReduce for 128 threads on type int
-     *     typedef cub::BlockReduce<int, 128> BlockReduce;
-     *
-     *     // Allocate shared memory for BlockReduce
-     *     __shared__ typename BlockReduce::TempStorage temp_storage;
-     *
-     *     // Each thread obtains an input item
-     *     int thread_data;
-     *     ...
-     *
-     *     // Compute the block-wide max for thread0
-     *     int aggregate = BlockReduce(temp_storage).Reduce(thread_data, cub::Max());
-     *
-     * \endcode
-     *
-     * \tparam ReductionOp          <b>[inferred]</b> Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     */
-    template <typename ReductionOp>
-    __device__ __forceinline__ T Reduce(
-        T               input,                      ///< [in] Calling thread's input
-        ReductionOp     reduction_op)               ///< [in] Binary reduction operator
-    {
-        return InternalBlockReduce(temp_storage, linear_tid).template Reduce<true>(input, BLOCK_THREADS, reduction_op);
-    }
-
-
-    /**
-     * \brief Computes a block-wide reduction for thread<sub>0</sub> using the specified binary reduction functor.  Each thread contributes an array of consecutive input elements.
-     *
-     * The return value is undefined in threads other than thread<sub>0</sub>.
-     *
-     * Supports non-commutative reduction operators.
-     *
-     * \blocked
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates a max reduction of 512 integer items that
-     * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
-     * where each thread owns 4 consecutive items.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize BlockReduce for 128 threads on type int
-     *     typedef cub::BlockReduce<int, 128> BlockReduce;
-     *
-     *     // Allocate shared memory for BlockReduce
-     *     __shared__ typename BlockReduce::TempStorage temp_storage;
-     *
-     *     // Obtain a segment of consecutive items that are blocked across threads
-     *     int thread_data[4];
-     *     ...
-     *
-     *     // Compute the block-wide max for thread0
-     *     int aggregate = BlockReduce(temp_storage).Reduce(thread_data, cub::Max());
-     *
-     * \endcode
-     *
-     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
-     * \tparam ReductionOp          <b>[inferred]</b> Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     */
-    template <
-        int ITEMS_PER_THREAD,
-        typename ReductionOp>
-    __device__ __forceinline__ T Reduce(
-        T               (&inputs)[ITEMS_PER_THREAD],    ///< [in] Calling thread's input segment
-        ReductionOp     reduction_op)                   ///< [in] Binary reduction operator
-    {
-        // Reduce partials
-        T partial = ThreadReduce(inputs, reduction_op);
-        return Reduce(partial, reduction_op);
-    }
-
-
-    /**
-     * \brief Computes a block-wide reduction for thread<sub>0</sub> using the specified binary reduction functor.  The first \p num_valid threads each contribute one input element.
-     *
-     * The return value is undefined in threads other than thread<sub>0</sub>.
-     *
-     * Supports non-commutative reduction operators.
-     *
-     * \blocked
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates a max reduction of a partially-full tile of integer items that
-     * are partitioned across 128 threads.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(int num_valid, ...)
-     * {
-     *     // Specialize BlockReduce for 128 threads on type int
-     *     typedef cub::BlockReduce<int, 128> BlockReduce;
-     *
-     *     // Allocate shared memory for BlockReduce
-     *     __shared__ typename BlockReduce::TempStorage temp_storage;
-     *
-     *     // Each thread obtains an input item
-     *     int thread_data;
-     *     if (threadIdx.x < num_valid) thread_data = ...
-     *
-     *     // Compute the block-wide max for thread0
-     *     int aggregate = BlockReduce(temp_storage).Reduce(thread_data, cub::Max(), num_valid);
-     *
-     * \endcode
-     *
-     * \tparam ReductionOp          <b>[inferred]</b> Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     */
-    template <typename ReductionOp>
-    __device__ __forceinline__ T Reduce(
-        T                   input,                  ///< [in] Calling thread's input
-        ReductionOp         reduction_op,           ///< [in] Binary reduction operator
-        int                 num_valid)              ///< [in] Number of threads containing valid elements (may be less than BLOCK_THREADS)
-    {
-        // Determine if we scan skip bounds checking
-        if (num_valid >= BLOCK_THREADS)
-        {
-            return InternalBlockReduce(temp_storage, linear_tid).template Reduce<true>(input, num_valid, reduction_op);
-        }
-        else
-        {
-            return InternalBlockReduce(temp_storage, linear_tid).template Reduce<false>(input, num_valid, reduction_op);
-        }
-    }
-
-
-    //@}  end member group
-    /******************************************************************//**
-     * \name Summation reductions
-     *********************************************************************/
-    //@{
-
-
-    /**
-     * \brief Computes a block-wide reduction for thread<sub>0</sub> using addition (+) as the reduction operator.  Each thread contributes one input element.
-     *
-     * The return value is undefined in threads other than thread<sub>0</sub>.
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates a sum reduction of 128 integer items that
-     * are partitioned across 128 threads.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize BlockReduce for 128 threads on type int
-     *     typedef cub::BlockReduce<int, 128> BlockReduce;
-     *
-     *     // Allocate shared memory for BlockReduce
-     *     __shared__ typename BlockReduce::TempStorage temp_storage;
-     *
-     *     // Each thread obtains an input item
-     *     int thread_data;
-     *     ...
-     *
-     *     // Compute the block-wide sum for thread0
-     *     int aggregate = BlockReduce(temp_storage).Sum(thread_data);
-     *
-     * \endcode
-     *
-     */
-    __device__ __forceinline__ T Sum(
-        T   input)                      ///< [in] Calling thread's input
-    {
-        return InternalBlockReduce(temp_storage, linear_tid).template Sum<true>(input, BLOCK_THREADS);
-    }
-
-    /**
-     * \brief Computes a block-wide reduction for thread<sub>0</sub> using addition (+) as the reduction operator.  Each thread contributes an array of consecutive input elements.
-     *
-     * The return value is undefined in threads other than thread<sub>0</sub>.
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates a sum reduction of 512 integer items that
-     * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
-     * where each thread owns 4 consecutive items.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize BlockReduce for 128 threads on type int
-     *     typedef cub::BlockReduce<int, 128> BlockReduce;
-     *
-     *     // Allocate shared memory for BlockReduce
-     *     __shared__ typename BlockReduce::TempStorage temp_storage;
-     *
-     *     // Obtain a segment of consecutive items that are blocked across threads
-     *     int thread_data[4];
-     *     ...
-     *
-     *     // Compute the block-wide sum for thread0
-     *     int aggregate = BlockReduce(temp_storage).Sum(thread_data);
-     *
-     * \endcode
-     *
-     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
-     */
-    template <int ITEMS_PER_THREAD>
-    __device__ __forceinline__ T Sum(
-        T   (&inputs)[ITEMS_PER_THREAD])    ///< [in] Calling thread's input segment
-    {
-        // Reduce partials
-        T partial = ThreadReduce(inputs, cub::Sum());
-        return Sum(partial);
-    }
-
-
-    /**
-     * \brief Computes a block-wide reduction for thread<sub>0</sub> using addition (+) as the reduction operator.  The first \p num_valid threads each contribute one input element.
-     *
-     * The return value is undefined in threads other than thread<sub>0</sub>.
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates a sum reduction of a partially-full tile of integer items that
-     * are partitioned across 128 threads.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(int num_valid, ...)
-     * {
-     *     // Specialize BlockReduce for 128 threads on type int
-     *     typedef cub::BlockReduce<int, 128> BlockReduce;
-     *
-     *     // Allocate shared memory for BlockReduce
-     *     __shared__ typename BlockReduce::TempStorage temp_storage;
-     *
-     *     // Each thread obtains an input item (up to num_items)
-     *     int thread_data;
-     *     if (threadIdx.x < num_valid)
-     *         thread_data = ...
-     *
-     *     // Compute the block-wide sum for thread0
-     *     int aggregate = BlockReduce(temp_storage).Sum(thread_data, num_valid);
-     *
-     * \endcode
-     *
-     */
-    __device__ __forceinline__ T Sum(
-        T   input,                  ///< [in] Calling thread's input
-        int num_valid)              ///< [in] Number of threads containing valid elements (may be less than BLOCK_THREADS)
-    {
-        // Determine if we scan skip bounds checking
-        if (num_valid >= BLOCK_THREADS)
-        {
-            return InternalBlockReduce(temp_storage, linear_tid).template Sum<true>(input, num_valid);
-        }
-        else
-        {
-            return InternalBlockReduce(temp_storage, linear_tid).template Sum<false>(input, num_valid);
-        }
-    }
-
-
-    //@}  end member group
-};
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
-
diff --git a/lib/kokkos/TPL/cub/block/block_scan.cuh b/lib/kokkos/TPL/cub/block/block_scan.cuh
deleted file mode 100644
index 1c1a2dac81..0000000000
--- a/lib/kokkos/TPL/cub/block/block_scan.cuh
+++ /dev/null
@@ -1,2233 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * The cub::BlockScan class provides [<em>collective</em>](index.html#sec0) methods for computing a parallel prefix sum/scan of items partitioned across a CUDA thread block.
- */
-
-#pragma once
-
-#include "specializations/block_scan_raking.cuh"
-#include "specializations/block_scan_warp_scans.cuh"
-#include "../util_arch.cuh"
-#include "../util_type.cuh"
-#include "../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-/******************************************************************************
- * Algorithmic variants
- ******************************************************************************/
-
-/**
- * \brief BlockScanAlgorithm enumerates alternative algorithms for cub::BlockScan to compute a parallel prefix scan across a CUDA thread block.
- */
-enum BlockScanAlgorithm
-{
-
-    /**
-     * \par Overview
-     * An efficient "raking reduce-then-scan" prefix scan algorithm.  Execution is comprised of five phases:
-     * -# Upsweep sequential reduction in registers (if threads contribute more than one input each).  Each thread then places the partial reduction of its item(s) into shared memory.
-     * -# Upsweep sequential reduction in shared memory.  Threads within a single warp rake across segments of shared partial reductions.
-     * -# A warp-synchronous Kogge-Stone style exclusive scan within the raking warp.
-     * -# Downsweep sequential exclusive scan in shared memory.  Threads within a single warp rake across segments of shared partial reductions, seeded with the warp-scan output.
-     * -# Downsweep sequential scan in registers (if threads contribute more than one input), seeded with the raking scan output.
-     *
-     * \par
-     * \image html block_scan_raking.png
-     * <div class="centercaption">\p BLOCK_SCAN_RAKING data flow for a hypothetical 16-thread threadblock and 4-thread raking warp.</div>
-     *
-     * \par Performance Considerations
-     * - Although this variant may suffer longer turnaround latencies when the
-     *   GPU is under-occupied, it can often provide higher overall throughput
-     *   across the GPU when suitably occupied.
-     */
-    BLOCK_SCAN_RAKING,
-
-
-    /**
-     * \par Overview
-     * Similar to cub::BLOCK_SCAN_RAKING, but with fewer shared memory reads at
-     * the expense of higher register pressure.  Raking threads preserve their
-     * "upsweep" segment of values in registers while performing warp-synchronous
-     * scan, allowing the "downsweep" not to re-read them from shared memory.
-     */
-    BLOCK_SCAN_RAKING_MEMOIZE,
-
-
-    /**
-     * \par Overview
-     * A quick "tiled warpscans" prefix scan algorithm.  Execution is comprised of four phases:
-     * -# Upsweep sequential reduction in registers (if threads contribute more than one input each).  Each thread then places the partial reduction of its item(s) into shared memory.
-     * -# Compute a shallow, but inefficient warp-synchronous Kogge-Stone style scan within each warp.
-     * -# A propagation phase where the warp scan outputs in each warp are updated with the aggregate from each preceding warp.
-     * -# Downsweep sequential scan in registers (if threads contribute more than one input), seeded with the raking scan output.
-     *
-     * \par
-     * \image html block_scan_warpscans.png
-     * <div class="centercaption">\p BLOCK_SCAN_WARP_SCANS data flow for a hypothetical 16-thread threadblock and 4-thread raking warp.</div>
-     *
-     * \par Performance Considerations
-     * - Although this variant may suffer lower overall throughput across the
-     *   GPU because due to a heavy reliance on inefficient warpscans, it can
-     *   often provide lower turnaround latencies when the GPU is under-occupied.
-     */
-    BLOCK_SCAN_WARP_SCANS,
-};
-
-
-/******************************************************************************
- * Block scan
- ******************************************************************************/
-
-/**
- * \brief The BlockScan class provides [<em>collective</em>](index.html#sec0) methods for computing a parallel prefix sum/scan of items partitioned across a CUDA thread block. ![](block_scan_logo.png)
- * \ingroup BlockModule
- *
- * \par Overview
- * Given a list of input elements and a binary reduction operator, a [<em>prefix scan</em>](http://en.wikipedia.org/wiki/Prefix_sum)
- * produces an output list where each element is computed to be the reduction
- * of the elements occurring earlier in the input list.  <em>Prefix sum</em>
- * connotes a prefix scan with the addition operator. The term \em inclusive indicates
- * that the <em>i</em><sup>th</sup> output reduction incorporates the <em>i</em><sup>th</sup> input.
- * The term \em exclusive indicates the <em>i</em><sup>th</sup> input is not incorporated into
- * the <em>i</em><sup>th</sup> output reduction.
- *
- * \par
- * Optionally, BlockScan can be specialized by algorithm to accommodate different latency/throughput workload profiles:
- *   -# <b>cub::BLOCK_SCAN_RAKING</b>.  An efficient "raking reduce-then-scan" prefix scan algorithm. [More...](\ref cub::BlockScanAlgorithm)
- *   -# <b>cub::BLOCK_SCAN_WARP_SCANS</b>.  A quick "tiled warpscans" prefix scan algorithm. [More...](\ref cub::BlockScanAlgorithm)
- *
- * \tparam T                Data type being scanned
- * \tparam BLOCK_THREADS    The thread block size in threads
- * \tparam ALGORITHM        <b>[optional]</b> cub::BlockScanAlgorithm enumerator specifying the underlying algorithm to use (default: cub::BLOCK_SCAN_RAKING)
- *
- * \par A Simple Example
- * \blockcollective{BlockScan}
- * \par
- * The code snippet below illustrates an exclusive prefix sum of 512 integer items that
- * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
- * where each thread owns 4 consecutive items.
- * \par
- * \code
- * #include <cub/cub.cuh>
- *
- * __global__ void ExampleKernel(...)
- * {
- *     // Specialize BlockScan for 128 threads on type int
- *     typedef cub::BlockScan<int, 128> BlockScan;
- *
- *     // Allocate shared memory for BlockScan
- *     __shared__ typename BlockScan::TempStorage temp_storage;
- *
- *     // Obtain a segment of consecutive items that are blocked across threads
- *     int thread_data[4];
- *     ...
- *
- *     // Collectively compute the block-wide exclusive prefix sum
- *     BlockScan(temp_storage).ExclusiveSum(thread_data, thread_data);
- *
- * \endcode
- * \par
- * Suppose the set of input \p thread_data across the block of threads is
- * <tt>{ [1,1,1,1], [1,1,1,1], ..., [1,1,1,1] }</tt>.
- * The corresponding output \p thread_data in those threads will be
- * <tt>{ [0,1,2,3], [4,5,6,7], ..., [508,509,510,511] }</tt>.
- *
- * \par Performance Considerations
- * - Uses special instructions when applicable (e.g., warp \p SHFL)
- * - Uses synchronization-free communication between warp lanes when applicable
- * - Uses only one or two block-wide synchronization barriers (depending on
- *   algorithm selection)
- * - Zero bank conflicts for most types
- * - Computation is slightly more efficient (i.e., having lower instruction overhead) for:
- *   - Prefix sum variants (<b><em>vs.</em></b> generic scan)
- *   - Exclusive variants (<b><em>vs.</em></b> inclusive)
- *   - \p BLOCK_THREADS is a multiple of the architecture's warp size
- * - See cub::BlockScanAlgorithm for performance details regarding algorithmic alternatives
- *
- */
-template <
-    typename            T,
-    int                 BLOCK_THREADS,
-    BlockScanAlgorithm  ALGORITHM = BLOCK_SCAN_RAKING>
-class BlockScan
-{
-private:
-
-    /******************************************************************************
-     * Constants and typedefs
-     ******************************************************************************/
-
-    /**
-     * Ensure the template parameterization meets the requirements of the
-     * specified algorithm. Currently, the BLOCK_SCAN_WARP_SCANS policy
-     * cannot be used with threadblock sizes not a multiple of the
-     * architectural warp size.
-     */
-    static const BlockScanAlgorithm SAFE_ALGORITHM =
-        ((ALGORITHM == BLOCK_SCAN_WARP_SCANS) && (BLOCK_THREADS % PtxArchProps::WARP_THREADS != 0)) ?
-            BLOCK_SCAN_RAKING :
-            ALGORITHM;
-
-    /// Internal specialization.
-    typedef typename If<(SAFE_ALGORITHM == BLOCK_SCAN_WARP_SCANS),
-        BlockScanWarpScans<T, BLOCK_THREADS>,
-        BlockScanRaking<T, BLOCK_THREADS, (SAFE_ALGORITHM == BLOCK_SCAN_RAKING_MEMOIZE)> >::Type InternalBlockScan;
-
-
-    /// Shared memory storage layout type for BlockScan
-    typedef typename InternalBlockScan::TempStorage _TempStorage;
-
-
-    /******************************************************************************
-     * Thread fields
-     ******************************************************************************/
-
-    /// Shared storage reference
-    _TempStorage &temp_storage;
-
-    /// Linear thread-id
-    int linear_tid;
-
-
-    /******************************************************************************
-     * Utility methods
-     ******************************************************************************/
-
-    /// Internal storage allocator
-    __device__ __forceinline__ _TempStorage& PrivateStorage()
-    {
-        __shared__ _TempStorage private_storage;
-        return private_storage;
-    }
-
-
-public:
-
-    /// \smemstorage{BlockScan}
-    struct TempStorage : Uninitialized<_TempStorage> {};
-
-
-    /******************************************************************//**
-     * \name Collective constructors
-     *********************************************************************/
-    //@{
-
-    /**
-     * \brief Collective constructor for 1D thread blocks using a private static allocation of shared memory as temporary storage.  Threads are identified using <tt>threadIdx.x</tt>.
-     */
-    __device__ __forceinline__ BlockScan()
-    :
-        temp_storage(PrivateStorage()),
-        linear_tid(threadIdx.x)
-    {}
-
-
-    /**
-     * \brief Collective constructor for 1D thread blocks using the specified memory allocation as temporary storage.  Threads are identified using <tt>threadIdx.x</tt>.
-     */
-    __device__ __forceinline__ BlockScan(
-        TempStorage &temp_storage)             ///< [in] Reference to memory allocation having layout type TempStorage
-    :
-        temp_storage(temp_storage.Alias()),
-        linear_tid(threadIdx.x)
-    {}
-
-
-    /**
-     * \brief Collective constructor using a private static allocation of shared memory as temporary storage.  Each thread is identified using the supplied linear thread identifier
-     */
-    __device__ __forceinline__ BlockScan(
-        int linear_tid)                        ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
-    :
-        temp_storage(PrivateStorage()),
-        linear_tid(linear_tid)
-    {}
-
-
-    /**
-     * \brief Collective constructor using the specified memory allocation as temporary storage.  Each thread is identified using the supplied linear thread identifier.
-     */
-    __device__ __forceinline__ BlockScan(
-        TempStorage &temp_storage,             ///< [in] Reference to memory allocation having layout type TempStorage
-        int linear_tid)                        ///< [in] <b>[optional]</b> A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
-    :
-        temp_storage(temp_storage.Alias()),
-        linear_tid(linear_tid)
-    {}
-
-
-
-    //@}  end member group
-    /******************************************************************//**
-     * \name Exclusive prefix sum operations
-     *********************************************************************/
-    //@{
-
-
-    /**
-     * \brief Computes an exclusive block-wide prefix scan using addition (+) as the scan operator.  Each thread contributes one input element.
-     *
-     * \blocked
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates an exclusive prefix sum of 128 integer items that
-     * are partitioned across 128 threads.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize BlockScan for 128 threads on type int
-     *     typedef cub::BlockScan<int, 128> BlockScan;
-     *
-     *     // Allocate shared memory for BlockScan
-     *     __shared__ typename BlockScan::TempStorage temp_storage;
-     *
-     *     // Obtain input item for each thread
-     *     int thread_data;
-     *     ...
-     *
-     *     // Collectively compute the block-wide exclusive prefix sum
-     *     BlockScan(temp_storage).ExclusiveSum(thread_data, thread_data);
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_data across the block of threads is <tt>1, 1, ..., 1</tt>.  The
-     * corresponding output \p thread_data in those threads will be <tt>0, 1, ..., 127</tt>.
-     *
-     */
-    __device__ __forceinline__ void ExclusiveSum(
-        T               input,                          ///< [in] Calling thread's input item
-        T               &output)                        ///< [out] Calling thread's output item (may be aliased to \p input)
-    {
-        T block_aggregate;
-        InternalBlockScan(temp_storage, linear_tid).ExclusiveSum(input, output, block_aggregate);
-    }
-
-
-    /**
-     * \brief Computes an exclusive block-wide prefix scan using addition (+) as the scan operator.  Each thread contributes one input element.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
-     *
-     * \blocked
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates an exclusive prefix sum of 128 integer items that
-     * are partitioned across 128 threads.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize BlockScan for 128 threads on type int
-     *     typedef cub::BlockScan<int, 128> BlockScan;
-     *
-     *     // Allocate shared memory for BlockScan
-     *     __shared__ typename BlockScan::TempStorage temp_storage;
-     *
-     *     // Obtain input item for each thread
-     *     int thread_data;
-     *     ...
-     *
-     *     // Collectively compute the block-wide exclusive prefix sum
-     *     int block_aggregate;
-     *     BlockScan(temp_storage).ExclusiveSum(thread_data, thread_data, block_aggregate);
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_data across the block of threads is <tt>1, 1, ..., 1</tt>.  The
-     * corresponding output \p thread_data in those threads will be <tt>0, 1, ..., 127</tt>.
-     * Furthermore the value \p 128 will be stored in \p block_aggregate for all threads.
-     *
-     */
-    __device__ __forceinline__ void ExclusiveSum(
-        T               input,                          ///< [in] Calling thread's input item
-        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
-        T               &block_aggregate)               ///< [out] block-wide aggregate reduction of input items
-    {
-        InternalBlockScan(temp_storage, linear_tid).ExclusiveSum(input, output, block_aggregate);
-    }
-
-
-    /**
-     * \brief Computes an exclusive block-wide prefix scan using addition (+) as the scan operator.  Each thread contributes one input element.  Instead of using 0 as the block-wide prefix, the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
-     *
-     * The \p block_prefix_op functor must implement a member function <tt>T operator()(T block_aggregate)</tt>.
-     * The functor's input parameter \p block_aggregate is the same value also returned by the scan operation.
-     * The functor will be invoked by the first warp of threads in the block, however only the return value from
-     * <em>lane</em><sub>0</sub> is applied as the block-wide prefix.  Can be stateful.
-     *
-     * \blocked
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates a single thread block that progressively
-     * computes an exclusive prefix sum over multiple "tiles" of input using a
-     * prefix functor to maintain a running total between block-wide scans.  Each tile consists
-     * of 128 integer items that are partitioned across 128 threads.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * // A stateful callback functor that maintains a running prefix to be applied
-     * // during consecutive scan operations.
-     * struct BlockPrefixOp
-     * {
-     *     // Running prefix
-     *     int running_total;
-     *
-     *     // Constructor
-     *     __device__ BlockPrefixOp(int running_total) : running_total(running_total) {}
-     *
-     *     // Callback operator to be entered by the first warp of threads in the block.
-     *     // Thread-0 is responsible for returning a value for seeding the block-wide scan.
-     *     __device__ int operator()(int block_aggregate)
-     *     {
-     *         int old_prefix = running_total;
-     *         running_total += block_aggregate;
-     *         return old_prefix;
-     *     }
-     * };
-     *
-     * __global__ void ExampleKernel(int *d_data, int num_items, ...)
-     * {
-     *     // Specialize BlockScan for 128 threads
-     *     typedef cub::BlockScan<int, 128> BlockScan;
-     *
-     *     // Allocate shared memory for BlockScan
-     *     __shared__ typename BlockScan::TempStorage temp_storage;
-     *
-     *     // Initialize running total
-     *     BlockPrefixOp prefix_op(0);
-     *
-     *     // Have the block iterate over segments of items
-     *     for (int block_offset = 0; block_offset < num_items; block_offset += 128)
-     *     {
-     *         // Load a segment of consecutive items that are blocked across threads
-     *         int thread_data = d_data[block_offset];
-     *
-     *         // Collectively compute the block-wide exclusive prefix sum
-     *         int block_aggregate;
-     *         BlockScan(temp_storage).ExclusiveSum(
-     *             thread_data, thread_data, block_aggregate, prefix_op);
-     *         __syncthreads();
-     *
-     *         // Store scanned items to output segment
-     *         d_data[block_offset] = thread_data;
-     *     }
-     * \endcode
-     * \par
-     * Suppose the input \p d_data is <tt>1, 1, 1, 1, 1, 1, 1, 1, ...</tt>.
-     * The corresponding output for the first segment will be <tt>0, 1, ..., 127</tt>.
-     * The output for the second segment will be <tt>128, 129, ..., 255</tt>.  Furthermore,
-     * the value \p 128 will be stored in \p block_aggregate for all threads after each scan.
-     *
-     * \tparam BlockPrefixOp        <b>[inferred]</b> Call-back functor type having member <tt>T operator()(T block_aggregate)</tt>
-     */
-    template <typename BlockPrefixOp>
-    __device__ __forceinline__ void ExclusiveSum(
-        T               input,                          ///< [in] Calling thread's input item
-        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
-        T               &block_aggregate,               ///< [out] block-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
-        BlockPrefixOp   &block_prefix_op)               ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a block-wide prefix to be applied to all inputs.
-    {
-        InternalBlockScan(temp_storage, linear_tid).ExclusiveSum(input, output, block_aggregate, block_prefix_op);
-    }
-
-
-    //@}  end member group
-    /******************************************************************//**
-     * \name Exclusive prefix sum operations (multiple data per thread)
-     *********************************************************************/
-    //@{
-
-
-    /**
-     * \brief Computes an exclusive block-wide prefix scan using addition (+) as the scan operator.  Each thread contributes an array of consecutive input elements.
-     *
-     * \blocked
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates an exclusive prefix sum of 512 integer items that
-     * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
-     * where each thread owns 4 consecutive items.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize BlockScan for 128 threads on type int
-     *     typedef cub::BlockScan<int, 128> BlockScan;
-     *
-     *     // Allocate shared memory for BlockScan
-     *     __shared__ typename BlockScan::TempStorage temp_storage;
-     *
-     *     // Obtain a segment of consecutive items that are blocked across threads
-     *     int thread_data[4];
-     *     ...
-     *
-     *     // Collectively compute the block-wide exclusive prefix sum
-     *     BlockScan(temp_storage).ExclusiveSum(thread_data, thread_data);
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_data across the block of threads is <tt>{ [1,1,1,1], [1,1,1,1], ..., [1,1,1,1] }</tt>.  The
-     * corresponding output \p thread_data in those threads will be <tt>{ [0,1,2,3], [4,5,6,7], ..., [508,509,510,511] }</tt>.
-     *
-     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
-     */
-    template <int ITEMS_PER_THREAD>
-    __device__ __forceinline__ void ExclusiveSum(
-        T                 (&input)[ITEMS_PER_THREAD],   ///< [in] Calling thread's input items
-        T                 (&output)[ITEMS_PER_THREAD])  ///< [out] Calling thread's output items (may be aliased to \p input)
-    {
-        // Reduce consecutive thread items in registers
-        Sum scan_op;
-        T thread_partial = ThreadReduce(input, scan_op);
-
-        // Exclusive threadblock-scan
-        ExclusiveSum(thread_partial, thread_partial);
-
-        // Exclusive scan in registers with prefix
-        ThreadScanExclusive(input, output, scan_op, thread_partial);
-    }
-
-
-    /**
-     * \brief Computes an exclusive block-wide prefix scan using addition (+) as the scan operator.  Each thread contributes an array of consecutive input elements.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
-     *
-     * \blocked
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates an exclusive prefix sum of 512 integer items that
-     * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
-     * where each thread owns 4 consecutive items.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize BlockScan for 128 threads on type int
-     *     typedef cub::BlockScan<int, 128> BlockScan;
-     *
-     *     // Allocate shared memory for BlockScan
-     *     __shared__ typename BlockScan::TempStorage temp_storage;
-     *
-     *     // Obtain a segment of consecutive items that are blocked across threads
-     *     int thread_data[4];
-     *     ...
-     *
-     *     // Collectively compute the block-wide exclusive prefix sum
-     *     int block_aggregate;
-     *     BlockScan(temp_storage).ExclusiveSum(thread_data, thread_data, block_aggregate);
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_data across the block of threads is <tt>{ [1,1,1,1], [1,1,1,1], ..., [1,1,1,1] }</tt>.  The
-     * corresponding output \p thread_data in those threads will be <tt>{ [0,1,2,3], [4,5,6,7], ..., [508,509,510,511] }</tt>.
-     * Furthermore the value \p 512 will be stored in \p block_aggregate for all threads.
-     *
-     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
-     */
-    template <int ITEMS_PER_THREAD>
-    __device__ __forceinline__ void ExclusiveSum(
-        T                 (&input)[ITEMS_PER_THREAD],       ///< [in] Calling thread's input items
-        T                 (&output)[ITEMS_PER_THREAD],      ///< [out] Calling thread's output items (may be aliased to \p input)
-        T                 &block_aggregate)                 ///< [out] block-wide aggregate reduction of input items
-    {
-        // Reduce consecutive thread items in registers
-        Sum scan_op;
-        T thread_partial = ThreadReduce(input, scan_op);
-
-        // Exclusive threadblock-scan
-        ExclusiveSum(thread_partial, thread_partial, block_aggregate);
-
-        // Exclusive scan in registers with prefix
-        ThreadScanExclusive(input, output, scan_op, thread_partial);
-    }
-
-
-    /**
-     * \brief Computes an exclusive block-wide prefix scan using addition (+) as the scan operator.  Each thread contributes an array of consecutive input elements.  Instead of using 0 as the block-wide prefix, the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
-     *
-     * The \p block_prefix_op functor must implement a member function <tt>T operator()(T block_aggregate)</tt>.
-     * The functor's input parameter \p block_aggregate is the same value also returned by the scan operation.
-     * The functor will be invoked by the first warp of threads in the block, however only the return value from
-     * <em>lane</em><sub>0</sub> is applied as the block-wide prefix.  Can be stateful.
-     *
-     * \blocked
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates a single thread block that progressively
-     * computes an exclusive prefix sum over multiple "tiles" of input using a
-     * prefix functor to maintain a running total between block-wide scans.  Each tile consists
-     * of 512 integer items that are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4)
-     * across 128 threads where each thread owns 4 consecutive items.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * // A stateful callback functor that maintains a running prefix to be applied
-     * // during consecutive scan operations.
-     * struct BlockPrefixOp
-     * {
-     *     // Running prefix
-     *     int running_total;
-     *
-     *     // Constructor
-     *     __device__ BlockPrefixOp(int running_total) : running_total(running_total) {}
-     *
-     *     // Callback operator to be entered by the first warp of threads in the block.
-     *     // Thread-0 is responsible for returning a value for seeding the block-wide scan.
-     *     __device__ int operator()(int block_aggregate)
-     *     {
-     *         int old_prefix = running_total;
-     *         running_total += block_aggregate;
-     *         return old_prefix;
-     *     }
-     * };
-     *
-     * __global__ void ExampleKernel(int *d_data, int num_items, ...)
-     * {
-     *     // Specialize BlockLoad, BlockStore, and BlockScan for 128 threads, 4 ints per thread
-     *     typedef cub::BlockLoad<int*, 128, 4, BLOCK_LOAD_TRANSPOSE>   BlockLoad;
-     *     typedef cub::BlockStore<int*, 128, 4, BLOCK_STORE_TRANSPOSE> BlockStore;
-     *     typedef cub::BlockScan<int, 128>                             BlockScan;
-     *
-     *     // Allocate aliased shared memory for BlockLoad, BlockStore, and BlockScan
-     *     __shared__ union {
-     *         typename BlockLoad::TempStorage     load;
-     *         typename BlockScan::TempStorage     scan;
-     *         typename BlockStore::TempStorage    store;
-     *     } temp_storage;
-     *
-     *     // Initialize running total
-     *     BlockPrefixOp prefix_op(0);
-     *
-     *     // Have the block iterate over segments of items
-     *     for (int block_offset = 0; block_offset < num_items; block_offset += 128 * 4)
-     *     {
-     *         // Load a segment of consecutive items that are blocked across threads
-     *         int thread_data[4];
-     *         BlockLoad(temp_storage.load).Load(d_data + block_offset, thread_data);
-     *         __syncthreads();
-     *
-     *         // Collectively compute the block-wide exclusive prefix sum
-     *         int block_aggregate;
-     *         BlockScan(temp_storage.scan).ExclusiveSum(
-     *             thread_data, thread_data, block_aggregate, prefix_op);
-     *         __syncthreads();
-     *
-     *         // Store scanned items to output segment
-     *         BlockStore(temp_storage.store).Store(d_data + block_offset, thread_data);
-     *         __syncthreads();
-     *     }
-     * \endcode
-     * \par
-     * Suppose the input \p d_data is <tt>1, 1, 1, 1, 1, 1, 1, 1, ...</tt>.
-     * The corresponding output for the first segment will be <tt>0, 1, 2, 3, ..., 510, 511</tt>.
-     * The output for the second segment will be <tt>512, 513, 514, 515, ..., 1022, 1023</tt>.  Furthermore,
-     * the value \p 512 will be stored in \p block_aggregate for all threads after each scan.
-     *
-     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
-     * \tparam BlockPrefixOp        <b>[inferred]</b> Call-back functor type having member <tt>T operator()(T block_aggregate)</tt>
-     */
-    template <
-        int ITEMS_PER_THREAD,
-        typename BlockPrefixOp>
-    __device__ __forceinline__ void ExclusiveSum(
-        T                 (&input)[ITEMS_PER_THREAD],   ///< [in] Calling thread's input items
-        T                 (&output)[ITEMS_PER_THREAD],  ///< [out] Calling thread's output items (may be aliased to \p input)
-        T                 &block_aggregate,             ///< [out] block-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
-        BlockPrefixOp     &block_prefix_op)             ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a block-wide prefix to be applied to all inputs.
-    {
-        // Reduce consecutive thread items in registers
-        Sum scan_op;
-        T thread_partial = ThreadReduce(input, scan_op);
-
-        // Exclusive threadblock-scan
-        ExclusiveSum(thread_partial, thread_partial, block_aggregate, block_prefix_op);
-
-        // Exclusive scan in registers with prefix
-        ThreadScanExclusive(input, output, scan_op, thread_partial);
-    }
-
-
-
-    //@}  end member group        // Inclusive prefix sums
-    /******************************************************************//**
-     * \name Exclusive prefix scan operations
-     *********************************************************************/
-    //@{
-
-
-    /**
-     * \brief Computes an exclusive block-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.
-     *
-     * Supports non-commutative scan operators.
-     *
-     * \blocked
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates an exclusive prefix max scan of 128 integer items that
-     * are partitioned across 128 threads.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize BlockScan for 128 threads on type int
-     *     typedef cub::BlockScan<int, 128> BlockScan;
-     *
-     *     // Allocate shared memory for BlockScan
-     *     __shared__ typename BlockScan::TempStorage temp_storage;
-     *
-     *     // Obtain input item for each thread
-     *     int thread_data;
-     *     ...
-     *
-     *     // Collectively compute the block-wide exclusive prefix max scan
-     *     BlockScan(temp_storage).ExclusiveScan(thread_data, thread_data, INT_MIN, cub::Max());
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_data across the block of threads is <tt>0, -1, 2, -3, ..., 126, -127</tt>.  The
-     * corresponding output \p thread_data in those threads will be <tt>INT_MIN, 0, 0, 2, ..., 124, 126</tt>.
-     *
-     * \tparam ScanOp               <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     */
-    template <typename ScanOp>
-    __device__ __forceinline__ void ExclusiveScan(
-        T               input,                          ///< [in] Calling thread's input item
-        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
-        T               identity,                       ///< [in] Identity value
-        ScanOp          scan_op)                        ///< [in] Binary scan operator
-    {
-        T block_aggregate;
-        InternalBlockScan(temp_storage, linear_tid).ExclusiveScan(input, output, identity, scan_op, block_aggregate);
-    }
-
-
-    /**
-     * \brief Computes an exclusive block-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
-     *
-     * Supports non-commutative scan operators.
-     *
-     * \blocked
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates an exclusive prefix max scan of 128 integer items that
-     * are partitioned across 128 threads.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize BlockScan for 128 threads on type int
-     *     typedef cub::BlockScan<int, 128> BlockScan;
-     *
-     *     // Allocate shared memory for BlockScan
-     *     __shared__ typename BlockScan::TempStorage temp_storage;
-     *
-     *     // Obtain input item for each thread
-     *     int thread_data;
-     *     ...
-     *
-     *     // Collectively compute the block-wide exclusive prefix max scan
-     *     int block_aggregate;
-     *     BlockScan(temp_storage).ExclusiveScan(thread_data, thread_data, INT_MIN, cub::Max(), block_aggregate);
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_data across the block of threads is <tt>0, -1, 2, -3, ..., 126, -127</tt>.  The
-     * corresponding output \p thread_data in those threads will be <tt>INT_MIN, 0, 0, 2, ..., 124, 126</tt>.
-     * Furthermore the value \p 126 will be stored in \p block_aggregate for all threads.
-     *
-     * \tparam ScanOp   <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     */
-    template <typename ScanOp>
-    __device__ __forceinline__ void ExclusiveScan(
-        T               input,              ///< [in] Calling thread's input items
-        T               &output,            ///< [out] Calling thread's output items (may be aliased to \p input)
-        const T         &identity,          ///< [in] Identity value
-        ScanOp          scan_op,            ///< [in] Binary scan operator
-        T               &block_aggregate)   ///< [out] block-wide aggregate reduction of input items
-    {
-        InternalBlockScan(temp_storage, linear_tid).ExclusiveScan(input, output, identity, scan_op, block_aggregate);
-    }
-
-
-    /**
-     * \brief Computes an exclusive block-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
-     *
-     * The \p block_prefix_op functor must implement a member function <tt>T operator()(T block_aggregate)</tt>.
-     * The functor's input parameter \p block_aggregate is the same value also returned by the scan operation.
-     * The functor will be invoked by the first warp of threads in the block, however only the return value from
-     * <em>lane</em><sub>0</sub> is applied as the block-wide prefix.  Can be stateful.
-     *
-     * Supports non-commutative scan operators.
-     *
-     * \blocked
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates a single thread block that progressively
-     * computes an exclusive prefix max scan over multiple "tiles" of input using a
-     * prefix functor to maintain a running total between block-wide scans.  Each tile consists
-     * of 128 integer items that are partitioned across 128 threads.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * // A stateful callback functor that maintains a running prefix to be applied
-     * // during consecutive scan operations.
-     * struct BlockPrefixOp
-     * {
-     *     // Running prefix
-     *     int running_total;
-     *
-     *     // Constructor
-     *     __device__ BlockPrefixOp(int running_total) : running_total(running_total) {}
-     *
-     *     // Callback operator to be entered by the first warp of threads in the block.
-     *     // Thread-0 is responsible for returning a value for seeding the block-wide scan.
-     *     __device__ int operator()(int block_aggregate)
-     *     {
-     *         int old_prefix = running_total;
-     *         running_total = (block_aggregate > old_prefix) ? block_aggregate : old_prefix;
-     *         return old_prefix;
-     *     }
-     * };
-     *
-     * __global__ void ExampleKernel(int *d_data, int num_items, ...)
-     * {
-     *     // Specialize BlockScan for 128 threads
-     *     typedef cub::BlockScan<int, 128> BlockScan;
-     *
-     *     // Allocate shared memory for BlockScan
-     *     __shared__ typename BlockScan::TempStorage temp_storage;
-     *
-     *     // Initialize running total
-     *     BlockPrefixOp prefix_op(INT_MIN);
-     *
-     *     // Have the block iterate over segments of items
-     *     for (int block_offset = 0; block_offset < num_items; block_offset += 128)
-     *     {
-     *         // Load a segment of consecutive items that are blocked across threads
-     *         int thread_data = d_data[block_offset];
-     *
-     *         // Collectively compute the block-wide exclusive prefix max scan
-     *         int block_aggregate;
-     *         BlockScan(temp_storage).ExclusiveScan(
-     *             thread_data, thread_data, INT_MIN, cub::Max(), block_aggregate, prefix_op);
-     *         __syncthreads();
-     *
-     *         // Store scanned items to output segment
-     *         d_data[block_offset] = thread_data;
-     *     }
-     * \endcode
-     * \par
-     * Suppose the input \p d_data is <tt>0, -1, 2, -3, 4, -5, ...</tt>.
-     * The corresponding output for the first segment will be <tt>INT_MIN, 0, 0, 2, ..., 124, 126</tt>.
-     * The output for the second segment will be <tt>126, 128, 128, 130, ..., 252, 254</tt>.  Furthermore,
-     * \p block_aggregate will be assigned \p 126 in all threads after the first scan, assigned \p 254 after the second
-     * scan, etc.
-     *
-     * \tparam ScanOp               <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     * \tparam BlockPrefixOp        <b>[inferred]</b> Call-back functor type having member <tt>T operator()(T block_aggregate)</tt>
-     */
-    template <
-        typename ScanOp,
-        typename BlockPrefixOp>
-    __device__ __forceinline__ void ExclusiveScan(
-        T               input,                          ///< [in] Calling thread's input item
-        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
-        T               identity,                       ///< [in] Identity value
-        ScanOp          scan_op,                        ///< [in] Binary scan operator
-        T               &block_aggregate,               ///< [out] block-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
-        BlockPrefixOp   &block_prefix_op)               ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a block-wide prefix to be applied to all inputs.
-    {
-        InternalBlockScan(temp_storage, linear_tid).ExclusiveScan(input, output, identity, scan_op, block_aggregate, block_prefix_op);
-    }
-
-
-    //@}  end member group        // Inclusive prefix sums
-    /******************************************************************//**
-     * \name Exclusive prefix scan operations (multiple data per thread)
-     *********************************************************************/
-    //@{
-
-
-    /**
-     * \brief Computes an exclusive block-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes an array of consecutive input elements.
-     *
-     * Supports non-commutative scan operators.
-     *
-     * \blocked
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates an exclusive prefix max scan of 512 integer items that
-     * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
-     * where each thread owns 4 consecutive items.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize BlockScan for 128 threads on type int
-     *     typedef cub::BlockScan<int, 128> BlockScan;
-     *
-     *     // Allocate shared memory for BlockScan
-     *     __shared__ typename BlockScan::TempStorage temp_storage;
-     *
-     *     // Obtain a segment of consecutive items that are blocked across threads
-     *     int thread_data[4];
-     *     ...
-     *
-     *     // Collectively compute the block-wide exclusive prefix max scan
-     *     BlockScan(temp_storage).ExclusiveScan(thread_data, thread_data, INT_MIN, cub::Max());
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_data across the block of threads is
-     * <tt>{ [0,-1,2,-3], [4,-5,6,-7], ..., [508,-509,510,-511] }</tt>.
-     * The corresponding output \p thread_data in those threads will be
-     * <tt>{ [INT_MIN,0,0,2], [2,4,4,6], ..., [506,508,508,510] }</tt>.
-     *
-     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
-     * \tparam ScanOp               <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     */
-    template <
-        int             ITEMS_PER_THREAD,
-        typename        ScanOp>
-    __device__ __forceinline__ void ExclusiveScan(
-        T                 (&input)[ITEMS_PER_THREAD],   ///< [in] Calling thread's input items
-        T                 (&output)[ITEMS_PER_THREAD],  ///< [out] Calling thread's output items (may be aliased to \p input)
-        const T           &identity,                    ///< [in] Identity value
-        ScanOp            scan_op)                      ///< [in] Binary scan operator
-    {
-        // Reduce consecutive thread items in registers
-        T thread_partial = ThreadReduce(input, scan_op);
-
-        // Exclusive threadblock-scan
-        ExclusiveScan(thread_partial, thread_partial, identity, scan_op);
-
-        // Exclusive scan in registers with prefix
-        ThreadScanExclusive(input, output, scan_op, thread_partial);
-    }
-
-
-    /**
-     * \brief Computes an exclusive block-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes an array of consecutive input elements.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
-     *
-     * Supports non-commutative scan operators.
-     *
-     * \blocked
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates an exclusive prefix max scan of 512 integer items that
-     * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
-     * where each thread owns 4 consecutive items.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize BlockScan for 128 threads on type int
-     *     typedef cub::BlockScan<int, 128> BlockScan;
-     *
-     *     // Allocate shared memory for BlockScan
-     *     __shared__ typename BlockScan::TempStorage temp_storage;
-     *
-     *     // Obtain a segment of consecutive items that are blocked across threads
-     *     int thread_data[4];
-     *     ...
-     *
-     *     // Collectively compute the block-wide exclusive prefix max scan
-     *     int block_aggregate;
-     *     BlockScan(temp_storage).ExclusiveScan(thread_data, thread_data, INT_MIN, cub::Max(), block_aggregate);
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_data across the block of threads is <tt>{ [0,-1,2,-3], [4,-5,6,-7], ..., [508,-509,510,-511] }</tt>.  The
-     * corresponding output \p thread_data in those threads will be <tt>{ [INT_MIN,0,0,2], [2,4,4,6], ..., [506,508,508,510] }</tt>.
-     * Furthermore the value \p 510 will be stored in \p block_aggregate for all threads.
-     *
-     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
-     * \tparam ScanOp               <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     */
-    template <
-        int             ITEMS_PER_THREAD,
-        typename        ScanOp>
-    __device__ __forceinline__ void ExclusiveScan(
-        T                 (&input)[ITEMS_PER_THREAD],   ///< [in] Calling thread's input items
-        T                 (&output)[ITEMS_PER_THREAD],  ///< [out] Calling thread's output items (may be aliased to \p input)
-        const T           &identity,                    ///< [in] Identity value
-        ScanOp            scan_op,                      ///< [in] Binary scan operator
-        T                 &block_aggregate)             ///< [out] block-wide aggregate reduction of input items
-    {
-        // Reduce consecutive thread items in registers
-        T thread_partial = ThreadReduce(input, scan_op);
-
-        // Exclusive threadblock-scan
-        ExclusiveScan(thread_partial, thread_partial, identity, scan_op, block_aggregate);
-
-        // Exclusive scan in registers with prefix
-        ThreadScanExclusive(input, output, scan_op, thread_partial);
-    }
-
-
-    /**
-     * \brief Computes an exclusive block-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes an array of consecutive input elements.  the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
-     *
-     * The \p block_prefix_op functor must implement a member function <tt>T operator()(T block_aggregate)</tt>.
-     * The functor's input parameter \p block_aggregate is the same value also returned by the scan operation.
-     * The functor will be invoked by the first warp of threads in the block, however only the return value from
-     * <em>lane</em><sub>0</sub> is applied as the block-wide prefix.  Can be stateful.
-     *
-     * Supports non-commutative scan operators.
-     *
-     * \blocked
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates a single thread block that progressively
-     * computes an exclusive prefix max scan over multiple "tiles" of input using a
-     * prefix functor to maintain a running total between block-wide scans.  Each tile consists
-     * of 128 integer items that are partitioned across 128 threads.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * // A stateful callback functor that maintains a running prefix to be applied
-     * // during consecutive scan operations.
-     * struct BlockPrefixOp
-     * {
-     *     // Running prefix
-     *     int running_total;
-     *
-     *     // Constructor
-     *     __device__ BlockPrefixOp(int running_total) : running_total(running_total) {}
-     *
-     *     // Callback operator to be entered by the first warp of threads in the block.
-     *     // Thread-0 is responsible for returning a value for seeding the block-wide scan.
-     *     __device__ int operator()(int block_aggregate)
-     *     {
-     *         int old_prefix = running_total;
-     *         running_total = (block_aggregate > old_prefix) ? block_aggregate : old_prefix;
-     *         return old_prefix;
-     *     }
-     * };
-     *
-     * __global__ void ExampleKernel(int *d_data, int num_items, ...)
-     * {
-     *     // Specialize BlockLoad, BlockStore, and BlockScan for 128 threads, 4 ints per thread
-     *     typedef cub::BlockLoad<int*, 128, 4, BLOCK_LOAD_TRANSPOSE>   BlockLoad;
-     *     typedef cub::BlockStore<int*, 128, 4, BLOCK_STORE_TRANSPOSE> BlockStore;
-     *     typedef cub::BlockScan<int, 128>                             BlockScan;
-     *
-     *     // Allocate aliased shared memory for BlockLoad, BlockStore, and BlockScan
-     *     __shared__ union {
-     *         typename BlockLoad::TempStorage     load;
-     *         typename BlockScan::TempStorage     scan;
-     *         typename BlockStore::TempStorage    store;
-     *     } temp_storage;
-     *
-     *     // Initialize running total
-     *     BlockPrefixOp prefix_op(0);
-     *
-     *     // Have the block iterate over segments of items
-     *     for (int block_offset = 0; block_offset < num_items; block_offset += 128 * 4)
-     *     {
-     *         // Load a segment of consecutive items that are blocked across threads
-     *         int thread_data[4];
-     *         BlockLoad(temp_storage.load).Load(d_data + block_offset, thread_data);
-     *         __syncthreads();
-     *
-     *         // Collectively compute the block-wide exclusive prefix max scan
-     *         int block_aggregate;
-     *         BlockScan(temp_storage.scan).ExclusiveScan(
-     *             thread_data, thread_data, INT_MIN, cub::Max(), block_aggregate, prefix_op);
-     *         __syncthreads();
-     *
-     *         // Store scanned items to output segment
-     *         BlockStore(temp_storage.store).Store(d_data + block_offset, thread_data);
-     *         __syncthreads();
-     *     }
-     * \endcode
-     * \par
-     * Suppose the input \p d_data is <tt>0, -1, 2, -3, 4, -5, ...</tt>.
-     * The corresponding output for the first segment will be <tt>INT_MIN, 0, 0, 2, 2, 4, ..., 508, 510</tt>.
-     * The output for the second segment will be <tt>510, 512, 512, 514, 514, 516, ..., 1020, 1022</tt>.  Furthermore,
-     * \p block_aggregate will be assigned \p 510 in all threads after the first scan, assigned \p 1022 after the second
-     * scan, etc.
-     *
-     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
-     * \tparam ScanOp               <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     * \tparam BlockPrefixOp        <b>[inferred]</b> Call-back functor type having member <tt>T operator()(T block_aggregate)</tt>
-     */
-    template <
-        int             ITEMS_PER_THREAD,
-        typename        ScanOp,
-        typename        BlockPrefixOp>
-    __device__ __forceinline__ void ExclusiveScan(
-        T               (&input)[ITEMS_PER_THREAD],     ///< [in] Calling thread's input items
-        T               (&output)[ITEMS_PER_THREAD],    ///< [out] Calling thread's output items (may be aliased to \p input)
-        T               identity,                       ///< [in] Identity value
-        ScanOp          scan_op,                        ///< [in] Binary scan operator
-        T               &block_aggregate,               ///< [out] block-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
-        BlockPrefixOp   &block_prefix_op)               ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a block-wide prefix to be applied to all inputs.
-    {
-        // Reduce consecutive thread items in registers
-        T thread_partial = ThreadReduce(input, scan_op);
-
-        // Exclusive threadblock-scan
-        ExclusiveScan(thread_partial, thread_partial, identity, scan_op, block_aggregate, block_prefix_op);
-
-        // Exclusive scan in registers with prefix
-        ThreadScanExclusive(input, output, scan_op, thread_partial);
-    }
-
-
-    //@}  end member group
-
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-    /******************************************************************//**
-     * \name Exclusive prefix scan operations (identityless, single datum per thread)
-     *********************************************************************/
-    //@{
-
-
-    /**
-     * \brief Computes an exclusive block-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  With no identity value, the output computed for <em>thread</em><sub>0</sub> is undefined.
-     *
-     * Supports non-commutative scan operators.
-     *
-     * \blocked
-     *
-     * \smemreuse
-     *
-     * \tparam ScanOp               <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     */
-    template <typename ScanOp>
-    __device__ __forceinline__ void ExclusiveScan(
-        T               input,                          ///< [in] Calling thread's input item
-        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
-        ScanOp          scan_op)                        ///< [in] Binary scan operator
-    {
-        T block_aggregate;
-        InternalBlockScan(temp_storage, linear_tid).ExclusiveScan(input, output, scan_op, block_aggregate);
-    }
-
-
-    /**
-     * \brief Computes an exclusive block-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  Also provides every thread with the block-wide \p block_aggregate of all inputs.  With no identity value, the output computed for <em>thread</em><sub>0</sub> is undefined.
-     *
-     * Supports non-commutative scan operators.
-     *
-     * \blocked
-     *
-     * \smemreuse
-     *
-     * \tparam ScanOp   <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     */
-    template <typename ScanOp>
-    __device__ __forceinline__ void ExclusiveScan(
-        T               input,                          ///< [in] Calling thread's input item
-        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
-        ScanOp          scan_op,                        ///< [in] Binary scan operator
-        T               &block_aggregate)               ///< [out] block-wide aggregate reduction of input items
-    {
-        InternalBlockScan(temp_storage, linear_tid).ExclusiveScan(input, output, scan_op, block_aggregate);
-    }
-
-
-    /**
-     * \brief Computes an exclusive block-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
-     *
-     * The \p block_prefix_op functor must implement a member function <tt>T operator()(T block_aggregate)</tt>.
-     * The functor's input parameter \p block_aggregate is the same value also returned by the scan operation.
-     * The functor will be invoked by the first warp of threads in the block, however only the return value from
-     * <em>lane</em><sub>0</sub> is applied as the block-wide prefix.  Can be stateful.
-     *
-     * Supports non-commutative scan operators.
-     *
-     * \blocked
-     *
-     * \smemreuse
-     *
-     * \tparam ScanOp               <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     * \tparam BlockPrefixOp        <b>[inferred]</b> Call-back functor type having member <tt>T operator()(T block_aggregate)</tt>
-     */
-    template <
-        typename ScanOp,
-        typename BlockPrefixOp>
-    __device__ __forceinline__ void ExclusiveScan(
-        T               input,                          ///< [in] Calling thread's input item
-        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
-        ScanOp          scan_op,                        ///< [in] Binary scan operator
-        T               &block_aggregate,               ///< [out] block-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
-        BlockPrefixOp   &block_prefix_op)               ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a block-wide prefix to be applied to all inputs.
-    {
-        InternalBlockScan(temp_storage, linear_tid).ExclusiveScan(input, output, scan_op, block_aggregate, block_prefix_op);
-    }
-
-
-    //@}  end member group
-    /******************************************************************//**
-     * \name Exclusive prefix scan operations (identityless, multiple data per thread)
-     *********************************************************************/
-    //@{
-
-
-    /**
-     * \brief Computes an exclusive block-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes an array of consecutive input elements.  With no identity value, the output computed for <em>thread</em><sub>0</sub> is undefined.
-     *
-     * Supports non-commutative scan operators.
-     *
-     * \blocked
-     *
-     * \smemreuse
-     *
-     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
-     * \tparam ScanOp               <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     */
-    template <
-        int             ITEMS_PER_THREAD,
-        typename        ScanOp>
-    __device__ __forceinline__ void ExclusiveScan(
-        T                 (&input)[ITEMS_PER_THREAD],   ///< [in] Calling thread's input items
-        T                 (&output)[ITEMS_PER_THREAD],  ///< [out] Calling thread's output items (may be aliased to \p input)
-        ScanOp            scan_op)                      ///< [in] Binary scan operator
-    {
-        // Reduce consecutive thread items in registers
-        T thread_partial = ThreadReduce(input, scan_op);
-
-        // Exclusive threadblock-scan
-        ExclusiveScan(thread_partial, thread_partial, scan_op);
-
-        // Exclusive scan in registers with prefix
-        ThreadScanExclusive(input, output, scan_op, thread_partial, (linear_tid != 0));
-    }
-
-
-    /**
-     * \brief Computes an exclusive block-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes an array of consecutive input elements.  Also provides every thread with the block-wide \p block_aggregate of all inputs.  With no identity value, the output computed for <em>thread</em><sub>0</sub> is undefined.
-     *
-     * Supports non-commutative scan operators.
-     *
-     * \blocked
-     *
-     * \smemreuse
-     *
-     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
-     * \tparam ScanOp               <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     */
-    template <
-        int             ITEMS_PER_THREAD,
-        typename        ScanOp>
-    __device__ __forceinline__ void ExclusiveScan(
-        T               (&input)[ITEMS_PER_THREAD],     ///< [in] Calling thread's input items
-        T               (&output)[ITEMS_PER_THREAD],    ///< [out] Calling thread's output items (may be aliased to \p input)
-        ScanOp          scan_op,                        ///< [in] Binary scan operator
-        T               &block_aggregate)               ///< [out] block-wide aggregate reduction of input items
-    {
-        // Reduce consecutive thread items in registers
-        T thread_partial = ThreadReduce(input, scan_op);
-
-        // Exclusive threadblock-scan
-        ExclusiveScan(thread_partial, thread_partial, scan_op, block_aggregate);
-
-        // Exclusive scan in registers with prefix
-        ThreadScanExclusive(input, output, scan_op, thread_partial, (linear_tid != 0));
-    }
-
-
-    /**
-     * \brief Computes an exclusive block-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes an array of consecutive input elements.  the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
-     *
-     * The \p block_prefix_op functor must implement a member function <tt>T operator()(T block_aggregate)</tt>.
-     * The functor's input parameter \p block_aggregate is the same value also returned by the scan operation.
-     * The functor will be invoked by the first warp of threads in the block, however only the return value from
-     * <em>lane</em><sub>0</sub> is applied as the block-wide prefix.  Can be stateful.
-     *
-     * Supports non-commutative scan operators.
-     *
-     * \blocked
-     *
-     * \smemreuse
-     *
-     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
-     * \tparam ScanOp               <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     * \tparam BlockPrefixOp        <b>[inferred]</b> Call-back functor type having member <tt>T operator()(T block_aggregate)</tt>
-     */
-    template <
-        int             ITEMS_PER_THREAD,
-        typename        ScanOp,
-        typename        BlockPrefixOp>
-    __device__ __forceinline__ void ExclusiveScan(
-        T               (&input)[ITEMS_PER_THREAD],   ///< [in] Calling thread's input items
-        T               (&output)[ITEMS_PER_THREAD],  ///< [out] Calling thread's output items (may be aliased to \p input)
-        ScanOp          scan_op,                      ///< [in] Binary scan operator
-        T               &block_aggregate,             ///< [out] block-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
-        BlockPrefixOp   &block_prefix_op)             ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a block-wide prefix to be applied to all inputs.
-    {
-        // Reduce consecutive thread items in registers
-        T thread_partial = ThreadReduce(input, scan_op);
-
-        // Exclusive threadblock-scan
-        ExclusiveScan(thread_partial, thread_partial, scan_op, block_aggregate, block_prefix_op);
-
-        // Exclusive scan in registers with prefix
-        ThreadScanExclusive(input, output, scan_op, thread_partial);
-    }
-
-
-    //@}  end member group
-
-#endif // DOXYGEN_SHOULD_SKIP_THIS
-
-    /******************************************************************//**
-     * \name Inclusive prefix sum operations
-     *********************************************************************/
-    //@{
-
-
-    /**
-     * \brief Computes an inclusive block-wide prefix scan using addition (+) as the scan operator.  Each thread contributes one input element.
-     *
-     * \blocked
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates an inclusive prefix sum of 128 integer items that
-     * are partitioned across 128 threads.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize BlockScan for 128 threads on type int
-     *     typedef cub::BlockScan<int, 128> BlockScan;
-     *
-     *     // Allocate shared memory for BlockScan
-     *     __shared__ typename BlockScan::TempStorage temp_storage;
-     *
-     *     // Obtain input item for each thread
-     *     int thread_data;
-     *     ...
-     *
-     *     // Collectively compute the block-wide inclusive prefix sum
-     *     BlockScan(temp_storage).InclusiveSum(thread_data, thread_data);
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_data across the block of threads is <tt>1, 1, ..., 1</tt>.  The
-     * corresponding output \p thread_data in those threads will be <tt>1, 2, ..., 128</tt>.
-     *
-     */
-    __device__ __forceinline__ void InclusiveSum(
-        T               input,                          ///< [in] Calling thread's input item
-        T               &output)                        ///< [out] Calling thread's output item (may be aliased to \p input)
-    {
-        T block_aggregate;
-        InternalBlockScan(temp_storage, linear_tid).InclusiveSum(input, output, block_aggregate);
-    }
-
-
-    /**
-     * \brief Computes an inclusive block-wide prefix scan using addition (+) as the scan operator.  Each thread contributes one input element.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
-     *
-     * \blocked
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates an inclusive prefix sum of 128 integer items that
-     * are partitioned across 128 threads.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize BlockScan for 128 threads on type int
-     *     typedef cub::BlockScan<int, 128> BlockScan;
-     *
-     *     // Allocate shared memory for BlockScan
-     *     __shared__ typename BlockScan::TempStorage temp_storage;
-     *
-     *     // Obtain input item for each thread
-     *     int thread_data;
-     *     ...
-     *
-     *     // Collectively compute the block-wide inclusive prefix sum
-     *     int block_aggregate;
-     *     BlockScan(temp_storage).InclusiveSum(thread_data, thread_data, block_aggregate);
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_data across the block of threads is <tt>1, 1, ..., 1</tt>.  The
-     * corresponding output \p thread_data in those threads will be <tt>1, 2, ..., 128</tt>.
-     * Furthermore the value \p 128 will be stored in \p block_aggregate for all threads.
-     *
-     */
-    __device__ __forceinline__ void InclusiveSum(
-        T               input,                          ///< [in] Calling thread's input item
-        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
-        T               &block_aggregate)               ///< [out] block-wide aggregate reduction of input items
-    {
-        InternalBlockScan(temp_storage, linear_tid).InclusiveSum(input, output, block_aggregate);
-    }
-
-
-
-    /**
-     * \brief Computes an inclusive block-wide prefix scan using addition (+) as the scan operator.  Each thread contributes one input element.  Instead of using 0 as the block-wide prefix, the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
-     *
-     * The \p block_prefix_op functor must implement a member function <tt>T operator()(T block_aggregate)</tt>.
-     * The functor's input parameter \p block_aggregate is the same value also returned by the scan operation.
-     * The functor will be invoked by the first warp of threads in the block, however only the return value from
-     * <em>lane</em><sub>0</sub> is applied as the block-wide prefix.  Can be stateful.
-     *
-     * \blocked
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates a single thread block that progressively
-     * computes an inclusive prefix sum over multiple "tiles" of input using a
-     * prefix functor to maintain a running total between block-wide scans.  Each tile consists
-     * of 128 integer items that are partitioned across 128 threads.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * // A stateful callback functor that maintains a running prefix to be applied
-     * // during consecutive scan operations.
-     * struct BlockPrefixOp
-     * {
-     *     // Running prefix
-     *     int running_total;
-     *
-     *     // Constructor
-     *     __device__ BlockPrefixOp(int running_total) : running_total(running_total) {}
-     *
-     *     // Callback operator to be entered by the first warp of threads in the block.
-     *     // Thread-0 is responsible for returning a value for seeding the block-wide scan.
-     *     __device__ int operator()(int block_aggregate)
-     *     {
-     *         int old_prefix = running_total;
-     *         running_total += block_aggregate;
-     *         return old_prefix;
-     *     }
-     * };
-     *
-     * __global__ void ExampleKernel(int *d_data, int num_items, ...)
-     * {
-     *     // Specialize BlockScan for 128 threads
-     *     typedef cub::BlockScan<int, 128> BlockScan;
-     *
-     *     // Allocate shared memory for BlockScan
-     *     __shared__ typename BlockScan::TempStorage temp_storage;
-     *
-     *     // Initialize running total
-     *     BlockPrefixOp prefix_op(0);
-     *
-     *     // Have the block iterate over segments of items
-     *     for (int block_offset = 0; block_offset < num_items; block_offset += 128)
-     *     {
-     *         // Load a segment of consecutive items that are blocked across threads
-     *         int thread_data = d_data[block_offset];
-     *
-     *         // Collectively compute the block-wide inclusive prefix sum
-     *         int block_aggregate;
-     *         BlockScan(temp_storage).InclusiveSum(
-     *             thread_data, thread_data, block_aggregate, prefix_op);
-     *         __syncthreads();
-     *
-     *         // Store scanned items to output segment
-     *         d_data[block_offset] = thread_data;
-     *     }
-     * \endcode
-     * \par
-     * Suppose the input \p d_data is <tt>1, 1, 1, 1, 1, 1, 1, 1, ...</tt>.
-     * The corresponding output for the first segment will be <tt>1, 2, ..., 128</tt>.
-     * The output for the second segment will be <tt>129, 130, ..., 256</tt>.  Furthermore,
-     * the value \p 128 will be stored in \p block_aggregate for all threads after each scan.
-     *
-     * \tparam BlockPrefixOp          <b>[inferred]</b> Call-back functor type having member <tt>T operator()(T block_aggregate)</tt>
-     */
-    template <typename BlockPrefixOp>
-    __device__ __forceinline__ void InclusiveSum(
-        T               input,                          ///< [in] Calling thread's input item
-        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
-        T               &block_aggregate,               ///< [out] block-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
-        BlockPrefixOp   &block_prefix_op)               ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a block-wide prefix to be applied to all inputs.
-    {
-        InternalBlockScan(temp_storage, linear_tid).InclusiveSum(input, output, block_aggregate, block_prefix_op);
-    }
-
-
-    //@}  end member group
-    /******************************************************************//**
-     * \name Inclusive prefix sum operations (multiple data per thread)
-     *********************************************************************/
-    //@{
-
-
-    /**
-     * \brief Computes an inclusive block-wide prefix scan using addition (+) as the scan operator.  Each thread contributes an array of consecutive input elements.
-     *
-     * \blocked
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates an inclusive prefix sum of 512 integer items that
-     * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
-     * where each thread owns 4 consecutive items.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize BlockScan for 128 threads on type int
-     *     typedef cub::BlockScan<int, 128> BlockScan;
-     *
-     *     // Allocate shared memory for BlockScan
-     *     __shared__ typename BlockScan::TempStorage temp_storage;
-     *
-     *     // Obtain a segment of consecutive items that are blocked across threads
-     *     int thread_data[4];
-     *     ...
-     *
-     *     // Collectively compute the block-wide inclusive prefix sum
-     *     BlockScan(temp_storage).InclusiveSum(thread_data, thread_data);
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_data across the block of threads is <tt>{ [1,1,1,1], [1,1,1,1], ..., [1,1,1,1] }</tt>.  The
-     * corresponding output \p thread_data in those threads will be <tt>{ [1,2,3,4], [5,6,7,8], ..., [509,510,511,512] }</tt>.
-     *
-     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
-     */
-    template <int ITEMS_PER_THREAD>
-    __device__ __forceinline__ void InclusiveSum(
-        T               (&input)[ITEMS_PER_THREAD],     ///< [in] Calling thread's input items
-        T               (&output)[ITEMS_PER_THREAD])    ///< [out] Calling thread's output items (may be aliased to \p input)
-    {
-        if (ITEMS_PER_THREAD == 1)
-        {
-            InclusiveSum(input[0], output[0]);
-        }
-        else
-        {
-            // Reduce consecutive thread items in registers
-            Sum scan_op;
-            T thread_partial = ThreadReduce(input, scan_op);
-
-            // Exclusive threadblock-scan
-            ExclusiveSum(thread_partial, thread_partial);
-
-            // Inclusive scan in registers with prefix
-            ThreadScanInclusive(input, output, scan_op, thread_partial, (linear_tid != 0));
-        }
-    }
-
-
-    /**
-     * \brief Computes an inclusive block-wide prefix scan using addition (+) as the scan operator.  Each thread contributes an array of consecutive input elements.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
-     *
-     * \blocked
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates an inclusive prefix sum of 512 integer items that
-     * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
-     * where each thread owns 4 consecutive items.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize BlockScan for 128 threads on type int
-     *     typedef cub::BlockScan<int, 128> BlockScan;
-     *
-     *     // Allocate shared memory for BlockScan
-     *     __shared__ typename BlockScan::TempStorage temp_storage;
-     *
-     *     // Obtain a segment of consecutive items that are blocked across threads
-     *     int thread_data[4];
-     *     ...
-     *
-     *     // Collectively compute the block-wide inclusive prefix sum
-     *     int block_aggregate;
-     *     BlockScan(temp_storage).InclusiveSum(thread_data, thread_data, block_aggregate);
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_data across the block of threads is
-     * <tt>{ [1,1,1,1], [1,1,1,1], ..., [1,1,1,1] }</tt>.  The
-     * corresponding output \p thread_data in those threads will be
-     * <tt>{ [1,2,3,4], [5,6,7,8], ..., [509,510,511,512] }</tt>.
-     * Furthermore the value \p 512 will be stored in \p block_aggregate for all threads.
-     *
-     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
-     * \tparam ScanOp               <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     */
-    template <int ITEMS_PER_THREAD>
-    __device__ __forceinline__ void InclusiveSum(
-        T               (&input)[ITEMS_PER_THREAD],     ///< [in] Calling thread's input items
-        T               (&output)[ITEMS_PER_THREAD],    ///< [out] Calling thread's output items (may be aliased to \p input)
-        T               &block_aggregate)               ///< [out] block-wide aggregate reduction of input items
-    {
-        if (ITEMS_PER_THREAD == 1)
-        {
-            InclusiveSum(input[0], output[0], block_aggregate);
-        }
-        else
-        {
-            // Reduce consecutive thread items in registers
-            Sum scan_op;
-            T thread_partial = ThreadReduce(input, scan_op);
-
-            // Exclusive threadblock-scan
-            ExclusiveSum(thread_partial, thread_partial, block_aggregate);
-
-            // Inclusive scan in registers with prefix
-            ThreadScanInclusive(input, output, scan_op, thread_partial, (linear_tid != 0));
-        }
-    }
-
-
-    /**
-     * \brief Computes an inclusive block-wide prefix scan using addition (+) as the scan operator.  Each thread contributes an array of consecutive input elements.  Instead of using 0 as the block-wide prefix, the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
-     *
-     * The \p block_prefix_op functor must implement a member function <tt>T operator()(T block_aggregate)</tt>.
-     * The functor's input parameter \p block_aggregate is the same value also returned by the scan operation.
-     * The functor will be invoked by the first warp of threads in the block, however only the return value from
-     * <em>lane</em><sub>0</sub> is applied as the block-wide prefix.  Can be stateful.
-     *
-     * \blocked
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates a single thread block that progressively
-     * computes an inclusive prefix sum over multiple "tiles" of input using a
-     * prefix functor to maintain a running total between block-wide scans.  Each tile consists
-     * of 512 integer items that are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4)
-     * across 128 threads where each thread owns 4 consecutive items.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * // A stateful callback functor that maintains a running prefix to be applied
-     * // during consecutive scan operations.
-     * struct BlockPrefixOp
-     * {
-     *     // Running prefix
-     *     int running_total;
-     *
-     *     // Constructor
-     *     __device__ BlockPrefixOp(int running_total) : running_total(running_total) {}
-     *
-     *     // Callback operator to be entered by the first warp of threads in the block.
-     *     // Thread-0 is responsible for returning a value for seeding the block-wide scan.
-     *     __device__ int operator()(int block_aggregate)
-     *     {
-     *         int old_prefix = running_total;
-     *         running_total += block_aggregate;
-     *         return old_prefix;
-     *     }
-     * };
-     *
-     * __global__ void ExampleKernel(int *d_data, int num_items, ...)
-     * {
-     *     // Specialize BlockLoad, BlockStore, and BlockScan for 128 threads, 4 ints per thread
-     *     typedef cub::BlockLoad<int*, 128, 4, BLOCK_LOAD_TRANSPOSE>   BlockLoad;
-     *     typedef cub::BlockStore<int*, 128, 4, BLOCK_STORE_TRANSPOSE> BlockStore;
-     *     typedef cub::BlockScan<int, 128>                             BlockScan;
-     *
-     *     // Allocate aliased shared memory for BlockLoad, BlockStore, and BlockScan
-     *     __shared__ union {
-     *         typename BlockLoad::TempStorage     load;
-     *         typename BlockScan::TempStorage     scan;
-     *         typename BlockStore::TempStorage    store;
-     *     } temp_storage;
-     *
-     *     // Initialize running total
-     *     BlockPrefixOp prefix_op(0);
-     *
-     *     // Have the block iterate over segments of items
-     *     for (int block_offset = 0; block_offset < num_items; block_offset += 128 * 4)
-     *     {
-     *         // Load a segment of consecutive items that are blocked across threads
-     *         int thread_data[4];
-     *         BlockLoad(temp_storage.load).Load(d_data + block_offset, thread_data);
-     *         __syncthreads();
-     *
-     *         // Collectively compute the block-wide inclusive prefix sum
-     *         int block_aggregate;
-     *         BlockScan(temp_storage.scan).IncluisveSum(
-     *             thread_data, thread_data, block_aggregate, prefix_op);
-     *         __syncthreads();
-     *
-     *         // Store scanned items to output segment
-     *         BlockStore(temp_storage.store).Store(d_data + block_offset, thread_data);
-     *         __syncthreads();
-     *     }
-     * \endcode
-     * \par
-     * Suppose the input \p d_data is <tt>1, 1, 1, 1, 1, 1, 1, 1, ...</tt>.
-     * The corresponding output for the first segment will be <tt>1, 2, 3, 4, ..., 511, 512</tt>.
-     * The output for the second segment will be <tt>513, 514, 515, 516, ..., 1023, 1024</tt>.  Furthermore,
-     * the value \p 512 will be stored in \p block_aggregate for all threads after each scan.
-     *
-     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
-     * \tparam BlockPrefixOp        <b>[inferred]</b> Call-back functor type having member <tt>T operator()(T block_aggregate)</tt>
-     */
-    template <
-        int ITEMS_PER_THREAD,
-        typename BlockPrefixOp>
-    __device__ __forceinline__ void InclusiveSum(
-        T               (&input)[ITEMS_PER_THREAD],     ///< [in] Calling thread's input items
-        T               (&output)[ITEMS_PER_THREAD],    ///< [out] Calling thread's output items (may be aliased to \p input)
-        T               &block_aggregate,               ///< [out] block-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
-        BlockPrefixOp   &block_prefix_op)               ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a block-wide prefix to be applied to all inputs.
-    {
-        if (ITEMS_PER_THREAD == 1)
-        {
-            InclusiveSum(input[0], output[0], block_aggregate, block_prefix_op);
-        }
-        else
-        {
-            // Reduce consecutive thread items in registers
-            Sum scan_op;
-            T thread_partial = ThreadReduce(input, scan_op);
-
-            // Exclusive threadblock-scan
-            ExclusiveSum(thread_partial, thread_partial, block_aggregate, block_prefix_op);
-
-            // Inclusive scan in registers with prefix
-            ThreadScanInclusive(input, output, scan_op, thread_partial);
-        }
-    }
-
-
-    //@}  end member group
-    /******************************************************************//**
-     * \name Inclusive prefix scan operations
-     *********************************************************************/
-    //@{
-
-
-    /**
-     * \brief Computes an inclusive block-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.
-     *
-     * Supports non-commutative scan operators.
-     *
-     * \blocked
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates an inclusive prefix max scan of 128 integer items that
-     * are partitioned across 128 threads.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize BlockScan for 128 threads on type int
-     *     typedef cub::BlockScan<int, 128> BlockScan;
-     *
-     *     // Allocate shared memory for BlockScan
-     *     __shared__ typename BlockScan::TempStorage temp_storage;
-     *
-     *     // Obtain input item for each thread
-     *     int thread_data;
-     *     ...
-     *
-     *     // Collectively compute the block-wide inclusive prefix max scan
-     *     BlockScan(temp_storage).InclusiveScan(thread_data, thread_data, cub::Max());
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_data across the block of threads is <tt>0, -1, 2, -3, ..., 126, -127</tt>.  The
-     * corresponding output \p thread_data in those threads will be <tt>0, 0, 2, 2, ..., 126, 126</tt>.
-     *
-     * \tparam ScanOp               <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     */
-    template <typename ScanOp>
-    __device__ __forceinline__ void InclusiveScan(
-        T               input,                          ///< [in] Calling thread's input item
-        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
-        ScanOp          scan_op)                        ///< [in] Binary scan operator
-    {
-        T block_aggregate;
-        InclusiveScan(input, output, scan_op, block_aggregate);
-    }
-
-
-    /**
-     * \brief Computes an inclusive block-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
-     *
-     * Supports non-commutative scan operators.
-     *
-     * \blocked
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates an inclusive prefix max scan of 128 integer items that
-     * are partitioned across 128 threads.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize BlockScan for 128 threads on type int
-     *     typedef cub::BlockScan<int, 128> BlockScan;
-     *
-     *     // Allocate shared memory for BlockScan
-     *     __shared__ typename BlockScan::TempStorage temp_storage;
-     *
-     *     // Obtain input item for each thread
-     *     int thread_data;
-     *     ...
-     *
-     *     // Collectively compute the block-wide inclusive prefix max scan
-     *     int block_aggregate;
-     *     BlockScan(temp_storage).InclusiveScan(thread_data, thread_data, cub::Max(), block_aggregate);
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_data across the block of threads is <tt>0, -1, 2, -3, ..., 126, -127</tt>.  The
-     * corresponding output \p thread_data in those threads will be <tt>0, 0, 2, 2, ..., 126, 126</tt>.
-     * Furthermore the value \p 126 will be stored in \p block_aggregate for all threads.
-     *
-     * \tparam ScanOp   <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     */
-    template <typename ScanOp>
-    __device__ __forceinline__ void InclusiveScan(
-        T               input,                          ///< [in] Calling thread's input item
-        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
-        ScanOp          scan_op,                        ///< [in] Binary scan operator
-        T               &block_aggregate)               ///< [out] block-wide aggregate reduction of input items
-    {
-        InternalBlockScan(temp_storage, linear_tid).InclusiveScan(input, output, scan_op, block_aggregate);
-    }
-
-
-    /**
-     * \brief Computes an inclusive block-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
-     *
-     * The \p block_prefix_op functor must implement a member function <tt>T operator()(T block_aggregate)</tt>.
-     * The functor's input parameter \p block_aggregate is the same value also returned by the scan operation.
-     * The functor will be invoked by the first warp of threads in the block, however only the return value from
-     * <em>lane</em><sub>0</sub> is applied as the block-wide prefix.  Can be stateful.
-     *
-     * Supports non-commutative scan operators.
-     *
-     * \blocked
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates a single thread block that progressively
-     * computes an inclusive prefix max scan over multiple "tiles" of input using a
-     * prefix functor to maintain a running total between block-wide scans.  Each tile consists
-     * of 128 integer items that are partitioned across 128 threads.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * // A stateful callback functor that maintains a running prefix to be applied
-     * // during consecutive scan operations.
-     * struct BlockPrefixOp
-     * {
-     *     // Running prefix
-     *     int running_total;
-     *
-     *     // Constructor
-     *     __device__ BlockPrefixOp(int running_total) : running_total(running_total) {}
-     *
-     *     // Callback operator to be entered by the first warp of threads in the block.
-     *     // Thread-0 is responsible for returning a value for seeding the block-wide scan.
-     *     __device__ int operator()(int block_aggregate)
-     *     {
-     *         int old_prefix = running_total;
-     *         running_total = (block_aggregate > old_prefix) ? block_aggregate : old_prefix;
-     *         return old_prefix;
-     *     }
-     * };
-     *
-     * __global__ void ExampleKernel(int *d_data, int num_items, ...)
-     * {
-     *     // Specialize BlockScan for 128 threads
-     *     typedef cub::BlockScan<int, 128> BlockScan;
-     *
-     *     // Allocate shared memory for BlockScan
-     *     __shared__ typename BlockScan::TempStorage temp_storage;
-     *
-     *     // Initialize running total
-     *     BlockPrefixOp prefix_op(INT_MIN);
-     *
-     *     // Have the block iterate over segments of items
-     *     for (int block_offset = 0; block_offset < num_items; block_offset += 128)
-     *     {
-     *         // Load a segment of consecutive items that are blocked across threads
-     *         int thread_data = d_data[block_offset];
-     *
-     *         // Collectively compute the block-wide inclusive prefix max scan
-     *         int block_aggregate;
-     *         BlockScan(temp_storage).InclusiveScan(
-     *             thread_data, thread_data, cub::Max(), block_aggregate, prefix_op);
-     *         __syncthreads();
-     *
-     *         // Store scanned items to output segment
-     *         d_data[block_offset] = thread_data;
-     *     }
-     * \endcode
-     * \par
-     * Suppose the input \p d_data is <tt>0, -1, 2, -3, 4, -5, ...</tt>.
-     * The corresponding output for the first segment will be <tt>0, 0, 2, 2, ..., 126, 126</tt>.
-     * The output for the second segment will be <tt>128, 128, 130, 130, ..., 254, 254</tt>.  Furthermore,
-     * \p block_aggregate will be assigned \p 126 in all threads after the first scan, assigned \p 254 after the second
-     * scan, etc.
-     *
-     * \tparam ScanOp               <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     * \tparam BlockPrefixOp        <b>[inferred]</b> Call-back functor type having member <tt>T operator()(T block_aggregate)</tt>
-     */
-    template <
-        typename ScanOp,
-        typename BlockPrefixOp>
-    __device__ __forceinline__ void InclusiveScan(
-        T               input,                          ///< [in] Calling thread's input item
-        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
-        ScanOp          scan_op,                        ///< [in] Binary scan operator
-        T               &block_aggregate,               ///< [out] block-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
-        BlockPrefixOp   &block_prefix_op)               ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a block-wide prefix to be applied to all inputs.
-    {
-        InternalBlockScan(temp_storage, linear_tid).InclusiveScan(input, output, scan_op, block_aggregate, block_prefix_op);
-    }
-
-
-    //@}  end member group
-    /******************************************************************//**
-     * \name Inclusive prefix scan operations (multiple data per thread)
-     *********************************************************************/
-    //@{
-
-
-    /**
-     * \brief Computes an inclusive block-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes an array of consecutive input elements.
-     *
-     * Supports non-commutative scan operators.
-     *
-     * \blocked
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates an inclusive prefix max scan of 512 integer items that
-     * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
-     * where each thread owns 4 consecutive items.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize BlockScan for 128 threads on type int
-     *     typedef cub::BlockScan<int, 128> BlockScan;
-     *
-     *     // Allocate shared memory for BlockScan
-     *     __shared__ typename BlockScan::TempStorage temp_storage;
-     *
-     *     // Obtain a segment of consecutive items that are blocked across threads
-     *     int thread_data[4];
-     *     ...
-     *
-     *     // Collectively compute the block-wide inclusive prefix max scan
-     *     BlockScan(temp_storage).InclusiveScan(thread_data, thread_data, cub::Max());
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_data across the block of threads is <tt>{ [0,-1,2,-3], [4,-5,6,-7], ..., [508,-509,510,-511] }</tt>.  The
-     * corresponding output \p thread_data in those threads will be <tt>{ [0,0,2,2], [4,4,6,6], ..., [508,508,510,510] }</tt>.
-     *
-     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
-     * \tparam ScanOp               <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     */
-    template <
-        int             ITEMS_PER_THREAD,
-        typename        ScanOp>
-    __device__ __forceinline__ void InclusiveScan(
-        T               (&input)[ITEMS_PER_THREAD],     ///< [in] Calling thread's input items
-        T               (&output)[ITEMS_PER_THREAD],    ///< [out] Calling thread's output items (may be aliased to \p input)
-        ScanOp          scan_op)                        ///< [in] Binary scan operator
-    {
-        if (ITEMS_PER_THREAD == 1)
-        {
-            InclusiveScan(input[0], output[0], scan_op);
-        }
-        else
-        {
-            // Reduce consecutive thread items in registers
-            T thread_partial = ThreadReduce(input, scan_op);
-
-            // Exclusive threadblock-scan
-            ExclusiveScan(thread_partial, thread_partial, scan_op);
-
-            // Inclusive scan in registers with prefix
-            ThreadScanInclusive(input, output, scan_op, thread_partial, (linear_tid != 0));
-        }
-    }
-
-
-    /**
-     * \brief Computes an inclusive block-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes an array of consecutive input elements.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
-     *
-     * Supports non-commutative scan operators.
-     *
-     * \blocked
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates an inclusive prefix max scan of 512 integer items that
-     * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
-     * where each thread owns 4 consecutive items.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize BlockScan for 128 threads on type int
-     *     typedef cub::BlockScan<int, 128> BlockScan;
-     *
-     *     // Allocate shared memory for BlockScan
-     *     __shared__ typename BlockScan::TempStorage temp_storage;
-     *
-     *     // Obtain a segment of consecutive items that are blocked across threads
-     *     int thread_data[4];
-     *     ...
-     *
-     *     // Collectively compute the block-wide inclusive prefix max scan
-     *     int block_aggregate;
-     *     BlockScan(temp_storage).InclusiveScan(thread_data, thread_data, cub::Max(), block_aggregate);
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_data across the block of threads is
-     * <tt>{ [0,-1,2,-3], [4,-5,6,-7], ..., [508,-509,510,-511] }</tt>.
-     * The corresponding output \p thread_data in those threads will be
-     * <tt>{ [0,0,2,2], [4,4,6,6], ..., [508,508,510,510] }</tt>.
-     * Furthermore the value \p 510 will be stored in \p block_aggregate for all threads.
-     *
-     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
-     * \tparam ScanOp               <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     */
-    template <
-        int             ITEMS_PER_THREAD,
-        typename         ScanOp>
-    __device__ __forceinline__ void InclusiveScan(
-        T               (&input)[ITEMS_PER_THREAD],     ///< [in] Calling thread's input items
-        T               (&output)[ITEMS_PER_THREAD],    ///< [out] Calling thread's output items (may be aliased to \p input)
-        ScanOp          scan_op,                        ///< [in] Binary scan operator
-        T               &block_aggregate)               ///< [out] block-wide aggregate reduction of input items
-    {
-        if (ITEMS_PER_THREAD == 1)
-        {
-            InclusiveScan(input[0], output[0], scan_op, block_aggregate);
-        }
-        else
-        {
-            // Reduce consecutive thread items in registers
-            T thread_partial = ThreadReduce(input, scan_op);
-
-            // Exclusive threadblock-scan
-            ExclusiveScan(thread_partial, thread_partial, scan_op, block_aggregate);
-
-            // Inclusive scan in registers with prefix
-            ThreadScanInclusive(input, output, scan_op, thread_partial, (linear_tid != 0));
-        }
-    }
-
-
-    /**
-     * \brief Computes an inclusive block-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes an array of consecutive input elements.  the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
-     *
-     * The \p block_prefix_op functor must implement a member function <tt>T operator()(T block_aggregate)</tt>.
-     * The functor's input parameter \p block_aggregate is the same value also returned by the scan operation.
-     * The functor will be invoked by the first warp of threads in the block, however only the return value from
-     * <em>lane</em><sub>0</sub> is applied as the block-wide prefix.  Can be stateful.
-     *
-     * Supports non-commutative scan operators.
-     *
-     * \blocked
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates a single thread block that progressively
-     * computes an inclusive prefix max scan over multiple "tiles" of input using a
-     * prefix functor to maintain a running total between block-wide scans.  Each tile consists
-     * of 128 integer items that are partitioned across 128 threads.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * // A stateful callback functor that maintains a running prefix to be applied
-     * // during consecutive scan operations.
-     * struct BlockPrefixOp
-     * {
-     *     // Running prefix
-     *     int running_total;
-     *
-     *     // Constructor
-     *     __device__ BlockPrefixOp(int running_total) : running_total(running_total) {}
-     *
-     *     // Callback operator to be entered by the first warp of threads in the block.
-     *     // Thread-0 is responsible for returning a value for seeding the block-wide scan.
-     *     __device__ int operator()(int block_aggregate)
-     *     {
-     *         int old_prefix = running_total;
-     *         running_total = (block_aggregate > old_prefix) ? block_aggregate : old_prefix;
-     *         return old_prefix;
-     *     }
-     * };
-     *
-     * __global__ void ExampleKernel(int *d_data, int num_items, ...)
-     * {
-     *     // Specialize BlockLoad, BlockStore, and BlockScan for 128 threads, 4 ints per thread
-     *     typedef cub::BlockLoad<int*, 128, 4, BLOCK_LOAD_TRANSPOSE>   BlockLoad;
-     *     typedef cub::BlockStore<int*, 128, 4, BLOCK_STORE_TRANSPOSE> BlockStore;
-     *     typedef cub::BlockScan<int, 128>                             BlockScan;
-     *
-     *     // Allocate aliased shared memory for BlockLoad, BlockStore, and BlockScan
-     *     __shared__ union {
-     *         typename BlockLoad::TempStorage     load;
-     *         typename BlockScan::TempStorage     scan;
-     *         typename BlockStore::TempStorage    store;
-     *     } temp_storage;
-     *
-     *     // Initialize running total
-     *     BlockPrefixOp prefix_op(0);
-     *
-     *     // Have the block iterate over segments of items
-     *     for (int block_offset = 0; block_offset < num_items; block_offset += 128 * 4)
-     *     {
-     *         // Load a segment of consecutive items that are blocked across threads
-     *         int thread_data[4];
-     *         BlockLoad(temp_storage.load).Load(d_data + block_offset, thread_data);
-     *         __syncthreads();
-     *
-     *         // Collectively compute the block-wide inclusive prefix max scan
-     *         int block_aggregate;
-     *         BlockScan(temp_storage.scan).InclusiveScan(
-     *             thread_data, thread_data, cub::Max(), block_aggregate, prefix_op);
-     *         __syncthreads();
-     *
-     *         // Store scanned items to output segment
-     *         BlockStore(temp_storage.store).Store(d_data + block_offset, thread_data);
-     *         __syncthreads();
-     *     }
-     * \endcode
-     * \par
-     * Suppose the input \p d_data is <tt>0, -1, 2, -3, 4, -5, ...</tt>.
-     * The corresponding output for the first segment will be <tt>0, 0, 2, 2, 4, 4, ..., 510, 510</tt>.
-     * The output for the second segment will be <tt>512, 512, 514, 514, 516, 516, ..., 1022, 1022</tt>.  Furthermore,
-     * \p block_aggregate will be assigned \p 510 in all threads after the first scan, assigned \p 1022 after the second
-     * scan, etc.
-     *
-     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
-     * \tparam ScanOp               <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     * \tparam BlockPrefixOp        <b>[inferred]</b> Call-back functor type having member <tt>T operator()(T block_aggregate)</tt>
-     */
-    template <
-        int             ITEMS_PER_THREAD,
-        typename        ScanOp,
-        typename        BlockPrefixOp>
-    __device__ __forceinline__ void InclusiveScan(
-        T               (&input)[ITEMS_PER_THREAD],     ///< [in] Calling thread's input items
-        T               (&output)[ITEMS_PER_THREAD],    ///< [out] Calling thread's output items (may be aliased to \p input)
-        ScanOp          scan_op,                        ///< [in] Binary scan operator
-        T               &block_aggregate,               ///< [out] block-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
-        BlockPrefixOp   &block_prefix_op)               ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a block-wide prefix to be applied to all inputs.
-    {
-        if (ITEMS_PER_THREAD == 1)
-        {
-            InclusiveScan(input[0], output[0], scan_op, block_aggregate, block_prefix_op);
-        }
-        else
-        {
-            // Reduce consecutive thread items in registers
-            T thread_partial = ThreadReduce(input, scan_op);
-
-            // Exclusive threadblock-scan
-            ExclusiveScan(thread_partial, thread_partial, scan_op, block_aggregate, block_prefix_op);
-
-            // Inclusive scan in registers with prefix
-            ThreadScanInclusive(input, output, scan_op, thread_partial);
-        }
-    }
-
-    //@}  end member group
-
-
-};
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
-
diff --git a/lib/kokkos/TPL/cub/block/block_store.cuh b/lib/kokkos/TPL/cub/block/block_store.cuh
deleted file mode 100644
index fb990de1c7..0000000000
--- a/lib/kokkos/TPL/cub/block/block_store.cuh
+++ /dev/null
@@ -1,926 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * Operations for writing linear segments of data from the CUDA thread block
- */
-
-#pragma once
-
-#include <iterator>
-
-#include "../util_namespace.cuh"
-#include "../util_macro.cuh"
-#include "../util_type.cuh"
-#include "../util_vector.cuh"
-#include "../thread/thread_store.cuh"
-#include "block_exchange.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-/**
- * \addtogroup IoModule
- * @{
- */
-
-
-/******************************************************************//**
- * \name Blocked I/O
- *********************************************************************/
-//@{
-
-/**
- * \brief Store a blocked arrangement of items across a thread block into a linear segment of items using the specified cache modifier.
- *
- * \blocked
- *
- * \tparam MODIFIER             cub::PtxStoreModifier cache modifier.
- * \tparam T                    <b>[inferred]</b> The data type to store.
- * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
- * \tparam OutputIteratorRA     <b>[inferred]</b> The random-access iterator type for output (may be a simple pointer type).
- */
-template <
-    PtxStoreModifier    MODIFIER,
-    typename            T,
-    int                 ITEMS_PER_THREAD,
-    typename            OutputIteratorRA>
-__device__ __forceinline__ void StoreBlocked(
-    int                 linear_tid,                 ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
-    OutputIteratorRA    block_itr,                  ///< [in] The thread block's base output iterator for storing to
-    T                   (&items)[ITEMS_PER_THREAD]) ///< [in] Data to store
-{
-    // Store directly in thread-blocked order
-    #pragma unroll
-    for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-    {
-        ThreadStore<MODIFIER>(block_itr + (linear_tid * ITEMS_PER_THREAD) + ITEM, items[ITEM]);
-    }
-}
-
-
-/**
- * \brief Store a blocked arrangement of items across a thread block into a linear segment of items using the specified cache modifier, guarded by range
- *
- * \blocked
- *
- * \tparam MODIFIER             cub::PtxStoreModifier cache modifier.
- * \tparam T                    <b>[inferred]</b> The data type to store.
- * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
- * \tparam OutputIteratorRA     <b>[inferred]</b> The random-access iterator type for output (may be a simple pointer type).
- */
-template <
-    PtxStoreModifier    MODIFIER,
-    typename            T,
-    int                 ITEMS_PER_THREAD,
-    typename            OutputIteratorRA>
-__device__ __forceinline__ void StoreBlocked(
-    int                 linear_tid,                 ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
-    OutputIteratorRA    block_itr,                  ///< [in] The thread block's base output iterator for storing to
-    T                   (&items)[ITEMS_PER_THREAD], ///< [in] Data to store
-    int                 valid_items)                ///< [in] Number of valid items to write
-{
-    // Store directly in thread-blocked order
-    #pragma unroll
-    for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-    {
-        if (ITEM + (linear_tid * ITEMS_PER_THREAD) < valid_items)
-        {
-            ThreadStore<MODIFIER>(block_itr + (linear_tid * ITEMS_PER_THREAD) + ITEM, items[ITEM]);
-        }
-    }
-}
-
-
-
-//@}  end member group
-/******************************************************************//**
- * \name Striped I/O
- *********************************************************************/
-//@{
-
-
-/**
- * \brief Store a striped arrangement of data across the thread block into a linear segment of items using the specified cache modifier.
- *
- * \striped
- *
- * \tparam MODIFIER             cub::PtxStoreModifier cache modifier.
- * \tparam BLOCK_THREADS        The thread block size in threads
- * \tparam T                    <b>[inferred]</b> The data type to store.
- * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
- * \tparam OutputIteratorRA     <b>[inferred]</b> The random-access iterator type for output (may be a simple pointer type).
- */
-template <
-    PtxStoreModifier    MODIFIER,
-    int                 BLOCK_THREADS,
-    typename            T,
-    int                 ITEMS_PER_THREAD,
-    typename            OutputIteratorRA>
-__device__ __forceinline__ void StoreStriped(
-    int                 linear_tid,                 ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
-    OutputIteratorRA    block_itr,                  ///< [in] The thread block's base output iterator for storing to
-    T                   (&items)[ITEMS_PER_THREAD]) ///< [in] Data to store
-{
-    // Store directly in striped order
-    #pragma unroll
-    for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-    {
-        ThreadStore<MODIFIER>(block_itr + (ITEM * BLOCK_THREADS) + linear_tid, items[ITEM]);
-    }
-}
-
-
-/**
- * \brief Store a striped arrangement of data across the thread block into a linear segment of items using the specified cache modifier, guarded by range
- *
- * \striped
- *
- * \tparam MODIFIER             cub::PtxStoreModifier cache modifier.
- * \tparam BLOCK_THREADS        The thread block size in threads
- * \tparam T                    <b>[inferred]</b> The data type to store.
- * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
- * \tparam OutputIteratorRA     <b>[inferred]</b> The random-access iterator type for output (may be a simple pointer type).
- */
-template <
-    PtxStoreModifier    MODIFIER,
-    int                 BLOCK_THREADS,
-    typename            T,
-    int                 ITEMS_PER_THREAD,
-    typename            OutputIteratorRA>
-__device__ __forceinline__ void StoreStriped(
-    int                 linear_tid,                 ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
-    OutputIteratorRA    block_itr,                  ///< [in] The thread block's base output iterator for storing to
-    T                   (&items)[ITEMS_PER_THREAD], ///< [in] Data to store
-    int                 valid_items)                ///< [in] Number of valid items to write
-{
-    // Store directly in striped order
-    #pragma unroll
-    for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-    {
-        if ((ITEM * BLOCK_THREADS) + linear_tid < valid_items)
-        {
-            ThreadStore<MODIFIER>(block_itr + (ITEM * BLOCK_THREADS) + linear_tid, items[ITEM]);
-        }
-    }
-}
-
-
-
-//@}  end member group
-/******************************************************************//**
- * \name Warp-striped I/O
- *********************************************************************/
-//@{
-
-
-/**
- * \brief Store a warp-striped arrangement of data across the thread block into a linear segment of items using the specified cache modifier.
- *
- * \warpstriped
- *
- * \par Usage Considerations
- * The number of threads in the thread block must be a multiple of the architecture's warp size.
- *
- * \tparam MODIFIER             cub::PtxStoreModifier cache modifier.
- * \tparam T                    <b>[inferred]</b> The data type to store.
- * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
- * \tparam OutputIteratorRA     <b>[inferred]</b> The random-access iterator type for output (may be a simple pointer type).
- */
-template <
-    PtxStoreModifier    MODIFIER,
-    typename            T,
-    int                 ITEMS_PER_THREAD,
-    typename            OutputIteratorRA>
-__device__ __forceinline__ void StoreWarpStriped(
-    int                 linear_tid,                 ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
-    OutputIteratorRA    block_itr,                  ///< [in] The thread block's base output iterator for storing to
-    T                   (&items)[ITEMS_PER_THREAD]) ///< [out] Data to load
-{
-    int tid         = linear_tid & (PtxArchProps::WARP_THREADS - 1);
-    int wid         = linear_tid >> PtxArchProps::LOG_WARP_THREADS;
-    int warp_offset = wid * PtxArchProps::WARP_THREADS * ITEMS_PER_THREAD;
-
-    // Store directly in warp-striped order
-    #pragma unroll
-    for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-    {
-        ThreadStore<MODIFIER>(block_itr + warp_offset + tid + (ITEM * PtxArchProps::WARP_THREADS), items[ITEM]);
-    }
-}
-
-
-/**
- * \brief Store a warp-striped arrangement of data across the thread block into a linear segment of items using the specified cache modifier, guarded by range
- *
- * \warpstriped
- *
- * \par Usage Considerations
- * The number of threads in the thread block must be a multiple of the architecture's warp size.
- *
- * \tparam MODIFIER             cub::PtxStoreModifier cache modifier.
- * \tparam T                    <b>[inferred]</b> The data type to store.
- * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
- * \tparam OutputIteratorRA     <b>[inferred]</b> The random-access iterator type for output (may be a simple pointer type).
- */
-template <
-    PtxStoreModifier    MODIFIER,
-    typename            T,
-    int                 ITEMS_PER_THREAD,
-    typename            OutputIteratorRA>
-__device__ __forceinline__ void StoreWarpStriped(
-    int                 linear_tid,                 ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
-    OutputIteratorRA    block_itr,                  ///< [in] The thread block's base output iterator for storing to
-    T                   (&items)[ITEMS_PER_THREAD], ///< [in] Data to store
-    int                 valid_items)                ///< [in] Number of valid items to write
-{
-    int tid         = linear_tid & (PtxArchProps::WARP_THREADS - 1);
-    int wid         = linear_tid >> PtxArchProps::LOG_WARP_THREADS;
-    int warp_offset = wid * PtxArchProps::WARP_THREADS * ITEMS_PER_THREAD;
-
-    // Store directly in warp-striped order
-    #pragma unroll
-    for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-    {
-        if (warp_offset + tid + (ITEM * PtxArchProps::WARP_THREADS) < valid_items)
-        {
-            ThreadStore<MODIFIER>(block_itr + warp_offset + tid + (ITEM * PtxArchProps::WARP_THREADS), items[ITEM]);
-        }
-    }
-}
-
-
-
-//@}  end member group
-/******************************************************************//**
- * \name Blocked, vectorized I/O
- *********************************************************************/
-//@{
-
-/**
- * \brief Store a blocked arrangement of items across a thread block into a linear segment of items using the specified cache modifier.
- *
- * \blocked
- *
- * The output offset (\p block_ptr + \p block_offset) must be quad-item aligned,
- * which is the default starting offset returned by \p cudaMalloc()
- *
- * \par
- * The following conditions will prevent vectorization and storing will fall back to cub::BLOCK_STORE_DIRECT:
- *   - \p ITEMS_PER_THREAD is odd
- *   - The data type \p T is not a built-in primitive or CUDA vector type (e.g., \p short, \p int2, \p double, \p float2, etc.)
- *
- * \tparam MODIFIER             cub::PtxStoreModifier cache modifier.
- * \tparam T                    <b>[inferred]</b> The data type to store.
- * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
- *
- */
-template <
-    PtxStoreModifier    MODIFIER,
-    typename            T,
-    int                 ITEMS_PER_THREAD>
-__device__ __forceinline__ void StoreBlockedVectorized(
-    int                 linear_tid,                 ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
-    T                   *block_ptr,                 ///< [in] Input pointer for storing from
-    T                   (&items)[ITEMS_PER_THREAD]) ///< [in] Data to store
-{
-    enum
-    {
-        // Maximum CUDA vector size is 4 elements
-        MAX_VEC_SIZE = CUB_MIN(4, ITEMS_PER_THREAD),
-
-        // Vector size must be a power of two and an even divisor of the items per thread
-        VEC_SIZE = ((((MAX_VEC_SIZE - 1) & MAX_VEC_SIZE) == 0) && ((ITEMS_PER_THREAD % MAX_VEC_SIZE) == 0)) ?
-            MAX_VEC_SIZE :
-            1,
-
-        VECTORS_PER_THREAD = ITEMS_PER_THREAD / VEC_SIZE,
-    };
-
-    // Vector type
-    typedef typename VectorHelper<T, VEC_SIZE>::Type Vector;
-
-    // Alias global pointer
-    Vector *block_ptr_vectors = reinterpret_cast<Vector *>(block_ptr);
-
-    // Alias pointers (use "raw" array here which should get optimized away to prevent conservative PTXAS lmem spilling)
-    Vector raw_vector[VECTORS_PER_THREAD];
-    T *raw_items = reinterpret_cast<T*>(raw_vector);
-
-    // Copy
-    #pragma unroll
-    for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-    {
-        raw_items[ITEM] = items[ITEM];
-    }
-
-    // Direct-store using vector types
-    StoreBlocked<MODIFIER>(linear_tid, block_ptr_vectors, raw_vector);
-}
-
-
-//@}  end member group
-
-
-/** @} */       // end group IoModule
-
-
-//-----------------------------------------------------------------------------
-// Generic BlockStore abstraction
-//-----------------------------------------------------------------------------
-
-/**
- * \brief cub::BlockStoreAlgorithm enumerates alternative algorithms for cub::BlockStore to write a blocked arrangement of items across a CUDA thread block to a linear segment of memory.
- */
-enum BlockStoreAlgorithm
-{
-    /**
-     * \par Overview
-     *
-     * A [<em>blocked arrangement</em>](index.html#sec5sec4) of data is written
-     * directly to memory.  The thread block writes items in a parallel "raking" fashion:
-     * thread<sub><em>i</em></sub> writes the <em>i</em><sup>th</sup> segment of consecutive elements.
-     *
-     * \par Performance Considerations
-     * - The utilization of memory transactions (coalescing) decreases as the
-     *   access stride between threads increases (i.e., the number items per thread).
-     */
-    BLOCK_STORE_DIRECT,
-
-    /**
-     * \par Overview
-     *
-     * A [<em>blocked arrangement</em>](index.html#sec5sec4) of data is written directly
-     * to memory using CUDA's built-in vectorized stores as a coalescing optimization.
-     * The thread block writes items in a parallel "raking" fashion: thread<sub><em>i</em></sub> uses vector stores to
-     * write the <em>i</em><sup>th</sup> segment of consecutive elements.
-     *
-     * For example, <tt>st.global.v4.s32</tt> instructions will be generated when \p T = \p int and \p ITEMS_PER_THREAD > 4.
-     *
-     * \par Performance Considerations
-     * - The utilization of memory transactions (coalescing) remains high until the the
-     *   access stride between threads (i.e., the number items per thread) exceeds the
-     *   maximum vector store width (typically 4 items or 64B, whichever is lower).
-     * - The following conditions will prevent vectorization and writing will fall back to cub::BLOCK_STORE_DIRECT:
-     *   - \p ITEMS_PER_THREAD is odd
-     *   - The \p OutputIteratorRA is not a simple pointer type
-     *   - The block output offset is not quadword-aligned
-     *   - The data type \p T is not a built-in primitive or CUDA vector type (e.g., \p short, \p int2, \p double, \p float2, etc.)
-     */
-    BLOCK_STORE_VECTORIZE,
-
-    /**
-     * \par Overview
-     * A [<em>blocked arrangement</em>](index.html#sec5sec4) is locally
-     * transposed into a [<em>striped arrangement</em>](index.html#sec5sec4)
-     * which is then written to memory.  More specifically, cub::BlockExchange
-     * used to locally reorder the items into a
-     * [<em>striped arrangement</em>](index.html#sec5sec4), after which the
-     * thread block writes items in a parallel "strip-mining" fashion: consecutive
-     * items owned by thread<sub><em>i</em></sub> are written to memory with
-     * stride \p BLOCK_THREADS between them.
-     *
-     * \par Performance Considerations
-     * - The utilization of memory transactions (coalescing) remains high regardless
-     *   of items written per thread.
-     * - The local reordering incurs slightly longer latencies and throughput than the
-     *   direct cub::BLOCK_STORE_DIRECT and cub::BLOCK_STORE_VECTORIZE alternatives.
-     */
-    BLOCK_STORE_TRANSPOSE,
-
-    /**
-     * \par Overview
-     * A [<em>blocked arrangement</em>](index.html#sec5sec4) is locally
-     * transposed into a [<em>warp-striped arrangement</em>](index.html#sec5sec4)
-     * which is then written to memory.  More specifically, cub::BlockExchange used
-     * to locally reorder the items into a
-     * [<em>warp-striped arrangement</em>](index.html#sec5sec4), after which
-     * each warp writes its own contiguous segment in a parallel "strip-mining" fashion:
-     * consecutive items owned by lane<sub><em>i</em></sub> are written to memory
-     * with stride \p WARP_THREADS between them.
-     *
-     * \par Performance Considerations
-     * - The utilization of memory transactions (coalescing) remains high regardless
-     *   of items written per thread.
-     * - The local reordering incurs slightly longer latencies and throughput than the
-     *   direct cub::BLOCK_STORE_DIRECT and cub::BLOCK_STORE_VECTORIZE alternatives.
-     */
-    BLOCK_STORE_WARP_TRANSPOSE,
-};
-
-
-
-/**
- * \addtogroup BlockModule
- * @{
- */
-
-
-/**
- * \brief The BlockStore class provides [<em>collective</em>](index.html#sec0) data movement methods for writing a [<em>blocked arrangement</em>](index.html#sec5sec4) of items partitioned across a CUDA thread block to a linear segment of memory.  ![](block_store_logo.png)
- *
- * \par Overview
- * The BlockStore class provides a single data movement abstraction that can be specialized
- * to implement different cub::BlockStoreAlgorithm strategies.  This facilitates different
- * performance policies for different architectures, data types, granularity sizes, etc.
- *
- * \par Optionally, BlockStore can be specialized by different data movement strategies:
- *   -# <b>cub::BLOCK_STORE_DIRECT</b>.  A [<em>blocked arrangement</em>](index.html#sec5sec4) of data is written
- *      directly to memory. [More...](\ref cub::BlockStoreAlgorithm)
- *   -# <b>cub::BLOCK_STORE_VECTORIZE</b>.  A [<em>blocked arrangement</em>](index.html#sec5sec4)
- *      of data is written directly to memory using CUDA's built-in vectorized stores as a
- *      coalescing optimization.  [More...](\ref cub::BlockStoreAlgorithm)
- *   -# <b>cub::BLOCK_STORE_TRANSPOSE</b>.  A [<em>blocked arrangement</em>](index.html#sec5sec4)
- *      is locally transposed into a [<em>striped arrangement</em>](index.html#sec5sec4) which is
- *      then written to memory.  [More...](\ref cub::BlockStoreAlgorithm)
- *   -# <b>cub::BLOCK_STORE_WARP_TRANSPOSE</b>.  A [<em>blocked arrangement</em>](index.html#sec5sec4)
- *      is locally transposed into a [<em>warp-striped arrangement</em>](index.html#sec5sec4) which is
- *      then written to memory.  [More...](\ref cub::BlockStoreAlgorithm)
- *
- * \tparam OutputIteratorRA     The input iterator type (may be a simple pointer type).
- * \tparam BLOCK_THREADS        The thread block size in threads.
- * \tparam ITEMS_PER_THREAD     The number of consecutive items partitioned onto each thread.
- * \tparam ALGORITHM            <b>[optional]</b> cub::BlockStoreAlgorithm tuning policy enumeration.  default: cub::BLOCK_STORE_DIRECT.
- * \tparam MODIFIER             <b>[optional]</b> cub::PtxStoreModifier cache modifier.  default: cub::STORE_DEFAULT.
- * \tparam WARP_TIME_SLICING    <b>[optional]</b> For transposition-based cub::BlockStoreAlgorithm parameterizations that utilize shared memory: When \p true, only use enough shared memory for a single warp's worth of data, time-slicing the block-wide exchange over multiple synchronized rounds (default: false)
- *
- * \par A Simple Example
- * \blockcollective{BlockStore}
- * \par
- * The code snippet below illustrates the storing of a "blocked" arrangement
- * of 512 integers across 128 threads (where each thread owns 4 consecutive items)
- * into a linear segment of memory.  The store is specialized for \p BLOCK_STORE_WARP_TRANSPOSE,
- * meaning items are locally reordered among threads so that memory references will be
- * efficiently coalesced using a warp-striped access pattern.
- * \par
- * \code
- * #include <cub/cub.cuh>
- *
- * __global__ void ExampleKernel(int *d_data, ...)
- * {
- *     // Specialize BlockStore for 128 threads owning 4 integer items each
- *     typedef cub::BlockStore<int*, 128, 4, BLOCK_STORE_WARP_TRANSPOSE> BlockStore;
- *
- *     // Allocate shared memory for BlockStore
- *     __shared__ typename BlockStore::TempStorage temp_storage;
- *
- *     // Obtain a segment of consecutive items that are blocked across threads
- *     int thread_data[4];
- *     ...
- *
- *     // Store items to linear memory
- *     int thread_data[4];
- *     BlockStore(temp_storage).Store(d_data, thread_data);
- *
- * \endcode
- * \par
- * Suppose the set of \p thread_data across the block of threads is
- * <tt>{ [0,1,2,3], [4,5,6,7], ..., [508,509,510,511] }</tt>.
- * The output \p d_data will be <tt>0, 1, 2, 3, 4, 5, ...</tt>.
- *
- */
-template <
-    typename                OutputIteratorRA,
-    int                     BLOCK_THREADS,
-    int                     ITEMS_PER_THREAD,
-    BlockStoreAlgorithm     ALGORITHM           = BLOCK_STORE_DIRECT,
-    PtxStoreModifier        MODIFIER            = STORE_DEFAULT,
-    bool                    WARP_TIME_SLICING   = false>
-class BlockStore
-{
-private:
-    /******************************************************************************
-     * Constants and typed definitions
-     ******************************************************************************/
-
-    // Data type of input iterator
-    typedef typename std::iterator_traits<OutputIteratorRA>::value_type T;
-
-
-    /******************************************************************************
-     * Algorithmic variants
-     ******************************************************************************/
-
-    /// Store helper
-    template <BlockStoreAlgorithm _POLICY, int DUMMY = 0>
-    struct StoreInternal;
-
-
-    /**
-     * BLOCK_STORE_DIRECT specialization of store helper
-     */
-    template <int DUMMY>
-    struct StoreInternal<BLOCK_STORE_DIRECT, DUMMY>
-    {
-        /// Shared memory storage layout type
-        typedef NullType TempStorage;
-
-        /// Linear thread-id
-        int linear_tid;
-
-        /// Constructor
-        __device__ __forceinline__ StoreInternal(
-            TempStorage &temp_storage,
-            int linear_tid)
-        :
-            linear_tid(linear_tid)
-        {}
-
-        /// Store items into a linear segment of memory
-        __device__ __forceinline__ void Store(
-            OutputIteratorRA    block_itr,                  ///< [in] The thread block's base output iterator for storing to
-            T                   (&items)[ITEMS_PER_THREAD]) ///< [in] Data to store
-        {
-            StoreBlocked<MODIFIER>(linear_tid, block_itr, items);
-        }
-
-        /// Store items into a linear segment of memory, guarded by range
-        __device__ __forceinline__ void Store(
-            OutputIteratorRA    block_itr,                  ///< [in] The thread block's base output iterator for storing to
-            T                   (&items)[ITEMS_PER_THREAD], ///< [in] Data to store
-            int                 valid_items)                ///< [in] Number of valid items to write
-        {
-            StoreBlocked<MODIFIER>(linear_tid, block_itr, items, valid_items);
-        }
-    };
-
-
-    /**
-     * BLOCK_STORE_VECTORIZE specialization of store helper
-     */
-    template <int DUMMY>
-    struct StoreInternal<BLOCK_STORE_VECTORIZE, DUMMY>
-    {
-        /// Shared memory storage layout type
-        typedef NullType TempStorage;
-
-        /// Linear thread-id
-        int linear_tid;
-
-        /// Constructor
-        __device__ __forceinline__ StoreInternal(
-            TempStorage &temp_storage,
-            int linear_tid)
-        :
-            linear_tid(linear_tid)
-        {}
-
-        /// Store items into a linear segment of memory, specialized for native pointer types (attempts vectorization)
-        __device__ __forceinline__ void Store(
-            T                   *block_ptr,                 ///< [in] The thread block's base output iterator for storing to
-            T                   (&items)[ITEMS_PER_THREAD]) ///< [in] Data to store
-        {
-            StoreBlockedVectorized<MODIFIER>(linear_tid, block_ptr, items);
-        }
-
-        /// Store items into a linear segment of memory, specialized for opaque input iterators (skips vectorization)
-        template <typename _OutputIteratorRA>
-        __device__ __forceinline__ void Store(
-            _OutputIteratorRA   block_itr,                  ///< [in] The thread block's base output iterator for storing to
-            T                   (&items)[ITEMS_PER_THREAD]) ///< [in] Data to store
-        {
-            StoreBlocked<MODIFIER>(linear_tid, block_itr, items);
-        }
-
-        /// Store items into a linear segment of memory, guarded by range
-        __device__ __forceinline__ void Store(
-            OutputIteratorRA    block_itr,                  ///< [in] The thread block's base output iterator for storing to
-            T                   (&items)[ITEMS_PER_THREAD], ///< [in] Data to store
-            int                 valid_items)                ///< [in] Number of valid items to write
-        {
-            StoreBlocked<MODIFIER>(linear_tid, block_itr, items, valid_items);
-        }
-    };
-
-
-    /**
-     * BLOCK_STORE_TRANSPOSE specialization of store helper
-     */
-    template <int DUMMY>
-    struct StoreInternal<BLOCK_STORE_TRANSPOSE, DUMMY>
-    {
-        // BlockExchange utility type for keys
-        typedef BlockExchange<T, BLOCK_THREADS, ITEMS_PER_THREAD, WARP_TIME_SLICING> BlockExchange;
-
-        /// Shared memory storage layout type
-        typedef typename BlockExchange::TempStorage _TempStorage;
-
-        /// Alias wrapper allowing storage to be unioned
-        struct TempStorage : Uninitialized<_TempStorage> {};
-
-        /// Thread reference to shared storage
-        _TempStorage &temp_storage;
-
-        /// Linear thread-id
-        int linear_tid;
-
-        /// Constructor
-        __device__ __forceinline__ StoreInternal(
-            TempStorage &temp_storage,
-            int linear_tid)
-        :
-            temp_storage(temp_storage.Alias()),
-            linear_tid(linear_tid)
-        {}
-
-        /// Store items into a linear segment of memory
-        __device__ __forceinline__ void Store(
-            OutputIteratorRA    block_itr,                  ///< [in] The thread block's base output iterator for storing to
-            T                   (&items)[ITEMS_PER_THREAD]) ///< [in] Data to store
-        {
-            BlockExchange(temp_storage).BlockedToStriped(items);
-            StoreStriped<MODIFIER, BLOCK_THREADS>(linear_tid, block_itr, items);
-        }
-
-        /// Store items into a linear segment of memory, guarded by range
-        __device__ __forceinline__ void Store(
-            OutputIteratorRA    block_itr,                  ///< [in] The thread block's base output iterator for storing to
-            T                   (&items)[ITEMS_PER_THREAD], ///< [in] Data to store
-            int                 valid_items)                ///< [in] Number of valid items to write
-        {
-            BlockExchange(temp_storage).BlockedToStriped(items);
-            StoreStriped<MODIFIER, BLOCK_THREADS>(linear_tid, block_itr, items, valid_items);
-        }
-    };
-
-
-    /**
-     * BLOCK_STORE_WARP_TRANSPOSE specialization of store helper
-     */
-    template <int DUMMY>
-    struct StoreInternal<BLOCK_STORE_WARP_TRANSPOSE, DUMMY>
-    {
-        enum
-        {
-            WARP_THREADS = PtxArchProps::WARP_THREADS
-        };
-
-        // Assert BLOCK_THREADS must be a multiple of WARP_THREADS
-        CUB_STATIC_ASSERT((BLOCK_THREADS % WARP_THREADS == 0), "BLOCK_THREADS must be a multiple of WARP_THREADS");
-
-        // BlockExchange utility type for keys
-        typedef BlockExchange<T, BLOCK_THREADS, ITEMS_PER_THREAD, WARP_TIME_SLICING> BlockExchange;
-
-        /// Shared memory storage layout type
-        typedef typename BlockExchange::TempStorage _TempStorage;
-
-        /// Alias wrapper allowing storage to be unioned
-        struct TempStorage : Uninitialized<_TempStorage> {};
-
-        /// Thread reference to shared storage
-        _TempStorage &temp_storage;
-
-        /// Linear thread-id
-        int linear_tid;
-
-        /// Constructor
-        __device__ __forceinline__ StoreInternal(
-            TempStorage &temp_storage,
-            int linear_tid)
-        :
-            temp_storage(temp_storage.Alias()),
-            linear_tid(linear_tid)
-        {}
-
-        /// Store items into a linear segment of memory
-        __device__ __forceinline__ void Store(
-            OutputIteratorRA    block_itr,                  ///< [in] The thread block's base output iterator for storing to
-            T                   (&items)[ITEMS_PER_THREAD]) ///< [in] Data to store
-        {
-            BlockExchange(temp_storage).BlockedToWarpStriped(items);
-            StoreWarpStriped<MODIFIER>(linear_tid, block_itr, items);
-        }
-
-        /// Store items into a linear segment of memory, guarded by range
-        __device__ __forceinline__ void Store(
-            OutputIteratorRA    block_itr,                  ///< [in] The thread block's base output iterator for storing to
-            T                   (&items)[ITEMS_PER_THREAD], ///< [in] Data to store
-            int                 valid_items)                ///< [in] Number of valid items to write
-        {
-            BlockExchange(temp_storage).BlockedToWarpStriped(items);
-            StoreWarpStriped<MODIFIER>(linear_tid, block_itr, items, valid_items);
-        }
-    };
-
-    /******************************************************************************
-     * Type definitions
-     ******************************************************************************/
-
-    /// Internal load implementation to use
-    typedef StoreInternal<ALGORITHM> InternalStore;
-
-
-    /// Shared memory storage layout type
-    typedef typename InternalStore::TempStorage _TempStorage;
-
-
-    /******************************************************************************
-     * Utility methods
-     ******************************************************************************/
-
-    /// Internal storage allocator
-    __device__ __forceinline__ _TempStorage& PrivateStorage()
-    {
-        __shared__ _TempStorage private_storage;
-        return private_storage;
-    }
-
-
-    /******************************************************************************
-     * Thread fields
-     ******************************************************************************/
-
-    /// Thread reference to shared storage
-    _TempStorage &temp_storage;
-
-    /// Linear thread-id
-    int linear_tid;
-
-public:
-
-
-    /// \smemstorage{BlockStore}
-    struct TempStorage : Uninitialized<_TempStorage> {};
-
-
-    /******************************************************************//**
-     * \name Collective constructors
-     *********************************************************************/
-    //@{
-
-    /**
-     * \brief Collective constructor for 1D thread blocks using a private static allocation of shared memory as temporary storage.  Threads are identified using <tt>threadIdx.x</tt>.
-     */
-    __device__ __forceinline__ BlockStore()
-    :
-        temp_storage(PrivateStorage()),
-        linear_tid(threadIdx.x)
-    {}
-
-
-    /**
-     * \brief Collective constructor for 1D thread blocks using the specified memory allocation as temporary storage.  Threads are identified using <tt>threadIdx.x</tt>.
-     */
-    __device__ __forceinline__ BlockStore(
-        TempStorage &temp_storage)             ///< [in] Reference to memory allocation having layout type TempStorage
-    :
-        temp_storage(temp_storage.Alias()),
-        linear_tid(threadIdx.x)
-    {}
-
-
-    /**
-     * \brief Collective constructor using a private static allocation of shared memory as temporary storage.  Each thread is identified using the supplied linear thread identifier
-     */
-    __device__ __forceinline__ BlockStore(
-        int linear_tid)                        ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
-    :
-        temp_storage(PrivateStorage()),
-        linear_tid(linear_tid)
-    {}
-
-
-    /**
-     * \brief Collective constructor using the specified memory allocation as temporary storage.  Each thread is identified using the supplied linear thread identifier.
-     */
-    __device__ __forceinline__ BlockStore(
-        TempStorage &temp_storage,             ///< [in] Reference to memory allocation having layout type TempStorage
-        int linear_tid)                        ///< [in] <b>[optional]</b> A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
-    :
-        temp_storage(temp_storage.Alias()),
-        linear_tid(linear_tid)
-    {}
-
-
-    //@}  end member group
-    /******************************************************************//**
-     * \name Data movement
-     *********************************************************************/
-    //@{
-
-
-    /**
-     * \brief Store items into a linear segment of memory.
-     *
-     * \blocked
-     *
-     * The code snippet below illustrates the storing of a "blocked" arrangement
-     * of 512 integers across 128 threads (where each thread owns 4 consecutive items)
-     * into a linear segment of memory.  The store is specialized for \p BLOCK_STORE_WARP_TRANSPOSE,
-     * meaning items are locally reordered among threads so that memory references will be
-     * efficiently coalesced using a warp-striped access pattern.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(int *d_data, ...)
-     * {
-     *     // Specialize BlockStore for 128 threads owning 4 integer items each
-     *     typedef cub::BlockStore<int*, 128, 4, BLOCK_STORE_WARP_TRANSPOSE> BlockStore;
-     *
-     *     // Allocate shared memory for BlockStore
-     *     __shared__ typename BlockStore::TempStorage temp_storage;
-     *
-     *     // Obtain a segment of consecutive items that are blocked across threads
-     *     int thread_data[4];
-     *     ...
-     *
-     *     // Store items to linear memory
-     *     int thread_data[4];
-     *     BlockStore(temp_storage).Store(d_data, thread_data);
-     *
-     * \endcode
-     * \par
-     * Suppose the set of \p thread_data across the block of threads is
-     * <tt>{ [0,1,2,3], [4,5,6,7], ..., [508,509,510,511] }</tt>.
-     * The output \p d_data will be <tt>0, 1, 2, 3, 4, 5, ...</tt>.
-     *
-     */
-    __device__ __forceinline__ void Store(
-        OutputIteratorRA    block_itr,                  ///< [in] The thread block's base output iterator for storing to
-        T                   (&items)[ITEMS_PER_THREAD]) ///< [in] Data to store
-    {
-        InternalStore(temp_storage, linear_tid).Store(block_itr, items);
-    }
-
-    /**
-     * \brief Store items into a linear segment of memory, guarded by range.
-     *
-     * \blocked
-     *
-     * The code snippet below illustrates the guarded storing of a "blocked" arrangement
-     * of 512 integers across 128 threads (where each thread owns 4 consecutive items)
-     * into a linear segment of memory.  The store is specialized for \p BLOCK_STORE_WARP_TRANSPOSE,
-     * meaning items are locally reordered among threads so that memory references will be
-     * efficiently coalesced using a warp-striped access pattern.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(int *d_data, int valid_items, ...)
-     * {
-     *     // Specialize BlockStore for 128 threads owning 4 integer items each
-     *     typedef cub::BlockStore<int*, 128, 4, BLOCK_STORE_WARP_TRANSPOSE> BlockStore;
-     *
-     *     // Allocate shared memory for BlockStore
-     *     __shared__ typename BlockStore::TempStorage temp_storage;
-     *
-     *     // Obtain a segment of consecutive items that are blocked across threads
-     *     int thread_data[4];
-     *     ...
-     *
-     *     // Store items to linear memory
-     *     int thread_data[4];
-     *     BlockStore(temp_storage).Store(d_data, thread_data, valid_items);
-     *
-     * \endcode
-     * \par
-     * Suppose the set of \p thread_data across the block of threads is
-     * <tt>{ [0,1,2,3], [4,5,6,7], ..., [508,509,510,511] }</tt> and \p valid_items is \p 5.
-     * The output \p d_data will be <tt>0, 1, 2, 3, 4, ?, ?, ?, ...</tt>, with
-     * only the first two threads being unmasked to store portions of valid data.
-     *
-     */
-    __device__ __forceinline__ void Store(
-        OutputIteratorRA    block_itr,                  ///< [in] The thread block's base output iterator for storing to
-        T                   (&items)[ITEMS_PER_THREAD], ///< [in] Data to store
-        int                 valid_items)                ///< [in] Number of valid items to write
-    {
-        InternalStore(temp_storage, linear_tid).Store(block_itr, items, valid_items);
-    }
-};
-
-/** @} */       // end group BlockModule
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
-
diff --git a/lib/kokkos/TPL/cub/block/specializations/block_histogram_atomic.cuh b/lib/kokkos/TPL/cub/block/specializations/block_histogram_atomic.cuh
deleted file mode 100644
index ecc980098c..0000000000
--- a/lib/kokkos/TPL/cub/block/specializations/block_histogram_atomic.cuh
+++ /dev/null
@@ -1,85 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * The cub::BlockHistogramAtomic class provides atomic-based methods for constructing block-wide histograms from data samples partitioned across a CUDA thread block.
- */
-
-#pragma once
-
-#include "../../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-/**
- * \brief The BlockHistogramAtomic class provides atomic-based methods for constructing block-wide histograms from data samples partitioned across a CUDA thread block.
- */
-template <
-    typename                T,
-    int                     BLOCK_THREADS,
-    int                     ITEMS_PER_THREAD,
-    int                     BINS>
-struct BlockHistogramAtomic
-{
-    /// Shared memory storage layout type
-    struct TempStorage {};
-
-
-    /// Constructor
-    __device__ __forceinline__ BlockHistogramAtomic(
-        TempStorage     &temp_storage,
-        int             linear_tid)
-    {}
-
-
-    /// Composite data onto an existing histogram
-    template <
-        typename            HistoCounter>
-    __device__ __forceinline__ void Composite(
-        T                   (&items)[ITEMS_PER_THREAD],     ///< [in] Calling thread's input values to histogram
-        HistoCounter        histogram[BINS])                 ///< [out] Reference to shared/global memory histogram
-    {
-        // Update histogram
-        #pragma unroll
-        for (int i = 0; i < ITEMS_PER_THREAD; ++i)
-        {
-              atomicAdd(histogram + items[i], 1);
-        }
-    }
-
-};
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
-
diff --git a/lib/kokkos/TPL/cub/block/specializations/block_histogram_sort.cuh b/lib/kokkos/TPL/cub/block/specializations/block_histogram_sort.cuh
deleted file mode 100644
index e81edec6c3..0000000000
--- a/lib/kokkos/TPL/cub/block/specializations/block_histogram_sort.cuh
+++ /dev/null
@@ -1,197 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * The cub::BlockHistogramSort class provides sorting-based methods for constructing block-wide histograms from data samples partitioned across a CUDA thread block.
- */
-
-#pragma once
-
-#include "../../block/block_radix_sort.cuh"
-#include "../../block/block_discontinuity.cuh"
-#include "../../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-
-/**
- * \brief The BlockHistogramSort class provides sorting-based methods for constructing block-wide histograms from data samples partitioned across a CUDA thread block.
- */
-template <
-    typename                T,
-    int                     BLOCK_THREADS,
-    int                     ITEMS_PER_THREAD,
-    int                     BINS>
-struct BlockHistogramSort
-{
-    // Parameterize BlockRadixSort type for our thread block
-    typedef BlockRadixSort<T, BLOCK_THREADS, ITEMS_PER_THREAD> BlockRadixSortT;
-
-    // Parameterize BlockDiscontinuity type for our thread block
-    typedef BlockDiscontinuity<T, BLOCK_THREADS> BlockDiscontinuityT;
-
-    // Shared memory
-    union _TempStorage
-    {
-        // Storage for sorting bin values
-        typename BlockRadixSortT::TempStorage sort;
-
-        struct
-        {
-            // Storage for detecting discontinuities in the tile of sorted bin values
-            typename BlockDiscontinuityT::TempStorage flag;
-
-            // Storage for noting begin/end offsets of bin runs in the tile of sorted bin values
-            unsigned int run_begin[BINS];
-            unsigned int run_end[BINS];
-        };
-    };
-
-
-    /// Alias wrapper allowing storage to be unioned
-    struct TempStorage : Uninitialized<_TempStorage> {};
-
-
-    // Thread fields
-    _TempStorage &temp_storage;
-    int linear_tid;
-
-
-    /// Constructor
-    __device__ __forceinline__ BlockHistogramSort(
-        TempStorage     &temp_storage,
-        int             linear_tid)
-    :
-        temp_storage(temp_storage.Alias()),
-        linear_tid(linear_tid)
-    {}
-
-
-    // Discontinuity functor
-    struct DiscontinuityOp
-    {
-        // Reference to temp_storage
-        _TempStorage &temp_storage;
-
-        // Constructor
-        __device__ __forceinline__ DiscontinuityOp(_TempStorage &temp_storage) :
-            temp_storage(temp_storage)
-        {}
-
-        // Discontinuity predicate
-        __device__ __forceinline__ bool operator()(const T &a, const T &b, unsigned int b_index)
-        {
-            if (a != b)
-            {
-                // Note the begin/end offsets in shared storage
-                temp_storage.run_begin[b] = b_index;
-                temp_storage.run_end[a] = b_index;
-
-                return true;
-            }
-            else
-            {
-                return false;
-            }
-        }
-    };
-
-
-    // Composite data onto an existing histogram
-    template <
-        typename            HistoCounter>
-    __device__ __forceinline__ void Composite(
-        T                   (&items)[ITEMS_PER_THREAD],     ///< [in] Calling thread's input values to histogram
-        HistoCounter        histogram[BINS])                 ///< [out] Reference to shared/global memory histogram
-    {
-        enum { TILE_SIZE = BLOCK_THREADS * ITEMS_PER_THREAD };
-
-        // Sort bytes in blocked arrangement
-        BlockRadixSortT(temp_storage.sort, linear_tid).Sort(items);
-
-        __syncthreads();
-
-        // Initialize the shared memory's run_begin and run_end for each bin
-        int histo_offset = 0;
-
-        #pragma unroll
-        for(; histo_offset + BLOCK_THREADS <= BINS; histo_offset += BLOCK_THREADS)
-        {
-            temp_storage.run_begin[histo_offset + linear_tid] = TILE_SIZE;
-            temp_storage.run_end[histo_offset + linear_tid] = TILE_SIZE;
-        }
-        // Finish up with guarded initialization if necessary
-        if ((BINS % BLOCK_THREADS != 0) && (histo_offset + linear_tid < BINS))
-        {
-            temp_storage.run_begin[histo_offset + linear_tid] = TILE_SIZE;
-            temp_storage.run_end[histo_offset + linear_tid] = TILE_SIZE;
-        }
-
-        __syncthreads();
-
-        int flags[ITEMS_PER_THREAD];    // unused
-
-        // Compute head flags to demarcate contiguous runs of the same bin in the sorted tile
-        DiscontinuityOp flag_op(temp_storage);
-        BlockDiscontinuityT(temp_storage.flag, linear_tid).FlagHeads(flags, items, flag_op);
-
-        // Update begin for first item
-        if (linear_tid == 0) temp_storage.run_begin[items[0]] = 0;
-
-        __syncthreads();
-
-        // Composite into histogram
-        histo_offset = 0;
-
-        #pragma unroll
-        for(; histo_offset + BLOCK_THREADS <= BINS; histo_offset += BLOCK_THREADS)
-        {
-            int thread_offset = histo_offset + linear_tid;
-            HistoCounter count = temp_storage.run_end[thread_offset] - temp_storage.run_begin[thread_offset];
-            histogram[thread_offset] += count;
-        }
-        // Finish up with guarded composition if necessary
-        if ((BINS % BLOCK_THREADS != 0) && (histo_offset + linear_tid < BINS))
-        {
-            int thread_offset = histo_offset + linear_tid;
-            HistoCounter count = temp_storage.run_end[thread_offset] - temp_storage.run_begin[thread_offset];
-            histogram[thread_offset] += count;
-        }
-    }
-
-};
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
-
diff --git a/lib/kokkos/TPL/cub/block/specializations/block_reduce_raking.cuh b/lib/kokkos/TPL/cub/block/specializations/block_reduce_raking.cuh
deleted file mode 100644
index 434d25a872..0000000000
--- a/lib/kokkos/TPL/cub/block/specializations/block_reduce_raking.cuh
+++ /dev/null
@@ -1,214 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * cub::BlockReduceRaking provides raking-based methods of parallel reduction across a CUDA threadblock
- */
-
-#pragma once
-
-#include "../../block/block_raking_layout.cuh"
-#include "../../warp/warp_reduce.cuh"
-#include "../../thread/thread_reduce.cuh"
-#include "../../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-/**
- * \brief BlockReduceRaking provides raking-based methods of parallel reduction across a CUDA threadblock
- */
-template <
-    typename    T,              ///< Data type being reduced
-    int         BLOCK_THREADS>  ///< The thread block size in threads
-struct BlockReduceRaking
-{
-    /// Layout type for padded threadblock raking grid
-    typedef BlockRakingLayout<T, BLOCK_THREADS, 1> BlockRakingLayout;
-
-    ///  WarpReduce utility type
-    typedef typename WarpReduce<T, 1, BlockRakingLayout::RAKING_THREADS>::InternalWarpReduce WarpReduce;
-
-    /// Constants
-    enum
-    {
-        /// Number of raking threads
-        RAKING_THREADS = BlockRakingLayout::RAKING_THREADS,
-
-        /// Number of raking elements per warp synchronous raking thread
-        SEGMENT_LENGTH = BlockRakingLayout::SEGMENT_LENGTH,
-
-        /// Cooperative work can be entirely warp synchronous
-        WARP_SYNCHRONOUS = (RAKING_THREADS == BLOCK_THREADS),
-
-        /// Whether or not warp-synchronous reduction should be unguarded (i.e., the warp-reduction elements is a power of two
-        WARP_SYNCHRONOUS_UNGUARDED = ((RAKING_THREADS & (RAKING_THREADS - 1)) == 0),
-
-        /// Whether or not accesses into smem are unguarded
-        RAKING_UNGUARDED = BlockRakingLayout::UNGUARDED,
-
-    };
-
-
-    /// Shared memory storage layout type
-    struct _TempStorage
-    {
-        typename WarpReduce::TempStorage            warp_storage;        ///< Storage for warp-synchronous reduction
-        typename BlockRakingLayout::TempStorage     raking_grid;         ///< Padded threadblock raking grid
-    };
-
-
-    /// Alias wrapper allowing storage to be unioned
-    struct TempStorage : Uninitialized<_TempStorage> {};
-
-
-    // Thread fields
-    _TempStorage &temp_storage;
-    int linear_tid;
-
-
-    /// Constructor
-    __device__ __forceinline__ BlockReduceRaking(
-        TempStorage &temp_storage,
-        int linear_tid)
-    :
-        temp_storage(temp_storage.Alias()),
-        linear_tid(linear_tid)
-    {}
-
-
-    /// Computes a threadblock-wide reduction using addition (+) as the reduction operator. The first num_valid threads each contribute one reduction partial.  The return value is only valid for thread<sub>0</sub>.
-    template <bool FULL_TILE>
-    __device__ __forceinline__ T Sum(
-        T                   partial,            ///< [in] Calling thread's input partial reductions
-        int                 num_valid)          ///< [in] Number of valid elements (may be less than BLOCK_THREADS)
-    {
-        cub::Sum reduction_op;
-
-        if (WARP_SYNCHRONOUS)
-        {
-            // Short-circuit directly to warp synchronous reduction (unguarded if active threads is a power-of-two)
-            partial = WarpReduce(temp_storage.warp_storage, 0, linear_tid).template Sum<FULL_TILE, SEGMENT_LENGTH>(
-                partial,
-                num_valid);
-        }
-        else
-        {
-            // Place partial into shared memory grid.
-            *BlockRakingLayout::PlacementPtr(temp_storage.raking_grid, linear_tid) = partial;
-
-            __syncthreads();
-
-            // Reduce parallelism to one warp
-            if (linear_tid < RAKING_THREADS)
-            {
-                // Raking reduction in grid
-                T *raking_segment = BlockRakingLayout::RakingPtr(temp_storage.raking_grid, linear_tid);
-                partial = raking_segment[0];
-
-                #pragma unroll
-                for (int ITEM = 1; ITEM < SEGMENT_LENGTH; ITEM++)
-                {
-                    // Update partial if addend is in range
-                    if ((FULL_TILE && RAKING_UNGUARDED) || ((linear_tid * SEGMENT_LENGTH) + ITEM < num_valid))
-                    {
-                        partial = reduction_op(partial, raking_segment[ITEM]);
-                    }
-                }
-
-                partial = WarpReduce(temp_storage.warp_storage, 0, linear_tid).template Sum<FULL_TILE && RAKING_UNGUARDED, SEGMENT_LENGTH>(
-                    partial,
-                    num_valid);
-            }
-        }
-
-        return partial;
-    }
-
-
-    /// Computes a threadblock-wide reduction using the specified reduction operator. The first num_valid threads each contribute one reduction partial.  The return value is only valid for thread<sub>0</sub>.
-    template <
-        bool                FULL_TILE,
-        typename            ReductionOp>
-    __device__ __forceinline__ T Reduce(
-        T                   partial,            ///< [in] Calling thread's input partial reductions
-        int                 num_valid,          ///< [in] Number of valid elements (may be less than BLOCK_THREADS)
-        ReductionOp         reduction_op)       ///< [in] Binary reduction operator
-    {
-        if (WARP_SYNCHRONOUS)
-        {
-            // Short-circuit directly to warp synchronous reduction (unguarded if active threads is a power-of-two)
-            partial = WarpReduce(temp_storage.warp_storage, 0, linear_tid).template Reduce<FULL_TILE, SEGMENT_LENGTH>(
-                partial,
-                num_valid,
-                reduction_op);
-        }
-        else
-        {
-            // Place partial into shared memory grid.
-            *BlockRakingLayout::PlacementPtr(temp_storage.raking_grid, linear_tid) = partial;
-
-            __syncthreads();
-
-            // Reduce parallelism to one warp
-            if (linear_tid < RAKING_THREADS)
-            {
-                // Raking reduction in grid
-                T *raking_segment = BlockRakingLayout::RakingPtr(temp_storage.raking_grid, linear_tid);
-                partial = raking_segment[0];
-
-                #pragma unroll
-                for (int ITEM = 1; ITEM < SEGMENT_LENGTH; ITEM++)
-                {
-                    // Update partial if addend is in range
-                    if ((FULL_TILE && RAKING_UNGUARDED) || ((linear_tid * SEGMENT_LENGTH) + ITEM < num_valid))
-                    {
-                        partial = reduction_op(partial, raking_segment[ITEM]);
-                    }
-                }
-
-                partial = WarpReduce(temp_storage.warp_storage, 0, linear_tid).template Reduce<FULL_TILE && RAKING_UNGUARDED, SEGMENT_LENGTH>(
-                    partial,
-                    num_valid,
-                    reduction_op);
-            }
-        }
-
-        return partial;
-    }
-
-};
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
-
diff --git a/lib/kokkos/TPL/cub/block/specializations/block_reduce_warp_reductions.cuh b/lib/kokkos/TPL/cub/block/specializations/block_reduce_warp_reductions.cuh
deleted file mode 100644
index 0e316dd17e..0000000000
--- a/lib/kokkos/TPL/cub/block/specializations/block_reduce_warp_reductions.cuh
+++ /dev/null
@@ -1,198 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * cub::BlockReduceWarpReductions provides variants of warp-reduction-based parallel reduction across a CUDA threadblock
- */
-
-#pragma once
-
-#include "../../warp/warp_reduce.cuh"
-#include "../../util_arch.cuh"
-#include "../../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-/**
- * \brief BlockReduceWarpReductions provides variants of warp-reduction-based parallel reduction across a CUDA threadblock
- */
-template <
-    typename    T,              ///< Data type being reduced
-    int         BLOCK_THREADS>  ///< The thread block size in threads
-struct BlockReduceWarpReductions
-{
-    /// Constants
-    enum
-    {
-        /// Number of active warps
-        WARPS = (BLOCK_THREADS + PtxArchProps::WARP_THREADS - 1) / PtxArchProps::WARP_THREADS,
-
-        /// The logical warp size for warp reductions
-        LOGICAL_WARP_SIZE = CUB_MIN(BLOCK_THREADS, PtxArchProps::WARP_THREADS),
-
-        /// Whether or not the logical warp size evenly divides the threadblock size
-        EVEN_WARP_MULTIPLE = (BLOCK_THREADS % LOGICAL_WARP_SIZE == 0)
-    };
-
-
-    ///  WarpReduce utility type
-    typedef typename WarpReduce<T, WARPS, LOGICAL_WARP_SIZE>::InternalWarpReduce WarpReduce;
-
-
-    /// Shared memory storage layout type
-    struct _TempStorage
-    {
-        typename WarpReduce::TempStorage    warp_reduce;                ///< Buffer for warp-synchronous scan
-        T                                   warp_aggregates[WARPS];     ///< Shared totals from each warp-synchronous scan
-        T                                   block_prefix;               ///< Shared prefix for the entire threadblock
-    };
-
-    /// Alias wrapper allowing storage to be unioned
-    struct TempStorage : Uninitialized<_TempStorage> {};
-
-
-    // Thread fields
-    _TempStorage &temp_storage;
-    int linear_tid;
-    int warp_id;
-    int lane_id;
-
-
-    /// Constructor
-    __device__ __forceinline__ BlockReduceWarpReductions(
-        TempStorage &temp_storage,
-        int linear_tid)
-    :
-        temp_storage(temp_storage.Alias()),
-        linear_tid(linear_tid),
-        warp_id((BLOCK_THREADS <= PtxArchProps::WARP_THREADS) ?
-            0 :
-            linear_tid / PtxArchProps::WARP_THREADS),
-        lane_id((BLOCK_THREADS <= PtxArchProps::WARP_THREADS) ?
-            linear_tid :
-            linear_tid % PtxArchProps::WARP_THREADS)
-    {}
-
-
-    /// Returns block-wide aggregate in <em>thread</em><sub>0</sub>.
-    template <
-        bool                FULL_TILE,
-        typename            ReductionOp>
-    __device__ __forceinline__ T ApplyWarpAggregates(
-        ReductionOp         reduction_op,       ///< [in] Binary scan operator
-        T                   warp_aggregate,     ///< [in] <b>[<em>lane</em><sub>0</sub>s only]</b> Warp-wide aggregate reduction of input items
-        int                 num_valid)          ///< [in] Number of valid elements (may be less than BLOCK_THREADS)
-    {
-        // Share lane aggregates
-        if (lane_id == 0)
-        {
-            temp_storage.warp_aggregates[warp_id] = warp_aggregate;
-        }
-
-        __syncthreads();
-
-        // Update total aggregate in warp 0, lane 0
-        if (linear_tid == 0)
-        {
-            #pragma unroll
-            for (int SUCCESSOR_WARP = 1; SUCCESSOR_WARP < WARPS; SUCCESSOR_WARP++)
-            {
-                if (FULL_TILE || (SUCCESSOR_WARP * LOGICAL_WARP_SIZE < num_valid))
-                {
-                    warp_aggregate = reduction_op(warp_aggregate, temp_storage.warp_aggregates[SUCCESSOR_WARP]);
-                }
-            }
-        }
-
-        return warp_aggregate;
-    }
-
-
-    /// Computes a threadblock-wide reduction using addition (+) as the reduction operator. The first num_valid threads each contribute one reduction partial.  The return value is only valid for thread<sub>0</sub>.
-    template <bool FULL_TILE>
-    __device__ __forceinline__ T Sum(
-        T                   input,          ///< [in] Calling thread's input partial reductions
-        int                 num_valid)      ///< [in] Number of valid elements (may be less than BLOCK_THREADS)
-    {
-        cub::Sum     reduction_op;
-        unsigned int    warp_offset = warp_id * LOGICAL_WARP_SIZE;
-        unsigned int    warp_num_valid = (FULL_TILE && EVEN_WARP_MULTIPLE) ?
-                            LOGICAL_WARP_SIZE :
-                            (warp_offset < num_valid) ?
-                                num_valid - warp_offset :
-                                0;
-
-        // Warp reduction in every warp
-        T warp_aggregate = WarpReduce(temp_storage.warp_reduce, warp_id, lane_id).template Sum<(FULL_TILE && EVEN_WARP_MULTIPLE), 1>(
-            input,
-            warp_num_valid);
-
-        // Update outputs and block_aggregate with warp-wide aggregates from lane-0s
-        return ApplyWarpAggregates<FULL_TILE>(reduction_op, warp_aggregate, num_valid);
-    }
-
-
-    /// Computes a threadblock-wide reduction using the specified reduction operator. The first num_valid threads each contribute one reduction partial.  The return value is only valid for thread<sub>0</sub>.
-    template <
-        bool                FULL_TILE,
-        typename            ReductionOp>
-    __device__ __forceinline__ T Reduce(
-        T                   input,              ///< [in] Calling thread's input partial reductions
-        int                 num_valid,          ///< [in] Number of valid elements (may be less than BLOCK_THREADS)
-        ReductionOp         reduction_op)       ///< [in] Binary reduction operator
-    {
-        unsigned int    warp_id = (WARPS == 1) ? 0 : (linear_tid / LOGICAL_WARP_SIZE);
-        unsigned int    warp_offset = warp_id * LOGICAL_WARP_SIZE;
-        unsigned int    warp_num_valid = (FULL_TILE && EVEN_WARP_MULTIPLE) ?
-                            LOGICAL_WARP_SIZE :
-                            (warp_offset < num_valid) ?
-                                num_valid - warp_offset :
-                                0;
-
-        // Warp reduction in every warp
-        T warp_aggregate = WarpReduce(temp_storage.warp_reduce, warp_id, lane_id).template Reduce<(FULL_TILE && EVEN_WARP_MULTIPLE), 1>(
-            input,
-            warp_num_valid,
-            reduction_op);
-
-        // Update outputs and block_aggregate with warp-wide aggregates from lane-0s
-        return ApplyWarpAggregates<FULL_TILE>(reduction_op, warp_aggregate, num_valid);
-    }
-
-};
-
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
-
diff --git a/lib/kokkos/TPL/cub/block/specializations/block_scan_raking.cuh b/lib/kokkos/TPL/cub/block/specializations/block_scan_raking.cuh
deleted file mode 100644
index 75e15d95cf..0000000000
--- a/lib/kokkos/TPL/cub/block/specializations/block_scan_raking.cuh
+++ /dev/null
@@ -1,761 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-
-/**
- * \file
- * cub::BlockScanRaking provides variants of raking-based parallel prefix scan across a CUDA threadblock.
- */
-
-#pragma once
-
-#include "../../util_arch.cuh"
-#include "../../block/block_raking_layout.cuh"
-#include "../../thread/thread_reduce.cuh"
-#include "../../thread/thread_scan.cuh"
-#include "../../warp/warp_scan.cuh"
-#include "../../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-/**
- * \brief BlockScanRaking provides variants of raking-based parallel prefix scan across a CUDA threadblock.
- */
-template <
-    typename            T,              ///< Data type being scanned
-    int                 BLOCK_THREADS,  ///< The thread block size in threads
-    bool                MEMOIZE>        ///< Whether or not to buffer outer raking scan partials to incur fewer shared memory reads at the expense of higher register pressure
-struct BlockScanRaking
-{
-    /// Layout type for padded threadblock raking grid
-    typedef BlockRakingLayout<T, BLOCK_THREADS> BlockRakingLayout;
-
-    /// Constants
-    enum
-    {
-        /// Number of active warps
-        WARPS = (BLOCK_THREADS + PtxArchProps::WARP_THREADS - 1) / PtxArchProps::WARP_THREADS,
-
-        /// Number of raking threads
-        RAKING_THREADS = BlockRakingLayout::RAKING_THREADS,
-
-        /// Number of raking elements per warp synchronous raking thread
-        SEGMENT_LENGTH = BlockRakingLayout::SEGMENT_LENGTH,
-
-        /// Cooperative work can be entirely warp synchronous
-        WARP_SYNCHRONOUS = (BLOCK_THREADS == RAKING_THREADS),
-    };
-
-    ///  WarpScan utility type
-    typedef WarpScan<T, 1, RAKING_THREADS> WarpScan;
-
-    /// Shared memory storage layout type
-    struct _TempStorage
-    {
-        typename WarpScan::TempStorage              warp_scan;          ///< Buffer for warp-synchronous scan
-        typename BlockRakingLayout::TempStorage     raking_grid;        ///< Padded threadblock raking grid
-        T                                           block_aggregate;    ///< Block aggregate
-    };
-
-
-    /// Alias wrapper allowing storage to be unioned
-    struct TempStorage : Uninitialized<_TempStorage> {};
-
-
-    // Thread fields
-    _TempStorage    &temp_storage;
-    int             linear_tid;
-    T               cached_segment[SEGMENT_LENGTH];
-
-
-    /// Constructor
-    __device__ __forceinline__ BlockScanRaking(
-        TempStorage &temp_storage,
-        int linear_tid)
-    :
-        temp_storage(temp_storage.Alias()),
-        linear_tid(linear_tid)
-    {}
-
-    /// Performs upsweep raking reduction, returning the aggregate
-    template <typename ScanOp>
-    __device__ __forceinline__ T Upsweep(
-        ScanOp scan_op)
-    {
-        T *smem_raking_ptr = BlockRakingLayout::RakingPtr(temp_storage.raking_grid, linear_tid);
-        T *raking_ptr;
-
-        if (MEMOIZE)
-        {
-            // Copy data into registers
-            #pragma unroll
-            for (int i = 0; i < SEGMENT_LENGTH; i++)
-            {
-                cached_segment[i] = smem_raking_ptr[i];
-            }
-            raking_ptr = cached_segment;
-        }
-        else
-        {
-            raking_ptr = smem_raking_ptr;
-        }
-
-        T raking_partial = raking_ptr[0];
-
-        #pragma unroll
-        for (int i = 1; i < SEGMENT_LENGTH; i++)
-        {
-            if ((BlockRakingLayout::UNGUARDED) || (((linear_tid * SEGMENT_LENGTH) + i) < BLOCK_THREADS))
-            {
-                raking_partial = scan_op(raking_partial, raking_ptr[i]);
-            }
-        }
-
-        return raking_partial;
-    }
-
-
-    /// Performs exclusive downsweep raking scan
-    template <typename ScanOp>
-    __device__ __forceinline__ void ExclusiveDownsweep(
-        ScanOp          scan_op,
-        T               raking_partial,
-        bool            apply_prefix = true)
-    {
-        T *smem_raking_ptr = BlockRakingLayout::RakingPtr(temp_storage.raking_grid, linear_tid);
-
-        T *raking_ptr = (MEMOIZE) ?
-            cached_segment :
-            smem_raking_ptr;
-
-        ThreadScanExclusive<SEGMENT_LENGTH>(raking_ptr, raking_ptr, scan_op, raking_partial, apply_prefix);
-
-        if (MEMOIZE)
-        {
-            // Copy data back to smem
-            #pragma unroll
-            for (int i = 0; i < SEGMENT_LENGTH; i++)
-            {
-                smem_raking_ptr[i] = cached_segment[i];
-            }
-        }
-    }
-
-
-    /// Performs inclusive downsweep raking scan
-    template <typename ScanOp>
-    __device__ __forceinline__ void InclusiveDownsweep(
-        ScanOp          scan_op,
-        T               raking_partial,
-        bool            apply_prefix = true)
-    {
-        T *smem_raking_ptr = BlockRakingLayout::RakingPtr(temp_storage.raking_grid, linear_tid);
-
-        T *raking_ptr = (MEMOIZE) ?
-            cached_segment :
-            smem_raking_ptr;
-
-        ThreadScanInclusive<SEGMENT_LENGTH>(raking_ptr, raking_ptr, scan_op, raking_partial, apply_prefix);
-
-        if (MEMOIZE)
-        {
-            // Copy data back to smem
-            #pragma unroll
-            for (int i = 0; i < SEGMENT_LENGTH; i++)
-            {
-                smem_raking_ptr[i] = cached_segment[i];
-            }
-        }
-    }
-
-
-    /// Computes an exclusive threadblock-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
-    template <typename ScanOp>
-    __device__ __forceinline__ void ExclusiveScan(
-        T               input,              ///< [in] Calling thread's input items
-        T               &output,            ///< [out] Calling thread's output items (may be aliased to \p input)
-        const T         &identity,          ///< [in] Identity value
-        ScanOp          scan_op,            ///< [in] Binary scan operator
-        T               &block_aggregate)   ///< [out] Threadblock-wide aggregate reduction of input items
-    {
-        if (WARP_SYNCHRONOUS)
-        {
-            // Short-circuit directly to warp scan
-            WarpScan(temp_storage.warp_scan, 0, linear_tid).ExclusiveScan(
-                input,
-                output,
-                identity,
-                scan_op,
-                block_aggregate);
-        }
-        else
-        {
-            // Place thread partial into shared memory raking grid
-            T *placement_ptr = BlockRakingLayout::PlacementPtr(temp_storage.raking_grid, linear_tid);
-            *placement_ptr = input;
-
-            __syncthreads();
-
-            // Reduce parallelism down to just raking threads
-            if (linear_tid < RAKING_THREADS)
-            {
-                // Raking upsweep reduction in grid
-                T raking_partial = Upsweep(scan_op);
-
-                // Exclusive warp synchronous scan
-                WarpScan(temp_storage.warp_scan, 0, linear_tid).ExclusiveScan(
-                    raking_partial,
-                    raking_partial,
-                    identity,
-                    scan_op,
-                    temp_storage.block_aggregate);
-
-                // Exclusive raking downsweep scan
-                ExclusiveDownsweep(scan_op, raking_partial);
-            }
-
-            __syncthreads();
-
-            // Grab thread prefix from shared memory
-            output = *placement_ptr;
-
-            // Retrieve block aggregate
-            block_aggregate = temp_storage.block_aggregate;
-        }
-    }
-
-
-    /// Computes an exclusive threadblock-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
-    template <
-        typename        ScanOp,
-        typename        BlockPrefixOp>
-    __device__ __forceinline__ void ExclusiveScan(
-        T               input,                          ///< [in] Calling thread's input item
-        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
-        T               identity,                       ///< [in] Identity value
-        ScanOp          scan_op,                        ///< [in] Binary scan operator
-        T               &block_aggregate,               ///< [out] Threadblock-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
-        BlockPrefixOp   &block_prefix_op)               ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a threadblock-wide prefix to be applied to all inputs.
-    {
-        if (WARP_SYNCHRONOUS)
-        {
-            // Short-circuit directly to warp scan
-            WarpScan(temp_storage.warp_scan, 0, linear_tid).ExclusiveScan(
-                input,
-                output,
-                identity,
-                scan_op,
-                block_aggregate,
-                block_prefix_op);
-        }
-        else
-        {
-            // Place thread partial into shared memory raking grid
-            T *placement_ptr = BlockRakingLayout::PlacementPtr(temp_storage.raking_grid, linear_tid);
-            *placement_ptr = input;
-
-            __syncthreads();
-
-            // Reduce parallelism down to just raking threads
-            if (linear_tid < RAKING_THREADS)
-            {
-                // Raking upsweep reduction in grid
-                T raking_partial = Upsweep(scan_op);
-
-                // Exclusive warp synchronous scan
-                WarpScan(temp_storage.warp_scan, 0, linear_tid).ExclusiveScan(
-                    raking_partial,
-                    raking_partial,
-                    identity,
-                    scan_op,
-                    temp_storage.block_aggregate,
-                    block_prefix_op);
-
-                // Exclusive raking downsweep scan
-                ExclusiveDownsweep(scan_op, raking_partial);
-            }
-
-            __syncthreads();
-
-            // Grab thread prefix from shared memory
-            output = *placement_ptr;
-
-            // Retrieve block aggregate
-            block_aggregate = temp_storage.block_aggregate;
-        }
-    }
-
-
-    /// Computes an exclusive threadblock-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  Also provides every thread with the block-wide \p block_aggregate of all inputs.  With no identity value, the output computed for <em>thread</em><sub>0</sub> is undefined.
-    template <typename ScanOp>
-    __device__ __forceinline__ void ExclusiveScan(
-        T               input,                          ///< [in] Calling thread's input item
-        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
-        ScanOp          scan_op,                        ///< [in] Binary scan operator
-        T               &block_aggregate)               ///< [out] Threadblock-wide aggregate reduction of input items
-    {
-        if (WARP_SYNCHRONOUS)
-        {
-            // Short-circuit directly to warp scan
-            WarpScan(temp_storage.warp_scan, 0, linear_tid).ExclusiveScan(
-                input,
-                output,
-                scan_op,
-                block_aggregate);
-        }
-        else
-        {
-            // Place thread partial into shared memory raking grid
-            T *placement_ptr = BlockRakingLayout::PlacementPtr(temp_storage.raking_grid, linear_tid);
-            *placement_ptr = input;
-
-            __syncthreads();
-
-            // Reduce parallelism down to just raking threads
-            if (linear_tid < RAKING_THREADS)
-            {
-                // Raking upsweep reduction in grid
-                T raking_partial = Upsweep(scan_op);
-
-                // Exclusive warp synchronous scan
-                WarpScan(temp_storage.warp_scan, 0, linear_tid).ExclusiveScan(
-                    raking_partial,
-                    raking_partial,
-                    scan_op,
-                    temp_storage.block_aggregate);
-
-                // Exclusive raking downsweep scan
-                ExclusiveDownsweep(scan_op, raking_partial, (linear_tid != 0));
-            }
-
-            __syncthreads();
-
-            // Grab thread prefix from shared memory
-            output = *placement_ptr;
-
-            // Retrieve block aggregate
-            block_aggregate = temp_storage.block_aggregate;
-        }
-    }
-
-
-    /// Computes an exclusive threadblock-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
-    template <
-        typename ScanOp,
-        typename BlockPrefixOp>
-    __device__ __forceinline__ void ExclusiveScan(
-        T               input,                          ///< [in] Calling thread's input item
-        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
-        ScanOp          scan_op,                        ///< [in] Binary scan operator
-        T               &block_aggregate,               ///< [out] Threadblock-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
-        BlockPrefixOp   &block_prefix_op)               ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a threadblock-wide prefix to be applied to all inputs.
-    {
-        if (WARP_SYNCHRONOUS)
-        {
-            // Short-circuit directly to warp scan
-            WarpScan(temp_storage.warp_scan, 0, linear_tid).ExclusiveScan(
-                input,
-                output,
-                scan_op,
-                block_aggregate,
-                block_prefix_op);
-        }
-        else
-        {
-            // Place thread partial into shared memory raking grid
-            T *placement_ptr = BlockRakingLayout::PlacementPtr(temp_storage.raking_grid, linear_tid);
-            *placement_ptr = input;
-
-            __syncthreads();
-
-            // Reduce parallelism down to just raking threads
-            if (linear_tid < RAKING_THREADS)
-            {
-                // Raking upsweep reduction in grid
-                T raking_partial = Upsweep(scan_op);
-
-                // Exclusive warp synchronous scan
-                WarpScan(temp_storage.warp_scan, 0, linear_tid).ExclusiveScan(
-                    raking_partial,
-                    raking_partial,
-                    scan_op,
-                    temp_storage.block_aggregate,
-                    block_prefix_op);
-
-                // Exclusive raking downsweep scan
-                ExclusiveDownsweep(scan_op, raking_partial);
-            }
-
-            __syncthreads();
-
-            // Grab thread prefix from shared memory
-            output = *placement_ptr;
-
-            // Retrieve block aggregate
-            block_aggregate = temp_storage.block_aggregate;
-        }
-    }
-
-
-    /// Computes an exclusive threadblock-wide prefix scan using addition (+) as the scan operator.  Each thread contributes one input element.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
-    __device__ __forceinline__ void ExclusiveSum(
-        T               input,                          ///< [in] Calling thread's input item
-        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
-        T               &block_aggregate)               ///< [out] Threadblock-wide aggregate reduction of input items
-    {
-        if (WARP_SYNCHRONOUS)
-        {
-            // Short-circuit directly to warp scan
-            WarpScan(temp_storage.warp_scan, 0, linear_tid).ExclusiveSum(
-                input,
-                output,
-                block_aggregate);
-        }
-        else
-        {
-            // Raking scan
-            Sum scan_op;
-
-            // Place thread partial into shared memory raking grid
-            T *placement_ptr = BlockRakingLayout::PlacementPtr(temp_storage.raking_grid, linear_tid);
-            *placement_ptr = input;
-
-            __syncthreads();
-
-            // Reduce parallelism down to just raking threads
-            if (linear_tid < RAKING_THREADS)
-            {
-                // Raking upsweep reduction in grid
-                T raking_partial = Upsweep(scan_op);
-
-                // Exclusive warp synchronous scan
-                WarpScan(temp_storage.warp_scan, 0, linear_tid).ExclusiveSum(
-                    raking_partial,
-                    raking_partial,
-                    temp_storage.block_aggregate);
-
-                // Exclusive raking downsweep scan
-                ExclusiveDownsweep(scan_op, raking_partial);
-            }
-
-            __syncthreads();
-
-            // Grab thread prefix from shared memory
-            output = *placement_ptr;
-
-            // Retrieve block aggregate
-            block_aggregate = temp_storage.block_aggregate;
-        }
-    }
-
-
-    /// Computes an exclusive threadblock-wide prefix scan using addition (+) as the scan operator.  Each thread contributes one input element.  Instead of using 0 as the threadblock-wide prefix, the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
-    template <typename BlockPrefixOp>
-    __device__ __forceinline__ void ExclusiveSum(
-        T               input,                          ///< [in] Calling thread's input item
-        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
-        T               &block_aggregate,               ///< [out] Threadblock-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
-        BlockPrefixOp   &block_prefix_op)               ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a threadblock-wide prefix to be applied to all inputs.
-    {
-        if (WARP_SYNCHRONOUS)
-        {
-            // Short-circuit directly to warp scan
-            WarpScan(temp_storage.warp_scan, 0, linear_tid).ExclusiveSum(
-                input,
-                output,
-                block_aggregate,
-                block_prefix_op);
-        }
-        else
-        {
-            // Raking scan
-            Sum scan_op;
-
-            // Place thread partial into shared memory raking grid
-            T *placement_ptr = BlockRakingLayout::PlacementPtr(temp_storage.raking_grid, linear_tid);
-            *placement_ptr = input;
-
-            __syncthreads();
-
-            // Reduce parallelism down to just raking threads
-            if (linear_tid < RAKING_THREADS)
-            {
-                // Raking upsweep reduction in grid
-                T raking_partial = Upsweep(scan_op);
-
-                // Exclusive warp synchronous scan
-                WarpScan(temp_storage.warp_scan, 0, linear_tid).ExclusiveSum(
-                    raking_partial,
-                    raking_partial,
-                    temp_storage.block_aggregate,
-                    block_prefix_op);
-
-                // Exclusive raking downsweep scan
-                ExclusiveDownsweep(scan_op, raking_partial);
-            }
-
-            __syncthreads();
-
-            // Grab thread prefix from shared memory
-            output = *placement_ptr;
-
-            // Retrieve block aggregate
-            block_aggregate = temp_storage.block_aggregate;
-        }
-    }
-
-
-    /// Computes an inclusive threadblock-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
-    template <typename ScanOp>
-    __device__ __forceinline__ void InclusiveScan(
-        T               input,                          ///< [in] Calling thread's input item
-        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
-        ScanOp          scan_op,                        ///< [in] Binary scan operator
-        T               &block_aggregate)               ///< [out] Threadblock-wide aggregate reduction of input items
-    {
-        if (WARP_SYNCHRONOUS)
-        {
-            // Short-circuit directly to warp scan
-            WarpScan(temp_storage.warp_scan, 0, linear_tid).InclusiveScan(
-                input,
-                output,
-                scan_op,
-                block_aggregate);
-        }
-        else
-        {
-            // Place thread partial into shared memory raking grid
-            T *placement_ptr = BlockRakingLayout::PlacementPtr(temp_storage.raking_grid, linear_tid);
-            *placement_ptr = input;
-
-            __syncthreads();
-
-            // Reduce parallelism down to just raking threads
-            if (linear_tid < RAKING_THREADS)
-            {
-                // Raking upsweep reduction in grid
-                T raking_partial = Upsweep(scan_op);
-
-                // Exclusive warp synchronous scan
-                WarpScan(temp_storage.warp_scan, 0, linear_tid).ExclusiveScan(
-                    raking_partial,
-                    raking_partial,
-                    scan_op,
-                    temp_storage.block_aggregate);
-
-                // Inclusive raking downsweep scan
-                InclusiveDownsweep(scan_op, raking_partial, (linear_tid != 0));
-            }
-
-            __syncthreads();
-
-            // Grab thread prefix from shared memory
-            output = *placement_ptr;
-
-            // Retrieve block aggregate
-            block_aggregate = temp_storage.block_aggregate;
-        }
-    }
-
-
-    /// Computes an inclusive threadblock-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
-    template <
-        typename ScanOp,
-        typename BlockPrefixOp>
-    __device__ __forceinline__ void InclusiveScan(
-        T               input,                          ///< [in] Calling thread's input item
-        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
-        ScanOp          scan_op,                        ///< [in] Binary scan operator
-        T               &block_aggregate,               ///< [out] Threadblock-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
-        BlockPrefixOp   &block_prefix_op)               ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a threadblock-wide prefix to be applied to all inputs.
-    {
-        if (WARP_SYNCHRONOUS)
-        {
-            // Short-circuit directly to warp scan
-            WarpScan(temp_storage.warp_scan, 0, linear_tid).InclusiveScan(
-                input,
-                output,
-                scan_op,
-                block_aggregate,
-                block_prefix_op);
-        }
-        else
-        {
-            // Place thread partial into shared memory raking grid
-            T *placement_ptr = BlockRakingLayout::PlacementPtr(temp_storage.raking_grid, linear_tid);
-            *placement_ptr = input;
-
-            __syncthreads();
-
-            // Reduce parallelism down to just raking threads
-            if (linear_tid < RAKING_THREADS)
-            {
-                // Raking upsweep reduction in grid
-                T raking_partial = Upsweep(scan_op);
-
-                // Warp synchronous scan
-                WarpScan(temp_storage.warp_scan, 0, linear_tid).ExclusiveScan(
-                    raking_partial,
-                    raking_partial,
-                    scan_op,
-                    temp_storage.block_aggregate,
-                    block_prefix_op);
-
-                // Inclusive raking downsweep scan
-                InclusiveDownsweep(scan_op, raking_partial);
-            }
-
-            __syncthreads();
-
-            // Grab thread prefix from shared memory
-            output = *placement_ptr;
-
-            // Retrieve block aggregate
-            block_aggregate = temp_storage.block_aggregate;
-        }
-    }
-
-
-    /// Computes an inclusive threadblock-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
-    __device__ __forceinline__ void InclusiveSum(
-        T               input,                          ///< [in] Calling thread's input item
-        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
-        T               &block_aggregate)               ///< [out] Threadblock-wide aggregate reduction of input items
-    {
-        if (WARP_SYNCHRONOUS)
-        {
-            // Short-circuit directly to warp scan
-            WarpScan(temp_storage.warp_scan, 0, linear_tid).InclusiveSum(
-                input,
-                output,
-                block_aggregate);
-        }
-        else
-        {
-            // Raking scan
-            Sum scan_op;
-
-            // Place thread partial into shared memory raking grid
-            T *placement_ptr = BlockRakingLayout::PlacementPtr(temp_storage.raking_grid, linear_tid);
-            *placement_ptr = input;
-
-            __syncthreads();
-
-            // Reduce parallelism down to just raking threads
-            if (linear_tid < RAKING_THREADS)
-            {
-                // Raking upsweep reduction in grid
-                T raking_partial = Upsweep(scan_op);
-
-                // Exclusive warp synchronous scan
-                WarpScan(temp_storage.warp_scan, 0, linear_tid).ExclusiveSum(
-                    raking_partial,
-                    raking_partial,
-                    temp_storage.block_aggregate);
-
-                // Inclusive raking downsweep scan
-                InclusiveDownsweep(scan_op, raking_partial, (linear_tid != 0));
-            }
-
-            __syncthreads();
-
-            // Grab thread prefix from shared memory
-            output = *placement_ptr;
-
-            // Retrieve block aggregate
-            block_aggregate = temp_storage.block_aggregate;
-        }
-    }
-
-
-    /// Computes an inclusive threadblock-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  Instead of using 0 as the threadblock-wide prefix, the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
-    template <typename BlockPrefixOp>
-    __device__ __forceinline__ void InclusiveSum(
-        T               input,                          ///< [in] Calling thread's input item
-        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
-        T               &block_aggregate,               ///< [out] Threadblock-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
-        BlockPrefixOp   &block_prefix_op)               ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a threadblock-wide prefix to be applied to all inputs.
-    {
-        if (WARP_SYNCHRONOUS)
-        {
-            // Short-circuit directly to warp scan
-            WarpScan(temp_storage.warp_scan, 0, linear_tid).InclusiveSum(
-                input,
-                output,
-                block_aggregate,
-                block_prefix_op);
-        }
-        else
-        {
-            // Raking scan
-            Sum scan_op;
-
-            // Place thread partial into shared memory raking grid
-            T *placement_ptr = BlockRakingLayout::PlacementPtr(temp_storage.raking_grid, linear_tid);
-            *placement_ptr = input;
-
-            __syncthreads();
-
-            // Reduce parallelism down to just raking threads
-            if (linear_tid < RAKING_THREADS)
-            {
-                // Raking upsweep reduction in grid
-                T raking_partial = Upsweep(scan_op);
-
-                // Warp synchronous scan
-                WarpScan(temp_storage.warp_scan, 0, linear_tid).ExclusiveSum(
-                    raking_partial,
-                    raking_partial,
-                    temp_storage.block_aggregate,
-                    block_prefix_op);
-
-                // Inclusive raking downsweep scan
-                InclusiveDownsweep(scan_op, raking_partial);
-            }
-
-            __syncthreads();
-
-            // Grab thread prefix from shared memory
-            output = *placement_ptr;
-
-            // Retrieve block aggregate
-            block_aggregate = temp_storage.block_aggregate;
-        }
-    }
-
-};
-
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
-
diff --git a/lib/kokkos/TPL/cub/block/specializations/block_scan_warp_scans.cuh b/lib/kokkos/TPL/cub/block/specializations/block_scan_warp_scans.cuh
deleted file mode 100644
index f7af3613de..0000000000
--- a/lib/kokkos/TPL/cub/block/specializations/block_scan_warp_scans.cuh
+++ /dev/null
@@ -1,342 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * cub::BlockScanWarpscans provides warpscan-based variants of parallel prefix scan across a CUDA threadblock.
- */
-
-#pragma once
-
-#include "../../util_arch.cuh"
-#include "../../warp/warp_scan.cuh"
-#include "../../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-/**
- * \brief BlockScanWarpScans provides warpscan-based variants of parallel prefix scan across a CUDA threadblock.
- */
-template <
-    typename            T,
-    int                 BLOCK_THREADS>
-struct BlockScanWarpScans
-{
-    /// Constants
-    enum
-    {
-        /// Number of active warps
-        WARPS = (BLOCK_THREADS + PtxArchProps::WARP_THREADS - 1) / PtxArchProps::WARP_THREADS,
-    };
-
-    ///  WarpScan utility type
-    typedef WarpScan<T, WARPS, PtxArchProps::WARP_THREADS> WarpScan;
-
-    /// Shared memory storage layout type
-    struct _TempStorage
-    {
-        typename WarpScan::TempStorage      warp_scan;                  ///< Buffer for warp-synchronous scan
-        T                                   warp_aggregates[WARPS];     ///< Shared totals from each warp-synchronous scan
-        T                                   block_prefix;               ///< Shared prefix for the entire threadblock
-    };
-
-
-    /// Alias wrapper allowing storage to be unioned
-    struct TempStorage : Uninitialized<_TempStorage> {};
-
-
-    // Thread fields
-    _TempStorage &temp_storage;
-    int linear_tid;
-    int warp_id;
-    int lane_id;
-
-
-    /// Constructor
-    __device__ __forceinline__ BlockScanWarpScans(
-        TempStorage &temp_storage,
-        int linear_tid)
-    :
-        temp_storage(temp_storage.Alias()),
-        linear_tid(linear_tid),
-        warp_id((BLOCK_THREADS <= PtxArchProps::WARP_THREADS) ?
-            0 :
-            linear_tid / PtxArchProps::WARP_THREADS),
-        lane_id((BLOCK_THREADS <= PtxArchProps::WARP_THREADS) ?
-            linear_tid :
-            linear_tid % PtxArchProps::WARP_THREADS)
-    {}
-
-
-    /// Update the calling thread's partial reduction with the warp-wide aggregates from preceding warps.  Also returns block-wide aggregate in <em>thread</em><sub>0</sub>.
-    template <typename ScanOp>
-    __device__ __forceinline__ void ApplyWarpAggregates(
-        T               &partial,           ///< [out] The calling thread's partial reduction
-        ScanOp          scan_op,            ///< [in] Binary scan operator
-        T               warp_aggregate,     ///< [in] <b>[<em>lane</em><sub>0</sub>s only]</b> Warp-wide aggregate reduction of input items
-        T               &block_aggregate,   ///< [out] Threadblock-wide aggregate reduction of input items
-        bool            lane_valid = true)  ///< [in] Whether or not the partial belonging to the current thread is valid
-    {
-        // Share lane aggregates
-        temp_storage.warp_aggregates[warp_id] = warp_aggregate;
-
-        __syncthreads();
-
-        block_aggregate = temp_storage.warp_aggregates[0];
-
-        #pragma unroll
-        for (int WARP = 1; WARP < WARPS; WARP++)
-        {
-            if (warp_id == WARP)
-            {
-                partial = (lane_valid) ?
-                    scan_op(block_aggregate, partial) :     // fold it in our valid partial
-                    block_aggregate;                        // replace our invalid partial with the aggregate
-            }
-
-            block_aggregate = scan_op(block_aggregate, temp_storage.warp_aggregates[WARP]);
-        }
-    }
-
-
-    /// Computes an exclusive threadblock-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
-    template <typename ScanOp>
-    __device__ __forceinline__ void ExclusiveScan(
-        T               input,              ///< [in] Calling thread's input items
-        T               &output,            ///< [out] Calling thread's output items (may be aliased to \p input)
-        const T         &identity,          ///< [in] Identity value
-        ScanOp          scan_op,            ///< [in] Binary scan operator
-        T               &block_aggregate)   ///< [out] Threadblock-wide aggregate reduction of input items
-    {
-        T warp_aggregate;
-        WarpScan(temp_storage.warp_scan, warp_id, lane_id).ExclusiveScan(input, output, identity, scan_op, warp_aggregate);
-
-        // Update outputs and block_aggregate with warp-wide aggregates
-        ApplyWarpAggregates(output, scan_op, warp_aggregate, block_aggregate);
-    }
-
-
-    /// Computes an exclusive threadblock-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
-    template <
-        typename ScanOp,
-        typename BlockPrefixOp>
-    __device__ __forceinline__ void ExclusiveScan(
-        T               input,                          ///< [in] Calling thread's input item
-        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
-        T               identity,                       ///< [in] Identity value
-        ScanOp          scan_op,                        ///< [in] Binary scan operator
-        T               &block_aggregate,               ///< [out] Threadblock-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
-        BlockPrefixOp   &block_prefix_op)               ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a threadblock-wide prefix to be applied to all inputs.
-    {
-        ExclusiveScan(input, output, identity, scan_op, block_aggregate);
-
-        // Compute and share threadblock prefix
-        if (warp_id == 0)
-        {
-            temp_storage.block_prefix = block_prefix_op(block_aggregate);
-        }
-
-        __syncthreads();
-
-        // Incorporate threadblock prefix into outputs
-        output = scan_op(temp_storage.block_prefix, output);
-    }
-
-
-    /// Computes an exclusive threadblock-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  Also provides every thread with the block-wide \p block_aggregate of all inputs.  With no identity value, the output computed for <em>thread</em><sub>0</sub> is undefined.
-    template <typename ScanOp>
-    __device__ __forceinline__ void ExclusiveScan(
-        T               input,                          ///< [in] Calling thread's input item
-        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
-        ScanOp          scan_op,                        ///< [in] Binary scan operator
-        T               &block_aggregate)               ///< [out] Threadblock-wide aggregate reduction of input items
-    {
-        T warp_aggregate;
-        WarpScan(temp_storage.warp_scan, warp_id, lane_id).ExclusiveScan(input, output, scan_op, warp_aggregate);
-
-        // Update outputs and block_aggregate with warp-wide aggregates
-        ApplyWarpAggregates(output, scan_op, warp_aggregate, block_aggregate, (lane_id > 0));
-    }
-
-
-    /// Computes an exclusive threadblock-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
-    template <
-        typename ScanOp,
-        typename BlockPrefixOp>
-    __device__ __forceinline__ void ExclusiveScan(
-        T               input,                          ///< [in] Calling thread's input item
-        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
-        ScanOp          scan_op,                        ///< [in] Binary scan operator
-        T               &block_aggregate,               ///< [out] Threadblock-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
-        BlockPrefixOp   &block_prefix_op)               ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a threadblock-wide prefix to be applied to all inputs.
-    {
-        ExclusiveScan(input, output, scan_op, block_aggregate);
-
-        // Compute and share threadblock prefix
-        if (warp_id == 0)
-        {
-            temp_storage.block_prefix = block_prefix_op(block_aggregate);
-        }
-
-        __syncthreads();
-
-        // Incorporate threadblock prefix into outputs
-        output = (linear_tid == 0) ?
-            temp_storage.block_prefix :
-            scan_op(temp_storage.block_prefix, output);
-    }
-
-
-    /// Computes an exclusive threadblock-wide prefix scan using addition (+) as the scan operator.  Each thread contributes one input element.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
-    __device__ __forceinline__ void ExclusiveSum(
-        T               input,                          ///< [in] Calling thread's input item
-        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
-        T               &block_aggregate)               ///< [out] Threadblock-wide aggregate reduction of input items
-    {
-        T warp_aggregate;
-        WarpScan(temp_storage.warp_scan, warp_id, lane_id).ExclusiveSum(input, output, warp_aggregate);
-
-        // Update outputs and block_aggregate with warp-wide aggregates from lane-0s
-        ApplyWarpAggregates(output, Sum(), warp_aggregate, block_aggregate);
-    }
-
-
-    /// Computes an exclusive threadblock-wide prefix scan using addition (+) as the scan operator.  Each thread contributes one input element.  Instead of using 0 as the threadblock-wide prefix, the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
-    template <typename BlockPrefixOp>
-    __device__ __forceinline__ void ExclusiveSum(
-        T               input,                          ///< [in] Calling thread's input item
-        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
-        T               &block_aggregate,               ///< [out] Threadblock-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
-        BlockPrefixOp   &block_prefix_op)               ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a threadblock-wide prefix to be applied to all inputs.
-    {
-        ExclusiveSum(input, output, block_aggregate);
-
-        // Compute and share threadblock prefix
-        if (warp_id == 0)
-        {
-            temp_storage.block_prefix = block_prefix_op(block_aggregate);
-        }
-
-        __syncthreads();
-
-        // Incorporate threadblock prefix into outputs
-        Sum scan_op;
-        output = scan_op(temp_storage.block_prefix, output);
-    }
-
-
-    /// Computes an inclusive threadblock-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
-    template <typename ScanOp>
-    __device__ __forceinline__ void InclusiveScan(
-        T               input,                          ///< [in] Calling thread's input item
-        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
-        ScanOp          scan_op,                        ///< [in] Binary scan operator
-        T               &block_aggregate)               ///< [out] Threadblock-wide aggregate reduction of input items
-    {
-        T warp_aggregate;
-        WarpScan(temp_storage.warp_scan, warp_id, lane_id).InclusiveScan(input, output, scan_op, warp_aggregate);
-
-        // Update outputs and block_aggregate with warp-wide aggregates from lane-0s
-        ApplyWarpAggregates(output, scan_op, warp_aggregate, block_aggregate);
-
-    }
-
-
-    /// Computes an inclusive threadblock-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
-    template <
-        typename ScanOp,
-        typename BlockPrefixOp>
-    __device__ __forceinline__ void InclusiveScan(
-        T               input,                          ///< [in] Calling thread's input item
-        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
-        ScanOp          scan_op,                        ///< [in] Binary scan operator
-        T               &block_aggregate,               ///< [out] Threadblock-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
-        BlockPrefixOp   &block_prefix_op)               ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a threadblock-wide prefix to be applied to all inputs.
-    {
-        InclusiveScan(input, output, scan_op, block_aggregate);
-
-        // Compute and share threadblock prefix
-        if (warp_id == 0)
-        {
-            temp_storage.block_prefix = block_prefix_op(block_aggregate);
-        }
-
-        __syncthreads();
-
-        // Incorporate threadblock prefix into outputs
-        output = scan_op(temp_storage.block_prefix, output);
-    }
-
-
-    /// Computes an inclusive threadblock-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
-    __device__ __forceinline__ void InclusiveSum(
-        T               input,                          ///< [in] Calling thread's input item
-        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
-        T               &block_aggregate)               ///< [out] Threadblock-wide aggregate reduction of input items
-    {
-        T warp_aggregate;
-        WarpScan(temp_storage.warp_scan, warp_id, lane_id).InclusiveSum(input, output, warp_aggregate);
-
-        // Update outputs and block_aggregate with warp-wide aggregates from lane-0s
-        ApplyWarpAggregates(output, Sum(), warp_aggregate, block_aggregate);
-    }
-
-
-    /// Computes an inclusive threadblock-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  Instead of using 0 as the threadblock-wide prefix, the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
-    template <typename BlockPrefixOp>
-    __device__ __forceinline__ void InclusiveSum(
-        T               input,                          ///< [in] Calling thread's input item
-        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
-        T               &block_aggregate,               ///< [out] Threadblock-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
-        BlockPrefixOp   &block_prefix_op)               ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a threadblock-wide prefix to be applied to all inputs.
-    {
-        InclusiveSum(input, output, block_aggregate);
-
-        // Compute and share threadblock prefix
-        if (warp_id == 0)
-        {
-            temp_storage.block_prefix = block_prefix_op(block_aggregate);
-        }
-
-        __syncthreads();
-
-        // Incorporate threadblock prefix into outputs
-        Sum scan_op;
-        output = scan_op(temp_storage.block_prefix, output);
-    }
-
-};
-
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
-
diff --git a/lib/kokkos/TPL/cub/cub.cuh b/lib/kokkos/TPL/cub/cub.cuh
deleted file mode 100644
index dbb77da225..0000000000
--- a/lib/kokkos/TPL/cub/cub.cuh
+++ /dev/null
@@ -1,84 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * CUB umbrella include file
- */
-
-#pragma once
-
-
-// Block
-#include "block/block_histogram.cuh"
-#include "block/block_discontinuity.cuh"
-#include "block/block_exchange.cuh"
-#include "block/block_load.cuh"
-#include "block/block_radix_rank.cuh"
-#include "block/block_radix_sort.cuh"
-#include "block/block_reduce.cuh"
-#include "block/block_scan.cuh"
-#include "block/block_store.cuh"
-
-// Device
-#include "device/device_histogram.cuh"
-#include "device/device_radix_sort.cuh"
-#include "device/device_reduce.cuh"
-#include "device/device_scan.cuh"
-
-// Grid
-//#include "grid/grid_barrier.cuh"
-#include "grid/grid_even_share.cuh"
-#include "grid/grid_mapping.cuh"
-#include "grid/grid_queue.cuh"
-
-// Host
-#include "host/spinlock.cuh"
-
-// Thread
-#include "thread/thread_load.cuh"
-#include "thread/thread_operators.cuh"
-#include "thread/thread_reduce.cuh"
-#include "thread/thread_scan.cuh"
-#include "thread/thread_store.cuh"
-
-// Warp
-#include "warp/warp_reduce.cuh"
-#include "warp/warp_scan.cuh"
-
-// Util
-#include "util_allocator.cuh"
-#include "util_arch.cuh"
-#include "util_debug.cuh"
-#include "util_device.cuh"
-#include "util_macro.cuh"
-#include "util_ptx.cuh"
-#include "util_type.cuh"
-#include "util_iterator.cuh"
-#include "util_vector.cuh"
-
diff --git a/lib/kokkos/TPL/cub/device/block/block_histo_tiles.cuh b/lib/kokkos/TPL/cub/device/block/block_histo_tiles.cuh
deleted file mode 100644
index e1165d60c3..0000000000
--- a/lib/kokkos/TPL/cub/device/block/block_histo_tiles.cuh
+++ /dev/null
@@ -1,322 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- *
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- *
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * cub::BlockHistogramTiles implements a stateful abstraction of CUDA thread blocks for histogramming multiple tiles as part of device-wide histogram.
- */
-
-#pragma once
-
-#include <iterator>
-
-#include "specializations/block_histo_tiles_gatomic.cuh"
-#include "specializations/block_histo_tiles_satomic.cuh"
-#include "specializations/block_histo_tiles_sort.cuh"
-#include "../../util_type.cuh"
-#include "../../grid/grid_mapping.cuh"
-#include "../../grid/grid_even_share.cuh"
-#include "../../grid/grid_queue.cuh"
-#include "../../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-/******************************************************************************
- * Algorithmic variants
- ******************************************************************************/
-
-
-/**
- * \brief BlockHistogramTilesAlgorithm enumerates alternative algorithms for BlockHistogramTiles.
- */
-enum BlockHistogramTilesAlgorithm
-{
-
-    /**
-     * \par Overview
-     * A two-kernel approach in which:
-     * -# Thread blocks in the first kernel aggregate their own privatized
-     *    histograms using block-wide sorting (see BlockHistogramAlgorithm::BLOCK_HISTO_SORT).
-     * -# A single thread block in the second kernel reduces them into the output histogram(s).
-     *
-     * \par Performance Considerations
-     * Delivers consistent throughput regardless of sample bin distribution.
-     *
-     * However, because histograms are privatized in shared memory, a large
-     * number of bins (e.g., thousands) may adversely affect occupancy and
-     * performance (or even the ability to launch).
-     */
-    GRID_HISTO_SORT,
-
-
-    /**
-     * \par Overview
-     * A two-kernel approach in which:
-     * -# Thread blocks in the first kernel aggregate their own privatized
-     *    histograms using shared-memory \p atomicAdd().
-     * -# A single thread block in the second kernel reduces them into the
-     *    output histogram(s).
-     *
-     * \par Performance Considerations
-     * Performance is strongly tied to the hardware implementation of atomic
-     * addition, and may be significantly degraded for non uniformly-random
-     * input distributions where many concurrent updates are likely to be
-     * made to the same bin counter.
-     *
-     * However, because histograms are privatized in shared memory, a large
-     * number of bins (e.g., thousands) may adversely affect occupancy and
-     * performance (or even the ability to launch).
-     */
-    GRID_HISTO_SHARED_ATOMIC,
-
-
-    /**
-     * \par Overview
-     * A single-kernel approach in which thread blocks update the output histogram(s) directly
-     * using global-memory \p atomicAdd().
-     *
-     * \par Performance Considerations
-     * Performance is strongly tied to the hardware implementation of atomic
-     * addition, and may be significantly degraded for non uniformly-random
-     * input distributions where many concurrent updates are likely to be
-     * made to the same bin counter.
-     *
-     * Performance is not significantly impacted when computing histograms having large
-     * numbers of bins (e.g., thousands).
-     */
-    GRID_HISTO_GLOBAL_ATOMIC,
-
-};
-
-
-/******************************************************************************
- * Tuning policy
- ******************************************************************************/
-
-/**
- * Tuning policy for BlockHistogramTiles
- */
-template <
-    int                             _BLOCK_THREADS,
-    int                             _ITEMS_PER_THREAD,
-    BlockHistogramTilesAlgorithm    _GRID_ALGORITHM,
-    GridMappingStrategy             _GRID_MAPPING,
-    int                             _SM_OCCUPANCY>
-struct BlockHistogramTilesPolicy
-{
-    enum
-    {
-        BLOCK_THREADS       = _BLOCK_THREADS,
-        ITEMS_PER_THREAD    = _ITEMS_PER_THREAD,
-        SM_OCCUPANCY        = _SM_OCCUPANCY,
-    };
-
-    static const BlockHistogramTilesAlgorithm   GRID_ALGORITHM      = _GRID_ALGORITHM;
-    static const GridMappingStrategy            GRID_MAPPING        = _GRID_MAPPING;
-};
-
-
-
-/******************************************************************************
- * Thread block abstractions
- ******************************************************************************/
-
-
-/**
- * Implements a stateful abstraction of CUDA thread blocks for histogramming multiple tiles as part of device-wide histogram using global atomics
- */
-template <
-    typename    BlockHistogramTilesPolicy,          ///< Tuning policy
-    int         BINS,                           ///< Number of histogram bins per channel
-    int         CHANNELS,                       ///< Number of channels interleaved in the input data (may be greater than the number of active channels being histogrammed)
-    int         ACTIVE_CHANNELS,                ///< Number of channels actively being histogrammed
-    typename    InputIteratorRA,                ///< The input iterator type (may be a simple pointer type).  Must have a value type that can be cast as an integer in the range [0..BINS-1]
-    typename    HistoCounter,                   ///< Integral type for counting sample occurrences per histogram bin
-    typename    SizeT>                          ///< Integer type for offsets
-struct BlockHistogramTiles
-{
-    //---------------------------------------------------------------------
-    // Types and constants
-    //---------------------------------------------------------------------
-
-    // Histogram grid algorithm
-    static const BlockHistogramTilesAlgorithm GRID_ALGORITHM = BlockHistogramTilesPolicy::GRID_ALGORITHM;
-
-    // Alternative internal implementation types
-    typedef BlockHistogramTilesSort<            BlockHistogramTilesPolicy, BINS, CHANNELS, ACTIVE_CHANNELS, InputIteratorRA, HistoCounter, SizeT>   BlockHistogramTilesSortT;
-    typedef BlockHistogramTilesSharedAtomic<    BlockHistogramTilesPolicy, BINS, CHANNELS, ACTIVE_CHANNELS, InputIteratorRA, HistoCounter, SizeT>   BlockHistogramTilesSharedAtomicT;
-    typedef BlockHistogramTilesGlobalAtomic<    BlockHistogramTilesPolicy, BINS, CHANNELS, ACTIVE_CHANNELS, InputIteratorRA, HistoCounter, SizeT>   BlockHistogramTilesGlobalAtomicT;
-
-    // Internal block sweep histogram type
-    typedef typename If<(GRID_ALGORITHM == GRID_HISTO_SORT),
-        BlockHistogramTilesSortT,
-        typename If<(GRID_ALGORITHM == GRID_HISTO_SHARED_ATOMIC),
-            BlockHistogramTilesSharedAtomicT,
-            BlockHistogramTilesGlobalAtomicT>::Type>::Type InternalBlockDelegate;
-
-    enum
-    {
-        TILE_ITEMS = InternalBlockDelegate::TILE_ITEMS,
-    };
-
-
-    // Temporary storage type
-    typedef typename InternalBlockDelegate::TempStorage TempStorage;
-
-    //---------------------------------------------------------------------
-    // Per-thread fields
-    //---------------------------------------------------------------------
-
-    // Internal block delegate
-    InternalBlockDelegate internal_delegate;
-
-
-    //---------------------------------------------------------------------
-    // Interface
-    //---------------------------------------------------------------------
-
-    /**
-     * Constructor
-     */
-    __device__ __forceinline__ BlockHistogramTiles(
-        TempStorage         &temp_storage,                                  ///< Reference to temp_storage
-        InputIteratorRA     d_in,                                           ///< Input data to reduce
-        HistoCounter*       (&d_out_histograms)[ACTIVE_CHANNELS])           ///< Reference to output histograms
-    :
-        internal_delegate(temp_storage, d_in, d_out_histograms)
-    {}
-
-
-    /**
-     * \brief Reduce a consecutive segment of input tiles
-     */
-    __device__ __forceinline__ void ConsumeTiles(
-        SizeT   block_offset,                       ///< [in] Threadblock begin offset (inclusive)
-        SizeT   block_oob)                          ///< [in] Threadblock end offset (exclusive)
-    {
-        // Consume subsequent full tiles of input
-        while (block_offset + TILE_ITEMS <= block_oob)
-        {
-            internal_delegate.ConsumeTile<true>(block_offset);
-            block_offset += TILE_ITEMS;
-        }
-
-        // Consume a partially-full tile
-        if (block_offset < block_oob)
-        {
-            int valid_items = block_oob - block_offset;
-            internal_delegate.ConsumeTile<false>(block_offset, valid_items);
-        }
-
-        // Aggregate output
-        internal_delegate.AggregateOutput();
-    }
-
-
-    /**
-     * Reduce a consecutive segment of input tiles
-     */
-    __device__ __forceinline__ void ConsumeTiles(
-        SizeT                               num_items,          ///< [in] Total number of global input items
-        GridEvenShare<SizeT>                &even_share,        ///< [in] GridEvenShare descriptor
-        GridQueue<SizeT>                    &queue,             ///< [in,out] GridQueue descriptor
-        Int2Type<GRID_MAPPING_EVEN_SHARE>   is_even_share)      ///< [in] Marker type indicating this is an even-share mapping
-    {
-        even_share.BlockInit();
-        ConsumeTiles(even_share.block_offset, even_share.block_oob);
-    }
-
-
-    /**
-     * Dequeue and reduce tiles of items as part of a inter-block scan
-     */
-    __device__ __forceinline__ void ConsumeTiles(
-        int                 num_items,          ///< Total number of input items
-        GridQueue<SizeT>    queue)              ///< Queue descriptor for assigning tiles of work to thread blocks
-    {
-        // Shared block offset
-        __shared__ SizeT shared_block_offset;
-
-        // We give each thread block at least one tile of input.
-        SizeT block_offset      = blockIdx.x * TILE_ITEMS;
-        SizeT even_share_base   = gridDim.x * TILE_ITEMS;
-
-        // Process full tiles of input
-        while (block_offset + TILE_ITEMS <= num_items)
-        {
-            internal_delegate.ConsumeTile<true>(block_offset);
-
-            // Dequeue up to TILE_ITEMS
-            if (threadIdx.x == 0)
-                shared_block_offset = queue.Drain(TILE_ITEMS) + even_share_base;
-
-            __syncthreads();
-
-            block_offset = shared_block_offset;
-
-            __syncthreads();
-        }
-
-        // Consume a partially-full tile
-        if (block_offset < num_items)
-        {
-            int valid_items = num_items - block_offset;
-            internal_delegate.ConsumeTile<false>(block_offset, valid_items);
-        }
-
-        // Aggregate output
-        internal_delegate.AggregateOutput();
-    }
-
-
-    /**
-     * Dequeue and reduce tiles of items as part of a inter-block scan
-     */
-    __device__ __forceinline__ void ConsumeTiles(
-        SizeT                               num_items,          ///< [in] Total number of global input items
-        GridEvenShare<SizeT>                &even_share,        ///< [in] GridEvenShare descriptor
-        GridQueue<SizeT>                    &queue,             ///< [in,out] GridQueue descriptor
-        Int2Type<GRID_MAPPING_DYNAMIC>      is_dynamic)         ///< [in] Marker type indicating this is a dynamic mapping
-    {
-        ConsumeTiles(num_items, queue);
-    }
-
-
-};
-
-
-
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
-
diff --git a/lib/kokkos/TPL/cub/device/block/block_partition_tiles.cuh b/lib/kokkos/TPL/cub/device/block/block_partition_tiles.cuh
deleted file mode 100644
index 4597773af6..0000000000
--- a/lib/kokkos/TPL/cub/device/block/block_partition_tiles.cuh
+++ /dev/null
@@ -1,381 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- *
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- *
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * cub::BlockPartitionTiles implements a stateful abstraction of CUDA thread blocks for participating in device-wide list partitioning.
- */
-
-#pragma once
-
-#include <iterator>
-
-#include "scan_tiles_types.cuh"
-#include "../../thread/thread_operators.cuh"
-#include "../../block/block_load.cuh"
-#include "../../block/block_store.cuh"
-#include "../../block/block_scan.cuh"
-#include "../../grid/grid_queue.cuh"
-#include "../../util_vector.cuh"
-#include "../../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-/******************************************************************************
- * Tuning policy types
- ******************************************************************************/
-
-/**
- * Tuning policy for BlockPartitionTiles
- */
-template <
-    int                         _PARTITIONS,
-    int                         _BLOCK_THREADS,
-    int                         _ITEMS_PER_THREAD,
-    PtxLoadModifier             _LOAD_MODIFIER,
-    BlockScanAlgorithm          _SCAN_ALGORITHM>
-struct BlockPartitionTilesPolicy
-{
-    enum
-    {
-        PARTITIONS              = _PARTITIONS,
-        BLOCK_THREADS           = _BLOCK_THREADS,
-        ITEMS_PER_THREAD        = _ITEMS_PER_THREAD,
-    };
-
-    static const PtxLoadModifier        LOAD_MODIFIER       = _LOAD_MODIFIER;
-    static const BlockScanAlgorithm     SCAN_ALGORITHM      = _SCAN_ALGORITHM;
-};
-
-
-
-/**
- * Tuple type for scanning partition membership flags
- */
-template <
-    typename    SizeT,
-    int         PARTITIONS>
-struct PartitionScanTuple;
-
-
-/**
- * Tuple type for scanning partition membership flags (specialized for 1 output partition)
- */
-template <typename SizeT>
-struct PartitionScanTuple<SizeT, 1> : VectorHelper<SizeT, 1>::Type
-{
-    __device__ __forceinline__ PartitionScanTuple operator+(const PartitionScanTuple &other)
-    {
-        PartitionScanTuple retval;
-        retval.x = x + other.x;
-        return retval;
-    }
-
-    template <typename PredicateOp, typename T>
-    __device__ __forceinline__ void SetFlags(PredicateOp pred_op, T val)
-    {
-        this->x = pred_op(val);
-    }
-
-    template <typename PredicateOp, typename T, typename OutputIteratorRA, SizeT num_items>
-    __device__ __forceinline__ void Scatter(PredicateOp pred_op, T val, OutputIteratorRA d_out, SizeT num_items)
-    {
-        if (pred_op(val))
-            d_out[this->x - 1] = val;
-    }
-
-};
-
-
-/**
- * Tuple type for scanning partition membership flags (specialized for 2 output partitions)
- */
-template <typename SizeT>
-struct PartitionScanTuple<SizeT, 2> : VectorHelper<SizeT, 2>::Type
-{
-    __device__ __forceinline__ PartitionScanTuple operator+(const PartitionScanTuple &other)
-    {
-        PartitionScanTuple retval;
-        retval.x = x + other.x;
-        retval.y = y + other.y;
-        return retval;
-    }
-
-    template <typename PredicateOp, typename T>
-    __device__ __forceinline__ void SetFlags(PredicateOp pred_op, T val)
-    {
-        bool pred = pred_op(val);
-        this->x = pred;
-        this->y = !pred;
-    }
-
-    template <typename PredicateOp, typename T, typename OutputIteratorRA, SizeT num_items>
-    __device__ __forceinline__ void Scatter(PredicateOp pred_op, T val, OutputIteratorRA d_out, SizeT num_items)
-    {
-        SizeT scatter_offset = (pred_op(val)) ?
-            this->x - 1 :
-            num_items - this->y;
-
-        d_out[scatter_offset] = val;
-    }
-};
-
-
-
-
-/******************************************************************************
- * Thread block abstractions
- ******************************************************************************/
-
-/**
- * \brief BlockPartitionTiles implements a stateful abstraction of CUDA thread blocks for participating in device-wide list partitioning.
- *
- * Implements a single-pass "domino" strategy with adaptive prefix lookback.
- */
-template <
-    typename BlockPartitionTilesPolicy, ///< Tuning policy
-    typename InputIteratorRA,           ///< Input iterator type
-    typename OutputIteratorRA,          ///< Output iterator type
-    typename PredicateOp,               ///< Partition predicate functor type
-    typename SizeT>                     ///< Offset integer type
-struct BlockPartitionTiles
-{
-    //---------------------------------------------------------------------
-    // Types and constants
-    //---------------------------------------------------------------------
-
-    // Constants
-    enum
-    {
-        PARTITIONS          = BlockPartitionTilesPolicy::PARTITIONS,
-        BLOCK_THREADS       = BlockPartitionTilesPolicy::BLOCK_THREADS,
-        ITEMS_PER_THREAD    = BlockPartitionTilesPolicy::ITEMS_PER_THREAD,
-        TILE_ITEMS          = BLOCK_THREADS * ITEMS_PER_THREAD,
-    };
-
-    // Load modifier
-    static const PtxLoadModifier LOAD_MODIFIER = BlockPartitionTilesPolicy::LOAD_MODIFIER;
-
-    // Data type of input iterator
-    typedef typename std::iterator_traits<InputIteratorRA>::value_type T;
-
-    // Tuple type for scanning partition membership flags
-    typedef PartitionScanTuple<SizeT, PARTITIONS> PartitionScanTuple;
-
-    // Tile status descriptor type
-    typedef ScanTileDescriptor<PartitionScanTuple> ScanTileDescriptorT;
-
-    // Block scan type for scanning membership flag scan_tuples
-    typedef BlockScan<
-        PartitionScanTuple,
-        BlockPartitionTilesPolicy::BLOCK_THREADS,
-        BlockPartitionTilesPolicy::SCAN_ALGORITHM> BlockScanT;
-
-    // Callback type for obtaining inter-tile prefix during block scan
-    typedef DeviceScanBlockPrefixOp<PartitionScanTuple, Sum> InterblockPrefixOp;
-
-    // Shared memory type for this threadblock
-    struct TempStorage
-    {
-        typename InterblockPrefixOp::TempStorage    prefix;         // Smem needed for cooperative prefix callback
-        typename BlockScanT::TempStorage            scan;           // Smem needed for tile scanning
-        SizeT                                       tile_idx;       // Shared tile index
-    };
-
-
-    //---------------------------------------------------------------------
-    // Per-thread fields
-    //---------------------------------------------------------------------
-
-    TempStorage                 &temp_storage;      ///< Reference to temp_storage
-    InputIteratorRA             d_in;               ///< Input data
-    OutputIteratorRA            d_out;              ///< Output data
-    ScanTileDescriptorT         *d_tile_status;     ///< Global list of tile status
-    PredicateOp                 pred_op;            ///< Unary predicate operator indicating membership in the first partition
-    SizeT                       num_items;          ///< Total number of input items
-
-
-    //---------------------------------------------------------------------
-    // Constructor
-    //---------------------------------------------------------------------
-
-    // Constructor
-    __device__ __forceinline__
-    BlockPartitionTiles(
-        TempStorage                 &temp_storage,      ///< Reference to temp_storage
-        InputIteratorRA             d_in,               ///< Input data
-        OutputIteratorRA            d_out,              ///< Output data
-        ScanTileDescriptorT         *d_tile_status,     ///< Global list of tile status
-        PredicateOp                 pred_op,            ///< Unary predicate operator indicating membership in the first partition
-        SizeT                       num_items)          ///< Total number of input items
-    :
-        temp_storage(temp_storage.Alias()),
-        d_in(d_in),
-        d_out(d_out),
-        d_tile_status(d_tile_status),
-        pred_op(pred_op),
-        num_items(num_items)
-    {}
-
-
-    //---------------------------------------------------------------------
-    // Domino scan
-    //---------------------------------------------------------------------
-
-    /**
-     * Process a tile of input
-     */
-    template <bool FULL_TILE>
-    __device__ __forceinline__ void ConsumeTile(
-        int                 tile_idx,           ///< Tile index
-        SizeT               block_offset,       ///< Tile offset
-        PartitionScanTuple  &partition_ends)    ///< Running total
-    {
-        T                   items[ITEMS_PER_THREAD];
-        PartitionScanTuple  scan_tuples[ITEMS_PER_THREAD];
-
-        // Load items
-        int valid_items = num_items - block_offset;
-        if (FULL_TILE)
-            LoadStriped<LOAD_MODIFIER, BLOCK_THREADS>(threadIdx.x, d_in + block_offset, items);
-        else
-            LoadStriped<LOAD_MODIFIER, BLOCK_THREADS>(threadIdx.x, d_in + block_offset, items, valid_items);
-
-        // Prevent hoisting
-//        __syncthreads();
-//        __threadfence_block();
-
-        // Set partition membership flags in scan scan_tuples
-        #pragma unroll
-        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ++ITEM)
-        {
-            scan_tuples[ITEM].SetFlags(pred_op, items[ITEM]);
-        }
-
-        // Perform inclusive scan over scan scan_tuples
-        PartitionScanTuple block_aggregate;
-        if (tile_idx == 0)
-        {
-            BlockScanT(temp_storage.scan).InclusiveScan(scan_tuples, scan_tuples, Sum(), block_aggregate);
-            partition_ends = block_aggregate;
-
-            // Update tile status if there are successor tiles
-            if (FULL_TILE && (threadIdx.x == 0))
-                ScanTileDescriptorT::SetPrefix(d_tile_status, block_aggregate);
-        }
-        else
-        {
-            InterblockPrefixOp prefix_op(d_tile_status, temp_storage.prefix, Sum(), tile_idx);
-            BlockScanT(temp_storage.scan).InclusiveScan(scan_tuples, scan_tuples, Sum(), block_aggregate, prefix_op);
-            partition_ends = prefix_op.inclusive_prefix;
-        }
-
-        // Scatter items
-        #pragma unroll
-        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ++ITEM)
-        {
-            // Scatter if not out-of-bounds
-            if (FULL_TILE || (threadIdx.x + (ITEM * BLOCK_THREADS) < valid_items))
-            {
-                scan_tuples[ITEM].Scatter(pred_op, items[ITEM], d_out, num_items);
-            }
-        }
-    }
-
-
-    /**
-     * Dequeue and scan tiles of items as part of a domino scan
-     */
-    __device__ __forceinline__ void ConsumeTiles(
-        GridQueue<int>      queue,              ///< [in] Queue descriptor for assigning tiles of work to thread blocks
-        SizeT               num_tiles,          ///< [in] Total number of input tiles
-        PartitionScanTuple  &partition_ends,    ///< [out] Running partition end offsets
-        bool                &is_last_tile)      ///< [out] Whether or not this block handled the last tile (i.e., partition_ends is valid for the entire input)
-    {
-#if CUB_PTX_ARCH < 200
-
-        // No concurrent kernels allowed and blocks are launched in increasing order, so just assign one tile per block (up to 65K blocks)
-        int     tile_idx        = blockIdx.x;
-        SizeT   block_offset    = SizeT(TILE_ITEMS) * tile_idx;
-
-        if (block_offset + TILE_ITEMS <= num_items)
-        {
-            ConsumeTile<true>(tile_idx, block_offset, partition_ends);
-        }
-        else if (block_offset < num_items)
-        {
-            ConsumeTile<false>(tile_idx, block_offset, partition_ends);
-        }
-        is_last_tile = (tile_idx == num_tiles - 1);
-
-#else
-
-        // Get first tile
-        if (threadIdx.x == 0)
-            temp_storage.tile_idx = queue.Drain(1);
-
-        __syncthreads();
-
-        int tile_idx = temp_storage.tile_idx;
-        SizeT block_offset = SizeT(TILE_ITEMS) * tile_idx;
-
-        while (block_offset + TILE_ITEMS <= num_items)
-        {
-            // Consume full tile
-            ConsumeTile<true>(tile_idx, block_offset, partition_ends);
-            is_last_tile = (tile_idx == num_tiles - 1);
-
-            // Get next tile
-            if (threadIdx.x == 0)
-                temp_storage.tile_idx = queue.Drain(1);
-
-            __syncthreads();
-
-            tile_idx = temp_storage.tile_idx;
-            block_offset = SizeT(TILE_ITEMS) * tile_idx;
-        }
-
-        // Consume a partially-full tile
-        if (block_offset < num_items)
-        {
-            ConsumeTile<false>(tile_idx, block_offset, partition_ends);
-            is_last_tile = (tile_idx == num_tiles - 1);
-        }
-#endif
-    }
-};
-
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
-
diff --git a/lib/kokkos/TPL/cub/device/block/block_radix_sort_downsweep_tiles.cuh b/lib/kokkos/TPL/cub/device/block/block_radix_sort_downsweep_tiles.cuh
deleted file mode 100644
index 91d628e000..0000000000
--- a/lib/kokkos/TPL/cub/device/block/block_radix_sort_downsweep_tiles.cuh
+++ /dev/null
@@ -1,713 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- *
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- *
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * BlockRadixSortDownsweepTiles implements a stateful abstraction of CUDA thread blocks for participating in device-wide radix sort downsweep.
- */
-
-
-#pragma once
-
-#include "../../thread/thread_load.cuh"
-#include "../../block/block_load.cuh"
-#include "../../block/block_store.cuh"
-#include "../../block/block_radix_rank.cuh"
-#include "../../block/block_exchange.cuh"
-#include "../../util_type.cuh"
-#include "../../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-/******************************************************************************
- * Tuning policy types
- ******************************************************************************/
-
-/**
- * Types of scattering strategies
- */
-enum RadixSortScatterAlgorithm
-{
-    RADIX_SORT_SCATTER_DIRECT,      ///< Scatter directly from registers to global bins
-    RADIX_SORT_SCATTER_TWO_PHASE,   ///< First scatter from registers into shared memory bins, then into global bins
-};
-
-
-/**
- * Tuning policy for BlockRadixSortDownsweepTiles
- */
-template <
-    int                         _BLOCK_THREADS,             ///< The number of threads per CTA
-    int                         _ITEMS_PER_THREAD,          ///< The number of consecutive downsweep keys to process per thread
-    BlockLoadAlgorithm          _LOAD_ALGORITHM,            ///< The BlockLoad algorithm to use
-    PtxLoadModifier             _LOAD_MODIFIER,             ///< The PTX cache-modifier to use for loads
-    bool                        _EXCHANGE_TIME_SLICING,     ///< Whether or not to time-slice key/value exchanges through shared memory to lower shared memory pressure
-    bool                        _MEMOIZE_OUTER_SCAN,        ///< Whether or not to buffer outer raking scan partials to incur fewer shared memory reads at the expense of higher register pressure.  See BlockScanAlgorithm::BLOCK_SCAN_RAKING_MEMOIZE for more details.
-    BlockScanAlgorithm          _INNER_SCAN_ALGORITHM,      ///< The cub::BlockScanAlgorithm algorithm to use
-    RadixSortScatterAlgorithm   _SCATTER_ALGORITHM,         ///< The scattering strategy to use
-    cudaSharedMemConfig         _SMEM_CONFIG,               ///< Shared memory bank mode (default: \p cudaSharedMemBankSizeFourByte)
-    int                         _RADIX_BITS>                ///< The number of radix bits, i.e., log2(bins)
-struct BlockRadixSortDownsweepTilesPolicy
-{
-    enum
-    {
-        BLOCK_THREADS           = _BLOCK_THREADS,
-        ITEMS_PER_THREAD        = _ITEMS_PER_THREAD,
-        EXCHANGE_TIME_SLICING   = _EXCHANGE_TIME_SLICING,
-        RADIX_BITS              = _RADIX_BITS,
-        MEMOIZE_OUTER_SCAN      = _MEMOIZE_OUTER_SCAN,
-        TILE_ITEMS              = BLOCK_THREADS * ITEMS_PER_THREAD,
-    };
-
-    static const BlockLoadAlgorithm         LOAD_ALGORITHM          = _LOAD_ALGORITHM;
-    static const PtxLoadModifier            LOAD_MODIFIER           = _LOAD_MODIFIER;
-    static const BlockScanAlgorithm         INNER_SCAN_ALGORITHM    = _INNER_SCAN_ALGORITHM;
-    static const RadixSortScatterAlgorithm  SCATTER_ALGORITHM       = _SCATTER_ALGORITHM;
-    static const cudaSharedMemConfig        SMEM_CONFIG             = _SMEM_CONFIG;
-
-    typedef BlockRadixSortDownsweepTilesPolicy<
-        BLOCK_THREADS,
-        ITEMS_PER_THREAD,
-        LOAD_ALGORITHM,
-        LOAD_MODIFIER,
-        EXCHANGE_TIME_SLICING,
-        MEMOIZE_OUTER_SCAN,
-        INNER_SCAN_ALGORITHM,
-        SCATTER_ALGORITHM,
-        SMEM_CONFIG,
-        CUB_MAX(1, RADIX_BITS - 1)> AltPolicy;
-};
-
-
-/******************************************************************************
- * Thread block abstractions
- ******************************************************************************/
-
-/**
- * CTA-wide "downsweep" abstraction for distributing keys from
- * a range of input tiles.
- */
-template <
-    typename BlockRadixSortDownsweepTilesPolicy,
-    typename Key,
-    typename Value,
-    typename SizeT>
-struct BlockRadixSortDownsweepTiles
-{
-    //---------------------------------------------------------------------
-    // Type definitions and constants
-    //---------------------------------------------------------------------
-
-    // Appropriate unsigned-bits representation of Key
-    typedef typename Traits<Key>::UnsignedBits UnsignedBits;
-
-    static const UnsignedBits MIN_KEY = Traits<Key>::MIN_KEY;
-    static const UnsignedBits MAX_KEY = Traits<Key>::MAX_KEY;
-
-    static const BlockLoadAlgorithm         LOAD_ALGORITHM          = BlockRadixSortDownsweepTilesPolicy::LOAD_ALGORITHM;
-    static const PtxLoadModifier            LOAD_MODIFIER           = BlockRadixSortDownsweepTilesPolicy::LOAD_MODIFIER;
-    static const BlockScanAlgorithm         INNER_SCAN_ALGORITHM    = BlockRadixSortDownsweepTilesPolicy::INNER_SCAN_ALGORITHM;
-    static const RadixSortScatterAlgorithm  SCATTER_ALGORITHM       = BlockRadixSortDownsweepTilesPolicy::SCATTER_ALGORITHM;
-    static const cudaSharedMemConfig        SMEM_CONFIG             = BlockRadixSortDownsweepTilesPolicy::SMEM_CONFIG;
-
-    enum
-    {
-        BLOCK_THREADS           = BlockRadixSortDownsweepTilesPolicy::BLOCK_THREADS,
-        ITEMS_PER_THREAD        = BlockRadixSortDownsweepTilesPolicy::ITEMS_PER_THREAD,
-        EXCHANGE_TIME_SLICING   = BlockRadixSortDownsweepTilesPolicy::EXCHANGE_TIME_SLICING,
-        RADIX_BITS              = BlockRadixSortDownsweepTilesPolicy::RADIX_BITS,
-        MEMOIZE_OUTER_SCAN      = BlockRadixSortDownsweepTilesPolicy::MEMOIZE_OUTER_SCAN,
-        TILE_ITEMS              = BLOCK_THREADS * ITEMS_PER_THREAD,
-
-        RADIX_DIGITS            = 1 << RADIX_BITS,
-        KEYS_ONLY               = Equals<Value, NullType>::VALUE,
-
-        WARP_THREADS            = PtxArchProps::LOG_WARP_THREADS,
-        WARPS                   = (BLOCK_THREADS + WARP_THREADS - 1) / WARP_THREADS,
-
-        BYTES_PER_SIZET         = sizeof(SizeT),
-        LOG_BYTES_PER_SIZET     = Log2<BYTES_PER_SIZET>::VALUE,
-
-        LOG_SMEM_BANKS          = PtxArchProps::LOG_SMEM_BANKS,
-        SMEM_BANKS              = 1 << LOG_SMEM_BANKS,
-
-        DIGITS_PER_SCATTER_PASS = BLOCK_THREADS / SMEM_BANKS,
-        SCATTER_PASSES          = RADIX_DIGITS / DIGITS_PER_SCATTER_PASS,
-
-        LOG_STORE_TXN_THREADS   = LOG_SMEM_BANKS,
-        STORE_TXN_THREADS       = 1 << LOG_STORE_TXN_THREADS,
-    };
-
-    // BlockRadixRank type
-    typedef BlockRadixRank<
-        BLOCK_THREADS,
-        RADIX_BITS,
-        MEMOIZE_OUTER_SCAN,
-        INNER_SCAN_ALGORITHM,
-        SMEM_CONFIG> BlockRadixRank;
-
-    // BlockLoad type (keys)
-    typedef BlockLoad<
-        UnsignedBits*,
-        BLOCK_THREADS,
-        ITEMS_PER_THREAD,
-        LOAD_ALGORITHM,
-        LOAD_MODIFIER,
-        EXCHANGE_TIME_SLICING> BlockLoadKeys;
-
-    // BlockLoad type (values)
-    typedef BlockLoad<
-        Value*,
-        BLOCK_THREADS,
-        ITEMS_PER_THREAD,
-        LOAD_ALGORITHM,
-        LOAD_MODIFIER,
-        EXCHANGE_TIME_SLICING> BlockLoadValues;
-
-    // BlockExchange type (keys)
-    typedef BlockExchange<
-        UnsignedBits,
-        BLOCK_THREADS,
-        ITEMS_PER_THREAD,
-        EXCHANGE_TIME_SLICING> BlockExchangeKeys;
-
-    // BlockExchange type (values)
-    typedef BlockExchange<
-        Value,
-        BLOCK_THREADS,
-        ITEMS_PER_THREAD,
-        EXCHANGE_TIME_SLICING> BlockExchangeValues;
-
-
-    /**
-     * Shared memory storage layout
-     */
-    struct _TempStorage
-    {
-        SizeT   relative_bin_offsets[RADIX_DIGITS + 1];
-        bool    short_circuit;
-
-        union
-        {
-            typename BlockRadixRank::TempStorage        ranking;
-            typename BlockLoadKeys::TempStorage         load_keys;
-            typename BlockLoadValues::TempStorage       load_values;
-            typename BlockExchangeKeys::TempStorage     exchange_keys;
-            typename BlockExchangeValues::TempStorage   exchange_values;
-        };
-    };
-
-
-    /// Alias wrapper allowing storage to be unioned
-    struct TempStorage : Uninitialized<_TempStorage> {};
-
-
-    //---------------------------------------------------------------------
-    // Thread fields
-    //---------------------------------------------------------------------
-
-    // Shared storage for this CTA
-    _TempStorage    &temp_storage;
-
-    // Input and output device pointers
-    UnsignedBits    *d_keys_in;
-    UnsignedBits    *d_keys_out;
-    Value           *d_values_in;
-    Value           *d_values_out;
-
-    // The global scatter base offset for each digit (valid in the first RADIX_DIGITS threads)
-    SizeT           bin_offset;
-
-    // The least-significant bit position of the current digit to extract
-    int             current_bit;
-
-    // Whether to short-ciruit
-    bool            short_circuit;
-
-
-
-    //---------------------------------------------------------------------
-    // Utility methods
-    //---------------------------------------------------------------------
-
-    /**
-     * Decodes given keys to lookup digit offsets in shared memory
-     */
-    __device__ __forceinline__ void DecodeRelativeBinOffsets(
-        UnsignedBits    (&twiddled_keys)[ITEMS_PER_THREAD],
-        SizeT           (&relative_bin_offsets)[ITEMS_PER_THREAD])
-    {
-        #pragma unroll
-        for (int KEY = 0; KEY < ITEMS_PER_THREAD; KEY++)
-        {
-            UnsignedBits digit = BFE(twiddled_keys[KEY], current_bit, RADIX_BITS);
-
-            // Lookup base digit offset from shared memory
-            relative_bin_offsets[KEY] = temp_storage.relative_bin_offsets[digit];
-        }
-    }
-
-
-    /**
-     * Scatter ranked items to global memory
-     */
-    template <bool FULL_TILE, typename T>
-    __device__ __forceinline__ void ScatterItems(
-        T       (&items)[ITEMS_PER_THREAD],
-        int     (&local_ranks)[ITEMS_PER_THREAD],
-        SizeT   (&relative_bin_offsets)[ITEMS_PER_THREAD],
-        T       *d_out,
-        SizeT   valid_items)
-    {
-        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ++ITEM)
-        {
-            // Scatter if not out-of-bounds
-            if (FULL_TILE || (local_ranks[ITEM] < valid_items))
-            {
-                d_out[relative_bin_offsets[ITEM] + local_ranks[ITEM]] = items[ITEM];
-            }
-        }
-    }
-
-
-    /**
-     * Scatter ranked keys directly to global memory
-     */
-    template <bool FULL_TILE>
-    __device__ __forceinline__ void ScatterKeys(
-        UnsignedBits                            (&twiddled_keys)[ITEMS_PER_THREAD],
-        SizeT                                   (&relative_bin_offsets)[ITEMS_PER_THREAD],
-        int                                     (&ranks)[ITEMS_PER_THREAD],
-        SizeT                                   valid_items,
-        Int2Type<RADIX_SORT_SCATTER_DIRECT>     scatter_algorithm)
-    {
-        // Compute scatter offsets
-        DecodeRelativeBinOffsets(twiddled_keys, relative_bin_offsets);
-
-        // Untwiddle keys before outputting
-        UnsignedBits keys[ITEMS_PER_THREAD];
-
-        #pragma unroll
-        for (int KEY = 0; KEY < ITEMS_PER_THREAD; KEY++)
-        {
-            keys[KEY] = Traits<Key>::TwiddleOut(twiddled_keys[KEY]);
-        }
-
-        // Scatter to global
-        ScatterItems<FULL_TILE>(keys, ranks, relative_bin_offsets, d_keys_out, valid_items);
-    }
-
-
-    /**
-     * Scatter ranked keys through shared memory, then to global memory
-     */
-    template <bool FULL_TILE>
-    __device__ __forceinline__ void ScatterKeys(
-        UnsignedBits                            (&twiddled_keys)[ITEMS_PER_THREAD],
-        SizeT                                   (&relative_bin_offsets)[ITEMS_PER_THREAD],
-        int                                     (&ranks)[ITEMS_PER_THREAD],
-        SizeT                                   valid_items,
-        Int2Type<RADIX_SORT_SCATTER_TWO_PHASE>  scatter_algorithm)
-    {
-        // Exchange keys through shared memory
-        BlockExchangeKeys(temp_storage.exchange_keys).ScatterToStriped(twiddled_keys, ranks);
-
-        // Compute striped local ranks
-        int local_ranks[ITEMS_PER_THREAD];
-        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ++ITEM)
-        {
-            local_ranks[ITEM] = threadIdx.x + (ITEM * BLOCK_THREADS);
-        }
-
-        // Scatter directly
-        ScatterKeys<FULL_TILE>(
-            twiddled_keys,
-            relative_bin_offsets,
-            local_ranks,
-            valid_items,
-            Int2Type<RADIX_SORT_SCATTER_DIRECT>());
-    }
-
-
-    /**
-     * Scatter ranked values directly to global memory
-     */
-    template <bool FULL_TILE>
-    __device__ __forceinline__ void ScatterValues(
-        Value                                   (&values)[ITEMS_PER_THREAD],
-        SizeT                                   (&relative_bin_offsets)[ITEMS_PER_THREAD],
-        int                                     (&ranks)[ITEMS_PER_THREAD],
-        SizeT                                   valid_items,
-        Int2Type<RADIX_SORT_SCATTER_DIRECT>     scatter_algorithm)
-    {
-        // Scatter to global
-        ScatterItems<FULL_TILE>(values, ranks, relative_bin_offsets, d_values_out, valid_items);
-    }
-
-
-    /**
-     * Scatter ranked values through shared memory, then to global memory
-     */
-    template <bool FULL_TILE>
-    __device__ __forceinline__ void ScatterValues(
-        Value                                   (&values)[ITEMS_PER_THREAD],
-        SizeT                                   (&relative_bin_offsets)[ITEMS_PER_THREAD],
-        int                                     (&ranks)[ITEMS_PER_THREAD],
-        SizeT                                   valid_items,
-        Int2Type<RADIX_SORT_SCATTER_TWO_PHASE>  scatter_algorithm)
-    {
-        __syncthreads();
-
-        // Exchange keys through shared memory
-        BlockExchangeValues(temp_storage.exchange_values).ScatterToStriped(values, ranks);
-
-        // Compute striped local ranks
-        int local_ranks[ITEMS_PER_THREAD];
-        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ++ITEM)
-        {
-            local_ranks[ITEM] = threadIdx.x + (ITEM * BLOCK_THREADS);
-        }
-
-        // Scatter directly
-        ScatterValues<FULL_TILE>(
-            values,
-            relative_bin_offsets,
-            local_ranks,
-            valid_items,
-            Int2Type<RADIX_SORT_SCATTER_DIRECT>());
-    }
-
-
-    /**
-     * Load a tile of items (specialized for full tile)
-     */
-    template <typename BlockLoadT, typename T>
-    __device__ __forceinline__ void LoadItems(
-        BlockLoadT      &block_loader, 
-        T               (&items)[ITEMS_PER_THREAD],
-        T               *d_in, 
-        SizeT           valid_items, 
-        Int2Type<true>  is_full_tile)
-    {
-        block_loader.Load(d_in, items);
-    }
-
-
-    /**
-     * Load a tile of items (specialized for partial tile)
-     */
-    template <typename BlockLoadT, typename T>
-    __device__ __forceinline__ void LoadItems(
-        BlockLoadT      &block_loader, 
-        T               (&items)[ITEMS_PER_THREAD],
-        T               *d_in, 
-        SizeT           valid_items, 
-        Int2Type<false> is_full_tile)
-    {
-        block_loader.Load(d_in, items, valid_items);
-    }
-
-
-    /**
-     * Truck along associated values
-     */
-    template <bool FULL_TILE, typename _Value>
-    __device__ __forceinline__ void GatherScatterValues(
-        _Value      (&values)[ITEMS_PER_THREAD],
-        SizeT       (&relative_bin_offsets)[ITEMS_PER_THREAD],
-        int         (&ranks)[ITEMS_PER_THREAD],
-        SizeT       block_offset,
-        SizeT       valid_items)
-    {
-        BlockLoadValues loader(temp_storage.load_values);
-        LoadItems(
-            loader,
-            values,
-            d_values_in + block_offset,
-            valid_items,
-            Int2Type<FULL_TILE>());
-
-        ScatterValues<FULL_TILE>(
-            values,
-            relative_bin_offsets,
-            ranks,
-            valid_items,
-            Int2Type<SCATTER_ALGORITHM>());
-    }
-
-
-    /**
-     * Truck along associated values (specialized for key-only sorting)
-     */
-    template <bool FULL_TILE>
-    __device__ __forceinline__ void GatherScatterValues(
-        NullType    (&values)[ITEMS_PER_THREAD],
-        SizeT       (&relative_bin_offsets)[ITEMS_PER_THREAD],
-        int         (&ranks)[ITEMS_PER_THREAD],
-        SizeT       block_offset,
-        SizeT       valid_items)
-    {}
-
-
-    /**
-     * Process tile
-     */
-    template <bool FULL_TILE>
-    __device__ __forceinline__ void ProcessTile(
-        SizeT block_offset,
-        const SizeT &valid_items = TILE_ITEMS)
-    {
-        // Per-thread tile data
-        UnsignedBits    keys[ITEMS_PER_THREAD];                     // Keys
-        UnsignedBits    twiddled_keys[ITEMS_PER_THREAD];            // Twiddled keys
-        int             ranks[ITEMS_PER_THREAD];                    // For each key, the local rank within the CTA
-        SizeT           relative_bin_offsets[ITEMS_PER_THREAD];     // For each key, the global scatter base offset of the corresponding digit
-
-        if (LOAD_ALGORITHM != BLOCK_LOAD_DIRECT) __syncthreads();
-
-        // Assign max-key to all keys
-        #pragma unroll
-        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ++ITEM)
-        {
-            keys[ITEM] = MAX_KEY;
-        }
-
-        // Load tile of keys
-        BlockLoadKeys loader(temp_storage.load_keys);
-        LoadItems(
-            loader,
-            keys,
-            d_keys_in + block_offset,
-            valid_items, 
-            Int2Type<FULL_TILE>());
-
-        __syncthreads();
-
-        // Twiddle key bits if necessary
-        #pragma unroll
-        for (int KEY = 0; KEY < ITEMS_PER_THREAD; KEY++)
-        {
-            twiddled_keys[KEY] = Traits<Key>::TwiddleIn(keys[KEY]);
-        }
-
-        // Rank the twiddled keys
-        int inclusive_digit_prefix;
-        BlockRadixRank(temp_storage.ranking).RankKeys(
-            twiddled_keys,
-            ranks,
-            current_bit,
-            inclusive_digit_prefix);
-
-        // Update global scatter base offsets for each digit
-        if ((BLOCK_THREADS == RADIX_DIGITS) || (threadIdx.x < RADIX_DIGITS))
-        {
-            int exclusive_digit_prefix;
-
-            // Get exclusive digit prefix from inclusive prefix
-#if CUB_PTX_ARCH >= 300
-            exclusive_digit_prefix = ShuffleUp(inclusive_digit_prefix, 1);
-            if (threadIdx.x == 0)
-                exclusive_digit_prefix = 0;
-#else
-            volatile int* exchange = reinterpret_cast<int *>(temp_storage.relative_bin_offsets);
-            exchange[threadIdx.x] = 0;
-            exchange[threadIdx.x + 1] = inclusive_digit_prefix;
-            exclusive_digit_prefix = exchange[threadIdx.x];
-#endif
-
-            bin_offset -= exclusive_digit_prefix;
-            temp_storage.relative_bin_offsets[threadIdx.x] = bin_offset;
-            bin_offset += inclusive_digit_prefix;
-        }
-
-        __syncthreads();
-
-        // Scatter keys
-        ScatterKeys<FULL_TILE>(twiddled_keys, relative_bin_offsets, ranks, valid_items, Int2Type<SCATTER_ALGORITHM>());
-
-        // Gather/scatter values
-        Value values[ITEMS_PER_THREAD];
-        GatherScatterValues<FULL_TILE>(values, relative_bin_offsets, ranks, block_offset, valid_items);
-    }
-
-
-    /**
-     * Copy tiles within the range of input
-     */
-    template <typename T>
-    __device__ __forceinline__ void Copy(
-        T       *d_in,
-        T       *d_out,
-        SizeT   block_offset,
-        SizeT   block_oob)
-    {
-        // Simply copy the input
-        while (block_offset + TILE_ITEMS <= block_oob)
-        {
-            T items[ITEMS_PER_THREAD];
-
-            LoadStriped<LOAD_DEFAULT, BLOCK_THREADS>(threadIdx.x, d_in + block_offset, items);
-            __syncthreads();
-            StoreStriped<STORE_DEFAULT, BLOCK_THREADS>(threadIdx.x, d_out + block_offset, items);
-
-            block_offset += TILE_ITEMS;
-        }
-
-        // Clean up last partial tile with guarded-I/O
-        if (block_offset < block_oob)
-        {
-            SizeT valid_items = block_oob - block_offset;
-
-            T items[ITEMS_PER_THREAD];
-
-            LoadStriped<LOAD_DEFAULT, BLOCK_THREADS>(threadIdx.x, d_in + block_offset, items, valid_items);
-            __syncthreads();
-            StoreStriped<STORE_DEFAULT, BLOCK_THREADS>(threadIdx.x, d_out + block_offset, items, valid_items);
-        }
-    }
-
-
-    /**
-     * Copy tiles within the range of input (specialized for NullType)
-     */
-    __device__ __forceinline__ void Copy(
-        NullType    *d_in,
-        NullType    *d_out,
-        SizeT       block_offset,
-        SizeT       block_oob)
-    {}
-
-
-    //---------------------------------------------------------------------
-    // Interface
-    //---------------------------------------------------------------------
-
-    /**
-     * Constructor
-     */
-    __device__ __forceinline__ BlockRadixSortDownsweepTiles(
-        TempStorage &temp_storage,
-        SizeT       bin_offset,
-        Key         *d_keys_in,
-        Key         *d_keys_out,
-        Value       *d_values_in,
-        Value       *d_values_out,
-        int         current_bit)
-    :
-        temp_storage(temp_storage.Alias()),
-        bin_offset(bin_offset),
-        d_keys_in(reinterpret_cast<UnsignedBits*>(d_keys_in)),
-        d_keys_out(reinterpret_cast<UnsignedBits*>(d_keys_out)),
-        d_values_in(d_values_in),
-        d_values_out(d_values_out),
-        current_bit(current_bit),
-        short_circuit(false)
-    {}
-
-
-    /**
-     * Constructor
-     */
-    __device__ __forceinline__ BlockRadixSortDownsweepTiles(
-        TempStorage &temp_storage,
-        SizeT       num_items,
-        SizeT       *d_spine,
-        Key         *d_keys_in,
-        Key         *d_keys_out,
-        Value       *d_values_in,
-        Value       *d_values_out,
-        int         current_bit)
-    :
-        temp_storage(temp_storage.Alias()),
-        d_keys_in(reinterpret_cast<UnsignedBits*>(d_keys_in)),
-        d_keys_out(reinterpret_cast<UnsignedBits*>(d_keys_out)),
-        d_values_in(d_values_in),
-        d_values_out(d_values_out),
-        current_bit(current_bit)
-    {
-        // Load digit bin offsets (each of the first RADIX_DIGITS threads will load an offset for that digit)
-        if (threadIdx.x < RADIX_DIGITS)
-        {
-            // Short circuit if the first block's histogram has only bin counts of only zeros or problem-size
-            SizeT first_block_bin_offset = d_spine[gridDim.x * threadIdx.x];
-            int predicate = ((first_block_bin_offset == 0) || (first_block_bin_offset == num_items));
-            this->temp_storage.short_circuit = WarpAll(predicate);
-
-            // Load my block's bin offset for my bin
-            bin_offset = d_spine[(gridDim.x * threadIdx.x) + blockIdx.x];
-        }
-
-        __syncthreads();
-
-        short_circuit = this->temp_storage.short_circuit;
-    }
-
-
-    /**
-     * Distribute keys from a segment of input tiles.
-     */
-    __device__ __forceinline__ void ProcessTiles(
-        SizeT           block_offset,
-        const SizeT     &block_oob)
-    {
-        if (short_circuit)
-        {
-            // Copy keys
-            Copy(d_keys_in, d_keys_out, block_offset, block_oob);
-
-            // Copy values
-            Copy(d_values_in, d_values_out, block_offset, block_oob);
-        }
-        else
-        {
-            // Process full tiles of tile_items
-            while (block_offset + TILE_ITEMS <= block_oob)
-            {
-                ProcessTile<true>(block_offset);
-                block_offset += TILE_ITEMS;
-            }
-
-            // Clean up last partial tile with guarded-I/O
-            if (block_offset < block_oob)
-            {
-                ProcessTile<false>(block_offset, block_oob - block_offset);
-            }
-        }
-    }
-};
-
-
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
-
diff --git a/lib/kokkos/TPL/cub/device/block/block_radix_sort_upsweep_tiles.cuh b/lib/kokkos/TPL/cub/device/block/block_radix_sort_upsweep_tiles.cuh
deleted file mode 100644
index 22f8c9c75e..0000000000
--- a/lib/kokkos/TPL/cub/device/block/block_radix_sort_upsweep_tiles.cuh
+++ /dev/null
@@ -1,464 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- *
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- *
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * BlockRadixSortUpsweepTiles implements a stateful abstraction of CUDA thread blocks for participating in device-wide radix sort upsweep.
- */
-
-#pragma once
-
-#include "../../thread/thread_reduce.cuh"
-#include "../../thread/thread_load.cuh"
-#include "../../block/block_load.cuh"
-#include "../../util_type.cuh"
-#include "../../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-/******************************************************************************
- * Tuning policy types
- ******************************************************************************/
-
-/**
- * Tuning policy for BlockRadixSortUpsweepTiles
- */
-template <
-    int                 _BLOCK_THREADS,     ///< The number of threads per CTA
-    int                 _ITEMS_PER_THREAD,  ///< The number of items to load per thread per tile
-    PtxLoadModifier     _LOAD_MODIFIER,     ///< Load cache-modifier
-    int                 _RADIX_BITS>        ///< The number of radix bits, i.e., log2(bins)
-struct BlockRadixSortUpsweepTilesPolicy
-{
-    enum
-    {
-        BLOCK_THREADS       = _BLOCK_THREADS,
-        ITEMS_PER_THREAD    = _ITEMS_PER_THREAD,
-        RADIX_BITS          = _RADIX_BITS,
-        TILE_ITEMS          = BLOCK_THREADS * ITEMS_PER_THREAD,
-    };
-
-    static const PtxLoadModifier LOAD_MODIFIER = _LOAD_MODIFIER;
-
-    typedef BlockRadixSortUpsweepTilesPolicy<
-        BLOCK_THREADS,
-        ITEMS_PER_THREAD,
-        LOAD_MODIFIER,
-        CUB_MAX(1, RADIX_BITS - 1)> AltPolicy;
-};
-
-
-/******************************************************************************
- * Thread block abstractions
- ******************************************************************************/
-
-/**
- * \brief BlockRadixSortUpsweepTiles implements a stateful abstraction of CUDA thread blocks for participating in device-wide radix sort upsweep.
- *
- * Computes radix digit histograms over a range of input tiles.
- */
-template <
-    typename BlockRadixSortUpsweepTilesPolicy,
-    typename Key,
-    typename SizeT>
-struct BlockRadixSortUpsweepTiles
-{
-
-    //---------------------------------------------------------------------
-    // Type definitions and constants
-    //---------------------------------------------------------------------
-
-    typedef typename Traits<Key>::UnsignedBits UnsignedBits;
-
-    // Integer type for digit counters (to be packed into words of PackedCounters)
-    typedef unsigned char DigitCounter;
-
-    // Integer type for packing DigitCounters into columns of shared memory banks
-    typedef unsigned int PackedCounter;
-
-    static const PtxLoadModifier LOAD_MODIFIER = BlockRadixSortUpsweepTilesPolicy::LOAD_MODIFIER;
-
-    enum
-    {
-        RADIX_BITS              = BlockRadixSortUpsweepTilesPolicy::RADIX_BITS,
-        BLOCK_THREADS           = BlockRadixSortUpsweepTilesPolicy::BLOCK_THREADS,
-        KEYS_PER_THREAD         = BlockRadixSortUpsweepTilesPolicy::ITEMS_PER_THREAD,
-
-        RADIX_DIGITS            = 1 << RADIX_BITS,
-
-        LOG_WARP_THREADS        = PtxArchProps::LOG_WARP_THREADS,
-        WARP_THREADS            = 1 << LOG_WARP_THREADS,
-        WARPS                   = (BLOCK_THREADS + WARP_THREADS - 1) / WARP_THREADS,
-
-        TILE_ITEMS              = BLOCK_THREADS * KEYS_PER_THREAD,
-
-        BYTES_PER_COUNTER       = sizeof(DigitCounter),
-        LOG_BYTES_PER_COUNTER   = Log2<BYTES_PER_COUNTER>::VALUE,
-
-        PACKING_RATIO           = sizeof(PackedCounter) / sizeof(DigitCounter),
-        LOG_PACKING_RATIO       = Log2<PACKING_RATIO>::VALUE,
-
-        LOG_COUNTER_LANES       = CUB_MAX(0, RADIX_BITS - LOG_PACKING_RATIO),
-        COUNTER_LANES           = 1 << LOG_COUNTER_LANES,
-
-        // To prevent counter overflow, we must periodically unpack and aggregate the
-        // digit counters back into registers.  Each counter lane is assigned to a
-        // warp for aggregation.
-
-        LANES_PER_WARP          = CUB_MAX(1, (COUNTER_LANES + WARPS - 1) / WARPS),
-
-        // Unroll tiles in batches without risk of counter overflow
-        UNROLL_COUNT            = CUB_MIN(64, 255 / KEYS_PER_THREAD),
-        UNROLLED_ELEMENTS       = UNROLL_COUNT * TILE_ITEMS,
-    };
-
-
-
-    /**
-     * Shared memory storage layout
-     */
-    struct _TempStorage
-    {
-        union
-        {
-            DigitCounter    digit_counters[COUNTER_LANES][BLOCK_THREADS][PACKING_RATIO];
-            PackedCounter   packed_counters[COUNTER_LANES][BLOCK_THREADS];
-            SizeT           digit_partials[RADIX_DIGITS][WARP_THREADS + 1];
-        };
-    };
-
-
-    /// Alias wrapper allowing storage to be unioned
-    struct TempStorage : Uninitialized<_TempStorage> {};
-
-
-    //---------------------------------------------------------------------
-    // Thread fields (aggregate state bundle)
-    //---------------------------------------------------------------------
-
-    // Shared storage for this CTA
-    _TempStorage    &temp_storage;
-
-    // Thread-local counters for periodically aggregating composite-counter lanes
-    SizeT           local_counts[LANES_PER_WARP][PACKING_RATIO];
-
-    // Input and output device pointers
-    UnsignedBits    *d_keys_in;
-
-    // The least-significant bit position of the current digit to extract
-    int             current_bit;
-
-
-
-    //---------------------------------------------------------------------
-    // Helper structure for templated iteration
-    //---------------------------------------------------------------------
-
-    // Iterate
-    template <int COUNT, int MAX>
-    struct Iterate
-    {
-        enum {
-            HALF = (MAX / 2),
-        };
-
-        // BucketKeys
-        static __device__ __forceinline__ void BucketKeys(
-            BlockRadixSortUpsweepTiles &cta,
-            UnsignedBits keys[KEYS_PER_THREAD])
-        {
-            cta.Bucket(keys[COUNT]);
-
-            // Next
-            Iterate<COUNT + 1, MAX>::BucketKeys(cta, keys);
-        }
-
-        // ProcessTiles
-        static __device__ __forceinline__ void ProcessTiles(BlockRadixSortUpsweepTiles &cta, SizeT block_offset)
-        {
-            // Next
-            Iterate<1, HALF>::ProcessTiles(cta, block_offset);
-            Iterate<1, MAX - HALF>::ProcessTiles(cta, block_offset + (HALF * TILE_ITEMS));
-        }
-    };
-
-    // Terminate
-    template <int MAX>
-    struct Iterate<MAX, MAX>
-    {
-        // BucketKeys
-        static __device__ __forceinline__ void BucketKeys(BlockRadixSortUpsweepTiles &cta, UnsignedBits keys[KEYS_PER_THREAD]) {}
-
-        // ProcessTiles
-        static __device__ __forceinline__ void ProcessTiles(BlockRadixSortUpsweepTiles &cta, SizeT block_offset)
-        {
-            cta.ProcessFullTile(block_offset);
-        }
-    };
-
-
-    //---------------------------------------------------------------------
-    // Utility methods
-    //---------------------------------------------------------------------
-
-    /**
-     * Decode a key and increment corresponding smem digit counter
-     */
-    __device__ __forceinline__ void Bucket(UnsignedBits key)
-    {
-        // Perform transform op
-        UnsignedBits converted_key = Traits<Key>::TwiddleIn(key);
-
-        // Add in sub-counter offset
-        UnsignedBits sub_counter = BFE(converted_key, current_bit, LOG_PACKING_RATIO);
-
-        // Add in row offset
-        UnsignedBits row_offset = BFE(converted_key, current_bit + LOG_PACKING_RATIO, LOG_COUNTER_LANES);
-
-        // Increment counter
-        temp_storage.digit_counters[row_offset][threadIdx.x][sub_counter]++;
-
-    }
-
-
-    /**
-     * Reset composite counters
-     */
-    __device__ __forceinline__ void ResetDigitCounters()
-    {
-        #pragma unroll
-        for (int LANE = 0; LANE < COUNTER_LANES; LANE++)
-        {
-            temp_storage.packed_counters[LANE][threadIdx.x] = 0;
-        }
-    }
-
-
-    /**
-     * Reset the unpacked counters in each thread
-     */
-    __device__ __forceinline__ void ResetUnpackedCounters()
-    {
-        #pragma unroll
-        for (int LANE = 0; LANE < LANES_PER_WARP; LANE++)
-        {
-            #pragma unroll
-            for (int UNPACKED_COUNTER = 0; UNPACKED_COUNTER < PACKING_RATIO; UNPACKED_COUNTER++)
-            {
-                local_counts[LANE][UNPACKED_COUNTER] = 0;
-            }
-        }
-    }
-
-
-    /**
-     * Extracts and aggregates the digit counters for each counter lane
-     * owned by this warp
-     */
-    __device__ __forceinline__ void UnpackDigitCounts()
-    {
-        unsigned int warp_id = threadIdx.x >> LOG_WARP_THREADS;
-        unsigned int warp_tid = threadIdx.x & (WARP_THREADS - 1);
-
-        #pragma unroll
-        for (int LANE = 0; LANE < LANES_PER_WARP; LANE++)
-        {
-            const int counter_lane = (LANE * WARPS) + warp_id;
-            if (counter_lane < COUNTER_LANES)
-            {
-                #pragma unroll
-                for (int PACKED_COUNTER = 0; PACKED_COUNTER < BLOCK_THREADS; PACKED_COUNTER += WARP_THREADS)
-                {
-                    #pragma unroll
-                    for (int UNPACKED_COUNTER = 0; UNPACKED_COUNTER < PACKING_RATIO; UNPACKED_COUNTER++)
-                    {
-                        SizeT counter = temp_storage.digit_counters[counter_lane][warp_tid + PACKED_COUNTER][UNPACKED_COUNTER];
-                        local_counts[LANE][UNPACKED_COUNTER] += counter;
-                    }
-                }
-            }
-        }
-    }
-
-
-    /**
-     * Places unpacked counters into smem for final digit reduction
-     */
-    __device__ __forceinline__ void ReduceUnpackedCounts(SizeT &bin_count)
-    {
-        unsigned int warp_id = threadIdx.x >> LOG_WARP_THREADS;
-        unsigned int warp_tid = threadIdx.x & (WARP_THREADS - 1);
-
-        // Place unpacked digit counters in shared memory
-        #pragma unroll
-        for (int LANE = 0; LANE < LANES_PER_WARP; LANE++)
-        {
-            int counter_lane = (LANE * WARPS) + warp_id;
-            if (counter_lane < COUNTER_LANES)
-            {
-                int digit_row = counter_lane << LOG_PACKING_RATIO;
-
-                #pragma unroll
-                for (int UNPACKED_COUNTER = 0; UNPACKED_COUNTER < PACKING_RATIO; UNPACKED_COUNTER++)
-                {
-                    temp_storage.digit_partials[digit_row + UNPACKED_COUNTER][warp_tid] =
-                        local_counts[LANE][UNPACKED_COUNTER];
-                }
-            }
-        }
-
-        __syncthreads();
-
-        // Rake-reduce bin_count reductions
-        if (threadIdx.x < RADIX_DIGITS)
-        {
-            bin_count = ThreadReduce<WARP_THREADS>(
-                temp_storage.digit_partials[threadIdx.x],
-                Sum());
-        }
-    }
-
-
-    /**
-     * Processes a single, full tile
-     */
-    __device__ __forceinline__ void ProcessFullTile(SizeT block_offset)
-    {
-        // Tile of keys
-        UnsignedBits keys[KEYS_PER_THREAD];
-
-        LoadStriped<LOAD_MODIFIER, BLOCK_THREADS>(threadIdx.x, d_keys_in + block_offset, keys);
-
-        // Prevent hoisting
-//        __threadfence_block();
-//        __syncthreads();
-
-        // Bucket tile of keys
-        Iterate<0, KEYS_PER_THREAD>::BucketKeys(*this, keys);
-    }
-
-
-    /**
-     * Processes a single load (may have some threads masked off)
-     */
-    __device__ __forceinline__ void ProcessPartialTile(
-        SizeT block_offset,
-        const SizeT &block_oob)
-    {
-        // Process partial tile if necessary using single loads
-        block_offset += threadIdx.x;
-        while (block_offset < block_oob)
-        {
-            // Load and bucket key
-            UnsignedBits key = ThreadLoad<LOAD_MODIFIER>(d_keys_in + block_offset);
-            Bucket(key);
-            block_offset += BLOCK_THREADS;
-        }
-    }
-
-
-    //---------------------------------------------------------------------
-    // Interface
-    //---------------------------------------------------------------------
-
-    /**
-     * Constructor
-     */
-    __device__ __forceinline__ BlockRadixSortUpsweepTiles(
-        TempStorage &temp_storage,
-        Key         *d_keys_in,
-        int         current_bit)
-    :
-        temp_storage(temp_storage.Alias()),
-        d_keys_in(reinterpret_cast<UnsignedBits*>(d_keys_in)),
-        current_bit(current_bit)
-    {}
-
-
-    /**
-     * Compute radix digit histograms from a segment of input tiles.
-     */
-    __device__ __forceinline__ void ProcessTiles(
-        SizeT           block_offset,
-        const SizeT     &block_oob,
-        SizeT           &bin_count)                ///< [out] The digit count for tid'th bin (output param, valid in the first RADIX_DIGITS threads)
-    {
-        // Reset digit counters in smem and unpacked counters in registers
-        ResetDigitCounters();
-        ResetUnpackedCounters();
-
-        // Unroll batches of full tiles
-        while (block_offset + UNROLLED_ELEMENTS <= block_oob)
-        {
-            Iterate<0, UNROLL_COUNT>::ProcessTiles(*this, block_offset);
-            block_offset += UNROLLED_ELEMENTS;
-
-            __syncthreads();
-
-            // Aggregate back into local_count registers to prevent overflow
-            UnpackDigitCounts();
-
-            __syncthreads();
-
-            // Reset composite counters in lanes
-            ResetDigitCounters();
-        }
-
-        // Unroll single full tiles
-        while (block_offset + TILE_ITEMS <= block_oob)
-        {
-            ProcessFullTile(block_offset);
-            block_offset += TILE_ITEMS;
-        }
-
-        // Process partial tile if necessary
-        ProcessPartialTile(
-            block_offset,
-            block_oob);
-
-        __syncthreads();
-
-        // Aggregate back into local_count registers
-        UnpackDigitCounts();
-
-        __syncthreads();
-
-        // Final raking reduction of counts by bin
-        ReduceUnpackedCounts(bin_count);
-    }
-
-};
-
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
-
diff --git a/lib/kokkos/TPL/cub/device/block/block_reduce_by_key_tiles.cuh b/lib/kokkos/TPL/cub/device/block/block_reduce_by_key_tiles.cuh
deleted file mode 100644
index 99e1980b6f..0000000000
--- a/lib/kokkos/TPL/cub/device/block/block_reduce_by_key_tiles.cuh
+++ /dev/null
@@ -1,399 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- *
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- *
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * cub::BlockReduceByKeyiles implements a stateful abstraction of CUDA thread blocks for participating in device-wide reduce-value-by-key.
- */
-
-#pragma once
-
-#include <iterator>
-
-#include "scan_tiles_types.cuh"
-#include "../../block/block_load.cuh"
-#include "../../block/block_discontinuity.cuh"
-#include "../../block/block_scan.cuh"
-#include "../../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-/******************************************************************************
- * Utility data types
- ******************************************************************************/
-
-/// Scan tuple data type for reduce-value-by-key
-template <typename Value, typename SizeT>
-struct ReduceByKeyuple
-{
-    Value   value;      // Initially set as value, contains segment aggregate after prefix scan
-    SizeT   flag;       // Initially set as a tail flag, contains scatter offset after prefix scan
-};
-
-
-/// Binary reduce-by-key scan operator
-template <typename ReductionOp>
-struct ReduceByKeyScanOp
-{
-    /// Reduction functor
-    ReductionOp reduction_op;
-
-    /// Constructor
-    ReduceByKeyScanOp(ReductionOp reduction_op) : reduction_op(reduction_op)
-    {}
-
-    /// Binary scan operator
-    template <typename ReduceByKeyuple>
-    __device__ __forceinline__ ReduceByKeyuple operator()(
-        const ReduceByKeyuple &first,
-        const ReduceByKeyuple &second)
-    {
-        ReduceByKeyuple retval;
-        retval.val = (second.flag) ? second.val : reduction_op(first.val, second.val);
-        retval.flag = first.flag + second.flag;
-        return retval;
-    }
-};
-
-
-
-/******************************************************************************
- * Tuning policy types
- ******************************************************************************/
-
-/**
- * Tuning policy for BlockReduceByKeyiles
- */
-template <
-    int                         _BLOCK_THREADS,
-    int                         _ITEMS_PER_THREAD,
-    BlockLoadAlgorithm          _LOAD_ALGORITHM,
-    bool                        _LOAD_WARP_TIME_SLICING,
-    PtxLoadModifier             _LOAD_MODIFIER,
-    BlockScanAlgorithm          _SCAN_ALGORITHM>
-struct BlockReduceByKeyilesPolicy
-{
-    enum
-    {
-        BLOCK_THREADS           = _BLOCK_THREADS,
-        ITEMS_PER_THREAD        = _ITEMS_PER_THREAD,
-        LOAD_WARP_TIME_SLICING  = _LOAD_WARP_TIME_SLICING,
-    };
-
-    static const BlockLoadAlgorithm     LOAD_ALGORITHM      = _LOAD_ALGORITHM;
-    static const PtxLoadModifier        LOAD_MODIFIER       = _LOAD_MODIFIER;
-    static const BlockScanAlgorithm     SCAN_ALGORITHM      = _SCAN_ALGORITHM;
-};
-
-
-/******************************************************************************
- * Thread block abstractions
- ******************************************************************************/
-
-/**
- * \brief BlockReduceByKeyiles implements a stateful abstraction of CUDA thread blocks for participating in device-wide prefix scan.
- */
-template <
-    typename BlockReduceByKeyilesPolicy,   ///< Tuning policy
-    typename KeyInputIteratorRA,            ///< Random-access input iterator type for keys
-    typename KeyOutputIteratorRA,           ///< Random-access output iterator type for keys
-    typename ValueInputIteratorRA,          ///< Random-access input iterator type for values
-    typename ValueOutputIteratorRA,         ///< Random-access output iterator type for values
-    typename ReductionOp,                   ///< Reduction functor type
-    typename SizeT>                         ///< Offset integer type
-struct BlockReduceByKeyiles
-{
-    //---------------------------------------------------------------------
-    // Types and constants
-    //---------------------------------------------------------------------
-
-    // Data types of input iterators
-    typedef typename std::iterator_traits<KeyInputIteratorRA>::value_type   Key;    // Key data type
-    typedef typename std::iterator_traits<ValueInputIteratorRA>::value_type Value;  // Value data type
-
-    // Constants
-    enum
-    {
-        BLOCK_THREADS       = BlockReduceByKeyilesPolicy::BLOCK_THREADS,
-        ITEMS_PER_THREAD    = BlockReduceByKeyilesPolicy::ITEMS_PER_THREAD,
-        TILE_ITEMS          = BLOCK_THREADS * ITEMS_PER_THREAD,
-        STATUS_PADDING      = PtxArchProps::WARP_THREADS,
-    };
-
-    // Block load type for keys
-    typedef BlockLoad<
-        KeyInputIteratorRA,
-        BlockReduceByKeyilesPolicy::BLOCK_THREADS,
-        BlockReduceByKeyilesPolicy::ITEMS_PER_THREAD,
-        BlockReduceByKeyilesPolicy::LOAD_ALGORITHM,
-        BlockReduceByKeyilesPolicy::LOAD_MODIFIER,
-        BlockReduceByKeyilesPolicy::LOAD_WARP_TIME_SLICING>    BlockLoadKeys;
-
-    // Block load type for values
-    typedef BlockLoad<
-        ValueInputIteratorRA,
-        BlockReduceByKeyilesPolicy::BLOCK_THREADS,
-        BlockReduceByKeyilesPolicy::ITEMS_PER_THREAD,
-        BlockReduceByKeyilesPolicy::LOAD_ALGORITHM,
-        BlockReduceByKeyilesPolicy::LOAD_MODIFIER,
-        BlockReduceByKeyilesPolicy::LOAD_WARP_TIME_SLICING>    BlockLoadValues;
-
-    // Block discontinuity type for setting tail flags
-    typedef BlockDiscontinuity<Key, BLOCK_THREADS>              BlockDiscontinuityKeys;
-
-    // Scan tuple type
-    typedef ReduceByKeyuple<Value, SizeT>                      ScanTuple;
-
-    // Tile status descriptor type
-    typedef ScanTileDescriptor<ScanTuple>                 ScanTileDescriptorT;
-
-    // Block scan functor type
-    typedef ReduceByKeyScanOp<ReductionOp>                      ScanOp;
-
-    // Block scan prefix callback type
-    typedef DeviceScanBlockPrefixOp<ScanTuple, ScanOp>          PrefixCallback;
-
-    // Block scan type
-    typedef BlockScan<
-        ScanTuple,
-        BlockReduceByKeyilesPolicy::BLOCK_THREADS,
-        BlockReduceByKeyilesPolicy::SCAN_ALGORITHM>            BlockScanT;
-
-    /// Shared memory type for this threadblock
-    struct _TempStorage
-    {
-        union
-        {
-            typename BlockLoadKeys::TempStorage         load_keys;      // Smem needed for loading tiles of keys
-            typename BlockLoadValues::TempStorage       load_values;    // Smem needed for loading tiles of values
-            struct
-            {
-                typename BlockScanT::TempStorage        scan;           // Smem needed for tile scanning
-                typename PrefixCallback::TempStorage    prefix;         // Smem needed for cooperative prefix callback
-            };
-        };
-
-        typename BlockDiscontinuityKeys::TempStorage    flagging;       // Smem needed for tile scanning
-        SizeT                                           tile_idx;       // Shared tile index
-    };
-
-    /// Alias wrapper allowing storage to be unioned
-    struct TempStorage : Uninitialized<_TempStorage> {};
-
-
-
-    //---------------------------------------------------------------------
-    // Per-thread fields
-    //---------------------------------------------------------------------
-
-    _TempStorage                &temp_storage;      ///< Reference to temp_storage
-    KeyInputIteratorRA          d_keys_in;          ///< Key input data
-    KeyOutputIteratorRA         d_keys_out;         ///< Key output data
-    ValueInputIteratorRA        d_values_in;        ///< Value input data
-    ValueOutputIteratorRA       d_values_out;       ///< Value output data
-    ScanTileDescriptorT         *d_tile_status;     ///< Global list of tile status
-    ScanOp                      scan_op;            ///< Binary scan operator
-    int                         num_tiles;          ///< Total number of input tiles for the entire problem
-    SizeT                       num_items;          ///< Total number of scan items for the entire problem
-
-
-    //---------------------------------------------------------------------
-    // Interface
-    //---------------------------------------------------------------------
-
-    // Constructor
-    __device__ __forceinline__
-    BlockReduceByKeyiles(
-        TempStorage                 &temp_storage,      ///< Reference to temp_storage
-        KeyInputIteratorRA          d_keys_in,          ///< Key input data
-        KeyOutputIteratorRA         d_keys_out,         ///< Key output data
-        ValueInputIteratorRA        d_values_in,        ///< Value input data
-        ValueOutputIteratorRA       d_values_out,       ///< Value output data
-        ScanTileDescriptorT       *d_tile_status,     ///< Global list of tile status
-        ReductionOp                 reduction_op,       ///< Binary scan operator
-        int                         num_tiles,          ///< Total number of input tiles for the entire problem
-        SizeT                       num_items)          ///< Total number of scan items for the entire problem
-    :
-        temp_storage(temp_storage.Alias()),
-        d_keys_in(d_keys_in),
-        d_keys_out(d_keys_out),
-        d_values_in(d_values_in),
-        d_values_out(d_values_out),
-        d_tile_status(d_tile_status),
-        scan_op(reduction_op),
-        num_tiles(num_tiles),
-        num_items(num_items)
-    {}
-
-
-    /**
-     * Process a tile of input
-     */
-    template <bool FULL_TILE>
-    __device__ __forceinline__ void ConsumeTile(
-        int     tile_idx,                   ///< Tile index
-        SizeT   block_offset,               ///< Tile offset
-        int     valid_items = TILE_ITEMS)   ///< Number of valid items in the tile
-    {
-        Key         keys[ITEMS_PER_THREAD];
-        Value       values[ITEMS_PER_THREAD];
-        int         tail_flags[ITEMS_PER_THREAD];
-        ScanTuple   scan_tuples[ITEMS_PER_THREAD];
-
-        // Load keys
-        if (FULL_TILE)
-            BlockLoadKeys(temp_storage.load_keys).Load(d_keys_in + block_offset, keys);
-        else
-            BlockLoadKeys(temp_storage.load_keys).Load(d_keys_in + block_offset, keys, valid_items);
-
-        // Set tail flags
-        if (tile_idx == num_tiles - 1)
-        {
-            // Last tile
-            BlockDiscontinuityKeys(temp_storage.flagging).FlagTails(tail_flags, keys, Equality());
-        }
-        else
-        {
-            // Preceding tiles require the first element of the next tile
-            Key tile_suffix_item;
-            if (threadIdx.x == 0)
-                tile_suffix_item = d_keys_in[block_offset + TILE_ITEMS];
-
-            BlockDiscontinuityKeys(temp_storage.flagging).FlagTails(tail_flags, keys, Equality(), tile_suffix_item);
-        }
-
-        __syncthreads();
-
-        // Load values
-        if (FULL_TILE)
-            BlockLoadValues(temp_storage.load_values).Load(d_values_in + block_offset, values);
-        else
-            BlockLoadValues(temp_storage.load_values).Load(d_values_in + block_offset, values, valid_items);
-
-        // Assemble scan tuples
-        #pragma unroll
-        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ++ITEM)
-        {
-            scan_tuples[ITEM].value     = values[ITEM];
-            scan_tuples[ITEM].flag      = tail_flags[ITEM];
-        }
-
-        __syncthreads();
-
-        // Perform inclusive prefix scan
-        ScanTuple block_aggregate;
-        if (tile_idx == 0)
-        {
-            // Without prefix callback
-            BlockScanT(temp_storage.scan).InclusiveScan(scan_tuples, scan_tuples, scan_op, block_aggregate);
-
-            // Update tile status
-            if (threadIdx.x == 0)
-                ScanTileDescriptorT::SetPrefix(d_tile_status, block_aggregate);
-        }
-        else
-        {
-            // With prefix callback
-            PrefixCallback prefix_op(d_tile_status, temp_storage.prefix, scan_op, tile_idx);
-            BlockScanT(temp_storage.scan).InclusiveScan(scan_tuples, scan_tuples, scan_op, block_aggregate, prefix_op);
-        }
-
-        // Scatter flagged keys and values to output
-        #pragma unroll
-        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ++ITEM)
-        {
-            int tile_item = (threadIdx.x * ITEMS_PER_THREAD) + ITEM;
-
-            // Set the head flag on the last item in a partially-full tile
-            if (!FULL_TILE && (tile_item == valid_items - 1))
-                tail_flags[ITEM] = 1;
-
-            // Decrement scatter offset
-            scan_tuples[ITEM].flag--;
-
-            // Scatter key and aggregate value if flagged and in range
-            if ((FULL_TILE || (tile_item < valid_items)) && (tail_flags[ITEM]))
-            {
-                d_keys_out[scan_tuples[ITEM].flag]      = keys[ITEM];
-                d_values_out[scan_tuples[ITEM].flag]    = scan_tuples[ITEM].value;
-            }
-        }
-    }
-
-
-
-    /**
-     * Dequeue and scan tiles of elements
-     */
-    __device__ __forceinline__ void ProcessTiles(GridQueue<int> queue)          ///< Queue descriptor for assigning tiles of work to thread blocks
-    {
-        // We give each thread block at least one tile of input
-        int tile_idx = blockIdx.x;
-
-        // Consume full tiles of input
-        SizeT block_offset = SizeT(TILE_ITEMS) * tile_idx;
-        while (block_offset + TILE_ITEMS <= num_items)
-        {
-            ConsumeTile<true>(tile_idx, block_offset);
-
-            // Get next tile
-#if CUB_PTX_ARCH < 200
-            // No concurrent kernels allowed, so just stripe tiles
-            tile_idx += gridDim.x;
-#else
-            // Concurrent kernels are allowed, so we must only use active blocks to dequeue tile indices
-            if (threadIdx.x == 0)
-                temp_storage.tile_idx = queue.Drain(1) + gridDim.x;
-
-            __syncthreads();
-
-            tile_idx = temp_storage.tile_idx;
-#endif
-            block_offset = SizeT(TILE_ITEMS) * tile_idx;
-        }
-
-        // Consume a partially-full tile
-        if (block_offset < num_items)
-        {
-            // Consume a partially-full tile
-            int valid_items = num_items - block_offset;
-            ConsumeTile<false>(tile_idx, block_offset, valid_items);
-        }
-    }
-
-};
-
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
-
diff --git a/lib/kokkos/TPL/cub/device/block/block_reduce_tiles.cuh b/lib/kokkos/TPL/cub/device/block/block_reduce_tiles.cuh
deleted file mode 100644
index a83c098aeb..0000000000
--- a/lib/kokkos/TPL/cub/device/block/block_reduce_tiles.cuh
+++ /dev/null
@@ -1,375 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- *
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- *
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * cub::BlockReduceTiles implements a stateful abstraction of CUDA thread blocks for participating in device-wide reduction.
- */
-
-#pragma once
-
-#include <iterator>
-
-#include "../../block/block_load.cuh"
-#include "../../block/block_reduce.cuh"
-#include "../../grid/grid_mapping.cuh"
-#include "../../grid/grid_queue.cuh"
-#include "../../grid/grid_even_share.cuh"
-#include "../../util_vector.cuh"
-#include "../../util_namespace.cuh"
-
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-/******************************************************************************
- * Tuning policy types
- ******************************************************************************/
-
-/**
- * Tuning policy for BlockReduceTiles
- */
-template <
-    int                     _BLOCK_THREADS,         ///< Threads per thread block
-    int                     _ITEMS_PER_THREAD,      ///< Items per thread per tile of input
-    int                     _VECTOR_LOAD_LENGTH,    ///< Number of items per vectorized load
-    BlockReduceAlgorithm    _BLOCK_ALGORITHM,       ///< Cooperative block-wide reduction algorithm to use
-    PtxLoadModifier         _LOAD_MODIFIER,         ///< PTX load modifier
-    GridMappingStrategy     _GRID_MAPPING>          ///< How to map tiles of input onto thread blocks
-struct BlockReduceTilesPolicy
-{
-    enum
-    {
-        BLOCK_THREADS       = _BLOCK_THREADS,
-        ITEMS_PER_THREAD    = _ITEMS_PER_THREAD,
-        VECTOR_LOAD_LENGTH  = _VECTOR_LOAD_LENGTH,
-    };
-
-    static const BlockReduceAlgorithm  BLOCK_ALGORITHM      = _BLOCK_ALGORITHM;
-    static const GridMappingStrategy   GRID_MAPPING         = _GRID_MAPPING;
-    static const PtxLoadModifier       LOAD_MODIFIER        = _LOAD_MODIFIER;
-};
-
-
-
-/******************************************************************************
- * Thread block abstractions
- ******************************************************************************/
-
-/**
- * \brief BlockReduceTiles implements a stateful abstraction of CUDA thread blocks for participating in device-wide reduction.
- *
- * Each thread reduces only the values it loads. If \p FIRST_TILE, this
- * partial reduction is stored into \p thread_aggregate.  Otherwise it is
- * accumulated into \p thread_aggregate.
- */
-template <
-    typename BlockReduceTilesPolicy,
-    typename InputIteratorRA,
-    typename SizeT,
-    typename ReductionOp>
-struct BlockReduceTiles
-{
-
-    //---------------------------------------------------------------------
-    // Types and constants
-    //---------------------------------------------------------------------
-
-    typedef typename std::iterator_traits<InputIteratorRA>::value_type  T;              // Type of input iterator
-    typedef VectorHelper<T, BlockReduceTilesPolicy::VECTOR_LOAD_LENGTH> VecHelper;      // Helper type for vectorizing loads of T
-    typedef typename VecHelper::Type                                    VectorT;        // Vector of T
-
-    // Constants
-    enum
-    {
-        BLOCK_THREADS       = BlockReduceTilesPolicy::BLOCK_THREADS,
-        ITEMS_PER_THREAD    = BlockReduceTilesPolicy::ITEMS_PER_THREAD,
-        TILE_ITEMS          = BLOCK_THREADS * ITEMS_PER_THREAD,
-        VECTOR_LOAD_LENGTH  = BlockReduceTilesPolicy::VECTOR_LOAD_LENGTH,
-
-        // Can vectorize according to the policy if the input iterator is a native pointer to a built-in primitive
-        CAN_VECTORIZE       = (BlockReduceTilesPolicy::VECTOR_LOAD_LENGTH > 1) &&
-                                (IsPointer<InputIteratorRA>::VALUE) &&
-                                (VecHelper::BUILT_IN),
-
-    };
-
-    static const PtxLoadModifier      LOAD_MODIFIER   = BlockReduceTilesPolicy::LOAD_MODIFIER;
-    static const BlockReduceAlgorithm BLOCK_ALGORITHM = BlockReduceTilesPolicy::BLOCK_ALGORITHM;
-
-    // Parameterized BlockReduce primitive
-    typedef BlockReduce<T, BLOCK_THREADS, BlockReduceTilesPolicy::BLOCK_ALGORITHM> BlockReduceT;
-
-    /// Shared memory type required by this thread block
-    typedef typename BlockReduceT::TempStorage _TempStorage;
-
-    /// Alias wrapper allowing storage to be unioned
-    struct TempStorage : Uninitialized<_TempStorage> {};
-
-
-    //---------------------------------------------------------------------
-    // Per-thread fields
-    //---------------------------------------------------------------------
-
-    T                       thread_aggregate;   ///< Each thread's partial reduction
-    _TempStorage&           temp_storage;       ///< Reference to temp_storage
-    InputIteratorRA         d_in;               ///< Input data to reduce
-    ReductionOp             reduction_op;       ///< Binary reduction operator
-    int                     first_tile_size;    ///< Size of first tile consumed
-    bool                    input_aligned;      ///< Whether or not input is vector-aligned
-
-
-    //---------------------------------------------------------------------
-    // Interface
-    //---------------------------------------------------------------------
-
-    /**
-     * Constructor
-     */
-    __device__ __forceinline__ BlockReduceTiles(
-        TempStorage&            temp_storage,       ///< Reference to temp_storage
-        InputIteratorRA         d_in,               ///< Input data to reduce
-        ReductionOp             reduction_op)       ///< Binary reduction operator
-    :
-        temp_storage(temp_storage.Alias()),
-        d_in(d_in),
-        reduction_op(reduction_op),
-        first_tile_size(0),
-        input_aligned(CAN_VECTORIZE && ((size_t(d_in) & (sizeof(VectorT) - 1)) == 0))
-    {}
-
-
-    /**
-     * Process a single tile of input
-     */
-    template <bool FULL_TILE>
-    __device__ __forceinline__ void ConsumeTile(
-        SizeT   block_offset,                   ///< The offset the tile to consume
-        int     valid_items = TILE_ITEMS)       ///< The number of valid items in the tile
-    {
-        if (FULL_TILE)
-        {
-            T stripe_partial;
-
-            // Load full tile
-            if (input_aligned)
-            {
-                // Alias items as an array of VectorT and load it in striped fashion
-                enum { WORDS =  ITEMS_PER_THREAD / VECTOR_LOAD_LENGTH };
-
-                VectorT vec_items[WORDS];
-
-                // Load striped into vec items
-                VectorT* alias_ptr = reinterpret_cast<VectorT*>(d_in + block_offset + (threadIdx.x * VECTOR_LOAD_LENGTH));
-
-                #pragma unroll
-                for (int i = 0; i < WORDS; ++i)
-                    vec_items[i] = alias_ptr[BLOCK_THREADS * i];
-
-                // Reduce items within each thread stripe
-                stripe_partial = ThreadReduce<ITEMS_PER_THREAD>(
-                    reinterpret_cast<T*>(vec_items),
-                    reduction_op);
-            }
-            else
-            {
-                T items[ITEMS_PER_THREAD];
-
-                // Load items in striped fashion
-                LoadStriped<LOAD_MODIFIER, BLOCK_THREADS>(threadIdx.x, d_in + block_offset, items);
-
-                // Reduce items within each thread stripe
-                stripe_partial = ThreadReduce(items, reduction_op);
-            }
-
-            // Update running thread aggregate
-            thread_aggregate = (first_tile_size) ?
-                reduction_op(thread_aggregate, stripe_partial) :       // Update
-                stripe_partial;                                        // Assign
-        }
-        else
-        {
-
-            // Partial tile
-            int thread_offset = threadIdx.x;
-
-            if (!first_tile_size && (thread_offset < valid_items))
-            {
-                // Assign thread_aggregate
-                thread_aggregate = ThreadLoad<LOAD_MODIFIER>(d_in + block_offset + thread_offset);
-                thread_offset += BLOCK_THREADS;
-            }
-
-            while (thread_offset < valid_items)
-            {
-                // Update thread aggregate
-                T item = ThreadLoad<LOAD_MODIFIER>(d_in + block_offset + thread_offset);
-                thread_aggregate = reduction_op(thread_aggregate, item);
-                thread_offset += BLOCK_THREADS;
-            }
-        }
-
-        // Set first tile size if necessary
-        if (!first_tile_size)
-            first_tile_size = valid_items;
-    }
-
-
-    //---------------------------------------------------------------------
-    // Consume a contiguous segment of tiles
-    //---------------------------------------------------------------------
-
-    /**
-     * \brief Reduce a contiguous segment of input tiles
-     */
-    __device__ __forceinline__ void ConsumeTiles(
-        SizeT   block_offset,                       ///< [in] Threadblock begin offset (inclusive)
-        SizeT   block_oob,                          ///< [in] Threadblock end offset (exclusive)
-        T       &block_aggregate)                   ///< [out] Running total
-    {
-        // Consume subsequent full tiles of input
-        while (block_offset + TILE_ITEMS <= block_oob)
-        {
-            ConsumeTile<true>(block_offset);
-            block_offset += TILE_ITEMS;
-        }
-
-        // Consume a partially-full tile
-        if (block_offset < block_oob)
-        {
-            int valid_items = block_oob - block_offset;
-            ConsumeTile<false>(block_offset, valid_items);
-        }
-
-        // Compute block-wide reduction
-        block_aggregate = (first_tile_size < TILE_ITEMS) ?
-            BlockReduceT(temp_storage).Reduce(thread_aggregate, reduction_op, first_tile_size) :
-            BlockReduceT(temp_storage).Reduce(thread_aggregate, reduction_op);
-    }
-
-
-    /**
-     * Reduce a contiguous segment of input tiles
-     */
-    __device__ __forceinline__ void ConsumeTiles(
-        SizeT                               num_items,          ///< [in] Total number of global input items
-        GridEvenShare<SizeT>                &even_share,        ///< [in] GridEvenShare descriptor
-        GridQueue<SizeT>                    &queue,             ///< [in,out] GridQueue descriptor
-        T                                   &block_aggregate,   ///< [out] Running total
-        Int2Type<GRID_MAPPING_EVEN_SHARE>   is_even_share)      ///< [in] Marker type indicating this is an even-share mapping
-    {
-        // Initialize even-share descriptor for this thread block
-        even_share.BlockInit();
-
-        // Consume input tiles
-        ConsumeTiles(even_share.block_offset, even_share.block_oob, block_aggregate);
-    }
-
-
-    //---------------------------------------------------------------------
-    // Dynamically consume tiles
-    //---------------------------------------------------------------------
-
-    /**
-     * Dequeue and reduce tiles of items as part of a inter-block scan
-     */
-    __device__ __forceinline__ void ConsumeTiles(
-        int                 num_items,          ///< Total number of input items
-        GridQueue<SizeT>    queue,              ///< Queue descriptor for assigning tiles of work to thread blocks
-        T                   &block_aggregate)   ///< [out] Running total
-    {
-        // Shared dequeue offset
-        __shared__ SizeT dequeue_offset;
-
-        // We give each thread block at least one tile of input.
-        SizeT block_offset = blockIdx.x * TILE_ITEMS;
-        SizeT even_share_base = gridDim.x * TILE_ITEMS;
-
-        if (block_offset + TILE_ITEMS <= num_items)
-        {
-            // Consume full tile of input
-            ConsumeTile<true>(block_offset);
-
-            // Dequeue more tiles
-            while (true)
-            {
-                 // Dequeue a tile of items
-                if (threadIdx.x == 0)
-                    dequeue_offset = queue.Drain(TILE_ITEMS) + even_share_base;
-
-                __syncthreads();
-
-                // Grab tile offset and check if we're done with full tiles
-                block_offset = dequeue_offset;
-
-                __syncthreads();
-
-                if (block_offset + TILE_ITEMS > num_items)
-                    break;
-
-                // Consume a full tile
-                ConsumeTile<true>(block_offset);
-            }
-        }
-
-        if (block_offset < num_items)
-        {
-            int valid_items = num_items - block_offset;
-            ConsumeTile<false>(block_offset, valid_items);
-        }
-
-        // Compute block-wide reduction
-        block_aggregate = (first_tile_size < TILE_ITEMS) ?
-            BlockReduceT(temp_storage).Reduce(thread_aggregate, reduction_op, first_tile_size) :
-            BlockReduceT(temp_storage).Reduce(thread_aggregate, reduction_op);
-    }
-
-
-    /**
-     * Dequeue and reduce tiles of items as part of a inter-block scan
-     */
-    __device__ __forceinline__ void ConsumeTiles(
-        SizeT                               num_items,          ///< [in] Total number of global input items
-        GridEvenShare<SizeT>                &even_share,        ///< [in] GridEvenShare descriptor
-        GridQueue<SizeT>                    &queue,             ///< [in,out] GridQueue descriptor
-        T                                   &block_aggregate,   ///< [out] Running total
-        Int2Type<GRID_MAPPING_DYNAMIC>      is_dynamic)         ///< [in] Marker type indicating this is a dynamic mapping
-    {
-        ConsumeTiles(num_items, queue, block_aggregate);
-    }
-
-};
-
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
-
diff --git a/lib/kokkos/TPL/cub/device/block/block_scan_tiles.cuh b/lib/kokkos/TPL/cub/device/block/block_scan_tiles.cuh
deleted file mode 100644
index 980220480e..0000000000
--- a/lib/kokkos/TPL/cub/device/block/block_scan_tiles.cuh
+++ /dev/null
@@ -1,509 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- *
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- *
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * cub::BlockScanTiles implements a stateful abstraction of CUDA thread blocks for participating in device-wide prefix scan.
- */
-
-#pragma once
-
-#include <iterator>
-
-#include "scan_tiles_types.cuh"
-#include "../../block/block_load.cuh"
-#include "../../block/block_store.cuh"
-#include "../../block/block_scan.cuh"
-#include "../../grid/grid_queue.cuh"
-#include "../../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-/******************************************************************************
- * Tuning policy types
- ******************************************************************************/
-
-/**
- * Tuning policy for BlockScanTiles
- */
-template <
-    int                         _BLOCK_THREADS,
-    int                         _ITEMS_PER_THREAD,
-    BlockLoadAlgorithm          _LOAD_ALGORITHM,
-    bool                        _LOAD_WARP_TIME_SLICING,
-    PtxLoadModifier             _LOAD_MODIFIER,
-    BlockStoreAlgorithm         _STORE_ALGORITHM,
-    bool                        _STORE_WARP_TIME_SLICING,
-    BlockScanAlgorithm          _SCAN_ALGORITHM>
-struct BlockScanTilesPolicy
-{
-    enum
-    {
-        BLOCK_THREADS           = _BLOCK_THREADS,
-        ITEMS_PER_THREAD        = _ITEMS_PER_THREAD,
-        LOAD_WARP_TIME_SLICING  = _LOAD_WARP_TIME_SLICING,
-        STORE_WARP_TIME_SLICING = _STORE_WARP_TIME_SLICING,
-    };
-
-    static const BlockLoadAlgorithm     LOAD_ALGORITHM      = _LOAD_ALGORITHM;
-    static const PtxLoadModifier        LOAD_MODIFIER       = _LOAD_MODIFIER;
-    static const BlockStoreAlgorithm    STORE_ALGORITHM     = _STORE_ALGORITHM;
-    static const BlockScanAlgorithm     SCAN_ALGORITHM      = _SCAN_ALGORITHM;
-};
-
-
-/******************************************************************************
- * Thread block abstractions
- ******************************************************************************/
-
-/**
- * \brief BlockScanTiles implements a stateful abstraction of CUDA thread blocks for participating in device-wide prefix scan.
- *
- * Implements a single-pass "domino" strategy with adaptive prefix lookback.
- */
-template <
-    typename BlockScanTilesPolicy,     ///< Tuning policy
-    typename InputIteratorRA,               ///< Input iterator type
-    typename OutputIteratorRA,              ///< Output iterator type
-    typename ScanOp,                        ///< Scan functor type
-    typename Identity,                      ///< Identity element type (cub::NullType for inclusive scan)
-    typename SizeT>                         ///< Offset integer type
-struct BlockScanTiles
-{
-    //---------------------------------------------------------------------
-    // Types and constants
-    //---------------------------------------------------------------------
-
-    // Data type of input iterator
-    typedef typename std::iterator_traits<InputIteratorRA>::value_type T;
-
-    // Constants
-    enum
-    {
-        INCLUSIVE           = Equals<Identity, NullType>::VALUE,            // Inclusive scan if no identity type is provided
-        BLOCK_THREADS       = BlockScanTilesPolicy::BLOCK_THREADS,
-        ITEMS_PER_THREAD    = BlockScanTilesPolicy::ITEMS_PER_THREAD,
-        TILE_ITEMS          = BLOCK_THREADS * ITEMS_PER_THREAD,
-    };
-
-    // Block load type
-    typedef BlockLoad<
-        InputIteratorRA,
-        BlockScanTilesPolicy::BLOCK_THREADS,
-        BlockScanTilesPolicy::ITEMS_PER_THREAD,
-        BlockScanTilesPolicy::LOAD_ALGORITHM,
-        BlockScanTilesPolicy::LOAD_MODIFIER,
-        BlockScanTilesPolicy::LOAD_WARP_TIME_SLICING>   BlockLoadT;
-
-    // Block store type
-    typedef BlockStore<
-        OutputIteratorRA,
-        BlockScanTilesPolicy::BLOCK_THREADS,
-        BlockScanTilesPolicy::ITEMS_PER_THREAD,
-        BlockScanTilesPolicy::STORE_ALGORITHM,
-        STORE_DEFAULT,
-        BlockScanTilesPolicy::STORE_WARP_TIME_SLICING>  BlockStoreT;
-
-    // Tile status descriptor type
-    typedef ScanTileDescriptor<T>                 ScanTileDescriptorT;
-
-    // Block scan type
-    typedef BlockScan<
-        T,
-        BlockScanTilesPolicy::BLOCK_THREADS,
-        BlockScanTilesPolicy::SCAN_ALGORITHM> BlockScanT;
-
-    // Callback type for obtaining inter-tile prefix during block scan
-    typedef DeviceScanBlockPrefixOp<T, ScanOp> InterblockPrefixOp;
-
-    // Shared memory type for this threadblock
-    struct _TempStorage
-    {
-        union
-        {
-            typename BlockLoadT::TempStorage            load;               // Smem needed for tile loading
-            typename BlockStoreT::TempStorage           store;              // Smem needed for tile storing
-            struct
-            {
-                typename InterblockPrefixOp::TempStorage    prefix;         // Smem needed for cooperative prefix callback
-                typename BlockScanT::TempStorage            scan;           // Smem needed for tile scanning
-            };
-        };
-
-        SizeT                                           tile_idx;           // Shared tile index
-    };
-
-    // Alias wrapper allowing storage to be unioned
-    struct TempStorage : Uninitialized<_TempStorage> {};
-
-
-    //---------------------------------------------------------------------
-    // Per-thread fields
-    //---------------------------------------------------------------------
-
-    _TempStorage                &temp_storage;      ///< Reference to temp_storage
-    InputIteratorRA             d_in;               ///< Input data
-    OutputIteratorRA            d_out;              ///< Output data
-    ScanOp                      scan_op;            ///< Binary scan operator
-    Identity                    identity;           ///< Identity element
-
-
-
-    //---------------------------------------------------------------------
-    // Block scan utility methods (first tile)
-    //---------------------------------------------------------------------
-
-    /**
-     * Exclusive scan specialization
-     */
-    template <typename _ScanOp, typename _Identity>
-    __device__ __forceinline__
-    void ScanBlock(T (&items)[ITEMS_PER_THREAD], _ScanOp scan_op, _Identity identity, T& block_aggregate)
-    {
-        BlockScanT(temp_storage.scan).ExclusiveScan(items, items, identity, scan_op, block_aggregate);
-    }
-
-    /**
-     * Exclusive sum specialization
-     */
-    template <typename _Identity>
-    __device__ __forceinline__
-    void ScanBlock(T (&items)[ITEMS_PER_THREAD], Sum scan_op, _Identity identity, T& block_aggregate)
-    {
-        BlockScanT(temp_storage.scan).ExclusiveSum(items, items, block_aggregate);
-    }
-
-    /**
-     * Inclusive scan specialization
-     */
-    template <typename _ScanOp>
-    __device__ __forceinline__
-    void ScanBlock(T (&items)[ITEMS_PER_THREAD], _ScanOp scan_op, NullType identity, T& block_aggregate)
-    {
-        BlockScanT(temp_storage.scan).InclusiveScan(items, items, scan_op, block_aggregate);
-    }
-
-    /**
-     * Inclusive sum specialization
-     */
-    __device__ __forceinline__
-    void ScanBlock(T (&items)[ITEMS_PER_THREAD], Sum scan_op, NullType identity, T& block_aggregate)
-    {
-        BlockScanT(temp_storage.scan).InclusiveSum(items, items, block_aggregate);
-    }
-
-    //---------------------------------------------------------------------
-    // Block scan utility methods (subsequent tiles)
-    //---------------------------------------------------------------------
-
-    /**
-     * Exclusive scan specialization (with prefix from predecessors)
-     */
-    template <typename _ScanOp, typename _Identity, typename PrefixCallback>
-    __device__ __forceinline__
-    void ScanBlock(T (&items)[ITEMS_PER_THREAD], _ScanOp scan_op, _Identity identity, T& block_aggregate, PrefixCallback &prefix_op)
-    {
-        BlockScanT(temp_storage.scan).ExclusiveScan(items, items, identity, scan_op, block_aggregate, prefix_op);
-    }
-
-    /**
-     * Exclusive sum specialization (with prefix from predecessors)
-     */
-    template <typename _Identity, typename PrefixCallback>
-    __device__ __forceinline__
-    void ScanBlock(T (&items)[ITEMS_PER_THREAD], Sum scan_op, _Identity identity, T& block_aggregate, PrefixCallback &prefix_op)
-    {
-        BlockScanT(temp_storage.scan).ExclusiveSum(items, items, block_aggregate, prefix_op);
-    }
-
-    /**
-     * Inclusive scan specialization (with prefix from predecessors)
-     */
-    template <typename _ScanOp, typename PrefixCallback>
-    __device__ __forceinline__
-    void ScanBlock(T (&items)[ITEMS_PER_THREAD], _ScanOp scan_op, NullType identity, T& block_aggregate, PrefixCallback &prefix_op)
-    {
-        BlockScanT(temp_storage.scan).InclusiveScan(items, items, scan_op, block_aggregate, prefix_op);
-    }
-
-    /**
-     * Inclusive sum specialization (with prefix from predecessors)
-     */
-    template <typename PrefixCallback>
-    __device__ __forceinline__
-    void ScanBlock(T (&items)[ITEMS_PER_THREAD], Sum scan_op, NullType identity, T& block_aggregate, PrefixCallback &prefix_op)
-    {
-        BlockScanT(temp_storage.scan).InclusiveSum(items, items, block_aggregate, prefix_op);
-    }
-
-    //---------------------------------------------------------------------
-    // Constructor
-    //---------------------------------------------------------------------
-
-    // Constructor
-    __device__ __forceinline__
-    BlockScanTiles(
-        TempStorage                 &temp_storage,      ///< Reference to temp_storage
-        InputIteratorRA             d_in,               ///< Input data
-        OutputIteratorRA            d_out,              ///< Output data
-        ScanOp                      scan_op,            ///< Binary scan operator
-        Identity                    identity)           ///< Identity element
-    :
-        temp_storage(temp_storage.Alias()),
-        d_in(d_in),
-        d_out(d_out),
-        scan_op(scan_op),
-        identity(identity)
-    {}
-
-
-    //---------------------------------------------------------------------
-    // Domino scan
-    //---------------------------------------------------------------------
-
-    /**
-     * Process a tile of input (domino scan)
-     */
-    template <bool FULL_TILE>
-    __device__ __forceinline__ void ConsumeTile(
-        SizeT                 num_items,          ///< Total number of input items
-        int                   tile_idx,           ///< Tile index
-        SizeT                 block_offset,       ///< Tile offset
-        ScanTileDescriptorT   *d_tile_status)     ///< Global list of tile status
-    {
-        // Load items
-        T items[ITEMS_PER_THREAD];
-
-        if (FULL_TILE)
-            BlockLoadT(temp_storage.load).Load(d_in + block_offset, items);
-        else
-            BlockLoadT(temp_storage.load).Load(d_in + block_offset, items, num_items - block_offset);
-
-        __syncthreads();
-
-        T block_aggregate;
-        if (tile_idx == 0)
-        {
-            ScanBlock(items, scan_op, identity, block_aggregate);
-
-            // Update tile status if there are successor tiles
-            if (FULL_TILE && (threadIdx.x == 0))
-                ScanTileDescriptorT::SetPrefix(d_tile_status, block_aggregate);
-        }
-        else
-        {
-            InterblockPrefixOp prefix_op(d_tile_status, temp_storage.prefix, scan_op, tile_idx);
-            ScanBlock(items, scan_op, identity, block_aggregate, prefix_op);
-        }
-
-        __syncthreads();
-
-        // Store items
-        if (FULL_TILE)
-            BlockStoreT(temp_storage.store).Store(d_out + block_offset, items);
-        else
-            BlockStoreT(temp_storage.store).Store(d_out + block_offset, items, num_items - block_offset);
-    }
-
-    /**
-     * Dequeue and scan tiles of items as part of a domino scan
-     */
-    __device__ __forceinline__ void ConsumeTiles(
-        int                   num_items,          ///< Total number of input items
-        GridQueue<int>        queue,              ///< Queue descriptor for assigning tiles of work to thread blocks
-        ScanTileDescriptorT   *d_tile_status)     ///< Global list of tile status
-    {
-#if CUB_PTX_ARCH < 200
-
-        // No concurrent kernels allowed and blocks are launched in increasing order, so just assign one tile per block (up to 65K blocks)
-        int     tile_idx        = blockIdx.x;
-        SizeT   block_offset    = SizeT(TILE_ITEMS) * tile_idx;
-
-        if (block_offset + TILE_ITEMS <= num_items)
-            ConsumeTile<true>(num_items, tile_idx, block_offset, d_tile_status);
-        else if (block_offset < num_items)
-            ConsumeTile<false>(num_items, tile_idx, block_offset, d_tile_status);
-
-#else
-
-        // Get first tile
-        if (threadIdx.x == 0)
-            temp_storage.tile_idx = queue.Drain(1);
-
-        __syncthreads();
-
-        int tile_idx = temp_storage.tile_idx;
-        SizeT block_offset = SizeT(TILE_ITEMS) * tile_idx;
-
-        while (block_offset + TILE_ITEMS <= num_items)
-        {
-            // Consume full tile
-            ConsumeTile<true>(num_items, tile_idx, block_offset, d_tile_status);
-
-            // Get next tile
-            if (threadIdx.x == 0)
-                temp_storage.tile_idx = queue.Drain(1);
-
-            __syncthreads();
-
-            tile_idx = temp_storage.tile_idx;
-            block_offset = SizeT(TILE_ITEMS) * tile_idx;
-        }
-
-        // Consume a partially-full tile
-        if (block_offset < num_items)
-        {
-            ConsumeTile<false>(num_items, tile_idx, block_offset, d_tile_status);
-        }
-#endif
-
-    }
-
-
-    //---------------------------------------------------------------------
-    // Even-share scan
-    //---------------------------------------------------------------------
-
-    /**
-     * Process a tile of input
-     */
-    template <
-        bool FULL_TILE,
-        bool FIRST_TILE>
-    __device__ __forceinline__ void ConsumeTile(
-        SizeT                   block_offset,               ///< Tile offset
-        RunningBlockPrefixOp<T> &prefix_op,                 ///< Running prefix operator
-        int                     valid_items = TILE_ITEMS)   ///< Number of valid items in the tile
-    {
-        // Load items
-        T items[ITEMS_PER_THREAD];
-
-        if (FULL_TILE)
-            BlockLoadT(temp_storage.load).Load(d_in + block_offset, items);
-        else
-            BlockLoadT(temp_storage.load).Load(d_in + block_offset, items, valid_items);
-
-        __syncthreads();
-
-        // Block scan
-        T block_aggregate;
-        if (FIRST_TILE)
-        {
-            ScanBlock(items, scan_op, identity, block_aggregate);
-            prefix_op.running_total = block_aggregate;
-        }
-        else
-        {
-            ScanBlock(items, scan_op, identity, block_aggregate, prefix_op);
-        }
-
-        __syncthreads();
-
-        // Store items
-        if (FULL_TILE)
-            BlockStoreT(temp_storage.store).Store(d_out + block_offset, items);
-        else
-            BlockStoreT(temp_storage.store).Store(d_out + block_offset, items, valid_items);
-    }
-
-
-    /**
-     * Scan a consecutive share of input tiles
-     */
-    __device__ __forceinline__ void ConsumeTiles(
-        SizeT   block_offset,                       ///< [in] Threadblock begin offset (inclusive)
-        SizeT   block_oob)                          ///< [in] Threadblock end offset (exclusive)
-    {
-        RunningBlockPrefixOp<T> prefix_op;
-
-        if (block_offset + TILE_ITEMS <= block_oob)
-        {
-            // Consume first tile of input (full)
-            ConsumeTile<true, true>(block_offset, prefix_op);
-            block_offset += TILE_ITEMS;
-
-            // Consume subsequent full tiles of input
-            while (block_offset + TILE_ITEMS <= block_oob)
-            {
-                ConsumeTile<true, false>(block_offset, prefix_op);
-                block_offset += TILE_ITEMS;
-            }
-
-            // Consume a partially-full tile
-            if (block_offset < block_oob)
-            {
-                int valid_items = block_oob - block_offset;
-                ConsumeTile<false, false>(block_offset, prefix_op, valid_items);
-            }
-        }
-        else
-        {
-            // Consume the first tile of input (partially-full)
-            int valid_items = block_oob - block_offset;
-            ConsumeTile<false, true>(block_offset, prefix_op, valid_items);
-        }
-    }
-
-
-    /**
-     * Scan a consecutive share of input tiles, seeded with the specified prefix value
-     */
-    __device__ __forceinline__ void ConsumeTiles(
-        SizeT   block_offset,                       ///< [in] Threadblock begin offset (inclusive)
-        SizeT   block_oob,                          ///< [in] Threadblock end offset (exclusive)
-        T       prefix)                             ///< [in] The prefix to apply to the scan segment
-    {
-        RunningBlockPrefixOp<T> prefix_op;
-        prefix_op.running_total = prefix;
-
-        // Consume full tiles of input
-        while (block_offset + TILE_ITEMS <= block_oob)
-        {
-            ConsumeTile<true, false>(block_offset, prefix_op);
-            block_offset += TILE_ITEMS;
-        }
-
-        // Consume a partially-full tile
-        if (block_offset < block_oob)
-        {
-            int valid_items = block_oob - block_offset;
-            ConsumeTile<false, false>(block_offset, prefix_op, valid_items);
-        }
-    }
-
-};
-
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
-
diff --git a/lib/kokkos/TPL/cub/device/block/scan_tiles_types.cuh b/lib/kokkos/TPL/cub/device/block/scan_tiles_types.cuh
deleted file mode 100644
index 2b933d0af2..0000000000
--- a/lib/kokkos/TPL/cub/device/block/scan_tiles_types.cuh
+++ /dev/null
@@ -1,318 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- *
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- *
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * Utility types for device-wide scan
- */
-
-#pragma once
-
-#include <iterator>
-
-#include "../../thread/thread_load.cuh"
-#include "../../thread/thread_store.cuh"
-#include "../../warp/warp_reduce.cuh"
-#include "../../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-/**
- * Enumerations of tile status
- */
-enum ScanTileStatus
-{
-    SCAN_TILE_OOB,          // Out-of-bounds (e.g., padding)
-    SCAN_TILE_INVALID,      // Not yet processed
-    SCAN_TILE_PARTIAL,      // Tile aggregate is available
-    SCAN_TILE_PREFIX,       // Inclusive tile prefix is available
-};
-
-
-/**
- * Data type of tile status descriptor.
- *
- * Specialized for scan status and value types that can be combined into the same
- * machine word that can be read/written coherently in a single access.
- */
-template <
-    typename    T,
-    bool        SINGLE_WORD = (PowerOfTwo<sizeof(T)>::VALUE && (sizeof(T) <= 8))>
-struct ScanTileDescriptor
-{
-    // Status word type
-    typedef typename If<(sizeof(T) == 8),
-        long long,
-        typename If<(sizeof(T) == 4),
-            int,
-            typename If<(sizeof(T) == 2),
-                short,
-                char>::Type>::Type>::Type StatusWord;
-
-    // Vector word type
-    typedef typename If<(sizeof(T) == 8),
-        longlong2,
-        typename If<(sizeof(T) == 4),
-            int2,
-            typename If<(sizeof(T) == 2),
-                int,
-                short>::Type>::Type>::Type VectorWord;
-
-    T           value;
-    StatusWord  status;
-
-    static __device__ __forceinline__ void SetPrefix(ScanTileDescriptor *ptr, T prefix)
-    {
-        ScanTileDescriptor tile_descriptor;
-        tile_descriptor.status = SCAN_TILE_PREFIX;
-        tile_descriptor.value = prefix;
-
-        VectorWord alias;
-        *reinterpret_cast<ScanTileDescriptor*>(&alias) = tile_descriptor;
-        ThreadStore<STORE_CG>(reinterpret_cast<VectorWord*>(ptr), alias);
-    }
-
-    static __device__ __forceinline__ void SetPartial(ScanTileDescriptor *ptr, T partial)
-    {
-        ScanTileDescriptor tile_descriptor;
-        tile_descriptor.status = SCAN_TILE_PARTIAL;
-        tile_descriptor.value = partial;
-
-        VectorWord alias;
-        *reinterpret_cast<ScanTileDescriptor*>(&alias) = tile_descriptor;
-        ThreadStore<STORE_CG>(reinterpret_cast<VectorWord*>(ptr), alias);
-    }
-
-    static __device__ __forceinline__ void WaitForValid(
-        ScanTileDescriptor    *ptr,
-        int                     &status,
-        T                       &value)
-    {
-        ScanTileDescriptor tile_descriptor;
-        while (true)
-        {
-            VectorWord alias = ThreadLoad<LOAD_CG>(reinterpret_cast<VectorWord*>(ptr));
-
-            tile_descriptor = *reinterpret_cast<ScanTileDescriptor*>(&alias);
-            if (tile_descriptor.status != SCAN_TILE_INVALID) break;
-
-            __threadfence_block();
-        }
-
-        status = tile_descriptor.status;
-        value = tile_descriptor.value;
-    }
-
-};
-
-
-/**
- * Data type of tile status descriptor.
- *
- * Specialized for scan status and value types that cannot fused into
- * the same machine word.
- */
-template <typename T>
-struct ScanTileDescriptor<T, false>
-{
-    T       prefix_value;
-    T       partial_value;
-
-    /// Workaround for the fact that win32 doesn't guarantee 16B alignment 16B values of T
-    union
-    {
-        int                     status;
-        Uninitialized<T>        padding;
-    };
-
-    static __device__ __forceinline__ void SetPrefix(ScanTileDescriptor *ptr, T prefix)
-    {
-        ThreadStore<STORE_CG>(&ptr->prefix_value, prefix);
-        __threadfence_block();
-//        __threadfence();        // __threadfence_block seems sufficient on current architectures to prevent reordeing
-        ThreadStore<STORE_CG>(&ptr->status, (int) SCAN_TILE_PREFIX);
-
-    }
-
-    static __device__ __forceinline__ void SetPartial(ScanTileDescriptor *ptr, T partial)
-    {
-        ThreadStore<STORE_CG>(&ptr->partial_value, partial);
-        __threadfence_block();
-//        __threadfence();        // __threadfence_block seems sufficient on current architectures to prevent reordeing
-        ThreadStore<STORE_CG>(&ptr->status, (int) SCAN_TILE_PARTIAL);
-    }
-
-    static __device__ __forceinline__ void WaitForValid(
-        ScanTileDescriptor    *ptr,
-        int                         &status,
-        T                           &value)
-    {
-        while (true)
-        {
-            status = ThreadLoad<LOAD_CG>(&ptr->status);
-            if (status != SCAN_TILE_INVALID) break;
-
-            __threadfence_block();
-        }
-
-        value = (status == SCAN_TILE_PARTIAL) ?
-            ThreadLoad<LOAD_CG>(&ptr->partial_value) :
-            ThreadLoad<LOAD_CG>(&ptr->prefix_value);
-    }
-};
-
-
-/**
- * Stateful prefix functor that provides the the running prefix for
- * the current tile by using the callback warp to wait on on
- * aggregates/prefixes from predecessor tiles to become available
- */
-template <
-    typename T,
-    typename ScanOp>
-struct DeviceScanBlockPrefixOp
-{
-    // Parameterized warp reduce
-    typedef WarpReduce<T>                       WarpReduceT;
-
-    // Storage type
-    typedef typename WarpReduceT::TempStorage   _TempStorage;
-
-    // Alias wrapper allowing storage to be unioned
-    typedef Uninitialized<_TempStorage>         TempStorage;
-
-    // Tile status descriptor type
-    typedef ScanTileDescriptor<T>               ScanTileDescriptorT;
-
-    // Fields
-    ScanTileDescriptorT         *d_tile_status;     ///< Pointer to array of tile status
-    _TempStorage                &temp_storage;      ///< Reference to a warp-reduction instance
-    ScanOp                      scan_op;            ///< Binary scan operator
-    int                         tile_idx;           ///< The current tile index
-    T                           inclusive_prefix;   ///< Inclusive prefix for the tile
-
-    // Constructor
-    __device__ __forceinline__
-    DeviceScanBlockPrefixOp(
-        ScanTileDescriptorT     *d_tile_status,
-        TempStorage             &temp_storage,
-        ScanOp                  scan_op,
-        int                     tile_idx) :
-            d_tile_status(d_tile_status),
-            temp_storage(temp_storage.Alias()),
-            scan_op(scan_op),
-            tile_idx(tile_idx) {}
-
-
-    // Block until all predecessors within the specified window have non-invalid status
-    __device__ __forceinline__
-    void ProcessWindow(
-        int                         predecessor_idx,
-        int                         &predecessor_status,
-        T                           &window_aggregate)
-    {
-        T value;
-        ScanTileDescriptorT::WaitForValid(d_tile_status + predecessor_idx, predecessor_status, value);
-
-        // Perform a segmented reduction to get the prefix for the current window
-        int flag = (predecessor_status != SCAN_TILE_PARTIAL);
-        window_aggregate = WarpReduceT(temp_storage).TailSegmentedReduce(value, flag, scan_op);
-    }
-
-
-    // Prefix functor (called by the first warp)
-    __device__ __forceinline__
-    T operator()(T block_aggregate)
-    {
-        // Update our status with our tile-aggregate
-        if (threadIdx.x == 0)
-        {
-            ScanTileDescriptorT::SetPartial(d_tile_status + tile_idx, block_aggregate);
-        }
-
-        // Wait for the window of predecessor tiles to become valid
-        int predecessor_idx = tile_idx - threadIdx.x - 1;
-        int predecessor_status;
-        T window_aggregate;
-        ProcessWindow(predecessor_idx, predecessor_status, window_aggregate);
-
-        // The exclusive tile prefix starts out as the current window aggregate
-        T exclusive_prefix = window_aggregate;
-
-        // Keep sliding the window back until we come across a tile whose inclusive prefix is known
-        while (WarpAll(predecessor_status != SCAN_TILE_PREFIX))
-        {
-            predecessor_idx -= PtxArchProps::WARP_THREADS;
-
-            // Update exclusive tile prefix with the window prefix
-            ProcessWindow(predecessor_idx, predecessor_status, window_aggregate);
-            exclusive_prefix = scan_op(window_aggregate, exclusive_prefix);
-        }
-
-        // Compute the inclusive tile prefix and update the status for this tile
-        if (threadIdx.x == 0)
-        {
-            inclusive_prefix = scan_op(exclusive_prefix, block_aggregate);
-            ScanTileDescriptorT::SetPrefix(
-                d_tile_status + tile_idx,
-                inclusive_prefix);
-        }
-
-        // Return exclusive_prefix
-        return exclusive_prefix;
-    }
-};
-
-
-// Running scan prefix callback type for single-block scans.
-// Maintains a running prefix that can be applied to consecutive
-// scan operations.
-template <typename T>
-struct RunningBlockPrefixOp
-{
-    // Running prefix
-    T running_total;
-
-    // Callback operator.
-    __device__ T operator()(T block_aggregate)
-    {
-        T old_prefix = running_total;
-        running_total += block_aggregate;
-        return old_prefix;
-    }
-};
-
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
-
diff --git a/lib/kokkos/TPL/cub/device/block/specializations/block_histo_tiles_gatomic.cuh b/lib/kokkos/TPL/cub/device/block/specializations/block_histo_tiles_gatomic.cuh
deleted file mode 100644
index 5896dbcf63..0000000000
--- a/lib/kokkos/TPL/cub/device/block/specializations/block_histo_tiles_gatomic.cuh
+++ /dev/null
@@ -1,184 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- *
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- *
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * cub::BlockHistogramTilesGlobalAtomic implements a stateful abstraction of CUDA thread blocks for histogramming multiple tiles as part of device-wide histogram.
- */
-
-#pragma once
-
-#include <iterator>
-
-#include "../../../util_type.cuh"
-#include "../../../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-
-/**
- * BlockHistogramTilesGlobalAtomic implements a stateful abstraction of CUDA thread blocks for histogramming multiple tiles as part of device-wide histogram using global atomics
- */
-template <
-    typename    BlockHistogramTilesPolicy,      ///< Tuning policy
-    int         BINS,                           ///< Number of histogram bins per channel
-    int         CHANNELS,                       ///< Number of channels interleaved in the input data (may be greater than the number of active channels being histogrammed)
-    int         ACTIVE_CHANNELS,                ///< Number of channels actively being histogrammed
-    typename    InputIteratorRA,                ///< The input iterator type (may be a simple pointer type).  Must have a value type that can be cast as an integer in the range [0..BINS-1]
-    typename    HistoCounter,                   ///< Integral type for counting sample occurrences per histogram bin
-    typename    SizeT>                          ///< Integer type for offsets
-struct BlockHistogramTilesGlobalAtomic
-{
-    //---------------------------------------------------------------------
-    // Types and constants
-    //---------------------------------------------------------------------
-
-    // Sample type
-    typedef typename std::iterator_traits<InputIteratorRA>::value_type SampleT;
-
-    // Constants
-    enum
-    {
-        BLOCK_THREADS       = BlockHistogramTilesPolicy::BLOCK_THREADS,
-        ITEMS_PER_THREAD    = BlockHistogramTilesPolicy::ITEMS_PER_THREAD,
-        TILE_CHANNEL_ITEMS  = BLOCK_THREADS * ITEMS_PER_THREAD,
-        TILE_ITEMS          = TILE_CHANNEL_ITEMS * CHANNELS,
-    };
-
-    // Shared memory type required by this thread block
-    typedef NullType TempStorage;
-
-
-    //---------------------------------------------------------------------
-    // Per-thread fields
-    //---------------------------------------------------------------------
-
-    /// Reference to output histograms
-    HistoCounter* (&d_out_histograms)[ACTIVE_CHANNELS];
-
-    /// Input data to reduce
-    InputIteratorRA d_in;
-
-
-    //---------------------------------------------------------------------
-    // Interface
-    //---------------------------------------------------------------------
-
-    /**
-     * Constructor
-     */
-    __device__ __forceinline__ BlockHistogramTilesGlobalAtomic(
-        TempStorage         &temp_storage,                                  ///< Reference to temp_storage
-        InputIteratorRA     d_in,                                           ///< Input data to reduce
-        HistoCounter*       (&d_out_histograms)[ACTIVE_CHANNELS])           ///< Reference to output histograms
-    :
-        d_in(d_in),
-        d_out_histograms(d_out_histograms)
-    {}
-
-
-    /**
-     * Process a single tile of input
-     */
-    template <bool FULL_TILE>
-    __device__ __forceinline__ void ConsumeTile(
-        SizeT   block_offset,               ///< The offset the tile to consume
-        int     valid_items = TILE_ITEMS)   ///< The number of valid items in the tile
-    {
-        if (FULL_TILE)
-        {
-            // Full tile of samples to read and composite
-            SampleT items[ITEMS_PER_THREAD][CHANNELS];
-
-            #pragma unroll
-            for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-            {
-                #pragma unroll
-                for (int CHANNEL = 0; CHANNEL < CHANNELS; ++CHANNEL)
-                {
-                    if (CHANNEL < ACTIVE_CHANNELS)
-                    {
-                        items[ITEM][CHANNEL] = d_in[block_offset + (ITEM * BLOCK_THREADS * CHANNELS) + (threadIdx.x * CHANNELS) + CHANNEL];
-                    }
-                }
-            }
-
-            __threadfence_block();
-
-            #pragma unroll
-            for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-            {
-                #pragma unroll
-                for (int CHANNEL = 0; CHANNEL < CHANNELS; ++CHANNEL)
-                {
-                    if (CHANNEL < ACTIVE_CHANNELS)
-                    {
-                        atomicAdd(d_out_histograms[CHANNEL] + items[ITEM][CHANNEL], 1);
-                    }
-                }
-            }
-        }
-        else
-        {
-            // Only a partially-full tile of samples to read and composite
-            int bounds = valid_items - (threadIdx.x * CHANNELS);
-
-            #pragma unroll
-            for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ++ITEM)
-            {
-                #pragma unroll
-                for (int CHANNEL = 0; CHANNEL < CHANNELS; ++CHANNEL)
-                {
-                    if (((ACTIVE_CHANNELS == CHANNELS) || (CHANNEL < ACTIVE_CHANNELS)) && ((ITEM * BLOCK_THREADS * CHANNELS) + CHANNEL < bounds))
-                    {
-                        SampleT item  = d_in[block_offset + (ITEM * BLOCK_THREADS * CHANNELS) + (threadIdx.x * CHANNELS) + CHANNEL];
-                        atomicAdd(d_out_histograms[CHANNEL] + item, 1);
-                    }
-                }
-            }
-
-        }
-    }
-
-
-    /**
-     * Aggregate results into output
-     */
-    __device__ __forceinline__ void AggregateOutput()
-    {}
-};
-
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
-
diff --git a/lib/kokkos/TPL/cub/device/block/specializations/block_histo_tiles_satomic.cuh b/lib/kokkos/TPL/cub/device/block/specializations/block_histo_tiles_satomic.cuh
deleted file mode 100644
index c55d78953c..0000000000
--- a/lib/kokkos/TPL/cub/device/block/specializations/block_histo_tiles_satomic.cuh
+++ /dev/null
@@ -1,237 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- *
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- *
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * cub::BlockHistogramTilesSharedAtomic implements a stateful abstraction of CUDA thread blocks for histogramming multiple tiles as part of device-wide histogram using shared atomics
- */
-
-#pragma once
-
-#include <iterator>
-
-#include "../../../util_type.cuh"
-#include "../../../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-/**
- * BlockHistogramTilesSharedAtomic implements a stateful abstraction of CUDA thread blocks for histogramming multiple tiles as part of device-wide histogram using shared atomics
- */
-template <
-    typename    BlockHistogramTilesPolicy,          ///< Tuning policy
-    int         BINS,                           ///< Number of histogram bins
-    int         CHANNELS,                       ///< Number of channels interleaved in the input data (may be greater than the number of active channels being histogrammed)
-    int         ACTIVE_CHANNELS,                ///< Number of channels actively being histogrammed
-    typename    InputIteratorRA,                ///< The input iterator type (may be a simple pointer type).  Must have a value type that can be cast as an integer in the range [0..BINS-1]
-    typename    HistoCounter,                   ///< Integral type for counting sample occurrences per histogram bin
-    typename    SizeT>                          ///< Integer type for offsets
-struct BlockHistogramTilesSharedAtomic
-{
-    //---------------------------------------------------------------------
-    // Types and constants
-    //---------------------------------------------------------------------
-
-    // Sample type
-    typedef typename std::iterator_traits<InputIteratorRA>::value_type SampleT;
-
-    // Constants
-    enum
-    {
-        BLOCK_THREADS       = BlockHistogramTilesPolicy::BLOCK_THREADS,
-        ITEMS_PER_THREAD    = BlockHistogramTilesPolicy::ITEMS_PER_THREAD,
-        TILE_CHANNEL_ITEMS  = BLOCK_THREADS * ITEMS_PER_THREAD,
-        TILE_ITEMS          = TILE_CHANNEL_ITEMS * CHANNELS,
-    };
-
-    /// Shared memory type required by this thread block
-    struct _TempStorage
-    {
-        HistoCounter histograms[ACTIVE_CHANNELS][BINS + 1];  // One word of padding between channel histograms to prevent warps working on different histograms from hammering on the same bank
-    };
-
-
-    /// Alias wrapper allowing storage to be unioned
-    struct TempStorage : Uninitialized<_TempStorage> {};
-
-
-    //---------------------------------------------------------------------
-    // Per-thread fields
-    //---------------------------------------------------------------------
-
-    /// Reference to temp_storage
-    _TempStorage &temp_storage;
-
-    /// Reference to output histograms
-    HistoCounter* (&d_out_histograms)[ACTIVE_CHANNELS];
-
-    /// Input data to reduce
-    InputIteratorRA d_in;
-
-
-    //---------------------------------------------------------------------
-    // Interface
-    //---------------------------------------------------------------------
-
-    /**
-     * Constructor
-     */
-    __device__ __forceinline__ BlockHistogramTilesSharedAtomic(
-        TempStorage         &temp_storage,                                  ///< Reference to temp_storage
-        InputIteratorRA     d_in,                                           ///< Input data to reduce
-        HistoCounter*       (&d_out_histograms)[ACTIVE_CHANNELS])           ///< Reference to output histograms
-    :
-        temp_storage(temp_storage.Alias()),
-        d_in(d_in),
-        d_out_histograms(d_out_histograms)
-    {
-        // Initialize histogram bin counts to zeros
-        #pragma unroll
-        for (int CHANNEL = 0; CHANNEL < ACTIVE_CHANNELS; ++CHANNEL)
-        {
-            int histo_offset = 0;
-
-            #pragma unroll
-            for(; histo_offset + BLOCK_THREADS <= BINS; histo_offset += BLOCK_THREADS)
-            {
-                this->temp_storage.histograms[CHANNEL][histo_offset + threadIdx.x] = 0;
-            }
-            // Finish up with guarded initialization if necessary
-            if ((BINS % BLOCK_THREADS != 0) && (histo_offset + threadIdx.x < BINS))
-            {
-                this->temp_storage.histograms[CHANNEL][histo_offset + threadIdx.x] = 0;
-            }
-        }
-    }
-
-
-    /**
-     * Process a single tile of input
-     */
-    template <bool FULL_TILE>
-    __device__ __forceinline__ void ConsumeTile(
-        SizeT   block_offset,               ///< The offset the tile to consume
-        int     valid_items = TILE_ITEMS)   ///< The number of valid items in the tile
-    {
-        if (FULL_TILE)
-        {
-            // Full tile of samples to read and composite
-            SampleT items[ITEMS_PER_THREAD][CHANNELS];
-
-            #pragma unroll
-            for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-            {
-                #pragma unroll
-                for (int CHANNEL = 0; CHANNEL < CHANNELS; ++CHANNEL)
-                {
-                    if (CHANNEL < ACTIVE_CHANNELS)
-                    {
-                        items[ITEM][CHANNEL] = d_in[block_offset + (ITEM * BLOCK_THREADS * CHANNELS) + (threadIdx.x * CHANNELS) + CHANNEL];
-                    }
-                }
-            }
-
-            __threadfence_block();
-
-            #pragma unroll
-            for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-            {
-                #pragma unroll
-                for (int CHANNEL = 0; CHANNEL < CHANNELS; ++CHANNEL)
-                {
-                    if (CHANNEL < ACTIVE_CHANNELS)
-                    {
-                        atomicAdd(temp_storage.histograms[CHANNEL] + items[ITEM][CHANNEL], 1);
-                    }
-                }
-            }
-
-            __threadfence_block();
-        }
-        else
-        {
-            // Only a partially-full tile of samples to read and composite
-            int bounds = valid_items - (threadIdx.x * CHANNELS);
-
-            #pragma unroll
-            for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ++ITEM)
-            {
-                #pragma unroll
-                for (int CHANNEL = 0; CHANNEL < CHANNELS; ++CHANNEL)
-                {
-                    if (((ACTIVE_CHANNELS == CHANNELS) || (CHANNEL < ACTIVE_CHANNELS)) && ((ITEM * BLOCK_THREADS * CHANNELS) + CHANNEL < bounds))
-                    {
-                        SampleT item  = d_in[block_offset + (ITEM * BLOCK_THREADS * CHANNELS) + (threadIdx.x * CHANNELS) + CHANNEL];
-                        atomicAdd(temp_storage.histograms[CHANNEL] + item, 1);
-                    }
-                }
-            }
-
-        }
-    }
-
-
-    /**
-     * Aggregate results into output
-     */
-    __device__ __forceinline__ void AggregateOutput()
-    {
-        // Barrier to ensure shared memory histograms are coherent
-        __syncthreads();
-
-        // Copy shared memory histograms to output
-        #pragma unroll
-        for (int CHANNEL = 0; CHANNEL < ACTIVE_CHANNELS; ++CHANNEL)
-        {
-            int channel_offset  = (blockIdx.x * BINS);
-            int histo_offset    = 0;
-
-            #pragma unroll
-            for(; histo_offset + BLOCK_THREADS <= BINS; histo_offset += BLOCK_THREADS)
-            {
-                d_out_histograms[CHANNEL][channel_offset + histo_offset + threadIdx.x] = temp_storage.histograms[CHANNEL][histo_offset + threadIdx.x];
-            }
-            // Finish up with guarded initialization if necessary
-            if ((BINS % BLOCK_THREADS != 0) && (histo_offset + threadIdx.x < BINS))
-            {
-                d_out_histograms[CHANNEL][channel_offset + histo_offset + threadIdx.x] = temp_storage.histograms[CHANNEL][histo_offset + threadIdx.x];
-            }
-        }
-    }
-};
-
-
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
-
diff --git a/lib/kokkos/TPL/cub/device/block/specializations/block_histo_tiles_sort.cuh b/lib/kokkos/TPL/cub/device/block/specializations/block_histo_tiles_sort.cuh
deleted file mode 100644
index 0f821309cb..0000000000
--- a/lib/kokkos/TPL/cub/device/block/specializations/block_histo_tiles_sort.cuh
+++ /dev/null
@@ -1,364 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- *
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- *
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * cub::BlockHistogramTilesSort implements a stateful abstraction of CUDA thread blocks for histogramming multiple tiles as part of device-wide histogram using local sorting
- */
-
-#pragma once
-
-#include <iterator>
-
-#include "../../../block/block_radix_sort.cuh"
-#include "../../../block/block_discontinuity.cuh"
-#include "../../../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-/**
- * BlockHistogramTilesSort implements a stateful abstraction of CUDA thread blocks for histogramming multiple tiles as part of device-wide histogram using local sorting
- */
-template <
-    typename    BlockHistogramTilesPolicy,          ///< Tuning policy
-    int         BINS,                           ///< Number of histogram bins per channel
-    int         CHANNELS,                       ///< Number of channels interleaved in the input data (may be greater than the number of active channels being histogrammed)
-    int         ACTIVE_CHANNELS,                ///< Number of channels actively being histogrammed
-    typename    InputIteratorRA,                ///< The input iterator type (may be a simple pointer type).  Must have a value type that can be cast as an integer in the range [0..BINS-1]
-    typename    HistoCounter,                   ///< Integral type for counting sample occurrences per histogram bin
-    typename    SizeT>                          ///< Integer type for offsets
-struct BlockHistogramTilesSort
-{
-    //---------------------------------------------------------------------
-    // Types and constants
-    //---------------------------------------------------------------------
-
-    // Sample type
-    typedef typename std::iterator_traits<InputIteratorRA>::value_type SampleT;
-
-    // Constants
-    enum
-    {
-        BLOCK_THREADS               = BlockHistogramTilesPolicy::BLOCK_THREADS,
-        ITEMS_PER_THREAD            = BlockHistogramTilesPolicy::ITEMS_PER_THREAD,
-        TILE_CHANNEL_ITEMS          = BLOCK_THREADS * ITEMS_PER_THREAD,
-        TILE_ITEMS                  = TILE_CHANNEL_ITEMS * CHANNELS,
-
-        STRIPED_COUNTERS_PER_THREAD = (BINS + BLOCK_THREADS - 1) / BLOCK_THREADS,
-    };
-
-    // Parameterize BlockRadixSort type for our thread block
-    typedef BlockRadixSort<SampleT, BLOCK_THREADS, ITEMS_PER_THREAD> BlockRadixSortT;
-
-    // Parameterize BlockDiscontinuity type for our thread block
-    typedef BlockDiscontinuity<SampleT, BLOCK_THREADS> BlockDiscontinuityT;
-
-    /// Shared memory type required by this thread block
-    union _TempStorage
-    {
-        // Storage for sorting bin values
-        typename BlockRadixSortT::TempStorage sort;
-
-        struct
-        {
-            // Storage for detecting discontinuities in the tile of sorted bin values
-            typename BlockDiscontinuityT::TempStorage flag;
-
-            // Storage for noting begin/end offsets of bin runs in the tile of sorted bin values
-            int run_begin[BLOCK_THREADS * STRIPED_COUNTERS_PER_THREAD];
-            int run_end[BLOCK_THREADS * STRIPED_COUNTERS_PER_THREAD];
-        };
-    };
-
-
-    /// Alias wrapper allowing storage to be unioned
-    struct TempStorage : Uninitialized<_TempStorage> {};
-
-
-    // Discontinuity functor
-    struct DiscontinuityOp
-    {
-        // Reference to temp_storage
-        _TempStorage &temp_storage;
-
-        // Constructor
-        __device__ __forceinline__ DiscontinuityOp(_TempStorage &temp_storage) :
-            temp_storage(temp_storage)
-        {}
-
-        // Discontinuity predicate
-        __device__ __forceinline__ bool operator()(const SampleT &a, const SampleT &b, int b_index)
-        {
-            if (a != b)
-            {
-                // Note the begin/end offsets in shared storage
-                temp_storage.run_begin[b] = b_index;
-                temp_storage.run_end[a] = b_index;
-
-                return true;
-            }
-            else
-            {
-                return false;
-            }
-        }
-    };
-
-
-    //---------------------------------------------------------------------
-    // Per-thread fields
-    //---------------------------------------------------------------------
-
-    /// Reference to temp_storage
-    _TempStorage &temp_storage;
-
-    /// Histogram counters striped across threads
-    HistoCounter thread_counters[ACTIVE_CHANNELS][STRIPED_COUNTERS_PER_THREAD];
-
-    /// Reference to output histograms
-    HistoCounter* (&d_out_histograms)[ACTIVE_CHANNELS];
-
-    /// Input data to reduce
-    InputIteratorRA d_in;
-
-
-    //---------------------------------------------------------------------
-    // Interface
-    //---------------------------------------------------------------------
-
-    /**
-     * Constructor
-     */
-    __device__ __forceinline__ BlockHistogramTilesSort(
-        TempStorage         &temp_storage,                                  ///< Reference to temp_storage
-        InputIteratorRA     d_in,                                           ///< Input data to reduce
-        HistoCounter*       (&d_out_histograms)[ACTIVE_CHANNELS])           ///< Reference to output histograms
-    :
-        temp_storage(temp_storage.Alias()),
-        d_in(d_in),
-        d_out_histograms(d_out_histograms)
-    {
-        // Initialize histogram counters striped across threads
-        #pragma unroll
-        for (int CHANNEL = 0; CHANNEL < ACTIVE_CHANNELS; ++CHANNEL)
-        {
-            #pragma unroll
-            for (int COUNTER = 0; COUNTER < STRIPED_COUNTERS_PER_THREAD; ++COUNTER)
-            {
-                thread_counters[CHANNEL][COUNTER] = 0;
-            }
-        }
-    }
-
-
-    /**
-     * Composite a tile of input items
-     */
-    __device__ __forceinline__ void Composite(
-        SampleT   (&items)[ITEMS_PER_THREAD],                     ///< Tile of samples
-        HistoCounter    thread_counters[STRIPED_COUNTERS_PER_THREAD])   ///< Histogram counters striped across threads
-    {
-        // Sort bytes in blocked arrangement
-        BlockRadixSortT(temp_storage.sort).Sort(items);
-
-        __syncthreads();
-
-        // Initialize the shared memory's run_begin and run_end for each bin
-        #pragma unroll
-        for (int COUNTER = 0; COUNTER < STRIPED_COUNTERS_PER_THREAD; ++COUNTER)
-        {
-            temp_storage.run_begin[(COUNTER * BLOCK_THREADS) + threadIdx.x] = TILE_CHANNEL_ITEMS;
-            temp_storage.run_end[(COUNTER * BLOCK_THREADS) + threadIdx.x] = TILE_CHANNEL_ITEMS;
-        }
-
-        __syncthreads();
-
-        // Note the begin/end run offsets of bin runs in the sorted tile
-        int flags[ITEMS_PER_THREAD];                // unused
-        DiscontinuityOp flag_op(temp_storage);
-        BlockDiscontinuityT(temp_storage.flag).FlagHeads(flags, items, flag_op);
-
-        // Update begin for first item
-        if (threadIdx.x == 0) temp_storage.run_begin[items[0]] = 0;
-
-        __syncthreads();
-
-        // Composite into histogram
-        // Initialize the shared memory's run_begin and run_end for each bin
-        #pragma unroll
-        for (int COUNTER = 0; COUNTER < STRIPED_COUNTERS_PER_THREAD; ++COUNTER)
-        {
-            int          bin            = (COUNTER * BLOCK_THREADS) + threadIdx.x;
-            HistoCounter run_length     = temp_storage.run_end[bin] - temp_storage.run_begin[bin];
-
-            thread_counters[COUNTER] += run_length;
-        }
-    }
-
-
-    /**
-     * Process one channel within a tile.
-     */
-    template <bool FULL_TILE>
-    __device__ __forceinline__ void ConsumeTileChannel(
-        int     channel,
-        SizeT   block_offset,
-        int     valid_items)
-    {
-        // Load items in striped fashion
-        if (FULL_TILE)
-        {
-            // Full tile of samples to read and composite
-            SampleT items[ITEMS_PER_THREAD];
-
-            // Unguarded loads
-            #pragma unroll
-            for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-            {
-                items[ITEM] = d_in[channel + block_offset + (ITEM * BLOCK_THREADS * CHANNELS) + (threadIdx.x * CHANNELS)];
-            }
-
-            // Composite our histogram data
-            Composite(items, thread_counters[channel]);
-        }
-        else
-        {
-            // Only a partially-full tile of samples to read and composite
-            SampleT items[ITEMS_PER_THREAD];
-
-            // Assign our tid as the bin for out-of-bounds items (to give an even distribution), and keep track of how oob items to subtract out later
-            int bounds = (valid_items - (threadIdx.x * CHANNELS));
-
-            #pragma unroll
-            for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
-            {
-                items[ITEM] = ((ITEM * BLOCK_THREADS * CHANNELS) < bounds) ?
-                    d_in[channel + block_offset + (ITEM * BLOCK_THREADS * CHANNELS) + (threadIdx.x * CHANNELS)] :
-                    0;
-            }
-
-            // Composite our histogram data
-            Composite(items, thread_counters[channel]);
-
-            __syncthreads();
-
-            // Correct the overcounting in the zero-bin from invalid (out-of-bounds) items
-            if (threadIdx.x == 0)
-            {
-                int extra = (TILE_ITEMS - valid_items) / CHANNELS;
-                thread_counters[channel][0] -= extra;
-            }
-        }
-    }
-
-
-    /**
-     * Template iteration over channels (to silence not-unrolled warnings for SM10-13).  Inductive step.
-     */
-    template <bool FULL_TILE, int CHANNEL, int END>
-    struct IterateChannels
-    {
-        /**
-         * Process one channel within a tile.
-         */
-        static __device__ __forceinline__ void ConsumeTileChannel(
-            BlockHistogramTilesSort *cta,
-            SizeT               block_offset,
-            int                 valid_items)
-        {
-            __syncthreads();
-
-            cta->ConsumeTileChannel<FULL_TILE>(CHANNEL, block_offset, valid_items);
-
-            IterateChannels<FULL_TILE, CHANNEL + 1, END>::ConsumeTileChannel(cta, block_offset, valid_items);
-        }
-    };
-
-
-    /**
-     * Template iteration over channels (to silence not-unrolled warnings for SM10-13).  Base step.
-     */
-    template <bool FULL_TILE, int END>
-    struct IterateChannels<FULL_TILE, END, END>
-    {
-        static __device__ __forceinline__ void ConsumeTileChannel(BlockHistogramTilesSort *cta, SizeT block_offset, int valid_items) {}
-    };
-
-
-    /**
-     * Process a single tile of input
-     */
-    template <bool FULL_TILE>
-    __device__ __forceinline__ void ConsumeTile(
-        SizeT   block_offset,               ///< The offset the tile to consume
-        int     valid_items = TILE_ITEMS)   ///< The number of valid items in the tile
-    {
-        // First channel
-        ConsumeTileChannel<FULL_TILE>(0, block_offset, valid_items);
-
-        // Iterate through remaining channels
-        IterateChannels<FULL_TILE, 1, ACTIVE_CHANNELS>::ConsumeTileChannel(this, block_offset, valid_items);
-    }
-
-
-    /**
-     * Aggregate results into output
-     */
-    __device__ __forceinline__ void AggregateOutput()
-    {
-        // Copy counters striped across threads into the histogram output
-        #pragma unroll
-        for (int CHANNEL = 0; CHANNEL < ACTIVE_CHANNELS; ++CHANNEL)
-        {
-            int channel_offset  = (blockIdx.x * BINS);
-
-            #pragma unroll
-            for (int COUNTER = 0; COUNTER < STRIPED_COUNTERS_PER_THREAD; ++COUNTER)
-            {
-                int bin = (COUNTER * BLOCK_THREADS) + threadIdx.x;
-
-                if ((STRIPED_COUNTERS_PER_THREAD * BLOCK_THREADS == BINS) || (bin < BINS))
-                {
-                    d_out_histograms[CHANNEL][channel_offset + bin] = thread_counters[CHANNEL][COUNTER];
-                }
-            }
-        }
-    }
-};
-
-
-
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
-
diff --git a/lib/kokkos/TPL/cub/device/device_histogram.cuh b/lib/kokkos/TPL/cub/device/device_histogram.cuh
deleted file mode 100644
index 6f5a74d1f8..0000000000
--- a/lib/kokkos/TPL/cub/device/device_histogram.cuh
+++ /dev/null
@@ -1,1062 +0,0 @@
-
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- *
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- *
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * cub::DeviceHistogram provides device-wide parallel operations for constructing histogram(s) from samples data residing within global memory.
- */
-
-#pragma once
-
-#include <stdio.h>
-#include <iterator>
-
-#include "block/block_histo_tiles.cuh"
-#include "../grid/grid_even_share.cuh"
-#include "../grid/grid_queue.cuh"
-#include "../util_debug.cuh"
-#include "../util_device.cuh"
-#include "../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-/******************************************************************************
- * Kernel entry points
- *****************************************************************************/
-
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-
-/**
- * Initialization pass kernel entry point (multi-block).  Prepares queue descriptors zeroes global counters.
- */
-template <
-    int                                             BINS,                   ///< Number of histogram bins per channel
-    int                                             ACTIVE_CHANNELS,        ///< Number of channels actively being histogrammed
-    typename                                        SizeT,                  ///< Integer type used for global array indexing
-    typename                                        HistoCounter>           ///< Integral type for counting sample occurrences per histogram bin
-__launch_bounds__ (BINS, 1)
-__global__ void InitHistoKernel(
-    GridQueue<SizeT>                                grid_queue,             ///< [in] Descriptor for performing dynamic mapping of tile data to thread blocks
-    ArrayWrapper<HistoCounter*, ACTIVE_CHANNELS>    d_out_histograms,       ///< [out] Histogram counter data having logical dimensions <tt>HistoCounter[ACTIVE_CHANNELS][BINS]</tt>
-    SizeT                                           num_samples)            ///< [in] Total number of samples \p d_samples for all channels
-{
-    d_out_histograms.array[blockIdx.x][threadIdx.x] = 0;
-    if (threadIdx.x == 0) grid_queue.ResetDrain(num_samples);
-}
-
-
-/**
- * Histogram pass kernel entry point (multi-block).  Computes privatized histograms, one per thread block.
- */
-template <
-    typename                                        BlockHistogramTilesPolicy,   ///< Tuning policy for cub::BlockHistogramTiles abstraction
-    int                                             BINS,                       ///< Number of histogram bins per channel
-    int                                             CHANNELS,                   ///< Number of channels interleaved in the input data (may be greater than the number of channels being actively histogrammed)
-    int                                             ACTIVE_CHANNELS,            ///< Number of channels actively being histogrammed
-    typename                                        InputIteratorRA,            ///< The input iterator type (may be a simple pointer type).  Must have a value type that is assignable to <tt>unsigned char</tt>
-    typename                                        HistoCounter,               ///< Integral type for counting sample occurrences per histogram bin
-    typename                                        SizeT>                      ///< Integer type used for global array indexing
-__launch_bounds__ (int(BlockHistogramTilesPolicy::BLOCK_THREADS), BlockHistogramTilesPolicy::SM_OCCUPANCY)
-__global__ void MultiBlockHistogramKernel(
-    InputIteratorRA                                 d_samples,                  ///< [in] Array of sample data. The samples from different channels are assumed to be interleaved (e.g., an array of 32b pixels where each pixel consists of four RGBA 8b samples).
-    ArrayWrapper<HistoCounter*, ACTIVE_CHANNELS>    d_out_histograms,           ///< [out] Histogram counter data having logical dimensions <tt>HistoCounter[ACTIVE_CHANNELS][gridDim.x][BINS]</tt>
-    SizeT                                           num_samples,                ///< [in] Total number of samples \p d_samples for all channels
-    GridEvenShare<SizeT>                            even_share,                 ///< [in] Descriptor for how to map an even-share of tiles across thread blocks
-    GridQueue<SizeT>                                queue)                      ///< [in] Descriptor for performing dynamic mapping of tile data to thread blocks
-{
-    // Constants
-    enum
-    {
-        BLOCK_THREADS       = BlockHistogramTilesPolicy::BLOCK_THREADS,
-        ITEMS_PER_THREAD    = BlockHistogramTilesPolicy::ITEMS_PER_THREAD,
-        TILE_SIZE           = BLOCK_THREADS * ITEMS_PER_THREAD,
-    };
-
-    // Thread block type for compositing input tiles
-    typedef BlockHistogramTiles<BlockHistogramTilesPolicy, BINS, CHANNELS, ACTIVE_CHANNELS, InputIteratorRA, HistoCounter, SizeT> BlockHistogramTilesT;
-
-    // Shared memory for BlockHistogramTiles
-    __shared__ typename BlockHistogramTilesT::TempStorage temp_storage;
-
-    // Consume input tiles
-    BlockHistogramTilesT(temp_storage, d_samples, d_out_histograms.array).ConsumeTiles(
-        num_samples,
-        even_share,
-        queue,
-        Int2Type<BlockHistogramTilesPolicy::GRID_MAPPING>());
-}
-
-
-/**
- * Block-aggregation pass kernel entry point (single-block).  Aggregates privatized threadblock histograms from a previous multi-block histogram pass.
- */
-template <
-    int                                             BINS,                   ///< Number of histogram bins per channel
-    int                                             ACTIVE_CHANNELS,        ///< Number of channels actively being histogrammed
-    typename                                        HistoCounter>           ///< Integral type for counting sample occurrences per histogram bin
-__launch_bounds__ (BINS, 1)
-__global__ void AggregateHistoKernel(
-    HistoCounter*                                   d_block_histograms,     ///< [in] Histogram counter data having logical dimensions <tt>HistoCounter[ACTIVE_CHANNELS][num_threadblocks][BINS]</tt>
-    ArrayWrapper<HistoCounter*, ACTIVE_CHANNELS>    d_out_histograms,       ///< [out] Histogram counter data having logical dimensions <tt>HistoCounter[ACTIVE_CHANNELS][BINS]</tt>
-    int                                             num_threadblocks)       ///< [in] Number of threadblock histograms per channel in \p d_block_histograms
-{
-    // Accumulate threadblock-histograms from the channel
-    HistoCounter bin_aggregate = 0;
-
-    int block_offset = blockIdx.x * (num_threadblocks * BINS);
-    int block_oob = block_offset + (num_threadblocks * BINS);
-
-#if CUB_PTX_ARCH >= 200
-    #pragma unroll 32
-#endif
-    while (block_offset < block_oob)
-    {
-        bin_aggregate += d_block_histograms[block_offset + threadIdx.x];
-        block_offset += BINS;
-    }
-
-    // Output
-    d_out_histograms.array[blockIdx.x][threadIdx.x] = bin_aggregate;
-}
-
-#endif // DOXYGEN_SHOULD_SKIP_THIS
-
-
-
-/******************************************************************************
- * DeviceHistogram
- *****************************************************************************/
-
-/**
- * \brief DeviceHistogram provides device-wide parallel operations for constructing histogram(s) from samples data residing within global memory. ![](histogram_logo.png)
- * \ingroup DeviceModule
- *
- * \par Overview
- * A <a href="http://en.wikipedia.org/wiki/Histogram"><em>histogram</em></a>
- * counts the number of observations that fall into each of the disjoint categories (known as <em>bins</em>).
- *
- * \par Usage Considerations
- * \cdp_class{DeviceHistogram}
- *
- * \par Performance
- *
- * \image html histo_perf.png
- *
- */
-struct DeviceHistogram
-{
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-    /******************************************************************************
-     * Constants and typedefs
-     ******************************************************************************/
-
-    /// Generic structure for encapsulating dispatch properties.  Mirrors the constants within BlockHistogramTilesPolicy.
-    struct KernelDispachParams
-    {
-        // Policy fields
-        int                         block_threads;
-        int                         items_per_thread;
-        BlockHistogramTilesAlgorithm    block_algorithm;
-        GridMappingStrategy         grid_mapping;
-        int                         subscription_factor;
-
-        // Derived fields
-        int                         channel_tile_size;
-
-        template <typename BlockHistogramTilesPolicy>
-        __host__ __device__ __forceinline__
-        void Init(int subscription_factor = 1)
-        {
-            block_threads               = BlockHistogramTilesPolicy::BLOCK_THREADS;
-            items_per_thread            = BlockHistogramTilesPolicy::ITEMS_PER_THREAD;
-            block_algorithm             = BlockHistogramTilesPolicy::GRID_ALGORITHM;
-            grid_mapping                = BlockHistogramTilesPolicy::GRID_MAPPING;
-            this->subscription_factor   = subscription_factor;
-
-            channel_tile_size           = block_threads * items_per_thread;
-        }
-
-        __host__ __device__ __forceinline__
-        void Print()
-        {
-            printf("%d, %d, %d, %d, %d",
-                block_threads,
-                items_per_thread,
-                block_algorithm,
-                grid_mapping,
-                subscription_factor);
-        }
-
-    };
-
-
-    /******************************************************************************
-     * Tuning policies
-     ******************************************************************************/
-
-    /// Specializations of tuned policy types for different PTX architectures
-    template <
-        int                         CHANNELS,
-        int                         ACTIVE_CHANNELS,
-        BlockHistogramTilesAlgorithm    GRID_ALGORITHM,
-        int                         ARCH>
-    struct TunedPolicies;
-
-    /// SM35 tune
-    template <int CHANNELS, int ACTIVE_CHANNELS, BlockHistogramTilesAlgorithm GRID_ALGORITHM>
-    struct TunedPolicies<CHANNELS, ACTIVE_CHANNELS, GRID_ALGORITHM, 350>
-    {
-        typedef BlockHistogramTilesPolicy<
-            (GRID_ALGORITHM == GRID_HISTO_SORT) ? 128 : 256,
-            (GRID_ALGORITHM == GRID_HISTO_SORT) ? 12 : (30 / ACTIVE_CHANNELS),
-            GRID_ALGORITHM,
-            (GRID_ALGORITHM == GRID_HISTO_SORT) ? GRID_MAPPING_DYNAMIC : GRID_MAPPING_EVEN_SHARE,
-            (GRID_ALGORITHM == GRID_HISTO_SORT) ? 8 : 1> MultiBlockPolicy;
-        enum { SUBSCRIPTION_FACTOR = 7 };
-    };
-
-    /// SM30 tune
-    template <int CHANNELS, int ACTIVE_CHANNELS, BlockHistogramTilesAlgorithm GRID_ALGORITHM>
-    struct TunedPolicies<CHANNELS, ACTIVE_CHANNELS, GRID_ALGORITHM, 300>
-    {
-        typedef BlockHistogramTilesPolicy<
-            128,
-            (GRID_ALGORITHM == GRID_HISTO_SORT) ? 20 : (22 / ACTIVE_CHANNELS),
-            GRID_ALGORITHM,
-            (GRID_ALGORITHM == GRID_HISTO_SORT) ? GRID_MAPPING_DYNAMIC : GRID_MAPPING_EVEN_SHARE,
-            1> MultiBlockPolicy;
-        enum { SUBSCRIPTION_FACTOR = 1 };
-    };
-
-    /// SM20 tune
-    template <int CHANNELS, int ACTIVE_CHANNELS, BlockHistogramTilesAlgorithm GRID_ALGORITHM>
-    struct TunedPolicies<CHANNELS, ACTIVE_CHANNELS, GRID_ALGORITHM, 200>
-    {
-        typedef BlockHistogramTilesPolicy<
-            128,
-            (GRID_ALGORITHM == GRID_HISTO_SORT) ? 21 : (23 / ACTIVE_CHANNELS),
-            GRID_ALGORITHM,
-            GRID_MAPPING_DYNAMIC,
-            1> MultiBlockPolicy;
-        enum { SUBSCRIPTION_FACTOR = 1 };
-    };
-
-    /// SM10 tune
-    template <int CHANNELS, int ACTIVE_CHANNELS, BlockHistogramTilesAlgorithm GRID_ALGORITHM>
-    struct TunedPolicies<CHANNELS, ACTIVE_CHANNELS, GRID_ALGORITHM, 100>
-    {
-        typedef BlockHistogramTilesPolicy<
-            128, 
-            7, 
-            GRID_HISTO_SORT,        // (use sort regardless because atomics are perf-useless)
-            GRID_MAPPING_EVEN_SHARE,
-            1> MultiBlockPolicy;
-        enum { SUBSCRIPTION_FACTOR = 1 };
-    };
-
-
-    /// Tuning policy for the PTX architecture that DeviceHistogram operations will get dispatched to
-    template <
-        int                         CHANNELS,
-        int                         ACTIVE_CHANNELS,
-        BlockHistogramTilesAlgorithm      GRID_ALGORITHM>
-    struct PtxDefaultPolicies
-    {
-        static const int PTX_TUNE_ARCH =   (CUB_PTX_ARCH >= 350) ?
-                                                350 :
-                                                (CUB_PTX_ARCH >= 300) ?
-                                                    300 :
-                                                    (CUB_PTX_ARCH >= 200) ?
-                                                        200 :
-                                                        100;
-
-        // Tuned policy set for the current PTX compiler pass
-        typedef TunedPolicies<CHANNELS, ACTIVE_CHANNELS, GRID_ALGORITHM, PTX_TUNE_ARCH> PtxTunedPolicies;
-
-        // Subscription factor for the current PTX compiler pass
-        static const int SUBSCRIPTION_FACTOR = PtxTunedPolicies::SUBSCRIPTION_FACTOR;
-
-        // MultiBlockPolicy that opaquely derives from the specialization corresponding to the current PTX compiler pass
-        struct MultiBlockPolicy : PtxTunedPolicies::MultiBlockPolicy {};
-
-        /**
-         * Initialize dispatch params with the policies corresponding to the PTX assembly we will use
-         */
-        static void InitDispatchParams(int ptx_version, KernelDispachParams &multi_block_dispatch_params)
-        {
-            if (ptx_version >= 350)
-            {
-                typedef TunedPolicies<CHANNELS, ACTIVE_CHANNELS, GRID_ALGORITHM, 350> TunedPolicies;
-                multi_block_dispatch_params.Init<typename TunedPolicies::MultiBlockPolicy>(TunedPolicies::SUBSCRIPTION_FACTOR);
-            }
-            else if (ptx_version >= 300)
-            {
-                typedef TunedPolicies<CHANNELS, ACTIVE_CHANNELS, GRID_ALGORITHM, 300> TunedPolicies;
-                multi_block_dispatch_params.Init<typename TunedPolicies::MultiBlockPolicy>(TunedPolicies::SUBSCRIPTION_FACTOR);
-            }
-            else if (ptx_version >= 200)
-            {
-                typedef TunedPolicies<CHANNELS, ACTIVE_CHANNELS, GRID_ALGORITHM, 200> TunedPolicies;
-                multi_block_dispatch_params.Init<typename TunedPolicies::MultiBlockPolicy>(TunedPolicies::SUBSCRIPTION_FACTOR);
-            }
-            else
-            {
-                typedef TunedPolicies<CHANNELS, ACTIVE_CHANNELS, GRID_ALGORITHM, 100> TunedPolicies;
-                multi_block_dispatch_params.Init<typename TunedPolicies::MultiBlockPolicy>(TunedPolicies::SUBSCRIPTION_FACTOR);
-            }
-        }
-    };
-
-
-    /******************************************************************************
-     * Utility methods
-     ******************************************************************************/
-
-    /**
-     * Internal dispatch routine for invoking device-wide, multi-channel, histogram
-     */
-    template <
-        int                         BINS,                               ///< Number of histogram bins per channel
-        int                         CHANNELS,                           ///< Number of channels interleaved in the input data (may be greater than the number of channels being actively histogrammed)
-        int                         ACTIVE_CHANNELS,                    ///< Number of channels actively being histogrammed
-        typename                    InitHistoKernelPtr,                 ///< Function type of cub::InitHistoKernel
-        typename                    MultiBlockHistogramKernelPtr,           ///< Function type of cub::MultiBlockHistogramKernel
-        typename                    AggregateHistoKernelPtr,            ///< Function type of cub::AggregateHistoKernel
-        typename                    InputIteratorRA,                    ///< The input iterator type (may be a simple pointer type).  Must have a value type that is assignable to <tt>unsigned char</tt>
-        typename                    HistoCounter,                       ///< Integral type for counting sample occurrences per histogram bin
-        typename                    SizeT>                              ///< Integer type used for global array indexing
-    __host__ __device__ __forceinline__
-    static cudaError_t Dispatch(
-        void                        *d_temp_storage,                    ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
-        size_t                      &temp_storage_bytes,                ///< [in,out] Size in bytes of \p d_temp_storage allocation.
-        InitHistoKernelPtr          init_kernel,                        ///< [in] Kernel function pointer to parameterization of cub::InitHistoKernel
-        MultiBlockHistogramKernelPtr    multi_block_kernel,                 ///< [in] Kernel function pointer to parameterization of cub::MultiBlockHistogramKernel
-        AggregateHistoKernelPtr     aggregate_kernel,                   ///< [in] Kernel function pointer to parameterization of cub::AggregateHistoKernel
-        KernelDispachParams         &multi_block_dispatch_params,       ///< [in] Dispatch parameters that match the policy that \p multi_block_kernel was compiled for
-        InputIteratorRA             d_samples,                          ///< [in] Input samples to histogram
-        HistoCounter                *d_histograms[ACTIVE_CHANNELS],     ///< [out] Array of channel histograms, each having BINS counters of integral type \p HistoCounter.
-        SizeT                       num_samples,                        ///< [in] Number of samples to process
-        cudaStream_t                stream              = 0,            ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
-        bool                        stream_synchronous  = false)        ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  Default is \p false.
-    {
-#ifndef CUB_RUNTIME_ENABLED
-
-        // Kernel launch not supported from this device
-        return CubDebug(cudaErrorNotSupported);
-
-#else
-
-        cudaError error = cudaSuccess;
-        do
-        {
-            // Get device ordinal
-            int device_ordinal;
-            if (CubDebug(error = cudaGetDevice(&device_ordinal))) break;
-
-            // Get SM count
-            int sm_count;
-            if (CubDebug(error = cudaDeviceGetAttribute (&sm_count, cudaDevAttrMultiProcessorCount, device_ordinal))) break;
-
-            // Get a rough estimate of multi_block_kernel SM occupancy based upon the maximum SM occupancy of the targeted PTX architecture
-            int multi_block_sm_occupancy = CUB_MIN(
-                ArchProps<CUB_PTX_ARCH>::MAX_SM_THREADBLOCKS,
-                ArchProps<CUB_PTX_ARCH>::MAX_SM_THREADS / multi_block_dispatch_params.block_threads);
-
-#ifndef __CUDA_ARCH__
-            // We're on the host, so come up with a more accurate estimate of multi_block_kernel SM occupancy from actual device properties
-            Device device_props;
-            if (CubDebug(error = device_props.Init(device_ordinal))) break;
-
-            if (CubDebug(error = device_props.MaxSmOccupancy(
-                multi_block_sm_occupancy,
-                multi_block_kernel,
-                multi_block_dispatch_params.block_threads))) break;
-#endif
-
-            // Get device occupancy for multi_block_kernel
-            int multi_block_occupancy = multi_block_sm_occupancy * sm_count;
-
-            // Even-share work distribution
-            GridEvenShare<SizeT> even_share;
-
-            // Get tile size for multi_block_kernel
-            int multi_block_tile_size = multi_block_dispatch_params.channel_tile_size * CHANNELS;
-
-            // Get grid size for multi_block_kernel
-            int multi_block_grid_size;
-            switch (multi_block_dispatch_params.grid_mapping)
-            {
-            case GRID_MAPPING_EVEN_SHARE:
-
-                // Work is distributed evenly
-                even_share.GridInit(
-                    num_samples,
-                    multi_block_occupancy * multi_block_dispatch_params.subscription_factor,
-                    multi_block_tile_size);
-                multi_block_grid_size = even_share.grid_size;
-                break;
-
-            case GRID_MAPPING_DYNAMIC:
-
-                // Work is distributed dynamically
-                int num_tiles           = (num_samples + multi_block_tile_size - 1) / multi_block_tile_size;
-                multi_block_grid_size   = (num_tiles < multi_block_occupancy) ?
-                    num_tiles :                 // Not enough to fill the device with threadblocks
-                    multi_block_occupancy;      // Fill the device with threadblocks
-                break;
-            };
-
-            // Temporary storage allocation requirements
-            void* allocations[2];
-            size_t allocation_sizes[2] =
-            {
-                ACTIVE_CHANNELS * multi_block_grid_size * sizeof(HistoCounter) * BINS,      // bytes needed for privatized histograms
-                GridQueue<int>::AllocationSize()                                            // bytes needed for grid queue descriptor
-            };
-
-            if (CubDebug(error = AliasTemporaries(d_temp_storage, temp_storage_bytes, allocations, allocation_sizes))) break;
-
-            // Return if the caller is simply requesting the size of the storage allocation
-            if (d_temp_storage == NULL)
-                return cudaSuccess;
-
-            // Privatized per-block reductions
-            HistoCounter *d_block_histograms = (HistoCounter*) allocations[0];
-
-            // Grid queue descriptor
-            GridQueue<SizeT> queue(allocations[1]);
-
-            // Setup array wrapper for histogram channel output (because we can't pass static arrays as kernel parameters)
-            ArrayWrapper<HistoCounter*, ACTIVE_CHANNELS> d_histo_wrapper;
-            for (int CHANNEL = 0; CHANNEL < ACTIVE_CHANNELS; ++CHANNEL)
-                d_histo_wrapper.array[CHANNEL] = d_histograms[CHANNEL];
-
-            // Setup array wrapper for temporary histogram channel output (because we can't pass static arrays as kernel parameters)
-            ArrayWrapper<HistoCounter*, ACTIVE_CHANNELS> d_temp_histo_wrapper;
-            for (int CHANNEL = 0; CHANNEL < ACTIVE_CHANNELS; ++CHANNEL)
-                d_temp_histo_wrapper.array[CHANNEL] = d_block_histograms + (CHANNEL * multi_block_grid_size * BINS);
-
-            // Log init_kernel configuration
-            if (stream_synchronous) CubLog("Invoking init_kernel<<<%d, %d, 0, %lld>>>()\n", ACTIVE_CHANNELS, BINS, (long long) stream);
-
-            // Invoke init_kernel to initialize counters and queue descriptor
-            init_kernel<<<ACTIVE_CHANNELS, BINS, 0, stream>>>(queue, d_histo_wrapper, num_samples);
-
-            // Sync the stream if specified
-            if (stream_synchronous && (CubDebug(error = SyncStream(stream)))) break;
-
-            // Whether we need privatized histograms (i.e., non-global atomics and multi-block)
-            bool privatized_temporaries = (multi_block_grid_size > 1) && (multi_block_dispatch_params.block_algorithm != GRID_HISTO_GLOBAL_ATOMIC);
-
-            // Log multi_block_kernel configuration
-            if (stream_synchronous) CubLog("Invoking multi_block_kernel<<<%d, %d, 0, %lld>>>(), %d items per thread, %d SM occupancy\n",
-                multi_block_grid_size, multi_block_dispatch_params.block_threads, (long long) stream, multi_block_dispatch_params.items_per_thread, multi_block_sm_occupancy);
-
-            // Invoke multi_block_kernel
-            multi_block_kernel<<<multi_block_grid_size, multi_block_dispatch_params.block_threads, 0, stream>>>(
-                d_samples,
-                (privatized_temporaries) ?
-                    d_temp_histo_wrapper :
-                    d_histo_wrapper,
-                num_samples,
-                even_share,
-                queue);
-
-            // Sync the stream if specified
-            if (stream_synchronous && (CubDebug(error = SyncStream(stream)))) break;
-
-            // Aggregate privatized block histograms if necessary
-            if (privatized_temporaries)
-            {
-                // Log aggregate_kernel configuration
-                if (stream_synchronous) CubLog("Invoking aggregate_kernel<<<%d, %d, 0, %lld>>>()\n",
-                    ACTIVE_CHANNELS, BINS, (long long) stream);
-
-                // Invoke aggregate_kernel
-                aggregate_kernel<<<ACTIVE_CHANNELS, BINS, 0, stream>>>(
-                    d_block_histograms,
-                    d_histo_wrapper,
-                    multi_block_grid_size);
-
-                // Sync the stream if specified
-                if (stream_synchronous && (CubDebug(error = SyncStream(stream)))) break;
-            }
-        }
-        while (0);
-
-        return error;
-#endif // CUB_RUNTIME_ENABLED
-    }
-
-
-    /**
-     * \brief Computes a device-wide histogram
-     *
-     * \tparam GRID_ALGORITHM      cub::BlockHistogramTilesAlgorithm enumerator specifying the underlying algorithm to use
-     * \tparam CHANNELS             Number of channels interleaved in the input data (may be greater than the number of channels being actively histogrammed)
-     * \tparam ACTIVE_CHANNELS      <b>[inferred]</b> Number of channels actively being histogrammed
-     * \tparam InputIteratorRA      <b>[inferred]</b> Random-access iterator type for input (may be a simple pointer type)  Must have a value type that is assignable to <tt>unsigned char</tt>
-     * \tparam HistoCounter         <b>[inferred]</b> Integral type for counting sample occurrences per histogram bin
-     */
-    template <
-        BlockHistogramTilesAlgorithm    GRID_ALGORITHM,
-        int                         BINS,                       ///< Number of histogram bins per channel
-        int                         CHANNELS,                   ///< Number of channels interleaved in the input data (may be greater than the number of channels being actively histogrammed)
-        int                         ACTIVE_CHANNELS,            ///< Number of channels actively being histogrammed
-        typename                    InputIteratorRA,            ///< The input iterator type (may be a simple pointer type).  Must have a value type that is assignable to <tt>unsigned char</tt>
-        typename                    HistoCounter>               ///< Integral type for counting sample occurrences per histogram bin
-    __host__ __device__ __forceinline__
-    static cudaError_t Dispatch(
-        void                *d_temp_storage,                    ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
-        size_t              &temp_storage_bytes,                ///< [in,out] Size in bytes of \p d_temp_storage allocation.
-        InputIteratorRA     d_samples,                          ///< [in] Input samples to histogram
-        HistoCounter        *d_histograms[ACTIVE_CHANNELS],     ///< [out] Array of channel histograms, each having BINS counters of integral type \p HistoCounter.
-        int                 num_samples,                        ///< [in] Number of samples to process
-        cudaStream_t        stream              = 0,            ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
-        bool                stream_synchronous  = false)        ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  Default is \p false.
-    {
-        // Type used for array indexing
-        typedef int SizeT;
-
-        // Tuning polices for the PTX architecture that will get dispatched to
-        typedef PtxDefaultPolicies<CHANNELS, ACTIVE_CHANNELS, GRID_ALGORITHM> PtxDefaultPolicies;
-        typedef typename PtxDefaultPolicies::MultiBlockPolicy MultiBlockPolicy;
-
-        cudaError error = cudaSuccess;
-        do
-        {
-            // Declare dispatch parameters
-            KernelDispachParams multi_block_dispatch_params;
-
-        #ifdef __CUDA_ARCH__
-
-            // We're on the device, so initialize the dispatch parameters with the PtxDefaultPolicies directly
-            multi_block_dispatch_params.Init<MultiBlockPolicy>(PtxDefaultPolicies::SUBSCRIPTION_FACTOR);
-
-        #else
-
-            // We're on the host, so lookup and initialize the dispatch parameters with the policies that match the device's PTX version
-            int ptx_version;
-            if (CubDebug(error = PtxVersion(ptx_version))) break;
-            PtxDefaultPolicies::InitDispatchParams(ptx_version, multi_block_dispatch_params);
-
-        #endif
-
-            Dispatch<BINS, CHANNELS, ACTIVE_CHANNELS>(
-                d_temp_storage,
-                temp_storage_bytes,
-                InitHistoKernel<BINS, ACTIVE_CHANNELS, SizeT, HistoCounter>,
-                MultiBlockHistogramKernel<MultiBlockPolicy, BINS, CHANNELS, ACTIVE_CHANNELS, InputIteratorRA, HistoCounter, SizeT>,
-                AggregateHistoKernel<BINS, ACTIVE_CHANNELS, HistoCounter>,
-                multi_block_dispatch_params,
-                d_samples,
-                d_histograms,
-                num_samples,
-                stream,
-                stream_synchronous);
-
-            if (CubDebug(error)) break;
-        }
-        while (0);
-
-        return error;
-    }
-
-    #endif // DOXYGEN_SHOULD_SKIP_THIS
-
-
-    /******************************************************************//**
-     * \name Single-channel samples
-     *********************************************************************/
-    //@{
-
-
-    /**
-     * \brief Computes a device-wide histogram.  Uses fast block-sorting to compute the histogram. Delivers consistent throughput regardless of sample diversity, but occupancy may be limited by histogram bin count.
-     *
-     * However, because histograms are privatized in shared memory, a large
-     * number of bins (e.g., thousands) may adversely affect occupancy and
-     * performance (or even the ability to launch).
-     *
-     * \devicestorage
-     *
-     * \cdp
-     *
-     * \iterator
-     *
-     * \par
-     * The code snippet below illustrates the computation of a 256-bin histogram of
-     * single-channel <tt>unsigned char</tt> samples.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     * ...
-     *
-     * // Declare and initialize device pointers for input samples and 256-bin output histogram
-     * unsigned char *d_samples;
-     * unsigned int *d_histogram;
-     * int num_items = ...
-     * ...
-     *
-     * // Wrap d_samples device pointer in a random-access texture iterator
-     * cub::TexIteratorRA<unsigned int> d_samples_tex_itr;
-     * d_samples_tex_itr.BindTexture(d_samples, num_items * sizeof(unsigned char));
-     *
-     * // Determine temporary device storage requirements for histogram computation
-     * void *d_temp_storage = NULL;
-     * size_t temp_storage_bytes = 0;
-     * cub::DeviceHistogram::SingleChannelSorting<256>(d_temp_storage, temp_storage_bytes, d_samples_tex_itr, d_histogram, num_items);
-     *
-     * // Allocate temporary storage for histogram computation
-     * cudaMalloc(&d_temp_storage, temp_storage_bytes);
-     *
-     * // Compute histogram
-     * cub::DeviceHistogram::SingleChannelSorting<256>(d_temp_storage, temp_storage_bytes, d_samples_tex_itr, d_histogram, num_items);
-     *
-     * // Unbind texture iterator
-     * d_samples_tex_itr.UnbindTexture();
-     *
-     * \endcode
-     *
-     * \tparam BINS                 Number of histogram bins per channel
-     * \tparam InputIteratorRA      <b>[inferred]</b> Random-access iterator type for input (may be a simple pointer type)  Must have a value type that can be cast as an integer in the range [0..BINS-1]
-     * \tparam HistoCounter         <b>[inferred]</b> Integral type for counting sample occurrences per histogram bin
-     */
-    template <
-        int                 BINS,
-        typename            InputIteratorRA,
-        typename            HistoCounter>
-    __host__ __device__ __forceinline__
-    static cudaError_t SingleChannelSorting(
-        void                *d_temp_storage,                    ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
-        size_t              &temp_storage_bytes,                ///< [in,out] Size in bytes of \p d_temp_storage allocation.
-        InputIteratorRA     d_samples,                          ///< [in] Input samples
-        HistoCounter*       d_histogram,                        ///< [out] Array of BINS counters of integral type \p HistoCounter.
-        int                 num_samples,                        ///< [in] Number of samples to process
-        cudaStream_t        stream              = 0,            ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
-        bool                stream_synchronous  = false)        ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  Default is \p false.
-    {
-        return Dispatch<GRID_HISTO_SORT, BINS, 1, 1>(
-            d_temp_storage, temp_storage_bytes, d_samples, &d_histogram, num_samples, stream, stream_synchronous);
-    }
-
-
-    /**
-     * \brief Computes a device-wide histogram.  Uses shared-memory atomic read-modify-write operations to compute the histogram.  Input samples having lower diversity can cause performance to be degraded, and occupancy may be limited by histogram bin count.
-     *
-     * However, because histograms are privatized in shared memory, a large
-     * number of bins (e.g., thousands) may adversely affect occupancy and
-     * performance (or even the ability to launch).
-     *
-     * \devicestorage
-     *
-     * \cdp
-     *
-     * \iterator
-     *
-     * \par
-     * The code snippet below illustrates the computation of a 256-bin histogram of
-     * single-channel <tt>unsigned char</tt> samples.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     * ...
-     *
-     * // Declare and initialize device pointers for input samples and 256-bin output histogram
-     * unsigned char *d_samples;
-     * unsigned int *d_histogram;
-     * int num_items = ...
-     * ...
-     *
-     * // Wrap d_samples device pointer in a random-access texture iterator
-     * cub::TexIteratorRA<unsigned int> d_samples_tex_itr;
-     * d_samples_tex_itr.BindTexture(d_samples, num_items * sizeof(unsigned char));
-     *
-     * // Determine temporary device storage requirements for histogram computation
-     * void *d_temp_storage = NULL;
-     * size_t temp_storage_bytes = 0;
-     * cub::DeviceHistogram::SingleChannelSorting<256>(d_temp_storage, temp_storage_bytes, d_samples_tex_itr, d_histogram, num_items);
-     *
-     * // Allocate temporary storage for histogram computation
-     * cudaMalloc(&d_temp_storage, temp_storage_bytes);
-     *
-     * // Compute histogram
-     * cub::DeviceHistogram::SingleChannelSharedAtomic<256>(d_temp_storage, temp_storage_bytes, d_samples_tex_itr, d_histogram, num_items);
-     *
-     * // Unbind texture iterator
-     * d_samples_tex_itr.UnbindTexture();
-     *
-     * \endcode
-     *
-     * \tparam BINS                 Number of histogram bins per channel
-     * \tparam InputIteratorRA      <b>[inferred]</b> Random-access iterator type for input (may be a simple pointer type)  Must have a value type that can be cast as an integer in the range [0..BINS-1]
-     * \tparam HistoCounter         <b>[inferred]</b> Integral type for counting sample occurrences per histogram bin
-     */
-    template <
-        int                 BINS,
-        typename            InputIteratorRA,
-        typename            HistoCounter>
-    __host__ __device__ __forceinline__
-    static cudaError_t SingleChannelSharedAtomic(
-        void                *d_temp_storage,                    ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
-        size_t              &temp_storage_bytes,                ///< [in,out] Size in bytes of \p d_temp_storage allocation.
-        InputIteratorRA     d_samples,                          ///< [in] Input samples
-        HistoCounter*       d_histogram,                        ///< [out] Array of BINS counters of integral type \p HistoCounter.
-        int                 num_samples,                        ///< [in] Number of samples to process
-        cudaStream_t        stream              = 0,            ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
-        bool                stream_synchronous  = false)        ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  May cause significant slowdown.  Default is \p false.
-    {
-        return Dispatch<GRID_HISTO_SHARED_ATOMIC, BINS, 1, 1>(
-            d_temp_storage, temp_storage_bytes, d_samples, &d_histogram, num_samples, stream, stream_synchronous);
-    }
-
-
-    /**
-     * \brief Computes a device-wide histogram.  Uses global-memory atomic read-modify-write operations to compute the histogram.  Input samples having lower diversity can cause performance to be degraded.
-     *
-     * Performance is not significantly impacted when computing histograms having large
-     * numbers of bins (e.g., thousands).
-     *
-     * \devicestorage
-     *
-     * \cdp
-     *
-     * \iterator
-     *
-     * \par
-     * The code snippet below illustrates the computation of a 256-bin histogram of
-     * single-channel <tt>unsigned char</tt> samples.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     * ...
-     *
-     * // Declare and initialize device pointers for input samples and 256-bin output histogram
-     * unsigned char *d_samples;
-     * unsigned int *d_histogram;
-     * int num_items = ...
-     * ...
-     *
-     * // Wrap d_samples device pointer in a random-access texture iterator
-     * cub::TexIteratorRA<unsigned int> d_samples_tex_itr;
-     * d_samples_tex_itr.BindTexture(d_samples, num_items * sizeof(unsigned char));
-     *
-     * // Determine temporary device storage requirements for histogram computation
-     * void *d_temp_storage = NULL;
-     * size_t temp_storage_bytes = 0;
-     * cub::DeviceHistogram::SingleChannelSorting<256>(d_temp_storage, temp_storage_bytes, d_samples_tex_itr, d_histogram, num_items);
-     *
-     * // Allocate temporary storage for histogram computation
-     * cudaMalloc(&d_temp_storage, temp_storage_bytes);
-     *
-     * // Compute histogram
-     * cub::DeviceHistogram::SingleChannelGlobalAtomic<256>(d_temp_storage, temp_storage_bytes, d_samples_tex_itr, d_histogram, num_items);
-     *
-     * // Unbind texture iterator
-     * d_samples_tex_itr.UnbindTexture();
-     *
-     * \endcode
-     *
-     * \tparam BINS                 Number of histogram bins per channel
-     * \tparam InputIteratorRA      <b>[inferred]</b> Random-access iterator type for input (may be a simple pointer type)  Must have a value type that can be cast as an integer in the range [0..BINS-1]
-     * \tparam HistoCounter         <b>[inferred]</b> Integral type for counting sample occurrences per histogram bin
-     */
-    template <
-        int                 BINS,
-        typename            InputIteratorRA,
-        typename            HistoCounter>
-    __host__ __device__ __forceinline__
-    static cudaError_t SingleChannelGlobalAtomic(
-        void                *d_temp_storage,                    ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
-        size_t              &temp_storage_bytes,                ///< [in,out] Size in bytes of \p d_temp_storage allocation.
-        InputIteratorRA     d_samples,                          ///< [in] Input samples
-        HistoCounter*       d_histogram,                        ///< [out] Array of BINS counters of integral type \p HistoCounter.
-        int                 num_samples,                        ///< [in] Number of samples to process
-        cudaStream_t        stream              = 0,            ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
-        bool                stream_synchronous  = false)        ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  May cause significant slowdown.  Default is \p false.
-    {
-        return Dispatch<GRID_HISTO_GLOBAL_ATOMIC, BINS, 1, 1>(
-            d_temp_storage, temp_storage_bytes, d_samples, &d_histogram, num_samples, stream, stream_synchronous);
-    }
-
-
-    //@}  end member group
-    /******************************************************************//**
-     * \name Interleaved multi-channel samples
-     *********************************************************************/
-    //@{
-
-
-    /**
-     * \brief Computes a device-wide histogram from multi-channel data.  Uses fast block-sorting to compute the histogram.  Delivers consistent throughput regardless of sample diversity, but occupancy may be limited by histogram bin count.
-     *
-     * However, because histograms are privatized in shared memory, a large
-     * number of bins (e.g., thousands) may adversely affect occupancy and
-     * performance (or even the ability to launch).
-     *
-     * The total number of samples across all channels (\p num_samples) must be a whole multiple of \p CHANNELS.
-     *
-     * \devicestorage
-     *
-     * \cdp
-     *
-     * \iterator
-     *
-     * \par
-     * The code snippet below illustrates the computation of three 256-bin histograms from
-     * interleaved quad-channel <tt>unsigned char</tt> samples (e.g., RGB histograms from RGBA samples).
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     * ...
-     *
-     * // Declare and initialize device pointers for input samples and
-     * // three 256-bin output histograms
-     * unsigned char *d_samples;
-     * unsigned int *d_histograms[3];
-     * int num_items = ...
-     * ...
-     *
-     * // Wrap d_samples device pointer in a random-access texture iterator
-     * cub::TexIteratorRA<unsigned int> d_samples_tex_itr;
-     * d_samples_tex_itr.BindTexture(d_samples, num_items * sizeof(unsigned char));
-     *
-     * // Determine temporary device storage requirements for histogram computation
-     * void *d_temp_storage = NULL;
-     * size_t temp_storage_bytes = 0;
-     * cub::DeviceHistogram::MultiChannelSorting<256>(d_temp_storage, temp_storage_bytes, d_samples_tex_itr, d_histograms, num_items);
-     *
-     * // Allocate temporary storage for histogram computation
-     * cudaMalloc(&d_temp_storage, temp_storage_bytes);
-     *
-     * // Compute histograms
-     * cub::DeviceHistogram::MultiChannelSorting<256>(d_temp_storage, temp_storage_bytes, d_samples_tex_itr, d_histograms, num_items);
-     *
-     * // Unbind texture iterator
-     * d_samples_tex_itr.UnbindTexture();
-     *
-     * \endcode
-     *
-     * \tparam BINS                 Number of histogram bins per channel
-     * \tparam CHANNELS             Number of channels interleaved in the input data (may be greater than the number of channels being actively histogrammed)
-     * \tparam ACTIVE_CHANNELS      <b>[inferred]</b> Number of channels actively being histogrammed
-     * \tparam InputIteratorRA      <b>[inferred]</b> Random-access iterator type for input (may be a simple pointer type)  Must have a value type that can be cast as an integer in the range [0..BINS-1]
-     * \tparam HistoCounter         <b>[inferred]</b> Integral type for counting sample occurrences per histogram bin
-     */
-    template <
-        int                 BINS,
-        int                 CHANNELS,
-        int                 ACTIVE_CHANNELS,
-        typename            InputIteratorRA,
-        typename            HistoCounter>
-    __host__ __device__ __forceinline__
-    static cudaError_t MultiChannelSorting(
-        void                *d_temp_storage,                    ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
-        size_t              &temp_storage_bytes,                ///< [in,out] Size in bytes of \p d_temp_storage allocation.
-        InputIteratorRA     d_samples,                          ///< [in] Input samples. The samples from different channels are assumed to be interleaved (e.g., an array of 32b pixels where each pixel consists of four RGBA 8b samples).
-        HistoCounter        *d_histograms[ACTIVE_CHANNELS],     ///< [out] Array of channel histogram counter arrays, each having BINS counters of integral type \p HistoCounter.
-        int                 num_samples,                        ///< [in] Total number of samples to process in all channels, including non-active channels
-        cudaStream_t        stream              = 0,            ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
-        bool                stream_synchronous  = false)        ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  May cause significant slowdown.  Default is \p false.
-    {
-        return Dispatch<GRID_HISTO_SORT, BINS, CHANNELS, ACTIVE_CHANNELS>(
-            d_temp_storage, temp_storage_bytes, d_samples, d_histograms, num_samples, stream, stream_synchronous);
-    }
-
-
-    /**
-     * \brief Computes a device-wide histogram from multi-channel data.  Uses shared-memory atomic read-modify-write operations to compute the histogram.  Input samples having lower diversity can cause performance to be degraded, and occupancy may be limited by histogram bin count.
-     *
-     * However, because histograms are privatized in shared memory, a large
-     * number of bins (e.g., thousands) may adversely affect occupancy and
-     * performance (or even the ability to launch).
-     *
-     * The total number of samples across all channels (\p num_samples) must be a whole multiple of \p CHANNELS.
-     *
-     * \devicestorage
-     *
-     * \cdp
-     *
-     * \iterator
-     *
-     * \par
-     * The code snippet below illustrates the computation of three 256-bin histograms from
-     * interleaved quad-channel <tt>unsigned char</tt> samples (e.g., RGB histograms from RGBA samples).
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     * ...
-     *
-     * // Declare and initialize device pointers for input samples and
-     * // three 256-bin output histograms
-     * unsigned char *d_samples;
-     * unsigned int *d_histograms[3];
-     * int num_items = ...
-     * ...
-     *
-     * // Wrap d_samples device pointer in a random-access texture iterator
-     * cub::TexIteratorRA<unsigned int> d_samples_tex_itr;
-     * d_samples_tex_itr.BindTexture(d_samples, num_items * sizeof(unsigned char));
-     *
-     * // Determine temporary device storage requirements for histogram computation
-     * void *d_temp_storage = NULL;
-     * size_t temp_storage_bytes = 0;
-     * cub::DeviceHistogram::MultiChannelSharedAtomic<256>(d_temp_storage, temp_storage_bytes, d_samples_tex_itr, d_histograms, num_items);
-     *
-     * // Allocate temporary storage for histogram computation
-     * cudaMalloc(&d_temp_storage, temp_storage_bytes);
-     *
-     * // Compute histograms
-     * cub::DeviceHistogram::MultiChannelSharedAtomic<256>(d_temp_storage, temp_storage_bytes, d_samples_tex_itr, d_histograms, num_items);
-     *
-     * // Unbind texture iterator
-     * d_samples_tex_itr.UnbindTexture();
-     *
-     * \endcode
-     *
-     * \tparam BINS                 Number of histogram bins per channel
-     * \tparam CHANNELS             Number of channels interleaved in the input data (may be greater than the number of channels being actively histogrammed)
-     * \tparam ACTIVE_CHANNELS      <b>[inferred]</b> Number of channels actively being histogrammed
-     * \tparam InputIteratorRA      <b>[inferred]</b> Random-access iterator type for input (may be a simple pointer type)  Must have a value type that can be cast as an integer in the range [0..BINS-1]
-     * \tparam HistoCounter         <b>[inferred]</b> Integral type for counting sample occurrences per histogram bin
-     */
-    template <
-        int                 BINS,
-        int                 CHANNELS,
-        int                 ACTIVE_CHANNELS,
-        typename            InputIteratorRA,
-        typename            HistoCounter>
-    __host__ __device__ __forceinline__
-    static cudaError_t MultiChannelSharedAtomic(
-        void                *d_temp_storage,                    ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
-        size_t              &temp_storage_bytes,                ///< [in,out] Size in bytes of \p d_temp_storage allocation.
-        InputIteratorRA     d_samples,                          ///< [in] Input samples. The samples from different channels are assumed to be interleaved (e.g., an array of 32b pixels where each pixel consists of four RGBA 8b samples).
-        HistoCounter        *d_histograms[ACTIVE_CHANNELS],     ///< [out] Array of channel histogram counter arrays, each having BINS counters of integral type \p HistoCounter.
-        int                 num_samples,                        ///< [in] Total number of samples to process in all channels, including non-active channels
-        cudaStream_t        stream              = 0,            ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
-        bool                stream_synchronous  = false)        ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  May cause significant slowdown.  Default is \p false.
-    {
-        return Dispatch<GRID_HISTO_SHARED_ATOMIC, BINS, CHANNELS, ACTIVE_CHANNELS>(
-            d_temp_storage, temp_storage_bytes, d_samples, d_histograms, num_samples, stream, stream_synchronous);
-    }
-
-
-    /**
-     * \brief Computes a device-wide histogram from multi-channel data.  Uses global-memory atomic read-modify-write operations to compute the histogram.  Input samples having lower diversity can cause performance to be degraded.
-     *
-     * Performance is not significantly impacted when computing histograms having large
-     * numbers of bins (e.g., thousands).
-     *
-     * The total number of samples across all channels (\p num_samples) must be a whole multiple of \p CHANNELS.
-     *
-     * \devicestorage
-     *
-     * \cdp
-     *
-     * \iterator
-     *
-     * Performance is often improved when referencing input samples through a texture-caching iterator, e.g., cub::TexIteratorRA or cub::TexTransformIteratorRA.
-     *
-     * \par
-     * The code snippet below illustrates the computation of three 256-bin histograms from
-     * interleaved quad-channel <tt>unsigned char</tt> samples (e.g., RGB histograms from RGBA samples).
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     * ...
-     *
-     * // Declare and initialize device pointers for input samples and
-     * // three 256-bin output histograms
-     * unsigned char *d_samples;
-     * unsigned int *d_histograms[3];
-     * int num_items = ...
-     * ...
-     *
-     * // Wrap d_samples device pointer in a random-access texture iterator
-     * cub::TexIteratorRA<unsigned int> d_samples_tex_itr;
-     * d_samples_tex_itr.BindTexture(d_samples, num_items * sizeof(unsigned char));
-     *
-     * // Determine temporary device storage requirements for histogram computation
-     * void *d_temp_storage = NULL;
-     * size_t temp_storage_bytes = 0;
-     * cub::DeviceHistogram::MultiChannelGlobalAtomic<256>(d_temp_storage, temp_storage_bytes, d_samples_tex_itr, d_histograms, num_items);
-     *
-     * // Allocate temporary storage for histogram computation
-     * cudaMalloc(&d_temp_storage, temp_storage_bytes);
-     *
-     * // Compute histograms
-     * cub::DeviceHistogram::MultiChannelGlobalAtomic<256>(d_temp_storage, temp_storage_bytes, d_samples_tex_itr, d_histograms, num_items);
-     *
-     * // Unbind texture iterator
-     * d_samples_tex_itr.UnbindTexture();
-     *
-     * \endcode
-     *
-     * \tparam BINS                 Number of histogram bins per channel
-     * \tparam CHANNELS             Number of channels interleaved in the input data (may be greater than the number of channels being actively histogrammed)
-     * \tparam ACTIVE_CHANNELS      <b>[inferred]</b> Number of channels actively being histogrammed
-     * \tparam InputIteratorRA      <b>[inferred]</b> Random-access iterator type for input (may be a simple pointer type)  Must have a value type that can be cast as an integer in the range [0..BINS-1]
-     * \tparam HistoCounter         <b>[inferred]</b> Integral type for counting sample occurrences per histogram bin
-     */
-    template <
-        int                 BINS,
-        int                 CHANNELS,
-        int                 ACTIVE_CHANNELS,
-        typename            InputIteratorRA,
-        typename            HistoCounter>
-    __host__ __device__ __forceinline__
-    static cudaError_t MultiChannelGlobalAtomic(
-        void                *d_temp_storage,                    ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
-        size_t              &temp_storage_bytes,                ///< [in,out] Size in bytes of \p d_temp_storage allocation.
-        InputIteratorRA     d_samples,                          ///< [in] Input samples. The samples from different channels are assumed to be interleaved (e.g., an array of 32b pixels where each pixel consists of four RGBA 8b samples).
-        HistoCounter        *d_histograms[ACTIVE_CHANNELS],     ///< [out] Array of channel histogram counter arrays, each having BINS counters of integral type \p HistoCounter.
-        int                 num_samples,                        ///< [in] Total number of samples to process in all channels, including non-active channels
-        cudaStream_t        stream              = 0,            ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
-        bool                stream_synchronous  = false)        ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  May cause significant slowdown.  Default is \p false.
-    {
-        return Dispatch<GRID_HISTO_GLOBAL_ATOMIC, BINS, CHANNELS, ACTIVE_CHANNELS>(
-            d_temp_storage, temp_storage_bytes, d_samples, d_histograms, num_samples, stream, stream_synchronous);
-    }
-
-    //@}  end member group
-
-};
-
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
-
-
diff --git a/lib/kokkos/TPL/cub/device/device_radix_sort.cuh b/lib/kokkos/TPL/cub/device/device_radix_sort.cuh
deleted file mode 100644
index 087d546bc8..0000000000
--- a/lib/kokkos/TPL/cub/device/device_radix_sort.cuh
+++ /dev/null
@@ -1,890 +0,0 @@
-
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- *
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- *
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * cub::DeviceRadixSort provides operations for computing a device-wide, parallel reduction across data items residing within global memory.
- */
-
-#pragma once
-
-#include <stdio.h>
-#include <iterator>
-
-#include "block/block_radix_sort_upsweep_tiles.cuh"
-#include "block/block_radix_sort_downsweep_tiles.cuh"
-#include "block/block_scan_tiles.cuh"
-#include "../grid/grid_even_share.cuh"
-#include "../util_debug.cuh"
-#include "../util_device.cuh"
-#include "../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-
-
-
-/******************************************************************************
- * Kernel entry points
- *****************************************************************************/
-
-/**
- * Upsweep pass kernel entry point (multi-block).  Computes privatized digit histograms, one per block.
- */
-template <
-    typename                BlockRadixSortUpsweepTilesPolicy, ///< Tuning policy for cub::BlockRadixSortUpsweepTiles abstraction
-    typename                Key,                            ///< Key type
-    typename                SizeT>                          ///< Integer type used for global array indexing
-__launch_bounds__ (int(BlockRadixSortUpsweepTilesPolicy::BLOCK_THREADS), 1)
-__global__ void RadixSortUpsweepKernel(
-    Key                     *d_keys,                        ///< [in] Input keys buffer
-    SizeT                   *d_spine,                       ///< [out] Privatized (per block) digit histograms (striped, i.e., 0s counts from each block, then 1s counts from each block, etc.)
-    SizeT                   num_items,                      ///< [in] Total number of input data items
-    int                     current_bit,                    ///< [in] Bit position of current radix digit
-    bool                    use_primary_bit_granularity,    ///< [in] Whether nor not to use the primary policy (or the embedded alternate policy for smaller bit granularity)
-    bool                    first_pass,                     ///< [in] Whether this is the first digit pass
-    GridEvenShare<SizeT>    even_share)                     ///< [in] Descriptor for how to map an even-share of tiles across thread blocks
-{
-
-    // Alternate policy for when fewer bits remain
-    typedef typename BlockRadixSortUpsweepTilesPolicy::AltPolicy AltPolicy;
-
-    // Parameterize two versions of BlockRadixSortUpsweepTiles type for the current configuration
-    typedef BlockRadixSortUpsweepTiles<BlockRadixSortUpsweepTilesPolicy, Key, SizeT>    BlockRadixSortUpsweepTilesT;          // Primary
-    typedef BlockRadixSortUpsweepTiles<AltPolicy, Key, SizeT>                           AltBlockRadixSortUpsweepTilesT;       // Alternate (smaller bit granularity)
-
-    // Shared memory storage
-    __shared__ union
-    {
-        typename BlockRadixSortUpsweepTilesT::TempStorage     pass_storage;
-        typename AltBlockRadixSortUpsweepTilesT::TempStorage  alt_pass_storage;
-    } temp_storage;
-
-    // Initialize even-share descriptor for this thread block
-    even_share.BlockInit();
-
-    // Process input tiles (each of the first RADIX_DIGITS threads will compute a count for that digit)
-    if (use_primary_bit_granularity)
-    {
-        // Primary granularity
-        SizeT bin_count;
-        BlockRadixSortUpsweepTilesT(temp_storage.pass_storage, d_keys, current_bit).ProcessTiles(
-            even_share.block_offset,
-            even_share.block_oob,
-            bin_count);
-
-        // Write out digit counts (striped)
-        if (threadIdx.x < BlockRadixSortUpsweepTilesT::RADIX_DIGITS)
-        {
-            d_spine[(gridDim.x * threadIdx.x) + blockIdx.x] = bin_count;
-        }
-    }
-    else
-    {
-        // Alternate granularity
-        // Process input tiles (each of the first RADIX_DIGITS threads will compute a count for that digit)
-        SizeT bin_count;
-        AltBlockRadixSortUpsweepTilesT(temp_storage.alt_pass_storage, d_keys, current_bit).ProcessTiles(
-            even_share.block_offset,
-            even_share.block_oob,
-            bin_count);
-
-        // Write out digit counts (striped)
-        if (threadIdx.x < AltBlockRadixSortUpsweepTilesT::RADIX_DIGITS)
-        {
-            d_spine[(gridDim.x * threadIdx.x) + blockIdx.x] = bin_count;
-        }
-    }
-}
-
-
-/**
- * Spine scan kernel entry point (single-block).  Computes an exclusive prefix sum over the privatized digit histograms
- */
-template <
-    typename    BlockScanTilesPolicy,   ///< Tuning policy for cub::BlockScanTiles abstraction
-    typename    SizeT>                  ///< Integer type used for global array indexing
-__launch_bounds__ (int(BlockScanTilesPolicy::BLOCK_THREADS), 1)
-__global__ void RadixSortScanKernel(
-    SizeT       *d_spine,               ///< [in,out] Privatized (per block) digit histograms (striped, i.e., 0s counts from each block, then 1s counts from each block, etc.)
-    int         num_counts)             ///< [in] Total number of bin-counts
-{
-    // Parameterize the BlockScanTiles type for the current configuration
-    typedef BlockScanTiles<BlockScanTilesPolicy, SizeT*, SizeT*, cub::Sum, SizeT, SizeT> BlockScanTilesT;
-
-    // Shared memory storage
-    __shared__ typename BlockScanTilesT::TempStorage temp_storage;
-
-    // Block scan instance
-    BlockScanTilesT block_scan(temp_storage, d_spine, d_spine, cub::Sum(), SizeT(0)) ;
-
-    // Process full input tiles
-    int block_offset = 0;
-    RunningBlockPrefixOp<SizeT> prefix_op;
-    prefix_op.running_total = 0;
-    while (block_offset < num_counts)
-    {
-        block_scan.ConsumeTile<true, false>(block_offset, prefix_op);
-        block_offset += BlockScanTilesT::TILE_ITEMS;
-    }
-}
-
-
-/**
- * Downsweep pass kernel entry point (multi-block).  Scatters keys (and values) into corresponding bins for the current digit place.
- */
-template <
-    typename                BlockRadixSortDownsweepTilesPolicy,   ///< Tuning policy for cub::BlockRadixSortUpsweepTiles abstraction
-    typename                Key,                                ///< Key type
-    typename                Value,                              ///< Value type
-    typename                SizeT>                              ///< Integer type used for global array indexing
-__launch_bounds__ (int(BlockRadixSortDownsweepTilesPolicy::BLOCK_THREADS))
-__global__ void RadixSortDownsweepKernel(
-    Key                     *d_keys_in,                     ///< [in] Input keys ping buffer
-    Key                     *d_keys_out,                    ///< [in] Output keys pong buffer
-    Value                   *d_values_in,                   ///< [in] Input values ping buffer
-    Value                   *d_values_out,                  ///< [in] Output values pong buffer
-    SizeT                   *d_spine,                       ///< [in] Scan of privatized (per block) digit histograms (striped, i.e., 0s counts from each block, then 1s counts from each block, etc.)
-    SizeT                   num_items,                      ///< [in] Total number of input data items
-    int                     current_bit,                    ///< [in] Bit position of current radix digit
-    bool                    use_primary_bit_granularity,    ///< [in] Whether nor not to use the primary policy (or the embedded alternate policy for smaller bit granularity)
-    bool                    first_pass,                     ///< [in] Whether this is the first digit pass
-    bool                    last_pass,                      ///< [in] Whether this is the last digit pass
-    GridEvenShare<SizeT>    even_share)                     ///< [in] Descriptor for how to map an even-share of tiles across thread blocks
-{
-
-    // Alternate policy for when fewer bits remain
-    typedef typename BlockRadixSortDownsweepTilesPolicy::AltPolicy AltPolicy;
-
-    // Parameterize two versions of BlockRadixSortDownsweepTiles type for the current configuration
-    typedef BlockRadixSortDownsweepTiles<BlockRadixSortDownsweepTilesPolicy, Key, Value, SizeT>     BlockRadixSortDownsweepTilesT;
-    typedef BlockRadixSortDownsweepTiles<AltPolicy, Key, Value, SizeT>                            AltBlockRadixSortDownsweepTilesT;
-
-    // Shared memory storage
-    __shared__ union
-    {
-        typename BlockRadixSortDownsweepTilesT::TempStorage       pass_storage;
-        typename AltBlockRadixSortDownsweepTilesT::TempStorage    alt_pass_storage;
-
-    } temp_storage;
-
-    // Initialize even-share descriptor for this thread block
-    even_share.BlockInit();
-
-    if (use_primary_bit_granularity)
-    {
-        // Process input tiles
-        BlockRadixSortDownsweepTilesT(temp_storage.pass_storage, num_items, d_spine, d_keys_in, d_keys_out, d_values_in, d_values_out, current_bit).ProcessTiles(
-            even_share.block_offset,
-            even_share.block_oob);
-    }
-    else
-    {
-        // Process input tiles
-        AltBlockRadixSortDownsweepTilesT(temp_storage.alt_pass_storage, num_items, d_spine, d_keys_in, d_keys_out, d_values_in, d_values_out, current_bit).ProcessTiles(
-            even_share.block_offset,
-            even_share.block_oob);
-    }
-}
-
-
-#endif // DOXYGEN_SHOULD_SKIP_THIS
-
-
-
-
-
-/******************************************************************************
- * DeviceRadixSort
- *****************************************************************************/
-
-/**
- * \brief DeviceRadixSort provides operations for computing a device-wide, parallel radix sort across data items residing within global memory. ![](sorting_logo.png)
- * \ingroup DeviceModule
- *
- * \par Overview
- * The [<em>radix sorting method</em>](http://en.wikipedia.org/wiki/Radix_sort) arranges
- * items into ascending order.  It relies upon a positional representation for
- * keys, i.e., each key is comprised of an ordered sequence of symbols (e.g., digits,
- * characters, etc.) specified from least-significant to most-significant.  For a
- * given input sequence of keys and a set of rules specifying a total ordering
- * of the symbolic alphabet, the radix sorting method produces a lexicographic
- * ordering of those keys.
- *
- * \par
- * DeviceRadixSort can sort all of the built-in C++ numeric primitive types, e.g.:
- * <tt>unsigned char</tt>, \p int, \p double, etc.  Although the direct radix sorting
- * method can only be applied to unsigned integral types, BlockRadixSort
- * is able to sort signed and floating-point types via simple bit-wise transformations
- * that ensure lexicographic key ordering.
- *
- * \par Usage Considerations
- * \cdp_class{DeviceRadixSort}
- *
- * \par Performance
- *
- * \image html lsd_sort_perf.png
- *
- */
-struct DeviceRadixSort
-{
-    #ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-
-    /******************************************************************************
-     * Constants and typedefs
-     ******************************************************************************/
-
-    /// Generic structure for encapsulating dispatch properties codified in block policy.
-    struct KernelDispachParams
-    {
-        int                     block_threads;
-        int                     items_per_thread;
-        cudaSharedMemConfig     smem_config;
-        int                     radix_bits;
-        int                     alt_radix_bits;
-        int                     subscription_factor;
-        int                     tile_size;
-
-        template <typename SortBlockPolicy>
-        __host__ __device__ __forceinline__
-        void InitUpsweepPolicy(int subscription_factor = 1)
-        {
-            block_threads               = SortBlockPolicy::BLOCK_THREADS;
-            items_per_thread            = SortBlockPolicy::ITEMS_PER_THREAD;
-            radix_bits                  = SortBlockPolicy::RADIX_BITS;
-            alt_radix_bits              = SortBlockPolicy::AltPolicy::RADIX_BITS;
-            smem_config                 = cudaSharedMemBankSizeFourByte;
-            this->subscription_factor   = subscription_factor;
-            tile_size                   = block_threads * items_per_thread;
-        }
-
-        template <typename ScanBlockPolicy>
-        __host__ __device__ __forceinline__
-        void InitScanPolicy()
-        {
-            block_threads               = ScanBlockPolicy::BLOCK_THREADS;
-            items_per_thread            = ScanBlockPolicy::ITEMS_PER_THREAD;
-            radix_bits                  = 0;
-            alt_radix_bits              = 0;
-            smem_config                 = cudaSharedMemBankSizeFourByte;
-            subscription_factor         = 0;
-            tile_size                   = block_threads * items_per_thread;
-        }
-
-        template <typename SortBlockPolicy>
-        __host__ __device__ __forceinline__
-        void InitDownsweepPolicy(int subscription_factor = 1)
-        {
-            block_threads               = SortBlockPolicy::BLOCK_THREADS;
-            items_per_thread            = SortBlockPolicy::ITEMS_PER_THREAD;
-            radix_bits                  = SortBlockPolicy::RADIX_BITS;
-            alt_radix_bits              = SortBlockPolicy::AltPolicy::RADIX_BITS;
-            smem_config                 = SortBlockPolicy::SMEM_CONFIG;
-            this->subscription_factor   = subscription_factor;
-            tile_size                   = block_threads * items_per_thread;
-        }
-    };
-
-
-
-    /******************************************************************************
-     * Tuning policies
-     ******************************************************************************/
-
-    /// Specializations of tuned policy types for different PTX architectures
-    template <typename Key, typename Value, typename SizeT, int ARCH>
-    struct TunedPolicies;
-
-    /// SM35 tune
-    template <typename Key, typename Value, typename SizeT>
-    struct TunedPolicies<Key, Value, SizeT, 350>
-    {
-        enum {
-            KEYS_ONLY       = (Equals<Value, NullType>::VALUE),
-            SCALE_FACTOR    = (CUB_MAX(sizeof(Key), sizeof(Value)) + 3) / 4,
-            RADIX_BITS      = 5,
-        };
-
-        // UpsweepPolicy
-        typedef BlockRadixSortUpsweepTilesPolicy <64,     CUB_MAX(1, 18 / SCALE_FACTOR), LOAD_LDG, RADIX_BITS> UpsweepPolicyKeys;
-        typedef BlockRadixSortUpsweepTilesPolicy <128,    CUB_MAX(1, 15 / SCALE_FACTOR), LOAD_LDG, RADIX_BITS> UpsweepPolicyPairs;
-        typedef typename If<KEYS_ONLY, UpsweepPolicyKeys, UpsweepPolicyPairs>::Type UpsweepPolicy;
-/*
-        // 4bit
-        typedef BlockRadixSortUpsweepTilesPolicy <128, 15, LOAD_LDG, RADIX_BITS> UpsweepPolicyKeys;
-        typedef BlockRadixSortUpsweepTilesPolicy <256, 13, LOAD_LDG, RADIX_BITS> UpsweepPolicyPairs;
-*/
-        // ScanPolicy
-        typedef BlockScanTilesPolicy <1024, 4, BLOCK_LOAD_VECTORIZE, false, LOAD_DEFAULT, BLOCK_STORE_VECTORIZE, false, BLOCK_SCAN_RAKING_MEMOIZE> ScanPolicy;
-
-        // DownsweepPolicy
-        typedef BlockRadixSortDownsweepTilesPolicy <64,   CUB_MAX(1, 18 / SCALE_FACTOR), BLOCK_LOAD_DIRECT, LOAD_LDG, false, true, BLOCK_SCAN_WARP_SCANS, RADIX_SORT_SCATTER_TWO_PHASE, cudaSharedMemBankSizeEightByte, RADIX_BITS> DownsweepPolicyKeys;
-        typedef BlockRadixSortDownsweepTilesPolicy <128,  CUB_MAX(1, 15 / SCALE_FACTOR), BLOCK_LOAD_DIRECT, LOAD_LDG, false, true, BLOCK_SCAN_WARP_SCANS, RADIX_SORT_SCATTER_TWO_PHASE, cudaSharedMemBankSizeEightByte, RADIX_BITS> DownsweepPolicyPairs;
-        typedef typename If<KEYS_ONLY, DownsweepPolicyKeys, DownsweepPolicyPairs>::Type DownsweepPolicy;
-
-/*
-        // 4bit
-        typedef BlockRadixSortDownsweepTilesPolicy <128, 15, BLOCK_LOAD_DIRECT, LOAD_LDG, false, true, BLOCK_SCAN_WARP_SCANS, RADIX_SORT_SCATTER_TWO_PHASE, cudaSharedMemBankSizeEightByte, RADIX_BITS> DownsweepPolicyKeys;
-        typedef BlockRadixSortDownsweepTilesPolicy <256, 13, BLOCK_LOAD_DIRECT, LOAD_LDG, false, true, BLOCK_SCAN_WARP_SCANS, RADIX_SORT_SCATTER_TWO_PHASE, cudaSharedMemBankSizeEightByte, RADIX_BITS> DownsweepPolicyPairs;
-*/
-        enum { SUBSCRIPTION_FACTOR = 7 };
-    };
-
-
-    /// SM20 tune
-    template <typename Key, typename Value, typename SizeT>
-    struct TunedPolicies<Key, Value, SizeT, 200>
-    {
-        enum {
-            KEYS_ONLY       = (Equals<Value, NullType>::VALUE),
-            SCALE_FACTOR    = (CUB_MAX(sizeof(Key), sizeof(Value)) + 3) / 4,
-            RADIX_BITS      = 5,
-        };
-
-        // UpsweepPolicy
-        typedef BlockRadixSortUpsweepTilesPolicy <64, CUB_MAX(1, 18 / SCALE_FACTOR), LOAD_DEFAULT, RADIX_BITS> UpsweepPolicyKeys;
-        typedef BlockRadixSortUpsweepTilesPolicy <128, CUB_MAX(1, 13 / SCALE_FACTOR), LOAD_DEFAULT, RADIX_BITS> UpsweepPolicyPairs;
-        typedef typename If<KEYS_ONLY, UpsweepPolicyKeys, UpsweepPolicyPairs>::Type UpsweepPolicy;
-
-        // ScanPolicy
-        typedef BlockScanTilesPolicy <512, 4, BLOCK_LOAD_VECTORIZE, false, LOAD_DEFAULT, BLOCK_STORE_VECTORIZE, false, BLOCK_SCAN_RAKING_MEMOIZE> ScanPolicy;
-
-        // DownsweepPolicy
-        typedef BlockRadixSortDownsweepTilesPolicy <64, CUB_MAX(1, 18 / SCALE_FACTOR), BLOCK_LOAD_WARP_TRANSPOSE, LOAD_DEFAULT, false, false, BLOCK_SCAN_WARP_SCANS, RADIX_SORT_SCATTER_TWO_PHASE, cudaSharedMemBankSizeFourByte, RADIX_BITS> DownsweepPolicyKeys;
-        typedef BlockRadixSortDownsweepTilesPolicy <128, CUB_MAX(1, 13 / SCALE_FACTOR), BLOCK_LOAD_WARP_TRANSPOSE, LOAD_DEFAULT, false, false, BLOCK_SCAN_WARP_SCANS, RADIX_SORT_SCATTER_TWO_PHASE, cudaSharedMemBankSizeFourByte, RADIX_BITS> DownsweepPolicyPairs;
-        typedef typename If<KEYS_ONLY, DownsweepPolicyKeys, DownsweepPolicyPairs>::Type DownsweepPolicy;
-
-        enum { SUBSCRIPTION_FACTOR = 3 };
-    };
-
-
-    /// SM10 tune
-    template <typename Key, typename Value, typename SizeT>
-    struct TunedPolicies<Key, Value, SizeT, 100>
-    {
-        enum {
-            RADIX_BITS = 4,
-        };
-
-        // UpsweepPolicy
-        typedef BlockRadixSortUpsweepTilesPolicy <64, 9, LOAD_DEFAULT, RADIX_BITS> UpsweepPolicy;
-
-        // ScanPolicy
-        typedef BlockScanTilesPolicy <256, 4, BLOCK_LOAD_VECTORIZE, false, LOAD_DEFAULT, BLOCK_STORE_VECTORIZE, false, BLOCK_SCAN_RAKING_MEMOIZE> ScanPolicy;
-
-        // DownsweepPolicy
-        typedef BlockRadixSortDownsweepTilesPolicy <64, 9, BLOCK_LOAD_WARP_TRANSPOSE, LOAD_DEFAULT, false, false, BLOCK_SCAN_WARP_SCANS, RADIX_SORT_SCATTER_TWO_PHASE, cudaSharedMemBankSizeFourByte, RADIX_BITS> DownsweepPolicy;
-
-        enum { SUBSCRIPTION_FACTOR = 3 };
-    };
-
-
-
-    /******************************************************************************
-     * Default policy initializer
-     ******************************************************************************/
-
-    /// Tuning policy for the PTX architecture that DeviceRadixSort operations will get dispatched to
-    template <typename Key, typename Value, typename SizeT>
-    struct PtxDefaultPolicies
-    {
-
-        static const int PTX_TUNE_ARCH =   (CUB_PTX_ARCH >= 350) ?
-                                                350 :
-                                                (CUB_PTX_ARCH >= 200) ?
-                                                    200 :
-                                                    100;
-
-        // Tuned policy set for the current PTX compiler pass
-        typedef TunedPolicies<Key, Value, SizeT, PTX_TUNE_ARCH> PtxTunedPolicies;
-
-        // UpsweepPolicy that opaquely derives from the specialization corresponding to the current PTX compiler pass
-        struct UpsweepPolicy : PtxTunedPolicies::UpsweepPolicy {};
-
-        // ScanPolicy that opaquely derives from the specialization corresponding to the current PTX compiler pass
-        struct ScanPolicy : PtxTunedPolicies::ScanPolicy {};
-
-        // DownsweepPolicy that opaquely derives from the specialization corresponding to the current PTX compiler pass
-        struct DownsweepPolicy : PtxTunedPolicies::DownsweepPolicy {};
-
-        // Subscription factor for the current PTX compiler pass
-        enum { SUBSCRIPTION_FACTOR = PtxTunedPolicies::SUBSCRIPTION_FACTOR };
-
-
-        /**
-         * Initialize dispatch params with the policies corresponding to the PTX assembly we will use
-         */
-        static void InitDispatchParams(
-            int                    ptx_version,
-            KernelDispachParams    &upsweep_dispatch_params,
-            KernelDispachParams    &scan_dispatch_params,
-            KernelDispachParams    &downsweep_dispatch_params)
-        {
-            if (ptx_version >= 350)
-            {
-                typedef TunedPolicies<Key, Value, SizeT, 350> TunedPolicies;
-                upsweep_dispatch_params.InitUpsweepPolicy<typename TunedPolicies::UpsweepPolicy>(TunedPolicies::SUBSCRIPTION_FACTOR);
-                scan_dispatch_params.InitScanPolicy<typename TunedPolicies::ScanPolicy>();
-                downsweep_dispatch_params.InitDownsweepPolicy<typename TunedPolicies::DownsweepPolicy>(TunedPolicies::SUBSCRIPTION_FACTOR);
-            }
-            else if (ptx_version >= 200)
-            {
-                typedef TunedPolicies<Key, Value, SizeT, 200> TunedPolicies;
-                upsweep_dispatch_params.InitUpsweepPolicy<typename TunedPolicies::UpsweepPolicy>(TunedPolicies::SUBSCRIPTION_FACTOR);
-                scan_dispatch_params.InitScanPolicy<typename TunedPolicies::ScanPolicy>();
-                downsweep_dispatch_params.InitDownsweepPolicy<typename TunedPolicies::DownsweepPolicy>(TunedPolicies::SUBSCRIPTION_FACTOR);
-            }
-            else
-            {
-                typedef TunedPolicies<Key, Value, SizeT, 100> TunedPolicies;
-                upsweep_dispatch_params.InitUpsweepPolicy<typename TunedPolicies::UpsweepPolicy>(TunedPolicies::SUBSCRIPTION_FACTOR);
-                scan_dispatch_params.InitScanPolicy<typename TunedPolicies::ScanPolicy>();
-                downsweep_dispatch_params.InitDownsweepPolicy<typename TunedPolicies::DownsweepPolicy>(TunedPolicies::SUBSCRIPTION_FACTOR);
-            }
-        }
-    };
-
-
-
-    /******************************************************************************
-     * Utility methods
-     ******************************************************************************/
-
-    /**
-     * Internal dispatch routine for computing a device-wide reduction using a two-stages of kernel invocations.
-     */
-    template <
-        typename            UpsweepKernelPtr,                       ///< Function type of cub::RadixSortUpsweepKernel
-        typename            SpineKernelPtr,                         ///< Function type of cub::SpineScanKernel
-        typename            DownsweepKernelPtr,                     ///< Function type of cub::RadixSortUpsweepKernel
-        typename            Key,                                    ///< Key type
-        typename            Value,                                  ///< Value type
-        typename            SizeT>                                  ///< Integer type used for global array indexing
-    __host__ __device__ __forceinline__
-    static cudaError_t Dispatch(
-        void                *d_temp_storage,                        ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
-        size_t              &temp_storage_bytes,                    ///< [in,out] Size in bytes of \p d_temp_storage allocation.
-        UpsweepKernelPtr    upsweep_kernel,                         ///< [in] Kernel function pointer to parameterization of cub::RadixSortUpsweepKernel
-        SpineKernelPtr      scan_kernel,                            ///< [in] Kernel function pointer to parameterization of cub::SpineScanKernel
-        DownsweepKernelPtr  downsweep_kernel,                       ///< [in] Kernel function pointer to parameterization of cub::RadixSortUpsweepKernel
-        KernelDispachParams &upsweep_dispatch_params,               ///< [in] Dispatch parameters that match the policy that \p upsweep_kernel was compiled for
-        KernelDispachParams &scan_dispatch_params,                  ///< [in] Dispatch parameters that match the policy that \p scan_kernel was compiled for
-        KernelDispachParams &downsweep_dispatch_params,             ///< [in] Dispatch parameters that match the policy that \p downsweep_kernel was compiled for
-        DoubleBuffer<Key>   &d_keys,                                ///< [in,out] Double-buffer whose current buffer contains the unsorted input keys and, upon return, is updated to point to the sorted output keys
-        DoubleBuffer<Value> &d_values,                              ///< [in,out] Double-buffer whose current buffer contains the unsorted input values and, upon return, is updated to point to the sorted output values
-        SizeT               num_items,                              ///< [in] Number of items to reduce
-        int                 begin_bit           = 0,                ///< [in] <b>[optional]</b> The beginning (least-significant) bit index needed for key comparison
-        int                 end_bit             = sizeof(Key) * 8,  ///< [in] <b>[optional]</b> The past-the-end (most-significant) bit index needed for key comparison
-        cudaStream_t        stream              = 0,                ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
-        bool                stream_synchronous  = false)            ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  Default is \p false.
-    {
-#ifndef CUB_RUNTIME_ENABLED
-
-        // Kernel launch not supported from this device
-        return CubDebug(cudaErrorNotSupported );
-
-#else
-
-        cudaError error = cudaSuccess;
-        do
-        {
-            // Get device ordinal
-            int device_ordinal;
-            if (CubDebug(error = cudaGetDevice(&device_ordinal))) break;
-
-            // Get SM count
-            int sm_count;
-            if (CubDebug(error = cudaDeviceGetAttribute (&sm_count, cudaDevAttrMultiProcessorCount, device_ordinal))) break;
-
-            // Get a rough estimate of downsweep_kernel SM occupancy based upon the maximum SM occupancy of the targeted PTX architecture
-            int downsweep_sm_occupancy = CUB_MIN(
-                ArchProps<CUB_PTX_ARCH>::MAX_SM_THREADBLOCKS,
-                ArchProps<CUB_PTX_ARCH>::MAX_SM_THREADS / downsweep_dispatch_params.block_threads);
-            int upsweep_sm_occupancy = downsweep_sm_occupancy;
-
-#ifndef __CUDA_ARCH__
-            // We're on the host, so come up with more accurate estimates of SM occupancy from actual device properties
-            Device device_props;
-            if (CubDebug(error = device_props.Init(device_ordinal))) break;
-
-            if (CubDebug(error = device_props.MaxSmOccupancy(
-                downsweep_sm_occupancy,
-                downsweep_kernel,
-                downsweep_dispatch_params.block_threads))) break;
-
-            if (CubDebug(error = device_props.MaxSmOccupancy(
-                upsweep_sm_occupancy,
-                upsweep_kernel,
-                upsweep_dispatch_params.block_threads))) break;
-#endif
-            // Get device occupancies
-            int downsweep_occupancy = downsweep_sm_occupancy * sm_count;
-
-            // Get even-share work distribution descriptor
-            GridEvenShare<SizeT> even_share;
-            int max_downsweep_grid_size = downsweep_occupancy * downsweep_dispatch_params.subscription_factor;
-            int downsweep_grid_size;
-            even_share.GridInit(num_items, max_downsweep_grid_size, downsweep_dispatch_params.tile_size);
-            downsweep_grid_size = even_share.grid_size;
-
-            // Get number of spine elements (round up to nearest spine scan kernel tile size)
-            int bins            = 1 << downsweep_dispatch_params.radix_bits;
-            int spine_size      = downsweep_grid_size * bins;
-            int spine_tiles     = (spine_size + scan_dispatch_params.tile_size - 1) / scan_dispatch_params.tile_size;
-            spine_size          = spine_tiles * scan_dispatch_params.tile_size;
-
-            int alt_bins            = 1 << downsweep_dispatch_params.alt_radix_bits;
-            int alt_spine_size      = downsweep_grid_size * alt_bins;
-            int alt_spine_tiles     = (alt_spine_size + scan_dispatch_params.tile_size - 1) / scan_dispatch_params.tile_size;
-            alt_spine_size          = alt_spine_tiles * scan_dispatch_params.tile_size;
-
-            // Temporary storage allocation requirements
-            void* allocations[1];
-            size_t allocation_sizes[1] =
-            {
-                spine_size * sizeof(SizeT),    // bytes needed for privatized block digit histograms
-            };
-
-            // Alias temporaries (or set the necessary size of the storage allocation)
-            if (CubDebug(error = AliasTemporaries(d_temp_storage, temp_storage_bytes, allocations, allocation_sizes))) break;
-
-            // Return if the caller is simply requesting the size of the storage allocation
-            if (d_temp_storage == NULL)
-                return cudaSuccess;
-
-            // Privatized per-block digit histograms
-            SizeT *d_spine = (SizeT*) allocations[0];
-
-#ifndef __CUDA_ARCH__
-            // Get current smem bank configuration
-            cudaSharedMemConfig original_smem_config;
-            if (CubDebug(error = cudaDeviceGetSharedMemConfig(&original_smem_config))) break;
-            cudaSharedMemConfig current_smem_config = original_smem_config;
-#endif
-            // Iterate over digit places
-            int current_bit = begin_bit;
-            while (current_bit < end_bit)
-            {
-                // Use primary bit granularity if bits remaining is a whole multiple of bit primary granularity
-                int bits_remaining = end_bit - current_bit;
-                bool use_primary_bit_granularity = (bits_remaining % downsweep_dispatch_params.radix_bits == 0);
-                int radix_bits = (use_primary_bit_granularity) ?
-                    downsweep_dispatch_params.radix_bits :
-                    downsweep_dispatch_params.alt_radix_bits;
-
-#ifndef __CUDA_ARCH__
-                // Update smem config if necessary
-                if (current_smem_config != upsweep_dispatch_params.smem_config)
-                {
-                    if (CubDebug(error = cudaDeviceSetSharedMemConfig(upsweep_dispatch_params.smem_config))) break;
-                    current_smem_config = upsweep_dispatch_params.smem_config;
-                }
-#endif
-
-                // Log upsweep_kernel configuration
-                if (stream_synchronous)
-                    CubLog("Invoking upsweep_kernel<<<%d, %d, 0, %lld>>>(), %d smem config, %d items per thread, %d SM occupancy, selector %d, current bit %d, bit_grain %d\n",
-                    downsweep_grid_size, upsweep_dispatch_params.block_threads, (long long) stream, upsweep_dispatch_params.smem_config, upsweep_dispatch_params.items_per_thread, upsweep_sm_occupancy, d_keys.selector, current_bit, radix_bits);
-
-                // Invoke upsweep_kernel with same grid size as downsweep_kernel
-                upsweep_kernel<<<downsweep_grid_size, upsweep_dispatch_params.block_threads, 0, stream>>>(
-                    d_keys.d_buffers[d_keys.selector],
-                    d_spine,
-                    num_items,
-                    current_bit,
-                    use_primary_bit_granularity,
-                    (current_bit == begin_bit),
-                    even_share);
-
-                // Sync the stream if specified
-                if (stream_synchronous && (CubDebug(error = SyncStream(stream)))) break;
-
-                // Log scan_kernel configuration
-                if (stream_synchronous) CubLog("Invoking scan_kernel<<<%d, %d, 0, %lld>>>(), %d items per thread\n",
-                    1, scan_dispatch_params.block_threads, (long long) stream, scan_dispatch_params.items_per_thread);
-
-                // Invoke scan_kernel
-                scan_kernel<<<1, scan_dispatch_params.block_threads, 0, stream>>>(
-                    d_spine,
-                    (use_primary_bit_granularity) ? spine_size : alt_spine_size);
-
-                // Sync the stream if specified
-                if (stream_synchronous && (CubDebug(error = SyncStream(stream)))) break;
-
-#ifndef __CUDA_ARCH__
-                // Update smem config if necessary
-                if (current_smem_config != downsweep_dispatch_params.smem_config)
-                {
-                    if (CubDebug(error = cudaDeviceSetSharedMemConfig(downsweep_dispatch_params.smem_config))) break;
-                    current_smem_config = downsweep_dispatch_params.smem_config;
-                }
-#endif
-
-                // Log downsweep_kernel configuration
-                if (stream_synchronous) CubLog("Invoking downsweep_kernel<<<%d, %d, 0, %lld>>>(), %d smem config, %d items per thread, %d SM occupancy\n",
-                    downsweep_grid_size, downsweep_dispatch_params.block_threads, (long long) stream, downsweep_dispatch_params.smem_config, downsweep_dispatch_params.items_per_thread, downsweep_sm_occupancy);
-
-                // Invoke downsweep_kernel
-                downsweep_kernel<<<downsweep_grid_size, downsweep_dispatch_params.block_threads, 0, stream>>>(
-                    d_keys.d_buffers[d_keys.selector],
-                    d_keys.d_buffers[d_keys.selector ^ 1],
-                    d_values.d_buffers[d_values.selector],
-                    d_values.d_buffers[d_values.selector ^ 1],
-                    d_spine,
-                    num_items,
-                    current_bit,
-                    use_primary_bit_granularity,
-                    (current_bit == begin_bit),
-                    (current_bit + downsweep_dispatch_params.radix_bits >= end_bit),
-                    even_share);
-
-                // Sync the stream if specified
-                if (stream_synchronous && (CubDebug(error = SyncStream(stream)))) break;
-
-                // Invert selectors
-                d_keys.selector ^= 1;
-                d_values.selector ^= 1;
-
-                // Update current bit position
-                current_bit += radix_bits;
-            }
-
-#ifndef __CUDA_ARCH__
-            // Reset smem config if necessary
-            if (current_smem_config != original_smem_config)
-            {
-                if (CubDebug(error = cudaDeviceSetSharedMemConfig(original_smem_config))) break;
-            }
-#endif
-
-        }
-        while (0);
-
-        return error;
-
-#endif // CUB_RUNTIME_ENABLED
-    }
-
-
-
-    #endif // DOXYGEN_SHOULD_SKIP_THIS
-
-    /******************************************************************************
-     * Interface
-     ******************************************************************************/
-
-
-    /**
-     * \brief Sorts key-value pairs.
-     *
-     * \par
-     * The sorting operation requires a pair of key buffers and a pair of value
-     * buffers.  Each pair is wrapped in a DoubleBuffer structure whose member
-     * DoubleBuffer::Current() references the active buffer.  The currently-active
-     * buffer may be changed by the sorting operation.
-     *
-     * \devicestorage
-     *
-     * \cdp
-     *
-     * \par
-     * The code snippet below illustrates the sorting of a device vector of \p int keys
-     * with associated vector of \p int values.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     * ...
-     *
-     * // Create a set of DoubleBuffers to wrap pairs of device pointers for
-     * // sorting data (keys, values, and equivalently-sized alternate buffers)
-     * int num_items = ...
-     * cub::DoubleBuffer<int> d_keys(d_key_buf, d_key_alt_buf);
-     * cub::DoubleBuffer<int> d_values(d_value_buf, d_value_alt_buf);
-     *
-     * // Determine temporary device storage requirements for sorting operation
-     * void *d_temp_storage = NULL;
-     * size_t temp_storage_bytes = 0;
-     * cub::DeviceRadixSort::SortKeys(d_temp_storage, temp_storage_bytes, d_keys, num_items);
-     *
-     * // Allocate temporary storage for sorting operation
-     * cudaMalloc(&d_temp_storage, temp_storage_bytes);
-     *
-     * // Run sorting operation
-     * cub::DeviceRadixSort::SortKeys(d_temp_storage, temp_storage_bytes, d_keys, num_items);
-     *
-     * // Sorted keys and values are referenced by d_keys.Current() and d_values.Current()
-     *
-     * \endcode
-     *
-     * \tparam Key      <b>[inferred]</b> Key type
-     * \tparam Value    <b>[inferred]</b> Value type
-     */
-    template <
-        typename            Key,
-        typename            Value>
-    __host__ __device__ __forceinline__
-    static cudaError_t SortPairs(
-        void                *d_temp_storage,                        ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
-        size_t              &temp_storage_bytes,                    ///< [in,out] Size in bytes of \p d_temp_storage allocation.
-        DoubleBuffer<Key>   &d_keys,                                ///< [in,out] Double-buffer of keys whose current buffer contains the unsorted input keys and, upon return, is updated to point to the sorted output keys
-        DoubleBuffer<Value> &d_values,                              ///< [in,out] Double-buffer of values whose current buffer contains the unsorted input values and, upon return, is updated to point to the sorted output values
-        int                 num_items,                              ///< [in] Number of items to reduce
-        int                 begin_bit           = 0,                ///< [in] <b>[optional]</b> The first (least-significant) bit index needed for key comparison
-        int                 end_bit             = sizeof(Key) * 8,  ///< [in] <b>[optional]</b> The past-the-end (most-significant) bit index needed for key comparison
-        cudaStream_t        stream              = 0,                ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
-        bool                stream_synchronous  = false)            ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  Default is \p false.
-    {
-        // Type used for array indexing
-        typedef int SizeT;
-
-        // Tuning polices
-        typedef PtxDefaultPolicies<Key, Value, SizeT>           PtxDefaultPolicies; // Wrapper of default kernel policies
-        typedef typename PtxDefaultPolicies::UpsweepPolicy      UpsweepPolicy;      // Upsweep kernel policy
-        typedef typename PtxDefaultPolicies::ScanPolicy         ScanPolicy;         // Scan kernel policy
-        typedef typename PtxDefaultPolicies::DownsweepPolicy    DownsweepPolicy;    // Downsweep kernel policy
-
-        cudaError error = cudaSuccess;
-        do
-        {
-            // Declare dispatch parameters
-            KernelDispachParams upsweep_dispatch_params;
-            KernelDispachParams scan_dispatch_params;
-            KernelDispachParams downsweep_dispatch_params;
-
-#ifdef __CUDA_ARCH__
-            // We're on the device, so initialize the dispatch parameters with the PtxDefaultPolicies directly
-            upsweep_dispatch_params.InitUpsweepPolicy<UpsweepPolicy>(PtxDefaultPolicies::SUBSCRIPTION_FACTOR);
-            scan_dispatch_params.InitScanPolicy<ScanPolicy>();
-            downsweep_dispatch_params.InitDownsweepPolicy<DownsweepPolicy>(PtxDefaultPolicies::SUBSCRIPTION_FACTOR);
-#else
-            // We're on the host, so lookup and initialize the dispatch parameters with the policies that match the device's PTX version
-            int ptx_version;
-            if (CubDebug(error = PtxVersion(ptx_version))) break;
-            PtxDefaultPolicies::InitDispatchParams(
-                ptx_version,
-                upsweep_dispatch_params,
-                scan_dispatch_params,
-                downsweep_dispatch_params);
-#endif
-            // Dispatch
-            if (CubDebug(error = Dispatch(
-                d_temp_storage,
-                temp_storage_bytes,
-                RadixSortUpsweepKernel<UpsweepPolicy, Key, SizeT>,
-                RadixSortScanKernel<ScanPolicy, SizeT>,
-                RadixSortDownsweepKernel<DownsweepPolicy, Key, Value, SizeT>,
-                upsweep_dispatch_params,
-                scan_dispatch_params,
-                downsweep_dispatch_params,
-                d_keys,
-                d_values,
-                num_items,
-                begin_bit,
-                end_bit,
-                stream,
-                stream_synchronous))) break;
-        }
-        while (0);
-
-        return error;
-    }
-
-
-    /**
-     * \brief Sorts keys
-     *
-     * \par
-     * The sorting operation requires a pair of key buffers.  The pair is
-     * wrapped in a DoubleBuffer structure whose member DoubleBuffer::Current()
-     * references the active buffer.  The currently-active buffer may be changed
-     * by the sorting operation.
-     *
-     * \devicestorage
-     *
-     * \cdp
-     *
-     * \par
-     * The code snippet below illustrates the sorting of a device vector of \p int keys.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     * ...
-     *
-     * // Create a set of DoubleBuffers to wrap pairs of device pointers for
-     * // sorting data (keys and equivalently-sized alternate buffer)
-     * int num_items = ...
-     * cub::DoubleBuffer<int> d_keys(d_key_buf, d_key_alt_buf);
-     *
-     * // Determine temporary device storage requirements for sorting operation
-     * void *d_temp_storage = NULL;
-     * size_t temp_storage_bytes = 0;
-     * cub::DeviceRadixSort::SortKeys(d_temp_storage, temp_storage_bytes, d_keys, num_items);
-     *
-     * // Allocate temporary storage for sorting operation
-     * cudaMalloc(&d_temp_storage, temp_storage_bytes);
-     *
-     * // Run sorting operation
-     * cub::DeviceRadixSort::SortKeys(d_temp_storage, temp_storage_bytes, d_keys, num_items);
-     *
-     * // Sorted keys are referenced by d_keys.Current()
-     *
-     * \endcode
-     *
-     * \tparam Key      <b>[inferred]</b> Key type
-     */
-    template <typename Key>
-    __host__ __device__ __forceinline__
-    static cudaError_t SortKeys(
-        void                *d_temp_storage,                        ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
-        size_t              &temp_storage_bytes,                    ///< [in,out] Size in bytes of \p d_temp_storage allocation.
-        DoubleBuffer<Key>   &d_keys,                                ///< [in,out] Double-buffer of keys whose current buffer contains the unsorted input keys and, upon return, is updated to point to the sorted output keys
-        int                 num_items,                              ///< [in] Number of items to reduce
-        int                 begin_bit           = 0,                ///< [in] <b>[optional]</b> The first (least-significant) bit index needed for key comparison
-        int                 end_bit             = sizeof(Key) * 8,  ///< [in] <b>[optional]</b> The past-the-end (most-significant) bit index needed for key comparison
-        cudaStream_t        stream              = 0,                ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
-        bool                stream_synchronous  = false)            ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  Default is \p false.
-    {
-        DoubleBuffer<NullType> d_values;
-        return SortPairs(d_temp_storage, temp_storage_bytes, d_keys, d_values, num_items, begin_bit, end_bit, stream, stream_synchronous);
-    }
-
-};
-
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
-
-
diff --git a/lib/kokkos/TPL/cub/device/device_reduce.cuh b/lib/kokkos/TPL/cub/device/device_reduce.cuh
deleted file mode 100644
index 069af8c1fb..0000000000
--- a/lib/kokkos/TPL/cub/device/device_reduce.cuh
+++ /dev/null
@@ -1,775 +0,0 @@
-
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- *
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- *
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * cub::DeviceReduce provides operations for computing a device-wide, parallel reduction across data items residing within global memory.
- */
-
-#pragma once
-
-#include <stdio.h>
-#include <iterator>
-
-#include "block/block_reduce_tiles.cuh"
-#include "../thread/thread_operators.cuh"
-#include "../grid/grid_even_share.cuh"
-#include "../grid/grid_queue.cuh"
-#include "../util_debug.cuh"
-#include "../util_device.cuh"
-#include "../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-
-
-
-
-
-/******************************************************************************
- * Kernel entry points
- *****************************************************************************/
-
-/**
- * Reduction pass kernel entry point (multi-block).  Computes privatized reductions, one per thread block.
- */
-template <
-    typename                BlockReduceTilesPolicy, ///< Tuning policy for cub::BlockReduceTiles abstraction
-    typename                InputIteratorRA,        ///< Random-access iterator type for input (may be a simple pointer type)
-    typename                OutputIteratorRA,       ///< Random-access iterator type for output (may be a simple pointer type)
-    typename                SizeT,                  ///< Integer type used for global array indexing
-    typename                ReductionOp>            ///< Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-__launch_bounds__ (int(BlockReduceTilesPolicy::BLOCK_THREADS), 1)
-__global__ void ReducePrivatizedKernel(
-    InputIteratorRA         d_in,                   ///< [in] Input data to reduce
-    OutputIteratorRA        d_out,                  ///< [out] Output location for result
-    SizeT                   num_items,              ///< [in] Total number of input data items
-    GridEvenShare<SizeT>    even_share,             ///< [in] Descriptor for how to map an even-share of tiles across thread blocks
-    GridQueue<SizeT>        queue,                  ///< [in] Descriptor for performing dynamic mapping of tile data to thread blocks
-    ReductionOp             reduction_op)           ///< [in] Binary reduction operator
-{
-    // Data type
-    typedef typename std::iterator_traits<InputIteratorRA>::value_type T;
-
-    // Thread block type for reducing input tiles
-    typedef BlockReduceTiles<BlockReduceTilesPolicy, InputIteratorRA, SizeT, ReductionOp> BlockReduceTilesT;
-
-    // Block-wide aggregate
-    T block_aggregate;
-
-    // Shared memory storage
-    __shared__ typename BlockReduceTilesT::TempStorage temp_storage;
-
-    // Consume input tiles
-    BlockReduceTilesT(temp_storage, d_in, reduction_op).ConsumeTiles(
-        num_items,
-        even_share,
-        queue,
-        block_aggregate,
-        Int2Type<BlockReduceTilesPolicy::GRID_MAPPING>());
-
-    // Output result
-    if (threadIdx.x == 0)
-    {
-        d_out[blockIdx.x] = block_aggregate;
-    }
-}
-
-
-/**
- * Reduction pass kernel entry point (single-block).  Aggregates privatized threadblock reductions from a previous multi-block reduction pass.
- */
-template <
-    typename                BlockReduceTilesPolicy,  ///< Tuning policy for cub::BlockReduceTiles abstraction
-    typename                InputIteratorRA,        ///< Random-access iterator type for input (may be a simple pointer type)
-    typename                OutputIteratorRA,       ///< Random-access iterator type for output (may be a simple pointer type)
-    typename                SizeT,                  ///< Integer type used for global array indexing
-    typename                ReductionOp>            ///< Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-__launch_bounds__ (int(BlockReduceTilesPolicy::BLOCK_THREADS), 1)
-__global__ void ReduceSingleKernel(
-    InputIteratorRA         d_in,                   ///< [in] Input data to reduce
-    OutputIteratorRA        d_out,                  ///< [out] Output location for result
-    SizeT                   num_items,              ///< [in] Total number of input data items
-    ReductionOp             reduction_op)           ///< [in] Binary reduction operator
-{
-    // Data type
-    typedef typename std::iterator_traits<InputIteratorRA>::value_type T;
-
-    // Thread block type for reducing input tiles
-    typedef BlockReduceTiles<BlockReduceTilesPolicy, InputIteratorRA, SizeT, ReductionOp> BlockReduceTilesT;
-
-    // Block-wide aggregate
-    T block_aggregate;
-
-    // Shared memory storage
-    __shared__ typename BlockReduceTilesT::TempStorage temp_storage;
-
-    // Consume input tiles
-    BlockReduceTilesT(temp_storage, d_in, reduction_op).ConsumeTiles(
-        SizeT(0),
-        SizeT(num_items),
-        block_aggregate);
-
-    // Output result
-    if (threadIdx.x == 0)
-    {
-        d_out[blockIdx.x] = block_aggregate;
-    }
-}
-
-#endif // DOXYGEN_SHOULD_SKIP_THIS
-
-
-/******************************************************************************
- * DeviceReduce
- *****************************************************************************/
-
-/**
- * \brief DeviceReduce provides operations for computing a device-wide, parallel reduction across data items residing within global memory. ![](reduce_logo.png)
- * \ingroup DeviceModule
- *
- * \par Overview
- * A <a href="http://en.wikipedia.org/wiki/Reduce_(higher-order_function)"><em>reduction</em></a> (or <em>fold</em>)
- * uses a binary combining operator to compute a single aggregate from a list of input elements.
- *
- * \par Usage Considerations
- * \cdp_class{DeviceReduce}
- *
- * \par Performance
- *
- * \image html reduction_perf.png
- *
- */
-struct DeviceReduce
-{
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-
-    /******************************************************************************
-     * Constants and typedefs
-     ******************************************************************************/
-
-    /// Generic structure for encapsulating dispatch properties codified in block policy.
-    struct KernelDispachParams
-    {
-        int                     block_threads;
-        int                     items_per_thread;
-        int                     vector_load_length;
-        BlockReduceAlgorithm    block_algorithm;
-        PtxLoadModifier         load_modifier;
-        GridMappingStrategy     grid_mapping;
-        int                     subscription_factor;
-        int                     tile_size;
-
-        template <typename BlockPolicy>
-        __host__ __device__ __forceinline__
-        void Init(int subscription_factor = 1)
-        {
-            block_threads               = BlockPolicy::BLOCK_THREADS;
-            items_per_thread            = BlockPolicy::ITEMS_PER_THREAD;
-            vector_load_length          = BlockPolicy::VECTOR_LOAD_LENGTH;
-            block_algorithm             = BlockPolicy::BLOCK_ALGORITHM;
-            load_modifier               = BlockPolicy::LOAD_MODIFIER;
-            grid_mapping                = BlockPolicy::GRID_MAPPING;
-            this->subscription_factor   = subscription_factor;
-            tile_size                   = block_threads * items_per_thread;
-        }
-
-        __host__ __device__ __forceinline__
-        void Print()
-        {
-            printf("%d threads, %d per thread, %d veclen, %d algo, %d loadmod, %d mapping, %d subscription",
-                block_threads,
-                items_per_thread,
-                vector_load_length,
-                block_algorithm,
-                load_modifier,
-                grid_mapping,
-                subscription_factor);
-        }
-
-    };
-
-
-    /******************************************************************************
-     * Tuning policies
-     ******************************************************************************/
-
-    /// Specializations of tuned policy types for different PTX architectures
-    template <
-        typename    T,
-        typename    SizeT,
-        int         ARCH>
-    struct TunedPolicies;
-
-    /// SM35 tune
-    template <typename T, typename SizeT>
-    struct TunedPolicies<T, SizeT, 350>
-    {
-        // PrivatizedPolicy (1B): GTX Titan: 206.0 GB/s @ 192M 1B items
-        typedef BlockReduceTilesPolicy<128, 12,  1, BLOCK_REDUCE_RAKING, LOAD_LDG, GRID_MAPPING_DYNAMIC>                PrivatizedPolicy1B;
-
-        // PrivatizedPolicy (4B): GTX Titan: 254.2 GB/s @ 48M 4B items
-        typedef BlockReduceTilesPolicy<512, 20,  1, BLOCK_REDUCE_RAKING, LOAD_DEFAULT, GRID_MAPPING_EVEN_SHARE>         PrivatizedPolicy4B;
-
-        // PrivatizedPolicy
-        typedef typename If<(sizeof(T) < 4),
-            PrivatizedPolicy1B,
-            PrivatizedPolicy4B>::Type PrivatizedPolicy;
-
-        // SinglePolicy
-        typedef BlockReduceTilesPolicy<256, 8, 1, BLOCK_REDUCE_WARP_REDUCTIONS, LOAD_DEFAULT, GRID_MAPPING_EVEN_SHARE>  SinglePolicy;
-
-        enum { SUBSCRIPTION_FACTOR = 7 };
-
-    };
-
-    /// SM30 tune
-    template <typename T, typename SizeT>
-    struct TunedPolicies<T, SizeT, 300>
-    {
-        // PrivatizedPolicy: GTX670: 154.0 @ 48M 32-bit T
-        typedef BlockReduceTilesPolicy<256, 2,  1, BLOCK_REDUCE_WARP_REDUCTIONS,  LOAD_DEFAULT, GRID_MAPPING_EVEN_SHARE>    PrivatizedPolicy;
-
-        // SinglePolicy
-        typedef BlockReduceTilesPolicy<256, 24, 4, BLOCK_REDUCE_WARP_REDUCTIONS,  LOAD_DEFAULT, GRID_MAPPING_EVEN_SHARE>    SinglePolicy;
-
-        enum { SUBSCRIPTION_FACTOR = 1 };
-    };
-
-    /// SM20 tune
-    template <typename T, typename SizeT>
-    struct TunedPolicies<T, SizeT, 200>
-    {
-        // PrivatizedPolicy (1B): GTX 580: 158.1 GB/s @ 192M 1B items
-        typedef BlockReduceTilesPolicy<192, 24,  4, BLOCK_REDUCE_RAKING, LOAD_DEFAULT, GRID_MAPPING_EVEN_SHARE>            PrivatizedPolicy1B;
-
-        // PrivatizedPolicy (4B): GTX 580: 178.9 GB/s @ 48M 4B items
-        typedef BlockReduceTilesPolicy<128, 8,  4, BLOCK_REDUCE_RAKING, LOAD_DEFAULT, GRID_MAPPING_DYNAMIC>                PrivatizedPolicy4B;
-
-        // PrivatizedPolicy
-        typedef typename If<(sizeof(T) < 4),
-            PrivatizedPolicy1B,
-            PrivatizedPolicy4B>::Type PrivatizedPolicy;
-
-        // SinglePolicy
-        typedef BlockReduceTilesPolicy<192, 7,  1, BLOCK_REDUCE_RAKING, LOAD_DEFAULT, GRID_MAPPING_EVEN_SHARE>             SinglePolicy;
-
-        enum { SUBSCRIPTION_FACTOR = 2 };
-    };
-
-    /// SM13 tune
-    template <typename T, typename SizeT>
-    struct TunedPolicies<T, SizeT, 130>
-    {
-        // PrivatizedPolicy
-        typedef BlockReduceTilesPolicy<128, 8,  2,  BLOCK_REDUCE_RAKING, LOAD_DEFAULT, GRID_MAPPING_EVEN_SHARE>            PrivatizedPolicy;
-
-        // SinglePolicy
-        typedef BlockReduceTilesPolicy<32,  4,  4,  BLOCK_REDUCE_RAKING, LOAD_DEFAULT, GRID_MAPPING_EVEN_SHARE>            SinglePolicy;
-
-        enum { SUBSCRIPTION_FACTOR = 1 };
-    };
-
-    /// SM10 tune
-    template <typename T, typename SizeT>
-    struct TunedPolicies<T, SizeT, 100>
-    {
-        // PrivatizedPolicy
-        typedef BlockReduceTilesPolicy<128, 8,  2,  BLOCK_REDUCE_RAKING, LOAD_DEFAULT, GRID_MAPPING_EVEN_SHARE>            PrivatizedPolicy;
-
-        // SinglePolicy
-        typedef BlockReduceTilesPolicy<32,  4,  4,  BLOCK_REDUCE_RAKING, LOAD_DEFAULT, GRID_MAPPING_EVEN_SHARE>            SinglePolicy;
-
-        enum { SUBSCRIPTION_FACTOR = 1 };
-    };
-
-
-
-    /******************************************************************************
-     * Default policy initializer
-     ******************************************************************************/
-
-    /// Tuning policy for the PTX architecture that DeviceReduce operations will get dispatched to
-    template <typename T, typename SizeT>
-    struct PtxDefaultPolicies
-    {
-        static const int PTX_TUNE_ARCH =   (CUB_PTX_ARCH >= 350) ?
-                                                350 :
-                                                (CUB_PTX_ARCH >= 300) ?
-                                                    300 :
-                                                    (CUB_PTX_ARCH >= 200) ?
-                                                        200 :
-                                                        (CUB_PTX_ARCH >= 130) ?
-                                                            130 :
-                                                            100;
-
-        // Tuned policy set for the current PTX compiler pass
-        typedef TunedPolicies<T, SizeT, PTX_TUNE_ARCH> PtxTunedPolicies;
-
-        // Subscription factor for the current PTX compiler pass
-        static const int SUBSCRIPTION_FACTOR = PtxTunedPolicies::SUBSCRIPTION_FACTOR;
-
-        // PrivatizedPolicy that opaquely derives from the specialization corresponding to the current PTX compiler pass
-        struct PrivatizedPolicy : PtxTunedPolicies::PrivatizedPolicy {};
-
-        // SinglePolicy that opaquely derives from the specialization corresponding to the current PTX compiler pass
-        struct SinglePolicy : PtxTunedPolicies::SinglePolicy {};
-
-
-        /**
-         * Initialize dispatch params with the policies corresponding to the PTX assembly we will use
-         */
-        static void InitDispatchParams(
-            int                    ptx_version,
-            KernelDispachParams    &privatized_dispatch_params,
-            KernelDispachParams    &single_dispatch_params)
-        {
-            if (ptx_version >= 350)
-            {
-                typedef TunedPolicies<T, SizeT, 350> TunedPolicies;
-                privatized_dispatch_params.Init<typename TunedPolicies::PrivatizedPolicy>(TunedPolicies::SUBSCRIPTION_FACTOR);
-                single_dispatch_params.Init<typename TunedPolicies::SinglePolicy >();
-            }
-            else if (ptx_version >= 300)
-            {
-                typedef TunedPolicies<T, SizeT, 300> TunedPolicies;
-                privatized_dispatch_params.Init<typename TunedPolicies::PrivatizedPolicy>(TunedPolicies::SUBSCRIPTION_FACTOR);
-                single_dispatch_params.Init<typename TunedPolicies::SinglePolicy >();
-            }
-            else if (ptx_version >= 200)
-            {
-                typedef TunedPolicies<T, SizeT, 200> TunedPolicies;
-                privatized_dispatch_params.Init<typename TunedPolicies::PrivatizedPolicy>(TunedPolicies::SUBSCRIPTION_FACTOR);
-                single_dispatch_params.Init<typename TunedPolicies::SinglePolicy >();
-            }
-            else if (ptx_version >= 130)
-            {
-                typedef TunedPolicies<T, SizeT, 130> TunedPolicies;
-                privatized_dispatch_params.Init<typename TunedPolicies::PrivatizedPolicy>(TunedPolicies::SUBSCRIPTION_FACTOR);
-                single_dispatch_params.Init<typename TunedPolicies::SinglePolicy >();
-            }
-            else
-            {
-                typedef TunedPolicies<T, SizeT, 100> TunedPolicies;
-                privatized_dispatch_params.Init<typename TunedPolicies::PrivatizedPolicy>(TunedPolicies::SUBSCRIPTION_FACTOR);
-                single_dispatch_params.Init<typename TunedPolicies::SinglePolicy >();
-            }
-        }
-    };
-
-
-
-    /******************************************************************************
-     * Utility methods
-     ******************************************************************************/
-
-    /**
-     * Internal dispatch routine for computing a device-wide reduction using a two-stages of kernel invocations.
-     */
-    template <
-        typename                    ReducePrivatizedKernelPtr,          ///< Function type of cub::ReducePrivatizedKernel
-        typename                    ReduceSingleKernelPtr,              ///< Function type of cub::ReduceSingleKernel
-        typename                    ResetDrainKernelPtr,                ///< Function type of cub::ResetDrainKernel
-        typename                    InputIteratorRA,                    ///< Random-access iterator type for input (may be a simple pointer type)
-        typename                    OutputIteratorRA,                   ///< Random-access iterator type for output (may be a simple pointer type)
-        typename                    SizeT,                              ///< Integer type used for global array indexing
-        typename                    ReductionOp>                        ///< Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-    __host__ __device__ __forceinline__
-    static cudaError_t Dispatch(
-        void                        *d_temp_storage,                    ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
-        size_t                      &temp_storage_bytes,                ///< [in,out] Size in bytes of \p d_temp_storage allocation.
-        ReducePrivatizedKernelPtr   privatized_kernel,                  ///< [in] Kernel function pointer to parameterization of cub::ReducePrivatizedKernel
-        ReduceSingleKernelPtr       single_kernel,                      ///< [in] Kernel function pointer to parameterization of cub::ReduceSingleKernel
-        ResetDrainKernelPtr         prepare_drain_kernel,               ///< [in] Kernel function pointer to parameterization of cub::ResetDrainKernel
-        KernelDispachParams         &privatized_dispatch_params,        ///< [in] Dispatch parameters that match the policy that \p privatized_kernel_ptr was compiled for
-        KernelDispachParams         &single_dispatch_params,            ///< [in] Dispatch parameters that match the policy that \p single_kernel was compiled for
-        InputIteratorRA             d_in,                               ///< [in] Input data to reduce
-        OutputIteratorRA            d_out,                              ///< [out] Output location for result
-        SizeT                       num_items,                          ///< [in] Number of items to reduce
-        ReductionOp                 reduction_op,                       ///< [in] Binary reduction operator
-        cudaStream_t                stream              = 0,            ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
-        bool                        stream_synchronous  = false)        ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  Default is \p false.
-    {
-#ifndef CUB_RUNTIME_ENABLED
-
-        // Kernel launch not supported from this device
-        return CubDebug(cudaErrorNotSupported );
-
-#else
-
-        // Data type of input iterator
-        typedef typename std::iterator_traits<InputIteratorRA>::value_type T;
-
-        cudaError error = cudaSuccess;
-        do
-        {
-            if ((privatized_kernel == NULL) || (num_items <= (single_dispatch_params.tile_size)))
-            {
-                // Dispatch a single-block reduction kernel
-
-                // Return if the caller is simply requesting the size of the storage allocation
-                if (d_temp_storage == NULL)
-                {
-                    temp_storage_bytes = 1;
-                    return cudaSuccess;
-                }
-
-                // Log single_kernel configuration
-                if (stream_synchronous) CubLog("Invoking ReduceSingle<<<1, %d, 0, %lld>>>(), %d items per thread\n",
-                    single_dispatch_params.block_threads, (long long) stream, single_dispatch_params.items_per_thread);
-
-                // Invoke single_kernel
-                single_kernel<<<1, single_dispatch_params.block_threads>>>(
-                    d_in,
-                    d_out,
-                    num_items,
-                    reduction_op);
-
-                // Sync the stream if specified
-                if (stream_synchronous && (CubDebug(error = SyncStream(stream)))) break;
-
-            }
-            else
-            {
-                // Dispatch two kernels: a multi-block kernel to compute
-                // privatized per-block reductions, and then a single-block
-                // to reduce those
-
-                // Get device ordinal
-                int device_ordinal;
-                if (CubDebug(error = cudaGetDevice(&device_ordinal))) break;
-
-                // Get SM count
-                int sm_count;
-                if (CubDebug(error = cudaDeviceGetAttribute (&sm_count, cudaDevAttrMultiProcessorCount, device_ordinal))) break;
-
-                // Get a rough estimate of privatized_kernel SM occupancy based upon the maximum SM occupancy of the targeted PTX architecture
-                int privatized_sm_occupancy = CUB_MIN(
-                    ArchProps<CUB_PTX_ARCH>::MAX_SM_THREADBLOCKS,
-                    ArchProps<CUB_PTX_ARCH>::MAX_SM_THREADS / privatized_dispatch_params.block_threads);
-
-#ifndef __CUDA_ARCH__
-                // We're on the host, so come up with a more accurate estimate of privatized_kernel SM occupancy from actual device properties
-                Device device_props;
-                if (CubDebug(error = device_props.Init(device_ordinal))) break;
-
-                if (CubDebug(error = device_props.MaxSmOccupancy(
-                    privatized_sm_occupancy,
-                    privatized_kernel,
-                    privatized_dispatch_params.block_threads))) break;
-#endif
-
-                // Get device occupancy for privatized_kernel
-                int privatized_occupancy = privatized_sm_occupancy * sm_count;
-
-                // Even-share work distribution
-                GridEvenShare<SizeT> even_share;
-
-                // Get grid size for privatized_kernel
-                int privatized_grid_size;
-                switch (privatized_dispatch_params.grid_mapping)
-                {
-                case GRID_MAPPING_EVEN_SHARE:
-
-                    // Work is distributed evenly
-                    even_share.GridInit(
-                        num_items,
-                        privatized_occupancy * privatized_dispatch_params.subscription_factor,
-                        privatized_dispatch_params.tile_size);
-                    privatized_grid_size = even_share.grid_size;
-                    break;
-
-                case GRID_MAPPING_DYNAMIC:
-
-                    // Work is distributed dynamically
-                    int num_tiles = (num_items + privatized_dispatch_params.tile_size - 1) / privatized_dispatch_params.tile_size;
-                    privatized_grid_size   = (num_tiles < privatized_occupancy) ?
-                        num_tiles :                 // Not enough to fill the device with threadblocks
-                        privatized_occupancy;      // Fill the device with threadblocks
-                    break;
-                };
-
-                // Temporary storage allocation requirements
-                void* allocations[2];
-                size_t allocation_sizes[2] =
-                {
-                    privatized_grid_size * sizeof(T),      // bytes needed for privatized block reductions
-                    GridQueue<int>::AllocationSize()        // bytes needed for grid queue descriptor
-                };
-
-                // Alias temporaries (or set the necessary size of the storage allocation)
-                if (CubDebug(error = AliasTemporaries(d_temp_storage, temp_storage_bytes, allocations, allocation_sizes))) break;
-
-                // Return if the caller is simply requesting the size of the storage allocation
-                if (d_temp_storage == NULL)
-                    return cudaSuccess;
-
-                // Privatized per-block reductions
-                T *d_block_reductions = (T*) allocations[0];
-
-                // Grid queue descriptor
-                GridQueue<SizeT> queue(allocations[1]);
-
-                // Prepare the dynamic queue descriptor if necessary
-                if (privatized_dispatch_params.grid_mapping == GRID_MAPPING_DYNAMIC)
-                {
-                    // Prepare queue using a kernel so we know it gets prepared once per operation
-                    if (stream_synchronous) CubLog("Invoking prepare_drain_kernel<<<1, 1, 0, %lld>>>()\n", (long long) stream);
-
-                    // Invoke prepare_drain_kernel
-                    prepare_drain_kernel<<<1, 1, 0, stream>>>(queue, num_items);
-
-                    // Sync the stream if specified
-                    if (stream_synchronous && (CubDebug(error = SyncStream(stream)))) break;
-                }
-
-                // Log privatized_kernel configuration
-                if (stream_synchronous) CubLog("Invoking privatized_kernel<<<%d, %d, 0, %lld>>>(), %d items per thread, %d SM occupancy\n",
-                    privatized_grid_size, privatized_dispatch_params.block_threads, (long long) stream, privatized_dispatch_params.items_per_thread, privatized_sm_occupancy);
-
-                // Invoke privatized_kernel
-                privatized_kernel<<<privatized_grid_size, privatized_dispatch_params.block_threads, 0, stream>>>(
-                    d_in,
-                    d_block_reductions,
-                    num_items,
-                    even_share,
-                    queue,
-                    reduction_op);
-
-                // Sync the stream if specified
-                if (stream_synchronous && (CubDebug(error = SyncStream(stream)))) break;
-
-                // Log single_kernel configuration
-                if (stream_synchronous) CubLog("Invoking single_kernel<<<%d, %d, 0, %lld>>>(), %d items per thread\n",
-                    1, single_dispatch_params.block_threads, (long long) stream, single_dispatch_params.items_per_thread);
-
-                // Invoke single_kernel
-                single_kernel<<<1, single_dispatch_params.block_threads, 0, stream>>>(
-                    d_block_reductions,
-                    d_out,
-                    privatized_grid_size,
-                    reduction_op);
-
-                // Sync the stream if specified
-                if (stream_synchronous && (CubDebug(error = SyncStream(stream)))) break;
-            }
-        }
-        while (0);
-
-        return error;
-
-#endif // CUB_RUNTIME_ENABLED
-    }
-
-
-
-#endif // DOXYGEN_SHOULD_SKIP_THIS
-
-    /******************************************************************************
-     * Interface
-     ******************************************************************************/
-
-    /**
-     * \brief Computes a device-wide reduction using the specified binary \p reduction_op functor.
-     *
-     * \par
-     * Does not support non-commutative reduction operators.
-     *
-     * \devicestorage
-     *
-     * \cdp
-     *
-     * \iterator
-     *
-     * \par
-     * The code snippet below illustrates the max reduction of a device vector of \p int items.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     * ...
-     *
-     * // Declare and initialize device pointers for input and output
-     * int *d_reduce_input, *d_aggregate;
-     * int num_items = ...
-     * ...
-     *
-     * // Determine temporary device storage requirements for reduction
-     * void *d_temp_storage = NULL;
-     * size_t temp_storage_bytes = 0;
-     * cub::DeviceReduce::Reduce(d_temp_storage, temp_storage_bytes, d_reduce_input, d_aggregate, num_items, cub::Max());
-     *
-     * // Allocate temporary storage for reduction
-     * cudaMalloc(&d_temp_storage, temp_storage_bytes);
-     *
-     * // Run reduction (max)
-     * cub::DeviceReduce::Reduce(d_temp_storage, temp_storage_bytes, d_reduce_input, d_aggregate, num_items, cub::Max());
-     *
-     * \endcode
-     *
-     * \tparam InputIteratorRA      <b>[inferred]</b> Random-access iterator type for input (may be a simple pointer type)
-     * \tparam OutputIteratorRA     <b>[inferred]</b> Random-access iterator type for output (may be a simple pointer type)
-     * \tparam ReductionOp          <b>[inferred]</b> Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     */
-    template <
-        typename                    InputIteratorRA,
-        typename                    OutputIteratorRA,
-        typename                    ReductionOp>
-    __host__ __device__ __forceinline__
-    static cudaError_t Reduce(
-        void                        *d_temp_storage,                    ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
-        size_t                      &temp_storage_bytes,                ///< [in,out] Size in bytes of \p d_temp_storage allocation.
-        InputIteratorRA             d_in,                               ///< [in] Input data to reduce
-        OutputIteratorRA            d_out,                              ///< [out] Output location for result
-        int                         num_items,                          ///< [in] Number of items to reduce
-        ReductionOp                 reduction_op,                       ///< [in] Binary reduction operator
-        cudaStream_t                stream              = 0,            ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
-        bool                        stream_synchronous  = false)        ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  Default is \p false.
-    {
-        // Type used for array indexing
-        typedef int SizeT;
-
-        // Data type of input iterator
-        typedef typename std::iterator_traits<InputIteratorRA>::value_type T;
-
-        // Tuning polices
-        typedef PtxDefaultPolicies<T, SizeT>                    PtxDefaultPolicies;     // Wrapper of default kernel policies
-        typedef typename PtxDefaultPolicies::PrivatizedPolicy   PrivatizedPolicy;       // Multi-block kernel policy
-        typedef typename PtxDefaultPolicies::SinglePolicy       SinglePolicy;           // Single-block kernel policy
-
-        cudaError error = cudaSuccess;
-        do
-        {
-            // Declare dispatch parameters
-            KernelDispachParams privatized_dispatch_params;
-            KernelDispachParams single_dispatch_params;
-
-#ifdef __CUDA_ARCH__
-            // We're on the device, so initialize the dispatch parameters with the PtxDefaultPolicies directly
-            privatized_dispatch_params.Init<PrivatizedPolicy>(PtxDefaultPolicies::SUBSCRIPTION_FACTOR);
-            single_dispatch_params.Init<SinglePolicy>();
-#else
-            // We're on the host, so lookup and initialize the dispatch parameters with the policies that match the device's PTX version
-            int ptx_version;
-            if (CubDebug(error = PtxVersion(ptx_version))) break;
-            PtxDefaultPolicies::InitDispatchParams(ptx_version, privatized_dispatch_params, single_dispatch_params);
-#endif
-
-            // Dispatch
-            if (CubDebug(error = Dispatch(
-                d_temp_storage,
-                temp_storage_bytes,
-                ReducePrivatizedKernel<PrivatizedPolicy, InputIteratorRA, T*, SizeT, ReductionOp>,
-                ReduceSingleKernel<SinglePolicy, T*, OutputIteratorRA, SizeT, ReductionOp>,
-                ResetDrainKernel<SizeT>,
-                privatized_dispatch_params,
-                single_dispatch_params,
-                d_in,
-                d_out,
-                num_items,
-                reduction_op,
-                stream,
-                stream_synchronous))) break;
-        }
-        while (0);
-
-        return error;
-    }
-
-
-    /**
-     * \brief Computes a device-wide sum using the addition ('+') operator.
-     *
-     * \par
-     * Does not support non-commutative reduction operators.
-     *
-     * \devicestorage
-     *
-     * \cdp
-     *
-     * \iterator
-     *
-     * \par
-     * The code snippet below illustrates the sum reduction of a device vector of \p int items.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     * ...
-     *
-     * // Declare and initialize device pointers for input and output
-     * int *d_reduce_input, *d_aggregate;
-     * int num_items = ...
-     * ...
-     *
-     * // Determine temporary device storage requirements for summation
-     * void *d_temp_storage = NULL;
-     * size_t temp_storage_bytes = 0;
-     * cub::DeviceReduce::Sum(d_temp_storage, temp_storage_bytes, d_reduce_input, d_aggregate, num_items);
-     *
-     * // Allocate temporary storage for summation
-     * cudaMalloc(&d_temp_storage, temp_storage_bytes);
-     *
-     * // Run reduction summation
-     * cub::DeviceReduce::Sum(d_temp_storage, temp_storage_bytes, d_reduce_input, d_aggregate, num_items);
-     *
-     * \endcode
-     *
-     * \tparam InputIteratorRA      <b>[inferred]</b> Random-access iterator type for input (may be a simple pointer type)
-     * \tparam OutputIteratorRA     <b>[inferred]</b> Random-access iterator type for output (may be a simple pointer type)
-     */
-    template <
-        typename                    InputIteratorRA,
-        typename                    OutputIteratorRA>
-    __host__ __device__ __forceinline__
-    static cudaError_t Sum(
-        void                        *d_temp_storage,                    ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
-        size_t                      &temp_storage_bytes,                ///< [in,out] Size in bytes of \p d_temp_storage allocation.
-        InputIteratorRA             d_in,                               ///< [in] Input data to reduce
-        OutputIteratorRA            d_out,                              ///< [out] Output location for result
-        int                         num_items,                          ///< [in] Number of items to reduce
-        cudaStream_t                stream              = 0,            ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
-        bool                        stream_synchronous  = false)        ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  Default is \p false.
-    {
-        return Reduce(d_temp_storage, temp_storage_bytes, d_in, d_out, num_items, cub::Sum(), stream, stream_synchronous);
-    }
-
-
-};
-
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
-
-
diff --git a/lib/kokkos/TPL/cub/device/device_reduce_by_key.cuh b/lib/kokkos/TPL/cub/device/device_reduce_by_key.cuh
deleted file mode 100644
index f05f751545..0000000000
--- a/lib/kokkos/TPL/cub/device/device_reduce_by_key.cuh
+++ /dev/null
@@ -1,633 +0,0 @@
-
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- *
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- *
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * cub::DeviceReduceByKey provides operations for computing a device-wide, parallel prefix scan across data items residing within global memory.
- */
-
-#pragma once
-
-#include <stdio.h>
-#include <iterator>
-
-#include "block/block_reduce_by_key_tiles.cuh"
-#include "device_scan.cuh"
-#include "../thread/thread_operators.cuh"
-#include "../grid/grid_queue.cuh"
-#include "../util_iterator.cuh"
-#include "../util_debug.cuh"
-#include "../util_device.cuh"
-#include "../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-/******************************************************************************
- * Kernel entry points
- *****************************************************************************/
-
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-
-/**
- * Reduce-by-key kernel entry point (multi-block)
- */
-template <
-    typename    BlockReduceByKeyilesPolicy,    ///< Tuning policy for cub::BlockReduceByKeyiles abstraction
-    typename    InputIteratorRA,                ///< Random-access iterator type for input (may be a simple pointer type)
-    typename    OutputIteratorRA,               ///< Random-access iterator type for output (may be a simple pointer type)
-    typename    T,                              ///< The scan data type
-    typename    ReductionOp,                    ///< Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-    typename    Identity,                       ///< Identity value type (cub::NullType for inclusive scans)
-    typename    SizeT>                          ///< Integer type used for global array indexing
-__launch_bounds__ (int(BlockSweepScanPolicy::BLOCK_THREADS))
-__global__ void MultiBlockScanKernel(
-    InputIteratorRA             d_in,           ///< Input data
-    OutputIteratorRA            d_out,          ///< Output data
-    ScanTileDescriptor<T> *d_tile_status, ///< Global list of tile status
-    ReductionOp                 reduction_op,   ///< Binary scan operator
-    Identity                    identity,       ///< Identity element
-    SizeT                       num_items,      ///< Total number of scan items for the entire problem
-    GridQueue<int>              queue)          ///< Descriptor for performing dynamic mapping of tile data to thread blocks
-{
-    enum
-    {
-        TILE_STATUS_PADDING = PtxArchProps::WARP_THREADS,
-    };
-
-    // Thread block type for scanning input tiles
-    typedef BlockSweepScan<
-        BlockSweepScanPolicy,
-        InputIteratorRA,
-        OutputIteratorRA,
-        ReductionOp,
-        Identity,
-        SizeT> BlockSweepScanT;
-
-    // Shared memory for BlockSweepScan
-    __shared__ typename BlockSweepScanT::TempStorage temp_storage;
-
-    // Process tiles
-    BlockSweepScanT(temp_storage, d_in, d_out, reduction_op, identity).ConsumeTiles(
-        num_items,
-        queue,
-        d_tile_status + TILE_STATUS_PADDING);
-}
-
-
-#endif // DOXYGEN_SHOULD_SKIP_THIS
-
-
-
-/******************************************************************************
- * DeviceReduceByKey
- *****************************************************************************/
-
-/**
- * \addtogroup DeviceModule
- * @{
- */
-
-/**
- * \brief DeviceReduceByKey provides operations for computing a device-wide, parallel prefix scan across data items residing within global memory. ![](scan_logo.png)
- */
-struct DeviceReduceByKey
-{
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-    /******************************************************************************
-     * Constants and typedefs
-     ******************************************************************************/
-
-    /// Generic structure for encapsulating dispatch properties.  Mirrors the constants within BlockSweepScanPolicy.
-    struct KernelDispachParams
-    {
-        // Policy fields
-        int                     block_threads;
-        int                     items_per_thread;
-        BlockLoadAlgorithm      load_policy;
-        BlockStoreAlgorithm     store_policy;
-        BlockScanAlgorithm      scan_algorithm;
-
-        // Other misc
-        int                     tile_size;
-
-        template <typename BlockSweepScanPolicy>
-        __host__ __device__ __forceinline__
-        void Init()
-        {
-            block_threads               = BlockSweepScanPolicy::BLOCK_THREADS;
-            items_per_thread            = BlockSweepScanPolicy::ITEMS_PER_THREAD;
-            load_policy                 = BlockSweepScanPolicy::LOAD_ALGORITHM;
-            store_policy                = BlockSweepScanPolicy::STORE_ALGORITHM;
-            scan_algorithm              = BlockSweepScanPolicy::SCAN_ALGORITHM;
-
-            tile_size                   = block_threads * items_per_thread;
-        }
-
-        __host__ __device__ __forceinline__
-        void Print()
-        {
-            printf("%d, %d, %d, %d, %d",
-                block_threads,
-                items_per_thread,
-                load_policy,
-                store_policy,
-                scan_algorithm);
-        }
-
-    };
-
-
-    /******************************************************************************
-     * Tuning policies
-     ******************************************************************************/
-
-
-    /// Specializations of tuned policy types for different PTX architectures
-    template <
-        typename    T,
-        typename    SizeT,
-        int         ARCH>
-    struct TunedPolicies;
-
-    /// SM35 tune
-    template <typename T, typename SizeT>
-    struct TunedPolicies<T, SizeT, 350>
-    {
-        typedef BlockSweepScanPolicy<128, 16,  BLOCK_LOAD_DIRECT, false, LOAD_LDG, BLOCK_STORE_WARP_TRANSPOSE, true, BLOCK_SCAN_RAKING_MEMOIZE> MultiBlockPolicy;
-    };
-
-    /// SM30 tune
-    template <typename T, typename SizeT>
-    struct TunedPolicies<T, SizeT, 300>
-    {
-        typedef BlockSweepScanPolicy<256, 9,  BLOCK_LOAD_WARP_TRANSPOSE, false, LOAD_DEFAULT, BLOCK_STORE_WARP_TRANSPOSE, false, BLOCK_SCAN_RAKING_MEMOIZE> MultiBlockPolicy;
-    };
-
-    /// SM20 tune
-    template <typename T, typename SizeT>
-    struct TunedPolicies<T, SizeT, 200>
-    {
-        typedef BlockSweepScanPolicy<128, 15,  BLOCK_LOAD_WARP_TRANSPOSE, false, LOAD_DEFAULT, BLOCK_STORE_WARP_TRANSPOSE, false, BLOCK_SCAN_RAKING_MEMOIZE> MultiBlockPolicy;
-    };
-
-    /// SM10 tune
-    template <typename T, typename SizeT>
-    struct TunedPolicies<T, SizeT, 100>
-    {
-        typedef BlockSweepScanPolicy<128, 7,  BLOCK_LOAD_TRANSPOSE, false, LOAD_DEFAULT, BLOCK_STORE_TRANSPOSE, false, BLOCK_SCAN_RAKING> MultiBlockPolicy;
-    };
-
-
-    /// Tuning policy for the PTX architecture that DeviceReduceByKey operations will get dispatched to
-    template <typename T, typename SizeT>
-    struct PtxDefaultPolicies
-    {
-        static const int PTX_TUNE_ARCH =   (CUB_PTX_ARCH >= 350) ?
-                                                350 :
-                                                (CUB_PTX_ARCH >= 300) ?
-                                                    300 :
-                                                    (CUB_PTX_ARCH >= 200) ?
-                                                        200 :
-                                                        100;
-
-        // Tuned policy set for the current PTX compiler pass
-        typedef TunedPolicies<T, SizeT, PTX_TUNE_ARCH> PtxTunedPolicies;
-
-        // MultiBlockPolicy that opaquely derives from the specialization corresponding to the current PTX compiler pass
-        struct MultiBlockPolicy : PtxTunedPolicies::MultiBlockPolicy {};
-
-        /**
-         * Initialize dispatch params with the policies corresponding to the PTX assembly we will use
-         */
-        static void InitDispatchParams(int ptx_version, KernelDispachParams &multi_block_dispatch_params)
-        {
-            if (ptx_version >= 350)
-            {
-                typedef TunedPolicies<T, SizeT, 350> TunedPolicies;
-                multi_block_dispatch_params.Init<typename TunedPolicies::MultiBlockPolicy>();
-            }
-            else if (ptx_version >= 300)
-            {
-                typedef TunedPolicies<T, SizeT, 300> TunedPolicies;
-                multi_block_dispatch_params.Init<typename TunedPolicies::MultiBlockPolicy>();
-            }
-            else if (ptx_version >= 200)
-            {
-                typedef TunedPolicies<T, SizeT, 200> TunedPolicies;
-                multi_block_dispatch_params.Init<typename TunedPolicies::MultiBlockPolicy>();
-            }
-            else
-            {
-                typedef TunedPolicies<T, SizeT, 100> TunedPolicies;
-                multi_block_dispatch_params.Init<typename TunedPolicies::MultiBlockPolicy>();
-            }
-        }
-    };
-
-
-    /******************************************************************************
-     * Utility methods
-     ******************************************************************************/
-
-    /**
-     * Internal dispatch routine
-     */
-    template <
-        typename                    InitScanKernelPtr,              ///< Function type of cub::InitScanKernel
-        typename                    MultiBlockScanKernelPtr,        ///< Function type of cub::MultiBlockScanKernel
-        typename                    InputIteratorRA,                ///< Random-access iterator type for input (may be a simple pointer type)
-        typename                    OutputIteratorRA,               ///< Random-access iterator type for output (may be a simple pointer type)
-        typename                    ReductionOp,                         ///< Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-        typename                    Identity,                       ///< Identity value type (cub::NullType for inclusive scans)
-        typename                    SizeT>                          ///< Integer type used for global array indexing
-    __host__ __device__ __forceinline__
-    static cudaError_t Dispatch(
-        void                        *d_temp_storage,                ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
-        size_t                      &temp_storage_bytes,            ///< [in,out] Size in bytes of \p d_temp_storage allocation.
-        InitScanKernelPtr           init_kernel,                    ///< [in] Kernel function pointer to parameterization of cub::InitScanKernel
-        MultiBlockScanKernelPtr     multi_block_kernel,             ///< [in] Kernel function pointer to parameterization of cub::MultiBlockScanKernel
-        KernelDispachParams         &multi_block_dispatch_params,   ///< [in] Dispatch parameters that match the policy that \p multi_block_kernel was compiled for
-        InputIteratorRA             d_in,                           ///< [in] Iterator pointing to scan input
-        OutputIteratorRA            d_out,                          ///< [in] Iterator pointing to scan output
-        ReductionOp                      reduction_op,                        ///< [in] Binary scan operator
-        Identity                    identity,                       ///< [in] Identity element
-        SizeT                       num_items,                      ///< [in] Total number of items to scan
-        cudaStream_t                stream              = 0,        ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
-        bool                        stream_synchronous  = false)    ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  Default is \p false.
-    {
-
-#ifndef CUB_RUNTIME_ENABLED
-
-        // Kernel launch not supported from this device
-        return CubDebug(cudaErrorNotSupported );
-
-#else
-
-        enum
-        {
-            TILE_STATUS_PADDING = 32,
-        };
-
-        // Data type
-        typedef typename std::iterator_traits<InputIteratorRA>::value_type T;
-
-        cudaError error = cudaSuccess;
-        do
-        {
-            // Number of input tiles
-            int num_tiles = (num_items + multi_block_dispatch_params.tile_size - 1) / multi_block_dispatch_params.tile_size;
-
-            // Temporary storage allocation requirements
-            void* allocations[2];
-            size_t allocation_sizes[2] =
-            {
-                (num_tiles + TILE_STATUS_PADDING) * sizeof(ScanTileDescriptor<T>),        // bytes needed for tile status descriptors
-                GridQueue<int>::AllocationSize()                                            // bytes needed for grid queue descriptor
-            };
-
-            // Alias temporaries (or set the necessary size of the storage allocation)
-            if (CubDebug(error = AliasTemporaries(d_temp_storage, temp_storage_bytes, allocations, allocation_sizes))) break;
-
-            // Return if the caller is simply requesting the size of the storage allocation
-            if (d_temp_storage == NULL)
-                return cudaSuccess;
-
-            // Global list of tile status
-            ScanTileDescriptor<T> *d_tile_status = (ScanTileDescriptor<T>*) allocations[0];
-
-            // Grid queue descriptor
-            GridQueue<int> queue(allocations[1]);
-
-            // Get GPU id
-            int device_ordinal;
-            if (CubDebug(error = cudaGetDevice(&device_ordinal))) break;
-
-            // Get SM count
-            int sm_count;
-            if (CubDebug(error = cudaDeviceGetAttribute (&sm_count, cudaDevAttrMultiProcessorCount, device_ordinal))) break;
-
-            // Log init_kernel configuration
-            int init_kernel_threads = 128;
-            int init_grid_size = (num_tiles + init_kernel_threads - 1) / init_kernel_threads;
-            if (stream_synchronous) CubLog("Invoking init_kernel<<<%d, %d, 0, %lld>>>()\n", init_grid_size, init_kernel_threads, (long long) stream);
-
-            // Invoke init_kernel to initialize tile descriptors and queue descriptors
-            init_kernel<<<init_grid_size, init_kernel_threads, 0, stream>>>(
-                queue,
-                d_tile_status,
-                num_tiles);
-
-            // Sync the stream if specified
-#ifndef __CUDA_ARCH__
-            if (stream_synchronous && CubDebug(error = cudaStreamSynchronize(stream))) break;
-#else
-            if (stream_synchronous && CubDebug(error = cudaDeviceSynchronize())) break;
-#endif
-
-            // Get a rough estimate of multi_block_kernel SM occupancy based upon the maximum SM occupancy of the targeted PTX architecture
-            int multi_sm_occupancy = CUB_MIN(
-                ArchProps<CUB_PTX_ARCH>::MAX_SM_THREADBLOCKS,
-                ArchProps<CUB_PTX_ARCH>::MAX_SM_THREADS / multi_block_dispatch_params.block_threads);
-
-#ifndef __CUDA_ARCH__
-
-            // We're on the host, so come up with a more accurate estimate of multi_block_kernel SM occupancy from actual device properties
-            Device device_props;
-            if (CubDebug(error = device_props.Init(device_ordinal))) break;
-
-            if (CubDebug(error = device_props.MaxSmOccupancy(
-                multi_sm_occupancy,
-                multi_block_kernel,
-                multi_block_dispatch_params.block_threads))) break;
-
-#endif
-            // Get device occupancy for multi_block_kernel
-            int multi_block_occupancy = multi_sm_occupancy * sm_count;
-
-            // Get grid size for multi_block_kernel
-            int multi_block_grid_size = (num_tiles < multi_block_occupancy) ?
-                num_tiles :                 // Not enough to fill the device with threadblocks
-                multi_block_occupancy;            // Fill the device with threadblocks
-
-            // Log multi_block_kernel configuration
-            if (stream_synchronous) CubLog("Invoking multi_block_kernel<<<%d, %d, 0, %lld>>>(), %d items per thread, %d SM occupancy\n",
-                multi_block_grid_size, multi_block_dispatch_params.block_threads, (long long) stream, multi_block_dispatch_params.items_per_thread, multi_sm_occupancy);
-
-            // Invoke multi_block_kernel
-            multi_block_kernel<<<multi_block_grid_size, multi_block_dispatch_params.block_threads, 0, stream>>>(
-                d_in,
-                d_out,
-                d_tile_status,
-                reduction_op,
-                identity,
-                num_items,
-                queue);
-
-            // Sync the stream if specified
-#ifndef __CUDA_ARCH__
-            if (stream_synchronous && CubDebug(error = cudaStreamSynchronize(stream))) break;
-#else
-            if (stream_synchronous && CubDebug(error = cudaDeviceSynchronize())) break;
-#endif
-        }
-        while (0);
-
-        return error;
-
-#endif  // CUB_RUNTIME_ENABLED
-    }
-
-
-
-    /**
-     * Internal scan dispatch routine for using default tuning policies
-     */
-    template <
-        typename                    InputIteratorRA,                ///< Random-access iterator type for input (may be a simple pointer type)
-        typename                    OutputIteratorRA,               ///< Random-access iterator type for output (may be a simple pointer type)
-        typename                    ReductionOp,                         ///< Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-        typename                    Identity,                       ///< Identity value type (cub::NullType for inclusive scans)
-        typename                    SizeT>                          ///< Integer type used for global array indexing
-    __host__ __device__ __forceinline__
-    static cudaError_t Dispatch(
-        void                        *d_temp_storage,                ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
-        size_t                      &temp_storage_bytes,            ///< [in,out] Size in bytes of \p d_temp_storage allocation.
-        InputIteratorRA             d_in,                           ///< [in] Iterator pointing to scan input
-        OutputIteratorRA            d_out,                          ///< [in] Iterator pointing to scan output
-        ReductionOp                      reduction_op,                        ///< [in] Binary scan operator
-        Identity                    identity,                       ///< [in] Identity element
-        SizeT                       num_items,                      ///< [in] Total number of items to scan
-        cudaStream_t                stream              = 0,        ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
-        bool                        stream_synchronous  = false)    ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  Default is \p false.
-    {
-        // Data type
-        typedef typename std::iterator_traits<InputIteratorRA>::value_type T;
-
-        // Tuning polices for the PTX architecture that will get dispatched to
-        typedef PtxDefaultPolicies<T, SizeT> PtxDefaultPolicies;
-        typedef typename PtxDefaultPolicies::MultiBlockPolicy MultiBlockPolicy;
-
-        cudaError error = cudaSuccess;
-        do
-        {
-            // Declare dispatch parameters
-            KernelDispachParams multi_block_dispatch_params;
-
-#ifdef __CUDA_ARCH__
-            // We're on the device, so initialize the dispatch parameters with the PtxDefaultPolicies directly
-            multi_block_dispatch_params.Init<MultiBlockPolicy>();
-#else
-            // We're on the host, so lookup and initialize the dispatch parameters with the policies that match the device's PTX version
-            int ptx_version;
-            if (CubDebug(error = PtxVersion(ptx_version))) break;
-            PtxDefaultPolicies::InitDispatchParams(ptx_version, multi_block_dispatch_params);
-#endif
-
-            Dispatch(
-                d_temp_storage,
-                temp_storage_bytes,
-                InitScanKernel<T, SizeT>,
-                MultiBlockScanKernel<MultiBlockPolicy, InputIteratorRA, OutputIteratorRA, T, ReductionOp, Identity, SizeT>,
-                multi_block_dispatch_params,
-                d_in,
-                d_out,
-                reduction_op,
-                identity,
-                num_items,
-                stream,
-                stream_synchronous);
-
-            if (CubDebug(error)) break;
-        }
-        while (0);
-
-        return error;
-    }
-
-    #endif // DOXYGEN_SHOULD_SKIP_THIS
-
-
-    /******************************************************************//**
-     * Interface
-     *********************************************************************/
-
-
-    /**
-     * \brief Computes device-wide reductions of consecutive values whose corresponding keys are equal.
-     *
-     * The resulting output lists of value-aggregates and their corresponding keys are compacted.
-     *
-     * \devicestorage
-     *
-     * \tparam KeyInputIteratorRA       <b>[inferred]</b> Random-access input iterator type for keys input (may be a simple pointer type)
-     * \tparam KeyOutputIteratorRA      <b>[inferred]</b> Random-access output iterator type for keys output (may be a simple pointer type)
-     * \tparam ValueInputIteratorRA     <b>[inferred]</b> Random-access input iterator type for values input (may be a simple pointer type)
-     * \tparam ValueOutputIteratorRA    <b>[inferred]</b> Random-access output iterator type for values output (may be a simple pointer type)
-     * \tparam ReductionOp              <b>[inferred]</b> Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>, where \p T is the value type of \p ValueInputIteratorRA
-     */
-    template <
-        typename                KeyInputIteratorRA,
-        typename                KeyOutputIteratorRA,
-        typename                ValueInputIteratorRA,
-        typename                ValueOutputIteratorRA,
-        typename                ReductionOp>
-    __host__ __device__ __forceinline__
-    static cudaError_t ReduceValues(
-        void                    *d_temp_storage,                ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
-        size_t                  &temp_storage_bytes,            ///< [in,out] Size in bytes of \p d_temp_storage allocation.
-        KeyInputIteratorRA      d_keys_in,                      ///< [in] Key input data
-        KeyOutputIteratorRA     d_keys_out,                     ///< [out] Key output data (compacted)
-        ValueInputIteratorRA    d_values_in,                    ///< [in] Value input data
-        ValueOutputIteratorRA   d_values_out,                   ///< [out] Value output data (compacted)
-        int                     num_items,                      ///< [in] Total number of input pairs
-        ReductionOp             reduction_op,                   ///< [in] Binary value reduction operator
-        cudaStream_t            stream              = 0,        ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
-        bool                    stream_synchronous  = false)    ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  May cause significant slowdown.  Default is \p false.
-    {
-        return Dispatch(d_temp_storage, temp_storage_bytes, d_keys_in, d_keys_out, d_values_in, d_values_out, reduction_op, num_items, stream, stream_synchronous);
-    }
-
-
-    /**
-     * \brief Computes device-wide sums of consecutive values whose corresponding keys are equal.
-     *
-     * The resulting output lists of value-aggregates and their corresponding keys are compacted.
-     *
-     * \devicestorage
-     *
-     * \tparam KeyInputIteratorRA       <b>[inferred]</b> Random-access input iterator type for keys input (may be a simple pointer type)
-     * \tparam KeyOutputIteratorRA      <b>[inferred]</b> Random-access output iterator type for keys output (may be a simple pointer type)
-     * \tparam ValueInputIteratorRA     <b>[inferred]</b> Random-access input iterator type for values input (may be a simple pointer type)
-     * \tparam ValueOutputIteratorRA    <b>[inferred]</b> Random-access output iterator type for values output (may be a simple pointer type)
-     * \tparam ReductionOp              <b>[inferred]</b> Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>, where \p T is the value type of \p ValueInputIteratorRA
-     */
-    template <
-        typename                KeyInputIteratorRA,
-        typename                KeyOutputIteratorRA,
-        typename                ValueInputIteratorRA,
-        typename                ValueOutputIteratorRA>
-    __host__ __device__ __forceinline__
-    static cudaError_t SumValues(
-        void                    *d_temp_storage,                ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
-        size_t                  &temp_storage_bytes,            ///< [in,out] Size in bytes of \p d_temp_storage allocation.
-        KeyInputIteratorRA      d_keys_in,                      ///< [in] Key input data
-        KeyOutputIteratorRA     d_keys_out,                     ///< [in] Key output data (compacted)
-        ValueInputIteratorRA    d_values_in,                    ///< [in] Value input data
-        ValueOutputIteratorRA   d_values_out,                   ///< [in] Value output data (compacted)
-        int                     num_items,                      ///< [in] Total number of input pairs
-        cudaStream_t            stream              = 0,        ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
-        bool                    stream_synchronous  = false)    ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  May cause significant slowdown.  Default is \p false.
-    {
-        return ReduceValues(d_temp_storage, temp_storage_bytes, d_keys_in, d_keys_out, d_values_in, d_values_out, cub::Sum(), num_items, stream, stream_synchronous);
-    }
-
-
-    /**
-     * \brief Computes the "run-length" of each group of consecutive, equal-valued keys.
-     *
-     * The resulting output lists of run-length counts and their corresponding keys are compacted.
-     *
-     * \devicestorage
-     *
-     * \tparam KeyInputIteratorRA       <b>[inferred]</b> Random-access input iterator type for keys input (may be a simple pointer type)
-     * \tparam KeyOutputIteratorRA      <b>[inferred]</b> Random-access output iterator type for keys output (may be a simple pointer type)
-     * \tparam CountOutputIteratorRA    <b>[inferred]</b> Random-access output iterator type for output of key-counts whose value type must be convertible to an integer type (may be a simple pointer type)
-     */
-    template <
-        typename                KeyInputIteratorRA,
-        typename                KeyOutputIteratorRA,
-        typename                CountOutputIteratorRA>
-    __host__ __device__ __forceinline__
-    static cudaError_t RunLengths(
-        void                    *d_temp_storage,                ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
-        size_t                  &temp_storage_bytes,            ///< [in,out] Size in bytes of \p d_temp_storage allocation.
-        KeyInputIteratorRA      d_keys_in,                      ///< [in] Key input data
-        KeyOutputIteratorRA     d_keys_out,                     ///< [in] Key output data (compacted)
-        CountOutputIteratorRA   d_counts_out,                   ///< [in] Run-length counts output data (compacted)
-        int                     num_items,                      ///< [in] Total number of keys
-        cudaStream_t            stream              = 0,        ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
-        bool                    stream_synchronous  = false)    ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  May cause significant slowdown.  Default is \p false.
-    {
-        typedef typename std::iterator_traits<CountOutputIteratorRA>::value_type CountT;
-        return SumValues(d_temp_storage, temp_storage_bytes, d_keys_in, d_keys_out, ConstantIteratorRA<CountT>(1), d_counts_out, num_items, stream, stream_synchronous);
-    }
-
-
-    /**
-     * \brief Removes duplicates within each group of consecutive, equal-valued keys.  Only the first key from each group (and corresponding value) is kept.
-     *
-     * The resulting keys are compacted.
-     *
-     * \devicestorage
-     *
-     * \tparam KeyInputIteratorRA       <b>[inferred]</b> Random-access input iterator type for keys input (may be a simple pointer type)
-     * \tparam KeyOutputIteratorRA      <b>[inferred]</b> Random-access output iterator type for keys output (may be a simple pointer type)
-     * \tparam ValueInputIteratorRA     <b>[inferred]</b> Random-access input iterator type for values input (may be a simple pointer type)
-     * \tparam ValueOutputIteratorRA    <b>[inferred]</b> Random-access output iterator type for values output (may be a simple pointer type)
-     * \tparam ReductionOp              <b>[inferred]</b> Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>, where \p T is the value type of \p ValueInputIteratorRA
-     */
-    template <
-        typename                KeyInputIteratorRA,
-        typename                KeyOutputIteratorRA,
-        typename                ValueInputIteratorRA,
-        typename                ValueOutputIteratorRA,
-        typename                ReductionOp>
-    __host__ __device__ __forceinline__
-    static cudaError_t Unique(
-        void                    *d_temp_storage,                ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
-        size_t                  &temp_storage_bytes,            ///< [in,out] Size in bytes of \p d_temp_storage allocation.
-        KeyInputIteratorRA      d_keys_in,                      ///< [in] Key input data
-        KeyOutputIteratorRA     d_keys_out,                     ///< [out] Key output data (compacted)
-        ValueInputIteratorRA    d_values_in,                    ///< [in] Value input data
-        ValueOutputIteratorRA   d_values_out,                   ///< [out] Value output data (compacted)
-        int                     num_items,                      ///< [in] Total number of input pairs
-        cudaStream_t            stream              = 0,        ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
-        bool                    stream_synchronous  = false)    ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  May cause significant slowdown.  Default is \p false.
-    {
-        return Dispatch(d_temp_storage, temp_storage_bytes, d_keys_in, d_keys_out, d_values_in, d_values_out, reduction_op, num_items, stream, stream_synchronous);
-    }
-
-
-
-};
-
-
-/** @} */       // DeviceModule
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
-
-
diff --git a/lib/kokkos/TPL/cub/device/device_reorder.cuh b/lib/kokkos/TPL/cub/device/device_reorder.cuh
deleted file mode 100644
index cba3bb48f1..0000000000
--- a/lib/kokkos/TPL/cub/device/device_reorder.cuh
+++ /dev/null
@@ -1,550 +0,0 @@
-
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- *
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- *
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * cub::DeviceReorder provides device-wide operations for partitioning and filtering lists of items residing within global memory.
- */
-
-#pragma once
-
-#include <stdio.h>
-#include <iterator>
-
-#include "device_scan.cuh"
-#include "block/block_partition_tiles.cuh"
-#include "../grid/grid_queue.cuh"
-#include "../util_debug.cuh"
-#include "../util_device.cuh"
-#include "../util_vector.cuh"
-#include "../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-/******************************************************************************
- * Kernel entry points
- *****************************************************************************/
-
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-/**
- * Partition kernel entry point (multi-block)
- */
-template <
-    typename    BlockPartitionTilesPolicy,  ///< Tuning policy for cub::BlockPartitionTiles abstraction
-    typename    InputIteratorRA,            ///< Random-access iterator type for input (may be a simple pointer type)
-    typename    OutputIteratorRA,           ///< Random-access iterator type for output (may be a simple pointer type)
-    typename    LengthOutputIterator,       ///< Output iterator type for recording the length of the first partition (may be a simple pointer type)
-    typename    PredicateOp,                ///< Unary predicate operator indicating membership in the first partition type having member <tt>bool operator()(const T &val)</tt>
-    typename    SizeT>                      ///< Integer type used for global array indexing
-__launch_bounds__ (int(BlockPartitionTilesPolicy::BLOCK_THREADS))
-__global__ void PartitionKernel(
-    InputIteratorRA                                                                         d_in,               ///< Input data
-    OutputIteratorRA                                                                        d_out,              ///< Output data
-    LengthOutputIterator                                                                    d_partition_length, ///< Number of items in the first partition
-    ScanTileDescriptor<PartitionScanTuple<SizeT, BlockPartitionTilesPolicy::PARTITOINS> >   *d_tile_status,     ///< Global list of tile status
-    PredicateOp                                                                             pred_op,            ///< Unary predicate operator indicating membership in the first partition
-    SizeT                                                                                   num_items,          ///< Total number of input items for the entire problem
-    int                                                                                     num_tiles,          ///< Totla number of intut tiles for the entire problem
-    GridQueue<int>                                                                          queue)              ///< Descriptor for performing dynamic mapping of tile data to thread blocks
-{
-    enum
-    {
-        TILE_STATUS_PADDING = PtxArchProps::WARP_THREADS,
-    };
-
-    typedef PartitionScanTuple<SizeT, BlockPartitionTilesPolicy::PARTITOINS> PartitionScanTuple;
-
-    // Thread block type for scanning input tiles
-    typedef BlockPartitionTiles<
-        BlockPartitionTilesPolicy,
-        InputIteratorRA,
-        OutputIteratorRA,
-        PredicateOp,
-        SizeT> BlockPartitionTilesT;
-
-    // Shared memory for BlockPartitionTiles
-    __shared__ typename BlockPartitionTilesT::TempStorage temp_storage;
-
-    // Process tiles
-    PartitionScanTuple  partition_ends;     // Ending offsets for partitions (one-after)
-    bool                is_last_tile;       // Whether or not this block handled the last tile (i.e., partition_ends is valid for the entire input)
-    BlockPartitionTilesT(temp_storage, d_in, d_out, d_tile_status + TILE_STATUS_PADDING, pred_op, num_items).ConsumeTiles(
-        queue,
-        num_tiles,
-        partition_ends,
-        is_last_tile);
-
-    // Record the length of the first partition
-    if (is_last_tile && (threadIdx.x == 0))
-    {
-        *d_partition_length = partition_ends.x;
-    }
-}
-
-
-#endif // DOXYGEN_SHOULD_SKIP_THIS
-
-
-
-/******************************************************************************
- * DeviceReorder
- *****************************************************************************/
-
-/**
- * \addtogroup DeviceModule
- * @{
- */
-
-/**
- * \brief DeviceReorder provides device-wide operations for partitioning and filtering lists of items residing within global memory
- */
-struct DeviceReorder
-{
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-    /******************************************************************************
-     * Constants and typedefs
-     ******************************************************************************/
-
-    /// Generic structure for encapsulating dispatch properties.  Mirrors the constants within BlockPartitionTilesPolicy.
-    struct KernelDispachParams
-    {
-        int                     block_threads;
-        int                     items_per_thread;
-        BlockScanAlgorithm      scan_algorithm;
-        int                     tile_size;
-
-        template <typename BlockPartitionTilesPolicy>
-        __host__ __device__ __forceinline__
-        void Init()
-        {
-            block_threads               = BlockPartitionTilesPolicy::BLOCK_THREADS;
-            items_per_thread            = BlockPartitionTilesPolicy::ITEMS_PER_THREAD;
-            scan_algorithm              = BlockPartitionTilesPolicy::SCAN_ALGORITHM;
-            tile_size                   = block_threads * items_per_thread;
-        }
-    };
-
-
-    /******************************************************************************
-     * Tuning policies
-     ******************************************************************************/
-
-
-    /// Specializations of tuned policy types for different PTX architectures
-    template <
-        int         PARTITIONS,
-        typename    T,
-        typename    SizeT,
-        int         ARCH>
-    struct TunedPolicies;
-
-    /// SM35 tune
-    template <int PARTITIONS, typename T, typename SizeT>
-    struct TunedPolicies<PARTITIONS, T, SizeT, 350>
-    {
-        enum {
-            NOMINAL_4B_ITEMS_PER_THREAD = 16,
-            ITEMS_PER_THREAD            = CUB_MIN(NOMINAL_4B_ITEMS_PER_THREAD, CUB_MAX(1, (NOMINAL_4B_ITEMS_PER_THREAD * 4 / sizeof(T)))),
-        };
-
-        typedef BlockPartitionTilesPolicy<PARTITIONS, 128, ITEMS_PER_THREAD, LOAD_LDG, BLOCK_SCAN_RAKING_MEMOIZE> PartitionPolicy;
-    };
-
-    /// SM30 tune
-    template <int PARTITIONS, typename T, typename SizeT>
-    struct TunedPolicies<PARTITIONS, T, SizeT, 300>
-    {
-        enum {
-            NOMINAL_4B_ITEMS_PER_THREAD = 9,
-            ITEMS_PER_THREAD            = CUB_MIN(NOMINAL_4B_ITEMS_PER_THREAD, CUB_MAX(1, (NOMINAL_4B_ITEMS_PER_THREAD * 4 / sizeof(T)))),
-        };
-
-        typedef BlockPartitionTilesPolicy<PARTITIONS, 256, ITEMS_PER_THREAD, LOAD_DEFAULT, BLOCK_SCAN_RAKING_MEMOIZE> PartitionPolicy;
-    };
-
-    /// SM20 tune
-    template <int PARTITIONS, typename T, typename SizeT>
-    struct TunedPolicies<PARTITIONS, T, SizeT, 200>
-    {
-        enum {
-            NOMINAL_4B_ITEMS_PER_THREAD = 15,
-            ITEMS_PER_THREAD            = CUB_MIN(NOMINAL_4B_ITEMS_PER_THREAD, CUB_MAX(1, (NOMINAL_4B_ITEMS_PER_THREAD * 4 / sizeof(T)))),
-        };
-
-        typedef BlockPartitionTilesPolicy<PARTITIONS, 128, ITEMS_PER_THREAD, LOAD_DEFAULT, BLOCK_SCAN_RAKING_MEMOIZE> PartitionPolicy;
-    };
-
-    /// SM10 tune
-    template <int PARTITIONS, typename T, typename SizeT>
-    struct TunedPolicies<PARTITIONS, T, SizeT, 100>
-    {
-        enum {
-            NOMINAL_4B_ITEMS_PER_THREAD = 7,
-            ITEMS_PER_THREAD            = CUB_MIN(NOMINAL_4B_ITEMS_PER_THREAD, CUB_MAX(1, (NOMINAL_4B_ITEMS_PER_THREAD * 4 / sizeof(T)))),
-        };
-        typedef BlockPartitionTilesPolicy<PARTITIONS, 128, ITEMS_PER_THREAD, LOAD_DEFAULT, BLOCK_SCAN_RAKING> PartitionPolicy;
-    };
-
-
-    /// Tuning policy for the PTX architecture that DevicePartition operations will get dispatched to
-    template <int PARTITIONS, typename T, typename SizeT>
-    struct PtxDefaultPolicies
-    {
-        static const int PTX_TUNE_ARCH =   (CUB_PTX_ARCH >= 350) ?
-                                                350 :
-                                                (CUB_PTX_ARCH >= 300) ?
-                                                    300 :
-                                                    (CUB_PTX_ARCH >= 200) ?
-                                                        200 :
-                                                        100;
-
-        // Tuned policy set for the current PTX compiler pass
-        typedef TunedPolicies<PARTITIONS, T, SizeT, PTX_TUNE_ARCH> PtxTunedPolicies;
-
-        // PartitionPolicy that opaquely derives from the specialization corresponding to the current PTX compiler pass
-        struct PartitionPolicy : PtxTunedPolicies::PartitionPolicy {};
-
-        /**
-         * Initialize dispatch params with the policies corresponding to the PTX assembly we will use
-         */
-        static void InitDispatchParams(int ptx_version, KernelDispachParams &scan_dispatch_params)
-        {
-            if (ptx_version >= 350)
-            {
-                typedef TunedPolicies<PARTITIONS, T, SizeT, 350> TunedPolicies;
-                scan_dispatch_params.Init<typename TunedPolicies::PartitionPolicy>();
-            }
-            else if (ptx_version >= 300)
-            {
-                typedef TunedPolicies<PARTITIONS, T, SizeT, 300> TunedPolicies;
-                scan_dispatch_params.Init<typename TunedPolicies::PartitionPolicy>();
-            }
-            else if (ptx_version >= 200)
-            {
-                typedef TunedPolicies<PARTITIONS, T, SizeT, 200> TunedPolicies;
-                scan_dispatch_params.Init<typename TunedPolicies::PartitionPolicy>();
-            }
-            else
-            {
-                typedef TunedPolicies<PARTITIONS, T, SizeT, 100> TunedPolicies;
-                scan_dispatch_params.Init<typename TunedPolicies::PartitionPolicy>();
-            }
-        }
-    };
-
-
-    /******************************************************************************
-     * Utility methods
-     ******************************************************************************/
-
-    /**
-     * Internal dispatch routine
-     */
-    template <
-        typename                    ScanInitKernelPtr,              ///< Function type of cub::ScanInitKernel
-        typename                    PartitionKernelPtr,             ///< Function type of cub::PartitionKernel
-        typename                    InputIteratorRA,                ///< Random-access iterator type for input (may be a simple pointer type)
-        typename                    OutputIteratorRA,               ///< Random-access iterator type for output (may be a simple pointer type)
-        typename                    LengthOutputIterator,           ///< Output iterator type for recording the length of the first partition (may be a simple pointer type)
-        typename                    PredicateOp,                    ///< Unary predicate operator indicating membership in the first partition type having member <tt>bool operator()(const T &val)</tt>
-        typename                    SizeT>                          ///< Integer type used for global array indexing
-    __host__ __device__ __forceinline__
-    static cudaError_t Dispatch(
-        int                         ptx_version,                    ///< [in] PTX version
-        void                        *d_temp_storage,                ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
-        size_t                      &temp_storage_bytes,            ///< [in,out] Size in bytes of \p d_temp_storage allocation.
-        ScanInitKernelPtr           init_kernel,                    ///< [in] Kernel function pointer to parameterization of cub::PartitionInitKernel
-        PartitionKernelPtr          partition_kernel,               ///< [in] Kernel function pointer to parameterization of cub::PartitionKernel
-        KernelDispachParams         &scan_dispatch_params,          ///< [in] Dispatch parameters that match the policy that \p partition_kernel was compiled for
-        InputIteratorRA             d_in,                           ///< [in] Iterator pointing to scan input
-        OutputIteratorRA            d_out,                          ///< [in] Iterator pointing to scan output
-        LengthOutputIterator        d_partition_length,                 ///< [out] Output iterator referencing the location where the pivot offset (i.e., the length of the first partition) is to be recorded
-        PredicateOp                 pred_op,                        ///< [in] Unary predicate operator indicating membership in the first partition
-        SizeT                       num_items,                      ///< [in] Total number of items to partition
-        cudaStream_t                stream              = 0,        ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
-        bool                        stream_synchronous  = false)    ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  Default is \p false.
-    {
-
-#ifndef CUB_RUNTIME_ENABLED
-
-        // Kernel launch not supported from this device
-        return CubDebug(cudaErrorNotSupported);
-
-#else
-
-        enum
-        {
-            TILE_STATUS_PADDING = 32,
-        };
-
-        // Data type
-        typedef typename std::iterator_traits<InputIteratorRA>::value_type T;
-
-        // Scan tuple type and tile status descriptor type
-        typedef typename VectorHelper<SizeT, 2>::Type ScanTuple;
-        typedef ScanTileDescriptor<ScanTuple> ScanTileDescriptorT;
-
-        cudaError error = cudaSuccess;
-        do
-        {
-            // Number of input tiles
-            int num_tiles = (num_items + scan_dispatch_params.tile_size - 1) / scan_dispatch_params.tile_size;
-
-            // Temporary storage allocation requirements
-            void* allocations[2];
-            size_t allocation_sizes[2] =
-            {
-                (num_tiles + TILE_STATUS_PADDING) * sizeof(ScanTileDescriptorT),      // bytes needed for tile status descriptors
-                GridQueue<int>::AllocationSize()                                            // bytes needed for grid queue descriptor
-            };
-
-            // Alias temporaries (or set the necessary size of the storage allocation)
-            if (CubDebug(error = AliasTemporaries(d_temp_storage, temp_storage_bytes, allocations, allocation_sizes))) break;
-
-            // Return if the caller is simply requesting the size of the storage allocation
-            if (d_temp_storage == NULL)
-                return cudaSuccess;
-
-            // Global list of tile status
-            ScanTileDescriptorT *d_tile_status = (ScanTileDescriptorT*) allocations[0];
-
-            // Grid queue descriptor
-            GridQueue<int> queue(allocations[1]);
-
-            // Log init_kernel configuration
-            int init_kernel_threads = 128;
-            int init_grid_size = (num_tiles + init_kernel_threads - 1) / init_kernel_threads;
-            if (stream_synchronous) CubLog("Invoking init_kernel<<<%d, %d, 0, %lld>>>()\n", init_grid_size, init_kernel_threads, (long long) stream);
-
-            // Invoke init_kernel to initialize tile descriptors and queue descriptors
-            init_kernel<<<init_grid_size, init_kernel_threads, 0, stream>>>(
-                queue,
-                d_tile_status,
-                num_tiles);
-
-            // Sync the stream if specified
-            if (stream_synchronous && (CubDebug(error = SyncStream(stream)))) break;
-
-            // Get grid size for multi-block kernel
-            int scan_grid_size;
-            int multi_sm_occupancy = -1;
-            if (ptx_version < 200)
-            {
-                // We don't have atomics (or don't have fast ones), so just assign one
-                // block per tile (limited to 65K tiles)
-                scan_grid_size = num_tiles;
-            }
-            else
-            {
-                // We have atomics and can thus reuse blocks across multiple tiles using a queue descriptor.
-                // Get GPU id
-                int device_ordinal;
-                if (CubDebug(error = cudaGetDevice(&device_ordinal))) break;
-
-                // Get SM count
-                int sm_count;
-                if (CubDebug(error = cudaDeviceGetAttribute (&sm_count, cudaDevAttrMultiProcessorCount, device_ordinal))) break;
-
-                // Get a rough estimate of partition_kernel SM occupancy based upon the maximum SM occupancy of the targeted PTX architecture
-                multi_sm_occupancy = CUB_MIN(
-                    ArchProps<CUB_PTX_ARCH>::MAX_SM_THREADBLOCKS,
-                    ArchProps<CUB_PTX_ARCH>::MAX_SM_THREADS / scan_dispatch_params.block_threads);
-
-#ifndef __CUDA_ARCH__
-                // We're on the host, so come up with a
-                Device device_props;
-                if (CubDebug(error = device_props.Init(device_ordinal))) break;
-
-                if (CubDebug(error = device_props.MaxSmOccupancy(
-                    multi_sm_occupancy,
-                    partition_kernel,
-                    scan_dispatch_params.block_threads))) break;
-#endif
-                // Get device occupancy for partition_kernel
-                int scan_occupancy = multi_sm_occupancy * sm_count;
-
-                // Get grid size for partition_kernel
-                scan_grid_size = (num_tiles < scan_occupancy) ?
-                    num_tiles :                 // Not enough to fill the device with threadblocks
-                    scan_occupancy;      // Fill the device with threadblocks
-            }
-
-            // Log partition_kernel configuration
-            if (stream_synchronous) CubLog("Invoking partition_kernel<<<%d, %d, 0, %lld>>>(), %d items per thread, %d SM occupancy\n",
-                scan_grid_size, scan_dispatch_params.block_threads, (long long) stream, scan_dispatch_params.items_per_thread, multi_sm_occupancy);
-
-            // Invoke partition_kernel
-            partition_kernel<<<scan_grid_size, scan_dispatch_params.block_threads, 0, stream>>>(
-                d_in,
-                d_out,
-                d_partition_length,
-                d_tile_status,
-                pred_op,
-                num_items,
-                num_tiles,
-                queue);
-
-            // Sync the stream if specified
-            if (stream_synchronous && (CubDebug(error = SyncStream(stream)))) break;
-        }
-        while (0);
-
-        return error;
-
-#endif  // CUB_RUNTIME_ENABLED
-    }
-
-
-
-    /**
-     * Internal partition dispatch routine for using default tuning policies
-     */
-    template <
-        typename                    PARTITIONS,                     ///< Number of partitions we are keeping
-        typename                    InputIteratorRA,                ///< Random-access iterator type for input (may be a simple pointer type)
-        typename                    OutputIteratorRA,               ///< Random-access iterator type for output (may be a simple pointer type)
-        typename                    LengthOutputIterator,           ///< Output iterator type for recording the length of the first partition (may be a simple pointer type)
-        typename                    PredicateOp,                    ///< Unary predicate operator indicating membership in the first partition type having member <tt>bool operator()(const T &val)</tt>
-        typename                    SizeT>                          ///< Integer type used for global array indexing
-    __host__ __device__ __forceinline__
-    static cudaError_t Dispatch(
-        void                        *d_temp_storage,                ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
-        size_t                      &temp_storage_bytes,            ///< [in,out] Size in bytes of \p d_temp_storage allocation.
-        InputIteratorRA             d_in,                           ///< [in] Iterator pointing to input items
-        OutputIteratorRA            d_out,                          ///< [in] Iterator pointing to output items
-        LengthOutputIterator        d_partition_length,             ///< [out] Output iterator referencing the location where the pivot offset (i.e., the length of the first partition) is to be recorded
-        PredicateOp                 pred_op,                        ///< [in] Unary predicate operator indicating membership in the first partition
-        SizeT                       num_items,                      ///< [in] Total number of items to partition
-        cudaStream_t                stream              = 0,        ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
-        bool                        stream_synchronous  = false)    ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  Default is \p false.
-    {
-        // Data type
-        typedef typename std::iterator_traits<InputIteratorRA>::value_type T;
-
-        // Tuning polices
-        typedef PtxDefaultPolicies<PARTITIONS, T, SizeT>        PtxDefaultPolicies;     // Wrapper of default kernel policies
-        typedef typename PtxDefaultPolicies::PartitionPolicy    PartitionPolicy;        // Partition kernel policy
-
-        cudaError error = cudaSuccess;
-        do
-        {
-            // Declare dispatch parameters
-            KernelDispachParams scan_dispatch_params;
-
-            int ptx_version;
-#ifdef __CUDA_ARCH__
-            // We're on the device, so initialize the dispatch parameters with the PtxDefaultPolicies directly
-            scan_dispatch_params.Init<PartitionPolicy>();
-            ptx_version = CUB_PTX_ARCH;
-#else
-            // We're on the host, so lookup and initialize the dispatch parameters with the policies that match the device's PTX version
-            if (CubDebug(error = PtxVersion(ptx_version))) break;
-            PtxDefaultPolicies::InitDispatchParams(ptx_version, scan_dispatch_params);
-#endif
-
-            Dispatch(
-                ptx_version,
-                d_temp_storage,
-                temp_storage_bytes,
-                ScanInitKernel<T, SizeT>,
-                PartitionKernel<PartitionPolicy, InputIteratorRA, OutputIteratorRA, LengthOutputIterator, PredicateOp, SizeT>,
-                scan_dispatch_params,
-                d_in,
-                d_out,
-                d_partition_length,
-                pred_op,
-                num_items,
-                stream,
-                stream_synchronous);
-
-            if (CubDebug(error)) break;
-        }
-        while (0);
-
-        return error;
-    }
-
-    #endif // DOXYGEN_SHOULD_SKIP_THIS
-
-
-    /**
-     * \brief Splits a list of input items into two partitions within the given output list using the specified predicate.  The relative ordering of inputs is not necessarily preserved.
-     *
-     * An item \p val is placed in the first partition if <tt>pred_op(val) == true</tt>, otherwise
-     * it is placed in the second partition.  The offset of the partitioning pivot (equivalent to
-     * the total length of the first partition as well as the starting offset of the second), is
-     * recorded to \p d_partition_length.
-     *
-     * The length of the output referenced by \p d_out is assumed to be the same as that of \p d_in.
-     *
-     * \devicestorage
-     *
-     * \tparam InputIteratorRA      <b>[inferred]</b> Random-access iterator type for input (may be a simple pointer type)
-     * \tparam OutputIteratorRA     <b>[inferred]</b> Random-access iterator type for output (may be a simple pointer type)
-     * \tparam LengthOutputIterator <b>[inferred]</b> Random-access iterator type for output (may be a simple pointer type)
-     * \tparam PredicateOp          <b>[inferred]</b> Unary predicate operator indicating membership in the first partition type having member <tt>bool operator()(const T &val)</tt>
-     */
-    template <
-        typename                InputIteratorRA,
-        typename                OutputIteratorRA,
-        typename                LengthOutputIterator,
-        typename                PredicateOp>
-    __host__ __device__ __forceinline__
-    static cudaError_t Partition(
-        void                    *d_temp_storage,                ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
-        size_t                  &temp_storage_bytes,            ///< [in,out] Size in bytes of \p d_temp_storage allocation.
-        InputIteratorRA         d_in,                           ///< [in] Iterator pointing to input items
-        OutputIteratorRA        d_out,                          ///< [in] Iterator pointing to output items
-        LengthOutputIterator    d_pivot_offset,                 ///< [out] Output iterator referencing the location where the pivot offset is to be recorded
-        PredicateOp             pred_op,                        ///< [in] Unary predicate operator indicating membership in the first partition
-        int                     num_items,                      ///< [in] Total number of items to partition
-        cudaStream_t            stream              = 0,        ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
-        bool                    stream_synchronous  = false)    ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  May cause significant slowdown.  Default is \p false.
-    {
-        typedef typename std::iterator_traits<InputIteratorRA>::value_type T;
-        return Dispatch(d_temp_storage, temp_storage_bytes, d_in, d_out, Sum(), T(), num_items, stream, stream_synchronous);
-    }
-
-
-};
-
-
-/** @} */       // DeviceModule
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
-
-
diff --git a/lib/kokkos/TPL/cub/device/device_scan.cuh b/lib/kokkos/TPL/cub/device/device_scan.cuh
deleted file mode 100644
index c0640c857e..0000000000
--- a/lib/kokkos/TPL/cub/device/device_scan.cuh
+++ /dev/null
@@ -1,812 +0,0 @@
-
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- *
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- *
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * cub::DeviceScan provides operations for computing a device-wide, parallel prefix scan across data items residing within global memory.
- */
-
-#pragma once
-
-#include <stdio.h>
-#include <iterator>
-
-#include "block/block_scan_tiles.cuh"
-#include "../thread/thread_operators.cuh"
-#include "../grid/grid_queue.cuh"
-#include "../util_debug.cuh"
-#include "../util_device.cuh"
-#include "../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-/******************************************************************************
- * Kernel entry points
- *****************************************************************************/
-
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-
-/**
- * Initialization kernel for tile status initialization (multi-block)
- */
-template <
-    typename T,                                     ///< Scan value type
-    typename SizeT>                                 ///< Integer type used for global array indexing
-__global__ void ScanInitKernel(
-    GridQueue<SizeT>            grid_queue,         ///< [in] Descriptor for performing dynamic mapping of input tiles to thread blocks
-    ScanTileDescriptor<T>       *d_tile_status,     ///< [out] Tile status words
-    int                         num_tiles)          ///< [in] Number of tiles
-{
-    typedef ScanTileDescriptor<T> ScanTileDescriptorT;
-
-    enum
-    {
-        TILE_STATUS_PADDING = PtxArchProps::WARP_THREADS,
-    };
-
-    // Reset queue descriptor
-    if ((blockIdx.x == 0) && (threadIdx.x == 0)) grid_queue.ResetDrain(num_tiles);
-
-    // Initialize tile status
-    int tile_offset = (blockIdx.x * blockDim.x) + threadIdx.x;
-    if (tile_offset < num_tiles)
-    {
-        // Not-yet-set
-        d_tile_status[TILE_STATUS_PADDING + tile_offset].status = SCAN_TILE_INVALID;
-    }
-
-    if ((blockIdx.x == 0) && (threadIdx.x < TILE_STATUS_PADDING))
-    {
-        // Padding
-        d_tile_status[threadIdx.x].status = SCAN_TILE_OOB;
-    }
-}
-
-
-/**
- * Scan kernel entry point (multi-block)
- */
-template <
-    typename    BlockScanTilesPolicy,           ///< Tuning policy for cub::BlockScanTiles abstraction
-    typename    InputIteratorRA,                ///< Random-access iterator type for input (may be a simple pointer type)
-    typename    OutputIteratorRA,               ///< Random-access iterator type for output (may be a simple pointer type)
-    typename    T,                              ///< The scan data type
-    typename    ScanOp,                         ///< Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-    typename    Identity,                       ///< Identity value type (cub::NullType for inclusive scans)
-    typename    SizeT>                          ///< Integer type used for global array indexing
-__launch_bounds__ (int(BlockScanTilesPolicy::BLOCK_THREADS))
-__global__ void ScanKernel(
-    InputIteratorRA             d_in,           ///< Input data
-    OutputIteratorRA            d_out,          ///< Output data
-    ScanTileDescriptor<T>       *d_tile_status, ///< Global list of tile status
-    ScanOp                      scan_op,        ///< Binary scan operator
-    Identity                    identity,       ///< Identity element
-    SizeT                       num_items,      ///< Total number of scan items for the entire problem
-    GridQueue<int>              queue)          ///< Descriptor for performing dynamic mapping of tile data to thread blocks
-{
-    enum
-    {
-        TILE_STATUS_PADDING = PtxArchProps::WARP_THREADS,
-    };
-
-    // Thread block type for scanning input tiles
-    typedef BlockScanTiles<
-        BlockScanTilesPolicy,
-        InputIteratorRA,
-        OutputIteratorRA,
-        ScanOp,
-        Identity,
-        SizeT> BlockScanTilesT;
-
-    // Shared memory for BlockScanTiles
-    __shared__ typename BlockScanTilesT::TempStorage temp_storage;
-
-    // Process tiles
-    BlockScanTilesT(temp_storage, d_in, d_out, scan_op, identity).ConsumeTiles(
-        num_items,
-        queue,
-        d_tile_status + TILE_STATUS_PADDING);
-}
-
-
-#endif // DOXYGEN_SHOULD_SKIP_THIS
-
-
-
-/******************************************************************************
- * DeviceScan
- *****************************************************************************/
-
-/**
- * \brief DeviceScan provides operations for computing a device-wide, parallel prefix scan across data items residing within global memory. ![](device_scan.png)
- * \ingroup DeviceModule
- *
- * \par Overview
- * Given a list of input elements and a binary reduction operator, a [<em>prefix scan</em>](http://en.wikipedia.org/wiki/Prefix_sum)
- * produces an output list where each element is computed to be the reduction
- * of the elements occurring earlier in the input list.  <em>Prefix sum</em>
- * connotes a prefix scan with the addition operator. The term \em inclusive indicates
- * that the <em>i</em><sup>th</sup> output reduction incorporates the <em>i</em><sup>th</sup> input.
- * The term \em exclusive indicates the <em>i</em><sup>th</sup> input is not incorporated into
- * the <em>i</em><sup>th</sup> output reduction.
- *
- * \par Usage Considerations
- * \cdp_class{DeviceScan}
- *
- * \par Performance
- *
- * \image html scan_perf.png
- *
- */
-struct DeviceScan
-{
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-    /******************************************************************************
-     * Constants and typedefs
-     ******************************************************************************/
-
-    /// Generic structure for encapsulating dispatch properties.  Mirrors the constants within BlockScanTilesPolicy.
-    struct KernelDispachParams
-    {
-        // Policy fields
-        int                     block_threads;
-        int                     items_per_thread;
-        BlockLoadAlgorithm      load_policy;
-        BlockStoreAlgorithm     store_policy;
-        BlockScanAlgorithm      scan_algorithm;
-
-        // Other misc
-        int                     tile_size;
-
-        template <typename BlockScanTilesPolicy>
-        __host__ __device__ __forceinline__
-        void Init()
-        {
-            block_threads               = BlockScanTilesPolicy::BLOCK_THREADS;
-            items_per_thread            = BlockScanTilesPolicy::ITEMS_PER_THREAD;
-            load_policy                 = BlockScanTilesPolicy::LOAD_ALGORITHM;
-            store_policy                = BlockScanTilesPolicy::STORE_ALGORITHM;
-            scan_algorithm              = BlockScanTilesPolicy::SCAN_ALGORITHM;
-
-            tile_size                   = block_threads * items_per_thread;
-        }
-
-        __host__ __device__ __forceinline__
-        void Print()
-        {
-            printf("%d, %d, %d, %d, %d",
-                block_threads,
-                items_per_thread,
-                load_policy,
-                store_policy,
-                scan_algorithm);
-        }
-
-    };
-
-
-    /******************************************************************************
-     * Tuning policies
-     ******************************************************************************/
-
-
-    /// Specializations of tuned policy types for different PTX architectures
-    template <
-        typename    T,
-        typename    SizeT,
-        int         ARCH>
-    struct TunedPolicies;
-
-    /// SM35 tune
-    template <typename T, typename SizeT>
-    struct TunedPolicies<T, SizeT, 350>
-    {
-        enum {
-            NOMINAL_4B_ITEMS_PER_THREAD = 16,
-            ITEMS_PER_THREAD            = CUB_MIN(NOMINAL_4B_ITEMS_PER_THREAD, CUB_MAX(1, (NOMINAL_4B_ITEMS_PER_THREAD * 4 / sizeof(T)))),
-        };
-
-        // ScanPolicy: GTX Titan: 29.1B items/s (232.4 GB/s) @ 48M 32-bit T
-        typedef BlockScanTilesPolicy<128, ITEMS_PER_THREAD,  BLOCK_LOAD_DIRECT, false, LOAD_LDG, BLOCK_STORE_WARP_TRANSPOSE, true, BLOCK_SCAN_RAKING_MEMOIZE> ScanPolicy;
-    };
-
-    /// SM30 tune
-    template <typename T, typename SizeT>
-    struct TunedPolicies<T, SizeT, 300>
-    {
-        enum {
-            NOMINAL_4B_ITEMS_PER_THREAD = 9,
-            ITEMS_PER_THREAD            = CUB_MIN(NOMINAL_4B_ITEMS_PER_THREAD, CUB_MAX(1, (NOMINAL_4B_ITEMS_PER_THREAD * 4 / sizeof(T)))),
-        };
-
-        typedef BlockScanTilesPolicy<256, ITEMS_PER_THREAD,  BLOCK_LOAD_WARP_TRANSPOSE, false, LOAD_DEFAULT, BLOCK_STORE_WARP_TRANSPOSE, false, BLOCK_SCAN_RAKING_MEMOIZE> ScanPolicy;
-    };
-
-    /// SM20 tune
-    template <typename T, typename SizeT>
-    struct TunedPolicies<T, SizeT, 200>
-    {
-        enum {
-            NOMINAL_4B_ITEMS_PER_THREAD = 15,
-            ITEMS_PER_THREAD            = CUB_MIN(NOMINAL_4B_ITEMS_PER_THREAD, CUB_MAX(1, (NOMINAL_4B_ITEMS_PER_THREAD * 4 / sizeof(T)))),
-        };
-
-        // ScanPolicy: GTX 580: 20.3B items/s (162.3 GB/s) @ 48M 32-bit T
-        typedef BlockScanTilesPolicy<128, ITEMS_PER_THREAD, BLOCK_LOAD_WARP_TRANSPOSE, false, LOAD_DEFAULT, BLOCK_STORE_WARP_TRANSPOSE, false, BLOCK_SCAN_RAKING_MEMOIZE> ScanPolicy;
-    };
-
-    /// SM10 tune
-    template <typename T, typename SizeT>
-    struct TunedPolicies<T, SizeT, 100>
-    {
-        enum {
-            NOMINAL_4B_ITEMS_PER_THREAD = 7,
-            ITEMS_PER_THREAD            = CUB_MIN(NOMINAL_4B_ITEMS_PER_THREAD, CUB_MAX(1, (NOMINAL_4B_ITEMS_PER_THREAD * 4 / sizeof(T)))),
-        };
-        typedef BlockScanTilesPolicy<128, ITEMS_PER_THREAD, BLOCK_LOAD_TRANSPOSE, false, LOAD_DEFAULT, BLOCK_STORE_TRANSPOSE, false, BLOCK_SCAN_RAKING> ScanPolicy;
-    };
-
-
-    /// Tuning policy for the PTX architecture that DeviceScan operations will get dispatched to
-    template <typename T, typename SizeT>
-    struct PtxDefaultPolicies
-    {
-        static const int PTX_TUNE_ARCH =   (CUB_PTX_ARCH >= 350) ?
-                                                350 :
-                                                (CUB_PTX_ARCH >= 300) ?
-                                                    300 :
-                                                    (CUB_PTX_ARCH >= 200) ?
-                                                        200 :
-                                                        100;
-
-        // Tuned policy set for the current PTX compiler pass
-        typedef TunedPolicies<T, SizeT, PTX_TUNE_ARCH> PtxTunedPolicies;
-
-        // ScanPolicy that opaquely derives from the specialization corresponding to the current PTX compiler pass
-        struct ScanPolicy : PtxTunedPolicies::ScanPolicy {};
-
-        /**
-         * Initialize dispatch params with the policies corresponding to the PTX assembly we will use
-         */
-        static void InitDispatchParams(int ptx_version, KernelDispachParams &scan_dispatch_params)
-        {
-            if (ptx_version >= 350)
-            {
-                typedef TunedPolicies<T, SizeT, 350> TunedPolicies;
-                scan_dispatch_params.Init<typename TunedPolicies::ScanPolicy>();
-            }
-            else if (ptx_version >= 300)
-            {
-                typedef TunedPolicies<T, SizeT, 300> TunedPolicies;
-                scan_dispatch_params.Init<typename TunedPolicies::ScanPolicy>();
-            }
-            else if (ptx_version >= 200)
-            {
-                typedef TunedPolicies<T, SizeT, 200> TunedPolicies;
-                scan_dispatch_params.Init<typename TunedPolicies::ScanPolicy>();
-            }
-            else
-            {
-                typedef TunedPolicies<T, SizeT, 100> TunedPolicies;
-                scan_dispatch_params.Init<typename TunedPolicies::ScanPolicy>();
-            }
-        }
-    };
-
-
-    /******************************************************************************
-     * Utility methods
-     ******************************************************************************/
-
-    /**
-     * Internal dispatch routine
-     */
-    template <
-        typename                    ScanInitKernelPtr,              ///< Function type of cub::ScanInitKernel
-        typename                    ScanKernelPtr,                  ///< Function type of cub::ScanKernel
-        typename                    InputIteratorRA,                ///< Random-access iterator type for input (may be a simple pointer type)
-        typename                    OutputIteratorRA,               ///< Random-access iterator type for output (may be a simple pointer type)
-        typename                    ScanOp,                         ///< Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-        typename                    Identity,                       ///< Identity value type (cub::NullType for inclusive scans)
-        typename                    SizeT>                          ///< Integer type used for global array indexing
-    __host__ __device__ __forceinline__
-    static cudaError_t Dispatch(
-        int                         ptx_version,                    ///< [in] PTX version
-        void                        *d_temp_storage,                ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
-        size_t                      &temp_storage_bytes,            ///< [in,out] Size in bytes of \p d_temp_storage allocation.
-        ScanInitKernelPtr           init_kernel,                    ///< [in] Kernel function pointer to parameterization of cub::ScanInitKernel
-        ScanKernelPtr               scan_kernel,                    ///< [in] Kernel function pointer to parameterization of cub::ScanKernel
-        KernelDispachParams         &scan_dispatch_params,          ///< [in] Dispatch parameters that match the policy that \p scan_kernel was compiled for
-        InputIteratorRA             d_in,                           ///< [in] Iterator pointing to scan input
-        OutputIteratorRA            d_out,                          ///< [in] Iterator pointing to scan output
-        ScanOp                      scan_op,                        ///< [in] Binary scan operator
-        Identity                    identity,                       ///< [in] Identity element
-        SizeT                       num_items,                      ///< [in] Total number of items to scan
-        cudaStream_t                stream              = 0,        ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
-        bool                        stream_synchronous  = false)    ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  Default is \p false.
-    {
-
-#ifndef CUB_RUNTIME_ENABLED
-
-        // Kernel launch not supported from this device
-        return CubDebug(cudaErrorNotSupported);
-
-#else
-
-        enum
-        {
-            TILE_STATUS_PADDING     = 32,
-            INIT_KERNEL_THREADS     = 128
-        };
-
-        // Data type
-        typedef typename std::iterator_traits<InputIteratorRA>::value_type T;
-
-        // Tile status descriptor type
-        typedef ScanTileDescriptor<T> ScanTileDescriptorT;
-
-        cudaError error = cudaSuccess;
-        do
-        {
-            // Number of input tiles
-            int num_tiles = (num_items + scan_dispatch_params.tile_size - 1) / scan_dispatch_params.tile_size;
-
-            // Temporary storage allocation requirements
-            void* allocations[2];
-            size_t allocation_sizes[2] =
-            {
-                (num_tiles + TILE_STATUS_PADDING) * sizeof(ScanTileDescriptorT),      // bytes needed for tile status descriptors
-                GridQueue<int>::AllocationSize()                                      // bytes needed for grid queue descriptor
-            };
-
-            // Alias temporaries (or set the necessary size of the storage allocation)
-            if (CubDebug(error = AliasTemporaries(d_temp_storage, temp_storage_bytes, allocations, allocation_sizes))) break;
-
-            // Return if the caller is simply requesting the size of the storage allocation
-            if (d_temp_storage == NULL)
-                return cudaSuccess;
-
-            // Global list of tile status
-            ScanTileDescriptorT *d_tile_status = (ScanTileDescriptorT*) allocations[0];
-
-            // Grid queue descriptor
-            GridQueue<int> queue(allocations[1]);
-
-            // Log init_kernel configuration
-            int init_grid_size = (num_tiles + INIT_KERNEL_THREADS - 1) / INIT_KERNEL_THREADS;
-            if (stream_synchronous) CubLog("Invoking init_kernel<<<%d, %d, 0, %lld>>>()\n", init_grid_size, INIT_KERNEL_THREADS, (long long) stream);
-
-            // Invoke init_kernel to initialize tile descriptors and queue descriptors
-            init_kernel<<<init_grid_size, INIT_KERNEL_THREADS, 0, stream>>>(
-                queue,
-                d_tile_status,
-                num_tiles);
-
-            // Sync the stream if specified
-            if (stream_synchronous && (CubDebug(error = SyncStream(stream)))) break;
-
-            // Get grid size for multi-block kernel
-            int scan_grid_size;
-            int multi_sm_occupancy = -1;
-            if (ptx_version < 200)
-            {
-                // We don't have atomics (or don't have fast ones), so just assign one
-                // block per tile (limited to 65K tiles)
-                scan_grid_size = num_tiles;
-            }
-            else
-            {
-                // We have atomics and can thus reuse blocks across multiple tiles using a queue descriptor.
-                // Get GPU id
-                int device_ordinal;
-                if (CubDebug(error = cudaGetDevice(&device_ordinal))) break;
-
-                // Get SM count
-                int sm_count;
-                if (CubDebug(error = cudaDeviceGetAttribute (&sm_count, cudaDevAttrMultiProcessorCount, device_ordinal))) break;
-
-                // Get a rough estimate of scan_kernel SM occupancy based upon the maximum SM occupancy of the targeted PTX architecture
-                multi_sm_occupancy = CUB_MIN(
-                    ArchProps<CUB_PTX_ARCH>::MAX_SM_THREADBLOCKS,
-                    ArchProps<CUB_PTX_ARCH>::MAX_SM_THREADS / scan_dispatch_params.block_threads);
-
-#ifndef __CUDA_ARCH__
-                // We're on the host, so come up with a
-                Device device_props;
-                if (CubDebug(error = device_props.Init(device_ordinal))) break;
-
-                if (CubDebug(error = device_props.MaxSmOccupancy(
-                    multi_sm_occupancy,
-                    scan_kernel,
-                    scan_dispatch_params.block_threads))) break;
-#endif
-                // Get device occupancy for scan_kernel
-                int scan_occupancy = multi_sm_occupancy * sm_count;
-
-                // Get grid size for scan_kernel
-                scan_grid_size = (num_tiles < scan_occupancy) ?
-                    num_tiles :                 // Not enough to fill the device with threadblocks
-                    scan_occupancy;      // Fill the device with threadblocks
-            }
-
-            // Log scan_kernel configuration
-            if (stream_synchronous) CubLog("Invoking scan_kernel<<<%d, %d, 0, %lld>>>(), %d items per thread, %d SM occupancy\n",
-                scan_grid_size, scan_dispatch_params.block_threads, (long long) stream, scan_dispatch_params.items_per_thread, multi_sm_occupancy);
-
-            // Invoke scan_kernel
-            scan_kernel<<<scan_grid_size, scan_dispatch_params.block_threads, 0, stream>>>(
-                d_in,
-                d_out,
-                d_tile_status,
-                scan_op,
-                identity,
-                num_items,
-                queue);
-
-            // Sync the stream if specified
-            if (stream_synchronous && (CubDebug(error = SyncStream(stream)))) break;
-        }
-        while (0);
-
-        return error;
-
-#endif  // CUB_RUNTIME_ENABLED
-    }
-
-
-
-    /**
-     * Internal scan dispatch routine for using default tuning policies
-     */
-    template <
-        typename                    InputIteratorRA,                ///< Random-access iterator type for input (may be a simple pointer type)
-        typename                    OutputIteratorRA,               ///< Random-access iterator type for output (may be a simple pointer type)
-        typename                    ScanOp,                         ///< Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-        typename                    Identity,                       ///< Identity value type (cub::NullType for inclusive scans)
-        typename                    SizeT>                          ///< Integer type used for global array indexing
-    __host__ __device__ __forceinline__
-    static cudaError_t Dispatch(
-        void                        *d_temp_storage,                ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
-        size_t                      &temp_storage_bytes,            ///< [in,out] Size in bytes of \p d_temp_storage allocation.
-        InputIteratorRA             d_in,                           ///< [in] Iterator pointing to scan input
-        OutputIteratorRA            d_out,                          ///< [in] Iterator pointing to scan output
-        ScanOp                      scan_op,                        ///< [in] Binary scan operator
-        Identity                    identity,                       ///< [in] Identity element
-        SizeT                       num_items,                      ///< [in] Total number of items to scan
-        cudaStream_t                stream              = 0,        ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
-        bool                        stream_synchronous  = false)    ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  Default is \p false.
-    {
-        // Data type
-        typedef typename std::iterator_traits<InputIteratorRA>::value_type T;
-
-        // Tuning polices
-        typedef PtxDefaultPolicies<T, SizeT>                    PtxDefaultPolicies;     // Wrapper of default kernel policies
-        typedef typename PtxDefaultPolicies::ScanPolicy   ScanPolicy;       // Scan kernel policy
-
-        cudaError error = cudaSuccess;
-        do
-        {
-            // Declare dispatch parameters
-            KernelDispachParams scan_dispatch_params;
-
-            int ptx_version;
-#ifdef __CUDA_ARCH__
-            // We're on the device, so initialize the dispatch parameters with the PtxDefaultPolicies directly
-            scan_dispatch_params.Init<ScanPolicy>();
-            ptx_version = CUB_PTX_ARCH;
-#else
-            // We're on the host, so lookup and initialize the dispatch parameters with the policies that match the device's PTX version
-            if (CubDebug(error = PtxVersion(ptx_version))) break;
-            PtxDefaultPolicies::InitDispatchParams(ptx_version, scan_dispatch_params);
-#endif
-
-            Dispatch(
-                ptx_version,
-                d_temp_storage,
-                temp_storage_bytes,
-                ScanInitKernel<T, SizeT>,
-                ScanKernel<ScanPolicy, InputIteratorRA, OutputIteratorRA, T, ScanOp, Identity, SizeT>,
-                scan_dispatch_params,
-                d_in,
-                d_out,
-                scan_op,
-                identity,
-                num_items,
-                stream,
-                stream_synchronous);
-
-            if (CubDebug(error)) break;
-        }
-        while (0);
-
-        return error;
-    }
-
-    #endif // DOXYGEN_SHOULD_SKIP_THIS
-
-
-    /******************************************************************//**
-     * \name Exclusive scans
-     *********************************************************************/
-    //@{
-
-    /**
-     * \brief Computes a device-wide exclusive prefix sum.
-     *
-     * \devicestorage
-     *
-     * \cdp
-     *
-     * \iterator
-     *
-     * \par
-     * The code snippet below illustrates the exclusive prefix sum of a device vector of \p int items.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     * ...
-     *
-     * // Declare and initialize device pointers for input and output
-     * int *d_scan_input, *d_scan_output;
-     * int num_items = ...
-     *
-     * ...
-     *
-     * // Determine temporary device storage requirements for exclusive prefix sum
-     * void *d_temp_storage = NULL;
-     * size_t temp_storage_bytes = 0;
-     * cub::DeviceScan::ExclusiveSum(d_temp_storage, temp_storage_bytes, d_scan_input, d_scan_output, num_items);
-     *
-     * // Allocate temporary storage for exclusive prefix sum
-     * cudaMalloc(&d_temp_storage, temp_storage_bytes);
-     *
-     * // Run exclusive prefix sum
-     * cub::DeviceScan::ExclusiveSum(d_temp_storage, temp_storage_bytes, d_scan_input, d_scan_output, num_items);
-     *
-     * \endcode
-     *
-     * \tparam InputIteratorRA      <b>[inferred]</b> Random-access iterator type for input (may be a simple pointer type)
-     * \tparam OutputIteratorRA     <b>[inferred]</b> Random-access iterator type for output (may be a simple pointer type)
-     */
-    template <
-        typename            InputIteratorRA,
-        typename            OutputIteratorRA>
-    __host__ __device__ __forceinline__
-    static cudaError_t ExclusiveSum(
-        void                *d_temp_storage,                    ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
-        size_t              &temp_storage_bytes,                ///< [in,out] Size in bytes of \p d_temp_storage allocation.
-        InputIteratorRA     d_in,                               ///< [in] Iterator pointing to scan input
-        OutputIteratorRA    d_out,                              ///< [in] Iterator pointing to scan output
-        int                 num_items,                          ///< [in] Total number of items to scan
-        cudaStream_t        stream              = 0,            ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
-        bool                stream_synchronous  = false)        ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  May cause significant slowdown.  Default is \p false.
-    {
-        typedef typename std::iterator_traits<InputIteratorRA>::value_type T;
-        return Dispatch(d_temp_storage, temp_storage_bytes, d_in, d_out, Sum(), T(), num_items, stream, stream_synchronous);
-    }
-
-
-    /**
-     * \brief Computes a device-wide exclusive prefix scan using the specified binary \p scan_op functor.
-     *
-     * \par
-     * Supports non-commutative scan operators.
-     *
-     * \devicestorage
-     *
-     * \cdp
-     *
-     * \iterator
-     *
-     * \par
-     * The code snippet below illustrates the exclusive prefix scan of a device vector of \p int items.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     * ...
-     *
-     * // Declare and initialize device pointers for input and output
-     * int *d_scan_input, *d_scan_output;
-     * int num_items = ...
-     *
-     * ...
-     *
-     * // Determine temporary device storage requirements for exclusive prefix scan
-     * void *d_temp_storage = NULL;
-     * size_t temp_storage_bytes = 0;
-     * cub::DeviceScan::ExclusiveScan(d_temp_storage, temp_storage_bytes, d_scan_input, d_scan_output, cub::Max(), (int) MIN_INT, num_items);
-     *
-     * // Allocate temporary storage for exclusive prefix scan
-     * cudaMalloc(&d_temp_storage, temp_storage_bytes);
-     *
-     * // Run exclusive prefix scan (max)
-     * cub::DeviceScan::ExclusiveScan(d_temp_storage, temp_storage_bytes, d_scan_input, d_scan_output, cub::Max(), (int) MIN_INT, num_items);
-     *
-     * \endcode
-     *
-     * \tparam InputIteratorRA      <b>[inferred]</b> Random-access iterator type for input (may be a simple pointer type)
-     * \tparam OutputIteratorRA     <b>[inferred]</b> Random-access iterator type for output (may be a simple pointer type)
-     * \tparam ScanOp               <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     * \tparam Identity             <b>[inferred]</b> Type of the \p identity value used Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     */
-    template <
-        typename            InputIteratorRA,
-        typename            OutputIteratorRA,
-        typename            ScanOp,
-        typename            Identity>
-    __host__ __device__ __forceinline__
-    static cudaError_t ExclusiveScan(
-        void                *d_temp_storage,                    ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
-        size_t              &temp_storage_bytes,                ///< [in,out] Size in bytes of \p d_temp_storage allocation.
-        InputIteratorRA     d_in,                               ///< [in] Iterator pointing to scan input
-        OutputIteratorRA    d_out,                              ///< [in] Iterator pointing to scan output
-        ScanOp              scan_op,                            ///< [in] Binary scan operator
-        Identity            identity,                           ///< [in] Identity element
-        int                 num_items,                          ///< [in] Total number of items to scan
-        cudaStream_t        stream              = 0,            ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
-        bool                stream_synchronous  = false)        ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  May cause significant slowdown.  Default is \p false.
-    {
-        return Dispatch(d_temp_storage, temp_storage_bytes, d_in, d_out, scan_op, identity, num_items, stream, stream_synchronous);
-    }
-
-
-    //@}  end member group
-    /******************************************************************//**
-     * \name Inclusive scans
-     *********************************************************************/
-    //@{
-
-
-    /**
-     * \brief Computes a device-wide inclusive prefix sum.
-     *
-     * \devicestorage
-     *
-     * \cdp
-     *
-     * \iterator
-     *
-     * \par
-     * The code snippet below illustrates the inclusive prefix sum of a device vector of \p int items.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     * ...
-     *
-     * // Declare and initialize device pointers for input and output
-     * int *d_scan_input, *d_scan_output;
-     * int num_items = ...
-     * ...
-     *
-     * // Determine temporary device storage requirements for inclusive prefix sum
-     * void *d_temp_storage = NULL;
-     * size_t temp_storage_bytes = 0;
-     * cub::DeviceScan::InclusiveSum(d_temp_storage, temp_storage_bytes, d_scan_input, d_scan_output, num_items);
-     *
-     * // Allocate temporary storage for inclusive prefix sum
-     * cudaMalloc(&d_temp_storage, temp_storage_bytes);
-     *
-     * // Run inclusive prefix sum
-     * cub::DeviceScan::InclusiveSum(d_temp_storage, temp_storage_bytes, d_scan_input, d_scan_output, num_items);
-     *
-     * \endcode
-     *
-     * \tparam InputIteratorRA      <b>[inferred]</b> Random-access iterator type for input (may be a simple pointer type)
-     * \tparam OutputIteratorRA     <b>[inferred]</b> Random-access iterator type for output (may be a simple pointer type)
-     */
-    template <
-        typename            InputIteratorRA,
-        typename            OutputIteratorRA>
-    __host__ __device__ __forceinline__
-    static cudaError_t InclusiveSum(
-        void                *d_temp_storage,                    ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
-        size_t              &temp_storage_bytes,                ///< [in,out] Size in bytes of \p d_temp_storage allocation.
-        InputIteratorRA     d_in,                               ///< [in] Iterator pointing to scan input
-        OutputIteratorRA    d_out,                              ///< [in] Iterator pointing to scan output
-        int                 num_items,                          ///< [in] Total number of items to scan
-        cudaStream_t        stream              = 0,            ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
-        bool                stream_synchronous  = false)        ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  May cause significant slowdown.  Default is \p false.
-    {
-        return Dispatch(d_temp_storage, temp_storage_bytes, d_in, d_out, Sum(), NullType(), num_items, stream, stream_synchronous);
-    }
-
-
-    /**
-     * \brief Computes a device-wide inclusive prefix scan using the specified binary \p scan_op functor.
-     *
-     * \par
-     * Supports non-commutative scan operators.
-     *
-     * \devicestorage
-     *
-     * \cdp
-     *
-     * \iterator
-     *
-     * \par
-     * The code snippet below illustrates the inclusive prefix scan of a device vector of \p int items.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     * ...
-     *
-     * // Declare and initialize device pointers for input and output
-     * int *d_scan_input, *d_scan_output;
-     * int num_items = ...
-     * ...
-     *
-     * // Determine temporary device storage requirements for inclusive prefix scan
-     * void *d_temp_storage = NULL;
-     * size_t temp_storage_bytes = 0;
-     * cub::DeviceScan::InclusiveScan(d_temp_storage, temp_storage_bytes, d_scan_input, d_scan_output, cub::Max(), num_items);
-     *
-     * // Allocate temporary storage for inclusive prefix scan
-     * cudaMalloc(&d_temp_storage, temp_storage_bytes);
-     *
-     * // Run inclusive prefix scan (max)
-     * cub::DeviceScan::InclusiveScan(d_temp_storage, temp_storage_bytes, d_scan_input, d_scan_output, cub::Max(), num_items);
-     *
-     * \endcode
-     *
-     * \tparam InputIteratorRA      <b>[inferred]</b> Random-access iterator type for input (may be a simple pointer type)
-     * \tparam OutputIteratorRA     <b>[inferred]</b> Random-access iterator type for output (may be a simple pointer type)
-     * \tparam ScanOp               <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     */
-    template <
-        typename            InputIteratorRA,
-        typename            OutputIteratorRA,
-        typename            ScanOp>
-    __host__ __device__ __forceinline__
-    static cudaError_t InclusiveScan(
-        void                *d_temp_storage,                    ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
-        size_t              &temp_storage_bytes,                ///< [in,out] Size in bytes of \p d_temp_storage allocation.
-        InputIteratorRA     d_in,                               ///< [in] Iterator pointing to scan input
-        OutputIteratorRA    d_out,                              ///< [in] Iterator pointing to scan output
-        ScanOp              scan_op,                            ///< [in] Binary scan operator
-        int                 num_items,                          ///< [in] Total number of items to scan
-        cudaStream_t        stream              = 0,            ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
-        bool                stream_synchronous  = false)        ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  May cause significant slowdown.  Default is \p false.
-    {
-        return Dispatch(d_temp_storage, temp_storage_bytes, d_in, d_out, scan_op, NullType(), num_items, stream, stream_synchronous);
-    }
-
-};
-
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
-
-
diff --git a/lib/kokkos/TPL/cub/grid/grid_barrier.cuh b/lib/kokkos/TPL/cub/grid/grid_barrier.cuh
deleted file mode 100644
index ebdc4b552a..0000000000
--- a/lib/kokkos/TPL/cub/grid/grid_barrier.cuh
+++ /dev/null
@@ -1,211 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * cub::GridBarrier implements a software global barrier among thread blocks within a CUDA grid
- */
-
-#pragma once
-
-#include "../util_debug.cuh"
-#include "../util_namespace.cuh"
-#include "../thread/thread_load.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-/**
- * \addtogroup GridModule
- * @{
- */
-
-
-/**
- * \brief GridBarrier implements a software global barrier among thread blocks within a CUDA grid
- */
-class GridBarrier
-{
-protected :
-
-    typedef unsigned int SyncFlag;
-
-    // Counters in global device memory
-    SyncFlag* d_sync;
-
-public:
-
-    /**
-     * Constructor
-     */
-    GridBarrier() : d_sync(NULL) {}
-
-
-    /**
-     * Synchronize
-     */
-    __device__ __forceinline__ void Sync() const
-    {
-        volatile SyncFlag *d_vol_sync = d_sync;
-
-        // Threadfence and syncthreads to make sure global writes are visible before
-        // thread-0 reports in with its sync counter
-        __threadfence();
-        __syncthreads();
-
-        if (blockIdx.x == 0)
-        {
-            // Report in ourselves
-            if (threadIdx.x == 0)
-            {
-                d_vol_sync[blockIdx.x] = 1;
-            }
-
-            __syncthreads();
-
-            // Wait for everyone else to report in
-            for (int peer_block = threadIdx.x; peer_block < gridDim.x; peer_block += blockDim.x)
-            {
-                while (ThreadLoad<LOAD_CG>(d_sync + peer_block) == 0)
-                {
-                    __threadfence_block();
-                }
-            }
-
-            __syncthreads();
-
-            // Let everyone know it's safe to proceed
-            for (int peer_block = threadIdx.x; peer_block < gridDim.x; peer_block += blockDim.x)
-            {
-                d_vol_sync[peer_block] = 0;
-            }
-        }
-        else
-        {
-            if (threadIdx.x == 0)
-            {
-                // Report in
-                d_vol_sync[blockIdx.x] = 1;
-
-                // Wait for acknowledgment
-                while (ThreadLoad<LOAD_CG>(d_sync + blockIdx.x) == 1)
-                {
-                    __threadfence_block();
-                }
-            }
-
-            __syncthreads();
-        }
-    }
-};
-
-
-/**
- * \brief GridBarrierLifetime extends GridBarrier to provide lifetime management of the temporary device storage needed for cooperation.
- *
- * Uses RAII for lifetime, i.e., device resources are reclaimed when
- * the destructor is called.
- */
-class GridBarrierLifetime : public GridBarrier
-{
-protected:
-
-    // Number of bytes backed by d_sync
-    size_t sync_bytes;
-
-public:
-
-    /**
-     * Constructor
-     */
-    GridBarrierLifetime() : GridBarrier(), sync_bytes(0) {}
-
-
-    /**
-     * DeviceFrees and resets the progress counters
-     */
-    cudaError_t HostReset()
-    {
-        cudaError_t retval = cudaSuccess;
-        if (d_sync)
-        {
-            CubDebug(retval = cudaFree(d_sync));
-            d_sync = NULL;
-        }
-        sync_bytes = 0;
-        return retval;
-    }
-
-
-    /**
-     * Destructor
-     */
-    virtual ~GridBarrierLifetime()
-    {
-        HostReset();
-    }
-
-
-    /**
-     * Sets up the progress counters for the next kernel launch (lazily
-     * allocating and initializing them if necessary)
-     */
-    cudaError_t Setup(int sweep_grid_size)
-    {
-        cudaError_t retval = cudaSuccess;
-        do {
-            size_t new_sync_bytes = sweep_grid_size * sizeof(SyncFlag);
-            if (new_sync_bytes > sync_bytes)
-            {
-                if (d_sync)
-                {
-                    if (CubDebug(retval = cudaFree(d_sync))) break;
-                }
-
-                sync_bytes = new_sync_bytes;
-
-                // Allocate and initialize to zero
-                if (CubDebug(retval = cudaMalloc((void**) &d_sync, sync_bytes))) break;
-                if (CubDebug(retval = cudaMemset(d_sync, 0, new_sync_bytes))) break;
-            }
-        } while (0);
-
-        return retval;
-    }
-};
-
-
-/** @} */       // end group GridModule
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
-
diff --git a/lib/kokkos/TPL/cub/grid/grid_even_share.cuh b/lib/kokkos/TPL/cub/grid/grid_even_share.cuh
deleted file mode 100644
index defe9e0a66..0000000000
--- a/lib/kokkos/TPL/cub/grid/grid_even_share.cuh
+++ /dev/null
@@ -1,197 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * cub::GridEvenShare is a descriptor utility for distributing input among CUDA threadblocks in an "even-share" fashion.  Each threadblock gets roughly the same number of fixed-size work units (grains).
- */
-
-
-#pragma once
-
-#include "../util_namespace.cuh"
-#include "../util_macro.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-/**
- * \addtogroup GridModule
- * @{
- */
-
-
-/**
- * \brief GridEvenShare is a descriptor utility for distributing input among CUDA threadblocks in an "even-share" fashion.  Each threadblock gets roughly the same number of fixed-size work units (grains).
- *
- * \par Overview
- * GridEvenShare indicates which sections of input are to be mapped onto which threadblocks.
- * Threadblocks may receive one of three different amounts of work: "big", "normal",
- * and "last".  The "big" workloads are one scheduling grain larger than "normal".  The "last" work unit
- * for the last threadblock may be partially-full if the input is not an even multiple of
- * the scheduling grain size.
- *
- * \par
- * Before invoking a child grid, a parent thread will typically construct and initialize an instance of
- * GridEvenShare using \p GridInit().  The instance can be passed to child threadblocks which can
- * initialize their per-threadblock offsets using \p BlockInit().
- *
- * \tparam SizeT Integer type for array indexing
- */
-template <typename SizeT>
-class GridEvenShare
-{
-private:
-
-    SizeT   total_grains;
-    int     big_blocks;
-    SizeT   big_share;
-    SizeT   normal_share;
-    SizeT   normal_base_offset;
-
-
-public:
-
-    /// Total number of input items
-    SizeT   num_items;
-
-    /// Grid size in threadblocks
-    int     grid_size;
-
-    /// Offset into input marking the beginning of the owning thread block's segment of input tiles
-    SizeT   block_offset;
-
-    /// Offset into input of marking the end (one-past) of the owning thread block's segment of input tiles
-    SizeT   block_oob;
-
-    /**
-     * \brief Block-based constructor for single-block grids.
-     */
-    __device__ __forceinline__ GridEvenShare(SizeT num_items) :
-        num_items(num_items),
-        grid_size(1),
-        block_offset(0),
-        block_oob(num_items) {}
-
-
-    /**
-     * \brief Default constructor.  Zero-initializes block-specific fields.
-     */
-    __host__ __device__ __forceinline__ GridEvenShare() :
-        num_items(0),
-        grid_size(0),
-        block_offset(0),
-        block_oob(0) {}
-
-
-    /**
-     * \brief Initializes the grid-specific members \p num_items and \p grid_size. To be called prior prior to kernel launch)
-     */
-    __host__ __device__ __forceinline__ void GridInit(
-        SizeT   num_items,                  ///< Total number of input items
-        int     max_grid_size,              ///< Maximum grid size allowable (actual grid size may be less if not warranted by the the number of input items)
-        int     schedule_granularity)       ///< Granularity by which the input can be parcelled into and distributed among threablocks.  Usually the thread block's native tile size (or a multiple thereof.
-    {
-        this->num_items             = num_items;
-        this->block_offset          = 0;
-        this->block_oob             = 0;
-        this->total_grains          = (num_items + schedule_granularity - 1) / schedule_granularity;
-        this->grid_size             = CUB_MIN(total_grains, max_grid_size);
-        SizeT grains_per_block      = total_grains / grid_size;
-        this->big_blocks            = total_grains - (grains_per_block * grid_size);        // leftover grains go to big blocks
-        this->normal_share          = grains_per_block * schedule_granularity;
-        this->normal_base_offset    = big_blocks * schedule_granularity;
-        this->big_share             = normal_share + schedule_granularity;
-    }
-
-
-    /**
-     * \brief Initializes the threadblock-specific details (e.g., to be called by each threadblock after startup)
-     */
-    __device__ __forceinline__ void BlockInit()
-    {
-        if (blockIdx.x < big_blocks)
-        {
-            // This threadblock gets a big share of grains (grains_per_block + 1)
-            block_offset = (blockIdx.x * big_share);
-            block_oob = block_offset + big_share;
-        }
-        else if (blockIdx.x < total_grains)
-        {
-            // This threadblock gets a normal share of grains (grains_per_block)
-            block_offset = normal_base_offset + (blockIdx.x * normal_share);
-            block_oob = block_offset + normal_share;
-        }
-
-        // Last threadblock
-        if (blockIdx.x == grid_size - 1)
-        {
-            block_oob = num_items;
-        }
-    }
-
-
-    /**
-     * Print to stdout
-     */
-    __host__ __device__ __forceinline__ void Print()
-    {
-        printf(
-#ifdef __CUDA_ARCH__
-            "\tthreadblock(%d) "
-            "block_offset(%lu) "
-            "block_oob(%lu) "
-#endif
-            "num_items(%lu)  "
-            "total_grains(%lu)  "
-            "big_blocks(%lu)  "
-            "big_share(%lu)  "
-            "normal_share(%lu)\n",
-#ifdef __CUDA_ARCH__
-                blockIdx.x,
-                (unsigned long) block_offset,
-                (unsigned long) block_oob,
-#endif
-                (unsigned long) num_items,
-                (unsigned long) total_grains,
-                (unsigned long) big_blocks,
-                (unsigned long) big_share,
-                (unsigned long) normal_share);
-    }
-};
-
-
-
-/** @} */       // end group GridModule
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/grid/grid_mapping.cuh b/lib/kokkos/TPL/cub/grid/grid_mapping.cuh
deleted file mode 100644
index 419f9ac0e0..0000000000
--- a/lib/kokkos/TPL/cub/grid/grid_mapping.cuh
+++ /dev/null
@@ -1,95 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- *
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- *
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * cub::GridMappingStrategy enumerates alternative strategies for mapping constant-sized tiles of device-wide data onto a grid of CUDA thread blocks.
- */
-
-#pragma once
-
-#include "../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-/**
- * \addtogroup GridModule
- * @{
- */
-
-
-/******************************************************************************
- * Mapping policies
- *****************************************************************************/
-
-
-/**
- * \brief cub::GridMappingStrategy enumerates alternative strategies for mapping constant-sized tiles of device-wide data onto a grid of CUDA thread blocks.
- */
-enum GridMappingStrategy
-{
-    /**
-     * \brief An "even-share" strategy for assigning input tiles to thread blocks.
-     *
-     * \par Overview
-     * The input is evenly partitioned into \p p segments, where \p p is
-     * constant and corresponds loosely to the number of thread blocks that may
-     * actively reside on the target device. Each segment is comprised of
-     * consecutive tiles, where a tile is a small, constant-sized unit of input
-     * to be processed to completion before the thread block terminates or
-     * obtains more work.  The kernel invokes \p p thread blocks, each
-     * of which iteratively consumes a segment of <em>n</em>/<em>p</em> elements
-     * in tile-size increments.
-     */
-    GRID_MAPPING_EVEN_SHARE,
-
-    /**
-     * \brief A dynamic "queue-based" strategy for assigning input tiles to thread blocks.
-     *
-     * \par Overview
-     * The input is treated as a queue to be dynamically consumed by a grid of
-     * thread blocks.  Work is atomically dequeued in tiles, where a tile is a
-     * unit of input to be processed to completion before the thread block
-     * terminates or obtains more work.  The grid size \p p is constant,
-     * loosely corresponding to the number of thread blocks that may actively
-     * reside on the target device.
-     */
-    GRID_MAPPING_DYNAMIC,
-};
-
-
-/** @} */       // end group GridModule
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
-
diff --git a/lib/kokkos/TPL/cub/grid/grid_queue.cuh b/lib/kokkos/TPL/cub/grid/grid_queue.cuh
deleted file mode 100644
index 009260d87b..0000000000
--- a/lib/kokkos/TPL/cub/grid/grid_queue.cuh
+++ /dev/null
@@ -1,207 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * cub::GridQueue is a descriptor utility for dynamic queue management.
- */
-
-#pragma once
-
-#include "../util_namespace.cuh"
-#include "../util_debug.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-/**
- * \addtogroup GridModule
- * @{
- */
-
-
-/**
- * \brief GridQueue is a descriptor utility for dynamic queue management.
- *
- * \par Overview
- * GridQueue descriptors provides abstractions for "filling" or
- * "draining" globally-shared vectors.
- *
- * \par
- * A "filling" GridQueue works by atomically-adding to a zero-initialized counter,
- * returning a unique offset for the calling thread to write its items.
- * The GridQueue maintains the total "fill-size".  The fill counter must be reset
- * using GridQueue::ResetFill by the host or kernel instance prior to the kernel instance that
- * will be filling.
- *
- * \par
- * Similarly a "draining" GridQueue works by works by atomically-incrementing a
- * zero-initialized counter, returning a unique offset for the calling thread to
- * read its items. Threads can safely drain until the array's logical fill-size is
- * exceeded.  The drain counter must be reset using GridQueue::ResetDrain or
- * GridQueue::ResetDrainAfterFill by the host or kernel instance prior to the kernel instance that
- * will be filling.  (For dynamic work distribution of existing data, the corresponding fill-size
- * is simply the number of elements in the array.)
- *
- * \par
- * Iterative work management can be implemented simply with a pair of flip-flopping
- * work buffers, each with an associated set of fill and drain GridQueue descriptors.
- *
- * \tparam SizeT Integer type for array indexing
- */
-template <typename SizeT>
-class GridQueue
-{
-private:
-
-    /// Counter indices
-    enum
-    {
-        FILL    = 0,
-        DRAIN   = 1,
-    };
-
-    /// Pair of counters
-    SizeT *d_counters;
-
-public:
-
-    /// Returns the device allocation size in bytes needed to construct a GridQueue instance
-    __host__ __device__ __forceinline__
-    static size_t AllocationSize()
-    {
-        return sizeof(SizeT) * 2;
-    }
-
-
-    /// Constructs an invalid GridQueue descriptor around the device storage allocation
-    __host__ __device__ __forceinline__ GridQueue(
-        void *d_storage)                    ///< Device allocation to back the GridQueue.  Must be at least as big as <tt>AllocationSize()</tt>.
-    :
-        d_counters((SizeT*) d_storage)
-    {}
-
-
-    /// This operation resets the drain so that it may advance to meet the existing fill-size.  To be called by the host or by a kernel prior to that which will be draining.
-    __host__ __device__ __forceinline__ cudaError_t ResetDrainAfterFill(cudaStream_t stream = 0)
-    {
-#ifdef __CUDA_ARCH__
-        d_counters[DRAIN] = 0;
-        return cudaSuccess;
-#else
-        return ResetDrain(0, stream);
-#endif
-    }
-
-    /// This operation sets the fill-size and resets the drain counter, preparing the GridQueue for draining in the next kernel instance.  To be called by the host or by a kernel prior to that which will be draining.
-    __host__ __device__ __forceinline__ cudaError_t ResetDrain(
-        SizeT fill_size,
-        cudaStream_t stream = 0)
-    {
-#ifdef __CUDA_ARCH__
-        d_counters[FILL] = fill_size;
-        d_counters[DRAIN] = 0;
-        return cudaSuccess;
-#else
-        SizeT counters[2];
-        counters[FILL] = fill_size;
-        counters[DRAIN] = 0;
-        return CubDebug(cudaMemcpyAsync(d_counters, counters, sizeof(SizeT) * 2, cudaMemcpyHostToDevice, stream));
-#endif
-    }
-
-
-    /// This operation resets the fill counter.  To be called by the host or by a kernel prior to that which will be filling.
-    __host__ __device__ __forceinline__ cudaError_t ResetFill()
-    {
-#ifdef __CUDA_ARCH__
-        d_counters[FILL] = 0;
-        return cudaSuccess;
-#else
-        return CubDebug(cudaMemset(d_counters + FILL, 0, sizeof(SizeT)));
-#endif
-    }
-
-
-    /// Returns the fill-size established by the parent or by the previous kernel.
-    __host__ __device__ __forceinline__ cudaError_t FillSize(
-        SizeT &fill_size,
-        cudaStream_t stream = 0)
-    {
-#ifdef __CUDA_ARCH__
-        fill_size = d_counters[FILL];
-#else
-        return CubDebug(cudaMemcpyAsync(&fill_size, d_counters + FILL, sizeof(SizeT), cudaMemcpyDeviceToHost, stream));
-#endif
-    }
-
-
-    /// Drain num_items.  Returns offset from which to read items.
-    __device__ __forceinline__ SizeT Drain(SizeT num_items)
-    {
-        return atomicAdd(d_counters + DRAIN, num_items);
-    }
-
-
-    /// Fill num_items.  Returns offset from which to write items.
-    __device__ __forceinline__ SizeT Fill(SizeT num_items)
-    {
-        return atomicAdd(d_counters + FILL, num_items);
-    }
-};
-
-
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-
-/**
- * Reset grid queue (call with 1 block of 1 thread)
- */
-template <typename SizeT>
-__global__ void ResetDrainKernel(
-    GridQueue<SizeT>    grid_queue,
-    SizeT               num_items)
-{
-    grid_queue.ResetDrain(num_items);
-}
-
-
-
-#endif // DOXYGEN_SHOULD_SKIP_THIS
-
-
-/** @} */       // end group GridModule
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
-
-
diff --git a/lib/kokkos/TPL/cub/host/spinlock.cuh b/lib/kokkos/TPL/cub/host/spinlock.cuh
deleted file mode 100644
index 5621b6f1a3..0000000000
--- a/lib/kokkos/TPL/cub/host/spinlock.cuh
+++ /dev/null
@@ -1,123 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- *
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- *
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * Simple x86/x64 atomic spinlock, portable across MS Windows (cl.exe) & Linux (g++)
- */
-
-
-#pragma once
-
-#if defined(_WIN32) || defined(_WIN64)
-    #include <intrin.h>
-    #include <windows.h>
-    #undef small            // Windows is terrible for polluting macro namespace
-
-    /**
-     * Compiler read/write barrier
-     */
-    #pragma intrinsic(_ReadWriteBarrier)
-
-#endif
-
-#include "../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-#if defined(_MSC_VER)
-
-    // Microsoft VC++
-    typedef long Spinlock;
-
-#else
-
-    // GNU g++
-    typedef int Spinlock;
-
-    /**
-     * Compiler read/write barrier
-     */
-    __forceinline__ void _ReadWriteBarrier()
-    {
-        __sync_synchronize();
-    }
-
-    /**
-     * Atomic exchange
-     */
-    __forceinline__ long _InterlockedExchange(volatile int * const Target, const int Value)
-    {
-        // NOTE: __sync_lock_test_and_set would be an acquire barrier, so we force a full barrier
-        _ReadWriteBarrier();
-        return __sync_lock_test_and_set(Target, Value);
-    }
-
-    /**
-     * Pause instruction to prevent excess processor bus usage
-     */
-    __forceinline__ void YieldProcessor()
-    {
-#ifndef __arm__
-        asm volatile("pause\n": : :"memory");
-#endif  // __arm__
-    }
-
-#endif  // defined(_MSC_VER)
-
-/**
- * Return when the specified spinlock has been acquired
- */
-__forceinline__ void Lock(volatile Spinlock *lock)
-{
-    while (1)
-    {
-        if (!_InterlockedExchange(lock, 1)) return;
-        while (*lock) YieldProcessor();
-    }
-}
-
-
-/**
- * Release the specified spinlock
- */
-__forceinline__ void Unlock(volatile Spinlock *lock)
-{
-    _ReadWriteBarrier();
-    *lock = 0;
-}
-
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
-
diff --git a/lib/kokkos/TPL/cub/thread/thread_load.cuh b/lib/kokkos/TPL/cub/thread/thread_load.cuh
deleted file mode 100644
index ee112b9d5c..0000000000
--- a/lib/kokkos/TPL/cub/thread/thread_load.cuh
+++ /dev/null
@@ -1,429 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * Thread utilities for reading memory using PTX cache modifiers.
- */
-
-#pragma once
-
-#include <cuda.h>
-
-#include <iterator>
-
-#include "../util_ptx.cuh"
-#include "../util_type.cuh"
-#include "../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-/**
- * \addtogroup IoModule
- * @{
- */
-
-//-----------------------------------------------------------------------------
-// Tags and constants
-//-----------------------------------------------------------------------------
-
-/**
- * \brief Enumeration of PTX cache-modifiers for memory load operations.
- */
-enum PtxLoadModifier
-{
-    LOAD_DEFAULT,       ///< Default (no modifier)
-    LOAD_CA,            ///< Cache at all levels
-    LOAD_CG,            ///< Cache at global level
-    LOAD_CS,            ///< Cache streaming (likely to be accessed once)
-    LOAD_CV,            ///< Cache as volatile (including cached system lines)
-    LOAD_LDG,           ///< Cache as texture
-    LOAD_VOLATILE,      ///< Volatile (any memory space)
-};
-
-
-/**
- * \name Simple I/O
- * @{
- */
-
-/**
- * \brief Thread utility for reading memory using cub::PtxLoadModifier cache modifiers.
- *
- * Cache modifiers will only be effected for built-in types (i.e., C++
- * primitives and CUDA vector-types).
- *
- * For example:
- * \par
- * \code
- * #include <cub/cub.cuh>
- *
- * // 32-bit load using cache-global modifier:
- * int *d_in;
- * int val = cub::ThreadLoad<cub::LOAD_CA>(d_in + threadIdx.x);
- *
- * // 16-bit load using default modifier
- * short *d_in;
- * short val = cub::ThreadLoad<cub::LOAD_DEFAULT>(d_in + threadIdx.x);
- *
- * // 256-bit load using cache-volatile modifier
- * double4 *d_in;
- * double4 val = cub::ThreadLoad<cub::LOAD_CV>(d_in + threadIdx.x);
- *
- * // 96-bit load using default cache modifier (ignoring LOAD_CS)
- * struct TestFoo { bool a; short b; };
- * TestFoo *d_struct;
- * TestFoo val = cub::ThreadLoad<cub::LOAD_CS>(d_in + threadIdx.x);
- * \endcode
- *
- */
-template <
-    PtxLoadModifier MODIFIER,
-    typename InputIteratorRA>
-__device__ __forceinline__ typename std::iterator_traits<InputIteratorRA>::value_type ThreadLoad(InputIteratorRA itr);
-
-
-//@}  end member group
-
-
-
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-
-/**
- * Define a int4 (16B) ThreadLoad specialization for the given PTX load modifier
- */
-#define CUB_LOAD_16(cub_modifier, ptx_modifier)                                             \
-    template<>                                                                              \
-    __device__ __forceinline__ int4 ThreadLoad<cub_modifier, int4*>(int4* ptr)              \
-    {                                                                                       \
-        int4 retval;                                                                        \
-        asm volatile ("ld."#ptx_modifier".v4.s32 {%0, %1, %2, %3}, [%4];" :                 \
-            "=r"(retval.x),                                                                 \
-            "=r"(retval.y),                                                                 \
-            "=r"(retval.z),                                                                 \
-            "=r"(retval.w) :                                                                \
-            _CUB_ASM_PTR_(ptr));                                                            \
-        return retval;                                                                      \
-    }                                                                                       \
-    template<>                                                                              \
-    __device__ __forceinline__ longlong2 ThreadLoad<cub_modifier, longlong2*>(longlong2* ptr)              \
-    {                                                                                       \
-        longlong2 retval;                                                                   \
-        asm volatile ("ld."#ptx_modifier".v2.s64 {%0, %1}, [%2];" :                         \
-            "=l"(retval.x),                                                                 \
-            "=l"(retval.y) :                                                                \
-            _CUB_ASM_PTR_(ptr));                                                            \
-        return retval;                                                                      \
-    }
-
-/**
- * Define a int2 (8B) ThreadLoad specialization for the given PTX load modifier
- */
-#define CUB_LOAD_8(cub_modifier, ptx_modifier)                                              \
-    template<>                                                                              \
-    __device__ __forceinline__ short4 ThreadLoad<cub_modifier, short4*>(short4* ptr)        \
-    {                                                                                       \
-        short4 retval;                                                                      \
-        asm volatile ("ld."#ptx_modifier".v4.s16 {%0, %1, %2, %3}, [%4];" :                 \
-            "=h"(retval.x),                                                                 \
-            "=h"(retval.y),                                                                 \
-            "=h"(retval.z),                                                                 \
-            "=h"(retval.w) :                                                                \
-            _CUB_ASM_PTR_(ptr));                                                            \
-        return retval;                                                                      \
-    }                                                                                       \
-    template<>                                                                              \
-    __device__ __forceinline__ int2 ThreadLoad<cub_modifier, int2*>(int2* ptr)              \
-    {                                                                                       \
-        int2 retval;                                                                        \
-        asm volatile ("ld."#ptx_modifier".v2.s32 {%0, %1}, [%2];" :                         \
-            "=r"(retval.x),                                                                 \
-            "=r"(retval.y) :                                                                \
-            _CUB_ASM_PTR_(ptr));                                                            \
-        return retval;                                                                      \
-    }                                                                                       \
-    template<>                                                                              \
-    __device__ __forceinline__ long long ThreadLoad<cub_modifier, long long*>(long long* ptr)                 \
-    {                                                                                       \
-        long long retval;                                                                   \
-        asm volatile ("ld."#ptx_modifier".s64 %0, [%1];" :                                  \
-            "=l"(retval) :                                                                  \
-            _CUB_ASM_PTR_(ptr));                                                            \
-        return retval;                                                                      \
-    }
-
-/**
- * Define a int (4B) ThreadLoad specialization for the given PTX load modifier
- */
-#define CUB_LOAD_4(cub_modifier, ptx_modifier)                                              \
-    template<>                                                                              \
-    __device__ __forceinline__ int ThreadLoad<cub_modifier, int*>(int* ptr)                 \
-    {                                                                                       \
-        int retval;                                                                         \
-        asm volatile ("ld."#ptx_modifier".s32 %0, [%1];" :                                  \
-            "=r"(retval) :                                                                  \
-            _CUB_ASM_PTR_(ptr));                                                            \
-        return retval;                                                                      \
-    }
-
-
-/**
- * Define a short (2B) ThreadLoad specialization for the given PTX load modifier
- */
-#define CUB_LOAD_2(cub_modifier, ptx_modifier)                                              \
-    template<>                                                                              \
-    __device__ __forceinline__ short ThreadLoad<cub_modifier, short*>(short* ptr)           \
-    {                                                                                       \
-        short retval;                                                                       \
-        asm volatile ("ld."#ptx_modifier".s16 %0, [%1];" :                                  \
-            "=h"(retval) :                                                                  \
-            _CUB_ASM_PTR_(ptr));                                                            \
-        return retval;                                                                      \
-    }
-
-
-/**
- * Define a char (1B) ThreadLoad specialization for the given PTX load modifier
- */
-#define CUB_LOAD_1(cub_modifier, ptx_modifier)                                              \
-    template<>                                                                              \
-    __device__ __forceinline__ char ThreadLoad<cub_modifier, char*>(char* ptr)              \
-    {                                                                                       \
-        short retval;                                                                       \
-        asm volatile (                                                                      \
-        "{"                                                                                 \
-        "   .reg .s8 datum;"                                                                \
-        "    ld."#ptx_modifier".s8 datum, [%1];"                                            \
-        "    cvt.s16.s8 %0, datum;"                                                         \
-        "}" :                                                                               \
-            "=h"(retval) :                                                                  \
-            _CUB_ASM_PTR_(ptr));                                                            \
-        return (char) retval;                                                               \
-    }
-
-
-/**
- * Define powers-of-two ThreadLoad specializations for the given PTX load modifier
- */
-#define CUB_LOAD_ALL(cub_modifier, ptx_modifier)                                            \
-    CUB_LOAD_16(cub_modifier, ptx_modifier)                                                 \
-    CUB_LOAD_8(cub_modifier, ptx_modifier)                                                  \
-    CUB_LOAD_4(cub_modifier, ptx_modifier)                                                  \
-    CUB_LOAD_2(cub_modifier, ptx_modifier)                                                  \
-    CUB_LOAD_1(cub_modifier, ptx_modifier)                                                  \
-
-
-/**
- * Define ThreadLoad specializations for the various PTX load modifiers
- */
-#if CUB_PTX_ARCH >= 200
-    CUB_LOAD_ALL(LOAD_CA, ca)
-    CUB_LOAD_ALL(LOAD_CG, cg)
-    CUB_LOAD_ALL(LOAD_CS, cs)
-    CUB_LOAD_ALL(LOAD_CV, cv)
-#else
-    // LOAD_CV on SM10-13 uses "volatile.global" to ensure reads from last level
-    CUB_LOAD_ALL(LOAD_CV, volatile.global)
-#endif
-#if CUB_PTX_ARCH >= 350
-    CUB_LOAD_ALL(LOAD_LDG, global.nc)
-#endif
-
-
-/// Helper structure for templated load iteration (inductive case)
-template <PtxLoadModifier MODIFIER, int COUNT, int MAX>
-struct IterateThreadLoad
-{
-    template <typename T>
-    static __device__ __forceinline__ void Load(T *ptr, T *vals)
-    {
-        vals[COUNT] = ThreadLoad<MODIFIER>(ptr + COUNT);
-        IterateThreadLoad<MODIFIER, COUNT + 1, MAX>::Load(ptr, vals);
-    }
-};
-
-/// Helper structure for templated load iteration (termination case)
-template <PtxLoadModifier MODIFIER, int MAX>
-struct IterateThreadLoad<MODIFIER, MAX, MAX>
-{
-    template <typename T>
-    static __device__ __forceinline__ void Load(T *ptr, T *vals) {}
-};
-
-
-
-/**
- * Load with LOAD_DEFAULT on iterator types
- */
-template <typename InputIteratorRA>
-__device__ __forceinline__ typename std::iterator_traits<InputIteratorRA>::value_type ThreadLoad(
-    InputIteratorRA         itr,
-    Int2Type<LOAD_DEFAULT>  modifier,
-    Int2Type<false>         is_pointer)
-{
-    return *itr;
-}
-
-
-/**
- * Load with LOAD_DEFAULT on pointer types
- */
-template <typename T>
-__device__ __forceinline__ T ThreadLoad(
-    T                       *ptr,
-    Int2Type<LOAD_DEFAULT>  modifier,
-    Int2Type<true>          is_pointer)
-{
-    return *ptr;
-}
-
-
-/**
- * Load with LOAD_VOLATILE on primitive pointer types
- */
-template <typename T>
-__device__ __forceinline__ T ThreadLoadVolatile(
-    T                       *ptr,
-    Int2Type<true>          is_primitive)
-{
-    T retval = *reinterpret_cast<volatile T*>(ptr);
-
-#if (CUB_PTX_ARCH <= 130)
-    if (sizeof(T) == 1) __threadfence_block();
-#endif
-
-    return retval;
-}
-
-
-/**
- * Load with LOAD_VOLATILE on non-primitive pointer types
- */
-template <typename T>
-__device__ __forceinline__ T ThreadLoadVolatile(
-    T                       *ptr,
-    Int2Type<false>          is_primitive)
-{
-    typedef typename WordAlignment<T>::VolatileWord VolatileWord;   // Word type for memcopying
-    enum { NUM_WORDS = sizeof(T) / sizeof(VolatileWord) };
-
-    // Memcopy from aliased source into array of uninitialized words
-    typename WordAlignment<T>::UninitializedVolatileWords words;
-
-    #pragma unroll
-    for (int i = 0; i < NUM_WORDS; ++i)
-        words.buf[i] = reinterpret_cast<volatile VolatileWord*>(ptr)[i];
-
-    // Load from words
-    return *reinterpret_cast<T*>(words.buf);
-}
-
-
-/**
- * Load with LOAD_VOLATILE on pointer types
- */
-template <typename T>
-__device__ __forceinline__ T ThreadLoad(
-    T                       *ptr,
-    Int2Type<LOAD_VOLATILE> modifier,
-    Int2Type<true>          is_pointer)
-{
-    return ThreadLoadVolatile(ptr, Int2Type<Traits<T>::PRIMITIVE>());
-}
-
-
-#if (CUB_PTX_ARCH <= 130)
-
-/**
- * Load with LOAD_CG uses LOAD_CV in pre-SM20 PTX to ensure coherent reads when run on newer architectures with L1
- */
-template <typename T>
-__device__ __forceinline__ T ThreadLoad(
-    T                       *ptr,
-    Int2Type<LOAD_CG>       modifier,
-    Int2Type<true>          is_pointer)
-{
-    return ThreadLoad<LOAD_CV>(ptr);
-}
-
-#endif  // (CUB_PTX_ARCH <= 130)
-
-
-/**
- * Load with arbitrary MODIFIER on pointer types
- */
-template <typename T, int MODIFIER>
-__device__ __forceinline__ T ThreadLoad(
-    T                       *ptr,
-    Int2Type<MODIFIER>      modifier,
-    Int2Type<true>          is_pointer)
-{
-    typedef typename WordAlignment<T>::DeviceWord DeviceWord;
-    enum { NUM_WORDS = sizeof(T) / sizeof(DeviceWord) };
-
-    // Memcopy from aliased source into array of uninitialized words
-    typename WordAlignment<T>::UninitializedDeviceWords words;
-
-    IterateThreadLoad<PtxLoadModifier(MODIFIER), 0, NUM_WORDS>::Load(
-        reinterpret_cast<DeviceWord*>(ptr),
-        words.buf);
-
-    // Load from words
-    return *reinterpret_cast<T*>(words.buf);
-}
-
-
-/**
- * Generic ThreadLoad definition
- */
-template <
-    PtxLoadModifier MODIFIER,
-    typename InputIteratorRA>
-__device__ __forceinline__ typename std::iterator_traits<InputIteratorRA>::value_type ThreadLoad(InputIteratorRA itr)
-{
-    return ThreadLoad(
-        itr,
-        Int2Type<MODIFIER>(),
-        Int2Type<IsPointer<InputIteratorRA>::VALUE>());
-}
-
-
-
-#endif // DOXYGEN_SHOULD_SKIP_THIS
-
-
-/** @} */       // end group IoModule
-
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/thread/thread_operators.cuh b/lib/kokkos/TPL/cub/thread/thread_operators.cuh
deleted file mode 100644
index bfb3d7c1b5..0000000000
--- a/lib/kokkos/TPL/cub/thread/thread_operators.cuh
+++ /dev/null
@@ -1,145 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * Simple binary operator functor types
- */
-
-/******************************************************************************
- * Simple functor operators
- ******************************************************************************/
-
-#pragma once
-
-#include "../util_macro.cuh"
-#include "../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-/**
- * \addtogroup ThreadModule
- * @{
- */
-
-/**
- * \brief Default equality functor
- */
-struct Equality
-{
-    /// Boolean equality operator, returns <tt>(a == b)</tt>
-    template <typename T>
-    __host__ __device__ __forceinline__ bool operator()(const T &a, const T &b)
-    {
-        return a == b;
-    }
-};
-
-
-/**
- * \brief Default inequality functor
- */
-struct Inequality
-{
-    /// Boolean inequality operator, returns <tt>(a != b)</tt>
-    template <typename T>
-    __host__ __device__ __forceinline__ bool operator()(const T &a, const T &b)
-    {
-        return a != b;
-    }
-};
-
-
-/**
- * \brief Default sum functor
- */
-struct Sum
-{
-    /// Boolean sum operator, returns <tt>a + b</tt>
-    template <typename T>
-    __host__ __device__ __forceinline__ T operator()(const T &a, const T &b)
-    {
-        return a + b;
-    }
-};
-
-
-/**
- * \brief Default max functor
- */
-struct Max
-{
-    /// Boolean max operator, returns <tt>(a > b) ? a : b</tt>
-    template <typename T>
-    __host__ __device__ __forceinline__ T operator()(const T &a, const T &b)
-    {
-        return CUB_MAX(a, b);
-    }
-};
-
-
-/**
- * \brief Default min functor
- */
-struct Min
-{
-    /// Boolean min operator, returns <tt>(a < b) ? a : b</tt>
-    template <typename T>
-    __host__ __device__ __forceinline__ T operator()(const T &a, const T &b)
-    {
-        return CUB_MIN(a, b);
-    }
-};
-
-
-/**
- * \brief Default cast functor
- */
-template <typename B>
-struct Cast
-{
-    /// Boolean max operator, returns <tt>(a > b) ? a : b</tt>
-    template <typename A>
-    __host__ __device__ __forceinline__ B operator()(const A &a)
-    {
-        return (B) a;
-    }
-};
-
-
-
-/** @} */       // end group ThreadModule
-
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/thread/thread_reduce.cuh b/lib/kokkos/TPL/cub/thread/thread_reduce.cuh
deleted file mode 100644
index 374fd77ae1..0000000000
--- a/lib/kokkos/TPL/cub/thread/thread_reduce.cuh
+++ /dev/null
@@ -1,145 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * Thread utilities for sequential reduction over statically-sized array types
- */
-
-#pragma once
-
-#include "../thread/thread_operators.cuh"
-#include "../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-/**
- * \addtogroup ThreadModule
- * @{
- */
-
-/**
- * \name Sequential reduction over statically-sized array types
- * @{
- */
-
-/**
- * \brief Perform a sequential reduction over \p LENGTH elements of the \p input array, seeded with the specified \p prefix.  The aggregate is returned.
- *
- * \tparam LENGTH     Length of input array
- * \tparam T          <b>[inferred]</b> The data type to be reduced.
- * \tparam ScanOp     <b>[inferred]</b> Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>
- */
-template <
-    int         LENGTH,
-    typename    T,
-    typename    ReductionOp>
-__device__ __forceinline__ T ThreadReduce(
-    T*          input,                  ///< [in] Input array
-    ReductionOp reduction_op,           ///< [in] Binary reduction operator
-    T           prefix)                 ///< [in] Prefix to seed reduction with
-{
-    #pragma unroll
-    for (int i = 0; i < LENGTH; ++i)
-    {
-        prefix = reduction_op(prefix, input[i]);
-    }
-
-    return prefix;
-}
-
-
-/**
- * \brief Perform a sequential reduction over \p LENGTH elements of the \p input array.  The aggregate is returned.
- *
- * \tparam LENGTH     Length of input array
- * \tparam T          <b>[inferred]</b> The data type to be reduced.
- * \tparam ScanOp     <b>[inferred]</b> Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>
- */
-template <
-    int         LENGTH,
-    typename    T,
-    typename    ReductionOp>
-__device__ __forceinline__ T ThreadReduce(
-    T*          input,                  ///< [in] Input array
-    ReductionOp reduction_op)           ///< [in] Binary reduction operator
-{
-    T prefix = input[0];
-    return ThreadReduce<LENGTH - 1>(input + 1, reduction_op, prefix);
-}
-
-
-/**
- * \brief Perform a sequential reduction over the statically-sized \p input array, seeded with the specified \p prefix.  The aggregate is returned.
- *
- * \tparam LENGTH     <b>[inferred]</b> Length of \p input array
- * \tparam T          <b>[inferred]</b> The data type to be reduced.
- * \tparam ScanOp     <b>[inferred]</b> Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>
- */
-template <
-    int         LENGTH,
-    typename    T,
-    typename    ReductionOp>
-__device__ __forceinline__ T ThreadReduce(
-    T           (&input)[LENGTH],       ///< [in] Input array
-    ReductionOp reduction_op,           ///< [in] Binary reduction operator
-    T           prefix)                 ///< [in] Prefix to seed reduction with
-{
-    return ThreadReduce<LENGTH>(input, reduction_op, prefix);
-}
-
-
-/**
- * \brief Serial reduction with the specified operator
- *
- * \tparam LENGTH     <b>[inferred]</b> Length of \p input array
- * \tparam T          <b>[inferred]</b> The data type to be reduced.
- * \tparam ScanOp     <b>[inferred]</b> Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>
- */
-template <
-    int         LENGTH,
-    typename    T,
-    typename    ReductionOp>
-__device__ __forceinline__ T ThreadReduce(
-    T           (&input)[LENGTH],       ///< [in] Input array
-    ReductionOp reduction_op)           ///< [in] Binary reduction operator
-{
-    return ThreadReduce<LENGTH>((T*) input, reduction_op);
-}
-
-
-//@}  end member group
-
-/** @} */       // end group ThreadModule
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/thread/thread_scan.cuh b/lib/kokkos/TPL/cub/thread/thread_scan.cuh
deleted file mode 100644
index b43bbcf00e..0000000000
--- a/lib/kokkos/TPL/cub/thread/thread_scan.cuh
+++ /dev/null
@@ -1,231 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * Thread utilities for sequential prefix scan over statically-sized array types
- */
-
-#pragma once
-
-#include "../thread/thread_operators.cuh"
-#include "../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-/**
- * \addtogroup ThreadModule
- * @{
- */
-
-/**
- * \name Sequential prefix scan over statically-sized array types
- * @{
- */
-
-/**
- * \brief Perform a sequential exclusive prefix scan over \p LENGTH elements of the \p input array, seeded with the specified \p prefix.  The aggregate is returned.
- *
- * \tparam LENGTH     Length of \p input and \p output arrays
- * \tparam T          <b>[inferred]</b> The data type to be scanned.
- * \tparam ScanOp     <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
- */
-template <
-    int         LENGTH,
-    typename    T,
-    typename    ScanOp>
-__device__ __forceinline__ T ThreadScanExclusive(
-    T           *input,                 ///< [in] Input array
-    T           *output,                ///< [out] Output array (may be aliased to \p input)
-    ScanOp      scan_op,                ///< [in] Binary scan operator
-    T           prefix,                 ///< [in] Prefix to seed scan with
-    bool        apply_prefix = true)    ///< [in] Whether or not the calling thread should apply its prefix.  If not, the first output element is undefined.  (Handy for preventing thread-0 from applying a prefix.)
-{
-    T inclusive = input[0];
-    if (apply_prefix)
-    {
-        inclusive = scan_op(prefix, inclusive);
-    }
-    output[0] = prefix;
-    T exclusive = inclusive;
-
-    #pragma unroll
-    for (int i = 1; i < LENGTH; ++i)
-    {
-        inclusive = scan_op(exclusive, input[i]);
-        output[i] = exclusive;
-        exclusive = inclusive;
-    }
-
-    return inclusive;
-}
-
-
-/**
- * \brief Perform a sequential exclusive prefix scan over the statically-sized \p input array, seeded with the specified \p prefix.  The aggregate is returned.
- *
- * \tparam LENGTH     <b>[inferred]</b> Length of \p input and \p output arrays
- * \tparam T          <b>[inferred]</b> The data type to be scanned.
- * \tparam ScanOp     <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
- */
-template <
-    int         LENGTH,
-    typename    T,
-    typename    ScanOp>
-__device__ __forceinline__ T ThreadScanExclusive(
-    T           (&input)[LENGTH],       ///< [in] Input array
-    T           (&output)[LENGTH],      ///< [out] Output array (may be aliased to \p input)
-    ScanOp      scan_op,                ///< [in] Binary scan operator
-    T           prefix,                 ///< [in] Prefix to seed scan with
-    bool        apply_prefix = true)    ///< [in] Whether or not the calling thread should apply its prefix.  (Handy for preventing thread-0 from applying a prefix.)
-{
-    return ThreadScanExclusive<LENGTH>((T*) input, (T*) output, scan_op, prefix);
-}
-
-
-/**
- * \brief Perform a sequential inclusive prefix scan over \p LENGTH elements of the \p input array.  The aggregate is returned.
- *
- * \tparam LENGTH     Length of \p input and \p output arrays
- * \tparam T          <b>[inferred]</b> The data type to be scanned.
- * \tparam ScanOp     <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
- */
-template <
-    int         LENGTH,
-    typename    T,
-    typename    ScanOp>
-__device__ __forceinline__ T ThreadScanInclusive(
-    T           *input,                 ///< [in] Input array
-    T           *output,                ///< [out] Output array (may be aliased to \p input)
-    ScanOp      scan_op)                ///< [in] Binary scan operator
-{
-    T inclusive = input[0];
-    output[0] = inclusive;
-
-    // Continue scan
-    #pragma unroll
-    for (int i = 0; i < LENGTH; ++i)
-    {
-        inclusive = scan_op(inclusive, input[i]);
-        output[i] = inclusive;
-    }
-
-    return inclusive;
-}
-
-
-/**
- * \brief Perform a sequential inclusive prefix scan over the statically-sized \p input array.  The aggregate is returned.
- *
- * \tparam LENGTH     <b>[inferred]</b> Length of \p input and \p output arrays
- * \tparam T          <b>[inferred]</b> The data type to be scanned.
- * \tparam ScanOp     <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
- */
-template <
-    int         LENGTH,
-    typename    T,
-    typename    ScanOp>
-__device__ __forceinline__ T ThreadScanInclusive(
-    T           (&input)[LENGTH],       ///< [in] Input array
-    T           (&output)[LENGTH],      ///< [out] Output array (may be aliased to \p input)
-    ScanOp      scan_op)                ///< [in] Binary scan operator
-{
-    return ThreadScanInclusive<LENGTH>((T*) input, (T*) output, scan_op);
-}
-
-
-/**
- * \brief Perform a sequential inclusive prefix scan over \p LENGTH elements of the \p input array, seeded with the specified \p prefix.  The aggregate is returned.
- *
- * \tparam LENGTH     Length of \p input and \p output arrays
- * \tparam T          <b>[inferred]</b> The data type to be scanned.
- * \tparam ScanOp     <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
- */
-template <
-    int         LENGTH,
-    typename    T,
-    typename    ScanOp>
-__device__ __forceinline__ T ThreadScanInclusive(
-    T           *input,                 ///< [in] Input array
-    T           *output,                ///< [out] Output array (may be aliased to \p input)
-    ScanOp      scan_op,                ///< [in] Binary scan operator
-    T           prefix,                 ///< [in] Prefix to seed scan with
-    bool        apply_prefix = true)    ///< [in] Whether or not the calling thread should apply its prefix.  (Handy for preventing thread-0 from applying a prefix.)
-{
-    T inclusive = input[0];
-    if (apply_prefix)
-    {
-        inclusive = scan_op(prefix, inclusive);
-    }
-    output[0] = inclusive;
-
-    // Continue scan
-    #pragma unroll
-    for (int i = 1; i < LENGTH; ++i)
-    {
-        inclusive = scan_op(inclusive, input[i]);
-        output[i] = inclusive;
-    }
-
-    return inclusive;
-}
-
-
-/**
- * \brief Perform a sequential inclusive prefix scan over the statically-sized \p input array, seeded with the specified \p prefix.  The aggregate is returned.
- *
- * \tparam LENGTH     <b>[inferred]</b> Length of \p input and \p output arrays
- * \tparam T          <b>[inferred]</b> The data type to be scanned.
- * \tparam ScanOp     <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
- */
-template <
-    int         LENGTH,
-    typename    T,
-    typename    ScanOp>
-__device__ __forceinline__ T ThreadScanInclusive(
-    T           (&input)[LENGTH],       ///< [in] Input array
-    T           (&output)[LENGTH],      ///< [out] Output array (may be aliased to \p input)
-    ScanOp      scan_op,                ///< [in] Binary scan operator
-    T           prefix,                 ///< [in] Prefix to seed scan with
-    bool        apply_prefix = true)    ///< [in] Whether or not the calling thread should apply its prefix.  (Handy for preventing thread-0 from applying a prefix.)
-{
-    return ThreadScanInclusive<LENGTH>((T*) input, (T*) output, scan_op, prefix, apply_prefix);
-}
-
-
-//@}  end member group
-
-/** @} */       // end group ThreadModule
-
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/thread/thread_store.cuh b/lib/kokkos/TPL/cub/thread/thread_store.cuh
deleted file mode 100644
index 8d39e07b1d..0000000000
--- a/lib/kokkos/TPL/cub/thread/thread_store.cuh
+++ /dev/null
@@ -1,412 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * Thread utilities for writing memory using PTX cache modifiers.
- */
-
-#pragma once
-
-#include <cuda.h>
-
-#include "../util_ptx.cuh"
-#include "../util_type.cuh"
-#include "../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-/**
- * \addtogroup IoModule
- * @{
- */
-
-
-//-----------------------------------------------------------------------------
-// Tags and constants
-//-----------------------------------------------------------------------------
-
-/**
- * \brief Enumeration of PTX cache-modifiers for memory store operations.
- */
-enum PtxStoreModifier
-{
-    STORE_DEFAULT,              ///< Default (no modifier)
-    STORE_WB,                   ///< Cache write-back all coherent levels
-    STORE_CG,                   ///< Cache at global level
-    STORE_CS,                   ///< Cache streaming (likely to be accessed once)
-    STORE_WT,                   ///< Cache write-through (to system memory)
-    STORE_VOLATILE,             ///< Volatile shared (any memory space)
-};
-
-
-/**
- * \name Simple I/O
- * @{
- */
-
-/**
- * \brief Thread utility for writing memory using cub::PtxStoreModifier cache modifiers.
- *
- * Cache modifiers will only be effected for built-in types (i.e., C++
- * primitives and CUDA vector-types).
- *
- * For example:
- * \par
- * \code
- * #include <cub/cub.cuh>
- *
- * // 32-bit store using cache-global modifier:
- * int *d_out;
- * int val;
- * cub::ThreadStore<cub::STORE_CG>(d_out + threadIdx.x, val);
- *
- * // 16-bit store using default modifier
- * short *d_out;
- * short val;
- * cub::ThreadStore<cub::STORE_DEFAULT>(d_out + threadIdx.x, val);
- *
- * // 256-bit store using write-through modifier
- * double4 *d_out;
- * double4 val;
- * cub::ThreadStore<cub::STORE_WT>(d_out + threadIdx.x, val);
- *
- * // 96-bit store using default cache modifier (ignoring STORE_CS)
- * struct TestFoo { bool a; short b; };
- * TestFoo *d_struct;
- * TestFoo val;
- * cub::ThreadStore<cub::STORE_CS>(d_out + threadIdx.x, val);
- * \endcode
- *
- */
-template <
-    PtxStoreModifier MODIFIER,
-    typename OutputIteratorRA,
-    typename T>
-__device__ __forceinline__ void ThreadStore(OutputIteratorRA itr, T val);
-
-
-//@}  end member group
-
-
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-
-/**
- * Define a int4 (16B) ThreadStore specialization for the given PTX load modifier
- */
-#define CUB_STORE_16(cub_modifier, ptx_modifier)                                            \
-    template<>                                                                              \
-    __device__ __forceinline__ void ThreadStore<cub_modifier, int4*, int4>(int4* ptr, int4 val)              \
-    {                                                                                       \
-        asm volatile ("st."#ptx_modifier".v4.s32 [%0], {%1, %2, %3, %4};" : :               \
-            _CUB_ASM_PTR_(ptr),                                                             \
-            "r"(val.x),                                                                     \
-            "r"(val.y),                                                                     \
-            "r"(val.z),                                                                     \
-            "r"(val.w));                                                                    \
-    }                                                                                       \
-    template<>                                                                              \
-    __device__ __forceinline__ void ThreadStore<cub_modifier, longlong2*, longlong2>(longlong2* ptr, longlong2 val)              \
-    {                                                                                       \
-        asm volatile ("st."#ptx_modifier".v2.s64 [%0], {%1, %2};" : :                       \
-            _CUB_ASM_PTR_(ptr),                                                             \
-            "l"(val.x),                                                                     \
-            "l"(val.y));                                                                    \
-    }
-
-
-/**
- * Define a int2 (8B) ThreadStore specialization for the given PTX load modifier
- */
-#define CUB_STORE_8(cub_modifier, ptx_modifier)                                             \
-    template<>                                                                              \
-    __device__ __forceinline__ void ThreadStore<cub_modifier, short4*, short4>(short4* ptr, short4 val)              \
-    {                                                                                       \
-        asm volatile ("st."#ptx_modifier".v4.s16 [%0], {%1, %2, %3, %4};" : :               \
-            _CUB_ASM_PTR_(ptr),                                                             \
-            "h"(val.x),                                                                     \
-            "h"(val.y),                                                                     \
-            "h"(val.z),                                                                     \
-            "h"(val.w));                                                                    \
-    }                                                                                       \
-    template<>                                                                              \
-    __device__ __forceinline__ void ThreadStore<cub_modifier, int2*, int2>(int2* ptr, int2 val)              \
-    {                                                                                       \
-        asm volatile ("st."#ptx_modifier".v2.s32 [%0], {%1, %2};" : :                       \
-            _CUB_ASM_PTR_(ptr),                                                             \
-            "r"(val.x),                                                                     \
-            "r"(val.y));                                                                    \
-    }                                                                                       \
-    template<>                                                                              \
-    __device__ __forceinline__ void ThreadStore<cub_modifier, long long*, long long>(long long* ptr, long long val)                 \
-    {                                                                                       \
-        asm volatile ("st."#ptx_modifier".s64 [%0], %1;" : :                                \
-            _CUB_ASM_PTR_(ptr),                                                             \
-            "l"(val));                                                                      \
-    }
-
-/**
- * Define a int (4B) ThreadStore specialization for the given PTX load modifier
- */
-#define CUB_STORE_4(cub_modifier, ptx_modifier)                                             \
-    template<>                                                                              \
-    __device__ __forceinline__ void ThreadStore<cub_modifier, int*, int>(int* ptr, int val)                 \
-    {                                                                                       \
-        asm volatile ("st."#ptx_modifier".s32 [%0], %1;" : :                                \
-            _CUB_ASM_PTR_(ptr),                                                             \
-            "r"(val));                                                                      \
-    }
-
-
-/**
- * Define a short (2B) ThreadStore specialization for the given PTX load modifier
- */
-#define CUB_STORE_2(cub_modifier, ptx_modifier)                                             \
-    template<>                                                                              \
-    __device__ __forceinline__ void ThreadStore<cub_modifier, short*, short>(short* ptr, short val)           \
-    {                                                                                       \
-        asm volatile ("st."#ptx_modifier".s16 [%0], %1;" : :                                \
-            _CUB_ASM_PTR_(ptr),                                                             \
-            "h"(val));                                                                      \
-    }
-
-
-/**
- * Define a char (1B) ThreadStore specialization for the given PTX load modifier
- */
-#define CUB_STORE_1(cub_modifier, ptx_modifier)                                             \
-    template<>                                                                              \
-    __device__ __forceinline__ void ThreadStore<cub_modifier, char*, char>(char* ptr, char val)              \
-    {                                                                                       \
-        asm volatile (                                                                      \
-        "{"                                                                                 \
-        "   .reg .s8 datum;"                                                                \
-        "   cvt.s8.s16 datum, %1;"                                                          \
-        "   st."#ptx_modifier".s8 [%0], datum;"                                             \
-        "}" : :                                                                             \
-            _CUB_ASM_PTR_(ptr),                                                             \
-            "h"(short(val)));                                                               \
-    }
-
-/**
- * Define powers-of-two ThreadStore specializations for the given PTX load modifier
- */
-#define CUB_STORE_ALL(cub_modifier, ptx_modifier)                                           \
-    CUB_STORE_16(cub_modifier, ptx_modifier)                                                \
-    CUB_STORE_8(cub_modifier, ptx_modifier)                                                 \
-    CUB_STORE_4(cub_modifier, ptx_modifier)                                                 \
-    CUB_STORE_2(cub_modifier, ptx_modifier)                                                 \
-    CUB_STORE_1(cub_modifier, ptx_modifier)                                                 \
-
-
-/**
- * Define ThreadStore specializations for the various PTX load modifiers
- */
-#if CUB_PTX_ARCH >= 200
-    CUB_STORE_ALL(STORE_WB, ca)
-    CUB_STORE_ALL(STORE_CG, cg)
-    CUB_STORE_ALL(STORE_CS, cs)
-    CUB_STORE_ALL(STORE_WT, cv)
-#else
-    // STORE_WT on SM10-13 uses "volatile.global" to ensure writes to last level
-    CUB_STORE_ALL(STORE_WT, volatile.global)
-#endif
-
-
-
-/// Helper structure for templated store iteration (inductive case)
-template <PtxStoreModifier MODIFIER, int COUNT, int MAX>
-struct IterateThreadStore
-{
-    template <typename T>
-    static __device__ __forceinline__ void Store(T *ptr, T *vals)
-    {
-        ThreadStore<MODIFIER>(ptr + COUNT, vals[COUNT]);
-        IterateThreadStore<MODIFIER, COUNT + 1, MAX>::Store(ptr, vals);
-    }
-};
-
-/// Helper structure for templated store iteration (termination case)
-template <PtxStoreModifier MODIFIER, int MAX>
-struct IterateThreadStore<MODIFIER, MAX, MAX>
-{
-    template <typename T>
-    static __device__ __forceinline__ void Store(T *ptr, T *vals) {}
-};
-
-
-
-
-/**
- * Store with STORE_DEFAULT on iterator types
- */
-template <typename OutputIteratorRA, typename T>
-__device__ __forceinline__ void ThreadStore(
-    OutputIteratorRA            itr,
-    T                           val,
-    Int2Type<STORE_DEFAULT>     modifier,
-    Int2Type<false>             is_pointer)
-{
-    *itr = val;
-}
-
-
-/**
- * Store with STORE_DEFAULT on pointer types
- */
-template <typename T>
-__device__ __forceinline__ void ThreadStore(
-    T                           *ptr,
-    T                           val,
-    Int2Type<STORE_DEFAULT>     modifier,
-    Int2Type<true>              is_pointer)
-{
-    *ptr = val;
-}
-
-
-/**
- * Store with STORE_VOLATILE on primitive pointer types
- */
-template <typename T>
-__device__ __forceinline__ void ThreadStoreVolatile(
-    T                           *ptr,
-    T                           val,
-    Int2Type<true>              is_primitive)
-{
-    *reinterpret_cast<volatile T*>(ptr) = val;
-}
-
-
-/**
- * Store with STORE_VOLATILE on non-primitive pointer types
- */
-template <typename T>
-__device__ __forceinline__ void ThreadStoreVolatile(
-    T                           *ptr,
-    T                           val,
-    Int2Type<false>             is_primitive)
-{
-    typedef typename WordAlignment<T>::VolatileWord VolatileWord;   // Word type for memcopying
-    enum { NUM_WORDS = sizeof(T) / sizeof(VolatileWord) };
-
-    // Store into array of uninitialized words
-    typename WordAlignment<T>::UninitializedVolatileWords words;
-    *reinterpret_cast<T*>(words.buf) = val;
-
-    // Memcopy words to aliased destination
-    #pragma unroll
-    for (int i = 0; i < NUM_WORDS; ++i)
-        reinterpret_cast<volatile VolatileWord*>(ptr)[i] = words.buf[i];
-}
-
-
-/**
- * Store with STORE_VOLATILE on pointer types
- */
-template <typename T>
-__device__ __forceinline__ void ThreadStore(
-    T                           *ptr,
-    T                           val,
-    Int2Type<STORE_VOLATILE>    modifier,
-    Int2Type<true>              is_pointer)
-{
-    ThreadStoreVolatile(ptr, val, Int2Type<Traits<T>::PRIMITIVE>());
-}
-
-
-#if (CUB_PTX_ARCH <= 350)
-
-/**
- * Store with STORE_CG on pointer types (uses STORE_DEFAULT on current architectures)
- */
-template <typename T>
-__device__ __forceinline__ void ThreadStore(
-    T                           *ptr,
-    T                           val,
-    Int2Type<STORE_CG>          modifier,
-    Int2Type<true>              is_pointer)
-{
-    ThreadStore<STORE_DEFAULT>(ptr, val);
-}
-
-#endif  // (CUB_PTX_ARCH <= 350)
-
-
-/**
- * Store with arbitrary MODIFIER on pointer types
- */
-template <typename T, int MODIFIER>
-__device__ __forceinline__ void ThreadStore(
-    T                           *ptr,
-    T                           val,
-    Int2Type<MODIFIER>          modifier,
-    Int2Type<true>              is_pointer)
-{
-    typedef typename WordAlignment<T>::DeviceWord DeviceWord;   // Word type for memcopying
-    enum { NUM_WORDS = sizeof(T) / sizeof(DeviceWord) };
-
-    // Store into array of uninitialized words
-    typename WordAlignment<T>::UninitializedDeviceWords words;
-    *reinterpret_cast<T*>(words.buf) = val;
-
-    // Memcopy words to aliased destination
-    IterateThreadStore<PtxStoreModifier(MODIFIER), 0, NUM_WORDS>::Store(
-        reinterpret_cast<DeviceWord*>(ptr),
-        words.buf);
-}
-
-
-/**
- * Generic ThreadStore definition
- */
-template <PtxStoreModifier MODIFIER, typename OutputIteratorRA, typename T>
-__device__ __forceinline__ void ThreadStore(OutputIteratorRA itr, T val)
-{
-    ThreadStore(
-        itr,
-        val,
-        Int2Type<MODIFIER>(),
-        Int2Type<IsPointer<OutputIteratorRA>::VALUE>());
-}
-
-
-
-#endif // DOXYGEN_SHOULD_SKIP_THIS
-
-
-/** @} */       // end group IoModule
-
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/util_allocator.cuh b/lib/kokkos/TPL/cub/util_allocator.cuh
deleted file mode 100644
index ae40f33050..0000000000
--- a/lib/kokkos/TPL/cub/util_allocator.cuh
+++ /dev/null
@@ -1,661 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- *
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- *
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/******************************************************************************
- * Simple caching allocator for device memory allocations. The allocator is
- * thread-safe and capable of managing device allocations on multiple devices.
- ******************************************************************************/
-
-#pragma once
-
-#ifndef __CUDA_ARCH__
-    #include <set>              // NVCC (EDG, really) takes FOREVER to compile std::map
-    #include <map>
-#endif
-
-#include <math.h>
-
-#include "util_namespace.cuh"
-#include "util_debug.cuh"
-
-#include "host/spinlock.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-/**
- * \addtogroup UtilModule
- * @{
- */
-
-
-/******************************************************************************
- * CachingDeviceAllocator (host use)
- ******************************************************************************/
-
-/**
- * \brief A simple caching allocator for device memory allocations.
- *
- * \par Overview
- * The allocator is thread-safe and is capable of managing cached device allocations
- * on multiple devices.  It behaves as follows:
- *
- * \par
- * - Allocations categorized by bin size.
- * - Bin sizes progress geometrically in accordance with the growth factor
- *   \p bin_growth provided during construction.  Unused device allocations within
- *   a larger bin cache are not reused for allocation requests that categorize to
- *   smaller bin sizes.
- * - Allocation requests below (\p bin_growth ^ \p min_bin) are rounded up to
- *   (\p bin_growth ^ \p min_bin).
- * - Allocations above (\p bin_growth ^ \p max_bin) are not rounded up to the nearest
- *   bin and are simply freed when they are deallocated instead of being returned
- *   to a bin-cache.
- * - %If the total storage of cached allocations on a given device will exceed
- *   \p max_cached_bytes, allocations for that device are simply freed when they are
- *   deallocated instead of being returned to their bin-cache.
- *
- * \par
- * For example, the default-constructed CachingDeviceAllocator is configured with:
- * - \p bin_growth = 8
- * - \p min_bin = 3
- * - \p max_bin = 7
- * - \p max_cached_bytes = 6MB - 1B
- *
- * \par
- * which delineates five bin-sizes: 512B, 4KB, 32KB, 256KB, and 2MB
- * and sets a maximum of 6,291,455 cached bytes per device
- *
- */
-struct CachingDeviceAllocator
-{
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-
-    //---------------------------------------------------------------------
-    // Type definitions and constants
-    //---------------------------------------------------------------------
-
-    enum
-    {
-        /// Invalid device ordinal
-        INVALID_DEVICE_ORDINAL = -1,
-    };
-
-    /**
-     * Integer pow function for unsigned base and exponent
-     */
-    static unsigned int IntPow(
-        unsigned int base,
-        unsigned int exp)
-    {
-        unsigned int retval = 1;
-        while (exp > 0)
-        {
-            if (exp & 1) {
-                retval = retval * base;        // multiply the result by the current base
-            }
-            base = base * base;                // square the base
-            exp = exp >> 1;                    // divide the exponent in half
-        }
-        return retval;
-    }
-
-
-    /**
-     * Round up to the nearest power-of
-     */
-    static void NearestPowerOf(
-        unsigned int &power,
-        size_t &rounded_bytes,
-        unsigned int base,
-        size_t value)
-    {
-        power = 0;
-        rounded_bytes = 1;
-
-        while (rounded_bytes < value)
-        {
-            rounded_bytes *= base;
-            power++;
-        }
-    }
-
-    /**
-     * Descriptor for device memory allocations
-     */
-    struct BlockDescriptor
-    {
-        int   device;        // device ordinal
-        void*           d_ptr;      // Device pointer
-        size_t          bytes;      // Size of allocation in bytes
-        unsigned int    bin;        // Bin enumeration
-
-        // Constructor
-        BlockDescriptor(void *d_ptr, int device) :
-            d_ptr(d_ptr),
-            bytes(0),
-            bin(0),
-            device(device) {}
-
-        // Constructor
-        BlockDescriptor(size_t bytes, unsigned int bin, int device) :
-            d_ptr(NULL),
-            bytes(bytes),
-            bin(bin),
-            device(device) {}
-
-        // Comparison functor for comparing device pointers
-        static bool PtrCompare(const BlockDescriptor &a, const BlockDescriptor &b)
-        {
-            if (a.device < b.device) {
-                return true;
-            } else if (a.device > b.device) {
-                return false;
-            } else {
-                return (a.d_ptr < b.d_ptr);
-            }
-        }
-
-        // Comparison functor for comparing allocation sizes
-        static bool SizeCompare(const BlockDescriptor &a, const BlockDescriptor &b)
-        {
-            if (a.device < b.device) {
-                return true;
-            } else if (a.device > b.device) {
-                return false;
-            } else {
-                return (a.bytes < b.bytes);
-            }
-        }
-    };
-
-    /// BlockDescriptor comparator function interface
-    typedef bool (*Compare)(const BlockDescriptor &, const BlockDescriptor &);
-
-#ifndef __CUDA_ARCH__   // Only define STL container members in host code
-
-    /// Set type for cached blocks (ordered by size)
-    typedef std::multiset<BlockDescriptor, Compare> CachedBlocks;
-
-    /// Set type for live blocks (ordered by ptr)
-    typedef std::multiset<BlockDescriptor, Compare> BusyBlocks;
-
-    /// Map type of device ordinals to the number of cached bytes cached by each device
-    typedef std::map<int, size_t> GpuCachedBytes;
-
-#endif // __CUDA_ARCH__
-
-    //---------------------------------------------------------------------
-    // Fields
-    //---------------------------------------------------------------------
-
-    Spinlock        spin_lock;          /// Spinlock for thread-safety
-
-    unsigned int    bin_growth;         /// Geometric growth factor for bin-sizes
-    unsigned int    min_bin;            /// Minimum bin enumeration
-    unsigned int    max_bin;            /// Maximum bin enumeration
-
-    size_t          min_bin_bytes;      /// Minimum bin size
-    size_t          max_bin_bytes;      /// Maximum bin size
-    size_t          max_cached_bytes;   /// Maximum aggregate cached bytes per device
-
-    bool            debug;              /// Whether or not to print (de)allocation events to stdout
-    bool            skip_cleanup;       /// Whether or not to skip a call to FreeAllCached() when destructor is called.  (The CUDA runtime may have already shut down for statically declared allocators)
-
-#ifndef __CUDA_ARCH__   // Only define STL container members in host code
-
-    GpuCachedBytes  cached_bytes;       /// Map of device ordinal to aggregate cached bytes on that device
-    CachedBlocks    cached_blocks;      /// Set of cached device allocations available for reuse
-    BusyBlocks      live_blocks;        /// Set of live device allocations currently in use
-
-#endif // __CUDA_ARCH__
-
-#endif // DOXYGEN_SHOULD_SKIP_THIS
-
-    //---------------------------------------------------------------------
-    // Methods
-    //---------------------------------------------------------------------
-
-    /**
-     * \brief Constructor.
-     */
-    CachingDeviceAllocator(
-        unsigned int bin_growth,    ///< Geometric growth factor for bin-sizes
-        unsigned int min_bin,       ///< Minimum bin
-        unsigned int max_bin,       ///< Maximum bin
-        size_t max_cached_bytes)    ///< Maximum aggregate cached bytes per device
-    :
-    #ifndef __CUDA_ARCH__   // Only define STL container members in host code
-            cached_blocks(BlockDescriptor::SizeCompare),
-            live_blocks(BlockDescriptor::PtrCompare),
-    #endif
-            debug(false),
-            spin_lock(0),
-            bin_growth(bin_growth),
-            min_bin(min_bin),
-            max_bin(max_bin),
-            min_bin_bytes(IntPow(bin_growth, min_bin)),
-            max_bin_bytes(IntPow(bin_growth, max_bin)),
-            max_cached_bytes(max_cached_bytes)
-    {}
-
-
-    /**
-     * \brief Default constructor.
-     *
-     * Configured with:
-     * \par
-     * - \p bin_growth = 8
-     * - \p min_bin = 3
-     * - \p max_bin = 7
-     * - \p max_cached_bytes = (\p bin_growth ^ \p max_bin) * 3) - 1 = 6,291,455 bytes
-     *
-     * which delineates five bin-sizes: 512B, 4KB, 32KB, 256KB, and 2MB and
-     * sets a maximum of 6,291,455 cached bytes per device
-     */
-    CachingDeviceAllocator(bool skip_cleanup = false) :
-    #ifndef __CUDA_ARCH__   // Only define STL container members in host code
-        cached_blocks(BlockDescriptor::SizeCompare),
-        live_blocks(BlockDescriptor::PtrCompare),
-    #endif
-        skip_cleanup(skip_cleanup),
-        debug(false),
-        spin_lock(0),
-        bin_growth(8),
-        min_bin(3),
-        max_bin(7),
-        min_bin_bytes(IntPow(bin_growth, min_bin)),
-        max_bin_bytes(IntPow(bin_growth, max_bin)),
-        max_cached_bytes((max_bin_bytes * 3) - 1)
-    {}
-
-
-    /**
-     * \brief Sets the limit on the number bytes this allocator is allowed to cache per device.
-     */
-    cudaError_t SetMaxCachedBytes(
-        size_t max_cached_bytes)
-    {
-    #ifdef __CUDA_ARCH__
-        // Caching functionality only defined on host
-        return CubDebug(cudaErrorInvalidConfiguration);
-    #else
-
-        // Lock
-        Lock(&spin_lock);
-
-        this->max_cached_bytes = max_cached_bytes;
-
-        if (debug) CubLog("New max_cached_bytes(%lld)\n", (long long) max_cached_bytes);
-
-        // Unlock
-        Unlock(&spin_lock);
-
-        return cudaSuccess;
-
-    #endif  // __CUDA_ARCH__
-    }
-
-
-    /**
-     * \brief Provides a suitable allocation of device memory for the given size on the specified device
-     */
-    cudaError_t DeviceAllocate(
-        void** d_ptr,
-        size_t bytes,
-        int device)
-    {
-    #ifdef __CUDA_ARCH__
-        // Caching functionality only defined on host
-        return CubDebug(cudaErrorInvalidConfiguration);
-    #else
-
-        bool locked                     = false;
-        int entrypoint_device           = INVALID_DEVICE_ORDINAL;
-        cudaError_t error               = cudaSuccess;
-
-        // Round up to nearest bin size
-        unsigned int bin;
-        size_t bin_bytes;
-        NearestPowerOf(bin, bin_bytes, bin_growth, bytes);
-        if (bin < min_bin) {
-            bin = min_bin;
-            bin_bytes = min_bin_bytes;
-        }
-
-        // Check if bin is greater than our maximum bin
-        if (bin > max_bin)
-        {
-            // Allocate the request exactly and give out-of-range bin
-            bin = (unsigned int) -1;
-            bin_bytes = bytes;
-        }
-
-        BlockDescriptor search_key(bin_bytes, bin, device);
-
-        // Lock
-        if (!locked) {
-            Lock(&spin_lock);
-            locked = true;
-        }
-
-        do {
-            // Find a free block big enough within the same bin on the same device
-            CachedBlocks::iterator block_itr = cached_blocks.lower_bound(search_key);
-            if ((block_itr != cached_blocks.end()) &&
-                (block_itr->device == device) &&
-                (block_itr->bin == search_key.bin))
-            {
-                // Reuse existing cache block.  Insert into live blocks.
-                search_key = *block_itr;
-                live_blocks.insert(search_key);
-
-                // Remove from free blocks
-                cached_blocks.erase(block_itr);
-                cached_bytes[device] -= search_key.bytes;
-
-                if (debug) CubLog("\tdevice %d reused cached block (%lld bytes). %lld available blocks cached (%lld bytes), %lld live blocks outstanding.\n",
-                    device, (long long) search_key.bytes, (long long) cached_blocks.size(), (long long) cached_bytes[device], (long long) live_blocks.size());
-            }
-            else
-            {
-                // Need to allocate a new cache block. Unlock.
-                if (locked) {
-                    Unlock(&spin_lock);
-                    locked = false;
-                }
-
-                // Set to specified device
-                if (CubDebug(error = cudaGetDevice(&entrypoint_device))) break;
-                if (CubDebug(error = cudaSetDevice(device))) break;
-
-                // Allocate
-                if (CubDebug(error = cudaMalloc(&search_key.d_ptr, search_key.bytes))) break;
-
-                // Lock
-                if (!locked) {
-                    Lock(&spin_lock);
-                    locked = true;
-                }
-
-                // Insert into live blocks
-                live_blocks.insert(search_key);
-
-                if (debug) CubLog("\tdevice %d allocating new device block %lld bytes. %lld available blocks cached (%lld bytes), %lld live blocks outstanding.\n",
-                    device, (long long) search_key.bytes, (long long) cached_blocks.size(), (long long) cached_bytes[device], (long long) live_blocks.size());
-            }
-        } while(0);
-
-        // Unlock
-        if (locked) {
-            Unlock(&spin_lock);
-            locked = false;
-        }
-
-        // Copy device pointer to output parameter (NULL on error)
-        *d_ptr = search_key.d_ptr;
-
-        // Attempt to revert back to previous device if necessary
-        if (entrypoint_device != INVALID_DEVICE_ORDINAL)
-        {
-            if (CubDebug(error = cudaSetDevice(entrypoint_device))) return error;
-        }
-
-        return error;
-
-    #endif  // __CUDA_ARCH__
-    }
-
-
-    /**
-     * \brief Provides a suitable allocation of device memory for the given size on the current device
-     */
-    cudaError_t DeviceAllocate(
-        void** d_ptr,
-        size_t bytes)
-    {
-    #ifdef __CUDA_ARCH__
-        // Caching functionality only defined on host
-        return CubDebug(cudaErrorInvalidConfiguration);
-    #else
-        cudaError_t error = cudaSuccess;
-        do {
-            int current_device;
-            if (CubDebug(error = cudaGetDevice(&current_device))) break;
-            if (CubDebug(error = DeviceAllocate(d_ptr, bytes, current_device))) break;
-        } while(0);
-
-        return error;
-
-    #endif  // __CUDA_ARCH__
-    }
-
-
-    /**
-     * \brief Frees a live allocation of device memory on the specified device, returning it to the allocator
-     */
-    cudaError_t DeviceFree(
-        void* d_ptr,
-        int device)
-    {
-    #ifdef __CUDA_ARCH__
-        // Caching functionality only defined on host
-        return CubDebug(cudaErrorInvalidConfiguration);
-    #else
-
-        bool locked                     = false;
-        int entrypoint_device           = INVALID_DEVICE_ORDINAL;
-        cudaError_t error               = cudaSuccess;
-
-        BlockDescriptor search_key(d_ptr, device);
-
-        // Lock
-        if (!locked) {
-            Lock(&spin_lock);
-            locked = true;
-        }
-
-        do {
-            // Find corresponding block descriptor
-            BusyBlocks::iterator block_itr = live_blocks.find(search_key);
-            if (block_itr == live_blocks.end())
-            {
-                // Cannot find pointer
-                if (CubDebug(error = cudaErrorUnknown)) break;
-            }
-            else
-            {
-                // Remove from live blocks
-                search_key = *block_itr;
-                live_blocks.erase(block_itr);
-
-                // Check if we should keep the returned allocation
-                if (cached_bytes[device] + search_key.bytes <= max_cached_bytes)
-                {
-                    // Insert returned allocation into free blocks
-                    cached_blocks.insert(search_key);
-                    cached_bytes[device] += search_key.bytes;
-
-                    if (debug) CubLog("\tdevice %d returned %lld bytes. %lld available blocks cached (%lld bytes), %lld live blocks outstanding.\n",
-                        device, (long long) search_key.bytes, (long long) cached_blocks.size(), (long long) cached_bytes[device], (long long) live_blocks.size());
-                }
-                else
-                {
-                    // Free the returned allocation.  Unlock.
-                    if (locked) {
-                        Unlock(&spin_lock);
-                        locked = false;
-                    }
-
-                    // Set to specified device
-                    if (CubDebug(error = cudaGetDevice(&entrypoint_device))) break;
-                    if (CubDebug(error = cudaSetDevice(device))) break;
-
-                    // Free device memory
-                    if (CubDebug(error = cudaFree(d_ptr))) break;
-
-                    if (debug) CubLog("\tdevice %d freed %lld bytes.  %lld available blocks cached (%lld bytes), %lld live blocks outstanding.\n",
-                        device, (long long) search_key.bytes, (long long) cached_blocks.size(), (long long) cached_bytes[device], (long long) live_blocks.size());
-                }
-            }
-        } while (0);
-
-        // Unlock
-        if (locked) {
-            Unlock(&spin_lock);
-            locked = false;
-        }
-
-        // Attempt to revert back to entry-point device if necessary
-        if (entrypoint_device != INVALID_DEVICE_ORDINAL)
-        {
-            if (CubDebug(error = cudaSetDevice(entrypoint_device))) return error;
-        }
-
-        return error;
-
-    #endif  // __CUDA_ARCH__
-    }
-
-
-    /**
-     * \brief Frees a live allocation of device memory on the current device, returning it to the allocator
-     */
-    cudaError_t DeviceFree(
-        void* d_ptr)
-    {
-    #ifdef __CUDA_ARCH__
-        // Caching functionality only defined on host
-        return CubDebug(cudaErrorInvalidConfiguration);
-    #else
-
-        int current_device;
-        cudaError_t error = cudaSuccess;
-
-        do {
-            if (CubDebug(error = cudaGetDevice(&current_device))) break;
-            if (CubDebug(error = DeviceFree(d_ptr, current_device))) break;
-        } while(0);
-
-        return error;
-
-    #endif  // __CUDA_ARCH__
-    }
-
-
-    /**
-     * \brief Frees all cached device allocations on all devices
-     */
-    cudaError_t FreeAllCached()
-    {
-    #ifdef __CUDA_ARCH__
-        // Caching functionality only defined on host
-        return CubDebug(cudaErrorInvalidConfiguration);
-    #else
-
-        cudaError_t error         = cudaSuccess;
-        bool locked               = false;
-        int entrypoint_device     = INVALID_DEVICE_ORDINAL;
-        int current_device        = INVALID_DEVICE_ORDINAL;
-
-        // Lock
-        if (!locked) {
-            Lock(&spin_lock);
-            locked = true;
-        }
-
-        while (!cached_blocks.empty())
-        {
-            // Get first block
-            CachedBlocks::iterator begin = cached_blocks.begin();
-
-            // Get entry-point device ordinal if necessary
-            if (entrypoint_device == INVALID_DEVICE_ORDINAL)
-            {
-                if (CubDebug(error = cudaGetDevice(&entrypoint_device))) break;
-            }
-
-            // Set current device ordinal if necessary
-            if (begin->device != current_device)
-            {
-                if (CubDebug(error = cudaSetDevice(begin->device))) break;
-                current_device = begin->device;
-            }
-
-            // Free device memory
-            if (CubDebug(error = cudaFree(begin->d_ptr))) break;
-
-            // Reduce balance and erase entry
-            cached_bytes[current_device] -= begin->bytes;
-            cached_blocks.erase(begin);
-
-            if (debug) CubLog("\tdevice %d freed %lld bytes.  %lld available blocks cached (%lld bytes), %lld live blocks outstanding.\n",
-                current_device, (long long) begin->bytes, (long long) cached_blocks.size(), (long long) cached_bytes[current_device], (long long) live_blocks.size());
-        }
-
-        // Unlock
-        if (locked) {
-            Unlock(&spin_lock);
-            locked = false;
-        }
-
-        // Attempt to revert back to entry-point device if necessary
-        if (entrypoint_device != INVALID_DEVICE_ORDINAL)
-        {
-            if (CubDebug(error = cudaSetDevice(entrypoint_device))) return error;
-        }
-
-        return error;
-
-    #endif  // __CUDA_ARCH__
-    }
-
-
-    /**
-     * \brief Destructor
-     */
-    virtual ~CachingDeviceAllocator()
-    {
-        if (!skip_cleanup)
-            FreeAllCached();
-    }
-
-};
-
-
-
-
-/** @} */       // end group UtilModule
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/util_arch.cuh b/lib/kokkos/TPL/cub/util_arch.cuh
deleted file mode 100644
index 232a33c4f4..0000000000
--- a/lib/kokkos/TPL/cub/util_arch.cuh
+++ /dev/null
@@ -1,295 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * Static architectural properties by SM version.
- */
-
-
-/******************************************************************************
- * Static architectural properties by SM version.
- *
- * "Device" reflects the PTX architecture targeted by the active compiler
- * pass.  It provides useful compile-time statics within device code.  E.g.,:
- *
- *     __shared__ int[Device::WARP_THREADS];
- *
- *     int padded_offset = threadIdx.x + (threadIdx.x >> Device::LOG_SMEM_BANKS);
- *
- ******************************************************************************/
-
-#pragma once
-
-#include "util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-/**
- * \addtogroup UtilModule
- * @{
- */
-
-
-/// CUB_PTX_ARCH reflects the PTX version targeted by the active compiler pass (or zero during the host pass).
-#ifndef __CUDA_ARCH__
-    #define CUB_PTX_ARCH 0
-#else
-    #define CUB_PTX_ARCH __CUDA_ARCH__
-#endif
-
-
-/// Whether or not the source targeted by the active compiler pass is allowed to  invoke device kernels or methods from the CUDA runtime API.
-#if !defined(__CUDA_ARCH__) || defined(CUB_CDP)
-#define CUB_RUNTIME_ENABLED
-#endif
-
-
-/// Execution space for destructors
-#if ((CUB_PTX_ARCH > 0) && (CUB_PTX_ARCH < 200))
-    #define CUB_DESTRUCTOR __host__
-#else
-    #define CUB_DESTRUCTOR __host__ __device__
-#endif
-
-
-/**
- * \brief Structure for statically reporting CUDA device properties, parameterized by SM architecture.
- *
- * The default specialization is for SM10.
- */
-template <int SM_ARCH>
-struct ArchProps
-{
-    enum
-    {
-        LOG_WARP_THREADS    =
-                                        5,                        /// Log of the number of threads per warp
-        WARP_THREADS        =
-                                        1 << LOG_WARP_THREADS,    /// Number of threads per warp
-        LOG_SMEM_BANKS      =
-                                        4,                        /// Log of the number of smem banks
-        SMEM_BANKS          =
-                                        1 << LOG_SMEM_BANKS,      /// The number of smem banks
-        SMEM_BANK_BYTES     =
-                                        4,                        /// Size of smem bank words
-        SMEM_BYTES          =
-                                        16 * 1024,                /// Maximum SM shared memory
-        SMEM_ALLOC_UNIT     =
-                                        512,                      /// Smem allocation size in bytes
-        REGS_BY_BLOCK       =
-                                        true,                     /// Whether or not the architecture allocates registers by block (or by warp)
-        REG_ALLOC_UNIT      =
-                                        256,                      /// Number of registers allocated at a time per block (or by warp)
-        WARP_ALLOC_UNIT     =
-                                        2,                        /// Granularity of warps for which registers are allocated
-        MAX_SM_THREADS      =
-                                        768,                      /// Maximum number of threads per SM
-        MAX_SM_THREADBLOCKS =
-                                        8,                        /// Maximum number of thread blocks per SM
-        MAX_BLOCK_THREADS   =
-                                        512,                      /// Maximum number of thread per thread block
-        MAX_SM_REGISTERS    =
-                                        8 * 1024,                 /// Maximum number of registers per SM
-    };
-};
-
-
-
-
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-/**
- * Architecture properties for SM30
- */
-template <>
-struct ArchProps<300>
-{
-    enum
-    {
-        LOG_WARP_THREADS    = 5,                        // 32 threads per warp
-        WARP_THREADS        = 1 << LOG_WARP_THREADS,
-        LOG_SMEM_BANKS      = 5,                        // 32 banks
-        SMEM_BANKS          = 1 << LOG_SMEM_BANKS,
-        SMEM_BANK_BYTES     = 4,                        // 4 byte bank words
-        SMEM_BYTES          = 48 * 1024,                // 48KB shared memory
-        SMEM_ALLOC_UNIT     = 256,                      // 256B smem allocation segment size
-        REGS_BY_BLOCK       = false,                    // Allocates registers by warp
-        REG_ALLOC_UNIT      = 256,                      // 256 registers allocated at a time per warp
-        WARP_ALLOC_UNIT     = 4,                        // Registers are allocated at a granularity of every 4 warps per threadblock
-        MAX_SM_THREADS      = 2048,                     // 2K max threads per SM
-        MAX_SM_THREADBLOCKS = 16,                       // 16 max threadblocks per SM
-        MAX_BLOCK_THREADS   = 1024,                     // 1024 max threads per threadblock
-        MAX_SM_REGISTERS    = 64 * 1024,                // 64K max registers per SM
-    };
-
-    // Callback utility
-    template <typename T>
-    static __host__ __device__ __forceinline__ void Callback(T &target, int sm_version)
-    {
-        target.template Callback<ArchProps>();
-    }
-};
-
-
-/**
- * Architecture properties for SM20
- */
-template <>
-struct ArchProps<200>
-{
-    enum
-    {
-        LOG_WARP_THREADS    = 5,                        // 32 threads per warp
-        WARP_THREADS        = 1 << LOG_WARP_THREADS,
-        LOG_SMEM_BANKS      = 5,                        // 32 banks
-        SMEM_BANKS          = 1 << LOG_SMEM_BANKS,
-        SMEM_BANK_BYTES     = 4,                        // 4 byte bank words
-        SMEM_BYTES          = 48 * 1024,                // 48KB shared memory
-        SMEM_ALLOC_UNIT     = 128,                      // 128B smem allocation segment size
-        REGS_BY_BLOCK       = false,                    // Allocates registers by warp
-        REG_ALLOC_UNIT      = 64,                       // 64 registers allocated at a time per warp
-        WARP_ALLOC_UNIT     = 2,                        // Registers are allocated at a granularity of every 2 warps per threadblock
-        MAX_SM_THREADS      = 1536,                     // 1536 max threads per SM
-        MAX_SM_THREADBLOCKS = 8,                        // 8 max threadblocks per SM
-        MAX_BLOCK_THREADS   = 1024,                     // 1024 max threads per threadblock
-        MAX_SM_REGISTERS    = 32 * 1024,                // 32K max registers per SM
-    };
-
-    // Callback utility
-    template <typename T>
-    static __host__ __device__ __forceinline__ void Callback(T &target, int sm_version)
-    {
-        if (sm_version > 200) {
-            ArchProps<300>::Callback(target, sm_version);
-        } else {
-            target.template Callback<ArchProps>();
-        }
-    }
-};
-
-
-/**
- * Architecture properties for SM12
- */
-template <>
-struct ArchProps<120>
-{
-    enum
-    {
-        LOG_WARP_THREADS    = 5,                        // 32 threads per warp
-        WARP_THREADS        = 1 << LOG_WARP_THREADS,
-        LOG_SMEM_BANKS      = 4,                        // 16 banks
-        SMEM_BANKS          = 1 << LOG_SMEM_BANKS,
-        SMEM_BANK_BYTES     = 4,                        // 4 byte bank words
-        SMEM_BYTES          = 16 * 1024,                // 16KB shared memory
-        SMEM_ALLOC_UNIT     = 512,                      // 512B smem allocation segment size
-        REGS_BY_BLOCK       = true,                     // Allocates registers by threadblock
-        REG_ALLOC_UNIT      = 512,                      // 512 registers allocated at time per threadblock
-        WARP_ALLOC_UNIT     = 2,                        // Registers are allocated at a granularity of every 2 warps per threadblock
-        MAX_SM_THREADS      = 1024,                     // 1024 max threads per SM
-        MAX_SM_THREADBLOCKS = 8,                        // 8 max threadblocks per SM
-        MAX_BLOCK_THREADS   = 512,                      // 512 max threads per threadblock
-        MAX_SM_REGISTERS    = 16 * 1024,                // 16K max registers per SM
-    };
-
-    // Callback utility
-    template <typename T>
-    static __host__ __device__ __forceinline__ void Callback(T &target, int sm_version)
-    {
-        if (sm_version > 120) {
-            ArchProps<200>::Callback(target, sm_version);
-        } else {
-            target.template Callback<ArchProps>();
-        }
-    }
-};
-
-
-/**
- * Architecture properties for SM10.  Derives from the default ArchProps specialization.
- */
-template <>
-struct ArchProps<100> : ArchProps<0>
-{
-    // Callback utility
-    template <typename T>
-    static __host__ __device__ __forceinline__ void Callback(T &target, int sm_version)
-    {
-        if (sm_version > 100) {
-            ArchProps<120>::Callback(target, sm_version);
-        } else {
-            target.template Callback<ArchProps>();
-        }
-    }
-};
-
-
-/**
- * Architecture properties for SM35
- */
-template <>
-struct ArchProps<350> : ArchProps<300> {};        // Derives from SM30
-
-/**
- * Architecture properties for SM21
- */
-template <>
-struct ArchProps<210> : ArchProps<200> {};        // Derives from SM20
-
-/**
- * Architecture properties for SM13
- */
-template <>
-struct ArchProps<130> : ArchProps<120> {};        // Derives from SM12
-
-/**
- * Architecture properties for SM11
- */
-template <>
-struct ArchProps<110> : ArchProps<100> {};        // Derives from SM10
-
-
-#endif // DOXYGEN_SHOULD_SKIP_THIS
-
-
-/**
- * \brief The architectural properties for the PTX version targeted by the active compiler pass.
- */
-struct PtxArchProps : ArchProps<CUB_PTX_ARCH> {};
-
-
-/** @} */       // end group UtilModule
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/util_debug.cuh b/lib/kokkos/TPL/cub/util_debug.cuh
deleted file mode 100644
index 2ac67d7d04..0000000000
--- a/lib/kokkos/TPL/cub/util_debug.cuh
+++ /dev/null
@@ -1,115 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * Error and event logging routines.
- *
- * The following macros definitions are supported:
- * - \p CUB_LOG.  Simple event messages are printed to \p stdout.
- */
-
-#pragma once
-
-#include <stdio.h>
-#include "util_namespace.cuh"
-#include "util_arch.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-/**
- * \addtogroup UtilModule
- * @{
- */
-
-
-/// CUB error reporting macro (prints error messages to stderr)
-#if (defined(DEBUG) || defined(_DEBUG))
-    #define CUB_STDERR
-#endif
-
-
-
-/**
- * \brief %If \p CUB_STDERR is defined and \p error is not \p cudaSuccess, the corresponding error message is printed to \p stderr (or \p stdout in device code) along with the supplied source context.
- *
- * \return The CUDA error.
- */
-__host__ __device__ __forceinline__ cudaError_t Debug(
-    cudaError_t     error,
-    const char*     filename,
-    int             line)
-{
-#ifdef CUB_STDERR
-    if (error)
-    {
-    #if (CUB_PTX_ARCH == 0)
-        fprintf(stderr, "CUDA error %d [%s, %d]: %s\n", error, filename, line, cudaGetErrorString(error));
-        fflush(stderr);
-    #elif (CUB_PTX_ARCH >= 200)
-        printf("CUDA error %d [block %d, thread %d, %s, %d]\n", error, blockIdx.x, threadIdx.x, filename, line);
-    #endif
-    }
-#endif
-    return error;
-}
-
-
-/**
- * \brief Debug macro
- */
-#define CubDebug(e) cub::Debug((e), __FILE__, __LINE__)
-
-
-/**
- * \brief Debug macro with exit
- */
-#define CubDebugExit(e) if (cub::Debug((e), __FILE__, __LINE__)) { exit(1); }
-
-
-/**
- * \brief Log macro for printf statements.
- */
-#if (CUB_PTX_ARCH == 0)
-    #define CubLog(format, ...) printf(format,__VA_ARGS__);
-#elif (CUB_PTX_ARCH >= 200)
-    #define CubLog(format, ...) printf("[block %d, thread %d]: " format, blockIdx.x, threadIdx.x, __VA_ARGS__);
-#endif
-
-
-
-
-/** @} */       // end group UtilModule
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/util_device.cuh b/lib/kokkos/TPL/cub/util_device.cuh
deleted file mode 100644
index 0631b924ae..0000000000
--- a/lib/kokkos/TPL/cub/util_device.cuh
+++ /dev/null
@@ -1,378 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * Properties of a given CUDA device and the corresponding PTX bundle
- */
-
-#pragma once
-
-#include "util_arch.cuh"
-#include "util_debug.cuh"
-#include "util_namespace.cuh"
-#include "util_macro.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-/**
- * \addtogroup UtilModule
- * @{
- */
-
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-
-/**
- * Empty kernel for querying PTX manifest metadata (e.g., version) for the current device
- */
-template <typename T>
-__global__ void EmptyKernel(void) { }
-
-
-/**
- * Alias temporaries to externally-allocated device storage (or simply return the amount of storage needed).
- */
-template <int ALLOCATIONS>
-__host__ __device__ __forceinline__
-cudaError_t AliasTemporaries(
-    void    *d_temp_storage,                    ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
-    size_t  &temp_storage_bytes,                ///< [in,out] Size in bytes of \t d_temp_storage allocation
-    void*   (&allocations)[ALLOCATIONS],        ///< [in,out] Pointers to device allocations needed
-    size_t  (&allocation_sizes)[ALLOCATIONS])   ///< [in] Sizes in bytes of device allocations needed
-{
-    const int ALIGN_BYTES   = 256;
-    const int ALIGN_MASK    = ~(ALIGN_BYTES - 1);
-
-    // Compute exclusive prefix sum over allocation requests
-    size_t bytes_needed = 0;
-    for (int i = 0; i < ALLOCATIONS; ++i)
-    {
-        size_t allocation_bytes = (allocation_sizes[i] + ALIGN_BYTES - 1) & ALIGN_MASK;
-        allocation_sizes[i] = bytes_needed;
-        bytes_needed += allocation_bytes;
-    }
-
-    // Check if the caller is simply requesting the size of the storage allocation
-    if (!d_temp_storage)
-    {
-        temp_storage_bytes = bytes_needed;
-        return cudaSuccess;
-    }
-
-    // Check if enough storage provided
-    if (temp_storage_bytes < bytes_needed)
-    {
-        return CubDebug(cudaErrorMemoryAllocation);
-    }
-
-    // Alias
-    for (int i = 0; i < ALLOCATIONS; ++i)
-    {
-        allocations[i] = static_cast<char*>(d_temp_storage) + allocation_sizes[i];
-    }
-
-    return cudaSuccess;
-}
-
-
-
-#endif  // DOXYGEN_SHOULD_SKIP_THIS
-
-
-
-/**
- * \brief Retrieves the PTX version (major * 100 + minor * 10)
- */
-__host__ __device__ __forceinline__ cudaError_t PtxVersion(int &ptx_version)
-{
-#ifndef CUB_RUNTIME_ENABLED
-
-    // CUDA API calls not supported from this device
-    return cudaErrorInvalidConfiguration;
-
-#else
-
-    cudaError_t error = cudaSuccess;
-    do
-    {
-        cudaFuncAttributes empty_kernel_attrs;
-        if (CubDebug(error = cudaFuncGetAttributes(&empty_kernel_attrs, EmptyKernel<void>))) break;
-        ptx_version = empty_kernel_attrs.ptxVersion * 10;
-    }
-    while (0);
-
-    return error;
-
-#endif
-}
-
-
-/**
- * Synchronize the stream if specified
- */
-__host__ __device__ __forceinline__
-static cudaError_t SyncStream(cudaStream_t stream)
-{
-#ifndef __CUDA_ARCH__
-    return cudaStreamSynchronize(stream);
-#else
-    // Device can't yet sync on a specific stream
-    return cudaDeviceSynchronize();
-#endif
-}
-
-
-
-/**
- * \brief Properties of a given CUDA device and the corresponding PTX bundle
- */
-class Device
-{
-private:
-
-    /// Type definition of the EmptyKernel kernel entry point
-    typedef void (*EmptyKernelPtr)();
-
-    /// Force EmptyKernel<void> to be generated if this class is used
-    __host__ __device__ __forceinline__
-    EmptyKernelPtr Empty()
-    {
-        return EmptyKernel<void>;
-    }
-
-public:
-
-    // Version information
-    int     sm_version;             ///< SM version of target device (SM version X.YZ in XYZ integer form)
-    int     ptx_version;            ///< Bundled PTX version for target device (PTX version X.YZ in XYZ integer form)
-
-    // Target device properties
-    int     sm_count;               ///< Number of SMs
-    int     warp_threads;           ///< Number of threads per warp
-    int     smem_bank_bytes;        ///< Number of bytes per SM bank
-    int     smem_banks;             ///< Number of smem banks
-    int     smem_bytes;             ///< Smem bytes per SM
-    int     smem_alloc_unit;        ///< Smem segment size
-    bool    regs_by_block;          ///< Whether registers are allocated by threadblock (or by warp)
-    int     reg_alloc_unit;         ///< Granularity of register allocation within the SM
-    int     warp_alloc_unit;        ///< Granularity of warp allocation within the SM
-    int     max_sm_threads;         ///< Maximum number of threads per SM
-    int     max_sm_blocks;          ///< Maximum number of threadblocks per SM
-    int     max_block_threads;      ///< Maximum number of threads per threadblock
-    int     max_sm_registers;       ///< Maximum number of registers per SM
-    int     max_sm_warps;           ///< Maximum number of warps per SM
-
-    /**
-     * Callback for initializing device properties
-     */
-    template <typename ArchProps>
-    __host__ __device__ __forceinline__ void Callback()
-    {
-        warp_threads        = ArchProps::WARP_THREADS;
-        smem_bank_bytes     = ArchProps::SMEM_BANK_BYTES;
-        smem_banks          = ArchProps::SMEM_BANKS;
-        smem_bytes          = ArchProps::SMEM_BYTES;
-        smem_alloc_unit     = ArchProps::SMEM_ALLOC_UNIT;
-        regs_by_block       = ArchProps::REGS_BY_BLOCK;
-        reg_alloc_unit      = ArchProps::REG_ALLOC_UNIT;
-        warp_alloc_unit     = ArchProps::WARP_ALLOC_UNIT;
-        max_sm_threads      = ArchProps::MAX_SM_THREADS;
-        max_sm_blocks       = ArchProps::MAX_SM_THREADBLOCKS;
-        max_block_threads   = ArchProps::MAX_BLOCK_THREADS;
-        max_sm_registers    = ArchProps::MAX_SM_REGISTERS;
-        max_sm_warps        = max_sm_threads / warp_threads;
-    }
-
-
-public:
-
-    /**
-     * Initializer.  Properties are retrieved for the specified GPU ordinal.
-     */
-    __host__ __device__ __forceinline__
-    cudaError_t Init(int device_ordinal)
-    {
-    #ifndef CUB_RUNTIME_ENABLED
-
-        // CUDA API calls not supported from this device
-        return CubDebug(cudaErrorInvalidConfiguration);
-
-    #else
-
-        cudaError_t error = cudaSuccess;
-        do
-        {
-            // Fill in SM version
-            int major, minor;
-            if (CubDebug(error = cudaDeviceGetAttribute(&major, cudaDevAttrComputeCapabilityMajor, device_ordinal))) break;
-            if (CubDebug(error = cudaDeviceGetAttribute(&minor, cudaDevAttrComputeCapabilityMinor, device_ordinal))) break;
-            sm_version = major * 100 + minor * 10;
-
-            // Fill in static SM properties
-            // Initialize our device properties via callback from static device properties
-            ArchProps<100>::Callback(*this, sm_version);
-
-            // Fill in SM count
-            if (CubDebug(error = cudaDeviceGetAttribute (&sm_count, cudaDevAttrMultiProcessorCount, device_ordinal))) break;
-
-            // Fill in PTX version
-        #if CUB_PTX_ARCH > 0
-            ptx_version = CUB_PTX_ARCH;
-        #else
-            if (CubDebug(error = PtxVersion(ptx_version))) break;
-        #endif
-
-        }
-        while (0);
-
-        return error;
-
-    #endif
-    }
-
-
-    /**
-     * Initializer.  Properties are retrieved for the current GPU ordinal.
-     */
-    __host__ __device__ __forceinline__
-    cudaError_t Init()
-    {
-    #ifndef CUB_RUNTIME_ENABLED
-
-        // CUDA API calls not supported from this device
-        return CubDebug(cudaErrorInvalidConfiguration);
-
-    #else
-
-        cudaError_t error = cudaSuccess;
-        do
-        {
-            int device_ordinal;
-            if ((error = CubDebug(cudaGetDevice(&device_ordinal)))) break;
-            if ((error = Init(device_ordinal))) break;
-        }
-        while (0);
-        return error;
-
-    #endif
-    }
-
-
-    /**
-     * Computes maximum SM occupancy in thread blocks for the given kernel
-     */
-    template <typename KernelPtr>
-    __host__ __device__ __forceinline__
-    cudaError_t MaxSmOccupancy(
-        int                 &max_sm_occupancy,          ///< [out] maximum number of thread blocks that can reside on a single SM
-        KernelPtr           kernel_ptr,                 ///< [in] Kernel pointer for which to compute SM occupancy
-        int                 block_threads)              ///< [in] Number of threads per thread block
-    {
-    #ifndef CUB_RUNTIME_ENABLED
-
-        // CUDA API calls not supported from this device
-        return CubDebug(cudaErrorInvalidConfiguration);
-
-    #else
-
-        cudaError_t error = cudaSuccess;
-        do
-        {
-            // Get kernel attributes
-            cudaFuncAttributes kernel_attrs;
-            if (CubDebug(error = cudaFuncGetAttributes(&kernel_attrs, kernel_ptr))) break;
-
-            // Number of warps per threadblock
-            int block_warps = (block_threads +  warp_threads - 1) / warp_threads;
-
-            // Max warp occupancy
-            int max_warp_occupancy = (block_warps > 0) ?
-                max_sm_warps / block_warps :
-                max_sm_blocks;
-
-            // Maximum register occupancy
-            int max_reg_occupancy;
-            if ((block_threads == 0) || (kernel_attrs.numRegs == 0))
-            {
-                // Prevent divide-by-zero
-                max_reg_occupancy = max_sm_blocks;
-            }
-            else if (regs_by_block)
-            {
-                // Allocates registers by threadblock
-                int block_regs = CUB_ROUND_UP_NEAREST(kernel_attrs.numRegs * warp_threads * block_warps, reg_alloc_unit);
-                max_reg_occupancy = max_sm_registers / block_regs;
-            }
-            else
-            {
-                // Allocates registers by warp
-                int sm_sides                = warp_alloc_unit;
-                int sm_registers_per_side   = max_sm_registers / sm_sides;
-                int regs_per_warp           = CUB_ROUND_UP_NEAREST(kernel_attrs.numRegs * warp_threads, reg_alloc_unit);
-                int warps_per_side          = sm_registers_per_side / regs_per_warp;
-                int warps                   = warps_per_side * sm_sides;
-                max_reg_occupancy           = warps / block_warps;
-            }
-
-            // Shared memory per threadblock
-            int block_allocated_smem = CUB_ROUND_UP_NEAREST(
-                kernel_attrs.sharedSizeBytes,
-                smem_alloc_unit);
-
-            // Max shared memory occupancy
-            int max_smem_occupancy = (block_allocated_smem > 0) ?
-                (smem_bytes / block_allocated_smem) :
-                max_sm_blocks;
-
-            // Max occupancy
-            max_sm_occupancy = CUB_MIN(
-                CUB_MIN(max_sm_blocks, max_warp_occupancy),
-                CUB_MIN(max_smem_occupancy, max_reg_occupancy));
-
-//            printf("max_smem_occupancy(%d), max_warp_occupancy(%d), max_reg_occupancy(%d)", max_smem_occupancy, max_warp_occupancy, max_reg_occupancy);
-
-        } while (0);
-
-        return error;
-
-    #endif
-    }
-
-};
-
-
-/** @} */       // end group UtilModule
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/util_iterator.cuh b/lib/kokkos/TPL/cub/util_iterator.cuh
deleted file mode 100644
index 08b574ca50..0000000000
--- a/lib/kokkos/TPL/cub/util_iterator.cuh
+++ /dev/null
@@ -1,718 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * Random-access iterator types
- */
-
-#pragma once
-
-#include "thread/thread_load.cuh"
-#include "util_device.cuh"
-#include "util_debug.cuh"
-#include "util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-/******************************************************************************
- * Texture references
- *****************************************************************************/
-
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-// Anonymous namespace
-namespace {
-
-/// Templated texture reference type
-template <typename T>
-struct TexIteratorRef
-{
-    // Texture reference type
-    typedef texture<T, cudaTextureType1D, cudaReadModeElementType> TexRef;
-
-    static TexRef ref;
-
-    /**
-     * Bind texture
-     */
-    static cudaError_t BindTexture(void *d_in)
-    {
-        cudaChannelFormatDesc tex_desc = cudaCreateChannelDesc<T>();
-        if (d_in)
-            return (CubDebug(cudaBindTexture(NULL, ref, d_in, tex_desc)));
-
-        return cudaSuccess;
-    }
-
-    /**
-     * Unbind textures
-     */
-    static cudaError_t UnbindTexture()
-    {
-        return CubDebug(cudaUnbindTexture(ref));
-    }
-};
-
-// Texture reference definitions
-template <typename Value>
-typename TexIteratorRef<Value>::TexRef TexIteratorRef<Value>::ref = 0;
-
-} // Anonymous namespace
-
-
-#endif // DOXYGEN_SHOULD_SKIP_THIS
-
-
-
-
-
-
-
-/**
- * \addtogroup UtilModule
- * @{
- */
-
-
-/******************************************************************************
- * Iterators
- *****************************************************************************/
-
-/**
- * \brief A simple random-access iterator pointing to a range of constant values
- *
- * \par Overview
- * ConstantIteratorRA is a random-access iterator that when dereferenced, always
- * returns the supplied constant of type \p OutputType.
- *
- * \tparam OutputType           The value type of this iterator
- */
-template <typename OutputType>
-class ConstantIteratorRA
-{
-public:
-
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-    typedef ConstantIteratorRA                  self_type;
-    typedef OutputType                          value_type;
-    typedef OutputType                          reference;
-    typedef OutputType*                         pointer;
-    typedef std::random_access_iterator_tag     iterator_category;
-    typedef int                                 difference_type;
-
-#endif  // DOXYGEN_SHOULD_SKIP_THIS
-
-private:
-
-    OutputType    val;
-
-public:
-
-    /// Constructor
-    __host__ __device__ __forceinline__ ConstantIteratorRA(
-        const OutputType &val)          ///< Constant value for the iterator instance to report
-    :
-        val(val)
-    {}
-
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-    __host__ __device__ __forceinline__ self_type operator++()
-    {
-        self_type i = *this;
-        return i;
-    }
-
-    __host__ __device__ __forceinline__ self_type operator++(int junk)
-    {
-        return *this;
-    }
-
-    __host__ __device__ __forceinline__ reference operator*()
-    {
-        return val;
-    }
-
-    template <typename SizeT>
-    __host__ __device__ __forceinline__ self_type operator+(SizeT n)
-    {
-        return ConstantIteratorRA(val);
-    }
-
-    template <typename SizeT>
-    __host__ __device__ __forceinline__ self_type operator-(SizeT n)
-    {
-        return ConstantIteratorRA(val);
-    }
-
-    template <typename SizeT>
-    __host__ __device__ __forceinline__ reference operator[](SizeT n)
-    {
-        return ConstantIteratorRA(val);
-    }
-
-    __host__ __device__ __forceinline__ pointer operator->()
-    {
-        return &val;
-    }
-
-    __host__ __device__ __forceinline__ bool operator==(const self_type& rhs)
-    {
-        return (val == rhs.val);
-    }
-
-    __host__ __device__ __forceinline__ bool operator!=(const self_type& rhs)
-    {
-        return (val != rhs.val);
-    }
-
-#endif // DOXYGEN_SHOULD_SKIP_THIS
-
-};
-
-
-
-/**
- * \brief A simple random-access transform iterator for applying a transformation operator.
- *
- * \par Overview
- * TransformIteratorRA is a random-access iterator that wraps both a native
- * device pointer of type <tt>InputType*</tt> and a unary conversion functor of
- * type \p ConversionOp. \p OutputType references are made by pulling \p InputType
- * values through the \p ConversionOp instance.
- *
- * \tparam InputType            The value type of the pointer being wrapped
- * \tparam ConversionOp         Unary functor type for mapping objects of type \p InputType to type \p OutputType.  Must have member <tt>OutputType operator()(const InputType &datum)</tt>.
- * \tparam OutputType           The value type of this iterator
- */
-template <typename OutputType, typename ConversionOp, typename InputType>
-class TransformIteratorRA
-{
-public:
-
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-    typedef TransformIteratorRA                 self_type;
-    typedef OutputType                          value_type;
-    typedef OutputType                          reference;
-    typedef OutputType*                         pointer;
-    typedef std::random_access_iterator_tag     iterator_category;
-    typedef int                                 difference_type;
-
-#endif  // DOXYGEN_SHOULD_SKIP_THIS
-
-private:
-
-    ConversionOp    conversion_op;
-    InputType*      ptr;
-
-public:
-
-    /**
-     * \brief Constructor
-     * @param ptr Native pointer to wrap
-     * @param conversion_op Binary transformation functor
-     */
-    __host__ __device__ __forceinline__ TransformIteratorRA(InputType* ptr, ConversionOp conversion_op) :
-        conversion_op(conversion_op),
-        ptr(ptr) {}
-
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-    __host__ __device__ __forceinline__ self_type operator++()
-    {
-        self_type i = *this;
-        ptr++;
-        return i;
-    }
-
-    __host__ __device__ __forceinline__ self_type operator++(int junk)
-    {
-        ptr++;
-        return *this;
-    }
-
-    __host__ __device__ __forceinline__ reference operator*()
-    {
-        return conversion_op(*ptr);
-    }
-
-    template <typename SizeT>
-    __host__ __device__ __forceinline__ self_type operator+(SizeT n)
-    {
-        TransformIteratorRA retval(ptr + n, conversion_op);
-        return retval;
-    }
-
-    template <typename SizeT>
-    __host__ __device__ __forceinline__ self_type operator-(SizeT n)
-    {
-        TransformIteratorRA retval(ptr - n, conversion_op);
-        return retval;
-    }
-
-    template <typename SizeT>
-    __host__ __device__ __forceinline__ reference operator[](SizeT n)
-    {
-        return conversion_op(ptr[n]);
-    }
-
-    __host__ __device__ __forceinline__ pointer operator->()
-    {
-        return &conversion_op(*ptr);
-    }
-
-    __host__ __device__ __forceinline__ bool operator==(const self_type& rhs)
-    {
-        return (ptr == rhs.ptr);
-    }
-
-    __host__ __device__ __forceinline__ bool operator!=(const self_type& rhs)
-    {
-        return (ptr != rhs.ptr);
-    }
-
-#endif // DOXYGEN_SHOULD_SKIP_THIS
-
-};
-
-
-
-/**
- * \brief A simple random-access iterator for loading primitive values through texture cache.
- *
- * \par Overview
- * TexIteratorRA is a random-access iterator that wraps a native
- * device pointer of type <tt>T*</tt>. References made through TexIteratorRA
- * causes values to be pulled through texture cache.
- *
- * \par Usage Considerations
- * - Can only be used with primitive types (e.g., \p char, \p int, \p float), with the exception of \p double
- * - Only one TexIteratorRA or TexIteratorRA of a certain \p InputType can be bound at any given time (per host thread)
- *
- * \tparam InputType            The value type of the pointer being wrapped
- * \tparam ConversionOp         Unary functor type for mapping objects of type \p InputType to type \p OutputType.  Must have member <tt>OutputType operator()(const InputType &datum)</tt>.
- * \tparam OutputType           The value type of this iterator
- */
-template <typename T>
-class TexIteratorRA
-{
-public:
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-    typedef TexIteratorRA                       self_type;
-    typedef T                                   value_type;
-    typedef T                                   reference;
-    typedef T*                                  pointer;
-    typedef std::random_access_iterator_tag     iterator_category;
-    typedef int                                 difference_type;
-
-#endif // DOXYGEN_SHOULD_SKIP_THIS
-
-    /// Tag identifying iterator type as being texture-bindable
-    typedef void TexBindingTag;
-
-private:
-
-    T*                  ptr;
-    size_t              tex_align_offset;
-    cudaTextureObject_t tex_obj;
-
-public:
-
-    /**
-     * \brief Constructor
-     */
-    __host__ __device__ __forceinline__ TexIteratorRA()
-    :
-        ptr(NULL),
-        tex_align_offset(0),
-        tex_obj(0)
-    {}
-
-    /// \brief Bind iterator to texture reference
-    cudaError_t BindTexture(
-        T               *ptr,                   ///< Native pointer to wrap that is aligned to cudaDeviceProp::textureAlignment
-        size_t          bytes,                  ///< Number of items
-        size_t          tex_align_offset = 0)   ///< Offset (in items) from ptr denoting the position of the iterator
-    {
-        this->ptr = ptr;
-        this->tex_align_offset = tex_align_offset;
-
-        int ptx_version;
-        cudaError_t error = cudaSuccess;
-        if (CubDebug(error = PtxVersion(ptx_version))) return error;
-        if (ptx_version >= 300)
-        {
-            // Use texture object
-            cudaChannelFormatDesc   channel_desc = cudaCreateChannelDesc<T>();
-            cudaResourceDesc        res_desc;
-            cudaTextureDesc         tex_desc;
-            memset(&res_desc, 0, sizeof(cudaResourceDesc));
-            memset(&tex_desc, 0, sizeof(cudaTextureDesc));
-            res_desc.resType                = cudaResourceTypeLinear;
-            res_desc.res.linear.devPtr      = ptr;
-            res_desc.res.linear.desc        = channel_desc;
-            res_desc.res.linear.sizeInBytes = bytes;
-            tex_desc.readMode               = cudaReadModeElementType;
-            return cudaCreateTextureObject(&tex_obj, &res_desc, &tex_desc, NULL);
-        }
-        else
-        {
-            // Use texture reference
-            return TexIteratorRef<T>::BindTexture(ptr);
-        }
-    }
-
-    /// \brief Unbind iterator to texture reference
-    cudaError_t UnbindTexture()
-    {
-        int ptx_version;
-        cudaError_t error = cudaSuccess;
-        if (CubDebug(error = PtxVersion(ptx_version))) return error;
-        if (ptx_version < 300)
-        {
-            // Use texture reference
-            return TexIteratorRef<T>::UnbindTexture();
-        }
-        else
-        {
-            // Use texture object
-            return cudaDestroyTextureObject(tex_obj);
-        }
-    }
-
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-    __host__ __device__ __forceinline__ self_type operator++()
-    {
-        self_type i = *this;
-        ptr++;
-        tex_align_offset++;
-        return i;
-    }
-
-    __host__ __device__ __forceinline__ self_type operator++(int junk)
-    {
-        ptr++;
-        tex_align_offset++;
-        return *this;
-    }
-
-    __host__ __device__ __forceinline__ reference operator*()
-    {
-#if (CUB_PTX_ARCH == 0)
-        // Simply dereference the pointer on the host
-        return *ptr;
-#elif (CUB_PTX_ARCH < 300)
-        // Use the texture reference
-        return tex1Dfetch(TexIteratorRef<T>::ref, tex_align_offset);
-#else
-        // Use the texture object
-        return conversion_op(tex1Dfetch<InputType>(tex_obj, tex_align_offset));
-#endif
-    }
-
-    template <typename SizeT>
-    __host__ __device__ __forceinline__ self_type operator+(SizeT n)
-    {
-        TexIteratorRA retval;
-        retval.ptr = ptr + n;
-        retval.tex_align_offset = tex_align_offset + n;
-        return retval;
-    }
-
-    template <typename SizeT>
-    __host__ __device__ __forceinline__ self_type operator-(SizeT n)
-    {
-        TexIteratorRA retval;
-        retval.ptr = ptr - n;
-        retval.tex_align_offset = tex_align_offset - n;
-        return retval;
-    }
-
-    template <typename SizeT>
-    __host__ __device__ __forceinline__ reference operator[](SizeT n)
-    {
-#if (CUB_PTX_ARCH == 0)
-        // Simply dereference the pointer on the host
-        return ptr[n];
-#elif (CUB_PTX_ARCH < 300)
-        // Use the texture reference
-        return tex1Dfetch(TexIteratorRef<T>::ref, tex_align_offset + n);
-#else
-        // Use the texture object
-        return conversion_op(tex1Dfetch<InputType>(tex_obj, tex_align_offset + n));
-#endif
-    }
-
-    __host__ __device__ __forceinline__ pointer operator->()
-    {
-#if (CUB_PTX_ARCH == 0)
-        // Simply dereference the pointer on the host
-        return &(*ptr);
-#elif (CUB_PTX_ARCH < 300)
-        // Use the texture reference
-        return &(tex1Dfetch(TexIteratorRef<T>::ref, tex_align_offset));
-#else
-        // Use the texture object
-        return conversion_op(tex1Dfetch<InputType>(tex_obj, tex_align_offset));
-#endif
-    }
-
-    __host__ __device__ __forceinline__ bool operator==(const self_type& rhs)
-    {
-        return (ptr == rhs.ptr);
-    }
-
-    __host__ __device__ __forceinline__ bool operator!=(const self_type& rhs)
-    {
-        return (ptr != rhs.ptr);
-    }
-
-#endif // DOXYGEN_SHOULD_SKIP_THIS
-
-};
-
-
-/**
- * \brief A simple random-access transform iterator for loading primitive values through texture cache and and subsequently applying a transformation operator.
- *
- * \par Overview
- * TexTransformIteratorRA is a random-access iterator that wraps both a native
- * device pointer of type <tt>InputType*</tt> and a unary conversion functor of
- * type \p ConversionOp. \p OutputType references are made by pulling \p InputType
- * values through the texture cache and then transformed them using the
- * \p ConversionOp instance.
- *
- * \par Usage Considerations
- * - Can only be used with primitive types (e.g., \p char, \p int, \p float), with the exception of \p double
- * - Only one TexIteratorRA or TexTransformIteratorRA of a certain \p InputType can be bound at any given time (per host thread)
- *
- * \tparam InputType            The value type of the pointer being wrapped
- * \tparam ConversionOp         Unary functor type for mapping objects of type \p InputType to type \p OutputType.  Must have member <tt>OutputType operator()(const InputType &datum)</tt>.
- * \tparam OutputType           The value type of this iterator
- */
-template <typename OutputType, typename ConversionOp, typename InputType>
-class TexTransformIteratorRA
-{
-public:
-
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-    typedef TexTransformIteratorRA              self_type;
-    typedef OutputType                          value_type;
-    typedef OutputType                          reference;
-    typedef OutputType*                         pointer;
-    typedef std::random_access_iterator_tag     iterator_category;
-    typedef int                                 difference_type;
-
-#endif  // DOXYGEN_SHOULD_SKIP_THIS
-
-    /// Tag identifying iterator type as being texture-bindable
-    typedef void TexBindingTag;
-
-private:
-
-    ConversionOp        conversion_op;
-    InputType*          ptr;
-    size_t              tex_align_offset;
-    cudaTextureObject_t tex_obj;
-
-public:
-
-    /**
-     * \brief Constructor
-     */
-    TexTransformIteratorRA(
-        ConversionOp    conversion_op)          ///< Binary transformation functor
-    :
-        conversion_op(conversion_op),
-        ptr(NULL),
-        tex_align_offset(0),
-        tex_obj(0)
-    {}
-
-    /// \brief Bind iterator to texture reference
-    cudaError_t BindTexture(
-        InputType*      ptr,                    ///< Native pointer to wrap that is aligned to cudaDeviceProp::textureAlignment
-        size_t          bytes,                  ///< Number of items
-        size_t          tex_align_offset = 0)   ///< Offset (in items) from ptr denoting the position of the iterator
-    {
-        this->ptr = ptr;
-        this->tex_align_offset = tex_align_offset;
-
-        int ptx_version;
-        cudaError_t error = cudaSuccess;
-        if (CubDebug(error = PtxVersion(ptx_version))) return error;
-        if (ptx_version >= 300)
-        {
-            // Use texture object
-            cudaChannelFormatDesc   channel_desc = cudaCreateChannelDesc<InputType>();
-            cudaResourceDesc        res_desc;
-            cudaTextureDesc         tex_desc;
-            memset(&res_desc, 0, sizeof(cudaResourceDesc));
-            memset(&tex_desc, 0, sizeof(cudaTextureDesc));
-            res_desc.resType                = cudaResourceTypeLinear;
-            res_desc.res.linear.devPtr      = ptr;
-            res_desc.res.linear.desc        = channel_desc;
-            res_desc.res.linear.sizeInBytes = bytes;
-            tex_desc.readMode               = cudaReadModeElementType;
-            return cudaCreateTextureObject(&tex_obj, &res_desc, &tex_desc, NULL);
-        }
-        else
-        {
-            // Use texture reference
-            return TexIteratorRef<InputType>::BindTexture(ptr);
-        }
-    }
-
-    /// \brief Unbind iterator to texture reference
-    cudaError_t UnbindTexture()
-    {
-        int ptx_version;
-        cudaError_t error = cudaSuccess;
-        if (CubDebug(error = PtxVersion(ptx_version))) return error;
-        if (ptx_version >= 300)
-        {
-            // Use texture object
-            return cudaDestroyTextureObject(tex_obj);
-        }
-        else
-        {
-            // Use texture reference
-            return TexIteratorRef<InputType>::UnbindTexture();
-        }
-    }
-
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-    __host__ __device__ __forceinline__ self_type operator++()
-    {
-        self_type i = *this;
-        ptr++;
-        tex_align_offset++;
-        return i;
-    }
-
-    __host__ __device__ __forceinline__ self_type operator++(int junk)
-    {
-        ptr++;
-        tex_align_offset++;
-        return *this;
-    }
-
-    __host__ __device__ __forceinline__ reference operator*()
-    {
-#if (CUB_PTX_ARCH == 0)
-        // Simply dereference the pointer on the host
-        return conversion_op(*ptr);
-#elif (CUB_PTX_ARCH < 300)
-        // Use the texture reference
-        return conversion_op(tex1Dfetch(TexIteratorRef<InputType>::ref, tex_align_offset));
-#else
-        // Use the texture object
-        return conversion_op(tex1Dfetch<InputType>(tex_obj, tex_align_offset));
-#endif
-    }
-
-    template <typename SizeT>
-    __host__ __device__ __forceinline__ self_type operator+(SizeT n)
-    {
-        TexTransformIteratorRA retval(conversion_op);
-        retval.ptr = ptr + n;
-        retval.tex_align_offset = tex_align_offset + n;
-        return retval;
-    }
-
-    template <typename SizeT>
-    __host__ __device__ __forceinline__ self_type operator-(SizeT n)
-    {
-        TexTransformIteratorRA retval(conversion_op);
-        retval.ptr = ptr - n;
-        retval.tex_align_offset = tex_align_offset - n;
-        return retval;
-    }
-
-    template <typename SizeT>
-    __host__ __device__ __forceinline__ reference operator[](SizeT n)
-    {
-#if (CUB_PTX_ARCH == 0)
-        // Simply dereference the pointer on the host
-        return conversion_op(ptr[n]);
-#elif (CUB_PTX_ARCH < 300)
-        // Use the texture reference
-        return conversion_op(tex1Dfetch(TexIteratorRef<InputType>::ref, tex_align_offset + n));
-#else
-        // Use the texture object
-        return conversion_op(tex1Dfetch<InputType>(tex_obj, tex_align_offset + n));
-#endif
-    }
-
-    __host__ __device__ __forceinline__ pointer operator->()
-    {
-#if (CUB_PTX_ARCH == 0)
-        // Simply dereference the pointer on the host
-        return &conversion_op(*ptr);
-#elif (CUB_PTX_ARCH < 300)
-        // Use the texture reference
-        return &conversion_op(tex1Dfetch(TexIteratorRef<InputType>::ref, tex_align_offset));
-#else
-        // Use the texture object
-        return &conversion_op(tex1Dfetch<InputType>(tex_obj, tex_align_offset));
-#endif
-    }
-
-    __host__ __device__ __forceinline__ bool operator==(const self_type& rhs)
-    {
-        return (ptr == rhs.ptr);
-    }
-
-    __host__ __device__ __forceinline__ bool operator!=(const self_type& rhs)
-    {
-        return (ptr != rhs.ptr);
-    }
-
-#endif // DOXYGEN_SHOULD_SKIP_THIS
-
-};
-
-
-
-
-/** @} */       // end group UtilModule
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/util_macro.cuh b/lib/kokkos/TPL/cub/util_macro.cuh
deleted file mode 100644
index 091fd93c55..0000000000
--- a/lib/kokkos/TPL/cub/util_macro.cuh
+++ /dev/null
@@ -1,107 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/******************************************************************************
- * Common C/C++ macro utilities
- ******************************************************************************/
-
-#pragma once
-
-#include "util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-/**
- * \addtogroup UtilModule
- * @{
- */
-
-/**
- * Align struct
- */
-#if defined(_WIN32) || defined(_WIN64)
-    #define CUB_ALIGN(bytes) __declspec(align(32))
-#else
-    #define CUB_ALIGN(bytes) __attribute__((aligned(bytes)))
-#endif
-
-/**
- * Select maximum(a, b)
- */
-#define CUB_MAX(a, b) (((a) > (b)) ? (a) : (b))
-
-/**
- * Select minimum(a, b)
- */
-#define CUB_MIN(a, b) (((a) < (b)) ? (a) : (b))
-
-/**
- * Quotient of x/y rounded down to nearest integer
- */
-#define CUB_QUOTIENT_FLOOR(x, y) ((x) / (y))
-
-/**
- * Quotient of x/y rounded up to nearest integer
- */
-#define CUB_QUOTIENT_CEILING(x, y) (((x) + (y) - 1) / (y))
-
-/**
- * x rounded up to the nearest multiple of y
- */
-#define CUB_ROUND_UP_NEAREST(x, y) ((((x) + (y) - 1) / (y)) * y)
-
-/**
- * x rounded down to the nearest multiple of y
- */
-#define CUB_ROUND_DOWN_NEAREST(x, y) (((x) / (y)) * y)
-
-/**
- * Return character string for given type
- */
-#define CUB_TYPE_STRING(type) ""#type
-
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-    #define CUB_CAT_(a, b) a ## b
-    #define CUB_CAT(a, b) CUB_CAT_(a, b)
-#endif // DOXYGEN_SHOULD_SKIP_THIS
-
-/**
- * Static assert
- */
-#define CUB_STATIC_ASSERT(cond, msg) typedef int CUB_CAT(cub_static_assert, __LINE__)[(cond) ? 1 : -1]
-
-
-/** @} */       // end group UtilModule
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/util_namespace.cuh b/lib/kokkos/TPL/cub/util_namespace.cuh
deleted file mode 100644
index 869ecc613a..0000000000
--- a/lib/kokkos/TPL/cub/util_namespace.cuh
+++ /dev/null
@@ -1,41 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- *
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- *
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * Place-holder for prefixing the cub namespace
- */
-
-#pragma once
-
-// For example:
-//#define CUB_NS_PREFIX namespace thrust{ namespace detail {
-//#define CUB_NS_POSTFIX } }
-
-#define CUB_NS_PREFIX
-#define CUB_NS_POSTFIX
diff --git a/lib/kokkos/TPL/cub/util_ptx.cuh b/lib/kokkos/TPL/cub/util_ptx.cuh
deleted file mode 100644
index ad80b04016..0000000000
--- a/lib/kokkos/TPL/cub/util_ptx.cuh
+++ /dev/null
@@ -1,380 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * PTX intrinsics
- */
-
-
-#pragma once
-
-#include "util_type.cuh"
-#include "util_arch.cuh"
-#include "util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-/**
- * \addtogroup UtilModule
- * @{
- */
-
-
-/******************************************************************************
- * PTX helper macros
- ******************************************************************************/
-
-/**
- * Register modifier for pointer-types (for inlining PTX assembly)
- */
-#if defined(_WIN64) || defined(__LP64__)
-    #define __CUB_LP64__ 1
-    // 64-bit register modifier for inlined asm
-    #define _CUB_ASM_PTR_ "l"
-    #define _CUB_ASM_PTR_SIZE_ "u64"
-#else
-    #define __CUB_LP64__ 0
-    // 32-bit register modifier for inlined asm
-    #define _CUB_ASM_PTR_ "r"
-    #define _CUB_ASM_PTR_SIZE_ "u32"
-#endif
-
-
-/******************************************************************************
- * Inlined PTX intrinsics
- ******************************************************************************/
-
-/**
- * Shift-right then add.  Returns (x >> shift) + addend.
- */
-__device__ __forceinline__ unsigned int SHR_ADD(
-    unsigned int x,
-    unsigned int shift,
-    unsigned int addend)
-{
-    unsigned int ret;
-#if __CUDA_ARCH__ >= 200
-    asm("vshr.u32.u32.u32.clamp.add %0, %1, %2, %3;" :
-        "=r"(ret) : "r"(x), "r"(shift), "r"(addend));
-#else
-    ret = (x >> shift) + addend;
-#endif
-    return ret;
-}
-
-
-/**
- * Shift-left then add.  Returns (x << shift) + addend.
- */
-__device__ __forceinline__ unsigned int SHL_ADD(
-    unsigned int x,
-    unsigned int shift,
-    unsigned int addend)
-{
-    unsigned int ret;
-#if __CUDA_ARCH__ >= 200
-    asm("vshl.u32.u32.u32.clamp.add %0, %1, %2, %3;" :
-        "=r"(ret) : "r"(x), "r"(shift), "r"(addend));
-#else
-    ret = (x << shift) + addend;
-#endif
-    return ret;
-}
-
-
-/**
- * Bitfield-extract.
- */
-template <typename UnsignedBits>
-__device__ __forceinline__ unsigned int BFE(
-    UnsignedBits source,
-    unsigned int bit_start,
-    unsigned int num_bits)
-{
-    unsigned int bits;
-#if __CUDA_ARCH__ >= 200
-    asm("bfe.u32 %0, %1, %2, %3;" : "=r"(bits) : "r"((unsigned int) source), "r"(bit_start), "r"(num_bits));
-#else
-    const unsigned int MASK = (1 << num_bits) - 1;
-    bits = (source >> bit_start) & MASK;
-#endif
-    return bits;
-}
-
-
-/**
- * Bitfield-extract for 64-bit types.
- */
-__device__ __forceinline__ unsigned int BFE(
-    unsigned long long source,
-    unsigned int bit_start,
-    unsigned int num_bits)
-{
-    const unsigned long long MASK = (1ull << num_bits) - 1;
-    return (source >> bit_start) & MASK;
-}
-
-
-/**
- * Bitfield insert.  Inserts the first num_bits of y into x starting at bit_start
- */
-__device__ __forceinline__ void BFI(
-    unsigned int &ret,
-    unsigned int x,
-    unsigned int y,
-    unsigned int bit_start,
-    unsigned int num_bits)
-{
-#if __CUDA_ARCH__ >= 200
-    asm("bfi.b32 %0, %1, %2, %3, %4;" :
-        "=r"(ret) : "r"(y), "r"(x), "r"(bit_start), "r"(num_bits));
-#else
-    // TODO
-#endif
-}
-
-
-/**
- * Three-operand add
- */
-__device__ __forceinline__ unsigned int IADD3(unsigned int x, unsigned int y, unsigned int z)
-{
-#if __CUDA_ARCH__ >= 200
-    asm("vadd.u32.u32.u32.add %0, %1, %2, %3;" : "=r"(x) : "r"(x), "r"(y), "r"(z));
-#else
-    x = x + y + z;
-#endif
-    return x;
-}
-
-
-/**
- * Byte-permute. Pick four arbitrary bytes from two 32-bit registers, and
- * reassemble them into a 32-bit destination register
- */
-__device__ __forceinline__ int PRMT(unsigned int a, unsigned int b, unsigned int index)
-{
-    int ret;
-    asm("prmt.b32 %0, %1, %2, %3;" : "=r"(ret) : "r"(a), "r"(b), "r"(index));
-    return ret;
-}
-
-
-/**
- * Sync-threads barrier.
- */
-__device__ __forceinline__ void BAR(int count)
-{
-    asm volatile("bar.sync 1, %0;" : : "r"(count));
-}
-
-
-/**
- * Floating point multiply. (Mantissa LSB rounds towards zero.)
- */
-__device__ __forceinline__ float FMUL_RZ(float a, float b)
-{
-    float d;
-    asm("mul.rz.f32 %0, %1, %2;" : "=f"(d) : "f"(a), "f"(b));
-    return d;
-}
-
-
-/**
- * Floating point multiply-add. (Mantissa LSB rounds towards zero.)
- */
-__device__ __forceinline__ float FFMA_RZ(float a, float b, float c)
-{
-    float d;
-    asm("fma.rz.f32 %0, %1, %2, %3;" : "=f"(d) : "f"(a), "f"(b), "f"(c));
-    return d;
-}
-
-
-/**
- * Terminates the calling thread
- */
-__device__ __forceinline__ void ThreadExit() {
-    asm("exit;");
-}    
-
-
-/**
- * Returns the warp lane ID of the calling thread
- */
-__device__ __forceinline__ unsigned int LaneId()
-{
-    unsigned int ret;
-    asm("mov.u32 %0, %laneid;" : "=r"(ret) );
-    return ret;
-}
-
-
-/**
- * Returns the warp ID of the calling thread
- */
-__device__ __forceinline__ unsigned int WarpId()
-{
-    unsigned int ret;
-    asm("mov.u32 %0, %warpid;" : "=r"(ret) );
-    return ret;
-}
-
-/**
- * Returns the warp lane mask of all lanes less than the calling thread
- */
-__device__ __forceinline__ unsigned int LaneMaskLt()
-{
-    unsigned int ret;
-    asm("mov.u32 %0, %lanemask_lt;" : "=r"(ret) );
-    return ret;
-}
-
-/**
- * Returns the warp lane mask of all lanes less than or equal to the calling thread
- */
-__device__ __forceinline__ unsigned int LaneMaskLe()
-{
-    unsigned int ret;
-    asm("mov.u32 %0, %lanemask_le;" : "=r"(ret) );
-    return ret;
-}
-
-/**
- * Returns the warp lane mask of all lanes greater than the calling thread
- */
-__device__ __forceinline__ unsigned int LaneMaskGt()
-{
-    unsigned int ret;
-    asm("mov.u32 %0, %lanemask_gt;" : "=r"(ret) );
-    return ret;
-}
-
-/**
- * Returns the warp lane mask of all lanes greater than or equal to the calling thread
- */
-__device__ __forceinline__ unsigned int LaneMaskGe()
-{
-    unsigned int ret;
-    asm("mov.u32 %0, %lanemask_ge;" : "=r"(ret) );
-    return ret;
-}
-
-/**
- * Portable implementation of __all
- */
-__device__ __forceinline__ int WarpAll(int cond)
-{
-#if CUB_PTX_ARCH < 120
-
-    __shared__ volatile int warp_signals[PtxArchProps::MAX_SM_THREADS / PtxArchProps::WARP_THREADS];
-
-    if (LaneId() == 0)
-        warp_signals[WarpId()] = 1;
-
-    if (cond == 0)
-        warp_signals[WarpId()] = 0;
-
-    return warp_signals[WarpId()];
-
-#else
-
-    return __all(cond);
-
-#endif
-}
-
-
-/**
- * Portable implementation of __any
- */
-__device__ __forceinline__ int WarpAny(int cond)
-{
-#if CUB_PTX_ARCH < 120
-
-    __shared__ volatile int warp_signals[PtxArchProps::MAX_SM_THREADS / PtxArchProps::WARP_THREADS];
-
-    if (LaneId() == 0)
-        warp_signals[WarpId()] = 0;
-
-    if (cond)
-        warp_signals[WarpId()] = 1;
-
-    return warp_signals[WarpId()];
-
-#else
-
-    return __any(cond);
-
-#endif
-}
-
-
-/// Generic shuffle-up
-template <typename T>
-__device__ __forceinline__ T ShuffleUp(
-    T               input,              ///< [in] The value to broadcast
-    int             src_offset)         ///< [in] The up-offset of the peer to read from
-{
-    enum
-    {
-        SHFL_C = 0,
-    };
-
-    typedef typename WordAlignment<T>::ShuffleWord ShuffleWord;
-
-    const int       WORDS           = (sizeof(T) + sizeof(ShuffleWord) - 1) / sizeof(ShuffleWord);
-    T               output;
-    ShuffleWord     *output_alias   = reinterpret_cast<ShuffleWord *>(&output);
-    ShuffleWord     *input_alias    = reinterpret_cast<ShuffleWord *>(&input);
-
-    #pragma unroll
-    for (int WORD = 0; WORD < WORDS; ++WORD)
-    {
-        unsigned int shuffle_word = input_alias[WORD];
-        asm(
-            "  shfl.up.b32 %0, %1, %2, %3;"
-            : "=r"(shuffle_word) : "r"(shuffle_word), "r"(src_offset), "r"(SHFL_C));
-        output_alias[WORD] = (ShuffleWord) shuffle_word;
-    }
-
-    return output;
-}
-
-
-
-/** @} */       // end group UtilModule
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/util_type.cuh b/lib/kokkos/TPL/cub/util_type.cuh
deleted file mode 100644
index 836aa0f043..0000000000
--- a/lib/kokkos/TPL/cub/util_type.cuh
+++ /dev/null
@@ -1,685 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * Common type manipulation (metaprogramming) utilities
- */
-
-#pragma once
-
-#include <iostream>
-#include <limits>
-
-#include "util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-/**
- * \addtogroup UtilModule
- * @{
- */
-
-
-
-/******************************************************************************
- * Type equality
- ******************************************************************************/
-
-/**
- * \brief Type selection (<tt>IF ? ThenType : ElseType</tt>)
- */
-template <bool IF, typename ThenType, typename ElseType>
-struct If
-{
-    /// Conditional type result
-    typedef ThenType Type;      // true
-};
-
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-template <typename ThenType, typename ElseType>
-struct If<false, ThenType, ElseType>
-{
-    typedef ElseType Type;      // false
-};
-
-#endif // DOXYGEN_SHOULD_SKIP_THIS
-
-
-/******************************************************************************
- * Conditional types
- ******************************************************************************/
-
-
-/**
- * \brief Type equality test
- */
-template <typename A, typename B>
-struct Equals
-{
-    enum {
-        VALUE = 0,
-        NEGATE = 1
-    };
-};
-
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-template <typename A>
-struct Equals <A, A>
-{
-    enum {
-        VALUE = 1,
-        NEGATE = 0
-    };
-};
-
-#endif // DOXYGEN_SHOULD_SKIP_THIS
-
-
-/******************************************************************************
- * Marker types
- ******************************************************************************/
-
-/**
- * \brief A simple "NULL" marker type
- */
-struct NullType
-{
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-    template <typename T>
-    __host__ __device__ __forceinline__ NullType& operator =(const T& b) { return *this; }
-#endif // DOXYGEN_SHOULD_SKIP_THIS
-};
-
-
-/**
- * \brief Allows for the treatment of an integral constant as a type at compile-time (e.g., to achieve static call dispatch based on constant integral values)
- */
-template <int A>
-struct Int2Type
-{
-   enum {VALUE = A};
-};
-
-
-/******************************************************************************
- * Size and alignment
- ******************************************************************************/
-
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-template <typename T>
-struct WordAlignment
-{
-    struct Pad
-    {
-        T       val;
-        char    byte;
-    };
-
-    enum
-    {
-        /// The alignment of T in bytes
-        ALIGN_BYTES = sizeof(Pad) - sizeof(T)
-    };
-
-    /// Biggest shuffle word that T is a whole multiple of and is not larger than the alignment of T
-    typedef typename If<(ALIGN_BYTES % 4 == 0),
-        int,
-        typename If<(ALIGN_BYTES % 2 == 0),
-            short,
-            char>::Type>::Type                  ShuffleWord;
-
-    /// Biggest volatile word that T is a whole multiple of and is not larger than the alignment of T
-    typedef typename If<(ALIGN_BYTES % 8 == 0),
-        long long,
-        ShuffleWord>::Type                      VolatileWord;
-
-    /// Biggest memory-access word that T is a whole multiple of and is not larger than the alignment of T
-    typedef typename If<(ALIGN_BYTES % 16 == 0),
-        longlong2,
-        typename If<(ALIGN_BYTES % 8 == 0),
-            long long,                                 // needed to get heterogenous PODs to work on all platforms
-            ShuffleWord>::Type>::Type           DeviceWord;
-
-    enum
-    {
-        DEVICE_MULTIPLE = sizeof(DeviceWord) / sizeof(T)
-    };
-
-    struct UninitializedBytes
-    {
-        char buf[sizeof(T)];
-    };
-
-    struct UninitializedShuffleWords
-    {
-        ShuffleWord buf[sizeof(T) / sizeof(ShuffleWord)];
-    };
-
-    struct UninitializedVolatileWords
-    {
-        VolatileWord buf[sizeof(T) / sizeof(VolatileWord)];
-    };
-
-    struct UninitializedDeviceWords
-    {
-        DeviceWord buf[sizeof(T) / sizeof(DeviceWord)];
-    };
-
-
-};
-
-
-#endif // DOXYGEN_SHOULD_SKIP_THIS
-
-
-/******************************************************************************
- * Wrapper types
- ******************************************************************************/
-
-/**
- * \brief A storage-backing wrapper that allows types with non-trivial constructors to be aliased in unions
- */
-template <typename T>
-struct Uninitialized
-{
-    /// Biggest memory-access word that T is a whole multiple of and is not larger than the alignment of T
-    typedef typename WordAlignment<T>::DeviceWord DeviceWord;
-
-    enum
-    {
-        WORDS = sizeof(T) / sizeof(DeviceWord)
-    };
-
-    /// Backing storage
-    DeviceWord storage[WORDS];
-
-    /// Alias
-    __host__ __device__ __forceinline__ T& Alias()
-    {
-        return reinterpret_cast<T&>(*this);
-    }
-};
-
-
-/**
- * \brief A wrapper for passing simple static arrays as kernel parameters
- */
-template <typename T, int COUNT>
-struct ArrayWrapper
-{
-    /// Static array of type \p T
-    T array[COUNT];
-};
-
-
-/**
- * \brief Double-buffer storage wrapper for multi-pass stream transformations that require more than one storage array for streaming intermediate results back and forth.
- *
- * Many multi-pass computations require a pair of "ping-pong" storage
- * buffers (e.g., one for reading from and the other for writing to, and then
- * vice-versa for the subsequent pass).  This structure wraps a set of device
- * buffers and a "selector" member to track which is "current".
- */
-template <typename T>
-struct DoubleBuffer
-{
-    /// Pair of device buffer pointers
-    T *d_buffers[2];
-
-    ///  Selector into \p d_buffers (i.e., the active/valid buffer)
-    int selector;
-
-    /// \brief Constructor
-    __host__ __device__ __forceinline__ DoubleBuffer()
-    {
-        selector = 0;
-        d_buffers[0] = NULL;
-        d_buffers[1] = NULL;
-    }
-
-    /// \brief Constructor
-    __host__ __device__ __forceinline__ DoubleBuffer(
-        T *d_current,         ///< The currently valid buffer
-        T *d_alternate)       ///< Alternate storage buffer of the same size as \p d_current
-    {
-        selector = 0;
-        d_buffers[0] = d_current;
-        d_buffers[1] = d_alternate;
-    }
-
-    /// \brief Return pointer to the currently valid buffer
-    __host__ __device__ __forceinline__ T* Current() { return d_buffers[selector]; }
-};
-
-
-
-/******************************************************************************
- * Static math
- ******************************************************************************/
-
-/**
- * \brief Statically determine log2(N), rounded up.
- *
- * For example:
- *     Log2<8>::VALUE   // 3
- *     Log2<3>::VALUE   // 2
- */
-template <int N, int CURRENT_VAL = N, int COUNT = 0>
-struct Log2
-{
-    /// Static logarithm value
-    enum { VALUE = Log2<N, (CURRENT_VAL >> 1), COUNT + 1>::VALUE };         // Inductive case
-};
-
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-template <int N, int COUNT>
-struct Log2<N, 0, COUNT>
-{
-    enum {VALUE = (1 << (COUNT - 1) < N) ?                                  // Base case
-        COUNT :
-        COUNT - 1 };
-};
-#endif // DOXYGEN_SHOULD_SKIP_THIS
-
-
-/**
- * \brief Statically determine if N is a power-of-two
- */
-template <int N>
-struct PowerOfTwo
-{
-    enum { VALUE = ((N & (N - 1)) == 0) };
-};
-
-
-
-/******************************************************************************
- * Pointer vs. iterator detection
- ******************************************************************************/
-
-
-/**
- * \brief Pointer vs. iterator
- */
-template <typename Tp>
-struct IsPointer
-{
-    enum { VALUE = 0 };
-};
-
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-template <typename Tp>
-struct IsPointer<Tp*>
-{
-    enum { VALUE = 1 };
-};
-
-#endif // DOXYGEN_SHOULD_SKIP_THIS
-
-
-
-/******************************************************************************
- * Qualifier detection
- ******************************************************************************/
-
-/**
- * \brief Volatile modifier test
- */
-template <typename Tp>
-struct IsVolatile
-{
-    enum { VALUE = 0 };
-};
-
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-template <typename Tp>
-struct IsVolatile<Tp volatile>
-{
-    enum { VALUE = 1 };
-};
-
-#endif // DOXYGEN_SHOULD_SKIP_THIS
-
-
-/******************************************************************************
- * Qualifier removal
- ******************************************************************************/
-
-/**
- * \brief Removes \p const and \p volatile qualifiers from type \p Tp.
- *
- * For example:
- *     <tt>typename RemoveQualifiers<volatile int>::Type         // int;</tt>
- */
-template <typename Tp, typename Up = Tp>
-struct RemoveQualifiers
-{
-    /// Type without \p const and \p volatile qualifiers
-    typedef Up Type;
-};
-
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-template <typename Tp, typename Up>
-struct RemoveQualifiers<Tp, volatile Up>
-{
-    typedef Up Type;
-};
-
-template <typename Tp, typename Up>
-struct RemoveQualifiers<Tp, const Up>
-{
-    typedef Up Type;
-};
-
-template <typename Tp, typename Up>
-struct RemoveQualifiers<Tp, const volatile Up>
-{
-    typedef Up Type;
-};
-
-#endif // DOXYGEN_SHOULD_SKIP_THIS
-
-
-
-/******************************************************************************
- * Typedef-detection
- ******************************************************************************/
-
-
-/**
- * \brief Defines a structure \p detector_name that is templated on type \p T.  The \p detector_name struct exposes a constant member \p VALUE indicating whether or not parameter \p T exposes a nested type \p nested_type_name
- */
-#define CUB_DEFINE_DETECT_NESTED_TYPE(detector_name, nested_type_name)  \
-    template <typename T>                                               \
-    struct detector_name                                                \
-    {                                                                   \
-        template <typename C>                                           \
-        static char& test(typename C::nested_type_name*);               \
-        template <typename>                                             \
-        static int& test(...);                                          \
-        enum                                                            \
-        {                                                               \
-            VALUE = sizeof(test<T>(0)) < sizeof(int)                    \
-        };                                                              \
-    };
-
-
-
-/******************************************************************************
- * Simple enable-if (similar to Boost)
- ******************************************************************************/
-
-/**
- * \brief Simple enable-if (similar to Boost)
- */
-template <bool Condition, class T = void>
-struct EnableIf
-{
-    /// Enable-if type for SFINAE dummy variables
-    typedef T Type;
-};
-
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-template <class T>
-struct EnableIf<false, T> {};
-
-#endif // DOXYGEN_SHOULD_SKIP_THIS
-
-
-/******************************************************************************
- * Typedef-detection
- ******************************************************************************/
-
-/**
- * \brief Determine whether or not BinaryOp's functor is of the form <tt>bool operator()(const T& a, const T&b)</tt> or <tt>bool operator()(const T& a, const T&b, unsigned int idx)</tt>
- */
-template <typename T, typename BinaryOp>
-struct BinaryOpHasIdxParam
-{
-private:
-    template <typename BinaryOpT, bool (BinaryOpT::*)(const T &a, const T &b, unsigned int idx) const>  struct SFINAE1 {};
-    template <typename BinaryOpT, bool (BinaryOpT::*)(const T &a, const T &b, unsigned int idx)>        struct SFINAE2 {};
-    template <typename BinaryOpT, bool (BinaryOpT::*)(T a, T b, unsigned int idx) const>                struct SFINAE3 {};
-    template <typename BinaryOpT, bool (BinaryOpT::*)(T a, T b, unsigned int idx)>                      struct SFINAE4 {};
-
-    template <typename BinaryOpT, bool (BinaryOpT::*)(const T &a, const T &b, int idx) const>           struct SFINAE5 {};
-    template <typename BinaryOpT, bool (BinaryOpT::*)(const T &a, const T &b, int idx)>                 struct SFINAE6 {};
-    template <typename BinaryOpT, bool (BinaryOpT::*)(T a, T b, int idx) const>                         struct SFINAE7 {};
-    template <typename BinaryOpT, bool (BinaryOpT::*)(T a, T b, int idx)>                               struct SFINAE8 {};
-
-    template <typename BinaryOpT> static char Test(SFINAE1<BinaryOpT, &BinaryOpT::operator()> *);
-    template <typename BinaryOpT> static char Test(SFINAE2<BinaryOpT, &BinaryOpT::operator()> *);
-    template <typename BinaryOpT> static char Test(SFINAE3<BinaryOpT, &BinaryOpT::operator()> *);
-    template <typename BinaryOpT> static char Test(SFINAE4<BinaryOpT, &BinaryOpT::operator()> *);
-
-    template <typename BinaryOpT> static char Test(SFINAE5<BinaryOpT, &BinaryOpT::operator()> *);
-    template <typename BinaryOpT> static char Test(SFINAE6<BinaryOpT, &BinaryOpT::operator()> *);
-    template <typename BinaryOpT> static char Test(SFINAE7<BinaryOpT, &BinaryOpT::operator()> *);
-    template <typename BinaryOpT> static char Test(SFINAE8<BinaryOpT, &BinaryOpT::operator()> *);
-
-    template <typename BinaryOpT> static int Test(...);
-
-public:
-
-    /// Whether the functor BinaryOp has a third <tt>unsigned int</tt> index param
-    static const bool HAS_PARAM = sizeof(Test<BinaryOp>(NULL)) == sizeof(char);
-};
-
-
-
-/******************************************************************************
- * Simple type traits utilities.
- *
- * For example:
- *     Traits<int>::CATEGORY             // SIGNED_INTEGER
- *     Traits<NullType>::NULL_TYPE       // true
- *     Traits<uint4>::CATEGORY           // NOT_A_NUMBER
- *     Traits<uint4>::PRIMITIVE;         // false
- *
- ******************************************************************************/
-
-/**
- * \brief Basic type traits categories
- */
-enum Category
-{
-    NOT_A_NUMBER,
-    SIGNED_INTEGER,
-    UNSIGNED_INTEGER,
-    FLOATING_POINT
-};
-
-
-/**
- * \brief Basic type traits
- */
-template <Category _CATEGORY, bool _PRIMITIVE, bool _NULL_TYPE, typename _UnsignedBits>
-struct BaseTraits
-{
-    /// Category
-    static const Category CATEGORY      = _CATEGORY;
-    enum
-    {
-        PRIMITIVE       = _PRIMITIVE,
-        NULL_TYPE       = _NULL_TYPE,
-    };
-};
-
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-/**
- * Basic type traits (unsigned primitive specialization)
- */
-template <typename _UnsignedBits>
-struct BaseTraits<UNSIGNED_INTEGER, true, false, _UnsignedBits>
-{
-    typedef _UnsignedBits       UnsignedBits;
-
-    static const Category       CATEGORY    = UNSIGNED_INTEGER;
-    static const UnsignedBits   MIN_KEY     = UnsignedBits(0);
-    static const UnsignedBits   MAX_KEY     = UnsignedBits(-1);
-
-    enum
-    {
-        PRIMITIVE       = true,
-        NULL_TYPE       = false,
-    };
-
-
-    static __device__ __forceinline__ UnsignedBits TwiddleIn(UnsignedBits key)
-    {
-        return key;
-    }
-
-    static __device__ __forceinline__ UnsignedBits TwiddleOut(UnsignedBits key)
-    {
-        return key;
-    }
-};
-
-
-/**
- * Basic type traits (signed primitive specialization)
- */
-template <typename _UnsignedBits>
-struct BaseTraits<SIGNED_INTEGER, true, false, _UnsignedBits>
-{
-    typedef _UnsignedBits       UnsignedBits;
-
-    static const Category       CATEGORY    = SIGNED_INTEGER;
-    static const UnsignedBits   HIGH_BIT    = UnsignedBits(1) << ((sizeof(UnsignedBits) * 8) - 1);
-    static const UnsignedBits   MIN_KEY     = HIGH_BIT;
-    static const UnsignedBits   MAX_KEY     = UnsignedBits(-1) ^ HIGH_BIT;
-
-    enum
-    {
-        PRIMITIVE       = true,
-        NULL_TYPE       = false,
-    };
-
-    static __device__ __forceinline__ UnsignedBits TwiddleIn(UnsignedBits key)
-    {
-        return key ^ HIGH_BIT;
-    };
-
-    static __device__ __forceinline__ UnsignedBits TwiddleOut(UnsignedBits key)
-    {
-        return key ^ HIGH_BIT;
-    };
-
-};
-
-
-/**
- * Basic type traits (fp primitive specialization)
- */
-template <typename _UnsignedBits>
-struct BaseTraits<FLOATING_POINT, true, false, _UnsignedBits>
-{
-    typedef _UnsignedBits       UnsignedBits;
-
-    static const Category       CATEGORY    = FLOATING_POINT;
-    static const UnsignedBits   HIGH_BIT    = UnsignedBits(1) << ((sizeof(UnsignedBits) * 8) - 1);
-    static const UnsignedBits   MIN_KEY     = UnsignedBits(-1);
-    static const UnsignedBits   MAX_KEY     = UnsignedBits(-1) ^ HIGH_BIT;
-
-    static __device__ __forceinline__ UnsignedBits TwiddleIn(UnsignedBits key)
-    {
-        UnsignedBits mask = (key & HIGH_BIT) ? UnsignedBits(-1) : HIGH_BIT;
-        return key ^ mask;
-    };
-
-    static __device__ __forceinline__ UnsignedBits TwiddleOut(UnsignedBits key)
-    {
-        UnsignedBits mask = (key & HIGH_BIT) ? HIGH_BIT : UnsignedBits(-1);
-        return key ^ mask;
-    };
-
-    enum
-    {
-        PRIMITIVE       = true,
-        NULL_TYPE       = false,
-    };
-};
-
-#endif // DOXYGEN_SHOULD_SKIP_THIS
-
-
-/**
- * \brief Numeric type traits
- */
-template <typename T> struct NumericTraits :            BaseTraits<NOT_A_NUMBER, false, false, T> {};
-
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-template <> struct NumericTraits<NullType> :            BaseTraits<NOT_A_NUMBER, false, true, NullType> {};
-
-template <> struct NumericTraits<char> :                BaseTraits<(std::numeric_limits<char>::is_signed) ? SIGNED_INTEGER : UNSIGNED_INTEGER, true, false, unsigned char> {};
-template <> struct NumericTraits<signed char> :         BaseTraits<SIGNED_INTEGER, true, false, unsigned char> {};
-template <> struct NumericTraits<short> :               BaseTraits<SIGNED_INTEGER, true, false, unsigned short> {};
-template <> struct NumericTraits<int> :                 BaseTraits<SIGNED_INTEGER, true, false, unsigned int> {};
-template <> struct NumericTraits<long> :                BaseTraits<SIGNED_INTEGER, true, false, unsigned long> {};
-template <> struct NumericTraits<long long> :           BaseTraits<SIGNED_INTEGER, true, false, unsigned long long> {};
-
-template <> struct NumericTraits<unsigned char> :       BaseTraits<UNSIGNED_INTEGER, true, false, unsigned char> {};
-template <> struct NumericTraits<unsigned short> :      BaseTraits<UNSIGNED_INTEGER, true, false, unsigned short> {};
-template <> struct NumericTraits<unsigned int> :        BaseTraits<UNSIGNED_INTEGER, true, false, unsigned int> {};
-template <> struct NumericTraits<unsigned long> :       BaseTraits<UNSIGNED_INTEGER, true, false, unsigned long> {};
-template <> struct NumericTraits<unsigned long long> :  BaseTraits<UNSIGNED_INTEGER, true, false, unsigned long long> {};
-
-template <> struct NumericTraits<float> :               BaseTraits<FLOATING_POINT, true, false, unsigned int> {};
-template <> struct NumericTraits<double> :              BaseTraits<FLOATING_POINT, true, false, unsigned long long> {};
-
-#endif // DOXYGEN_SHOULD_SKIP_THIS
-
-
-/**
- * \brief Type traits
- */
-template <typename T>
-struct Traits : NumericTraits<typename RemoveQualifiers<T>::Type> {};
-
-
-
-/** @} */       // end group UtilModule
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/util_vector.cuh b/lib/kokkos/TPL/cub/util_vector.cuh
deleted file mode 100644
index 9a432dc582..0000000000
--- a/lib/kokkos/TPL/cub/util_vector.cuh
+++ /dev/null
@@ -1,166 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * Vector type inference utilities
- */
-
-#pragma once
-
-#include <iostream>
-
-#include "util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-/**
- * \addtogroup UtilModule
- * @{
- */
-
-
-/******************************************************************************
- * Vector type inference utilities.  For example:
- *
- * typename VectorHelper<unsigned int, 2>::Type    // Aliases uint2
- *
- ******************************************************************************/
-
-/**
- * \brief Exposes a member typedef \p Type that names the corresponding CUDA vector type if one exists.  Otherwise \p Type refers to the VectorHelper structure itself, which will wrap the corresponding \p x, \p y, etc. vector fields.
- */
-template <typename T, int vec_elements> struct VectorHelper;
-
-#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-enum
-{
-    /// The maximum number of elements in CUDA vector types
-    MAX_VEC_ELEMENTS = 4,
-};
-
-
-/**
- * Generic vector-1 type
- */
-template <typename T>
-struct VectorHelper<T, 1>
-{
-    enum { BUILT_IN = false };
-
-    T x;
-
-    typedef VectorHelper<T, 1> Type;
-};
-
-/**
- * Generic vector-2 type
- */
-template <typename T>
-struct VectorHelper<T, 2>
-{
-    enum { BUILT_IN = false };
-
-    T x;
-    T y;
-
-    typedef VectorHelper<T, 2> Type;
-};
-
-/**
- * Generic vector-3 type
- */
-template <typename T>
-struct VectorHelper<T, 3>
-{
-    enum { BUILT_IN = false };
-
-    T x;
-    T y;
-    T z;
-
-    typedef VectorHelper<T, 3> Type;
-};
-
-/**
- * Generic vector-4 type
- */
-template <typename T>
-struct VectorHelper<T, 4>
-{
-    enum { BUILT_IN = false };
-
-    T x;
-    T y;
-    T z;
-    T w;
-
-    typedef VectorHelper<T, 4> Type;
-};
-
-/**
- * Macro for expanding partially-specialized built-in vector types
- */
-#define CUB_DEFINE_VECTOR_TYPE(base_type,short_type)                                                            \
-  template<> struct VectorHelper<base_type, 1> { typedef short_type##1 Type; enum { BUILT_IN = true }; };         \
-  template<> struct VectorHelper<base_type, 2> { typedef short_type##2 Type; enum { BUILT_IN = true }; };         \
-  template<> struct VectorHelper<base_type, 3> { typedef short_type##3 Type; enum { BUILT_IN = true }; };         \
-  template<> struct VectorHelper<base_type, 4> { typedef short_type##4 Type; enum { BUILT_IN = true }; };
-
-// Expand CUDA vector types for built-in primitives
-CUB_DEFINE_VECTOR_TYPE(char,               char)
-CUB_DEFINE_VECTOR_TYPE(signed char,        char)
-CUB_DEFINE_VECTOR_TYPE(short,              short)
-CUB_DEFINE_VECTOR_TYPE(int,                int)
-CUB_DEFINE_VECTOR_TYPE(long,               long)
-CUB_DEFINE_VECTOR_TYPE(long long,          longlong)
-CUB_DEFINE_VECTOR_TYPE(unsigned char,      uchar)
-CUB_DEFINE_VECTOR_TYPE(unsigned short,     ushort)
-CUB_DEFINE_VECTOR_TYPE(unsigned int,       uint)
-CUB_DEFINE_VECTOR_TYPE(unsigned long,      ulong)
-CUB_DEFINE_VECTOR_TYPE(unsigned long long, ulonglong)
-CUB_DEFINE_VECTOR_TYPE(float,              float)
-CUB_DEFINE_VECTOR_TYPE(double,             double)
-CUB_DEFINE_VECTOR_TYPE(bool,               uchar)
-
-// Undefine macros
-#undef CUB_DEFINE_VECTOR_TYPE
-
-#endif // DOXYGEN_SHOULD_SKIP_THIS
-
-
-/** @} */       // end group UtilModule
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/warp/specializations/warp_reduce_shfl.cuh b/lib/kokkos/TPL/cub/warp/specializations/warp_reduce_shfl.cuh
deleted file mode 100644
index 317b629900..0000000000
--- a/lib/kokkos/TPL/cub/warp/specializations/warp_reduce_shfl.cuh
+++ /dev/null
@@ -1,358 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * cub::WarpReduceShfl provides SHFL-based variants of parallel reduction across CUDA warps.
- */
-
-#pragma once
-
-#include "../../thread/thread_operators.cuh"
-#include "../../util_ptx.cuh"
-#include "../../util_type.cuh"
-#include "../../util_macro.cuh"
-#include "../../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-/**
- * \brief WarpReduceShfl provides SHFL-based variants of parallel reduction across CUDA warps.
- */
-template <
-    typename    T,                      ///< Data type being reduced
-    int         LOGICAL_WARPS,          ///< Number of logical warps entrant
-    int         LOGICAL_WARP_THREADS>   ///< Number of threads per logical warp
-struct WarpReduceShfl
-{
-    /******************************************************************************
-     * Constants and typedefs
-     ******************************************************************************/
-
-    enum
-    {
-        /// The number of warp reduction steps
-        STEPS = Log2<LOGICAL_WARP_THREADS>::VALUE,
-
-        // The 5-bit SHFL mask for logically splitting warps into sub-segments
-        SHFL_MASK = (-1 << STEPS) & 31,
-
-        // The 5-bit SFHL clamp
-        SHFL_CLAMP = LOGICAL_WARP_THREADS - 1,
-
-        // The packed C argument (mask starts 8 bits up)
-        SHFL_C = (SHFL_MASK << 8) | SHFL_CLAMP,
-    };
-
-
-    /// Shared memory storage layout type
-    typedef NullType TempStorage;
-
-
-    /******************************************************************************
-     * Thread fields
-     ******************************************************************************/
-
-    int     warp_id;
-    int     lane_id;
-
-
-    /******************************************************************************
-     * Construction
-     ******************************************************************************/
-
-    /// Constructor
-    __device__ __forceinline__ WarpReduceShfl(
-        TempStorage &temp_storage,
-        int warp_id,
-        int lane_id)
-    :
-        warp_id(warp_id),
-        lane_id(lane_id)
-    {}
-
-
-    /******************************************************************************
-     * Operation
-     ******************************************************************************/
-
-    /// Summation (single-SHFL)
-    template <
-        bool                FULL_WARPS,             ///< Whether all lanes in each warp are contributing a valid fold of items
-        int                 FOLDED_ITEMS_PER_LANE>  ///< Number of items folded into each lane
-    __device__ __forceinline__ T Sum(
-        T                   input,                  ///< [in] Calling thread's input
-        int                 folded_items_per_warp,  ///< [in] Total number of valid items folded into each logical warp
-        Int2Type<true>      single_shfl)            ///< [in] Marker type indicating whether only one SHFL instruction is required
-    {
-        unsigned int output = reinterpret_cast<unsigned int &>(input);
-
-        // Iterate reduction steps
-        #pragma unroll
-        for (int STEP = 0; STEP < STEPS; STEP++)
-        {
-            const int OFFSET = 1 << STEP;
-
-            if (FULL_WARPS)
-            {
-                // Use predicate set from SHFL to guard against invalid peers
-                asm(
-                    "{"
-                    "  .reg .u32 r0;"
-                    "  .reg .pred p;"
-                    "  shfl.down.b32 r0|p, %1, %2, %3;"
-                    "  @p add.u32 r0, r0, %4;"
-                    "  mov.u32 %0, r0;"
-                    "}"
-                    : "=r"(output) : "r"(output), "r"(OFFSET), "r"(SHFL_C), "r"(output));
-            }
-            else
-            {
-                // Set range predicate to guard against invalid peers
-                asm(
-                    "{"
-                    "  .reg .u32 r0;"
-                    "  .reg .pred p;"
-                    "  shfl.down.b32 r0, %1, %2, %3;"
-                    "  setp.lt.u32 p, %5, %6;"
-                    "  mov.u32 %0, %1;"
-                    "  @p add.u32 %0, %1, r0;"
-                    "}"
-                    : "=r"(output) : "r"(output), "r"(OFFSET), "r"(SHFL_C), "r"(output), "r"((lane_id + OFFSET) * FOLDED_ITEMS_PER_LANE), "r"(folded_items_per_warp));
-            }
-        }
-
-        return output;
-    }
-
-
-    /// Summation (multi-SHFL)
-    template <
-        bool                FULL_WARPS,             ///< Whether all lanes in each warp are contributing a valid fold of items
-        int                 FOLDED_ITEMS_PER_LANE>  ///< Number of items folded into each lane
-    __device__ __forceinline__ T Sum(
-        T                   input,              ///< [in] Calling thread's input
-        int                 folded_items_per_warp,        ///< [in] Total number of valid items folded into each logical warp
-        Int2Type<false>     single_shfl)        ///< [in] Marker type indicating whether only one SHFL instruction is required
-    {
-        // Delegate to generic reduce
-        return Reduce<FULL_WARPS, FOLDED_ITEMS_PER_LANE>(input, folded_items_per_warp, cub::Sum());
-    }
-
-
-    /// Summation (float)
-    template <
-        bool                FULL_WARPS,             ///< Whether all lanes in each warp are contributing a valid fold of items
-        int                 FOLDED_ITEMS_PER_LANE>  ///< Number of items folded into each lane
-    __device__ __forceinline__ float Sum(
-        float               input,              ///< [in] Calling thread's input
-        int                 folded_items_per_warp)        ///< [in] Total number of valid items folded into each logical warp
-    {
-        T output = input;
-
-        // Iterate reduction steps
-        #pragma unroll
-        for (int STEP = 0; STEP < STEPS; STEP++)
-        {
-            const int OFFSET = 1 << STEP;
-
-            if (FULL_WARPS)
-            {
-                // Use predicate set from SHFL to guard against invalid peers
-                asm(
-                    "{"
-                    "  .reg .f32 r0;"
-                    "  .reg .pred p;"
-                    "  shfl.down.b32 r0|p, %1, %2, %3;"
-                    "  @p add.f32 r0, r0, %4;"
-                    "  mov.f32 %0, r0;"
-                    "}"
-                    : "=f"(output) : "f"(output), "r"(OFFSET), "r"(SHFL_C), "f"(output));
-            }
-            else
-            {
-                // Set range predicate to guard against invalid peers
-                asm(
-                    "{"
-                    "  .reg .f32 r0;"
-                    "  .reg .pred p;"
-                    "  shfl.down.b32 r0, %1, %2, %3;"
-                    "  setp.lt.u32 p, %5, %6;"
-                    "  mov.f32 %0, %1;"
-                    "  @p add.f32 %0, %0, r0;"
-                    "}"
-                    : "=f"(output) : "f"(output), "r"(OFFSET), "r"(SHFL_C), "f"(output), "r"((lane_id + OFFSET) * FOLDED_ITEMS_PER_LANE), "r"(folded_items_per_warp));
-            }
-        }
-
-        return output;
-    }
-
-    /// Summation (generic)
-    template <
-        bool                FULL_WARPS,             ///< Whether all lanes in each warp are contributing a valid fold of items
-        int                 FOLDED_ITEMS_PER_LANE,  ///< Number of items folded into each lane
-        typename            _T>
-    __device__ __forceinline__ _T Sum(
-        _T                  input,                  ///< [in] Calling thread's input
-        int                 folded_items_per_warp)  ///< [in] Total number of valid items folded into each logical warp
-    {
-        // Whether sharing can be done with a single SHFL instruction (vs multiple SFHL instructions)
-        Int2Type<(Traits<_T>::PRIMITIVE) && (sizeof(_T) <= sizeof(unsigned int))> single_shfl;
-
-        return Sum<FULL_WARPS, FOLDED_ITEMS_PER_LANE>(input, folded_items_per_warp, single_shfl);
-    }
-
-
-    /// Reduction
-    template <
-        bool            FULL_WARPS,             ///< Whether all lanes in each warp are contributing a valid fold of items
-        int             FOLDED_ITEMS_PER_LANE,  ///< Number of items folded into each lane
-        typename        ReductionOp>
-    __device__ __forceinline__ T Reduce(
-        T               input,                  ///< [in] Calling thread's input
-        int             folded_items_per_warp,  ///< [in] Total number of valid items folded into each logical warp
-        ReductionOp     reduction_op)           ///< [in] Binary reduction operator
-    {
-        typedef typename WordAlignment<T>::ShuffleWord ShuffleWord;
-
-        const int       WORDS           = (sizeof(T) + sizeof(ShuffleWord) - 1) / sizeof(ShuffleWord);
-        T               output          = input;
-        T               temp;
-        ShuffleWord     *temp_alias     = reinterpret_cast<ShuffleWord *>(&temp);
-        ShuffleWord     *output_alias   = reinterpret_cast<ShuffleWord *>(&output);
-
-        // Iterate scan steps
-        #pragma unroll
-        for (int STEP = 0; STEP < STEPS; STEP++)
-        {
-            // Grab addend from peer
-            const int OFFSET = 1 << STEP;
-
-            #pragma unroll
-            for (int WORD = 0; WORD < WORDS; ++WORD)
-            {
-                unsigned int shuffle_word = output_alias[WORD];
-                asm(
-                    "  shfl.down.b32 %0, %1, %2, %3;"
-                    : "=r"(shuffle_word) : "r"(shuffle_word), "r"(OFFSET), "r"(SHFL_C));
-                temp_alias[WORD] = (ShuffleWord) shuffle_word;
-            }
-
-            // Perform reduction op if from a valid peer
-            if (FULL_WARPS)
-            {
-                if (lane_id < LOGICAL_WARP_THREADS - OFFSET)
-                    output = reduction_op(output, temp);
-            }
-            else
-            {
-                if (((lane_id + OFFSET) * FOLDED_ITEMS_PER_LANE) < folded_items_per_warp)
-                    output = reduction_op(output, temp);
-            }
-        }
-
-        return output;
-    }
-
-
-    /// Segmented reduction
-    template <
-        bool            HEAD_SEGMENTED,     ///< Whether flags indicate a segment-head or a segment-tail
-        typename        Flag,
-        typename        ReductionOp>
-    __device__ __forceinline__ T SegmentedReduce(
-        T               input,              ///< [in] Calling thread's input
-        Flag            flag,               ///< [in] Whether or not the current lane is a segment head/tail
-        ReductionOp     reduction_op)       ///< [in] Binary reduction operator
-    {
-        typedef typename WordAlignment<T>::ShuffleWord ShuffleWord;
-
-        T output = input;
-
-        const int       WORDS           = (sizeof(T) + sizeof(ShuffleWord) - 1) / sizeof(ShuffleWord);
-        T               temp;
-        ShuffleWord     *temp_alias     = reinterpret_cast<ShuffleWord *>(&temp);
-        ShuffleWord     *output_alias   = reinterpret_cast<ShuffleWord *>(&output);
-
-        // Get the start flags for each thread in the warp.
-        int warp_flags = __ballot(flag);
-
-        if (!HEAD_SEGMENTED)
-            warp_flags <<= 1;
-
-        // Keep bits above the current thread.
-        warp_flags &= LaneMaskGt();
-
-        // Accommodate packing of multiple logical warps in a single physical warp
-        if ((LOGICAL_WARPS > 1) && (LOGICAL_WARP_THREADS < 32))
-            warp_flags >>= (warp_id * LOGICAL_WARP_THREADS);
-
-        // Find next flag
-        int next_flag = __clz(__brev(warp_flags));
-
-        // Clip the next segment at the warp boundary if necessary
-        if (LOGICAL_WARP_THREADS != 32)
-            next_flag = CUB_MIN(next_flag, LOGICAL_WARP_THREADS);
-
-        // Iterate scan steps
-        #pragma unroll
-        for (int STEP = 0; STEP < STEPS; STEP++)
-        {
-            const int OFFSET = 1 << STEP;
-
-            // Grab addend from peer
-            #pragma unroll
-            for (int WORD = 0; WORD < WORDS; ++WORD)
-            {
-                unsigned int shuffle_word = output_alias[WORD];
-
-                asm(
-                    "  shfl.down.b32 %0, %1, %2, %3;"
-                    : "=r"(shuffle_word) : "r"(shuffle_word), "r"(OFFSET), "r"(SHFL_C));
-                temp_alias[WORD] = (ShuffleWord) shuffle_word;
-
-            }
-
-            // Perform reduction op if valid
-            if (OFFSET < next_flag - lane_id)
-                output = reduction_op(output, temp);
-        }
-
-        return output;
-    }
-};
-
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/warp/specializations/warp_reduce_smem.cuh b/lib/kokkos/TPL/cub/warp/specializations/warp_reduce_smem.cuh
deleted file mode 100644
index a32d5fdd74..0000000000
--- a/lib/kokkos/TPL/cub/warp/specializations/warp_reduce_smem.cuh
+++ /dev/null
@@ -1,291 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * cub::WarpReduceSmem provides smem-based variants of parallel reduction across CUDA warps.
- */
-
-#pragma once
-
-#include "../../thread/thread_operators.cuh"
-#include "../../thread/thread_load.cuh"
-#include "../../thread/thread_store.cuh"
-#include "../../util_type.cuh"
-#include "../../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-/**
- * \brief WarpReduceSmem provides smem-based variants of parallel reduction across CUDA warps.
- */
-template <
-    typename    T,                      ///< Data type being reduced
-    int         LOGICAL_WARPS,          ///< Number of logical warps entrant
-    int         LOGICAL_WARP_THREADS>   ///< Number of threads per logical warp
-struct WarpReduceSmem
-{
-    /******************************************************************************
-     * Constants and typedefs
-     ******************************************************************************/
-
-    enum
-    {
-        /// Whether the logical warp size is a power-of-two
-        POW_OF_TWO = ((LOGICAL_WARP_THREADS & (LOGICAL_WARP_THREADS - 1)) == 0),
-
-        /// The number of warp scan steps
-        STEPS = Log2<LOGICAL_WARP_THREADS>::VALUE,
-
-        /// The number of threads in half a warp
-        HALF_WARP_THREADS = 1 << (STEPS - 1),
-
-        /// The number of shared memory elements per warp
-        WARP_SMEM_ELEMENTS =  LOGICAL_WARP_THREADS + HALF_WARP_THREADS,
-    };
-
-    /// Shared memory flag type
-    typedef unsigned char SmemFlag;
-
-    /// Shared memory storage layout type (1.5 warps-worth of elements for each warp)
-    typedef T _TempStorage[LOGICAL_WARPS][WARP_SMEM_ELEMENTS];
-
-    // Alias wrapper allowing storage to be unioned
-    struct TempStorage : Uninitialized<_TempStorage> {};
-
-
-    /******************************************************************************
-     * Thread fields
-     ******************************************************************************/
-
-    _TempStorage     &temp_storage;
-    int             warp_id;
-    int             lane_id;
-
-
-    /******************************************************************************
-     * Construction
-     ******************************************************************************/
-
-    /// Constructor
-    __device__ __forceinline__ WarpReduceSmem(
-        TempStorage     &temp_storage,
-        int             warp_id,
-        int             lane_id)
-    :
-        temp_storage(temp_storage.Alias()),
-        warp_id(warp_id),
-        lane_id(lane_id)
-    {}
-
-
-    /******************************************************************************
-     * Operation
-     ******************************************************************************/
-
-    /**
-     * Reduction
-     */
-    template <
-        bool                FULL_WARPS,             ///< Whether all lanes in each warp are contributing a valid fold of items
-        int                 FOLDED_ITEMS_PER_LANE,  ///< Number of items folded into each lane
-        typename            ReductionOp>
-    __device__ __forceinline__ T Reduce(
-        T                   input,                  ///< [in] Calling thread's input
-        int                 folded_items_per_warp,  ///< [in] Total number of valid items folded into each logical warp
-        ReductionOp         reduction_op)           ///< [in] Reduction operator
-    {
-        for (int STEP = 0; STEP < STEPS; STEP++)
-        {
-            const int OFFSET = 1 << STEP;
-
-            // Share input through buffer
-            ThreadStore<STORE_VOLATILE>(&temp_storage[warp_id][lane_id], input);
-
-            // Update input if peer_addend is in range
-            if ((FULL_WARPS && POW_OF_TWO) || ((lane_id + OFFSET) * FOLDED_ITEMS_PER_LANE < folded_items_per_warp))
-            {
-                T peer_addend = ThreadLoad<LOAD_VOLATILE>(&temp_storage[warp_id][lane_id + OFFSET]);
-                input = reduction_op(input, peer_addend);
-            }
-        }
-
-        return input;
-    }
-
-
-    /**
-     * Segmented reduction
-     */
-    template <
-        bool            HEAD_SEGMENTED,     ///< Whether flags indicate a segment-head or a segment-tail
-        typename        Flag,
-        typename        ReductionOp>
-    __device__ __forceinline__ T SegmentedReduce(
-        T               input,              ///< [in] Calling thread's input
-        Flag            flag,               ///< [in] Whether or not the current lane is a segment head/tail
-        ReductionOp     reduction_op)       ///< [in] Reduction operator
-    {
-    #if CUB_PTX_ARCH >= 200
-
-        // Ballot-based segmented reduce
-
-        // Get the start flags for each thread in the warp.
-        int warp_flags = __ballot(flag);
-
-        if (!HEAD_SEGMENTED)
-            warp_flags <<= 1;
-
-        // Keep bits above the current thread.
-        warp_flags &= LaneMaskGt();
-
-        // Accommodate packing of multiple logical warps in a single physical warp
-        if ((LOGICAL_WARPS > 1) && (LOGICAL_WARP_THREADS < 32))
-            warp_flags >>= (warp_id * LOGICAL_WARP_THREADS);
-
-        // Find next flag
-        int next_flag = __clz(__brev(warp_flags));
-
-        // Clip the next segment at the warp boundary if necessary
-        if (LOGICAL_WARP_THREADS != 32)
-            next_flag = CUB_MIN(next_flag, LOGICAL_WARP_THREADS);
-
-        for (int STEP = 0; STEP < STEPS; STEP++)
-        {
-            const int OFFSET = 1 << STEP;
-
-            // Share input into buffer
-            ThreadStore<STORE_VOLATILE>(&temp_storage[warp_id][lane_id], input);
-
-            // Update input if peer_addend is in range
-            if (OFFSET < next_flag - lane_id)
-            {
-                T peer_addend = ThreadLoad<LOAD_VOLATILE>(&temp_storage[warp_id][lane_id + OFFSET]);
-                input = reduction_op(input, peer_addend);
-            }
-        }
-
-        return input;
-
-    #else
-
-        // Smem-based segmented reduce
-
-        enum
-        {
-            UNSET   = 0x0,  // Is initially unset
-            SET     = 0x1,  // Is initially set
-            SEEN    = 0x2,  // Has seen another head flag from a successor peer
-        };
-
-        // Alias flags onto shared data storage
-        volatile SmemFlag *flag_storage = reinterpret_cast<SmemFlag*>(temp_storage[warp_id]);
-
-        SmemFlag flag_status = (flag) ? SET : UNSET;
-
-        for (int STEP = 0; STEP < STEPS; STEP++)
-        {
-            const int OFFSET = 1 << STEP;
-
-            // Share input through buffer
-            ThreadStore<STORE_VOLATILE>(&temp_storage[warp_id][lane_id], input);
-
-            // Get peer from buffer
-            T peer_addend = ThreadLoad<LOAD_VOLATILE>(&temp_storage[warp_id][lane_id + OFFSET]);
-
-            // Share flag through buffer
-            flag_storage[lane_id] = flag_status;
-
-            // Get peer flag from buffer
-            SmemFlag peer_flag_status = flag_storage[lane_id + OFFSET];
-
-            // Update input if peer was in range
-            if (lane_id < LOGICAL_WARP_THREADS - OFFSET)
-            {
-                if (HEAD_SEGMENTED)
-                {
-                    // Head-segmented
-                    if ((flag_status & SEEN) == 0)
-                    {
-                        // Has not seen a more distant head flag
-                        if (peer_flag_status & SET)
-                        {
-                            // Has now seen a head flag
-                            flag_status |= SEEN;
-                        }
-                        else
-                        {
-                            // Peer is not a head flag: grab its count
-                            input = reduction_op(input, peer_addend);
-                        }
-
-                        // Update seen status to include that of peer
-                        flag_status |= (peer_flag_status & SEEN);
-                    }
-                }
-                else
-                {
-                    // Tail-segmented.  Simply propagate flag status
-                    if (!flag_status)
-                    {
-                        input = reduction_op(input, peer_addend);
-                        flag_status |= peer_flag_status;
-                    }
-
-                }
-            }
-        }
-
-        return input;
-
-    #endif
-    }
-
-
-    /**
-     * Summation
-     */
-    template <
-        bool            FULL_WARPS,             ///< Whether all lanes in each warp are contributing a valid fold of items
-        int             FOLDED_ITEMS_PER_LANE>  ///< Number of items folded into each lane
-    __device__ __forceinline__ T Sum(
-        T               input,                  ///< [in] Calling thread's input
-        int             folded_items_per_warp)  ///< [in] Total number of valid items folded into each logical warp
-    {
-        return Reduce<FULL_WARPS, FOLDED_ITEMS_PER_LANE>(input, folded_items_per_warp, cub::Sum());
-    }
-
-};
-
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/warp/specializations/warp_scan_shfl.cuh b/lib/kokkos/TPL/cub/warp/specializations/warp_scan_shfl.cuh
deleted file mode 100644
index 5585396cec..0000000000
--- a/lib/kokkos/TPL/cub/warp/specializations/warp_scan_shfl.cuh
+++ /dev/null
@@ -1,371 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * cub::WarpScanShfl provides SHFL-based variants of parallel prefix scan across CUDA warps.
- */
-
-#pragma once
-
-#include "../../thread/thread_operators.cuh"
-#include "../../util_type.cuh"
-#include "../../util_ptx.cuh"
-#include "../../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-/**
- * \brief WarpScanShfl provides SHFL-based variants of parallel prefix scan across CUDA warps.
- */
-template <
-    typename    T,                      ///< Data type being scanned
-    int         LOGICAL_WARPS,          ///< Number of logical warps entrant
-    int         LOGICAL_WARP_THREADS>   ///< Number of threads per logical warp
-struct WarpScanShfl
-{
-
-    /******************************************************************************
-     * Constants and typedefs
-     ******************************************************************************/
-
-    enum
-    {
-        /// The number of warp scan steps
-        STEPS = Log2<LOGICAL_WARP_THREADS>::VALUE,
-
-        // The 5-bit SHFL mask for logically splitting warps into sub-segments starts 8-bits up
-        SHFL_C = ((-1 << STEPS) & 31) << 8,
-    };
-
-    /// Shared memory storage layout type
-    typedef NullType TempStorage;
-
-
-    /******************************************************************************
-     * Thread fields
-     ******************************************************************************/
-
-    int             warp_id;
-    int             lane_id;
-
-    /******************************************************************************
-     * Construction
-     ******************************************************************************/
-
-    /// Constructor
-    __device__ __forceinline__ WarpScanShfl(
-        TempStorage &temp_storage,
-        int warp_id,
-        int lane_id)
-    :
-        warp_id(warp_id),
-        lane_id(lane_id)
-    {}
-
-
-    /******************************************************************************
-     * Operation
-     ******************************************************************************/
-
-    /// Broadcast
-    __device__ __forceinline__ T Broadcast(
-        T               input,              ///< [in] The value to broadcast
-        int             src_lane)           ///< [in] Which warp lane is to do the broadcasting
-    {
-        typedef typename WordAlignment<T>::ShuffleWord ShuffleWord;
-
-        const int       WORDS           = (sizeof(T) + sizeof(ShuffleWord) - 1) / sizeof(ShuffleWord);
-        T               output;
-        ShuffleWord     *output_alias   = reinterpret_cast<ShuffleWord *>(&output);
-        ShuffleWord     *input_alias    = reinterpret_cast<ShuffleWord *>(&input);
-
-        #pragma unroll
-        for (int WORD = 0; WORD < WORDS; ++WORD)
-        {
-            unsigned int shuffle_word = input_alias[WORD];
-            asm("shfl.idx.b32 %0, %1, %2, %3;"
-                : "=r"(shuffle_word) : "r"(shuffle_word), "r"(src_lane), "r"(LOGICAL_WARP_THREADS - 1));
-            output_alias[WORD] = (ShuffleWord) shuffle_word;
-        }
-
-        return output;
-    }
-
-
-    //---------------------------------------------------------------------
-    // Inclusive operations
-    //---------------------------------------------------------------------
-
-    /// Inclusive prefix sum with aggregate (single-SHFL)
-    __device__ __forceinline__ void InclusiveSum(
-        T               input,              ///< [in] Calling thread's input item.
-        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
-        T               &warp_aggregate,    ///< [out] Warp-wide aggregate reduction of input items.
-        Int2Type<true>  single_shfl)
-    {
-        unsigned int temp = reinterpret_cast<unsigned int &>(input);
-
-        // Iterate scan steps
-        #pragma unroll
-        for (int STEP = 0; STEP < STEPS; STEP++)
-        {
-            // Use predicate set from SHFL to guard against invalid peers
-            asm(
-                "{"
-                "  .reg .u32 r0;"
-                "  .reg .pred p;"
-                "  shfl.up.b32 r0|p, %1, %2, %3;"
-                "  @p add.u32 r0, r0, %4;"
-                "  mov.u32 %0, r0;"
-                "}"
-                : "=r"(temp) : "r"(temp), "r"(1 << STEP), "r"(SHFL_C), "r"(temp));
-        }
-
-        output = temp;
-
-        // Grab aggregate from last warp lane
-        warp_aggregate = Broadcast(output, LOGICAL_WARP_THREADS - 1);
-    }
-
-
-    /// Inclusive prefix sum with aggregate (multi-SHFL)
-    __device__ __forceinline__ void InclusiveSum(
-        T               input,              ///< [in] Calling thread's input item.
-        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
-        T               &warp_aggregate,    ///< [out] Warp-wide aggregate reduction of input items.
-        Int2Type<false> single_shfl)        ///< [in] Marker type indicating whether only one SHFL instruction is required
-    {
-        // Delegate to generic scan
-        InclusiveScan(input, output, Sum(), warp_aggregate);
-    }
-
-
-    /// Inclusive prefix sum with aggregate (specialized for float)
-    __device__ __forceinline__ void InclusiveSum(
-        float           input,              ///< [in] Calling thread's input item.
-        float           &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
-        float           &warp_aggregate)    ///< [out] Warp-wide aggregate reduction of input items.
-    {
-        output = input;
-
-        // Iterate scan steps
-        #pragma unroll
-        for (int STEP = 0; STEP < STEPS; STEP++)
-        {
-            // Use predicate set from SHFL to guard against invalid peers
-            asm(
-                "{"
-                "  .reg .f32 r0;"
-                "  .reg .pred p;"
-                "  shfl.up.b32 r0|p, %1, %2, %3;"
-                "  @p add.f32 r0, r0, %4;"
-                "  mov.f32 %0, r0;"
-                "}"
-                : "=f"(output) : "f"(output), "r"(1 << STEP), "r"(SHFL_C), "f"(output));
-        }
-
-        // Grab aggregate from last warp lane
-        warp_aggregate = Broadcast(output, LOGICAL_WARP_THREADS - 1);
-    }
-
-
-    /// Inclusive prefix sum with aggregate (specialized for unsigned long long)
-    __device__ __forceinline__ void InclusiveSum(
-        unsigned long long  input,              ///< [in] Calling thread's input item.
-        unsigned long long  &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
-        unsigned long long  &warp_aggregate)    ///< [out] Warp-wide aggregate reduction of input items.
-    {
-        output = input;
-
-        // Iterate scan steps
-        #pragma unroll
-        for (int STEP = 0; STEP < STEPS; STEP++)
-        {
-            // Use predicate set from SHFL to guard against invalid peers
-            asm(
-                "{"
-                "  .reg .u32 r0;"
-                "  .reg .u32 r1;"
-                "  .reg .u32 lo;"
-                "  .reg .u32 hi;"
-                "  .reg .pred p;"
-                "  mov.b64 {lo, hi}, %1;"
-                "  shfl.up.b32 r0|p, lo, %2, %3;"
-                "  shfl.up.b32 r1|p, hi, %2, %3;"
-                "  @p add.cc.u32 r0, r0, lo;"
-                "  @p addc.u32 r1, r1, hi;"
-                "  mov.b64 %0, {r0, r1};"
-                "}"
-                : "=l"(output) : "l"(output), "r"(1 << STEP), "r"(SHFL_C));
-        }
-
-        // Grab aggregate from last warp lane
-        warp_aggregate = Broadcast(output, LOGICAL_WARP_THREADS - 1);
-    }
-
-
-    /// Inclusive prefix sum with aggregate (generic)
-    template <typename _T>
-    __device__ __forceinline__ void InclusiveSum(
-        _T               input,             ///< [in] Calling thread's input item.
-        _T               &output,           ///< [out] Calling thread's output item.  May be aliased with \p input.
-        _T               &warp_aggregate)   ///< [out] Warp-wide aggregate reduction of input items.
-    {
-        // Whether sharing can be done with a single SHFL instruction (vs multiple SFHL instructions)
-        Int2Type<(Traits<_T>::PRIMITIVE) && (sizeof(_T) <= sizeof(unsigned int))> single_shfl;
-
-        InclusiveSum(input, output, warp_aggregate, single_shfl);
-    }
-
-
-    /// Inclusive prefix sum
-    __device__ __forceinline__ void InclusiveSum(
-        T               input,              ///< [in] Calling thread's input item.
-        T               &output)            ///< [out] Calling thread's output item.  May be aliased with \p input.
-    {
-        T warp_aggregate;
-        InclusiveSum(input, output, warp_aggregate);
-    }
-
-
-    /// Inclusive scan with aggregate
-    template <typename ScanOp>
-    __device__ __forceinline__ void InclusiveScan(
-        T               input,              ///< [in] Calling thread's input item.
-        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
-        ScanOp          scan_op,            ///< [in] Binary scan operator
-        T               &warp_aggregate)    ///< [out] Warp-wide aggregate reduction of input items.
-    {
-        output = input;
-
-        // Iterate scan steps
-        #pragma unroll
-        for (int STEP = 0; STEP < STEPS; STEP++)
-        {
-            // Grab addend from peer
-            const int OFFSET = 1 << STEP;
-            T temp = ShuffleUp(output, OFFSET);
-
-            // Perform scan op if from a valid peer
-            if (lane_id >= OFFSET)
-                output = scan_op(temp, output);
-        }
-
-        // Grab aggregate from last warp lane
-        warp_aggregate = Broadcast(output, LOGICAL_WARP_THREADS - 1);
-    }
-
-
-    /// Inclusive scan
-    template <typename ScanOp>
-    __device__ __forceinline__ void InclusiveScan(
-        T               input,              ///< [in] Calling thread's input item.
-        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
-        ScanOp          scan_op)            ///< [in] Binary scan operator
-    {
-        T warp_aggregate;
-        InclusiveScan(input, output, scan_op, warp_aggregate);
-    }
-
-
-    //---------------------------------------------------------------------
-    // Exclusive operations
-    //---------------------------------------------------------------------
-
-    /// Exclusive scan with aggregate
-    template <typename ScanOp>
-    __device__ __forceinline__ void ExclusiveScan(
-        T               input,              ///< [in] Calling thread's input item.
-        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
-        T               identity,           ///< [in] Identity value
-        ScanOp          scan_op,            ///< [in] Binary scan operator
-        T               &warp_aggregate)    ///< [out] Warp-wide aggregate reduction of input items.
-    {
-        // Compute inclusive scan
-        T inclusive;
-        InclusiveScan(input, inclusive, scan_op, warp_aggregate);
-
-        // Grab result from predecessor
-        T exclusive = ShuffleUp(inclusive, 1);
-
-        output = (lane_id == 0) ?
-            identity :
-            exclusive;
-    }
-
-
-    /// Exclusive scan
-    template <typename ScanOp>
-    __device__ __forceinline__ void ExclusiveScan(
-        T               input,              ///< [in] Calling thread's input item.
-        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
-        T               identity,           ///< [in] Identity value
-        ScanOp          scan_op)            ///< [in] Binary scan operator
-    {
-        T warp_aggregate;
-        ExclusiveScan(input, output, identity, scan_op, warp_aggregate);
-    }
-
-
-    /// Exclusive scan with aggregate, without identity
-    template <typename ScanOp>
-    __device__ __forceinline__ void ExclusiveScan(
-        T               input,              ///< [in] Calling thread's input item.
-        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
-        ScanOp          scan_op,            ///< [in] Binary scan operator
-        T               &warp_aggregate)    ///< [out] Warp-wide aggregate reduction of input items.
-    {
-        // Compute inclusive scan
-        T inclusive;
-        InclusiveScan(input, inclusive, scan_op, warp_aggregate);
-
-        // Grab result from predecessor
-        output = ShuffleUp(inclusive, 1);
-    }
-
-
-    /// Exclusive scan without identity
-    template <typename ScanOp>
-    __device__ __forceinline__ void ExclusiveScan(
-        T               input,              ///< [in] Calling thread's input item.
-        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
-        ScanOp          scan_op)            ///< [in] Binary scan operator
-    {
-        T warp_aggregate;
-        ExclusiveScan(input, output, scan_op, warp_aggregate);
-    }
-};
-
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/warp/specializations/warp_scan_smem.cuh b/lib/kokkos/TPL/cub/warp/specializations/warp_scan_smem.cuh
deleted file mode 100644
index 513b35ceff..0000000000
--- a/lib/kokkos/TPL/cub/warp/specializations/warp_scan_smem.cuh
+++ /dev/null
@@ -1,327 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * cub::WarpScanSmem provides smem-based variants of parallel prefix scan across CUDA warps.
- */
-
-#pragma once
-
-#include "../../thread/thread_operators.cuh"
-#include "../../thread/thread_load.cuh"
-#include "../../thread/thread_store.cuh"
-#include "../../util_type.cuh"
-#include "../../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-/**
- * \brief WarpScanSmem provides smem-based variants of parallel prefix scan across CUDA warps.
- */
-template <
-    typename    T,                      ///< Data type being scanned
-    int         LOGICAL_WARPS,          ///< Number of logical warps entrant
-    int         LOGICAL_WARP_THREADS>   ///< Number of threads per logical warp
-struct WarpScanSmem
-{
-    /******************************************************************************
-     * Constants and typedefs
-     ******************************************************************************/
-
-    enum
-    {
-        /// The number of warp scan steps
-        STEPS = Log2<LOGICAL_WARP_THREADS>::VALUE,
-
-        /// The number of threads in half a warp
-        HALF_WARP_THREADS = 1 << (STEPS - 1),
-
-        /// The number of shared memory elements per warp
-        WARP_SMEM_ELEMENTS =  LOGICAL_WARP_THREADS + HALF_WARP_THREADS,
-    };
-
-
-    /// Shared memory storage layout type (1.5 warps-worth of elements for each warp)
-    typedef T _TempStorage[LOGICAL_WARPS][WARP_SMEM_ELEMENTS];
-
-    // Alias wrapper allowing storage to be unioned
-    struct TempStorage : Uninitialized<_TempStorage> {};
-
-
-    /******************************************************************************
-     * Thread fields
-     ******************************************************************************/
-
-    _TempStorage     &temp_storage;
-    unsigned int    warp_id;
-    unsigned int    lane_id;
-
-
-    /******************************************************************************
-     * Construction
-     ******************************************************************************/
-
-    /// Constructor
-    __device__ __forceinline__ WarpScanSmem(
-        TempStorage     &temp_storage,
-        int             warp_id,
-        int             lane_id)
-    :
-        temp_storage(temp_storage.Alias()),
-        warp_id(warp_id),
-        lane_id(lane_id)
-    {}
-
-
-    /******************************************************************************
-     * Operation
-     ******************************************************************************/
-
-    /// Initialize identity padding (specialized for operations that have identity)
-    __device__ __forceinline__ void InitIdentity(Int2Type<true> has_identity)
-    {
-        T identity = T();
-        ThreadStore<STORE_VOLATILE>(&temp_storage[warp_id][lane_id], identity);
-    }
-
-
-    /// Initialize identity padding (specialized for operations without identity)
-    __device__ __forceinline__ void InitIdentity(Int2Type<false> has_identity)
-    {}
-
-
-    /// Basic inclusive scan iteration(template unrolled, base-case specialization)
-    template <
-        bool HAS_IDENTITY,
-        typename ScanOp>
-    __device__ __forceinline__ void ScanStep(
-        T               &partial,
-        ScanOp          scan_op,
-        Int2Type<STEPS>  step)
-    {}
-
-
-    /// Basic inclusive scan iteration (template unrolled, inductive-case specialization)
-    template <
-        bool        HAS_IDENTITY,
-        int         STEP,
-        typename    ScanOp>
-    __device__ __forceinline__ void ScanStep(
-        T               &partial,
-        ScanOp          scan_op,
-        Int2Type<STEP>  step)
-    {
-        const int OFFSET = 1 << STEP;
-
-        // Share partial into buffer
-        ThreadStore<STORE_VOLATILE>(&temp_storage[warp_id][HALF_WARP_THREADS + lane_id], partial);
-
-        // Update partial if addend is in range
-        if (HAS_IDENTITY || (lane_id >= OFFSET))
-        {
-            T addend = ThreadLoad<LOAD_VOLATILE>(&temp_storage[warp_id][HALF_WARP_THREADS + lane_id - OFFSET]);
-            partial = scan_op(addend, partial);
-        }
-
-        ScanStep<HAS_IDENTITY>(partial, scan_op, Int2Type<STEP + 1>());
-    }
-
-
-    /// Broadcast
-    __device__ __forceinline__ T Broadcast(
-        T               input,              ///< [in] The value to broadcast
-        unsigned int    src_lane)           ///< [in] Which warp lane is to do the broadcasting
-    {
-        if (lane_id == src_lane)
-        {
-            ThreadStore<STORE_VOLATILE>(temp_storage[warp_id], input);
-        }
-
-        return ThreadLoad<LOAD_VOLATILE>(temp_storage[warp_id]);
-    }
-
-
-    /// Basic inclusive scan
-    template <
-        bool        HAS_IDENTITY,
-        bool        SHARE_FINAL,
-        typename    ScanOp>
-    __device__ __forceinline__ T BasicScan(
-        T               partial,            ///< Calling thread's input partial reduction
-        ScanOp          scan_op)            ///< Binary associative scan functor
-    {
-        // Iterate scan steps
-        ScanStep<HAS_IDENTITY>(partial, scan_op, Int2Type<0>());
-
-        if (SHARE_FINAL)
-        {
-            // Share partial into buffer
-            ThreadStore<STORE_VOLATILE>(&temp_storage[warp_id][HALF_WARP_THREADS + lane_id], partial);
-        }
-
-        return partial;
-    }
-
-
-    /// Inclusive prefix sum
-    __device__ __forceinline__ void InclusiveSum(
-        T               input,              ///< [in] Calling thread's input item.
-        T               &output)            ///< [out] Calling thread's output item.  May be aliased with \p input.
-    {
-        const bool HAS_IDENTITY = Traits<T>::PRIMITIVE;
-
-        // Initialize identity region
-        InitIdentity(Int2Type<HAS_IDENTITY>());
-
-        // Compute inclusive warp scan (has identity, don't share final)
-        output = BasicScan<HAS_IDENTITY, false>(input, Sum());
-    }
-
-
-    /// Inclusive prefix sum with aggregate
-    __device__ __forceinline__ void InclusiveSum(
-        T               input,              ///< [in] Calling thread's input item.
-        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
-        T               &warp_aggregate)    ///< [out] Warp-wide aggregate reduction of input items.
-    {
-        const bool HAS_IDENTITY = Traits<T>::PRIMITIVE;
-
-        // Initialize identity region
-        InitIdentity(Int2Type<HAS_IDENTITY>());
-
-        // Compute inclusive warp scan (has identity, share final)
-        output = BasicScan<HAS_IDENTITY, true>(input, Sum());
-
-        // Retrieve aggregate in <em>warp-lane</em><sub>0</sub>
-        warp_aggregate = ThreadLoad<LOAD_VOLATILE>(&temp_storage[warp_id][WARP_SMEM_ELEMENTS - 1]);
-    }
-
-
-    /// Inclusive scan
-    template <typename ScanOp>
-    __device__ __forceinline__ void InclusiveScan(
-        T               input,              ///< [in] Calling thread's input item.
-        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
-        ScanOp          scan_op)            ///< [in] Binary scan operator
-    {
-        // Compute inclusive warp scan (no identity, don't share final)
-        output = BasicScan<false, false>(input, scan_op);
-    }
-
-
-    /// Inclusive scan with aggregate
-    template <typename ScanOp>
-    __device__ __forceinline__ void InclusiveScan(
-        T               input,              ///< [in] Calling thread's input item.
-        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
-        ScanOp          scan_op,            ///< [in] Binary scan operator
-        T               &warp_aggregate)    ///< [out] Warp-wide aggregate reduction of input items.
-    {
-        // Compute inclusive warp scan (no identity, share final)
-        output = BasicScan<false, true>(input, scan_op);
-
-        // Retrieve aggregate
-        warp_aggregate = ThreadLoad<LOAD_VOLATILE>(&temp_storage[warp_id][WARP_SMEM_ELEMENTS - 1]);
-    }
-
-    /// Exclusive scan
-    template <typename ScanOp>
-    __device__ __forceinline__ void ExclusiveScan(
-        T               input,              ///< [in] Calling thread's input item.
-        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
-        T               identity,           ///< [in] Identity value
-        ScanOp          scan_op)            ///< [in] Binary scan operator
-    {
-        // Initialize identity region
-        ThreadStore<STORE_VOLATILE>(&temp_storage[warp_id][lane_id], identity);
-
-        // Compute inclusive warp scan (identity, share final)
-        T inclusive = BasicScan<true, true>(input, scan_op);
-
-        // Retrieve exclusive scan
-        output = ThreadLoad<LOAD_VOLATILE>(&temp_storage[warp_id][HALF_WARP_THREADS + lane_id - 1]);
-    }
-
-
-    /// Exclusive scan with aggregate
-    template <typename ScanOp>
-    __device__ __forceinline__ void ExclusiveScan(
-        T               input,              ///< [in] Calling thread's input item.
-        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
-        T               identity,           ///< [in] Identity value
-        ScanOp          scan_op,            ///< [in] Binary scan operator
-        T               &warp_aggregate)    ///< [out] Warp-wide aggregate reduction of input items.
-    {
-        // Exclusive warp scan (which does share final)
-        ExclusiveScan(input, output, identity, scan_op);
-
-        // Retrieve aggregate
-        warp_aggregate = ThreadLoad<LOAD_VOLATILE>(&temp_storage[warp_id][WARP_SMEM_ELEMENTS - 1]);
-    }
-
-
-    /// Exclusive scan without identity
-    template <typename ScanOp>
-    __device__ __forceinline__ void ExclusiveScan(
-        T               input,              ///< [in] Calling thread's input item.
-        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
-        ScanOp          scan_op)            ///< [in] Binary scan operator
-    {
-        // Compute inclusive warp scan (no identity, share final)
-        T inclusive = BasicScan<false, true>(input, scan_op);
-
-        // Retrieve exclusive scan
-        output = ThreadLoad<LOAD_VOLATILE>(&temp_storage[warp_id][HALF_WARP_THREADS + lane_id - 1]);
-    }
-
-
-    /// Exclusive scan with aggregate, without identity
-    template <typename ScanOp>
-    __device__ __forceinline__ void ExclusiveScan(
-        T               input,              ///< [in] Calling thread's input item.
-        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
-        ScanOp          scan_op,            ///< [in] Binary scan operator
-        T               &warp_aggregate)    ///< [out] Warp-wide aggregate reduction of input items.
-    {
-        // Exclusive warp scan (which does share final)
-        ExclusiveScan(input, output, scan_op);
-
-        // Retrieve aggregate
-        warp_aggregate = ThreadLoad<LOAD_VOLATILE>(&temp_storage[warp_id][WARP_SMEM_ELEMENTS - 1]);
-    }
-
-};
-
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/warp/warp_reduce.cuh b/lib/kokkos/TPL/cub/warp/warp_reduce.cuh
deleted file mode 100644
index 548369da14..0000000000
--- a/lib/kokkos/TPL/cub/warp/warp_reduce.cuh
+++ /dev/null
@@ -1,677 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * The cub::WarpReduce class provides [<em>collective</em>](index.html#sec0) methods for computing a parallel reduction of items partitioned across CUDA warp threads.
- */
-
-#pragma once
-
-#include "specializations/warp_reduce_shfl.cuh"
-#include "specializations/warp_reduce_smem.cuh"
-#include "../thread/thread_operators.cuh"
-#include "../util_arch.cuh"
-#include "../util_type.cuh"
-#include "../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-
-/**
- * \addtogroup WarpModule
- * @{
- */
-
-/**
- * \brief The WarpReduce class provides [<em>collective</em>](index.html#sec0) methods for computing a parallel reduction of items partitioned across CUDA warp threads. ![](warp_reduce_logo.png)
- *
- * \par Overview
- * A <a href="http://en.wikipedia.org/wiki/Reduce_(higher-order_function)"><em>reduction</em></a> (or <em>fold</em>)
- * uses a binary combining operator to compute a single aggregate from a list of input elements.
- *
- * \tparam T                        The reduction input/output element type
- * \tparam LOGICAL_WARPS            <b>[optional]</b> The number of entrant "logical" warps performing concurrent warp reductions.  Default is 1.
- * \tparam LOGICAL_WARP_THREADS     <b>[optional]</b> The number of threads per "logical" warp (may be less than the number of hardware warp threads).  Default is the warp size of the targeted CUDA compute-capability (e.g., 32 threads for SM20).
- *
- * \par Simple Examples
- * \warpcollective{WarpReduce}
- * \par
- * The code snippet below illustrates four concurrent warp sum reductions within a block of
- * 128 threads (one per each of the 32-thread warps).
- * \par
- * \code
- * #include <cub/cub.cuh>
- *
- * __global__ void ExampleKernel(...)
- * {
- *     // Specialize WarpReduce for 4 warps on type int
- *     typedef cub::WarpReduce<int, 4> WarpReduce;
- *
- *     // Allocate shared memory for WarpReduce
- *     __shared__ typename WarpReduce::TempStorage temp_storage;
- *
- *     // Obtain one input item per thread
- *     int thread_data = ...
- *
- *     // Return the warp-wide sums to each lane0 (threads 0, 32, 64, and 96)
- *     int aggregate = WarpReduce(temp_storage).Sum(thread_data);
- *
- * \endcode
- * \par
- * Suppose the set of input \p thread_data across the block of threads is <tt>0, 1, 2, 3, ..., 127</tt>.
- * The corresponding output \p aggregate in threads 0, 32, 64, and 96 will \p 496, \p 1520,
- * \p 2544, and \p 3568, respectively (and is undefined in other threads).
- *
- * \par
- * The code snippet below illustrates a single warp sum reduction within a block of
- * 128 threads.
- * \par
- * \code
- * #include <cub/cub.cuh>
- *
- * __global__ void ExampleKernel(...)
- * {
- *     // Specialize WarpReduce for one warp on type int
- *     typedef cub::WarpReduce<int, 1> WarpReduce;
- *
- *     // Allocate shared memory for WarpReduce
- *     __shared__ typename WarpReduce::TempStorage temp_storage;
- *     ...
- *
- *     // Only the first warp performs a reduction
- *     if (threadIdx.x < 32)
- *     {
- *         // Obtain one input item per thread
- *         int thread_data = ...
- *
- *         // Return the warp-wide sum to lane0
- *         int aggregate = WarpReduce(temp_storage).Sum(thread_data);
- *
- * \endcode
- * \par
- * Suppose the set of input \p thread_data across the warp of threads is <tt>0, 1, 2, 3, ..., 31</tt>.
- * The corresponding output \p aggregate in thread0 will be \p 496 (and is undefined in other threads).
- *
- * \par Usage and Performance Considerations
- * - Supports "logical" warps smaller than the physical warp size (e.g., logical warps of 8 threads)
- * - The number of entrant threads must be an multiple of \p LOGICAL_WARP_THREADS
- * - Warp reductions are concurrent if more than one logical warp is participating
- * - Uses special instructions when applicable (e.g., warp \p SHFL instructions)
- * - Uses synchronization-free communication between warp lanes when applicable
- * - Zero bank conflicts for most types
- * - Computation is slightly more efficient (i.e., having lower instruction overhead) for:
- *     - Summation (<b><em>vs.</em></b> generic reduction)
- *     - The architecture's warp size is a whole multiple of \p LOGICAL_WARP_THREADS
- *
- */
-template <
-    typename    T,
-    int         LOGICAL_WARPS           = 1,
-    int         LOGICAL_WARP_THREADS    = PtxArchProps::WARP_THREADS>
-class WarpReduce
-{
-private:
-
-    /******************************************************************************
-     * Constants and typedefs
-     ******************************************************************************/
-
-    enum
-    {
-        POW_OF_TWO = ((LOGICAL_WARP_THREADS & (LOGICAL_WARP_THREADS - 1)) == 0),
-    };
-
-public:
-
-    #ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
-
-    /// Internal specialization.  Use SHFL-based reduction if (architecture is >= SM30) and ((only one logical warp) or (LOGICAL_WARP_THREADS is a power-of-two))
-    typedef typename If<(CUB_PTX_ARCH >= 300) && ((LOGICAL_WARPS == 1) || POW_OF_TWO),
-        WarpReduceShfl<T, LOGICAL_WARPS, LOGICAL_WARP_THREADS>,
-        WarpReduceSmem<T, LOGICAL_WARPS, LOGICAL_WARP_THREADS> >::Type InternalWarpReduce;
-
-    #endif // DOXYGEN_SHOULD_SKIP_THIS
-
-
-private:
-
-    /// Shared memory storage layout type for WarpReduce
-    typedef typename InternalWarpReduce::TempStorage _TempStorage;
-
-
-    /******************************************************************************
-     * Thread fields
-     ******************************************************************************/
-
-    /// Shared storage reference
-    _TempStorage &temp_storage;
-
-    /// Warp ID
-    int warp_id;
-
-    /// Lane ID
-    int lane_id;
-
-
-    /******************************************************************************
-     * Utility methods
-     ******************************************************************************/
-
-    /// Internal storage allocator
-    __device__ __forceinline__ _TempStorage& PrivateStorage()
-    {
-        __shared__ TempStorage private_storage;
-        return private_storage;
-    }
-
-
-public:
-
-    /// \smemstorage{WarpReduce}
-    struct TempStorage : Uninitialized<_TempStorage> {};
-
-
-    /******************************************************************//**
-     * \name Collective constructors
-     *********************************************************************/
-    //@{
-
-
-    /**
-     * \brief Collective constructor for 1D thread blocks using a private static allocation of shared memory as temporary storage.  Logical warp and lane identifiers are constructed from <tt>threadIdx.x</tt>.
-     *
-     */
-    __device__ __forceinline__ WarpReduce()
-    :
-        temp_storage(PrivateStorage()),
-        warp_id((LOGICAL_WARPS == 1) ?
-            0 :
-            threadIdx.x / LOGICAL_WARP_THREADS),
-        lane_id(((LOGICAL_WARPS == 1) || (LOGICAL_WARP_THREADS == PtxArchProps::WARP_THREADS)) ?
-            LaneId() :
-            threadIdx.x % LOGICAL_WARP_THREADS)
-    {}
-
-
-    /**
-     * \brief Collective constructor for 1D thread blocks using the specified memory allocation as temporary storage.  Logical warp and lane identifiers are constructed from <tt>threadIdx.x</tt>.
-     */
-    __device__ __forceinline__ WarpReduce(
-        TempStorage &temp_storage)             ///< [in] Reference to memory allocation having layout type TempStorage
-    :
-        temp_storage(temp_storage.Alias()),
-        warp_id((LOGICAL_WARPS == 1) ?
-            0 :
-            threadIdx.x / LOGICAL_WARP_THREADS),
-        lane_id(((LOGICAL_WARPS == 1) || (LOGICAL_WARP_THREADS == PtxArchProps::WARP_THREADS)) ?
-            LaneId() :
-            threadIdx.x % LOGICAL_WARP_THREADS)
-    {}
-
-
-    /**
-     * \brief Collective constructor using a private static allocation of shared memory as temporary storage.  Threads are identified using the given warp and lane identifiers.
-     */
-    __device__ __forceinline__ WarpReduce(
-        int warp_id,                           ///< [in] A suitable warp membership identifier
-        int lane_id)                           ///< [in] A lane identifier within the warp
-    :
-        temp_storage(PrivateStorage()),
-        warp_id(warp_id),
-        lane_id(lane_id)
-    {}
-
-
-    /**
-     * \brief Collective constructor using the specified memory allocation as temporary storage.  Threads are identified using the given warp and lane identifiers.
-     */
-    __device__ __forceinline__ WarpReduce(
-        TempStorage &temp_storage,             ///< [in] Reference to memory allocation having layout type TempStorage
-        int warp_id,                           ///< [in] A suitable warp membership identifier
-        int lane_id)                           ///< [in] A lane identifier within the warp
-    :
-        temp_storage(temp_storage.Alias()),
-        warp_id(warp_id),
-        lane_id(lane_id)
-    {}
-
-
-
-    //@}  end member group
-    /******************************************************************//**
-     * \name Summation reductions
-     *********************************************************************/
-    //@{
-
-
-    /**
-     * \brief Computes a warp-wide sum in each active warp.  The output is valid in warp <em>lane</em><sub>0</sub>.
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates four concurrent warp sum reductions within a block of
-     * 128 threads (one per each of the 32-thread warps).
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize WarpReduce for 4 warps on type int
-     *     typedef cub::WarpReduce<int, 4> WarpReduce;
-     *
-     *     // Allocate shared memory for WarpReduce
-     *     __shared__ typename WarpReduce::TempStorage temp_storage;
-     *
-     *     // Obtain one input item per thread
-     *     int thread_data = ...
-     *
-     *     // Return the warp-wide sums to each lane0
-     *     int aggregate = WarpReduce(temp_storage).Sum(thread_data);
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_data across the block of threads is <tt>0, 1, 2, 3, ..., 127</tt>.
-     * The corresponding output \p aggregate in threads 0, 32, 64, and 96 will \p 496, \p 1520,
-     * \p 2544, and \p 3568, respectively (and is undefined in other threads).
-     *
-     */
-    __device__ __forceinline__ T Sum(
-        T                   input)              ///< [in] Calling thread's input
-    {
-        return InternalWarpReduce(temp_storage, warp_id, lane_id).Sum<true, 1>(input, LOGICAL_WARP_THREADS);
-    }
-
-    /**
-     * \brief Computes a partially-full warp-wide sum in each active warp.  The output is valid in warp <em>lane</em><sub>0</sub>.
-     *
-     * All threads in each logical warp must agree on the same value for \p valid_items.  Otherwise the result is undefined.
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates a sum reduction within a single, partially-full
-     * block of 32 threads (one warp).
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(int *d_data, int valid_items)
-     * {
-     *     // Specialize WarpReduce for a single warp on type int
-     *     typedef cub::WarpReduce<int, 1> WarpReduce;
-     *
-     *     // Allocate shared memory for WarpReduce
-     *     __shared__ typename WarpReduce::TempStorage temp_storage;
-     *
-     *     // Obtain one input item per thread if in range
-     *     int thread_data;
-     *     if (threadIdx.x < valid_items)
-     *         thread_data = d_data[threadIdx.x];
-     *
-     *     // Return the warp-wide sums to each lane0
-     *     int aggregate = WarpReduce(temp_storage).Sum(
-     *         thread_data, valid_items);
-     *
-     * \endcode
-     * \par
-     * Suppose the input \p d_data is <tt>0, 1, 2, 3, 4, ...</tt> and \p valid_items
-     * is \p 4.  The corresponding output \p aggregate in thread0 is \p 6 (and is
-     * undefined in other threads).
-     *
-     */
-    __device__ __forceinline__ T Sum(
-        T                   input,              ///< [in] Calling thread's input
-        int                 valid_items)        ///< [in] Total number of valid items in the calling thread's logical warp (may be less than \p LOGICAL_WARP_THREADS)
-    {
-        // Determine if we don't need bounds checking
-        if (valid_items >= LOGICAL_WARP_THREADS)
-        {
-            return InternalWarpReduce(temp_storage, warp_id, lane_id).Sum<true, 1>(input, valid_items);
-        }
-        else
-        {
-            return InternalWarpReduce(temp_storage, warp_id, lane_id).Sum<false, 1>(input, valid_items);
-        }
-    }
-
-
-    /**
-     * \brief Computes a segmented sum in each active warp where segments are defined by head-flags.  The sum of each segment is returned to the first lane in that segment (which always includes <em>lane</em><sub>0</sub>).
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates a head-segmented warp sum
-     * reduction within a block of 32 threads (one warp).
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize WarpReduce for a single warp on type int
-     *     typedef cub::WarpReduce<int, 1> WarpReduce;
-     *
-     *     // Allocate shared memory for WarpReduce
-     *     __shared__ typename WarpReduce::TempStorage temp_storage;
-     *
-     *     // Obtain one input item and flag per thread
-     *     int thread_data = ...
-     *     int head_flag = ...
-     *
-     *     // Return the warp-wide sums to each lane0
-     *     int aggregate = WarpReduce(temp_storage).HeadSegmentedSum(
-     *         thread_data, head_flag);
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_data and \p head_flag across the block of threads
-     * is <tt>0, 1, 2, 3, ..., 31</tt> and is <tt>1, 0, 0, 0, 1, 0, 0, 0, ..., 1, 0, 0, 0</tt>,
-     * respectively.  The corresponding output \p aggregate in threads 0, 4, 8, etc. will be
-     * \p 6, \p 22, \p 38, etc. (and is undefined in other threads).
-     *
-     * \tparam ReductionOp     <b>[inferred]</b> Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     *
-     */
-    template <
-        typename            Flag>
-    __device__ __forceinline__ T HeadSegmentedSum(
-        T                   input,              ///< [in] Calling thread's input
-        Flag                head_flag)          ///< [in] Head flag denoting whether or not \p input is the start of a new segment
-    {
-        return HeadSegmentedReduce(input, head_flag, cub::Sum());
-    }
-
-
-    /**
-     * \brief Computes a segmented sum in each active warp where segments are defined by tail-flags.  The sum of each segment is returned to the first lane in that segment (which always includes <em>lane</em><sub>0</sub>).
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates a tail-segmented warp sum
-     * reduction within a block of 32 threads (one warp).
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize WarpReduce for a single warp on type int
-     *     typedef cub::WarpReduce<int, 1> WarpReduce;
-     *
-     *     // Allocate shared memory for WarpReduce
-     *     __shared__ typename WarpReduce::TempStorage temp_storage;
-     *
-     *     // Obtain one input item and flag per thread
-     *     int thread_data = ...
-     *     int tail_flag = ...
-     *
-     *     // Return the warp-wide sums to each lane0
-     *     int aggregate = WarpReduce(temp_storage).TailSegmentedSum(
-     *         thread_data, tail_flag);
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_data and \p tail_flag across the block of threads
-     * is <tt>0, 1, 2, 3, ..., 31</tt> and is <tt>0, 0, 0, 1, 0, 0, 0, 1, ..., 0, 0, 0, 1</tt>,
-     * respectively.  The corresponding output \p aggregate in threads 0, 4, 8, etc. will be
-     * \p 6, \p 22, \p 38, etc. (and is undefined in other threads).
-     *
-     * \tparam ReductionOp     <b>[inferred]</b> Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     */
-    template <
-        typename            Flag>
-    __device__ __forceinline__ T TailSegmentedSum(
-        T                   input,              ///< [in] Calling thread's input
-        Flag                tail_flag)          ///< [in] Head flag denoting whether or not \p input is the start of a new segment
-    {
-        return TailSegmentedReduce(input, tail_flag, cub::Sum());
-    }
-
-
-
-    //@}  end member group
-    /******************************************************************//**
-     * \name Generic reductions
-     *********************************************************************/
-    //@{
-
-    /**
-     * \brief Computes a warp-wide reduction in each active warp using the specified binary reduction functor.  The output is valid in warp <em>lane</em><sub>0</sub>.
-     *
-     * Supports non-commutative reduction operators
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates four concurrent warp max reductions within a block of
-     * 128 threads (one per each of the 32-thread warps).
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize WarpReduce for 4 warps on type int
-     *     typedef cub::WarpReduce<int, 4> WarpReduce;
-     *
-     *     // Allocate shared memory for WarpReduce
-     *     __shared__ typename WarpReduce::TempStorage temp_storage;
-     *
-     *     // Obtain one input item per thread
-     *     int thread_data = ...
-     *
-     *     // Return the warp-wide reductions to each lane0
-     *     int aggregate = WarpReduce(temp_storage).Reduce(
-     *         thread_data, cub::Max());
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_data across the block of threads is <tt>0, 1, 2, 3, ..., 127</tt>.
-     * The corresponding output \p aggregate in threads 0, 32, 64, and 96 will \p 31, \p 63,
-     * \p 95, and \p 127, respectively  (and is undefined in other threads).
-     *
-     * \tparam ReductionOp     <b>[inferred]</b> Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     */
-    template <typename ReductionOp>
-    __device__ __forceinline__ T Reduce(
-        T                   input,              ///< [in] Calling thread's input
-        ReductionOp         reduction_op)       ///< [in] Binary reduction operator
-    {
-        return InternalWarpReduce(temp_storage, warp_id, lane_id).Reduce<true, 1>(input, LOGICAL_WARP_THREADS, reduction_op);
-    }
-
-    /**
-     * \brief Computes a partially-full warp-wide reduction in each active warp using the specified binary reduction functor.  The output is valid in warp <em>lane</em><sub>0</sub>.
-     *
-     * All threads in each logical warp must agree on the same value for \p valid_items.  Otherwise the result is undefined.
-     *
-     * Supports non-commutative reduction operators
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates a max reduction within a single, partially-full
-     * block of 32 threads (one warp).
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(int *d_data, int valid_items)
-     * {
-     *     // Specialize WarpReduce for a single warp on type int
-     *     typedef cub::WarpReduce<int, 1> WarpReduce;
-     *
-     *     // Allocate shared memory for WarpReduce
-     *     __shared__ typename WarpReduce::TempStorage temp_storage;
-     *
-     *     // Obtain one input item per thread if in range
-     *     int thread_data;
-     *     if (threadIdx.x < valid_items)
-     *         thread_data = d_data[threadIdx.x];
-     *
-     *     // Return the warp-wide reductions to each lane0
-     *     int aggregate = WarpReduce(temp_storage).Reduce(
-     *         thread_data, cub::Max(), valid_items);
-     *
-     * \endcode
-     * \par
-     * Suppose the input \p d_data is <tt>0, 1, 2, 3, 4, ...</tt> and \p valid_items
-     * is \p 4.  The corresponding output \p aggregate in thread0 is \p 3 (and is
-     * undefined in other threads).
-     *
-     * \tparam ReductionOp     <b>[inferred]</b> Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     */
-    template <typename ReductionOp>
-    __device__ __forceinline__ T Reduce(
-        T                   input,              ///< [in] Calling thread's input
-        ReductionOp         reduction_op,       ///< [in] Binary reduction operator
-        int                 valid_items)        ///< [in] Total number of valid items in the calling thread's logical warp (may be less than \p LOGICAL_WARP_THREADS)
-    {
-        // Determine if we don't need bounds checking
-        if (valid_items >= LOGICAL_WARP_THREADS)
-        {
-            return InternalWarpReduce(temp_storage, warp_id, lane_id).Reduce<true, 1>(input, valid_items, reduction_op);
-        }
-        else
-        {
-            return InternalWarpReduce(temp_storage, warp_id, lane_id).Reduce<false, 1>(input, valid_items, reduction_op);
-        }
-    }
-
-
-    /**
-     * \brief Computes a segmented reduction in each active warp where segments are defined by head-flags.  The reduction of each segment is returned to the first lane in that segment (which always includes <em>lane</em><sub>0</sub>).
-     *
-     * Supports non-commutative reduction operators
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates a head-segmented warp max
-     * reduction within a block of 32 threads (one warp).
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize WarpReduce for a single warp on type int
-     *     typedef cub::WarpReduce<int, 1> WarpReduce;
-     *
-     *     // Allocate shared memory for WarpReduce
-     *     __shared__ typename WarpReduce::TempStorage temp_storage;
-     *
-     *     // Obtain one input item and flag per thread
-     *     int thread_data = ...
-     *     int head_flag = ...
-     *
-     *     // Return the warp-wide reductions to each lane0
-     *     int aggregate = WarpReduce(temp_storage).HeadSegmentedReduce(
-     *         thread_data, head_flag, cub::Max());
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_data and \p head_flag across the block of threads
-     * is <tt>0, 1, 2, 3, ..., 31</tt> and is <tt>1, 0, 0, 0, 1, 0, 0, 0, ..., 1, 0, 0, 0</tt>,
-     * respectively.  The corresponding output \p aggregate in threads 0, 4, 8, etc. will be
-     * \p 3, \p 7, \p 11, etc. (and is undefined in other threads).
-     *
-     * \tparam ReductionOp     <b>[inferred]</b> Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     */
-    template <
-        typename            ReductionOp,
-        typename            Flag>
-    __device__ __forceinline__ T HeadSegmentedReduce(
-        T                   input,              ///< [in] Calling thread's input
-        Flag                head_flag,          ///< [in] Head flag denoting whether or not \p input is the start of a new segment
-        ReductionOp         reduction_op)       ///< [in] Reduction operator
-    {
-        return InternalWarpReduce(temp_storage, warp_id, lane_id).template SegmentedReduce<true>(input, head_flag, reduction_op);
-    }
-
-
-    /**
-     * \brief Computes a segmented reduction in each active warp where segments are defined by tail-flags.  The reduction of each segment is returned to the first lane in that segment (which always includes <em>lane</em><sub>0</sub>).
-     *
-     * Supports non-commutative reduction operators
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates a tail-segmented warp max
-     * reduction within a block of 32 threads (one warp).
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize WarpReduce for a single warp on type int
-     *     typedef cub::WarpReduce<int, 1> WarpReduce;
-     *
-     *     // Allocate shared memory for WarpReduce
-     *     __shared__ typename WarpReduce::TempStorage temp_storage;
-     *
-     *     // Obtain one input item and flag per thread
-     *     int thread_data = ...
-     *     int tail_flag = ...
-     *
-     *     // Return the warp-wide reductions to each lane0
-     *     int aggregate = WarpReduce(temp_storage).TailSegmentedReduce(
-     *         thread_data, tail_flag, cub::Max());
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_data and \p tail_flag across the block of threads
-     * is <tt>0, 1, 2, 3, ..., 31</tt> and is <tt>0, 0, 0, 1, 0, 0, 0, 1, ..., 0, 0, 0, 1</tt>,
-     * respectively.  The corresponding output \p aggregate in threads 0, 4, 8, etc. will be
-     * \p 3, \p 7, \p 11, etc. (and is undefined in other threads).
-     *
-     * \tparam ReductionOp     <b>[inferred]</b> Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     */
-    template <
-        typename            ReductionOp,
-        typename            Flag>
-    __device__ __forceinline__ T TailSegmentedReduce(
-        T                   input,              ///< [in] Calling thread's input
-        Flag                tail_flag,          ///< [in] Tail flag denoting whether or not \p input is the end of the current segment
-        ReductionOp         reduction_op)       ///< [in] Reduction operator
-    {
-        return InternalWarpReduce(temp_storage, warp_id, lane_id).template SegmentedReduce<false>(input, tail_flag, reduction_op);
-    }
-
-
-
-    //@}  end member group
-};
-
-/** @} */       // end group WarpModule
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/warp/warp_scan.cuh b/lib/kokkos/TPL/cub/warp/warp_scan.cuh
deleted file mode 100644
index a588b52bd4..0000000000
--- a/lib/kokkos/TPL/cub/warp/warp_scan.cuh
+++ /dev/null
@@ -1,1297 +0,0 @@
-/******************************************************************************
- * Copyright (c) 2011, Duane Merrill.  All rights reserved.
- * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
- * 
- * Redistribution and use in source and binary forms, with or without
- * modification, are permitted provided that the following conditions are met:
- *     * Redistributions of source code must retain the above copyright
- *       notice, this list of conditions and the following disclaimer.
- *     * Redistributions in binary form must reproduce the above copyright
- *       notice, this list of conditions and the following disclaimer in the
- *       documentation and/or other materials provided with the distribution.
- *     * Neither the name of the NVIDIA CORPORATION nor the
- *       names of its contributors may be used to endorse or promote products
- *       derived from this software without specific prior written permission.
- * 
- * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
- * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
- * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
- * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
- * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
- * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
- * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
- * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
- * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
- * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
- *
- ******************************************************************************/
-
-/**
- * \file
- * The cub::WarpScan class provides [<em>collective</em>](index.html#sec0) methods for computing a parallel prefix scan of items partitioned across CUDA warp threads.
- */
-
-#pragma once
-
-#include "specializations/warp_scan_shfl.cuh"
-#include "specializations/warp_scan_smem.cuh"
-#include "../thread/thread_operators.cuh"
-#include "../util_arch.cuh"
-#include "../util_type.cuh"
-#include "../util_namespace.cuh"
-
-/// Optional outer namespace(s)
-CUB_NS_PREFIX
-
-/// CUB namespace
-namespace cub {
-
-/**
- * \addtogroup WarpModule
- * @{
- */
-
-/**
- * \brief The WarpScan class provides [<em>collective</em>](index.html#sec0) methods for computing a parallel prefix scan of items partitioned across CUDA warp threads.  ![](warp_scan_logo.png)
- *
- * \par Overview
- * Given a list of input elements and a binary reduction operator, a [<em>prefix scan</em>](http://en.wikipedia.org/wiki/Prefix_sum)
- * produces an output list where each element is computed to be the reduction
- * of the elements occurring earlier in the input list.  <em>Prefix sum</em>
- * connotes a prefix scan with the addition operator. The term \em inclusive indicates
- * that the <em>i</em><sup>th</sup> output reduction incorporates the <em>i</em><sup>th</sup> input.
- * The term \em exclusive indicates the <em>i</em><sup>th</sup> input is not incorporated into
- * the <em>i</em><sup>th</sup> output reduction.
- *
- * \tparam T                        The scan input/output element type
- * \tparam LOGICAL_WARPS            <b>[optional]</b> The number of "logical" warps performing concurrent warp scans. Default is 1.
- * \tparam LOGICAL_WARP_THREADS     <b>[optional]</b> The number of threads per "logical" warp (may be less than the number of hardware warp threads).  Default is the warp size associated with the CUDA Compute Capability targeted by the compiler (e.g., 32 threads for SM20).
- *
- * \par Simple Examples
- * \warpcollective{WarpScan}
- * \par
- * The code snippet below illustrates four concurrent warp prefix sums within a block of
- * 128 threads (one per each of the 32-thread warps).
- * \par
- * \code
- * #include <cub/cub.cuh>
- *
- * __global__ void ExampleKernel(...)
- * {
- *     // Specialize WarpScan for 4 warps on type int
- *     typedef cub::WarpScan<int, 4> WarpScan;
- *
- *     // Allocate shared memory for WarpScan
- *     __shared__ typename WarpScan::TempStorage temp_storage;
- *
- *     // Obtain one input item per thread
- *     int thread_data = ...
- *
- *     // Compute warp-wide prefix sums
- *     WarpScan(temp_storage).ExclusiveSum(thread_data, thread_data);
- *
- * \endcode
- * \par
- * Suppose the set of input \p thread_data across the block of threads is <tt>1, 1, 1, 1, ...</tt>.
- * The corresponding output \p thread_data in each of the four warps of threads will be
- * <tt>0, 1, 2, 3, ..., 31</tt>.
- *
- * \par
- * The code snippet below illustrates a single warp prefix sum within a block of
- * 128 threads.
- * \par
- * \code
- * #include <cub/cub.cuh>
- *
- * __global__ void ExampleKernel(...)
- * {
- *     // Specialize WarpScan for one warp on type int
- *     typedef cub::WarpScan<int, 1> WarpScan;
- *
- *     // Allocate shared memory for WarpScan
- *     __shared__ typename WarpScan::TempStorage temp_storage;
- *     ...
- *
- *     // Only the first warp performs a prefix sum
- *     if (threadIdx.x < 32)
- *     {
- *         // Obtain one input item per thread
- *         int thread_data = ...
- *
- *         // Compute warp-wide prefix sums
- *         WarpScan(temp_storage).ExclusiveSum(thread_data, thread_data);
- *
- * \endcode
- * \par
- * Suppose the set of input \p thread_data across the warp of threads is <tt>1, 1, 1, 1, ...</tt>.
- * The corresponding output \p thread_data will be <tt>0, 1, 2, 3, ..., 31</tt>.
- *
- * \par Usage and Performance Considerations
- * - Supports "logical" warps smaller than the physical warp size (e.g., a logical warp of 8 threads)
- * - The number of entrant threads must be an multiple of \p LOGICAL_WARP_THREADS
- * - Warp scans are concurrent if more than one warp is participating
- * - Uses special instructions when applicable (e.g., warp \p SHFL)
- * - Uses synchronization-free communication between warp lanes when applicable
- * - Zero bank conflicts for most types.
- * - Computation is slightly more efficient (i.e., having lower instruction overhead) for:
- *     - Summation (<b><em>vs.</em></b> generic scan)
- *     - The architecture's warp size is a whole multiple of \p LOGICAL_WARP_THREADS
- *
- */
-template <
-    typename    T,
-    int         LOGICAL_WARPS           = 1,
-    int         LOGICAL_WARP_THREADS    = PtxArchProps::WARP_THREADS>
-class WarpScan
-{
-private:
-
-    /******************************************************************************
-     * Constants and typedefs
-     ******************************************************************************/
-
-    enum
-    {
-        POW_OF_TWO = ((LOGICAL_WARP_THREADS & (LOGICAL_WARP_THREADS - 1)) == 0),
-    };
-
-    /// Internal specialization.  Use SHFL-based reduction if (architecture is >= SM30) and ((only one logical warp) or (LOGICAL_WARP_THREADS is a power-of-two))
-    typedef typename If<(CUB_PTX_ARCH >= 300) && ((LOGICAL_WARPS == 1) || POW_OF_TWO),
-        WarpScanShfl<T, LOGICAL_WARPS, LOGICAL_WARP_THREADS>,
-        WarpScanSmem<T, LOGICAL_WARPS, LOGICAL_WARP_THREADS> >::Type InternalWarpScan;
-
-    /// Shared memory storage layout type for WarpScan
-    typedef typename InternalWarpScan::TempStorage _TempStorage;
-
-
-    /******************************************************************************
-     * Thread fields
-     ******************************************************************************/
-
-    /// Shared storage reference
-    _TempStorage &temp_storage;
-
-    /// Warp ID
-    int warp_id;
-
-    /// Lane ID
-    int lane_id;
-
-
-    /******************************************************************************
-     * Utility methods
-     ******************************************************************************/
-
-    /// Internal storage allocator
-    __device__ __forceinline__ _TempStorage& PrivateStorage()
-    {
-        __shared__ TempStorage private_storage;
-        return private_storage;
-    }
-
-
-public:
-
-    /// \smemstorage{WarpScan}
-    struct TempStorage : Uninitialized<_TempStorage> {};
-
-
-    /******************************************************************//**
-     * \name Collective constructors
-     *********************************************************************/
-    //@{
-
-    /**
-     * \brief Collective constructor for 1D thread blocks using a private static allocation of shared memory as temporary storage.  Logical warp and lane identifiers are constructed from <tt>threadIdx.x</tt>.
-     */
-    __device__ __forceinline__ WarpScan()
-    :
-        temp_storage(PrivateStorage()),
-        warp_id((LOGICAL_WARPS == 1) ?
-            0 :
-            threadIdx.x / LOGICAL_WARP_THREADS),
-        lane_id(((LOGICAL_WARPS == 1) || (LOGICAL_WARP_THREADS == PtxArchProps::WARP_THREADS)) ?
-            LaneId() :
-            threadIdx.x % LOGICAL_WARP_THREADS)
-    {}
-
-
-    /**
-     * \brief Collective constructor for 1D thread blocks using the specified memory allocation as temporary storage.  Logical warp and lane identifiers are constructed from <tt>threadIdx.x</tt>.
-     */
-    __device__ __forceinline__ WarpScan(
-        TempStorage &temp_storage)             ///< [in] Reference to memory allocation having layout type TempStorage
-    :
-        temp_storage(temp_storage.Alias()),
-        warp_id((LOGICAL_WARPS == 1) ?
-            0 :
-            threadIdx.x / LOGICAL_WARP_THREADS),
-        lane_id(((LOGICAL_WARPS == 1) || (LOGICAL_WARP_THREADS == PtxArchProps::WARP_THREADS)) ?
-            LaneId() :
-            threadIdx.x % LOGICAL_WARP_THREADS)
-    {}
-
-
-    /**
-     * \brief Collective constructor using a private static allocation of shared memory as temporary storage.  Threads are identified using the given warp and lane identifiers.
-     */
-    __device__ __forceinline__ WarpScan(
-        int warp_id,                           ///< [in] A suitable warp membership identifier
-        int lane_id)                           ///< [in] A lane identifier within the warp
-    :
-        temp_storage(PrivateStorage()),
-        warp_id(warp_id),
-        lane_id(lane_id)
-    {}
-
-
-    /**
-     * \brief Collective constructor using the specified memory allocation as temporary storage.  Threads are identified using the given warp and lane identifiers.
-     */
-    __device__ __forceinline__ WarpScan(
-        TempStorage &temp_storage,             ///< [in] Reference to memory allocation having layout type TempStorage
-        int warp_id,                           ///< [in] A suitable warp membership identifier
-        int lane_id)                           ///< [in] A lane identifier within the warp
-    :
-        temp_storage(temp_storage.Alias()),
-        warp_id(warp_id),
-        lane_id(lane_id)
-    {}
-
-
-    //@}  end member group
-    /******************************************************************//**
-     * \name Inclusive prefix sums
-     *********************************************************************/
-    //@{
-
-
-    /**
-     * \brief Computes an inclusive prefix sum in each logical warp.
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates four concurrent warp-wide inclusive prefix sums within a block of
-     * 128 threads (one per each of the 32-thread warps).
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize WarpScan for 4 warps on type int
-     *     typedef cub::WarpScan<int, 4> WarpScan;
-     *
-     *     // Allocate shared memory for WarpScan
-     *     __shared__ typename WarpScan::TempStorage temp_storage;
-     *
-     *     // Obtain one input item per thread
-     *     int thread_data = ...
-     *
-     *     // Compute inclusive warp-wide prefix sums
-     *     WarpScan(temp_storage).InclusiveSum(thread_data, thread_data);
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_data across the block of threads is <tt>1, 1, 1, 1, ...</tt>.
-     * The corresponding output \p thread_data in each of the four warps of threads will be
-     * <tt>1, 2, 3, ..., 32</tt>.
-     */
-    __device__ __forceinline__ void InclusiveSum(
-        T               input,              ///< [in] Calling thread's input item.
-        T               &output)            ///< [out] Calling thread's output item.  May be aliased with \p input.
-    {
-        InternalWarpScan(temp_storage, warp_id, lane_id).InclusiveSum(input, output);
-    }
-
-
-    /**
-     * \brief Computes an inclusive prefix sum in each logical warp.  Also provides every thread with the warp-wide \p warp_aggregate of all inputs.
-     *
-     * The \p warp_aggregate is undefined in threads other than <em>warp-lane</em><sub>0</sub>.
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates four concurrent warp-wide inclusive prefix sums within a block of
-     * 128 threads (one per each of the 32-thread warps).
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize WarpScan for 4 warps on type int
-     *     typedef cub::WarpScan<int, 4> WarpScan;
-     *
-     *     // Allocate shared memory for WarpScan
-     *     __shared__ typename WarpScan::TempStorage temp_storage;
-     *
-     *     // Obtain one input item per thread
-     *     int thread_data = ...
-     *
-     *     // Compute inclusive warp-wide prefix sums
-     *     int warp_aggregate;
-     *     WarpScan(temp_storage).InclusiveSum(thread_data, thread_data, warp_aggregate);
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_data across the block of threads is <tt>1, 1, 1, 1, ...</tt>.
-     * The corresponding output \p thread_data in each of the four warps of threads will be
-     * <tt>1, 2, 3, ..., 32</tt>.  Furthermore, \p warp_aggregate for all threads in all warps will be \p 32.
-     */
-    __device__ __forceinline__ void InclusiveSum(
-        T               input,              ///< [in] Calling thread's input item.
-        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
-        T               &warp_aggregate)    ///< [out] Warp-wide aggregate reduction of input items.
-    {
-        InternalWarpScan(temp_storage, warp_id, lane_id).InclusiveSum(input, output, warp_aggregate);
-    }
-
-
-    /**
-     * \brief Computes an inclusive prefix sum in each logical warp.  Instead of using 0 as the warp-wide prefix, the call-back functor \p warp_prefix_op is invoked to provide the "seed" value that logically prefixes the warp's scan inputs.  Also provides every thread with the warp-wide \p warp_aggregate of all inputs.
-     *
-     * The \p warp_aggregate is undefined in threads other than <em>warp-lane</em><sub>0</sub>.
-     *
-     * The \p warp_prefix_op functor must implement a member function <tt>T operator()(T warp_aggregate)</tt>.
-     * The functor's input parameter \p warp_aggregate is the same value also returned by the scan operation.
-     * The functor will be invoked by the entire warp of threads, however only the return value from
-     * <em>lane</em><sub>0</sub> is applied as the threadblock-wide prefix.  Can be stateful.
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates a single thread block of 32 threads (one warp) that progressively
-     * computes an inclusive prefix sum over multiple "tiles" of input using a
-     * prefix functor to maintain a running total between block-wide scans.  Each tile consists
-     * of 32 integer items that are partitioned across the warp.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * // A stateful callback functor that maintains a running prefix to be applied
-     * // during consecutive scan operations.
-     * struct WarpPrefixOp
-     * {
-     *     // Running prefix
-     *     int running_total;
-     *
-     *     // Constructor
-     *     __device__ WarpPrefixOp(int running_total) : running_total(running_total) {}
-     *
-     *     // Callback operator to be entered by the entire warp. Lane-0 is responsible
-     *     // for returning a value for seeding the warp-wide scan.
-     *     __device__ int operator()(int warp_aggregate)
-     *     {
-     *         int old_prefix = running_total;
-     *         running_total += warp_aggregate;
-     *         return old_prefix;
-     *     }
-     * };
-     *
-     * __global__ void ExampleKernel(int *d_data, int num_items, ...)
-     * {
-     *     // Specialize WarpScan for one warp
-     *     typedef cub::WarpScan<int, 1> WarpScan;
-     *
-     *     // Allocate shared memory for WarpScan
-     *     __shared__ typename WarpScan::TempStorage temp_storage;
-     *
-     *     // Initialize running total
-     *     WarpPrefixOp prefix_op(0);
-     *
-     *     // Have the warp iterate over segments of items
-     *     for (int block_offset = 0; block_offset < num_items; block_offset += 32)
-     *     {
-     *         // Load a segment of consecutive items
-     *         int thread_data = d_data[block_offset];
-     *
-     *         // Collectively compute the warp-wide inclusive prefix sum
-     *         int warp_aggregate;
-     *         WarpScan(temp_storage).InclusiveSum(
-     *             thread_data, thread_data, warp_aggregate, prefix_op);
-     *
-     *         // Store scanned items to output segment
-     *         d_data[block_offset] = thread_data;
-     *     }
-     * \endcode
-     * \par
-     * Suppose the input \p d_data is <tt>1, 1, 1, 1, 1, 1, 1, 1, ...</tt>.
-     * The corresponding output for the first segment will be <tt>1, 2, 3, ..., 32</tt>.
-     * The output for the second segment will be <tt>33, 34, 35, ..., 64</tt>.  Furthermore,
-     * the value \p 32 will be stored in \p warp_aggregate for all threads after each scan.
-     *
-     * \tparam WarpPrefixOp                 <b>[inferred]</b> Call-back functor type having member <tt>T operator()(T warp_aggregate)</tt>
-     */
-    template <typename WarpPrefixOp>
-    __device__ __forceinline__ void InclusiveSum(
-        T               input,              ///< [in] Calling thread's input item.
-        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
-        T               &warp_aggregate,    ///< [out] <b>[<em>warp-lane</em><sub>0</sub> only]</b> Warp-wide aggregate reduction of input items, exclusive of the \p warp_prefix_op value
-        WarpPrefixOp    &warp_prefix_op)    ///< [in-out] <b>[<em>warp-lane</em><sub>0</sub> only]</b> Call-back functor for specifying a warp-wide prefix to be applied to all inputs.
-    {
-        // Compute inclusive warp scan
-        InclusiveSum(input, output, warp_aggregate);
-
-        // Compute warp-wide prefix from aggregate, then broadcast to other lanes
-        T prefix;
-        prefix = warp_prefix_op(warp_aggregate);
-        prefix = InternalWarpScan(temp_storage, warp_id, lane_id).Broadcast(prefix, 0);
-
-        // Update output
-        output = prefix + output;
-    }
-
-    //@}  end member group
-
-private:
-
-    /// Computes an exclusive prefix sum in each logical warp.
-    __device__ __forceinline__ void ExclusiveSum(T input, T &output, Int2Type<true> is_primitive)
-    {
-        // Compute exclusive warp scan from inclusive warp scan
-        T inclusive;
-        InclusiveSum(input, inclusive);
-        output = inclusive - input;
-    }
-
-    /// Computes an exclusive prefix sum in each logical warp.  Specialized for non-primitive types.
-    __device__ __forceinline__ void ExclusiveSum(T input, T &output, Int2Type<false> is_primitive)
-    {
-        // Delegate to regular scan for non-primitive types (because we won't be able to use subtraction)
-        T identity = T();
-        ExclusiveScan(input, output, identity, Sum());
-    }
-
-    /// Computes an exclusive prefix sum in each logical warp.  Also provides every thread with the warp-wide \p warp_aggregate of all inputs.
-    __device__ __forceinline__ void ExclusiveSum(T input, T &output, T &warp_aggregate, Int2Type<true> is_primitive)
-    {
-        // Compute exclusive warp scan from inclusive warp scan
-        T inclusive;
-        InclusiveSum(input, inclusive, warp_aggregate);
-        output = inclusive - input;
-    }
-
-    /// Computes an exclusive prefix sum in each logical warp.  Also provides every thread with the warp-wide \p warp_aggregate of all inputs.  Specialized for non-primitive types.
-    __device__ __forceinline__ void ExclusiveSum(T input, T &output, T &warp_aggregate, Int2Type<false> is_primitive)
-    {
-        // Delegate to regular scan for non-primitive types (because we won't be able to use subtraction)
-        T identity = T();
-        ExclusiveScan(input, output, identity, Sum(), warp_aggregate);
-    }
-
-    /// Computes an exclusive prefix sum in each logical warp.  Instead of using 0 as the warp-wide prefix, the call-back functor \p warp_prefix_op is invoked to provide the "seed" value that logically prefixes the warp's scan inputs.  Also provides every thread with the warp-wide \p warp_aggregate of all inputs.
-    template <typename WarpPrefixOp>
-    __device__ __forceinline__ void ExclusiveSum(T input, T &output, T &warp_aggregate, WarpPrefixOp &warp_prefix_op, Int2Type<true> is_primitive)
-    {
-        // Compute exclusive warp scan from inclusive warp scan
-        T inclusive;
-        InclusiveSum(input, inclusive, warp_aggregate, warp_prefix_op);
-        output = inclusive - input;
-    }
-
-    /// Computes an exclusive prefix sum in each logical warp.  Instead of using 0 as the warp-wide prefix, the call-back functor \p warp_prefix_op is invoked to provide the "seed" value that logically prefixes the warp's scan inputs.  Also provides every thread with the warp-wide \p warp_aggregate of all inputs.  Specialized for non-primitive types.
-    template <typename WarpPrefixOp>
-    __device__ __forceinline__ void ExclusiveSum(T input, T &output, T &warp_aggregate, WarpPrefixOp &warp_prefix_op, Int2Type<false> is_primitive)
-    {
-        // Delegate to regular scan for non-primitive types (because we won't be able to use subtraction)
-        T identity = T();
-        ExclusiveScan(input, output, identity, Sum(), warp_aggregate, warp_prefix_op);
-    }
-
-public:
-
-
-    /******************************************************************//**
-     * \name Exclusive prefix sums
-     *********************************************************************/
-    //@{
-
-
-    /**
-     * \brief Computes an exclusive prefix sum in each logical warp.
-     *
-     * This operation assumes the value of obtained by the <tt>T</tt>'s default
-     * constructor (or by zero-initialization if no user-defined default
-     * constructor exists) is suitable as the identity value "zero" for
-     * addition.
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates four concurrent warp-wide exclusive prefix sums within a block of
-     * 128 threads (one per each of the 32-thread warps).
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize WarpScan for 4 warps on type int
-     *     typedef cub::WarpScan<int, 4> WarpScan;
-     *
-     *     // Allocate shared memory for WarpScan
-     *     __shared__ typename WarpScan::TempStorage temp_storage;
-     *
-     *     // Obtain one input item per thread
-     *     int thread_data = ...
-     *
-     *     // Compute exclusive warp-wide prefix sums
-     *     WarpScan(temp_storage).ExclusiveSum(thread_data, thread_data);
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_data across the block of threads is <tt>1, 1, 1, 1, ...</tt>.
-     * The corresponding output \p thread_data in each of the four warps of threads will be
-     * <tt>0, 1, 2, ..., 31</tt>.
-     *
-     */
-    __device__ __forceinline__ void ExclusiveSum(
-        T               input,              ///< [in] Calling thread's input item.
-        T               &output)            ///< [out] Calling thread's output item.  May be aliased with \p input.
-    {
-        ExclusiveSum(input, output, Int2Type<Traits<T>::PRIMITIVE>());
-    }
-
-
-    /**
-     * \brief Computes an exclusive prefix sum in each logical warp.  Also provides every thread with the warp-wide \p warp_aggregate of all inputs.
-     *
-     * This operation assumes the value of obtained by the <tt>T</tt>'s default
-     * constructor (or by zero-initialization if no user-defined default
-     * constructor exists) is suitable as the identity value "zero" for
-     * addition.
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates four concurrent warp-wide exclusive prefix sums within a block of
-     * 128 threads (one per each of the 32-thread warps).
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize WarpScan for 4 warps on type int
-     *     typedef cub::WarpScan<int, 4> WarpScan;
-     *
-     *     // Allocate shared memory for WarpScan
-     *     __shared__ typename WarpScan::TempStorage temp_storage;
-     *
-     *     // Obtain one input item per thread
-     *     int thread_data = ...
-     *
-     *     // Compute exclusive warp-wide prefix sums
-     *     int warp_aggregate;
-     *     WarpScan(temp_storage).ExclusiveSum(thread_data, thread_data, warp_aggregate);
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_data across the block of threads is <tt>1, 1, 1, 1, ...</tt>.
-     * The corresponding output \p thread_data in each of the four warps of threads will be
-     * <tt>0, 1, 2, ..., 31</tt>.  Furthermore, \p warp_aggregate for all threads in all warps will be \p 32.
-     */
-    __device__ __forceinline__ void ExclusiveSum(
-        T               input,              ///< [in] Calling thread's input item.
-        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
-        T               &warp_aggregate)    ///< [out] Warp-wide aggregate reduction of input items.
-    {
-        ExclusiveSum(input, output, warp_aggregate, Int2Type<Traits<T>::PRIMITIVE>());
-    }
-
-
-    /**
-     * \brief Computes an exclusive prefix sum in each logical warp.  Instead of using 0 as the warp-wide prefix, the call-back functor \p warp_prefix_op is invoked to provide the "seed" value that logically prefixes the warp's scan inputs.  Also provides every thread with the warp-wide \p warp_aggregate of all inputs.
-     *
-     * This operation assumes the value of obtained by the <tt>T</tt>'s default
-     * constructor (or by zero-initialization if no user-defined default
-     * constructor exists) is suitable as the identity value "zero" for
-     * addition.
-     *
-     * The \p warp_prefix_op functor must implement a member function <tt>T operator()(T warp_aggregate)</tt>.
-     * The functor's input parameter \p warp_aggregate is the same value also returned by the scan operation.
-     * The functor will be invoked by the entire warp of threads, however only the return value from
-     * <em>lane</em><sub>0</sub> is applied as the threadblock-wide prefix.  Can be stateful.
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates a single thread block of 32 threads (one warp) that progressively
-     * computes an exclusive prefix sum over multiple "tiles" of input using a
-     * prefix functor to maintain a running total between block-wide scans.  Each tile consists
-     * of 32 integer items that are partitioned across the warp.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * // A stateful callback functor that maintains a running prefix to be applied
-     * // during consecutive scan operations.
-     * struct WarpPrefixOp
-     * {
-     *     // Running prefix
-     *     int running_total;
-     *
-     *     // Constructor
-     *     __device__ WarpPrefixOp(int running_total) : running_total(running_total) {}
-     *
-     *     // Callback operator to be entered by the entire warp. Lane-0 is responsible
-     *     // for returning a value for seeding the warp-wide scan.
-     *     __device__ int operator()(int warp_aggregate)
-     *     {
-     *         int old_prefix = running_total;
-     *         running_total += warp_aggregate;
-     *         return old_prefix;
-     *     }
-     * };
-     *
-     * __global__ void ExampleKernel(int *d_data, int num_items, ...)
-     * {
-     *     // Specialize WarpScan for one warp
-     *     typedef cub::WarpScan<int, 1> WarpScan;
-     *
-     *     // Allocate shared memory for WarpScan
-     *     __shared__ typename WarpScan::TempStorage temp_storage;
-     *
-     *     // Initialize running total
-     *     WarpPrefixOp prefix_op(0);
-     *
-     *     // Have the warp iterate over segments of items
-     *     for (int block_offset = 0; block_offset < num_items; block_offset += 32)
-     *     {
-     *         // Load a segment of consecutive items
-     *         int thread_data = d_data[block_offset];
-     *
-     *         // Collectively compute the warp-wide exclusive prefix sum
-     *         int warp_aggregate;
-     *         WarpScan(temp_storage).ExclusiveSum(
-     *             thread_data, thread_data, warp_aggregate, prefix_op);
-     *
-     *         // Store scanned items to output segment
-     *         d_data[block_offset] = thread_data;
-     *     }
-     * \endcode
-     * \par
-     * Suppose the input \p d_data is <tt>1, 1, 1, 1, 1, 1, 1, 1, ...</tt>.
-     * The corresponding output for the first segment will be <tt>0, 1, 2, ..., 31</tt>.
-     * The output for the second segment will be <tt>32, 33, 34, ..., 63</tt>.  Furthermore,
-     * the value \p 32 will be stored in \p warp_aggregate for all threads after each scan.
-     *
-     * \tparam WarpPrefixOp                 <b>[inferred]</b> Call-back functor type having member <tt>T operator()(T warp_aggregate)</tt>
-     */
-    template <typename WarpPrefixOp>
-    __device__ __forceinline__ void ExclusiveSum(
-        T               input,              ///< [in] Calling thread's input item.
-        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
-        T               &warp_aggregate,    ///< [out] <b>[<em>warp-lane</em><sub>0</sub> only]</b> Warp-wide aggregate reduction of input items (exclusive of the \p warp_prefix_op value).
-        WarpPrefixOp    &warp_prefix_op)    ///< [in-out] <b>[<em>warp-lane</em><sub>0</sub> only]</b> Call-back functor for specifying a warp-wide prefix to be applied to all inputs.
-    {
-        ExclusiveSum(input, output, warp_aggregate, warp_prefix_op, Int2Type<Traits<T>::PRIMITIVE>());
-    }
-
-
-    //@}  end member group
-    /******************************************************************//**
-     * \name Inclusive prefix scans
-     *********************************************************************/
-    //@{
-
-    /**
-     * \brief Computes an inclusive prefix sum using the specified binary scan functor in each logical warp.
-     *
-     * Supports non-commutative scan operators.
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates four concurrent warp-wide inclusive prefix max scans within a block of
-     * 128 threads (one per each of the 32-thread warps).
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize WarpScan for 4 warps on type int
-     *     typedef cub::WarpScan<int, 4> WarpScan;
-     *
-     *     // Allocate shared memory for WarpScan
-     *     __shared__ typename WarpScan::TempStorage temp_storage;
-     *
-     *     // Obtain one input item per thread
-     *     int thread_data = ...
-     *
-     *     // Compute inclusive warp-wide prefix max scans
-     *     WarpScan(temp_storage).InclusiveScan(thread_data, thread_data, cub::Max());
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_data across the block of threads is <tt>0, -1, 2, -3, ..., 126, -127</tt>.
-     * The corresponding output \p thread_data in the first warp would be
-     * <tt>0, 0, 2, 2, ..., 30, 30</tt>, the output for the second warp would be <tt>32, 32, 34, 34, ..., 62, 62</tt>, etc.
-     *
-     * \tparam ScanOp     <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     */
-    template <typename ScanOp>
-    __device__ __forceinline__ void InclusiveScan(
-        T               input,              ///< [in] Calling thread's input item.
-        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
-        ScanOp          scan_op)            ///< [in] Binary scan operator
-    {
-        InternalWarpScan(temp_storage, warp_id, lane_id).InclusiveScan(input, output, scan_op);
-    }
-
-
-    /**
-     * \brief Computes an inclusive prefix sum using the specified binary scan functor in each logical warp.  Also provides every thread with the warp-wide \p warp_aggregate of all inputs.
-     *
-     * Supports non-commutative scan operators.
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates four concurrent warp-wide inclusive prefix max scans within a block of
-     * 128 threads (one per each of the 32-thread warps).
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize WarpScan for 4 warps on type int
-     *     typedef cub::WarpScan<int, 4> WarpScan;
-     *
-     *     // Allocate shared memory for WarpScan
-     *     __shared__ typename WarpScan::TempStorage temp_storage;
-     *
-     *     // Obtain one input item per thread
-     *     int thread_data = ...
-     *
-     *     // Compute inclusive warp-wide prefix max scans
-     *     int warp_aggregate;
-     *     WarpScan(temp_storage).InclusiveScan(
-     *         thread_data, thread_data, cub::Max(), warp_aggregate);
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_data across the block of threads is <tt>0, -1, 2, -3, ..., 126, -127</tt>.
-     * The corresponding output \p thread_data in the first warp would be
-     * <tt>0, 0, 2, 2, ..., 30, 30</tt>, the output for the second warp would be <tt>32, 32, 34, 34, ..., 62, 62</tt>, etc.
-     * Furthermore, \p warp_aggregate would be assigned \p 30 for threads in the first warp, \p 62 for threads
-     * in the second warp, etc.
-     *
-     * \tparam ScanOp     <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     */
-    template <typename ScanOp>
-    __device__ __forceinline__ void InclusiveScan(
-        T               input,              ///< [in] Calling thread's input item.
-        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
-        ScanOp          scan_op,            ///< [in] Binary scan operator
-        T               &warp_aggregate)    ///< [out] Warp-wide aggregate reduction of input items.
-    {
-        InternalWarpScan(temp_storage, warp_id, lane_id).InclusiveScan(input, output, scan_op, warp_aggregate);
-    }
-
-
-    /**
-     * \brief Computes an inclusive prefix sum using the specified binary scan functor in each logical warp.  The call-back functor \p warp_prefix_op is invoked to provide the "seed" value that logically prefixes the warp's scan inputs.  Also provides every thread with the warp-wide \p warp_aggregate of all inputs.
-     *
-     * The \p warp_prefix_op functor must implement a member function <tt>T operator()(T warp_aggregate)</tt>.
-     * The functor's input parameter \p warp_aggregate is the same value also returned by the scan operation.
-     * The functor will be invoked by the entire warp of threads, however only the return value from
-     * <em>lane</em><sub>0</sub> is applied as the threadblock-wide prefix.  Can be stateful.
-     *
-     * Supports non-commutative scan operators.
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates a single thread block of 32 threads (one warp) that progressively
-     * computes an inclusive prefix max scan over multiple "tiles" of input using a
-     * prefix functor to maintain a running total between block-wide scans.  Each tile consists
-     * of 32 integer items that are partitioned across the warp.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * // A stateful callback functor that maintains a running prefix to be applied
-     * // during consecutive scan operations.
-     * struct WarpPrefixOp
-     * {
-     *     // Running prefix
-     *     int running_total;
-     *
-     *     // Constructor
-     *     __device__ WarpPrefixOp(int running_total) : running_total(running_total) {}
-     *
-     *     // Callback operator to be entered by the entire warp. Lane-0 is responsible
-     *     // for returning a value for seeding the warp-wide scan.
-     *     __device__ int operator()(int warp_aggregate)
-     *     {
-     *         int old_prefix = running_total;
-     *         running_total = (warp_aggregate > old_prefix) ? warp_aggregate : old_prefix;
-     *         return old_prefix;
-     *     }
-     * };
-     *
-     * __global__ void ExampleKernel(int *d_data, int num_items, ...)
-     * {
-     *     // Specialize WarpScan for one warp
-     *     typedef cub::WarpScan<int, 1> WarpScan;
-     *
-     *     // Allocate shared memory for WarpScan
-     *     __shared__ typename WarpScan::TempStorage temp_storage;
-     *
-     *     // Initialize running total
-     *     WarpPrefixOp prefix_op(0);
-     *
-     *     // Have the warp iterate over segments of items
-     *     for (int block_offset = 0; block_offset < num_items; block_offset += 32)
-     *     {
-     *         // Load a segment of consecutive items
-     *         int thread_data = d_data[block_offset];
-     *
-     *         // Collectively compute the warp-wide inclusive prefix max scan
-     *         int warp_aggregate;
-     *         WarpScan(temp_storage).InclusiveScan(
-     *             thread_data, thread_data, cub::Max(), warp_aggregate, prefix_op);
-     *
-     *         // Store scanned items to output segment
-     *         d_data[block_offset] = thread_data;
-     *     }
-     * \endcode
-     * \par
-     * Suppose the input \p d_data is <tt>0, -1, 2, -3, 4, -5, ...</tt>.
-     * The corresponding output for the first segment will be <tt>0, 0, 2, 2, ..., 30, 30</tt>.
-     * The output for the second segment will be <tt>32, 32, 34, 34, ..., 62, 62</tt>.  Furthermore,
-     * \p block_aggregate will be assigned \p 30 in all threads after the first scan, assigned \p 62 after the second
-     * scan, etc.
-     *
-     * \tparam ScanOp                       <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     * \tparam WarpPrefixOp                 <b>[inferred]</b> Call-back functor type having member <tt>T operator()(T warp_aggregate)</tt>
-     */
-    template <
-        typename ScanOp,
-        typename WarpPrefixOp>
-    __device__ __forceinline__ void InclusiveScan(
-        T               input,              ///< [in] Calling thread's input item.
-        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
-        ScanOp          scan_op,            ///< [in] Binary scan operator
-        T               &warp_aggregate,    ///< [out] <b>[<em>warp-lane</em><sub>0</sub> only]</b> Warp-wide aggregate reduction of input items (exclusive of the \p warp_prefix_op value).
-        WarpPrefixOp    &warp_prefix_op)    ///< [in-out] <b>[<em>warp-lane</em><sub>0</sub> only]</b> Call-back functor for specifying a warp-wide prefix to be applied to all inputs.
-    {
-        // Compute inclusive warp scan
-        InclusiveScan(input, output, scan_op, warp_aggregate);
-
-        // Compute warp-wide prefix from aggregate, then broadcast to other lanes
-        T prefix;
-        prefix = warp_prefix_op(warp_aggregate);
-        prefix = InternalWarpScan(temp_storage, warp_id, lane_id).Broadcast(prefix, 0);
-
-        // Update output
-        output = scan_op(prefix, output);
-    }
-
-
-    //@}  end member group
-    /******************************************************************//**
-     * \name Exclusive prefix scans
-     *********************************************************************/
-    //@{
-
-    /**
-     * \brief Computes an exclusive prefix scan using the specified binary scan functor in each logical warp.
-     *
-     * Supports non-commutative scan operators.
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates four concurrent warp-wide exclusive prefix max scans within a block of
-     * 128 threads (one per each of the 32-thread warps).
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize WarpScan for 4 warps on type int
-     *     typedef cub::WarpScan<int, 4> WarpScan;
-     *
-     *     // Allocate shared memory for WarpScan
-     *     __shared__ typename WarpScan::TempStorage temp_storage;
-     *
-     *     // Obtain one input item per thread
-     *     int thread_data = ...
-     *
-     *     // Compute exclusive warp-wide prefix max scans
-     *     WarpScan(temp_storage).ExclusiveScan(thread_data, thread_data, INT_MIN, cub::Max());
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_data across the block of threads is <tt>0, -1, 2, -3, ..., 126, -127</tt>.
-     * The corresponding output \p thread_data in the first warp would be
-     * <tt>INT_MIN, 0, 0, 2, ..., 28, 30</tt>, the output for the second warp would be <tt>30, 32, 32, 34, ..., 60, 62</tt>, etc.
-     *
-     * \tparam ScanOp     <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     */
-    template <typename ScanOp>
-    __device__ __forceinline__ void ExclusiveScan(
-        T               input,              ///< [in] Calling thread's input item.
-        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
-        T               identity,           ///< [in] Identity value
-        ScanOp          scan_op)            ///< [in] Binary scan operator
-    {
-        InternalWarpScan(temp_storage, warp_id, lane_id).ExclusiveScan(input, output, identity, scan_op);
-    }
-
-
-    /**
-     * \brief Computes an exclusive prefix scan using the specified binary scan functor in each logical warp.  Also provides every thread with the warp-wide \p warp_aggregate of all inputs.
-     *
-     * Supports non-commutative scan operators.
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates four concurrent warp-wide exclusive prefix max scans within a block of
-     * 128 threads (one per each of the 32-thread warps).
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize WarpScan for 4 warps on type int
-     *     typedef cub::WarpScan<int, 4> WarpScan;
-     *
-     *     // Allocate shared memory for WarpScan
-     *     __shared__ typename WarpScan::TempStorage temp_storage;
-     *
-     *     // Obtain one input item per thread
-     *     int thread_data = ...
-     *
-     *     // Compute exclusive warp-wide prefix max scans
-     *     WarpScan(temp_storage).ExclusiveScan(thread_data, thread_data, INT_MIN, cub::Max());
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_data across the block of threads is <tt>0, -1, 2, -3, ..., 126, -127</tt>.
-     * The corresponding output \p thread_data in the first warp would be
-     * <tt>INT_MIN, 0, 0, 2, ..., 28, 30</tt>, the output for the second warp would be <tt>30, 32, 32, 34, ..., 60, 62</tt>, etc.
-     * Furthermore, \p warp_aggregate would be assigned \p 30 for threads in the first warp, \p 62 for threads
-     * in the second warp, etc.
-     *
-     * \tparam ScanOp     <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     */
-    template <typename ScanOp>
-    __device__ __forceinline__ void ExclusiveScan(
-        T               input,              ///< [in] Calling thread's input item.
-        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
-        T               identity,           ///< [in] Identity value
-        ScanOp          scan_op,            ///< [in] Binary scan operator
-        T               &warp_aggregate)    ///< [out] Warp-wide aggregate reduction of input items.
-    {
-        InternalWarpScan(temp_storage, warp_id, lane_id).ExclusiveScan(input, output, identity, scan_op, warp_aggregate);
-    }
-
-
-    /**
-     * \brief Computes an exclusive prefix scan using the specified binary scan functor in each logical warp.  The call-back functor \p warp_prefix_op is invoked to provide the "seed" value that logically prefixes the warp's scan inputs.  Also provides every thread with the warp-wide \p warp_aggregate of all inputs.
-     *
-     * The \p warp_prefix_op functor must implement a member function <tt>T operator()(T warp_aggregate)</tt>.
-     * The functor's input parameter \p warp_aggregate is the same value also returned by the scan operation.
-     * The functor will be invoked by the entire warp of threads, however only the return value from
-     * <em>lane</em><sub>0</sub> is applied as the threadblock-wide prefix.  Can be stateful.
-     *
-     * Supports non-commutative scan operators.
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates a single thread block of 32 threads (one warp) that progressively
-     * computes an exclusive prefix max scan over multiple "tiles" of input using a
-     * prefix functor to maintain a running total between block-wide scans.  Each tile consists
-     * of 32 integer items that are partitioned across the warp.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * // A stateful callback functor that maintains a running prefix to be applied
-     * // during consecutive scan operations.
-     * struct WarpPrefixOp
-     * {
-     *     // Running prefix
-     *     int running_total;
-     *
-     *     // Constructor
-     *     __device__ WarpPrefixOp(int running_total) : running_total(running_total) {}
-     *
-     *     // Callback operator to be entered by the entire warp. Lane-0 is responsible
-     *     // for returning a value for seeding the warp-wide scan.
-     *     __device__ int operator()(int warp_aggregate)
-     *     {
-     *         int old_prefix = running_total;
-     *         running_total = (warp_aggregate > old_prefix) ? warp_aggregate : old_prefix;
-     *         return old_prefix;
-     *     }
-     * };
-     *
-     * __global__ void ExampleKernel(int *d_data, int num_items, ...)
-     * {
-     *     // Specialize WarpScan for one warp
-     *     typedef cub::WarpScan<int, 1> WarpScan;
-     *
-     *     // Allocate shared memory for WarpScan
-     *     __shared__ typename WarpScan::TempStorage temp_storage;
-     *
-     *     // Initialize running total
-     *     WarpPrefixOp prefix_op(INT_MIN);
-     *
-     *     // Have the warp iterate over segments of items
-     *     for (int block_offset = 0; block_offset < num_items; block_offset += 32)
-     *     {
-     *         // Load a segment of consecutive items
-     *         int thread_data = d_data[block_offset];
-     *
-     *         // Collectively compute the warp-wide exclusive prefix max scan
-     *         int warp_aggregate;
-     *         WarpScan(temp_storage).ExclusiveScan(
-     *             thread_data, thread_data, INT_MIN, cub::Max(), warp_aggregate, prefix_op);
-     *
-     *         // Store scanned items to output segment
-     *         d_data[block_offset] = thread_data;
-     *     }
-     * \endcode
-     * \par
-     * Suppose the input \p d_data is <tt>0, -1, 2, -3, 4, -5, ...</tt>.
-     * The corresponding output for the first segment will be <tt>INT_MIN, 0, 0, 2, ..., 28, 30</tt>.
-     * The output for the second segment will be <tt>30, 32, 32, 34, ..., 60, 62</tt>.  Furthermore,
-     * \p block_aggregate will be assigned \p 30 in all threads after the first scan, assigned \p 62 after the second
-     * scan, etc.
-     *
-     * \tparam ScanOp                       <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     * \tparam WarpPrefixOp                 <b>[inferred]</b> Call-back functor type having member <tt>T operator()(T warp_aggregate)</tt>
-     */
-    template <
-        typename ScanOp,
-        typename WarpPrefixOp>
-    __device__ __forceinline__ void ExclusiveScan(
-        T               input,              ///< [in] Calling thread's input item.
-        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
-        T               identity,           ///< [in] Identity value
-        ScanOp          scan_op,            ///< [in] Binary scan operator
-        T               &warp_aggregate,    ///< [out] <b>[<em>warp-lane</em><sub>0</sub> only]</b> Warp-wide aggregate reduction of input items (exclusive of the \p warp_prefix_op value).
-        WarpPrefixOp    &warp_prefix_op)    ///< [in-out] <b>[<em>warp-lane</em><sub>0</sub> only]</b> Call-back functor for specifying a warp-wide prefix to be applied to all inputs.
-    {
-        // Exclusive warp scan
-        ExclusiveScan(input, output, identity, scan_op, warp_aggregate);
-
-        // Compute warp-wide prefix from aggregate, then broadcast to other lanes
-        T prefix = warp_prefix_op(warp_aggregate);
-        prefix = InternalWarpScan(temp_storage, warp_id, lane_id).Broadcast(prefix, 0);
-
-        // Update output
-        output = (lane_id == 0) ?
-            prefix :
-            scan_op(prefix, output);
-    }
-
-
-    //@}  end member group
-    /******************************************************************//**
-     * \name Identityless exclusive prefix scans
-     *********************************************************************/
-    //@{
-
-
-    /**
-     * \brief Computes an exclusive prefix scan using the specified binary scan functor in each logical warp.  Because no identity value is supplied, the \p output computed for <em>warp-lane</em><sub>0</sub> is undefined.
-     *
-     * Supports non-commutative scan operators.
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates four concurrent warp-wide exclusive prefix max scans within a block of
-     * 128 threads (one per each of the 32-thread warps).
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize WarpScan for 4 warps on type int
-     *     typedef cub::WarpScan<int, 4> WarpScan;
-     *
-     *     // Allocate shared memory for WarpScan
-     *     __shared__ typename WarpScan::TempStorage temp_storage;
-     *
-     *     // Obtain one input item per thread
-     *     int thread_data = ...
-     *
-     *     // Compute exclusive warp-wide prefix max scans
-     *     WarpScan(temp_storage).ExclusiveScan(thread_data, thread_data, cub::Max());
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_data across the block of threads is <tt>0, -1, 2, -3, ..., 126, -127</tt>.
-     * The corresponding output \p thread_data in the first warp would be
-     * <tt>?, 0, 0, 2, ..., 28, 30</tt>, the output for the second warp would be <tt>?, 32, 32, 34, ..., 60, 62</tt>, etc.
-     * (The output \p thread_data in each warp lane0 is undefined.)
-     *
-     * \tparam ScanOp     <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     */
-    template <typename ScanOp>
-    __device__ __forceinline__ void ExclusiveScan(
-        T               input,              ///< [in] Calling thread's input item.
-        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
-        ScanOp          scan_op)            ///< [in] Binary scan operator
-    {
-        InternalWarpScan(temp_storage, warp_id, lane_id).ExclusiveScan(input, output, scan_op);
-    }
-
-
-    /**
-     * \brief Computes an exclusive prefix scan using the specified binary scan functor in each logical warp.  Because no identity value is supplied, the \p output computed for <em>warp-lane</em><sub>0</sub> is undefined.  Also provides every thread with the warp-wide \p warp_aggregate of all inputs.
-     *
-     * Supports non-commutative scan operators.
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates four concurrent warp-wide exclusive prefix max scans within a block of
-     * 128 threads (one per each of the 32-thread warps).
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * __global__ void ExampleKernel(...)
-     * {
-     *     // Specialize WarpScan for 4 warps on type int
-     *     typedef cub::WarpScan<int, 4> WarpScan;
-     *
-     *     // Allocate shared memory for WarpScan
-     *     __shared__ typename WarpScan::TempStorage temp_storage;
-     *
-     *     // Obtain one input item per thread
-     *     int thread_data = ...
-     *
-     *     // Compute exclusive warp-wide prefix max scans
-     *     WarpScan(temp_storage).ExclusiveScan(thread_data, thread_data, cub::Max());
-     *
-     * \endcode
-     * \par
-     * Suppose the set of input \p thread_data across the block of threads is <tt>0, -1, 2, -3, ..., 126, -127</tt>.
-     * The corresponding output \p thread_data in the first warp would be
-     * <tt>?, 0, 0, 2, ..., 28, 30</tt>, the output for the second warp would be <tt>?, 32, 32, 34, ..., 60, 62</tt>, etc.
-     * (The output \p thread_data in each warp lane0 is undefined.)  Furthermore, \p warp_aggregate would be assigned \p 30 for threads in the first warp, \p 62 for threads
-     * in the second warp, etc.
-     *
-     * \tparam ScanOp     <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     */
-    template <typename ScanOp>
-    __device__ __forceinline__ void ExclusiveScan(
-        T               input,              ///< [in] Calling thread's input item.
-        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
-        ScanOp          scan_op,            ///< [in] Binary scan operator
-        T               &warp_aggregate)    ///< [out] Warp-wide aggregate reduction of input items.
-    {
-        InternalWarpScan(temp_storage, warp_id, lane_id).ExclusiveScan(input, output, scan_op, warp_aggregate);
-    }
-
-
-    /**
-     * \brief Computes an exclusive prefix scan using the specified binary scan functor in each logical warp.  The \p warp_prefix_op value from thread-thread-lane<sub>0</sub> is applied to all scan outputs.  Also computes the warp-wide \p warp_aggregate of all inputs for thread-thread-lane<sub>0</sub>.
-     *
-     * The \p warp_prefix_op functor must implement a member function <tt>T operator()(T warp_aggregate)</tt>.
-     * The functor's input parameter \p warp_aggregate is the same value also returned by the scan operation.
-     * The functor will be invoked by the entire warp of threads, however only the return value from
-     * <em>lane</em><sub>0</sub> is applied as the threadblock-wide prefix.  Can be stateful.
-     *
-     * Supports non-commutative scan operators.
-     *
-     * \smemreuse
-     *
-     * The code snippet below illustrates a single thread block of 32 threads (one warp) that progressively
-     * computes an exclusive prefix max scan over multiple "tiles" of input using a
-     * prefix functor to maintain a running total between block-wide scans.  Each tile consists
-     * of 32 integer items that are partitioned across the warp.
-     * \par
-     * \code
-     * #include <cub/cub.cuh>
-     *
-     * // A stateful callback functor that maintains a running prefix to be applied
-     * // during consecutive scan operations.
-     * struct WarpPrefixOp
-     * {
-     *     // Running prefix
-     *     int running_total;
-     *
-     *     // Constructor
-     *     __device__ WarpPrefixOp(int running_total) : running_total(running_total) {}
-     *
-     *     // Callback operator to be entered by the entire warp. Lane-0 is responsible
-     *     // for returning a value for seeding the warp-wide scan.
-     *     __device__ int operator()(int warp_aggregate)
-     *     {
-     *         int old_prefix = running_total;
-     *         running_total = (warp_aggregate > old_prefix) ? warp_aggregate : old_prefix;
-     *         return old_prefix;
-     *     }
-     * };
-     *
-     * __global__ void ExampleKernel(int *d_data, int num_items, ...)
-     * {
-     *     // Specialize WarpScan for one warp
-     *     typedef cub::WarpScan<int, 1> WarpScan;
-     *
-     *     // Allocate shared memory for WarpScan
-     *     __shared__ typename WarpScan::TempStorage temp_storage;
-     *
-     *     // Initialize running total
-     *     WarpPrefixOp prefix_op(INT_MIN);
-     *
-     *     // Have the warp iterate over segments of items
-     *     for (int block_offset = 0; block_offset < num_items; block_offset += 32)
-     *     {
-     *         // Load a segment of consecutive items
-     *         int thread_data = d_data[block_offset];
-     *
-     *         // Collectively compute the warp-wide exclusive prefix max scan
-     *         int warp_aggregate;
-     *         WarpScan(temp_storage).ExclusiveScan(
-     *             thread_data, thread_data, INT_MIN, cub::Max(), warp_aggregate, prefix_op);
-     *
-     *         // Store scanned items to output segment
-     *         d_data[block_offset] = thread_data;
-     *     }
-     * \endcode
-     * \par
-     * Suppose the input \p d_data is <tt>0, -1, 2, -3, 4, -5, ...</tt>.
-     * The corresponding output for the first segment will be <tt>INT_MIN, 0, 0, 2, ..., 28, 30</tt>.
-     * The output for the second segment will be <tt>30, 32, 32, 34, ..., 60, 62</tt>.  Furthermore,
-     * \p block_aggregate will be assigned \p 30 in all threads after the first scan, assigned \p 62 after the second
-     * scan, etc.
-     *
-     * \tparam ScanOp                       <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
-     * \tparam WarpPrefixOp                 <b>[inferred]</b> Call-back functor type having member <tt>T operator()(T warp_aggregate)</tt>
-     */
-    template <
-        typename ScanOp,
-        typename WarpPrefixOp>
-    __device__ __forceinline__ void ExclusiveScan(
-        T               input,              ///< [in] Calling thread's input item.
-        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
-        ScanOp          scan_op,            ///< [in] Binary scan operator
-        T               &warp_aggregate,    ///< [out] <b>[<em>warp-lane</em><sub>0</sub> only]</b> Warp-wide aggregate reduction of input items (exclusive of the \p warp_prefix_op value).
-        WarpPrefixOp    &warp_prefix_op)    ///< [in-out] <b>[<em>warp-lane</em><sub>0</sub> only]</b> Call-back functor for specifying a warp-wide prefix to be applied to all inputs.
-    {
-        // Exclusive warp scan
-        ExclusiveScan(input, output, scan_op, warp_aggregate);
-
-        // Compute warp-wide prefix from aggregate, then broadcast to other lanes
-        T prefix = warp_prefix_op(warp_aggregate);
-        prefix = InternalWarpScan(temp_storage, warp_id, lane_id).Broadcast(prefix, 0);
-
-        // Update output with prefix
-        output = (lane_id == 0) ?
-            prefix :
-            scan_op(prefix, output);
-    }
-
-    //@}  end member group
-};
-
-/** @} */       // end group WarpModule
-
-}               // CUB namespace
-CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/algorithms/src/Kokkos_Random.hpp b/lib/kokkos/algorithms/src/Kokkos_Random.hpp
deleted file mode 100644
index 5b13b8cbe9..0000000000
--- a/lib/kokkos/algorithms/src/Kokkos_Random.hpp
+++ /dev/null
@@ -1,1551 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                             Kokkos
-//         Manycore Performance-Portable Multidimensional Arrays
-//
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-
-
-#include <Kokkos_Core.hpp>
-#ifdef KOKKOS_HAVE_CUDA
-#include <Kokkos_Cuda.hpp>
-#endif
-#include <cstdio>
-#include <cstdlib>
-#include <cmath>
-
-#ifndef KOKKOS_RANDOM_HPP
-#define KOKKOS_RANDOM_HPP
-
-// These generators are based on Vigna, Sebastiano (2014). "An experimental exploration of Marsaglia's xorshift generators, scrambled"
-// See: http://arxiv.org/abs/1402.6246
-
-namespace Kokkos {
-
-  /*Template functions to get equidistributed random numbers from a generator for a specific Scalar type
-
-       template<class Generator,Scalar>
-       struct rand{
-
-         //Max value returned by draw(Generator& gen)
-         KOKKOS_INLINE_FUNCTION
-         static Scalar max();
-
-         //Returns a value between zero and max()
-         KOKKOS_INLINE_FUNCTION
-         static Scalar draw(Generator& gen);
-
-         //Returns a value between zero and range()
-         //Note: for floating point values range can be larger than max()
-         KOKKOS_INLINE_FUNCTION
-         static Scalar draw(Generator& gen, const Scalar& range){}
-
-         //Return value between start and end
-         KOKKOS_INLINE_FUNCTION
-         static Scalar draw(Generator& gen, const Scalar& start, const Scalar& end);
-      };
-
-    The Random number generators themselves have two components a state-pool and the actual generator
-    A state-pool manages a number of generators, so that each active thread is able to grep its own.
-    This allows the generation of random numbers which are independent between threads. Note that
-    in contrast to CuRand none of the functions of the pool (or the generator) are collectives,
-    i.e. all functions can be called inside conditionals.
-
-    template<class Device>
-    class Pool {
-     public:
-      //The Kokkos device type
-      typedef Device device_type;
-      //The actual generator type
-      typedef Generator<Device> generator_type;
-
-      //Default constructor: does not initialize a pool
-      Pool();
-
-      //Initializing constructor: calls init(seed,Device_Specific_Number);
-      Pool(unsigned int seed);
-
-      //Intialize Pool with seed as a starting seed with a pool_size of num_states
-      //The Random_XorShift64 generator is used in serial to initialize all states,
-      //thus the intialization process is platform independent and deterministic.
-      void init(unsigned int seed, int num_states);
-
-      //Get a generator. This will lock one of the states, guaranteeing that each thread
-      //will have its private generator. Note: on Cuda getting a state involves atomics,
-      //and is thus not deterministic!
-      generator_type get_state();
-
-      //Give a state back to the pool. This unlocks the state, and writes the modified
-      //state of the generator back to the pool.
-      void free_state(generator_type gen);
-
-    }
-
-    template<class Device>
-    class Generator {
-     public:
-     //The Kokkos device type
-    typedef DeviceType device_type;
-
-    //Max return values of respective [X]rand[S]() functions
-    enum {MAX_URAND = 0xffffffffU};
-    enum {MAX_URAND64 = 0xffffffffffffffffULL-1};
-    enum {MAX_RAND = static_cast<int>(0xffffffffU/2)};
-    enum {MAX_RAND64 = static_cast<int64_t>(0xffffffffffffffffULL/2-1)};
-
-
-    //Init with a state and the idx with respect to pool. Note: in serial the
-    //Generator can be used by just giving it the necessary state arguments
-    KOKKOS_INLINE_FUNCTION
-    Generator (STATE_ARGUMENTS, int state_idx = 0);
-
-    //Draw a equidistributed uint32_t in the range (0,MAX_URAND]
-    KOKKOS_INLINE_FUNCTION
-    uint32_t urand();
-
-    //Draw a equidistributed uint64_t in the range (0,MAX_URAND64]
-    KOKKOS_INLINE_FUNCTION
-    uint64_t urand64();
-
-    //Draw a equidistributed uint32_t in the range (0,range]
-    KOKKOS_INLINE_FUNCTION
-    uint32_t urand(const uint32_t& range);
-
-    //Draw a equidistributed uint32_t in the range (start,end]
-    KOKKOS_INLINE_FUNCTION
-    uint32_t urand(const uint32_t& start, const uint32_t& end );
-
-    //Draw a equidistributed uint64_t in the range (0,range]
-    KOKKOS_INLINE_FUNCTION
-    uint64_t urand64(const uint64_t& range);
-
-    //Draw a equidistributed uint64_t in the range (start,end]
-    KOKKOS_INLINE_FUNCTION
-    uint64_t urand64(const uint64_t& start, const uint64_t& end );
-
-    //Draw a equidistributed int in the range (0,MAX_RAND]
-    KOKKOS_INLINE_FUNCTION
-    int rand();
-
-    //Draw a equidistributed int in the range (0,range]
-    KOKKOS_INLINE_FUNCTION
-    int rand(const int& range);
-
-    //Draw a equidistributed int in the range (start,end]
-    KOKKOS_INLINE_FUNCTION
-    int rand(const int& start, const int& end );
-
-    //Draw a equidistributed int64_t in the range (0,MAX_RAND64]
-    KOKKOS_INLINE_FUNCTION
-    int64_t rand64();
-
-    //Draw a equidistributed int64_t in the range (0,range]
-    KOKKOS_INLINE_FUNCTION
-    int64_t rand64(const int64_t& range);
-
-    //Draw a equidistributed int64_t in the range (start,end]
-    KOKKOS_INLINE_FUNCTION
-    int64_t rand64(const int64_t& start, const int64_t& end );
-
-    //Draw a equidistributed float in the range (0,1.0]
-    KOKKOS_INLINE_FUNCTION
-    float frand();
-
-    //Draw a equidistributed float in the range (0,range]
-    KOKKOS_INLINE_FUNCTION
-    float frand(const float& range);
-
-    //Draw a equidistributed float in the range (start,end]
-    KOKKOS_INLINE_FUNCTION
-    float frand(const float& start, const float& end );
-
-    //Draw a equidistributed double in the range (0,1.0]
-    KOKKOS_INLINE_FUNCTION
-    double drand();
-
-    //Draw a equidistributed double in the range (0,range]
-    KOKKOS_INLINE_FUNCTION
-    double drand(const double& range);
-
-    //Draw a equidistributed double in the range (start,end]
-    KOKKOS_INLINE_FUNCTION
-    double drand(const double& start, const double& end );
-
-    //Draw a standard normal distributed double
-    KOKKOS_INLINE_FUNCTION
-    double normal() ;
-
-    //Draw a normal distributed double with given mean and standard deviation
-    KOKKOS_INLINE_FUNCTION
-    double normal(const double& mean, const double& std_dev=1.0);
-    }
-
-    //Additional Functions:
-
-    //Fills view with random numbers in the range (0,range]
-    template<class ViewType, class PoolType>
-    void fill_random(ViewType view, PoolType pool, ViewType::value_type range);
-
-    //Fills view with random numbers in the range (start,end]
-    template<class ViewType, class PoolType>
-    void fill_random(ViewType view, PoolType pool,
-                     ViewType::value_type start, ViewType::value_type end);
-
-*/
-
-  template<class Generator, class Scalar>
-  struct rand;
-
-
-  template<class Generator>
-  struct rand<Generator,char> {
-
-    KOKKOS_INLINE_FUNCTION
-    static short max(){return 127;}
-    KOKKOS_INLINE_FUNCTION
-    static short draw(Generator& gen)
-                          {return short((gen.rand()&0xff+256)%256);}
-    KOKKOS_INLINE_FUNCTION
-    static short draw(Generator& gen, const char& range)
-                          {return char(gen.rand(range));}
-    KOKKOS_INLINE_FUNCTION
-    static short draw(Generator& gen, const char& start, const char& end)
-                          {return char(gen.rand(start,end));}
-
-  };
-
-  template<class Generator>
-  struct rand<Generator,short> {
-    KOKKOS_INLINE_FUNCTION
-    static short max(){return 32767;}
-    KOKKOS_INLINE_FUNCTION
-    static short draw(Generator& gen)
-                          {return short((gen.rand()&0xffff+65536)%32768);}
-    KOKKOS_INLINE_FUNCTION
-    static short draw(Generator& gen, const short& range)
-                          {return short(gen.rand(range));}
-    KOKKOS_INLINE_FUNCTION
-    static short draw(Generator& gen, const short& start, const short& end)
-                          {return short(gen.rand(start,end));}
-
-  };
-
-  template<class Generator>
-  struct rand<Generator,int> {
-    KOKKOS_INLINE_FUNCTION
-    static int max(){return Generator::MAX_RAND;}
-    KOKKOS_INLINE_FUNCTION
-    static int draw(Generator& gen)
-                          {return gen.rand();}
-    KOKKOS_INLINE_FUNCTION
-    static int draw(Generator& gen, const int& range)
-                          {return gen.rand(range);}
-    KOKKOS_INLINE_FUNCTION
-    static int draw(Generator& gen, const int& start, const int& end)
-                          {return gen.rand(start,end);}
-
-  };
-
-  template<class Generator>
-  struct rand<Generator,unsigned int> {
-    KOKKOS_INLINE_FUNCTION
-    static unsigned int max(){return Generator::MAX_URAND;}
-    KOKKOS_INLINE_FUNCTION
-    static unsigned int draw(Generator& gen)
-                          {return gen.urand();}
-    KOKKOS_INLINE_FUNCTION
-    static unsigned int draw(Generator& gen, const unsigned int& range)
-                          {return gen.urand(range);}
-    KOKKOS_INLINE_FUNCTION
-    static unsigned int draw(Generator& gen, const unsigned int& start, const unsigned int& end)
-                          {return gen.urand(start,end);}
-
-  };
-
-  template<class Generator>
-  struct rand<Generator,int64_t> {
-    KOKKOS_INLINE_FUNCTION
-    static int64_t max(){return Generator::MAX_RAND64;}
-    KOKKOS_INLINE_FUNCTION
-    static int64_t draw(Generator& gen)
-                          {return gen.rand64();}
-    KOKKOS_INLINE_FUNCTION
-    static int64_t draw(Generator& gen, const int64_t& range)
-                          {return gen.rand64(range);}
-    KOKKOS_INLINE_FUNCTION
-    static int64_t draw(Generator& gen, const int64_t& start, const int64_t& end)
-                          {return gen.rand64(start,end);}
-
-  };
-
-  template<class Generator>
-  struct rand<Generator,uint64_t> {
-    KOKKOS_INLINE_FUNCTION
-    static uint64_t max(){return Generator::MAX_URAND64;}
-    KOKKOS_INLINE_FUNCTION
-    static uint64_t draw(Generator& gen)
-                          {return gen.urand64();}
-    KOKKOS_INLINE_FUNCTION
-    static uint64_t draw(Generator& gen, const uint64_t& range)
-                          {return gen.urand64(range);}
-    KOKKOS_INLINE_FUNCTION
-    static uint64_t draw(Generator& gen, const uint64_t& start, const uint64_t& end)
-                          {return gen.urand64(start,end);}
-
-  };
-
-  template<class Generator>
-  struct rand<Generator,float> {
-    KOKKOS_INLINE_FUNCTION
-    static float max(){return 1.0f;}
-    KOKKOS_INLINE_FUNCTION
-    static float draw(Generator& gen)
-                          {return gen.frand();}
-    KOKKOS_INLINE_FUNCTION
-    static float draw(Generator& gen, const float& range)
-                          {return gen.frand(range);}
-    KOKKOS_INLINE_FUNCTION
-    static float draw(Generator& gen, const float& start, const float& end)
-                          {return gen.frand(start,end);}
-
-  };
-
-  template<class Generator>
-  struct rand<Generator,double> {
-    KOKKOS_INLINE_FUNCTION
-    static double max(){return 1.0;}
-    KOKKOS_INLINE_FUNCTION
-    static double draw(Generator& gen)
-                          {return gen.drand();}
-    KOKKOS_INLINE_FUNCTION
-    static double draw(Generator& gen, const double& range)
-                          {return gen.drand(range);}
-    KOKKOS_INLINE_FUNCTION
-    static double draw(Generator& gen, const double& start, const double& end)
-                          {return gen.drand(start,end);}
-
-  };
-
-  template<class DeviceType>
-  class Random_XorShift64_Pool;
-
-  template<class DeviceType>
-  class Random_XorShift64 {
-  private:
-    uint64_t state_;
-    const int state_idx_;
-    friend class Random_XorShift64_Pool<DeviceType>;
-  public:
-
-    typedef DeviceType device_type;
-
-    enum {MAX_URAND = 0xffffffffU};
-    enum {MAX_URAND64 = 0xffffffffffffffffULL-1};
-    enum {MAX_RAND = static_cast<int>(0xffffffff/2)};
-    enum {MAX_RAND64 = static_cast<int64_t>(0xffffffffffffffffLL/2-1)};
-
-    KOKKOS_INLINE_FUNCTION
-    Random_XorShift64 (uint64_t state, int state_idx = 0)
-     : state_(state),state_idx_(state_idx){}
-
-    KOKKOS_INLINE_FUNCTION
-    uint32_t urand() {
-      state_ ^= state_ >> 12;
-      state_ ^= state_ << 25;
-      state_ ^= state_ >> 27;
-
-      uint64_t tmp = state_ * 2685821657736338717ULL;
-      tmp = tmp>>16;
-      return static_cast<uint32_t>(tmp&MAX_URAND);
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    uint64_t urand64() {
-      state_ ^= state_ >> 12;
-      state_ ^= state_ << 25;
-      state_ ^= state_ >> 27;
-      return (state_ * 2685821657736338717ULL) - 1;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    uint32_t urand(const uint32_t& range) {
-      const uint32_t max_val = (MAX_URAND/range)*range;
-      uint32_t tmp = urand();
-      while(tmp>=max_val)
-        tmp = urand();
-      return tmp%range;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    uint32_t urand(const uint32_t& start, const uint32_t& end ) {
-      return urand(end-start)+start;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    uint64_t urand64(const uint64_t& range) {
-      const uint64_t max_val = (MAX_URAND64/range)*range;
-      uint64_t tmp = urand64();
-      while(tmp>=max_val)
-        tmp = urand64();
-      return tmp%range;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    uint64_t urand64(const uint64_t& start, const uint64_t& end ) {
-      return urand64(end-start)+start;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    int rand() {
-      return static_cast<int>(urand()/2);
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    int rand(const int& range) {
-      const int max_val = (MAX_RAND/range)*range;
-      int tmp = rand();
-      while(tmp>=max_val)
-        tmp = rand();
-      return tmp%range;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    int rand(const int& start, const int& end ) {
-      return rand(end-start)+start;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    int64_t rand64() {
-      return static_cast<int64_t>(urand64()/2);
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    int64_t rand64(const int64_t& range) {
-      const int64_t max_val = (MAX_RAND64/range)*range;
-      int64_t tmp = rand64();
-      while(tmp>=max_val)
-        tmp = rand64();
-      return tmp%range;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    int64_t rand64(const int64_t& start, const int64_t& end ) {
-      return rand64(end-start)+start;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    float frand() {
-      return 1.0f * urand64()/MAX_URAND64;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    float frand(const float& range) {
-      return range * urand64()/MAX_URAND64;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    float frand(const float& start, const float& end ) {
-      return frand(end-start)+start;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    double drand() {
-      return 1.0 * urand64()/MAX_URAND64;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    double drand(const double& range) {
-      return range * urand64()/MAX_URAND64;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    double drand(const double& start, const double& end ) {
-      return drand(end-start)+start;
-    }
-
-    //Marsaglia polar method for drawing a standard normal distributed random number
-    KOKKOS_INLINE_FUNCTION
-    double normal() {
-      double S = 2.0;
-      double U;
-      while(S>=1.0) {
-        U = drand();
-        const double V = drand();
-        S = U*U+V*V;
-      }
-      return U*sqrt(-2.0*log(S)/S);
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    double normal(const double& mean, const double& std_dev=1.0) {
-      return mean + normal()*std_dev;
-    }
-
-  };
-
-  template<class DeviceType = Kokkos::DefaultExecutionSpace>
-  class Random_XorShift64_Pool {
-  private:
-    typedef View<int*,DeviceType> lock_type;
-    typedef View<uint64_t*,DeviceType> state_data_type;
-    lock_type locks_;
-    state_data_type state_;
-    int num_states_;
-
-  public:
-    typedef Random_XorShift64<DeviceType> generator_type;
-    typedef DeviceType device_type;
-
-    Random_XorShift64_Pool() {
-      num_states_ = 0;
-    }
-    Random_XorShift64_Pool(unsigned int seed) {
-      num_states_ = 0;
-      init(seed,DeviceType::max_hardware_threads());
-    }
-
-    void init(unsigned int seed, int num_states) {
-      num_states_ = num_states;
-
-      locks_ = lock_type("Kokkos::Random_XorShift64::locks",num_states_);
-      state_ = state_data_type("Kokkos::Random_XorShift64::state",num_states_);
-
-      typename state_data_type::HostMirror h_state = create_mirror_view(state_);
-      typename lock_type::HostMirror h_lock = create_mirror_view(locks_);
-
-      Random_XorShift64<Kokkos::Serial> gen(seed,0);
-      for(int i = 0; i < 17; i++)
-        gen.rand();
-      for(int i = 0; i < num_states_; i++) {
-        int n1 = gen.rand();
-        int n2 = gen.rand();
-        int n3 = gen.rand();
-        int n4 = gen.rand();
-        h_state(i) = (((static_cast<uint64_t>(n1)) & 0xffff)<<00) |
-                     (((static_cast<uint64_t>(n2)) & 0xffff)<<16) |
-                     (((static_cast<uint64_t>(n3)) & 0xffff)<<32) |
-                     (((static_cast<uint64_t>(n4)) & 0xffff)<<48);
-        h_lock(i) = 0;
-      }
-      deep_copy(state_,h_state);
-      deep_copy(locks_,h_lock);
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    Random_XorShift64<DeviceType> get_state() const {
-      const int i = DeviceType::hardware_thread_id();;
-      return Random_XorShift64<DeviceType>(state_(i),i);
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    void free_state(const Random_XorShift64<DeviceType>& state) const {
-      state_(state.state_idx_) = state.state_;
-    }
-  };
-
-
-  template<class DeviceType>
-  class Random_XorShift1024_Pool;
-
-  template<class DeviceType>
-  class Random_XorShift1024 {
-  private:
-    int p_;
-    const int state_idx_;
-    uint64_t state_[16];
-    friend class Random_XorShift1024_Pool<DeviceType>;
-  public:
-
-    typedef DeviceType device_type;
-
-    enum {MAX_URAND = 0xffffffffU};
-    enum {MAX_URAND64 = 0xffffffffffffffffULL-1};
-    enum {MAX_RAND = static_cast<int>(0xffffffffU/2)};
-    enum {MAX_RAND64 = static_cast<int64_t>(0xffffffffffffffffULL/2-1)};
-
-    KOKKOS_INLINE_FUNCTION
-    Random_XorShift1024 (uint64_t* state, int p, int state_idx = 0):
-      p_(p),state_idx_(state_idx){
-      for(int i=0 ; i<16; i++)
-        state_[i] = state[i];
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    uint32_t urand() {
-      uint64_t state_0 = state_[ p_ ];
-      uint64_t state_1 = state_[ p_ = ( p_ + 1 ) & 15 ];
-      state_1 ^= state_1 << 31;
-      state_1 ^= state_1 >> 11;
-      state_0 ^= state_0 >> 30;
-      uint64_t tmp = ( state_[ p_ ] = state_0 ^ state_1 ) * 1181783497276652981ULL;
-      tmp = tmp>>16;
-      return static_cast<uint32_t>(tmp&MAX_URAND);
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    uint64_t urand64() {
-      uint64_t state_0 = state_[ p_ ];
-      uint64_t state_1 = state_[ p_ = ( p_ + 1 ) & 15 ];
-      state_1 ^= state_1 << 31;
-      state_1 ^= state_1 >> 11;
-      state_0 ^= state_0 >> 30;
-      return (( state_[ p_ ] = state_0 ^ state_1 ) * 1181783497276652981LL) - 1;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    uint32_t urand(const uint32_t& range) {
-      const uint32_t max_val = (MAX_URAND/range)*range;
-      uint32_t tmp = urand();
-      while(tmp>=max_val)
-        tmp = urand();
-      return tmp%range;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    uint32_t urand(const uint32_t& start, const uint32_t& end ) {
-      return urand(end-start)+start;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    uint64_t urand64(const uint64_t& range) {
-      const uint64_t max_val = (MAX_URAND64/range)*range;
-      uint64_t tmp = urand64();
-      while(tmp>=max_val)
-        tmp = urand64();
-      return tmp%range;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    uint64_t urand64(const uint64_t& start, const uint64_t& end ) {
-      return urand64(end-start)+start;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    int rand() {
-      return static_cast<int>(urand()/2);
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    int rand(const int& range) {
-      const int max_val = (MAX_RAND/range)*range;
-      int tmp = rand();
-      while(tmp>=max_val)
-        tmp = rand();
-      return tmp%range;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    int rand(const int& start, const int& end ) {
-      return rand(end-start)+start;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    int64_t rand64() {
-      return static_cast<int64_t>(urand64()/2);
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    int64_t rand64(const int64_t& range) {
-      const int64_t max_val = (MAX_RAND64/range)*range;
-      int64_t tmp = rand64();
-      while(tmp>=max_val)
-        tmp = rand64();
-      return tmp%range;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    int64_t rand64(const int64_t& start, const int64_t& end ) {
-      return rand64(end-start)+start;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    float frand() {
-      return 1.0f * urand64()/MAX_URAND64;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    float frand(const float& range) {
-      return range * urand64()/MAX_URAND64;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    float frand(const float& start, const float& end ) {
-      return frand(end-start)+start;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    double drand() {
-      return 1.0 * urand64()/MAX_URAND64;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    double drand(const double& range) {
-      return range * urand64()/MAX_URAND64;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    double drand(const double& start, const double& end ) {
-      return frand(end-start)+start;
-    }
-
-    //Marsaglia polar method for drawing a standard normal distributed random number
-    KOKKOS_INLINE_FUNCTION
-    double normal() {
-      double S = 2.0;
-      double U;
-      while(S>=1.0) {
-        U = drand();
-        const double V = drand();
-        S = U*U+V*V;
-      }
-      return U*sqrt(-2.0*log(S)/S);
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    double normal(const double& mean, const double& std_dev=1.0) {
-      return mean + normal()*std_dev;
-    }
-  };
-
-
-  template<class DeviceType = Kokkos::Impl::ActiveExecutionMemorySpace::execution_space >
-  class Random_XorShift1024_Pool {
-  private:
-    typedef View<int*,DeviceType> int_view_type;
-    typedef View<uint64_t*[16],DeviceType> state_data_type;
-
-    int_view_type locks_;
-    state_data_type state_;
-    int_view_type p_;
-    int num_states_;
-
-  public:
-    typedef Random_XorShift1024<DeviceType> generator_type;
-
-    typedef DeviceType device_type;
-
-    Random_XorShift1024_Pool() {
-      num_states_ = 0;
-    }
-
-    inline
-    Random_XorShift1024_Pool(unsigned int seed){
-      num_states_ = 0;
-      init(seed,DeviceType::max_hardware_threads());
-    }
-
-    inline
-    void init(unsigned int seed, int num_states) {
-      num_states_ = num_states;
-
-      locks_ = int_view_type("Kokkos::Random_XorShift1024::locks",num_states_);
-      state_ = state_data_type("Kokkos::Random_XorShift1024::state",num_states_);
-      p_ = int_view_type("Kokkos::Random_XorShift1024::p",num_states_);
-
-      typename state_data_type::HostMirror h_state = create_mirror_view(state_);
-      typename int_view_type::HostMirror h_lock = create_mirror_view(locks_);
-      typename int_view_type::HostMirror h_p = create_mirror_view(p_);
-      Random_XorShift64<Kokkos::Serial> gen(seed,0);
-      for(int i = 0; i < 17; i++)
-        gen.rand();
-      for(int i = 0; i < num_states_; i++) {
-        for(int j = 0; j < 16 ; j++) {
-          int n1 = gen.rand();
-          int n2 = gen.rand();
-          int n3 = gen.rand();
-          int n4 = gen.rand();
-          h_state(i,j) = (((static_cast<uint64_t>(n1)) & 0xffff)<<00) |
-                         (((static_cast<uint64_t>(n2)) & 0xffff)<<16) |
-                         (((static_cast<uint64_t>(n3)) & 0xffff)<<32) |
-                         (((static_cast<uint64_t>(n4)) & 0xffff)<<48);
-        }
-        h_p(i) = 0;
-        h_lock(i) = 0;
-      }
-      deep_copy(state_,h_state);
-      deep_copy(locks_,h_lock);
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    Random_XorShift1024<DeviceType> get_state() const {
-      const int i = DeviceType::hardware_thread_id();
-      return Random_XorShift1024<DeviceType>(&state_(i,0),p_(i),i);
-    };
-
-    KOKKOS_INLINE_FUNCTION
-    void free_state(const Random_XorShift1024<DeviceType>& state) const {
-      for(int i = 0; i<16; i++)
-        state_(state.state_idx_,i) = state.state_[i];
-      p_(state.state_idx_) = state.p_;
-    }
-  };
-
-#if defined(KOKKOS_HAVE_CUDA) && defined(__CUDACC__)
-
-  template<>
-  class Random_XorShift1024<Kokkos::Cuda> {
-  private:
-    int p_;
-    const int state_idx_;
-    uint64_t* state_;
-    friend class Random_XorShift1024_Pool<Kokkos::Cuda>;
-  public:
-
-    typedef Kokkos::Cuda device_type;
-
-    enum {MAX_URAND = 0xffffffffU};
-    enum {MAX_URAND64 = 0xffffffffffffffffULL-1};
-    enum {MAX_RAND = static_cast<int>(0xffffffffU/2)};
-    enum {MAX_RAND64 = static_cast<int64_t>(0xffffffffffffffffULL/2-1)};
-
-    KOKKOS_INLINE_FUNCTION
-    Random_XorShift1024 (uint64_t* state, int p, int state_idx = 0):
-      p_(p),state_idx_(state_idx),state_(state){
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    uint32_t urand() {
-      uint64_t state_0 = state_[ p_ ];
-      uint64_t state_1 = state_[ p_ = ( p_ + 1 ) & 15 ];
-      state_1 ^= state_1 << 31;
-      state_1 ^= state_1 >> 11;
-      state_0 ^= state_0 >> 30;
-      uint64_t tmp = ( state_[ p_ ] = state_0 ^ state_1 ) * 1181783497276652981ULL;
-      tmp = tmp>>16;
-      return static_cast<uint32_t>(tmp&MAX_URAND);
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    uint64_t urand64() {
-      uint64_t state_0 = state_[ p_ ];
-      uint64_t state_1 = state_[ p_ = ( p_ + 1 ) & 15 ];
-      state_1 ^= state_1 << 31;
-      state_1 ^= state_1 >> 11;
-      state_0 ^= state_0 >> 30;
-      return (( state_[ p_ ] = state_0 ^ state_1 ) * 1181783497276652981LL) - 1;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    uint32_t urand(const uint32_t& range) {
-      const uint32_t max_val = (MAX_URAND/range)*range;
-      uint32_t tmp = urand();
-      while(tmp>=max_val)
-        urand();
-      return tmp%range;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    uint32_t urand(const uint32_t& start, const uint32_t& end ) {
-      return urand(end-start)+start;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    uint64_t urand64(const uint64_t& range) {
-      const uint64_t max_val = (MAX_URAND64/range)*range;
-      uint64_t tmp = urand64();
-      while(tmp>=max_val)
-        urand64();
-      return tmp%range;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    uint64_t urand64(const uint64_t& start, const uint64_t& end ) {
-      return urand64(end-start)+start;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    int rand() {
-      return static_cast<int>(urand()/2);
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    int rand(const int& range) {
-      const int max_val = (MAX_RAND/range)*range;
-      int tmp = rand();
-      while(tmp>=max_val)
-        rand();
-      return tmp%range;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    int rand(const int& start, const int& end ) {
-      return rand(end-start)+start;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    int64_t rand64() {
-      return static_cast<int64_t>(urand64()/2);
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    int64_t rand64(const int64_t& range) {
-      const int64_t max_val = (MAX_RAND64/range)*range;
-      int64_t tmp = rand64();
-      while(tmp>=max_val)
-        rand64();
-      return tmp%range;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    int64_t rand64(const int64_t& start, const int64_t& end ) {
-      return rand64(end-start)+start;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    float frand() {
-      return 1.0f * urand64()/MAX_URAND64;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    float frand(const float& range) {
-      return range * urand64()/MAX_URAND64;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    float frand(const float& start, const float& end ) {
-      return frand(end-start)+start;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    double drand() {
-      return 1.0 * urand64()/MAX_URAND64;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    double drand(const double& range) {
-      return range * urand64()/MAX_URAND64;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    double drand(const double& start, const double& end ) {
-      return frand(end-start)+start;
-    }
-
-    //Marsaglia polar method for drawing a standard normal distributed random number
-    KOKKOS_INLINE_FUNCTION
-    double normal() {
-      double S = 2.0;
-      double U;
-      while(S>=1.0) {
-        U = drand();
-        const double V = drand();
-        S = U*U+V*V;
-      }
-      return U*sqrt(-2.0*log(S)/S);
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    double normal(const double& mean, const double& std_dev=1.0) {
-      return mean + normal()*std_dev;
-    }
-  };
-
-template<>
-inline
-Random_XorShift64_Pool<Kokkos::Cuda>::Random_XorShift64_Pool(unsigned int seed) {
-  num_states_ = 0;
-  init(seed,4*32768);
-}
-
-template<>
-KOKKOS_INLINE_FUNCTION
-Random_XorShift64<Kokkos::Cuda> Random_XorShift64_Pool<Kokkos::Cuda>::get_state() const {
-#ifdef __CUDA_ARCH__
-  const int i_offset = (threadIdx.x*blockDim.y + threadIdx.y)*blockDim.z+threadIdx.z;
-  int i = ((blockIdx.x*gridDim.y+blockIdx.y)*gridDim.z + blockIdx.z) *
-           blockDim.x*blockDim.y*blockDim.z + i_offset;
-  while(Kokkos::atomic_compare_exchange(&locks_(i),0,1)) {
-      i+=blockDim.x*blockDim.y*blockDim.z;
-      if(i>=num_states_) {i = i_offset;}
-  }
-
-  return Random_XorShift64<Kokkos::Cuda>(state_(i),i);
-#else
-  return Random_XorShift64<Kokkos::Cuda>(state_(0),0);
-#endif
-}
-
-template<>
-KOKKOS_INLINE_FUNCTION
-void Random_XorShift64_Pool<Kokkos::Cuda>::free_state(const Random_XorShift64<Kokkos::Cuda> &state) const {
-#ifdef __CUDA_ARCH__
-  state_(state.state_idx_) = state.state_;
-  locks_(state.state_idx_) = 0;
-  return;
-#endif
-}
-
-
-template<>
-inline
-Random_XorShift1024_Pool<Kokkos::Cuda>::Random_XorShift1024_Pool(unsigned int seed) {
-  num_states_ = 0;
-  init(seed,4*32768);
-}
-
-template<>
-KOKKOS_INLINE_FUNCTION
-Random_XorShift1024<Kokkos::Cuda> Random_XorShift1024_Pool<Kokkos::Cuda>::get_state() const {
-#ifdef __CUDA_ARCH__
-  const int i_offset = (threadIdx.x*blockDim.y + threadIdx.y)*blockDim.z+threadIdx.z;
-  int i = ((blockIdx.x*gridDim.y+blockIdx.y)*gridDim.z + blockIdx.z) *
-           blockDim.x*blockDim.y*blockDim.z + i_offset;
-  while(Kokkos::atomic_compare_exchange(&locks_(i),0,1)) {
-      i+=blockDim.x*blockDim.y*blockDim.z;
-      if(i>=num_states_) {i = i_offset;}
-  }
-
-  return Random_XorShift1024<Kokkos::Cuda>(&state_(i,0), p_(i), i);
-#else
-  return Random_XorShift1024<Kokkos::Cuda>(&state_(0,0), p_(0), 0);
-#endif
-}
-
-template<>
-KOKKOS_INLINE_FUNCTION
-void Random_XorShift1024_Pool<Kokkos::Cuda>::free_state(const Random_XorShift1024<Kokkos::Cuda> &state) const {
-#ifdef __CUDA_ARCH__
-  for(int i=0; i<16; i++)
-    state_(state.state_idx_,i) = state.state_[i];
-  locks_(state.state_idx_) = 0;
-  return;
-#endif
-}
-
-
-#endif
-
-
-
-template<class ViewType, class RandomPool, int loops, int rank>
-struct fill_random_functor_range;
-template<class ViewType, class RandomPool, int loops, int rank>
-struct fill_random_functor_begin_end;
-
-template<class ViewType, class RandomPool, int loops>
-struct fill_random_functor_range<ViewType,RandomPool,loops,1>{
-  typedef typename ViewType::device_type device_type;
-  ViewType a;
-  RandomPool rand_pool;
-  typename ViewType::const_value_type range;
-
-  typedef rand<typename RandomPool::generator_type, typename ViewType::non_const_value_type> Rand;
-
-  fill_random_functor_range(ViewType a_, RandomPool rand_pool_,
-      typename ViewType::const_value_type range_):
-    a(a_),rand_pool(rand_pool_),range(range_) {}
-
-  KOKKOS_INLINE_FUNCTION
-  void operator() (unsigned int i) const {
-    typename RandomPool::generator_type gen = rand_pool.get_state();
-    for(unsigned int j=0;j<loops;j++) {
-      const uint64_t idx = i*loops+j;
-      if(idx<a.dimension_0())
-        a(idx) = Rand::draw(gen,range);
-    }
-    rand_pool.free_state(gen);
-  }
-};
-
-template<class ViewType, class RandomPool, int loops>
-struct fill_random_functor_range<ViewType,RandomPool,loops,2>{
-  typedef typename ViewType::device_type device_type;
-  ViewType a;
-  RandomPool rand_pool;
-  typename ViewType::const_value_type range;
-
-  typedef rand<typename RandomPool::generator_type, typename ViewType::non_const_value_type> Rand;
-
-  fill_random_functor_range(ViewType a_, RandomPool rand_pool_,
-      typename ViewType::const_value_type range_):
-    a(a_),rand_pool(rand_pool_),range(range_) {}
-
-  KOKKOS_INLINE_FUNCTION
-  void operator() (unsigned int i) const {
-    typename RandomPool::generator_type gen = rand_pool.get_state();
-    for(unsigned int j=0;j<loops;j++) {
-      const uint64_t idx = i*loops+j;
-      if(idx<a.dimension_0()) {
-        for(unsigned int k=0;k<a.dimension_1();k++)
-          a(idx,k) = Rand::draw(gen,range);
-      }
-    }
-    rand_pool.free_state(gen);
-  }
-};
-
-
-template<class ViewType, class RandomPool, int loops>
-struct fill_random_functor_range<ViewType,RandomPool,loops,3>{
-  typedef typename ViewType::device_type device_type;
-  ViewType a;
-  RandomPool rand_pool;
-  typename ViewType::const_value_type range;
-
-  typedef rand<typename RandomPool::generator_type, typename ViewType::non_const_value_type> Rand;
-
-  fill_random_functor_range(ViewType a_, RandomPool rand_pool_,
-      typename ViewType::const_value_type range_):
-    a(a_),rand_pool(rand_pool_),range(range_) {}
-
-  KOKKOS_INLINE_FUNCTION
-  void operator() (unsigned int i) const {
-    typename RandomPool::generator_type gen = rand_pool.get_state();
-    for(unsigned int j=0;j<loops;j++) {
-      const uint64_t idx = i*loops+j;
-      if(idx<a.dimension_0()) {
-        for(unsigned int k=0;k<a.dimension_1();k++)
-          for(unsigned int l=0;l<a.dimension_2();l++)
-            a(idx,k,l) = Rand::draw(gen,range);
-      }
-    }
-    rand_pool.free_state(gen);
-  }
-};
-
-template<class ViewType, class RandomPool, int loops>
-struct fill_random_functor_range<ViewType,RandomPool,loops,4>{
-  typedef typename ViewType::device_type device_type;
-  ViewType a;
-  RandomPool rand_pool;
-  typename ViewType::const_value_type range;
-
-  typedef rand<typename RandomPool::generator_type, typename ViewType::non_const_value_type> Rand;
-
-  fill_random_functor_range(ViewType a_, RandomPool rand_pool_,
-      typename ViewType::const_value_type range_):
-    a(a_),rand_pool(rand_pool_),range(range_) {}
-
-  KOKKOS_INLINE_FUNCTION
-  void operator() (unsigned int i) const {
-    typename RandomPool::generator_type gen = rand_pool.get_state();
-    for(unsigned int j=0;j<loops;j++) {
-      const uint64_t idx = i*loops+j;
-      if(idx<a.dimension_0()) {
-        for(unsigned int k=0;k<a.dimension_1();k++)
-          for(unsigned int l=0;l<a.dimension_2();l++)
-            for(unsigned int m=0;m<a.dimension_3();m++)
-              a(idx,k,l,m) = Rand::draw(gen,range);
-      }
-    }
-    rand_pool.free_state(gen);
-  }
-};
-
-template<class ViewType, class RandomPool, int loops>
-struct fill_random_functor_range<ViewType,RandomPool,loops,5>{
-  typedef typename ViewType::device_type device_type;
-  ViewType a;
-  RandomPool rand_pool;
-  typename ViewType::const_value_type range;
-
-  typedef rand<typename RandomPool::generator_type, typename ViewType::non_const_value_type> Rand;
-
-  fill_random_functor_range(ViewType a_, RandomPool rand_pool_,
-      typename ViewType::const_value_type range_):
-    a(a_),rand_pool(rand_pool_),range(range_) {}
-
-  KOKKOS_INLINE_FUNCTION
-  void operator() (unsigned int i) const {
-    typename RandomPool::generator_type gen = rand_pool.get_state();
-    for(unsigned int j=0;j<loops;j++) {
-      const uint64_t idx = i*loops+j;
-      if(idx<a.dimension_0()) {
-        for(unsigned int k=0;k<a.dimension_1();k++)
-          for(unsigned int l=0;l<a.dimension_2();l++)
-            for(unsigned int m=0;m<a.dimension_3();m++)
-              for(unsigned int n=0;n<a.dimension_4();n++)
-              a(idx,k,l,m,n) = Rand::draw(gen,range);
-      }
-    }
-    rand_pool.free_state(gen);
-  }
-};
-
-template<class ViewType, class RandomPool, int loops>
-struct fill_random_functor_range<ViewType,RandomPool,loops,6>{
-  typedef typename ViewType::device_type device_type;
-  ViewType a;
-  RandomPool rand_pool;
-  typename ViewType::const_value_type range;
-
-  typedef rand<typename RandomPool::generator_type, typename ViewType::non_const_value_type> Rand;
-
-  fill_random_functor_range(ViewType a_, RandomPool rand_pool_,
-      typename ViewType::const_value_type range_):
-    a(a_),rand_pool(rand_pool_),range(range_) {}
-
-  KOKKOS_INLINE_FUNCTION
-  void operator() (unsigned int i) const {
-    typename RandomPool::generator_type gen = rand_pool.get_state();
-    for(unsigned int j=0;j<loops;j++) {
-      const uint64_t idx = i*loops+j;
-      if(idx<a.dimension_0()) {
-        for(unsigned int k=0;k<a.dimension_1();k++)
-          for(unsigned int l=0;l<a.dimension_2();l++)
-            for(unsigned int m=0;m<a.dimension_3();m++)
-              for(unsigned int n=0;n<a.dimension_4();n++)
-                for(unsigned int o=0;o<a.dimension_5();o++)
-              a(idx,k,l,m,n,o) = Rand::draw(gen,range);
-      }
-    }
-    rand_pool.free_state(gen);
-  }
-};
-
-template<class ViewType, class RandomPool, int loops>
-struct fill_random_functor_range<ViewType,RandomPool,loops,7>{
-  typedef typename ViewType::device_type device_type;
-  ViewType a;
-  RandomPool rand_pool;
-  typename ViewType::const_value_type range;
-
-  typedef rand<typename RandomPool::generator_type, typename ViewType::non_const_value_type> Rand;
-
-  fill_random_functor_range(ViewType a_, RandomPool rand_pool_,
-      typename ViewType::const_value_type range_):
-    a(a_),rand_pool(rand_pool_),range(range_) {}
-
-  KOKKOS_INLINE_FUNCTION
-  void operator() (unsigned int i) const {
-    typename RandomPool::generator_type gen = rand_pool.get_state();
-    for(unsigned int j=0;j<loops;j++) {
-      const uint64_t idx = i*loops+j;
-      if(idx<a.dimension_0()) {
-        for(unsigned int k=0;k<a.dimension_1();k++)
-          for(unsigned int l=0;l<a.dimension_2();l++)
-            for(unsigned int m=0;m<a.dimension_3();m++)
-              for(unsigned int n=0;n<a.dimension_4();n++)
-                for(unsigned int o=0;o<a.dimension_5();o++)
-                  for(unsigned int p=0;p<a.dimension_6();p++)
-              a(idx,k,l,m,n,o,p) = Rand::draw(gen,range);
-      }
-    }
-    rand_pool.free_state(gen);
-  }
-};
-
-template<class ViewType, class RandomPool, int loops>
-struct fill_random_functor_range<ViewType,RandomPool,loops,8>{
-  typedef typename ViewType::device_type device_type;
-  ViewType a;
-  RandomPool rand_pool;
-  typename ViewType::const_value_type range;
-
-  typedef rand<typename RandomPool::generator_type, typename ViewType::non_const_value_type> Rand;
-
-  fill_random_functor_range(ViewType a_, RandomPool rand_pool_,
-      typename ViewType::const_value_type range_):
-    a(a_),rand_pool(rand_pool_),range(range_) {}
-
-  KOKKOS_INLINE_FUNCTION
-  void operator() (unsigned int i) const {
-    typename RandomPool::generator_type gen = rand_pool.get_state();
-    for(unsigned int j=0;j<loops;j++) {
-      const uint64_t idx = i*loops+j;
-      if(idx<a.dimension_0()) {
-        for(unsigned int k=0;k<a.dimension_1();k++)
-          for(unsigned int l=0;l<a.dimension_2();l++)
-            for(unsigned int m=0;m<a.dimension_3();m++)
-              for(unsigned int n=0;n<a.dimension_4();n++)
-                for(unsigned int o=0;o<a.dimension_5();o++)
-                  for(unsigned int p=0;p<a.dimension_6();p++)
-                    for(unsigned int q=0;q<a.dimension_7();q++)
-              a(idx,k,l,m,n,o,p,q) = Rand::draw(gen,range);
-      }
-    }
-    rand_pool.free_state(gen);
-  }
-};
-template<class ViewType, class RandomPool, int loops>
-struct fill_random_functor_begin_end<ViewType,RandomPool,loops,1>{
-  typedef typename ViewType::device_type device_type;
-  ViewType a;
-  RandomPool rand_pool;
-  typename ViewType::const_value_type begin,end;
-
-  typedef rand<typename RandomPool::generator_type, typename ViewType::non_const_value_type> Rand;
-
-  fill_random_functor_begin_end(ViewType a_, RandomPool rand_pool_,
-      typename ViewType::const_value_type begin_, typename ViewType::const_value_type end_):
-    a(a_),rand_pool(rand_pool_),begin(begin_),end(end_) {}
-
-  KOKKOS_INLINE_FUNCTION
-  void operator() (unsigned int i) const {
-    typename RandomPool::generator_type gen = rand_pool.get_state();
-    for(unsigned int j=0;j<loops;j++) {
-      const uint64_t idx = i*loops+j;
-      if(idx<a.dimension_0())
-        a(idx) = Rand::draw(gen,begin,end);
-    }
-    rand_pool.free_state(gen);
-  }
-};
-
-template<class ViewType, class RandomPool, int loops>
-struct fill_random_functor_begin_end<ViewType,RandomPool,loops,2>{
-  typedef typename ViewType::device_type device_type;
-  ViewType a;
-  RandomPool rand_pool;
-  typename ViewType::const_value_type begin,end;
-
-  typedef rand<typename RandomPool::generator_type, typename ViewType::non_const_value_type> Rand;
-
-  fill_random_functor_begin_end(ViewType a_, RandomPool rand_pool_,
-      typename ViewType::const_value_type begin_, typename ViewType::const_value_type end_):
-    a(a_),rand_pool(rand_pool_),begin(begin_),end(end_) {}
-
-  KOKKOS_INLINE_FUNCTION
-  void operator() (unsigned int i) const {
-    typename RandomPool::generator_type gen = rand_pool.get_state();
-    for(unsigned int j=0;j<loops;j++) {
-      const uint64_t idx = i*loops+j;
-      if(idx<a.dimension_0()) {
-        for(unsigned int k=0;k<a.dimension_1();k++)
-          a(idx,k) = Rand::draw(gen,begin,end);
-      }
-    }
-    rand_pool.free_state(gen);
-  }
-};
-
-
-template<class ViewType, class RandomPool, int loops>
-struct fill_random_functor_begin_end<ViewType,RandomPool,loops,3>{
-  typedef typename ViewType::device_type device_type;
-  ViewType a;
-  RandomPool rand_pool;
-  typename ViewType::const_value_type begin,end;
-
-  typedef rand<typename RandomPool::generator_type, typename ViewType::non_const_value_type> Rand;
-
-  fill_random_functor_begin_end(ViewType a_, RandomPool rand_pool_,
-      typename ViewType::const_value_type begin_, typename ViewType::const_value_type end_):
-    a(a_),rand_pool(rand_pool_),begin(begin_),end(end_) {}
-
-  KOKKOS_INLINE_FUNCTION
-  void operator() (unsigned int i) const {
-    typename RandomPool::generator_type gen = rand_pool.get_state();
-    for(unsigned int j=0;j<loops;j++) {
-      const uint64_t idx = i*loops+j;
-      if(idx<a.dimension_0()) {
-        for(unsigned int k=0;k<a.dimension_1();k++)
-          for(unsigned int l=0;l<a.dimension_2();l++)
-            a(idx,k,l) = Rand::draw(gen,begin,end);
-      }
-    }
-    rand_pool.free_state(gen);
-  }
-};
-
-template<class ViewType, class RandomPool, int loops>
-struct fill_random_functor_begin_end<ViewType,RandomPool,loops,4>{
-  typedef typename ViewType::device_type device_type;
-  ViewType a;
-  RandomPool rand_pool;
-  typename ViewType::const_value_type begin,end;
-
-  typedef rand<typename RandomPool::generator_type, typename ViewType::non_const_value_type> Rand;
-
-  fill_random_functor_begin_end(ViewType a_, RandomPool rand_pool_,
-      typename ViewType::const_value_type begin_, typename ViewType::const_value_type end_):
-    a(a_),rand_pool(rand_pool_),begin(begin_),end(end_) {}
-
-  KOKKOS_INLINE_FUNCTION
-  void operator() (unsigned int i) const {
-    typename RandomPool::generator_type gen = rand_pool.get_state();
-    for(unsigned int j=0;j<loops;j++) {
-      const uint64_t idx = i*loops+j;
-      if(idx<a.dimension_0()) {
-        for(unsigned int k=0;k<a.dimension_1();k++)
-          for(unsigned int l=0;l<a.dimension_2();l++)
-            for(unsigned int m=0;m<a.dimension_3();m++)
-              a(idx,k,l,m) = Rand::draw(gen,begin,end);
-      }
-    }
-    rand_pool.free_state(gen);
-  }
-};
-
-template<class ViewType, class RandomPool, int loops>
-struct fill_random_functor_begin_end<ViewType,RandomPool,loops,5>{
-  typedef typename ViewType::device_type device_type;
-  ViewType a;
-  RandomPool rand_pool;
-  typename ViewType::const_value_type begin,end;
-
-  typedef rand<typename RandomPool::generator_type, typename ViewType::non_const_value_type> Rand;
-
-  fill_random_functor_begin_end(ViewType a_, RandomPool rand_pool_,
-      typename ViewType::const_value_type begin_, typename ViewType::const_value_type end_):
-    a(a_),rand_pool(rand_pool_),begin(begin_),end(end_) {}
-
-  KOKKOS_INLINE_FUNCTION
-  void operator() (unsigned int i) const {
-    typename RandomPool::generator_type gen = rand_pool.get_state();
-    for(unsigned int j=0;j<loops;j++) {
-      const uint64_t idx = i*loops+j;
-      if(idx<a.dimension_0()){
-        for(unsigned int l=0;l<a.dimension_1();l++)
-          for(unsigned int m=0;m<a.dimension_2();m++)
-            for(unsigned int n=0;n<a.dimension_3();n++)
-              for(unsigned int o=0;o<a.dimension_4();o++)
-          a(idx,l,m,n,o) = Rand::draw(gen,begin,end);
-      }
-    }
-    rand_pool.free_state(gen);
-  }
-};
-
-template<class ViewType, class RandomPool, int loops>
-struct fill_random_functor_begin_end<ViewType,RandomPool,loops,6>{
-  typedef typename ViewType::device_type device_type;
-  ViewType a;
-  RandomPool rand_pool;
-  typename ViewType::const_value_type begin,end;
-
-  typedef rand<typename RandomPool::generator_type, typename ViewType::non_const_value_type> Rand;
-
-  fill_random_functor_begin_end(ViewType a_, RandomPool rand_pool_,
-      typename ViewType::const_value_type begin_, typename ViewType::const_value_type end_):
-    a(a_),rand_pool(rand_pool_),begin(begin_),end(end_) {}
-
-  KOKKOS_INLINE_FUNCTION
-  void operator() (unsigned int i) const {
-    typename RandomPool::generator_type gen = rand_pool.get_state();
-    for(unsigned int j=0;j<loops;j++) {
-      const uint64_t idx = i*loops+j;
-      if(idx<a.dimension_0()) {
-        for(unsigned int k=0;k<a.dimension_1();k++)
-          for(unsigned int l=0;l<a.dimension_2();l++)
-            for(unsigned int m=0;m<a.dimension_3();m++)
-              for(unsigned int n=0;n<a.dimension_4();n++)
-                for(unsigned int o=0;o<a.dimension_5();o++)
-          a(idx,k,l,m,n,o) = Rand::draw(gen,begin,end);
-      }
-    }
-    rand_pool.free_state(gen);
-  }
-};
-
-
-template<class ViewType, class RandomPool, int loops>
-struct fill_random_functor_begin_end<ViewType,RandomPool,loops,7>{
-  typedef typename ViewType::device_type device_type;
-  ViewType a;
-  RandomPool rand_pool;
-  typename ViewType::const_value_type begin,end;
-
-  typedef rand<typename RandomPool::generator_type, typename ViewType::non_const_value_type> Rand;
-
-  fill_random_functor_begin_end(ViewType a_, RandomPool rand_pool_,
-      typename ViewType::const_value_type begin_, typename ViewType::const_value_type end_):
-    a(a_),rand_pool(rand_pool_),begin(begin_),end(end_) {}
-
-  KOKKOS_INLINE_FUNCTION
-  void operator() (unsigned int i) const {
-    typename RandomPool::generator_type gen = rand_pool.get_state();
-    for(unsigned int j=0;j<loops;j++) {
-      const uint64_t idx = i*loops+j;
-      if(idx<a.dimension_0()) {
-        for(unsigned int k=0;k<a.dimension_1();k++)
-          for(unsigned int l=0;l<a.dimension_2();l++)
-            for(unsigned int m=0;m<a.dimension_3();m++)
-              for(unsigned int n=0;n<a.dimension_4();n++)
-                for(unsigned int o=0;o<a.dimension_5();o++)
-                  for(unsigned int p=0;p<a.dimension_6();p++)
-            a(idx,k,l,m,n,o,p) = Rand::draw(gen,begin,end);
-      }
-    }
-    rand_pool.free_state(gen);
-  }
-};
-
-template<class ViewType, class RandomPool, int loops>
-struct fill_random_functor_begin_end<ViewType,RandomPool,loops,8>{
-  typedef typename ViewType::device_type device_type;
-  ViewType a;
-  RandomPool rand_pool;
-  typename ViewType::const_value_type begin,end;
-
-  typedef rand<typename RandomPool::generator_type, typename ViewType::non_const_value_type> Rand;
-
-  fill_random_functor_begin_end(ViewType a_, RandomPool rand_pool_,
-      typename ViewType::const_value_type begin_, typename ViewType::const_value_type end_):
-    a(a_),rand_pool(rand_pool_),begin(begin_),end(end_) {}
-
-  KOKKOS_INLINE_FUNCTION
-  void operator() (unsigned int i) const {
-    typename RandomPool::generator_type gen = rand_pool.get_state();
-    for(unsigned int j=0;j<loops;j++) {
-      const uint64_t idx = i*loops+j;
-      if(idx<a.dimension_0()) {
-        for(unsigned int k=0;k<a.dimension_1();k++)
-          for(unsigned int l=0;l<a.dimension_2();l++)
-            for(unsigned int m=0;m<a.dimension_3();m++)
-              for(unsigned int n=0;n<a.dimension_4();n++)
-                for(unsigned int o=0;o<a.dimension_5();o++)
-                  for(unsigned int p=0;p<a.dimension_6();p++)
-                    for(unsigned int q=0;q<a.dimension_7();q++)
-              a(idx,k,l,m,n,o,p,q) = Rand::draw(gen,begin,end);
-      }
-    }
-    rand_pool.free_state(gen);
-  }
-};
-
-template<class ViewType, class RandomPool>
-void fill_random(ViewType a, RandomPool g, typename ViewType::const_value_type range) {
-  int64_t LDA = a.dimension_0();
-  if(LDA>0)
-    parallel_for((LDA+127)/128,fill_random_functor_range<ViewType,RandomPool,128,ViewType::Rank>(a,g,range));
-}
-
-template<class ViewType, class RandomPool>
-void fill_random(ViewType a, RandomPool g, typename ViewType::const_value_type begin,typename ViewType::const_value_type end ) {
-  int64_t LDA = a.dimension_0();
-  if(LDA>0)
-    parallel_for((LDA+127)/128,fill_random_functor_begin_end<ViewType,RandomPool,128,ViewType::Rank>(a,g,begin,end));
-}
-}
-
-#endif
diff --git a/lib/kokkos/containers/src/Kokkos_Bitset.hpp b/lib/kokkos/containers/src/Kokkos_Bitset.hpp
deleted file mode 100644
index 10dd92c80e..0000000000
--- a/lib/kokkos/containers/src/Kokkos_Bitset.hpp
+++ /dev/null
@@ -1,441 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_BITSET_HPP
-#define KOKKOS_BITSET_HPP
-
-#include <Kokkos_Macros.hpp>
-#include <Kokkos_Functional.hpp>
-#include <Kokkos_View.hpp>
-#include <Kokkos_Atomic.hpp>
-#include <Kokkos_HostSpace.hpp>
-#include <Kokkos_Pair.hpp>
-
-#include <impl/Kokkos_Bitset_impl.hpp>
-
-#include <stdexcept>
-
-namespace Kokkos {
-
-template <typename Device = Kokkos::DefaultExecutionSpace >
-class Bitset;
-
-template <typename Device = Kokkos::DefaultExecutionSpace >
-class ConstBitset;
-
-template <typename DstDevice, typename SrcDevice>
-void deep_copy( Bitset<DstDevice> & dst, Bitset<SrcDevice> const& src);
-
-template <typename DstDevice, typename SrcDevice>
-void deep_copy( Bitset<DstDevice> & dst, ConstBitset<SrcDevice> const& src);
-
-template <typename DstDevice, typename SrcDevice>
-void deep_copy( ConstBitset<DstDevice> & dst, ConstBitset<SrcDevice> const& src);
-
-
-/// A thread safe view to a bitset
-template <typename Device>
-class Bitset
-{
-public:
-  typedef Device device_type;
-  typedef unsigned size_type;
-
-  enum { BIT_SCAN_REVERSE = 1u };
-  enum { MOVE_HINT_BACKWARD = 2u };
-
-  enum {
-      BIT_SCAN_FORWARD_MOVE_HINT_FORWARD = 0u
-    , BIT_SCAN_REVERSE_MOVE_HINT_FORWARD = BIT_SCAN_REVERSE
-    , BIT_SCAN_FORWARD_MOVE_HINT_BACKWARD = MOVE_HINT_BACKWARD
-    , BIT_SCAN_REVERSE_MOVE_HINT_BACKWARD = BIT_SCAN_REVERSE | MOVE_HINT_BACKWARD
-  };
-
-private:
-  enum { block_size = static_cast<unsigned>(sizeof(unsigned)*CHAR_BIT) };
-  enum { block_mask = block_size-1u };
-  enum { block_shift = static_cast<int>(Impl::power_of_two<block_size>::value) };
-
-public:
-
-
-  /// constructor
-  /// arg_size := number of bit in set
-  Bitset(unsigned arg_size = 0u)
-    : m_size(arg_size)
-    , m_last_block_mask(0u)
-    , m_blocks("Bitset", ((m_size + block_mask) >> block_shift) )
-  {
-    for (int i=0, end = static_cast<int>(m_size & block_mask); i < end; ++i) {
-      m_last_block_mask |= 1u << i;
-    }
-  }
-
-  /// assignment
-  Bitset<Device> & operator = (Bitset<Device> const & rhs)
-  {
-    this->m_size = rhs.m_size;
-    this->m_last_block_mask = rhs.m_last_block_mask;
-    this->m_blocks = rhs.m_blocks;
-
-    return *this;
-  }
-
-  /// copy constructor
-  Bitset( Bitset<Device> const & rhs)
-    : m_size( rhs.m_size )
-    , m_last_block_mask( rhs.m_last_block_mask )
-    , m_blocks( rhs.m_blocks )
-  {}
-
-  /// number of bits in the set
-  /// can be call from the host or the device
-  KOKKOS_FORCEINLINE_FUNCTION
-  unsigned size() const
-  { return m_size; }
-
-  /// number of bits which are set to 1
-  /// can only be called from the host
-  unsigned count() const
-  {
-    Impl::BitsetCount< Bitset<Device> > f(*this);
-    return f.apply();
-  }
-
-  /// set all bits to 1
-  /// can only be called from the host
-  void set()
-  {
-    Kokkos::deep_copy(m_blocks, ~0u );
-
-    if (m_last_block_mask) {
-      //clear the unused bits in the last block
-      typedef Kokkos::Impl::DeepCopy< typename device_type::memory_space, Kokkos::HostSpace > raw_deep_copy;
-      raw_deep_copy( m_blocks.ptr_on_device() + (m_blocks.size() -1u), &m_last_block_mask, sizeof(unsigned));
-    }
-  }
-
-  /// set all bits to 0
-  /// can only be called from the host
-  void reset()
-  {
-    Kokkos::deep_copy(m_blocks, 0u );
-  }
-
-  /// set all bits to 0
-  /// can only be called from the host
-  void clear()
-  {
-    Kokkos::deep_copy(m_blocks, 0u );
-  }
-
-  /// set i'th bit to 1
-  /// can only be called from the device
-  KOKKOS_FORCEINLINE_FUNCTION
-  bool set( unsigned i ) const
-  {
-    if ( i < m_size ) {
-      unsigned * block_ptr = &m_blocks[ i >> block_shift ];
-      const unsigned mask = 1u << static_cast<int>( i & block_mask );
-
-      return !( atomic_fetch_or( block_ptr, mask ) & mask );
-    }
-    return false;
-  }
-
-  /// set i'th bit to 0
-  /// can only be called from the device
-  KOKKOS_FORCEINLINE_FUNCTION
-  bool reset( unsigned i ) const
-  {
-    if ( i < m_size ) {
-      unsigned * block_ptr = &m_blocks[ i >> block_shift ];
-      const unsigned mask = 1u << static_cast<int>( i & block_mask );
-
-      return atomic_fetch_and( block_ptr, ~mask ) & mask;
-    }
-    return false;
-  }
-
-  /// return true if the i'th bit set to 1
-  /// can only be called from the device
-  KOKKOS_FORCEINLINE_FUNCTION
-  bool test( unsigned i ) const
-  {
-    if ( i < m_size ) {
-      const unsigned block = volatile_load(&m_blocks[ i >> block_shift ]);
-      const unsigned mask = 1u << static_cast<int>( i & block_mask );
-      return block & mask;
-    }
-    return false;
-  }
-
-  /// used with find_any_set_near or find_any_unset_near functions
-  /// returns the max number of times those functions should be call
-  /// when searching for an available bit
-  KOKKOS_FORCEINLINE_FUNCTION
-  unsigned max_hint() const
-  {
-    return m_blocks.size();
-  }
-
-  /// find a bit set to 1 near the hint
-  /// returns a pair< bool, unsigned> where if result.first is true then result.second is the bit found
-  /// and if result.first is false the result.second is a new hint
-  KOKKOS_INLINE_FUNCTION
-  Kokkos::pair<bool, unsigned> find_any_set_near( unsigned hint , unsigned scan_direction = BIT_SCAN_FORWARD_MOVE_HINT_FORWARD ) const
-  {
-    const unsigned block_idx = (hint >> block_shift) < m_blocks.size() ? (hint >> block_shift) : 0;
-    const unsigned offset = hint & block_mask;
-    unsigned block = volatile_load(&m_blocks[ block_idx ]);
-    block = !m_last_block_mask || (block_idx < (m_blocks.size()-1)) ? block : block & m_last_block_mask ;
-
-    return find_any_helper(block_idx, offset, block, scan_direction);
-  }
-
-  /// find a bit set to 0 near the hint
-  /// returns a pair< bool, unsigned> where if result.first is true then result.second is the bit found
-  /// and if result.first is false the result.second is a new hint
-  KOKKOS_INLINE_FUNCTION
-  Kokkos::pair<bool, unsigned> find_any_unset_near( unsigned hint , unsigned scan_direction = BIT_SCAN_FORWARD_MOVE_HINT_FORWARD ) const
-  {
-    const unsigned block_idx = hint >> block_shift;
-    const unsigned offset = hint & block_mask;
-    unsigned block = volatile_load(&m_blocks[ block_idx ]);
-    block = !m_last_block_mask || (block_idx < (m_blocks.size()-1) ) ? ~block : ~block & m_last_block_mask ;
-
-    return find_any_helper(block_idx, offset, block, scan_direction);
-  }
-
-private:
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  Kokkos::pair<bool, unsigned> find_any_helper(unsigned block_idx, unsigned offset, unsigned block, unsigned scan_direction) const
-  {
-    Kokkos::pair<bool, unsigned> result( block > 0u, 0);
-
-    if (!result.first) {
-      result.second = update_hint( block_idx, offset, scan_direction );
-    }
-    else {
-      result.second = scan_block(  (block_idx << block_shift)
-                                 , offset
-                                 , block
-                                 , scan_direction
-                                );
-    }
-    return result;
-  }
-
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  unsigned scan_block(unsigned block_start, int offset, unsigned block, unsigned scan_direction ) const
-  {
-    offset = !(scan_direction & BIT_SCAN_REVERSE) ? offset : (offset + block_mask) & block_mask;
-    block = Impl::rotate_right(block, offset);
-    return ((( !(scan_direction & BIT_SCAN_REVERSE) ?
-               Impl::bit_scan_forward(block) :
-               Impl::bit_scan_reverse(block)
-             ) + offset
-            ) & block_mask
-           ) + block_start;
-  }
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  unsigned update_hint( long long block_idx, unsigned offset, unsigned scan_direction ) const
-  {
-    block_idx += scan_direction & MOVE_HINT_BACKWARD ? -1 : 1;
-    block_idx = block_idx >= 0 ? block_idx : m_blocks.size() - 1;
-    block_idx = block_idx < static_cast<long long>(m_blocks.size()) ? block_idx : 0;
-
-    return static_cast<unsigned>(block_idx)*block_size + offset;
-  }
-
-private:
-
-  unsigned m_size;
-  unsigned m_last_block_mask;
-  View< unsigned *, device_type, MemoryTraits<RandomAccess> > m_blocks;
-
-private:
-  template <typename DDevice>
-  friend class Bitset;
-
-  template <typename DDevice>
-  friend class ConstBitset;
-
-  template <typename Bitset>
-  friend struct Impl::BitsetCount;
-
-  template <typename DstDevice, typename SrcDevice>
-  friend void deep_copy( Bitset<DstDevice> & dst, Bitset<SrcDevice> const& src);
-
-  template <typename DstDevice, typename SrcDevice>
-  friend void deep_copy( Bitset<DstDevice> & dst, ConstBitset<SrcDevice> const& src);
-};
-
-/// a thread-safe view to a const bitset
-/// i.e. can only test bits
-template <typename Device>
-class ConstBitset
-{
-public:
-  typedef Device device_type;
-  typedef unsigned size_type;
-
-private:
-  enum { block_size = static_cast<unsigned>(sizeof(unsigned)*CHAR_BIT) };
-  enum { block_mask = block_size -1u };
-  enum { block_shift = static_cast<int>(Impl::power_of_two<block_size>::value) };
-
-public:
-  ConstBitset()
-    : m_size (0)
-  {}
-
-  ConstBitset(Bitset<Device> const& rhs)
-    : m_size(rhs.m_size)
-    , m_blocks(rhs.m_blocks)
-  {}
-
-  ConstBitset(ConstBitset<Device> const& rhs)
-    : m_size( rhs.m_size )
-    , m_blocks( rhs.m_blocks )
-  {}
-
-  ConstBitset<Device> & operator = (Bitset<Device> const & rhs)
-  {
-    this->m_size = rhs.m_size;
-    this->m_blocks = rhs.m_blocks;
-
-    return *this;
-  }
-
-  ConstBitset<Device> & operator = (ConstBitset<Device> const & rhs)
-  {
-    this->m_size = rhs.m_size;
-    this->m_blocks = rhs.m_blocks;
-
-    return *this;
-  }
-
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  unsigned size() const
-  {
-    return m_size;
-  }
-
-  unsigned count() const
-  {
-    Impl::BitsetCount< ConstBitset<Device> > f(*this);
-    return f.apply();
-  }
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  bool test( unsigned i ) const
-  {
-    if ( i < m_size ) {
-      const unsigned block = m_blocks[ i >> block_shift ];
-      const unsigned mask = 1u << static_cast<int>( i & block_mask );
-      return block & mask;
-    }
-    return false;
-  }
-
-private:
-
-  unsigned m_size;
-  View< const unsigned *, device_type, MemoryTraits<RandomAccess> > m_blocks;
-
-private:
-  template <typename DDevice>
-  friend class ConstBitset;
-
-  template <typename Bitset>
-  friend struct Impl::BitsetCount;
-
-  template <typename DstDevice, typename SrcDevice>
-  friend void deep_copy( Bitset<DstDevice> & dst, ConstBitset<SrcDevice> const& src);
-
-  template <typename DstDevice, typename SrcDevice>
-  friend void deep_copy( ConstBitset<DstDevice> & dst, ConstBitset<SrcDevice> const& src);
-};
-
-
-template <typename DstDevice, typename SrcDevice>
-void deep_copy( Bitset<DstDevice> & dst, Bitset<SrcDevice> const& src)
-{
-  if (dst.size() != src.size()) {
-    throw std::runtime_error("Error: Cannot deep_copy bitsets of different sizes!");
-  }
-
-  typedef Kokkos::Impl::DeepCopy< typename DstDevice::memory_space, typename SrcDevice::memory_space > raw_deep_copy;
-  raw_deep_copy(dst.m_blocks.ptr_on_device(), src.m_blocks.ptr_on_device(), sizeof(unsigned)*src.m_blocks.size());
-}
-
-template <typename DstDevice, typename SrcDevice>
-void deep_copy( Bitset<DstDevice> & dst, ConstBitset<SrcDevice> const& src)
-{
-  if (dst.size() != src.size()) {
-    throw std::runtime_error("Error: Cannot deep_copy bitsets of different sizes!");
-  }
-
-  typedef Kokkos::Impl::DeepCopy< typename DstDevice::memory_space, typename SrcDevice::memory_space > raw_deep_copy;
-  raw_deep_copy(dst.m_blocks.ptr_on_device(), src.m_blocks.ptr_on_device(), sizeof(unsigned)*src.m_blocks.size());
-}
-
-template <typename DstDevice, typename SrcDevice>
-void deep_copy( ConstBitset<DstDevice> & dst, ConstBitset<SrcDevice> const& src)
-{
-  if (dst.size() != src.size()) {
-    throw std::runtime_error("Error: Cannot deep_copy bitsets of different sizes!");
-  }
-
-  typedef Kokkos::Impl::DeepCopy< typename DstDevice::memory_space, typename SrcDevice::memory_space > raw_deep_copy;
-  raw_deep_copy(dst.m_blocks.ptr_on_device(), src.m_blocks.ptr_on_device(), sizeof(unsigned)*src.m_blocks.size());
-}
-
-} // namespace Kokkos
-
-#endif //KOKKOS_BITSET_HPP
diff --git a/lib/kokkos/containers/src/Kokkos_DualView.hpp b/lib/kokkos/containers/src/Kokkos_DualView.hpp
deleted file mode 100644
index dd978c0988..0000000000
--- a/lib/kokkos/containers/src/Kokkos_DualView.hpp
+++ /dev/null
@@ -1,677 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                             Kokkos
-//         Manycore Performance-Portable Multidimensional Arrays
-//
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-/// \file Kokkos_DualView.hpp
-/// \brief Declaration and definition of Kokkos::DualView.
-///
-/// This header file declares and defines Kokkos::DualView and its
-/// related nonmember functions.
-
-#ifndef KOKKOS_DUALVIEW_HPP
-#define KOKKOS_DUALVIEW_HPP
-
-#include <Kokkos_View.hpp>
-#include <impl/Kokkos_Error.hpp>
-
-namespace Kokkos {
-
-/* \class DualView
- * \brief Container to manage mirroring a Kokkos::View that lives
- *   in device memory with a Kokkos::View that lives in host memory.
- *
- * This class provides capabilities to manage data which exists in two
- * memory spaces at the same time.  It keeps views of the same layout
- * on two memory spaces as well as modified flags for both
- * allocations.  Users are responsible for setting the modified flags
- * manually if they change the data in either memory space, by calling
- * the sync() method templated on the device where they modified the
- * data.  Users may synchronize data by calling the modify() function,
- * templated on the device towards which they want to synchronize
- * (i.e., the target of the one-way copy operation).
- *
- * The DualView class also provides convenience methods such as
- * realloc, resize and capacity which call the appropriate methods of
- * the underlying Kokkos::View objects.
- *
- * The four template arguments are the same as those of Kokkos::View.
- * (Please refer to that class' documentation for a detailed
- * description.)
- *
- *   \tparam DataType The type of the entries stored in the container.
- *
- *   \tparam Layout The array's layout in memory.
- *
- *   \tparam Device The Kokkos Device type.  If its memory space is
- *     not the same as the host's memory space, then DualView will
- *     contain two separate Views: one in device memory, and one in
- *     host memory.  Otherwise, DualView will only store one View.
- *
- *   \tparam MemoryTraits (optional) The user's intended memory access
- *     behavior.  Please see the documentation of Kokkos::View for
- *     examples.  The default suffices for most users.
- */
-template< class DataType ,
-          class Arg1Type = void ,
-          class Arg2Type = void ,
-          class Arg3Type = void>
-class DualView : public ViewTraits< DataType , Arg1Type , Arg2Type, Arg3Type >
-{
-public:
-  //! \name Typedefs for device types and various Kokkos::View specializations.
-  //@{
-  typedef ViewTraits< DataType , Arg1Type , Arg2Type, Arg3Type > traits ;
-
-  //! The Kokkos Host Device type;
-  typedef typename traits::device_type::host_mirror_device_type host_mirror_device_type;
-
-  //! The type of a Kokkos::View on the device.
-  typedef View< typename traits::data_type ,
-                typename traits::array_layout ,
-                typename traits::device_type ,
-                typename traits::memory_traits > t_dev ;
-
-  /// \typedef t_host
-  /// \brief The type of a Kokkos::View host mirror of \c t_dev.
-#if defined( CUDA_VERSION ) && ( 6000 <= CUDA_VERSION ) && defined(KOKKOS_USE_CUDA_UVM)
-  typedef t_dev t_host;
-#else
-  typedef typename t_dev::HostMirror t_host ;
-#endif
-
-  //! The type of a const View on the device.
-  //! The type of a Kokkos::View on the device.
-  typedef View< typename traits::const_data_type ,
-                typename traits::array_layout ,
-                typename traits::device_type ,
-                typename traits::memory_traits > t_dev_const ;
-
-  /// \typedef t_host_const
-  /// \brief The type of a const View host mirror of \c t_dev_const.
-#if defined( CUDA_VERSION ) && ( 6000 <= CUDA_VERSION ) && defined(KOKKOS_USE_CUDA_UVM)
-  typedef t_dev_const t_host_const;
-#else
-  typedef typename t_dev_const::HostMirror t_host_const;
-#endif
-
-  //! The type of a const, random-access View on the device.
-  typedef View< typename traits::const_data_type ,
-                typename traits::array_layout ,
-                typename traits::device_type ,
-                MemoryTraits<RandomAccess> > t_dev_const_randomread ;
-
-  /// \typedef t_host_const_randomread
-  /// \brief The type of a const, random-access View host mirror of
-  ///   \c t_dev_const_randomread.
-#if defined( CUDA_VERSION ) && ( 6000 <= CUDA_VERSION ) && defined(KOKKOS_USE_CUDA_UVM)
-  typedef t_dev_const_randomread t_host_const_randomread;
-#else
-  typedef typename t_dev_const_randomread::HostMirror t_host_const_randomread;
-#endif
-
-  //! The type of an unmanaged View on the device.
-  typedef View< typename traits::data_type ,
-                typename traits::array_layout ,
-                typename traits::device_type ,
-                MemoryUnmanaged> t_dev_um;
-
-  //! The type of an unmanaged View host mirror of \c t_dev_um.
-  typedef View< typename t_host::data_type ,
-                typename t_host::array_layout ,
-                typename t_host::device_type ,
-                MemoryUnmanaged> t_host_um;
-
-  //! The type of a const unmanaged View on the device.
-  typedef View< typename traits::const_data_type ,
-                typename traits::array_layout ,
-                typename traits::device_type ,
-                MemoryUnmanaged> t_dev_const_um;
-
-  //! The type of a const unmanaged View host mirror of \c t_dev_const_um.
-  typedef View<typename t_host::const_data_type,
-               typename t_host::array_layout,
-               typename t_host::device_type,
-               MemoryUnmanaged> t_host_const_um;
-
-  //@}
-  //! \name The two View instances.
-  //@{
-
-  t_dev d_view;
-  t_host h_view;
-
-  //@}
-  //! \name Counters to keep track of changes ("modified" flags)
-  //@{
-
-  View<unsigned int,LayoutLeft,host_mirror_device_type> modified_device;
-  View<unsigned int,LayoutLeft,host_mirror_device_type> modified_host;
-
-  //@}
-  //! \name Constructors
-  //@{
-
-  /// \brief Empty constructor.
-  ///
-  /// Both device and host View objects are constructed using their
-  /// default constructors.  The "modified" flags are both initialized
-  /// to "unmodified."
-  DualView () :
-    modified_device (View<unsigned int,LayoutLeft,host_mirror_device_type> ("DualView::modified_device")),
-    modified_host (View<unsigned int,LayoutLeft,host_mirror_device_type> ("DualView::modified_host"))
-  {}
-
-  /// \brief Constructor that allocates View objects on both host and device.
-  ///
-  /// This constructor works like the analogous constructor of View.
-  /// The first argument is a string label, which is entirely for your
-  /// benefit.  (Different DualView objects may have the same label if
-  /// you like.)  The arguments that follow are the dimensions of the
-  /// View objects.  For example, if the View has three dimensions,
-  /// the first three integer arguments will be nonzero, and you may
-  /// omit the integer arguments that follow.
-  DualView (const std::string& label,
-            const size_t n0 = 0,
-            const size_t n1 = 0,
-            const size_t n2 = 0,
-            const size_t n3 = 0,
-            const size_t n4 = 0,
-            const size_t n5 = 0,
-            const size_t n6 = 0,
-            const size_t n7 = 0)
-    : d_view (label, n0, n1, n2, n3, n4, n5, n6, n7)
-#if defined( CUDA_VERSION ) && ( 6000 <= CUDA_VERSION ) && defined(KOKKOS_USE_CUDA_UVM)
-    , h_view (d_view) // with UVM, host View is _always_ a shallow copy
-#else
-    , h_view (create_mirror_view (d_view)) // without UVM, host View mirrors
-#endif
-    , modified_device (View<unsigned int,LayoutLeft,host_mirror_device_type> ("DualView::modified_device"))
-    , modified_host (View<unsigned int,LayoutLeft,host_mirror_device_type> ("DualView::modified_host"))
-  {}
-
-  //! Copy constructor (shallow copy)
-  template<class SS, class LS, class DS, class MS>
-  DualView (const DualView<SS,LS,DS,MS>& src) :
-    d_view (src.d_view),
-    h_view (src.h_view),
-    modified_device (src.modified_device),
-    modified_host (src.modified_host)
-  {}
-
-  /// \brief Create DualView from existing device and host View objects.
-  ///
-  /// This constructor assumes that the device and host View objects
-  /// are synchronized.  You, the caller, are responsible for making
-  /// sure this is the case before calling this constructor.  After
-  /// this constructor returns, you may use DualView's sync() and
-  /// modify() methods to ensure synchronization of the View objects.
-  ///
-  /// \param d_view_ Device View
-  /// \param h_view_ Host View (must have type t_host = t_dev::HostMirror)
-  DualView (const t_dev& d_view_, const t_host& h_view_) :
-    d_view (d_view_),
-    h_view (h_view_),
-    modified_device (View<unsigned int,LayoutLeft,host_mirror_device_type> ("DualView::modified_device")),
-    modified_host (View<unsigned int,LayoutLeft,host_mirror_device_type> ("DualView::modified_host"))
-  {
-    Impl::assert_shapes_are_equal (d_view.shape (), h_view.shape ());
-  }
-
-  //@}
-  //! \name Methods for synchronizing, marking as modified, and getting Views.
-  //@{
-
-  /// \brief Return a View on a specific device \c Device.
-  ///
-  /// Please don't be afraid of the if_c expression in the return
-  /// value's type.  That just tells the method what the return type
-  /// should be: t_dev if the \c Device template parameter matches
-  /// this DualView's device type, else t_host.
-  ///
-  /// For example, suppose you create a DualView on Cuda, like this:
-  /// \code
-  /// typedef Kokkos::DualView<float, Kokkos::LayoutRight, Kokkos::Cuda> dual_view_type;
-  /// dual_view_type DV ("my dual view", 100);
-  /// \endcode
-  /// If you want to get the CUDA device View, do this:
-  /// \code
-  /// typename dual_view_type::t_dev cudaView = DV.view<Kokkos::Cuda> ();
-  /// \endcode
-  /// and if you want to get the host mirror of that View, do this:
-  /// \code
-  /// typedef typename Kokkos::Cuda::host_mirror_device_type host_device_type;
-  /// typename dual_view_type::t_host hostView = DV.view<host_device_type> ();
-  /// \endcode
-  template< class Device >
-  const typename Impl::if_c<
-    Impl::is_same<typename t_dev::memory_space,
-                          typename Device::memory_space>::value,
-    t_dev,
-    t_host>::type view () const
-  {
-    return Impl::if_c<
-      Impl::is_same<
-        typename t_dev::memory_space,
-        typename Device::memory_space>::value,
-      t_dev,
-      t_host >::select (d_view , h_view);
-  }
-
-  /// \brief Update data on device or host only if data in the other
-  ///   space has been marked as modified.
-  ///
-  /// If \c Device is the same as this DualView's device type, then
-  /// copy data from host to device.  Otherwise, copy data from device
-  /// to host.  In either case, only copy if the source of the copy
-  /// has been modified.
-  ///
-  /// This is a one-way synchronization only.  If the target of the
-  /// copy has been modified, this operation will discard those
-  /// modifications.  It will also reset both device and host modified
-  /// flags.
-  ///
-  /// \note This method doesn't know on its own whether you modified
-  ///   the data in either View.  You must manually mark modified data
-  ///   as modified, by calling the modify() method with the
-  ///   appropriate template parameter.
-  template<class Device>
-  void sync( const typename Impl::enable_if<
-        ( Impl::is_same< typename traits::data_type , typename traits::non_const_data_type>::value) ||
-        ( Impl::is_same< Device , int>::value)
-        , int >::type& = 0)
-  {
-    const unsigned int dev =
-      Impl::if_c<
-        Impl::is_same<
-          typename t_dev::memory_space,
-          typename Device::memory_space>::value ,
-        unsigned int,
-        unsigned int>::select (1, 0);
-
-    if (dev) { // if Device is the same as DualView's device type
-      if ((modified_host () > 0) && (modified_host () >= modified_device ())) {
-        deep_copy (d_view, h_view);
-        modified_host() = modified_device() = 0;
-      }
-    } else { // hopefully Device is the same as DualView's host type
-      if ((modified_device () > 0) && (modified_device () >= modified_host ())) {
-        deep_copy (h_view, d_view);
-        modified_host() = modified_device() = 0;
-      }
-    }
-  }
-
-  template<class Device>
-  void sync ( const typename Impl::enable_if<
-      ( ! Impl::is_same< typename traits::data_type , typename traits::non_const_data_type>::value ) ||
-      ( Impl::is_same< Device , int>::value)
-      , int >::type& = 0 )
-  {
-    const unsigned int dev =
-      Impl::if_c<
-        Impl::is_same<
-          typename t_dev::memory_space,
-          typename Device::memory_space>::value,
-        unsigned int,
-        unsigned int>::select (1, 0);
-    if (dev) { // if Device is the same as DualView's device type
-      if ((modified_host () > 0) && (modified_host () >= modified_device ())) {
-        Impl::throw_runtime_exception("Calling sync on a DualView with a const datatype.");
-      }
-    } else { // hopefully Device is the same as DualView's host type
-      if ((modified_device () > 0) && (modified_device () >= modified_host ())) {
-        Impl::throw_runtime_exception("Calling sync on a DualView with a const datatype.");
-      }
-    }
-  }
-  /// \brief Mark data as modified on the given device \c Device.
-  ///
-  /// If \c Device is the same as this DualView's device type, then
-  /// mark the device's data as modified.  Otherwise, mark the host's
-  /// data as modified.
-  template<class Device>
-  void modify () {
-    const unsigned int dev =
-      Impl::if_c<
-        Impl::is_same<
-          typename t_dev::memory_space,
-          typename Device::memory_space>::value,
-        unsigned int,
-        unsigned int>::select (1, 0);
-
-    if (dev) { // if Device is the same as DualView's device type
-      // Increment the device's modified count.
-      modified_device () = (modified_device () > modified_host () ?
-                            modified_device () : modified_host ()) + 1;
-    } else { // hopefully Device is the same as DualView's host type
-      // Increment the host's modified count.
-      modified_host () = (modified_device () > modified_host () ?
-                          modified_device () : modified_host ())  + 1;
-    }
-  }
-
-  //@}
-  //! \name Methods for reallocating or resizing the View objects.
-  //@{
-
-  /// \brief Reallocate both View objects.
-  ///
-  /// This discards any existing contents of the objects, and resets
-  /// their modified flags.  It does <i>not</i> copy the old contents
-  /// of either View into the new View objects.
-  void realloc( const size_t n0 = 0 ,
-           const size_t n1 = 0 ,
-           const size_t n2 = 0 ,
-           const size_t n3 = 0 ,
-           const size_t n4 = 0 ,
-           const size_t n5 = 0 ,
-           const size_t n6 = 0 ,
-           const size_t n7 = 0 ) {
-    ::Kokkos::realloc(d_view,n0,n1,n2,n3,n4,n5,n6,n7);
-#if defined( CUDA_VERSION ) && ( 6000 <= CUDA_VERSION ) && defined(KOKKOS_USE_CUDA_UVM)
-     h_view = d_view ;
-#else
-     h_view = create_mirror_view( d_view );
-#endif
-     /* Reset dirty flags */
-     modified_device() = modified_host() = 0;
-  }
-
-  /// \brief Resize both views, copying old contents into new if necessary.
-  ///
-  /// This method only copies the old contents into the new View
-  /// objects for the device which was last marked as modified.
-  void resize( const size_t n0 = 0 ,
-           const size_t n1 = 0 ,
-           const size_t n2 = 0 ,
-           const size_t n3 = 0 ,
-           const size_t n4 = 0 ,
-           const size_t n5 = 0 ,
-           const size_t n6 = 0 ,
-           const size_t n7 = 0 ) {
-   if(modified_device() >= modified_host()) {
-     /* Resize on Device */
-     ::Kokkos::resize(d_view,n0,n1,n2,n3,n4,n5,n6,n7);
-#if defined( CUDA_VERSION ) && ( 6000 <= CUDA_VERSION ) && defined(KOKKOS_USE_CUDA_UVM)
-     h_view = d_view ;
-#else
-     h_view = create_mirror_view( d_view );
-#endif
-
-     /* Mark Device copy as modified */
-     modified_device() = modified_device()+1;
-
-   } else {
-     /* Realloc on Device */
-
-     ::Kokkos::realloc(d_view,n0,n1,n2,n3,n4,n5,n6,n7);
-#if defined( CUDA_VERSION ) && ( 6000 <= CUDA_VERSION ) && defined(KOKKOS_USE_CUDA_UVM)
-     t_host temp_view = d_view ;
-#else
-     t_host temp_view = create_mirror_view( d_view );
-#endif
-
-     /* Remap on Host */
-     Impl::ViewRemap< t_host , t_host >( temp_view , h_view );
-     h_view = temp_view;
-
-     /* Mark Host copy as modified */
-     modified_host() = modified_host()+1;
-   }
-  }
-
-  //@}
-  //! \name Methods for getting capacity, stride, or dimension(s).
-  //@{
-
-  //! The allocation size (same as Kokkos::View::capacity).
-  size_t capacity() const {
-    return d_view.capacity();
-  }
-
-  //! Get stride(s) for each dimension.
-  template< typename iType>
-  void stride(iType* stride_) const {
-    d_view.stride(stride_);
-  }
-
-  /* \brief return size of dimension 0 */
-  size_t dimension_0() const {return d_view.dimension_0();}
-  /* \brief return size of dimension 1 */
-  size_t dimension_1() const {return d_view.dimension_1();}
-  /* \brief return size of dimension 2 */
-  size_t dimension_2() const {return d_view.dimension_2();}
-  /* \brief return size of dimension 3 */
-  size_t dimension_3() const {return d_view.dimension_3();}
-  /* \brief return size of dimension 4 */
-  size_t dimension_4() const {return d_view.dimension_4();}
-  /* \brief return size of dimension 5 */
-  size_t dimension_5() const {return d_view.dimension_5();}
-  /* \brief return size of dimension 6 */
-  size_t dimension_6() const {return d_view.dimension_6();}
-  /* \brief return size of dimension 7 */
-  size_t dimension_7() const {return d_view.dimension_7();}
-
-  //@}
-};
-
-//
-// Partial specializations of Kokkos::subview() for DualView objects.
-//
-
-template< class DstViewType ,
-          class T , class L , class D , class M ,
-          class ArgType0 >
-DstViewType
-subview( const DualView<T,L,D,M> & src ,
-         const ArgType0 & arg0 )
-{
-  DstViewType sub_view;
-  sub_view.d_view = subview<typename DstViewType::t_dev>(src.d_view,arg0);
-  sub_view.h_view = subview<typename DstViewType::t_host>(src.h_view,arg0);
-  sub_view.modified_device = src.modified_device;
-  sub_view.modified_host = src.modified_host;
-  return sub_view;
-}
-
-
-template< class DstViewType ,
-          class T , class L , class D , class M ,
-          class ArgType0 , class ArgType1 >
-DstViewType
-subview( const DualView<T,L,D,M> & src ,
-         const ArgType0 & arg0 ,
-         const ArgType1 & arg1 )
-{
-  DstViewType sub_view;
-  sub_view.d_view = subview<typename DstViewType::t_dev>(src.d_view,arg0,arg1);
-  sub_view.h_view = subview<typename DstViewType::t_host>(src.h_view,arg0,arg1);
-  sub_view.modified_device = src.modified_device;
-  sub_view.modified_host = src.modified_host;
-  return sub_view;
-}
-
-template< class DstViewType ,
-          class T , class L , class D , class M ,
-          class ArgType0 , class ArgType1 , class ArgType2 >
-DstViewType
-subview( const DualView<T,L,D,M> & src ,
-         const ArgType0 & arg0 ,
-         const ArgType1 & arg1 ,
-         const ArgType2 & arg2 )
-{
-  DstViewType sub_view;
-  sub_view.d_view = subview<typename DstViewType::t_dev>(src.d_view,arg0,arg1,arg2);
-  sub_view.h_view = subview<typename DstViewType::t_host>(src.h_view,arg0,arg1,arg2);
-  sub_view.modified_device = src.modified_device;
-  sub_view.modified_host = src.modified_host;
-  return sub_view;
-}
-
-template< class DstViewType ,
-          class T , class L , class D , class M ,
-          class ArgType0 , class ArgType1 , class ArgType2 , class ArgType3 >
-DstViewType
-subview( const DualView<T,L,D,M> & src ,
-         const ArgType0 & arg0 ,
-         const ArgType1 & arg1 ,
-         const ArgType2 & arg2 ,
-         const ArgType3 & arg3 )
-{
-  DstViewType sub_view;
-  sub_view.d_view = subview<typename DstViewType::t_dev>(src.d_view,arg0,arg1,arg2,arg3);
-  sub_view.h_view = subview<typename DstViewType::t_host>(src.h_view,arg0,arg1,arg2,arg3);
-  sub_view.modified_device = src.modified_device;
-  sub_view.modified_host = src.modified_host;
-  return sub_view;
-}
-
-template< class DstViewType ,
-          class T , class L , class D , class M ,
-          class ArgType0 , class ArgType1 , class ArgType2 , class ArgType3 ,
-          class ArgType4 >
-DstViewType
-subview( const DualView<T,L,D,M> & src ,
-         const ArgType0 & arg0 ,
-         const ArgType1 & arg1 ,
-         const ArgType2 & arg2 ,
-         const ArgType3 & arg3 ,
-         const ArgType4 & arg4 )
-{
-  DstViewType sub_view;
-  sub_view.d_view = subview<typename DstViewType::t_dev>(src.d_view,arg0,arg1,arg2,arg3,arg4);
-  sub_view.h_view = subview<typename DstViewType::t_host>(src.h_view,arg0,arg1,arg2,arg3,arg4);
-  sub_view.modified_device = src.modified_device;
-  sub_view.modified_host = src.modified_host;
-  return sub_view;
-}
-
-template< class DstViewType ,
-          class T , class L , class D , class M ,
-          class ArgType0 , class ArgType1 , class ArgType2 , class ArgType3 ,
-          class ArgType4 , class ArgType5 >
-DstViewType
-subview( const DualView<T,L,D,M> & src ,
-         const ArgType0 & arg0 ,
-         const ArgType1 & arg1 ,
-         const ArgType2 & arg2 ,
-         const ArgType3 & arg3 ,
-         const ArgType4 & arg4 ,
-         const ArgType5 & arg5 )
-{
-  DstViewType sub_view;
-  sub_view.d_view = subview<typename DstViewType::t_dev>(src.d_view,arg0,arg1,arg2,arg3,arg4,arg5);
-  sub_view.h_view = subview<typename DstViewType::t_host>(src.h_view,arg0,arg1,arg2,arg3,arg4,arg5);
-  sub_view.modified_device = src.modified_device;
-  sub_view.modified_host = src.modified_host;
-  return sub_view;
-}
-
-template< class DstViewType ,
-          class T , class L , class D , class M ,
-          class ArgType0 , class ArgType1 , class ArgType2 , class ArgType3 ,
-          class ArgType4 , class ArgType5 , class ArgType6 >
-DstViewType
-subview( const DualView<T,L,D,M> & src ,
-         const ArgType0 & arg0 ,
-         const ArgType1 & arg1 ,
-         const ArgType2 & arg2 ,
-         const ArgType3 & arg3 ,
-         const ArgType4 & arg4 ,
-         const ArgType5 & arg5 ,
-         const ArgType6 & arg6 )
-{
-  DstViewType sub_view;
-  sub_view.d_view = subview<typename DstViewType::t_dev>(src.d_view,arg0,arg1,arg2,arg3,arg4,arg5,arg6);
-  sub_view.h_view = subview<typename DstViewType::t_host>(src.h_view,arg0,arg1,arg2,arg3,arg4,arg5,arg6);
-  sub_view.modified_device = src.modified_device;
-  sub_view.modified_host = src.modified_host;
-  return sub_view;
-}
-
-template< class DstViewType ,
-          class T , class L , class D , class M ,
-          class ArgType0 , class ArgType1 , class ArgType2 , class ArgType3 ,
-          class ArgType4 , class ArgType5 , class ArgType6 , class ArgType7 >
-DstViewType
-subview( const DualView<T,L,D,M> & src ,
-         const ArgType0 & arg0 ,
-         const ArgType1 & arg1 ,
-         const ArgType2 & arg2 ,
-         const ArgType3 & arg3 ,
-         const ArgType4 & arg4 ,
-         const ArgType5 & arg5 ,
-         const ArgType6 & arg6 ,
-         const ArgType7 & arg7 )
-{
-  DstViewType sub_view;
-  sub_view.d_view = subview<typename DstViewType::t_dev>(src.d_view,arg0,arg1,arg2,arg3,arg4,arg5,arg6,arg7);
-  sub_view.h_view = subview<typename DstViewType::t_host>(src.h_view,arg0,arg1,arg2,arg3,arg4,arg5,arg6,arg7);
-  sub_view.modified_device = src.modified_device;
-  sub_view.modified_host = src.modified_host;
-  return sub_view;
-}
-
-//
-// Partial specialization of Kokkos::deep_copy() for DualView objects.
-//
-
-template< class DT , class DL , class DD , class DM ,
-          class ST , class SL , class SD , class SM >
-void
-deep_copy (DualView<DT,DL,DD,DM> dst, // trust me, this must not be a reference
-           const DualView<ST,SL,SD,SM>& src )
-{
-  if (src.modified_device () >= src.modified_host ()) {
-    deep_copy (dst.d_view, src.d_view);
-    dst.template modify<typename DualView<DT,DL,DD,DM>::device_type> ();
-  } else {
-    deep_copy (dst.h_view, src.h_view);
-    dst.template modify<typename DualView<DT,DL,DD,DM>::host_mirror_device_type> ();
-  }
-}
-
-} // namespace Kokkos
-
-#endif
diff --git a/lib/kokkos/containers/src/Kokkos_Functional.hpp b/lib/kokkos/containers/src/Kokkos_Functional.hpp
deleted file mode 100644
index 74c3f7093c..0000000000
--- a/lib/kokkos/containers/src/Kokkos_Functional.hpp
+++ /dev/null
@@ -1,132 +0,0 @@
-#ifndef KOKKOS_FUNCTIONAL_HPP
-#define KOKKOS_FUNCTIONAL_HPP
-
-#include <Kokkos_Macros.hpp>
-#include <impl/Kokkos_Functional_impl.hpp>
-
-namespace Kokkos {
-
-// These should work for most types
-
-template <typename T>
-struct pod_hash
-{
-  typedef T argument_type;
-  typedef T first_argument_type;
-  typedef uint32_t second_argument_type;
-  typedef uint32_t result_type;
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  uint32_t operator()(T const & t) const
-  { return Impl::MurmurHash3_x86_32( &t, sizeof(T), 0); }
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  uint32_t operator()(T const & t, uint32_t seed) const
-  { return Impl::MurmurHash3_x86_32( &t, sizeof(T), seed); }
-};
-
-template <typename T>
-struct pod_equal_to
-{
-  typedef T first_argument_type;
-  typedef T second_argument_type;
-  typedef bool result_type;
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  bool operator()(T const & a, T const & b) const
-  { return Impl::bitwise_equal(&a,&b); }
-};
-
-template <typename T>
-struct pod_not_equal_to
-{
-  typedef T first_argument_type;
-  typedef T second_argument_type;
-  typedef bool result_type;
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  bool operator()(T const & a, T const & b) const
-  { return !Impl::bitwise_equal(&a,&b); }
-};
-
-template <typename T>
-struct equal_to
-{
-  typedef T first_argument_type;
-  typedef T second_argument_type;
-  typedef bool result_type;
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  bool operator()(T const & a, T const & b) const
-  { return a == b; }
-};
-
-template <typename T>
-struct not_equal_to
-{
-  typedef T first_argument_type;
-  typedef T second_argument_type;
-  typedef bool result_type;
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  bool operator()(T const & a, T const & b) const
-  { return a != b; }
-};
-
-
-template <typename T>
-struct greater
-{
-  typedef T first_argument_type;
-  typedef T second_argument_type;
-  typedef bool result_type;
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  bool operator()(T const & a, T const & b) const
-  { return a > b; }
-};
-
-
-template <typename T>
-struct less
-{
-  typedef T first_argument_type;
-  typedef T second_argument_type;
-  typedef bool result_type;
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  bool operator()(T const & a, T const & b) const
-  { return a < b; }
-};
-
-template <typename T>
-struct greater_equal
-{
-  typedef T first_argument_type;
-  typedef T second_argument_type;
-  typedef bool result_type;
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  bool operator()(T const & a, T const & b) const
-  { return a >= b; }
-};
-
-
-template <typename T>
-struct less_equal
-{
-  typedef T first_argument_type;
-  typedef T second_argument_type;
-  typedef bool result_type;
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  bool operator()(T const & a, T const & b) const
-  { return a <= b; }
-};
-
-} // namespace Kokkos
-
-
-#endif //KOKKOS_FUNCTIONAL_HPP
-
-
diff --git a/lib/kokkos/containers/src/Kokkos_StaticCrsGraph.hpp b/lib/kokkos/containers/src/Kokkos_StaticCrsGraph.hpp
deleted file mode 100644
index ff25483794..0000000000
--- a/lib/kokkos/containers/src/Kokkos_StaticCrsGraph.hpp
+++ /dev/null
@@ -1,227 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                             Kokkos
-//         Manycore Performance-Portable Multidimensional Arrays
-//
-//              Copyright (2012) Sandia Corporation
-// 
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-// 
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_STATICCRSGRAPH_HPP
-#define KOKKOS_STATICCRSGRAPH_HPP
-
-#include <string>
-#include <vector>
-
-#include <Kokkos_View.hpp>
-#include <Kokkos_Parallel.hpp> // for parallel_reduce
-
-namespace Kokkos {
-
-/// \class StaticCrsGraph
-/// \brief Compressed row storage array.
-///
-/// \tparam DataType The type of stored entries.  If a StaticCrsGraph is
-///   used as the graph of a sparse matrix, then this is usually an
-///   integer type, the type of the column indices in the sparse
-///   matrix.
-///
-/// \tparam Arg1Type The second template parameter, corresponding
-///   either to the Device type (if there are no more template
-///   parameters) or to the Layout type (if there is at least one more
-///   template parameter).
-///
-/// \tparam Arg2Type The third template parameter, which if provided
-///   corresponds to the Device type.
-///
-/// \tparam SizeType The type of row offsets.  Usually the default
-///   parameter suffices.  However, setting a nondefault value is
-///   necessary in some cases, for example, if you want to have a
-///   sparse matrices with dimensions (and therefore column indices)
-///   that fit in \c int, but want to store more than <tt>INT_MAX</tt>
-///   entries in the sparse matrix.
-///
-/// A row has a range of entries:
-/// <ul>
-/// <li> <tt> row_map[i0] <= entry < row_map[i0+1] </tt> </li>
-/// <li> <tt> 0 <= i1 < row_map[i0+1] - row_map[i0] </tt> </li>
-/// <li> <tt> entries( entry ,            i2 , i3 , ... ); </tt> </li>
-/// <li> <tt> entries( row_map[i0] + i1 , i2 , i3 , ... ); </tt> </li>
-/// </ul>
-template< class DataType,
-          class Arg1Type,
-          class Arg2Type = void,
-          typename SizeType = typename ViewTraits<DataType*, Arg1Type, Arg2Type, void >::size_type>
-class StaticCrsGraph {
-private:
-  typedef ViewTraits<DataType*, Arg1Type, Arg2Type, void> traits;
-
-public:
-  typedef DataType                                            data_type;
-  typedef typename traits::array_layout                       array_layout;
-  typedef typename traits::device_type                        device_type;
-  typedef SizeType                                            size_type;
-
-  typedef StaticCrsGraph< DataType , Arg1Type , Arg2Type , SizeType > staticcrsgraph_type;
-  typedef StaticCrsGraph< DataType , array_layout , typename device_type::host_mirror_device_type , SizeType > HostMirror;
-  //typedef StaticCrsGraph< DataType , array_layout , Kokkos::Threads , SizeType > HostMirror;
-  typedef View< const size_type* , array_layout, device_type >  row_map_type;
-  typedef View<       DataType*  , array_layout, device_type >  entries_type;
-
-  entries_type entries;
-  row_map_type row_map;
-
-  //! Construct an empty view.
-  StaticCrsGraph () : entries(), row_map() {}
-
-  //! Copy constructor (shallow copy).
-  StaticCrsGraph (const StaticCrsGraph& rhs) : entries (rhs.entries), row_map (rhs.row_map)
-  {}
-
-  template<class EntriesType, class RowMapType>
-  StaticCrsGraph (const EntriesType& entries_,const RowMapType& row_map_) : entries (entries_), row_map (row_map_)
-  {}
-
-  /** \brief  Assign to a view of the rhs array.
-   *          If the old view is the last view
-   *          then allocated memory is deallocated.
-   */
-  StaticCrsGraph& operator= (const StaticCrsGraph& rhs) {
-    entries = rhs.entries;
-    row_map = rhs.row_map;
-    return *this;
-  }
-
-  /**  \brief  Destroy this view of the array.
-   *           If the last view then allocated memory is deallocated.
-   */
-  ~StaticCrsGraph() {}
-
-  size_t numRows() const {
-    return row_map.dimension_0()>0?row_map.dimension_0()-1:0;
-  }
-
-};
-
-//----------------------------------------------------------------------------
-
-template< class StaticCrsGraphType , class InputSizeType >
-typename StaticCrsGraphType::staticcrsgraph_type
-create_staticcrsgraph( const std::string & label ,
-                 const std::vector< InputSizeType > & input );
-
-template< class StaticCrsGraphType , class InputSizeType >
-typename StaticCrsGraphType::staticcrsgraph_type
-create_staticcrsgraph( const std::string & label ,
-                 const std::vector< std::vector< InputSizeType > > & input );
-
-//----------------------------------------------------------------------------
-
-template< class DataType ,
-          class Arg1Type ,
-          class Arg2Type ,
-          typename SizeType >
-typename StaticCrsGraph< DataType , Arg1Type , Arg2Type , SizeType >::HostMirror
-create_mirror_view( const StaticCrsGraph<DataType,Arg1Type,Arg2Type,SizeType > & input );
-
-template< class DataType ,
-          class Arg1Type ,
-          class Arg2Type ,
-          typename SizeType >
-typename StaticCrsGraph< DataType , Arg1Type , Arg2Type , SizeType >::HostMirror
-create_mirror( const StaticCrsGraph<DataType,Arg1Type,Arg2Type,SizeType > & input );
-
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#include <impl/Kokkos_StaticCrsGraph_factory.hpp>
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-template< class GraphType >
-struct StaticCrsGraphMaximumEntry {
-
-  typedef typename GraphType::device_type device_type ;
-  typedef typename GraphType::data_type value_type ;
-
-  const typename GraphType::entries_type entries ;
-
-  StaticCrsGraphMaximumEntry( const GraphType & graph ) : entries( graph.entries ) {}
-
-  KOKKOS_INLINE_FUNCTION
-  void operator()( const unsigned i , value_type & update ) const
-    { if ( update < entries(i) ) update = entries(i); }
-
-  KOKKOS_INLINE_FUNCTION
-  void init( value_type & update ) const
-    { update = 0 ; }
-
-  KOKKOS_INLINE_FUNCTION
-  void join( volatile value_type & update ,
-             volatile const value_type & input ) const
-    { if ( update < input ) update = input ; }
-};
-
-}
-
-template< class DataType, class Arg1Type, class Arg2Type, typename SizeType >
-DataType maximum_entry( const StaticCrsGraph< DataType , Arg1Type , Arg2Type , SizeType > & graph )
-{
-  typedef StaticCrsGraph<DataType,Arg1Type,Arg2Type,SizeType> GraphType ;
-  typedef Impl::StaticCrsGraphMaximumEntry< GraphType > FunctorType ;
-
-  DataType result = 0 ;
-  Kokkos::parallel_reduce( graph.entries.dimension_0(),
-                           FunctorType(graph), result );
-  return result ;
-}
-
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#endif /* #ifndef KOKKOS_CRSARRAY_HPP */
-
diff --git a/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp b/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp
deleted file mode 100644
index fb5b38a4af..0000000000
--- a/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp
+++ /dev/null
@@ -1,851 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-/// \file Kokkos_UnorderedMap.hpp
-/// \brief Declaration and definition of Kokkos::UnorderedMap.
-///
-/// This header file declares and defines Kokkos::UnorderedMap and its
-/// related nonmember functions.
-
-#ifndef KOKKOS_UNORDERED_MAP_HPP
-#define KOKKOS_UNORDERED_MAP_HPP
-
-#include <Kokkos_Macros.hpp>
-#include <Kokkos_Functional.hpp>
-#include <Kokkos_View.hpp>
-#include <Kokkos_Atomic.hpp>
-#include <Kokkos_HostSpace.hpp>
-
-#include <Kokkos_Bitset.hpp>
-
-#include <impl/Kokkos_Traits.hpp>
-#include <impl/Kokkos_UnorderedMap_impl.hpp>
-
-
-#include <iostream>
-
-#include <stdint.h>
-#include <stdexcept>
-
-
-namespace Kokkos {
-
-enum { UnorderedMapInvalidIndex = ~0u };
-
-/// \brief First element of the return value of UnorderedMap::insert().
-///
-/// Inserting an element into an UnorderedMap is not guaranteed to
-/// succeed.  There are three possible conditions:
-/// <ol>
-/// <li> <tt>INSERT_FAILED</tt>: The insert failed.  This usually
-///      means that the UnorderedMap ran out of space. </li>
-/// <li> <tt>INSERT_SUCCESS</tt>: The insert succeeded, and the key
-///      did <i>not</i> exist in the table before. </li>
-/// <li> <tt>INSERT_EXISTING</tt>: The insert succeeded, and the key
-///      <i>did</i> exist in the table before.  The new value was
-///      ignored and the old value was left in place. </li>
-/// </ol>
-
-class UnorderedMapInsertResult
-{
-private:
-  enum Status{
-     SUCCESS = 1u << 31
-   , EXISTING = 1u << 30
-   , FREED_EXISTING = 1u << 29
-   , LIST_LENGTH_MASK = ~(SUCCESS | EXISTING | FREED_EXISTING)
-  };
-
-public:
-  /// Did the map successful insert the key/value pair
-  KOKKOS_FORCEINLINE_FUNCTION
-  bool success() const { return (m_status & SUCCESS); }
-
-  /// Was the key already present in the map
-  KOKKOS_FORCEINLINE_FUNCTION
-  bool existing() const { return (m_status & EXISTING); }
-
-  /// Did the map fail to insert the key due to insufficent capacity
-  KOKKOS_FORCEINLINE_FUNCTION
-  bool failed() const { return m_index == UnorderedMapInvalidIndex; }
-
-  /// Did the map lose a race condition to insert a dupulicate key/value pair
-  /// where an index was claimed that needed to be released
-  KOKKOS_FORCEINLINE_FUNCTION
-  bool freed_existing() const { return (m_status & FREED_EXISTING); }
-
-  /// How many iterations through the insert loop did it take before the
-  /// map returned
-  KOKKOS_FORCEINLINE_FUNCTION
-  uint32_t list_position() const { return (m_status & LIST_LENGTH_MASK); }
-
-  /// Index where the key can be found as long as the insert did not fail
-  KOKKOS_FORCEINLINE_FUNCTION
-  uint32_t index() const { return m_index; }
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  UnorderedMapInsertResult()
-    : m_index(UnorderedMapInvalidIndex)
-    , m_status(0)
-  {}
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  void increment_list_position()
-  {
-    m_status += (list_position() < LIST_LENGTH_MASK) ? 1u : 0u;
-  }
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  void set_existing(uint32_t i, bool arg_freed_existing)
-  {
-    m_index = i;
-    m_status = EXISTING | (arg_freed_existing ? FREED_EXISTING : 0u) | list_position();
-  }
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  void set_success(uint32_t i)
-  {
-    m_index = i;
-    m_status = SUCCESS | list_position();
-  }
-
-private:
-  uint32_t m_index;
-  uint32_t m_status;
-};
-
-/// \class UnorderedMap
-/// \brief Thread-safe, performance-portable lookup table.
-///
-/// This class provides a lookup table.  In terms of functionality,
-/// this class compares to std::unordered_map (new in C++11).
-/// "Unordered" means that keys are not stored in any particular
-/// order, unlike (for example) std::map.  "Thread-safe" means that
-/// lookups, insertion, and deletion are safe to call by multiple
-/// threads in parallel.  "Performance-portable" means that parallel
-/// performance of these operations is reasonable, on multiple
-/// hardware platforms.  Platforms on which performance has been
-/// tested include conventional Intel x86 multicore processors, Intel
-/// Xeon Phi ("MIC"), and NVIDIA GPUs.
-///
-/// Parallel performance portability entails design decisions that
-/// might differ from one's expectation for a sequential interface.
-/// This particularly affects insertion of single elements.  In an
-/// interface intended for sequential use, insertion might reallocate
-/// memory if the original allocation did not suffice to hold the new
-/// element.  In this class, insertion does <i>not</i> reallocate
-/// memory.  This means that it might fail.  insert() returns an enum
-/// which indicates whether the insert failed.  There are three
-/// possible conditions:
-/// <ol>
-/// <li> <tt>INSERT_FAILED</tt>: The insert failed.  This usually
-///      means that the UnorderedMap ran out of space. </li>
-/// <li> <tt>INSERT_SUCCESS</tt>: The insert succeeded, and the key
-///      did <i>not</i> exist in the table before. </li>
-/// <li> <tt>INSERT_EXISTING</tt>: The insert succeeded, and the key
-///      <i>did</i> exist in the table before.  The new value was
-///      ignored and the old value was left in place. </li>
-/// </ol>
-///
-/// \tparam Key Type of keys of the lookup table.  If \c const, users
-///   are not allowed to add or remove keys, though they are allowed
-///   to change values.  In that case, the implementation may make
-///   optimizations specific to the <tt>Device</tt>.  For example, if
-///   <tt>Device</tt> is \c Cuda, it may use texture fetches to access
-///   keys.
-///
-/// \tparam Value Type of values stored in the lookup table.  You may use
-///   \c void here, in which case the table will be a set of keys.  If
-///   \c const, users are not allowed to change entries.
-///   In that case, the implementation may make
-///   optimizations specific to the \c Device, such as using texture
-///   fetches to access values.
-///
-/// \tparam Device The Kokkos Device type.
-///
-/// \tparam Hasher Definition of the hash function for instances of
-///   <tt>Key</tt>.  The default will calculate a bitwise hash.
-///
-/// \tparam EqualTo Definition of the equality function for instances of
-///   <tt>Key</tt>.  The default will do a bitwise equality comparison.
-///
-template <   typename Key
-           , typename Value
-           , typename Device = Kokkos::DefaultExecutionSpace
-           , typename Hasher = pod_hash<typename Impl::remove_const<Key>::type>
-           , typename EqualTo = pod_equal_to<typename Impl::remove_const<Key>::type>
-        >
-class UnorderedMap
-{
-public:
-  //! \name Public types and constants
-  //@{
-
-  //key_types
-  typedef Key declared_key_type;
-  typedef typename Impl::remove_const<declared_key_type>::type key_type;
-  typedef typename Impl::add_const<key_type>::type const_key_type;
-
-  //value_types
-  typedef Value declared_value_type;
-  typedef typename Impl::remove_const<declared_value_type>::type value_type;
-  typedef typename Impl::add_const<value_type>::type const_value_type;
-
-  typedef Device device_type;
-  typedef Hasher hasher_type;
-  typedef EqualTo  equal_to_type;
-  typedef uint32_t size_type;
-
-  //map_types
-  typedef UnorderedMap<declared_key_type,declared_value_type,device_type,hasher_type,equal_to_type> declared_map_type;
-  typedef UnorderedMap<key_type,value_type,device_type,hasher_type,equal_to_type>                   insertable_map_type;
-  typedef UnorderedMap<const_key_type,value_type,device_type,hasher_type,equal_to_type>             modifiable_map_type;
-  typedef UnorderedMap<const_key_type,const_value_type,device_type,hasher_type,equal_to_type>       const_map_type;
-
-  static const bool is_set = Impl::is_same<void,value_type>::value;
-  static const bool has_const_key = Impl::is_same<const_key_type,declared_key_type>::value;
-  static const bool has_const_value = is_set || Impl::is_same<const_value_type,declared_value_type>::value;
-
-  static const bool is_insertable_map = !has_const_key && (is_set || !has_const_value);
-  static const bool is_modifiable_map = has_const_key && !has_const_value;
-  static const bool is_const_map = has_const_key && has_const_value;
-
-
-  typedef UnorderedMapInsertResult insert_result;
-
-  typedef typename Device::host_mirror_device_type host_mirror_device_type;
-
-  typedef UnorderedMap<Key,Value,host_mirror_device_type,Hasher,EqualTo> HostMirror;
-
-  typedef Impl::UnorderedMapHistogram<const_map_type> histogram_type;
-
-  //@}
-
-private:
-  enum { invalid_index = ~static_cast<size_type>(0) };
-
-  typedef typename Impl::if_c< is_set, int, declared_value_type>::type impl_value_type;
-
-  typedef typename Impl::if_c<   is_insertable_map
-                               , View< key_type *, device_type>
-                               , View< const key_type *, device_type, MemoryTraits<RandomAccess> >
-                             >::type key_type_view;
-
-  typedef typename Impl::if_c<   is_insertable_map || is_modifiable_map
-                               , View< impl_value_type *, device_type>
-                               , View< const impl_value_type *, device_type, MemoryTraits<RandomAccess> >
-                             >::type value_type_view;
-
-  typedef typename Impl::if_c<   is_insertable_map
-                               , View< size_type *, device_type>
-                               , View< const size_type *, device_type, MemoryTraits<RandomAccess> >
-                             >::type size_type_view;
-
-  typedef typename Impl::if_c<   is_insertable_map
-                               , Bitset< device_type >
-                               , ConstBitset< device_type>
-                             >::type bitset_type;
-
-  enum { modified_idx = 0, erasable_idx = 1, failed_insert_idx = 2 };
-  enum { num_scalars = 3 };
-  typedef View< int[num_scalars], LayoutLeft, device_type> scalars_view;
-
-public:
-  //! \name Public member functions
-  //@{
-
-  UnorderedMap()
-    : m_bounded_insert()
-    , m_hasher()
-    , m_equal_to()
-    , m_size()
-    , m_available_indexes()
-    , m_hash_lists()
-    , m_next_index()
-    , m_keys()
-    , m_values()
-    , m_scalars()
-  {}
-
-  /// \brief Constructor
-  ///
-  /// \param capacity_hint [in] Initial guess of how many unique keys will be inserted into the map
-  /// \param hash [in] Hasher function for \c Key instances.  The
-  ///   default value usually suffices.
-  UnorderedMap(  size_type capacity_hint, hasher_type hasher = hasher_type(), equal_to_type equal_to = equal_to_type() )
-    : m_bounded_insert(true)
-    , m_hasher(hasher)
-    , m_equal_to(equal_to)
-    , m_size()
-    , m_available_indexes(calculate_capacity(capacity_hint))
-    , m_hash_lists(AllocateWithoutInitializing(), "UnorderedMap hash list", Impl::find_hash_size(capacity()))
-    , m_next_index(AllocateWithoutInitializing(), "UnorderedMap next index", capacity()+1) // +1 so that the *_at functions can always return a valid reference
-    , m_keys("UnorderedMap keys",capacity()+1)
-    , m_values("UnorderedMap values",(is_set? 1 : capacity()+1))
-    , m_scalars("UnorderedMap scalars")
-  {
-    if (!is_insertable_map) {
-      throw std::runtime_error("Cannot construct a non-insertable (i.e. const key_type) unordered_map");
-    }
-
-    Kokkos::deep_copy(m_hash_lists, invalid_index);
-    Kokkos::deep_copy(m_next_index, invalid_index);
-  }
-
-  void reset_failed_insert_flag()
-  {
-    reset_flag(failed_insert_idx);
-  }
-
-  histogram_type get_histogram()
-  {
-    return histogram_type(*this);
-  }
-
-  //! Clear all entries in the table.
-  void clear()
-  {
-    m_bounded_insert = true;
-
-    if (capacity() == 0) return;
-
-    m_available_indexes.clear();
-
-    Kokkos::deep_copy(m_hash_lists, invalid_index);
-    Kokkos::deep_copy(m_next_index, invalid_index);
-    {
-      const key_type tmp = key_type();
-      Kokkos::deep_copy(m_keys,tmp);
-    }
-    if (is_set){
-      const impl_value_type tmp = impl_value_type();
-      Kokkos::deep_copy(m_values,tmp);
-    }
-    {
-      Kokkos::deep_copy(m_scalars, 0);
-    }
-  }
-
-  /// \brief Change the capacity of the the map
-  ///
-  /// If there are no failed inserts the current size of the map will
-  /// be used as a lower bound for the input capacity.
-  /// If the map is not empty and does not have failed inserts
-  /// and the capacity changes then the current data is copied
-  /// into the resized / rehashed map.
-  ///
-  /// This is <i>not</i> a device function; it may <i>not</i> be
-  /// called in a parallel kernel.
-  bool rehash(size_type requested_capacity = 0)
-  {
-    const bool bounded_insert = (capacity() == 0) || (size() == 0u);
-    return rehash(requested_capacity, bounded_insert );
-  }
-
-  bool rehash(size_type requested_capacity, bool bounded_insert)
-  {
-    if(!is_insertable_map) return false;
-
-    const size_type curr_size = size();
-    requested_capacity = (requested_capacity < curr_size) ? curr_size : requested_capacity;
-
-    insertable_map_type tmp(requested_capacity, m_hasher, m_equal_to);
-
-    if (curr_size) {
-      tmp.m_bounded_insert = false;
-      Impl::UnorderedMapRehash<insertable_map_type> f(tmp,*this);
-      f.apply();
-    }
-    tmp.m_bounded_insert = bounded_insert;
-
-    *this = tmp;
-
-    return true;
-  }
-
-  /// \brief The number of entries in the table.
-  ///
-  /// This method has undefined behavior when erasable() is true.
-  ///
-  /// Note that this is not a device function; it cannot be called in
-  /// a parallel kernel.  The value is not stored as a variable; it
-  /// must be computed.
-  size_type size() const
-  {
-    if( capacity() == 0u ) return 0u;
-    if (modified()) {
-      m_size = m_available_indexes.count();
-      reset_flag(modified_idx);
-    }
-    return m_size;
-  }
-
-  /// \brief The current number of failed insert() calls.
-  ///
-  /// This is <i>not</i> a device function; it may <i>not</i> be
-  /// called in a parallel kernel.  The value is not stored as a
-  /// variable; it must be computed.
-  bool failed_insert() const
-  {
-    return get_flag(failed_insert_idx);
-  }
-
-  bool erasable() const
-  {
-    return is_insertable_map ? get_flag(erasable_idx) : false;
-  }
-
-  bool begin_erase()
-  {
-    bool result = !erasable();
-    if (is_insertable_map && result) {
-      device_type::fence();
-      set_flag(erasable_idx);
-      device_type::fence();
-    }
-    return result;
-  }
-
-  bool end_erase()
-  {
-    bool result = erasable();
-    if (is_insertable_map && result) {
-      device_type::fence();
-      Impl::UnorderedMapErase<declared_map_type> f(*this);
-      f.apply();
-      device_type::fence();
-      reset_flag(erasable_idx);
-    }
-    return result;
-  }
-
-  /// \brief The maximum number of entries that the table can hold.
-  ///
-  /// This <i>is</i> a device function; it may be called in a parallel
-  /// kernel.
-  KOKKOS_FORCEINLINE_FUNCTION
-  size_type capacity() const
-  { return m_available_indexes.size(); }
-
-  /// \brief The number of hash table "buckets."
-  ///
-  /// This is different than the number of entries that the table can
-  /// hold.  Each key hashes to an index in [0, hash_capacity() - 1].
-  /// That index can hold zero or more entries.  This class decides
-  /// what hash_capacity() should be, given the user's upper bound on
-  /// the number of entries the table must be able to hold.
-  ///
-  /// This <i>is</i> a device function; it may be called in a parallel
-  /// kernel.
-  KOKKOS_INLINE_FUNCTION
-  size_type hash_capacity() const
-  { return m_hash_lists.size(); }
-
-  //---------------------------------------------------------------------------
-  //---------------------------------------------------------------------------
-
-
-  /// This <i>is</i> a device function; it may be called in a parallel
-  /// kernel.  As discussed in the class documentation, it need not
-  /// succeed.  The return value tells you if it did.
-  ///
-  /// \param k [in] The key to attempt to insert.
-  /// \param v [in] The corresponding value to attempt to insert.  If
-  ///   using this class as a set (with Value = void), then you need not
-  ///   provide this value.
-  KOKKOS_INLINE_FUNCTION
-  insert_result insert(key_type const& k, impl_value_type const&v = impl_value_type()) const
-  {
-    insert_result result;
-
-    if ( !is_insertable_map || capacity() == 0u || m_scalars((int)erasable_idx) ) {
-      return result;
-    }
-
-    if ( !m_scalars((int)modified_idx) ) {
-      m_scalars((int)modified_idx) = true;
-    }
-
-    int volatile & failed_insert_ref = m_scalars((int)failed_insert_idx) ;
-
-    const size_type hash_value = m_hasher(k);
-    const size_type hash_list = hash_value % m_hash_lists.size();
-
-    size_type * curr_ptr   = & m_hash_lists[ hash_list ];
-    size_type new_index    = invalid_index ;
-
-    // Force integer multiply to long
-    size_type index_hint = static_cast<size_type>( (static_cast<double>(hash_list) * capacity()) / m_hash_lists.size());
-
-    size_type find_attempts = 0;
-
-    enum { bounded_find_attempts = 32u };
-    const size_type max_attempts = (m_bounded_insert && (bounded_find_attempts < m_available_indexes.max_hint()) ) ?
-                                    bounded_find_attempts :
-                                    m_available_indexes.max_hint();
-
-    bool not_done = true ;
-
-#if defined( __MIC__ )
-      #pragma noprefetch
-#endif
-    while ( not_done ) {
-
-      // Continue searching the unordered list for this key,
-      // list will only be appended during insert phase.
-      // Need volatile_load as other threads may be appending.
-      size_type curr = volatile_load(curr_ptr);
-
-      KOKKOS_NONTEMPORAL_PREFETCH_LOAD(&m_keys[curr != invalid_index ? curr : 0]);
-#if defined( __MIC__ )
-      #pragma noprefetch
-#endif
-      while ( curr != invalid_index && ! m_equal_to( volatile_load(&m_keys[curr]), k) ) {
-        result.increment_list_position();
-        index_hint = curr;
-        curr_ptr = &m_next_index[curr];
-        curr = volatile_load(curr_ptr);
-        KOKKOS_NONTEMPORAL_PREFETCH_LOAD(&m_keys[curr != invalid_index ? curr : 0]);
-      }
-
-      //------------------------------------------------------------
-      // If key already present then return that index.
-      if ( curr != invalid_index ) {
-
-        const bool free_existing = new_index != invalid_index;
-        if ( free_existing ) {
-          // Previously claimed an unused entry that was not inserted.
-          // Release this unused entry immediately.
-          if (!m_available_indexes.reset(new_index) ) {
-            printf("Unable to free existing\n");
-          }
-
-        }
-
-        result.set_existing(curr, free_existing);
-        not_done = false ;
-      }
-      //------------------------------------------------------------
-      // Key is not currently in the map.
-      // If the thread has claimed an entry try to insert now.
-      else {
-
-        //------------------------------------------------------------
-        // If have not already claimed an unused entry then do so now.
-        if (new_index == invalid_index) {
-
-          bool found = false;
-          // use the hash_list as the flag for the search direction
-          Kokkos::tie(found, index_hint) = m_available_indexes.find_any_unset_near( index_hint, hash_list );
-
-          // found and index and this thread set it
-          if ( !found && ++find_attempts >= max_attempts ) {
-            failed_insert_ref = true;
-            not_done = false ;
-          }
-          else if (m_available_indexes.set(index_hint) ) {
-            new_index = index_hint;
-            // Set key and value
-            KOKKOS_NONTEMPORAL_PREFETCH_STORE(&m_keys[new_index]);
-            m_keys[new_index] = k ;
-
-            if (!is_set) {
-              KOKKOS_NONTEMPORAL_PREFETCH_STORE(&m_values[new_index]);
-              m_values[new_index] = v ;
-            }
-
-            // Do not proceed until key and value are updated in global memory
-            memory_fence();
-          }
-        }
-        else if (failed_insert_ref) {
-          not_done = false;
-        }
-
-        // Attempt to append claimed entry into the list.
-        // Another thread may also be trying to append the same list so protect with atomic.
-        if ( new_index != invalid_index &&
-             curr ==  atomic_compare_exchange(curr_ptr, static_cast<size_type>(invalid_index), new_index) ) {
-          // Succeeded in appending
-          result.set_success(new_index);
-          not_done = false ;
-        }
-      }
-    } // while ( not_done )
-
-    return result ;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  bool erase(key_type const& k) const
-  {
-    bool result = false;
-
-    if(is_insertable_map && 0u < capacity() && m_scalars((int)erasable_idx)) {
-
-      if ( ! m_scalars((int)modified_idx) ) {
-        m_scalars((int)modified_idx) = true;
-      }
-
-      size_type index = find(k);
-      if (valid_at(index)) {
-        m_available_indexes.reset(index);
-        result = true;
-      }
-    }
-
-    return result;
-  }
-
-  /// \brief Find the given key \c k, if it exists in the table.
-  ///
-  /// \return If the key exists in the table, the index of the
-  ///   value corresponding to that key; otherwise, an invalid index.
-  ///
-  /// This <i>is</i> a device function; it may be called in a parallel
-  /// kernel.
-  KOKKOS_INLINE_FUNCTION
-  size_type find( const key_type & k) const
-  {
-    size_type curr = 0u < capacity() ? m_hash_lists( m_hasher(k) % m_hash_lists.size() ) : invalid_index ;
-
-    KOKKOS_NONTEMPORAL_PREFETCH_LOAD(&m_keys[curr != invalid_index ? curr : 0]);
-    while (curr != invalid_index && !m_equal_to( m_keys[curr], k) ) {
-      KOKKOS_NONTEMPORAL_PREFETCH_LOAD(&m_keys[curr != invalid_index ? curr : 0]);
-      curr = m_next_index[curr];
-    }
-
-    return curr;
-  }
-
-  /// \brief Does the key exist in the map
-  ///
-  /// This <i>is</i> a device function; it may be called in a parallel
-  /// kernel.
-  KOKKOS_INLINE_FUNCTION
-  bool exists( const key_type & k) const
-  {
-    return valid_at(find(k));
-  }
-
-
-  /// \brief Get the value with \c i as its direct index.
-  ///
-  /// \param i [in] Index directly into the array of entries.
-  ///
-  /// This <i>is</i> a device function; it may be called in a parallel
-  /// kernel.
-  ///
-  /// 'const value_type' via Cuda texture fetch must return by value.
-  KOKKOS_FORCEINLINE_FUNCTION
-  typename Impl::if_c< (is_set || has_const_value), impl_value_type, impl_value_type &>::type
-  value_at(size_type i) const
-  {
-    return m_values[ is_set ? 0 : (i < capacity() ? i : capacity()) ];
-  }
-
-  /// \brief Get the key with \c i as its direct index.
-  ///
-  /// \param i [in] Index directly into the array of entries.
-  ///
-  /// This <i>is</i> a device function; it may be called in a parallel
-  /// kernel.
-  KOKKOS_FORCEINLINE_FUNCTION
-  key_type key_at(size_type i) const
-  {
-    return m_keys[ i < capacity() ? i : capacity() ];
-  }
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  bool valid_at(size_type i) const
-  {
-    return m_available_indexes.test(i);
-  }
-
-  template <typename SKey, typename SValue>
-  UnorderedMap( UnorderedMap<SKey,SValue,Device,Hasher,EqualTo> const& src,
-                typename Impl::enable_if< Impl::UnorderedMapCanAssign<declared_key_type,declared_value_type,SKey,SValue>::value,int>::type = 0
-              )
-    : m_bounded_insert(src.m_bounded_insert)
-    , m_hasher(src.m_hasher)
-    , m_equal_to(src.m_equal_to)
-    , m_size(src.m_size)
-    , m_available_indexes(src.m_available_indexes)
-    , m_hash_lists(src.m_hash_lists)
-    , m_next_index(src.m_next_index)
-    , m_keys(src.m_keys)
-    , m_values(src.m_values)
-    , m_scalars(src.m_scalars)
-  {}
-
-
-  template <typename SKey, typename SValue>
-  typename Impl::enable_if< Impl::UnorderedMapCanAssign<declared_key_type,declared_value_type,SKey,SValue>::value
-                           ,declared_map_type & >::type
-  operator=( UnorderedMap<SKey,SValue,Device,Hasher,EqualTo> const& src)
-  {
-    m_bounded_insert = src.m_bounded_insert;
-    m_hasher = src.m_hasher;
-    m_equal_to = src.m_equal_to;
-    m_size = src.m_size;
-    m_available_indexes = src.m_available_indexes;
-    m_hash_lists = src.m_hash_lists;
-    m_next_index = src.m_next_index;
-    m_keys = src.m_keys;
-    m_values = src.m_values;
-    m_scalars = src.m_scalars;
-    return *this;
-  }
-
-  template <typename SKey, typename SValue, typename SDevice>
-  typename Impl::enable_if< Impl::is_same< typename Impl::remove_const<SKey>::type, key_type>::value &&
-                            Impl::is_same< typename Impl::remove_const<SValue>::type, value_type>::value
-                          >::type
-  create_copy_view( UnorderedMap<SKey, SValue, SDevice, Hasher,EqualTo> const& src)
-  {
-    if (m_hash_lists.ptr_on_device() != src.m_hash_lists.ptr_on_device()) {
-
-      insertable_map_type tmp;
-
-      tmp.m_bounded_insert = src.m_bounded_insert;
-      tmp.m_hasher = src.m_hasher;
-      tmp.m_equal_to = src.m_equal_to;
-      tmp.m_size = src.size();
-      tmp.m_available_indexes = bitset_type( src.capacity() );
-      tmp.m_hash_lists        = size_type_view( AllocateWithoutInitializing(), "UnorderedMap hash list", src.m_hash_lists.size() );
-      tmp.m_next_index        = size_type_view( AllocateWithoutInitializing(), "UnorderedMap next index", src.m_next_index.size() );
-      tmp.m_keys              = key_type_view( AllocateWithoutInitializing(), "UnorderedMap keys", src.m_keys.size() );
-      tmp.m_values            = value_type_view( AllocateWithoutInitializing(), "UnorderedMap values", src.m_values.size() );
-      tmp.m_scalars           = scalars_view("UnorderedMap scalars");
-
-      Kokkos::deep_copy(tmp.m_available_indexes, src.m_available_indexes);
-
-      typedef Kokkos::Impl::DeepCopy< typename device_type::memory_space, typename SDevice::memory_space > raw_deep_copy;
-
-      raw_deep_copy(tmp.m_hash_lists.ptr_on_device(), src.m_hash_lists.ptr_on_device(), sizeof(size_type)*src.m_hash_lists.size());
-      raw_deep_copy(tmp.m_next_index.ptr_on_device(), src.m_next_index.ptr_on_device(), sizeof(size_type)*src.m_next_index.size());
-      raw_deep_copy(tmp.m_keys.ptr_on_device(), src.m_keys.ptr_on_device(), sizeof(key_type)*src.m_keys.size());
-      if (!is_set) {
-        raw_deep_copy(tmp.m_values.ptr_on_device(), src.m_values.ptr_on_device(), sizeof(impl_value_type)*src.m_values.size());
-      }
-      raw_deep_copy(tmp.m_scalars.ptr_on_device(), src.m_scalars.ptr_on_device(), sizeof(int)*num_scalars );
-
-      *this = tmp;
-    }
-  }
-
-  //@}
-private: // private member functions
-
-  bool modified() const
-  {
-    return get_flag(modified_idx);
-  }
-
-  void set_flag(int flag) const
-  {
-    typedef Kokkos::Impl::DeepCopy< typename device_type::memory_space, Kokkos::HostSpace > raw_deep_copy;
-    const int true_ = true;
-    raw_deep_copy(m_scalars.ptr_on_device() + flag, &true_, sizeof(int));
-  }
-
-  void reset_flag(int flag) const
-  {
-    typedef Kokkos::Impl::DeepCopy< typename device_type::memory_space, Kokkos::HostSpace > raw_deep_copy;
-    const int false_ = false;
-    raw_deep_copy(m_scalars.ptr_on_device() + flag, &false_, sizeof(int));
-  }
-
-  bool get_flag(int flag) const
-  {
-    typedef Kokkos::Impl::DeepCopy< Kokkos::HostSpace, typename device_type::memory_space > raw_deep_copy;
-    int result = false;
-    raw_deep_copy(&result, m_scalars.ptr_on_device() + flag, sizeof(int));
-    return result;
-  }
-
-  static uint32_t calculate_capacity(uint32_t capacity_hint)
-  {
-    // increase by 16% and round to nears multiple of 128
-    return capacity_hint ? ((static_cast<uint32_t>(7ull*capacity_hint/6u) + 127u)/128u)*128u : 128u;
-  }
-
-private: // private members
-  bool              m_bounded_insert;
-  hasher_type       m_hasher;
-  equal_to_type     m_equal_to;
-  mutable size_type m_size;
-  bitset_type       m_available_indexes;
-  size_type_view    m_hash_lists;
-  size_type_view    m_next_index;
-  key_type_view     m_keys;
-  value_type_view   m_values;
-  scalars_view      m_scalars;
-
-  template <typename KKey, typename VValue, typename DDevice, typename HHash, typename EEqualTo>
-  friend class UnorderedMap;
-
-  template <typename UMap>
-  friend struct Impl::UnorderedMapErase;
-
-  template <typename UMap>
-  friend struct Impl::UnorderedMapHistogram;
-
-  template <typename UMap>
-  friend struct Impl::UnorderedMapPrint;
-};
-
-// Specialization of deep_copy for two UnorderedMap objects.
-template <  typename DKey, typename DT, typename DDevice
-          , typename SKey, typename ST, typename SDevice
-          , typename Hasher, typename EqualTo >
-inline void deep_copy(         UnorderedMap<DKey, DT, DDevice, Hasher, EqualTo> & dst
-                       , const UnorderedMap<SKey, ST, SDevice, Hasher, EqualTo> & src )
-{
-  dst.create_copy_view(src);
-}
-
-
-} // namespace Kokkos
-
-#endif //KOKKOS_UNORDERED_MAP_HPP
diff --git a/lib/kokkos/containers/src/Kokkos_Vector.hpp b/lib/kokkos/containers/src/Kokkos_Vector.hpp
deleted file mode 100644
index aef2d89422..0000000000
--- a/lib/kokkos/containers/src/Kokkos_Vector.hpp
+++ /dev/null
@@ -1,282 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                             Kokkos
-//         Manycore Performance-Portable Multidimensional Arrays
-//
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_VECTOR_HPP
-#define KOKKOS_VECTOR_HPP
-
-#include <Kokkos_Macros.hpp>
-#include <Kokkos_DualView.hpp>
-
-/* Drop in replacement for std::vector based on Kokkos::DualView
- * Most functions only work on the host (it will not compile if called from device kernel)
- *
- */
-  namespace Kokkos {
-
-template <typename Scalar, class Device = Kokkos::DefaultExecutionSpace >
-class vector : public DualView<Scalar*,LayoutLeft,Device> {
-public:
-  typedef Device device_type;
-  typedef Scalar value_type;
-  typedef Scalar* pointer;
-  typedef const Scalar* const_pointer;
-  typedef Scalar* reference;
-  typedef const Scalar* const_reference;
-  typedef Scalar* iterator;
-  typedef const Scalar* const_iterator;
-
-private:
-  size_t _size;
-  typedef size_t size_type;
-  float _extra_storage;
-  typedef DualView<Scalar*,LayoutLeft,Device> DV;
-
-
-public:
-  inline Scalar& operator() (int i) const {return DV::h_view(i);};
-  inline Scalar& operator[] (int i) const {return DV::h_view(i);};
-
-
-  /* Member functions which behave like std::vector functions */
-
-  vector():DV() {
-    _size = 0;
-    _extra_storage = 1.1;
-    DV::modified_host = 1;
-  };
-
-
-  vector(int n, Scalar val=Scalar()):DualView<Scalar*,LayoutLeft,Device>("Vector",size_t(n*(1.1))) {
-    _size = n;
-    _extra_storage = 1.1;
-    DV::modified_host = 1;
-
-    assign(n,val);
-  }
-
-
-  void resize(size_t n) {
-    if(n>=capacity())
-      DV::resize(size_t (n*_extra_storage));
-    _size = n;
-  }
-
-  void resize(size_t n, const Scalar& val) {
-    assign(n,val);
-  }
-
-  void assign (size_t n, const Scalar& val) {
-
-    /* Resize if necessary (behavour of std:vector) */
-
-    if(n>capacity())
-      DV::resize(size_t (n*_extra_storage));
-    _size = n;
-
-          /* Assign value either on host or on device */
-
-    if( DV::modified_host >= DV::modified_device ) {
-      set_functor_host f(DV::h_view,val);
-      parallel_for(n,f);
-      DV::t_host::device_type::fence();
-      DV::modified_host++;
-    } else {
-      set_functor f(DV::d_view,val);
-      parallel_for(n,f);
-      DV::t_dev::device_type::fence();
-      DV::modified_device++;
-    }
-  }
-
-  void reserve(size_t n) {
-    DV::resize(size_t (n*_extra_storage));
-  }
-
-  void push_back(Scalar val) {
-    DV::modified_host++;
-    if(_size == capacity()) {
-      size_t new_size = _size*_extra_storage;
-      if(new_size == _size) new_size++;
-      DV::resize(new_size);
-    }
-
-    DV::h_view(_size) = val;
-    _size++;
-
-  };
-
-  void pop_back() {
-    _size--;
-  };
-
-  void clear() {
-    _size = 0;
-  }
-
-  size_type size() const {return _size;};
-  size_type max_size() const {return 2000000000;}
-  size_type capacity() const {return DV::capacity();};
-  bool empty() const {return _size==0;};
-
-  iterator begin() const {return &DV::h_view(0);};
-
-  iterator end() const {return &DV::h_view(_size);};
-
-
-  /* std::algorithms wich work originally with iterators, here they are implemented as member functions */
-
-  size_t
-  lower_bound (const size_t& start,
-               const size_t& theEnd,
-               const Scalar& comp_val) const
-  {
-    int lower = start; // FIXME (mfh 24 Apr 2014) narrowing conversion
-    int upper = _size > theEnd? theEnd : _size-1; // FIXME (mfh 24 Apr 2014) narrowing conversion
-    if (upper <= lower) {
-      return theEnd;
-    }
-
-    Scalar lower_val = DV::h_view(lower);
-    Scalar upper_val = DV::h_view(upper);
-    size_t idx = (upper+lower)/2;
-    Scalar val = DV::h_view(idx);
-    if(val>upper_val) return upper;
-    if(val<lower_val) return start;
-
-    while(upper>lower) {
-      if(comp_val>val) {
-        lower = ++idx;
-      } else {
-        upper = idx;
-      }
-      idx = (upper+lower)/2;
-      val = DV::h_view(idx);
-    }
-    return idx;
-  }
-
-  bool is_sorted() {
-    for(int i=0;i<_size-1;i++) {
-      if(DV::h_view(i)>DV::h_view(i+1)) return false;
-    }
-    return true;
-  }
-
-  iterator find(Scalar val) const {
-    if(_size == 0) return end();
-
-    int upper,lower,current;
-    current = _size/2;
-    upper = _size-1;
-    lower = 0;
-
-    if((val<DV::h_view(0)) || (val>DV::h_view(_size-1)) ) return end();
-
-    while(upper>lower)
-    {
-      if(val>DV::h_view(current)) lower = current+1;
-      else upper = current;
-      current = (upper+lower)/2;
-    }
-
-    if(val==DV::h_view(current)) return &DV::h_view(current);
-    else return end();
-  }
-
-  /* Additional functions for data management */
-
-  void device_to_host(){
-    deep_copy(DV::h_view,DV::d_view);
-  }
-  void host_to_device() const {
-    deep_copy(DV::d_view,DV::h_view);
-  }
-
-  void on_host() {
-    DV::modified_host = DV::modified_device + 1;
-  }
-  void on_device() {
-    DV::modified_device = DV::modified_host + 1;
-  }
-
-  void set_overallocation(float extra) {
-    _extra_storage = 1.0 + extra;
-  }
-
-
-public:
-  struct set_functor {
-    typedef typename DV::t_dev::device_type device_type;
-    typename DV::t_dev _data;
-    Scalar _val;
-
-    set_functor(typename DV::t_dev data, Scalar val) :
-      _data(data),_val(val) {}
-
-    KOKKOS_INLINE_FUNCTION
-    void operator() (const int &i) const {
-      _data(i) = _val;
-    }
-  };
-
-  struct set_functor_host {
-    typedef typename DV::t_host::device_type device_type;
-    typename DV::t_host _data;
-    Scalar _val;
-
-    set_functor_host(typename DV::t_host data, Scalar val) :
-      _data(data),_val(val) {}
-
-    KOKKOS_INLINE_FUNCTION
-    void operator() (const int &i) const {
-      _data(i) = _val;
-    }
-  };
-
-};
-
-
-}
-#endif
diff --git a/lib/kokkos/containers/src/impl/Kokkos_Bitset_impl.hpp b/lib/kokkos/containers/src/impl/Kokkos_Bitset_impl.hpp
deleted file mode 100644
index 17ad3599fc..0000000000
--- a/lib/kokkos/containers/src/impl/Kokkos_Bitset_impl.hpp
+++ /dev/null
@@ -1,173 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_BITSET_IMPL_HPP
-#define KOKKOS_BITSET_IMPL_HPP
-
-#include <Kokkos_Macros.hpp>
-#include <stdint.h>
-
-#include <cstdio>
-#include <climits>
-#include <iostream>
-#include <iomanip>
-
-namespace Kokkos { namespace Impl {
-
-KOKKOS_FORCEINLINE_FUNCTION
-unsigned rotate_right(unsigned i, int r)
-{
-  enum { size = static_cast<int>(sizeof(unsigned)*CHAR_BIT) };
-  return r ? ((i >> r) | (i << (size-r))) : i ;
-}
-
-KOKKOS_FORCEINLINE_FUNCTION
-int bit_scan_forward(unsigned i)
-{
-#if defined( __CUDA_ARCH__ )
-  return __ffs(i) - 1;
-#elif defined( __GNUC__ ) || defined( __GNUG__ )
-  return __builtin_ffs(i) - 1;
-#elif defined( __INTEL_COMPILER )
-  return _bit_scan_forward(i);
-#else
-
-  unsigned t = 1u;
-  int r = 0;
-  while (i && (i & t == 0))
-  {
-    t = t << 1;
-    ++r;
-  }
-  return r;
-#endif
-}
-
-
-KOKKOS_FORCEINLINE_FUNCTION
-int bit_scan_reverse(unsigned i)
-{
-  enum { shift = static_cast<int>(sizeof(unsigned)*CHAR_BIT - 1) };
-#if defined( __CUDA_ARCH__ )
-  return shift - __clz(i);
-#elif defined( __GNUC__ ) || defined( __GNUG__ )
-  return shift - __builtin_clz(i);
-#elif defined( __INTEL_COMPILER )
-  return _bit_scan_reverse(i);
-#else
-  unsigned t = 1u << shift;
-  int r = 0;
-  while (i && (i & t == 0))
-  {
-    t = t >> 1;
-    ++r;
-  }
-  return r;
-#endif
-}
-
-
-// count the bits set
-KOKKOS_FORCEINLINE_FUNCTION
-int popcount(unsigned i)
-{
-#if defined( __CUDA_ARCH__ )
-  return __popc(i);
-#elif defined( __GNUC__ ) || defined( __GNUG__ )
-  return __builtin_popcount(i);
-#elif defined ( __INTEL_COMPILER )
-  return _popcnt32(i);
-#else
-  // http://graphics.stanford.edu/~seander/bithacks.html#CountBitsSetNaive
-  i = i - ((i >> 1) & ~0u/3u);                                         // temp
-  i = (i & ~0u/15u*3u) + ((i >> 2) & ~0u/15u*3u);                      // temp
-  i = (i + (i >> 4)) & ~0u/255u*15u;                                   // temp
-  return (int)((i * (~0u/255u)) >> (sizeof(unsigned) - 1) * CHAR_BIT); // count
-#endif
-}
-
-
-template <typename Bitset>
-struct BitsetCount
-{
-  typedef Bitset bitset_type;
-  typedef typename bitset_type::device_type device_type;
-  typedef typename bitset_type::size_type size_type;
-  typedef size_type value_type;
-
-  bitset_type m_bitset;
-
-  BitsetCount( bitset_type const& bitset)
-    : m_bitset(bitset)
-  {}
-
-  size_type apply() const
-  {
-    size_type count = 0u;
-    parallel_reduce(m_bitset.m_blocks.size(), *this, count);
-    return count;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  static void init( value_type & count)
-  {
-    count = 0u;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  static void join( volatile value_type & count, const volatile size_type & incr )
-  {
-    count += incr;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  void operator()( size_type i, value_type & count) const
-  {
-    count += popcount(m_bitset.m_blocks[i]);
-  }
-};
-
-}} //Kokkos::Impl
-
-#endif // KOKKOS_BITSET_IMPL_HPP
-
diff --git a/lib/kokkos/containers/src/impl/Kokkos_Functional_impl.hpp b/lib/kokkos/containers/src/impl/Kokkos_Functional_impl.hpp
deleted file mode 100644
index 647024f48f..0000000000
--- a/lib/kokkos/containers/src/impl/Kokkos_Functional_impl.hpp
+++ /dev/null
@@ -1,154 +0,0 @@
-#ifndef KOKKOS_FUNCTIONAL_IMPL_HPP
-#define KOKKOS_FUNCTIONAL_IMPL_HPP
-
-#include <Kokkos_Macros.hpp>
-#include <stdint.h>
-
-namespace Kokkos { namespace Impl {
-
-// MurmurHash3 was written by Austin Appleby, and is placed in the public
-// domain. The author hereby disclaims copyright to this source code.
-KOKKOS_FORCEINLINE_FUNCTION
-uint32_t getblock32 ( const uint8_t * p, int i )
-{
-// used to avoid aliasing error which could cause errors with
-// forced inlining
-  return    ((uint32_t)p[i*4+0])
-          | ((uint32_t)p[i*4+1] << 8)
-          | ((uint32_t)p[i*4+2] << 16)
-          | ((uint32_t)p[i*4+3] << 24);
-}
-
-KOKKOS_FORCEINLINE_FUNCTION
-uint32_t rotl32 ( uint32_t x, int8_t r )
-{ return (x << r) | (x >> (32 - r)); }
-
-KOKKOS_FORCEINLINE_FUNCTION
-uint32_t fmix32 ( uint32_t h )
-{
-  h ^= h >> 16;
-  h *= 0x85ebca6b;
-  h ^= h >> 13;
-  h *= 0xc2b2ae35;
-  h ^= h >> 16;
-
-  return h;
-}
-
-KOKKOS_INLINE_FUNCTION
-uint32_t MurmurHash3_x86_32 ( const void * key, int len, uint32_t seed )
-{
-  const uint8_t * data = (const uint8_t*)key;
-  const int nblocks = len / 4;
-
-  uint32_t h1 = seed;
-
-  const uint32_t c1 = 0xcc9e2d51;
-  const uint32_t c2 = 0x1b873593;
-
-  //----------
-  // body
-
-  for(int i=0; i<nblocks; ++i)
-  {
-    uint32_t k1 = getblock32(data,i);
-
-    k1 *= c1;
-    k1 = rotl32(k1,15);
-    k1 *= c2;
-
-    h1 ^= k1;
-    h1 = rotl32(h1,13);
-    h1 = h1*5+0xe6546b64;
-  }
-
-  //----------
-  // tail
-
-  const uint8_t * tail = (const uint8_t*)(data + nblocks*4);
-
-  uint32_t k1 = 0;
-
-  switch(len & 3)
-  {
-  case 3: k1 ^= tail[2] << 16;
-  case 2: k1 ^= tail[1] << 8;
-  case 1: k1 ^= tail[0];
-          k1 *= c1; k1 = rotl32(k1,15); k1 *= c2; h1 ^= k1;
-  };
-
-  //----------
-  // finalization
-
-  h1 ^= len;
-
-  h1 = fmix32(h1);
-
-  return h1;
-}
-
-
-#if defined( __GNUC__ ) /* GNU C   */ || \
-    defined( __GNUG__ ) /* GNU C++ */ || \
-    defined( __clang__ )
-
-#define KOKKOS_MAY_ALIAS __attribute__((__may_alias__))
-
-#else
-
-#define KOKKOS_MAY_ALIAS
-
-#endif
-
-template <typename T>
-KOKKOS_FORCEINLINE_FUNCTION
-bool bitwise_equal(T const * const a_ptr, T const * const b_ptr)
-{
-  typedef uint64_t KOKKOS_MAY_ALIAS T64;
-  typedef uint32_t KOKKOS_MAY_ALIAS T32;
-  typedef uint16_t KOKKOS_MAY_ALIAS T16;
-  typedef uint8_t  KOKKOS_MAY_ALIAS T8;
-
-  enum {
-    NUM_8  = sizeof(T),
-    NUM_16 = NUM_8 / 2,
-    NUM_32 = NUM_8 / 4,
-    NUM_64 = NUM_8 / 8
-  };
-
-  union {
-    T   const * const ptr;
-    T64 const * const ptr64;
-    T32 const * const ptr32;
-    T16 const * const ptr16;
-    T8  const * const ptr8;
-  } a = {a_ptr}, b = {b_ptr};
-
-  bool result = true;
-
-  for (int i=0; i < NUM_64; ++i) {
-    result = result && a.ptr64[i] == b.ptr64[i];
-  }
-
-  if ( NUM_64*2 < NUM_32 ) {
-    result = result && a.ptr32[NUM_64*2] == b.ptr32[NUM_64*2];
-  }
-
-  if ( NUM_32*2 < NUM_16 ) {
-    result = result && a.ptr16[NUM_32*2] == b.ptr16[NUM_32*2];
-  }
-
-  if ( NUM_16*2 < NUM_8 ) {
-    result = result && a.ptr8[NUM_16*2] == b.ptr8[NUM_16*2];
-  }
-
-  return result;
-}
-
-
-
-#undef KOKKOS_MAY_ALIAS
-
-}} // namespace Kokkos::Impl
-
-#endif //KOKKOS_FUNCTIONAL_IMPL_HPP
diff --git a/lib/kokkos/containers/src/impl/Kokkos_StaticCrsGraph_factory.hpp b/lib/kokkos/containers/src/impl/Kokkos_StaticCrsGraph_factory.hpp
deleted file mode 100644
index ddd091a457..0000000000
--- a/lib/kokkos/containers/src/impl/Kokkos_StaticCrsGraph_factory.hpp
+++ /dev/null
@@ -1,223 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_IMPL_STATICCRSGRAPH_FACTORY_HPP
-#define KOKKOS_IMPL_STATICCRSGRAPH_FACTORY_HPP
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-
-template< class DataType , class Arg1Type , class Arg2Type , typename SizeType >
-inline
-typename StaticCrsGraph< DataType , Arg1Type , Arg2Type , SizeType >::HostMirror
-create_mirror_view( const StaticCrsGraph<DataType,Arg1Type,Arg2Type,SizeType > & view ,
-                    typename Impl::enable_if< ViewTraits<DataType,Arg1Type,Arg2Type,void>::is_hostspace >::type * = 0 )
-{
-  return view ;
-}
-
-template< class DataType , class Arg1Type , class Arg2Type , typename SizeType >
-inline
-typename StaticCrsGraph< DataType , Arg1Type , Arg2Type , SizeType >::HostMirror
-create_mirror( const StaticCrsGraph<DataType,Arg1Type,Arg2Type,SizeType > & view )
-{
-  // Force copy:
-  //typedef Impl::ViewAssignment< Impl::ViewDefault > alloc ; // unused
-  typedef StaticCrsGraph< DataType , Arg1Type , Arg2Type , SizeType >  staticcrsgraph_type ;
-
-  typename staticcrsgraph_type::HostMirror               tmp ;
-  typename staticcrsgraph_type::row_map_type::HostMirror tmp_row_map = create_mirror( view.row_map);
-
-  // Allocation to match:
-  tmp.row_map = tmp_row_map ; // Assignment of 'const' from 'non-const'
-  tmp.entries = create_mirror( view.entries );
-
-
-  // Deep copy:
-  deep_copy( tmp_row_map , view.row_map );
-  deep_copy( tmp.entries , view.entries );
-
-  return tmp ;
-}
-
-template< class DataType , class Arg1Type , class Arg2Type , typename SizeType >
-inline
-typename StaticCrsGraph< DataType , Arg1Type , Arg2Type , SizeType >::HostMirror
-create_mirror_view( const StaticCrsGraph<DataType,Arg1Type,Arg2Type,SizeType > & view ,
-                    typename Impl::enable_if< ! ViewTraits<DataType,Arg1Type,Arg2Type,void>::is_hostspace >::type * = 0 )
-{
-  return create_mirror( view );
-}
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-
-template< class StaticCrsGraphType , class InputSizeType >
-inline
-typename StaticCrsGraphType::staticcrsgraph_type
-create_staticcrsgraph( const std::string & label ,
-                 const std::vector< InputSizeType > & input )
-{
-  typedef StaticCrsGraphType                  output_type ;
-  //typedef std::vector< InputSizeType >  input_type ; // unused
-
-  typedef typename output_type::entries_type   entries_type ;
-
-  typedef View< typename output_type::size_type [] ,
-                typename output_type::array_layout ,
-                typename output_type::device_type > work_type ;
-
-  output_type output ;
-
-  // Create the row map:
-
-  const size_t length = input.size();
-
-  {
-    work_type row_work( "tmp" , length + 1 );
-
-    typename work_type::HostMirror row_work_host =
-      create_mirror_view( row_work );
-
-    size_t sum = 0 ;
-    row_work_host[0] = 0 ;
-    for ( size_t i = 0 ; i < length ; ++i ) {
-      row_work_host[i+1] = sum += input[i];
-    }
-
-    deep_copy( row_work , row_work_host );
-
-    output.entries   = entries_type( label , sum );
-    output.row_map   = row_work ;
-  }
-
-  return output ;
-}
-
-//----------------------------------------------------------------------------
-
-template< class StaticCrsGraphType , class InputSizeType >
-inline
-typename StaticCrsGraphType::staticcrsgraph_type
-create_staticcrsgraph( const std::string & label ,
-                 const std::vector< std::vector< InputSizeType > > & input )
-{
-  typedef StaticCrsGraphType                                output_type ;
-  //typedef std::vector< std::vector< InputSizeType > > input_type ; // unused
-  typedef typename output_type::entries_type          entries_type ;
-  //typedef typename output_type::size_type             size_type ; // unused
-
-  // mfh 14 Feb 2014: This function doesn't actually create instances
-  // of ok_rank, but it needs to declare the typedef in order to do
-  // the static "assert" (a compile-time check that the given shape
-  // has rank 1).  In order to avoid a "declared but unused typedef"
-  // warning, we declare an empty instance of this type, with the
-  // usual "(void)" marker to avoid a compiler warning for the unused
-  // variable.
-
-  typedef typename
-    Impl::assert_shape_is_rank_one< typename entries_type::shape_type >::type
-      ok_rank ;
-  {
-    ok_rank thing;
-    (void) thing;
-  }
-
-  typedef View< typename output_type::size_type [] ,
-                typename output_type::array_layout ,
-                typename output_type::device_type > work_type ;
-
-  output_type output ;
-
-    // Create the row map:
-
-  const size_t length = input.size();
-
-  {
-    work_type row_work( "tmp" , length + 1 );
-
-    typename work_type::HostMirror row_work_host =
-      create_mirror_view( row_work );
-
-    size_t sum = 0 ;
-    row_work_host[0] = 0 ;
-    for ( size_t i = 0 ; i < length ; ++i ) {
-      row_work_host[i+1] = sum += input[i].size();
-    }
-
-    deep_copy( row_work , row_work_host );
-
-    output.entries   = entries_type( label , sum );
-    output.row_map   = row_work ;
-  }
-
-  // Fill in the entries:
-  {
-    typename entries_type::HostMirror host_entries =
-      create_mirror_view( output.entries );
-
-    size_t sum = 0 ;
-    for ( size_t i = 0 ; i < length ; ++i ) {
-      for ( size_t j = 0 ; j < input[i].size() ; ++j , ++sum ) {
-        host_entries( sum ) = input[i][j] ;
-      }
-    }
-
-    deep_copy( output.entries , host_entries );
-  }
-
-  return output ;
-}
-
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#endif /* #ifndef KOKKOS_IMPL_CRSARRAY_FACTORY_HPP */
-
diff --git a/lib/kokkos/containers/src/impl/Kokkos_UnorderedMap_impl.cpp b/lib/kokkos/containers/src/impl/Kokkos_UnorderedMap_impl.cpp
deleted file mode 100644
index 150d3d893e..0000000000
--- a/lib/kokkos/containers/src/impl/Kokkos_UnorderedMap_impl.cpp
+++ /dev/null
@@ -1,101 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#include <Kokkos_UnorderedMap.hpp>
-
-namespace Kokkos { namespace Impl {
-
-uint32_t find_hash_size(uint32_t size)
-{
-  if (size == 0u) return 0u;
-
-  // these primes try to preserve randomness of hash
-  static const uint32_t primes [] = {
-        3, 7, 13, 23, 53, 97, 193, 389, 769, 1543
-      , 2237, 2423, 2617, 2797, 2999, 3167, 3359, 3539
-      , 3727, 3911, 4441 , 4787 , 5119 , 5471 , 5801 , 6143 , 6521 , 6827
-      , 7177 , 7517 , 7853 , 8887 , 9587 , 10243 , 10937 , 11617 , 12289
-      , 12967 , 13649 , 14341 , 15013 , 15727
-      , 17749 , 19121 , 20479 , 21859 , 23209 , 24593 , 25939 , 27329
-      , 28669 , 30047 , 31469 , 35507 , 38231 , 40961 , 43711 , 46439
-      , 49157 , 51893 , 54617 , 57347 , 60077 , 62801 , 70583 , 75619
-      , 80669 , 85703 , 90749 , 95783 , 100823 , 105871 , 110909 , 115963
-      , 120997 , 126031 , 141157 , 151237 , 161323 , 171401 , 181499 , 191579
-      , 201653 , 211741 , 221813 , 231893 , 241979 , 252079
-      , 282311 , 302483 , 322649 , 342803 , 362969 , 383143 , 403301 , 423457
-      , 443629 , 463787 , 483953 , 504121 , 564617 , 604949 , 645313 , 685609
-      , 725939 , 766273 , 806609 , 846931 , 887261 , 927587 , 967919 , 1008239
-      , 1123477 , 1198397 , 1273289 , 1348177 , 1423067 , 1497983 , 1572869
-      , 1647761 , 1722667 , 1797581 , 1872461 , 1947359 , 2022253
-      , 2246953 , 2396759 , 2546543 , 2696363 , 2846161 , 2995973 , 3145739
-      , 3295541 , 3445357 , 3595117 , 3744941 , 3894707 , 4044503
-      , 4493921 , 4793501 , 5093089 , 5392679 , 5692279 , 5991883 , 6291469
-      , 6591059 , 6890641 , 7190243 , 7489829 , 7789447 , 8089033
-      , 8987807 , 9586981 , 10186177 , 10785371 , 11384539 , 11983729
-      , 12582917 , 13182109 , 13781291 , 14380469 , 14979667 , 15578861
-      , 16178053 , 17895707 , 19014187 , 20132683 , 21251141 , 22369661
-      , 23488103 , 24606583 , 25725083 , 26843549 , 27962027 , 29080529
-      , 30198989 , 31317469 , 32435981 , 35791397 , 38028379 , 40265327
-      , 42502283 , 44739259 , 46976221 , 49213237 , 51450131 , 53687099
-      , 55924061 , 58161041 , 60397993 , 62634959 , 64871921
-      , 71582857 , 76056727 , 80530643 , 85004567 , 89478503 , 93952427
-      , 98426347 , 102900263 , 107374217 , 111848111 , 116322053 , 120795971
-      , 125269877 , 129743807 , 143165587 , 152113427 , 161061283 , 170009141
-      , 178956983 , 187904819 , 196852693 , 205800547 , 214748383 , 223696237
-      , 232644089 , 241591943 , 250539763 , 259487603 , 268435399
-  };
-
-  const uint32_t num_primes = sizeof(primes)/sizeof(uint32_t);
-
-  uint32_t hsize = primes[num_primes-1] ;
-  for (uint32_t i = 0; i < num_primes; ++i) {
-    if (size <= primes[i]) {
-      hsize = primes[i];
-      break;
-    }
-  }
-  return hsize;
-}
-
-}} // namespace Kokkos::Impl
-
diff --git a/lib/kokkos/containers/src/impl/Kokkos_UnorderedMap_impl.hpp b/lib/kokkos/containers/src/impl/Kokkos_UnorderedMap_impl.hpp
deleted file mode 100644
index c71b364a06..0000000000
--- a/lib/kokkos/containers/src/impl/Kokkos_UnorderedMap_impl.hpp
+++ /dev/null
@@ -1,297 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_UNORDERED_MAP_IMPL_HPP
-#define KOKKOS_UNORDERED_MAP_IMPL_HPP
-
-#include <Kokkos_Macros.hpp>
-#include <stdint.h>
-
-#include <cstdio>
-#include <climits>
-#include <iostream>
-#include <iomanip>
-
-namespace Kokkos { namespace Impl {
-
-uint32_t find_hash_size( uint32_t size );
-
-template <typename Map>
-struct UnorderedMapRehash
-{
-  typedef Map map_type;
-  typedef typename map_type::const_map_type const_map_type;
-  typedef typename map_type::device_type device_type;
-  typedef typename map_type::size_type size_type;
-
-  map_type       m_dst;
-  const_map_type m_src;
-
-  UnorderedMapRehash( map_type const& dst, const_map_type const& src)
-    : m_dst(dst), m_src(src)
-  {}
-
-  void apply() const
-  {
-    parallel_for(m_src.capacity(), *this);
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  void operator()(size_type i) const
-  {
-    if ( m_src.valid_at(i) )
-      m_dst.insert(m_src.key_at(i), m_src.value_at(i));
-  }
-
-};
-
-template <typename UMap>
-struct UnorderedMapErase
-{
-  typedef UMap map_type;
-  typedef typename map_type::device_type device_type;
-  typedef typename map_type::size_type size_type;
-  typedef typename map_type::key_type key_type;
-  typedef typename map_type::impl_value_type value_type;
-
-  map_type m_map;
-
-  UnorderedMapErase( map_type const& map)
-    : m_map(map)
-  {}
-
-  void apply() const
-  {
-    parallel_for(m_map.m_hash_lists.size(), *this);
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  void operator()( size_type i ) const
-  {
-    const size_type invalid_index = map_type::invalid_index;
-
-    size_type curr = m_map.m_hash_lists(i);
-    size_type next = invalid_index;
-
-    // remove erased head of the linked-list
-    while (curr != invalid_index && !m_map.valid_at(curr)) {
-      next = m_map.m_next_index[curr];
-      m_map.m_next_index[curr] = invalid_index;
-      m_map.m_keys[curr] = key_type();
-      if (m_map.is_set) m_map.m_values[curr] = value_type();
-      curr = next;
-      m_map.m_hash_lists(i) = next;
-    }
-
-    // if the list is non-empty and the head is valid
-    if (curr != invalid_index && m_map.valid_at(curr) ) {
-      size_type prev = curr;
-      curr = m_map.m_next_index[prev];
-
-      while (curr != invalid_index) {
-        next = m_map.m_next_index[curr];
-        if (m_map.valid_at(curr)) {
-          prev = curr;
-        }
-        else {
-          // remove curr from list
-          m_map.m_next_index[prev] = next;
-          m_map.m_next_index[curr] = invalid_index;
-          m_map.m_keys[curr] = key_type();
-          if (map_type::is_set) m_map.m_values[curr] = value_type();
-        }
-        curr = next;
-      }
-    }
-  }
-};
-
-template <typename UMap>
-struct UnorderedMapHistogram
-{
-  typedef UMap map_type;
-  typedef typename map_type::device_type device_type;
-  typedef typename map_type::size_type size_type;
-
-  typedef View<int[100], device_type> histogram_view;
-  typedef typename histogram_view::HostMirror host_histogram_view;
-
-  map_type m_map;
-  histogram_view m_length;
-  histogram_view m_distance;
-  histogram_view m_block_distance;
-
-  UnorderedMapHistogram( map_type const& map)
-    : m_map(map)
-    , m_length("UnorderedMap Histogram")
-    , m_distance("UnorderedMap Histogram")
-    , m_block_distance("UnorderedMap Histogram")
-  {}
-
-  void calculate()
-  {
-    parallel_for(m_map.m_hash_lists.size(), *this);
-  }
-
-  void clear()
-  {
-    Kokkos::deep_copy(m_length, 0);
-    Kokkos::deep_copy(m_distance, 0);
-    Kokkos::deep_copy(m_block_distance, 0);
-  }
-
-  void print_length(std::ostream &out)
-  {
-    host_histogram_view host_copy = create_mirror_view(m_length);
-    Kokkos::deep_copy(host_copy, m_length);
-
-    for (int i=0, size = host_copy.size(); i<size; ++i)
-    {
-      out << host_copy[i] << " , ";
-    }
-    out << "\b\b\b   " << std::endl;
-  }
-
-  void print_distance(std::ostream &out)
-  {
-    host_histogram_view host_copy = create_mirror_view(m_distance);
-    Kokkos::deep_copy(host_copy, m_distance);
-
-    for (int i=0, size = host_copy.size(); i<size; ++i)
-    {
-      out << host_copy[i] << " , ";
-    }
-    out << "\b\b\b   " << std::endl;
-  }
-
-  void print_block_distance(std::ostream &out)
-  {
-    host_histogram_view host_copy = create_mirror_view(m_block_distance);
-    Kokkos::deep_copy(host_copy, m_block_distance);
-
-    for (int i=0, size = host_copy.size(); i<size; ++i)
-    {
-      out << host_copy[i] << " , ";
-    }
-    out << "\b\b\b   " << std::endl;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  void operator()( size_type i ) const
-  {
-    const size_type invalid_index = map_type::invalid_index;
-
-    uint32_t length = 0;
-    size_type min_index = ~0u, max_index = 0;
-    for (size_type curr = m_map.m_hash_lists(i); curr != invalid_index; curr = m_map.m_next_index[curr]) {
-      ++length;
-      min_index = (curr < min_index) ? curr : min_index;
-      max_index = (max_index < curr) ? curr : max_index;
-    }
-
-    size_type distance = (0u < length) ? max_index - min_index : 0u;
-    size_type blocks = (0u < length) ? max_index/32u - min_index/32u : 0u;
-
-    // normalize data
-    length   = length   < 100u ? length   : 99u;
-    distance = distance < 100u ? distance : 99u;
-    blocks   = blocks   < 100u ? blocks   : 99u;
-
-    if (0u < length)
-    {
-      atomic_fetch_add( &m_length(length), 1);
-      atomic_fetch_add( &m_distance(distance), 1);
-      atomic_fetch_add( &m_block_distance(blocks), 1);
-    }
-  }
-};
-
-template <typename UMap>
-struct UnorderedMapPrint
-{
-  typedef UMap map_type;
-  typedef typename map_type::device_type device_type;
-  typedef typename map_type::size_type size_type;
-
-  map_type m_map;
-
-  UnorderedMapPrint( map_type const& map)
-    : m_map(map)
-  {}
-
-  void apply()
-  {
-    parallel_for(m_map.m_hash_lists.size(), *this);
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  void operator()( size_type i ) const
-  {
-    const size_type invalid_index = map_type::invalid_index;
-
-    uint32_t list = m_map.m_hash_lists(i);
-    for (size_type curr = list, ii=0; curr != invalid_index; curr = m_map.m_next_index[curr], ++ii) {
-      printf("%d[%d]: %d->%d\n", list, ii, m_map.key_at(curr), m_map.value_at(curr));
-    }
-  }
-};
-
-template <typename DKey, typename DValue, typename SKey, typename SValue>
-struct UnorderedMapCanAssign : public false_ {};
-
-template <typename Key, typename Value>
-struct UnorderedMapCanAssign<Key,Value,Key,Value> : public true_ {};
-
-template <typename Key, typename Value>
-struct UnorderedMapCanAssign<const Key,Value,Key,Value> : public true_ {};
-
-template <typename Key, typename Value>
-struct UnorderedMapCanAssign<const Key,const Value,Key,Value> : public true_ {};
-
-template <typename Key, typename Value>
-struct UnorderedMapCanAssign<const Key,const Value,const Key,Value> : public true_ {};
-
-
-}} //Kokkos::Impl
-
-#endif // KOKKOS_UNORDERED_MAP_IMPL_HPP
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp b/lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp
deleted file mode 100644
index 99d9e16d5e..0000000000
--- a/lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp
+++ /dev/null
@@ -1,235 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                             Kokkos
-//         Manycore Performance-Portable Multidimensional Arrays
-//
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_CUDAEXEC_HPP
-#define KOKKOS_CUDAEXEC_HPP
-
-#include <string>
-#include <Kokkos_Parallel.hpp>
-#include <impl/Kokkos_Error.hpp>
-#include <Cuda/Kokkos_Cuda_abort.hpp>
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-struct CudaTraits {
-  enum { WarpSize       = 32      /* 0x0020 */ };
-  enum { WarpIndexMask  = 0x001f  /* Mask for warpindex */ };
-  enum { WarpIndexShift = 5       /* WarpSize == 1 << WarpShift */ };
-
-  enum { SharedMemoryBanks    = 32      /* Compute device 2.0 */ };
-  enum { SharedMemoryCapacity = 0x0C000 /* 48k shared / 16k L1 Cache */ };
-  enum { SharedMemoryUsage    = 0x04000 /* 16k shared / 48k L1 Cache */ };
-
-  enum { UpperBoundGridCount    = 65535 /* Hard upper bound */ };
-  enum { ConstantMemoryCapacity = 0x010000 /* 64k bytes */ };
-  enum { ConstantMemoryUsage    = 0x008000 /* 32k bytes */ };
-  enum { ConstantMemoryCache    = 0x002000 /*  8k bytes */ };
-
-  typedef unsigned long
-    ConstantGlobalBufferType[ ConstantMemoryUsage / sizeof(unsigned long) ];
-
-  enum { ConstantMemoryUseThreshold = 0x000200 /* 512 bytes */ };
-
-  KOKKOS_INLINE_FUNCTION static
-  CudaSpace::size_type warp_count( CudaSpace::size_type i )
-    { return ( i + WarpIndexMask ) >> WarpIndexShift ; }
-
-  KOKKOS_INLINE_FUNCTION static
-  CudaSpace::size_type warp_align( CudaSpace::size_type i )
-    {
-      enum { Mask = ~CudaSpace::size_type( WarpIndexMask ) };
-      return ( i + WarpIndexMask ) & Mask ;
-    }
-};
-
-//----------------------------------------------------------------------------
-
-CudaSpace::size_type cuda_internal_maximum_warp_count();
-CudaSpace::size_type cuda_internal_maximum_grid_count();
-CudaSpace::size_type cuda_internal_maximum_shared_words();
-
-CudaSpace::size_type * cuda_internal_scratch_flags( const CudaSpace::size_type size );
-CudaSpace::size_type * cuda_internal_scratch_space( const CudaSpace::size_type size );
-CudaSpace::size_type * cuda_internal_scratch_unified( const CudaSpace::size_type size );
-
-} // namespace Impl
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#if defined( __CUDACC__ )
-
-/** \brief  Access to constant memory on the device */
-#ifdef KOKKOS_CUDA_USE_RELOCATABLE_DEVICE_CODE
-extern
-#endif
-__device__ __constant__
-Kokkos::Impl::CudaTraits::ConstantGlobalBufferType
-kokkos_impl_cuda_constant_memory_buffer ;
-
-template< typename T >
-inline
-__device__
-T * kokkos_impl_cuda_shared_memory()
-{ extern __shared__ Kokkos::CudaSpace::size_type sh[]; return (T*) sh ; }
-
-namespace Kokkos {
-namespace Impl {
-
-//----------------------------------------------------------------------------
-// See section B.17 of Cuda C Programming Guide Version 3.2
-// for discussion of
-//   __launch_bounds__(maxThreadsPerBlock,minBlocksPerMultiprocessor)
-// function qualifier which could be used to improve performance.
-//----------------------------------------------------------------------------
-// Maximize L1 cache and minimize shared memory:
-//   cudaFuncSetCacheConfig(MyKernel, cudaFuncCachePreferL1 );
-// For 2.0 capability: 48 KB L1 and 16 KB shared
-//----------------------------------------------------------------------------
-
-template< class DriverType >
-__global__
-static void cuda_parallel_launch_constant_memory()
-{
-  const DriverType & driver =
-    *((const DriverType *) kokkos_impl_cuda_constant_memory_buffer );
-
-  driver();
-}
-
-template< class DriverType >
-__global__
-static void cuda_parallel_launch_local_memory( const DriverType driver )
-{
-  driver();
-}
-
-template < class DriverType ,
-           bool Large = ( CudaTraits::ConstantMemoryUseThreshold < sizeof(DriverType) ) >
-struct CudaParallelLaunch ;
-
-template < class DriverType >
-struct CudaParallelLaunch< DriverType , true > {
-
-  inline
-  CudaParallelLaunch( const DriverType & driver ,
-                      const dim3       & grid ,
-                      const dim3       & block ,
-                      const int          shmem )
-  {
-    if ( grid.x && block.x ) {
-
-      if ( sizeof( Kokkos::Impl::CudaTraits::ConstantGlobalBufferType ) <
-           sizeof( DriverType ) ) {
-        Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: Functor is too large") );
-      }
-
-      if ( CudaTraits::SharedMemoryCapacity < shmem ) {
-        Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: shared memory request is too large") );
-      }
-      else if ( shmem ) {
-        cudaFuncSetCacheConfig( cuda_parallel_launch_constant_memory< DriverType > , cudaFuncCachePreferShared );
-      } else {
-        cudaFuncSetCacheConfig( cuda_parallel_launch_constant_memory< DriverType > , cudaFuncCachePreferL1 );
-      }
-
-      // Copy functor to constant memory on the device
-      cudaMemcpyToSymbol( kokkos_impl_cuda_constant_memory_buffer , & driver , sizeof(DriverType) );
-
-      // Invoke the driver function on the device
-      cuda_parallel_launch_constant_memory< DriverType ><<< grid , block , shmem >>>();
-
-#if defined( KOKKOS_EXPRESSION_CHECK )
-      Kokkos::Cuda::fence();
-#endif
-    }
-  }
-};
-
-template < class DriverType >
-struct CudaParallelLaunch< DriverType , false > {
-
-  inline
-  CudaParallelLaunch( const DriverType & driver ,
-                      const dim3       & grid ,
-                      const dim3       & block ,
-                      const int          shmem )
-  {
-    if ( grid.x && block.x ) {
-
-      if ( CudaTraits::SharedMemoryCapacity < shmem ) {
-        Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: shared memory request is too large") );
-      }
-      else if ( shmem ) {
-        cudaFuncSetCacheConfig( cuda_parallel_launch_constant_memory< DriverType > , cudaFuncCachePreferShared );
-      } else {
-        cudaFuncSetCacheConfig( cuda_parallel_launch_constant_memory< DriverType > , cudaFuncCachePreferL1 );
-      }
-
-      cuda_parallel_launch_local_memory< DriverType ><<< grid , block , shmem >>>( driver );
-
-#if defined( KOKKOS_EXPRESSION_CHECK )
-      Kokkos::Cuda::fence();
-#endif
-    }
-  }
-};
-
-//----------------------------------------------------------------------------
-
-} // namespace Impl
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#endif /* defined( __CUDACC__ ) */
-
-#endif /* #ifndef KOKKOS_CUDAEXEC_HPP */
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cu b/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cu
deleted file mode 100644
index b0d8354b09..0000000000
--- a/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cu
+++ /dev/null
@@ -1,343 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-// 
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-// 
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-// 
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov) 
-// 
-// ************************************************************************
-//@HEADER
-*/
-
-#include <stdlib.h>
-#include <iostream>
-#include <sstream>
-#include <stdexcept>
-
-#include <Kokkos_Cuda.hpp>
-#include <Kokkos_CudaSpace.hpp>
-
-#include <Cuda/Kokkos_Cuda_Internal.hpp>
-#include <impl/Kokkos_MemoryTracking.hpp>
-#include <impl/Kokkos_Error.hpp>
-
-/*--------------------------------------------------------------------------*/
-
-namespace Kokkos {
-namespace Impl {
-
-DeepCopy<HostSpace,CudaSpace>
-  ::DeepCopy( void * dst , const void * src , size_t n )
-{
-  CUDA_SAFE_CALL( cudaMemcpy( dst , src , n , cudaMemcpyDefault ) );
-}
-
-DeepCopy<CudaSpace,HostSpace>
-  ::DeepCopy( void * dst , const void * src , size_t n )
-{
-  CUDA_SAFE_CALL( cudaMemcpy( dst , src , n , cudaMemcpyDefault ) );
-}
-
-DeepCopy<CudaSpace,CudaSpace>
-  ::DeepCopy( void * dst , const void * src , size_t n )
-{
-  CUDA_SAFE_CALL( cudaMemcpy( dst , src , n , cudaMemcpyDefault ) );
-}
-
-} // namespace Impl
-} // namespace Kokkos
-
-/*--------------------------------------------------------------------------*/
-/*--------------------------------------------------------------------------*/
-
-namespace Kokkos {
-namespace {
-
-class CudaMemoryTrackingEntry : public Impl::MemoryTrackingEntry
-{
-public:
-
-  void * const                    ptr_alloc ;
-  const size_t                    size ;
-  const size_t                    count ;
-  Impl::cuda_texture_object_type  tex_obj ;
-
-  CudaMemoryTrackingEntry( const std::string & arg_label ,
-                           const std::type_info & arg_info ,
-                           void * const           arg_ptr ,
-                           const size_t           arg_size ,
-                           const size_t           arg_count )
-    : Impl::MemoryTrackingEntry( arg_label , arg_info , arg_ptr , arg_size * arg_count )
-    , ptr_alloc( arg_ptr )
-    , size( arg_size )
-    , count( arg_count )
-    , tex_obj( 0 )
-    {}
-
-  ~CudaMemoryTrackingEntry();
-};
-
-CudaMemoryTrackingEntry::~CudaMemoryTrackingEntry()
-{
-  std::ostringstream oss;
-  bool error = false;
-  try {
-    Kokkos::Impl::cuda_device_synchronize();
-  }
-  catch(std::runtime_error & err) {
-    error = true;
-    oss << err.what() << std::endl;
-  }
-
-  if ( tex_obj ) {
-
-  }
-
-  try {
-    CUDA_SAFE_CALL( cudaFree( ptr_alloc ) );
-  }
-  catch(std::runtime_error & err) {
-    error = true;
-    oss << err.what() << std::endl;
-  }
-
-  if ( error ) {
-    std::cerr << "cudaFree( " << ptr_alloc << " ) FAILED for " ;
-    Impl::MemoryTrackingEntry::print( std::cerr );
-    std::cerr << oss.str() << std::endl;
-  }
-}
-
-Impl::MemoryTracking & cuda_space_singleton()
-{
-  static Impl::MemoryTracking self("Kokkos::CudaSpace");
-  return self ;
-}
-
-bool cuda_space_verify_modifiable( const char * const label )
-{
-  static const char error_in_parallel[] = "Called with HostSpace::in_parallel()" ;
-  static const char error_not_exists[]  = "Called after return from main()" ;
-
-  const char * const error_msg =
-    HostSpace::in_parallel() ? error_in_parallel : (
-    ! cuda_space_singleton().exists() ? error_not_exists : (const char *) 0 );
-
-  if ( error_msg ) {
-    std::cerr << "Kokkos::CudaSpace::" << label << " ERROR : " << error_msg << std::endl ;
-  }
-
-  return error_msg == 0  ;
-}
-
-}
-
-/*--------------------------------------------------------------------------*/
-
-/*--------------------------------------------------------------------------*/
-
-void * CudaSpace::allocate(
-  const std::string    & label ,
-  const std::type_info & scalar_type ,
-  const size_t           scalar_size ,
-  const size_t           scalar_count )
-{
-  void * ptr = 0 ;
-
-  const size_t size = scalar_size * scalar_count ;
-
-  if ( cuda_space_verify_modifiable("allocate") && size ) {
-
-    try {
-      Kokkos::Impl::cuda_device_synchronize();
-
-#if defined( CUDA_VERSION ) && ( 6000 <= CUDA_VERSION ) && defined(KOKKOS_USE_CUDA_UVM)
-      CUDA_SAFE_CALL( cudaMallocManaged( (void**) &ptr, size, cudaMemAttachGlobal) );
-#else
-      CUDA_SAFE_CALL( cudaMalloc( (void**) &ptr, size) );
-#endif
-
-      Kokkos::Impl::cuda_device_synchronize();
-    }
-    catch( std::runtime_error & err ) {
-      std::ostringstream msg ;
-      msg << "Kokkos::Impl::CudaSpace::allocate( "
-          << label
-          << " , " << scalar_type.name()
-          << " , " << scalar_size
-          << " , " << scalar_count
-          << " ) FAILED memory allocation\n" 
-          << err.what();
-      Kokkos::Impl::throw_runtime_exception( msg.str() );
-    } 
-
-    cuda_space_singleton().insert(
-      new CudaMemoryTrackingEntry( label , scalar_type , ptr , scalar_size , scalar_count ) );
-  }
-
-  return ptr ;
-}
-
-void CudaSpace::increment( const void * ptr )
-{
-  if ( cuda_space_verify_modifiable("increment") ) {
-    cuda_space_singleton().increment( ptr );
-  }
-}
-
-void CudaSpace::decrement( const void * ptr )
-{
-  if ( cuda_space_verify_modifiable("decrement") ) {
-    cuda_space_singleton().decrement( ptr );
-  }
-}
-
-void CudaSpace::print_memory_view( std::ostream & o )
-{
-  cuda_space_singleton().print( o , std::string("  ") );
-}
-
-//----------------------------------------------------------------------------
-
-std::string CudaSpace::query_label( const void * p )
-{
-  const Impl::MemoryTrackingEntry * entry =
-    cuda_space_singleton().query( p );
-
-  return entry ? entry->label : std::string("ERROR NOT FOUND");
-}
-
-void CudaSpace::access_error()
-{
-  const std::string msg("Kokkos::CudaSpace::access_error attempt to execute Cuda function from non-Cuda space" );
-
-  Kokkos::Impl::throw_runtime_exception( msg );
-}
-
-void CudaSpace::access_error( const void * const ptr )
-{
-  std::ostringstream msg ;
-  msg << "Kokkos::CudaSpace::access_error:" ;
-  msg << " attempt to access Cuda-data labeled(" ;
-  msg << query_label( ptr ) ;
-  msg << ") from non-Cuda execution" ;
-  Kokkos::Impl::throw_runtime_exception( msg.str() );
-}
-
-/*--------------------------------------------------------------------------*/
-
-} // namespace Kokkos
-
-#if defined( CUDA_VERSION ) && ( 5000 <= CUDA_VERSION )
-
-namespace Kokkos {
-namespace Impl {
-
-::cudaTextureObject_t
-cuda_texture_object_attach(
-  const cudaChannelFormatDesc & desc ,
-  const void * const            ptr )
-{
-  if ( 0 == ptr || ! cuda_space_verify_modifiable("texture_object_attach") ) return 0 ;
-
-  const unsigned max_count = 1 << 28 ;
-
-  CudaMemoryTrackingEntry * entry =
-    dynamic_cast<CudaMemoryTrackingEntry *>( cuda_space_singleton().query( ptr ) );
-
-  const bool ok_found  = 0 != entry ;
-  const bool ok_ptr    = ok_found && ptr == entry->ptr_alloc ;
-  const bool ok_count  = ok_found && entry->count < max_count ;
-
-  if ( ok_found && ok_ptr && ok_count ) {
-
-    // Can only create texture object on device architure 3.0 or better
-
-    if ( 0 == entry->tex_obj && 300 <= Cuda::device_arch() ) {
-
-      struct cudaResourceDesc resDesc ;
-      struct cudaTextureDesc  texDesc ;
-
-      memset( & resDesc , 0 , sizeof(resDesc) );
-      memset( & texDesc , 0 , sizeof(texDesc) );
-
-      resDesc.resType                = cudaResourceTypeLinear ;
-      resDesc.res.linear.desc        = desc ;
-      resDesc.res.linear.sizeInBytes = entry->size * entry->count ;
-      resDesc.res.linear.devPtr      = entry->ptr_alloc ;
-
-      cudaCreateTextureObject( & entry->tex_obj, & resDesc, & texDesc, NULL);
-    }
-  }
-  else {
-    std::ostringstream msg ;
-    msg << "CudaSpace::texture_object_attach( " << ptr << " ) FAILED: " ;
-
-    if ( ! ok_found ) {
-      msg << "Not View allocated" ;
-    }
-    else if ( ! ok_ptr ) {
-      msg << "Not the originally allocated View \"" << entry->label << "\"" ;
-    }
-    else if ( ! ok_count ) {
-      msg << "Cuda texture object limit exceeded "
-          << max_count << " <= " << entry->count ;
-    }
-    Kokkos::Impl::throw_runtime_exception( msg.str() );
-  }
-
-  return entry->tex_obj ;
-}
-
-int cuda_texture_object_release(::cudaTextureObject_t tex) {
-  return 0;//cudaDestroyTextureObject(tex);
-}
-
-} // namespace Impl
-} // namespace Kokkos
-
-#endif
-
-namespace Kokkos {
-namespace Impl {
-
-int cuda_texture_object_release(const void* tex) {
-  return 0;
-}
-
-} // namespace Impl
-} // namespace Kokkos
-
-
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cu b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cu
deleted file mode 100644
index 419338a30f..0000000000
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cu
+++ /dev/null
@@ -1,665 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-// 
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-// 
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-// 
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov) 
-// 
-// ************************************************************************
-//@HEADER
-*/
-
-/*--------------------------------------------------------------------------*/
-/* Kokkos interfaces */
-
-#include <Kokkos_Cuda.hpp>
-#include <Cuda/Kokkos_Cuda_Internal.hpp>
-#include <impl/Kokkos_Error.hpp>
-
-/*--------------------------------------------------------------------------*/
-/* Standard 'C' libraries */
-#include <stdlib.h>
-
-/* Standard 'C++' libraries */
-#include <vector>
-#include <iostream>
-#include <sstream>
-#include <string>
-
-#ifdef KOKKOS_CUDA_USE_RELOCATABLE_DEVICE_CODE
-__device__ __constant__
-Kokkos::Impl::CudaTraits::ConstantGlobalBufferType
-kokkos_impl_cuda_constant_memory_buffer ;
-#endif
-
-/*--------------------------------------------------------------------------*/
-
-namespace Kokkos {
-namespace Impl {
-
-namespace {
-
-__global__
-void query_cuda_kernel_arch( int * d_arch )
-{
-#if defined( __CUDA_ARCH__ )
-  *d_arch = __CUDA_ARCH__ ;
-#else
-  *d_arch = 0 ;
-#endif
-}
-
-/** Query what compute capability is actually launched to the device: */
-int cuda_kernel_arch()
-{
-  int * d_arch = 0 ;
-  cudaMalloc( (void **) & d_arch , sizeof(int) );
-  query_cuda_kernel_arch<<<1,1>>>( d_arch );
-  int arch = 0 ;
-  cudaMemcpy( & arch , d_arch , sizeof(int) , cudaMemcpyDefault );
-  cudaFree( d_arch );
-  return arch ;
-}
-
-bool cuda_launch_blocking()
-{
-  const char * env = getenv("CUDA_LAUNCH_BLOCKING");
-
-  if (env == 0) return false;
-
-  return atoi(env);
-}
-
-}
-
-void cuda_device_synchronize()
-{
-  static const bool launch_blocking = cuda_launch_blocking();
-
-  if (!launch_blocking) {
-    CUDA_SAFE_CALL( cudaDeviceSynchronize() );
-  }
-}
-
-void cuda_internal_error_throw( cudaError e , const char * name, const char * file, const int line )
-{
-  std::ostringstream out ;
-  out << name << " error: " << cudaGetErrorString(e);
-  if (file) {
-    out << " " << file << ":" << line;
-  }
-  throw_runtime_exception( out.str() );
-}
-
-//----------------------------------------------------------------------------
-// Some significant cuda device properties:
-//
-// cudaDeviceProp::name                : Text label for device
-// cudaDeviceProp::major               : Device major number
-// cudaDeviceProp::minor               : Device minor number
-// cudaDeviceProp::warpSize            : number of threads per warp
-// cudaDeviceProp::multiProcessorCount : number of multiprocessors
-// cudaDeviceProp::sharedMemPerBlock   : capacity of shared memory per block
-// cudaDeviceProp::totalConstMem       : capacity of constant memory
-// cudaDeviceProp::totalGlobalMem      : capacity of global memory
-// cudaDeviceProp::maxGridSize[3]      : maximum grid size
-
-//
-//  Section 4.4.2.4 of the CUDA Toolkit Reference Manual
-//
-// struct cudaDeviceProp {
-//   char name[256];
-//   size_t totalGlobalMem;
-//   size_t sharedMemPerBlock;
-//   int regsPerBlock;
-//   int warpSize;
-//   size_t memPitch;
-//   int maxThreadsPerBlock;
-//   int maxThreadsDim[3];
-//   int maxGridSize[3];
-//   size_t totalConstMem;
-//   int major;
-//   int minor;
-//   int clockRate;
-//   size_t textureAlignment;
-//   int deviceOverlap;
-//   int multiProcessorCount;
-//   int kernelExecTimeoutEnabled;
-//   int integrated;
-//   int canMapHostMemory;
-//   int computeMode;
-//   int concurrentKernels;
-//   int ECCEnabled;
-//   int pciBusID;
-//   int pciDeviceID;
-//   int tccDriver;
-//   int asyncEngineCount;
-//   int unifiedAddressing;
-//   int memoryClockRate;
-//   int memoryBusWidth;
-//   int l2CacheSize;
-//   int maxThreadsPerMultiProcessor;
-// };
-
-
-namespace {
-
-
-
-class CudaInternalDevices {
-public:
-  enum { MAXIMUM_DEVICE_COUNT = 8 };
-  struct cudaDeviceProp  m_cudaProp[ MAXIMUM_DEVICE_COUNT ] ;
-  int                    m_cudaDevCount ;
-
-  CudaInternalDevices();
-
-  static const CudaInternalDevices & singleton();
-};
-
-CudaInternalDevices::CudaInternalDevices()
-{
-  // See 'cudaSetDeviceFlags' for host-device thread interaction
-  // Section 4.4.2.6 of the CUDA Toolkit Reference Manual
-
-  CUDA_SAFE_CALL (cudaGetDeviceCount( & m_cudaDevCount ) );
-
-  for ( int i = 0 ; i < m_cudaDevCount ; ++i ) {
-    CUDA_SAFE_CALL( cudaGetDeviceProperties( m_cudaProp + i , i ) );
-  }
-}
-
-const CudaInternalDevices & CudaInternalDevices::singleton()
-{
-  static CudaInternalDevices self ; return self ;
-}
-
-}
-
-//----------------------------------------------------------------------------
-
-class CudaInternal {
-private:
-
-  CudaInternal( const CudaInternal & );
-  CudaInternal & operator = ( const CudaInternal & );
-
-public:
-
-  typedef Cuda::size_type size_type ;
-
-  int         m_cudaDev ;
-  int         m_cudaArch ;
-  unsigned    m_maxWarpCount ;
-  unsigned    m_maxBlock ;
-  unsigned    m_maxSharedWords ;
-  size_type   m_scratchSpaceCount ;
-  size_type   m_scratchFlagsCount ;
-  size_type   m_scratchUnifiedCount ;
-  size_type   m_scratchUnifiedSupported ;
-  size_type * m_scratchSpace ;
-  size_type * m_scratchFlags ;
-  size_type * m_scratchUnified ;
-
-  static CudaInternal & singleton();
-
-  int verify_is_initialized( const char * const label ) const ;
-
-  int is_initialized() const
-    { return 0 != m_scratchSpace && 0 != m_scratchFlags ; }
-
-  void initialize( int cuda_device_id );
-  void finalize();
-
-  void print_configuration( std::ostream & ) const ;
-
-  ~CudaInternal();
-
-  CudaInternal()
-    : m_cudaDev( -1 )
-    , m_cudaArch( -1 )
-    , m_maxWarpCount( 0 )
-    , m_maxBlock( 0 ) 
-    , m_maxSharedWords( 0 )
-    , m_scratchSpaceCount( 0 )
-    , m_scratchFlagsCount( 0 )
-    , m_scratchUnifiedCount( 0 )
-    , m_scratchUnifiedSupported( 0 )
-    , m_scratchSpace( 0 )
-    , m_scratchFlags( 0 )
-    , m_scratchUnified( 0 )
-    {}
-
-  size_type * scratch_space( const size_type size );
-  size_type * scratch_flags( const size_type size );
-  size_type * scratch_unified( const size_type size );
-};
-
-//----------------------------------------------------------------------------
-
-
-void CudaInternal::print_configuration( std::ostream & s ) const
-{
-  const CudaInternalDevices & dev_info = CudaInternalDevices::singleton();
-
-#if defined( KOKKOS_HAVE_CUDA )
-    s << "macro  KOKKOS_HAVE_CUDA      : defined" << std::endl ;
-#endif
-#if defined( CUDA_VERSION )
-    s << "macro  CUDA_VERSION          = " << CUDA_VERSION
-      << " = version " << CUDA_VERSION / 1000
-      << "." << ( CUDA_VERSION % 1000 ) / 10
-      << std::endl ;
-#endif
-
-  for ( int i = 0 ; i < dev_info.m_cudaDevCount ; ++i ) {
-    s << "Kokkos::Cuda[ " << i << " ] "
-      << dev_info.m_cudaProp[i].name
-      << " capability " << dev_info.m_cudaProp[i].major << "." << dev_info.m_cudaProp[i].minor
-      << ", Total Global Memory: " << human_memory_size(dev_info.m_cudaProp[i].totalGlobalMem) 
-      << ", Shared Memory per Block: " << human_memory_size(dev_info.m_cudaProp[i].sharedMemPerBlock);
-    if ( m_cudaDev == i ) s << " : Selected" ;
-    s << std::endl ;
-  }
-}
-
-//----------------------------------------------------------------------------
-
-CudaInternal::~CudaInternal()
-{
-  if ( m_scratchSpace ||
-       m_scratchFlags ||
-       m_scratchUnified ) {
-    std::cerr << "Kokkos::Cuda ERROR: Failed to call Kokkos::Cuda::finalize()"
-              << std::endl ;
-    std::cerr.flush();
-  }
-
-  m_cudaDev             = -1 ;
-  m_cudaArch            = -1 ;
-  m_maxWarpCount        = 0 ;
-  m_maxBlock            = 0 ;
-  m_maxSharedWords      = 0 ;
-  m_scratchSpaceCount   = 0 ;
-  m_scratchFlagsCount   = 0 ;
-  m_scratchUnifiedCount = 0 ;
-  m_scratchUnifiedSupported = 0 ;
-  m_scratchSpace   = 0 ;
-  m_scratchFlags   = 0 ;
-  m_scratchUnified = 0 ;
-}
-
-int CudaInternal::verify_is_initialized( const char * const label ) const
-{
-  if ( m_cudaDev < 0 ) {
-    std::cerr << "Kokkos::Cuda::" << label << " : ERROR device not initialized" << std::endl ;
-  }
-  return 0 <= m_cudaDev ;
-}
-
-CudaInternal & CudaInternal::singleton()
-{
-  static CudaInternal self ;
-  return self ;
-}
-
-void CudaInternal::initialize( int cuda_device_id )
-{
-  enum { WordSize = sizeof(size_type) };
-
-  if ( ! Cuda::host_mirror_device_type::is_initialized() ) {
-    const std::string msg("Cuda::initialize ERROR : Cuda::host_mirror_device_type is not initialized");
-    throw_runtime_exception( msg );
-  }
-
-  const CudaInternalDevices & dev_info = CudaInternalDevices::singleton();
-
-  const bool ok_init = 0 == m_scratchSpace || 0 == m_scratchFlags ;
-
-  const bool ok_id   = 0 <= cuda_device_id &&
-                            cuda_device_id < dev_info.m_cudaDevCount ;
-
-  // Need device capability 2.0 or better
-
-  const bool ok_dev = ok_id &&
-    ( 2 <= dev_info.m_cudaProp[ cuda_device_id ].major &&
-      0 <= dev_info.m_cudaProp[ cuda_device_id ].minor );
-
-  if ( ok_init && ok_dev ) {
-
-    const struct cudaDeviceProp & cudaProp =
-      dev_info.m_cudaProp[ cuda_device_id ];
-
-    m_cudaDev = cuda_device_id ;
-
-    CUDA_SAFE_CALL( cudaSetDevice( m_cudaDev ) );
-    CUDA_SAFE_CALL( cudaDeviceReset() );
-    Kokkos::Impl::cuda_device_synchronize();
-
-    // Query what compute capability architecture a kernel executes:
-    m_cudaArch = cuda_kernel_arch();
-
-    if ( m_cudaArch != cudaProp.major * 100 + cudaProp.minor * 10 ) {
-      std::cerr << "Kokkos::Cuda::initialize WARNING: running kernels compiled for compute capability "
-                << ( m_cudaArch / 100 ) << "." << ( ( m_cudaArch % 100 ) / 10 )
-                << " on device with compute capability "
-                << cudaProp.major << "." << cudaProp.minor
-                << " , this will likely reduce potential performance."
-                << std::endl ;
-    }
-
-    //----------------------------------
-    // Maximum number of warps,
-    // at most one warp per thread in a warp for reduction.
-
-    // HCE 2012-February :
-    // Found bug in CUDA 4.1 that sometimes a kernel launch would fail
-    // if the thread count == 1024 and a functor is passed to the kernel.
-    // Copying the kernel to constant memory and then launching with
-    // thread count == 1024 would work fine.
-    //
-    // HCE 2012-October :
-    // All compute capabilities support at least 16 warps (512 threads).
-    // However, we have found that 8 warps typically gives better performance.
-
-    m_maxWarpCount = 8 ;
-
-    // m_maxWarpCount = cudaProp.maxThreadsPerBlock / Impl::CudaTraits::WarpSize ;
-
-    if ( Impl::CudaTraits::WarpSize < m_maxWarpCount ) {
-      m_maxWarpCount = Impl::CudaTraits::WarpSize ;
-    }
-
-    m_maxSharedWords = cudaProp.sharedMemPerBlock / WordSize ;
-
-    //----------------------------------
-    // Maximum number of blocks:
-
-    m_maxBlock = m_cudaArch < 300 ? 65535 : cudaProp.maxGridSize[0] ;
-
-    //----------------------------------
-
-    m_scratchUnifiedSupported = cudaProp.unifiedAddressing ;
-
-    if ( ! m_scratchUnifiedSupported ) {
-      std::cout << "Kokkos::Cuda device "
-                << cudaProp.name << " capability "
-                << cudaProp.major << "." << cudaProp.minor
-                << " does not support unified virtual address space"
-                << std::endl ;
-    }
-
-    //----------------------------------
-    // Multiblock reduction uses scratch flags for counters
-    // and scratch space for partial reduction values.
-    // Allocate some initial space.  This will grow as needed.
-
-    {
-      const unsigned reduce_block_count = m_maxWarpCount * Impl::CudaTraits::WarpSize ;
-
-      (void) scratch_unified( 16 * sizeof(size_type) );
-      (void) scratch_flags( reduce_block_count * 2  * sizeof(size_type) );
-      (void) scratch_space( reduce_block_count * 16 * sizeof(size_type) );
-    }
-  }
-  else {
-
-    std::ostringstream msg ;
-    msg << "Kokkos::Cuda::initialize(" << cuda_device_id << ") FAILED" ;
-
-    if ( ! ok_init ) {
-      msg << " : Already initialized" ;
-    }
-    if ( ! ok_id ) {
-      msg << " : Device identifier out of range "
-          << "[0.." << dev_info.m_cudaDevCount << "]" ;
-    }
-    else if ( ! ok_dev ) {
-      msg << " : Device " ;
-      msg << dev_info.m_cudaProp[ cuda_device_id ].major ;
-      msg << "." ;
-      msg << dev_info.m_cudaProp[ cuda_device_id ].minor ;
-      msg << " has insufficient capability, required 2.0 or better" ;
-    }
-    Kokkos::Impl::throw_runtime_exception( msg.str() );
-  } 
-}
-
-//----------------------------------------------------------------------------
-
-typedef Cuda::size_type ScratchGrain[ Impl::CudaTraits::WarpSize ] ;
-enum { sizeScratchGrain = sizeof(ScratchGrain) };
-
-
-Cuda::size_type *
-CudaInternal::scratch_flags( const Cuda::size_type size )
-{
-  if ( verify_is_initialized("scratch_flags") && m_scratchFlagsCount * sizeScratchGrain < size ) {
-
-    Cuda::memory_space::decrement( m_scratchFlags );
-  
-    m_scratchFlagsCount = ( size + sizeScratchGrain - 1 ) / sizeScratchGrain ;
-
-    m_scratchFlags = (size_type *)
-      Cuda::memory_space::allocate(
-        std::string("InternalScratchFlags") ,
-        typeid( ScratchGrain ),
-        sizeof( ScratchGrain ),
-        m_scratchFlagsCount );
-
-    CUDA_SAFE_CALL( cudaMemset( m_scratchFlags , 0 , m_scratchFlagsCount * sizeScratchGrain ) );
-  }
-
-  return m_scratchFlags ;
-}
-
-Cuda::size_type *
-CudaInternal::scratch_space( const Cuda::size_type size )
-{
-  if ( verify_is_initialized("scratch_space") && m_scratchSpaceCount * sizeScratchGrain < size ) {
-
-    Cuda::memory_space::decrement( m_scratchSpace );
-  
-    m_scratchSpaceCount = ( size + sizeScratchGrain - 1 ) / sizeScratchGrain ;
-
-    m_scratchSpace = (size_type *)
-      Cuda::memory_space::allocate(
-        std::string("InternalScratchSpace") ,
-        typeid( ScratchGrain ),
-        sizeof( ScratchGrain ),
-        m_scratchSpaceCount );
-  }
-
-  return m_scratchSpace ;
-}
-
-Cuda::size_type *
-CudaInternal::scratch_unified( const Cuda::size_type size )
-{
-
-  if ( verify_is_initialized("scratch_unified") && m_scratchUnifiedSupported ) {
-
-    const bool allocate   = m_scratchUnifiedCount * sizeScratchGrain < size ;
-    const bool deallocate = m_scratchUnified && ( 0 == size || allocate );
-
-    if ( allocate || deallocate ) {
-      Kokkos::Impl::cuda_device_synchronize();
-    }
-
-    if ( deallocate ) {
-
-      CUDA_SAFE_CALL( cudaFreeHost( m_scratchUnified ) );
-
-      m_scratchUnified = 0 ;
-      m_scratchUnifiedCount = 0 ;
-    }
-
-    if ( allocate ) {
-
-      m_scratchUnifiedCount = ( size + sizeScratchGrain - 1 ) / sizeScratchGrain ;
-
-      CUDA_SAFE_CALL( cudaHostAlloc( (void **)( & m_scratchUnified ) ,
-                      m_scratchUnifiedCount * sizeScratchGrain ,
-                      cudaHostAllocDefault ) );
-    }
-  }
-
-  return m_scratchUnified ;
-}
-
-//----------------------------------------------------------------------------
-
-void CudaInternal::finalize()
-{
-  if ( 0 != m_scratchSpace || 0 != m_scratchFlags ) {
-
-    Cuda::memory_space::decrement( m_scratchSpace );
-    Cuda::memory_space::decrement( m_scratchFlags );
-    (void) scratch_unified( 0 );
-
-    m_cudaDev            = -1 ;
-    m_maxWarpCount       = 0 ;
-    m_maxBlock           = 0 ; 
-    m_maxSharedWords     = 0 ;
-    m_scratchSpaceCount  = 0 ;
-    m_scratchFlagsCount  = 0 ;
-    m_scratchSpace       = 0 ;
-    m_scratchFlags       = 0 ;
-  }
-}
-
-//----------------------------------------------------------------------------
-
-Cuda::size_type cuda_internal_maximum_warp_count()
-{ return CudaInternal::singleton().m_maxWarpCount ; }
-
-Cuda::size_type cuda_internal_maximum_grid_count()
-{ return CudaInternal::singleton().m_maxBlock ; }
-
-Cuda::size_type cuda_internal_maximum_shared_words()
-{ return CudaInternal::singleton().m_maxSharedWords ; }
-
-Cuda::size_type * cuda_internal_scratch_space( const Cuda::size_type size )
-{ return CudaInternal::singleton().scratch_space( size ); }
-
-Cuda::size_type * cuda_internal_scratch_flags( const Cuda::size_type size )
-{ return CudaInternal::singleton().scratch_flags( size ); }
-
-Cuda::size_type * cuda_internal_scratch_unified( const Cuda::size_type size )
-{ return CudaInternal::singleton().scratch_unified( size ); }
-
-
-} // namespace Impl
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-
-Cuda::size_type Cuda::detect_device_count()
-{ return Impl::CudaInternalDevices::singleton().m_cudaDevCount ; }
-
-int Cuda::is_initialized()
-{ return Impl::CudaInternal::singleton().is_initialized(); }
-
-void Cuda::initialize( const Cuda::SelectDevice config )
-{ Impl::CudaInternal::singleton().initialize( config.cuda_device_id ); }
-
-void Cuda::initialize( const int device ) 
-{ initialize( SelectDevice(device) ); }
-
-void Cuda::initialize( const int device , const int )
-{ initialize( device ); }
-
-std::vector<unsigned>
-Cuda::detect_device_arch()
-{
-  const Impl::CudaInternalDevices & s = Impl::CudaInternalDevices::singleton();
-
-  std::vector<unsigned> output( s.m_cudaDevCount );
-
-  for ( int i = 0 ; i < s.m_cudaDevCount ; ++i ) {
-    output[i] = s.m_cudaProp[i].major * 100 + s.m_cudaProp[i].minor ;
-  }
-
-  return output ;
-}
-
-Cuda::size_type Cuda::device_arch()
-{
-  const int dev_id = Impl::CudaInternal::singleton().m_cudaDev ;
-
-  int dev_arch = 0 ;
-
-  if ( 0 <= dev_id ) {
-    const struct cudaDeviceProp & cudaProp =
-      Impl::CudaInternalDevices::singleton().m_cudaProp[ dev_id ] ;
-
-    dev_arch = cudaProp.major * 100 + cudaProp.minor ;
-  }
-
-  return dev_arch ;
-}
-
-void Cuda::finalize()
-{ Impl::CudaInternal::singleton().finalize(); }
-
-void Cuda::print_configuration( std::ostream & s , const bool )
-{ Impl::CudaInternal::singleton().print_configuration( s ); }
-
-bool Cuda::sleep() { return false ; }
-
-bool Cuda::wake() { return true ; }
-
-void Cuda::fence()
-{ 
-  Kokkos::Impl::cuda_device_synchronize();
-}
-
-unsigned Cuda::team_max()
-{
-  return Impl::CudaInternal::singleton().m_maxWarpCount << Impl::CudaTraits::WarpIndexShift ;
-}
-
-unsigned Cuda::team_recommended()
-{
-  // Recommend 8 warps to hide latency and be a power of two
-  return unsigned(8) << Impl::CudaTraits::WarpIndexShift ;
-}
-
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Internal.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Internal.hpp
deleted file mode 100644
index 0604eb8eb8..0000000000
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Internal.hpp
+++ /dev/null
@@ -1,69 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_CUDA_INTERNAL_HPP
-#define KOKKOS_CUDA_INTERNAL_HPP
-
-namespace Kokkos {
-namespace Impl {
-
-void cuda_internal_error_throw( cudaError e , const char * name, const char * file = NULL, const int line = 0 );
-
-void cuda_device_synchronize();
-
-inline
-void cuda_internal_safe_call( cudaError e , const char * name, const char * file = NULL, const int line = 0)
-{
-  if ( cudaSuccess != e ) { cuda_internal_error_throw( e , name, file, line ); }
-}
-
-
-
-}
-}
-
-#define CUDA_SAFE_CALL( call )  \
-	Kokkos::Impl::cuda_internal_safe_call( call , #call, __FILE__, __LINE__ )
-
-#endif /* #ifndef KOKKOS_CUDA_INTERNAL_HPP */
-
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp
deleted file mode 100644
index 056b9df24f..0000000000
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp
+++ /dev/null
@@ -1,790 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_CUDA_PARALLEL_HPP
-#define KOKKOS_CUDA_PARALLEL_HPP
-
-#include <iostream>
-#include <stdio.h>
-
-#if defined( __CUDACC__ )
-
-#include <utility>
-#include <Kokkos_Parallel.hpp>
-
-#include <Cuda/Kokkos_CudaExec.hpp>
-#include <Cuda/Kokkos_Cuda_ReduceScan.hpp>
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-template< typename Type >
-struct CudaJoinFunctor {
-  typedef Type value_type ;
-
-  KOKKOS_INLINE_FUNCTION
-  static void join( volatile value_type & update ,
-                    volatile const value_type & input )
-    { update += input ; }
-};
-
-class CudaTeamMember {
-private:
-
-  typedef Kokkos::Cuda                           execution_space ;
-  typedef execution_space::scratch_memory_space  scratch_memory_space ;
-
-  void                * m_team_reduce ;
-  scratch_memory_space  m_team_shared ;
-  int                   m_league_rank ;
-  int                   m_league_size ;
-
-public:
-
-#if defined( __CUDA_ARCH__ )
-
-  __device__ inline
-  const execution_space::scratch_memory_space & team_shmem() const
-    { return m_team_shared ; }
-
-  __device__ inline int league_rank() const { return m_league_rank ; }
-  __device__ inline int league_size() const { return m_league_size ; }
-  __device__ inline int team_rank() const { return threadIdx.x ; }
-  __device__ inline int team_size() const { return blockDim.x ; }
-
-  __device__ inline void team_barrier() const { __syncthreads(); }
-
-  /** \brief  Intra-team exclusive prefix sum with team_rank() ordering
-   *          with intra-team non-deterministic ordering accumulation.
-   *
-   *  The global inter-team accumulation value will, at the end of the
-   *  league's parallel execution, be the scan's total.
-   *  Parallel execution ordering of the league's teams is non-deterministic.
-   *  As such the base value for each team's scan operation is similarly
-   *  non-deterministic.
-   */
-  template< typename Type >
-  __device__ inline Type team_scan( const Type & value , Type * const global_accum ) const
-    {
-      Type * const base_data = (Type *) m_team_reduce ;
-
-      __syncthreads(); // Don't write in to shared data until all threads have entered this function
-
-      if ( 0 == threadIdx.x ) { base_data[0] = 0 ; }
-
-      base_data[ threadIdx.x + 1 ] = value ;
-
-      Impl::cuda_intra_block_reduce_scan<true>( Impl::CudaJoinFunctor<Type>() , base_data + 1 );
-
-      if ( global_accum ) {
-        if ( blockDim.x == threadIdx.x + 1 ) {
-          base_data[ blockDim.x ] = atomic_fetch_add( global_accum , base_data[ blockDim.x ] );
-        }
-        __syncthreads(); // Wait for atomic
-        base_data[ threadIdx.x ] += base_data[ blockDim.x ] ;
-      }
-
-      return base_data[ threadIdx.x ];
-    }
-
-  /** \brief  Intra-team exclusive prefix sum with team_rank() ordering.
-   *
-   *  The highest rank thread can compute the reduction total as
-   *    reduction_total = dev.team_scan( value ) + value ;
-   */
-  template< typename Type >
-  __device__ inline Type team_scan( const Type & value ) const
-    { return this->template team_scan<Type>( value , 0 ); }
-
-  //----------------------------------------
-  // Private for the driver
-
-  __device__ inline
-  CudaTeamMember( void * shared
-                , const int shared_begin
-                , const int shared_size
-                , const int arg_league_rank
-                , const int arg_league_size )
-    : m_team_reduce( shared )
-    , m_team_shared( ((char *)shared) + shared_begin , shared_size )
-    , m_league_rank( arg_league_rank ) 
-    , m_league_size( arg_league_size ) 
-    {}
-
-#else
-
-  const execution_space::scratch_memory_space & team_shmem() const ;
-
-  int league_rank() const ;
-  int league_size() const ;
-  int team_rank() const ;
-  int team_size() const ;
-
-  void team_barrier() const ;
-
-  template< typename Type >
-  Type team_scan( const Type & value , Type * const global_accum ) const ;
-
-  template< typename Type >
-  Type team_scan( const Type & value ) const ;
-
-  //----------------------------------------
-  // Private for the driver
-
-  CudaTeamMember( void * shared
-                , const int shared_begin
-                , const int shared_end
-                , const int arg_league_rank
-                , const int arg_league_size );
-
-#endif /* #if ! defined( __CUDA_ARCH__ ) */
-
-};
-
-} // namespace Impl
-} // namespace Kokkos
-
-
-namespace Kokkos {
-
-template< class WorkArgTag >
-class TeamPolicy< Kokkos::Cuda , WorkArgTag > {
-private:
-
-  enum { MAX_WARP = 8 };
-
-  const int m_league_size ;
-  const int m_team_size ;
-
-public:
-
-  typedef Impl::ExecutionPolicyTag   kokkos_tag ;      ///< Concept tag
-  typedef Kokkos::Cuda               execution_space ; ///< Execution space
-
-  inline int team_size()   const { return m_team_size ; }
-  inline int league_size() const { return m_league_size ; }
-
-  /** \brief  Specify league size, request team size */
-  TeamPolicy( execution_space & , int league_size , int team_size_request )
-    : m_league_size( league_size )
-    , m_team_size( std::min( team_size_request , int( MAX_WARP * Impl::CudaTraits::WarpSize ) ) )
-    { }
-
-  TeamPolicy( int league_size , int team_size_request )
-    : m_league_size( league_size )
-    , m_team_size( std::min( team_size_request , int( MAX_WARP * Impl::CudaTraits::WarpSize ) ) )
-    { }
-
-  template< class FunctorType >
-  inline static
-  int team_size_max( const FunctorType & functor )
-    {
-      int n = MAX_WARP * Impl::CudaTraits::WarpSize ;
-
-      for ( ; n ; n >>= 1 ) {
-        const int shmem_size =
-          /* for global reduce */ Impl::cuda_single_inter_block_reduce_scan_shmem<false>( functor , n )
-          /* for team   reduce */ + ( n + 2 ) * sizeof(double)
-          /* for team   shared */ + Impl::FunctorTeamShmemSize< FunctorType >::value( functor , n );
-
-        if ( shmem_size < Impl::CudaTraits::SharedMemoryCapacity ) break ;
-      }
-
-      return n ;
-    }
-
-  typedef Kokkos::Impl::CudaTeamMember member_type ;
-};
-
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-template< class FunctorType , typename IntType , unsigned P >
-class ParallelFor< FunctorType
-                 , Kokkos::RangePolicy< Kokkos::Cuda , void , IntType , P >
-                 , Kokkos::Cuda >
-{
-private:
-
-  typedef Kokkos::RangePolicy< Kokkos::Cuda , void , IntType , P > Policy ;
-
-  const FunctorType  m_functor ;
-  const Policy       m_policy ;  
-
-  ParallelFor();
-  ParallelFor & operator = ( const ParallelFor & );
-
-public:
-
-  inline
-  __device__
-  void operator()(void) const
-  {
-    const typename Policy::member_type work_stride = blockDim.x * gridDim.x ;
-    const typename Policy::member_type work_end    = m_policy.end();
-
-    for ( typename Policy::member_type
-            iwork =  m_policy.begin() + threadIdx.x + blockDim.x * blockIdx.x ;
-            iwork <  work_end ;
-            iwork += work_stride ) {
-      m_functor( iwork );
-    }
-  }
-
-  ParallelFor( const FunctorType  & functor ,
-               const Policy       & policy )
-    : m_functor( functor )
-    , m_policy(  policy )
-    {
-      const dim3 block( CudaTraits::WarpSize * cuda_internal_maximum_warp_count(), 1, 1);
-      const dim3 grid( std::min( ( int( policy.end() - policy.begin() ) + block.x - 1 ) / block.x
-                               , cuda_internal_maximum_grid_count() )
-                     , 1 , 1 );
-
-      CudaParallelLaunch< ParallelFor >( *this , grid , block , 0 );
-    }
-};
-
-template< class FunctorType >
-class ParallelFor< FunctorType , Kokkos::TeamPolicy< Kokkos::Cuda , void > , Kokkos::Cuda >
-{
-public:
-  typedef Kokkos::TeamPolicy< Kokkos::Cuda , void >   Policy ;
-  typedef typename Policy::member_type                team_member ;
-  typedef Cuda::size_type                             size_type ;
-
-  // Algorithmic constraints: blockDim.x is a power of two AND blockDim.y == blockDim.z == 1
-  // shared memory utilization:
-  //
-  //  [ team   reduce space ]
-  //  [ team   shared space ]
-  //
-
-  const FunctorType m_functor ;
-  size_type         m_shmem_begin ;
-  size_type         m_shmem_size ;
-  size_type         m_league_size ;
-
-  __device__ inline
-  void operator()(void) const
-  {
-    // Iterate this block through the league
-    for ( int league_rank = blockIdx.x ; league_rank < m_league_size ; league_rank += gridDim.x ) {
-
-      const team_member member( kokkos_impl_cuda_shared_memory<void>()
-                              , m_shmem_begin
-                              , m_shmem_size
-                              , league_rank
-                              , m_league_size );
-
-      m_functor( member );
-    }
-  }
-
-
-  ParallelFor( const FunctorType  & functor 
-             , const Policy       & policy 
-             )
-  : m_functor( functor )
-  , m_shmem_begin( sizeof(double) * ( policy.team_size() + 2 ) )
-  , m_shmem_size( FunctorTeamShmemSize< FunctorType >::value( functor , policy.team_size() ) )
-  , m_league_size( policy.league_size() )
-  {
-    // Functor's reduce memory, team scan memory, and team shared memory depend upon team size.
-
-    const int shmem_size_total = m_shmem_begin + m_shmem_size ;
-
-    if ( CudaTraits::SharedMemoryCapacity < shmem_size_total ) {
-      Kokkos::Impl::throw_runtime_exception(std::string("Kokkos::Impl::ParallelFor< Cuda > insufficient shared memory"));
-    }
-
-    const dim3 grid( std::min( int(policy.league_size()) , int(cuda_internal_maximum_grid_count()) ) , 1 , 1 );
-    const dim3 block( policy.team_size() , 1 , 1 );
-
-    CudaParallelLaunch< ParallelFor >( *this, grid, block, shmem_size_total ); // copy to device and execute
-  }
-};
-
-} // namespace Impl
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-template< class FunctorType , typename IntType , unsigned P >
-class ParallelReduce< FunctorType 
-                    , Kokkos::RangePolicy< Kokkos::Cuda , void , IntType , P >
-                    , Kokkos::Cuda
-                    >
-{
-public:
-  typedef ReduceAdapter< FunctorType >        Reduce ;
-  typedef typename Reduce::pointer_type       pointer_type ;
-  typedef typename Reduce::reference_type     reference_type ;
-  typedef Kokkos::RangePolicy< Kokkos::Cuda , void , IntType , P > Policy ;
-  typedef Cuda::size_type                     size_type ;
-
-  // Algorithmic constraints: blockSize is a power of two AND blockDim.y == blockDim.z == 1
-
-  const FunctorType m_functor ;
-  const Policy      m_policy ;
-  size_type *       m_scratch_space ;
-  size_type *       m_scratch_flags ;
-  size_type *       m_unified_space ;
-
-  // Determine block size constrained by shared memory:
-  static inline
-  unsigned local_block_size( const FunctorType & f )
-    {
-      unsigned n = CudaTraits::WarpSize * 8 ;
-      while ( n && CudaTraits::SharedMemoryCapacity < cuda_single_inter_block_reduce_scan_shmem<false>( f , n ) ) { n >>= 1 ; }
-      return n ;
-    }
-
-  __device__ inline
-  void operator()(void) const
-  {
-    const integral_nonzero_constant< size_type , Reduce::StaticValueSize / sizeof(size_type) >
-      word_count( Reduce::value_size( m_functor ) / sizeof(size_type) );
-
-    {
-      reference_type value =
-        Reduce::init( m_functor , kokkos_impl_cuda_shared_memory<size_type>() + threadIdx.x * word_count.value );
-
-      // Number of blocks is bounded so that the reduction can be limited to two passes.
-      // Each thread block is given an approximately equal amount of work to perform.
-      // Accumulate the values for this block.
-      // The accumulation ordering does not match the final pass, but is arithmatically equivalent.
-
-      const Policy range( m_policy , blockIdx.x , gridDim.x );
-
-      for ( typename Policy::member_type iwork = range.begin() + threadIdx.x , iwork_end = range.end() ;
-            iwork < iwork_end ; iwork += blockDim.x ) {
-        m_functor( iwork , value );
-      }
-    }
-
-    // Reduce with final value at blockDim.x - 1 location.
-    if ( cuda_single_inter_block_reduce_scan<false>(
-           m_functor , blockIdx.x , gridDim.x ,
-           kokkos_impl_cuda_shared_memory<size_type>() , m_scratch_space , m_scratch_flags ) ) {
-
-      // This is the final block with the final result at the final threads' location
-
-      size_type * const shared = kokkos_impl_cuda_shared_memory<size_type>() + ( blockDim.x - 1 ) * word_count.value ;
-      size_type * const global = m_unified_space ? m_unified_space : m_scratch_space ;
-
-      if ( threadIdx.x == 0 ) { Reduce::final( m_functor , shared ); }
-
-      if ( CudaTraits::WarpSize < word_count.value ) { __syncthreads(); }
-
-      for ( unsigned i = threadIdx.x ; i < word_count.value ; i += blockDim.x ) { global[i] = shared[i]; }
-    }
-  }
-
-  template< class HostViewType >
-  ParallelReduce( const FunctorType  & functor 
-                , const Policy       & policy 
-                , const HostViewType & result
-                )
-  : m_functor( functor )
-  , m_policy(  policy )
-  , m_scratch_space( 0 )
-  , m_scratch_flags( 0 )
-  , m_unified_space( 0 )
-  {
-    const int block_size  = local_block_size( functor );
-    const int block_count = std::min( int(block_size)
-                                    , ( int(policy.end() - policy.begin()) + block_size - 1 ) / block_size
-                                    );
-
-    m_scratch_space = cuda_internal_scratch_space( Reduce::value_size( functor ) * block_count );
-    m_scratch_flags = cuda_internal_scratch_flags( sizeof(size_type) );
-    m_unified_space = cuda_internal_scratch_unified( Reduce::value_size( functor ) );
-
-    const dim3 grid( block_count , 1 , 1 );
-    const dim3 block( block_size , 1 , 1 );
-    const int shmem = cuda_single_inter_block_reduce_scan_shmem<false>( m_functor , block.x );
-
-    CudaParallelLaunch< ParallelReduce >( *this, grid, block, shmem ); // copy to device and execute
-
-    Cuda::fence();
-
-    if ( result.ptr_on_device() ) {
-      if ( m_unified_space ) {
-        const int count = Reduce::value_count( m_functor );
-        for ( int i = 0 ; i < count ; ++i ) { result.ptr_on_device()[i] = pointer_type(m_unified_space)[i] ; }
-      }
-      else {
-        const int size = Reduce::value_size( m_functor );
-        DeepCopy<HostSpace,CudaSpace>( result.ptr_on_device() , m_scratch_space , size );
-      }
-    }
-  }
-};
-
-template< class FunctorType >
-class ParallelReduce< FunctorType , Kokkos::TeamPolicy< Kokkos::Cuda , void > , Kokkos::Cuda >
-{
-public:
-  typedef Kokkos::TeamPolicy< Kokkos::Cuda , void >   Policy ;
-  typedef typename Policy::member_type                team_member ;
-  typedef ReduceAdapter< FunctorType >                Reduce ;
-  typedef typename Reduce::pointer_type               pointer_type ;
-  typedef typename Reduce::reference_type             reference_type ;
-  typedef Cuda::size_type                             size_type ;
-
-  // Algorithmic constraints: blockDim.x is a power of two AND blockDim.y == blockDim.z == 1
-  // shared memory utilization:
-  //
-  //  [ global reduce space ]
-  //  [ team   reduce space ]
-  //  [ team   shared space ]
-  //
-
-  const FunctorType m_functor ;
-  size_type *       m_scratch_space ;
-  size_type *       m_scratch_flags ;
-  size_type *       m_unified_space ;
-  size_type         m_team_begin ;
-  size_type         m_shmem_begin ;
-  size_type         m_shmem_size ;
-  size_type         m_league_size ;
-
-
-  __device__ inline
-  void operator()(void) const
-  {
-    const integral_nonzero_constant< size_type , Reduce::StaticValueSize / sizeof(size_type) >
-      word_count( Reduce::value_size( m_functor ) / sizeof(size_type) );
-
-    reference_type value =
-      Reduce::init( m_functor , kokkos_impl_cuda_shared_memory<size_type>() + threadIdx.x * word_count.value );
-
-    // Iterate this block through the league
-    for ( int league_rank = blockIdx.x ; league_rank < m_league_size ; league_rank += blockDim.x ) {
-
-      const team_member member( kokkos_impl_cuda_shared_memory<char>() + m_team_begin
-                              , m_shmem_begin
-                              , m_shmem_size
-                              , league_rank
-                              , m_league_size );
-
-      m_functor( member , value );
-    }
-
-    // Reduce with final value at blockDim.x - 1 location.
-    if ( cuda_single_inter_block_reduce_scan<false>(
-           m_functor , blockIdx.x , gridDim.x ,
-           kokkos_impl_cuda_shared_memory<size_type>() , m_scratch_space , m_scratch_flags ) ) {
-
-      // This is the final block with the final result at the final threads' location
-
-      size_type * const shared = kokkos_impl_cuda_shared_memory<size_type>() + ( blockDim.x - 1 ) * word_count.value ;
-      size_type * const global = m_unified_space ? m_unified_space : m_scratch_space ;
-
-      if ( threadIdx.x == 0 ) { Reduce::final( m_functor , shared ); }
-
-      if ( CudaTraits::WarpSize < word_count.value ) { __syncthreads(); }
-
-      for ( unsigned i = threadIdx.x ; i < word_count.value ; i += blockDim.x ) { global[i] = shared[i]; }
-    }
-  }
-
-
-  template< class HostViewType >
-  ParallelReduce( const FunctorType  & functor 
-                , const Policy       & policy 
-                , const HostViewType & result
-                )
-  : m_functor( functor )
-  , m_scratch_space( 0 )
-  , m_scratch_flags( 0 )
-  , m_unified_space( 0 )
-  , m_team_begin( cuda_single_inter_block_reduce_scan_shmem<false>( functor , policy.team_size() ) )
-  , m_shmem_begin( sizeof(double) * ( policy.team_size() + 2 ) )
-  , m_shmem_size( FunctorTeamShmemSize< FunctorType >::value( functor , policy.team_size() ) )
-  , m_league_size( policy.league_size() )
-  {
-    // Functor's reduce memory, team scan memory, and team shared memory depend upon team size.
-
-    const int shmem_size_total = m_team_begin + m_shmem_begin + m_shmem_size ;
-    const int not_power_of_two = 0 != ( policy.team_size() & ( policy.team_size() - 1 ) );
-
-    if ( not_power_of_two ||  CudaTraits::SharedMemoryCapacity < shmem_size_total ) {
-      Kokkos::Impl::throw_runtime_exception(std::string("Kokkos::Impl::ParallelReduce< Cuda > bad team size"));
-    }
-
-    const int block_count = std::min( policy.league_size() , policy.team_size() );
-
-    m_scratch_space = cuda_internal_scratch_space( Reduce::value_size( functor ) * block_count );
-    m_scratch_flags = cuda_internal_scratch_flags( sizeof(size_type) );
-    m_unified_space = cuda_internal_scratch_unified( Reduce::value_size( functor ) );
-
-    const dim3 grid( block_count , 1 , 1 );
-    const dim3 block( policy.team_size() , 1 , 1 );
-
-    CudaParallelLaunch< ParallelReduce >( *this, grid, block, shmem_size_total ); // copy to device and execute
-
-    Cuda::fence();
-
-    if ( result.ptr_on_device() ) {
-      if ( m_unified_space ) {
-        const int count = Reduce::value_count( m_functor );
-        for ( int i = 0 ; i < count ; ++i ) { result.ptr_on_device()[i] = pointer_type(m_unified_space)[i] ; }
-      }
-      else {
-        const int size = Reduce::value_size( m_functor );
-        DeepCopy<HostSpace,CudaSpace>( result.ptr_on_device() , m_scratch_space , size );
-      }
-    }
-  }
-};
-
-} // namespace Impl
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-template< class FunctorType , typename IntType , unsigned P >
-class ParallelScan< FunctorType
-                  , Kokkos::RangePolicy< Kokkos::Cuda , void , IntType , P >
-                  , Kokkos::Cuda
-                  >
-{
-public:
-  typedef ReduceAdapter< FunctorType >        Reduce ;
-  typedef typename Reduce::pointer_type       pointer_type ;
-  typedef typename Reduce::reference_type     reference_type ;
-  typedef Kokkos::RangePolicy< Kokkos::Cuda , void , IntType , P > Policy ;
-  typedef Cuda::size_type                     size_type ;
-
-  // Algorithmic constraints:
-  //  (a) blockDim.x is a power of two
-  //  (b) blockDim.y == blockDim.z == 1
-  //  (c) gridDim.x  <= blockDim.x * blockDim.x
-  //  (d) gridDim.y  == gridDim.z == 1
-
-  // Determine block size constrained by shared memory:
-  static inline
-  unsigned local_block_size( const FunctorType & f )
-    {
-      // blockDim.x must be power of two = 128 (4 warps) or 256 (8 warps) or 512 (16 warps)
-      // gridDim.x <= blockDim.x * blockDim.x
-      //
-      // 4 warps was 10% faster than 8 warps and 20% faster than 16 warps in unit testing
-
-      unsigned n = CudaTraits::WarpSize * 4 ;
-      while ( n && CudaTraits::SharedMemoryCapacity < cuda_single_inter_block_reduce_scan_shmem<false>( f , n ) ) { n >>= 1 ; }
-      return n ;
-    }
-
-  const FunctorType m_functor ;
-  const Policy      m_policy ;
-  size_type *       m_scratch_space ;
-  size_type *       m_scratch_flags ;
-        size_type   m_final ;
-  
-  //----------------------------------------
-
-  __device__ inline
-  void initial(void) const
-  {
-    const integral_nonzero_constant< size_type , Reduce::StaticValueSize / sizeof(size_type) >
-      word_count( Reduce::value_size( m_functor ) / sizeof(size_type) );
-
-    size_type * const shared_value = kokkos_impl_cuda_shared_memory<size_type>() + word_count.value * threadIdx.x ;
-
-    Reduce::init( m_functor , shared_value );
-
-    // Number of blocks is bounded so that the reduction can be limited to two passes.
-    // Each thread block is given an approximately equal amount of work to perform.
-    // Accumulate the values for this block.
-    // The accumulation ordering does not match the final pass, but is arithmatically equivalent.
-
-    const Policy range( m_policy , blockIdx.x , gridDim.x );
-
-    for ( typename Policy::member_type iwork = range.begin() + threadIdx.x , iwork_end = range.end() ;
-          iwork < iwork_end ; iwork += blockDim.x ) {
-      m_functor( iwork , Reduce::reference( shared_value ) , false );
-    }
-
-    // Reduce and scan, writing out scan of blocks' totals and block-groups' totals.
-    // Blocks' scan values are written to 'blockIdx.x' location.
-    // Block-groups' scan values are at: i = ( j * blockDim.x - 1 ) for i < gridDim.x
-    cuda_single_inter_block_reduce_scan<true>( m_functor , blockIdx.x , gridDim.x , kokkos_impl_cuda_shared_memory<size_type>() , m_scratch_space , m_scratch_flags );
-  }
-
-  //----------------------------------------
-
-  __device__ inline
-  void final(void) const
-  {
-    const integral_nonzero_constant< size_type , Reduce::StaticValueSize / sizeof(size_type) >
-      word_count( Reduce::value_size( m_functor ) / sizeof(size_type) );
-
-    // Use shared memory as an exclusive scan: { 0 , value[0] , value[1] , value[2] , ... }
-    size_type * const shared_data   = kokkos_impl_cuda_shared_memory<size_type>();
-    size_type * const shared_prefix = shared_data + word_count.value * threadIdx.x ;
-    size_type * const shared_accum  = shared_data + word_count.value * ( blockDim.x + 1 );
-
-    // Starting value for this thread block is the previous block's total.
-    if ( blockIdx.x ) {
-      size_type * const block_total = m_scratch_space + word_count.value * ( blockIdx.x - 1 );
-      for ( unsigned i = threadIdx.x ; i < word_count.value ; ++i ) { shared_accum[i] = block_total[i] ; }
-    }
-    else if ( 0 == threadIdx.x ) {
-      Reduce::init( m_functor , shared_accum );
-    }
-
-    const Policy range( m_policy , blockIdx.x , gridDim.x );
-
-    for ( typename Policy::member_type iwork_base = range.begin(); iwork_base < range.end() ; iwork_base += blockDim.x ) {
-
-      const typename Policy::member_type iwork = iwork_base + threadIdx.x ;
-
-      __syncthreads(); // Don't overwrite previous iteration values until they are used
-
-      Reduce::init( m_functor , shared_prefix + word_count.value );
-
-      // Copy previous block's accumulation total into thread[0] prefix and inclusive scan value of this block
-      for ( unsigned i = threadIdx.x ; i < word_count.value ; ++i ) {
-        shared_data[i + word_count.value] = shared_data[i] = shared_accum[i] ;
-      }
-
-      if ( CudaTraits::WarpSize < word_count.value ) { __syncthreads(); } // Protect against large scan values.
-
-      // Call functor to accumulate inclusive scan value for this work item
-      if ( iwork < range.end() ) { m_functor( iwork , Reduce::reference( shared_prefix + word_count.value ) , false ); }
-
-      // Scan block values into locations shared_data[1..blockDim.x]
-      cuda_intra_block_reduce_scan<true>( m_functor , Reduce::pointer_type(shared_data+word_count.value) );
-
-      {
-        size_type * const block_total = shared_data + word_count.value * blockDim.x ;
-        for ( unsigned i = threadIdx.x ; i < word_count.value ; ++i ) { shared_accum[i] = block_total[i]; }
-      }
-
-      // Call functor with exclusive scan value
-      if ( iwork < range.end() ) { m_functor( iwork , Reduce::reference( shared_prefix ) , true ); }
-    }
-  }
-
-  //----------------------------------------
-
-  __device__ inline
-  void operator()(void) const
-  {
-    if ( ! m_final ) {
-      initial();
-    }
-    else {
-      final();
-    }
-  }
-
-  ParallelScan( const FunctorType  & functor ,
-                const Policy       & policy )
-  : m_functor( functor )
-  , m_policy( policy )
-  , m_scratch_space( 0 )
-  , m_scratch_flags( 0 )
-  , m_final( false )
-  {
-    enum { GridMaxComputeCapability_2x = 0x0ffff };
-
-    const int block_size = local_block_size( functor );
-
-    const int grid_max = ( block_size * block_size ) < GridMaxComputeCapability_2x ?
-                         ( block_size * block_size ) : GridMaxComputeCapability_2x ;
-
-    // At most 'max_grid' blocks:
-    const int nwork    = policy.end() - policy.begin();
-    const int max_grid = std::min( int(grid_max) , int(( nwork + block_size - 1 ) / block_size ));
-
-    // How much work per block:
-    const int work_per_block = ( nwork + max_grid - 1 ) / max_grid ;
-
-    // How many block are really needed for this much work:
-    const dim3 grid( ( nwork + work_per_block - 1 ) / work_per_block , 1 , 1 );
-    const dim3 block( block_size , 1 , 1 );
-    const int shmem = Reduce::value_size( functor ) * ( block_size + 2 );
-
-    m_scratch_space = cuda_internal_scratch_space( Reduce::value_size( functor ) * grid.x );
-    m_scratch_flags = cuda_internal_scratch_flags( sizeof(size_type) * 1 );
-
-    m_final = false ;
-    CudaParallelLaunch< ParallelScan >( *this, grid, block, shmem ); // copy to device and execute
-
-    m_final = true ;
-    CudaParallelLaunch< ParallelScan >( *this, grid, block, shmem ); // copy to device and execute
-  }
-
-  void wait() const { Cuda::fence(); }
-};
-
-} // namespace Impl
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#endif /* defined( __CUDACC__ ) */
-
-#endif /* #ifndef KOKKOS_CUDA_PARALLEL_HPP */
-
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp
deleted file mode 100644
index 24133bc240..0000000000
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp
+++ /dev/null
@@ -1,260 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-// 
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-// 
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-// 
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov) 
-// 
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_CUDA_REDUCESCAN_HPP
-#define KOKKOS_CUDA_REDUCESCAN_HPP
-
-#if defined( __CUDACC__ )
-
-#include <utility>
-
-#include <Kokkos_Parallel.hpp>
-#include <impl/Kokkos_Error.hpp>
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-//----------------------------------------------------------------------------
-// See section B.17 of Cuda C Programming Guide Version 3.2
-// for discussion of
-//   __launch_bounds__(maxThreadsPerBlock,minBlocksPerMultiprocessor)
-// function qualifier which could be used to improve performance.
-//----------------------------------------------------------------------------
-// Maximize shared memory and minimize L1 cache:
-//   cudaFuncSetCacheConfig(MyKernel, cudaFuncCachePreferShared );
-// For 2.0 capability: 48 KB shared and 16 KB L1
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-/*
- *  Algorithmic constraints:
- *   (a) blockDim.x is a power of two
- *   (b) blockDim.x <= 512
- *   (c) blockDim.y == blockDim.z == 1
- */
-template< bool DoScan , class FunctorType >
-__device__
-void cuda_intra_block_reduce_scan( const FunctorType & functor ,
-                                   const typename ReduceAdapter< FunctorType >::pointer_type base_data )
-{
-  typedef ReduceAdapter< FunctorType >   Reduce ;
-  typedef typename Reduce::pointer_type  pointer_type ;
-
-  const unsigned value_count   = Reduce::value_count( functor );
-  const unsigned BlockSizeMask = blockDim.x - 1 ;
-
-  // Must have power of two thread count
-
-  if ( BlockSizeMask & blockDim.x ) { cuda_abort("Cuda::cuda_intra_block_scan requires power-of-two blockDim"); }
-
-#define BLOCK_REDUCE_STEP( R , TD , S )  \
-  if ( ! ( R & ((1<<(S+1))-1) ) ) { Reduce::join( functor , TD , (TD - (value_count<<S)) ); }
-
-#define BLOCK_SCAN_STEP( TD , N , S )  \
-  if ( N == (1<<S) ) { Reduce::join( functor , TD , (TD - (value_count<<S))); }
-
-  const unsigned     rtid_intra = threadIdx.x ^ BlockSizeMask ;
-  const pointer_type tdata_intra = base_data + value_count * threadIdx.x ;
-
-  { // Intra-warp reduction:
-    BLOCK_REDUCE_STEP(rtid_intra,tdata_intra,0)
-    BLOCK_REDUCE_STEP(rtid_intra,tdata_intra,1)
-    BLOCK_REDUCE_STEP(rtid_intra,tdata_intra,2)
-    BLOCK_REDUCE_STEP(rtid_intra,tdata_intra,3)
-    BLOCK_REDUCE_STEP(rtid_intra,tdata_intra,4)
-  }
-
-  __syncthreads(); // Wait for all warps to reduce
-
-  { // Inter-warp reduce-scan by a single warp to avoid extra synchronizations
-    const unsigned rtid_inter = ( threadIdx.x ^ BlockSizeMask ) << CudaTraits::WarpIndexShift ;
-
-    if ( rtid_inter < blockDim.x ) {
-
-      const pointer_type tdata_inter = base_data + value_count * ( rtid_inter ^ BlockSizeMask );
-
-      if ( (1<<5) < BlockSizeMask ) {                        BLOCK_REDUCE_STEP(rtid_inter,tdata_inter,5) }
-      if ( (1<<6) < BlockSizeMask ) { __threadfence_block(); BLOCK_REDUCE_STEP(rtid_inter,tdata_inter,6) }
-      if ( (1<<7) < BlockSizeMask ) { __threadfence_block(); BLOCK_REDUCE_STEP(rtid_inter,tdata_inter,7) }
-      if ( (1<<8) < BlockSizeMask ) { __threadfence_block(); BLOCK_REDUCE_STEP(rtid_inter,tdata_inter,8) }
-
-      if ( DoScan ) {
-
-        int n = ( rtid_inter &  32 ) ?  32 : (
-                ( rtid_inter &  64 ) ?  64 : (
-                ( rtid_inter & 128 ) ? 128 : (
-                ( rtid_inter & 256 ) ? 256 : 0 )));
-
-        if ( ! ( rtid_inter + n < blockDim.x ) ) n = 0 ;
-
-        BLOCK_SCAN_STEP(tdata_inter,n,8)
-        BLOCK_SCAN_STEP(tdata_inter,n,7)
-        BLOCK_SCAN_STEP(tdata_inter,n,6)
-        BLOCK_SCAN_STEP(tdata_inter,n,5)
-      }
-    }
-  }
-
-  __syncthreads(); // Wait for inter-warp reduce-scan to complete
-
-  if ( DoScan ) {
-    int n = ( rtid_intra &  1 ) ?  1 : (
-            ( rtid_intra &  2 ) ?  2 : (
-            ( rtid_intra &  4 ) ?  4 : (
-            ( rtid_intra &  8 ) ?  8 : (
-            ( rtid_intra & 16 ) ? 16 : 0 ))));
-
-    if ( ! ( rtid_intra + n < blockDim.x ) ) n = 0 ;
-
-    BLOCK_SCAN_STEP(tdata_intra,n,4) __threadfence_block();
-    BLOCK_SCAN_STEP(tdata_intra,n,3) __threadfence_block();
-    BLOCK_SCAN_STEP(tdata_intra,n,2) __threadfence_block();
-    BLOCK_SCAN_STEP(tdata_intra,n,1) __threadfence_block();
-    BLOCK_SCAN_STEP(tdata_intra,n,0)
-  }
-
-#undef BLOCK_SCAN_STEP
-#undef BLOCK_REDUCE_STEP
-}
-
-//----------------------------------------------------------------------------
-/**\brief  Input value-per-thread starting at 'shared_data'.
- *         Reduction value at last thread's location.
- *
- *  If 'DoScan' then write blocks' scan values and block-groups' scan values.
- *
- *  Global reduce result is in the last threads' 'shared_data' location.
- */
-template< bool DoScan , class FunctorType >
-__device__
-bool cuda_single_inter_block_reduce_scan( const FunctorType     & functor ,
-                                          const Cuda::size_type   block_id ,
-                                          const Cuda::size_type   block_count ,
-                                          Cuda::size_type * const shared_data ,
-                                          Cuda::size_type * const global_data ,
-                                          Cuda::size_type * const global_flags )
-{
-  typedef Cuda::size_type                  size_type ;
-  typedef ReduceAdapter< FunctorType >     Reduce ;
-  typedef typename Reduce::pointer_type    pointer_type ;
-  typedef typename Reduce::reference_type  reference_type ;
-
-  const unsigned BlockSizeMask  = blockDim.x - 1 ;
-  const unsigned BlockSizeShift = power_of_two_if_valid( blockDim.x );
-
-  // Must have power of two thread count
-  if ( BlockSizeMask & blockDim.x ) { cuda_abort("Cuda::cuda_single_inter_block_reduce_scan requires power-of-two blockDim"); }
-
-  const integral_nonzero_constant< size_type , Reduce::StaticValueSize / sizeof(size_type) >
-    word_count( Reduce::value_size( functor ) / sizeof(size_type) );
-
-  // Reduce the accumulation for the entire block.
-  cuda_intra_block_reduce_scan<false>( functor , pointer_type(shared_data) );
-
-  {
-    // Write accumulation total to global scratch space.
-    // Accumulation total is the last thread's data.
-    size_type * const shared = shared_data + word_count.value * BlockSizeMask ;
-    size_type * const global = global_data + word_count.value * block_id ;
-
-    for ( size_type i = threadIdx.x ; i < word_count.value ; i += blockDim.x ) { global[i] = shared[i] ; }
-  }
-
-  // Contributing blocks note that their contribution has been completed via an atomic-increment flag
-  // If this block is not the last block to contribute to this group then the block is done.
-  const bool is_last_block =
-    ! __syncthreads_or( threadIdx.x ? 0 : ( 1 + atomicInc( global_flags , block_count - 1 ) < block_count ) );
-
-  if ( is_last_block ) {
-
-    const size_type b = ( long(block_count) * long(threadIdx.x) ) >> BlockSizeShift ;
-    const size_type e = ( long(block_count) * long( threadIdx.x + 1 ) ) >> BlockSizeShift ;
-
-    {
-      void * const shared_ptr = shared_data + word_count.value * threadIdx.x ;
-      reference_type shared_value = Reduce::init( functor , shared_ptr );
-
-      for ( size_type i = b ; i < e ; ++i ) {
-        Reduce::join( functor , shared_ptr , global_data + word_count.value * i );
-      }
-    }
-
-    cuda_intra_block_reduce_scan<DoScan>( functor , pointer_type(shared_data) );
-
-    if ( DoScan ) {
-
-      size_type * const shared_value = shared_data + word_count.value * ( threadIdx.x ? threadIdx.x - 1 : blockDim.x );
-
-      if ( ! threadIdx.x ) { Reduce::init( functor , shared_value ); }
-
-      // Join previous inclusive scan value to each member
-      for ( size_type i = b ; i < e ; ++i ) {
-        size_type * const global_value = global_data + word_count.value * i ;
-        Reduce::join( functor , shared_value , global_value );
-        Reduce::copy( functor , global_value , shared_value );
-      }
-    }
-  }
-
-  return is_last_block ;
-}
-
-// Size in bytes required for inter block reduce or scan
-template< bool DoScan , class FunctorType >
-inline
-unsigned cuda_single_inter_block_reduce_scan_shmem( const FunctorType & functor , const unsigned BlockSize )
-{
-  return ( BlockSize + 2 ) * ReduceAdapter< FunctorType >::value_size( functor );
-}
-
-} // namespace Impl
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#endif /* #if defined( __CUDACC__ ) */
-#endif /* KOKKOS_CUDA_REDUCESCAN_HPP */
-
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Vectorization.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Vectorization.hpp
deleted file mode 100644
index bafc66665b..0000000000
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Vectorization.hpp
+++ /dev/null
@@ -1,335 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#include <Kokkos_Cuda.hpp>
-
-namespace Kokkos {
-
-
-// Shuffle only makes sense on >= Kepler GPUs; it doesn't work on CPUs
-// or other GPUs.  We provide a generic definition (which is trivial
-// and doesn't do what it claims to do) because we don't actually use
-// this function unless we are on a suitable GPU, with a suitable
-// Scalar type.  (For example, in the mat-vec, the "ThreadsPerRow"
-// internal parameter depends both on the Device and the Scalar type,
-// and it controls whether shfl_down() gets called.)
-template<typename Scalar>
-KOKKOS_INLINE_FUNCTION
-Scalar shfl_down(const Scalar &val, const int& delta, const int& width){
-  return val;
-}
-
-template<>
-KOKKOS_INLINE_FUNCTION
-unsigned int shfl_down<unsigned int>(const unsigned int &val, const int& delta, const int& width){
-#ifdef __CUDA_ARCH__
-  #if (__CUDA_ARCH__ >= 300)
-    unsigned int tmp1 = val;
-    int tmp = *reinterpret_cast<int*>(&tmp1);
-    tmp = __shfl_down(tmp,delta,width);
-    return *reinterpret_cast<unsigned int*>(&tmp);
-  #else
-    return val;
-  #endif
-#else
-  return val;
-#endif
-}
-
-template<>
-KOKKOS_INLINE_FUNCTION
-int shfl_down<int>(const int &val, const int& delta, const int& width){
-#ifdef __CUDA_ARCH__
-  #if (__CUDA_ARCH__ >= 300)
-    return __shfl_down(val,delta,width);
-  #else
-    return val;
-  #endif
-#else
-  return val;
-#endif
-}
-
-template<>
-KOKKOS_INLINE_FUNCTION
-float shfl_down<float>(const float &val, const int& delta, const int& width){
-#ifdef __CUDA_ARCH__
-  #if (__CUDA_ARCH__ >= 300)
-    return __shfl_down(val,delta,width);
-  #else
-    return val;
-  #endif
-#else
-  return val;
-#endif
-}
-
-template<>
-KOKKOS_INLINE_FUNCTION
-double shfl_down<double>(const double &val, const int& delta, const int& width){
-#ifdef __CUDA_ARCH__
-  #if (__CUDA_ARCH__ >= 300)
-    int lo = __double2loint(val);
-    int hi = __double2hiint(val);
-    lo = __shfl_down(lo,delta,width);
-    hi = __shfl_down(hi,delta,width);
-    return __hiloint2double(hi,lo);
-  #else
-    return val;
-  #endif
-#else
-  return val;
-#endif
-}
-
-template<>
-KOKKOS_INLINE_FUNCTION
-long int shfl_down<long int>(const long int &val, const int& delta, const int& width){
-#ifdef __CUDA_ARCH__
-  #if (__CUDA_ARCH__ >= 300)
-    int lo = __double2loint(*reinterpret_cast<const double*>(&val));
-    int hi = __double2hiint(*reinterpret_cast<const double*>(&val));
-    lo = __shfl_down(lo,delta,width);
-    hi = __shfl_down(hi,delta,width);
-    const double tmp = __hiloint2double(hi,lo);
-    return *(reinterpret_cast<const long int*>(&tmp));
-  #else
-    return val;
-  #endif
-#else
-  return val;
-#endif
-}
-
-template<>
-KOKKOS_INLINE_FUNCTION
-unsigned long shfl_down<unsigned long>(const unsigned long &val, const int& delta, const int& width){
-#ifdef __CUDA_ARCH__
-  #if (__CUDA_ARCH__ >= 300)
-    int lo = __double2loint(*reinterpret_cast<const double*>(&val));
-    int hi = __double2hiint(*reinterpret_cast<const double*>(&val));
-    lo = __shfl_down(lo,delta,width);
-    hi = __shfl_down(hi,delta,width);
-    const double tmp = __hiloint2double(hi,lo);
-    return *(reinterpret_cast<const unsigned long*>(&tmp));
-  #else
-    return val;
-  #endif
-#else
-  return val;
-#endif
-}
-
-template<int N>
-struct Vectorization<Cuda,N> {
-  typedef Kokkos::TeamPolicy< Cuda >         team_policy ;
-  typedef typename team_policy::member_type  team_member ;
-  enum {increment = N};
-
-#ifdef __CUDA_ARCH__
-  KOKKOS_FORCEINLINE_FUNCTION
-  static int begin() { return threadIdx.x%N;}
-#else
-  KOKKOS_FORCEINLINE_FUNCTION
-  static int begin() { return 0;}
-#endif
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  static int thread_rank(const team_member &dev) {
-    return dev.team_rank()/increment;
-  }
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  static int team_rank(const team_member &dev) {
-    return dev.team_rank()/increment;
-  }
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  static int team_size(const team_member &dev) {
-    return dev.team_size()/increment;
-  }
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  static int global_thread_rank(const team_member &dev) {
-    return (dev.league_rank()*dev.team_size()+dev.team_rank())/increment;
-  }
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  static bool is_lane_0(const team_member &dev) {
-    return (dev.team_rank()%increment)==0;
-  }
-
-  template<class Scalar>
-  KOKKOS_INLINE_FUNCTION
-  static Scalar reduce(const Scalar& val) {
-    #ifdef __CUDA_ARCH__
-    __shared__ Scalar result[256];
-    Scalar myresult;
-    for(int k=0;k<blockDim.x;k+=256) {
-      const int tid = threadIdx.x - k;
-      if(tid > 0 && tid<256) {
-        result[tid] = val;
-        if ( (N > 1) && (tid%2==0) )
-          result[tid] += result[tid+1];
-        if ( (N > 2) && (tid%4==0) )
-          result[tid] += result[tid+2];
-        if ( (N > 4) && (tid%8==0) )
-          result[tid] += result[tid+4];
-        if ( (N > 8) && (tid%16==0) )
-          result[tid] += result[tid+8];
-        if ( (N > 16) && (tid%32==0) )
-          result[tid] += result[tid+16];
-        myresult = result[tid];
-      }
-      if(blockDim.x>256)
-        __syncthreads();
-    }
-    return myresult;
-    #else
-    return val;
-    #endif
-  }
-
-#ifdef __CUDA_ARCH__
-  #if (__CUDA_ARCH__ >= 300)
-  KOKKOS_INLINE_FUNCTION
-  static int reduce(const int& val) {
-    int result = val;
-    if (N > 1)
-      result += shfl_down(result, 1,N);
-    if (N > 2)
-      result += shfl_down(result, 2,N);
-    if (N > 4)
-      result += shfl_down(result, 4,N);
-    if (N > 8)
-      result += shfl_down(result, 8,N);
-    if (N > 16)
-      result += shfl_down(result, 16,N);
-    return result;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  static unsigned int reduce(const unsigned int& val) {
-    unsigned int result = val;
-    if (N > 1)
-      result += shfl_down(result, 1,N);
-    if (N > 2)
-      result += shfl_down(result, 2,N);
-    if (N > 4)
-      result += shfl_down(result, 4,N);
-    if (N > 8)
-      result += shfl_down(result, 8,N);
-    if (N > 16)
-      result += shfl_down(result, 16,N);
-    return result;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  static long int reduce(const long int& val) {
-    long int result = val;
-    if (N > 1)
-      result += shfl_down(result, 1,N);
-    if (N > 2)
-      result += shfl_down(result, 2,N);
-    if (N > 4)
-      result += shfl_down(result, 4,N);
-    if (N > 8)
-      result += shfl_down(result, 8,N);
-    if (N > 16)
-      result += shfl_down(result, 16,N);
-    return result;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  static unsigned long int reduce(const unsigned long int& val) {
-    unsigned long int result = val;
-    if (N > 1)
-      result += shfl_down(result, 1,N);
-    if (N > 2)
-      result += shfl_down(result, 2,N);
-    if (N > 4)
-      result += shfl_down(result, 4,N);
-    if (N > 8)
-      result += shfl_down(result, 8,N);
-    if (N > 16)
-      result += shfl_down(result, 16,N);
-    return result;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  static float reduce(const float& val) {
-    float result = val;
-    if (N > 1)
-      result += shfl_down(result, 1,N);
-    if (N > 2)
-      result += shfl_down(result, 2,N);
-    if (N > 4)
-      result += shfl_down(result, 4,N);
-    if (N > 8)
-      result += shfl_down(result, 8,N);
-    if (N > 16)
-      result += shfl_down(result, 16,N);
-    return result;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  static double reduce(const double& val) {
-    double result = val;
-    if (N > 1)
-      result += shfl_down(result, 1,N);
-    if (N > 2)
-      result += shfl_down(result, 2,N);
-    if (N > 4)
-      result += shfl_down(result, 4,N);
-    if (N > 8)
-      result += shfl_down(result, 8,N);
-    if (N > 16)
-      result += shfl_down(result, 16,N);
-    return result;
-  }
-  #endif
-#endif
-
-};
-}
-
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp
deleted file mode 100644
index f5fb60d9a6..0000000000
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp
+++ /dev/null
@@ -1,410 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_CUDA_VIEW_HPP
-#define KOKKOS_CUDA_VIEW_HPP
-
-#include <cstring>
-
-#if defined( __CUDACC__ )
-#include <cuda_runtime.h>
-#endif
-
-#include <Kokkos_View.hpp>
-#include <Kokkos_HostSpace.hpp>
-#include <Kokkos_CudaSpace.hpp>
-#include <Kokkos_CudaTypes.hpp>
-#include <Cuda/Kokkos_Cuda_abort.hpp>
-#include <Kokkos_Atomic.hpp>
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-template<>
-struct AssertShapeBoundsAbort< CudaSpace >
-{
-  KOKKOS_INLINE_FUNCTION
-  static void apply( const size_t /* rank */ ,
-                     const size_t /* n0 */ , const size_t /* n1 */ ,
-                     const size_t /* n2 */ , const size_t /* n3 */ ,
-                     const size_t /* n4 */ , const size_t /* n5 */ ,
-                     const size_t /* n6 */ , const size_t /* n7 */ ,
-
-                     const size_t /* arg_rank */ ,
-                     const size_t /* i0 */ , const size_t /* i1 */ ,
-                     const size_t /* i2 */ , const size_t /* i3 */ ,
-                     const size_t /* i4 */ , const size_t /* i5 */ ,
-                     const size_t /* i6 */ , const size_t /* i7 */ )
-    {
-      Kokkos::cuda_abort("Kokkos::View array bounds violation");
-    }
-};
-
-}
-}
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-// Cuda 5.0 <texture_types.h> defines 'cudaTextureObject_t'
-// to be an 'unsigned long long'.  This chould change with
-// future version of Cuda and this typedef would have to
-// change accordingly.
-
-#if defined( CUDA_VERSION ) && ( 5000 <= CUDA_VERSION )
-
-typedef enable_if<
-  sizeof(::cudaTextureObject_t) == sizeof(const void *) ,
-  ::cudaTextureObject_t >::type cuda_texture_object_type ;
-
-cuda_texture_object_type
-cuda_texture_object_attach(
-  const cudaChannelFormatDesc & ,
-  const void * const );
-
-int cuda_texture_object_release(
-    cuda_texture_object_type obj
-    );
-
-int cuda_texture_object_release(
-    const void * const
-    );
-
-template< typename TextureType >
-inline
-cuda_texture_object_type
-cuda_texture_object_attach( const void * const base_view_ptr )
-{
-  return cuda_texture_object_attach( cudaCreateChannelDesc<TextureType>() , base_view_ptr );
-}
-
-#else
-
-typedef const void * cuda_texture_object_type ;
-
-template< typename TextureType >
-inline
-cuda_texture_object_type
-cuda_texture_object_attach( const void * const )
-{ return 0 ; }
-
-int cuda_texture_object_release(
-    const void * const
-    );
-
-#endif
-
-//----------------------------------------------------------------------------
-
-// Cuda Texture fetches can be performed for 4, 8 and 16 byte objects (int,int2,int4)
-// Via reinterpret_case this can be used to support all scalar types of those sizes.
-// Any other scalar type falls back to either normal reads out of global memory,
-// or using the __ldg intrinsic on Kepler GPUs or newer (Compute Capability >= 3.0)
-
-template< typename T, size_t size = sizeof(T) >
-struct alias_type {
-  typedef void type;
-};
-
-template< typename T >
-struct alias_type<T,4> {
-  typedef int type;
-};
-
-template< typename T >
-struct alias_type<T,8> {
-  typedef int2 type;
-};
-
-template< typename T >
-struct alias_type<T,16> {
-  typedef int4 type;
-};
-
-template< typename ValueType, typename AliasType = typename alias_type<ValueType>::type >
-struct CudaTextureFetch {
-  private:
-
-    cuda_texture_object_type  obj ;
-
-    int* ref_count ;
-  public:
-
-    const ValueType * ptr ;
-
-    KOKKOS_INLINE_FUNCTION
-    CudaTextureFetch() : obj( 0 ) , ref_count(0), ptr( 0 ) {}
-
-    KOKKOS_INLINE_FUNCTION
-    ~CudaTextureFetch() {
-#ifndef __CUDA_ARCH__
-      if(ptr!=NULL) {
-        //printf("Release D: %p %p %i\n",this,ptr,ref_count[0]);
-        int count = Kokkos::atomic_fetch_add(ref_count,-1);
-        if(count == 1) {
-          cuda_texture_object_release(obj);
-          delete [] ref_count;
-        }
-      }
-#endif
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    CudaTextureFetch( const CudaTextureFetch & rhs ) {
-#ifndef __CUDA_ARCH__
-      if(rhs.ptr != NULL) {
-        obj = rhs.obj;
-        ptr = rhs.ptr;
-        ref_count = rhs.ref_count;
-        Kokkos::atomic_fetch_add(ref_count,1);
-        //printf("Attach C: %p %p %i\n",this,ptr,ref_count[0]);
-      } else {
-        obj = 0;
-        ref_count = NULL;
-        ptr = NULL;
-      }
-#else
-      obj = rhs.obj;
-      ref_count = rhs.ref_count;
-      ptr = rhs.ptr;
-#endif
-}
-
-    KOKKOS_INLINE_FUNCTION
-    CudaTextureFetch & operator = ( const CudaTextureFetch & rhs ) {
-#ifndef __CUDA_ARCH__
-      if(ptr!=NULL) {
-        //printf("Release A: %p %p %i\n",this,ptr,ref_count[0]);
-        int count = Kokkos::atomic_fetch_add(ref_count,-1);
-        if(count == 1) {
-          cuda_texture_object_release(obj);
-          delete [] ref_count;
-        }
-      }
-      if(rhs.ptr!=NULL) {
-        obj = rhs.obj;
-        ptr = rhs.ptr;
-        ref_count = rhs.ref_count;
-        Kokkos::atomic_fetch_add(ref_count,1);
-        //printf("Attach A: %p %p %i\n",this,ptr,ref_count[0]);
-      } else {
-        obj = 0;
-        ref_count = NULL;
-        ptr = NULL;
-      }
-#else
-      obj = rhs.obj;
-      ref_count = rhs.ref_count;
-      ptr = rhs.ptr;
-#endif
-      return *this ;
-    }
-
-    explicit KOKKOS_INLINE_FUNCTION
-    CudaTextureFetch( ValueType * const base_view_ptr ) {
-#ifndef __CUDA_ARCH__
-      if( base_view_ptr != NULL ) {
-        obj = cuda_texture_object_attach<AliasType>( base_view_ptr );
-        ref_count = new int[1];
-        ref_count[0] = 1;
-        ptr = base_view_ptr;
-        //printf("Attach PC: %p %p %i\n",this,ptr,ref_count[0]);
-      } else {
-        obj = 0;
-        ref_count = NULL;
-        ptr = NULL;
-      }
-#else
-      cuda_abort("ERROR: Trying to assign a non texture_fetch view to a texture_fetch view in a Device kernel\n.");
-#endif
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    CudaTextureFetch & operator = (const ValueType* base_view_ptr) {
-#ifndef __CUDA_ARCH__
-      if(ptr!=NULL) {
-        //printf("Release P: %p %p %i\n",this,ptr,ref_count[0]);
-        int count = Kokkos::atomic_fetch_add(ref_count,-1);
-        if(count == 1) {
-          cuda_texture_object_release(obj);
-          delete [] ref_count;
-        }
-      }
-      if( base_view_ptr != NULL ) {
-        obj = cuda_texture_object_attach<AliasType>( base_view_ptr );
-        ref_count = new int[1];
-        ref_count[0] = 1;
-        ptr = base_view_ptr;
-        //printf("Attach P: %p %p %i\n",this,ptr,ref_count[0]);
-      } else {
-        obj = 0;
-        ref_count = NULL;
-        ptr = NULL;
-      }
-#else
-      cuda_abort("ERROR: Trying to assign a non texture_fetch view to a texture_fetch view in a Device kernel\n.");
-#endif
-      return *this;
-    }
-
-    template< typename iType >
-    KOKKOS_INLINE_FUNCTION
-    ValueType operator[]( const iType & i ) const
-    {
-  #if defined( __CUDA_ARCH__ ) && ( 300 <= __CUDA_ARCH__ )
-  // Enable the usage of the _ldg intrinsic even in cases where texture fetches work
-  // Currently texture fetches are faster, but that might change in the future
-  #ifdef KOKKOS_USE_LDG_INTRINSIC
-      return _ldg(&ptr[i]);
-  #else
-      AliasType v = tex1Dfetch<AliasType>( obj , i );
-
-      return  *(reinterpret_cast<ValueType*> (&v));
-  #endif
-  #else
-      return ptr[ i ];
-  #endif
-    }
-
-};
-
-template< typename ValueType >
-struct CudaTextureFetch< const ValueType, void > {
-
-  const ValueType * ptr ;
-
-  KOKKOS_INLINE_FUNCTION
-  CudaTextureFetch() : ptr(0) {};
-
-  KOKKOS_INLINE_FUNCTION
-  ~CudaTextureFetch() {
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  CudaTextureFetch( const CudaTextureFetch & rhs ) : ptr(rhs.ptr) {}
-
-  KOKKOS_INLINE_FUNCTION
-  CudaTextureFetch & operator = ( const CudaTextureFetch & rhs ) {
-    ptr = rhs.ptr;
-    return *this ;
-  }
-
-  explicit KOKKOS_INLINE_FUNCTION
-  CudaTextureFetch( ValueType * const base_view_ptr ) {
-    ptr = base_view_ptr;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  CudaTextureFetch & operator = (const ValueType* base_view_ptr) {
-    ptr = base_view_ptr;
-    return *this;
-  }
-
-  template< typename iType >
-  KOKKOS_INLINE_FUNCTION
-  ValueType operator[]( const iType & i ) const
-  {
-  #if defined( __CUDA_ARCH__ ) && ( 300 <= __CUDA_ARCH__ )
-    return _ldg(&ptr[i]);
-  #else
-    return ptr[ i ];
-  #endif
-  }
-};
-
-} // namespace Impl
-} // namespace Kokkos
-
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-/** \brief  Replace Default ViewDataHandle with Cuda texture fetch specialization
- *          if 'const' value type, CudaSpace and random access.
- */
-template<class ViewTraits>
-class ViewDataHandle<ViewTraits,
-typename enable_if<is_same<typename ViewTraits::memory_space,CudaSpace>::value &&
-                   is_same<typename ViewTraits::const_value_type,typename ViewTraits::value_type>::value &&
-                   ViewTraits::memory_traits::RandomAccess
-                  >::type> {
-  typedef ViewDataHandle self_type;
-public:
-  enum {ReferenceAble = 0};
-  typedef Impl::CudaTextureFetch<typename ViewTraits::value_type> type;
-  typedef typename ViewTraits::value_type return_type;
-
-  static type allocate(std::string label, size_t count) {
-    return type((typename ViewTraits::value_type*)
-                typename ViewTraits::memory_space::allocate( label ,
-                typeid(typename ViewTraits::value_type) ,
-                sizeof(typename ViewTraits::value_type) ,
-                count ));
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  static typename ViewTraits::value_type* get_raw_ptr(type handle) {
-    return handle.ptr;
-  }
-};
-
-}
-}
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#endif /* #ifndef KOKKOS_CUDA_VIEW_HPP */
-
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_abort.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_abort.hpp
deleted file mode 100644
index ac9012f922..0000000000
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_abort.hpp
+++ /dev/null
@@ -1,103 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-// 
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-// 
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-// 
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov) 
-// 
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_CUDA_ABORT_HPP
-#define KOKKOS_CUDA_ABORT_HPP
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#if defined( __CUDACC__ ) && defined( __CUDA_ARCH__ )
-
-#include <cuda.h>
-
-#if ! defined( CUDA_VERSION ) || ( CUDA_VERSION < 4010 )
-#error "Cuda version 4.1 or greater required"
-#endif
-
-#if ( __CUDA_ARCH__ < 200 )
-#error "Cuda device capability 2.0 or greater required"
-#endif
-
-extern "C" {
-/*  Cuda runtime function, declared in <crt/device_runtime.h>
- *  Requires capability 2.x or better.
- */
-extern __device__ void __assertfail(
-  const void  *message,
-  const void  *file,
-  unsigned int line,
-  const void  *function,
-  size_t       charsize);
-}
-
-namespace Kokkos {
-
-__device__ inline
-void cuda_abort( const char * const message )
-{
-  const char empty[] = "" ;
-
-  __assertfail( (const void *) message ,
-                (const void *) empty ,
-                (unsigned int) 0 ,
-                (const void *) empty ,
-                sizeof(char) );
-}
-
-} // namespace Kokkos
-
-#else
-
-namespace Kokkos {
-KOKKOS_INLINE_FUNCTION
-void cuda_abort( const char * const ) {}
-}
-
-#endif /* #if defined( __CUDACC__ ) && defined( __CUDA_ARCH__ ) */
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#endif /* #ifndef KOKKOS_CUDA_ABORT_HPP */
-
diff --git a/lib/kokkos/core/src/Kokkos_Atomic.hpp b/lib/kokkos/core/src/Kokkos_Atomic.hpp
deleted file mode 100644
index 2d6aa45e00..0000000000
--- a/lib/kokkos/core/src/Kokkos_Atomic.hpp
+++ /dev/null
@@ -1,199 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-/// \file Kokkos_Atomic.hpp
-/// \brief Atomic functions
-///
-/// This header file defines prototypes for the following atomic functions:
-///   - exchange
-///   - compare and exchange
-///   - add
-///
-/// Supported types include:
-///   - signed and unsigned 4 and 8 byte integers
-///   - float
-///   - double
-///
-/// They are implemented through GCC compatible intrinsics, OpenMP
-/// directives and native CUDA intrinsics.
-///
-/// Including this header file requires one of the following
-/// compilers:
-///   - NVCC (for CUDA device code only)
-///   - GCC (for host code only)
-///   - Intel (for host code only)
-///   - A compiler that supports OpenMP 3.1 (for host code only)
-
-#ifndef KOKKOS_ATOMIC_HPP
-#define KOKKOS_ATOMIC_HPP
-
-#include <Kokkos_Macros.hpp>
-#include <impl/Kokkos_Traits.hpp>
-
-//----------------------------------------------------------------------------
-
-#if defined( __CUDA_ARCH__ )
-
-// Compiling NVIDIA device code, must use Cuda atomics:
-
-#define KOKKOS_ATOMICS_USE_CUDA
-
-#elif ! defined( KOKKOS_ATOMICS_USE_GCC ) && \
-      ! defined( KOKKOS_ATOMICS_USE_INTEL ) && \
-      ! defined( KOKKOS_ATOMICS_USE_OMP31 )
-
-// Compiling for non-Cuda atomic implementation has not been pre-selected.
-// Choose the best implementation for the detected compiler.
-// Preference: GCC, INTEL, OMP31
-
-#if defined( KOKKOS_COMPILER_GNU ) || \
-    defined( KOKKOS_COMPILER_CLANG )
-
-#define KOKKOS_ATOMICS_USE_GCC
-
-#elif defined( KOKKOS_COMPILER_INTEL ) || \
-      defined( KOKKOS_COMPILER_CRAYC )
-
-#define KOKKOS_ATOMICS_USE_INTEL
-
-#elif defined( _OPENMP ) && ( 201107 <= _OPENMP )
-
-#define KOKKOS_ATOMICS_USE_OMP31
-
-#else
-
-#error "KOKKOS_ATOMICS_USE : Unsupported compiler"
-
-#endif
-
-#endif /* Not pre-selected atomic implementation */
-
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-
-
-inline
-const char * atomic_query_version()
-{
-#if defined( KOKKOS_ATOMICS_USE_CUDA )
-  return "KOKKOS_ATOMICS_USE_CUDA" ;
-#elif defined( KOKKOS_ATOMICS_USE_GCC )
-  return "KOKKOS_ATOMICS_USE_GCC" ;
-#elif defined( KOKKOS_ATOMICS_USE_INTEL )
-  return "KOKKOS_ATOMICS_USE_INTEL" ;
-#elif defined( KOKKOS_ATOMICS_USE_OMP31 )
-  return "KOKKOS_ATOMICS_USE_OMP31" ;
-#endif
-}
-
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-// Atomic exchange
-//
-// template< typename T >
-// T atomic_exchange( volatile T* const dest , const T val )
-// { T tmp = *dest ; *dest = val ; return tmp ; }
-
-#include "impl/Kokkos_Atomic_Exchange.hpp"
-
-//----------------------------------------------------------------------------
-// Atomic compare-and-exchange
-//
-// template<class T>
-// bool atomic_compare_exchange_strong(volatile T* const dest, const T compare, const T val)
-// { bool equal = compare == *dest ; if ( equal ) { *dest = val ; } return equal ; }
-
-#include "impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp"
-
-//----------------------------------------------------------------------------
-// Atomic fetch and add
-//
-// template<class T>
-// T atomic_fetch_add(volatile T* const dest, const T val)
-// { T tmp = *dest ; *dest += val ; return tmp ; }
-
-#include "impl/Kokkos_Atomic_Fetch_Add.hpp"
-
-//----------------------------------------------------------------------------
-// Atomic fetch and or
-//
-// template<class T>
-// T atomic_fetch_or(volatile T* const dest, const T val)
-// { T tmp = *dest ; *dest = tmp | val ; return tmp ; }
-
-#include "impl/Kokkos_Atomic_Fetch_Or.hpp"
-
-//----------------------------------------------------------------------------
-// Atomic fetch and and
-//
-// template<class T>
-// T atomic_fetch_and(volatile T* const dest, const T val)
-// { T tmp = *dest ; *dest = tmp & val ; return tmp ; }
-
-#include "impl/Kokkos_Atomic_Fetch_And.hpp"
-
-//----------------------------------------------------------------------------
-// Memory fence
-//
-// All loads and stores from this thread will be globally consistent before continuing
-//
-// void memory_fence() {...};
-#include "impl/Kokkos_Memory_Fence.hpp"
-
-//----------------------------------------------------------------------------
-// Provide volatile_load and safe_load
-//
-// T volatile_load(T const volatile * const ptr);
-//
-// T const& safe_load(T const * const ptr);
-// XEON PHI
-// T safe_load(T const * const ptr
-
-#include "impl/Kokkos_Volatile_Load.hpp"
-
-#include "impl/Kokkos_Atomic_Generic.hpp"
-
-#endif /* KOKKOS_ATOMIC_HPP */
-
diff --git a/lib/kokkos/core/src/Kokkos_Core.hpp b/lib/kokkos/core/src/Kokkos_Core.hpp
deleted file mode 100644
index 5d18e53758..0000000000
--- a/lib/kokkos/core/src/Kokkos_Core.hpp
+++ /dev/null
@@ -1,85 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                             Kokkos
-//         Manycore Performance-Portable Multidimensional Arrays
-//
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_CORE_HPP
-#define KOKKOS_CORE_HPP
-
-//----------------------------------------------------------------------------
-// Include the execution space header files for the enabled execution spaces.
-
-#include <Kokkos_Macros.hpp>
-
-#if defined( KOKKOS_HAVE_CUDA )
-#include <Kokkos_Cuda.hpp>
-#endif
-
-#if defined( KOKKOS_HAVE_OPENMP )
-#include <Kokkos_OpenMP.hpp>
-#endif
-
-#if defined( KOKKOS_HAVE_PTHREAD )
-#include <Kokkos_Threads.hpp>
-#endif
-
-#include <Kokkos_Serial.hpp>
-
-#include <Kokkos_View.hpp>
-#include <Kokkos_Vectorization.hpp>
-#include <Kokkos_Atomic.hpp>
-#include <Kokkos_hwloc.hpp>
-
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-  void initialize();
-
-  void initialize(int narg, char* arg[]);
-
-  void finalize();
-  
-  void fence();
-}
-
-#endif
diff --git a/lib/kokkos/core/src/Kokkos_CrsArray.hpp b/lib/kokkos/core/src/Kokkos_CrsArray.hpp
deleted file mode 100644
index 8f1b838123..0000000000
--- a/lib/kokkos/core/src/Kokkos_CrsArray.hpp
+++ /dev/null
@@ -1,170 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                             Kokkos
-//         Manycore Performance-Portable Multidimensional Arrays
-//
-//              Copyright (2012) Sandia Corporation
-// 
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-// 
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_CRSARRAY_HPP
-#define KOKKOS_CRSARRAY_HPP
-
-#include <string>
-#include <vector>
-
-#include <Kokkos_View.hpp>
-
-namespace Kokkos {
-
-/// \class CrsArray
-/// \brief Compressed row storage array.
-///
-/// \tparam DataType The type of stored entries.  If a CrsArray is
-///   used as the graph of a sparse matrix, then this is usually an
-///   integer type, the type of the column indices in the sparse
-///   matrix.
-///
-/// \tparam Arg1Type The second template parameter, corresponding
-///   either to the Device type (if there are no more template
-///   parameters) or to the Layout type (if there is at least one more
-///   template parameter).
-///
-/// \tparam Arg2Type The third template parameter, which if provided
-///   corresponds to the Device type.
-///
-/// \tparam SizeType The type of row offsets.  Usually the default
-///   parameter suffices.  However, setting a nondefault value is
-///   necessary in some cases, for example, if you want to have a
-///   sparse matrices with dimensions (and therefore column indices)
-///   that fit in \c int, but want to store more than <tt>INT_MAX</tt>
-///   entries in the sparse matrix.
-///
-/// A row has a range of entries:
-/// <ul>
-/// <li> <tt> row_map[i0] <= entry < row_map[i0+1] </tt> </li>
-/// <li> <tt> 0 <= i1 < row_map[i0+1] - row_map[i0] </tt> </li>
-/// <li> <tt> entries( entry ,            i2 , i3 , ... ); </tt> </li>
-/// <li> <tt> entries( row_map[i0] + i1 , i2 , i3 , ... ); </tt> </li>
-/// </ul>
-template< class DataType,
-          class Arg1Type,
-          class Arg2Type = void,
-          typename SizeType = typename ViewTraits<DataType*, Arg1Type, Arg2Type, void >::size_type>
-class CrsArray {
-private:
-  typedef ViewTraits<DataType*, Arg1Type, Arg2Type, void> traits;
-
-public:
-  typedef DataType                                            data_type;
-  typedef typename traits::array_layout                       array_layout;
-  typedef typename traits::device_type                        device_type;
-  typedef SizeType                                            size_type;
-
-  typedef CrsArray< DataType , Arg1Type , Arg2Type , SizeType > crsarray_type;
-  typedef CrsArray< DataType , array_layout , typename device_type::host_mirror_device_type , SizeType > HostMirror;
-  typedef View< const size_type* , array_layout, device_type >  row_map_type;
-  typedef View<       DataType*  , array_layout, device_type >  entries_type;
-
-  entries_type entries;
-  row_map_type row_map;
-
-  //! Construct an empty view.
-  CrsArray () : entries(), row_map() {}
-
-  //! Copy constructor (shallow copy).
-  CrsArray (const CrsArray& rhs) : entries (rhs.entries), row_map (rhs.row_map)
-  {}
-
-  /** \brief  Assign to a view of the rhs array.
-   *          If the old view is the last view
-   *          then allocated memory is deallocated.
-   */
-  CrsArray& operator= (const CrsArray& rhs) {
-    entries = rhs.entries;
-    row_map = rhs.row_map;
-    return *this;
-  }
-
-  /**  \brief  Destroy this view of the array.
-   *           If the last view then allocated memory is deallocated.
-   */
-  ~CrsArray() {}
-};
-
-//----------------------------------------------------------------------------
-
-template< class CrsArrayType , class InputSizeType >
-typename CrsArrayType::crsarray_type
-create_crsarray( const std::string & label ,
-                 const std::vector< InputSizeType > & input );
-
-template< class CrsArrayType , class InputSizeType >
-typename CrsArrayType::crsarray_type
-create_crsarray( const std::string & label ,
-                 const std::vector< std::vector< InputSizeType > > & input );
-
-//----------------------------------------------------------------------------
-
-template< class DataType ,
-          class Arg1Type ,
-          class Arg2Type ,
-          typename SizeType >
-typename CrsArray< DataType , Arg1Type , Arg2Type , SizeType >::HostMirror
-create_mirror_view( const CrsArray<DataType,Arg1Type,Arg2Type,SizeType > & input );
-
-template< class DataType ,
-          class Arg1Type ,
-          class Arg2Type ,
-          typename SizeType >
-typename CrsArray< DataType , Arg1Type , Arg2Type , SizeType >::HostMirror
-create_mirror( const CrsArray<DataType,Arg1Type,Arg2Type,SizeType > & input );
-
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#include <impl/Kokkos_CrsArray_factory.hpp>
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#endif /* #ifndef KOKKOS_CRSARRAY_HPP */
-
diff --git a/lib/kokkos/core/src/Kokkos_Cuda.hpp b/lib/kokkos/core/src/Kokkos_Cuda.hpp
deleted file mode 100644
index ac2e212b41..0000000000
--- a/lib/kokkos/core/src/Kokkos_Cuda.hpp
+++ /dev/null
@@ -1,285 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                             Kokkos
-//         Manycore Performance-Portable Multidimensional Arrays
-//
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_CUDA_HPP
-#define KOKKOS_CUDA_HPP
-
-#include <Kokkos_Macros.hpp>
-
-//----------------------------------------------------------------------------
-// If CUDA execution space is enabled then use this header file.
-
-#if defined( KOKKOS_HAVE_CUDA )
-
-#if defined( __CUDACC__ )
-
-#include <cuda.h>
-
-/*  Compiling with a CUDA compiler.
- *
- *  Include <cuda.h> to pick up the CUDA_VERSION macro defined as:
- *    CUDA_VERSION = ( MAJOR_VERSION * 1000 ) + ( MINOR_VERSION * 10 )
- *
- *  When generating device code the __CUDA_ARCH__ macro is defined as:
- *    __CUDA_ARCH__ = ( MAJOR_CAPABILITY * 100 ) + ( MINOR_CAPABILITY * 10 )
- */
-#if ! defined( CUDA_VERSION )
-#error "#include <cuda.h> did not define CUDA_VERSION"
-#endif
-
-#if ( CUDA_VERSION < 4010 )
-#error "Cuda version 4.1 or greater required"
-#endif
-
-#if defined( __CUDA_ARCH__ ) && ( __CUDA_ARCH__ < 200 )
-/*  Compiling with CUDA compiler for device code. */
-#error "Cuda device capability >= 2.0 is required"
-#endif
-
-#endif /* #if defined( __CUDACC__ ) */
-
-//----------------------------------------------------------------------------
-
-#include <iosfwd>
-#include <vector>
-
-#if defined( KOKKOS_HAVE_OPENMP )
-#include <Kokkos_OpenMP.hpp>
-#elif defined( KOKKOS_HAVE_PTHREAD )
-#include <Kokkos_Threads.hpp>
-#else
-#endif
-
-#include <Kokkos_Serial.hpp>
-
-#include <Kokkos_Parallel.hpp>
-#include <Kokkos_Layout.hpp>
-#include <Kokkos_CudaSpace.hpp>
-#include <Kokkos_ScratchSpace.hpp>
-#include <Kokkos_MemoryTraits.hpp>
-#include <impl/Kokkos_Tags.hpp>
-
-/*--------------------------------------------------------------------------*/
-
-namespace Kokkos {
-namespace Impl {
-class CudaExec ;
-} // namespace Impl
-} // namespace Kokkos
-
-/*--------------------------------------------------------------------------*/
-
-namespace Kokkos {
-
-/// \class Cuda
-/// \brief Kokkos device that uses CUDA to run on GPUs.
-///
-/// A "device" represents a parallel execution model.  It tells Kokkos
-/// how to parallelize the execution of kernels in a parallel_for or
-/// parallel_reduce.  For example, the Threads device uses Pthreads or
-/// C++11 threads on a CPU, the OpenMP device uses the OpenMP language
-/// extensions, and the Serial device executes "parallel" kernels
-/// sequentially.  The Cuda device uses NVIDIA's CUDA programming
-/// model to execute kernels in parallel on GPUs.
-class Cuda {
-public:
-  //! \name Type declarations that all Kokkos devices must provide.
-  //@{
-
-  //! The tag (what type of kokkos_object is this).
-  typedef Impl::ExecutionSpaceTag  kokkos_tag ;
-  //! The device type (same as this class).
-  typedef Cuda                  device_type ;
-  //! This device's execution space.
-  typedef Cuda                  execution_space ;
-  //! This device's preferred memory space.
-  typedef CudaSpace             memory_space ;
-  //! The size_type typedef best suited for this device.
-  typedef CudaSpace::size_type  size_type ;
-  //! This device's preferred array layout.
-  typedef LayoutLeft            array_layout ;
-
-  typedef ScratchMemorySpace< Cuda >  scratch_memory_space ;
-
-  //! This device's host mirror type.
-#if defined( KOKKOS_HAVE_OPENMP )
-  typedef Kokkos::OpenMP       host_mirror_device_type ;
-#elif defined( KOKKOS_HAVE_PTHREAD )
-  typedef Kokkos::Threads      host_mirror_device_type ;
-#else
-  typedef Kokkos::Serial       host_mirror_device_type ;
-#endif
-
-  //@}
-  //! \name Functions that all Kokkos devices must implement.
-  //@{
-
-  /// \brief True if and only if this method is being called in a
-  ///   thread-parallel function.
-  KOKKOS_INLINE_FUNCTION static int in_parallel() {
-#if defined( __CUDA_ARCH__ )
-    return true;
-#else
-    return false;
-#endif
-  }
-
-  /** \brief  Set the device in a "sleep" state.
-   *
-   * This function sets the device in a "sleep" state in which it is
-   * not ready for work.  This may consume less resources than if the
-   * device were in an "awake" state, but it may also take time to
-   * bring the device from a sleep state to be ready for work.
-   *
-   * \return True if the device is in the "sleep" state, else false if
-   *   the device is actively working and could not enter the "sleep"
-   *   state.
-   */
-  static bool sleep();
-
-  /// \brief Wake the device from the 'sleep' state so it is ready for work.
-  ///
-  /// \return True if the device is in the "ready" state, else "false"
-  ///  if the device is actively working (which also means that it's
-  ///  awake).
-  static bool wake();
-
-  /// \brief Wait until all dispatched functors complete.
-  ///
-  /// The parallel_for or parallel_reduce dispatch of a functor may
-  /// return asynchronously, before the functor completes.  This
-  /// method does not return until all dispatched functors on this
-  /// device have completed.
-  static void fence();
-
-  //! Free any resources being consumed by the device.
-  static void finalize();
-
-  //! Print configuration information to the given output stream.
-  static void print_configuration( std::ostream & , const bool detail = false );
-
-  //@}
-  //--------------------------------------------------------------------------
-  //! \name Device-specific functions
-  //@{
-
-  struct SelectDevice {
-    int cuda_device_id ;
-    SelectDevice() : cuda_device_id(0) {}
-    explicit SelectDevice( int id ) : cuda_device_id( id ) {}
-  };
-
-  //! Initialize, telling the CUDA run-time library which device to use.
-  static void initialize( const SelectDevice = SelectDevice() );
-  static void initialize( int device );
-  static void initialize( int device , int );
-
-  static int is_initialized();
-
-  /// \brief Cuda device architecture of the selected device.
-  ///
-  /// This matches the __CUDA_ARCH__ specification.
-  static size_type device_arch();
-
-  //! Query device count.
-  static size_type detect_device_count();
-
-  /** \brief  Detect the available devices and their architecture
-   *          as defined by the __CUDA_ARCH__ specification.
-   */
-  static std::vector<unsigned> detect_device_arch();
-
-  static unsigned team_max();
-  static unsigned team_recommended();
-
-  //@}
-  //--------------------------------------------------------------------------
-};
-
-} // namespace Kokkos
-
-/*--------------------------------------------------------------------------*/
-/*--------------------------------------------------------------------------*/
-
-namespace Kokkos {
-namespace Impl {
-
-template<>
-struct VerifyExecutionCanAccessMemorySpace
-  < Kokkos::Cuda::memory_space
-  , Kokkos::Cuda::scratch_memory_space
-  >
-{
-  KOKKOS_INLINE_FUNCTION static void verify( void ) { }
-  KOKKOS_INLINE_FUNCTION static void verify( const void * ) { }
-};
-
-template<>
-struct VerifyExecutionCanAccessMemorySpace
-  < Kokkos::HostSpace
-  , Kokkos::Cuda::scratch_memory_space
-  >
-{
-  inline static void verify( void ) { CudaSpace::access_error(); }
-  inline static void verify( const void * p ) { CudaSpace::access_error(p); }
-};
-
-} // namespace Impl
-} // namespace Kokkos
-
-/*--------------------------------------------------------------------------*/
-/*--------------------------------------------------------------------------*/
-
-#include <Cuda/Kokkos_CudaExec.hpp>
-#include <Cuda/Kokkos_Cuda_View.hpp>
-#include <Cuda/Kokkos_Cuda_Parallel.hpp>
-
-//----------------------------------------------------------------------------
-
-#endif /* #if defined( KOKKOS_HAVE_CUDA ) */
-#endif /* #ifndef KOKKOS_CUDA_HPP */
-
-
-
diff --git a/lib/kokkos/core/src/Kokkos_CudaSpace.hpp b/lib/kokkos/core/src/Kokkos_CudaSpace.hpp
deleted file mode 100644
index 843c960804..0000000000
--- a/lib/kokkos/core/src/Kokkos_CudaSpace.hpp
+++ /dev/null
@@ -1,181 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_CUDASPACE_HPP
-#define KOKKOS_CUDASPACE_HPP
-
-#if defined( __CUDACC__ )
-#include <cuda_runtime.h>
-#endif
-
-#include <iosfwd>
-#include <typeinfo>
-#include <string>
-
-#include <Kokkos_Macros.hpp>
-#include <Kokkos_HostSpace.hpp>
-#include <Cuda/Kokkos_Cuda_abort.hpp>
-
-/*--------------------------------------------------------------------------*/
-
-namespace Kokkos {
-
-/** \brief  Cuda memory management */
-
-class CudaSpace {
-public:
-
-  typedef Impl::MemorySpaceTag  kokkos_tag ;
-  typedef CudaSpace             memory_space ;
-  typedef unsigned int          size_type ;
-
-#if defined( KOKKOS_HAVE_CUDA )
-  typedef Kokkos::Cuda  execution_space ;
-#endif
-
-  /** \brief  Allocate a contiguous block of memory on the Cuda device
-   *          with size = scalar_size * scalar_count.
-   *
-   *  The input label is associated with the block of memory.
-   *  The block of memory is tracked via reference counting where
-   *  allocation gives it a reference count of one.
-   *
-   *  Allocation may only occur on the master thread of the process.
-   */
-  static void * allocate( const std::string    & label ,
-                          const std::type_info & scalar_type ,
-                          const size_t           scalar_size ,
-                          const size_t           scalar_count );
-
-  /** \brief  Increment the reference count of the block of memory
-   *          in which the input pointer resides.
-   *
-   *          Reference counting only occurs on the master thread.
-   */
-  static void increment( const void * );
-
-  /** \brief  Decrement the reference count of the block of memory
-   *          in which the input pointer resides.  If the reference
-   *          count falls to zero the memory is deallocated.
-   *
-   *          Reference counting only occurs on the master thread.
-   */
-  static void decrement( const void * );
-
-  /** \brief  Print all tracked memory to the output stream. */
-  static void print_memory_view( std::ostream & );
-
-  /** \brief  Retrieve label associated with the input pointer */
-  static std::string query_label( const void * );
-
-  /*--------------------------------*/
-
-  static void access_error();
-  static void access_error( const void * const );
-
-  /*--------------------------------*/
-};
-
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-template<>
-struct DeepCopy<HostSpace,CudaSpace> {
-  DeepCopy( void * dst , const void * src , size_t );
-};
-
-template<>
-struct DeepCopy<CudaSpace,HostSpace> {
-  DeepCopy( void * dst , const void * src , size_t );
-};
-
-template<>
-struct DeepCopy<CudaSpace,CudaSpace> {
-  DeepCopy( void * dst , const void * src , size_t );
-};
-
-} // namespace Impl
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-/** Running in HostSpace attempting to access CudaSpace */
-template<>
-struct VerifyExecutionCanAccessMemorySpace< Kokkos::HostSpace , Kokkos::CudaSpace >
-{
-#if defined( KOKKOS_USE_CUDA_UVM )
-  inline static void verify( void ) { }
-  inline static void verify( const void * ) { }
-#else
-  inline static void verify( void ) { CudaSpace::access_error(); }
-  inline static void verify( const void * p ) { CudaSpace::access_error(p); }
-#endif
-};
-
-/** Running in CudaSpace attempting to access HostSpace */
-template<>
-struct VerifyExecutionCanAccessMemorySpace< Kokkos::CudaSpace , Kokkos::HostSpace >
-{
-  KOKKOS_INLINE_FUNCTION static void verify( void )
-    { Kokkos::cuda_abort("Cuda code attempted to access HostSpace memory"); }
-
-  KOKKOS_INLINE_FUNCTION static void verify( const void * )
-    { Kokkos::cuda_abort("Cuda code attempted to access HostSpace memory"); }
-};
-
-} // namespace Impl
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#endif /* #define KOKKOS_CUDASPACE_HPP */
-
diff --git a/lib/kokkos/core/src/Kokkos_CudaTypes.hpp b/lib/kokkos/core/src/Kokkos_CudaTypes.hpp
deleted file mode 100644
index 899e7e1fa5..0000000000
--- a/lib/kokkos/core/src/Kokkos_CudaTypes.hpp
+++ /dev/null
@@ -1,139 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-// 
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-// 
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-// 
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov) 
-// 
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_CUDATYPES_HPP
-#define KOKKOS_CUDATYPES_HPP
-
-#include <Kokkos_Macros.hpp>
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#if defined( __CUDACC__ )
-
-namespace Kokkos {
-
-typedef ::int2 int2 ;
-typedef ::int3 int3 ;
-typedef ::int4 int4 ;
-
-typedef ::float2 float2 ;
-typedef ::float3 float3 ;
-typedef ::float4 float4 ;
-
-typedef ::double2 double2 ;
-typedef ::double3 double3 ;
-typedef ::double4 double4 ;
-
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#else /* NOT #if defined( __CUDACC__ ) */
-
-namespace Kokkos {
-
-struct int2 {
-        int x;
-        int y;
-};
-
-struct int3 {
-        int x;
-        int y;
-        int z;
-};
-
-struct int4 {
-        int x;
-        int y;
-        int z;
-        int w;
-};
-
-struct float2 {
-        float x;
-        float y;
-};
-
-struct float3 {
-        float x;
-        float y;
-        float z;
-};
-
-struct float4 {
-        float x;
-        float y;
-        float z;
-        float w;
-};
-
-struct double2 {
-        double x;
-        double y;
-};
-
-struct double3 {
-        double x;
-        double y;
-        double z;
-};
-
-struct double4 {
-        double x;
-        double y;
-        double z;
-        double w;
-};
-
-} // namespace Kokkos
-
-#endif
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#endif /* #define KOKKOS_CUDATYPES_HPP */
-
diff --git a/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp b/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp
deleted file mode 100644
index a625edbeff..0000000000
--- a/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp
+++ /dev/null
@@ -1,223 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_EXECPOLICY_HPP
-#define KOKKOS_EXECPOLICY_HPP
-
-#include <Kokkos_Macros.hpp>
-#include <impl/Kokkos_Tags.hpp>
-
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-
-/** \brief  Execution policy for work over a range of an integral type.
- */
-template< class ExecSpace  = Kokkos::DefaultExecutionSpace
-        , class WorkArgTag = void
-        , typename IntType = int
-        , unsigned GranularityPowerOfTwo = 3 /* Chunk size 8 */
-        >
-class RangePolicy {
-private:
-
-  enum { Granularity     = IntType(1) << GranularityPowerOfTwo };
-  enum { GranularityMask = IntType(Granularity) - 1 };
-
-  IntType m_begin ;
-  IntType m_end ;
-
-public:
-
-  typedef Impl::ExecutionPolicyTag   kokkos_tag ;      ///< Concept tag
-  typedef ExecSpace                  execution_space ; ///< Execution type
-  typedef IntType                    member_type ;
-
-  KOKKOS_INLINE_FUNCTION member_type begin() const { return m_begin ; }
-  KOKKOS_INLINE_FUNCTION member_type end()   const { return m_end ; }
-
-  KOKKOS_INLINE_FUNCTION RangePolicy() : m_begin(0), m_end(0) {}
-
-  /** \brief  Total range */
-  KOKKOS_INLINE_FUNCTION
-  RangePolicy( const member_type work_begin
-             , const member_type work_end
-             )
-    : m_begin( work_begin < work_end ? work_begin : 0 )
-    , m_end(   work_begin < work_end ? work_end : 0 )
-    {}
-
-  /** \brief  Subrange for a partition's rank and size.
-   *
-   *  Typically used to partition a range over a group of threads.
-   */
-  KOKKOS_INLINE_FUNCTION
-  RangePolicy( const RangePolicy & range
-             , const int part_rank
-             , const int part_size
-             )
-    : m_begin(0), m_end(0)
-    {
-      if ( part_size ) {
-
-        // Split evenly among partitions, then round up to the granularity.
-        const member_type work_part =
-          ( ( ( ( range.m_end - range.m_begin ) + ( part_size - 1 ) ) / part_size ) + GranularityMask ) & ~member_type(GranularityMask);
-
-        m_begin = range.m_begin + work_part * part_rank ;
-        m_end   = m_begin       + work_part ;
-
-        if ( range.m_end < m_begin ) m_begin = range.m_end ;
-        if ( range.m_end < m_end )   m_end   = range.m_end ;
-      }
-    }
-};
-
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-
-/** \brief  Execution policy for parallel work over a league of teams of threads.
- *
- *  The work functor is called for each thread of each team such that
- *  the team's member threads are guaranteed to be concurrent.
- *
- *  The team's threads have access to team shared scratch memory and
- *  team collective operations.
- *
- *  If the WorkArgTag is non-void then the first calling argument of the
- *  work functor's parentheses operator is 'const WorkArgTag &'.
- *  This allows a functor to have multiple work member functions.
- */
-template< class ExecSpace  = DefaultExecutionSpace
-        , class WorkArgTag = void >
-class TeamPolicy {
-public:
-
-  typedef Impl::ExecutionPolicyTag   kokkos_tag ;      ///< Concept tag
-  typedef ExecSpace                  execution_space ; ///< Execution space
-
-  /** \brief  Query maximum team size for a given functor.
-   *
-   *  This size takes into account execution space concurrency limitations and
-   *  scratch memory space limitations for reductions, team reduce/scan, and
-   *  team shared memory.
-   */
-  template< class FunctorType >
-  static int team_size_max( const FunctorType & );
-
-  /** \brief  Construct policy with the given instance of the execution space */
-  TeamPolicy( execution_space & , int league_size_request , int team_size_request );
-
-  /** \brief  Construct policy with the default instance of the execution space */
-  TeamPolicy( int league_size_request , int team_size_request );
-
-  /** \brief  The actual league size (number of teams) of the policy.
-   *
-   *  This may be smaller than the requested league size due to limitations
-   *  of the execution space.
-   */
-  KOKKOS_INLINE_FUNCTION int league_size() const ;
-
-  /** \brief  The actual team size (number of threads per team) of the policy.
-   *
-   *  This may be smaller than the requested team size due to limitations
-   *  of the execution space.
-   */
-  KOKKOS_INLINE_FUNCTION int team_size() const ;
-
-  /** \brief  Parallel execution of a functor calls the functor once with
-   *          each member of the execution policy.
-   */
-  struct member_type {
-
-    /** \brief  Handle to the currently executing team shared scratch memory */
-    KOKKOS_INLINE_FUNCTION
-    typename execution_space::scratch_memory_space team_shmem() const ;
-
-    /** \brief  Rank of this team within the league of teams */
-    KOKKOS_INLINE_FUNCTION int league_rank() const ;
-
-    /** \brief  Number of teams in the league */
-    KOKKOS_INLINE_FUNCTION int league_size() const ;
-
-    /** \brief  Rank of this thread within this team */
-    KOKKOS_INLINE_FUNCTION int team_rank() const ;
-
-    /** \brief  Number of threads in this team */
-    KOKKOS_INLINE_FUNCTION int team_size() const ;
-
-    /** \brief  Barrier among the threads of this team */
-    KOKKOS_INLINE_FUNCTION void team_barrier();
-
-    /** \brief  Intra-team exclusive prefix sum with team_rank() ordering.
-     *
-     *  The highest rank thread can compute the reduction total as
-     *    reduction_total = dev.team_scan( value ) + value ;
-     */
-    template< typename Type >
-    KOKKOS_INLINE_FUNCTION Type team_scan( const Type & value );
-
-    /** \brief  Intra-team exclusive prefix sum with team_rank() ordering
-     *          with intra-team non-deterministic ordering accumulation.
-     *
-     *  The global inter-team accumulation value will, at the end of the
-     *  league's parallel execution, be the scan's total.
-     *  Parallel execution ordering of the league's teams is non-deterministic.
-     *  As such the base value for each team's scan operation is similarly
-     *  non-deterministic.
-     */
-    template< typename Type >
-    KOKKOS_INLINE_FUNCTION Type team_scan( const Type & value , Type * const global_accum );
-  };
-};
-
-} // namespace Kokkos
-
-#endif /* #define KOKKOS_EXECPOLICY_HPP */
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
diff --git a/lib/kokkos/core/src/Kokkos_HostSpace.hpp b/lib/kokkos/core/src/Kokkos_HostSpace.hpp
deleted file mode 100644
index 4f344cc455..0000000000
--- a/lib/kokkos/core/src/Kokkos_HostSpace.hpp
+++ /dev/null
@@ -1,158 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-// 
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-// 
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-// 
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov) 
-// 
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_HOSTSPACE_HPP
-#define KOKKOS_HOSTSPACE_HPP
-
-#include <iosfwd>
-#include <typeinfo>
-#include <string>
-
-#include <Kokkos_Macros.hpp>
-#include <Kokkos_MemoryTraits.hpp>
-#include <impl/Kokkos_Traits.hpp>
-#include <impl/Kokkos_MemoryTracking.hpp>
-
-/*--------------------------------------------------------------------------*/
-
-namespace Kokkos {
-
-/** \brief  Memory management on the host for devices */
-
-class HostSpace {
-public:
-
-  typedef Impl::MemorySpaceTag  kokkos_tag ;
-  typedef HostSpace             memory_space ;
-  typedef size_t                size_type ;
-
-  // Default execution space for this memory space
-#if defined( KOKKOS_HAVE_DEFAULT_DEVICE_TYPE_OPENMP )
-  typedef Kokkos::OpenMP   execution_space ;
-#elif defined( KOKKOS_HAVE_DEFAULT_DEVICE_TYPE_THREADS )
-  typedef Kokkos::Threads  execution_space ;
-#elif defined( KOKKOS_HAVE_OPENMP )
-  typedef Kokkos::OpenMP   execution_space ;
-#elif defined( KOKKOS_HAVE_PTHREAD )
-  typedef Kokkos::Threads  execution_space ;
-#else
-  typedef Kokkos::Serial   execution_space ;
-#endif
-
-  /** \brief  Allocate a contiguous block of memory on the Cuda device
-   *          with size = scalar_size * scalar_count.
-   *
-   *  The input label is associated with the block of memory.
-   *  The block of memory is tracked via reference counting where
-   *  allocation gives it a reference count of one.
-   *
-   *  Allocation may only occur on the master thread of the process.
-   */
-  static void * allocate( const std::string    & label ,
-                          const std::type_info & scalar_type ,
-                          const size_t           scalar_size ,
-                          const size_t           scalar_count );
-
-  /** \brief  Increment the reference count of the block of memory
-   *          in which the input pointer resides.
-   *
-   *          Reference counting only occurs on the master thread.
-   */
-  static void increment( const void * );
-
-  /** \brief  Decrement the reference count of the block of memory
-   *          in which the input pointer resides.  If the reference
-   *          count falls to zero the memory is deallocated.
-   *
-   *          Reference counting only occurs on the master thread.
-   */
-  static void decrement( const void * );
-
-  /*--------------------------------*/
-
-  /** \brief  Print all tracked memory to the output stream. */
-  static void print_memory_view( std::ostream & );
-
-  /** \brief  Retrieve label associated with the input pointer */
-  static std::string query_label( const void * );
-
-  /*--------------------------------*/
-  /* Functions unique to the HostSpace */
-
-  static int in_parallel();
-
-  static void register_in_parallel( int (*)() );
-};
-
-//----------------------------------------------------------------------------
-
-template< class ExecutionSpace , class DataSpace >
-struct VerifyExecutionSpaceCanAccessDataSpace ;
-
-template<>
-struct VerifyExecutionSpaceCanAccessDataSpace< HostSpace , HostSpace >
-{
-  inline static void verify(void) {}
-  inline static void verify(const void *) {}
-};
-
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-template< class , class > struct DeepCopy ;
-
-template<>
-struct DeepCopy<HostSpace,HostSpace> {
-  DeepCopy( void * dst , const void * src , size_t n );
-};
-
-} // namespace Impl
-} // namespace Kokkos
-
-#endif /* #define KOKKOS_HOSTSPACE_HPP */
-
diff --git a/lib/kokkos/core/src/Kokkos_Layout.hpp b/lib/kokkos/core/src/Kokkos_Layout.hpp
deleted file mode 100644
index 212d126189..0000000000
--- a/lib/kokkos/core/src/Kokkos_Layout.hpp
+++ /dev/null
@@ -1,180 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                             Kokkos
-//         Manycore Performance-Portable Multidimensional Arrays
-//
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-/// \file Kokkos_Layout.hpp
-/// \brief Declaration of various \c MemoryLayout options.
-
-#ifndef KOKKOS_LAYOUT_HPP
-#define KOKKOS_LAYOUT_HPP
-
-#include <stddef.h>
-#include <impl/Kokkos_Traits.hpp>
-#include <impl/Kokkos_Tags.hpp>
-
-namespace Kokkos {
-
-//----------------------------------------------------------------------------
-/// \struct LayoutLeft
-/// \brief Memory layout tag indicating left-to-right (Fortran scheme)
-///   striding of multi-indices.
-///
-/// This is an example of a \c MemoryLayout template parameter of
-/// View.  The memory layout describes how View maps from a
-/// multi-index (i0, i1, ..., ik) to a memory location.  
-///
-/// "Layout left" indicates a mapping where the leftmost index i0
-/// refers to contiguous access, and strides increase for dimensions
-/// going right from there (i1, i2, ...).  This layout imitates how
-/// Fortran stores multi-dimensional arrays.  For the special case of
-/// a two-dimensional array, "layout left" is also called "column
-/// major."
-struct LayoutLeft {
-  //! The tag (what type of kokkos_object is this).
-  typedef Impl::LayoutTag       kokkos_tag ;
-  typedef LayoutLeft array_layout ;
-};
-
-//----------------------------------------------------------------------------
-/// \struct LayoutRight
-/// \brief Memory layout tag indicating right-to-left (C or
-///   lexigraphical scheme) striding of multi-indices.
-///
-/// This is an example of a \c MemoryLayout template parameter of
-/// View.  The memory layout describes how View maps from a
-/// multi-index (i0, i1, ..., ik) to a memory location.  
-///
-/// "Right layout" indicates a mapping where the rightmost index ik
-/// refers to contiguous access, and strides increase for dimensions
-/// going left from there.  This layout imitates how C stores
-/// multi-dimensional arrays.  For the special case of a
-/// two-dimensional array, "layout right" is also called "row major."
-struct LayoutRight {
-  //! The tag (what type of kokkos_object is this).
-  typedef Impl::LayoutTag       kokkos_tag ;
-  typedef LayoutRight array_layout ;
-};
-
-//----------------------------------------------------------------------------
-/// \struct LayoutStride
-/// \brief  Memory layout tag indicated arbitrarily strided
-///         multi-index mapping into contiguous memory.
-struct LayoutStride {
-
-  //! The tag (what type of kokkos_object is this).
-  typedef Impl::LayoutTag       kokkos_tag ;
-
-  typedef LayoutStride array_layout ;
-
-  enum { MAX_RANK = 8 };
-
-  size_t dimension[ MAX_RANK ] ;
-  size_t stride[ MAX_RANK ] ; 
-
-  /** \brief  Compute strides from ordered dimensions.
-   *
-   *  Values of order uniquely form the set [0..rank)
-   *  and specify ordering of the dimensions.
-   *  Order = {0,1,2,...} is LayoutLeft
-   *  Order = {...,2,1,0} is LayoutRight
-   */
-  template< typename iTypeOrder , typename iTypeDimen >
-  KOKKOS_INLINE_FUNCTION static
-  LayoutStride order_dimensions( int const rank
-                               , iTypeOrder const * const order
-                               , iTypeDimen const * const dimen )
-    {
-      LayoutStride tmp ;
-      // Verify valid rank order:
-      int check_input = MAX_RANK < rank ? 0 : int( 1 << rank ) - 1 ;
-      for ( int r = 0 ; r < MAX_RANK ; ++r ) {
-        tmp.dimension[r] = 0 ;
-        tmp.stride[r]    = 0 ;
-        check_input &= ~int( 1 << order[r] );
-      }
-      if ( 0 == check_input ) {
-        size_t n = 1 ;
-        for ( int r = 0 ; r < rank ; ++r ) {
-          tmp.stride[ order[r] ] = n ;
-          n *= ( tmp.dimension[r] = dimen[r] );
-        }
-      }
-      return tmp ;
-    }
-};
-
-//----------------------------------------------------------------------------
-/// \struct LayoutTileLeft
-/// \brief Memory layout tag indicating left-to-right (Fortran scheme)
-///   striding of multi-indices by tiles.
-///
-/// This is an example of a \c MemoryLayout template parameter of
-/// View.  The memory layout describes how View maps from a
-/// multi-index (i0, i1, ..., ik) to a memory location.  
-///
-/// "Tiled layout" indicates a mapping to contiguously stored
-/// <tt>ArgN0</tt> by <tt>ArgN1</tt> tiles for the rightmost two
-/// dimensions.  Indices are LayoutLeft within each tile, and the
-/// tiles themselves are arranged using LayoutLeft.  Note that the
-/// dimensions <tt>ArgN0</tt> and <tt>ArgN1</tt> of the tiles must be
-/// compile-time constants.  This speeds up index calculations.  If
-/// both tile dimensions are powers of two, Kokkos can optimize
-/// further.
-template < unsigned ArgN0 , unsigned ArgN1 ,
-           bool IsPowerOfTwo = ( Impl::is_power_of_two<ArgN0>::value &&
-                                 Impl::is_power_of_two<ArgN1>::value )
-         >
-struct LayoutTileLeft {
-  //! The tag (what type of kokkos_object is this).
-  typedef Impl::LayoutTag       kokkos_tag ;
-
-  typedef LayoutTileLeft<ArgN0,ArgN1,IsPowerOfTwo> array_layout ;
-  enum { N0 = ArgN0 };
-  enum { N1 = ArgN1 };
-};
-
-} // namespace Kokkos
-
-#endif // #ifndef KOKKOS_LAYOUT_HPP
-
diff --git a/lib/kokkos/core/src/Kokkos_Macros.hpp b/lib/kokkos/core/src/Kokkos_Macros.hpp
deleted file mode 100644
index e4fa1c0cfd..0000000000
--- a/lib/kokkos/core/src/Kokkos_Macros.hpp
+++ /dev/null
@@ -1,231 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                             Kokkos
-//         Manycore Performance-Portable Multidimensional Arrays
-//
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_MACROS_HPP
-#define KOKKOS_MACROS_HPP
-
-//----------------------------------------------------------------------------
-/** Pick up configure/build options via #define macros:
- *
- *  KOKKOS_HAVE_CUDA                Kokkos::Cuda execution and memory spaces
- *  KOKKOS_HAVE_PTHREAD             Kokkos::Threads execution space
- *  KOKKOS_HAVE_QTHREAD             Kokkos::Qthread execution space
- *  KOKKOS_HAVE_OPENMP              Kokkos::OpenMP  execution space
- *  KOKKOS_HAVE_HWLOC               HWLOC library is available
- *  KOKKOS_HAVE_EXPRESSION_CHECK    insert array bounds checks, is expensive!
- *  KOKKOS_HAVE_CXX11               enable C++11 features
- *
- *  KOKKOS_HAVE_MPI                 negotiate MPI/execution space interactions
- *
- *  KOKKOS_USE_CUDA_UVM             Use CUDA UVM for Cuda memory space
- */
-
-#ifndef KOKKOS_DONT_INCLUDE_CORE_CONFIG_H
-#include <KokkosCore_config.h>
-#endif
-
-//----------------------------------------------------------------------------
-/** Pick up compiler specific #define macros:
- *
- *  Macros for known compilers evaluate to an integral version value
- *
- *  KOKKOS_COMPILER_NVCC
- *  KOKKOS_COMPILER_GNU
- *  KOKKOS_COMPILER_INTEL
- *  KOKKOS_COMPILER_IBM
- *  KOKKOS_COMPILER_CRAYC
- *  KOKKOS_COMPILER_APPLECC
- *  KOKKOS_COMPILER_CLANG
- *  KOKKOS_COMPILER_PGI
- *
- *  Macros for which compiler extension to use for atomics on intrinsice types
- *
- *  KOKKOS_ATOMICS_USE_CUDA
- *  KOKKOS_ATOMICS_USE_GNU
- *  KOKKOS_ATOMICS_USE_INTEL
- *  KOKKOS_ATOMICS_USE_OPENMP31
- *
- *  A suite of 'KOKKOS_HAVE_PRAGMA_...' are defined for internal use.
- *
- *  Macros for marking functions to run in an execution space:
- *
- *  KOKKOS_FUNCTION
- *  KOKKOS_INLINE_FUNCTION        request compiler to inline
- *  KOKKOS_FORCEINLINE_FUNCTION   force compiler to inline, use with care!
- */
-
-#include <impl/Kokkos_Compiler_Macros.hpp>
-
-/** Define function marking macros if compiler specific macros are undefined: */
-
-#if ! defined( KOKKOS_FORCEINLINE_FUNCTION )
-#define KOKKOS_FORCEINLINE_FUNCTION  inline
-#endif
-
-#if ! defined( KOKKOS_INLINE_FUNCTION )
-#define KOKKOS_INLINE_FUNCTION  inline
-#endif
-
-#if ! defined( KOKKOS_FUNCTION )
-#define KOKKOS_FUNCTION /**/
-#endif
-
-/** These should be part of the Atomics API */
-
-#if ! defined( KOKKOS_NONTEMPORAL_PREFETCH_LOAD )
-    #define KOKKOS_NONTEMPORAL_PREFETCH_LOAD(addr) ((void)0)
-    #define KOKKOS_NONTEMPORAL_PREFETCH_STORE(addr) ((void)0)
-#endif
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-// Non-macro forward declaration placement in this file to be reconsidered...
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-// Forward declarations for enabled execution and memory spaces.
-
-namespace Kokkos {
-
-class Serial ;    ///< Execution space for serial on CPU
-class HostSpace ; ///< Memory space for Serial, Threads, and OpenMP
-
-class Threads ; ///< Pthreads execution space
-
-#if defined( KOKKOS_HAVE_CUDA )
-class CudaSpace ; ///< Cuda memory space
-class Cuda ;      ///< Cuda execution space
-#endif
-
-#if defined( KOKKOS_HAVE_OPENMP )
-class OpenMP ; ///< OpenMP execution space
-#endif
-
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-// Set the default execution space.
-
-/// Define Kokkos::DefaultExecutionSpace as per configuration option
-/// or chosen from the enabled execution spaces in the following order:
-/// Kokkos::Cuda, Kokkos::OpenMP, Kokkos::Threads, Kokkos::Serial
-
-namespace Kokkos {
-
-#if 1 < ( ( defined ( KOKKOS_HAVE_DEFAULT_DEVICE_TYPE_CUDA ) ? 1 : 0 ) + \
-          ( defined ( KOKKOS_HAVE_DEFAULT_DEVICE_TYPE_OPENMP ) ? 1 : 0 ) + \
-          ( defined ( KOKKOS_HAVE_DEFAULT_DEVICE_TYPE_THREADS ) ? 1 : 0 ) + \
-          ( defined ( KOKKOS_HAVE_DEFAULT_DEVICE_TYPE_SERIAL ) ? 1 : 0 ) )
-
-#error "More than one KOKKOS_HAVE_DEFAULT_DEVICE_TYPE_* specified" ;
-
-#endif
-
-#if   defined ( KOKKOS_HAVE_DEFAULT_DEVICE_TYPE_CUDA )
-  typedef Kokkos::Cuda DefaultExecutionSpace ;
-#elif defined ( KOKKOS_HAVE_DEFAULT_DEVICE_TYPE_OPENMP )
-  typedef OpenMP DefaultExecutionSpace ;
-#elif defined ( KOKKOS_HAVE_DEFAULT_DEVICE_TYPE_THREADS )
-  typedef Threads DefaultExecutionSpace ;
-#elif defined ( KOKKOS_HAVE_DEFAULT_DEVICE_TYPE_SERIAL )
-  typedef Serial DefaultExecutionSpace ;
-#elif  defined ( KOKKOS_HAVE_CUDA )
-  #define KOKKOS_HAVE_DEFAULT_DEVICE_TYPE_CUDA
-  typedef Kokkos::Cuda DefaultExecutionSpace ;
-#elif defined ( KOKKOS_HAVE_OPENMP )
-  #define KOKKOS_HAVE_DEFAULT_DEVICE_TYPE_OPENMP
-  typedef Kokkos::OpenMP DefaultExecutionSpace ;
-#elif defined ( KOKKOS_HAVE_PTHREAD )
-  #define KOKKOS_HAVE_DEFAULT_DEVICE_TYPE_THREADS
-  typedef Kokkos::Threads DefaultExecutionSpace ;
-#else
-  #define KOKKOS_HAVE_DEFAULT_DEVICE_TYPE_SERIAL
-  typedef Kokkos::Serial DefaultExecutionSpace ;
-#endif
-
-} /* namespace Kokkos */
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-#if defined( __CUDACC__ ) && defined( __CUDA_ARCH__ )
-typedef Kokkos::CudaSpace  ActiveExecutionMemorySpace ;
-#define KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA
-#else
-typedef Kokkos::HostSpace  ActiveExecutionMemorySpace ;
-#define KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
-#endif
-
-template< class ActiveSpace , class MemorySpace >
-struct VerifyExecutionCanAccessMemorySpace {};
-
-template< class Space >
-struct VerifyExecutionCanAccessMemorySpace< Space , Space >
-{
-  KOKKOS_INLINE_FUNCTION static void verify(void) {}
-  KOKKOS_INLINE_FUNCTION static void verify(const void *) {}
-};
-
-} // namespace Impl
-} // namespace Kokkos
-
-// Currently executing in the CUDA space
-
-#define KOKKOS_RESTRICT_EXECUTION_TO_DATA( DATA_SPACE , DATA_PTR ) \
-  Kokkos::Impl::VerifyExecutionCanAccessMemorySpace< \
-    Kokkos::Impl::ActiveExecutionMemorySpace , DATA_SPACE >::verify( DATA_PTR )
-
-#define KOKKOS_RESTRICT_EXECUTION_TO_( DATA_SPACE ) \
-  Kokkos::Impl::VerifyExecutionCanAccessMemorySpace< \
-    Kokkos::Impl::ActiveExecutionMemorySpace , DATA_SPACE >::verify()
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#endif /* #ifndef KOKKOS_MACROS_HPP */
-
diff --git a/lib/kokkos/core/src/Kokkos_MemoryTraits.hpp b/lib/kokkos/core/src/Kokkos_MemoryTraits.hpp
deleted file mode 100644
index 143feb450e..0000000000
--- a/lib/kokkos/core/src/Kokkos_MemoryTraits.hpp
+++ /dev/null
@@ -1,119 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                             Kokkos
-//         Manycore Performance-Portable Multidimensional Arrays
-//
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_MEMORYTRAITS_HPP
-#define KOKKOS_MEMORYTRAITS_HPP
-
-#include <impl/Kokkos_Traits.hpp>
-#include <impl/Kokkos_Tags.hpp>
-
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-
-/** \brief  Memory access traits for views, an extension point.
- *
- *  These traits should be orthogonal.  If there are dependencies then
- *  the MemoryTraits template must detect and enforce dependencies.
- *
- *  A zero value is the default for a View, indicating that none of
- *  these traits are present.
- */
-enum MemoryTraitsFlags
-  { Unmanaged  = 0x01
-  , RandomAccess = 0x02
-  , Atomic = 0x04
-  };
-
-template < unsigned T >
-struct MemoryTraits {
-  //! The tag (what type of kokkos_object is this).
-  typedef Impl::MemoryTraitsTag       kokkos_tag ;
-
-  enum { Unmanaged  = T & unsigned(Kokkos::Unmanaged) };
-  enum { RandomAccess = T & unsigned(Kokkos::RandomAccess) };
-  enum { Atomic = T & unsigned(Kokkos::Atomic) };
-
-  typedef MemoryTraits memory_traits ;
-};
-
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-
-typedef Kokkos::MemoryTraits<0> MemoryManaged ;
-typedef Kokkos::MemoryTraits< Kokkos::Unmanaged > MemoryUnmanaged ;
-typedef Kokkos::MemoryTraits< Kokkos::Unmanaged | Kokkos::RandomAccess > MemoryRandomAccess ;
-
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-/** \brief Memory alignment settings
- *
- *  Sets global value for memory alignment.  Must be a power of two!
- *  Enable compatibility of views from different devices with static stride.
- *  Use compiler flag to enable overwrites.
- */
-enum { MEMORY_ALIGNMENT =
-#if defined( KOKKOS_MEMORY_ALIGNMENT )
-    ( 1 << Kokkos::Impl::power_of_two< KOKKOS_MEMORY_ALIGNMENT >::value )
-#else
-    ( 1 << Kokkos::Impl::power_of_two< 128 >::value )
-#endif
-  , MEMORY_ALIGNMENT_THRESHOLD = 4 
-  };
-
-
-} //namespace Impl
-} // namespace Kokkos
-
-#endif /* #ifndef KOKKOS_MEMORYTRAITS_HPP */
-
diff --git a/lib/kokkos/core/src/Kokkos_OpenMP.hpp b/lib/kokkos/core/src/Kokkos_OpenMP.hpp
deleted file mode 100644
index c422b6968e..0000000000
--- a/lib/kokkos/core/src/Kokkos_OpenMP.hpp
+++ /dev/null
@@ -1,178 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                             Kokkos
-//         Manycore Performance-Portable Multidimensional Arrays
-//
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_OPENMP_HPP
-#define KOKKOS_OPENMP_HPP
-
-#include <Kokkos_Macros.hpp>
-
-#if defined( KOKKOS_HAVE_OPENMP ) && defined( _OPENMP )
-
-#include <omp.h>
-
-#include <cstddef>
-#include <iosfwd>
-#include <Kokkos_HostSpace.hpp>
-#include <Kokkos_ScratchSpace.hpp>
-#include <Kokkos_Parallel.hpp>
-#include <Kokkos_Layout.hpp>
-#include <impl/Kokkos_Tags.hpp>
-
-/*--------------------------------------------------------------------------*/
-
-namespace Kokkos {
-
-/// \class OpenMP
-/// \brief Kokkos device for multicore processors in the host memory space.
-class OpenMP {
-public:
-  //------------------------------------
-  //! \name Type declarations that all Kokkos devices must provide.
-  //@{
-
-  //! The tag (what type of kokkos_object is this).
-  typedef Impl::ExecutionSpaceTag  kokkos_tag ;
-  typedef OpenMP                device_type ;
-  typedef OpenMP                execution_space ;
-  typedef HostSpace::size_type  size_type ;
-  typedef HostSpace             memory_space ;
-  typedef LayoutRight           array_layout ;
-  typedef OpenMP                host_mirror_device_type ;
-
-  typedef ScratchMemorySpace< OpenMP > scratch_memory_space ;
-
-  //@}
-  //------------------------------------
-  //! \name Functions that all Kokkos devices must implement.
-  //@{
-
-  inline static bool in_parallel() { return omp_in_parallel(); }
-
-  /** \brief  Set the device in a "sleep" state. A noop for OpenMP.  */
-  static bool sleep();
-
-  /** \brief Wake the device from the 'sleep' state. A noop for OpenMP. */
-  static bool wake();
-
-  /** \brief Wait until all dispatched functors complete. A noop for OpenMP. */
-  static void fence() {}
-
-  /// \brief Print configuration information to the given output stream.
-  static void print_configuration( std::ostream & , const bool detail = false );
-
-  /// \brief Free any resources being consumed by the device.
-  static void finalize();
-
-  /** \brief  Initialize the device.
-   *
-   *  1) If the hardware locality library is enabled and OpenMP has not
-   *     already bound threads then bind OpenMP threads to maximize
-   *     core utilization and group for memory hierarchy locality.
-   *
-   *  2) Allocate a HostThread for each OpenMP thread to hold its
-   *     topology and fan in/out data.
-   */
-  static void initialize( unsigned thread_count = 0 ,
-                          unsigned use_numa_count = 0 ,
-                          unsigned use_cores_per_numa = 0 );
-
-  static int is_initialized();
-  //@}
-  //------------------------------------
-  /** \brief  This execution space has a topological thread pool which can be queried.
-   *
-   *  All threads within a pool have a common memory space for which they are cache coherent.
-   *    depth = 0  gives the number of threads in the whole pool.
-   *    depth = 1  gives the number of threads in a NUMA region, typically sharing L3 cache.
-   *    depth = 2  gives the number of threads at the finest granularity, typically sharing L1 cache.
-   */
-  inline static int thread_pool_size( int depth = 0 );
-
-  /** \brief  The rank of the executing thread in this thread pool */
-  KOKKOS_INLINE_FUNCTION static int thread_pool_rank();
-
-  //------------------------------------
-
-  inline static unsigned max_hardware_threads() { return thread_pool_size(0); }
-  inline static unsigned team_max()             { return thread_pool_size(1); }
-  inline static unsigned team_recommended()     { return thread_pool_size(2); }
-
-  KOKKOS_INLINE_FUNCTION static
-  unsigned hardware_thread_id() { return thread_pool_rank(); }
-};
-
-} // namespace Kokkos
-
-/*--------------------------------------------------------------------------*/
-/*--------------------------------------------------------------------------*/
-
-namespace Kokkos {
-namespace Impl {
-
-template<>
-struct VerifyExecutionCanAccessMemorySpace
-  < Kokkos::OpenMP::memory_space
-  , Kokkos::OpenMP::scratch_memory_space
-  >
-{
-  inline static void verify( void ) { }
-  inline static void verify( const void * ) { }
-};
-
-} // namespace Impl
-} // namespace Kokkos
-
-/*--------------------------------------------------------------------------*/
-/*--------------------------------------------------------------------------*/
-
-#include <OpenMP/Kokkos_OpenMPexec.hpp>
-#include <OpenMP/Kokkos_OpenMP_Parallel.hpp>
-
-/*--------------------------------------------------------------------------*/
-
-#endif /* #if defined( KOKKOS_HAVE_OPENMP ) && defined( _OPENMP ) */
-#endif /* #ifndef KOKKOS_OPENMP_HPP */
-
-
diff --git a/lib/kokkos/core/src/Kokkos_Pair.hpp b/lib/kokkos/core/src/Kokkos_Pair.hpp
deleted file mode 100644
index c69273cb86..0000000000
--- a/lib/kokkos/core/src/Kokkos_Pair.hpp
+++ /dev/null
@@ -1,457 +0,0 @@
-/// \file Kokkos_Pair.hpp
-/// \brief Declaration and definition of Kokkos::pair.
-///
-/// This header file declares and defines Kokkos::pair and its related
-/// nonmember functions.
-
-#ifndef KOKKOS_PAIR_HPP
-#define KOKKOS_PAIR_HPP
-
-#include <Kokkos_Macros.hpp>
-#include <utility>
-
-namespace Kokkos {
-/// \struct pair
-/// \brief Replacement for std::pair that works on CUDA devices.
-///
-/// The instance methods of std::pair, including its constructors, are
-/// not marked as <tt>__device__</tt> functions.  Thus, they cannot be
-/// called on a CUDA device, such as an NVIDIA GPU.  This struct
-/// implements the same interface as std::pair, but can be used on a
-/// CUDA device as well as on the host.
-template <class T1, class T2>
-struct pair
-{
-  //! The first template parameter of this class.
-  typedef T1 first_type;
-  //! The second template parameter of this class.
-  typedef T2 second_type;
-
-  //! The first element of the pair.
-  first_type  first;
-  //! The second element of the pair.
-  second_type second;
-
-  /// \brief Default constructor.
-  ///
-  /// This calls the default constructors of T1 and T2.  It won't
-  /// compile if those default constructors are not defined and
-  /// public.
-  KOKKOS_FORCEINLINE_FUNCTION
-  pair()
-    : first(), second()
-  {}
-
-  /// \brief Constructor that takes both elements of the pair.
-  ///
-  /// This calls the copy constructors of T1 and T2.  It won't compile
-  /// if those copy constructors are not defined and public.
-  KOKKOS_FORCEINLINE_FUNCTION
-  pair(first_type const& f, second_type const& s)
-    : first(f), second(s)
-  {}
-
-  /// \brief Copy constructor.
-  ///
-  /// This calls the copy constructors of T1 and T2.  It won't compile
-  /// if those copy constructors are not defined and public.
-  template <class U, class V>
-  KOKKOS_FORCEINLINE_FUNCTION
-  pair( const pair<U,V> &p)
-    : first(p.first), second(p.second)
-  {}
-
-  /// \brief Assignment operator.
-  ///
-  /// This calls the assignment operators of T1 and T2.  It won't
-  /// compile if the assignment operators are not defined and public.
-  template <class U, class V>
-  KOKKOS_FORCEINLINE_FUNCTION
-  pair<T1, T2> & operator=(const pair<U,V> &p)
-  {
-    first = p.first;
-    second = p.second;
-    return *this;
-  }
-
-  // from std::pair<U,V>
-  template <class U, class V>
-  pair( const std::pair<U,V> &p)
-    : first(p.first), second(p.second)
-  {}
-
-  /// \brief Return the std::pair version of this object.
-  ///
-  /// This is <i>not</i> a device function; you may not call it on a
-  /// CUDA device.  It is meant to be called on the host, if the user
-  /// wants an std::pair instead of a Kokkos::pair.
-  ///
-  /// \note This is not a conversion operator, since defining a
-  ///   conversion operator made the relational operators have
-  ///   ambiguous definitions.
-  std::pair<T1,T2> to_std_pair() const
-  { return std::make_pair(first,second); }
-};
-
-template <class T1, class T2>
-struct pair<T1&, T2&>
-{
-  //! The first template parameter of this class.
-  typedef T1& first_type;
-  //! The second template parameter of this class.
-  typedef T2& second_type;
-
-  //! The first element of the pair.
-  first_type  first;
-  //! The second element of the pair.
-  second_type second;
-
-  /// \brief Constructor that takes both elements of the pair.
-  ///
-  /// This calls the copy constructors of T1 and T2.  It won't compile
-  /// if those copy constructors are not defined and public.
-  KOKKOS_FORCEINLINE_FUNCTION
-  pair(first_type f, second_type s)
-    : first(f), second(s)
-  {}
-
-  /// \brief Copy constructor.
-  ///
-  /// This calls the copy constructors of T1 and T2.  It won't compile
-  /// if those copy constructors are not defined and public.
-  template <class U, class V>
-  KOKKOS_FORCEINLINE_FUNCTION
-  pair( const pair<U,V> &p)
-    : first(p.first), second(p.second)
-  {}
-
-  // from std::pair<U,V>
-  template <class U, class V>
-  pair( const std::pair<U,V> &p)
-    : first(p.first), second(p.second)
-  {}
-
-  /// \brief Assignment operator.
-  ///
-  /// This calls the assignment operators of T1 and T2.  It won't
-  /// compile if the assignment operators are not defined and public.
-  template <class U, class V>
-  KOKKOS_FORCEINLINE_FUNCTION
-  pair<first_type, second_type> & operator=(const pair<U,V> &p)
-  {
-    first = p.first;
-    second = p.second;
-    return *this;
-  }
-
-  /// \brief Return the std::pair version of this object.
-  ///
-  /// This is <i>not</i> a device function; you may not call it on a
-  /// CUDA device.  It is meant to be called on the host, if the user
-  /// wants an std::pair instead of a Kokkos::pair.
-  ///
-  /// \note This is not a conversion operator, since defining a
-  ///   conversion operator made the relational operators have
-  ///   ambiguous definitions.
-  std::pair<T1,T2> to_std_pair() const
-  { return std::make_pair(first,second); }
-};
-
-template <class T1, class T2>
-struct pair<T1, T2&>
-{
-  //! The first template parameter of this class.
-  typedef T1  first_type;
-  //! The second template parameter of this class.
-  typedef T2& second_type;
-
-  //! The first element of the pair.
-  first_type  first;
-  //! The second element of the pair.
-  second_type second;
-
-  /// \brief Constructor that takes both elements of the pair.
-  ///
-  /// This calls the copy constructors of T1 and T2.  It won't compile
-  /// if those copy constructors are not defined and public.
-  KOKKOS_FORCEINLINE_FUNCTION
-  pair(first_type const& f, second_type s)
-    : first(f), second(s)
-  {}
-
-  /// \brief Copy constructor.
-  ///
-  /// This calls the copy constructors of T1 and T2.  It won't compile
-  /// if those copy constructors are not defined and public.
-  template <class U, class V>
-  KOKKOS_FORCEINLINE_FUNCTION
-  pair( const pair<U,V> &p)
-    : first(p.first), second(p.second)
-  {}
-
-  // from std::pair<U,V>
-  template <class U, class V>
-  pair( const std::pair<U,V> &p)
-    : first(p.first), second(p.second)
-  {}
-
-  /// \brief Assignment operator.
-  ///
-  /// This calls the assignment operators of T1 and T2.  It won't
-  /// compile if the assignment operators are not defined and public.
-  template <class U, class V>
-  KOKKOS_FORCEINLINE_FUNCTION
-  pair<first_type, second_type> & operator=(const pair<U,V> &p)
-  {
-    first = p.first;
-    second = p.second;
-    return *this;
-  }
-
-  /// \brief Return the std::pair version of this object.
-  ///
-  /// This is <i>not</i> a device function; you may not call it on a
-  /// CUDA device.  It is meant to be called on the host, if the user
-  /// wants an std::pair instead of a Kokkos::pair.
-  ///
-  /// \note This is not a conversion operator, since defining a
-  ///   conversion operator made the relational operators have
-  ///   ambiguous definitions.
-  std::pair<T1,T2> to_std_pair() const
-  { return std::make_pair(first,second); }
-};
-
-template <class T1, class T2>
-struct pair<T1&, T2>
-{
-  //! The first template parameter of this class.
-  typedef T1&  first_type;
-  //! The second template parameter of this class.
-  typedef T2 second_type;
-
-  //! The first element of the pair.
-  first_type  first;
-  //! The second element of the pair.
-  second_type second;
-
-  /// \brief Constructor that takes both elements of the pair.
-  ///
-  /// This calls the copy constructors of T1 and T2.  It won't compile
-  /// if those copy constructors are not defined and public.
-  KOKKOS_FORCEINLINE_FUNCTION
-  pair(first_type f, second_type const& s)
-    : first(f), second(s)
-  {}
-
-  /// \brief Copy constructor.
-  ///
-  /// This calls the copy constructors of T1 and T2.  It won't compile
-  /// if those copy constructors are not defined and public.
-  template <class U, class V>
-  KOKKOS_FORCEINLINE_FUNCTION
-  pair( const pair<U,V> &p)
-    : first(p.first), second(p.second)
-  {}
-
-  // from std::pair<U,V>
-  template <class U, class V>
-  pair( const std::pair<U,V> &p)
-    : first(p.first), second(p.second)
-  {}
-
-  /// \brief Assignment operator.
-  ///
-  /// This calls the assignment operators of T1 and T2.  It won't
-  /// compile if the assignment operators are not defined and public.
-  template <class U, class V>
-  KOKKOS_FORCEINLINE_FUNCTION
-  pair<first_type, second_type> & operator=(const pair<U,V> &p)
-  {
-    first = p.first;
-    second = p.second;
-    return *this;
-  }
-
-  /// \brief Return the std::pair version of this object.
-  ///
-  /// This is <i>not</i> a device function; you may not call it on a
-  /// CUDA device.  It is meant to be called on the host, if the user
-  /// wants an std::pair instead of a Kokkos::pair.
-  ///
-  /// \note This is not a conversion operator, since defining a
-  ///   conversion operator made the relational operators have
-  ///   ambiguous definitions.
-  std::pair<T1,T2> to_std_pair() const
-  { return std::make_pair(first,second); }
-};
-
-//! Equality operator for Kokkos::pair.
-template <class T1, class T2>
-KOKKOS_FORCEINLINE_FUNCTION
-bool operator== (const pair<T1,T2>& lhs, const pair<T1,T2>& rhs)
-{ return lhs.first==rhs.first && lhs.second==rhs.second; }
-
-//! Inequality operator for Kokkos::pair.
-template <class T1, class T2>
-KOKKOS_FORCEINLINE_FUNCTION
-bool operator!= (const pair<T1,T2>& lhs, const pair<T1,T2>& rhs)
-{ return !(lhs==rhs); }
-
-//! Less-than operator for Kokkos::pair.
-template <class T1, class T2>
-KOKKOS_FORCEINLINE_FUNCTION
-bool operator<  (const pair<T1,T2>& lhs, const pair<T1,T2>& rhs)
-{ return lhs.first<rhs.first || (!(rhs.first<lhs.first) && lhs.second<rhs.second); }
-
-//! Less-than-or-equal-to operator for Kokkos::pair.
-template <class T1, class T2>
-KOKKOS_FORCEINLINE_FUNCTION
-bool operator<= (const pair<T1,T2>& lhs, const pair<T1,T2>& rhs)
-{ return !(rhs<lhs); }
-
-//! Greater-than operator for Kokkos::pair.
-template <class T1, class T2>
-KOKKOS_FORCEINLINE_FUNCTION
-bool operator>  (const pair<T1,T2>& lhs, const pair<T1,T2>& rhs)
-{ return rhs<lhs; }
-
-//! Greater-than-or-equal-to operator for Kokkos::pair.
-template <class T1, class T2>
-KOKKOS_FORCEINLINE_FUNCTION
-bool operator>= (const pair<T1,T2>& lhs, const pair<T1,T2>& rhs)
-{ return !(lhs<rhs); }
-
-/// \brief Return a new pair.
-///
-/// This is a "nonmember constructor" for Kokkos::pair.  It works just
-/// like std::make_pair.
-template <class T1,class T2>
-KOKKOS_FORCEINLINE_FUNCTION
-pair<T1,T2> make_pair (T1 x, T2 y)
-{ return ( pair<T1,T2>(x,y) ); }
-
-/// \brief Return a pair of references to the input arguments.
-///
-/// This compares to std::tie (new in C++11).  You can use it to
-/// assign to two variables at once, from the result of a function
-/// that returns a pair.  For example (<tt>__device__</tt> and
-/// <tt>__host__</tt> attributes omitted for brevity):
-/// \code
-/// // Declaration of the function to call.
-/// // First return value: operation count.
-/// // Second return value: whether all operations succeeded.
-/// Kokkos::pair<int, bool> someFunction ();
-///
-/// // Code that uses Kokkos::tie.
-/// int myFunction () {
-///   int count = 0;
-///   bool success = false;
-///
-///   // This assigns to both count and success.
-///   Kokkos::tie (count, success) = someFunction ();
-///
-///   if (! success) {
-///     // ... Some operation failed;
-///     //     take corrective action ...
-///   }
-///   return count;
-/// }
-/// \endcode
-///
-/// The line that uses tie() could have been written like this:
-/// \code
-///   Kokkos::pair<int, bool> result = someFunction ();
-///   count = result.first;
-///   success = result.second;
-/// \endcode
-///
-/// Using tie() saves two lines of code and avoids a copy of each
-/// element of the pair.  The latter could be significant if one or
-/// both elements of the pair are more substantial objects than \c int
-/// or \c bool.
-template <class T1,class T2>
-KOKKOS_FORCEINLINE_FUNCTION
-pair<T1 &,T2 &> tie (T1 & x, T2 & y)
-{ return ( pair<T1 &,T2 &>(x,y) ); }
-
-//
-// Specialization of Kokkos::pair for a \c void second argument.  This
-// is not actually a "pair"; it only contains one element, the first.
-//
-template <class T1>
-struct pair<T1,void>
-{
-  typedef T1 first_type;
-  typedef void second_type;
-
-  first_type  first;
-  enum { second = 0 };
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  pair()
-    : first()
-  {}
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  pair(const first_type & f)
-    : first(f)
-  {}
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  pair(const first_type & f, int)
-    : first(f)
-  {}
-
-  template <class U>
-  KOKKOS_FORCEINLINE_FUNCTION
-  pair( const pair<U,void> &p)
-    : first(p.first)
-  {}
-
-  template <class U>
-  KOKKOS_FORCEINLINE_FUNCTION
-  pair<T1, void> & operator=(const pair<U,void> &p)
-  {
-    first = p.first;
-    return *this;
-  }
-};
-
-//
-// Specialization of relational operators for Kokkos::pair<T1,void>.
-//
-
-template <class T1>
-KOKKOS_FORCEINLINE_FUNCTION
-bool operator== (const pair<T1,void>& lhs, const pair<T1,void>& rhs)
-{ return lhs.first==rhs.first; }
-
-template <class T1>
-KOKKOS_FORCEINLINE_FUNCTION
-bool operator!= (const pair<T1,void>& lhs, const pair<T1,void>& rhs)
-{ return !(lhs==rhs); }
-
-template <class T1>
-KOKKOS_FORCEINLINE_FUNCTION
-bool operator<  (const pair<T1,void>& lhs, const pair<T1,void>& rhs)
-{ return lhs.first<rhs.first; }
-
-template <class T1>
-KOKKOS_FORCEINLINE_FUNCTION
-bool operator<= (const pair<T1,void>& lhs, const pair<T1,void>& rhs)
-{ return !(rhs<lhs); }
-
-template <class T1>
-KOKKOS_FORCEINLINE_FUNCTION
-bool operator>  (const pair<T1,void>& lhs, const pair<T1,void>& rhs)
-{ return rhs<lhs; }
-
-template <class T1>
-KOKKOS_FORCEINLINE_FUNCTION
-bool operator>= (const pair<T1,void>& lhs, const pair<T1,void>& rhs)
-{ return !(lhs<rhs); }
-
-} // namespace Kokkos
-
-
-#endif //KOKKOS_PAIR_HPP
diff --git a/lib/kokkos/core/src/Kokkos_Parallel.hpp b/lib/kokkos/core/src/Kokkos_Parallel.hpp
deleted file mode 100644
index 036f6fdf66..0000000000
--- a/lib/kokkos/core/src/Kokkos_Parallel.hpp
+++ /dev/null
@@ -1,842 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-/// \file Kokkos_Parallel.hpp
-/// \brief Declaration of parallel operators
-
-#ifndef KOKKOS_PARALLEL_HPP
-#define KOKKOS_PARALLEL_HPP
-
-#include <cstddef>
-#include <Kokkos_Macros.hpp>
-#include <Kokkos_View.hpp>
-#include <Kokkos_ExecPolicy.hpp>
-#include <impl/Kokkos_Traits.hpp>
-#include <impl/Kokkos_Tags.hpp>
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-//----------------------------------------------------------------------------
-/** \brief  Given a Functor and Execution Policy query an execution space.
- *
- *  if       the Policy has an execution space use that
- *  else if  the Functor has a device_type use that
- *  else     use the default
- */
-template< class Functor
-        , class Policy
-        , class EnableFunctor = void
-        , class EnablePolicy  = void
-        >
-struct FunctorPolicyExecutionSpace {
-  typedef Kokkos::DefaultExecutionSpace execution_space ;
-};
-
-template< class Functor , class Policy >
-struct FunctorPolicyExecutionSpace
-  < Functor , Policy
-  , typename enable_if_type< typename Functor::device_type     >::type
-  , typename enable_if_type< typename Policy ::execution_space >::type
-  >
-{
-  typedef typename Policy ::execution_space execution_space ;
-};
-
-template< class Functor , class Policy , class EnableFunctor >
-struct FunctorPolicyExecutionSpace
-  < Functor , Policy
-  , EnableFunctor
-  , typename enable_if_type< typename Policy::execution_space >::type
-  >
-{
-  typedef typename Policy ::execution_space execution_space ;
-};
-
-template< class Functor , class Policy , class EnablePolicy >
-struct FunctorPolicyExecutionSpace
-  < Functor , Policy
-  , typename enable_if_type< typename Functor::device_type >::type
-  , EnablePolicy
-  >
-{
-  typedef typename Functor::device_type execution_space ;
-};
-
-//----------------------------------------------------------------------------
-
-template< class FunctorType , class Enable = void >
-struct ReduceAdapterValueType ;
-
-template< class FunctorType >
-struct ReduceAdapterValueType< FunctorType , typename enable_if_type< typename FunctorType::value_type >::type >
-{
-  typedef typename FunctorType::value_type type ;
-};
-
-/// \class ReduceAdapter
-/// \brief Implementation detail of parallel_reduce.
-///
-/// This is an implementation detail of parallel_reduce.  Users should
-/// skip this and go directly to the nonmember function parallel_reduce.
-template< class FunctorType ,
-          class ValueType = typename ReduceAdapterValueType< FunctorType >::type >
-struct ReduceAdapter ;
-
-//----------------------------------------------------------------------------
-/// \class ParallelFor
-/// \brief Implementation of the ParallelFor operator that has a
-///   partial specialization for the device.
-///
-/// This is an implementation detail of parallel_for.  Users should
-/// skip this and go directly to the nonmember function parallel_for.
-template< class FunctorType 
-        , class ExecPolicy 
-        , class ExecSpace = typename FunctorPolicyExecutionSpace< FunctorType , ExecPolicy >::execution_space
-        >
-class ParallelFor ;
-
-/// \class ParallelReduce
-/// \brief Implementation detail of parallel_reduce.
-///
-/// This is an implementation detail of parallel_reduce.  Users should
-/// skip this and go directly to the nonmember function parallel_reduce.
-template< class FunctorType 
-        , class ExecPolicy 
-        , class ExecSpace = typename FunctorPolicyExecutionSpace< FunctorType , ExecPolicy >::execution_space
-        >
-class ParallelReduce ;
-
-/// \class ParallelScan
-/// \brief Implementation detail of parallel_scan.
-///
-/// This is an implementation detail of parallel_scan.  Users should
-/// skip this and go directly to the documentation of the nonmember
-/// template function Kokkos::parallel_scan.
-template< class FunctorType 
-        , class ExecPolicy 
-        , class ExecSpace = typename FunctorPolicyExecutionSpace< FunctorType , ExecPolicy >::execution_space
-        >
-class ParallelScan ;
-
-} // namespace Impl
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-
-/** \brief Execute \c functor in parallel according to the execution \c policy.
- *
- * A "functor" is a class containing the function to execute in parallel,
- * data needed for that execution, and an optional \c device_type
- * typedef.  Here is an example functor for parallel_for:
- *
- * \code
- *  class FunctorType {
- *  public:
- *    typedef  ...  device_type ;
- *    void operator() ( WorkType iwork ) const ;
- *  };
- * \endcode
- *
- * In the above example, \c WorkType is any integer type for which a
- * valid conversion from \c size_t to \c IntType exists.  Its
- * <tt>operator()</tt> method defines the operation to parallelize,
- * over the range of integer indices <tt>iwork=[0,work_count-1]</tt>.
- * This compares to a single iteration \c iwork of a \c for loop.
- * If \c device_type is not defined DefaultExecutionSpace will be used.
- */
-template< class ExecPolicy , class FunctorType >
-inline
-void parallel_for( const ExecPolicy  & policy
-                 , const FunctorType & functor
-                 , typename Impl::enable_if< ! Impl::is_integral< ExecPolicy >::value >::type * = 0
-                 )
-{
-  (void) Impl::ParallelFor< FunctorType , ExecPolicy >( functor , policy );
-}
-
-template< class FunctorType >
-inline
-void parallel_for( const size_t        work_count ,
-                   const FunctorType & functor )
-{
-  typedef typename
-    Impl::FunctorPolicyExecutionSpace< FunctorType , void >::execution_space
-      execution_space ;
-  typedef RangePolicy< execution_space > policy ;
-  (void) Impl::ParallelFor< FunctorType , policy >( functor , policy(0,work_count) );
-}
-
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-
-/** \brief  Parallel reduction
- *
- * Example of a parallel_reduce functor for a POD (plain old data) value type:
- * \code
- *  class FunctorType { // For POD value type
- *  public:
- *    typedef    ...     device_type ;
- *    typedef <podType>  value_type ;
- *    void operator()( <intType> iwork , <podType> & update ) const ;
- *    void init( <podType> & update ) const ;
- *    void join( volatile       <podType> & update ,
- *               volatile const <podType> & input ) const ;
- *
- *    typedef true_type has_final ;
- *    void final( <podType> & update ) const ;
- *  };
- * \endcode
- *
- * Example of a parallel_reduce functor for an array of POD (plain old data) values:
- * \code
- *  class FunctorType { // For array of POD value
- *  public:
- *    typedef    ...     device_type ;
- *    typedef <podType>  value_type[] ;
- *    void operator()( <intType> , <podType> update[] ) const ;
- *    void init( <podType> update[] ) const ;
- *    void join( volatile       <podType> update[] ,
- *               volatile const <podType> input[] ) const ;
- *
- *    typedef true_type has_final ;
- *    void final( <podType> update[] ) const ;
- *  };
- * \endcode
- */
-template< class ExecPolicy , class FunctorType >
-inline
-void parallel_reduce( const ExecPolicy  & policy 
-                    , const FunctorType & functor
-                    , typename Impl::enable_if< ! Impl::is_integral< ExecPolicy >::value >::type * = 0
-                    )
-{
-  (void) Impl::ParallelReduce< FunctorType , ExecPolicy >( functor , policy );
-}
-
-// integral range policy
-template< class FunctorType >
-inline
-void parallel_reduce( const size_t        work_count
-                    , const FunctorType & functor
-                    )
-{
-  typedef typename
-    Impl::FunctorPolicyExecutionSpace< FunctorType , void >::execution_space
-      execution_space ;
-
-  typedef RangePolicy< execution_space > policy ;
-
-  typedef Kokkos::Impl::ReduceAdapter< FunctorType >  Reduce ;
-
-  typedef typename Kokkos::Impl::if_c< Reduce::StaticValueSize
-                                     , typename Reduce::scalar_type
-                                     , typename Reduce::pointer_type
-                                     >::type value_type ;
-
-  Kokkos::View< value_type
-              , typename execution_space::host_mirror_device_type
-              , Kokkos::MemoryUnmanaged
-              >
-    result_view ;
-
-  (void) Impl::ParallelReduce< FunctorType , policy >( functor , policy(0,work_count) , result_view );
-}
-
-// general policy and view ouput
-template< class ExecPolicy , class FunctorType , class ViewType >
-inline
-void parallel_reduce( const ExecPolicy  & policy 
-                    , const FunctorType & functor 
-                    , const ViewType    & result_view
-                    , typename Impl::enable_if<
-                      ( Impl::is_view<ViewType>::value && ! Impl::is_integral< ExecPolicy >::value
-                      )>::type * = 0 )
-{
-  (void) Impl::ParallelReduce< FunctorType, ExecPolicy >( functor , policy , result_view );
-}
-
-// general policy and pod or array of pod output
-template< class ExecPolicy , class FunctorType >
-inline
-void parallel_reduce( const ExecPolicy  & policy 
-                    , const FunctorType & functor 
-                    , typename Impl::enable_if<
-                      ( ! Impl::is_integral< ExecPolicy >::value )
-                      , typename Kokkos::Impl::ReduceAdapter< FunctorType >::reference_type
-                      >::type result_ref )
-{
-  typedef typename
-    Kokkos::Impl::FunctorPolicyExecutionSpace< FunctorType , ExecPolicy >::execution_space
-      execution_space ;
-
-  typedef Kokkos::Impl::ReduceAdapter< FunctorType >  Reduce ;
-
-  // Wrap the result output request in a view to inform the implementation
-  // of the type and memory space.
-
-  typedef typename Kokkos::Impl::if_c< Reduce::StaticValueSize
-                                     , typename Reduce::scalar_type
-                                     , typename Reduce::pointer_type
-                                     >::type value_type ;
-
-  Kokkos::View< value_type
-              , typename execution_space::host_mirror_device_type
-              , Kokkos::MemoryUnmanaged
-              >
-    result_view( Reduce::pointer( result_ref )
-               , Reduce::value_count( functor )
-               );
-
-  (void) Impl::ParallelReduce< FunctorType, ExecPolicy >( functor , policy , result_view );
-}
-
-// integral range policy and view ouput
-template< class FunctorType , class ViewType >
-inline
-void parallel_reduce( const size_t        work_count
-                    , const FunctorType & functor 
-                    , const ViewType    & result_view
-                    , typename Impl::enable_if<( Impl::is_view<ViewType>::value )>::type * = 0 )
-{
-  typedef typename
-    Impl::FunctorPolicyExecutionSpace< FunctorType , void >::execution_space
-      execution_space ;
-
-  typedef RangePolicy< execution_space > ExecPolicy ;
-
-  (void) Impl::ParallelReduce< FunctorType, ExecPolicy >( functor , ExecPolicy(0,work_count) , result_view );
-}
-
-// integral range policy and pod or array of pod output
-template< class FunctorType >
-inline
-void parallel_reduce( const size_t        work_count ,
-                      const FunctorType & functor ,
-                      typename Kokkos::Impl::ReduceAdapter< FunctorType >::reference_type result )
-{
-  typedef typename
-    Kokkos::Impl::FunctorPolicyExecutionSpace< FunctorType , void >::execution_space
-      execution_space ;
-
-  typedef Kokkos::RangePolicy< execution_space > policy ;
-
-  typedef Kokkos::Impl::ReduceAdapter< FunctorType >  Reduce ;
-
-  // Wrap the result output request in a view to inform the implementation
-  // of the type and memory space.
-
-  typedef typename Kokkos::Impl::if_c< Reduce::StaticValueSize
-                                     , typename Reduce::scalar_type
-                                     , typename Reduce::pointer_type
-                                     >::type value_type ;
-
-  Kokkos::View< value_type
-              , typename execution_space::host_mirror_device_type
-              , Kokkos::MemoryUnmanaged
-              >
-    result_view( Reduce::pointer( result )
-               , Reduce::value_count( functor )
-               );
-  
-  (void) Impl::ParallelReduce< FunctorType , policy >( functor , policy(0,work_count) , result_view );
-}
-
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-
-/// \fn parallel_scan
-/// \tparam ExecutionPolicy The execution policy type.
-/// \tparam FunctorType     The scan functor type.
-///
-/// \param policy  [in] The execution policy.
-/// \param functor [in] The scan functor.
-///
-/// This function implements a parallel scan pattern.  The scan can
-/// be either inclusive or exclusive, depending on how you implement
-/// the scan functor.
-///
-/// A scan functor looks almost exactly like a reduce functor, except
-/// that its operator() takes a third \c bool argument, \c final_pass,
-/// which indicates whether this is the last pass of the scan
-/// operation.  We will show below how to use the \c final_pass
-/// argument to control whether the scan is inclusive or exclusive.
-///
-/// Here is the minimum required interface of a scan functor for a POD
-/// (plain old data) value type \c PodType.  That is, the result is a
-/// View of zero or more PodType.  It is also possible for the result
-/// to be an array of (same-sized) arrays of PodType, but we do not
-/// show the required interface for that here.
-/// \code
-/// template< class ExecPolicy , class FunctorType >
-/// class ScanFunctor {
-/// public:
-///   // The Kokkos device type
-///   typedef ... device_type;
-///   // Type of an entry of the array containing the result;
-///   // also the type of each of the entries combined using
-///   // operator() or join().
-///   typedef PodType value_type;
-///
-///   void operator () (const ExecPolicy::member_type & i, value_type& update, const bool final_pass) const;
-///   void init (value_type& update) const;
-///   void join (volatile value_type& update, volatile const value_type& input) const
-/// };
-/// \endcode
-///
-/// Here is an example of a functor which computes an inclusive plus-scan
-/// of an array of \c int, in place.  If given an array [1, 2, 3, 4], this
-/// scan will overwrite that array with [1, 3, 6, 10].
-///
-/// \code
-/// template<class DeviceType>
-/// class InclScanFunctor {
-/// public:
-///   typedef DeviceType device_type;
-///   typedef int value_type;
-///   typedef typename DeviceType::size_type size_type;
-///
-///   InclScanFunctor (Kokkos::View<value_type*, device_type> x) : x_ (x) {}
-///
-///   void operator () (const size_type i, value_type& update, const bool final_pass) const {
-///     update += x_(i);
-///     if (final_pass) {
-///       x_(i) = update;
-///     }
-///   }
-///   void init (value_type& update) const {
-///     update = 0;
-///   }
-///   void join (volatile value_type& update, volatile const value_type& input) const {
-///     update += input;
-///   }
-///
-/// private:
-///   Kokkos::View<value_type*, device_type> x_;
-/// };
-/// \endcode
-///
-/// Here is an example of a functor which computes an <i>exclusive</i>
-/// scan of an array of \c int, in place.  In operator(), note both
-/// that the final_pass test and the update have switched places, and
-/// the use of a temporary.  If given an array [1, 2, 3, 4], this scan
-/// will overwrite that array with [0, 1, 3, 6].
-///
-/// \code
-/// template<class DeviceType>
-/// class ExclScanFunctor {
-/// public:
-///   typedef DeviceType device_type;
-///   typedef int value_type;
-///   typedef typename DeviceType::size_type size_type;
-///
-///   ExclScanFunctor (Kokkos::View<value_type*, device_type> x) : x_ (x) {}
-///
-///   void operator () (const size_type i, value_type& update, const bool final_pass) const {
-///     const value_type x_i = x_(i);
-///     if (final_pass) {
-///       x_(i) = update;
-///     }
-///     update += x_i;
-///   }
-///   void init (value_type& update) const {
-///     update = 0;
-///   }
-///   void join (volatile value_type& update, volatile const value_type& input) const {
-///     update += input;
-///   }
-///
-/// private:
-///   Kokkos::View<value_type*, device_type> x_;
-/// };
-/// \endcode
-///
-/// Here is an example of a functor which builds on the above
-/// exclusive scan example, to compute an offsets array from a
-/// population count array, in place.  We assume that the pop count
-/// array has an extra entry at the end to store the final count.  If
-/// given an array [1, 2, 3, 4, 0], this scan will overwrite that
-/// array with [0, 1, 3, 6, 10].
-///
-/// \code
-/// template<class DeviceType>
-/// class OffsetScanFunctor {
-/// public:
-///   typedef DeviceType device_type;
-///   typedef int value_type;
-///   typedef typename DeviceType::size_type size_type;
-///
-///   // lastIndex_ is the last valid index (zero-based) of x.
-///   // If x has length zero, then lastIndex_ won't be used anyway.
-///   OffsetScanFunctor (Kokkos::View<value_type*, device_type> x) :
-///     x_ (x), last_index_ (x.dimension_0 () == 0 ? 0 : x.dimension_0 () - 1)
-///   {}
-///
-///   void operator () (const size_type i, int& update, const bool final_pass) const {
-///     const value_type x_i = x_(i);
-///     if (final_pass) {
-///       x_(i) = update;
-///     }
-///     update += x_i;
-///     // The last entry of x_ gets the final sum.
-///     if (final_pass && i == last_index_) {
-///       x_(i) = update;
-///     }
-///   }
-///   void init (value_type& update) const {
-///     update = 0;
-///   }
-///   void join (volatile value_type& update, volatile const value_type& input) const {
-///     update += input;
-///   }
-///
-/// private:
-///   Kokkos::View<value_type*, device_type> x_;
-///   const size_type last_index_;
-/// };
-/// \endcode
-///
-template< class ExecutionPolicy , class FunctorType >
-inline
-void parallel_scan( const ExecutionPolicy & policy 
-                  , const FunctorType     & functor 
-                  , typename Impl::enable_if< ! Impl::is_integral< ExecutionPolicy >::value >::type * = 0
-                  )
-{
-  Impl::ParallelScan< FunctorType , ExecutionPolicy > scan( functor , policy );
-}
-
-template< class FunctorType >
-inline
-void parallel_scan( const size_t        work_count ,
-                    const FunctorType & functor )
-{
-  typedef typename
-    Kokkos::Impl::FunctorPolicyExecutionSpace< FunctorType , void >::execution_space
-      execution_space ;
-
-  typedef Kokkos::RangePolicy< execution_space > policy ;
-
-  (void) Impl::ParallelScan< FunctorType , policy >( functor , policy(0,work_count) );
-}
-
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-template< class FunctorType , class Enable = void >
-struct FunctorHasInit : public false_type {};
-
-template< class FunctorType >
-struct FunctorHasInit< FunctorType , typename enable_if< 0 < sizeof( & FunctorType::init ) >::type >
-  : public true_type {};
-
-template< class FunctorType , class Enable = void >
-struct FunctorHasJoin : public false_type {};
-
-template< class FunctorType >
-struct FunctorHasJoin< FunctorType , typename enable_if< 0 < sizeof( & FunctorType::join ) >::type >
-  : public true_type {};
-
-template< class FunctorType , class Enable = void >
-struct FunctorHasFinal : public false_type {};
-
-template< class FunctorType >
-struct FunctorHasFinal< FunctorType , typename enable_if< 0 < sizeof( & FunctorType::final ) >::type >
-  : public true_type {};
-
-template< class FunctorType , class Enable = void >
-struct FunctorTeamShmemSize
-{
-  static inline size_t value( const FunctorType & , int ) { return 0 ; }
-};
-
-template< class FunctorType >
-struct FunctorTeamShmemSize< FunctorType , typename enable_if< sizeof( & FunctorType::team_shmem_size ) >::type >
-{
-  static inline size_t value( const FunctorType & f , int team_size ) { return f.team_shmem_size( team_size ) ; }
-};
-
-template< class FunctorType >
-struct FunctorTeamShmemSize< FunctorType , typename enable_if< sizeof( & FunctorType::shmem_size ) >::type >
-{
-  static inline size_t value( const FunctorType & f , int team_size ) { return f.shmem_size( team_size ) ; }
-};
-
-} // namespace Impl
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-#if defined( KOKKOS_HAVE_CXX11 )
-
-template< class FunctionPtr >
-struct ReduceAdapterFunctorOperatorArgType ;
-
-template< class Functor , class Arg0 , class Arg1 >
-struct ReduceAdapterFunctorOperatorArgType< void ( Functor::*)( Arg0 , Arg1 & ) const > {
-  typedef Arg1 type ;
-};
-
-// Functor does not have a 'typedef ... value_type' and C++11 is enabled.
-// Deduce the value type from the functor's argument list.
-template< class FunctorType , class Enable >
-struct ReduceAdapterValueType {
-private:
-  typedef decltype( & FunctorType::operator() ) function_pointer_type ;
-public:
-  typedef typename ReduceAdapterFunctorOperatorArgType< function_pointer_type >::type type ;
-};
-
-#endif
-
-template< class FunctorType , class ScalarType >
-struct ReduceAdapter
-{
-  enum { StaticValueSize = sizeof(ScalarType) };
-
-  typedef ScalarType & reference_type  ;
-  typedef ScalarType * pointer_type  ;
-  typedef ScalarType   scalar_type  ;
-
-  KOKKOS_INLINE_FUNCTION static
-  reference_type reference( void * p ) { return *((ScalarType*) p); }
-
-  KOKKOS_INLINE_FUNCTION static
-  reference_type reference( void * p , unsigned i ) { return ((ScalarType*) p)[i]; }
-
-  KOKKOS_INLINE_FUNCTION static
-  pointer_type pointer( reference_type p ) { return & p ; }
-
-  KOKKOS_INLINE_FUNCTION static
-  unsigned value_count( const FunctorType & ) { return 1 ; }
-
-  KOKKOS_INLINE_FUNCTION static
-  unsigned value_size( const FunctorType & ) { return sizeof(ScalarType); }
-
-  KOKKOS_INLINE_FUNCTION static
-  void copy( const FunctorType & , void * const dst , const void * const src )
-    { *((scalar_type*)dst) = *((const scalar_type*)src); }
-
-  template< class F >
-  KOKKOS_INLINE_FUNCTION static
-  void join( const F & f
-           , volatile void * update
-           , typename enable_if< is_same<F,FunctorType>::value &&
-                                 FunctorHasJoin<F>::value
-                               , volatile const void *
-                               >::type input )
-    { f.join( *((volatile ScalarType*)update) , *((volatile const ScalarType*)input) ); }
-
-  template< class F >
-  KOKKOS_INLINE_FUNCTION static
-  void join( const F & f
-           , volatile void * update
-           , typename enable_if< is_same<F,FunctorType>::value &&
-                                 ! FunctorHasJoin<F>::value
-                               , volatile const void *
-                               >::type input )
-    { *((volatile ScalarType*)update) += *((volatile const ScalarType*)input); }
-
-  template< class F >
-  KOKKOS_INLINE_FUNCTION static
-  reference_type
-  init( const F & f ,
-        typename enable_if< ( is_same<F,FunctorType>::value &&
-                              FunctorHasInit<F>::value )
-                          >::type * p )
-    { f.init( *((ScalarType *) p ) );  return *((ScalarType *) p ); }
-
-  template< class F >
-  KOKKOS_INLINE_FUNCTION static
-  reference_type
-  init( const F & ,
-        typename enable_if< ( is_same<F,FunctorType>::value &&
-                              ! FunctorHasInit<F>::value )
-                          >::type * p )
-    { return *( new(p) ScalarType() ); }
-
-  template< class F >
-  KOKKOS_INLINE_FUNCTION static
-  void final( const F & f ,
-              typename enable_if< ( is_same<F,FunctorType>::value &&
-                                    FunctorHasFinal<F>::value )
-                                >::type * p )
-    { f.final( *((ScalarType *) p ) ); }
-
-  template< class F >
-  KOKKOS_INLINE_FUNCTION static
-  void final( const F & ,
-              typename enable_if< ( is_same<F,FunctorType>::value &&
-                                    ! FunctorHasFinal<F>::value )
-                                >::type * )
-    {}
-};
-
-template< class FunctorType , class ScalarType >
-struct ReduceAdapter< FunctorType , ScalarType[] >
-{
-  enum { StaticValueSize = 0 };
-
-  typedef ScalarType * reference_type  ;
-  typedef ScalarType * pointer_type  ;
-  typedef ScalarType   scalar_type  ;
-
-  KOKKOS_INLINE_FUNCTION static
-  ScalarType * reference( void * p ) { return (ScalarType*) p ; }
-
-  KOKKOS_INLINE_FUNCTION static
-  reference_type reference( void * p , unsigned i ) { return ((ScalarType*) p)+i; }
-
-  KOKKOS_INLINE_FUNCTION static
-  pointer_type pointer( reference_type p ) { return p ; }
-
-  KOKKOS_INLINE_FUNCTION static
-  unsigned value_count( const FunctorType & f ) { return f.value_count ; }
-
-  KOKKOS_INLINE_FUNCTION static
-  unsigned value_size( const FunctorType & f ) { return f.value_count * sizeof(ScalarType); }
-
-  KOKKOS_INLINE_FUNCTION static
-  void copy( const FunctorType & f , void * const dst , const void * const src )
-    {
-      for ( int i = 0 ; i < int(f.value_count) ; ++i ) {
-        ((scalar_type*)dst)[i] = ((const scalar_type*)src)[i];
-      }
-    }
-
-  template< class F >
-  KOKKOS_INLINE_FUNCTION static
-  void join( const F & f
-           , volatile void * const update
-           , typename enable_if< is_same<F,FunctorType>::value &&
-                                 FunctorHasJoin<F>::value
-                               , volatile const void * const
-                               >::type input )
-    { f.join( ((volatile ScalarType*)update) , ((volatile const ScalarType*)input) ); }
-
-  template< class F >
-  KOKKOS_INLINE_FUNCTION static
-  void join( const F & f
-           , volatile void * const update
-           , typename enable_if< is_same<F,FunctorType>::value &&
-                                 ! FunctorHasJoin<F>::value
-                               , volatile const void * const
-                               >::type input )
-    {
-      for ( int i = 0 ; i < int(f.value_count) ; ++i ) {
-        ((volatile ScalarType*)update)[i] += ((volatile const ScalarType*)input)[i] ;
-      }
-    }
-
-
-  template< class F >
-  KOKKOS_INLINE_FUNCTION static
-  reference_type
-  init( const F & f ,
-        typename enable_if< ( is_same<F,FunctorType>::value &&
-                              FunctorHasInit<F>::value )
-                          >::type * p )
-    { f.init( ((ScalarType *) p ) ); return (ScalarType*) p ; }
-
-  template< class F >
-  KOKKOS_INLINE_FUNCTION static
-  reference_type
-  init( const F & f ,
-        typename enable_if< ( is_same<F,FunctorType>::value &&
-                              ! FunctorHasInit<F>::value )
-                          >::type * p )
-    {
-      for ( int i = 0 ; i < int(f.value_count) ; ++i ) {
-        new(((ScalarType*)p)+i) ScalarType();
-      }
-      return (ScalarType*)p ;
-    }
-
-  template< class F >
-  KOKKOS_INLINE_FUNCTION static
-  void final( const F & f ,
-              typename enable_if< ( is_same<F,FunctorType>::value &&
-                                    FunctorHasFinal<F>::value )
-                                >::type * p )
-    { f.final( ((ScalarType *) p ) ); }
-
-  template< class F >
-  KOKKOS_INLINE_FUNCTION static
-  void final( const F & ,
-              typename enable_if< ( is_same<F,FunctorType>::value &&
-                                    ! FunctorHasFinal<F>::value )
-                                >::type * )
-    {}
-};
-
-} // namespace Impl
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#endif /* KOKKOS_PARALLEL_HPP */
-
diff --git a/lib/kokkos/core/src/Kokkos_Qthread.hpp b/lib/kokkos/core/src/Kokkos_Qthread.hpp
deleted file mode 100644
index 0c74c57c04..0000000000
--- a/lib/kokkos/core/src/Kokkos_Qthread.hpp
+++ /dev/null
@@ -1,158 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_QTHREAD_HPP
-#define KOKKOS_QTHREAD_HPP
-
-#include <cstddef>
-#include <iosfwd>
-#include <Kokkos_Layout.hpp>
-#include <Kokkos_MemoryTraits.hpp>
-#include <Kokkos_HostSpace.hpp>
-#include <Kokkos_ExecPolicy.hpp>
-#include <impl/Kokkos_Tags.hpp>
-
-/*--------------------------------------------------------------------------*/
-
-namespace Kokkos {
-namespace Impl {
-class QthreadExec ;
-} // namespace Impl
-} // namespace Kokkos
-
-/*--------------------------------------------------------------------------*/
-
-namespace Kokkos {
-
-/** \brief  Execution space supported by Qthread */
-class Qthread {
-public:
-  //! \name Type declarations that all Kokkos devices must provide.
-  //@{
-  //! The tag (what type of kokkos_object is this).
-  typedef Impl::ExecutionSpaceTag  kokkos_tag ;
-
-  typedef Qthread                  device_type ;
-  typedef Qthread                  execution_space ;
-  typedef Kokkos::HostSpace        memory_space ;
-  typedef Qthread                  scratch_memory_space ;
-  typedef memory_space::size_type  size_type ;
-  typedef Kokkos::LayoutRight      array_layout ;
-  typedef Kokkos::Qthread          host_mirror_device_type ;
-
-  //@}
-  /*------------------------------------------------------------------------*/
-  /** \brief  Initialization will construct one or more instances */
-  static Qthread & instance( int = 0 );
-
-  /** \brief  Set the execution space to a "sleep" state.
-   *
-   * This function sets the "sleep" state in which it is not ready for work.
-   * This may consume less resources than in an "ready" state,
-   * but it may also take time to transition to the "ready" state.
-   *
-   * \return True if enters or is in the "sleep" state.
-   *         False if functions are currently executing.
-   */
-  bool sleep();
-
-  /** \brief  Wake from the sleep state.
-   * 
-   *  \return True if enters or is in the "ready" state.
-   *          False if functions are currently executing.
-   */
-  static bool wake();
-
-  /** \brief Wait until all dispatched functions to complete.
-   * 
-   *  The parallel_for or parallel_reduce dispatch of a functor may
-   *  return asynchronously, before the functor completes.  This
-   *  method does not return until all dispatched functors on this
-   *  device have completed.
-   */
-  static void fence();
-
-  /*------------------------------------------------------------------------*/
-
-  Qthread( Impl::QthreadExec & e ) : m_exec(e) {}
-
-  void * get_shmem( const int ) const ;
-
-  static int team_recommended();
-  static int team_max();
-
-  /*------------------------------------------------------------------------*/
-
-  static void initialize( int thread_count );
-  static void finalize();
-
-  /** \brief Print configuration information to the given output stream. */
-  static void print_configuration( std::ostream & , const bool detail = false );
-
-  int shepherd_size() const ;
-  int shepherd_worker_size() const ;
-
-private:
-
-  friend class Impl::QthreadExec ;
-
-  Impl::QthreadExec & m_exec ;
-
-};
-
-/*--------------------------------------------------------------------------*/
-
-} // namespace Kokkos
-
-/*--------------------------------------------------------------------------*/
-/*--------------------------------------------------------------------------*/
-
-#include <Kokkos_Parallel.hpp>
-#include <Qthread/Kokkos_QthreadExec.hpp>
-#include <Qthread/Kokkos_Qthread_Parallel.hpp>
-
-#endif /* #define KOKKOS_QTHREAD_HPP */
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
diff --git a/lib/kokkos/core/src/Kokkos_ScratchSpace.hpp b/lib/kokkos/core/src/Kokkos_ScratchSpace.hpp
deleted file mode 100644
index f29b415a54..0000000000
--- a/lib/kokkos/core/src/Kokkos_ScratchSpace.hpp
+++ /dev/null
@@ -1,114 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_SCRATCHSPACE_HPP
-#define KOKKOS_SCRATCHSPACE_HPP
-
-#include <stdio.h>
-#include <Kokkos_Macros.hpp>
-#include <impl/Kokkos_Tags.hpp>
-
-/*--------------------------------------------------------------------------*/
-
-namespace Kokkos {
-
-/** \brief  Scratch memory space associated with an execution space.
- *
- */
-template< class ExecSpace >
-class ScratchMemorySpace {
-public:
-
-  // Alignment of memory chunks returned by 'get'
-  // must be a power of two
-  enum { ALIGN = 8 };
-
-private:
-
-  mutable char * m_iter ;
-  char *         m_end ;
-
-  ScratchMemorySpace();
-  ScratchMemorySpace & operator = ( const ScratchMemorySpace & );
-
-  enum { MASK = ALIGN - 1 }; // Alignment used by View::shmem_size
-
-public:
-
-  typedef Impl::MemorySpaceTag              kokkos_tag ;
-  typedef ScratchMemorySpace                memory_space ;
-  typedef ExecSpace                         execution_space ;
-  typedef typename ExecSpace::array_layout  array_layout ;
-
-  template< typename IntType >
-  KOKKOS_INLINE_FUNCTION static
-  IntType align( const IntType & size )
-    { return ( size + MASK ) & ~MASK ; }
-
-  template< typename IntType >
-  KOKKOS_INLINE_FUNCTION
-  void * get_shmem( const IntType & size ) const
-    {
-      void * tmp = m_iter ;
-      if ( m_end < ( m_iter += align( size ) ) ) {
-        printf("ScratchMemorySpace<...>::get_shmem overflow %ld\n",long(m_end-m_iter));
-        tmp = 0 ;
-      }
-      return tmp ;
-    }
-
-  template< typename IntType >
-  KOKKOS_INLINE_FUNCTION
-  ScratchMemorySpace( void * ptr , const IntType & size )
-    : m_iter( (char *) ptr )
-    , m_end(  m_iter + size )
-    {}
-};
-
-} // namespace Kokkos
-
-#endif /* #ifndef KOKKOS_SCRATCHSPACE_HPP */
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
diff --git a/lib/kokkos/core/src/Kokkos_Serial.hpp b/lib/kokkos/core/src/Kokkos_Serial.hpp
deleted file mode 100644
index 6c8e18ee23..0000000000
--- a/lib/kokkos/core/src/Kokkos_Serial.hpp
+++ /dev/null
@@ -1,452 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-/// \file Kokkos_Serial.hpp
-/// \brief Declaration and definition of Kokkos::Serial device.
-
-#ifndef KOKKOS_SERIAL_HPP
-#define KOKKOS_SERIAL_HPP
-
-#include <cstddef>
-#include <iosfwd>
-#include <Kokkos_Parallel.hpp>
-#include <Kokkos_Layout.hpp>
-#include <Kokkos_HostSpace.hpp>
-#include <Kokkos_ScratchSpace.hpp>
-#include <Kokkos_MemoryTraits.hpp>
-#include <impl/Kokkos_Tags.hpp>
-
-/*--------------------------------------------------------------------------*/
-
-namespace Kokkos {
-
-/// \class Serial
-/// \brief Kokkos device for non-parallel execution
-///
-/// A "device" represents a parallel execution model.  It tells Kokkos
-/// how to parallelize the execution of kernels in a parallel_for or
-/// parallel_reduce.  For example, the Threads device uses Pthreads or
-/// C++11 threads on a CPU, the OpenMP device uses the OpenMP language
-/// extensions, and the Cuda device uses NVIDIA's CUDA programming
-/// model.  The Serial device executes "parallel" kernels
-/// sequentially.  This is useful if you really do not want to use
-/// threads, or if you want to explore different combinations of MPI
-/// and shared-memory parallel programming models.
-class Serial {
-public:
-  //! \name Type declarations that all Kokkos devices must provide.
-  //@{
-
-  //! The tag (what type of kokkos_object is this).
-  typedef Impl::ExecutionSpaceTag  kokkos_tag ;
-
-  //! The device type (same as this class).
-  typedef Serial                device_type ;
-  typedef Serial                execution_space ;
-  //! The size_type typedef best suited for this device.
-  typedef HostSpace::size_type  size_type ;
-  //! This device's preferred memory space.
-  typedef HostSpace             memory_space ;
-  //! This device's preferred array layout.
-  typedef LayoutRight           array_layout ;
-  /// \brief This device's host mirror type.
-  ///
-  /// Serial is a host device, so the host mirror type is the same as
-  /// the device type itself.
-  typedef Serial                host_mirror_device_type ;
-
-  /// \brief  Scratch memory space
-  typedef ScratchMemorySpace< Kokkos::Serial >  scratch_memory_space ;
-
-  //@}
-
-  /// \brief True if and only if this method is being called in a
-  ///   thread-parallel function.
-  ///
-  /// For the Serial device, this method <i>always</i> returns false,
-  /// because parallel_for or parallel_reduce with the Serial device
-  /// always execute sequentially.
-  inline static int in_parallel() { return false ; }
-
-  /** \brief  Set the device in a "sleep" state.
-   *
-   * This function sets the device in a "sleep" state in which it is
-   * not ready for work.  This may consume less resources than if the
-   * device were in an "awake" state, but it may also take time to
-   * bring the device from a sleep state to be ready for work.
-   *
-   * \return True if the device is in the "sleep" state, else false if
-   *   the device is actively working and could not enter the "sleep"
-   *   state.
-   */
-  static bool sleep();
-
-  /// \brief Wake the device from the 'sleep' state so it is ready for work.
-  ///
-  /// \return True if the device is in the "ready" state, else "false"
-  ///  if the device is actively working (which also means that it's
-  ///  awake).
-  static bool wake();
-
-  /// \brief Wait until all dispatched functors complete.
-  ///
-  /// The parallel_for or parallel_reduce dispatch of a functor may
-  /// return asynchronously, before the functor completes.  This
-  /// method does not return until all dispatched functors on this
-  /// device have completed.
-  static void fence() {}
-
-  static void initialize( unsigned threads_count = 1 ,
-                          unsigned use_numa_count = 0 ,
-                          unsigned use_cores_per_numa = 0 ,
-                          bool allow_asynchronous_threadpool = false) {
-    (void) threads_count;
-    (void) use_numa_count;
-    (void) use_cores_per_numa;
-    (void) allow_asynchronous_threadpool;
-  }
-
-  static int is_initialized() { return 1 ; }
-
-  //! Free any resources being consumed by the device.
-  static void finalize() {}
-
-  //! Print configuration information to the given output stream.
-  static void print_configuration( std::ostream & , const bool detail = false );
-
-  //--------------------------------------------------------------------------
-
-  inline static int thread_pool_size( int = 0 ) { return 1 ; }
-  KOKKOS_INLINE_FUNCTION static int thread_pool_rank() { return 0 ; }
-
-  //--------------------------------------------------------------------------
-
-  inline static unsigned hardware_thread_id() { return thread_pool_rank(); }
-  inline static unsigned max_hardware_threads() { return thread_pool_size(0); }
-
-  static inline int team_max()         { return thread_pool_size(1) ; }
-  static inline int team_recommended() { return thread_pool_size(2); }
-
-  //--------------------------------------------------------------------------
-
-  static void * scratch_memory_resize( unsigned reduce_size , unsigned shared_size );
-
-  //--------------------------------------------------------------------------
-};
-
-} // namespace Kokkos
-
-/*--------------------------------------------------------------------------*/
-/*--------------------------------------------------------------------------*/
-
-namespace Kokkos {
-namespace Impl {
-
-template<>
-struct VerifyExecutionCanAccessMemorySpace
-  < Kokkos::Serial::memory_space
-  , Kokkos::Serial::scratch_memory_space
-  >
-{
-  inline static void verify( void ) { }
-  inline static void verify( const void * ) { }
-};
-
-} // namespace Impl
-} // namespace Kokkos
-
-/*--------------------------------------------------------------------------*/
-/*--------------------------------------------------------------------------*/
-
-namespace Kokkos {
-namespace Impl {
-
-class SerialTeamMember {
-private:
-  typedef Kokkos::ScratchMemorySpace< Kokkos::Serial > scratch_memory_space ;
-  const scratch_memory_space  m_space ;
-  const int                   m_league_rank ;
-  const int                   m_league_size ;
-
-  SerialTeamMember & operator = ( const SerialTeamMember & );
-
-public:
-
-  KOKKOS_INLINE_FUNCTION
-  const scratch_memory_space & team_shmem() const { return m_space ; }
-
-  KOKKOS_INLINE_FUNCTION int league_rank() const { return m_league_rank ; }
-  KOKKOS_INLINE_FUNCTION int league_size() const { return m_league_size ; }
-  KOKKOS_INLINE_FUNCTION int team_rank() const { return 0 ; }
-  KOKKOS_INLINE_FUNCTION int team_size() const { return 1 ; }
-
-  KOKKOS_INLINE_FUNCTION void team_barrier() const {}
-
-  /** \brief  Intra-team exclusive prefix sum with team_rank() ordering
-   *          with intra-team non-deterministic ordering accumulation.
-   *
-   *  The global inter-team accumulation value will, at the end of the
-   *  league's parallel execution, be the scan's total.
-   *  Parallel execution ordering of the league's teams is non-deterministic.
-   *  As such the base value for each team's scan operation is similarly
-   *  non-deterministic.
-   */
-  template< typename Type >
-  KOKKOS_INLINE_FUNCTION Type team_scan( const Type & value , Type * const global_accum ) const
-    {
-      const Type tmp = global_accum ? *global_accum : Type(0) ;
-      if ( global_accum ) { *global_accum += value ; }
-      return tmp ;
-    }
-
-  /** \brief  Intra-team exclusive prefix sum with team_rank() ordering.
-   *
-   *  The highest rank thread can compute the reduction total as
-   *    reduction_total = dev.team_scan( value ) + value ;
-   */
-  template< typename Type >
-  KOKKOS_INLINE_FUNCTION Type team_scan( const Type & ) const
-    { return Type(0); }
-
-  //----------------------------------------
-  // Execution space specific:
-
-  SerialTeamMember( int arg_league_rank
-                  , int arg_league_size 
-                  , int arg_shared_size
-                  );
-};
-
-} // namespace Impl
-} // namespace Kokkos
-
-/*--------------------------------------------------------------------------*/
-/*--------------------------------------------------------------------------*/
-
-namespace Kokkos {
-
-template < class WorkArgTag >
-class TeamPolicy< Kokkos::Serial , WorkArgTag > {
-private:
-
-  const int m_league_size ;
-
-public:
-
-  typedef Impl::ExecutionPolicyTag   kokkos_tag ;      ///< Concept tag
-  typedef Kokkos::Serial             execution_space ; ///< Execution space
-
-  inline int team_size() const { return 1 ; }
-  inline int league_size() const { return m_league_size ; }
-
-  /** \brief  Specify league size, request team size */
-  TeamPolicy( execution_space & , int league_size_request , int /* team_size_request */ )
-    : m_league_size( league_size_request )
-    { }
-
-  TeamPolicy( int league_size_request , int /* team_size_request */ )
-    : m_league_size( league_size_request )
-    { }
-
-  template< class FunctorType >
-  inline static
-  int team_size_max( const FunctorType & ) { return 1 ; }
-
-  typedef Impl::SerialTeamMember  member_type ;
-};
-
-} /* namespace Kokkos */
-
-namespace Kokkos {
-namespace Impl {
-
-template< class FunctorType , typename IntType , unsigned P >
-class ParallelFor< FunctorType
-                 , Kokkos::RangePolicy< Kokkos::Serial , void , IntType , P >
-                 , Kokkos::Serial
-                 >
-{
-public:
-  typedef Kokkos::RangePolicy< Kokkos::Serial , void , IntType , P > Policy ;
-
-  ParallelFor( const FunctorType & functor
-             , const Policy      & policy )
-    {
-      const typename Policy::member_type e = policy.end();
-      for ( typename Policy::member_type i = policy.begin() ; i < e ; ++i ) {
-        functor( i );
-      }
-    }
-};
-
-template< class FunctorType , typename IntType , unsigned P >
-class ParallelReduce< FunctorType
-                    , Kokkos::RangePolicy< Kokkos::Serial , void , IntType , P >
-                    , Kokkos::Serial
-                    >
-{
-public:
-  typedef Kokkos::RangePolicy< Kokkos::Serial , void , IntType , P > Policy ;
-
-  typedef ReduceAdapter< FunctorType >  Reduce ;
-  typedef typename Reduce::pointer_type pointer_type ;
-
-  template< class ViewType >
-  ParallelReduce( const FunctorType  & functor
-                , const Policy       & policy
-                , const ViewType     & result
-                , const typename enable_if<
-                   ( is_view< ViewType >::value &&
-                     is_same< typename ViewType::memory_space , HostSpace >::value
-                   )>::type * = 0
-                )
-    {
-      pointer_type result_ptr = result.ptr_on_device();
-
-      if ( ! result_ptr ) {
-        result_ptr = (pointer_type)
-          Kokkos::Serial::scratch_memory_resize( Reduce::value_size( functor ) , 0 );
-      }
-
-      typename Reduce::reference_type update = Reduce::init( functor , result_ptr );
-      
-      const typename Policy::member_type e = policy.end();
-      for ( typename Policy::member_type i = policy.begin() ; i < e ; ++i ) {
-        functor( i , update );
-      }
-
-      Reduce::final( functor , result_ptr );
-    }
-};
-
-template< class FunctorType , typename IntType , unsigned P >
-class ParallelScan< FunctorType
-                  , Kokkos::RangePolicy< Kokkos::Serial , void , IntType , P >
-                  , Kokkos::Serial
-                  >
-{
-public:
-  typedef Kokkos::RangePolicy< Kokkos::Serial , void , IntType , P > Policy ;
-
-  typedef ReduceAdapter< FunctorType >  Reduce ;
-  typedef typename Reduce::pointer_type pointer_type ;
-
-  ParallelScan( const FunctorType  & functor
-               , const Policy      & policy
-               )
-    {
-      pointer_type result_ptr = (pointer_type)
-        Kokkos::Serial::scratch_memory_resize( Reduce::value_size( functor ) , 0 );
-
-      typename Reduce::reference_type update = Reduce::init( functor , result_ptr );
-      
-      const typename Policy::member_type e = policy.end();
-      for ( typename Policy::member_type i = policy.begin() ; i < e ; ++i ) {
-        functor( i , update , true );
-      }
-
-      Reduce::final( functor , result_ptr );
-    }
-};
-
-//----------------------------------------------------------------------------
-
-template< class FunctorType >
-class ParallelFor< FunctorType , Kokkos::TeamPolicy< Kokkos::Serial , void > , Kokkos::Serial >
-{
-public:
-  typedef Kokkos::TeamPolicy< Kokkos::Serial , void > Policy ;
-
-  ParallelFor( const FunctorType & functor
-             , const Policy      & policy )
-    {
-      const int shared_size = FunctorTeamShmemSize< FunctorType >::value( functor , policy.team_size() );
-
-      Kokkos::Serial::scratch_memory_resize( 0 , shared_size );
-
-      for ( int ileague = 0 ; ileague < policy.league_size() ; ++ileague ) {
-        functor( typename Policy::member_type(ileague,policy.league_size(),shared_size) );
-      }
-    }
-};
-
-template< class FunctorType >
-class ParallelReduce< FunctorType , Kokkos::TeamPolicy< Kokkos::Serial , void > , Kokkos::Serial > {
-public:
-
-  typedef Kokkos::TeamPolicy< Kokkos::Serial , void > Policy ;
-  typedef ReduceAdapter< FunctorType >  Reduce ;
-  typedef typename Reduce::pointer_type pointer_type ;
-
-  template< class ViewType >
-  ParallelReduce( const FunctorType  & functor
-                , const Policy       & policy
-                , const ViewType     & result
-                )
-    {
-      const int reduce_size = Reduce::value_size( functor );
-      const int shared_size = FunctorTeamShmemSize< FunctorType >::value( functor , policy.team_size() );
-      void * const scratch_reduce = Kokkos::Serial::scratch_memory_resize( reduce_size , shared_size );
-
-      const pointer_type result_ptr =
-        result.ptr_on_device() ? result.ptr_on_device() 
-                               : (pointer_type) scratch_reduce ;
-
-      typename Reduce::reference_type update = Reduce::init( functor , result_ptr );
-      
-      for ( int ileague = 0 ; ileague < policy.league_size() ; ++ileague ) {
-        functor( typename Policy::member_type(ileague,policy.league_size(),shared_size) , update );
-      }
-
-      Reduce::final( functor , result_ptr );
-    }
-};
-
-} // namespace Impl
-} // namespace Kokkos
-
-#endif /* #define KOKKOS_SERIAL_HPP */
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
diff --git a/lib/kokkos/core/src/Kokkos_TaskPolicy.hpp b/lib/kokkos/core/src/Kokkos_TaskPolicy.hpp
deleted file mode 100644
index c0b840a419..0000000000
--- a/lib/kokkos/core/src/Kokkos_TaskPolicy.hpp
+++ /dev/null
@@ -1,249 +0,0 @@
-
-/*
-//@HEADER
-// ************************************************************************
-// 
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-// 
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-// 
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov) 
-// 
-// ************************************************************************
-//@HEADER
-*/
-
-// Experimental unified task-data parallel manycore LDRD
-
-#ifndef KOKKOS_TASKPOLICY_HPP
-#define KOKKOS_TASKPOLICY_HPP
-
-#include <Kokkos_Macros.hpp>
-#include <impl/Kokkos_Traits.hpp>
-#include <impl/Kokkos_Tags.hpp>
-#include <impl/Kokkos_StaticAssert.hpp>
-
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-struct FutureValueTypeIsVoidError {};
-
-template< class ExecSpace >
-class TaskManager ;
-
-template < class Policy , class ResultType = void , class Functor = void >
-class TaskMember ;
-
-template< class ExecPolicy >
-struct TaskDepends { typedef typename ExecPolicy::execution_space  execution_space ; };
-
-template< class ExecPolicy >
-struct TaskForEach { typedef typename ExecPolicy::execution_space  execution_space ; };
-
-template< class ExecPolicy >
-struct TaskReduce { typedef typename ExecPolicy::execution_space  execution_space ; };
-
-template< class ExecPolicy >
-struct TaskScan { typedef typename ExecPolicy::execution_space  execution_space ; };
-
-} /* namespace Impl */
-} /* namespace Kokkos */
-
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-
-/**
- *
- *  Future< space >  // value_type == void
- *  Future< value >  // space == Default
- *  Future< value , space >
- *
- */
-template< class Arg1 = void , class Arg2 = void >
-class Future {
-private:
-
-  template< class > friend class Impl::TaskManager ;
-  template< class , class > friend class Future ;
-
-  // Argument #2, if not void, must be the space.
-  enum { Arg1_is_space  = Impl::is_execution_space< Arg1 >::value };
-  enum { Arg2_is_space  = Impl::is_execution_space< Arg2 >::value };
-  enum { Arg2_is_void   = Impl::is_same< Arg2 , void >::value };
-
-  struct ErrorNoExecutionSpace {};
-
-  enum { Opt1  =   Arg1_is_space && Arg2_is_void
-       , Opt2  = ! Arg1_is_space && Arg2_is_void
-       , Opt3  = ! Arg1_is_space && Arg2_is_space 
-       , OptOK = Impl::StaticAssert< Opt1 || Opt2 || Opt3 , ErrorNoExecutionSpace >::value
-       };
-
-  typedef typename
-    Impl::if_c< Opt2 || Opt3 , Arg1 , void >::type
-      ValueType ;
-
-  typedef typename
-    Impl::if_c< Opt1 , Arg1 , typename
-    Impl::if_c< Opt2 , Kokkos::DefaultExecutionSpace , typename
-    Impl::if_c< Opt3 , Arg2 , void
-    >::type >::type >::type
-      ExecutionSpace ;
-
-  typedef Impl::TaskManager< ExecutionSpace >              TaskManager ;
-  typedef Impl::TaskMember<  ExecutionSpace >              TaskRoot ;
-  typedef Impl::TaskMember<  ExecutionSpace , ValueType >  TaskValue ;
-
-  TaskRoot * m_task ;
-
-public:
-
-  typedef ValueType       value_type;
-  typedef ExecutionSpace  execution_space ;
-
-  //----------------------------------------
-
-  explicit
-  Future( TaskRoot * task )
-    : m_task(0)
-    { TaskManager::assign( & m_task , TaskValue::verify_type( task ) ); }
-
-  //----------------------------------------
-
-  KOKKOS_INLINE_FUNCTION
-  ~Future() { TaskManager::assign( & m_task , 0 ); }
-
-  //----------------------------------------
-
-  KOKKOS_INLINE_FUNCTION
-  Future() : m_task(0) {}
-
-  KOKKOS_INLINE_FUNCTION
-  Future( const Future & rhs )
-    : m_task(0)
-    { TaskManager::assign( & m_task , rhs.m_task ); }
-
-  KOKKOS_INLINE_FUNCTION
-  Future & operator = ( const Future & rhs )
-    { TaskManager::assign( & m_task , rhs.m_task ); return *this ; }
-
-  //----------------------------------------
-
-  template< class A1 , class A2 >
-  KOKKOS_INLINE_FUNCTION
-  Future( const Future<A1,A2> & rhs )
-    : m_task(0)
-    { TaskManager::assign( & m_task , TaskValue::verify_type( rhs.m_task ) ); }
-
-  template< class A1 , class A2 >
-  KOKKOS_INLINE_FUNCTION
-  Future & operator = ( const Future<A1,A2> & rhs )
-    { TaskManager::assign( & m_task , TaskValue::verify_type( rhs.m_task ) ); return *this ; }
-
-  //----------------------------------------
-
-  typedef typename TaskValue::get_result_type get_result_type ;
-
-  KOKKOS_INLINE_FUNCTION
-  typename TaskValue::get_result_type get() const
-    { return static_cast<TaskValue*>( m_task )->get(); }
-};
-
-} /* namespace Kokkos */
-
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-
-template< class Policy = Kokkos::DefaultExecutionSpace >
-class TaskPolicy {
-public:
-
-  typedef typename Policy::execution_space  execution_space ;
-
-  template< class A1 , class A2 >
-  void wait( const Future<A1,A2> & ) const ;
-
-  template< class FunctorType >
-  Future< typename FunctorType::value_type , execution_space >
-  spawn( const FunctorType & ) const ;
-
-  template< class FunctorType >
-  void respawn( FunctorType * ) const ;
-
-  template< class FunctorType >
-  Future< void , execution_space >
-  get_dependence( FunctorType * ) const ;
-
-  template< class ValueType >
-  TaskPolicy< void /* ... */ >
-  depends( const Future< ValueType , execution_space > * const , const int );
-
-  template< class ExecPolicy >
-  TaskPolicy< void /* ... */ > foreach( const ExecPolicy & );
-
-  template< class ExecPolicy >
-  TaskPolicy< void /* ... */ > reduce( const ExecPolicy & );
-
-  template< class ExecPolicy >
-  TaskPolicy< void /* ... */ > scan( const ExecPolicy & );
-};
-
-// spawn( M.depends(n,d).foreach(K) , functor );
-// M.depends(n,d).foreach(K).spawn( functor );
-
-template< class PolicyType , class FunctorType >
-Future< typename FunctorType::value_type
-      , typename PolicyType::execution_space >
-inline
-spawn( const TaskPolicy< PolicyType > & policy
-     , const FunctorType              & functor )
-{ return policy.spawn( functor ); }
-
-template< class PolicyType , class A1 , class A2 >
-void wait( const TaskPolicy< PolicyType > & policy 
-         , const Future<A1,A2>            & future
-         , typename Impl::enable_if<
-             Impl::is_same< typename PolicyType::execution_space
-                          , typename Future<A1,A2>::execution_space >::value
-          >::type * = 0 )
-{ policy.wait( future ); }
-
-} /* namespace Kokkos */
-
-//----------------------------------------------------------------------------
-
-#endif /* #define KOKKOS_TASKPOLICY_HPP */
-
diff --git a/lib/kokkos/core/src/Kokkos_Threads.hpp b/lib/kokkos/core/src/Kokkos_Threads.hpp
deleted file mode 100644
index 68b71c882f..0000000000
--- a/lib/kokkos/core/src/Kokkos_Threads.hpp
+++ /dev/null
@@ -1,222 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_THREADS_HPP
-#define KOKKOS_THREADS_HPP
-
-#include <Kokkos_Macros.hpp>
-
-#if defined( KOKKOS_HAVE_PTHREAD )
-
-#include <cstddef>
-#include <iosfwd>
-#include <Kokkos_HostSpace.hpp>
-#include <Kokkos_ScratchSpace.hpp>
-#include <Kokkos_Layout.hpp>
-#include <Kokkos_MemoryTraits.hpp>
-#include <impl/Kokkos_Tags.hpp>
-
-/*--------------------------------------------------------------------------*/
-
-namespace Kokkos {
-namespace Impl {
-class ThreadsExec ;
-} // namespace Impl
-} // namespace Kokkos
-
-/*--------------------------------------------------------------------------*/
-
-namespace Kokkos {
-
-/** \brief  Device for a pool of Pthreads or C11 threads on a CPU. */
-class Threads {
-public:
-  //! \name Type declarations that all Kokkos devices must provide.
-  //@{
-  //! The tag (what type of kokkos_object is this).
-  typedef Impl::ExecutionSpaceTag  kokkos_tag ;
-
-  typedef Threads                  device_type ;
-  typedef Threads                  execution_space ;
-  typedef Kokkos::HostSpace        memory_space ;
-  typedef memory_space::size_type  size_type ;
-  typedef Kokkos::LayoutRight      array_layout ;
-  typedef Kokkos::Threads          host_mirror_device_type ;
-
-  typedef ScratchMemorySpace< Threads >  scratch_memory_space ;
-  //@}
-  /*------------------------------------------------------------------------*/
-  //! \name Static functions that all Kokkos devices must implement.
-  //@{
-
-  /// \brief True if and only if this method is being called in a
-  ///   thread-parallel function.
-  static int in_parallel();
-
-  /** \brief  Set the device in a "sleep" state.
-   *
-   * This function sets the device in a "sleep" state in which it is
-   * not ready for work.  This may consume less resources than if the
-   * device were in an "awake" state, but it may also take time to
-   * bring the device from a sleep state to be ready for work.
-   *
-   * \return True if the device is in the "sleep" state, else false if
-   *   the device is actively working and could not enter the "sleep"
-   *   state.
-   */
-  static bool sleep();
-
-  /// \brief Wake the device from the 'sleep' state so it is ready for work.
-  ///
-  /// \return True if the device is in the "ready" state, else "false"
-  ///  if the device is actively working (which also means that it's
-  ///  awake).
-  static bool wake();
-
-  /// \brief Wait until all dispatched functors complete.
-  ///
-  /// The parallel_for or parallel_reduce dispatch of a functor may
-  /// return asynchronously, before the functor completes.  This
-  /// method does not return until all dispatched functors on this
-  /// device have completed.
-  static void fence();
-
-  /// \brief Free any resources being consumed by the device.
-  ///
-  /// For the Threads device, this terminates spawned worker threads.
-  static void finalize();
-
-  /// \brief Print configuration information to the given output stream.
-  static void print_configuration( std::ostream & , const bool detail = false );
-
-  //@}
-  /*------------------------------------------------------------------------*/
-  /*------------------------------------------------------------------------*/
-  //! \name Device-specific functions
-  //@{
-
-  /** \brief Initialize the device in the "ready to work" state.
-   *
-   *  The device is initialized in a "ready to work" or "awake" state.
-   *  This state reduces latency and thus improves performance when
-   *  dispatching work.  However, the "awake" state consumes resources
-   *  even when no work is being done.  You may call sleep() to put
-   *  the device in a "sleeping" state that does not consume as many
-   *  resources, but it will take time (latency) to awaken the device
-   *  again (via the wake()) method so that it is ready for work.
-   *
-   *  Teams of threads are distributed as evenly as possible across
-   *  the requested number of numa regions and cores per numa region.
-   *  A team will not be split across a numa region.
-   *
-   *  If the 'use_' arguments are not supplied the hwloc is queried
-   *  to use all available cores.
-   */
-  static void initialize( unsigned threads_count = 1 ,
-                          unsigned use_numa_count = 0 ,
-                          unsigned use_cores_per_numa = 0 ,
-                          bool allow_asynchronous_threadpool = false );
-
-  static int is_initialized();
-
-  static Threads & instance( int = 0 );
-
-  //----------------------------------------
-  /** \brief  Maximum size of a single thread team.
-   *
-   *  If a parallel_{for,reduce,scan} operation requests a team_size that
-   *  does not satisfy the condition: 0 == team_max() % team_size
-   *  then some threads will idle.
-   */
-
-   static int thread_pool_size( int depth = 0 );
-#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
-   static int thread_pool_rank();
-#else
-  KOKKOS_INLINE_FUNCTION static int thread_pool_rank() { return 0 ; }
-#endif
-
-  inline static unsigned team_recommended() { return thread_pool_size(2); }
-  inline static unsigned team_max()         { return thread_pool_size(1); }
-
-  inline static unsigned max_hardware_threads() { return thread_pool_size(0); }
-  KOKKOS_INLINE_FUNCTION static unsigned hardware_thread_id() { return thread_pool_rank(); }
-
-  //@}
-  //----------------------------------------
-};
-
-} // namespace Kokkos
-
-/*--------------------------------------------------------------------------*/
-
-namespace Kokkos {
-namespace Impl {
-
-template<>
-struct VerifyExecutionCanAccessMemorySpace
-  < Kokkos::Threads::memory_space
-  , Kokkos::Threads::scratch_memory_space
-  >
-{
-  inline static void verify( void ) { }
-  inline static void verify( const void * ) { }
-};
-
-} // namespace Impl
-} // namespace Kokkos
-
-/*--------------------------------------------------------------------------*/
-
-#include <Kokkos_ExecPolicy.hpp>
-#include <Kokkos_Parallel.hpp>
-#include <Threads/Kokkos_ThreadsExec.hpp>
-#include <Threads/Kokkos_Threads_Parallel.hpp>
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#endif /* #if defined( KOKKOS_HAVE_PTHREAD ) */
-#endif /* #define KOKKOS_THREADS_HPP */
-
-
diff --git a/lib/kokkos/core/src/Kokkos_Vectorization.hpp b/lib/kokkos/core/src/Kokkos_Vectorization.hpp
deleted file mode 100644
index 774adb3dcf..0000000000
--- a/lib/kokkos/core/src/Kokkos_Vectorization.hpp
+++ /dev/null
@@ -1,100 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-/// \file Kokkos_Vectorization.hpp
-/// \brief Declaration and definition of Kokkos::Vectorization interface.
-#ifndef KOKKOS_VECTORIZATION_HPP
-#define KOKKOS_VECTORIZATION_HPP
-
-#include <Kokkos_Macros.hpp>
-#include <Kokkos_ExecPolicy.hpp>
-
-namespace Kokkos {
-template<class Device, int N>
-struct Vectorization {
-  typedef Kokkos::TeamPolicy< Device >       team_policy ;
-  typedef typename team_policy::member_type  team_member ;
-
-  enum {increment = 1};
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  static int begin() { return 0;}
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  static int thread_rank(const team_member &dev) {
-    return dev.team_rank();
-  }
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  static int team_rank(const team_member &dev) {
-    return dev.team_rank()/increment;
-  }
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  static int team_size(const team_member &dev) {
-    return dev.team_size()/increment;
-  }
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  static int global_thread_rank(const team_member &dev) {
-    return (dev.league_rank()*dev.team_size()+dev.team_rank());
-  }
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  static bool is_lane_0(const team_member &dev) {
-    return true;
-  }
-
-  template<class Scalar>
-  KOKKOS_FORCEINLINE_FUNCTION
-  static Scalar reduce(const Scalar& val) {
-    return val;
-  }
-};
-}
-
-#if defined( KOKKOS_HAVE_CUDA )
-#include <Cuda/Kokkos_Cuda_Vectorization.hpp>
-#endif
-
-#endif
diff --git a/lib/kokkos/core/src/Kokkos_View.hpp b/lib/kokkos/core/src/Kokkos_View.hpp
deleted file mode 100644
index abb5f31e4c..0000000000
--- a/lib/kokkos/core/src/Kokkos_View.hpp
+++ /dev/null
@@ -1,1578 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_VIEW_HPP
-#define KOKKOS_VIEW_HPP
-
-#include <string>
-#include <Kokkos_Macros.hpp>
-#include <Kokkos_HostSpace.hpp>
-#include <Kokkos_MemoryTraits.hpp>
-
-#include <impl/Kokkos_StaticAssert.hpp>
-#include <impl/Kokkos_Traits.hpp>
-#include <impl/Kokkos_Shape.hpp>
-#include <impl/Kokkos_AnalyzeShape.hpp>
-#include <impl/Kokkos_ViewSupport.hpp>
-#include <impl/Kokkos_ViewOffset.hpp>
-#include <impl/Kokkos_Tags.hpp>
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-/** \brief  View specialization mapping of view traits to a specialization tag */
-template< class ValueType ,
-          class ArraySpecialize ,
-          class ArrayLayout ,
-          class MemorySpace ,
-          class MemoryTraits >
-struct ViewSpecialize ;
-
-template< class DstViewSpecialize ,
-          class SrcViewSpecialize = void ,
-          class Enable = void >
-struct ViewAssignment ;
-
-template< class DstMemorySpace , class SrcMemorySpace >
-struct DeepCopy ;
-
-} /* namespace Impl */
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-
-/** \class ViewTraits
- *  \brief Traits class for accessing attributes of a View.
- *
- * This is an implementation detail of View.  It is only of interest
- * to developers implementing a new specialization of View.
- *
- * Template argument permutations:
- *   - View< DataType , void         , void         , void >
- *   - View< DataType , Device       , void         , void >
- *   - View< DataType , Device       , MemoryTraits , void >
- *   - View< DataType , Device       , void         , MemoryTraits >
- *   - View< DataType , ArrayLayout  , void         , void >
- *   - View< DataType , ArrayLayout  , Device       , void >
- *   - View< DataType , ArrayLayout  , MemoryTraits , void   >
- *   - View< DataType , ArrayLayout  , Device       , MemoryTraits >
- *   - View< DataType , MemoryTraits , void         , void  >
- */
-
-template< class DataType ,
-          class Arg1 ,
-          class Arg2 ,
-          class Arg3 >
-class ViewTraits {
-private:
-
-  // Layout, Device, and MemoryTraits are optional
-  // but need to appear in that order. That means Layout
-  // can only be Arg1, Device can be Arg1 or Arg2, and
-  // MemoryTraits can be Arg1, Arg2 or Arg3
-
-  enum { Arg1IsLayout = Impl::is_layout<Arg1>::value };
-
-  enum { Arg1IsExecSpace = Impl::is_execution_space<Arg1>::value };
-  enum { Arg2IsExecSpace = Impl::is_execution_space<Arg2>::value };
-
-  enum { Arg1IsMemorySpace = Impl::is_memory_space<Arg1>::value };
-  enum { Arg2IsMemorySpace = Impl::is_memory_space<Arg2>::value };
-
-  enum { Arg1IsMemoryTraits = Impl::is_memorytraits<Arg1>::value };
-  enum { Arg2IsMemoryTraits = Impl::is_memorytraits<Arg2>::value };
-  enum { Arg3IsMemoryTraits = Impl::is_memorytraits<Arg3>::value };
-
-  // Arg1 or Arg2 may be either execution space or memory space
-
-  typedef typename Impl::if_c<( Arg1IsExecSpace || Arg1IsMemorySpace ), Arg1 ,
-          typename Impl::if_c<( Arg2IsExecSpace || Arg2IsMemorySpace ), Arg2 ,
-          Kokkos::DefaultExecutionSpace 
-          >::type >::type::execution_space  ExecutionSpace ;
-
-  typedef typename Impl::if_c<( Arg1IsExecSpace || Arg1IsMemorySpace ), Arg1 ,
-          typename Impl::if_c<( Arg2IsExecSpace || Arg2IsMemorySpace ), Arg2 ,
-          Kokkos::DefaultExecutionSpace 
-          >::type >::type::memory_space  MemorySpace ;
-
-  // Arg1 may be array layout
-  typedef typename Impl::if_c< Arg1IsLayout , Arg1 ,
-          typename ExecutionSpace::array_layout
-          >::type ArrayLayout ;
-
-  // Arg1, Arg2, or Arg3 may be memory traits
-  typedef typename Impl::if_c< Arg1IsMemoryTraits , Arg1 ,
-          typename Impl::if_c< Arg2IsMemoryTraits , Arg2 ,
-          typename Impl::if_c< Arg3IsMemoryTraits , Arg3 , MemoryManaged
-          >::type >::type >::type  MemoryTraits ;
-
-  typedef Impl::AnalyzeShape<DataType> analysis ;
-
-public:
-
-  //------------------------------------
-  // Data type traits:
-
-  typedef DataType                            data_type ;
-  typedef typename analysis::const_type       const_data_type ;
-  typedef typename analysis::non_const_type   non_const_data_type ;
-
-  //------------------------------------
-  // Array of intrinsic scalar type traits:
-
-  typedef typename analysis::array_type            array_type ;
-  typedef typename analysis::const_array_type      const_array_type ;
-  typedef typename analysis::non_const_array_type  non_const_array_type ;
-
-  //------------------------------------
-  // Value type traits:
-
-  typedef typename analysis::value_type            value_type ;
-  typedef typename analysis::const_value_type      const_value_type ;
-  typedef typename analysis::non_const_value_type  non_const_value_type ;
-
-  //------------------------------------
-  // Layout and shape traits:
-
-  typedef ArrayLayout                array_layout ;
-  typedef typename analysis::shape   shape_type ;
-
-  enum { rank         = shape_type::rank };
-  enum { rank_dynamic = shape_type::rank_dynamic };
-
-  //------------------------------------
-  // Execution space, memory space, and memory traits:
-
-  typedef ExecutionSpace  device_type ; // for backward compatibility
-
-  typedef ExecutionSpace  execution_space ;
-  typedef MemorySpace     memory_space ;
-  typedef MemoryTraits    memory_traits ;
-
-  typedef typename device_type::size_type  size_type ;
-
-  enum { is_hostspace      = Impl::is_same< memory_space , HostSpace >::value };
-  enum { is_managed        = memory_traits::Unmanaged == 0 };
-  enum { is_random_access  = memory_traits::RandomAccess == 1 };
-
-  //------------------------------------
-  // Specialization tag:
-
-  typedef typename
-    Impl::ViewSpecialize< value_type
-                        , typename analysis::specialize
-                        , array_layout
-                        , memory_space
-                        , memory_traits
-                        >::type specialize ;
-};
-
-} /* namespace Kokkos */
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-/** \brief  ViewDataHandle provides the type of the 'data handle' which the view
- *          uses to access data with the [] operator. It also provides
- *          an allocate function and a function to extract a raw ptr from the
- *          data handle. ViewDataHandle also defines an enum ReferenceAble which
- *          specifies whether references/pointers to elements can be taken and a
- *          'return_type' which is what the view operators will give back.
- *          Specialisation of this object allows three things depending
- *          on ViewTraits and compiler options:
- *          (i)   Use special allocator (e.g. huge pages/small pages and pinned memory)
- *          (ii)  Use special data handle type (e.g. add Cuda Texture Object)
- *          (iii) Use special access intrinsics (e.g. texture fetch and non-caching loads)
- */
-template<class ViewTraits , class Enable = void>
-class ViewDataHandle {
-public:
-  enum {ReferenceAble = 1};
-  typedef typename ViewTraits::value_type* type;
-  typedef typename ViewTraits::value_type& return_type;
-
-  static type allocate(std::string label, size_t count) {
-    return (type) ViewTraits::memory_space::allocate( label ,
-                typeid(typename ViewTraits::value_type) ,
-                sizeof(typename ViewTraits::value_type) ,
-                count );
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  static typename ViewTraits::value_type* get_raw_ptr(type ptr) {
-    return ptr;
-  }
-};
-
-}
-}
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-class ViewDefault {};
-
-/** \brief  Default view specialization has LayoutLeft, LayoutRight, or LayoutStride.
- */
-template< class ValueType , class MemorySpace , class MemoryTraits >
-struct ViewSpecialize< ValueType , void , LayoutLeft , MemorySpace , MemoryTraits >
-{ typedef ViewDefault type ; };
-
-template< class ValueType , class MemorySpace , class MemoryTraits >
-struct ViewSpecialize< ValueType , void , LayoutRight , MemorySpace , MemoryTraits >
-{ typedef ViewDefault type ; };
-
-template< class ValueType , class MemorySpace , class MemoryTraits >
-struct ViewSpecialize< ValueType , void , LayoutStride , MemorySpace , MemoryTraits >
-{ typedef ViewDefault type ; };
-
-} /* namespace Impl */
-} /* namespace Kokkos */
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-/** \brief Types for compile-time detection of View usage errors */
-namespace ViewError {
-
-struct allocation_constructor_requires_managed {};
-struct allocation_constructor_requires_nonconst {};
-struct user_pointer_constructor_requires_unmanaged {};
-struct device_shmem_constructor_requires_unmanaged {};
-
-struct scalar_operator_called_from_non_scalar_view {};
-
-} /* namespace ViewError */
-
-//----------------------------------------------------------------------------
-
-template< class Type >
-struct IsViewLabel : public Kokkos::Impl::false_type {};
-
-template<>
-struct IsViewLabel<std::string> : public Kokkos::Impl::true_type {};
-
-template< unsigned N >
-struct IsViewLabel<char[N]> : public Kokkos::Impl::true_type {};
-
-//----------------------------------------------------------------------------
-/** \brief  Enable view parentheses operator for
- *          match of layout and integral arguments.
- *          If correct rank define type from traits,
- *          otherwise define type as an error message.
- */
-template< class ReturnType , class Traits , class Layout , unsigned Rank ,
-          typename iType0 = int , typename iType1 = int ,
-          typename iType2 = int , typename iType3 = int ,
-          typename iType4 = int , typename iType5 = int ,
-          typename iType6 = int , typename iType7 = int ,
-          class Enable = void >
-struct ViewEnableArrayOper ;
-
-template< class ReturnType , class Traits , class Layout , unsigned Rank ,
-          typename iType0 , typename iType1 ,
-          typename iType2 , typename iType3 ,
-          typename iType4 , typename iType5 ,
-          typename iType6 , typename iType7 >
-struct ViewEnableArrayOper<
-   ReturnType , Traits , Layout , Rank ,
-   iType0 , iType1 , iType2 , iType3 ,
-   iType4 , iType5 , iType6 , iType7 ,
-   typename enable_if<
-     iType0(0) == 0 && iType1(0) == 0 && iType2(0) == 0 && iType3(0) == 0 &&
-     iType4(0) == 0 && iType5(0) == 0 && iType6(0) == 0 && iType7(0) == 0 &&
-     is_same< typename Traits::array_layout , Layout >::value &&
-     ( unsigned(Traits::rank) == Rank )
-   >::type >
-{
-  typedef ReturnType type ;
-};
-
-} /* namespace Impl */
-} /* namespace Kokkos */
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-
-struct AllocateWithoutInitializing {};
-struct ViewWithoutManaging {};
-
-namespace {
-const AllocateWithoutInitializing allocate_without_initializing = AllocateWithoutInitializing();
-const ViewWithoutManaging view_without_managing = ViewWithoutManaging();
-}
-
-/** \class View
- *  \brief View to an array of data.
- *
- * A View represents an array of one or more dimensions.
- * For details, please refer to Kokkos' tutorial materials.
- *
- * \section Kokkos_View_TemplateParameters Template parameters
- *
- * This class has both required and optional template parameters.  The
- * \c DataType parameter must always be provided, and must always be
- * first. The parameters \c Arg1Type, \c Arg2Type, and \c Arg3Type are
- * placeholders for different template parameters.  The default value
- * of the fifth template parameter \c Specialize suffices for most use
- * cases.  When explaining the template parameters, we won't refer to
- * \c Arg1Type, \c Arg2Type, and \c Arg3Type; instead, we will refer
- * to the valid categories of template parameters, in whatever order
- * they may occur.
- *
- * Valid ways in which template arguments may be specified:
- *   - View< DataType , Device >
- *   - View< DataType , Device ,        MemoryTraits >
- *   - View< DataType , Device , void , MemoryTraits >
- *   - View< DataType , Layout , Device >
- *   - View< DataType , Layout , Device , MemoryTraits >
- *
- * \tparam DataType (required) This indicates both the type of each
- *   entry of the array, and the combination of compile-time and
- *   run-time array dimension(s).  For example, <tt>double*</tt>
- *   indicates a one-dimensional array of \c double with run-time
- *   dimension, and <tt>int*[3]</tt> a two-dimensional array of \c int
- *   with run-time first dimension and compile-time second dimension
- *   (of 3).  In general, the run-time dimensions (if any) must go
- *   first, followed by zero or more compile-time dimensions.  For
- *   more examples, please refer to the tutorial materials.
- *
- * \tparam Device (required) The execution model for parallel
- *   operations.  Examples include Threads, OpenMP, Cuda, and Serial.
- *
- * \tparam Layout (optional) The array's layout in memory.  For
- *   example, LayoutLeft indicates a column-major (Fortran style)
- *   layout, and LayoutRight a row-major (C style) layout.  If not
- *   specified, this defaults to the preferred layout for the
- *   <tt>Device</tt>.
- *
- * \tparam MemoryTraits (optional) Assertion of the user's intended
- *   access behavior.  For example, RandomAccess indicates read-only
- *   access with limited spatial locality, and Unmanaged lets users
- *   wrap externally allocated memory in a View without automatic
- *   deallocation.
- *
- * \section Kokkos_View_MT MemoryTraits discussion
- *
- * \subsection Kokkos_View_MT_Interp MemoryTraits interpretation depends on Device
- *
- * Some \c MemoryTraits options may have different interpretations for
- * different \c Device types.  For example, with the Cuda device,
- * \c RandomAccess tells Kokkos to fetch the data through the texture
- * cache, whereas the non-GPU devices have no such hardware construct.
- *
- * \subsection Kokkos_View_MT_PrefUse Preferred use of MemoryTraits
- *
- * Users should defer applying the optional \c MemoryTraits parameter
- * until the point at which they actually plan to rely on it in a
- * computational kernel.  This minimizes the number of template
- * parameters exposed in their code, which reduces the cost of
- * compilation.  Users may always assign a View without specified
- * \c MemoryTraits to a compatible View with that specification.
- * For example:
- * \code
- * // Pass in the simplest types of View possible.
- * void
- * doSomething (View<double*, Cuda> out,
- *              View<const double*, Cuda> in)
- * {
- *   // Assign the "generic" View in to a RandomAccess View in_rr.
- *   // Note that RandomAccess View objects must have const data.
- *   View<const double*, Cuda, RandomAccess> in_rr = in;
- *   // ... do something with in_rr and out ...
- * }
- * \endcode
- */
-template< class DataType ,
-          class Arg1Type = void , /* ArrayLayout, DeviceType or MemoryTraits*/
-          class Arg2Type = void , /* DeviceType or MemoryTraits */
-          class Arg3Type = void , /* MemoryTraits */
-          class Specialize =
-            typename ViewTraits<DataType,Arg1Type,Arg2Type,Arg3Type>::specialize >
-class View ;
-
-namespace Impl {
-
-template< class C >
-struct is_view : public bool_< false > {};
-
-template< class D , class A1 , class A2 , class A3 , class S >
-struct is_view< View< D , A1 , A2 , A3 , S > > : public bool_< true > {};
-
-}
-
-//----------------------------------------------------------------------------
-
-template< class DataType ,
-          class Arg1Type ,
-          class Arg2Type ,
-          class Arg3Type >
-class View< DataType , Arg1Type , Arg2Type , Arg3Type , Impl::ViewDefault >
-  : public ViewTraits< DataType , Arg1Type , Arg2Type, Arg3Type >
-{
-public:
-
-  typedef ViewTraits< DataType , Arg1Type , Arg2Type, Arg3Type > traits ;
-
-private:
-
-  // Assignment of compatible views requirement:
-  template< class , class , class , class , class > friend class View ;
-
-  // Assignment of compatible subview requirement:
-  template< class , class , class > friend struct Impl::ViewAssignment ;
-
-  // Dimensions, cardinality, capacity, and offset computation for
-  // multidimensional array view of contiguous memory.
-  // Inherits from Impl::Shape
-  typedef Impl::ViewOffset< typename traits::shape_type
-                          , typename traits::array_layout
-                          > offset_map_type ;
-
-  typedef Impl::ViewDataHandle< traits > data_handle_type;
-
-  typename data_handle_type::type m_ptr_on_device ;
-
-  typedef typename data_handle_type::return_type return_type;
-
-  offset_map_type               m_offset_map ;
-  Impl::ViewTracking< traits >  m_tracking ;
-
-public:
-
-  typedef View< typename traits::array_type ,
-                typename traits::array_layout ,
-                typename traits::device_type ,
-                typename traits::memory_traits > array_type ;
-
-  typedef View< typename traits::const_data_type ,
-                typename traits::array_layout ,
-                typename traits::device_type ,
-                typename traits::memory_traits > const_type ;
-
-  typedef View< typename traits::non_const_data_type ,
-                typename traits::array_layout ,
-                typename traits::device_type ,
-                typename traits::memory_traits > non_const_type ;
-
-  typedef View< typename traits::non_const_data_type ,
-                typename traits::array_layout ,
-                typename traits::device_type::host_mirror_device_type ,
-                void > HostMirror ;
-
-  //------------------------------------
-  // Shape
-
-  enum { Rank = traits::rank };
-
-  KOKKOS_INLINE_FUNCTION offset_map_type shape() const { return m_offset_map ; }
-  KOKKOS_INLINE_FUNCTION typename traits::size_type dimension_0() const { return m_offset_map.N0 ; }
-  KOKKOS_INLINE_FUNCTION typename traits::size_type dimension_1() const { return m_offset_map.N1 ; }
-  KOKKOS_INLINE_FUNCTION typename traits::size_type dimension_2() const { return m_offset_map.N2 ; }
-  KOKKOS_INLINE_FUNCTION typename traits::size_type dimension_3() const { return m_offset_map.N3 ; }
-  KOKKOS_INLINE_FUNCTION typename traits::size_type dimension_4() const { return m_offset_map.N4 ; }
-  KOKKOS_INLINE_FUNCTION typename traits::size_type dimension_5() const { return m_offset_map.N5 ; }
-  KOKKOS_INLINE_FUNCTION typename traits::size_type dimension_6() const { return m_offset_map.N6 ; }
-  KOKKOS_INLINE_FUNCTION typename traits::size_type dimension_7() const { return m_offset_map.N7 ; }
-  KOKKOS_INLINE_FUNCTION typename traits::size_type size() const { return m_offset_map.cardinality(); }
-
-  template< typename iType >
-  KOKKOS_INLINE_FUNCTION
-  typename traits::size_type dimension( const iType & i ) const
-    { return Impl::dimension( m_offset_map , i ); }
-
-  //------------------------------------
-  // Destructor, constructors, assignment operators:
-
-  KOKKOS_INLINE_FUNCTION
-  ~View() { m_tracking.decrement( data_handle_type::get_raw_ptr(m_ptr_on_device) ); }
-
-  KOKKOS_INLINE_FUNCTION
-  View() : m_ptr_on_device((typename traits::value_type*) NULL)
-    { m_offset_map.assign(0, 0,0,0,0,0,0,0,0); }
-
-  KOKKOS_INLINE_FUNCTION
-  View( const View & rhs ) : m_ptr_on_device((typename traits::value_type*) NULL)
-    {
-      (void) Impl::ViewAssignment<
-         typename traits::specialize ,
-         typename traits::specialize >( *this , rhs );
-    }
-
-  KOKKOS_INLINE_FUNCTION
-  View & operator = ( const View & rhs )
-    {
-      (void) Impl::ViewAssignment<
-         typename traits::specialize ,
-         typename traits::specialize >( *this , rhs );
-      return *this ;
-    }
-
-  //------------------------------------
-  // Construct or assign compatible view:
-
-  template< class RT , class RL , class RD , class RM , class RS >
-  KOKKOS_INLINE_FUNCTION
-  View( const View<RT,RL,RD,RM,RS> & rhs )
-    : m_ptr_on_device((typename traits::value_type*) NULL)
-    {
-      (void) Impl::ViewAssignment<
-         typename traits::specialize , RS >( *this , rhs );
-    }
-
-  template< class RT , class RL , class RD , class RM , class RS >
-  KOKKOS_INLINE_FUNCTION
-  View & operator = ( const View<RT,RL,RD,RM,RS> & rhs )
-    {
-      (void) Impl::ViewAssignment<
-         typename traits::specialize , RS >( *this , rhs );
-      return *this ;
-    }
-
-  //------------------------------------
-  // Allocation of a managed view with possible alignment padding.
-  // Allocation constructor enabled for managed and non-const values
-
-  template< class LabelType >
-  explicit inline
-  View( const LabelType & label ,
-        const size_t n0 = 0 ,
-        const size_t n1 = 0 ,
-        const size_t n2 = 0 ,
-        const size_t n3 = 0 ,
-        const size_t n4 = 0 ,
-        const size_t n5 = 0 ,
-        const size_t n6 = 0 ,
-        const size_t n7 = 0 ,
-        typename Impl::enable_if<(
-          Impl::IsViewLabel< LabelType >::value &&
-          ( ! Impl::is_const< typename traits::value_type >::value ) &&
-          traits::is_managed ),
-        const size_t >::type n8 = 0 )
-    : m_ptr_on_device(0)
-    {
-      // typedef typename traits::memory_space  memory_space_ ; // unused
-      // typedef typename traits::value_type    value_type_ ; // unused
-
-      m_offset_map.assign( n0, n1, n2, n3, n4, n5, n6, n7, n8 );
-      m_offset_map.set_padding();
-
-      m_ptr_on_device = data_handle_type::allocate( label , m_offset_map.capacity() );
-
-      (void) Impl::ViewFill< View >( *this , typename traits::value_type() );
-    }
-
-  template< class LabelType >
-  explicit inline
-  View( const AllocateWithoutInitializing & ,
-        const LabelType & label ,
-        const size_t n0 = 0 ,
-        const size_t n1 = 0 ,
-        const size_t n2 = 0 ,
-        const size_t n3 = 0 ,
-        const size_t n4 = 0 ,
-        const size_t n5 = 0 ,
-        const size_t n6 = 0 ,
-        const size_t n7 = 0 ,
-        typename Impl::enable_if<(
-          Impl::IsViewLabel< LabelType >::value &&
-          ( ! Impl::is_const< typename traits::value_type >::value ) &&
-          traits::is_managed ),
-        const size_t >::type n8 = 0 )
-    : m_ptr_on_device(0)
-    {
-      // typedef typename traits::memory_space  memory_space_ ; // unused
-      // typedef typename traits::value_type    value_type_ ; // unused
-
-      m_offset_map.assign( n0, n1, n2, n3, n4, n5, n6, n7, n8 );
-      m_offset_map.set_padding();
-
-      m_ptr_on_device = data_handle_type::allocate( label , m_offset_map.capacity() );
-    }
-
-  template< class LabelType >
-  explicit inline
-  View( const AllocateWithoutInitializing & ,
-        const LabelType & label ,
-        typename Impl::enable_if<(
-          Impl::IsViewLabel< LabelType >::value &&
-          ( ! Impl::is_const< typename traits::value_type >::value ) &&
-          traits::is_managed ),
-        const typename traits::array_layout >::type layout )
-    : m_ptr_on_device(0)
-    {
-      // typedef typename traits::memory_space  memory_space_ ; // unused
-      // typedef typename traits::value_type    value_type_ ; // unused
-
-      m_offset_map.assign( layout );
-      m_offset_map.set_padding();
-
-      m_ptr_on_device = data_handle_type::allocate( label , m_offset_map.capacity() );
-    }
-
-  template< class LabelType >
-  explicit inline
-  View( const LabelType & label ,
-        typename Impl::enable_if<(
-          Impl::IsViewLabel< LabelType >::value &&
-          ( ! Impl::is_const< typename traits::value_type >::value ) &&
-          traits::is_managed
-        ), typename traits::array_layout const & >::type layout )
-    : m_ptr_on_device(0)
-    {
-      // typedef typename traits::memory_space  memory_space_ ; // unused
-      // typedef typename traits::value_type    value_type_ ; // unused
-
-      m_offset_map.assign( layout );
-      m_offset_map.set_padding();
-
-      m_ptr_on_device = data_handle_type::allocate( label , m_offset_map.capacity() );
-
-      (void) Impl::ViewFill< View >( *this , typename traits::value_type() );
-    }
-
-  //------------------------------------
-  // Assign an unmanaged View from pointer, can be called in functors.
-  // No alignment padding is performed.
-
-  template< typename T >
-  explicit KOKKOS_INLINE_FUNCTION
-  View( T * ptr ,
-        const size_t n0 = 0 ,
-        const size_t n1 = 0 ,
-        const size_t n2 = 0 ,
-        const size_t n3 = 0 ,
-        const size_t n4 = 0 ,
-        const size_t n5 = 0 ,
-        const size_t n6 = 0 ,
-        const size_t n7 = 0 ,
-        typename Impl::enable_if<(
-          ( Impl::is_same<T,typename traits::value_type>::value ||
-            Impl::is_same<T,typename traits::const_value_type>::value )
-          &&
-          ( ! traits::is_managed )
-        ), const size_t >::type n8 = 0 )
-    : m_ptr_on_device(ptr)
-    {
-      m_offset_map.assign( n0, n1, n2, n3, n4, n5, n6, n7, n8 );
-      m_tracking = false ;
-    }
-
-  template< typename T >
-  explicit KOKKOS_INLINE_FUNCTION
-  View( T * ptr ,
-        typename Impl::enable_if<(
-          ( Impl::is_same<T,typename traits::value_type>::value ||
-            Impl::is_same<T,typename traits::const_value_type>::value )
-          &&
-          ( ! traits::is_managed )
-        ), typename traits::array_layout const & >::type layout )
-    : m_ptr_on_device(ptr)
-    {
-      m_offset_map.assign( layout );
-      m_tracking = false ;
-    }
-
-  explicit inline
-  View( const ViewWithoutManaging & ,
-        typename traits::value_type * ptr ,
-        const size_t n0 = 0 ,
-        const size_t n1 = 0 ,
-        const size_t n2 = 0 ,
-        const size_t n3 = 0 ,
-        const size_t n4 = 0 ,
-        const size_t n5 = 0 ,
-        const size_t n6 = 0 ,
-        const size_t n7 = 0 ,
-        const size_t n8 = 0 )
-    : m_ptr_on_device(ptr)
-    {
-      m_offset_map.assign( n0, n1, n2, n3, n4, n5, n6, n7, n8 );
-      m_tracking = false ;
-    }
-
-  explicit KOKKOS_INLINE_FUNCTION
-  View( const ViewWithoutManaging &
-      , typename traits::value_type * ptr
-      , typename traits::array_layout const & layout )
-    : m_ptr_on_device(ptr)
-    {
-      m_offset_map.assign( layout );
-      m_tracking = false ;
-    }
-
-  //------------------------------------
-  // Assign unmanaged View to portion of Device shared memory
-
-  typedef Impl::if_c< ! traits::is_managed ,
-                      const typename traits::device_type::scratch_memory_space & ,
-                      Impl::ViewError::device_shmem_constructor_requires_unmanaged >
-      if_scratch_memory_constructor ;
-
-  explicit KOKKOS_INLINE_FUNCTION
-  View( typename if_scratch_memory_constructor::type space ,
-        const unsigned n0 = 0 ,
-        const unsigned n1 = 0 ,
-        const unsigned n2 = 0 ,
-        const unsigned n3 = 0 ,
-        const unsigned n4 = 0 ,
-        const unsigned n5 = 0 ,
-        const unsigned n6 = 0 ,
-        const unsigned n7 = 0 )
-    : m_ptr_on_device(0)
-    {
-      typedef typename traits::value_type  value_type_ ;
-
-      enum { align = 8 };
-      enum { mask  = align - 1 };
-
-      m_offset_map.assign( n0, n1, n2, n3, n4, n5, n6, n7 );
-
-      typedef Impl::if_c< ! traits::is_managed ,
-                          value_type_ * ,
-                          Impl::ViewError::device_shmem_constructor_requires_unmanaged >
-        if_device_shmem_pointer ;
-
-      // Select the first argument:
-      m_ptr_on_device = if_device_shmem_pointer::select(
-       (value_type_*) space.get_shmem( unsigned( sizeof(value_type_) * m_offset_map.capacity() + unsigned(mask) ) & ~unsigned(mask) ) );
-    }
-
-  static inline
-  unsigned shmem_size( const unsigned n0 = 0 ,
-                       const unsigned n1 = 0 ,
-                       const unsigned n2 = 0 ,
-                       const unsigned n3 = 0 ,
-                       const unsigned n4 = 0 ,
-                       const unsigned n5 = 0 ,
-                       const unsigned n6 = 0 ,
-                       const unsigned n7 = 0 )
-  {
-    enum { align = 8 };
-    enum { mask  = align - 1 };
-
-    typedef typename traits::value_type  value_type_ ;
-
-    offset_map_type offset_map ;
-
-    offset_map.assign( n0, n1, n2, n3, n4, n5, n6, n7 );
-
-    return unsigned( sizeof(value_type_) * offset_map.capacity() + unsigned(mask) ) & ~unsigned(mask) ;
-  }
-
-  //------------------------------------
-  // Is not allocated
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  bool is_null() const { return 0 == data_handle_type::get_raw_ptr(m_ptr_on_device) ; }
-
-  //------------------------------------
-  // Operators for scalar (rank zero) views.
-
-  typedef Impl::if_c< traits::rank == 0 ,
-                      typename traits::value_type ,
-                      Impl::ViewError::scalar_operator_called_from_non_scalar_view >
-    if_scalar_operator ;
-
-  KOKKOS_INLINE_FUNCTION
-  const View & operator = ( const typename if_scalar_operator::type & rhs ) const
-    {
-      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , data_handle_type::get_raw_ptr( m_ptr_on_device ) );
-      *m_ptr_on_device = if_scalar_operator::select( rhs );
-      return *this ;
-    }
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  operator typename if_scalar_operator::type & () const
-    {
-      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , data_handle_type::get_raw_ptr( m_ptr_on_device ) );
-      return if_scalar_operator::select( *m_ptr_on_device );
-    }
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  typename if_scalar_operator::type & operator()() const
-    {
-      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , data_handle_type::get_raw_ptr( m_ptr_on_device ) );
-      return if_scalar_operator::select( *m_ptr_on_device );
-    }
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  typename if_scalar_operator::type & operator*() const
-    {
-      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , data_handle_type::get_raw_ptr( m_ptr_on_device ) );
-      return if_scalar_operator::select( *m_ptr_on_device );
-    }
-
-  //------------------------------------
-  // Array member access operators enabled if
-  // (1) a zero value of all argument types are compile-time comparable to zero
-  // (2) the rank matches the number of arguments
-  // (3) the memory space is valid for the access
-  //------------------------------------
-  // rank 1:
-
-  template< typename iType0 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  typename Impl::ViewEnableArrayOper< return_type , traits, typename traits::array_layout, 1, iType0 >::type
-    operator[] ( const iType0 & i0 ) const
-    {
-      KOKKOS_ASSERT_SHAPE_BOUNDS_1( m_offset_map, i0 );
-      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , data_handle_type::get_raw_ptr( m_ptr_on_device ) );
-
-      return m_ptr_on_device[ i0 ];
-    }
-
-  template< typename iType0 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  typename Impl::ViewEnableArrayOper< return_type , traits, typename traits::array_layout, 1, iType0 >::type
-    operator() ( const iType0 & i0 ) const
-    {
-      KOKKOS_ASSERT_SHAPE_BOUNDS_1( m_offset_map, i0 );
-      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , data_handle_type::get_raw_ptr( m_ptr_on_device ) );
-
-      return m_ptr_on_device[ i0 ];
-    }
-
-  template< typename iType0 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  typename Impl::ViewEnableArrayOper< return_type , traits, typename traits::array_layout, 1, iType0 >::type
-    at( const iType0 & i0 , const int , const int , const int ,
-        const int , const int , const int , const int ) const
-    {
-      KOKKOS_ASSERT_SHAPE_BOUNDS_1( m_offset_map, i0 );
-      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , data_handle_type::get_raw_ptr( m_ptr_on_device ) );
-
-      return m_ptr_on_device[ i0 ];
-    }
-
-  // rank 2:
-
-  template< typename iType0 , typename iType1 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  typename Impl::ViewEnableArrayOper< return_type ,
-                                      traits, typename traits::array_layout, 2, iType0, iType1 >::type
-    operator() ( const iType0 & i0 , const iType1 & i1 ) const
-    {
-      KOKKOS_ASSERT_SHAPE_BOUNDS_2( m_offset_map, i0,i1 );
-      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , data_handle_type::get_raw_ptr( m_ptr_on_device ) );
-
-      return m_ptr_on_device[ m_offset_map(i0,i1) ];
-    }
-
-  template< typename iType0 , typename iType1 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  typename Impl::ViewEnableArrayOper< return_type ,
-                                      traits, typename traits::array_layout, 2, iType0, iType1 >::type
-    at( const iType0 & i0 , const iType1 & i1 , const int , const int ,
-        const int , const int , const int , const int ) const
-    {
-      KOKKOS_ASSERT_SHAPE_BOUNDS_2( m_offset_map, i0,i1 );
-      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , data_handle_type::get_raw_ptr( m_ptr_on_device ) );
-
-      return m_ptr_on_device[ m_offset_map(i0,i1) ];
-    }
-
-  // rank 3:
-
-  template< typename iType0 , typename iType1 , typename iType2 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  typename Impl::ViewEnableArrayOper< return_type ,
-                                      traits, typename traits::array_layout, 3, iType0, iType1, iType2 >::type
-    operator() ( const iType0 & i0 , const iType1 & i1 , const iType2 & i2 ) const
-    {
-      KOKKOS_ASSERT_SHAPE_BOUNDS_3( m_offset_map, i0,i1,i2 );
-      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , data_handle_type::get_raw_ptr( m_ptr_on_device ) );
-
-      return m_ptr_on_device[ m_offset_map(i0,i1,i2) ];
-    }
-
-  template< typename iType0 , typename iType1 , typename iType2 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  typename Impl::ViewEnableArrayOper< return_type ,
-                                      traits, typename traits::array_layout, 3, iType0, iType1, iType2 >::type
-    at( const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const int ,
-        const int , const int , const int , const int ) const
-    {
-      KOKKOS_ASSERT_SHAPE_BOUNDS_3( m_offset_map, i0,i1,i2 );
-      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , data_handle_type::get_raw_ptr( m_ptr_on_device ) );
-
-      return m_ptr_on_device[ m_offset_map(i0,i1,i2) ];
-    }
-
-  // rank 4:
-
-  template< typename iType0 , typename iType1 , typename iType2 , typename iType3 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  typename Impl::ViewEnableArrayOper< return_type ,
-                                      traits, typename traits::array_layout, 4, iType0, iType1, iType2, iType3 >::type
-    operator() ( const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 ) const
-    {
-      KOKKOS_ASSERT_SHAPE_BOUNDS_4( m_offset_map, i0,i1,i2,i3 );
-      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , data_handle_type::get_raw_ptr( m_ptr_on_device ) );
-
-      return m_ptr_on_device[ m_offset_map(i0,i1,i2,i3) ];
-    }
-
-  template< typename iType0 , typename iType1 , typename iType2 , typename iType3 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  typename Impl::ViewEnableArrayOper< return_type ,
-                                      traits, typename traits::array_layout, 4, iType0, iType1, iType2, iType3 >::type
-    at( const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 ,
-        const int , const int , const int , const int ) const
-    {
-      KOKKOS_ASSERT_SHAPE_BOUNDS_4( m_offset_map, i0,i1,i2,i3 );
-      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , data_handle_type::get_raw_ptr( m_ptr_on_device ) );
-
-      return m_ptr_on_device[ m_offset_map(i0,i1,i2,i3) ];
-    }
-
-  // rank 5:
-
-  template< typename iType0 , typename iType1 , typename iType2 , typename iType3 ,
-            typename iType4 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  typename Impl::ViewEnableArrayOper< return_type ,
-                                      traits, typename traits::array_layout, 5, iType0, iType1, iType2, iType3 , iType4 >::type
-    operator() ( const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 ,
-                 const iType4 & i4 ) const
-    {
-      KOKKOS_ASSERT_SHAPE_BOUNDS_5( m_offset_map, i0,i1,i2,i3,i4 );
-      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , data_handle_type::get_raw_ptr( m_ptr_on_device ) );
-
-      return m_ptr_on_device[ m_offset_map(i0,i1,i2,i3,i4) ];
-    }
-
-  template< typename iType0 , typename iType1 , typename iType2 , typename iType3 ,
-            typename iType4 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  typename Impl::ViewEnableArrayOper< return_type ,
-                                      traits, typename traits::array_layout, 5, iType0, iType1, iType2, iType3 , iType4 >::type
-    at( const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 ,
-        const iType4 & i4 , const int , const int , const int ) const
-    {
-      KOKKOS_ASSERT_SHAPE_BOUNDS_5( m_offset_map, i0,i1,i2,i3,i4 );
-      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , data_handle_type::get_raw_ptr( m_ptr_on_device ) );
-
-      return m_ptr_on_device[ m_offset_map(i0,i1,i2,i3,i4) ];
-    }
-
-  // rank 6:
-
-  template< typename iType0 , typename iType1 , typename iType2 , typename iType3 ,
-            typename iType4 , typename iType5 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  typename Impl::ViewEnableArrayOper< return_type ,
-                                      traits, typename traits::array_layout, 6,
-                                      iType0, iType1, iType2, iType3 , iType4, iType5 >::type
-    operator() ( const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 ,
-                 const iType4 & i4 , const iType5 & i5 ) const
-    {
-      KOKKOS_ASSERT_SHAPE_BOUNDS_6( m_offset_map, i0,i1,i2,i3,i4,i5 );
-      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , data_handle_type::get_raw_ptr( m_ptr_on_device ) );
-
-      return m_ptr_on_device[ m_offset_map(i0,i1,i2,i3,i4,i5) ];
-    }
-
-  template< typename iType0 , typename iType1 , typename iType2 , typename iType3 ,
-            typename iType4 , typename iType5 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  typename Impl::ViewEnableArrayOper< return_type ,
-                                      traits, typename traits::array_layout, 6,
-                                      iType0, iType1, iType2, iType3 , iType4, iType5 >::type
-    at( const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 ,
-        const iType4 & i4 , const iType5 & i5 , const int , const int ) const
-    {
-      KOKKOS_ASSERT_SHAPE_BOUNDS_6( m_offset_map, i0,i1,i2,i3,i4,i5 );
-      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , data_handle_type::get_raw_ptr( m_ptr_on_device ) );
-
-      return m_ptr_on_device[ m_offset_map(i0,i1,i2,i3,i4,i5) ];
-    }
-
-  // rank 7:
-
-  template< typename iType0 , typename iType1 , typename iType2 , typename iType3 ,
-            typename iType4 , typename iType5 , typename iType6 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  typename Impl::ViewEnableArrayOper< return_type ,
-                                      traits, typename traits::array_layout, 7,
-                                      iType0, iType1, iType2, iType3 , iType4, iType5, iType6 >::type
-    operator() ( const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 ,
-                 const iType4 & i4 , const iType5 & i5 , const iType6 & i6 ) const
-    {
-      KOKKOS_ASSERT_SHAPE_BOUNDS_7( m_offset_map, i0,i1,i2,i3,i4,i5,i6 );
-      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , data_handle_type::get_raw_ptr( m_ptr_on_device ) );
-
-      return m_ptr_on_device[ m_offset_map(i0,i1,i2,i3,i4,i5,i6) ];
-    }
-
-  template< typename iType0 , typename iType1 , typename iType2 , typename iType3 ,
-            typename iType4 , typename iType5 , typename iType6 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  typename Impl::ViewEnableArrayOper< return_type ,
-                                      traits, typename traits::array_layout, 7,
-                                      iType0, iType1, iType2, iType3 , iType4, iType5, iType6 >::type
-    at( const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 ,
-        const iType4 & i4 , const iType5 & i5 , const iType6 & i6 , const int ) const
-    {
-      KOKKOS_ASSERT_SHAPE_BOUNDS_7( m_offset_map, i0,i1,i2,i3,i4,i5,i6 );
-      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , data_handle_type::get_raw_ptr( m_ptr_on_device ) );
-
-      return m_ptr_on_device[ m_offset_map(i0,i1,i2,i3,i4,i5,i6) ];
-    }
-
-  // rank 8:
-
-  template< typename iType0 , typename iType1 , typename iType2 , typename iType3 ,
-            typename iType4 , typename iType5 , typename iType6 , typename iType7 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  typename Impl::ViewEnableArrayOper< return_type ,
-                                      traits, typename traits::array_layout, 8,
-                                      iType0, iType1, iType2, iType3 , iType4, iType5, iType6, iType7 >::type
-    operator() ( const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 ,
-                 const iType4 & i4 , const iType5 & i5 , const iType6 & i6 , const iType7 & i7 ) const
-    {
-      KOKKOS_ASSERT_SHAPE_BOUNDS_8( m_offset_map, i0,i1,i2,i3,i4,i5,i6,i7 );
-      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , data_handle_type::get_raw_ptr( m_ptr_on_device ) );
-
-      return m_ptr_on_device[ m_offset_map(i0,i1,i2,i3,i4,i5,i6,i7) ];
-    }
-
-  template< typename iType0 , typename iType1 , typename iType2 , typename iType3 ,
-            typename iType4 , typename iType5 , typename iType6 , typename iType7 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  typename Impl::ViewEnableArrayOper< return_type ,
-                                      traits, typename traits::array_layout, 8,
-                                      iType0, iType1, iType2, iType3 , iType4, iType5, iType6, iType7 >::type
-    at( const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 ,
-        const iType4 & i4 , const iType5 & i5 , const iType6 & i6 , const iType7 & i7 ) const
-    {
-      KOKKOS_ASSERT_SHAPE_BOUNDS_8( m_offset_map, i0,i1,i2,i3,i4,i5,i6,i7 );
-      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , data_handle_type::get_raw_ptr( m_ptr_on_device ) );
-
-      return m_ptr_on_device[ m_offset_map(i0,i1,i2,i3,i4,i5,i6,i7) ];
-    }
-
-  //------------------------------------
-  // Access to the underlying contiguous storage of this view specialization.
-  // These methods are specific to specialization of a view.
-
-  KOKKOS_FORCEINLINE_FUNCTION
-  typename traits::value_type * ptr_on_device() const {
-    return data_handle_type::get_raw_ptr(m_ptr_on_device);
-  }
-
-  // Stride of physical storage, dimensioned to at least Rank
-  template< typename iType >
-  KOKKOS_INLINE_FUNCTION
-  void stride( iType * const s ) const
-  { m_offset_map.stride(s); }
-
-  // Count of contiguously allocated data members including padding.
-  KOKKOS_INLINE_FUNCTION
-  typename traits::size_type capacity() const
-  { return m_offset_map.capacity(); }
-};
-
-} /* namespace Kokkos */
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-
-template< class LT , class LL , class LD , class LM , class LS ,
-          class RT , class RL , class RD , class RM , class RS >
-KOKKOS_INLINE_FUNCTION
-typename Impl::enable_if<( Impl::is_same< LS , RS >::value ), bool >::type
-operator == ( const View<LT,LL,LD,LM,LS> & lhs ,
-              const View<RT,RL,RD,RM,RS> & rhs )
-{
-  // Same data, layout, dimensions
-  typedef ViewTraits<LT,LL,LD,LM> lhs_traits ;
-  typedef ViewTraits<RT,RL,RD,RM> rhs_traits ;
-
-  return
-    Impl::is_same< typename lhs_traits::const_data_type ,
-                   typename rhs_traits::const_data_type >::value &&
-    Impl::is_same< typename lhs_traits::array_layout ,
-                   typename rhs_traits::array_layout >::value &&
-    Impl::is_same< typename lhs_traits::memory_space ,
-                   typename rhs_traits::memory_space >::value &&
-    Impl::is_same< typename lhs_traits::specialize ,
-                   typename rhs_traits::specialize >::value &&
-    lhs.ptr_on_device() == rhs.ptr_on_device() &&
-    lhs.shape()         == rhs.shape() ;
-}
-
-template< class LT , class LL , class LD , class LM , class LS ,
-          class RT , class RL , class RD , class RM , class RS >
-KOKKOS_INLINE_FUNCTION
-bool operator != ( const View<LT,LL,LD,LM,LS> & lhs ,
-                   const View<RT,RL,RD,RM,RS> & rhs )
-{
-  return ! operator==( lhs , rhs );
-}
-
-//----------------------------------------------------------------------------
-
-
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-
-//----------------------------------------------------------------------------
-/** \brief  Deep copy a value into a view.
- */
-template< class DT , class DL , class DD , class DM , class DS >
-inline
-void deep_copy( const View<DT,DL,DD,DM,DS> & dst ,
-                typename Impl::enable_if<(
-                  Impl::is_same< typename ViewTraits<DT,DL,DD,DM>::non_const_value_type ,
-                                 typename ViewTraits<DT,DL,DD,DM>::value_type >::value
-                ), typename ViewTraits<DT,DL,DD,DM>::const_value_type >::type & value )
-{
-  Impl::ViewFill< View<DT,DL,DD,DM,DS> >( dst , value );
-}
-
-template< class ST , class SL , class SD , class SM , class SS >
-inline
-typename Impl::enable_if<( ViewTraits<ST,SL,SD,SM>::rank == 0 )>::type
-deep_copy( ST & dst , const View<ST,SL,SD,SM,SS> & src )
-{
-  typedef  ViewTraits<ST,SL,SD,SM>  src_traits ;
-  typedef typename src_traits::memory_space  src_memory_space ;
-  Impl::DeepCopy< HostSpace , src_memory_space >( & dst , src.ptr_on_device() , sizeof(ST) );
-}
-
-//----------------------------------------------------------------------------
-/** \brief  A deep copy between views of the same specialization, compatible type,
- *          same rank, same layout are handled by that specialization.
- */
-template< class DT , class DL , class DD , class DM ,
-          class ST , class SL , class SD , class SM >
-inline
-void deep_copy( const View<DT,DL,DD,DM,Impl::ViewDefault> & dst ,
-                const View<ST,SL,SD,SM,Impl::ViewDefault> & src ,
-                typename Impl::enable_if<(
-                  // Destination is not constant:
-                  Impl::is_same< typename View<DT,DL,DD,DM,Impl::ViewDefault>::value_type ,
-                                 typename View<ST,SL,SD,SM,Impl::ViewDefault>::non_const_value_type >::value
-                  &&
-                  // Same layout:
-                  Impl::is_same< typename View<DT,DL,DD,DM,Impl::ViewDefault>::array_layout ,
-                                 typename View<ST,SL,SD,SM,Impl::ViewDefault>::array_layout >::value
-                  &&
-                  // Same rank:
-                  ( unsigned(View<DT,DL,DD,DM,Impl::ViewDefault>::rank) == unsigned(View<ST,SL,SD,SM,Impl::ViewDefault>::rank) )
-                )>::type * = 0 )
-{
-  typedef  View<DT,DL,DD,DM,Impl::ViewDefault>  dst_type ;
-  typedef  View<ST,SL,SD,SM,Impl::ViewDefault>  src_type ;
-
-  typedef typename dst_type::memory_space  dst_memory_space ;
-  typedef typename src_type::memory_space  src_memory_space ;
-
-  if ( dst.ptr_on_device() != src.ptr_on_device() ) {
-
-    // Same shape (dimensions)
-    Impl::assert_shapes_are_equal( dst.shape() , src.shape() );
-
-    if ( dst.capacity() == src.capacity() ) {
-
-      // Views span equal length contiguous range.
-      // Assuming can perform a straight memory copy over this range.
-      //
-      // TODO: Problem if these are subviews spanning equal length
-      //       contiguous range have non-padding gaps then those
-      //       gaps will be erroneously copied.
-      //       Need to detect if gaps are mere padding or valid subranges.
-      //       If subranges then cannot do a straight memory copy.
-
-      const size_t nbytes = sizeof(typename dst_type::value_type) * dst.capacity();
-
-      Impl::DeepCopy< dst_memory_space , src_memory_space >( dst.ptr_on_device() , src.ptr_on_device() , nbytes );
-    }
-    else {
-      // Destination view's execution space must be able to directly access source memory space
-      // in order for the ViewRemap functor run in the destination memory space's execution space.
-      Kokkos::Impl::VerifyExecutionCanAccessMemorySpace< dst_memory_space , src_memory_space >::verify();
-
-      Impl::ViewRemap< dst_type , src_type >( dst , src );
-    }
-  }
-}
-
-
-/** \brief Deep copy equal dimension arrays in the same space which
- *         have different layouts or specializations.
- */
-template< class DT , class DL , class DD , class DM , class DS ,
-          class ST , class SL , class SD , class SM , class SS >
-inline
-void deep_copy( const View< DT, DL, DD, DM, DS > & dst ,
-                const View< ST, SL, SD, SM, SS > & src ,
-                const typename Impl::enable_if<(
-                  // Destination is not constant:
-                  Impl::is_same< typename View<DT,DL,DD,DM,DS>::value_type ,
-                                 typename View<DT,DL,DD,DM,DS>::non_const_value_type >::value
-                  &&
-                  // Same space
-                  Impl::is_same< typename View<DT,DL,DD,DM,DS>::memory_space ,
-                                 typename View<ST,SL,SD,SM,SS>::memory_space >::value
-                  &&
-                  // Same rank
-                  ( unsigned( View<DT,DL,DD,DM,DS>::rank ) ==
-                    unsigned( View<ST,SL,SD,SM,SS>::rank ) )
-                  &&
-                  // Different layout or different specialization:
-                  ( ( ! Impl::is_same< typename View<DT,DL,DD,DM,DS>::array_layout ,
-                                       typename View<ST,SL,SD,SM,SS>::array_layout >::value )
-                    ||
-                    ( ! Impl::is_same< DS , SS >::value )
-                  )
-                )>::type * = 0 )
-{
-  typedef View< DT, DL, DD, DM, DS > dst_type ;
-  typedef View< ST, SL, SD, SM, SS > src_type ;
-
-  assert_shapes_equal_dimension( dst.shape() , src.shape() );
-
-  Impl::ViewRemap< dst_type , src_type >( dst , src );
-}
-
-//----------------------------------------------------------------------------
-
-template< class T , class L , class D , class M , class S >
-typename Impl::enable_if<(
-    View<T,L,D,M,S>::is_managed
-  ), typename View<T,L,D,M,S>::HostMirror >::type
-inline
-create_mirror( const View<T,L,D,M,S> & src )
-{
-  typedef View<T,L,D,M,S>                  view_type ;
-  typedef typename view_type::HostMirror    host_view_type ;
-  typedef typename view_type::memory_space  memory_space ;
-
-  // 'view' is managed therefore we can allocate a
-  // compatible host_view through the ordinary constructor.
-
-  std::string label = memory_space::query_label( src.ptr_on_device() );
-  label.append("_mirror");
-
-  return host_view_type( label ,
-                         src.dimension_0() ,
-                         src.dimension_1() ,
-                         src.dimension_2() ,
-                         src.dimension_3() ,
-                         src.dimension_4() ,
-                         src.dimension_5() ,
-                         src.dimension_6() ,
-                         src.dimension_7() );
-}
-
-template< class T , class L , class D , class M , class S >
-typename Impl::enable_if<(
-    View<T,L,D,M,S>::is_managed &&
-    Impl::ViewAssignable< typename View<T,L,D,M,S>::HostMirror , View<T,L,D,M,S> >::value
-  ), typename View<T,L,D,M,S>::HostMirror >::type
-inline
-create_mirror_view( const View<T,L,D,M,S> & src )
-{
-  return src ;
-}
-
-template< class T , class L , class D , class M , class S >
-typename Impl::enable_if<(
-    View<T,L,D,M,S>::is_managed &&
-    ! Impl::ViewAssignable< typename View<T,L,D,M,S>::HostMirror , View<T,L,D,M,S> >::value
-  ), typename View<T,L,D,M,S>::HostMirror >::type
-inline
-create_mirror_view( const View<T,L,D,M,S> & src )
-{
-  return create_mirror( src );
-}
-
-//----------------------------------------------------------------------------
-
-/** \brief  Resize a view with copying old data to new data at the corresponding indices. */
-template< class T , class L , class D , class M , class S >
-inline
-void resize( View<T,L,D,M,S> & v ,
-             const typename Impl::enable_if< ViewTraits<T,L,D,M>::is_managed , size_t >::type n0 ,
-             const size_t n1 = 0 ,
-             const size_t n2 = 0 ,
-             const size_t n3 = 0 ,
-             const size_t n4 = 0 ,
-             const size_t n5 = 0 ,
-             const size_t n6 = 0 ,
-             const size_t n7 = 0 )
-{
-  typedef View<T,L,D,M,S> view_type ;
-  typedef typename view_type::memory_space memory_space ;
-
-  const std::string label = memory_space::query_label( v.ptr_on_device() );
-
-  view_type v_resized( label, n0, n1, n2, n3, n4, n5, n6, n7 );
-
-  Impl::ViewRemap< view_type , view_type >( v_resized , v );
-
-  v = v_resized ;
-}
-
-/** \brief  Reallocate a view without copying old data to new data */
-template< class T , class L , class D , class M , class S >
-inline
-void realloc( View<T,L,D,M,S> & v ,
-              const typename Impl::enable_if< ViewTraits<T,L,D,M>::is_managed , size_t >::type n0 ,
-              const size_t n1 = 0 ,
-              const size_t n2 = 0 ,
-              const size_t n3 = 0 ,
-              const size_t n4 = 0 ,
-              const size_t n5 = 0 ,
-              const size_t n6 = 0 ,
-              const size_t n7 = 0 )
-{
-  typedef View<T,L,D,M,S> view_type ;
-  typedef typename view_type::memory_space memory_space ;
-
-  // Query the current label and reuse it.
-  const std::string label = memory_space::query_label( v.ptr_on_device() );
-
-  v = view_type(); // deallocate first, if the only view to memory.
-  v = view_type( label, n0, n1, n2, n3, n4, n5, n6, n7 );
-}
-
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-
-struct ALL { KOKKOS_INLINE_FUNCTION ALL(){} };
-
-template< class DstViewType ,
-          class T , class L , class D , class M , class S ,
-          class ArgType0 >
-KOKKOS_INLINE_FUNCTION
-DstViewType
-subview( const View<T,L,D,M,S> & src ,
-         const ArgType0 & arg0 )
-{
-  DstViewType dst ;
-
-  Impl::ViewAssignment<typename DstViewType::specialize,S>( dst , src , arg0 );
-
-  return dst ;
-}
-
-template< class DstViewType ,
-          class T , class L , class D , class M , class S ,
-          class ArgType0 , class ArgType1 >
-KOKKOS_INLINE_FUNCTION
-DstViewType
-subview( const View<T,L,D,M,S> & src ,
-         const ArgType0 & arg0 ,
-         const ArgType1 & arg1 )
-{
-  DstViewType dst ;
-
-  Impl::ViewAssignment<typename DstViewType::specialize,S>( dst, src, arg0, arg1 );
-
-  return dst ;
-}
-
-template< class DstViewType ,
-          class T , class L , class D , class M , class S ,
-          class ArgType0 , class ArgType1 , class ArgType2 >
-KOKKOS_INLINE_FUNCTION
-DstViewType
-subview( const View<T,L,D,M,S> & src ,
-         const ArgType0 & arg0 ,
-         const ArgType1 & arg1 ,
-         const ArgType2 & arg2 )
-{
-  DstViewType dst ;
-
-  Impl::ViewAssignment<typename DstViewType::specialize,S>( dst, src, arg0, arg1, arg2 );
-
-  return dst ;
-}
-
-template< class DstViewType ,
-          class T , class L , class D , class M , class S ,
-          class ArgType0 , class ArgType1 , class ArgType2 , class ArgType3 >
-KOKKOS_INLINE_FUNCTION
-DstViewType
-subview( const View<T,L,D,M,S> & src ,
-         const ArgType0 & arg0 ,
-         const ArgType1 & arg1 ,
-         const ArgType2 & arg2 ,
-         const ArgType3 & arg3 )
-{
-  DstViewType dst ;
-
-  Impl::ViewAssignment<typename DstViewType::specialize,S>( dst, src, arg0, arg1, arg2, arg3 );
-
-  return dst ;
-}
-
-template< class DstViewType ,
-          class T , class L , class D , class M , class S ,
-          class ArgType0 , class ArgType1 , class ArgType2 , class ArgType3 ,
-          class ArgType4 >
-KOKKOS_INLINE_FUNCTION
-DstViewType
-subview( const View<T,L,D,M,S> & src ,
-         const ArgType0 & arg0 ,
-         const ArgType1 & arg1 ,
-         const ArgType2 & arg2 ,
-         const ArgType3 & arg3 ,
-         const ArgType4 & arg4 )
-{
-  DstViewType dst ;
-
-  Impl::ViewAssignment<typename DstViewType::specialize,S>( dst, src, arg0, arg1, arg2, arg3, arg4 );
-
-  return dst ;
-}
-
-template< class DstViewType ,
-          class T , class L , class D , class M , class S ,
-          class ArgType0 , class ArgType1 , class ArgType2 , class ArgType3 ,
-          class ArgType4 , class ArgType5 >
-KOKKOS_INLINE_FUNCTION
-DstViewType
-subview( const View<T,L,D,M,S> & src ,
-         const ArgType0 & arg0 ,
-         const ArgType1 & arg1 ,
-         const ArgType2 & arg2 ,
-         const ArgType3 & arg3 ,
-         const ArgType4 & arg4 ,
-         const ArgType5 & arg5 )
-{
-  DstViewType dst ;
-
-  Impl::ViewAssignment<typename DstViewType::specialize,S>( dst, src, arg0, arg1, arg2, arg3, arg4, arg5 );
-
-  return dst ;
-}
-
-template< class DstViewType ,
-          class T , class L , class D , class M , class S ,
-          class ArgType0 , class ArgType1 , class ArgType2 , class ArgType3 ,
-          class ArgType4 , class ArgType5 , class ArgType6 >
-KOKKOS_INLINE_FUNCTION
-DstViewType
-subview( const View<T,L,D,M,S> & src ,
-         const ArgType0 & arg0 ,
-         const ArgType1 & arg1 ,
-         const ArgType2 & arg2 ,
-         const ArgType3 & arg3 ,
-         const ArgType4 & arg4 ,
-         const ArgType5 & arg5 ,
-         const ArgType6 & arg6 )
-{
-  DstViewType dst ;
-
-  Impl::ViewAssignment<typename DstViewType::specialize,S>( dst, src, arg0, arg1, arg2, arg3, arg4, arg5, arg6 );
-
-  return dst ;
-}
-
-template< class DstViewType ,
-          class T , class L , class D , class M , class S ,
-          class ArgType0 , class ArgType1 , class ArgType2 , class ArgType3 ,
-          class ArgType4 , class ArgType5 , class ArgType6 , class ArgType7 >
-KOKKOS_INLINE_FUNCTION
-DstViewType
-subview( const View<T,L,D,M,S> & src ,
-         const ArgType0 & arg0 ,
-         const ArgType1 & arg1 ,
-         const ArgType2 & arg2 ,
-         const ArgType3 & arg3 ,
-         const ArgType4 & arg4 ,
-         const ArgType5 & arg5 ,
-         const ArgType6 & arg6 ,
-         const ArgType7 & arg7 )
-{
-  DstViewType dst ;
-
-  Impl::ViewAssignment<typename DstViewType::specialize,S>( dst, src, arg0, arg1, arg2, arg3, arg4, arg5, arg6, arg7 );
-
-  return dst ;
-}
-
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#include <impl/Kokkos_ViewDefault.hpp>
-#include <impl/Kokkos_Atomic_View.hpp>
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#endif
-
diff --git a/lib/kokkos/core/src/Kokkos_hwloc.hpp b/lib/kokkos/core/src/Kokkos_hwloc.hpp
deleted file mode 100644
index 6b8aea148d..0000000000
--- a/lib/kokkos/core/src/Kokkos_hwloc.hpp
+++ /dev/null
@@ -1,140 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-// 
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-// 
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-// 
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov) 
-// 
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_HWLOC_HPP
-#define KOKKOS_HWLOC_HPP
-
-#include <utility>
-
-namespace Kokkos {
-
-/** \brief  Minimal subset of logical 'hwloc' functionality available
- *          from http://www.open-mpi.org/projects/hwloc/.
- *
- *  The calls are NOT thread safe in order to avoid mutexes,
- *  memory allocations, or other actions which could give the
- *  runtime system an opportunity to migrate the threads or
- *  touch allocated memory during the function calls.
- *
- *  All calls to these functions should be performed by a thread
- *  when it has guaranteed exclusive access; e.g., for OpenMP
- *  within a 'critical' region.
- */
-namespace hwloc {
-
-/** \brief  Query if hwloc is available */
-bool available();
-
-/** \brief  Query number of available NUMA regions.
- *          This will be less than the hardware capacity
- *          if the MPI process is pinned to a NUMA region.
- */
-unsigned get_available_numa_count();
-
-/** \brief  Query number of available cores per NUMA regions.
- *          This will be less than the hardware capacity
- *          if the MPI process is pinned to a set of cores.
- */
-unsigned get_available_cores_per_numa();
-
-/** \brief  Query number of available "hard" threads per core; i.e., hyperthreads */
-unsigned get_available_threads_per_core();
-
-} /* namespace hwloc */
-} /* namespace Kokkos */
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-// Internal functions for binding persistent spawned threads.
-
-namespace Kokkos {
-namespace hwloc {
-
-/** \brief  Recommend mapping of threads onto cores.
- *
- * If thread_count == 0 then choose and set a value.
- * If use_numa_count == 0 then choose and set a value.
- * If use_cores_per_numa == 0 then choose and set a value.
- *
- * Return 0 if asynchronous,
- * Return 1 if synchronous and threads_coord[0] is process core
- */
-unsigned thread_mapping( const char * const label ,
-                         const bool allow_async ,
-                         unsigned & thread_count ,
-                         unsigned & use_numa_count ,
-                         unsigned & use_cores_per_numa ,
-                         std::pair<unsigned,unsigned> threads_coord[] );
-
-/** \brief  Query core-coordinate of the current thread
- *          with respect to the core_topology.
- *
- *  As long as the thread is running within the 
- *  process binding the following condition holds.
- *
- *  core_coordinate.first  < core_topology.first
- *  core_coordinate.second < core_topology.second
- */
-std::pair<unsigned,unsigned> get_this_thread_coordinate();
-
-/** \brief  Bind the current thread to a core. */
-bool bind_this_thread( const std::pair<unsigned,unsigned> );
-
-/** \brief  Bind the current thread to one of the cores in the list.
- *          Set that entry to (~0,~0) and return the index.
- *          If binding fails return ~0.
- */
-unsigned bind_this_thread( const unsigned               coordinate_count ,
-                           std::pair<unsigned,unsigned> coordinate[] );
-
-/** \brief  Unbind the current thread back to the original process binding */
-bool unbind_this_thread();
-
-} /* namespace hwloc */
-} /* namespace Kokkos */
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#endif /* #define KOKKOS_HWLOC_HPP */
-
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp
deleted file mode 100644
index 7f3d008d96..0000000000
--- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp
+++ /dev/null
@@ -1,373 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_OPENMP_PARALLEL_HPP
-#define KOKKOS_OPENMP_PARALLEL_HPP
-
-#include <omp.h>
-
-#include <Kokkos_Parallel.hpp>
-#include <OpenMP/Kokkos_OpenMPexec.hpp>
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-template< class FunctorType , typename IntType , unsigned P >
-class ParallelFor< FunctorType
-                 , Kokkos::RangePolicy< Kokkos::OpenMP , void , IntType , P >
-                 , Kokkos::OpenMP
-                 >
-{
-public:
-  typedef Kokkos::RangePolicy< Kokkos::OpenMP , void , IntType , P > Policy ;
-
-  inline
-  ParallelFor( const FunctorType & functor
-             , const Policy      & policy )
-  {
-    OpenMPexec::verify_is_process("Kokkos::OpenMP parallel_for");
-    OpenMPexec::verify_initialized("Kokkos::OpenMP parallel_for");
-
-#pragma omp parallel
-    {
-      OpenMPexec & exec = * OpenMPexec::get_thread_omp();
-
-      const Policy range( policy , exec.pool_rank() , exec.pool_size() );
-
-      const typename Policy::member_type work_end = range.end();
-      for ( typename Policy::member_type iwork = range.begin() ; iwork < work_end ; ++iwork ) {
-        functor( iwork );
-      }
-    }
-/* END #pragma omp parallel */
-  }
-};
-} // namespace Impl
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-template< class FunctorType , typename IntType , unsigned P >
-class ParallelReduce< FunctorType
-                    , Kokkos::RangePolicy< Kokkos::OpenMP , void , IntType , P >
-                    , Kokkos::OpenMP
-                    >
-{
-public:
-  typedef ReduceAdapter< FunctorType >   Reduce ;
-  typedef typename Reduce::pointer_type  pointer_type ;
-  typedef Kokkos::RangePolicy< Kokkos::OpenMP , void , IntType , P > Policy ;
-
-  template< class HostViewType >
-  inline
-  ParallelReduce( const FunctorType  & functor
-                , const Policy       & policy
-                , const HostViewType & result_view )
-  {
-    OpenMPexec::verify_is_process("Kokkos::OpenMP parallel_reduce");
-    OpenMPexec::verify_initialized("Kokkos::OpenMP parallel_reduce");
-
-    OpenMPexec::resize_scratch( Reduce::value_size( functor ) , 0 );
-
-#pragma omp parallel
-    {
-      OpenMPexec & exec = * OpenMPexec::get_thread_omp();
-
-      typename Reduce::reference_type update = Reduce::init( functor , exec.scratch_reduce() );
-
-      const Policy range( policy , exec.pool_rank() , exec.pool_size() );
-
-      const typename Policy::member_type work_end = range.end();
-      for ( typename Policy::member_type iwork = range.begin() ; iwork < work_end ; ++iwork ) {
-        functor( iwork , update );
-      }
-    }
-/* END #pragma omp parallel */
-
-    {
-      const pointer_type ptr = pointer_type( OpenMPexec::pool_rev(0)->scratch_reduce() );
-
-      for ( int i = 1 ; i < OpenMPexec::pool_size() ; ++i ) {
-        Reduce::join( functor , ptr , OpenMPexec::pool_rev(i)->scratch_reduce() );
-      }
-
-      Reduce::final( functor , ptr );
-
-      if ( result_view.ptr_on_device() ) {
-        const int n = Reduce::value_count( functor );
-
-        for ( int j = 0 ; j < n ; ++j ) { result_view.ptr_on_device()[j] = ptr[j] ; }
-      }
-    }
-  }
-
-  void wait() {}
-};
-
-} // namespace Impl
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-template< class FunctorType , typename IntType , unsigned P >
-class ParallelScan< FunctorType
-                  , Kokkos::RangePolicy< Kokkos::OpenMP , void , IntType , P >
-                  , Kokkos::OpenMP
-                  >
-{
-public:
-  typedef ReduceAdapter< FunctorType >   Reduce ;
-  typedef typename Reduce::pointer_type  pointer_type ;
-  typedef Kokkos::RangePolicy< Kokkos::OpenMP , void , IntType , P > Policy ;
-
-  inline
-  ParallelScan( const FunctorType & functor , const Policy & policy )
-  {
-    OpenMPexec::verify_is_process("Kokkos::OpenMP parallel_scan");
-    OpenMPexec::verify_initialized("Kokkos::OpenMP parallel_scan");
-
-    OpenMPexec::resize_scratch( 2 * Reduce::value_size( functor ) , 0 );
-
-#pragma omp parallel
-    {
-      OpenMPexec & exec = * OpenMPexec::get_thread_omp();
-
-      const Policy range( policy , exec.pool_rank() , exec.pool_size() );
-
-      typename Reduce::reference_type update =
-        Reduce::init( functor ,
-                      pointer_type( exec.scratch_reduce() ) + Reduce::value_count( functor ) );
-
-      const typename Policy::member_type work_end = range.end();
-      for ( typename Policy::member_type iwork = range.begin() ; iwork < work_end ; ++iwork ) {
-        functor( iwork , update , false );
-      }
-    }
-/* END #pragma omp parallel */
-
-    {
-      const unsigned thread_count = OpenMPexec::pool_size();
-      const unsigned value_count  = Reduce::value_count( functor );
-
-      pointer_type ptr_prev = 0 ;
-
-      for ( unsigned rank_rev = thread_count ; rank_rev-- ; ) {
-
-        pointer_type ptr = pointer_type( OpenMPexec::pool_rev(rank_rev)->scratch_reduce() );
-
-        if ( ptr_prev ) {
-          for ( unsigned i = 0 ; i < value_count ; ++i ) { ptr[i] = ptr_prev[ i + value_count ] ; }
-          Reduce::join( functor , ptr + value_count , ptr );
-        }
-        else {
-          Reduce::init( functor , ptr );
-        }
-
-        ptr_prev = ptr ;
-      }
-    }
-
-#pragma omp parallel
-    {
-      OpenMPexec & exec = * OpenMPexec::get_thread_omp();
-
-      const Policy range( policy , exec.pool_rank() , exec.pool_size() );
-
-      typename Reduce::reference_type update =
-        Reduce::reference( pointer_type( exec.scratch_reduce() ) );
-
-      const typename Policy::member_type work_end = range.end();
-      for ( typename Policy::member_type iwork = range.begin() ; iwork < work_end ; ++iwork ) {
-        functor( iwork , update , true );
-      }
-    }
-/* END #pragma omp parallel */
-
-  }
-};
-
-} // namespace Impl
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-template< class FunctorType >
-class ParallelFor< FunctorType , Kokkos::TeamPolicy< Kokkos::OpenMP , void > , Kokkos::OpenMP >
-{
-public:
-  typedef Kokkos::TeamPolicy< Kokkos::OpenMP , void > Policy ;
-
-  inline
-  ParallelFor( const FunctorType & functor ,
-               const Policy      & policy )
-  {
-    OpenMPexec::verify_is_process("Kokkos::OpenMP parallel_for");
-    OpenMPexec::verify_initialized("Kokkos::OpenMP parallel_for");
-
-    const size_t team_reduce_size = Policy::member_type::team_reduce_size();
-    const size_t team_shmem_size  = FunctorTeamShmemSize< FunctorType >::value( functor , policy.team_size() );
-
-    OpenMPexec::resize_scratch( 0 , team_reduce_size + team_shmem_size );
-
-#pragma omp parallel
-    {
-      typename Policy::member_type member( * OpenMPexec::get_thread_omp() , policy , team_shmem_size );;
-
-      for ( ; member.valid() ; member.next() ) {
-        functor( member );
-      }
-    }
-/* END #pragma omp parallel */
-  }
-
-  void wait() {}
-};
-
-template< class FunctorType >
-class ParallelReduce< FunctorType , Kokkos::TeamPolicy< Kokkos::OpenMP , void > , Kokkos::OpenMP >
-{
-public:
-  typedef Kokkos::TeamPolicy< Kokkos::OpenMP , void > Policy ;
-  typedef ReduceAdapter< FunctorType >   Reduce ;
-  typedef typename Reduce::pointer_type  pointer_type ;
-
-  inline
-  ParallelReduce( const FunctorType  & functor ,
-                  const Policy       & policy )
-  {
-    OpenMPexec::verify_is_process("Kokkos::OpenMP parallel_reduce");
-
-    const size_t team_reduce_size = Policy::member_type::team_reduce_size();
-    const size_t team_shmem_size  = FunctorTeamShmemSize< FunctorType >::value( functor , policy.team_size() );
-
-    OpenMPexec::resize_scratch( Reduce::value_size( functor ) , team_reduce_size + team_shmem_size );
-
-#pragma omp parallel
-    {
-      OpenMPexec & exec = * OpenMPexec::get_thread_omp();
-
-      typename Reduce::reference_type update = Reduce::init( functor , exec.scratch_reduce() );
-
-      for ( typename Policy::member_type member( exec , policy , team_shmem_size ); member.valid() ; member.next() ) {
-        functor( member , update );
-      }
-    }
-/* END #pragma omp parallel */
-
-    {
-      const pointer_type ptr = pointer_type( OpenMPexec::pool_rev(0)->scratch_reduce() );
-
-      for ( int i = 1 ; i < OpenMPexec::pool_size() ; ++i ) {
-        Reduce::join( functor , ptr , OpenMPexec::pool_rev(i)->scratch_reduce() );
-      }
-
-      Reduce::final( functor , ptr );
-    }
-  }
-
-  template< class ViewType >
-  inline
-  ParallelReduce( const FunctorType  & functor ,
-                  const Policy       & policy ,
-                  const ViewType     & result )
-  {
-    OpenMPexec::verify_is_process("Kokkos::OpenMP parallel_reduce");
-
-    const size_t team_reduce_size = Policy::member_type::team_reduce_size();
-    const size_t team_shmem_size  = FunctorTeamShmemSize< FunctorType >::value( functor , policy.team_size() );
-
-    OpenMPexec::resize_scratch( Reduce::value_size( functor ) , team_reduce_size + team_shmem_size );
-
-#pragma omp parallel
-    {
-      OpenMPexec & exec = * OpenMPexec::get_thread_omp();
-
-      typename Reduce::reference_type update = Reduce::init( functor , exec.scratch_reduce() );
-
-      for ( typename Policy::member_type member( exec , policy , team_shmem_size ); member.valid() ; member.next() ) {
-        functor( member , update );
-      }
-    }
-/* END #pragma omp parallel */
-
-    {
-      const pointer_type ptr = pointer_type( OpenMPexec::pool_rev(0)->scratch_reduce() );
-
-      for ( int i = 1 ; i < OpenMPexec::pool_size() ; ++i ) {
-        Reduce::join( functor , ptr , OpenMPexec::pool_rev(i)->scratch_reduce() );
-      }
-
-      Reduce::final( functor , ptr );
-
-      const int n = Reduce::value_count( functor );
-
-      for ( int j = 0 ; j < n ; ++j ) { result.ptr_on_device()[j] = ptr[j] ; }
-    }
-  }
-
-  void wait() {}
-};
-
-} // namespace Impl
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#endif /* KOKKOS_OPENMP_PARALLEL_HPP */
-
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMPexec.cpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMPexec.cpp
deleted file mode 100644
index 3376cd16f8..0000000000
--- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMPexec.cpp
+++ /dev/null
@@ -1,352 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#include <stdio.h>
-#include <limits>
-#include <iostream>
-#include <Kokkos_OpenMP.hpp>
-#include <Kokkos_hwloc.hpp>
-#include <impl/Kokkos_Error.hpp>
-#include <iostream>
-
-#ifdef KOKKOS_HAVE_OPENMP
-
-namespace Kokkos {
-namespace Impl {
-namespace {
-
-KOKKOS_INLINE_FUNCTION
-int kokkos_omp_in_parallel();
-
-int kokkos_omp_in_critical_region = ( Kokkos::HostSpace::register_in_parallel( kokkos_omp_in_parallel ) , 0 );
-
-KOKKOS_INLINE_FUNCTION
-int kokkos_omp_in_parallel()
-{
-#ifndef __CUDA_ARCH__
-  return omp_in_parallel() && ! kokkos_omp_in_critical_region ;
-#else
-  return 0;
-#endif
-}
-
-bool s_using_hwloc = false;
-
-} // namespace
-} // namespace Impl
-} // namespace Kokkos
-
-
-namespace Kokkos {
-namespace Impl {
-
-int OpenMPexec::m_map_rank[ OpenMPexec::MAX_THREAD_COUNT ] = { 0 };
-
-int OpenMPexec::m_pool_topo[ 4 ] = { 0 };
-
-OpenMPexec * OpenMPexec::m_pool[ OpenMPexec::MAX_THREAD_COUNT ] = { 0 };
-
-void OpenMPexec::verify_is_process( const char * const label )
-{
-  if ( omp_in_parallel() ) {
-    std::string msg( label );
-    msg.append( " ERROR: in parallel" );
-    Kokkos::Impl::throw_runtime_exception( msg );
-  }
-}
-
-void OpenMPexec::verify_initialized( const char * const label )
-{
-  if ( 0 == m_pool[0] ) {
-    std::string msg( label );
-    msg.append( " ERROR: not initialized" );
-    Kokkos::Impl::throw_runtime_exception( msg );
-  }
-}
-
-void OpenMPexec::clear_scratch()
-{
-#pragma omp parallel
-  {
-    const int rank_rev = m_map_rank[ omp_get_thread_num() ];
-
-#pragma omp critical
-    {
-      kokkos_omp_in_critical_region = 1 ;
-
-      m_pool[ rank_rev ]->~OpenMPexec();
-      HostSpace::decrement( m_pool[ rank_rev ] );
-      m_pool[ rank_rev ] = 0 ;
-
-      kokkos_omp_in_critical_region = 0 ;
-    }
-/* END #pragma omp critical */
-  }
-/* END #pragma omp parallel */
-}
-
-void OpenMPexec::resize_scratch( size_t reduce_size , size_t thread_size )
-{
-  enum { ALIGN_MASK = Kokkos::Impl::MEMORY_ALIGNMENT - 1 };
-  enum { ALLOC_EXEC = ( sizeof(OpenMPexec) + ALIGN_MASK ) & ~ALIGN_MASK };
-
-  const size_t old_reduce_size = m_pool[0] ? m_pool[0]->m_scratch_reduce_end : 0 ;
-  const size_t old_thread_size = m_pool[0] ? m_pool[0]->m_scratch_thread_end - m_pool[0]->m_scratch_reduce_end : 0 ;
-
-  reduce_size = ( reduce_size + ALIGN_MASK ) & ~ALIGN_MASK ;
-  thread_size = ( thread_size + ALIGN_MASK ) & ~ALIGN_MASK ;
-
-  // Requesting allocation and old allocation is too small:
-
-  const bool allocate = ( old_reduce_size < reduce_size ) ||
-                        ( old_thread_size < thread_size );
-
-  if ( allocate ) {
-    if ( reduce_size < old_reduce_size ) { reduce_size = old_reduce_size ; }
-    if ( thread_size < old_thread_size ) { thread_size = old_thread_size ; }
-  }
-
-  const size_t alloc_size = allocate ? ALLOC_EXEC + reduce_size + thread_size : 0 ;
-  const int    pool_size  = m_pool_topo[0] ;
-
-  if ( allocate ) {
-
-    clear_scratch();
-
-#pragma omp parallel
-    {
-      const int rank_rev = m_map_rank[ omp_get_thread_num() ];
-      const int rank     = pool_size - ( rank_rev + 1 );
-
-#pragma omp critical
-      {
-        kokkos_omp_in_critical_region = 1 ;
-
-        m_pool[ rank_rev ] =
-          (OpenMPexec *) HostSpace::allocate( "openmp_scratch" , typeid(unsigned char) , 1 , alloc_size );
-        new( m_pool[ rank_rev ] ) OpenMPexec( rank , ALLOC_EXEC , reduce_size , thread_size );
-
-        kokkos_omp_in_critical_region = 0 ;
-      }
-/* END #pragma omp critical */
-    }
-/* END #pragma omp parallel */
-  }
-}
-
-} // namespace Impl
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-
-//----------------------------------------------------------------------------
-
-int OpenMP::is_initialized()
-{ return 0 != Impl::OpenMPexec::m_pool[0]; }
-
-void OpenMP::initialize( unsigned thread_count ,
-                         unsigned use_numa_count ,
-                         unsigned use_cores_per_numa )
-{
-  if(thread_count==0) thread_count = omp_get_max_threads();
-  const bool is_initialized = 0 != Impl::OpenMPexec::m_pool[0] ;
-
-  bool thread_spawn_failed = false ;
-
-  if ( ! is_initialized ) {
-
-    // Use hwloc thread pinning if concerned with locality.
-    // If spreading threads across multiple NUMA regions.
-    // If hyperthreading is enabled.
-    Impl::s_using_hwloc = hwloc::available() && (
-                            ( 1 < Kokkos::hwloc::get_available_numa_count() ) ||
-                            ( 1 < Kokkos::hwloc::get_available_threads_per_core() ) );
-
-    std::pair<unsigned,unsigned> threads_coord[ Impl::OpenMPexec::MAX_THREAD_COUNT ];
-
-    if(Impl::s_using_hwloc)
-      hwloc::thread_mapping( "Kokkos::OpenMP::initialize" ,
-                           false /* do not allow asynchronous */ ,
-                           thread_count ,
-                           use_numa_count ,
-                           use_cores_per_numa ,
-                           threads_coord );
-
-    // Spawn threads:
-
-    omp_set_num_threads( thread_count );
-
-    // Verify OMP interaction:
-    if ( int(thread_count) != omp_get_max_threads() ) {
-      thread_spawn_failed = true ;
-    }
-
-    // Verify spawning and bind threads:
-#pragma omp parallel
-    {
-#pragma omp critical
-      {
-        if ( int(thread_count) != omp_get_num_threads() ) {
-          thread_spawn_failed = true ;
-        }
-
-        // Call to 'bind_this_thread' is not thread safe so place this whole block in a critical region.
-        // Call to 'new' may not be thread safe as well.
-
-        // Reverse the rank for threads so that the scan operation reduces to the highest rank thread.
-
-        const unsigned omp_rank    = omp_get_thread_num();
-        const unsigned thread_r    = Impl::s_using_hwloc ? Kokkos::hwloc::bind_this_thread( thread_count , threads_coord ) : omp_rank ;
-
-        Impl::OpenMPexec::m_map_rank[ omp_rank ] = thread_r ;
-      }
-/* END #pragma omp critical */
-    }
-/* END #pragma omp parallel */
-
-    if ( ! thread_spawn_failed ) {
-      Impl::OpenMPexec::m_pool_topo[0] = thread_count ;
-      Impl::OpenMPexec::m_pool_topo[1] = Impl::s_using_hwloc ? thread_count / use_numa_count : thread_count;
-      Impl::OpenMPexec::m_pool_topo[2] = Impl::s_using_hwloc ? thread_count / ( use_numa_count * use_cores_per_numa ) : 1;
-
-      Impl::OpenMPexec::resize_scratch( 1024 , 1024 );
-    }
-  }
-
-  if ( is_initialized || thread_spawn_failed ) {
-    std::string msg("Kokkos::OpenMP::initialize ERROR");
-
-    if ( is_initialized ) { msg.append(" : already initialized"); }
-    if ( thread_spawn_failed ) { msg.append(" : failed spawning threads"); }
-
-    Kokkos::Impl::throw_runtime_exception(msg);
-  }
-}
-
-//----------------------------------------------------------------------------
-
-void OpenMP::finalize()
-{
-  Impl::OpenMPexec::verify_initialized( "OpenMP::finalize" );
-  Impl::OpenMPexec::verify_is_process( "OpenMP::finalize" );
-
-  Impl::OpenMPexec::clear_scratch();
-
-  Impl::OpenMPexec::m_pool_topo[0] = 0 ;
-  Impl::OpenMPexec::m_pool_topo[1] = 0 ;
-  Impl::OpenMPexec::m_pool_topo[2] = 0 ;
-
-  omp_set_num_threads(0);
-
-  if ( Impl::s_using_hwloc ) {
-    hwloc::unbind_this_thread();
-  }
-}
-
-//----------------------------------------------------------------------------
-
-void OpenMP::print_configuration( std::ostream & s , const bool detail )
-{
-  Impl::OpenMPexec::verify_is_process( "OpenMP::print_configuration" );
-
-  s << "Kokkos::OpenMP" ;
-
-#if defined( KOKKOS_HAVE_OPENMP )
-  s << " KOKKOS_HAVE_OPENMP" ;
-#endif
-#if defined( KOKKOS_HAVE_HWLOC )
-
-  const unsigned numa_count       = Kokkos::hwloc::get_available_numa_count();
-  const unsigned cores_per_numa   = Kokkos::hwloc::get_available_cores_per_numa();
-  const unsigned threads_per_core = Kokkos::hwloc::get_available_threads_per_core();
-
-  s << " hwloc[" << numa_count << "x" << cores_per_numa << "x" << threads_per_core << "]"
-    << " hwloc_binding_" << ( Impl::s_using_hwloc ? "enabled" : "disabled" )
-    ;
-#endif
-
-  const bool is_initialized = 0 != Impl::OpenMPexec::m_pool[0] ;
-
-  if ( is_initialized ) {
-    const int numa_count      = Kokkos::Impl::OpenMPexec::m_pool_topo[0] / Kokkos::Impl::OpenMPexec::m_pool_topo[1] ;
-    const int core_per_numa   = Kokkos::Impl::OpenMPexec::m_pool_topo[1] / Kokkos::Impl::OpenMPexec::m_pool_topo[2] ;
-    const int thread_per_core = Kokkos::Impl::OpenMPexec::m_pool_topo[2] ;
-
-    s << " thread_pool_topology[ " << numa_count
-      << " x " << core_per_numa
-      << " x " << thread_per_core
-      << " ]"
-      << std::endl ;
-
-    if ( detail ) {
-      std::vector< std::pair<unsigned,unsigned> > coord( Kokkos::Impl::OpenMPexec::m_pool_topo[0] );
-
-#pragma omp parallel
-      {
-#pragma omp critical
-        {
-          coord[ omp_get_thread_num() ] = hwloc::get_this_thread_coordinate();
-        }
-/* END #pragma omp critical */
-      }
-/* END #pragma omp parallel */
-
-      for ( unsigned i = 0 ; i < coord.size() ; ++i ) {
-        s << "  thread omp_rank[" << i << "]"
-          << " kokkos_rank[" << Impl::OpenMPexec::m_map_rank[ i ] << "]"
-          << " hwloc_coord[" << coord[i].first << "." << coord[i].second << "]"
-          << std::endl ;
-      }
-    }
-  }
-  else {
-    s << " not initialized" << std::endl ;
-  }
-}
-
-} // namespace Kokkos
-
-#endif //KOKKOS_HAVE_OPENMP
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMPexec.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMPexec.hpp
deleted file mode 100644
index fa27437410..0000000000
--- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMPexec.hpp
+++ /dev/null
@@ -1,426 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_OPENMPEXEC_HPP
-#define KOKKOS_OPENMPEXEC_HPP
-
-#include <impl/Kokkos_Traits.hpp>
-#include <impl/Kokkos_spinwait.hpp>
-
-#include <Kokkos_Atomic.hpp>
-
-namespace Kokkos {
-namespace Impl {
-
-//----------------------------------------------------------------------------
-/** \brief  Data for OpenMP thread execution */
-
-class OpenMPexec {
-public:
-
-  enum { MAX_THREAD_COUNT = 4096 };
-
-private:
-
-  static int          m_pool_topo[ 4 ];
-  static int          m_map_rank[ MAX_THREAD_COUNT ];
-  static OpenMPexec * m_pool[ MAX_THREAD_COUNT ]; // Indexed by: m_pool_rank_rev
-
-  friend class Kokkos::OpenMP ;
-
-  int const  m_pool_rank ;
-  int const  m_pool_rank_rev ;
-  int const  m_scratch_exec_end ;
-  int const  m_scratch_reduce_end ;
-  int const  m_scratch_thread_end ;
-
-  int volatile  m_barrier_state ;
-
-  OpenMPexec();
-  OpenMPexec( const OpenMPexec & );
-  OpenMPexec & operator = ( const OpenMPexec & );
-
-  static void clear_scratch();
-
-public:
-
-  // Topology of a cache coherent thread pool:
-  //   TOTAL = NUMA x GRAIN
-  //   pool_size( depth = 0 )
-  //   pool_size(0) = total number of threads
-  //   pool_size(1) = number of threads per NUMA
-  //   pool_size(2) = number of threads sharing finest grain memory hierarchy
-
-  inline static
-  int pool_size( int depth = 0 ) { return m_pool_topo[ depth ]; }
-
-  inline static
-  OpenMPexec * pool_rev( int pool_rank_rev ) { return m_pool[ pool_rank_rev ]; }
-
-  inline int pool_rank() const { return m_pool_rank ; }
-  inline int pool_rank_rev() const { return m_pool_rank_rev ; }
-
-  inline void * scratch_reduce() const { return ((char *) this) + m_scratch_exec_end ; }
-  inline void * scratch_thread() const { return ((char *) this) + m_scratch_reduce_end ; }
-
-  inline
-  void state_wait( int state )
-    { Impl::spinwait( m_barrier_state , state ); }
-
-  inline
-  void state_set( int state ) { m_barrier_state = state ; }
-
-  ~OpenMPexec() {}
-
-  OpenMPexec( const int poolRank 
-            , const int scratch_exec_size
-            , const int scratch_reduce_size
-            , const int scratch_thread_size )
-    : m_pool_rank( poolRank )
-    , m_pool_rank_rev( pool_size() - ( poolRank + 1 ) )
-    , m_scratch_exec_end( scratch_exec_size )
-    , m_scratch_reduce_end( m_scratch_exec_end   + scratch_reduce_size )
-    , m_scratch_thread_end( m_scratch_reduce_end + scratch_thread_size )
-    , m_barrier_state(0)
-    {}
-
-  static void finalize();
-
-  static void initialize( const unsigned  team_count ,
-                          const unsigned threads_per_team ,
-                          const unsigned numa_count ,
-                          const unsigned cores_per_numa );
-
-  static void verify_is_process( const char * const );
-  static void verify_initialized( const char * const );
-
-  static void resize_scratch( size_t reduce_size , size_t thread_size );
-
-  inline static
-  OpenMPexec * get_thread_omp() { return m_pool[ m_map_rank[ omp_get_thread_num() ] ]; }
-};
-
-} // namespace Impl
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-class OpenMPexecTeamMember {
-private:
-
-  enum { TEAM_REDUCE_SIZE = 16 };
-
-  /** \brief  Thread states for team synchronization */
-  enum { Active = 0 , Rendezvous = 1 };
-
-  typedef Kokkos::OpenMP                         execution_space ;
-  typedef execution_space::scratch_memory_space  scratch_memory_space ;
-
-  Impl::OpenMPexec    & m_exec ;
-  scratch_memory_space  m_team_shared ;
-  int                   m_team_shmem ;
-  int                   m_team_base_rev ;
-  int                   m_team_rank_rev ;
-  int                   m_team_rank ;
-  int                   m_team_size ;
-  int                   m_league_rank ;
-  int                   m_league_end ;
-  int                   m_league_size ;
-
-  // Fan-in team threads, root of the fan-in which does not block returns true
-  inline
-  bool team_fan_in() const
-    {
-      for ( int n = 1 , j ; ( ( j = m_team_rank_rev + n ) < m_team_size ) && ! ( m_team_rank_rev & n ) ; n <<= 1 ) {
-        m_exec.pool_rev( m_team_base_rev + j )->state_wait( Active );
-      }
-
-      if ( m_team_rank_rev ) {
-        m_exec.state_set( Rendezvous );
-        m_exec.state_wait( Rendezvous );
-      }
-
-      return 0 == m_team_rank_rev ;
-    }
-
-  inline
-  void team_fan_out() const
-    {
-      for ( int n = 1 , j ; ( ( j = m_team_rank_rev + n ) < m_team_size ) && ! ( m_team_rank_rev & n ) ; n <<= 1 ) {
-        m_exec.pool_rev( m_team_base_rev + j )->state_set( Active );
-      }
-    }
-
-public:
-
-  inline
-  const execution_space::scratch_memory_space & team_shmem() const
-    { return m_team_shared ; }
-
-  KOKKOS_INLINE_FUNCTION int league_rank() const { return m_league_rank ; }
-  KOKKOS_INLINE_FUNCTION int league_size() const { return m_league_size ; }
-  KOKKOS_INLINE_FUNCTION int team_rank() const { return m_team_rank ; }
-  KOKKOS_INLINE_FUNCTION int team_size() const { return m_team_size ; }
-
-  inline void team_barrier() const
-    {
-      if ( 1 < m_team_size ) {
-        team_fan_in();
-        team_fan_out();
-      }
-    }
-
-  /** \brief  Intra-team exclusive prefix sum with team_rank() ordering
-   *          with intra-team non-deterministic ordering accumulation.
-   *
-   *  The global inter-team accumulation value will, at the end of the
-   *  league's parallel execution, be the scan's total.
-   *  Parallel execution ordering of the league's teams is non-deterministic.
-   *  As such the base value for each team's scan operation is similarly
-   *  non-deterministic.
-   */
-  template< typename ArgType >
-  inline ArgType team_scan( const ArgType & value , ArgType * const global_accum ) const
-    {
-      // Make sure there is enough scratch space:
-      typedef typename if_c< sizeof(ArgType) < TEAM_REDUCE_SIZE , ArgType , void >::type type ;
-
-      volatile type * const work_value  = ((type*) m_exec.scratch_thread());
-
-      *work_value = value ;
-
-      memory_fence();
-
-      if ( team_fan_in() ) {
-        // The last thread to synchronize returns true, all other threads wait for team_fan_out()
-        // m_team_base[0]                 == highest ranking team member
-        // m_team_base[ m_team_size - 1 ] == lowest ranking team member
-        //
-        // 1) copy from lower to higher rank, initialize lowest rank to zero
-        // 2) prefix sum from lowest to highest rank, skipping lowest rank
-
-        type accum = 0 ;
-
-        if ( global_accum ) {
-          for ( int i = m_team_size ; i-- ; ) {
-            type & val = *((type*) m_exec.pool_rev( m_team_base_rev + i )->scratch_thread());
-            accum += val ;
-          }
-          accum = atomic_fetch_add( global_accum , accum );
-        }
-
-        for ( int i = m_team_size ; i-- ; ) {
-          type & val = *((type*) m_exec.pool_rev( m_team_base_rev + i )->scratch_thread());
-          const type offset = accum ;  
-          accum += val ;
-          val = offset ;
-        }
-
-        memory_fence();
-      }
-
-      team_fan_out();
-
-      return *work_value ;
-    }
-
-  /** \brief  Intra-team exclusive prefix sum with team_rank() ordering.
-   *
-   *  The highest rank thread can compute the reduction total as
-   *    reduction_total = dev.team_scan( value ) + value ;
-   */
-  template< typename Type >
-  inline Type team_scan( const Type & value ) const
-    { return this-> template team_scan<Type>( value , 0 ); }
-
-  //----------------------------------------
-  // Private for the driver
-
-private:
-
-  typedef execution_space::scratch_memory_space space ;
-
-public:
-
-  template< class WorkArgTag >
-  inline
-  OpenMPexecTeamMember( Impl::OpenMPexec & exec
-                      , const TeamPolicy< execution_space , WorkArgTag > & team
-                      , const int shmem_size
-                      )
-    : m_exec( exec )
-    , m_team_shared(0,0)
-    , m_team_shmem( shmem_size )
-    , m_team_base_rev(0)
-    , m_team_rank_rev(0)
-    , m_team_rank(0)
-    , m_team_size( team.team_size() )
-    , m_league_rank(0)
-    , m_league_end(0)
-    , m_league_size( team.league_size() )
-    {
-      const int pool_rank_rev        = m_exec.pool_rank_rev();
-      const int pool_team_rank_rev   = pool_rank_rev % team.team_alloc();
-      const int pool_league_rank_rev = pool_rank_rev / team.team_alloc();
-      const int league_iter_end      = team.league_size() - pool_league_rank_rev * team.team_iter();
-
-      if ( pool_team_rank_rev < m_team_size && 0 < league_iter_end ) {
-        m_team_base_rev  = team.team_alloc() * pool_league_rank_rev ;
-        m_team_rank_rev  = pool_team_rank_rev ;
-        m_team_rank      = m_team_size - ( m_team_rank_rev + 1 );
-        m_league_end     = league_iter_end ;
-        m_league_rank    = league_iter_end > team.team_iter() ? league_iter_end - team.team_iter() : 0 ;
-        new( (void*) &m_team_shared ) space( ( (char*) m_exec.pool_rev(m_team_base_rev)->scratch_thread() ) + TEAM_REDUCE_SIZE , m_team_shmem );
-      }
-    }
-
-  bool valid() const
-    { return m_league_rank < m_league_end ; }
-
-  void next()
-    {
-      if ( ++m_league_rank < m_league_end ) {
-        team_barrier();
-        new( (void*) &m_team_shared ) space( ( (char*) m_exec.pool_rev(m_team_base_rev)->scratch_thread() ) + TEAM_REDUCE_SIZE , m_team_shmem );
-      }
-    }
-
-  static inline int team_reduce_size() { return TEAM_REDUCE_SIZE ; }
-};
-
-} // namespace Impl
-} // namespace Kokkos
-
-namespace Kokkos {
-
-template < class WorkArgTag >
-class TeamPolicy< Kokkos::OpenMP , WorkArgTag > {
-public:
-
-  typedef Impl::ExecutionPolicyTag   kokkos_tag ;      ///< Concept tag
-  typedef Kokkos::OpenMP             execution_space ; ///< Execution space
-
-private:
-
-  int m_league_size ;
-  int m_team_size ;
-  int m_team_alloc ;
-  int m_team_iter ;
-
-  inline void init( const int league_size_request
-                  , const int team_size_request )
-    {
-      const int pool_size  = execution_space::thread_pool_size(0);
-      const int team_max   = execution_space::thread_pool_size(1);
-      const int team_grain = execution_space::thread_pool_size(2);
-
-      m_league_size = league_size_request ;
-
-      m_team_size = team_size_request < team_max ?
-                    team_size_request : team_max ;
-
-      // Round team size up to a multiple of 'team_gain'
-      const int team_size_grain = team_grain * ( ( m_team_size + team_grain - 1 ) / team_grain );
-      const int team_count      = pool_size / team_size_grain ;
-
-      // Constraint : pool_size = m_team_alloc * team_count
-      m_team_alloc = pool_size / team_count ;
-
-      // Maxumum number of iterations each team will take:
-      m_team_iter  = ( m_league_size + team_count - 1 ) / team_count ;
-    }
-
-public:
-
-  inline int team_size()   const { return m_team_size ; }
-  inline int league_size() const { return m_league_size ; }
-
-  /** \brief  Specify league size, request team size */
-  TeamPolicy( execution_space & , int league_size_request , int team_size_request )
-    { init( league_size_request , team_size_request ); }
-
-  TeamPolicy( int league_size_request , int team_size_request )
-    { init( league_size_request , team_size_request ); }
-
-  template< class FunctorType >
-  inline static
-  int team_size_max( const FunctorType & )
-    { return execution_space::thread_pool_size(1); }
-
-  inline int team_alloc() const { return m_team_alloc ; }
-  inline int team_iter()  const { return m_team_iter ; }
-
-  typedef Impl::OpenMPexecTeamMember member_type ;
-};
-
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-
-inline
-int OpenMP::thread_pool_size( int depth )
-{
-  return Impl::OpenMPexec::pool_size(depth);
-}
-
-KOKKOS_INLINE_FUNCTION
-int OpenMP::thread_pool_rank()
-{
-#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
-  return Impl::OpenMPexec::m_map_rank[ omp_get_thread_num() ];
-#else
-  return -1 ;
-#endif
-}
-
-} // namespace Kokkos
-
-#endif /* #ifndef KOKKOS_OPENMPEXEC_HPP */
-
diff --git a/lib/kokkos/core/src/Qthread/Kokkos_QthreadExec.cpp b/lib/kokkos/core/src/Qthread/Kokkos_QthreadExec.cpp
deleted file mode 100644
index 94ba051b36..0000000000
--- a/lib/kokkos/core/src/Qthread/Kokkos_QthreadExec.cpp
+++ /dev/null
@@ -1,397 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#include <Kokkos_Macros.hpp>
-
-#if defined( KOKKOS_HAVE_QTHREAD )
-
-#include <stdio.h>
-#include <stdlib.h>
-#include <iostream>
-#include <sstream>
-#include <utility>
-#include <Kokkos_Qthread.hpp>
-#include <Kokkos_Atomic.hpp>
-#include <impl/Kokkos_Error.hpp>
-
-#define QTHREAD_LOCAL_PRIORITY
-
-#include <qthread/qthread.h>
-
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-namespace {
-
-enum { MAXIMUM_QTHREAD_WORKERS = 1024 };
-
-/** s_exec is indexed by the reverse rank of the workers
- *  for faster fan-in / fan-out lookups
- *  [ n - 1 , n - 2 , ... , 0 ]
- */
-QthreadExec * s_exec[ MAXIMUM_QTHREAD_WORKERS ];
-
-int  s_number_shepherds            = 0 ;
-int  s_number_workers_per_shepherd = 0 ;
-int  s_number_workers              = 0 ;
-
-inline
-QthreadExec ** worker_exec()
-{
-  return s_exec + s_number_workers - ( qthread_shep() * s_number_workers_per_shepherd + qthread_worker_local(NULL) + 1 );
-}
-
-const int s_base_size = QthreadExec::align_alloc( sizeof(QthreadExec) );
-
-int s_worker_reduce_end   = 0 ; /* End of worker reduction memory    */
-int s_worker_shared_end   = 0 ; /* Total of worker scratch memory    */
-int s_worker_shared_begin = 0 ; /* Beginning of worker shared memory */
-
-QthreadExecFunctionPointer s_active_function = 0 ;
-const void               * s_active_function_arg = 0 ;
-
-} /* namespace */
-} /* namespace Impl */
-} /* namespace Kokkos */
-
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-
-void Qthread::initialize( int thread_count )
-{
-  // Environment variable: QTHREAD_NUM_SHEPHERDS
-  // Environment variable: QTHREAD_NUM_WORKERS_PER_SHEP
-  // Environment variable: QTHREAD_HWPAR
-
-  {
-    char buffer[256];
-    snprintf(buffer,sizeof(buffer),"QTHREAD_HWPAR=%d",thread_count);
-    putenv(buffer);
-  }
-
-  const bool ok_init = ( QTHREAD_SUCCESS == qthread_initialize() ) &&
-                       ( thread_count    == qthread_num_shepherds() * qthread_num_workers_local(NO_SHEPHERD) ) &&
-                       ( thread_count    == qthread_num_workers() );
-
-  bool ok_symmetry = true ;
-
-  if ( ok_init ) {
-    Impl::s_number_shepherds            = qthread_num_shepherds();
-    Impl::s_number_workers_per_shepherd = qthread_num_workers_local(NO_SHEPHERD);
-    Impl::s_number_workers              = Impl::s_number_shepherds * Impl::s_number_workers_per_shepherd ;
-
-    for ( int i = 0 ; ok_symmetry && i < Impl::s_number_shepherds ; ++i ) {
-      ok_symmetry = ( Impl::s_number_workers_per_shepherd == qthread_num_workers_local(i) );
-    }
-  }
-
-  if ( ! ok_init || ! ok_symmetry ) {
-    std::ostringstream msg ;
-
-    msg << "Kokkos::Qthread::initialize(" << thread_count << ") FAILED" ;
-    msg << " : qthread_num_shepherds = " << qthread_num_shepherds();
-    msg << " : qthread_num_workers_per_shepherd = " << qthread_num_workers_local(NO_SHEPHERD);
-    msg << " : qthread_num_workers = " << qthread_num_workers();
-
-    if ( ! ok_symmetry ) {
-      msg << " : qthread_num_workers_local = {" ;
-      for ( int i = 0 ; i < Impl::s_number_shepherds ; ++i ) {
-        msg << " " << qthread_num_workers_local(i) ;
-      }
-      msg << " }" ;
-    }
-
-    Impl::s_number_workers   = 0 ;
-    Impl::s_number_shepherds = 0 ;
-    Impl::s_number_workers_per_shepherd = 0 ;
-
-    if ( ok_init ) { qthread_finalize(); }
-
-    Kokkos::Impl::throw_runtime_exception( msg.str() );
-  }
-
-  Impl::QthreadExec::resize_worker_scratch( 256 , 256 );
-}
-
-void Qthread::finalize()
-{
-  Impl::QthreadExec::clear_workers();
-
-  if ( Impl::s_number_workers ) {
-    qthread_finalize();
-  }
-
-  Impl::s_number_workers    = 0 ;
-  Impl::s_number_shepherds  = 0 ;
-  Impl::s_number_workers_per_shepherd = 0 ;
-}
-
-void Qthread::print_configuration( std::ostream & s , const bool detail )
-{
-  s << "Kokkos::Qthread {"
-    << " num_shepherds(" << Impl::s_number_shepherds << ")"
-    << " num_workers_per_shepherd(" << Impl::s_number_workers_per_shepherd << ")"
-    << " }" << std::endl ;
-}
-
-Qthread & Qthread::instance( int )
-{
-  static Impl::QthreadExec * e = 0 ;
-  static Qthread q( *e );
-  return q ;
-}
-
-void Qthread::fence()
-{
-}
-
-int Qthread::team_recommended()
-{ return Impl::s_number_workers_per_shepherd ; }
-
-int Qthread::team_max()
-{ return Impl::s_number_workers_per_shepherd ; }
-
-void * Qthread::get_shmem( const int size ) const
-{
-  enum { WORD_MASK = sizeof(int) - 1 }; // Round to word size
-
-  // Root worker for the shepherd
-
-  const int offset = m_exec.m_shared_iter ;
-
-  m_exec.m_shared_iter += ( size + WORD_MASK ) & ~WORD_MASK ;
-
-  if ( Impl::s_worker_shared_end < m_exec.m_shared_iter ) {
-    Kokkos::Impl::throw_runtime_exception( std::string("QthreadExec::get_shmem FAILED : exceeded shared memory size" ) );
-  }
-
-  return ((unsigned char *) (**m_exec.m_shepherd_base).m_scratch_alloc ) + offset ;
-}
-
-int Qthread::shepherd_size() const { return Impl::s_number_shepherds ; }
-int Qthread::shepherd_worker_size() const { return Impl::s_number_workers_per_shepherd ; }
-
-} /* namespace Kokkos */
-
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-namespace {
-
-aligned_t driver_exec_all( void * arg )
-{
-  (*s_active_function)( ** worker_exec() , s_active_function_arg );
-
-  return 0 ;
-}
-
-aligned_t driver_resize_worker_scratch( void * arg )
-{
-  static volatile int lock_begin = 0 ;
-  static volatile int lock_end   = 0 ;
-
-  QthreadExec ** const exec = worker_exec();
-
-  //----------------------------------------
-  // Serialize allocation for thread safety
-
-  while ( ! atomic_compare_exchange_strong( & lock_begin , 0 , 1 ) ); // Spin wait to claim lock
-
-  const bool ok = 0 == *exec ;
-
-  if ( ok ) { *exec = (QthreadExec *) malloc( s_base_size + s_worker_shared_end ); }
-
-  lock_begin = 0 ; // release lock
-
-  if ( ok ) { new( *exec ) QthreadExec(); }
-
-  //----------------------------------------
-  // Wait for all calls to complete to insure that each worker has executed.
-
-  if ( s_number_workers == 1 + atomic_fetch_add( & lock_end , 1 ) ) { lock_end = 0 ; }
-
-  while ( lock_end );
-
-  //----------------------------------------
-
-  return 0 ;
-}
-
-void verify_is_process( const char * const label , bool not_active = false )
-{
-  const bool not_process = 0 != qthread_shep() || 0 != qthread_worker_local(NULL);
-  const bool is_active   = not_active && ( s_active_function || s_active_function_arg );
-
-  if ( not_process || is_active ) {
-    std::string msg( label );
-    msg.append( " : FAILED" );
-    if ( not_process ) msg.append(" : not called by main process");
-    if ( is_active )   msg.append(" : parallel execution in progress");
-    Kokkos::Impl::throw_runtime_exception( msg );
-  }
-}
-
-}
-
-QthreadExec::QthreadExec()
-{
-  const int shepherd_rank        = qthread_shep();
-  const int shepherd_worker_rank = qthread_worker_local(NULL);
-  const int worker_rank          = shepherd_rank * s_number_workers_per_shepherd + shepherd_worker_rank ;
-
-  m_worker_base          = s_exec ;
-  m_shepherd_base        = s_exec + s_number_workers_per_shepherd * ( ( s_number_shepherds - ( shepherd_rank + 1 ) ) );
-  m_scratch_alloc        = ( (unsigned char *) this ) + s_base_size ;
-  m_reduce_end           = s_worker_reduce_end ;
-  m_shared_iter          = s_worker_shared_begin ;
-  m_shepherd_rank        = shepherd_rank ;
-  m_shepherd_size        = s_number_shepherds ;
-  m_shepherd_worker_rank = shepherd_worker_rank ;
-  m_shepherd_worker_size = s_number_workers_per_shepherd ;
-  m_worker_rank          = worker_rank ;
-  m_worker_size          = s_number_workers ;
-  m_worker_state         = QthreadExec::Active ;
-}
-
-void QthreadExec::clear_workers()
-{
-  for ( int iwork = 0 ; iwork < s_number_workers ; ++iwork ) {
-    free( s_exec[iwork] );
-    s_exec[iwork] = 0 ;
-  }
-}
-
-void QthreadExec::shared_reset()
-{ m_shared_iter = s_worker_shared_begin ; }
-
-void QthreadExec::resize_worker_scratch( const int reduce_size , const int shared_size )
-{
-  const int exec_all_reduce_alloc = align_alloc( reduce_size );
-  const int shepherd_scan_alloc   = align_alloc( 8 );
-  const int shepherd_shared_end   = exec_all_reduce_alloc + shepherd_scan_alloc + align_alloc( shared_size );
-
-  if ( s_worker_reduce_end < exec_all_reduce_alloc ||
-       s_worker_shared_end < shepherd_shared_end ) {
-
-    // Clear current worker memory before allocating new worker memory
-    clear_workers();
-
-    // Increase the buffers to an aligned allocation
-    s_worker_reduce_end   = exec_all_reduce_alloc ;
-    s_worker_shared_begin = exec_all_reduce_alloc + shepherd_scan_alloc ;
-    s_worker_shared_end   = shepherd_shared_end ;
-
-    // Need to query which shepherd this main 'process' is running...
-
-    // Have each worker resize its memory for proper first-touch
-    for ( int jshep = 0 ; jshep < s_number_shepherds ; ++jshep ) {
-    for ( int i = jshep ? 0 : 1 ; i < s_number_workers_per_shepherd ; ++i ) {
-
-      // Unit tests hang with this call:
-      //
-      // qthread_fork_to_local_priority( driver_resize_workers , NULL , NULL , jshep );
-      //
-
-      qthread_fork_to( driver_resize_worker_scratch , NULL , NULL , jshep );
-    }}
-
-    driver_resize_worker_scratch( NULL );
-
-    // Verify all workers allocated
-
-    bool ok = true ;
-    for ( int iwork = 0 ; ok && iwork < s_number_workers ; ++iwork ) { ok = 0 != s_exec[iwork] ; }
-
-    if ( ! ok ) {
-      std::ostringstream msg ;
-      msg << "Kokkos::Impl::QthreadExec::resize : FAILED for workers {" ;
-      for ( int iwork = 0 ; iwork < s_number_workers ; ++iwork ) {
-         if ( 0 == s_exec[iwork] ) { msg << " " << ( s_number_workers - ( iwork + 1 ) ); }
-      }
-      msg << " }" ;
-      Kokkos::Impl::throw_runtime_exception( msg.str() );
-    }
-  }
-}
-
-void QthreadExec::exec_all( Qthread & , QthreadExecFunctionPointer func , const void * arg )
-{
-  verify_is_process("QthreadExec::exec_all(...)",true);
-
-  s_active_function     = func ;
-  s_active_function_arg = arg ;
-
-  // Need to query which shepherd this main 'process' is running...
-
-  for ( int jshep = 0 , iwork = 0 ; jshep < s_number_shepherds ; ++jshep ) {
-  for ( int i = jshep ? 0 : 1 ; i < s_number_workers_per_shepherd ; ++i , ++iwork ) {
-
-    // Unit tests hang with this call:
-    //
-    // qthread_fork_to_local_priority( driver_exec_all , NULL , NULL , jshep );
-    //
-
-    qthread_fork_to( driver_exec_all , NULL , NULL , jshep );
-  }}
-
-  driver_exec_all( NULL );
-
-  s_active_function     = 0 ;
-  s_active_function_arg = 0 ;
-}
-
-void * QthreadExec::exec_all_reduce_result()
-{
-  return s_exec[0]->m_scratch_alloc ;
-}
-
-} /* namespace Impl */
-} /* namespace Kokkos */
-
-//----------------------------------------------------------------------------
-
-#endif /* #if defined( KOKKOS_HAVE_QTHREAD ) */
-
diff --git a/lib/kokkos/core/src/Qthread/Kokkos_QthreadExec.hpp b/lib/kokkos/core/src/Qthread/Kokkos_QthreadExec.hpp
deleted file mode 100644
index 78280920a6..0000000000
--- a/lib/kokkos/core/src/Qthread/Kokkos_QthreadExec.hpp
+++ /dev/null
@@ -1,432 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_QTHREADEXEC_HPP
-#define KOKKOS_QTHREADEXEC_HPP
-
-#include <impl/Kokkos_spinwait.hpp>
-
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-//----------------------------------------------------------------------------
-
-class QthreadExec ;
-
-typedef void (*QthreadExecFunctionPointer)( QthreadExec & , const void * );
-
-class QthreadExec {
-private:
-
-  enum { Inactive = 0 , Active = 1 };
-
-  const QthreadExec * const * m_worker_base ;
-  const QthreadExec * const * m_shepherd_base ;
-
-  void  * m_scratch_alloc ;  ///< Scratch memory [ reduce , team , shared ]
-  int     m_reduce_end ;     ///< End of scratch reduction memory
-  int     m_shared_iter ;    ///< Iterator through scratch memory.
-
-  int     m_shepherd_rank ;
-  int     m_shepherd_size ;
-
-  int     m_shepherd_worker_rank ;
-  int     m_shepherd_worker_size ;
-
-  /*
-   *  m_worker_rank = m_shepherd_rank * m_shepherd_worker_size + m_shepherd_worker_rank
-   *  m_worker_size = m_shepherd_size * m_shepherd_worker_size
-   */
-  int     m_worker_rank ;
-  int     m_worker_size ;
-
-  int mutable volatile m_worker_state ;
-
-
-  friend class Kokkos::Qthread ;
-
-  ~QthreadExec();
-  QthreadExec( const QthreadExec & );
-  QthreadExec & operator = ( const QthreadExec & );
-
-public:
-
-  QthreadExec();
-
-  /** Execute the input function on all available Qthread workers */
-  static void exec_all( Qthread & , QthreadExecFunctionPointer , const void * );
-
-  //----------------------------------------
-  /** Barrier across all workers participating in the 'exec_all' */
-  void exec_all_barrier() const
-    {
-      const int rev_rank = m_worker_size - ( m_worker_rank + 1 );
-
-      int n , j ;
-
-      for ( n = 1 ; ( ! ( rev_rank & n ) ) && ( ( j = rev_rank + n ) < m_worker_size ) ; n <<= 1 ) {
-        Impl::spinwait( m_worker_base[j]->m_worker_state , QthreadExec::Active );
-      }
-
-      if ( rev_rank ) {
-        m_worker_state = QthreadExec::Inactive ;
-        Impl::spinwait( m_worker_state , QthreadExec::Inactive );
-      }
-    
-      for ( n = 1 ; ( ! ( rev_rank & n ) ) && ( ( j = rev_rank + n ) < m_worker_size ) ; n <<= 1 ) {
-        m_worker_base[j]->m_worker_state = QthreadExec::Active ;
-      }
-    }
-
-  /** Barrier across workers within the shepherd with rank < team_rank */
-  void shepherd_barrier( const int team_size ) const
-    {
-      if ( m_shepherd_worker_rank < team_size ) {
-
-        const int rev_rank = team_size - ( m_shepherd_worker_rank + 1 );
-
-        int n , j ;
-
-        for ( n = 1 ; ( ! ( rev_rank & n ) ) && ( ( j = rev_rank + n ) < team_size ) ; n <<= 1 ) {
-          Impl::spinwait( m_shepherd_base[j]->m_worker_state , QthreadExec::Active );
-        }
-
-        if ( rev_rank ) {
-          m_worker_state = QthreadExec::Inactive ;
-          Impl::spinwait( m_worker_state , QthreadExec::Inactive );
-        }
-    
-        for ( n = 1 ; ( ! ( rev_rank & n ) ) && ( ( j = rev_rank + n ) < team_size ) ; n <<= 1 ) {
-          m_shepherd_base[j]->m_worker_state = QthreadExec::Active ;
-        }
-      }
-    }
-
-  //----------------------------------------
-  /** Reduce across all workers participating in the 'exec_all' */
-  template< class FunctorType >
-  inline
-  void exec_all_reduce( const FunctorType & func ) const
-    {
-      typedef ReduceAdapter< FunctorType >  Reduce ;
-
-      const int rev_rank = m_worker_size - ( m_worker_rank + 1 );
-
-      int n , j ;
-
-      for ( n = 1 ; ( ! ( rev_rank & n ) ) && ( ( j = rev_rank + n ) < m_worker_size ) ; n <<= 1 ) {
-        const QthreadExec & fan = *m_worker_base[j];
-
-        Impl::spinwait( fan.m_worker_state , QthreadExec::Active );
-
-        Reduce::join( func , m_scratch_alloc , fan.m_scratch_alloc );
-      }
-
-      if ( rev_rank ) {
-        m_worker_state = QthreadExec::Inactive ;
-        Impl::spinwait( m_worker_state , QthreadExec::Inactive );
-      }
-    
-      for ( n = 1 ; ( ! ( rev_rank & n ) ) && ( ( j = rev_rank + n ) < m_worker_size ) ; n <<= 1 ) {
-        m_worker_base[j]->m_worker_state = QthreadExec::Active ;
-      }
-    }
-
-  //----------------------------------------
-  /** Scall across all workers participating in the 'exec_all' */
-  template< class FunctorType >
-  inline
-  void exec_all_scan( const FunctorType & func ) const
-    {
-      typedef ReduceAdapter< FunctorType >  Reduce ;
-
-      const int rev_rank = m_worker_size - ( m_worker_rank + 1 );
-
-      int n , j ;
-
-      for ( n = 1 ; ( ! ( rev_rank & n ) ) && ( ( j = rev_rank + n ) < m_worker_size ) ; n <<= 1 ) {
-        Impl::spinwait( m_worker_base[j]->m_worker_state , QthreadExec::Active );
-      }
-
-      if ( rev_rank ) {
-        m_worker_state = QthreadExec::Inactive ;
-        Impl::spinwait( m_worker_state , QthreadExec::Inactive );
-      }
-      else {
-        // Root thread scans across values before releasing threads
-        // Worker data is in reverse order, so m_worker_base[0] is the 
-        // highest ranking thread.
-
-        // Copy from lower ranking to higher ranking worker.
-        for ( int i = 1 ; i < n ; ++i ) {
-          Reduce::copy( func , m_worker_base[i-1]->m_scratch_alloc
-                             , m_worker_base[i]->m_scratch_alloc );
-        }
-
-        Reduce::init( func , m_worker_base[n-1]->m_scratch_alloc );
-
-        // Join from lower ranking to higher ranking worker.
-        // Value at m_worker_base[n-1] is zero so skip adding it to m_worker_base[n-2].
-        for ( int i = n - 1 ; --i ; ) {
-          Reduce::join( func , m_worker_base[i-1]->m_scratch_alloc
-                             , m_worker_base[i]->m_scratch_alloc );
-        }
-      }
-    
-      for ( n = 1 ; ( ! ( rev_rank & n ) ) && ( ( j = rev_rank + n ) < m_worker_size ) ; n <<= 1 ) {
-        m_worker_base[j]->m_worker_state = QthreadExec::Active ;
-      }
-    }
-
-  //----------------------------------------
-
-  template< class Type>
-  inline
-  volatile Type * shepherd_scan_value() const
-    { return (volatile Type*)(((unsigned char *) m_scratch_alloc) + m_reduce_end); }
-
-  template< class Type >
-  inline
-  Type shepherd_scan( const int team_size
-                    , const Type & value
-                    ,       Type * const global_value = 0 ) const
-    {
-      typedef volatile Type * pointer ;
-
-      *shepherd_scan_value<Type>() = value ;
-
-      const int rev_rank = team_size - ( m_shepherd_worker_rank + 1 );
-
-      int n , j ;
-
-      for ( n = 1 ; ( ! ( rev_rank & n ) ) && ( ( j = rev_rank + n ) < team_size ) ; n <<= 1 ) {
-        Impl::spinwait( m_shepherd_base[j]->m_worker_state , QthreadExec::Active );
-      }
-
-      if ( rev_rank ) {
-        m_worker_state = QthreadExec::Inactive ;
-        Impl::spinwait( m_worker_state , QthreadExec::Inactive );
-      }
-      else {
-        // Root thread scans across values before releasing threads
-        // Worker data is in reverse order, so m_shepherd_base[0] is the 
-        // highest ranking thread.
-
-        // Copy from lower ranking to higher ranking worker.
-
-        Type accum = * m_shepherd_base[0]->shepherd_scan_value<Type>();
-        for ( int i = 1 ; i < n ; ++i ) {
-          const Type tmp = * m_shepherd_base[i]->shepherd_scan_value<Type>();
-          accum += tmp ;
-          * m_shepherd_base[i-1]->shepherd_scan_value<Type>() = tmp ;
-        }
-
-        * m_shepherd_base[n-1]->shepherd_scan_value<Type>() =
-          global_value ? atomic_fetch_add( global_value , accum ) : 0 ;
-
-        // Join from lower ranking to higher ranking worker.
-        for ( int i = n ; --i ; ) {
-          * m_shepherd_base[i-1]->shepherd_scan_value<Type>() += * m_shepherd_base[i]->shepherd_scan_value<Type>();
-        }
-      }
-    
-      for ( n = 1 ; ( ! ( rev_rank & n ) ) && ( ( j = rev_rank + n ) < team_size ) ; n <<= 1 ) {
-        m_shepherd_base[j]->m_worker_state = QthreadExec::Active ;
-      }
-
-      return *shepherd_scan_value<Type>();
-    }
-
-  //----------------------------------------
-
-  static inline
-  int align_alloc( int size )
-    {
-      enum { ALLOC_GRAIN = 1 << 6 /* power of two, 64bytes */};
-      enum { ALLOC_GRAIN_MASK = ALLOC_GRAIN - 1 };
-      return ( size + ALLOC_GRAIN_MASK ) & ~ALLOC_GRAIN_MASK ;
-    }
-
-  void shared_reset();
-
-  void * exec_all_reduce_value() const { return m_scratch_alloc ; }
-
-  static void * exec_all_reduce_result();
-
-  static void resize_worker_scratch( const int reduce_size , const int shared_size );
-  static void clear_workers();
-
-  //----------------------------------------
-
-  inline int worker_rank() const { return m_worker_rank ; }
-  inline int worker_size() const { return m_worker_size ; }
-  inline int shepherd_worker_rank() const { return m_shepherd_worker_rank ; }
-  inline int shepherd_worker_size() const { return m_shepherd_worker_size ; }
-  inline int shepherd_rank() const { return m_shepherd_rank ; }
-  inline int shepherd_size() const { return m_shepherd_size ; }
-};
-
-} /* namespace Impl */
-} /* namespace Kokkos */
-
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-
-template< class WorkArgTag >
-class TeamPolicy< Kokkos::Qthread , WorkArgTag > {
-private:
-  const int m_league_size ;
-  const int m_team_size ;
-  const int m_shepherd_iter ;
-
-public:
-
-  typedef Impl::ExecutionPolicyTag  kokkos_tag ;
-  typedef Qthread                   execution_space ;
-
-
-  // One active team per shepherd
-  TeamPolicy( Kokkos::Qthread & q
-            , const int league_size
-            , const int team_size
-            )
-    : m_league_size( league_size )
-    , m_team_size( team_size < q.shepherd_worker_size()
-                 ? team_size : q.shepherd_worker_size() )
-    , m_shepherd_iter( ( league_size + q.shepherd_size() - 1 ) / q.shepherd_size() )
-    {
-    }
-
-  // One active team per shepherd
-  TeamPolicy( const int league_size
-            , const int team_size
-            )
-    : m_league_size( league_size )
-    , m_team_size( team_size < Qthread::instance().shepherd_worker_size()
-                 ? team_size : Qthread::instance().shepherd_worker_size() )
-    , m_shepherd_iter( ( league_size + Qthread::instance().shepherd_size() - 1 ) / Qthread::instance().shepherd_size() )
-    {
-    }
-
-  template< class FunctorType >
-  inline static
-  int team_size_max( const FunctorType & )
-    { return q.shepherd_worker_size(); }
-
-  class member_type {
-  private:
-          Impl::QthreadExec   & m_exec ;
-    const int                   m_team_size ;
-    const int                   m_team_rank ;
-    const int                   m_league_size ;
-    const int                   m_league_end ;
-          int                   m_league_rank ;
-
-  public:
-
-    KOKKOS_INLINE_FUNCTION
-    Kokkos::Qthread::scratch_memory_space team_shmem() const
-      { return Kokkos::Qthread::scratch_memory_space( m_exec ); }
-
-    KOKKOS_INLINE_FUNCTION int league_rank() const { return m_league_rank ; }
-    KOKKOS_INLINE_FUNCTION int league_size() const { return m_league_size ; }
-    KOKKOS_INLINE_FUNCTION int team_rank() const { return m_team_rank ; }
-    KOKKOS_INLINE_FUNCTION int team_size() const { return m_team_size ; }
-
-    KOKKOS_INLINE_FUNCTION void team_barrier() const
-      { m_exec.shepherd_barrier( m_team_size ); }
-
-    /** \brief  Intra-team exclusive prefix sum with team_rank() ordering.
-     *
-     *  The highest rank thread can compute the reduction total as
-     *    reduction_total = dev.team_scan( value ) + value ;
-     */
-    template< typename Type >
-    KOKKOS_INLINE_FUNCTION Type team_scan( const Type & value ) const
-      { return m_exec.template shepherd_scan<Type>( m_team_size , value ); }
-
-    /** \brief  Intra-team exclusive prefix sum with team_rank() ordering
-     *          with intra-team non-deterministic ordering accumulation.
-     *
-     *  The global inter-team accumulation value will, at the end of the
-     *  league's parallel execution, be the scan's total.
-     *  Parallel execution ordering of the league's teams is non-deterministic.
-     *  As such the base value for each team's scan operation is similarly
-     *  non-deterministic.
-     */
-    template< typename Type >
-    KOKKOS_INLINE_FUNCTION Type team_scan( const Type & value , Type * const global_accum ) const
-      { return m_exec.template shepherd_scan<Type>( m_team_size , value , global_accum ); }
-
-    //----------------------------------------
-    // Private for the driver ( for ( member_type i(exec,team); i ; i.next_team() ) { ... }
-
-    // Initialize
-    member_type( Impl::QthreadExec & exec , const TeamPolicy & team )
-      : m_exec( exec )
-      , m_team_size(   team.m_team_size )
-      , m_team_rank(   exec.shepherd_worker_rank() )
-      , m_league_size( team.m_league_size )
-      , m_league_end(  team.m_league_size - team.m_shepherd_iter * ( exec.shepherd_size() - ( exec.shepherd_rank() + 1 ) ) )
-      , m_league_rank( m_league_end > team.m_shepherd_iter ? m_league_end - team.m_shepherd_iter : 0 )
-    {}
-
-    // Continue
-    operator bool () const { return m_league_rank < m_league_end ; }
-
-    // iterate
-    void next_team() { ++m_league_rank ; }
-  };
-};
-
-
-} /* namespace Kokkos */
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#endif /* #define KOKKOS_QTHREADEXEC_HPP */
-
diff --git a/lib/kokkos/core/src/Qthread/Kokkos_Qthread_Parallel.hpp b/lib/kokkos/core/src/Qthread/Kokkos_Qthread_Parallel.hpp
deleted file mode 100644
index 0068cf5d14..0000000000
--- a/lib/kokkos/core/src/Qthread/Kokkos_Qthread_Parallel.hpp
+++ /dev/null
@@ -1,274 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_QTHREAD_PARALLEL_HPP
-#define KOKKOS_QTHREAD_PARALLEL_HPP
-
-#include <vector>
-
-#include <Kokkos_Parallel.hpp>
-
-#include <impl/Kokkos_StaticAssert.hpp>
-
-#include <Qthread/Kokkos_QthreadExec.hpp>
-
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-//----------------------------------------------------------------------------
-
-template< class FunctorType , typename IntType , unsigned P >
-class ParallelFor< FunctorType
-                 , Kokkos::RangePolicy< Kokkos::Qthread , void , IntType , P >
-                 , Kokkos::Qthread
-                 >
-{
-public:
-  typedef Kokkos::RangePolicy< Kokkos::Qthread , void , IntType , P >  Policy ;
-
-  const FunctorType  m_func ;
-  const Policy       m_policy ;
-
-  // Function is called once by every concurrent thread.
-  static void execute( QthreadExec & exec , const void * arg )
-  {
-
-    const ParallelFor & self = * ((const ParallelFor *) arg );
-    const Policy range( self.m_policy , exec.worker_rank() , exec.worker_size() );
-
-    const typename Policy::member_type work_end = range.end();
-    for ( typename Policy::member_type iwork = range.begin() ; iwork < work_end ; ++iwork ) {
-      self.m_func( iwork );
-    }
-
-    // All threads wait for completion.
-    exec.exec_all_barrier();
-  }
-
-  ParallelFor( const FunctorType & functor
-             , const Policy      & policy
-             )
-    : m_func( functor )
-    , m_policy( policy )
-    {
-      Impl::QthreadExec::exec_all( Qthread::instance() , & ParallelFor::execute , this );
-    }
-};
-
-//----------------------------------------------------------------------------
-
-template< class FunctorType , typename IntType , unsigned P >
-class ParallelReduce< FunctorType
-                    , Kokkos::RangePolicy< Kokkos::Qthread , void , IntType , P >
-                    , Kokkos::Qthread
-                    >
-{
-public:
-
-  typedef ReduceAdapter< FunctorType >   Reduce ;
-  typedef typename Reduce::pointer_type  pointer_type ;
-  typedef Kokkos::RangePolicy< Kokkos::Qthread , void , IntType , P >  Policy ;
-
-  const FunctorType  m_func ;
-  const Policy       m_policy ;
-
-  static void execute( QthreadExec & exec , const void * arg )
-  {
-    const ParallelReduce & self = * ((const ParallelReduce *) arg );
-    const Policy range( self.m_policy , exec.worker_rank() , exec.worker_size() );
-
-    // Initialize thread-local value
-    typename Reduce::reference_type update = Reduce::init( self.m_func , exec.exec_all_reduce_value() );
-
-    const typename Policy::member_type work_end = range.end();
-    for ( typename Policy::member_type iwork = range.begin() ; iwork < work_end ; ++iwork ) {
-      self.m_func( iwork , update );
-    }
-
-    exec.exec_all_reduce( self.m_func );
-  }
-
-  template< class HostViewType >
-  ParallelReduce( const FunctorType  & functor
-                , const Policy       & policy
-                , const HostViewType & result_view )
-    : m_func( functor )
-    , m_policy( policy )
-    {
-      QthreadExec::resize_worker_scratch( Reduce::value_size( m_func ) , 0 );
-
-      Impl::QthreadExec::exec_all( Qthread::instance() , & ParallelReduce::execute , this );
-
-      const pointer_type data = (pointer_type) QthreadExec::exec_all_reduce_result();
-
-      Reduce::final( m_func , data );
-
-      if ( result_view.ptr_on_device() ) {
-        const unsigned n = Reduce::value_count( m_func );
-        for ( unsigned i = 0 ; i < n ; ++i ) { result_view.ptr_on_device()[i] = data[i]; }
-      }
-    }
-};
-
-//----------------------------------------------------------------------------
-
-template< class FunctorType >
-class ParallelReduce< FunctorType , TeamPolicy< Kokkos::Qthread > , Kokkos::Qthread >
-{
-public:
-
-  typedef ReduceAdapter< FunctorType >   Reduce ;
-  typedef typename Reduce::pointer_type  pointer_type ;
-  typedef TeamPolicy< Kokkos::Qthread >  policy_team ;
-
-  const FunctorType  m_func ;
-  const policy_team  m_team ;
-
-  static void execute( QthreadExec & exec , const void * arg )
-  {
-    const ParallelReduce & self = * ((const ParallelReduce *) arg );
-
-    // Initialize thread-local value
-    typename Reduce::reference_type update = Reduce::init( self.m_func , exec.exec_all_reduce_value() );
-
-    typename policy_team::member_type team_index( exec , self.m_team );
-
-    while ( team_index ) {
-      // Reset shared memory offset to beginning of reduction range.
-      exec.shared_reset();
-      self.m_func( team_index , update );
-      team_index.team_barrier();
-      team_index.next_team();
-    }
-
-    exec.exec_all_reduce( self.m_func );
-  }
-
-  template< class ViewType >
-  ParallelReduce( const FunctorType & functor ,
-                  const policy_team & policy ,
-                  const ViewType    & result )
-    : m_func( functor )
-    , m_team( policy )
-    {
-      QthreadExec::resize_worker_scratch
-        ( /* reduction   memory */ Reduce::value_size( functor )
-        , /* team shared memory */ FunctorTeamShmemSize< FunctorType >::value( functor ) , policy.team_size() );
-
-      Impl::QthreadExec::exec_all( Qthread::instance() , & ParallelReduce::execute , this );
-
-      const pointer_type data = (pointer_type) QthreadExec::exec_all_reduce_result();
-
-      Reduce::final( m_func , data );
-
-      const unsigned n = Reduce::value_count( m_func );
-      for ( unsigned i = 0 ; i < n ; ++i ) { result.ptr_on_device()[i] = data[i]; }
-    }
-
-  inline void wait() {}
-
-  inline ~ParallelReduce() { wait(); }
-};
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-template< class FunctorType , typename IntType , unsigned P >
-class ParallelScan< FunctorType
-                  , Kokkos::RangePolicy< Kokkos::Qthread , void , IntType , P >
-                  , Kokkos::Qthread
-                  >
-{
-public:
-
-  typedef ReduceAdapter< FunctorType >   Reduce ;
-  typedef typename Reduce::pointer_type  pointer_type ;
-  typedef Kokkos::RangePolicy< Kokkos::Qthread , void , IntType , P > Policy ;
-
-  const FunctorType  m_func ;
-  const Policy       m_policy ;
-
-  static void execute( QthreadExec & exec , const void * arg )
-  {
-    const ParallelScan & self = * ((const ParallelScan *) arg );
-    const Policy range( self.m_policy , exec.worker_rank() , exec.worker_size() );
-
-    // Initialize thread-local value
-    typename Reduce::reference_type update = Reduce::init( self.m_func , exec.exec_all_reduce_value() );
-
-    const typename Policy::member_type work_end = range.end();
-    for ( typename Policy::member_type iwork = range.begin() ; iwork < work_end ; ++iwork ) {
-      self.m_func( iwork , update , false );
-    }
-
-    exec.exec_all_scan( self.m_func );
-
-    for ( typename Policy::member_type iwork = range.begin() ; iwork < work_end ; ++iwork ) {
-      self.m_func( iwork , update , true );
-    }
-
-    exec.exec_all_barrier();
-  }
-
-  ParallelScan( const FunctorType & functor
-              , const Policy      & policy
-              )
-    : m_func( functor )
-    , m_policy( policy )
-    {
-      QthreadExec::resize_worker_scratch( Reduce::value_size( m_func ) , 0 );
-
-      Impl::QthreadExec::exec_all( Qthread::instance() , & ParallelScan::execute , this );
-    }
-};
-
-} // namespace Impl
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#endif /* #define KOKKOS_QTHREAD_PARALLEL_HPP */
-
diff --git a/lib/kokkos/core/src/Qthread/Kokkos_Qthread_TaskPolicy.cpp b/lib/kokkos/core/src/Qthread/Kokkos_Qthread_TaskPolicy.cpp
deleted file mode 100644
index 62ce253b28..0000000000
--- a/lib/kokkos/core/src/Qthread/Kokkos_Qthread_TaskPolicy.cpp
+++ /dev/null
@@ -1,234 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-// 
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-// 
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-// 
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov) 
-// 
-// ************************************************************************
-//@HEADER
-*/
-
-// Experimental unified task-data parallel manycore LDRD
-
-#include <Kokkos_Macros.hpp>
-
-#if defined( KOKKOS_HAVE_QTHREAD )
-
-#include <stdio.h>
-
-#include <stdlib.h>
-#include <stdexcept>
-#include <iostream>
-#include <sstream>
-#include <string>
-
-#include <Kokkos_Atomic.hpp>
-#include <Qthread/Kokkos_Qthread_TaskPolicy.hpp>
-
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-namespace {
-
-TaskManager< Kokkos::Qthread > s_task_manager ;
-
-}
-
-typedef TaskMember<  Kokkos::Qthread > Task ;
-typedef TaskManager< Kokkos::Qthread > Mgr ;
-
-Task::TaskMember( const function_type    arg_destroy
-                , const function_type    arg_apply
-                , const std::type_info & arg_type
-                )
-  : m_typeid(  arg_type )
-  , m_destroy( arg_destroy )
-  , m_apply(   arg_apply )
-  , m_state( STATE_CONSTRUCTING )
-  , m_ref_count(0)
-  , m_qfeb(0)
-{
-  qthread_empty( & m_qfeb ); // Set to full when complete
-  for ( int i = 0 ; i < MAX_DEPENDENCE ; ++i ) m_dep[i] = 0 ;
-}
-
-Mgr::TaskManager()
-{}
-
-void * Mgr::memory_allocate( size_t nbytes )
-{
-  // Counting on 'malloc' thread safety so lock/unlock not required.
-  // However, isolate calls here to mitigate future need to introduce lock/unlock.
-
-  // lock
-
-  void * ptr = malloc( nbytes );
-
-  // unlock
-
-  return ptr ;
-}
-
-void Mgr::memory_deallocate( void * ptr )
-{
-  // Counting on 'free' thread safety so lock/unlock not required.
-  // However, isolate calls here to mitigate future need to introduce lock/unlock.
-
-  // lock
-
-  free( ptr );
-
-  // unlock
-}
-
-void Mgr::assign( Task ** const lhs , Task * const rhs )
-{
-  if ( *lhs ) {
-
-    // Must de-assign
-
-    const int count = Kokkos::atomic_fetch_add( & (**lhs).m_ref_count , -1 );
-
-    if ( 1 == count ) {
-
-      // Should only be deallocating a completed task
-      // TODO: Support deletion of canceled tasks.
-
-      if ( (**lhs).m_state != Task::STATE_COMPLETE ) {
-        throw std::runtime_error(
-          std::string("Kokkos::Impl::TaskManager<Kokkos::Qthread>::decrement ERROR: not STATE_COMPLETE") );
-      }
-
-      // Get destructor function and apply it
-      (**lhs).m_destroy( *lhs );
-
-      memory_deallocate( *lhs );
-    }
-    else if ( count <= 0 ) {
-      throw std::runtime_error(std::string("Kokkos::Impl::TaskManager<Kokkos::Qthread>::assign ERROR: reference counting") );
-    }
-  }
-
-  if ( rhs ) {
-    Kokkos::atomic_fetch_add( & (*rhs).m_ref_count , 1 );
-  }
-
-  *lhs = rhs ;
-}
-
-void Mgr::verify_set_dependence( Task * t , int n )
-{
-  // Must be either constructing for original spawn or executing for a respawn.
-
-  if ( Task::STATE_CONSTRUCTING != t->m_state &&
-       Task::STATE_EXECUTING    != t->m_state ) {
-    throw std::runtime_error(std::string("Kokkos::Impl::Task spawn or respawn state error"));
-  }
-
-  if ( MAX_DEPENDENCE <= n ) {
-    throw std::runtime_error(std::string("Kokkos::Impl::Task spawn or respawn dependence count error"));
-  }
-}
-
-void Mgr::schedule( Task * t )
-{
-  // Is waiting for execution
-
-  // spawn in qthread.  must malloc the precondition array and give to qthread.
-  // qthread will eventually free this allocation so memory will not be leaked.
-
-  // concern with thread safety of malloc, does this need to be guarded?
-  aligned_t ** qprecon = (aligned_t **) memory_allocate( ( MAX_DEPENDENCE + 1 ) * sizeof(aligned_t *) );
-
-  uintptr_t npre = 0 ;
-  for ( ; npre < MAX_DEPENDENCE && t->m_dep[npre] ; ++npre ) {
-    qprecon[npre+1] = & t->m_dep[npre]->m_qfeb ; // Qthread precondition flag
-  }
-  qprecon[0] = reinterpret_cast<aligned_t *>( npre );
-
-  t->m_state = Task::STATE_WAITING ;
-
-  qthread_spawn( & Mgr::qthread_func , t , 0 , NULL
-               , npre , qprecon
-               , NO_SHEPHERD , QTHREAD_SPAWN_SIMPLE );
-}
-
-aligned_t Mgr::qthread_func( void * arg )
-{
-  Task * const task = reinterpret_cast< Task * >(arg);
-
-  task->m_state = Task::STATE_EXECUTING ;
-
-  (*task->m_apply)( task );
-
-  if ( task->m_state == Task::STATE_EXECUTING ) {
-    // Task did not respawn, is complete
-    task->m_state = Task::STATE_COMPLETE ;
-
-    // Release dependences before allowing dependent tasks to run.
-    // Otherwise their is a thread race condition for removing dependences.
-    for ( int i = 0 ; i < MAX_DEPENDENCE ; ++i ) {
-      assign( & task->m_dep[i] , 0 );
-    }
-
-    // Set qthread FEB to full so that dependent tasks are allowed to execute
-    qthread_fill( & task->m_qfeb );
-  }
-
-  return 0 ;
-}
-
-
-void Mgr::wait( Task * t )
-{
-  aligned_t tmp ;
-  qthread_readFF( & tmp , & t->m_qfeb );
-}
-
-} // namespace Impl
-} // namespace Kokkos
-
-namespace Kokkos {
-
-TaskPolicy< Kokkos::Qthread >::TaskPolicy()
-  : m_task_manager( Impl::s_task_manager )
-{}
-
-} // namespace Kokkos
-
-#endif /* #if defined( KOKKOS_HAVE_QTHREAD ) */
-
diff --git a/lib/kokkos/core/src/Qthread/Kokkos_Qthread_TaskPolicy.hpp b/lib/kokkos/core/src/Qthread/Kokkos_Qthread_TaskPolicy.hpp
deleted file mode 100644
index d4c0fef240..0000000000
--- a/lib/kokkos/core/src/Qthread/Kokkos_Qthread_TaskPolicy.hpp
+++ /dev/null
@@ -1,643 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-// 
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-// 
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-// 
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov) 
-// 
-// ************************************************************************
-//@HEADER
-*/
-
-// Experimental unified task-data parallel manycore LDRD
-
-#ifndef KOKKOS_QTHREAD_TASKPOLICY_HPP
-#define KOKKOS_QTHREAD_TASKPOLICY_HPP
-
-#include <string>
-#include <typeinfo>
-#include <stdexcept>
-
-#include <qthread.h>
-
-#include <Kokkos_Qthread.hpp>
-#include <Kokkos_TaskPolicy.hpp>
-#include <Kokkos_View.hpp>
-
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-template<>
-class TaskMember< Kokkos::Qthread , void , void >
-{
-public:
-
-  friend class TaskManager< Kokkos::Qthread > ;
-
-  enum { MAX_DEPENDENCE = 13 };
-
-  /**\brief  States of a task */
-  enum { STATE_CONSTRUCTING = 0 , STATE_WAITING = 1 , STATE_EXECUTING = 2 , STATE_COMPLETE = 4 };
-
-  /**\brief  Base dependence count when a task is allocated.
-   *         A separate dependence array is allocated when the number
-   *         of dependences exceeds this count.
-   */
-
-  typedef void (* function_type)( TaskMember * );
-
-  const std::type_info & m_typeid ;
-  const function_type    m_destroy ;
-  const function_type    m_apply ;
-
-private:
-
-  int            m_state ;
-  int            m_ref_count ; ///< Reference count
-  aligned_t      m_qfeb ;
-  TaskMember   * m_dep[ MAX_DEPENDENCE ]; ///< Dependences of this task
-
-  TaskMember( const TaskMember & );
-  TaskMember & operator = ( const TaskMember & );
-
-  static aligned_t qthread_func( void * );
-
-protected :
-
-  TaskMember( const function_type    arg_destroy
-            , const function_type    arg_apply
-            , const std::type_info & arg_type
-            );
-
-public:
-
-  inline static
-  TaskMember * verify_type( TaskMember * t ) { return t ; }
-
-  typedef FutureValueTypeIsVoidError get_result_type ;
-
-  get_result_type get() const { return get_result_type() ; }
-
-  inline
-  TaskMember * get_dependence( int i ) const
-    { return ( STATE_EXECUTING == m_state && 0 <= i && i < MAX_DEPENDENCE ) ? m_dep[i] : (TaskMember*) 0 ; }
-
-  inline
-  int get_dependence() const
-    {
-      int i = 0 ;
-      if ( STATE_EXECUTING == m_state ) { for ( ; i < MAX_DEPENDENCE && m_dep[i] != 0 ; ++i ); }
-      return i ;
-    }
-};
-
-//----------------------------------------------------------------------------
-
-template<>
-class TaskManager< Kokkos::Qthread >
-{
-public:
-
-  typedef TaskMember< Kokkos::Qthread > task_root_type ;
-
-  enum { MAX_DEPENDENCE = task_root_type::MAX_DEPENDENCE };
-
-  static void verify_set_dependence( task_root_type * , int );
-
-  static void assign( task_root_type ** const , task_root_type * const );
-
-  static void wait( task_root_type * );
-
-  static void * memory_allocate( size_t );
-  static void   memory_deallocate( void * );
-
-  static void schedule( task_root_type * );
-
-  template < class DerivedTaskMember >
-  static
-  void destroy( task_root_type * t )
-    { static_cast< DerivedTaskMember * >( t )->~DerivedTaskMember(); }
-
-  template< class A1 , class A2 >
-  static
-  void schedule( task_root_type * t
-               , const Future<A1,A2> * const dep
-               , typename Impl::enable_if
-                  < Impl::is_same< typename Future<A1,A2>::execution_space , Kokkos::Qthread >::value
-                  , const int >::type n
-                )
-    {
-      verify_set_dependence( t , n );
-      int i = 0 ;
-      for ( ; i < n ; ++i )              assign( & t->m_dep[i] , dep[i].m_task );
-      for ( ; i < MAX_DEPENDENCE ; ++i ) assign( & t->m_dep[i] , 0 );
-      schedule( t );
-    }
-
-  template< class A1 , class A2 >
-  void wait( const Future<A1,A2> & f ) { wait( f.m_task ); }
-
-  TaskManager();
-  TaskManager( const TaskManager & );
-  TaskManager & operator = ( const TaskManager & );
-
-private:
-
-  static aligned_t qthread_func( void * arg );
-};
-
-} /* namespace Impl */
-} /* namespace Kokkos */
-
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-template < class ResultType >
-class TaskMember< Kokkos::Qthread , ResultType , void > : public TaskMember< Kokkos::Qthread >
-{
-private:
-
-protected:
-
-  typedef TaskMember< Kokkos::Qthread >::function_type  function_type ;
-
-  inline
-  TaskMember( const function_type    arg_destroy
-            , const function_type    arg_apply
-            )
-    : TaskMember< Kokkos::Qthread >( arg_destroy , arg_apply , typeid(ResultType) )
-    , m_result()
-    {}
-
-public:
-
-  ResultType  m_result ;
-
-  inline static
-  TaskMember *
-  verify_type( TaskMember< Kokkos::Qthread > * t )
-    {
-      if ( t != 0 && t->m_typeid != typeid(ResultType) ) {
-        throw std::runtime_error( std::string("Kokkos::Future bad cast for result type"));
-      }
-      return static_cast< TaskMember *>( t );
-    }
-
-  typedef const ResultType & get_result_type ;
-
-  inline
-  get_result_type get() const { return m_result ; }
-};
-
-//----------------------------------------------------------------------------
-
-template< class ResultType , class FunctorType >
-class TaskMember< Kokkos::Qthread , ResultType , FunctorType >
-  : public TaskMember< Kokkos::Qthread , ResultType >
-  , public FunctorType
-{
-private:
-
-  typedef TaskManager< Kokkos::Qthread >             task_manager ;
-  typedef TaskMember< Kokkos::Qthread >              member_root_type ;
-  typedef TaskMember< Kokkos::Qthread , ResultType > member_base_type ;
-
-  static
-  void apply( member_root_type * t )
-    {
-      member_base_type * m = static_cast< member_base_type * >(t);
-      static_cast< TaskMember * >(m)->FunctorType::apply( m->m_result );
-    }
-
-protected:
-
-  inline 
-  TaskMember( const typename member_root_type::function_type  arg_destroy
-            , const typename member_root_type::function_type  arg_apply
-            , const FunctorType &  arg_functor
-            )
-    : member_base_type( arg_destroy , arg_apply )
-    , FunctorType( arg_functor )
-    {}
-
-public:
-
-  inline 
-  TaskMember( const FunctorType &  arg_functor )
-    : member_base_type( & task_manager::template destroy< TaskMember >
-                      , & TaskMember::apply )
-    , FunctorType( arg_functor )
-    {}
-};
-
-//----------------------------------------------------------------------------
-
-template< class FunctorType >
-class TaskMember< Kokkos::Qthread , void , FunctorType >
-  : public TaskMember< Kokkos::Qthread >
-  , public FunctorType
-{
-private:
-
-  typedef TaskManager< Kokkos::Qthread >  task_manager ;
-  typedef TaskMember< Kokkos::Qthread >   member_root_type ;
-
-  static
-  void apply( member_root_type * t )
-    { static_cast< TaskMember * >(t)->FunctorType::apply(); }
-
-protected:
-
-  inline 
-  TaskMember( const typename member_root_type::function_type  arg_destroy
-            , const typename member_root_type::function_type  arg_apply
-            , const FunctorType &  arg_functor
-            )
-    : member_root_type( arg_destroy , arg_apply )
-    , FunctorType( arg_functor )
-    {}
-
-public:
-
-  inline 
-  TaskMember( const FunctorType &  arg_functor )
-    : member_root_type( & task_manager::template destroy< TaskMember >
-                      , & TaskMember::apply )
-    , FunctorType( arg_functor )
-    {}
-};
-
-} /* namespace Impl */
-} /* namespace Kokkos */
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-
-//----------------------------------------------------------------------------
-
-template<>
-class TaskPolicy< Impl::TaskDepends< Kokkos::Qthread > >
-{
-public:
-
-  typedef Kokkos::Qthread execution_space ;
-
-private:
-
-  enum { MAX_DEPENDENCE = Impl::TaskMember< execution_space >::MAX_DEPENDENCE };
-
-  Kokkos::Impl::TaskManager< execution_space >  & m_task_manager ;
-  Kokkos::Future< execution_space >               m_depends[ MAX_DEPENDENCE ];
-
-  TaskPolicy();
-  TaskPolicy & operator = ( const TaskPolicy & );
-
-public:
-
-  template< typename A1 , typename A2 >
-  TaskPolicy( Kokkos::Impl::TaskManager< execution_space > & manager
-            , const size_t n
-            , const Future< A1 , A2 > * const dep )
-    : m_task_manager( manager )
-    {
-      int i = 0 ;
-      for ( ; i < n ; ++i ) m_depends[i] = dep[i] ;
-      for ( ; i < MAX_DEPENDENCE ; ++i ) m_depends[i] = Future< execution_space >();
-    }
-
-  // Spawn a serial task:
-  template< class FunctorType , class ValueType >
-  Future< ValueType , execution_space >
-  spawn( const FunctorType & functor ) const
-    {
-      // Allocate a copy functor and insert into queue
-      typedef Impl::TaskMember< execution_space , typename FunctorType::value_type , FunctorType > member_type ;
-      member_type * m = new( m_task_manager.memory_allocate( sizeof(member_type) ) ) member_type( functor );
-      m_task_manager.schedule( m , m_depends , MAX_DEPENDENCE );
-      return Future< ValueType , execution_space >( m );
-    }
-
-  // Construct a task policy for foreach-range tasks:
-  // spawn( task_policy.depends(N,d).foreach(RangePolicy) , functor );
-  // spawn( task_policy.foreach(RangePolicy) , functor );
-  template< class ExecPolicy >
-  TaskPolicy< Impl::TaskForEach< ExecPolicy > >
-  foreach( const ExecPolicy & arg_policy )
-    { return TaskPolicy< Impl::TaskForEach< ExecPolicy > >( m_task_manager , arg_policy , m_depends ); }
-
-  // Construct a task policy for reduce-range tasks:
-  template< class ExecPolicy >
-  TaskPolicy< Impl::TaskForEach< ExecPolicy > >
-  reduce( const ExecPolicy & arg_policy )
-    { return TaskPolicy< Impl::TaskReduce< ExecPolicy > >( m_task_manager , arg_policy , m_depends ); }
-};
-
-//----------------------------------------------------------------------------
-
-template<>
-class TaskPolicy< Kokkos::Qthread >
-{
-public:
-
-  typedef Kokkos::Qthread execution_space ;
-
-private:
-
-  typedef Impl::TaskMember< execution_space , void , void > task_base_type ;
-
-  Kokkos::Impl::TaskManager< execution_space > & m_task_manager ;
-
-  template< class FunctorType >
-  static
-  void apply( task_base_type * t )
-    {
-      typedef Impl::TaskMember< execution_space , typename FunctorType::value_type , FunctorType >  member_type ;
-      static_cast< member_type * >(t)->FunctorType::apply();
-    }
-
-  TaskPolicy & operator = ( const TaskPolicy & );
-
-public:
-
-  TaskPolicy();
-  TaskPolicy( const TaskPolicy & rhs )
-    : m_task_manager( rhs.m_task_manager ) {}
-
-  // Requires:
-  // class DerivedMemberType : public TaskMember< execution_space , typename FunctorType::value_type , FunctorType > ...
-  template< class FunctorType >
-  Future< void , execution_space >
-  get_dependence( const FunctorType * task_functor , int i ) const
-    {
-      typedef const Impl::TaskMember< execution_space , typename FunctorType::value_type , FunctorType >  member_type ;
-      return Future<void,execution_space>( static_cast< member_type * >(task_functor)->task_base_type::get_dependence(i) );
-    }
-
-  template< class FunctorType >
-  int get_dependence( const FunctorType * task_functor ) const
-    {
-      typedef const Impl::TaskMember< execution_space , typename FunctorType::value_type , FunctorType >  member_type ;
-      return static_cast< member_type * >(task_functor)->task_base_type::get_dependence();
-    }
-
-  template< class A1 , class A2 >
-  void wait( const Future<A1,A2> & f ) const { m_task_manager.wait( f ); }
-
-  template< class FunctorType , class A1 , class A2 >
-  void respawn( FunctorType * task_functor
-              , const Future<A1,A2> * const dep
-              , typename Impl::enable_if
-                  < Impl::is_same< typename Future<A1,A2>::execution_space , execution_space >::value
-                  , const int
-                  >::type n
-              ) const
-    {
-      typedef Impl::TaskMember< execution_space , typename FunctorType::value_type , FunctorType >  member_type ;
-      m_task_manager.schedule( static_cast< member_type * >( task_functor ) , dep , n );
-    }
-
-  // Allocate a copy functor and insert into queue
-  template< class FunctorType >
-  Future< typename FunctorType::value_type , execution_space >
-  spawn( const FunctorType & functor ) const
-    {
-      typedef typename FunctorType::value_type value_type ;
-      typedef Impl::TaskMember< execution_space , value_type , FunctorType >  member_type ;
-      member_type * m = new( m_task_manager.memory_allocate( sizeof(member_type) ) ) member_type( functor );
-      m_task_manager.schedule( m );
-      return Future< value_type , execution_space >( m );
-    }
-
-  // Construct a task policy with dependences:
-  // spawn( task_policy.depends(N,d) , functor );
-  template< class A1 , class A2 >
-  TaskPolicy< Impl::TaskDepends< execution_space > >
-  depends( const Future< A1 , A2 > * const d
-         , typename Impl::enable_if<
-             ( Impl::is_same< typename Future<A1,A2>::execution_space , execution_space >::value
-             ), const int >::type n 
-         )
-    { return TaskPolicy< Impl::TaskDepends< execution_space > >( m_task_manager , n , d ); }
-
-  // Construct a task policy for foreach-range tasks:
-  // spawn( task_policy.depends(N,d).foreach(RangePolicy) , functor );
-  // spawn( task_policy.foreach(RangePolicy) , functor );
-  template< class ExecPolicy >
-  TaskPolicy< Impl::TaskForEach< ExecPolicy > >
-  foreach( const ExecPolicy & arg_policy )
-    { return TaskPolicy< Impl::TaskForEach< ExecPolicy > >( m_task_manager , arg_policy ); }
-
-  // Construct a task policy for reduce-range tasks:
-  template< class ExecPolicy >
-  TaskPolicy< Impl::TaskReduce< ExecPolicy > >
-  reduce( const ExecPolicy & arg_policy )
-    { return TaskPolicy< Impl::TaskReduce< ExecPolicy > >( m_task_manager , arg_policy ); }
-};
-
-//----------------------------------------------------------------------------
-
-template< typename IntType , unsigned P >
-class TaskPolicy< Impl::TaskForEach< Kokkos::RangePolicy< Kokkos::Qthread , void , IntType , P >  >  >
-{
-public:
-
-  typedef Kokkos::Qthread execution_space ;
-
-private:
-
-  typedef RangePolicy< execution_space , void , IntType , P > range_policy ;
-  typedef Impl::TaskManager< execution_space >  task_manager ;
-  typedef Impl::TaskMember<  execution_space >  task_root_type ;
-
-  task_manager & m_task_manager ;
-  range_policy   m_range_policy ;
-
-  // ForEach task
-  template< class FunctorType >
-  class member_type : public Impl::TaskMember< Kokkos::Qthread , void , FunctorType >
-  {
-  private:
-
-    typedef Impl::TaskMember< Kokkos::Qthread , void , FunctorType >    task_base_type ;
-
-    range_policy  m_policy ;
-
-    static
-    void apply( task_root_type * t )
-      {
-        range_policy const & r  = * static_cast< member_type * >( static_cast< task_base_type * >( t ) ).m_policy ;
-        FunctorType        & f  = * static_cast< FunctorType * >( static_cast< task_base_type * >( t ) );
-        FunctorType  const & cf = f ;
-
-        const IntType e = r.end();
-        for ( IntType i = r.begin() ; i < e ; ++i ) { cf(i); }
-        f.apply();
-      }
-
-  public:
-
-    member_type( const FunctorType  & arg_func 
-               , const range_policy & arg_policy
-               )
-      : task_base_type( & task_manager::template destroy< member_type >
-                      , & member_type::apply
-                      , arg_func
-                      )
-      , m_policy( arg_policy )
-      {}
-  };
-
-
-  TaskPolicy();
-  TaskPolicy & operator = ( const TaskPolicy & );
-
-public:
-
-  TaskPolicy( task_manager & manager , const range_policy & policy )
-    : m_task_manager( manager )
-    , m_range_policy( policy )
-    {}
-
-  template< class FunctorType , class ValueType >
-  Future< ValueType , execution_space >
-  spawn( const FunctorType & functor ) const
-    {
-      typedef Future< ValueType , execution_space > future_type ;
-
-      // Allocate a copy functor and insert into queue
-
-      task_root_type * const t = new( m_task_manager.memory_allocate( sizeof(member_type<FunctorType>) ) ) member_type<FunctorType>( functor , m_range_policy );
-
-      m_task_manager.schedule( t );
-
-      return future_type( t );
-    }
-};
-
-//----------------------------------------------------------------------------
-
-template< typename IntType , unsigned P >
-class TaskPolicy< Impl::TaskReduce< Kokkos::RangePolicy< Kokkos::Qthread , void , IntType , P >  >  >
-{
-public:
-
-  typedef Kokkos::Qthread execution_space ;
-
-private:
-
-  typedef RangePolicy< execution_space , void , IntType , P >  range_policy ;
-  typedef Impl::TaskManager< execution_space >  task_manager ;
-  typedef Impl::TaskMember<  execution_space >  task_root_type ;
-
-  task_manager & m_task_manager ;
-  range_policy   m_range_policy ;
-
-  // ForEach task
-  template< class FunctorType >
-  class member_type : public Impl::TaskMember< Kokkos::Qthread , typename FunctorType::value_type , FunctorType >
-  {
-  private:
-    typedef typename FunctorType::value_type value_type ;
-
-    typedef Impl::TaskMember< Kokkos::Qthread , value_type , FunctorType >    task_base_type ;
-    typedef Impl::TaskMember< Kokkos::Qthread , value_type >    task_value_type ;
-
-    range_policy  m_policy ;
-
-    static
-    void apply( task_root_type * t )
-      {
-        task_base_type     & b  = * static_cast< task_base_type * >( t );
-        range_policy const & r  = static_cast< member_type & >( b ).m_policy ;
-        FunctorType        & f  = static_cast< FunctorType & >( b );
-        FunctorType  const & cf = f ;
-
-        cf.init( b.m_result );
-        const IntType e = r.end();
-        for ( IntType i = r.begin() ; i < e ; ++i ) { cf(i,b.m_result); }
-        f.apply( b.m_result );
-      }
-
-  public:
-
-    member_type( const FunctorType  & arg_func 
-               , const range_policy & arg_policy
-               )
-      : task_base_type( & task_manager::template destroy< member_type >
-                      , & member_type::apply
-                      , arg_func
-                      )
-      , m_policy( arg_policy )
-      {}
-  };
-
-  TaskPolicy();
-  TaskPolicy & operator = ( const TaskPolicy & );
-
-public:
-
-  TaskPolicy( task_manager & manager , const range_policy & policy )
-    : m_task_manager( manager )
-    , m_range_policy( policy )
-    {}
-
-  template< class FunctorType >
-  Future< typename FunctorType::value_type , execution_space >
-  spawn( const FunctorType & functor ) const
-    {
-      typedef Future< typename FunctorType::value_type , execution_space > future_type ;
-
-      // Allocate a copy functor and insert into queue
-
-      task_root_type * const t = new( m_task_manager.memory_allocate( sizeof(member_type<FunctorType>) ) ) member_type<FunctorType>( functor , m_range_policy );
-
-      m_task_manager.schedule( t );
-
-      return future_type( t );
-    }
-};
-
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-
-#endif /* #define KOKKOS_QTHREAD_TASK_HPP */
-
diff --git a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp
deleted file mode 100644
index 4b819836ee..0000000000
--- a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp
+++ /dev/null
@@ -1,747 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#include <Kokkos_Macros.hpp>
-
-#if defined( KOKKOS_HAVE_PTHREAD ) || defined( KOKKOS_HAVE_WINTHREAD )
-
-#include <stdint.h>
-#include <limits>
-#include <utility>
-#include <iostream>
-#include <sstream>
-#include <Kokkos_Threads.hpp>
-#include <Kokkos_hwloc.hpp>
-#include <Kokkos_Atomic.hpp>
-#include <impl/Kokkos_Error.hpp>
-
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-namespace {
-
-ThreadsExec                  s_threads_process ;
-ThreadsExec                * s_threads_exec[  ThreadsExec::MAX_THREAD_COUNT ] = { 0 };
-pthread_t                    s_threads_pid[   ThreadsExec::MAX_THREAD_COUNT ] = { 0 };
-std::pair<unsigned,unsigned> s_threads_coord[ ThreadsExec::MAX_THREAD_COUNT ];
-
-int s_thread_pool_size[3] = { 0 , 0 , 0 };
-
-unsigned s_current_reduce_size = 0 ;
-unsigned s_current_shared_size = 0 ;
-
-void (* volatile s_current_function)( ThreadsExec & , const void * );
-const void * volatile s_current_function_arg = 0 ;
-
-struct Sentinel {
-  Sentinel()
-  {
-    HostSpace::register_in_parallel( ThreadsExec::in_parallel );
-  }
-
-  ~Sentinel()
-  {
-    if ( s_thread_pool_size[0] ||
-         s_thread_pool_size[1] ||
-         s_thread_pool_size[2] ||
-         s_current_reduce_size ||
-         s_current_shared_size ||
-         s_current_function ||
-         s_current_function_arg ||
-         s_threads_exec[0] ) {
-      std::cerr << "ERROR : Process exiting without calling Kokkos::Threads::terminate()" << std::endl ;
-    }
-  }
-};
-
-inline
-unsigned fan_size( const unsigned rank , const unsigned size )
-{
-  const unsigned rank_rev = size - ( rank + 1 );
-  unsigned count = 0 ;
-  for ( unsigned n = 1 ; ( rank_rev + n < size ) && ! ( rank_rev & n ) ; n <<= 1 ) { ++count ; }
-  return count ;
-}
-
-} // namespace
-} // namespace Impl
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-void execute_function_noop( ThreadsExec & , const void * ) {}
-
-void ThreadsExec::driver(void)
-{
-  ThreadsExec this_thread ;
-
-  while ( ThreadsExec::Active == this_thread.m_pool_state ) {
-
-    (*s_current_function)( this_thread , s_current_function_arg );
-
-    // Deactivate thread and wait for reactivation
-    this_thread.m_pool_state = ThreadsExec::Inactive ;
-
-    wait_yield( this_thread.m_pool_state , ThreadsExec::Inactive );
-  }
-}
-
-ThreadsExec::ThreadsExec()
-  : m_pool_base(0)
-  , m_scratch(0)
-  , m_scratch_reduce_end(0)
-  , m_scratch_thread_end(0)
-  , m_pool_rank(0)
-  , m_pool_size(0)
-  , m_pool_fan_size(0)
-  , m_pool_state( ThreadsExec::Terminating )
-{
-  if ( & s_threads_process != this ) {
-
-    // A spawned thread
-
-    ThreadsExec * const nil = 0 ;
-
-    // Which entry in 's_threads_exec', possibly determined from hwloc binding
-    const int entry = ((size_t)s_current_function_arg) < size_t(s_thread_pool_size[0])
-                    ? ((size_t)s_current_function_arg)
-                    : size_t(Kokkos::hwloc::bind_this_thread( s_thread_pool_size[0] , s_threads_coord ));
-
-    // Given a good entry set this thread in the 's_threads_exec' array
-    if ( entry < s_thread_pool_size[0] &&
-         nil == atomic_compare_exchange( s_threads_exec + entry , nil , this ) ) {
-
-      m_pool_base     = s_threads_exec ;
-      m_pool_rank     = s_thread_pool_size[0] - ( entry + 1 );
-      m_pool_size     = s_thread_pool_size[0] ;
-      m_pool_fan_size = fan_size( m_pool_rank , m_pool_size );
-      m_pool_state    = ThreadsExec::Active ;
-
-      s_threads_pid[ m_pool_rank ] = pthread_self();
-
-      // Inform spawning process that the threads_exec entry has been set.
-      s_threads_process.m_pool_state = ThreadsExec::Active ;
-    }
-    else {
-      // Inform spawning process that the threads_exec entry could not be set.
-      s_threads_process.m_pool_state = ThreadsExec::Terminating ;
-    }
-  }
-  else {
-    // Enables 'parallel_for' to execute on unitialized Threads device
-    m_pool_rank  = 0 ;
-    m_pool_size  = 1 ;
-    m_pool_state = ThreadsExec::Inactive ;
-
-    s_threads_pid[ m_pool_rank ] = pthread_self();
-  }
-}
-
-ThreadsExec::~ThreadsExec()
-{
-  const unsigned entry = m_pool_size - ( m_pool_rank + 1 );
-
-  m_pool_base   = 0 ;
-  m_scratch     = 0 ;
-  m_scratch_reduce_end = 0 ;
-  m_scratch_thread_end = 0 ;
-  m_pool_rank     = 0 ;
-  m_pool_size     = 0 ;
-  m_pool_fan_size = 0 ;
-
-  m_pool_state  = ThreadsExec::Terminating ;
-
-  if ( & s_threads_process != this && entry < MAX_THREAD_COUNT ) {
-    ThreadsExec * const nil = 0 ;
-
-    atomic_compare_exchange( s_threads_exec + entry , this , nil );
-
-    s_threads_process.m_pool_state = ThreadsExec::Terminating ;
-  }
-}
-
-
-int ThreadsExec::get_thread_count()
-{
-  return s_thread_pool_size[0] ;
-}
-
-ThreadsExec * ThreadsExec::get_thread( const int init_thread_rank )
-{
-  ThreadsExec * const th =
-    init_thread_rank < s_thread_pool_size[0]
-    ? s_threads_exec[ s_thread_pool_size[0] - ( init_thread_rank + 1 ) ] : 0 ;
-
-  if ( 0 == th || th->m_pool_rank != init_thread_rank ) {
-    std::ostringstream msg ;
-    msg << "Kokkos::Impl::ThreadsExec::get_thread ERROR : "
-        << "thread " << init_thread_rank << " of " << s_thread_pool_size[0] ;
-    if ( 0 == th ) {
-      msg << " does not exist" ;
-    }
-    else {
-      msg << " has wrong thread_rank " << th->m_pool_rank ;
-    }
-    Kokkos::Impl::throw_runtime_exception( msg.str() );
-  }
-
-  return th ;
-}
-
-//----------------------------------------------------------------------------
-
-void ThreadsExec::execute_get_binding( ThreadsExec & exec , const void * )
-{
-  s_threads_coord[ exec.m_pool_rank ] = Kokkos::hwloc::get_this_thread_coordinate();
-}
-
-void ThreadsExec::execute_sleep( ThreadsExec & exec , const void * )
-{
-  ThreadsExec::global_lock();
-  ThreadsExec::global_unlock();
-
-  const int n = exec.m_pool_fan_size ;
-  const int rank_rev = exec.m_pool_size - ( exec.m_pool_rank + 1 );
-
-  for ( int i = 0 ; i < n ; ++i ) {
-    Impl::spinwait( exec.m_pool_base[ rank_rev + (1<<i) ]->m_pool_state , ThreadsExec::Active );
-  }
-
-  exec.m_pool_state = ThreadsExec::Inactive ;
-}
-
-}
-}
-
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-void ThreadsExec::verify_is_process( const std::string & name , const bool initialized )
-{
-  if ( ! is_process() ) {
-    std::string msg( name );
-    msg.append( " FAILED : Called by a worker thread, can only be called by the master process." );
-    Kokkos::Impl::throw_runtime_exception( msg );
-  }
-
-  if ( initialized && 0 == s_thread_pool_size[0] ) {
-    std::string msg( name );
-    msg.append( " FAILED : Threads not initialized." );
-    Kokkos::Impl::throw_runtime_exception( msg );
-  }
-}
-
-int ThreadsExec::in_parallel()
-{
-  // A thread function is in execution and
-  // the function argument is not the special threads process argument and
-  // the master process is a worker or is not the master process.
-  return s_current_function &&
-         ( & s_threads_process != s_current_function_arg ) &&
-         ( s_threads_process.m_pool_base || ! is_process() );
-}
-
-// Wait for root thread to become inactive
-void ThreadsExec::fence()
-{
-  if ( s_thread_pool_size[0] ) {
-    // Wait for the root thread to complete:
-    Impl::spinwait( s_threads_exec[0]->m_pool_state , ThreadsExec::Active );
-  }
-
-  s_current_function     = 0 ;
-  s_current_function_arg = 0 ;
-}
-
-/** \brief  Begin execution of the asynchronous functor */
-void ThreadsExec::start( void (*func)( ThreadsExec & , const void * ) , const void * arg )
-{
-  verify_is_process("ThreadsExec::start" , true );
-
-  if ( s_current_function || s_current_function_arg ) {
-    Kokkos::Impl::throw_runtime_exception( std::string( "ThreadsExec::start() FAILED : already executing" ) );
-  }
-
-  s_current_function     = func ;
-  s_current_function_arg = arg ;
-
-  // Activate threads:
-  for ( int i = s_thread_pool_size[0] ; 0 < i-- ; ) {
-    s_threads_exec[i]->m_pool_state = ThreadsExec::Active ;
-  }
-
-  if ( s_threads_process.m_pool_size ) {
-    // Master process is the root thread, run it:
-    (*func)( s_threads_process , arg );
-    s_threads_process.m_pool_state = ThreadsExec::Inactive ;
-  }
-}
-
-//----------------------------------------------------------------------------
-
-bool ThreadsExec::sleep()
-{
-  verify_is_process("ThreadsExec::sleep", true );
-
-  if ( & execute_sleep == s_current_function ) return false ;
-
-  fence();
-
-  ThreadsExec::global_lock();
-
-  s_current_function = & execute_sleep ;
-
-  // Activate threads:
-  for ( unsigned i = s_thread_pool_size[0] ; 0 < i ; ) {
-    s_threads_exec[--i]->m_pool_state = ThreadsExec::Active ;
-  }
-
-  return true ;
-}
-
-bool ThreadsExec::wake()
-{
-  verify_is_process("ThreadsExec::wake", true );
-
-  if ( & execute_sleep != s_current_function ) return false ;
-
-  ThreadsExec::global_unlock();
-
-  if ( s_threads_process.m_pool_base ) {
-    execute_sleep( s_threads_process , 0 );
-    s_threads_process.m_pool_state = ThreadsExec::Inactive ;
-  }
-
-  fence();
-
-  return true ;
-}
-
-//----------------------------------------------------------------------------
-
-void ThreadsExec::execute_serial( void (*func)( ThreadsExec & , const void * ) )
-{
-  s_current_function = func ;
-  s_current_function_arg = & s_threads_process ;
-
-  const unsigned begin = s_threads_process.m_pool_base ? 1 : 0 ;
-
-  for ( unsigned i = s_thread_pool_size[0] ; begin < i ; ) {
-    ThreadsExec & th = * s_threads_exec[ --i ];
-
-    th.m_pool_state = ThreadsExec::Active ;
-
-    wait_yield( th.m_pool_state , ThreadsExec::Active );
-  }
-
-  if ( s_threads_process.m_pool_base ) {
-    s_threads_process.m_pool_state = ThreadsExec::Active ;
-    (*func)( s_threads_process , 0 );
-    s_threads_process.m_pool_state = ThreadsExec::Inactive ;
-  }
-
-  s_current_function_arg = 0 ;
-  s_current_function = 0 ;
-}
-
-//----------------------------------------------------------------------------
-
-void * ThreadsExec::root_reduce_scratch()
-{
-  return s_threads_process.reduce_memory();
-}
-
-void ThreadsExec::execute_resize_scratch( ThreadsExec & exec , const void * )
-{
-  if ( exec.m_scratch ) {
-    HostSpace::decrement( exec.m_scratch );
-    exec.m_scratch = 0 ;
-  }
-
-  exec.m_scratch_reduce_end = s_threads_process.m_scratch_reduce_end ;
-  exec.m_scratch_thread_end = s_threads_process.m_scratch_thread_end ;
-
-  if ( s_threads_process.m_scratch_thread_end ) {
-
-    exec.m_scratch =
-      HostSpace::allocate( "thread_scratch" , typeid(unsigned char) , 1 , s_threads_process.m_scratch_thread_end );
-
-    unsigned * ptr = (unsigned *)( exec.m_scratch );
-    unsigned * const end = ptr + s_threads_process.m_scratch_thread_end / sizeof(unsigned);
-
-    // touch on this thread
-    while ( ptr < end ) *ptr++ = 0 ;
-  }
-}
-
-void * ThreadsExec::resize_scratch( size_t reduce_size , size_t thread_size )
-{
-  enum { ALIGN_MASK = Kokkos::Impl::MEMORY_ALIGNMENT - 1 };
-
-  fence();
-
-  const size_t old_reduce_size = s_threads_process.m_scratch_reduce_end ;
-  const size_t old_thread_size = s_threads_process.m_scratch_thread_end - s_threads_process.m_scratch_reduce_end ;
-
-  reduce_size = ( reduce_size + ALIGN_MASK ) & ~ALIGN_MASK ;
-  thread_size = ( thread_size + ALIGN_MASK ) & ~ALIGN_MASK ;
-
-  // Increase size or deallocate completely.
-
-  if ( ( old_reduce_size < reduce_size ) ||
-       ( old_thread_size < thread_size ) ||
-       ( ( reduce_size == 0 && thread_size == 0 ) &&
-         ( old_reduce_size != 0 || old_thread_size != 0 ) ) ) {
-
-    verify_is_process( "ThreadsExec::resize_scratch" , true );
-
-    s_threads_process.m_scratch_reduce_end = reduce_size ;
-    s_threads_process.m_scratch_thread_end = reduce_size + thread_size ;
-
-    execute_serial( & execute_resize_scratch );
-
-    s_threads_process.m_scratch = s_threads_exec[0]->m_scratch ;
-  }
-
-  return s_threads_process.m_scratch ;
-}
-
-//----------------------------------------------------------------------------
-
-void ThreadsExec::print_configuration( std::ostream & s , const bool detail )
-{
-  verify_is_process("ThreadsExec::print_configuration",false);
-
-  fence();
-
-  const unsigned numa_count       = Kokkos::hwloc::get_available_numa_count();
-  const unsigned cores_per_numa   = Kokkos::hwloc::get_available_cores_per_numa();
-  const unsigned threads_per_core = Kokkos::hwloc::get_available_threads_per_core();
-
-  // Forestall compiler warnings for unused variables.
-  (void) numa_count;
-  (void) cores_per_numa;
-  (void) threads_per_core;
-
-  s << "Kokkos::Threads" ;
-
-#if defined( KOKKOS_HAVE_PTHREAD )
-  s << " KOKKOS_HAVE_PTHREAD" ;
-#endif
-#if defined( KOKKOS_HAVE_HWLOC )
-  s << " hwloc[" << numa_count << "x" << cores_per_numa << "x" << threads_per_core << "]" ;
-#endif
-
-  if ( s_thread_pool_size[0] ) {
-    s << " threads[" << s_thread_pool_size[0] << "]"
-      << " threads_per_numa[" << s_thread_pool_size[1] << "]"
-      << " threads_per_core[" << s_thread_pool_size[2] << "]"
-      ;
-    if ( 0 == s_threads_process.m_pool_base ) { s << " Asynchronous" ; }
-    s << " ReduceScratch[" << s_current_reduce_size << "]"
-      << " SharedScratch[" << s_current_shared_size << "]" ;
-    s << std::endl ;
-
-    if ( detail ) {
-
-      execute_serial( & execute_get_binding );
-
-      for ( int i = 0 ; i < s_thread_pool_size[0] ; ++i ) {
-        ThreadsExec * const th = s_threads_exec[i] ;
-        s << "  Thread hwloc("
-          << s_threads_coord[i].first << "."
-          << s_threads_coord[i].second << ")" ;
-
-        s_threads_coord[i].first  = ~0u ;
-        s_threads_coord[i].second = ~0u ;
-
-        if ( th ) {
-          const int rank_rev = th->m_pool_size - ( th->m_pool_rank + 1 );
-
-          s << " rank(" << th->m_pool_rank << ")" ;
-
-          if ( th->m_pool_fan_size ) {
-            s << " Fan{" ;
-            for ( int j = 0 ; j < th->m_pool_fan_size ; ++j ) {
-              s << " " << th->m_pool_base[rank_rev+(1<<j)]->m_pool_rank ;
-            }
-            s << " }" ;
-          }
-
-          if ( th == & s_threads_process ) {
-            s << " is_process" ;
-          }
-        }
-        s << std::endl ;
-      }
-    }
-  }
-  else {
-    s << " not initialized" << std::endl ;
-  }
-}
-
-//----------------------------------------------------------------------------
-
-int ThreadsExec::is_initialized()
-{ return 0 != s_threads_exec[0] ; }
-
-void ThreadsExec::initialize( unsigned thread_count ,
-                              unsigned use_numa_count ,
-                              unsigned use_cores_per_numa ,
-                              bool allow_asynchronous_threadpool )
-{
-  static const Sentinel sentinel ;
-
-  const bool is_initialized = 0 != s_thread_pool_size[0] ;
-
-  unsigned thread_spawn_failed = 0 ;
-
-  for ( int i = 0; i < ThreadsExec::MAX_THREAD_COUNT ; i++)
-    s_threads_exec[i] = NULL;
-
-  if ( ! is_initialized ) {
-
-    // If thread_count, use_numa_count, or use_cores_per_numa are zero
-    // then they will be given default values based upon hwloc detection
-    // and allowed asynchronous execution.
-
-    const bool hwloc_avail = hwloc::available();
-
-    const unsigned thread_spawn_begin =
-      hwloc::thread_mapping( "Kokkos::Threads::initialize" ,
-                             allow_asynchronous_threadpool ,
-                             thread_count ,
-                             use_numa_count ,
-                             use_cores_per_numa ,
-                             s_threads_coord );
-
-    const std::pair<unsigned,unsigned> proc_coord = s_threads_coord[0] ;
-
-    if ( thread_spawn_begin ) {
-      // Synchronous with s_threads_coord[0] as the process core
-      // Claim entry #0 for binding the process core.
-      s_threads_coord[0] = std::pair<unsigned,unsigned>(~0u,~0u);
-    }
-
-    s_thread_pool_size[0]    = thread_count ;
-    s_thread_pool_size[1] = s_thread_pool_size[0] / use_numa_count ;
-    s_thread_pool_size[2] = s_thread_pool_size[1] / use_cores_per_numa ;
-    s_current_function = & execute_function_noop ; // Initialization work function
-
-    for ( unsigned ith = thread_spawn_begin ; ith < thread_count ; ++ith ) {
-
-      s_threads_process.m_pool_state = ThreadsExec::Inactive ;
-
-      // If hwloc available then spawned thread will
-      // choose its own entry in 's_threads_coord'
-      // otherwise specify the entry.
-      s_current_function_arg = (void*)static_cast<uintptr_t>( hwloc_avail ? ~0u : ith );
-
-      // Spawn thread executing the 'driver()' function.
-      // Wait until spawned thread has attempted to initialize.
-      // If spawning and initialization is successfull then
-      // an entry in 's_threads_exec' will be assigned.
-      if ( ThreadsExec::spawn() ) {
-        wait_yield( s_threads_process.m_pool_state , ThreadsExec::Inactive );
-      }
-      if ( s_threads_process.m_pool_state == ThreadsExec::Terminating ) break ;
-    }
-
-    // Wait for all spawned threads to deactivate before zeroing the function.
-
-    for ( unsigned ith = thread_spawn_begin ; ith < thread_count ; ++ith ) {
-      // Try to protect against cache coherency failure by casting to volatile.
-      ThreadsExec * const th = ((ThreadsExec * volatile *)s_threads_exec)[ith] ;
-      if ( th ) {
-        wait_yield( th->m_pool_state , ThreadsExec::Active );
-      }
-      else {
-        ++thread_spawn_failed ;
-      }
-    }
-
-    s_current_function     = 0 ;
-    s_current_function_arg = 0 ;
-    s_threads_process.m_pool_state = ThreadsExec::Inactive ;
-
-    if ( ! thread_spawn_failed ) {
-      // Bind process to the core on which it was located before spawning occured
-      Kokkos::hwloc::bind_this_thread( proc_coord );
-
-      if ( thread_spawn_begin ) { // Include process in pool.
-        s_threads_exec[0]                 = & s_threads_process ;
-        s_threads_process.m_pool_base     = s_threads_exec ;
-        s_threads_process.m_pool_rank     = thread_count - 1 ; // Reversed for scan-compatible reductions
-        s_threads_process.m_pool_size     = thread_count ;
-        s_threads_process.m_pool_fan_size = fan_size( s_threads_process.m_pool_rank , s_threads_process.m_pool_size );
-      }
-      else {
-        s_threads_process.m_pool_base = 0 ;
-        s_threads_process.m_pool_rank = 0 ;
-        s_threads_process.m_pool_size = 0 ;
-        s_threads_process.m_pool_fan_size = 0 ;
-      }
-
-      // Initial allocations:
-      ThreadsExec::resize_scratch( 1024 , 1024 );
-    }
-    else {
-      s_thread_pool_size[0]    = 0 ;
-      s_thread_pool_size[1] = 0 ;
-      s_thread_pool_size[2] = 0 ;
-    }
-  }
-
-  if ( is_initialized || thread_spawn_failed ) {
-
-    std::ostringstream msg ;
-
-    msg << "Kokkos::Threads::initialize ERROR" ;
-
-    if ( is_initialized ) {
-      msg << " : already initialized" ;
-    }
-    if ( thread_spawn_failed ) {
-      msg << " : failed to spawn " << thread_spawn_failed << " threads" ;
-    }
-
-    Kokkos::Impl::throw_runtime_exception( msg.str() );
-  }
-}
-
-//----------------------------------------------------------------------------
-
-void ThreadsExec::finalize()
-{
-  verify_is_process("ThreadsExec::finalize",false);
-
-  fence();
-
-  resize_scratch(0,0);
-
-  const unsigned begin = s_threads_process.m_pool_base ? 1 : 0 ;
-
-  for ( unsigned i = s_thread_pool_size[0] ; begin < i-- ; ) {
-
-    if ( s_threads_exec[i] ) {
-
-      s_threads_exec[i]->m_pool_state = ThreadsExec::Terminating ;
-
-      wait_yield( s_threads_process.m_pool_state , ThreadsExec::Inactive );
-
-      s_threads_process.m_pool_state = ThreadsExec::Inactive ;
-    }
-
-    s_threads_pid[i] = 0 ;
-  }
-
-  if ( s_threads_process.m_pool_base ) {
-    ( & s_threads_process )->~ThreadsExec();
-    s_threads_exec[0] = 0 ;
-  }
-
-  Kokkos::hwloc::unbind_this_thread();
-
-  s_thread_pool_size[0] = 0 ;
-  s_thread_pool_size[1] = 0 ;
-  s_thread_pool_size[2] = 0 ;
-
-  // Reset master thread to run solo.
-  s_threads_process.m_pool_base     = 0 ;
-  s_threads_process.m_pool_rank     = 0 ;
-  s_threads_process.m_pool_size     = 1 ;
-  s_threads_process.m_pool_fan_size = 0 ;
-  s_threads_process.m_pool_state = ThreadsExec::Inactive ;
-}
-
-//----------------------------------------------------------------------------
-
-} /* namespace Impl */
-} /* namespace Kokkos */
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-
-// you cannot dereference a NULL pointer!
-#if 0
-Threads & Threads::instance(int)
-{
-  static Threads * const t = 0 ;
-  return *t ;
-}
-#endif
-
-int Threads::thread_pool_size( int depth )
-{
-  return Impl::s_thread_pool_size[depth];
-}
-
-#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
-int Threads::thread_pool_rank()
-{
-  const pthread_t pid = pthread_self();
-  int i = 0;
-  while ( ( i < Impl::s_thread_pool_size[0] ) && ( pid != Impl::s_threads_pid[i] ) ) { ++i ; }
-  return i ;
-}
-#endif
-
-} /* namespace Kokkos */
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#endif /* #if defined( KOKKOS_HAVE_PTHREAD ) || defined( KOKKOS_HAVE_WINTHREAD ) */
-
diff --git a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp
deleted file mode 100644
index 419809d242..0000000000
--- a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp
+++ /dev/null
@@ -1,709 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_THREADSEXEC_HPP
-#define KOKKOS_THREADSEXEC_HPP
-
-#include <stdio.h>
-
-#include <utility>
-#include <impl/Kokkos_spinwait.hpp>
-
-#include <Kokkos_Atomic.hpp>
-
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-//----------------------------------------------------------------------------
-
-template< class > struct ThreadsExecAdapter ;
-
-//----------------------------------------------------------------------------
-
-class ThreadsExecTeamMember ;
-
-class ThreadsExec {
-public:
-
-  // Fan array has log_2(NT) reduction threads plus 2 scan threads
-  // Currently limited to 16k threads.
-  enum { MAX_FAN_COUNT    = 16 };
-  enum { MAX_THREAD_COUNT = 1 << ( MAX_FAN_COUNT - 2 ) };
-  enum { VECTOR_LENGTH    = 8 };
-
-  /** \brief States of a worker thread */
-  enum { Terminating ///<  Termination in progress
-       , Inactive    ///<  Exists, waiting for work
-       , Active      ///<  Exists, performing work
-       , Rendezvous  ///<  Exists, waiting in a barrier or reduce
-
-       , ScanCompleted
-       , ScanAvailable
-       , ReductionAvailable
-       };
-
-private:
-
-  friend class ThreadsExecTeamMember ;
-  friend class Kokkos::Threads ;
-
-  // Fan-in operations' root is the highest ranking thread
-  // to place the 'scan' reduction intermediate values on
-  // the threads that need them.
-  // For a simple reduction the thread location is arbitrary.
-
-  /** \brief  Reduction memory reserved for team reductions */
-  enum { REDUCE_TEAM_BASE = 512 };
-
-  ThreadsExec * const * m_pool_base ; ///< Base for pool fan-in
-
-  void        * m_scratch ;
-  int           m_scratch_reduce_end ;
-  int           m_scratch_thread_end ;
-  int           m_pool_rank ;
-  int           m_pool_size ;
-  int           m_pool_fan_size ;
-  int volatile  m_pool_state ;  ///< State for global synchronizations
-
-
-  static void global_lock();
-  static void global_unlock();
-  static bool spawn();
-
-  static void execute_resize_scratch( ThreadsExec & , const void * );
-  static void execute_sleep(          ThreadsExec & , const void * );
-  static void execute_get_binding(    ThreadsExec & , const void * );
-
-  ThreadsExec( const ThreadsExec & );
-  ThreadsExec & operator = ( const ThreadsExec & );
-
-  static void execute_serial( void (*)( ThreadsExec & , const void * ) );
-
-public:
-
-  KOKKOS_INLINE_FUNCTION int pool_size() const { return m_pool_size ; }
-  KOKKOS_INLINE_FUNCTION int pool_rank() const { return m_pool_rank ; }
-
-  static int get_thread_count();
-  static ThreadsExec * get_thread( const int init_thread_rank );
-
-  inline void * reduce_memory() const { return ((unsigned char *) m_scratch ); }
-  inline void * scratch_memory() const { return ((unsigned char *) m_scratch ) + m_scratch_reduce_end ; }
-
-  static void driver(void);
-
-  ~ThreadsExec();
-  ThreadsExec();
-
-  static void * resize_scratch( size_t reduce_size , size_t thread_size );
-
-  static void * root_reduce_scratch();
-
-  static bool is_process();
-
-  static void verify_is_process( const std::string & , const bool initialized );
-
-  static int is_initialized();
-
-  static void initialize( unsigned thread_count ,
-                          unsigned use_numa_count ,
-                          unsigned use_cores_per_numa ,
-                          bool allow_asynchronous_threadpool );
-
-  static void finalize();
-
-  /* Given a requested team size, return valid team size */
-  static unsigned team_size_valid( unsigned );
-
-  static void print_configuration( std::ostream & , const bool detail = false );
-
-  //------------------------------------
-
-  static void wait_yield( volatile int & , const int );
-
-  //------------------------------------
-  // All-thread functions:
-
-  template< class Functor >
-  inline
-  void fan_in_reduce( const Functor & f ) const
-    {
-      typedef ReduceAdapter< Functor > Reduce ;
-
-      const int rev_rank  = m_pool_size - ( m_pool_rank + 1 );
-
-      for ( int i = 0 ; i < m_pool_fan_size ; ++i ) {
-
-        ThreadsExec & fan = *m_pool_base[ rev_rank + ( 1 << i ) ] ;
-
-        Impl::spinwait( fan.m_pool_state , ThreadsExec::Active );
-
-        Reduce::join( f , reduce_memory() , fan.reduce_memory() );
-      }
-
-      if ( ! rev_rank ) {
-        Reduce::final( f , reduce_memory() );
-      }
-    }
-
-  inline
-  void fan_in() const
-    {
-      const int rev_rank = m_pool_size - ( m_pool_rank + 1 );
-
-      for ( int i = 0 ; i < m_pool_fan_size ; ++i ) {
-        Impl::spinwait( m_pool_base[rev_rank+(1<<i)]->m_pool_state , ThreadsExec::Active );
-      }
-    }
-
-  template< class FunctorType >
-  inline
-  void scan_large( const FunctorType & f )
-    {
-      // Sequence of states:
-      //  0) Active             : entry and exit state
-      //  1) ReductionAvailable : reduction value available
-      //  2) ScanAvailable      : inclusive scan value available
-      //  3) Rendezvous         : All threads inclusive scan value are available
-      //  4) ScanCompleted      : exclusive scan value copied
-
-      typedef ReduceAdapter< FunctorType > Reduce ;
-      typedef typename Reduce::scalar_type scalar_type ;
-
-      const int      rev_rank = m_pool_size - ( m_pool_rank + 1 );
-      const unsigned count    = Reduce::value_count( f );
-
-      scalar_type * const work_value = (scalar_type *) reduce_memory();
-
-      //--------------------------------
-      // Fan-in reduction with highest ranking thread as the root
-      for ( int i = 0 ; i < m_pool_fan_size ; ++i ) {
-        ThreadsExec & fan = *m_pool_base[ rev_rank + (1<<i) ];
-
-        // Wait: Active -> ReductionAvailable (or ScanAvailable)
-        Impl::spinwait( fan.m_pool_state , ThreadsExec::Active );
-        Reduce::join( f , work_value , fan.reduce_memory() );
-      }
-
-      // Copy reduction value to scan value before releasing from this phase.
-      for ( unsigned i = 0 ; i < count ; ++i ) { work_value[i+count] = work_value[i] ; }
-
-      if ( rev_rank ) {
-
-        // Set: Active -> ReductionAvailable
-        m_pool_state = ThreadsExec::ReductionAvailable ;
-
-        // Wait for contributing threads' scan value to be available.
-        if ( ( 1 << m_pool_fan_size ) < ( m_pool_rank + 1 ) ) {
-          ThreadsExec & th = *m_pool_base[ rev_rank + ( 1 << m_pool_fan_size ) ] ;
-
-          // Wait: Active             -> ReductionAvailable
-          // Wait: ReductionAvailable -> ScanAvailable
-          Impl::spinwait( th.m_pool_state , ThreadsExec::Active );
-          Impl::spinwait( th.m_pool_state , ThreadsExec::ReductionAvailable );
-
-          Reduce::join( f , work_value + count , ((scalar_type *)th.reduce_memory()) + count );
-        }
-
-        // This thread has completed inclusive scan
-        // Set: ReductionAvailable -> ScanAvailable
-        m_pool_state = ThreadsExec::ScanAvailable ;
-
-        // Wait for all threads to complete inclusive scan
-        // Wait: ScanAvailable -> Rendezvous
-        Impl::spinwait( m_pool_state , ThreadsExec::ScanAvailable );
-      }
-
-      //--------------------------------
-
-      for ( int i = 0 ; i < m_pool_fan_size ; ++i ) {
-        ThreadsExec & fan = *m_pool_base[ rev_rank + (1<<i) ];
-        // Wait: ReductionAvailable -> ScanAvailable
-        Impl::spinwait( fan.m_pool_state , ThreadsExec::ReductionAvailable );
-        // Set: ScanAvailable -> Rendezvous
-        fan.m_pool_state = ThreadsExec::Rendezvous ;
-      }
-
-      // All threads have completed the inclusive scan.
-      // All non-root threads are in the Rendezvous state.
-      // Threads are free to overwrite their reduction value.
-      //--------------------------------
-
-      if ( ( rev_rank + 1 ) < m_pool_size ) {
-        // Exclusive scan: copy the previous thread's inclusive scan value
-
-        ThreadsExec & th = *m_pool_base[ rev_rank + 1 ] ; // Not the root thread
-
-        const scalar_type * const src_value = ((scalar_type *)th.reduce_memory()) + count ;
-
-        for ( unsigned j = 0 ; j < count ; ++j ) { work_value[j] = src_value[j]; }
-      }
-      else {
-        (void) Reduce::init( f , work_value );
-      }
-
-      //--------------------------------
-      // Wait for all threads to copy previous thread's inclusive scan value
-      // Wait for all threads: Rendezvous -> ScanCompleted
-      for ( int i = 0 ; i < m_pool_fan_size ; ++i ) {
-        Impl::spinwait( m_pool_base[ rev_rank + (1<<i) ]->m_pool_state , ThreadsExec::Rendezvous );
-      }
-      if ( rev_rank ) {
-        // Set: ScanAvailable -> ScanCompleted
-        m_pool_state = ThreadsExec::ScanCompleted ;
-        // Wait: ScanCompleted -> Active
-        Impl::spinwait( m_pool_state , ThreadsExec::ScanCompleted );
-      }
-      // Set: ScanCompleted -> Active
-      for ( int i = 0 ; i < m_pool_fan_size ; ++i ) {
-        m_pool_base[ rev_rank + (1<<i) ]->m_pool_state = ThreadsExec::Active ;
-      }
-    }
-
-  template< class FunctorType >
-  inline
-  void scan_small( const FunctorType & f )
-    {
-      typedef ReduceAdapter< FunctorType > Reduce ;
-      typedef typename Reduce::scalar_type scalar_type ;
-
-      const int      rev_rank = m_pool_size - ( m_pool_rank + 1 );
-      const unsigned count    = Reduce::value_count( f );
-
-      scalar_type * const work_value = (scalar_type *) reduce_memory();
-
-      //--------------------------------
-      // Fan-in reduction with highest ranking thread as the root
-      for ( int i = 0 ; i < m_pool_fan_size ; ++i ) {
-        // Wait: Active -> Rendezvous
-        Impl::spinwait( m_pool_base[ rev_rank + (1<<i) ]->m_pool_state , ThreadsExec::Active );
-      }
-
-      for ( unsigned i = 0 ; i < count ; ++i ) { work_value[i+count] = work_value[i]; }
-
-      if ( rev_rank ) {
-        m_pool_state = ThreadsExec::Rendezvous ;
-        // Wait: Rendezvous -> Active
-        Impl::spinwait( m_pool_state , ThreadsExec::Rendezvous );
-      }
-      else {
-        // Root thread does the thread-scan before releasing threads
-
-        scalar_type * ptr_prev = 0 ;
-
-        for ( int rank = 0 ; rank < m_pool_size ; ++rank ) {
-          scalar_type * const ptr = (scalar_type *) get_thread( rank )->reduce_memory();
-          if ( rank ) {
-            for ( unsigned i = 0 ; i < count ; ++i ) { ptr[i] = ptr_prev[ i + count ]; }
-            Reduce::join( f , ptr + count , ptr );
-          }
-          else {
-            (void) Reduce::init( f , ptr );
-          }
-          ptr_prev = ptr ;
-        }
-      }
-
-      for ( int i = 0 ; i < m_pool_fan_size ; ++i ) {
-        m_pool_base[ rev_rank + (1<<i) ]->m_pool_state = ThreadsExec::Active ;
-      }
-    }
-
-  //------------------------------------
-  /** \brief  Wait for previous asynchronous functor to
-   *          complete and release the Threads device.
-   *          Acquire the Threads device and start this functor.
-   */
-  static void start( void (*)( ThreadsExec & , const void * ) , const void * );
-
-/*
-  static unsigned team_max();
-  static unsigned team_recommended();
-  static unsigned hardware_thread_id();
-  static unsigned max_hardware_threads();
-*/
-
-  static int  in_parallel();
-  static void fence();
-  static bool sleep();
-  static bool wake();
-};
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-class ThreadsExecTeamMember {
-private:
-
-  enum { TEAM_REDUCE_SIZE = 512 };
-
-  typedef Kokkos::Threads execution_space ;
-  typedef execution_space::scratch_memory_space space ;
-
-  Impl::ThreadsExec   & m_exec ;
-  space                 m_team_shared ;
-  ThreadsExec * const * m_team_base ; ///< Base for team fan-in
-  int                   m_team_shared_size ;
-  int                   m_team_size ;
-  int                   m_team_rank ;
-  int                   m_team_rank_rev ;
-  int                   m_league_size ;
-  int                   m_league_end ;
-  int                   m_league_rank ;
-
-  inline
-  void set_team_shared()
-    { new( & m_team_shared ) space( ((char *) (*m_team_base)->scratch_memory()) + TEAM_REDUCE_SIZE , m_team_shared_size ); }
-  
-  // Fan-in and wait until the matching fan-out is called.
-  // The root thread which does not wait will return true.
-  // All other threads will return false during the fan-out.
-  KOKKOS_INLINE_FUNCTION bool team_fan_in() const
-    {
-      int n , j ;
-
-      // Wait for fan-in threads
-      for ( n = 1 ; ( ! ( m_team_rank_rev & n ) ) && ( ( j = m_team_rank_rev + n ) < m_team_size ) ; n <<= 1 ) {
-        Impl::spinwait( m_team_base[j]->m_pool_state , ThreadsExec::Active );
-      }
-
-      // If not root then wait for release
-      if ( m_team_rank_rev ) {
-        m_exec.m_pool_state = ThreadsExec::Rendezvous ;
-        Impl::spinwait( m_exec.m_pool_state , ThreadsExec::Rendezvous );
-      }
-
-      return ! m_team_rank_rev ;
-    }
-
-  KOKKOS_INLINE_FUNCTION void team_fan_out() const
-    {
-      int n , j ;
-      for ( n = 1 ; ( ! ( m_team_rank_rev & n ) ) && ( ( j = m_team_rank_rev + n ) < m_team_size ) ; n <<= 1 ) {
-        m_team_base[j]->m_pool_state = ThreadsExec::Active ;
-      }
-    }
-
-public:
-
-  KOKKOS_INLINE_FUNCTION static int team_reduce_size() { return TEAM_REDUCE_SIZE ; }
-
-  KOKKOS_INLINE_FUNCTION
-  const execution_space::scratch_memory_space & team_shmem() const
-    { return m_team_shared ; }
-
-  KOKKOS_INLINE_FUNCTION int league_rank() const { return m_league_rank ; }
-  KOKKOS_INLINE_FUNCTION int league_size() const { return m_league_size ; }
-  KOKKOS_INLINE_FUNCTION int team_rank() const { return m_team_rank ; }
-  KOKKOS_INLINE_FUNCTION int team_size() const { return m_team_size ; }
-
-  KOKKOS_INLINE_FUNCTION void team_barrier() const
-    {
-      team_fan_in();
-      team_fan_out();
-    }
-
-  template< typename Type >
-  KOKKOS_INLINE_FUNCTION Type team_reduce( const Type & value ) const
-    {
-      // Make sure there is enough scratch space:
-      typedef typename if_c< sizeof(Type) < ThreadsExec::REDUCE_TEAM_BASE , Type , void >::type type ;
-
-      *((volatile type*) m_exec.scratch_memory() ) = value ;
-
-      memory_fence();
-
-      type & accum = *((type *) m_team_base[0]->scratch_memory() );
-
-      if ( team_fan_in() ) {
-        for ( int i = 1 ; i < m_team_size ; ++i ) {
-          accum += *((type *) m_team_base[i]->scratch_memory() );
-        }
-        memory_fence();
-      }
-
-      team_fan_out();
-
-      return accum ;
-    }
-
-  /** \brief  Intra-team exclusive prefix sum with team_rank() ordering
-   *          with intra-team non-deterministic ordering accumulation.
-   *
-   *  The global inter-team accumulation value will, at the end of the
-   *  league's parallel execution, be the scan's total.
-   *  Parallel execution ordering of the league's teams is non-deterministic.
-   *  As such the base value for each team's scan operation is similarly
-   *  non-deterministic.
-   */
-  template< typename ArgType >
-  KOKKOS_INLINE_FUNCTION ArgType team_scan( const ArgType & value , ArgType * const global_accum ) const
-    {
-      // Make sure there is enough scratch space:
-      typedef typename if_c< sizeof(ArgType) < ThreadsExec::REDUCE_TEAM_BASE , ArgType , void >::type type ;
-
-      volatile type * const work_value  = ((type*) m_exec.scratch_memory());
-
-      *work_value = value ;
-
-      memory_fence();
-
-      if ( team_fan_in() ) {
-        // The last thread to synchronize returns true, all other threads wait for team_fan_out()
-        // m_team_base[0]                 == highest ranking team member
-        // m_team_base[ m_team_size - 1 ] == lowest ranking team member
-        //
-        // 1) copy from lower to higher rank, initialize lowest rank to zero
-        // 2) prefix sum from lowest to highest rank, skipping lowest rank
-
-        type accum = 0 ;
-
-        if ( global_accum ) {
-          for ( int i = m_team_size ; i-- ; ) {
-            type & val = *((type*) m_team_base[i]->scratch_memory());
-            accum += val ;
-          }
-          accum = atomic_fetch_add( global_accum , accum );
-        }
-
-        for ( int i = m_team_size ; i-- ; ) {
-          type & val = *((type*) m_team_base[i]->scratch_memory());
-          const type offset = accum ;
-          accum += val ;
-          val = offset ;
-        }
-
-        memory_fence();
-      }
-
-      team_fan_out();
-
-      return *work_value ;
-    }
-
-  /** \brief  Intra-team exclusive prefix sum with team_rank() ordering.
-   *
-   *  The highest rank thread can compute the reduction total as
-   *    reduction_total = dev.team_scan( value ) + value ;
-   */
-  template< typename ArgType >
-  KOKKOS_INLINE_FUNCTION ArgType team_scan( const ArgType & value ) const
-    { return this-> template team_scan<ArgType>( value , 0 ); }
-
-  //----------------------------------------
-  // Private for the driver
-
-  template< class WorkArgTag >
-  ThreadsExecTeamMember( Impl::ThreadsExec & exec
-                       , const TeamPolicy< execution_space , WorkArgTag > & team 
-                       , const int shared_size )
-    : m_exec( exec )
-    , m_team_shared(0,0)
-    , m_team_base(0)
-    , m_team_shared_size( shared_size )
-    , m_team_size(0)
-    , m_team_rank(0)
-    , m_team_rank_rev(0)
-    , m_league_size(0)
-    , m_league_end(0)
-    , m_league_rank(0)
-    {
-      if ( team.league_size() ) {
-        // Execution is using device-team interface:
-
-        const int pool_rank_rev = exec.pool_size() - ( exec.pool_rank() + 1 );
-        const int team_rank_rev = pool_rank_rev % team.team_alloc();
-
-        // May be using fewer threads per team than a multiple of threads per core,
-        // some threads will idle.
-
-        if ( team_rank_rev < team.team_size() ) {
-          const size_t pool_league_size     = exec.pool_size() / team.team_alloc() ;
-          const size_t pool_league_rank_rev = pool_rank_rev / team.team_alloc() ;
-          const size_t pool_league_rank     = pool_league_size - ( pool_league_rank_rev + 1 );
-
-          m_team_base        = exec.m_pool_base + team.team_alloc() * pool_league_rank_rev ;
-          m_team_size        = team.team_size() ;
-          m_team_rank        = team.team_size() - ( team_rank_rev + 1 );
-          m_team_rank_rev    = team_rank_rev ;
-          m_league_size      = team.league_size();
-          m_league_rank      = ( team.league_size() *  pool_league_rank    ) / pool_league_size ;
-          m_league_end       = ( team.league_size() * (pool_league_rank+1) ) / pool_league_size ;
-
-          set_team_shared();
-        }
-      }
-    }
-
-  bool valid() const
-    { return m_league_rank < m_league_end ; }
-
-  void next()
-    {
-      if ( ++m_league_rank < m_league_end ) {
-        team_barrier();
-        set_team_shared();
-      }
-    }
-};
-
-} /* namespace Impl */
-} /* namespace Kokkos */
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-
-inline int Threads::in_parallel()
-{ return Impl::ThreadsExec::in_parallel(); }
-
-inline int Threads::is_initialized()
-{ return Impl::ThreadsExec::is_initialized(); }
-
-inline void Threads::initialize(
-  unsigned threads_count ,
-  unsigned use_numa_count ,
-  unsigned use_cores_per_numa ,
-  bool allow_asynchronous_threadpool )
-{
-  Impl::ThreadsExec::initialize( threads_count , use_numa_count , use_cores_per_numa , allow_asynchronous_threadpool );
-}
-
-inline void Threads::finalize()
-{
-  Impl::ThreadsExec::finalize();
-}
-
-inline void Threads::print_configuration( std::ostream & s , const bool detail )
-{
-  Impl::ThreadsExec::print_configuration( s , detail );
-}
-
-inline bool Threads::sleep()
-{ return Impl::ThreadsExec::sleep() ; }
-
-inline bool Threads::wake()
-{ return Impl::ThreadsExec::wake() ; }
-
-inline void Threads::fence()
-{ Impl::ThreadsExec::fence() ; }
-
-} /* namespace Kokkos */
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-
-template < class WorkArgTag >
-class TeamPolicy< Kokkos::Threads , WorkArgTag > {
-private:
-
-  int m_league_size ;
-  int m_team_size ;
-  int m_team_alloc ;
-
-  inline
-  void init( const int league_size_request 
-           , const int team_size_request )
-   {
-      const int pool_size  = execution_space::thread_pool_size(0);
-      const int team_max   = execution_space::thread_pool_size(1);
-      const int team_grain = execution_space::thread_pool_size(2);
-
-      m_league_size = league_size_request ;
-
-      m_team_size = team_size_request < team_max ?
-                    team_size_request : team_max ;
-
-      // Round team size up to a multiple of 'team_gain'
-      const int team_size_grain = team_grain * ( ( m_team_size + team_grain - 1 ) / team_grain );
-      const int team_count      = pool_size / team_size_grain ;
-
-      // Constraint : pool_size = m_team_alloc * team_count
-      m_team_alloc = pool_size / team_count ;
-   }
-
-
-public:
-
-  typedef Impl::ExecutionPolicyTag   kokkos_tag ;      ///< Concept tag
-  typedef Kokkos::Threads            execution_space ; ///< Execution space
-
-  inline int team_size() const { return m_team_size ; }
-  inline int team_alloc() const { return m_team_alloc ; }
-  inline int league_size() const { return m_league_size ; }
-
-  /** \brief  Specify league size, request team size */
-  TeamPolicy( execution_space & , int league_size_request , int team_size_request )
-    : m_league_size(0)
-    , m_team_size(0)
-    , m_team_alloc(0)
-    { init(league_size_request,team_size_request); }
-
-  TeamPolicy( int league_size_request , int team_size_request )
-    : m_league_size(0)
-    , m_team_size(0)
-    , m_team_alloc(0)
-    { init(league_size_request,team_size_request); }
-
-  template< class FunctorType >
-  inline static
-  int team_size_max( const FunctorType & )
-    { return execution_space::thread_pool_size(1); }
-
-  typedef Impl::ThreadsExecTeamMember member_type ;
-
-  friend class Impl::ThreadsExecTeamMember ;
-};
-
-} /* namespace Kokkos */
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#endif /* #define KOKKOS_THREADSEXEC_HPP */
-
diff --git a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec_base.cpp b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec_base.cpp
deleted file mode 100644
index 392eeaa275..0000000000
--- a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec_base.cpp
+++ /dev/null
@@ -1,254 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#include <Kokkos_Macros.hpp>
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#if defined( KOKKOS_HAVE_PTHREAD )
-
-/* Standard 'C' Linux libraries */
-
-#include <pthread.h>
-#include <sched.h>
-#include <errno.h>
-
-/* Standard C++ libaries */
-
-#include <cstdlib>
-#include <string>
-#include <iostream>
-#include <stdexcept>
-
-#include <Kokkos_Threads.hpp>
-
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-namespace {
-
-pthread_mutex_t host_internal_pthread_mutex = PTHREAD_MUTEX_INITIALIZER ;
-
-// Pthreads compatible driver.
-// Recovery from an exception would require constant intra-thread health
-// verification; which would negatively impact runtime.  As such simply
-// abort the process.
-
-void * internal_pthread_driver( void * )
-{
-  try {
-    ThreadsExec::driver();
-  }
-  catch( const std::exception & x ) {
-    std::cerr << "Exception thrown from worker thread: " << x.what() << std::endl ;
-    std::cerr.flush();
-    std::abort();
-  }
-  catch( ... ) {
-    std::cerr << "Exception thrown from worker thread" << std::endl ;
-    std::cerr.flush();
-    std::abort();
-  }
-  return NULL ;
-}
-
-} // namespace
-
-//----------------------------------------------------------------------------
-// Spawn a thread
-
-bool ThreadsExec::spawn()
-{
-  bool result = false ;
-
-  pthread_attr_t attr ;
-
-  if ( 0 == pthread_attr_init( & attr ) ||
-       0 == pthread_attr_setscope(       & attr, PTHREAD_SCOPE_SYSTEM ) ||
-       0 == pthread_attr_setdetachstate( & attr, PTHREAD_CREATE_DETACHED ) ) {
-
-    pthread_t pt ;
-
-    result = 0 == pthread_create( & pt, & attr, internal_pthread_driver, 0 );
-  }
-
-  pthread_attr_destroy( & attr );
-
-  return result ;
-}
-
-//----------------------------------------------------------------------------
-
-bool ThreadsExec::is_process()
-{
-  static const pthread_t master_pid = pthread_self();
-
-  return pthread_equal( master_pid , pthread_self() );
-}
-
-void ThreadsExec::global_lock()
-{
-  pthread_mutex_lock( & host_internal_pthread_mutex );
-}
-
-void ThreadsExec::global_unlock()
-{
-  pthread_mutex_unlock( & host_internal_pthread_mutex );
-}
-
-//----------------------------------------------------------------------------
-
-void ThreadsExec::wait_yield( volatile int & flag , const int value )
-{
-  while ( value == flag ) { sched_yield(); }
-}
-
-} // namespace Impl
-} // namespace Kokkos
-
-/* end #if defined( KOKKOS_HAVE_PTHREAD ) */
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#elif defined( KOKKOS_HAVE_WINTHREAD )
-
-/* Windows libraries */
-#include <windows.h>
-#include <process.h>
-
-/* Standard C++ libaries */
-
-#include <cstdlib>
-#include <string>
-#include <iostream>
-#include <stdexcept>
-
-#include <Kokkos_Threads.hpp>
-
-//----------------------------------------------------------------------------
-// Driver for each created pthread
-
-namespace Kokkos {
-namespace Impl {
-namespace {
-
-unsigned WINAPI internal_winthread_driver( void * arg )
-{
-  ThreadsExec::driver();
-
-  return 0 ;
-}
-
-class ThreadLockWindows {
-private:
-  CRITICAL_SECTION  m_handle ;
-
-  ~ThreadLockWindows()
-  { DeleteCriticalSection( & m_handle ); }
-
-  ThreadLockWindows();
-  { InitializeCriticalSection( & m_handle ); }
-
-  ThreadLockWindows( const ThreadLockWindows & );
-  ThreadLockWindows & operator = ( const ThreadLockWindows & );
-
-public:
-
-  static ThreadLockWindows & singleton();
-
-  void lock()
-  { EnterCriticalSection( & m_handle ); }
-
-  void unlock()
-  { LeaveCriticalSection( & m_handle ); }
-};
-
-ThreadLockWindows & ThreadLockWindows::singleton()
-{ static ThreadLockWindows self ; return self ; }
-
-} // namespace <>
-} // namespace Kokkos
-} // namespace Impl
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-// Spawn this thread
-
-bool ThreadsExec::spawn()
-{
-  unsigned Win32ThreadID = 0 ;
-
-  HANDLE handle =
-    _beginthreadex(0,0,internal_winthread_driver,0,0, & Win32ThreadID );
-
-  return ! handle ;
-}
-
-bool ThreadsExec::is_process() { return true ; }
-
-void ThreadsExec::global_lock()
-{ ThreadLockWindows::singleton().lock(); }
-
-void ThreadsExec::global_unlock()
-{ ThreadLockWindows::singleton().unlock(); }
-
-void ThreadsExec::wait_yield( volatile int & flag , const int value ) {}
-{
-  while ( value == flag ) { Sleep(0); }
-}
-
-} // namespace Impl
-} // namespace Kokkos
-
-#endif /* end #elif defined( KOKKOS_HAVE_WINTHREAD ) */
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-
-
diff --git a/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp b/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp
deleted file mode 100644
index f75e12f06e..0000000000
--- a/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp
+++ /dev/null
@@ -1,327 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_THREADS_PARALLEL_HPP
-#define KOKKOS_THREADS_PARALLEL_HPP
-
-#include <vector>
-
-#include <Kokkos_Parallel.hpp>
-
-#include <impl/Kokkos_StaticAssert.hpp>
-
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-template< class FunctorType , typename IntType , unsigned P >
-class ParallelFor< FunctorType
-                 , Kokkos::RangePolicy< Kokkos::Threads , void , IntType , P >
-                 , Kokkos::Threads
-                 >
-{
-public:
-
-  typedef Kokkos::RangePolicy< Kokkos::Threads , void , IntType , P > Policy ;
-
-  const FunctorType  m_func ;
-  const Policy       m_policy ;
-
-  static void execute( ThreadsExec & exec , const void * arg )
-  {
-    const ParallelFor & self = * ((const ParallelFor *) arg );
-
-    const Policy range( self.m_policy , exec.pool_rank() , exec.pool_size() );
-
-    const typename Policy::member_type e = range.end();
-    for ( typename Policy::member_type i = range.begin() ; i < e ; ++i ) {
-      self.m_func( i );
-    }
-
-    exec.fan_in();
-  }
-
-  ParallelFor( const FunctorType & functor
-             , const Policy      & policy )
-    : m_func( functor )
-    , m_policy( policy )
-    {
-      ThreadsExec::start( & ParallelFor::execute , this );
-
-      ThreadsExec::fence();
-    }
-};
-
-template< class FunctorType >
-class ParallelFor< FunctorType , Kokkos::TeamPolicy< Kokkos::Threads , void > , Kokkos::Threads >
-{
-public:
-
-  typedef TeamPolicy< Kokkos::Threads , void >  Policy ;
-
-  const FunctorType  m_func ;
-  const Policy       m_policy ;
-  const int          m_shared ;
-
-  static void execute( ThreadsExec & exec , const void * arg )
-  {
-    const ParallelFor & self = * ((const ParallelFor *) arg );
-
-    // TODO: Add thread pool queries to ThreadExec.
-    // TODO: Move all of the team state out of ThreadsExec and into the Policy.
-
-    typename Policy::member_type member( exec , self.m_policy , self.m_shared );
-
-    for ( ; member.valid() ; member.next() ) {
-      self.m_func( member );
-    }
-
-    exec.fan_in();
-  }
-
-  ParallelFor( const FunctorType & functor
-              , const Policy      & policy )
-    : m_func( functor )
-    , m_policy( policy )
-    , m_shared( FunctorTeamShmemSize< FunctorType >::value( functor , policy.team_size() ) )
-    {
-      ThreadsExec::resize_scratch( 0 , Policy::member_type::team_reduce_size() + m_shared );
-
-      ThreadsExec::start( & ParallelFor::execute , this );
-
-      ThreadsExec::fence();
-    }
-
-  inline void wait() {}
-
-  inline ~ParallelFor() { wait(); }
-};
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-template< class FunctorType , typename IntType , unsigned P >
-class ParallelReduce< FunctorType
-                    , Kokkos::RangePolicy< Kokkos::Threads , void , IntType , P >
-                    , Kokkos::Threads
-                    >
-{
-public:
-
-  typedef ReduceAdapter< FunctorType >   Reduce ;
-  typedef typename Reduce::pointer_type  pointer_type ;
-  typedef Kokkos::RangePolicy< Kokkos::Threads , void , IntType , P > Policy ;
-
-  const FunctorType  m_func ;
-  const Policy       m_policy ;
-
-  static void execute( ThreadsExec & exec , const void * arg )
-  {
-    const ParallelReduce & self = * ((const ParallelReduce *) arg );
-
-    // Initialize thread-local value
-    typename Reduce::reference_type update = Reduce::init( self.m_func , exec.reduce_memory() );
-
-    const Policy range( self.m_policy , exec.pool_rank() , exec.pool_size() );
-
-    const typename Policy::member_type e = range.end();
-    for ( typename Policy::member_type i = range.begin() ; i < e ; ++i ) {
-      self.m_func( i , update );
-    }
-
-    exec.fan_in_reduce( self.m_func );
-  }
-
-  template< class HostViewType >
-  ParallelReduce( const FunctorType  & functor ,
-                  const Policy       & policy ,
-                  const HostViewType & result_view )
-    : m_func( functor )
-    , m_policy( policy )
-    {
-      ThreadsExec::resize_scratch( Reduce::value_size( m_func ) , 0 );
-
-      ThreadsExec::start( & ParallelReduce::execute , this );
-
-      const pointer_type data = (pointer_type) ThreadsExec::root_reduce_scratch();
-
-      ThreadsExec::fence();
-
-      if ( result_view.ptr_on_device() ) {
-        const unsigned n = Reduce::value_count( m_func );
-        for ( unsigned i = 0 ; i < n ; ++i ) { result_view.ptr_on_device()[i] = data[i]; }
-      }
-    }
-};
-
-//----------------------------------------------------------------------------
-
-template< class FunctorType >
-class ParallelReduce< FunctorType , Kokkos::TeamPolicy< Kokkos::Threads , void > , Kokkos::Threads >
-{
-public:
-
-  typedef TeamPolicy< Kokkos::Threads , void >  Policy ;
-  typedef ReduceAdapter< FunctorType >          Reduce ;
-  typedef typename Reduce::pointer_type         pointer_type ;
-
-  const FunctorType  m_func ;
-  const Policy       m_policy ;
-  const int          m_shared ;
-
-  static void execute( ThreadsExec & exec , const void * arg )
-  {
-    const ParallelReduce & self = * ((const ParallelReduce *) arg );
-
-    // Initialize thread-local value
-    typename Reduce::reference_type update = Reduce::init( self.m_func , exec.reduce_memory() );
-
-    typename Policy::member_type member( exec , self.m_policy , self.m_shared );
-    for ( ; member.valid() ; member.next() ) {
-      self.m_func( member , update );
-    }
-
-    exec.fan_in_reduce( self.m_func );
-  }
-
-  ParallelReduce( const FunctorType & functor
-                , const Policy      & policy )
-    : m_func( functor )
-    , m_policy( policy )
-    , m_shared( FunctorTeamShmemSize< FunctorType >::value( functor , policy.team_size() ) )
-    {
-      ThreadsExec::resize_scratch( Reduce::value_size( m_func ) , Policy::member_type::team_reduce_size() + m_shared );
-
-      ThreadsExec::start( & ParallelReduce::execute , this );
-
-      ThreadsExec::fence();
-    }
-
-  template< class ViewType >
-  ParallelReduce( const FunctorType & functor
-                , const Policy      & policy
-                , const ViewType    & result )
-    : m_func( functor )
-    , m_policy( policy )
-    , m_shared( FunctorTeamShmemSize< FunctorType >::value( functor , policy.team_size() ) )
-    {
-      ThreadsExec::resize_scratch( Reduce::value_size( m_func ) , Policy::member_type::team_reduce_size() + m_shared );
-
-      ThreadsExec::start( & ParallelReduce::execute , this );
-
-      const pointer_type data = (pointer_type) ThreadsExec::root_reduce_scratch();
-
-      ThreadsExec::fence();
-
-      const unsigned n = Reduce::value_count( m_func );
-      for ( unsigned i = 0 ; i < n ; ++i ) { result.ptr_on_device()[i] = data[i]; }
-    }
-
-  inline void wait() {}
-
-  inline ~ParallelReduce() { wait(); }
-};
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-template< class FunctorType , typename IntType , unsigned P >
-class ParallelScan< FunctorType
-                  , Kokkos::RangePolicy< Kokkos::Threads , void , IntType , P >
-                  , Kokkos::Threads
-                  >
-{
-public:
-
-  typedef ReduceAdapter< FunctorType > Reduce ;
-  typedef typename Reduce::pointer_type pointer_type ;
-  typedef Kokkos::RangePolicy< Kokkos::Threads , void , IntType , P > Policy ;
-
-  const FunctorType  m_func ;
-  const Policy       m_policy ;
-
-  static void execute( ThreadsExec & exec , const void * arg )
-  {
-    const ParallelScan & self = * ((const ParallelScan *) arg );
-
-    const Policy range( self.m_policy , exec.pool_rank() , exec.pool_size() );
-
-    typename Reduce::reference_type update = Reduce::init( self.m_func , exec.reduce_memory() );
-
-    const typename Policy::member_type e = range.end();
-    for ( typename Policy::member_type i = range.begin() ; i < e ; ++i ) {
-      self.m_func( i , update , false );
-    }
-
-    //  exec.scan_large( self.m_func );
-    exec.scan_small( self.m_func );
-
-    for ( typename Policy::member_type i = range.begin() ; i < e ; ++i ) {
-      self.m_func( i , update , true );
-    }
-
-    exec.fan_in();
-  }
-
-  ParallelScan( const FunctorType & functor , const Policy & policy )
-    : m_func( functor )
-    , m_policy( policy )
-    {
-      ThreadsExec::resize_scratch( 2 * Reduce::value_size( m_func ) , 0 );
-      ThreadsExec::start( & ParallelScan::execute , this );
-      ThreadsExec::fence();
-    }
-};
-
-} // namespace Impl
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#endif /* #define KOKKOS_THREADS_PARALLEL_HPP */
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_AnalyzeShape.hpp b/lib/kokkos/core/src/impl/Kokkos_AnalyzeShape.hpp
deleted file mode 100644
index 1f9d2a9a3d..0000000000
--- a/lib/kokkos/core/src/impl/Kokkos_AnalyzeShape.hpp
+++ /dev/null
@@ -1,258 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-// 
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-// 
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-// 
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov) 
-// 
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_ANALYZESHAPE_HPP
-#define KOKKOS_ANALYZESHAPE_HPP
-
-#include <impl/Kokkos_Shape.hpp>
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-//----------------------------------------------------------------------------
-
-/** \brief  Analyze the array shape defined by a Kokkos::View data type.
- *
- *  It is presumed that the data type can be mapped down to a multidimensional
- *  array of an intrinsic scalar numerical type (double, float, int, ... ).
- *  The 'value_type' of an array may be an embedded aggregate type such
- *  as a fixed length array 'Array<T,N>'.  In this case the 'array_type'
- *  represents the underlying array of intrinsic scalar type.
- *
- *  The embedded aggregate type must have an AnalyzeShape specialization
- *  to map it down to a shape and intrinsic scalar numerical type.
- */
-
-template< class T >
-struct AnalyzeShape : public Shape< sizeof(T) , 0 >
-{
-  typedef void specialize ;
-
-  typedef Shape< sizeof(T), 0 >  shape ;
-
-  typedef       T  array_type ;
-  typedef       T  value_type ;
-  typedef       T  type ;
-  typedef const T  const_array_type ;
-  typedef const T  const_value_type ;
-  typedef const T  const_type ;
-  typedef       T  non_const_array_type ;
-  typedef       T  non_const_value_type ;
-  typedef       T  non_const_type ;
-};
-
-template<>
-struct AnalyzeShape<void> : public Shape< 0 , 0 >
-{
-  typedef void specialize ;
-
-  typedef Shape< 0 , 0 >  shape ;
-
-  typedef       void  array_type ;
-  typedef       void  value_type ;
-  typedef       void  type ;
-  typedef const void  const_array_type ;
-  typedef const void  const_value_type ;
-  typedef const void  const_type ;
-  typedef       void  non_const_array_type ;
-  typedef       void  non_const_value_type ;
-  typedef       void  non_const_type ;
-};
-
-template< class T >
-struct AnalyzeShape< const T > : public AnalyzeShape<T>::shape
-{
-private:
-  typedef AnalyzeShape<T> nested ;
-public:
-
-  typedef typename nested::specialize specialize ;
-
-  typedef typename nested::shape shape ;
-
-  typedef typename nested::const_array_type  array_type ;
-  typedef typename nested::const_value_type  value_type ;
-  typedef typename nested::const_type        type ;
-
-  typedef typename nested::const_array_type  const_array_type ;
-  typedef typename nested::const_value_type  const_value_type ;
-  typedef typename nested::const_type        const_type ;
-
-  typedef typename nested::non_const_array_type  non_const_array_type ;
-  typedef typename nested::non_const_value_type  non_const_value_type ;
-  typedef typename nested::non_const_type        non_const_type ;
-};
-
-template< class T >
-struct AnalyzeShape< T * >
-  : public ShapeInsert< typename AnalyzeShape<T>::shape , 0 >::type
-{
-private:
-  typedef AnalyzeShape<T> nested ;
-public:
-
-  typedef typename nested::specialize specialize ;
-
-  typedef typename ShapeInsert< typename nested::shape , 0 >::type shape ;
-
-  typedef typename nested::array_type * array_type ;
-  typedef typename nested::value_type   value_type ;
-  typedef typename nested::type       * type ;
-
-  typedef typename nested::const_array_type * const_array_type ;
-  typedef typename nested::const_value_type   const_value_type ;
-  typedef typename nested::const_type       * const_type ;
-
-  typedef typename nested::non_const_array_type * non_const_array_type ;
-  typedef typename nested::non_const_value_type   non_const_value_type ;
-  typedef typename nested::non_const_type       * non_const_type ;
-};
-
-template< class T >
-struct AnalyzeShape< T[] >
-  : public ShapeInsert< typename AnalyzeShape<T>::shape , 0 >::type
-{
-private:
-  typedef AnalyzeShape<T> nested ;
-public:
-
-  typedef typename nested::specialize specialize ;
-
-  typedef typename ShapeInsert< typename nested::shape , 0 >::type shape ;
-
-  typedef typename nested::array_type  array_type [] ;
-  typedef typename nested::value_type  value_type ;
-  typedef typename nested::type        type [] ;
-
-  typedef typename nested::const_array_type  const_array_type [] ;
-  typedef typename nested::const_value_type  const_value_type ;
-  typedef typename nested::const_type        const_type [] ;
-
-  typedef typename nested::non_const_array_type  non_const_array_type [] ;
-  typedef typename nested::non_const_value_type  non_const_value_type ;
-  typedef typename nested::non_const_type        non_const_type [] ;
-};
-
-template< class T >
-struct AnalyzeShape< const T[] >
-  : public ShapeInsert< typename AnalyzeShape< const T >::shape , 0 >::type
-{
-private:
-  typedef AnalyzeShape< const T > nested ;
-public:
-
-  typedef typename nested::specialize specialize ;
-
-  typedef typename ShapeInsert< typename nested::shape , 0 >::type shape ;
-
-  typedef typename nested::array_type  array_type [] ;
-  typedef typename nested::value_type  value_type ;
-  typedef typename nested::type        type [] ;
-
-  typedef typename nested::const_array_type  const_array_type [] ;
-  typedef typename nested::const_value_type  const_value_type ;
-  typedef typename nested::const_type        const_type [] ;
-
-  typedef typename nested::non_const_array_type  non_const_array_type [] ;
-  typedef typename nested::non_const_value_type  non_const_value_type ;
-  typedef typename nested::non_const_type        non_const_type [] ;
-};
-
-template< class T , unsigned N >
-struct AnalyzeShape< T[N] >
-  : public ShapeInsert< typename AnalyzeShape<T>::shape , N >::type
-{
-private:
-  typedef AnalyzeShape<T> nested ;
-public:
-
-  typedef typename nested::specialize specialize ;
-
-  typedef typename ShapeInsert< typename nested::shape , N >::type shape ;
-
-  typedef typename nested::array_type  array_type [N] ;
-  typedef typename nested::value_type  value_type ;
-  typedef typename nested::type        type [N] ;
-
-  typedef typename nested::const_array_type  const_array_type [N] ;
-  typedef typename nested::const_value_type  const_value_type ;
-  typedef typename nested::const_type        const_type [N] ;
-
-  typedef typename nested::non_const_array_type  non_const_array_type [N] ;
-  typedef typename nested::non_const_value_type  non_const_value_type ;
-  typedef typename nested::non_const_type        non_const_type [N] ;
-};
-
-template< class T , unsigned N >
-struct AnalyzeShape< const T[N] >
-  : public ShapeInsert< typename AnalyzeShape< const T >::shape , N >::type
-{
-private:
-  typedef AnalyzeShape< const T > nested ;
-public:
-
-  typedef typename nested::specialize specialize ;
-
-  typedef typename ShapeInsert< typename nested::shape , N >::type shape ;
-
-  typedef typename nested::array_type  array_type [N] ;
-  typedef typename nested::value_type  value_type ;
-  typedef typename nested::type        type [N] ;
-
-  typedef typename nested::const_array_type  const_array_type [N] ;
-  typedef typename nested::const_value_type  const_value_type ;
-  typedef typename nested::const_type        const_type [N] ;
-
-  typedef typename nested::non_const_array_type  non_const_array_type [N] ;
-  typedef typename nested::non_const_value_type  non_const_value_type ;
-  typedef typename nested::non_const_type        non_const_type [N] ;
-};
-
-} // namespace Impl
-} // namespace Kokkos
-
-#endif /* #ifndef KOKKOS_ANALYZESHAPE_HPP */
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Assembly_X86.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Assembly_X86.hpp
deleted file mode 100644
index b58734a94d..0000000000
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Assembly_X86.hpp
+++ /dev/null
@@ -1,140 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                             Kokkos
-//         Manycore Performance-Portable Multidimensional Arrays
-//
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-#if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_ASSEMBLY_X86_HPP )
-#define KOKKOS_ATOMIC_ASSEMBLY_X86_HPP
-namespace Kokkos {
-
-#ifndef __CUDA_ARCH__
-template<>
-KOKKOS_INLINE_FUNCTION
-void atomic_increment<char>(volatile char* a) {
-  __asm__ __volatile__(
-    "lock incb %0"
-    : /* no output registers */
-    : "m" (a[0])
-    : "memory"
-  );
-}
-
-template<>
-KOKKOS_INLINE_FUNCTION
-void atomic_increment<short>(volatile short* a) {
-  __asm__ __volatile__(
-    "lock incw %0"
-    : /* no output registers */
-    : "m" (a[0])
-    : "memory"
-  );
-}
-
-template<>
-KOKKOS_INLINE_FUNCTION
-void atomic_increment<int>(volatile int* a) {
-  __asm__ __volatile__(
-    "lock incl %0"
-    : /* no output registers */
-    : "m" (a[0])
-    : "memory"
-  );
-}
-
-template<>
-KOKKOS_INLINE_FUNCTION
-void atomic_increment<long long int>(volatile long long int* a) {
-  __asm__ __volatile__(
-    "lock incq %0"
-    : /* no output registers */
-    : "m" (a[0])
-    : "memory"
-  );
-}
-
-template<>
-KOKKOS_INLINE_FUNCTION
-void atomic_decrement<char>(volatile char* a) {
-  __asm__ __volatile__(
-    "lock decb %0"
-    : /* no output registers */
-    : "m" (a[0])
-    : "memory"
-  );
-}
-
-template<>
-KOKKOS_INLINE_FUNCTION
-void atomic_decrement<short>(volatile short* a) {
-  __asm__ __volatile__(
-    "lock decw %0"
-    : /* no output registers */
-    : "m" (a[0])
-    : "memory"
-  );
-}
-
-template<>
-KOKKOS_INLINE_FUNCTION
-void atomic_decrement<int>(volatile int* a) {
-  __asm__ __volatile__(
-    "lock decl %0"
-    : /* no output registers */
-    : "m" (a[0])
-    : "memory"
-  );
-}
-
-template<>
-KOKKOS_INLINE_FUNCTION
-void atomic_decrement<long long int>(volatile long long int* a) {
-  __asm__ __volatile__(
-    "lock decq %0"
-    : /* no output registers */
-    : "m" (a[0])
-    : "memory"
-  );
-}
-#endif
-}
-
-#endif
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp
deleted file mode 100644
index e8f5cffa43..0000000000
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp
+++ /dev/null
@@ -1,173 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_COMPARE_EXCHANGE_STRONG_HPP )
-#define KOKKOS_ATOMIC_COMPARE_EXCHANGE_STRONG_HPP
-
-namespace Kokkos {
-
-//----------------------------------------------------------------------------
-// Cuda native CAS supports int, unsigned int, and unsigned long long int (non-standard type).
-// Must cast-away 'volatile' for the CAS call.
-
-#if defined( KOKKOS_ATOMICS_USE_CUDA )
-
-__inline__ __device__
-int atomic_compare_exchange( volatile int * const dest, const int compare, const int val)
-{ return atomicCAS((int*)dest,compare,val); }
-
-__inline__ __device__
-unsigned int atomic_compare_exchange( volatile unsigned int * const dest, const unsigned int compare, const unsigned int val)
-{ return atomicCAS((unsigned int*)dest,compare,val); }
-
-__inline__ __device__
-unsigned long long int atomic_compare_exchange( volatile unsigned long long int * const dest ,
-                                                const unsigned long long int compare ,
-                                                const unsigned long long int val )
-{ return atomicCAS((unsigned long long int*)dest,compare,val); }
-
-template < typename T >
-__inline__ __device__
-T atomic_compare_exchange( volatile T * const dest , const T & compare ,
-  typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(int) , const T & >::type val )
-{
-  const int tmp = atomicCAS( (int*) dest , *((int*)&compare) , *((int*)&val) );
-  return *((T*)&tmp);
-}
-
-template < typename T >
-__inline__ __device__
-T atomic_compare_exchange( volatile T * const dest , const T & compare ,
-  typename Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) &&
-                                    sizeof(T) == sizeof(unsigned long long int) , const T & >::type val )
-{
-  typedef unsigned long long int type ;
-  const type tmp = atomicCAS( (type*) dest , *((type*)&compare) , *((type*)&val) );
-  return *((T*)&tmp);
-}
-
-//----------------------------------------------------------------------------
-// GCC native CAS supports int, long, unsigned int, unsigned long.
-// Intel native CAS support int and long with the same interface as GCC.
-
-#elif defined(KOKKOS_ATOMICS_USE_GCC) || defined(KOKKOS_ATOMICS_USE_INTEL)
-
-KOKKOS_INLINE_FUNCTION
-int atomic_compare_exchange( volatile int * const dest, const int compare, const int val)
-{ return __sync_val_compare_and_swap(dest,compare,val); }
-
-KOKKOS_INLINE_FUNCTION
-long atomic_compare_exchange( volatile long * const dest, const long compare, const long val )
-{ return __sync_val_compare_and_swap(dest,compare,val); }
-
-#if defined( KOKKOS_ATOMICS_USE_GCC )
-
-// GCC supports unsigned
-
-KOKKOS_INLINE_FUNCTION
-unsigned int atomic_compare_exchange( volatile unsigned int * const dest, const unsigned int compare, const unsigned int val )
-{ return __sync_val_compare_and_swap(dest,compare,val); }
-
-KOKKOS_INLINE_FUNCTION
-unsigned long atomic_compare_exchange( volatile unsigned long * const dest ,
-                                       const unsigned long compare ,
-                                       const unsigned long val )
-{ return __sync_val_compare_and_swap(dest,compare,val); }
-
-#endif
-
-template < typename T >
-KOKKOS_INLINE_FUNCTION
-T atomic_compare_exchange( volatile T * const dest, const T & compare,
-  typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(int) , const T & >::type val )
-{
-  union { int i ; T t ; } tmp ;
-  tmp.i = __sync_val_compare_and_swap( (int*) dest , *((int*)&compare) , *((int*)&val) );
-  return tmp.t ;
-}
-
-template < typename T >
-KOKKOS_INLINE_FUNCTION
-T atomic_compare_exchange( volatile T * const dest, const T & compare,
-  typename Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) &&
-                                    sizeof(T) == sizeof(long) , const T & >::type val )
-{
-  union { long i ; T t ; } tmp ;
-  tmp.i = __sync_val_compare_and_swap( (long*) dest , *((long*)&compare) , *((long*)&val) );
-  return tmp.t ;
-}
-
-//----------------------------------------------------------------------------
-
-#elif defined( KOKKOS_ATOMICS_USE_OMP31 )
-
-template< typename T >
-KOKKOS_INLINE_FUNCTION
-T atomic_compare_exchange( volatile T * const dest, const T compare, const T val )
-{
-  T retval;
-#pragma omp critical
-  {
-    retval = dest[0];
-    if ( retval == compare )
-  	dest[0] = val;
-  }
-  return retval;
-}
-
-#endif
-
-
-template <typename T>
-KOKKOS_INLINE_FUNCTION
-bool atomic_compare_exchange_strong(volatile T* const dest, const T compare, const T val)
-{
-  return compare == atomic_compare_exchange(dest, compare, val);
-}
-
-//----------------------------------------------------------------------------
-
-} // namespace Kokkos
-
-#endif
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Exchange.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Exchange.hpp
deleted file mode 100644
index 9c7e7512c3..0000000000
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Exchange.hpp
+++ /dev/null
@@ -1,210 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_EXCHANGE_HPP )
-#define KOKKOS_ATOMIC_EXCHANGE_HPP
-
-namespace Kokkos {
-
-//----------------------------------------------------------------------------
-
-#if defined( KOKKOS_ATOMICS_USE_CUDA )
-
-__inline__ __device__
-int atomic_exchange( volatile int * const dest , const int val )
-{
-  // return __iAtomicExch( (int*) dest , val );
-  return atomicExch( (int*) dest , val );
-}
-
-__inline__ __device__
-unsigned int atomic_exchange( volatile unsigned int * const dest , const unsigned int val )
-{
-  // return __uAtomicExch( (unsigned int*) dest , val );
-  return atomicExch( (unsigned int*) dest , val );
-}
-
-__inline__ __device__
-unsigned long long int atomic_exchange( volatile unsigned long long int * const dest , const unsigned long long int val )
-{
-  // return __ullAtomicExch( (unsigned long long*) dest , val );
-  return atomicExch( (unsigned long long*) dest , val );
-}
-
-/** \brief  Atomic exchange for any type with compatible size */
-template< typename T >
-__inline__ __device__
-T atomic_exchange(
-  volatile T * const dest ,
-  typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(int) , const T & >::type val )
-{
-  // int tmp = __ullAtomicExch( (int*) dest , *((int*)&val) );
-  int tmp = atomicExch( ((int*)dest) , *((int*)&val) );
-  return *((T*)&tmp);
-}
-
-template< typename T >
-__inline__ __device__
-T atomic_exchange(
-  volatile T * const dest ,
-  typename Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) &&
-                                    sizeof(T) == sizeof(unsigned long long int) , const T & >::type val )
-{
-  typedef unsigned long long int type ;
-  // type tmp = __ullAtomicExch( (type*) dest , *((type*)&val) );
-  type tmp = atomicExch( ((type*)dest) , *((type*)&val) );
-  return *((T*)&tmp);
-}
-
-/** \brief  Atomic exchange for any type with compatible size */
-template< typename T >
-__inline__ __device__
-void atomic_assign(
-  volatile T * const dest ,
-  typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(int) , const T & >::type val )
-{
-  // (void) __ullAtomicExch( (int*) dest , *((int*)&val) );
-  (void) atomicExch( ((int*)dest) , *((int*)&val) );
-}
-
-template< typename T >
-__inline__ __device__
-void atomic_assign(
-  volatile T * const dest ,
-  typename Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) &&
-                                    sizeof(T) == sizeof(unsigned long long int) , const T & >::type val )
-{
-  typedef unsigned long long int type ;
-  // (void) __ullAtomicExch( (type*) dest , *((type*)&val) );
-  (void) atomicExch( ((type*)dest) , *((type*)&val) );
-}
-
-//----------------------------------------------------------------------------
-
-#elif defined(KOKKOS_ATOMICS_USE_GCC) || defined(KOKKOS_ATOMICS_USE_INTEL)
-
-template< typename T >
-KOKKOS_INLINE_FUNCTION
-T atomic_exchange( volatile T * const dest ,
-  typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(int) || sizeof(T) == sizeof(long)
-                                  , const T & >::type val )
-{
-  typedef typename Kokkos::Impl::if_c< sizeof(T) == sizeof(int) , int , long >::type type ;
-
-  const type v = *((type*)&val); // Extract to be sure the value doesn't change
-
-  type assumed ;
-
-  union { T val_T ; type val_type ; } old ;
-
-  old.val_T = *dest ;
-
-  do {
-    assumed = old.val_type ;
-    old.val_type = __sync_val_compare_and_swap( (volatile type *) dest , assumed , v );
-  } while ( assumed != old.val_type );
-
-  return old.val_T ;
-}
-
-template< typename T >
-KOKKOS_INLINE_FUNCTION
-void atomic_assign( volatile T * const dest ,
-  typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(int) || sizeof(T) == sizeof(long)
-                                  , const T & >::type val )
-{
-  typedef typename Kokkos::Impl::if_c< sizeof(T) == sizeof(int) , int , long >::type type ;
-
-  const type v = *((type*)&val); // Extract to be sure the value doesn't change
-
-  type assumed ;
-
-  union { T val_T ; type val_type ; } old ;
-
-  old.val_T = *dest ;
-
-  do {
-    assumed = old.val_type ;
-    old.val_type = __sync_val_compare_and_swap( (volatile type *) dest , assumed , v );
-  } while ( assumed != old.val_type );
-}
-
-//----------------------------------------------------------------------------
-
-#elif defined( KOKKOS_ATOMICS_USE_OMP31 )
-
-template < typename T >
-KOKKOS_INLINE_FUNCTION
-T atomic_exchange( volatile T * const dest , const T val )
-{
-  T retval;
-//#pragma omp atomic capture
-  #pragma omp critical
-  {
-    retval = dest[0];
-    dest[0] = val;
-  }
-  return retval;
-}
-
-template < typename T >
-KOKKOS_INLINE_FUNCTION
-void atomic_assign( volatile T * const dest , const T val )
-{
-//#pragma omp atomic
-  #pragma omp critical
-  {
-    dest[0] = val;
-  }
-}
-
-#endif
-
-//----------------------------------------------------------------------------
-
-} // namespace Kokkos
-
-#endif
-
-//----------------------------------------------------------------------------
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp
deleted file mode 100644
index 104befadd3..0000000000
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp
+++ /dev/null
@@ -1,214 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_FETCH_ADD_HPP )
-#define KOKKOS_ATOMIC_FETCH_ADD_HPP
-
-namespace Kokkos {
-
-//----------------------------------------------------------------------------
-
-#if defined( KOKKOS_ATOMICS_USE_CUDA )
-
-// Support for int, unsigned int, unsigned long long int, and float
-
-__inline__ __device__
-int atomic_fetch_add( volatile int * const dest , const int val )
-{ return atomicAdd((int*)dest,val); }
-
-__inline__ __device__
-unsigned int atomic_fetch_add( volatile unsigned int * const dest , const unsigned int val )
-{ return atomicAdd((unsigned int*)dest,val); }
-
-__inline__ __device__
-unsigned long long int atomic_fetch_add( volatile unsigned long long int * const dest ,
-                                         const unsigned long long int val )
-{ return atomicAdd((unsigned long long int*)dest,val); }
-
-__inline__ __device__
-float atomic_fetch_add( volatile float * const dest , const float val )
-{ return atomicAdd((float*)dest,val); }
-
-template < typename T >
-__inline__ __device__
-T atomic_fetch_add( volatile T * const dest ,
-  typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(int) , const T >::type val )
-{
-  union { int i ; T t ; } oldval , assume , newval ;
-
-  oldval.t = *dest ;
-
-  do {
-    assume.i = oldval.i ;
-    newval.t = assume.t + val ;
-    oldval.i = atomicCAS( (int*)dest , assume.i , newval.i );
-  } while ( assumed.i != oldval.i );
-
-  return oldval.t ;
-}
-
-template < typename T >
-__inline__ __device__
-T atomic_fetch_add( volatile T * const dest ,
-  typename Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) &&
-                                    sizeof(T) == sizeof(unsigned long long int) , const T >::type val )
-{
-  union { unsigned long long int i ; T t ; } oldval , assume , newval ;
-
-  oldval.t = *dest ;
-
-  do {
-    assume.i = oldval.i ;
-    newval.t = assume.t + val ;
-    oldval.i = atomicCAS( (unsigned long long int*)dest , assume.i , newval.i );
-  } while ( assume.i != oldval.i );
-
-  return oldval.t ;
-}
-
-//----------------------------------------------------------------------------
-
-#elif defined(KOKKOS_ATOMICS_USE_GCC) || defined(KOKKOS_ATOMICS_USE_INTEL)
-
-KOKKOS_INLINE_FUNCTION
-int atomic_fetch_add( volatile int * const dest , const int val )
-{ return __sync_fetch_and_add(dest,val); }
-
-KOKKOS_INLINE_FUNCTION
-long int atomic_fetch_add( volatile long int * const dest , const long int val )
-{ return __sync_fetch_and_add(dest,val); }
-
-#if defined( KOKKOS_ATOMICS_USE_GCC )
-
-KOKKOS_INLINE_FUNCTION
-unsigned int atomic_fetch_add( volatile unsigned int * const dest , const unsigned int val )
-{ return __sync_fetch_and_add(dest,val); }
-
-KOKKOS_INLINE_FUNCTION
-unsigned long int atomic_fetch_add( volatile unsigned long int * const dest , const unsigned long int val )
-{ return __sync_fetch_and_add(dest,val); }
-
-#endif
-
-template < typename T >
-KOKKOS_INLINE_FUNCTION
-T atomic_fetch_add( volatile T * const dest ,
-  typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(int) , const T >::type val )
-{
-  union { int i ; T t ; } assume , oldval , newval ;
-
-  oldval.t = *dest ;
-
-  do {
-    assume.i = oldval.i ;
-    newval.t = assume.t + val ;
-    oldval.i = __sync_val_compare_and_swap( (int*) dest , assume.i , newval.i );
-  } while ( assume.i != oldval.i );
-
-  return oldval.t ;
-}
-
-template < typename T >
-KOKKOS_INLINE_FUNCTION
-T atomic_fetch_add( volatile T * const dest ,
-  typename Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) &&
-                                    sizeof(T) == sizeof(long) , const T >::type val )
-{
-  union { long i ; T t ; } assume , oldval , newval ;
-
-  oldval.t = *dest ;
-
-  do {
-    assume.i = oldval.i ;
-    newval.t = assume.t + val ;
-    oldval.i = __sync_val_compare_and_swap( (long*) dest , assume.i , newval.i );
-  } while ( assume.i != oldval.i );
-
-  return oldval.t ;
-}
-
-//----------------------------------------------------------------------------
-
-#elif defined( KOKKOS_ATOMICS_USE_OMP31 )
-
-template< typename T >
-T atomic_fetch_add( volatile T * const dest , const T val )
-{
-  T retval;
-#pragma omp atomic capture
-  {
-    retval = dest[0];
-    dest[0] += val;
-  }
-  return retval;
-}
-
-#endif
-
-//----------------------------------------------------------------------------
-
-// Simpler version of atomic_fetch_add without the fetch
-template <typename T>
-KOKKOS_INLINE_FUNCTION
-void atomic_add(volatile T * const dest, const T src) {
-  atomic_fetch_add(dest,src);
-}
-
-// Atomic increment
-template<typename T>
-KOKKOS_INLINE_FUNCTION
-void atomic_increment(volatile T* a) {
-  Kokkos::atomic_fetch_add(a,1);
-}
-
-template<typename T>
-KOKKOS_INLINE_FUNCTION
-void atomic_decrement(volatile T* a) {
-  Kokkos::atomic_fetch_add(a,-1);
-}
-
-}
-
-#include<impl/Kokkos_Atomic_Assembly_X86.hpp>
-#endif
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_And.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_And.hpp
deleted file mode 100644
index 9e62fd65d3..0000000000
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_And.hpp
+++ /dev/null
@@ -1,125 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_FETCH_AND_HPP )
-#define KOKKOS_ATOMIC_FETCH_AND_HPP
-
-namespace Kokkos {
-
-//----------------------------------------------------------------------------
-
-#if defined( KOKKOS_ATOMICS_USE_CUDA )
-
-// Support for int, unsigned int, unsigned long long int, and float
-
-__inline__ __device__
-int atomic_fetch_and( volatile int * const dest , const int val )
-{ return atomicAnd((int*)dest,val); }
-
-__inline__ __device__
-unsigned int atomic_fetch_and( volatile unsigned int * const dest , const unsigned int val )
-{ return atomicAnd((unsigned int*)dest,val); }
-
-#if defined( __CUDA_ARCH__ ) && ( 350 <= __CUDA_ARCH__ )
-__inline__ __device__
-unsigned long long int atomic_fetch_and( volatile unsigned long long int * const dest ,
-                                         const unsigned long long int val )
-{ return atomicAnd((unsigned long long int*)dest,val); }
-#endif
-
-//----------------------------------------------------------------------------
-
-#elif defined(KOKKOS_ATOMICS_USE_GCC) || defined(KOKKOS_ATOMICS_USE_INTEL)
-
-KOKKOS_INLINE_FUNCTION
-int atomic_fetch_and( volatile int * const dest , const int val )
-{ return __sync_fetch_and_and(dest,val); }
-
-KOKKOS_INLINE_FUNCTION
-long int atomic_fetch_and( volatile long int * const dest , const long int val )
-{ return __sync_fetch_and_and(dest,val); }
-
-#if defined( KOKKOS_ATOMICS_USE_GCC )
-
-KOKKOS_INLINE_FUNCTION
-unsigned int atomic_fetch_and( volatile unsigned int * const dest , const unsigned int val )
-{ return __sync_fetch_and_and(dest,val); }
-
-KOKKOS_INLINE_FUNCTION
-unsigned long int atomic_fetch_and( volatile unsigned long int * const dest , const unsigned long int val )
-{ return __sync_fetch_and_and(dest,val); }
-
-#endif
-
-//----------------------------------------------------------------------------
-
-#elif defined( KOKKOS_ATOMICS_USE_OMP31 )
-
-template< typename T >
-T atomic_fetch_and( volatile T * const dest , const T val )
-{
-  T retval;
-#pragma omp atomic capture
-  {
-    retval = dest[0];
-    dest[0] &= val;
-  }
-  return retval;
-}
-
-#endif
-
-//----------------------------------------------------------------------------
-
-// Simpler version of atomic_fetch_and without the fetch
-template <typename T>
-KOKKOS_INLINE_FUNCTION
-void atomic_and(volatile T * const dest, const T src) {
-  (void)atomic_fetch_and(dest,src);
-}
-
-}
-
-#endif
-
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Or.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Or.hpp
deleted file mode 100644
index 22a4a7866d..0000000000
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Or.hpp
+++ /dev/null
@@ -1,125 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_FETCH_OR_HPP )
-#define KOKKOS_ATOMIC_FETCH_OR_HPP
-
-namespace Kokkos {
-
-//----------------------------------------------------------------------------
-
-#if defined( KOKKOS_ATOMICS_USE_CUDA )
-
-// Support for int, unsigned int, unsigned long long int, and float
-
-__inline__ __device__
-int atomic_fetch_or( volatile int * const dest , const int val )
-{ return atomicOr((int*)dest,val); }
-
-__inline__ __device__
-unsigned int atomic_fetch_or( volatile unsigned int * const dest , const unsigned int val )
-{ return atomicOr((unsigned int*)dest,val); }
-
-#if defined( __CUDA_ARCH__ ) && ( 350 <= __CUDA_ARCH__ )
-__inline__ __device__
-unsigned long long int atomic_fetch_or( volatile unsigned long long int * const dest ,
-                                         const unsigned long long int val )
-{ return atomicOr((unsigned long long int*)dest,val); }
-#endif
-
-//----------------------------------------------------------------------------
-
-#elif defined(KOKKOS_ATOMICS_USE_GCC) || defined(KOKKOS_ATOMICS_USE_INTEL)
-
-KOKKOS_INLINE_FUNCTION
-int atomic_fetch_or( volatile int * const dest , const int val )
-{ return __sync_fetch_and_or(dest,val); }
-
-KOKKOS_INLINE_FUNCTION
-long int atomic_fetch_or( volatile long int * const dest , const long int val )
-{ return __sync_fetch_and_or(dest,val); }
-
-#if defined( KOKKOS_ATOMICS_USE_GCC )
-
-KOKKOS_INLINE_FUNCTION
-unsigned int atomic_fetch_or( volatile unsigned int * const dest , const unsigned int val )
-{ return __sync_fetch_and_or(dest,val); }
-
-KOKKOS_INLINE_FUNCTION
-unsigned long int atomic_fetch_or( volatile unsigned long int * const dest , const unsigned long int val )
-{ return __sync_fetch_and_or(dest,val); }
-
-#endif
-
-//----------------------------------------------------------------------------
-
-#elif defined( KOKKOS_ATOMICS_USE_OMP31 )
-
-template< typename T >
-T atomic_fetch_or( volatile T * const dest , const T val )
-{
-  T retval;
-#pragma omp atomic capture
-  {
-    retval = dest[0];
-    dest[0] |= val;
-  }
-  return retval;
-}
-
-#endif
-
-//----------------------------------------------------------------------------
-
-// Simpler version of atomic_fetch_or without the fetch
-template <typename T>
-KOKKOS_INLINE_FUNCTION
-void atomic_or(volatile T * const dest, const T src) {
-  (void)atomic_fetch_or(dest,src);
-}
-
-}
-
-#endif
-
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp
deleted file mode 100644
index 1251428253..0000000000
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp
+++ /dev/null
@@ -1,383 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-#if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_GENERIC_HPP )
-#define KOKKOS_ATOMIC_GENERIC_HPP
-#include <Kokkos_Macros.hpp>
-
-// Combination operands to be used in an Compare and Exchange based atomic operation
-namespace Kokkos {
-namespace Impl {
-
-template<class Scalar1, class Scalar2>
-struct AddOper {
-  KOKKOS_FORCEINLINE_FUNCTION
-  static Scalar1 apply(const Scalar1& val1, const Scalar2& val2) {
-    return val1+val2;
-  }
-};
-
-template<class Scalar1, class Scalar2>
-struct SubOper {
-  KOKKOS_FORCEINLINE_FUNCTION
-  static Scalar1 apply(const Scalar1& val1, const Scalar2& val2) {
-    return val1-val2;
-  }
-};
-
-template<class Scalar1, class Scalar2>
-struct MulOper {
-  KOKKOS_FORCEINLINE_FUNCTION
-  static Scalar1 apply(const Scalar1& val1, const Scalar2& val2) {
-    return val1*val2;
-  }
-};
-
-template<class Scalar1, class Scalar2>
-struct DivOper {
-  KOKKOS_FORCEINLINE_FUNCTION
-  static Scalar1 apply(const Scalar1& val1, const Scalar2& val2) {
-    return val1/val2;
-  }
-};
-
-template<class Scalar1, class Scalar2>
-struct ModOper {
-  KOKKOS_FORCEINLINE_FUNCTION
-  static Scalar1 apply(const Scalar1& val1, const Scalar2& val2) {
-    return val1%val2;
-  }
-};
-
-template<class Scalar1, class Scalar2>
-struct AndOper {
-  KOKKOS_FORCEINLINE_FUNCTION
-  static Scalar1 apply(const Scalar1& val1, const Scalar2& val2) {
-    return val1&val2;
-  }
-};
-
-template<class Scalar1, class Scalar2>
-struct OrOper {
-  KOKKOS_FORCEINLINE_FUNCTION
-  static Scalar1 apply(const Scalar1& val1, const Scalar2& val2) {
-    return val1|val2;
-  }
-};
-
-template<class Scalar1, class Scalar2>
-struct XorOper {
-  KOKKOS_FORCEINLINE_FUNCTION
-  static Scalar1 apply(const Scalar1& val1, const Scalar2& val2) {
-    return val1^val2;
-  }
-};
-
-template<class Scalar1, class Scalar2>
-struct LShiftOper {
-  KOKKOS_FORCEINLINE_FUNCTION
-  static Scalar1 apply(const Scalar1& val1, const Scalar2& val2) {
-    return val1<<val2;
-  }
-};
-
-template<class Scalar1, class Scalar2>
-struct RShiftOper {
-  KOKKOS_FORCEINLINE_FUNCTION
-  static Scalar1 apply(const Scalar1& val1, const Scalar2& val2) {
-    return val1>>val2;
-  }
-};
-
-template < class Oper, typename T >
-KOKKOS_INLINE_FUNCTION
-T atomic_fetch_oper( const Oper& op, volatile T * const dest ,
-  typename ::Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) &&
-                                    sizeof(T) == sizeof(unsigned long long int) , const T >::type val )
-{
-  union { unsigned long long int i ; T t ; } oldval , assume , newval ;
-
-  oldval.t = *dest ;
-
-  do {
-    assume.i = oldval.i ;
-    newval.t = Oper::apply(assume.t, val) ;
-    oldval.i = ::Kokkos::atomic_compare_exchange( (unsigned long long int*)dest , assume.i , newval.i );
-  } while ( assume.i != oldval.i );
-
-  return oldval.t ;
-}
-
-template < class Oper, typename T >
-KOKKOS_INLINE_FUNCTION
-T atomic_oper_fetch( const Oper& op, volatile T * const dest ,
-  typename ::Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) &&
-                                    sizeof(T) == sizeof(unsigned long long int) , const T >::type val )
-{
-  union { unsigned long long int i ; T t ; } oldval , assume , newval ;
-
-  oldval.t = *dest ;
-
-  do {
-    assume.i = oldval.i ;
-    newval.t = Oper::apply(assume.t, val) ;
-    oldval.i = ::Kokkos::atomic_compare_exchange( (unsigned long long int*)dest , assume.i , newval.i );
-  } while ( assume.i != oldval.i );
-
-  return newval.t ;
-}
-
-template < class Oper, typename T >
-KOKKOS_INLINE_FUNCTION
-T atomic_fetch_oper( const Oper& op, volatile T * const dest ,
-  typename ::Kokkos::Impl::enable_if< sizeof(T) == sizeof(int) , const T >::type val )
-{
-  union { int i ; T t ; } oldval , assume , newval ;
-
-  oldval.t = *dest ;
-
-  do {
-    assume.i = oldval.i ;
-    newval.t = Oper::apply(assume.t, val) ;
-    oldval.i = ::Kokkos::atomic_compare_exchange( (int*)dest , assume.i , newval.i );
-  } while ( assume.i != oldval.i );
-
-  return oldval.t ;
-}
-
-template < class Oper, typename T >
-KOKKOS_INLINE_FUNCTION
-T atomic_oper_fetch( const Oper& op, volatile T * const dest ,
-  typename ::Kokkos::Impl::enable_if< sizeof(T) == sizeof(int), const T >::type val )
-{
-  union { int i ; T t ; } oldval , assume , newval ;
-
-  oldval.t = *dest ;
-
-  do {
-    assume.i = oldval.i ;
-    newval.t = Oper::apply(assume.t, val) ;
-    oldval.i = ::Kokkos::atomic_compare_exchange( (int*)dest , assume.i , newval.i );
-  } while ( assume.i != oldval.i );
-
-  return newval.t ;
-}
-
-/*template < class Oper, typename T >
-KOKKOS_INLINE_FUNCTION
-T atomic_fetch_oper( const Oper& op, volatile T * const dest ,
-  typename ::Kokkos::Impl::enable_if< sizeof(T) == sizeof(short) , const T >::type val )
-{
-  union { short i ; T t ; } oldval , assume , newval ;
-
-  oldval.t = *dest ;
-
-  do {
-    assume.i = oldval.i ;
-    newval.t = Oper::apply(assume.t, val) ;
-    oldval.i = ::Kokkos::atomic_compare_exchange( (short*)dest , assume.i , newval.i );
-  } while ( assume.i != oldval.i );
-
-  return oldval.t ;
-}
-
-template < class Oper, typename T >
-KOKKOS_INLINE_FUNCTION
-T atomic_oper_fetch( const Oper& op, volatile T * const dest ,
-  typename ::Kokkos::Impl::enable_if< sizeof(T) == sizeof(short), const T >::type val )
-{
-  union { short i ; T t ; } oldval , assume , newval ;
-
-  oldval.t = *dest ;
-
-  do {
-    assume.i = oldval.i ;
-    newval.t = Oper::apply(assume.t, val) ;
-    oldval.i = ::Kokkos::atomic_compare_exchange( (short*)dest , assume.i , newval.i );
-  } while ( assume.i != oldval.i );
-
-  return newval.t ;
-}
-
-template < class Oper, typename T >
-KOKKOS_INLINE_FUNCTION
-T atomic_fetch_oper( const Oper& op, volatile T * const dest ,
-  typename ::Kokkos::Impl::enable_if< sizeof(T) == sizeof(char) , const T >::type val )
-{
-  union { char i ; T t ; } oldval , assume , newval ;
-
-  oldval.t = *dest ;
-
-  do {
-    assume.i = oldval.i ;
-    newval.t = Oper::apply(assume.t, val) ;
-    oldval.i = ::Kokkos::atomic_compare_exchange( (char*)dest , assume.i , newval.i );
-  } while ( assume.i != oldval.i );
-
-  return oldval.t ;
-}
-
-template < class Oper, typename T >
-KOKKOS_INLINE_FUNCTION
-T atomic_oper_fetch( const Oper& op, volatile T * const dest ,
-  typename ::Kokkos::Impl::enable_if< sizeof(T) == sizeof(char), const T >::type val )
-{
-  union { char i ; T t ; } oldval , assume , newval ;
-
-  oldval.t = *dest ;
-
-  do {
-    assume.i = oldval.i ;
-    newval.t = Oper::apply(assume.t, val) ;
-    oldval.i = ::Kokkos::atomic_compare_exchange( (char*)dest , assume.i , newval.i );
-  } while ( assume.i != oldval.i );
-
-  return newval.t ;
-}*/
-
-}
-}
-
-namespace Kokkos {
-
-// Fetch_Oper atomics: return value before operation
-template < typename T >
-KOKKOS_INLINE_FUNCTION
-T atomic_fetch_mul(volatile T * const dest, const T val) {
-  return Impl::atomic_fetch_oper(Impl::MulOper<T,const T>(),dest,val);
-}
-
-template < typename T >
-KOKKOS_INLINE_FUNCTION
-T atomic_fetch_div(volatile T * const dest, const T val) {
-  return Impl::atomic_fetch_oper(Impl::DivOper<T,const T>(),dest,val);
-}
-
-template < typename T >
-KOKKOS_INLINE_FUNCTION
-T atomic_fetch_mod(volatile T * const dest, const T val) {
-  return Impl::atomic_fetch_oper(Impl::ModOper<T,const T>(),dest,val);
-}
-
-template < typename T >
-KOKKOS_INLINE_FUNCTION
-T atomic_fetch_and(volatile T * const dest, const T val) {
-  return Impl::atomic_fetch_oper(Impl::AndOper<T,const T>(),dest,val);
-}
-
-template < typename T >
-KOKKOS_INLINE_FUNCTION
-T atomic_fetch_or(volatile T * const dest, const T val) {
-  return Impl::atomic_fetch_oper(Impl::OrOper<T,const T>(),dest,val);
-}
-
-template < typename T >
-KOKKOS_INLINE_FUNCTION
-T atomic_fetch_xor(volatile T * const dest, const T val) {
-  return Impl::atomic_fetch_oper(Impl::XorOper<T,const T>(),dest,val);
-}
-
-template < typename T >
-KOKKOS_INLINE_FUNCTION
-T atomic_fetch_lshift(volatile T * const dest, const unsigned int val) {
-  return Impl::atomic_fetch_oper(Impl::LShiftOper<T,const unsigned int>(),dest,val);
-}
-
-template < typename T >
-KOKKOS_INLINE_FUNCTION
-T atomic_fetch_rshift(volatile T * const dest, const unsigned int val) {
-  return Impl::atomic_fetch_oper(Impl::RShiftOper<T,const unsigned int>(),dest,val);
-}
-
-
-// Oper Fetch atomics: return value after operation
-template < typename T >
-KOKKOS_INLINE_FUNCTION
-T atomic_mul_fetch(volatile T * const dest, const T val) {
-  return Impl::atomic_oper_fetch(Impl::MulOper<T,const T>(),dest,val);
-}
-
-template < typename T >
-KOKKOS_INLINE_FUNCTION
-T atomic_div_fetch(volatile T * const dest, const T val) {
-  return Impl::atomic_oper_fetch(Impl::DivOper<T,const T>(),dest,val);
-}
-
-template < typename T >
-KOKKOS_INLINE_FUNCTION
-T atomic_mod_fetch(volatile T * const dest, const T val) {
-  return Impl::atomic_oper_fetch(Impl::ModOper<T,const T>(),dest,val);
-}
-
-template < typename T >
-KOKKOS_INLINE_FUNCTION
-T atomic_and_fetch(volatile T * const dest, const T val) {
-  return Impl::atomic_oper_fetch(Impl::AndOper<T,const T>(),dest,val);
-}
-
-template < typename T >
-KOKKOS_INLINE_FUNCTION
-T atomic_or_fetch(volatile T * const dest, const T val) {
-  return Impl::atomic_oper_fetch(Impl::OrOper<T,const T>(),dest,val);
-}
-
-template < typename T >
-KOKKOS_INLINE_FUNCTION
-T atomic_xor_fetch(volatile T * const dest, const T val) {
-  return Impl::atomic_oper_fetch(Impl::XorOper<T,const T>(),dest,val);
-}
-
-template < typename T >
-KOKKOS_INLINE_FUNCTION
-T atomic_lshift_fetch(volatile T * const dest, const unsigned int val) {
-  return Impl::atomic_oper_fetch(Impl::LShiftOper<T,const unsigned int>(),dest,val);
-}
-
-template < typename T >
-KOKKOS_INLINE_FUNCTION
-T atomic_rshift_fetch(volatile T * const dest, const unsigned int val) {
-  return Impl::atomic_oper_fetch(Impl::RShiftOper<T,const unsigned int>(),dest,val);
-}
-
-
-}
-#endif
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_View.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_View.hpp
deleted file mode 100644
index ff922d862c..0000000000
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_View.hpp
+++ /dev/null
@@ -1,442 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-#ifndef KOKKOS_ATOMIC_VIEW_HPP
-#define KOKKOS_ATOMIC_VIEW_HPP
-
-#include <Kokkos_Macros.hpp>
-#include <Kokkos_Atomic.hpp>
-namespace Kokkos {
-namespace Impl {
-
-template<class ViewTraits>
-class AtomicDataElement {
-public:
-  typedef typename ViewTraits::value_type value_type;
-  typedef typename ViewTraits::const_value_type const_value_type;
-  typedef typename ViewTraits::non_const_value_type non_const_value_type;
-  volatile value_type* const ptr;
-
-  KOKKOS_INLINE_FUNCTION
-  AtomicDataElement(value_type* ptr_):ptr(ptr_){}
-
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator = (const_value_type& val) const {
-    *ptr = val;
-    return val;
-  }
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator = (volatile const_value_type& val) const {
-    *ptr = val;
-    return val;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  void inc() const {
-    Kokkos::atomic_increment(ptr);
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  void dec() const {
-    Kokkos::atomic_decrement(ptr);
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator ++ () const {
-    const_value_type tmp = Kokkos::atomic_fetch_add(ptr,1);
-    return tmp+1;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator -- () const {
-    const_value_type tmp = Kokkos::atomic_fetch_add(ptr,-1);
-    return tmp-1;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator ++ (int) const {
-    return Kokkos::atomic_fetch_add(ptr,1);
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator -- (int) const {
-    return Kokkos::atomic_fetch_add(ptr,-1);
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator += (const_value_type& val) const {
-    const_value_type tmp = Kokkos::atomic_fetch_add(ptr,val);
-    return tmp+val;
-  }
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator += (volatile const_value_type& val) const {
-    const_value_type tmp = Kokkos::atomic_fetch_add(ptr,val);
-    return tmp+val;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator -= (const_value_type& val) const {
-    const_value_type tmp = Kokkos::atomic_fetch_add(ptr,-val);
-    return tmp-val;
-  }
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator -= (volatile const_value_type& val) const {
-    const_value_type tmp = Kokkos::atomic_fetch_add(ptr,-val);
-    return tmp-val;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator *= (const_value_type& val) const {
-    return Kokkos::atomic_mul_fetch(ptr,val);
-  }
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator *= (volatile const_value_type& val) const {
-    return Kokkos::atomic_mul_fetch(ptr,val);
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator /= (const_value_type& val) const {
-    return Kokkos::atomic_div_fetch(ptr,val);
-  }
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator /= (volatile const_value_type& val) const {
-    return Kokkos::atomic_div_fetch(ptr,val);
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator %= (const_value_type& val) const {
-    return Kokkos::atomic_mod_fetch(ptr,val);
-  }
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator %= (volatile const_value_type& val) const {
-    return Kokkos::atomic_mod_fetch(ptr,val);
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator &= (const_value_type& val) const {
-    return Kokkos::atomic_and_fetch(ptr,val);
-  }
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator &= (volatile const_value_type& val) const {
-    return Kokkos::atomic_and_fetch(ptr,val);
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator ^= (const_value_type& val) const {
-    return Kokkos::atomic_xor_fetch(ptr,val);
-  }
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator ^= (volatile const_value_type& val) const {
-    return Kokkos::atomic_xor_fetch(ptr,val);
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator |= (const_value_type& val) const {
-    return Kokkos::atomic_or_fetch(ptr,val);
-  }
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator |= (volatile const_value_type& val) const {
-    return Kokkos::atomic_or_fetch(ptr,val);
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator <<= (const_value_type& val) const {
-    return Kokkos::atomic_lshift_fetch(ptr,val);
-  }
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator <<= (volatile const_value_type& val) const {
-    return Kokkos::atomic_lshift_fetch(ptr,val);
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator >>= (const_value_type& val) const {
-    return Kokkos::atomic_rshift_fetch(ptr,val);
-  }
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator >>= (volatile const_value_type& val) const {
-    return Kokkos::atomic_rshift_fetch(ptr,val);
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator + (const_value_type& val) const {
-    return *ptr+val;
-  }
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator + (volatile const_value_type& val) const {
-    return *ptr+val;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator - (const_value_type& val) const {
-    return *ptr-val;
-  }
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator - (volatile const_value_type& val) const {
-    return *ptr-val;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator * (const_value_type& val) const {
-    return *ptr*val;
-  }
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator * (volatile const_value_type& val) const {
-    return *ptr*val;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator / (const_value_type& val) const {
-    return *ptr/val;
-  }
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator / (volatile const_value_type& val) const {
-    return *ptr/val;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator % (const_value_type& val) const {
-    return *ptr^val;
-  }
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator % (volatile const_value_type& val) const {
-    return *ptr^val;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator ! () const {
-    return !*ptr;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator && (const_value_type& val) const {
-    return *ptr&&val;
-  }
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator && (volatile const_value_type& val) const {
-    return *ptr&&val;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator || (const_value_type& val) const {
-    return *ptr|val;
-  }
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator || (volatile const_value_type& val) const {
-    return *ptr|val;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator & (const_value_type& val) const {
-    return *ptr&val;
-  }
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator & (volatile const_value_type& val) const {
-    return *ptr&val;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator | (const_value_type& val) const {
-    return *ptr|val;
-  }
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator | (volatile const_value_type& val) const {
-    return *ptr|val;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator ^ (const_value_type& val) const {
-    return *ptr^val;
-  }
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator ^ (volatile const_value_type& val) const {
-    return *ptr^val;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator ~ () const {
-    return ~*ptr;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator << (const unsigned int& val) const {
-    return *ptr<<val;
-  }
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator << (volatile const unsigned int& val) const {
-    return *ptr<<val;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator >> (const unsigned int& val) const {
-    return *ptr>>val;
-  }
-  KOKKOS_INLINE_FUNCTION
-  const_value_type operator >> (volatile const unsigned int& val) const {
-    return *ptr>>val;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  bool operator == (const_value_type& val) const {
-    return *ptr == val;
-  }
-  KOKKOS_INLINE_FUNCTION
-  bool operator == (volatile const_value_type& val) const {
-    return *ptr == val;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  bool operator != (const_value_type& val) const {
-    return *ptr != val;
-  }
-  KOKKOS_INLINE_FUNCTION
-  bool operator != (volatile const_value_type& val) const {
-    return *ptr != val;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  bool operator >= (const_value_type& val) const {
-    return *ptr >= val;
-  }
-  KOKKOS_INLINE_FUNCTION
-  bool operator >= (volatile const_value_type& val) const {
-    return *ptr >= val;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  bool operator <= (const_value_type& val) const {
-    return *ptr <= val;
-  }
-  KOKKOS_INLINE_FUNCTION
-  bool operator <= (volatile const_value_type& val) const {
-    return *ptr <= val;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  bool operator < (const_value_type& val) const {
-    return *ptr < val;
-  }
-  KOKKOS_INLINE_FUNCTION
-  bool operator < (volatile const_value_type& val) const {
-    return *ptr < val;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  bool operator > (const_value_type& val) const {
-    return *ptr > val;
-  }
-  KOKKOS_INLINE_FUNCTION
-  bool operator > (volatile const_value_type& val) const {
-    return *ptr > val;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  operator const_value_type () const {
-    //return Kokkos::atomic_load(ptr);
-    return *ptr;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  operator volatile non_const_value_type () volatile const {
-    //return Kokkos::atomic_load(ptr);
-    return *ptr;
-  }
-};
-
-template<class ViewTraits>
-class AtomicViewDataHandle {
-public:
-  typename ViewTraits::value_type* ptr;
-  KOKKOS_INLINE_FUNCTION
-  AtomicViewDataHandle(typename ViewTraits::value_type* ptr_):ptr(ptr_){}
-
-  template<class iType>
-  KOKKOS_INLINE_FUNCTION
-  AtomicDataElement<ViewTraits> operator[] (const iType& i) const {
-    return AtomicDataElement<ViewTraits>(ptr+i);
-  }
-};
-
-template<unsigned Size>
-struct Kokkos_Atomic_is_only_allowed_with_32bit_and_64bit_scalars;
-
-template<>
-struct Kokkos_Atomic_is_only_allowed_with_32bit_and_64bit_scalars<4> {
-  typedef int type;
-};
-
-template<>
-struct Kokkos_Atomic_is_only_allowed_with_32bit_and_64bit_scalars<8> {
-  typedef int64_t type;
-};
-
-template<class ViewTraits>
-class ViewDataHandle<ViewTraits,
-typename enable_if<(!is_same<typename ViewTraits::const_value_type,typename ViewTraits::value_type>::value) &&
-                   (ViewTraits::memory_traits::Atomic) >::type> {
-//  typedef typename if_c<(sizeof(typename ViewTraits::const_value_type)==4) || 
-//                        (sizeof(typename ViewTraits::const_value_type)==8), 
-//                         int, Kokkos_Atomic_is_only_allowed_with_32bit_and_64bit_scalars >::type 
-//                   atomic_view_possible; 
-  typedef typename Kokkos_Atomic_is_only_allowed_with_32bit_and_64bit_scalars<sizeof(typename ViewTraits::const_value_type)>::type enable_atomic_type;
-  typedef ViewDataHandle self_type;
-
-public:
-  enum {ReferenceAble = 0};
-  typedef Impl::AtomicViewDataHandle<ViewTraits> type;
-  typedef Impl::AtomicDataElement<ViewTraits> return_type;
-
-  static type allocate(std::string label, size_t count) {
-    return type((typename ViewTraits::value_type*)
-                ViewTraits::memory_space::allocate( label ,
-                typeid(typename ViewTraits::value_type) ,
-                sizeof(typename ViewTraits::value_type) ,
-                count ));
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  static typename ViewTraits::value_type* get_raw_ptr(type handle) {
-    return handle.ptr;
-  }
-};
-}
-}
-#endif
diff --git a/lib/kokkos/core/src/impl/Kokkos_Compiler_Macros.hpp b/lib/kokkos/core/src/impl/Kokkos_Compiler_Macros.hpp
deleted file mode 100644
index 5fe5497d23..0000000000
--- a/lib/kokkos/core/src/impl/Kokkos_Compiler_Macros.hpp
+++ /dev/null
@@ -1,274 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                             Kokkos
-//         Manycore Performance-Portable Multidimensional Arrays
-//
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_COMPILER_MACROS_HPP
-#define KOKKOS_COMPILER_MACROS_HPP
-
-/*--------------------------------------------------------------------------*/
-/* Language info: C++, CUDA, OPENMP */
-
-#if defined( __CUDA_ARCH__ )
-  // Compiling Cuda code to 'ptx'
-
-  #define KOKKOS_FORCEINLINE_FUNCTION  __device__  __host__  __forceinline__
-  #define KOKKOS_INLINE_FUNCTION       __device__  __host__  inline
-  #define KOKKOS_FUNCTION              __device__  __host__
-
-#endif /* #if defined( __CUDA_ARCH__ ) */
-
-#if defined( _OPENMP )
-
-  /*  Compiling with OpenMP.
-   *  The value of _OPENMP is an integer value YYYYMM
-   *  where YYYY and MM are the year and month designation
-   *  of the supported OpenMP API version.
-   */
-
-#endif /* #if defined( _OPENMP ) */
-
-/*--------------------------------------------------------------------------*/
-/* Mapping compiler built-ins to KOKKOS_COMPILER_*** macros */
-
-#if defined( __NVCC__ )
-  // NVIDIA compiler is being used.
-  // Code is parsed and separated into host and device code.
-  // Host code is compiled again with another compiler.
-  // Device code is compile to 'ptx'.
-  #define KOKKOS_COMPILER_NVCC __NVCC__
-
-  #if defined( KOKKOS_HAVE_CXX11 )
-  #error "NVCC does not support C++11"
-  #endif
-
-#endif /* #if defined( __NVCC__ ) */
-
-
-#if ! defined( __CUDA_ARCH__ ) /* Not compiling Cuda code to 'ptx'. */
-
-#if defined( __INTEL_COMPILER )
-  #define KOKKOS_COMPILER_INTEL __INTEL_COMPILER
-#elif defined( __ICC )
-  // Old define
-  #define KOKKOS_COMPILER_INTEL __ICC
-#elif defined( __ECC ) 
-  // Very old define
-  #define KOKKOS_COMPILER_INTEL __ECC
-#endif
-
-#if defined( _CRAYC )
-  #define KOKKOS_COMPILER_CRAYC _CRAYC
-#endif
-
-#if defined( __IBMCPP__ )
-  // IBM C++
-  #define KOKKOS_COMPILER_IBM __IBMCPP__
-#elif defined( __IBMC__ )
-  #define KOKKOS_COMPILER_IBM __IBMC__
-#endif
-
-#if defined( __APPLE_CC__ )
-  #define KOKKOS_COMPILER_APPLECC __APPLE_CC__
-#endif
-
-#if defined( __clang__ )
-  #define KOKKOS_COMPILER_CLANG __clang_major__*100+__clang_minor__*10+__clang_patchlevel__
-#endif
-
-#if ! defined( __clang__ ) && ! defined( KOKKOS_COMPILER_INTEL ) &&defined( __GNUC__ )
-  #define KOKKOS_COMPILER_GNU __GNUC__*100+__GNUC_MINOR__*10+__GNUC_PATCHLEVEL__
-#endif
-
-#if defined( __PGIC__ ) && ! defined( __GNUC__ )
-  #define KOKKOS_COMPILER_PGI __PGIC__*100+__PGIC_MINOR__*10+__PGIC_PATCHLEVEL__
-#endif
-
-#endif /* #if ! defined( __CUDA_ARCH__ ) */
-
-/*--------------------------------------------------------------------------*/
-/*--------------------------------------------------------------------------*/
-/* Intel compiler macros */
-
-#if defined( KOKKOS_COMPILER_INTEL )
-
-  #define KOKKOS_HAVE_PRAGMA_UNROLL 1
-  #define KOKKOS_HAVE_PRAGMA_IVDEP 1
-  #define KOKKOS_HAVE_PRAGMA_LOOPCOUNT 1
-  #define KOKKOS_HAVE_PRAGMA_VECTOR 1
-  #define KOKKOS_HAVE_PRAGMA_SIMD 1
-
-  #if ( 1200 <= KOKKOS_COMPILER_INTEL ) && ! defined( KOKKOS_ENABLE_ASM )
-    #define KOKKOS_ENABLE_ASM 1
-  #endif
-
-  #define KOKKOS_FORCEINLINE_FUNCTION  __forceinline
-
-  #if defined( __MIC__ )
-    // Compiling for Xeon Phi
-  #endif
-
-#endif
-
-/*--------------------------------------------------------------------------*/
-/* Cray compiler macros */
-
-#if defined( KOKKOS_COMPILER_CRAYC )
-
-
-#endif
-
-/*--------------------------------------------------------------------------*/
-/* IBM Compiler macros */
-
-#if defined( KOKKOS_COMPILER_IBM )
-
-  #define KOKKOS_HAVE_PRAGMA_UNROLL 1
-  //#define KOKKOS_HAVE_PRAGMA_IVDEP 1
-  //#define KOKKOS_HAVE_PRAGMA_LOOPCOUNT 1
-  //#define KOKKOS_HAVE_PRAGMA_VECTOR 1
-  //#define KOKKOS_HAVE_PRAGMA_SIMD 1
-
-#endif
-
-/*--------------------------------------------------------------------------*/
-
-#if defined( KOKKOS_COMPILER_CLANG )
-
-  //#define KOKKOS_HAVE_PRAGMA_UNROLL 1
-  //#define KOKKOS_HAVE_PRAGMA_IVDEP 1
-  //#define KOKKOS_HAVE_PRAGMA_LOOPCOUNT 1
-  //#define KOKKOS_HAVE_PRAGMA_VECTOR 1
-  //#define KOKKOS_HAVE_PRAGMA_SIMD 1
-
-  #define KOKKOS_FORCEINLINE_FUNCTION  inline __attribute__((always_inline))
-
-#endif
-
-/*--------------------------------------------------------------------------*/
-
-#if defined( KOKKOS_COMPILER_GNU ) 
-
-  //#define KOKKOS_HAVE_PRAGMA_UNROLL 1
-  //#define KOKKOS_HAVE_PRAGMA_IVDEP 1
-  //#define KOKKOS_HAVE_PRAGMA_LOOPCOUNT 1
-  //#define KOKKOS_HAVE_PRAGMA_VECTOR 1
-  //#define KOKKOS_HAVE_PRAGMA_SIMD 1
-
-  #define KOKKOS_FORCEINLINE_FUNCTION inline __attribute__((always_inline))
-
-  #if ! defined( KOKKOS_ENABLE_ASM ) && \
-      ! ( defined( __powerpc) || \
-          defined(__powerpc__) || \
-          defined(__powerpc64__) || \
-          defined(__POWERPC__) || \
-          defined(__ppc__) || \
-          defined(__ppc64__) )
-    #define KOKKOS_ENABLE_ASM 1
-  #endif
-
-  #define KOKKOS_NONTEMPORAL_PREFETCH_LOAD(addr) __builtin_prefetch(addr,0,0)
-  #define KOKKOS_NONTEMPORAL_PREFETCH_STORE(addr) __builtin_prefetch(addr,1,0)
-
-#endif
-
-/*--------------------------------------------------------------------------*/
-
-#if defined( KOKKOS_COMPILER_PGI )
-
-  #define KOKKOS_HAVE_PRAGMA_UNROLL 1
-  #define KOKKOS_HAVE_PRAGMA_IVDEP 1
-  //#define KOKKOS_HAVE_PRAGMA_LOOPCOUNT 1
-  #define KOKKOS_HAVE_PRAGMA_VECTOR 1
-  //#define KOKKOS_HAVE_PRAGMA_SIMD 1
-
-#endif
-
-/*--------------------------------------------------------------------------*/
-
-#if defined( KOKKOS_COMPILER_NVCC )
-
-  #if defined(__CUDA_ARCH__ )
-    #define KOKKOS_HAVE_PRAGMA_UNROLL 1
-  #endif
-
-#endif
-
-/*--------------------------------------------------------------------------*/
-/* Select compiler dependent interface for atomics */
-
-#if ! defined( KOKKOS_ATOMICS_USE_CUDA ) || \
-    ! defined( KOKKOS_ATOMICS_USE_GNU ) || \
-    ! defined( KOKKOS_ATOMICS_USE_INTEL ) || \
-    ! defined( KOKKOS_ATOMICS_USE_OPENMP31 )
-
-/* Atomic selection is not pre-defined, choose from language and compiler. */
-
-#if defined( __CUDA_ARCH__ )
-
-  #define KOKKOS_ATOMICS_USE_CUDA
-
-#elif defined( KOKKOS_COMPILER_GNU ) || defined( KOKKOS_COMPILER_CLANG )
-
-  #define KOKKOS_ATOMICS_USE_GNU
-
-#elif defined( KOKKOS_COMPILER_INTEL ) || defined( KOKKOS_COMPILER_CRAYC )
-
-  #define KOKKOS_ATOMICS_USE_INTEL
-
-#elif defined( _OPENMP ) && ( 201107 <= _OPENMP )
-
-  #define KOKKOS_ATOMICS_USE_OMP31
-
-#else
-
-  #error "Compiler does not support atomic operations"
-
-#endif
-
-#endif
-
-/*--------------------------------------------------------------------------*/
-
-#endif /* #ifndef KOKKOS_COMPILER_MACROS_HPP */
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_Core.cpp b/lib/kokkos/core/src/impl/Kokkos_Core.cpp
deleted file mode 100644
index 172deb194f..0000000000
--- a/lib/kokkos/core/src/impl/Kokkos_Core.cpp
+++ /dev/null
@@ -1,189 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                             Kokkos
-//         Manycore Performance-Portable Multidimensional Arrays
-//
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#include <Kokkos_Core.hpp>
-#include <impl/Kokkos_Error.hpp>
-#include <cctype>
-#include <cstring>
-#include <iostream>
-#include <cstdlib>
-
-namespace Kokkos {
-
-  typedef Kokkos::DefaultExecutionSpace::host_mirror_device_type  DefaultHostMirrorDeviceType ;
-
-  enum { DefaultIsNotHostSpace = ! Impl::is_same< Kokkos::DefaultExecutionSpace , DefaultHostMirrorDeviceType >::value };
-
-  void initialize() {
-    if ( DefaultIsNotHostSpace ) {
-      Kokkos::DefaultExecutionSpace::host_mirror_device_type::initialize();
-    }
-    Kokkos::DefaultExecutionSpace::initialize();
-  }
-
-  void initialize(int narg, char* arg[]) {
-
-    int nthreads = -1;
-    int numa = -1;
-    int device = -1;
-
-    int iarg = 0;
-
-    while (iarg < narg) {
-      if (strcmp(arg[iarg],"--threads") == 0) {
-         if (iarg+2 > narg)
-            Impl::throw_runtime_exception("Error: expecting an integer number after command line argument '--threads'. Raised by Kokkos::initialize(int narg, char* argc[]).");
-         nthreads = atoi(arg[iarg+1]);
-         iarg+=2;
-      } else if (strcmp(arg[iarg],"--numa") == 0) {
-         if (iarg+2 > narg)
-            Impl::throw_runtime_exception("Error: expecting an integer number after command line argument '--numa'. Raised by Kokkos::initialize(int narg, char* argc[]).");
-         numa = atoi(arg[iarg+1]);
-         iarg+=2;
-      } else if (strcmp(arg[iarg],"--device") == 0) {
-         if (iarg+2 > narg)
-            Impl::throw_runtime_exception("Error: expecting an integer number after command line argument '--device'. Raised by Kokkos::initialize(int narg, char* argc[]).");
-         device = atoi(arg[iarg+1]);
-         iarg+=2;
-      } else if (strcmp(arg[iarg],"--ngpus") == 0) {
-         if (iarg+2 > narg)
-            Impl::throw_runtime_exception("Error: expecting one or two integer numbers after command line argument '--ngpus'. Raised by Kokkos::initialize(int narg, char* argc[]).");
-         int ngpu = atoi(arg[iarg+1]);
-         iarg += 2;
-
-         int skip_gpu = 9999;
-         if (iarg+2 < narg && isdigit(arg[iarg+2][0])) {
-           skip_gpu = atoi(arg[iarg+2]);
-           iarg++;
-         }
-
-         char *str;
-         if ((str = getenv("SLURM_LOCALID"))) {
-           int local_rank = atoi(str);
-           device = local_rank % ngpu;
-           if (device >= skip_gpu) device++;
-         }
-         if ((str = getenv("MV2_COMM_WORLD_LOCAL_RANK"))) {
-           int local_rank = atoi(str);
-           device = local_rank % ngpu;
-           if (device >= skip_gpu) device++;
-         }
-         if ((str = getenv("OMPI_COMM_WORLD_LOCAL_RANK"))) {
-           int local_rank = atoi(str);
-           device = local_rank % ngpu;
-           if (device >= skip_gpu) device++;
-         }
-      } else if (strcmp(arg[iarg],"--help") == 0) {
-         std::cout << std::endl;
-         std::cout << "-------------------------------" << std::endl;
-         std::cout << "-Kokkos command line arguments-" << std::endl;
-         std::cout << "-------------------------------" << std::endl;
-         std::cout << std::endl;
-         std::cout << "--help               : print this message" << std::endl;
-         std::cout << "--threads INT        : specify total number of threads or" << std::endl;
-         std::cout << "                       number of threads per NUMA region if " << std::endl;
-         std::cout << "                       used in conjunction with '--numa' option. " << std::endl;
-         std::cout << "--numa INT           : specify number of NUMA regions used by process." << std::endl;
-         std::cout << "--device INT         : specify device id to be used by Kokkos. " << std::endl;
-         std::cout << "--ngpus INT [INT]    : used when running MPI jobs. Specify number of" << std::endl;
-         std::cout << "                       devices per node to be used. Process to device" << std::endl;
-         std::cout << "                       mapping happens by obtaining the local MPI rank" << std::endl;
-         std::cout << "                       and assigning devices round-robin. The optional" << std::endl;
-         std::cout << "                       second argument allows for an existing device" << std::endl;
-         std::cout << "                       to be ignored. This is most useful on workstations" << std::endl;
-         std::cout << "                       with multiple GPUs of which one is used to drive" << std::endl;
-         std::cout << "                       screen output." << std::endl;
-         std::cout << std::endl;
-         std::cout << "-------------------------------" << std::endl;
-         std::cout << std::endl;
-         iarg++;
-      } else
-      iarg++;
-    }
-
-
-    if(DefaultIsNotHostSpace) {
-      if(nthreads>0) {
-        if(numa>0)
-          DefaultHostMirrorDeviceType::initialize(nthreads,numa);
-        else
-          DefaultHostMirrorDeviceType::initialize(nthreads);
-      } else
-        DefaultHostMirrorDeviceType::initialize();
-    }
-
-    #ifdef KOKKOS_HAVE_CUDA
-    if(Impl::is_same<Kokkos::DefaultExecutionSpace, Kokkos::Cuda>::value) {
-      if(device>-1)
-        Kokkos::Cuda::initialize(device);
-      else
-        Kokkos::Cuda::initialize();
-    } else
-    #endif
-    {
-      if(nthreads>0) {
-        if(numa>0)
-          Kokkos::DefaultExecutionSpace::initialize(nthreads,numa);
-        else
-          Kokkos::DefaultExecutionSpace::initialize(nthreads);
-      } else
-        Kokkos::DefaultExecutionSpace::initialize();
-    }
-  }
-
-  void finalize() {
-    if(DefaultIsNotHostSpace) {
-      DefaultHostMirrorDeviceType::finalize();
-    }
-    Kokkos::DefaultExecutionSpace::finalize();
-  }
-
-  void fence() {
-    if(DefaultIsNotHostSpace) {
-      DefaultHostMirrorDeviceType::fence();
-    }
-    Kokkos::DefaultExecutionSpace::fence();
-  }
-}
diff --git a/lib/kokkos/core/src/impl/Kokkos_CrsArray_factory.hpp b/lib/kokkos/core/src/impl/Kokkos_CrsArray_factory.hpp
deleted file mode 100644
index 55efc377b3..0000000000
--- a/lib/kokkos/core/src/impl/Kokkos_CrsArray_factory.hpp
+++ /dev/null
@@ -1,223 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_IMPL_CRSARRAY_FACTORY_HPP
-#define KOKKOS_IMPL_CRSARRAY_FACTORY_HPP
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-
-template< class DataType , class Arg1Type , class Arg2Type , typename SizeType >
-inline
-typename CrsArray< DataType , Arg1Type , Arg2Type , SizeType >::HostMirror
-create_mirror( const CrsArray<DataType,Arg1Type,Arg2Type,SizeType > & view )
-{
-  // Force copy:
-  //typedef Impl::ViewAssignment< Impl::ViewDefault > alloc ; // unused
-  typedef CrsArray< DataType , Arg1Type , Arg2Type , SizeType >  crsarray_type ;
-
-  typename crsarray_type::HostMirror               tmp ;
-  typename crsarray_type::row_map_type::HostMirror tmp_row_map = create_mirror( view.row_map );
-
-  tmp.row_map = tmp_row_map ; // Assignment of 'const' from 'non-const'
-  tmp.entries = create_mirror( view.entries );
-
-  // Deep copy:
-  deep_copy( tmp_row_map , view.row_map );
-  deep_copy( tmp.entries , view.entries );
-
-  return tmp ;
-}
-
-template< class DataType , class Arg1Type , class Arg2Type , typename SizeType >
-inline
-typename CrsArray< DataType , Arg1Type , Arg2Type , SizeType >::HostMirror
-create_mirror_view( const CrsArray<DataType,Arg1Type,Arg2Type,SizeType > & view ,
-                    typename Impl::enable_if< ViewTraits<DataType,Arg1Type,Arg2Type,void>::is_hostspace >::type * = 0 )
-{
-  return view ;
-}
-
-template< class DataType , class Arg1Type , class Arg2Type , typename SizeType >
-inline
-typename CrsArray< DataType , Arg1Type , Arg2Type , SizeType >::HostMirror
-create_mirror_view( const CrsArray<DataType,Arg1Type,Arg2Type,SizeType > & view ,
-                    typename Impl::enable_if< ! ViewTraits<DataType,Arg1Type,Arg2Type,void>::is_hostspace >::type * = 0 )
-{
-  return create_mirror( view );
-}
-
-
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-
-template< class CrsArrayType , class InputSizeType >
-inline
-typename CrsArrayType::crsarray_type
-create_crsarray( const std::string & label ,
-                 const std::vector< InputSizeType > & input )
-{
-  typedef CrsArrayType                  output_type ;
-  //typedef std::vector< InputSizeType >  input_type ; // unused
-
-  typedef typename output_type::entries_type   entries_type ;
-
-  typedef View< typename output_type::size_type [] ,
-                typename output_type::array_layout ,
-                typename output_type::device_type > work_type ;
-
-  output_type output ;
-
-  // Create the row map:
-
-  const size_t length = input.size();
-
-  {
-    work_type row_work( "tmp" , length + 1 );
-
-    typename work_type::HostMirror row_work_host =
-      create_mirror_view( row_work );
-
-    size_t sum = 0 ;
-    row_work_host[0] = 0 ;
-    for ( size_t i = 0 ; i < length ; ++i ) {
-      row_work_host[i+1] = sum += input[i];
-    }
-
-    deep_copy( row_work , row_work_host );
-
-    output.entries   = entries_type( label , sum );
-    output.row_map   = row_work ;
-  }
-
-  return output ;
-}
-
-//----------------------------------------------------------------------------
-
-template< class CrsArrayType , class InputSizeType >
-inline
-typename CrsArrayType::crsarray_type
-create_crsarray( const std::string & label ,
-                 const std::vector< std::vector< InputSizeType > > & input )
-{
-  typedef CrsArrayType                                output_type ;
-  //typedef std::vector< std::vector< InputSizeType > > input_type ; // unused
-  typedef typename output_type::entries_type          entries_type ;
-  //typedef typename output_type::size_type             size_type ; // unused
-
-  // mfh 14 Feb 2014: This function doesn't actually create instances
-  // of ok_rank, but it needs to declare the typedef in order to do
-  // the static "assert" (a compile-time check that the given shape
-  // has rank 1).  In order to avoid a "declared but unused typedef"
-  // warning, we declare an empty instance of this type, with the
-  // usual "(void)" marker to avoid a compiler warning for the unused
-  // variable.
-
-  typedef typename
-    Impl::assert_shape_is_rank_one< typename entries_type::shape_type >::type
-      ok_rank ;
-  {
-    ok_rank thing;
-    (void) thing;
-  }
-
-  typedef View< typename output_type::size_type [] ,
-                typename output_type::array_layout ,
-                typename output_type::device_type > work_type ;
-
-  output_type output ;
-
-    // Create the row map:
-
-  const size_t length = input.size();
-
-  {
-    work_type row_work( "tmp" , length + 1 );
-
-    typename work_type::HostMirror row_work_host =
-      create_mirror_view( row_work );
-
-    size_t sum = 0 ;
-    row_work_host[0] = 0 ;
-    for ( size_t i = 0 ; i < length ; ++i ) {
-      row_work_host[i+1] = sum += input[i].size();
-    }
-
-    deep_copy( row_work , row_work_host );
-
-    output.entries   = entries_type( label , sum );
-    output.row_map   = row_work ;
-  }
-
-  // Fill in the entries:
-  {
-    typename entries_type::HostMirror host_entries =
-      create_mirror_view( output.entries );
-
-    size_t sum = 0 ;
-    for ( size_t i = 0 ; i < length ; ++i ) {
-      for ( size_t j = 0 ; j < input[i].size() ; ++j , ++sum ) {
-        host_entries( sum ) = input[i][j] ;
-      }
-    }
-
-    deep_copy( output.entries , host_entries );
-  }
-
-  return output ;
-}
-
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#endif /* #ifndef KOKKOS_IMPL_CRSARRAY_FACTORY_HPP */
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_Error.cpp b/lib/kokkos/core/src/impl/Kokkos_Error.cpp
deleted file mode 100644
index cf762aec9f..0000000000
--- a/lib/kokkos/core/src/impl/Kokkos_Error.cpp
+++ /dev/null
@@ -1,184 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                             Kokkos
-//         Manycore Performance-Portable Multidimensional Arrays
-//
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#include <ostream>
-#include <sstream>
-#include <iomanip>
-#include <stdexcept>
-#include <impl/Kokkos_Error.hpp>
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-void throw_runtime_exception( const std::string & msg )
-{
-  std::ostringstream o ;
-  o << msg ;
-  traceback_callstack( o );
-  throw std::runtime_error( o.str() );
-}
-
-
-std::string human_memory_size(size_t arg_bytes)
-{
-  double bytes = arg_bytes;
-  const double K = 1024;
-  const double M = K*1024;
-  const double G = M*1024;
-
-  std::ostringstream out;
-  if (bytes < K) {
-    out << std::setprecision(4) << bytes << " B";
-  } else if (bytes < M) {
-    bytes /= K;
-    out << std::setprecision(4) << bytes << " K";
-  } else if (bytes < G) {
-    bytes /= M;
-    out << std::setprecision(4) << bytes << " M";
-  } else {
-    bytes /= G;
-    out << std::setprecision(4) << bytes << " G";
-  }
-  return out.str();
-}
-
-}
-}
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#if defined( __GNUC__ ) && defined( ENABLE_TRACEBACK )
-
-/*  This is only known to work with GNU C++
- *  Must be compiled with '-rdynamic'
- *  Must be linked with   '-ldl'
- */
-
-/* Print call stack into an error stream,
- * so one knows in which function the error occured.
- *
- * Code copied from:
- *   http://stupefydeveloper.blogspot.com/2008/10/cc-call-stack.html
- *
- * License on this site:
- *   This blog is licensed under a
- *   Creative Commons Attribution-Share Alike 3.0 Unported License.
- *
- *   http://creativecommons.org/licenses/by-sa/3.0/
- *
- * Modified to output to std::ostream.
- */
-#include <signal.h>
-#include <execinfo.h>
-#include <cxxabi.h>
-#include <dlfcn.h>
-#include <stdlib.h>
-
-namespace Kokkos {
-namespace Impl {
-
-void traceback_callstack( std::ostream & msg )
-{
-  using namespace abi;
-
-  enum { MAX_DEPTH = 32 };
-
-  void *trace[MAX_DEPTH];
-  Dl_info dlinfo;
-
-  int status;
-
-  int trace_size = backtrace(trace, MAX_DEPTH);
-
-  msg << std::endl << "Call stack {" << std::endl ;
-
-  for (int i=1; i<trace_size; ++i)
-  {
-    if(!dladdr(trace[i], &dlinfo))
-        continue;
-
-    const char * symname = dlinfo.dli_sname;
-
-    char * demangled = __cxa_demangle(symname, NULL, 0, &status);
-
-    if ( status == 0 && demangled ) {
-      symname = demangled;
-    }
-
-    if ( symname && *symname != 0 ) {
-      msg << "  object: " << dlinfo.dli_fname
-          << " function: " << symname
-          << std::endl ;
-    }
-
-    if ( demangled ) {
-        free(demangled);
-    }
-  }
-  msg << "}" ;
-}
-
-}
-}
-
-#else
-
-namespace Kokkos {
-namespace Impl {
-
-void traceback_callstack( std::ostream & msg )
-{
-  msg << std::endl << "Traceback functionality not available" << std::endl ;
-}
-
-}
-}
-
-#endif
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_Error.hpp b/lib/kokkos/core/src/impl/Kokkos_Error.hpp
deleted file mode 100644
index 5b89b18fc3..0000000000
--- a/lib/kokkos/core/src/impl/Kokkos_Error.hpp
+++ /dev/null
@@ -1,65 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                             Kokkos
-//         Manycore Performance-Portable Multidimensional Arrays
-//
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_IMPL_ERROR_HPP
-#define KOKKOS_IMPL_ERROR_HPP
-
-#include <string>
-#include <iosfwd>
-
-namespace Kokkos {
-namespace Impl {
-
-void throw_runtime_exception( const std::string & );
-
-void traceback_callstack( std::ostream & );
-
-std::string human_memory_size(size_t arg_bytes);
-
-}
-}
-
-#endif /* #ifndef KOKKOS_IMPL_ERROR_HPP */
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp b/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp
deleted file mode 100644
index 896e6eb2a9..0000000000
--- a/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp
+++ /dev/null
@@ -1,290 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-// 
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-// 
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-// 
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov) 
-// 
-// ************************************************************************
-//@HEADER
-*/
-
-#include <memory.h>
-#include <stddef.h>
-#include <stdlib.h>
-#include <iostream>
-#include <sstream>
-#include <cstring>
-
-#include <Kokkos_HostSpace.hpp>
-#include <impl/Kokkos_Error.hpp>
-
-/*--------------------------------------------------------------------------*/
-
-namespace Kokkos {
-namespace {
-
-class HostMemoryTrackingEntry : public Impl::MemoryTrackingEntry
-{
-public:
-
-  void * const ptr_alloc ;
-
-  HostMemoryTrackingEntry( const std::string & arg_label ,
-                           const std::type_info & arg_info ,
-                           void * const           arg_ptr ,
-                           const size_t           arg_size )
-    : Impl::MemoryTrackingEntry( arg_label , arg_info , arg_ptr , arg_size )
-    , ptr_alloc( arg_ptr )
-    {}
-
-  ~HostMemoryTrackingEntry();
-};
-
-HostMemoryTrackingEntry::~HostMemoryTrackingEntry()
-{
-#if defined( __INTEL_COMPILER ) && !defined ( KOKKOS_HAVE_CUDA )
-   _mm_free( ptr_alloc );
-#else
-   free( ptr_alloc );
-#endif
-}
-
-Impl::MemoryTracking & host_space_singleton()
-{
-  static Impl::MemoryTracking self("Kokkos::HostSpace");
-  return self ;
-}
-
-bool host_space_verify_modifiable( const char * const label )
-{
-  static const char error_in_parallel[] = "Called with HostSpace::in_parallel()" ;
-  static const char error_not_exists[]  = "Called after return from main()" ;
-
-  const char * const error_msg =
-    HostSpace::in_parallel() ? error_in_parallel : (
-    ! host_space_singleton().exists() ? error_not_exists : (const char *) 0 );
-
-  if ( error_msg ) {
-    std::cerr << "Kokkos::HostSpace::" << label << " ERROR : " << error_msg << std::endl ;
-  }
-
-  return error_msg == 0  ;
-}
-
-} // namespace <blank>
-} // namespade Kokkos
-
-/*--------------------------------------------------------------------------*/
-
-namespace Kokkos {
-namespace Impl {
-
-void * host_allocate_not_thread_safe(
-  const std::string    & label ,
-  const std::type_info & scalar_type ,
-  const size_t           scalar_size ,
-  const size_t           scalar_count )
-{
-  void * ptr = 0 ;
-
-  if ( 0 < scalar_size && 0 < scalar_count ) {
-    void * ptr_alloc = 0 ;
-    size_t count_alloc = scalar_count ;
-
-#if defined( __INTEL_COMPILER ) && !defined ( KOKKOS_HAVE_CUDA )
-
-    ptr = ptr_alloc = _mm_malloc( scalar_size * count_alloc , MEMORY_ALIGNMENT );
-   
-#elif ( defined( _POSIX_C_SOURCE ) && _POSIX_C_SOURCE >= 200112L ) || \
-      ( defined( _XOPEN_SOURCE )   && _XOPEN_SOURCE   >= 600 )
-
-    posix_memalign( & ptr_alloc , MEMORY_ALIGNMENT , scalar_size * count_alloc );
-    ptr = ptr_alloc ;
-
-#else
-
-    // Over-allocate to guarantee enough aligned space.
-
-    count_alloc += ( MEMORY_ALIGNMENT + scalar_size - 1 ) / scalar_size ;
-
-    ptr_alloc = malloc( scalar_size * count_alloc );
-
-    ptr = static_cast<unsigned char *>(ptr_alloc) + 
-          ( MEMORY_ALIGNMENT - reinterpret_cast<ptrdiff_t>(ptr_alloc) % MEMORY_ALIGNMENT );
-
-#endif
-
-    if ( ptr_alloc && ptr_alloc <= ptr &&
-         0 == ( reinterpret_cast<ptrdiff_t>(ptr) % MEMORY_ALIGNMENT ) ) {
-      host_space_singleton().insert(
-        new HostMemoryTrackingEntry( label , scalar_type , ptr_alloc , scalar_size * count_alloc ) );
-    }
-    else {
-      std::ostringstream msg ;
-      msg << "Kokkos::Impl::host_allocate_not_thread_safe( "
-          << label
-          << " , " << scalar_type.name()
-          << " , " << scalar_size
-          << " , " << scalar_count
-          << " ) FAILED aligned memory allocation" ;
-      Kokkos::Impl::throw_runtime_exception( msg.str() );
-    }
-  }
-
-  return ptr ;
-}
-
-void host_decrement_not_thread_safe( const void * ptr )
-{
-  host_space_singleton().decrement( ptr );
-}
-
-DeepCopy<HostSpace,HostSpace>::DeepCopy( void * dst , const void * src , size_t n )
-{
-  memcpy( dst , src , n );
-}
-
-}
-}
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace {
-
-static const int QUERY_DEVICE_IN_PARALLEL_MAX = 16 ;
-
-typedef int (* QueryDeviceInParallelPtr )();
-
-QueryDeviceInParallelPtr s_in_parallel_query[ QUERY_DEVICE_IN_PARALLEL_MAX ] ;
-int s_in_parallel_query_count = 0 ;
-
-} // namespace <empty>
-
-void HostSpace::register_in_parallel( int (*device_in_parallel)() )
-{
-  if ( 0 == device_in_parallel ) {
-    Kokkos::Impl::throw_runtime_exception( std::string("Kokkos::HostSpace::register_in_parallel ERROR : given NULL" ) );
-  }
-
-  int i = -1 ;
-
-  if ( ! (device_in_parallel)() ) {
-    for ( i = 0 ; i < s_in_parallel_query_count && ! (*(s_in_parallel_query[i]))() ; ++i );
-  }
-
-  if ( i < s_in_parallel_query_count ) {
-    Kokkos::Impl::throw_runtime_exception( std::string("Kokkos::HostSpace::register_in_parallel_query ERROR : called in_parallel" ) );
-
-  }
-
-  if ( QUERY_DEVICE_IN_PARALLEL_MAX <= i ) {
-    Kokkos::Impl::throw_runtime_exception( std::string("Kokkos::HostSpace::register_in_parallel_query ERROR : exceeded maximum" ) );
-
-  }
-
-  for ( i = 0 ; i < s_in_parallel_query_count && s_in_parallel_query[i] != device_in_parallel ; ++i );
-
-  if ( i == s_in_parallel_query_count ) {
-    s_in_parallel_query[s_in_parallel_query_count++] = device_in_parallel ;
-  }
-}
-
-int HostSpace::in_parallel()
-{
-  const int n = s_in_parallel_query_count ;
-
-  int i = 0 ;
-
-  while ( i < n && ! (*(s_in_parallel_query[i]))() ) { ++i ; }
-
-  return i < n ;
-}
-
-} // namespace Kokkos
-
-/*--------------------------------------------------------------------------*/
-
-namespace Kokkos {
-
-void * HostSpace::allocate(
-  const std::string    & label ,
-  const std::type_info & scalar_type ,
-  const size_t           scalar_size ,
-  const size_t           scalar_count )
-{
-  void * ptr = 0 ;
-
-  if ( host_space_verify_modifiable("allocate") ) {
-    ptr = Impl::host_allocate_not_thread_safe( label , scalar_type , scalar_size , scalar_count );
-  }
-
-  return ptr ;
-}
-
-void HostSpace::increment( const void * ptr )
-{
-  if ( host_space_verify_modifiable("increment") ) {
-    host_space_singleton().increment( ptr );
-  }
-}
-
-void HostSpace::decrement( const void * ptr )
-{
-  if ( host_space_verify_modifiable("decrement") ) {
-    Impl::host_decrement_not_thread_safe( ptr );
-  }
-}
-
-void HostSpace::print_memory_view( std::ostream & o )
-{
-  host_space_singleton().print( o , std::string("  ") );
-}
-
-std::string HostSpace::query_label( const void * p )
-{
-  const Impl::MemoryTrackingEntry * const info = 
-    host_space_singleton().query( p );
-
-  return 0 != info ? info->label : std::string("ERROR NOT DEFINED");
-}
-
-} // namespace Kokkos
-
-/*--------------------------------------------------------------------------*/
-/*--------------------------------------------------------------------------*/
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_MemoryTracking.cpp b/lib/kokkos/core/src/impl/Kokkos_MemoryTracking.cpp
deleted file mode 100644
index 627e700771..0000000000
--- a/lib/kokkos/core/src/impl/Kokkos_MemoryTracking.cpp
+++ /dev/null
@@ -1,285 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#include <stddef.h>
-#include <limits>
-#include <iostream>
-#include <sstream>
-#include <algorithm>
-
-#include <impl/Kokkos_Error.hpp>
-#include <impl/Kokkos_MemoryTracking.hpp>
-
-namespace Kokkos {
-namespace Impl {
-namespace {
-
-//----------------------------------------------------------------------------
-// Fast search for result[-1] <= val < result[0].
-// Requires result[max] == upper_bound.
-// Start with a binary search until the search range is
-// less than LINEAR_LIMIT, then switch to linear search.
-
-int upper_bound( const ptrdiff_t * const begin , unsigned length ,
-                 const ptrdiff_t val )
-{
-  enum { LINEAR_LIMIT = 32 };
-
-  // precondition: begin[length-1] == std::numeric_limits<ptrdiff_t>::max()
-
-  const ptrdiff_t * first = begin ;
-
-  while ( LINEAR_LIMIT < length ) {
-    unsigned          half   = length >> 1 ;
-    const ptrdiff_t * middle = first + half ;
-
-    if ( val < *middle ) {
-      length = half ;
-    }
-    else {
-      first   = ++middle ;
-      length -= ++half ;
-    }
-  }
-
-  for ( ; ! ( val < *first ) ; ++first ) {}
-
-  return first - begin ;
-}
-
-} // namespace
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-MemoryTracking::MemoryTracking( const std::string & space )
-  : m_space( space ), m_tracking(), m_tracking_end()
-{
-  ptrdiff_t max = std::numeric_limits<ptrdiff_t>::max();
-  void * const ptr = reinterpret_cast<void*>( max );
-
-  m_tracking.reserve(64);
-  m_tracking_end.reserve(64);
-
-  // Sentinal value of end
-
-  m_tracking.push_back( new MemoryTrackingEntry( "sentinal" , typeid(void) , ptr , 0 ) );
-  m_tracking_end.push_back( max );
-}
-
-MemoryTracking::~MemoryTracking()
-{
-  const ptrdiff_t max = std::numeric_limits<ptrdiff_t>::max();
-
-  try {
-    if ( 1 < m_tracking.size() ) {
-      std::cerr << m_space << " destroyed with memory leaks:" << std::endl ;
-      print( std::cerr , std::string("  ") );
-    }
-    else if ( 1 != m_tracking_end.size() || m_tracking_end.back() != max ) {
-      std::cerr << m_space << " corrupted data structure" << std::endl ;
-    }
-
-    // Deallocate memory within the try-catch block:
-    m_space        = std::string();
-    m_tracking     = std::vector<MemoryTrackingEntry*>();
-    m_tracking_end = std::vector<ptrdiff_t>();
-
-  } catch( ... ) {}
-}
-
-void MemoryTracking::insert( MemoryTrackingEntry * entry )
-{
-  const ptrdiff_t max = std::numeric_limits<ptrdiff_t>::max();
-
-  const bool ok_exists = ! m_tracking_end.empty();
-
-  const bool ok_range = entry &&
-                        0 < entry->begin &&
-                            entry->begin < entry->end &&
-                                           entry->end < max ;
-
-  int i = -1 ;
-
-  if ( ok_exists && ok_range ) {
-
-    i = upper_bound( & m_tracking_end[0] , m_tracking_end.size() , entry->begin );
-
-    // Guaranteed:
-    //   a) entry->begin < m_tracking_end[i]
-    //   b) i == 0 || m_tracking_end[i-1] <= entry->begin
-
-    if ( entry->end <= m_tracking[i]->begin ) {
-
-      // Non-overlapping range:
-      // m_tracking[i-1].end <= entry->begin < entry->end <= m_tracking[i].begin
-
-      entry->m_count = 1 ;
-
-      m_tracking.insert(     m_tracking.begin() + i , entry );
-      m_tracking_end.insert( m_tracking_end.begin() + i , entry->end );
-    }
-  }
-
-  if ( ! ok_exists || ! ok_range || -1 == i ) {
-    std::ostringstream msg ;
-    msg << "MemoryTracking(" << m_space << ")::insert( " ;
-    entry->print( msg );
-    msg << " ) ERROR: " ;
-
-    if ( ! ok_range ) {
-      msg << "Invalid memory range" ;
-    }
-    else {
-      msg << "Overlapping memory range with " ;
-      m_tracking[i]->print( msg );
-    }
-    msg << " )" ;
-    throw_runtime_exception( msg.str() );
-  }
-}
-
-void MemoryTracking::increment( const void * ptr )
-{
-  if ( ptr ) {
-    const ptrdiff_t p = reinterpret_cast<ptrdiff_t>( ptr );
-
-    bool error = m_tracking_end.empty();
-
-    if ( ! error ) {
-
-      const int i = upper_bound( & m_tracking_end[0] , m_tracking_end.size() , p );
-
-      error = p < m_tracking[i]->begin ;
-
-      if ( ! error ) {
-        ++( m_tracking[i]->m_count );
-      }
-    }
-
-    if ( error ) {
-      std::ostringstream msg ;
-      msg << "MemoryTracking(" << m_space
-          << ")::increment( " << p << " ) ERROR: Not being tracked" ;
-      throw_runtime_exception( msg.str() );
-    }
-  }
-}
-
-void MemoryTracking::decrement( const void * ptr )
-{
-  if ( ptr ) {
-    const ptrdiff_t p = reinterpret_cast<ptrdiff_t>( ptr );
-
-    bool error = m_tracking_end.empty();
-
-    if ( ! error ) {
-
-      const int i = upper_bound( & m_tracking_end[0] , m_tracking_end.size() , p );
-
-      error = p < m_tracking[i]->begin ;
-
-      if ( ! error && ( 0 == --( m_tracking[i]->m_count ) ) ) {
-        delete m_tracking[i] ;
-
-        m_tracking.erase(     m_tracking.begin() + i );
-        m_tracking_end.erase( m_tracking_end.begin() + i );
-      }
-    }
-
-    if ( error ) {
-      std::ostringstream msg ;
-      msg << "MemoryTracking(" << m_space
-          << ")::decrement( " << p << " ) ERROR: Not being tracked" 
-          << std::endl ;
-      std::cerr << msg.str();
-    }
-  }
-}
-
-MemoryTrackingEntry *
-MemoryTracking::query( const void * ptr ) const
-{
-  MemoryTrackingEntry * result = 0 ;
-
-  if ( ptr && ! m_tracking_end.empty() ) {
-    const ptrdiff_t p = reinterpret_cast<ptrdiff_t>( ptr );
-
-    const int i = upper_bound( & m_tracking_end[0] , m_tracking_end.size() , p );
-
-    if ( m_tracking[i]->begin <= p ) result = m_tracking[i] ;
-  }
-
-  return result ;
-}
-
-void MemoryTracking::print( std::ostream & s , const std::string & lead ) const
-{
-  // Don't print the sentinal value:
-  const size_t n = m_tracking.empty() ? 0 : m_tracking.size() - 1 ;
-
-  for ( size_t i = 0 ; i < n ; ++i ) {
-    s << lead ;
-    m_tracking[i]->print( s );
-    s << std::endl ;
-  }
-}
-
-MemoryTrackingEntry::~MemoryTrackingEntry()
-{}
-
-void MemoryTrackingEntry::print( std::ostream & s ) const
-{
-  s << "{ "
-    << "label("  << label << ") "
-    << "typeid(" << type.name() << ") "
-    << "range[ " << ((void*)begin) << " : " << ((void*)end) << " ) "
-    << "count("  << m_count << ") }" ;
-}
-
-//----------------------------------------------------------------------------
-
-} /* namespace Impl */
-} /* namespace Kokkos */
-
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_MemoryTracking.hpp b/lib/kokkos/core/src/impl/Kokkos_MemoryTracking.hpp
deleted file mode 100644
index 631cf87ba3..0000000000
--- a/lib/kokkos/core/src/impl/Kokkos_MemoryTracking.hpp
+++ /dev/null
@@ -1,151 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-// 
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-// 
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-// 
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov) 
-// 
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_MEMORY_TRACKING_HPP
-#define KOKKOS_MEMORY_TRACKING_HPP
-
-#include <cstddef>
-#include <utility>
-#include <vector>
-#include <string>
-#include <typeinfo>
-#include <iosfwd>
-
-namespace Kokkos {
-namespace Impl {
-
-class MemoryTracking ;
-
-class MemoryTrackingEntry {
-public:
-  const std::string      label ;
-  const std::type_info & type ;
-  const ptrdiff_t        begin ;
-  const ptrdiff_t        end ;
-private:
-  unsigned m_count ;
-protected:
-
-  MemoryTrackingEntry( const std::string    & arg_label ,
-                       const std::type_info & arg_type ,
-                       const void * const     arg_begin ,
-                       const ptrdiff_t        arg_bytes )
-    : label( arg_label )
-    , type(  arg_type )
-    , begin( reinterpret_cast<ptrdiff_t>( arg_begin ) )
-    , end(   reinterpret_cast<ptrdiff_t>(
-               reinterpret_cast<const unsigned char *>( arg_begin ) + arg_bytes ) )
-    , m_count( 0 )
-    {}
-
-public:
-
-  unsigned count() const { return m_count ; }
-
-  virtual void print( std::ostream & ) const ;
-
-  virtual ~MemoryTrackingEntry();
-
-private:
-
-  MemoryTrackingEntry();
-  MemoryTrackingEntry( const MemoryTrackingEntry & rhs );
-  MemoryTrackingEntry & operator = ( const MemoryTrackingEntry & rhs );
-
-  friend class MemoryTracking ;
-};
-
-
-class MemoryTracking {
-public:
-
-  /** \brief  Track a memory range defined by the entry.
-   *          This entry must be allocated via 'new'.
-   */
-  void insert( MemoryTrackingEntry * entry );
-
-  /** \brief  Decrement the tracked memory range.
-   *          If the count is zero then the entry is deleted
-   *          via the 'delete' operator.
-   */
-  void decrement( const void * ptr );
-
-  /** \brief  Increment the tracking count.  */
-  void increment( const void * ptr );
-
-  /** \brief  Query a tracked memory range. */
-  MemoryTrackingEntry * query( const void * ptr ) const ;
-
-  /** \brief  Call the 'print' method on all entries. */
-  void print( std::ostream & , const std::string & lead ) const ;
-
-  size_t size() const { return m_tracking.size(); }
-
-  template< typename iType >
-  MemoryTracking & operator[]( const iType & i ) const
-    { return *m_tracking[i]; }
-
-  /** \brief Construct with a name for error messages */
-  explicit MemoryTracking( const std::string & space );
-
-  /** \brief  Print memory leak warning for all entries. */
-  ~MemoryTracking();
-
-  /** \brief Query if constructed */
-  bool exists() const { return ! m_tracking_end.empty(); }
-
-private:
-  MemoryTracking();
-  MemoryTracking( const MemoryTracking & );
-  MemoryTracking & operator = ( const MemoryTracking & );
-
-  std::string                        m_space ;
-  std::vector<MemoryTrackingEntry*>  m_tracking ;
-  std::vector<ptrdiff_t>             m_tracking_end ;
-};
-
-} /* namespace Impl */
-} /* namespace Kokkos */
-
-#endif
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_Memory_Fence.hpp b/lib/kokkos/core/src/impl/Kokkos_Memory_Fence.hpp
deleted file mode 100644
index 625f7304e8..0000000000
--- a/lib/kokkos/core/src/impl/Kokkos_Memory_Fence.hpp
+++ /dev/null
@@ -1,72 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_MEMORY_FENCE )
-#define KOKKOS_MEMORY_FENCE
-
-namespace Kokkos {
-
-//----------------------------------------------------------------------------
-
-KOKKOS_FORCEINLINE_FUNCTION
-void memory_fence()
-{
-#if defined( KOKKOS_ATOMICS_USE_CUDA )
-  __threadfence();
-#elif defined( KOKKOS_ATOMICS_USE_GCC )
-  __sync_synchronize();
-#elif defined( KOKKOS_ATOMICS_USE_INTEL )
-  _mm_mfence();
-#elif defined( KOKKOS_ATOMICS_USE_OMP31 )
-  #pragma omp flush
-
-#else
- #error "Error: memory_fence() not defined"
-#endif
-}
-
-} // namespace kokkos
-
-#endif
-
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_PhysicalLayout.hpp b/lib/kokkos/core/src/impl/Kokkos_PhysicalLayout.hpp
deleted file mode 100644
index 0dcb3977a3..0000000000
--- a/lib/kokkos/core/src/impl/Kokkos_PhysicalLayout.hpp
+++ /dev/null
@@ -1,84 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_PHYSICAL_LAYOUT_HPP
-#define KOKKOS_PHYSICAL_LAYOUT_HPP
-
-
-#include <Kokkos_View.hpp>
-namespace Kokkos {
-namespace Impl {
-
-
-
-struct PhysicalLayout {
-  enum LayoutType {Left,Right,Scalar,Error};
-  LayoutType layout_type;
-  int rank;
-  long long int stride[8]; //distance between two neighboring elements in a given dimension
-
-  template< class T , class L , class D , class M >
-  PhysicalLayout( const View<T,L,D,M,ViewDefault> & view )
-    : layout_type( is_same< typename View<T,L,D,M>::array_layout , LayoutLeft  >::value ? Left : (
-                   is_same< typename View<T,L,D,M>::array_layout , LayoutRight >::value ? Right : Error ))
-    , rank( view.Rank )
-    {
-      for(int i=0;i<8;i++) stride[i] = 0;
-      view.stride( stride );
-    }
-  #ifdef KOKKOS_HAVE_CUDA
-  template< class T , class L , class D , class M >
-  PhysicalLayout( const View<T,L,D,M,ViewCudaTexture> & view )
-    : layout_type( is_same< typename View<T,L,D,M>::array_layout , LayoutLeft  >::value ? Left : (
-                   is_same< typename View<T,L,D,M>::array_layout , LayoutRight >::value ? Right : Error ))
-    , rank( view.Rank )
-    {
-      for(int i=0;i<8;i++) stride[i] = 0;
-      view.stride( stride );
-    }
-  #endif
-};
-
-}
-}
-#endif
diff --git a/lib/kokkos/core/src/impl/Kokkos_Serial.cpp b/lib/kokkos/core/src/impl/Kokkos_Serial.cpp
deleted file mode 100644
index 0f46579a44..0000000000
--- a/lib/kokkos/core/src/impl/Kokkos_Serial.cpp
+++ /dev/null
@@ -1,123 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#include <stdlib.h>
-#include <sstream>
-#include <Kokkos_Serial.hpp>
-#include <impl/Kokkos_Traits.hpp>
-#include <impl/Kokkos_Error.hpp>
-
-/*--------------------------------------------------------------------------*/
-
-namespace Kokkos {
-namespace Impl {
-namespace {
-
-struct Sentinel {
-
-  void *   m_scratch ;
-  unsigned m_reduce_end ;
-  unsigned m_shared_end ;
-
-  Sentinel() : m_scratch(0), m_reduce_end(0), m_shared_end(0) {}
-
-  ~Sentinel()
-    {
-      if ( m_scratch ) { free( m_scratch ); }
-      m_scratch = 0 ;
-      m_reduce_end = 0 ;
-      m_shared_end = 0 ;
-    }
-
-  static Sentinel & singleton();
-};
-
-Sentinel & Sentinel::singleton()
-{
-  static Sentinel s ; return s ;
-}
-
-inline
-unsigned align( unsigned n )
-{
-  enum { ALIGN = 0x0100 /* 256 */ , MASK = ALIGN - 1 };
-  return ( n + MASK ) & ~MASK ;
-}
-
-} // namespace
-
-SerialTeamMember::SerialTeamMember( int arg_league_rank
-                                  , int arg_league_size
-                                  , int arg_shared_size
-                                  )
-  : m_space( ((char *) Sentinel::singleton().m_scratch) + Sentinel::singleton().m_reduce_end
-           , arg_shared_size )
-  , m_league_rank( arg_league_rank )
-  , m_league_size( arg_league_size )
-{}
-
-} // namespace Impl
-
-void * Serial::scratch_memory_resize( unsigned reduce_size , unsigned shared_size )
-{
-  static Impl::Sentinel & s = Impl::Sentinel::singleton();
-
-  reduce_size = Impl::align( reduce_size );
-  shared_size = Impl::align( shared_size );
-
-  if ( ( s.m_reduce_end < reduce_size ) ||
-       ( s.m_shared_end < s.m_reduce_end + shared_size ) ) {
-
-    if ( s.m_scratch ) { free( s.m_scratch ); }
-  
-    if ( s.m_reduce_end < reduce_size ) s.m_reduce_end = reduce_size ;
-    if ( s.m_shared_end < s.m_reduce_end + shared_size ) s.m_shared_end = s.m_reduce_end + shared_size ;
-
-    s.m_scratch = malloc( s.m_shared_end );
-  }
-
-  return s.m_scratch ;
-}
-
-} // namespace Kokkos
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_Serial_TaskPolicy.cpp b/lib/kokkos/core/src/impl/Kokkos_Serial_TaskPolicy.cpp
deleted file mode 100644
index f345063ec2..0000000000
--- a/lib/kokkos/core/src/impl/Kokkos_Serial_TaskPolicy.cpp
+++ /dev/null
@@ -1,213 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-// 
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-// 
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-// 
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov) 
-// 
-// ************************************************************************
-//@HEADER
-*/
-
-// Experimental unified task-data parallel manycore LDRD
-
-#include <stdlib.h>
-#include <stdexcept>
-#include <iostream>
-#include <sstream>
-#include <string>
-
-#include <impl/Kokkos_Serial_TaskPolicy.hpp>
-
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-typedef TaskMember<  Kokkos::Serial > Task ;
-typedef TaskManager< Kokkos::Serial > Mgr ;
-
-Mgr s_task_manager ;
-
-Mgr::TaskManager()
-  : m_ready(0)
-  , m_denied( reinterpret_cast<Task*>( ~((unsigned long)0) ) )
-{}
-
-void Mgr::assign( Task ** const lhs , Task * const rhs )
-{
-  if ( *lhs ) {
-    const int count = --((**lhs).m_ref_count);
-
-    if ( 0 == count ) {
-      // Reference count at zero, delete it
-
-     // Should only be deallocating a completed task
-      if ( (**lhs).m_state != Task::STATE_COMPLETE ) {
-        throw std::runtime_error(
-          std::string("Kokkos::Impl::TaskManager<Kokkos::Serial>::decrement ERROR: not STATE_COMPLETE") );
-      }
-
-      // A completed task should not have dependences...
-      if ( (**lhs).m_state == Task::STATE_COMPLETE ) {
-        for ( int i = 0 ; i < MAX_DEPENDENCE ; ++i ) {
-          if ( (**lhs).m_dep[i] ) {
-            throw std::runtime_error(
-              std::string("Kokkos::Impl::TaskManager<Kokkos::Serial>::decrement ERROR: STATE_COMPLETE has dependences") );
-          }
-        }
-      }
-
-      // Get deletion function and apply it
-      const Task::function_type d = (**lhs).m_dealloc ;
-
-      (*d)( *lhs );
-    }
-    else if ( count <= 0 ) {
-      throw std::runtime_error(std::string("Kokkos::Impl::TaskManager<Kokkos::Serial>::assign ERROR: reference counting") );
-    }
-  }
-
-  if ( rhs ) { ++( rhs->m_ref_count ); }
-
-  *lhs = rhs ;
-}
-
-void Mgr::verify_set_dependence( Task * t , int n )
-{
-  // Must be either constructing for original spawn or executing for a respawn.
-
-  if ( Task::STATE_CONSTRUCTING != t->m_state &&
-       Task::STATE_EXECUTING    != t->m_state ) {
-    throw std::runtime_error(std::string("Kokkos::Impl::TaskManager<Kokkos::Serial> spawn or respawn state error"));
-  }
-
-  if ( MAX_DEPENDENCE <= n ) {
-    throw std::runtime_error(std::string("Kokkos::Impl::TaskManager<Kokkos::Serial> spawn or respawn dependence count error"));
-  }
-}
-
-void Mgr::schedule( Task * t )
-{
-  // Must not be in a dependence linked list:  0 == t->m_next
-
-  if ( 0 != t->m_next ) {
-    throw std::runtime_error(std::string("Kokkos::Impl::Task spawn or respawn state error"));
-  }
-
-  // Is waiting for execution
-
-  t->m_state = Task::STATE_WAITING ;
-
-  // Insert this task into another dependence that is not complete
-
-  int i = 0 ;
-  for ( ; i < MAX_DEPENDENCE ; ++i ) {
-    Task * const y = t->m_dep[i] ;
-    if ( y && m_denied != ( t->m_next = y->m_wait ) ) {
-      y->m_wait = t ; // CAS( & y->m_wait , m_next , this );
-      break ;
-    }
-  }
-  if ( i == MAX_DEPENDENCE ) {
-    // All dependences are complete, insert into the ready list
-    t->m_next = m_ready ;
-    m_ready = t ; // CAS( & s_ready , m_next = s_ready , this );
-  }
-}
-
-void Mgr::wait( Task * )
-{
-  while ( m_ready ) {
-
-    // Remove this task from the ready list
-
-    // Task * task ;
-    // while ( ! CAS( & s_ready , task = s_ready , s_ready->m_next ) );
-
-    Task * const task = m_ready ;
-    m_ready = task->m_next ;
-
-    task->m_next = 0 ;
-
-    // precondition: task->m_state = STATE_WAITING
-    // precondition: task->m_dep[i]->m_state == STATE_COMPLETE  for all i
-    // precondition: does not exist T such that T->m_wait = task
-    // precondition: does not exist T such that T->m_next = task
-
-    task->m_state = Task::STATE_EXECUTING ;
-
-    (*task->m_apply)( task );
-
-    if ( task->m_state == Task::STATE_EXECUTING ) {
-      // task did not respawn itself
-      task->m_state = Task::STATE_COMPLETE ;
-
-      // release dependences:
-      for ( int i = 0 ; i < MAX_DEPENDENCE ; ++i ) {
-        assign( & task->m_dep[i] , 0 );
-      }
-
-      // Stop other tasks from adding themselves to 'task->m_wait' ;
-
-      Task * x ;
-      // CAS( & task->m_wait , x = task->m_wait , s_denied );
-      x = task->m_wait ; task->m_wait = (Task*) m_denied ;
-
-      // update tasks waiting on this task
-      while ( x ) {
-        Task * const next = x->m_next ;
-
-        x->m_next = 0 ;
-
-        schedule( x );
-
-        x = next ;
-      }
-    }
-  }
-}
-
-} // namespace Impl
-} // namespace Kokkos
-
-namespace Kokkos {
-
-TaskPolicy< Kokkos::Serial >::TaskPolicy()
-  : m_task_manager( Impl::s_task_manager )
-{}
-
-} // namespace Kokkos
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_Serial_TaskPolicy.hpp b/lib/kokkos/core/src/impl/Kokkos_Serial_TaskPolicy.hpp
deleted file mode 100644
index 7b3c4ec6e2..0000000000
--- a/lib/kokkos/core/src/impl/Kokkos_Serial_TaskPolicy.hpp
+++ /dev/null
@@ -1,648 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-// 
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-// 
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-// 
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov) 
-// 
-// ************************************************************************
-//@HEADER
-*/
-
-// Experimental unified task-data parallel manycore LDRD
-
-#ifndef KOKKOS_SERIAL_TASKPOLICY_HPP
-#define KOKKOS_SERIAL_TASKPOLICY_HPP
-
-#include <string>
-#include <typeinfo>
-#include <stdexcept>
-
-#include <Kokkos_Serial.hpp>
-#include <Kokkos_TaskPolicy.hpp>
-#include <Kokkos_View.hpp>
-
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-template<>
-class TaskMember< Kokkos::Serial , void , void >
-{
-public:
-
-  friend class TaskManager< Kokkos::Serial > ;
-
-  enum { MAX_DEPENDENCE = 13 };
-
-  /**\brief  States of a task */
-  enum { STATE_CONSTRUCTING = 0 , STATE_WAITING = 1 , STATE_EXECUTING = 2 , STATE_COMPLETE = 4 };
-
-  /**\brief  Base dependence count when a task is allocated.
-   *         A separate dependence array is allocated when the number
-   *         of dependences exceeds this count.
-   */
-
-  typedef void (* function_type)( TaskMember * );
-
-  const std::type_info & m_typeid ;
-  const function_type    m_dealloc ;
-  const function_type    m_apply ;
-
-private:
-
-  int            m_state ;
-  int            m_ref_count ; ///< Reference count
-  TaskMember   * m_wait ;      ///< Linked list of tasks waiting on this task.
-  TaskMember   * m_next ;      ///< This task is a member of a linked list of
-                               ///< tasks waiting on another task.
-  TaskMember   * m_dep[ MAX_DEPENDENCE ]; ///< Dependences of this task
-
-  TaskMember( const TaskMember & );
-  TaskMember & operator = ( const TaskMember & );
-
-protected :
-
-  inline
-  TaskMember( const function_type    arg_dealloc
-            , const function_type    arg_apply
-            , const std::type_info & arg_type = typeid(void)
-            )
-    : m_typeid(  arg_type )
-    , m_dealloc( arg_dealloc )
-    , m_apply(   arg_apply )
-    , m_state( STATE_CONSTRUCTING )
-    , m_ref_count(0)
-    , m_wait(0)
-    , m_next(0)
-    { for ( int i = 0 ; i < MAX_DEPENDENCE ; ++i ) m_dep[i] = 0 ; }
-
-public:
-
-  template < class DerivedTaskMember >
-  static
-  void deallocate( TaskMember * t )
-    { delete static_cast< DerivedTaskMember * >( t ); }
-
-  inline static
-  TaskMember * verify_type( TaskMember * t ) { return t ; }
-
-  typedef FutureValueTypeIsVoidError get_result_type ;
-
-  get_result_type get() const { return get_result_type() ; }
-
-  inline
-  TaskMember * get_dependence( int i ) const
-    { return ( STATE_EXECUTING == m_state && 0 <= i && i < MAX_DEPENDENCE ) ? m_dep[i] : (TaskMember*) 0 ; }
-
-  inline
-  int get_dependence() const
-    {
-      int i = 0 ;
-      if ( STATE_EXECUTING == m_state ) { for ( ; i < MAX_DEPENDENCE && m_dep[i] != 0 ; ++i ); }
-      return i ;
-    }
-};
-
-//----------------------------------------------------------------------------
-
-template<>
-class TaskManager< Kokkos::Serial >
-{
-public:
-
-  typedef TaskMember< Kokkos::Serial > task_root_type ;
-
-  enum { MAX_DEPENDENCE = task_root_type::MAX_DEPENDENCE };
-
-  void schedule( task_root_type * );
-
-  static void verify_set_dependence( task_root_type * , int );
-
-  static void assign( task_root_type ** const , task_root_type * );
-
-  void wait( task_root_type * );
-
-  TaskManager();
-  TaskManager( const TaskManager & );
-  TaskManager & operator = ( const TaskManager & );
-
-
-  template< class A1 , class A2 >
-  void wait( const Future<A1,A2> & future ) { wait( future.m_task ); }
-
-  template< class A1 , class A2 >
-  void set_dependence( task_root_type * t
-                     , const Future<A1,A2> * const dep
-                     , typename Impl::enable_if
-                        < Impl::is_same< typename Future<A1,A2>::execution_space , Kokkos::Serial >::value
-                        , const int >::type n
-                      )
-    {
-      verify_set_dependence( t , n );
-      int i = 0 ;
-      for ( ; i < n ; ++i ) assign( & t->m_dep[i] , dep[i].m_task );
-      for ( ; i < MAX_DEPENDENCE ; ++i ) assign( & t->m_dep[i] , 0 );
-    }
-
-private:
-
-  task_root_type * m_ready ;
-  task_root_type * const m_denied ;
-
-};
-
-} /* namespace Impl */
-} /* namespace Kokkos */
-
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-template < class ResultType >
-class TaskMember< Kokkos::Serial , ResultType , void > : public TaskMember< Kokkos::Serial >
-{
-private:
-
-protected:
-
-  typedef TaskMember< Kokkos::Serial >::function_type  function_type ;
-
-  inline
-  TaskMember( const function_type    arg_dealloc
-            , const function_type    arg_apply
-            )
-    : TaskMember< Kokkos::Serial >( arg_dealloc , arg_apply , typeid(ResultType) )
-    , m_result()
-    {}
-
-public:
-
-  ResultType  m_result ;
-
-  inline static
-  TaskMember *
-  verify_type( TaskMember< Kokkos::Serial > * t )
-    {
-      if ( t != 0 && t->m_typeid != typeid(ResultType) ) {
-        throw std::runtime_error( std::string("Kokkos::Future bad cast for result type"));
-      }
-      return static_cast< TaskMember *>( t );
-    }
-
-  typedef const ResultType & get_result_type ;
-
-  inline
-  get_result_type get() const { return m_result ; }
-};
-
-//----------------------------------------------------------------------------
-
-template< class ResultType , class FunctorType >
-class TaskMember< Kokkos::Serial , ResultType , FunctorType >
-  : public TaskMember< Kokkos::Serial , ResultType >
-  , public FunctorType
-{
-private:
-
-  typedef TaskMember< Kokkos::Serial >              member_root_type ;
-  typedef TaskMember< Kokkos::Serial , ResultType > member_base_type ;
-
-  static
-  void apply( member_root_type * t )
-    {
-      member_base_type * m = static_cast< member_base_type * >(t);
-      static_cast< TaskMember * >(m)->FunctorType::apply( m->m_result );
-    }
-
-protected:
-
-  inline 
-  TaskMember( const typename member_root_type::function_type  arg_dealloc
-            , const typename member_root_type::function_type  arg_apply
-            , const FunctorType &  arg_functor
-            )
-    : member_base_type( arg_dealloc , arg_apply )
-    , FunctorType( arg_functor )
-    {}
-
-public:
-
-  inline 
-  TaskMember( const FunctorType &  arg_functor )
-    : member_base_type( & member_root_type::template deallocate< TaskMember >
-                      , & TaskMember::apply )
-    , FunctorType( arg_functor )
-    {}
-};
-
-//----------------------------------------------------------------------------
-
-template< class FunctorType >
-class TaskMember< Kokkos::Serial , void , FunctorType >
-  : public TaskMember< Kokkos::Serial >
-  , public FunctorType
-{
-private:
-
-  typedef TaskMember< Kokkos::Serial > member_root_type ;
-
-  static
-  void apply( member_root_type * t )
-    { static_cast< TaskMember * >(t)->FunctorType::apply(); }
-
-protected:
-
-  inline 
-  TaskMember( const typename member_root_type::function_type  arg_dealloc
-            , const typename member_root_type::function_type  arg_apply
-            , const FunctorType &  arg_functor
-            )
-    : member_root_type( arg_dealloc , arg_apply )
-    , FunctorType( arg_functor )
-    {}
-
-public:
-
-  inline 
-  TaskMember( const FunctorType &  arg_functor )
-    : member_root_type( & member_root_type::template deallocate< TaskMember >
-                      , & TaskMember::apply )
-    , FunctorType( arg_functor )
-    {}
-};
-
-} /* namespace Impl */
-} /* namespace Kokkos */
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-
-//----------------------------------------------------------------------------
-
-template<>
-class TaskPolicy< Impl::TaskDepends< Kokkos::Serial > >
-{
-public:
-
-  typedef Kokkos::Serial execution_space ;
-
-private:
-
-  enum { MAX_DEPENDENCE = Impl::TaskMember< execution_space >::MAX_DEPENDENCE };
-
-  Kokkos::Impl::TaskManager< execution_space >  & m_task_manager ;
-  Kokkos::Future< execution_space >               m_depends[ MAX_DEPENDENCE ];
-
-  TaskPolicy();
-  TaskPolicy & operator = ( const TaskPolicy & );
-
-public:
-
-  template< typename A1 , typename A2 >
-  TaskPolicy( Kokkos::Impl::TaskManager< execution_space > & manager
-            , const size_t n
-            , const Future< A1 , A2 > * const dep )
-    : m_task_manager( manager )
-    {
-      int i = 0 ;
-      for ( ; i < n ; ++i ) m_depends[i] = dep[i] ;
-      for ( ; i < MAX_DEPENDENCE ; ++i ) m_depends[i] = Future< execution_space >();
-    }
-
-  // Spawn a serial task:
-  template< class FunctorType , class ValueType >
-  Future< ValueType , execution_space >
-  spawn( const FunctorType & functor ) const
-    {
-      // Allocate a copy functor and insert into queue
-      typedef Impl::TaskMember< execution_space , typename FunctorType::value_type , FunctorType > member_type ;
-      member_type * m = new member_type( functor );
-      m_task_manager.set_dependence( m , m_depends );
-      m_task_manager.schedule( m );
-      return Future< ValueType , execution_space >( m );
-    }
-
-  // Construct a task policy for foreach-range tasks:
-  // spawn( task_policy.depends(N,d).foreach(RangePolicy) , functor );
-  // spawn( task_policy.foreach(RangePolicy) , functor );
-  template< class ExecPolicy >
-  TaskPolicy< Impl::TaskForEach< ExecPolicy > >
-  foreach( const ExecPolicy & arg_policy )
-    { return TaskPolicy< Impl::TaskForEach< ExecPolicy > >( m_task_manager , arg_policy , m_depends ); }
-
-  // Construct a task policy for reduce-range tasks:
-  template< class ExecPolicy >
-  TaskPolicy< Impl::TaskForEach< ExecPolicy > >
-  reduce( const ExecPolicy & arg_policy )
-    { return TaskPolicy< Impl::TaskReduce< ExecPolicy > >( m_task_manager , arg_policy , m_depends ); }
-};
-
-//----------------------------------------------------------------------------
-
-template<>
-class TaskPolicy< Kokkos::Serial >
-{
-public:
-
-  typedef Kokkos::Serial execution_space ;
-
-private:
-
-  typedef Impl::TaskMember< execution_space , void , void > task_base_type ;
-
-  Kokkos::Impl::TaskManager< execution_space > & m_task_manager ;
-
-  template< class FunctorType >
-  static
-  void apply( task_base_type * t )
-    {
-      typedef Impl::TaskMember< execution_space , typename FunctorType::value_type , FunctorType >  member_type ;
-      static_cast< member_type * >(t)->FunctorType::apply();
-    }
-
-  TaskPolicy & operator = ( const TaskPolicy & );
-
-public:
-
-  TaskPolicy();
-  TaskPolicy( const TaskPolicy & rhs )
-    : m_task_manager( rhs.m_task_manager ) {}
-
-  // Requires:
-  // class DerivedMemberType : public TaskMember< execution_space , typename FunctorType::value_type , FunctorType > ...
-  template< class FunctorType >
-  Future< void , execution_space >
-  get_dependence( const FunctorType * task_functor , int i ) const
-    {
-      typedef const Impl::TaskMember< execution_space , typename FunctorType::value_type , FunctorType >  member_type ;
-      return Future<void,execution_space>( static_cast< member_type * >(task_functor)->task_base_type::get_dependence(i) );
-    }
-
-  template< class FunctorType >
-  int get_dependence( const FunctorType * task_functor ) const
-    {
-      typedef const Impl::TaskMember< execution_space , typename FunctorType::value_type , FunctorType >  member_type ;
-      return static_cast< member_type * >(task_functor)->task_base_type::get_dependence();
-    }
-
-  template< class A1 , class A2 >
-  void wait( const Future<A1,A2> & future ) const { m_task_manager.wait( future ); }
-
-  template< class FunctorType , class A1 , class A2 >
-  void respawn( FunctorType * task_functor
-              , const Future<A1,A2> * const dep
-              , typename Impl::enable_if
-                  < Impl::is_same< typename Future<A1,A2>::execution_space , execution_space >::value
-                  , const int
-                  >::type n
-              ) const
-    {
-      typedef Impl::TaskMember< execution_space , typename FunctorType::value_type , FunctorType >  member_type ;
-      m_task_manager.set_dependence( static_cast< member_type * >( task_functor ) , dep , n );
-      m_task_manager.schedule( static_cast< member_type * >( task_functor ) );
-    }
-
-  // Allocate a copy functor and insert into queue
-  template< class FunctorType >
-  Future< typename FunctorType::value_type , execution_space >
-  spawn( const FunctorType & functor ) const
-    {
-      typedef typename FunctorType::value_type value_type ;
-      typedef Impl::TaskMember< execution_space , value_type , FunctorType >  member_type ;
-      member_type * m = new member_type( functor );
-      m_task_manager.schedule( m );
-      return Future< value_type , execution_space >( m );
-    }
-
-  // Construct a task policy with dependences:
-  // spawn( task_policy.depends(N,d) , functor );
-  template< class A1 , class A2 >
-  TaskPolicy< Impl::TaskDepends< execution_space > >
-  depends( const Future< A1 , A2 > * const d
-         , typename Impl::enable_if<
-             ( Impl::is_same< typename Future<A1,A2>::execution_space , execution_space >::value
-             ), const int >::type n 
-         )
-    { return TaskPolicy< Impl::TaskDepends< execution_space > >( m_task_manager , n , d ); }
-
-  // Construct a task policy for foreach-range tasks:
-  // spawn( task_policy.depends(N,d).foreach(RangePolicy) , functor );
-  // spawn( task_policy.foreach(RangePolicy) , functor );
-  template< class ExecPolicy >
-  TaskPolicy< Impl::TaskForEach< ExecPolicy > >
-  foreach( const ExecPolicy & arg_policy )
-    { return TaskPolicy< Impl::TaskForEach< ExecPolicy > >( m_task_manager , arg_policy ); }
-
-  // Construct a task policy for reduce-range tasks:
-  template< class ExecPolicy >
-  TaskPolicy< Impl::TaskReduce< ExecPolicy > >
-  reduce( const ExecPolicy & arg_policy )
-    { return TaskPolicy< Impl::TaskReduce< ExecPolicy > >( m_task_manager , arg_policy ); }
-};
-
-//----------------------------------------------------------------------------
-
-template< typename IntType , unsigned P >
-class TaskPolicy< Impl::TaskForEach< Kokkos::RangePolicy< Kokkos::Serial , void , IntType , P >  >  >
-{
-public:
-
-  typedef Kokkos::Serial execution_space ;
-
-private:
-
-  typedef RangePolicy< execution_space , void , IntType , P > range_policy ;
-  typedef Impl::TaskManager< execution_space >  task_manager ;
-  typedef Impl::TaskMember<  execution_space >  task_root_type ;
-
-  task_manager & m_task_manager ;
-  range_policy   m_range_policy ;
-
-  // ForEach task
-  template< class FunctorType >
-  class member_type : public Impl::TaskMember< Kokkos::Serial , void , FunctorType >
-  {
-  private:
-
-    typedef Impl::TaskMember< Kokkos::Serial , void , FunctorType >    task_base_type ;
-
-    range_policy  m_policy ;
-
-    static
-    void apply( task_root_type * t )
-      {
-        range_policy const & r  = static_cast< member_type * >( static_cast< task_base_type * >( t ) )->m_policy ;
-        FunctorType        & f  = * static_cast< FunctorType * >( static_cast< task_base_type * >( t ) );
-        FunctorType  const & cf = f ;
-
-        const IntType e = r.end();
-        for ( IntType i = r.begin() ; i < e ; ++i ) { cf(i); }
-        f.apply();
-      }
-
-  public:
-
-    member_type( const FunctorType  & arg_func 
-               , const range_policy & arg_policy
-               )
-      : task_base_type( & task_base_type::template deallocate< member_type >
-                      , & member_type::apply
-                      , arg_func
-                      )
-      , m_policy( arg_policy )
-      {}
-  };
-
-
-  TaskPolicy();
-  TaskPolicy & operator = ( const TaskPolicy & );
-
-public:
-
-  TaskPolicy( task_manager & manager , const range_policy & policy )
-    : m_task_manager( manager )
-    , m_range_policy( policy )
-    {}
-
-  template< class FunctorType , class ValueType >
-  Future< ValueType , execution_space >
-  spawn( const FunctorType & functor ) const
-    {
-      typedef Future< ValueType , execution_space > future_type ;
-
-      // Allocate a copy functor and insert into queue
-
-      task_root_type * const t = new member_type< FunctorType >( functor , m_range_policy );
-
-      m_task_manager.schedule( t );
-
-      return future_type( t );
-    }
-};
-
-//----------------------------------------------------------------------------
-
-template< typename IntType , unsigned P >
-class TaskPolicy< Impl::TaskReduce< Kokkos::RangePolicy< Kokkos::Serial , void , IntType , P >  >  >
-{
-public:
-
-  typedef Kokkos::Serial execution_space ;
-
-private:
-
-  typedef RangePolicy< execution_space , void , IntType , P >  range_policy ;
-  typedef Impl::TaskManager< execution_space >  task_manager ;
-  typedef Impl::TaskMember<  execution_space >  task_root_type ;
-
-  task_manager & m_task_manager ;
-  range_policy   m_range_policy ;
-
-  // ForEach task
-  template< class FunctorType >
-  class member_type : public Impl::TaskMember< Kokkos::Serial , typename FunctorType::value_type , FunctorType >
-  {
-  private:
-    typedef typename FunctorType::value_type value_type ;
-
-    typedef Impl::TaskMember< Kokkos::Serial , value_type , FunctorType >    task_base_type ;
-    typedef Impl::TaskMember< Kokkos::Serial , value_type >    task_value_type ;
-
-    range_policy  m_policy ;
-
-    static
-    void apply( task_root_type * t )
-      {
-        task_base_type     & b  = * static_cast< task_base_type * >( t );
-        range_policy const & r  = static_cast< member_type & >( b ).m_policy ;
-        FunctorType        & f  = static_cast< FunctorType & >( b );
-        FunctorType  const & cf = f ;
-
-        cf.init( b.m_result );
-        const IntType e = r.end();
-        for ( IntType i = r.begin() ; i < e ; ++i ) { cf(i,b.m_result); }
-        f.apply( b.m_result );
-      }
-
-  public:
-
-    member_type( const FunctorType  & arg_func 
-               , const range_policy & arg_policy
-               )
-      : task_base_type( & task_base_type::template deallocate< member_type >
-                      , & member_type::apply
-                      , arg_func
-                      )
-      , m_policy( arg_policy )
-      {}
-  };
-
-  TaskPolicy();
-  TaskPolicy & operator = ( const TaskPolicy & );
-
-public:
-
-  TaskPolicy( task_manager & manager , const range_policy & policy )
-    : m_task_manager( manager )
-    , m_range_policy( policy )
-    {}
-
-  template< class FunctorType >
-  Future< typename FunctorType::value_type , execution_space >
-  spawn( const FunctorType & functor ) const
-    {
-      typedef Future< typename FunctorType::value_type , execution_space > future_type ;
-
-      // Allocate a copy functor and insert into queue
-
-      task_root_type * const t = new member_type<FunctorType>( functor , m_range_policy );
-
-      m_task_manager.schedule( t );
-
-      return future_type( t );
-    }
-};
-
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-
-#endif /* #define KOKKOS_SERIAL_TASK_HPP */
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_Shape.cpp b/lib/kokkos/core/src/impl/Kokkos_Shape.cpp
deleted file mode 100644
index 062946b39c..0000000000
--- a/lib/kokkos/core/src/impl/Kokkos_Shape.cpp
+++ /dev/null
@@ -1,178 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-// 
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-// 
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-// 
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov) 
-// 
-// ************************************************************************
-//@HEADER
-*/
-
-
-#include <sstream>
-#include <impl/Kokkos_Error.hpp>
-#include <impl/Kokkos_Shape.hpp>
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-void assert_counts_are_equal_throw(
-  const size_t x_count ,
-  const size_t y_count )
-{
-  std::ostringstream msg ;
-
-  msg << "Kokkos::Impl::assert_counts_are_equal_throw( "
-      << x_count << " != " << y_count << " )" ;
-
-  throw_runtime_exception( msg.str() );
-}
-
-void assert_shapes_are_equal_throw(
-  const unsigned x_scalar_size ,
-  const unsigned x_rank ,
-  const size_t   x_N0 , const unsigned x_N1 ,
-  const unsigned x_N2 , const unsigned x_N3 ,
-  const unsigned x_N4 , const unsigned x_N5 ,
-  const unsigned x_N6 , const unsigned x_N7 ,
-
-  const unsigned y_scalar_size ,
-  const unsigned y_rank ,
-  const size_t   y_N0 , const unsigned y_N1 ,
-  const unsigned y_N2 , const unsigned y_N3 ,
-  const unsigned y_N4 , const unsigned y_N5 ,
-  const unsigned y_N6 , const unsigned y_N7 )
-{
-  std::ostringstream msg ;
-
-  msg << "Kokkos::Impl::assert_shape_are_equal_throw( {"
-      << " scalar_size(" << x_scalar_size
-      << ") rank(" << x_rank
-      << ") dimension(" ;
-  if ( 0 < x_rank ) { msg << " " << x_N0 ; }
-  if ( 1 < x_rank ) { msg << " " << x_N1 ; }
-  if ( 2 < x_rank ) { msg << " " << x_N2 ; }
-  if ( 3 < x_rank ) { msg << " " << x_N3 ; }
-  if ( 4 < x_rank ) { msg << " " << x_N4 ; }
-  if ( 5 < x_rank ) { msg << " " << x_N5 ; }
-  if ( 6 < x_rank ) { msg << " " << x_N6 ; }
-  if ( 7 < x_rank ) { msg << " " << x_N7 ; }
-  msg << " ) } != { "
-      << " scalar_size(" << y_scalar_size
-      << ") rank(" << y_rank
-      << ") dimension(" ;
-  if ( 0 < y_rank ) { msg << " " << y_N0 ; }
-  if ( 1 < y_rank ) { msg << " " << y_N1 ; }
-  if ( 2 < y_rank ) { msg << " " << y_N2 ; }
-  if ( 3 < y_rank ) { msg << " " << y_N3 ; }
-  if ( 4 < y_rank ) { msg << " " << y_N4 ; }
-  if ( 5 < y_rank ) { msg << " " << y_N5 ; }
-  if ( 6 < y_rank ) { msg << " " << y_N6 ; }
-  if ( 7 < y_rank ) { msg << " " << y_N7 ; }
-  msg << " ) } )" ;
-
-  throw_runtime_exception( msg.str() );
-}
-
-void AssertShapeBoundsAbort< Kokkos::HostSpace >::apply(
-  const size_t rank ,
-  const size_t n0 , const size_t n1 , 
-  const size_t n2 , const size_t n3 ,
-  const size_t n4 , const size_t n5 ,
-  const size_t n6 , const size_t n7 ,
-
-  const size_t arg_rank ,
-  const size_t i0 , const size_t i1 ,
-  const size_t i2 , const size_t i3 ,
-  const size_t i4 , const size_t i5 ,
-  const size_t i6 , const size_t i7 )
-{
-  std::ostringstream msg ;
-  msg << "Kokkos::Impl::AssertShapeBoundsAbort( shape = {" ;
-  if ( 0 < rank ) { msg << " " << n0 ; }
-  if ( 1 < rank ) { msg << " " << n1 ; }
-  if ( 2 < rank ) { msg << " " << n2 ; }
-  if ( 3 < rank ) { msg << " " << n3 ; }
-  if ( 4 < rank ) { msg << " " << n4 ; }
-  if ( 5 < rank ) { msg << " " << n5 ; }
-  if ( 6 < rank ) { msg << " " << n6 ; }
-  if ( 7 < rank ) { msg << " " << n7 ; }
-  msg << " } index = {" ;
-  if ( 0 < arg_rank ) { msg << " " << i0 ; }
-  if ( 1 < arg_rank ) { msg << " " << i1 ; }
-  if ( 2 < arg_rank ) { msg << " " << i2 ; }
-  if ( 3 < arg_rank ) { msg << " " << i3 ; }
-  if ( 4 < arg_rank ) { msg << " " << i4 ; }
-  if ( 5 < arg_rank ) { msg << " " << i5 ; }
-  if ( 6 < arg_rank ) { msg << " " << i6 ; }
-  if ( 7 < arg_rank ) { msg << " " << i7 ; }
-  msg << " } )" ;
-
-  throw_runtime_exception( msg.str() );
-}
-
-void assert_shape_effective_rank1_at_leastN_throw(
-  const size_t x_rank , const size_t x_N0 ,
-  const size_t x_N1 ,   const size_t x_N2 ,
-  const size_t x_N3 ,   const size_t x_N4 ,
-  const size_t x_N5 ,   const size_t x_N6 ,
-  const size_t x_N7 ,
-  const size_t N0 )
-{
-  std::ostringstream msg ;
-
-  msg << "Kokkos::Impl::assert_shape_effective_rank1_at_leastN_throw( shape = {" ;
-  if ( 0 < x_rank ) { msg << " " << x_N0 ; }
-  if ( 1 < x_rank ) { msg << " " << x_N1 ; }
-  if ( 2 < x_rank ) { msg << " " << x_N2 ; }
-  if ( 3 < x_rank ) { msg << " " << x_N3 ; }
-  if ( 4 < x_rank ) { msg << " " << x_N4 ; }
-  if ( 5 < x_rank ) { msg << " " << x_N5 ; }
-  if ( 6 < x_rank ) { msg << " " << x_N6 ; }
-  if ( 7 < x_rank ) { msg << " " << x_N7 ; }
-  msg << " } N = " << N0 << " )" ;
-
-  throw_runtime_exception( msg.str() );
-}
-
-
-
-}
-}
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_Shape.hpp b/lib/kokkos/core/src/impl/Kokkos_Shape.hpp
deleted file mode 100644
index 677bacd55f..0000000000
--- a/lib/kokkos/core/src/impl/Kokkos_Shape.hpp
+++ /dev/null
@@ -1,895 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_SHAPE_HPP
-#define KOKKOS_SHAPE_HPP
-
-#include <typeinfo>
-#include <utility>
-#include <Kokkos_Macros.hpp>
-#include <Kokkos_Layout.hpp>
-#include <impl/Kokkos_Traits.hpp>
-#include <impl/Kokkos_StaticAssert.hpp>
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-//----------------------------------------------------------------------------
-/** \brief  The shape of a Kokkos with dynamic and static dimensions.
- *          Dynamic dimensions are member values and static dimensions are
- *          'static const' values.
- *
- *  The upper bound on the array rank is eight.
- */
-template< unsigned ScalarSize ,
-          unsigned Rank ,
-          unsigned s0  = 1 ,
-          unsigned s1  = 1 ,
-          unsigned s2  = 1 ,
-          unsigned s3  = 1 ,
-          unsigned s4  = 1 ,
-          unsigned s5  = 1 ,
-          unsigned s6  = 1 ,
-          unsigned s7  = 1 >
-struct Shape ;
-
-template< class ShapeType , class Layout >
-struct ShapeMap ;
-
-//----------------------------------------------------------------------------
-/** \brief  Shape equality if the value type, layout, and dimensions
- *          are equal.
- */
-template< unsigned xSize , unsigned xRank ,
-          unsigned xN0 , unsigned xN1 , unsigned xN2 , unsigned xN3 ,
-          unsigned xN4 , unsigned xN5 , unsigned xN6 , unsigned xN7 ,
-
-          unsigned ySize , unsigned yRank ,
-          unsigned yN0 , unsigned yN1 , unsigned yN2 , unsigned yN3 ,
-          unsigned yN4 , unsigned yN5 , unsigned yN6 , unsigned yN7 >
-KOKKOS_INLINE_FUNCTION
-bool operator == ( const Shape<xSize,xRank,xN0,xN1,xN2,xN3,xN4,xN5,xN6,xN7> & x ,
-                   const Shape<ySize,yRank,yN0,yN1,yN2,yN3,yN4,yN5,yN6,yN7> & y )
-{
-  enum { same_size = xSize == ySize };
-  enum { same_rank = xRank == yRank };
-
-  return same_size && same_rank &&
-         size_t( x.N0 )   == size_t( y.N0 ) &&
-         unsigned( x.N1 ) == unsigned( y.N1 ) &&
-         unsigned( x.N2 ) == unsigned( y.N2 ) &&
-         unsigned( x.N3 ) == unsigned( y.N3 ) &&
-         unsigned( x.N4 ) == unsigned( y.N4 ) &&
-         unsigned( x.N5 ) == unsigned( y.N5 ) &&
-         unsigned( x.N6 ) == unsigned( y.N6 ) &&
-         unsigned( x.N7 ) == unsigned( y.N7 ) ;
-}
-
-template< unsigned xSize , unsigned xRank ,
-          unsigned xN0 , unsigned xN1 , unsigned xN2 , unsigned xN3 ,
-          unsigned xN4 , unsigned xN5 , unsigned xN6 , unsigned xN7 ,
-
-          unsigned ySize ,unsigned yRank ,
-          unsigned yN0 , unsigned yN1 , unsigned yN2 , unsigned yN3 ,
-          unsigned yN4 , unsigned yN5 , unsigned yN6 , unsigned yN7 >
-KOKKOS_INLINE_FUNCTION
-bool operator != ( const Shape<xSize,xRank,xN0,xN1,xN2,xN3,xN4,xN5,xN6,xN7> & x ,
-                   const Shape<ySize,yRank,yN0,yN1,yN2,yN3,yN4,yN5,yN6,yN7> & y )
-{ return ! operator == ( x , y ); }
-
-//----------------------------------------------------------------------------
-
-void assert_counts_are_equal_throw(
-  const size_t x_count ,
-  const size_t y_count );
-
-inline
-void assert_counts_are_equal(
-  const size_t x_count ,
-  const size_t y_count )
-{
-  if ( x_count != y_count ) {
-    assert_counts_are_equal_throw( x_count , y_count );
-  }
-}
-
-void assert_shapes_are_equal_throw(
-  const unsigned x_scalar_size ,
-  const unsigned x_rank ,
-  const size_t   x_N0 , const unsigned x_N1 ,
-  const unsigned x_N2 , const unsigned x_N3 ,
-  const unsigned x_N4 , const unsigned x_N5 ,
-  const unsigned x_N6 , const unsigned x_N7 ,
-
-  const unsigned y_scalar_size ,
-  const unsigned y_rank ,
-  const size_t   y_N0 , const unsigned y_N1 ,
-  const unsigned y_N2 , const unsigned y_N3 ,
-  const unsigned y_N4 , const unsigned y_N5 ,
-  const unsigned y_N6 , const unsigned y_N7 );
-
-template< unsigned xSize , unsigned xRank ,
-          unsigned xN0 , unsigned xN1 , unsigned xN2 , unsigned xN3 ,
-          unsigned xN4 , unsigned xN5 , unsigned xN6 , unsigned xN7 ,
-
-          unsigned ySize , unsigned yRank ,
-          unsigned yN0 , unsigned yN1 , unsigned yN2 , unsigned yN3 ,
-          unsigned yN4 , unsigned yN5 , unsigned yN6 , unsigned yN7 >
-inline
-void assert_shapes_are_equal(
-  const Shape<xSize,xRank,xN0,xN1,xN2,xN3,xN4,xN5,xN6,xN7> & x ,
-  const Shape<ySize,yRank,yN0,yN1,yN2,yN3,yN4,yN5,yN6,yN7> & y )
-{
-  typedef Shape<xSize,xRank,xN0,xN1,xN2,xN3,xN4,xN5,xN6,xN7> x_type ;
-  typedef Shape<ySize,yRank,yN0,yN1,yN2,yN3,yN4,yN5,yN6,yN7> y_type ;
-
-  if ( x != y ) {
-    assert_shapes_are_equal_throw(
-      x_type::scalar_size, x_type::rank, x.N0, x.N1, x.N2, x.N3, x.N4, x.N5, x.N6, x.N7,
-      y_type::scalar_size, y_type::rank, y.N0, y.N1, y.N2, y.N3, y.N4, y.N5, y.N6, y.N7 );
-  }
-}
-
-template< unsigned xSize , unsigned xRank ,
-          unsigned xN0 , unsigned xN1 , unsigned xN2 , unsigned xN3 ,
-          unsigned xN4 , unsigned xN5 , unsigned xN6 , unsigned xN7 ,
-
-          unsigned ySize , unsigned yRank ,
-          unsigned yN0 , unsigned yN1 , unsigned yN2 , unsigned yN3 ,
-          unsigned yN4 , unsigned yN5 , unsigned yN6 , unsigned yN7 >
-void assert_shapes_equal_dimension(
-  const Shape<xSize,xRank,xN0,xN1,xN2,xN3,xN4,xN5,xN6,xN7> & x ,
-  const Shape<ySize,yRank,yN0,yN1,yN2,yN3,yN4,yN5,yN6,yN7> & y )
-{
-  typedef Shape<xSize,xRank,xN0,xN1,xN2,xN3,xN4,xN5,xN6,xN7> x_type ;
-  typedef Shape<ySize,yRank,yN0,yN1,yN2,yN3,yN4,yN5,yN6,yN7> y_type ;
-
-  // Omit comparison of scalar_size.
-  if ( unsigned( x.rank ) != unsigned( y.rank ) ||
-       size_t( x.N0 )   != size_t( y.N0 ) || 
-       unsigned( x.N1 ) != unsigned( y.N1 ) || 
-       unsigned( x.N2 ) != unsigned( y.N2 ) || 
-       unsigned( x.N3 ) != unsigned( y.N3 ) ||
-       unsigned( x.N4 ) != unsigned( y.N4 ) || 
-       unsigned( x.N5 ) != unsigned( y.N5 ) || 
-       unsigned( x.N6 ) != unsigned( y.N6 ) || 
-       unsigned( x.N7 ) != unsigned( y.N7 ) ) {
-    assert_shapes_are_equal_throw(
-      x_type::scalar_size, x_type::rank, x.N0, x.N1, x.N2, x.N3, x.N4, x.N5, x.N6, x.N7,
-      y_type::scalar_size, y_type::rank, y.N0, y.N1, y.N2, y.N3, y.N4, y.N5, y.N6, y.N7 );
-  }
-}
-
-//----------------------------------------------------------------------------
-
-template< class ShapeType > struct assert_shape_is_rank_zero ;
-template< class ShapeType > struct assert_shape_is_rank_one ;
-
-template< unsigned Size >
-struct assert_shape_is_rank_zero< Shape<Size,0> >
-  : public true_type {};
-
-template< unsigned Size , unsigned s0 >
-struct assert_shape_is_rank_one< Shape<Size,1,s0> >
-  : public true_type {};
-
-//----------------------------------------------------------------------------
-
-/** \brief  Array bounds assertion templated on the execution space
- *          to allow device-specific abort code.
- */
-template< class Space >
-struct AssertShapeBoundsAbort ;
-
-template<>
-struct AssertShapeBoundsAbort< Kokkos::HostSpace >
-{
-  static void apply( const size_t rank ,
-                     const size_t n0 , const size_t n1 ,
-                     const size_t n2 , const size_t n3 ,
-                     const size_t n4 , const size_t n5 ,
-                     const size_t n6 , const size_t n7 ,
-                     const size_t arg_rank ,
-                     const size_t i0 , const size_t i1 ,
-                     const size_t i2 , const size_t i3 ,
-                     const size_t i4 , const size_t i5 ,
-                     const size_t i6 , const size_t i7 );
-};
-
-template< class ExecutionDevice >
-struct AssertShapeBoundsAbort
-{
-  KOKKOS_INLINE_FUNCTION
-  static void apply( const size_t rank ,
-                     const size_t n0 , const size_t n1 ,
-                     const size_t n2 , const size_t n3 ,
-                     const size_t n4 , const size_t n5 ,
-                     const size_t n6 , const size_t n7 ,
-                     const size_t arg_rank ,
-                     const size_t i0 , const size_t i1 ,
-                     const size_t i2 , const size_t i3 ,
-                     const size_t i4 , const size_t i5 ,
-                     const size_t i6 , const size_t i7 )
-    {
-      AssertShapeBoundsAbort< Kokkos::HostSpace >
-        ::apply( rank ,    n0 , n1 , n2 , n3 , n4 , n5 , n6 , n7 ,
-                 arg_rank, i0 , i1 , i2 , i3 , i4 , i5 , i6 , i7 );
-    }
-};
-
-template< class ShapeType >
-KOKKOS_INLINE_FUNCTION
-void assert_shape_bounds( const ShapeType & shape ,
-                          const size_t arg_rank ,
-                          const size_t i0 ,
-                          const size_t i1 = 0 ,
-                          const size_t i2 = 0 ,
-                          const size_t i3 = 0 ,
-                          const size_t i4 = 0 ,
-                          const size_t i5 = 0 ,
-                          const size_t i6 = 0 ,
-                          const size_t i7 = 0 )
-{
-  // Must supply at least as many indices as ranks.
-  // Every index must be within bounds.
-  const bool ok = ShapeType::rank <= arg_rank &&
-                  i0 < shape.N0 && 
-                  i1 < shape.N1 &&
-                  i2 < shape.N2 &&
-                  i3 < shape.N3 &&
-                  i4 < shape.N4 &&
-                  i5 < shape.N5 &&
-                  i6 < shape.N6 &&
-                  i7 < shape.N7 ;
-
-  if ( ! ok ) {
-    AssertShapeBoundsAbort< Kokkos::Impl::ActiveExecutionMemorySpace >
-      ::apply( ShapeType::rank ,
-               shape.N0 , shape.N1 , shape.N2 , shape.N3 ,
-               shape.N4 , shape.N5 , shape.N6 , shape.N7 ,
-               arg_rank , i0 , i1 , i2 , i3 , i4 , i5 , i6 , i7 );
-  }
-}
-
-#if defined( KOKKOS_EXPRESSION_CHECK )
-#define KOKKOS_ASSERT_SHAPE_BOUNDS_1( S , I0 ) assert_shape_bounds(S,1,I0);
-#define KOKKOS_ASSERT_SHAPE_BOUNDS_2( S , I0 , I1 ) assert_shape_bounds(S,2,I0,I1);
-#define KOKKOS_ASSERT_SHAPE_BOUNDS_3( S , I0 , I1 , I2 ) assert_shape_bounds(S,3,I0,I1,I2);
-#define KOKKOS_ASSERT_SHAPE_BOUNDS_4( S , I0 , I1 , I2 , I3 ) assert_shape_bounds(S,4,I0,I1,I2,I3);
-#define KOKKOS_ASSERT_SHAPE_BOUNDS_5( S , I0 , I1 , I2 , I3 , I4 ) assert_shape_bounds(S,5,I0,I1,I2,I3,I4);
-#define KOKKOS_ASSERT_SHAPE_BOUNDS_6( S , I0 , I1 , I2 , I3 , I4 , I5 ) assert_shape_bounds(S,6,I0,I1,I2,I3,I4,I5);
-#define KOKKOS_ASSERT_SHAPE_BOUNDS_7( S , I0 , I1 , I2 , I3 , I4 , I5 , I6 ) assert_shape_bounds(S,7,I0,I1,I2,I3,I4,I5,I6);
-#define KOKKOS_ASSERT_SHAPE_BOUNDS_8( S , I0 , I1 , I2 , I3 , I4 , I5 , I6 , I7 ) assert_shape_bounds(S,8,I0,I1,I2,I3,I4,I5,I6,I7);
-#else
-#define KOKKOS_ASSERT_SHAPE_BOUNDS_1( S , I0 ) /* */
-#define KOKKOS_ASSERT_SHAPE_BOUNDS_2( S , I0 , I1 ) /* */
-#define KOKKOS_ASSERT_SHAPE_BOUNDS_3( S , I0 , I1 , I2 ) /* */
-#define KOKKOS_ASSERT_SHAPE_BOUNDS_4( S , I0 , I1 , I2 , I3 ) /* */
-#define KOKKOS_ASSERT_SHAPE_BOUNDS_5( S , I0 , I1 , I2 , I3 , I4 ) /* */
-#define KOKKOS_ASSERT_SHAPE_BOUNDS_6( S , I0 , I1 , I2 , I3 , I4 , I5 ) /* */
-#define KOKKOS_ASSERT_SHAPE_BOUNDS_7( S , I0 , I1 , I2 , I3 , I4 , I5 , I6 ) /* */
-#define KOKKOS_ASSERT_SHAPE_BOUNDS_8( S , I0 , I1 , I2 , I3 , I4 , I5 , I6 , I7 ) /* */
-#endif
-
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-// Specialization and optimization for the Rank 0 shape.
-
-template < unsigned ScalarSize >
-struct Shape< ScalarSize , 0, 1,1,1,1, 1,1,1,1 >
-{
-  enum { scalar_size   = ScalarSize };
-  enum { rank_dynamic = 0 };
-  enum { rank         = 0 };
-
-  enum { N0 = 1 };
-  enum { N1 = 1 };
-  enum { N2 = 1 };
-  enum { N3 = 1 };
-  enum { N4 = 1 };
-  enum { N5 = 1 };
-  enum { N6 = 1 };
-  enum { N7 = 1 };
-
-  KOKKOS_INLINE_FUNCTION
-  static
-  void assign( Shape & ,
-               unsigned = 0 , unsigned = 0 , unsigned = 0 , unsigned = 0 ,
-               unsigned = 0 , unsigned = 0 , unsigned = 0 , unsigned = 0 )
-  {}
-};
-
-//----------------------------------------------------------------------------
-// All-static dimension array
-
-template < unsigned ScalarSize ,
-           unsigned Rank ,
-           unsigned s0 ,
-           unsigned s1 ,
-           unsigned s2 ,
-           unsigned s3 ,
-           unsigned s4 ,
-           unsigned s5 ,
-           unsigned s6 ,
-           unsigned s7 >
-struct Shape {
-
-  enum { scalar_size   = ScalarSize };
-  enum { rank_dynamic = 0 };
-  enum { rank         = Rank };
-
-  enum { N0 = s0 };
-  enum { N1 = s1 };
-  enum { N2 = s2 };
-  enum { N3 = s3 };
-  enum { N4 = s4 };
-  enum { N5 = s5 };
-  enum { N6 = s6 };
-  enum { N7 = s7 };
-
-  KOKKOS_INLINE_FUNCTION
-  static
-  void assign( Shape & ,
-               unsigned = 0 , unsigned = 0 , unsigned = 0 , unsigned = 0 ,
-               unsigned = 0 , unsigned = 0 , unsigned = 0 , unsigned = 0 )
-  {}
-};
-
-// 1 == dynamic_rank <= rank <= 8
-template < unsigned ScalarSize ,
-           unsigned Rank ,
-           unsigned s1 ,
-           unsigned s2 ,
-           unsigned s3 ,
-           unsigned s4 ,
-           unsigned s5 ,
-           unsigned s6 ,
-           unsigned s7 >
-struct Shape< ScalarSize , Rank , 0,s1,s2,s3, s4,s5,s6,s7 >
-{
-  enum { scalar_size   = ScalarSize };
-  enum { rank_dynamic = 1 };
-  enum { rank         = Rank };
-
-  size_t N0 ; // For 1 == dynamic_rank allow  N0 > 2^32
-
-  enum { N1 = s1 };
-  enum { N2 = s2 };
-  enum { N3 = s3 };
-  enum { N4 = s4 };
-  enum { N5 = s5 };
-  enum { N6 = s6 };
-  enum { N7 = s7 };
-
-  KOKKOS_INLINE_FUNCTION
-  static
-  void assign( Shape & s ,
-               size_t n0 , unsigned = 0 , unsigned = 0 , unsigned = 0 ,
-               unsigned = 0 , unsigned = 0 , unsigned = 0 , unsigned = 0 )
-  { s.N0 = n0 ; }
-};
-
-// 2 == dynamic_rank <= rank <= 8
-template < unsigned ScalarSize , unsigned Rank ,
-           unsigned s2 ,
-           unsigned s3 ,
-           unsigned s4 ,
-           unsigned s5 ,
-           unsigned s6 ,
-           unsigned s7 >
-struct Shape< ScalarSize , Rank , 0,0,s2,s3, s4,s5,s6,s7 >
-{
-  enum { scalar_size   = ScalarSize };
-  enum { rank_dynamic = 2 };
-  enum { rank         = Rank };
-
-  unsigned N0 ;
-  unsigned N1 ;
-
-  enum { N2 = s2 };
-  enum { N3 = s3 };
-  enum { N4 = s4 };
-  enum { N5 = s5 };
-  enum { N6 = s6 };
-  enum { N7 = s7 };
-
-  KOKKOS_INLINE_FUNCTION
-  static
-  void assign( Shape & s ,
-               unsigned n0 , unsigned n1 , unsigned = 0 , unsigned = 0 ,
-               unsigned = 0 , unsigned = 0 , unsigned = 0 , unsigned = 0 )
-  { s.N0 = n0 ; s.N1 = n1 ; }
-};
-
-// 3 == dynamic_rank <= rank <= 8
-template < unsigned Rank , unsigned ScalarSize ,
-           unsigned s3 ,
-           unsigned s4 ,
-           unsigned s5 ,
-           unsigned s6 ,
-           unsigned s7 >
-struct Shape< ScalarSize , Rank , 0,0,0,s3, s4,s5,s6,s7>
-{
-  enum { scalar_size   = ScalarSize };
-  enum { rank_dynamic = 3 };
-  enum { rank         = Rank };
-
-  unsigned N0 ;
-  unsigned N1 ;
-  unsigned N2 ;
-
-  enum { N3 = s3 };
-  enum { N4 = s4 };
-  enum { N5 = s5 };
-  enum { N6 = s6 };
-  enum { N7 = s7 };
-
-  KOKKOS_INLINE_FUNCTION
-  static
-  void assign( Shape & s ,
-               unsigned n0 , unsigned n1 , unsigned n2 , unsigned = 0 ,
-               unsigned = 0 , unsigned = 0 , unsigned = 0 , unsigned = 0 )
-  { s.N0 = n0 ; s.N1 = n1 ; s.N2 = n2 ; }
-};
-
-// 4 == dynamic_rank <= rank <= 8
-template < unsigned ScalarSize , unsigned Rank ,
-           unsigned s4 ,
-           unsigned s5 ,
-           unsigned s6 ,
-           unsigned s7 >
-struct Shape< ScalarSize , Rank, 0,0,0,0, s4,s5,s6,s7 >
-{
-  enum { scalar_size   = ScalarSize };
-  enum { rank_dynamic = 4 };
-  enum { rank         = Rank };
-
-  unsigned N0 ;
-  unsigned N1 ;
-  unsigned N2 ;
-  unsigned N3 ;
-
-  enum { N4 = s4 };
-  enum { N5 = s5 };
-  enum { N6 = s6 };
-  enum { N7 = s7 };
-
-  KOKKOS_INLINE_FUNCTION
-  static
-  void assign( Shape & s ,
-               unsigned n0 , unsigned n1 , unsigned n2 , unsigned n3 ,
-               unsigned = 0 , unsigned = 0 , unsigned = 0 , unsigned = 0 )
-  { s.N0 = n0 ; s.N1 = n1 ; s.N2 = n2 ; s.N3 = n3 ; }
-};
-
-// 5 == dynamic_rank <= rank <= 8
-template < unsigned ScalarSize , unsigned Rank ,
-           unsigned s5 ,
-           unsigned s6 ,
-           unsigned s7 >
-struct Shape< ScalarSize , Rank , 0,0,0,0, 0,s5,s6,s7 >
-{
-  enum { scalar_size   = ScalarSize };
-  enum { rank_dynamic = 5 };
-  enum { rank         = Rank };
-
-  unsigned N0 ;
-  unsigned N1 ;
-  unsigned N2 ;
-  unsigned N3 ;
-  unsigned N4 ;
-
-  enum { N5 = s5 };
-  enum { N6 = s6 };
-  enum { N7 = s7 };
-
-  KOKKOS_INLINE_FUNCTION
-  static
-  void assign( Shape & s ,
-               unsigned n0 , unsigned n1 , unsigned n2 , unsigned n3 ,
-               unsigned n4 , unsigned = 0 , unsigned = 0 , unsigned = 0 )
-  { s.N0 = n0 ; s.N1 = n1 ; s.N2 = n2 ; s.N3 = n3 ; s.N4 = n4 ; }
-};
-
-// 6 == dynamic_rank <= rank <= 8
-template < unsigned ScalarSize , unsigned Rank ,
-           unsigned s6 ,
-           unsigned s7 >
-struct Shape< ScalarSize , Rank , 0,0,0,0, 0,0,s6,s7 >
-{
-  enum { scalar_size   = ScalarSize };
-  enum { rank_dynamic = 6 };
-  enum { rank         = Rank };
-
-  unsigned N0 ;
-  unsigned N1 ;
-  unsigned N2 ;
-  unsigned N3 ;
-  unsigned N4 ;
-  unsigned N5 ;
-
-  enum { N6 = s6 };
-  enum { N7 = s7 };
-
-  KOKKOS_INLINE_FUNCTION
-  static
-  void assign( Shape & s ,
-               unsigned n0 , unsigned n1 , unsigned n2 , unsigned n3 ,
-               unsigned n4 , unsigned n5 = 0 , unsigned = 0 , unsigned = 0 )
-  {
-    s.N0 = n0 ; s.N1 = n1 ; s.N2 = n2 ; s.N3 = n3 ;
-    s.N4 = n4 ; s.N5 = n5 ;
-  }
-};
-
-// 7 == dynamic_rank <= rank <= 8
-template < unsigned ScalarSize , unsigned Rank ,
-           unsigned s7 >
-struct Shape< ScalarSize , Rank , 0,0,0,0, 0,0,0,s7 >
-{
-  enum { scalar_size   = ScalarSize };
-  enum { rank_dynamic = 7 };
-  enum { rank         = Rank };
-
-  unsigned N0 ;
-  unsigned N1 ;
-  unsigned N2 ;
-  unsigned N3 ;
-  unsigned N4 ;
-  unsigned N5 ;
-  unsigned N6 ;
-
-  enum { N7 = s7 };
-
-  KOKKOS_INLINE_FUNCTION
-  static
-  void assign( Shape & s ,
-               unsigned n0 , unsigned n1 , unsigned n2 , unsigned n3 ,
-               unsigned n4 , unsigned n5 , unsigned n6 , unsigned = 0 )
-  {
-    s.N0 = n0 ; s.N1 = n1 ; s.N2 = n2 ; s.N3 = n3 ;
-    s.N4 = n4 ; s.N5 = n5 ; s.N6 = n6 ;
-  }
-};
-
-// 8 == dynamic_rank <= rank <= 8
-template < unsigned ScalarSize >
-struct Shape< ScalarSize , 8 , 0,0,0,0, 0,0,0,0 >
-{
-  enum { scalar_size   = ScalarSize };
-  enum { rank_dynamic = 8 };
-  enum { rank         = 8 };
-
-  unsigned N0 ;
-  unsigned N1 ;
-  unsigned N2 ;
-  unsigned N3 ;
-  unsigned N4 ;
-  unsigned N5 ;
-  unsigned N6 ;
-  unsigned N7 ;
-
-  KOKKOS_INLINE_FUNCTION
-  static
-  void assign( Shape & s ,
-               unsigned n0 , unsigned n1 , unsigned n2 , unsigned n3 ,
-               unsigned n4 , unsigned n5 , unsigned n6 , unsigned n7 )
-  {
-    s.N0 = n0 ; s.N1 = n1 ; s.N2 = n2 ; s.N3 = n3 ;
-    s.N4 = n4 ; s.N5 = n5 ; s.N6 = n6 ; s.N7 = n7 ;
-  }
-};
-
-//----------------------------------------------------------------------------
-
-template< class ShapeType , unsigned N ,
-          unsigned R = ShapeType::rank_dynamic >
-struct ShapeInsert ;
-
-template< class ShapeType , unsigned N >
-struct ShapeInsert< ShapeType , N , 0 >
-{
-  typedef Shape< ShapeType::scalar_size ,
-                 ShapeType::rank + 1 ,
-                 N ,
-                 ShapeType::N0 ,
-                 ShapeType::N1 ,
-                 ShapeType::N2 ,
-                 ShapeType::N3 ,
-                 ShapeType::N4 ,
-                 ShapeType::N5 ,
-                 ShapeType::N6 > type ;
-};
-
-template< class ShapeType , unsigned N >
-struct ShapeInsert< ShapeType , N , 1 >
-{
-  typedef Shape< ShapeType::scalar_size ,
-                 ShapeType::rank + 1 ,
-                 0 ,
-                 N ,
-                 ShapeType::N1 ,
-                 ShapeType::N2 ,
-                 ShapeType::N3 ,
-                 ShapeType::N4 ,
-                 ShapeType::N5 ,
-                 ShapeType::N6 > type ;
-};
-
-template< class ShapeType , unsigned N >
-struct ShapeInsert< ShapeType , N , 2 >
-{
-  typedef Shape< ShapeType::scalar_size ,
-                 ShapeType::rank + 1 ,
-                 0 ,
-                 0 ,
-                 N ,
-                 ShapeType::N2 ,
-                 ShapeType::N3 ,
-                 ShapeType::N4 ,
-                 ShapeType::N5 ,
-                 ShapeType::N6 > type ;
-};
-
-template< class ShapeType , unsigned N >
-struct ShapeInsert< ShapeType , N , 3 >
-{
-  typedef Shape< ShapeType::scalar_size ,
-                 ShapeType::rank + 1 ,
-                 0 ,
-                 0 ,
-                 0 ,
-                 N ,
-                 ShapeType::N3 ,
-                 ShapeType::N4 ,
-                 ShapeType::N5 ,
-                 ShapeType::N6 > type ;
-};
-
-template< class ShapeType , unsigned N >
-struct ShapeInsert< ShapeType , N , 4 >
-{
-  typedef Shape< ShapeType::scalar_size ,
-                 ShapeType::rank + 1 ,
-                 0 ,
-                 0 ,
-                 0 ,
-                 0 ,
-                 N ,
-                 ShapeType::N4 ,
-                 ShapeType::N5 ,
-                 ShapeType::N6 > type ;
-};
-
-template< class ShapeType , unsigned N >
-struct ShapeInsert< ShapeType , N , 5 >
-{
-  typedef Shape< ShapeType::scalar_size ,
-                 ShapeType::rank + 1 ,
-                 0 ,
-                 0 ,
-                 0 ,
-                 0 ,
-                 0 ,
-                 N ,
-                 ShapeType::N5 ,
-                 ShapeType::N6 > type ;
-};
-
-template< class ShapeType , unsigned N >
-struct ShapeInsert< ShapeType , N , 6 >
-{
-  typedef Shape< ShapeType::scalar_size ,
-                 ShapeType::rank + 1 ,
-                 0 ,
-                 0 ,
-                 0 ,
-                 0 ,
-                 0 ,
-                 0 ,
-                 N ,
-                 ShapeType::N6 > type ;
-};
-
-template< class ShapeType , unsigned N >
-struct ShapeInsert< ShapeType , N , 7 >
-{
-  typedef Shape< ShapeType::scalar_size ,
-                 ShapeType::rank + 1 ,
-                 0 ,
-                 0 ,
-                 0 ,
-                 0 ,
-                 0 ,
-                 0 ,
-                 0 ,
-                 N > type ;
-};
-
-//----------------------------------------------------------------------------
-
-template< class DstShape , class SrcShape ,
-          unsigned DstRankDynamic   = DstShape::rank_dynamic ,
-          bool     DstRankDynamicOK = unsigned(DstShape::rank_dynamic) >= unsigned(SrcShape::rank_dynamic) >
-struct ShapeCompatible { enum { value = false }; };
-
-template< class DstShape , class SrcShape >
-struct ShapeCompatible< DstShape , SrcShape , 8 , true >
-{
-  enum { value = unsigned(DstShape::scalar_size) == unsigned(SrcShape::scalar_size) };
-};
-
-template< class DstShape , class SrcShape >
-struct ShapeCompatible< DstShape , SrcShape , 7 , true >
-{
-  enum { value = unsigned(DstShape::scalar_size) == unsigned(SrcShape::scalar_size) &&
-                 unsigned(DstShape::N7) == unsigned(SrcShape::N7) };
-};
-
-template< class DstShape , class SrcShape >
-struct ShapeCompatible< DstShape , SrcShape , 6 , true >
-{
-  enum { value = unsigned(DstShape::scalar_size) == unsigned(SrcShape::scalar_size) &&
-                 unsigned(DstShape::N6) == unsigned(SrcShape::N6) &&
-                 unsigned(DstShape::N7) == unsigned(SrcShape::N7) };
-};
-
-template< class DstShape , class SrcShape >
-struct ShapeCompatible< DstShape , SrcShape , 5 , true >
-{
-  enum { value = unsigned(DstShape::scalar_size) == unsigned(SrcShape::scalar_size) &&
-                 unsigned(DstShape::N5) == unsigned(SrcShape::N5) &&
-                 unsigned(DstShape::N6) == unsigned(SrcShape::N6) &&
-                 unsigned(DstShape::N7) == unsigned(SrcShape::N7) };
-};
-
-template< class DstShape , class SrcShape >
-struct ShapeCompatible< DstShape , SrcShape , 4 , true >
-{
-  enum { value = unsigned(DstShape::scalar_size) == unsigned(SrcShape::scalar_size) &&
-                 unsigned(DstShape::N4) == unsigned(SrcShape::N4) &&
-                 unsigned(DstShape::N5) == unsigned(SrcShape::N5) &&
-                 unsigned(DstShape::N6) == unsigned(SrcShape::N6) &&
-                 unsigned(DstShape::N7) == unsigned(SrcShape::N7) };
-};
-
-template< class DstShape , class SrcShape >
-struct ShapeCompatible< DstShape , SrcShape , 3 , true >
-{
-  enum { value = unsigned(DstShape::scalar_size) == unsigned(SrcShape::scalar_size) &&
-                 unsigned(DstShape::N3) == unsigned(SrcShape::N3) &&
-                 unsigned(DstShape::N4) == unsigned(SrcShape::N4) &&
-                 unsigned(DstShape::N5) == unsigned(SrcShape::N5) &&
-                 unsigned(DstShape::N6) == unsigned(SrcShape::N6) &&
-                 unsigned(DstShape::N7) == unsigned(SrcShape::N7) };
-};
-
-template< class DstShape , class SrcShape >
-struct ShapeCompatible< DstShape , SrcShape , 2 , true >
-{
-  enum { value = unsigned(DstShape::scalar_size) == unsigned(SrcShape::scalar_size) &&
-                 unsigned(DstShape::N2) == unsigned(SrcShape::N2) &&
-                 unsigned(DstShape::N3) == unsigned(SrcShape::N3) &&
-                 unsigned(DstShape::N4) == unsigned(SrcShape::N4) &&
-                 unsigned(DstShape::N5) == unsigned(SrcShape::N5) &&
-                 unsigned(DstShape::N6) == unsigned(SrcShape::N6) &&
-                 unsigned(DstShape::N7) == unsigned(SrcShape::N7) };
-};
-
-template< class DstShape , class SrcShape >
-struct ShapeCompatible< DstShape , SrcShape , 1 , true >
-{
-  enum { value = unsigned(DstShape::scalar_size) == unsigned(SrcShape::scalar_size) &&
-                 unsigned(DstShape::N1) == unsigned(SrcShape::N1) &&
-                 unsigned(DstShape::N2) == unsigned(SrcShape::N2) &&
-                 unsigned(DstShape::N3) == unsigned(SrcShape::N3) &&
-                 unsigned(DstShape::N4) == unsigned(SrcShape::N4) &&
-                 unsigned(DstShape::N5) == unsigned(SrcShape::N5) &&
-                 unsigned(DstShape::N6) == unsigned(SrcShape::N6) &&
-                 unsigned(DstShape::N7) == unsigned(SrcShape::N7) };
-};
-
-template< class DstShape , class SrcShape >
-struct ShapeCompatible< DstShape , SrcShape , 0 , true >
-{
-  enum { value = unsigned(DstShape::scalar_size) == unsigned(SrcShape::scalar_size) &&
-                 unsigned(DstShape::N0) == unsigned(SrcShape::N0) &&
-                 unsigned(DstShape::N1) == unsigned(SrcShape::N1) &&
-                 unsigned(DstShape::N2) == unsigned(SrcShape::N2) &&
-                 unsigned(DstShape::N3) == unsigned(SrcShape::N3) &&
-                 unsigned(DstShape::N4) == unsigned(SrcShape::N4) &&
-                 unsigned(DstShape::N5) == unsigned(SrcShape::N5) &&
-                 unsigned(DstShape::N6) == unsigned(SrcShape::N6) &&
-                 unsigned(DstShape::N7) == unsigned(SrcShape::N7) };
-};
-
-} /* namespace Impl */
-} /* namespace Kokkos */
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-template< unsigned ScalarSize , unsigned Rank ,
-          unsigned s0 , unsigned s1 , unsigned s2 , unsigned s3 ,
-          unsigned s4 , unsigned s5 , unsigned s6 , unsigned s7 ,
-          typename iType >
-KOKKOS_INLINE_FUNCTION
-size_t dimension( 
-  const Shape<ScalarSize,Rank,s0,s1,s2,s3,s4,s5,s6,s7> & shape ,
-  const iType & r )
-{
-  return 0 == r ? shape.N0 : (
-         1 == r ? shape.N1 : (
-         2 == r ? shape.N2 : (
-         3 == r ? shape.N3 : (
-         4 == r ? shape.N4 : (
-         5 == r ? shape.N5 : (
-         6 == r ? shape.N6 : (
-         7 == r ? shape.N7 : 1 )))))));
-}
-
-template< unsigned ScalarSize , unsigned Rank ,
-          unsigned s0 , unsigned s1 , unsigned s2 , unsigned s3 ,
-          unsigned s4 , unsigned s5 , unsigned s6 , unsigned s7 >
-KOKKOS_INLINE_FUNCTION
-size_t cardinality_count(
-  const Shape<ScalarSize,Rank,s0,s1,s2,s3,s4,s5,s6,s7> & shape )
-{
-  return size_t(shape.N0) * shape.N1 * shape.N2 * shape.N3 *
-         shape.N4 * shape.N5 * shape.N6 * shape.N7 ;
-}
-
-//----------------------------------------------------------------------------
-
-} /* namespace Impl */
-} /* namespace Kokkos */
-
-#endif /* #ifndef KOKKOS_CORESHAPE_HPP */
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_StaticAssert.hpp b/lib/kokkos/core/src/impl/Kokkos_StaticAssert.hpp
deleted file mode 100644
index f1017c312f..0000000000
--- a/lib/kokkos/core/src/impl/Kokkos_StaticAssert.hpp
+++ /dev/null
@@ -1,79 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-// 
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-// 
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-// 
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov) 
-// 
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_STATICASSERT_HPP
-#define KOKKOS_STATICASSERT_HPP
-
-namespace Kokkos {
-namespace Impl {
-
-template < bool , class T = void >
-struct StaticAssert ;
-
-template< class T >
-struct StaticAssert< true , T > {
-  typedef T type ;
-  static const bool value = true ;
-};
-
-template < class A , class B >
-struct StaticAssertSame ;
-
-template < class A >
-struct StaticAssertSame<A,A> { typedef A type ; };
-
-template < class A , class B >
-struct StaticAssertAssignable ;
-
-template < class A >
-struct StaticAssertAssignable<A,A> { typedef A type ; };
-
-template < class A >
-struct StaticAssertAssignable< const A , A > { typedef const A type ; };
-
-} // namespace Impl
-} // namespace Kokkos
-
-#endif /* KOKKOS_STATICASSERT_HPP */
-
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_Tags.hpp b/lib/kokkos/core/src/impl/Kokkos_Tags.hpp
deleted file mode 100644
index 63c7ee2aa8..0000000000
--- a/lib/kokkos/core/src/impl/Kokkos_Tags.hpp
+++ /dev/null
@@ -1,110 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                             Kokkos
-//         Manycore Performance-Portable Multidimensional Arrays
-//
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_TAGS_HPP
-#define KOKKOS_TAGS_HPP
-
-#include <impl/Kokkos_Traits.hpp>
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-struct LayoutTag {};
-
-struct MemorySpaceTag {};
-struct MemoryTraitsTag {};
-
-struct ExecutionPolicyTag {};
-struct ExecutionSpaceTag {};
-
-
-template< class C , class Enable = void >
-struct is_memory_space : public bool_< false > {};
-
-template< class C >
-struct is_memory_space< C , typename Impl::enable_if_type< typename C::kokkos_tag >::type >
-  : public bool_< Impl::is_same< typename C::kokkos_tag , Impl::MemorySpaceTag >::value > {};
-
-
-template< class C , class Enable = void >
-struct is_execution_space : public bool_< false > {};
-
-template< class C >
-struct is_execution_space< C , typename Impl::enable_if_type< typename C::kokkos_tag >::type >
-  : public bool_< Impl::is_same< typename C::kokkos_tag , Impl::ExecutionSpaceTag >::value > {};
-
-
-template< class C , class Enable = void >
-struct is_execution_policy : public bool_< false > {};
-
-template< class C >
-struct is_execution_policy< C , typename Impl::enable_if_type< typename C::kokkos_tag >::type >
-  : public bool_< Impl::is_same< typename C::kokkos_tag , Impl::ExecutionPolicyTag >::value > {};
-
-
-template< class C , class Enable = void >
-struct is_layout : public Impl::false_type {};
-
-template<class C>
-struct is_layout<C,typename Impl::enable_if_type< typename C::kokkos_tag >::type > {
-  enum {value=bool(Impl::is_same<Impl::LayoutTag,typename C::kokkos_tag>::value)};
-};
-
-
-template< class C , class Enable = void >
-struct is_memorytraits : public Impl::false_type {};
-
-template<class C>
-struct is_memorytraits<C,typename Impl::enable_if_type< typename C::kokkos_tag >::type > {
-  enum {value=bool(Impl::is_same<Impl::MemoryTraitsTag,typename C::kokkos_tag>::value)};
-};
-
-}
-}
-
-#endif
diff --git a/lib/kokkos/core/src/impl/Kokkos_Timer.hpp b/lib/kokkos/core/src/impl/Kokkos_Timer.hpp
deleted file mode 100644
index 17a5b2c9bb..0000000000
--- a/lib/kokkos/core/src/impl/Kokkos_Timer.hpp
+++ /dev/null
@@ -1,115 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-// 
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-// 
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-// 
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov) 
-// 
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_IMPLWALLTIME_HPP
-#define KOKKOS_IMPLWALLTIME_HPP
-
-#include <stddef.h>
-
-#ifdef _MSC_VER
-#undef KOKKOS_USE_LIBRT
-#include <gettimeofday.c>
-#else
-#ifdef KOKKOS_USE_LIBRT
-#include <ctime>
-#else
-#include <sys/time.h>
-#endif
-#endif
-
-namespace Kokkos {
-namespace Impl {
-
-/** \brief  Time since construction */
-
-class Timer {
-private:
-  #ifdef KOKKOS_USE_LIBRT
-	struct timespec m_old;
-  #else
-	struct timeval m_old ;
-  #endif
-  Timer( const Timer & );
-  Timer & operator = ( const Timer & );
-public:
-
-  inline
-  void reset() {
-    #ifdef KOKKOS_USE_LIBRT
-	  clock_gettime(CLOCK_REALTIME, &m_old);
-    #else
-	  gettimeofday( & m_old , ((struct timezone *) NULL ) );
-    #endif
-  }
-
-  inline
-  ~Timer() {}
-
-  inline
-  Timer() { reset(); }
-
-  inline
-  double seconds() const
-  {
-    #ifdef KOKKOS_USE_LIBRT
-      struct timespec m_new;
-      clock_gettime(CLOCK_REALTIME, &m_new);
-
-      return ( (double) ( m_new.tv_sec  - m_old.tv_sec ) ) +
-             ( (double) ( m_new.tv_nsec - m_old.tv_nsec ) * 1.0e-9 );
-    #else
-      struct timeval m_new ;
-
-      ::gettimeofday( & m_new , ((struct timezone *) NULL ) );
-
-      return ( (double) ( m_new.tv_sec  - m_old.tv_sec ) ) +
-             ( (double) ( m_new.tv_usec - m_old.tv_usec ) * 1.0e-6 );
-    #endif
-  }
-};
-
-} // namespace Impl
-} // namespace Kokkos
-
-#endif /* #ifndef KOKKOS_IMPLWALLTIME_HPP */
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_Traits.hpp b/lib/kokkos/core/src/impl/Kokkos_Traits.hpp
deleted file mode 100644
index ac2e05ba5c..0000000000
--- a/lib/kokkos/core/src/impl/Kokkos_Traits.hpp
+++ /dev/null
@@ -1,332 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOSTRAITS_HPP
-#define KOKKOSTRAITS_HPP
-
-#include <stddef.h>
-#include <Kokkos_Macros.hpp>
-#include <stdint.h>
-
-namespace Kokkos {
-namespace Impl {
-
-/* C++11 conformal compile-time type traits utilities.
- * Prefer to use C++11 when portably available.
- */
-//----------------------------------------------------------------------------
-// C++11 Helpers:
-
-template < class T , T v >
-struct integral_constant
-{
-  // Declaration of 'static const' causes an unresolved linker symbol in debug
-  // static const T value = v ;
-  enum { value = T(v) };
-  typedef T value_type;
-  typedef integral_constant<T,v> type;
-  KOKKOS_INLINE_FUNCTION operator T() { return v ; }
-};
-
-typedef integral_constant<bool,false> false_type ;
-typedef integral_constant<bool,true>  true_type ;
-
-//----------------------------------------------------------------------------
-// C++11 Type relationships:
-
-template< class X , class Y > struct is_same : public false_type {};
-template< class X >           struct is_same<X,X> : public true_type {};
-
-//----------------------------------------------------------------------------
-// C++11 Type properties:
-
-template <typename T> struct is_const : public false_type {};
-template <typename T> struct is_const<const T> : public true_type {};
-template <typename T> struct is_const<const T & > : public true_type {};
-
-//----------------------------------------------------------------------------
-// C++11 Type transformations:
-
-template <typename T> struct remove_const { typedef T type; };
-template <typename T> struct remove_const<const T> { typedef T type; };
-template <typename T> struct remove_const<const T & > { typedef T & type; };
-
-template <typename T> struct add_const { typedef const T type; };
-template <typename T> struct add_const<T & > { typedef const T & type; };
-template <typename T> struct add_const<const T> { typedef const T type; };
-template <typename T> struct add_const<const T & > { typedef const T & type; };
-
-template<typename T> struct remove_reference { typedef T type ; };
-template<typename T> struct remove_reference< T & > { typedef T type ; };
-template<typename T> struct remove_reference< const T & > { typedef const T type ; };
-
-//----------------------------------------------------------------------------
-// C++11 Other type generators:
-
-template< bool , class T , class F >
-struct condition { typedef F type ; };
-
-template< class T , class F >
-struct condition<true,T,F> { typedef T type ; };
-
-template< bool , class = void >
-struct enable_if ;
-
-template< class T >
-struct enable_if< true , T > { typedef T type ; };
-
-//----------------------------------------------------------------------------
-
-} // namespace Impl
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-// Other traits
-
-namespace Kokkos {
-namespace Impl {
-
-//----------------------------------------------------------------------------
-
-template< class , class T = void >
-struct enable_if_type { typedef T type ; };
-
-//----------------------------------------------------------------------------
-
-template< bool B >
-struct bool_ : public integral_constant<bool,B> {};
-
-template< unsigned I >
-struct unsigned_ : public integral_constant<unsigned,I> {};
-
-template< int I >
-struct int_ : public integral_constant<int,I> {};
-
-typedef bool_<true> true_;
-typedef bool_<false> false_;
-//----------------------------------------------------------------------------
-// if_
-
-template < bool Cond , typename TrueType , typename FalseType>
-struct if_c
-{
-  enum { value = Cond };
-
-  typedef FalseType type;
-
-
-  typedef typename remove_const<
-          typename remove_reference<type>::type >::type value_type ;
-
-  typedef typename add_const<value_type>::type const_value_type ;
-
-  static KOKKOS_INLINE_FUNCTION
-  const_value_type & select( const_value_type & v ) { return v ; }
-
-  static KOKKOS_INLINE_FUNCTION
-  value_type & select( value_type & v ) { return v ; }
-
-  template< class T >
-  static KOKKOS_INLINE_FUNCTION
-  value_type & select( const T & ) { value_type * ptr(0); return *ptr ; }
-
-
-  template< class T >
-  static KOKKOS_INLINE_FUNCTION
-  const_value_type & select( const T & , const_value_type & v ) { return v ; }
-
-  template< class T >
-  static KOKKOS_INLINE_FUNCTION
-  value_type & select( const T & , value_type & v ) { return v ; }
-};
-
-template <typename TrueType, typename FalseType>
-struct if_c< true , TrueType , FalseType >
-{
-  enum { value = true };
-
-  typedef TrueType type;
-
-
-  typedef typename remove_const<
-          typename remove_reference<type>::type >::type value_type ;
-
-  typedef typename add_const<value_type>::type const_value_type ;
-
-  static KOKKOS_INLINE_FUNCTION
-  const_value_type & select( const_value_type & v ) { return v ; }
-
-  static KOKKOS_INLINE_FUNCTION
-  value_type & select( value_type & v ) { return v ; }
-
-  template< class T >
-  static KOKKOS_INLINE_FUNCTION
-  value_type & select( const T & ) { value_type * ptr(0); return *ptr ; }
-
-
-  template< class F >
-  static KOKKOS_INLINE_FUNCTION
-  const_value_type & select( const_value_type & v , const F & ) { return v ; }
-
-  template< class F >
-  static KOKKOS_INLINE_FUNCTION
-  value_type & select( value_type & v , const F & ) { return v ; }
-};
-
-template< typename TrueType >
-struct if_c< false , TrueType , void >
-{
-  enum { value = false };
-
-  typedef void type ;
-  typedef void value_type ;
-};
-
-template< typename FalseType >
-struct if_c< true , void , FalseType >
-{
-  enum { value = true };
-
-  typedef void type ;
-  typedef void value_type ;
-};
-
-template <typename Cond, typename TrueType, typename FalseType>
-struct if_ : public if_c<Cond::value, TrueType, FalseType> {};
-
-//----------------------------------------------------------------------------
-
-template < size_t N >
-struct is_power_of_two
-{
-  enum type { value = (N > 0) && !(N & (N-1)) };
-};
-
-template < size_t N , bool OK = is_power_of_two<N>::value >
-struct power_of_two ;
-
-template < size_t N >
-struct power_of_two<N,true>
-{
-  enum type { value = 1+ power_of_two<(N>>1),true>::value };
-};
-
-template <>
-struct power_of_two<2,true>
-{
-  enum type { value = 1 };
-};
-
-template <>
-struct power_of_two<1,true>
-{
-  enum type { value = 0 };
-};
-
-/** \brief  If power of two then return power,
- *          otherwise return ~0u.
- */
-static KOKKOS_FORCEINLINE_FUNCTION
-unsigned power_of_two_if_valid( const unsigned N )
-{
-  unsigned p = ~0u ;
-  if ( N && ! ( N & ( N - 1 ) ) ) {
-#if defined( __CUDA_ARCH__ )
-    p = __ffs(N) - 1 ;
-#elif defined( __GNUC__ ) || defined( __GNUG__ )
-    p = __builtin_ffs(N) - 1 ;
-#elif defined( __INTEL_COMPILER )
-    p = _bit_scan_forward(N);
-#else
-    p = 0 ;
-    for ( unsigned j = 1 ; ! ( N & j ) ; j <<= 1 ) { ++p ; }
-#endif
-  }
-  return p ;
-}
-
-//----------------------------------------------------------------------------
-
-template< typename T , T v , bool NonZero = ( v != T(0) ) >
-struct integral_nonzero_constant
-{
-  // Declaration of 'static const' causes an unresolved linker symbol in debug
-  // static const T value = v ;
-  enum { value = T(v) };
-  typedef T value_type ;
-  typedef integral_nonzero_constant<T,v> type ;
-  KOKKOS_INLINE_FUNCTION integral_nonzero_constant( const T & ) {}
-};
-
-template< typename T , T zero >
-struct integral_nonzero_constant<T,zero,false>
-{
-  const T value ;
-  typedef T value_type ;
-  typedef integral_nonzero_constant<T,0> type ;
-  KOKKOS_INLINE_FUNCTION integral_nonzero_constant( const T & v ) : value(v) {}
-};
-
-//----------------------------------------------------------------------------
-
-template <typename T> struct is_integral : public false_ {};
-
-template <> struct is_integral<int8_t>  : public true_ {};
-template <> struct is_integral<int16_t> : public true_ {};
-template <> struct is_integral<int32_t> : public true_ {};
-template <> struct is_integral<int64_t> : public true_ {};
-
-template <> struct is_integral<uint8_t>  : public true_ {};
-template <> struct is_integral<uint16_t> : public true_ {};
-template <> struct is_integral<uint32_t> : public true_ {};
-template <> struct is_integral<uint64_t> : public true_ {};
-
-} // namespace Impl
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#endif /* #ifndef KOKKOSTRAITS_HPP */
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewDefault.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewDefault.hpp
deleted file mode 100644
index bc0fb2540a..0000000000
--- a/lib/kokkos/core/src/impl/Kokkos_ViewDefault.hpp
+++ /dev/null
@@ -1,2107 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_VIEWDEFAULT_HPP
-#define KOKKOS_VIEWDEFAULT_HPP
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-template<class DstHandleType, class SrcHandleType>
-KOKKOS_INLINE_FUNCTION
-void static assign_from_handle(typename DstHandleType::type& dst_handle,
-    typename enable_if< !is_same<DstHandleType,SrcHandleType>::value ,
-    const typename SrcHandleType::type& >::type src_handle) {
-  dst_handle = SrcHandleType::get_raw_ptr(src_handle);
-}
-
-template<class DstHandleType, class SrcHandleType>
-KOKKOS_INLINE_FUNCTION
-void static assign_from_handle(typename DstHandleType::type& dst_handle,
-    typename enable_if< is_same<DstHandleType,SrcHandleType>::value ,
-          const typename SrcHandleType::type& >::type src_handle) {
-  dst_handle = src_handle;
-}
-
-template<>
-struct ViewAssignment< ViewDefault , ViewDefault , void >
-{
-  typedef ViewDefault Specialize ;
-
-  //------------------------------------
-  /** \brief  Compatible value and shape */
-
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const typename enable_if<(
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> ,
-                                    ViewTraits<ST,SL,SD,SM> >::value
-                    ||
-                    ( ViewAssignable< ViewTraits<DT,DL,DD,DM> ,
-                                      ViewTraits<ST,SL,SD,SM> >::assignable_value
-                      &&
-                      ShapeCompatible< typename ViewTraits<DT,DL,DD,DM>::shape_type ,
-                                       typename ViewTraits<ST,SL,SD,SM>::shape_type >::value
-                      &&
-                      is_same< typename ViewTraits<DT,DL,DD,DM>::array_layout,LayoutStride>::value )
-                  )>::type * = 0 )
-  {
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-
-    dst.m_offset_map.assign( src.m_offset_map );
-
-    dst.m_tracking = src.m_tracking ;
-
-    assign_from_handle<typename View<DT,DL,DD,DM,Specialize>::data_handle_type,
-                       typename View<ST,SL,SD,SM,Specialize>::data_handle_type>
-    (dst.m_ptr_on_device,src.m_ptr_on_device);
-
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-
-  //------------------------------------
-  /** \brief  Extract Rank-0 from Rank-1 */
-
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> ,
-                                    ViewTraits<ST,SL,SD,SM> >::assignable_value &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank == 0 ) &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 1 )
-                  ), unsigned >::type i0 )
-  {
-    assert_shape_bounds( src.m_offset_map , 1 , i0 );
-
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-
-    dst.m_tracking = src.m_tracking ;
-
-    dst.m_ptr_on_device = src.ptr_on_device() + i0 ;
-
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-
-  //------------------------------------
-  /** \brief  Extract Rank-0 from Rank-2 */
-
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> ,
-                                    ViewTraits<ST,SL,SD,SM> >::assignable_value &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank == 0 ) &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 2 )
-                  ), unsigned >::type i0 ,
-                  const unsigned i1 )
-  {
-    assert_shape_bounds( src.m_offset_map , 2 , i0 , i1 );
-
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-
-    dst.m_tracking = src.m_tracking ;
-
-    dst.m_ptr_on_device = src.ptr_on_device() + src.m_offset_map(i0,i1);
-
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-
-  //------------------------------------
-  /** \brief  Extract Rank-0 from Rank-3 */
-
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> ,
-                                    ViewTraits<ST,SL,SD,SM> >::assignable_value &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank == 0 ) &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 3 )
-                  ), unsigned >::type i0 ,
-                  const unsigned i1 ,
-                  const unsigned i2 )
-  {
-    assert_shape_bounds( src.m_offset_map, 3, i0, i1, i2 );
-
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-
-    dst.m_tracking = src.m_tracking ;
-
-    dst.m_ptr_on_device = src.ptr_on_device() + src.m_offset_map(i0,i1,i2);
-
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-
-  //------------------------------------
-  /** \brief  Extract Rank-0 from Rank-4 */
-
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> ,
-                                    ViewTraits<ST,SL,SD,SM> >::assignable_value &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank == 0 ) &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 4 )
-                  ), unsigned >::type i0 ,
-                  const unsigned i1 ,
-                  const unsigned i2 ,
-                  const unsigned i3 )
-  {
-    assert_shape_bounds( src.m_offset_map, 4, i0, i1, i2, i3 );
-
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-
-    dst.m_tracking = src.m_tracking ;
-
-    dst.m_ptr_on_device = src.ptr_on_device() + src.m_offset_map(i0,i1,i2,i3);
-
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-
-  //------------------------------------
-  /** \brief  Extract Rank-0 from Rank-5 */
-
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> ,
-                                    ViewTraits<ST,SL,SD,SM> >::assignable_value &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank == 0 ) &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 5 )
-                  ), unsigned >::type i0 ,
-                  const unsigned i1 ,
-                  const unsigned i2 ,
-                  const unsigned i3 ,
-                  const unsigned i4 )
-  {
-    assert_shape_bounds( src.m_offset_map, 5, i0, i1, i2, i3, i4);
-
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-
-    dst.m_tracking = src.m_tracking ;
-
-    dst.m_ptr_on_device = src.ptr_on_device() + src.m_offset_map(i0,i1,i2,i3,i4);
-
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-
-  //------------------------------------
-  /** \brief  Extract Rank-0 from Rank-6 */
-
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> ,
-                                    ViewTraits<ST,SL,SD,SM> >::assignable_value &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank == 0 ) &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 6 )
-                  ), unsigned >::type i0 ,
-                  const unsigned i1 ,
-                  const unsigned i2 ,
-                  const unsigned i3 ,
-                  const unsigned i4 ,
-                  const unsigned i5 )
-  {
-    assert_shape_bounds( src.m_offset_map, 6, i0, i1, i2, i3, i4, i5);
-
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-
-    dst.m_tracking = src.m_tracking ;
-
-    dst.m_ptr_on_device = src.ptr_on_device() + src.m_offset_map(i0,i1,i2,i3,i4,i5);
-
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-
-  //------------------------------------
-  /** \brief  Extract Rank-0 from Rank-7 */
-
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> ,
-                                    ViewTraits<ST,SL,SD,SM> >::assignable_value &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank == 0 ) &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 7 )
-                  ), unsigned >::type i0 ,
-                  const unsigned i1 ,
-                  const unsigned i2 ,
-                  const unsigned i3 ,
-                  const unsigned i4 ,
-                  const unsigned i5 ,
-                  const unsigned i6 )
-  {
-    assert_shape_bounds( src.m_offset_map, 7, i0, i1, i2, i3, i4, i5, i6 );
-
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-
-    dst.m_tracking = src.m_tracking ;
-
-    dst.m_ptr_on_device = src.ptr_on_device() + src.m_offset_map(i0,i1,i2,i3,i4,i5,i6);
-
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-
-  //------------------------------------
-  /** \brief  Extract Rank-0 from Rank-8 */
-
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> ,
-                                    ViewTraits<ST,SL,SD,SM> >::assignable_value &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank == 0 ) &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 8 )
-                  ), unsigned >::type i0 ,
-                  const unsigned i1 ,
-                  const unsigned i2 ,
-                  const unsigned i3 ,
-                  const unsigned i4 ,
-                  const unsigned i5 ,
-                  const unsigned i6 ,
-                  const unsigned i7 )
-  {
-    assert_shape_bounds( src.m_offset_map, 8, i0, i1, i2, i3, i4, i5, i6, i7 );
-
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-
-    dst.m_tracking = src.m_tracking ;
-
-    dst.m_ptr_on_device = src.ptr_on_device() + src.m_offset_map(i0,i1,i2,i3,i4,i5,i6,i7);
-
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-
-  //------------------------------------
-  /** \brief  Extract Rank-1 array from range of Rank-1 array, either layout */
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM ,
-            typename iType >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const std::pair<iType,iType> & range ,
-                  typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
-                    &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 1 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank == 1 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 1 )
-                  ) >::type * = 0 )
-  {
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-
-    dst.m_offset_map.N0 = 0 ;
-    dst.m_ptr_on_device = 0 ;
-
-    if ( range.first < range.second ) {
-      assert_shape_bounds( src.m_offset_map , 1 , range.first );
-      assert_shape_bounds( src.m_offset_map , 1 , range.second - 1 );
-
-      dst.m_tracking      = src.m_tracking ;
-      dst.m_offset_map.N0 = range.second - range.first ;
-      dst.m_ptr_on_device = src.ptr_on_device() + range.first ;
-
-      dst.m_tracking.increment( dst.ptr_on_device() );
-    }
-  }
-
-  //------------------------------------
-  /** \brief  Extract Rank-1 array from LayoutLeft Rank-2 array, using ALL as first argument. */
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const ALL & ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
-                    &&
-                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutLeft >::value
-                    &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 2 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank == 1 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 1 )
-                  ), unsigned >::type i1 )
-  {
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-
-    dst.m_tracking      = src.m_tracking ;
-    dst.m_offset_map.N0 = src.m_offset_map.N0 ;
-    dst.m_ptr_on_device = src.ptr_on_device() + src.m_offset_map(0,i1);
-
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-
-
-  //------------------------------------
-  /** \brief  Extract Rank-1 array from LayoutLeft Rank-2 array, using a row range as first argument. */
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM ,
-            typename IndexType >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const std::pair<IndexType, IndexType>& rowRange,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
-                    &&
-                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutLeft >::value
-                    &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 2 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank == 1 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 1 )
-                  ), IndexType >::type columnIndex )
-  {
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-
-    if (rowRange.first < rowRange.second) { // valid row range
-      dst.m_tracking = src.m_tracking;
-      dst.m_offset_map.N0 = rowRange.second - rowRange.first;
-      dst.m_ptr_on_device = src.ptr_on_device () +
-        src.m_offset_map (rowRange.first, columnIndex);
-
-      dst.m_tracking.increment( dst.ptr_on_device() );
-    }
-    else { // not a valid row range
-      dst.m_offset_map.N0 = 0;
-      dst.m_ptr_on_device = 0;
-    }
-  }
-
-
-  //------------------------------------
-  /** \brief  Extract Rank-1 array from LayoutRight Rank-2 array. */
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const unsigned i0 ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
-                    &&
-                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
-                    &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 2 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank == 1 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 1 )
-                  ), ALL >::type & )
-  {
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-
-    dst.m_tracking      = src.m_tracking ;
-    dst.m_offset_map.N0 = src.m_offset_map.N1 ;
-    dst.m_ptr_on_device = src.ptr_on_device() + src.m_offset_map(i0,0);
-
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-
-  //------------------------------------
-  /** \brief  Extract Rank-2 array from LayoutLeft Rank-2 array. */
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM ,
-            typename iType >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const std::pair<iType,iType> & range ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
-                    &&
-                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutLeft >::value
-                    &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 2 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank == 2 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 2 )
-                  ), unsigned >::type i1 )
-  {
-    assert_shape_bounds( src.m_offset_map , 2 , range.first , i1 );
-    assert_shape_bounds( src.m_offset_map , 2 , range.second - 1 , i1 );
-
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-
-    if ( range.first < range.second ) {
-      dst.m_tracking      = src.m_tracking ;
-      dst.m_offset_map.N0 = range.second - range.first ;
-      dst.m_offset_map.N1 = 1 ;
-      dst.m_offset_map.S0 = range.second - range.first ;
-      dst.m_ptr_on_device = src.ptr_on_device() + src.m_offset_map(range.first,i1);
-
-      dst.m_tracking.increment( dst.ptr_on_device() );
-    }
-  }
-
-  //------------------------------------
-  /** \brief  Extract Rank-2 array from LayoutLeft Rank-2 array. */
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const ALL & ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
-                    &&
-                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutLeft >::value
-                    &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 2 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank == 2 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 2 )
-                  ), unsigned >::type i1 )
-  {
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-
-    dst.m_tracking      = src.m_tracking ;
-    dst.m_offset_map.N0 = src.m_offset_map.N0 ;
-    dst.m_offset_map.N1 = 1 ;
-
-    dst.m_offset_map.S0 = src.m_offset_map.N0 ;
-    dst.m_ptr_on_device = src.ptr_on_device() + src.m_offset_map(0,i1);
-
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-
-  //------------------------------------
-  /** \brief  Extract Rank-2 array from LayoutRight Rank-2 array. */
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const unsigned i0 ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
-                    &&
-                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
-                    &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 2 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank == 2 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 2 )
-                  ), ALL >::type & )
-  {
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-
-    dst.m_tracking      = src.m_tracking ;
-    dst.m_offset_map.N0 = 1 ;
-    dst.m_offset_map.N1 = src.m_offset_map.N1 ;
-    dst.m_offset_map.SR = src.m_offset_map.SR ;
-    dst.m_ptr_on_device = src.ptr_on_device() + src.m_offset_map(i0,0);
-
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-  //------------------------------------
-  /** \brief  Extract LayoutRight Rank-N array from range of LayoutRight Rank-N array */
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM ,
-            typename iType >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const std::pair<iType,iType> & range ,
-                  typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::value
-                    &&
-                    Impl::is_same< typename ViewTraits<DT,DL,DD,DM>::array_layout , LayoutRight >::value
-                    &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank > 1 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic > 0 )
-                  )>::type * = 0 )
-  {
-    //typedef ViewTraits<DT,DL,DD,DM> traits_type ; // unused
-    //typedef typename traits_type::shape_type shape_type ; // unused
-    //typedef typename View<DT,DL,DD,DM,Specialize>::stride_type stride_type ; // unused
-
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-
-    dst.m_offset_map.assign( 0, 0, 0, 0, 0, 0, 0, 0 );
-
-    dst.m_ptr_on_device = 0 ;
-
-    if ( ( range.first == range.second ) ||
-         ( (src.capacity()==0u) && (range.second<src.m_offset_map.N0) )) {
-      dst.m_offset_map.assign( 0 , src.m_offset_map.N1 , src.m_offset_map.N2 , src.m_offset_map.N3 ,
-                                   src.m_offset_map.N4 , src.m_offset_map.N5 , src.m_offset_map.N6 , src.m_offset_map.N7 );
-      dst.m_offset_map.SR = src.m_offset_map.SR ;
-    }
-    else if ( (range.first < range.second) ) {
-      assert_shape_bounds( src.m_offset_map , 8 , range.first ,      0,0,0,0,0,0,0);
-      assert_shape_bounds( src.m_offset_map , 8 , range.second - 1 , 0,0,0,0,0,0,0);
-
-      dst.m_offset_map.assign( range.second - range.first
-                             , src.m_offset_map.N1 , src.m_offset_map.N2 , src.m_offset_map.N3
-                             , src.m_offset_map.N4 , src.m_offset_map.N5 , src.m_offset_map.N6 , src.m_offset_map.N7 );
-
-      dst.m_offset_map.SR = src.m_offset_map.SR ;
-
-      dst.m_tracking      = src.m_tracking ;
-
-      dst.m_ptr_on_device = src.ptr_on_device() + range.first * src.m_offset_map.SR ;
-
-      dst.m_tracking.increment( dst.ptr_on_device() );
-    }
-  }
-
-  //------------------------------------
-  /** \brief  Extract rank-2 from rank-2 array */
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM ,
-            typename iType0 , typename iType1 >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const std::pair<iType0,iType0> & range0 ,
-                  const std::pair<iType1,iType1> & range1 ,
-                  typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::value
-                    &&
-                    ViewTraits<DT,DL,DD,DM>::rank == 2
-                    &&
-                    ViewTraits<DT,DL,DD,DM>::rank_dynamic == 2
-                  ) >::type * = 0 )
-  {
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-    dst.m_offset_map.assign(0,0,0,0, 0,0,0,0);
-    dst.m_ptr_on_device = 0 ;
-
-    if ( (range0.first == range0.second) ||
-         (range1.first == range1.second) ||
-         ( ( src.capacity() == 0u ) &&
-           ( long(range0.second) < long(src.m_offset_map.N0) ) &&
-           ( long(range1.second) < long(src.m_offset_map.N1) ) ) ) {
-
-      dst.m_offset_map.assign( src.m_offset_map );
-      dst.m_offset_map.N0 = range0.second - range0.first ;
-      dst.m_offset_map.N1 = range1.second - range1.first ;
-    }
-    else if ( (range0.first < range0.second && range1.first < range1.second) ) {
-
-      assert_shape_bounds( src.m_offset_map , 2 , range0.first , range1.first );
-      assert_shape_bounds( src.m_offset_map , 2 , range0.second - 1 , range1.second - 1 );
-
-      dst.m_offset_map.assign( src.m_offset_map );
-      dst.m_offset_map.N0 = range0.second - range0.first ;
-      dst.m_offset_map.N1 = range1.second - range1.first ;
-
-      dst.m_tracking = src.m_tracking ;
-
-      dst.m_ptr_on_device = src.ptr_on_device() + src.m_offset_map(range0.first,range1.first);
-
-      dst.m_tracking.increment( dst.ptr_on_device() );
-    }
-  }
-
-  //------------------------------------
-  /** \brief  Extract rank-2 from rank-2 array */
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM ,
-            typename iType >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  ALL ,
-                  const std::pair<iType,iType> & range1 ,
-                  typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::value
-                    &&
-                    ViewTraits<DT,DL,DD,DM>::rank == 2
-                    &&
-                    ViewTraits<DT,DL,DD,DM>::rank_dynamic == 2
-                  ) >::type * = 0 )
-  {
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-    dst.m_offset_map.assign(0,0,0,0, 0,0,0,0);
-    dst.m_ptr_on_device = 0 ;
-
-    if ( (range1.first == range1.second) || ( (src.capacity()==0) && (range1.second<src.m_offset_map.N1) )) {
-      dst.m_offset_map.assign(src.m_offset_map);
-      dst.m_offset_map.N1 = range1.second - range1.first ;
-    }
-    else if ( (range1.first < range1.second) ) {
-      assert_shape_bounds( src.m_offset_map , 2 , 0 , range1.first );
-      assert_shape_bounds( src.m_offset_map , 2 , src.m_offset_map.N0 - 1 , range1.second - 1 );
-
-      dst.m_offset_map.assign(src.m_offset_map);
-      dst.m_offset_map.N1 = range1.second - range1.first ;
-      dst.m_tracking      = src.m_tracking ;
-
-      dst.m_ptr_on_device = src.ptr_on_device() + src.m_offset_map(0,range1.first);
-
-      dst.m_tracking.increment( dst.ptr_on_device() );
-    }
-  }
-
-  //------------------------------------
-  /** \brief  Extract rank-2 from rank-2 array */
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM ,
-            typename iType >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const std::pair<iType,iType> & range0 ,
-                  ALL ,
-                  typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::value
-                    &&
-                    ViewTraits<DT,DL,DD,DM>::rank == 2
-                    &&
-                    ViewTraits<DT,DL,DD,DM>::rank_dynamic == 2
-                  ) >::type * = 0 )
-  {
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-    dst.m_offset_map.assign(0,0,0,0, 0,0,0,0);
-    dst.m_ptr_on_device = 0 ;
-
-    if ( (range0.first == range0.second) || ( (src.capacity()==0) && (range0.second<src.m_offset_map.N0) )) {
-      dst.m_offset_map.assign(src.m_offset_map);
-      dst.m_offset_map.N0 = range0.second - range0.first ;
-    }
-    else if ( (range0.first < range0.second) ) {
-      assert_shape_bounds( src.m_offset_map , 2 , range0.first , 0 );
-      assert_shape_bounds( src.m_offset_map , 2 , range0.second - 1 , src.m_offset_map.N1 - 1 );
-
-      dst.m_offset_map.assign(src.m_offset_map);
-      dst.m_offset_map.N0 = range0.second - range0.first ;
-      dst.m_tracking = src.m_tracking ;
-
-      dst.m_ptr_on_device = src.ptr_on_device() + src.m_offset_map(range0.first,0);
-
-      dst.m_tracking.increment( dst.ptr_on_device() );
-    }
-  }
-
-  //------------------------------------
-  /** \brief  Extract Rank-2 array from LayoutRight Rank-3 array. */
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const unsigned i0 ,
-                  const ALL & ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
-                    &&
-                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
-                    &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 3 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank == 2 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 2 )
-                  ), ALL >::type & )
-  {
-    //typedef ViewTraits<DT,DL,DD,DM> traits_type ; // unused
-
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-
-    dst.m_tracking      = src.m_tracking ;
-    dst.m_offset_map.N0 = src.m_offset_map.N1 ;
-    dst.m_offset_map.N1 = src.m_offset_map.N2 ;
-    dst.m_offset_map.SR = dst.m_offset_map.N1 ;
-    dst.m_ptr_on_device = &src(i0,0,0);
-
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-
-  //------------------------------------
-  /** \brief  Extract Rank-2 array from LayoutRight Rank-4 array. */
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const unsigned i0 ,
-                  const unsigned i1 ,
-                  const ALL & ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
-                    &&
-                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
-                    &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 4 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank == 2 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 2 )
-                  ), ALL >::type & )
-  {
-    //typedef ViewTraits<DT,DL,DD,DM> traits_type ; // unused
-
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-
-    dst.m_tracking      = src.m_tracking ;
-    dst.m_offset_map.N0 = src.m_offset_map.N2 ;
-    dst.m_offset_map.N1 = src.m_offset_map.N3 ;
-    dst.m_offset_map.SR = dst.m_offset_map.N1 ;
-    dst.m_ptr_on_device = &src(i0,i1,0,0);
-
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-
-  //------------------------------------
-  /** \brief  Extract Rank-2 array from LayoutRight Rank-5 array. */
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const unsigned i0 ,
-                  const unsigned i1 ,
-                  const unsigned i2 ,
-                  const ALL & ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
-                    &&
-                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
-                    &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 5 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank == 2 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 2 )
-                  ), ALL >::type & )
-  {
-    //typedef ViewTraits<DT,DL,DD,DM> traits_type ; // unused
-
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-
-    dst.m_tracking      = src.m_tracking ;
-    dst.m_offset_map.N0 = src.m_offset_map.N3 ;
-    dst.m_offset_map.N1 = src.m_offset_map.N4 ;
-    dst.m_offset_map.SR = dst.m_offset_map.N1 ;
-    dst.m_ptr_on_device = &src(i0,i1,i2,0,0);
-
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-
-
-  //------------------------------------
-  /** \brief  Extract Rank-2 array from LayoutRight Rank-6 array. */
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const unsigned i0 ,
-                  const unsigned i1 ,
-                  const unsigned i2 ,
-                  const unsigned i3 ,
-                  const ALL & ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
-                    &&
-                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
-                    &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 6 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank == 2 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 2 )
-                  ), ALL >::type & )
-  {
-    //typedef ViewTraits<DT,DL,DD,DM> traits_type ; // unused
-
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-
-    dst.m_tracking      = src.m_tracking ;
-    dst.m_offset_map.N0 = src.m_offset_map.N4 ;
-    dst.m_offset_map.N1 = src.m_offset_map.N5 ;
-    dst.m_offset_map.SR = dst.m_offset_map.N1 ;
-    dst.m_ptr_on_device = &src(i0,i1,i2,i3,0,0);
-
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-
-  //------------------------------------
-  /** \brief  Extract Rank-2 array from LayoutRight Rank-7 array. */
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const unsigned i0 ,
-                  const unsigned i1 ,
-                  const unsigned i2 ,
-                  const unsigned i3 ,
-                  const unsigned i4 ,
-                  const ALL & ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
-                    &&
-                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
-                    &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 7 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank == 2 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 2 )
-                  ), ALL >::type & )
-  {
-    //typedef ViewTraits<DT,DL,DD,DM> traits_type ; // unused
-
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-
-    dst.m_tracking      = src.m_tracking ;
-    dst.m_offset_map.N0 = src.m_offset_map.N5 ;
-    dst.m_offset_map.N1 = src.m_offset_map.N6 ;
-    dst.m_offset_map.SR = dst.m_offset_map.N1 ;
-    dst.m_ptr_on_device = &src(i0,i1,i2,i3,i4,0,0);
-
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-
-
-  //------------------------------------
-  /** \brief  Extract Rank-2 array from LayoutRight Rank-8 array. */
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const unsigned i0 ,
-                  const unsigned i1 ,
-                  const unsigned i2 ,
-                  const unsigned i3 ,
-                  const unsigned i4 ,
-                  const unsigned i5 ,
-                  const ALL & ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
-                    &&
-                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
-                    &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 8 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank == 2 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 2 )
-                  ), ALL >::type & )
-  {
-    //typedef ViewTraits<DT,DL,DD,DM> traits_type ; // unused
-
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-
-    dst.m_tracking      = src.m_tracking ;
-    dst.m_offset_map.N0 = src.m_offset_map.N6 ;
-    dst.m_offset_map.N1 = src.m_offset_map.N7 ;
-    dst.m_offset_map.SR = dst.m_offset_map.N1 ;
-    dst.m_ptr_on_device = &src(i0,i1,i2,i3,i4,i5,0,0);
-
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-
-  //------------------------------------
-  /** \brief  Extract Rank-3 array from LayoutRight Rank-4 array. */
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const unsigned i0 ,
-                  const ALL & ,
-                  const ALL & ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
-                    &&
-                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
-                    &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 4 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank == 3 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 3 )
-                  ), ALL >::type & )
-  {
-    //typedef ViewTraits<DT,DL,DD,DM> traits_type ; // unused
-
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-
-    dst.m_tracking      = src.m_tracking ;
-    dst.m_offset_map.N0 = src.m_offset_map.N1 ;
-    dst.m_offset_map.N1 = src.m_offset_map.N2 ;
-    dst.m_offset_map.N2 = src.m_offset_map.N3 ;
-    dst.m_offset_map.SR = dst.m_offset_map.N1 * dst.m_offset_map.N2 ;
-    dst.m_ptr_on_device = &src(i0,0,0,0);
-
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-
-  //------------------------------------
-  /** \brief  Extract Rank-3 array from LayoutRight Rank-5 array. */
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const unsigned i0 ,
-                  const unsigned i1 ,
-                  const ALL & ,
-                  const ALL & ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
-                    &&
-                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
-                    &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 5 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank == 3 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 3 )
-                  ), ALL >::type & )
-  {
-    //typedef ViewTraits<DT,DL,DD,DM> traits_type ; // unused
-
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-
-    dst.m_tracking      = src.m_tracking ;
-    dst.m_offset_map.N0 = src.m_offset_map.N2 ;
-    dst.m_offset_map.N1 = src.m_offset_map.N3 ;
-    dst.m_offset_map.N2 = src.m_offset_map.N4 ;
-    dst.m_offset_map.SR = dst.m_offset_map.N1 * dst.m_offset_map.N2 ;
-    dst.m_ptr_on_device = &src(i0,i1,0,0,0);
-
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-
-  //------------------------------------
-  /** \brief  Extract Rank-3 array from LayoutRight Rank-6 array. */
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const unsigned i0 ,
-                  const unsigned i1 ,
-                  const unsigned i2 ,
-                  const ALL & ,
-                  const ALL & ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
-                    &&
-                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
-                    &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 6 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank == 3 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 3 )
-                  ), ALL >::type & )
-  {
-    //typedef ViewTraits<DT,DL,DD,DM> traits_type ; // unused
-
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-
-    dst.m_tracking      = src.m_tracking ;
-    dst.m_offset_map.N0 = src.m_offset_map.N3 ;
-    dst.m_offset_map.N1 = src.m_offset_map.N4 ;
-    dst.m_offset_map.N2 = src.m_offset_map.N5 ;
-    dst.m_offset_map.SR = dst.m_offset_map.N1 * dst.m_offset_map.N2 ;
-    dst.m_ptr_on_device = &src(i0,i1,i2,0,0,0);
-
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-
-  //------------------------------------
-  /** \brief  Extract Rank-3 array from LayoutRight Rank-7 array. */
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const unsigned i0 ,
-                  const unsigned i1 ,
-                  const unsigned i2 ,
-                  const unsigned i3 ,
-                  const ALL & ,
-                  const ALL & ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
-                    &&
-                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
-                    &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 7 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank == 3 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 3 )
-                  ), ALL >::type & )
-  {
-    //typedef ViewTraits<DT,DL,DD,DM> traits_type ; // unused
-
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-
-    dst.m_tracking      = src.m_tracking ;
-    dst.m_offset_map.N0 = src.m_offset_map.N4 ;
-    dst.m_offset_map.N1 = src.m_offset_map.N5 ;
-    dst.m_offset_map.N2 = src.m_offset_map.N6 ;
-    dst.m_offset_map.SR = dst.m_offset_map.N1 * dst.m_offset_map.N2 ;
-    dst.m_ptr_on_device = &src(i0,i1,i2,i3,0,0,0);
-
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-
-  //------------------------------------
-  /** \brief  Extract Rank-3 array from LayoutRight Rank-8 array. */
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const unsigned i0 ,
-                  const unsigned i1 ,
-                  const unsigned i2 ,
-                  const unsigned i3 ,
-                  const unsigned i4 ,
-                  const ALL & ,
-                  const ALL & ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
-                    &&
-                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
-                    &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 8 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank == 3 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 3 )
-                  ), ALL >::type & )
-  {
-    //typedef ViewTraits<DT,DL,DD,DM> traits_type ; // unused
-
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-
-    dst.m_tracking      = src.m_tracking ;
-    dst.m_offset_map.N0 = src.m_offset_map.N5 ;
-    dst.m_offset_map.N1 = src.m_offset_map.N6 ;
-    dst.m_offset_map.N2 = src.m_offset_map.N7 ;
-    dst.m_offset_map.SR = dst.m_offset_map.N1 * dst.m_offset_map.N2 ;
-    dst.m_ptr_on_device = &src(i0,i1,i2,i3,i4,0,0,0);
-
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-
-  //------------------------------------
-  /** \brief  Extract Rank-4 array from LayoutRight Rank-5 array. */
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const unsigned i0 ,
-                  const ALL & ,
-                  const ALL & ,
-                  const ALL & ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
-                    &&
-                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
-                    &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 5 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank == 4 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 4 )
-                  ), ALL >::type & )
-  {
-    //typedef ViewTraits<DT,DL,DD,DM> traits_type ; // unused
-
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-
-    dst.m_tracking      = src.m_tracking ;
-    dst.m_offset_map.N0 = src.m_offset_map.N1 ;
-    dst.m_offset_map.N1 = src.m_offset_map.N2 ;
-    dst.m_offset_map.N2 = src.m_offset_map.N3 ;
-    dst.m_offset_map.N3 = src.m_offset_map.N4 ;
-    dst.m_offset_map.SR = dst.m_offset_map.N1 * dst.m_offset_map.N2 *
-                          dst.m_offset_map.N3 ;
-    dst.m_ptr_on_device = &src(i0,0,0,0,0);
-
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-
-  //------------------------------------
-  /** \brief  Extract Rank-4 array from LayoutRight Rank-6 array. */
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const unsigned i0 ,
-                  const unsigned i1 ,
-                  const ALL & ,
-                  const ALL & ,
-                  const ALL & ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
-                    &&
-                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
-                    &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 6 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank == 4 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 4 )
-                  ), ALL >::type & )
-  {
-    //typedef ViewTraits<DT,DL,DD,DM> traits_type ; // unused
-
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-
-    dst.m_tracking      = src.m_tracking ;
-    dst.m_offset_map.N0 = src.m_offset_map.N2 ;
-    dst.m_offset_map.N1 = src.m_offset_map.N3 ;
-    dst.m_offset_map.N2 = src.m_offset_map.N4 ;
-    dst.m_offset_map.N3 = src.m_offset_map.N5 ;
-    dst.m_offset_map.SR = dst.m_offset_map.N1 * dst.m_offset_map.N2 *
-                          dst.m_offset_map.N3 ;
-    dst.m_ptr_on_device = &src(i0,i1,0,0,0,0);
-
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-
-  //------------------------------------
-  /** \brief  Extract Rank-4 array from LayoutRight Rank-7 array. */
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const unsigned i0 ,
-                  const unsigned i1 ,
-                  const unsigned i2 ,
-                  const ALL & ,
-                  const ALL & ,
-                  const ALL & ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
-                    &&
-                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
-                    &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 7 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank == 4 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 4 )
-                  ), ALL >::type & )
-  {
-    //typedef ViewTraits<DT,DL,DD,DM> traits_type ; // unused
-
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-
-    dst.m_tracking      = src.m_tracking ;
-    dst.m_offset_map.N0 = src.m_offset_map.N3 ;
-    dst.m_offset_map.N1 = src.m_offset_map.N4 ;
-    dst.m_offset_map.N2 = src.m_offset_map.N5 ;
-    dst.m_offset_map.N3 = src.m_offset_map.N6 ;
-    dst.m_offset_map.SR = dst.m_offset_map.N1 * dst.m_offset_map.N2 *
-                          dst.m_offset_map.N3 ;
-    dst.m_ptr_on_device = &src(i0,i1,i2,0,0,0,0);
-
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-
-  //------------------------------------
-  /** \brief  Extract Rank-4 array from LayoutRight Rank-8 array. */
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const unsigned i0 ,
-                  const unsigned i1 ,
-                  const unsigned i2 ,
-                  const unsigned i3 ,
-                  const ALL & ,
-                  const ALL & ,
-                  const ALL & ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
-                    &&
-                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
-                    &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 8 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank == 4 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 4 )
-                  ), ALL >::type & )
-  {
-    //typedef ViewTraits<DT,DL,DD,DM> traits_type ; // unused
-
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-
-    dst.m_tracking      = src.m_tracking ;
-    dst.m_offset_map.N0 = src.m_offset_map.N4 ;
-    dst.m_offset_map.N1 = src.m_offset_map.N5 ;
-    dst.m_offset_map.N2 = src.m_offset_map.N6 ;
-    dst.m_offset_map.N3 = src.m_offset_map.N7 ;
-    dst.m_offset_map.SR = dst.m_offset_map.N1 * dst.m_offset_map.N2 *
-                          dst.m_offset_map.N3 ;
-    dst.m_ptr_on_device = &src(i0,i1,i2,i3,0,0,0,0);
-
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-
-  //------------------------------------
-  /** \brief  Extract Rank-5 array from LayoutRight Rank-6 array. */
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const unsigned i0 ,
-                  const ALL & ,
-                  const ALL & ,
-                  const ALL & ,
-                  const ALL & ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
-                    &&
-                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
-                    &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 6 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank == 5 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 5 )
-                  ), ALL >::type & )
-  {
-    //typedef ViewTraits<DT,DL,DD,DM> traits_type ; // unused
-
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-
-    dst.m_tracking      = src.m_tracking ;
-    dst.m_offset_map.N0 = src.m_offset_map.N1 ;
-    dst.m_offset_map.N1 = src.m_offset_map.N2 ;
-    dst.m_offset_map.N2 = src.m_offset_map.N3 ;
-    dst.m_offset_map.N3 = src.m_offset_map.N4 ;
-    dst.m_offset_map.N4 = src.m_offset_map.N5 ;
-    dst.m_offset_map.SR = dst.m_offset_map.N1 * dst.m_offset_map.N2 *
-                          dst.m_offset_map.N3 * dst.m_offset_map.N4 ;
-    dst.m_ptr_on_device = &src(i0,0,0,0,0,0);
-
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-
-  //------------------------------------
-  /** \brief  Extract Rank-5 array from LayoutRight Rank-7 array. */
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const unsigned i0 ,
-                  const unsigned i1 ,
-                  const ALL & ,
-                  const ALL & ,
-                  const ALL & ,
-                  const ALL & ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
-                    &&
-                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
-                    &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 7 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank == 5 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 5 )
-                  ), ALL >::type & )
-  {
-    //typedef ViewTraits<DT,DL,DD,DM> traits_type ; // unused
-
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-
-    dst.m_tracking      = src.m_tracking ;
-    dst.m_offset_map.N0 = src.m_offset_map.N2 ;
-    dst.m_offset_map.N1 = src.m_offset_map.N3 ;
-    dst.m_offset_map.N2 = src.m_offset_map.N4 ;
-    dst.m_offset_map.N3 = src.m_offset_map.N5 ;
-    dst.m_offset_map.N4 = src.m_offset_map.N6 ;
-    dst.m_offset_map.SR = dst.m_offset_map.N1 * dst.m_offset_map.N2 *
-                          dst.m_offset_map.N3 * dst.m_offset_map.N4 ;
-    dst.m_ptr_on_device = &src(i0,i1,0,0,0,0,0);
-
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-
-  //------------------------------------
-  /** \brief  Extract Rank-5 array from LayoutRight Rank-8 array. */
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const unsigned i0 ,
-                  const unsigned i1 ,
-                  const unsigned i2 ,
-                  const ALL & ,
-                  const ALL & ,
-                  const ALL & ,
-                  const ALL & ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
-                    &&
-                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
-                    &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 8 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank == 5 )
-                    &&
-                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 5 )
-                  ), ALL >::type & )
-  {
-    //typedef ViewTraits<DT,DL,DD,DM> traits_type ; // unused
-
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-
-    dst.m_tracking      = src.m_tracking ;
-    dst.m_offset_map.N0 = src.m_offset_map.N3 ;
-    dst.m_offset_map.N1 = src.m_offset_map.N4 ;
-    dst.m_offset_map.N2 = src.m_offset_map.N5 ;
-    dst.m_offset_map.N3 = src.m_offset_map.N6 ;
-    dst.m_offset_map.N4 = src.m_offset_map.N7 ;
-    dst.m_offset_map.SR = dst.m_offset_map.N1 * dst.m_offset_map.N2 *
-                          dst.m_offset_map.N3 * dst.m_offset_map.N4 ;
-    dst.m_ptr_on_device = &src(i0,i1,i2,0,0,0,0,0);
-
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-
-  //------------------------------------
-
-  template< class DT , class DL , class DD , class DM
-          , class ST , class SL , class SD , class SM
-          , class Type0
-          >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const Type0 & arg0 ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
-                    &&
-                    is_same< typename ViewTraits<DT,DL,DD,DM>::array_layout , LayoutStride >::value
-                    &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 1 )
-                    &&
-                    ( unsigned(ViewTraits<DT,DL,DD,DM>::rank) ==
-                      ( ViewOffsetRange< Type0 >::is_range ? 1u : 0 ) )
-                  )>::type * = 0 )
-  {
-    enum { src_rank = 1 };
-
-    size_t str[2] = {0,0};
-
-    src.m_offset_map.stride( str );
-
-    const size_t offset = ViewOffsetRange< Type0 >::begin( arg0 ) * str[0] ;
-
-    LayoutStride spec ;
-
-    // Collapse dimension for non-ranges
-    if ( ViewOffsetRange< Type0 >::is_range ) {
-      spec.dimension[0] = ViewOffsetRange< Type0 >::dimension( src.m_offset_map.N0 , arg0 );
-      spec.stride[0]    = str[0] ;
-    }
-    else {
-      spec.dimension[0] = 1 ;
-      spec.stride[0]    = 1 ;
-    }
-
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-    dst.m_tracking = src.m_tracking ;
-    dst.m_offset_map.assign( spec );
-    dst.m_ptr_on_device = src.ptr_on_device() + offset ;
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-
-  template< class DT , class DL , class DD , class DM
-          , class ST , class SL , class SD , class SM
-          , class Type0
-          , class Type1
-          >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const Type0 & arg0 ,
-                  const Type1 & arg1 ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
-                    &&
-                    is_same< typename ViewTraits<DT,DL,DD,DM>::array_layout , LayoutStride >::value
-                    &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 2 )
-                    &&
-                    ( unsigned(ViewTraits<DT,DL,DD,DM>::rank) ==
-                      ( ViewOffsetRange< Type0 >::is_range ? 1u : 0 ) +
-                      ( ViewOffsetRange< Type1 >::is_range ? 1u : 0 ) )
-                  )>::type * = 0 )
-  {
-    enum { src_rank = 2 };
-
-    const bool is_range[ src_rank ] =
-      { ViewOffsetRange< Type0 >::is_range
-      , ViewOffsetRange< Type1 >::is_range
-      };
-
-    const unsigned begin[ src_rank ] =
-      { static_cast<unsigned>(ViewOffsetRange< Type0 >::begin( arg0 ))
-      , static_cast<unsigned>(ViewOffsetRange< Type1 >::begin( arg1 ))
-      };
-
-    size_t stride[9] ;
-
-    src.m_offset_map.stride( stride );
-
-    LayoutStride spec ;
-
-    spec.dimension[0] = ViewOffsetRange< Type0 >::dimension( src.m_offset_map.N0 , arg0 );
-    spec.dimension[1] = ViewOffsetRange< Type1 >::dimension( src.m_offset_map.N1 , arg1 );
-    spec.stride[0]    = stride[0] ;
-    spec.stride[1]    = stride[1] ;
-
-    size_t offset = 0 ;
-
-    // Collapse dimension for non-ranges
-    for ( int i = 0 , j = 0 ; i < int(src_rank) ; ++i ) {
-      spec.dimension[j] = spec.dimension[i] ;
-      spec.stride[j]    = spec.stride[i] ;
-      offset += begin[i] * spec.stride[i] ;
-      if ( is_range[i] ) { ++j ; }
-    }
-
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-    dst.m_tracking = src.m_tracking ;
-    dst.m_offset_map.assign( spec );
-    dst.m_ptr_on_device = src.ptr_on_device() + offset ;
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-
-  template< class DT , class DL , class DD , class DM
-          , class ST , class SL , class SD , class SM
-          , class Type0
-          , class Type1
-          , class Type2
-          >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const Type0 & arg0 ,
-                  const Type1 & arg1 ,
-                  const Type2 & arg2 ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
-                    &&
-                    is_same< typename ViewTraits<DT,DL,DD,DM>::array_layout , LayoutStride >::value
-                    &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 3 )
-                    &&
-                    ( unsigned(ViewTraits<DT,DL,DD,DM>::rank) ==
-                      ( ViewOffsetRange< Type0 >::is_range ? 1u : 0 ) +
-                      ( ViewOffsetRange< Type1 >::is_range ? 1u : 0 ) +
-                      ( ViewOffsetRange< Type2 >::is_range ? 1u : 0 ) )
-                  )>::type * = 0 )
-  {
-    enum { src_rank = 3 };
-
-    const bool is_range[ src_rank ] =
-      { ViewOffsetRange< Type0 >::is_range
-      , ViewOffsetRange< Type1 >::is_range
-      , ViewOffsetRange< Type2 >::is_range
-      };
-
-    const unsigned begin[ src_rank ] =
-      { ViewOffsetRange< Type0 >::begin( arg0 )
-      , ViewOffsetRange< Type1 >::begin( arg1 )
-      , ViewOffsetRange< Type2 >::begin( arg2 )
-      };
-
-    unsigned dim[ src_rank ] =
-      { ViewOffsetRange< Type0 >::dimension( src.m_offset_map.N0 , arg0 )
-      , ViewOffsetRange< Type1 >::dimension( src.m_offset_map.N1 , arg1 )
-      , ViewOffsetRange< Type2 >::dimension( src.m_offset_map.N2 , arg2 )
-      };
-
-    size_t stride[9] = {0,0,0,0,0,0,0,0,0};
-
-    src.m_offset_map.stride( stride );
-
-    LayoutStride spec ;
-
-    size_t offset = 0 ;
-
-    // Collapse dimension for non-ranges
-    for ( int i = 0 , j = 0 ; i < int(src_rank) ; ++i ) {
-      spec.dimension[j] = dim[i] ;
-      spec.stride[j]    = stride[i] ;
-      offset += begin[i] * stride[i] ;
-      if ( is_range[i] ) { ++j ; }
-    }
-
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-    dst.m_tracking = src.m_tracking ;
-    dst.m_offset_map.assign( spec );
-    dst.m_ptr_on_device = src.ptr_on_device() + offset ;
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-
-  template< class DT , class DL , class DD , class DM
-          , class ST , class SL , class SD , class SM
-          , class Type0
-          , class Type1
-          , class Type2
-          , class Type3
-          >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const Type0 & arg0 ,
-                  const Type1 & arg1 ,
-                  const Type2 & arg2 ,
-                  const Type3 & arg3 ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
-                    &&
-                    is_same< typename ViewTraits<DT,DL,DD,DM>::array_layout , LayoutStride >::value
-                    &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 4 )
-                    &&
-                    ( unsigned(ViewTraits<DT,DL,DD,DM>::rank) ==
-                      ( ViewOffsetRange< Type0 >::is_range ? 1u : 0 ) +
-                      ( ViewOffsetRange< Type1 >::is_range ? 1u : 0 ) +
-                      ( ViewOffsetRange< Type2 >::is_range ? 1u : 0 ) +
-                      ( ViewOffsetRange< Type3 >::is_range ? 1u : 0 ) )
-                  )>::type * = 0 )
-  {
-    enum { src_rank = 4 };
-    const bool is_range[ src_rank ] =
-      { ViewOffsetRange< Type0 >::is_range
-      , ViewOffsetRange< Type1 >::is_range
-      , ViewOffsetRange< Type2 >::is_range
-      , ViewOffsetRange< Type3 >::is_range
-      };
-
-    const unsigned begin[ src_rank ] =
-      { static_cast<unsigned>(ViewOffsetRange< Type0 >::begin( arg0 ))
-      , static_cast<unsigned>(ViewOffsetRange< Type1 >::begin( arg1 ))
-      , static_cast<unsigned>(ViewOffsetRange< Type2 >::begin( arg2 ))
-      , static_cast<unsigned>(ViewOffsetRange< Type3 >::begin( arg3 ))
-      };
-
-    unsigned dim[ src_rank ] =
-      { static_cast<unsigned>(ViewOffsetRange< Type0 >::dimension( src.m_offset_map.N0 , arg0 ))
-      , static_cast<unsigned>(ViewOffsetRange< Type1 >::dimension( src.m_offset_map.N1 , arg1 ))
-      , static_cast<unsigned>(ViewOffsetRange< Type2 >::dimension( src.m_offset_map.N2 , arg2 ))
-      , static_cast<unsigned>(ViewOffsetRange< Type3 >::dimension( src.m_offset_map.N3 , arg3 ))
-      };
-
-    size_t stride[9] = {0,0,0,0,0,0,0,0,0};
-
-    src.m_offset_map.stride( stride );
-
-    LayoutStride spec ;
-
-    size_t offset = 0 ;
-
-    // Collapse dimension for non-ranges
-    for ( int i = 0 , j = 0 ; i < int(src_rank) ; ++i ) {
-      spec.dimension[j] = dim[i] ;
-      spec.stride[j]    = stride[i] ;
-      offset += begin[i] * stride[i] ;
-      if ( is_range[i] ) { ++j ; }
-    }
-
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-    dst.m_tracking = src.m_tracking ;
-    dst.m_offset_map.assign( spec );
-    dst.m_ptr_on_device = src.ptr_on_device() + offset ;
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-
-  template< class DT , class DL , class DD , class DM
-          , class ST , class SL , class SD , class SM
-          , class Type0
-          , class Type1
-          , class Type2
-          , class Type3
-          , class Type4
-          >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const Type0 & arg0 ,
-                  const Type1 & arg1 ,
-                  const Type2 & arg2 ,
-                  const Type3 & arg3 ,
-                  const Type4 & arg4 ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
-                    &&
-                    is_same< typename ViewTraits<DT,DL,DD,DM>::array_layout , LayoutStride >::value
-                    &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 5 )
-                    &&
-                    ( unsigned(ViewTraits<DT,DL,DD,DM>::rank) ==
-                      ( ViewOffsetRange< Type0 >::is_range ? 1u : 0 ) +
-                      ( ViewOffsetRange< Type1 >::is_range ? 1u : 0 ) +
-                      ( ViewOffsetRange< Type2 >::is_range ? 1u : 0 ) +
-                      ( ViewOffsetRange< Type3 >::is_range ? 1u : 0 ) +
-                      ( ViewOffsetRange< Type4 >::is_range ? 1u : 0 ) )
-                  )>::type * = 0 )
-  {
-    enum { src_rank = 5 };
-    const bool is_range[ src_rank ] =
-      { ViewOffsetRange< Type0 >::is_range
-      , ViewOffsetRange< Type1 >::is_range
-      , ViewOffsetRange< Type2 >::is_range
-      , ViewOffsetRange< Type3 >::is_range
-      , ViewOffsetRange< Type4 >::is_range
-      };
-
-    const unsigned begin[ src_rank ] =
-      { ViewOffsetRange< Type0 >::begin( arg0 )
-      , ViewOffsetRange< Type1 >::begin( arg1 )
-      , ViewOffsetRange< Type2 >::begin( arg2 )
-      , ViewOffsetRange< Type3 >::begin( arg3 )
-      , ViewOffsetRange< Type4 >::begin( arg4 )
-      };
-
-    unsigned dim[ src_rank ] =
-      { ViewOffsetRange< Type0 >::dimension( src.m_offset_map.N0 , arg0 )
-      , ViewOffsetRange< Type1 >::dimension( src.m_offset_map.N1 , arg1 )
-      , ViewOffsetRange< Type2 >::dimension( src.m_offset_map.N2 , arg2 )
-      , ViewOffsetRange< Type3 >::dimension( src.m_offset_map.N3 , arg3 )
-      , ViewOffsetRange< Type4 >::dimension( src.m_offset_map.N4 , arg4 )
-      };
-
-    size_t stride[9] = {0,0,0,0,0,0,0,0,0};
-
-    src.m_offset_map.stride( stride );
-
-    LayoutStride spec ;
-
-    size_t offset = 0 ;
-
-    // Collapse dimension for non-ranges
-    for ( int i = 0 , j = 0 ; i < int(src_rank) ; ++i ) {
-      spec.dimension[j] = dim[i] ;
-      spec.stride[j]    = stride[i] ;
-      offset += begin[i] * stride[i] ;
-      if ( is_range[i] ) { ++j ; }
-    }
-
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-    dst.m_tracking = src.m_tracking ;
-    dst.m_offset_map.assign( spec );
-    dst.m_ptr_on_device = src.ptr_on_device() + offset ;
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-
-  template< class DT , class DL , class DD , class DM
-          , class ST , class SL , class SD , class SM
-          , class Type0
-          , class Type1
-          , class Type2
-          , class Type3
-          , class Type4
-          , class Type5
-          >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const Type0 & arg0 ,
-                  const Type1 & arg1 ,
-                  const Type2 & arg2 ,
-                  const Type3 & arg3 ,
-                  const Type4 & arg4 ,
-                  const Type5 & arg5 ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
-                    &&
-                    is_same< typename ViewTraits<DT,DL,DD,DM>::array_layout , LayoutStride >::value
-                    &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 6 )
-                    &&
-                    ( unsigned(ViewTraits<DT,DL,DD,DM>::rank) ==
-                      ( ViewOffsetRange< Type0 >::is_range ? 1u : 0 ) +
-                      ( ViewOffsetRange< Type1 >::is_range ? 1u : 0 ) +
-                      ( ViewOffsetRange< Type2 >::is_range ? 1u : 0 ) +
-                      ( ViewOffsetRange< Type3 >::is_range ? 1u : 0 ) +
-                      ( ViewOffsetRange< Type4 >::is_range ? 1u : 0 ) +
-                      ( ViewOffsetRange< Type5 >::is_range ? 1u : 0 ) )
-                  )>::type * = 0 )
-  {
-    enum { src_rank = 6 };
-    const bool is_range[ src_rank ] =
-      { ViewOffsetRange< Type0 >::is_range
-      , ViewOffsetRange< Type1 >::is_range
-      , ViewOffsetRange< Type2 >::is_range
-      , ViewOffsetRange< Type3 >::is_range
-      , ViewOffsetRange< Type4 >::is_range
-      , ViewOffsetRange< Type5 >::is_range
-      };
-
-    const unsigned begin[ src_rank ] =
-      { ViewOffsetRange< Type0 >::begin( arg0 )
-      , ViewOffsetRange< Type1 >::begin( arg1 )
-      , ViewOffsetRange< Type2 >::begin( arg2 )
-      , ViewOffsetRange< Type3 >::begin( arg3 )
-      , ViewOffsetRange< Type4 >::begin( arg4 )
-      , ViewOffsetRange< Type5 >::begin( arg5 )
-      };
-
-    unsigned dim[ src_rank ] =
-      { ViewOffsetRange< Type0 >::dimension( src.m_offset_map.N0 , arg0 )
-      , ViewOffsetRange< Type1 >::dimension( src.m_offset_map.N1 , arg1 )
-      , ViewOffsetRange< Type2 >::dimension( src.m_offset_map.N2 , arg2 )
-      , ViewOffsetRange< Type3 >::dimension( src.m_offset_map.N3 , arg3 )
-      , ViewOffsetRange< Type4 >::dimension( src.m_offset_map.N4 , arg4 )
-      , ViewOffsetRange< Type5 >::dimension( src.m_offset_map.N5 , arg5 )
-      };
-
-    size_t stride[9] = {0,0,0,0,0,0,0,0,0};
-
-    src.m_offset_map.stride( stride );
-
-    LayoutStride spec ;
-
-    size_t offset = 0 ;
-
-    // Collapse dimension for non-ranges
-    for ( int i = 0 , j = 0 ; i < int(src_rank) ; ++i ) {
-      spec.dimension[j] = dim[i] ;
-      spec.stride[j]    = stride[i] ;
-      offset += begin[i] * stride[i] ;
-      if ( is_range[i] ) { ++j ; }
-    }
-
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-    dst.m_tracking = src.m_tracking ;
-    dst.m_offset_map.assign( spec );
-    dst.m_ptr_on_device = src.ptr_on_device() + offset ;
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-
-  template< class DT , class DL , class DD , class DM
-          , class ST , class SL , class SD , class SM
-          , class Type0
-          , class Type1
-          , class Type2
-          , class Type3
-          , class Type4
-          , class Type5
-          , class Type6
-          >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const Type0 & arg0 ,
-                  const Type1 & arg1 ,
-                  const Type2 & arg2 ,
-                  const Type3 & arg3 ,
-                  const Type4 & arg4 ,
-                  const Type5 & arg5 ,
-                  const Type6 & arg6 ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
-                    &&
-                    is_same< typename ViewTraits<DT,DL,DD,DM>::array_layout , LayoutStride >::value
-                    &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 7 )
-                    &&
-                    ( unsigned(ViewTraits<DT,DL,DD,DM>::rank) ==
-                      ( ViewOffsetRange< Type0 >::is_range ? 1u : 0 ) +
-                      ( ViewOffsetRange< Type1 >::is_range ? 1u : 0 ) +
-                      ( ViewOffsetRange< Type2 >::is_range ? 1u : 0 ) +
-                      ( ViewOffsetRange< Type3 >::is_range ? 1u : 0 ) +
-                      ( ViewOffsetRange< Type4 >::is_range ? 1u : 0 ) +
-                      ( ViewOffsetRange< Type5 >::is_range ? 1u : 0 ) +
-                      ( ViewOffsetRange< Type6 >::is_range ? 1u : 0 ) )
-                  )>::type * = 0 )
-  {
-    enum { src_rank = 7 };
-    const bool is_range[ src_rank ] =
-      { ViewOffsetRange< Type0 >::is_range
-      , ViewOffsetRange< Type1 >::is_range
-      , ViewOffsetRange< Type2 >::is_range
-      , ViewOffsetRange< Type3 >::is_range
-      , ViewOffsetRange< Type4 >::is_range
-      , ViewOffsetRange< Type5 >::is_range
-      , ViewOffsetRange< Type6 >::is_range
-      };
-
-    const unsigned begin[ src_rank ] =
-      { ViewOffsetRange< Type0 >::begin( arg0 )
-      , ViewOffsetRange< Type1 >::begin( arg1 )
-      , ViewOffsetRange< Type2 >::begin( arg2 )
-      , ViewOffsetRange< Type3 >::begin( arg3 )
-      , ViewOffsetRange< Type4 >::begin( arg4 )
-      , ViewOffsetRange< Type5 >::begin( arg5 )
-      , ViewOffsetRange< Type6 >::begin( arg6 )
-      };
-
-    unsigned dim[ src_rank ] =
-      { ViewOffsetRange< Type0 >::dimension( src.m_offset_map.N0 , arg0 )
-      , ViewOffsetRange< Type1 >::dimension( src.m_offset_map.N1 , arg1 )
-      , ViewOffsetRange< Type2 >::dimension( src.m_offset_map.N2 , arg2 )
-      , ViewOffsetRange< Type3 >::dimension( src.m_offset_map.N3 , arg3 )
-      , ViewOffsetRange< Type4 >::dimension( src.m_offset_map.N4 , arg4 )
-      , ViewOffsetRange< Type5 >::dimension( src.m_offset_map.N5 , arg5 )
-      , ViewOffsetRange< Type6 >::dimension( src.m_offset_map.N6 , arg6 )
-      };
-
-    size_t stride[9] = {0,0,0,0,0,0,0,0,0};
-
-    src.m_offset_map.stride( stride );
-
-    LayoutStride spec ;
-
-    size_t offset = 0 ;
-
-    // Collapse dimension for non-ranges
-    for ( int i = 0 , j = 0 ; i < int(src_rank) ; ++i ) {
-      spec.dimension[j] = dim[i] ;
-      spec.stride[j]    = stride[i] ;
-      offset += begin[i] * stride[i] ;
-      if ( is_range[i] ) { ++j ; }
-    }
-
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-    dst.m_tracking = src.m_tracking ;
-    dst.m_offset_map.assign( spec );
-    dst.m_ptr_on_device = src.ptr_on_device() + offset ;
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-
-  template< class DT , class DL , class DD , class DM
-          , class ST , class SL , class SD , class SM
-          , class Type0
-          , class Type1
-          , class Type2
-          , class Type3
-          , class Type4
-          , class Type5
-          , class Type6
-          , class Type7
-          >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const Type0 & arg0 ,
-                  const Type1 & arg1 ,
-                  const Type2 & arg2 ,
-                  const Type3 & arg3 ,
-                  const Type4 & arg4 ,
-                  const Type5 & arg5 ,
-                  const Type6 & arg6 ,
-                  const Type7 & arg7 ,
-                  const typename enable_if< (
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
-                    &&
-                    is_same< typename ViewTraits<DT,DL,DD,DM>::array_layout , LayoutStride >::value
-                    &&
-                    ( ViewTraits<ST,SL,SD,SM>::rank == 8 )
-                    &&
-                    ( unsigned(ViewTraits<DT,DL,DD,DM>::rank) ==
-                      ( ViewOffsetRange< Type0 >::is_range ? 1u : 0 ) +
-                      ( ViewOffsetRange< Type1 >::is_range ? 1u : 0 ) +
-                      ( ViewOffsetRange< Type2 >::is_range ? 1u : 0 ) +
-                      ( ViewOffsetRange< Type3 >::is_range ? 1u : 0 ) +
-                      ( ViewOffsetRange< Type4 >::is_range ? 1u : 0 ) +
-                      ( ViewOffsetRange< Type5 >::is_range ? 1u : 0 ) +
-                      ( ViewOffsetRange< Type6 >::is_range ? 1u : 0 ) +
-                      ( ViewOffsetRange< Type7 >::is_range ? 1u : 0 ) )
-                  )>::type * = 0 )
-  {
-    enum { src_rank = 8 };
-
-    const bool is_range[ src_rank ] =
-      { ViewOffsetRange< Type0 >::is_range
-      , ViewOffsetRange< Type1 >::is_range
-      , ViewOffsetRange< Type2 >::is_range
-      , ViewOffsetRange< Type3 >::is_range
-      , ViewOffsetRange< Type4 >::is_range
-      , ViewOffsetRange< Type5 >::is_range
-      , ViewOffsetRange< Type6 >::is_range
-      , ViewOffsetRange< Type7 >::is_range
-      };
-
-    const unsigned begin[ src_rank ] =
-      { ViewOffsetRange< Type0 >::begin( arg0 )
-      , ViewOffsetRange< Type1 >::begin( arg1 )
-      , ViewOffsetRange< Type2 >::begin( arg2 )
-      , ViewOffsetRange< Type3 >::begin( arg3 )
-      , ViewOffsetRange< Type4 >::begin( arg4 )
-      , ViewOffsetRange< Type5 >::begin( arg5 )
-      , ViewOffsetRange< Type6 >::begin( arg6 )
-      , ViewOffsetRange< Type7 >::begin( arg7 )
-      };
-
-    unsigned dim[ src_rank ] =
-      { ViewOffsetRange< Type0 >::dimension( src.m_offset_map.N0 , arg0 )
-      , ViewOffsetRange< Type1 >::dimension( src.m_offset_map.N1 , arg1 )
-      , ViewOffsetRange< Type2 >::dimension( src.m_offset_map.N2 , arg2 )
-      , ViewOffsetRange< Type3 >::dimension( src.m_offset_map.N3 , arg3 )
-      , ViewOffsetRange< Type4 >::dimension( src.m_offset_map.N4 , arg4 )
-      , ViewOffsetRange< Type5 >::dimension( src.m_offset_map.N5 , arg5 )
-      , ViewOffsetRange< Type6 >::dimension( src.m_offset_map.N6 , arg6 )
-      , ViewOffsetRange< Type7 >::dimension( src.m_offset_map.N7 , arg7 )
-      };
-
-    size_t stride[9] = {0,0,0,0,0,0,0,0,0};
-
-    src.m_offset_map.stride( stride );
-
-    LayoutStride spec ;
-
-    size_t offset = 0 ;
-
-    // Collapse dimension for non-ranges
-    for ( int i = 0 , j = 0 ; i < int(src_rank) ; ++i ) {
-      spec.dimension[j] = dim[i] ;
-      spec.stride[j]    = stride[i] ;
-      offset += begin[i] * stride[i] ;
-      if ( is_range[i] ) { ++j ; }
-    }
-
-    dst.m_tracking.decrement( dst.ptr_on_device() );
-
-    dst.m_tracking = src.m_tracking ;
-
-    dst.m_offset_map.assign( spec );
-
-    dst.m_ptr_on_device = src.ptr_on_device() + offset ;
-
-    dst.m_tracking.increment( dst.ptr_on_device() );
-  }
-
-  //------------------------------------
-  /** \brief  Deep copy data from compatible value type, layout, rank, and specialization.
-   *          Check the dimensions and allocation lengths at runtime.
-   */
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM >
-  inline static
-  void deep_copy( const View<DT,DL,DD,DM,Specialize> & dst ,
-                  const View<ST,SL,SD,SM,Specialize> & src ,
-                  const typename Impl::enable_if<(
-                    Impl::is_same< typename ViewTraits<DT,DL,DD,DM>::value_type ,
-                                   typename ViewTraits<ST,SL,SD,SM>::non_const_value_type >::value
-                    &&
-                    Impl::is_same< typename ViewTraits<DT,DL,DD,DM>::array_layout ,
-                                   typename ViewTraits<ST,SL,SD,SM>::array_layout >::value
-                    &&
-                    ( unsigned(ViewTraits<DT,DL,DD,DM>::rank) == unsigned(ViewTraits<ST,SL,SD,SM>::rank) )
-                  )>::type * = 0 )
-  {
-    typedef typename ViewTraits<DT,DL,DD,DM>::memory_space dst_memory_space ;
-    typedef typename ViewTraits<ST,SL,SD,SM>::memory_space src_memory_space ;
-
-    if ( dst.ptr_on_device() != src.ptr_on_device() ) {
-
-      Impl::assert_shapes_are_equal( dst.m_offset_map , src.m_offset_map );
-
-      const size_t nbytes = dst.m_offset_map.scalar_size * dst.m_offset_map.capacity();
-
-      DeepCopy< dst_memory_space , src_memory_space >( dst.ptr_on_device() , src.ptr_on_device() , nbytes );
-    }
-  }
-};
-
-//----------------------------------------------------------------------------
-
-} /* namespace Impl */
-} /* namespace Kokkos */
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#endif /* #ifndef KOKKOS_VIEWDEFAULT_HPP */
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewOffset.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewOffset.hpp
deleted file mode 100644
index d5cf3fb4ed..0000000000
--- a/lib/kokkos/core/src/impl/Kokkos_ViewOffset.hpp
+++ /dev/null
@@ -1,1106 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_VIEWOFFSET_HPP
-#define KOKKOS_VIEWOFFSET_HPP
-
-#include <Kokkos_Pair.hpp>
-#include <impl/Kokkos_Traits.hpp>
-#include <impl/Kokkos_Shape.hpp>
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-struct ALL ;
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos { namespace Impl {
-
-template < class ShapeType , class LayoutType , typename Enable = void>
-struct ViewOffset ;
-
-//----------------------------------------------------------------------------
-
-template< class T , unsigned R , typename Enable = void >
-struct AssignViewOffsetDimension ; 
-
-template< class T >
-struct AssignViewOffsetDimension< T , 0 , typename enable_if<( 0 < T::rank_dynamic )>::type >
-{ AssignViewOffsetDimension( T & s , unsigned n ) { s.N0 = n ; } };
-
-template< class T >
-struct AssignViewOffsetDimension< T , 1 , typename enable_if<( 1 < T::rank_dynamic )>::type >
-{ AssignViewOffsetDimension( T & s , unsigned n ) { s.N1 = n ; } };
-
-template< class T >
-struct AssignViewOffsetDimension< T , 2 , typename enable_if<( 2 < T::rank_dynamic )>::type >
-{ AssignViewOffsetDimension( T & s , unsigned n ) { s.N2 = n ; } };
-
-template< class T >
-struct AssignViewOffsetDimension< T , 3 , typename enable_if<( 3 < T::rank_dynamic )>::type >
-{ AssignViewOffsetDimension( T & s , unsigned n ) { s.N3 = n ; } };
-
-template< class T >
-struct AssignViewOffsetDimension< T , 4 , typename enable_if<( 4 < T::rank_dynamic )>::type >
-{ AssignViewOffsetDimension( T & s , unsigned n ) { s.N4 = n ; } };
-
-template< class T >
-struct AssignViewOffsetDimension< T , 5 , typename enable_if<( 5 < T::rank_dynamic )>::type >
-{ AssignViewOffsetDimension( T & s , unsigned n ) { s.N5 = n ; } };
-
-template< class T >
-struct AssignViewOffsetDimension< T , 6 , typename enable_if<( 6 < T::rank_dynamic )>::type >
-{ AssignViewOffsetDimension( T & s , unsigned n ) { s.N6 = n ; } };
-
-template< class T >
-struct AssignViewOffsetDimension< T , 7 , typename enable_if<( 7 < T::rank_dynamic )>::type >
-{ AssignViewOffsetDimension( T & s , unsigned n ) { s.N7 = n ; } };
-
-//----------------------------------------------------------------------------
-// LayoutLeft AND ( 1 >= rank OR 0 == rank_dynamic ) : has padding / striding
-template < class ShapeType >
-struct ViewOffset< ShapeType , LayoutLeft
-                 , typename enable_if<( 1 >= ShapeType::rank
-                                        ||
-                                        0 == ShapeType::rank_dynamic
-                                      )>::type >
-  : public ShapeType
-{
-  typedef size_t     size_type ;
-  typedef ShapeType  shape_type ;
-  typedef LayoutLeft array_layout ;
-
-  enum { has_padding = false };
-
-  template< unsigned R >
-  KOKKOS_INLINE_FUNCTION
-  void assign( size_t n )
-    { AssignViewOffsetDimension< ViewOffset , R >( *this , n ); }
-
-  KOKKOS_INLINE_FUNCTION
-  void assign( size_t n0 , unsigned n1 , unsigned n2 , unsigned n3
-             , unsigned n4 , unsigned n5 , unsigned n6 , unsigned n7
-             , unsigned = 0 )
-    { shape_type::assign( *this , n0, n1, n2, n3, n4, n5, n6, n7 ); }
-
-  template< class ShapeRHS >
-  KOKKOS_INLINE_FUNCTION
-  void assign( const ViewOffset< ShapeRHS , LayoutLeft > & rhs
-             , typename enable_if<( int(ShapeRHS::rank) == int(shape_type::rank)
-                                    &&
-                                    int(ShapeRHS::rank_dynamic) <= int(shape_type::rank_dynamic)
-                                  )>::type * = 0 )
-    { shape_type::assign( *this , rhs.N0, rhs.N1, rhs.N2, rhs.N3, rhs.N4, rhs.N5, rhs.N6, rhs.N7 ); }
-
-  template< class ShapeRHS >
-  KOKKOS_INLINE_FUNCTION
-  void assign( const ViewOffset< ShapeRHS , LayoutRight > & rhs
-             , typename enable_if<( 1 == int(ShapeRHS::rank)
-                                    &&
-                                    1 == int(shape_type::rank)
-                                    &&
-                                    1 == int(shape_type::rank_dynamic)
-                                  )>::type * = 0 )
-    { shape_type::assign( *this , rhs.N0, rhs.N1, rhs.N2, rhs.N3, rhs.N4, rhs.N5, rhs.N6, rhs.N7 ); }
-
-  KOKKOS_INLINE_FUNCTION
-  void set_padding() {}
-
-  KOKKOS_INLINE_FUNCTION
-  size_type cardinality() const
-    { return size_type(shape_type::N0) * shape_type::N1 * shape_type::N2 * shape_type::N3 * shape_type::N4 * shape_type::N5 * shape_type::N6 * shape_type::N7 ; }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type capacity() const
-    { return size_type(shape_type::N0) * shape_type::N1 * shape_type::N2 * shape_type::N3 * shape_type::N4 * shape_type::N5 * shape_type::N6 * shape_type::N7 ; }
-
-  // Stride with [ rank ] value is the total length
-  template< typename iType >
-  KOKKOS_INLINE_FUNCTION
-  void stride( iType * const s ) const
-    {
-      s[0] = 1 ;
-      if ( 0 < shape_type::rank ) { s[1] = shape_type::N0 ; }
-      if ( 1 < shape_type::rank ) { s[2] = s[1] * shape_type::N1 ; }
-      if ( 2 < shape_type::rank ) { s[3] = s[2] * shape_type::N2 ; }
-      if ( 3 < shape_type::rank ) { s[4] = s[3] * shape_type::N3 ; }
-      if ( 4 < shape_type::rank ) { s[5] = s[4] * shape_type::N4 ; }
-      if ( 5 < shape_type::rank ) { s[6] = s[5] * shape_type::N5 ; }
-      if ( 6 < shape_type::rank ) { s[7] = s[6] * shape_type::N6 ; }
-      if ( 7 < shape_type::rank ) { s[8] = s[7] * shape_type::N7 ; }
-    }
-
-  KOKKOS_INLINE_FUNCTION size_type stride_0() const { return 1 ; }
-  KOKKOS_INLINE_FUNCTION size_type stride_1() const { return shape_type::N0 ; }
-  KOKKOS_INLINE_FUNCTION size_type stride_2() const { return shape_type::N0 * shape_type::N1 ; }
-  KOKKOS_INLINE_FUNCTION size_type stride_3() const { return shape_type::N0 * shape_type::N1 * shape_type::N2 ; }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type stride_4() const
-    { return shape_type::N0 * shape_type::N1 * shape_type::N2 * shape_type::N3 ; }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type stride_5() const
-    { return shape_type::N0 * shape_type::N1 * shape_type::N2 * shape_type::N3 * shape_type::N4 ; }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type stride_6() const
-    { return shape_type::N0 * shape_type::N1 * shape_type::N2 * shape_type::N3 * shape_type::N4 * shape_type::N5 ; }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type stride_7() const
-    { return shape_type::N0 * shape_type::N1 * shape_type::N2 * shape_type::N3 * shape_type::N4 * shape_type::N5 * shape_type::N7 ; }
-
-  // rank 1
-  template< typename I0 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  size_type operator()( I0 const & i0 ) const { return i0 ; }
-
-  // rank 2
-  template < typename I0 , typename I1 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  size_type operator()( I0 const & i0 , I1 const & i1 ) const
-    { return i0 + shape_type::N0 * i1 ; }
-
-  //rank 3
-  template <typename I0, typename I1, typename I2>
-  KOKKOS_FORCEINLINE_FUNCTION
-  size_type operator()( I0 const& i0
-                      , I1 const& i1
-                      , I2 const& i2
-                      ) const
-    {
-      return i0 + shape_type::N0 * (
-             i1 + shape_type::N1 * i2 );
-    }
-
-  //rank 4
-  template <typename I0, typename I1, typename I2, typename I3>
-  KOKKOS_FORCEINLINE_FUNCTION
-  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2, I3 const& i3 ) const
-    {
-      return i0 + shape_type::N0 * (
-             i1 + shape_type::N1 * (
-             i2 + shape_type::N2 * i3 ));
-    }
-
-  //rank 5
-  template < typename I0, typename I1, typename I2, typename I3
-            ,typename I4 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2, I3 const& i3, I4 const& i4 ) const
-    {
-      return i0 + shape_type::N0 * (
-             i1 + shape_type::N1 * (
-             i2 + shape_type::N2 * (
-             i3 + shape_type::N3 * i4 )));
-    }
-
-  //rank 6
-  template < typename I0, typename I1, typename I2, typename I3
-            ,typename I4, typename I5 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2, I3 const& i3, I4 const& i4, I5 const& i5 ) const
-    {
-      return i0 + shape_type::N0 * (
-             i1 + shape_type::N1 * (
-             i2 + shape_type::N2 * (
-             i3 + shape_type::N3 * (
-             i4 + shape_type::N4 * i5 ))));
-    }
-
-  //rank 7
-  template < typename I0, typename I1, typename I2, typename I3
-            ,typename I4, typename I5, typename I6 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2, I3 const& i3, I4 const& i4, I5 const& i5, I6 const& i6) const
-  {
-    return i0 + shape_type::N0 * (
-           i1 + shape_type::N1 * (
-           i2 + shape_type::N2 * (
-           i3 + shape_type::N3 * (
-           i4 + shape_type::N4 * (
-           i5 + shape_type::N5 * i6 )))));
-  }
-
-  //rank 8
-  template < typename I0, typename I1, typename I2, typename I3
-            ,typename I4, typename I5, typename I6, typename I7 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2, I3 const& i3, I4 const& i4, I5 const& i5, I6 const& i6, I7 const& i7) const
-  {
-    return i0 + shape_type::N0 * (
-           i1 + shape_type::N1 * (
-           i2 + shape_type::N2 * (
-           i3 + shape_type::N3 * (
-           i4 + shape_type::N4 * (
-           i5 + shape_type::N5 * (
-           i6 + shape_type::N6 * i7 ))))));
-  }
-};
-
-//----------------------------------------------------------------------------
-// LayoutLeft AND ( 1 < rank AND 0 < rank_dynamic ) : has padding / striding
-template < class ShapeType >
-struct ViewOffset< ShapeType , LayoutLeft
-                 , typename enable_if<( 1 < ShapeType::rank
-                                        &&
-                                        0 < ShapeType::rank_dynamic
-                                      )>::type >
-  : public ShapeType
-{
-  typedef size_t     size_type ;
-  typedef ShapeType  shape_type ;
-  typedef LayoutLeft array_layout ;
-
-  enum { has_padding = true };
-
-  size_type S0 ;
-
-  template< unsigned R >
-  KOKKOS_INLINE_FUNCTION
-  void assign( size_t n )
-    { AssignViewOffsetDimension< ViewOffset , R >( *this , n ); }
-
-  KOKKOS_INLINE_FUNCTION
-  void assign( size_t n0 , unsigned n1 , unsigned n2 , unsigned n3
-             , unsigned n4 , unsigned n5 , unsigned n6 , unsigned n7
-             , unsigned = 0 )
-    { shape_type::assign( *this , n0, n1, n2, n3, n4, n5, n6, n7 ); S0 = shape_type::N0 ; }
-
-  template< class ShapeRHS >
-  KOKKOS_INLINE_FUNCTION
-  void assign( const ViewOffset< ShapeRHS , LayoutLeft > & rhs
-             , typename enable_if<( int(ShapeRHS::rank) == int(shape_type::rank)
-                                    &&
-                                    int(ShapeRHS::rank_dynamic) <= int(shape_type::rank_dynamic)
-                                    &&
-                                    int(ShapeRHS::rank_dynamic) == 0
-                                  )>::type * = 0 )
-    {
-      shape_type::assign( *this , rhs.N0, rhs.N1, rhs.N2, rhs.N3, rhs.N4, rhs.N5, rhs.N6, rhs.N7 );
-      S0 = shape_type::N0 ;
-    }
-
-  template< class ShapeRHS >
-  KOKKOS_INLINE_FUNCTION
-  void assign( const ViewOffset< ShapeRHS , LayoutLeft > & rhs
-             , typename enable_if<( int(ShapeRHS::rank) == int(shape_type::rank)
-                                    &&
-                                    int(ShapeRHS::rank_dynamic) <= int(shape_type::rank_dynamic)
-                                    &&
-                                    int(ShapeRHS::rank_dynamic) > 0
-                                  )>::type * = 0 )
-    {
-      shape_type::assign( *this , rhs.N0, rhs.N1, rhs.N2, rhs.N3, rhs.N4, rhs.N5, rhs.N6, rhs.N7 );
-      S0 = rhs.S0 ;
-    }
-
-  KOKKOS_INLINE_FUNCTION
-  void set_padding()
-    {
-      enum { div   = MEMORY_ALIGNMENT / shape_type::scalar_size };
-      enum { mod   = MEMORY_ALIGNMENT % shape_type::scalar_size };
-      enum { align = 0 == mod ? div : 0 };
-
-      if ( align && MEMORY_ALIGNMENT_THRESHOLD * align < S0 ) {
-
-        const size_type count_mod = S0 % ( div ? div : 1 );
-
-        if ( count_mod ) { S0 += align - count_mod ; }
-      }
-    }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type cardinality() const
-    { return size_type(shape_type::N0) * shape_type::N1 * shape_type::N2 * shape_type::N3 * shape_type::N4 * shape_type::N5 * shape_type::N6 * shape_type::N7 ; }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type capacity() const
-    { return size_type(S0) * shape_type::N1 * shape_type::N2 * shape_type::N3 * shape_type::N4 * shape_type::N5 * shape_type::N6 * shape_type::N7 ; }
-
-  // Stride with [ rank ] as total length
-  template< typename iType >
-  KOKKOS_INLINE_FUNCTION
-  void stride( iType * const s ) const
-    {
-      s[0] = 1 ;
-      if ( 0 < shape_type::rank ) { s[1] = S0 ; }
-      if ( 1 < shape_type::rank ) { s[2] = s[1] * shape_type::N1 ; }
-      if ( 2 < shape_type::rank ) { s[3] = s[2] * shape_type::N2 ; }
-      if ( 3 < shape_type::rank ) { s[4] = s[3] * shape_type::N3 ; }
-      if ( 4 < shape_type::rank ) { s[5] = s[4] * shape_type::N4 ; }
-      if ( 5 < shape_type::rank ) { s[6] = s[5] * shape_type::N5 ; }
-      if ( 6 < shape_type::rank ) { s[7] = s[6] * shape_type::N6 ; }
-      if ( 7 < shape_type::rank ) { s[8] = s[7] * shape_type::N6 ; }
-    }
-
-  KOKKOS_INLINE_FUNCTION size_type stride_0() const { return 1 ; }
-  KOKKOS_INLINE_FUNCTION size_type stride_1() const { return S0 ; }
-  KOKKOS_INLINE_FUNCTION size_type stride_2() const { return S0 * shape_type::N1 ; }
-  KOKKOS_INLINE_FUNCTION size_type stride_3() const { return S0 * shape_type::N1 * shape_type::N2 ; }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type stride_4() const
-    { return S0 * shape_type::N1 * shape_type::N2 * shape_type::N3 ; }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type stride_5() const
-    { return S0 * shape_type::N1 * shape_type::N2 * shape_type::N3 * shape_type::N4 ; }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type stride_6() const
-    { return S0 * shape_type::N1 * shape_type::N2 * shape_type::N3 * shape_type::N4 * shape_type::N5 ; }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type stride_7() const
-    { return S0 * shape_type::N1 * shape_type::N2 * shape_type::N3 * shape_type::N4 * shape_type::N5 * shape_type::N7 ; }
-
-  // rank 2
-  template < typename I0 , typename I1 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  size_type operator()( I0 const & i0 , I1 const & i1) const
-    { return i0 + S0 * i1 ; }
-
-  //rank 3
-  template <typename I0, typename I1, typename I2>
-  KOKKOS_FORCEINLINE_FUNCTION
-  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2 ) const
-    {
-      return i0 + S0 * (
-             i1 + shape_type::N1 * i2 );
-    }
-
-  //rank 4
-  template <typename I0, typename I1, typename I2, typename I3>
-  KOKKOS_FORCEINLINE_FUNCTION
-  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2, I3 const& i3 ) const
-    {
-      return i0 + S0 * (
-             i1 + shape_type::N1 * (
-             i2 + shape_type::N2 * i3 ));
-    }
-
-  //rank 5
-  template < typename I0, typename I1, typename I2, typename I3
-            ,typename I4 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2, I3 const& i3, I4 const& i4 ) const
-    {
-      return i0 + S0 * (
-             i1 + shape_type::N1 * (
-             i2 + shape_type::N2 * (
-             i3 + shape_type::N3 * i4 )));
-    }
-
-  //rank 6
-  template < typename I0, typename I1, typename I2, typename I3
-            ,typename I4, typename I5 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2, I3 const& i3, I4 const& i4, I5 const& i5 ) const
-    {
-      return i0 + S0 * (
-             i1 + shape_type::N1 * (
-             i2 + shape_type::N2 * (
-             i3 + shape_type::N3 * (
-             i4 + shape_type::N4 * i5 ))));
-    }
-
-  //rank 7
-  template < typename I0, typename I1, typename I2, typename I3
-            ,typename I4, typename I5, typename I6 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2, I3 const& i3, I4 const& i4, I5 const& i5, I6 const& i6 ) const
-  {
-    return i0 + S0 * (
-           i1 + shape_type::N1 * (
-           i2 + shape_type::N2 * (
-           i3 + shape_type::N3 * (
-           i4 + shape_type::N4 * (
-           i5 + shape_type::N5 * i6 )))));
-  }
-
-  //rank 8
-  template < typename I0, typename I1, typename I2, typename I3
-            ,typename I4, typename I5, typename I6, typename I7 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2, I3 const& i3, I4 const& i4, I5 const& i5, I6 const& i6, I7 const& i7 ) const
-  {
-    return i0 + S0 * (
-           i1 + shape_type::N1 * (
-           i2 + shape_type::N2 * (
-           i3 + shape_type::N3 * (
-           i4 + shape_type::N4 * (
-           i5 + shape_type::N5 * (
-           i6 + shape_type::N6 * i7 ))))));
-  }
-};
-
-//----------------------------------------------------------------------------
-// LayoutRight AND ( 1 >= rank OR 1 >= rank_dynamic ) : no padding / striding
-template < class ShapeType >
-struct ViewOffset< ShapeType , LayoutRight
-                 , typename enable_if<( 1 >= ShapeType::rank
-                                        ||
-                                        1 >= ShapeType::rank_dynamic
-                                      )>::type >
-  : public ShapeType
-{
-  typedef size_t       size_type;
-  typedef ShapeType    shape_type;
-  typedef LayoutRight  array_layout ;
-
-  enum { has_padding = false };
-
-  template< unsigned R >
-  KOKKOS_INLINE_FUNCTION
-  void assign( unsigned n )
-    { AssignViewOffsetDimension< ViewOffset , R >( *this , n ); }
-
-  KOKKOS_INLINE_FUNCTION
-  void assign( unsigned n0 , unsigned n1 , unsigned n2 , unsigned n3
-             , unsigned n4 , unsigned n5 , unsigned n6 , unsigned n7
-             , unsigned = 0 )
-    { shape_type::assign( *this , n0, n1, n2, n3, n4, n5, n6, n7 ); }
-
-  template< class ShapeRHS >
-  KOKKOS_INLINE_FUNCTION
-  void assign( const ViewOffset< ShapeRHS , LayoutRight > & rhs
-             , typename enable_if<( int(ShapeRHS::rank) == int(shape_type::rank)
-                                    &&
-                                    int(ShapeRHS::rank_dynamic) <= int(shape_type::rank_dynamic)
-                                  )>::type * = 0 )
-    { shape_type::assign( *this , rhs.N0, rhs.N1, rhs.N2, rhs.N3, rhs.N4, rhs.N5, rhs.N6, rhs.N7 ); }
-
-  template< class ShapeRHS >
-  KOKKOS_INLINE_FUNCTION
-  void assign( const ViewOffset< ShapeRHS , LayoutLeft > & rhs
-             , typename enable_if<( 1 == int(ShapeRHS::rank)
-                                    &&
-                                    1 == int(shape_type::rank)
-                                    &&
-                                    1 == int(shape_type::rank_dynamic)
-                                  )>::type * = 0 )
-    { shape_type::assign( *this , rhs.N0, rhs.N1, rhs.N2, rhs.N3, rhs.N4, rhs.N5, rhs.N6, rhs.N7 ); }
-
-  KOKKOS_INLINE_FUNCTION
-  void set_padding() {}
-
-  KOKKOS_INLINE_FUNCTION
-  size_type cardinality() const
-    { return size_type(shape_type::N0) * shape_type::N1 * shape_type::N2 * shape_type::N3 * shape_type::N4 * shape_type::N5 * shape_type::N6 * shape_type::N7 ; }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type capacity() const
-    { return size_type(shape_type::N0) * shape_type::N1 * shape_type::N2 * shape_type::N3 * shape_type::N4 * shape_type::N5 * shape_type::N6 * shape_type::N7 ; }
-
-  size_type stride_R() const
-    {
-      return size_type(shape_type::N1) * shape_type::N2 * shape_type::N3 *
-             shape_type::N4 * shape_type::N5 * shape_type::N6 * shape_type::N7 ;
-    };
-
-  // Stride with [rank] as total length
-  template< typename iType >
-  KOKKOS_INLINE_FUNCTION
-  void stride( iType * const s ) const
-    {
-      size_type n = 1 ;
-      if ( 7 < shape_type::rank ) { s[7] = n ; n *= shape_type::N7 ; }
-      if ( 6 < shape_type::rank ) { s[6] = n ; n *= shape_type::N6 ; }
-      if ( 5 < shape_type::rank ) { s[5] = n ; n *= shape_type::N5 ; }
-      if ( 4 < shape_type::rank ) { s[4] = n ; n *= shape_type::N4 ; }
-      if ( 3 < shape_type::rank ) { s[3] = n ; n *= shape_type::N3 ; }
-      if ( 2 < shape_type::rank ) { s[2] = n ; n *= shape_type::N2 ; }
-      if ( 1 < shape_type::rank ) { s[1] = n ; n *= shape_type::N1 ; }
-      if ( 0 < shape_type::rank ) { s[0] = n ; }
-      s[shape_type::rank] = n * shape_type::N0 ;
-    }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type stride_7() const { return 1 ; }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type stride_6() const { return shape_type::N7 ; }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type stride_5() const { return shape_type::N7 * shape_type::N6 ; }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type stride_4() const { return shape_type::N7 * shape_type::N6 * shape_type::N5 ; }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type stride_3() const { return shape_type::N7 * shape_type::N6 * shape_type::N5 * shape_type::N4 ; }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type stride_2() const { return shape_type::N7 * shape_type::N6 * shape_type::N5 * shape_type::N4 * shape_type::N3 ; }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type stride_1() const { return shape_type::N7 * shape_type::N6 * shape_type::N5 * shape_type::N4 * shape_type::N3 * shape_type::N2 ; }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type stride_0() const { return shape_type::N7 * shape_type::N6 * shape_type::N5 * shape_type::N4 * shape_type::N3 * shape_type::N2 * shape_type::N1 ; }
-
-  // rank 2
-  template <typename I0, typename I1>
-  KOKKOS_FORCEINLINE_FUNCTION
-  size_type operator()( I0 const& i0, I1 const& i1 ) const
-    {
-      return i1 + shape_type::N1 * i0 ;
-    }
-
-  template <typename I0, typename I1, typename I2>
-  KOKKOS_FORCEINLINE_FUNCTION
-  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2 ) const
-    {
-      return i2 + shape_type::N2 * (
-             i1 + shape_type::N1 * ( i0 ));
-    }
-
-  template <typename I0, typename I1, typename I2, typename I3>
-  KOKKOS_FORCEINLINE_FUNCTION
-  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2 , I3 const& i3 ) const
-    {
-      return i3 + shape_type::N3 * (
-             i2 + shape_type::N2 * (
-             i1 + shape_type::N1 * ( i0 )));
-    }
-
-  template < typename I0, typename I1, typename I2, typename I3
-            ,typename I4 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2 , I3 const& i3, I4 const& i4 ) const
-    {
-      return i4 + shape_type::N4 * (
-             i3 + shape_type::N3 * (
-             i2 + shape_type::N2 * (
-             i1 + shape_type::N1 * ( i0 ))));
-    }
-
-  template < typename I0, typename I1, typename I2, typename I3
-            ,typename I4, typename I5 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2 , I3 const& i3, I4 const& i4, I5 const& i5 ) const
-  {
-    return i5 + shape_type::N5 * (
-           i4 + shape_type::N4 * (
-           i3 + shape_type::N3 * (
-           i2 + shape_type::N2 * (
-           i1 + shape_type::N1 * ( i0 )))));
-  }
-
-  template < typename I0, typename I1, typename I2, typename I3
-            ,typename I4, typename I5, typename I6 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2 , I3 const& i3, I4 const& i4, I5 const& i5, I6 const& i6 ) const
-  {
-    return i6 + shape_type::N6 * (
-           i5 + shape_type::N5 * (
-           i4 + shape_type::N4 * (
-           i3 + shape_type::N3 * (
-           i2 + shape_type::N2 * (
-           i1 + shape_type::N1 * ( i0 ))))));
-  }
-
-  template < typename I0, typename I1, typename I2, typename I3
-            ,typename I4, typename I5, typename I6, typename I7 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2 , I3 const& i3, I4 const& i4, I5 const& i5, I6 const& i6, I7 const& i7 ) const
-  {
-    return i7 + shape_type::N7 * (
-           i6 + shape_type::N6 * (
-           i5 + shape_type::N5 * (
-           i4 + shape_type::N4 * (
-           i3 + shape_type::N3 * (
-           i2 + shape_type::N2 * (
-           i1 + shape_type::N1 * ( i0 )))))));
-  }
-};
-
-//----------------------------------------------------------------------------
-// LayoutRight AND ( 1 < rank AND 1 < rank_dynamic ) : has padding / striding
-template < class ShapeType >
-struct ViewOffset< ShapeType , LayoutRight
-                 , typename enable_if<( 1 < ShapeType::rank
-                                        &&
-                                        1 < ShapeType::rank_dynamic
-                                      )>::type >
-  : public ShapeType
-{
-  typedef size_t       size_type;
-  typedef ShapeType    shape_type;
-  typedef LayoutRight  array_layout ;
-
-  enum { has_padding = true };
-
-  size_type SR ;
-
-  template< unsigned R >
-  KOKKOS_INLINE_FUNCTION
-  void assign( unsigned n )
-    { AssignViewOffsetDimension< ViewOffset , R >( *this , n ); }
-
-  KOKKOS_INLINE_FUNCTION
-  void assign( unsigned n0 , unsigned n1 , unsigned n2 , unsigned n3
-             , unsigned n4 , unsigned n5 , unsigned n6 , unsigned n7
-             , unsigned = 0 )
-    {
-      shape_type::assign( *this , n0, n1, n2, n3, n4, n5, n6, n7 );
-      SR = size_type(shape_type::N1) * shape_type::N2 * shape_type::N3 * shape_type::N4 * shape_type::N5 * shape_type::N6 * shape_type::N7 ;
-    }
-
-  template< class ShapeRHS >
-  KOKKOS_INLINE_FUNCTION
-  void assign( const ViewOffset< ShapeRHS , LayoutRight > & rhs
-             , typename enable_if<( int(ShapeRHS::rank) == int(shape_type::rank)
-                                    &&
-                                    int(ShapeRHS::rank_dynamic) <= int(shape_type::rank_dynamic)
-                                    &&
-                                    int(ShapeRHS::rank_dynamic) <= 1
-                                  )>::type * = 0 )
-    {
-      shape_type::assign( *this , rhs.N0, rhs.N1, rhs.N2, rhs.N3, rhs.N4, rhs.N5, rhs.N6, rhs.N7 );
-      SR = shape_type::N1 * shape_type::N2 * shape_type::N3 * shape_type::N4 * shape_type::N5 * shape_type::N6 * shape_type::N7 ;
-    }
-
-  template< class ShapeRHS >
-  KOKKOS_INLINE_FUNCTION
-  void assign( const ViewOffset< ShapeRHS , LayoutRight > & rhs
-             , typename enable_if<( int(ShapeRHS::rank) == int(shape_type::rank)
-                                    &&
-                                    int(ShapeRHS::rank_dynamic) <= int(shape_type::rank_dynamic)
-                                    &&
-                                    int(ShapeRHS::rank_dynamic) > 1
-                                  )>::type * = 0 )
-    {
-      shape_type::assign( *this , rhs.N0, rhs.N1, rhs.N2, rhs.N3, rhs.N4, rhs.N5, rhs.N6, rhs.N7 );
-      SR = rhs.SR ;
-    }
-
-  KOKKOS_INLINE_FUNCTION
-  void set_padding()
-    {
-      enum { div   = MEMORY_ALIGNMENT / shape_type::scalar_size };
-      enum { mod   = MEMORY_ALIGNMENT % shape_type::scalar_size };
-      enum { align = 0 == mod ? div : 0 };
-
-      if ( align && MEMORY_ALIGNMENT_THRESHOLD * align < SR ) {
-
-        const size_type count_mod = SR % ( div ? div : 1 );
-
-        if ( count_mod ) { SR += align - count_mod ; }
-      }
-    }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type cardinality() const
-    { return size_type(shape_type::N0) * shape_type::N1 * shape_type::N2 * shape_type::N3 * shape_type::N4 * shape_type::N5 * shape_type::N6 * shape_type::N7 ; }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type capacity() const { return shape_type::N0 * SR ; }
-
-  template< typename iType >
-  KOKKOS_INLINE_FUNCTION
-  void stride( iType * const s ) const
-    {
-      size_type n = 1 ;
-      if ( 7 < shape_type::rank ) { s[7] = n ; n *= shape_type::N7 ; }
-      if ( 6 < shape_type::rank ) { s[6] = n ; n *= shape_type::N6 ; }
-      if ( 5 < shape_type::rank ) { s[5] = n ; n *= shape_type::N5 ; }
-      if ( 4 < shape_type::rank ) { s[4] = n ; n *= shape_type::N4 ; }
-      if ( 3 < shape_type::rank ) { s[3] = n ; n *= shape_type::N3 ; }
-      if ( 2 < shape_type::rank ) { s[2] = n ; n *= shape_type::N2 ; }
-      if ( 1 < shape_type::rank ) { s[1] = n ; n *= shape_type::N1 ; }
-      if ( 0 < shape_type::rank ) { s[0] = SR ; }
-      s[shape_type::rank] = SR * shape_type::N0 ;
-    }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type stride_7() const { return 1 ; }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type stride_6() const { return shape_type::N7 ; }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type stride_5() const { return shape_type::N7 * shape_type::N6 ; }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type stride_4() const { return shape_type::N7 * shape_type::N6 * shape_type::N5 ; }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type stride_3() const { return shape_type::N7 * shape_type::N6 * shape_type::N5 * shape_type::N4 ; }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type stride_2() const { return shape_type::N7 * shape_type::N6 * shape_type::N5 * shape_type::N4 * shape_type::N3 ; }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type stride_1() const { return shape_type::N7 * shape_type::N6 * shape_type::N5 * shape_type::N4 * shape_type::N3 * shape_type::N2 ; }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type stride_0() const { return SR ; }
-
-  // rank 2
-  template <typename I0, typename I1>
-  KOKKOS_FORCEINLINE_FUNCTION
-  size_type operator()( I0 const& i0, I1 const& i1 ) const
-    {
-      return i1 + i0 * SR ;
-    }
-
-  template <typename I0, typename I1, typename I2>
-  KOKKOS_FORCEINLINE_FUNCTION
-  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2 ) const
-    {
-      return i2 + shape_type::N2 * ( i1 ) +
-             i0 * SR ;
-    }
-
-  template <typename I0, typename I1, typename I2, typename I3>
-  KOKKOS_FORCEINLINE_FUNCTION
-  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2 , I3 const& i3 ) const
-    {
-      return i3 + shape_type::N3 * (
-             i2 + shape_type::N2 * ( i1 )) +
-             i0 * SR ;
-    }
-
-  template < typename I0, typename I1, typename I2, typename I3
-            ,typename I4 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2 , I3 const& i3, I4 const& i4 ) const
-    {
-      return i4 + shape_type::N4 * (
-             i3 + shape_type::N3 * (
-             i2 + shape_type::N2 * ( i1 ))) +
-             i0 * SR ;
-    }
-
-  template < typename I0, typename I1, typename I2, typename I3
-            ,typename I4, typename I5 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2 , I3 const& i3, I4 const& i4, I5 const& i5 ) const
-  {
-    return i5 + shape_type::N5 * (
-           i4 + shape_type::N4 * (
-           i3 + shape_type::N3 * (
-           i2 + shape_type::N2 * ( i1 )))) +
-           i0 * SR ;
-  }
-
-  template < typename I0, typename I1, typename I2, typename I3
-            ,typename I4, typename I5, typename I6 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2 , I3 const& i3, I4 const& i4, I5 const& i5, I6 const& i6 ) const
-  {
-    return i6 + shape_type::N6 * (
-           i5 + shape_type::N5 * (
-           i4 + shape_type::N4 * (
-           i3 + shape_type::N3 * (
-           i2 + shape_type::N2 * ( i1 ))))) +
-           i0 * SR ;
-  }
-
-  template < typename I0, typename I1, typename I2, typename I3
-            ,typename I4, typename I5, typename I6, typename I7 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2 , I3 const& i3, I4 const& i4, I5 const& i5, I6 const& i6, I7 const& i7 ) const
-  {
-    return i7 + shape_type::N7 * (
-           i6 + shape_type::N6 * (
-           i5 + shape_type::N5 * (
-           i4 + shape_type::N4 * (
-           i3 + shape_type::N3 * (
-           i2 + shape_type::N2 * ( i1 )))))) +
-           i0 * SR ;
-  }
-};
-
-//----------------------------------------------------------------------------
-// LayoutStride : 
-template < class ShapeType >
-struct ViewOffset< ShapeType , LayoutStride
-                 , typename enable_if<( 0 < ShapeType::rank )>::type >
-  : public ShapeType
-{
-  typedef size_t        size_type;
-  typedef ShapeType     shape_type;
-  typedef LayoutStride  array_layout ;
-
-  size_type S[ shape_type::rank + 1 ];
-
-  template< unsigned R >
-  KOKKOS_INLINE_FUNCTION
-  void assign( unsigned n )
-    { AssignViewOffsetDimension< ViewOffset , R >( *this , n ); }
-
-  template< class ShapeRHS , class Layout >
-  KOKKOS_INLINE_FUNCTION
-  void assign( const ViewOffset<ShapeRHS,Layout> & rhs
-             , typename enable_if<( int(ShapeRHS::rank) == int(shape_type::rank) )>::type * = 0 )
-    {
-      rhs.stride(S);
-      shape_type::assign( *this, rhs.N0, rhs.N1, rhs.N2, rhs.N3, rhs.N4, rhs.N5, rhs.N6, rhs.N7 );
-    }
-
-  KOKKOS_INLINE_FUNCTION
-  void assign( const LayoutStride & layout )
-  {
-    size_type max = 0 ;
-    for ( int i = 0 ; i < shape_type::rank ; ++i ) {
-      S[i] = layout.stride[i] ;
-      const size_type m = layout.dimension[i] * S[i] ;
-      if ( max < m ) { max = m ; }
-    }
-    S[ shape_type::rank ] = max ;
-    shape_type::assign( *this, layout.dimension[0], layout.dimension[1],
-                               layout.dimension[2], layout.dimension[3],
-                               layout.dimension[4], layout.dimension[5],
-                               layout.dimension[6], layout.dimension[7] );
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  void assign( size_t s0 , size_t s1 , size_t s2 , size_t s3
-             , size_t s4 , size_t s5 , size_t s6 , size_t s7
-             , size_t s8 )
-    {
-      const size_t str[9] = { s0, s1, s2, s3, s4, s5, s6, s7, s8 };
-
-      // Last argument is the total length.
-      // Total length must be non-zero.
-      // All strides must be non-zero and less than total length.
-      bool ok = 0 < str[ shape_type::rank ] ;
-
-      for ( int i = 0 ; ( i < shape_type::rank ) &&
-                        ( ok = 0 < str[i] && str[i] < str[ shape_type::rank ] ); ++i );
-
-      if ( ok ) {
-        size_t dim[8] = { 1,1,1,1,1,1,1,1 }; 
-        int iorder[9] = { 0,0,0,0,0,0,0,0,0 }; 
-
-        // Ordering of strides smallest to largest.
-        for ( int i = 1 ; i < shape_type::rank ; ++i ) {
-          int j = i ;
-          for ( ; 0 < j && str[i] < str[ iorder[j-1] ] ; --j ) {
-            iorder[j] = iorder[j-1] ;
-          }
-          iorder[j] = i ;
-        }
-
-        // Last argument is the total length.
-        iorder[ shape_type::rank ] = shape_type::rank ;
-
-        // Determine dimension associated with each stride.
-        // Guarantees non-overlap by truncating dimension
-        // if ( 0 != str[ iorder[i+1] ] % str[ iorder[i] ] )
-        for ( int i = 0 ; i < shape_type::rank ; ++i ) {
-          dim[ iorder[i] ] = str[ iorder[i+1] ] / str[ iorder[i] ] ;
-        }
-
-        // Assign dimensions and strides:
-        shape_type::assign( *this, dim[0], dim[1], dim[2], dim[3], dim[4], dim[5], dim[6], dim[7] );
-        for ( int i = 0 ; i <= shape_type::rank ; ++i ) { S[i] = str[i] ; }
-      }
-      else {
-        shape_type::assign(*this,0,0,0,0,0,0,0,0);
-        for ( int i = 0 ; i <= shape_type::rank ; ++i ) { S[i] = 0 ; }
-      }
-    }
-
-  KOKKOS_INLINE_FUNCTION
-  void set_padding() {}
-
-  KOKKOS_INLINE_FUNCTION
-  size_type cardinality() const
-    { return shape_type::N0 * shape_type::N1 * shape_type::N2 * shape_type::N3 * shape_type::N4 * shape_type::N5 * shape_type::N6 * shape_type::N7 ; }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type capacity() const { return S[ shape_type::rank ]; }
-
-  template< typename iType >
-  KOKKOS_INLINE_FUNCTION
-  void stride( iType * const s ) const
-    { for ( int i = 0 ; i <= shape_type::rank ; ++i ) { s[i] = S[i] ; } }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type stride_0() const { return S[0] ; }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type stride_1() const { return S[1] ; }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type stride_2() const { return S[2] ; }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type stride_3() const { return S[3] ; }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type stride_4() const { return S[4] ; }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type stride_5() const { return S[5] ; }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type stride_6() const { return S[6] ; }
-
-  KOKKOS_INLINE_FUNCTION
-  size_type stride_7() const { return S[7] ; }
-
-  // rank 1
-  template <typename I0 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  size_type operator()( I0 const& i0 ) const
-    {
-      return i0 * S[0] ;
-    }
-
-  // rank 2
-  template <typename I0, typename I1>
-  KOKKOS_FORCEINLINE_FUNCTION
-  size_type operator()( I0 const& i0, I1 const& i1 ) const
-    {
-      return i0 * S[0] + i1 * S[1] ;
-    }
-
-  template <typename I0, typename I1, typename I2>
-  KOKKOS_FORCEINLINE_FUNCTION
-  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2 ) const
-    {
-      return i0 * S[0] + i1 * S[1] + i2 * S[2] ;
-    }
-
-  template <typename I0, typename I1, typename I2, typename I3>
-  KOKKOS_FORCEINLINE_FUNCTION
-  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2 , I3 const& i3 ) const
-    {
-      return i0 * S[0] + i1 * S[1] + i2 * S[2] + i3 * S[3] ;
-    }
-
-  template < typename I0, typename I1, typename I2, typename I3
-            ,typename I4 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2 , I3 const& i3, I4 const& i4 ) const
-    {
-      return i0 * S[0] + i1 * S[1] + i2 * S[2] + i3 * S[3] + i4 * S[4] ;
-    }
-
-  template < typename I0, typename I1, typename I2, typename I3
-            ,typename I4, typename I5 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2 , I3 const& i3, I4 const& i4, I5 const& i5 ) const
-    {
-      return i0 * S[0] + i1 * S[1] + i2 * S[2] + i3 * S[3] + i4 * S[4] + i5 * S[5] ;
-    }
-
-  template < typename I0, typename I1, typename I2, typename I3
-            ,typename I4, typename I5, typename I6 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2 , I3 const& i3, I4 const& i4, I5 const& i5, I6 const& i6 ) const
-    {
-      return i0 * S[0] + i1 * S[1] + i2 * S[2] + i3 * S[3] + i4 * S[4] + i5 * S[5] + i6 * S[6] ;
-    }
-
-  template < typename I0, typename I1, typename I2, typename I3
-            ,typename I4, typename I5, typename I6, typename I7 >
-  KOKKOS_FORCEINLINE_FUNCTION
-  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2 , I3 const& i3, I4 const& i4, I5 const& i5, I6 const& i6, I7 const& i7 ) const
-    {
-      return i0 * S[0] + i1 * S[1] + i2 * S[2] + i3 * S[3] + i4 * S[4] + i5 * S[5] + i6 * S[6] + i7 * S[7] ;
-    }
-};
-
-//----------------------------------------------------------------------------
-
-template< class T /* assume an integral type */ >
-struct ViewOffsetRange {
-  enum { is_range = false };
-
-  KOKKOS_INLINE_FUNCTION static
-  size_t dimension( size_t const , T const & ) { return 0 ; }
-
-  KOKKOS_INLINE_FUNCTION static
-  size_t begin( T const & i ) { return size_t(i) ; }
-};
-
-template<>
-struct ViewOffsetRange<ALL> {
-  enum { is_range = true };
-
-  KOKKOS_INLINE_FUNCTION static
-  size_t dimension( size_t const n , ALL const & ) { return n ; }
-
-  KOKKOS_INLINE_FUNCTION static
-  size_t begin( ALL const & ) { return 0 ; }
-};
-
-template< typename iType >
-struct ViewOffsetRange< std::pair<iType,iType> > {
-  enum { is_range = true };
-
-  KOKKOS_INLINE_FUNCTION static
-  size_t dimension( size_t const n , std::pair<iType,iType> const & r )
-    { return ( 0 <= int(r.first) && r.first < r.second && size_t(r.second) < n ) ? r.second - r.first : 0 ; }
-
-  KOKKOS_INLINE_FUNCTION static
-  size_t begin( std::pair<iType,iType> const & r ) { return r.first ; }
-};
-
-template< typename iType >
-struct ViewOffsetRange< Kokkos::pair<iType,iType> > {
-  enum { is_range = true };
-
-  KOKKOS_INLINE_FUNCTION static
-  size_t dimension( size_t const n , Kokkos::pair<iType,iType> const & r )
-    { return ( 0 <= int(r.first) && r.first < r.second && size_t(r.second) < n ) ? r.second - r.first : 0 ; }
-
-  KOKKOS_INLINE_FUNCTION static
-  size_t begin( Kokkos::pair<iType,iType> const & r ) { return r.first ; }
-};
-
-}} // namespace Kokkos::Impl
-
-#endif //KOKKOS_VIEWOFFSET_HPP
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewSupport.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewSupport.hpp
deleted file mode 100644
index 74caaf4760..0000000000
--- a/lib/kokkos/core/src/impl/Kokkos_ViewSupport.hpp
+++ /dev/null
@@ -1,317 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_VIEWSUPPORT_HPP
-#define KOKKOS_VIEWSUPPORT_HPP
-
-#include <impl/Kokkos_Shape.hpp>
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-/** \brief  Evaluate if LHS = RHS view assignment is allowed. */
-template< class ViewLHS , class ViewRHS >
-struct ViewAssignable
-{
-  // Same memory space.
-  // Same value type.
-  // Compatible 'const' qualifier
-  // Cannot assign managed = unmannaged
-  enum { assignable_value =
-    ( is_same< typename ViewLHS::value_type ,
-               typename ViewRHS::value_type >::value
-      ||
-      is_same< typename ViewLHS::value_type ,
-               typename ViewRHS::const_value_type >::value )
-    &&
-    is_same< typename ViewLHS::memory_space ,
-             typename ViewRHS::memory_space >::value
-    &&
-    ( ! ( ViewLHS::is_managed && ! ViewRHS::is_managed ) )
-  };
-
-  enum { assignable_shape =
-    // Compatible shape and matching layout:
-    ( ShapeCompatible< typename ViewLHS::shape_type ,
-                       typename ViewRHS::shape_type >::value
-      &&
-      is_same< typename ViewLHS::array_layout ,
-               typename ViewRHS::array_layout >::value )
-    ||
-    // Matching layout, same rank, and LHS dynamic rank
-    ( is_same< typename ViewLHS::array_layout ,
-               typename ViewRHS::array_layout >::value
-      &&
-      int(ViewLHS::rank) == int(ViewRHS::rank)
-      &&
-      int(ViewLHS::rank) == int(ViewLHS::rank_dynamic) )
-    ||
-    // Both rank-0, any shape and layout
-    ( int(ViewLHS::rank) == 0 && int(ViewRHS::rank) == 0 )
-    ||
-    // Both rank-1 and LHS is dynamic rank-1, any shape and layout
-    ( int(ViewLHS::rank) == 1 && int(ViewRHS::rank) == 1 &&
-      int(ViewLHS::rank_dynamic) == 1 )
-    };
-
-  enum { value = assignable_value && assignable_shape };
-};
-
-} // namespace Impl
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-/** \brief  View tracking increment/decrement only happens when
- *          view memory is managed and executing in the host space.
- */
-template< class ViewTraits , class Enable = void >
-struct ViewTracking {
-  KOKKOS_INLINE_FUNCTION void increment( const void * ) const {}
-  KOKKOS_INLINE_FUNCTION void decrement( const void * ) const {}
-
-  KOKKOS_INLINE_FUNCTION
-  ViewTracking & operator = ( const ViewTracking & ) { return *this ; }
-
-  template< class T >
-  KOKKOS_INLINE_FUNCTION
-  ViewTracking & operator = ( const ViewTracking<T> & ) { return *this ; }
-
-  KOKKOS_INLINE_FUNCTION
-  ViewTracking & operator = ( const bool ) { return *this ; }
-
-  KOKKOS_INLINE_FUNCTION
-  operator bool() const { return false ; }
-};
-
-template< class ViewTraits >
-struct ViewTracking< ViewTraits , typename enable_if< ViewTraits::is_managed >::type >
-{
-private:
-
-  enum { is_host_space = is_same< Kokkos::HostSpace , Kokkos::Impl::ActiveExecutionMemorySpace >::value };
-
-  bool m_flag ;
-
-  struct NoType {};
-
-public:
-
-  typedef typename ViewTraits::memory_space memory_space ;
-
-  template< class T >
-  KOKKOS_INLINE_FUNCTION
-  void increment( const T * ptr
-                , typename enable_if<( ! is_same<T,NoType>::value && is_host_space )>::type * = 0 ) const
-    { if ( m_flag ) memory_space::increment( ptr ); }
-
-  template< class T >
-  KOKKOS_INLINE_FUNCTION
-  void increment( const T *
-                , typename enable_if<( ! is_same<T,NoType>::value && ! is_host_space )>::type * = 0 ) const
-    {}
-
-  template< class T >
-  KOKKOS_INLINE_FUNCTION
-  void decrement( const T * ptr
-                , typename enable_if<( ! is_same<T,NoType>::value && is_host_space )>::type * = 0 ) const
-    { if ( m_flag ) memory_space::decrement( ptr ); }
-
-  template< class T >
-  KOKKOS_INLINE_FUNCTION
-  void decrement( const T *
-                , typename enable_if<( ! is_same<T,NoType>::value && ! is_host_space )>::type * = 0 ) const
-    {}
-
-  KOKKOS_INLINE_FUNCTION
-  ViewTracking() : m_flag( true ) {}
-
-  template< class T >
-  KOKKOS_INLINE_FUNCTION
-  ViewTracking & operator = ( const ViewTracking & rhs ) { m_flag = rhs.m_flag ; return *this ; }
-
-  template< class T >
-  KOKKOS_INLINE_FUNCTION
-  ViewTracking & operator = ( const ViewTracking<T> & rhs ) { m_flag = rhs.operator bool(); return *this ; }
-
-  KOKKOS_INLINE_FUNCTION
-  ViewTracking & operator = ( const bool rhs ) { m_flag = rhs ; return *this ; }
-
-  KOKKOS_INLINE_FUNCTION
-  operator bool() const { return m_flag ; }
-};
-
-} // namespace Impl
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-template< class OutputView , class InputView  , unsigned Rank = OutputView::Rank >
-struct ViewRemap
-{
-  typedef typename OutputView::device_type device_type ;
-  typedef typename device_type::size_type  size_type ;
-
-  const OutputView output ;
-  const InputView  input ;
-  const size_type n0 ;
-  const size_type n1 ;
-  const size_type n2 ;
-  const size_type n3 ;
-  const size_type n4 ;
-  const size_type n5 ;
-  const size_type n6 ;
-  const size_type n7 ;
-
-  ViewRemap( const OutputView & arg_out , const InputView & arg_in )
-    : output( arg_out ), input( arg_in )
-    , n0( std::min( (size_t)arg_out.dimension_0() , (size_t)arg_in.dimension_0() ) )
-    , n1( std::min( (size_t)arg_out.dimension_1() , (size_t)arg_in.dimension_1() ) )
-    , n2( std::min( (size_t)arg_out.dimension_2() , (size_t)arg_in.dimension_2() ) )
-    , n3( std::min( (size_t)arg_out.dimension_3() , (size_t)arg_in.dimension_3() ) )
-    , n4( std::min( (size_t)arg_out.dimension_4() , (size_t)arg_in.dimension_4() ) )
-    , n5( std::min( (size_t)arg_out.dimension_5() , (size_t)arg_in.dimension_5() ) )
-    , n6( std::min( (size_t)arg_out.dimension_6() , (size_t)arg_in.dimension_6() ) )
-    , n7( std::min( (size_t)arg_out.dimension_7() , (size_t)arg_in.dimension_7() ) )
-    {
-      parallel_for( n0 , *this );
-    }
-
-  KOKKOS_INLINE_FUNCTION
-  void operator()( const size_type i0 ) const
-  {
-    for ( size_type i1 = 0 ; i1 < n1 ; ++i1 ) {
-    for ( size_type i2 = 0 ; i2 < n2 ; ++i2 ) {
-    for ( size_type i3 = 0 ; i3 < n3 ; ++i3 ) {
-    for ( size_type i4 = 0 ; i4 < n4 ; ++i4 ) {
-    for ( size_type i5 = 0 ; i5 < n5 ; ++i5 ) {
-    for ( size_type i6 = 0 ; i6 < n6 ; ++i6 ) {
-    for ( size_type i7 = 0 ; i7 < n7 ; ++i7 ) {
-      output.at(i0,i1,i2,i3,i4,i5,i6,i7) = input.at(i0,i1,i2,i3,i4,i5,i6,i7);
-    }}}}}}}
-  }
-};
-
-template< class OutputView , class InputView  >
-struct ViewRemap< OutputView ,  InputView , 0 >
-{
-  typedef typename OutputView::value_type   value_type ;
-  typedef typename OutputView::memory_space dst_space ;
-  typedef typename InputView ::memory_space src_space ;
-
-  ViewRemap( const OutputView & arg_out , const InputView & arg_in )
-  {
-    DeepCopy< dst_space , src_space >( arg_out.ptr_on_device() ,
-                                       arg_in.ptr_on_device() ,
-                                       sizeof(value_type) );
-  }
-};
-
-//----------------------------------------------------------------------------
-
-template< class OutputView , unsigned Rank = OutputView::Rank >
-struct ViewFill
-{
-  typedef typename OutputView::device_type       device_type ;
-  typedef typename OutputView::const_value_type  const_value_type ;
-  typedef typename device_type::size_type        size_type ;
-
-  const OutputView output ;
-  const_value_type input ;
-
-  ViewFill( const OutputView & arg_out , const_value_type & arg_in )
-    : output( arg_out ), input( arg_in )
-    {
-      parallel_for( output.dimension_0() , *this );
-      device_type::fence();
-    }
-
-  KOKKOS_INLINE_FUNCTION
-  void operator()( const size_type i0 ) const
-  {
-    for ( size_type i1 = 0 ; i1 < output.dimension_1() ; ++i1 ) {
-    for ( size_type i2 = 0 ; i2 < output.dimension_2() ; ++i2 ) {
-    for ( size_type i3 = 0 ; i3 < output.dimension_3() ; ++i3 ) {
-    for ( size_type i4 = 0 ; i4 < output.dimension_4() ; ++i4 ) {
-    for ( size_type i5 = 0 ; i5 < output.dimension_5() ; ++i5 ) {
-    for ( size_type i6 = 0 ; i6 < output.dimension_6() ; ++i6 ) {
-    for ( size_type i7 = 0 ; i7 < output.dimension_7() ; ++i7 ) {
-      output.at(i0,i1,i2,i3,i4,i5,i6,i7) = input ;
-    }}}}}}}
-  }
-};
-
-template< class OutputView >
-struct ViewFill< OutputView , 0 >
-{
-  typedef typename OutputView::device_type       device_type ;
-  typedef typename OutputView::const_value_type  const_value_type ;
-  typedef typename OutputView::memory_space      dst_space ;
-
-  ViewFill( const OutputView & arg_out , const_value_type & arg_in )
-  {
-    DeepCopy< dst_space , dst_space >( arg_out.ptr_on_device() , & arg_in ,
-                                       sizeof(const_value_type) );
-  }
-};
-
-} // namespace Impl
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#endif /* #ifndef KOKKOS_VIEWSUPPORT_HPP */
-
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewTileLeft.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewTileLeft.hpp
deleted file mode 100644
index e1a20e6be1..0000000000
--- a/lib/kokkos/core/src/impl/Kokkos_ViewTileLeft.hpp
+++ /dev/null
@@ -1,409 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_VIEWTILELEFT_HPP
-#define KOKKOS_VIEWTILELEFT_HPP
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-struct ViewTileLeftFast ;
-struct ViewTileLeftSlow ;
-
-template< class ValueType , unsigned N0 , unsigned N1 , bool B , class MemorySpace , class MemoryTraits >
-struct ViewSpecialize< ValueType , void ,
-                       LayoutTileLeft<N0,N1,B> ,
-                       MemorySpace , MemoryTraits >
-{ typedef typename if_c< B , ViewTileLeftFast , ViewTileLeftSlow >::type type ; };
-
-//----------------------------------------------------------------------------
-
-template<>
-struct ViewAssignment< ViewTileLeftFast , void , void >
-{
-private:
-
-  template< class DT , class DL , class DD , class DM >
-  inline
-  void allocate( View<DT,DL,DD,DM,ViewTileLeftFast> & dst , const std::string label )
-  {
-    typedef View<DT,DL,DD,DM,ViewTileLeftFast>  DstViewType ;
-    typedef typename DstViewType::memory_space  memory_space ;
-
-    dst.m_tracking.decrement( dst.m_ptr_on_device );
-
-    dst.m_ptr_on_device = (typename DstViewType::value_type *)
-      memory_space::allocate( label ,
-                              typeid(typename DstViewType::value_type) ,
-                              sizeof(typename DstViewType::value_type) ,
-                              dst.capacity() );
-
-    ViewFill< DstViewType > init( dst , typename DstViewType::value_type() );
-  }
-
-public:
-
-  template< class DT , class DL , class DD , class DM >
-  inline
-  ViewAssignment( View<DT,DL,DD,DM,ViewTileLeftFast> & dst ,
-                  const typename enable_if< ViewTraits<DT,DL,DD,DM>::is_managed , std::string >::type & label ,
-                  const size_t n0 ,
-                  const size_t n1 ,
-                  const size_t = 0 ,
-                  const size_t = 0 ,
-                  const size_t = 0 ,
-                  const size_t = 0 ,
-                  const size_t = 0 ,
-                  const size_t = 0 )
-  {
-    typedef View<DT,DL,DD,DM,ViewTileLeftFast>  DstViewType ;
-
-    dst.m_shape.N0 = n0 ;
-    dst.m_shape.N1 = n1 ;
-    dst.m_tile_N0  = ( n0 + DstViewType::MASK_0 ) >> DstViewType::SHIFT_0 ;
-
-    allocate( dst , label );
-  }
-
-
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM >
-  ViewAssignment(       View<DT,DL,DD,DM,ViewTileLeftFast> & dst ,
-                  const View<ST,SL,SD,SM,ViewTileLeftFast> & src ,
-                  typename enable_if<
-                    is_same< View<DT,DL,DD,DM,ViewTileLeftFast> ,
-                             typename View<ST,SL,SD,SM,ViewTileLeftFast>::HostMirror >::value
-                  >::type * = 0 )
-  {
-    dst.m_shape   = src.m_shape ;
-    dst.m_tile_N0 = src.m_tile_N0 ;
-    allocate( dst , "mirror" );
-  }
-};
-
-//----------------------------------------------------------------------------
-
-template<>
-struct ViewAssignment< ViewTileLeftFast , ViewTileLeftFast, void >
-{
-  /** \brief Assign compatible views */
-
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,ViewTileLeftFast> & dst ,
-                  const View<ST,SL,SD,SM,ViewTileLeftFast> & src ,
-                  const typename enable_if<(
-                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::value
-                  )>::type * = 0 )
-  {
-    typedef View<DT,DL,DD,DM,ViewTileLeftFast> DstViewType ;
-    typedef typename DstViewType::shape_type    shape_type ;
-    //typedef typename DstViewType::memory_space  memory_space ; // unused
-    //typedef typename DstViewType::memory_traits memory_traits ; // unused
-
-    dst.m_tracking.decrement( dst.m_ptr_on_device );
-
-    shape_type::assign( dst.m_shape, src.m_shape.N0 , src.m_shape.N1 );
-
-    dst.m_tracking       = src.m_tracking ;
-    dst.m_tile_N0       = src.m_tile_N0 ;
-    dst.m_ptr_on_device = src.m_ptr_on_device ;
-
-    dst.m_tracking.increment( dst.m_ptr_on_device );
-  }
-
-  //------------------------------------
-  /** \brief  Deep copy data from compatible value type, layout, rank, and specialization.
-   *          Check the dimensions and allocation lengths at runtime.
-   */
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM >
-  inline static
-  void deep_copy( const View<DT,DL,DD,DM,Impl::ViewTileLeftFast> & dst ,
-                  const View<ST,SL,SD,SM,Impl::ViewTileLeftFast> & src ,
-                  const typename Impl::enable_if<(
-                    Impl::is_same< typename ViewTraits<DT,DL,DD,DM>::value_type ,
-                                   typename ViewTraits<ST,SL,SD,SM>::non_const_value_type >::value
-                    &&
-                    Impl::is_same< typename ViewTraits<DT,DL,DD,DM>::array_layout ,
-                                   typename ViewTraits<ST,SL,SD,SM>::array_layout >::value
-                    &&
-                    ( unsigned(ViewTraits<DT,DL,DD,DM>::rank) == unsigned(ViewTraits<ST,SL,SD,SM>::rank) )
-                  )>::type * = 0 )
-  {
-    typedef ViewTraits<DT,DL,DD,DM> dst_traits ;
-    typedef ViewTraits<ST,SL,SD,SM> src_traits ;
-
-    if ( dst.m_ptr_on_device != src.m_ptr_on_device ) {
-
-      Impl::assert_shapes_are_equal( dst.m_shape , src.m_shape );
-
-      const size_t n_dst = sizeof(typename dst_traits::value_type) * dst.capacity();
-      const size_t n_src = sizeof(typename src_traits::value_type) * src.capacity();
-
-      Impl::assert_counts_are_equal( n_dst , n_src );
-
-      DeepCopy< typename dst_traits::memory_space ,
-                typename src_traits::memory_space >( dst.m_ptr_on_device , src.m_ptr_on_device , n_dst );
-    }
-  }
-};
-
-//----------------------------------------------------------------------------
-
-template<>
-struct ViewAssignment< ViewDefault , ViewTileLeftFast, void >
-{
-  /** \brief Extracting a single tile from a tiled view */
-
-  template< class DT , class DL , class DD , class DM ,
-            class ST , class SL , class SD , class SM >
-  KOKKOS_INLINE_FUNCTION
-  ViewAssignment(       View<DT,DL,DD,DM,ViewDefault> & dst ,
-                  const View<ST,SL,SD,SM,ViewTileLeftFast> & src ,
-                  const unsigned i0 ,
-                  const typename enable_if<(
-                    is_same< View<DT,DL,DD,DM,ViewDefault> ,
-                             typename View<ST,SL,SD,SM,ViewTileLeftFast>::tile_type >::value
-                  ), unsigned >::type i1 )
-  {
-    //typedef View<DT,DL,DD,DM,ViewDefault> DstViewType ; // unused
-    //typedef typename DstViewType::shape_type    shape_type ; // unused
-    //typedef typename DstViewType::memory_space  memory_space ; // unused
-    //typedef typename DstViewType::memory_traits memory_traits ; // unused
-
-    dst.m_tracking.decrement( dst.m_ptr_on_device );
-
-    enum { N0 = SL::N0 };
-    enum { N1 = SL::N1 };
-    enum { SHIFT_0 = power_of_two<N0>::value };
-    enum { MASK_0 = N0 - 1 };
-    enum { SHIFT_1 = power_of_two<N1>::value };
-
-    const unsigned NT0 = ( src.dimension_0() + MASK_0 ) >> SHIFT_0 ;
-
-    dst.m_tracking      = src.m_tracking ;
-    dst.m_ptr_on_device = src.m_ptr_on_device + (( i0 + i1 * NT0 ) << ( SHIFT_0 + SHIFT_1 ));
-
-    dst.m_tracking.increment( dst.m_ptr_on_device );
-  }
-};
-
-} /* namespace Impl */
-} /* namespace Kokkos */
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-
-template< class DataType , class Arg1Type , class Arg2Type , class Arg3Type >
-class View< DataType , Arg1Type , Arg2Type , Arg3Type , Impl::ViewTileLeftFast >
-  : public ViewTraits< DataType , Arg1Type , Arg2Type , Arg3Type >
-{
-private:
-  template< class , class , class > friend struct Impl::ViewAssignment ;
-
-  typedef ViewTraits< DataType , Arg1Type , Arg2Type , Arg3Type > traits ;
-
-  typedef Impl::ViewAssignment<Impl::ViewTileLeftFast> alloc ;
-
-  typedef Impl::ViewAssignment<Impl::ViewTileLeftFast,
-                               Impl::ViewTileLeftFast> assign ;
-
-  typename traits::value_type * m_ptr_on_device ;
-  typename traits::shape_type   m_shape ;
-  unsigned                      m_tile_N0 ;
-  Impl::ViewTracking< traits >  m_tracking ;
-
-  typedef typename traits::array_layout layout ;
-
-  enum { SHIFT_0 = Impl::power_of_two<layout::N0>::value };
-  enum { SHIFT_1 = Impl::power_of_two<layout::N1>::value };
-  enum { MASK_0  = layout::N0 - 1 };
-  enum { MASK_1  = layout::N1 - 1 };
-
-public:
-
-  typedef Impl::ViewTileLeftFast specialize ;
-
-  typedef View< typename traits::const_data_type ,
-                typename traits::array_layout ,
-                typename traits::device_type ,
-                typename traits::memory_traits > const_type ;
-
-  typedef View< typename traits::non_const_data_type ,
-                typename traits::array_layout ,
-                typename traits::device_type::host_mirror_device_type ,
-                void > HostMirror ;
-
-  enum { Rank = 2 };
-
-  KOKKOS_INLINE_FUNCTION typename traits::shape_type shape() const { return m_shape ; }
-  KOKKOS_INLINE_FUNCTION typename traits::size_type dimension_0() const { return m_shape.N0 ; }
-  KOKKOS_INLINE_FUNCTION typename traits::size_type dimension_1() const { return m_shape.N1 ; }
-  KOKKOS_INLINE_FUNCTION typename traits::size_type dimension_2() const { return 1 ; }
-  KOKKOS_INLINE_FUNCTION typename traits::size_type dimension_3() const { return 1 ; }
-  KOKKOS_INLINE_FUNCTION typename traits::size_type dimension_4() const { return 1 ; }
-  KOKKOS_INLINE_FUNCTION typename traits::size_type dimension_5() const { return 1 ; }
-  KOKKOS_INLINE_FUNCTION typename traits::size_type dimension_6() const { return 1 ; }
-  KOKKOS_INLINE_FUNCTION typename traits::size_type dimension_7() const { return 1 ; }
-
-  KOKKOS_INLINE_FUNCTION
-  View() : m_ptr_on_device(0) {}
-
-  KOKKOS_INLINE_FUNCTION
-  ~View() { m_tracking.decrement( m_ptr_on_device ); }
-
-  KOKKOS_INLINE_FUNCTION
-  View( const View & rhs ) : m_ptr_on_device(0) { (void)assign( *this , rhs ); }
-
-  KOKKOS_INLINE_FUNCTION
-  View & operator = ( const View & rhs ) { (void)assign( *this , rhs ); return *this ; }
-
-  //------------------------------------
-  // Array allocator and member access operator:
-
-  View( const std::string & label , const size_t n0 , const size_t n1 )
-    : m_ptr_on_device(0) { (void)alloc( *this , label , n0 , n1 ); }
-
-  template< typename iType0 , typename iType1 >
-  KOKKOS_INLINE_FUNCTION
-  typename traits::value_type & operator()( const iType0 & i0 , const iType1 & i1 ) const
-    {
-      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , m_ptr_on_device );
-      KOKKOS_ASSERT_SHAPE_BOUNDS_2( m_shape, i0,i1 );
-
-      // Use care to insert necessary parentheses as the
-      // shift operators have lower precedence than the arithmatic operators.
-
-      return m_ptr_on_device[
-        // ( ( Tile offset                               ) *  ( Tile size       ) )
-         + ( ( (i0>>SHIFT_0) + m_tile_N0 * (i1>>SHIFT_1) ) << (SHIFT_0 + SHIFT_1) )
-        // ( Offset within tile                       )
-         + ( (i0 & MASK_0) + ((i1 & MASK_1)<<SHIFT_0) ) ] ;
-    }
-
-  //------------------------------------
-  // Accept but ignore extra indices, they should be zero.
-
-  template< typename iType0 , typename iType1 >
-  KOKKOS_INLINE_FUNCTION
-  typename traits::value_type &
-    at( const iType0 & i0 , const iType1 & i1 , const int , const int ,
-        const int , const int , const int , const int ) const
-    {
-      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , m_ptr_on_device );
-      KOKKOS_ASSERT_SHAPE_BOUNDS_2( m_shape, i0,i1 );
-
-      // Use care to insert necessary parentheses as the
-      // shift operators have lower precedence than the arithmatic operators.
-
-      return m_ptr_on_device[
-        // ( ( Tile offset                               ) *  ( Tile size       ) )
-         + ( ( (i0>>SHIFT_0) + m_tile_N0 * (i1>>SHIFT_1) ) << (SHIFT_0 + SHIFT_1) )
-        // ( Offset within tile                       )
-         + ( (i0 & MASK_0) + ((i1 & MASK_1)<<SHIFT_0) ) ] ;
-    }
-
-  //------------------------------------
-  // Tile specialization specific declarations and functions:
-
-  typedef View< typename traits::value_type [ layout::N0 ][ layout::N1 ] ,
-                LayoutLeft ,
-                typename traits::device_type ,
-                MemoryUnmanaged >
-    tile_type ;
-
-  KOKKOS_INLINE_FUNCTION
-  typename traits::value_type * ptr_on_device() const { return m_ptr_on_device ; }
-
-  KOKKOS_INLINE_FUNCTION
-  size_t tiles_in_dimension_0() const { return m_tile_N0 ; }
-
-  KOKKOS_INLINE_FUNCTION
-  size_t tiles_in_dimension_1() const { return ( m_shape.N1 + MASK_1 ) >> SHIFT_1 ; }
-
-
-  template< typename iType >
-  KOKKOS_INLINE_FUNCTION
-  size_t global_to_tile_index_0( const iType & global_i0 ) const
-    { return global_i0 >> SHIFT_0 ; }
-
-  template< typename iType >
-  KOKKOS_INLINE_FUNCTION
-  size_t global_to_tile_index_1( const iType & global_i1 ) const
-    { return global_i1 >> SHIFT_1 ; }
-
-
-  template< typename iType >
-  KOKKOS_INLINE_FUNCTION
-  size_t global_to_local_tile_index_0( const iType & global_i0 ) const
-    { return global_i0 & MASK_0 ; }
-
-  template< typename iType >
-  KOKKOS_INLINE_FUNCTION
-  size_t global_to_local_tile_index_1( const iType & global_i1 ) const
-    { return global_i1 & MASK_1 ; }
-
-
-  //------------------------------------
-
-  KOKKOS_INLINE_FUNCTION
-  typename traits::size_type capacity() const
-  {
-    return ( m_tile_N0 * ( ( m_shape.N1 + MASK_1 ) >> SHIFT_1 ) ) << ( SHIFT_0 + SHIFT_1 );
-  }
-};
-
-} /* namespace Kokkos */
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#endif /* #ifndef KOKKOS_VIEWTILELEFT_HPP */
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_Volatile_Load.hpp b/lib/kokkos/core/src/impl/Kokkos_Volatile_Load.hpp
deleted file mode 100644
index ea349e7ab1..0000000000
--- a/lib/kokkos/core/src/impl/Kokkos_Volatile_Load.hpp
+++ /dev/null
@@ -1,242 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_VOLATILE_LOAD )
-#define KOKKOS_VOLATILE_LOAD
-
-#if defined( __GNUC__ ) /* GNU C   */ || \
-    defined( __GNUG__ ) /* GNU C++ */ || \
-    defined( __clang__ )
-
-#define KOKKOS_MAY_ALIAS __attribute__((__may_alias__))
-
-#else
-
-#define KOKKOS_MAY_ALIAS
-
-#endif
-
-namespace Kokkos {
-
-//----------------------------------------------------------------------------
-
-template <typename T>
-KOKKOS_FORCEINLINE_FUNCTION
-T volatile_load(T const volatile * const src_ptr)
-{
-  typedef uint64_t KOKKOS_MAY_ALIAS T64;
-  typedef uint32_t KOKKOS_MAY_ALIAS T32;
-  typedef uint16_t KOKKOS_MAY_ALIAS T16;
-  typedef uint8_t  KOKKOS_MAY_ALIAS T8;
-
-  enum {
-    NUM_8  = sizeof(T),
-    NUM_16 = NUM_8 / 2,
-    NUM_32 = NUM_8 / 4,
-    NUM_64 = NUM_8 / 8
-  };
-
-  union {
-    T   const volatile * const ptr;
-    T64 const volatile * const ptr64;
-    T32 const volatile * const ptr32;
-    T16 const volatile * const ptr16;
-    T8  const volatile * const ptr8;
-  } src = {src_ptr};
-
-  T result;
-
-  union {
-    T   * const ptr;
-    T64 * const ptr64;
-    T32 * const ptr32;
-    T16 * const ptr16;
-    T8  * const ptr8;
-  } dst = {&result};
-
-  for (int i=0; i < NUM_64; ++i) {
-    dst.ptr64[i] = src.ptr64[i];
-  }
-
-  if ( NUM_64*2 < NUM_32 ) {
-    dst.ptr32[NUM_64*2] = src.ptr32[NUM_64*2];
-  }
-
-  if ( NUM_32*2 < NUM_16 ) {
-    dst.ptr16[NUM_32*2] = src.ptr16[NUM_32*2];
-  }
-
-  if ( NUM_16*2 < NUM_8 ) {
-    dst.ptr8[NUM_16*2] = src.ptr8[NUM_16*2];
-  }
-
-  return result;
-}
-
-template <typename T>
-KOKKOS_FORCEINLINE_FUNCTION
-void volatile_store(T volatile * const dst_ptr, T const volatile * const src_ptr)
-{
-  typedef uint64_t KOKKOS_MAY_ALIAS T64;
-  typedef uint32_t KOKKOS_MAY_ALIAS T32;
-  typedef uint16_t KOKKOS_MAY_ALIAS T16;
-  typedef uint8_t  KOKKOS_MAY_ALIAS T8;
-
-  enum {
-    NUM_8  = sizeof(T),
-    NUM_16 = NUM_8 / 2,
-    NUM_32 = NUM_8 / 4,
-    NUM_64 = NUM_8 / 8
-  };
-
-  union {
-    T   const volatile * const ptr;
-    T64 const volatile * const ptr64;
-    T32 const volatile * const ptr32;
-    T16 const volatile * const ptr16;
-    T8  const volatile * const ptr8;
-  } src = {src_ptr};
-
-  union {
-    T   volatile * const ptr;
-    T64 volatile * const ptr64;
-    T32 volatile * const ptr32;
-    T16 volatile * const ptr16;
-    T8  volatile * const ptr8;
-  } dst = {dst_ptr};
-
-  for (int i=0; i < NUM_64; ++i) {
-    dst.ptr64[i] = src.ptr64[i];
-  }
-
-  if ( NUM_64*2 < NUM_32 ) {
-    dst.ptr32[NUM_64*2] = src.ptr32[NUM_64*2];
-  }
-
-  if ( NUM_32*2 < NUM_16 ) {
-    dst.ptr16[NUM_32*2] = src.ptr16[NUM_32*2];
-  }
-
-  if ( NUM_16*2 < NUM_8 ) {
-    dst.ptr8[NUM_16*2] = src.ptr8[NUM_16*2];
-  }
-}
-
-template <typename T>
-KOKKOS_FORCEINLINE_FUNCTION
-void volatile_store(T volatile * const dst_ptr, T const * const src_ptr)
-{
-  typedef uint64_t KOKKOS_MAY_ALIAS T64;
-  typedef uint32_t KOKKOS_MAY_ALIAS T32;
-  typedef uint16_t KOKKOS_MAY_ALIAS T16;
-  typedef uint8_t  KOKKOS_MAY_ALIAS T8;
-
-  enum {
-    NUM_8  = sizeof(T),
-    NUM_16 = NUM_8 / 2,
-    NUM_32 = NUM_8 / 4,
-    NUM_64 = NUM_8 / 8
-  };
-
-  union {
-    T   const * const ptr;
-    T64 const * const ptr64;
-    T32 const * const ptr32;
-    T16 const * const ptr16;
-    T8  const * const ptr8;
-  } src = {src_ptr};
-
-  union {
-    T   volatile * const ptr;
-    T64 volatile * const ptr64;
-    T32 volatile * const ptr32;
-    T16 volatile * const ptr16;
-    T8  volatile * const ptr8;
-  } dst = {dst_ptr};
-
-  for (int i=0; i < NUM_64; ++i) {
-    dst.ptr64[i] = src.ptr64[i];
-  }
-
-  if ( NUM_64*2 < NUM_32 ) {
-    dst.ptr32[NUM_64*2] = src.ptr32[NUM_64*2];
-  }
-
-  if ( NUM_32*2 < NUM_16 ) {
-    dst.ptr16[NUM_32*2] = src.ptr16[NUM_32*2];
-  }
-
-  if ( NUM_16*2 < NUM_8 ) {
-    dst.ptr8[NUM_16*2] = src.ptr8[NUM_16*2];
-  }
-}
-
-template <typename T>
-KOKKOS_FORCEINLINE_FUNCTION
-void volatile_store(T volatile * dst_ptr, T const volatile & src)
-{ volatile_store(dst_ptr, &src); }
-
-template <typename T>
-KOKKOS_FORCEINLINE_FUNCTION
-void volatile_store(T volatile * dst_ptr, T const & src)
-{ volatile_store(dst_ptr, &src); }
-
-template <typename T>
-KOKKOS_FORCEINLINE_FUNCTION
-T safe_load(T const * const ptr)
-{
-#if !defined( __MIC__ )
-  return *ptr;
-#else
-  return volatile_load(ptr);
-#endif
-}
-
-} // namespace kokkos
-
-#undef KOKKOS_MAY_ALIAS
-
-#endif
-
-
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_hwloc.cpp b/lib/kokkos/core/src/impl/Kokkos_hwloc.cpp
deleted file mode 100644
index 316385f8af..0000000000
--- a/lib/kokkos/core/src/impl/Kokkos_hwloc.cpp
+++ /dev/null
@@ -1,700 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#define DEBUG_PRINT 0
-
-#include <iostream>
-#include <sstream>
-
-#include <Kokkos_Macros.hpp>
-#include <Kokkos_hwloc.hpp>
-#include <impl/Kokkos_Error.hpp>
-
-/*--------------------------------------------------------------------------*/
-/*--------------------------------------------------------------------------*/
-
-namespace Kokkos {
-namespace hwloc {
-
-/* Return 0 if asynchronous, 1 if synchronous and include process. */
-unsigned thread_mapping( const char * const label ,
-                         const bool allow_async ,
-                         unsigned & thread_count ,
-                         unsigned & use_numa_count ,
-                         unsigned & use_cores_per_numa ,
-                         std::pair<unsigned,unsigned> threads_coord[] )
-{
-  const bool     hwloc_avail            = Kokkos::hwloc::available();
-  const unsigned avail_numa_count       = hwloc_avail ? hwloc::get_available_numa_count() : 1 ;
-  const unsigned avail_cores_per_numa   = hwloc_avail ? hwloc::get_available_cores_per_numa() : thread_count ;
-  const unsigned avail_threads_per_core = hwloc_avail ? hwloc::get_available_threads_per_core() : 1 ;
-
-  // (numa,core) coordinate of the process:
-  const std::pair<unsigned,unsigned> proc_coord = Kokkos::hwloc::get_this_thread_coordinate();
-
-  //------------------------------------------------------------------------
-  // Defaults for unspecified inputs:
-
-  if ( ! use_numa_count ) {
-    // Default to use all NUMA regions
-    use_numa_count = ! thread_count ? avail_numa_count : (
-                       thread_count < avail_numa_count ? thread_count : avail_numa_count );
-  }
-
-  if ( ! use_cores_per_numa ) {
-    // Default to use all but one core if asynchronous, all cores if synchronous.
-    const unsigned threads_per_numa = thread_count / use_numa_count ;
-
-    use_cores_per_numa = ! threads_per_numa ? avail_cores_per_numa - ( allow_async ? 1 : 0 ) : (
-                           threads_per_numa < avail_cores_per_numa ? threads_per_numa : avail_cores_per_numa );
-  }
-
-  if ( ! thread_count ) {
-    thread_count = use_numa_count * use_cores_per_numa * avail_threads_per_core ;
-  }
-
-  //------------------------------------------------------------------------
-  // Input verification:
-
-  const bool valid_numa      = use_numa_count <= avail_numa_count ;
-  const bool valid_cores     = use_cores_per_numa &&
-                               use_cores_per_numa <= avail_cores_per_numa ;
-  const bool valid_threads   = thread_count &&
-                               thread_count <= use_numa_count * use_cores_per_numa * avail_threads_per_core ;
-  const bool balanced_numa   = ! ( thread_count % use_numa_count );
-  const bool balanced_cores  = ! ( thread_count % ( use_numa_count * use_cores_per_numa ) );
-
-  const bool valid_input = valid_numa && valid_cores && valid_threads && balanced_numa && balanced_cores ;
-
-  if ( ! valid_input ) {
-
-    std::ostringstream msg ;
-
-    msg << label << " HWLOC ERROR(s)" ;
-
-    if ( ! valid_threads ) {
-      msg << " : thread_count(" << thread_count
-          << ") exceeds capacity("
-          << use_numa_count * use_cores_per_numa * avail_threads_per_core
-          << ")" ;
-    }
-    if ( ! valid_numa ) {
-      msg << " : use_numa_count(" << use_numa_count
-          << ") exceeds capacity(" << avail_numa_count << ")" ;
-    }
-    if ( ! valid_cores ) {
-      msg << " : use_cores_per_numa(" << use_cores_per_numa
-          << ") exceeds capacity(" << avail_cores_per_numa << ")" ;
-    }
-    if ( ! balanced_numa ) {
-      msg << " : thread_count(" << thread_count
-          << ") imbalanced among numa(" << use_numa_count << ")" ;
-    }
-    if ( ! balanced_cores ) {
-      msg << " : thread_count(" << thread_count
-          << ") imbalanced among cores(" << use_numa_count * use_cores_per_numa << ")" ;
-    }
-
-    Kokkos::Impl::throw_runtime_exception( msg.str() );
-  }
-
-  const unsigned thread_spawn_synchronous =
-    ( allow_async &&
-      1 < thread_count &&
-      ( use_numa_count     < avail_numa_count ||
-        use_cores_per_numa < avail_cores_per_numa ) )
-     ? 0 /* asyncronous */
-     : 1 /* synchronous, threads_coord[0] is process core */ ;
-
-  // Determine binding coordinates for to-be-spawned threads so that
-  // threads may be bound to cores as they are spawned.
-
-  const unsigned threads_per_core = thread_count / ( use_numa_count * use_cores_per_numa );
-
-  if ( thread_spawn_synchronous ) {
-    // Working synchronously and include process core as threads_coord[0].
-    // Swap the NUMA coordinate of the process core with 0
-    // Swap the CORE coordinate of the process core with 0
-    for ( unsigned i = 0 , inuma = avail_numa_count - use_numa_count ; inuma < avail_numa_count ; ++inuma ) {
-      const unsigned numa_coord = 0 == inuma ? proc_coord.first : ( proc_coord.first == inuma ? 0 : inuma );
-      for ( unsigned icore = avail_cores_per_numa - use_cores_per_numa ; icore < avail_cores_per_numa ; ++icore ) {
-        const unsigned core_coord = 0 == icore ? proc_coord.second : ( proc_coord.second == icore ? 0 : icore );
-        for ( unsigned ith = 0 ; ith < threads_per_core ; ++ith , ++i ) {
-          threads_coord[i].first  = numa_coord ;
-          threads_coord[i].second = core_coord ;
-        }
-      }
-    }
-  }
-  else if ( use_numa_count < avail_numa_count ) {
-    // Working asynchronously and omit the process' NUMA region from the pool.
-    // Swap the NUMA coordinate of the process core with ( ( avail_numa_count - use_numa_count ) - 1 )
-    const unsigned numa_coord_swap = ( avail_numa_count - use_numa_count ) - 1 ;
-    for ( unsigned i = 0 , inuma = avail_numa_count - use_numa_count ; inuma < avail_numa_count ; ++inuma ) {
-      const unsigned numa_coord = proc_coord.first == inuma ? numa_coord_swap : inuma ;
-      for ( unsigned icore = avail_cores_per_numa - use_cores_per_numa ; icore < avail_cores_per_numa ; ++icore ) {
-        const unsigned core_coord = icore ;
-        for ( unsigned ith = 0 ; ith < threads_per_core ; ++ith , ++i ) {
-          threads_coord[i].first  = numa_coord ;
-          threads_coord[i].second = core_coord ;
-        }
-      }
-    }
-  }
-  else if ( use_cores_per_numa < avail_cores_per_numa ) {
-    // Working asynchronously and omit the process' core from the pool.
-    // Swap the CORE coordinate of the process core with ( ( avail_cores_per_numa - use_cores_per_numa ) - 1 )
-    const unsigned core_coord_swap = ( avail_cores_per_numa - use_cores_per_numa ) - 1 ;
-    for ( unsigned i = 0 , inuma = avail_numa_count - use_numa_count ; inuma < avail_numa_count ; ++inuma ) {
-      const unsigned numa_coord = inuma ;
-      for ( unsigned icore = avail_cores_per_numa - use_cores_per_numa ; icore < avail_cores_per_numa ; ++icore ) {
-        const unsigned core_coord = proc_coord.second == icore ? core_coord_swap : icore ;
-        for ( unsigned ith = 0 ; ith < threads_per_core ; ++ith , ++i ) {
-          threads_coord[i].first  = numa_coord ;
-          threads_coord[i].second = core_coord ;
-        }
-      }
-    }
-  }
-
-  return thread_spawn_synchronous ;
-}
-
-} /* namespace hwloc */
-} /* namespace Kokkos */
-
-/*--------------------------------------------------------------------------*/
-/*--------------------------------------------------------------------------*/
-
-#if defined( KOKKOS_HAVE_HWLOC )
-
-#include <iostream>
-#include <sstream>
-#include <stdexcept>
-
-/*--------------------------------------------------------------------------*/
-/* Third Party Libraries */
-
-/* Hardware locality library: http://www.open-mpi.org/projects/hwloc/ */
-#include <hwloc.h>
-
-#define  REQUIRED_HWLOC_API_VERSION  0x000010300
-
-#if HWLOC_API_VERSION < REQUIRED_HWLOC_API_VERSION
-#error "Requires  http://www.open-mpi.org/projects/hwloc/  Version 1.3 or greater"
-#endif
-
-/*--------------------------------------------------------------------------*/
-
-namespace Kokkos {
-namespace hwloc {
-namespace {
-
-inline
-void print_bitmap( std::ostream & s , const hwloc_const_bitmap_t bitmap )
-{
-  s << "{" ;
-  for ( int i = hwloc_bitmap_first( bitmap ) ;
-        -1 != i ; i = hwloc_bitmap_next( bitmap , i ) ) {
-    s << " " << i ;
-  }
-  s << " }" ;
-}
-
-enum { MAX_CORE = 1024 };
-
-std::pair<unsigned,unsigned> s_core_topology(0,0);
-unsigned                     s_core_capacity(0);
-hwloc_topology_t             s_hwloc_topology(0);
-hwloc_bitmap_t               s_hwloc_location(0);
-hwloc_bitmap_t               s_process_binding(0);
-hwloc_bitmap_t               s_core[ MAX_CORE ];
-
-struct Sentinel {
-  ~Sentinel();
-  Sentinel();
-};
-
-bool sentinel()
-{
-  static Sentinel self ;
-
-  if ( 0 == s_hwloc_topology ) {
-    std::cerr << "Kokkos::hwloc ERROR : Called after return from main()" << std::endl ;
-    std::cerr.flush();
-  }
-
-  return 0 != s_hwloc_topology ;
-}
-
-Sentinel::~Sentinel()
-{
-  hwloc_topology_destroy( s_hwloc_topology );
-  hwloc_bitmap_free( s_process_binding );
-  hwloc_bitmap_free( s_hwloc_location );
-
-  s_core_topology.first  = 0 ;
-  s_core_topology.second = 0 ;
-  s_core_capacity   = 0 ;
-  s_hwloc_topology  = 0 ;
-  s_hwloc_location  = 0 ;
-  s_process_binding = 0 ;
-}
-
-Sentinel::Sentinel()
-{
-#if defined(__MIC__)
-  static const bool remove_core_0 = true ;
-#else
-  static const bool remove_core_0 = false ;
-#endif
-
-  s_core_topology   = std::pair<unsigned,unsigned>(0,0);
-  s_core_capacity   = 0 ;
-  s_hwloc_topology  = 0 ;
-  s_hwloc_location  = 0 ;
-  s_process_binding = 0 ;
-
-  for ( unsigned i = 0 ; i < MAX_CORE ; ++i ) s_core[i] = 0 ;
-
-  hwloc_topology_init( & s_hwloc_topology );
-  hwloc_topology_load( s_hwloc_topology );
-
-  s_hwloc_location  = hwloc_bitmap_alloc();
-  s_process_binding = hwloc_bitmap_alloc();
-
-  hwloc_get_cpubind( s_hwloc_topology , s_process_binding ,  HWLOC_CPUBIND_PROCESS );
-
-  if ( remove_core_0 ) {
-
-    const hwloc_obj_t core = hwloc_get_obj_by_type( s_hwloc_topology , HWLOC_OBJ_CORE , 0 );
-
-    if ( hwloc_bitmap_intersects( s_process_binding , core->allowed_cpuset ) ) {
-
-      hwloc_bitmap_t s_process_no_core_zero = hwloc_bitmap_alloc();
-
-      hwloc_bitmap_andnot( s_process_no_core_zero , s_process_binding , core->allowed_cpuset );
-
-      bool ok = 0 == hwloc_set_cpubind( s_hwloc_topology ,
-                                        s_process_no_core_zero ,
-                                        HWLOC_CPUBIND_PROCESS | HWLOC_CPUBIND_STRICT );
-
-      if ( ok ) {
-        hwloc_get_cpubind( s_hwloc_topology , s_process_binding ,  HWLOC_CPUBIND_PROCESS );
-
-        ok = 0 != hwloc_bitmap_isequal( s_process_binding , s_process_no_core_zero );
-      }
-
-      hwloc_bitmap_free( s_process_no_core_zero );
-
-      if ( ! ok ) {
-        std::cerr << "WARNING: Kokkos::hwloc attempted and failed to move process off of core #0" << std::endl ;
-      }
-    }
-  }
-
-  // Choose a hwloc object type for the NUMA level, which may not exist.
-
-  hwloc_obj_type_t root_type = HWLOC_OBJ_TYPE_MAX ;
-
-  {
-    // Object types to search, in order.
-    static const hwloc_obj_type_t candidate_root_type[] =
-      { HWLOC_OBJ_NODE     /* NUMA region     */
-      , HWLOC_OBJ_SOCKET   /* hardware socket */
-      , HWLOC_OBJ_MACHINE  /* local machine   */
-      };
-
-    enum { CANDIDATE_ROOT_TYPE_COUNT =
-             sizeof(candidate_root_type) / sizeof(hwloc_obj_type_t) };
-
-    for ( int k = 0 ; k < CANDIDATE_ROOT_TYPE_COUNT && HWLOC_OBJ_TYPE_MAX == root_type ; ++k ) {
-      if ( 0 < hwloc_get_nbobjs_by_type( s_hwloc_topology , candidate_root_type[k] ) ) {
-        root_type = candidate_root_type[k] ;
-      }
-    }
-  }
-
-  // Determine which of these 'root' types are available to this process.
-  // The process may have been bound (e.g., by MPI) to a subset of these root types.
-  // Determine current location of the master (calling) process>
-
-  hwloc_bitmap_t proc_cpuset_location = hwloc_bitmap_alloc();
-
-  hwloc_get_last_cpu_location( s_hwloc_topology , proc_cpuset_location , HWLOC_CPUBIND_THREAD );
-
-  const unsigned max_root = hwloc_get_nbobjs_by_type( s_hwloc_topology , root_type );
-
-  unsigned root_base     = max_root ;
-  unsigned root_count    = 0 ;
-  unsigned core_per_root = 0 ;
-  unsigned pu_per_core   = 0 ;
-  bool     symmetric     = true ;
-
-  for ( unsigned i = 0 ; i < max_root ; ++i ) {
-
-    const hwloc_obj_t root = hwloc_get_obj_by_type( s_hwloc_topology , root_type , i );
-
-    if ( hwloc_bitmap_intersects( s_process_binding , root->allowed_cpuset ) ) {
-
-      ++root_count ;
-
-      // Remember which root (NUMA) object the master thread is running on.
-      // This will be logical NUMA rank #0 for this process.
-
-      if ( hwloc_bitmap_intersects( proc_cpuset_location, root->allowed_cpuset ) ) {
-        root_base = i ;
-      }
-
-      // Count available cores:
-
-      const unsigned max_core =
-        hwloc_get_nbobjs_inside_cpuset_by_type( s_hwloc_topology ,
-                                                root->allowed_cpuset ,
-                                                HWLOC_OBJ_CORE );
-
-      unsigned core_count = 0 ;
-
-      for ( unsigned j = 0 ; j < max_core ; ++j ) {
-
-        const hwloc_obj_t core =
-          hwloc_get_obj_inside_cpuset_by_type( s_hwloc_topology ,
-                                               root->allowed_cpuset ,
-                                               HWLOC_OBJ_CORE , j );
-
-        // If process' cpuset intersects core's cpuset then process can access this core.
-        // Must use intersection instead of inclusion because the Intel-Phi
-        // MPI may bind the process to only one of the core's hyperthreads.
-        //
-        // Assumption: if the process can access any hyperthread of the core
-        // then it has ownership of the entire core.
-        // This assumes that it would be performance-detrimental
-        // to spawn more than one MPI process per core and use nested threading.
-
-        if ( hwloc_bitmap_intersects( s_process_binding , core->allowed_cpuset ) ) {
-
-          ++core_count ;
-
-          const unsigned pu_count =
-            hwloc_get_nbobjs_inside_cpuset_by_type( s_hwloc_topology ,
-                                                    core->allowed_cpuset ,
-                                                    HWLOC_OBJ_PU );
-
-          if ( pu_per_core == 0 ) pu_per_core = pu_count ;
-
-          // Enforce symmetry by taking the minimum:
-
-          pu_per_core = std::min( pu_per_core , pu_count );
-
-          if ( pu_count != pu_per_core ) symmetric = false ;
-        }
-      }
-
-      if ( 0 == core_per_root ) core_per_root = core_count ;
-
-      // Enforce symmetry by taking the minimum:
-
-      core_per_root = std::min( core_per_root , core_count );
-
-      if ( core_count != core_per_root ) symmetric = false ;
-    }
-  }
-
-  s_core_topology.first  = root_count ;
-  s_core_topology.second = core_per_root ;
-  s_core_capacity        = pu_per_core ;
-
-  // Fill the 's_core' array for fast mapping from a core coordinate to the
-  // hwloc cpuset object required for thread location querying and binding.
-
-  for ( unsigned i = 0 ; i < max_root ; ++i ) {
-
-    const unsigned root_rank = ( i + root_base ) % max_root ;
-
-    const hwloc_obj_t root = hwloc_get_obj_by_type( s_hwloc_topology , root_type , root_rank );
-
-    if ( hwloc_bitmap_intersects( s_process_binding , root->allowed_cpuset ) ) {
-
-      const unsigned max_core =
-        hwloc_get_nbobjs_inside_cpuset_by_type( s_hwloc_topology ,
-                                                root->allowed_cpuset ,
-                                                HWLOC_OBJ_CORE );
-
-      unsigned core_count = 0 ;
-
-      for ( unsigned j = 0 ; j < max_core && core_count < core_per_root ; ++j ) {
-
-        const hwloc_obj_t core =
-          hwloc_get_obj_inside_cpuset_by_type( s_hwloc_topology ,
-                                               root->allowed_cpuset ,
-                                               HWLOC_OBJ_CORE , j );
-
-        if ( hwloc_bitmap_intersects( s_process_binding , core->allowed_cpuset ) ) {
-
-          s_core[ core_count + core_per_root * i ] = core->allowed_cpuset ;
-
-          ++core_count ;
-        }
-      }
-    }
-  }
-
-  hwloc_bitmap_free( proc_cpuset_location );
-
-  if ( ! symmetric ) {
-    std::cout << "Kokkos::hwloc WARNING: Using a symmetric subset of a non-symmetric core topology."
-              << std::endl ;
-  }
-}
-
-
-} // namespace
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-bool available()
-{ return true ; }
-
-unsigned get_available_numa_count()
-{ sentinel(); return s_core_topology.first ; }
-
-unsigned get_available_cores_per_numa()
-{ sentinel(); return s_core_topology.second ; }
-
-unsigned get_available_threads_per_core()
-{ sentinel(); return s_core_capacity ; }
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-unsigned bind_this_thread(
-  const unsigned               coordinate_count ,
-  std::pair<unsigned,unsigned> coordinate[] )
-{
-  unsigned i = 0 ;
-
-  try {
-    const std::pair<unsigned,unsigned> current = get_this_thread_coordinate();
-
-    // Match one of the requests:
-    for ( i = 0 ; i < coordinate_count && current != coordinate[i] ; ++i );
-
-    if ( coordinate_count == i ) {
-      // Match the first request (typically NUMA):
-      for ( i = 0 ; i < coordinate_count && current.first != coordinate[i].first ; ++i );
-    }
-
-    if ( coordinate_count == i ) {
-      // Match any unclaimed request:
-      for ( i = 0 ; i < coordinate_count && ~0u == coordinate[i].first  ; ++i );
-    }
-
-    if ( coordinate_count == i || ! bind_this_thread( coordinate[i] ) ) {
-       // Failed to bind:
-       i = ~0u ;
-    }
-
-    if ( i < coordinate_count ) {
-
-#if DEBUG_PRINT
-      if ( current != coordinate[i] ) {
-        std::cout << "  bind_this_thread: rebinding from ("
-                  << current.first << ","
-                  << current.second
-                  << ") to ("
-                  << coordinate[i].first << ","
-                  << coordinate[i].second
-                  << ")" << std::endl ;
-      }
-#endif
-
-      coordinate[i].first  = ~0u ;
-      coordinate[i].second = ~0u ;
-    }
-  }
-  catch( ... ) {
-    i = ~0u ;
-  }
-
-  return i ;
-}
-
-
-bool bind_this_thread( const std::pair<unsigned,unsigned> coord )
-{
-  if ( ! sentinel() ) return false ;
-
-#if DEBUG_PRINT
-
-  std::cout << "Kokkos::bind_this_thread() at " ;
-
-  hwloc_get_last_cpu_location( s_hwloc_topology ,
-                               s_hwloc_location , HWLOC_CPUBIND_THREAD );
-
-  print_bitmap( std::cout , s_hwloc_location );
-
-  std::cout << " to " ;
-
-  print_bitmap( std::cout , s_core[ coord.second + coord.first * s_core_topology.second ] );
-
-  std::cout << std::endl ;
-
-#endif
-
-  // As safe and fast as possible.
-  // Fast-lookup by caching the coordinate -> hwloc cpuset mapping in 's_core'.
-  return coord.first  < s_core_topology.first &&
-         coord.second < s_core_topology.second &&
-         0 == hwloc_set_cpubind( s_hwloc_topology ,
-                                 s_core[ coord.second + coord.first * s_core_topology.second ] ,
-                                 HWLOC_CPUBIND_THREAD | HWLOC_CPUBIND_STRICT );
-}
-
-bool unbind_this_thread()
-{
-  if ( ! sentinel() ) return false ;
-
-#define HWLOC_DEBUG_PRINT 0
-
-#if HWLOC_DEBUG_PRINT
-
-  std::cout << "Kokkos::unbind_this_thread() from " ;
-
-  hwloc_get_cpubind( s_hwloc_topology , s_hwloc_location , HWLOC_CPUBIND_THREAD );
-
-  print_bitmap( std::cout , s_hwloc_location );
-
-#endif
-
-  const bool result =
-    s_hwloc_topology &&
-    0 == hwloc_set_cpubind( s_hwloc_topology ,
-                            s_process_binding ,
-                            HWLOC_CPUBIND_THREAD | HWLOC_CPUBIND_STRICT );
-
-#if HWLOC_DEBUG_PRINT
-
-  std::cout << " to " ;
-
-  hwloc_get_cpubind( s_hwloc_topology , s_hwloc_location , HWLOC_CPUBIND_THREAD );
-
-  print_bitmap( std::cout , s_hwloc_location );
-
-  std::cout << std::endl ;
-
-#endif
-
-  return result ;
-
-#undef HWLOC_DEBUG_PRINT
-
-}
-
-//----------------------------------------------------------------------------
-
-std::pair<unsigned,unsigned> get_this_thread_coordinate()
-{
-  std::pair<unsigned,unsigned> coord(0u,0u);
-
-  if ( ! sentinel() ) return coord ;
-
-  const unsigned n = s_core_topology.first * s_core_topology.second ;
-
-  // Using the pre-allocated 's_hwloc_location' to avoid memory
-  // allocation by this thread.  This call is NOT thread-safe.
-  hwloc_get_last_cpu_location( s_hwloc_topology ,
-                               s_hwloc_location , HWLOC_CPUBIND_THREAD );
-
-  unsigned i = 0 ;
-
-  while ( i < n && ! hwloc_bitmap_intersects( s_hwloc_location , s_core[ i ] ) ) ++i ;
-
-  if ( i < n ) {
-    coord.first  = i / s_core_topology.second ;
-    coord.second = i % s_core_topology.second ;
-  }
-
-  return coord ;
-}
-
-//----------------------------------------------------------------------------
-
-} /* namespace hwloc */
-} /* namespace Kokkos */
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#else /* ! defined( KOKKOS_HAVE_HWLOC ) */
-
-namespace Kokkos {
-namespace hwloc {
-
-bool available() { return false ; }
-
-unsigned get_available_numa_count() { return 1 ; }
-unsigned get_available_cores_per_numa() { return 1 ; }
-unsigned get_available_threads_per_core() { return 1 ; }
-
-unsigned bind_this_thread( const unsigned , std::pair<unsigned,unsigned>[] )
-{ return ~0 ; }
-
-bool bind_this_thread( const std::pair<unsigned,unsigned> )
-{ return false ; }
-
-bool unbind_this_thread()
-{ return true ; }
-
-std::pair<unsigned,unsigned> get_this_thread_coordinate()
-{ return std::pair<unsigned,unsigned>(0,0); }
-
-} // namespace hwloc
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-#endif
-
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_spinwait.cpp b/lib/kokkos/core/src/impl/Kokkos_spinwait.cpp
deleted file mode 100644
index 1e9ff91c29..0000000000
--- a/lib/kokkos/core/src/impl/Kokkos_spinwait.cpp
+++ /dev/null
@@ -1,80 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#include <Kokkos_Macros.hpp>
-#include <impl/Kokkos_spinwait.hpp>
-
-/*--------------------------------------------------------------------------*/
-
-#if ( KOKKOS_ENABLE_ASM )
-  #if defined( __arm__ )
-    /* No-operation instruction to idle the thread. */
-    #define YIELD   asm volatile("nop")
-  #else
-    /* Pause instruction to prevent excess processor bus usage */
-    #define YIELD   asm volatile("pause\n":::"memory")
-  #endif
-#elif defined( KOKKOS_HAVE_WINTHREAD )
-  #include <process.h>
-  #define YIELD  Sleep(0)
-#else
-  #include <sched.h>
-  #define YIELD  sched_yield()
-#endif
-
-/*--------------------------------------------------------------------------*/
-
-namespace Kokkos {
-namespace Impl {
-#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
-void spinwait( volatile int & flag , const int value )
-{
-  while ( value == flag ) {
-    YIELD ;
-  }
-}
-#endif
-
-} /* namespace Impl */
-} /* namespace Kokkos */
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_spinwait.hpp b/lib/kokkos/core/src/impl/Kokkos_spinwait.hpp
deleted file mode 100644
index 966291abd9..0000000000
--- a/lib/kokkos/core/src/impl/Kokkos_spinwait.hpp
+++ /dev/null
@@ -1,64 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
-//              Copyright (2012) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-
-#ifndef KOKKOS_SPINWAIT_HPP
-#define KOKKOS_SPINWAIT_HPP
-
-#include <Kokkos_Macros.hpp>
-
-namespace Kokkos {
-namespace Impl {
-
-#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
-void spinwait( volatile int & flag , const int value );
-#else
-KOKKOS_INLINE_FUNCTION
-void spinwait( volatile int & , const int ) {}
-#endif
-
-} /* namespace Impl */
-} /* namespace Kokkos */
-
-#endif /* #ifndef KOKKOS_SPINWAIT_HPP */
-
-- 
GitLab


From a2aa6c5be0d5b8e1f187947796c43f5470a604df Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Feb 2015 22:09:15 +0000
Subject: [PATCH 195/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13057
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 lib/kokkos/Makefile.lammps                    |  170 +
 lib/kokkos/README                             |   44 +
 lib/kokkos/TPL/KokkosTPL_dummy.cpp            |    0
 lib/kokkos/TPL/cmake/Dependencies.cmake       |    9 +
 .../TPL/cub/block/block_discontinuity.cuh     |  587 ++++
 lib/kokkos/TPL/cub/block/block_exchange.cuh   |  918 ++++++
 lib/kokkos/TPL/cub/block/block_histogram.cuh  |  414 +++
 lib/kokkos/TPL/cub/block/block_load.cuh       | 1122 +++++++
 lib/kokkos/TPL/cub/block/block_radix_rank.cuh |  479 +++
 lib/kokkos/TPL/cub/block/block_radix_sort.cuh |  608 ++++
 .../TPL/cub/block/block_raking_layout.cuh     |  145 +
 lib/kokkos/TPL/cub/block/block_reduce.cuh     |  563 ++++
 lib/kokkos/TPL/cub/block/block_scan.cuh       | 2233 +++++++++++++
 lib/kokkos/TPL/cub/block/block_store.cuh      |  926 ++++++
 .../block_histogram_atomic.cuh                |   85 +
 .../specializations/block_histogram_sort.cuh  |  197 ++
 .../specializations/block_reduce_raking.cuh   |  214 ++
 .../block_reduce_warp_reductions.cuh          |  198 ++
 .../specializations/block_scan_raking.cuh     |  761 +++++
 .../specializations/block_scan_warp_scans.cuh |  342 ++
 lib/kokkos/TPL/cub/cub.cuh                    |   84 +
 .../cub/device/block/block_histo_tiles.cuh    |  322 ++
 .../device/block/block_partition_tiles.cuh    |  381 +++
 .../block_radix_sort_downsweep_tiles.cuh      |  713 +++++
 .../block/block_radix_sort_upsweep_tiles.cuh  |  464 +++
 .../block/block_reduce_by_key_tiles.cuh       |  399 +++
 .../cub/device/block/block_reduce_tiles.cuh   |  375 +++
 .../TPL/cub/device/block/block_scan_tiles.cuh |  509 +++
 .../TPL/cub/device/block/scan_tiles_types.cuh |  318 ++
 .../block_histo_tiles_gatomic.cuh             |  184 ++
 .../block_histo_tiles_satomic.cuh             |  237 ++
 .../block_histo_tiles_sort.cuh                |  364 +++
 .../TPL/cub/device/device_histogram.cuh       | 1062 +++++++
 .../TPL/cub/device/device_radix_sort.cuh      |  890 ++++++
 lib/kokkos/TPL/cub/device/device_reduce.cuh   |  775 +++++
 .../TPL/cub/device/device_reduce_by_key.cuh   |  633 ++++
 lib/kokkos/TPL/cub/device/device_reorder.cuh  |  550 ++++
 lib/kokkos/TPL/cub/device/device_scan.cuh     |  812 +++++
 lib/kokkos/TPL/cub/grid/grid_barrier.cuh      |  211 ++
 lib/kokkos/TPL/cub/grid/grid_even_share.cuh   |  197 ++
 lib/kokkos/TPL/cub/grid/grid_mapping.cuh      |   95 +
 lib/kokkos/TPL/cub/grid/grid_queue.cuh        |  207 ++
 lib/kokkos/TPL/cub/host/spinlock.cuh          |  123 +
 lib/kokkos/TPL/cub/thread/thread_load.cuh     |  429 +++
 .../TPL/cub/thread/thread_operators.cuh       |  145 +
 lib/kokkos/TPL/cub/thread/thread_reduce.cuh   |  145 +
 lib/kokkos/TPL/cub/thread/thread_scan.cuh     |  231 ++
 lib/kokkos/TPL/cub/thread/thread_store.cuh    |  412 +++
 lib/kokkos/TPL/cub/util_allocator.cuh         |  661 ++++
 lib/kokkos/TPL/cub/util_arch.cuh              |  295 ++
 lib/kokkos/TPL/cub/util_debug.cuh             |  115 +
 lib/kokkos/TPL/cub/util_device.cuh            |  378 +++
 lib/kokkos/TPL/cub/util_iterator.cuh          |  718 +++++
 lib/kokkos/TPL/cub/util_macro.cuh             |  107 +
 lib/kokkos/TPL/cub/util_namespace.cuh         |   41 +
 lib/kokkos/TPL/cub/util_ptx.cuh               |  380 +++
 lib/kokkos/TPL/cub/util_type.cuh              |  685 ++++
 lib/kokkos/TPL/cub/util_vector.cuh            |  166 +
 .../warp/specializations/warp_reduce_shfl.cuh |  358 +++
 .../warp/specializations/warp_reduce_smem.cuh |  291 ++
 .../warp/specializations/warp_scan_shfl.cuh   |  371 +++
 .../warp/specializations/warp_scan_smem.cuh   |  327 ++
 lib/kokkos/TPL/cub/warp/warp_reduce.cuh       |  677 ++++
 lib/kokkos/TPL/cub/warp/warp_scan.cuh         | 1297 ++++++++
 lib/kokkos/algorithms/src/Kokkos_Random.hpp   | 1691 ++++++++++
 lib/kokkos/algorithms/src/Kokkos_Sort.hpp     |  486 +++
 lib/kokkos/containers/src/Kokkos_Bitset.hpp   |  437 +++
 lib/kokkos/containers/src/Kokkos_DualView.hpp |  678 ++++
 .../containers/src/Kokkos_Functional.hpp      |  132 +
 .../containers/src/Kokkos_SegmentedView.hpp   |  478 +++
 .../containers/src/Kokkos_StaticCrsGraph.hpp  |  225 ++
 .../containers/src/Kokkos_UnorderedMap.hpp    |  848 +++++
 lib/kokkos/containers/src/Kokkos_Vector.hpp   |  282 ++
 .../src/impl/Kokkos_Bitset_impl.hpp           |  173 +
 .../src/impl/Kokkos_Functional_impl.hpp       |  154 +
 .../impl/Kokkos_StaticCrsGraph_factory.hpp    |  223 ++
 .../src/impl/Kokkos_UnorderedMap_impl.cpp     |  101 +
 .../src/impl/Kokkos_UnorderedMap_impl.hpp     |  297 ++
 lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp  |  237 ++
 lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp |  591 ++++
 lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp |  670 ++++
 .../core/src/Cuda/Kokkos_Cuda_Internal.hpp    |  171 +
 .../core/src/Cuda/Kokkos_Cuda_Parallel.hpp    | 1591 ++++++++++
 .../core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp  |  421 +++
 .../src/Cuda/Kokkos_Cuda_Vectorization.hpp    |  291 ++
 lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp |  299 ++
 .../core/src/Cuda/Kokkos_Cuda_abort.hpp       |  117 +
 lib/kokkos/core/src/Kokkos_Atomic.hpp         |  236 ++
 lib/kokkos/core/src/Kokkos_Core.hpp           |  106 +
 lib/kokkos/core/src/Kokkos_Core_fwd.hpp       |  150 +
 lib/kokkos/core/src/Kokkos_CrsArray.hpp       |  171 +
 lib/kokkos/core/src/Kokkos_Cuda.hpp           |  263 ++
 lib/kokkos/core/src/Kokkos_CudaSpace.hpp      |  468 +++
 lib/kokkos/core/src/Kokkos_CudaTypes.hpp      |  139 +
 lib/kokkos/core/src/Kokkos_ExecPolicy.hpp     |  439 +++
 lib/kokkos/core/src/Kokkos_HostSpace.hpp      |  161 +
 lib/kokkos/core/src/Kokkos_Layout.hpp         |  176 +
 lib/kokkos/core/src/Kokkos_Macros.hpp         |  433 +++
 lib/kokkos/core/src/Kokkos_MemoryTraits.hpp   |  118 +
 lib/kokkos/core/src/Kokkos_OpenMP.hpp         |  176 +
 lib/kokkos/core/src/Kokkos_Pair.hpp           |  457 +++
 lib/kokkos/core/src/Kokkos_Parallel.hpp       |  598 ++++
 lib/kokkos/core/src/Kokkos_Qthread.hpp        |  165 +
 lib/kokkos/core/src/Kokkos_ScratchSpace.hpp   |  115 +
 lib/kokkos/core/src/Kokkos_Serial.hpp         |  879 +++++
 lib/kokkos/core/src/Kokkos_TaskPolicy.hpp     |  467 +++
 lib/kokkos/core/src/Kokkos_Threads.hpp        |  214 ++
 lib/kokkos/core/src/Kokkos_Vectorization.hpp  |  100 +
 lib/kokkos/core/src/Kokkos_View.hpp           | 1863 +++++++++++
 lib/kokkos/core/src/Kokkos_hwloc.hpp          |  140 +
 .../src/OpenMP/Kokkos_OpenMP_Parallel.hpp     |  496 +++
 .../core/src/OpenMP/Kokkos_OpenMPexec.cpp     |  365 +++
 .../core/src/OpenMP/Kokkos_OpenMPexec.hpp     |  758 +++++
 .../core/src/Qthread/Kokkos_QthreadExec.cpp   |  380 +++
 .../core/src/Qthread/Kokkos_QthreadExec.hpp   |  580 ++++
 .../src/Qthread/Kokkos_Qthread_Parallel.hpp   |  418 +++
 .../src/Qthread/Kokkos_Qthread_TaskPolicy.cpp |  299 ++
 .../src/Qthread/Kokkos_Qthread_TaskPolicy.hpp |  736 +++++
 .../core/src/Threads/Kokkos_ThreadsExec.cpp   |  745 +++++
 .../core/src/Threads/Kokkos_ThreadsExec.hpp   | 1041 ++++++
 .../src/Threads/Kokkos_ThreadsExec_base.cpp   |  254 ++
 .../src/Threads/Kokkos_Threads_Parallel.hpp   |  427 +++
 lib/kokkos/core/src/build.cuda.mac            |   28 +
 lib/kokkos/core/src/build_common.sh           |  281 ++
 .../core/src/impl/Kokkos_AnalyzeShape.hpp     |  260 ++
 .../src/impl/Kokkos_Atomic_Assembly_X86.hpp   |  176 +
 .../Kokkos_Atomic_Compare_Exchange_Strong.hpp |  231 ++
 .../core/src/impl/Kokkos_Atomic_Exchange.hpp  |  305 ++
 .../core/src/impl/Kokkos_Atomic_Fetch_Add.hpp |  297 ++
 .../core/src/impl/Kokkos_Atomic_Fetch_And.hpp |  125 +
 .../core/src/impl/Kokkos_Atomic_Fetch_Or.hpp  |  125 +
 .../core/src/impl/Kokkos_Atomic_Generic.hpp   |  383 +++
 .../core/src/impl/Kokkos_Atomic_View.hpp      |  448 +++
 lib/kokkos/core/src/impl/Kokkos_Core.cpp      |  441 +++
 .../core/src/impl/Kokkos_CrsArray_factory.hpp |  223 ++
 lib/kokkos/core/src/impl/Kokkos_Error.cpp     |  195 ++
 lib/kokkos/core/src/impl/Kokkos_Error.hpp     |   80 +
 .../core/src/impl/Kokkos_FunctorAdapter.hpp   |  960 ++++++
 lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp |  271 ++
 .../core/src/impl/Kokkos_MemoryTracking.hpp   |  374 +++
 .../core/src/impl/Kokkos_Memory_Fence.hpp     |   73 +
 .../core/src/impl/Kokkos_PhysicalLayout.hpp   |   84 +
 lib/kokkos/core/src/impl/Kokkos_Serial.cpp    |  119 +
 .../src/impl/Kokkos_Serial_TaskPolicy.cpp     |  324 ++
 .../src/impl/Kokkos_Serial_TaskPolicy.hpp     |  763 +++++
 lib/kokkos/core/src/impl/Kokkos_Shape.cpp     |  178 ++
 lib/kokkos/core/src/impl/Kokkos_Shape.hpp     |  917 ++++++
 .../core/src/impl/Kokkos_StaticAssert.hpp     |   79 +
 lib/kokkos/core/src/impl/Kokkos_Tags.hpp      |  131 +
 lib/kokkos/core/src/impl/Kokkos_Timer.hpp     |  115 +
 lib/kokkos/core/src/impl/Kokkos_Traits.hpp    |  370 +++
 .../core/src/impl/Kokkos_ViewDefault.hpp      | 2818 +++++++++++++++++
 .../core/src/impl/Kokkos_ViewOffset.hpp       | 1335 ++++++++
 .../core/src/impl/Kokkos_ViewSupport.hpp      |  541 ++++
 .../core/src/impl/Kokkos_ViewTileLeft.hpp     |  195 ++
 .../core/src/impl/Kokkos_Volatile_Load.hpp    |  242 ++
 lib/kokkos/core/src/impl/Kokkos_hwloc.cpp     |  704 ++++
 lib/kokkos/core/src/impl/Kokkos_spinwait.cpp  |   80 +
 lib/kokkos/core/src/impl/Kokkos_spinwait.hpp  |   64 +
 159 files changed, 67610 insertions(+)
 create mode 100755 lib/kokkos/Makefile.lammps
 create mode 100755 lib/kokkos/README
 create mode 100755 lib/kokkos/TPL/KokkosTPL_dummy.cpp
 create mode 100755 lib/kokkos/TPL/cmake/Dependencies.cmake
 create mode 100755 lib/kokkos/TPL/cub/block/block_discontinuity.cuh
 create mode 100755 lib/kokkos/TPL/cub/block/block_exchange.cuh
 create mode 100755 lib/kokkos/TPL/cub/block/block_histogram.cuh
 create mode 100755 lib/kokkos/TPL/cub/block/block_load.cuh
 create mode 100755 lib/kokkos/TPL/cub/block/block_radix_rank.cuh
 create mode 100755 lib/kokkos/TPL/cub/block/block_radix_sort.cuh
 create mode 100755 lib/kokkos/TPL/cub/block/block_raking_layout.cuh
 create mode 100755 lib/kokkos/TPL/cub/block/block_reduce.cuh
 create mode 100755 lib/kokkos/TPL/cub/block/block_scan.cuh
 create mode 100755 lib/kokkos/TPL/cub/block/block_store.cuh
 create mode 100755 lib/kokkos/TPL/cub/block/specializations/block_histogram_atomic.cuh
 create mode 100755 lib/kokkos/TPL/cub/block/specializations/block_histogram_sort.cuh
 create mode 100755 lib/kokkos/TPL/cub/block/specializations/block_reduce_raking.cuh
 create mode 100755 lib/kokkos/TPL/cub/block/specializations/block_reduce_warp_reductions.cuh
 create mode 100755 lib/kokkos/TPL/cub/block/specializations/block_scan_raking.cuh
 create mode 100755 lib/kokkos/TPL/cub/block/specializations/block_scan_warp_scans.cuh
 create mode 100755 lib/kokkos/TPL/cub/cub.cuh
 create mode 100755 lib/kokkos/TPL/cub/device/block/block_histo_tiles.cuh
 create mode 100755 lib/kokkos/TPL/cub/device/block/block_partition_tiles.cuh
 create mode 100755 lib/kokkos/TPL/cub/device/block/block_radix_sort_downsweep_tiles.cuh
 create mode 100755 lib/kokkos/TPL/cub/device/block/block_radix_sort_upsweep_tiles.cuh
 create mode 100755 lib/kokkos/TPL/cub/device/block/block_reduce_by_key_tiles.cuh
 create mode 100755 lib/kokkos/TPL/cub/device/block/block_reduce_tiles.cuh
 create mode 100755 lib/kokkos/TPL/cub/device/block/block_scan_tiles.cuh
 create mode 100755 lib/kokkos/TPL/cub/device/block/scan_tiles_types.cuh
 create mode 100755 lib/kokkos/TPL/cub/device/block/specializations/block_histo_tiles_gatomic.cuh
 create mode 100755 lib/kokkos/TPL/cub/device/block/specializations/block_histo_tiles_satomic.cuh
 create mode 100755 lib/kokkos/TPL/cub/device/block/specializations/block_histo_tiles_sort.cuh
 create mode 100755 lib/kokkos/TPL/cub/device/device_histogram.cuh
 create mode 100755 lib/kokkos/TPL/cub/device/device_radix_sort.cuh
 create mode 100755 lib/kokkos/TPL/cub/device/device_reduce.cuh
 create mode 100755 lib/kokkos/TPL/cub/device/device_reduce_by_key.cuh
 create mode 100755 lib/kokkos/TPL/cub/device/device_reorder.cuh
 create mode 100755 lib/kokkos/TPL/cub/device/device_scan.cuh
 create mode 100755 lib/kokkos/TPL/cub/grid/grid_barrier.cuh
 create mode 100755 lib/kokkos/TPL/cub/grid/grid_even_share.cuh
 create mode 100755 lib/kokkos/TPL/cub/grid/grid_mapping.cuh
 create mode 100755 lib/kokkos/TPL/cub/grid/grid_queue.cuh
 create mode 100755 lib/kokkos/TPL/cub/host/spinlock.cuh
 create mode 100755 lib/kokkos/TPL/cub/thread/thread_load.cuh
 create mode 100755 lib/kokkos/TPL/cub/thread/thread_operators.cuh
 create mode 100755 lib/kokkos/TPL/cub/thread/thread_reduce.cuh
 create mode 100755 lib/kokkos/TPL/cub/thread/thread_scan.cuh
 create mode 100755 lib/kokkos/TPL/cub/thread/thread_store.cuh
 create mode 100755 lib/kokkos/TPL/cub/util_allocator.cuh
 create mode 100755 lib/kokkos/TPL/cub/util_arch.cuh
 create mode 100755 lib/kokkos/TPL/cub/util_debug.cuh
 create mode 100755 lib/kokkos/TPL/cub/util_device.cuh
 create mode 100755 lib/kokkos/TPL/cub/util_iterator.cuh
 create mode 100755 lib/kokkos/TPL/cub/util_macro.cuh
 create mode 100755 lib/kokkos/TPL/cub/util_namespace.cuh
 create mode 100755 lib/kokkos/TPL/cub/util_ptx.cuh
 create mode 100755 lib/kokkos/TPL/cub/util_type.cuh
 create mode 100755 lib/kokkos/TPL/cub/util_vector.cuh
 create mode 100755 lib/kokkos/TPL/cub/warp/specializations/warp_reduce_shfl.cuh
 create mode 100755 lib/kokkos/TPL/cub/warp/specializations/warp_reduce_smem.cuh
 create mode 100755 lib/kokkos/TPL/cub/warp/specializations/warp_scan_shfl.cuh
 create mode 100755 lib/kokkos/TPL/cub/warp/specializations/warp_scan_smem.cuh
 create mode 100755 lib/kokkos/TPL/cub/warp/warp_reduce.cuh
 create mode 100755 lib/kokkos/TPL/cub/warp/warp_scan.cuh
 create mode 100755 lib/kokkos/algorithms/src/Kokkos_Random.hpp
 create mode 100755 lib/kokkos/algorithms/src/Kokkos_Sort.hpp
 create mode 100755 lib/kokkos/containers/src/Kokkos_Bitset.hpp
 create mode 100755 lib/kokkos/containers/src/Kokkos_DualView.hpp
 create mode 100755 lib/kokkos/containers/src/Kokkos_Functional.hpp
 create mode 100755 lib/kokkos/containers/src/Kokkos_SegmentedView.hpp
 create mode 100755 lib/kokkos/containers/src/Kokkos_StaticCrsGraph.hpp
 create mode 100755 lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp
 create mode 100755 lib/kokkos/containers/src/Kokkos_Vector.hpp
 create mode 100755 lib/kokkos/containers/src/impl/Kokkos_Bitset_impl.hpp
 create mode 100755 lib/kokkos/containers/src/impl/Kokkos_Functional_impl.hpp
 create mode 100755 lib/kokkos/containers/src/impl/Kokkos_StaticCrsGraph_factory.hpp
 create mode 100755 lib/kokkos/containers/src/impl/Kokkos_UnorderedMap_impl.cpp
 create mode 100755 lib/kokkos/containers/src/impl/Kokkos_UnorderedMap_impl.hpp
 create mode 100755 lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp
 create mode 100755 lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp
 create mode 100755 lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp
 create mode 100755 lib/kokkos/core/src/Cuda/Kokkos_Cuda_Internal.hpp
 create mode 100755 lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp
 create mode 100755 lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp
 create mode 100755 lib/kokkos/core/src/Cuda/Kokkos_Cuda_Vectorization.hpp
 create mode 100755 lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp
 create mode 100755 lib/kokkos/core/src/Cuda/Kokkos_Cuda_abort.hpp
 create mode 100755 lib/kokkos/core/src/Kokkos_Atomic.hpp
 create mode 100755 lib/kokkos/core/src/Kokkos_Core.hpp
 create mode 100755 lib/kokkos/core/src/Kokkos_Core_fwd.hpp
 create mode 100755 lib/kokkos/core/src/Kokkos_CrsArray.hpp
 create mode 100755 lib/kokkos/core/src/Kokkos_Cuda.hpp
 create mode 100755 lib/kokkos/core/src/Kokkos_CudaSpace.hpp
 create mode 100755 lib/kokkos/core/src/Kokkos_CudaTypes.hpp
 create mode 100755 lib/kokkos/core/src/Kokkos_ExecPolicy.hpp
 create mode 100755 lib/kokkos/core/src/Kokkos_HostSpace.hpp
 create mode 100755 lib/kokkos/core/src/Kokkos_Layout.hpp
 create mode 100755 lib/kokkos/core/src/Kokkos_Macros.hpp
 create mode 100755 lib/kokkos/core/src/Kokkos_MemoryTraits.hpp
 create mode 100755 lib/kokkos/core/src/Kokkos_OpenMP.hpp
 create mode 100755 lib/kokkos/core/src/Kokkos_Pair.hpp
 create mode 100755 lib/kokkos/core/src/Kokkos_Parallel.hpp
 create mode 100755 lib/kokkos/core/src/Kokkos_Qthread.hpp
 create mode 100755 lib/kokkos/core/src/Kokkos_ScratchSpace.hpp
 create mode 100755 lib/kokkos/core/src/Kokkos_Serial.hpp
 create mode 100755 lib/kokkos/core/src/Kokkos_TaskPolicy.hpp
 create mode 100755 lib/kokkos/core/src/Kokkos_Threads.hpp
 create mode 100755 lib/kokkos/core/src/Kokkos_Vectorization.hpp
 create mode 100755 lib/kokkos/core/src/Kokkos_View.hpp
 create mode 100755 lib/kokkos/core/src/Kokkos_hwloc.hpp
 create mode 100755 lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp
 create mode 100755 lib/kokkos/core/src/OpenMP/Kokkos_OpenMPexec.cpp
 create mode 100755 lib/kokkos/core/src/OpenMP/Kokkos_OpenMPexec.hpp
 create mode 100755 lib/kokkos/core/src/Qthread/Kokkos_QthreadExec.cpp
 create mode 100755 lib/kokkos/core/src/Qthread/Kokkos_QthreadExec.hpp
 create mode 100755 lib/kokkos/core/src/Qthread/Kokkos_Qthread_Parallel.hpp
 create mode 100755 lib/kokkos/core/src/Qthread/Kokkos_Qthread_TaskPolicy.cpp
 create mode 100755 lib/kokkos/core/src/Qthread/Kokkos_Qthread_TaskPolicy.hpp
 create mode 100755 lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp
 create mode 100755 lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp
 create mode 100755 lib/kokkos/core/src/Threads/Kokkos_ThreadsExec_base.cpp
 create mode 100755 lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp
 create mode 100755 lib/kokkos/core/src/build.cuda.mac
 create mode 100755 lib/kokkos/core/src/build_common.sh
 create mode 100755 lib/kokkos/core/src/impl/Kokkos_AnalyzeShape.hpp
 create mode 100755 lib/kokkos/core/src/impl/Kokkos_Atomic_Assembly_X86.hpp
 create mode 100755 lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp
 create mode 100755 lib/kokkos/core/src/impl/Kokkos_Atomic_Exchange.hpp
 create mode 100755 lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp
 create mode 100755 lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_And.hpp
 create mode 100755 lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Or.hpp
 create mode 100755 lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp
 create mode 100755 lib/kokkos/core/src/impl/Kokkos_Atomic_View.hpp
 create mode 100755 lib/kokkos/core/src/impl/Kokkos_Core.cpp
 create mode 100755 lib/kokkos/core/src/impl/Kokkos_CrsArray_factory.hpp
 create mode 100755 lib/kokkos/core/src/impl/Kokkos_Error.cpp
 create mode 100755 lib/kokkos/core/src/impl/Kokkos_Error.hpp
 create mode 100755 lib/kokkos/core/src/impl/Kokkos_FunctorAdapter.hpp
 create mode 100755 lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp
 create mode 100755 lib/kokkos/core/src/impl/Kokkos_MemoryTracking.hpp
 create mode 100755 lib/kokkos/core/src/impl/Kokkos_Memory_Fence.hpp
 create mode 100755 lib/kokkos/core/src/impl/Kokkos_PhysicalLayout.hpp
 create mode 100755 lib/kokkos/core/src/impl/Kokkos_Serial.cpp
 create mode 100755 lib/kokkos/core/src/impl/Kokkos_Serial_TaskPolicy.cpp
 create mode 100755 lib/kokkos/core/src/impl/Kokkos_Serial_TaskPolicy.hpp
 create mode 100755 lib/kokkos/core/src/impl/Kokkos_Shape.cpp
 create mode 100755 lib/kokkos/core/src/impl/Kokkos_Shape.hpp
 create mode 100755 lib/kokkos/core/src/impl/Kokkos_StaticAssert.hpp
 create mode 100755 lib/kokkos/core/src/impl/Kokkos_Tags.hpp
 create mode 100755 lib/kokkos/core/src/impl/Kokkos_Timer.hpp
 create mode 100755 lib/kokkos/core/src/impl/Kokkos_Traits.hpp
 create mode 100755 lib/kokkos/core/src/impl/Kokkos_ViewDefault.hpp
 create mode 100755 lib/kokkos/core/src/impl/Kokkos_ViewOffset.hpp
 create mode 100755 lib/kokkos/core/src/impl/Kokkos_ViewSupport.hpp
 create mode 100755 lib/kokkos/core/src/impl/Kokkos_ViewTileLeft.hpp
 create mode 100755 lib/kokkos/core/src/impl/Kokkos_Volatile_Load.hpp
 create mode 100755 lib/kokkos/core/src/impl/Kokkos_hwloc.cpp
 create mode 100755 lib/kokkos/core/src/impl/Kokkos_spinwait.cpp
 create mode 100755 lib/kokkos/core/src/impl/Kokkos_spinwait.hpp

diff --git a/lib/kokkos/Makefile.lammps b/lib/kokkos/Makefile.lammps
new file mode 100755
index 0000000000..dd2af5ccfc
--- /dev/null
+++ b/lib/kokkos/Makefile.lammps
@@ -0,0 +1,170 @@
+# This Makefile is intended to be include in an application Makefile.
+# It will append the OBJ variable with objects which need to be build for Kokkos. 
+# It also will produce a KOKKOS_INC and a KOKKOS_LINK variable which must be 
+# appended to the compile and link flags of the application Makefile.
+# Note that you cannot compile and link at the same time!
+# If you want to include dependencies (i.e. trigger a rebuild of the application
+# object files when Kokkos files change, you can include KOKKOS_HEADERS in your
+# dependency list.
+# The Makefile uses a number of variables which can be set on the commandline, or
+# in the application Makefile prior to including this Makefile. These options set
+# certain build options and are explained in the following.
+
+# Directory path to the Kokkos source directory (this could be the kokkos directory
+# in the Trilinos git repository
+KOKKOS_PATH ?= ../../lib/kokkos
+# Directory paths to libraries potentially used by Kokkos (if the respective options
+# are chosen)
+CUDA_PATH ?= /usr/local/cuda
+HWLOC_PATH ?= /usr/local/hwloc/default
+
+# Device options: enable Pthreads, OpenMP and/or CUDA device (if none is enabled 
+# the Serial device will be used)
+PTHREADS ?= yes
+OMP ?= yes
+CUDA ?= no
+
+# Build for Debug mode: add debug flags and enable boundschecks within Kokkos
+DEBUG ?= no
+
+# Code generation options: use AVX instruction set; build for Xeon Phi (MIC); use
+# reduced precision math (sets compiler flags such --fast_math) 
+AVX ?= no
+MIC ?= no
+RED_PREC ?=no
+
+# Optional Libraries: use hwloc for thread affinity; use librt for timers 
+HWLOC ?= no
+LIBRT ?= no
+
+# CUDA specific options: use UVM (requires CUDA 6+); use LDG loads instead of 
+# texture fetches; compile for relocatable device code (function pointers) 
+CUDA_UVM ?= no
+CUDA_LDG ?= no
+CUDA_RELOC ?= no 
+
+# Settings for replacing generic linear algebra kernels of Kokkos with vendor
+# libraries.
+CUSPARSE ?= no
+CUBLAS ?= no
+
+#Typically nothing should be changed after this point
+
+KOKKOS_INC = -I$(KOKKOS_PATH)/core/src -I$(KOKKOS_PATH)/containers/src -I$(KOKKOS_PATH)/algorithms/src -I$(KOKKOS_PATH)/linalg/src -I../ -DKOKKOS_DONT_INCLUDE_CORE_CONFIG_H 
+
+KOKKOS_HEADERS = $(wildcard $(KOKKOS_PATH)/core/src/*.hpp)
+KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/core/src/impl/*.hpp)
+KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/containers/src/*.hpp)
+KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/containers/src/impl/*.hpp)
+KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/linalg/src/*.hpp)
+
+SRC_KOKKOS = $(wildcard $(KOKKOS_PATH)/core/src/impl/*.cpp)
+SRC_KOKKOS += $(wildcard $(KOKKOS_PATH)/containers/src/impl/*.cpp)
+KOKKOS_LIB = libkokkoscore.a
+
+ifeq ($(CUDA), yes)
+KOKKOS_INC += -x cu -DKOKKOS_HAVE_CUDA  
+SRC_KOKKOS += $(wildcard $(KOKKOS_PATH)/core/src/Cuda/*.cpp)
+SRC_KOKKOS += $(wildcard $(KOKKOS_PATH)/core/src/Cuda/*.cu)
+KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/core/src/Cuda/*.hpp)
+KOKKOS_LINK += -L$(CUDA_PATH)/lib64 -lcudart -lcuda 
+ifeq ($(CUDA_UVM), yes)
+KOKKOS_INC += -DKOKKOS_USE_CUDA_UVM
+endif
+endif
+
+ifeq ($(CUSPARSE), yes)
+KOKKOS_INC += -DKOKKOS_USE_CUSPARSE
+KOKKOS_LIB += -lcusparse
+endif
+
+ifeq ($(CUBLAS), yes)
+KOKKOS_INC += -DKOKKOS_USE_CUBLAS
+KOKKOS_LIB += -lcublas
+endif
+
+ifeq ($(MIC), yes)
+KOKKOS_INC += -mmic
+KOKKOS_LINK += -mmic
+AVX = no
+endif
+
+ifeq ($(AVX), yes)
+ifeq ($(CUDA), yes) 
+KOKKOS_INC += -Xcompiler -mavx
+else
+KOKKOS_INC += -mavx
+endif
+KOKKOS_LINK += -mavx
+endif
+
+ifeq ($(PTHREADS),yes)
+KOKKOS_INC += -DKOKKOS_HAVE_PTHREAD
+KOKKOS_LIB += -lpthread
+SRC_KOKKOS += $(wildcard $(KOKKOS_PATH)/core/src/Threads/*.cpp)
+KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/core/src/Threads/*.hpp)
+endif
+
+ifeq ($(OMP),yes)
+KOKKOS_INC += -DKOKKOS_HAVE_OPENMP 
+SRC_KOKKOS += $(wildcard $(KOKKOS_PATH)/core/src/OpenMP/*.cpp)
+KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/core/src/OpenMP/*.hpp)
+ifeq ($(CUDA), yes) 
+KOKKOS_INC += -Xcompiler -fopenmp
+else
+KOKKOS_INC += -fopenmp
+endif
+KOKKOS_LINK += -fopenmp
+endif
+
+ifeq ($(HWLOC),yes)
+KOKKOS_INC += -DKOKKOS_HAVE_HWLOC -I$(HWLOC_PATH)/include
+KOKKOS_LINK += -L$(HWLOC_PATH)/lib -lhwloc
+endif
+
+ifeq ($(RED_PREC), yes)
+KOKKOS_INC += --use_fast_math
+endif
+
+ifeq ($(DEBUG), yes)
+ifeq ($(CUDA), yes)
+KOKKOS_INC += -G
+endif
+KOKKOS_INC += -g -DKOKKOS_EXPRESSION_CHECK -DENABLE_TRACEBACK
+KOKKOS_LINK += -g -ldl
+endif
+
+ifeq ($(LIBRT),yes)
+KOKKOS_INC += -DKOKKOS_USE_LIBRT -DPREC_TIMER
+KOKKOS_LIB += -lrt
+endif
+
+ifeq ($(CUDA_LDG), yes)
+KOKKOS_INC += -DKOKKOS_USE_LDG_INTRINSIC
+endif
+
+ifeq ($(CUDA), yes)
+ifeq ($(CUDA_RELOC), yes)
+KOKKOS_INC += -DKOKKOS_CUDA_USE_RELOCATABLE_DEVICE_CODE --relocatable-device-code=true
+KOKKOS_LINK += --relocatable-device-code=true
+endif
+endif
+
+# Must build with C++11
+KOKKOS_INC += --std=c++11 -DKOKKOS_HAVE_CXX11
+
+OBJ_KOKKOS_TMP = $(SRC_KOKKOS:.cpp=.o)
+OBJ_KOKKOS = $(OBJ_KOKKOS_TMP:.cu=.o)
+OBJ_KOKKOS_LINK = $(notdir $(OBJ_KOKKOS))
+
+override OBJ += kokkos_depend.o
+
+libkokkoscore.a: $(OBJ_KOKKOS)
+	ar cr libkokkoscore.a $(OBJ_KOKKOS_LINK)	
+
+kokkos_depend.o: libkokkoscore.a
+	touch kokkos_depend.cpp
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c kokkos_depend.cpp
+ 	
+
+KOKKOS_LINK += -L./ $(KOKKOS_LIB)
diff --git a/lib/kokkos/README b/lib/kokkos/README
new file mode 100755
index 0000000000..59f5685bab
--- /dev/null
+++ b/lib/kokkos/README
@@ -0,0 +1,44 @@
+Kokkos library
+
+Carter Edwards, Christian Trott, Daniel Sunderland
+Sandia National Labs
+
+29 May 2014
+http://trilinos.sandia.gov/packages/kokkos/
+
+-------------------------
+
+This directory has source files from the Kokkos library that LAMMPS
+uses when building with its KOKKOS package.  The package contains
+versions of pair, fix, and atom styles written with Kokkos data
+structures and calls to the Kokkos library that should run efficiently
+on various kinds of accelerated nodes, including GPU and many-core
+chips.
+
+Kokkos is a C++ library that provides two key abstractions for an
+application like LAMMPS.  First, it allows a single implementation of
+an application kernel (e.g. a pair style) to run efficiently on
+different kinds of hardware (GPU, Intel Phi, many-core chip).
+
+Second, it provides data abstractions to adjust (at compile time) the
+memory layout of basic data structures like 2d and 3d arrays and allow
+the transparent utilization of special hardware load and store units.
+Such data structures are used in LAMMPS to store atom coordinates or
+forces or neighbor lists.  The layout is chosen to optimize
+performance on different platforms.  Again this operation is hidden
+from the developer, and does not affect how the single implementation
+of the kernel is coded.
+
+To build LAMMPS with Kokkos, you should not need to make any changes
+to files in this directory.  You can overrided defaults that are set
+in Makefile.lammps when building LAMMPS, by defining variables as part
+of the make command.  Details of the build process with Kokkos are
+explained in Section 2.3 of doc/Section_start.html. and in Section 5.9
+of doc/Section_accelerate.html.
+
+The one exception is that when using Kokkos with NVIDIA GPUs, the
+CUDA_PATH setting in Makefile.lammps needs to point to the
+installation of the Cuda software on your machine.  The normal default
+location is /usr/local/cuda.  If this is not correct, you need to edit
+Makefile.lammps.
+
diff --git a/lib/kokkos/TPL/KokkosTPL_dummy.cpp b/lib/kokkos/TPL/KokkosTPL_dummy.cpp
new file mode 100755
index 0000000000..e69de29bb2
diff --git a/lib/kokkos/TPL/cmake/Dependencies.cmake b/lib/kokkos/TPL/cmake/Dependencies.cmake
new file mode 100755
index 0000000000..7ea652bf32
--- /dev/null
+++ b/lib/kokkos/TPL/cmake/Dependencies.cmake
@@ -0,0 +1,9 @@
+SET(LIB_REQUIRED_DEP_PACKAGES)
+SET(LIB_OPTIONAL_DEP_PACKAGES)
+SET(TEST_REQUIRED_DEP_PACKAGES)
+SET(TEST_OPTIONAL_DEP_PACKAGES)
+SET(LIB_REQUIRED_DEP_TPLS)
+# Only dependency:
+SET(LIB_OPTIONAL_DEP_TPLS CUDA)
+SET(TEST_REQUIRED_DEP_TPLS )
+SET(TEST_OPTIONAL_DEP_TPLS )
diff --git a/lib/kokkos/TPL/cub/block/block_discontinuity.cuh b/lib/kokkos/TPL/cub/block/block_discontinuity.cuh
new file mode 100755
index 0000000000..76af003e58
--- /dev/null
+++ b/lib/kokkos/TPL/cub/block/block_discontinuity.cuh
@@ -0,0 +1,587 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * The cub::BlockDiscontinuity class provides [<em>collective</em>](index.html#sec0) methods for flagging discontinuities within an ordered set of items partitioned across a CUDA thread block.
+ */
+
+#pragma once
+
+#include "../util_type.cuh"
+#include "../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+/**
+ * \brief The BlockDiscontinuity class provides [<em>collective</em>](index.html#sec0) methods for flagging discontinuities within an ordered set of items partitioned across a CUDA thread block. ![](discont_logo.png)
+ * \ingroup BlockModule
+ *
+ * \par Overview
+ * A set of "head flags" (or "tail flags") is often used to indicate corresponding items
+ * that differ from their predecessors (or successors).  For example, head flags are convenient
+ * for demarcating disjoint data segments as part of a segmented scan or reduction.
+ *
+ * \tparam T                    The data type to be flagged.
+ * \tparam BLOCK_THREADS        The thread block size in threads.
+ *
+ * \par A Simple Example
+ * \blockcollective{BlockDiscontinuity}
+ * \par
+ * The code snippet below illustrates the head flagging of 512 integer items that
+ * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
+ * where each thread owns 4 consecutive items.
+ * \par
+ * \code
+ * #include <cub/cub.cuh>
+ *
+ * __global__ void ExampleKernel(...)
+ * {
+ *     // Specialize BlockDiscontinuity for 128 threads on type int
+ *     typedef cub::BlockDiscontinuity<int, 128> BlockDiscontinuity;
+ *
+ *     // Allocate shared memory for BlockDiscontinuity
+ *     __shared__ typename BlockDiscontinuity::TempStorage temp_storage;
+ *
+ *     // Obtain a segment of consecutive items that are blocked across threads
+ *     int thread_data[4];
+ *     ...
+ *
+ *     // Collectively compute head flags for discontinuities in the segment
+ *     int head_flags[4];
+ *     BlockDiscontinuity(temp_storage).FlagHeads(head_flags, thread_data, cub::Inequality());
+ *
+ * \endcode
+ * \par
+ * Suppose the set of input \p thread_data across the block of threads is
+ * <tt>{ [0,0,1,1], [1,1,1,1], [2,3,3,3], [3,4,4,4], ... }</tt>.
+ * The corresponding output \p head_flags in those threads will be
+ * <tt>{ [1,0,1,0], [0,0,0,0], [1,1,0,0], [0,1,0,0], ... }</tt>.
+ *
+ * \par Performance Considerations
+ * - Zero bank conflicts for most types.
+ *
+ */
+template <
+    typename    T,
+    int         BLOCK_THREADS>
+class BlockDiscontinuity
+{
+private:
+
+    /******************************************************************************
+     * Type definitions
+     ******************************************************************************/
+
+    /// Shared memory storage layout type (last element from each thread's input)
+    typedef T _TempStorage[BLOCK_THREADS];
+
+
+    /******************************************************************************
+     * Utility methods
+     ******************************************************************************/
+
+    /// Internal storage allocator
+    __device__ __forceinline__ _TempStorage& PrivateStorage()
+    {
+        __shared__ _TempStorage private_storage;
+        return private_storage;
+    }
+
+
+    /// Specialization for when FlagOp has third index param
+    template <typename FlagOp, bool HAS_PARAM = BinaryOpHasIdxParam<T, FlagOp>::HAS_PARAM>
+    struct ApplyOp
+    {
+        // Apply flag operator
+        static __device__ __forceinline__ bool Flag(FlagOp flag_op, const T &a, const T &b, int idx)
+        {
+            return flag_op(a, b, idx);
+        }
+    };
+
+    /// Specialization for when FlagOp does not have a third index param
+    template <typename FlagOp>
+    struct ApplyOp<FlagOp, false>
+    {
+        // Apply flag operator
+        static __device__ __forceinline__ bool Flag(FlagOp flag_op, const T &a, const T &b, int idx)
+        {
+            return flag_op(a, b);
+        }
+    };
+
+
+    /******************************************************************************
+     * Thread fields
+     ******************************************************************************/
+
+    /// Shared storage reference
+    _TempStorage &temp_storage;
+
+    /// Linear thread-id
+    int linear_tid;
+
+
+public:
+
+    /// \smemstorage{BlockDiscontinuity}
+    struct TempStorage : Uninitialized<_TempStorage> {};
+
+
+    /******************************************************************//**
+     * \name Collective constructors
+     *********************************************************************/
+    //@{
+
+    /**
+     * \brief Collective constructor for 1D thread blocks using a private static allocation of shared memory as temporary storage.  Threads are identified using <tt>threadIdx.x</tt>.
+     */
+    __device__ __forceinline__ BlockDiscontinuity()
+    :
+        temp_storage(PrivateStorage()),
+        linear_tid(threadIdx.x)
+    {}
+
+
+    /**
+     * \brief Collective constructor for 1D thread blocks using the specified memory allocation as temporary storage.  Threads are identified using <tt>threadIdx.x</tt>.
+     */
+    __device__ __forceinline__ BlockDiscontinuity(
+        TempStorage &temp_storage)  ///< [in] Reference to memory allocation having layout type TempStorage
+    :
+        temp_storage(temp_storage.Alias()),
+        linear_tid(threadIdx.x)
+    {}
+
+
+    /**
+     * \brief Collective constructor using a private static allocation of shared memory as temporary storage.  Each thread is identified using the supplied linear thread identifier
+     */
+    __device__ __forceinline__ BlockDiscontinuity(
+        int linear_tid)             ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
+    :
+        temp_storage(PrivateStorage()),
+        linear_tid(linear_tid)
+    {}
+
+
+    /**
+     * \brief Collective constructor using the specified memory allocation as temporary storage.  Each thread is identified using the supplied linear thread identifier.
+     */
+    __device__ __forceinline__ BlockDiscontinuity(
+        TempStorage &temp_storage,  ///< [in] Reference to memory allocation having layout type TempStorage
+        int linear_tid)             ///< [in] <b>[optional]</b> A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
+    :
+        temp_storage(temp_storage.Alias()),
+        linear_tid(linear_tid)
+    {}
+
+
+
+    //@}  end member group
+    /******************************************************************//**
+     * \name Head flag operations
+     *********************************************************************/
+    //@{
+
+
+    /**
+     * \brief Sets head flags indicating discontinuities between items partitioned across the thread block, for which the first item has no reference and is always flagged.
+     *
+     * The flag <tt>head_flags<sub><em>i</em></sub></tt> is set for item
+     * <tt>input<sub><em>i</em></sub></tt> when
+     * <tt>flag_op(</tt><em>previous-item</em><tt>, input<sub><em>i</em></sub>)</tt>
+     * returns \p true (where <em>previous-item</em> is either the preceding item
+     * in the same thread or the last item in the previous thread).
+     * Furthermore, <tt>head_flags<sub><em>i</em></sub></tt> is always set for
+     * <tt>input><sub>0</sub></tt> in <em>thread</em><sub>0</sub>.
+     *
+     * \blocked
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates the head-flagging of 512 integer items that
+     * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
+     * where each thread owns 4 consecutive items.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize BlockDiscontinuity for 128 threads on type int
+     *     typedef cub::BlockDiscontinuity<int, 128> BlockDiscontinuity;
+     *
+     *     // Allocate shared memory for BlockDiscontinuity
+     *     __shared__ typename BlockDiscontinuity::TempStorage temp_storage;
+     *
+     *     // Obtain a segment of consecutive items that are blocked across threads
+     *     int thread_data[4];
+     *     ...
+     *
+     *     // Collectively compute head flags for discontinuities in the segment
+     *     int head_flags[4];
+     *     BlockDiscontinuity(temp_storage).FlagHeads(head_flags, thread_data, cub::Inequality());
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_data across the block of threads is
+     * <tt>{ [0,0,1,1], [1,1,1,1], [2,3,3,3], [3,4,4,4], ... }</tt>.
+     * The corresponding output \p head_flags in those threads will be
+     * <tt>{ [1,0,1,0], [0,0,0,0], [1,1,0,0], [0,1,0,0], ... }</tt>.
+     *
+     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
+     * \tparam FlagT                <b>[inferred]</b> The flag type (must be an integer type)
+     * \tparam FlagOp               <b>[inferred]</b> Binary predicate functor type having member <tt>T operator()(const T &a, const T &b)</tt> or member <tt>T operator()(const T &a, const T &b, unsigned int b_index)</tt>, and returning \p true if a discontinuity exists between \p a and \p b, otherwise \p false.  \p b_index is the rank of b in the aggregate tile of data.
+     */
+    template <
+        int             ITEMS_PER_THREAD,
+        typename        FlagT,
+        typename        FlagOp>
+    __device__ __forceinline__ void FlagHeads(
+        FlagT           (&head_flags)[ITEMS_PER_THREAD],    ///< [out] Calling thread's discontinuity head_flags
+        T               (&input)[ITEMS_PER_THREAD],         ///< [in] Calling thread's input items
+        FlagOp          flag_op)                            ///< [in] Binary boolean flag predicate
+    {
+        // Share last item
+        temp_storage[linear_tid] = input[ITEMS_PER_THREAD - 1];
+
+        __syncthreads();
+
+        // Set flag for first item
+        head_flags[0] = (linear_tid == 0) ?
+            1 :                                 // First thread
+            ApplyOp<FlagOp>::Flag(
+                flag_op,
+                temp_storage[linear_tid - 1],
+                input[0],
+                linear_tid * ITEMS_PER_THREAD);
+
+        // Set head_flags for remaining items
+        #pragma unroll
+        for (int ITEM = 1; ITEM < ITEMS_PER_THREAD; ITEM++)
+        {
+            head_flags[ITEM] = ApplyOp<FlagOp>::Flag(
+                flag_op,
+                input[ITEM - 1],
+                input[ITEM],
+                (linear_tid * ITEMS_PER_THREAD) + ITEM);
+        }
+    }
+
+
+    /**
+     * \brief Sets head flags indicating discontinuities between items partitioned across the thread block.
+     *
+     * The flag <tt>head_flags<sub><em>i</em></sub></tt> is set for item
+     * <tt>input<sub><em>i</em></sub></tt> when
+     * <tt>flag_op(</tt><em>previous-item</em><tt>, input<sub><em>i</em></sub>)</tt>
+     * returns \p true (where <em>previous-item</em> is either the preceding item
+     * in the same thread or the last item in the previous thread).
+     * For <em>thread</em><sub>0</sub>, item <tt>input<sub>0</sub></tt> is compared
+     * against \p tile_predecessor_item.
+     *
+     * \blocked
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates the head-flagging of 512 integer items that
+     * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
+     * where each thread owns 4 consecutive items.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize BlockDiscontinuity for 128 threads on type int
+     *     typedef cub::BlockDiscontinuity<int, 128> BlockDiscontinuity;
+     *
+     *     // Allocate shared memory for BlockDiscontinuity
+     *     __shared__ typename BlockDiscontinuity::TempStorage temp_storage;
+     *
+     *     // Obtain a segment of consecutive items that are blocked across threads
+     *     int thread_data[4];
+     *     ...
+     *
+     *     // Have thread0 obtain the predecessor item for the entire tile
+     *     int tile_predecessor_item;
+     *     if (threadIdx.x == 0) tile_predecessor_item == ...
+     *
+     *     // Collectively compute head flags for discontinuities in the segment
+     *     int head_flags[4];
+     *     BlockDiscontinuity(temp_storage).FlagHeads(
+     *         head_flags, thread_data, cub::Inequality(), tile_predecessor_item);
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_data across the block of threads is
+     * <tt>{ [0,0,1,1], [1,1,1,1], [2,3,3,3], [3,4,4,4], ... }</tt>,
+     * and that \p tile_predecessor_item is \p 0.  The corresponding output \p head_flags in those threads will be
+     * <tt>{ [0,0,1,0], [0,0,0,0], [1,1,0,0], [0,1,0,0], ... }</tt>.
+     *
+     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
+     * \tparam FlagT                <b>[inferred]</b> The flag type (must be an integer type)
+     * \tparam FlagOp               <b>[inferred]</b> Binary predicate functor type having member <tt>T operator()(const T &a, const T &b)</tt> or member <tt>T operator()(const T &a, const T &b, unsigned int b_index)</tt>, and returning \p true if a discontinuity exists between \p a and \p b, otherwise \p false.  \p b_index is the rank of b in the aggregate tile of data.
+     */
+    template <
+        int             ITEMS_PER_THREAD,
+        typename        FlagT,
+        typename        FlagOp>
+    __device__ __forceinline__ void FlagHeads(
+        FlagT           (&head_flags)[ITEMS_PER_THREAD],    ///< [out] Calling thread's discontinuity head_flags
+        T               (&input)[ITEMS_PER_THREAD],         ///< [in] Calling thread's input items
+        FlagOp          flag_op,                            ///< [in] Binary boolean flag predicate
+        T               tile_predecessor_item)                   ///< [in] <b>[<em>thread</em><sub>0</sub> only]</b> Item with which to compare the first tile item (<tt>input<sub>0</sub></tt> from <em>thread</em><sub>0</sub>).
+    {
+        // Share last item
+        temp_storage[linear_tid] = input[ITEMS_PER_THREAD - 1];
+
+        __syncthreads();
+
+        // Set flag for first item
+        int predecessor = (linear_tid == 0) ?
+            tile_predecessor_item :              // First thread
+            temp_storage[linear_tid - 1];
+
+        head_flags[0] = ApplyOp<FlagOp>::Flag(
+            flag_op,
+            predecessor,
+            input[0],
+            linear_tid * ITEMS_PER_THREAD);
+
+        // Set flag for remaining items
+        #pragma unroll
+        for (int ITEM = 1; ITEM < ITEMS_PER_THREAD; ITEM++)
+        {
+            head_flags[ITEM] = ApplyOp<FlagOp>::Flag(
+                flag_op,
+                input[ITEM - 1],
+                input[ITEM],
+                (linear_tid * ITEMS_PER_THREAD) + ITEM);
+        }
+    }
+
+
+    //@}  end member group
+    /******************************************************************//**
+     * \name Tail flag operations
+     *********************************************************************/
+    //@{
+
+
+    /**
+     * \brief Sets tail flags indicating discontinuities between items partitioned across the thread block, for which the last item has no reference and is always flagged.
+     *
+     * The flag <tt>tail_flags<sub><em>i</em></sub></tt> is set for item
+     * <tt>input<sub><em>i</em></sub></tt> when
+     * <tt>flag_op(input<sub><em>i</em></sub>, </tt><em>next-item</em><tt>)</tt>
+     * returns \p true (where <em>next-item</em> is either the next item
+     * in the same thread or the first item in the next thread).
+     * Furthermore, <tt>tail_flags<sub>ITEMS_PER_THREAD-1</sub></tt> is always
+     * set for <em>thread</em><sub><tt>BLOCK_THREADS</tt>-1</sub>.
+     *
+     * \blocked
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates the tail-flagging of 512 integer items that
+     * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
+     * where each thread owns 4 consecutive items.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize BlockDiscontinuity for 128 threads on type int
+     *     typedef cub::BlockDiscontinuity<int, 128> BlockDiscontinuity;
+     *
+     *     // Allocate shared memory for BlockDiscontinuity
+     *     __shared__ typename BlockDiscontinuity::TempStorage temp_storage;
+     *
+     *     // Obtain a segment of consecutive items that are blocked across threads
+     *     int thread_data[4];
+     *     ...
+     *
+     *     // Collectively compute tail flags for discontinuities in the segment
+     *     int tail_flags[4];
+     *     BlockDiscontinuity(temp_storage).FlagTails(tail_flags, thread_data, cub::Inequality());
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_data across the block of threads is
+     * <tt>{ [0,0,1,1], [1,1,1,1], [2,3,3,3], ..., [124,125,125,125] }</tt>.
+     * The corresponding output \p tail_flags in those threads will be
+     * <tt>{ [0,1,0,0], [0,0,0,1], [1,0,0,...], ..., [1,0,0,1] }</tt>.
+     *
+     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
+     * \tparam FlagT                <b>[inferred]</b> The flag type (must be an integer type)
+     * \tparam FlagOp               <b>[inferred]</b> Binary predicate functor type having member <tt>T operator()(const T &a, const T &b)</tt> or member <tt>T operator()(const T &a, const T &b, unsigned int b_index)</tt>, and returning \p true if a discontinuity exists between \p a and \p b, otherwise \p false.  \p b_index is the rank of b in the aggregate tile of data.
+     */
+    template <
+        int             ITEMS_PER_THREAD,
+        typename        FlagT,
+        typename        FlagOp>
+    __device__ __forceinline__ void FlagTails(
+        FlagT           (&tail_flags)[ITEMS_PER_THREAD],    ///< [out] Calling thread's discontinuity tail_flags
+        T               (&input)[ITEMS_PER_THREAD],         ///< [in] Calling thread's input items
+        FlagOp          flag_op)                            ///< [in] Binary boolean flag predicate
+    {
+        // Share first item
+        temp_storage[linear_tid] = input[0];
+
+        __syncthreads();
+
+        // Set flag for last item
+        tail_flags[ITEMS_PER_THREAD - 1] = (linear_tid == BLOCK_THREADS - 1) ?
+            1 :                             // Last thread
+            ApplyOp<FlagOp>::Flag(
+                flag_op,
+                input[ITEMS_PER_THREAD - 1],
+                temp_storage[linear_tid + 1],
+                (linear_tid * ITEMS_PER_THREAD) + (ITEMS_PER_THREAD - 1));
+
+        // Set flags for remaining items
+        #pragma unroll
+        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD - 1; ITEM++)
+        {
+            tail_flags[ITEM] = ApplyOp<FlagOp>::Flag(
+                flag_op,
+                input[ITEM],
+                input[ITEM + 1],
+                (linear_tid * ITEMS_PER_THREAD) + ITEM);
+        }
+    }
+
+
+    /**
+     * \brief Sets tail flags indicating discontinuities between items partitioned across the thread block.
+     *
+     * The flag <tt>tail_flags<sub><em>i</em></sub></tt> is set for item
+     * <tt>input<sub><em>i</em></sub></tt> when
+     * <tt>flag_op(input<sub><em>i</em></sub>, </tt><em>next-item</em><tt>)</tt>
+     * returns \p true (where <em>next-item</em> is either the next item
+     * in the same thread or the first item in the next thread).
+     * For <em>thread</em><sub><em>BLOCK_THREADS</em>-1</sub>, item
+     * <tt>input</tt><sub><em>ITEMS_PER_THREAD</em>-1</sub> is compared
+     * against \p tile_predecessor_item.
+     *
+     * \blocked
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates the tail-flagging of 512 integer items that
+     * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
+     * where each thread owns 4 consecutive items.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize BlockDiscontinuity for 128 threads on type int
+     *     typedef cub::BlockDiscontinuity<int, 128> BlockDiscontinuity;
+     *
+     *     // Allocate shared memory for BlockDiscontinuity
+     *     __shared__ typename BlockDiscontinuity::TempStorage temp_storage;
+     *
+     *     // Obtain a segment of consecutive items that are blocked across threads
+     *     int thread_data[4];
+     *     ...
+     *
+     *     // Have thread127 obtain the successor item for the entire tile
+     *     int tile_successor_item;
+     *     if (threadIdx.x == 127) tile_successor_item == ...
+     *
+     *     // Collectively compute tail flags for discontinuities in the segment
+     *     int tail_flags[4];
+     *     BlockDiscontinuity(temp_storage).FlagTails(
+     *         tail_flags, thread_data, cub::Inequality(), tile_successor_item);
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_data across the block of threads is
+     * <tt>{ [0,0,1,1], [1,1,1,1], [2,3,3,3], ..., [124,125,125,125] }</tt>
+     * and that \p tile_successor_item is \p 125.  The corresponding output \p tail_flags in those threads will be
+     * <tt>{ [0,1,0,0], [0,0,0,1], [1,0,0,...], ..., [1,0,0,0] }</tt>.
+     *
+     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
+     * \tparam FlagT                <b>[inferred]</b> The flag type (must be an integer type)
+     * \tparam FlagOp               <b>[inferred]</b> Binary predicate functor type having member <tt>T operator()(const T &a, const T &b)</tt> or member <tt>T operator()(const T &a, const T &b, unsigned int b_index)</tt>, and returning \p true if a discontinuity exists between \p a and \p b, otherwise \p false.  \p b_index is the rank of b in the aggregate tile of data.
+     */
+    template <
+        int             ITEMS_PER_THREAD,
+        typename        FlagT,
+        typename        FlagOp>
+    __device__ __forceinline__ void FlagTails(
+        FlagT           (&tail_flags)[ITEMS_PER_THREAD],    ///< [out] Calling thread's discontinuity tail_flags
+        T               (&input)[ITEMS_PER_THREAD],         ///< [in] Calling thread's input items
+        FlagOp          flag_op,                            ///< [in] Binary boolean flag predicate
+        T               tile_successor_item)                   ///< [in] <b>[<em>thread</em><sub><tt>BLOCK_THREADS</tt>-1</sub> only]</b> Item with which to compare the last tile item (<tt>input</tt><sub><em>ITEMS_PER_THREAD</em>-1</sub> from <em>thread</em><sub><em>BLOCK_THREADS</em>-1</sub>).
+    {
+        // Share first item
+        temp_storage[linear_tid] = input[0];
+
+        __syncthreads();
+
+        // Set flag for last item
+        int successor_item = (linear_tid == BLOCK_THREADS - 1) ?
+            tile_successor_item :              // Last thread
+            temp_storage[linear_tid + 1];
+
+        tail_flags[ITEMS_PER_THREAD - 1] = ApplyOp<FlagOp>::Flag(
+            flag_op,
+            input[ITEMS_PER_THREAD - 1],
+            successor_item,
+            (linear_tid * ITEMS_PER_THREAD) + (ITEMS_PER_THREAD - 1));
+
+        // Set flags for remaining items
+        #pragma unroll
+        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD - 1; ITEM++)
+        {
+            tail_flags[ITEM] = ApplyOp<FlagOp>::Flag(
+                flag_op,
+                input[ITEM],
+                input[ITEM + 1],
+                (linear_tid * ITEMS_PER_THREAD) + ITEM);
+        }
+    }
+
+    //@}  end member group
+
+};
+
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/block/block_exchange.cuh b/lib/kokkos/TPL/cub/block/block_exchange.cuh
new file mode 100755
index 0000000000..b7b95343b5
--- /dev/null
+++ b/lib/kokkos/TPL/cub/block/block_exchange.cuh
@@ -0,0 +1,918 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * The cub::BlockExchange class provides [<em>collective</em>](index.html#sec0) methods for rearranging data partitioned across a CUDA thread block.
+ */
+
+#pragma once
+
+#include "../util_arch.cuh"
+#include "../util_macro.cuh"
+#include "../util_type.cuh"
+#include "../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+/**
+ * \brief The BlockExchange class provides [<em>collective</em>](index.html#sec0) methods for rearranging data partitioned across a CUDA thread block. ![](transpose_logo.png)
+ * \ingroup BlockModule
+ *
+ * \par Overview
+ * It is commonplace for blocks of threads to rearrange data items between
+ * threads.  For example, the global memory subsystem prefers access patterns
+ * where data items are "striped" across threads (where consecutive threads access consecutive items),
+ * yet most block-wide operations prefer a "blocked" partitioning of items across threads
+ * (where consecutive items belong to a single thread).
+ *
+ * \par
+ * BlockExchange supports the following types of data exchanges:
+ * - Transposing between [<em>blocked</em>](index.html#sec5sec4) and [<em>striped</em>](index.html#sec5sec4) arrangements
+ * - Transposing between [<em>blocked</em>](index.html#sec5sec4) and [<em>warp-striped</em>](index.html#sec5sec4) arrangements
+ * - Scattering ranked items to a [<em>blocked arrangement</em>](index.html#sec5sec4)
+ * - Scattering ranked items to a [<em>striped arrangement</em>](index.html#sec5sec4)
+ *
+ * \tparam T                    The data type to be exchanged.
+ * \tparam BLOCK_THREADS        The thread block size in threads.
+ * \tparam ITEMS_PER_THREAD     The number of items partitioned onto each thread.
+ * \tparam WARP_TIME_SLICING    <b>[optional]</b> When \p true, only use enough shared memory for a single warp's worth of tile data, time-slicing the block-wide exchange over multiple synchronized rounds.  Yields a smaller memory footprint at the expense of decreased parallelism.  (Default: false)
+ *
+ * \par A Simple Example
+ * \blockcollective{BlockExchange}
+ * \par
+ * The code snippet below illustrates the conversion from a "blocked" to a "striped" arrangement
+ * of 512 integer items partitioned across 128 threads where each thread owns 4 items.
+ * \par
+ * \code
+ * #include <cub/cub.cuh>
+ *
+ * __global__ void ExampleKernel(int *d_data, ...)
+ * {
+ *     // Specialize BlockExchange for 128 threads owning 4 integer items each
+ *     typedef cub::BlockExchange<int, 128, 4> BlockExchange;
+ *
+ *     // Allocate shared memory for BlockExchange
+ *     __shared__ typename BlockExchange::TempStorage temp_storage;
+ *
+ *     // Load a tile of data striped across threads
+ *     int thread_data[4];
+ *     cub::LoadStriped<LOAD_DEFAULT, 128>(threadIdx.x, d_data, thread_data);
+ *
+ *     // Collectively exchange data into a blocked arrangement across threads
+ *     BlockExchange(temp_storage).StripedToBlocked(thread_data);
+ *
+ * \endcode
+ * \par
+ * Suppose the set of striped input \p thread_data across the block of threads is
+ * <tt>{ [0,128,256,384], [1,129,257,385], ..., [127,255,383,511] }</tt>.
+ * The corresponding output \p thread_data in those threads will be
+ * <tt>{ [0,1,2,3], [4,5,6,7], [8,9,10,11], ..., [508,509,510,511] }</tt>.
+ *
+ * \par Performance Considerations
+ * - Proper device-specific padding ensures zero bank conflicts for most types.
+ *
+ */
+template <
+    typename        T,
+    int             BLOCK_THREADS,
+    int             ITEMS_PER_THREAD,
+    bool            WARP_TIME_SLICING = false>
+class BlockExchange
+{
+private:
+
+    /******************************************************************************
+     * Constants
+     ******************************************************************************/
+
+    enum
+    {
+        LOG_WARP_THREADS            = PtxArchProps::LOG_WARP_THREADS,
+        WARP_THREADS                = 1 << LOG_WARP_THREADS,
+        WARPS                       = (BLOCK_THREADS + PtxArchProps::WARP_THREADS - 1) / PtxArchProps::WARP_THREADS,
+
+        LOG_SMEM_BANKS              = PtxArchProps::LOG_SMEM_BANKS,
+        SMEM_BANKS                  = 1 << LOG_SMEM_BANKS,
+
+        TILE_ITEMS                  = BLOCK_THREADS * ITEMS_PER_THREAD,
+
+        TIME_SLICES                 = (WARP_TIME_SLICING) ? WARPS : 1,
+
+        TIME_SLICED_THREADS         = (WARP_TIME_SLICING) ? CUB_MIN(BLOCK_THREADS, WARP_THREADS) : BLOCK_THREADS,
+        TIME_SLICED_ITEMS           = TIME_SLICED_THREADS * ITEMS_PER_THREAD,
+
+        WARP_TIME_SLICED_THREADS    = CUB_MIN(BLOCK_THREADS, WARP_THREADS),
+        WARP_TIME_SLICED_ITEMS      = WARP_TIME_SLICED_THREADS * ITEMS_PER_THREAD,
+
+        // Insert padding if the number of items per thread is a power of two
+        INSERT_PADDING              = ((ITEMS_PER_THREAD & (ITEMS_PER_THREAD - 1)) == 0),
+        PADDING_ITEMS               = (INSERT_PADDING) ? (TIME_SLICED_ITEMS >> LOG_SMEM_BANKS) : 0,
+    };
+
+    /******************************************************************************
+     * Type definitions
+     ******************************************************************************/
+
+    /// Shared memory storage layout type
+    typedef T _TempStorage[TIME_SLICED_ITEMS + PADDING_ITEMS];
+
+public:
+
+    /// \smemstorage{BlockExchange}
+    struct TempStorage : Uninitialized<_TempStorage> {};
+
+private:
+
+
+    /******************************************************************************
+     * Thread fields
+     ******************************************************************************/
+
+    /// Shared storage reference
+    _TempStorage &temp_storage;
+
+    /// Linear thread-id
+    int linear_tid;
+    int warp_lane;
+    int warp_id;
+    int warp_offset;
+
+
+    /******************************************************************************
+     * Utility methods
+     ******************************************************************************/
+
+    /// Internal storage allocator
+    __device__ __forceinline__ _TempStorage& PrivateStorage()
+    {
+        __shared__ _TempStorage private_storage;
+        return private_storage;
+    }
+
+
+    /**
+     * Transposes data items from <em>blocked</em> arrangement to <em>striped</em> arrangement.  Specialized for no timeslicing.
+     */
+    __device__ __forceinline__ void BlockedToStriped(
+        T               items[ITEMS_PER_THREAD],    ///< [in-out] Items to exchange, converting between <em>blocked</em> and <em>striped</em> arrangements.
+        Int2Type<false> time_slicing)
+    {
+        #pragma unroll
+        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+        {
+            int item_offset = (linear_tid * ITEMS_PER_THREAD) + ITEM;
+            if (INSERT_PADDING) item_offset += item_offset >> LOG_SMEM_BANKS;
+            temp_storage[item_offset] = items[ITEM];
+        }
+
+        __syncthreads();
+
+        #pragma unroll
+        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+        {
+            int item_offset = int(ITEM * BLOCK_THREADS) + linear_tid;
+            if (INSERT_PADDING) item_offset += item_offset >> LOG_SMEM_BANKS;
+            items[ITEM] = temp_storage[item_offset];
+        }
+    }
+
+
+    /**
+     * Transposes data items from <em>blocked</em> arrangement to <em>striped</em> arrangement.  Specialized for warp-timeslicing.
+     */
+    __device__ __forceinline__ void BlockedToStriped(
+        T               items[ITEMS_PER_THREAD],    ///< [in-out] Items to exchange, converting between <em>blocked</em> and <em>striped</em> arrangements.
+        Int2Type<true>  time_slicing)
+    {
+        T temp_items[ITEMS_PER_THREAD];
+
+        #pragma unroll
+        for (int SLICE = 0; SLICE < TIME_SLICES; SLICE++)
+        {
+            const int SLICE_OFFSET  = SLICE * TIME_SLICED_ITEMS;
+            const int SLICE_OOB     = SLICE_OFFSET + TIME_SLICED_ITEMS;
+
+            __syncthreads();
+
+            if (warp_id == SLICE)
+            {
+                #pragma unroll
+                for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+                {
+                    int item_offset = (warp_lane * ITEMS_PER_THREAD) + ITEM;
+                    if (INSERT_PADDING) item_offset += item_offset >> LOG_SMEM_BANKS;
+                    temp_storage[item_offset] = items[ITEM];
+                }
+            }
+
+            __syncthreads();
+
+            #pragma unroll
+            for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+            {
+                // Read a strip of items
+                const int STRIP_OFFSET  = ITEM * BLOCK_THREADS;
+                const int STRIP_OOB     = STRIP_OFFSET + BLOCK_THREADS;
+
+                if ((SLICE_OFFSET < STRIP_OOB) && (SLICE_OOB > STRIP_OFFSET))
+                {
+                    int item_offset = STRIP_OFFSET + linear_tid - SLICE_OFFSET;
+                    if ((item_offset >= 0) && (item_offset < TIME_SLICED_ITEMS))
+                    {
+                        if (INSERT_PADDING) item_offset += item_offset >> LOG_SMEM_BANKS;
+                        temp_items[ITEM] = temp_storage[item_offset];
+                    }
+                }
+            }
+        }
+
+        // Copy
+        #pragma unroll
+        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+        {
+            items[ITEM] = temp_items[ITEM];
+        }
+    }
+
+
+    /**
+     * Transposes data items from <em>blocked</em> arrangement to <em>warp-striped</em> arrangement. Specialized for no timeslicing
+     */
+    __device__ __forceinline__ void BlockedToWarpStriped(
+        T               items[ITEMS_PER_THREAD],   ///< [in-out] Items to exchange, converting between <em>blocked</em> and <em>warp-striped</em> arrangements.
+        Int2Type<false> time_slicing)
+    {
+        #pragma unroll
+        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+        {
+            int item_offset = warp_offset + ITEM + (warp_lane * ITEMS_PER_THREAD);
+            if (INSERT_PADDING) item_offset += item_offset >> LOG_SMEM_BANKS;
+            temp_storage[item_offset] = items[ITEM];
+        }
+
+        #pragma unroll
+        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+        {
+            int item_offset = warp_offset + (ITEM * WARP_TIME_SLICED_THREADS) + warp_lane;
+            if (INSERT_PADDING) item_offset += item_offset >> LOG_SMEM_BANKS;
+            items[ITEM] = temp_storage[item_offset];
+        }
+    }
+
+    /**
+     * Transposes data items from <em>blocked</em> arrangement to <em>warp-striped</em> arrangement. Specialized for warp-timeslicing
+     */
+    __device__ __forceinline__ void BlockedToWarpStriped(
+        T               items[ITEMS_PER_THREAD],   ///< [in-out] Items to exchange, converting between <em>blocked</em> and <em>warp-striped</em> arrangements.
+        Int2Type<true>  time_slicing)
+    {
+        #pragma unroll
+        for (int SLICE = 0; SLICE < TIME_SLICES; ++SLICE)
+        {
+            __syncthreads();
+
+            if (warp_id == SLICE)
+            {
+                #pragma unroll
+                for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+                {
+                    int item_offset = ITEM + (warp_lane * ITEMS_PER_THREAD);
+                    if (INSERT_PADDING) item_offset += item_offset >> LOG_SMEM_BANKS;
+                    temp_storage[item_offset] = items[ITEM];
+                }
+
+                #pragma unroll
+                for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+                {
+                    int item_offset = (ITEM * WARP_TIME_SLICED_THREADS) + warp_lane;
+                    if (INSERT_PADDING) item_offset += item_offset >> LOG_SMEM_BANKS;
+                    items[ITEM] = temp_storage[item_offset];
+                }
+            }
+        }
+    }
+
+
+    /**
+     * Transposes data items from <em>striped</em> arrangement to <em>blocked</em> arrangement.  Specialized for no timeslicing.
+     */
+    __device__ __forceinline__ void StripedToBlocked(
+        T               items[ITEMS_PER_THREAD],   ///< [in-out] Items to exchange, converting between <em>striped</em> and <em>blocked</em> arrangements.
+        Int2Type<false> time_slicing)
+    {
+        #pragma unroll
+        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+        {
+            int item_offset = int(ITEM * BLOCK_THREADS) + linear_tid;
+            if (INSERT_PADDING) item_offset += item_offset >> LOG_SMEM_BANKS;
+            temp_storage[item_offset] = items[ITEM];
+        }
+
+        __syncthreads();
+
+        // No timeslicing
+        #pragma unroll
+        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+        {
+            int item_offset = (linear_tid * ITEMS_PER_THREAD) + ITEM;
+            if (INSERT_PADDING) item_offset += item_offset >> LOG_SMEM_BANKS;
+            items[ITEM] = temp_storage[item_offset];
+        }
+    }
+
+
+    /**
+     * Transposes data items from <em>striped</em> arrangement to <em>blocked</em> arrangement.  Specialized for warp-timeslicing.
+     */
+    __device__ __forceinline__ void StripedToBlocked(
+        T               items[ITEMS_PER_THREAD],   ///< [in-out] Items to exchange, converting between <em>striped</em> and <em>blocked</em> arrangements.
+        Int2Type<true>  time_slicing)
+    {
+        // Warp time-slicing
+        T temp_items[ITEMS_PER_THREAD];
+
+        #pragma unroll
+        for (int SLICE = 0; SLICE < TIME_SLICES; SLICE++)
+        {
+            const int SLICE_OFFSET  = SLICE * TIME_SLICED_ITEMS;
+            const int SLICE_OOB     = SLICE_OFFSET + TIME_SLICED_ITEMS;
+
+            __syncthreads();
+
+            #pragma unroll
+            for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+            {
+                // Write a strip of items
+                const int STRIP_OFFSET  = ITEM * BLOCK_THREADS;
+                const int STRIP_OOB     = STRIP_OFFSET + BLOCK_THREADS;
+
+                if ((SLICE_OFFSET < STRIP_OOB) && (SLICE_OOB > STRIP_OFFSET))
+                {
+                    int item_offset = STRIP_OFFSET + linear_tid - SLICE_OFFSET;
+                    if ((item_offset >= 0) && (item_offset < TIME_SLICED_ITEMS))
+                    {
+                        if (INSERT_PADDING) item_offset += item_offset >> LOG_SMEM_BANKS;
+                        temp_storage[item_offset] = items[ITEM];
+                    }
+                }
+            }
+
+            __syncthreads();
+
+            if (warp_id == SLICE)
+            {
+                #pragma unroll
+                for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+                {
+                    int item_offset = (warp_lane * ITEMS_PER_THREAD) + ITEM;
+                    if (INSERT_PADDING) item_offset += item_offset >> LOG_SMEM_BANKS;
+                    temp_items[ITEM] = temp_storage[item_offset];
+                }
+            }
+        }
+
+        // Copy
+        #pragma unroll
+        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+        {
+            items[ITEM] = temp_items[ITEM];
+        }
+    }
+
+
+    /**
+     * Transposes data items from <em>warp-striped</em> arrangement to <em>blocked</em> arrangement.  Specialized for no timeslicing
+     */
+    __device__ __forceinline__ void WarpStripedToBlocked(
+        T               items[ITEMS_PER_THREAD],   ///< [in-out] Items to exchange, converting between <em>warp-striped</em> and <em>blocked</em> arrangements.
+        Int2Type<false> time_slicing)
+    {
+        #pragma unroll
+        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+        {
+            int item_offset = warp_offset + (ITEM * WARP_TIME_SLICED_THREADS) + warp_lane;
+            if (INSERT_PADDING) item_offset += item_offset >> LOG_SMEM_BANKS;
+            temp_storage[item_offset] = items[ITEM];
+        }
+
+        #pragma unroll
+        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+        {
+            int item_offset = warp_offset + ITEM + (warp_lane * ITEMS_PER_THREAD);
+            if (INSERT_PADDING) item_offset += item_offset >> LOG_SMEM_BANKS;
+            items[ITEM] = temp_storage[item_offset];
+        }
+    }
+
+
+    /**
+     * Transposes data items from <em>warp-striped</em> arrangement to <em>blocked</em> arrangement.  Specialized for warp-timeslicing
+     */
+    __device__ __forceinline__ void WarpStripedToBlocked(
+        T               items[ITEMS_PER_THREAD],   ///< [in-out] Items to exchange, converting between <em>warp-striped</em> and <em>blocked</em> arrangements.
+        Int2Type<true>  time_slicing)
+    {
+        #pragma unroll
+        for (int SLICE = 0; SLICE < TIME_SLICES; ++SLICE)
+        {
+            __syncthreads();
+
+            if (warp_id == SLICE)
+            {
+                #pragma unroll
+                for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+                {
+                    int item_offset = (ITEM * WARP_TIME_SLICED_THREADS) + warp_lane;
+                    if (INSERT_PADDING) item_offset += item_offset >> LOG_SMEM_BANKS;
+                    temp_storage[item_offset] = items[ITEM];
+                }
+
+                #pragma unroll
+                for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+                {
+                    int item_offset = ITEM + (warp_lane * ITEMS_PER_THREAD);
+                    if (INSERT_PADDING) item_offset += item_offset >> LOG_SMEM_BANKS;
+                    items[ITEM] = temp_storage[item_offset];
+                }
+            }
+        }
+    }
+
+
+    /**
+     * Exchanges data items annotated by rank into <em>blocked</em> arrangement.  Specialized for no timeslicing.
+     */
+    __device__ __forceinline__ void ScatterToBlocked(
+        T               items[ITEMS_PER_THREAD],    ///< [in-out] Items to exchange
+        int             ranks[ITEMS_PER_THREAD],    ///< [in] Corresponding scatter ranks
+        Int2Type<false> time_slicing)
+    {
+        #pragma unroll
+        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+        {
+            int item_offset = ranks[ITEM];
+            if (INSERT_PADDING) item_offset = SHR_ADD(item_offset, LOG_SMEM_BANKS, item_offset);
+            temp_storage[item_offset] = items[ITEM];
+        }
+
+        __syncthreads();
+
+        #pragma unroll
+        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+        {
+            int item_offset = (linear_tid * ITEMS_PER_THREAD) + ITEM;
+            if (INSERT_PADDING) item_offset = SHR_ADD(item_offset, LOG_SMEM_BANKS, item_offset);
+            items[ITEM] = temp_storage[item_offset];
+        }
+    }
+
+    /**
+     * Exchanges data items annotated by rank into <em>blocked</em> arrangement.  Specialized for warp-timeslicing.
+     */
+    __device__ __forceinline__ void ScatterToBlocked(
+        T               items[ITEMS_PER_THREAD],    ///< [in-out] Items to exchange
+        int             ranks[ITEMS_PER_THREAD],    ///< [in] Corresponding scatter ranks
+        Int2Type<true>  time_slicing)
+    {
+        T temp_items[ITEMS_PER_THREAD];
+
+        #pragma unroll
+        for (int SLICE = 0; SLICE < TIME_SLICES; SLICE++)
+        {
+            __syncthreads();
+
+            const int SLICE_OFFSET = TIME_SLICED_ITEMS * SLICE;
+
+            #pragma unroll
+            for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+            {
+                int item_offset = ranks[ITEM] - SLICE_OFFSET;
+                if ((item_offset >= 0) && (item_offset < WARP_TIME_SLICED_ITEMS))
+                {
+                    if (INSERT_PADDING) item_offset = SHR_ADD(item_offset, LOG_SMEM_BANKS, item_offset);
+                    temp_storage[item_offset] = items[ITEM];
+                }
+            }
+
+            __syncthreads();
+
+            if (warp_id == SLICE)
+            {
+                #pragma unroll
+                for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+                {
+                    int item_offset = (warp_lane * ITEMS_PER_THREAD) + ITEM;
+                    if (INSERT_PADDING) item_offset = SHR_ADD(item_offset, LOG_SMEM_BANKS, item_offset);
+                    temp_items[ITEM] = temp_storage[item_offset];
+                }
+            }
+        }
+
+        // Copy
+        #pragma unroll
+        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+        {
+            items[ITEM] = temp_items[ITEM];
+        }
+    }
+
+
+    /**
+     * Exchanges data items annotated by rank into <em>striped</em> arrangement.  Specialized for no timeslicing.
+     */
+    __device__ __forceinline__ void ScatterToStriped(
+        T               items[ITEMS_PER_THREAD],    ///< [in-out] Items to exchange
+        int             ranks[ITEMS_PER_THREAD],    ///< [in] Corresponding scatter ranks
+        Int2Type<false> time_slicing)
+    {
+        #pragma unroll
+        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+        {
+            int item_offset = ranks[ITEM];
+            if (INSERT_PADDING) item_offset = SHR_ADD(item_offset, LOG_SMEM_BANKS, item_offset);
+            temp_storage[item_offset] = items[ITEM];
+        }
+
+        __syncthreads();
+
+        #pragma unroll
+        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+        {
+            int item_offset = int(ITEM * BLOCK_THREADS) + linear_tid;
+            if (INSERT_PADDING) item_offset = SHR_ADD(item_offset, LOG_SMEM_BANKS, item_offset);
+            items[ITEM] = temp_storage[item_offset];
+        }
+    }
+
+
+    /**
+     * Exchanges data items annotated by rank into <em>striped</em> arrangement.  Specialized for warp-timeslicing.
+     */
+    __device__ __forceinline__ void ScatterToStriped(
+        T               items[ITEMS_PER_THREAD],    ///< [in-out] Items to exchange
+        int             ranks[ITEMS_PER_THREAD],    ///< [in] Corresponding scatter ranks
+        Int2Type<true> time_slicing)
+    {
+        T temp_items[ITEMS_PER_THREAD];
+
+        #pragma unroll
+        for (int SLICE = 0; SLICE < TIME_SLICES; SLICE++)
+        {
+            const int SLICE_OFFSET  = SLICE * TIME_SLICED_ITEMS;
+            const int SLICE_OOB     = SLICE_OFFSET + TIME_SLICED_ITEMS;
+
+            __syncthreads();
+
+            #pragma unroll
+            for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+            {
+                int item_offset = ranks[ITEM] - SLICE_OFFSET;
+                if ((item_offset >= 0) && (item_offset < WARP_TIME_SLICED_ITEMS))
+                {
+                    if (INSERT_PADDING) item_offset = SHR_ADD(item_offset, LOG_SMEM_BANKS, item_offset);
+                    temp_storage[item_offset] = items[ITEM];
+                }
+            }
+
+            __syncthreads();
+
+            #pragma unroll
+            for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+            {
+                // Read a strip of items
+                const int STRIP_OFFSET  = ITEM * BLOCK_THREADS;
+                const int STRIP_OOB     = STRIP_OFFSET + BLOCK_THREADS;
+
+                if ((SLICE_OFFSET < STRIP_OOB) && (SLICE_OOB > STRIP_OFFSET))
+                {
+                    int item_offset = STRIP_OFFSET + linear_tid - SLICE_OFFSET;
+                    if ((item_offset >= 0) && (item_offset < TIME_SLICED_ITEMS))
+                    {
+                        if (INSERT_PADDING) item_offset += item_offset >> LOG_SMEM_BANKS;
+                        temp_items[ITEM] = temp_storage[item_offset];
+                    }
+                }
+            }
+        }
+
+        // Copy
+        #pragma unroll
+        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+        {
+            items[ITEM] = temp_items[ITEM];
+        }
+    }
+
+
+public:
+
+    /******************************************************************//**
+     * \name Collective constructors
+     *********************************************************************/
+    //@{
+
+    /**
+     * \brief Collective constructor for 1D thread blocks using a private static allocation of shared memory as temporary storage.  Threads are identified using <tt>threadIdx.x</tt>.
+     */
+    __device__ __forceinline__ BlockExchange()
+    :
+        temp_storage(PrivateStorage()),
+        linear_tid(threadIdx.x),
+        warp_lane(linear_tid & (WARP_THREADS - 1)),
+        warp_id(linear_tid >> LOG_WARP_THREADS),
+        warp_offset(warp_id * WARP_TIME_SLICED_ITEMS)
+    {}
+
+
+    /**
+     * \brief Collective constructor for 1D thread blocks using the specified memory allocation as temporary storage.  Threads are identified using <tt>threadIdx.x</tt>.
+     */
+    __device__ __forceinline__ BlockExchange(
+        TempStorage &temp_storage)             ///< [in] Reference to memory allocation having layout type TempStorage
+    :
+        temp_storage(temp_storage.Alias()),
+        linear_tid(threadIdx.x),
+        warp_lane(linear_tid & (WARP_THREADS - 1)),
+        warp_id(linear_tid >> LOG_WARP_THREADS),
+        warp_offset(warp_id * WARP_TIME_SLICED_ITEMS)
+    {}
+
+
+    /**
+     * \brief Collective constructor using a private static allocation of shared memory as temporary storage.  Each thread is identified using the supplied linear thread identifier
+     */
+    __device__ __forceinline__ BlockExchange(
+        int linear_tid)                        ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
+    :
+        temp_storage(PrivateStorage()),
+        linear_tid(linear_tid),
+        warp_lane(linear_tid & (WARP_THREADS - 1)),
+        warp_id(linear_tid >> LOG_WARP_THREADS),
+        warp_offset(warp_id * WARP_TIME_SLICED_ITEMS)
+    {}
+
+
+    /**
+     * \brief Collective constructor using the specified memory allocation as temporary storage.  Each thread is identified using the supplied linear thread identifier.
+     */
+    __device__ __forceinline__ BlockExchange(
+        TempStorage &temp_storage,              ///< [in] Reference to memory allocation having layout type TempStorage
+        int         linear_tid)                 ///< [in] <b>[optional]</b> A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
+    :
+        temp_storage(temp_storage.Alias()),
+        linear_tid(linear_tid),
+        warp_lane(linear_tid & (WARP_THREADS - 1)),
+        warp_id(linear_tid >> LOG_WARP_THREADS),
+        warp_offset(warp_id * WARP_TIME_SLICED_ITEMS)
+    {}
+
+
+    //@}  end member group
+    /******************************************************************//**
+     * \name Structured exchanges
+     *********************************************************************/
+    //@{
+
+    /**
+     * \brief Transposes data items from <em>striped</em> arrangement to <em>blocked</em> arrangement.
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates the conversion from a "striped" to a "blocked" arrangement
+     * of 512 integer items partitioned across 128 threads where each thread owns 4 items.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(int *d_data, ...)
+     * {
+     *     // Specialize BlockExchange for 128 threads owning 4 integer items each
+     *     typedef cub::BlockExchange<int, 128, 4> BlockExchange;
+     *
+     *     // Allocate shared memory for BlockExchange
+     *     __shared__ typename BlockExchange::TempStorage temp_storage;
+     *
+     *     // Load a tile of ordered data into a striped arrangement across block threads
+     *     int thread_data[4];
+     *     cub::LoadStriped<LOAD_DEFAULT, 128>(threadIdx.x, d_data, thread_data);
+     *
+     *     // Collectively exchange data into a blocked arrangement across threads
+     *     BlockExchange(temp_storage).StripedToBlocked(thread_data);
+     *
+     * \endcode
+     * \par
+     * Suppose the set of striped input \p thread_data across the block of threads is
+     * <tt>{ [0,128,256,384], [1,129,257,385], ..., [127,255,383,511] }</tt> after loading from global memory.
+     * The corresponding output \p thread_data in those threads will be
+     * <tt>{ [0,1,2,3], [4,5,6,7], [8,9,10,11], ..., [508,509,510,511] }</tt>.
+     *
+     */
+    __device__ __forceinline__ void StripedToBlocked(
+        T                items[ITEMS_PER_THREAD])   ///< [in-out] Items to exchange, converting between <em>striped</em> and <em>blocked</em> arrangements.
+    {
+        StripedToBlocked(items, Int2Type<WARP_TIME_SLICING>());
+    }
+
+    /**
+     * \brief Transposes data items from <em>blocked</em> arrangement to <em>striped</em> arrangement.
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates the conversion from a "blocked" to a "striped" arrangement
+     * of 512 integer items partitioned across 128 threads where each thread owns 4 items.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(int *d_data, ...)
+     * {
+     *     // Specialize BlockExchange for 128 threads owning 4 integer items each
+     *     typedef cub::BlockExchange<int, 128, 4> BlockExchange;
+     *
+     *     // Allocate shared memory for BlockExchange
+     *     __shared__ typename BlockExchange::TempStorage temp_storage;
+     *
+     *     // Obtain a segment of consecutive items that are blocked across threads
+     *     int thread_data[4];
+     *     ...
+     *
+     *     // Collectively exchange data into a striped arrangement across threads
+     *     BlockExchange(temp_storage).BlockedToStriped(thread_data);
+     *
+     *     // Store data striped across block threads into an ordered tile
+     *     cub::StoreStriped<STORE_DEFAULT, 128>(threadIdx.x, d_data, thread_data);
+     *
+     * \endcode
+     * \par
+     * Suppose the set of blocked input \p thread_data across the block of threads is
+     * <tt>{ [0,1,2,3], [4,5,6,7], [8,9,10,11], ..., [508,509,510,511] }</tt>.
+     * The corresponding output \p thread_data in those threads will be
+     * <tt>{ [0,128,256,384], [1,129,257,385], ..., [127,255,383,511] }</tt> in
+     * preparation for storing to global memory.
+     *
+     */
+    __device__ __forceinline__ void BlockedToStriped(
+        T               items[ITEMS_PER_THREAD])    ///< [in-out] Items to exchange, converting between <em>blocked</em> and <em>striped</em> arrangements.
+    {
+        BlockedToStriped(items, Int2Type<WARP_TIME_SLICING>());
+    }
+
+
+    /**
+     * \brief Transposes data items from <em>warp-striped</em> arrangement to <em>blocked</em> arrangement.
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates the conversion from a "warp-striped" to a "blocked" arrangement
+     * of 512 integer items partitioned across 128 threads where each thread owns 4 items.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(int *d_data, ...)
+     * {
+     *     // Specialize BlockExchange for 128 threads owning 4 integer items each
+     *     typedef cub::BlockExchange<int, 128, 4> BlockExchange;
+     *
+     *     // Allocate shared memory for BlockExchange
+     *     __shared__ typename BlockExchange::TempStorage temp_storage;
+     *
+     *     // Load a tile of ordered data into a warp-striped arrangement across warp threads
+     *     int thread_data[4];
+     *     cub::LoadSWarptriped<LOAD_DEFAULT>(threadIdx.x, d_data, thread_data);
+     *
+     *     // Collectively exchange data into a blocked arrangement across threads
+     *     BlockExchange(temp_storage).WarpStripedToBlocked(thread_data);
+     *
+     * \endcode
+     * \par
+     * Suppose the set of warp-striped input \p thread_data across the block of threads is
+     * <tt>{ [0,32,64,96], [1,33,65,97], [2,34,66,98], ..., [415,447,479,511] }</tt>
+     * after loading from global memory.  (The first 128 items are striped across
+     * the first warp of 32 threads, the second 128 items are striped across the second warp, etc.)
+     * The corresponding output \p thread_data in those threads will be
+     * <tt>{ [0,1,2,3], [4,5,6,7], [8,9,10,11], ..., [508,509,510,511] }</tt>.
+     *
+     */
+    __device__ __forceinline__ void WarpStripedToBlocked(
+        T                items[ITEMS_PER_THREAD])   ///< [in-out] Items to exchange, converting between <em>warp-striped</em> and <em>blocked</em> arrangements.
+    {
+        WarpStripedToBlocked(items, Int2Type<WARP_TIME_SLICING>());
+    }
+
+    /**
+     * \brief Transposes data items from <em>blocked</em> arrangement to <em>warp-striped</em> arrangement.
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates the conversion from a "blocked" to a "warp-striped" arrangement
+     * of 512 integer items partitioned across 128 threads where each thread owns 4 items.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(int *d_data, ...)
+     * {
+     *     // Specialize BlockExchange for 128 threads owning 4 integer items each
+     *     typedef cub::BlockExchange<int, 128, 4> BlockExchange;
+     *
+     *     // Allocate shared memory for BlockExchange
+     *     __shared__ typename BlockExchange::TempStorage temp_storage;
+     *
+     *     // Obtain a segment of consecutive items that are blocked across threads
+     *     int thread_data[4];
+     *     ...
+     *
+     *     // Collectively exchange data into a warp-striped arrangement across threads
+     *     BlockExchange(temp_storage).BlockedToWarpStriped(thread_data);
+     *
+     *     // Store data striped across warp threads into an ordered tile
+     *     cub::StoreStriped<STORE_DEFAULT, 128>(threadIdx.x, d_data, thread_data);
+     *
+     * \endcode
+     * \par
+     * Suppose the set of blocked input \p thread_data across the block of threads is
+     * <tt>{ [0,1,2,3], [4,5,6,7], [8,9,10,11], ..., [508,509,510,511] }</tt>.
+     * The corresponding output \p thread_data in those threads will be
+     * <tt>{ [0,32,64,96], [1,33,65,97], [2,34,66,98], ..., [415,447,479,511] }</tt>
+     * in preparation for storing to global memory. (The first 128 items are striped across
+     * the first warp of 32 threads, the second 128 items are striped across the second warp, etc.)
+     *
+     */
+    __device__ __forceinline__ void BlockedToWarpStriped(
+        T                items[ITEMS_PER_THREAD])   ///< [in-out] Items to exchange, converting between <em>blocked</em> and <em>warp-striped</em> arrangements.
+    {
+        BlockedToWarpStriped(items, Int2Type<WARP_TIME_SLICING>());
+    }
+
+
+    //@}  end member group
+    /******************************************************************//**
+     * \name Scatter exchanges
+     *********************************************************************/
+    //@{
+
+
+    /**
+     * \brief Exchanges data items annotated by rank into <em>blocked</em> arrangement.
+     *
+     * \smemreuse
+     */
+    __device__ __forceinline__ void ScatterToBlocked(
+        T               items[ITEMS_PER_THREAD],    ///< [in-out] Items to exchange
+        int             ranks[ITEMS_PER_THREAD])    ///< [in] Corresponding scatter ranks
+    {
+        ScatterToBlocked(items, ranks, Int2Type<WARP_TIME_SLICING>());
+    }
+
+
+    /**
+     * \brief Exchanges data items annotated by rank into <em>striped</em> arrangement.
+     *
+     * \smemreuse
+     */
+    __device__ __forceinline__ void ScatterToStriped(
+        T               items[ITEMS_PER_THREAD],    ///< [in-out] Items to exchange
+        int             ranks[ITEMS_PER_THREAD])    ///< [in] Corresponding scatter ranks
+    {
+        ScatterToStriped(items, ranks, Int2Type<WARP_TIME_SLICING>());
+    }
+
+    //@}  end member group
+
+
+};
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
+
diff --git a/lib/kokkos/TPL/cub/block/block_histogram.cuh b/lib/kokkos/TPL/cub/block/block_histogram.cuh
new file mode 100755
index 0000000000..dd346e3954
--- /dev/null
+++ b/lib/kokkos/TPL/cub/block/block_histogram.cuh
@@ -0,0 +1,414 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * The cub::BlockHistogram class provides [<em>collective</em>](index.html#sec0) methods for constructing block-wide histograms from data samples partitioned across a CUDA thread block.
+ */
+
+#pragma once
+
+#include "specializations/block_histogram_sort.cuh"
+#include "specializations/block_histogram_atomic.cuh"
+#include "../util_arch.cuh"
+#include "../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+/******************************************************************************
+ * Algorithmic variants
+ ******************************************************************************/
+
+/**
+ * \brief BlockHistogramAlgorithm enumerates alternative algorithms for the parallel construction of block-wide histograms.
+ */
+enum BlockHistogramAlgorithm
+{
+
+    /**
+     * \par Overview
+     * Sorting followed by differentiation.  Execution is comprised of two phases:
+     * -# Sort the data using efficient radix sort
+     * -# Look for "runs" of same-valued keys by detecting discontinuities; the run-lengths are histogram bin counts.
+     *
+     * \par Performance Considerations
+     * Delivers consistent throughput regardless of sample bin distribution.
+     */
+    BLOCK_HISTO_SORT,
+
+
+    /**
+     * \par Overview
+     * Use atomic addition to update byte counts directly
+     *
+     * \par Performance Considerations
+     * Performance is strongly tied to the hardware implementation of atomic
+     * addition, and may be significantly degraded for non uniformly-random
+     * input distributions where many concurrent updates are likely to be
+     * made to the same bin counter.
+     */
+    BLOCK_HISTO_ATOMIC,
+};
+
+
+
+/******************************************************************************
+ * Block histogram
+ ******************************************************************************/
+
+
+/**
+ * \brief The BlockHistogram class provides [<em>collective</em>](index.html#sec0) methods for constructing block-wide histograms from data samples partitioned across a CUDA thread block. ![](histogram_logo.png)
+ * \ingroup BlockModule
+ *
+ * \par Overview
+ * A <a href="http://en.wikipedia.org/wiki/Histogram"><em>histogram</em></a>
+ * counts the number of observations that fall into each of the disjoint categories (known as <em>bins</em>).
+ *
+ * \par
+ * Optionally, BlockHistogram can be specialized to use different algorithms:
+ *   -# <b>cub::BLOCK_HISTO_SORT</b>.  Sorting followed by differentiation. [More...](\ref cub::BlockHistogramAlgorithm)
+ *   -# <b>cub::BLOCK_HISTO_ATOMIC</b>.  Use atomic addition to update byte counts directly. [More...](\ref cub::BlockHistogramAlgorithm)
+ *
+ * \tparam T                    The sample type being histogrammed (must be castable to an integer bin identifier)
+ * \tparam BLOCK_THREADS        The thread block size in threads
+ * \tparam ITEMS_PER_THREAD     The number of items per thread
+ * \tparam BINS                 The number bins within the histogram
+ * \tparam ALGORITHM            <b>[optional]</b> cub::BlockHistogramAlgorithm enumerator specifying the underlying algorithm to use (default: cub::BLOCK_HISTO_SORT)
+ *
+ * \par A Simple Example
+ * \blockcollective{BlockHistogram}
+ * \par
+ * The code snippet below illustrates a 256-bin histogram of 512 integer samples that
+ * are partitioned across 128 threads where each thread owns 4 samples.
+ * \par
+ * \code
+ * #include <cub/cub.cuh>
+ *
+ * __global__ void ExampleKernel(...)
+ * {
+ *     // Specialize a 256-bin BlockHistogram type for 128 threads having 4 character samples each
+ *     typedef cub::BlockHistogram<unsigned char, 128, 4, 256> BlockHistogram;
+ *
+ *     // Allocate shared memory for BlockHistogram
+ *     __shared__ typename BlockHistogram::TempStorage temp_storage;
+ *
+ *     // Allocate shared memory for block-wide histogram bin counts
+ *     __shared__ unsigned int smem_histogram[256];
+ *
+ *     // Obtain input samples per thread
+ *     unsigned char data[4];
+ *     ...
+ *
+ *     // Compute the block-wide histogram
+ *     BlockHistogram(temp_storage).Histogram(data, smem_histogram);
+ *
+ * \endcode
+ *
+ * \par Performance and Usage Considerations
+ * - The histogram output can be constructed in shared or global memory
+ * - See cub::BlockHistogramAlgorithm for performance details regarding algorithmic alternatives
+ *
+ */
+template <
+    typename                T,
+    int                     BLOCK_THREADS,
+    int                     ITEMS_PER_THREAD,
+    int                     BINS,
+    BlockHistogramAlgorithm ALGORITHM = BLOCK_HISTO_SORT>
+class BlockHistogram
+{
+private:
+
+    /******************************************************************************
+     * Constants and type definitions
+     ******************************************************************************/
+
+    /**
+     * Ensure the template parameterization meets the requirements of the
+     * targeted device architecture.  BLOCK_HISTO_ATOMIC can only be used
+     * on version SM120 or later.  Otherwise BLOCK_HISTO_SORT is used
+     * regardless.
+     */
+    static const BlockHistogramAlgorithm SAFE_ALGORITHM =
+        ((ALGORITHM == BLOCK_HISTO_ATOMIC) && (CUB_PTX_ARCH < 120)) ?
+            BLOCK_HISTO_SORT :
+            ALGORITHM;
+
+    /// Internal specialization.
+    typedef typename If<(SAFE_ALGORITHM == BLOCK_HISTO_SORT),
+        BlockHistogramSort<T, BLOCK_THREADS, ITEMS_PER_THREAD, BINS>,
+        BlockHistogramAtomic<T, BLOCK_THREADS, ITEMS_PER_THREAD, BINS> >::Type InternalBlockHistogram;
+
+    /// Shared memory storage layout type for BlockHistogram
+    typedef typename InternalBlockHistogram::TempStorage _TempStorage;
+
+
+    /******************************************************************************
+     * Thread fields
+     ******************************************************************************/
+
+    /// Shared storage reference
+    _TempStorage &temp_storage;
+
+    /// Linear thread-id
+    int linear_tid;
+
+
+    /******************************************************************************
+     * Utility methods
+     ******************************************************************************/
+
+    /// Internal storage allocator
+    __device__ __forceinline__ _TempStorage& PrivateStorage()
+    {
+        __shared__ _TempStorage private_storage;
+        return private_storage;
+    }
+
+
+public:
+
+    /// \smemstorage{BlockHistogram}
+    struct TempStorage : Uninitialized<_TempStorage> {};
+
+
+    /******************************************************************//**
+     * \name Collective constructors
+     *********************************************************************/
+    //@{
+
+    /**
+     * \brief Collective constructor for 1D thread blocks using a private static allocation of shared memory as temporary storage.  Threads are identified using <tt>threadIdx.x</tt>.
+     */
+    __device__ __forceinline__ BlockHistogram()
+    :
+        temp_storage(PrivateStorage()),
+        linear_tid(threadIdx.x)
+    {}
+
+
+    /**
+     * \brief Collective constructor for 1D thread blocks using the specified memory allocation as temporary storage.  Threads are identified using <tt>threadIdx.x</tt>.
+     */
+    __device__ __forceinline__ BlockHistogram(
+        TempStorage &temp_storage)             ///< [in] Reference to memory allocation having layout type TempStorage
+    :
+        temp_storage(temp_storage.Alias()),
+        linear_tid(threadIdx.x)
+    {}
+
+
+    /**
+     * \brief Collective constructor using a private static allocation of shared memory as temporary storage.  Each thread is identified using the supplied linear thread identifier
+     */
+    __device__ __forceinline__ BlockHistogram(
+        int linear_tid)                        ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
+    :
+        temp_storage(PrivateStorage()),
+        linear_tid(linear_tid)
+    {}
+
+
+    /**
+     * \brief Collective constructor using the specified memory allocation as temporary storage.  Each thread is identified using the supplied linear thread identifier.
+     */
+    __device__ __forceinline__ BlockHistogram(
+        TempStorage &temp_storage,             ///< [in] Reference to memory allocation having layout type TempStorage
+        int linear_tid)                        ///< [in] <b>[optional]</b> A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
+    :
+        temp_storage(temp_storage.Alias()),
+        linear_tid(linear_tid)
+    {}
+
+
+    //@}  end member group
+    /******************************************************************//**
+     * \name Histogram operations
+     *********************************************************************/
+    //@{
+
+
+    /**
+     * \brief Initialize the shared histogram counters to zero.
+     *
+     * The code snippet below illustrates a the initialization and update of a
+     * histogram of 512 integer samples that are partitioned across 128 threads
+     * where each thread owns 4 samples.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize a 256-bin BlockHistogram type for 128 threads having 4 character samples each
+     *     typedef cub::BlockHistogram<unsigned char, 128, 4, 256> BlockHistogram;
+     *
+     *     // Allocate shared memory for BlockHistogram
+     *     __shared__ typename BlockHistogram::TempStorage temp_storage;
+     *
+     *     // Allocate shared memory for block-wide histogram bin counts
+     *     __shared__ unsigned int smem_histogram[256];
+     *
+     *     // Obtain input samples per thread
+     *     unsigned char thread_samples[4];
+     *     ...
+     *
+     *     // Initialize the block-wide histogram
+     *     BlockHistogram(temp_storage).InitHistogram(smem_histogram);
+     *
+     *     // Update the block-wide histogram
+     *     BlockHistogram(temp_storage).Composite(thread_samples, smem_histogram);
+     *
+     * \endcode
+     *
+     * \tparam HistoCounter         <b>[inferred]</b> Histogram counter type
+     */
+    template <typename HistoCounter>
+    __device__ __forceinline__ void InitHistogram(HistoCounter histogram[BINS])
+    {
+        // Initialize histogram bin counts to zeros
+        int histo_offset = 0;
+
+        #pragma unroll
+        for(; histo_offset + BLOCK_THREADS <= BINS; histo_offset += BLOCK_THREADS)
+        {
+            histogram[histo_offset + linear_tid] = 0;
+        }
+        // Finish up with guarded initialization if necessary
+        if ((BINS % BLOCK_THREADS != 0) && (histo_offset + linear_tid < BINS))
+        {
+            histogram[histo_offset + linear_tid] = 0;
+        }
+    }
+
+
+    /**
+     * \brief Constructs a block-wide histogram in shared/global memory.  Each thread contributes an array of input elements.
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates a 256-bin histogram of 512 integer samples that
+     * are partitioned across 128 threads where each thread owns 4 samples.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize a 256-bin BlockHistogram type for 128 threads having 4 character samples each
+     *     typedef cub::BlockHistogram<unsigned char, 128, 4, 256> BlockHistogram;
+     *
+     *     // Allocate shared memory for BlockHistogram
+     *     __shared__ typename BlockHistogram::TempStorage temp_storage;
+     *
+     *     // Allocate shared memory for block-wide histogram bin counts
+     *     __shared__ unsigned int smem_histogram[256];
+     *
+     *     // Obtain input samples per thread
+     *     unsigned char thread_samples[4];
+     *     ...
+     *
+     *     // Compute the block-wide histogram
+     *     BlockHistogram(temp_storage).Histogram(thread_samples, smem_histogram);
+     *
+     * \endcode
+     *
+     * \tparam HistoCounter         <b>[inferred]</b> Histogram counter type
+     */
+    template <
+        typename            HistoCounter>
+    __device__ __forceinline__ void Histogram(
+        T                   (&items)[ITEMS_PER_THREAD],     ///< [in] Calling thread's input values to histogram
+        HistoCounter        histogram[BINS])                ///< [out] Reference to shared/global memory histogram
+    {
+        // Initialize histogram bin counts to zeros
+        InitHistogram(histogram);
+
+        // Composite the histogram
+        InternalBlockHistogram(temp_storage, linear_tid).Composite(items, histogram);
+    }
+
+
+
+    /**
+     * \brief Updates an existing block-wide histogram in shared/global memory.  Each thread composites an array of input elements.
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates a the initialization and update of a
+     * histogram of 512 integer samples that are partitioned across 128 threads
+     * where each thread owns 4 samples.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize a 256-bin BlockHistogram type for 128 threads having 4 character samples each
+     *     typedef cub::BlockHistogram<unsigned char, 128, 4, 256> BlockHistogram;
+     *
+     *     // Allocate shared memory for BlockHistogram
+     *     __shared__ typename BlockHistogram::TempStorage temp_storage;
+     *
+     *     // Allocate shared memory for block-wide histogram bin counts
+     *     __shared__ unsigned int smem_histogram[256];
+     *
+     *     // Obtain input samples per thread
+     *     unsigned char thread_samples[4];
+     *     ...
+     *
+     *     // Initialize the block-wide histogram
+     *     BlockHistogram(temp_storage).InitHistogram(smem_histogram);
+     *
+     *     // Update the block-wide histogram
+     *     BlockHistogram(temp_storage).Composite(thread_samples, smem_histogram);
+     *
+     * \endcode
+     *
+     * \tparam HistoCounter         <b>[inferred]</b> Histogram counter type
+     */
+    template <
+        typename            HistoCounter>
+    __device__ __forceinline__ void Composite(
+        T                   (&items)[ITEMS_PER_THREAD],     ///< [in] Calling thread's input values to histogram
+        HistoCounter        histogram[BINS])                 ///< [out] Reference to shared/global memory histogram
+    {
+        InternalBlockHistogram(temp_storage, linear_tid).Composite(items, histogram);
+    }
+
+};
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
+
diff --git a/lib/kokkos/TPL/cub/block/block_load.cuh b/lib/kokkos/TPL/cub/block/block_load.cuh
new file mode 100755
index 0000000000..e645bcdce9
--- /dev/null
+++ b/lib/kokkos/TPL/cub/block/block_load.cuh
@@ -0,0 +1,1122 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * Operations for reading linear tiles of data into the CUDA thread block.
+ */
+
+#pragma once
+
+#include <iterator>
+
+#include "../util_namespace.cuh"
+#include "../util_macro.cuh"
+#include "../util_type.cuh"
+#include "../util_vector.cuh"
+#include "../thread/thread_load.cuh"
+#include "block_exchange.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+/**
+ * \addtogroup IoModule
+ * @{
+ */
+
+
+/******************************************************************//**
+ * \name Blocked I/O
+ *********************************************************************/
+//@{
+
+
+/**
+ * \brief Load a linear segment of items into a blocked arrangement across the thread block using the specified cache modifier.
+ *
+ * \blocked
+ *
+ * \tparam MODIFIER             cub::PtxLoadModifier cache modifier.
+ * \tparam T                    <b>[inferred]</b> The data type to load.
+ * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
+ * \tparam InputIteratorRA      <b>[inferred]</b> The random-access iterator type for input (may be a simple pointer type).
+ */
+template <
+    PtxLoadModifier MODIFIER,
+    typename        T,
+    int             ITEMS_PER_THREAD,
+    typename        InputIteratorRA>
+__device__ __forceinline__ void LoadBlocked(
+    int             linear_tid,                 ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
+    InputIteratorRA block_itr,                  ///< [in] The thread block's base input iterator for loading from
+    T               (&items)[ITEMS_PER_THREAD]) ///< [out] Data to load
+{
+    // Load directly in thread-blocked order
+    #pragma unroll
+    for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+    {
+        items[ITEM] = ThreadLoad<MODIFIER>(block_itr + (linear_tid * ITEMS_PER_THREAD) + ITEM);
+    }
+}
+
+
+/**
+ * \brief Load a linear segment of items into a blocked arrangement across the thread block using the specified cache modifier, guarded by range.
+ *
+ * \blocked
+ *
+ * \tparam MODIFIER             cub::PtxLoadModifier cache modifier.
+ * \tparam T                    <b>[inferred]</b> The data type to load.
+ * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
+ * \tparam InputIteratorRA      <b>[inferred]</b> The random-access iterator type for input (may be a simple pointer type).
+ */
+template <
+    PtxLoadModifier MODIFIER,
+    typename        T,
+    int             ITEMS_PER_THREAD,
+    typename        InputIteratorRA>
+__device__ __forceinline__ void LoadBlocked(
+    int             linear_tid,                 ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
+    InputIteratorRA block_itr,                  ///< [in] The thread block's base input iterator for loading from
+    T               (&items)[ITEMS_PER_THREAD], ///< [out] Data to load
+    int             valid_items)                ///< [in] Number of valid items to load
+{
+    int bounds = valid_items - (linear_tid * ITEMS_PER_THREAD);
+
+    #pragma unroll
+    for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+    {
+        if (ITEM < bounds)
+        {
+            items[ITEM] = ThreadLoad<MODIFIER>(block_itr + (linear_tid * ITEMS_PER_THREAD) + ITEM);
+        }
+    }
+}
+
+
+/**
+ * \brief Load a linear segment of items into a blocked arrangement across the thread block using the specified cache modifier, guarded by range, with a fall-back assignment of out-of-bound elements..
+ *
+ * \blocked
+ *
+ * \tparam MODIFIER             cub::PtxLoadModifier cache modifier.
+ * \tparam T                    <b>[inferred]</b> The data type to load.
+ * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
+ * \tparam InputIteratorRA      <b>[inferred]</b> The random-access iterator type for input (may be a simple pointer type).
+ */
+template <
+    PtxLoadModifier MODIFIER,
+    typename        T,
+    int             ITEMS_PER_THREAD,
+    typename        InputIteratorRA>
+__device__ __forceinline__ void LoadBlocked(
+    int             linear_tid,                 ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
+    InputIteratorRA block_itr,                  ///< [in] The thread block's base input iterator for loading from
+    T               (&items)[ITEMS_PER_THREAD], ///< [out] Data to load
+    int             valid_items,                ///< [in] Number of valid items to load
+    T               oob_default)                ///< [in] Default value to assign out-of-bound items
+{
+    int bounds = valid_items - (linear_tid * ITEMS_PER_THREAD);
+
+    #pragma unroll
+    for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+    {
+        items[ITEM] = (ITEM < bounds) ?
+            ThreadLoad<MODIFIER>(block_itr + (linear_tid * ITEMS_PER_THREAD) + ITEM) :
+            oob_default;
+    }
+}
+
+
+
+//@}  end member group
+/******************************************************************//**
+ * \name Striped I/O
+ *********************************************************************/
+//@{
+
+
+/**
+ * \brief Load a linear segment of items into a striped arrangement across the thread block using the specified cache modifier.
+ *
+ * \striped
+ *
+ * \tparam MODIFIER             cub::PtxLoadModifier cache modifier.
+ * \tparam BLOCK_THREADS        The thread block size in threads
+ * \tparam T                    <b>[inferred]</b> The data type to load.
+ * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
+ * \tparam InputIteratorRA      <b>[inferred]</b> The random-access iterator type for input (may be a simple pointer type).
+ */
+template <
+    PtxLoadModifier MODIFIER,
+    int             BLOCK_THREADS,
+    typename        T,
+    int             ITEMS_PER_THREAD,
+    typename        InputIteratorRA>
+__device__ __forceinline__ void LoadStriped(
+    int             linear_tid,                 ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
+    InputIteratorRA block_itr,                  ///< [in] The thread block's base input iterator for loading from
+    T               (&items)[ITEMS_PER_THREAD]) ///< [out] Data to load
+{
+    #pragma unroll
+    for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+    {
+        items[ITEM] = ThreadLoad<MODIFIER>(block_itr + (ITEM * BLOCK_THREADS) + linear_tid);
+    }
+}
+
+
+/**
+ * \brief Load a linear segment of items into a striped arrangement across the thread block using the specified cache modifier, guarded by range
+ *
+ * \striped
+ *
+ * \tparam MODIFIER             cub::PtxLoadModifier cache modifier.
+ * \tparam BLOCK_THREADS        The thread block size in threads
+ * \tparam T                    <b>[inferred]</b> The data type to load.
+ * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
+ * \tparam InputIteratorRA      <b>[inferred]</b> The random-access iterator type for input (may be a simple pointer type).
+ */
+template <
+    PtxLoadModifier MODIFIER,
+    int             BLOCK_THREADS,
+    typename        T,
+    int             ITEMS_PER_THREAD,
+    typename        InputIteratorRA>
+__device__ __forceinline__ void LoadStriped(
+    int             linear_tid,                 ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
+    InputIteratorRA block_itr,                  ///< [in] The thread block's base input iterator for loading from
+    T               (&items)[ITEMS_PER_THREAD], ///< [out] Data to load
+    int             valid_items)                ///< [in] Number of valid items to load
+{
+    int bounds = valid_items - linear_tid;
+
+    #pragma unroll
+    for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+    {
+        if (ITEM * BLOCK_THREADS < bounds)
+        {
+            items[ITEM] = ThreadLoad<MODIFIER>(block_itr + linear_tid + (ITEM * BLOCK_THREADS));
+        }
+    }
+}
+
+
+/**
+ * \brief Load a linear segment of items into a striped arrangement across the thread block using the specified cache modifier, guarded by range, with a fall-back assignment of out-of-bound elements.
+ *
+ * \striped
+ *
+ * \tparam MODIFIER             cub::PtxLoadModifier cache modifier.
+ * \tparam BLOCK_THREADS        The thread block size in threads
+ * \tparam T                    <b>[inferred]</b> The data type to load.
+ * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
+ * \tparam InputIteratorRA      <b>[inferred]</b> The random-access iterator type for input (may be a simple pointer type).
+ */
+template <
+    PtxLoadModifier MODIFIER,
+    int             BLOCK_THREADS,
+    typename        T,
+    int             ITEMS_PER_THREAD,
+    typename        InputIteratorRA>
+__device__ __forceinline__ void LoadStriped(
+    int             linear_tid,                 ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
+    InputIteratorRA block_itr,                  ///< [in] The thread block's base input iterator for loading from
+    T               (&items)[ITEMS_PER_THREAD], ///< [out] Data to load
+    int             valid_items,                ///< [in] Number of valid items to load
+    T               oob_default)                ///< [in] Default value to assign out-of-bound items
+{
+    int bounds = valid_items - linear_tid;
+
+    #pragma unroll
+    for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+    {
+        items[ITEM] = (ITEM * BLOCK_THREADS < bounds) ?
+             ThreadLoad<MODIFIER>(block_itr + linear_tid + (ITEM * BLOCK_THREADS)) :
+             oob_default;
+    }
+}
+
+
+
+//@}  end member group
+/******************************************************************//**
+ * \name Warp-striped I/O
+ *********************************************************************/
+//@{
+
+
+/**
+ * \brief Load a linear segment of items into a warp-striped arrangement across the thread block using the specified cache modifier.
+ *
+ * \warpstriped
+ *
+ * \par Usage Considerations
+ * The number of threads in the thread block must be a multiple of the architecture's warp size.
+ *
+ * \tparam MODIFIER             cub::PtxLoadModifier cache modifier.
+ * \tparam T                    <b>[inferred]</b> The data type to load.
+ * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
+ * \tparam InputIteratorRA      <b>[inferred]</b> The random-access iterator type for input (may be a simple pointer type).
+ */
+template <
+    PtxLoadModifier MODIFIER,
+    typename        T,
+    int             ITEMS_PER_THREAD,
+    typename        InputIteratorRA>
+__device__ __forceinline__ void LoadWarpStriped(
+    int             linear_tid,                 ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
+    InputIteratorRA block_itr,                  ///< [in] The thread block's base input iterator for loading from
+    T               (&items)[ITEMS_PER_THREAD]) ///< [out] Data to load
+{
+    int tid         = linear_tid & (PtxArchProps::WARP_THREADS - 1);
+    int wid         = linear_tid >> PtxArchProps::LOG_WARP_THREADS;
+    int warp_offset = wid * PtxArchProps::WARP_THREADS * ITEMS_PER_THREAD;
+
+    // Load directly in warp-striped order
+    #pragma unroll
+    for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+    {
+        items[ITEM] = ThreadLoad<MODIFIER>(block_itr + warp_offset + tid + (ITEM * PtxArchProps::WARP_THREADS));
+    }
+}
+
+
+/**
+ * \brief Load a linear segment of items into a warp-striped arrangement across the thread block using the specified cache modifier, guarded by range
+ *
+ * \warpstriped
+ *
+ * \par Usage Considerations
+ * The number of threads in the thread block must be a multiple of the architecture's warp size.
+ *
+ * \tparam MODIFIER             cub::PtxLoadModifier cache modifier.
+ * \tparam T                    <b>[inferred]</b> The data type to load.
+ * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
+ * \tparam InputIteratorRA      <b>[inferred]</b> The random-access iterator type for input (may be a simple pointer type).
+ */
+template <
+    PtxLoadModifier MODIFIER,
+    typename        T,
+    int             ITEMS_PER_THREAD,
+    typename        InputIteratorRA>
+__device__ __forceinline__ void LoadWarpStriped(
+    int             linear_tid,                 ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
+    InputIteratorRA block_itr,                  ///< [in] The thread block's base input iterator for loading from
+    T               (&items)[ITEMS_PER_THREAD], ///< [out] Data to load
+    int             valid_items)               ///< [in] Number of valid items to load
+{
+    int tid                 = linear_tid & (PtxArchProps::WARP_THREADS - 1);
+    int wid                 = linear_tid >> PtxArchProps::LOG_WARP_THREADS;
+    int warp_offset         = wid * PtxArchProps::WARP_THREADS * ITEMS_PER_THREAD;
+    int bounds              = valid_items - warp_offset - tid;
+
+    // Load directly in warp-striped order
+    #pragma unroll
+    for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+    {
+        if ((ITEM * PtxArchProps::WARP_THREADS) < bounds)
+        {
+            items[ITEM] = ThreadLoad<MODIFIER>(block_itr + warp_offset + tid + (ITEM * PtxArchProps::WARP_THREADS));
+        }
+    }
+}
+
+
+/**
+ * \brief Load a linear segment of items into a warp-striped arrangement across the thread block using the specified cache modifier, guarded by range, with a fall-back assignment of out-of-bound elements.
+ *
+ * \warpstriped
+ *
+ * \par Usage Considerations
+ * The number of threads in the thread block must be a multiple of the architecture's warp size.
+ *
+ * \tparam MODIFIER             cub::PtxLoadModifier cache modifier.
+ * \tparam T                    <b>[inferred]</b> The data type to load.
+ * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
+ * \tparam InputIteratorRA      <b>[inferred]</b> The random-access iterator type for input (may be a simple pointer type).
+ */
+template <
+    PtxLoadModifier MODIFIER,
+    typename        T,
+    int             ITEMS_PER_THREAD,
+    typename        InputIteratorRA>
+__device__ __forceinline__ void LoadWarpStriped(
+    int             linear_tid,                 ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
+    InputIteratorRA block_itr,                  ///< [in] The thread block's base input iterator for loading from
+    T               (&items)[ITEMS_PER_THREAD], ///< [out] Data to load
+    int             valid_items,               ///< [in] Number of valid items to load
+    T               oob_default)                ///< [in] Default value to assign out-of-bound items
+{
+    int tid         = linear_tid & (PtxArchProps::WARP_THREADS - 1);
+    int wid         = linear_tid >> PtxArchProps::LOG_WARP_THREADS;
+    int warp_offset = wid * PtxArchProps::WARP_THREADS * ITEMS_PER_THREAD;
+    int bounds      = valid_items - warp_offset - tid;
+
+    // Load directly in warp-striped order
+    #pragma unroll
+    for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+    {
+        items[ITEM] = ((ITEM * PtxArchProps::WARP_THREADS) < bounds) ?
+            ThreadLoad<MODIFIER>(block_itr + warp_offset + tid + (ITEM * PtxArchProps::WARP_THREADS)) :
+            oob_default;
+    }
+}
+
+
+
+//@}  end member group
+/******************************************************************//**
+ * \name Blocked, vectorized I/O
+ *********************************************************************/
+//@{
+
+/**
+ * \brief Load a linear segment of items into a blocked arrangement across the thread block using the specified cache modifier.
+ *
+ * \blocked
+ *
+ * The input offset (\p block_ptr + \p block_offset) must be quad-item aligned
+ *
+ * The following conditions will prevent vectorization and loading will fall back to cub::BLOCK_LOAD_DIRECT:
+ *   - \p ITEMS_PER_THREAD is odd
+ *   - The data type \p T is not a built-in primitive or CUDA vector type (e.g., \p short, \p int2, \p double, \p float2, etc.)
+ *
+ * \tparam MODIFIER             cub::PtxLoadModifier cache modifier.
+ * \tparam T                    <b>[inferred]</b> The data type to load.
+ * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
+ */
+template <
+    PtxLoadModifier MODIFIER,
+    typename        T,
+    int             ITEMS_PER_THREAD>
+__device__ __forceinline__ void LoadBlockedVectorized(
+    int             linear_tid,                 ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
+    T               *block_ptr,                 ///< [in] Input pointer for loading from
+    T               (&items)[ITEMS_PER_THREAD]) ///< [out] Data to load
+{
+    enum
+    {
+        // Maximum CUDA vector size is 4 elements
+        MAX_VEC_SIZE = CUB_MIN(4, ITEMS_PER_THREAD),
+
+        // Vector size must be a power of two and an even divisor of the items per thread
+        VEC_SIZE = ((((MAX_VEC_SIZE - 1) & MAX_VEC_SIZE) == 0) && ((ITEMS_PER_THREAD % MAX_VEC_SIZE) == 0)) ?
+            MAX_VEC_SIZE :
+            1,
+
+        VECTORS_PER_THREAD = ITEMS_PER_THREAD / VEC_SIZE,
+    };
+
+    // Vector type
+    typedef typename VectorHelper<T, VEC_SIZE>::Type Vector;
+
+    // Alias local data (use raw_items array here which should get optimized away to prevent conservative PTXAS lmem spilling)
+    T raw_items[ITEMS_PER_THREAD];
+
+    // Direct-load using vector types
+    LoadBlocked<MODIFIER>(
+        linear_tid,
+        reinterpret_cast<Vector *>(block_ptr),
+        reinterpret_cast<Vector (&)[VECTORS_PER_THREAD]>(raw_items));
+
+    // Copy
+    #pragma unroll
+    for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+    {
+        items[ITEM] = raw_items[ITEM];
+    }
+}
+
+
+//@}  end member group
+
+/** @} */       // end group IoModule
+
+
+
+//-----------------------------------------------------------------------------
+// Generic BlockLoad abstraction
+//-----------------------------------------------------------------------------
+
+/**
+ * \brief cub::BlockLoadAlgorithm enumerates alternative algorithms for cub::BlockLoad to read a linear segment of data from memory into a blocked arrangement across a CUDA thread block.
+ */
+enum BlockLoadAlgorithm
+{
+    /**
+     * \par Overview
+     *
+     * A [<em>blocked arrangement</em>](index.html#sec5sec4) of data is read
+     * directly from memory.  The thread block reads items in a parallel "raking" fashion: thread<sub><em>i</em></sub>
+     * reads the <em>i</em><sup>th</sup> segment of consecutive elements.
+     *
+     * \par Performance Considerations
+     * - The utilization of memory transactions (coalescing) decreases as the
+     *   access stride between threads increases (i.e., the number items per thread).
+     */
+    BLOCK_LOAD_DIRECT,
+
+    /**
+     * \par Overview
+     *
+     * A [<em>blocked arrangement</em>](index.html#sec5sec4) of data is read directly
+     * from memory using CUDA's built-in vectorized loads as a coalescing optimization.
+     * The thread block reads items in a parallel "raking" fashion: thread<sub><em>i</em></sub> uses vector loads to
+     * read the <em>i</em><sup>th</sup> segment of consecutive elements.
+     *
+     * For example, <tt>ld.global.v4.s32</tt> instructions will be generated when \p T = \p int and \p ITEMS_PER_THREAD > 4.
+     *
+     * \par Performance Considerations
+     * - The utilization of memory transactions (coalescing) remains high until the the
+     *   access stride between threads (i.e., the number items per thread) exceeds the
+     *   maximum vector load width (typically 4 items or 64B, whichever is lower).
+     * - The following conditions will prevent vectorization and loading will fall back to cub::BLOCK_LOAD_DIRECT:
+     *   - \p ITEMS_PER_THREAD is odd
+     *   - The \p InputIteratorRA is not a simple pointer type
+     *   - The block input offset is not quadword-aligned
+     *   - The data type \p T is not a built-in primitive or CUDA vector type (e.g., \p short, \p int2, \p double, \p float2, etc.)
+     */
+    BLOCK_LOAD_VECTORIZE,
+
+    /**
+     * \par Overview
+     *
+     * A [<em>striped arrangement</em>](index.html#sec5sec4) of data is read
+     * directly from memory and then is locally transposed into a
+     * [<em>blocked arrangement</em>](index.html#sec5sec4). The thread block
+     * reads items in a parallel "strip-mining" fashion:
+     * thread<sub><em>i</em></sub> reads items having stride \p BLOCK_THREADS
+     * between them. cub::BlockExchange is then used to locally reorder the items
+     * into a [<em>blocked arrangement</em>](index.html#sec5sec4).
+     *
+     * \par Performance Considerations
+     * - The utilization of memory transactions (coalescing) remains high regardless
+     *   of items loaded per thread.
+     * - The local reordering incurs slightly longer latencies and throughput than the
+     *   direct cub::BLOCK_LOAD_DIRECT and cub::BLOCK_LOAD_VECTORIZE alternatives.
+     */
+    BLOCK_LOAD_TRANSPOSE,
+
+
+    /**
+     * \par Overview
+     *
+     * A [<em>warp-striped arrangement</em>](index.html#sec5sec4) of data is read
+     * directly from memory and then is locally transposed into a
+     * [<em>blocked arrangement</em>](index.html#sec5sec4). Each warp reads its own
+     * contiguous segment in a parallel "strip-mining" fashion: lane<sub><em>i</em></sub>
+     * reads items having stride \p WARP_THREADS between them. cub::BlockExchange
+     * is then used to locally reorder the items into a
+     * [<em>blocked arrangement</em>](index.html#sec5sec4).
+     *
+     * \par Usage Considerations
+     * - BLOCK_THREADS must be a multiple of WARP_THREADS
+     *
+     * \par Performance Considerations
+     * - The utilization of memory transactions (coalescing) remains high regardless
+     *   of items loaded per thread.
+     * - The local reordering incurs slightly longer latencies and throughput than the
+     *   direct cub::BLOCK_LOAD_DIRECT and cub::BLOCK_LOAD_VECTORIZE alternatives.
+     */
+    BLOCK_LOAD_WARP_TRANSPOSE,
+};
+
+
+/**
+ * \brief The BlockLoad class provides [<em>collective</em>](index.html#sec0) data movement methods for loading a linear segment of items from memory into a [<em>blocked arrangement</em>](index.html#sec5sec4) across a CUDA thread block.  ![](block_load_logo.png)
+ * \ingroup BlockModule
+ *
+ * \par Overview
+ * The BlockLoad class provides a single data movement abstraction that can be specialized
+ * to implement different cub::BlockLoadAlgorithm strategies.  This facilitates different
+ * performance policies for different architectures, data types, granularity sizes, etc.
+ *
+ * \par
+ * Optionally, BlockLoad can be specialized by different data movement strategies:
+ *   -# <b>cub::BLOCK_LOAD_DIRECT</b>.  A [<em>blocked arrangement</em>](index.html#sec5sec4)
+ *      of data is read directly from memory.  [More...](\ref cub::BlockLoadAlgorithm)
+ *   -# <b>cub::BLOCK_LOAD_VECTORIZE</b>.  A [<em>blocked arrangement</em>](index.html#sec5sec4)
+ *      of data is read directly from memory using CUDA's built-in vectorized loads as a
+ *      coalescing optimization.    [More...](\ref cub::BlockLoadAlgorithm)
+ *   -# <b>cub::BLOCK_LOAD_TRANSPOSE</b>.  A [<em>striped arrangement</em>](index.html#sec5sec4)
+ *      of data is read directly from memory and is then locally transposed into a
+ *      [<em>blocked arrangement</em>](index.html#sec5sec4).  [More...](\ref cub::BlockLoadAlgorithm)
+ *   -# <b>cub::BLOCK_LOAD_WARP_TRANSPOSE</b>.  A [<em>warp-striped arrangement</em>](index.html#sec5sec4)
+ *      of data is read directly from memory and is then locally transposed into a
+ *      [<em>blocked arrangement</em>](index.html#sec5sec4).  [More...](\ref cub::BlockLoadAlgorithm)
+ *
+ * \tparam InputIteratorRA      The input iterator type (may be a simple pointer type).
+ * \tparam BLOCK_THREADS        The thread block size in threads.
+ * \tparam ITEMS_PER_THREAD     The number of consecutive items partitioned onto each thread.
+ * \tparam ALGORITHM            <b>[optional]</b> cub::BlockLoadAlgorithm tuning policy.  default: cub::BLOCK_LOAD_DIRECT.
+ * \tparam MODIFIER             <b>[optional]</b> cub::PtxLoadModifier cache modifier.  default: cub::LOAD_DEFAULT.
+ * \tparam WARP_TIME_SLICING    <b>[optional]</b> For transposition-based cub::BlockLoadAlgorithm parameterizations that utilize shared memory: When \p true, only use enough shared memory for a single warp's worth of data, time-slicing the block-wide exchange over multiple synchronized rounds (default: false)
+ *
+ * \par A Simple Example
+ * \blockcollective{BlockLoad}
+ * \par
+ * The code snippet below illustrates the loading of a linear
+ * segment of 512 integers into a "blocked" arrangement across 128 threads where each
+ * thread owns 4 consecutive items.  The load is specialized for \p BLOCK_LOAD_WARP_TRANSPOSE,
+ * meaning memory references are efficiently coalesced using a warp-striped access
+ * pattern (after which items are locally reordered among threads).
+ * \par
+ * \code
+ * #include <cub/cub.cuh>
+ *
+ * __global__ void ExampleKernel(int *d_data, ...)
+ * {
+ *     // Specialize BlockLoad for 128 threads owning 4 integer items each
+ *     typedef cub::BlockLoad<int*, 128, 4, BLOCK_LOAD_WARP_TRANSPOSE> BlockLoad;
+ *
+ *     // Allocate shared memory for BlockLoad
+ *     __shared__ typename BlockLoad::TempStorage temp_storage;
+ *
+ *     // Load a segment of consecutive items that are blocked across threads
+ *     int thread_data[4];
+ *     BlockLoad(temp_storage).Load(d_data, thread_data);
+ *
+ * \endcode
+ * \par
+ * Suppose the input \p d_data is <tt>0, 1, 2, 3, 4, 5, ...</tt>.
+ * The set of \p thread_data across the block of threads in those threads will be
+ * <tt>{ [0,1,2,3], [4,5,6,7], ..., [508,509,510,511] }</tt>.
+ *
+ */
+template <
+    typename            InputIteratorRA,
+    int                 BLOCK_THREADS,
+    int                 ITEMS_PER_THREAD,
+    BlockLoadAlgorithm  ALGORITHM = BLOCK_LOAD_DIRECT,
+    PtxLoadModifier     MODIFIER = LOAD_DEFAULT,
+    bool                WARP_TIME_SLICING = false>
+class BlockLoad
+{
+private:
+
+    /******************************************************************************
+     * Constants and typed definitions
+     ******************************************************************************/
+
+    // Data type of input iterator
+    typedef typename std::iterator_traits<InputIteratorRA>::value_type T;
+
+
+    /******************************************************************************
+     * Algorithmic variants
+     ******************************************************************************/
+
+    /// Load helper
+    template <BlockLoadAlgorithm _POLICY, int DUMMY = 0>
+    struct LoadInternal;
+
+
+    /**
+     * BLOCK_LOAD_DIRECT specialization of load helper
+     */
+    template <int DUMMY>
+    struct LoadInternal<BLOCK_LOAD_DIRECT, DUMMY>
+    {
+        /// Shared memory storage layout type
+        typedef NullType TempStorage;
+
+        /// Linear thread-id
+        int linear_tid;
+
+        /// Constructor
+        __device__ __forceinline__ LoadInternal(
+            TempStorage &temp_storage,
+            int linear_tid)
+        :
+            linear_tid(linear_tid)
+        {}
+
+        /// Load a linear segment of items from memory
+        __device__ __forceinline__ void Load(
+            InputIteratorRA block_itr,                      ///< [in] The thread block's base input iterator for loading from
+            T               (&items)[ITEMS_PER_THREAD])     ///< [out] Data to load
+        {
+            LoadBlocked<MODIFIER>(linear_tid, block_itr, items);
+        }
+
+        /// Load a linear segment of items from memory, guarded by range
+        __device__ __forceinline__ void Load(
+            InputIteratorRA block_itr,                      ///< [in] The thread block's base input iterator for loading from
+            T               (&items)[ITEMS_PER_THREAD],     ///< [out] Data to load
+            int             valid_items)                    ///< [in] Number of valid items to load
+        {
+            LoadBlocked<MODIFIER>(linear_tid, block_itr, items, valid_items);
+        }
+
+        /// Load a linear segment of items from memory, guarded by range, with a fall-back assignment of out-of-bound elements
+        __device__ __forceinline__ void Load(
+            InputIteratorRA block_itr,                      ///< [in] The thread block's base input iterator for loading from
+            T               (&items)[ITEMS_PER_THREAD],     ///< [out] Data to load
+            int             valid_items,                    ///< [in] Number of valid items to load
+            T               oob_default)                    ///< [in] Default value to assign out-of-bound items
+        {
+            LoadBlocked<MODIFIER>(linear_tid, block_itr, items, valid_items, oob_default);
+        }
+
+    };
+
+
+    /**
+     * BLOCK_LOAD_VECTORIZE specialization of load helper
+     */
+    template <int DUMMY>
+    struct LoadInternal<BLOCK_LOAD_VECTORIZE, DUMMY>
+    {
+        /// Shared memory storage layout type
+        typedef NullType TempStorage;
+
+        /// Linear thread-id
+        int linear_tid;
+
+        /// Constructor
+        __device__ __forceinline__ LoadInternal(
+            TempStorage &temp_storage,
+            int linear_tid)
+        :
+            linear_tid(linear_tid)
+        {}
+
+        /// Load a linear segment of items from memory, specialized for native pointer types (attempts vectorization)
+        __device__ __forceinline__ void Load(
+            T               *block_ptr,                     ///< [in] The thread block's base input iterator for loading from
+            T               (&items)[ITEMS_PER_THREAD])     ///< [out] Data to load
+        {
+            LoadBlockedVectorized<MODIFIER>(linear_tid, block_ptr, items);
+        }
+
+        /// Load a linear segment of items from memory, specialized for opaque input iterators (skips vectorization)
+        template <
+            typename T,
+            typename _InputIteratorRA>
+        __device__ __forceinline__ void Load(
+            _InputIteratorRA    block_itr,                  ///< [in] The thread block's base input iterator for loading from
+            T                   (&items)[ITEMS_PER_THREAD]) ///< [out] Data to load
+        {
+            LoadBlocked<MODIFIER>(linear_tid, block_itr, items);
+        }
+
+        /// Load a linear segment of items from memory, guarded by range (skips vectorization)
+        __device__ __forceinline__ void Load(
+            InputIteratorRA block_itr,                      ///< [in] The thread block's base input iterator for loading from
+            T               (&items)[ITEMS_PER_THREAD],     ///< [out] Data to load
+            int             valid_items)                    ///< [in] Number of valid items to load
+        {
+            LoadBlocked<MODIFIER>(linear_tid, block_itr, items, valid_items);
+        }
+
+        /// Load a linear segment of items from memory, guarded by range, with a fall-back assignment of out-of-bound elements (skips vectorization)
+        __device__ __forceinline__ void Load(
+            InputIteratorRA block_itr,                      ///< [in] The thread block's base input iterator for loading from
+            T               (&items)[ITEMS_PER_THREAD],     ///< [out] Data to load
+            int             valid_items,                    ///< [in] Number of valid items to load
+            T               oob_default)                    ///< [in] Default value to assign out-of-bound items
+        {
+            LoadBlocked<MODIFIER>(linear_tid, block_itr, items, valid_items, oob_default);
+        }
+
+    };
+
+
+    /**
+     * BLOCK_LOAD_TRANSPOSE specialization of load helper
+     */
+    template <int DUMMY>
+    struct LoadInternal<BLOCK_LOAD_TRANSPOSE, DUMMY>
+    {
+        // BlockExchange utility type for keys
+        typedef BlockExchange<T, BLOCK_THREADS, ITEMS_PER_THREAD, WARP_TIME_SLICING> BlockExchange;
+
+        /// Shared memory storage layout type
+        typedef typename BlockExchange::TempStorage _TempStorage;
+
+        /// Alias wrapper allowing storage to be unioned
+        struct TempStorage : Uninitialized<_TempStorage> {};
+
+        /// Thread reference to shared storage
+        _TempStorage &temp_storage;
+
+        /// Linear thread-id
+        int linear_tid;
+
+        /// Constructor
+        __device__ __forceinline__ LoadInternal(
+            TempStorage &temp_storage,
+            int linear_tid)
+        :
+            temp_storage(temp_storage.Alias()),
+            linear_tid(linear_tid)
+        {}
+
+        /// Load a linear segment of items from memory
+        __device__ __forceinline__ void Load(
+            InputIteratorRA block_itr,                      ///< [in] The thread block's base input iterator for loading from
+            T               (&items)[ITEMS_PER_THREAD])     ///< [out] Data to load{
+        {
+            LoadStriped<MODIFIER, BLOCK_THREADS>(linear_tid, block_itr, items);
+            BlockExchange(temp_storage, linear_tid).StripedToBlocked(items);
+        }
+
+        /// Load a linear segment of items from memory, guarded by range
+        __device__ __forceinline__ void Load(
+            InputIteratorRA block_itr,                      ///< [in] The thread block's base input iterator for loading from
+            T               (&items)[ITEMS_PER_THREAD],     ///< [out] Data to load
+            int             valid_items)                    ///< [in] Number of valid items to load
+        {
+            LoadStriped<MODIFIER, BLOCK_THREADS>(linear_tid, block_itr, items, valid_items);
+            BlockExchange(temp_storage, linear_tid).StripedToBlocked(items);
+        }
+
+        /// Load a linear segment of items from memory, guarded by range, with a fall-back assignment of out-of-bound elements
+        __device__ __forceinline__ void Load(
+            InputIteratorRA block_itr,                      ///< [in] The thread block's base input iterator for loading from
+            T               (&items)[ITEMS_PER_THREAD],     ///< [out] Data to load
+            int             valid_items,                    ///< [in] Number of valid items to load
+            T               oob_default)                    ///< [in] Default value to assign out-of-bound items
+        {
+            LoadStriped<MODIFIER, BLOCK_THREADS>(linear_tid, block_itr, items, valid_items, oob_default);
+            BlockExchange(temp_storage, linear_tid).StripedToBlocked(items);
+        }
+
+    };
+
+
+    /**
+     * BLOCK_LOAD_WARP_TRANSPOSE specialization of load helper
+     */
+    template <int DUMMY>
+    struct LoadInternal<BLOCK_LOAD_WARP_TRANSPOSE, DUMMY>
+    {
+        enum
+        {
+            WARP_THREADS = PtxArchProps::WARP_THREADS
+        };
+
+        // Assert BLOCK_THREADS must be a multiple of WARP_THREADS
+        CUB_STATIC_ASSERT((BLOCK_THREADS % WARP_THREADS == 0), "BLOCK_THREADS must be a multiple of WARP_THREADS");
+
+        // BlockExchange utility type for keys
+        typedef BlockExchange<T, BLOCK_THREADS, ITEMS_PER_THREAD, WARP_TIME_SLICING> BlockExchange;
+
+        /// Shared memory storage layout type
+        typedef typename BlockExchange::TempStorage _TempStorage;
+
+        /// Alias wrapper allowing storage to be unioned
+        struct TempStorage : Uninitialized<_TempStorage> {};
+
+        /// Thread reference to shared storage
+        _TempStorage &temp_storage;
+
+        /// Linear thread-id
+        int linear_tid;
+
+        /// Constructor
+        __device__ __forceinline__ LoadInternal(
+            TempStorage &temp_storage,
+            int linear_tid)
+        :
+            temp_storage(temp_storage.Alias()),
+            linear_tid(linear_tid)
+        {}
+
+        /// Load a linear segment of items from memory
+        __device__ __forceinline__ void Load(
+            InputIteratorRA block_itr,                      ///< [in] The thread block's base input iterator for loading from
+            T               (&items)[ITEMS_PER_THREAD])     ///< [out] Data to load{
+        {
+            LoadWarpStriped<MODIFIER>(linear_tid, block_itr, items);
+            BlockExchange(temp_storage, linear_tid).WarpStripedToBlocked(items);
+        }
+
+        /// Load a linear segment of items from memory, guarded by range
+        __device__ __forceinline__ void Load(
+            InputIteratorRA block_itr,                      ///< [in] The thread block's base input iterator for loading from
+            T               (&items)[ITEMS_PER_THREAD],     ///< [out] Data to load
+            int             valid_items)                    ///< [in] Number of valid items to load
+        {
+            LoadWarpStriped<MODIFIER>(linear_tid, block_itr, items, valid_items);
+            BlockExchange(temp_storage, linear_tid).WarpStripedToBlocked(items);
+        }
+
+
+        /// Load a linear segment of items from memory, guarded by range, with a fall-back assignment of out-of-bound elements
+        __device__ __forceinline__ void Load(
+            InputIteratorRA block_itr,                      ///< [in] The thread block's base input iterator for loading from
+            T               (&items)[ITEMS_PER_THREAD],     ///< [out] Data to load
+            int             valid_items,                    ///< [in] Number of valid items to load
+            T               oob_default)                    ///< [in] Default value to assign out-of-bound items
+        {
+            LoadWarpStriped<MODIFIER>(linear_tid, block_itr, items, valid_items, oob_default);
+            BlockExchange(temp_storage, linear_tid).WarpStripedToBlocked(items);
+        }
+    };
+
+
+    /******************************************************************************
+     * Type definitions
+     ******************************************************************************/
+
+    /// Internal load implementation to use
+    typedef LoadInternal<ALGORITHM> InternalLoad;
+
+
+    /// Shared memory storage layout type
+    typedef typename InternalLoad::TempStorage _TempStorage;
+
+
+    /******************************************************************************
+     * Utility methods
+     ******************************************************************************/
+
+    /// Internal storage allocator
+    __device__ __forceinline__ _TempStorage& PrivateStorage()
+    {
+        __shared__ _TempStorage private_storage;
+        return private_storage;
+    }
+
+
+    /******************************************************************************
+     * Thread fields
+     ******************************************************************************/
+
+    /// Thread reference to shared storage
+    _TempStorage &temp_storage;
+
+    /// Linear thread-id
+    int linear_tid;
+
+public:
+
+    /// \smemstorage{BlockLoad}
+    struct TempStorage : Uninitialized<_TempStorage> {};
+
+
+    /******************************************************************//**
+     * \name Collective constructors
+     *********************************************************************/
+    //@{
+
+    /**
+     * \brief Collective constructor for 1D thread blocks using a private static allocation of shared memory as temporary storage.  Threads are identified using <tt>threadIdx.x</tt>.
+     */
+    __device__ __forceinline__ BlockLoad()
+    :
+        temp_storage(PrivateStorage()),
+        linear_tid(threadIdx.x)
+    {}
+
+
+    /**
+     * \brief Collective constructor for 1D thread blocks using the specified memory allocation as temporary storage.  Threads are identified using <tt>threadIdx.x</tt>.
+     */
+    __device__ __forceinline__ BlockLoad(
+        TempStorage &temp_storage)             ///< [in] Reference to memory allocation having layout type TempStorage
+    :
+        temp_storage(temp_storage.Alias()),
+        linear_tid(threadIdx.x)
+    {}
+
+
+    /**
+     * \brief Collective constructor using a private static allocation of shared memory as temporary storage.  Each thread is identified using the supplied linear thread identifier
+     */
+    __device__ __forceinline__ BlockLoad(
+        int linear_tid)                        ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
+    :
+        temp_storage(PrivateStorage()),
+        linear_tid(linear_tid)
+    {}
+
+
+    /**
+     * \brief Collective constructor using the specified memory allocation as temporary storage.  Each thread is identified using the supplied linear thread identifier.
+     */
+    __device__ __forceinline__ BlockLoad(
+        TempStorage &temp_storage,             ///< [in] Reference to memory allocation having layout type TempStorage
+        int linear_tid)                        ///< [in] <b>[optional]</b> A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
+    :
+        temp_storage(temp_storage.Alias()),
+        linear_tid(linear_tid)
+    {}
+
+
+
+    //@}  end member group
+    /******************************************************************//**
+     * \name Data movement
+     *********************************************************************/
+    //@{
+
+
+    /**
+     * \brief Load a linear segment of items from memory.
+     *
+     * \blocked
+     *
+     * The code snippet below illustrates the loading of a linear
+     * segment of 512 integers into a "blocked" arrangement across 128 threads where each
+     * thread owns 4 consecutive items.  The load is specialized for \p BLOCK_LOAD_WARP_TRANSPOSE,
+     * meaning memory references are efficiently coalesced using a warp-striped access
+     * pattern (after which items are locally reordered among threads).
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(int *d_data, ...)
+     * {
+     *     // Specialize BlockLoad for 128 threads owning 4 integer items each
+     *     typedef cub::BlockLoad<int*, 128, 4, BLOCK_LOAD_WARP_TRANSPOSE> BlockLoad;
+     *
+     *     // Allocate shared memory for BlockLoad
+     *     __shared__ typename BlockLoad::TempStorage temp_storage;
+     *
+     *     // Load a segment of consecutive items that are blocked across threads
+     *     int thread_data[4];
+     *     BlockLoad(temp_storage).Load(d_data, thread_data);
+     *
+     * \endcode
+     * \par
+     * Suppose the input \p d_data is <tt>0, 1, 2, 3, 4, 5, ...</tt>.
+     * The set of \p thread_data across the block of threads in those threads will be
+     * <tt>{ [0,1,2,3], [4,5,6,7], ..., [508,509,510,511] }</tt>.
+     *
+     */
+    __device__ __forceinline__ void Load(
+        InputIteratorRA block_itr,                  ///< [in] The thread block's base input iterator for loading from
+        T               (&items)[ITEMS_PER_THREAD]) ///< [out] Data to load
+    {
+        InternalLoad(temp_storage, linear_tid).Load(block_itr, items);
+    }
+
+
+    /**
+     * \brief Load a linear segment of items from memory, guarded by range.
+     *
+     * \blocked
+     *
+     * The code snippet below illustrates the guarded loading of a linear
+     * segment of 512 integers into a "blocked" arrangement across 128 threads where each
+     * thread owns 4 consecutive items.  The load is specialized for \p BLOCK_LOAD_WARP_TRANSPOSE,
+     * meaning memory references are efficiently coalesced using a warp-striped access
+     * pattern (after which items are locally reordered among threads).
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(int *d_data, int valid_items, ...)
+     * {
+     *     // Specialize BlockLoad for 128 threads owning 4 integer items each
+     *     typedef cub::BlockLoad<int*, 128, 4, BLOCK_LOAD_WARP_TRANSPOSE> BlockLoad;
+     *
+     *     // Allocate shared memory for BlockLoad
+     *     __shared__ typename BlockLoad::TempStorage temp_storage;
+     *
+     *     // Load a segment of consecutive items that are blocked across threads
+     *     int thread_data[4];
+     *     BlockLoad(temp_storage).Load(d_data, thread_data, valid_items);
+     *
+     * \endcode
+     * \par
+     * Suppose the input \p d_data is <tt>0, 1, 2, 3, 4, 5, 6...</tt> and \p valid_items is \p 5.
+     * The set of \p thread_data across the block of threads in those threads will be
+     * <tt>{ [0,1,2,3], [4,?,?,?], ..., [?,?,?,?] }</tt>, with only the first two threads
+     * being unmasked to load portions of valid data (and other items remaining unassigned).
+     *
+     */
+    __device__ __forceinline__ void Load(
+        InputIteratorRA block_itr,                  ///< [in] The thread block's base input iterator for loading from
+        T               (&items)[ITEMS_PER_THREAD], ///< [out] Data to load
+        int             valid_items)                ///< [in] Number of valid items to load
+    {
+        InternalLoad(temp_storage, linear_tid).Load(block_itr, items, valid_items);
+    }
+
+
+    /**
+     * \brief Load a linear segment of items from memory, guarded by range, with a fall-back assignment of out-of-bound elements
+     *
+     * \blocked
+     *
+     * The code snippet below illustrates the guarded loading of a linear
+     * segment of 512 integers into a "blocked" arrangement across 128 threads where each
+     * thread owns 4 consecutive items.  The load is specialized for \p BLOCK_LOAD_WARP_TRANSPOSE,
+     * meaning memory references are efficiently coalesced using a warp-striped access
+     * pattern (after which items are locally reordered among threads).
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(int *d_data, int valid_items, ...)
+     * {
+     *     // Specialize BlockLoad for 128 threads owning 4 integer items each
+     *     typedef cub::BlockLoad<int*, 128, 4, BLOCK_LOAD_WARP_TRANSPOSE> BlockLoad;
+     *
+     *     // Allocate shared memory for BlockLoad
+     *     __shared__ typename BlockLoad::TempStorage temp_storage;
+     *
+     *     // Load a segment of consecutive items that are blocked across threads
+     *     int thread_data[4];
+     *     BlockLoad(temp_storage).Load(d_data, thread_data, valid_items, -1);
+     *
+     * \endcode
+     * \par
+     * Suppose the input \p d_data is <tt>0, 1, 2, 3, 4, 5, 6...</tt>,
+     * \p valid_items is \p 5, and the out-of-bounds default is \p -1.
+     * The set of \p thread_data across the block of threads in those threads will be
+     * <tt>{ [0,1,2,3], [4,-1,-1,-1], ..., [-1,-1,-1,-1] }</tt>, with only the first two threads
+     * being unmasked to load portions of valid data (and other items are assigned \p -1)
+     *
+     */
+    __device__ __forceinline__ void Load(
+        InputIteratorRA block_itr,                  ///< [in] The thread block's base input iterator for loading from
+        T               (&items)[ITEMS_PER_THREAD], ///< [out] Data to load
+        int             valid_items,                ///< [in] Number of valid items to load
+        T               oob_default)                ///< [in] Default value to assign out-of-bound items
+    {
+        InternalLoad(temp_storage, linear_tid).Load(block_itr, items, valid_items, oob_default);
+    }
+
+
+    //@}  end member group
+
+};
+
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
+
diff --git a/lib/kokkos/TPL/cub/block/block_radix_rank.cuh b/lib/kokkos/TPL/cub/block/block_radix_rank.cuh
new file mode 100755
index 0000000000..149a62c65f
--- /dev/null
+++ b/lib/kokkos/TPL/cub/block/block_radix_rank.cuh
@@ -0,0 +1,479 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * cub::BlockRadixRank provides operations for ranking unsigned integer types within a CUDA threadblock
+ */
+
+#pragma once
+
+#include "../util_arch.cuh"
+#include "../util_type.cuh"
+#include "../thread/thread_reduce.cuh"
+#include "../thread/thread_scan.cuh"
+#include "../block/block_scan.cuh"
+#include "../util_namespace.cuh"
+
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+/**
+ * \brief BlockRadixRank provides operations for ranking unsigned integer types within a CUDA threadblock.
+ * \ingroup BlockModule
+ *
+ * \par Overview
+ * Blah...
+ *
+ * \tparam BLOCK_THREADS        The thread block size in threads
+ * \tparam RADIX_BITS           <b>[optional]</b> The number of radix bits per digit place (default: 5 bits)
+ * \tparam MEMOIZE_OUTER_SCAN   <b>[optional]</b> Whether or not to buffer outer raking scan partials to incur fewer shared memory reads at the expense of higher register pressure (default: true for architectures SM35 and newer, false otherwise).  See BlockScanAlgorithm::BLOCK_SCAN_RAKING_MEMOIZE for more details.
+ * \tparam INNER_SCAN_ALGORITHM <b>[optional]</b> The cub::BlockScanAlgorithm algorithm to use (default: cub::BLOCK_SCAN_WARP_SCANS)
+ * \tparam SMEM_CONFIG          <b>[optional]</b> Shared memory bank mode (default: \p cudaSharedMemBankSizeFourByte)
+ *
+ * \par Usage Considerations
+ * - Keys must be in a form suitable for radix ranking (i.e., unsigned bits).
+ * - Assumes a [<em>blocked arrangement</em>](index.html#sec5sec4) of elements across threads
+ * - \smemreuse{BlockRadixRank::TempStorage}
+ *
+ * \par Performance Considerations
+ *
+ * \par Algorithm
+ * These parallel radix ranking variants have <em>O</em>(<em>n</em>) work complexity and are implemented in XXX phases:
+ * -# blah
+ * -# blah
+ *
+ * \par Examples
+ * \par
+ * - <b>Example 1:</b> Simple radix rank of 32-bit integer keys
+ *      \code
+ *      #include <cub/cub.cuh>
+ *
+ *      template <int BLOCK_THREADS>
+ *      __global__ void ExampleKernel(...)
+ *      {
+ *
+ *      \endcode
+ */
+template <
+    int                     BLOCK_THREADS,
+    int                     RADIX_BITS,
+    bool                    MEMOIZE_OUTER_SCAN      = (CUB_PTX_ARCH >= 350) ? true : false,
+    BlockScanAlgorithm      INNER_SCAN_ALGORITHM    = BLOCK_SCAN_WARP_SCANS,
+    cudaSharedMemConfig     SMEM_CONFIG             = cudaSharedMemBankSizeFourByte>
+class BlockRadixRank
+{
+private:
+
+    /******************************************************************************
+     * Type definitions and constants
+     ******************************************************************************/
+
+    // Integer type for digit counters (to be packed into words of type PackedCounters)
+    typedef unsigned short DigitCounter;
+
+    // Integer type for packing DigitCounters into columns of shared memory banks
+    typedef typename If<(SMEM_CONFIG == cudaSharedMemBankSizeEightByte),
+        unsigned long long,
+        unsigned int>::Type PackedCounter;
+
+    enum
+    {
+        RADIX_DIGITS                 = 1 << RADIX_BITS,
+
+        LOG_WARP_THREADS             = PtxArchProps::LOG_WARP_THREADS,
+        WARP_THREADS                 = 1 << LOG_WARP_THREADS,
+        WARPS                        = (BLOCK_THREADS + WARP_THREADS - 1) / WARP_THREADS,
+
+        BYTES_PER_COUNTER            = sizeof(DigitCounter),
+        LOG_BYTES_PER_COUNTER        = Log2<BYTES_PER_COUNTER>::VALUE,
+
+        PACKING_RATIO                = sizeof(PackedCounter) / sizeof(DigitCounter),
+        LOG_PACKING_RATIO            = Log2<PACKING_RATIO>::VALUE,
+
+        LOG_COUNTER_LANES            = CUB_MAX((RADIX_BITS - LOG_PACKING_RATIO), 0),                // Always at least one lane
+        COUNTER_LANES                = 1 << LOG_COUNTER_LANES,
+
+        // The number of packed counters per thread (plus one for padding)
+        RAKING_SEGMENT               = COUNTER_LANES + 1,
+
+        LOG_SMEM_BANKS               = PtxArchProps::LOG_SMEM_BANKS,
+        SMEM_BANKS                   = 1 << LOG_SMEM_BANKS,
+    };
+
+
+    /// BlockScan type
+    typedef BlockScan<PackedCounter, BLOCK_THREADS, INNER_SCAN_ALGORITHM> BlockScan;
+
+
+    /// Shared memory storage layout type for BlockRadixRank
+    struct _TempStorage
+    {
+        // Storage for scanning local ranks
+        typename BlockScan::TempStorage block_scan;
+
+        union
+        {
+            DigitCounter            digit_counters[COUNTER_LANES + 1][BLOCK_THREADS][PACKING_RATIO];
+            PackedCounter           raking_grid[BLOCK_THREADS][RAKING_SEGMENT];
+        };
+    };
+
+
+    /******************************************************************************
+     * Thread fields
+     ******************************************************************************/
+
+    /// Shared storage reference
+    _TempStorage &temp_storage;
+
+    /// Linear thread-id
+    int linear_tid;
+
+    /// Copy of raking segment, promoted to registers
+    PackedCounter cached_segment[RAKING_SEGMENT];
+
+
+    /******************************************************************************
+     * Templated iteration
+     ******************************************************************************/
+
+    // General template iteration
+    template <int COUNT, int MAX>
+    struct Iterate
+    {
+        /**
+         * Decode keys.  Decodes the radix digit from the current digit place
+         * and increments the thread's corresponding counter in shared
+         * memory for that digit.
+         *
+         * Saves both (1) the prior value of that counter (the key's
+         * thread-local exclusive prefix sum for that digit), and (2) the shared
+         * memory offset of the counter (for later use).
+         */
+        template <typename UnsignedBits, int KEYS_PER_THREAD>
+        static __device__ __forceinline__ void DecodeKeys(
+            BlockRadixRank  &cta,                                   // BlockRadixRank instance
+            UnsignedBits    (&keys)[KEYS_PER_THREAD],               // Key to decode
+            DigitCounter    (&thread_prefixes)[KEYS_PER_THREAD],    // Prefix counter value (out parameter)
+            DigitCounter*   (&digit_counters)[KEYS_PER_THREAD],     // Counter smem offset (out parameter)
+            int             current_bit)                            // The least-significant bit position of the current digit to extract
+        {
+            // Add in sub-counter offset
+            UnsignedBits sub_counter = BFE(keys[COUNT], current_bit + LOG_COUNTER_LANES, LOG_PACKING_RATIO);
+
+            // Add in row offset
+            UnsignedBits row_offset = BFE(keys[COUNT], current_bit, LOG_COUNTER_LANES);
+
+            // Pointer to smem digit counter
+            digit_counters[COUNT] = &cta.temp_storage.digit_counters[row_offset][cta.linear_tid][sub_counter];
+
+            // Load thread-exclusive prefix
+            thread_prefixes[COUNT] = *digit_counters[COUNT];
+
+            // Store inclusive prefix
+            *digit_counters[COUNT] = thread_prefixes[COUNT] + 1;
+
+            // Iterate next key
+            Iterate<COUNT + 1, MAX>::DecodeKeys(cta, keys, thread_prefixes, digit_counters, current_bit);
+        }
+
+
+        // Termination
+        template <int KEYS_PER_THREAD>
+        static __device__ __forceinline__ void UpdateRanks(
+            int             (&ranks)[KEYS_PER_THREAD],              // Local ranks (out parameter)
+            DigitCounter    (&thread_prefixes)[KEYS_PER_THREAD],    // Prefix counter value
+            DigitCounter*   (&digit_counters)[KEYS_PER_THREAD])     // Counter smem offset
+        {
+            // Add in threadblock exclusive prefix
+            ranks[COUNT] = thread_prefixes[COUNT] + *digit_counters[COUNT];
+
+            // Iterate next key
+            Iterate<COUNT + 1, MAX>::UpdateRanks(ranks, thread_prefixes, digit_counters);
+        }
+    };
+
+
+    // Termination
+    template <int MAX>
+    struct Iterate<MAX, MAX>
+    {
+        // DecodeKeys
+        template <typename UnsignedBits, int KEYS_PER_THREAD>
+        static __device__ __forceinline__ void DecodeKeys(
+            BlockRadixRank  &cta,
+            UnsignedBits    (&keys)[KEYS_PER_THREAD],
+            DigitCounter    (&thread_prefixes)[KEYS_PER_THREAD],
+            DigitCounter*   (&digit_counters)[KEYS_PER_THREAD],
+            int             current_bit) {}
+
+
+        // UpdateRanks
+        template <int KEYS_PER_THREAD>
+        static __device__ __forceinline__ void UpdateRanks(
+            int             (&ranks)[KEYS_PER_THREAD],
+            DigitCounter    (&thread_prefixes)[KEYS_PER_THREAD],
+            DigitCounter    *(&digit_counters)[KEYS_PER_THREAD]) {}
+    };
+
+
+    /******************************************************************************
+     * Utility methods
+     ******************************************************************************/
+
+    /**
+     * Internal storage allocator
+     */
+    __device__ __forceinline__ _TempStorage& PrivateStorage()
+    {
+        __shared__ _TempStorage private_storage;
+        return private_storage;
+    }
+
+
+    /**
+     * Performs upsweep raking reduction, returning the aggregate
+     */
+    __device__ __forceinline__ PackedCounter Upsweep()
+    {
+        PackedCounter *smem_raking_ptr = temp_storage.raking_grid[linear_tid];
+        PackedCounter *raking_ptr;
+
+        if (MEMOIZE_OUTER_SCAN)
+        {
+            // Copy data into registers
+            #pragma unroll
+            for (int i = 0; i < RAKING_SEGMENT; i++)
+            {
+                cached_segment[i] = smem_raking_ptr[i];
+            }
+            raking_ptr = cached_segment;
+        }
+        else
+        {
+            raking_ptr = smem_raking_ptr;
+        }
+
+        return ThreadReduce<RAKING_SEGMENT>(raking_ptr, Sum());
+    }
+
+
+    /// Performs exclusive downsweep raking scan
+    __device__ __forceinline__ void ExclusiveDownsweep(
+        PackedCounter raking_partial)
+    {
+        PackedCounter *smem_raking_ptr = temp_storage.raking_grid[linear_tid];
+
+        PackedCounter *raking_ptr = (MEMOIZE_OUTER_SCAN) ?
+            cached_segment :
+            smem_raking_ptr;
+
+        // Exclusive raking downsweep scan
+        ThreadScanExclusive<RAKING_SEGMENT>(raking_ptr, raking_ptr, Sum(), raking_partial);
+
+        if (MEMOIZE_OUTER_SCAN)
+        {
+            // Copy data back to smem
+            #pragma unroll
+            for (int i = 0; i < RAKING_SEGMENT; i++)
+            {
+                smem_raking_ptr[i] = cached_segment[i];
+            }
+        }
+    }
+
+
+    /**
+     * Reset shared memory digit counters
+     */
+    __device__ __forceinline__ void ResetCounters()
+    {
+        // Reset shared memory digit counters
+        #pragma unroll
+        for (int LANE = 0; LANE < COUNTER_LANES + 1; LANE++)
+        {
+            *((PackedCounter*) temp_storage.digit_counters[LANE][linear_tid]) = 0;
+        }
+    }
+
+
+    /**
+     * Scan shared memory digit counters.
+     */
+    __device__ __forceinline__ void ScanCounters()
+    {
+        // Upsweep scan
+        PackedCounter raking_partial = Upsweep();
+
+        // Compute inclusive sum
+        PackedCounter inclusive_partial;
+        PackedCounter packed_aggregate;
+        BlockScan(temp_storage.block_scan, linear_tid).InclusiveSum(raking_partial, inclusive_partial, packed_aggregate);
+
+        // Propagate totals in packed fields
+        #pragma unroll
+        for (int PACKED = 1; PACKED < PACKING_RATIO; PACKED++)
+        {
+            inclusive_partial += packed_aggregate << (sizeof(DigitCounter) * 8 * PACKED);
+        }
+
+        // Downsweep scan with exclusive partial
+        PackedCounter exclusive_partial = inclusive_partial - raking_partial;
+        ExclusiveDownsweep(exclusive_partial);
+    }
+
+public:
+
+    /// \smemstorage{BlockScan}
+    struct TempStorage : Uninitialized<_TempStorage> {};
+
+
+    /******************************************************************//**
+     * \name Collective constructors
+     *********************************************************************/
+    //@{
+
+    /**
+     * \brief Collective constructor for 1D thread blocks using a private static allocation of shared memory as temporary storage.  Threads are identified using <tt>threadIdx.x</tt>.
+     */
+    __device__ __forceinline__ BlockRadixRank()
+    :
+        temp_storage(PrivateStorage()),
+        linear_tid(threadIdx.x)
+    {}
+
+
+    /**
+     * \brief Collective constructor for 1D thread blocks using the specified memory allocation as temporary storage.  Threads are identified using <tt>threadIdx.x</tt>.
+     */
+    __device__ __forceinline__ BlockRadixRank(
+        TempStorage &temp_storage)             ///< [in] Reference to memory allocation having layout type TempStorage
+    :
+        temp_storage(temp_storage.Alias()),
+        linear_tid(threadIdx.x)
+    {}
+
+
+    /**
+     * \brief Collective constructor using a private static allocation of shared memory as temporary storage.  Each thread is identified using the supplied linear thread identifier
+     */
+    __device__ __forceinline__ BlockRadixRank(
+        int linear_tid)                        ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
+    :
+        temp_storage(PrivateStorage()),
+        linear_tid(linear_tid)
+    {}
+
+
+    /**
+     * \brief Collective constructor using the specified memory allocation as temporary storage.  Each thread is identified using the supplied linear thread identifier.
+     */
+    __device__ __forceinline__ BlockRadixRank(
+        TempStorage &temp_storage,             ///< [in] Reference to memory allocation having layout type TempStorage
+        int linear_tid)                        ///< [in] <b>[optional]</b> A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
+    :
+        temp_storage(temp_storage.Alias()),
+        linear_tid(linear_tid)
+    {}
+
+
+
+    //@}  end member group
+    /******************************************************************//**
+     * \name Raking
+     *********************************************************************/
+    //@{
+
+    /**
+     * \brief Rank keys.
+     */
+    template <
+        typename        UnsignedBits,
+        int             KEYS_PER_THREAD>
+    __device__ __forceinline__ void RankKeys(
+        UnsignedBits    (&keys)[KEYS_PER_THREAD],           ///< [in] Keys for this tile
+        int             (&ranks)[KEYS_PER_THREAD],          ///< [out] For each key, the local rank within the tile
+        int             current_bit)                        ///< [in] The least-significant bit position of the current digit to extract
+    {
+        DigitCounter    thread_prefixes[KEYS_PER_THREAD];   // For each key, the count of previous keys in this tile having the same digit
+        DigitCounter*   digit_counters[KEYS_PER_THREAD];    // For each key, the byte-offset of its corresponding digit counter in smem
+
+        // Reset shared memory digit counters
+        ResetCounters();
+
+        // Decode keys and update digit counters
+        Iterate<0, KEYS_PER_THREAD>::DecodeKeys(*this, keys, thread_prefixes, digit_counters, current_bit);
+
+        __syncthreads();
+
+        // Scan shared memory counters
+        ScanCounters();
+
+        __syncthreads();
+
+        // Extract the local ranks of each key
+        Iterate<0, KEYS_PER_THREAD>::UpdateRanks(ranks, thread_prefixes, digit_counters);
+    }
+
+
+    /**
+     * \brief Rank keys.  For the lower \p RADIX_DIGITS threads, digit counts for each digit are provided for the corresponding thread.
+     */
+    template <
+        typename        UnsignedBits,
+        int             KEYS_PER_THREAD>
+    __device__ __forceinline__ void RankKeys(
+        UnsignedBits    (&keys)[KEYS_PER_THREAD],           ///< [in] Keys for this tile
+        int             (&ranks)[KEYS_PER_THREAD],          ///< [out] For each key, the local rank within the tile (out parameter)
+        int             current_bit,                        ///< [in] The least-significant bit position of the current digit to extract
+        int             &inclusive_digit_prefix)            ///< [out] The incluisve prefix sum for the digit threadIdx.x
+    {
+        // Rank keys
+        RankKeys(keys, ranks, current_bit);
+
+        // Get the inclusive and exclusive digit totals corresponding to the calling thread.
+        if ((BLOCK_THREADS == RADIX_DIGITS) || (linear_tid < RADIX_DIGITS))
+        {
+            // Obtain ex/inclusive digit counts.  (Unfortunately these all reside in the
+            // first counter column, resulting in unavoidable bank conflicts.)
+            int counter_lane = (linear_tid & (COUNTER_LANES - 1));
+            int sub_counter = linear_tid >> (LOG_COUNTER_LANES);
+            inclusive_digit_prefix = temp_storage.digit_counters[counter_lane + 1][0][sub_counter];
+        }
+    }
+};
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
+
+
diff --git a/lib/kokkos/TPL/cub/block/block_radix_sort.cuh b/lib/kokkos/TPL/cub/block/block_radix_sort.cuh
new file mode 100755
index 0000000000..873d401266
--- /dev/null
+++ b/lib/kokkos/TPL/cub/block/block_radix_sort.cuh
@@ -0,0 +1,608 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * The cub::BlockRadixSort class provides [<em>collective</em>](index.html#sec0) methods for radix sorting of items partitioned across a CUDA thread block.
+ */
+
+
+#pragma once
+
+#include "../util_namespace.cuh"
+#include "../util_arch.cuh"
+#include "../util_type.cuh"
+#include "block_exchange.cuh"
+#include "block_radix_rank.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+/**
+ * \brief The cub::BlockRadixSort class provides [<em>collective</em>](index.html#sec0) methods for sorting items partitioned across a CUDA thread block using a radix sorting method.  ![](sorting_logo.png)
+ * \ingroup BlockModule
+ *
+ * \par Overview
+ * The [<em>radix sorting method</em>](http://en.wikipedia.org/wiki/Radix_sort) arranges
+ * items into ascending order.  It relies upon a positional representation for
+ * keys, i.e., each key is comprised of an ordered sequence of symbols (e.g., digits,
+ * characters, etc.) specified from least-significant to most-significant.  For a
+ * given input sequence of keys and a set of rules specifying a total ordering
+ * of the symbolic alphabet, the radix sorting method produces a lexicographic
+ * ordering of those keys.
+ *
+ * \par
+ * BlockRadixSort can sort all of the built-in C++ numeric primitive types, e.g.:
+ * <tt>unsigned char</tt>, \p int, \p double, etc.  Within each key, the implementation treats fixed-length
+ * bit-sequences of \p RADIX_BITS as radix digit places.  Although the direct radix sorting
+ * method can only be applied to unsigned integral types, BlockRadixSort
+ * is able to sort signed and floating-point types via simple bit-wise transformations
+ * that ensure lexicographic key ordering.
+ *
+ * \tparam Key                  Key type
+ * \tparam BLOCK_THREADS        The thread block size in threads
+ * \tparam ITEMS_PER_THREAD     The number of items per thread
+ * \tparam Value                <b>[optional]</b> Value type (default: cub::NullType)
+ * \tparam RADIX_BITS           <b>[optional]</b> The number of radix bits per digit place (default: 4 bits)
+ * \tparam MEMOIZE_OUTER_SCAN   <b>[optional]</b> Whether or not to buffer outer raking scan partials to incur fewer shared memory reads at the expense of higher register pressure (default: true for architectures SM35 and newer, false otherwise).
+ * \tparam INNER_SCAN_ALGORITHM <b>[optional]</b> The cub::BlockScanAlgorithm algorithm to use (default: cub::BLOCK_SCAN_WARP_SCANS)
+ * \tparam SMEM_CONFIG          <b>[optional]</b> Shared memory bank mode (default: \p cudaSharedMemBankSizeFourByte)
+ *
+ * \par A Simple Example
+ * \blockcollective{BlockRadixSort}
+ * \par
+ * The code snippet below illustrates a sort of 512 integer keys that
+ * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
+ * where each thread owns 4 consecutive items.
+ * \par
+ * \code
+ * #include <cub/cub.cuh>
+ *
+ * __global__ void ExampleKernel(...)
+ * {
+ *     // Specialize BlockRadixSort for 128 threads owning 4 integer items each
+ *     typedef cub::BlockRadixSort<int, 128, 4> BlockRadixSort;
+ *
+ *     // Allocate shared memory for BlockRadixSort
+ *     __shared__ typename BlockRadixSort::TempStorage temp_storage;
+ *
+ *     // Obtain a segment of consecutive items that are blocked across threads
+ *     int thread_keys[4];
+ *     ...
+ *
+ *     // Collectively sort the keys
+ *     BlockRadixSort(temp_storage).Sort(thread_keys);
+ *
+ *     ...
+ * \endcode
+ * \par
+ * Suppose the set of input \p thread_keys across the block of threads is
+ * <tt>{ [0,511,1,510], [2,509,3,508], [4,507,5,506], ..., [254,257,255,256] }</tt>.  The
+ * corresponding output \p thread_keys in those threads will be
+ * <tt>{ [0,1,2,3], [4,5,6,7], [8,9,10,11], ..., [508,509,510,511] }</tt>.
+ *
+ */
+template <
+    typename                Key,
+    int                     BLOCK_THREADS,
+    int                     ITEMS_PER_THREAD,
+    typename                Value                   = NullType,
+    int                     RADIX_BITS              = 4,
+    bool                    MEMOIZE_OUTER_SCAN      = (CUB_PTX_ARCH >= 350) ? true : false,
+    BlockScanAlgorithm      INNER_SCAN_ALGORITHM    = BLOCK_SCAN_WARP_SCANS,
+    cudaSharedMemConfig     SMEM_CONFIG             = cudaSharedMemBankSizeFourByte>
+class BlockRadixSort
+{
+private:
+
+    /******************************************************************************
+     * Constants and type definitions
+     ******************************************************************************/
+
+    // Key traits and unsigned bits type
+    typedef NumericTraits<Key>                  KeyTraits;
+    typedef typename KeyTraits::UnsignedBits    UnsignedBits;
+
+    /// BlockRadixRank utility type
+    typedef BlockRadixRank<BLOCK_THREADS, RADIX_BITS, MEMOIZE_OUTER_SCAN, INNER_SCAN_ALGORITHM, SMEM_CONFIG> BlockRadixRank;
+
+    /// BlockExchange utility type for keys
+    typedef BlockExchange<Key, BLOCK_THREADS, ITEMS_PER_THREAD> BlockExchangeKeys;
+
+    /// BlockExchange utility type for values
+    typedef BlockExchange<Value, BLOCK_THREADS, ITEMS_PER_THREAD> BlockExchangeValues;
+
+    /// Shared memory storage layout type
+    struct _TempStorage
+    {
+        union
+        {
+            typename BlockRadixRank::TempStorage          ranking_storage;
+            typename BlockExchangeKeys::TempStorage        exchange_keys;
+            typename BlockExchangeValues::TempStorage      exchange_values;
+        };
+    };
+
+    /******************************************************************************
+     * Utility methods
+     ******************************************************************************/
+
+    /// Internal storage allocator
+    __device__ __forceinline__ _TempStorage& PrivateStorage()
+    {
+        __shared__ _TempStorage private_storage;
+        return private_storage;
+    }
+
+
+    /******************************************************************************
+     * Thread fields
+     ******************************************************************************/
+
+    /// Shared storage reference
+    _TempStorage &temp_storage;
+
+    /// Linear thread-id
+    int linear_tid;
+
+
+public:
+
+    /// \smemstorage{BlockScan}
+    struct TempStorage : Uninitialized<_TempStorage> {};
+
+
+    /******************************************************************//**
+     * \name Collective constructors
+     *********************************************************************/
+    //@{
+
+    /**
+     * \brief Collective constructor for 1D thread blocks using a private static allocation of shared memory as temporary storage.  Threads are identified using <tt>threadIdx.x</tt>.
+     */
+    __device__ __forceinline__ BlockRadixSort()
+    :
+        temp_storage(PrivateStorage()),
+        linear_tid(threadIdx.x)
+    {}
+
+
+    /**
+     * \brief Collective constructor for 1D thread blocks using the specified memory allocation as temporary storage.  Threads are identified using <tt>threadIdx.x</tt>.
+     */
+    __device__ __forceinline__ BlockRadixSort(
+        TempStorage &temp_storage)             ///< [in] Reference to memory allocation having layout type TempStorage
+    :
+        temp_storage(temp_storage.Alias()),
+        linear_tid(threadIdx.x)
+    {}
+
+
+    /**
+     * \brief Collective constructor using a private static allocation of shared memory as temporary storage.  Each thread is identified using the supplied linear thread identifier
+     */
+    __device__ __forceinline__ BlockRadixSort(
+        int linear_tid)                        ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
+    :
+        temp_storage(PrivateStorage()),
+        linear_tid(linear_tid)
+    {}
+
+
+    /**
+     * \brief Collective constructor using the specified memory allocation as temporary storage.  Each thread is identified using the supplied linear thread identifier.
+     */
+    __device__ __forceinline__ BlockRadixSort(
+        TempStorage &temp_storage,             ///< [in] Reference to memory allocation having layout type TempStorage
+        int linear_tid)                        ///< [in] <b>[optional]</b> A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
+    :
+        temp_storage(temp_storage.Alias()),
+        linear_tid(linear_tid)
+    {}
+
+
+
+    //@}  end member group
+    /******************************************************************//**
+     * \name Sorting (blocked arrangements)
+     *********************************************************************/
+    //@{
+
+    /**
+     * \brief Performs a block-wide radix sort over a [<em>blocked arrangement</em>](index.html#sec5sec4) of keys.
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates a sort of 512 integer keys that
+     * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
+     * where each thread owns 4 consecutive keys.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize BlockRadixSort for 128 threads owning 4 integer keys each
+     *     typedef cub::BlockRadixSort<int, 128, 4> BlockRadixSort;
+     *
+     *     // Allocate shared memory for BlockRadixSort
+     *     __shared__ typename BlockRadixSort::TempStorage temp_storage;
+     *
+     *     // Obtain a segment of consecutive items that are blocked across threads
+     *     int thread_keys[4];
+     *     ...
+     *
+     *     // Collectively sort the keys
+     *     BlockRadixSort(temp_storage).Sort(thread_keys);
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_keys across the block of threads is
+     * <tt>{ [0,511,1,510], [2,509,3,508], [4,507,5,506], ..., [254,257,255,256] }</tt>.
+     * The corresponding output \p thread_keys in those threads will be
+     * <tt>{ [0,1,2,3], [4,5,6,7], [8,9,10,11], ..., [508,509,510,511] }</tt>.
+     */
+    __device__ __forceinline__ void Sort(
+        Key     (&keys)[ITEMS_PER_THREAD],          ///< [in-out] Keys to sort
+        int     begin_bit   = 0,                    ///< [in] <b>[optional]</b> The beginning (least-significant) bit index needed for key comparison
+        int     end_bit     = sizeof(Key) * 8)      ///< [in] <b>[optional]</b> The past-the-end (most-significant) bit index needed for key comparison
+    {
+        UnsignedBits (&unsigned_keys)[ITEMS_PER_THREAD] =
+            reinterpret_cast<UnsignedBits (&)[ITEMS_PER_THREAD]>(keys);
+
+        // Twiddle bits if necessary
+        #pragma unroll
+        for (int KEY = 0; KEY < ITEMS_PER_THREAD; KEY++)
+        {
+            unsigned_keys[KEY] = KeyTraits::TwiddleIn(unsigned_keys[KEY]);
+        }
+
+        // Radix sorting passes
+        while (true)
+        {
+            // Rank the blocked keys
+            int ranks[ITEMS_PER_THREAD];
+            BlockRadixRank(temp_storage.ranking_storage, linear_tid).RankKeys(unsigned_keys, ranks, begin_bit);
+            begin_bit += RADIX_BITS;
+
+            __syncthreads();
+
+            // Exchange keys through shared memory in blocked arrangement
+            BlockExchangeKeys(temp_storage.exchange_keys, linear_tid).ScatterToBlocked(keys, ranks);
+
+            // Quit if done
+            if (begin_bit >= end_bit) break;
+
+            __syncthreads();
+        }
+
+        // Untwiddle bits if necessary
+        #pragma unroll
+        for (int KEY = 0; KEY < ITEMS_PER_THREAD; KEY++)
+        {
+            unsigned_keys[KEY] = KeyTraits::TwiddleOut(unsigned_keys[KEY]);
+        }
+    }
+
+
+    /**
+     * \brief Performs a block-wide radix sort across a [<em>blocked arrangement</em>](index.html#sec5sec4) of keys and values.
+     *
+     * BlockRadixSort can only accommodate one associated tile of values. To "truck along"
+     * more than one tile of values, simply perform a key-value sort of the keys paired
+     * with a temporary value array that enumerates the key indices.  The reordered indices
+     * can then be used as a gather-vector for exchanging other associated tile data through
+     * shared memory.
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates a sort of 512 integer keys and values that
+     * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
+     * where each thread owns 4 consecutive pairs.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize BlockRadixSort for 128 threads owning 4 integer keys and values each
+     *     typedef cub::BlockRadixSort<int, 128, 4, int> BlockRadixSort;
+     *
+     *     // Allocate shared memory for BlockRadixSort
+     *     __shared__ typename BlockRadixSort::TempStorage temp_storage;
+     *
+     *     // Obtain a segment of consecutive items that are blocked across threads
+     *     int thread_keys[4];
+     *     int thread_values[4];
+     *     ...
+     *
+     *     // Collectively sort the keys and values among block threads
+     *     BlockRadixSort(temp_storage).Sort(thread_keys, thread_values);
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_keys across the block of threads is
+     * <tt>{ [0,511,1,510], [2,509,3,508], [4,507,5,506], ..., [254,257,255,256] }</tt>.  The
+     * corresponding output \p thread_keys in those threads will be
+     * <tt>{ [0,1,2,3], [4,5,6,7], [8,9,10,11], ..., [508,509,510,511] }</tt>.
+     *
+     */
+    __device__ __forceinline__ void Sort(
+        Key     (&keys)[ITEMS_PER_THREAD],          ///< [in-out] Keys to sort
+        Value   (&values)[ITEMS_PER_THREAD],        ///< [in-out] Values to sort
+        int     begin_bit   = 0,                    ///< [in] <b>[optional]</b> The beginning (least-significant) bit index needed for key comparison
+        int     end_bit     = sizeof(Key) * 8)      ///< [in] <b>[optional]</b> The past-the-end (most-significant) bit index needed for key comparison
+    {
+        UnsignedBits (&unsigned_keys)[ITEMS_PER_THREAD] =
+            reinterpret_cast<UnsignedBits (&)[ITEMS_PER_THREAD]>(keys);
+
+        // Twiddle bits if necessary
+        #pragma unroll
+        for (int KEY = 0; KEY < ITEMS_PER_THREAD; KEY++)
+        {
+            unsigned_keys[KEY] = KeyTraits::TwiddleIn(unsigned_keys[KEY]);
+        }
+
+        // Radix sorting passes
+        while (true)
+        {
+            // Rank the blocked keys
+            int ranks[ITEMS_PER_THREAD];
+            BlockRadixRank(temp_storage.ranking_storage, linear_tid).RankKeys(unsigned_keys, ranks, begin_bit);
+            begin_bit += RADIX_BITS;
+
+            __syncthreads();
+
+            // Exchange keys through shared memory in blocked arrangement
+            BlockExchangeKeys(temp_storage.exchange_keys, linear_tid).ScatterToBlocked(keys, ranks);
+
+            __syncthreads();
+
+            // Exchange values through shared memory in blocked arrangement
+            BlockExchangeValues(temp_storage.exchange_values, linear_tid).ScatterToBlocked(values, ranks);
+
+            // Quit if done
+            if (begin_bit >= end_bit) break;
+
+            __syncthreads();
+        }
+
+        // Untwiddle bits if necessary
+        #pragma unroll
+        for (int KEY = 0; KEY < ITEMS_PER_THREAD; KEY++)
+        {
+            unsigned_keys[KEY] = KeyTraits::TwiddleOut(unsigned_keys[KEY]);
+        }
+    }
+
+
+    //@}  end member group
+    /******************************************************************//**
+     * \name Sorting (blocked arrangement -> striped arrangement)
+     *********************************************************************/
+    //@{
+
+
+    /**
+     * \brief Performs a radix sort across a [<em>blocked arrangement</em>](index.html#sec5sec4) of keys, leaving them in a [<em>striped arrangement</em>](index.html#sec5sec4).
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates a sort of 512 integer keys that
+     * are initially partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
+     * where each thread owns 4 consecutive keys.  The final partitioning is striped.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize BlockRadixSort for 128 threads owning 4 integer keys each
+     *     typedef cub::BlockRadixSort<int, 128, 4> BlockRadixSort;
+     *
+     *     // Allocate shared memory for BlockRadixSort
+     *     __shared__ typename BlockRadixSort::TempStorage temp_storage;
+     *
+     *     // Obtain a segment of consecutive items that are blocked across threads
+     *     int thread_keys[4];
+     *     ...
+     *
+     *     // Collectively sort the keys
+     *     BlockRadixSort(temp_storage).SortBlockedToStriped(thread_keys);
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_keys across the block of threads is
+     * <tt>{ [0,511,1,510], [2,509,3,508], [4,507,5,506], ..., [254,257,255,256] }</tt>.  The
+     * corresponding output \p thread_keys in those threads will be
+     * <tt>{ [0,128,256,384], [1,129,257,385], [2,130,258,386], ..., [127,255,383,511] }</tt>.
+     *
+     */
+    __device__ __forceinline__ void SortBlockedToStriped(
+        Key     (&keys)[ITEMS_PER_THREAD],          ///< [in-out] Keys to sort
+        int     begin_bit   = 0,                    ///< [in] <b>[optional]</b> The beginning (least-significant) bit index needed for key comparison
+        int     end_bit     = sizeof(Key) * 8)      ///< [in] <b>[optional]</b> The past-the-end (most-significant) bit index needed for key comparison
+    {
+        UnsignedBits (&unsigned_keys)[ITEMS_PER_THREAD] =
+            reinterpret_cast<UnsignedBits (&)[ITEMS_PER_THREAD]>(keys);
+
+        // Twiddle bits if necessary
+        #pragma unroll
+        for (int KEY = 0; KEY < ITEMS_PER_THREAD; KEY++)
+        {
+            unsigned_keys[KEY] = KeyTraits::TwiddleIn(unsigned_keys[KEY]);
+        }
+
+        // Radix sorting passes
+        while (true)
+        {
+            // Rank the blocked keys
+            int ranks[ITEMS_PER_THREAD];
+            BlockRadixRank(temp_storage.ranking_storage, linear_tid).RankKeys(unsigned_keys, ranks, begin_bit);
+            begin_bit += RADIX_BITS;
+
+            __syncthreads();
+
+            // Check if this is the last pass
+            if (begin_bit >= end_bit)
+            {
+                // Last pass exchanges keys through shared memory in striped arrangement
+                BlockExchangeKeys(temp_storage.exchange_keys, linear_tid).ScatterToStriped(keys, ranks);
+
+                // Quit
+                break;
+            }
+
+            // Exchange keys through shared memory in blocked arrangement
+            BlockExchangeKeys(temp_storage.exchange_keys, linear_tid).ScatterToBlocked(keys, ranks);
+
+            __syncthreads();
+        }
+
+        // Untwiddle bits if necessary
+        #pragma unroll
+        for (int KEY = 0; KEY < ITEMS_PER_THREAD; KEY++)
+        {
+            unsigned_keys[KEY] = KeyTraits::TwiddleOut(unsigned_keys[KEY]);
+        }
+    }
+
+
+    /**
+     * \brief Performs a radix sort across a [<em>blocked arrangement</em>](index.html#sec5sec4) of keys and values, leaving them in a [<em>striped arrangement</em>](index.html#sec5sec4).
+     *
+     * BlockRadixSort can only accommodate one associated tile of values. To "truck along"
+     * more than one tile of values, simply perform a key-value sort of the keys paired
+     * with a temporary value array that enumerates the key indices.  The reordered indices
+     * can then be used as a gather-vector for exchanging other associated tile data through
+     * shared memory.
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates a sort of 512 integer keys and values that
+     * are initially partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
+     * where each thread owns 4 consecutive pairs.  The final partitioning is striped.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize BlockRadixSort for 128 threads owning 4 integer keys and values each
+     *     typedef cub::BlockRadixSort<int, 128, 4, int> BlockRadixSort;
+     *
+     *     // Allocate shared memory for BlockRadixSort
+     *     __shared__ typename BlockRadixSort::TempStorage temp_storage;
+     *
+     *     // Obtain a segment of consecutive items that are blocked across threads
+     *     int thread_keys[4];
+     *     int thread_values[4];
+     *     ...
+     *
+     *     // Collectively sort the keys and values among block threads
+     *     BlockRadixSort(temp_storage).SortBlockedToStriped(thread_keys, thread_values);
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_keys across the block of threads is
+     * <tt>{ [0,511,1,510], [2,509,3,508], [4,507,5,506], ..., [254,257,255,256] }</tt>.  The
+     * corresponding output \p thread_keys in those threads will be
+     * <tt>{ [0,128,256,384], [1,129,257,385], [2,130,258,386], ..., [127,255,383,511] }</tt>.
+     *
+     */
+    __device__ __forceinline__ void SortBlockedToStriped(
+        Key     (&keys)[ITEMS_PER_THREAD],          ///< [in-out] Keys to sort
+        Value   (&values)[ITEMS_PER_THREAD],        ///< [in-out] Values to sort
+        int     begin_bit   = 0,                    ///< [in] <b>[optional]</b> The beginning (least-significant) bit index needed for key comparison
+        int     end_bit     = sizeof(Key) * 8)      ///< [in] <b>[optional]</b> The past-the-end (most-significant) bit index needed for key comparison
+    {
+        UnsignedBits (&unsigned_keys)[ITEMS_PER_THREAD] =
+            reinterpret_cast<UnsignedBits (&)[ITEMS_PER_THREAD]>(keys);
+
+        // Twiddle bits if necessary
+        #pragma unroll
+        for (int KEY = 0; KEY < ITEMS_PER_THREAD; KEY++)
+        {
+            unsigned_keys[KEY] = KeyTraits::TwiddleIn(unsigned_keys[KEY]);
+        }
+
+        // Radix sorting passes
+        while (true)
+        {
+            // Rank the blocked keys
+            int ranks[ITEMS_PER_THREAD];
+            BlockRadixRank(temp_storage.ranking_storage, linear_tid).RankKeys(unsigned_keys, ranks, begin_bit);
+            begin_bit += RADIX_BITS;
+
+            __syncthreads();
+
+            // Check if this is the last pass
+            if (begin_bit >= end_bit)
+            {
+                // Last pass exchanges keys through shared memory in striped arrangement
+                BlockExchangeKeys(temp_storage.exchange_keys, linear_tid).ScatterToStriped(keys, ranks);
+
+                __syncthreads();
+
+                // Last pass exchanges through shared memory in striped arrangement
+                BlockExchangeValues(temp_storage.exchange_values, linear_tid).ScatterToStriped(values, ranks);
+
+                // Quit
+                break;
+            }
+
+            // Exchange keys through shared memory in blocked arrangement
+            BlockExchangeKeys(temp_storage.exchange_keys, linear_tid).ScatterToBlocked(keys, ranks);
+
+            __syncthreads();
+
+            // Exchange values through shared memory in blocked arrangement
+            BlockExchangeValues(temp_storage.exchange_values, linear_tid).ScatterToBlocked(values, ranks);
+
+            __syncthreads();
+        }
+
+        // Untwiddle bits if necessary
+        #pragma unroll
+        for (int KEY = 0; KEY < ITEMS_PER_THREAD; KEY++)
+        {
+            unsigned_keys[KEY] = KeyTraits::TwiddleOut(unsigned_keys[KEY]);
+        }
+    }
+
+
+    //@}  end member group
+
+};
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
+
diff --git a/lib/kokkos/TPL/cub/block/block_raking_layout.cuh b/lib/kokkos/TPL/cub/block/block_raking_layout.cuh
new file mode 100755
index 0000000000..878a786cd9
--- /dev/null
+++ b/lib/kokkos/TPL/cub/block/block_raking_layout.cuh
@@ -0,0 +1,145 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * cub::BlockRakingLayout provides a conflict-free shared memory layout abstraction for warp-raking across thread block data.
+ */
+
+
+#pragma once
+
+#include "../util_macro.cuh"
+#include "../util_arch.cuh"
+#include "../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+/**
+ * \brief BlockRakingLayout provides a conflict-free shared memory layout abstraction for raking across thread block data.    ![](raking.png)
+ * \ingroup BlockModule
+ *
+ * \par Overview
+ * This type facilitates a shared memory usage pattern where a block of CUDA
+ * threads places elements into shared memory and then reduces the active
+ * parallelism to one "raking" warp of threads for serially aggregating consecutive
+ * sequences of shared items.  Padding is inserted to eliminate bank conflicts
+ * (for most data types).
+ *
+ * \tparam T                    The data type to be exchanged.
+ * \tparam BLOCK_THREADS        The thread block size in threads.
+ * \tparam BLOCK_STRIPS         When strip-mining, the number of threadblock-strips per tile
+ */
+template <
+    typename    T,
+    int         BLOCK_THREADS,
+    int         BLOCK_STRIPS = 1>
+struct BlockRakingLayout
+{
+    //---------------------------------------------------------------------
+    // Constants and typedefs
+    //---------------------------------------------------------------------
+
+    enum
+    {
+        /// The total number of elements that need to be cooperatively reduced
+        SHARED_ELEMENTS =
+            BLOCK_THREADS * BLOCK_STRIPS,
+
+        /// Maximum number of warp-synchronous raking threads
+        MAX_RAKING_THREADS =
+            CUB_MIN(BLOCK_THREADS, PtxArchProps::WARP_THREADS),
+
+        /// Number of raking elements per warp-synchronous raking thread (rounded up)
+        SEGMENT_LENGTH =
+            (SHARED_ELEMENTS + MAX_RAKING_THREADS - 1) / MAX_RAKING_THREADS,
+
+        /// Never use a raking thread that will have no valid data (e.g., when BLOCK_THREADS is 62 and SEGMENT_LENGTH is 2, we should only use 31 raking threads)
+        RAKING_THREADS =
+            (SHARED_ELEMENTS + SEGMENT_LENGTH - 1) / SEGMENT_LENGTH,
+
+        /// Pad each segment length with one element if it evenly divides the number of banks
+        SEGMENT_PADDING =
+            (PtxArchProps::SMEM_BANKS % SEGMENT_LENGTH == 0) ? 1 : 0,
+
+        /// Total number of elements in the raking grid
+        GRID_ELEMENTS =
+            RAKING_THREADS * (SEGMENT_LENGTH + SEGMENT_PADDING),
+
+        /// Whether or not we need bounds checking during raking (the number of reduction elements is not a multiple of the warp size)
+        UNGUARDED =
+            (SHARED_ELEMENTS % RAKING_THREADS == 0),
+    };
+
+
+    /**
+     * \brief Shared memory storage type
+     */
+    typedef T TempStorage[BlockRakingLayout::GRID_ELEMENTS];
+
+
+    /**
+     * \brief Returns the location for the calling thread to place data into the grid
+     */
+    static __device__ __forceinline__ T* PlacementPtr(
+        TempStorage &temp_storage,
+        int linear_tid,
+        int block_strip = 0)
+    {
+        // Offset for partial
+        unsigned int offset = (block_strip * BLOCK_THREADS) + linear_tid;
+
+        // Add in one padding element for every segment
+        if (SEGMENT_PADDING > 0)
+        {
+            offset += offset / SEGMENT_LENGTH;
+        }
+
+        // Incorporating a block of padding partials every shared memory segment
+        return temp_storage + offset;
+    }
+
+
+    /**
+     * \brief Returns the location for the calling thread to begin sequential raking
+     */
+    static __device__ __forceinline__ T* RakingPtr(
+        TempStorage &temp_storage,
+        int linear_tid)
+    {
+        return temp_storage + (linear_tid * (SEGMENT_LENGTH + SEGMENT_PADDING));
+    }
+};
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
+
diff --git a/lib/kokkos/TPL/cub/block/block_reduce.cuh b/lib/kokkos/TPL/cub/block/block_reduce.cuh
new file mode 100755
index 0000000000..ffdff73775
--- /dev/null
+++ b/lib/kokkos/TPL/cub/block/block_reduce.cuh
@@ -0,0 +1,563 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * The cub::BlockReduce class provides [<em>collective</em>](index.html#sec0) methods for computing a parallel reduction of items partitioned across a CUDA thread block.
+ */
+
+#pragma once
+
+#include "specializations/block_reduce_raking.cuh"
+#include "specializations/block_reduce_warp_reductions.cuh"
+#include "../util_type.cuh"
+#include "../thread/thread_operators.cuh"
+#include "../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+
+/******************************************************************************
+ * Algorithmic variants
+ ******************************************************************************/
+
+/**
+ * BlockReduceAlgorithm enumerates alternative algorithms for parallel
+ * reduction across a CUDA threadblock.
+ */
+enum BlockReduceAlgorithm
+{
+
+    /**
+     * \par Overview
+     * An efficient "raking" reduction algorithm.  Execution is comprised of
+     * three phases:
+     * -# Upsweep sequential reduction in registers (if threads contribute more
+     *    than one input each).  Each thread then places the partial reduction
+     *    of its item(s) into shared memory.
+     * -# Upsweep sequential reduction in shared memory.  Threads within a
+     *    single warp rake across segments of shared partial reductions.
+     * -# A warp-synchronous Kogge-Stone style reduction within the raking warp.
+     *
+     * \par
+     * \image html block_reduce.png
+     * <div class="centercaption">\p BLOCK_REDUCE_RAKING data flow for a hypothetical 16-thread threadblock and 4-thread raking warp.</div>
+     *
+     * \par Performance Considerations
+     * - Although this variant may suffer longer turnaround latencies when the
+     *   GPU is under-occupied, it can often provide higher overall throughput
+     *   across the GPU when suitably occupied.
+     */
+    BLOCK_REDUCE_RAKING,
+
+
+    /**
+     * \par Overview
+     * A quick "tiled warp-reductions" reduction algorithm.  Execution is
+     * comprised of four phases:
+     * -# Upsweep sequential reduction in registers (if threads contribute more
+     *    than one input each).  Each thread then places the partial reduction
+     *    of its item(s) into shared memory.
+     * -# Compute a shallow, but inefficient warp-synchronous Kogge-Stone style
+     *    reduction within each warp.
+     * -# A propagation phase where the warp reduction outputs in each warp are
+     *    updated with the aggregate from each preceding warp.
+     *
+     * \par
+     * \image html block_scan_warpscans.png
+     * <div class="centercaption">\p BLOCK_REDUCE_WARP_REDUCTIONS data flow for a hypothetical 16-thread threadblock and 4-thread raking warp.</div>
+     *
+     * \par Performance Considerations
+     * - Although this variant may suffer lower overall throughput across the
+     *   GPU because due to a heavy reliance on inefficient warp-reductions, it
+     *   can often provide lower turnaround latencies when the GPU is
+     *   under-occupied.
+     */
+    BLOCK_REDUCE_WARP_REDUCTIONS,
+};
+
+
+/******************************************************************************
+ * Block reduce
+ ******************************************************************************/
+
+/**
+ * \brief The BlockReduce class provides [<em>collective</em>](index.html#sec0) methods for computing a parallel reduction of items partitioned across a CUDA thread block. ![](reduce_logo.png)
+ * \ingroup BlockModule
+ *
+ * \par Overview
+ * A <a href="http://en.wikipedia.org/wiki/Reduce_(higher-order_function)"><em>reduction</em></a> (or <em>fold</em>)
+ * uses a binary combining operator to compute a single aggregate from a list of input elements.
+ *
+ * \par
+ * Optionally, BlockReduce can be specialized by algorithm to accommodate different latency/throughput workload profiles:
+ *   -# <b>cub::BLOCK_REDUCE_RAKING</b>.  An efficient "raking" reduction algorithm. [More...](\ref cub::BlockReduceAlgorithm)
+ *   -# <b>cub::BLOCK_REDUCE_WARP_REDUCTIONS</b>.  A quick "tiled warp-reductions" reduction algorithm. [More...](\ref cub::BlockReduceAlgorithm)
+ *
+ * \tparam T                Data type being reduced
+ * \tparam BLOCK_THREADS    The thread block size in threads
+ * \tparam ALGORITHM        <b>[optional]</b> cub::BlockReduceAlgorithm enumerator specifying the underlying algorithm to use (default: cub::BLOCK_REDUCE_RAKING)
+ *
+ * \par Performance Considerations
+ * - Very efficient (only one synchronization barrier).
+ * - Zero bank conflicts for most types.
+ * - Computation is slightly more efficient (i.e., having lower instruction overhead) for:
+ *   - Summation (<b><em>vs.</em></b> generic reduction)
+ *   - \p BLOCK_THREADS is a multiple of the architecture's warp size
+ *   - Every thread has a valid input (i.e., full <b><em>vs.</em></b> partial-tiles)
+ * - See cub::BlockReduceAlgorithm for performance details regarding algorithmic alternatives
+ *
+ * \par A Simple Example
+ * \blockcollective{BlockReduce}
+ * \par
+ * The code snippet below illustrates a sum reduction of 512 integer items that
+ * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
+ * where each thread owns 4 consecutive items.
+ * \par
+ * \code
+ * #include <cub/cub.cuh>
+ *
+ * __global__ void ExampleKernel(...)
+ * {
+ *     // Specialize BlockReduce for 128 threads on type int
+ *     typedef cub::BlockReduce<int, 128> BlockReduce;
+ *
+ *     // Allocate shared memory for BlockReduce
+ *     __shared__ typename BlockReduce::TempStorage temp_storage;
+ *
+ *     // Obtain a segment of consecutive items that are blocked across threads
+ *     int thread_data[4];
+ *     ...
+ *
+ *     // Compute the block-wide sum for thread0
+ *     int aggregate = BlockReduce(temp_storage).Sum(thread_data);
+ *
+ * \endcode
+ *
+ */
+template <
+    typename                T,
+    int                     BLOCK_THREADS,
+    BlockReduceAlgorithm    ALGORITHM = BLOCK_REDUCE_RAKING>
+class BlockReduce
+{
+private:
+
+    /******************************************************************************
+     * Constants and typedefs
+     ******************************************************************************/
+
+    /// Internal specialization.
+    typedef typename If<(ALGORITHM == BLOCK_REDUCE_WARP_REDUCTIONS),
+        BlockReduceWarpReductions<T, BLOCK_THREADS>,
+        BlockReduceRaking<T, BLOCK_THREADS> >::Type InternalBlockReduce;
+
+    /// Shared memory storage layout type for BlockReduce
+    typedef typename InternalBlockReduce::TempStorage _TempStorage;
+
+
+    /******************************************************************************
+     * Utility methods
+     ******************************************************************************/
+
+    /// Internal storage allocator
+    __device__ __forceinline__ _TempStorage& PrivateStorage()
+    {
+        __shared__ _TempStorage private_storage;
+        return private_storage;
+    }
+
+
+    /******************************************************************************
+     * Thread fields
+     ******************************************************************************/
+
+    /// Shared storage reference
+    _TempStorage &temp_storage;
+
+    /// Linear thread-id
+    int linear_tid;
+
+
+public:
+
+    /// \smemstorage{BlockReduce}
+    struct TempStorage : Uninitialized<_TempStorage> {};
+
+
+    /******************************************************************//**
+     * \name Collective constructors
+     *********************************************************************/
+    //@{
+
+    /**
+     * \brief Collective constructor for 1D thread blocks using a private static allocation of shared memory as temporary storage.  Threads are identified using <tt>threadIdx.x</tt>.
+     */
+    __device__ __forceinline__ BlockReduce()
+    :
+        temp_storage(PrivateStorage()),
+        linear_tid(threadIdx.x)
+    {}
+
+
+    /**
+     * \brief Collective constructor for 1D thread blocks using the specified memory allocation as temporary storage.  Threads are identified using <tt>threadIdx.x</tt>.
+     */
+    __device__ __forceinline__ BlockReduce(
+        TempStorage &temp_storage)             ///< [in] Reference to memory allocation having layout type TempStorage
+    :
+        temp_storage(temp_storage.Alias()),
+        linear_tid(threadIdx.x)
+    {}
+
+
+    /**
+     * \brief Collective constructor using a private static allocation of shared memory as temporary storage.  Each thread is identified using the supplied linear thread identifier
+     */
+    __device__ __forceinline__ BlockReduce(
+        int linear_tid)                        ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
+    :
+        temp_storage(PrivateStorage()),
+        linear_tid(linear_tid)
+    {}
+
+
+    /**
+     * \brief Collective constructor using the specified memory allocation as temporary storage.  Each thread is identified using the supplied linear thread identifier.
+     */
+    __device__ __forceinline__ BlockReduce(
+        TempStorage &temp_storage,             ///< [in] Reference to memory allocation having layout type TempStorage
+        int linear_tid)                        ///< [in] <b>[optional]</b> A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
+    :
+        temp_storage(temp_storage.Alias()),
+        linear_tid(linear_tid)
+    {}
+
+
+
+    //@}  end member group
+    /******************************************************************//**
+     * \name Generic reductions
+     *********************************************************************/
+    //@{
+
+
+    /**
+     * \brief Computes a block-wide reduction for thread<sub>0</sub> using the specified binary reduction functor.  Each thread contributes one input element.
+     *
+     * The return value is undefined in threads other than thread<sub>0</sub>.
+     *
+     * Supports non-commutative reduction operators.
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates a max reduction of 128 integer items that
+     * are partitioned across 128 threads.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize BlockReduce for 128 threads on type int
+     *     typedef cub::BlockReduce<int, 128> BlockReduce;
+     *
+     *     // Allocate shared memory for BlockReduce
+     *     __shared__ typename BlockReduce::TempStorage temp_storage;
+     *
+     *     // Each thread obtains an input item
+     *     int thread_data;
+     *     ...
+     *
+     *     // Compute the block-wide max for thread0
+     *     int aggregate = BlockReduce(temp_storage).Reduce(thread_data, cub::Max());
+     *
+     * \endcode
+     *
+     * \tparam ReductionOp          <b>[inferred]</b> Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     */
+    template <typename ReductionOp>
+    __device__ __forceinline__ T Reduce(
+        T               input,                      ///< [in] Calling thread's input
+        ReductionOp     reduction_op)               ///< [in] Binary reduction operator
+    {
+        return InternalBlockReduce(temp_storage, linear_tid).template Reduce<true>(input, BLOCK_THREADS, reduction_op);
+    }
+
+
+    /**
+     * \brief Computes a block-wide reduction for thread<sub>0</sub> using the specified binary reduction functor.  Each thread contributes an array of consecutive input elements.
+     *
+     * The return value is undefined in threads other than thread<sub>0</sub>.
+     *
+     * Supports non-commutative reduction operators.
+     *
+     * \blocked
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates a max reduction of 512 integer items that
+     * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
+     * where each thread owns 4 consecutive items.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize BlockReduce for 128 threads on type int
+     *     typedef cub::BlockReduce<int, 128> BlockReduce;
+     *
+     *     // Allocate shared memory for BlockReduce
+     *     __shared__ typename BlockReduce::TempStorage temp_storage;
+     *
+     *     // Obtain a segment of consecutive items that are blocked across threads
+     *     int thread_data[4];
+     *     ...
+     *
+     *     // Compute the block-wide max for thread0
+     *     int aggregate = BlockReduce(temp_storage).Reduce(thread_data, cub::Max());
+     *
+     * \endcode
+     *
+     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
+     * \tparam ReductionOp          <b>[inferred]</b> Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     */
+    template <
+        int ITEMS_PER_THREAD,
+        typename ReductionOp>
+    __device__ __forceinline__ T Reduce(
+        T               (&inputs)[ITEMS_PER_THREAD],    ///< [in] Calling thread's input segment
+        ReductionOp     reduction_op)                   ///< [in] Binary reduction operator
+    {
+        // Reduce partials
+        T partial = ThreadReduce(inputs, reduction_op);
+        return Reduce(partial, reduction_op);
+    }
+
+
+    /**
+     * \brief Computes a block-wide reduction for thread<sub>0</sub> using the specified binary reduction functor.  The first \p num_valid threads each contribute one input element.
+     *
+     * The return value is undefined in threads other than thread<sub>0</sub>.
+     *
+     * Supports non-commutative reduction operators.
+     *
+     * \blocked
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates a max reduction of a partially-full tile of integer items that
+     * are partitioned across 128 threads.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(int num_valid, ...)
+     * {
+     *     // Specialize BlockReduce for 128 threads on type int
+     *     typedef cub::BlockReduce<int, 128> BlockReduce;
+     *
+     *     // Allocate shared memory for BlockReduce
+     *     __shared__ typename BlockReduce::TempStorage temp_storage;
+     *
+     *     // Each thread obtains an input item
+     *     int thread_data;
+     *     if (threadIdx.x < num_valid) thread_data = ...
+     *
+     *     // Compute the block-wide max for thread0
+     *     int aggregate = BlockReduce(temp_storage).Reduce(thread_data, cub::Max(), num_valid);
+     *
+     * \endcode
+     *
+     * \tparam ReductionOp          <b>[inferred]</b> Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     */
+    template <typename ReductionOp>
+    __device__ __forceinline__ T Reduce(
+        T                   input,                  ///< [in] Calling thread's input
+        ReductionOp         reduction_op,           ///< [in] Binary reduction operator
+        int                 num_valid)              ///< [in] Number of threads containing valid elements (may be less than BLOCK_THREADS)
+    {
+        // Determine if we scan skip bounds checking
+        if (num_valid >= BLOCK_THREADS)
+        {
+            return InternalBlockReduce(temp_storage, linear_tid).template Reduce<true>(input, num_valid, reduction_op);
+        }
+        else
+        {
+            return InternalBlockReduce(temp_storage, linear_tid).template Reduce<false>(input, num_valid, reduction_op);
+        }
+    }
+
+
+    //@}  end member group
+    /******************************************************************//**
+     * \name Summation reductions
+     *********************************************************************/
+    //@{
+
+
+    /**
+     * \brief Computes a block-wide reduction for thread<sub>0</sub> using addition (+) as the reduction operator.  Each thread contributes one input element.
+     *
+     * The return value is undefined in threads other than thread<sub>0</sub>.
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates a sum reduction of 128 integer items that
+     * are partitioned across 128 threads.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize BlockReduce for 128 threads on type int
+     *     typedef cub::BlockReduce<int, 128> BlockReduce;
+     *
+     *     // Allocate shared memory for BlockReduce
+     *     __shared__ typename BlockReduce::TempStorage temp_storage;
+     *
+     *     // Each thread obtains an input item
+     *     int thread_data;
+     *     ...
+     *
+     *     // Compute the block-wide sum for thread0
+     *     int aggregate = BlockReduce(temp_storage).Sum(thread_data);
+     *
+     * \endcode
+     *
+     */
+    __device__ __forceinline__ T Sum(
+        T   input)                      ///< [in] Calling thread's input
+    {
+        return InternalBlockReduce(temp_storage, linear_tid).template Sum<true>(input, BLOCK_THREADS);
+    }
+
+    /**
+     * \brief Computes a block-wide reduction for thread<sub>0</sub> using addition (+) as the reduction operator.  Each thread contributes an array of consecutive input elements.
+     *
+     * The return value is undefined in threads other than thread<sub>0</sub>.
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates a sum reduction of 512 integer items that
+     * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
+     * where each thread owns 4 consecutive items.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize BlockReduce for 128 threads on type int
+     *     typedef cub::BlockReduce<int, 128> BlockReduce;
+     *
+     *     // Allocate shared memory for BlockReduce
+     *     __shared__ typename BlockReduce::TempStorage temp_storage;
+     *
+     *     // Obtain a segment of consecutive items that are blocked across threads
+     *     int thread_data[4];
+     *     ...
+     *
+     *     // Compute the block-wide sum for thread0
+     *     int aggregate = BlockReduce(temp_storage).Sum(thread_data);
+     *
+     * \endcode
+     *
+     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
+     */
+    template <int ITEMS_PER_THREAD>
+    __device__ __forceinline__ T Sum(
+        T   (&inputs)[ITEMS_PER_THREAD])    ///< [in] Calling thread's input segment
+    {
+        // Reduce partials
+        T partial = ThreadReduce(inputs, cub::Sum());
+        return Sum(partial);
+    }
+
+
+    /**
+     * \brief Computes a block-wide reduction for thread<sub>0</sub> using addition (+) as the reduction operator.  The first \p num_valid threads each contribute one input element.
+     *
+     * The return value is undefined in threads other than thread<sub>0</sub>.
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates a sum reduction of a partially-full tile of integer items that
+     * are partitioned across 128 threads.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(int num_valid, ...)
+     * {
+     *     // Specialize BlockReduce for 128 threads on type int
+     *     typedef cub::BlockReduce<int, 128> BlockReduce;
+     *
+     *     // Allocate shared memory for BlockReduce
+     *     __shared__ typename BlockReduce::TempStorage temp_storage;
+     *
+     *     // Each thread obtains an input item (up to num_items)
+     *     int thread_data;
+     *     if (threadIdx.x < num_valid)
+     *         thread_data = ...
+     *
+     *     // Compute the block-wide sum for thread0
+     *     int aggregate = BlockReduce(temp_storage).Sum(thread_data, num_valid);
+     *
+     * \endcode
+     *
+     */
+    __device__ __forceinline__ T Sum(
+        T   input,                  ///< [in] Calling thread's input
+        int num_valid)              ///< [in] Number of threads containing valid elements (may be less than BLOCK_THREADS)
+    {
+        // Determine if we scan skip bounds checking
+        if (num_valid >= BLOCK_THREADS)
+        {
+            return InternalBlockReduce(temp_storage, linear_tid).template Sum<true>(input, num_valid);
+        }
+        else
+        {
+            return InternalBlockReduce(temp_storage, linear_tid).template Sum<false>(input, num_valid);
+        }
+    }
+
+
+    //@}  end member group
+};
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
+
diff --git a/lib/kokkos/TPL/cub/block/block_scan.cuh b/lib/kokkos/TPL/cub/block/block_scan.cuh
new file mode 100755
index 0000000000..1c1a2dac81
--- /dev/null
+++ b/lib/kokkos/TPL/cub/block/block_scan.cuh
@@ -0,0 +1,2233 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * The cub::BlockScan class provides [<em>collective</em>](index.html#sec0) methods for computing a parallel prefix sum/scan of items partitioned across a CUDA thread block.
+ */
+
+#pragma once
+
+#include "specializations/block_scan_raking.cuh"
+#include "specializations/block_scan_warp_scans.cuh"
+#include "../util_arch.cuh"
+#include "../util_type.cuh"
+#include "../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+/******************************************************************************
+ * Algorithmic variants
+ ******************************************************************************/
+
+/**
+ * \brief BlockScanAlgorithm enumerates alternative algorithms for cub::BlockScan to compute a parallel prefix scan across a CUDA thread block.
+ */
+enum BlockScanAlgorithm
+{
+
+    /**
+     * \par Overview
+     * An efficient "raking reduce-then-scan" prefix scan algorithm.  Execution is comprised of five phases:
+     * -# Upsweep sequential reduction in registers (if threads contribute more than one input each).  Each thread then places the partial reduction of its item(s) into shared memory.
+     * -# Upsweep sequential reduction in shared memory.  Threads within a single warp rake across segments of shared partial reductions.
+     * -# A warp-synchronous Kogge-Stone style exclusive scan within the raking warp.
+     * -# Downsweep sequential exclusive scan in shared memory.  Threads within a single warp rake across segments of shared partial reductions, seeded with the warp-scan output.
+     * -# Downsweep sequential scan in registers (if threads contribute more than one input), seeded with the raking scan output.
+     *
+     * \par
+     * \image html block_scan_raking.png
+     * <div class="centercaption">\p BLOCK_SCAN_RAKING data flow for a hypothetical 16-thread threadblock and 4-thread raking warp.</div>
+     *
+     * \par Performance Considerations
+     * - Although this variant may suffer longer turnaround latencies when the
+     *   GPU is under-occupied, it can often provide higher overall throughput
+     *   across the GPU when suitably occupied.
+     */
+    BLOCK_SCAN_RAKING,
+
+
+    /**
+     * \par Overview
+     * Similar to cub::BLOCK_SCAN_RAKING, but with fewer shared memory reads at
+     * the expense of higher register pressure.  Raking threads preserve their
+     * "upsweep" segment of values in registers while performing warp-synchronous
+     * scan, allowing the "downsweep" not to re-read them from shared memory.
+     */
+    BLOCK_SCAN_RAKING_MEMOIZE,
+
+
+    /**
+     * \par Overview
+     * A quick "tiled warpscans" prefix scan algorithm.  Execution is comprised of four phases:
+     * -# Upsweep sequential reduction in registers (if threads contribute more than one input each).  Each thread then places the partial reduction of its item(s) into shared memory.
+     * -# Compute a shallow, but inefficient warp-synchronous Kogge-Stone style scan within each warp.
+     * -# A propagation phase where the warp scan outputs in each warp are updated with the aggregate from each preceding warp.
+     * -# Downsweep sequential scan in registers (if threads contribute more than one input), seeded with the raking scan output.
+     *
+     * \par
+     * \image html block_scan_warpscans.png
+     * <div class="centercaption">\p BLOCK_SCAN_WARP_SCANS data flow for a hypothetical 16-thread threadblock and 4-thread raking warp.</div>
+     *
+     * \par Performance Considerations
+     * - Although this variant may suffer lower overall throughput across the
+     *   GPU because due to a heavy reliance on inefficient warpscans, it can
+     *   often provide lower turnaround latencies when the GPU is under-occupied.
+     */
+    BLOCK_SCAN_WARP_SCANS,
+};
+
+
+/******************************************************************************
+ * Block scan
+ ******************************************************************************/
+
+/**
+ * \brief The BlockScan class provides [<em>collective</em>](index.html#sec0) methods for computing a parallel prefix sum/scan of items partitioned across a CUDA thread block. ![](block_scan_logo.png)
+ * \ingroup BlockModule
+ *
+ * \par Overview
+ * Given a list of input elements and a binary reduction operator, a [<em>prefix scan</em>](http://en.wikipedia.org/wiki/Prefix_sum)
+ * produces an output list where each element is computed to be the reduction
+ * of the elements occurring earlier in the input list.  <em>Prefix sum</em>
+ * connotes a prefix scan with the addition operator. The term \em inclusive indicates
+ * that the <em>i</em><sup>th</sup> output reduction incorporates the <em>i</em><sup>th</sup> input.
+ * The term \em exclusive indicates the <em>i</em><sup>th</sup> input is not incorporated into
+ * the <em>i</em><sup>th</sup> output reduction.
+ *
+ * \par
+ * Optionally, BlockScan can be specialized by algorithm to accommodate different latency/throughput workload profiles:
+ *   -# <b>cub::BLOCK_SCAN_RAKING</b>.  An efficient "raking reduce-then-scan" prefix scan algorithm. [More...](\ref cub::BlockScanAlgorithm)
+ *   -# <b>cub::BLOCK_SCAN_WARP_SCANS</b>.  A quick "tiled warpscans" prefix scan algorithm. [More...](\ref cub::BlockScanAlgorithm)
+ *
+ * \tparam T                Data type being scanned
+ * \tparam BLOCK_THREADS    The thread block size in threads
+ * \tparam ALGORITHM        <b>[optional]</b> cub::BlockScanAlgorithm enumerator specifying the underlying algorithm to use (default: cub::BLOCK_SCAN_RAKING)
+ *
+ * \par A Simple Example
+ * \blockcollective{BlockScan}
+ * \par
+ * The code snippet below illustrates an exclusive prefix sum of 512 integer items that
+ * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
+ * where each thread owns 4 consecutive items.
+ * \par
+ * \code
+ * #include <cub/cub.cuh>
+ *
+ * __global__ void ExampleKernel(...)
+ * {
+ *     // Specialize BlockScan for 128 threads on type int
+ *     typedef cub::BlockScan<int, 128> BlockScan;
+ *
+ *     // Allocate shared memory for BlockScan
+ *     __shared__ typename BlockScan::TempStorage temp_storage;
+ *
+ *     // Obtain a segment of consecutive items that are blocked across threads
+ *     int thread_data[4];
+ *     ...
+ *
+ *     // Collectively compute the block-wide exclusive prefix sum
+ *     BlockScan(temp_storage).ExclusiveSum(thread_data, thread_data);
+ *
+ * \endcode
+ * \par
+ * Suppose the set of input \p thread_data across the block of threads is
+ * <tt>{ [1,1,1,1], [1,1,1,1], ..., [1,1,1,1] }</tt>.
+ * The corresponding output \p thread_data in those threads will be
+ * <tt>{ [0,1,2,3], [4,5,6,7], ..., [508,509,510,511] }</tt>.
+ *
+ * \par Performance Considerations
+ * - Uses special instructions when applicable (e.g., warp \p SHFL)
+ * - Uses synchronization-free communication between warp lanes when applicable
+ * - Uses only one or two block-wide synchronization barriers (depending on
+ *   algorithm selection)
+ * - Zero bank conflicts for most types
+ * - Computation is slightly more efficient (i.e., having lower instruction overhead) for:
+ *   - Prefix sum variants (<b><em>vs.</em></b> generic scan)
+ *   - Exclusive variants (<b><em>vs.</em></b> inclusive)
+ *   - \p BLOCK_THREADS is a multiple of the architecture's warp size
+ * - See cub::BlockScanAlgorithm for performance details regarding algorithmic alternatives
+ *
+ */
+template <
+    typename            T,
+    int                 BLOCK_THREADS,
+    BlockScanAlgorithm  ALGORITHM = BLOCK_SCAN_RAKING>
+class BlockScan
+{
+private:
+
+    /******************************************************************************
+     * Constants and typedefs
+     ******************************************************************************/
+
+    /**
+     * Ensure the template parameterization meets the requirements of the
+     * specified algorithm. Currently, the BLOCK_SCAN_WARP_SCANS policy
+     * cannot be used with threadblock sizes not a multiple of the
+     * architectural warp size.
+     */
+    static const BlockScanAlgorithm SAFE_ALGORITHM =
+        ((ALGORITHM == BLOCK_SCAN_WARP_SCANS) && (BLOCK_THREADS % PtxArchProps::WARP_THREADS != 0)) ?
+            BLOCK_SCAN_RAKING :
+            ALGORITHM;
+
+    /// Internal specialization.
+    typedef typename If<(SAFE_ALGORITHM == BLOCK_SCAN_WARP_SCANS),
+        BlockScanWarpScans<T, BLOCK_THREADS>,
+        BlockScanRaking<T, BLOCK_THREADS, (SAFE_ALGORITHM == BLOCK_SCAN_RAKING_MEMOIZE)> >::Type InternalBlockScan;
+
+
+    /// Shared memory storage layout type for BlockScan
+    typedef typename InternalBlockScan::TempStorage _TempStorage;
+
+
+    /******************************************************************************
+     * Thread fields
+     ******************************************************************************/
+
+    /// Shared storage reference
+    _TempStorage &temp_storage;
+
+    /// Linear thread-id
+    int linear_tid;
+
+
+    /******************************************************************************
+     * Utility methods
+     ******************************************************************************/
+
+    /// Internal storage allocator
+    __device__ __forceinline__ _TempStorage& PrivateStorage()
+    {
+        __shared__ _TempStorage private_storage;
+        return private_storage;
+    }
+
+
+public:
+
+    /// \smemstorage{BlockScan}
+    struct TempStorage : Uninitialized<_TempStorage> {};
+
+
+    /******************************************************************//**
+     * \name Collective constructors
+     *********************************************************************/
+    //@{
+
+    /**
+     * \brief Collective constructor for 1D thread blocks using a private static allocation of shared memory as temporary storage.  Threads are identified using <tt>threadIdx.x</tt>.
+     */
+    __device__ __forceinline__ BlockScan()
+    :
+        temp_storage(PrivateStorage()),
+        linear_tid(threadIdx.x)
+    {}
+
+
+    /**
+     * \brief Collective constructor for 1D thread blocks using the specified memory allocation as temporary storage.  Threads are identified using <tt>threadIdx.x</tt>.
+     */
+    __device__ __forceinline__ BlockScan(
+        TempStorage &temp_storage)             ///< [in] Reference to memory allocation having layout type TempStorage
+    :
+        temp_storage(temp_storage.Alias()),
+        linear_tid(threadIdx.x)
+    {}
+
+
+    /**
+     * \brief Collective constructor using a private static allocation of shared memory as temporary storage.  Each thread is identified using the supplied linear thread identifier
+     */
+    __device__ __forceinline__ BlockScan(
+        int linear_tid)                        ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
+    :
+        temp_storage(PrivateStorage()),
+        linear_tid(linear_tid)
+    {}
+
+
+    /**
+     * \brief Collective constructor using the specified memory allocation as temporary storage.  Each thread is identified using the supplied linear thread identifier.
+     */
+    __device__ __forceinline__ BlockScan(
+        TempStorage &temp_storage,             ///< [in] Reference to memory allocation having layout type TempStorage
+        int linear_tid)                        ///< [in] <b>[optional]</b> A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
+    :
+        temp_storage(temp_storage.Alias()),
+        linear_tid(linear_tid)
+    {}
+
+
+
+    //@}  end member group
+    /******************************************************************//**
+     * \name Exclusive prefix sum operations
+     *********************************************************************/
+    //@{
+
+
+    /**
+     * \brief Computes an exclusive block-wide prefix scan using addition (+) as the scan operator.  Each thread contributes one input element.
+     *
+     * \blocked
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates an exclusive prefix sum of 128 integer items that
+     * are partitioned across 128 threads.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize BlockScan for 128 threads on type int
+     *     typedef cub::BlockScan<int, 128> BlockScan;
+     *
+     *     // Allocate shared memory for BlockScan
+     *     __shared__ typename BlockScan::TempStorage temp_storage;
+     *
+     *     // Obtain input item for each thread
+     *     int thread_data;
+     *     ...
+     *
+     *     // Collectively compute the block-wide exclusive prefix sum
+     *     BlockScan(temp_storage).ExclusiveSum(thread_data, thread_data);
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_data across the block of threads is <tt>1, 1, ..., 1</tt>.  The
+     * corresponding output \p thread_data in those threads will be <tt>0, 1, ..., 127</tt>.
+     *
+     */
+    __device__ __forceinline__ void ExclusiveSum(
+        T               input,                          ///< [in] Calling thread's input item
+        T               &output)                        ///< [out] Calling thread's output item (may be aliased to \p input)
+    {
+        T block_aggregate;
+        InternalBlockScan(temp_storage, linear_tid).ExclusiveSum(input, output, block_aggregate);
+    }
+
+
+    /**
+     * \brief Computes an exclusive block-wide prefix scan using addition (+) as the scan operator.  Each thread contributes one input element.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
+     *
+     * \blocked
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates an exclusive prefix sum of 128 integer items that
+     * are partitioned across 128 threads.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize BlockScan for 128 threads on type int
+     *     typedef cub::BlockScan<int, 128> BlockScan;
+     *
+     *     // Allocate shared memory for BlockScan
+     *     __shared__ typename BlockScan::TempStorage temp_storage;
+     *
+     *     // Obtain input item for each thread
+     *     int thread_data;
+     *     ...
+     *
+     *     // Collectively compute the block-wide exclusive prefix sum
+     *     int block_aggregate;
+     *     BlockScan(temp_storage).ExclusiveSum(thread_data, thread_data, block_aggregate);
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_data across the block of threads is <tt>1, 1, ..., 1</tt>.  The
+     * corresponding output \p thread_data in those threads will be <tt>0, 1, ..., 127</tt>.
+     * Furthermore the value \p 128 will be stored in \p block_aggregate for all threads.
+     *
+     */
+    __device__ __forceinline__ void ExclusiveSum(
+        T               input,                          ///< [in] Calling thread's input item
+        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
+        T               &block_aggregate)               ///< [out] block-wide aggregate reduction of input items
+    {
+        InternalBlockScan(temp_storage, linear_tid).ExclusiveSum(input, output, block_aggregate);
+    }
+
+
+    /**
+     * \brief Computes an exclusive block-wide prefix scan using addition (+) as the scan operator.  Each thread contributes one input element.  Instead of using 0 as the block-wide prefix, the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
+     *
+     * The \p block_prefix_op functor must implement a member function <tt>T operator()(T block_aggregate)</tt>.
+     * The functor's input parameter \p block_aggregate is the same value also returned by the scan operation.
+     * The functor will be invoked by the first warp of threads in the block, however only the return value from
+     * <em>lane</em><sub>0</sub> is applied as the block-wide prefix.  Can be stateful.
+     *
+     * \blocked
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates a single thread block that progressively
+     * computes an exclusive prefix sum over multiple "tiles" of input using a
+     * prefix functor to maintain a running total between block-wide scans.  Each tile consists
+     * of 128 integer items that are partitioned across 128 threads.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * // A stateful callback functor that maintains a running prefix to be applied
+     * // during consecutive scan operations.
+     * struct BlockPrefixOp
+     * {
+     *     // Running prefix
+     *     int running_total;
+     *
+     *     // Constructor
+     *     __device__ BlockPrefixOp(int running_total) : running_total(running_total) {}
+     *
+     *     // Callback operator to be entered by the first warp of threads in the block.
+     *     // Thread-0 is responsible for returning a value for seeding the block-wide scan.
+     *     __device__ int operator()(int block_aggregate)
+     *     {
+     *         int old_prefix = running_total;
+     *         running_total += block_aggregate;
+     *         return old_prefix;
+     *     }
+     * };
+     *
+     * __global__ void ExampleKernel(int *d_data, int num_items, ...)
+     * {
+     *     // Specialize BlockScan for 128 threads
+     *     typedef cub::BlockScan<int, 128> BlockScan;
+     *
+     *     // Allocate shared memory for BlockScan
+     *     __shared__ typename BlockScan::TempStorage temp_storage;
+     *
+     *     // Initialize running total
+     *     BlockPrefixOp prefix_op(0);
+     *
+     *     // Have the block iterate over segments of items
+     *     for (int block_offset = 0; block_offset < num_items; block_offset += 128)
+     *     {
+     *         // Load a segment of consecutive items that are blocked across threads
+     *         int thread_data = d_data[block_offset];
+     *
+     *         // Collectively compute the block-wide exclusive prefix sum
+     *         int block_aggregate;
+     *         BlockScan(temp_storage).ExclusiveSum(
+     *             thread_data, thread_data, block_aggregate, prefix_op);
+     *         __syncthreads();
+     *
+     *         // Store scanned items to output segment
+     *         d_data[block_offset] = thread_data;
+     *     }
+     * \endcode
+     * \par
+     * Suppose the input \p d_data is <tt>1, 1, 1, 1, 1, 1, 1, 1, ...</tt>.
+     * The corresponding output for the first segment will be <tt>0, 1, ..., 127</tt>.
+     * The output for the second segment will be <tt>128, 129, ..., 255</tt>.  Furthermore,
+     * the value \p 128 will be stored in \p block_aggregate for all threads after each scan.
+     *
+     * \tparam BlockPrefixOp        <b>[inferred]</b> Call-back functor type having member <tt>T operator()(T block_aggregate)</tt>
+     */
+    template <typename BlockPrefixOp>
+    __device__ __forceinline__ void ExclusiveSum(
+        T               input,                          ///< [in] Calling thread's input item
+        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
+        T               &block_aggregate,               ///< [out] block-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
+        BlockPrefixOp   &block_prefix_op)               ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a block-wide prefix to be applied to all inputs.
+    {
+        InternalBlockScan(temp_storage, linear_tid).ExclusiveSum(input, output, block_aggregate, block_prefix_op);
+    }
+
+
+    //@}  end member group
+    /******************************************************************//**
+     * \name Exclusive prefix sum operations (multiple data per thread)
+     *********************************************************************/
+    //@{
+
+
+    /**
+     * \brief Computes an exclusive block-wide prefix scan using addition (+) as the scan operator.  Each thread contributes an array of consecutive input elements.
+     *
+     * \blocked
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates an exclusive prefix sum of 512 integer items that
+     * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
+     * where each thread owns 4 consecutive items.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize BlockScan for 128 threads on type int
+     *     typedef cub::BlockScan<int, 128> BlockScan;
+     *
+     *     // Allocate shared memory for BlockScan
+     *     __shared__ typename BlockScan::TempStorage temp_storage;
+     *
+     *     // Obtain a segment of consecutive items that are blocked across threads
+     *     int thread_data[4];
+     *     ...
+     *
+     *     // Collectively compute the block-wide exclusive prefix sum
+     *     BlockScan(temp_storage).ExclusiveSum(thread_data, thread_data);
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_data across the block of threads is <tt>{ [1,1,1,1], [1,1,1,1], ..., [1,1,1,1] }</tt>.  The
+     * corresponding output \p thread_data in those threads will be <tt>{ [0,1,2,3], [4,5,6,7], ..., [508,509,510,511] }</tt>.
+     *
+     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
+     */
+    template <int ITEMS_PER_THREAD>
+    __device__ __forceinline__ void ExclusiveSum(
+        T                 (&input)[ITEMS_PER_THREAD],   ///< [in] Calling thread's input items
+        T                 (&output)[ITEMS_PER_THREAD])  ///< [out] Calling thread's output items (may be aliased to \p input)
+    {
+        // Reduce consecutive thread items in registers
+        Sum scan_op;
+        T thread_partial = ThreadReduce(input, scan_op);
+
+        // Exclusive threadblock-scan
+        ExclusiveSum(thread_partial, thread_partial);
+
+        // Exclusive scan in registers with prefix
+        ThreadScanExclusive(input, output, scan_op, thread_partial);
+    }
+
+
+    /**
+     * \brief Computes an exclusive block-wide prefix scan using addition (+) as the scan operator.  Each thread contributes an array of consecutive input elements.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
+     *
+     * \blocked
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates an exclusive prefix sum of 512 integer items that
+     * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
+     * where each thread owns 4 consecutive items.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize BlockScan for 128 threads on type int
+     *     typedef cub::BlockScan<int, 128> BlockScan;
+     *
+     *     // Allocate shared memory for BlockScan
+     *     __shared__ typename BlockScan::TempStorage temp_storage;
+     *
+     *     // Obtain a segment of consecutive items that are blocked across threads
+     *     int thread_data[4];
+     *     ...
+     *
+     *     // Collectively compute the block-wide exclusive prefix sum
+     *     int block_aggregate;
+     *     BlockScan(temp_storage).ExclusiveSum(thread_data, thread_data, block_aggregate);
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_data across the block of threads is <tt>{ [1,1,1,1], [1,1,1,1], ..., [1,1,1,1] }</tt>.  The
+     * corresponding output \p thread_data in those threads will be <tt>{ [0,1,2,3], [4,5,6,7], ..., [508,509,510,511] }</tt>.
+     * Furthermore the value \p 512 will be stored in \p block_aggregate for all threads.
+     *
+     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
+     */
+    template <int ITEMS_PER_THREAD>
+    __device__ __forceinline__ void ExclusiveSum(
+        T                 (&input)[ITEMS_PER_THREAD],       ///< [in] Calling thread's input items
+        T                 (&output)[ITEMS_PER_THREAD],      ///< [out] Calling thread's output items (may be aliased to \p input)
+        T                 &block_aggregate)                 ///< [out] block-wide aggregate reduction of input items
+    {
+        // Reduce consecutive thread items in registers
+        Sum scan_op;
+        T thread_partial = ThreadReduce(input, scan_op);
+
+        // Exclusive threadblock-scan
+        ExclusiveSum(thread_partial, thread_partial, block_aggregate);
+
+        // Exclusive scan in registers with prefix
+        ThreadScanExclusive(input, output, scan_op, thread_partial);
+    }
+
+
+    /**
+     * \brief Computes an exclusive block-wide prefix scan using addition (+) as the scan operator.  Each thread contributes an array of consecutive input elements.  Instead of using 0 as the block-wide prefix, the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
+     *
+     * The \p block_prefix_op functor must implement a member function <tt>T operator()(T block_aggregate)</tt>.
+     * The functor's input parameter \p block_aggregate is the same value also returned by the scan operation.
+     * The functor will be invoked by the first warp of threads in the block, however only the return value from
+     * <em>lane</em><sub>0</sub> is applied as the block-wide prefix.  Can be stateful.
+     *
+     * \blocked
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates a single thread block that progressively
+     * computes an exclusive prefix sum over multiple "tiles" of input using a
+     * prefix functor to maintain a running total between block-wide scans.  Each tile consists
+     * of 512 integer items that are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4)
+     * across 128 threads where each thread owns 4 consecutive items.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * // A stateful callback functor that maintains a running prefix to be applied
+     * // during consecutive scan operations.
+     * struct BlockPrefixOp
+     * {
+     *     // Running prefix
+     *     int running_total;
+     *
+     *     // Constructor
+     *     __device__ BlockPrefixOp(int running_total) : running_total(running_total) {}
+     *
+     *     // Callback operator to be entered by the first warp of threads in the block.
+     *     // Thread-0 is responsible for returning a value for seeding the block-wide scan.
+     *     __device__ int operator()(int block_aggregate)
+     *     {
+     *         int old_prefix = running_total;
+     *         running_total += block_aggregate;
+     *         return old_prefix;
+     *     }
+     * };
+     *
+     * __global__ void ExampleKernel(int *d_data, int num_items, ...)
+     * {
+     *     // Specialize BlockLoad, BlockStore, and BlockScan for 128 threads, 4 ints per thread
+     *     typedef cub::BlockLoad<int*, 128, 4, BLOCK_LOAD_TRANSPOSE>   BlockLoad;
+     *     typedef cub::BlockStore<int*, 128, 4, BLOCK_STORE_TRANSPOSE> BlockStore;
+     *     typedef cub::BlockScan<int, 128>                             BlockScan;
+     *
+     *     // Allocate aliased shared memory for BlockLoad, BlockStore, and BlockScan
+     *     __shared__ union {
+     *         typename BlockLoad::TempStorage     load;
+     *         typename BlockScan::TempStorage     scan;
+     *         typename BlockStore::TempStorage    store;
+     *     } temp_storage;
+     *
+     *     // Initialize running total
+     *     BlockPrefixOp prefix_op(0);
+     *
+     *     // Have the block iterate over segments of items
+     *     for (int block_offset = 0; block_offset < num_items; block_offset += 128 * 4)
+     *     {
+     *         // Load a segment of consecutive items that are blocked across threads
+     *         int thread_data[4];
+     *         BlockLoad(temp_storage.load).Load(d_data + block_offset, thread_data);
+     *         __syncthreads();
+     *
+     *         // Collectively compute the block-wide exclusive prefix sum
+     *         int block_aggregate;
+     *         BlockScan(temp_storage.scan).ExclusiveSum(
+     *             thread_data, thread_data, block_aggregate, prefix_op);
+     *         __syncthreads();
+     *
+     *         // Store scanned items to output segment
+     *         BlockStore(temp_storage.store).Store(d_data + block_offset, thread_data);
+     *         __syncthreads();
+     *     }
+     * \endcode
+     * \par
+     * Suppose the input \p d_data is <tt>1, 1, 1, 1, 1, 1, 1, 1, ...</tt>.
+     * The corresponding output for the first segment will be <tt>0, 1, 2, 3, ..., 510, 511</tt>.
+     * The output for the second segment will be <tt>512, 513, 514, 515, ..., 1022, 1023</tt>.  Furthermore,
+     * the value \p 512 will be stored in \p block_aggregate for all threads after each scan.
+     *
+     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
+     * \tparam BlockPrefixOp        <b>[inferred]</b> Call-back functor type having member <tt>T operator()(T block_aggregate)</tt>
+     */
+    template <
+        int ITEMS_PER_THREAD,
+        typename BlockPrefixOp>
+    __device__ __forceinline__ void ExclusiveSum(
+        T                 (&input)[ITEMS_PER_THREAD],   ///< [in] Calling thread's input items
+        T                 (&output)[ITEMS_PER_THREAD],  ///< [out] Calling thread's output items (may be aliased to \p input)
+        T                 &block_aggregate,             ///< [out] block-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
+        BlockPrefixOp     &block_prefix_op)             ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a block-wide prefix to be applied to all inputs.
+    {
+        // Reduce consecutive thread items in registers
+        Sum scan_op;
+        T thread_partial = ThreadReduce(input, scan_op);
+
+        // Exclusive threadblock-scan
+        ExclusiveSum(thread_partial, thread_partial, block_aggregate, block_prefix_op);
+
+        // Exclusive scan in registers with prefix
+        ThreadScanExclusive(input, output, scan_op, thread_partial);
+    }
+
+
+
+    //@}  end member group        // Inclusive prefix sums
+    /******************************************************************//**
+     * \name Exclusive prefix scan operations
+     *********************************************************************/
+    //@{
+
+
+    /**
+     * \brief Computes an exclusive block-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.
+     *
+     * Supports non-commutative scan operators.
+     *
+     * \blocked
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates an exclusive prefix max scan of 128 integer items that
+     * are partitioned across 128 threads.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize BlockScan for 128 threads on type int
+     *     typedef cub::BlockScan<int, 128> BlockScan;
+     *
+     *     // Allocate shared memory for BlockScan
+     *     __shared__ typename BlockScan::TempStorage temp_storage;
+     *
+     *     // Obtain input item for each thread
+     *     int thread_data;
+     *     ...
+     *
+     *     // Collectively compute the block-wide exclusive prefix max scan
+     *     BlockScan(temp_storage).ExclusiveScan(thread_data, thread_data, INT_MIN, cub::Max());
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_data across the block of threads is <tt>0, -1, 2, -3, ..., 126, -127</tt>.  The
+     * corresponding output \p thread_data in those threads will be <tt>INT_MIN, 0, 0, 2, ..., 124, 126</tt>.
+     *
+     * \tparam ScanOp               <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     */
+    template <typename ScanOp>
+    __device__ __forceinline__ void ExclusiveScan(
+        T               input,                          ///< [in] Calling thread's input item
+        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
+        T               identity,                       ///< [in] Identity value
+        ScanOp          scan_op)                        ///< [in] Binary scan operator
+    {
+        T block_aggregate;
+        InternalBlockScan(temp_storage, linear_tid).ExclusiveScan(input, output, identity, scan_op, block_aggregate);
+    }
+
+
+    /**
+     * \brief Computes an exclusive block-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
+     *
+     * Supports non-commutative scan operators.
+     *
+     * \blocked
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates an exclusive prefix max scan of 128 integer items that
+     * are partitioned across 128 threads.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize BlockScan for 128 threads on type int
+     *     typedef cub::BlockScan<int, 128> BlockScan;
+     *
+     *     // Allocate shared memory for BlockScan
+     *     __shared__ typename BlockScan::TempStorage temp_storage;
+     *
+     *     // Obtain input item for each thread
+     *     int thread_data;
+     *     ...
+     *
+     *     // Collectively compute the block-wide exclusive prefix max scan
+     *     int block_aggregate;
+     *     BlockScan(temp_storage).ExclusiveScan(thread_data, thread_data, INT_MIN, cub::Max(), block_aggregate);
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_data across the block of threads is <tt>0, -1, 2, -3, ..., 126, -127</tt>.  The
+     * corresponding output \p thread_data in those threads will be <tt>INT_MIN, 0, 0, 2, ..., 124, 126</tt>.
+     * Furthermore the value \p 126 will be stored in \p block_aggregate for all threads.
+     *
+     * \tparam ScanOp   <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     */
+    template <typename ScanOp>
+    __device__ __forceinline__ void ExclusiveScan(
+        T               input,              ///< [in] Calling thread's input items
+        T               &output,            ///< [out] Calling thread's output items (may be aliased to \p input)
+        const T         &identity,          ///< [in] Identity value
+        ScanOp          scan_op,            ///< [in] Binary scan operator
+        T               &block_aggregate)   ///< [out] block-wide aggregate reduction of input items
+    {
+        InternalBlockScan(temp_storage, linear_tid).ExclusiveScan(input, output, identity, scan_op, block_aggregate);
+    }
+
+
+    /**
+     * \brief Computes an exclusive block-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
+     *
+     * The \p block_prefix_op functor must implement a member function <tt>T operator()(T block_aggregate)</tt>.
+     * The functor's input parameter \p block_aggregate is the same value also returned by the scan operation.
+     * The functor will be invoked by the first warp of threads in the block, however only the return value from
+     * <em>lane</em><sub>0</sub> is applied as the block-wide prefix.  Can be stateful.
+     *
+     * Supports non-commutative scan operators.
+     *
+     * \blocked
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates a single thread block that progressively
+     * computes an exclusive prefix max scan over multiple "tiles" of input using a
+     * prefix functor to maintain a running total between block-wide scans.  Each tile consists
+     * of 128 integer items that are partitioned across 128 threads.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * // A stateful callback functor that maintains a running prefix to be applied
+     * // during consecutive scan operations.
+     * struct BlockPrefixOp
+     * {
+     *     // Running prefix
+     *     int running_total;
+     *
+     *     // Constructor
+     *     __device__ BlockPrefixOp(int running_total) : running_total(running_total) {}
+     *
+     *     // Callback operator to be entered by the first warp of threads in the block.
+     *     // Thread-0 is responsible for returning a value for seeding the block-wide scan.
+     *     __device__ int operator()(int block_aggregate)
+     *     {
+     *         int old_prefix = running_total;
+     *         running_total = (block_aggregate > old_prefix) ? block_aggregate : old_prefix;
+     *         return old_prefix;
+     *     }
+     * };
+     *
+     * __global__ void ExampleKernel(int *d_data, int num_items, ...)
+     * {
+     *     // Specialize BlockScan for 128 threads
+     *     typedef cub::BlockScan<int, 128> BlockScan;
+     *
+     *     // Allocate shared memory for BlockScan
+     *     __shared__ typename BlockScan::TempStorage temp_storage;
+     *
+     *     // Initialize running total
+     *     BlockPrefixOp prefix_op(INT_MIN);
+     *
+     *     // Have the block iterate over segments of items
+     *     for (int block_offset = 0; block_offset < num_items; block_offset += 128)
+     *     {
+     *         // Load a segment of consecutive items that are blocked across threads
+     *         int thread_data = d_data[block_offset];
+     *
+     *         // Collectively compute the block-wide exclusive prefix max scan
+     *         int block_aggregate;
+     *         BlockScan(temp_storage).ExclusiveScan(
+     *             thread_data, thread_data, INT_MIN, cub::Max(), block_aggregate, prefix_op);
+     *         __syncthreads();
+     *
+     *         // Store scanned items to output segment
+     *         d_data[block_offset] = thread_data;
+     *     }
+     * \endcode
+     * \par
+     * Suppose the input \p d_data is <tt>0, -1, 2, -3, 4, -5, ...</tt>.
+     * The corresponding output for the first segment will be <tt>INT_MIN, 0, 0, 2, ..., 124, 126</tt>.
+     * The output for the second segment will be <tt>126, 128, 128, 130, ..., 252, 254</tt>.  Furthermore,
+     * \p block_aggregate will be assigned \p 126 in all threads after the first scan, assigned \p 254 after the second
+     * scan, etc.
+     *
+     * \tparam ScanOp               <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     * \tparam BlockPrefixOp        <b>[inferred]</b> Call-back functor type having member <tt>T operator()(T block_aggregate)</tt>
+     */
+    template <
+        typename ScanOp,
+        typename BlockPrefixOp>
+    __device__ __forceinline__ void ExclusiveScan(
+        T               input,                          ///< [in] Calling thread's input item
+        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
+        T               identity,                       ///< [in] Identity value
+        ScanOp          scan_op,                        ///< [in] Binary scan operator
+        T               &block_aggregate,               ///< [out] block-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
+        BlockPrefixOp   &block_prefix_op)               ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a block-wide prefix to be applied to all inputs.
+    {
+        InternalBlockScan(temp_storage, linear_tid).ExclusiveScan(input, output, identity, scan_op, block_aggregate, block_prefix_op);
+    }
+
+
+    //@}  end member group        // Inclusive prefix sums
+    /******************************************************************//**
+     * \name Exclusive prefix scan operations (multiple data per thread)
+     *********************************************************************/
+    //@{
+
+
+    /**
+     * \brief Computes an exclusive block-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes an array of consecutive input elements.
+     *
+     * Supports non-commutative scan operators.
+     *
+     * \blocked
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates an exclusive prefix max scan of 512 integer items that
+     * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
+     * where each thread owns 4 consecutive items.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize BlockScan for 128 threads on type int
+     *     typedef cub::BlockScan<int, 128> BlockScan;
+     *
+     *     // Allocate shared memory for BlockScan
+     *     __shared__ typename BlockScan::TempStorage temp_storage;
+     *
+     *     // Obtain a segment of consecutive items that are blocked across threads
+     *     int thread_data[4];
+     *     ...
+     *
+     *     // Collectively compute the block-wide exclusive prefix max scan
+     *     BlockScan(temp_storage).ExclusiveScan(thread_data, thread_data, INT_MIN, cub::Max());
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_data across the block of threads is
+     * <tt>{ [0,-1,2,-3], [4,-5,6,-7], ..., [508,-509,510,-511] }</tt>.
+     * The corresponding output \p thread_data in those threads will be
+     * <tt>{ [INT_MIN,0,0,2], [2,4,4,6], ..., [506,508,508,510] }</tt>.
+     *
+     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
+     * \tparam ScanOp               <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     */
+    template <
+        int             ITEMS_PER_THREAD,
+        typename        ScanOp>
+    __device__ __forceinline__ void ExclusiveScan(
+        T                 (&input)[ITEMS_PER_THREAD],   ///< [in] Calling thread's input items
+        T                 (&output)[ITEMS_PER_THREAD],  ///< [out] Calling thread's output items (may be aliased to \p input)
+        const T           &identity,                    ///< [in] Identity value
+        ScanOp            scan_op)                      ///< [in] Binary scan operator
+    {
+        // Reduce consecutive thread items in registers
+        T thread_partial = ThreadReduce(input, scan_op);
+
+        // Exclusive threadblock-scan
+        ExclusiveScan(thread_partial, thread_partial, identity, scan_op);
+
+        // Exclusive scan in registers with prefix
+        ThreadScanExclusive(input, output, scan_op, thread_partial);
+    }
+
+
+    /**
+     * \brief Computes an exclusive block-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes an array of consecutive input elements.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
+     *
+     * Supports non-commutative scan operators.
+     *
+     * \blocked
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates an exclusive prefix max scan of 512 integer items that
+     * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
+     * where each thread owns 4 consecutive items.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize BlockScan for 128 threads on type int
+     *     typedef cub::BlockScan<int, 128> BlockScan;
+     *
+     *     // Allocate shared memory for BlockScan
+     *     __shared__ typename BlockScan::TempStorage temp_storage;
+     *
+     *     // Obtain a segment of consecutive items that are blocked across threads
+     *     int thread_data[4];
+     *     ...
+     *
+     *     // Collectively compute the block-wide exclusive prefix max scan
+     *     int block_aggregate;
+     *     BlockScan(temp_storage).ExclusiveScan(thread_data, thread_data, INT_MIN, cub::Max(), block_aggregate);
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_data across the block of threads is <tt>{ [0,-1,2,-3], [4,-5,6,-7], ..., [508,-509,510,-511] }</tt>.  The
+     * corresponding output \p thread_data in those threads will be <tt>{ [INT_MIN,0,0,2], [2,4,4,6], ..., [506,508,508,510] }</tt>.
+     * Furthermore the value \p 510 will be stored in \p block_aggregate for all threads.
+     *
+     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
+     * \tparam ScanOp               <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     */
+    template <
+        int             ITEMS_PER_THREAD,
+        typename        ScanOp>
+    __device__ __forceinline__ void ExclusiveScan(
+        T                 (&input)[ITEMS_PER_THREAD],   ///< [in] Calling thread's input items
+        T                 (&output)[ITEMS_PER_THREAD],  ///< [out] Calling thread's output items (may be aliased to \p input)
+        const T           &identity,                    ///< [in] Identity value
+        ScanOp            scan_op,                      ///< [in] Binary scan operator
+        T                 &block_aggregate)             ///< [out] block-wide aggregate reduction of input items
+    {
+        // Reduce consecutive thread items in registers
+        T thread_partial = ThreadReduce(input, scan_op);
+
+        // Exclusive threadblock-scan
+        ExclusiveScan(thread_partial, thread_partial, identity, scan_op, block_aggregate);
+
+        // Exclusive scan in registers with prefix
+        ThreadScanExclusive(input, output, scan_op, thread_partial);
+    }
+
+
+    /**
+     * \brief Computes an exclusive block-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes an array of consecutive input elements.  the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
+     *
+     * The \p block_prefix_op functor must implement a member function <tt>T operator()(T block_aggregate)</tt>.
+     * The functor's input parameter \p block_aggregate is the same value also returned by the scan operation.
+     * The functor will be invoked by the first warp of threads in the block, however only the return value from
+     * <em>lane</em><sub>0</sub> is applied as the block-wide prefix.  Can be stateful.
+     *
+     * Supports non-commutative scan operators.
+     *
+     * \blocked
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates a single thread block that progressively
+     * computes an exclusive prefix max scan over multiple "tiles" of input using a
+     * prefix functor to maintain a running total between block-wide scans.  Each tile consists
+     * of 128 integer items that are partitioned across 128 threads.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * // A stateful callback functor that maintains a running prefix to be applied
+     * // during consecutive scan operations.
+     * struct BlockPrefixOp
+     * {
+     *     // Running prefix
+     *     int running_total;
+     *
+     *     // Constructor
+     *     __device__ BlockPrefixOp(int running_total) : running_total(running_total) {}
+     *
+     *     // Callback operator to be entered by the first warp of threads in the block.
+     *     // Thread-0 is responsible for returning a value for seeding the block-wide scan.
+     *     __device__ int operator()(int block_aggregate)
+     *     {
+     *         int old_prefix = running_total;
+     *         running_total = (block_aggregate > old_prefix) ? block_aggregate : old_prefix;
+     *         return old_prefix;
+     *     }
+     * };
+     *
+     * __global__ void ExampleKernel(int *d_data, int num_items, ...)
+     * {
+     *     // Specialize BlockLoad, BlockStore, and BlockScan for 128 threads, 4 ints per thread
+     *     typedef cub::BlockLoad<int*, 128, 4, BLOCK_LOAD_TRANSPOSE>   BlockLoad;
+     *     typedef cub::BlockStore<int*, 128, 4, BLOCK_STORE_TRANSPOSE> BlockStore;
+     *     typedef cub::BlockScan<int, 128>                             BlockScan;
+     *
+     *     // Allocate aliased shared memory for BlockLoad, BlockStore, and BlockScan
+     *     __shared__ union {
+     *         typename BlockLoad::TempStorage     load;
+     *         typename BlockScan::TempStorage     scan;
+     *         typename BlockStore::TempStorage    store;
+     *     } temp_storage;
+     *
+     *     // Initialize running total
+     *     BlockPrefixOp prefix_op(0);
+     *
+     *     // Have the block iterate over segments of items
+     *     for (int block_offset = 0; block_offset < num_items; block_offset += 128 * 4)
+     *     {
+     *         // Load a segment of consecutive items that are blocked across threads
+     *         int thread_data[4];
+     *         BlockLoad(temp_storage.load).Load(d_data + block_offset, thread_data);
+     *         __syncthreads();
+     *
+     *         // Collectively compute the block-wide exclusive prefix max scan
+     *         int block_aggregate;
+     *         BlockScan(temp_storage.scan).ExclusiveScan(
+     *             thread_data, thread_data, INT_MIN, cub::Max(), block_aggregate, prefix_op);
+     *         __syncthreads();
+     *
+     *         // Store scanned items to output segment
+     *         BlockStore(temp_storage.store).Store(d_data + block_offset, thread_data);
+     *         __syncthreads();
+     *     }
+     * \endcode
+     * \par
+     * Suppose the input \p d_data is <tt>0, -1, 2, -3, 4, -5, ...</tt>.
+     * The corresponding output for the first segment will be <tt>INT_MIN, 0, 0, 2, 2, 4, ..., 508, 510</tt>.
+     * The output for the second segment will be <tt>510, 512, 512, 514, 514, 516, ..., 1020, 1022</tt>.  Furthermore,
+     * \p block_aggregate will be assigned \p 510 in all threads after the first scan, assigned \p 1022 after the second
+     * scan, etc.
+     *
+     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
+     * \tparam ScanOp               <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     * \tparam BlockPrefixOp        <b>[inferred]</b> Call-back functor type having member <tt>T operator()(T block_aggregate)</tt>
+     */
+    template <
+        int             ITEMS_PER_THREAD,
+        typename        ScanOp,
+        typename        BlockPrefixOp>
+    __device__ __forceinline__ void ExclusiveScan(
+        T               (&input)[ITEMS_PER_THREAD],     ///< [in] Calling thread's input items
+        T               (&output)[ITEMS_PER_THREAD],    ///< [out] Calling thread's output items (may be aliased to \p input)
+        T               identity,                       ///< [in] Identity value
+        ScanOp          scan_op,                        ///< [in] Binary scan operator
+        T               &block_aggregate,               ///< [out] block-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
+        BlockPrefixOp   &block_prefix_op)               ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a block-wide prefix to be applied to all inputs.
+    {
+        // Reduce consecutive thread items in registers
+        T thread_partial = ThreadReduce(input, scan_op);
+
+        // Exclusive threadblock-scan
+        ExclusiveScan(thread_partial, thread_partial, identity, scan_op, block_aggregate, block_prefix_op);
+
+        // Exclusive scan in registers with prefix
+        ThreadScanExclusive(input, output, scan_op, thread_partial);
+    }
+
+
+    //@}  end member group
+
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+    /******************************************************************//**
+     * \name Exclusive prefix scan operations (identityless, single datum per thread)
+     *********************************************************************/
+    //@{
+
+
+    /**
+     * \brief Computes an exclusive block-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  With no identity value, the output computed for <em>thread</em><sub>0</sub> is undefined.
+     *
+     * Supports non-commutative scan operators.
+     *
+     * \blocked
+     *
+     * \smemreuse
+     *
+     * \tparam ScanOp               <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     */
+    template <typename ScanOp>
+    __device__ __forceinline__ void ExclusiveScan(
+        T               input,                          ///< [in] Calling thread's input item
+        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
+        ScanOp          scan_op)                        ///< [in] Binary scan operator
+    {
+        T block_aggregate;
+        InternalBlockScan(temp_storage, linear_tid).ExclusiveScan(input, output, scan_op, block_aggregate);
+    }
+
+
+    /**
+     * \brief Computes an exclusive block-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  Also provides every thread with the block-wide \p block_aggregate of all inputs.  With no identity value, the output computed for <em>thread</em><sub>0</sub> is undefined.
+     *
+     * Supports non-commutative scan operators.
+     *
+     * \blocked
+     *
+     * \smemreuse
+     *
+     * \tparam ScanOp   <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     */
+    template <typename ScanOp>
+    __device__ __forceinline__ void ExclusiveScan(
+        T               input,                          ///< [in] Calling thread's input item
+        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
+        ScanOp          scan_op,                        ///< [in] Binary scan operator
+        T               &block_aggregate)               ///< [out] block-wide aggregate reduction of input items
+    {
+        InternalBlockScan(temp_storage, linear_tid).ExclusiveScan(input, output, scan_op, block_aggregate);
+    }
+
+
+    /**
+     * \brief Computes an exclusive block-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
+     *
+     * The \p block_prefix_op functor must implement a member function <tt>T operator()(T block_aggregate)</tt>.
+     * The functor's input parameter \p block_aggregate is the same value also returned by the scan operation.
+     * The functor will be invoked by the first warp of threads in the block, however only the return value from
+     * <em>lane</em><sub>0</sub> is applied as the block-wide prefix.  Can be stateful.
+     *
+     * Supports non-commutative scan operators.
+     *
+     * \blocked
+     *
+     * \smemreuse
+     *
+     * \tparam ScanOp               <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     * \tparam BlockPrefixOp        <b>[inferred]</b> Call-back functor type having member <tt>T operator()(T block_aggregate)</tt>
+     */
+    template <
+        typename ScanOp,
+        typename BlockPrefixOp>
+    __device__ __forceinline__ void ExclusiveScan(
+        T               input,                          ///< [in] Calling thread's input item
+        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
+        ScanOp          scan_op,                        ///< [in] Binary scan operator
+        T               &block_aggregate,               ///< [out] block-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
+        BlockPrefixOp   &block_prefix_op)               ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a block-wide prefix to be applied to all inputs.
+    {
+        InternalBlockScan(temp_storage, linear_tid).ExclusiveScan(input, output, scan_op, block_aggregate, block_prefix_op);
+    }
+
+
+    //@}  end member group
+    /******************************************************************//**
+     * \name Exclusive prefix scan operations (identityless, multiple data per thread)
+     *********************************************************************/
+    //@{
+
+
+    /**
+     * \brief Computes an exclusive block-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes an array of consecutive input elements.  With no identity value, the output computed for <em>thread</em><sub>0</sub> is undefined.
+     *
+     * Supports non-commutative scan operators.
+     *
+     * \blocked
+     *
+     * \smemreuse
+     *
+     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
+     * \tparam ScanOp               <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     */
+    template <
+        int             ITEMS_PER_THREAD,
+        typename        ScanOp>
+    __device__ __forceinline__ void ExclusiveScan(
+        T                 (&input)[ITEMS_PER_THREAD],   ///< [in] Calling thread's input items
+        T                 (&output)[ITEMS_PER_THREAD],  ///< [out] Calling thread's output items (may be aliased to \p input)
+        ScanOp            scan_op)                      ///< [in] Binary scan operator
+    {
+        // Reduce consecutive thread items in registers
+        T thread_partial = ThreadReduce(input, scan_op);
+
+        // Exclusive threadblock-scan
+        ExclusiveScan(thread_partial, thread_partial, scan_op);
+
+        // Exclusive scan in registers with prefix
+        ThreadScanExclusive(input, output, scan_op, thread_partial, (linear_tid != 0));
+    }
+
+
+    /**
+     * \brief Computes an exclusive block-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes an array of consecutive input elements.  Also provides every thread with the block-wide \p block_aggregate of all inputs.  With no identity value, the output computed for <em>thread</em><sub>0</sub> is undefined.
+     *
+     * Supports non-commutative scan operators.
+     *
+     * \blocked
+     *
+     * \smemreuse
+     *
+     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
+     * \tparam ScanOp               <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     */
+    template <
+        int             ITEMS_PER_THREAD,
+        typename        ScanOp>
+    __device__ __forceinline__ void ExclusiveScan(
+        T               (&input)[ITEMS_PER_THREAD],     ///< [in] Calling thread's input items
+        T               (&output)[ITEMS_PER_THREAD],    ///< [out] Calling thread's output items (may be aliased to \p input)
+        ScanOp          scan_op,                        ///< [in] Binary scan operator
+        T               &block_aggregate)               ///< [out] block-wide aggregate reduction of input items
+    {
+        // Reduce consecutive thread items in registers
+        T thread_partial = ThreadReduce(input, scan_op);
+
+        // Exclusive threadblock-scan
+        ExclusiveScan(thread_partial, thread_partial, scan_op, block_aggregate);
+
+        // Exclusive scan in registers with prefix
+        ThreadScanExclusive(input, output, scan_op, thread_partial, (linear_tid != 0));
+    }
+
+
+    /**
+     * \brief Computes an exclusive block-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes an array of consecutive input elements.  the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
+     *
+     * The \p block_prefix_op functor must implement a member function <tt>T operator()(T block_aggregate)</tt>.
+     * The functor's input parameter \p block_aggregate is the same value also returned by the scan operation.
+     * The functor will be invoked by the first warp of threads in the block, however only the return value from
+     * <em>lane</em><sub>0</sub> is applied as the block-wide prefix.  Can be stateful.
+     *
+     * Supports non-commutative scan operators.
+     *
+     * \blocked
+     *
+     * \smemreuse
+     *
+     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
+     * \tparam ScanOp               <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     * \tparam BlockPrefixOp        <b>[inferred]</b> Call-back functor type having member <tt>T operator()(T block_aggregate)</tt>
+     */
+    template <
+        int             ITEMS_PER_THREAD,
+        typename        ScanOp,
+        typename        BlockPrefixOp>
+    __device__ __forceinline__ void ExclusiveScan(
+        T               (&input)[ITEMS_PER_THREAD],   ///< [in] Calling thread's input items
+        T               (&output)[ITEMS_PER_THREAD],  ///< [out] Calling thread's output items (may be aliased to \p input)
+        ScanOp          scan_op,                      ///< [in] Binary scan operator
+        T               &block_aggregate,             ///< [out] block-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
+        BlockPrefixOp   &block_prefix_op)             ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a block-wide prefix to be applied to all inputs.
+    {
+        // Reduce consecutive thread items in registers
+        T thread_partial = ThreadReduce(input, scan_op);
+
+        // Exclusive threadblock-scan
+        ExclusiveScan(thread_partial, thread_partial, scan_op, block_aggregate, block_prefix_op);
+
+        // Exclusive scan in registers with prefix
+        ThreadScanExclusive(input, output, scan_op, thread_partial);
+    }
+
+
+    //@}  end member group
+
+#endif // DOXYGEN_SHOULD_SKIP_THIS
+
+    /******************************************************************//**
+     * \name Inclusive prefix sum operations
+     *********************************************************************/
+    //@{
+
+
+    /**
+     * \brief Computes an inclusive block-wide prefix scan using addition (+) as the scan operator.  Each thread contributes one input element.
+     *
+     * \blocked
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates an inclusive prefix sum of 128 integer items that
+     * are partitioned across 128 threads.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize BlockScan for 128 threads on type int
+     *     typedef cub::BlockScan<int, 128> BlockScan;
+     *
+     *     // Allocate shared memory for BlockScan
+     *     __shared__ typename BlockScan::TempStorage temp_storage;
+     *
+     *     // Obtain input item for each thread
+     *     int thread_data;
+     *     ...
+     *
+     *     // Collectively compute the block-wide inclusive prefix sum
+     *     BlockScan(temp_storage).InclusiveSum(thread_data, thread_data);
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_data across the block of threads is <tt>1, 1, ..., 1</tt>.  The
+     * corresponding output \p thread_data in those threads will be <tt>1, 2, ..., 128</tt>.
+     *
+     */
+    __device__ __forceinline__ void InclusiveSum(
+        T               input,                          ///< [in] Calling thread's input item
+        T               &output)                        ///< [out] Calling thread's output item (may be aliased to \p input)
+    {
+        T block_aggregate;
+        InternalBlockScan(temp_storage, linear_tid).InclusiveSum(input, output, block_aggregate);
+    }
+
+
+    /**
+     * \brief Computes an inclusive block-wide prefix scan using addition (+) as the scan operator.  Each thread contributes one input element.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
+     *
+     * \blocked
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates an inclusive prefix sum of 128 integer items that
+     * are partitioned across 128 threads.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize BlockScan for 128 threads on type int
+     *     typedef cub::BlockScan<int, 128> BlockScan;
+     *
+     *     // Allocate shared memory for BlockScan
+     *     __shared__ typename BlockScan::TempStorage temp_storage;
+     *
+     *     // Obtain input item for each thread
+     *     int thread_data;
+     *     ...
+     *
+     *     // Collectively compute the block-wide inclusive prefix sum
+     *     int block_aggregate;
+     *     BlockScan(temp_storage).InclusiveSum(thread_data, thread_data, block_aggregate);
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_data across the block of threads is <tt>1, 1, ..., 1</tt>.  The
+     * corresponding output \p thread_data in those threads will be <tt>1, 2, ..., 128</tt>.
+     * Furthermore the value \p 128 will be stored in \p block_aggregate for all threads.
+     *
+     */
+    __device__ __forceinline__ void InclusiveSum(
+        T               input,                          ///< [in] Calling thread's input item
+        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
+        T               &block_aggregate)               ///< [out] block-wide aggregate reduction of input items
+    {
+        InternalBlockScan(temp_storage, linear_tid).InclusiveSum(input, output, block_aggregate);
+    }
+
+
+
+    /**
+     * \brief Computes an inclusive block-wide prefix scan using addition (+) as the scan operator.  Each thread contributes one input element.  Instead of using 0 as the block-wide prefix, the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
+     *
+     * The \p block_prefix_op functor must implement a member function <tt>T operator()(T block_aggregate)</tt>.
+     * The functor's input parameter \p block_aggregate is the same value also returned by the scan operation.
+     * The functor will be invoked by the first warp of threads in the block, however only the return value from
+     * <em>lane</em><sub>0</sub> is applied as the block-wide prefix.  Can be stateful.
+     *
+     * \blocked
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates a single thread block that progressively
+     * computes an inclusive prefix sum over multiple "tiles" of input using a
+     * prefix functor to maintain a running total between block-wide scans.  Each tile consists
+     * of 128 integer items that are partitioned across 128 threads.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * // A stateful callback functor that maintains a running prefix to be applied
+     * // during consecutive scan operations.
+     * struct BlockPrefixOp
+     * {
+     *     // Running prefix
+     *     int running_total;
+     *
+     *     // Constructor
+     *     __device__ BlockPrefixOp(int running_total) : running_total(running_total) {}
+     *
+     *     // Callback operator to be entered by the first warp of threads in the block.
+     *     // Thread-0 is responsible for returning a value for seeding the block-wide scan.
+     *     __device__ int operator()(int block_aggregate)
+     *     {
+     *         int old_prefix = running_total;
+     *         running_total += block_aggregate;
+     *         return old_prefix;
+     *     }
+     * };
+     *
+     * __global__ void ExampleKernel(int *d_data, int num_items, ...)
+     * {
+     *     // Specialize BlockScan for 128 threads
+     *     typedef cub::BlockScan<int, 128> BlockScan;
+     *
+     *     // Allocate shared memory for BlockScan
+     *     __shared__ typename BlockScan::TempStorage temp_storage;
+     *
+     *     // Initialize running total
+     *     BlockPrefixOp prefix_op(0);
+     *
+     *     // Have the block iterate over segments of items
+     *     for (int block_offset = 0; block_offset < num_items; block_offset += 128)
+     *     {
+     *         // Load a segment of consecutive items that are blocked across threads
+     *         int thread_data = d_data[block_offset];
+     *
+     *         // Collectively compute the block-wide inclusive prefix sum
+     *         int block_aggregate;
+     *         BlockScan(temp_storage).InclusiveSum(
+     *             thread_data, thread_data, block_aggregate, prefix_op);
+     *         __syncthreads();
+     *
+     *         // Store scanned items to output segment
+     *         d_data[block_offset] = thread_data;
+     *     }
+     * \endcode
+     * \par
+     * Suppose the input \p d_data is <tt>1, 1, 1, 1, 1, 1, 1, 1, ...</tt>.
+     * The corresponding output for the first segment will be <tt>1, 2, ..., 128</tt>.
+     * The output for the second segment will be <tt>129, 130, ..., 256</tt>.  Furthermore,
+     * the value \p 128 will be stored in \p block_aggregate for all threads after each scan.
+     *
+     * \tparam BlockPrefixOp          <b>[inferred]</b> Call-back functor type having member <tt>T operator()(T block_aggregate)</tt>
+     */
+    template <typename BlockPrefixOp>
+    __device__ __forceinline__ void InclusiveSum(
+        T               input,                          ///< [in] Calling thread's input item
+        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
+        T               &block_aggregate,               ///< [out] block-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
+        BlockPrefixOp   &block_prefix_op)               ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a block-wide prefix to be applied to all inputs.
+    {
+        InternalBlockScan(temp_storage, linear_tid).InclusiveSum(input, output, block_aggregate, block_prefix_op);
+    }
+
+
+    //@}  end member group
+    /******************************************************************//**
+     * \name Inclusive prefix sum operations (multiple data per thread)
+     *********************************************************************/
+    //@{
+
+
+    /**
+     * \brief Computes an inclusive block-wide prefix scan using addition (+) as the scan operator.  Each thread contributes an array of consecutive input elements.
+     *
+     * \blocked
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates an inclusive prefix sum of 512 integer items that
+     * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
+     * where each thread owns 4 consecutive items.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize BlockScan for 128 threads on type int
+     *     typedef cub::BlockScan<int, 128> BlockScan;
+     *
+     *     // Allocate shared memory for BlockScan
+     *     __shared__ typename BlockScan::TempStorage temp_storage;
+     *
+     *     // Obtain a segment of consecutive items that are blocked across threads
+     *     int thread_data[4];
+     *     ...
+     *
+     *     // Collectively compute the block-wide inclusive prefix sum
+     *     BlockScan(temp_storage).InclusiveSum(thread_data, thread_data);
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_data across the block of threads is <tt>{ [1,1,1,1], [1,1,1,1], ..., [1,1,1,1] }</tt>.  The
+     * corresponding output \p thread_data in those threads will be <tt>{ [1,2,3,4], [5,6,7,8], ..., [509,510,511,512] }</tt>.
+     *
+     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
+     */
+    template <int ITEMS_PER_THREAD>
+    __device__ __forceinline__ void InclusiveSum(
+        T               (&input)[ITEMS_PER_THREAD],     ///< [in] Calling thread's input items
+        T               (&output)[ITEMS_PER_THREAD])    ///< [out] Calling thread's output items (may be aliased to \p input)
+    {
+        if (ITEMS_PER_THREAD == 1)
+        {
+            InclusiveSum(input[0], output[0]);
+        }
+        else
+        {
+            // Reduce consecutive thread items in registers
+            Sum scan_op;
+            T thread_partial = ThreadReduce(input, scan_op);
+
+            // Exclusive threadblock-scan
+            ExclusiveSum(thread_partial, thread_partial);
+
+            // Inclusive scan in registers with prefix
+            ThreadScanInclusive(input, output, scan_op, thread_partial, (linear_tid != 0));
+        }
+    }
+
+
+    /**
+     * \brief Computes an inclusive block-wide prefix scan using addition (+) as the scan operator.  Each thread contributes an array of consecutive input elements.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
+     *
+     * \blocked
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates an inclusive prefix sum of 512 integer items that
+     * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
+     * where each thread owns 4 consecutive items.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize BlockScan for 128 threads on type int
+     *     typedef cub::BlockScan<int, 128> BlockScan;
+     *
+     *     // Allocate shared memory for BlockScan
+     *     __shared__ typename BlockScan::TempStorage temp_storage;
+     *
+     *     // Obtain a segment of consecutive items that are blocked across threads
+     *     int thread_data[4];
+     *     ...
+     *
+     *     // Collectively compute the block-wide inclusive prefix sum
+     *     int block_aggregate;
+     *     BlockScan(temp_storage).InclusiveSum(thread_data, thread_data, block_aggregate);
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_data across the block of threads is
+     * <tt>{ [1,1,1,1], [1,1,1,1], ..., [1,1,1,1] }</tt>.  The
+     * corresponding output \p thread_data in those threads will be
+     * <tt>{ [1,2,3,4], [5,6,7,8], ..., [509,510,511,512] }</tt>.
+     * Furthermore the value \p 512 will be stored in \p block_aggregate for all threads.
+     *
+     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
+     * \tparam ScanOp               <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     */
+    template <int ITEMS_PER_THREAD>
+    __device__ __forceinline__ void InclusiveSum(
+        T               (&input)[ITEMS_PER_THREAD],     ///< [in] Calling thread's input items
+        T               (&output)[ITEMS_PER_THREAD],    ///< [out] Calling thread's output items (may be aliased to \p input)
+        T               &block_aggregate)               ///< [out] block-wide aggregate reduction of input items
+    {
+        if (ITEMS_PER_THREAD == 1)
+        {
+            InclusiveSum(input[0], output[0], block_aggregate);
+        }
+        else
+        {
+            // Reduce consecutive thread items in registers
+            Sum scan_op;
+            T thread_partial = ThreadReduce(input, scan_op);
+
+            // Exclusive threadblock-scan
+            ExclusiveSum(thread_partial, thread_partial, block_aggregate);
+
+            // Inclusive scan in registers with prefix
+            ThreadScanInclusive(input, output, scan_op, thread_partial, (linear_tid != 0));
+        }
+    }
+
+
+    /**
+     * \brief Computes an inclusive block-wide prefix scan using addition (+) as the scan operator.  Each thread contributes an array of consecutive input elements.  Instead of using 0 as the block-wide prefix, the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
+     *
+     * The \p block_prefix_op functor must implement a member function <tt>T operator()(T block_aggregate)</tt>.
+     * The functor's input parameter \p block_aggregate is the same value also returned by the scan operation.
+     * The functor will be invoked by the first warp of threads in the block, however only the return value from
+     * <em>lane</em><sub>0</sub> is applied as the block-wide prefix.  Can be stateful.
+     *
+     * \blocked
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates a single thread block that progressively
+     * computes an inclusive prefix sum over multiple "tiles" of input using a
+     * prefix functor to maintain a running total between block-wide scans.  Each tile consists
+     * of 512 integer items that are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4)
+     * across 128 threads where each thread owns 4 consecutive items.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * // A stateful callback functor that maintains a running prefix to be applied
+     * // during consecutive scan operations.
+     * struct BlockPrefixOp
+     * {
+     *     // Running prefix
+     *     int running_total;
+     *
+     *     // Constructor
+     *     __device__ BlockPrefixOp(int running_total) : running_total(running_total) {}
+     *
+     *     // Callback operator to be entered by the first warp of threads in the block.
+     *     // Thread-0 is responsible for returning a value for seeding the block-wide scan.
+     *     __device__ int operator()(int block_aggregate)
+     *     {
+     *         int old_prefix = running_total;
+     *         running_total += block_aggregate;
+     *         return old_prefix;
+     *     }
+     * };
+     *
+     * __global__ void ExampleKernel(int *d_data, int num_items, ...)
+     * {
+     *     // Specialize BlockLoad, BlockStore, and BlockScan for 128 threads, 4 ints per thread
+     *     typedef cub::BlockLoad<int*, 128, 4, BLOCK_LOAD_TRANSPOSE>   BlockLoad;
+     *     typedef cub::BlockStore<int*, 128, 4, BLOCK_STORE_TRANSPOSE> BlockStore;
+     *     typedef cub::BlockScan<int, 128>                             BlockScan;
+     *
+     *     // Allocate aliased shared memory for BlockLoad, BlockStore, and BlockScan
+     *     __shared__ union {
+     *         typename BlockLoad::TempStorage     load;
+     *         typename BlockScan::TempStorage     scan;
+     *         typename BlockStore::TempStorage    store;
+     *     } temp_storage;
+     *
+     *     // Initialize running total
+     *     BlockPrefixOp prefix_op(0);
+     *
+     *     // Have the block iterate over segments of items
+     *     for (int block_offset = 0; block_offset < num_items; block_offset += 128 * 4)
+     *     {
+     *         // Load a segment of consecutive items that are blocked across threads
+     *         int thread_data[4];
+     *         BlockLoad(temp_storage.load).Load(d_data + block_offset, thread_data);
+     *         __syncthreads();
+     *
+     *         // Collectively compute the block-wide inclusive prefix sum
+     *         int block_aggregate;
+     *         BlockScan(temp_storage.scan).IncluisveSum(
+     *             thread_data, thread_data, block_aggregate, prefix_op);
+     *         __syncthreads();
+     *
+     *         // Store scanned items to output segment
+     *         BlockStore(temp_storage.store).Store(d_data + block_offset, thread_data);
+     *         __syncthreads();
+     *     }
+     * \endcode
+     * \par
+     * Suppose the input \p d_data is <tt>1, 1, 1, 1, 1, 1, 1, 1, ...</tt>.
+     * The corresponding output for the first segment will be <tt>1, 2, 3, 4, ..., 511, 512</tt>.
+     * The output for the second segment will be <tt>513, 514, 515, 516, ..., 1023, 1024</tt>.  Furthermore,
+     * the value \p 512 will be stored in \p block_aggregate for all threads after each scan.
+     *
+     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
+     * \tparam BlockPrefixOp        <b>[inferred]</b> Call-back functor type having member <tt>T operator()(T block_aggregate)</tt>
+     */
+    template <
+        int ITEMS_PER_THREAD,
+        typename BlockPrefixOp>
+    __device__ __forceinline__ void InclusiveSum(
+        T               (&input)[ITEMS_PER_THREAD],     ///< [in] Calling thread's input items
+        T               (&output)[ITEMS_PER_THREAD],    ///< [out] Calling thread's output items (may be aliased to \p input)
+        T               &block_aggregate,               ///< [out] block-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
+        BlockPrefixOp   &block_prefix_op)               ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a block-wide prefix to be applied to all inputs.
+    {
+        if (ITEMS_PER_THREAD == 1)
+        {
+            InclusiveSum(input[0], output[0], block_aggregate, block_prefix_op);
+        }
+        else
+        {
+            // Reduce consecutive thread items in registers
+            Sum scan_op;
+            T thread_partial = ThreadReduce(input, scan_op);
+
+            // Exclusive threadblock-scan
+            ExclusiveSum(thread_partial, thread_partial, block_aggregate, block_prefix_op);
+
+            // Inclusive scan in registers with prefix
+            ThreadScanInclusive(input, output, scan_op, thread_partial);
+        }
+    }
+
+
+    //@}  end member group
+    /******************************************************************//**
+     * \name Inclusive prefix scan operations
+     *********************************************************************/
+    //@{
+
+
+    /**
+     * \brief Computes an inclusive block-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.
+     *
+     * Supports non-commutative scan operators.
+     *
+     * \blocked
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates an inclusive prefix max scan of 128 integer items that
+     * are partitioned across 128 threads.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize BlockScan for 128 threads on type int
+     *     typedef cub::BlockScan<int, 128> BlockScan;
+     *
+     *     // Allocate shared memory for BlockScan
+     *     __shared__ typename BlockScan::TempStorage temp_storage;
+     *
+     *     // Obtain input item for each thread
+     *     int thread_data;
+     *     ...
+     *
+     *     // Collectively compute the block-wide inclusive prefix max scan
+     *     BlockScan(temp_storage).InclusiveScan(thread_data, thread_data, cub::Max());
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_data across the block of threads is <tt>0, -1, 2, -3, ..., 126, -127</tt>.  The
+     * corresponding output \p thread_data in those threads will be <tt>0, 0, 2, 2, ..., 126, 126</tt>.
+     *
+     * \tparam ScanOp               <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     */
+    template <typename ScanOp>
+    __device__ __forceinline__ void InclusiveScan(
+        T               input,                          ///< [in] Calling thread's input item
+        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
+        ScanOp          scan_op)                        ///< [in] Binary scan operator
+    {
+        T block_aggregate;
+        InclusiveScan(input, output, scan_op, block_aggregate);
+    }
+
+
+    /**
+     * \brief Computes an inclusive block-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
+     *
+     * Supports non-commutative scan operators.
+     *
+     * \blocked
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates an inclusive prefix max scan of 128 integer items that
+     * are partitioned across 128 threads.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize BlockScan for 128 threads on type int
+     *     typedef cub::BlockScan<int, 128> BlockScan;
+     *
+     *     // Allocate shared memory for BlockScan
+     *     __shared__ typename BlockScan::TempStorage temp_storage;
+     *
+     *     // Obtain input item for each thread
+     *     int thread_data;
+     *     ...
+     *
+     *     // Collectively compute the block-wide inclusive prefix max scan
+     *     int block_aggregate;
+     *     BlockScan(temp_storage).InclusiveScan(thread_data, thread_data, cub::Max(), block_aggregate);
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_data across the block of threads is <tt>0, -1, 2, -3, ..., 126, -127</tt>.  The
+     * corresponding output \p thread_data in those threads will be <tt>0, 0, 2, 2, ..., 126, 126</tt>.
+     * Furthermore the value \p 126 will be stored in \p block_aggregate for all threads.
+     *
+     * \tparam ScanOp   <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     */
+    template <typename ScanOp>
+    __device__ __forceinline__ void InclusiveScan(
+        T               input,                          ///< [in] Calling thread's input item
+        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
+        ScanOp          scan_op,                        ///< [in] Binary scan operator
+        T               &block_aggregate)               ///< [out] block-wide aggregate reduction of input items
+    {
+        InternalBlockScan(temp_storage, linear_tid).InclusiveScan(input, output, scan_op, block_aggregate);
+    }
+
+
+    /**
+     * \brief Computes an inclusive block-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
+     *
+     * The \p block_prefix_op functor must implement a member function <tt>T operator()(T block_aggregate)</tt>.
+     * The functor's input parameter \p block_aggregate is the same value also returned by the scan operation.
+     * The functor will be invoked by the first warp of threads in the block, however only the return value from
+     * <em>lane</em><sub>0</sub> is applied as the block-wide prefix.  Can be stateful.
+     *
+     * Supports non-commutative scan operators.
+     *
+     * \blocked
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates a single thread block that progressively
+     * computes an inclusive prefix max scan over multiple "tiles" of input using a
+     * prefix functor to maintain a running total between block-wide scans.  Each tile consists
+     * of 128 integer items that are partitioned across 128 threads.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * // A stateful callback functor that maintains a running prefix to be applied
+     * // during consecutive scan operations.
+     * struct BlockPrefixOp
+     * {
+     *     // Running prefix
+     *     int running_total;
+     *
+     *     // Constructor
+     *     __device__ BlockPrefixOp(int running_total) : running_total(running_total) {}
+     *
+     *     // Callback operator to be entered by the first warp of threads in the block.
+     *     // Thread-0 is responsible for returning a value for seeding the block-wide scan.
+     *     __device__ int operator()(int block_aggregate)
+     *     {
+     *         int old_prefix = running_total;
+     *         running_total = (block_aggregate > old_prefix) ? block_aggregate : old_prefix;
+     *         return old_prefix;
+     *     }
+     * };
+     *
+     * __global__ void ExampleKernel(int *d_data, int num_items, ...)
+     * {
+     *     // Specialize BlockScan for 128 threads
+     *     typedef cub::BlockScan<int, 128> BlockScan;
+     *
+     *     // Allocate shared memory for BlockScan
+     *     __shared__ typename BlockScan::TempStorage temp_storage;
+     *
+     *     // Initialize running total
+     *     BlockPrefixOp prefix_op(INT_MIN);
+     *
+     *     // Have the block iterate over segments of items
+     *     for (int block_offset = 0; block_offset < num_items; block_offset += 128)
+     *     {
+     *         // Load a segment of consecutive items that are blocked across threads
+     *         int thread_data = d_data[block_offset];
+     *
+     *         // Collectively compute the block-wide inclusive prefix max scan
+     *         int block_aggregate;
+     *         BlockScan(temp_storage).InclusiveScan(
+     *             thread_data, thread_data, cub::Max(), block_aggregate, prefix_op);
+     *         __syncthreads();
+     *
+     *         // Store scanned items to output segment
+     *         d_data[block_offset] = thread_data;
+     *     }
+     * \endcode
+     * \par
+     * Suppose the input \p d_data is <tt>0, -1, 2, -3, 4, -5, ...</tt>.
+     * The corresponding output for the first segment will be <tt>0, 0, 2, 2, ..., 126, 126</tt>.
+     * The output for the second segment will be <tt>128, 128, 130, 130, ..., 254, 254</tt>.  Furthermore,
+     * \p block_aggregate will be assigned \p 126 in all threads after the first scan, assigned \p 254 after the second
+     * scan, etc.
+     *
+     * \tparam ScanOp               <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     * \tparam BlockPrefixOp        <b>[inferred]</b> Call-back functor type having member <tt>T operator()(T block_aggregate)</tt>
+     */
+    template <
+        typename ScanOp,
+        typename BlockPrefixOp>
+    __device__ __forceinline__ void InclusiveScan(
+        T               input,                          ///< [in] Calling thread's input item
+        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
+        ScanOp          scan_op,                        ///< [in] Binary scan operator
+        T               &block_aggregate,               ///< [out] block-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
+        BlockPrefixOp   &block_prefix_op)               ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a block-wide prefix to be applied to all inputs.
+    {
+        InternalBlockScan(temp_storage, linear_tid).InclusiveScan(input, output, scan_op, block_aggregate, block_prefix_op);
+    }
+
+
+    //@}  end member group
+    /******************************************************************//**
+     * \name Inclusive prefix scan operations (multiple data per thread)
+     *********************************************************************/
+    //@{
+
+
+    /**
+     * \brief Computes an inclusive block-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes an array of consecutive input elements.
+     *
+     * Supports non-commutative scan operators.
+     *
+     * \blocked
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates an inclusive prefix max scan of 512 integer items that
+     * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
+     * where each thread owns 4 consecutive items.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize BlockScan for 128 threads on type int
+     *     typedef cub::BlockScan<int, 128> BlockScan;
+     *
+     *     // Allocate shared memory for BlockScan
+     *     __shared__ typename BlockScan::TempStorage temp_storage;
+     *
+     *     // Obtain a segment of consecutive items that are blocked across threads
+     *     int thread_data[4];
+     *     ...
+     *
+     *     // Collectively compute the block-wide inclusive prefix max scan
+     *     BlockScan(temp_storage).InclusiveScan(thread_data, thread_data, cub::Max());
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_data across the block of threads is <tt>{ [0,-1,2,-3], [4,-5,6,-7], ..., [508,-509,510,-511] }</tt>.  The
+     * corresponding output \p thread_data in those threads will be <tt>{ [0,0,2,2], [4,4,6,6], ..., [508,508,510,510] }</tt>.
+     *
+     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
+     * \tparam ScanOp               <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     */
+    template <
+        int             ITEMS_PER_THREAD,
+        typename        ScanOp>
+    __device__ __forceinline__ void InclusiveScan(
+        T               (&input)[ITEMS_PER_THREAD],     ///< [in] Calling thread's input items
+        T               (&output)[ITEMS_PER_THREAD],    ///< [out] Calling thread's output items (may be aliased to \p input)
+        ScanOp          scan_op)                        ///< [in] Binary scan operator
+    {
+        if (ITEMS_PER_THREAD == 1)
+        {
+            InclusiveScan(input[0], output[0], scan_op);
+        }
+        else
+        {
+            // Reduce consecutive thread items in registers
+            T thread_partial = ThreadReduce(input, scan_op);
+
+            // Exclusive threadblock-scan
+            ExclusiveScan(thread_partial, thread_partial, scan_op);
+
+            // Inclusive scan in registers with prefix
+            ThreadScanInclusive(input, output, scan_op, thread_partial, (linear_tid != 0));
+        }
+    }
+
+
+    /**
+     * \brief Computes an inclusive block-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes an array of consecutive input elements.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
+     *
+     * Supports non-commutative scan operators.
+     *
+     * \blocked
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates an inclusive prefix max scan of 512 integer items that
+     * are partitioned in a [<em>blocked arrangement</em>](index.html#sec5sec4) across 128 threads
+     * where each thread owns 4 consecutive items.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize BlockScan for 128 threads on type int
+     *     typedef cub::BlockScan<int, 128> BlockScan;
+     *
+     *     // Allocate shared memory for BlockScan
+     *     __shared__ typename BlockScan::TempStorage temp_storage;
+     *
+     *     // Obtain a segment of consecutive items that are blocked across threads
+     *     int thread_data[4];
+     *     ...
+     *
+     *     // Collectively compute the block-wide inclusive prefix max scan
+     *     int block_aggregate;
+     *     BlockScan(temp_storage).InclusiveScan(thread_data, thread_data, cub::Max(), block_aggregate);
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_data across the block of threads is
+     * <tt>{ [0,-1,2,-3], [4,-5,6,-7], ..., [508,-509,510,-511] }</tt>.
+     * The corresponding output \p thread_data in those threads will be
+     * <tt>{ [0,0,2,2], [4,4,6,6], ..., [508,508,510,510] }</tt>.
+     * Furthermore the value \p 510 will be stored in \p block_aggregate for all threads.
+     *
+     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
+     * \tparam ScanOp               <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     */
+    template <
+        int             ITEMS_PER_THREAD,
+        typename         ScanOp>
+    __device__ __forceinline__ void InclusiveScan(
+        T               (&input)[ITEMS_PER_THREAD],     ///< [in] Calling thread's input items
+        T               (&output)[ITEMS_PER_THREAD],    ///< [out] Calling thread's output items (may be aliased to \p input)
+        ScanOp          scan_op,                        ///< [in] Binary scan operator
+        T               &block_aggregate)               ///< [out] block-wide aggregate reduction of input items
+    {
+        if (ITEMS_PER_THREAD == 1)
+        {
+            InclusiveScan(input[0], output[0], scan_op, block_aggregate);
+        }
+        else
+        {
+            // Reduce consecutive thread items in registers
+            T thread_partial = ThreadReduce(input, scan_op);
+
+            // Exclusive threadblock-scan
+            ExclusiveScan(thread_partial, thread_partial, scan_op, block_aggregate);
+
+            // Inclusive scan in registers with prefix
+            ThreadScanInclusive(input, output, scan_op, thread_partial, (linear_tid != 0));
+        }
+    }
+
+
+    /**
+     * \brief Computes an inclusive block-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes an array of consecutive input elements.  the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
+     *
+     * The \p block_prefix_op functor must implement a member function <tt>T operator()(T block_aggregate)</tt>.
+     * The functor's input parameter \p block_aggregate is the same value also returned by the scan operation.
+     * The functor will be invoked by the first warp of threads in the block, however only the return value from
+     * <em>lane</em><sub>0</sub> is applied as the block-wide prefix.  Can be stateful.
+     *
+     * Supports non-commutative scan operators.
+     *
+     * \blocked
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates a single thread block that progressively
+     * computes an inclusive prefix max scan over multiple "tiles" of input using a
+     * prefix functor to maintain a running total between block-wide scans.  Each tile consists
+     * of 128 integer items that are partitioned across 128 threads.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * // A stateful callback functor that maintains a running prefix to be applied
+     * // during consecutive scan operations.
+     * struct BlockPrefixOp
+     * {
+     *     // Running prefix
+     *     int running_total;
+     *
+     *     // Constructor
+     *     __device__ BlockPrefixOp(int running_total) : running_total(running_total) {}
+     *
+     *     // Callback operator to be entered by the first warp of threads in the block.
+     *     // Thread-0 is responsible for returning a value for seeding the block-wide scan.
+     *     __device__ int operator()(int block_aggregate)
+     *     {
+     *         int old_prefix = running_total;
+     *         running_total = (block_aggregate > old_prefix) ? block_aggregate : old_prefix;
+     *         return old_prefix;
+     *     }
+     * };
+     *
+     * __global__ void ExampleKernel(int *d_data, int num_items, ...)
+     * {
+     *     // Specialize BlockLoad, BlockStore, and BlockScan for 128 threads, 4 ints per thread
+     *     typedef cub::BlockLoad<int*, 128, 4, BLOCK_LOAD_TRANSPOSE>   BlockLoad;
+     *     typedef cub::BlockStore<int*, 128, 4, BLOCK_STORE_TRANSPOSE> BlockStore;
+     *     typedef cub::BlockScan<int, 128>                             BlockScan;
+     *
+     *     // Allocate aliased shared memory for BlockLoad, BlockStore, and BlockScan
+     *     __shared__ union {
+     *         typename BlockLoad::TempStorage     load;
+     *         typename BlockScan::TempStorage     scan;
+     *         typename BlockStore::TempStorage    store;
+     *     } temp_storage;
+     *
+     *     // Initialize running total
+     *     BlockPrefixOp prefix_op(0);
+     *
+     *     // Have the block iterate over segments of items
+     *     for (int block_offset = 0; block_offset < num_items; block_offset += 128 * 4)
+     *     {
+     *         // Load a segment of consecutive items that are blocked across threads
+     *         int thread_data[4];
+     *         BlockLoad(temp_storage.load).Load(d_data + block_offset, thread_data);
+     *         __syncthreads();
+     *
+     *         // Collectively compute the block-wide inclusive prefix max scan
+     *         int block_aggregate;
+     *         BlockScan(temp_storage.scan).InclusiveScan(
+     *             thread_data, thread_data, cub::Max(), block_aggregate, prefix_op);
+     *         __syncthreads();
+     *
+     *         // Store scanned items to output segment
+     *         BlockStore(temp_storage.store).Store(d_data + block_offset, thread_data);
+     *         __syncthreads();
+     *     }
+     * \endcode
+     * \par
+     * Suppose the input \p d_data is <tt>0, -1, 2, -3, 4, -5, ...</tt>.
+     * The corresponding output for the first segment will be <tt>0, 0, 2, 2, 4, 4, ..., 510, 510</tt>.
+     * The output for the second segment will be <tt>512, 512, 514, 514, 516, 516, ..., 1022, 1022</tt>.  Furthermore,
+     * \p block_aggregate will be assigned \p 510 in all threads after the first scan, assigned \p 1022 after the second
+     * scan, etc.
+     *
+     * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
+     * \tparam ScanOp               <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     * \tparam BlockPrefixOp        <b>[inferred]</b> Call-back functor type having member <tt>T operator()(T block_aggregate)</tt>
+     */
+    template <
+        int             ITEMS_PER_THREAD,
+        typename        ScanOp,
+        typename        BlockPrefixOp>
+    __device__ __forceinline__ void InclusiveScan(
+        T               (&input)[ITEMS_PER_THREAD],     ///< [in] Calling thread's input items
+        T               (&output)[ITEMS_PER_THREAD],    ///< [out] Calling thread's output items (may be aliased to \p input)
+        ScanOp          scan_op,                        ///< [in] Binary scan operator
+        T               &block_aggregate,               ///< [out] block-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
+        BlockPrefixOp   &block_prefix_op)               ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a block-wide prefix to be applied to all inputs.
+    {
+        if (ITEMS_PER_THREAD == 1)
+        {
+            InclusiveScan(input[0], output[0], scan_op, block_aggregate, block_prefix_op);
+        }
+        else
+        {
+            // Reduce consecutive thread items in registers
+            T thread_partial = ThreadReduce(input, scan_op);
+
+            // Exclusive threadblock-scan
+            ExclusiveScan(thread_partial, thread_partial, scan_op, block_aggregate, block_prefix_op);
+
+            // Inclusive scan in registers with prefix
+            ThreadScanInclusive(input, output, scan_op, thread_partial);
+        }
+    }
+
+    //@}  end member group
+
+
+};
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
+
diff --git a/lib/kokkos/TPL/cub/block/block_store.cuh b/lib/kokkos/TPL/cub/block/block_store.cuh
new file mode 100755
index 0000000000..fb990de1c7
--- /dev/null
+++ b/lib/kokkos/TPL/cub/block/block_store.cuh
@@ -0,0 +1,926 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * Operations for writing linear segments of data from the CUDA thread block
+ */
+
+#pragma once
+
+#include <iterator>
+
+#include "../util_namespace.cuh"
+#include "../util_macro.cuh"
+#include "../util_type.cuh"
+#include "../util_vector.cuh"
+#include "../thread/thread_store.cuh"
+#include "block_exchange.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+/**
+ * \addtogroup IoModule
+ * @{
+ */
+
+
+/******************************************************************//**
+ * \name Blocked I/O
+ *********************************************************************/
+//@{
+
+/**
+ * \brief Store a blocked arrangement of items across a thread block into a linear segment of items using the specified cache modifier.
+ *
+ * \blocked
+ *
+ * \tparam MODIFIER             cub::PtxStoreModifier cache modifier.
+ * \tparam T                    <b>[inferred]</b> The data type to store.
+ * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
+ * \tparam OutputIteratorRA     <b>[inferred]</b> The random-access iterator type for output (may be a simple pointer type).
+ */
+template <
+    PtxStoreModifier    MODIFIER,
+    typename            T,
+    int                 ITEMS_PER_THREAD,
+    typename            OutputIteratorRA>
+__device__ __forceinline__ void StoreBlocked(
+    int                 linear_tid,                 ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
+    OutputIteratorRA    block_itr,                  ///< [in] The thread block's base output iterator for storing to
+    T                   (&items)[ITEMS_PER_THREAD]) ///< [in] Data to store
+{
+    // Store directly in thread-blocked order
+    #pragma unroll
+    for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+    {
+        ThreadStore<MODIFIER>(block_itr + (linear_tid * ITEMS_PER_THREAD) + ITEM, items[ITEM]);
+    }
+}
+
+
+/**
+ * \brief Store a blocked arrangement of items across a thread block into a linear segment of items using the specified cache modifier, guarded by range
+ *
+ * \blocked
+ *
+ * \tparam MODIFIER             cub::PtxStoreModifier cache modifier.
+ * \tparam T                    <b>[inferred]</b> The data type to store.
+ * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
+ * \tparam OutputIteratorRA     <b>[inferred]</b> The random-access iterator type for output (may be a simple pointer type).
+ */
+template <
+    PtxStoreModifier    MODIFIER,
+    typename            T,
+    int                 ITEMS_PER_THREAD,
+    typename            OutputIteratorRA>
+__device__ __forceinline__ void StoreBlocked(
+    int                 linear_tid,                 ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
+    OutputIteratorRA    block_itr,                  ///< [in] The thread block's base output iterator for storing to
+    T                   (&items)[ITEMS_PER_THREAD], ///< [in] Data to store
+    int                 valid_items)                ///< [in] Number of valid items to write
+{
+    // Store directly in thread-blocked order
+    #pragma unroll
+    for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+    {
+        if (ITEM + (linear_tid * ITEMS_PER_THREAD) < valid_items)
+        {
+            ThreadStore<MODIFIER>(block_itr + (linear_tid * ITEMS_PER_THREAD) + ITEM, items[ITEM]);
+        }
+    }
+}
+
+
+
+//@}  end member group
+/******************************************************************//**
+ * \name Striped I/O
+ *********************************************************************/
+//@{
+
+
+/**
+ * \brief Store a striped arrangement of data across the thread block into a linear segment of items using the specified cache modifier.
+ *
+ * \striped
+ *
+ * \tparam MODIFIER             cub::PtxStoreModifier cache modifier.
+ * \tparam BLOCK_THREADS        The thread block size in threads
+ * \tparam T                    <b>[inferred]</b> The data type to store.
+ * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
+ * \tparam OutputIteratorRA     <b>[inferred]</b> The random-access iterator type for output (may be a simple pointer type).
+ */
+template <
+    PtxStoreModifier    MODIFIER,
+    int                 BLOCK_THREADS,
+    typename            T,
+    int                 ITEMS_PER_THREAD,
+    typename            OutputIteratorRA>
+__device__ __forceinline__ void StoreStriped(
+    int                 linear_tid,                 ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
+    OutputIteratorRA    block_itr,                  ///< [in] The thread block's base output iterator for storing to
+    T                   (&items)[ITEMS_PER_THREAD]) ///< [in] Data to store
+{
+    // Store directly in striped order
+    #pragma unroll
+    for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+    {
+        ThreadStore<MODIFIER>(block_itr + (ITEM * BLOCK_THREADS) + linear_tid, items[ITEM]);
+    }
+}
+
+
+/**
+ * \brief Store a striped arrangement of data across the thread block into a linear segment of items using the specified cache modifier, guarded by range
+ *
+ * \striped
+ *
+ * \tparam MODIFIER             cub::PtxStoreModifier cache modifier.
+ * \tparam BLOCK_THREADS        The thread block size in threads
+ * \tparam T                    <b>[inferred]</b> The data type to store.
+ * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
+ * \tparam OutputIteratorRA     <b>[inferred]</b> The random-access iterator type for output (may be a simple pointer type).
+ */
+template <
+    PtxStoreModifier    MODIFIER,
+    int                 BLOCK_THREADS,
+    typename            T,
+    int                 ITEMS_PER_THREAD,
+    typename            OutputIteratorRA>
+__device__ __forceinline__ void StoreStriped(
+    int                 linear_tid,                 ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
+    OutputIteratorRA    block_itr,                  ///< [in] The thread block's base output iterator for storing to
+    T                   (&items)[ITEMS_PER_THREAD], ///< [in] Data to store
+    int                 valid_items)                ///< [in] Number of valid items to write
+{
+    // Store directly in striped order
+    #pragma unroll
+    for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+    {
+        if ((ITEM * BLOCK_THREADS) + linear_tid < valid_items)
+        {
+            ThreadStore<MODIFIER>(block_itr + (ITEM * BLOCK_THREADS) + linear_tid, items[ITEM]);
+        }
+    }
+}
+
+
+
+//@}  end member group
+/******************************************************************//**
+ * \name Warp-striped I/O
+ *********************************************************************/
+//@{
+
+
+/**
+ * \brief Store a warp-striped arrangement of data across the thread block into a linear segment of items using the specified cache modifier.
+ *
+ * \warpstriped
+ *
+ * \par Usage Considerations
+ * The number of threads in the thread block must be a multiple of the architecture's warp size.
+ *
+ * \tparam MODIFIER             cub::PtxStoreModifier cache modifier.
+ * \tparam T                    <b>[inferred]</b> The data type to store.
+ * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
+ * \tparam OutputIteratorRA     <b>[inferred]</b> The random-access iterator type for output (may be a simple pointer type).
+ */
+template <
+    PtxStoreModifier    MODIFIER,
+    typename            T,
+    int                 ITEMS_PER_THREAD,
+    typename            OutputIteratorRA>
+__device__ __forceinline__ void StoreWarpStriped(
+    int                 linear_tid,                 ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
+    OutputIteratorRA    block_itr,                  ///< [in] The thread block's base output iterator for storing to
+    T                   (&items)[ITEMS_PER_THREAD]) ///< [out] Data to load
+{
+    int tid         = linear_tid & (PtxArchProps::WARP_THREADS - 1);
+    int wid         = linear_tid >> PtxArchProps::LOG_WARP_THREADS;
+    int warp_offset = wid * PtxArchProps::WARP_THREADS * ITEMS_PER_THREAD;
+
+    // Store directly in warp-striped order
+    #pragma unroll
+    for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+    {
+        ThreadStore<MODIFIER>(block_itr + warp_offset + tid + (ITEM * PtxArchProps::WARP_THREADS), items[ITEM]);
+    }
+}
+
+
+/**
+ * \brief Store a warp-striped arrangement of data across the thread block into a linear segment of items using the specified cache modifier, guarded by range
+ *
+ * \warpstriped
+ *
+ * \par Usage Considerations
+ * The number of threads in the thread block must be a multiple of the architecture's warp size.
+ *
+ * \tparam MODIFIER             cub::PtxStoreModifier cache modifier.
+ * \tparam T                    <b>[inferred]</b> The data type to store.
+ * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
+ * \tparam OutputIteratorRA     <b>[inferred]</b> The random-access iterator type for output (may be a simple pointer type).
+ */
+template <
+    PtxStoreModifier    MODIFIER,
+    typename            T,
+    int                 ITEMS_PER_THREAD,
+    typename            OutputIteratorRA>
+__device__ __forceinline__ void StoreWarpStriped(
+    int                 linear_tid,                 ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
+    OutputIteratorRA    block_itr,                  ///< [in] The thread block's base output iterator for storing to
+    T                   (&items)[ITEMS_PER_THREAD], ///< [in] Data to store
+    int                 valid_items)                ///< [in] Number of valid items to write
+{
+    int tid         = linear_tid & (PtxArchProps::WARP_THREADS - 1);
+    int wid         = linear_tid >> PtxArchProps::LOG_WARP_THREADS;
+    int warp_offset = wid * PtxArchProps::WARP_THREADS * ITEMS_PER_THREAD;
+
+    // Store directly in warp-striped order
+    #pragma unroll
+    for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+    {
+        if (warp_offset + tid + (ITEM * PtxArchProps::WARP_THREADS) < valid_items)
+        {
+            ThreadStore<MODIFIER>(block_itr + warp_offset + tid + (ITEM * PtxArchProps::WARP_THREADS), items[ITEM]);
+        }
+    }
+}
+
+
+
+//@}  end member group
+/******************************************************************//**
+ * \name Blocked, vectorized I/O
+ *********************************************************************/
+//@{
+
+/**
+ * \brief Store a blocked arrangement of items across a thread block into a linear segment of items using the specified cache modifier.
+ *
+ * \blocked
+ *
+ * The output offset (\p block_ptr + \p block_offset) must be quad-item aligned,
+ * which is the default starting offset returned by \p cudaMalloc()
+ *
+ * \par
+ * The following conditions will prevent vectorization and storing will fall back to cub::BLOCK_STORE_DIRECT:
+ *   - \p ITEMS_PER_THREAD is odd
+ *   - The data type \p T is not a built-in primitive or CUDA vector type (e.g., \p short, \p int2, \p double, \p float2, etc.)
+ *
+ * \tparam MODIFIER             cub::PtxStoreModifier cache modifier.
+ * \tparam T                    <b>[inferred]</b> The data type to store.
+ * \tparam ITEMS_PER_THREAD     <b>[inferred]</b> The number of consecutive items partitioned onto each thread.
+ *
+ */
+template <
+    PtxStoreModifier    MODIFIER,
+    typename            T,
+    int                 ITEMS_PER_THREAD>
+__device__ __forceinline__ void StoreBlockedVectorized(
+    int                 linear_tid,                 ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
+    T                   *block_ptr,                 ///< [in] Input pointer for storing from
+    T                   (&items)[ITEMS_PER_THREAD]) ///< [in] Data to store
+{
+    enum
+    {
+        // Maximum CUDA vector size is 4 elements
+        MAX_VEC_SIZE = CUB_MIN(4, ITEMS_PER_THREAD),
+
+        // Vector size must be a power of two and an even divisor of the items per thread
+        VEC_SIZE = ((((MAX_VEC_SIZE - 1) & MAX_VEC_SIZE) == 0) && ((ITEMS_PER_THREAD % MAX_VEC_SIZE) == 0)) ?
+            MAX_VEC_SIZE :
+            1,
+
+        VECTORS_PER_THREAD = ITEMS_PER_THREAD / VEC_SIZE,
+    };
+
+    // Vector type
+    typedef typename VectorHelper<T, VEC_SIZE>::Type Vector;
+
+    // Alias global pointer
+    Vector *block_ptr_vectors = reinterpret_cast<Vector *>(block_ptr);
+
+    // Alias pointers (use "raw" array here which should get optimized away to prevent conservative PTXAS lmem spilling)
+    Vector raw_vector[VECTORS_PER_THREAD];
+    T *raw_items = reinterpret_cast<T*>(raw_vector);
+
+    // Copy
+    #pragma unroll
+    for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+    {
+        raw_items[ITEM] = items[ITEM];
+    }
+
+    // Direct-store using vector types
+    StoreBlocked<MODIFIER>(linear_tid, block_ptr_vectors, raw_vector);
+}
+
+
+//@}  end member group
+
+
+/** @} */       // end group IoModule
+
+
+//-----------------------------------------------------------------------------
+// Generic BlockStore abstraction
+//-----------------------------------------------------------------------------
+
+/**
+ * \brief cub::BlockStoreAlgorithm enumerates alternative algorithms for cub::BlockStore to write a blocked arrangement of items across a CUDA thread block to a linear segment of memory.
+ */
+enum BlockStoreAlgorithm
+{
+    /**
+     * \par Overview
+     *
+     * A [<em>blocked arrangement</em>](index.html#sec5sec4) of data is written
+     * directly to memory.  The thread block writes items in a parallel "raking" fashion:
+     * thread<sub><em>i</em></sub> writes the <em>i</em><sup>th</sup> segment of consecutive elements.
+     *
+     * \par Performance Considerations
+     * - The utilization of memory transactions (coalescing) decreases as the
+     *   access stride between threads increases (i.e., the number items per thread).
+     */
+    BLOCK_STORE_DIRECT,
+
+    /**
+     * \par Overview
+     *
+     * A [<em>blocked arrangement</em>](index.html#sec5sec4) of data is written directly
+     * to memory using CUDA's built-in vectorized stores as a coalescing optimization.
+     * The thread block writes items in a parallel "raking" fashion: thread<sub><em>i</em></sub> uses vector stores to
+     * write the <em>i</em><sup>th</sup> segment of consecutive elements.
+     *
+     * For example, <tt>st.global.v4.s32</tt> instructions will be generated when \p T = \p int and \p ITEMS_PER_THREAD > 4.
+     *
+     * \par Performance Considerations
+     * - The utilization of memory transactions (coalescing) remains high until the the
+     *   access stride between threads (i.e., the number items per thread) exceeds the
+     *   maximum vector store width (typically 4 items or 64B, whichever is lower).
+     * - The following conditions will prevent vectorization and writing will fall back to cub::BLOCK_STORE_DIRECT:
+     *   - \p ITEMS_PER_THREAD is odd
+     *   - The \p OutputIteratorRA is not a simple pointer type
+     *   - The block output offset is not quadword-aligned
+     *   - The data type \p T is not a built-in primitive or CUDA vector type (e.g., \p short, \p int2, \p double, \p float2, etc.)
+     */
+    BLOCK_STORE_VECTORIZE,
+
+    /**
+     * \par Overview
+     * A [<em>blocked arrangement</em>](index.html#sec5sec4) is locally
+     * transposed into a [<em>striped arrangement</em>](index.html#sec5sec4)
+     * which is then written to memory.  More specifically, cub::BlockExchange
+     * used to locally reorder the items into a
+     * [<em>striped arrangement</em>](index.html#sec5sec4), after which the
+     * thread block writes items in a parallel "strip-mining" fashion: consecutive
+     * items owned by thread<sub><em>i</em></sub> are written to memory with
+     * stride \p BLOCK_THREADS between them.
+     *
+     * \par Performance Considerations
+     * - The utilization of memory transactions (coalescing) remains high regardless
+     *   of items written per thread.
+     * - The local reordering incurs slightly longer latencies and throughput than the
+     *   direct cub::BLOCK_STORE_DIRECT and cub::BLOCK_STORE_VECTORIZE alternatives.
+     */
+    BLOCK_STORE_TRANSPOSE,
+
+    /**
+     * \par Overview
+     * A [<em>blocked arrangement</em>](index.html#sec5sec4) is locally
+     * transposed into a [<em>warp-striped arrangement</em>](index.html#sec5sec4)
+     * which is then written to memory.  More specifically, cub::BlockExchange used
+     * to locally reorder the items into a
+     * [<em>warp-striped arrangement</em>](index.html#sec5sec4), after which
+     * each warp writes its own contiguous segment in a parallel "strip-mining" fashion:
+     * consecutive items owned by lane<sub><em>i</em></sub> are written to memory
+     * with stride \p WARP_THREADS between them.
+     *
+     * \par Performance Considerations
+     * - The utilization of memory transactions (coalescing) remains high regardless
+     *   of items written per thread.
+     * - The local reordering incurs slightly longer latencies and throughput than the
+     *   direct cub::BLOCK_STORE_DIRECT and cub::BLOCK_STORE_VECTORIZE alternatives.
+     */
+    BLOCK_STORE_WARP_TRANSPOSE,
+};
+
+
+
+/**
+ * \addtogroup BlockModule
+ * @{
+ */
+
+
+/**
+ * \brief The BlockStore class provides [<em>collective</em>](index.html#sec0) data movement methods for writing a [<em>blocked arrangement</em>](index.html#sec5sec4) of items partitioned across a CUDA thread block to a linear segment of memory.  ![](block_store_logo.png)
+ *
+ * \par Overview
+ * The BlockStore class provides a single data movement abstraction that can be specialized
+ * to implement different cub::BlockStoreAlgorithm strategies.  This facilitates different
+ * performance policies for different architectures, data types, granularity sizes, etc.
+ *
+ * \par Optionally, BlockStore can be specialized by different data movement strategies:
+ *   -# <b>cub::BLOCK_STORE_DIRECT</b>.  A [<em>blocked arrangement</em>](index.html#sec5sec4) of data is written
+ *      directly to memory. [More...](\ref cub::BlockStoreAlgorithm)
+ *   -# <b>cub::BLOCK_STORE_VECTORIZE</b>.  A [<em>blocked arrangement</em>](index.html#sec5sec4)
+ *      of data is written directly to memory using CUDA's built-in vectorized stores as a
+ *      coalescing optimization.  [More...](\ref cub::BlockStoreAlgorithm)
+ *   -# <b>cub::BLOCK_STORE_TRANSPOSE</b>.  A [<em>blocked arrangement</em>](index.html#sec5sec4)
+ *      is locally transposed into a [<em>striped arrangement</em>](index.html#sec5sec4) which is
+ *      then written to memory.  [More...](\ref cub::BlockStoreAlgorithm)
+ *   -# <b>cub::BLOCK_STORE_WARP_TRANSPOSE</b>.  A [<em>blocked arrangement</em>](index.html#sec5sec4)
+ *      is locally transposed into a [<em>warp-striped arrangement</em>](index.html#sec5sec4) which is
+ *      then written to memory.  [More...](\ref cub::BlockStoreAlgorithm)
+ *
+ * \tparam OutputIteratorRA     The input iterator type (may be a simple pointer type).
+ * \tparam BLOCK_THREADS        The thread block size in threads.
+ * \tparam ITEMS_PER_THREAD     The number of consecutive items partitioned onto each thread.
+ * \tparam ALGORITHM            <b>[optional]</b> cub::BlockStoreAlgorithm tuning policy enumeration.  default: cub::BLOCK_STORE_DIRECT.
+ * \tparam MODIFIER             <b>[optional]</b> cub::PtxStoreModifier cache modifier.  default: cub::STORE_DEFAULT.
+ * \tparam WARP_TIME_SLICING    <b>[optional]</b> For transposition-based cub::BlockStoreAlgorithm parameterizations that utilize shared memory: When \p true, only use enough shared memory for a single warp's worth of data, time-slicing the block-wide exchange over multiple synchronized rounds (default: false)
+ *
+ * \par A Simple Example
+ * \blockcollective{BlockStore}
+ * \par
+ * The code snippet below illustrates the storing of a "blocked" arrangement
+ * of 512 integers across 128 threads (where each thread owns 4 consecutive items)
+ * into a linear segment of memory.  The store is specialized for \p BLOCK_STORE_WARP_TRANSPOSE,
+ * meaning items are locally reordered among threads so that memory references will be
+ * efficiently coalesced using a warp-striped access pattern.
+ * \par
+ * \code
+ * #include <cub/cub.cuh>
+ *
+ * __global__ void ExampleKernel(int *d_data, ...)
+ * {
+ *     // Specialize BlockStore for 128 threads owning 4 integer items each
+ *     typedef cub::BlockStore<int*, 128, 4, BLOCK_STORE_WARP_TRANSPOSE> BlockStore;
+ *
+ *     // Allocate shared memory for BlockStore
+ *     __shared__ typename BlockStore::TempStorage temp_storage;
+ *
+ *     // Obtain a segment of consecutive items that are blocked across threads
+ *     int thread_data[4];
+ *     ...
+ *
+ *     // Store items to linear memory
+ *     int thread_data[4];
+ *     BlockStore(temp_storage).Store(d_data, thread_data);
+ *
+ * \endcode
+ * \par
+ * Suppose the set of \p thread_data across the block of threads is
+ * <tt>{ [0,1,2,3], [4,5,6,7], ..., [508,509,510,511] }</tt>.
+ * The output \p d_data will be <tt>0, 1, 2, 3, 4, 5, ...</tt>.
+ *
+ */
+template <
+    typename                OutputIteratorRA,
+    int                     BLOCK_THREADS,
+    int                     ITEMS_PER_THREAD,
+    BlockStoreAlgorithm     ALGORITHM           = BLOCK_STORE_DIRECT,
+    PtxStoreModifier        MODIFIER            = STORE_DEFAULT,
+    bool                    WARP_TIME_SLICING   = false>
+class BlockStore
+{
+private:
+    /******************************************************************************
+     * Constants and typed definitions
+     ******************************************************************************/
+
+    // Data type of input iterator
+    typedef typename std::iterator_traits<OutputIteratorRA>::value_type T;
+
+
+    /******************************************************************************
+     * Algorithmic variants
+     ******************************************************************************/
+
+    /// Store helper
+    template <BlockStoreAlgorithm _POLICY, int DUMMY = 0>
+    struct StoreInternal;
+
+
+    /**
+     * BLOCK_STORE_DIRECT specialization of store helper
+     */
+    template <int DUMMY>
+    struct StoreInternal<BLOCK_STORE_DIRECT, DUMMY>
+    {
+        /// Shared memory storage layout type
+        typedef NullType TempStorage;
+
+        /// Linear thread-id
+        int linear_tid;
+
+        /// Constructor
+        __device__ __forceinline__ StoreInternal(
+            TempStorage &temp_storage,
+            int linear_tid)
+        :
+            linear_tid(linear_tid)
+        {}
+
+        /// Store items into a linear segment of memory
+        __device__ __forceinline__ void Store(
+            OutputIteratorRA    block_itr,                  ///< [in] The thread block's base output iterator for storing to
+            T                   (&items)[ITEMS_PER_THREAD]) ///< [in] Data to store
+        {
+            StoreBlocked<MODIFIER>(linear_tid, block_itr, items);
+        }
+
+        /// Store items into a linear segment of memory, guarded by range
+        __device__ __forceinline__ void Store(
+            OutputIteratorRA    block_itr,                  ///< [in] The thread block's base output iterator for storing to
+            T                   (&items)[ITEMS_PER_THREAD], ///< [in] Data to store
+            int                 valid_items)                ///< [in] Number of valid items to write
+        {
+            StoreBlocked<MODIFIER>(linear_tid, block_itr, items, valid_items);
+        }
+    };
+
+
+    /**
+     * BLOCK_STORE_VECTORIZE specialization of store helper
+     */
+    template <int DUMMY>
+    struct StoreInternal<BLOCK_STORE_VECTORIZE, DUMMY>
+    {
+        /// Shared memory storage layout type
+        typedef NullType TempStorage;
+
+        /// Linear thread-id
+        int linear_tid;
+
+        /// Constructor
+        __device__ __forceinline__ StoreInternal(
+            TempStorage &temp_storage,
+            int linear_tid)
+        :
+            linear_tid(linear_tid)
+        {}
+
+        /// Store items into a linear segment of memory, specialized for native pointer types (attempts vectorization)
+        __device__ __forceinline__ void Store(
+            T                   *block_ptr,                 ///< [in] The thread block's base output iterator for storing to
+            T                   (&items)[ITEMS_PER_THREAD]) ///< [in] Data to store
+        {
+            StoreBlockedVectorized<MODIFIER>(linear_tid, block_ptr, items);
+        }
+
+        /// Store items into a linear segment of memory, specialized for opaque input iterators (skips vectorization)
+        template <typename _OutputIteratorRA>
+        __device__ __forceinline__ void Store(
+            _OutputIteratorRA   block_itr,                  ///< [in] The thread block's base output iterator for storing to
+            T                   (&items)[ITEMS_PER_THREAD]) ///< [in] Data to store
+        {
+            StoreBlocked<MODIFIER>(linear_tid, block_itr, items);
+        }
+
+        /// Store items into a linear segment of memory, guarded by range
+        __device__ __forceinline__ void Store(
+            OutputIteratorRA    block_itr,                  ///< [in] The thread block's base output iterator for storing to
+            T                   (&items)[ITEMS_PER_THREAD], ///< [in] Data to store
+            int                 valid_items)                ///< [in] Number of valid items to write
+        {
+            StoreBlocked<MODIFIER>(linear_tid, block_itr, items, valid_items);
+        }
+    };
+
+
+    /**
+     * BLOCK_STORE_TRANSPOSE specialization of store helper
+     */
+    template <int DUMMY>
+    struct StoreInternal<BLOCK_STORE_TRANSPOSE, DUMMY>
+    {
+        // BlockExchange utility type for keys
+        typedef BlockExchange<T, BLOCK_THREADS, ITEMS_PER_THREAD, WARP_TIME_SLICING> BlockExchange;
+
+        /// Shared memory storage layout type
+        typedef typename BlockExchange::TempStorage _TempStorage;
+
+        /// Alias wrapper allowing storage to be unioned
+        struct TempStorage : Uninitialized<_TempStorage> {};
+
+        /// Thread reference to shared storage
+        _TempStorage &temp_storage;
+
+        /// Linear thread-id
+        int linear_tid;
+
+        /// Constructor
+        __device__ __forceinline__ StoreInternal(
+            TempStorage &temp_storage,
+            int linear_tid)
+        :
+            temp_storage(temp_storage.Alias()),
+            linear_tid(linear_tid)
+        {}
+
+        /// Store items into a linear segment of memory
+        __device__ __forceinline__ void Store(
+            OutputIteratorRA    block_itr,                  ///< [in] The thread block's base output iterator for storing to
+            T                   (&items)[ITEMS_PER_THREAD]) ///< [in] Data to store
+        {
+            BlockExchange(temp_storage).BlockedToStriped(items);
+            StoreStriped<MODIFIER, BLOCK_THREADS>(linear_tid, block_itr, items);
+        }
+
+        /// Store items into a linear segment of memory, guarded by range
+        __device__ __forceinline__ void Store(
+            OutputIteratorRA    block_itr,                  ///< [in] The thread block's base output iterator for storing to
+            T                   (&items)[ITEMS_PER_THREAD], ///< [in] Data to store
+            int                 valid_items)                ///< [in] Number of valid items to write
+        {
+            BlockExchange(temp_storage).BlockedToStriped(items);
+            StoreStriped<MODIFIER, BLOCK_THREADS>(linear_tid, block_itr, items, valid_items);
+        }
+    };
+
+
+    /**
+     * BLOCK_STORE_WARP_TRANSPOSE specialization of store helper
+     */
+    template <int DUMMY>
+    struct StoreInternal<BLOCK_STORE_WARP_TRANSPOSE, DUMMY>
+    {
+        enum
+        {
+            WARP_THREADS = PtxArchProps::WARP_THREADS
+        };
+
+        // Assert BLOCK_THREADS must be a multiple of WARP_THREADS
+        CUB_STATIC_ASSERT((BLOCK_THREADS % WARP_THREADS == 0), "BLOCK_THREADS must be a multiple of WARP_THREADS");
+
+        // BlockExchange utility type for keys
+        typedef BlockExchange<T, BLOCK_THREADS, ITEMS_PER_THREAD, WARP_TIME_SLICING> BlockExchange;
+
+        /// Shared memory storage layout type
+        typedef typename BlockExchange::TempStorage _TempStorage;
+
+        /// Alias wrapper allowing storage to be unioned
+        struct TempStorage : Uninitialized<_TempStorage> {};
+
+        /// Thread reference to shared storage
+        _TempStorage &temp_storage;
+
+        /// Linear thread-id
+        int linear_tid;
+
+        /// Constructor
+        __device__ __forceinline__ StoreInternal(
+            TempStorage &temp_storage,
+            int linear_tid)
+        :
+            temp_storage(temp_storage.Alias()),
+            linear_tid(linear_tid)
+        {}
+
+        /// Store items into a linear segment of memory
+        __device__ __forceinline__ void Store(
+            OutputIteratorRA    block_itr,                  ///< [in] The thread block's base output iterator for storing to
+            T                   (&items)[ITEMS_PER_THREAD]) ///< [in] Data to store
+        {
+            BlockExchange(temp_storage).BlockedToWarpStriped(items);
+            StoreWarpStriped<MODIFIER>(linear_tid, block_itr, items);
+        }
+
+        /// Store items into a linear segment of memory, guarded by range
+        __device__ __forceinline__ void Store(
+            OutputIteratorRA    block_itr,                  ///< [in] The thread block's base output iterator for storing to
+            T                   (&items)[ITEMS_PER_THREAD], ///< [in] Data to store
+            int                 valid_items)                ///< [in] Number of valid items to write
+        {
+            BlockExchange(temp_storage).BlockedToWarpStriped(items);
+            StoreWarpStriped<MODIFIER>(linear_tid, block_itr, items, valid_items);
+        }
+    };
+
+    /******************************************************************************
+     * Type definitions
+     ******************************************************************************/
+
+    /// Internal load implementation to use
+    typedef StoreInternal<ALGORITHM> InternalStore;
+
+
+    /// Shared memory storage layout type
+    typedef typename InternalStore::TempStorage _TempStorage;
+
+
+    /******************************************************************************
+     * Utility methods
+     ******************************************************************************/
+
+    /// Internal storage allocator
+    __device__ __forceinline__ _TempStorage& PrivateStorage()
+    {
+        __shared__ _TempStorage private_storage;
+        return private_storage;
+    }
+
+
+    /******************************************************************************
+     * Thread fields
+     ******************************************************************************/
+
+    /// Thread reference to shared storage
+    _TempStorage &temp_storage;
+
+    /// Linear thread-id
+    int linear_tid;
+
+public:
+
+
+    /// \smemstorage{BlockStore}
+    struct TempStorage : Uninitialized<_TempStorage> {};
+
+
+    /******************************************************************//**
+     * \name Collective constructors
+     *********************************************************************/
+    //@{
+
+    /**
+     * \brief Collective constructor for 1D thread blocks using a private static allocation of shared memory as temporary storage.  Threads are identified using <tt>threadIdx.x</tt>.
+     */
+    __device__ __forceinline__ BlockStore()
+    :
+        temp_storage(PrivateStorage()),
+        linear_tid(threadIdx.x)
+    {}
+
+
+    /**
+     * \brief Collective constructor for 1D thread blocks using the specified memory allocation as temporary storage.  Threads are identified using <tt>threadIdx.x</tt>.
+     */
+    __device__ __forceinline__ BlockStore(
+        TempStorage &temp_storage)             ///< [in] Reference to memory allocation having layout type TempStorage
+    :
+        temp_storage(temp_storage.Alias()),
+        linear_tid(threadIdx.x)
+    {}
+
+
+    /**
+     * \brief Collective constructor using a private static allocation of shared memory as temporary storage.  Each thread is identified using the supplied linear thread identifier
+     */
+    __device__ __forceinline__ BlockStore(
+        int linear_tid)                        ///< [in] A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
+    :
+        temp_storage(PrivateStorage()),
+        linear_tid(linear_tid)
+    {}
+
+
+    /**
+     * \brief Collective constructor using the specified memory allocation as temporary storage.  Each thread is identified using the supplied linear thread identifier.
+     */
+    __device__ __forceinline__ BlockStore(
+        TempStorage &temp_storage,             ///< [in] Reference to memory allocation having layout type TempStorage
+        int linear_tid)                        ///< [in] <b>[optional]</b> A suitable 1D thread-identifier for the calling thread (e.g., <tt>(threadIdx.y * blockDim.x) + linear_tid</tt> for 2D thread blocks)
+    :
+        temp_storage(temp_storage.Alias()),
+        linear_tid(linear_tid)
+    {}
+
+
+    //@}  end member group
+    /******************************************************************//**
+     * \name Data movement
+     *********************************************************************/
+    //@{
+
+
+    /**
+     * \brief Store items into a linear segment of memory.
+     *
+     * \blocked
+     *
+     * The code snippet below illustrates the storing of a "blocked" arrangement
+     * of 512 integers across 128 threads (where each thread owns 4 consecutive items)
+     * into a linear segment of memory.  The store is specialized for \p BLOCK_STORE_WARP_TRANSPOSE,
+     * meaning items are locally reordered among threads so that memory references will be
+     * efficiently coalesced using a warp-striped access pattern.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(int *d_data, ...)
+     * {
+     *     // Specialize BlockStore for 128 threads owning 4 integer items each
+     *     typedef cub::BlockStore<int*, 128, 4, BLOCK_STORE_WARP_TRANSPOSE> BlockStore;
+     *
+     *     // Allocate shared memory for BlockStore
+     *     __shared__ typename BlockStore::TempStorage temp_storage;
+     *
+     *     // Obtain a segment of consecutive items that are blocked across threads
+     *     int thread_data[4];
+     *     ...
+     *
+     *     // Store items to linear memory
+     *     int thread_data[4];
+     *     BlockStore(temp_storage).Store(d_data, thread_data);
+     *
+     * \endcode
+     * \par
+     * Suppose the set of \p thread_data across the block of threads is
+     * <tt>{ [0,1,2,3], [4,5,6,7], ..., [508,509,510,511] }</tt>.
+     * The output \p d_data will be <tt>0, 1, 2, 3, 4, 5, ...</tt>.
+     *
+     */
+    __device__ __forceinline__ void Store(
+        OutputIteratorRA    block_itr,                  ///< [in] The thread block's base output iterator for storing to
+        T                   (&items)[ITEMS_PER_THREAD]) ///< [in] Data to store
+    {
+        InternalStore(temp_storage, linear_tid).Store(block_itr, items);
+    }
+
+    /**
+     * \brief Store items into a linear segment of memory, guarded by range.
+     *
+     * \blocked
+     *
+     * The code snippet below illustrates the guarded storing of a "blocked" arrangement
+     * of 512 integers across 128 threads (where each thread owns 4 consecutive items)
+     * into a linear segment of memory.  The store is specialized for \p BLOCK_STORE_WARP_TRANSPOSE,
+     * meaning items are locally reordered among threads so that memory references will be
+     * efficiently coalesced using a warp-striped access pattern.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(int *d_data, int valid_items, ...)
+     * {
+     *     // Specialize BlockStore for 128 threads owning 4 integer items each
+     *     typedef cub::BlockStore<int*, 128, 4, BLOCK_STORE_WARP_TRANSPOSE> BlockStore;
+     *
+     *     // Allocate shared memory for BlockStore
+     *     __shared__ typename BlockStore::TempStorage temp_storage;
+     *
+     *     // Obtain a segment of consecutive items that are blocked across threads
+     *     int thread_data[4];
+     *     ...
+     *
+     *     // Store items to linear memory
+     *     int thread_data[4];
+     *     BlockStore(temp_storage).Store(d_data, thread_data, valid_items);
+     *
+     * \endcode
+     * \par
+     * Suppose the set of \p thread_data across the block of threads is
+     * <tt>{ [0,1,2,3], [4,5,6,7], ..., [508,509,510,511] }</tt> and \p valid_items is \p 5.
+     * The output \p d_data will be <tt>0, 1, 2, 3, 4, ?, ?, ?, ...</tt>, with
+     * only the first two threads being unmasked to store portions of valid data.
+     *
+     */
+    __device__ __forceinline__ void Store(
+        OutputIteratorRA    block_itr,                  ///< [in] The thread block's base output iterator for storing to
+        T                   (&items)[ITEMS_PER_THREAD], ///< [in] Data to store
+        int                 valid_items)                ///< [in] Number of valid items to write
+    {
+        InternalStore(temp_storage, linear_tid).Store(block_itr, items, valid_items);
+    }
+};
+
+/** @} */       // end group BlockModule
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
+
diff --git a/lib/kokkos/TPL/cub/block/specializations/block_histogram_atomic.cuh b/lib/kokkos/TPL/cub/block/specializations/block_histogram_atomic.cuh
new file mode 100755
index 0000000000..ecc980098c
--- /dev/null
+++ b/lib/kokkos/TPL/cub/block/specializations/block_histogram_atomic.cuh
@@ -0,0 +1,85 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * The cub::BlockHistogramAtomic class provides atomic-based methods for constructing block-wide histograms from data samples partitioned across a CUDA thread block.
+ */
+
+#pragma once
+
+#include "../../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+/**
+ * \brief The BlockHistogramAtomic class provides atomic-based methods for constructing block-wide histograms from data samples partitioned across a CUDA thread block.
+ */
+template <
+    typename                T,
+    int                     BLOCK_THREADS,
+    int                     ITEMS_PER_THREAD,
+    int                     BINS>
+struct BlockHistogramAtomic
+{
+    /// Shared memory storage layout type
+    struct TempStorage {};
+
+
+    /// Constructor
+    __device__ __forceinline__ BlockHistogramAtomic(
+        TempStorage     &temp_storage,
+        int             linear_tid)
+    {}
+
+
+    /// Composite data onto an existing histogram
+    template <
+        typename            HistoCounter>
+    __device__ __forceinline__ void Composite(
+        T                   (&items)[ITEMS_PER_THREAD],     ///< [in] Calling thread's input values to histogram
+        HistoCounter        histogram[BINS])                 ///< [out] Reference to shared/global memory histogram
+    {
+        // Update histogram
+        #pragma unroll
+        for (int i = 0; i < ITEMS_PER_THREAD; ++i)
+        {
+              atomicAdd(histogram + items[i], 1);
+        }
+    }
+
+};
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
+
diff --git a/lib/kokkos/TPL/cub/block/specializations/block_histogram_sort.cuh b/lib/kokkos/TPL/cub/block/specializations/block_histogram_sort.cuh
new file mode 100755
index 0000000000..e81edec6c3
--- /dev/null
+++ b/lib/kokkos/TPL/cub/block/specializations/block_histogram_sort.cuh
@@ -0,0 +1,197 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * The cub::BlockHistogramSort class provides sorting-based methods for constructing block-wide histograms from data samples partitioned across a CUDA thread block.
+ */
+
+#pragma once
+
+#include "../../block/block_radix_sort.cuh"
+#include "../../block/block_discontinuity.cuh"
+#include "../../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+
+/**
+ * \brief The BlockHistogramSort class provides sorting-based methods for constructing block-wide histograms from data samples partitioned across a CUDA thread block.
+ */
+template <
+    typename                T,
+    int                     BLOCK_THREADS,
+    int                     ITEMS_PER_THREAD,
+    int                     BINS>
+struct BlockHistogramSort
+{
+    // Parameterize BlockRadixSort type for our thread block
+    typedef BlockRadixSort<T, BLOCK_THREADS, ITEMS_PER_THREAD> BlockRadixSortT;
+
+    // Parameterize BlockDiscontinuity type for our thread block
+    typedef BlockDiscontinuity<T, BLOCK_THREADS> BlockDiscontinuityT;
+
+    // Shared memory
+    union _TempStorage
+    {
+        // Storage for sorting bin values
+        typename BlockRadixSortT::TempStorage sort;
+
+        struct
+        {
+            // Storage for detecting discontinuities in the tile of sorted bin values
+            typename BlockDiscontinuityT::TempStorage flag;
+
+            // Storage for noting begin/end offsets of bin runs in the tile of sorted bin values
+            unsigned int run_begin[BINS];
+            unsigned int run_end[BINS];
+        };
+    };
+
+
+    /// Alias wrapper allowing storage to be unioned
+    struct TempStorage : Uninitialized<_TempStorage> {};
+
+
+    // Thread fields
+    _TempStorage &temp_storage;
+    int linear_tid;
+
+
+    /// Constructor
+    __device__ __forceinline__ BlockHistogramSort(
+        TempStorage     &temp_storage,
+        int             linear_tid)
+    :
+        temp_storage(temp_storage.Alias()),
+        linear_tid(linear_tid)
+    {}
+
+
+    // Discontinuity functor
+    struct DiscontinuityOp
+    {
+        // Reference to temp_storage
+        _TempStorage &temp_storage;
+
+        // Constructor
+        __device__ __forceinline__ DiscontinuityOp(_TempStorage &temp_storage) :
+            temp_storage(temp_storage)
+        {}
+
+        // Discontinuity predicate
+        __device__ __forceinline__ bool operator()(const T &a, const T &b, unsigned int b_index)
+        {
+            if (a != b)
+            {
+                // Note the begin/end offsets in shared storage
+                temp_storage.run_begin[b] = b_index;
+                temp_storage.run_end[a] = b_index;
+
+                return true;
+            }
+            else
+            {
+                return false;
+            }
+        }
+    };
+
+
+    // Composite data onto an existing histogram
+    template <
+        typename            HistoCounter>
+    __device__ __forceinline__ void Composite(
+        T                   (&items)[ITEMS_PER_THREAD],     ///< [in] Calling thread's input values to histogram
+        HistoCounter        histogram[BINS])                 ///< [out] Reference to shared/global memory histogram
+    {
+        enum { TILE_SIZE = BLOCK_THREADS * ITEMS_PER_THREAD };
+
+        // Sort bytes in blocked arrangement
+        BlockRadixSortT(temp_storage.sort, linear_tid).Sort(items);
+
+        __syncthreads();
+
+        // Initialize the shared memory's run_begin and run_end for each bin
+        int histo_offset = 0;
+
+        #pragma unroll
+        for(; histo_offset + BLOCK_THREADS <= BINS; histo_offset += BLOCK_THREADS)
+        {
+            temp_storage.run_begin[histo_offset + linear_tid] = TILE_SIZE;
+            temp_storage.run_end[histo_offset + linear_tid] = TILE_SIZE;
+        }
+        // Finish up with guarded initialization if necessary
+        if ((BINS % BLOCK_THREADS != 0) && (histo_offset + linear_tid < BINS))
+        {
+            temp_storage.run_begin[histo_offset + linear_tid] = TILE_SIZE;
+            temp_storage.run_end[histo_offset + linear_tid] = TILE_SIZE;
+        }
+
+        __syncthreads();
+
+        int flags[ITEMS_PER_THREAD];    // unused
+
+        // Compute head flags to demarcate contiguous runs of the same bin in the sorted tile
+        DiscontinuityOp flag_op(temp_storage);
+        BlockDiscontinuityT(temp_storage.flag, linear_tid).FlagHeads(flags, items, flag_op);
+
+        // Update begin for first item
+        if (linear_tid == 0) temp_storage.run_begin[items[0]] = 0;
+
+        __syncthreads();
+
+        // Composite into histogram
+        histo_offset = 0;
+
+        #pragma unroll
+        for(; histo_offset + BLOCK_THREADS <= BINS; histo_offset += BLOCK_THREADS)
+        {
+            int thread_offset = histo_offset + linear_tid;
+            HistoCounter count = temp_storage.run_end[thread_offset] - temp_storage.run_begin[thread_offset];
+            histogram[thread_offset] += count;
+        }
+        // Finish up with guarded composition if necessary
+        if ((BINS % BLOCK_THREADS != 0) && (histo_offset + linear_tid < BINS))
+        {
+            int thread_offset = histo_offset + linear_tid;
+            HistoCounter count = temp_storage.run_end[thread_offset] - temp_storage.run_begin[thread_offset];
+            histogram[thread_offset] += count;
+        }
+    }
+
+};
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
+
diff --git a/lib/kokkos/TPL/cub/block/specializations/block_reduce_raking.cuh b/lib/kokkos/TPL/cub/block/specializations/block_reduce_raking.cuh
new file mode 100755
index 0000000000..434d25a872
--- /dev/null
+++ b/lib/kokkos/TPL/cub/block/specializations/block_reduce_raking.cuh
@@ -0,0 +1,214 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * cub::BlockReduceRaking provides raking-based methods of parallel reduction across a CUDA threadblock
+ */
+
+#pragma once
+
+#include "../../block/block_raking_layout.cuh"
+#include "../../warp/warp_reduce.cuh"
+#include "../../thread/thread_reduce.cuh"
+#include "../../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+/**
+ * \brief BlockReduceRaking provides raking-based methods of parallel reduction across a CUDA threadblock
+ */
+template <
+    typename    T,              ///< Data type being reduced
+    int         BLOCK_THREADS>  ///< The thread block size in threads
+struct BlockReduceRaking
+{
+    /// Layout type for padded threadblock raking grid
+    typedef BlockRakingLayout<T, BLOCK_THREADS, 1> BlockRakingLayout;
+
+    ///  WarpReduce utility type
+    typedef typename WarpReduce<T, 1, BlockRakingLayout::RAKING_THREADS>::InternalWarpReduce WarpReduce;
+
+    /// Constants
+    enum
+    {
+        /// Number of raking threads
+        RAKING_THREADS = BlockRakingLayout::RAKING_THREADS,
+
+        /// Number of raking elements per warp synchronous raking thread
+        SEGMENT_LENGTH = BlockRakingLayout::SEGMENT_LENGTH,
+
+        /// Cooperative work can be entirely warp synchronous
+        WARP_SYNCHRONOUS = (RAKING_THREADS == BLOCK_THREADS),
+
+        /// Whether or not warp-synchronous reduction should be unguarded (i.e., the warp-reduction elements is a power of two
+        WARP_SYNCHRONOUS_UNGUARDED = ((RAKING_THREADS & (RAKING_THREADS - 1)) == 0),
+
+        /// Whether or not accesses into smem are unguarded
+        RAKING_UNGUARDED = BlockRakingLayout::UNGUARDED,
+
+    };
+
+
+    /// Shared memory storage layout type
+    struct _TempStorage
+    {
+        typename WarpReduce::TempStorage            warp_storage;        ///< Storage for warp-synchronous reduction
+        typename BlockRakingLayout::TempStorage     raking_grid;         ///< Padded threadblock raking grid
+    };
+
+
+    /// Alias wrapper allowing storage to be unioned
+    struct TempStorage : Uninitialized<_TempStorage> {};
+
+
+    // Thread fields
+    _TempStorage &temp_storage;
+    int linear_tid;
+
+
+    /// Constructor
+    __device__ __forceinline__ BlockReduceRaking(
+        TempStorage &temp_storage,
+        int linear_tid)
+    :
+        temp_storage(temp_storage.Alias()),
+        linear_tid(linear_tid)
+    {}
+
+
+    /// Computes a threadblock-wide reduction using addition (+) as the reduction operator. The first num_valid threads each contribute one reduction partial.  The return value is only valid for thread<sub>0</sub>.
+    template <bool FULL_TILE>
+    __device__ __forceinline__ T Sum(
+        T                   partial,            ///< [in] Calling thread's input partial reductions
+        int                 num_valid)          ///< [in] Number of valid elements (may be less than BLOCK_THREADS)
+    {
+        cub::Sum reduction_op;
+
+        if (WARP_SYNCHRONOUS)
+        {
+            // Short-circuit directly to warp synchronous reduction (unguarded if active threads is a power-of-two)
+            partial = WarpReduce(temp_storage.warp_storage, 0, linear_tid).template Sum<FULL_TILE, SEGMENT_LENGTH>(
+                partial,
+                num_valid);
+        }
+        else
+        {
+            // Place partial into shared memory grid.
+            *BlockRakingLayout::PlacementPtr(temp_storage.raking_grid, linear_tid) = partial;
+
+            __syncthreads();
+
+            // Reduce parallelism to one warp
+            if (linear_tid < RAKING_THREADS)
+            {
+                // Raking reduction in grid
+                T *raking_segment = BlockRakingLayout::RakingPtr(temp_storage.raking_grid, linear_tid);
+                partial = raking_segment[0];
+
+                #pragma unroll
+                for (int ITEM = 1; ITEM < SEGMENT_LENGTH; ITEM++)
+                {
+                    // Update partial if addend is in range
+                    if ((FULL_TILE && RAKING_UNGUARDED) || ((linear_tid * SEGMENT_LENGTH) + ITEM < num_valid))
+                    {
+                        partial = reduction_op(partial, raking_segment[ITEM]);
+                    }
+                }
+
+                partial = WarpReduce(temp_storage.warp_storage, 0, linear_tid).template Sum<FULL_TILE && RAKING_UNGUARDED, SEGMENT_LENGTH>(
+                    partial,
+                    num_valid);
+            }
+        }
+
+        return partial;
+    }
+
+
+    /// Computes a threadblock-wide reduction using the specified reduction operator. The first num_valid threads each contribute one reduction partial.  The return value is only valid for thread<sub>0</sub>.
+    template <
+        bool                FULL_TILE,
+        typename            ReductionOp>
+    __device__ __forceinline__ T Reduce(
+        T                   partial,            ///< [in] Calling thread's input partial reductions
+        int                 num_valid,          ///< [in] Number of valid elements (may be less than BLOCK_THREADS)
+        ReductionOp         reduction_op)       ///< [in] Binary reduction operator
+    {
+        if (WARP_SYNCHRONOUS)
+        {
+            // Short-circuit directly to warp synchronous reduction (unguarded if active threads is a power-of-two)
+            partial = WarpReduce(temp_storage.warp_storage, 0, linear_tid).template Reduce<FULL_TILE, SEGMENT_LENGTH>(
+                partial,
+                num_valid,
+                reduction_op);
+        }
+        else
+        {
+            // Place partial into shared memory grid.
+            *BlockRakingLayout::PlacementPtr(temp_storage.raking_grid, linear_tid) = partial;
+
+            __syncthreads();
+
+            // Reduce parallelism to one warp
+            if (linear_tid < RAKING_THREADS)
+            {
+                // Raking reduction in grid
+                T *raking_segment = BlockRakingLayout::RakingPtr(temp_storage.raking_grid, linear_tid);
+                partial = raking_segment[0];
+
+                #pragma unroll
+                for (int ITEM = 1; ITEM < SEGMENT_LENGTH; ITEM++)
+                {
+                    // Update partial if addend is in range
+                    if ((FULL_TILE && RAKING_UNGUARDED) || ((linear_tid * SEGMENT_LENGTH) + ITEM < num_valid))
+                    {
+                        partial = reduction_op(partial, raking_segment[ITEM]);
+                    }
+                }
+
+                partial = WarpReduce(temp_storage.warp_storage, 0, linear_tid).template Reduce<FULL_TILE && RAKING_UNGUARDED, SEGMENT_LENGTH>(
+                    partial,
+                    num_valid,
+                    reduction_op);
+            }
+        }
+
+        return partial;
+    }
+
+};
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
+
diff --git a/lib/kokkos/TPL/cub/block/specializations/block_reduce_warp_reductions.cuh b/lib/kokkos/TPL/cub/block/specializations/block_reduce_warp_reductions.cuh
new file mode 100755
index 0000000000..0e316dd17e
--- /dev/null
+++ b/lib/kokkos/TPL/cub/block/specializations/block_reduce_warp_reductions.cuh
@@ -0,0 +1,198 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * cub::BlockReduceWarpReductions provides variants of warp-reduction-based parallel reduction across a CUDA threadblock
+ */
+
+#pragma once
+
+#include "../../warp/warp_reduce.cuh"
+#include "../../util_arch.cuh"
+#include "../../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+/**
+ * \brief BlockReduceWarpReductions provides variants of warp-reduction-based parallel reduction across a CUDA threadblock
+ */
+template <
+    typename    T,              ///< Data type being reduced
+    int         BLOCK_THREADS>  ///< The thread block size in threads
+struct BlockReduceWarpReductions
+{
+    /// Constants
+    enum
+    {
+        /// Number of active warps
+        WARPS = (BLOCK_THREADS + PtxArchProps::WARP_THREADS - 1) / PtxArchProps::WARP_THREADS,
+
+        /// The logical warp size for warp reductions
+        LOGICAL_WARP_SIZE = CUB_MIN(BLOCK_THREADS, PtxArchProps::WARP_THREADS),
+
+        /// Whether or not the logical warp size evenly divides the threadblock size
+        EVEN_WARP_MULTIPLE = (BLOCK_THREADS % LOGICAL_WARP_SIZE == 0)
+    };
+
+
+    ///  WarpReduce utility type
+    typedef typename WarpReduce<T, WARPS, LOGICAL_WARP_SIZE>::InternalWarpReduce WarpReduce;
+
+
+    /// Shared memory storage layout type
+    struct _TempStorage
+    {
+        typename WarpReduce::TempStorage    warp_reduce;                ///< Buffer for warp-synchronous scan
+        T                                   warp_aggregates[WARPS];     ///< Shared totals from each warp-synchronous scan
+        T                                   block_prefix;               ///< Shared prefix for the entire threadblock
+    };
+
+    /// Alias wrapper allowing storage to be unioned
+    struct TempStorage : Uninitialized<_TempStorage> {};
+
+
+    // Thread fields
+    _TempStorage &temp_storage;
+    int linear_tid;
+    int warp_id;
+    int lane_id;
+
+
+    /// Constructor
+    __device__ __forceinline__ BlockReduceWarpReductions(
+        TempStorage &temp_storage,
+        int linear_tid)
+    :
+        temp_storage(temp_storage.Alias()),
+        linear_tid(linear_tid),
+        warp_id((BLOCK_THREADS <= PtxArchProps::WARP_THREADS) ?
+            0 :
+            linear_tid / PtxArchProps::WARP_THREADS),
+        lane_id((BLOCK_THREADS <= PtxArchProps::WARP_THREADS) ?
+            linear_tid :
+            linear_tid % PtxArchProps::WARP_THREADS)
+    {}
+
+
+    /// Returns block-wide aggregate in <em>thread</em><sub>0</sub>.
+    template <
+        bool                FULL_TILE,
+        typename            ReductionOp>
+    __device__ __forceinline__ T ApplyWarpAggregates(
+        ReductionOp         reduction_op,       ///< [in] Binary scan operator
+        T                   warp_aggregate,     ///< [in] <b>[<em>lane</em><sub>0</sub>s only]</b> Warp-wide aggregate reduction of input items
+        int                 num_valid)          ///< [in] Number of valid elements (may be less than BLOCK_THREADS)
+    {
+        // Share lane aggregates
+        if (lane_id == 0)
+        {
+            temp_storage.warp_aggregates[warp_id] = warp_aggregate;
+        }
+
+        __syncthreads();
+
+        // Update total aggregate in warp 0, lane 0
+        if (linear_tid == 0)
+        {
+            #pragma unroll
+            for (int SUCCESSOR_WARP = 1; SUCCESSOR_WARP < WARPS; SUCCESSOR_WARP++)
+            {
+                if (FULL_TILE || (SUCCESSOR_WARP * LOGICAL_WARP_SIZE < num_valid))
+                {
+                    warp_aggregate = reduction_op(warp_aggregate, temp_storage.warp_aggregates[SUCCESSOR_WARP]);
+                }
+            }
+        }
+
+        return warp_aggregate;
+    }
+
+
+    /// Computes a threadblock-wide reduction using addition (+) as the reduction operator. The first num_valid threads each contribute one reduction partial.  The return value is only valid for thread<sub>0</sub>.
+    template <bool FULL_TILE>
+    __device__ __forceinline__ T Sum(
+        T                   input,          ///< [in] Calling thread's input partial reductions
+        int                 num_valid)      ///< [in] Number of valid elements (may be less than BLOCK_THREADS)
+    {
+        cub::Sum     reduction_op;
+        unsigned int    warp_offset = warp_id * LOGICAL_WARP_SIZE;
+        unsigned int    warp_num_valid = (FULL_TILE && EVEN_WARP_MULTIPLE) ?
+                            LOGICAL_WARP_SIZE :
+                            (warp_offset < num_valid) ?
+                                num_valid - warp_offset :
+                                0;
+
+        // Warp reduction in every warp
+        T warp_aggregate = WarpReduce(temp_storage.warp_reduce, warp_id, lane_id).template Sum<(FULL_TILE && EVEN_WARP_MULTIPLE), 1>(
+            input,
+            warp_num_valid);
+
+        // Update outputs and block_aggregate with warp-wide aggregates from lane-0s
+        return ApplyWarpAggregates<FULL_TILE>(reduction_op, warp_aggregate, num_valid);
+    }
+
+
+    /// Computes a threadblock-wide reduction using the specified reduction operator. The first num_valid threads each contribute one reduction partial.  The return value is only valid for thread<sub>0</sub>.
+    template <
+        bool                FULL_TILE,
+        typename            ReductionOp>
+    __device__ __forceinline__ T Reduce(
+        T                   input,              ///< [in] Calling thread's input partial reductions
+        int                 num_valid,          ///< [in] Number of valid elements (may be less than BLOCK_THREADS)
+        ReductionOp         reduction_op)       ///< [in] Binary reduction operator
+    {
+        unsigned int    warp_id = (WARPS == 1) ? 0 : (linear_tid / LOGICAL_WARP_SIZE);
+        unsigned int    warp_offset = warp_id * LOGICAL_WARP_SIZE;
+        unsigned int    warp_num_valid = (FULL_TILE && EVEN_WARP_MULTIPLE) ?
+                            LOGICAL_WARP_SIZE :
+                            (warp_offset < num_valid) ?
+                                num_valid - warp_offset :
+                                0;
+
+        // Warp reduction in every warp
+        T warp_aggregate = WarpReduce(temp_storage.warp_reduce, warp_id, lane_id).template Reduce<(FULL_TILE && EVEN_WARP_MULTIPLE), 1>(
+            input,
+            warp_num_valid,
+            reduction_op);
+
+        // Update outputs and block_aggregate with warp-wide aggregates from lane-0s
+        return ApplyWarpAggregates<FULL_TILE>(reduction_op, warp_aggregate, num_valid);
+    }
+
+};
+
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
+
diff --git a/lib/kokkos/TPL/cub/block/specializations/block_scan_raking.cuh b/lib/kokkos/TPL/cub/block/specializations/block_scan_raking.cuh
new file mode 100755
index 0000000000..75e15d95cf
--- /dev/null
+++ b/lib/kokkos/TPL/cub/block/specializations/block_scan_raking.cuh
@@ -0,0 +1,761 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+
+/**
+ * \file
+ * cub::BlockScanRaking provides variants of raking-based parallel prefix scan across a CUDA threadblock.
+ */
+
+#pragma once
+
+#include "../../util_arch.cuh"
+#include "../../block/block_raking_layout.cuh"
+#include "../../thread/thread_reduce.cuh"
+#include "../../thread/thread_scan.cuh"
+#include "../../warp/warp_scan.cuh"
+#include "../../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+/**
+ * \brief BlockScanRaking provides variants of raking-based parallel prefix scan across a CUDA threadblock.
+ */
+template <
+    typename            T,              ///< Data type being scanned
+    int                 BLOCK_THREADS,  ///< The thread block size in threads
+    bool                MEMOIZE>        ///< Whether or not to buffer outer raking scan partials to incur fewer shared memory reads at the expense of higher register pressure
+struct BlockScanRaking
+{
+    /// Layout type for padded threadblock raking grid
+    typedef BlockRakingLayout<T, BLOCK_THREADS> BlockRakingLayout;
+
+    /// Constants
+    enum
+    {
+        /// Number of active warps
+        WARPS = (BLOCK_THREADS + PtxArchProps::WARP_THREADS - 1) / PtxArchProps::WARP_THREADS,
+
+        /// Number of raking threads
+        RAKING_THREADS = BlockRakingLayout::RAKING_THREADS,
+
+        /// Number of raking elements per warp synchronous raking thread
+        SEGMENT_LENGTH = BlockRakingLayout::SEGMENT_LENGTH,
+
+        /// Cooperative work can be entirely warp synchronous
+        WARP_SYNCHRONOUS = (BLOCK_THREADS == RAKING_THREADS),
+    };
+
+    ///  WarpScan utility type
+    typedef WarpScan<T, 1, RAKING_THREADS> WarpScan;
+
+    /// Shared memory storage layout type
+    struct _TempStorage
+    {
+        typename WarpScan::TempStorage              warp_scan;          ///< Buffer for warp-synchronous scan
+        typename BlockRakingLayout::TempStorage     raking_grid;        ///< Padded threadblock raking grid
+        T                                           block_aggregate;    ///< Block aggregate
+    };
+
+
+    /// Alias wrapper allowing storage to be unioned
+    struct TempStorage : Uninitialized<_TempStorage> {};
+
+
+    // Thread fields
+    _TempStorage    &temp_storage;
+    int             linear_tid;
+    T               cached_segment[SEGMENT_LENGTH];
+
+
+    /// Constructor
+    __device__ __forceinline__ BlockScanRaking(
+        TempStorage &temp_storage,
+        int linear_tid)
+    :
+        temp_storage(temp_storage.Alias()),
+        linear_tid(linear_tid)
+    {}
+
+    /// Performs upsweep raking reduction, returning the aggregate
+    template <typename ScanOp>
+    __device__ __forceinline__ T Upsweep(
+        ScanOp scan_op)
+    {
+        T *smem_raking_ptr = BlockRakingLayout::RakingPtr(temp_storage.raking_grid, linear_tid);
+        T *raking_ptr;
+
+        if (MEMOIZE)
+        {
+            // Copy data into registers
+            #pragma unroll
+            for (int i = 0; i < SEGMENT_LENGTH; i++)
+            {
+                cached_segment[i] = smem_raking_ptr[i];
+            }
+            raking_ptr = cached_segment;
+        }
+        else
+        {
+            raking_ptr = smem_raking_ptr;
+        }
+
+        T raking_partial = raking_ptr[0];
+
+        #pragma unroll
+        for (int i = 1; i < SEGMENT_LENGTH; i++)
+        {
+            if ((BlockRakingLayout::UNGUARDED) || (((linear_tid * SEGMENT_LENGTH) + i) < BLOCK_THREADS))
+            {
+                raking_partial = scan_op(raking_partial, raking_ptr[i]);
+            }
+        }
+
+        return raking_partial;
+    }
+
+
+    /// Performs exclusive downsweep raking scan
+    template <typename ScanOp>
+    __device__ __forceinline__ void ExclusiveDownsweep(
+        ScanOp          scan_op,
+        T               raking_partial,
+        bool            apply_prefix = true)
+    {
+        T *smem_raking_ptr = BlockRakingLayout::RakingPtr(temp_storage.raking_grid, linear_tid);
+
+        T *raking_ptr = (MEMOIZE) ?
+            cached_segment :
+            smem_raking_ptr;
+
+        ThreadScanExclusive<SEGMENT_LENGTH>(raking_ptr, raking_ptr, scan_op, raking_partial, apply_prefix);
+
+        if (MEMOIZE)
+        {
+            // Copy data back to smem
+            #pragma unroll
+            for (int i = 0; i < SEGMENT_LENGTH; i++)
+            {
+                smem_raking_ptr[i] = cached_segment[i];
+            }
+        }
+    }
+
+
+    /// Performs inclusive downsweep raking scan
+    template <typename ScanOp>
+    __device__ __forceinline__ void InclusiveDownsweep(
+        ScanOp          scan_op,
+        T               raking_partial,
+        bool            apply_prefix = true)
+    {
+        T *smem_raking_ptr = BlockRakingLayout::RakingPtr(temp_storage.raking_grid, linear_tid);
+
+        T *raking_ptr = (MEMOIZE) ?
+            cached_segment :
+            smem_raking_ptr;
+
+        ThreadScanInclusive<SEGMENT_LENGTH>(raking_ptr, raking_ptr, scan_op, raking_partial, apply_prefix);
+
+        if (MEMOIZE)
+        {
+            // Copy data back to smem
+            #pragma unroll
+            for (int i = 0; i < SEGMENT_LENGTH; i++)
+            {
+                smem_raking_ptr[i] = cached_segment[i];
+            }
+        }
+    }
+
+
+    /// Computes an exclusive threadblock-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
+    template <typename ScanOp>
+    __device__ __forceinline__ void ExclusiveScan(
+        T               input,              ///< [in] Calling thread's input items
+        T               &output,            ///< [out] Calling thread's output items (may be aliased to \p input)
+        const T         &identity,          ///< [in] Identity value
+        ScanOp          scan_op,            ///< [in] Binary scan operator
+        T               &block_aggregate)   ///< [out] Threadblock-wide aggregate reduction of input items
+    {
+        if (WARP_SYNCHRONOUS)
+        {
+            // Short-circuit directly to warp scan
+            WarpScan(temp_storage.warp_scan, 0, linear_tid).ExclusiveScan(
+                input,
+                output,
+                identity,
+                scan_op,
+                block_aggregate);
+        }
+        else
+        {
+            // Place thread partial into shared memory raking grid
+            T *placement_ptr = BlockRakingLayout::PlacementPtr(temp_storage.raking_grid, linear_tid);
+            *placement_ptr = input;
+
+            __syncthreads();
+
+            // Reduce parallelism down to just raking threads
+            if (linear_tid < RAKING_THREADS)
+            {
+                // Raking upsweep reduction in grid
+                T raking_partial = Upsweep(scan_op);
+
+                // Exclusive warp synchronous scan
+                WarpScan(temp_storage.warp_scan, 0, linear_tid).ExclusiveScan(
+                    raking_partial,
+                    raking_partial,
+                    identity,
+                    scan_op,
+                    temp_storage.block_aggregate);
+
+                // Exclusive raking downsweep scan
+                ExclusiveDownsweep(scan_op, raking_partial);
+            }
+
+            __syncthreads();
+
+            // Grab thread prefix from shared memory
+            output = *placement_ptr;
+
+            // Retrieve block aggregate
+            block_aggregate = temp_storage.block_aggregate;
+        }
+    }
+
+
+    /// Computes an exclusive threadblock-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
+    template <
+        typename        ScanOp,
+        typename        BlockPrefixOp>
+    __device__ __forceinline__ void ExclusiveScan(
+        T               input,                          ///< [in] Calling thread's input item
+        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
+        T               identity,                       ///< [in] Identity value
+        ScanOp          scan_op,                        ///< [in] Binary scan operator
+        T               &block_aggregate,               ///< [out] Threadblock-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
+        BlockPrefixOp   &block_prefix_op)               ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a threadblock-wide prefix to be applied to all inputs.
+    {
+        if (WARP_SYNCHRONOUS)
+        {
+            // Short-circuit directly to warp scan
+            WarpScan(temp_storage.warp_scan, 0, linear_tid).ExclusiveScan(
+                input,
+                output,
+                identity,
+                scan_op,
+                block_aggregate,
+                block_prefix_op);
+        }
+        else
+        {
+            // Place thread partial into shared memory raking grid
+            T *placement_ptr = BlockRakingLayout::PlacementPtr(temp_storage.raking_grid, linear_tid);
+            *placement_ptr = input;
+
+            __syncthreads();
+
+            // Reduce parallelism down to just raking threads
+            if (linear_tid < RAKING_THREADS)
+            {
+                // Raking upsweep reduction in grid
+                T raking_partial = Upsweep(scan_op);
+
+                // Exclusive warp synchronous scan
+                WarpScan(temp_storage.warp_scan, 0, linear_tid).ExclusiveScan(
+                    raking_partial,
+                    raking_partial,
+                    identity,
+                    scan_op,
+                    temp_storage.block_aggregate,
+                    block_prefix_op);
+
+                // Exclusive raking downsweep scan
+                ExclusiveDownsweep(scan_op, raking_partial);
+            }
+
+            __syncthreads();
+
+            // Grab thread prefix from shared memory
+            output = *placement_ptr;
+
+            // Retrieve block aggregate
+            block_aggregate = temp_storage.block_aggregate;
+        }
+    }
+
+
+    /// Computes an exclusive threadblock-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  Also provides every thread with the block-wide \p block_aggregate of all inputs.  With no identity value, the output computed for <em>thread</em><sub>0</sub> is undefined.
+    template <typename ScanOp>
+    __device__ __forceinline__ void ExclusiveScan(
+        T               input,                          ///< [in] Calling thread's input item
+        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
+        ScanOp          scan_op,                        ///< [in] Binary scan operator
+        T               &block_aggregate)               ///< [out] Threadblock-wide aggregate reduction of input items
+    {
+        if (WARP_SYNCHRONOUS)
+        {
+            // Short-circuit directly to warp scan
+            WarpScan(temp_storage.warp_scan, 0, linear_tid).ExclusiveScan(
+                input,
+                output,
+                scan_op,
+                block_aggregate);
+        }
+        else
+        {
+            // Place thread partial into shared memory raking grid
+            T *placement_ptr = BlockRakingLayout::PlacementPtr(temp_storage.raking_grid, linear_tid);
+            *placement_ptr = input;
+
+            __syncthreads();
+
+            // Reduce parallelism down to just raking threads
+            if (linear_tid < RAKING_THREADS)
+            {
+                // Raking upsweep reduction in grid
+                T raking_partial = Upsweep(scan_op);
+
+                // Exclusive warp synchronous scan
+                WarpScan(temp_storage.warp_scan, 0, linear_tid).ExclusiveScan(
+                    raking_partial,
+                    raking_partial,
+                    scan_op,
+                    temp_storage.block_aggregate);
+
+                // Exclusive raking downsweep scan
+                ExclusiveDownsweep(scan_op, raking_partial, (linear_tid != 0));
+            }
+
+            __syncthreads();
+
+            // Grab thread prefix from shared memory
+            output = *placement_ptr;
+
+            // Retrieve block aggregate
+            block_aggregate = temp_storage.block_aggregate;
+        }
+    }
+
+
+    /// Computes an exclusive threadblock-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
+    template <
+        typename ScanOp,
+        typename BlockPrefixOp>
+    __device__ __forceinline__ void ExclusiveScan(
+        T               input,                          ///< [in] Calling thread's input item
+        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
+        ScanOp          scan_op,                        ///< [in] Binary scan operator
+        T               &block_aggregate,               ///< [out] Threadblock-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
+        BlockPrefixOp   &block_prefix_op)               ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a threadblock-wide prefix to be applied to all inputs.
+    {
+        if (WARP_SYNCHRONOUS)
+        {
+            // Short-circuit directly to warp scan
+            WarpScan(temp_storage.warp_scan, 0, linear_tid).ExclusiveScan(
+                input,
+                output,
+                scan_op,
+                block_aggregate,
+                block_prefix_op);
+        }
+        else
+        {
+            // Place thread partial into shared memory raking grid
+            T *placement_ptr = BlockRakingLayout::PlacementPtr(temp_storage.raking_grid, linear_tid);
+            *placement_ptr = input;
+
+            __syncthreads();
+
+            // Reduce parallelism down to just raking threads
+            if (linear_tid < RAKING_THREADS)
+            {
+                // Raking upsweep reduction in grid
+                T raking_partial = Upsweep(scan_op);
+
+                // Exclusive warp synchronous scan
+                WarpScan(temp_storage.warp_scan, 0, linear_tid).ExclusiveScan(
+                    raking_partial,
+                    raking_partial,
+                    scan_op,
+                    temp_storage.block_aggregate,
+                    block_prefix_op);
+
+                // Exclusive raking downsweep scan
+                ExclusiveDownsweep(scan_op, raking_partial);
+            }
+
+            __syncthreads();
+
+            // Grab thread prefix from shared memory
+            output = *placement_ptr;
+
+            // Retrieve block aggregate
+            block_aggregate = temp_storage.block_aggregate;
+        }
+    }
+
+
+    /// Computes an exclusive threadblock-wide prefix scan using addition (+) as the scan operator.  Each thread contributes one input element.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
+    __device__ __forceinline__ void ExclusiveSum(
+        T               input,                          ///< [in] Calling thread's input item
+        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
+        T               &block_aggregate)               ///< [out] Threadblock-wide aggregate reduction of input items
+    {
+        if (WARP_SYNCHRONOUS)
+        {
+            // Short-circuit directly to warp scan
+            WarpScan(temp_storage.warp_scan, 0, linear_tid).ExclusiveSum(
+                input,
+                output,
+                block_aggregate);
+        }
+        else
+        {
+            // Raking scan
+            Sum scan_op;
+
+            // Place thread partial into shared memory raking grid
+            T *placement_ptr = BlockRakingLayout::PlacementPtr(temp_storage.raking_grid, linear_tid);
+            *placement_ptr = input;
+
+            __syncthreads();
+
+            // Reduce parallelism down to just raking threads
+            if (linear_tid < RAKING_THREADS)
+            {
+                // Raking upsweep reduction in grid
+                T raking_partial = Upsweep(scan_op);
+
+                // Exclusive warp synchronous scan
+                WarpScan(temp_storage.warp_scan, 0, linear_tid).ExclusiveSum(
+                    raking_partial,
+                    raking_partial,
+                    temp_storage.block_aggregate);
+
+                // Exclusive raking downsweep scan
+                ExclusiveDownsweep(scan_op, raking_partial);
+            }
+
+            __syncthreads();
+
+            // Grab thread prefix from shared memory
+            output = *placement_ptr;
+
+            // Retrieve block aggregate
+            block_aggregate = temp_storage.block_aggregate;
+        }
+    }
+
+
+    /// Computes an exclusive threadblock-wide prefix scan using addition (+) as the scan operator.  Each thread contributes one input element.  Instead of using 0 as the threadblock-wide prefix, the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
+    template <typename BlockPrefixOp>
+    __device__ __forceinline__ void ExclusiveSum(
+        T               input,                          ///< [in] Calling thread's input item
+        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
+        T               &block_aggregate,               ///< [out] Threadblock-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
+        BlockPrefixOp   &block_prefix_op)               ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a threadblock-wide prefix to be applied to all inputs.
+    {
+        if (WARP_SYNCHRONOUS)
+        {
+            // Short-circuit directly to warp scan
+            WarpScan(temp_storage.warp_scan, 0, linear_tid).ExclusiveSum(
+                input,
+                output,
+                block_aggregate,
+                block_prefix_op);
+        }
+        else
+        {
+            // Raking scan
+            Sum scan_op;
+
+            // Place thread partial into shared memory raking grid
+            T *placement_ptr = BlockRakingLayout::PlacementPtr(temp_storage.raking_grid, linear_tid);
+            *placement_ptr = input;
+
+            __syncthreads();
+
+            // Reduce parallelism down to just raking threads
+            if (linear_tid < RAKING_THREADS)
+            {
+                // Raking upsweep reduction in grid
+                T raking_partial = Upsweep(scan_op);
+
+                // Exclusive warp synchronous scan
+                WarpScan(temp_storage.warp_scan, 0, linear_tid).ExclusiveSum(
+                    raking_partial,
+                    raking_partial,
+                    temp_storage.block_aggregate,
+                    block_prefix_op);
+
+                // Exclusive raking downsweep scan
+                ExclusiveDownsweep(scan_op, raking_partial);
+            }
+
+            __syncthreads();
+
+            // Grab thread prefix from shared memory
+            output = *placement_ptr;
+
+            // Retrieve block aggregate
+            block_aggregate = temp_storage.block_aggregate;
+        }
+    }
+
+
+    /// Computes an inclusive threadblock-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
+    template <typename ScanOp>
+    __device__ __forceinline__ void InclusiveScan(
+        T               input,                          ///< [in] Calling thread's input item
+        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
+        ScanOp          scan_op,                        ///< [in] Binary scan operator
+        T               &block_aggregate)               ///< [out] Threadblock-wide aggregate reduction of input items
+    {
+        if (WARP_SYNCHRONOUS)
+        {
+            // Short-circuit directly to warp scan
+            WarpScan(temp_storage.warp_scan, 0, linear_tid).InclusiveScan(
+                input,
+                output,
+                scan_op,
+                block_aggregate);
+        }
+        else
+        {
+            // Place thread partial into shared memory raking grid
+            T *placement_ptr = BlockRakingLayout::PlacementPtr(temp_storage.raking_grid, linear_tid);
+            *placement_ptr = input;
+
+            __syncthreads();
+
+            // Reduce parallelism down to just raking threads
+            if (linear_tid < RAKING_THREADS)
+            {
+                // Raking upsweep reduction in grid
+                T raking_partial = Upsweep(scan_op);
+
+                // Exclusive warp synchronous scan
+                WarpScan(temp_storage.warp_scan, 0, linear_tid).ExclusiveScan(
+                    raking_partial,
+                    raking_partial,
+                    scan_op,
+                    temp_storage.block_aggregate);
+
+                // Inclusive raking downsweep scan
+                InclusiveDownsweep(scan_op, raking_partial, (linear_tid != 0));
+            }
+
+            __syncthreads();
+
+            // Grab thread prefix from shared memory
+            output = *placement_ptr;
+
+            // Retrieve block aggregate
+            block_aggregate = temp_storage.block_aggregate;
+        }
+    }
+
+
+    /// Computes an inclusive threadblock-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
+    template <
+        typename ScanOp,
+        typename BlockPrefixOp>
+    __device__ __forceinline__ void InclusiveScan(
+        T               input,                          ///< [in] Calling thread's input item
+        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
+        ScanOp          scan_op,                        ///< [in] Binary scan operator
+        T               &block_aggregate,               ///< [out] Threadblock-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
+        BlockPrefixOp   &block_prefix_op)               ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a threadblock-wide prefix to be applied to all inputs.
+    {
+        if (WARP_SYNCHRONOUS)
+        {
+            // Short-circuit directly to warp scan
+            WarpScan(temp_storage.warp_scan, 0, linear_tid).InclusiveScan(
+                input,
+                output,
+                scan_op,
+                block_aggregate,
+                block_prefix_op);
+        }
+        else
+        {
+            // Place thread partial into shared memory raking grid
+            T *placement_ptr = BlockRakingLayout::PlacementPtr(temp_storage.raking_grid, linear_tid);
+            *placement_ptr = input;
+
+            __syncthreads();
+
+            // Reduce parallelism down to just raking threads
+            if (linear_tid < RAKING_THREADS)
+            {
+                // Raking upsweep reduction in grid
+                T raking_partial = Upsweep(scan_op);
+
+                // Warp synchronous scan
+                WarpScan(temp_storage.warp_scan, 0, linear_tid).ExclusiveScan(
+                    raking_partial,
+                    raking_partial,
+                    scan_op,
+                    temp_storage.block_aggregate,
+                    block_prefix_op);
+
+                // Inclusive raking downsweep scan
+                InclusiveDownsweep(scan_op, raking_partial);
+            }
+
+            __syncthreads();
+
+            // Grab thread prefix from shared memory
+            output = *placement_ptr;
+
+            // Retrieve block aggregate
+            block_aggregate = temp_storage.block_aggregate;
+        }
+    }
+
+
+    /// Computes an inclusive threadblock-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
+    __device__ __forceinline__ void InclusiveSum(
+        T               input,                          ///< [in] Calling thread's input item
+        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
+        T               &block_aggregate)               ///< [out] Threadblock-wide aggregate reduction of input items
+    {
+        if (WARP_SYNCHRONOUS)
+        {
+            // Short-circuit directly to warp scan
+            WarpScan(temp_storage.warp_scan, 0, linear_tid).InclusiveSum(
+                input,
+                output,
+                block_aggregate);
+        }
+        else
+        {
+            // Raking scan
+            Sum scan_op;
+
+            // Place thread partial into shared memory raking grid
+            T *placement_ptr = BlockRakingLayout::PlacementPtr(temp_storage.raking_grid, linear_tid);
+            *placement_ptr = input;
+
+            __syncthreads();
+
+            // Reduce parallelism down to just raking threads
+            if (linear_tid < RAKING_THREADS)
+            {
+                // Raking upsweep reduction in grid
+                T raking_partial = Upsweep(scan_op);
+
+                // Exclusive warp synchronous scan
+                WarpScan(temp_storage.warp_scan, 0, linear_tid).ExclusiveSum(
+                    raking_partial,
+                    raking_partial,
+                    temp_storage.block_aggregate);
+
+                // Inclusive raking downsweep scan
+                InclusiveDownsweep(scan_op, raking_partial, (linear_tid != 0));
+            }
+
+            __syncthreads();
+
+            // Grab thread prefix from shared memory
+            output = *placement_ptr;
+
+            // Retrieve block aggregate
+            block_aggregate = temp_storage.block_aggregate;
+        }
+    }
+
+
+    /// Computes an inclusive threadblock-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  Instead of using 0 as the threadblock-wide prefix, the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
+    template <typename BlockPrefixOp>
+    __device__ __forceinline__ void InclusiveSum(
+        T               input,                          ///< [in] Calling thread's input item
+        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
+        T               &block_aggregate,               ///< [out] Threadblock-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
+        BlockPrefixOp   &block_prefix_op)               ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a threadblock-wide prefix to be applied to all inputs.
+    {
+        if (WARP_SYNCHRONOUS)
+        {
+            // Short-circuit directly to warp scan
+            WarpScan(temp_storage.warp_scan, 0, linear_tid).InclusiveSum(
+                input,
+                output,
+                block_aggregate,
+                block_prefix_op);
+        }
+        else
+        {
+            // Raking scan
+            Sum scan_op;
+
+            // Place thread partial into shared memory raking grid
+            T *placement_ptr = BlockRakingLayout::PlacementPtr(temp_storage.raking_grid, linear_tid);
+            *placement_ptr = input;
+
+            __syncthreads();
+
+            // Reduce parallelism down to just raking threads
+            if (linear_tid < RAKING_THREADS)
+            {
+                // Raking upsweep reduction in grid
+                T raking_partial = Upsweep(scan_op);
+
+                // Warp synchronous scan
+                WarpScan(temp_storage.warp_scan, 0, linear_tid).ExclusiveSum(
+                    raking_partial,
+                    raking_partial,
+                    temp_storage.block_aggregate,
+                    block_prefix_op);
+
+                // Inclusive raking downsweep scan
+                InclusiveDownsweep(scan_op, raking_partial);
+            }
+
+            __syncthreads();
+
+            // Grab thread prefix from shared memory
+            output = *placement_ptr;
+
+            // Retrieve block aggregate
+            block_aggregate = temp_storage.block_aggregate;
+        }
+    }
+
+};
+
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
+
diff --git a/lib/kokkos/TPL/cub/block/specializations/block_scan_warp_scans.cuh b/lib/kokkos/TPL/cub/block/specializations/block_scan_warp_scans.cuh
new file mode 100755
index 0000000000..f7af3613de
--- /dev/null
+++ b/lib/kokkos/TPL/cub/block/specializations/block_scan_warp_scans.cuh
@@ -0,0 +1,342 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * cub::BlockScanWarpscans provides warpscan-based variants of parallel prefix scan across a CUDA threadblock.
+ */
+
+#pragma once
+
+#include "../../util_arch.cuh"
+#include "../../warp/warp_scan.cuh"
+#include "../../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+/**
+ * \brief BlockScanWarpScans provides warpscan-based variants of parallel prefix scan across a CUDA threadblock.
+ */
+template <
+    typename            T,
+    int                 BLOCK_THREADS>
+struct BlockScanWarpScans
+{
+    /// Constants
+    enum
+    {
+        /// Number of active warps
+        WARPS = (BLOCK_THREADS + PtxArchProps::WARP_THREADS - 1) / PtxArchProps::WARP_THREADS,
+    };
+
+    ///  WarpScan utility type
+    typedef WarpScan<T, WARPS, PtxArchProps::WARP_THREADS> WarpScan;
+
+    /// Shared memory storage layout type
+    struct _TempStorage
+    {
+        typename WarpScan::TempStorage      warp_scan;                  ///< Buffer for warp-synchronous scan
+        T                                   warp_aggregates[WARPS];     ///< Shared totals from each warp-synchronous scan
+        T                                   block_prefix;               ///< Shared prefix for the entire threadblock
+    };
+
+
+    /// Alias wrapper allowing storage to be unioned
+    struct TempStorage : Uninitialized<_TempStorage> {};
+
+
+    // Thread fields
+    _TempStorage &temp_storage;
+    int linear_tid;
+    int warp_id;
+    int lane_id;
+
+
+    /// Constructor
+    __device__ __forceinline__ BlockScanWarpScans(
+        TempStorage &temp_storage,
+        int linear_tid)
+    :
+        temp_storage(temp_storage.Alias()),
+        linear_tid(linear_tid),
+        warp_id((BLOCK_THREADS <= PtxArchProps::WARP_THREADS) ?
+            0 :
+            linear_tid / PtxArchProps::WARP_THREADS),
+        lane_id((BLOCK_THREADS <= PtxArchProps::WARP_THREADS) ?
+            linear_tid :
+            linear_tid % PtxArchProps::WARP_THREADS)
+    {}
+
+
+    /// Update the calling thread's partial reduction with the warp-wide aggregates from preceding warps.  Also returns block-wide aggregate in <em>thread</em><sub>0</sub>.
+    template <typename ScanOp>
+    __device__ __forceinline__ void ApplyWarpAggregates(
+        T               &partial,           ///< [out] The calling thread's partial reduction
+        ScanOp          scan_op,            ///< [in] Binary scan operator
+        T               warp_aggregate,     ///< [in] <b>[<em>lane</em><sub>0</sub>s only]</b> Warp-wide aggregate reduction of input items
+        T               &block_aggregate,   ///< [out] Threadblock-wide aggregate reduction of input items
+        bool            lane_valid = true)  ///< [in] Whether or not the partial belonging to the current thread is valid
+    {
+        // Share lane aggregates
+        temp_storage.warp_aggregates[warp_id] = warp_aggregate;
+
+        __syncthreads();
+
+        block_aggregate = temp_storage.warp_aggregates[0];
+
+        #pragma unroll
+        for (int WARP = 1; WARP < WARPS; WARP++)
+        {
+            if (warp_id == WARP)
+            {
+                partial = (lane_valid) ?
+                    scan_op(block_aggregate, partial) :     // fold it in our valid partial
+                    block_aggregate;                        // replace our invalid partial with the aggregate
+            }
+
+            block_aggregate = scan_op(block_aggregate, temp_storage.warp_aggregates[WARP]);
+        }
+    }
+
+
+    /// Computes an exclusive threadblock-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
+    template <typename ScanOp>
+    __device__ __forceinline__ void ExclusiveScan(
+        T               input,              ///< [in] Calling thread's input items
+        T               &output,            ///< [out] Calling thread's output items (may be aliased to \p input)
+        const T         &identity,          ///< [in] Identity value
+        ScanOp          scan_op,            ///< [in] Binary scan operator
+        T               &block_aggregate)   ///< [out] Threadblock-wide aggregate reduction of input items
+    {
+        T warp_aggregate;
+        WarpScan(temp_storage.warp_scan, warp_id, lane_id).ExclusiveScan(input, output, identity, scan_op, warp_aggregate);
+
+        // Update outputs and block_aggregate with warp-wide aggregates
+        ApplyWarpAggregates(output, scan_op, warp_aggregate, block_aggregate);
+    }
+
+
+    /// Computes an exclusive threadblock-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
+    template <
+        typename ScanOp,
+        typename BlockPrefixOp>
+    __device__ __forceinline__ void ExclusiveScan(
+        T               input,                          ///< [in] Calling thread's input item
+        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
+        T               identity,                       ///< [in] Identity value
+        ScanOp          scan_op,                        ///< [in] Binary scan operator
+        T               &block_aggregate,               ///< [out] Threadblock-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
+        BlockPrefixOp   &block_prefix_op)               ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a threadblock-wide prefix to be applied to all inputs.
+    {
+        ExclusiveScan(input, output, identity, scan_op, block_aggregate);
+
+        // Compute and share threadblock prefix
+        if (warp_id == 0)
+        {
+            temp_storage.block_prefix = block_prefix_op(block_aggregate);
+        }
+
+        __syncthreads();
+
+        // Incorporate threadblock prefix into outputs
+        output = scan_op(temp_storage.block_prefix, output);
+    }
+
+
+    /// Computes an exclusive threadblock-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  Also provides every thread with the block-wide \p block_aggregate of all inputs.  With no identity value, the output computed for <em>thread</em><sub>0</sub> is undefined.
+    template <typename ScanOp>
+    __device__ __forceinline__ void ExclusiveScan(
+        T               input,                          ///< [in] Calling thread's input item
+        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
+        ScanOp          scan_op,                        ///< [in] Binary scan operator
+        T               &block_aggregate)               ///< [out] Threadblock-wide aggregate reduction of input items
+    {
+        T warp_aggregate;
+        WarpScan(temp_storage.warp_scan, warp_id, lane_id).ExclusiveScan(input, output, scan_op, warp_aggregate);
+
+        // Update outputs and block_aggregate with warp-wide aggregates
+        ApplyWarpAggregates(output, scan_op, warp_aggregate, block_aggregate, (lane_id > 0));
+    }
+
+
+    /// Computes an exclusive threadblock-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
+    template <
+        typename ScanOp,
+        typename BlockPrefixOp>
+    __device__ __forceinline__ void ExclusiveScan(
+        T               input,                          ///< [in] Calling thread's input item
+        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
+        ScanOp          scan_op,                        ///< [in] Binary scan operator
+        T               &block_aggregate,               ///< [out] Threadblock-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
+        BlockPrefixOp   &block_prefix_op)               ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a threadblock-wide prefix to be applied to all inputs.
+    {
+        ExclusiveScan(input, output, scan_op, block_aggregate);
+
+        // Compute and share threadblock prefix
+        if (warp_id == 0)
+        {
+            temp_storage.block_prefix = block_prefix_op(block_aggregate);
+        }
+
+        __syncthreads();
+
+        // Incorporate threadblock prefix into outputs
+        output = (linear_tid == 0) ?
+            temp_storage.block_prefix :
+            scan_op(temp_storage.block_prefix, output);
+    }
+
+
+    /// Computes an exclusive threadblock-wide prefix scan using addition (+) as the scan operator.  Each thread contributes one input element.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
+    __device__ __forceinline__ void ExclusiveSum(
+        T               input,                          ///< [in] Calling thread's input item
+        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
+        T               &block_aggregate)               ///< [out] Threadblock-wide aggregate reduction of input items
+    {
+        T warp_aggregate;
+        WarpScan(temp_storage.warp_scan, warp_id, lane_id).ExclusiveSum(input, output, warp_aggregate);
+
+        // Update outputs and block_aggregate with warp-wide aggregates from lane-0s
+        ApplyWarpAggregates(output, Sum(), warp_aggregate, block_aggregate);
+    }
+
+
+    /// Computes an exclusive threadblock-wide prefix scan using addition (+) as the scan operator.  Each thread contributes one input element.  Instead of using 0 as the threadblock-wide prefix, the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
+    template <typename BlockPrefixOp>
+    __device__ __forceinline__ void ExclusiveSum(
+        T               input,                          ///< [in] Calling thread's input item
+        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
+        T               &block_aggregate,               ///< [out] Threadblock-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
+        BlockPrefixOp   &block_prefix_op)               ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a threadblock-wide prefix to be applied to all inputs.
+    {
+        ExclusiveSum(input, output, block_aggregate);
+
+        // Compute and share threadblock prefix
+        if (warp_id == 0)
+        {
+            temp_storage.block_prefix = block_prefix_op(block_aggregate);
+        }
+
+        __syncthreads();
+
+        // Incorporate threadblock prefix into outputs
+        Sum scan_op;
+        output = scan_op(temp_storage.block_prefix, output);
+    }
+
+
+    /// Computes an inclusive threadblock-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
+    template <typename ScanOp>
+    __device__ __forceinline__ void InclusiveScan(
+        T               input,                          ///< [in] Calling thread's input item
+        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
+        ScanOp          scan_op,                        ///< [in] Binary scan operator
+        T               &block_aggregate)               ///< [out] Threadblock-wide aggregate reduction of input items
+    {
+        T warp_aggregate;
+        WarpScan(temp_storage.warp_scan, warp_id, lane_id).InclusiveScan(input, output, scan_op, warp_aggregate);
+
+        // Update outputs and block_aggregate with warp-wide aggregates from lane-0s
+        ApplyWarpAggregates(output, scan_op, warp_aggregate, block_aggregate);
+
+    }
+
+
+    /// Computes an inclusive threadblock-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
+    template <
+        typename ScanOp,
+        typename BlockPrefixOp>
+    __device__ __forceinline__ void InclusiveScan(
+        T               input,                          ///< [in] Calling thread's input item
+        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
+        ScanOp          scan_op,                        ///< [in] Binary scan operator
+        T               &block_aggregate,               ///< [out] Threadblock-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
+        BlockPrefixOp   &block_prefix_op)               ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a threadblock-wide prefix to be applied to all inputs.
+    {
+        InclusiveScan(input, output, scan_op, block_aggregate);
+
+        // Compute and share threadblock prefix
+        if (warp_id == 0)
+        {
+            temp_storage.block_prefix = block_prefix_op(block_aggregate);
+        }
+
+        __syncthreads();
+
+        // Incorporate threadblock prefix into outputs
+        output = scan_op(temp_storage.block_prefix, output);
+    }
+
+
+    /// Computes an inclusive threadblock-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
+    __device__ __forceinline__ void InclusiveSum(
+        T               input,                          ///< [in] Calling thread's input item
+        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
+        T               &block_aggregate)               ///< [out] Threadblock-wide aggregate reduction of input items
+    {
+        T warp_aggregate;
+        WarpScan(temp_storage.warp_scan, warp_id, lane_id).InclusiveSum(input, output, warp_aggregate);
+
+        // Update outputs and block_aggregate with warp-wide aggregates from lane-0s
+        ApplyWarpAggregates(output, Sum(), warp_aggregate, block_aggregate);
+    }
+
+
+    /// Computes an inclusive threadblock-wide prefix scan using the specified binary \p scan_op functor.  Each thread contributes one input element.  Instead of using 0 as the threadblock-wide prefix, the call-back functor \p block_prefix_op is invoked by the first warp in the block, and the value returned by <em>lane</em><sub>0</sub> in that warp is used as the "seed" value that logically prefixes the threadblock's scan inputs.  Also provides every thread with the block-wide \p block_aggregate of all inputs.
+    template <typename BlockPrefixOp>
+    __device__ __forceinline__ void InclusiveSum(
+        T               input,                          ///< [in] Calling thread's input item
+        T               &output,                        ///< [out] Calling thread's output item (may be aliased to \p input)
+        T               &block_aggregate,               ///< [out] Threadblock-wide aggregate reduction of input items (exclusive of the \p block_prefix_op value)
+        BlockPrefixOp   &block_prefix_op)               ///< [in-out] <b>[<em>warp</em><sub>0</sub> only]</b> Call-back functor for specifying a threadblock-wide prefix to be applied to all inputs.
+    {
+        InclusiveSum(input, output, block_aggregate);
+
+        // Compute and share threadblock prefix
+        if (warp_id == 0)
+        {
+            temp_storage.block_prefix = block_prefix_op(block_aggregate);
+        }
+
+        __syncthreads();
+
+        // Incorporate threadblock prefix into outputs
+        Sum scan_op;
+        output = scan_op(temp_storage.block_prefix, output);
+    }
+
+};
+
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
+
diff --git a/lib/kokkos/TPL/cub/cub.cuh b/lib/kokkos/TPL/cub/cub.cuh
new file mode 100755
index 0000000000..dbb77da225
--- /dev/null
+++ b/lib/kokkos/TPL/cub/cub.cuh
@@ -0,0 +1,84 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * CUB umbrella include file
+ */
+
+#pragma once
+
+
+// Block
+#include "block/block_histogram.cuh"
+#include "block/block_discontinuity.cuh"
+#include "block/block_exchange.cuh"
+#include "block/block_load.cuh"
+#include "block/block_radix_rank.cuh"
+#include "block/block_radix_sort.cuh"
+#include "block/block_reduce.cuh"
+#include "block/block_scan.cuh"
+#include "block/block_store.cuh"
+
+// Device
+#include "device/device_histogram.cuh"
+#include "device/device_radix_sort.cuh"
+#include "device/device_reduce.cuh"
+#include "device/device_scan.cuh"
+
+// Grid
+//#include "grid/grid_barrier.cuh"
+#include "grid/grid_even_share.cuh"
+#include "grid/grid_mapping.cuh"
+#include "grid/grid_queue.cuh"
+
+// Host
+#include "host/spinlock.cuh"
+
+// Thread
+#include "thread/thread_load.cuh"
+#include "thread/thread_operators.cuh"
+#include "thread/thread_reduce.cuh"
+#include "thread/thread_scan.cuh"
+#include "thread/thread_store.cuh"
+
+// Warp
+#include "warp/warp_reduce.cuh"
+#include "warp/warp_scan.cuh"
+
+// Util
+#include "util_allocator.cuh"
+#include "util_arch.cuh"
+#include "util_debug.cuh"
+#include "util_device.cuh"
+#include "util_macro.cuh"
+#include "util_ptx.cuh"
+#include "util_type.cuh"
+#include "util_iterator.cuh"
+#include "util_vector.cuh"
+
diff --git a/lib/kokkos/TPL/cub/device/block/block_histo_tiles.cuh b/lib/kokkos/TPL/cub/device/block/block_histo_tiles.cuh
new file mode 100755
index 0000000000..e1165d60c3
--- /dev/null
+++ b/lib/kokkos/TPL/cub/device/block/block_histo_tiles.cuh
@@ -0,0 +1,322 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ *
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ *
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * cub::BlockHistogramTiles implements a stateful abstraction of CUDA thread blocks for histogramming multiple tiles as part of device-wide histogram.
+ */
+
+#pragma once
+
+#include <iterator>
+
+#include "specializations/block_histo_tiles_gatomic.cuh"
+#include "specializations/block_histo_tiles_satomic.cuh"
+#include "specializations/block_histo_tiles_sort.cuh"
+#include "../../util_type.cuh"
+#include "../../grid/grid_mapping.cuh"
+#include "../../grid/grid_even_share.cuh"
+#include "../../grid/grid_queue.cuh"
+#include "../../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+/******************************************************************************
+ * Algorithmic variants
+ ******************************************************************************/
+
+
+/**
+ * \brief BlockHistogramTilesAlgorithm enumerates alternative algorithms for BlockHistogramTiles.
+ */
+enum BlockHistogramTilesAlgorithm
+{
+
+    /**
+     * \par Overview
+     * A two-kernel approach in which:
+     * -# Thread blocks in the first kernel aggregate their own privatized
+     *    histograms using block-wide sorting (see BlockHistogramAlgorithm::BLOCK_HISTO_SORT).
+     * -# A single thread block in the second kernel reduces them into the output histogram(s).
+     *
+     * \par Performance Considerations
+     * Delivers consistent throughput regardless of sample bin distribution.
+     *
+     * However, because histograms are privatized in shared memory, a large
+     * number of bins (e.g., thousands) may adversely affect occupancy and
+     * performance (or even the ability to launch).
+     */
+    GRID_HISTO_SORT,
+
+
+    /**
+     * \par Overview
+     * A two-kernel approach in which:
+     * -# Thread blocks in the first kernel aggregate their own privatized
+     *    histograms using shared-memory \p atomicAdd().
+     * -# A single thread block in the second kernel reduces them into the
+     *    output histogram(s).
+     *
+     * \par Performance Considerations
+     * Performance is strongly tied to the hardware implementation of atomic
+     * addition, and may be significantly degraded for non uniformly-random
+     * input distributions where many concurrent updates are likely to be
+     * made to the same bin counter.
+     *
+     * However, because histograms are privatized in shared memory, a large
+     * number of bins (e.g., thousands) may adversely affect occupancy and
+     * performance (or even the ability to launch).
+     */
+    GRID_HISTO_SHARED_ATOMIC,
+
+
+    /**
+     * \par Overview
+     * A single-kernel approach in which thread blocks update the output histogram(s) directly
+     * using global-memory \p atomicAdd().
+     *
+     * \par Performance Considerations
+     * Performance is strongly tied to the hardware implementation of atomic
+     * addition, and may be significantly degraded for non uniformly-random
+     * input distributions where many concurrent updates are likely to be
+     * made to the same bin counter.
+     *
+     * Performance is not significantly impacted when computing histograms having large
+     * numbers of bins (e.g., thousands).
+     */
+    GRID_HISTO_GLOBAL_ATOMIC,
+
+};
+
+
+/******************************************************************************
+ * Tuning policy
+ ******************************************************************************/
+
+/**
+ * Tuning policy for BlockHistogramTiles
+ */
+template <
+    int                             _BLOCK_THREADS,
+    int                             _ITEMS_PER_THREAD,
+    BlockHistogramTilesAlgorithm    _GRID_ALGORITHM,
+    GridMappingStrategy             _GRID_MAPPING,
+    int                             _SM_OCCUPANCY>
+struct BlockHistogramTilesPolicy
+{
+    enum
+    {
+        BLOCK_THREADS       = _BLOCK_THREADS,
+        ITEMS_PER_THREAD    = _ITEMS_PER_THREAD,
+        SM_OCCUPANCY        = _SM_OCCUPANCY,
+    };
+
+    static const BlockHistogramTilesAlgorithm   GRID_ALGORITHM      = _GRID_ALGORITHM;
+    static const GridMappingStrategy            GRID_MAPPING        = _GRID_MAPPING;
+};
+
+
+
+/******************************************************************************
+ * Thread block abstractions
+ ******************************************************************************/
+
+
+/**
+ * Implements a stateful abstraction of CUDA thread blocks for histogramming multiple tiles as part of device-wide histogram using global atomics
+ */
+template <
+    typename    BlockHistogramTilesPolicy,          ///< Tuning policy
+    int         BINS,                           ///< Number of histogram bins per channel
+    int         CHANNELS,                       ///< Number of channels interleaved in the input data (may be greater than the number of active channels being histogrammed)
+    int         ACTIVE_CHANNELS,                ///< Number of channels actively being histogrammed
+    typename    InputIteratorRA,                ///< The input iterator type (may be a simple pointer type).  Must have a value type that can be cast as an integer in the range [0..BINS-1]
+    typename    HistoCounter,                   ///< Integral type for counting sample occurrences per histogram bin
+    typename    SizeT>                          ///< Integer type for offsets
+struct BlockHistogramTiles
+{
+    //---------------------------------------------------------------------
+    // Types and constants
+    //---------------------------------------------------------------------
+
+    // Histogram grid algorithm
+    static const BlockHistogramTilesAlgorithm GRID_ALGORITHM = BlockHistogramTilesPolicy::GRID_ALGORITHM;
+
+    // Alternative internal implementation types
+    typedef BlockHistogramTilesSort<            BlockHistogramTilesPolicy, BINS, CHANNELS, ACTIVE_CHANNELS, InputIteratorRA, HistoCounter, SizeT>   BlockHistogramTilesSortT;
+    typedef BlockHistogramTilesSharedAtomic<    BlockHistogramTilesPolicy, BINS, CHANNELS, ACTIVE_CHANNELS, InputIteratorRA, HistoCounter, SizeT>   BlockHistogramTilesSharedAtomicT;
+    typedef BlockHistogramTilesGlobalAtomic<    BlockHistogramTilesPolicy, BINS, CHANNELS, ACTIVE_CHANNELS, InputIteratorRA, HistoCounter, SizeT>   BlockHistogramTilesGlobalAtomicT;
+
+    // Internal block sweep histogram type
+    typedef typename If<(GRID_ALGORITHM == GRID_HISTO_SORT),
+        BlockHistogramTilesSortT,
+        typename If<(GRID_ALGORITHM == GRID_HISTO_SHARED_ATOMIC),
+            BlockHistogramTilesSharedAtomicT,
+            BlockHistogramTilesGlobalAtomicT>::Type>::Type InternalBlockDelegate;
+
+    enum
+    {
+        TILE_ITEMS = InternalBlockDelegate::TILE_ITEMS,
+    };
+
+
+    // Temporary storage type
+    typedef typename InternalBlockDelegate::TempStorage TempStorage;
+
+    //---------------------------------------------------------------------
+    // Per-thread fields
+    //---------------------------------------------------------------------
+
+    // Internal block delegate
+    InternalBlockDelegate internal_delegate;
+
+
+    //---------------------------------------------------------------------
+    // Interface
+    //---------------------------------------------------------------------
+
+    /**
+     * Constructor
+     */
+    __device__ __forceinline__ BlockHistogramTiles(
+        TempStorage         &temp_storage,                                  ///< Reference to temp_storage
+        InputIteratorRA     d_in,                                           ///< Input data to reduce
+        HistoCounter*       (&d_out_histograms)[ACTIVE_CHANNELS])           ///< Reference to output histograms
+    :
+        internal_delegate(temp_storage, d_in, d_out_histograms)
+    {}
+
+
+    /**
+     * \brief Reduce a consecutive segment of input tiles
+     */
+    __device__ __forceinline__ void ConsumeTiles(
+        SizeT   block_offset,                       ///< [in] Threadblock begin offset (inclusive)
+        SizeT   block_oob)                          ///< [in] Threadblock end offset (exclusive)
+    {
+        // Consume subsequent full tiles of input
+        while (block_offset + TILE_ITEMS <= block_oob)
+        {
+            internal_delegate.ConsumeTile<true>(block_offset);
+            block_offset += TILE_ITEMS;
+        }
+
+        // Consume a partially-full tile
+        if (block_offset < block_oob)
+        {
+            int valid_items = block_oob - block_offset;
+            internal_delegate.ConsumeTile<false>(block_offset, valid_items);
+        }
+
+        // Aggregate output
+        internal_delegate.AggregateOutput();
+    }
+
+
+    /**
+     * Reduce a consecutive segment of input tiles
+     */
+    __device__ __forceinline__ void ConsumeTiles(
+        SizeT                               num_items,          ///< [in] Total number of global input items
+        GridEvenShare<SizeT>                &even_share,        ///< [in] GridEvenShare descriptor
+        GridQueue<SizeT>                    &queue,             ///< [in,out] GridQueue descriptor
+        Int2Type<GRID_MAPPING_EVEN_SHARE>   is_even_share)      ///< [in] Marker type indicating this is an even-share mapping
+    {
+        even_share.BlockInit();
+        ConsumeTiles(even_share.block_offset, even_share.block_oob);
+    }
+
+
+    /**
+     * Dequeue and reduce tiles of items as part of a inter-block scan
+     */
+    __device__ __forceinline__ void ConsumeTiles(
+        int                 num_items,          ///< Total number of input items
+        GridQueue<SizeT>    queue)              ///< Queue descriptor for assigning tiles of work to thread blocks
+    {
+        // Shared block offset
+        __shared__ SizeT shared_block_offset;
+
+        // We give each thread block at least one tile of input.
+        SizeT block_offset      = blockIdx.x * TILE_ITEMS;
+        SizeT even_share_base   = gridDim.x * TILE_ITEMS;
+
+        // Process full tiles of input
+        while (block_offset + TILE_ITEMS <= num_items)
+        {
+            internal_delegate.ConsumeTile<true>(block_offset);
+
+            // Dequeue up to TILE_ITEMS
+            if (threadIdx.x == 0)
+                shared_block_offset = queue.Drain(TILE_ITEMS) + even_share_base;
+
+            __syncthreads();
+
+            block_offset = shared_block_offset;
+
+            __syncthreads();
+        }
+
+        // Consume a partially-full tile
+        if (block_offset < num_items)
+        {
+            int valid_items = num_items - block_offset;
+            internal_delegate.ConsumeTile<false>(block_offset, valid_items);
+        }
+
+        // Aggregate output
+        internal_delegate.AggregateOutput();
+    }
+
+
+    /**
+     * Dequeue and reduce tiles of items as part of a inter-block scan
+     */
+    __device__ __forceinline__ void ConsumeTiles(
+        SizeT                               num_items,          ///< [in] Total number of global input items
+        GridEvenShare<SizeT>                &even_share,        ///< [in] GridEvenShare descriptor
+        GridQueue<SizeT>                    &queue,             ///< [in,out] GridQueue descriptor
+        Int2Type<GRID_MAPPING_DYNAMIC>      is_dynamic)         ///< [in] Marker type indicating this is a dynamic mapping
+    {
+        ConsumeTiles(num_items, queue);
+    }
+
+
+};
+
+
+
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
+
diff --git a/lib/kokkos/TPL/cub/device/block/block_partition_tiles.cuh b/lib/kokkos/TPL/cub/device/block/block_partition_tiles.cuh
new file mode 100755
index 0000000000..4597773af6
--- /dev/null
+++ b/lib/kokkos/TPL/cub/device/block/block_partition_tiles.cuh
@@ -0,0 +1,381 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ *
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ *
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * cub::BlockPartitionTiles implements a stateful abstraction of CUDA thread blocks for participating in device-wide list partitioning.
+ */
+
+#pragma once
+
+#include <iterator>
+
+#include "scan_tiles_types.cuh"
+#include "../../thread/thread_operators.cuh"
+#include "../../block/block_load.cuh"
+#include "../../block/block_store.cuh"
+#include "../../block/block_scan.cuh"
+#include "../../grid/grid_queue.cuh"
+#include "../../util_vector.cuh"
+#include "../../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+/******************************************************************************
+ * Tuning policy types
+ ******************************************************************************/
+
+/**
+ * Tuning policy for BlockPartitionTiles
+ */
+template <
+    int                         _PARTITIONS,
+    int                         _BLOCK_THREADS,
+    int                         _ITEMS_PER_THREAD,
+    PtxLoadModifier             _LOAD_MODIFIER,
+    BlockScanAlgorithm          _SCAN_ALGORITHM>
+struct BlockPartitionTilesPolicy
+{
+    enum
+    {
+        PARTITIONS              = _PARTITIONS,
+        BLOCK_THREADS           = _BLOCK_THREADS,
+        ITEMS_PER_THREAD        = _ITEMS_PER_THREAD,
+    };
+
+    static const PtxLoadModifier        LOAD_MODIFIER       = _LOAD_MODIFIER;
+    static const BlockScanAlgorithm     SCAN_ALGORITHM      = _SCAN_ALGORITHM;
+};
+
+
+
+/**
+ * Tuple type for scanning partition membership flags
+ */
+template <
+    typename    SizeT,
+    int         PARTITIONS>
+struct PartitionScanTuple;
+
+
+/**
+ * Tuple type for scanning partition membership flags (specialized for 1 output partition)
+ */
+template <typename SizeT>
+struct PartitionScanTuple<SizeT, 1> : VectorHelper<SizeT, 1>::Type
+{
+    __device__ __forceinline__ PartitionScanTuple operator+(const PartitionScanTuple &other)
+    {
+        PartitionScanTuple retval;
+        retval.x = x + other.x;
+        return retval;
+    }
+
+    template <typename PredicateOp, typename T>
+    __device__ __forceinline__ void SetFlags(PredicateOp pred_op, T val)
+    {
+        this->x = pred_op(val);
+    }
+
+    template <typename PredicateOp, typename T, typename OutputIteratorRA, SizeT num_items>
+    __device__ __forceinline__ void Scatter(PredicateOp pred_op, T val, OutputIteratorRA d_out, SizeT num_items)
+    {
+        if (pred_op(val))
+            d_out[this->x - 1] = val;
+    }
+
+};
+
+
+/**
+ * Tuple type for scanning partition membership flags (specialized for 2 output partitions)
+ */
+template <typename SizeT>
+struct PartitionScanTuple<SizeT, 2> : VectorHelper<SizeT, 2>::Type
+{
+    __device__ __forceinline__ PartitionScanTuple operator+(const PartitionScanTuple &other)
+    {
+        PartitionScanTuple retval;
+        retval.x = x + other.x;
+        retval.y = y + other.y;
+        return retval;
+    }
+
+    template <typename PredicateOp, typename T>
+    __device__ __forceinline__ void SetFlags(PredicateOp pred_op, T val)
+    {
+        bool pred = pred_op(val);
+        this->x = pred;
+        this->y = !pred;
+    }
+
+    template <typename PredicateOp, typename T, typename OutputIteratorRA, SizeT num_items>
+    __device__ __forceinline__ void Scatter(PredicateOp pred_op, T val, OutputIteratorRA d_out, SizeT num_items)
+    {
+        SizeT scatter_offset = (pred_op(val)) ?
+            this->x - 1 :
+            num_items - this->y;
+
+        d_out[scatter_offset] = val;
+    }
+};
+
+
+
+
+/******************************************************************************
+ * Thread block abstractions
+ ******************************************************************************/
+
+/**
+ * \brief BlockPartitionTiles implements a stateful abstraction of CUDA thread blocks for participating in device-wide list partitioning.
+ *
+ * Implements a single-pass "domino" strategy with adaptive prefix lookback.
+ */
+template <
+    typename BlockPartitionTilesPolicy, ///< Tuning policy
+    typename InputIteratorRA,           ///< Input iterator type
+    typename OutputIteratorRA,          ///< Output iterator type
+    typename PredicateOp,               ///< Partition predicate functor type
+    typename SizeT>                     ///< Offset integer type
+struct BlockPartitionTiles
+{
+    //---------------------------------------------------------------------
+    // Types and constants
+    //---------------------------------------------------------------------
+
+    // Constants
+    enum
+    {
+        PARTITIONS          = BlockPartitionTilesPolicy::PARTITIONS,
+        BLOCK_THREADS       = BlockPartitionTilesPolicy::BLOCK_THREADS,
+        ITEMS_PER_THREAD    = BlockPartitionTilesPolicy::ITEMS_PER_THREAD,
+        TILE_ITEMS          = BLOCK_THREADS * ITEMS_PER_THREAD,
+    };
+
+    // Load modifier
+    static const PtxLoadModifier LOAD_MODIFIER = BlockPartitionTilesPolicy::LOAD_MODIFIER;
+
+    // Data type of input iterator
+    typedef typename std::iterator_traits<InputIteratorRA>::value_type T;
+
+    // Tuple type for scanning partition membership flags
+    typedef PartitionScanTuple<SizeT, PARTITIONS> PartitionScanTuple;
+
+    // Tile status descriptor type
+    typedef ScanTileDescriptor<PartitionScanTuple> ScanTileDescriptorT;
+
+    // Block scan type for scanning membership flag scan_tuples
+    typedef BlockScan<
+        PartitionScanTuple,
+        BlockPartitionTilesPolicy::BLOCK_THREADS,
+        BlockPartitionTilesPolicy::SCAN_ALGORITHM> BlockScanT;
+
+    // Callback type for obtaining inter-tile prefix during block scan
+    typedef DeviceScanBlockPrefixOp<PartitionScanTuple, Sum> InterblockPrefixOp;
+
+    // Shared memory type for this threadblock
+    struct TempStorage
+    {
+        typename InterblockPrefixOp::TempStorage    prefix;         // Smem needed for cooperative prefix callback
+        typename BlockScanT::TempStorage            scan;           // Smem needed for tile scanning
+        SizeT                                       tile_idx;       // Shared tile index
+    };
+
+
+    //---------------------------------------------------------------------
+    // Per-thread fields
+    //---------------------------------------------------------------------
+
+    TempStorage                 &temp_storage;      ///< Reference to temp_storage
+    InputIteratorRA             d_in;               ///< Input data
+    OutputIteratorRA            d_out;              ///< Output data
+    ScanTileDescriptorT         *d_tile_status;     ///< Global list of tile status
+    PredicateOp                 pred_op;            ///< Unary predicate operator indicating membership in the first partition
+    SizeT                       num_items;          ///< Total number of input items
+
+
+    //---------------------------------------------------------------------
+    // Constructor
+    //---------------------------------------------------------------------
+
+    // Constructor
+    __device__ __forceinline__
+    BlockPartitionTiles(
+        TempStorage                 &temp_storage,      ///< Reference to temp_storage
+        InputIteratorRA             d_in,               ///< Input data
+        OutputIteratorRA            d_out,              ///< Output data
+        ScanTileDescriptorT         *d_tile_status,     ///< Global list of tile status
+        PredicateOp                 pred_op,            ///< Unary predicate operator indicating membership in the first partition
+        SizeT                       num_items)          ///< Total number of input items
+    :
+        temp_storage(temp_storage.Alias()),
+        d_in(d_in),
+        d_out(d_out),
+        d_tile_status(d_tile_status),
+        pred_op(pred_op),
+        num_items(num_items)
+    {}
+
+
+    //---------------------------------------------------------------------
+    // Domino scan
+    //---------------------------------------------------------------------
+
+    /**
+     * Process a tile of input
+     */
+    template <bool FULL_TILE>
+    __device__ __forceinline__ void ConsumeTile(
+        int                 tile_idx,           ///< Tile index
+        SizeT               block_offset,       ///< Tile offset
+        PartitionScanTuple  &partition_ends)    ///< Running total
+    {
+        T                   items[ITEMS_PER_THREAD];
+        PartitionScanTuple  scan_tuples[ITEMS_PER_THREAD];
+
+        // Load items
+        int valid_items = num_items - block_offset;
+        if (FULL_TILE)
+            LoadStriped<LOAD_MODIFIER, BLOCK_THREADS>(threadIdx.x, d_in + block_offset, items);
+        else
+            LoadStriped<LOAD_MODIFIER, BLOCK_THREADS>(threadIdx.x, d_in + block_offset, items, valid_items);
+
+        // Prevent hoisting
+//        __syncthreads();
+//        __threadfence_block();
+
+        // Set partition membership flags in scan scan_tuples
+        #pragma unroll
+        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ++ITEM)
+        {
+            scan_tuples[ITEM].SetFlags(pred_op, items[ITEM]);
+        }
+
+        // Perform inclusive scan over scan scan_tuples
+        PartitionScanTuple block_aggregate;
+        if (tile_idx == 0)
+        {
+            BlockScanT(temp_storage.scan).InclusiveScan(scan_tuples, scan_tuples, Sum(), block_aggregate);
+            partition_ends = block_aggregate;
+
+            // Update tile status if there are successor tiles
+            if (FULL_TILE && (threadIdx.x == 0))
+                ScanTileDescriptorT::SetPrefix(d_tile_status, block_aggregate);
+        }
+        else
+        {
+            InterblockPrefixOp prefix_op(d_tile_status, temp_storage.prefix, Sum(), tile_idx);
+            BlockScanT(temp_storage.scan).InclusiveScan(scan_tuples, scan_tuples, Sum(), block_aggregate, prefix_op);
+            partition_ends = prefix_op.inclusive_prefix;
+        }
+
+        // Scatter items
+        #pragma unroll
+        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ++ITEM)
+        {
+            // Scatter if not out-of-bounds
+            if (FULL_TILE || (threadIdx.x + (ITEM * BLOCK_THREADS) < valid_items))
+            {
+                scan_tuples[ITEM].Scatter(pred_op, items[ITEM], d_out, num_items);
+            }
+        }
+    }
+
+
+    /**
+     * Dequeue and scan tiles of items as part of a domino scan
+     */
+    __device__ __forceinline__ void ConsumeTiles(
+        GridQueue<int>      queue,              ///< [in] Queue descriptor for assigning tiles of work to thread blocks
+        SizeT               num_tiles,          ///< [in] Total number of input tiles
+        PartitionScanTuple  &partition_ends,    ///< [out] Running partition end offsets
+        bool                &is_last_tile)      ///< [out] Whether or not this block handled the last tile (i.e., partition_ends is valid for the entire input)
+    {
+#if CUB_PTX_ARCH < 200
+
+        // No concurrent kernels allowed and blocks are launched in increasing order, so just assign one tile per block (up to 65K blocks)
+        int     tile_idx        = blockIdx.x;
+        SizeT   block_offset    = SizeT(TILE_ITEMS) * tile_idx;
+
+        if (block_offset + TILE_ITEMS <= num_items)
+        {
+            ConsumeTile<true>(tile_idx, block_offset, partition_ends);
+        }
+        else if (block_offset < num_items)
+        {
+            ConsumeTile<false>(tile_idx, block_offset, partition_ends);
+        }
+        is_last_tile = (tile_idx == num_tiles - 1);
+
+#else
+
+        // Get first tile
+        if (threadIdx.x == 0)
+            temp_storage.tile_idx = queue.Drain(1);
+
+        __syncthreads();
+
+        int tile_idx = temp_storage.tile_idx;
+        SizeT block_offset = SizeT(TILE_ITEMS) * tile_idx;
+
+        while (block_offset + TILE_ITEMS <= num_items)
+        {
+            // Consume full tile
+            ConsumeTile<true>(tile_idx, block_offset, partition_ends);
+            is_last_tile = (tile_idx == num_tiles - 1);
+
+            // Get next tile
+            if (threadIdx.x == 0)
+                temp_storage.tile_idx = queue.Drain(1);
+
+            __syncthreads();
+
+            tile_idx = temp_storage.tile_idx;
+            block_offset = SizeT(TILE_ITEMS) * tile_idx;
+        }
+
+        // Consume a partially-full tile
+        if (block_offset < num_items)
+        {
+            ConsumeTile<false>(tile_idx, block_offset, partition_ends);
+            is_last_tile = (tile_idx == num_tiles - 1);
+        }
+#endif
+    }
+};
+
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
+
diff --git a/lib/kokkos/TPL/cub/device/block/block_radix_sort_downsweep_tiles.cuh b/lib/kokkos/TPL/cub/device/block/block_radix_sort_downsweep_tiles.cuh
new file mode 100755
index 0000000000..91d628e000
--- /dev/null
+++ b/lib/kokkos/TPL/cub/device/block/block_radix_sort_downsweep_tiles.cuh
@@ -0,0 +1,713 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ *
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ *
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * BlockRadixSortDownsweepTiles implements a stateful abstraction of CUDA thread blocks for participating in device-wide radix sort downsweep.
+ */
+
+
+#pragma once
+
+#include "../../thread/thread_load.cuh"
+#include "../../block/block_load.cuh"
+#include "../../block/block_store.cuh"
+#include "../../block/block_radix_rank.cuh"
+#include "../../block/block_exchange.cuh"
+#include "../../util_type.cuh"
+#include "../../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+/******************************************************************************
+ * Tuning policy types
+ ******************************************************************************/
+
+/**
+ * Types of scattering strategies
+ */
+enum RadixSortScatterAlgorithm
+{
+    RADIX_SORT_SCATTER_DIRECT,      ///< Scatter directly from registers to global bins
+    RADIX_SORT_SCATTER_TWO_PHASE,   ///< First scatter from registers into shared memory bins, then into global bins
+};
+
+
+/**
+ * Tuning policy for BlockRadixSortDownsweepTiles
+ */
+template <
+    int                         _BLOCK_THREADS,             ///< The number of threads per CTA
+    int                         _ITEMS_PER_THREAD,          ///< The number of consecutive downsweep keys to process per thread
+    BlockLoadAlgorithm          _LOAD_ALGORITHM,            ///< The BlockLoad algorithm to use
+    PtxLoadModifier             _LOAD_MODIFIER,             ///< The PTX cache-modifier to use for loads
+    bool                        _EXCHANGE_TIME_SLICING,     ///< Whether or not to time-slice key/value exchanges through shared memory to lower shared memory pressure
+    bool                        _MEMOIZE_OUTER_SCAN,        ///< Whether or not to buffer outer raking scan partials to incur fewer shared memory reads at the expense of higher register pressure.  See BlockScanAlgorithm::BLOCK_SCAN_RAKING_MEMOIZE for more details.
+    BlockScanAlgorithm          _INNER_SCAN_ALGORITHM,      ///< The cub::BlockScanAlgorithm algorithm to use
+    RadixSortScatterAlgorithm   _SCATTER_ALGORITHM,         ///< The scattering strategy to use
+    cudaSharedMemConfig         _SMEM_CONFIG,               ///< Shared memory bank mode (default: \p cudaSharedMemBankSizeFourByte)
+    int                         _RADIX_BITS>                ///< The number of radix bits, i.e., log2(bins)
+struct BlockRadixSortDownsweepTilesPolicy
+{
+    enum
+    {
+        BLOCK_THREADS           = _BLOCK_THREADS,
+        ITEMS_PER_THREAD        = _ITEMS_PER_THREAD,
+        EXCHANGE_TIME_SLICING   = _EXCHANGE_TIME_SLICING,
+        RADIX_BITS              = _RADIX_BITS,
+        MEMOIZE_OUTER_SCAN      = _MEMOIZE_OUTER_SCAN,
+        TILE_ITEMS              = BLOCK_THREADS * ITEMS_PER_THREAD,
+    };
+
+    static const BlockLoadAlgorithm         LOAD_ALGORITHM          = _LOAD_ALGORITHM;
+    static const PtxLoadModifier            LOAD_MODIFIER           = _LOAD_MODIFIER;
+    static const BlockScanAlgorithm         INNER_SCAN_ALGORITHM    = _INNER_SCAN_ALGORITHM;
+    static const RadixSortScatterAlgorithm  SCATTER_ALGORITHM       = _SCATTER_ALGORITHM;
+    static const cudaSharedMemConfig        SMEM_CONFIG             = _SMEM_CONFIG;
+
+    typedef BlockRadixSortDownsweepTilesPolicy<
+        BLOCK_THREADS,
+        ITEMS_PER_THREAD,
+        LOAD_ALGORITHM,
+        LOAD_MODIFIER,
+        EXCHANGE_TIME_SLICING,
+        MEMOIZE_OUTER_SCAN,
+        INNER_SCAN_ALGORITHM,
+        SCATTER_ALGORITHM,
+        SMEM_CONFIG,
+        CUB_MAX(1, RADIX_BITS - 1)> AltPolicy;
+};
+
+
+/******************************************************************************
+ * Thread block abstractions
+ ******************************************************************************/
+
+/**
+ * CTA-wide "downsweep" abstraction for distributing keys from
+ * a range of input tiles.
+ */
+template <
+    typename BlockRadixSortDownsweepTilesPolicy,
+    typename Key,
+    typename Value,
+    typename SizeT>
+struct BlockRadixSortDownsweepTiles
+{
+    //---------------------------------------------------------------------
+    // Type definitions and constants
+    //---------------------------------------------------------------------
+
+    // Appropriate unsigned-bits representation of Key
+    typedef typename Traits<Key>::UnsignedBits UnsignedBits;
+
+    static const UnsignedBits MIN_KEY = Traits<Key>::MIN_KEY;
+    static const UnsignedBits MAX_KEY = Traits<Key>::MAX_KEY;
+
+    static const BlockLoadAlgorithm         LOAD_ALGORITHM          = BlockRadixSortDownsweepTilesPolicy::LOAD_ALGORITHM;
+    static const PtxLoadModifier            LOAD_MODIFIER           = BlockRadixSortDownsweepTilesPolicy::LOAD_MODIFIER;
+    static const BlockScanAlgorithm         INNER_SCAN_ALGORITHM    = BlockRadixSortDownsweepTilesPolicy::INNER_SCAN_ALGORITHM;
+    static const RadixSortScatterAlgorithm  SCATTER_ALGORITHM       = BlockRadixSortDownsweepTilesPolicy::SCATTER_ALGORITHM;
+    static const cudaSharedMemConfig        SMEM_CONFIG             = BlockRadixSortDownsweepTilesPolicy::SMEM_CONFIG;
+
+    enum
+    {
+        BLOCK_THREADS           = BlockRadixSortDownsweepTilesPolicy::BLOCK_THREADS,
+        ITEMS_PER_THREAD        = BlockRadixSortDownsweepTilesPolicy::ITEMS_PER_THREAD,
+        EXCHANGE_TIME_SLICING   = BlockRadixSortDownsweepTilesPolicy::EXCHANGE_TIME_SLICING,
+        RADIX_BITS              = BlockRadixSortDownsweepTilesPolicy::RADIX_BITS,
+        MEMOIZE_OUTER_SCAN      = BlockRadixSortDownsweepTilesPolicy::MEMOIZE_OUTER_SCAN,
+        TILE_ITEMS              = BLOCK_THREADS * ITEMS_PER_THREAD,
+
+        RADIX_DIGITS            = 1 << RADIX_BITS,
+        KEYS_ONLY               = Equals<Value, NullType>::VALUE,
+
+        WARP_THREADS            = PtxArchProps::LOG_WARP_THREADS,
+        WARPS                   = (BLOCK_THREADS + WARP_THREADS - 1) / WARP_THREADS,
+
+        BYTES_PER_SIZET         = sizeof(SizeT),
+        LOG_BYTES_PER_SIZET     = Log2<BYTES_PER_SIZET>::VALUE,
+
+        LOG_SMEM_BANKS          = PtxArchProps::LOG_SMEM_BANKS,
+        SMEM_BANKS              = 1 << LOG_SMEM_BANKS,
+
+        DIGITS_PER_SCATTER_PASS = BLOCK_THREADS / SMEM_BANKS,
+        SCATTER_PASSES          = RADIX_DIGITS / DIGITS_PER_SCATTER_PASS,
+
+        LOG_STORE_TXN_THREADS   = LOG_SMEM_BANKS,
+        STORE_TXN_THREADS       = 1 << LOG_STORE_TXN_THREADS,
+    };
+
+    // BlockRadixRank type
+    typedef BlockRadixRank<
+        BLOCK_THREADS,
+        RADIX_BITS,
+        MEMOIZE_OUTER_SCAN,
+        INNER_SCAN_ALGORITHM,
+        SMEM_CONFIG> BlockRadixRank;
+
+    // BlockLoad type (keys)
+    typedef BlockLoad<
+        UnsignedBits*,
+        BLOCK_THREADS,
+        ITEMS_PER_THREAD,
+        LOAD_ALGORITHM,
+        LOAD_MODIFIER,
+        EXCHANGE_TIME_SLICING> BlockLoadKeys;
+
+    // BlockLoad type (values)
+    typedef BlockLoad<
+        Value*,
+        BLOCK_THREADS,
+        ITEMS_PER_THREAD,
+        LOAD_ALGORITHM,
+        LOAD_MODIFIER,
+        EXCHANGE_TIME_SLICING> BlockLoadValues;
+
+    // BlockExchange type (keys)
+    typedef BlockExchange<
+        UnsignedBits,
+        BLOCK_THREADS,
+        ITEMS_PER_THREAD,
+        EXCHANGE_TIME_SLICING> BlockExchangeKeys;
+
+    // BlockExchange type (values)
+    typedef BlockExchange<
+        Value,
+        BLOCK_THREADS,
+        ITEMS_PER_THREAD,
+        EXCHANGE_TIME_SLICING> BlockExchangeValues;
+
+
+    /**
+     * Shared memory storage layout
+     */
+    struct _TempStorage
+    {
+        SizeT   relative_bin_offsets[RADIX_DIGITS + 1];
+        bool    short_circuit;
+
+        union
+        {
+            typename BlockRadixRank::TempStorage        ranking;
+            typename BlockLoadKeys::TempStorage         load_keys;
+            typename BlockLoadValues::TempStorage       load_values;
+            typename BlockExchangeKeys::TempStorage     exchange_keys;
+            typename BlockExchangeValues::TempStorage   exchange_values;
+        };
+    };
+
+
+    /// Alias wrapper allowing storage to be unioned
+    struct TempStorage : Uninitialized<_TempStorage> {};
+
+
+    //---------------------------------------------------------------------
+    // Thread fields
+    //---------------------------------------------------------------------
+
+    // Shared storage for this CTA
+    _TempStorage    &temp_storage;
+
+    // Input and output device pointers
+    UnsignedBits    *d_keys_in;
+    UnsignedBits    *d_keys_out;
+    Value           *d_values_in;
+    Value           *d_values_out;
+
+    // The global scatter base offset for each digit (valid in the first RADIX_DIGITS threads)
+    SizeT           bin_offset;
+
+    // The least-significant bit position of the current digit to extract
+    int             current_bit;
+
+    // Whether to short-ciruit
+    bool            short_circuit;
+
+
+
+    //---------------------------------------------------------------------
+    // Utility methods
+    //---------------------------------------------------------------------
+
+    /**
+     * Decodes given keys to lookup digit offsets in shared memory
+     */
+    __device__ __forceinline__ void DecodeRelativeBinOffsets(
+        UnsignedBits    (&twiddled_keys)[ITEMS_PER_THREAD],
+        SizeT           (&relative_bin_offsets)[ITEMS_PER_THREAD])
+    {
+        #pragma unroll
+        for (int KEY = 0; KEY < ITEMS_PER_THREAD; KEY++)
+        {
+            UnsignedBits digit = BFE(twiddled_keys[KEY], current_bit, RADIX_BITS);
+
+            // Lookup base digit offset from shared memory
+            relative_bin_offsets[KEY] = temp_storage.relative_bin_offsets[digit];
+        }
+    }
+
+
+    /**
+     * Scatter ranked items to global memory
+     */
+    template <bool FULL_TILE, typename T>
+    __device__ __forceinline__ void ScatterItems(
+        T       (&items)[ITEMS_PER_THREAD],
+        int     (&local_ranks)[ITEMS_PER_THREAD],
+        SizeT   (&relative_bin_offsets)[ITEMS_PER_THREAD],
+        T       *d_out,
+        SizeT   valid_items)
+    {
+        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ++ITEM)
+        {
+            // Scatter if not out-of-bounds
+            if (FULL_TILE || (local_ranks[ITEM] < valid_items))
+            {
+                d_out[relative_bin_offsets[ITEM] + local_ranks[ITEM]] = items[ITEM];
+            }
+        }
+    }
+
+
+    /**
+     * Scatter ranked keys directly to global memory
+     */
+    template <bool FULL_TILE>
+    __device__ __forceinline__ void ScatterKeys(
+        UnsignedBits                            (&twiddled_keys)[ITEMS_PER_THREAD],
+        SizeT                                   (&relative_bin_offsets)[ITEMS_PER_THREAD],
+        int                                     (&ranks)[ITEMS_PER_THREAD],
+        SizeT                                   valid_items,
+        Int2Type<RADIX_SORT_SCATTER_DIRECT>     scatter_algorithm)
+    {
+        // Compute scatter offsets
+        DecodeRelativeBinOffsets(twiddled_keys, relative_bin_offsets);
+
+        // Untwiddle keys before outputting
+        UnsignedBits keys[ITEMS_PER_THREAD];
+
+        #pragma unroll
+        for (int KEY = 0; KEY < ITEMS_PER_THREAD; KEY++)
+        {
+            keys[KEY] = Traits<Key>::TwiddleOut(twiddled_keys[KEY]);
+        }
+
+        // Scatter to global
+        ScatterItems<FULL_TILE>(keys, ranks, relative_bin_offsets, d_keys_out, valid_items);
+    }
+
+
+    /**
+     * Scatter ranked keys through shared memory, then to global memory
+     */
+    template <bool FULL_TILE>
+    __device__ __forceinline__ void ScatterKeys(
+        UnsignedBits                            (&twiddled_keys)[ITEMS_PER_THREAD],
+        SizeT                                   (&relative_bin_offsets)[ITEMS_PER_THREAD],
+        int                                     (&ranks)[ITEMS_PER_THREAD],
+        SizeT                                   valid_items,
+        Int2Type<RADIX_SORT_SCATTER_TWO_PHASE>  scatter_algorithm)
+    {
+        // Exchange keys through shared memory
+        BlockExchangeKeys(temp_storage.exchange_keys).ScatterToStriped(twiddled_keys, ranks);
+
+        // Compute striped local ranks
+        int local_ranks[ITEMS_PER_THREAD];
+        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ++ITEM)
+        {
+            local_ranks[ITEM] = threadIdx.x + (ITEM * BLOCK_THREADS);
+        }
+
+        // Scatter directly
+        ScatterKeys<FULL_TILE>(
+            twiddled_keys,
+            relative_bin_offsets,
+            local_ranks,
+            valid_items,
+            Int2Type<RADIX_SORT_SCATTER_DIRECT>());
+    }
+
+
+    /**
+     * Scatter ranked values directly to global memory
+     */
+    template <bool FULL_TILE>
+    __device__ __forceinline__ void ScatterValues(
+        Value                                   (&values)[ITEMS_PER_THREAD],
+        SizeT                                   (&relative_bin_offsets)[ITEMS_PER_THREAD],
+        int                                     (&ranks)[ITEMS_PER_THREAD],
+        SizeT                                   valid_items,
+        Int2Type<RADIX_SORT_SCATTER_DIRECT>     scatter_algorithm)
+    {
+        // Scatter to global
+        ScatterItems<FULL_TILE>(values, ranks, relative_bin_offsets, d_values_out, valid_items);
+    }
+
+
+    /**
+     * Scatter ranked values through shared memory, then to global memory
+     */
+    template <bool FULL_TILE>
+    __device__ __forceinline__ void ScatterValues(
+        Value                                   (&values)[ITEMS_PER_THREAD],
+        SizeT                                   (&relative_bin_offsets)[ITEMS_PER_THREAD],
+        int                                     (&ranks)[ITEMS_PER_THREAD],
+        SizeT                                   valid_items,
+        Int2Type<RADIX_SORT_SCATTER_TWO_PHASE>  scatter_algorithm)
+    {
+        __syncthreads();
+
+        // Exchange keys through shared memory
+        BlockExchangeValues(temp_storage.exchange_values).ScatterToStriped(values, ranks);
+
+        // Compute striped local ranks
+        int local_ranks[ITEMS_PER_THREAD];
+        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ++ITEM)
+        {
+            local_ranks[ITEM] = threadIdx.x + (ITEM * BLOCK_THREADS);
+        }
+
+        // Scatter directly
+        ScatterValues<FULL_TILE>(
+            values,
+            relative_bin_offsets,
+            local_ranks,
+            valid_items,
+            Int2Type<RADIX_SORT_SCATTER_DIRECT>());
+    }
+
+
+    /**
+     * Load a tile of items (specialized for full tile)
+     */
+    template <typename BlockLoadT, typename T>
+    __device__ __forceinline__ void LoadItems(
+        BlockLoadT      &block_loader, 
+        T               (&items)[ITEMS_PER_THREAD],
+        T               *d_in, 
+        SizeT           valid_items, 
+        Int2Type<true>  is_full_tile)
+    {
+        block_loader.Load(d_in, items);
+    }
+
+
+    /**
+     * Load a tile of items (specialized for partial tile)
+     */
+    template <typename BlockLoadT, typename T>
+    __device__ __forceinline__ void LoadItems(
+        BlockLoadT      &block_loader, 
+        T               (&items)[ITEMS_PER_THREAD],
+        T               *d_in, 
+        SizeT           valid_items, 
+        Int2Type<false> is_full_tile)
+    {
+        block_loader.Load(d_in, items, valid_items);
+    }
+
+
+    /**
+     * Truck along associated values
+     */
+    template <bool FULL_TILE, typename _Value>
+    __device__ __forceinline__ void GatherScatterValues(
+        _Value      (&values)[ITEMS_PER_THREAD],
+        SizeT       (&relative_bin_offsets)[ITEMS_PER_THREAD],
+        int         (&ranks)[ITEMS_PER_THREAD],
+        SizeT       block_offset,
+        SizeT       valid_items)
+    {
+        BlockLoadValues loader(temp_storage.load_values);
+        LoadItems(
+            loader,
+            values,
+            d_values_in + block_offset,
+            valid_items,
+            Int2Type<FULL_TILE>());
+
+        ScatterValues<FULL_TILE>(
+            values,
+            relative_bin_offsets,
+            ranks,
+            valid_items,
+            Int2Type<SCATTER_ALGORITHM>());
+    }
+
+
+    /**
+     * Truck along associated values (specialized for key-only sorting)
+     */
+    template <bool FULL_TILE>
+    __device__ __forceinline__ void GatherScatterValues(
+        NullType    (&values)[ITEMS_PER_THREAD],
+        SizeT       (&relative_bin_offsets)[ITEMS_PER_THREAD],
+        int         (&ranks)[ITEMS_PER_THREAD],
+        SizeT       block_offset,
+        SizeT       valid_items)
+    {}
+
+
+    /**
+     * Process tile
+     */
+    template <bool FULL_TILE>
+    __device__ __forceinline__ void ProcessTile(
+        SizeT block_offset,
+        const SizeT &valid_items = TILE_ITEMS)
+    {
+        // Per-thread tile data
+        UnsignedBits    keys[ITEMS_PER_THREAD];                     // Keys
+        UnsignedBits    twiddled_keys[ITEMS_PER_THREAD];            // Twiddled keys
+        int             ranks[ITEMS_PER_THREAD];                    // For each key, the local rank within the CTA
+        SizeT           relative_bin_offsets[ITEMS_PER_THREAD];     // For each key, the global scatter base offset of the corresponding digit
+
+        if (LOAD_ALGORITHM != BLOCK_LOAD_DIRECT) __syncthreads();
+
+        // Assign max-key to all keys
+        #pragma unroll
+        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ++ITEM)
+        {
+            keys[ITEM] = MAX_KEY;
+        }
+
+        // Load tile of keys
+        BlockLoadKeys loader(temp_storage.load_keys);
+        LoadItems(
+            loader,
+            keys,
+            d_keys_in + block_offset,
+            valid_items, 
+            Int2Type<FULL_TILE>());
+
+        __syncthreads();
+
+        // Twiddle key bits if necessary
+        #pragma unroll
+        for (int KEY = 0; KEY < ITEMS_PER_THREAD; KEY++)
+        {
+            twiddled_keys[KEY] = Traits<Key>::TwiddleIn(keys[KEY]);
+        }
+
+        // Rank the twiddled keys
+        int inclusive_digit_prefix;
+        BlockRadixRank(temp_storage.ranking).RankKeys(
+            twiddled_keys,
+            ranks,
+            current_bit,
+            inclusive_digit_prefix);
+
+        // Update global scatter base offsets for each digit
+        if ((BLOCK_THREADS == RADIX_DIGITS) || (threadIdx.x < RADIX_DIGITS))
+        {
+            int exclusive_digit_prefix;
+
+            // Get exclusive digit prefix from inclusive prefix
+#if CUB_PTX_ARCH >= 300
+            exclusive_digit_prefix = ShuffleUp(inclusive_digit_prefix, 1);
+            if (threadIdx.x == 0)
+                exclusive_digit_prefix = 0;
+#else
+            volatile int* exchange = reinterpret_cast<int *>(temp_storage.relative_bin_offsets);
+            exchange[threadIdx.x] = 0;
+            exchange[threadIdx.x + 1] = inclusive_digit_prefix;
+            exclusive_digit_prefix = exchange[threadIdx.x];
+#endif
+
+            bin_offset -= exclusive_digit_prefix;
+            temp_storage.relative_bin_offsets[threadIdx.x] = bin_offset;
+            bin_offset += inclusive_digit_prefix;
+        }
+
+        __syncthreads();
+
+        // Scatter keys
+        ScatterKeys<FULL_TILE>(twiddled_keys, relative_bin_offsets, ranks, valid_items, Int2Type<SCATTER_ALGORITHM>());
+
+        // Gather/scatter values
+        Value values[ITEMS_PER_THREAD];
+        GatherScatterValues<FULL_TILE>(values, relative_bin_offsets, ranks, block_offset, valid_items);
+    }
+
+
+    /**
+     * Copy tiles within the range of input
+     */
+    template <typename T>
+    __device__ __forceinline__ void Copy(
+        T       *d_in,
+        T       *d_out,
+        SizeT   block_offset,
+        SizeT   block_oob)
+    {
+        // Simply copy the input
+        while (block_offset + TILE_ITEMS <= block_oob)
+        {
+            T items[ITEMS_PER_THREAD];
+
+            LoadStriped<LOAD_DEFAULT, BLOCK_THREADS>(threadIdx.x, d_in + block_offset, items);
+            __syncthreads();
+            StoreStriped<STORE_DEFAULT, BLOCK_THREADS>(threadIdx.x, d_out + block_offset, items);
+
+            block_offset += TILE_ITEMS;
+        }
+
+        // Clean up last partial tile with guarded-I/O
+        if (block_offset < block_oob)
+        {
+            SizeT valid_items = block_oob - block_offset;
+
+            T items[ITEMS_PER_THREAD];
+
+            LoadStriped<LOAD_DEFAULT, BLOCK_THREADS>(threadIdx.x, d_in + block_offset, items, valid_items);
+            __syncthreads();
+            StoreStriped<STORE_DEFAULT, BLOCK_THREADS>(threadIdx.x, d_out + block_offset, items, valid_items);
+        }
+    }
+
+
+    /**
+     * Copy tiles within the range of input (specialized for NullType)
+     */
+    __device__ __forceinline__ void Copy(
+        NullType    *d_in,
+        NullType    *d_out,
+        SizeT       block_offset,
+        SizeT       block_oob)
+    {}
+
+
+    //---------------------------------------------------------------------
+    // Interface
+    //---------------------------------------------------------------------
+
+    /**
+     * Constructor
+     */
+    __device__ __forceinline__ BlockRadixSortDownsweepTiles(
+        TempStorage &temp_storage,
+        SizeT       bin_offset,
+        Key         *d_keys_in,
+        Key         *d_keys_out,
+        Value       *d_values_in,
+        Value       *d_values_out,
+        int         current_bit)
+    :
+        temp_storage(temp_storage.Alias()),
+        bin_offset(bin_offset),
+        d_keys_in(reinterpret_cast<UnsignedBits*>(d_keys_in)),
+        d_keys_out(reinterpret_cast<UnsignedBits*>(d_keys_out)),
+        d_values_in(d_values_in),
+        d_values_out(d_values_out),
+        current_bit(current_bit),
+        short_circuit(false)
+    {}
+
+
+    /**
+     * Constructor
+     */
+    __device__ __forceinline__ BlockRadixSortDownsweepTiles(
+        TempStorage &temp_storage,
+        SizeT       num_items,
+        SizeT       *d_spine,
+        Key         *d_keys_in,
+        Key         *d_keys_out,
+        Value       *d_values_in,
+        Value       *d_values_out,
+        int         current_bit)
+    :
+        temp_storage(temp_storage.Alias()),
+        d_keys_in(reinterpret_cast<UnsignedBits*>(d_keys_in)),
+        d_keys_out(reinterpret_cast<UnsignedBits*>(d_keys_out)),
+        d_values_in(d_values_in),
+        d_values_out(d_values_out),
+        current_bit(current_bit)
+    {
+        // Load digit bin offsets (each of the first RADIX_DIGITS threads will load an offset for that digit)
+        if (threadIdx.x < RADIX_DIGITS)
+        {
+            // Short circuit if the first block's histogram has only bin counts of only zeros or problem-size
+            SizeT first_block_bin_offset = d_spine[gridDim.x * threadIdx.x];
+            int predicate = ((first_block_bin_offset == 0) || (first_block_bin_offset == num_items));
+            this->temp_storage.short_circuit = WarpAll(predicate);
+
+            // Load my block's bin offset for my bin
+            bin_offset = d_spine[(gridDim.x * threadIdx.x) + blockIdx.x];
+        }
+
+        __syncthreads();
+
+        short_circuit = this->temp_storage.short_circuit;
+    }
+
+
+    /**
+     * Distribute keys from a segment of input tiles.
+     */
+    __device__ __forceinline__ void ProcessTiles(
+        SizeT           block_offset,
+        const SizeT     &block_oob)
+    {
+        if (short_circuit)
+        {
+            // Copy keys
+            Copy(d_keys_in, d_keys_out, block_offset, block_oob);
+
+            // Copy values
+            Copy(d_values_in, d_values_out, block_offset, block_oob);
+        }
+        else
+        {
+            // Process full tiles of tile_items
+            while (block_offset + TILE_ITEMS <= block_oob)
+            {
+                ProcessTile<true>(block_offset);
+                block_offset += TILE_ITEMS;
+            }
+
+            // Clean up last partial tile with guarded-I/O
+            if (block_offset < block_oob)
+            {
+                ProcessTile<false>(block_offset, block_oob - block_offset);
+            }
+        }
+    }
+};
+
+
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
+
diff --git a/lib/kokkos/TPL/cub/device/block/block_radix_sort_upsweep_tiles.cuh b/lib/kokkos/TPL/cub/device/block/block_radix_sort_upsweep_tiles.cuh
new file mode 100755
index 0000000000..22f8c9c75e
--- /dev/null
+++ b/lib/kokkos/TPL/cub/device/block/block_radix_sort_upsweep_tiles.cuh
@@ -0,0 +1,464 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ *
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ *
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * BlockRadixSortUpsweepTiles implements a stateful abstraction of CUDA thread blocks for participating in device-wide radix sort upsweep.
+ */
+
+#pragma once
+
+#include "../../thread/thread_reduce.cuh"
+#include "../../thread/thread_load.cuh"
+#include "../../block/block_load.cuh"
+#include "../../util_type.cuh"
+#include "../../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+/******************************************************************************
+ * Tuning policy types
+ ******************************************************************************/
+
+/**
+ * Tuning policy for BlockRadixSortUpsweepTiles
+ */
+template <
+    int                 _BLOCK_THREADS,     ///< The number of threads per CTA
+    int                 _ITEMS_PER_THREAD,  ///< The number of items to load per thread per tile
+    PtxLoadModifier     _LOAD_MODIFIER,     ///< Load cache-modifier
+    int                 _RADIX_BITS>        ///< The number of radix bits, i.e., log2(bins)
+struct BlockRadixSortUpsweepTilesPolicy
+{
+    enum
+    {
+        BLOCK_THREADS       = _BLOCK_THREADS,
+        ITEMS_PER_THREAD    = _ITEMS_PER_THREAD,
+        RADIX_BITS          = _RADIX_BITS,
+        TILE_ITEMS          = BLOCK_THREADS * ITEMS_PER_THREAD,
+    };
+
+    static const PtxLoadModifier LOAD_MODIFIER = _LOAD_MODIFIER;
+
+    typedef BlockRadixSortUpsweepTilesPolicy<
+        BLOCK_THREADS,
+        ITEMS_PER_THREAD,
+        LOAD_MODIFIER,
+        CUB_MAX(1, RADIX_BITS - 1)> AltPolicy;
+};
+
+
+/******************************************************************************
+ * Thread block abstractions
+ ******************************************************************************/
+
+/**
+ * \brief BlockRadixSortUpsweepTiles implements a stateful abstraction of CUDA thread blocks for participating in device-wide radix sort upsweep.
+ *
+ * Computes radix digit histograms over a range of input tiles.
+ */
+template <
+    typename BlockRadixSortUpsweepTilesPolicy,
+    typename Key,
+    typename SizeT>
+struct BlockRadixSortUpsweepTiles
+{
+
+    //---------------------------------------------------------------------
+    // Type definitions and constants
+    //---------------------------------------------------------------------
+
+    typedef typename Traits<Key>::UnsignedBits UnsignedBits;
+
+    // Integer type for digit counters (to be packed into words of PackedCounters)
+    typedef unsigned char DigitCounter;
+
+    // Integer type for packing DigitCounters into columns of shared memory banks
+    typedef unsigned int PackedCounter;
+
+    static const PtxLoadModifier LOAD_MODIFIER = BlockRadixSortUpsweepTilesPolicy::LOAD_MODIFIER;
+
+    enum
+    {
+        RADIX_BITS              = BlockRadixSortUpsweepTilesPolicy::RADIX_BITS,
+        BLOCK_THREADS           = BlockRadixSortUpsweepTilesPolicy::BLOCK_THREADS,
+        KEYS_PER_THREAD         = BlockRadixSortUpsweepTilesPolicy::ITEMS_PER_THREAD,
+
+        RADIX_DIGITS            = 1 << RADIX_BITS,
+
+        LOG_WARP_THREADS        = PtxArchProps::LOG_WARP_THREADS,
+        WARP_THREADS            = 1 << LOG_WARP_THREADS,
+        WARPS                   = (BLOCK_THREADS + WARP_THREADS - 1) / WARP_THREADS,
+
+        TILE_ITEMS              = BLOCK_THREADS * KEYS_PER_THREAD,
+
+        BYTES_PER_COUNTER       = sizeof(DigitCounter),
+        LOG_BYTES_PER_COUNTER   = Log2<BYTES_PER_COUNTER>::VALUE,
+
+        PACKING_RATIO           = sizeof(PackedCounter) / sizeof(DigitCounter),
+        LOG_PACKING_RATIO       = Log2<PACKING_RATIO>::VALUE,
+
+        LOG_COUNTER_LANES       = CUB_MAX(0, RADIX_BITS - LOG_PACKING_RATIO),
+        COUNTER_LANES           = 1 << LOG_COUNTER_LANES,
+
+        // To prevent counter overflow, we must periodically unpack and aggregate the
+        // digit counters back into registers.  Each counter lane is assigned to a
+        // warp for aggregation.
+
+        LANES_PER_WARP          = CUB_MAX(1, (COUNTER_LANES + WARPS - 1) / WARPS),
+
+        // Unroll tiles in batches without risk of counter overflow
+        UNROLL_COUNT            = CUB_MIN(64, 255 / KEYS_PER_THREAD),
+        UNROLLED_ELEMENTS       = UNROLL_COUNT * TILE_ITEMS,
+    };
+
+
+
+    /**
+     * Shared memory storage layout
+     */
+    struct _TempStorage
+    {
+        union
+        {
+            DigitCounter    digit_counters[COUNTER_LANES][BLOCK_THREADS][PACKING_RATIO];
+            PackedCounter   packed_counters[COUNTER_LANES][BLOCK_THREADS];
+            SizeT           digit_partials[RADIX_DIGITS][WARP_THREADS + 1];
+        };
+    };
+
+
+    /// Alias wrapper allowing storage to be unioned
+    struct TempStorage : Uninitialized<_TempStorage> {};
+
+
+    //---------------------------------------------------------------------
+    // Thread fields (aggregate state bundle)
+    //---------------------------------------------------------------------
+
+    // Shared storage for this CTA
+    _TempStorage    &temp_storage;
+
+    // Thread-local counters for periodically aggregating composite-counter lanes
+    SizeT           local_counts[LANES_PER_WARP][PACKING_RATIO];
+
+    // Input and output device pointers
+    UnsignedBits    *d_keys_in;
+
+    // The least-significant bit position of the current digit to extract
+    int             current_bit;
+
+
+
+    //---------------------------------------------------------------------
+    // Helper structure for templated iteration
+    //---------------------------------------------------------------------
+
+    // Iterate
+    template <int COUNT, int MAX>
+    struct Iterate
+    {
+        enum {
+            HALF = (MAX / 2),
+        };
+
+        // BucketKeys
+        static __device__ __forceinline__ void BucketKeys(
+            BlockRadixSortUpsweepTiles &cta,
+            UnsignedBits keys[KEYS_PER_THREAD])
+        {
+            cta.Bucket(keys[COUNT]);
+
+            // Next
+            Iterate<COUNT + 1, MAX>::BucketKeys(cta, keys);
+        }
+
+        // ProcessTiles
+        static __device__ __forceinline__ void ProcessTiles(BlockRadixSortUpsweepTiles &cta, SizeT block_offset)
+        {
+            // Next
+            Iterate<1, HALF>::ProcessTiles(cta, block_offset);
+            Iterate<1, MAX - HALF>::ProcessTiles(cta, block_offset + (HALF * TILE_ITEMS));
+        }
+    };
+
+    // Terminate
+    template <int MAX>
+    struct Iterate<MAX, MAX>
+    {
+        // BucketKeys
+        static __device__ __forceinline__ void BucketKeys(BlockRadixSortUpsweepTiles &cta, UnsignedBits keys[KEYS_PER_THREAD]) {}
+
+        // ProcessTiles
+        static __device__ __forceinline__ void ProcessTiles(BlockRadixSortUpsweepTiles &cta, SizeT block_offset)
+        {
+            cta.ProcessFullTile(block_offset);
+        }
+    };
+
+
+    //---------------------------------------------------------------------
+    // Utility methods
+    //---------------------------------------------------------------------
+
+    /**
+     * Decode a key and increment corresponding smem digit counter
+     */
+    __device__ __forceinline__ void Bucket(UnsignedBits key)
+    {
+        // Perform transform op
+        UnsignedBits converted_key = Traits<Key>::TwiddleIn(key);
+
+        // Add in sub-counter offset
+        UnsignedBits sub_counter = BFE(converted_key, current_bit, LOG_PACKING_RATIO);
+
+        // Add in row offset
+        UnsignedBits row_offset = BFE(converted_key, current_bit + LOG_PACKING_RATIO, LOG_COUNTER_LANES);
+
+        // Increment counter
+        temp_storage.digit_counters[row_offset][threadIdx.x][sub_counter]++;
+
+    }
+
+
+    /**
+     * Reset composite counters
+     */
+    __device__ __forceinline__ void ResetDigitCounters()
+    {
+        #pragma unroll
+        for (int LANE = 0; LANE < COUNTER_LANES; LANE++)
+        {
+            temp_storage.packed_counters[LANE][threadIdx.x] = 0;
+        }
+    }
+
+
+    /**
+     * Reset the unpacked counters in each thread
+     */
+    __device__ __forceinline__ void ResetUnpackedCounters()
+    {
+        #pragma unroll
+        for (int LANE = 0; LANE < LANES_PER_WARP; LANE++)
+        {
+            #pragma unroll
+            for (int UNPACKED_COUNTER = 0; UNPACKED_COUNTER < PACKING_RATIO; UNPACKED_COUNTER++)
+            {
+                local_counts[LANE][UNPACKED_COUNTER] = 0;
+            }
+        }
+    }
+
+
+    /**
+     * Extracts and aggregates the digit counters for each counter lane
+     * owned by this warp
+     */
+    __device__ __forceinline__ void UnpackDigitCounts()
+    {
+        unsigned int warp_id = threadIdx.x >> LOG_WARP_THREADS;
+        unsigned int warp_tid = threadIdx.x & (WARP_THREADS - 1);
+
+        #pragma unroll
+        for (int LANE = 0; LANE < LANES_PER_WARP; LANE++)
+        {
+            const int counter_lane = (LANE * WARPS) + warp_id;
+            if (counter_lane < COUNTER_LANES)
+            {
+                #pragma unroll
+                for (int PACKED_COUNTER = 0; PACKED_COUNTER < BLOCK_THREADS; PACKED_COUNTER += WARP_THREADS)
+                {
+                    #pragma unroll
+                    for (int UNPACKED_COUNTER = 0; UNPACKED_COUNTER < PACKING_RATIO; UNPACKED_COUNTER++)
+                    {
+                        SizeT counter = temp_storage.digit_counters[counter_lane][warp_tid + PACKED_COUNTER][UNPACKED_COUNTER];
+                        local_counts[LANE][UNPACKED_COUNTER] += counter;
+                    }
+                }
+            }
+        }
+    }
+
+
+    /**
+     * Places unpacked counters into smem for final digit reduction
+     */
+    __device__ __forceinline__ void ReduceUnpackedCounts(SizeT &bin_count)
+    {
+        unsigned int warp_id = threadIdx.x >> LOG_WARP_THREADS;
+        unsigned int warp_tid = threadIdx.x & (WARP_THREADS - 1);
+
+        // Place unpacked digit counters in shared memory
+        #pragma unroll
+        for (int LANE = 0; LANE < LANES_PER_WARP; LANE++)
+        {
+            int counter_lane = (LANE * WARPS) + warp_id;
+            if (counter_lane < COUNTER_LANES)
+            {
+                int digit_row = counter_lane << LOG_PACKING_RATIO;
+
+                #pragma unroll
+                for (int UNPACKED_COUNTER = 0; UNPACKED_COUNTER < PACKING_RATIO; UNPACKED_COUNTER++)
+                {
+                    temp_storage.digit_partials[digit_row + UNPACKED_COUNTER][warp_tid] =
+                        local_counts[LANE][UNPACKED_COUNTER];
+                }
+            }
+        }
+
+        __syncthreads();
+
+        // Rake-reduce bin_count reductions
+        if (threadIdx.x < RADIX_DIGITS)
+        {
+            bin_count = ThreadReduce<WARP_THREADS>(
+                temp_storage.digit_partials[threadIdx.x],
+                Sum());
+        }
+    }
+
+
+    /**
+     * Processes a single, full tile
+     */
+    __device__ __forceinline__ void ProcessFullTile(SizeT block_offset)
+    {
+        // Tile of keys
+        UnsignedBits keys[KEYS_PER_THREAD];
+
+        LoadStriped<LOAD_MODIFIER, BLOCK_THREADS>(threadIdx.x, d_keys_in + block_offset, keys);
+
+        // Prevent hoisting
+//        __threadfence_block();
+//        __syncthreads();
+
+        // Bucket tile of keys
+        Iterate<0, KEYS_PER_THREAD>::BucketKeys(*this, keys);
+    }
+
+
+    /**
+     * Processes a single load (may have some threads masked off)
+     */
+    __device__ __forceinline__ void ProcessPartialTile(
+        SizeT block_offset,
+        const SizeT &block_oob)
+    {
+        // Process partial tile if necessary using single loads
+        block_offset += threadIdx.x;
+        while (block_offset < block_oob)
+        {
+            // Load and bucket key
+            UnsignedBits key = ThreadLoad<LOAD_MODIFIER>(d_keys_in + block_offset);
+            Bucket(key);
+            block_offset += BLOCK_THREADS;
+        }
+    }
+
+
+    //---------------------------------------------------------------------
+    // Interface
+    //---------------------------------------------------------------------
+
+    /**
+     * Constructor
+     */
+    __device__ __forceinline__ BlockRadixSortUpsweepTiles(
+        TempStorage &temp_storage,
+        Key         *d_keys_in,
+        int         current_bit)
+    :
+        temp_storage(temp_storage.Alias()),
+        d_keys_in(reinterpret_cast<UnsignedBits*>(d_keys_in)),
+        current_bit(current_bit)
+    {}
+
+
+    /**
+     * Compute radix digit histograms from a segment of input tiles.
+     */
+    __device__ __forceinline__ void ProcessTiles(
+        SizeT           block_offset,
+        const SizeT     &block_oob,
+        SizeT           &bin_count)                ///< [out] The digit count for tid'th bin (output param, valid in the first RADIX_DIGITS threads)
+    {
+        // Reset digit counters in smem and unpacked counters in registers
+        ResetDigitCounters();
+        ResetUnpackedCounters();
+
+        // Unroll batches of full tiles
+        while (block_offset + UNROLLED_ELEMENTS <= block_oob)
+        {
+            Iterate<0, UNROLL_COUNT>::ProcessTiles(*this, block_offset);
+            block_offset += UNROLLED_ELEMENTS;
+
+            __syncthreads();
+
+            // Aggregate back into local_count registers to prevent overflow
+            UnpackDigitCounts();
+
+            __syncthreads();
+
+            // Reset composite counters in lanes
+            ResetDigitCounters();
+        }
+
+        // Unroll single full tiles
+        while (block_offset + TILE_ITEMS <= block_oob)
+        {
+            ProcessFullTile(block_offset);
+            block_offset += TILE_ITEMS;
+        }
+
+        // Process partial tile if necessary
+        ProcessPartialTile(
+            block_offset,
+            block_oob);
+
+        __syncthreads();
+
+        // Aggregate back into local_count registers
+        UnpackDigitCounts();
+
+        __syncthreads();
+
+        // Final raking reduction of counts by bin
+        ReduceUnpackedCounts(bin_count);
+    }
+
+};
+
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
+
diff --git a/lib/kokkos/TPL/cub/device/block/block_reduce_by_key_tiles.cuh b/lib/kokkos/TPL/cub/device/block/block_reduce_by_key_tiles.cuh
new file mode 100755
index 0000000000..99e1980b6f
--- /dev/null
+++ b/lib/kokkos/TPL/cub/device/block/block_reduce_by_key_tiles.cuh
@@ -0,0 +1,399 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ *
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ *
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * cub::BlockReduceByKeyiles implements a stateful abstraction of CUDA thread blocks for participating in device-wide reduce-value-by-key.
+ */
+
+#pragma once
+
+#include <iterator>
+
+#include "scan_tiles_types.cuh"
+#include "../../block/block_load.cuh"
+#include "../../block/block_discontinuity.cuh"
+#include "../../block/block_scan.cuh"
+#include "../../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+/******************************************************************************
+ * Utility data types
+ ******************************************************************************/
+
+/// Scan tuple data type for reduce-value-by-key
+template <typename Value, typename SizeT>
+struct ReduceByKeyuple
+{
+    Value   value;      // Initially set as value, contains segment aggregate after prefix scan
+    SizeT   flag;       // Initially set as a tail flag, contains scatter offset after prefix scan
+};
+
+
+/// Binary reduce-by-key scan operator
+template <typename ReductionOp>
+struct ReduceByKeyScanOp
+{
+    /// Reduction functor
+    ReductionOp reduction_op;
+
+    /// Constructor
+    ReduceByKeyScanOp(ReductionOp reduction_op) : reduction_op(reduction_op)
+    {}
+
+    /// Binary scan operator
+    template <typename ReduceByKeyuple>
+    __device__ __forceinline__ ReduceByKeyuple operator()(
+        const ReduceByKeyuple &first,
+        const ReduceByKeyuple &second)
+    {
+        ReduceByKeyuple retval;
+        retval.val = (second.flag) ? second.val : reduction_op(first.val, second.val);
+        retval.flag = first.flag + second.flag;
+        return retval;
+    }
+};
+
+
+
+/******************************************************************************
+ * Tuning policy types
+ ******************************************************************************/
+
+/**
+ * Tuning policy for BlockReduceByKeyiles
+ */
+template <
+    int                         _BLOCK_THREADS,
+    int                         _ITEMS_PER_THREAD,
+    BlockLoadAlgorithm          _LOAD_ALGORITHM,
+    bool                        _LOAD_WARP_TIME_SLICING,
+    PtxLoadModifier             _LOAD_MODIFIER,
+    BlockScanAlgorithm          _SCAN_ALGORITHM>
+struct BlockReduceByKeyilesPolicy
+{
+    enum
+    {
+        BLOCK_THREADS           = _BLOCK_THREADS,
+        ITEMS_PER_THREAD        = _ITEMS_PER_THREAD,
+        LOAD_WARP_TIME_SLICING  = _LOAD_WARP_TIME_SLICING,
+    };
+
+    static const BlockLoadAlgorithm     LOAD_ALGORITHM      = _LOAD_ALGORITHM;
+    static const PtxLoadModifier        LOAD_MODIFIER       = _LOAD_MODIFIER;
+    static const BlockScanAlgorithm     SCAN_ALGORITHM      = _SCAN_ALGORITHM;
+};
+
+
+/******************************************************************************
+ * Thread block abstractions
+ ******************************************************************************/
+
+/**
+ * \brief BlockReduceByKeyiles implements a stateful abstraction of CUDA thread blocks for participating in device-wide prefix scan.
+ */
+template <
+    typename BlockReduceByKeyilesPolicy,   ///< Tuning policy
+    typename KeyInputIteratorRA,            ///< Random-access input iterator type for keys
+    typename KeyOutputIteratorRA,           ///< Random-access output iterator type for keys
+    typename ValueInputIteratorRA,          ///< Random-access input iterator type for values
+    typename ValueOutputIteratorRA,         ///< Random-access output iterator type for values
+    typename ReductionOp,                   ///< Reduction functor type
+    typename SizeT>                         ///< Offset integer type
+struct BlockReduceByKeyiles
+{
+    //---------------------------------------------------------------------
+    // Types and constants
+    //---------------------------------------------------------------------
+
+    // Data types of input iterators
+    typedef typename std::iterator_traits<KeyInputIteratorRA>::value_type   Key;    // Key data type
+    typedef typename std::iterator_traits<ValueInputIteratorRA>::value_type Value;  // Value data type
+
+    // Constants
+    enum
+    {
+        BLOCK_THREADS       = BlockReduceByKeyilesPolicy::BLOCK_THREADS,
+        ITEMS_PER_THREAD    = BlockReduceByKeyilesPolicy::ITEMS_PER_THREAD,
+        TILE_ITEMS          = BLOCK_THREADS * ITEMS_PER_THREAD,
+        STATUS_PADDING      = PtxArchProps::WARP_THREADS,
+    };
+
+    // Block load type for keys
+    typedef BlockLoad<
+        KeyInputIteratorRA,
+        BlockReduceByKeyilesPolicy::BLOCK_THREADS,
+        BlockReduceByKeyilesPolicy::ITEMS_PER_THREAD,
+        BlockReduceByKeyilesPolicy::LOAD_ALGORITHM,
+        BlockReduceByKeyilesPolicy::LOAD_MODIFIER,
+        BlockReduceByKeyilesPolicy::LOAD_WARP_TIME_SLICING>    BlockLoadKeys;
+
+    // Block load type for values
+    typedef BlockLoad<
+        ValueInputIteratorRA,
+        BlockReduceByKeyilesPolicy::BLOCK_THREADS,
+        BlockReduceByKeyilesPolicy::ITEMS_PER_THREAD,
+        BlockReduceByKeyilesPolicy::LOAD_ALGORITHM,
+        BlockReduceByKeyilesPolicy::LOAD_MODIFIER,
+        BlockReduceByKeyilesPolicy::LOAD_WARP_TIME_SLICING>    BlockLoadValues;
+
+    // Block discontinuity type for setting tail flags
+    typedef BlockDiscontinuity<Key, BLOCK_THREADS>              BlockDiscontinuityKeys;
+
+    // Scan tuple type
+    typedef ReduceByKeyuple<Value, SizeT>                      ScanTuple;
+
+    // Tile status descriptor type
+    typedef ScanTileDescriptor<ScanTuple>                 ScanTileDescriptorT;
+
+    // Block scan functor type
+    typedef ReduceByKeyScanOp<ReductionOp>                      ScanOp;
+
+    // Block scan prefix callback type
+    typedef DeviceScanBlockPrefixOp<ScanTuple, ScanOp>          PrefixCallback;
+
+    // Block scan type
+    typedef BlockScan<
+        ScanTuple,
+        BlockReduceByKeyilesPolicy::BLOCK_THREADS,
+        BlockReduceByKeyilesPolicy::SCAN_ALGORITHM>            BlockScanT;
+
+    /// Shared memory type for this threadblock
+    struct _TempStorage
+    {
+        union
+        {
+            typename BlockLoadKeys::TempStorage         load_keys;      // Smem needed for loading tiles of keys
+            typename BlockLoadValues::TempStorage       load_values;    // Smem needed for loading tiles of values
+            struct
+            {
+                typename BlockScanT::TempStorage        scan;           // Smem needed for tile scanning
+                typename PrefixCallback::TempStorage    prefix;         // Smem needed for cooperative prefix callback
+            };
+        };
+
+        typename BlockDiscontinuityKeys::TempStorage    flagging;       // Smem needed for tile scanning
+        SizeT                                           tile_idx;       // Shared tile index
+    };
+
+    /// Alias wrapper allowing storage to be unioned
+    struct TempStorage : Uninitialized<_TempStorage> {};
+
+
+
+    //---------------------------------------------------------------------
+    // Per-thread fields
+    //---------------------------------------------------------------------
+
+    _TempStorage                &temp_storage;      ///< Reference to temp_storage
+    KeyInputIteratorRA          d_keys_in;          ///< Key input data
+    KeyOutputIteratorRA         d_keys_out;         ///< Key output data
+    ValueInputIteratorRA        d_values_in;        ///< Value input data
+    ValueOutputIteratorRA       d_values_out;       ///< Value output data
+    ScanTileDescriptorT         *d_tile_status;     ///< Global list of tile status
+    ScanOp                      scan_op;            ///< Binary scan operator
+    int                         num_tiles;          ///< Total number of input tiles for the entire problem
+    SizeT                       num_items;          ///< Total number of scan items for the entire problem
+
+
+    //---------------------------------------------------------------------
+    // Interface
+    //---------------------------------------------------------------------
+
+    // Constructor
+    __device__ __forceinline__
+    BlockReduceByKeyiles(
+        TempStorage                 &temp_storage,      ///< Reference to temp_storage
+        KeyInputIteratorRA          d_keys_in,          ///< Key input data
+        KeyOutputIteratorRA         d_keys_out,         ///< Key output data
+        ValueInputIteratorRA        d_values_in,        ///< Value input data
+        ValueOutputIteratorRA       d_values_out,       ///< Value output data
+        ScanTileDescriptorT       *d_tile_status,     ///< Global list of tile status
+        ReductionOp                 reduction_op,       ///< Binary scan operator
+        int                         num_tiles,          ///< Total number of input tiles for the entire problem
+        SizeT                       num_items)          ///< Total number of scan items for the entire problem
+    :
+        temp_storage(temp_storage.Alias()),
+        d_keys_in(d_keys_in),
+        d_keys_out(d_keys_out),
+        d_values_in(d_values_in),
+        d_values_out(d_values_out),
+        d_tile_status(d_tile_status),
+        scan_op(reduction_op),
+        num_tiles(num_tiles),
+        num_items(num_items)
+    {}
+
+
+    /**
+     * Process a tile of input
+     */
+    template <bool FULL_TILE>
+    __device__ __forceinline__ void ConsumeTile(
+        int     tile_idx,                   ///< Tile index
+        SizeT   block_offset,               ///< Tile offset
+        int     valid_items = TILE_ITEMS)   ///< Number of valid items in the tile
+    {
+        Key         keys[ITEMS_PER_THREAD];
+        Value       values[ITEMS_PER_THREAD];
+        int         tail_flags[ITEMS_PER_THREAD];
+        ScanTuple   scan_tuples[ITEMS_PER_THREAD];
+
+        // Load keys
+        if (FULL_TILE)
+            BlockLoadKeys(temp_storage.load_keys).Load(d_keys_in + block_offset, keys);
+        else
+            BlockLoadKeys(temp_storage.load_keys).Load(d_keys_in + block_offset, keys, valid_items);
+
+        // Set tail flags
+        if (tile_idx == num_tiles - 1)
+        {
+            // Last tile
+            BlockDiscontinuityKeys(temp_storage.flagging).FlagTails(tail_flags, keys, Equality());
+        }
+        else
+        {
+            // Preceding tiles require the first element of the next tile
+            Key tile_suffix_item;
+            if (threadIdx.x == 0)
+                tile_suffix_item = d_keys_in[block_offset + TILE_ITEMS];
+
+            BlockDiscontinuityKeys(temp_storage.flagging).FlagTails(tail_flags, keys, Equality(), tile_suffix_item);
+        }
+
+        __syncthreads();
+
+        // Load values
+        if (FULL_TILE)
+            BlockLoadValues(temp_storage.load_values).Load(d_values_in + block_offset, values);
+        else
+            BlockLoadValues(temp_storage.load_values).Load(d_values_in + block_offset, values, valid_items);
+
+        // Assemble scan tuples
+        #pragma unroll
+        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ++ITEM)
+        {
+            scan_tuples[ITEM].value     = values[ITEM];
+            scan_tuples[ITEM].flag      = tail_flags[ITEM];
+        }
+
+        __syncthreads();
+
+        // Perform inclusive prefix scan
+        ScanTuple block_aggregate;
+        if (tile_idx == 0)
+        {
+            // Without prefix callback
+            BlockScanT(temp_storage.scan).InclusiveScan(scan_tuples, scan_tuples, scan_op, block_aggregate);
+
+            // Update tile status
+            if (threadIdx.x == 0)
+                ScanTileDescriptorT::SetPrefix(d_tile_status, block_aggregate);
+        }
+        else
+        {
+            // With prefix callback
+            PrefixCallback prefix_op(d_tile_status, temp_storage.prefix, scan_op, tile_idx);
+            BlockScanT(temp_storage.scan).InclusiveScan(scan_tuples, scan_tuples, scan_op, block_aggregate, prefix_op);
+        }
+
+        // Scatter flagged keys and values to output
+        #pragma unroll
+        for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ++ITEM)
+        {
+            int tile_item = (threadIdx.x * ITEMS_PER_THREAD) + ITEM;
+
+            // Set the head flag on the last item in a partially-full tile
+            if (!FULL_TILE && (tile_item == valid_items - 1))
+                tail_flags[ITEM] = 1;
+
+            // Decrement scatter offset
+            scan_tuples[ITEM].flag--;
+
+            // Scatter key and aggregate value if flagged and in range
+            if ((FULL_TILE || (tile_item < valid_items)) && (tail_flags[ITEM]))
+            {
+                d_keys_out[scan_tuples[ITEM].flag]      = keys[ITEM];
+                d_values_out[scan_tuples[ITEM].flag]    = scan_tuples[ITEM].value;
+            }
+        }
+    }
+
+
+
+    /**
+     * Dequeue and scan tiles of elements
+     */
+    __device__ __forceinline__ void ProcessTiles(GridQueue<int> queue)          ///< Queue descriptor for assigning tiles of work to thread blocks
+    {
+        // We give each thread block at least one tile of input
+        int tile_idx = blockIdx.x;
+
+        // Consume full tiles of input
+        SizeT block_offset = SizeT(TILE_ITEMS) * tile_idx;
+        while (block_offset + TILE_ITEMS <= num_items)
+        {
+            ConsumeTile<true>(tile_idx, block_offset);
+
+            // Get next tile
+#if CUB_PTX_ARCH < 200
+            // No concurrent kernels allowed, so just stripe tiles
+            tile_idx += gridDim.x;
+#else
+            // Concurrent kernels are allowed, so we must only use active blocks to dequeue tile indices
+            if (threadIdx.x == 0)
+                temp_storage.tile_idx = queue.Drain(1) + gridDim.x;
+
+            __syncthreads();
+
+            tile_idx = temp_storage.tile_idx;
+#endif
+            block_offset = SizeT(TILE_ITEMS) * tile_idx;
+        }
+
+        // Consume a partially-full tile
+        if (block_offset < num_items)
+        {
+            // Consume a partially-full tile
+            int valid_items = num_items - block_offset;
+            ConsumeTile<false>(tile_idx, block_offset, valid_items);
+        }
+    }
+
+};
+
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
+
diff --git a/lib/kokkos/TPL/cub/device/block/block_reduce_tiles.cuh b/lib/kokkos/TPL/cub/device/block/block_reduce_tiles.cuh
new file mode 100755
index 0000000000..a83c098aeb
--- /dev/null
+++ b/lib/kokkos/TPL/cub/device/block/block_reduce_tiles.cuh
@@ -0,0 +1,375 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ *
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ *
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * cub::BlockReduceTiles implements a stateful abstraction of CUDA thread blocks for participating in device-wide reduction.
+ */
+
+#pragma once
+
+#include <iterator>
+
+#include "../../block/block_load.cuh"
+#include "../../block/block_reduce.cuh"
+#include "../../grid/grid_mapping.cuh"
+#include "../../grid/grid_queue.cuh"
+#include "../../grid/grid_even_share.cuh"
+#include "../../util_vector.cuh"
+#include "../../util_namespace.cuh"
+
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+/******************************************************************************
+ * Tuning policy types
+ ******************************************************************************/
+
+/**
+ * Tuning policy for BlockReduceTiles
+ */
+template <
+    int                     _BLOCK_THREADS,         ///< Threads per thread block
+    int                     _ITEMS_PER_THREAD,      ///< Items per thread per tile of input
+    int                     _VECTOR_LOAD_LENGTH,    ///< Number of items per vectorized load
+    BlockReduceAlgorithm    _BLOCK_ALGORITHM,       ///< Cooperative block-wide reduction algorithm to use
+    PtxLoadModifier         _LOAD_MODIFIER,         ///< PTX load modifier
+    GridMappingStrategy     _GRID_MAPPING>          ///< How to map tiles of input onto thread blocks
+struct BlockReduceTilesPolicy
+{
+    enum
+    {
+        BLOCK_THREADS       = _BLOCK_THREADS,
+        ITEMS_PER_THREAD    = _ITEMS_PER_THREAD,
+        VECTOR_LOAD_LENGTH  = _VECTOR_LOAD_LENGTH,
+    };
+
+    static const BlockReduceAlgorithm  BLOCK_ALGORITHM      = _BLOCK_ALGORITHM;
+    static const GridMappingStrategy   GRID_MAPPING         = _GRID_MAPPING;
+    static const PtxLoadModifier       LOAD_MODIFIER        = _LOAD_MODIFIER;
+};
+
+
+
+/******************************************************************************
+ * Thread block abstractions
+ ******************************************************************************/
+
+/**
+ * \brief BlockReduceTiles implements a stateful abstraction of CUDA thread blocks for participating in device-wide reduction.
+ *
+ * Each thread reduces only the values it loads. If \p FIRST_TILE, this
+ * partial reduction is stored into \p thread_aggregate.  Otherwise it is
+ * accumulated into \p thread_aggregate.
+ */
+template <
+    typename BlockReduceTilesPolicy,
+    typename InputIteratorRA,
+    typename SizeT,
+    typename ReductionOp>
+struct BlockReduceTiles
+{
+
+    //---------------------------------------------------------------------
+    // Types and constants
+    //---------------------------------------------------------------------
+
+    typedef typename std::iterator_traits<InputIteratorRA>::value_type  T;              // Type of input iterator
+    typedef VectorHelper<T, BlockReduceTilesPolicy::VECTOR_LOAD_LENGTH> VecHelper;      // Helper type for vectorizing loads of T
+    typedef typename VecHelper::Type                                    VectorT;        // Vector of T
+
+    // Constants
+    enum
+    {
+        BLOCK_THREADS       = BlockReduceTilesPolicy::BLOCK_THREADS,
+        ITEMS_PER_THREAD    = BlockReduceTilesPolicy::ITEMS_PER_THREAD,
+        TILE_ITEMS          = BLOCK_THREADS * ITEMS_PER_THREAD,
+        VECTOR_LOAD_LENGTH  = BlockReduceTilesPolicy::VECTOR_LOAD_LENGTH,
+
+        // Can vectorize according to the policy if the input iterator is a native pointer to a built-in primitive
+        CAN_VECTORIZE       = (BlockReduceTilesPolicy::VECTOR_LOAD_LENGTH > 1) &&
+                                (IsPointer<InputIteratorRA>::VALUE) &&
+                                (VecHelper::BUILT_IN),
+
+    };
+
+    static const PtxLoadModifier      LOAD_MODIFIER   = BlockReduceTilesPolicy::LOAD_MODIFIER;
+    static const BlockReduceAlgorithm BLOCK_ALGORITHM = BlockReduceTilesPolicy::BLOCK_ALGORITHM;
+
+    // Parameterized BlockReduce primitive
+    typedef BlockReduce<T, BLOCK_THREADS, BlockReduceTilesPolicy::BLOCK_ALGORITHM> BlockReduceT;
+
+    /// Shared memory type required by this thread block
+    typedef typename BlockReduceT::TempStorage _TempStorage;
+
+    /// Alias wrapper allowing storage to be unioned
+    struct TempStorage : Uninitialized<_TempStorage> {};
+
+
+    //---------------------------------------------------------------------
+    // Per-thread fields
+    //---------------------------------------------------------------------
+
+    T                       thread_aggregate;   ///< Each thread's partial reduction
+    _TempStorage&           temp_storage;       ///< Reference to temp_storage
+    InputIteratorRA         d_in;               ///< Input data to reduce
+    ReductionOp             reduction_op;       ///< Binary reduction operator
+    int                     first_tile_size;    ///< Size of first tile consumed
+    bool                    input_aligned;      ///< Whether or not input is vector-aligned
+
+
+    //---------------------------------------------------------------------
+    // Interface
+    //---------------------------------------------------------------------
+
+    /**
+     * Constructor
+     */
+    __device__ __forceinline__ BlockReduceTiles(
+        TempStorage&            temp_storage,       ///< Reference to temp_storage
+        InputIteratorRA         d_in,               ///< Input data to reduce
+        ReductionOp             reduction_op)       ///< Binary reduction operator
+    :
+        temp_storage(temp_storage.Alias()),
+        d_in(d_in),
+        reduction_op(reduction_op),
+        first_tile_size(0),
+        input_aligned(CAN_VECTORIZE && ((size_t(d_in) & (sizeof(VectorT) - 1)) == 0))
+    {}
+
+
+    /**
+     * Process a single tile of input
+     */
+    template <bool FULL_TILE>
+    __device__ __forceinline__ void ConsumeTile(
+        SizeT   block_offset,                   ///< The offset the tile to consume
+        int     valid_items = TILE_ITEMS)       ///< The number of valid items in the tile
+    {
+        if (FULL_TILE)
+        {
+            T stripe_partial;
+
+            // Load full tile
+            if (input_aligned)
+            {
+                // Alias items as an array of VectorT and load it in striped fashion
+                enum { WORDS =  ITEMS_PER_THREAD / VECTOR_LOAD_LENGTH };
+
+                VectorT vec_items[WORDS];
+
+                // Load striped into vec items
+                VectorT* alias_ptr = reinterpret_cast<VectorT*>(d_in + block_offset + (threadIdx.x * VECTOR_LOAD_LENGTH));
+
+                #pragma unroll
+                for (int i = 0; i < WORDS; ++i)
+                    vec_items[i] = alias_ptr[BLOCK_THREADS * i];
+
+                // Reduce items within each thread stripe
+                stripe_partial = ThreadReduce<ITEMS_PER_THREAD>(
+                    reinterpret_cast<T*>(vec_items),
+                    reduction_op);
+            }
+            else
+            {
+                T items[ITEMS_PER_THREAD];
+
+                // Load items in striped fashion
+                LoadStriped<LOAD_MODIFIER, BLOCK_THREADS>(threadIdx.x, d_in + block_offset, items);
+
+                // Reduce items within each thread stripe
+                stripe_partial = ThreadReduce(items, reduction_op);
+            }
+
+            // Update running thread aggregate
+            thread_aggregate = (first_tile_size) ?
+                reduction_op(thread_aggregate, stripe_partial) :       // Update
+                stripe_partial;                                        // Assign
+        }
+        else
+        {
+
+            // Partial tile
+            int thread_offset = threadIdx.x;
+
+            if (!first_tile_size && (thread_offset < valid_items))
+            {
+                // Assign thread_aggregate
+                thread_aggregate = ThreadLoad<LOAD_MODIFIER>(d_in + block_offset + thread_offset);
+                thread_offset += BLOCK_THREADS;
+            }
+
+            while (thread_offset < valid_items)
+            {
+                // Update thread aggregate
+                T item = ThreadLoad<LOAD_MODIFIER>(d_in + block_offset + thread_offset);
+                thread_aggregate = reduction_op(thread_aggregate, item);
+                thread_offset += BLOCK_THREADS;
+            }
+        }
+
+        // Set first tile size if necessary
+        if (!first_tile_size)
+            first_tile_size = valid_items;
+    }
+
+
+    //---------------------------------------------------------------------
+    // Consume a contiguous segment of tiles
+    //---------------------------------------------------------------------
+
+    /**
+     * \brief Reduce a contiguous segment of input tiles
+     */
+    __device__ __forceinline__ void ConsumeTiles(
+        SizeT   block_offset,                       ///< [in] Threadblock begin offset (inclusive)
+        SizeT   block_oob,                          ///< [in] Threadblock end offset (exclusive)
+        T       &block_aggregate)                   ///< [out] Running total
+    {
+        // Consume subsequent full tiles of input
+        while (block_offset + TILE_ITEMS <= block_oob)
+        {
+            ConsumeTile<true>(block_offset);
+            block_offset += TILE_ITEMS;
+        }
+
+        // Consume a partially-full tile
+        if (block_offset < block_oob)
+        {
+            int valid_items = block_oob - block_offset;
+            ConsumeTile<false>(block_offset, valid_items);
+        }
+
+        // Compute block-wide reduction
+        block_aggregate = (first_tile_size < TILE_ITEMS) ?
+            BlockReduceT(temp_storage).Reduce(thread_aggregate, reduction_op, first_tile_size) :
+            BlockReduceT(temp_storage).Reduce(thread_aggregate, reduction_op);
+    }
+
+
+    /**
+     * Reduce a contiguous segment of input tiles
+     */
+    __device__ __forceinline__ void ConsumeTiles(
+        SizeT                               num_items,          ///< [in] Total number of global input items
+        GridEvenShare<SizeT>                &even_share,        ///< [in] GridEvenShare descriptor
+        GridQueue<SizeT>                    &queue,             ///< [in,out] GridQueue descriptor
+        T                                   &block_aggregate,   ///< [out] Running total
+        Int2Type<GRID_MAPPING_EVEN_SHARE>   is_even_share)      ///< [in] Marker type indicating this is an even-share mapping
+    {
+        // Initialize even-share descriptor for this thread block
+        even_share.BlockInit();
+
+        // Consume input tiles
+        ConsumeTiles(even_share.block_offset, even_share.block_oob, block_aggregate);
+    }
+
+
+    //---------------------------------------------------------------------
+    // Dynamically consume tiles
+    //---------------------------------------------------------------------
+
+    /**
+     * Dequeue and reduce tiles of items as part of a inter-block scan
+     */
+    __device__ __forceinline__ void ConsumeTiles(
+        int                 num_items,          ///< Total number of input items
+        GridQueue<SizeT>    queue,              ///< Queue descriptor for assigning tiles of work to thread blocks
+        T                   &block_aggregate)   ///< [out] Running total
+    {
+        // Shared dequeue offset
+        __shared__ SizeT dequeue_offset;
+
+        // We give each thread block at least one tile of input.
+        SizeT block_offset = blockIdx.x * TILE_ITEMS;
+        SizeT even_share_base = gridDim.x * TILE_ITEMS;
+
+        if (block_offset + TILE_ITEMS <= num_items)
+        {
+            // Consume full tile of input
+            ConsumeTile<true>(block_offset);
+
+            // Dequeue more tiles
+            while (true)
+            {
+                 // Dequeue a tile of items
+                if (threadIdx.x == 0)
+                    dequeue_offset = queue.Drain(TILE_ITEMS) + even_share_base;
+
+                __syncthreads();
+
+                // Grab tile offset and check if we're done with full tiles
+                block_offset = dequeue_offset;
+
+                __syncthreads();
+
+                if (block_offset + TILE_ITEMS > num_items)
+                    break;
+
+                // Consume a full tile
+                ConsumeTile<true>(block_offset);
+            }
+        }
+
+        if (block_offset < num_items)
+        {
+            int valid_items = num_items - block_offset;
+            ConsumeTile<false>(block_offset, valid_items);
+        }
+
+        // Compute block-wide reduction
+        block_aggregate = (first_tile_size < TILE_ITEMS) ?
+            BlockReduceT(temp_storage).Reduce(thread_aggregate, reduction_op, first_tile_size) :
+            BlockReduceT(temp_storage).Reduce(thread_aggregate, reduction_op);
+    }
+
+
+    /**
+     * Dequeue and reduce tiles of items as part of a inter-block scan
+     */
+    __device__ __forceinline__ void ConsumeTiles(
+        SizeT                               num_items,          ///< [in] Total number of global input items
+        GridEvenShare<SizeT>                &even_share,        ///< [in] GridEvenShare descriptor
+        GridQueue<SizeT>                    &queue,             ///< [in,out] GridQueue descriptor
+        T                                   &block_aggregate,   ///< [out] Running total
+        Int2Type<GRID_MAPPING_DYNAMIC>      is_dynamic)         ///< [in] Marker type indicating this is a dynamic mapping
+    {
+        ConsumeTiles(num_items, queue, block_aggregate);
+    }
+
+};
+
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
+
diff --git a/lib/kokkos/TPL/cub/device/block/block_scan_tiles.cuh b/lib/kokkos/TPL/cub/device/block/block_scan_tiles.cuh
new file mode 100755
index 0000000000..980220480e
--- /dev/null
+++ b/lib/kokkos/TPL/cub/device/block/block_scan_tiles.cuh
@@ -0,0 +1,509 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ *
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ *
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * cub::BlockScanTiles implements a stateful abstraction of CUDA thread blocks for participating in device-wide prefix scan.
+ */
+
+#pragma once
+
+#include <iterator>
+
+#include "scan_tiles_types.cuh"
+#include "../../block/block_load.cuh"
+#include "../../block/block_store.cuh"
+#include "../../block/block_scan.cuh"
+#include "../../grid/grid_queue.cuh"
+#include "../../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+/******************************************************************************
+ * Tuning policy types
+ ******************************************************************************/
+
+/**
+ * Tuning policy for BlockScanTiles
+ */
+template <
+    int                         _BLOCK_THREADS,
+    int                         _ITEMS_PER_THREAD,
+    BlockLoadAlgorithm          _LOAD_ALGORITHM,
+    bool                        _LOAD_WARP_TIME_SLICING,
+    PtxLoadModifier             _LOAD_MODIFIER,
+    BlockStoreAlgorithm         _STORE_ALGORITHM,
+    bool                        _STORE_WARP_TIME_SLICING,
+    BlockScanAlgorithm          _SCAN_ALGORITHM>
+struct BlockScanTilesPolicy
+{
+    enum
+    {
+        BLOCK_THREADS           = _BLOCK_THREADS,
+        ITEMS_PER_THREAD        = _ITEMS_PER_THREAD,
+        LOAD_WARP_TIME_SLICING  = _LOAD_WARP_TIME_SLICING,
+        STORE_WARP_TIME_SLICING = _STORE_WARP_TIME_SLICING,
+    };
+
+    static const BlockLoadAlgorithm     LOAD_ALGORITHM      = _LOAD_ALGORITHM;
+    static const PtxLoadModifier        LOAD_MODIFIER       = _LOAD_MODIFIER;
+    static const BlockStoreAlgorithm    STORE_ALGORITHM     = _STORE_ALGORITHM;
+    static const BlockScanAlgorithm     SCAN_ALGORITHM      = _SCAN_ALGORITHM;
+};
+
+
+/******************************************************************************
+ * Thread block abstractions
+ ******************************************************************************/
+
+/**
+ * \brief BlockScanTiles implements a stateful abstraction of CUDA thread blocks for participating in device-wide prefix scan.
+ *
+ * Implements a single-pass "domino" strategy with adaptive prefix lookback.
+ */
+template <
+    typename BlockScanTilesPolicy,     ///< Tuning policy
+    typename InputIteratorRA,               ///< Input iterator type
+    typename OutputIteratorRA,              ///< Output iterator type
+    typename ScanOp,                        ///< Scan functor type
+    typename Identity,                      ///< Identity element type (cub::NullType for inclusive scan)
+    typename SizeT>                         ///< Offset integer type
+struct BlockScanTiles
+{
+    //---------------------------------------------------------------------
+    // Types and constants
+    //---------------------------------------------------------------------
+
+    // Data type of input iterator
+    typedef typename std::iterator_traits<InputIteratorRA>::value_type T;
+
+    // Constants
+    enum
+    {
+        INCLUSIVE           = Equals<Identity, NullType>::VALUE,            // Inclusive scan if no identity type is provided
+        BLOCK_THREADS       = BlockScanTilesPolicy::BLOCK_THREADS,
+        ITEMS_PER_THREAD    = BlockScanTilesPolicy::ITEMS_PER_THREAD,
+        TILE_ITEMS          = BLOCK_THREADS * ITEMS_PER_THREAD,
+    };
+
+    // Block load type
+    typedef BlockLoad<
+        InputIteratorRA,
+        BlockScanTilesPolicy::BLOCK_THREADS,
+        BlockScanTilesPolicy::ITEMS_PER_THREAD,
+        BlockScanTilesPolicy::LOAD_ALGORITHM,
+        BlockScanTilesPolicy::LOAD_MODIFIER,
+        BlockScanTilesPolicy::LOAD_WARP_TIME_SLICING>   BlockLoadT;
+
+    // Block store type
+    typedef BlockStore<
+        OutputIteratorRA,
+        BlockScanTilesPolicy::BLOCK_THREADS,
+        BlockScanTilesPolicy::ITEMS_PER_THREAD,
+        BlockScanTilesPolicy::STORE_ALGORITHM,
+        STORE_DEFAULT,
+        BlockScanTilesPolicy::STORE_WARP_TIME_SLICING>  BlockStoreT;
+
+    // Tile status descriptor type
+    typedef ScanTileDescriptor<T>                 ScanTileDescriptorT;
+
+    // Block scan type
+    typedef BlockScan<
+        T,
+        BlockScanTilesPolicy::BLOCK_THREADS,
+        BlockScanTilesPolicy::SCAN_ALGORITHM> BlockScanT;
+
+    // Callback type for obtaining inter-tile prefix during block scan
+    typedef DeviceScanBlockPrefixOp<T, ScanOp> InterblockPrefixOp;
+
+    // Shared memory type for this threadblock
+    struct _TempStorage
+    {
+        union
+        {
+            typename BlockLoadT::TempStorage            load;               // Smem needed for tile loading
+            typename BlockStoreT::TempStorage           store;              // Smem needed for tile storing
+            struct
+            {
+                typename InterblockPrefixOp::TempStorage    prefix;         // Smem needed for cooperative prefix callback
+                typename BlockScanT::TempStorage            scan;           // Smem needed for tile scanning
+            };
+        };
+
+        SizeT                                           tile_idx;           // Shared tile index
+    };
+
+    // Alias wrapper allowing storage to be unioned
+    struct TempStorage : Uninitialized<_TempStorage> {};
+
+
+    //---------------------------------------------------------------------
+    // Per-thread fields
+    //---------------------------------------------------------------------
+
+    _TempStorage                &temp_storage;      ///< Reference to temp_storage
+    InputIteratorRA             d_in;               ///< Input data
+    OutputIteratorRA            d_out;              ///< Output data
+    ScanOp                      scan_op;            ///< Binary scan operator
+    Identity                    identity;           ///< Identity element
+
+
+
+    //---------------------------------------------------------------------
+    // Block scan utility methods (first tile)
+    //---------------------------------------------------------------------
+
+    /**
+     * Exclusive scan specialization
+     */
+    template <typename _ScanOp, typename _Identity>
+    __device__ __forceinline__
+    void ScanBlock(T (&items)[ITEMS_PER_THREAD], _ScanOp scan_op, _Identity identity, T& block_aggregate)
+    {
+        BlockScanT(temp_storage.scan).ExclusiveScan(items, items, identity, scan_op, block_aggregate);
+    }
+
+    /**
+     * Exclusive sum specialization
+     */
+    template <typename _Identity>
+    __device__ __forceinline__
+    void ScanBlock(T (&items)[ITEMS_PER_THREAD], Sum scan_op, _Identity identity, T& block_aggregate)
+    {
+        BlockScanT(temp_storage.scan).ExclusiveSum(items, items, block_aggregate);
+    }
+
+    /**
+     * Inclusive scan specialization
+     */
+    template <typename _ScanOp>
+    __device__ __forceinline__
+    void ScanBlock(T (&items)[ITEMS_PER_THREAD], _ScanOp scan_op, NullType identity, T& block_aggregate)
+    {
+        BlockScanT(temp_storage.scan).InclusiveScan(items, items, scan_op, block_aggregate);
+    }
+
+    /**
+     * Inclusive sum specialization
+     */
+    __device__ __forceinline__
+    void ScanBlock(T (&items)[ITEMS_PER_THREAD], Sum scan_op, NullType identity, T& block_aggregate)
+    {
+        BlockScanT(temp_storage.scan).InclusiveSum(items, items, block_aggregate);
+    }
+
+    //---------------------------------------------------------------------
+    // Block scan utility methods (subsequent tiles)
+    //---------------------------------------------------------------------
+
+    /**
+     * Exclusive scan specialization (with prefix from predecessors)
+     */
+    template <typename _ScanOp, typename _Identity, typename PrefixCallback>
+    __device__ __forceinline__
+    void ScanBlock(T (&items)[ITEMS_PER_THREAD], _ScanOp scan_op, _Identity identity, T& block_aggregate, PrefixCallback &prefix_op)
+    {
+        BlockScanT(temp_storage.scan).ExclusiveScan(items, items, identity, scan_op, block_aggregate, prefix_op);
+    }
+
+    /**
+     * Exclusive sum specialization (with prefix from predecessors)
+     */
+    template <typename _Identity, typename PrefixCallback>
+    __device__ __forceinline__
+    void ScanBlock(T (&items)[ITEMS_PER_THREAD], Sum scan_op, _Identity identity, T& block_aggregate, PrefixCallback &prefix_op)
+    {
+        BlockScanT(temp_storage.scan).ExclusiveSum(items, items, block_aggregate, prefix_op);
+    }
+
+    /**
+     * Inclusive scan specialization (with prefix from predecessors)
+     */
+    template <typename _ScanOp, typename PrefixCallback>
+    __device__ __forceinline__
+    void ScanBlock(T (&items)[ITEMS_PER_THREAD], _ScanOp scan_op, NullType identity, T& block_aggregate, PrefixCallback &prefix_op)
+    {
+        BlockScanT(temp_storage.scan).InclusiveScan(items, items, scan_op, block_aggregate, prefix_op);
+    }
+
+    /**
+     * Inclusive sum specialization (with prefix from predecessors)
+     */
+    template <typename PrefixCallback>
+    __device__ __forceinline__
+    void ScanBlock(T (&items)[ITEMS_PER_THREAD], Sum scan_op, NullType identity, T& block_aggregate, PrefixCallback &prefix_op)
+    {
+        BlockScanT(temp_storage.scan).InclusiveSum(items, items, block_aggregate, prefix_op);
+    }
+
+    //---------------------------------------------------------------------
+    // Constructor
+    //---------------------------------------------------------------------
+
+    // Constructor
+    __device__ __forceinline__
+    BlockScanTiles(
+        TempStorage                 &temp_storage,      ///< Reference to temp_storage
+        InputIteratorRA             d_in,               ///< Input data
+        OutputIteratorRA            d_out,              ///< Output data
+        ScanOp                      scan_op,            ///< Binary scan operator
+        Identity                    identity)           ///< Identity element
+    :
+        temp_storage(temp_storage.Alias()),
+        d_in(d_in),
+        d_out(d_out),
+        scan_op(scan_op),
+        identity(identity)
+    {}
+
+
+    //---------------------------------------------------------------------
+    // Domino scan
+    //---------------------------------------------------------------------
+
+    /**
+     * Process a tile of input (domino scan)
+     */
+    template <bool FULL_TILE>
+    __device__ __forceinline__ void ConsumeTile(
+        SizeT                 num_items,          ///< Total number of input items
+        int                   tile_idx,           ///< Tile index
+        SizeT                 block_offset,       ///< Tile offset
+        ScanTileDescriptorT   *d_tile_status)     ///< Global list of tile status
+    {
+        // Load items
+        T items[ITEMS_PER_THREAD];
+
+        if (FULL_TILE)
+            BlockLoadT(temp_storage.load).Load(d_in + block_offset, items);
+        else
+            BlockLoadT(temp_storage.load).Load(d_in + block_offset, items, num_items - block_offset);
+
+        __syncthreads();
+
+        T block_aggregate;
+        if (tile_idx == 0)
+        {
+            ScanBlock(items, scan_op, identity, block_aggregate);
+
+            // Update tile status if there are successor tiles
+            if (FULL_TILE && (threadIdx.x == 0))
+                ScanTileDescriptorT::SetPrefix(d_tile_status, block_aggregate);
+        }
+        else
+        {
+            InterblockPrefixOp prefix_op(d_tile_status, temp_storage.prefix, scan_op, tile_idx);
+            ScanBlock(items, scan_op, identity, block_aggregate, prefix_op);
+        }
+
+        __syncthreads();
+
+        // Store items
+        if (FULL_TILE)
+            BlockStoreT(temp_storage.store).Store(d_out + block_offset, items);
+        else
+            BlockStoreT(temp_storage.store).Store(d_out + block_offset, items, num_items - block_offset);
+    }
+
+    /**
+     * Dequeue and scan tiles of items as part of a domino scan
+     */
+    __device__ __forceinline__ void ConsumeTiles(
+        int                   num_items,          ///< Total number of input items
+        GridQueue<int>        queue,              ///< Queue descriptor for assigning tiles of work to thread blocks
+        ScanTileDescriptorT   *d_tile_status)     ///< Global list of tile status
+    {
+#if CUB_PTX_ARCH < 200
+
+        // No concurrent kernels allowed and blocks are launched in increasing order, so just assign one tile per block (up to 65K blocks)
+        int     tile_idx        = blockIdx.x;
+        SizeT   block_offset    = SizeT(TILE_ITEMS) * tile_idx;
+
+        if (block_offset + TILE_ITEMS <= num_items)
+            ConsumeTile<true>(num_items, tile_idx, block_offset, d_tile_status);
+        else if (block_offset < num_items)
+            ConsumeTile<false>(num_items, tile_idx, block_offset, d_tile_status);
+
+#else
+
+        // Get first tile
+        if (threadIdx.x == 0)
+            temp_storage.tile_idx = queue.Drain(1);
+
+        __syncthreads();
+
+        int tile_idx = temp_storage.tile_idx;
+        SizeT block_offset = SizeT(TILE_ITEMS) * tile_idx;
+
+        while (block_offset + TILE_ITEMS <= num_items)
+        {
+            // Consume full tile
+            ConsumeTile<true>(num_items, tile_idx, block_offset, d_tile_status);
+
+            // Get next tile
+            if (threadIdx.x == 0)
+                temp_storage.tile_idx = queue.Drain(1);
+
+            __syncthreads();
+
+            tile_idx = temp_storage.tile_idx;
+            block_offset = SizeT(TILE_ITEMS) * tile_idx;
+        }
+
+        // Consume a partially-full tile
+        if (block_offset < num_items)
+        {
+            ConsumeTile<false>(num_items, tile_idx, block_offset, d_tile_status);
+        }
+#endif
+
+    }
+
+
+    //---------------------------------------------------------------------
+    // Even-share scan
+    //---------------------------------------------------------------------
+
+    /**
+     * Process a tile of input
+     */
+    template <
+        bool FULL_TILE,
+        bool FIRST_TILE>
+    __device__ __forceinline__ void ConsumeTile(
+        SizeT                   block_offset,               ///< Tile offset
+        RunningBlockPrefixOp<T> &prefix_op,                 ///< Running prefix operator
+        int                     valid_items = TILE_ITEMS)   ///< Number of valid items in the tile
+    {
+        // Load items
+        T items[ITEMS_PER_THREAD];
+
+        if (FULL_TILE)
+            BlockLoadT(temp_storage.load).Load(d_in + block_offset, items);
+        else
+            BlockLoadT(temp_storage.load).Load(d_in + block_offset, items, valid_items);
+
+        __syncthreads();
+
+        // Block scan
+        T block_aggregate;
+        if (FIRST_TILE)
+        {
+            ScanBlock(items, scan_op, identity, block_aggregate);
+            prefix_op.running_total = block_aggregate;
+        }
+        else
+        {
+            ScanBlock(items, scan_op, identity, block_aggregate, prefix_op);
+        }
+
+        __syncthreads();
+
+        // Store items
+        if (FULL_TILE)
+            BlockStoreT(temp_storage.store).Store(d_out + block_offset, items);
+        else
+            BlockStoreT(temp_storage.store).Store(d_out + block_offset, items, valid_items);
+    }
+
+
+    /**
+     * Scan a consecutive share of input tiles
+     */
+    __device__ __forceinline__ void ConsumeTiles(
+        SizeT   block_offset,                       ///< [in] Threadblock begin offset (inclusive)
+        SizeT   block_oob)                          ///< [in] Threadblock end offset (exclusive)
+    {
+        RunningBlockPrefixOp<T> prefix_op;
+
+        if (block_offset + TILE_ITEMS <= block_oob)
+        {
+            // Consume first tile of input (full)
+            ConsumeTile<true, true>(block_offset, prefix_op);
+            block_offset += TILE_ITEMS;
+
+            // Consume subsequent full tiles of input
+            while (block_offset + TILE_ITEMS <= block_oob)
+            {
+                ConsumeTile<true, false>(block_offset, prefix_op);
+                block_offset += TILE_ITEMS;
+            }
+
+            // Consume a partially-full tile
+            if (block_offset < block_oob)
+            {
+                int valid_items = block_oob - block_offset;
+                ConsumeTile<false, false>(block_offset, prefix_op, valid_items);
+            }
+        }
+        else
+        {
+            // Consume the first tile of input (partially-full)
+            int valid_items = block_oob - block_offset;
+            ConsumeTile<false, true>(block_offset, prefix_op, valid_items);
+        }
+    }
+
+
+    /**
+     * Scan a consecutive share of input tiles, seeded with the specified prefix value
+     */
+    __device__ __forceinline__ void ConsumeTiles(
+        SizeT   block_offset,                       ///< [in] Threadblock begin offset (inclusive)
+        SizeT   block_oob,                          ///< [in] Threadblock end offset (exclusive)
+        T       prefix)                             ///< [in] The prefix to apply to the scan segment
+    {
+        RunningBlockPrefixOp<T> prefix_op;
+        prefix_op.running_total = prefix;
+
+        // Consume full tiles of input
+        while (block_offset + TILE_ITEMS <= block_oob)
+        {
+            ConsumeTile<true, false>(block_offset, prefix_op);
+            block_offset += TILE_ITEMS;
+        }
+
+        // Consume a partially-full tile
+        if (block_offset < block_oob)
+        {
+            int valid_items = block_oob - block_offset;
+            ConsumeTile<false, false>(block_offset, prefix_op, valid_items);
+        }
+    }
+
+};
+
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
+
diff --git a/lib/kokkos/TPL/cub/device/block/scan_tiles_types.cuh b/lib/kokkos/TPL/cub/device/block/scan_tiles_types.cuh
new file mode 100755
index 0000000000..2b933d0af2
--- /dev/null
+++ b/lib/kokkos/TPL/cub/device/block/scan_tiles_types.cuh
@@ -0,0 +1,318 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ *
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ *
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * Utility types for device-wide scan
+ */
+
+#pragma once
+
+#include <iterator>
+
+#include "../../thread/thread_load.cuh"
+#include "../../thread/thread_store.cuh"
+#include "../../warp/warp_reduce.cuh"
+#include "../../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+/**
+ * Enumerations of tile status
+ */
+enum ScanTileStatus
+{
+    SCAN_TILE_OOB,          // Out-of-bounds (e.g., padding)
+    SCAN_TILE_INVALID,      // Not yet processed
+    SCAN_TILE_PARTIAL,      // Tile aggregate is available
+    SCAN_TILE_PREFIX,       // Inclusive tile prefix is available
+};
+
+
+/**
+ * Data type of tile status descriptor.
+ *
+ * Specialized for scan status and value types that can be combined into the same
+ * machine word that can be read/written coherently in a single access.
+ */
+template <
+    typename    T,
+    bool        SINGLE_WORD = (PowerOfTwo<sizeof(T)>::VALUE && (sizeof(T) <= 8))>
+struct ScanTileDescriptor
+{
+    // Status word type
+    typedef typename If<(sizeof(T) == 8),
+        long long,
+        typename If<(sizeof(T) == 4),
+            int,
+            typename If<(sizeof(T) == 2),
+                short,
+                char>::Type>::Type>::Type StatusWord;
+
+    // Vector word type
+    typedef typename If<(sizeof(T) == 8),
+        longlong2,
+        typename If<(sizeof(T) == 4),
+            int2,
+            typename If<(sizeof(T) == 2),
+                int,
+                short>::Type>::Type>::Type VectorWord;
+
+    T           value;
+    StatusWord  status;
+
+    static __device__ __forceinline__ void SetPrefix(ScanTileDescriptor *ptr, T prefix)
+    {
+        ScanTileDescriptor tile_descriptor;
+        tile_descriptor.status = SCAN_TILE_PREFIX;
+        tile_descriptor.value = prefix;
+
+        VectorWord alias;
+        *reinterpret_cast<ScanTileDescriptor*>(&alias) = tile_descriptor;
+        ThreadStore<STORE_CG>(reinterpret_cast<VectorWord*>(ptr), alias);
+    }
+
+    static __device__ __forceinline__ void SetPartial(ScanTileDescriptor *ptr, T partial)
+    {
+        ScanTileDescriptor tile_descriptor;
+        tile_descriptor.status = SCAN_TILE_PARTIAL;
+        tile_descriptor.value = partial;
+
+        VectorWord alias;
+        *reinterpret_cast<ScanTileDescriptor*>(&alias) = tile_descriptor;
+        ThreadStore<STORE_CG>(reinterpret_cast<VectorWord*>(ptr), alias);
+    }
+
+    static __device__ __forceinline__ void WaitForValid(
+        ScanTileDescriptor    *ptr,
+        int                     &status,
+        T                       &value)
+    {
+        ScanTileDescriptor tile_descriptor;
+        while (true)
+        {
+            VectorWord alias = ThreadLoad<LOAD_CG>(reinterpret_cast<VectorWord*>(ptr));
+
+            tile_descriptor = *reinterpret_cast<ScanTileDescriptor*>(&alias);
+            if (tile_descriptor.status != SCAN_TILE_INVALID) break;
+
+            __threadfence_block();
+        }
+
+        status = tile_descriptor.status;
+        value = tile_descriptor.value;
+    }
+
+};
+
+
+/**
+ * Data type of tile status descriptor.
+ *
+ * Specialized for scan status and value types that cannot fused into
+ * the same machine word.
+ */
+template <typename T>
+struct ScanTileDescriptor<T, false>
+{
+    T       prefix_value;
+    T       partial_value;
+
+    /// Workaround for the fact that win32 doesn't guarantee 16B alignment 16B values of T
+    union
+    {
+        int                     status;
+        Uninitialized<T>        padding;
+    };
+
+    static __device__ __forceinline__ void SetPrefix(ScanTileDescriptor *ptr, T prefix)
+    {
+        ThreadStore<STORE_CG>(&ptr->prefix_value, prefix);
+        __threadfence_block();
+//        __threadfence();        // __threadfence_block seems sufficient on current architectures to prevent reordeing
+        ThreadStore<STORE_CG>(&ptr->status, (int) SCAN_TILE_PREFIX);
+
+    }
+
+    static __device__ __forceinline__ void SetPartial(ScanTileDescriptor *ptr, T partial)
+    {
+        ThreadStore<STORE_CG>(&ptr->partial_value, partial);
+        __threadfence_block();
+//        __threadfence();        // __threadfence_block seems sufficient on current architectures to prevent reordeing
+        ThreadStore<STORE_CG>(&ptr->status, (int) SCAN_TILE_PARTIAL);
+    }
+
+    static __device__ __forceinline__ void WaitForValid(
+        ScanTileDescriptor    *ptr,
+        int                         &status,
+        T                           &value)
+    {
+        while (true)
+        {
+            status = ThreadLoad<LOAD_CG>(&ptr->status);
+            if (status != SCAN_TILE_INVALID) break;
+
+            __threadfence_block();
+        }
+
+        value = (status == SCAN_TILE_PARTIAL) ?
+            ThreadLoad<LOAD_CG>(&ptr->partial_value) :
+            ThreadLoad<LOAD_CG>(&ptr->prefix_value);
+    }
+};
+
+
+/**
+ * Stateful prefix functor that provides the the running prefix for
+ * the current tile by using the callback warp to wait on on
+ * aggregates/prefixes from predecessor tiles to become available
+ */
+template <
+    typename T,
+    typename ScanOp>
+struct DeviceScanBlockPrefixOp
+{
+    // Parameterized warp reduce
+    typedef WarpReduce<T>                       WarpReduceT;
+
+    // Storage type
+    typedef typename WarpReduceT::TempStorage   _TempStorage;
+
+    // Alias wrapper allowing storage to be unioned
+    typedef Uninitialized<_TempStorage>         TempStorage;
+
+    // Tile status descriptor type
+    typedef ScanTileDescriptor<T>               ScanTileDescriptorT;
+
+    // Fields
+    ScanTileDescriptorT         *d_tile_status;     ///< Pointer to array of tile status
+    _TempStorage                &temp_storage;      ///< Reference to a warp-reduction instance
+    ScanOp                      scan_op;            ///< Binary scan operator
+    int                         tile_idx;           ///< The current tile index
+    T                           inclusive_prefix;   ///< Inclusive prefix for the tile
+
+    // Constructor
+    __device__ __forceinline__
+    DeviceScanBlockPrefixOp(
+        ScanTileDescriptorT     *d_tile_status,
+        TempStorage             &temp_storage,
+        ScanOp                  scan_op,
+        int                     tile_idx) :
+            d_tile_status(d_tile_status),
+            temp_storage(temp_storage.Alias()),
+            scan_op(scan_op),
+            tile_idx(tile_idx) {}
+
+
+    // Block until all predecessors within the specified window have non-invalid status
+    __device__ __forceinline__
+    void ProcessWindow(
+        int                         predecessor_idx,
+        int                         &predecessor_status,
+        T                           &window_aggregate)
+    {
+        T value;
+        ScanTileDescriptorT::WaitForValid(d_tile_status + predecessor_idx, predecessor_status, value);
+
+        // Perform a segmented reduction to get the prefix for the current window
+        int flag = (predecessor_status != SCAN_TILE_PARTIAL);
+        window_aggregate = WarpReduceT(temp_storage).TailSegmentedReduce(value, flag, scan_op);
+    }
+
+
+    // Prefix functor (called by the first warp)
+    __device__ __forceinline__
+    T operator()(T block_aggregate)
+    {
+        // Update our status with our tile-aggregate
+        if (threadIdx.x == 0)
+        {
+            ScanTileDescriptorT::SetPartial(d_tile_status + tile_idx, block_aggregate);
+        }
+
+        // Wait for the window of predecessor tiles to become valid
+        int predecessor_idx = tile_idx - threadIdx.x - 1;
+        int predecessor_status;
+        T window_aggregate;
+        ProcessWindow(predecessor_idx, predecessor_status, window_aggregate);
+
+        // The exclusive tile prefix starts out as the current window aggregate
+        T exclusive_prefix = window_aggregate;
+
+        // Keep sliding the window back until we come across a tile whose inclusive prefix is known
+        while (WarpAll(predecessor_status != SCAN_TILE_PREFIX))
+        {
+            predecessor_idx -= PtxArchProps::WARP_THREADS;
+
+            // Update exclusive tile prefix with the window prefix
+            ProcessWindow(predecessor_idx, predecessor_status, window_aggregate);
+            exclusive_prefix = scan_op(window_aggregate, exclusive_prefix);
+        }
+
+        // Compute the inclusive tile prefix and update the status for this tile
+        if (threadIdx.x == 0)
+        {
+            inclusive_prefix = scan_op(exclusive_prefix, block_aggregate);
+            ScanTileDescriptorT::SetPrefix(
+                d_tile_status + tile_idx,
+                inclusive_prefix);
+        }
+
+        // Return exclusive_prefix
+        return exclusive_prefix;
+    }
+};
+
+
+// Running scan prefix callback type for single-block scans.
+// Maintains a running prefix that can be applied to consecutive
+// scan operations.
+template <typename T>
+struct RunningBlockPrefixOp
+{
+    // Running prefix
+    T running_total;
+
+    // Callback operator.
+    __device__ T operator()(T block_aggregate)
+    {
+        T old_prefix = running_total;
+        running_total += block_aggregate;
+        return old_prefix;
+    }
+};
+
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
+
diff --git a/lib/kokkos/TPL/cub/device/block/specializations/block_histo_tiles_gatomic.cuh b/lib/kokkos/TPL/cub/device/block/specializations/block_histo_tiles_gatomic.cuh
new file mode 100755
index 0000000000..5896dbcf63
--- /dev/null
+++ b/lib/kokkos/TPL/cub/device/block/specializations/block_histo_tiles_gatomic.cuh
@@ -0,0 +1,184 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ *
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ *
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * cub::BlockHistogramTilesGlobalAtomic implements a stateful abstraction of CUDA thread blocks for histogramming multiple tiles as part of device-wide histogram.
+ */
+
+#pragma once
+
+#include <iterator>
+
+#include "../../../util_type.cuh"
+#include "../../../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+
+/**
+ * BlockHistogramTilesGlobalAtomic implements a stateful abstraction of CUDA thread blocks for histogramming multiple tiles as part of device-wide histogram using global atomics
+ */
+template <
+    typename    BlockHistogramTilesPolicy,      ///< Tuning policy
+    int         BINS,                           ///< Number of histogram bins per channel
+    int         CHANNELS,                       ///< Number of channels interleaved in the input data (may be greater than the number of active channels being histogrammed)
+    int         ACTIVE_CHANNELS,                ///< Number of channels actively being histogrammed
+    typename    InputIteratorRA,                ///< The input iterator type (may be a simple pointer type).  Must have a value type that can be cast as an integer in the range [0..BINS-1]
+    typename    HistoCounter,                   ///< Integral type for counting sample occurrences per histogram bin
+    typename    SizeT>                          ///< Integer type for offsets
+struct BlockHistogramTilesGlobalAtomic
+{
+    //---------------------------------------------------------------------
+    // Types and constants
+    //---------------------------------------------------------------------
+
+    // Sample type
+    typedef typename std::iterator_traits<InputIteratorRA>::value_type SampleT;
+
+    // Constants
+    enum
+    {
+        BLOCK_THREADS       = BlockHistogramTilesPolicy::BLOCK_THREADS,
+        ITEMS_PER_THREAD    = BlockHistogramTilesPolicy::ITEMS_PER_THREAD,
+        TILE_CHANNEL_ITEMS  = BLOCK_THREADS * ITEMS_PER_THREAD,
+        TILE_ITEMS          = TILE_CHANNEL_ITEMS * CHANNELS,
+    };
+
+    // Shared memory type required by this thread block
+    typedef NullType TempStorage;
+
+
+    //---------------------------------------------------------------------
+    // Per-thread fields
+    //---------------------------------------------------------------------
+
+    /// Reference to output histograms
+    HistoCounter* (&d_out_histograms)[ACTIVE_CHANNELS];
+
+    /// Input data to reduce
+    InputIteratorRA d_in;
+
+
+    //---------------------------------------------------------------------
+    // Interface
+    //---------------------------------------------------------------------
+
+    /**
+     * Constructor
+     */
+    __device__ __forceinline__ BlockHistogramTilesGlobalAtomic(
+        TempStorage         &temp_storage,                                  ///< Reference to temp_storage
+        InputIteratorRA     d_in,                                           ///< Input data to reduce
+        HistoCounter*       (&d_out_histograms)[ACTIVE_CHANNELS])           ///< Reference to output histograms
+    :
+        d_in(d_in),
+        d_out_histograms(d_out_histograms)
+    {}
+
+
+    /**
+     * Process a single tile of input
+     */
+    template <bool FULL_TILE>
+    __device__ __forceinline__ void ConsumeTile(
+        SizeT   block_offset,               ///< The offset the tile to consume
+        int     valid_items = TILE_ITEMS)   ///< The number of valid items in the tile
+    {
+        if (FULL_TILE)
+        {
+            // Full tile of samples to read and composite
+            SampleT items[ITEMS_PER_THREAD][CHANNELS];
+
+            #pragma unroll
+            for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+            {
+                #pragma unroll
+                for (int CHANNEL = 0; CHANNEL < CHANNELS; ++CHANNEL)
+                {
+                    if (CHANNEL < ACTIVE_CHANNELS)
+                    {
+                        items[ITEM][CHANNEL] = d_in[block_offset + (ITEM * BLOCK_THREADS * CHANNELS) + (threadIdx.x * CHANNELS) + CHANNEL];
+                    }
+                }
+            }
+
+            __threadfence_block();
+
+            #pragma unroll
+            for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+            {
+                #pragma unroll
+                for (int CHANNEL = 0; CHANNEL < CHANNELS; ++CHANNEL)
+                {
+                    if (CHANNEL < ACTIVE_CHANNELS)
+                    {
+                        atomicAdd(d_out_histograms[CHANNEL] + items[ITEM][CHANNEL], 1);
+                    }
+                }
+            }
+        }
+        else
+        {
+            // Only a partially-full tile of samples to read and composite
+            int bounds = valid_items - (threadIdx.x * CHANNELS);
+
+            #pragma unroll
+            for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ++ITEM)
+            {
+                #pragma unroll
+                for (int CHANNEL = 0; CHANNEL < CHANNELS; ++CHANNEL)
+                {
+                    if (((ACTIVE_CHANNELS == CHANNELS) || (CHANNEL < ACTIVE_CHANNELS)) && ((ITEM * BLOCK_THREADS * CHANNELS) + CHANNEL < bounds))
+                    {
+                        SampleT item  = d_in[block_offset + (ITEM * BLOCK_THREADS * CHANNELS) + (threadIdx.x * CHANNELS) + CHANNEL];
+                        atomicAdd(d_out_histograms[CHANNEL] + item, 1);
+                    }
+                }
+            }
+
+        }
+    }
+
+
+    /**
+     * Aggregate results into output
+     */
+    __device__ __forceinline__ void AggregateOutput()
+    {}
+};
+
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
+
diff --git a/lib/kokkos/TPL/cub/device/block/specializations/block_histo_tiles_satomic.cuh b/lib/kokkos/TPL/cub/device/block/specializations/block_histo_tiles_satomic.cuh
new file mode 100755
index 0000000000..c55d78953c
--- /dev/null
+++ b/lib/kokkos/TPL/cub/device/block/specializations/block_histo_tiles_satomic.cuh
@@ -0,0 +1,237 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ *
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ *
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * cub::BlockHistogramTilesSharedAtomic implements a stateful abstraction of CUDA thread blocks for histogramming multiple tiles as part of device-wide histogram using shared atomics
+ */
+
+#pragma once
+
+#include <iterator>
+
+#include "../../../util_type.cuh"
+#include "../../../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+/**
+ * BlockHistogramTilesSharedAtomic implements a stateful abstraction of CUDA thread blocks for histogramming multiple tiles as part of device-wide histogram using shared atomics
+ */
+template <
+    typename    BlockHistogramTilesPolicy,          ///< Tuning policy
+    int         BINS,                           ///< Number of histogram bins
+    int         CHANNELS,                       ///< Number of channels interleaved in the input data (may be greater than the number of active channels being histogrammed)
+    int         ACTIVE_CHANNELS,                ///< Number of channels actively being histogrammed
+    typename    InputIteratorRA,                ///< The input iterator type (may be a simple pointer type).  Must have a value type that can be cast as an integer in the range [0..BINS-1]
+    typename    HistoCounter,                   ///< Integral type for counting sample occurrences per histogram bin
+    typename    SizeT>                          ///< Integer type for offsets
+struct BlockHistogramTilesSharedAtomic
+{
+    //---------------------------------------------------------------------
+    // Types and constants
+    //---------------------------------------------------------------------
+
+    // Sample type
+    typedef typename std::iterator_traits<InputIteratorRA>::value_type SampleT;
+
+    // Constants
+    enum
+    {
+        BLOCK_THREADS       = BlockHistogramTilesPolicy::BLOCK_THREADS,
+        ITEMS_PER_THREAD    = BlockHistogramTilesPolicy::ITEMS_PER_THREAD,
+        TILE_CHANNEL_ITEMS  = BLOCK_THREADS * ITEMS_PER_THREAD,
+        TILE_ITEMS          = TILE_CHANNEL_ITEMS * CHANNELS,
+    };
+
+    /// Shared memory type required by this thread block
+    struct _TempStorage
+    {
+        HistoCounter histograms[ACTIVE_CHANNELS][BINS + 1];  // One word of padding between channel histograms to prevent warps working on different histograms from hammering on the same bank
+    };
+
+
+    /// Alias wrapper allowing storage to be unioned
+    struct TempStorage : Uninitialized<_TempStorage> {};
+
+
+    //---------------------------------------------------------------------
+    // Per-thread fields
+    //---------------------------------------------------------------------
+
+    /// Reference to temp_storage
+    _TempStorage &temp_storage;
+
+    /// Reference to output histograms
+    HistoCounter* (&d_out_histograms)[ACTIVE_CHANNELS];
+
+    /// Input data to reduce
+    InputIteratorRA d_in;
+
+
+    //---------------------------------------------------------------------
+    // Interface
+    //---------------------------------------------------------------------
+
+    /**
+     * Constructor
+     */
+    __device__ __forceinline__ BlockHistogramTilesSharedAtomic(
+        TempStorage         &temp_storage,                                  ///< Reference to temp_storage
+        InputIteratorRA     d_in,                                           ///< Input data to reduce
+        HistoCounter*       (&d_out_histograms)[ACTIVE_CHANNELS])           ///< Reference to output histograms
+    :
+        temp_storage(temp_storage.Alias()),
+        d_in(d_in),
+        d_out_histograms(d_out_histograms)
+    {
+        // Initialize histogram bin counts to zeros
+        #pragma unroll
+        for (int CHANNEL = 0; CHANNEL < ACTIVE_CHANNELS; ++CHANNEL)
+        {
+            int histo_offset = 0;
+
+            #pragma unroll
+            for(; histo_offset + BLOCK_THREADS <= BINS; histo_offset += BLOCK_THREADS)
+            {
+                this->temp_storage.histograms[CHANNEL][histo_offset + threadIdx.x] = 0;
+            }
+            // Finish up with guarded initialization if necessary
+            if ((BINS % BLOCK_THREADS != 0) && (histo_offset + threadIdx.x < BINS))
+            {
+                this->temp_storage.histograms[CHANNEL][histo_offset + threadIdx.x] = 0;
+            }
+        }
+    }
+
+
+    /**
+     * Process a single tile of input
+     */
+    template <bool FULL_TILE>
+    __device__ __forceinline__ void ConsumeTile(
+        SizeT   block_offset,               ///< The offset the tile to consume
+        int     valid_items = TILE_ITEMS)   ///< The number of valid items in the tile
+    {
+        if (FULL_TILE)
+        {
+            // Full tile of samples to read and composite
+            SampleT items[ITEMS_PER_THREAD][CHANNELS];
+
+            #pragma unroll
+            for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+            {
+                #pragma unroll
+                for (int CHANNEL = 0; CHANNEL < CHANNELS; ++CHANNEL)
+                {
+                    if (CHANNEL < ACTIVE_CHANNELS)
+                    {
+                        items[ITEM][CHANNEL] = d_in[block_offset + (ITEM * BLOCK_THREADS * CHANNELS) + (threadIdx.x * CHANNELS) + CHANNEL];
+                    }
+                }
+            }
+
+            __threadfence_block();
+
+            #pragma unroll
+            for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+            {
+                #pragma unroll
+                for (int CHANNEL = 0; CHANNEL < CHANNELS; ++CHANNEL)
+                {
+                    if (CHANNEL < ACTIVE_CHANNELS)
+                    {
+                        atomicAdd(temp_storage.histograms[CHANNEL] + items[ITEM][CHANNEL], 1);
+                    }
+                }
+            }
+
+            __threadfence_block();
+        }
+        else
+        {
+            // Only a partially-full tile of samples to read and composite
+            int bounds = valid_items - (threadIdx.x * CHANNELS);
+
+            #pragma unroll
+            for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ++ITEM)
+            {
+                #pragma unroll
+                for (int CHANNEL = 0; CHANNEL < CHANNELS; ++CHANNEL)
+                {
+                    if (((ACTIVE_CHANNELS == CHANNELS) || (CHANNEL < ACTIVE_CHANNELS)) && ((ITEM * BLOCK_THREADS * CHANNELS) + CHANNEL < bounds))
+                    {
+                        SampleT item  = d_in[block_offset + (ITEM * BLOCK_THREADS * CHANNELS) + (threadIdx.x * CHANNELS) + CHANNEL];
+                        atomicAdd(temp_storage.histograms[CHANNEL] + item, 1);
+                    }
+                }
+            }
+
+        }
+    }
+
+
+    /**
+     * Aggregate results into output
+     */
+    __device__ __forceinline__ void AggregateOutput()
+    {
+        // Barrier to ensure shared memory histograms are coherent
+        __syncthreads();
+
+        // Copy shared memory histograms to output
+        #pragma unroll
+        for (int CHANNEL = 0; CHANNEL < ACTIVE_CHANNELS; ++CHANNEL)
+        {
+            int channel_offset  = (blockIdx.x * BINS);
+            int histo_offset    = 0;
+
+            #pragma unroll
+            for(; histo_offset + BLOCK_THREADS <= BINS; histo_offset += BLOCK_THREADS)
+            {
+                d_out_histograms[CHANNEL][channel_offset + histo_offset + threadIdx.x] = temp_storage.histograms[CHANNEL][histo_offset + threadIdx.x];
+            }
+            // Finish up with guarded initialization if necessary
+            if ((BINS % BLOCK_THREADS != 0) && (histo_offset + threadIdx.x < BINS))
+            {
+                d_out_histograms[CHANNEL][channel_offset + histo_offset + threadIdx.x] = temp_storage.histograms[CHANNEL][histo_offset + threadIdx.x];
+            }
+        }
+    }
+};
+
+
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
+
diff --git a/lib/kokkos/TPL/cub/device/block/specializations/block_histo_tiles_sort.cuh b/lib/kokkos/TPL/cub/device/block/specializations/block_histo_tiles_sort.cuh
new file mode 100755
index 0000000000..0f821309cb
--- /dev/null
+++ b/lib/kokkos/TPL/cub/device/block/specializations/block_histo_tiles_sort.cuh
@@ -0,0 +1,364 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ *
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ *
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * cub::BlockHistogramTilesSort implements a stateful abstraction of CUDA thread blocks for histogramming multiple tiles as part of device-wide histogram using local sorting
+ */
+
+#pragma once
+
+#include <iterator>
+
+#include "../../../block/block_radix_sort.cuh"
+#include "../../../block/block_discontinuity.cuh"
+#include "../../../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+/**
+ * BlockHistogramTilesSort implements a stateful abstraction of CUDA thread blocks for histogramming multiple tiles as part of device-wide histogram using local sorting
+ */
+template <
+    typename    BlockHistogramTilesPolicy,          ///< Tuning policy
+    int         BINS,                           ///< Number of histogram bins per channel
+    int         CHANNELS,                       ///< Number of channels interleaved in the input data (may be greater than the number of active channels being histogrammed)
+    int         ACTIVE_CHANNELS,                ///< Number of channels actively being histogrammed
+    typename    InputIteratorRA,                ///< The input iterator type (may be a simple pointer type).  Must have a value type that can be cast as an integer in the range [0..BINS-1]
+    typename    HistoCounter,                   ///< Integral type for counting sample occurrences per histogram bin
+    typename    SizeT>                          ///< Integer type for offsets
+struct BlockHistogramTilesSort
+{
+    //---------------------------------------------------------------------
+    // Types and constants
+    //---------------------------------------------------------------------
+
+    // Sample type
+    typedef typename std::iterator_traits<InputIteratorRA>::value_type SampleT;
+
+    // Constants
+    enum
+    {
+        BLOCK_THREADS               = BlockHistogramTilesPolicy::BLOCK_THREADS,
+        ITEMS_PER_THREAD            = BlockHistogramTilesPolicy::ITEMS_PER_THREAD,
+        TILE_CHANNEL_ITEMS          = BLOCK_THREADS * ITEMS_PER_THREAD,
+        TILE_ITEMS                  = TILE_CHANNEL_ITEMS * CHANNELS,
+
+        STRIPED_COUNTERS_PER_THREAD = (BINS + BLOCK_THREADS - 1) / BLOCK_THREADS,
+    };
+
+    // Parameterize BlockRadixSort type for our thread block
+    typedef BlockRadixSort<SampleT, BLOCK_THREADS, ITEMS_PER_THREAD> BlockRadixSortT;
+
+    // Parameterize BlockDiscontinuity type for our thread block
+    typedef BlockDiscontinuity<SampleT, BLOCK_THREADS> BlockDiscontinuityT;
+
+    /// Shared memory type required by this thread block
+    union _TempStorage
+    {
+        // Storage for sorting bin values
+        typename BlockRadixSortT::TempStorage sort;
+
+        struct
+        {
+            // Storage for detecting discontinuities in the tile of sorted bin values
+            typename BlockDiscontinuityT::TempStorage flag;
+
+            // Storage for noting begin/end offsets of bin runs in the tile of sorted bin values
+            int run_begin[BLOCK_THREADS * STRIPED_COUNTERS_PER_THREAD];
+            int run_end[BLOCK_THREADS * STRIPED_COUNTERS_PER_THREAD];
+        };
+    };
+
+
+    /// Alias wrapper allowing storage to be unioned
+    struct TempStorage : Uninitialized<_TempStorage> {};
+
+
+    // Discontinuity functor
+    struct DiscontinuityOp
+    {
+        // Reference to temp_storage
+        _TempStorage &temp_storage;
+
+        // Constructor
+        __device__ __forceinline__ DiscontinuityOp(_TempStorage &temp_storage) :
+            temp_storage(temp_storage)
+        {}
+
+        // Discontinuity predicate
+        __device__ __forceinline__ bool operator()(const SampleT &a, const SampleT &b, int b_index)
+        {
+            if (a != b)
+            {
+                // Note the begin/end offsets in shared storage
+                temp_storage.run_begin[b] = b_index;
+                temp_storage.run_end[a] = b_index;
+
+                return true;
+            }
+            else
+            {
+                return false;
+            }
+        }
+    };
+
+
+    //---------------------------------------------------------------------
+    // Per-thread fields
+    //---------------------------------------------------------------------
+
+    /// Reference to temp_storage
+    _TempStorage &temp_storage;
+
+    /// Histogram counters striped across threads
+    HistoCounter thread_counters[ACTIVE_CHANNELS][STRIPED_COUNTERS_PER_THREAD];
+
+    /// Reference to output histograms
+    HistoCounter* (&d_out_histograms)[ACTIVE_CHANNELS];
+
+    /// Input data to reduce
+    InputIteratorRA d_in;
+
+
+    //---------------------------------------------------------------------
+    // Interface
+    //---------------------------------------------------------------------
+
+    /**
+     * Constructor
+     */
+    __device__ __forceinline__ BlockHistogramTilesSort(
+        TempStorage         &temp_storage,                                  ///< Reference to temp_storage
+        InputIteratorRA     d_in,                                           ///< Input data to reduce
+        HistoCounter*       (&d_out_histograms)[ACTIVE_CHANNELS])           ///< Reference to output histograms
+    :
+        temp_storage(temp_storage.Alias()),
+        d_in(d_in),
+        d_out_histograms(d_out_histograms)
+    {
+        // Initialize histogram counters striped across threads
+        #pragma unroll
+        for (int CHANNEL = 0; CHANNEL < ACTIVE_CHANNELS; ++CHANNEL)
+        {
+            #pragma unroll
+            for (int COUNTER = 0; COUNTER < STRIPED_COUNTERS_PER_THREAD; ++COUNTER)
+            {
+                thread_counters[CHANNEL][COUNTER] = 0;
+            }
+        }
+    }
+
+
+    /**
+     * Composite a tile of input items
+     */
+    __device__ __forceinline__ void Composite(
+        SampleT   (&items)[ITEMS_PER_THREAD],                     ///< Tile of samples
+        HistoCounter    thread_counters[STRIPED_COUNTERS_PER_THREAD])   ///< Histogram counters striped across threads
+    {
+        // Sort bytes in blocked arrangement
+        BlockRadixSortT(temp_storage.sort).Sort(items);
+
+        __syncthreads();
+
+        // Initialize the shared memory's run_begin and run_end for each bin
+        #pragma unroll
+        for (int COUNTER = 0; COUNTER < STRIPED_COUNTERS_PER_THREAD; ++COUNTER)
+        {
+            temp_storage.run_begin[(COUNTER * BLOCK_THREADS) + threadIdx.x] = TILE_CHANNEL_ITEMS;
+            temp_storage.run_end[(COUNTER * BLOCK_THREADS) + threadIdx.x] = TILE_CHANNEL_ITEMS;
+        }
+
+        __syncthreads();
+
+        // Note the begin/end run offsets of bin runs in the sorted tile
+        int flags[ITEMS_PER_THREAD];                // unused
+        DiscontinuityOp flag_op(temp_storage);
+        BlockDiscontinuityT(temp_storage.flag).FlagHeads(flags, items, flag_op);
+
+        // Update begin for first item
+        if (threadIdx.x == 0) temp_storage.run_begin[items[0]] = 0;
+
+        __syncthreads();
+
+        // Composite into histogram
+        // Initialize the shared memory's run_begin and run_end for each bin
+        #pragma unroll
+        for (int COUNTER = 0; COUNTER < STRIPED_COUNTERS_PER_THREAD; ++COUNTER)
+        {
+            int          bin            = (COUNTER * BLOCK_THREADS) + threadIdx.x;
+            HistoCounter run_length     = temp_storage.run_end[bin] - temp_storage.run_begin[bin];
+
+            thread_counters[COUNTER] += run_length;
+        }
+    }
+
+
+    /**
+     * Process one channel within a tile.
+     */
+    template <bool FULL_TILE>
+    __device__ __forceinline__ void ConsumeTileChannel(
+        int     channel,
+        SizeT   block_offset,
+        int     valid_items)
+    {
+        // Load items in striped fashion
+        if (FULL_TILE)
+        {
+            // Full tile of samples to read and composite
+            SampleT items[ITEMS_PER_THREAD];
+
+            // Unguarded loads
+            #pragma unroll
+            for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+            {
+                items[ITEM] = d_in[channel + block_offset + (ITEM * BLOCK_THREADS * CHANNELS) + (threadIdx.x * CHANNELS)];
+            }
+
+            // Composite our histogram data
+            Composite(items, thread_counters[channel]);
+        }
+        else
+        {
+            // Only a partially-full tile of samples to read and composite
+            SampleT items[ITEMS_PER_THREAD];
+
+            // Assign our tid as the bin for out-of-bounds items (to give an even distribution), and keep track of how oob items to subtract out later
+            int bounds = (valid_items - (threadIdx.x * CHANNELS));
+
+            #pragma unroll
+            for (int ITEM = 0; ITEM < ITEMS_PER_THREAD; ITEM++)
+            {
+                items[ITEM] = ((ITEM * BLOCK_THREADS * CHANNELS) < bounds) ?
+                    d_in[channel + block_offset + (ITEM * BLOCK_THREADS * CHANNELS) + (threadIdx.x * CHANNELS)] :
+                    0;
+            }
+
+            // Composite our histogram data
+            Composite(items, thread_counters[channel]);
+
+            __syncthreads();
+
+            // Correct the overcounting in the zero-bin from invalid (out-of-bounds) items
+            if (threadIdx.x == 0)
+            {
+                int extra = (TILE_ITEMS - valid_items) / CHANNELS;
+                thread_counters[channel][0] -= extra;
+            }
+        }
+    }
+
+
+    /**
+     * Template iteration over channels (to silence not-unrolled warnings for SM10-13).  Inductive step.
+     */
+    template <bool FULL_TILE, int CHANNEL, int END>
+    struct IterateChannels
+    {
+        /**
+         * Process one channel within a tile.
+         */
+        static __device__ __forceinline__ void ConsumeTileChannel(
+            BlockHistogramTilesSort *cta,
+            SizeT               block_offset,
+            int                 valid_items)
+        {
+            __syncthreads();
+
+            cta->ConsumeTileChannel<FULL_TILE>(CHANNEL, block_offset, valid_items);
+
+            IterateChannels<FULL_TILE, CHANNEL + 1, END>::ConsumeTileChannel(cta, block_offset, valid_items);
+        }
+    };
+
+
+    /**
+     * Template iteration over channels (to silence not-unrolled warnings for SM10-13).  Base step.
+     */
+    template <bool FULL_TILE, int END>
+    struct IterateChannels<FULL_TILE, END, END>
+    {
+        static __device__ __forceinline__ void ConsumeTileChannel(BlockHistogramTilesSort *cta, SizeT block_offset, int valid_items) {}
+    };
+
+
+    /**
+     * Process a single tile of input
+     */
+    template <bool FULL_TILE>
+    __device__ __forceinline__ void ConsumeTile(
+        SizeT   block_offset,               ///< The offset the tile to consume
+        int     valid_items = TILE_ITEMS)   ///< The number of valid items in the tile
+    {
+        // First channel
+        ConsumeTileChannel<FULL_TILE>(0, block_offset, valid_items);
+
+        // Iterate through remaining channels
+        IterateChannels<FULL_TILE, 1, ACTIVE_CHANNELS>::ConsumeTileChannel(this, block_offset, valid_items);
+    }
+
+
+    /**
+     * Aggregate results into output
+     */
+    __device__ __forceinline__ void AggregateOutput()
+    {
+        // Copy counters striped across threads into the histogram output
+        #pragma unroll
+        for (int CHANNEL = 0; CHANNEL < ACTIVE_CHANNELS; ++CHANNEL)
+        {
+            int channel_offset  = (blockIdx.x * BINS);
+
+            #pragma unroll
+            for (int COUNTER = 0; COUNTER < STRIPED_COUNTERS_PER_THREAD; ++COUNTER)
+            {
+                int bin = (COUNTER * BLOCK_THREADS) + threadIdx.x;
+
+                if ((STRIPED_COUNTERS_PER_THREAD * BLOCK_THREADS == BINS) || (bin < BINS))
+                {
+                    d_out_histograms[CHANNEL][channel_offset + bin] = thread_counters[CHANNEL][COUNTER];
+                }
+            }
+        }
+    }
+};
+
+
+
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
+
diff --git a/lib/kokkos/TPL/cub/device/device_histogram.cuh b/lib/kokkos/TPL/cub/device/device_histogram.cuh
new file mode 100755
index 0000000000..6f5a74d1f8
--- /dev/null
+++ b/lib/kokkos/TPL/cub/device/device_histogram.cuh
@@ -0,0 +1,1062 @@
+
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ *
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ *
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * cub::DeviceHistogram provides device-wide parallel operations for constructing histogram(s) from samples data residing within global memory.
+ */
+
+#pragma once
+
+#include <stdio.h>
+#include <iterator>
+
+#include "block/block_histo_tiles.cuh"
+#include "../grid/grid_even_share.cuh"
+#include "../grid/grid_queue.cuh"
+#include "../util_debug.cuh"
+#include "../util_device.cuh"
+#include "../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+/******************************************************************************
+ * Kernel entry points
+ *****************************************************************************/
+
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+
+/**
+ * Initialization pass kernel entry point (multi-block).  Prepares queue descriptors zeroes global counters.
+ */
+template <
+    int                                             BINS,                   ///< Number of histogram bins per channel
+    int                                             ACTIVE_CHANNELS,        ///< Number of channels actively being histogrammed
+    typename                                        SizeT,                  ///< Integer type used for global array indexing
+    typename                                        HistoCounter>           ///< Integral type for counting sample occurrences per histogram bin
+__launch_bounds__ (BINS, 1)
+__global__ void InitHistoKernel(
+    GridQueue<SizeT>                                grid_queue,             ///< [in] Descriptor for performing dynamic mapping of tile data to thread blocks
+    ArrayWrapper<HistoCounter*, ACTIVE_CHANNELS>    d_out_histograms,       ///< [out] Histogram counter data having logical dimensions <tt>HistoCounter[ACTIVE_CHANNELS][BINS]</tt>
+    SizeT                                           num_samples)            ///< [in] Total number of samples \p d_samples for all channels
+{
+    d_out_histograms.array[blockIdx.x][threadIdx.x] = 0;
+    if (threadIdx.x == 0) grid_queue.ResetDrain(num_samples);
+}
+
+
+/**
+ * Histogram pass kernel entry point (multi-block).  Computes privatized histograms, one per thread block.
+ */
+template <
+    typename                                        BlockHistogramTilesPolicy,   ///< Tuning policy for cub::BlockHistogramTiles abstraction
+    int                                             BINS,                       ///< Number of histogram bins per channel
+    int                                             CHANNELS,                   ///< Number of channels interleaved in the input data (may be greater than the number of channels being actively histogrammed)
+    int                                             ACTIVE_CHANNELS,            ///< Number of channels actively being histogrammed
+    typename                                        InputIteratorRA,            ///< The input iterator type (may be a simple pointer type).  Must have a value type that is assignable to <tt>unsigned char</tt>
+    typename                                        HistoCounter,               ///< Integral type for counting sample occurrences per histogram bin
+    typename                                        SizeT>                      ///< Integer type used for global array indexing
+__launch_bounds__ (int(BlockHistogramTilesPolicy::BLOCK_THREADS), BlockHistogramTilesPolicy::SM_OCCUPANCY)
+__global__ void MultiBlockHistogramKernel(
+    InputIteratorRA                                 d_samples,                  ///< [in] Array of sample data. The samples from different channels are assumed to be interleaved (e.g., an array of 32b pixels where each pixel consists of four RGBA 8b samples).
+    ArrayWrapper<HistoCounter*, ACTIVE_CHANNELS>    d_out_histograms,           ///< [out] Histogram counter data having logical dimensions <tt>HistoCounter[ACTIVE_CHANNELS][gridDim.x][BINS]</tt>
+    SizeT                                           num_samples,                ///< [in] Total number of samples \p d_samples for all channels
+    GridEvenShare<SizeT>                            even_share,                 ///< [in] Descriptor for how to map an even-share of tiles across thread blocks
+    GridQueue<SizeT>                                queue)                      ///< [in] Descriptor for performing dynamic mapping of tile data to thread blocks
+{
+    // Constants
+    enum
+    {
+        BLOCK_THREADS       = BlockHistogramTilesPolicy::BLOCK_THREADS,
+        ITEMS_PER_THREAD    = BlockHistogramTilesPolicy::ITEMS_PER_THREAD,
+        TILE_SIZE           = BLOCK_THREADS * ITEMS_PER_THREAD,
+    };
+
+    // Thread block type for compositing input tiles
+    typedef BlockHistogramTiles<BlockHistogramTilesPolicy, BINS, CHANNELS, ACTIVE_CHANNELS, InputIteratorRA, HistoCounter, SizeT> BlockHistogramTilesT;
+
+    // Shared memory for BlockHistogramTiles
+    __shared__ typename BlockHistogramTilesT::TempStorage temp_storage;
+
+    // Consume input tiles
+    BlockHistogramTilesT(temp_storage, d_samples, d_out_histograms.array).ConsumeTiles(
+        num_samples,
+        even_share,
+        queue,
+        Int2Type<BlockHistogramTilesPolicy::GRID_MAPPING>());
+}
+
+
+/**
+ * Block-aggregation pass kernel entry point (single-block).  Aggregates privatized threadblock histograms from a previous multi-block histogram pass.
+ */
+template <
+    int                                             BINS,                   ///< Number of histogram bins per channel
+    int                                             ACTIVE_CHANNELS,        ///< Number of channels actively being histogrammed
+    typename                                        HistoCounter>           ///< Integral type for counting sample occurrences per histogram bin
+__launch_bounds__ (BINS, 1)
+__global__ void AggregateHistoKernel(
+    HistoCounter*                                   d_block_histograms,     ///< [in] Histogram counter data having logical dimensions <tt>HistoCounter[ACTIVE_CHANNELS][num_threadblocks][BINS]</tt>
+    ArrayWrapper<HistoCounter*, ACTIVE_CHANNELS>    d_out_histograms,       ///< [out] Histogram counter data having logical dimensions <tt>HistoCounter[ACTIVE_CHANNELS][BINS]</tt>
+    int                                             num_threadblocks)       ///< [in] Number of threadblock histograms per channel in \p d_block_histograms
+{
+    // Accumulate threadblock-histograms from the channel
+    HistoCounter bin_aggregate = 0;
+
+    int block_offset = blockIdx.x * (num_threadblocks * BINS);
+    int block_oob = block_offset + (num_threadblocks * BINS);
+
+#if CUB_PTX_ARCH >= 200
+    #pragma unroll 32
+#endif
+    while (block_offset < block_oob)
+    {
+        bin_aggregate += d_block_histograms[block_offset + threadIdx.x];
+        block_offset += BINS;
+    }
+
+    // Output
+    d_out_histograms.array[blockIdx.x][threadIdx.x] = bin_aggregate;
+}
+
+#endif // DOXYGEN_SHOULD_SKIP_THIS
+
+
+
+/******************************************************************************
+ * DeviceHistogram
+ *****************************************************************************/
+
+/**
+ * \brief DeviceHistogram provides device-wide parallel operations for constructing histogram(s) from samples data residing within global memory. ![](histogram_logo.png)
+ * \ingroup DeviceModule
+ *
+ * \par Overview
+ * A <a href="http://en.wikipedia.org/wiki/Histogram"><em>histogram</em></a>
+ * counts the number of observations that fall into each of the disjoint categories (known as <em>bins</em>).
+ *
+ * \par Usage Considerations
+ * \cdp_class{DeviceHistogram}
+ *
+ * \par Performance
+ *
+ * \image html histo_perf.png
+ *
+ */
+struct DeviceHistogram
+{
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+    /******************************************************************************
+     * Constants and typedefs
+     ******************************************************************************/
+
+    /// Generic structure for encapsulating dispatch properties.  Mirrors the constants within BlockHistogramTilesPolicy.
+    struct KernelDispachParams
+    {
+        // Policy fields
+        int                         block_threads;
+        int                         items_per_thread;
+        BlockHistogramTilesAlgorithm    block_algorithm;
+        GridMappingStrategy         grid_mapping;
+        int                         subscription_factor;
+
+        // Derived fields
+        int                         channel_tile_size;
+
+        template <typename BlockHistogramTilesPolicy>
+        __host__ __device__ __forceinline__
+        void Init(int subscription_factor = 1)
+        {
+            block_threads               = BlockHistogramTilesPolicy::BLOCK_THREADS;
+            items_per_thread            = BlockHistogramTilesPolicy::ITEMS_PER_THREAD;
+            block_algorithm             = BlockHistogramTilesPolicy::GRID_ALGORITHM;
+            grid_mapping                = BlockHistogramTilesPolicy::GRID_MAPPING;
+            this->subscription_factor   = subscription_factor;
+
+            channel_tile_size           = block_threads * items_per_thread;
+        }
+
+        __host__ __device__ __forceinline__
+        void Print()
+        {
+            printf("%d, %d, %d, %d, %d",
+                block_threads,
+                items_per_thread,
+                block_algorithm,
+                grid_mapping,
+                subscription_factor);
+        }
+
+    };
+
+
+    /******************************************************************************
+     * Tuning policies
+     ******************************************************************************/
+
+    /// Specializations of tuned policy types for different PTX architectures
+    template <
+        int                         CHANNELS,
+        int                         ACTIVE_CHANNELS,
+        BlockHistogramTilesAlgorithm    GRID_ALGORITHM,
+        int                         ARCH>
+    struct TunedPolicies;
+
+    /// SM35 tune
+    template <int CHANNELS, int ACTIVE_CHANNELS, BlockHistogramTilesAlgorithm GRID_ALGORITHM>
+    struct TunedPolicies<CHANNELS, ACTIVE_CHANNELS, GRID_ALGORITHM, 350>
+    {
+        typedef BlockHistogramTilesPolicy<
+            (GRID_ALGORITHM == GRID_HISTO_SORT) ? 128 : 256,
+            (GRID_ALGORITHM == GRID_HISTO_SORT) ? 12 : (30 / ACTIVE_CHANNELS),
+            GRID_ALGORITHM,
+            (GRID_ALGORITHM == GRID_HISTO_SORT) ? GRID_MAPPING_DYNAMIC : GRID_MAPPING_EVEN_SHARE,
+            (GRID_ALGORITHM == GRID_HISTO_SORT) ? 8 : 1> MultiBlockPolicy;
+        enum { SUBSCRIPTION_FACTOR = 7 };
+    };
+
+    /// SM30 tune
+    template <int CHANNELS, int ACTIVE_CHANNELS, BlockHistogramTilesAlgorithm GRID_ALGORITHM>
+    struct TunedPolicies<CHANNELS, ACTIVE_CHANNELS, GRID_ALGORITHM, 300>
+    {
+        typedef BlockHistogramTilesPolicy<
+            128,
+            (GRID_ALGORITHM == GRID_HISTO_SORT) ? 20 : (22 / ACTIVE_CHANNELS),
+            GRID_ALGORITHM,
+            (GRID_ALGORITHM == GRID_HISTO_SORT) ? GRID_MAPPING_DYNAMIC : GRID_MAPPING_EVEN_SHARE,
+            1> MultiBlockPolicy;
+        enum { SUBSCRIPTION_FACTOR = 1 };
+    };
+
+    /// SM20 tune
+    template <int CHANNELS, int ACTIVE_CHANNELS, BlockHistogramTilesAlgorithm GRID_ALGORITHM>
+    struct TunedPolicies<CHANNELS, ACTIVE_CHANNELS, GRID_ALGORITHM, 200>
+    {
+        typedef BlockHistogramTilesPolicy<
+            128,
+            (GRID_ALGORITHM == GRID_HISTO_SORT) ? 21 : (23 / ACTIVE_CHANNELS),
+            GRID_ALGORITHM,
+            GRID_MAPPING_DYNAMIC,
+            1> MultiBlockPolicy;
+        enum { SUBSCRIPTION_FACTOR = 1 };
+    };
+
+    /// SM10 tune
+    template <int CHANNELS, int ACTIVE_CHANNELS, BlockHistogramTilesAlgorithm GRID_ALGORITHM>
+    struct TunedPolicies<CHANNELS, ACTIVE_CHANNELS, GRID_ALGORITHM, 100>
+    {
+        typedef BlockHistogramTilesPolicy<
+            128, 
+            7, 
+            GRID_HISTO_SORT,        // (use sort regardless because atomics are perf-useless)
+            GRID_MAPPING_EVEN_SHARE,
+            1> MultiBlockPolicy;
+        enum { SUBSCRIPTION_FACTOR = 1 };
+    };
+
+
+    /// Tuning policy for the PTX architecture that DeviceHistogram operations will get dispatched to
+    template <
+        int                         CHANNELS,
+        int                         ACTIVE_CHANNELS,
+        BlockHistogramTilesAlgorithm      GRID_ALGORITHM>
+    struct PtxDefaultPolicies
+    {
+        static const int PTX_TUNE_ARCH =   (CUB_PTX_ARCH >= 350) ?
+                                                350 :
+                                                (CUB_PTX_ARCH >= 300) ?
+                                                    300 :
+                                                    (CUB_PTX_ARCH >= 200) ?
+                                                        200 :
+                                                        100;
+
+        // Tuned policy set for the current PTX compiler pass
+        typedef TunedPolicies<CHANNELS, ACTIVE_CHANNELS, GRID_ALGORITHM, PTX_TUNE_ARCH> PtxTunedPolicies;
+
+        // Subscription factor for the current PTX compiler pass
+        static const int SUBSCRIPTION_FACTOR = PtxTunedPolicies::SUBSCRIPTION_FACTOR;
+
+        // MultiBlockPolicy that opaquely derives from the specialization corresponding to the current PTX compiler pass
+        struct MultiBlockPolicy : PtxTunedPolicies::MultiBlockPolicy {};
+
+        /**
+         * Initialize dispatch params with the policies corresponding to the PTX assembly we will use
+         */
+        static void InitDispatchParams(int ptx_version, KernelDispachParams &multi_block_dispatch_params)
+        {
+            if (ptx_version >= 350)
+            {
+                typedef TunedPolicies<CHANNELS, ACTIVE_CHANNELS, GRID_ALGORITHM, 350> TunedPolicies;
+                multi_block_dispatch_params.Init<typename TunedPolicies::MultiBlockPolicy>(TunedPolicies::SUBSCRIPTION_FACTOR);
+            }
+            else if (ptx_version >= 300)
+            {
+                typedef TunedPolicies<CHANNELS, ACTIVE_CHANNELS, GRID_ALGORITHM, 300> TunedPolicies;
+                multi_block_dispatch_params.Init<typename TunedPolicies::MultiBlockPolicy>(TunedPolicies::SUBSCRIPTION_FACTOR);
+            }
+            else if (ptx_version >= 200)
+            {
+                typedef TunedPolicies<CHANNELS, ACTIVE_CHANNELS, GRID_ALGORITHM, 200> TunedPolicies;
+                multi_block_dispatch_params.Init<typename TunedPolicies::MultiBlockPolicy>(TunedPolicies::SUBSCRIPTION_FACTOR);
+            }
+            else
+            {
+                typedef TunedPolicies<CHANNELS, ACTIVE_CHANNELS, GRID_ALGORITHM, 100> TunedPolicies;
+                multi_block_dispatch_params.Init<typename TunedPolicies::MultiBlockPolicy>(TunedPolicies::SUBSCRIPTION_FACTOR);
+            }
+        }
+    };
+
+
+    /******************************************************************************
+     * Utility methods
+     ******************************************************************************/
+
+    /**
+     * Internal dispatch routine for invoking device-wide, multi-channel, histogram
+     */
+    template <
+        int                         BINS,                               ///< Number of histogram bins per channel
+        int                         CHANNELS,                           ///< Number of channels interleaved in the input data (may be greater than the number of channels being actively histogrammed)
+        int                         ACTIVE_CHANNELS,                    ///< Number of channels actively being histogrammed
+        typename                    InitHistoKernelPtr,                 ///< Function type of cub::InitHistoKernel
+        typename                    MultiBlockHistogramKernelPtr,           ///< Function type of cub::MultiBlockHistogramKernel
+        typename                    AggregateHistoKernelPtr,            ///< Function type of cub::AggregateHistoKernel
+        typename                    InputIteratorRA,                    ///< The input iterator type (may be a simple pointer type).  Must have a value type that is assignable to <tt>unsigned char</tt>
+        typename                    HistoCounter,                       ///< Integral type for counting sample occurrences per histogram bin
+        typename                    SizeT>                              ///< Integer type used for global array indexing
+    __host__ __device__ __forceinline__
+    static cudaError_t Dispatch(
+        void                        *d_temp_storage,                    ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
+        size_t                      &temp_storage_bytes,                ///< [in,out] Size in bytes of \p d_temp_storage allocation.
+        InitHistoKernelPtr          init_kernel,                        ///< [in] Kernel function pointer to parameterization of cub::InitHistoKernel
+        MultiBlockHistogramKernelPtr    multi_block_kernel,                 ///< [in] Kernel function pointer to parameterization of cub::MultiBlockHistogramKernel
+        AggregateHistoKernelPtr     aggregate_kernel,                   ///< [in] Kernel function pointer to parameterization of cub::AggregateHistoKernel
+        KernelDispachParams         &multi_block_dispatch_params,       ///< [in] Dispatch parameters that match the policy that \p multi_block_kernel was compiled for
+        InputIteratorRA             d_samples,                          ///< [in] Input samples to histogram
+        HistoCounter                *d_histograms[ACTIVE_CHANNELS],     ///< [out] Array of channel histograms, each having BINS counters of integral type \p HistoCounter.
+        SizeT                       num_samples,                        ///< [in] Number of samples to process
+        cudaStream_t                stream              = 0,            ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
+        bool                        stream_synchronous  = false)        ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  Default is \p false.
+    {
+#ifndef CUB_RUNTIME_ENABLED
+
+        // Kernel launch not supported from this device
+        return CubDebug(cudaErrorNotSupported);
+
+#else
+
+        cudaError error = cudaSuccess;
+        do
+        {
+            // Get device ordinal
+            int device_ordinal;
+            if (CubDebug(error = cudaGetDevice(&device_ordinal))) break;
+
+            // Get SM count
+            int sm_count;
+            if (CubDebug(error = cudaDeviceGetAttribute (&sm_count, cudaDevAttrMultiProcessorCount, device_ordinal))) break;
+
+            // Get a rough estimate of multi_block_kernel SM occupancy based upon the maximum SM occupancy of the targeted PTX architecture
+            int multi_block_sm_occupancy = CUB_MIN(
+                ArchProps<CUB_PTX_ARCH>::MAX_SM_THREADBLOCKS,
+                ArchProps<CUB_PTX_ARCH>::MAX_SM_THREADS / multi_block_dispatch_params.block_threads);
+
+#ifndef __CUDA_ARCH__
+            // We're on the host, so come up with a more accurate estimate of multi_block_kernel SM occupancy from actual device properties
+            Device device_props;
+            if (CubDebug(error = device_props.Init(device_ordinal))) break;
+
+            if (CubDebug(error = device_props.MaxSmOccupancy(
+                multi_block_sm_occupancy,
+                multi_block_kernel,
+                multi_block_dispatch_params.block_threads))) break;
+#endif
+
+            // Get device occupancy for multi_block_kernel
+            int multi_block_occupancy = multi_block_sm_occupancy * sm_count;
+
+            // Even-share work distribution
+            GridEvenShare<SizeT> even_share;
+
+            // Get tile size for multi_block_kernel
+            int multi_block_tile_size = multi_block_dispatch_params.channel_tile_size * CHANNELS;
+
+            // Get grid size for multi_block_kernel
+            int multi_block_grid_size;
+            switch (multi_block_dispatch_params.grid_mapping)
+            {
+            case GRID_MAPPING_EVEN_SHARE:
+
+                // Work is distributed evenly
+                even_share.GridInit(
+                    num_samples,
+                    multi_block_occupancy * multi_block_dispatch_params.subscription_factor,
+                    multi_block_tile_size);
+                multi_block_grid_size = even_share.grid_size;
+                break;
+
+            case GRID_MAPPING_DYNAMIC:
+
+                // Work is distributed dynamically
+                int num_tiles           = (num_samples + multi_block_tile_size - 1) / multi_block_tile_size;
+                multi_block_grid_size   = (num_tiles < multi_block_occupancy) ?
+                    num_tiles :                 // Not enough to fill the device with threadblocks
+                    multi_block_occupancy;      // Fill the device with threadblocks
+                break;
+            };
+
+            // Temporary storage allocation requirements
+            void* allocations[2];
+            size_t allocation_sizes[2] =
+            {
+                ACTIVE_CHANNELS * multi_block_grid_size * sizeof(HistoCounter) * BINS,      // bytes needed for privatized histograms
+                GridQueue<int>::AllocationSize()                                            // bytes needed for grid queue descriptor
+            };
+
+            if (CubDebug(error = AliasTemporaries(d_temp_storage, temp_storage_bytes, allocations, allocation_sizes))) break;
+
+            // Return if the caller is simply requesting the size of the storage allocation
+            if (d_temp_storage == NULL)
+                return cudaSuccess;
+
+            // Privatized per-block reductions
+            HistoCounter *d_block_histograms = (HistoCounter*) allocations[0];
+
+            // Grid queue descriptor
+            GridQueue<SizeT> queue(allocations[1]);
+
+            // Setup array wrapper for histogram channel output (because we can't pass static arrays as kernel parameters)
+            ArrayWrapper<HistoCounter*, ACTIVE_CHANNELS> d_histo_wrapper;
+            for (int CHANNEL = 0; CHANNEL < ACTIVE_CHANNELS; ++CHANNEL)
+                d_histo_wrapper.array[CHANNEL] = d_histograms[CHANNEL];
+
+            // Setup array wrapper for temporary histogram channel output (because we can't pass static arrays as kernel parameters)
+            ArrayWrapper<HistoCounter*, ACTIVE_CHANNELS> d_temp_histo_wrapper;
+            for (int CHANNEL = 0; CHANNEL < ACTIVE_CHANNELS; ++CHANNEL)
+                d_temp_histo_wrapper.array[CHANNEL] = d_block_histograms + (CHANNEL * multi_block_grid_size * BINS);
+
+            // Log init_kernel configuration
+            if (stream_synchronous) CubLog("Invoking init_kernel<<<%d, %d, 0, %lld>>>()\n", ACTIVE_CHANNELS, BINS, (long long) stream);
+
+            // Invoke init_kernel to initialize counters and queue descriptor
+            init_kernel<<<ACTIVE_CHANNELS, BINS, 0, stream>>>(queue, d_histo_wrapper, num_samples);
+
+            // Sync the stream if specified
+            if (stream_synchronous && (CubDebug(error = SyncStream(stream)))) break;
+
+            // Whether we need privatized histograms (i.e., non-global atomics and multi-block)
+            bool privatized_temporaries = (multi_block_grid_size > 1) && (multi_block_dispatch_params.block_algorithm != GRID_HISTO_GLOBAL_ATOMIC);
+
+            // Log multi_block_kernel configuration
+            if (stream_synchronous) CubLog("Invoking multi_block_kernel<<<%d, %d, 0, %lld>>>(), %d items per thread, %d SM occupancy\n",
+                multi_block_grid_size, multi_block_dispatch_params.block_threads, (long long) stream, multi_block_dispatch_params.items_per_thread, multi_block_sm_occupancy);
+
+            // Invoke multi_block_kernel
+            multi_block_kernel<<<multi_block_grid_size, multi_block_dispatch_params.block_threads, 0, stream>>>(
+                d_samples,
+                (privatized_temporaries) ?
+                    d_temp_histo_wrapper :
+                    d_histo_wrapper,
+                num_samples,
+                even_share,
+                queue);
+
+            // Sync the stream if specified
+            if (stream_synchronous && (CubDebug(error = SyncStream(stream)))) break;
+
+            // Aggregate privatized block histograms if necessary
+            if (privatized_temporaries)
+            {
+                // Log aggregate_kernel configuration
+                if (stream_synchronous) CubLog("Invoking aggregate_kernel<<<%d, %d, 0, %lld>>>()\n",
+                    ACTIVE_CHANNELS, BINS, (long long) stream);
+
+                // Invoke aggregate_kernel
+                aggregate_kernel<<<ACTIVE_CHANNELS, BINS, 0, stream>>>(
+                    d_block_histograms,
+                    d_histo_wrapper,
+                    multi_block_grid_size);
+
+                // Sync the stream if specified
+                if (stream_synchronous && (CubDebug(error = SyncStream(stream)))) break;
+            }
+        }
+        while (0);
+
+        return error;
+#endif // CUB_RUNTIME_ENABLED
+    }
+
+
+    /**
+     * \brief Computes a device-wide histogram
+     *
+     * \tparam GRID_ALGORITHM      cub::BlockHistogramTilesAlgorithm enumerator specifying the underlying algorithm to use
+     * \tparam CHANNELS             Number of channels interleaved in the input data (may be greater than the number of channels being actively histogrammed)
+     * \tparam ACTIVE_CHANNELS      <b>[inferred]</b> Number of channels actively being histogrammed
+     * \tparam InputIteratorRA      <b>[inferred]</b> Random-access iterator type for input (may be a simple pointer type)  Must have a value type that is assignable to <tt>unsigned char</tt>
+     * \tparam HistoCounter         <b>[inferred]</b> Integral type for counting sample occurrences per histogram bin
+     */
+    template <
+        BlockHistogramTilesAlgorithm    GRID_ALGORITHM,
+        int                         BINS,                       ///< Number of histogram bins per channel
+        int                         CHANNELS,                   ///< Number of channels interleaved in the input data (may be greater than the number of channels being actively histogrammed)
+        int                         ACTIVE_CHANNELS,            ///< Number of channels actively being histogrammed
+        typename                    InputIteratorRA,            ///< The input iterator type (may be a simple pointer type).  Must have a value type that is assignable to <tt>unsigned char</tt>
+        typename                    HistoCounter>               ///< Integral type for counting sample occurrences per histogram bin
+    __host__ __device__ __forceinline__
+    static cudaError_t Dispatch(
+        void                *d_temp_storage,                    ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
+        size_t              &temp_storage_bytes,                ///< [in,out] Size in bytes of \p d_temp_storage allocation.
+        InputIteratorRA     d_samples,                          ///< [in] Input samples to histogram
+        HistoCounter        *d_histograms[ACTIVE_CHANNELS],     ///< [out] Array of channel histograms, each having BINS counters of integral type \p HistoCounter.
+        int                 num_samples,                        ///< [in] Number of samples to process
+        cudaStream_t        stream              = 0,            ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
+        bool                stream_synchronous  = false)        ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  Default is \p false.
+    {
+        // Type used for array indexing
+        typedef int SizeT;
+
+        // Tuning polices for the PTX architecture that will get dispatched to
+        typedef PtxDefaultPolicies<CHANNELS, ACTIVE_CHANNELS, GRID_ALGORITHM> PtxDefaultPolicies;
+        typedef typename PtxDefaultPolicies::MultiBlockPolicy MultiBlockPolicy;
+
+        cudaError error = cudaSuccess;
+        do
+        {
+            // Declare dispatch parameters
+            KernelDispachParams multi_block_dispatch_params;
+
+        #ifdef __CUDA_ARCH__
+
+            // We're on the device, so initialize the dispatch parameters with the PtxDefaultPolicies directly
+            multi_block_dispatch_params.Init<MultiBlockPolicy>(PtxDefaultPolicies::SUBSCRIPTION_FACTOR);
+
+        #else
+
+            // We're on the host, so lookup and initialize the dispatch parameters with the policies that match the device's PTX version
+            int ptx_version;
+            if (CubDebug(error = PtxVersion(ptx_version))) break;
+            PtxDefaultPolicies::InitDispatchParams(ptx_version, multi_block_dispatch_params);
+
+        #endif
+
+            Dispatch<BINS, CHANNELS, ACTIVE_CHANNELS>(
+                d_temp_storage,
+                temp_storage_bytes,
+                InitHistoKernel<BINS, ACTIVE_CHANNELS, SizeT, HistoCounter>,
+                MultiBlockHistogramKernel<MultiBlockPolicy, BINS, CHANNELS, ACTIVE_CHANNELS, InputIteratorRA, HistoCounter, SizeT>,
+                AggregateHistoKernel<BINS, ACTIVE_CHANNELS, HistoCounter>,
+                multi_block_dispatch_params,
+                d_samples,
+                d_histograms,
+                num_samples,
+                stream,
+                stream_synchronous);
+
+            if (CubDebug(error)) break;
+        }
+        while (0);
+
+        return error;
+    }
+
+    #endif // DOXYGEN_SHOULD_SKIP_THIS
+
+
+    /******************************************************************//**
+     * \name Single-channel samples
+     *********************************************************************/
+    //@{
+
+
+    /**
+     * \brief Computes a device-wide histogram.  Uses fast block-sorting to compute the histogram. Delivers consistent throughput regardless of sample diversity, but occupancy may be limited by histogram bin count.
+     *
+     * However, because histograms are privatized in shared memory, a large
+     * number of bins (e.g., thousands) may adversely affect occupancy and
+     * performance (or even the ability to launch).
+     *
+     * \devicestorage
+     *
+     * \cdp
+     *
+     * \iterator
+     *
+     * \par
+     * The code snippet below illustrates the computation of a 256-bin histogram of
+     * single-channel <tt>unsigned char</tt> samples.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     * ...
+     *
+     * // Declare and initialize device pointers for input samples and 256-bin output histogram
+     * unsigned char *d_samples;
+     * unsigned int *d_histogram;
+     * int num_items = ...
+     * ...
+     *
+     * // Wrap d_samples device pointer in a random-access texture iterator
+     * cub::TexIteratorRA<unsigned int> d_samples_tex_itr;
+     * d_samples_tex_itr.BindTexture(d_samples, num_items * sizeof(unsigned char));
+     *
+     * // Determine temporary device storage requirements for histogram computation
+     * void *d_temp_storage = NULL;
+     * size_t temp_storage_bytes = 0;
+     * cub::DeviceHistogram::SingleChannelSorting<256>(d_temp_storage, temp_storage_bytes, d_samples_tex_itr, d_histogram, num_items);
+     *
+     * // Allocate temporary storage for histogram computation
+     * cudaMalloc(&d_temp_storage, temp_storage_bytes);
+     *
+     * // Compute histogram
+     * cub::DeviceHistogram::SingleChannelSorting<256>(d_temp_storage, temp_storage_bytes, d_samples_tex_itr, d_histogram, num_items);
+     *
+     * // Unbind texture iterator
+     * d_samples_tex_itr.UnbindTexture();
+     *
+     * \endcode
+     *
+     * \tparam BINS                 Number of histogram bins per channel
+     * \tparam InputIteratorRA      <b>[inferred]</b> Random-access iterator type for input (may be a simple pointer type)  Must have a value type that can be cast as an integer in the range [0..BINS-1]
+     * \tparam HistoCounter         <b>[inferred]</b> Integral type for counting sample occurrences per histogram bin
+     */
+    template <
+        int                 BINS,
+        typename            InputIteratorRA,
+        typename            HistoCounter>
+    __host__ __device__ __forceinline__
+    static cudaError_t SingleChannelSorting(
+        void                *d_temp_storage,                    ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
+        size_t              &temp_storage_bytes,                ///< [in,out] Size in bytes of \p d_temp_storage allocation.
+        InputIteratorRA     d_samples,                          ///< [in] Input samples
+        HistoCounter*       d_histogram,                        ///< [out] Array of BINS counters of integral type \p HistoCounter.
+        int                 num_samples,                        ///< [in] Number of samples to process
+        cudaStream_t        stream              = 0,            ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
+        bool                stream_synchronous  = false)        ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  Default is \p false.
+    {
+        return Dispatch<GRID_HISTO_SORT, BINS, 1, 1>(
+            d_temp_storage, temp_storage_bytes, d_samples, &d_histogram, num_samples, stream, stream_synchronous);
+    }
+
+
+    /**
+     * \brief Computes a device-wide histogram.  Uses shared-memory atomic read-modify-write operations to compute the histogram.  Input samples having lower diversity can cause performance to be degraded, and occupancy may be limited by histogram bin count.
+     *
+     * However, because histograms are privatized in shared memory, a large
+     * number of bins (e.g., thousands) may adversely affect occupancy and
+     * performance (or even the ability to launch).
+     *
+     * \devicestorage
+     *
+     * \cdp
+     *
+     * \iterator
+     *
+     * \par
+     * The code snippet below illustrates the computation of a 256-bin histogram of
+     * single-channel <tt>unsigned char</tt> samples.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     * ...
+     *
+     * // Declare and initialize device pointers for input samples and 256-bin output histogram
+     * unsigned char *d_samples;
+     * unsigned int *d_histogram;
+     * int num_items = ...
+     * ...
+     *
+     * // Wrap d_samples device pointer in a random-access texture iterator
+     * cub::TexIteratorRA<unsigned int> d_samples_tex_itr;
+     * d_samples_tex_itr.BindTexture(d_samples, num_items * sizeof(unsigned char));
+     *
+     * // Determine temporary device storage requirements for histogram computation
+     * void *d_temp_storage = NULL;
+     * size_t temp_storage_bytes = 0;
+     * cub::DeviceHistogram::SingleChannelSorting<256>(d_temp_storage, temp_storage_bytes, d_samples_tex_itr, d_histogram, num_items);
+     *
+     * // Allocate temporary storage for histogram computation
+     * cudaMalloc(&d_temp_storage, temp_storage_bytes);
+     *
+     * // Compute histogram
+     * cub::DeviceHistogram::SingleChannelSharedAtomic<256>(d_temp_storage, temp_storage_bytes, d_samples_tex_itr, d_histogram, num_items);
+     *
+     * // Unbind texture iterator
+     * d_samples_tex_itr.UnbindTexture();
+     *
+     * \endcode
+     *
+     * \tparam BINS                 Number of histogram bins per channel
+     * \tparam InputIteratorRA      <b>[inferred]</b> Random-access iterator type for input (may be a simple pointer type)  Must have a value type that can be cast as an integer in the range [0..BINS-1]
+     * \tparam HistoCounter         <b>[inferred]</b> Integral type for counting sample occurrences per histogram bin
+     */
+    template <
+        int                 BINS,
+        typename            InputIteratorRA,
+        typename            HistoCounter>
+    __host__ __device__ __forceinline__
+    static cudaError_t SingleChannelSharedAtomic(
+        void                *d_temp_storage,                    ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
+        size_t              &temp_storage_bytes,                ///< [in,out] Size in bytes of \p d_temp_storage allocation.
+        InputIteratorRA     d_samples,                          ///< [in] Input samples
+        HistoCounter*       d_histogram,                        ///< [out] Array of BINS counters of integral type \p HistoCounter.
+        int                 num_samples,                        ///< [in] Number of samples to process
+        cudaStream_t        stream              = 0,            ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
+        bool                stream_synchronous  = false)        ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  May cause significant slowdown.  Default is \p false.
+    {
+        return Dispatch<GRID_HISTO_SHARED_ATOMIC, BINS, 1, 1>(
+            d_temp_storage, temp_storage_bytes, d_samples, &d_histogram, num_samples, stream, stream_synchronous);
+    }
+
+
+    /**
+     * \brief Computes a device-wide histogram.  Uses global-memory atomic read-modify-write operations to compute the histogram.  Input samples having lower diversity can cause performance to be degraded.
+     *
+     * Performance is not significantly impacted when computing histograms having large
+     * numbers of bins (e.g., thousands).
+     *
+     * \devicestorage
+     *
+     * \cdp
+     *
+     * \iterator
+     *
+     * \par
+     * The code snippet below illustrates the computation of a 256-bin histogram of
+     * single-channel <tt>unsigned char</tt> samples.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     * ...
+     *
+     * // Declare and initialize device pointers for input samples and 256-bin output histogram
+     * unsigned char *d_samples;
+     * unsigned int *d_histogram;
+     * int num_items = ...
+     * ...
+     *
+     * // Wrap d_samples device pointer in a random-access texture iterator
+     * cub::TexIteratorRA<unsigned int> d_samples_tex_itr;
+     * d_samples_tex_itr.BindTexture(d_samples, num_items * sizeof(unsigned char));
+     *
+     * // Determine temporary device storage requirements for histogram computation
+     * void *d_temp_storage = NULL;
+     * size_t temp_storage_bytes = 0;
+     * cub::DeviceHistogram::SingleChannelSorting<256>(d_temp_storage, temp_storage_bytes, d_samples_tex_itr, d_histogram, num_items);
+     *
+     * // Allocate temporary storage for histogram computation
+     * cudaMalloc(&d_temp_storage, temp_storage_bytes);
+     *
+     * // Compute histogram
+     * cub::DeviceHistogram::SingleChannelGlobalAtomic<256>(d_temp_storage, temp_storage_bytes, d_samples_tex_itr, d_histogram, num_items);
+     *
+     * // Unbind texture iterator
+     * d_samples_tex_itr.UnbindTexture();
+     *
+     * \endcode
+     *
+     * \tparam BINS                 Number of histogram bins per channel
+     * \tparam InputIteratorRA      <b>[inferred]</b> Random-access iterator type for input (may be a simple pointer type)  Must have a value type that can be cast as an integer in the range [0..BINS-1]
+     * \tparam HistoCounter         <b>[inferred]</b> Integral type for counting sample occurrences per histogram bin
+     */
+    template <
+        int                 BINS,
+        typename            InputIteratorRA,
+        typename            HistoCounter>
+    __host__ __device__ __forceinline__
+    static cudaError_t SingleChannelGlobalAtomic(
+        void                *d_temp_storage,                    ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
+        size_t              &temp_storage_bytes,                ///< [in,out] Size in bytes of \p d_temp_storage allocation.
+        InputIteratorRA     d_samples,                          ///< [in] Input samples
+        HistoCounter*       d_histogram,                        ///< [out] Array of BINS counters of integral type \p HistoCounter.
+        int                 num_samples,                        ///< [in] Number of samples to process
+        cudaStream_t        stream              = 0,            ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
+        bool                stream_synchronous  = false)        ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  May cause significant slowdown.  Default is \p false.
+    {
+        return Dispatch<GRID_HISTO_GLOBAL_ATOMIC, BINS, 1, 1>(
+            d_temp_storage, temp_storage_bytes, d_samples, &d_histogram, num_samples, stream, stream_synchronous);
+    }
+
+
+    //@}  end member group
+    /******************************************************************//**
+     * \name Interleaved multi-channel samples
+     *********************************************************************/
+    //@{
+
+
+    /**
+     * \brief Computes a device-wide histogram from multi-channel data.  Uses fast block-sorting to compute the histogram.  Delivers consistent throughput regardless of sample diversity, but occupancy may be limited by histogram bin count.
+     *
+     * However, because histograms are privatized in shared memory, a large
+     * number of bins (e.g., thousands) may adversely affect occupancy and
+     * performance (or even the ability to launch).
+     *
+     * The total number of samples across all channels (\p num_samples) must be a whole multiple of \p CHANNELS.
+     *
+     * \devicestorage
+     *
+     * \cdp
+     *
+     * \iterator
+     *
+     * \par
+     * The code snippet below illustrates the computation of three 256-bin histograms from
+     * interleaved quad-channel <tt>unsigned char</tt> samples (e.g., RGB histograms from RGBA samples).
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     * ...
+     *
+     * // Declare and initialize device pointers for input samples and
+     * // three 256-bin output histograms
+     * unsigned char *d_samples;
+     * unsigned int *d_histograms[3];
+     * int num_items = ...
+     * ...
+     *
+     * // Wrap d_samples device pointer in a random-access texture iterator
+     * cub::TexIteratorRA<unsigned int> d_samples_tex_itr;
+     * d_samples_tex_itr.BindTexture(d_samples, num_items * sizeof(unsigned char));
+     *
+     * // Determine temporary device storage requirements for histogram computation
+     * void *d_temp_storage = NULL;
+     * size_t temp_storage_bytes = 0;
+     * cub::DeviceHistogram::MultiChannelSorting<256>(d_temp_storage, temp_storage_bytes, d_samples_tex_itr, d_histograms, num_items);
+     *
+     * // Allocate temporary storage for histogram computation
+     * cudaMalloc(&d_temp_storage, temp_storage_bytes);
+     *
+     * // Compute histograms
+     * cub::DeviceHistogram::MultiChannelSorting<256>(d_temp_storage, temp_storage_bytes, d_samples_tex_itr, d_histograms, num_items);
+     *
+     * // Unbind texture iterator
+     * d_samples_tex_itr.UnbindTexture();
+     *
+     * \endcode
+     *
+     * \tparam BINS                 Number of histogram bins per channel
+     * \tparam CHANNELS             Number of channels interleaved in the input data (may be greater than the number of channels being actively histogrammed)
+     * \tparam ACTIVE_CHANNELS      <b>[inferred]</b> Number of channels actively being histogrammed
+     * \tparam InputIteratorRA      <b>[inferred]</b> Random-access iterator type for input (may be a simple pointer type)  Must have a value type that can be cast as an integer in the range [0..BINS-1]
+     * \tparam HistoCounter         <b>[inferred]</b> Integral type for counting sample occurrences per histogram bin
+     */
+    template <
+        int                 BINS,
+        int                 CHANNELS,
+        int                 ACTIVE_CHANNELS,
+        typename            InputIteratorRA,
+        typename            HistoCounter>
+    __host__ __device__ __forceinline__
+    static cudaError_t MultiChannelSorting(
+        void                *d_temp_storage,                    ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
+        size_t              &temp_storage_bytes,                ///< [in,out] Size in bytes of \p d_temp_storage allocation.
+        InputIteratorRA     d_samples,                          ///< [in] Input samples. The samples from different channels are assumed to be interleaved (e.g., an array of 32b pixels where each pixel consists of four RGBA 8b samples).
+        HistoCounter        *d_histograms[ACTIVE_CHANNELS],     ///< [out] Array of channel histogram counter arrays, each having BINS counters of integral type \p HistoCounter.
+        int                 num_samples,                        ///< [in] Total number of samples to process in all channels, including non-active channels
+        cudaStream_t        stream              = 0,            ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
+        bool                stream_synchronous  = false)        ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  May cause significant slowdown.  Default is \p false.
+    {
+        return Dispatch<GRID_HISTO_SORT, BINS, CHANNELS, ACTIVE_CHANNELS>(
+            d_temp_storage, temp_storage_bytes, d_samples, d_histograms, num_samples, stream, stream_synchronous);
+    }
+
+
+    /**
+     * \brief Computes a device-wide histogram from multi-channel data.  Uses shared-memory atomic read-modify-write operations to compute the histogram.  Input samples having lower diversity can cause performance to be degraded, and occupancy may be limited by histogram bin count.
+     *
+     * However, because histograms are privatized in shared memory, a large
+     * number of bins (e.g., thousands) may adversely affect occupancy and
+     * performance (or even the ability to launch).
+     *
+     * The total number of samples across all channels (\p num_samples) must be a whole multiple of \p CHANNELS.
+     *
+     * \devicestorage
+     *
+     * \cdp
+     *
+     * \iterator
+     *
+     * \par
+     * The code snippet below illustrates the computation of three 256-bin histograms from
+     * interleaved quad-channel <tt>unsigned char</tt> samples (e.g., RGB histograms from RGBA samples).
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     * ...
+     *
+     * // Declare and initialize device pointers for input samples and
+     * // three 256-bin output histograms
+     * unsigned char *d_samples;
+     * unsigned int *d_histograms[3];
+     * int num_items = ...
+     * ...
+     *
+     * // Wrap d_samples device pointer in a random-access texture iterator
+     * cub::TexIteratorRA<unsigned int> d_samples_tex_itr;
+     * d_samples_tex_itr.BindTexture(d_samples, num_items * sizeof(unsigned char));
+     *
+     * // Determine temporary device storage requirements for histogram computation
+     * void *d_temp_storage = NULL;
+     * size_t temp_storage_bytes = 0;
+     * cub::DeviceHistogram::MultiChannelSharedAtomic<256>(d_temp_storage, temp_storage_bytes, d_samples_tex_itr, d_histograms, num_items);
+     *
+     * // Allocate temporary storage for histogram computation
+     * cudaMalloc(&d_temp_storage, temp_storage_bytes);
+     *
+     * // Compute histograms
+     * cub::DeviceHistogram::MultiChannelSharedAtomic<256>(d_temp_storage, temp_storage_bytes, d_samples_tex_itr, d_histograms, num_items);
+     *
+     * // Unbind texture iterator
+     * d_samples_tex_itr.UnbindTexture();
+     *
+     * \endcode
+     *
+     * \tparam BINS                 Number of histogram bins per channel
+     * \tparam CHANNELS             Number of channels interleaved in the input data (may be greater than the number of channels being actively histogrammed)
+     * \tparam ACTIVE_CHANNELS      <b>[inferred]</b> Number of channels actively being histogrammed
+     * \tparam InputIteratorRA      <b>[inferred]</b> Random-access iterator type for input (may be a simple pointer type)  Must have a value type that can be cast as an integer in the range [0..BINS-1]
+     * \tparam HistoCounter         <b>[inferred]</b> Integral type for counting sample occurrences per histogram bin
+     */
+    template <
+        int                 BINS,
+        int                 CHANNELS,
+        int                 ACTIVE_CHANNELS,
+        typename            InputIteratorRA,
+        typename            HistoCounter>
+    __host__ __device__ __forceinline__
+    static cudaError_t MultiChannelSharedAtomic(
+        void                *d_temp_storage,                    ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
+        size_t              &temp_storage_bytes,                ///< [in,out] Size in bytes of \p d_temp_storage allocation.
+        InputIteratorRA     d_samples,                          ///< [in] Input samples. The samples from different channels are assumed to be interleaved (e.g., an array of 32b pixels where each pixel consists of four RGBA 8b samples).
+        HistoCounter        *d_histograms[ACTIVE_CHANNELS],     ///< [out] Array of channel histogram counter arrays, each having BINS counters of integral type \p HistoCounter.
+        int                 num_samples,                        ///< [in] Total number of samples to process in all channels, including non-active channels
+        cudaStream_t        stream              = 0,            ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
+        bool                stream_synchronous  = false)        ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  May cause significant slowdown.  Default is \p false.
+    {
+        return Dispatch<GRID_HISTO_SHARED_ATOMIC, BINS, CHANNELS, ACTIVE_CHANNELS>(
+            d_temp_storage, temp_storage_bytes, d_samples, d_histograms, num_samples, stream, stream_synchronous);
+    }
+
+
+    /**
+     * \brief Computes a device-wide histogram from multi-channel data.  Uses global-memory atomic read-modify-write operations to compute the histogram.  Input samples having lower diversity can cause performance to be degraded.
+     *
+     * Performance is not significantly impacted when computing histograms having large
+     * numbers of bins (e.g., thousands).
+     *
+     * The total number of samples across all channels (\p num_samples) must be a whole multiple of \p CHANNELS.
+     *
+     * \devicestorage
+     *
+     * \cdp
+     *
+     * \iterator
+     *
+     * Performance is often improved when referencing input samples through a texture-caching iterator, e.g., cub::TexIteratorRA or cub::TexTransformIteratorRA.
+     *
+     * \par
+     * The code snippet below illustrates the computation of three 256-bin histograms from
+     * interleaved quad-channel <tt>unsigned char</tt> samples (e.g., RGB histograms from RGBA samples).
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     * ...
+     *
+     * // Declare and initialize device pointers for input samples and
+     * // three 256-bin output histograms
+     * unsigned char *d_samples;
+     * unsigned int *d_histograms[3];
+     * int num_items = ...
+     * ...
+     *
+     * // Wrap d_samples device pointer in a random-access texture iterator
+     * cub::TexIteratorRA<unsigned int> d_samples_tex_itr;
+     * d_samples_tex_itr.BindTexture(d_samples, num_items * sizeof(unsigned char));
+     *
+     * // Determine temporary device storage requirements for histogram computation
+     * void *d_temp_storage = NULL;
+     * size_t temp_storage_bytes = 0;
+     * cub::DeviceHistogram::MultiChannelGlobalAtomic<256>(d_temp_storage, temp_storage_bytes, d_samples_tex_itr, d_histograms, num_items);
+     *
+     * // Allocate temporary storage for histogram computation
+     * cudaMalloc(&d_temp_storage, temp_storage_bytes);
+     *
+     * // Compute histograms
+     * cub::DeviceHistogram::MultiChannelGlobalAtomic<256>(d_temp_storage, temp_storage_bytes, d_samples_tex_itr, d_histograms, num_items);
+     *
+     * // Unbind texture iterator
+     * d_samples_tex_itr.UnbindTexture();
+     *
+     * \endcode
+     *
+     * \tparam BINS                 Number of histogram bins per channel
+     * \tparam CHANNELS             Number of channels interleaved in the input data (may be greater than the number of channels being actively histogrammed)
+     * \tparam ACTIVE_CHANNELS      <b>[inferred]</b> Number of channels actively being histogrammed
+     * \tparam InputIteratorRA      <b>[inferred]</b> Random-access iterator type for input (may be a simple pointer type)  Must have a value type that can be cast as an integer in the range [0..BINS-1]
+     * \tparam HistoCounter         <b>[inferred]</b> Integral type for counting sample occurrences per histogram bin
+     */
+    template <
+        int                 BINS,
+        int                 CHANNELS,
+        int                 ACTIVE_CHANNELS,
+        typename            InputIteratorRA,
+        typename            HistoCounter>
+    __host__ __device__ __forceinline__
+    static cudaError_t MultiChannelGlobalAtomic(
+        void                *d_temp_storage,                    ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
+        size_t              &temp_storage_bytes,                ///< [in,out] Size in bytes of \p d_temp_storage allocation.
+        InputIteratorRA     d_samples,                          ///< [in] Input samples. The samples from different channels are assumed to be interleaved (e.g., an array of 32b pixels where each pixel consists of four RGBA 8b samples).
+        HistoCounter        *d_histograms[ACTIVE_CHANNELS],     ///< [out] Array of channel histogram counter arrays, each having BINS counters of integral type \p HistoCounter.
+        int                 num_samples,                        ///< [in] Total number of samples to process in all channels, including non-active channels
+        cudaStream_t        stream              = 0,            ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
+        bool                stream_synchronous  = false)        ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  May cause significant slowdown.  Default is \p false.
+    {
+        return Dispatch<GRID_HISTO_GLOBAL_ATOMIC, BINS, CHANNELS, ACTIVE_CHANNELS>(
+            d_temp_storage, temp_storage_bytes, d_samples, d_histograms, num_samples, stream, stream_synchronous);
+    }
+
+    //@}  end member group
+
+};
+
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
+
+
diff --git a/lib/kokkos/TPL/cub/device/device_radix_sort.cuh b/lib/kokkos/TPL/cub/device/device_radix_sort.cuh
new file mode 100755
index 0000000000..087d546bc8
--- /dev/null
+++ b/lib/kokkos/TPL/cub/device/device_radix_sort.cuh
@@ -0,0 +1,890 @@
+
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ *
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ *
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * cub::DeviceRadixSort provides operations for computing a device-wide, parallel reduction across data items residing within global memory.
+ */
+
+#pragma once
+
+#include <stdio.h>
+#include <iterator>
+
+#include "block/block_radix_sort_upsweep_tiles.cuh"
+#include "block/block_radix_sort_downsweep_tiles.cuh"
+#include "block/block_scan_tiles.cuh"
+#include "../grid/grid_even_share.cuh"
+#include "../util_debug.cuh"
+#include "../util_device.cuh"
+#include "../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+
+
+
+/******************************************************************************
+ * Kernel entry points
+ *****************************************************************************/
+
+/**
+ * Upsweep pass kernel entry point (multi-block).  Computes privatized digit histograms, one per block.
+ */
+template <
+    typename                BlockRadixSortUpsweepTilesPolicy, ///< Tuning policy for cub::BlockRadixSortUpsweepTiles abstraction
+    typename                Key,                            ///< Key type
+    typename                SizeT>                          ///< Integer type used for global array indexing
+__launch_bounds__ (int(BlockRadixSortUpsweepTilesPolicy::BLOCK_THREADS), 1)
+__global__ void RadixSortUpsweepKernel(
+    Key                     *d_keys,                        ///< [in] Input keys buffer
+    SizeT                   *d_spine,                       ///< [out] Privatized (per block) digit histograms (striped, i.e., 0s counts from each block, then 1s counts from each block, etc.)
+    SizeT                   num_items,                      ///< [in] Total number of input data items
+    int                     current_bit,                    ///< [in] Bit position of current radix digit
+    bool                    use_primary_bit_granularity,    ///< [in] Whether nor not to use the primary policy (or the embedded alternate policy for smaller bit granularity)
+    bool                    first_pass,                     ///< [in] Whether this is the first digit pass
+    GridEvenShare<SizeT>    even_share)                     ///< [in] Descriptor for how to map an even-share of tiles across thread blocks
+{
+
+    // Alternate policy for when fewer bits remain
+    typedef typename BlockRadixSortUpsweepTilesPolicy::AltPolicy AltPolicy;
+
+    // Parameterize two versions of BlockRadixSortUpsweepTiles type for the current configuration
+    typedef BlockRadixSortUpsweepTiles<BlockRadixSortUpsweepTilesPolicy, Key, SizeT>    BlockRadixSortUpsweepTilesT;          // Primary
+    typedef BlockRadixSortUpsweepTiles<AltPolicy, Key, SizeT>                           AltBlockRadixSortUpsweepTilesT;       // Alternate (smaller bit granularity)
+
+    // Shared memory storage
+    __shared__ union
+    {
+        typename BlockRadixSortUpsweepTilesT::TempStorage     pass_storage;
+        typename AltBlockRadixSortUpsweepTilesT::TempStorage  alt_pass_storage;
+    } temp_storage;
+
+    // Initialize even-share descriptor for this thread block
+    even_share.BlockInit();
+
+    // Process input tiles (each of the first RADIX_DIGITS threads will compute a count for that digit)
+    if (use_primary_bit_granularity)
+    {
+        // Primary granularity
+        SizeT bin_count;
+        BlockRadixSortUpsweepTilesT(temp_storage.pass_storage, d_keys, current_bit).ProcessTiles(
+            even_share.block_offset,
+            even_share.block_oob,
+            bin_count);
+
+        // Write out digit counts (striped)
+        if (threadIdx.x < BlockRadixSortUpsweepTilesT::RADIX_DIGITS)
+        {
+            d_spine[(gridDim.x * threadIdx.x) + blockIdx.x] = bin_count;
+        }
+    }
+    else
+    {
+        // Alternate granularity
+        // Process input tiles (each of the first RADIX_DIGITS threads will compute a count for that digit)
+        SizeT bin_count;
+        AltBlockRadixSortUpsweepTilesT(temp_storage.alt_pass_storage, d_keys, current_bit).ProcessTiles(
+            even_share.block_offset,
+            even_share.block_oob,
+            bin_count);
+
+        // Write out digit counts (striped)
+        if (threadIdx.x < AltBlockRadixSortUpsweepTilesT::RADIX_DIGITS)
+        {
+            d_spine[(gridDim.x * threadIdx.x) + blockIdx.x] = bin_count;
+        }
+    }
+}
+
+
+/**
+ * Spine scan kernel entry point (single-block).  Computes an exclusive prefix sum over the privatized digit histograms
+ */
+template <
+    typename    BlockScanTilesPolicy,   ///< Tuning policy for cub::BlockScanTiles abstraction
+    typename    SizeT>                  ///< Integer type used for global array indexing
+__launch_bounds__ (int(BlockScanTilesPolicy::BLOCK_THREADS), 1)
+__global__ void RadixSortScanKernel(
+    SizeT       *d_spine,               ///< [in,out] Privatized (per block) digit histograms (striped, i.e., 0s counts from each block, then 1s counts from each block, etc.)
+    int         num_counts)             ///< [in] Total number of bin-counts
+{
+    // Parameterize the BlockScanTiles type for the current configuration
+    typedef BlockScanTiles<BlockScanTilesPolicy, SizeT*, SizeT*, cub::Sum, SizeT, SizeT> BlockScanTilesT;
+
+    // Shared memory storage
+    __shared__ typename BlockScanTilesT::TempStorage temp_storage;
+
+    // Block scan instance
+    BlockScanTilesT block_scan(temp_storage, d_spine, d_spine, cub::Sum(), SizeT(0)) ;
+
+    // Process full input tiles
+    int block_offset = 0;
+    RunningBlockPrefixOp<SizeT> prefix_op;
+    prefix_op.running_total = 0;
+    while (block_offset < num_counts)
+    {
+        block_scan.ConsumeTile<true, false>(block_offset, prefix_op);
+        block_offset += BlockScanTilesT::TILE_ITEMS;
+    }
+}
+
+
+/**
+ * Downsweep pass kernel entry point (multi-block).  Scatters keys (and values) into corresponding bins for the current digit place.
+ */
+template <
+    typename                BlockRadixSortDownsweepTilesPolicy,   ///< Tuning policy for cub::BlockRadixSortUpsweepTiles abstraction
+    typename                Key,                                ///< Key type
+    typename                Value,                              ///< Value type
+    typename                SizeT>                              ///< Integer type used for global array indexing
+__launch_bounds__ (int(BlockRadixSortDownsweepTilesPolicy::BLOCK_THREADS))
+__global__ void RadixSortDownsweepKernel(
+    Key                     *d_keys_in,                     ///< [in] Input keys ping buffer
+    Key                     *d_keys_out,                    ///< [in] Output keys pong buffer
+    Value                   *d_values_in,                   ///< [in] Input values ping buffer
+    Value                   *d_values_out,                  ///< [in] Output values pong buffer
+    SizeT                   *d_spine,                       ///< [in] Scan of privatized (per block) digit histograms (striped, i.e., 0s counts from each block, then 1s counts from each block, etc.)
+    SizeT                   num_items,                      ///< [in] Total number of input data items
+    int                     current_bit,                    ///< [in] Bit position of current radix digit
+    bool                    use_primary_bit_granularity,    ///< [in] Whether nor not to use the primary policy (or the embedded alternate policy for smaller bit granularity)
+    bool                    first_pass,                     ///< [in] Whether this is the first digit pass
+    bool                    last_pass,                      ///< [in] Whether this is the last digit pass
+    GridEvenShare<SizeT>    even_share)                     ///< [in] Descriptor for how to map an even-share of tiles across thread blocks
+{
+
+    // Alternate policy for when fewer bits remain
+    typedef typename BlockRadixSortDownsweepTilesPolicy::AltPolicy AltPolicy;
+
+    // Parameterize two versions of BlockRadixSortDownsweepTiles type for the current configuration
+    typedef BlockRadixSortDownsweepTiles<BlockRadixSortDownsweepTilesPolicy, Key, Value, SizeT>     BlockRadixSortDownsweepTilesT;
+    typedef BlockRadixSortDownsweepTiles<AltPolicy, Key, Value, SizeT>                            AltBlockRadixSortDownsweepTilesT;
+
+    // Shared memory storage
+    __shared__ union
+    {
+        typename BlockRadixSortDownsweepTilesT::TempStorage       pass_storage;
+        typename AltBlockRadixSortDownsweepTilesT::TempStorage    alt_pass_storage;
+
+    } temp_storage;
+
+    // Initialize even-share descriptor for this thread block
+    even_share.BlockInit();
+
+    if (use_primary_bit_granularity)
+    {
+        // Process input tiles
+        BlockRadixSortDownsweepTilesT(temp_storage.pass_storage, num_items, d_spine, d_keys_in, d_keys_out, d_values_in, d_values_out, current_bit).ProcessTiles(
+            even_share.block_offset,
+            even_share.block_oob);
+    }
+    else
+    {
+        // Process input tiles
+        AltBlockRadixSortDownsweepTilesT(temp_storage.alt_pass_storage, num_items, d_spine, d_keys_in, d_keys_out, d_values_in, d_values_out, current_bit).ProcessTiles(
+            even_share.block_offset,
+            even_share.block_oob);
+    }
+}
+
+
+#endif // DOXYGEN_SHOULD_SKIP_THIS
+
+
+
+
+
+/******************************************************************************
+ * DeviceRadixSort
+ *****************************************************************************/
+
+/**
+ * \brief DeviceRadixSort provides operations for computing a device-wide, parallel radix sort across data items residing within global memory. ![](sorting_logo.png)
+ * \ingroup DeviceModule
+ *
+ * \par Overview
+ * The [<em>radix sorting method</em>](http://en.wikipedia.org/wiki/Radix_sort) arranges
+ * items into ascending order.  It relies upon a positional representation for
+ * keys, i.e., each key is comprised of an ordered sequence of symbols (e.g., digits,
+ * characters, etc.) specified from least-significant to most-significant.  For a
+ * given input sequence of keys and a set of rules specifying a total ordering
+ * of the symbolic alphabet, the radix sorting method produces a lexicographic
+ * ordering of those keys.
+ *
+ * \par
+ * DeviceRadixSort can sort all of the built-in C++ numeric primitive types, e.g.:
+ * <tt>unsigned char</tt>, \p int, \p double, etc.  Although the direct radix sorting
+ * method can only be applied to unsigned integral types, BlockRadixSort
+ * is able to sort signed and floating-point types via simple bit-wise transformations
+ * that ensure lexicographic key ordering.
+ *
+ * \par Usage Considerations
+ * \cdp_class{DeviceRadixSort}
+ *
+ * \par Performance
+ *
+ * \image html lsd_sort_perf.png
+ *
+ */
+struct DeviceRadixSort
+{
+    #ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+
+    /******************************************************************************
+     * Constants and typedefs
+     ******************************************************************************/
+
+    /// Generic structure for encapsulating dispatch properties codified in block policy.
+    struct KernelDispachParams
+    {
+        int                     block_threads;
+        int                     items_per_thread;
+        cudaSharedMemConfig     smem_config;
+        int                     radix_bits;
+        int                     alt_radix_bits;
+        int                     subscription_factor;
+        int                     tile_size;
+
+        template <typename SortBlockPolicy>
+        __host__ __device__ __forceinline__
+        void InitUpsweepPolicy(int subscription_factor = 1)
+        {
+            block_threads               = SortBlockPolicy::BLOCK_THREADS;
+            items_per_thread            = SortBlockPolicy::ITEMS_PER_THREAD;
+            radix_bits                  = SortBlockPolicy::RADIX_BITS;
+            alt_radix_bits              = SortBlockPolicy::AltPolicy::RADIX_BITS;
+            smem_config                 = cudaSharedMemBankSizeFourByte;
+            this->subscription_factor   = subscription_factor;
+            tile_size                   = block_threads * items_per_thread;
+        }
+
+        template <typename ScanBlockPolicy>
+        __host__ __device__ __forceinline__
+        void InitScanPolicy()
+        {
+            block_threads               = ScanBlockPolicy::BLOCK_THREADS;
+            items_per_thread            = ScanBlockPolicy::ITEMS_PER_THREAD;
+            radix_bits                  = 0;
+            alt_radix_bits              = 0;
+            smem_config                 = cudaSharedMemBankSizeFourByte;
+            subscription_factor         = 0;
+            tile_size                   = block_threads * items_per_thread;
+        }
+
+        template <typename SortBlockPolicy>
+        __host__ __device__ __forceinline__
+        void InitDownsweepPolicy(int subscription_factor = 1)
+        {
+            block_threads               = SortBlockPolicy::BLOCK_THREADS;
+            items_per_thread            = SortBlockPolicy::ITEMS_PER_THREAD;
+            radix_bits                  = SortBlockPolicy::RADIX_BITS;
+            alt_radix_bits              = SortBlockPolicy::AltPolicy::RADIX_BITS;
+            smem_config                 = SortBlockPolicy::SMEM_CONFIG;
+            this->subscription_factor   = subscription_factor;
+            tile_size                   = block_threads * items_per_thread;
+        }
+    };
+
+
+
+    /******************************************************************************
+     * Tuning policies
+     ******************************************************************************/
+
+    /// Specializations of tuned policy types for different PTX architectures
+    template <typename Key, typename Value, typename SizeT, int ARCH>
+    struct TunedPolicies;
+
+    /// SM35 tune
+    template <typename Key, typename Value, typename SizeT>
+    struct TunedPolicies<Key, Value, SizeT, 350>
+    {
+        enum {
+            KEYS_ONLY       = (Equals<Value, NullType>::VALUE),
+            SCALE_FACTOR    = (CUB_MAX(sizeof(Key), sizeof(Value)) + 3) / 4,
+            RADIX_BITS      = 5,
+        };
+
+        // UpsweepPolicy
+        typedef BlockRadixSortUpsweepTilesPolicy <64,     CUB_MAX(1, 18 / SCALE_FACTOR), LOAD_LDG, RADIX_BITS> UpsweepPolicyKeys;
+        typedef BlockRadixSortUpsweepTilesPolicy <128,    CUB_MAX(1, 15 / SCALE_FACTOR), LOAD_LDG, RADIX_BITS> UpsweepPolicyPairs;
+        typedef typename If<KEYS_ONLY, UpsweepPolicyKeys, UpsweepPolicyPairs>::Type UpsweepPolicy;
+/*
+        // 4bit
+        typedef BlockRadixSortUpsweepTilesPolicy <128, 15, LOAD_LDG, RADIX_BITS> UpsweepPolicyKeys;
+        typedef BlockRadixSortUpsweepTilesPolicy <256, 13, LOAD_LDG, RADIX_BITS> UpsweepPolicyPairs;
+*/
+        // ScanPolicy
+        typedef BlockScanTilesPolicy <1024, 4, BLOCK_LOAD_VECTORIZE, false, LOAD_DEFAULT, BLOCK_STORE_VECTORIZE, false, BLOCK_SCAN_RAKING_MEMOIZE> ScanPolicy;
+
+        // DownsweepPolicy
+        typedef BlockRadixSortDownsweepTilesPolicy <64,   CUB_MAX(1, 18 / SCALE_FACTOR), BLOCK_LOAD_DIRECT, LOAD_LDG, false, true, BLOCK_SCAN_WARP_SCANS, RADIX_SORT_SCATTER_TWO_PHASE, cudaSharedMemBankSizeEightByte, RADIX_BITS> DownsweepPolicyKeys;
+        typedef BlockRadixSortDownsweepTilesPolicy <128,  CUB_MAX(1, 15 / SCALE_FACTOR), BLOCK_LOAD_DIRECT, LOAD_LDG, false, true, BLOCK_SCAN_WARP_SCANS, RADIX_SORT_SCATTER_TWO_PHASE, cudaSharedMemBankSizeEightByte, RADIX_BITS> DownsweepPolicyPairs;
+        typedef typename If<KEYS_ONLY, DownsweepPolicyKeys, DownsweepPolicyPairs>::Type DownsweepPolicy;
+
+/*
+        // 4bit
+        typedef BlockRadixSortDownsweepTilesPolicy <128, 15, BLOCK_LOAD_DIRECT, LOAD_LDG, false, true, BLOCK_SCAN_WARP_SCANS, RADIX_SORT_SCATTER_TWO_PHASE, cudaSharedMemBankSizeEightByte, RADIX_BITS> DownsweepPolicyKeys;
+        typedef BlockRadixSortDownsweepTilesPolicy <256, 13, BLOCK_LOAD_DIRECT, LOAD_LDG, false, true, BLOCK_SCAN_WARP_SCANS, RADIX_SORT_SCATTER_TWO_PHASE, cudaSharedMemBankSizeEightByte, RADIX_BITS> DownsweepPolicyPairs;
+*/
+        enum { SUBSCRIPTION_FACTOR = 7 };
+    };
+
+
+    /// SM20 tune
+    template <typename Key, typename Value, typename SizeT>
+    struct TunedPolicies<Key, Value, SizeT, 200>
+    {
+        enum {
+            KEYS_ONLY       = (Equals<Value, NullType>::VALUE),
+            SCALE_FACTOR    = (CUB_MAX(sizeof(Key), sizeof(Value)) + 3) / 4,
+            RADIX_BITS      = 5,
+        };
+
+        // UpsweepPolicy
+        typedef BlockRadixSortUpsweepTilesPolicy <64, CUB_MAX(1, 18 / SCALE_FACTOR), LOAD_DEFAULT, RADIX_BITS> UpsweepPolicyKeys;
+        typedef BlockRadixSortUpsweepTilesPolicy <128, CUB_MAX(1, 13 / SCALE_FACTOR), LOAD_DEFAULT, RADIX_BITS> UpsweepPolicyPairs;
+        typedef typename If<KEYS_ONLY, UpsweepPolicyKeys, UpsweepPolicyPairs>::Type UpsweepPolicy;
+
+        // ScanPolicy
+        typedef BlockScanTilesPolicy <512, 4, BLOCK_LOAD_VECTORIZE, false, LOAD_DEFAULT, BLOCK_STORE_VECTORIZE, false, BLOCK_SCAN_RAKING_MEMOIZE> ScanPolicy;
+
+        // DownsweepPolicy
+        typedef BlockRadixSortDownsweepTilesPolicy <64, CUB_MAX(1, 18 / SCALE_FACTOR), BLOCK_LOAD_WARP_TRANSPOSE, LOAD_DEFAULT, false, false, BLOCK_SCAN_WARP_SCANS, RADIX_SORT_SCATTER_TWO_PHASE, cudaSharedMemBankSizeFourByte, RADIX_BITS> DownsweepPolicyKeys;
+        typedef BlockRadixSortDownsweepTilesPolicy <128, CUB_MAX(1, 13 / SCALE_FACTOR), BLOCK_LOAD_WARP_TRANSPOSE, LOAD_DEFAULT, false, false, BLOCK_SCAN_WARP_SCANS, RADIX_SORT_SCATTER_TWO_PHASE, cudaSharedMemBankSizeFourByte, RADIX_BITS> DownsweepPolicyPairs;
+        typedef typename If<KEYS_ONLY, DownsweepPolicyKeys, DownsweepPolicyPairs>::Type DownsweepPolicy;
+
+        enum { SUBSCRIPTION_FACTOR = 3 };
+    };
+
+
+    /// SM10 tune
+    template <typename Key, typename Value, typename SizeT>
+    struct TunedPolicies<Key, Value, SizeT, 100>
+    {
+        enum {
+            RADIX_BITS = 4,
+        };
+
+        // UpsweepPolicy
+        typedef BlockRadixSortUpsweepTilesPolicy <64, 9, LOAD_DEFAULT, RADIX_BITS> UpsweepPolicy;
+
+        // ScanPolicy
+        typedef BlockScanTilesPolicy <256, 4, BLOCK_LOAD_VECTORIZE, false, LOAD_DEFAULT, BLOCK_STORE_VECTORIZE, false, BLOCK_SCAN_RAKING_MEMOIZE> ScanPolicy;
+
+        // DownsweepPolicy
+        typedef BlockRadixSortDownsweepTilesPolicy <64, 9, BLOCK_LOAD_WARP_TRANSPOSE, LOAD_DEFAULT, false, false, BLOCK_SCAN_WARP_SCANS, RADIX_SORT_SCATTER_TWO_PHASE, cudaSharedMemBankSizeFourByte, RADIX_BITS> DownsweepPolicy;
+
+        enum { SUBSCRIPTION_FACTOR = 3 };
+    };
+
+
+
+    /******************************************************************************
+     * Default policy initializer
+     ******************************************************************************/
+
+    /// Tuning policy for the PTX architecture that DeviceRadixSort operations will get dispatched to
+    template <typename Key, typename Value, typename SizeT>
+    struct PtxDefaultPolicies
+    {
+
+        static const int PTX_TUNE_ARCH =   (CUB_PTX_ARCH >= 350) ?
+                                                350 :
+                                                (CUB_PTX_ARCH >= 200) ?
+                                                    200 :
+                                                    100;
+
+        // Tuned policy set for the current PTX compiler pass
+        typedef TunedPolicies<Key, Value, SizeT, PTX_TUNE_ARCH> PtxTunedPolicies;
+
+        // UpsweepPolicy that opaquely derives from the specialization corresponding to the current PTX compiler pass
+        struct UpsweepPolicy : PtxTunedPolicies::UpsweepPolicy {};
+
+        // ScanPolicy that opaquely derives from the specialization corresponding to the current PTX compiler pass
+        struct ScanPolicy : PtxTunedPolicies::ScanPolicy {};
+
+        // DownsweepPolicy that opaquely derives from the specialization corresponding to the current PTX compiler pass
+        struct DownsweepPolicy : PtxTunedPolicies::DownsweepPolicy {};
+
+        // Subscription factor for the current PTX compiler pass
+        enum { SUBSCRIPTION_FACTOR = PtxTunedPolicies::SUBSCRIPTION_FACTOR };
+
+
+        /**
+         * Initialize dispatch params with the policies corresponding to the PTX assembly we will use
+         */
+        static void InitDispatchParams(
+            int                    ptx_version,
+            KernelDispachParams    &upsweep_dispatch_params,
+            KernelDispachParams    &scan_dispatch_params,
+            KernelDispachParams    &downsweep_dispatch_params)
+        {
+            if (ptx_version >= 350)
+            {
+                typedef TunedPolicies<Key, Value, SizeT, 350> TunedPolicies;
+                upsweep_dispatch_params.InitUpsweepPolicy<typename TunedPolicies::UpsweepPolicy>(TunedPolicies::SUBSCRIPTION_FACTOR);
+                scan_dispatch_params.InitScanPolicy<typename TunedPolicies::ScanPolicy>();
+                downsweep_dispatch_params.InitDownsweepPolicy<typename TunedPolicies::DownsweepPolicy>(TunedPolicies::SUBSCRIPTION_FACTOR);
+            }
+            else if (ptx_version >= 200)
+            {
+                typedef TunedPolicies<Key, Value, SizeT, 200> TunedPolicies;
+                upsweep_dispatch_params.InitUpsweepPolicy<typename TunedPolicies::UpsweepPolicy>(TunedPolicies::SUBSCRIPTION_FACTOR);
+                scan_dispatch_params.InitScanPolicy<typename TunedPolicies::ScanPolicy>();
+                downsweep_dispatch_params.InitDownsweepPolicy<typename TunedPolicies::DownsweepPolicy>(TunedPolicies::SUBSCRIPTION_FACTOR);
+            }
+            else
+            {
+                typedef TunedPolicies<Key, Value, SizeT, 100> TunedPolicies;
+                upsweep_dispatch_params.InitUpsweepPolicy<typename TunedPolicies::UpsweepPolicy>(TunedPolicies::SUBSCRIPTION_FACTOR);
+                scan_dispatch_params.InitScanPolicy<typename TunedPolicies::ScanPolicy>();
+                downsweep_dispatch_params.InitDownsweepPolicy<typename TunedPolicies::DownsweepPolicy>(TunedPolicies::SUBSCRIPTION_FACTOR);
+            }
+        }
+    };
+
+
+
+    /******************************************************************************
+     * Utility methods
+     ******************************************************************************/
+
+    /**
+     * Internal dispatch routine for computing a device-wide reduction using a two-stages of kernel invocations.
+     */
+    template <
+        typename            UpsweepKernelPtr,                       ///< Function type of cub::RadixSortUpsweepKernel
+        typename            SpineKernelPtr,                         ///< Function type of cub::SpineScanKernel
+        typename            DownsweepKernelPtr,                     ///< Function type of cub::RadixSortUpsweepKernel
+        typename            Key,                                    ///< Key type
+        typename            Value,                                  ///< Value type
+        typename            SizeT>                                  ///< Integer type used for global array indexing
+    __host__ __device__ __forceinline__
+    static cudaError_t Dispatch(
+        void                *d_temp_storage,                        ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
+        size_t              &temp_storage_bytes,                    ///< [in,out] Size in bytes of \p d_temp_storage allocation.
+        UpsweepKernelPtr    upsweep_kernel,                         ///< [in] Kernel function pointer to parameterization of cub::RadixSortUpsweepKernel
+        SpineKernelPtr      scan_kernel,                            ///< [in] Kernel function pointer to parameterization of cub::SpineScanKernel
+        DownsweepKernelPtr  downsweep_kernel,                       ///< [in] Kernel function pointer to parameterization of cub::RadixSortUpsweepKernel
+        KernelDispachParams &upsweep_dispatch_params,               ///< [in] Dispatch parameters that match the policy that \p upsweep_kernel was compiled for
+        KernelDispachParams &scan_dispatch_params,                  ///< [in] Dispatch parameters that match the policy that \p scan_kernel was compiled for
+        KernelDispachParams &downsweep_dispatch_params,             ///< [in] Dispatch parameters that match the policy that \p downsweep_kernel was compiled for
+        DoubleBuffer<Key>   &d_keys,                                ///< [in,out] Double-buffer whose current buffer contains the unsorted input keys and, upon return, is updated to point to the sorted output keys
+        DoubleBuffer<Value> &d_values,                              ///< [in,out] Double-buffer whose current buffer contains the unsorted input values and, upon return, is updated to point to the sorted output values
+        SizeT               num_items,                              ///< [in] Number of items to reduce
+        int                 begin_bit           = 0,                ///< [in] <b>[optional]</b> The beginning (least-significant) bit index needed for key comparison
+        int                 end_bit             = sizeof(Key) * 8,  ///< [in] <b>[optional]</b> The past-the-end (most-significant) bit index needed for key comparison
+        cudaStream_t        stream              = 0,                ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
+        bool                stream_synchronous  = false)            ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  Default is \p false.
+    {
+#ifndef CUB_RUNTIME_ENABLED
+
+        // Kernel launch not supported from this device
+        return CubDebug(cudaErrorNotSupported );
+
+#else
+
+        cudaError error = cudaSuccess;
+        do
+        {
+            // Get device ordinal
+            int device_ordinal;
+            if (CubDebug(error = cudaGetDevice(&device_ordinal))) break;
+
+            // Get SM count
+            int sm_count;
+            if (CubDebug(error = cudaDeviceGetAttribute (&sm_count, cudaDevAttrMultiProcessorCount, device_ordinal))) break;
+
+            // Get a rough estimate of downsweep_kernel SM occupancy based upon the maximum SM occupancy of the targeted PTX architecture
+            int downsweep_sm_occupancy = CUB_MIN(
+                ArchProps<CUB_PTX_ARCH>::MAX_SM_THREADBLOCKS,
+                ArchProps<CUB_PTX_ARCH>::MAX_SM_THREADS / downsweep_dispatch_params.block_threads);
+            int upsweep_sm_occupancy = downsweep_sm_occupancy;
+
+#ifndef __CUDA_ARCH__
+            // We're on the host, so come up with more accurate estimates of SM occupancy from actual device properties
+            Device device_props;
+            if (CubDebug(error = device_props.Init(device_ordinal))) break;
+
+            if (CubDebug(error = device_props.MaxSmOccupancy(
+                downsweep_sm_occupancy,
+                downsweep_kernel,
+                downsweep_dispatch_params.block_threads))) break;
+
+            if (CubDebug(error = device_props.MaxSmOccupancy(
+                upsweep_sm_occupancy,
+                upsweep_kernel,
+                upsweep_dispatch_params.block_threads))) break;
+#endif
+            // Get device occupancies
+            int downsweep_occupancy = downsweep_sm_occupancy * sm_count;
+
+            // Get even-share work distribution descriptor
+            GridEvenShare<SizeT> even_share;
+            int max_downsweep_grid_size = downsweep_occupancy * downsweep_dispatch_params.subscription_factor;
+            int downsweep_grid_size;
+            even_share.GridInit(num_items, max_downsweep_grid_size, downsweep_dispatch_params.tile_size);
+            downsweep_grid_size = even_share.grid_size;
+
+            // Get number of spine elements (round up to nearest spine scan kernel tile size)
+            int bins            = 1 << downsweep_dispatch_params.radix_bits;
+            int spine_size      = downsweep_grid_size * bins;
+            int spine_tiles     = (spine_size + scan_dispatch_params.tile_size - 1) / scan_dispatch_params.tile_size;
+            spine_size          = spine_tiles * scan_dispatch_params.tile_size;
+
+            int alt_bins            = 1 << downsweep_dispatch_params.alt_radix_bits;
+            int alt_spine_size      = downsweep_grid_size * alt_bins;
+            int alt_spine_tiles     = (alt_spine_size + scan_dispatch_params.tile_size - 1) / scan_dispatch_params.tile_size;
+            alt_spine_size          = alt_spine_tiles * scan_dispatch_params.tile_size;
+
+            // Temporary storage allocation requirements
+            void* allocations[1];
+            size_t allocation_sizes[1] =
+            {
+                spine_size * sizeof(SizeT),    // bytes needed for privatized block digit histograms
+            };
+
+            // Alias temporaries (or set the necessary size of the storage allocation)
+            if (CubDebug(error = AliasTemporaries(d_temp_storage, temp_storage_bytes, allocations, allocation_sizes))) break;
+
+            // Return if the caller is simply requesting the size of the storage allocation
+            if (d_temp_storage == NULL)
+                return cudaSuccess;
+
+            // Privatized per-block digit histograms
+            SizeT *d_spine = (SizeT*) allocations[0];
+
+#ifndef __CUDA_ARCH__
+            // Get current smem bank configuration
+            cudaSharedMemConfig original_smem_config;
+            if (CubDebug(error = cudaDeviceGetSharedMemConfig(&original_smem_config))) break;
+            cudaSharedMemConfig current_smem_config = original_smem_config;
+#endif
+            // Iterate over digit places
+            int current_bit = begin_bit;
+            while (current_bit < end_bit)
+            {
+                // Use primary bit granularity if bits remaining is a whole multiple of bit primary granularity
+                int bits_remaining = end_bit - current_bit;
+                bool use_primary_bit_granularity = (bits_remaining % downsweep_dispatch_params.radix_bits == 0);
+                int radix_bits = (use_primary_bit_granularity) ?
+                    downsweep_dispatch_params.radix_bits :
+                    downsweep_dispatch_params.alt_radix_bits;
+
+#ifndef __CUDA_ARCH__
+                // Update smem config if necessary
+                if (current_smem_config != upsweep_dispatch_params.smem_config)
+                {
+                    if (CubDebug(error = cudaDeviceSetSharedMemConfig(upsweep_dispatch_params.smem_config))) break;
+                    current_smem_config = upsweep_dispatch_params.smem_config;
+                }
+#endif
+
+                // Log upsweep_kernel configuration
+                if (stream_synchronous)
+                    CubLog("Invoking upsweep_kernel<<<%d, %d, 0, %lld>>>(), %d smem config, %d items per thread, %d SM occupancy, selector %d, current bit %d, bit_grain %d\n",
+                    downsweep_grid_size, upsweep_dispatch_params.block_threads, (long long) stream, upsweep_dispatch_params.smem_config, upsweep_dispatch_params.items_per_thread, upsweep_sm_occupancy, d_keys.selector, current_bit, radix_bits);
+
+                // Invoke upsweep_kernel with same grid size as downsweep_kernel
+                upsweep_kernel<<<downsweep_grid_size, upsweep_dispatch_params.block_threads, 0, stream>>>(
+                    d_keys.d_buffers[d_keys.selector],
+                    d_spine,
+                    num_items,
+                    current_bit,
+                    use_primary_bit_granularity,
+                    (current_bit == begin_bit),
+                    even_share);
+
+                // Sync the stream if specified
+                if (stream_synchronous && (CubDebug(error = SyncStream(stream)))) break;
+
+                // Log scan_kernel configuration
+                if (stream_synchronous) CubLog("Invoking scan_kernel<<<%d, %d, 0, %lld>>>(), %d items per thread\n",
+                    1, scan_dispatch_params.block_threads, (long long) stream, scan_dispatch_params.items_per_thread);
+
+                // Invoke scan_kernel
+                scan_kernel<<<1, scan_dispatch_params.block_threads, 0, stream>>>(
+                    d_spine,
+                    (use_primary_bit_granularity) ? spine_size : alt_spine_size);
+
+                // Sync the stream if specified
+                if (stream_synchronous && (CubDebug(error = SyncStream(stream)))) break;
+
+#ifndef __CUDA_ARCH__
+                // Update smem config if necessary
+                if (current_smem_config != downsweep_dispatch_params.smem_config)
+                {
+                    if (CubDebug(error = cudaDeviceSetSharedMemConfig(downsweep_dispatch_params.smem_config))) break;
+                    current_smem_config = downsweep_dispatch_params.smem_config;
+                }
+#endif
+
+                // Log downsweep_kernel configuration
+                if (stream_synchronous) CubLog("Invoking downsweep_kernel<<<%d, %d, 0, %lld>>>(), %d smem config, %d items per thread, %d SM occupancy\n",
+                    downsweep_grid_size, downsweep_dispatch_params.block_threads, (long long) stream, downsweep_dispatch_params.smem_config, downsweep_dispatch_params.items_per_thread, downsweep_sm_occupancy);
+
+                // Invoke downsweep_kernel
+                downsweep_kernel<<<downsweep_grid_size, downsweep_dispatch_params.block_threads, 0, stream>>>(
+                    d_keys.d_buffers[d_keys.selector],
+                    d_keys.d_buffers[d_keys.selector ^ 1],
+                    d_values.d_buffers[d_values.selector],
+                    d_values.d_buffers[d_values.selector ^ 1],
+                    d_spine,
+                    num_items,
+                    current_bit,
+                    use_primary_bit_granularity,
+                    (current_bit == begin_bit),
+                    (current_bit + downsweep_dispatch_params.radix_bits >= end_bit),
+                    even_share);
+
+                // Sync the stream if specified
+                if (stream_synchronous && (CubDebug(error = SyncStream(stream)))) break;
+
+                // Invert selectors
+                d_keys.selector ^= 1;
+                d_values.selector ^= 1;
+
+                // Update current bit position
+                current_bit += radix_bits;
+            }
+
+#ifndef __CUDA_ARCH__
+            // Reset smem config if necessary
+            if (current_smem_config != original_smem_config)
+            {
+                if (CubDebug(error = cudaDeviceSetSharedMemConfig(original_smem_config))) break;
+            }
+#endif
+
+        }
+        while (0);
+
+        return error;
+
+#endif // CUB_RUNTIME_ENABLED
+    }
+
+
+
+    #endif // DOXYGEN_SHOULD_SKIP_THIS
+
+    /******************************************************************************
+     * Interface
+     ******************************************************************************/
+
+
+    /**
+     * \brief Sorts key-value pairs.
+     *
+     * \par
+     * The sorting operation requires a pair of key buffers and a pair of value
+     * buffers.  Each pair is wrapped in a DoubleBuffer structure whose member
+     * DoubleBuffer::Current() references the active buffer.  The currently-active
+     * buffer may be changed by the sorting operation.
+     *
+     * \devicestorage
+     *
+     * \cdp
+     *
+     * \par
+     * The code snippet below illustrates the sorting of a device vector of \p int keys
+     * with associated vector of \p int values.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     * ...
+     *
+     * // Create a set of DoubleBuffers to wrap pairs of device pointers for
+     * // sorting data (keys, values, and equivalently-sized alternate buffers)
+     * int num_items = ...
+     * cub::DoubleBuffer<int> d_keys(d_key_buf, d_key_alt_buf);
+     * cub::DoubleBuffer<int> d_values(d_value_buf, d_value_alt_buf);
+     *
+     * // Determine temporary device storage requirements for sorting operation
+     * void *d_temp_storage = NULL;
+     * size_t temp_storage_bytes = 0;
+     * cub::DeviceRadixSort::SortKeys(d_temp_storage, temp_storage_bytes, d_keys, num_items);
+     *
+     * // Allocate temporary storage for sorting operation
+     * cudaMalloc(&d_temp_storage, temp_storage_bytes);
+     *
+     * // Run sorting operation
+     * cub::DeviceRadixSort::SortKeys(d_temp_storage, temp_storage_bytes, d_keys, num_items);
+     *
+     * // Sorted keys and values are referenced by d_keys.Current() and d_values.Current()
+     *
+     * \endcode
+     *
+     * \tparam Key      <b>[inferred]</b> Key type
+     * \tparam Value    <b>[inferred]</b> Value type
+     */
+    template <
+        typename            Key,
+        typename            Value>
+    __host__ __device__ __forceinline__
+    static cudaError_t SortPairs(
+        void                *d_temp_storage,                        ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
+        size_t              &temp_storage_bytes,                    ///< [in,out] Size in bytes of \p d_temp_storage allocation.
+        DoubleBuffer<Key>   &d_keys,                                ///< [in,out] Double-buffer of keys whose current buffer contains the unsorted input keys and, upon return, is updated to point to the sorted output keys
+        DoubleBuffer<Value> &d_values,                              ///< [in,out] Double-buffer of values whose current buffer contains the unsorted input values and, upon return, is updated to point to the sorted output values
+        int                 num_items,                              ///< [in] Number of items to reduce
+        int                 begin_bit           = 0,                ///< [in] <b>[optional]</b> The first (least-significant) bit index needed for key comparison
+        int                 end_bit             = sizeof(Key) * 8,  ///< [in] <b>[optional]</b> The past-the-end (most-significant) bit index needed for key comparison
+        cudaStream_t        stream              = 0,                ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
+        bool                stream_synchronous  = false)            ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  Default is \p false.
+    {
+        // Type used for array indexing
+        typedef int SizeT;
+
+        // Tuning polices
+        typedef PtxDefaultPolicies<Key, Value, SizeT>           PtxDefaultPolicies; // Wrapper of default kernel policies
+        typedef typename PtxDefaultPolicies::UpsweepPolicy      UpsweepPolicy;      // Upsweep kernel policy
+        typedef typename PtxDefaultPolicies::ScanPolicy         ScanPolicy;         // Scan kernel policy
+        typedef typename PtxDefaultPolicies::DownsweepPolicy    DownsweepPolicy;    // Downsweep kernel policy
+
+        cudaError error = cudaSuccess;
+        do
+        {
+            // Declare dispatch parameters
+            KernelDispachParams upsweep_dispatch_params;
+            KernelDispachParams scan_dispatch_params;
+            KernelDispachParams downsweep_dispatch_params;
+
+#ifdef __CUDA_ARCH__
+            // We're on the device, so initialize the dispatch parameters with the PtxDefaultPolicies directly
+            upsweep_dispatch_params.InitUpsweepPolicy<UpsweepPolicy>(PtxDefaultPolicies::SUBSCRIPTION_FACTOR);
+            scan_dispatch_params.InitScanPolicy<ScanPolicy>();
+            downsweep_dispatch_params.InitDownsweepPolicy<DownsweepPolicy>(PtxDefaultPolicies::SUBSCRIPTION_FACTOR);
+#else
+            // We're on the host, so lookup and initialize the dispatch parameters with the policies that match the device's PTX version
+            int ptx_version;
+            if (CubDebug(error = PtxVersion(ptx_version))) break;
+            PtxDefaultPolicies::InitDispatchParams(
+                ptx_version,
+                upsweep_dispatch_params,
+                scan_dispatch_params,
+                downsweep_dispatch_params);
+#endif
+            // Dispatch
+            if (CubDebug(error = Dispatch(
+                d_temp_storage,
+                temp_storage_bytes,
+                RadixSortUpsweepKernel<UpsweepPolicy, Key, SizeT>,
+                RadixSortScanKernel<ScanPolicy, SizeT>,
+                RadixSortDownsweepKernel<DownsweepPolicy, Key, Value, SizeT>,
+                upsweep_dispatch_params,
+                scan_dispatch_params,
+                downsweep_dispatch_params,
+                d_keys,
+                d_values,
+                num_items,
+                begin_bit,
+                end_bit,
+                stream,
+                stream_synchronous))) break;
+        }
+        while (0);
+
+        return error;
+    }
+
+
+    /**
+     * \brief Sorts keys
+     *
+     * \par
+     * The sorting operation requires a pair of key buffers.  The pair is
+     * wrapped in a DoubleBuffer structure whose member DoubleBuffer::Current()
+     * references the active buffer.  The currently-active buffer may be changed
+     * by the sorting operation.
+     *
+     * \devicestorage
+     *
+     * \cdp
+     *
+     * \par
+     * The code snippet below illustrates the sorting of a device vector of \p int keys.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     * ...
+     *
+     * // Create a set of DoubleBuffers to wrap pairs of device pointers for
+     * // sorting data (keys and equivalently-sized alternate buffer)
+     * int num_items = ...
+     * cub::DoubleBuffer<int> d_keys(d_key_buf, d_key_alt_buf);
+     *
+     * // Determine temporary device storage requirements for sorting operation
+     * void *d_temp_storage = NULL;
+     * size_t temp_storage_bytes = 0;
+     * cub::DeviceRadixSort::SortKeys(d_temp_storage, temp_storage_bytes, d_keys, num_items);
+     *
+     * // Allocate temporary storage for sorting operation
+     * cudaMalloc(&d_temp_storage, temp_storage_bytes);
+     *
+     * // Run sorting operation
+     * cub::DeviceRadixSort::SortKeys(d_temp_storage, temp_storage_bytes, d_keys, num_items);
+     *
+     * // Sorted keys are referenced by d_keys.Current()
+     *
+     * \endcode
+     *
+     * \tparam Key      <b>[inferred]</b> Key type
+     */
+    template <typename Key>
+    __host__ __device__ __forceinline__
+    static cudaError_t SortKeys(
+        void                *d_temp_storage,                        ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
+        size_t              &temp_storage_bytes,                    ///< [in,out] Size in bytes of \p d_temp_storage allocation.
+        DoubleBuffer<Key>   &d_keys,                                ///< [in,out] Double-buffer of keys whose current buffer contains the unsorted input keys and, upon return, is updated to point to the sorted output keys
+        int                 num_items,                              ///< [in] Number of items to reduce
+        int                 begin_bit           = 0,                ///< [in] <b>[optional]</b> The first (least-significant) bit index needed for key comparison
+        int                 end_bit             = sizeof(Key) * 8,  ///< [in] <b>[optional]</b> The past-the-end (most-significant) bit index needed for key comparison
+        cudaStream_t        stream              = 0,                ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
+        bool                stream_synchronous  = false)            ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  Default is \p false.
+    {
+        DoubleBuffer<NullType> d_values;
+        return SortPairs(d_temp_storage, temp_storage_bytes, d_keys, d_values, num_items, begin_bit, end_bit, stream, stream_synchronous);
+    }
+
+};
+
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
+
+
diff --git a/lib/kokkos/TPL/cub/device/device_reduce.cuh b/lib/kokkos/TPL/cub/device/device_reduce.cuh
new file mode 100755
index 0000000000..069af8c1fb
--- /dev/null
+++ b/lib/kokkos/TPL/cub/device/device_reduce.cuh
@@ -0,0 +1,775 @@
+
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ *
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ *
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * cub::DeviceReduce provides operations for computing a device-wide, parallel reduction across data items residing within global memory.
+ */
+
+#pragma once
+
+#include <stdio.h>
+#include <iterator>
+
+#include "block/block_reduce_tiles.cuh"
+#include "../thread/thread_operators.cuh"
+#include "../grid/grid_even_share.cuh"
+#include "../grid/grid_queue.cuh"
+#include "../util_debug.cuh"
+#include "../util_device.cuh"
+#include "../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+
+
+
+
+
+/******************************************************************************
+ * Kernel entry points
+ *****************************************************************************/
+
+/**
+ * Reduction pass kernel entry point (multi-block).  Computes privatized reductions, one per thread block.
+ */
+template <
+    typename                BlockReduceTilesPolicy, ///< Tuning policy for cub::BlockReduceTiles abstraction
+    typename                InputIteratorRA,        ///< Random-access iterator type for input (may be a simple pointer type)
+    typename                OutputIteratorRA,       ///< Random-access iterator type for output (may be a simple pointer type)
+    typename                SizeT,                  ///< Integer type used for global array indexing
+    typename                ReductionOp>            ///< Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+__launch_bounds__ (int(BlockReduceTilesPolicy::BLOCK_THREADS), 1)
+__global__ void ReducePrivatizedKernel(
+    InputIteratorRA         d_in,                   ///< [in] Input data to reduce
+    OutputIteratorRA        d_out,                  ///< [out] Output location for result
+    SizeT                   num_items,              ///< [in] Total number of input data items
+    GridEvenShare<SizeT>    even_share,             ///< [in] Descriptor for how to map an even-share of tiles across thread blocks
+    GridQueue<SizeT>        queue,                  ///< [in] Descriptor for performing dynamic mapping of tile data to thread blocks
+    ReductionOp             reduction_op)           ///< [in] Binary reduction operator
+{
+    // Data type
+    typedef typename std::iterator_traits<InputIteratorRA>::value_type T;
+
+    // Thread block type for reducing input tiles
+    typedef BlockReduceTiles<BlockReduceTilesPolicy, InputIteratorRA, SizeT, ReductionOp> BlockReduceTilesT;
+
+    // Block-wide aggregate
+    T block_aggregate;
+
+    // Shared memory storage
+    __shared__ typename BlockReduceTilesT::TempStorage temp_storage;
+
+    // Consume input tiles
+    BlockReduceTilesT(temp_storage, d_in, reduction_op).ConsumeTiles(
+        num_items,
+        even_share,
+        queue,
+        block_aggregate,
+        Int2Type<BlockReduceTilesPolicy::GRID_MAPPING>());
+
+    // Output result
+    if (threadIdx.x == 0)
+    {
+        d_out[blockIdx.x] = block_aggregate;
+    }
+}
+
+
+/**
+ * Reduction pass kernel entry point (single-block).  Aggregates privatized threadblock reductions from a previous multi-block reduction pass.
+ */
+template <
+    typename                BlockReduceTilesPolicy,  ///< Tuning policy for cub::BlockReduceTiles abstraction
+    typename                InputIteratorRA,        ///< Random-access iterator type for input (may be a simple pointer type)
+    typename                OutputIteratorRA,       ///< Random-access iterator type for output (may be a simple pointer type)
+    typename                SizeT,                  ///< Integer type used for global array indexing
+    typename                ReductionOp>            ///< Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+__launch_bounds__ (int(BlockReduceTilesPolicy::BLOCK_THREADS), 1)
+__global__ void ReduceSingleKernel(
+    InputIteratorRA         d_in,                   ///< [in] Input data to reduce
+    OutputIteratorRA        d_out,                  ///< [out] Output location for result
+    SizeT                   num_items,              ///< [in] Total number of input data items
+    ReductionOp             reduction_op)           ///< [in] Binary reduction operator
+{
+    // Data type
+    typedef typename std::iterator_traits<InputIteratorRA>::value_type T;
+
+    // Thread block type for reducing input tiles
+    typedef BlockReduceTiles<BlockReduceTilesPolicy, InputIteratorRA, SizeT, ReductionOp> BlockReduceTilesT;
+
+    // Block-wide aggregate
+    T block_aggregate;
+
+    // Shared memory storage
+    __shared__ typename BlockReduceTilesT::TempStorage temp_storage;
+
+    // Consume input tiles
+    BlockReduceTilesT(temp_storage, d_in, reduction_op).ConsumeTiles(
+        SizeT(0),
+        SizeT(num_items),
+        block_aggregate);
+
+    // Output result
+    if (threadIdx.x == 0)
+    {
+        d_out[blockIdx.x] = block_aggregate;
+    }
+}
+
+#endif // DOXYGEN_SHOULD_SKIP_THIS
+
+
+/******************************************************************************
+ * DeviceReduce
+ *****************************************************************************/
+
+/**
+ * \brief DeviceReduce provides operations for computing a device-wide, parallel reduction across data items residing within global memory. ![](reduce_logo.png)
+ * \ingroup DeviceModule
+ *
+ * \par Overview
+ * A <a href="http://en.wikipedia.org/wiki/Reduce_(higher-order_function)"><em>reduction</em></a> (or <em>fold</em>)
+ * uses a binary combining operator to compute a single aggregate from a list of input elements.
+ *
+ * \par Usage Considerations
+ * \cdp_class{DeviceReduce}
+ *
+ * \par Performance
+ *
+ * \image html reduction_perf.png
+ *
+ */
+struct DeviceReduce
+{
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+
+    /******************************************************************************
+     * Constants and typedefs
+     ******************************************************************************/
+
+    /// Generic structure for encapsulating dispatch properties codified in block policy.
+    struct KernelDispachParams
+    {
+        int                     block_threads;
+        int                     items_per_thread;
+        int                     vector_load_length;
+        BlockReduceAlgorithm    block_algorithm;
+        PtxLoadModifier         load_modifier;
+        GridMappingStrategy     grid_mapping;
+        int                     subscription_factor;
+        int                     tile_size;
+
+        template <typename BlockPolicy>
+        __host__ __device__ __forceinline__
+        void Init(int subscription_factor = 1)
+        {
+            block_threads               = BlockPolicy::BLOCK_THREADS;
+            items_per_thread            = BlockPolicy::ITEMS_PER_THREAD;
+            vector_load_length          = BlockPolicy::VECTOR_LOAD_LENGTH;
+            block_algorithm             = BlockPolicy::BLOCK_ALGORITHM;
+            load_modifier               = BlockPolicy::LOAD_MODIFIER;
+            grid_mapping                = BlockPolicy::GRID_MAPPING;
+            this->subscription_factor   = subscription_factor;
+            tile_size                   = block_threads * items_per_thread;
+        }
+
+        __host__ __device__ __forceinline__
+        void Print()
+        {
+            printf("%d threads, %d per thread, %d veclen, %d algo, %d loadmod, %d mapping, %d subscription",
+                block_threads,
+                items_per_thread,
+                vector_load_length,
+                block_algorithm,
+                load_modifier,
+                grid_mapping,
+                subscription_factor);
+        }
+
+    };
+
+
+    /******************************************************************************
+     * Tuning policies
+     ******************************************************************************/
+
+    /// Specializations of tuned policy types for different PTX architectures
+    template <
+        typename    T,
+        typename    SizeT,
+        int         ARCH>
+    struct TunedPolicies;
+
+    /// SM35 tune
+    template <typename T, typename SizeT>
+    struct TunedPolicies<T, SizeT, 350>
+    {
+        // PrivatizedPolicy (1B): GTX Titan: 206.0 GB/s @ 192M 1B items
+        typedef BlockReduceTilesPolicy<128, 12,  1, BLOCK_REDUCE_RAKING, LOAD_LDG, GRID_MAPPING_DYNAMIC>                PrivatizedPolicy1B;
+
+        // PrivatizedPolicy (4B): GTX Titan: 254.2 GB/s @ 48M 4B items
+        typedef BlockReduceTilesPolicy<512, 20,  1, BLOCK_REDUCE_RAKING, LOAD_DEFAULT, GRID_MAPPING_EVEN_SHARE>         PrivatizedPolicy4B;
+
+        // PrivatizedPolicy
+        typedef typename If<(sizeof(T) < 4),
+            PrivatizedPolicy1B,
+            PrivatizedPolicy4B>::Type PrivatizedPolicy;
+
+        // SinglePolicy
+        typedef BlockReduceTilesPolicy<256, 8, 1, BLOCK_REDUCE_WARP_REDUCTIONS, LOAD_DEFAULT, GRID_MAPPING_EVEN_SHARE>  SinglePolicy;
+
+        enum { SUBSCRIPTION_FACTOR = 7 };
+
+    };
+
+    /// SM30 tune
+    template <typename T, typename SizeT>
+    struct TunedPolicies<T, SizeT, 300>
+    {
+        // PrivatizedPolicy: GTX670: 154.0 @ 48M 32-bit T
+        typedef BlockReduceTilesPolicy<256, 2,  1, BLOCK_REDUCE_WARP_REDUCTIONS,  LOAD_DEFAULT, GRID_MAPPING_EVEN_SHARE>    PrivatizedPolicy;
+
+        // SinglePolicy
+        typedef BlockReduceTilesPolicy<256, 24, 4, BLOCK_REDUCE_WARP_REDUCTIONS,  LOAD_DEFAULT, GRID_MAPPING_EVEN_SHARE>    SinglePolicy;
+
+        enum { SUBSCRIPTION_FACTOR = 1 };
+    };
+
+    /// SM20 tune
+    template <typename T, typename SizeT>
+    struct TunedPolicies<T, SizeT, 200>
+    {
+        // PrivatizedPolicy (1B): GTX 580: 158.1 GB/s @ 192M 1B items
+        typedef BlockReduceTilesPolicy<192, 24,  4, BLOCK_REDUCE_RAKING, LOAD_DEFAULT, GRID_MAPPING_EVEN_SHARE>            PrivatizedPolicy1B;
+
+        // PrivatizedPolicy (4B): GTX 580: 178.9 GB/s @ 48M 4B items
+        typedef BlockReduceTilesPolicy<128, 8,  4, BLOCK_REDUCE_RAKING, LOAD_DEFAULT, GRID_MAPPING_DYNAMIC>                PrivatizedPolicy4B;
+
+        // PrivatizedPolicy
+        typedef typename If<(sizeof(T) < 4),
+            PrivatizedPolicy1B,
+            PrivatizedPolicy4B>::Type PrivatizedPolicy;
+
+        // SinglePolicy
+        typedef BlockReduceTilesPolicy<192, 7,  1, BLOCK_REDUCE_RAKING, LOAD_DEFAULT, GRID_MAPPING_EVEN_SHARE>             SinglePolicy;
+
+        enum { SUBSCRIPTION_FACTOR = 2 };
+    };
+
+    /// SM13 tune
+    template <typename T, typename SizeT>
+    struct TunedPolicies<T, SizeT, 130>
+    {
+        // PrivatizedPolicy
+        typedef BlockReduceTilesPolicy<128, 8,  2,  BLOCK_REDUCE_RAKING, LOAD_DEFAULT, GRID_MAPPING_EVEN_SHARE>            PrivatizedPolicy;
+
+        // SinglePolicy
+        typedef BlockReduceTilesPolicy<32,  4,  4,  BLOCK_REDUCE_RAKING, LOAD_DEFAULT, GRID_MAPPING_EVEN_SHARE>            SinglePolicy;
+
+        enum { SUBSCRIPTION_FACTOR = 1 };
+    };
+
+    /// SM10 tune
+    template <typename T, typename SizeT>
+    struct TunedPolicies<T, SizeT, 100>
+    {
+        // PrivatizedPolicy
+        typedef BlockReduceTilesPolicy<128, 8,  2,  BLOCK_REDUCE_RAKING, LOAD_DEFAULT, GRID_MAPPING_EVEN_SHARE>            PrivatizedPolicy;
+
+        // SinglePolicy
+        typedef BlockReduceTilesPolicy<32,  4,  4,  BLOCK_REDUCE_RAKING, LOAD_DEFAULT, GRID_MAPPING_EVEN_SHARE>            SinglePolicy;
+
+        enum { SUBSCRIPTION_FACTOR = 1 };
+    };
+
+
+
+    /******************************************************************************
+     * Default policy initializer
+     ******************************************************************************/
+
+    /// Tuning policy for the PTX architecture that DeviceReduce operations will get dispatched to
+    template <typename T, typename SizeT>
+    struct PtxDefaultPolicies
+    {
+        static const int PTX_TUNE_ARCH =   (CUB_PTX_ARCH >= 350) ?
+                                                350 :
+                                                (CUB_PTX_ARCH >= 300) ?
+                                                    300 :
+                                                    (CUB_PTX_ARCH >= 200) ?
+                                                        200 :
+                                                        (CUB_PTX_ARCH >= 130) ?
+                                                            130 :
+                                                            100;
+
+        // Tuned policy set for the current PTX compiler pass
+        typedef TunedPolicies<T, SizeT, PTX_TUNE_ARCH> PtxTunedPolicies;
+
+        // Subscription factor for the current PTX compiler pass
+        static const int SUBSCRIPTION_FACTOR = PtxTunedPolicies::SUBSCRIPTION_FACTOR;
+
+        // PrivatizedPolicy that opaquely derives from the specialization corresponding to the current PTX compiler pass
+        struct PrivatizedPolicy : PtxTunedPolicies::PrivatizedPolicy {};
+
+        // SinglePolicy that opaquely derives from the specialization corresponding to the current PTX compiler pass
+        struct SinglePolicy : PtxTunedPolicies::SinglePolicy {};
+
+
+        /**
+         * Initialize dispatch params with the policies corresponding to the PTX assembly we will use
+         */
+        static void InitDispatchParams(
+            int                    ptx_version,
+            KernelDispachParams    &privatized_dispatch_params,
+            KernelDispachParams    &single_dispatch_params)
+        {
+            if (ptx_version >= 350)
+            {
+                typedef TunedPolicies<T, SizeT, 350> TunedPolicies;
+                privatized_dispatch_params.Init<typename TunedPolicies::PrivatizedPolicy>(TunedPolicies::SUBSCRIPTION_FACTOR);
+                single_dispatch_params.Init<typename TunedPolicies::SinglePolicy >();
+            }
+            else if (ptx_version >= 300)
+            {
+                typedef TunedPolicies<T, SizeT, 300> TunedPolicies;
+                privatized_dispatch_params.Init<typename TunedPolicies::PrivatizedPolicy>(TunedPolicies::SUBSCRIPTION_FACTOR);
+                single_dispatch_params.Init<typename TunedPolicies::SinglePolicy >();
+            }
+            else if (ptx_version >= 200)
+            {
+                typedef TunedPolicies<T, SizeT, 200> TunedPolicies;
+                privatized_dispatch_params.Init<typename TunedPolicies::PrivatizedPolicy>(TunedPolicies::SUBSCRIPTION_FACTOR);
+                single_dispatch_params.Init<typename TunedPolicies::SinglePolicy >();
+            }
+            else if (ptx_version >= 130)
+            {
+                typedef TunedPolicies<T, SizeT, 130> TunedPolicies;
+                privatized_dispatch_params.Init<typename TunedPolicies::PrivatizedPolicy>(TunedPolicies::SUBSCRIPTION_FACTOR);
+                single_dispatch_params.Init<typename TunedPolicies::SinglePolicy >();
+            }
+            else
+            {
+                typedef TunedPolicies<T, SizeT, 100> TunedPolicies;
+                privatized_dispatch_params.Init<typename TunedPolicies::PrivatizedPolicy>(TunedPolicies::SUBSCRIPTION_FACTOR);
+                single_dispatch_params.Init<typename TunedPolicies::SinglePolicy >();
+            }
+        }
+    };
+
+
+
+    /******************************************************************************
+     * Utility methods
+     ******************************************************************************/
+
+    /**
+     * Internal dispatch routine for computing a device-wide reduction using a two-stages of kernel invocations.
+     */
+    template <
+        typename                    ReducePrivatizedKernelPtr,          ///< Function type of cub::ReducePrivatizedKernel
+        typename                    ReduceSingleKernelPtr,              ///< Function type of cub::ReduceSingleKernel
+        typename                    ResetDrainKernelPtr,                ///< Function type of cub::ResetDrainKernel
+        typename                    InputIteratorRA,                    ///< Random-access iterator type for input (may be a simple pointer type)
+        typename                    OutputIteratorRA,                   ///< Random-access iterator type for output (may be a simple pointer type)
+        typename                    SizeT,                              ///< Integer type used for global array indexing
+        typename                    ReductionOp>                        ///< Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+    __host__ __device__ __forceinline__
+    static cudaError_t Dispatch(
+        void                        *d_temp_storage,                    ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
+        size_t                      &temp_storage_bytes,                ///< [in,out] Size in bytes of \p d_temp_storage allocation.
+        ReducePrivatizedKernelPtr   privatized_kernel,                  ///< [in] Kernel function pointer to parameterization of cub::ReducePrivatizedKernel
+        ReduceSingleKernelPtr       single_kernel,                      ///< [in] Kernel function pointer to parameterization of cub::ReduceSingleKernel
+        ResetDrainKernelPtr         prepare_drain_kernel,               ///< [in] Kernel function pointer to parameterization of cub::ResetDrainKernel
+        KernelDispachParams         &privatized_dispatch_params,        ///< [in] Dispatch parameters that match the policy that \p privatized_kernel_ptr was compiled for
+        KernelDispachParams         &single_dispatch_params,            ///< [in] Dispatch parameters that match the policy that \p single_kernel was compiled for
+        InputIteratorRA             d_in,                               ///< [in] Input data to reduce
+        OutputIteratorRA            d_out,                              ///< [out] Output location for result
+        SizeT                       num_items,                          ///< [in] Number of items to reduce
+        ReductionOp                 reduction_op,                       ///< [in] Binary reduction operator
+        cudaStream_t                stream              = 0,            ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
+        bool                        stream_synchronous  = false)        ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  Default is \p false.
+    {
+#ifndef CUB_RUNTIME_ENABLED
+
+        // Kernel launch not supported from this device
+        return CubDebug(cudaErrorNotSupported );
+
+#else
+
+        // Data type of input iterator
+        typedef typename std::iterator_traits<InputIteratorRA>::value_type T;
+
+        cudaError error = cudaSuccess;
+        do
+        {
+            if ((privatized_kernel == NULL) || (num_items <= (single_dispatch_params.tile_size)))
+            {
+                // Dispatch a single-block reduction kernel
+
+                // Return if the caller is simply requesting the size of the storage allocation
+                if (d_temp_storage == NULL)
+                {
+                    temp_storage_bytes = 1;
+                    return cudaSuccess;
+                }
+
+                // Log single_kernel configuration
+                if (stream_synchronous) CubLog("Invoking ReduceSingle<<<1, %d, 0, %lld>>>(), %d items per thread\n",
+                    single_dispatch_params.block_threads, (long long) stream, single_dispatch_params.items_per_thread);
+
+                // Invoke single_kernel
+                single_kernel<<<1, single_dispatch_params.block_threads>>>(
+                    d_in,
+                    d_out,
+                    num_items,
+                    reduction_op);
+
+                // Sync the stream if specified
+                if (stream_synchronous && (CubDebug(error = SyncStream(stream)))) break;
+
+            }
+            else
+            {
+                // Dispatch two kernels: a multi-block kernel to compute
+                // privatized per-block reductions, and then a single-block
+                // to reduce those
+
+                // Get device ordinal
+                int device_ordinal;
+                if (CubDebug(error = cudaGetDevice(&device_ordinal))) break;
+
+                // Get SM count
+                int sm_count;
+                if (CubDebug(error = cudaDeviceGetAttribute (&sm_count, cudaDevAttrMultiProcessorCount, device_ordinal))) break;
+
+                // Get a rough estimate of privatized_kernel SM occupancy based upon the maximum SM occupancy of the targeted PTX architecture
+                int privatized_sm_occupancy = CUB_MIN(
+                    ArchProps<CUB_PTX_ARCH>::MAX_SM_THREADBLOCKS,
+                    ArchProps<CUB_PTX_ARCH>::MAX_SM_THREADS / privatized_dispatch_params.block_threads);
+
+#ifndef __CUDA_ARCH__
+                // We're on the host, so come up with a more accurate estimate of privatized_kernel SM occupancy from actual device properties
+                Device device_props;
+                if (CubDebug(error = device_props.Init(device_ordinal))) break;
+
+                if (CubDebug(error = device_props.MaxSmOccupancy(
+                    privatized_sm_occupancy,
+                    privatized_kernel,
+                    privatized_dispatch_params.block_threads))) break;
+#endif
+
+                // Get device occupancy for privatized_kernel
+                int privatized_occupancy = privatized_sm_occupancy * sm_count;
+
+                // Even-share work distribution
+                GridEvenShare<SizeT> even_share;
+
+                // Get grid size for privatized_kernel
+                int privatized_grid_size;
+                switch (privatized_dispatch_params.grid_mapping)
+                {
+                case GRID_MAPPING_EVEN_SHARE:
+
+                    // Work is distributed evenly
+                    even_share.GridInit(
+                        num_items,
+                        privatized_occupancy * privatized_dispatch_params.subscription_factor,
+                        privatized_dispatch_params.tile_size);
+                    privatized_grid_size = even_share.grid_size;
+                    break;
+
+                case GRID_MAPPING_DYNAMIC:
+
+                    // Work is distributed dynamically
+                    int num_tiles = (num_items + privatized_dispatch_params.tile_size - 1) / privatized_dispatch_params.tile_size;
+                    privatized_grid_size   = (num_tiles < privatized_occupancy) ?
+                        num_tiles :                 // Not enough to fill the device with threadblocks
+                        privatized_occupancy;      // Fill the device with threadblocks
+                    break;
+                };
+
+                // Temporary storage allocation requirements
+                void* allocations[2];
+                size_t allocation_sizes[2] =
+                {
+                    privatized_grid_size * sizeof(T),      // bytes needed for privatized block reductions
+                    GridQueue<int>::AllocationSize()        // bytes needed for grid queue descriptor
+                };
+
+                // Alias temporaries (or set the necessary size of the storage allocation)
+                if (CubDebug(error = AliasTemporaries(d_temp_storage, temp_storage_bytes, allocations, allocation_sizes))) break;
+
+                // Return if the caller is simply requesting the size of the storage allocation
+                if (d_temp_storage == NULL)
+                    return cudaSuccess;
+
+                // Privatized per-block reductions
+                T *d_block_reductions = (T*) allocations[0];
+
+                // Grid queue descriptor
+                GridQueue<SizeT> queue(allocations[1]);
+
+                // Prepare the dynamic queue descriptor if necessary
+                if (privatized_dispatch_params.grid_mapping == GRID_MAPPING_DYNAMIC)
+                {
+                    // Prepare queue using a kernel so we know it gets prepared once per operation
+                    if (stream_synchronous) CubLog("Invoking prepare_drain_kernel<<<1, 1, 0, %lld>>>()\n", (long long) stream);
+
+                    // Invoke prepare_drain_kernel
+                    prepare_drain_kernel<<<1, 1, 0, stream>>>(queue, num_items);
+
+                    // Sync the stream if specified
+                    if (stream_synchronous && (CubDebug(error = SyncStream(stream)))) break;
+                }
+
+                // Log privatized_kernel configuration
+                if (stream_synchronous) CubLog("Invoking privatized_kernel<<<%d, %d, 0, %lld>>>(), %d items per thread, %d SM occupancy\n",
+                    privatized_grid_size, privatized_dispatch_params.block_threads, (long long) stream, privatized_dispatch_params.items_per_thread, privatized_sm_occupancy);
+
+                // Invoke privatized_kernel
+                privatized_kernel<<<privatized_grid_size, privatized_dispatch_params.block_threads, 0, stream>>>(
+                    d_in,
+                    d_block_reductions,
+                    num_items,
+                    even_share,
+                    queue,
+                    reduction_op);
+
+                // Sync the stream if specified
+                if (stream_synchronous && (CubDebug(error = SyncStream(stream)))) break;
+
+                // Log single_kernel configuration
+                if (stream_synchronous) CubLog("Invoking single_kernel<<<%d, %d, 0, %lld>>>(), %d items per thread\n",
+                    1, single_dispatch_params.block_threads, (long long) stream, single_dispatch_params.items_per_thread);
+
+                // Invoke single_kernel
+                single_kernel<<<1, single_dispatch_params.block_threads, 0, stream>>>(
+                    d_block_reductions,
+                    d_out,
+                    privatized_grid_size,
+                    reduction_op);
+
+                // Sync the stream if specified
+                if (stream_synchronous && (CubDebug(error = SyncStream(stream)))) break;
+            }
+        }
+        while (0);
+
+        return error;
+
+#endif // CUB_RUNTIME_ENABLED
+    }
+
+
+
+#endif // DOXYGEN_SHOULD_SKIP_THIS
+
+    /******************************************************************************
+     * Interface
+     ******************************************************************************/
+
+    /**
+     * \brief Computes a device-wide reduction using the specified binary \p reduction_op functor.
+     *
+     * \par
+     * Does not support non-commutative reduction operators.
+     *
+     * \devicestorage
+     *
+     * \cdp
+     *
+     * \iterator
+     *
+     * \par
+     * The code snippet below illustrates the max reduction of a device vector of \p int items.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     * ...
+     *
+     * // Declare and initialize device pointers for input and output
+     * int *d_reduce_input, *d_aggregate;
+     * int num_items = ...
+     * ...
+     *
+     * // Determine temporary device storage requirements for reduction
+     * void *d_temp_storage = NULL;
+     * size_t temp_storage_bytes = 0;
+     * cub::DeviceReduce::Reduce(d_temp_storage, temp_storage_bytes, d_reduce_input, d_aggregate, num_items, cub::Max());
+     *
+     * // Allocate temporary storage for reduction
+     * cudaMalloc(&d_temp_storage, temp_storage_bytes);
+     *
+     * // Run reduction (max)
+     * cub::DeviceReduce::Reduce(d_temp_storage, temp_storage_bytes, d_reduce_input, d_aggregate, num_items, cub::Max());
+     *
+     * \endcode
+     *
+     * \tparam InputIteratorRA      <b>[inferred]</b> Random-access iterator type for input (may be a simple pointer type)
+     * \tparam OutputIteratorRA     <b>[inferred]</b> Random-access iterator type for output (may be a simple pointer type)
+     * \tparam ReductionOp          <b>[inferred]</b> Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     */
+    template <
+        typename                    InputIteratorRA,
+        typename                    OutputIteratorRA,
+        typename                    ReductionOp>
+    __host__ __device__ __forceinline__
+    static cudaError_t Reduce(
+        void                        *d_temp_storage,                    ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
+        size_t                      &temp_storage_bytes,                ///< [in,out] Size in bytes of \p d_temp_storage allocation.
+        InputIteratorRA             d_in,                               ///< [in] Input data to reduce
+        OutputIteratorRA            d_out,                              ///< [out] Output location for result
+        int                         num_items,                          ///< [in] Number of items to reduce
+        ReductionOp                 reduction_op,                       ///< [in] Binary reduction operator
+        cudaStream_t                stream              = 0,            ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
+        bool                        stream_synchronous  = false)        ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  Default is \p false.
+    {
+        // Type used for array indexing
+        typedef int SizeT;
+
+        // Data type of input iterator
+        typedef typename std::iterator_traits<InputIteratorRA>::value_type T;
+
+        // Tuning polices
+        typedef PtxDefaultPolicies<T, SizeT>                    PtxDefaultPolicies;     // Wrapper of default kernel policies
+        typedef typename PtxDefaultPolicies::PrivatizedPolicy   PrivatizedPolicy;       // Multi-block kernel policy
+        typedef typename PtxDefaultPolicies::SinglePolicy       SinglePolicy;           // Single-block kernel policy
+
+        cudaError error = cudaSuccess;
+        do
+        {
+            // Declare dispatch parameters
+            KernelDispachParams privatized_dispatch_params;
+            KernelDispachParams single_dispatch_params;
+
+#ifdef __CUDA_ARCH__
+            // We're on the device, so initialize the dispatch parameters with the PtxDefaultPolicies directly
+            privatized_dispatch_params.Init<PrivatizedPolicy>(PtxDefaultPolicies::SUBSCRIPTION_FACTOR);
+            single_dispatch_params.Init<SinglePolicy>();
+#else
+            // We're on the host, so lookup and initialize the dispatch parameters with the policies that match the device's PTX version
+            int ptx_version;
+            if (CubDebug(error = PtxVersion(ptx_version))) break;
+            PtxDefaultPolicies::InitDispatchParams(ptx_version, privatized_dispatch_params, single_dispatch_params);
+#endif
+
+            // Dispatch
+            if (CubDebug(error = Dispatch(
+                d_temp_storage,
+                temp_storage_bytes,
+                ReducePrivatizedKernel<PrivatizedPolicy, InputIteratorRA, T*, SizeT, ReductionOp>,
+                ReduceSingleKernel<SinglePolicy, T*, OutputIteratorRA, SizeT, ReductionOp>,
+                ResetDrainKernel<SizeT>,
+                privatized_dispatch_params,
+                single_dispatch_params,
+                d_in,
+                d_out,
+                num_items,
+                reduction_op,
+                stream,
+                stream_synchronous))) break;
+        }
+        while (0);
+
+        return error;
+    }
+
+
+    /**
+     * \brief Computes a device-wide sum using the addition ('+') operator.
+     *
+     * \par
+     * Does not support non-commutative reduction operators.
+     *
+     * \devicestorage
+     *
+     * \cdp
+     *
+     * \iterator
+     *
+     * \par
+     * The code snippet below illustrates the sum reduction of a device vector of \p int items.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     * ...
+     *
+     * // Declare and initialize device pointers for input and output
+     * int *d_reduce_input, *d_aggregate;
+     * int num_items = ...
+     * ...
+     *
+     * // Determine temporary device storage requirements for summation
+     * void *d_temp_storage = NULL;
+     * size_t temp_storage_bytes = 0;
+     * cub::DeviceReduce::Sum(d_temp_storage, temp_storage_bytes, d_reduce_input, d_aggregate, num_items);
+     *
+     * // Allocate temporary storage for summation
+     * cudaMalloc(&d_temp_storage, temp_storage_bytes);
+     *
+     * // Run reduction summation
+     * cub::DeviceReduce::Sum(d_temp_storage, temp_storage_bytes, d_reduce_input, d_aggregate, num_items);
+     *
+     * \endcode
+     *
+     * \tparam InputIteratorRA      <b>[inferred]</b> Random-access iterator type for input (may be a simple pointer type)
+     * \tparam OutputIteratorRA     <b>[inferred]</b> Random-access iterator type for output (may be a simple pointer type)
+     */
+    template <
+        typename                    InputIteratorRA,
+        typename                    OutputIteratorRA>
+    __host__ __device__ __forceinline__
+    static cudaError_t Sum(
+        void                        *d_temp_storage,                    ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
+        size_t                      &temp_storage_bytes,                ///< [in,out] Size in bytes of \p d_temp_storage allocation.
+        InputIteratorRA             d_in,                               ///< [in] Input data to reduce
+        OutputIteratorRA            d_out,                              ///< [out] Output location for result
+        int                         num_items,                          ///< [in] Number of items to reduce
+        cudaStream_t                stream              = 0,            ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
+        bool                        stream_synchronous  = false)        ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  Default is \p false.
+    {
+        return Reduce(d_temp_storage, temp_storage_bytes, d_in, d_out, num_items, cub::Sum(), stream, stream_synchronous);
+    }
+
+
+};
+
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
+
+
diff --git a/lib/kokkos/TPL/cub/device/device_reduce_by_key.cuh b/lib/kokkos/TPL/cub/device/device_reduce_by_key.cuh
new file mode 100755
index 0000000000..f05f751545
--- /dev/null
+++ b/lib/kokkos/TPL/cub/device/device_reduce_by_key.cuh
@@ -0,0 +1,633 @@
+
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ *
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ *
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * cub::DeviceReduceByKey provides operations for computing a device-wide, parallel prefix scan across data items residing within global memory.
+ */
+
+#pragma once
+
+#include <stdio.h>
+#include <iterator>
+
+#include "block/block_reduce_by_key_tiles.cuh"
+#include "device_scan.cuh"
+#include "../thread/thread_operators.cuh"
+#include "../grid/grid_queue.cuh"
+#include "../util_iterator.cuh"
+#include "../util_debug.cuh"
+#include "../util_device.cuh"
+#include "../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+/******************************************************************************
+ * Kernel entry points
+ *****************************************************************************/
+
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+
+/**
+ * Reduce-by-key kernel entry point (multi-block)
+ */
+template <
+    typename    BlockReduceByKeyilesPolicy,    ///< Tuning policy for cub::BlockReduceByKeyiles abstraction
+    typename    InputIteratorRA,                ///< Random-access iterator type for input (may be a simple pointer type)
+    typename    OutputIteratorRA,               ///< Random-access iterator type for output (may be a simple pointer type)
+    typename    T,                              ///< The scan data type
+    typename    ReductionOp,                    ///< Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+    typename    Identity,                       ///< Identity value type (cub::NullType for inclusive scans)
+    typename    SizeT>                          ///< Integer type used for global array indexing
+__launch_bounds__ (int(BlockSweepScanPolicy::BLOCK_THREADS))
+__global__ void MultiBlockScanKernel(
+    InputIteratorRA             d_in,           ///< Input data
+    OutputIteratorRA            d_out,          ///< Output data
+    ScanTileDescriptor<T> *d_tile_status, ///< Global list of tile status
+    ReductionOp                 reduction_op,   ///< Binary scan operator
+    Identity                    identity,       ///< Identity element
+    SizeT                       num_items,      ///< Total number of scan items for the entire problem
+    GridQueue<int>              queue)          ///< Descriptor for performing dynamic mapping of tile data to thread blocks
+{
+    enum
+    {
+        TILE_STATUS_PADDING = PtxArchProps::WARP_THREADS,
+    };
+
+    // Thread block type for scanning input tiles
+    typedef BlockSweepScan<
+        BlockSweepScanPolicy,
+        InputIteratorRA,
+        OutputIteratorRA,
+        ReductionOp,
+        Identity,
+        SizeT> BlockSweepScanT;
+
+    // Shared memory for BlockSweepScan
+    __shared__ typename BlockSweepScanT::TempStorage temp_storage;
+
+    // Process tiles
+    BlockSweepScanT(temp_storage, d_in, d_out, reduction_op, identity).ConsumeTiles(
+        num_items,
+        queue,
+        d_tile_status + TILE_STATUS_PADDING);
+}
+
+
+#endif // DOXYGEN_SHOULD_SKIP_THIS
+
+
+
+/******************************************************************************
+ * DeviceReduceByKey
+ *****************************************************************************/
+
+/**
+ * \addtogroup DeviceModule
+ * @{
+ */
+
+/**
+ * \brief DeviceReduceByKey provides operations for computing a device-wide, parallel prefix scan across data items residing within global memory. ![](scan_logo.png)
+ */
+struct DeviceReduceByKey
+{
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+    /******************************************************************************
+     * Constants and typedefs
+     ******************************************************************************/
+
+    /// Generic structure for encapsulating dispatch properties.  Mirrors the constants within BlockSweepScanPolicy.
+    struct KernelDispachParams
+    {
+        // Policy fields
+        int                     block_threads;
+        int                     items_per_thread;
+        BlockLoadAlgorithm      load_policy;
+        BlockStoreAlgorithm     store_policy;
+        BlockScanAlgorithm      scan_algorithm;
+
+        // Other misc
+        int                     tile_size;
+
+        template <typename BlockSweepScanPolicy>
+        __host__ __device__ __forceinline__
+        void Init()
+        {
+            block_threads               = BlockSweepScanPolicy::BLOCK_THREADS;
+            items_per_thread            = BlockSweepScanPolicy::ITEMS_PER_THREAD;
+            load_policy                 = BlockSweepScanPolicy::LOAD_ALGORITHM;
+            store_policy                = BlockSweepScanPolicy::STORE_ALGORITHM;
+            scan_algorithm              = BlockSweepScanPolicy::SCAN_ALGORITHM;
+
+            tile_size                   = block_threads * items_per_thread;
+        }
+
+        __host__ __device__ __forceinline__
+        void Print()
+        {
+            printf("%d, %d, %d, %d, %d",
+                block_threads,
+                items_per_thread,
+                load_policy,
+                store_policy,
+                scan_algorithm);
+        }
+
+    };
+
+
+    /******************************************************************************
+     * Tuning policies
+     ******************************************************************************/
+
+
+    /// Specializations of tuned policy types for different PTX architectures
+    template <
+        typename    T,
+        typename    SizeT,
+        int         ARCH>
+    struct TunedPolicies;
+
+    /// SM35 tune
+    template <typename T, typename SizeT>
+    struct TunedPolicies<T, SizeT, 350>
+    {
+        typedef BlockSweepScanPolicy<128, 16,  BLOCK_LOAD_DIRECT, false, LOAD_LDG, BLOCK_STORE_WARP_TRANSPOSE, true, BLOCK_SCAN_RAKING_MEMOIZE> MultiBlockPolicy;
+    };
+
+    /// SM30 tune
+    template <typename T, typename SizeT>
+    struct TunedPolicies<T, SizeT, 300>
+    {
+        typedef BlockSweepScanPolicy<256, 9,  BLOCK_LOAD_WARP_TRANSPOSE, false, LOAD_DEFAULT, BLOCK_STORE_WARP_TRANSPOSE, false, BLOCK_SCAN_RAKING_MEMOIZE> MultiBlockPolicy;
+    };
+
+    /// SM20 tune
+    template <typename T, typename SizeT>
+    struct TunedPolicies<T, SizeT, 200>
+    {
+        typedef BlockSweepScanPolicy<128, 15,  BLOCK_LOAD_WARP_TRANSPOSE, false, LOAD_DEFAULT, BLOCK_STORE_WARP_TRANSPOSE, false, BLOCK_SCAN_RAKING_MEMOIZE> MultiBlockPolicy;
+    };
+
+    /// SM10 tune
+    template <typename T, typename SizeT>
+    struct TunedPolicies<T, SizeT, 100>
+    {
+        typedef BlockSweepScanPolicy<128, 7,  BLOCK_LOAD_TRANSPOSE, false, LOAD_DEFAULT, BLOCK_STORE_TRANSPOSE, false, BLOCK_SCAN_RAKING> MultiBlockPolicy;
+    };
+
+
+    /// Tuning policy for the PTX architecture that DeviceReduceByKey operations will get dispatched to
+    template <typename T, typename SizeT>
+    struct PtxDefaultPolicies
+    {
+        static const int PTX_TUNE_ARCH =   (CUB_PTX_ARCH >= 350) ?
+                                                350 :
+                                                (CUB_PTX_ARCH >= 300) ?
+                                                    300 :
+                                                    (CUB_PTX_ARCH >= 200) ?
+                                                        200 :
+                                                        100;
+
+        // Tuned policy set for the current PTX compiler pass
+        typedef TunedPolicies<T, SizeT, PTX_TUNE_ARCH> PtxTunedPolicies;
+
+        // MultiBlockPolicy that opaquely derives from the specialization corresponding to the current PTX compiler pass
+        struct MultiBlockPolicy : PtxTunedPolicies::MultiBlockPolicy {};
+
+        /**
+         * Initialize dispatch params with the policies corresponding to the PTX assembly we will use
+         */
+        static void InitDispatchParams(int ptx_version, KernelDispachParams &multi_block_dispatch_params)
+        {
+            if (ptx_version >= 350)
+            {
+                typedef TunedPolicies<T, SizeT, 350> TunedPolicies;
+                multi_block_dispatch_params.Init<typename TunedPolicies::MultiBlockPolicy>();
+            }
+            else if (ptx_version >= 300)
+            {
+                typedef TunedPolicies<T, SizeT, 300> TunedPolicies;
+                multi_block_dispatch_params.Init<typename TunedPolicies::MultiBlockPolicy>();
+            }
+            else if (ptx_version >= 200)
+            {
+                typedef TunedPolicies<T, SizeT, 200> TunedPolicies;
+                multi_block_dispatch_params.Init<typename TunedPolicies::MultiBlockPolicy>();
+            }
+            else
+            {
+                typedef TunedPolicies<T, SizeT, 100> TunedPolicies;
+                multi_block_dispatch_params.Init<typename TunedPolicies::MultiBlockPolicy>();
+            }
+        }
+    };
+
+
+    /******************************************************************************
+     * Utility methods
+     ******************************************************************************/
+
+    /**
+     * Internal dispatch routine
+     */
+    template <
+        typename                    InitScanKernelPtr,              ///< Function type of cub::InitScanKernel
+        typename                    MultiBlockScanKernelPtr,        ///< Function type of cub::MultiBlockScanKernel
+        typename                    InputIteratorRA,                ///< Random-access iterator type for input (may be a simple pointer type)
+        typename                    OutputIteratorRA,               ///< Random-access iterator type for output (may be a simple pointer type)
+        typename                    ReductionOp,                         ///< Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+        typename                    Identity,                       ///< Identity value type (cub::NullType for inclusive scans)
+        typename                    SizeT>                          ///< Integer type used for global array indexing
+    __host__ __device__ __forceinline__
+    static cudaError_t Dispatch(
+        void                        *d_temp_storage,                ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
+        size_t                      &temp_storage_bytes,            ///< [in,out] Size in bytes of \p d_temp_storage allocation.
+        InitScanKernelPtr           init_kernel,                    ///< [in] Kernel function pointer to parameterization of cub::InitScanKernel
+        MultiBlockScanKernelPtr     multi_block_kernel,             ///< [in] Kernel function pointer to parameterization of cub::MultiBlockScanKernel
+        KernelDispachParams         &multi_block_dispatch_params,   ///< [in] Dispatch parameters that match the policy that \p multi_block_kernel was compiled for
+        InputIteratorRA             d_in,                           ///< [in] Iterator pointing to scan input
+        OutputIteratorRA            d_out,                          ///< [in] Iterator pointing to scan output
+        ReductionOp                      reduction_op,                        ///< [in] Binary scan operator
+        Identity                    identity,                       ///< [in] Identity element
+        SizeT                       num_items,                      ///< [in] Total number of items to scan
+        cudaStream_t                stream              = 0,        ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
+        bool                        stream_synchronous  = false)    ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  Default is \p false.
+    {
+
+#ifndef CUB_RUNTIME_ENABLED
+
+        // Kernel launch not supported from this device
+        return CubDebug(cudaErrorNotSupported );
+
+#else
+
+        enum
+        {
+            TILE_STATUS_PADDING = 32,
+        };
+
+        // Data type
+        typedef typename std::iterator_traits<InputIteratorRA>::value_type T;
+
+        cudaError error = cudaSuccess;
+        do
+        {
+            // Number of input tiles
+            int num_tiles = (num_items + multi_block_dispatch_params.tile_size - 1) / multi_block_dispatch_params.tile_size;
+
+            // Temporary storage allocation requirements
+            void* allocations[2];
+            size_t allocation_sizes[2] =
+            {
+                (num_tiles + TILE_STATUS_PADDING) * sizeof(ScanTileDescriptor<T>),        // bytes needed for tile status descriptors
+                GridQueue<int>::AllocationSize()                                            // bytes needed for grid queue descriptor
+            };
+
+            // Alias temporaries (or set the necessary size of the storage allocation)
+            if (CubDebug(error = AliasTemporaries(d_temp_storage, temp_storage_bytes, allocations, allocation_sizes))) break;
+
+            // Return if the caller is simply requesting the size of the storage allocation
+            if (d_temp_storage == NULL)
+                return cudaSuccess;
+
+            // Global list of tile status
+            ScanTileDescriptor<T> *d_tile_status = (ScanTileDescriptor<T>*) allocations[0];
+
+            // Grid queue descriptor
+            GridQueue<int> queue(allocations[1]);
+
+            // Get GPU id
+            int device_ordinal;
+            if (CubDebug(error = cudaGetDevice(&device_ordinal))) break;
+
+            // Get SM count
+            int sm_count;
+            if (CubDebug(error = cudaDeviceGetAttribute (&sm_count, cudaDevAttrMultiProcessorCount, device_ordinal))) break;
+
+            // Log init_kernel configuration
+            int init_kernel_threads = 128;
+            int init_grid_size = (num_tiles + init_kernel_threads - 1) / init_kernel_threads;
+            if (stream_synchronous) CubLog("Invoking init_kernel<<<%d, %d, 0, %lld>>>()\n", init_grid_size, init_kernel_threads, (long long) stream);
+
+            // Invoke init_kernel to initialize tile descriptors and queue descriptors
+            init_kernel<<<init_grid_size, init_kernel_threads, 0, stream>>>(
+                queue,
+                d_tile_status,
+                num_tiles);
+
+            // Sync the stream if specified
+#ifndef __CUDA_ARCH__
+            if (stream_synchronous && CubDebug(error = cudaStreamSynchronize(stream))) break;
+#else
+            if (stream_synchronous && CubDebug(error = cudaDeviceSynchronize())) break;
+#endif
+
+            // Get a rough estimate of multi_block_kernel SM occupancy based upon the maximum SM occupancy of the targeted PTX architecture
+            int multi_sm_occupancy = CUB_MIN(
+                ArchProps<CUB_PTX_ARCH>::MAX_SM_THREADBLOCKS,
+                ArchProps<CUB_PTX_ARCH>::MAX_SM_THREADS / multi_block_dispatch_params.block_threads);
+
+#ifndef __CUDA_ARCH__
+
+            // We're on the host, so come up with a more accurate estimate of multi_block_kernel SM occupancy from actual device properties
+            Device device_props;
+            if (CubDebug(error = device_props.Init(device_ordinal))) break;
+
+            if (CubDebug(error = device_props.MaxSmOccupancy(
+                multi_sm_occupancy,
+                multi_block_kernel,
+                multi_block_dispatch_params.block_threads))) break;
+
+#endif
+            // Get device occupancy for multi_block_kernel
+            int multi_block_occupancy = multi_sm_occupancy * sm_count;
+
+            // Get grid size for multi_block_kernel
+            int multi_block_grid_size = (num_tiles < multi_block_occupancy) ?
+                num_tiles :                 // Not enough to fill the device with threadblocks
+                multi_block_occupancy;            // Fill the device with threadblocks
+
+            // Log multi_block_kernel configuration
+            if (stream_synchronous) CubLog("Invoking multi_block_kernel<<<%d, %d, 0, %lld>>>(), %d items per thread, %d SM occupancy\n",
+                multi_block_grid_size, multi_block_dispatch_params.block_threads, (long long) stream, multi_block_dispatch_params.items_per_thread, multi_sm_occupancy);
+
+            // Invoke multi_block_kernel
+            multi_block_kernel<<<multi_block_grid_size, multi_block_dispatch_params.block_threads, 0, stream>>>(
+                d_in,
+                d_out,
+                d_tile_status,
+                reduction_op,
+                identity,
+                num_items,
+                queue);
+
+            // Sync the stream if specified
+#ifndef __CUDA_ARCH__
+            if (stream_synchronous && CubDebug(error = cudaStreamSynchronize(stream))) break;
+#else
+            if (stream_synchronous && CubDebug(error = cudaDeviceSynchronize())) break;
+#endif
+        }
+        while (0);
+
+        return error;
+
+#endif  // CUB_RUNTIME_ENABLED
+    }
+
+
+
+    /**
+     * Internal scan dispatch routine for using default tuning policies
+     */
+    template <
+        typename                    InputIteratorRA,                ///< Random-access iterator type for input (may be a simple pointer type)
+        typename                    OutputIteratorRA,               ///< Random-access iterator type for output (may be a simple pointer type)
+        typename                    ReductionOp,                         ///< Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+        typename                    Identity,                       ///< Identity value type (cub::NullType for inclusive scans)
+        typename                    SizeT>                          ///< Integer type used for global array indexing
+    __host__ __device__ __forceinline__
+    static cudaError_t Dispatch(
+        void                        *d_temp_storage,                ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
+        size_t                      &temp_storage_bytes,            ///< [in,out] Size in bytes of \p d_temp_storage allocation.
+        InputIteratorRA             d_in,                           ///< [in] Iterator pointing to scan input
+        OutputIteratorRA            d_out,                          ///< [in] Iterator pointing to scan output
+        ReductionOp                      reduction_op,                        ///< [in] Binary scan operator
+        Identity                    identity,                       ///< [in] Identity element
+        SizeT                       num_items,                      ///< [in] Total number of items to scan
+        cudaStream_t                stream              = 0,        ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
+        bool                        stream_synchronous  = false)    ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  Default is \p false.
+    {
+        // Data type
+        typedef typename std::iterator_traits<InputIteratorRA>::value_type T;
+
+        // Tuning polices for the PTX architecture that will get dispatched to
+        typedef PtxDefaultPolicies<T, SizeT> PtxDefaultPolicies;
+        typedef typename PtxDefaultPolicies::MultiBlockPolicy MultiBlockPolicy;
+
+        cudaError error = cudaSuccess;
+        do
+        {
+            // Declare dispatch parameters
+            KernelDispachParams multi_block_dispatch_params;
+
+#ifdef __CUDA_ARCH__
+            // We're on the device, so initialize the dispatch parameters with the PtxDefaultPolicies directly
+            multi_block_dispatch_params.Init<MultiBlockPolicy>();
+#else
+            // We're on the host, so lookup and initialize the dispatch parameters with the policies that match the device's PTX version
+            int ptx_version;
+            if (CubDebug(error = PtxVersion(ptx_version))) break;
+            PtxDefaultPolicies::InitDispatchParams(ptx_version, multi_block_dispatch_params);
+#endif
+
+            Dispatch(
+                d_temp_storage,
+                temp_storage_bytes,
+                InitScanKernel<T, SizeT>,
+                MultiBlockScanKernel<MultiBlockPolicy, InputIteratorRA, OutputIteratorRA, T, ReductionOp, Identity, SizeT>,
+                multi_block_dispatch_params,
+                d_in,
+                d_out,
+                reduction_op,
+                identity,
+                num_items,
+                stream,
+                stream_synchronous);
+
+            if (CubDebug(error)) break;
+        }
+        while (0);
+
+        return error;
+    }
+
+    #endif // DOXYGEN_SHOULD_SKIP_THIS
+
+
+    /******************************************************************//**
+     * Interface
+     *********************************************************************/
+
+
+    /**
+     * \brief Computes device-wide reductions of consecutive values whose corresponding keys are equal.
+     *
+     * The resulting output lists of value-aggregates and their corresponding keys are compacted.
+     *
+     * \devicestorage
+     *
+     * \tparam KeyInputIteratorRA       <b>[inferred]</b> Random-access input iterator type for keys input (may be a simple pointer type)
+     * \tparam KeyOutputIteratorRA      <b>[inferred]</b> Random-access output iterator type for keys output (may be a simple pointer type)
+     * \tparam ValueInputIteratorRA     <b>[inferred]</b> Random-access input iterator type for values input (may be a simple pointer type)
+     * \tparam ValueOutputIteratorRA    <b>[inferred]</b> Random-access output iterator type for values output (may be a simple pointer type)
+     * \tparam ReductionOp              <b>[inferred]</b> Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>, where \p T is the value type of \p ValueInputIteratorRA
+     */
+    template <
+        typename                KeyInputIteratorRA,
+        typename                KeyOutputIteratorRA,
+        typename                ValueInputIteratorRA,
+        typename                ValueOutputIteratorRA,
+        typename                ReductionOp>
+    __host__ __device__ __forceinline__
+    static cudaError_t ReduceValues(
+        void                    *d_temp_storage,                ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
+        size_t                  &temp_storage_bytes,            ///< [in,out] Size in bytes of \p d_temp_storage allocation.
+        KeyInputIteratorRA      d_keys_in,                      ///< [in] Key input data
+        KeyOutputIteratorRA     d_keys_out,                     ///< [out] Key output data (compacted)
+        ValueInputIteratorRA    d_values_in,                    ///< [in] Value input data
+        ValueOutputIteratorRA   d_values_out,                   ///< [out] Value output data (compacted)
+        int                     num_items,                      ///< [in] Total number of input pairs
+        ReductionOp             reduction_op,                   ///< [in] Binary value reduction operator
+        cudaStream_t            stream              = 0,        ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
+        bool                    stream_synchronous  = false)    ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  May cause significant slowdown.  Default is \p false.
+    {
+        return Dispatch(d_temp_storage, temp_storage_bytes, d_keys_in, d_keys_out, d_values_in, d_values_out, reduction_op, num_items, stream, stream_synchronous);
+    }
+
+
+    /**
+     * \brief Computes device-wide sums of consecutive values whose corresponding keys are equal.
+     *
+     * The resulting output lists of value-aggregates and their corresponding keys are compacted.
+     *
+     * \devicestorage
+     *
+     * \tparam KeyInputIteratorRA       <b>[inferred]</b> Random-access input iterator type for keys input (may be a simple pointer type)
+     * \tparam KeyOutputIteratorRA      <b>[inferred]</b> Random-access output iterator type for keys output (may be a simple pointer type)
+     * \tparam ValueInputIteratorRA     <b>[inferred]</b> Random-access input iterator type for values input (may be a simple pointer type)
+     * \tparam ValueOutputIteratorRA    <b>[inferred]</b> Random-access output iterator type for values output (may be a simple pointer type)
+     * \tparam ReductionOp              <b>[inferred]</b> Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>, where \p T is the value type of \p ValueInputIteratorRA
+     */
+    template <
+        typename                KeyInputIteratorRA,
+        typename                KeyOutputIteratorRA,
+        typename                ValueInputIteratorRA,
+        typename                ValueOutputIteratorRA>
+    __host__ __device__ __forceinline__
+    static cudaError_t SumValues(
+        void                    *d_temp_storage,                ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
+        size_t                  &temp_storage_bytes,            ///< [in,out] Size in bytes of \p d_temp_storage allocation.
+        KeyInputIteratorRA      d_keys_in,                      ///< [in] Key input data
+        KeyOutputIteratorRA     d_keys_out,                     ///< [in] Key output data (compacted)
+        ValueInputIteratorRA    d_values_in,                    ///< [in] Value input data
+        ValueOutputIteratorRA   d_values_out,                   ///< [in] Value output data (compacted)
+        int                     num_items,                      ///< [in] Total number of input pairs
+        cudaStream_t            stream              = 0,        ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
+        bool                    stream_synchronous  = false)    ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  May cause significant slowdown.  Default is \p false.
+    {
+        return ReduceValues(d_temp_storage, temp_storage_bytes, d_keys_in, d_keys_out, d_values_in, d_values_out, cub::Sum(), num_items, stream, stream_synchronous);
+    }
+
+
+    /**
+     * \brief Computes the "run-length" of each group of consecutive, equal-valued keys.
+     *
+     * The resulting output lists of run-length counts and their corresponding keys are compacted.
+     *
+     * \devicestorage
+     *
+     * \tparam KeyInputIteratorRA       <b>[inferred]</b> Random-access input iterator type for keys input (may be a simple pointer type)
+     * \tparam KeyOutputIteratorRA      <b>[inferred]</b> Random-access output iterator type for keys output (may be a simple pointer type)
+     * \tparam CountOutputIteratorRA    <b>[inferred]</b> Random-access output iterator type for output of key-counts whose value type must be convertible to an integer type (may be a simple pointer type)
+     */
+    template <
+        typename                KeyInputIteratorRA,
+        typename                KeyOutputIteratorRA,
+        typename                CountOutputIteratorRA>
+    __host__ __device__ __forceinline__
+    static cudaError_t RunLengths(
+        void                    *d_temp_storage,                ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
+        size_t                  &temp_storage_bytes,            ///< [in,out] Size in bytes of \p d_temp_storage allocation.
+        KeyInputIteratorRA      d_keys_in,                      ///< [in] Key input data
+        KeyOutputIteratorRA     d_keys_out,                     ///< [in] Key output data (compacted)
+        CountOutputIteratorRA   d_counts_out,                   ///< [in] Run-length counts output data (compacted)
+        int                     num_items,                      ///< [in] Total number of keys
+        cudaStream_t            stream              = 0,        ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
+        bool                    stream_synchronous  = false)    ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  May cause significant slowdown.  Default is \p false.
+    {
+        typedef typename std::iterator_traits<CountOutputIteratorRA>::value_type CountT;
+        return SumValues(d_temp_storage, temp_storage_bytes, d_keys_in, d_keys_out, ConstantIteratorRA<CountT>(1), d_counts_out, num_items, stream, stream_synchronous);
+    }
+
+
+    /**
+     * \brief Removes duplicates within each group of consecutive, equal-valued keys.  Only the first key from each group (and corresponding value) is kept.
+     *
+     * The resulting keys are compacted.
+     *
+     * \devicestorage
+     *
+     * \tparam KeyInputIteratorRA       <b>[inferred]</b> Random-access input iterator type for keys input (may be a simple pointer type)
+     * \tparam KeyOutputIteratorRA      <b>[inferred]</b> Random-access output iterator type for keys output (may be a simple pointer type)
+     * \tparam ValueInputIteratorRA     <b>[inferred]</b> Random-access input iterator type for values input (may be a simple pointer type)
+     * \tparam ValueOutputIteratorRA    <b>[inferred]</b> Random-access output iterator type for values output (may be a simple pointer type)
+     * \tparam ReductionOp              <b>[inferred]</b> Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>, where \p T is the value type of \p ValueInputIteratorRA
+     */
+    template <
+        typename                KeyInputIteratorRA,
+        typename                KeyOutputIteratorRA,
+        typename                ValueInputIteratorRA,
+        typename                ValueOutputIteratorRA,
+        typename                ReductionOp>
+    __host__ __device__ __forceinline__
+    static cudaError_t Unique(
+        void                    *d_temp_storage,                ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
+        size_t                  &temp_storage_bytes,            ///< [in,out] Size in bytes of \p d_temp_storage allocation.
+        KeyInputIteratorRA      d_keys_in,                      ///< [in] Key input data
+        KeyOutputIteratorRA     d_keys_out,                     ///< [out] Key output data (compacted)
+        ValueInputIteratorRA    d_values_in,                    ///< [in] Value input data
+        ValueOutputIteratorRA   d_values_out,                   ///< [out] Value output data (compacted)
+        int                     num_items,                      ///< [in] Total number of input pairs
+        cudaStream_t            stream              = 0,        ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
+        bool                    stream_synchronous  = false)    ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  May cause significant slowdown.  Default is \p false.
+    {
+        return Dispatch(d_temp_storage, temp_storage_bytes, d_keys_in, d_keys_out, d_values_in, d_values_out, reduction_op, num_items, stream, stream_synchronous);
+    }
+
+
+
+};
+
+
+/** @} */       // DeviceModule
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
+
+
diff --git a/lib/kokkos/TPL/cub/device/device_reorder.cuh b/lib/kokkos/TPL/cub/device/device_reorder.cuh
new file mode 100755
index 0000000000..cba3bb48f1
--- /dev/null
+++ b/lib/kokkos/TPL/cub/device/device_reorder.cuh
@@ -0,0 +1,550 @@
+
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ *
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ *
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * cub::DeviceReorder provides device-wide operations for partitioning and filtering lists of items residing within global memory.
+ */
+
+#pragma once
+
+#include <stdio.h>
+#include <iterator>
+
+#include "device_scan.cuh"
+#include "block/block_partition_tiles.cuh"
+#include "../grid/grid_queue.cuh"
+#include "../util_debug.cuh"
+#include "../util_device.cuh"
+#include "../util_vector.cuh"
+#include "../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+/******************************************************************************
+ * Kernel entry points
+ *****************************************************************************/
+
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+/**
+ * Partition kernel entry point (multi-block)
+ */
+template <
+    typename    BlockPartitionTilesPolicy,  ///< Tuning policy for cub::BlockPartitionTiles abstraction
+    typename    InputIteratorRA,            ///< Random-access iterator type for input (may be a simple pointer type)
+    typename    OutputIteratorRA,           ///< Random-access iterator type for output (may be a simple pointer type)
+    typename    LengthOutputIterator,       ///< Output iterator type for recording the length of the first partition (may be a simple pointer type)
+    typename    PredicateOp,                ///< Unary predicate operator indicating membership in the first partition type having member <tt>bool operator()(const T &val)</tt>
+    typename    SizeT>                      ///< Integer type used for global array indexing
+__launch_bounds__ (int(BlockPartitionTilesPolicy::BLOCK_THREADS))
+__global__ void PartitionKernel(
+    InputIteratorRA                                                                         d_in,               ///< Input data
+    OutputIteratorRA                                                                        d_out,              ///< Output data
+    LengthOutputIterator                                                                    d_partition_length, ///< Number of items in the first partition
+    ScanTileDescriptor<PartitionScanTuple<SizeT, BlockPartitionTilesPolicy::PARTITOINS> >   *d_tile_status,     ///< Global list of tile status
+    PredicateOp                                                                             pred_op,            ///< Unary predicate operator indicating membership in the first partition
+    SizeT                                                                                   num_items,          ///< Total number of input items for the entire problem
+    int                                                                                     num_tiles,          ///< Totla number of intut tiles for the entire problem
+    GridQueue<int>                                                                          queue)              ///< Descriptor for performing dynamic mapping of tile data to thread blocks
+{
+    enum
+    {
+        TILE_STATUS_PADDING = PtxArchProps::WARP_THREADS,
+    };
+
+    typedef PartitionScanTuple<SizeT, BlockPartitionTilesPolicy::PARTITOINS> PartitionScanTuple;
+
+    // Thread block type for scanning input tiles
+    typedef BlockPartitionTiles<
+        BlockPartitionTilesPolicy,
+        InputIteratorRA,
+        OutputIteratorRA,
+        PredicateOp,
+        SizeT> BlockPartitionTilesT;
+
+    // Shared memory for BlockPartitionTiles
+    __shared__ typename BlockPartitionTilesT::TempStorage temp_storage;
+
+    // Process tiles
+    PartitionScanTuple  partition_ends;     // Ending offsets for partitions (one-after)
+    bool                is_last_tile;       // Whether or not this block handled the last tile (i.e., partition_ends is valid for the entire input)
+    BlockPartitionTilesT(temp_storage, d_in, d_out, d_tile_status + TILE_STATUS_PADDING, pred_op, num_items).ConsumeTiles(
+        queue,
+        num_tiles,
+        partition_ends,
+        is_last_tile);
+
+    // Record the length of the first partition
+    if (is_last_tile && (threadIdx.x == 0))
+    {
+        *d_partition_length = partition_ends.x;
+    }
+}
+
+
+#endif // DOXYGEN_SHOULD_SKIP_THIS
+
+
+
+/******************************************************************************
+ * DeviceReorder
+ *****************************************************************************/
+
+/**
+ * \addtogroup DeviceModule
+ * @{
+ */
+
+/**
+ * \brief DeviceReorder provides device-wide operations for partitioning and filtering lists of items residing within global memory
+ */
+struct DeviceReorder
+{
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+    /******************************************************************************
+     * Constants and typedefs
+     ******************************************************************************/
+
+    /// Generic structure for encapsulating dispatch properties.  Mirrors the constants within BlockPartitionTilesPolicy.
+    struct KernelDispachParams
+    {
+        int                     block_threads;
+        int                     items_per_thread;
+        BlockScanAlgorithm      scan_algorithm;
+        int                     tile_size;
+
+        template <typename BlockPartitionTilesPolicy>
+        __host__ __device__ __forceinline__
+        void Init()
+        {
+            block_threads               = BlockPartitionTilesPolicy::BLOCK_THREADS;
+            items_per_thread            = BlockPartitionTilesPolicy::ITEMS_PER_THREAD;
+            scan_algorithm              = BlockPartitionTilesPolicy::SCAN_ALGORITHM;
+            tile_size                   = block_threads * items_per_thread;
+        }
+    };
+
+
+    /******************************************************************************
+     * Tuning policies
+     ******************************************************************************/
+
+
+    /// Specializations of tuned policy types for different PTX architectures
+    template <
+        int         PARTITIONS,
+        typename    T,
+        typename    SizeT,
+        int         ARCH>
+    struct TunedPolicies;
+
+    /// SM35 tune
+    template <int PARTITIONS, typename T, typename SizeT>
+    struct TunedPolicies<PARTITIONS, T, SizeT, 350>
+    {
+        enum {
+            NOMINAL_4B_ITEMS_PER_THREAD = 16,
+            ITEMS_PER_THREAD            = CUB_MIN(NOMINAL_4B_ITEMS_PER_THREAD, CUB_MAX(1, (NOMINAL_4B_ITEMS_PER_THREAD * 4 / sizeof(T)))),
+        };
+
+        typedef BlockPartitionTilesPolicy<PARTITIONS, 128, ITEMS_PER_THREAD, LOAD_LDG, BLOCK_SCAN_RAKING_MEMOIZE> PartitionPolicy;
+    };
+
+    /// SM30 tune
+    template <int PARTITIONS, typename T, typename SizeT>
+    struct TunedPolicies<PARTITIONS, T, SizeT, 300>
+    {
+        enum {
+            NOMINAL_4B_ITEMS_PER_THREAD = 9,
+            ITEMS_PER_THREAD            = CUB_MIN(NOMINAL_4B_ITEMS_PER_THREAD, CUB_MAX(1, (NOMINAL_4B_ITEMS_PER_THREAD * 4 / sizeof(T)))),
+        };
+
+        typedef BlockPartitionTilesPolicy<PARTITIONS, 256, ITEMS_PER_THREAD, LOAD_DEFAULT, BLOCK_SCAN_RAKING_MEMOIZE> PartitionPolicy;
+    };
+
+    /// SM20 tune
+    template <int PARTITIONS, typename T, typename SizeT>
+    struct TunedPolicies<PARTITIONS, T, SizeT, 200>
+    {
+        enum {
+            NOMINAL_4B_ITEMS_PER_THREAD = 15,
+            ITEMS_PER_THREAD            = CUB_MIN(NOMINAL_4B_ITEMS_PER_THREAD, CUB_MAX(1, (NOMINAL_4B_ITEMS_PER_THREAD * 4 / sizeof(T)))),
+        };
+
+        typedef BlockPartitionTilesPolicy<PARTITIONS, 128, ITEMS_PER_THREAD, LOAD_DEFAULT, BLOCK_SCAN_RAKING_MEMOIZE> PartitionPolicy;
+    };
+
+    /// SM10 tune
+    template <int PARTITIONS, typename T, typename SizeT>
+    struct TunedPolicies<PARTITIONS, T, SizeT, 100>
+    {
+        enum {
+            NOMINAL_4B_ITEMS_PER_THREAD = 7,
+            ITEMS_PER_THREAD            = CUB_MIN(NOMINAL_4B_ITEMS_PER_THREAD, CUB_MAX(1, (NOMINAL_4B_ITEMS_PER_THREAD * 4 / sizeof(T)))),
+        };
+        typedef BlockPartitionTilesPolicy<PARTITIONS, 128, ITEMS_PER_THREAD, LOAD_DEFAULT, BLOCK_SCAN_RAKING> PartitionPolicy;
+    };
+
+
+    /// Tuning policy for the PTX architecture that DevicePartition operations will get dispatched to
+    template <int PARTITIONS, typename T, typename SizeT>
+    struct PtxDefaultPolicies
+    {
+        static const int PTX_TUNE_ARCH =   (CUB_PTX_ARCH >= 350) ?
+                                                350 :
+                                                (CUB_PTX_ARCH >= 300) ?
+                                                    300 :
+                                                    (CUB_PTX_ARCH >= 200) ?
+                                                        200 :
+                                                        100;
+
+        // Tuned policy set for the current PTX compiler pass
+        typedef TunedPolicies<PARTITIONS, T, SizeT, PTX_TUNE_ARCH> PtxTunedPolicies;
+
+        // PartitionPolicy that opaquely derives from the specialization corresponding to the current PTX compiler pass
+        struct PartitionPolicy : PtxTunedPolicies::PartitionPolicy {};
+
+        /**
+         * Initialize dispatch params with the policies corresponding to the PTX assembly we will use
+         */
+        static void InitDispatchParams(int ptx_version, KernelDispachParams &scan_dispatch_params)
+        {
+            if (ptx_version >= 350)
+            {
+                typedef TunedPolicies<PARTITIONS, T, SizeT, 350> TunedPolicies;
+                scan_dispatch_params.Init<typename TunedPolicies::PartitionPolicy>();
+            }
+            else if (ptx_version >= 300)
+            {
+                typedef TunedPolicies<PARTITIONS, T, SizeT, 300> TunedPolicies;
+                scan_dispatch_params.Init<typename TunedPolicies::PartitionPolicy>();
+            }
+            else if (ptx_version >= 200)
+            {
+                typedef TunedPolicies<PARTITIONS, T, SizeT, 200> TunedPolicies;
+                scan_dispatch_params.Init<typename TunedPolicies::PartitionPolicy>();
+            }
+            else
+            {
+                typedef TunedPolicies<PARTITIONS, T, SizeT, 100> TunedPolicies;
+                scan_dispatch_params.Init<typename TunedPolicies::PartitionPolicy>();
+            }
+        }
+    };
+
+
+    /******************************************************************************
+     * Utility methods
+     ******************************************************************************/
+
+    /**
+     * Internal dispatch routine
+     */
+    template <
+        typename                    ScanInitKernelPtr,              ///< Function type of cub::ScanInitKernel
+        typename                    PartitionKernelPtr,             ///< Function type of cub::PartitionKernel
+        typename                    InputIteratorRA,                ///< Random-access iterator type for input (may be a simple pointer type)
+        typename                    OutputIteratorRA,               ///< Random-access iterator type for output (may be a simple pointer type)
+        typename                    LengthOutputIterator,           ///< Output iterator type for recording the length of the first partition (may be a simple pointer type)
+        typename                    PredicateOp,                    ///< Unary predicate operator indicating membership in the first partition type having member <tt>bool operator()(const T &val)</tt>
+        typename                    SizeT>                          ///< Integer type used for global array indexing
+    __host__ __device__ __forceinline__
+    static cudaError_t Dispatch(
+        int                         ptx_version,                    ///< [in] PTX version
+        void                        *d_temp_storage,                ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
+        size_t                      &temp_storage_bytes,            ///< [in,out] Size in bytes of \p d_temp_storage allocation.
+        ScanInitKernelPtr           init_kernel,                    ///< [in] Kernel function pointer to parameterization of cub::PartitionInitKernel
+        PartitionKernelPtr          partition_kernel,               ///< [in] Kernel function pointer to parameterization of cub::PartitionKernel
+        KernelDispachParams         &scan_dispatch_params,          ///< [in] Dispatch parameters that match the policy that \p partition_kernel was compiled for
+        InputIteratorRA             d_in,                           ///< [in] Iterator pointing to scan input
+        OutputIteratorRA            d_out,                          ///< [in] Iterator pointing to scan output
+        LengthOutputIterator        d_partition_length,                 ///< [out] Output iterator referencing the location where the pivot offset (i.e., the length of the first partition) is to be recorded
+        PredicateOp                 pred_op,                        ///< [in] Unary predicate operator indicating membership in the first partition
+        SizeT                       num_items,                      ///< [in] Total number of items to partition
+        cudaStream_t                stream              = 0,        ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
+        bool                        stream_synchronous  = false)    ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  Default is \p false.
+    {
+
+#ifndef CUB_RUNTIME_ENABLED
+
+        // Kernel launch not supported from this device
+        return CubDebug(cudaErrorNotSupported);
+
+#else
+
+        enum
+        {
+            TILE_STATUS_PADDING = 32,
+        };
+
+        // Data type
+        typedef typename std::iterator_traits<InputIteratorRA>::value_type T;
+
+        // Scan tuple type and tile status descriptor type
+        typedef typename VectorHelper<SizeT, 2>::Type ScanTuple;
+        typedef ScanTileDescriptor<ScanTuple> ScanTileDescriptorT;
+
+        cudaError error = cudaSuccess;
+        do
+        {
+            // Number of input tiles
+            int num_tiles = (num_items + scan_dispatch_params.tile_size - 1) / scan_dispatch_params.tile_size;
+
+            // Temporary storage allocation requirements
+            void* allocations[2];
+            size_t allocation_sizes[2] =
+            {
+                (num_tiles + TILE_STATUS_PADDING) * sizeof(ScanTileDescriptorT),      // bytes needed for tile status descriptors
+                GridQueue<int>::AllocationSize()                                            // bytes needed for grid queue descriptor
+            };
+
+            // Alias temporaries (or set the necessary size of the storage allocation)
+            if (CubDebug(error = AliasTemporaries(d_temp_storage, temp_storage_bytes, allocations, allocation_sizes))) break;
+
+            // Return if the caller is simply requesting the size of the storage allocation
+            if (d_temp_storage == NULL)
+                return cudaSuccess;
+
+            // Global list of tile status
+            ScanTileDescriptorT *d_tile_status = (ScanTileDescriptorT*) allocations[0];
+
+            // Grid queue descriptor
+            GridQueue<int> queue(allocations[1]);
+
+            // Log init_kernel configuration
+            int init_kernel_threads = 128;
+            int init_grid_size = (num_tiles + init_kernel_threads - 1) / init_kernel_threads;
+            if (stream_synchronous) CubLog("Invoking init_kernel<<<%d, %d, 0, %lld>>>()\n", init_grid_size, init_kernel_threads, (long long) stream);
+
+            // Invoke init_kernel to initialize tile descriptors and queue descriptors
+            init_kernel<<<init_grid_size, init_kernel_threads, 0, stream>>>(
+                queue,
+                d_tile_status,
+                num_tiles);
+
+            // Sync the stream if specified
+            if (stream_synchronous && (CubDebug(error = SyncStream(stream)))) break;
+
+            // Get grid size for multi-block kernel
+            int scan_grid_size;
+            int multi_sm_occupancy = -1;
+            if (ptx_version < 200)
+            {
+                // We don't have atomics (or don't have fast ones), so just assign one
+                // block per tile (limited to 65K tiles)
+                scan_grid_size = num_tiles;
+            }
+            else
+            {
+                // We have atomics and can thus reuse blocks across multiple tiles using a queue descriptor.
+                // Get GPU id
+                int device_ordinal;
+                if (CubDebug(error = cudaGetDevice(&device_ordinal))) break;
+
+                // Get SM count
+                int sm_count;
+                if (CubDebug(error = cudaDeviceGetAttribute (&sm_count, cudaDevAttrMultiProcessorCount, device_ordinal))) break;
+
+                // Get a rough estimate of partition_kernel SM occupancy based upon the maximum SM occupancy of the targeted PTX architecture
+                multi_sm_occupancy = CUB_MIN(
+                    ArchProps<CUB_PTX_ARCH>::MAX_SM_THREADBLOCKS,
+                    ArchProps<CUB_PTX_ARCH>::MAX_SM_THREADS / scan_dispatch_params.block_threads);
+
+#ifndef __CUDA_ARCH__
+                // We're on the host, so come up with a
+                Device device_props;
+                if (CubDebug(error = device_props.Init(device_ordinal))) break;
+
+                if (CubDebug(error = device_props.MaxSmOccupancy(
+                    multi_sm_occupancy,
+                    partition_kernel,
+                    scan_dispatch_params.block_threads))) break;
+#endif
+                // Get device occupancy for partition_kernel
+                int scan_occupancy = multi_sm_occupancy * sm_count;
+
+                // Get grid size for partition_kernel
+                scan_grid_size = (num_tiles < scan_occupancy) ?
+                    num_tiles :                 // Not enough to fill the device with threadblocks
+                    scan_occupancy;      // Fill the device with threadblocks
+            }
+
+            // Log partition_kernel configuration
+            if (stream_synchronous) CubLog("Invoking partition_kernel<<<%d, %d, 0, %lld>>>(), %d items per thread, %d SM occupancy\n",
+                scan_grid_size, scan_dispatch_params.block_threads, (long long) stream, scan_dispatch_params.items_per_thread, multi_sm_occupancy);
+
+            // Invoke partition_kernel
+            partition_kernel<<<scan_grid_size, scan_dispatch_params.block_threads, 0, stream>>>(
+                d_in,
+                d_out,
+                d_partition_length,
+                d_tile_status,
+                pred_op,
+                num_items,
+                num_tiles,
+                queue);
+
+            // Sync the stream if specified
+            if (stream_synchronous && (CubDebug(error = SyncStream(stream)))) break;
+        }
+        while (0);
+
+        return error;
+
+#endif  // CUB_RUNTIME_ENABLED
+    }
+
+
+
+    /**
+     * Internal partition dispatch routine for using default tuning policies
+     */
+    template <
+        typename                    PARTITIONS,                     ///< Number of partitions we are keeping
+        typename                    InputIteratorRA,                ///< Random-access iterator type for input (may be a simple pointer type)
+        typename                    OutputIteratorRA,               ///< Random-access iterator type for output (may be a simple pointer type)
+        typename                    LengthOutputIterator,           ///< Output iterator type for recording the length of the first partition (may be a simple pointer type)
+        typename                    PredicateOp,                    ///< Unary predicate operator indicating membership in the first partition type having member <tt>bool operator()(const T &val)</tt>
+        typename                    SizeT>                          ///< Integer type used for global array indexing
+    __host__ __device__ __forceinline__
+    static cudaError_t Dispatch(
+        void                        *d_temp_storage,                ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
+        size_t                      &temp_storage_bytes,            ///< [in,out] Size in bytes of \p d_temp_storage allocation.
+        InputIteratorRA             d_in,                           ///< [in] Iterator pointing to input items
+        OutputIteratorRA            d_out,                          ///< [in] Iterator pointing to output items
+        LengthOutputIterator        d_partition_length,             ///< [out] Output iterator referencing the location where the pivot offset (i.e., the length of the first partition) is to be recorded
+        PredicateOp                 pred_op,                        ///< [in] Unary predicate operator indicating membership in the first partition
+        SizeT                       num_items,                      ///< [in] Total number of items to partition
+        cudaStream_t                stream              = 0,        ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
+        bool                        stream_synchronous  = false)    ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  Default is \p false.
+    {
+        // Data type
+        typedef typename std::iterator_traits<InputIteratorRA>::value_type T;
+
+        // Tuning polices
+        typedef PtxDefaultPolicies<PARTITIONS, T, SizeT>        PtxDefaultPolicies;     // Wrapper of default kernel policies
+        typedef typename PtxDefaultPolicies::PartitionPolicy    PartitionPolicy;        // Partition kernel policy
+
+        cudaError error = cudaSuccess;
+        do
+        {
+            // Declare dispatch parameters
+            KernelDispachParams scan_dispatch_params;
+
+            int ptx_version;
+#ifdef __CUDA_ARCH__
+            // We're on the device, so initialize the dispatch parameters with the PtxDefaultPolicies directly
+            scan_dispatch_params.Init<PartitionPolicy>();
+            ptx_version = CUB_PTX_ARCH;
+#else
+            // We're on the host, so lookup and initialize the dispatch parameters with the policies that match the device's PTX version
+            if (CubDebug(error = PtxVersion(ptx_version))) break;
+            PtxDefaultPolicies::InitDispatchParams(ptx_version, scan_dispatch_params);
+#endif
+
+            Dispatch(
+                ptx_version,
+                d_temp_storage,
+                temp_storage_bytes,
+                ScanInitKernel<T, SizeT>,
+                PartitionKernel<PartitionPolicy, InputIteratorRA, OutputIteratorRA, LengthOutputIterator, PredicateOp, SizeT>,
+                scan_dispatch_params,
+                d_in,
+                d_out,
+                d_partition_length,
+                pred_op,
+                num_items,
+                stream,
+                stream_synchronous);
+
+            if (CubDebug(error)) break;
+        }
+        while (0);
+
+        return error;
+    }
+
+    #endif // DOXYGEN_SHOULD_SKIP_THIS
+
+
+    /**
+     * \brief Splits a list of input items into two partitions within the given output list using the specified predicate.  The relative ordering of inputs is not necessarily preserved.
+     *
+     * An item \p val is placed in the first partition if <tt>pred_op(val) == true</tt>, otherwise
+     * it is placed in the second partition.  The offset of the partitioning pivot (equivalent to
+     * the total length of the first partition as well as the starting offset of the second), is
+     * recorded to \p d_partition_length.
+     *
+     * The length of the output referenced by \p d_out is assumed to be the same as that of \p d_in.
+     *
+     * \devicestorage
+     *
+     * \tparam InputIteratorRA      <b>[inferred]</b> Random-access iterator type for input (may be a simple pointer type)
+     * \tparam OutputIteratorRA     <b>[inferred]</b> Random-access iterator type for output (may be a simple pointer type)
+     * \tparam LengthOutputIterator <b>[inferred]</b> Random-access iterator type for output (may be a simple pointer type)
+     * \tparam PredicateOp          <b>[inferred]</b> Unary predicate operator indicating membership in the first partition type having member <tt>bool operator()(const T &val)</tt>
+     */
+    template <
+        typename                InputIteratorRA,
+        typename                OutputIteratorRA,
+        typename                LengthOutputIterator,
+        typename                PredicateOp>
+    __host__ __device__ __forceinline__
+    static cudaError_t Partition(
+        void                    *d_temp_storage,                ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
+        size_t                  &temp_storage_bytes,            ///< [in,out] Size in bytes of \p d_temp_storage allocation.
+        InputIteratorRA         d_in,                           ///< [in] Iterator pointing to input items
+        OutputIteratorRA        d_out,                          ///< [in] Iterator pointing to output items
+        LengthOutputIterator    d_pivot_offset,                 ///< [out] Output iterator referencing the location where the pivot offset is to be recorded
+        PredicateOp             pred_op,                        ///< [in] Unary predicate operator indicating membership in the first partition
+        int                     num_items,                      ///< [in] Total number of items to partition
+        cudaStream_t            stream              = 0,        ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
+        bool                    stream_synchronous  = false)    ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  May cause significant slowdown.  Default is \p false.
+    {
+        typedef typename std::iterator_traits<InputIteratorRA>::value_type T;
+        return Dispatch(d_temp_storage, temp_storage_bytes, d_in, d_out, Sum(), T(), num_items, stream, stream_synchronous);
+    }
+
+
+};
+
+
+/** @} */       // DeviceModule
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
+
+
diff --git a/lib/kokkos/TPL/cub/device/device_scan.cuh b/lib/kokkos/TPL/cub/device/device_scan.cuh
new file mode 100755
index 0000000000..c0640c857e
--- /dev/null
+++ b/lib/kokkos/TPL/cub/device/device_scan.cuh
@@ -0,0 +1,812 @@
+
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ *
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ *
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * cub::DeviceScan provides operations for computing a device-wide, parallel prefix scan across data items residing within global memory.
+ */
+
+#pragma once
+
+#include <stdio.h>
+#include <iterator>
+
+#include "block/block_scan_tiles.cuh"
+#include "../thread/thread_operators.cuh"
+#include "../grid/grid_queue.cuh"
+#include "../util_debug.cuh"
+#include "../util_device.cuh"
+#include "../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+/******************************************************************************
+ * Kernel entry points
+ *****************************************************************************/
+
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+
+/**
+ * Initialization kernel for tile status initialization (multi-block)
+ */
+template <
+    typename T,                                     ///< Scan value type
+    typename SizeT>                                 ///< Integer type used for global array indexing
+__global__ void ScanInitKernel(
+    GridQueue<SizeT>            grid_queue,         ///< [in] Descriptor for performing dynamic mapping of input tiles to thread blocks
+    ScanTileDescriptor<T>       *d_tile_status,     ///< [out] Tile status words
+    int                         num_tiles)          ///< [in] Number of tiles
+{
+    typedef ScanTileDescriptor<T> ScanTileDescriptorT;
+
+    enum
+    {
+        TILE_STATUS_PADDING = PtxArchProps::WARP_THREADS,
+    };
+
+    // Reset queue descriptor
+    if ((blockIdx.x == 0) && (threadIdx.x == 0)) grid_queue.ResetDrain(num_tiles);
+
+    // Initialize tile status
+    int tile_offset = (blockIdx.x * blockDim.x) + threadIdx.x;
+    if (tile_offset < num_tiles)
+    {
+        // Not-yet-set
+        d_tile_status[TILE_STATUS_PADDING + tile_offset].status = SCAN_TILE_INVALID;
+    }
+
+    if ((blockIdx.x == 0) && (threadIdx.x < TILE_STATUS_PADDING))
+    {
+        // Padding
+        d_tile_status[threadIdx.x].status = SCAN_TILE_OOB;
+    }
+}
+
+
+/**
+ * Scan kernel entry point (multi-block)
+ */
+template <
+    typename    BlockScanTilesPolicy,           ///< Tuning policy for cub::BlockScanTiles abstraction
+    typename    InputIteratorRA,                ///< Random-access iterator type for input (may be a simple pointer type)
+    typename    OutputIteratorRA,               ///< Random-access iterator type for output (may be a simple pointer type)
+    typename    T,                              ///< The scan data type
+    typename    ScanOp,                         ///< Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+    typename    Identity,                       ///< Identity value type (cub::NullType for inclusive scans)
+    typename    SizeT>                          ///< Integer type used for global array indexing
+__launch_bounds__ (int(BlockScanTilesPolicy::BLOCK_THREADS))
+__global__ void ScanKernel(
+    InputIteratorRA             d_in,           ///< Input data
+    OutputIteratorRA            d_out,          ///< Output data
+    ScanTileDescriptor<T>       *d_tile_status, ///< Global list of tile status
+    ScanOp                      scan_op,        ///< Binary scan operator
+    Identity                    identity,       ///< Identity element
+    SizeT                       num_items,      ///< Total number of scan items for the entire problem
+    GridQueue<int>              queue)          ///< Descriptor for performing dynamic mapping of tile data to thread blocks
+{
+    enum
+    {
+        TILE_STATUS_PADDING = PtxArchProps::WARP_THREADS,
+    };
+
+    // Thread block type for scanning input tiles
+    typedef BlockScanTiles<
+        BlockScanTilesPolicy,
+        InputIteratorRA,
+        OutputIteratorRA,
+        ScanOp,
+        Identity,
+        SizeT> BlockScanTilesT;
+
+    // Shared memory for BlockScanTiles
+    __shared__ typename BlockScanTilesT::TempStorage temp_storage;
+
+    // Process tiles
+    BlockScanTilesT(temp_storage, d_in, d_out, scan_op, identity).ConsumeTiles(
+        num_items,
+        queue,
+        d_tile_status + TILE_STATUS_PADDING);
+}
+
+
+#endif // DOXYGEN_SHOULD_SKIP_THIS
+
+
+
+/******************************************************************************
+ * DeviceScan
+ *****************************************************************************/
+
+/**
+ * \brief DeviceScan provides operations for computing a device-wide, parallel prefix scan across data items residing within global memory. ![](device_scan.png)
+ * \ingroup DeviceModule
+ *
+ * \par Overview
+ * Given a list of input elements and a binary reduction operator, a [<em>prefix scan</em>](http://en.wikipedia.org/wiki/Prefix_sum)
+ * produces an output list where each element is computed to be the reduction
+ * of the elements occurring earlier in the input list.  <em>Prefix sum</em>
+ * connotes a prefix scan with the addition operator. The term \em inclusive indicates
+ * that the <em>i</em><sup>th</sup> output reduction incorporates the <em>i</em><sup>th</sup> input.
+ * The term \em exclusive indicates the <em>i</em><sup>th</sup> input is not incorporated into
+ * the <em>i</em><sup>th</sup> output reduction.
+ *
+ * \par Usage Considerations
+ * \cdp_class{DeviceScan}
+ *
+ * \par Performance
+ *
+ * \image html scan_perf.png
+ *
+ */
+struct DeviceScan
+{
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+    /******************************************************************************
+     * Constants and typedefs
+     ******************************************************************************/
+
+    /// Generic structure for encapsulating dispatch properties.  Mirrors the constants within BlockScanTilesPolicy.
+    struct KernelDispachParams
+    {
+        // Policy fields
+        int                     block_threads;
+        int                     items_per_thread;
+        BlockLoadAlgorithm      load_policy;
+        BlockStoreAlgorithm     store_policy;
+        BlockScanAlgorithm      scan_algorithm;
+
+        // Other misc
+        int                     tile_size;
+
+        template <typename BlockScanTilesPolicy>
+        __host__ __device__ __forceinline__
+        void Init()
+        {
+            block_threads               = BlockScanTilesPolicy::BLOCK_THREADS;
+            items_per_thread            = BlockScanTilesPolicy::ITEMS_PER_THREAD;
+            load_policy                 = BlockScanTilesPolicy::LOAD_ALGORITHM;
+            store_policy                = BlockScanTilesPolicy::STORE_ALGORITHM;
+            scan_algorithm              = BlockScanTilesPolicy::SCAN_ALGORITHM;
+
+            tile_size                   = block_threads * items_per_thread;
+        }
+
+        __host__ __device__ __forceinline__
+        void Print()
+        {
+            printf("%d, %d, %d, %d, %d",
+                block_threads,
+                items_per_thread,
+                load_policy,
+                store_policy,
+                scan_algorithm);
+        }
+
+    };
+
+
+    /******************************************************************************
+     * Tuning policies
+     ******************************************************************************/
+
+
+    /// Specializations of tuned policy types for different PTX architectures
+    template <
+        typename    T,
+        typename    SizeT,
+        int         ARCH>
+    struct TunedPolicies;
+
+    /// SM35 tune
+    template <typename T, typename SizeT>
+    struct TunedPolicies<T, SizeT, 350>
+    {
+        enum {
+            NOMINAL_4B_ITEMS_PER_THREAD = 16,
+            ITEMS_PER_THREAD            = CUB_MIN(NOMINAL_4B_ITEMS_PER_THREAD, CUB_MAX(1, (NOMINAL_4B_ITEMS_PER_THREAD * 4 / sizeof(T)))),
+        };
+
+        // ScanPolicy: GTX Titan: 29.1B items/s (232.4 GB/s) @ 48M 32-bit T
+        typedef BlockScanTilesPolicy<128, ITEMS_PER_THREAD,  BLOCK_LOAD_DIRECT, false, LOAD_LDG, BLOCK_STORE_WARP_TRANSPOSE, true, BLOCK_SCAN_RAKING_MEMOIZE> ScanPolicy;
+    };
+
+    /// SM30 tune
+    template <typename T, typename SizeT>
+    struct TunedPolicies<T, SizeT, 300>
+    {
+        enum {
+            NOMINAL_4B_ITEMS_PER_THREAD = 9,
+            ITEMS_PER_THREAD            = CUB_MIN(NOMINAL_4B_ITEMS_PER_THREAD, CUB_MAX(1, (NOMINAL_4B_ITEMS_PER_THREAD * 4 / sizeof(T)))),
+        };
+
+        typedef BlockScanTilesPolicy<256, ITEMS_PER_THREAD,  BLOCK_LOAD_WARP_TRANSPOSE, false, LOAD_DEFAULT, BLOCK_STORE_WARP_TRANSPOSE, false, BLOCK_SCAN_RAKING_MEMOIZE> ScanPolicy;
+    };
+
+    /// SM20 tune
+    template <typename T, typename SizeT>
+    struct TunedPolicies<T, SizeT, 200>
+    {
+        enum {
+            NOMINAL_4B_ITEMS_PER_THREAD = 15,
+            ITEMS_PER_THREAD            = CUB_MIN(NOMINAL_4B_ITEMS_PER_THREAD, CUB_MAX(1, (NOMINAL_4B_ITEMS_PER_THREAD * 4 / sizeof(T)))),
+        };
+
+        // ScanPolicy: GTX 580: 20.3B items/s (162.3 GB/s) @ 48M 32-bit T
+        typedef BlockScanTilesPolicy<128, ITEMS_PER_THREAD, BLOCK_LOAD_WARP_TRANSPOSE, false, LOAD_DEFAULT, BLOCK_STORE_WARP_TRANSPOSE, false, BLOCK_SCAN_RAKING_MEMOIZE> ScanPolicy;
+    };
+
+    /// SM10 tune
+    template <typename T, typename SizeT>
+    struct TunedPolicies<T, SizeT, 100>
+    {
+        enum {
+            NOMINAL_4B_ITEMS_PER_THREAD = 7,
+            ITEMS_PER_THREAD            = CUB_MIN(NOMINAL_4B_ITEMS_PER_THREAD, CUB_MAX(1, (NOMINAL_4B_ITEMS_PER_THREAD * 4 / sizeof(T)))),
+        };
+        typedef BlockScanTilesPolicy<128, ITEMS_PER_THREAD, BLOCK_LOAD_TRANSPOSE, false, LOAD_DEFAULT, BLOCK_STORE_TRANSPOSE, false, BLOCK_SCAN_RAKING> ScanPolicy;
+    };
+
+
+    /// Tuning policy for the PTX architecture that DeviceScan operations will get dispatched to
+    template <typename T, typename SizeT>
+    struct PtxDefaultPolicies
+    {
+        static const int PTX_TUNE_ARCH =   (CUB_PTX_ARCH >= 350) ?
+                                                350 :
+                                                (CUB_PTX_ARCH >= 300) ?
+                                                    300 :
+                                                    (CUB_PTX_ARCH >= 200) ?
+                                                        200 :
+                                                        100;
+
+        // Tuned policy set for the current PTX compiler pass
+        typedef TunedPolicies<T, SizeT, PTX_TUNE_ARCH> PtxTunedPolicies;
+
+        // ScanPolicy that opaquely derives from the specialization corresponding to the current PTX compiler pass
+        struct ScanPolicy : PtxTunedPolicies::ScanPolicy {};
+
+        /**
+         * Initialize dispatch params with the policies corresponding to the PTX assembly we will use
+         */
+        static void InitDispatchParams(int ptx_version, KernelDispachParams &scan_dispatch_params)
+        {
+            if (ptx_version >= 350)
+            {
+                typedef TunedPolicies<T, SizeT, 350> TunedPolicies;
+                scan_dispatch_params.Init<typename TunedPolicies::ScanPolicy>();
+            }
+            else if (ptx_version >= 300)
+            {
+                typedef TunedPolicies<T, SizeT, 300> TunedPolicies;
+                scan_dispatch_params.Init<typename TunedPolicies::ScanPolicy>();
+            }
+            else if (ptx_version >= 200)
+            {
+                typedef TunedPolicies<T, SizeT, 200> TunedPolicies;
+                scan_dispatch_params.Init<typename TunedPolicies::ScanPolicy>();
+            }
+            else
+            {
+                typedef TunedPolicies<T, SizeT, 100> TunedPolicies;
+                scan_dispatch_params.Init<typename TunedPolicies::ScanPolicy>();
+            }
+        }
+    };
+
+
+    /******************************************************************************
+     * Utility methods
+     ******************************************************************************/
+
+    /**
+     * Internal dispatch routine
+     */
+    template <
+        typename                    ScanInitKernelPtr,              ///< Function type of cub::ScanInitKernel
+        typename                    ScanKernelPtr,                  ///< Function type of cub::ScanKernel
+        typename                    InputIteratorRA,                ///< Random-access iterator type for input (may be a simple pointer type)
+        typename                    OutputIteratorRA,               ///< Random-access iterator type for output (may be a simple pointer type)
+        typename                    ScanOp,                         ///< Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+        typename                    Identity,                       ///< Identity value type (cub::NullType for inclusive scans)
+        typename                    SizeT>                          ///< Integer type used for global array indexing
+    __host__ __device__ __forceinline__
+    static cudaError_t Dispatch(
+        int                         ptx_version,                    ///< [in] PTX version
+        void                        *d_temp_storage,                ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
+        size_t                      &temp_storage_bytes,            ///< [in,out] Size in bytes of \p d_temp_storage allocation.
+        ScanInitKernelPtr           init_kernel,                    ///< [in] Kernel function pointer to parameterization of cub::ScanInitKernel
+        ScanKernelPtr               scan_kernel,                    ///< [in] Kernel function pointer to parameterization of cub::ScanKernel
+        KernelDispachParams         &scan_dispatch_params,          ///< [in] Dispatch parameters that match the policy that \p scan_kernel was compiled for
+        InputIteratorRA             d_in,                           ///< [in] Iterator pointing to scan input
+        OutputIteratorRA            d_out,                          ///< [in] Iterator pointing to scan output
+        ScanOp                      scan_op,                        ///< [in] Binary scan operator
+        Identity                    identity,                       ///< [in] Identity element
+        SizeT                       num_items,                      ///< [in] Total number of items to scan
+        cudaStream_t                stream              = 0,        ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
+        bool                        stream_synchronous  = false)    ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  Default is \p false.
+    {
+
+#ifndef CUB_RUNTIME_ENABLED
+
+        // Kernel launch not supported from this device
+        return CubDebug(cudaErrorNotSupported);
+
+#else
+
+        enum
+        {
+            TILE_STATUS_PADDING     = 32,
+            INIT_KERNEL_THREADS     = 128
+        };
+
+        // Data type
+        typedef typename std::iterator_traits<InputIteratorRA>::value_type T;
+
+        // Tile status descriptor type
+        typedef ScanTileDescriptor<T> ScanTileDescriptorT;
+
+        cudaError error = cudaSuccess;
+        do
+        {
+            // Number of input tiles
+            int num_tiles = (num_items + scan_dispatch_params.tile_size - 1) / scan_dispatch_params.tile_size;
+
+            // Temporary storage allocation requirements
+            void* allocations[2];
+            size_t allocation_sizes[2] =
+            {
+                (num_tiles + TILE_STATUS_PADDING) * sizeof(ScanTileDescriptorT),      // bytes needed for tile status descriptors
+                GridQueue<int>::AllocationSize()                                      // bytes needed for grid queue descriptor
+            };
+
+            // Alias temporaries (or set the necessary size of the storage allocation)
+            if (CubDebug(error = AliasTemporaries(d_temp_storage, temp_storage_bytes, allocations, allocation_sizes))) break;
+
+            // Return if the caller is simply requesting the size of the storage allocation
+            if (d_temp_storage == NULL)
+                return cudaSuccess;
+
+            // Global list of tile status
+            ScanTileDescriptorT *d_tile_status = (ScanTileDescriptorT*) allocations[0];
+
+            // Grid queue descriptor
+            GridQueue<int> queue(allocations[1]);
+
+            // Log init_kernel configuration
+            int init_grid_size = (num_tiles + INIT_KERNEL_THREADS - 1) / INIT_KERNEL_THREADS;
+            if (stream_synchronous) CubLog("Invoking init_kernel<<<%d, %d, 0, %lld>>>()\n", init_grid_size, INIT_KERNEL_THREADS, (long long) stream);
+
+            // Invoke init_kernel to initialize tile descriptors and queue descriptors
+            init_kernel<<<init_grid_size, INIT_KERNEL_THREADS, 0, stream>>>(
+                queue,
+                d_tile_status,
+                num_tiles);
+
+            // Sync the stream if specified
+            if (stream_synchronous && (CubDebug(error = SyncStream(stream)))) break;
+
+            // Get grid size for multi-block kernel
+            int scan_grid_size;
+            int multi_sm_occupancy = -1;
+            if (ptx_version < 200)
+            {
+                // We don't have atomics (or don't have fast ones), so just assign one
+                // block per tile (limited to 65K tiles)
+                scan_grid_size = num_tiles;
+            }
+            else
+            {
+                // We have atomics and can thus reuse blocks across multiple tiles using a queue descriptor.
+                // Get GPU id
+                int device_ordinal;
+                if (CubDebug(error = cudaGetDevice(&device_ordinal))) break;
+
+                // Get SM count
+                int sm_count;
+                if (CubDebug(error = cudaDeviceGetAttribute (&sm_count, cudaDevAttrMultiProcessorCount, device_ordinal))) break;
+
+                // Get a rough estimate of scan_kernel SM occupancy based upon the maximum SM occupancy of the targeted PTX architecture
+                multi_sm_occupancy = CUB_MIN(
+                    ArchProps<CUB_PTX_ARCH>::MAX_SM_THREADBLOCKS,
+                    ArchProps<CUB_PTX_ARCH>::MAX_SM_THREADS / scan_dispatch_params.block_threads);
+
+#ifndef __CUDA_ARCH__
+                // We're on the host, so come up with a
+                Device device_props;
+                if (CubDebug(error = device_props.Init(device_ordinal))) break;
+
+                if (CubDebug(error = device_props.MaxSmOccupancy(
+                    multi_sm_occupancy,
+                    scan_kernel,
+                    scan_dispatch_params.block_threads))) break;
+#endif
+                // Get device occupancy for scan_kernel
+                int scan_occupancy = multi_sm_occupancy * sm_count;
+
+                // Get grid size for scan_kernel
+                scan_grid_size = (num_tiles < scan_occupancy) ?
+                    num_tiles :                 // Not enough to fill the device with threadblocks
+                    scan_occupancy;      // Fill the device with threadblocks
+            }
+
+            // Log scan_kernel configuration
+            if (stream_synchronous) CubLog("Invoking scan_kernel<<<%d, %d, 0, %lld>>>(), %d items per thread, %d SM occupancy\n",
+                scan_grid_size, scan_dispatch_params.block_threads, (long long) stream, scan_dispatch_params.items_per_thread, multi_sm_occupancy);
+
+            // Invoke scan_kernel
+            scan_kernel<<<scan_grid_size, scan_dispatch_params.block_threads, 0, stream>>>(
+                d_in,
+                d_out,
+                d_tile_status,
+                scan_op,
+                identity,
+                num_items,
+                queue);
+
+            // Sync the stream if specified
+            if (stream_synchronous && (CubDebug(error = SyncStream(stream)))) break;
+        }
+        while (0);
+
+        return error;
+
+#endif  // CUB_RUNTIME_ENABLED
+    }
+
+
+
+    /**
+     * Internal scan dispatch routine for using default tuning policies
+     */
+    template <
+        typename                    InputIteratorRA,                ///< Random-access iterator type for input (may be a simple pointer type)
+        typename                    OutputIteratorRA,               ///< Random-access iterator type for output (may be a simple pointer type)
+        typename                    ScanOp,                         ///< Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+        typename                    Identity,                       ///< Identity value type (cub::NullType for inclusive scans)
+        typename                    SizeT>                          ///< Integer type used for global array indexing
+    __host__ __device__ __forceinline__
+    static cudaError_t Dispatch(
+        void                        *d_temp_storage,                ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
+        size_t                      &temp_storage_bytes,            ///< [in,out] Size in bytes of \p d_temp_storage allocation.
+        InputIteratorRA             d_in,                           ///< [in] Iterator pointing to scan input
+        OutputIteratorRA            d_out,                          ///< [in] Iterator pointing to scan output
+        ScanOp                      scan_op,                        ///< [in] Binary scan operator
+        Identity                    identity,                       ///< [in] Identity element
+        SizeT                       num_items,                      ///< [in] Total number of items to scan
+        cudaStream_t                stream              = 0,        ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
+        bool                        stream_synchronous  = false)    ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  Default is \p false.
+    {
+        // Data type
+        typedef typename std::iterator_traits<InputIteratorRA>::value_type T;
+
+        // Tuning polices
+        typedef PtxDefaultPolicies<T, SizeT>                    PtxDefaultPolicies;     // Wrapper of default kernel policies
+        typedef typename PtxDefaultPolicies::ScanPolicy   ScanPolicy;       // Scan kernel policy
+
+        cudaError error = cudaSuccess;
+        do
+        {
+            // Declare dispatch parameters
+            KernelDispachParams scan_dispatch_params;
+
+            int ptx_version;
+#ifdef __CUDA_ARCH__
+            // We're on the device, so initialize the dispatch parameters with the PtxDefaultPolicies directly
+            scan_dispatch_params.Init<ScanPolicy>();
+            ptx_version = CUB_PTX_ARCH;
+#else
+            // We're on the host, so lookup and initialize the dispatch parameters with the policies that match the device's PTX version
+            if (CubDebug(error = PtxVersion(ptx_version))) break;
+            PtxDefaultPolicies::InitDispatchParams(ptx_version, scan_dispatch_params);
+#endif
+
+            Dispatch(
+                ptx_version,
+                d_temp_storage,
+                temp_storage_bytes,
+                ScanInitKernel<T, SizeT>,
+                ScanKernel<ScanPolicy, InputIteratorRA, OutputIteratorRA, T, ScanOp, Identity, SizeT>,
+                scan_dispatch_params,
+                d_in,
+                d_out,
+                scan_op,
+                identity,
+                num_items,
+                stream,
+                stream_synchronous);
+
+            if (CubDebug(error)) break;
+        }
+        while (0);
+
+        return error;
+    }
+
+    #endif // DOXYGEN_SHOULD_SKIP_THIS
+
+
+    /******************************************************************//**
+     * \name Exclusive scans
+     *********************************************************************/
+    //@{
+
+    /**
+     * \brief Computes a device-wide exclusive prefix sum.
+     *
+     * \devicestorage
+     *
+     * \cdp
+     *
+     * \iterator
+     *
+     * \par
+     * The code snippet below illustrates the exclusive prefix sum of a device vector of \p int items.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     * ...
+     *
+     * // Declare and initialize device pointers for input and output
+     * int *d_scan_input, *d_scan_output;
+     * int num_items = ...
+     *
+     * ...
+     *
+     * // Determine temporary device storage requirements for exclusive prefix sum
+     * void *d_temp_storage = NULL;
+     * size_t temp_storage_bytes = 0;
+     * cub::DeviceScan::ExclusiveSum(d_temp_storage, temp_storage_bytes, d_scan_input, d_scan_output, num_items);
+     *
+     * // Allocate temporary storage for exclusive prefix sum
+     * cudaMalloc(&d_temp_storage, temp_storage_bytes);
+     *
+     * // Run exclusive prefix sum
+     * cub::DeviceScan::ExclusiveSum(d_temp_storage, temp_storage_bytes, d_scan_input, d_scan_output, num_items);
+     *
+     * \endcode
+     *
+     * \tparam InputIteratorRA      <b>[inferred]</b> Random-access iterator type for input (may be a simple pointer type)
+     * \tparam OutputIteratorRA     <b>[inferred]</b> Random-access iterator type for output (may be a simple pointer type)
+     */
+    template <
+        typename            InputIteratorRA,
+        typename            OutputIteratorRA>
+    __host__ __device__ __forceinline__
+    static cudaError_t ExclusiveSum(
+        void                *d_temp_storage,                    ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
+        size_t              &temp_storage_bytes,                ///< [in,out] Size in bytes of \p d_temp_storage allocation.
+        InputIteratorRA     d_in,                               ///< [in] Iterator pointing to scan input
+        OutputIteratorRA    d_out,                              ///< [in] Iterator pointing to scan output
+        int                 num_items,                          ///< [in] Total number of items to scan
+        cudaStream_t        stream              = 0,            ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
+        bool                stream_synchronous  = false)        ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  May cause significant slowdown.  Default is \p false.
+    {
+        typedef typename std::iterator_traits<InputIteratorRA>::value_type T;
+        return Dispatch(d_temp_storage, temp_storage_bytes, d_in, d_out, Sum(), T(), num_items, stream, stream_synchronous);
+    }
+
+
+    /**
+     * \brief Computes a device-wide exclusive prefix scan using the specified binary \p scan_op functor.
+     *
+     * \par
+     * Supports non-commutative scan operators.
+     *
+     * \devicestorage
+     *
+     * \cdp
+     *
+     * \iterator
+     *
+     * \par
+     * The code snippet below illustrates the exclusive prefix scan of a device vector of \p int items.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     * ...
+     *
+     * // Declare and initialize device pointers for input and output
+     * int *d_scan_input, *d_scan_output;
+     * int num_items = ...
+     *
+     * ...
+     *
+     * // Determine temporary device storage requirements for exclusive prefix scan
+     * void *d_temp_storage = NULL;
+     * size_t temp_storage_bytes = 0;
+     * cub::DeviceScan::ExclusiveScan(d_temp_storage, temp_storage_bytes, d_scan_input, d_scan_output, cub::Max(), (int) MIN_INT, num_items);
+     *
+     * // Allocate temporary storage for exclusive prefix scan
+     * cudaMalloc(&d_temp_storage, temp_storage_bytes);
+     *
+     * // Run exclusive prefix scan (max)
+     * cub::DeviceScan::ExclusiveScan(d_temp_storage, temp_storage_bytes, d_scan_input, d_scan_output, cub::Max(), (int) MIN_INT, num_items);
+     *
+     * \endcode
+     *
+     * \tparam InputIteratorRA      <b>[inferred]</b> Random-access iterator type for input (may be a simple pointer type)
+     * \tparam OutputIteratorRA     <b>[inferred]</b> Random-access iterator type for output (may be a simple pointer type)
+     * \tparam ScanOp               <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     * \tparam Identity             <b>[inferred]</b> Type of the \p identity value used Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     */
+    template <
+        typename            InputIteratorRA,
+        typename            OutputIteratorRA,
+        typename            ScanOp,
+        typename            Identity>
+    __host__ __device__ __forceinline__
+    static cudaError_t ExclusiveScan(
+        void                *d_temp_storage,                    ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
+        size_t              &temp_storage_bytes,                ///< [in,out] Size in bytes of \p d_temp_storage allocation.
+        InputIteratorRA     d_in,                               ///< [in] Iterator pointing to scan input
+        OutputIteratorRA    d_out,                              ///< [in] Iterator pointing to scan output
+        ScanOp              scan_op,                            ///< [in] Binary scan operator
+        Identity            identity,                           ///< [in] Identity element
+        int                 num_items,                          ///< [in] Total number of items to scan
+        cudaStream_t        stream              = 0,            ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
+        bool                stream_synchronous  = false)        ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  May cause significant slowdown.  Default is \p false.
+    {
+        return Dispatch(d_temp_storage, temp_storage_bytes, d_in, d_out, scan_op, identity, num_items, stream, stream_synchronous);
+    }
+
+
+    //@}  end member group
+    /******************************************************************//**
+     * \name Inclusive scans
+     *********************************************************************/
+    //@{
+
+
+    /**
+     * \brief Computes a device-wide inclusive prefix sum.
+     *
+     * \devicestorage
+     *
+     * \cdp
+     *
+     * \iterator
+     *
+     * \par
+     * The code snippet below illustrates the inclusive prefix sum of a device vector of \p int items.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     * ...
+     *
+     * // Declare and initialize device pointers for input and output
+     * int *d_scan_input, *d_scan_output;
+     * int num_items = ...
+     * ...
+     *
+     * // Determine temporary device storage requirements for inclusive prefix sum
+     * void *d_temp_storage = NULL;
+     * size_t temp_storage_bytes = 0;
+     * cub::DeviceScan::InclusiveSum(d_temp_storage, temp_storage_bytes, d_scan_input, d_scan_output, num_items);
+     *
+     * // Allocate temporary storage for inclusive prefix sum
+     * cudaMalloc(&d_temp_storage, temp_storage_bytes);
+     *
+     * // Run inclusive prefix sum
+     * cub::DeviceScan::InclusiveSum(d_temp_storage, temp_storage_bytes, d_scan_input, d_scan_output, num_items);
+     *
+     * \endcode
+     *
+     * \tparam InputIteratorRA      <b>[inferred]</b> Random-access iterator type for input (may be a simple pointer type)
+     * \tparam OutputIteratorRA     <b>[inferred]</b> Random-access iterator type for output (may be a simple pointer type)
+     */
+    template <
+        typename            InputIteratorRA,
+        typename            OutputIteratorRA>
+    __host__ __device__ __forceinline__
+    static cudaError_t InclusiveSum(
+        void                *d_temp_storage,                    ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
+        size_t              &temp_storage_bytes,                ///< [in,out] Size in bytes of \p d_temp_storage allocation.
+        InputIteratorRA     d_in,                               ///< [in] Iterator pointing to scan input
+        OutputIteratorRA    d_out,                              ///< [in] Iterator pointing to scan output
+        int                 num_items,                          ///< [in] Total number of items to scan
+        cudaStream_t        stream              = 0,            ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
+        bool                stream_synchronous  = false)        ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  May cause significant slowdown.  Default is \p false.
+    {
+        return Dispatch(d_temp_storage, temp_storage_bytes, d_in, d_out, Sum(), NullType(), num_items, stream, stream_synchronous);
+    }
+
+
+    /**
+     * \brief Computes a device-wide inclusive prefix scan using the specified binary \p scan_op functor.
+     *
+     * \par
+     * Supports non-commutative scan operators.
+     *
+     * \devicestorage
+     *
+     * \cdp
+     *
+     * \iterator
+     *
+     * \par
+     * The code snippet below illustrates the inclusive prefix scan of a device vector of \p int items.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     * ...
+     *
+     * // Declare and initialize device pointers for input and output
+     * int *d_scan_input, *d_scan_output;
+     * int num_items = ...
+     * ...
+     *
+     * // Determine temporary device storage requirements for inclusive prefix scan
+     * void *d_temp_storage = NULL;
+     * size_t temp_storage_bytes = 0;
+     * cub::DeviceScan::InclusiveScan(d_temp_storage, temp_storage_bytes, d_scan_input, d_scan_output, cub::Max(), num_items);
+     *
+     * // Allocate temporary storage for inclusive prefix scan
+     * cudaMalloc(&d_temp_storage, temp_storage_bytes);
+     *
+     * // Run inclusive prefix scan (max)
+     * cub::DeviceScan::InclusiveScan(d_temp_storage, temp_storage_bytes, d_scan_input, d_scan_output, cub::Max(), num_items);
+     *
+     * \endcode
+     *
+     * \tparam InputIteratorRA      <b>[inferred]</b> Random-access iterator type for input (may be a simple pointer type)
+     * \tparam OutputIteratorRA     <b>[inferred]</b> Random-access iterator type for output (may be a simple pointer type)
+     * \tparam ScanOp               <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     */
+    template <
+        typename            InputIteratorRA,
+        typename            OutputIteratorRA,
+        typename            ScanOp>
+    __host__ __device__ __forceinline__
+    static cudaError_t InclusiveScan(
+        void                *d_temp_storage,                    ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
+        size_t              &temp_storage_bytes,                ///< [in,out] Size in bytes of \p d_temp_storage allocation.
+        InputIteratorRA     d_in,                               ///< [in] Iterator pointing to scan input
+        OutputIteratorRA    d_out,                              ///< [in] Iterator pointing to scan output
+        ScanOp              scan_op,                            ///< [in] Binary scan operator
+        int                 num_items,                          ///< [in] Total number of items to scan
+        cudaStream_t        stream              = 0,            ///< [in] <b>[optional]</b> CUDA stream to launch kernels within.  Default is stream<sub>0</sub>.
+        bool                stream_synchronous  = false)        ///< [in] <b>[optional]</b> Whether or not to synchronize the stream after every kernel launch to check for errors.  May cause significant slowdown.  Default is \p false.
+    {
+        return Dispatch(d_temp_storage, temp_storage_bytes, d_in, d_out, scan_op, NullType(), num_items, stream, stream_synchronous);
+    }
+
+};
+
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
+
+
diff --git a/lib/kokkos/TPL/cub/grid/grid_barrier.cuh b/lib/kokkos/TPL/cub/grid/grid_barrier.cuh
new file mode 100755
index 0000000000..ebdc4b552a
--- /dev/null
+++ b/lib/kokkos/TPL/cub/grid/grid_barrier.cuh
@@ -0,0 +1,211 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * cub::GridBarrier implements a software global barrier among thread blocks within a CUDA grid
+ */
+
+#pragma once
+
+#include "../util_debug.cuh"
+#include "../util_namespace.cuh"
+#include "../thread/thread_load.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+/**
+ * \addtogroup GridModule
+ * @{
+ */
+
+
+/**
+ * \brief GridBarrier implements a software global barrier among thread blocks within a CUDA grid
+ */
+class GridBarrier
+{
+protected :
+
+    typedef unsigned int SyncFlag;
+
+    // Counters in global device memory
+    SyncFlag* d_sync;
+
+public:
+
+    /**
+     * Constructor
+     */
+    GridBarrier() : d_sync(NULL) {}
+
+
+    /**
+     * Synchronize
+     */
+    __device__ __forceinline__ void Sync() const
+    {
+        volatile SyncFlag *d_vol_sync = d_sync;
+
+        // Threadfence and syncthreads to make sure global writes are visible before
+        // thread-0 reports in with its sync counter
+        __threadfence();
+        __syncthreads();
+
+        if (blockIdx.x == 0)
+        {
+            // Report in ourselves
+            if (threadIdx.x == 0)
+            {
+                d_vol_sync[blockIdx.x] = 1;
+            }
+
+            __syncthreads();
+
+            // Wait for everyone else to report in
+            for (int peer_block = threadIdx.x; peer_block < gridDim.x; peer_block += blockDim.x)
+            {
+                while (ThreadLoad<LOAD_CG>(d_sync + peer_block) == 0)
+                {
+                    __threadfence_block();
+                }
+            }
+
+            __syncthreads();
+
+            // Let everyone know it's safe to proceed
+            for (int peer_block = threadIdx.x; peer_block < gridDim.x; peer_block += blockDim.x)
+            {
+                d_vol_sync[peer_block] = 0;
+            }
+        }
+        else
+        {
+            if (threadIdx.x == 0)
+            {
+                // Report in
+                d_vol_sync[blockIdx.x] = 1;
+
+                // Wait for acknowledgment
+                while (ThreadLoad<LOAD_CG>(d_sync + blockIdx.x) == 1)
+                {
+                    __threadfence_block();
+                }
+            }
+
+            __syncthreads();
+        }
+    }
+};
+
+
+/**
+ * \brief GridBarrierLifetime extends GridBarrier to provide lifetime management of the temporary device storage needed for cooperation.
+ *
+ * Uses RAII for lifetime, i.e., device resources are reclaimed when
+ * the destructor is called.
+ */
+class GridBarrierLifetime : public GridBarrier
+{
+protected:
+
+    // Number of bytes backed by d_sync
+    size_t sync_bytes;
+
+public:
+
+    /**
+     * Constructor
+     */
+    GridBarrierLifetime() : GridBarrier(), sync_bytes(0) {}
+
+
+    /**
+     * DeviceFrees and resets the progress counters
+     */
+    cudaError_t HostReset()
+    {
+        cudaError_t retval = cudaSuccess;
+        if (d_sync)
+        {
+            CubDebug(retval = cudaFree(d_sync));
+            d_sync = NULL;
+        }
+        sync_bytes = 0;
+        return retval;
+    }
+
+
+    /**
+     * Destructor
+     */
+    virtual ~GridBarrierLifetime()
+    {
+        HostReset();
+    }
+
+
+    /**
+     * Sets up the progress counters for the next kernel launch (lazily
+     * allocating and initializing them if necessary)
+     */
+    cudaError_t Setup(int sweep_grid_size)
+    {
+        cudaError_t retval = cudaSuccess;
+        do {
+            size_t new_sync_bytes = sweep_grid_size * sizeof(SyncFlag);
+            if (new_sync_bytes > sync_bytes)
+            {
+                if (d_sync)
+                {
+                    if (CubDebug(retval = cudaFree(d_sync))) break;
+                }
+
+                sync_bytes = new_sync_bytes;
+
+                // Allocate and initialize to zero
+                if (CubDebug(retval = cudaMalloc((void**) &d_sync, sync_bytes))) break;
+                if (CubDebug(retval = cudaMemset(d_sync, 0, new_sync_bytes))) break;
+            }
+        } while (0);
+
+        return retval;
+    }
+};
+
+
+/** @} */       // end group GridModule
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
+
diff --git a/lib/kokkos/TPL/cub/grid/grid_even_share.cuh b/lib/kokkos/TPL/cub/grid/grid_even_share.cuh
new file mode 100755
index 0000000000..defe9e0a66
--- /dev/null
+++ b/lib/kokkos/TPL/cub/grid/grid_even_share.cuh
@@ -0,0 +1,197 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * cub::GridEvenShare is a descriptor utility for distributing input among CUDA threadblocks in an "even-share" fashion.  Each threadblock gets roughly the same number of fixed-size work units (grains).
+ */
+
+
+#pragma once
+
+#include "../util_namespace.cuh"
+#include "../util_macro.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+/**
+ * \addtogroup GridModule
+ * @{
+ */
+
+
+/**
+ * \brief GridEvenShare is a descriptor utility for distributing input among CUDA threadblocks in an "even-share" fashion.  Each threadblock gets roughly the same number of fixed-size work units (grains).
+ *
+ * \par Overview
+ * GridEvenShare indicates which sections of input are to be mapped onto which threadblocks.
+ * Threadblocks may receive one of three different amounts of work: "big", "normal",
+ * and "last".  The "big" workloads are one scheduling grain larger than "normal".  The "last" work unit
+ * for the last threadblock may be partially-full if the input is not an even multiple of
+ * the scheduling grain size.
+ *
+ * \par
+ * Before invoking a child grid, a parent thread will typically construct and initialize an instance of
+ * GridEvenShare using \p GridInit().  The instance can be passed to child threadblocks which can
+ * initialize their per-threadblock offsets using \p BlockInit().
+ *
+ * \tparam SizeT Integer type for array indexing
+ */
+template <typename SizeT>
+class GridEvenShare
+{
+private:
+
+    SizeT   total_grains;
+    int     big_blocks;
+    SizeT   big_share;
+    SizeT   normal_share;
+    SizeT   normal_base_offset;
+
+
+public:
+
+    /// Total number of input items
+    SizeT   num_items;
+
+    /// Grid size in threadblocks
+    int     grid_size;
+
+    /// Offset into input marking the beginning of the owning thread block's segment of input tiles
+    SizeT   block_offset;
+
+    /// Offset into input of marking the end (one-past) of the owning thread block's segment of input tiles
+    SizeT   block_oob;
+
+    /**
+     * \brief Block-based constructor for single-block grids.
+     */
+    __device__ __forceinline__ GridEvenShare(SizeT num_items) :
+        num_items(num_items),
+        grid_size(1),
+        block_offset(0),
+        block_oob(num_items) {}
+
+
+    /**
+     * \brief Default constructor.  Zero-initializes block-specific fields.
+     */
+    __host__ __device__ __forceinline__ GridEvenShare() :
+        num_items(0),
+        grid_size(0),
+        block_offset(0),
+        block_oob(0) {}
+
+
+    /**
+     * \brief Initializes the grid-specific members \p num_items and \p grid_size. To be called prior prior to kernel launch)
+     */
+    __host__ __device__ __forceinline__ void GridInit(
+        SizeT   num_items,                  ///< Total number of input items
+        int     max_grid_size,              ///< Maximum grid size allowable (actual grid size may be less if not warranted by the the number of input items)
+        int     schedule_granularity)       ///< Granularity by which the input can be parcelled into and distributed among threablocks.  Usually the thread block's native tile size (or a multiple thereof.
+    {
+        this->num_items             = num_items;
+        this->block_offset          = 0;
+        this->block_oob             = 0;
+        this->total_grains          = (num_items + schedule_granularity - 1) / schedule_granularity;
+        this->grid_size             = CUB_MIN(total_grains, max_grid_size);
+        SizeT grains_per_block      = total_grains / grid_size;
+        this->big_blocks            = total_grains - (grains_per_block * grid_size);        // leftover grains go to big blocks
+        this->normal_share          = grains_per_block * schedule_granularity;
+        this->normal_base_offset    = big_blocks * schedule_granularity;
+        this->big_share             = normal_share + schedule_granularity;
+    }
+
+
+    /**
+     * \brief Initializes the threadblock-specific details (e.g., to be called by each threadblock after startup)
+     */
+    __device__ __forceinline__ void BlockInit()
+    {
+        if (blockIdx.x < big_blocks)
+        {
+            // This threadblock gets a big share of grains (grains_per_block + 1)
+            block_offset = (blockIdx.x * big_share);
+            block_oob = block_offset + big_share;
+        }
+        else if (blockIdx.x < total_grains)
+        {
+            // This threadblock gets a normal share of grains (grains_per_block)
+            block_offset = normal_base_offset + (blockIdx.x * normal_share);
+            block_oob = block_offset + normal_share;
+        }
+
+        // Last threadblock
+        if (blockIdx.x == grid_size - 1)
+        {
+            block_oob = num_items;
+        }
+    }
+
+
+    /**
+     * Print to stdout
+     */
+    __host__ __device__ __forceinline__ void Print()
+    {
+        printf(
+#ifdef __CUDA_ARCH__
+            "\tthreadblock(%d) "
+            "block_offset(%lu) "
+            "block_oob(%lu) "
+#endif
+            "num_items(%lu)  "
+            "total_grains(%lu)  "
+            "big_blocks(%lu)  "
+            "big_share(%lu)  "
+            "normal_share(%lu)\n",
+#ifdef __CUDA_ARCH__
+                blockIdx.x,
+                (unsigned long) block_offset,
+                (unsigned long) block_oob,
+#endif
+                (unsigned long) num_items,
+                (unsigned long) total_grains,
+                (unsigned long) big_blocks,
+                (unsigned long) big_share,
+                (unsigned long) normal_share);
+    }
+};
+
+
+
+/** @} */       // end group GridModule
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/grid/grid_mapping.cuh b/lib/kokkos/TPL/cub/grid/grid_mapping.cuh
new file mode 100755
index 0000000000..419f9ac0e0
--- /dev/null
+++ b/lib/kokkos/TPL/cub/grid/grid_mapping.cuh
@@ -0,0 +1,95 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ *
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ *
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * cub::GridMappingStrategy enumerates alternative strategies for mapping constant-sized tiles of device-wide data onto a grid of CUDA thread blocks.
+ */
+
+#pragma once
+
+#include "../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+/**
+ * \addtogroup GridModule
+ * @{
+ */
+
+
+/******************************************************************************
+ * Mapping policies
+ *****************************************************************************/
+
+
+/**
+ * \brief cub::GridMappingStrategy enumerates alternative strategies for mapping constant-sized tiles of device-wide data onto a grid of CUDA thread blocks.
+ */
+enum GridMappingStrategy
+{
+    /**
+     * \brief An "even-share" strategy for assigning input tiles to thread blocks.
+     *
+     * \par Overview
+     * The input is evenly partitioned into \p p segments, where \p p is
+     * constant and corresponds loosely to the number of thread blocks that may
+     * actively reside on the target device. Each segment is comprised of
+     * consecutive tiles, where a tile is a small, constant-sized unit of input
+     * to be processed to completion before the thread block terminates or
+     * obtains more work.  The kernel invokes \p p thread blocks, each
+     * of which iteratively consumes a segment of <em>n</em>/<em>p</em> elements
+     * in tile-size increments.
+     */
+    GRID_MAPPING_EVEN_SHARE,
+
+    /**
+     * \brief A dynamic "queue-based" strategy for assigning input tiles to thread blocks.
+     *
+     * \par Overview
+     * The input is treated as a queue to be dynamically consumed by a grid of
+     * thread blocks.  Work is atomically dequeued in tiles, where a tile is a
+     * unit of input to be processed to completion before the thread block
+     * terminates or obtains more work.  The grid size \p p is constant,
+     * loosely corresponding to the number of thread blocks that may actively
+     * reside on the target device.
+     */
+    GRID_MAPPING_DYNAMIC,
+};
+
+
+/** @} */       // end group GridModule
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
+
diff --git a/lib/kokkos/TPL/cub/grid/grid_queue.cuh b/lib/kokkos/TPL/cub/grid/grid_queue.cuh
new file mode 100755
index 0000000000..009260d87b
--- /dev/null
+++ b/lib/kokkos/TPL/cub/grid/grid_queue.cuh
@@ -0,0 +1,207 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * cub::GridQueue is a descriptor utility for dynamic queue management.
+ */
+
+#pragma once
+
+#include "../util_namespace.cuh"
+#include "../util_debug.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+/**
+ * \addtogroup GridModule
+ * @{
+ */
+
+
+/**
+ * \brief GridQueue is a descriptor utility for dynamic queue management.
+ *
+ * \par Overview
+ * GridQueue descriptors provides abstractions for "filling" or
+ * "draining" globally-shared vectors.
+ *
+ * \par
+ * A "filling" GridQueue works by atomically-adding to a zero-initialized counter,
+ * returning a unique offset for the calling thread to write its items.
+ * The GridQueue maintains the total "fill-size".  The fill counter must be reset
+ * using GridQueue::ResetFill by the host or kernel instance prior to the kernel instance that
+ * will be filling.
+ *
+ * \par
+ * Similarly a "draining" GridQueue works by works by atomically-incrementing a
+ * zero-initialized counter, returning a unique offset for the calling thread to
+ * read its items. Threads can safely drain until the array's logical fill-size is
+ * exceeded.  The drain counter must be reset using GridQueue::ResetDrain or
+ * GridQueue::ResetDrainAfterFill by the host or kernel instance prior to the kernel instance that
+ * will be filling.  (For dynamic work distribution of existing data, the corresponding fill-size
+ * is simply the number of elements in the array.)
+ *
+ * \par
+ * Iterative work management can be implemented simply with a pair of flip-flopping
+ * work buffers, each with an associated set of fill and drain GridQueue descriptors.
+ *
+ * \tparam SizeT Integer type for array indexing
+ */
+template <typename SizeT>
+class GridQueue
+{
+private:
+
+    /// Counter indices
+    enum
+    {
+        FILL    = 0,
+        DRAIN   = 1,
+    };
+
+    /// Pair of counters
+    SizeT *d_counters;
+
+public:
+
+    /// Returns the device allocation size in bytes needed to construct a GridQueue instance
+    __host__ __device__ __forceinline__
+    static size_t AllocationSize()
+    {
+        return sizeof(SizeT) * 2;
+    }
+
+
+    /// Constructs an invalid GridQueue descriptor around the device storage allocation
+    __host__ __device__ __forceinline__ GridQueue(
+        void *d_storage)                    ///< Device allocation to back the GridQueue.  Must be at least as big as <tt>AllocationSize()</tt>.
+    :
+        d_counters((SizeT*) d_storage)
+    {}
+
+
+    /// This operation resets the drain so that it may advance to meet the existing fill-size.  To be called by the host or by a kernel prior to that which will be draining.
+    __host__ __device__ __forceinline__ cudaError_t ResetDrainAfterFill(cudaStream_t stream = 0)
+    {
+#ifdef __CUDA_ARCH__
+        d_counters[DRAIN] = 0;
+        return cudaSuccess;
+#else
+        return ResetDrain(0, stream);
+#endif
+    }
+
+    /// This operation sets the fill-size and resets the drain counter, preparing the GridQueue for draining in the next kernel instance.  To be called by the host or by a kernel prior to that which will be draining.
+    __host__ __device__ __forceinline__ cudaError_t ResetDrain(
+        SizeT fill_size,
+        cudaStream_t stream = 0)
+    {
+#ifdef __CUDA_ARCH__
+        d_counters[FILL] = fill_size;
+        d_counters[DRAIN] = 0;
+        return cudaSuccess;
+#else
+        SizeT counters[2];
+        counters[FILL] = fill_size;
+        counters[DRAIN] = 0;
+        return CubDebug(cudaMemcpyAsync(d_counters, counters, sizeof(SizeT) * 2, cudaMemcpyHostToDevice, stream));
+#endif
+    }
+
+
+    /// This operation resets the fill counter.  To be called by the host or by a kernel prior to that which will be filling.
+    __host__ __device__ __forceinline__ cudaError_t ResetFill()
+    {
+#ifdef __CUDA_ARCH__
+        d_counters[FILL] = 0;
+        return cudaSuccess;
+#else
+        return CubDebug(cudaMemset(d_counters + FILL, 0, sizeof(SizeT)));
+#endif
+    }
+
+
+    /// Returns the fill-size established by the parent or by the previous kernel.
+    __host__ __device__ __forceinline__ cudaError_t FillSize(
+        SizeT &fill_size,
+        cudaStream_t stream = 0)
+    {
+#ifdef __CUDA_ARCH__
+        fill_size = d_counters[FILL];
+#else
+        return CubDebug(cudaMemcpyAsync(&fill_size, d_counters + FILL, sizeof(SizeT), cudaMemcpyDeviceToHost, stream));
+#endif
+    }
+
+
+    /// Drain num_items.  Returns offset from which to read items.
+    __device__ __forceinline__ SizeT Drain(SizeT num_items)
+    {
+        return atomicAdd(d_counters + DRAIN, num_items);
+    }
+
+
+    /// Fill num_items.  Returns offset from which to write items.
+    __device__ __forceinline__ SizeT Fill(SizeT num_items)
+    {
+        return atomicAdd(d_counters + FILL, num_items);
+    }
+};
+
+
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+
+/**
+ * Reset grid queue (call with 1 block of 1 thread)
+ */
+template <typename SizeT>
+__global__ void ResetDrainKernel(
+    GridQueue<SizeT>    grid_queue,
+    SizeT               num_items)
+{
+    grid_queue.ResetDrain(num_items);
+}
+
+
+
+#endif // DOXYGEN_SHOULD_SKIP_THIS
+
+
+/** @} */       // end group GridModule
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
+
+
diff --git a/lib/kokkos/TPL/cub/host/spinlock.cuh b/lib/kokkos/TPL/cub/host/spinlock.cuh
new file mode 100755
index 0000000000..5621b6f1a3
--- /dev/null
+++ b/lib/kokkos/TPL/cub/host/spinlock.cuh
@@ -0,0 +1,123 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ *
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ *
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * Simple x86/x64 atomic spinlock, portable across MS Windows (cl.exe) & Linux (g++)
+ */
+
+
+#pragma once
+
+#if defined(_WIN32) || defined(_WIN64)
+    #include <intrin.h>
+    #include <windows.h>
+    #undef small            // Windows is terrible for polluting macro namespace
+
+    /**
+     * Compiler read/write barrier
+     */
+    #pragma intrinsic(_ReadWriteBarrier)
+
+#endif
+
+#include "../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+#if defined(_MSC_VER)
+
+    // Microsoft VC++
+    typedef long Spinlock;
+
+#else
+
+    // GNU g++
+    typedef int Spinlock;
+
+    /**
+     * Compiler read/write barrier
+     */
+    __forceinline__ void _ReadWriteBarrier()
+    {
+        __sync_synchronize();
+    }
+
+    /**
+     * Atomic exchange
+     */
+    __forceinline__ long _InterlockedExchange(volatile int * const Target, const int Value)
+    {
+        // NOTE: __sync_lock_test_and_set would be an acquire barrier, so we force a full barrier
+        _ReadWriteBarrier();
+        return __sync_lock_test_and_set(Target, Value);
+    }
+
+    /**
+     * Pause instruction to prevent excess processor bus usage
+     */
+    __forceinline__ void YieldProcessor()
+    {
+#ifndef __arm__
+        asm volatile("pause\n": : :"memory");
+#endif  // __arm__
+    }
+
+#endif  // defined(_MSC_VER)
+
+/**
+ * Return when the specified spinlock has been acquired
+ */
+__forceinline__ void Lock(volatile Spinlock *lock)
+{
+    while (1)
+    {
+        if (!_InterlockedExchange(lock, 1)) return;
+        while (*lock) YieldProcessor();
+    }
+}
+
+
+/**
+ * Release the specified spinlock
+ */
+__forceinline__ void Unlock(volatile Spinlock *lock)
+{
+    _ReadWriteBarrier();
+    *lock = 0;
+}
+
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
+
diff --git a/lib/kokkos/TPL/cub/thread/thread_load.cuh b/lib/kokkos/TPL/cub/thread/thread_load.cuh
new file mode 100755
index 0000000000..ee112b9d5c
--- /dev/null
+++ b/lib/kokkos/TPL/cub/thread/thread_load.cuh
@@ -0,0 +1,429 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * Thread utilities for reading memory using PTX cache modifiers.
+ */
+
+#pragma once
+
+#include <cuda.h>
+
+#include <iterator>
+
+#include "../util_ptx.cuh"
+#include "../util_type.cuh"
+#include "../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+/**
+ * \addtogroup IoModule
+ * @{
+ */
+
+//-----------------------------------------------------------------------------
+// Tags and constants
+//-----------------------------------------------------------------------------
+
+/**
+ * \brief Enumeration of PTX cache-modifiers for memory load operations.
+ */
+enum PtxLoadModifier
+{
+    LOAD_DEFAULT,       ///< Default (no modifier)
+    LOAD_CA,            ///< Cache at all levels
+    LOAD_CG,            ///< Cache at global level
+    LOAD_CS,            ///< Cache streaming (likely to be accessed once)
+    LOAD_CV,            ///< Cache as volatile (including cached system lines)
+    LOAD_LDG,           ///< Cache as texture
+    LOAD_VOLATILE,      ///< Volatile (any memory space)
+};
+
+
+/**
+ * \name Simple I/O
+ * @{
+ */
+
+/**
+ * \brief Thread utility for reading memory using cub::PtxLoadModifier cache modifiers.
+ *
+ * Cache modifiers will only be effected for built-in types (i.e., C++
+ * primitives and CUDA vector-types).
+ *
+ * For example:
+ * \par
+ * \code
+ * #include <cub/cub.cuh>
+ *
+ * // 32-bit load using cache-global modifier:
+ * int *d_in;
+ * int val = cub::ThreadLoad<cub::LOAD_CA>(d_in + threadIdx.x);
+ *
+ * // 16-bit load using default modifier
+ * short *d_in;
+ * short val = cub::ThreadLoad<cub::LOAD_DEFAULT>(d_in + threadIdx.x);
+ *
+ * // 256-bit load using cache-volatile modifier
+ * double4 *d_in;
+ * double4 val = cub::ThreadLoad<cub::LOAD_CV>(d_in + threadIdx.x);
+ *
+ * // 96-bit load using default cache modifier (ignoring LOAD_CS)
+ * struct TestFoo { bool a; short b; };
+ * TestFoo *d_struct;
+ * TestFoo val = cub::ThreadLoad<cub::LOAD_CS>(d_in + threadIdx.x);
+ * \endcode
+ *
+ */
+template <
+    PtxLoadModifier MODIFIER,
+    typename InputIteratorRA>
+__device__ __forceinline__ typename std::iterator_traits<InputIteratorRA>::value_type ThreadLoad(InputIteratorRA itr);
+
+
+//@}  end member group
+
+
+
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+
+/**
+ * Define a int4 (16B) ThreadLoad specialization for the given PTX load modifier
+ */
+#define CUB_LOAD_16(cub_modifier, ptx_modifier)                                             \
+    template<>                                                                              \
+    __device__ __forceinline__ int4 ThreadLoad<cub_modifier, int4*>(int4* ptr)              \
+    {                                                                                       \
+        int4 retval;                                                                        \
+        asm volatile ("ld."#ptx_modifier".v4.s32 {%0, %1, %2, %3}, [%4];" :                 \
+            "=r"(retval.x),                                                                 \
+            "=r"(retval.y),                                                                 \
+            "=r"(retval.z),                                                                 \
+            "=r"(retval.w) :                                                                \
+            _CUB_ASM_PTR_(ptr));                                                            \
+        return retval;                                                                      \
+    }                                                                                       \
+    template<>                                                                              \
+    __device__ __forceinline__ longlong2 ThreadLoad<cub_modifier, longlong2*>(longlong2* ptr)              \
+    {                                                                                       \
+        longlong2 retval;                                                                   \
+        asm volatile ("ld."#ptx_modifier".v2.s64 {%0, %1}, [%2];" :                         \
+            "=l"(retval.x),                                                                 \
+            "=l"(retval.y) :                                                                \
+            _CUB_ASM_PTR_(ptr));                                                            \
+        return retval;                                                                      \
+    }
+
+/**
+ * Define a int2 (8B) ThreadLoad specialization for the given PTX load modifier
+ */
+#define CUB_LOAD_8(cub_modifier, ptx_modifier)                                              \
+    template<>                                                                              \
+    __device__ __forceinline__ short4 ThreadLoad<cub_modifier, short4*>(short4* ptr)        \
+    {                                                                                       \
+        short4 retval;                                                                      \
+        asm volatile ("ld."#ptx_modifier".v4.s16 {%0, %1, %2, %3}, [%4];" :                 \
+            "=h"(retval.x),                                                                 \
+            "=h"(retval.y),                                                                 \
+            "=h"(retval.z),                                                                 \
+            "=h"(retval.w) :                                                                \
+            _CUB_ASM_PTR_(ptr));                                                            \
+        return retval;                                                                      \
+    }                                                                                       \
+    template<>                                                                              \
+    __device__ __forceinline__ int2 ThreadLoad<cub_modifier, int2*>(int2* ptr)              \
+    {                                                                                       \
+        int2 retval;                                                                        \
+        asm volatile ("ld."#ptx_modifier".v2.s32 {%0, %1}, [%2];" :                         \
+            "=r"(retval.x),                                                                 \
+            "=r"(retval.y) :                                                                \
+            _CUB_ASM_PTR_(ptr));                                                            \
+        return retval;                                                                      \
+    }                                                                                       \
+    template<>                                                                              \
+    __device__ __forceinline__ long long ThreadLoad<cub_modifier, long long*>(long long* ptr)                 \
+    {                                                                                       \
+        long long retval;                                                                   \
+        asm volatile ("ld."#ptx_modifier".s64 %0, [%1];" :                                  \
+            "=l"(retval) :                                                                  \
+            _CUB_ASM_PTR_(ptr));                                                            \
+        return retval;                                                                      \
+    }
+
+/**
+ * Define a int (4B) ThreadLoad specialization for the given PTX load modifier
+ */
+#define CUB_LOAD_4(cub_modifier, ptx_modifier)                                              \
+    template<>                                                                              \
+    __device__ __forceinline__ int ThreadLoad<cub_modifier, int*>(int* ptr)                 \
+    {                                                                                       \
+        int retval;                                                                         \
+        asm volatile ("ld."#ptx_modifier".s32 %0, [%1];" :                                  \
+            "=r"(retval) :                                                                  \
+            _CUB_ASM_PTR_(ptr));                                                            \
+        return retval;                                                                      \
+    }
+
+
+/**
+ * Define a short (2B) ThreadLoad specialization for the given PTX load modifier
+ */
+#define CUB_LOAD_2(cub_modifier, ptx_modifier)                                              \
+    template<>                                                                              \
+    __device__ __forceinline__ short ThreadLoad<cub_modifier, short*>(short* ptr)           \
+    {                                                                                       \
+        short retval;                                                                       \
+        asm volatile ("ld."#ptx_modifier".s16 %0, [%1];" :                                  \
+            "=h"(retval) :                                                                  \
+            _CUB_ASM_PTR_(ptr));                                                            \
+        return retval;                                                                      \
+    }
+
+
+/**
+ * Define a char (1B) ThreadLoad specialization for the given PTX load modifier
+ */
+#define CUB_LOAD_1(cub_modifier, ptx_modifier)                                              \
+    template<>                                                                              \
+    __device__ __forceinline__ char ThreadLoad<cub_modifier, char*>(char* ptr)              \
+    {                                                                                       \
+        short retval;                                                                       \
+        asm volatile (                                                                      \
+        "{"                                                                                 \
+        "   .reg .s8 datum;"                                                                \
+        "    ld."#ptx_modifier".s8 datum, [%1];"                                            \
+        "    cvt.s16.s8 %0, datum;"                                                         \
+        "}" :                                                                               \
+            "=h"(retval) :                                                                  \
+            _CUB_ASM_PTR_(ptr));                                                            \
+        return (char) retval;                                                               \
+    }
+
+
+/**
+ * Define powers-of-two ThreadLoad specializations for the given PTX load modifier
+ */
+#define CUB_LOAD_ALL(cub_modifier, ptx_modifier)                                            \
+    CUB_LOAD_16(cub_modifier, ptx_modifier)                                                 \
+    CUB_LOAD_8(cub_modifier, ptx_modifier)                                                  \
+    CUB_LOAD_4(cub_modifier, ptx_modifier)                                                  \
+    CUB_LOAD_2(cub_modifier, ptx_modifier)                                                  \
+    CUB_LOAD_1(cub_modifier, ptx_modifier)                                                  \
+
+
+/**
+ * Define ThreadLoad specializations for the various PTX load modifiers
+ */
+#if CUB_PTX_ARCH >= 200
+    CUB_LOAD_ALL(LOAD_CA, ca)
+    CUB_LOAD_ALL(LOAD_CG, cg)
+    CUB_LOAD_ALL(LOAD_CS, cs)
+    CUB_LOAD_ALL(LOAD_CV, cv)
+#else
+    // LOAD_CV on SM10-13 uses "volatile.global" to ensure reads from last level
+    CUB_LOAD_ALL(LOAD_CV, volatile.global)
+#endif
+#if CUB_PTX_ARCH >= 350
+    CUB_LOAD_ALL(LOAD_LDG, global.nc)
+#endif
+
+
+/// Helper structure for templated load iteration (inductive case)
+template <PtxLoadModifier MODIFIER, int COUNT, int MAX>
+struct IterateThreadLoad
+{
+    template <typename T>
+    static __device__ __forceinline__ void Load(T *ptr, T *vals)
+    {
+        vals[COUNT] = ThreadLoad<MODIFIER>(ptr + COUNT);
+        IterateThreadLoad<MODIFIER, COUNT + 1, MAX>::Load(ptr, vals);
+    }
+};
+
+/// Helper structure for templated load iteration (termination case)
+template <PtxLoadModifier MODIFIER, int MAX>
+struct IterateThreadLoad<MODIFIER, MAX, MAX>
+{
+    template <typename T>
+    static __device__ __forceinline__ void Load(T *ptr, T *vals) {}
+};
+
+
+
+/**
+ * Load with LOAD_DEFAULT on iterator types
+ */
+template <typename InputIteratorRA>
+__device__ __forceinline__ typename std::iterator_traits<InputIteratorRA>::value_type ThreadLoad(
+    InputIteratorRA         itr,
+    Int2Type<LOAD_DEFAULT>  modifier,
+    Int2Type<false>         is_pointer)
+{
+    return *itr;
+}
+
+
+/**
+ * Load with LOAD_DEFAULT on pointer types
+ */
+template <typename T>
+__device__ __forceinline__ T ThreadLoad(
+    T                       *ptr,
+    Int2Type<LOAD_DEFAULT>  modifier,
+    Int2Type<true>          is_pointer)
+{
+    return *ptr;
+}
+
+
+/**
+ * Load with LOAD_VOLATILE on primitive pointer types
+ */
+template <typename T>
+__device__ __forceinline__ T ThreadLoadVolatile(
+    T                       *ptr,
+    Int2Type<true>          is_primitive)
+{
+    T retval = *reinterpret_cast<volatile T*>(ptr);
+
+#if (CUB_PTX_ARCH <= 130)
+    if (sizeof(T) == 1) __threadfence_block();
+#endif
+
+    return retval;
+}
+
+
+/**
+ * Load with LOAD_VOLATILE on non-primitive pointer types
+ */
+template <typename T>
+__device__ __forceinline__ T ThreadLoadVolatile(
+    T                       *ptr,
+    Int2Type<false>          is_primitive)
+{
+    typedef typename WordAlignment<T>::VolatileWord VolatileWord;   // Word type for memcopying
+    enum { NUM_WORDS = sizeof(T) / sizeof(VolatileWord) };
+
+    // Memcopy from aliased source into array of uninitialized words
+    typename WordAlignment<T>::UninitializedVolatileWords words;
+
+    #pragma unroll
+    for (int i = 0; i < NUM_WORDS; ++i)
+        words.buf[i] = reinterpret_cast<volatile VolatileWord*>(ptr)[i];
+
+    // Load from words
+    return *reinterpret_cast<T*>(words.buf);
+}
+
+
+/**
+ * Load with LOAD_VOLATILE on pointer types
+ */
+template <typename T>
+__device__ __forceinline__ T ThreadLoad(
+    T                       *ptr,
+    Int2Type<LOAD_VOLATILE> modifier,
+    Int2Type<true>          is_pointer)
+{
+    return ThreadLoadVolatile(ptr, Int2Type<Traits<T>::PRIMITIVE>());
+}
+
+
+#if (CUB_PTX_ARCH <= 130)
+
+/**
+ * Load with LOAD_CG uses LOAD_CV in pre-SM20 PTX to ensure coherent reads when run on newer architectures with L1
+ */
+template <typename T>
+__device__ __forceinline__ T ThreadLoad(
+    T                       *ptr,
+    Int2Type<LOAD_CG>       modifier,
+    Int2Type<true>          is_pointer)
+{
+    return ThreadLoad<LOAD_CV>(ptr);
+}
+
+#endif  // (CUB_PTX_ARCH <= 130)
+
+
+/**
+ * Load with arbitrary MODIFIER on pointer types
+ */
+template <typename T, int MODIFIER>
+__device__ __forceinline__ T ThreadLoad(
+    T                       *ptr,
+    Int2Type<MODIFIER>      modifier,
+    Int2Type<true>          is_pointer)
+{
+    typedef typename WordAlignment<T>::DeviceWord DeviceWord;
+    enum { NUM_WORDS = sizeof(T) / sizeof(DeviceWord) };
+
+    // Memcopy from aliased source into array of uninitialized words
+    typename WordAlignment<T>::UninitializedDeviceWords words;
+
+    IterateThreadLoad<PtxLoadModifier(MODIFIER), 0, NUM_WORDS>::Load(
+        reinterpret_cast<DeviceWord*>(ptr),
+        words.buf);
+
+    // Load from words
+    return *reinterpret_cast<T*>(words.buf);
+}
+
+
+/**
+ * Generic ThreadLoad definition
+ */
+template <
+    PtxLoadModifier MODIFIER,
+    typename InputIteratorRA>
+__device__ __forceinline__ typename std::iterator_traits<InputIteratorRA>::value_type ThreadLoad(InputIteratorRA itr)
+{
+    return ThreadLoad(
+        itr,
+        Int2Type<MODIFIER>(),
+        Int2Type<IsPointer<InputIteratorRA>::VALUE>());
+}
+
+
+
+#endif // DOXYGEN_SHOULD_SKIP_THIS
+
+
+/** @} */       // end group IoModule
+
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/thread/thread_operators.cuh b/lib/kokkos/TPL/cub/thread/thread_operators.cuh
new file mode 100755
index 0000000000..bfb3d7c1b5
--- /dev/null
+++ b/lib/kokkos/TPL/cub/thread/thread_operators.cuh
@@ -0,0 +1,145 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * Simple binary operator functor types
+ */
+
+/******************************************************************************
+ * Simple functor operators
+ ******************************************************************************/
+
+#pragma once
+
+#include "../util_macro.cuh"
+#include "../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+/**
+ * \addtogroup ThreadModule
+ * @{
+ */
+
+/**
+ * \brief Default equality functor
+ */
+struct Equality
+{
+    /// Boolean equality operator, returns <tt>(a == b)</tt>
+    template <typename T>
+    __host__ __device__ __forceinline__ bool operator()(const T &a, const T &b)
+    {
+        return a == b;
+    }
+};
+
+
+/**
+ * \brief Default inequality functor
+ */
+struct Inequality
+{
+    /// Boolean inequality operator, returns <tt>(a != b)</tt>
+    template <typename T>
+    __host__ __device__ __forceinline__ bool operator()(const T &a, const T &b)
+    {
+        return a != b;
+    }
+};
+
+
+/**
+ * \brief Default sum functor
+ */
+struct Sum
+{
+    /// Boolean sum operator, returns <tt>a + b</tt>
+    template <typename T>
+    __host__ __device__ __forceinline__ T operator()(const T &a, const T &b)
+    {
+        return a + b;
+    }
+};
+
+
+/**
+ * \brief Default max functor
+ */
+struct Max
+{
+    /// Boolean max operator, returns <tt>(a > b) ? a : b</tt>
+    template <typename T>
+    __host__ __device__ __forceinline__ T operator()(const T &a, const T &b)
+    {
+        return CUB_MAX(a, b);
+    }
+};
+
+
+/**
+ * \brief Default min functor
+ */
+struct Min
+{
+    /// Boolean min operator, returns <tt>(a < b) ? a : b</tt>
+    template <typename T>
+    __host__ __device__ __forceinline__ T operator()(const T &a, const T &b)
+    {
+        return CUB_MIN(a, b);
+    }
+};
+
+
+/**
+ * \brief Default cast functor
+ */
+template <typename B>
+struct Cast
+{
+    /// Boolean max operator, returns <tt>(a > b) ? a : b</tt>
+    template <typename A>
+    __host__ __device__ __forceinline__ B operator()(const A &a)
+    {
+        return (B) a;
+    }
+};
+
+
+
+/** @} */       // end group ThreadModule
+
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/thread/thread_reduce.cuh b/lib/kokkos/TPL/cub/thread/thread_reduce.cuh
new file mode 100755
index 0000000000..374fd77ae1
--- /dev/null
+++ b/lib/kokkos/TPL/cub/thread/thread_reduce.cuh
@@ -0,0 +1,145 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * Thread utilities for sequential reduction over statically-sized array types
+ */
+
+#pragma once
+
+#include "../thread/thread_operators.cuh"
+#include "../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+/**
+ * \addtogroup ThreadModule
+ * @{
+ */
+
+/**
+ * \name Sequential reduction over statically-sized array types
+ * @{
+ */
+
+/**
+ * \brief Perform a sequential reduction over \p LENGTH elements of the \p input array, seeded with the specified \p prefix.  The aggregate is returned.
+ *
+ * \tparam LENGTH     Length of input array
+ * \tparam T          <b>[inferred]</b> The data type to be reduced.
+ * \tparam ScanOp     <b>[inferred]</b> Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+ */
+template <
+    int         LENGTH,
+    typename    T,
+    typename    ReductionOp>
+__device__ __forceinline__ T ThreadReduce(
+    T*          input,                  ///< [in] Input array
+    ReductionOp reduction_op,           ///< [in] Binary reduction operator
+    T           prefix)                 ///< [in] Prefix to seed reduction with
+{
+    #pragma unroll
+    for (int i = 0; i < LENGTH; ++i)
+    {
+        prefix = reduction_op(prefix, input[i]);
+    }
+
+    return prefix;
+}
+
+
+/**
+ * \brief Perform a sequential reduction over \p LENGTH elements of the \p input array.  The aggregate is returned.
+ *
+ * \tparam LENGTH     Length of input array
+ * \tparam T          <b>[inferred]</b> The data type to be reduced.
+ * \tparam ScanOp     <b>[inferred]</b> Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+ */
+template <
+    int         LENGTH,
+    typename    T,
+    typename    ReductionOp>
+__device__ __forceinline__ T ThreadReduce(
+    T*          input,                  ///< [in] Input array
+    ReductionOp reduction_op)           ///< [in] Binary reduction operator
+{
+    T prefix = input[0];
+    return ThreadReduce<LENGTH - 1>(input + 1, reduction_op, prefix);
+}
+
+
+/**
+ * \brief Perform a sequential reduction over the statically-sized \p input array, seeded with the specified \p prefix.  The aggregate is returned.
+ *
+ * \tparam LENGTH     <b>[inferred]</b> Length of \p input array
+ * \tparam T          <b>[inferred]</b> The data type to be reduced.
+ * \tparam ScanOp     <b>[inferred]</b> Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+ */
+template <
+    int         LENGTH,
+    typename    T,
+    typename    ReductionOp>
+__device__ __forceinline__ T ThreadReduce(
+    T           (&input)[LENGTH],       ///< [in] Input array
+    ReductionOp reduction_op,           ///< [in] Binary reduction operator
+    T           prefix)                 ///< [in] Prefix to seed reduction with
+{
+    return ThreadReduce<LENGTH>(input, reduction_op, prefix);
+}
+
+
+/**
+ * \brief Serial reduction with the specified operator
+ *
+ * \tparam LENGTH     <b>[inferred]</b> Length of \p input array
+ * \tparam T          <b>[inferred]</b> The data type to be reduced.
+ * \tparam ScanOp     <b>[inferred]</b> Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+ */
+template <
+    int         LENGTH,
+    typename    T,
+    typename    ReductionOp>
+__device__ __forceinline__ T ThreadReduce(
+    T           (&input)[LENGTH],       ///< [in] Input array
+    ReductionOp reduction_op)           ///< [in] Binary reduction operator
+{
+    return ThreadReduce<LENGTH>((T*) input, reduction_op);
+}
+
+
+//@}  end member group
+
+/** @} */       // end group ThreadModule
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/thread/thread_scan.cuh b/lib/kokkos/TPL/cub/thread/thread_scan.cuh
new file mode 100755
index 0000000000..b43bbcf00e
--- /dev/null
+++ b/lib/kokkos/TPL/cub/thread/thread_scan.cuh
@@ -0,0 +1,231 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * Thread utilities for sequential prefix scan over statically-sized array types
+ */
+
+#pragma once
+
+#include "../thread/thread_operators.cuh"
+#include "../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+/**
+ * \addtogroup ThreadModule
+ * @{
+ */
+
+/**
+ * \name Sequential prefix scan over statically-sized array types
+ * @{
+ */
+
+/**
+ * \brief Perform a sequential exclusive prefix scan over \p LENGTH elements of the \p input array, seeded with the specified \p prefix.  The aggregate is returned.
+ *
+ * \tparam LENGTH     Length of \p input and \p output arrays
+ * \tparam T          <b>[inferred]</b> The data type to be scanned.
+ * \tparam ScanOp     <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+ */
+template <
+    int         LENGTH,
+    typename    T,
+    typename    ScanOp>
+__device__ __forceinline__ T ThreadScanExclusive(
+    T           *input,                 ///< [in] Input array
+    T           *output,                ///< [out] Output array (may be aliased to \p input)
+    ScanOp      scan_op,                ///< [in] Binary scan operator
+    T           prefix,                 ///< [in] Prefix to seed scan with
+    bool        apply_prefix = true)    ///< [in] Whether or not the calling thread should apply its prefix.  If not, the first output element is undefined.  (Handy for preventing thread-0 from applying a prefix.)
+{
+    T inclusive = input[0];
+    if (apply_prefix)
+    {
+        inclusive = scan_op(prefix, inclusive);
+    }
+    output[0] = prefix;
+    T exclusive = inclusive;
+
+    #pragma unroll
+    for (int i = 1; i < LENGTH; ++i)
+    {
+        inclusive = scan_op(exclusive, input[i]);
+        output[i] = exclusive;
+        exclusive = inclusive;
+    }
+
+    return inclusive;
+}
+
+
+/**
+ * \brief Perform a sequential exclusive prefix scan over the statically-sized \p input array, seeded with the specified \p prefix.  The aggregate is returned.
+ *
+ * \tparam LENGTH     <b>[inferred]</b> Length of \p input and \p output arrays
+ * \tparam T          <b>[inferred]</b> The data type to be scanned.
+ * \tparam ScanOp     <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+ */
+template <
+    int         LENGTH,
+    typename    T,
+    typename    ScanOp>
+__device__ __forceinline__ T ThreadScanExclusive(
+    T           (&input)[LENGTH],       ///< [in] Input array
+    T           (&output)[LENGTH],      ///< [out] Output array (may be aliased to \p input)
+    ScanOp      scan_op,                ///< [in] Binary scan operator
+    T           prefix,                 ///< [in] Prefix to seed scan with
+    bool        apply_prefix = true)    ///< [in] Whether or not the calling thread should apply its prefix.  (Handy for preventing thread-0 from applying a prefix.)
+{
+    return ThreadScanExclusive<LENGTH>((T*) input, (T*) output, scan_op, prefix);
+}
+
+
+/**
+ * \brief Perform a sequential inclusive prefix scan over \p LENGTH elements of the \p input array.  The aggregate is returned.
+ *
+ * \tparam LENGTH     Length of \p input and \p output arrays
+ * \tparam T          <b>[inferred]</b> The data type to be scanned.
+ * \tparam ScanOp     <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+ */
+template <
+    int         LENGTH,
+    typename    T,
+    typename    ScanOp>
+__device__ __forceinline__ T ThreadScanInclusive(
+    T           *input,                 ///< [in] Input array
+    T           *output,                ///< [out] Output array (may be aliased to \p input)
+    ScanOp      scan_op)                ///< [in] Binary scan operator
+{
+    T inclusive = input[0];
+    output[0] = inclusive;
+
+    // Continue scan
+    #pragma unroll
+    for (int i = 0; i < LENGTH; ++i)
+    {
+        inclusive = scan_op(inclusive, input[i]);
+        output[i] = inclusive;
+    }
+
+    return inclusive;
+}
+
+
+/**
+ * \brief Perform a sequential inclusive prefix scan over the statically-sized \p input array.  The aggregate is returned.
+ *
+ * \tparam LENGTH     <b>[inferred]</b> Length of \p input and \p output arrays
+ * \tparam T          <b>[inferred]</b> The data type to be scanned.
+ * \tparam ScanOp     <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+ */
+template <
+    int         LENGTH,
+    typename    T,
+    typename    ScanOp>
+__device__ __forceinline__ T ThreadScanInclusive(
+    T           (&input)[LENGTH],       ///< [in] Input array
+    T           (&output)[LENGTH],      ///< [out] Output array (may be aliased to \p input)
+    ScanOp      scan_op)                ///< [in] Binary scan operator
+{
+    return ThreadScanInclusive<LENGTH>((T*) input, (T*) output, scan_op);
+}
+
+
+/**
+ * \brief Perform a sequential inclusive prefix scan over \p LENGTH elements of the \p input array, seeded with the specified \p prefix.  The aggregate is returned.
+ *
+ * \tparam LENGTH     Length of \p input and \p output arrays
+ * \tparam T          <b>[inferred]</b> The data type to be scanned.
+ * \tparam ScanOp     <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+ */
+template <
+    int         LENGTH,
+    typename    T,
+    typename    ScanOp>
+__device__ __forceinline__ T ThreadScanInclusive(
+    T           *input,                 ///< [in] Input array
+    T           *output,                ///< [out] Output array (may be aliased to \p input)
+    ScanOp      scan_op,                ///< [in] Binary scan operator
+    T           prefix,                 ///< [in] Prefix to seed scan with
+    bool        apply_prefix = true)    ///< [in] Whether or not the calling thread should apply its prefix.  (Handy for preventing thread-0 from applying a prefix.)
+{
+    T inclusive = input[0];
+    if (apply_prefix)
+    {
+        inclusive = scan_op(prefix, inclusive);
+    }
+    output[0] = inclusive;
+
+    // Continue scan
+    #pragma unroll
+    for (int i = 1; i < LENGTH; ++i)
+    {
+        inclusive = scan_op(inclusive, input[i]);
+        output[i] = inclusive;
+    }
+
+    return inclusive;
+}
+
+
+/**
+ * \brief Perform a sequential inclusive prefix scan over the statically-sized \p input array, seeded with the specified \p prefix.  The aggregate is returned.
+ *
+ * \tparam LENGTH     <b>[inferred]</b> Length of \p input and \p output arrays
+ * \tparam T          <b>[inferred]</b> The data type to be scanned.
+ * \tparam ScanOp     <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+ */
+template <
+    int         LENGTH,
+    typename    T,
+    typename    ScanOp>
+__device__ __forceinline__ T ThreadScanInclusive(
+    T           (&input)[LENGTH],       ///< [in] Input array
+    T           (&output)[LENGTH],      ///< [out] Output array (may be aliased to \p input)
+    ScanOp      scan_op,                ///< [in] Binary scan operator
+    T           prefix,                 ///< [in] Prefix to seed scan with
+    bool        apply_prefix = true)    ///< [in] Whether or not the calling thread should apply its prefix.  (Handy for preventing thread-0 from applying a prefix.)
+{
+    return ThreadScanInclusive<LENGTH>((T*) input, (T*) output, scan_op, prefix, apply_prefix);
+}
+
+
+//@}  end member group
+
+/** @} */       // end group ThreadModule
+
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/thread/thread_store.cuh b/lib/kokkos/TPL/cub/thread/thread_store.cuh
new file mode 100755
index 0000000000..8d39e07b1d
--- /dev/null
+++ b/lib/kokkos/TPL/cub/thread/thread_store.cuh
@@ -0,0 +1,412 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * Thread utilities for writing memory using PTX cache modifiers.
+ */
+
+#pragma once
+
+#include <cuda.h>
+
+#include "../util_ptx.cuh"
+#include "../util_type.cuh"
+#include "../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+/**
+ * \addtogroup IoModule
+ * @{
+ */
+
+
+//-----------------------------------------------------------------------------
+// Tags and constants
+//-----------------------------------------------------------------------------
+
+/**
+ * \brief Enumeration of PTX cache-modifiers for memory store operations.
+ */
+enum PtxStoreModifier
+{
+    STORE_DEFAULT,              ///< Default (no modifier)
+    STORE_WB,                   ///< Cache write-back all coherent levels
+    STORE_CG,                   ///< Cache at global level
+    STORE_CS,                   ///< Cache streaming (likely to be accessed once)
+    STORE_WT,                   ///< Cache write-through (to system memory)
+    STORE_VOLATILE,             ///< Volatile shared (any memory space)
+};
+
+
+/**
+ * \name Simple I/O
+ * @{
+ */
+
+/**
+ * \brief Thread utility for writing memory using cub::PtxStoreModifier cache modifiers.
+ *
+ * Cache modifiers will only be effected for built-in types (i.e., C++
+ * primitives and CUDA vector-types).
+ *
+ * For example:
+ * \par
+ * \code
+ * #include <cub/cub.cuh>
+ *
+ * // 32-bit store using cache-global modifier:
+ * int *d_out;
+ * int val;
+ * cub::ThreadStore<cub::STORE_CG>(d_out + threadIdx.x, val);
+ *
+ * // 16-bit store using default modifier
+ * short *d_out;
+ * short val;
+ * cub::ThreadStore<cub::STORE_DEFAULT>(d_out + threadIdx.x, val);
+ *
+ * // 256-bit store using write-through modifier
+ * double4 *d_out;
+ * double4 val;
+ * cub::ThreadStore<cub::STORE_WT>(d_out + threadIdx.x, val);
+ *
+ * // 96-bit store using default cache modifier (ignoring STORE_CS)
+ * struct TestFoo { bool a; short b; };
+ * TestFoo *d_struct;
+ * TestFoo val;
+ * cub::ThreadStore<cub::STORE_CS>(d_out + threadIdx.x, val);
+ * \endcode
+ *
+ */
+template <
+    PtxStoreModifier MODIFIER,
+    typename OutputIteratorRA,
+    typename T>
+__device__ __forceinline__ void ThreadStore(OutputIteratorRA itr, T val);
+
+
+//@}  end member group
+
+
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+
+/**
+ * Define a int4 (16B) ThreadStore specialization for the given PTX load modifier
+ */
+#define CUB_STORE_16(cub_modifier, ptx_modifier)                                            \
+    template<>                                                                              \
+    __device__ __forceinline__ void ThreadStore<cub_modifier, int4*, int4>(int4* ptr, int4 val)              \
+    {                                                                                       \
+        asm volatile ("st."#ptx_modifier".v4.s32 [%0], {%1, %2, %3, %4};" : :               \
+            _CUB_ASM_PTR_(ptr),                                                             \
+            "r"(val.x),                                                                     \
+            "r"(val.y),                                                                     \
+            "r"(val.z),                                                                     \
+            "r"(val.w));                                                                    \
+    }                                                                                       \
+    template<>                                                                              \
+    __device__ __forceinline__ void ThreadStore<cub_modifier, longlong2*, longlong2>(longlong2* ptr, longlong2 val)              \
+    {                                                                                       \
+        asm volatile ("st."#ptx_modifier".v2.s64 [%0], {%1, %2};" : :                       \
+            _CUB_ASM_PTR_(ptr),                                                             \
+            "l"(val.x),                                                                     \
+            "l"(val.y));                                                                    \
+    }
+
+
+/**
+ * Define a int2 (8B) ThreadStore specialization for the given PTX load modifier
+ */
+#define CUB_STORE_8(cub_modifier, ptx_modifier)                                             \
+    template<>                                                                              \
+    __device__ __forceinline__ void ThreadStore<cub_modifier, short4*, short4>(short4* ptr, short4 val)              \
+    {                                                                                       \
+        asm volatile ("st."#ptx_modifier".v4.s16 [%0], {%1, %2, %3, %4};" : :               \
+            _CUB_ASM_PTR_(ptr),                                                             \
+            "h"(val.x),                                                                     \
+            "h"(val.y),                                                                     \
+            "h"(val.z),                                                                     \
+            "h"(val.w));                                                                    \
+    }                                                                                       \
+    template<>                                                                              \
+    __device__ __forceinline__ void ThreadStore<cub_modifier, int2*, int2>(int2* ptr, int2 val)              \
+    {                                                                                       \
+        asm volatile ("st."#ptx_modifier".v2.s32 [%0], {%1, %2};" : :                       \
+            _CUB_ASM_PTR_(ptr),                                                             \
+            "r"(val.x),                                                                     \
+            "r"(val.y));                                                                    \
+    }                                                                                       \
+    template<>                                                                              \
+    __device__ __forceinline__ void ThreadStore<cub_modifier, long long*, long long>(long long* ptr, long long val)                 \
+    {                                                                                       \
+        asm volatile ("st."#ptx_modifier".s64 [%0], %1;" : :                                \
+            _CUB_ASM_PTR_(ptr),                                                             \
+            "l"(val));                                                                      \
+    }
+
+/**
+ * Define a int (4B) ThreadStore specialization for the given PTX load modifier
+ */
+#define CUB_STORE_4(cub_modifier, ptx_modifier)                                             \
+    template<>                                                                              \
+    __device__ __forceinline__ void ThreadStore<cub_modifier, int*, int>(int* ptr, int val)                 \
+    {                                                                                       \
+        asm volatile ("st."#ptx_modifier".s32 [%0], %1;" : :                                \
+            _CUB_ASM_PTR_(ptr),                                                             \
+            "r"(val));                                                                      \
+    }
+
+
+/**
+ * Define a short (2B) ThreadStore specialization for the given PTX load modifier
+ */
+#define CUB_STORE_2(cub_modifier, ptx_modifier)                                             \
+    template<>                                                                              \
+    __device__ __forceinline__ void ThreadStore<cub_modifier, short*, short>(short* ptr, short val)           \
+    {                                                                                       \
+        asm volatile ("st."#ptx_modifier".s16 [%0], %1;" : :                                \
+            _CUB_ASM_PTR_(ptr),                                                             \
+            "h"(val));                                                                      \
+    }
+
+
+/**
+ * Define a char (1B) ThreadStore specialization for the given PTX load modifier
+ */
+#define CUB_STORE_1(cub_modifier, ptx_modifier)                                             \
+    template<>                                                                              \
+    __device__ __forceinline__ void ThreadStore<cub_modifier, char*, char>(char* ptr, char val)              \
+    {                                                                                       \
+        asm volatile (                                                                      \
+        "{"                                                                                 \
+        "   .reg .s8 datum;"                                                                \
+        "   cvt.s8.s16 datum, %1;"                                                          \
+        "   st."#ptx_modifier".s8 [%0], datum;"                                             \
+        "}" : :                                                                             \
+            _CUB_ASM_PTR_(ptr),                                                             \
+            "h"(short(val)));                                                               \
+    }
+
+/**
+ * Define powers-of-two ThreadStore specializations for the given PTX load modifier
+ */
+#define CUB_STORE_ALL(cub_modifier, ptx_modifier)                                           \
+    CUB_STORE_16(cub_modifier, ptx_modifier)                                                \
+    CUB_STORE_8(cub_modifier, ptx_modifier)                                                 \
+    CUB_STORE_4(cub_modifier, ptx_modifier)                                                 \
+    CUB_STORE_2(cub_modifier, ptx_modifier)                                                 \
+    CUB_STORE_1(cub_modifier, ptx_modifier)                                                 \
+
+
+/**
+ * Define ThreadStore specializations for the various PTX load modifiers
+ */
+#if CUB_PTX_ARCH >= 200
+    CUB_STORE_ALL(STORE_WB, ca)
+    CUB_STORE_ALL(STORE_CG, cg)
+    CUB_STORE_ALL(STORE_CS, cs)
+    CUB_STORE_ALL(STORE_WT, cv)
+#else
+    // STORE_WT on SM10-13 uses "volatile.global" to ensure writes to last level
+    CUB_STORE_ALL(STORE_WT, volatile.global)
+#endif
+
+
+
+/// Helper structure for templated store iteration (inductive case)
+template <PtxStoreModifier MODIFIER, int COUNT, int MAX>
+struct IterateThreadStore
+{
+    template <typename T>
+    static __device__ __forceinline__ void Store(T *ptr, T *vals)
+    {
+        ThreadStore<MODIFIER>(ptr + COUNT, vals[COUNT]);
+        IterateThreadStore<MODIFIER, COUNT + 1, MAX>::Store(ptr, vals);
+    }
+};
+
+/// Helper structure for templated store iteration (termination case)
+template <PtxStoreModifier MODIFIER, int MAX>
+struct IterateThreadStore<MODIFIER, MAX, MAX>
+{
+    template <typename T>
+    static __device__ __forceinline__ void Store(T *ptr, T *vals) {}
+};
+
+
+
+
+/**
+ * Store with STORE_DEFAULT on iterator types
+ */
+template <typename OutputIteratorRA, typename T>
+__device__ __forceinline__ void ThreadStore(
+    OutputIteratorRA            itr,
+    T                           val,
+    Int2Type<STORE_DEFAULT>     modifier,
+    Int2Type<false>             is_pointer)
+{
+    *itr = val;
+}
+
+
+/**
+ * Store with STORE_DEFAULT on pointer types
+ */
+template <typename T>
+__device__ __forceinline__ void ThreadStore(
+    T                           *ptr,
+    T                           val,
+    Int2Type<STORE_DEFAULT>     modifier,
+    Int2Type<true>              is_pointer)
+{
+    *ptr = val;
+}
+
+
+/**
+ * Store with STORE_VOLATILE on primitive pointer types
+ */
+template <typename T>
+__device__ __forceinline__ void ThreadStoreVolatile(
+    T                           *ptr,
+    T                           val,
+    Int2Type<true>              is_primitive)
+{
+    *reinterpret_cast<volatile T*>(ptr) = val;
+}
+
+
+/**
+ * Store with STORE_VOLATILE on non-primitive pointer types
+ */
+template <typename T>
+__device__ __forceinline__ void ThreadStoreVolatile(
+    T                           *ptr,
+    T                           val,
+    Int2Type<false>             is_primitive)
+{
+    typedef typename WordAlignment<T>::VolatileWord VolatileWord;   // Word type for memcopying
+    enum { NUM_WORDS = sizeof(T) / sizeof(VolatileWord) };
+
+    // Store into array of uninitialized words
+    typename WordAlignment<T>::UninitializedVolatileWords words;
+    *reinterpret_cast<T*>(words.buf) = val;
+
+    // Memcopy words to aliased destination
+    #pragma unroll
+    for (int i = 0; i < NUM_WORDS; ++i)
+        reinterpret_cast<volatile VolatileWord*>(ptr)[i] = words.buf[i];
+}
+
+
+/**
+ * Store with STORE_VOLATILE on pointer types
+ */
+template <typename T>
+__device__ __forceinline__ void ThreadStore(
+    T                           *ptr,
+    T                           val,
+    Int2Type<STORE_VOLATILE>    modifier,
+    Int2Type<true>              is_pointer)
+{
+    ThreadStoreVolatile(ptr, val, Int2Type<Traits<T>::PRIMITIVE>());
+}
+
+
+#if (CUB_PTX_ARCH <= 350)
+
+/**
+ * Store with STORE_CG on pointer types (uses STORE_DEFAULT on current architectures)
+ */
+template <typename T>
+__device__ __forceinline__ void ThreadStore(
+    T                           *ptr,
+    T                           val,
+    Int2Type<STORE_CG>          modifier,
+    Int2Type<true>              is_pointer)
+{
+    ThreadStore<STORE_DEFAULT>(ptr, val);
+}
+
+#endif  // (CUB_PTX_ARCH <= 350)
+
+
+/**
+ * Store with arbitrary MODIFIER on pointer types
+ */
+template <typename T, int MODIFIER>
+__device__ __forceinline__ void ThreadStore(
+    T                           *ptr,
+    T                           val,
+    Int2Type<MODIFIER>          modifier,
+    Int2Type<true>              is_pointer)
+{
+    typedef typename WordAlignment<T>::DeviceWord DeviceWord;   // Word type for memcopying
+    enum { NUM_WORDS = sizeof(T) / sizeof(DeviceWord) };
+
+    // Store into array of uninitialized words
+    typename WordAlignment<T>::UninitializedDeviceWords words;
+    *reinterpret_cast<T*>(words.buf) = val;
+
+    // Memcopy words to aliased destination
+    IterateThreadStore<PtxStoreModifier(MODIFIER), 0, NUM_WORDS>::Store(
+        reinterpret_cast<DeviceWord*>(ptr),
+        words.buf);
+}
+
+
+/**
+ * Generic ThreadStore definition
+ */
+template <PtxStoreModifier MODIFIER, typename OutputIteratorRA, typename T>
+__device__ __forceinline__ void ThreadStore(OutputIteratorRA itr, T val)
+{
+    ThreadStore(
+        itr,
+        val,
+        Int2Type<MODIFIER>(),
+        Int2Type<IsPointer<OutputIteratorRA>::VALUE>());
+}
+
+
+
+#endif // DOXYGEN_SHOULD_SKIP_THIS
+
+
+/** @} */       // end group IoModule
+
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/util_allocator.cuh b/lib/kokkos/TPL/cub/util_allocator.cuh
new file mode 100755
index 0000000000..ae40f33050
--- /dev/null
+++ b/lib/kokkos/TPL/cub/util_allocator.cuh
@@ -0,0 +1,661 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ *
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ *
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/******************************************************************************
+ * Simple caching allocator for device memory allocations. The allocator is
+ * thread-safe and capable of managing device allocations on multiple devices.
+ ******************************************************************************/
+
+#pragma once
+
+#ifndef __CUDA_ARCH__
+    #include <set>              // NVCC (EDG, really) takes FOREVER to compile std::map
+    #include <map>
+#endif
+
+#include <math.h>
+
+#include "util_namespace.cuh"
+#include "util_debug.cuh"
+
+#include "host/spinlock.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+/**
+ * \addtogroup UtilModule
+ * @{
+ */
+
+
+/******************************************************************************
+ * CachingDeviceAllocator (host use)
+ ******************************************************************************/
+
+/**
+ * \brief A simple caching allocator for device memory allocations.
+ *
+ * \par Overview
+ * The allocator is thread-safe and is capable of managing cached device allocations
+ * on multiple devices.  It behaves as follows:
+ *
+ * \par
+ * - Allocations categorized by bin size.
+ * - Bin sizes progress geometrically in accordance with the growth factor
+ *   \p bin_growth provided during construction.  Unused device allocations within
+ *   a larger bin cache are not reused for allocation requests that categorize to
+ *   smaller bin sizes.
+ * - Allocation requests below (\p bin_growth ^ \p min_bin) are rounded up to
+ *   (\p bin_growth ^ \p min_bin).
+ * - Allocations above (\p bin_growth ^ \p max_bin) are not rounded up to the nearest
+ *   bin and are simply freed when they are deallocated instead of being returned
+ *   to a bin-cache.
+ * - %If the total storage of cached allocations on a given device will exceed
+ *   \p max_cached_bytes, allocations for that device are simply freed when they are
+ *   deallocated instead of being returned to their bin-cache.
+ *
+ * \par
+ * For example, the default-constructed CachingDeviceAllocator is configured with:
+ * - \p bin_growth = 8
+ * - \p min_bin = 3
+ * - \p max_bin = 7
+ * - \p max_cached_bytes = 6MB - 1B
+ *
+ * \par
+ * which delineates five bin-sizes: 512B, 4KB, 32KB, 256KB, and 2MB
+ * and sets a maximum of 6,291,455 cached bytes per device
+ *
+ */
+struct CachingDeviceAllocator
+{
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+
+    //---------------------------------------------------------------------
+    // Type definitions and constants
+    //---------------------------------------------------------------------
+
+    enum
+    {
+        /// Invalid device ordinal
+        INVALID_DEVICE_ORDINAL = -1,
+    };
+
+    /**
+     * Integer pow function for unsigned base and exponent
+     */
+    static unsigned int IntPow(
+        unsigned int base,
+        unsigned int exp)
+    {
+        unsigned int retval = 1;
+        while (exp > 0)
+        {
+            if (exp & 1) {
+                retval = retval * base;        // multiply the result by the current base
+            }
+            base = base * base;                // square the base
+            exp = exp >> 1;                    // divide the exponent in half
+        }
+        return retval;
+    }
+
+
+    /**
+     * Round up to the nearest power-of
+     */
+    static void NearestPowerOf(
+        unsigned int &power,
+        size_t &rounded_bytes,
+        unsigned int base,
+        size_t value)
+    {
+        power = 0;
+        rounded_bytes = 1;
+
+        while (rounded_bytes < value)
+        {
+            rounded_bytes *= base;
+            power++;
+        }
+    }
+
+    /**
+     * Descriptor for device memory allocations
+     */
+    struct BlockDescriptor
+    {
+        int   device;        // device ordinal
+        void*           d_ptr;      // Device pointer
+        size_t          bytes;      // Size of allocation in bytes
+        unsigned int    bin;        // Bin enumeration
+
+        // Constructor
+        BlockDescriptor(void *d_ptr, int device) :
+            d_ptr(d_ptr),
+            bytes(0),
+            bin(0),
+            device(device) {}
+
+        // Constructor
+        BlockDescriptor(size_t bytes, unsigned int bin, int device) :
+            d_ptr(NULL),
+            bytes(bytes),
+            bin(bin),
+            device(device) {}
+
+        // Comparison functor for comparing device pointers
+        static bool PtrCompare(const BlockDescriptor &a, const BlockDescriptor &b)
+        {
+            if (a.device < b.device) {
+                return true;
+            } else if (a.device > b.device) {
+                return false;
+            } else {
+                return (a.d_ptr < b.d_ptr);
+            }
+        }
+
+        // Comparison functor for comparing allocation sizes
+        static bool SizeCompare(const BlockDescriptor &a, const BlockDescriptor &b)
+        {
+            if (a.device < b.device) {
+                return true;
+            } else if (a.device > b.device) {
+                return false;
+            } else {
+                return (a.bytes < b.bytes);
+            }
+        }
+    };
+
+    /// BlockDescriptor comparator function interface
+    typedef bool (*Compare)(const BlockDescriptor &, const BlockDescriptor &);
+
+#ifndef __CUDA_ARCH__   // Only define STL container members in host code
+
+    /// Set type for cached blocks (ordered by size)
+    typedef std::multiset<BlockDescriptor, Compare> CachedBlocks;
+
+    /// Set type for live blocks (ordered by ptr)
+    typedef std::multiset<BlockDescriptor, Compare> BusyBlocks;
+
+    /// Map type of device ordinals to the number of cached bytes cached by each device
+    typedef std::map<int, size_t> GpuCachedBytes;
+
+#endif // __CUDA_ARCH__
+
+    //---------------------------------------------------------------------
+    // Fields
+    //---------------------------------------------------------------------
+
+    Spinlock        spin_lock;          /// Spinlock for thread-safety
+
+    unsigned int    bin_growth;         /// Geometric growth factor for bin-sizes
+    unsigned int    min_bin;            /// Minimum bin enumeration
+    unsigned int    max_bin;            /// Maximum bin enumeration
+
+    size_t          min_bin_bytes;      /// Minimum bin size
+    size_t          max_bin_bytes;      /// Maximum bin size
+    size_t          max_cached_bytes;   /// Maximum aggregate cached bytes per device
+
+    bool            debug;              /// Whether or not to print (de)allocation events to stdout
+    bool            skip_cleanup;       /// Whether or not to skip a call to FreeAllCached() when destructor is called.  (The CUDA runtime may have already shut down for statically declared allocators)
+
+#ifndef __CUDA_ARCH__   // Only define STL container members in host code
+
+    GpuCachedBytes  cached_bytes;       /// Map of device ordinal to aggregate cached bytes on that device
+    CachedBlocks    cached_blocks;      /// Set of cached device allocations available for reuse
+    BusyBlocks      live_blocks;        /// Set of live device allocations currently in use
+
+#endif // __CUDA_ARCH__
+
+#endif // DOXYGEN_SHOULD_SKIP_THIS
+
+    //---------------------------------------------------------------------
+    // Methods
+    //---------------------------------------------------------------------
+
+    /**
+     * \brief Constructor.
+     */
+    CachingDeviceAllocator(
+        unsigned int bin_growth,    ///< Geometric growth factor for bin-sizes
+        unsigned int min_bin,       ///< Minimum bin
+        unsigned int max_bin,       ///< Maximum bin
+        size_t max_cached_bytes)    ///< Maximum aggregate cached bytes per device
+    :
+    #ifndef __CUDA_ARCH__   // Only define STL container members in host code
+            cached_blocks(BlockDescriptor::SizeCompare),
+            live_blocks(BlockDescriptor::PtrCompare),
+    #endif
+            debug(false),
+            spin_lock(0),
+            bin_growth(bin_growth),
+            min_bin(min_bin),
+            max_bin(max_bin),
+            min_bin_bytes(IntPow(bin_growth, min_bin)),
+            max_bin_bytes(IntPow(bin_growth, max_bin)),
+            max_cached_bytes(max_cached_bytes)
+    {}
+
+
+    /**
+     * \brief Default constructor.
+     *
+     * Configured with:
+     * \par
+     * - \p bin_growth = 8
+     * - \p min_bin = 3
+     * - \p max_bin = 7
+     * - \p max_cached_bytes = (\p bin_growth ^ \p max_bin) * 3) - 1 = 6,291,455 bytes
+     *
+     * which delineates five bin-sizes: 512B, 4KB, 32KB, 256KB, and 2MB and
+     * sets a maximum of 6,291,455 cached bytes per device
+     */
+    CachingDeviceAllocator(bool skip_cleanup = false) :
+    #ifndef __CUDA_ARCH__   // Only define STL container members in host code
+        cached_blocks(BlockDescriptor::SizeCompare),
+        live_blocks(BlockDescriptor::PtrCompare),
+    #endif
+        skip_cleanup(skip_cleanup),
+        debug(false),
+        spin_lock(0),
+        bin_growth(8),
+        min_bin(3),
+        max_bin(7),
+        min_bin_bytes(IntPow(bin_growth, min_bin)),
+        max_bin_bytes(IntPow(bin_growth, max_bin)),
+        max_cached_bytes((max_bin_bytes * 3) - 1)
+    {}
+
+
+    /**
+     * \brief Sets the limit on the number bytes this allocator is allowed to cache per device.
+     */
+    cudaError_t SetMaxCachedBytes(
+        size_t max_cached_bytes)
+    {
+    #ifdef __CUDA_ARCH__
+        // Caching functionality only defined on host
+        return CubDebug(cudaErrorInvalidConfiguration);
+    #else
+
+        // Lock
+        Lock(&spin_lock);
+
+        this->max_cached_bytes = max_cached_bytes;
+
+        if (debug) CubLog("New max_cached_bytes(%lld)\n", (long long) max_cached_bytes);
+
+        // Unlock
+        Unlock(&spin_lock);
+
+        return cudaSuccess;
+
+    #endif  // __CUDA_ARCH__
+    }
+
+
+    /**
+     * \brief Provides a suitable allocation of device memory for the given size on the specified device
+     */
+    cudaError_t DeviceAllocate(
+        void** d_ptr,
+        size_t bytes,
+        int device)
+    {
+    #ifdef __CUDA_ARCH__
+        // Caching functionality only defined on host
+        return CubDebug(cudaErrorInvalidConfiguration);
+    #else
+
+        bool locked                     = false;
+        int entrypoint_device           = INVALID_DEVICE_ORDINAL;
+        cudaError_t error               = cudaSuccess;
+
+        // Round up to nearest bin size
+        unsigned int bin;
+        size_t bin_bytes;
+        NearestPowerOf(bin, bin_bytes, bin_growth, bytes);
+        if (bin < min_bin) {
+            bin = min_bin;
+            bin_bytes = min_bin_bytes;
+        }
+
+        // Check if bin is greater than our maximum bin
+        if (bin > max_bin)
+        {
+            // Allocate the request exactly and give out-of-range bin
+            bin = (unsigned int) -1;
+            bin_bytes = bytes;
+        }
+
+        BlockDescriptor search_key(bin_bytes, bin, device);
+
+        // Lock
+        if (!locked) {
+            Lock(&spin_lock);
+            locked = true;
+        }
+
+        do {
+            // Find a free block big enough within the same bin on the same device
+            CachedBlocks::iterator block_itr = cached_blocks.lower_bound(search_key);
+            if ((block_itr != cached_blocks.end()) &&
+                (block_itr->device == device) &&
+                (block_itr->bin == search_key.bin))
+            {
+                // Reuse existing cache block.  Insert into live blocks.
+                search_key = *block_itr;
+                live_blocks.insert(search_key);
+
+                // Remove from free blocks
+                cached_blocks.erase(block_itr);
+                cached_bytes[device] -= search_key.bytes;
+
+                if (debug) CubLog("\tdevice %d reused cached block (%lld bytes). %lld available blocks cached (%lld bytes), %lld live blocks outstanding.\n",
+                    device, (long long) search_key.bytes, (long long) cached_blocks.size(), (long long) cached_bytes[device], (long long) live_blocks.size());
+            }
+            else
+            {
+                // Need to allocate a new cache block. Unlock.
+                if (locked) {
+                    Unlock(&spin_lock);
+                    locked = false;
+                }
+
+                // Set to specified device
+                if (CubDebug(error = cudaGetDevice(&entrypoint_device))) break;
+                if (CubDebug(error = cudaSetDevice(device))) break;
+
+                // Allocate
+                if (CubDebug(error = cudaMalloc(&search_key.d_ptr, search_key.bytes))) break;
+
+                // Lock
+                if (!locked) {
+                    Lock(&spin_lock);
+                    locked = true;
+                }
+
+                // Insert into live blocks
+                live_blocks.insert(search_key);
+
+                if (debug) CubLog("\tdevice %d allocating new device block %lld bytes. %lld available blocks cached (%lld bytes), %lld live blocks outstanding.\n",
+                    device, (long long) search_key.bytes, (long long) cached_blocks.size(), (long long) cached_bytes[device], (long long) live_blocks.size());
+            }
+        } while(0);
+
+        // Unlock
+        if (locked) {
+            Unlock(&spin_lock);
+            locked = false;
+        }
+
+        // Copy device pointer to output parameter (NULL on error)
+        *d_ptr = search_key.d_ptr;
+
+        // Attempt to revert back to previous device if necessary
+        if (entrypoint_device != INVALID_DEVICE_ORDINAL)
+        {
+            if (CubDebug(error = cudaSetDevice(entrypoint_device))) return error;
+        }
+
+        return error;
+
+    #endif  // __CUDA_ARCH__
+    }
+
+
+    /**
+     * \brief Provides a suitable allocation of device memory for the given size on the current device
+     */
+    cudaError_t DeviceAllocate(
+        void** d_ptr,
+        size_t bytes)
+    {
+    #ifdef __CUDA_ARCH__
+        // Caching functionality only defined on host
+        return CubDebug(cudaErrorInvalidConfiguration);
+    #else
+        cudaError_t error = cudaSuccess;
+        do {
+            int current_device;
+            if (CubDebug(error = cudaGetDevice(&current_device))) break;
+            if (CubDebug(error = DeviceAllocate(d_ptr, bytes, current_device))) break;
+        } while(0);
+
+        return error;
+
+    #endif  // __CUDA_ARCH__
+    }
+
+
+    /**
+     * \brief Frees a live allocation of device memory on the specified device, returning it to the allocator
+     */
+    cudaError_t DeviceFree(
+        void* d_ptr,
+        int device)
+    {
+    #ifdef __CUDA_ARCH__
+        // Caching functionality only defined on host
+        return CubDebug(cudaErrorInvalidConfiguration);
+    #else
+
+        bool locked                     = false;
+        int entrypoint_device           = INVALID_DEVICE_ORDINAL;
+        cudaError_t error               = cudaSuccess;
+
+        BlockDescriptor search_key(d_ptr, device);
+
+        // Lock
+        if (!locked) {
+            Lock(&spin_lock);
+            locked = true;
+        }
+
+        do {
+            // Find corresponding block descriptor
+            BusyBlocks::iterator block_itr = live_blocks.find(search_key);
+            if (block_itr == live_blocks.end())
+            {
+                // Cannot find pointer
+                if (CubDebug(error = cudaErrorUnknown)) break;
+            }
+            else
+            {
+                // Remove from live blocks
+                search_key = *block_itr;
+                live_blocks.erase(block_itr);
+
+                // Check if we should keep the returned allocation
+                if (cached_bytes[device] + search_key.bytes <= max_cached_bytes)
+                {
+                    // Insert returned allocation into free blocks
+                    cached_blocks.insert(search_key);
+                    cached_bytes[device] += search_key.bytes;
+
+                    if (debug) CubLog("\tdevice %d returned %lld bytes. %lld available blocks cached (%lld bytes), %lld live blocks outstanding.\n",
+                        device, (long long) search_key.bytes, (long long) cached_blocks.size(), (long long) cached_bytes[device], (long long) live_blocks.size());
+                }
+                else
+                {
+                    // Free the returned allocation.  Unlock.
+                    if (locked) {
+                        Unlock(&spin_lock);
+                        locked = false;
+                    }
+
+                    // Set to specified device
+                    if (CubDebug(error = cudaGetDevice(&entrypoint_device))) break;
+                    if (CubDebug(error = cudaSetDevice(device))) break;
+
+                    // Free device memory
+                    if (CubDebug(error = cudaFree(d_ptr))) break;
+
+                    if (debug) CubLog("\tdevice %d freed %lld bytes.  %lld available blocks cached (%lld bytes), %lld live blocks outstanding.\n",
+                        device, (long long) search_key.bytes, (long long) cached_blocks.size(), (long long) cached_bytes[device], (long long) live_blocks.size());
+                }
+            }
+        } while (0);
+
+        // Unlock
+        if (locked) {
+            Unlock(&spin_lock);
+            locked = false;
+        }
+
+        // Attempt to revert back to entry-point device if necessary
+        if (entrypoint_device != INVALID_DEVICE_ORDINAL)
+        {
+            if (CubDebug(error = cudaSetDevice(entrypoint_device))) return error;
+        }
+
+        return error;
+
+    #endif  // __CUDA_ARCH__
+    }
+
+
+    /**
+     * \brief Frees a live allocation of device memory on the current device, returning it to the allocator
+     */
+    cudaError_t DeviceFree(
+        void* d_ptr)
+    {
+    #ifdef __CUDA_ARCH__
+        // Caching functionality only defined on host
+        return CubDebug(cudaErrorInvalidConfiguration);
+    #else
+
+        int current_device;
+        cudaError_t error = cudaSuccess;
+
+        do {
+            if (CubDebug(error = cudaGetDevice(&current_device))) break;
+            if (CubDebug(error = DeviceFree(d_ptr, current_device))) break;
+        } while(0);
+
+        return error;
+
+    #endif  // __CUDA_ARCH__
+    }
+
+
+    /**
+     * \brief Frees all cached device allocations on all devices
+     */
+    cudaError_t FreeAllCached()
+    {
+    #ifdef __CUDA_ARCH__
+        // Caching functionality only defined on host
+        return CubDebug(cudaErrorInvalidConfiguration);
+    #else
+
+        cudaError_t error         = cudaSuccess;
+        bool locked               = false;
+        int entrypoint_device     = INVALID_DEVICE_ORDINAL;
+        int current_device        = INVALID_DEVICE_ORDINAL;
+
+        // Lock
+        if (!locked) {
+            Lock(&spin_lock);
+            locked = true;
+        }
+
+        while (!cached_blocks.empty())
+        {
+            // Get first block
+            CachedBlocks::iterator begin = cached_blocks.begin();
+
+            // Get entry-point device ordinal if necessary
+            if (entrypoint_device == INVALID_DEVICE_ORDINAL)
+            {
+                if (CubDebug(error = cudaGetDevice(&entrypoint_device))) break;
+            }
+
+            // Set current device ordinal if necessary
+            if (begin->device != current_device)
+            {
+                if (CubDebug(error = cudaSetDevice(begin->device))) break;
+                current_device = begin->device;
+            }
+
+            // Free device memory
+            if (CubDebug(error = cudaFree(begin->d_ptr))) break;
+
+            // Reduce balance and erase entry
+            cached_bytes[current_device] -= begin->bytes;
+            cached_blocks.erase(begin);
+
+            if (debug) CubLog("\tdevice %d freed %lld bytes.  %lld available blocks cached (%lld bytes), %lld live blocks outstanding.\n",
+                current_device, (long long) begin->bytes, (long long) cached_blocks.size(), (long long) cached_bytes[current_device], (long long) live_blocks.size());
+        }
+
+        // Unlock
+        if (locked) {
+            Unlock(&spin_lock);
+            locked = false;
+        }
+
+        // Attempt to revert back to entry-point device if necessary
+        if (entrypoint_device != INVALID_DEVICE_ORDINAL)
+        {
+            if (CubDebug(error = cudaSetDevice(entrypoint_device))) return error;
+        }
+
+        return error;
+
+    #endif  // __CUDA_ARCH__
+    }
+
+
+    /**
+     * \brief Destructor
+     */
+    virtual ~CachingDeviceAllocator()
+    {
+        if (!skip_cleanup)
+            FreeAllCached();
+    }
+
+};
+
+
+
+
+/** @} */       // end group UtilModule
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/util_arch.cuh b/lib/kokkos/TPL/cub/util_arch.cuh
new file mode 100755
index 0000000000..232a33c4f4
--- /dev/null
+++ b/lib/kokkos/TPL/cub/util_arch.cuh
@@ -0,0 +1,295 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * Static architectural properties by SM version.
+ */
+
+
+/******************************************************************************
+ * Static architectural properties by SM version.
+ *
+ * "Device" reflects the PTX architecture targeted by the active compiler
+ * pass.  It provides useful compile-time statics within device code.  E.g.,:
+ *
+ *     __shared__ int[Device::WARP_THREADS];
+ *
+ *     int padded_offset = threadIdx.x + (threadIdx.x >> Device::LOG_SMEM_BANKS);
+ *
+ ******************************************************************************/
+
+#pragma once
+
+#include "util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+/**
+ * \addtogroup UtilModule
+ * @{
+ */
+
+
+/// CUB_PTX_ARCH reflects the PTX version targeted by the active compiler pass (or zero during the host pass).
+#ifndef __CUDA_ARCH__
+    #define CUB_PTX_ARCH 0
+#else
+    #define CUB_PTX_ARCH __CUDA_ARCH__
+#endif
+
+
+/// Whether or not the source targeted by the active compiler pass is allowed to  invoke device kernels or methods from the CUDA runtime API.
+#if !defined(__CUDA_ARCH__) || defined(CUB_CDP)
+#define CUB_RUNTIME_ENABLED
+#endif
+
+
+/// Execution space for destructors
+#if ((CUB_PTX_ARCH > 0) && (CUB_PTX_ARCH < 200))
+    #define CUB_DESTRUCTOR __host__
+#else
+    #define CUB_DESTRUCTOR __host__ __device__
+#endif
+
+
+/**
+ * \brief Structure for statically reporting CUDA device properties, parameterized by SM architecture.
+ *
+ * The default specialization is for SM10.
+ */
+template <int SM_ARCH>
+struct ArchProps
+{
+    enum
+    {
+        LOG_WARP_THREADS    =
+                                        5,                        /// Log of the number of threads per warp
+        WARP_THREADS        =
+                                        1 << LOG_WARP_THREADS,    /// Number of threads per warp
+        LOG_SMEM_BANKS      =
+                                        4,                        /// Log of the number of smem banks
+        SMEM_BANKS          =
+                                        1 << LOG_SMEM_BANKS,      /// The number of smem banks
+        SMEM_BANK_BYTES     =
+                                        4,                        /// Size of smem bank words
+        SMEM_BYTES          =
+                                        16 * 1024,                /// Maximum SM shared memory
+        SMEM_ALLOC_UNIT     =
+                                        512,                      /// Smem allocation size in bytes
+        REGS_BY_BLOCK       =
+                                        true,                     /// Whether or not the architecture allocates registers by block (or by warp)
+        REG_ALLOC_UNIT      =
+                                        256,                      /// Number of registers allocated at a time per block (or by warp)
+        WARP_ALLOC_UNIT     =
+                                        2,                        /// Granularity of warps for which registers are allocated
+        MAX_SM_THREADS      =
+                                        768,                      /// Maximum number of threads per SM
+        MAX_SM_THREADBLOCKS =
+                                        8,                        /// Maximum number of thread blocks per SM
+        MAX_BLOCK_THREADS   =
+                                        512,                      /// Maximum number of thread per thread block
+        MAX_SM_REGISTERS    =
+                                        8 * 1024,                 /// Maximum number of registers per SM
+    };
+};
+
+
+
+
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+/**
+ * Architecture properties for SM30
+ */
+template <>
+struct ArchProps<300>
+{
+    enum
+    {
+        LOG_WARP_THREADS    = 5,                        // 32 threads per warp
+        WARP_THREADS        = 1 << LOG_WARP_THREADS,
+        LOG_SMEM_BANKS      = 5,                        // 32 banks
+        SMEM_BANKS          = 1 << LOG_SMEM_BANKS,
+        SMEM_BANK_BYTES     = 4,                        // 4 byte bank words
+        SMEM_BYTES          = 48 * 1024,                // 48KB shared memory
+        SMEM_ALLOC_UNIT     = 256,                      // 256B smem allocation segment size
+        REGS_BY_BLOCK       = false,                    // Allocates registers by warp
+        REG_ALLOC_UNIT      = 256,                      // 256 registers allocated at a time per warp
+        WARP_ALLOC_UNIT     = 4,                        // Registers are allocated at a granularity of every 4 warps per threadblock
+        MAX_SM_THREADS      = 2048,                     // 2K max threads per SM
+        MAX_SM_THREADBLOCKS = 16,                       // 16 max threadblocks per SM
+        MAX_BLOCK_THREADS   = 1024,                     // 1024 max threads per threadblock
+        MAX_SM_REGISTERS    = 64 * 1024,                // 64K max registers per SM
+    };
+
+    // Callback utility
+    template <typename T>
+    static __host__ __device__ __forceinline__ void Callback(T &target, int sm_version)
+    {
+        target.template Callback<ArchProps>();
+    }
+};
+
+
+/**
+ * Architecture properties for SM20
+ */
+template <>
+struct ArchProps<200>
+{
+    enum
+    {
+        LOG_WARP_THREADS    = 5,                        // 32 threads per warp
+        WARP_THREADS        = 1 << LOG_WARP_THREADS,
+        LOG_SMEM_BANKS      = 5,                        // 32 banks
+        SMEM_BANKS          = 1 << LOG_SMEM_BANKS,
+        SMEM_BANK_BYTES     = 4,                        // 4 byte bank words
+        SMEM_BYTES          = 48 * 1024,                // 48KB shared memory
+        SMEM_ALLOC_UNIT     = 128,                      // 128B smem allocation segment size
+        REGS_BY_BLOCK       = false,                    // Allocates registers by warp
+        REG_ALLOC_UNIT      = 64,                       // 64 registers allocated at a time per warp
+        WARP_ALLOC_UNIT     = 2,                        // Registers are allocated at a granularity of every 2 warps per threadblock
+        MAX_SM_THREADS      = 1536,                     // 1536 max threads per SM
+        MAX_SM_THREADBLOCKS = 8,                        // 8 max threadblocks per SM
+        MAX_BLOCK_THREADS   = 1024,                     // 1024 max threads per threadblock
+        MAX_SM_REGISTERS    = 32 * 1024,                // 32K max registers per SM
+    };
+
+    // Callback utility
+    template <typename T>
+    static __host__ __device__ __forceinline__ void Callback(T &target, int sm_version)
+    {
+        if (sm_version > 200) {
+            ArchProps<300>::Callback(target, sm_version);
+        } else {
+            target.template Callback<ArchProps>();
+        }
+    }
+};
+
+
+/**
+ * Architecture properties for SM12
+ */
+template <>
+struct ArchProps<120>
+{
+    enum
+    {
+        LOG_WARP_THREADS    = 5,                        // 32 threads per warp
+        WARP_THREADS        = 1 << LOG_WARP_THREADS,
+        LOG_SMEM_BANKS      = 4,                        // 16 banks
+        SMEM_BANKS          = 1 << LOG_SMEM_BANKS,
+        SMEM_BANK_BYTES     = 4,                        // 4 byte bank words
+        SMEM_BYTES          = 16 * 1024,                // 16KB shared memory
+        SMEM_ALLOC_UNIT     = 512,                      // 512B smem allocation segment size
+        REGS_BY_BLOCK       = true,                     // Allocates registers by threadblock
+        REG_ALLOC_UNIT      = 512,                      // 512 registers allocated at time per threadblock
+        WARP_ALLOC_UNIT     = 2,                        // Registers are allocated at a granularity of every 2 warps per threadblock
+        MAX_SM_THREADS      = 1024,                     // 1024 max threads per SM
+        MAX_SM_THREADBLOCKS = 8,                        // 8 max threadblocks per SM
+        MAX_BLOCK_THREADS   = 512,                      // 512 max threads per threadblock
+        MAX_SM_REGISTERS    = 16 * 1024,                // 16K max registers per SM
+    };
+
+    // Callback utility
+    template <typename T>
+    static __host__ __device__ __forceinline__ void Callback(T &target, int sm_version)
+    {
+        if (sm_version > 120) {
+            ArchProps<200>::Callback(target, sm_version);
+        } else {
+            target.template Callback<ArchProps>();
+        }
+    }
+};
+
+
+/**
+ * Architecture properties for SM10.  Derives from the default ArchProps specialization.
+ */
+template <>
+struct ArchProps<100> : ArchProps<0>
+{
+    // Callback utility
+    template <typename T>
+    static __host__ __device__ __forceinline__ void Callback(T &target, int sm_version)
+    {
+        if (sm_version > 100) {
+            ArchProps<120>::Callback(target, sm_version);
+        } else {
+            target.template Callback<ArchProps>();
+        }
+    }
+};
+
+
+/**
+ * Architecture properties for SM35
+ */
+template <>
+struct ArchProps<350> : ArchProps<300> {};        // Derives from SM30
+
+/**
+ * Architecture properties for SM21
+ */
+template <>
+struct ArchProps<210> : ArchProps<200> {};        // Derives from SM20
+
+/**
+ * Architecture properties for SM13
+ */
+template <>
+struct ArchProps<130> : ArchProps<120> {};        // Derives from SM12
+
+/**
+ * Architecture properties for SM11
+ */
+template <>
+struct ArchProps<110> : ArchProps<100> {};        // Derives from SM10
+
+
+#endif // DOXYGEN_SHOULD_SKIP_THIS
+
+
+/**
+ * \brief The architectural properties for the PTX version targeted by the active compiler pass.
+ */
+struct PtxArchProps : ArchProps<CUB_PTX_ARCH> {};
+
+
+/** @} */       // end group UtilModule
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/util_debug.cuh b/lib/kokkos/TPL/cub/util_debug.cuh
new file mode 100755
index 0000000000..2ac67d7d04
--- /dev/null
+++ b/lib/kokkos/TPL/cub/util_debug.cuh
@@ -0,0 +1,115 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * Error and event logging routines.
+ *
+ * The following macros definitions are supported:
+ * - \p CUB_LOG.  Simple event messages are printed to \p stdout.
+ */
+
+#pragma once
+
+#include <stdio.h>
+#include "util_namespace.cuh"
+#include "util_arch.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+/**
+ * \addtogroup UtilModule
+ * @{
+ */
+
+
+/// CUB error reporting macro (prints error messages to stderr)
+#if (defined(DEBUG) || defined(_DEBUG))
+    #define CUB_STDERR
+#endif
+
+
+
+/**
+ * \brief %If \p CUB_STDERR is defined and \p error is not \p cudaSuccess, the corresponding error message is printed to \p stderr (or \p stdout in device code) along with the supplied source context.
+ *
+ * \return The CUDA error.
+ */
+__host__ __device__ __forceinline__ cudaError_t Debug(
+    cudaError_t     error,
+    const char*     filename,
+    int             line)
+{
+#ifdef CUB_STDERR
+    if (error)
+    {
+    #if (CUB_PTX_ARCH == 0)
+        fprintf(stderr, "CUDA error %d [%s, %d]: %s\n", error, filename, line, cudaGetErrorString(error));
+        fflush(stderr);
+    #elif (CUB_PTX_ARCH >= 200)
+        printf("CUDA error %d [block %d, thread %d, %s, %d]\n", error, blockIdx.x, threadIdx.x, filename, line);
+    #endif
+    }
+#endif
+    return error;
+}
+
+
+/**
+ * \brief Debug macro
+ */
+#define CubDebug(e) cub::Debug((e), __FILE__, __LINE__)
+
+
+/**
+ * \brief Debug macro with exit
+ */
+#define CubDebugExit(e) if (cub::Debug((e), __FILE__, __LINE__)) { exit(1); }
+
+
+/**
+ * \brief Log macro for printf statements.
+ */
+#if (CUB_PTX_ARCH == 0)
+    #define CubLog(format, ...) printf(format,__VA_ARGS__);
+#elif (CUB_PTX_ARCH >= 200)
+    #define CubLog(format, ...) printf("[block %d, thread %d]: " format, blockIdx.x, threadIdx.x, __VA_ARGS__);
+#endif
+
+
+
+
+/** @} */       // end group UtilModule
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/util_device.cuh b/lib/kokkos/TPL/cub/util_device.cuh
new file mode 100755
index 0000000000..0631b924ae
--- /dev/null
+++ b/lib/kokkos/TPL/cub/util_device.cuh
@@ -0,0 +1,378 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * Properties of a given CUDA device and the corresponding PTX bundle
+ */
+
+#pragma once
+
+#include "util_arch.cuh"
+#include "util_debug.cuh"
+#include "util_namespace.cuh"
+#include "util_macro.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+/**
+ * \addtogroup UtilModule
+ * @{
+ */
+
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+
+/**
+ * Empty kernel for querying PTX manifest metadata (e.g., version) for the current device
+ */
+template <typename T>
+__global__ void EmptyKernel(void) { }
+
+
+/**
+ * Alias temporaries to externally-allocated device storage (or simply return the amount of storage needed).
+ */
+template <int ALLOCATIONS>
+__host__ __device__ __forceinline__
+cudaError_t AliasTemporaries(
+    void    *d_temp_storage,                    ///< [in] %Device allocation of temporary storage.  When NULL, the required allocation size is returned in \p temp_storage_bytes and no work is done.
+    size_t  &temp_storage_bytes,                ///< [in,out] Size in bytes of \t d_temp_storage allocation
+    void*   (&allocations)[ALLOCATIONS],        ///< [in,out] Pointers to device allocations needed
+    size_t  (&allocation_sizes)[ALLOCATIONS])   ///< [in] Sizes in bytes of device allocations needed
+{
+    const int ALIGN_BYTES   = 256;
+    const int ALIGN_MASK    = ~(ALIGN_BYTES - 1);
+
+    // Compute exclusive prefix sum over allocation requests
+    size_t bytes_needed = 0;
+    for (int i = 0; i < ALLOCATIONS; ++i)
+    {
+        size_t allocation_bytes = (allocation_sizes[i] + ALIGN_BYTES - 1) & ALIGN_MASK;
+        allocation_sizes[i] = bytes_needed;
+        bytes_needed += allocation_bytes;
+    }
+
+    // Check if the caller is simply requesting the size of the storage allocation
+    if (!d_temp_storage)
+    {
+        temp_storage_bytes = bytes_needed;
+        return cudaSuccess;
+    }
+
+    // Check if enough storage provided
+    if (temp_storage_bytes < bytes_needed)
+    {
+        return CubDebug(cudaErrorMemoryAllocation);
+    }
+
+    // Alias
+    for (int i = 0; i < ALLOCATIONS; ++i)
+    {
+        allocations[i] = static_cast<char*>(d_temp_storage) + allocation_sizes[i];
+    }
+
+    return cudaSuccess;
+}
+
+
+
+#endif  // DOXYGEN_SHOULD_SKIP_THIS
+
+
+
+/**
+ * \brief Retrieves the PTX version (major * 100 + minor * 10)
+ */
+__host__ __device__ __forceinline__ cudaError_t PtxVersion(int &ptx_version)
+{
+#ifndef CUB_RUNTIME_ENABLED
+
+    // CUDA API calls not supported from this device
+    return cudaErrorInvalidConfiguration;
+
+#else
+
+    cudaError_t error = cudaSuccess;
+    do
+    {
+        cudaFuncAttributes empty_kernel_attrs;
+        if (CubDebug(error = cudaFuncGetAttributes(&empty_kernel_attrs, EmptyKernel<void>))) break;
+        ptx_version = empty_kernel_attrs.ptxVersion * 10;
+    }
+    while (0);
+
+    return error;
+
+#endif
+}
+
+
+/**
+ * Synchronize the stream if specified
+ */
+__host__ __device__ __forceinline__
+static cudaError_t SyncStream(cudaStream_t stream)
+{
+#ifndef __CUDA_ARCH__
+    return cudaStreamSynchronize(stream);
+#else
+    // Device can't yet sync on a specific stream
+    return cudaDeviceSynchronize();
+#endif
+}
+
+
+
+/**
+ * \brief Properties of a given CUDA device and the corresponding PTX bundle
+ */
+class Device
+{
+private:
+
+    /// Type definition of the EmptyKernel kernel entry point
+    typedef void (*EmptyKernelPtr)();
+
+    /// Force EmptyKernel<void> to be generated if this class is used
+    __host__ __device__ __forceinline__
+    EmptyKernelPtr Empty()
+    {
+        return EmptyKernel<void>;
+    }
+
+public:
+
+    // Version information
+    int     sm_version;             ///< SM version of target device (SM version X.YZ in XYZ integer form)
+    int     ptx_version;            ///< Bundled PTX version for target device (PTX version X.YZ in XYZ integer form)
+
+    // Target device properties
+    int     sm_count;               ///< Number of SMs
+    int     warp_threads;           ///< Number of threads per warp
+    int     smem_bank_bytes;        ///< Number of bytes per SM bank
+    int     smem_banks;             ///< Number of smem banks
+    int     smem_bytes;             ///< Smem bytes per SM
+    int     smem_alloc_unit;        ///< Smem segment size
+    bool    regs_by_block;          ///< Whether registers are allocated by threadblock (or by warp)
+    int     reg_alloc_unit;         ///< Granularity of register allocation within the SM
+    int     warp_alloc_unit;        ///< Granularity of warp allocation within the SM
+    int     max_sm_threads;         ///< Maximum number of threads per SM
+    int     max_sm_blocks;          ///< Maximum number of threadblocks per SM
+    int     max_block_threads;      ///< Maximum number of threads per threadblock
+    int     max_sm_registers;       ///< Maximum number of registers per SM
+    int     max_sm_warps;           ///< Maximum number of warps per SM
+
+    /**
+     * Callback for initializing device properties
+     */
+    template <typename ArchProps>
+    __host__ __device__ __forceinline__ void Callback()
+    {
+        warp_threads        = ArchProps::WARP_THREADS;
+        smem_bank_bytes     = ArchProps::SMEM_BANK_BYTES;
+        smem_banks          = ArchProps::SMEM_BANKS;
+        smem_bytes          = ArchProps::SMEM_BYTES;
+        smem_alloc_unit     = ArchProps::SMEM_ALLOC_UNIT;
+        regs_by_block       = ArchProps::REGS_BY_BLOCK;
+        reg_alloc_unit      = ArchProps::REG_ALLOC_UNIT;
+        warp_alloc_unit     = ArchProps::WARP_ALLOC_UNIT;
+        max_sm_threads      = ArchProps::MAX_SM_THREADS;
+        max_sm_blocks       = ArchProps::MAX_SM_THREADBLOCKS;
+        max_block_threads   = ArchProps::MAX_BLOCK_THREADS;
+        max_sm_registers    = ArchProps::MAX_SM_REGISTERS;
+        max_sm_warps        = max_sm_threads / warp_threads;
+    }
+
+
+public:
+
+    /**
+     * Initializer.  Properties are retrieved for the specified GPU ordinal.
+     */
+    __host__ __device__ __forceinline__
+    cudaError_t Init(int device_ordinal)
+    {
+    #ifndef CUB_RUNTIME_ENABLED
+
+        // CUDA API calls not supported from this device
+        return CubDebug(cudaErrorInvalidConfiguration);
+
+    #else
+
+        cudaError_t error = cudaSuccess;
+        do
+        {
+            // Fill in SM version
+            int major, minor;
+            if (CubDebug(error = cudaDeviceGetAttribute(&major, cudaDevAttrComputeCapabilityMajor, device_ordinal))) break;
+            if (CubDebug(error = cudaDeviceGetAttribute(&minor, cudaDevAttrComputeCapabilityMinor, device_ordinal))) break;
+            sm_version = major * 100 + minor * 10;
+
+            // Fill in static SM properties
+            // Initialize our device properties via callback from static device properties
+            ArchProps<100>::Callback(*this, sm_version);
+
+            // Fill in SM count
+            if (CubDebug(error = cudaDeviceGetAttribute (&sm_count, cudaDevAttrMultiProcessorCount, device_ordinal))) break;
+
+            // Fill in PTX version
+        #if CUB_PTX_ARCH > 0
+            ptx_version = CUB_PTX_ARCH;
+        #else
+            if (CubDebug(error = PtxVersion(ptx_version))) break;
+        #endif
+
+        }
+        while (0);
+
+        return error;
+
+    #endif
+    }
+
+
+    /**
+     * Initializer.  Properties are retrieved for the current GPU ordinal.
+     */
+    __host__ __device__ __forceinline__
+    cudaError_t Init()
+    {
+    #ifndef CUB_RUNTIME_ENABLED
+
+        // CUDA API calls not supported from this device
+        return CubDebug(cudaErrorInvalidConfiguration);
+
+    #else
+
+        cudaError_t error = cudaSuccess;
+        do
+        {
+            int device_ordinal;
+            if ((error = CubDebug(cudaGetDevice(&device_ordinal)))) break;
+            if ((error = Init(device_ordinal))) break;
+        }
+        while (0);
+        return error;
+
+    #endif
+    }
+
+
+    /**
+     * Computes maximum SM occupancy in thread blocks for the given kernel
+     */
+    template <typename KernelPtr>
+    __host__ __device__ __forceinline__
+    cudaError_t MaxSmOccupancy(
+        int                 &max_sm_occupancy,          ///< [out] maximum number of thread blocks that can reside on a single SM
+        KernelPtr           kernel_ptr,                 ///< [in] Kernel pointer for which to compute SM occupancy
+        int                 block_threads)              ///< [in] Number of threads per thread block
+    {
+    #ifndef CUB_RUNTIME_ENABLED
+
+        // CUDA API calls not supported from this device
+        return CubDebug(cudaErrorInvalidConfiguration);
+
+    #else
+
+        cudaError_t error = cudaSuccess;
+        do
+        {
+            // Get kernel attributes
+            cudaFuncAttributes kernel_attrs;
+            if (CubDebug(error = cudaFuncGetAttributes(&kernel_attrs, kernel_ptr))) break;
+
+            // Number of warps per threadblock
+            int block_warps = (block_threads +  warp_threads - 1) / warp_threads;
+
+            // Max warp occupancy
+            int max_warp_occupancy = (block_warps > 0) ?
+                max_sm_warps / block_warps :
+                max_sm_blocks;
+
+            // Maximum register occupancy
+            int max_reg_occupancy;
+            if ((block_threads == 0) || (kernel_attrs.numRegs == 0))
+            {
+                // Prevent divide-by-zero
+                max_reg_occupancy = max_sm_blocks;
+            }
+            else if (regs_by_block)
+            {
+                // Allocates registers by threadblock
+                int block_regs = CUB_ROUND_UP_NEAREST(kernel_attrs.numRegs * warp_threads * block_warps, reg_alloc_unit);
+                max_reg_occupancy = max_sm_registers / block_regs;
+            }
+            else
+            {
+                // Allocates registers by warp
+                int sm_sides                = warp_alloc_unit;
+                int sm_registers_per_side   = max_sm_registers / sm_sides;
+                int regs_per_warp           = CUB_ROUND_UP_NEAREST(kernel_attrs.numRegs * warp_threads, reg_alloc_unit);
+                int warps_per_side          = sm_registers_per_side / regs_per_warp;
+                int warps                   = warps_per_side * sm_sides;
+                max_reg_occupancy           = warps / block_warps;
+            }
+
+            // Shared memory per threadblock
+            int block_allocated_smem = CUB_ROUND_UP_NEAREST(
+                kernel_attrs.sharedSizeBytes,
+                smem_alloc_unit);
+
+            // Max shared memory occupancy
+            int max_smem_occupancy = (block_allocated_smem > 0) ?
+                (smem_bytes / block_allocated_smem) :
+                max_sm_blocks;
+
+            // Max occupancy
+            max_sm_occupancy = CUB_MIN(
+                CUB_MIN(max_sm_blocks, max_warp_occupancy),
+                CUB_MIN(max_smem_occupancy, max_reg_occupancy));
+
+//            printf("max_smem_occupancy(%d), max_warp_occupancy(%d), max_reg_occupancy(%d)", max_smem_occupancy, max_warp_occupancy, max_reg_occupancy);
+
+        } while (0);
+
+        return error;
+
+    #endif
+    }
+
+};
+
+
+/** @} */       // end group UtilModule
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/util_iterator.cuh b/lib/kokkos/TPL/cub/util_iterator.cuh
new file mode 100755
index 0000000000..08b574ca50
--- /dev/null
+++ b/lib/kokkos/TPL/cub/util_iterator.cuh
@@ -0,0 +1,718 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * Random-access iterator types
+ */
+
+#pragma once
+
+#include "thread/thread_load.cuh"
+#include "util_device.cuh"
+#include "util_debug.cuh"
+#include "util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+/******************************************************************************
+ * Texture references
+ *****************************************************************************/
+
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+// Anonymous namespace
+namespace {
+
+/// Templated texture reference type
+template <typename T>
+struct TexIteratorRef
+{
+    // Texture reference type
+    typedef texture<T, cudaTextureType1D, cudaReadModeElementType> TexRef;
+
+    static TexRef ref;
+
+    /**
+     * Bind texture
+     */
+    static cudaError_t BindTexture(void *d_in)
+    {
+        cudaChannelFormatDesc tex_desc = cudaCreateChannelDesc<T>();
+        if (d_in)
+            return (CubDebug(cudaBindTexture(NULL, ref, d_in, tex_desc)));
+
+        return cudaSuccess;
+    }
+
+    /**
+     * Unbind textures
+     */
+    static cudaError_t UnbindTexture()
+    {
+        return CubDebug(cudaUnbindTexture(ref));
+    }
+};
+
+// Texture reference definitions
+template <typename Value>
+typename TexIteratorRef<Value>::TexRef TexIteratorRef<Value>::ref = 0;
+
+} // Anonymous namespace
+
+
+#endif // DOXYGEN_SHOULD_SKIP_THIS
+
+
+
+
+
+
+
+/**
+ * \addtogroup UtilModule
+ * @{
+ */
+
+
+/******************************************************************************
+ * Iterators
+ *****************************************************************************/
+
+/**
+ * \brief A simple random-access iterator pointing to a range of constant values
+ *
+ * \par Overview
+ * ConstantIteratorRA is a random-access iterator that when dereferenced, always
+ * returns the supplied constant of type \p OutputType.
+ *
+ * \tparam OutputType           The value type of this iterator
+ */
+template <typename OutputType>
+class ConstantIteratorRA
+{
+public:
+
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+    typedef ConstantIteratorRA                  self_type;
+    typedef OutputType                          value_type;
+    typedef OutputType                          reference;
+    typedef OutputType*                         pointer;
+    typedef std::random_access_iterator_tag     iterator_category;
+    typedef int                                 difference_type;
+
+#endif  // DOXYGEN_SHOULD_SKIP_THIS
+
+private:
+
+    OutputType    val;
+
+public:
+
+    /// Constructor
+    __host__ __device__ __forceinline__ ConstantIteratorRA(
+        const OutputType &val)          ///< Constant value for the iterator instance to report
+    :
+        val(val)
+    {}
+
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+    __host__ __device__ __forceinline__ self_type operator++()
+    {
+        self_type i = *this;
+        return i;
+    }
+
+    __host__ __device__ __forceinline__ self_type operator++(int junk)
+    {
+        return *this;
+    }
+
+    __host__ __device__ __forceinline__ reference operator*()
+    {
+        return val;
+    }
+
+    template <typename SizeT>
+    __host__ __device__ __forceinline__ self_type operator+(SizeT n)
+    {
+        return ConstantIteratorRA(val);
+    }
+
+    template <typename SizeT>
+    __host__ __device__ __forceinline__ self_type operator-(SizeT n)
+    {
+        return ConstantIteratorRA(val);
+    }
+
+    template <typename SizeT>
+    __host__ __device__ __forceinline__ reference operator[](SizeT n)
+    {
+        return ConstantIteratorRA(val);
+    }
+
+    __host__ __device__ __forceinline__ pointer operator->()
+    {
+        return &val;
+    }
+
+    __host__ __device__ __forceinline__ bool operator==(const self_type& rhs)
+    {
+        return (val == rhs.val);
+    }
+
+    __host__ __device__ __forceinline__ bool operator!=(const self_type& rhs)
+    {
+        return (val != rhs.val);
+    }
+
+#endif // DOXYGEN_SHOULD_SKIP_THIS
+
+};
+
+
+
+/**
+ * \brief A simple random-access transform iterator for applying a transformation operator.
+ *
+ * \par Overview
+ * TransformIteratorRA is a random-access iterator that wraps both a native
+ * device pointer of type <tt>InputType*</tt> and a unary conversion functor of
+ * type \p ConversionOp. \p OutputType references are made by pulling \p InputType
+ * values through the \p ConversionOp instance.
+ *
+ * \tparam InputType            The value type of the pointer being wrapped
+ * \tparam ConversionOp         Unary functor type for mapping objects of type \p InputType to type \p OutputType.  Must have member <tt>OutputType operator()(const InputType &datum)</tt>.
+ * \tparam OutputType           The value type of this iterator
+ */
+template <typename OutputType, typename ConversionOp, typename InputType>
+class TransformIteratorRA
+{
+public:
+
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+    typedef TransformIteratorRA                 self_type;
+    typedef OutputType                          value_type;
+    typedef OutputType                          reference;
+    typedef OutputType*                         pointer;
+    typedef std::random_access_iterator_tag     iterator_category;
+    typedef int                                 difference_type;
+
+#endif  // DOXYGEN_SHOULD_SKIP_THIS
+
+private:
+
+    ConversionOp    conversion_op;
+    InputType*      ptr;
+
+public:
+
+    /**
+     * \brief Constructor
+     * @param ptr Native pointer to wrap
+     * @param conversion_op Binary transformation functor
+     */
+    __host__ __device__ __forceinline__ TransformIteratorRA(InputType* ptr, ConversionOp conversion_op) :
+        conversion_op(conversion_op),
+        ptr(ptr) {}
+
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+    __host__ __device__ __forceinline__ self_type operator++()
+    {
+        self_type i = *this;
+        ptr++;
+        return i;
+    }
+
+    __host__ __device__ __forceinline__ self_type operator++(int junk)
+    {
+        ptr++;
+        return *this;
+    }
+
+    __host__ __device__ __forceinline__ reference operator*()
+    {
+        return conversion_op(*ptr);
+    }
+
+    template <typename SizeT>
+    __host__ __device__ __forceinline__ self_type operator+(SizeT n)
+    {
+        TransformIteratorRA retval(ptr + n, conversion_op);
+        return retval;
+    }
+
+    template <typename SizeT>
+    __host__ __device__ __forceinline__ self_type operator-(SizeT n)
+    {
+        TransformIteratorRA retval(ptr - n, conversion_op);
+        return retval;
+    }
+
+    template <typename SizeT>
+    __host__ __device__ __forceinline__ reference operator[](SizeT n)
+    {
+        return conversion_op(ptr[n]);
+    }
+
+    __host__ __device__ __forceinline__ pointer operator->()
+    {
+        return &conversion_op(*ptr);
+    }
+
+    __host__ __device__ __forceinline__ bool operator==(const self_type& rhs)
+    {
+        return (ptr == rhs.ptr);
+    }
+
+    __host__ __device__ __forceinline__ bool operator!=(const self_type& rhs)
+    {
+        return (ptr != rhs.ptr);
+    }
+
+#endif // DOXYGEN_SHOULD_SKIP_THIS
+
+};
+
+
+
+/**
+ * \brief A simple random-access iterator for loading primitive values through texture cache.
+ *
+ * \par Overview
+ * TexIteratorRA is a random-access iterator that wraps a native
+ * device pointer of type <tt>T*</tt>. References made through TexIteratorRA
+ * causes values to be pulled through texture cache.
+ *
+ * \par Usage Considerations
+ * - Can only be used with primitive types (e.g., \p char, \p int, \p float), with the exception of \p double
+ * - Only one TexIteratorRA or TexIteratorRA of a certain \p InputType can be bound at any given time (per host thread)
+ *
+ * \tparam InputType            The value type of the pointer being wrapped
+ * \tparam ConversionOp         Unary functor type for mapping objects of type \p InputType to type \p OutputType.  Must have member <tt>OutputType operator()(const InputType &datum)</tt>.
+ * \tparam OutputType           The value type of this iterator
+ */
+template <typename T>
+class TexIteratorRA
+{
+public:
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+    typedef TexIteratorRA                       self_type;
+    typedef T                                   value_type;
+    typedef T                                   reference;
+    typedef T*                                  pointer;
+    typedef std::random_access_iterator_tag     iterator_category;
+    typedef int                                 difference_type;
+
+#endif // DOXYGEN_SHOULD_SKIP_THIS
+
+    /// Tag identifying iterator type as being texture-bindable
+    typedef void TexBindingTag;
+
+private:
+
+    T*                  ptr;
+    size_t              tex_align_offset;
+    cudaTextureObject_t tex_obj;
+
+public:
+
+    /**
+     * \brief Constructor
+     */
+    __host__ __device__ __forceinline__ TexIteratorRA()
+    :
+        ptr(NULL),
+        tex_align_offset(0),
+        tex_obj(0)
+    {}
+
+    /// \brief Bind iterator to texture reference
+    cudaError_t BindTexture(
+        T               *ptr,                   ///< Native pointer to wrap that is aligned to cudaDeviceProp::textureAlignment
+        size_t          bytes,                  ///< Number of items
+        size_t          tex_align_offset = 0)   ///< Offset (in items) from ptr denoting the position of the iterator
+    {
+        this->ptr = ptr;
+        this->tex_align_offset = tex_align_offset;
+
+        int ptx_version;
+        cudaError_t error = cudaSuccess;
+        if (CubDebug(error = PtxVersion(ptx_version))) return error;
+        if (ptx_version >= 300)
+        {
+            // Use texture object
+            cudaChannelFormatDesc   channel_desc = cudaCreateChannelDesc<T>();
+            cudaResourceDesc        res_desc;
+            cudaTextureDesc         tex_desc;
+            memset(&res_desc, 0, sizeof(cudaResourceDesc));
+            memset(&tex_desc, 0, sizeof(cudaTextureDesc));
+            res_desc.resType                = cudaResourceTypeLinear;
+            res_desc.res.linear.devPtr      = ptr;
+            res_desc.res.linear.desc        = channel_desc;
+            res_desc.res.linear.sizeInBytes = bytes;
+            tex_desc.readMode               = cudaReadModeElementType;
+            return cudaCreateTextureObject(&tex_obj, &res_desc, &tex_desc, NULL);
+        }
+        else
+        {
+            // Use texture reference
+            return TexIteratorRef<T>::BindTexture(ptr);
+        }
+    }
+
+    /// \brief Unbind iterator to texture reference
+    cudaError_t UnbindTexture()
+    {
+        int ptx_version;
+        cudaError_t error = cudaSuccess;
+        if (CubDebug(error = PtxVersion(ptx_version))) return error;
+        if (ptx_version < 300)
+        {
+            // Use texture reference
+            return TexIteratorRef<T>::UnbindTexture();
+        }
+        else
+        {
+            // Use texture object
+            return cudaDestroyTextureObject(tex_obj);
+        }
+    }
+
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+    __host__ __device__ __forceinline__ self_type operator++()
+    {
+        self_type i = *this;
+        ptr++;
+        tex_align_offset++;
+        return i;
+    }
+
+    __host__ __device__ __forceinline__ self_type operator++(int junk)
+    {
+        ptr++;
+        tex_align_offset++;
+        return *this;
+    }
+
+    __host__ __device__ __forceinline__ reference operator*()
+    {
+#if (CUB_PTX_ARCH == 0)
+        // Simply dereference the pointer on the host
+        return *ptr;
+#elif (CUB_PTX_ARCH < 300)
+        // Use the texture reference
+        return tex1Dfetch(TexIteratorRef<T>::ref, tex_align_offset);
+#else
+        // Use the texture object
+        return conversion_op(tex1Dfetch<InputType>(tex_obj, tex_align_offset));
+#endif
+    }
+
+    template <typename SizeT>
+    __host__ __device__ __forceinline__ self_type operator+(SizeT n)
+    {
+        TexIteratorRA retval;
+        retval.ptr = ptr + n;
+        retval.tex_align_offset = tex_align_offset + n;
+        return retval;
+    }
+
+    template <typename SizeT>
+    __host__ __device__ __forceinline__ self_type operator-(SizeT n)
+    {
+        TexIteratorRA retval;
+        retval.ptr = ptr - n;
+        retval.tex_align_offset = tex_align_offset - n;
+        return retval;
+    }
+
+    template <typename SizeT>
+    __host__ __device__ __forceinline__ reference operator[](SizeT n)
+    {
+#if (CUB_PTX_ARCH == 0)
+        // Simply dereference the pointer on the host
+        return ptr[n];
+#elif (CUB_PTX_ARCH < 300)
+        // Use the texture reference
+        return tex1Dfetch(TexIteratorRef<T>::ref, tex_align_offset + n);
+#else
+        // Use the texture object
+        return conversion_op(tex1Dfetch<InputType>(tex_obj, tex_align_offset + n));
+#endif
+    }
+
+    __host__ __device__ __forceinline__ pointer operator->()
+    {
+#if (CUB_PTX_ARCH == 0)
+        // Simply dereference the pointer on the host
+        return &(*ptr);
+#elif (CUB_PTX_ARCH < 300)
+        // Use the texture reference
+        return &(tex1Dfetch(TexIteratorRef<T>::ref, tex_align_offset));
+#else
+        // Use the texture object
+        return conversion_op(tex1Dfetch<InputType>(tex_obj, tex_align_offset));
+#endif
+    }
+
+    __host__ __device__ __forceinline__ bool operator==(const self_type& rhs)
+    {
+        return (ptr == rhs.ptr);
+    }
+
+    __host__ __device__ __forceinline__ bool operator!=(const self_type& rhs)
+    {
+        return (ptr != rhs.ptr);
+    }
+
+#endif // DOXYGEN_SHOULD_SKIP_THIS
+
+};
+
+
+/**
+ * \brief A simple random-access transform iterator for loading primitive values through texture cache and and subsequently applying a transformation operator.
+ *
+ * \par Overview
+ * TexTransformIteratorRA is a random-access iterator that wraps both a native
+ * device pointer of type <tt>InputType*</tt> and a unary conversion functor of
+ * type \p ConversionOp. \p OutputType references are made by pulling \p InputType
+ * values through the texture cache and then transformed them using the
+ * \p ConversionOp instance.
+ *
+ * \par Usage Considerations
+ * - Can only be used with primitive types (e.g., \p char, \p int, \p float), with the exception of \p double
+ * - Only one TexIteratorRA or TexTransformIteratorRA of a certain \p InputType can be bound at any given time (per host thread)
+ *
+ * \tparam InputType            The value type of the pointer being wrapped
+ * \tparam ConversionOp         Unary functor type for mapping objects of type \p InputType to type \p OutputType.  Must have member <tt>OutputType operator()(const InputType &datum)</tt>.
+ * \tparam OutputType           The value type of this iterator
+ */
+template <typename OutputType, typename ConversionOp, typename InputType>
+class TexTransformIteratorRA
+{
+public:
+
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+    typedef TexTransformIteratorRA              self_type;
+    typedef OutputType                          value_type;
+    typedef OutputType                          reference;
+    typedef OutputType*                         pointer;
+    typedef std::random_access_iterator_tag     iterator_category;
+    typedef int                                 difference_type;
+
+#endif  // DOXYGEN_SHOULD_SKIP_THIS
+
+    /// Tag identifying iterator type as being texture-bindable
+    typedef void TexBindingTag;
+
+private:
+
+    ConversionOp        conversion_op;
+    InputType*          ptr;
+    size_t              tex_align_offset;
+    cudaTextureObject_t tex_obj;
+
+public:
+
+    /**
+     * \brief Constructor
+     */
+    TexTransformIteratorRA(
+        ConversionOp    conversion_op)          ///< Binary transformation functor
+    :
+        conversion_op(conversion_op),
+        ptr(NULL),
+        tex_align_offset(0),
+        tex_obj(0)
+    {}
+
+    /// \brief Bind iterator to texture reference
+    cudaError_t BindTexture(
+        InputType*      ptr,                    ///< Native pointer to wrap that is aligned to cudaDeviceProp::textureAlignment
+        size_t          bytes,                  ///< Number of items
+        size_t          tex_align_offset = 0)   ///< Offset (in items) from ptr denoting the position of the iterator
+    {
+        this->ptr = ptr;
+        this->tex_align_offset = tex_align_offset;
+
+        int ptx_version;
+        cudaError_t error = cudaSuccess;
+        if (CubDebug(error = PtxVersion(ptx_version))) return error;
+        if (ptx_version >= 300)
+        {
+            // Use texture object
+            cudaChannelFormatDesc   channel_desc = cudaCreateChannelDesc<InputType>();
+            cudaResourceDesc        res_desc;
+            cudaTextureDesc         tex_desc;
+            memset(&res_desc, 0, sizeof(cudaResourceDesc));
+            memset(&tex_desc, 0, sizeof(cudaTextureDesc));
+            res_desc.resType                = cudaResourceTypeLinear;
+            res_desc.res.linear.devPtr      = ptr;
+            res_desc.res.linear.desc        = channel_desc;
+            res_desc.res.linear.sizeInBytes = bytes;
+            tex_desc.readMode               = cudaReadModeElementType;
+            return cudaCreateTextureObject(&tex_obj, &res_desc, &tex_desc, NULL);
+        }
+        else
+        {
+            // Use texture reference
+            return TexIteratorRef<InputType>::BindTexture(ptr);
+        }
+    }
+
+    /// \brief Unbind iterator to texture reference
+    cudaError_t UnbindTexture()
+    {
+        int ptx_version;
+        cudaError_t error = cudaSuccess;
+        if (CubDebug(error = PtxVersion(ptx_version))) return error;
+        if (ptx_version >= 300)
+        {
+            // Use texture object
+            return cudaDestroyTextureObject(tex_obj);
+        }
+        else
+        {
+            // Use texture reference
+            return TexIteratorRef<InputType>::UnbindTexture();
+        }
+    }
+
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+    __host__ __device__ __forceinline__ self_type operator++()
+    {
+        self_type i = *this;
+        ptr++;
+        tex_align_offset++;
+        return i;
+    }
+
+    __host__ __device__ __forceinline__ self_type operator++(int junk)
+    {
+        ptr++;
+        tex_align_offset++;
+        return *this;
+    }
+
+    __host__ __device__ __forceinline__ reference operator*()
+    {
+#if (CUB_PTX_ARCH == 0)
+        // Simply dereference the pointer on the host
+        return conversion_op(*ptr);
+#elif (CUB_PTX_ARCH < 300)
+        // Use the texture reference
+        return conversion_op(tex1Dfetch(TexIteratorRef<InputType>::ref, tex_align_offset));
+#else
+        // Use the texture object
+        return conversion_op(tex1Dfetch<InputType>(tex_obj, tex_align_offset));
+#endif
+    }
+
+    template <typename SizeT>
+    __host__ __device__ __forceinline__ self_type operator+(SizeT n)
+    {
+        TexTransformIteratorRA retval(conversion_op);
+        retval.ptr = ptr + n;
+        retval.tex_align_offset = tex_align_offset + n;
+        return retval;
+    }
+
+    template <typename SizeT>
+    __host__ __device__ __forceinline__ self_type operator-(SizeT n)
+    {
+        TexTransformIteratorRA retval(conversion_op);
+        retval.ptr = ptr - n;
+        retval.tex_align_offset = tex_align_offset - n;
+        return retval;
+    }
+
+    template <typename SizeT>
+    __host__ __device__ __forceinline__ reference operator[](SizeT n)
+    {
+#if (CUB_PTX_ARCH == 0)
+        // Simply dereference the pointer on the host
+        return conversion_op(ptr[n]);
+#elif (CUB_PTX_ARCH < 300)
+        // Use the texture reference
+        return conversion_op(tex1Dfetch(TexIteratorRef<InputType>::ref, tex_align_offset + n));
+#else
+        // Use the texture object
+        return conversion_op(tex1Dfetch<InputType>(tex_obj, tex_align_offset + n));
+#endif
+    }
+
+    __host__ __device__ __forceinline__ pointer operator->()
+    {
+#if (CUB_PTX_ARCH == 0)
+        // Simply dereference the pointer on the host
+        return &conversion_op(*ptr);
+#elif (CUB_PTX_ARCH < 300)
+        // Use the texture reference
+        return &conversion_op(tex1Dfetch(TexIteratorRef<InputType>::ref, tex_align_offset));
+#else
+        // Use the texture object
+        return &conversion_op(tex1Dfetch<InputType>(tex_obj, tex_align_offset));
+#endif
+    }
+
+    __host__ __device__ __forceinline__ bool operator==(const self_type& rhs)
+    {
+        return (ptr == rhs.ptr);
+    }
+
+    __host__ __device__ __forceinline__ bool operator!=(const self_type& rhs)
+    {
+        return (ptr != rhs.ptr);
+    }
+
+#endif // DOXYGEN_SHOULD_SKIP_THIS
+
+};
+
+
+
+
+/** @} */       // end group UtilModule
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/util_macro.cuh b/lib/kokkos/TPL/cub/util_macro.cuh
new file mode 100755
index 0000000000..091fd93c55
--- /dev/null
+++ b/lib/kokkos/TPL/cub/util_macro.cuh
@@ -0,0 +1,107 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/******************************************************************************
+ * Common C/C++ macro utilities
+ ******************************************************************************/
+
+#pragma once
+
+#include "util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+/**
+ * \addtogroup UtilModule
+ * @{
+ */
+
+/**
+ * Align struct
+ */
+#if defined(_WIN32) || defined(_WIN64)
+    #define CUB_ALIGN(bytes) __declspec(align(32))
+#else
+    #define CUB_ALIGN(bytes) __attribute__((aligned(bytes)))
+#endif
+
+/**
+ * Select maximum(a, b)
+ */
+#define CUB_MAX(a, b) (((a) > (b)) ? (a) : (b))
+
+/**
+ * Select minimum(a, b)
+ */
+#define CUB_MIN(a, b) (((a) < (b)) ? (a) : (b))
+
+/**
+ * Quotient of x/y rounded down to nearest integer
+ */
+#define CUB_QUOTIENT_FLOOR(x, y) ((x) / (y))
+
+/**
+ * Quotient of x/y rounded up to nearest integer
+ */
+#define CUB_QUOTIENT_CEILING(x, y) (((x) + (y) - 1) / (y))
+
+/**
+ * x rounded up to the nearest multiple of y
+ */
+#define CUB_ROUND_UP_NEAREST(x, y) ((((x) + (y) - 1) / (y)) * y)
+
+/**
+ * x rounded down to the nearest multiple of y
+ */
+#define CUB_ROUND_DOWN_NEAREST(x, y) (((x) / (y)) * y)
+
+/**
+ * Return character string for given type
+ */
+#define CUB_TYPE_STRING(type) ""#type
+
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+    #define CUB_CAT_(a, b) a ## b
+    #define CUB_CAT(a, b) CUB_CAT_(a, b)
+#endif // DOXYGEN_SHOULD_SKIP_THIS
+
+/**
+ * Static assert
+ */
+#define CUB_STATIC_ASSERT(cond, msg) typedef int CUB_CAT(cub_static_assert, __LINE__)[(cond) ? 1 : -1]
+
+
+/** @} */       // end group UtilModule
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/util_namespace.cuh b/lib/kokkos/TPL/cub/util_namespace.cuh
new file mode 100755
index 0000000000..869ecc613a
--- /dev/null
+++ b/lib/kokkos/TPL/cub/util_namespace.cuh
@@ -0,0 +1,41 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ *
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ *
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * Place-holder for prefixing the cub namespace
+ */
+
+#pragma once
+
+// For example:
+//#define CUB_NS_PREFIX namespace thrust{ namespace detail {
+//#define CUB_NS_POSTFIX } }
+
+#define CUB_NS_PREFIX
+#define CUB_NS_POSTFIX
diff --git a/lib/kokkos/TPL/cub/util_ptx.cuh b/lib/kokkos/TPL/cub/util_ptx.cuh
new file mode 100755
index 0000000000..ad80b04016
--- /dev/null
+++ b/lib/kokkos/TPL/cub/util_ptx.cuh
@@ -0,0 +1,380 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * PTX intrinsics
+ */
+
+
+#pragma once
+
+#include "util_type.cuh"
+#include "util_arch.cuh"
+#include "util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+/**
+ * \addtogroup UtilModule
+ * @{
+ */
+
+
+/******************************************************************************
+ * PTX helper macros
+ ******************************************************************************/
+
+/**
+ * Register modifier for pointer-types (for inlining PTX assembly)
+ */
+#if defined(_WIN64) || defined(__LP64__)
+    #define __CUB_LP64__ 1
+    // 64-bit register modifier for inlined asm
+    #define _CUB_ASM_PTR_ "l"
+    #define _CUB_ASM_PTR_SIZE_ "u64"
+#else
+    #define __CUB_LP64__ 0
+    // 32-bit register modifier for inlined asm
+    #define _CUB_ASM_PTR_ "r"
+    #define _CUB_ASM_PTR_SIZE_ "u32"
+#endif
+
+
+/******************************************************************************
+ * Inlined PTX intrinsics
+ ******************************************************************************/
+
+/**
+ * Shift-right then add.  Returns (x >> shift) + addend.
+ */
+__device__ __forceinline__ unsigned int SHR_ADD(
+    unsigned int x,
+    unsigned int shift,
+    unsigned int addend)
+{
+    unsigned int ret;
+#if __CUDA_ARCH__ >= 200
+    asm("vshr.u32.u32.u32.clamp.add %0, %1, %2, %3;" :
+        "=r"(ret) : "r"(x), "r"(shift), "r"(addend));
+#else
+    ret = (x >> shift) + addend;
+#endif
+    return ret;
+}
+
+
+/**
+ * Shift-left then add.  Returns (x << shift) + addend.
+ */
+__device__ __forceinline__ unsigned int SHL_ADD(
+    unsigned int x,
+    unsigned int shift,
+    unsigned int addend)
+{
+    unsigned int ret;
+#if __CUDA_ARCH__ >= 200
+    asm("vshl.u32.u32.u32.clamp.add %0, %1, %2, %3;" :
+        "=r"(ret) : "r"(x), "r"(shift), "r"(addend));
+#else
+    ret = (x << shift) + addend;
+#endif
+    return ret;
+}
+
+
+/**
+ * Bitfield-extract.
+ */
+template <typename UnsignedBits>
+__device__ __forceinline__ unsigned int BFE(
+    UnsignedBits source,
+    unsigned int bit_start,
+    unsigned int num_bits)
+{
+    unsigned int bits;
+#if __CUDA_ARCH__ >= 200
+    asm("bfe.u32 %0, %1, %2, %3;" : "=r"(bits) : "r"((unsigned int) source), "r"(bit_start), "r"(num_bits));
+#else
+    const unsigned int MASK = (1 << num_bits) - 1;
+    bits = (source >> bit_start) & MASK;
+#endif
+    return bits;
+}
+
+
+/**
+ * Bitfield-extract for 64-bit types.
+ */
+__device__ __forceinline__ unsigned int BFE(
+    unsigned long long source,
+    unsigned int bit_start,
+    unsigned int num_bits)
+{
+    const unsigned long long MASK = (1ull << num_bits) - 1;
+    return (source >> bit_start) & MASK;
+}
+
+
+/**
+ * Bitfield insert.  Inserts the first num_bits of y into x starting at bit_start
+ */
+__device__ __forceinline__ void BFI(
+    unsigned int &ret,
+    unsigned int x,
+    unsigned int y,
+    unsigned int bit_start,
+    unsigned int num_bits)
+{
+#if __CUDA_ARCH__ >= 200
+    asm("bfi.b32 %0, %1, %2, %3, %4;" :
+        "=r"(ret) : "r"(y), "r"(x), "r"(bit_start), "r"(num_bits));
+#else
+    // TODO
+#endif
+}
+
+
+/**
+ * Three-operand add
+ */
+__device__ __forceinline__ unsigned int IADD3(unsigned int x, unsigned int y, unsigned int z)
+{
+#if __CUDA_ARCH__ >= 200
+    asm("vadd.u32.u32.u32.add %0, %1, %2, %3;" : "=r"(x) : "r"(x), "r"(y), "r"(z));
+#else
+    x = x + y + z;
+#endif
+    return x;
+}
+
+
+/**
+ * Byte-permute. Pick four arbitrary bytes from two 32-bit registers, and
+ * reassemble them into a 32-bit destination register
+ */
+__device__ __forceinline__ int PRMT(unsigned int a, unsigned int b, unsigned int index)
+{
+    int ret;
+    asm("prmt.b32 %0, %1, %2, %3;" : "=r"(ret) : "r"(a), "r"(b), "r"(index));
+    return ret;
+}
+
+
+/**
+ * Sync-threads barrier.
+ */
+__device__ __forceinline__ void BAR(int count)
+{
+    asm volatile("bar.sync 1, %0;" : : "r"(count));
+}
+
+
+/**
+ * Floating point multiply. (Mantissa LSB rounds towards zero.)
+ */
+__device__ __forceinline__ float FMUL_RZ(float a, float b)
+{
+    float d;
+    asm("mul.rz.f32 %0, %1, %2;" : "=f"(d) : "f"(a), "f"(b));
+    return d;
+}
+
+
+/**
+ * Floating point multiply-add. (Mantissa LSB rounds towards zero.)
+ */
+__device__ __forceinline__ float FFMA_RZ(float a, float b, float c)
+{
+    float d;
+    asm("fma.rz.f32 %0, %1, %2, %3;" : "=f"(d) : "f"(a), "f"(b), "f"(c));
+    return d;
+}
+
+
+/**
+ * Terminates the calling thread
+ */
+__device__ __forceinline__ void ThreadExit() {
+    asm("exit;");
+}    
+
+
+/**
+ * Returns the warp lane ID of the calling thread
+ */
+__device__ __forceinline__ unsigned int LaneId()
+{
+    unsigned int ret;
+    asm("mov.u32 %0, %laneid;" : "=r"(ret) );
+    return ret;
+}
+
+
+/**
+ * Returns the warp ID of the calling thread
+ */
+__device__ __forceinline__ unsigned int WarpId()
+{
+    unsigned int ret;
+    asm("mov.u32 %0, %warpid;" : "=r"(ret) );
+    return ret;
+}
+
+/**
+ * Returns the warp lane mask of all lanes less than the calling thread
+ */
+__device__ __forceinline__ unsigned int LaneMaskLt()
+{
+    unsigned int ret;
+    asm("mov.u32 %0, %lanemask_lt;" : "=r"(ret) );
+    return ret;
+}
+
+/**
+ * Returns the warp lane mask of all lanes less than or equal to the calling thread
+ */
+__device__ __forceinline__ unsigned int LaneMaskLe()
+{
+    unsigned int ret;
+    asm("mov.u32 %0, %lanemask_le;" : "=r"(ret) );
+    return ret;
+}
+
+/**
+ * Returns the warp lane mask of all lanes greater than the calling thread
+ */
+__device__ __forceinline__ unsigned int LaneMaskGt()
+{
+    unsigned int ret;
+    asm("mov.u32 %0, %lanemask_gt;" : "=r"(ret) );
+    return ret;
+}
+
+/**
+ * Returns the warp lane mask of all lanes greater than or equal to the calling thread
+ */
+__device__ __forceinline__ unsigned int LaneMaskGe()
+{
+    unsigned int ret;
+    asm("mov.u32 %0, %lanemask_ge;" : "=r"(ret) );
+    return ret;
+}
+
+/**
+ * Portable implementation of __all
+ */
+__device__ __forceinline__ int WarpAll(int cond)
+{
+#if CUB_PTX_ARCH < 120
+
+    __shared__ volatile int warp_signals[PtxArchProps::MAX_SM_THREADS / PtxArchProps::WARP_THREADS];
+
+    if (LaneId() == 0)
+        warp_signals[WarpId()] = 1;
+
+    if (cond == 0)
+        warp_signals[WarpId()] = 0;
+
+    return warp_signals[WarpId()];
+
+#else
+
+    return __all(cond);
+
+#endif
+}
+
+
+/**
+ * Portable implementation of __any
+ */
+__device__ __forceinline__ int WarpAny(int cond)
+{
+#if CUB_PTX_ARCH < 120
+
+    __shared__ volatile int warp_signals[PtxArchProps::MAX_SM_THREADS / PtxArchProps::WARP_THREADS];
+
+    if (LaneId() == 0)
+        warp_signals[WarpId()] = 0;
+
+    if (cond)
+        warp_signals[WarpId()] = 1;
+
+    return warp_signals[WarpId()];
+
+#else
+
+    return __any(cond);
+
+#endif
+}
+
+
+/// Generic shuffle-up
+template <typename T>
+__device__ __forceinline__ T ShuffleUp(
+    T               input,              ///< [in] The value to broadcast
+    int             src_offset)         ///< [in] The up-offset of the peer to read from
+{
+    enum
+    {
+        SHFL_C = 0,
+    };
+
+    typedef typename WordAlignment<T>::ShuffleWord ShuffleWord;
+
+    const int       WORDS           = (sizeof(T) + sizeof(ShuffleWord) - 1) / sizeof(ShuffleWord);
+    T               output;
+    ShuffleWord     *output_alias   = reinterpret_cast<ShuffleWord *>(&output);
+    ShuffleWord     *input_alias    = reinterpret_cast<ShuffleWord *>(&input);
+
+    #pragma unroll
+    for (int WORD = 0; WORD < WORDS; ++WORD)
+    {
+        unsigned int shuffle_word = input_alias[WORD];
+        asm(
+            "  shfl.up.b32 %0, %1, %2, %3;"
+            : "=r"(shuffle_word) : "r"(shuffle_word), "r"(src_offset), "r"(SHFL_C));
+        output_alias[WORD] = (ShuffleWord) shuffle_word;
+    }
+
+    return output;
+}
+
+
+
+/** @} */       // end group UtilModule
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/util_type.cuh b/lib/kokkos/TPL/cub/util_type.cuh
new file mode 100755
index 0000000000..836aa0f043
--- /dev/null
+++ b/lib/kokkos/TPL/cub/util_type.cuh
@@ -0,0 +1,685 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * Common type manipulation (metaprogramming) utilities
+ */
+
+#pragma once
+
+#include <iostream>
+#include <limits>
+
+#include "util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+/**
+ * \addtogroup UtilModule
+ * @{
+ */
+
+
+
+/******************************************************************************
+ * Type equality
+ ******************************************************************************/
+
+/**
+ * \brief Type selection (<tt>IF ? ThenType : ElseType</tt>)
+ */
+template <bool IF, typename ThenType, typename ElseType>
+struct If
+{
+    /// Conditional type result
+    typedef ThenType Type;      // true
+};
+
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+template <typename ThenType, typename ElseType>
+struct If<false, ThenType, ElseType>
+{
+    typedef ElseType Type;      // false
+};
+
+#endif // DOXYGEN_SHOULD_SKIP_THIS
+
+
+/******************************************************************************
+ * Conditional types
+ ******************************************************************************/
+
+
+/**
+ * \brief Type equality test
+ */
+template <typename A, typename B>
+struct Equals
+{
+    enum {
+        VALUE = 0,
+        NEGATE = 1
+    };
+};
+
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+template <typename A>
+struct Equals <A, A>
+{
+    enum {
+        VALUE = 1,
+        NEGATE = 0
+    };
+};
+
+#endif // DOXYGEN_SHOULD_SKIP_THIS
+
+
+/******************************************************************************
+ * Marker types
+ ******************************************************************************/
+
+/**
+ * \brief A simple "NULL" marker type
+ */
+struct NullType
+{
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+    template <typename T>
+    __host__ __device__ __forceinline__ NullType& operator =(const T& b) { return *this; }
+#endif // DOXYGEN_SHOULD_SKIP_THIS
+};
+
+
+/**
+ * \brief Allows for the treatment of an integral constant as a type at compile-time (e.g., to achieve static call dispatch based on constant integral values)
+ */
+template <int A>
+struct Int2Type
+{
+   enum {VALUE = A};
+};
+
+
+/******************************************************************************
+ * Size and alignment
+ ******************************************************************************/
+
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+template <typename T>
+struct WordAlignment
+{
+    struct Pad
+    {
+        T       val;
+        char    byte;
+    };
+
+    enum
+    {
+        /// The alignment of T in bytes
+        ALIGN_BYTES = sizeof(Pad) - sizeof(T)
+    };
+
+    /// Biggest shuffle word that T is a whole multiple of and is not larger than the alignment of T
+    typedef typename If<(ALIGN_BYTES % 4 == 0),
+        int,
+        typename If<(ALIGN_BYTES % 2 == 0),
+            short,
+            char>::Type>::Type                  ShuffleWord;
+
+    /// Biggest volatile word that T is a whole multiple of and is not larger than the alignment of T
+    typedef typename If<(ALIGN_BYTES % 8 == 0),
+        long long,
+        ShuffleWord>::Type                      VolatileWord;
+
+    /// Biggest memory-access word that T is a whole multiple of and is not larger than the alignment of T
+    typedef typename If<(ALIGN_BYTES % 16 == 0),
+        longlong2,
+        typename If<(ALIGN_BYTES % 8 == 0),
+            long long,                                 // needed to get heterogenous PODs to work on all platforms
+            ShuffleWord>::Type>::Type           DeviceWord;
+
+    enum
+    {
+        DEVICE_MULTIPLE = sizeof(DeviceWord) / sizeof(T)
+    };
+
+    struct UninitializedBytes
+    {
+        char buf[sizeof(T)];
+    };
+
+    struct UninitializedShuffleWords
+    {
+        ShuffleWord buf[sizeof(T) / sizeof(ShuffleWord)];
+    };
+
+    struct UninitializedVolatileWords
+    {
+        VolatileWord buf[sizeof(T) / sizeof(VolatileWord)];
+    };
+
+    struct UninitializedDeviceWords
+    {
+        DeviceWord buf[sizeof(T) / sizeof(DeviceWord)];
+    };
+
+
+};
+
+
+#endif // DOXYGEN_SHOULD_SKIP_THIS
+
+
+/******************************************************************************
+ * Wrapper types
+ ******************************************************************************/
+
+/**
+ * \brief A storage-backing wrapper that allows types with non-trivial constructors to be aliased in unions
+ */
+template <typename T>
+struct Uninitialized
+{
+    /// Biggest memory-access word that T is a whole multiple of and is not larger than the alignment of T
+    typedef typename WordAlignment<T>::DeviceWord DeviceWord;
+
+    enum
+    {
+        WORDS = sizeof(T) / sizeof(DeviceWord)
+    };
+
+    /// Backing storage
+    DeviceWord storage[WORDS];
+
+    /// Alias
+    __host__ __device__ __forceinline__ T& Alias()
+    {
+        return reinterpret_cast<T&>(*this);
+    }
+};
+
+
+/**
+ * \brief A wrapper for passing simple static arrays as kernel parameters
+ */
+template <typename T, int COUNT>
+struct ArrayWrapper
+{
+    /// Static array of type \p T
+    T array[COUNT];
+};
+
+
+/**
+ * \brief Double-buffer storage wrapper for multi-pass stream transformations that require more than one storage array for streaming intermediate results back and forth.
+ *
+ * Many multi-pass computations require a pair of "ping-pong" storage
+ * buffers (e.g., one for reading from and the other for writing to, and then
+ * vice-versa for the subsequent pass).  This structure wraps a set of device
+ * buffers and a "selector" member to track which is "current".
+ */
+template <typename T>
+struct DoubleBuffer
+{
+    /// Pair of device buffer pointers
+    T *d_buffers[2];
+
+    ///  Selector into \p d_buffers (i.e., the active/valid buffer)
+    int selector;
+
+    /// \brief Constructor
+    __host__ __device__ __forceinline__ DoubleBuffer()
+    {
+        selector = 0;
+        d_buffers[0] = NULL;
+        d_buffers[1] = NULL;
+    }
+
+    /// \brief Constructor
+    __host__ __device__ __forceinline__ DoubleBuffer(
+        T *d_current,         ///< The currently valid buffer
+        T *d_alternate)       ///< Alternate storage buffer of the same size as \p d_current
+    {
+        selector = 0;
+        d_buffers[0] = d_current;
+        d_buffers[1] = d_alternate;
+    }
+
+    /// \brief Return pointer to the currently valid buffer
+    __host__ __device__ __forceinline__ T* Current() { return d_buffers[selector]; }
+};
+
+
+
+/******************************************************************************
+ * Static math
+ ******************************************************************************/
+
+/**
+ * \brief Statically determine log2(N), rounded up.
+ *
+ * For example:
+ *     Log2<8>::VALUE   // 3
+ *     Log2<3>::VALUE   // 2
+ */
+template <int N, int CURRENT_VAL = N, int COUNT = 0>
+struct Log2
+{
+    /// Static logarithm value
+    enum { VALUE = Log2<N, (CURRENT_VAL >> 1), COUNT + 1>::VALUE };         // Inductive case
+};
+
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+template <int N, int COUNT>
+struct Log2<N, 0, COUNT>
+{
+    enum {VALUE = (1 << (COUNT - 1) < N) ?                                  // Base case
+        COUNT :
+        COUNT - 1 };
+};
+#endif // DOXYGEN_SHOULD_SKIP_THIS
+
+
+/**
+ * \brief Statically determine if N is a power-of-two
+ */
+template <int N>
+struct PowerOfTwo
+{
+    enum { VALUE = ((N & (N - 1)) == 0) };
+};
+
+
+
+/******************************************************************************
+ * Pointer vs. iterator detection
+ ******************************************************************************/
+
+
+/**
+ * \brief Pointer vs. iterator
+ */
+template <typename Tp>
+struct IsPointer
+{
+    enum { VALUE = 0 };
+};
+
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+template <typename Tp>
+struct IsPointer<Tp*>
+{
+    enum { VALUE = 1 };
+};
+
+#endif // DOXYGEN_SHOULD_SKIP_THIS
+
+
+
+/******************************************************************************
+ * Qualifier detection
+ ******************************************************************************/
+
+/**
+ * \brief Volatile modifier test
+ */
+template <typename Tp>
+struct IsVolatile
+{
+    enum { VALUE = 0 };
+};
+
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+template <typename Tp>
+struct IsVolatile<Tp volatile>
+{
+    enum { VALUE = 1 };
+};
+
+#endif // DOXYGEN_SHOULD_SKIP_THIS
+
+
+/******************************************************************************
+ * Qualifier removal
+ ******************************************************************************/
+
+/**
+ * \brief Removes \p const and \p volatile qualifiers from type \p Tp.
+ *
+ * For example:
+ *     <tt>typename RemoveQualifiers<volatile int>::Type         // int;</tt>
+ */
+template <typename Tp, typename Up = Tp>
+struct RemoveQualifiers
+{
+    /// Type without \p const and \p volatile qualifiers
+    typedef Up Type;
+};
+
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+template <typename Tp, typename Up>
+struct RemoveQualifiers<Tp, volatile Up>
+{
+    typedef Up Type;
+};
+
+template <typename Tp, typename Up>
+struct RemoveQualifiers<Tp, const Up>
+{
+    typedef Up Type;
+};
+
+template <typename Tp, typename Up>
+struct RemoveQualifiers<Tp, const volatile Up>
+{
+    typedef Up Type;
+};
+
+#endif // DOXYGEN_SHOULD_SKIP_THIS
+
+
+
+/******************************************************************************
+ * Typedef-detection
+ ******************************************************************************/
+
+
+/**
+ * \brief Defines a structure \p detector_name that is templated on type \p T.  The \p detector_name struct exposes a constant member \p VALUE indicating whether or not parameter \p T exposes a nested type \p nested_type_name
+ */
+#define CUB_DEFINE_DETECT_NESTED_TYPE(detector_name, nested_type_name)  \
+    template <typename T>                                               \
+    struct detector_name                                                \
+    {                                                                   \
+        template <typename C>                                           \
+        static char& test(typename C::nested_type_name*);               \
+        template <typename>                                             \
+        static int& test(...);                                          \
+        enum                                                            \
+        {                                                               \
+            VALUE = sizeof(test<T>(0)) < sizeof(int)                    \
+        };                                                              \
+    };
+
+
+
+/******************************************************************************
+ * Simple enable-if (similar to Boost)
+ ******************************************************************************/
+
+/**
+ * \brief Simple enable-if (similar to Boost)
+ */
+template <bool Condition, class T = void>
+struct EnableIf
+{
+    /// Enable-if type for SFINAE dummy variables
+    typedef T Type;
+};
+
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+template <class T>
+struct EnableIf<false, T> {};
+
+#endif // DOXYGEN_SHOULD_SKIP_THIS
+
+
+/******************************************************************************
+ * Typedef-detection
+ ******************************************************************************/
+
+/**
+ * \brief Determine whether or not BinaryOp's functor is of the form <tt>bool operator()(const T& a, const T&b)</tt> or <tt>bool operator()(const T& a, const T&b, unsigned int idx)</tt>
+ */
+template <typename T, typename BinaryOp>
+struct BinaryOpHasIdxParam
+{
+private:
+    template <typename BinaryOpT, bool (BinaryOpT::*)(const T &a, const T &b, unsigned int idx) const>  struct SFINAE1 {};
+    template <typename BinaryOpT, bool (BinaryOpT::*)(const T &a, const T &b, unsigned int idx)>        struct SFINAE2 {};
+    template <typename BinaryOpT, bool (BinaryOpT::*)(T a, T b, unsigned int idx) const>                struct SFINAE3 {};
+    template <typename BinaryOpT, bool (BinaryOpT::*)(T a, T b, unsigned int idx)>                      struct SFINAE4 {};
+
+    template <typename BinaryOpT, bool (BinaryOpT::*)(const T &a, const T &b, int idx) const>           struct SFINAE5 {};
+    template <typename BinaryOpT, bool (BinaryOpT::*)(const T &a, const T &b, int idx)>                 struct SFINAE6 {};
+    template <typename BinaryOpT, bool (BinaryOpT::*)(T a, T b, int idx) const>                         struct SFINAE7 {};
+    template <typename BinaryOpT, bool (BinaryOpT::*)(T a, T b, int idx)>                               struct SFINAE8 {};
+
+    template <typename BinaryOpT> static char Test(SFINAE1<BinaryOpT, &BinaryOpT::operator()> *);
+    template <typename BinaryOpT> static char Test(SFINAE2<BinaryOpT, &BinaryOpT::operator()> *);
+    template <typename BinaryOpT> static char Test(SFINAE3<BinaryOpT, &BinaryOpT::operator()> *);
+    template <typename BinaryOpT> static char Test(SFINAE4<BinaryOpT, &BinaryOpT::operator()> *);
+
+    template <typename BinaryOpT> static char Test(SFINAE5<BinaryOpT, &BinaryOpT::operator()> *);
+    template <typename BinaryOpT> static char Test(SFINAE6<BinaryOpT, &BinaryOpT::operator()> *);
+    template <typename BinaryOpT> static char Test(SFINAE7<BinaryOpT, &BinaryOpT::operator()> *);
+    template <typename BinaryOpT> static char Test(SFINAE8<BinaryOpT, &BinaryOpT::operator()> *);
+
+    template <typename BinaryOpT> static int Test(...);
+
+public:
+
+    /// Whether the functor BinaryOp has a third <tt>unsigned int</tt> index param
+    static const bool HAS_PARAM = sizeof(Test<BinaryOp>(NULL)) == sizeof(char);
+};
+
+
+
+/******************************************************************************
+ * Simple type traits utilities.
+ *
+ * For example:
+ *     Traits<int>::CATEGORY             // SIGNED_INTEGER
+ *     Traits<NullType>::NULL_TYPE       // true
+ *     Traits<uint4>::CATEGORY           // NOT_A_NUMBER
+ *     Traits<uint4>::PRIMITIVE;         // false
+ *
+ ******************************************************************************/
+
+/**
+ * \brief Basic type traits categories
+ */
+enum Category
+{
+    NOT_A_NUMBER,
+    SIGNED_INTEGER,
+    UNSIGNED_INTEGER,
+    FLOATING_POINT
+};
+
+
+/**
+ * \brief Basic type traits
+ */
+template <Category _CATEGORY, bool _PRIMITIVE, bool _NULL_TYPE, typename _UnsignedBits>
+struct BaseTraits
+{
+    /// Category
+    static const Category CATEGORY      = _CATEGORY;
+    enum
+    {
+        PRIMITIVE       = _PRIMITIVE,
+        NULL_TYPE       = _NULL_TYPE,
+    };
+};
+
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+/**
+ * Basic type traits (unsigned primitive specialization)
+ */
+template <typename _UnsignedBits>
+struct BaseTraits<UNSIGNED_INTEGER, true, false, _UnsignedBits>
+{
+    typedef _UnsignedBits       UnsignedBits;
+
+    static const Category       CATEGORY    = UNSIGNED_INTEGER;
+    static const UnsignedBits   MIN_KEY     = UnsignedBits(0);
+    static const UnsignedBits   MAX_KEY     = UnsignedBits(-1);
+
+    enum
+    {
+        PRIMITIVE       = true,
+        NULL_TYPE       = false,
+    };
+
+
+    static __device__ __forceinline__ UnsignedBits TwiddleIn(UnsignedBits key)
+    {
+        return key;
+    }
+
+    static __device__ __forceinline__ UnsignedBits TwiddleOut(UnsignedBits key)
+    {
+        return key;
+    }
+};
+
+
+/**
+ * Basic type traits (signed primitive specialization)
+ */
+template <typename _UnsignedBits>
+struct BaseTraits<SIGNED_INTEGER, true, false, _UnsignedBits>
+{
+    typedef _UnsignedBits       UnsignedBits;
+
+    static const Category       CATEGORY    = SIGNED_INTEGER;
+    static const UnsignedBits   HIGH_BIT    = UnsignedBits(1) << ((sizeof(UnsignedBits) * 8) - 1);
+    static const UnsignedBits   MIN_KEY     = HIGH_BIT;
+    static const UnsignedBits   MAX_KEY     = UnsignedBits(-1) ^ HIGH_BIT;
+
+    enum
+    {
+        PRIMITIVE       = true,
+        NULL_TYPE       = false,
+    };
+
+    static __device__ __forceinline__ UnsignedBits TwiddleIn(UnsignedBits key)
+    {
+        return key ^ HIGH_BIT;
+    };
+
+    static __device__ __forceinline__ UnsignedBits TwiddleOut(UnsignedBits key)
+    {
+        return key ^ HIGH_BIT;
+    };
+
+};
+
+
+/**
+ * Basic type traits (fp primitive specialization)
+ */
+template <typename _UnsignedBits>
+struct BaseTraits<FLOATING_POINT, true, false, _UnsignedBits>
+{
+    typedef _UnsignedBits       UnsignedBits;
+
+    static const Category       CATEGORY    = FLOATING_POINT;
+    static const UnsignedBits   HIGH_BIT    = UnsignedBits(1) << ((sizeof(UnsignedBits) * 8) - 1);
+    static const UnsignedBits   MIN_KEY     = UnsignedBits(-1);
+    static const UnsignedBits   MAX_KEY     = UnsignedBits(-1) ^ HIGH_BIT;
+
+    static __device__ __forceinline__ UnsignedBits TwiddleIn(UnsignedBits key)
+    {
+        UnsignedBits mask = (key & HIGH_BIT) ? UnsignedBits(-1) : HIGH_BIT;
+        return key ^ mask;
+    };
+
+    static __device__ __forceinline__ UnsignedBits TwiddleOut(UnsignedBits key)
+    {
+        UnsignedBits mask = (key & HIGH_BIT) ? HIGH_BIT : UnsignedBits(-1);
+        return key ^ mask;
+    };
+
+    enum
+    {
+        PRIMITIVE       = true,
+        NULL_TYPE       = false,
+    };
+};
+
+#endif // DOXYGEN_SHOULD_SKIP_THIS
+
+
+/**
+ * \brief Numeric type traits
+ */
+template <typename T> struct NumericTraits :            BaseTraits<NOT_A_NUMBER, false, false, T> {};
+
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+template <> struct NumericTraits<NullType> :            BaseTraits<NOT_A_NUMBER, false, true, NullType> {};
+
+template <> struct NumericTraits<char> :                BaseTraits<(std::numeric_limits<char>::is_signed) ? SIGNED_INTEGER : UNSIGNED_INTEGER, true, false, unsigned char> {};
+template <> struct NumericTraits<signed char> :         BaseTraits<SIGNED_INTEGER, true, false, unsigned char> {};
+template <> struct NumericTraits<short> :               BaseTraits<SIGNED_INTEGER, true, false, unsigned short> {};
+template <> struct NumericTraits<int> :                 BaseTraits<SIGNED_INTEGER, true, false, unsigned int> {};
+template <> struct NumericTraits<long> :                BaseTraits<SIGNED_INTEGER, true, false, unsigned long> {};
+template <> struct NumericTraits<long long> :           BaseTraits<SIGNED_INTEGER, true, false, unsigned long long> {};
+
+template <> struct NumericTraits<unsigned char> :       BaseTraits<UNSIGNED_INTEGER, true, false, unsigned char> {};
+template <> struct NumericTraits<unsigned short> :      BaseTraits<UNSIGNED_INTEGER, true, false, unsigned short> {};
+template <> struct NumericTraits<unsigned int> :        BaseTraits<UNSIGNED_INTEGER, true, false, unsigned int> {};
+template <> struct NumericTraits<unsigned long> :       BaseTraits<UNSIGNED_INTEGER, true, false, unsigned long> {};
+template <> struct NumericTraits<unsigned long long> :  BaseTraits<UNSIGNED_INTEGER, true, false, unsigned long long> {};
+
+template <> struct NumericTraits<float> :               BaseTraits<FLOATING_POINT, true, false, unsigned int> {};
+template <> struct NumericTraits<double> :              BaseTraits<FLOATING_POINT, true, false, unsigned long long> {};
+
+#endif // DOXYGEN_SHOULD_SKIP_THIS
+
+
+/**
+ * \brief Type traits
+ */
+template <typename T>
+struct Traits : NumericTraits<typename RemoveQualifiers<T>::Type> {};
+
+
+
+/** @} */       // end group UtilModule
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/util_vector.cuh b/lib/kokkos/TPL/cub/util_vector.cuh
new file mode 100755
index 0000000000..9a432dc582
--- /dev/null
+++ b/lib/kokkos/TPL/cub/util_vector.cuh
@@ -0,0 +1,166 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * Vector type inference utilities
+ */
+
+#pragma once
+
+#include <iostream>
+
+#include "util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+/**
+ * \addtogroup UtilModule
+ * @{
+ */
+
+
+/******************************************************************************
+ * Vector type inference utilities.  For example:
+ *
+ * typename VectorHelper<unsigned int, 2>::Type    // Aliases uint2
+ *
+ ******************************************************************************/
+
+/**
+ * \brief Exposes a member typedef \p Type that names the corresponding CUDA vector type if one exists.  Otherwise \p Type refers to the VectorHelper structure itself, which will wrap the corresponding \p x, \p y, etc. vector fields.
+ */
+template <typename T, int vec_elements> struct VectorHelper;
+
+#ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+enum
+{
+    /// The maximum number of elements in CUDA vector types
+    MAX_VEC_ELEMENTS = 4,
+};
+
+
+/**
+ * Generic vector-1 type
+ */
+template <typename T>
+struct VectorHelper<T, 1>
+{
+    enum { BUILT_IN = false };
+
+    T x;
+
+    typedef VectorHelper<T, 1> Type;
+};
+
+/**
+ * Generic vector-2 type
+ */
+template <typename T>
+struct VectorHelper<T, 2>
+{
+    enum { BUILT_IN = false };
+
+    T x;
+    T y;
+
+    typedef VectorHelper<T, 2> Type;
+};
+
+/**
+ * Generic vector-3 type
+ */
+template <typename T>
+struct VectorHelper<T, 3>
+{
+    enum { BUILT_IN = false };
+
+    T x;
+    T y;
+    T z;
+
+    typedef VectorHelper<T, 3> Type;
+};
+
+/**
+ * Generic vector-4 type
+ */
+template <typename T>
+struct VectorHelper<T, 4>
+{
+    enum { BUILT_IN = false };
+
+    T x;
+    T y;
+    T z;
+    T w;
+
+    typedef VectorHelper<T, 4> Type;
+};
+
+/**
+ * Macro for expanding partially-specialized built-in vector types
+ */
+#define CUB_DEFINE_VECTOR_TYPE(base_type,short_type)                                                            \
+  template<> struct VectorHelper<base_type, 1> { typedef short_type##1 Type; enum { BUILT_IN = true }; };         \
+  template<> struct VectorHelper<base_type, 2> { typedef short_type##2 Type; enum { BUILT_IN = true }; };         \
+  template<> struct VectorHelper<base_type, 3> { typedef short_type##3 Type; enum { BUILT_IN = true }; };         \
+  template<> struct VectorHelper<base_type, 4> { typedef short_type##4 Type; enum { BUILT_IN = true }; };
+
+// Expand CUDA vector types for built-in primitives
+CUB_DEFINE_VECTOR_TYPE(char,               char)
+CUB_DEFINE_VECTOR_TYPE(signed char,        char)
+CUB_DEFINE_VECTOR_TYPE(short,              short)
+CUB_DEFINE_VECTOR_TYPE(int,                int)
+CUB_DEFINE_VECTOR_TYPE(long,               long)
+CUB_DEFINE_VECTOR_TYPE(long long,          longlong)
+CUB_DEFINE_VECTOR_TYPE(unsigned char,      uchar)
+CUB_DEFINE_VECTOR_TYPE(unsigned short,     ushort)
+CUB_DEFINE_VECTOR_TYPE(unsigned int,       uint)
+CUB_DEFINE_VECTOR_TYPE(unsigned long,      ulong)
+CUB_DEFINE_VECTOR_TYPE(unsigned long long, ulonglong)
+CUB_DEFINE_VECTOR_TYPE(float,              float)
+CUB_DEFINE_VECTOR_TYPE(double,             double)
+CUB_DEFINE_VECTOR_TYPE(bool,               uchar)
+
+// Undefine macros
+#undef CUB_DEFINE_VECTOR_TYPE
+
+#endif // DOXYGEN_SHOULD_SKIP_THIS
+
+
+/** @} */       // end group UtilModule
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/warp/specializations/warp_reduce_shfl.cuh b/lib/kokkos/TPL/cub/warp/specializations/warp_reduce_shfl.cuh
new file mode 100755
index 0000000000..317b629900
--- /dev/null
+++ b/lib/kokkos/TPL/cub/warp/specializations/warp_reduce_shfl.cuh
@@ -0,0 +1,358 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * cub::WarpReduceShfl provides SHFL-based variants of parallel reduction across CUDA warps.
+ */
+
+#pragma once
+
+#include "../../thread/thread_operators.cuh"
+#include "../../util_ptx.cuh"
+#include "../../util_type.cuh"
+#include "../../util_macro.cuh"
+#include "../../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+/**
+ * \brief WarpReduceShfl provides SHFL-based variants of parallel reduction across CUDA warps.
+ */
+template <
+    typename    T,                      ///< Data type being reduced
+    int         LOGICAL_WARPS,          ///< Number of logical warps entrant
+    int         LOGICAL_WARP_THREADS>   ///< Number of threads per logical warp
+struct WarpReduceShfl
+{
+    /******************************************************************************
+     * Constants and typedefs
+     ******************************************************************************/
+
+    enum
+    {
+        /// The number of warp reduction steps
+        STEPS = Log2<LOGICAL_WARP_THREADS>::VALUE,
+
+        // The 5-bit SHFL mask for logically splitting warps into sub-segments
+        SHFL_MASK = (-1 << STEPS) & 31,
+
+        // The 5-bit SFHL clamp
+        SHFL_CLAMP = LOGICAL_WARP_THREADS - 1,
+
+        // The packed C argument (mask starts 8 bits up)
+        SHFL_C = (SHFL_MASK << 8) | SHFL_CLAMP,
+    };
+
+
+    /// Shared memory storage layout type
+    typedef NullType TempStorage;
+
+
+    /******************************************************************************
+     * Thread fields
+     ******************************************************************************/
+
+    int     warp_id;
+    int     lane_id;
+
+
+    /******************************************************************************
+     * Construction
+     ******************************************************************************/
+
+    /// Constructor
+    __device__ __forceinline__ WarpReduceShfl(
+        TempStorage &temp_storage,
+        int warp_id,
+        int lane_id)
+    :
+        warp_id(warp_id),
+        lane_id(lane_id)
+    {}
+
+
+    /******************************************************************************
+     * Operation
+     ******************************************************************************/
+
+    /// Summation (single-SHFL)
+    template <
+        bool                FULL_WARPS,             ///< Whether all lanes in each warp are contributing a valid fold of items
+        int                 FOLDED_ITEMS_PER_LANE>  ///< Number of items folded into each lane
+    __device__ __forceinline__ T Sum(
+        T                   input,                  ///< [in] Calling thread's input
+        int                 folded_items_per_warp,  ///< [in] Total number of valid items folded into each logical warp
+        Int2Type<true>      single_shfl)            ///< [in] Marker type indicating whether only one SHFL instruction is required
+    {
+        unsigned int output = reinterpret_cast<unsigned int &>(input);
+
+        // Iterate reduction steps
+        #pragma unroll
+        for (int STEP = 0; STEP < STEPS; STEP++)
+        {
+            const int OFFSET = 1 << STEP;
+
+            if (FULL_WARPS)
+            {
+                // Use predicate set from SHFL to guard against invalid peers
+                asm(
+                    "{"
+                    "  .reg .u32 r0;"
+                    "  .reg .pred p;"
+                    "  shfl.down.b32 r0|p, %1, %2, %3;"
+                    "  @p add.u32 r0, r0, %4;"
+                    "  mov.u32 %0, r0;"
+                    "}"
+                    : "=r"(output) : "r"(output), "r"(OFFSET), "r"(SHFL_C), "r"(output));
+            }
+            else
+            {
+                // Set range predicate to guard against invalid peers
+                asm(
+                    "{"
+                    "  .reg .u32 r0;"
+                    "  .reg .pred p;"
+                    "  shfl.down.b32 r0, %1, %2, %3;"
+                    "  setp.lt.u32 p, %5, %6;"
+                    "  mov.u32 %0, %1;"
+                    "  @p add.u32 %0, %1, r0;"
+                    "}"
+                    : "=r"(output) : "r"(output), "r"(OFFSET), "r"(SHFL_C), "r"(output), "r"((lane_id + OFFSET) * FOLDED_ITEMS_PER_LANE), "r"(folded_items_per_warp));
+            }
+        }
+
+        return output;
+    }
+
+
+    /// Summation (multi-SHFL)
+    template <
+        bool                FULL_WARPS,             ///< Whether all lanes in each warp are contributing a valid fold of items
+        int                 FOLDED_ITEMS_PER_LANE>  ///< Number of items folded into each lane
+    __device__ __forceinline__ T Sum(
+        T                   input,              ///< [in] Calling thread's input
+        int                 folded_items_per_warp,        ///< [in] Total number of valid items folded into each logical warp
+        Int2Type<false>     single_shfl)        ///< [in] Marker type indicating whether only one SHFL instruction is required
+    {
+        // Delegate to generic reduce
+        return Reduce<FULL_WARPS, FOLDED_ITEMS_PER_LANE>(input, folded_items_per_warp, cub::Sum());
+    }
+
+
+    /// Summation (float)
+    template <
+        bool                FULL_WARPS,             ///< Whether all lanes in each warp are contributing a valid fold of items
+        int                 FOLDED_ITEMS_PER_LANE>  ///< Number of items folded into each lane
+    __device__ __forceinline__ float Sum(
+        float               input,              ///< [in] Calling thread's input
+        int                 folded_items_per_warp)        ///< [in] Total number of valid items folded into each logical warp
+    {
+        T output = input;
+
+        // Iterate reduction steps
+        #pragma unroll
+        for (int STEP = 0; STEP < STEPS; STEP++)
+        {
+            const int OFFSET = 1 << STEP;
+
+            if (FULL_WARPS)
+            {
+                // Use predicate set from SHFL to guard against invalid peers
+                asm(
+                    "{"
+                    "  .reg .f32 r0;"
+                    "  .reg .pred p;"
+                    "  shfl.down.b32 r0|p, %1, %2, %3;"
+                    "  @p add.f32 r0, r0, %4;"
+                    "  mov.f32 %0, r0;"
+                    "}"
+                    : "=f"(output) : "f"(output), "r"(OFFSET), "r"(SHFL_C), "f"(output));
+            }
+            else
+            {
+                // Set range predicate to guard against invalid peers
+                asm(
+                    "{"
+                    "  .reg .f32 r0;"
+                    "  .reg .pred p;"
+                    "  shfl.down.b32 r0, %1, %2, %3;"
+                    "  setp.lt.u32 p, %5, %6;"
+                    "  mov.f32 %0, %1;"
+                    "  @p add.f32 %0, %0, r0;"
+                    "}"
+                    : "=f"(output) : "f"(output), "r"(OFFSET), "r"(SHFL_C), "f"(output), "r"((lane_id + OFFSET) * FOLDED_ITEMS_PER_LANE), "r"(folded_items_per_warp));
+            }
+        }
+
+        return output;
+    }
+
+    /// Summation (generic)
+    template <
+        bool                FULL_WARPS,             ///< Whether all lanes in each warp are contributing a valid fold of items
+        int                 FOLDED_ITEMS_PER_LANE,  ///< Number of items folded into each lane
+        typename            _T>
+    __device__ __forceinline__ _T Sum(
+        _T                  input,                  ///< [in] Calling thread's input
+        int                 folded_items_per_warp)  ///< [in] Total number of valid items folded into each logical warp
+    {
+        // Whether sharing can be done with a single SHFL instruction (vs multiple SFHL instructions)
+        Int2Type<(Traits<_T>::PRIMITIVE) && (sizeof(_T) <= sizeof(unsigned int))> single_shfl;
+
+        return Sum<FULL_WARPS, FOLDED_ITEMS_PER_LANE>(input, folded_items_per_warp, single_shfl);
+    }
+
+
+    /// Reduction
+    template <
+        bool            FULL_WARPS,             ///< Whether all lanes in each warp are contributing a valid fold of items
+        int             FOLDED_ITEMS_PER_LANE,  ///< Number of items folded into each lane
+        typename        ReductionOp>
+    __device__ __forceinline__ T Reduce(
+        T               input,                  ///< [in] Calling thread's input
+        int             folded_items_per_warp,  ///< [in] Total number of valid items folded into each logical warp
+        ReductionOp     reduction_op)           ///< [in] Binary reduction operator
+    {
+        typedef typename WordAlignment<T>::ShuffleWord ShuffleWord;
+
+        const int       WORDS           = (sizeof(T) + sizeof(ShuffleWord) - 1) / sizeof(ShuffleWord);
+        T               output          = input;
+        T               temp;
+        ShuffleWord     *temp_alias     = reinterpret_cast<ShuffleWord *>(&temp);
+        ShuffleWord     *output_alias   = reinterpret_cast<ShuffleWord *>(&output);
+
+        // Iterate scan steps
+        #pragma unroll
+        for (int STEP = 0; STEP < STEPS; STEP++)
+        {
+            // Grab addend from peer
+            const int OFFSET = 1 << STEP;
+
+            #pragma unroll
+            for (int WORD = 0; WORD < WORDS; ++WORD)
+            {
+                unsigned int shuffle_word = output_alias[WORD];
+                asm(
+                    "  shfl.down.b32 %0, %1, %2, %3;"
+                    : "=r"(shuffle_word) : "r"(shuffle_word), "r"(OFFSET), "r"(SHFL_C));
+                temp_alias[WORD] = (ShuffleWord) shuffle_word;
+            }
+
+            // Perform reduction op if from a valid peer
+            if (FULL_WARPS)
+            {
+                if (lane_id < LOGICAL_WARP_THREADS - OFFSET)
+                    output = reduction_op(output, temp);
+            }
+            else
+            {
+                if (((lane_id + OFFSET) * FOLDED_ITEMS_PER_LANE) < folded_items_per_warp)
+                    output = reduction_op(output, temp);
+            }
+        }
+
+        return output;
+    }
+
+
+    /// Segmented reduction
+    template <
+        bool            HEAD_SEGMENTED,     ///< Whether flags indicate a segment-head or a segment-tail
+        typename        Flag,
+        typename        ReductionOp>
+    __device__ __forceinline__ T SegmentedReduce(
+        T               input,              ///< [in] Calling thread's input
+        Flag            flag,               ///< [in] Whether or not the current lane is a segment head/tail
+        ReductionOp     reduction_op)       ///< [in] Binary reduction operator
+    {
+        typedef typename WordAlignment<T>::ShuffleWord ShuffleWord;
+
+        T output = input;
+
+        const int       WORDS           = (sizeof(T) + sizeof(ShuffleWord) - 1) / sizeof(ShuffleWord);
+        T               temp;
+        ShuffleWord     *temp_alias     = reinterpret_cast<ShuffleWord *>(&temp);
+        ShuffleWord     *output_alias   = reinterpret_cast<ShuffleWord *>(&output);
+
+        // Get the start flags for each thread in the warp.
+        int warp_flags = __ballot(flag);
+
+        if (!HEAD_SEGMENTED)
+            warp_flags <<= 1;
+
+        // Keep bits above the current thread.
+        warp_flags &= LaneMaskGt();
+
+        // Accommodate packing of multiple logical warps in a single physical warp
+        if ((LOGICAL_WARPS > 1) && (LOGICAL_WARP_THREADS < 32))
+            warp_flags >>= (warp_id * LOGICAL_WARP_THREADS);
+
+        // Find next flag
+        int next_flag = __clz(__brev(warp_flags));
+
+        // Clip the next segment at the warp boundary if necessary
+        if (LOGICAL_WARP_THREADS != 32)
+            next_flag = CUB_MIN(next_flag, LOGICAL_WARP_THREADS);
+
+        // Iterate scan steps
+        #pragma unroll
+        for (int STEP = 0; STEP < STEPS; STEP++)
+        {
+            const int OFFSET = 1 << STEP;
+
+            // Grab addend from peer
+            #pragma unroll
+            for (int WORD = 0; WORD < WORDS; ++WORD)
+            {
+                unsigned int shuffle_word = output_alias[WORD];
+
+                asm(
+                    "  shfl.down.b32 %0, %1, %2, %3;"
+                    : "=r"(shuffle_word) : "r"(shuffle_word), "r"(OFFSET), "r"(SHFL_C));
+                temp_alias[WORD] = (ShuffleWord) shuffle_word;
+
+            }
+
+            // Perform reduction op if valid
+            if (OFFSET < next_flag - lane_id)
+                output = reduction_op(output, temp);
+        }
+
+        return output;
+    }
+};
+
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/warp/specializations/warp_reduce_smem.cuh b/lib/kokkos/TPL/cub/warp/specializations/warp_reduce_smem.cuh
new file mode 100755
index 0000000000..a32d5fdd74
--- /dev/null
+++ b/lib/kokkos/TPL/cub/warp/specializations/warp_reduce_smem.cuh
@@ -0,0 +1,291 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * cub::WarpReduceSmem provides smem-based variants of parallel reduction across CUDA warps.
+ */
+
+#pragma once
+
+#include "../../thread/thread_operators.cuh"
+#include "../../thread/thread_load.cuh"
+#include "../../thread/thread_store.cuh"
+#include "../../util_type.cuh"
+#include "../../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+/**
+ * \brief WarpReduceSmem provides smem-based variants of parallel reduction across CUDA warps.
+ */
+template <
+    typename    T,                      ///< Data type being reduced
+    int         LOGICAL_WARPS,          ///< Number of logical warps entrant
+    int         LOGICAL_WARP_THREADS>   ///< Number of threads per logical warp
+struct WarpReduceSmem
+{
+    /******************************************************************************
+     * Constants and typedefs
+     ******************************************************************************/
+
+    enum
+    {
+        /// Whether the logical warp size is a power-of-two
+        POW_OF_TWO = ((LOGICAL_WARP_THREADS & (LOGICAL_WARP_THREADS - 1)) == 0),
+
+        /// The number of warp scan steps
+        STEPS = Log2<LOGICAL_WARP_THREADS>::VALUE,
+
+        /// The number of threads in half a warp
+        HALF_WARP_THREADS = 1 << (STEPS - 1),
+
+        /// The number of shared memory elements per warp
+        WARP_SMEM_ELEMENTS =  LOGICAL_WARP_THREADS + HALF_WARP_THREADS,
+    };
+
+    /// Shared memory flag type
+    typedef unsigned char SmemFlag;
+
+    /// Shared memory storage layout type (1.5 warps-worth of elements for each warp)
+    typedef T _TempStorage[LOGICAL_WARPS][WARP_SMEM_ELEMENTS];
+
+    // Alias wrapper allowing storage to be unioned
+    struct TempStorage : Uninitialized<_TempStorage> {};
+
+
+    /******************************************************************************
+     * Thread fields
+     ******************************************************************************/
+
+    _TempStorage     &temp_storage;
+    int             warp_id;
+    int             lane_id;
+
+
+    /******************************************************************************
+     * Construction
+     ******************************************************************************/
+
+    /// Constructor
+    __device__ __forceinline__ WarpReduceSmem(
+        TempStorage     &temp_storage,
+        int             warp_id,
+        int             lane_id)
+    :
+        temp_storage(temp_storage.Alias()),
+        warp_id(warp_id),
+        lane_id(lane_id)
+    {}
+
+
+    /******************************************************************************
+     * Operation
+     ******************************************************************************/
+
+    /**
+     * Reduction
+     */
+    template <
+        bool                FULL_WARPS,             ///< Whether all lanes in each warp are contributing a valid fold of items
+        int                 FOLDED_ITEMS_PER_LANE,  ///< Number of items folded into each lane
+        typename            ReductionOp>
+    __device__ __forceinline__ T Reduce(
+        T                   input,                  ///< [in] Calling thread's input
+        int                 folded_items_per_warp,  ///< [in] Total number of valid items folded into each logical warp
+        ReductionOp         reduction_op)           ///< [in] Reduction operator
+    {
+        for (int STEP = 0; STEP < STEPS; STEP++)
+        {
+            const int OFFSET = 1 << STEP;
+
+            // Share input through buffer
+            ThreadStore<STORE_VOLATILE>(&temp_storage[warp_id][lane_id], input);
+
+            // Update input if peer_addend is in range
+            if ((FULL_WARPS && POW_OF_TWO) || ((lane_id + OFFSET) * FOLDED_ITEMS_PER_LANE < folded_items_per_warp))
+            {
+                T peer_addend = ThreadLoad<LOAD_VOLATILE>(&temp_storage[warp_id][lane_id + OFFSET]);
+                input = reduction_op(input, peer_addend);
+            }
+        }
+
+        return input;
+    }
+
+
+    /**
+     * Segmented reduction
+     */
+    template <
+        bool            HEAD_SEGMENTED,     ///< Whether flags indicate a segment-head or a segment-tail
+        typename        Flag,
+        typename        ReductionOp>
+    __device__ __forceinline__ T SegmentedReduce(
+        T               input,              ///< [in] Calling thread's input
+        Flag            flag,               ///< [in] Whether or not the current lane is a segment head/tail
+        ReductionOp     reduction_op)       ///< [in] Reduction operator
+    {
+    #if CUB_PTX_ARCH >= 200
+
+        // Ballot-based segmented reduce
+
+        // Get the start flags for each thread in the warp.
+        int warp_flags = __ballot(flag);
+
+        if (!HEAD_SEGMENTED)
+            warp_flags <<= 1;
+
+        // Keep bits above the current thread.
+        warp_flags &= LaneMaskGt();
+
+        // Accommodate packing of multiple logical warps in a single physical warp
+        if ((LOGICAL_WARPS > 1) && (LOGICAL_WARP_THREADS < 32))
+            warp_flags >>= (warp_id * LOGICAL_WARP_THREADS);
+
+        // Find next flag
+        int next_flag = __clz(__brev(warp_flags));
+
+        // Clip the next segment at the warp boundary if necessary
+        if (LOGICAL_WARP_THREADS != 32)
+            next_flag = CUB_MIN(next_flag, LOGICAL_WARP_THREADS);
+
+        for (int STEP = 0; STEP < STEPS; STEP++)
+        {
+            const int OFFSET = 1 << STEP;
+
+            // Share input into buffer
+            ThreadStore<STORE_VOLATILE>(&temp_storage[warp_id][lane_id], input);
+
+            // Update input if peer_addend is in range
+            if (OFFSET < next_flag - lane_id)
+            {
+                T peer_addend = ThreadLoad<LOAD_VOLATILE>(&temp_storage[warp_id][lane_id + OFFSET]);
+                input = reduction_op(input, peer_addend);
+            }
+        }
+
+        return input;
+
+    #else
+
+        // Smem-based segmented reduce
+
+        enum
+        {
+            UNSET   = 0x0,  // Is initially unset
+            SET     = 0x1,  // Is initially set
+            SEEN    = 0x2,  // Has seen another head flag from a successor peer
+        };
+
+        // Alias flags onto shared data storage
+        volatile SmemFlag *flag_storage = reinterpret_cast<SmemFlag*>(temp_storage[warp_id]);
+
+        SmemFlag flag_status = (flag) ? SET : UNSET;
+
+        for (int STEP = 0; STEP < STEPS; STEP++)
+        {
+            const int OFFSET = 1 << STEP;
+
+            // Share input through buffer
+            ThreadStore<STORE_VOLATILE>(&temp_storage[warp_id][lane_id], input);
+
+            // Get peer from buffer
+            T peer_addend = ThreadLoad<LOAD_VOLATILE>(&temp_storage[warp_id][lane_id + OFFSET]);
+
+            // Share flag through buffer
+            flag_storage[lane_id] = flag_status;
+
+            // Get peer flag from buffer
+            SmemFlag peer_flag_status = flag_storage[lane_id + OFFSET];
+
+            // Update input if peer was in range
+            if (lane_id < LOGICAL_WARP_THREADS - OFFSET)
+            {
+                if (HEAD_SEGMENTED)
+                {
+                    // Head-segmented
+                    if ((flag_status & SEEN) == 0)
+                    {
+                        // Has not seen a more distant head flag
+                        if (peer_flag_status & SET)
+                        {
+                            // Has now seen a head flag
+                            flag_status |= SEEN;
+                        }
+                        else
+                        {
+                            // Peer is not a head flag: grab its count
+                            input = reduction_op(input, peer_addend);
+                        }
+
+                        // Update seen status to include that of peer
+                        flag_status |= (peer_flag_status & SEEN);
+                    }
+                }
+                else
+                {
+                    // Tail-segmented.  Simply propagate flag status
+                    if (!flag_status)
+                    {
+                        input = reduction_op(input, peer_addend);
+                        flag_status |= peer_flag_status;
+                    }
+
+                }
+            }
+        }
+
+        return input;
+
+    #endif
+    }
+
+
+    /**
+     * Summation
+     */
+    template <
+        bool            FULL_WARPS,             ///< Whether all lanes in each warp are contributing a valid fold of items
+        int             FOLDED_ITEMS_PER_LANE>  ///< Number of items folded into each lane
+    __device__ __forceinline__ T Sum(
+        T               input,                  ///< [in] Calling thread's input
+        int             folded_items_per_warp)  ///< [in] Total number of valid items folded into each logical warp
+    {
+        return Reduce<FULL_WARPS, FOLDED_ITEMS_PER_LANE>(input, folded_items_per_warp, cub::Sum());
+    }
+
+};
+
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/warp/specializations/warp_scan_shfl.cuh b/lib/kokkos/TPL/cub/warp/specializations/warp_scan_shfl.cuh
new file mode 100755
index 0000000000..5585396cec
--- /dev/null
+++ b/lib/kokkos/TPL/cub/warp/specializations/warp_scan_shfl.cuh
@@ -0,0 +1,371 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * cub::WarpScanShfl provides SHFL-based variants of parallel prefix scan across CUDA warps.
+ */
+
+#pragma once
+
+#include "../../thread/thread_operators.cuh"
+#include "../../util_type.cuh"
+#include "../../util_ptx.cuh"
+#include "../../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+/**
+ * \brief WarpScanShfl provides SHFL-based variants of parallel prefix scan across CUDA warps.
+ */
+template <
+    typename    T,                      ///< Data type being scanned
+    int         LOGICAL_WARPS,          ///< Number of logical warps entrant
+    int         LOGICAL_WARP_THREADS>   ///< Number of threads per logical warp
+struct WarpScanShfl
+{
+
+    /******************************************************************************
+     * Constants and typedefs
+     ******************************************************************************/
+
+    enum
+    {
+        /// The number of warp scan steps
+        STEPS = Log2<LOGICAL_WARP_THREADS>::VALUE,
+
+        // The 5-bit SHFL mask for logically splitting warps into sub-segments starts 8-bits up
+        SHFL_C = ((-1 << STEPS) & 31) << 8,
+    };
+
+    /// Shared memory storage layout type
+    typedef NullType TempStorage;
+
+
+    /******************************************************************************
+     * Thread fields
+     ******************************************************************************/
+
+    int             warp_id;
+    int             lane_id;
+
+    /******************************************************************************
+     * Construction
+     ******************************************************************************/
+
+    /// Constructor
+    __device__ __forceinline__ WarpScanShfl(
+        TempStorage &temp_storage,
+        int warp_id,
+        int lane_id)
+    :
+        warp_id(warp_id),
+        lane_id(lane_id)
+    {}
+
+
+    /******************************************************************************
+     * Operation
+     ******************************************************************************/
+
+    /// Broadcast
+    __device__ __forceinline__ T Broadcast(
+        T               input,              ///< [in] The value to broadcast
+        int             src_lane)           ///< [in] Which warp lane is to do the broadcasting
+    {
+        typedef typename WordAlignment<T>::ShuffleWord ShuffleWord;
+
+        const int       WORDS           = (sizeof(T) + sizeof(ShuffleWord) - 1) / sizeof(ShuffleWord);
+        T               output;
+        ShuffleWord     *output_alias   = reinterpret_cast<ShuffleWord *>(&output);
+        ShuffleWord     *input_alias    = reinterpret_cast<ShuffleWord *>(&input);
+
+        #pragma unroll
+        for (int WORD = 0; WORD < WORDS; ++WORD)
+        {
+            unsigned int shuffle_word = input_alias[WORD];
+            asm("shfl.idx.b32 %0, %1, %2, %3;"
+                : "=r"(shuffle_word) : "r"(shuffle_word), "r"(src_lane), "r"(LOGICAL_WARP_THREADS - 1));
+            output_alias[WORD] = (ShuffleWord) shuffle_word;
+        }
+
+        return output;
+    }
+
+
+    //---------------------------------------------------------------------
+    // Inclusive operations
+    //---------------------------------------------------------------------
+
+    /// Inclusive prefix sum with aggregate (single-SHFL)
+    __device__ __forceinline__ void InclusiveSum(
+        T               input,              ///< [in] Calling thread's input item.
+        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
+        T               &warp_aggregate,    ///< [out] Warp-wide aggregate reduction of input items.
+        Int2Type<true>  single_shfl)
+    {
+        unsigned int temp = reinterpret_cast<unsigned int &>(input);
+
+        // Iterate scan steps
+        #pragma unroll
+        for (int STEP = 0; STEP < STEPS; STEP++)
+        {
+            // Use predicate set from SHFL to guard against invalid peers
+            asm(
+                "{"
+                "  .reg .u32 r0;"
+                "  .reg .pred p;"
+                "  shfl.up.b32 r0|p, %1, %2, %3;"
+                "  @p add.u32 r0, r0, %4;"
+                "  mov.u32 %0, r0;"
+                "}"
+                : "=r"(temp) : "r"(temp), "r"(1 << STEP), "r"(SHFL_C), "r"(temp));
+        }
+
+        output = temp;
+
+        // Grab aggregate from last warp lane
+        warp_aggregate = Broadcast(output, LOGICAL_WARP_THREADS - 1);
+    }
+
+
+    /// Inclusive prefix sum with aggregate (multi-SHFL)
+    __device__ __forceinline__ void InclusiveSum(
+        T               input,              ///< [in] Calling thread's input item.
+        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
+        T               &warp_aggregate,    ///< [out] Warp-wide aggregate reduction of input items.
+        Int2Type<false> single_shfl)        ///< [in] Marker type indicating whether only one SHFL instruction is required
+    {
+        // Delegate to generic scan
+        InclusiveScan(input, output, Sum(), warp_aggregate);
+    }
+
+
+    /// Inclusive prefix sum with aggregate (specialized for float)
+    __device__ __forceinline__ void InclusiveSum(
+        float           input,              ///< [in] Calling thread's input item.
+        float           &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
+        float           &warp_aggregate)    ///< [out] Warp-wide aggregate reduction of input items.
+    {
+        output = input;
+
+        // Iterate scan steps
+        #pragma unroll
+        for (int STEP = 0; STEP < STEPS; STEP++)
+        {
+            // Use predicate set from SHFL to guard against invalid peers
+            asm(
+                "{"
+                "  .reg .f32 r0;"
+                "  .reg .pred p;"
+                "  shfl.up.b32 r0|p, %1, %2, %3;"
+                "  @p add.f32 r0, r0, %4;"
+                "  mov.f32 %0, r0;"
+                "}"
+                : "=f"(output) : "f"(output), "r"(1 << STEP), "r"(SHFL_C), "f"(output));
+        }
+
+        // Grab aggregate from last warp lane
+        warp_aggregate = Broadcast(output, LOGICAL_WARP_THREADS - 1);
+    }
+
+
+    /// Inclusive prefix sum with aggregate (specialized for unsigned long long)
+    __device__ __forceinline__ void InclusiveSum(
+        unsigned long long  input,              ///< [in] Calling thread's input item.
+        unsigned long long  &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
+        unsigned long long  &warp_aggregate)    ///< [out] Warp-wide aggregate reduction of input items.
+    {
+        output = input;
+
+        // Iterate scan steps
+        #pragma unroll
+        for (int STEP = 0; STEP < STEPS; STEP++)
+        {
+            // Use predicate set from SHFL to guard against invalid peers
+            asm(
+                "{"
+                "  .reg .u32 r0;"
+                "  .reg .u32 r1;"
+                "  .reg .u32 lo;"
+                "  .reg .u32 hi;"
+                "  .reg .pred p;"
+                "  mov.b64 {lo, hi}, %1;"
+                "  shfl.up.b32 r0|p, lo, %2, %3;"
+                "  shfl.up.b32 r1|p, hi, %2, %3;"
+                "  @p add.cc.u32 r0, r0, lo;"
+                "  @p addc.u32 r1, r1, hi;"
+                "  mov.b64 %0, {r0, r1};"
+                "}"
+                : "=l"(output) : "l"(output), "r"(1 << STEP), "r"(SHFL_C));
+        }
+
+        // Grab aggregate from last warp lane
+        warp_aggregate = Broadcast(output, LOGICAL_WARP_THREADS - 1);
+    }
+
+
+    /// Inclusive prefix sum with aggregate (generic)
+    template <typename _T>
+    __device__ __forceinline__ void InclusiveSum(
+        _T               input,             ///< [in] Calling thread's input item.
+        _T               &output,           ///< [out] Calling thread's output item.  May be aliased with \p input.
+        _T               &warp_aggregate)   ///< [out] Warp-wide aggregate reduction of input items.
+    {
+        // Whether sharing can be done with a single SHFL instruction (vs multiple SFHL instructions)
+        Int2Type<(Traits<_T>::PRIMITIVE) && (sizeof(_T) <= sizeof(unsigned int))> single_shfl;
+
+        InclusiveSum(input, output, warp_aggregate, single_shfl);
+    }
+
+
+    /// Inclusive prefix sum
+    __device__ __forceinline__ void InclusiveSum(
+        T               input,              ///< [in] Calling thread's input item.
+        T               &output)            ///< [out] Calling thread's output item.  May be aliased with \p input.
+    {
+        T warp_aggregate;
+        InclusiveSum(input, output, warp_aggregate);
+    }
+
+
+    /// Inclusive scan with aggregate
+    template <typename ScanOp>
+    __device__ __forceinline__ void InclusiveScan(
+        T               input,              ///< [in] Calling thread's input item.
+        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
+        ScanOp          scan_op,            ///< [in] Binary scan operator
+        T               &warp_aggregate)    ///< [out] Warp-wide aggregate reduction of input items.
+    {
+        output = input;
+
+        // Iterate scan steps
+        #pragma unroll
+        for (int STEP = 0; STEP < STEPS; STEP++)
+        {
+            // Grab addend from peer
+            const int OFFSET = 1 << STEP;
+            T temp = ShuffleUp(output, OFFSET);
+
+            // Perform scan op if from a valid peer
+            if (lane_id >= OFFSET)
+                output = scan_op(temp, output);
+        }
+
+        // Grab aggregate from last warp lane
+        warp_aggregate = Broadcast(output, LOGICAL_WARP_THREADS - 1);
+    }
+
+
+    /// Inclusive scan
+    template <typename ScanOp>
+    __device__ __forceinline__ void InclusiveScan(
+        T               input,              ///< [in] Calling thread's input item.
+        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
+        ScanOp          scan_op)            ///< [in] Binary scan operator
+    {
+        T warp_aggregate;
+        InclusiveScan(input, output, scan_op, warp_aggregate);
+    }
+
+
+    //---------------------------------------------------------------------
+    // Exclusive operations
+    //---------------------------------------------------------------------
+
+    /// Exclusive scan with aggregate
+    template <typename ScanOp>
+    __device__ __forceinline__ void ExclusiveScan(
+        T               input,              ///< [in] Calling thread's input item.
+        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
+        T               identity,           ///< [in] Identity value
+        ScanOp          scan_op,            ///< [in] Binary scan operator
+        T               &warp_aggregate)    ///< [out] Warp-wide aggregate reduction of input items.
+    {
+        // Compute inclusive scan
+        T inclusive;
+        InclusiveScan(input, inclusive, scan_op, warp_aggregate);
+
+        // Grab result from predecessor
+        T exclusive = ShuffleUp(inclusive, 1);
+
+        output = (lane_id == 0) ?
+            identity :
+            exclusive;
+    }
+
+
+    /// Exclusive scan
+    template <typename ScanOp>
+    __device__ __forceinline__ void ExclusiveScan(
+        T               input,              ///< [in] Calling thread's input item.
+        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
+        T               identity,           ///< [in] Identity value
+        ScanOp          scan_op)            ///< [in] Binary scan operator
+    {
+        T warp_aggregate;
+        ExclusiveScan(input, output, identity, scan_op, warp_aggregate);
+    }
+
+
+    /// Exclusive scan with aggregate, without identity
+    template <typename ScanOp>
+    __device__ __forceinline__ void ExclusiveScan(
+        T               input,              ///< [in] Calling thread's input item.
+        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
+        ScanOp          scan_op,            ///< [in] Binary scan operator
+        T               &warp_aggregate)    ///< [out] Warp-wide aggregate reduction of input items.
+    {
+        // Compute inclusive scan
+        T inclusive;
+        InclusiveScan(input, inclusive, scan_op, warp_aggregate);
+
+        // Grab result from predecessor
+        output = ShuffleUp(inclusive, 1);
+    }
+
+
+    /// Exclusive scan without identity
+    template <typename ScanOp>
+    __device__ __forceinline__ void ExclusiveScan(
+        T               input,              ///< [in] Calling thread's input item.
+        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
+        ScanOp          scan_op)            ///< [in] Binary scan operator
+    {
+        T warp_aggregate;
+        ExclusiveScan(input, output, scan_op, warp_aggregate);
+    }
+};
+
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/warp/specializations/warp_scan_smem.cuh b/lib/kokkos/TPL/cub/warp/specializations/warp_scan_smem.cuh
new file mode 100755
index 0000000000..513b35ceff
--- /dev/null
+++ b/lib/kokkos/TPL/cub/warp/specializations/warp_scan_smem.cuh
@@ -0,0 +1,327 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * cub::WarpScanSmem provides smem-based variants of parallel prefix scan across CUDA warps.
+ */
+
+#pragma once
+
+#include "../../thread/thread_operators.cuh"
+#include "../../thread/thread_load.cuh"
+#include "../../thread/thread_store.cuh"
+#include "../../util_type.cuh"
+#include "../../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+/**
+ * \brief WarpScanSmem provides smem-based variants of parallel prefix scan across CUDA warps.
+ */
+template <
+    typename    T,                      ///< Data type being scanned
+    int         LOGICAL_WARPS,          ///< Number of logical warps entrant
+    int         LOGICAL_WARP_THREADS>   ///< Number of threads per logical warp
+struct WarpScanSmem
+{
+    /******************************************************************************
+     * Constants and typedefs
+     ******************************************************************************/
+
+    enum
+    {
+        /// The number of warp scan steps
+        STEPS = Log2<LOGICAL_WARP_THREADS>::VALUE,
+
+        /// The number of threads in half a warp
+        HALF_WARP_THREADS = 1 << (STEPS - 1),
+
+        /// The number of shared memory elements per warp
+        WARP_SMEM_ELEMENTS =  LOGICAL_WARP_THREADS + HALF_WARP_THREADS,
+    };
+
+
+    /// Shared memory storage layout type (1.5 warps-worth of elements for each warp)
+    typedef T _TempStorage[LOGICAL_WARPS][WARP_SMEM_ELEMENTS];
+
+    // Alias wrapper allowing storage to be unioned
+    struct TempStorage : Uninitialized<_TempStorage> {};
+
+
+    /******************************************************************************
+     * Thread fields
+     ******************************************************************************/
+
+    _TempStorage     &temp_storage;
+    unsigned int    warp_id;
+    unsigned int    lane_id;
+
+
+    /******************************************************************************
+     * Construction
+     ******************************************************************************/
+
+    /// Constructor
+    __device__ __forceinline__ WarpScanSmem(
+        TempStorage     &temp_storage,
+        int             warp_id,
+        int             lane_id)
+    :
+        temp_storage(temp_storage.Alias()),
+        warp_id(warp_id),
+        lane_id(lane_id)
+    {}
+
+
+    /******************************************************************************
+     * Operation
+     ******************************************************************************/
+
+    /// Initialize identity padding (specialized for operations that have identity)
+    __device__ __forceinline__ void InitIdentity(Int2Type<true> has_identity)
+    {
+        T identity = T();
+        ThreadStore<STORE_VOLATILE>(&temp_storage[warp_id][lane_id], identity);
+    }
+
+
+    /// Initialize identity padding (specialized for operations without identity)
+    __device__ __forceinline__ void InitIdentity(Int2Type<false> has_identity)
+    {}
+
+
+    /// Basic inclusive scan iteration(template unrolled, base-case specialization)
+    template <
+        bool HAS_IDENTITY,
+        typename ScanOp>
+    __device__ __forceinline__ void ScanStep(
+        T               &partial,
+        ScanOp          scan_op,
+        Int2Type<STEPS>  step)
+    {}
+
+
+    /// Basic inclusive scan iteration (template unrolled, inductive-case specialization)
+    template <
+        bool        HAS_IDENTITY,
+        int         STEP,
+        typename    ScanOp>
+    __device__ __forceinline__ void ScanStep(
+        T               &partial,
+        ScanOp          scan_op,
+        Int2Type<STEP>  step)
+    {
+        const int OFFSET = 1 << STEP;
+
+        // Share partial into buffer
+        ThreadStore<STORE_VOLATILE>(&temp_storage[warp_id][HALF_WARP_THREADS + lane_id], partial);
+
+        // Update partial if addend is in range
+        if (HAS_IDENTITY || (lane_id >= OFFSET))
+        {
+            T addend = ThreadLoad<LOAD_VOLATILE>(&temp_storage[warp_id][HALF_WARP_THREADS + lane_id - OFFSET]);
+            partial = scan_op(addend, partial);
+        }
+
+        ScanStep<HAS_IDENTITY>(partial, scan_op, Int2Type<STEP + 1>());
+    }
+
+
+    /// Broadcast
+    __device__ __forceinline__ T Broadcast(
+        T               input,              ///< [in] The value to broadcast
+        unsigned int    src_lane)           ///< [in] Which warp lane is to do the broadcasting
+    {
+        if (lane_id == src_lane)
+        {
+            ThreadStore<STORE_VOLATILE>(temp_storage[warp_id], input);
+        }
+
+        return ThreadLoad<LOAD_VOLATILE>(temp_storage[warp_id]);
+    }
+
+
+    /// Basic inclusive scan
+    template <
+        bool        HAS_IDENTITY,
+        bool        SHARE_FINAL,
+        typename    ScanOp>
+    __device__ __forceinline__ T BasicScan(
+        T               partial,            ///< Calling thread's input partial reduction
+        ScanOp          scan_op)            ///< Binary associative scan functor
+    {
+        // Iterate scan steps
+        ScanStep<HAS_IDENTITY>(partial, scan_op, Int2Type<0>());
+
+        if (SHARE_FINAL)
+        {
+            // Share partial into buffer
+            ThreadStore<STORE_VOLATILE>(&temp_storage[warp_id][HALF_WARP_THREADS + lane_id], partial);
+        }
+
+        return partial;
+    }
+
+
+    /// Inclusive prefix sum
+    __device__ __forceinline__ void InclusiveSum(
+        T               input,              ///< [in] Calling thread's input item.
+        T               &output)            ///< [out] Calling thread's output item.  May be aliased with \p input.
+    {
+        const bool HAS_IDENTITY = Traits<T>::PRIMITIVE;
+
+        // Initialize identity region
+        InitIdentity(Int2Type<HAS_IDENTITY>());
+
+        // Compute inclusive warp scan (has identity, don't share final)
+        output = BasicScan<HAS_IDENTITY, false>(input, Sum());
+    }
+
+
+    /// Inclusive prefix sum with aggregate
+    __device__ __forceinline__ void InclusiveSum(
+        T               input,              ///< [in] Calling thread's input item.
+        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
+        T               &warp_aggregate)    ///< [out] Warp-wide aggregate reduction of input items.
+    {
+        const bool HAS_IDENTITY = Traits<T>::PRIMITIVE;
+
+        // Initialize identity region
+        InitIdentity(Int2Type<HAS_IDENTITY>());
+
+        // Compute inclusive warp scan (has identity, share final)
+        output = BasicScan<HAS_IDENTITY, true>(input, Sum());
+
+        // Retrieve aggregate in <em>warp-lane</em><sub>0</sub>
+        warp_aggregate = ThreadLoad<LOAD_VOLATILE>(&temp_storage[warp_id][WARP_SMEM_ELEMENTS - 1]);
+    }
+
+
+    /// Inclusive scan
+    template <typename ScanOp>
+    __device__ __forceinline__ void InclusiveScan(
+        T               input,              ///< [in] Calling thread's input item.
+        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
+        ScanOp          scan_op)            ///< [in] Binary scan operator
+    {
+        // Compute inclusive warp scan (no identity, don't share final)
+        output = BasicScan<false, false>(input, scan_op);
+    }
+
+
+    /// Inclusive scan with aggregate
+    template <typename ScanOp>
+    __device__ __forceinline__ void InclusiveScan(
+        T               input,              ///< [in] Calling thread's input item.
+        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
+        ScanOp          scan_op,            ///< [in] Binary scan operator
+        T               &warp_aggregate)    ///< [out] Warp-wide aggregate reduction of input items.
+    {
+        // Compute inclusive warp scan (no identity, share final)
+        output = BasicScan<false, true>(input, scan_op);
+
+        // Retrieve aggregate
+        warp_aggregate = ThreadLoad<LOAD_VOLATILE>(&temp_storage[warp_id][WARP_SMEM_ELEMENTS - 1]);
+    }
+
+    /// Exclusive scan
+    template <typename ScanOp>
+    __device__ __forceinline__ void ExclusiveScan(
+        T               input,              ///< [in] Calling thread's input item.
+        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
+        T               identity,           ///< [in] Identity value
+        ScanOp          scan_op)            ///< [in] Binary scan operator
+    {
+        // Initialize identity region
+        ThreadStore<STORE_VOLATILE>(&temp_storage[warp_id][lane_id], identity);
+
+        // Compute inclusive warp scan (identity, share final)
+        T inclusive = BasicScan<true, true>(input, scan_op);
+
+        // Retrieve exclusive scan
+        output = ThreadLoad<LOAD_VOLATILE>(&temp_storage[warp_id][HALF_WARP_THREADS + lane_id - 1]);
+    }
+
+
+    /// Exclusive scan with aggregate
+    template <typename ScanOp>
+    __device__ __forceinline__ void ExclusiveScan(
+        T               input,              ///< [in] Calling thread's input item.
+        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
+        T               identity,           ///< [in] Identity value
+        ScanOp          scan_op,            ///< [in] Binary scan operator
+        T               &warp_aggregate)    ///< [out] Warp-wide aggregate reduction of input items.
+    {
+        // Exclusive warp scan (which does share final)
+        ExclusiveScan(input, output, identity, scan_op);
+
+        // Retrieve aggregate
+        warp_aggregate = ThreadLoad<LOAD_VOLATILE>(&temp_storage[warp_id][WARP_SMEM_ELEMENTS - 1]);
+    }
+
+
+    /// Exclusive scan without identity
+    template <typename ScanOp>
+    __device__ __forceinline__ void ExclusiveScan(
+        T               input,              ///< [in] Calling thread's input item.
+        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
+        ScanOp          scan_op)            ///< [in] Binary scan operator
+    {
+        // Compute inclusive warp scan (no identity, share final)
+        T inclusive = BasicScan<false, true>(input, scan_op);
+
+        // Retrieve exclusive scan
+        output = ThreadLoad<LOAD_VOLATILE>(&temp_storage[warp_id][HALF_WARP_THREADS + lane_id - 1]);
+    }
+
+
+    /// Exclusive scan with aggregate, without identity
+    template <typename ScanOp>
+    __device__ __forceinline__ void ExclusiveScan(
+        T               input,              ///< [in] Calling thread's input item.
+        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
+        ScanOp          scan_op,            ///< [in] Binary scan operator
+        T               &warp_aggregate)    ///< [out] Warp-wide aggregate reduction of input items.
+    {
+        // Exclusive warp scan (which does share final)
+        ExclusiveScan(input, output, scan_op);
+
+        // Retrieve aggregate
+        warp_aggregate = ThreadLoad<LOAD_VOLATILE>(&temp_storage[warp_id][WARP_SMEM_ELEMENTS - 1]);
+    }
+
+};
+
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/warp/warp_reduce.cuh b/lib/kokkos/TPL/cub/warp/warp_reduce.cuh
new file mode 100755
index 0000000000..548369da14
--- /dev/null
+++ b/lib/kokkos/TPL/cub/warp/warp_reduce.cuh
@@ -0,0 +1,677 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * The cub::WarpReduce class provides [<em>collective</em>](index.html#sec0) methods for computing a parallel reduction of items partitioned across CUDA warp threads.
+ */
+
+#pragma once
+
+#include "specializations/warp_reduce_shfl.cuh"
+#include "specializations/warp_reduce_smem.cuh"
+#include "../thread/thread_operators.cuh"
+#include "../util_arch.cuh"
+#include "../util_type.cuh"
+#include "../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+
+/**
+ * \addtogroup WarpModule
+ * @{
+ */
+
+/**
+ * \brief The WarpReduce class provides [<em>collective</em>](index.html#sec0) methods for computing a parallel reduction of items partitioned across CUDA warp threads. ![](warp_reduce_logo.png)
+ *
+ * \par Overview
+ * A <a href="http://en.wikipedia.org/wiki/Reduce_(higher-order_function)"><em>reduction</em></a> (or <em>fold</em>)
+ * uses a binary combining operator to compute a single aggregate from a list of input elements.
+ *
+ * \tparam T                        The reduction input/output element type
+ * \tparam LOGICAL_WARPS            <b>[optional]</b> The number of entrant "logical" warps performing concurrent warp reductions.  Default is 1.
+ * \tparam LOGICAL_WARP_THREADS     <b>[optional]</b> The number of threads per "logical" warp (may be less than the number of hardware warp threads).  Default is the warp size of the targeted CUDA compute-capability (e.g., 32 threads for SM20).
+ *
+ * \par Simple Examples
+ * \warpcollective{WarpReduce}
+ * \par
+ * The code snippet below illustrates four concurrent warp sum reductions within a block of
+ * 128 threads (one per each of the 32-thread warps).
+ * \par
+ * \code
+ * #include <cub/cub.cuh>
+ *
+ * __global__ void ExampleKernel(...)
+ * {
+ *     // Specialize WarpReduce for 4 warps on type int
+ *     typedef cub::WarpReduce<int, 4> WarpReduce;
+ *
+ *     // Allocate shared memory for WarpReduce
+ *     __shared__ typename WarpReduce::TempStorage temp_storage;
+ *
+ *     // Obtain one input item per thread
+ *     int thread_data = ...
+ *
+ *     // Return the warp-wide sums to each lane0 (threads 0, 32, 64, and 96)
+ *     int aggregate = WarpReduce(temp_storage).Sum(thread_data);
+ *
+ * \endcode
+ * \par
+ * Suppose the set of input \p thread_data across the block of threads is <tt>0, 1, 2, 3, ..., 127</tt>.
+ * The corresponding output \p aggregate in threads 0, 32, 64, and 96 will \p 496, \p 1520,
+ * \p 2544, and \p 3568, respectively (and is undefined in other threads).
+ *
+ * \par
+ * The code snippet below illustrates a single warp sum reduction within a block of
+ * 128 threads.
+ * \par
+ * \code
+ * #include <cub/cub.cuh>
+ *
+ * __global__ void ExampleKernel(...)
+ * {
+ *     // Specialize WarpReduce for one warp on type int
+ *     typedef cub::WarpReduce<int, 1> WarpReduce;
+ *
+ *     // Allocate shared memory for WarpReduce
+ *     __shared__ typename WarpReduce::TempStorage temp_storage;
+ *     ...
+ *
+ *     // Only the first warp performs a reduction
+ *     if (threadIdx.x < 32)
+ *     {
+ *         // Obtain one input item per thread
+ *         int thread_data = ...
+ *
+ *         // Return the warp-wide sum to lane0
+ *         int aggregate = WarpReduce(temp_storage).Sum(thread_data);
+ *
+ * \endcode
+ * \par
+ * Suppose the set of input \p thread_data across the warp of threads is <tt>0, 1, 2, 3, ..., 31</tt>.
+ * The corresponding output \p aggregate in thread0 will be \p 496 (and is undefined in other threads).
+ *
+ * \par Usage and Performance Considerations
+ * - Supports "logical" warps smaller than the physical warp size (e.g., logical warps of 8 threads)
+ * - The number of entrant threads must be an multiple of \p LOGICAL_WARP_THREADS
+ * - Warp reductions are concurrent if more than one logical warp is participating
+ * - Uses special instructions when applicable (e.g., warp \p SHFL instructions)
+ * - Uses synchronization-free communication between warp lanes when applicable
+ * - Zero bank conflicts for most types
+ * - Computation is slightly more efficient (i.e., having lower instruction overhead) for:
+ *     - Summation (<b><em>vs.</em></b> generic reduction)
+ *     - The architecture's warp size is a whole multiple of \p LOGICAL_WARP_THREADS
+ *
+ */
+template <
+    typename    T,
+    int         LOGICAL_WARPS           = 1,
+    int         LOGICAL_WARP_THREADS    = PtxArchProps::WARP_THREADS>
+class WarpReduce
+{
+private:
+
+    /******************************************************************************
+     * Constants and typedefs
+     ******************************************************************************/
+
+    enum
+    {
+        POW_OF_TWO = ((LOGICAL_WARP_THREADS & (LOGICAL_WARP_THREADS - 1)) == 0),
+    };
+
+public:
+
+    #ifndef DOXYGEN_SHOULD_SKIP_THIS    // Do not document
+
+    /// Internal specialization.  Use SHFL-based reduction if (architecture is >= SM30) and ((only one logical warp) or (LOGICAL_WARP_THREADS is a power-of-two))
+    typedef typename If<(CUB_PTX_ARCH >= 300) && ((LOGICAL_WARPS == 1) || POW_OF_TWO),
+        WarpReduceShfl<T, LOGICAL_WARPS, LOGICAL_WARP_THREADS>,
+        WarpReduceSmem<T, LOGICAL_WARPS, LOGICAL_WARP_THREADS> >::Type InternalWarpReduce;
+
+    #endif // DOXYGEN_SHOULD_SKIP_THIS
+
+
+private:
+
+    /// Shared memory storage layout type for WarpReduce
+    typedef typename InternalWarpReduce::TempStorage _TempStorage;
+
+
+    /******************************************************************************
+     * Thread fields
+     ******************************************************************************/
+
+    /// Shared storage reference
+    _TempStorage &temp_storage;
+
+    /// Warp ID
+    int warp_id;
+
+    /// Lane ID
+    int lane_id;
+
+
+    /******************************************************************************
+     * Utility methods
+     ******************************************************************************/
+
+    /// Internal storage allocator
+    __device__ __forceinline__ _TempStorage& PrivateStorage()
+    {
+        __shared__ TempStorage private_storage;
+        return private_storage;
+    }
+
+
+public:
+
+    /// \smemstorage{WarpReduce}
+    struct TempStorage : Uninitialized<_TempStorage> {};
+
+
+    /******************************************************************//**
+     * \name Collective constructors
+     *********************************************************************/
+    //@{
+
+
+    /**
+     * \brief Collective constructor for 1D thread blocks using a private static allocation of shared memory as temporary storage.  Logical warp and lane identifiers are constructed from <tt>threadIdx.x</tt>.
+     *
+     */
+    __device__ __forceinline__ WarpReduce()
+    :
+        temp_storage(PrivateStorage()),
+        warp_id((LOGICAL_WARPS == 1) ?
+            0 :
+            threadIdx.x / LOGICAL_WARP_THREADS),
+        lane_id(((LOGICAL_WARPS == 1) || (LOGICAL_WARP_THREADS == PtxArchProps::WARP_THREADS)) ?
+            LaneId() :
+            threadIdx.x % LOGICAL_WARP_THREADS)
+    {}
+
+
+    /**
+     * \brief Collective constructor for 1D thread blocks using the specified memory allocation as temporary storage.  Logical warp and lane identifiers are constructed from <tt>threadIdx.x</tt>.
+     */
+    __device__ __forceinline__ WarpReduce(
+        TempStorage &temp_storage)             ///< [in] Reference to memory allocation having layout type TempStorage
+    :
+        temp_storage(temp_storage.Alias()),
+        warp_id((LOGICAL_WARPS == 1) ?
+            0 :
+            threadIdx.x / LOGICAL_WARP_THREADS),
+        lane_id(((LOGICAL_WARPS == 1) || (LOGICAL_WARP_THREADS == PtxArchProps::WARP_THREADS)) ?
+            LaneId() :
+            threadIdx.x % LOGICAL_WARP_THREADS)
+    {}
+
+
+    /**
+     * \brief Collective constructor using a private static allocation of shared memory as temporary storage.  Threads are identified using the given warp and lane identifiers.
+     */
+    __device__ __forceinline__ WarpReduce(
+        int warp_id,                           ///< [in] A suitable warp membership identifier
+        int lane_id)                           ///< [in] A lane identifier within the warp
+    :
+        temp_storage(PrivateStorage()),
+        warp_id(warp_id),
+        lane_id(lane_id)
+    {}
+
+
+    /**
+     * \brief Collective constructor using the specified memory allocation as temporary storage.  Threads are identified using the given warp and lane identifiers.
+     */
+    __device__ __forceinline__ WarpReduce(
+        TempStorage &temp_storage,             ///< [in] Reference to memory allocation having layout type TempStorage
+        int warp_id,                           ///< [in] A suitable warp membership identifier
+        int lane_id)                           ///< [in] A lane identifier within the warp
+    :
+        temp_storage(temp_storage.Alias()),
+        warp_id(warp_id),
+        lane_id(lane_id)
+    {}
+
+
+
+    //@}  end member group
+    /******************************************************************//**
+     * \name Summation reductions
+     *********************************************************************/
+    //@{
+
+
+    /**
+     * \brief Computes a warp-wide sum in each active warp.  The output is valid in warp <em>lane</em><sub>0</sub>.
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates four concurrent warp sum reductions within a block of
+     * 128 threads (one per each of the 32-thread warps).
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize WarpReduce for 4 warps on type int
+     *     typedef cub::WarpReduce<int, 4> WarpReduce;
+     *
+     *     // Allocate shared memory for WarpReduce
+     *     __shared__ typename WarpReduce::TempStorage temp_storage;
+     *
+     *     // Obtain one input item per thread
+     *     int thread_data = ...
+     *
+     *     // Return the warp-wide sums to each lane0
+     *     int aggregate = WarpReduce(temp_storage).Sum(thread_data);
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_data across the block of threads is <tt>0, 1, 2, 3, ..., 127</tt>.
+     * The corresponding output \p aggregate in threads 0, 32, 64, and 96 will \p 496, \p 1520,
+     * \p 2544, and \p 3568, respectively (and is undefined in other threads).
+     *
+     */
+    __device__ __forceinline__ T Sum(
+        T                   input)              ///< [in] Calling thread's input
+    {
+        return InternalWarpReduce(temp_storage, warp_id, lane_id).Sum<true, 1>(input, LOGICAL_WARP_THREADS);
+    }
+
+    /**
+     * \brief Computes a partially-full warp-wide sum in each active warp.  The output is valid in warp <em>lane</em><sub>0</sub>.
+     *
+     * All threads in each logical warp must agree on the same value for \p valid_items.  Otherwise the result is undefined.
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates a sum reduction within a single, partially-full
+     * block of 32 threads (one warp).
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(int *d_data, int valid_items)
+     * {
+     *     // Specialize WarpReduce for a single warp on type int
+     *     typedef cub::WarpReduce<int, 1> WarpReduce;
+     *
+     *     // Allocate shared memory for WarpReduce
+     *     __shared__ typename WarpReduce::TempStorage temp_storage;
+     *
+     *     // Obtain one input item per thread if in range
+     *     int thread_data;
+     *     if (threadIdx.x < valid_items)
+     *         thread_data = d_data[threadIdx.x];
+     *
+     *     // Return the warp-wide sums to each lane0
+     *     int aggregate = WarpReduce(temp_storage).Sum(
+     *         thread_data, valid_items);
+     *
+     * \endcode
+     * \par
+     * Suppose the input \p d_data is <tt>0, 1, 2, 3, 4, ...</tt> and \p valid_items
+     * is \p 4.  The corresponding output \p aggregate in thread0 is \p 6 (and is
+     * undefined in other threads).
+     *
+     */
+    __device__ __forceinline__ T Sum(
+        T                   input,              ///< [in] Calling thread's input
+        int                 valid_items)        ///< [in] Total number of valid items in the calling thread's logical warp (may be less than \p LOGICAL_WARP_THREADS)
+    {
+        // Determine if we don't need bounds checking
+        if (valid_items >= LOGICAL_WARP_THREADS)
+        {
+            return InternalWarpReduce(temp_storage, warp_id, lane_id).Sum<true, 1>(input, valid_items);
+        }
+        else
+        {
+            return InternalWarpReduce(temp_storage, warp_id, lane_id).Sum<false, 1>(input, valid_items);
+        }
+    }
+
+
+    /**
+     * \brief Computes a segmented sum in each active warp where segments are defined by head-flags.  The sum of each segment is returned to the first lane in that segment (which always includes <em>lane</em><sub>0</sub>).
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates a head-segmented warp sum
+     * reduction within a block of 32 threads (one warp).
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize WarpReduce for a single warp on type int
+     *     typedef cub::WarpReduce<int, 1> WarpReduce;
+     *
+     *     // Allocate shared memory for WarpReduce
+     *     __shared__ typename WarpReduce::TempStorage temp_storage;
+     *
+     *     // Obtain one input item and flag per thread
+     *     int thread_data = ...
+     *     int head_flag = ...
+     *
+     *     // Return the warp-wide sums to each lane0
+     *     int aggregate = WarpReduce(temp_storage).HeadSegmentedSum(
+     *         thread_data, head_flag);
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_data and \p head_flag across the block of threads
+     * is <tt>0, 1, 2, 3, ..., 31</tt> and is <tt>1, 0, 0, 0, 1, 0, 0, 0, ..., 1, 0, 0, 0</tt>,
+     * respectively.  The corresponding output \p aggregate in threads 0, 4, 8, etc. will be
+     * \p 6, \p 22, \p 38, etc. (and is undefined in other threads).
+     *
+     * \tparam ReductionOp     <b>[inferred]</b> Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     *
+     */
+    template <
+        typename            Flag>
+    __device__ __forceinline__ T HeadSegmentedSum(
+        T                   input,              ///< [in] Calling thread's input
+        Flag                head_flag)          ///< [in] Head flag denoting whether or not \p input is the start of a new segment
+    {
+        return HeadSegmentedReduce(input, head_flag, cub::Sum());
+    }
+
+
+    /**
+     * \brief Computes a segmented sum in each active warp where segments are defined by tail-flags.  The sum of each segment is returned to the first lane in that segment (which always includes <em>lane</em><sub>0</sub>).
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates a tail-segmented warp sum
+     * reduction within a block of 32 threads (one warp).
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize WarpReduce for a single warp on type int
+     *     typedef cub::WarpReduce<int, 1> WarpReduce;
+     *
+     *     // Allocate shared memory for WarpReduce
+     *     __shared__ typename WarpReduce::TempStorage temp_storage;
+     *
+     *     // Obtain one input item and flag per thread
+     *     int thread_data = ...
+     *     int tail_flag = ...
+     *
+     *     // Return the warp-wide sums to each lane0
+     *     int aggregate = WarpReduce(temp_storage).TailSegmentedSum(
+     *         thread_data, tail_flag);
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_data and \p tail_flag across the block of threads
+     * is <tt>0, 1, 2, 3, ..., 31</tt> and is <tt>0, 0, 0, 1, 0, 0, 0, 1, ..., 0, 0, 0, 1</tt>,
+     * respectively.  The corresponding output \p aggregate in threads 0, 4, 8, etc. will be
+     * \p 6, \p 22, \p 38, etc. (and is undefined in other threads).
+     *
+     * \tparam ReductionOp     <b>[inferred]</b> Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     */
+    template <
+        typename            Flag>
+    __device__ __forceinline__ T TailSegmentedSum(
+        T                   input,              ///< [in] Calling thread's input
+        Flag                tail_flag)          ///< [in] Head flag denoting whether or not \p input is the start of a new segment
+    {
+        return TailSegmentedReduce(input, tail_flag, cub::Sum());
+    }
+
+
+
+    //@}  end member group
+    /******************************************************************//**
+     * \name Generic reductions
+     *********************************************************************/
+    //@{
+
+    /**
+     * \brief Computes a warp-wide reduction in each active warp using the specified binary reduction functor.  The output is valid in warp <em>lane</em><sub>0</sub>.
+     *
+     * Supports non-commutative reduction operators
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates four concurrent warp max reductions within a block of
+     * 128 threads (one per each of the 32-thread warps).
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize WarpReduce for 4 warps on type int
+     *     typedef cub::WarpReduce<int, 4> WarpReduce;
+     *
+     *     // Allocate shared memory for WarpReduce
+     *     __shared__ typename WarpReduce::TempStorage temp_storage;
+     *
+     *     // Obtain one input item per thread
+     *     int thread_data = ...
+     *
+     *     // Return the warp-wide reductions to each lane0
+     *     int aggregate = WarpReduce(temp_storage).Reduce(
+     *         thread_data, cub::Max());
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_data across the block of threads is <tt>0, 1, 2, 3, ..., 127</tt>.
+     * The corresponding output \p aggregate in threads 0, 32, 64, and 96 will \p 31, \p 63,
+     * \p 95, and \p 127, respectively  (and is undefined in other threads).
+     *
+     * \tparam ReductionOp     <b>[inferred]</b> Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     */
+    template <typename ReductionOp>
+    __device__ __forceinline__ T Reduce(
+        T                   input,              ///< [in] Calling thread's input
+        ReductionOp         reduction_op)       ///< [in] Binary reduction operator
+    {
+        return InternalWarpReduce(temp_storage, warp_id, lane_id).Reduce<true, 1>(input, LOGICAL_WARP_THREADS, reduction_op);
+    }
+
+    /**
+     * \brief Computes a partially-full warp-wide reduction in each active warp using the specified binary reduction functor.  The output is valid in warp <em>lane</em><sub>0</sub>.
+     *
+     * All threads in each logical warp must agree on the same value for \p valid_items.  Otherwise the result is undefined.
+     *
+     * Supports non-commutative reduction operators
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates a max reduction within a single, partially-full
+     * block of 32 threads (one warp).
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(int *d_data, int valid_items)
+     * {
+     *     // Specialize WarpReduce for a single warp on type int
+     *     typedef cub::WarpReduce<int, 1> WarpReduce;
+     *
+     *     // Allocate shared memory for WarpReduce
+     *     __shared__ typename WarpReduce::TempStorage temp_storage;
+     *
+     *     // Obtain one input item per thread if in range
+     *     int thread_data;
+     *     if (threadIdx.x < valid_items)
+     *         thread_data = d_data[threadIdx.x];
+     *
+     *     // Return the warp-wide reductions to each lane0
+     *     int aggregate = WarpReduce(temp_storage).Reduce(
+     *         thread_data, cub::Max(), valid_items);
+     *
+     * \endcode
+     * \par
+     * Suppose the input \p d_data is <tt>0, 1, 2, 3, 4, ...</tt> and \p valid_items
+     * is \p 4.  The corresponding output \p aggregate in thread0 is \p 3 (and is
+     * undefined in other threads).
+     *
+     * \tparam ReductionOp     <b>[inferred]</b> Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     */
+    template <typename ReductionOp>
+    __device__ __forceinline__ T Reduce(
+        T                   input,              ///< [in] Calling thread's input
+        ReductionOp         reduction_op,       ///< [in] Binary reduction operator
+        int                 valid_items)        ///< [in] Total number of valid items in the calling thread's logical warp (may be less than \p LOGICAL_WARP_THREADS)
+    {
+        // Determine if we don't need bounds checking
+        if (valid_items >= LOGICAL_WARP_THREADS)
+        {
+            return InternalWarpReduce(temp_storage, warp_id, lane_id).Reduce<true, 1>(input, valid_items, reduction_op);
+        }
+        else
+        {
+            return InternalWarpReduce(temp_storage, warp_id, lane_id).Reduce<false, 1>(input, valid_items, reduction_op);
+        }
+    }
+
+
+    /**
+     * \brief Computes a segmented reduction in each active warp where segments are defined by head-flags.  The reduction of each segment is returned to the first lane in that segment (which always includes <em>lane</em><sub>0</sub>).
+     *
+     * Supports non-commutative reduction operators
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates a head-segmented warp max
+     * reduction within a block of 32 threads (one warp).
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize WarpReduce for a single warp on type int
+     *     typedef cub::WarpReduce<int, 1> WarpReduce;
+     *
+     *     // Allocate shared memory for WarpReduce
+     *     __shared__ typename WarpReduce::TempStorage temp_storage;
+     *
+     *     // Obtain one input item and flag per thread
+     *     int thread_data = ...
+     *     int head_flag = ...
+     *
+     *     // Return the warp-wide reductions to each lane0
+     *     int aggregate = WarpReduce(temp_storage).HeadSegmentedReduce(
+     *         thread_data, head_flag, cub::Max());
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_data and \p head_flag across the block of threads
+     * is <tt>0, 1, 2, 3, ..., 31</tt> and is <tt>1, 0, 0, 0, 1, 0, 0, 0, ..., 1, 0, 0, 0</tt>,
+     * respectively.  The corresponding output \p aggregate in threads 0, 4, 8, etc. will be
+     * \p 3, \p 7, \p 11, etc. (and is undefined in other threads).
+     *
+     * \tparam ReductionOp     <b>[inferred]</b> Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     */
+    template <
+        typename            ReductionOp,
+        typename            Flag>
+    __device__ __forceinline__ T HeadSegmentedReduce(
+        T                   input,              ///< [in] Calling thread's input
+        Flag                head_flag,          ///< [in] Head flag denoting whether or not \p input is the start of a new segment
+        ReductionOp         reduction_op)       ///< [in] Reduction operator
+    {
+        return InternalWarpReduce(temp_storage, warp_id, lane_id).template SegmentedReduce<true>(input, head_flag, reduction_op);
+    }
+
+
+    /**
+     * \brief Computes a segmented reduction in each active warp where segments are defined by tail-flags.  The reduction of each segment is returned to the first lane in that segment (which always includes <em>lane</em><sub>0</sub>).
+     *
+     * Supports non-commutative reduction operators
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates a tail-segmented warp max
+     * reduction within a block of 32 threads (one warp).
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize WarpReduce for a single warp on type int
+     *     typedef cub::WarpReduce<int, 1> WarpReduce;
+     *
+     *     // Allocate shared memory for WarpReduce
+     *     __shared__ typename WarpReduce::TempStorage temp_storage;
+     *
+     *     // Obtain one input item and flag per thread
+     *     int thread_data = ...
+     *     int tail_flag = ...
+     *
+     *     // Return the warp-wide reductions to each lane0
+     *     int aggregate = WarpReduce(temp_storage).TailSegmentedReduce(
+     *         thread_data, tail_flag, cub::Max());
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_data and \p tail_flag across the block of threads
+     * is <tt>0, 1, 2, 3, ..., 31</tt> and is <tt>0, 0, 0, 1, 0, 0, 0, 1, ..., 0, 0, 0, 1</tt>,
+     * respectively.  The corresponding output \p aggregate in threads 0, 4, 8, etc. will be
+     * \p 3, \p 7, \p 11, etc. (and is undefined in other threads).
+     *
+     * \tparam ReductionOp     <b>[inferred]</b> Binary reduction operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     */
+    template <
+        typename            ReductionOp,
+        typename            Flag>
+    __device__ __forceinline__ T TailSegmentedReduce(
+        T                   input,              ///< [in] Calling thread's input
+        Flag                tail_flag,          ///< [in] Tail flag denoting whether or not \p input is the end of the current segment
+        ReductionOp         reduction_op)       ///< [in] Reduction operator
+    {
+        return InternalWarpReduce(temp_storage, warp_id, lane_id).template SegmentedReduce<false>(input, tail_flag, reduction_op);
+    }
+
+
+
+    //@}  end member group
+};
+
+/** @} */       // end group WarpModule
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/TPL/cub/warp/warp_scan.cuh b/lib/kokkos/TPL/cub/warp/warp_scan.cuh
new file mode 100755
index 0000000000..a588b52bd4
--- /dev/null
+++ b/lib/kokkos/TPL/cub/warp/warp_scan.cuh
@@ -0,0 +1,1297 @@
+/******************************************************************************
+ * Copyright (c) 2011, Duane Merrill.  All rights reserved.
+ * Copyright (c) 2011-2013, NVIDIA CORPORATION.  All rights reserved.
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *     * Redistributions of source code must retain the above copyright
+ *       notice, this list of conditions and the following disclaimer.
+ *     * Redistributions in binary form must reproduce the above copyright
+ *       notice, this list of conditions and the following disclaimer in the
+ *       documentation and/or other materials provided with the distribution.
+ *     * Neither the name of the NVIDIA CORPORATION nor the
+ *       names of its contributors may be used to endorse or promote products
+ *       derived from this software without specific prior written permission.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL NVIDIA CORPORATION BE LIABLE FOR ANY
+ * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ *
+ ******************************************************************************/
+
+/**
+ * \file
+ * The cub::WarpScan class provides [<em>collective</em>](index.html#sec0) methods for computing a parallel prefix scan of items partitioned across CUDA warp threads.
+ */
+
+#pragma once
+
+#include "specializations/warp_scan_shfl.cuh"
+#include "specializations/warp_scan_smem.cuh"
+#include "../thread/thread_operators.cuh"
+#include "../util_arch.cuh"
+#include "../util_type.cuh"
+#include "../util_namespace.cuh"
+
+/// Optional outer namespace(s)
+CUB_NS_PREFIX
+
+/// CUB namespace
+namespace cub {
+
+/**
+ * \addtogroup WarpModule
+ * @{
+ */
+
+/**
+ * \brief The WarpScan class provides [<em>collective</em>](index.html#sec0) methods for computing a parallel prefix scan of items partitioned across CUDA warp threads.  ![](warp_scan_logo.png)
+ *
+ * \par Overview
+ * Given a list of input elements and a binary reduction operator, a [<em>prefix scan</em>](http://en.wikipedia.org/wiki/Prefix_sum)
+ * produces an output list where each element is computed to be the reduction
+ * of the elements occurring earlier in the input list.  <em>Prefix sum</em>
+ * connotes a prefix scan with the addition operator. The term \em inclusive indicates
+ * that the <em>i</em><sup>th</sup> output reduction incorporates the <em>i</em><sup>th</sup> input.
+ * The term \em exclusive indicates the <em>i</em><sup>th</sup> input is not incorporated into
+ * the <em>i</em><sup>th</sup> output reduction.
+ *
+ * \tparam T                        The scan input/output element type
+ * \tparam LOGICAL_WARPS            <b>[optional]</b> The number of "logical" warps performing concurrent warp scans. Default is 1.
+ * \tparam LOGICAL_WARP_THREADS     <b>[optional]</b> The number of threads per "logical" warp (may be less than the number of hardware warp threads).  Default is the warp size associated with the CUDA Compute Capability targeted by the compiler (e.g., 32 threads for SM20).
+ *
+ * \par Simple Examples
+ * \warpcollective{WarpScan}
+ * \par
+ * The code snippet below illustrates four concurrent warp prefix sums within a block of
+ * 128 threads (one per each of the 32-thread warps).
+ * \par
+ * \code
+ * #include <cub/cub.cuh>
+ *
+ * __global__ void ExampleKernel(...)
+ * {
+ *     // Specialize WarpScan for 4 warps on type int
+ *     typedef cub::WarpScan<int, 4> WarpScan;
+ *
+ *     // Allocate shared memory for WarpScan
+ *     __shared__ typename WarpScan::TempStorage temp_storage;
+ *
+ *     // Obtain one input item per thread
+ *     int thread_data = ...
+ *
+ *     // Compute warp-wide prefix sums
+ *     WarpScan(temp_storage).ExclusiveSum(thread_data, thread_data);
+ *
+ * \endcode
+ * \par
+ * Suppose the set of input \p thread_data across the block of threads is <tt>1, 1, 1, 1, ...</tt>.
+ * The corresponding output \p thread_data in each of the four warps of threads will be
+ * <tt>0, 1, 2, 3, ..., 31</tt>.
+ *
+ * \par
+ * The code snippet below illustrates a single warp prefix sum within a block of
+ * 128 threads.
+ * \par
+ * \code
+ * #include <cub/cub.cuh>
+ *
+ * __global__ void ExampleKernel(...)
+ * {
+ *     // Specialize WarpScan for one warp on type int
+ *     typedef cub::WarpScan<int, 1> WarpScan;
+ *
+ *     // Allocate shared memory for WarpScan
+ *     __shared__ typename WarpScan::TempStorage temp_storage;
+ *     ...
+ *
+ *     // Only the first warp performs a prefix sum
+ *     if (threadIdx.x < 32)
+ *     {
+ *         // Obtain one input item per thread
+ *         int thread_data = ...
+ *
+ *         // Compute warp-wide prefix sums
+ *         WarpScan(temp_storage).ExclusiveSum(thread_data, thread_data);
+ *
+ * \endcode
+ * \par
+ * Suppose the set of input \p thread_data across the warp of threads is <tt>1, 1, 1, 1, ...</tt>.
+ * The corresponding output \p thread_data will be <tt>0, 1, 2, 3, ..., 31</tt>.
+ *
+ * \par Usage and Performance Considerations
+ * - Supports "logical" warps smaller than the physical warp size (e.g., a logical warp of 8 threads)
+ * - The number of entrant threads must be an multiple of \p LOGICAL_WARP_THREADS
+ * - Warp scans are concurrent if more than one warp is participating
+ * - Uses special instructions when applicable (e.g., warp \p SHFL)
+ * - Uses synchronization-free communication between warp lanes when applicable
+ * - Zero bank conflicts for most types.
+ * - Computation is slightly more efficient (i.e., having lower instruction overhead) for:
+ *     - Summation (<b><em>vs.</em></b> generic scan)
+ *     - The architecture's warp size is a whole multiple of \p LOGICAL_WARP_THREADS
+ *
+ */
+template <
+    typename    T,
+    int         LOGICAL_WARPS           = 1,
+    int         LOGICAL_WARP_THREADS    = PtxArchProps::WARP_THREADS>
+class WarpScan
+{
+private:
+
+    /******************************************************************************
+     * Constants and typedefs
+     ******************************************************************************/
+
+    enum
+    {
+        POW_OF_TWO = ((LOGICAL_WARP_THREADS & (LOGICAL_WARP_THREADS - 1)) == 0),
+    };
+
+    /// Internal specialization.  Use SHFL-based reduction if (architecture is >= SM30) and ((only one logical warp) or (LOGICAL_WARP_THREADS is a power-of-two))
+    typedef typename If<(CUB_PTX_ARCH >= 300) && ((LOGICAL_WARPS == 1) || POW_OF_TWO),
+        WarpScanShfl<T, LOGICAL_WARPS, LOGICAL_WARP_THREADS>,
+        WarpScanSmem<T, LOGICAL_WARPS, LOGICAL_WARP_THREADS> >::Type InternalWarpScan;
+
+    /// Shared memory storage layout type for WarpScan
+    typedef typename InternalWarpScan::TempStorage _TempStorage;
+
+
+    /******************************************************************************
+     * Thread fields
+     ******************************************************************************/
+
+    /// Shared storage reference
+    _TempStorage &temp_storage;
+
+    /// Warp ID
+    int warp_id;
+
+    /// Lane ID
+    int lane_id;
+
+
+    /******************************************************************************
+     * Utility methods
+     ******************************************************************************/
+
+    /// Internal storage allocator
+    __device__ __forceinline__ _TempStorage& PrivateStorage()
+    {
+        __shared__ TempStorage private_storage;
+        return private_storage;
+    }
+
+
+public:
+
+    /// \smemstorage{WarpScan}
+    struct TempStorage : Uninitialized<_TempStorage> {};
+
+
+    /******************************************************************//**
+     * \name Collective constructors
+     *********************************************************************/
+    //@{
+
+    /**
+     * \brief Collective constructor for 1D thread blocks using a private static allocation of shared memory as temporary storage.  Logical warp and lane identifiers are constructed from <tt>threadIdx.x</tt>.
+     */
+    __device__ __forceinline__ WarpScan()
+    :
+        temp_storage(PrivateStorage()),
+        warp_id((LOGICAL_WARPS == 1) ?
+            0 :
+            threadIdx.x / LOGICAL_WARP_THREADS),
+        lane_id(((LOGICAL_WARPS == 1) || (LOGICAL_WARP_THREADS == PtxArchProps::WARP_THREADS)) ?
+            LaneId() :
+            threadIdx.x % LOGICAL_WARP_THREADS)
+    {}
+
+
+    /**
+     * \brief Collective constructor for 1D thread blocks using the specified memory allocation as temporary storage.  Logical warp and lane identifiers are constructed from <tt>threadIdx.x</tt>.
+     */
+    __device__ __forceinline__ WarpScan(
+        TempStorage &temp_storage)             ///< [in] Reference to memory allocation having layout type TempStorage
+    :
+        temp_storage(temp_storage.Alias()),
+        warp_id((LOGICAL_WARPS == 1) ?
+            0 :
+            threadIdx.x / LOGICAL_WARP_THREADS),
+        lane_id(((LOGICAL_WARPS == 1) || (LOGICAL_WARP_THREADS == PtxArchProps::WARP_THREADS)) ?
+            LaneId() :
+            threadIdx.x % LOGICAL_WARP_THREADS)
+    {}
+
+
+    /**
+     * \brief Collective constructor using a private static allocation of shared memory as temporary storage.  Threads are identified using the given warp and lane identifiers.
+     */
+    __device__ __forceinline__ WarpScan(
+        int warp_id,                           ///< [in] A suitable warp membership identifier
+        int lane_id)                           ///< [in] A lane identifier within the warp
+    :
+        temp_storage(PrivateStorage()),
+        warp_id(warp_id),
+        lane_id(lane_id)
+    {}
+
+
+    /**
+     * \brief Collective constructor using the specified memory allocation as temporary storage.  Threads are identified using the given warp and lane identifiers.
+     */
+    __device__ __forceinline__ WarpScan(
+        TempStorage &temp_storage,             ///< [in] Reference to memory allocation having layout type TempStorage
+        int warp_id,                           ///< [in] A suitable warp membership identifier
+        int lane_id)                           ///< [in] A lane identifier within the warp
+    :
+        temp_storage(temp_storage.Alias()),
+        warp_id(warp_id),
+        lane_id(lane_id)
+    {}
+
+
+    //@}  end member group
+    /******************************************************************//**
+     * \name Inclusive prefix sums
+     *********************************************************************/
+    //@{
+
+
+    /**
+     * \brief Computes an inclusive prefix sum in each logical warp.
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates four concurrent warp-wide inclusive prefix sums within a block of
+     * 128 threads (one per each of the 32-thread warps).
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize WarpScan for 4 warps on type int
+     *     typedef cub::WarpScan<int, 4> WarpScan;
+     *
+     *     // Allocate shared memory for WarpScan
+     *     __shared__ typename WarpScan::TempStorage temp_storage;
+     *
+     *     // Obtain one input item per thread
+     *     int thread_data = ...
+     *
+     *     // Compute inclusive warp-wide prefix sums
+     *     WarpScan(temp_storage).InclusiveSum(thread_data, thread_data);
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_data across the block of threads is <tt>1, 1, 1, 1, ...</tt>.
+     * The corresponding output \p thread_data in each of the four warps of threads will be
+     * <tt>1, 2, 3, ..., 32</tt>.
+     */
+    __device__ __forceinline__ void InclusiveSum(
+        T               input,              ///< [in] Calling thread's input item.
+        T               &output)            ///< [out] Calling thread's output item.  May be aliased with \p input.
+    {
+        InternalWarpScan(temp_storage, warp_id, lane_id).InclusiveSum(input, output);
+    }
+
+
+    /**
+     * \brief Computes an inclusive prefix sum in each logical warp.  Also provides every thread with the warp-wide \p warp_aggregate of all inputs.
+     *
+     * The \p warp_aggregate is undefined in threads other than <em>warp-lane</em><sub>0</sub>.
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates four concurrent warp-wide inclusive prefix sums within a block of
+     * 128 threads (one per each of the 32-thread warps).
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize WarpScan for 4 warps on type int
+     *     typedef cub::WarpScan<int, 4> WarpScan;
+     *
+     *     // Allocate shared memory for WarpScan
+     *     __shared__ typename WarpScan::TempStorage temp_storage;
+     *
+     *     // Obtain one input item per thread
+     *     int thread_data = ...
+     *
+     *     // Compute inclusive warp-wide prefix sums
+     *     int warp_aggregate;
+     *     WarpScan(temp_storage).InclusiveSum(thread_data, thread_data, warp_aggregate);
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_data across the block of threads is <tt>1, 1, 1, 1, ...</tt>.
+     * The corresponding output \p thread_data in each of the four warps of threads will be
+     * <tt>1, 2, 3, ..., 32</tt>.  Furthermore, \p warp_aggregate for all threads in all warps will be \p 32.
+     */
+    __device__ __forceinline__ void InclusiveSum(
+        T               input,              ///< [in] Calling thread's input item.
+        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
+        T               &warp_aggregate)    ///< [out] Warp-wide aggregate reduction of input items.
+    {
+        InternalWarpScan(temp_storage, warp_id, lane_id).InclusiveSum(input, output, warp_aggregate);
+    }
+
+
+    /**
+     * \brief Computes an inclusive prefix sum in each logical warp.  Instead of using 0 as the warp-wide prefix, the call-back functor \p warp_prefix_op is invoked to provide the "seed" value that logically prefixes the warp's scan inputs.  Also provides every thread with the warp-wide \p warp_aggregate of all inputs.
+     *
+     * The \p warp_aggregate is undefined in threads other than <em>warp-lane</em><sub>0</sub>.
+     *
+     * The \p warp_prefix_op functor must implement a member function <tt>T operator()(T warp_aggregate)</tt>.
+     * The functor's input parameter \p warp_aggregate is the same value also returned by the scan operation.
+     * The functor will be invoked by the entire warp of threads, however only the return value from
+     * <em>lane</em><sub>0</sub> is applied as the threadblock-wide prefix.  Can be stateful.
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates a single thread block of 32 threads (one warp) that progressively
+     * computes an inclusive prefix sum over multiple "tiles" of input using a
+     * prefix functor to maintain a running total between block-wide scans.  Each tile consists
+     * of 32 integer items that are partitioned across the warp.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * // A stateful callback functor that maintains a running prefix to be applied
+     * // during consecutive scan operations.
+     * struct WarpPrefixOp
+     * {
+     *     // Running prefix
+     *     int running_total;
+     *
+     *     // Constructor
+     *     __device__ WarpPrefixOp(int running_total) : running_total(running_total) {}
+     *
+     *     // Callback operator to be entered by the entire warp. Lane-0 is responsible
+     *     // for returning a value for seeding the warp-wide scan.
+     *     __device__ int operator()(int warp_aggregate)
+     *     {
+     *         int old_prefix = running_total;
+     *         running_total += warp_aggregate;
+     *         return old_prefix;
+     *     }
+     * };
+     *
+     * __global__ void ExampleKernel(int *d_data, int num_items, ...)
+     * {
+     *     // Specialize WarpScan for one warp
+     *     typedef cub::WarpScan<int, 1> WarpScan;
+     *
+     *     // Allocate shared memory for WarpScan
+     *     __shared__ typename WarpScan::TempStorage temp_storage;
+     *
+     *     // Initialize running total
+     *     WarpPrefixOp prefix_op(0);
+     *
+     *     // Have the warp iterate over segments of items
+     *     for (int block_offset = 0; block_offset < num_items; block_offset += 32)
+     *     {
+     *         // Load a segment of consecutive items
+     *         int thread_data = d_data[block_offset];
+     *
+     *         // Collectively compute the warp-wide inclusive prefix sum
+     *         int warp_aggregate;
+     *         WarpScan(temp_storage).InclusiveSum(
+     *             thread_data, thread_data, warp_aggregate, prefix_op);
+     *
+     *         // Store scanned items to output segment
+     *         d_data[block_offset] = thread_data;
+     *     }
+     * \endcode
+     * \par
+     * Suppose the input \p d_data is <tt>1, 1, 1, 1, 1, 1, 1, 1, ...</tt>.
+     * The corresponding output for the first segment will be <tt>1, 2, 3, ..., 32</tt>.
+     * The output for the second segment will be <tt>33, 34, 35, ..., 64</tt>.  Furthermore,
+     * the value \p 32 will be stored in \p warp_aggregate for all threads after each scan.
+     *
+     * \tparam WarpPrefixOp                 <b>[inferred]</b> Call-back functor type having member <tt>T operator()(T warp_aggregate)</tt>
+     */
+    template <typename WarpPrefixOp>
+    __device__ __forceinline__ void InclusiveSum(
+        T               input,              ///< [in] Calling thread's input item.
+        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
+        T               &warp_aggregate,    ///< [out] <b>[<em>warp-lane</em><sub>0</sub> only]</b> Warp-wide aggregate reduction of input items, exclusive of the \p warp_prefix_op value
+        WarpPrefixOp    &warp_prefix_op)    ///< [in-out] <b>[<em>warp-lane</em><sub>0</sub> only]</b> Call-back functor for specifying a warp-wide prefix to be applied to all inputs.
+    {
+        // Compute inclusive warp scan
+        InclusiveSum(input, output, warp_aggregate);
+
+        // Compute warp-wide prefix from aggregate, then broadcast to other lanes
+        T prefix;
+        prefix = warp_prefix_op(warp_aggregate);
+        prefix = InternalWarpScan(temp_storage, warp_id, lane_id).Broadcast(prefix, 0);
+
+        // Update output
+        output = prefix + output;
+    }
+
+    //@}  end member group
+
+private:
+
+    /// Computes an exclusive prefix sum in each logical warp.
+    __device__ __forceinline__ void ExclusiveSum(T input, T &output, Int2Type<true> is_primitive)
+    {
+        // Compute exclusive warp scan from inclusive warp scan
+        T inclusive;
+        InclusiveSum(input, inclusive);
+        output = inclusive - input;
+    }
+
+    /// Computes an exclusive prefix sum in each logical warp.  Specialized for non-primitive types.
+    __device__ __forceinline__ void ExclusiveSum(T input, T &output, Int2Type<false> is_primitive)
+    {
+        // Delegate to regular scan for non-primitive types (because we won't be able to use subtraction)
+        T identity = T();
+        ExclusiveScan(input, output, identity, Sum());
+    }
+
+    /// Computes an exclusive prefix sum in each logical warp.  Also provides every thread with the warp-wide \p warp_aggregate of all inputs.
+    __device__ __forceinline__ void ExclusiveSum(T input, T &output, T &warp_aggregate, Int2Type<true> is_primitive)
+    {
+        // Compute exclusive warp scan from inclusive warp scan
+        T inclusive;
+        InclusiveSum(input, inclusive, warp_aggregate);
+        output = inclusive - input;
+    }
+
+    /// Computes an exclusive prefix sum in each logical warp.  Also provides every thread with the warp-wide \p warp_aggregate of all inputs.  Specialized for non-primitive types.
+    __device__ __forceinline__ void ExclusiveSum(T input, T &output, T &warp_aggregate, Int2Type<false> is_primitive)
+    {
+        // Delegate to regular scan for non-primitive types (because we won't be able to use subtraction)
+        T identity = T();
+        ExclusiveScan(input, output, identity, Sum(), warp_aggregate);
+    }
+
+    /// Computes an exclusive prefix sum in each logical warp.  Instead of using 0 as the warp-wide prefix, the call-back functor \p warp_prefix_op is invoked to provide the "seed" value that logically prefixes the warp's scan inputs.  Also provides every thread with the warp-wide \p warp_aggregate of all inputs.
+    template <typename WarpPrefixOp>
+    __device__ __forceinline__ void ExclusiveSum(T input, T &output, T &warp_aggregate, WarpPrefixOp &warp_prefix_op, Int2Type<true> is_primitive)
+    {
+        // Compute exclusive warp scan from inclusive warp scan
+        T inclusive;
+        InclusiveSum(input, inclusive, warp_aggregate, warp_prefix_op);
+        output = inclusive - input;
+    }
+
+    /// Computes an exclusive prefix sum in each logical warp.  Instead of using 0 as the warp-wide prefix, the call-back functor \p warp_prefix_op is invoked to provide the "seed" value that logically prefixes the warp's scan inputs.  Also provides every thread with the warp-wide \p warp_aggregate of all inputs.  Specialized for non-primitive types.
+    template <typename WarpPrefixOp>
+    __device__ __forceinline__ void ExclusiveSum(T input, T &output, T &warp_aggregate, WarpPrefixOp &warp_prefix_op, Int2Type<false> is_primitive)
+    {
+        // Delegate to regular scan for non-primitive types (because we won't be able to use subtraction)
+        T identity = T();
+        ExclusiveScan(input, output, identity, Sum(), warp_aggregate, warp_prefix_op);
+    }
+
+public:
+
+
+    /******************************************************************//**
+     * \name Exclusive prefix sums
+     *********************************************************************/
+    //@{
+
+
+    /**
+     * \brief Computes an exclusive prefix sum in each logical warp.
+     *
+     * This operation assumes the value of obtained by the <tt>T</tt>'s default
+     * constructor (or by zero-initialization if no user-defined default
+     * constructor exists) is suitable as the identity value "zero" for
+     * addition.
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates four concurrent warp-wide exclusive prefix sums within a block of
+     * 128 threads (one per each of the 32-thread warps).
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize WarpScan for 4 warps on type int
+     *     typedef cub::WarpScan<int, 4> WarpScan;
+     *
+     *     // Allocate shared memory for WarpScan
+     *     __shared__ typename WarpScan::TempStorage temp_storage;
+     *
+     *     // Obtain one input item per thread
+     *     int thread_data = ...
+     *
+     *     // Compute exclusive warp-wide prefix sums
+     *     WarpScan(temp_storage).ExclusiveSum(thread_data, thread_data);
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_data across the block of threads is <tt>1, 1, 1, 1, ...</tt>.
+     * The corresponding output \p thread_data in each of the four warps of threads will be
+     * <tt>0, 1, 2, ..., 31</tt>.
+     *
+     */
+    __device__ __forceinline__ void ExclusiveSum(
+        T               input,              ///< [in] Calling thread's input item.
+        T               &output)            ///< [out] Calling thread's output item.  May be aliased with \p input.
+    {
+        ExclusiveSum(input, output, Int2Type<Traits<T>::PRIMITIVE>());
+    }
+
+
+    /**
+     * \brief Computes an exclusive prefix sum in each logical warp.  Also provides every thread with the warp-wide \p warp_aggregate of all inputs.
+     *
+     * This operation assumes the value of obtained by the <tt>T</tt>'s default
+     * constructor (or by zero-initialization if no user-defined default
+     * constructor exists) is suitable as the identity value "zero" for
+     * addition.
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates four concurrent warp-wide exclusive prefix sums within a block of
+     * 128 threads (one per each of the 32-thread warps).
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize WarpScan for 4 warps on type int
+     *     typedef cub::WarpScan<int, 4> WarpScan;
+     *
+     *     // Allocate shared memory for WarpScan
+     *     __shared__ typename WarpScan::TempStorage temp_storage;
+     *
+     *     // Obtain one input item per thread
+     *     int thread_data = ...
+     *
+     *     // Compute exclusive warp-wide prefix sums
+     *     int warp_aggregate;
+     *     WarpScan(temp_storage).ExclusiveSum(thread_data, thread_data, warp_aggregate);
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_data across the block of threads is <tt>1, 1, 1, 1, ...</tt>.
+     * The corresponding output \p thread_data in each of the four warps of threads will be
+     * <tt>0, 1, 2, ..., 31</tt>.  Furthermore, \p warp_aggregate for all threads in all warps will be \p 32.
+     */
+    __device__ __forceinline__ void ExclusiveSum(
+        T               input,              ///< [in] Calling thread's input item.
+        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
+        T               &warp_aggregate)    ///< [out] Warp-wide aggregate reduction of input items.
+    {
+        ExclusiveSum(input, output, warp_aggregate, Int2Type<Traits<T>::PRIMITIVE>());
+    }
+
+
+    /**
+     * \brief Computes an exclusive prefix sum in each logical warp.  Instead of using 0 as the warp-wide prefix, the call-back functor \p warp_prefix_op is invoked to provide the "seed" value that logically prefixes the warp's scan inputs.  Also provides every thread with the warp-wide \p warp_aggregate of all inputs.
+     *
+     * This operation assumes the value of obtained by the <tt>T</tt>'s default
+     * constructor (or by zero-initialization if no user-defined default
+     * constructor exists) is suitable as the identity value "zero" for
+     * addition.
+     *
+     * The \p warp_prefix_op functor must implement a member function <tt>T operator()(T warp_aggregate)</tt>.
+     * The functor's input parameter \p warp_aggregate is the same value also returned by the scan operation.
+     * The functor will be invoked by the entire warp of threads, however only the return value from
+     * <em>lane</em><sub>0</sub> is applied as the threadblock-wide prefix.  Can be stateful.
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates a single thread block of 32 threads (one warp) that progressively
+     * computes an exclusive prefix sum over multiple "tiles" of input using a
+     * prefix functor to maintain a running total between block-wide scans.  Each tile consists
+     * of 32 integer items that are partitioned across the warp.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * // A stateful callback functor that maintains a running prefix to be applied
+     * // during consecutive scan operations.
+     * struct WarpPrefixOp
+     * {
+     *     // Running prefix
+     *     int running_total;
+     *
+     *     // Constructor
+     *     __device__ WarpPrefixOp(int running_total) : running_total(running_total) {}
+     *
+     *     // Callback operator to be entered by the entire warp. Lane-0 is responsible
+     *     // for returning a value for seeding the warp-wide scan.
+     *     __device__ int operator()(int warp_aggregate)
+     *     {
+     *         int old_prefix = running_total;
+     *         running_total += warp_aggregate;
+     *         return old_prefix;
+     *     }
+     * };
+     *
+     * __global__ void ExampleKernel(int *d_data, int num_items, ...)
+     * {
+     *     // Specialize WarpScan for one warp
+     *     typedef cub::WarpScan<int, 1> WarpScan;
+     *
+     *     // Allocate shared memory for WarpScan
+     *     __shared__ typename WarpScan::TempStorage temp_storage;
+     *
+     *     // Initialize running total
+     *     WarpPrefixOp prefix_op(0);
+     *
+     *     // Have the warp iterate over segments of items
+     *     for (int block_offset = 0; block_offset < num_items; block_offset += 32)
+     *     {
+     *         // Load a segment of consecutive items
+     *         int thread_data = d_data[block_offset];
+     *
+     *         // Collectively compute the warp-wide exclusive prefix sum
+     *         int warp_aggregate;
+     *         WarpScan(temp_storage).ExclusiveSum(
+     *             thread_data, thread_data, warp_aggregate, prefix_op);
+     *
+     *         // Store scanned items to output segment
+     *         d_data[block_offset] = thread_data;
+     *     }
+     * \endcode
+     * \par
+     * Suppose the input \p d_data is <tt>1, 1, 1, 1, 1, 1, 1, 1, ...</tt>.
+     * The corresponding output for the first segment will be <tt>0, 1, 2, ..., 31</tt>.
+     * The output for the second segment will be <tt>32, 33, 34, ..., 63</tt>.  Furthermore,
+     * the value \p 32 will be stored in \p warp_aggregate for all threads after each scan.
+     *
+     * \tparam WarpPrefixOp                 <b>[inferred]</b> Call-back functor type having member <tt>T operator()(T warp_aggregate)</tt>
+     */
+    template <typename WarpPrefixOp>
+    __device__ __forceinline__ void ExclusiveSum(
+        T               input,              ///< [in] Calling thread's input item.
+        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
+        T               &warp_aggregate,    ///< [out] <b>[<em>warp-lane</em><sub>0</sub> only]</b> Warp-wide aggregate reduction of input items (exclusive of the \p warp_prefix_op value).
+        WarpPrefixOp    &warp_prefix_op)    ///< [in-out] <b>[<em>warp-lane</em><sub>0</sub> only]</b> Call-back functor for specifying a warp-wide prefix to be applied to all inputs.
+    {
+        ExclusiveSum(input, output, warp_aggregate, warp_prefix_op, Int2Type<Traits<T>::PRIMITIVE>());
+    }
+
+
+    //@}  end member group
+    /******************************************************************//**
+     * \name Inclusive prefix scans
+     *********************************************************************/
+    //@{
+
+    /**
+     * \brief Computes an inclusive prefix sum using the specified binary scan functor in each logical warp.
+     *
+     * Supports non-commutative scan operators.
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates four concurrent warp-wide inclusive prefix max scans within a block of
+     * 128 threads (one per each of the 32-thread warps).
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize WarpScan for 4 warps on type int
+     *     typedef cub::WarpScan<int, 4> WarpScan;
+     *
+     *     // Allocate shared memory for WarpScan
+     *     __shared__ typename WarpScan::TempStorage temp_storage;
+     *
+     *     // Obtain one input item per thread
+     *     int thread_data = ...
+     *
+     *     // Compute inclusive warp-wide prefix max scans
+     *     WarpScan(temp_storage).InclusiveScan(thread_data, thread_data, cub::Max());
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_data across the block of threads is <tt>0, -1, 2, -3, ..., 126, -127</tt>.
+     * The corresponding output \p thread_data in the first warp would be
+     * <tt>0, 0, 2, 2, ..., 30, 30</tt>, the output for the second warp would be <tt>32, 32, 34, 34, ..., 62, 62</tt>, etc.
+     *
+     * \tparam ScanOp     <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     */
+    template <typename ScanOp>
+    __device__ __forceinline__ void InclusiveScan(
+        T               input,              ///< [in] Calling thread's input item.
+        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
+        ScanOp          scan_op)            ///< [in] Binary scan operator
+    {
+        InternalWarpScan(temp_storage, warp_id, lane_id).InclusiveScan(input, output, scan_op);
+    }
+
+
+    /**
+     * \brief Computes an inclusive prefix sum using the specified binary scan functor in each logical warp.  Also provides every thread with the warp-wide \p warp_aggregate of all inputs.
+     *
+     * Supports non-commutative scan operators.
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates four concurrent warp-wide inclusive prefix max scans within a block of
+     * 128 threads (one per each of the 32-thread warps).
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize WarpScan for 4 warps on type int
+     *     typedef cub::WarpScan<int, 4> WarpScan;
+     *
+     *     // Allocate shared memory for WarpScan
+     *     __shared__ typename WarpScan::TempStorage temp_storage;
+     *
+     *     // Obtain one input item per thread
+     *     int thread_data = ...
+     *
+     *     // Compute inclusive warp-wide prefix max scans
+     *     int warp_aggregate;
+     *     WarpScan(temp_storage).InclusiveScan(
+     *         thread_data, thread_data, cub::Max(), warp_aggregate);
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_data across the block of threads is <tt>0, -1, 2, -3, ..., 126, -127</tt>.
+     * The corresponding output \p thread_data in the first warp would be
+     * <tt>0, 0, 2, 2, ..., 30, 30</tt>, the output for the second warp would be <tt>32, 32, 34, 34, ..., 62, 62</tt>, etc.
+     * Furthermore, \p warp_aggregate would be assigned \p 30 for threads in the first warp, \p 62 for threads
+     * in the second warp, etc.
+     *
+     * \tparam ScanOp     <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     */
+    template <typename ScanOp>
+    __device__ __forceinline__ void InclusiveScan(
+        T               input,              ///< [in] Calling thread's input item.
+        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
+        ScanOp          scan_op,            ///< [in] Binary scan operator
+        T               &warp_aggregate)    ///< [out] Warp-wide aggregate reduction of input items.
+    {
+        InternalWarpScan(temp_storage, warp_id, lane_id).InclusiveScan(input, output, scan_op, warp_aggregate);
+    }
+
+
+    /**
+     * \brief Computes an inclusive prefix sum using the specified binary scan functor in each logical warp.  The call-back functor \p warp_prefix_op is invoked to provide the "seed" value that logically prefixes the warp's scan inputs.  Also provides every thread with the warp-wide \p warp_aggregate of all inputs.
+     *
+     * The \p warp_prefix_op functor must implement a member function <tt>T operator()(T warp_aggregate)</tt>.
+     * The functor's input parameter \p warp_aggregate is the same value also returned by the scan operation.
+     * The functor will be invoked by the entire warp of threads, however only the return value from
+     * <em>lane</em><sub>0</sub> is applied as the threadblock-wide prefix.  Can be stateful.
+     *
+     * Supports non-commutative scan operators.
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates a single thread block of 32 threads (one warp) that progressively
+     * computes an inclusive prefix max scan over multiple "tiles" of input using a
+     * prefix functor to maintain a running total between block-wide scans.  Each tile consists
+     * of 32 integer items that are partitioned across the warp.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * // A stateful callback functor that maintains a running prefix to be applied
+     * // during consecutive scan operations.
+     * struct WarpPrefixOp
+     * {
+     *     // Running prefix
+     *     int running_total;
+     *
+     *     // Constructor
+     *     __device__ WarpPrefixOp(int running_total) : running_total(running_total) {}
+     *
+     *     // Callback operator to be entered by the entire warp. Lane-0 is responsible
+     *     // for returning a value for seeding the warp-wide scan.
+     *     __device__ int operator()(int warp_aggregate)
+     *     {
+     *         int old_prefix = running_total;
+     *         running_total = (warp_aggregate > old_prefix) ? warp_aggregate : old_prefix;
+     *         return old_prefix;
+     *     }
+     * };
+     *
+     * __global__ void ExampleKernel(int *d_data, int num_items, ...)
+     * {
+     *     // Specialize WarpScan for one warp
+     *     typedef cub::WarpScan<int, 1> WarpScan;
+     *
+     *     // Allocate shared memory for WarpScan
+     *     __shared__ typename WarpScan::TempStorage temp_storage;
+     *
+     *     // Initialize running total
+     *     WarpPrefixOp prefix_op(0);
+     *
+     *     // Have the warp iterate over segments of items
+     *     for (int block_offset = 0; block_offset < num_items; block_offset += 32)
+     *     {
+     *         // Load a segment of consecutive items
+     *         int thread_data = d_data[block_offset];
+     *
+     *         // Collectively compute the warp-wide inclusive prefix max scan
+     *         int warp_aggregate;
+     *         WarpScan(temp_storage).InclusiveScan(
+     *             thread_data, thread_data, cub::Max(), warp_aggregate, prefix_op);
+     *
+     *         // Store scanned items to output segment
+     *         d_data[block_offset] = thread_data;
+     *     }
+     * \endcode
+     * \par
+     * Suppose the input \p d_data is <tt>0, -1, 2, -3, 4, -5, ...</tt>.
+     * The corresponding output for the first segment will be <tt>0, 0, 2, 2, ..., 30, 30</tt>.
+     * The output for the second segment will be <tt>32, 32, 34, 34, ..., 62, 62</tt>.  Furthermore,
+     * \p block_aggregate will be assigned \p 30 in all threads after the first scan, assigned \p 62 after the second
+     * scan, etc.
+     *
+     * \tparam ScanOp                       <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     * \tparam WarpPrefixOp                 <b>[inferred]</b> Call-back functor type having member <tt>T operator()(T warp_aggregate)</tt>
+     */
+    template <
+        typename ScanOp,
+        typename WarpPrefixOp>
+    __device__ __forceinline__ void InclusiveScan(
+        T               input,              ///< [in] Calling thread's input item.
+        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
+        ScanOp          scan_op,            ///< [in] Binary scan operator
+        T               &warp_aggregate,    ///< [out] <b>[<em>warp-lane</em><sub>0</sub> only]</b> Warp-wide aggregate reduction of input items (exclusive of the \p warp_prefix_op value).
+        WarpPrefixOp    &warp_prefix_op)    ///< [in-out] <b>[<em>warp-lane</em><sub>0</sub> only]</b> Call-back functor for specifying a warp-wide prefix to be applied to all inputs.
+    {
+        // Compute inclusive warp scan
+        InclusiveScan(input, output, scan_op, warp_aggregate);
+
+        // Compute warp-wide prefix from aggregate, then broadcast to other lanes
+        T prefix;
+        prefix = warp_prefix_op(warp_aggregate);
+        prefix = InternalWarpScan(temp_storage, warp_id, lane_id).Broadcast(prefix, 0);
+
+        // Update output
+        output = scan_op(prefix, output);
+    }
+
+
+    //@}  end member group
+    /******************************************************************//**
+     * \name Exclusive prefix scans
+     *********************************************************************/
+    //@{
+
+    /**
+     * \brief Computes an exclusive prefix scan using the specified binary scan functor in each logical warp.
+     *
+     * Supports non-commutative scan operators.
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates four concurrent warp-wide exclusive prefix max scans within a block of
+     * 128 threads (one per each of the 32-thread warps).
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize WarpScan for 4 warps on type int
+     *     typedef cub::WarpScan<int, 4> WarpScan;
+     *
+     *     // Allocate shared memory for WarpScan
+     *     __shared__ typename WarpScan::TempStorage temp_storage;
+     *
+     *     // Obtain one input item per thread
+     *     int thread_data = ...
+     *
+     *     // Compute exclusive warp-wide prefix max scans
+     *     WarpScan(temp_storage).ExclusiveScan(thread_data, thread_data, INT_MIN, cub::Max());
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_data across the block of threads is <tt>0, -1, 2, -3, ..., 126, -127</tt>.
+     * The corresponding output \p thread_data in the first warp would be
+     * <tt>INT_MIN, 0, 0, 2, ..., 28, 30</tt>, the output for the second warp would be <tt>30, 32, 32, 34, ..., 60, 62</tt>, etc.
+     *
+     * \tparam ScanOp     <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     */
+    template <typename ScanOp>
+    __device__ __forceinline__ void ExclusiveScan(
+        T               input,              ///< [in] Calling thread's input item.
+        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
+        T               identity,           ///< [in] Identity value
+        ScanOp          scan_op)            ///< [in] Binary scan operator
+    {
+        InternalWarpScan(temp_storage, warp_id, lane_id).ExclusiveScan(input, output, identity, scan_op);
+    }
+
+
+    /**
+     * \brief Computes an exclusive prefix scan using the specified binary scan functor in each logical warp.  Also provides every thread with the warp-wide \p warp_aggregate of all inputs.
+     *
+     * Supports non-commutative scan operators.
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates four concurrent warp-wide exclusive prefix max scans within a block of
+     * 128 threads (one per each of the 32-thread warps).
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize WarpScan for 4 warps on type int
+     *     typedef cub::WarpScan<int, 4> WarpScan;
+     *
+     *     // Allocate shared memory for WarpScan
+     *     __shared__ typename WarpScan::TempStorage temp_storage;
+     *
+     *     // Obtain one input item per thread
+     *     int thread_data = ...
+     *
+     *     // Compute exclusive warp-wide prefix max scans
+     *     WarpScan(temp_storage).ExclusiveScan(thread_data, thread_data, INT_MIN, cub::Max());
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_data across the block of threads is <tt>0, -1, 2, -3, ..., 126, -127</tt>.
+     * The corresponding output \p thread_data in the first warp would be
+     * <tt>INT_MIN, 0, 0, 2, ..., 28, 30</tt>, the output for the second warp would be <tt>30, 32, 32, 34, ..., 60, 62</tt>, etc.
+     * Furthermore, \p warp_aggregate would be assigned \p 30 for threads in the first warp, \p 62 for threads
+     * in the second warp, etc.
+     *
+     * \tparam ScanOp     <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     */
+    template <typename ScanOp>
+    __device__ __forceinline__ void ExclusiveScan(
+        T               input,              ///< [in] Calling thread's input item.
+        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
+        T               identity,           ///< [in] Identity value
+        ScanOp          scan_op,            ///< [in] Binary scan operator
+        T               &warp_aggregate)    ///< [out] Warp-wide aggregate reduction of input items.
+    {
+        InternalWarpScan(temp_storage, warp_id, lane_id).ExclusiveScan(input, output, identity, scan_op, warp_aggregate);
+    }
+
+
+    /**
+     * \brief Computes an exclusive prefix scan using the specified binary scan functor in each logical warp.  The call-back functor \p warp_prefix_op is invoked to provide the "seed" value that logically prefixes the warp's scan inputs.  Also provides every thread with the warp-wide \p warp_aggregate of all inputs.
+     *
+     * The \p warp_prefix_op functor must implement a member function <tt>T operator()(T warp_aggregate)</tt>.
+     * The functor's input parameter \p warp_aggregate is the same value also returned by the scan operation.
+     * The functor will be invoked by the entire warp of threads, however only the return value from
+     * <em>lane</em><sub>0</sub> is applied as the threadblock-wide prefix.  Can be stateful.
+     *
+     * Supports non-commutative scan operators.
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates a single thread block of 32 threads (one warp) that progressively
+     * computes an exclusive prefix max scan over multiple "tiles" of input using a
+     * prefix functor to maintain a running total between block-wide scans.  Each tile consists
+     * of 32 integer items that are partitioned across the warp.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * // A stateful callback functor that maintains a running prefix to be applied
+     * // during consecutive scan operations.
+     * struct WarpPrefixOp
+     * {
+     *     // Running prefix
+     *     int running_total;
+     *
+     *     // Constructor
+     *     __device__ WarpPrefixOp(int running_total) : running_total(running_total) {}
+     *
+     *     // Callback operator to be entered by the entire warp. Lane-0 is responsible
+     *     // for returning a value for seeding the warp-wide scan.
+     *     __device__ int operator()(int warp_aggregate)
+     *     {
+     *         int old_prefix = running_total;
+     *         running_total = (warp_aggregate > old_prefix) ? warp_aggregate : old_prefix;
+     *         return old_prefix;
+     *     }
+     * };
+     *
+     * __global__ void ExampleKernel(int *d_data, int num_items, ...)
+     * {
+     *     // Specialize WarpScan for one warp
+     *     typedef cub::WarpScan<int, 1> WarpScan;
+     *
+     *     // Allocate shared memory for WarpScan
+     *     __shared__ typename WarpScan::TempStorage temp_storage;
+     *
+     *     // Initialize running total
+     *     WarpPrefixOp prefix_op(INT_MIN);
+     *
+     *     // Have the warp iterate over segments of items
+     *     for (int block_offset = 0; block_offset < num_items; block_offset += 32)
+     *     {
+     *         // Load a segment of consecutive items
+     *         int thread_data = d_data[block_offset];
+     *
+     *         // Collectively compute the warp-wide exclusive prefix max scan
+     *         int warp_aggregate;
+     *         WarpScan(temp_storage).ExclusiveScan(
+     *             thread_data, thread_data, INT_MIN, cub::Max(), warp_aggregate, prefix_op);
+     *
+     *         // Store scanned items to output segment
+     *         d_data[block_offset] = thread_data;
+     *     }
+     * \endcode
+     * \par
+     * Suppose the input \p d_data is <tt>0, -1, 2, -3, 4, -5, ...</tt>.
+     * The corresponding output for the first segment will be <tt>INT_MIN, 0, 0, 2, ..., 28, 30</tt>.
+     * The output for the second segment will be <tt>30, 32, 32, 34, ..., 60, 62</tt>.  Furthermore,
+     * \p block_aggregate will be assigned \p 30 in all threads after the first scan, assigned \p 62 after the second
+     * scan, etc.
+     *
+     * \tparam ScanOp                       <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     * \tparam WarpPrefixOp                 <b>[inferred]</b> Call-back functor type having member <tt>T operator()(T warp_aggregate)</tt>
+     */
+    template <
+        typename ScanOp,
+        typename WarpPrefixOp>
+    __device__ __forceinline__ void ExclusiveScan(
+        T               input,              ///< [in] Calling thread's input item.
+        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
+        T               identity,           ///< [in] Identity value
+        ScanOp          scan_op,            ///< [in] Binary scan operator
+        T               &warp_aggregate,    ///< [out] <b>[<em>warp-lane</em><sub>0</sub> only]</b> Warp-wide aggregate reduction of input items (exclusive of the \p warp_prefix_op value).
+        WarpPrefixOp    &warp_prefix_op)    ///< [in-out] <b>[<em>warp-lane</em><sub>0</sub> only]</b> Call-back functor for specifying a warp-wide prefix to be applied to all inputs.
+    {
+        // Exclusive warp scan
+        ExclusiveScan(input, output, identity, scan_op, warp_aggregate);
+
+        // Compute warp-wide prefix from aggregate, then broadcast to other lanes
+        T prefix = warp_prefix_op(warp_aggregate);
+        prefix = InternalWarpScan(temp_storage, warp_id, lane_id).Broadcast(prefix, 0);
+
+        // Update output
+        output = (lane_id == 0) ?
+            prefix :
+            scan_op(prefix, output);
+    }
+
+
+    //@}  end member group
+    /******************************************************************//**
+     * \name Identityless exclusive prefix scans
+     *********************************************************************/
+    //@{
+
+
+    /**
+     * \brief Computes an exclusive prefix scan using the specified binary scan functor in each logical warp.  Because no identity value is supplied, the \p output computed for <em>warp-lane</em><sub>0</sub> is undefined.
+     *
+     * Supports non-commutative scan operators.
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates four concurrent warp-wide exclusive prefix max scans within a block of
+     * 128 threads (one per each of the 32-thread warps).
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize WarpScan for 4 warps on type int
+     *     typedef cub::WarpScan<int, 4> WarpScan;
+     *
+     *     // Allocate shared memory for WarpScan
+     *     __shared__ typename WarpScan::TempStorage temp_storage;
+     *
+     *     // Obtain one input item per thread
+     *     int thread_data = ...
+     *
+     *     // Compute exclusive warp-wide prefix max scans
+     *     WarpScan(temp_storage).ExclusiveScan(thread_data, thread_data, cub::Max());
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_data across the block of threads is <tt>0, -1, 2, -3, ..., 126, -127</tt>.
+     * The corresponding output \p thread_data in the first warp would be
+     * <tt>?, 0, 0, 2, ..., 28, 30</tt>, the output for the second warp would be <tt>?, 32, 32, 34, ..., 60, 62</tt>, etc.
+     * (The output \p thread_data in each warp lane0 is undefined.)
+     *
+     * \tparam ScanOp     <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     */
+    template <typename ScanOp>
+    __device__ __forceinline__ void ExclusiveScan(
+        T               input,              ///< [in] Calling thread's input item.
+        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
+        ScanOp          scan_op)            ///< [in] Binary scan operator
+    {
+        InternalWarpScan(temp_storage, warp_id, lane_id).ExclusiveScan(input, output, scan_op);
+    }
+
+
+    /**
+     * \brief Computes an exclusive prefix scan using the specified binary scan functor in each logical warp.  Because no identity value is supplied, the \p output computed for <em>warp-lane</em><sub>0</sub> is undefined.  Also provides every thread with the warp-wide \p warp_aggregate of all inputs.
+     *
+     * Supports non-commutative scan operators.
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates four concurrent warp-wide exclusive prefix max scans within a block of
+     * 128 threads (one per each of the 32-thread warps).
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * __global__ void ExampleKernel(...)
+     * {
+     *     // Specialize WarpScan for 4 warps on type int
+     *     typedef cub::WarpScan<int, 4> WarpScan;
+     *
+     *     // Allocate shared memory for WarpScan
+     *     __shared__ typename WarpScan::TempStorage temp_storage;
+     *
+     *     // Obtain one input item per thread
+     *     int thread_data = ...
+     *
+     *     // Compute exclusive warp-wide prefix max scans
+     *     WarpScan(temp_storage).ExclusiveScan(thread_data, thread_data, cub::Max());
+     *
+     * \endcode
+     * \par
+     * Suppose the set of input \p thread_data across the block of threads is <tt>0, -1, 2, -3, ..., 126, -127</tt>.
+     * The corresponding output \p thread_data in the first warp would be
+     * <tt>?, 0, 0, 2, ..., 28, 30</tt>, the output for the second warp would be <tt>?, 32, 32, 34, ..., 60, 62</tt>, etc.
+     * (The output \p thread_data in each warp lane0 is undefined.)  Furthermore, \p warp_aggregate would be assigned \p 30 for threads in the first warp, \p 62 for threads
+     * in the second warp, etc.
+     *
+     * \tparam ScanOp     <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     */
+    template <typename ScanOp>
+    __device__ __forceinline__ void ExclusiveScan(
+        T               input,              ///< [in] Calling thread's input item.
+        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
+        ScanOp          scan_op,            ///< [in] Binary scan operator
+        T               &warp_aggregate)    ///< [out] Warp-wide aggregate reduction of input items.
+    {
+        InternalWarpScan(temp_storage, warp_id, lane_id).ExclusiveScan(input, output, scan_op, warp_aggregate);
+    }
+
+
+    /**
+     * \brief Computes an exclusive prefix scan using the specified binary scan functor in each logical warp.  The \p warp_prefix_op value from thread-thread-lane<sub>0</sub> is applied to all scan outputs.  Also computes the warp-wide \p warp_aggregate of all inputs for thread-thread-lane<sub>0</sub>.
+     *
+     * The \p warp_prefix_op functor must implement a member function <tt>T operator()(T warp_aggregate)</tt>.
+     * The functor's input parameter \p warp_aggregate is the same value also returned by the scan operation.
+     * The functor will be invoked by the entire warp of threads, however only the return value from
+     * <em>lane</em><sub>0</sub> is applied as the threadblock-wide prefix.  Can be stateful.
+     *
+     * Supports non-commutative scan operators.
+     *
+     * \smemreuse
+     *
+     * The code snippet below illustrates a single thread block of 32 threads (one warp) that progressively
+     * computes an exclusive prefix max scan over multiple "tiles" of input using a
+     * prefix functor to maintain a running total between block-wide scans.  Each tile consists
+     * of 32 integer items that are partitioned across the warp.
+     * \par
+     * \code
+     * #include <cub/cub.cuh>
+     *
+     * // A stateful callback functor that maintains a running prefix to be applied
+     * // during consecutive scan operations.
+     * struct WarpPrefixOp
+     * {
+     *     // Running prefix
+     *     int running_total;
+     *
+     *     // Constructor
+     *     __device__ WarpPrefixOp(int running_total) : running_total(running_total) {}
+     *
+     *     // Callback operator to be entered by the entire warp. Lane-0 is responsible
+     *     // for returning a value for seeding the warp-wide scan.
+     *     __device__ int operator()(int warp_aggregate)
+     *     {
+     *         int old_prefix = running_total;
+     *         running_total = (warp_aggregate > old_prefix) ? warp_aggregate : old_prefix;
+     *         return old_prefix;
+     *     }
+     * };
+     *
+     * __global__ void ExampleKernel(int *d_data, int num_items, ...)
+     * {
+     *     // Specialize WarpScan for one warp
+     *     typedef cub::WarpScan<int, 1> WarpScan;
+     *
+     *     // Allocate shared memory for WarpScan
+     *     __shared__ typename WarpScan::TempStorage temp_storage;
+     *
+     *     // Initialize running total
+     *     WarpPrefixOp prefix_op(INT_MIN);
+     *
+     *     // Have the warp iterate over segments of items
+     *     for (int block_offset = 0; block_offset < num_items; block_offset += 32)
+     *     {
+     *         // Load a segment of consecutive items
+     *         int thread_data = d_data[block_offset];
+     *
+     *         // Collectively compute the warp-wide exclusive prefix max scan
+     *         int warp_aggregate;
+     *         WarpScan(temp_storage).ExclusiveScan(
+     *             thread_data, thread_data, INT_MIN, cub::Max(), warp_aggregate, prefix_op);
+     *
+     *         // Store scanned items to output segment
+     *         d_data[block_offset] = thread_data;
+     *     }
+     * \endcode
+     * \par
+     * Suppose the input \p d_data is <tt>0, -1, 2, -3, 4, -5, ...</tt>.
+     * The corresponding output for the first segment will be <tt>INT_MIN, 0, 0, 2, ..., 28, 30</tt>.
+     * The output for the second segment will be <tt>30, 32, 32, 34, ..., 60, 62</tt>.  Furthermore,
+     * \p block_aggregate will be assigned \p 30 in all threads after the first scan, assigned \p 62 after the second
+     * scan, etc.
+     *
+     * \tparam ScanOp                       <b>[inferred]</b> Binary scan operator type having member <tt>T operator()(const T &a, const T &b)</tt>
+     * \tparam WarpPrefixOp                 <b>[inferred]</b> Call-back functor type having member <tt>T operator()(T warp_aggregate)</tt>
+     */
+    template <
+        typename ScanOp,
+        typename WarpPrefixOp>
+    __device__ __forceinline__ void ExclusiveScan(
+        T               input,              ///< [in] Calling thread's input item.
+        T               &output,            ///< [out] Calling thread's output item.  May be aliased with \p input.
+        ScanOp          scan_op,            ///< [in] Binary scan operator
+        T               &warp_aggregate,    ///< [out] <b>[<em>warp-lane</em><sub>0</sub> only]</b> Warp-wide aggregate reduction of input items (exclusive of the \p warp_prefix_op value).
+        WarpPrefixOp    &warp_prefix_op)    ///< [in-out] <b>[<em>warp-lane</em><sub>0</sub> only]</b> Call-back functor for specifying a warp-wide prefix to be applied to all inputs.
+    {
+        // Exclusive warp scan
+        ExclusiveScan(input, output, scan_op, warp_aggregate);
+
+        // Compute warp-wide prefix from aggregate, then broadcast to other lanes
+        T prefix = warp_prefix_op(warp_aggregate);
+        prefix = InternalWarpScan(temp_storage, warp_id, lane_id).Broadcast(prefix, 0);
+
+        // Update output with prefix
+        output = (lane_id == 0) ?
+            prefix :
+            scan_op(prefix, output);
+    }
+
+    //@}  end member group
+};
+
+/** @} */       // end group WarpModule
+
+}               // CUB namespace
+CUB_NS_POSTFIX  // Optional outer namespace(s)
diff --git a/lib/kokkos/algorithms/src/Kokkos_Random.hpp b/lib/kokkos/algorithms/src/Kokkos_Random.hpp
new file mode 100755
index 0000000000..903bc4eb0e
--- /dev/null
+++ b/lib/kokkos/algorithms/src/Kokkos_Random.hpp
@@ -0,0 +1,1691 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                             Kokkos
+//         Manycore Performance-Portable Multidimensional Arrays
+//
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+
+
+#include <Kokkos_Core.hpp>
+#include <cstdio>
+#include <cstdlib>
+#include <cmath>
+
+#ifndef KOKKOS_RANDOM_HPP
+#define KOKKOS_RANDOM_HPP
+
+// These generators are based on Vigna, Sebastiano (2014). "An experimental exploration of Marsaglia's xorshift generators, scrambled"
+// See: http://arxiv.org/abs/1402.6246
+
+namespace Kokkos {
+
+  /*Template functions to get equidistributed random numbers from a generator for a specific Scalar type
+
+       template<class Generator,Scalar>
+       struct rand{
+
+         //Max value returned by draw(Generator& gen)
+         KOKKOS_INLINE_FUNCTION
+         static Scalar max();
+
+         //Returns a value between zero and max()
+         KOKKOS_INLINE_FUNCTION
+         static Scalar draw(Generator& gen);
+
+         //Returns a value between zero and range()
+         //Note: for floating point values range can be larger than max()
+         KOKKOS_INLINE_FUNCTION
+         static Scalar draw(Generator& gen, const Scalar& range){}
+
+         //Return value between start and end
+         KOKKOS_INLINE_FUNCTION
+         static Scalar draw(Generator& gen, const Scalar& start, const Scalar& end);
+      };
+
+    The Random number generators themselves have two components a state-pool and the actual generator
+    A state-pool manages a number of generators, so that each active thread is able to grep its own.
+    This allows the generation of random numbers which are independent between threads. Note that
+    in contrast to CuRand none of the functions of the pool (or the generator) are collectives,
+    i.e. all functions can be called inside conditionals.
+
+    template<class Device>
+    class Pool {
+     public:
+      //The Kokkos device type
+      typedef Device device_type;
+      //The actual generator type
+      typedef Generator<Device> generator_type;
+
+      //Default constructor: does not initialize a pool
+      Pool();
+
+      //Initializing constructor: calls init(seed,Device_Specific_Number);
+      Pool(unsigned int seed);
+
+      //Intialize Pool with seed as a starting seed with a pool_size of num_states
+      //The Random_XorShift64 generator is used in serial to initialize all states,
+      //thus the intialization process is platform independent and deterministic.
+      void init(unsigned int seed, int num_states);
+
+      //Get a generator. This will lock one of the states, guaranteeing that each thread
+      //will have its private generator. Note: on Cuda getting a state involves atomics,
+      //and is thus not deterministic!
+      generator_type get_state();
+
+      //Give a state back to the pool. This unlocks the state, and writes the modified
+      //state of the generator back to the pool.
+      void free_state(generator_type gen);
+
+    }
+
+    template<class Device>
+    class Generator {
+     public:
+     //The Kokkos device type
+    typedef DeviceType device_type;
+
+    //Max return values of respective [X]rand[S]() functions
+    enum {MAX_URAND = 0xffffffffU};
+    enum {MAX_URAND64 = 0xffffffffffffffffULL-1};
+    enum {MAX_RAND = static_cast<int>(0xffffffffU/2)};
+    enum {MAX_RAND64 = static_cast<int64_t>(0xffffffffffffffffULL/2-1)};
+
+
+    //Init with a state and the idx with respect to pool. Note: in serial the
+    //Generator can be used by just giving it the necessary state arguments
+    KOKKOS_INLINE_FUNCTION
+    Generator (STATE_ARGUMENTS, int state_idx = 0);
+
+    //Draw a equidistributed uint32_t in the range (0,MAX_URAND]
+    KOKKOS_INLINE_FUNCTION
+    uint32_t urand();
+
+    //Draw a equidistributed uint64_t in the range (0,MAX_URAND64]
+    KOKKOS_INLINE_FUNCTION
+    uint64_t urand64();
+
+    //Draw a equidistributed uint32_t in the range (0,range]
+    KOKKOS_INLINE_FUNCTION
+    uint32_t urand(const uint32_t& range);
+
+    //Draw a equidistributed uint32_t in the range (start,end]
+    KOKKOS_INLINE_FUNCTION
+    uint32_t urand(const uint32_t& start, const uint32_t& end );
+
+    //Draw a equidistributed uint64_t in the range (0,range]
+    KOKKOS_INLINE_FUNCTION
+    uint64_t urand64(const uint64_t& range);
+
+    //Draw a equidistributed uint64_t in the range (start,end]
+    KOKKOS_INLINE_FUNCTION
+    uint64_t urand64(const uint64_t& start, const uint64_t& end );
+
+    //Draw a equidistributed int in the range (0,MAX_RAND]
+    KOKKOS_INLINE_FUNCTION
+    int rand();
+
+    //Draw a equidistributed int in the range (0,range]
+    KOKKOS_INLINE_FUNCTION
+    int rand(const int& range);
+
+    //Draw a equidistributed int in the range (start,end]
+    KOKKOS_INLINE_FUNCTION
+    int rand(const int& start, const int& end );
+
+    //Draw a equidistributed int64_t in the range (0,MAX_RAND64]
+    KOKKOS_INLINE_FUNCTION
+    int64_t rand64();
+
+    //Draw a equidistributed int64_t in the range (0,range]
+    KOKKOS_INLINE_FUNCTION
+    int64_t rand64(const int64_t& range);
+
+    //Draw a equidistributed int64_t in the range (start,end]
+    KOKKOS_INLINE_FUNCTION
+    int64_t rand64(const int64_t& start, const int64_t& end );
+
+    //Draw a equidistributed float in the range (0,1.0]
+    KOKKOS_INLINE_FUNCTION
+    float frand();
+
+    //Draw a equidistributed float in the range (0,range]
+    KOKKOS_INLINE_FUNCTION
+    float frand(const float& range);
+
+    //Draw a equidistributed float in the range (start,end]
+    KOKKOS_INLINE_FUNCTION
+    float frand(const float& start, const float& end );
+
+    //Draw a equidistributed double in the range (0,1.0]
+    KOKKOS_INLINE_FUNCTION
+    double drand();
+
+    //Draw a equidistributed double in the range (0,range]
+    KOKKOS_INLINE_FUNCTION
+    double drand(const double& range);
+
+    //Draw a equidistributed double in the range (start,end]
+    KOKKOS_INLINE_FUNCTION
+    double drand(const double& start, const double& end );
+
+    //Draw a standard normal distributed double
+    KOKKOS_INLINE_FUNCTION
+    double normal() ;
+
+    //Draw a normal distributed double with given mean and standard deviation
+    KOKKOS_INLINE_FUNCTION
+    double normal(const double& mean, const double& std_dev=1.0);
+    }
+
+    //Additional Functions:
+
+    //Fills view with random numbers in the range (0,range]
+    template<class ViewType, class PoolType>
+    void fill_random(ViewType view, PoolType pool, ViewType::value_type range);
+
+    //Fills view with random numbers in the range (start,end]
+    template<class ViewType, class PoolType>
+    void fill_random(ViewType view, PoolType pool,
+                     ViewType::value_type start, ViewType::value_type end);
+
+*/
+
+  template<class Generator, class Scalar>
+  struct rand;
+
+
+  template<class Generator>
+  struct rand<Generator,char> {
+
+    KOKKOS_INLINE_FUNCTION
+    static short max(){return 127;}
+    KOKKOS_INLINE_FUNCTION
+    static short draw(Generator& gen)
+                          {return short((gen.rand()&0xff+256)%256);}
+    KOKKOS_INLINE_FUNCTION
+    static short draw(Generator& gen, const char& range)
+                          {return char(gen.rand(range));}
+    KOKKOS_INLINE_FUNCTION
+    static short draw(Generator& gen, const char& start, const char& end)
+                          {return char(gen.rand(start,end));}
+
+  };
+
+  template<class Generator>
+  struct rand<Generator,short> {
+    KOKKOS_INLINE_FUNCTION
+    static short max(){return 32767;}
+    KOKKOS_INLINE_FUNCTION
+    static short draw(Generator& gen)
+                          {return short((gen.rand()&0xffff+65536)%32768);}
+    KOKKOS_INLINE_FUNCTION
+    static short draw(Generator& gen, const short& range)
+                          {return short(gen.rand(range));}
+    KOKKOS_INLINE_FUNCTION
+    static short draw(Generator& gen, const short& start, const short& end)
+                          {return short(gen.rand(start,end));}
+
+  };
+
+  template<class Generator>
+  struct rand<Generator,int> {
+    KOKKOS_INLINE_FUNCTION
+    static int max(){return Generator::MAX_RAND;}
+    KOKKOS_INLINE_FUNCTION
+    static int draw(Generator& gen)
+                          {return gen.rand();}
+    KOKKOS_INLINE_FUNCTION
+    static int draw(Generator& gen, const int& range)
+                          {return gen.rand(range);}
+    KOKKOS_INLINE_FUNCTION
+    static int draw(Generator& gen, const int& start, const int& end)
+                          {return gen.rand(start,end);}
+
+  };
+
+  template<class Generator>
+  struct rand<Generator,unsigned int> {
+    KOKKOS_INLINE_FUNCTION
+    static unsigned int max () {
+      return Generator::MAX_URAND;
+    }
+    KOKKOS_INLINE_FUNCTION
+    static unsigned int draw (Generator& gen) {
+      return gen.urand ();
+    }
+    KOKKOS_INLINE_FUNCTION
+    static unsigned int draw(Generator& gen, const unsigned int& range) {
+      return gen.urand (range);
+    }
+    KOKKOS_INLINE_FUNCTION
+    static unsigned int
+    draw (Generator& gen, const unsigned int& start, const unsigned int& end) {
+      return gen.urand (start, end);
+    }
+  };
+
+  template<class Generator>
+  struct rand<Generator,long> {
+    KOKKOS_INLINE_FUNCTION
+    static long max () {
+      // FIXME (mfh 26 Oct 2014) It would be better to select the
+      // return value at compile time, using something like enable_if.
+      return sizeof (long) == 4 ?
+        static_cast<long> (Generator::MAX_RAND) :
+        static_cast<long> (Generator::MAX_RAND64);
+    }
+    KOKKOS_INLINE_FUNCTION
+    static long draw (Generator& gen) {
+      // FIXME (mfh 26 Oct 2014) It would be better to select the
+      // return value at compile time, using something like enable_if.
+      return sizeof (long) == 4 ?
+        static_cast<long> (gen.rand ()) :
+        static_cast<long> (gen.rand64 ());
+    }
+    KOKKOS_INLINE_FUNCTION
+    static long draw (Generator& gen, const long& range) {
+      // FIXME (mfh 26 Oct 2014) It would be better to select the
+      // return value at compile time, using something like enable_if.
+      return sizeof (long) == 4 ?
+        static_cast<long> (gen.rand (static_cast<int> (range))) :
+        static_cast<long> (gen.rand64 (range));
+    }
+    KOKKOS_INLINE_FUNCTION
+    static long draw (Generator& gen, const long& start, const long& end) {
+      // FIXME (mfh 26 Oct 2014) It would be better to select the
+      // return value at compile time, using something like enable_if.
+      return sizeof (long) == 4 ?
+        static_cast<long> (gen.rand (static_cast<int> (start),
+                                     static_cast<int> (end))) :
+        static_cast<long> (gen.rand64 (start, end));
+    }
+  };
+
+  template<class Generator>
+  struct rand<Generator,unsigned long> {
+    KOKKOS_INLINE_FUNCTION
+    static unsigned long max () {
+      // FIXME (mfh 26 Oct 2014) It would be better to select the
+      // return value at compile time, using something like enable_if.
+      return sizeof (unsigned long) == 4 ?
+        static_cast<unsigned long> (Generator::MAX_URAND) :
+        static_cast<unsigned long> (Generator::MAX_URAND64);
+    }
+    KOKKOS_INLINE_FUNCTION
+    static unsigned long draw (Generator& gen) {
+      // FIXME (mfh 26 Oct 2014) It would be better to select the
+      // return value at compile time, using something like enable_if.
+      return sizeof (unsigned long) == 4 ?
+        static_cast<unsigned long> (gen.urand ()) :
+        static_cast<unsigned long> (gen.urand64 ());
+    }
+    KOKKOS_INLINE_FUNCTION
+    static unsigned long draw(Generator& gen, const unsigned long& range) {
+      // FIXME (mfh 26 Oct 2014) It would be better to select the
+      // return value at compile time, using something like enable_if.
+      return sizeof (unsigned long) == 4 ?
+        static_cast<unsigned long> (gen.urand (static_cast<unsigned int> (range))) :
+        static_cast<unsigned long> (gen.urand64 (range));
+    }
+    KOKKOS_INLINE_FUNCTION
+    static unsigned long
+    draw (Generator& gen, const unsigned long& start, const unsigned long& end) {
+      // FIXME (mfh 26 Oct 2014) It would be better to select the
+      // return value at compile time, using something like enable_if.
+      return sizeof (unsigned long) == 4 ?
+        static_cast<unsigned long> (gen.urand (static_cast<unsigned int> (start),
+                                               static_cast<unsigned int> (end))) :
+        static_cast<unsigned long> (gen.urand64 (start, end));
+    }
+  };
+
+  // NOTE (mfh 26 oct 2014) This is a partial specialization for long
+  // long, a C99 / C++11 signed type which is guaranteed to be at
+  // least 64 bits.  Do NOT write a partial specialization for
+  // int64_t!!!  This is just a typedef!  It could be either long or
+  // long long.  We don't know which a priori, and I've seen both.
+  // The types long and long long are guaranteed to differ, so it's
+  // always safe to specialize for both.
+  template<class Generator>
+  struct rand<Generator, long long> {
+    KOKKOS_INLINE_FUNCTION
+    static long long max () {
+      // FIXME (mfh 26 Oct 2014) It's legal for long long to be > 64 bits.
+      return Generator::MAX_RAND64;
+    }
+    KOKKOS_INLINE_FUNCTION
+    static long long draw (Generator& gen) {
+      // FIXME (mfh 26 Oct 2014) It's legal for long long to be > 64 bits.
+      return gen.rand64 ();
+    }
+    KOKKOS_INLINE_FUNCTION
+    static long long draw (Generator& gen, const long long& range) {
+      // FIXME (mfh 26 Oct 2014) It's legal for long long to be > 64 bits.
+      return gen.rand64 (range);
+    }
+    KOKKOS_INLINE_FUNCTION
+    static long long draw (Generator& gen, const long long& start, const long long& end) {
+      // FIXME (mfh 26 Oct 2014) It's legal for long long to be > 64 bits.
+      return gen.rand64 (start, end);
+    }
+  };
+
+  // NOTE (mfh 26 oct 2014) This is a partial specialization for
+  // unsigned long long, a C99 / C++11 unsigned type which is
+  // guaranteed to be at least 64 bits.  Do NOT write a partial
+  // specialization for uint64_t!!!  This is just a typedef!  It could
+  // be either unsigned long or unsigned long long.  We don't know
+  // which a priori, and I've seen both.  The types unsigned long and
+  // unsigned long long are guaranteed to differ, so it's always safe
+  // to specialize for both.
+  template<class Generator>
+  struct rand<Generator,unsigned long long> {
+    KOKKOS_INLINE_FUNCTION
+    static unsigned long long max () {
+      // FIXME (mfh 26 Oct 2014) It's legal for unsigned long long to be > 64 bits.
+      return Generator::MAX_URAND64;
+    }
+    KOKKOS_INLINE_FUNCTION
+    static unsigned long long draw (Generator& gen) {
+      // FIXME (mfh 26 Oct 2014) It's legal for unsigned long long to be > 64 bits.
+      return gen.urand64 ();
+    }
+    KOKKOS_INLINE_FUNCTION
+    static unsigned long long draw (Generator& gen, const unsigned long long& range) {
+      // FIXME (mfh 26 Oct 2014) It's legal for long long to be > 64 bits.
+      return gen.urand64 (range);
+    }
+    KOKKOS_INLINE_FUNCTION
+    static unsigned long long
+    draw (Generator& gen, const unsigned long long& start, const unsigned long long& end) {
+      // FIXME (mfh 26 Oct 2014) It's legal for long long to be > 64 bits.
+      return gen.urand64 (start, end);
+    }
+  };
+
+  template<class Generator>
+  struct rand<Generator,float> {
+    KOKKOS_INLINE_FUNCTION
+    static float max(){return 1.0f;}
+    KOKKOS_INLINE_FUNCTION
+    static float draw(Generator& gen)
+                          {return gen.frand();}
+    KOKKOS_INLINE_FUNCTION
+    static float draw(Generator& gen, const float& range)
+                          {return gen.frand(range);}
+    KOKKOS_INLINE_FUNCTION
+    static float draw(Generator& gen, const float& start, const float& end)
+                          {return gen.frand(start,end);}
+
+  };
+
+  template<class Generator>
+  struct rand<Generator,double> {
+    KOKKOS_INLINE_FUNCTION
+    static double max(){return 1.0;}
+    KOKKOS_INLINE_FUNCTION
+    static double draw(Generator& gen)
+                          {return gen.drand();}
+    KOKKOS_INLINE_FUNCTION
+    static double draw(Generator& gen, const double& range)
+                          {return gen.drand(range);}
+    KOKKOS_INLINE_FUNCTION
+    static double draw(Generator& gen, const double& start, const double& end)
+                          {return gen.drand(start,end);}
+
+  };
+
+  template<class DeviceType>
+  class Random_XorShift64_Pool;
+
+  template<class DeviceType>
+  class Random_XorShift64 {
+  private:
+    uint64_t state_;
+    const int state_idx_;
+    friend class Random_XorShift64_Pool<DeviceType>;
+  public:
+
+    typedef DeviceType device_type;
+
+    enum {MAX_URAND = 0xffffffffU};
+    enum {MAX_URAND64 = 0xffffffffffffffffULL-1};
+    enum {MAX_RAND = static_cast<int>(0xffffffff/2)};
+    enum {MAX_RAND64 = static_cast<int64_t>(0xffffffffffffffffLL/2-1)};
+
+    KOKKOS_INLINE_FUNCTION
+    Random_XorShift64 (uint64_t state, int state_idx = 0)
+     : state_(state),state_idx_(state_idx){}
+
+    KOKKOS_INLINE_FUNCTION
+    uint32_t urand() {
+      state_ ^= state_ >> 12;
+      state_ ^= state_ << 25;
+      state_ ^= state_ >> 27;
+
+      uint64_t tmp = state_ * 2685821657736338717ULL;
+      tmp = tmp>>16;
+      return static_cast<uint32_t>(tmp&MAX_URAND);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    uint64_t urand64() {
+      state_ ^= state_ >> 12;
+      state_ ^= state_ << 25;
+      state_ ^= state_ >> 27;
+      return (state_ * 2685821657736338717ULL) - 1;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    uint32_t urand(const uint32_t& range) {
+      const uint32_t max_val = (MAX_URAND/range)*range;
+      uint32_t tmp = urand();
+      while(tmp>=max_val)
+        tmp = urand();
+      return tmp%range;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    uint32_t urand(const uint32_t& start, const uint32_t& end ) {
+      return urand(end-start)+start;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    uint64_t urand64(const uint64_t& range) {
+      const uint64_t max_val = (MAX_URAND64/range)*range;
+      uint64_t tmp = urand64();
+      while(tmp>=max_val)
+        tmp = urand64();
+      return tmp%range;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    uint64_t urand64(const uint64_t& start, const uint64_t& end ) {
+      return urand64(end-start)+start;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    int rand() {
+      return static_cast<int>(urand()/2);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    int rand(const int& range) {
+      const int max_val = (MAX_RAND/range)*range;
+      int tmp = rand();
+      while(tmp>=max_val)
+        tmp = rand();
+      return tmp%range;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    int rand(const int& start, const int& end ) {
+      return rand(end-start)+start;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    int64_t rand64() {
+      return static_cast<int64_t>(urand64()/2);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    int64_t rand64(const int64_t& range) {
+      const int64_t max_val = (MAX_RAND64/range)*range;
+      int64_t tmp = rand64();
+      while(tmp>=max_val)
+        tmp = rand64();
+      return tmp%range;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    int64_t rand64(const int64_t& start, const int64_t& end ) {
+      return rand64(end-start)+start;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    float frand() {
+      return 1.0f * urand64()/MAX_URAND64;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    float frand(const float& range) {
+      return range * urand64()/MAX_URAND64;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    float frand(const float& start, const float& end ) {
+      return frand(end-start)+start;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    double drand() {
+      return 1.0 * urand64()/MAX_URAND64;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    double drand(const double& range) {
+      return range * urand64()/MAX_URAND64;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    double drand(const double& start, const double& end ) {
+      return drand(end-start)+start;
+    }
+
+    //Marsaglia polar method for drawing a standard normal distributed random number
+    KOKKOS_INLINE_FUNCTION
+    double normal() {
+      double S = 2.0;
+      double U;
+      while(S>=1.0) {
+        U = drand();
+        const double V = drand();
+        S = U*U+V*V;
+      }
+      return U*sqrt(-2.0*log(S)/S);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    double normal(const double& mean, const double& std_dev=1.0) {
+      return mean + normal()*std_dev;
+    }
+
+  };
+
+  template<class DeviceType = Kokkos::DefaultExecutionSpace>
+  class Random_XorShift64_Pool {
+  private:
+    typedef View<int*,DeviceType> lock_type;
+    typedef View<uint64_t*,DeviceType> state_data_type;
+    lock_type locks_;
+    state_data_type state_;
+    int num_states_;
+
+  public:
+    typedef Random_XorShift64<DeviceType> generator_type;
+    typedef DeviceType device_type;
+
+    Random_XorShift64_Pool() {
+      num_states_ = 0;
+    }
+    Random_XorShift64_Pool(unsigned int seed) {
+      num_states_ = 0;
+      init(seed,DeviceType::max_hardware_threads());
+    }
+
+    Random_XorShift64_Pool(const Random_XorShift64_Pool& src):
+      locks_(src.locks_),
+      state_(src.state_),
+      num_states_(src.num_states_)
+    {}
+
+    Random_XorShift64_Pool operator = (const Random_XorShift64_Pool& src) {
+      locks_ = src.locks_;
+      state_ = src.state_;
+      num_states_ = src.num_states_;
+      return *this;
+    }
+
+    void init(unsigned int seed, int num_states) {
+      num_states_ = num_states;
+
+      locks_ = lock_type("Kokkos::Random_XorShift64::locks",num_states_);
+      state_ = state_data_type("Kokkos::Random_XorShift64::state",num_states_);
+
+      typename state_data_type::HostMirror h_state = create_mirror_view(state_);
+      typename lock_type::HostMirror h_lock = create_mirror_view(locks_);
+
+      // Execute on the HostMirror's default execution space.
+      Random_XorShift64<typename state_data_type::HostMirror::execution_space> gen(seed,0);
+      for(int i = 0; i < 17; i++)
+        gen.rand();
+      for(int i = 0; i < num_states_; i++) {
+        int n1 = gen.rand();
+        int n2 = gen.rand();
+        int n3 = gen.rand();
+        int n4 = gen.rand();
+        h_state(i) = (((static_cast<uint64_t>(n1)) & 0xffff)<<00) |
+                     (((static_cast<uint64_t>(n2)) & 0xffff)<<16) |
+                     (((static_cast<uint64_t>(n3)) & 0xffff)<<32) |
+                     (((static_cast<uint64_t>(n4)) & 0xffff)<<48);
+        h_lock(i) = 0;
+      }
+      deep_copy(state_,h_state);
+      deep_copy(locks_,h_lock);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    Random_XorShift64<DeviceType> get_state() const {
+      const int i = DeviceType::hardware_thread_id();;
+      return Random_XorShift64<DeviceType>(state_(i),i);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    void free_state(const Random_XorShift64<DeviceType>& state) const {
+      state_(state.state_idx_) = state.state_;
+    }
+  };
+
+
+  template<class DeviceType>
+  class Random_XorShift1024_Pool;
+
+  template<class DeviceType>
+  class Random_XorShift1024 {
+  private:
+    int p_;
+    const int state_idx_;
+    uint64_t state_[16];
+    friend class Random_XorShift1024_Pool<DeviceType>;
+  public:
+
+    typedef DeviceType device_type;
+
+    enum {MAX_URAND = 0xffffffffU};
+    enum {MAX_URAND64 = 0xffffffffffffffffULL-1};
+    enum {MAX_RAND = static_cast<int>(0xffffffffU/2)};
+    enum {MAX_RAND64 = static_cast<int64_t>(0xffffffffffffffffULL/2-1)};
+
+    KOKKOS_INLINE_FUNCTION
+    Random_XorShift1024 (uint64_t* state, int p, int state_idx = 0):
+      p_(p),state_idx_(state_idx){
+      for(int i=0 ; i<16; i++)
+        state_[i] = state[i];
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    uint32_t urand() {
+      uint64_t state_0 = state_[ p_ ];
+      uint64_t state_1 = state_[ p_ = ( p_ + 1 ) & 15 ];
+      state_1 ^= state_1 << 31;
+      state_1 ^= state_1 >> 11;
+      state_0 ^= state_0 >> 30;
+      uint64_t tmp = ( state_[ p_ ] = state_0 ^ state_1 ) * 1181783497276652981ULL;
+      tmp = tmp>>16;
+      return static_cast<uint32_t>(tmp&MAX_URAND);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    uint64_t urand64() {
+      uint64_t state_0 = state_[ p_ ];
+      uint64_t state_1 = state_[ p_ = ( p_ + 1 ) & 15 ];
+      state_1 ^= state_1 << 31;
+      state_1 ^= state_1 >> 11;
+      state_0 ^= state_0 >> 30;
+      return (( state_[ p_ ] = state_0 ^ state_1 ) * 1181783497276652981LL) - 1;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    uint32_t urand(const uint32_t& range) {
+      const uint32_t max_val = (MAX_URAND/range)*range;
+      uint32_t tmp = urand();
+      while(tmp>=max_val)
+        tmp = urand();
+      return tmp%range;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    uint32_t urand(const uint32_t& start, const uint32_t& end ) {
+      return urand(end-start)+start;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    uint64_t urand64(const uint64_t& range) {
+      const uint64_t max_val = (MAX_URAND64/range)*range;
+      uint64_t tmp = urand64();
+      while(tmp>=max_val)
+        tmp = urand64();
+      return tmp%range;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    uint64_t urand64(const uint64_t& start, const uint64_t& end ) {
+      return urand64(end-start)+start;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    int rand() {
+      return static_cast<int>(urand()/2);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    int rand(const int& range) {
+      const int max_val = (MAX_RAND/range)*range;
+      int tmp = rand();
+      while(tmp>=max_val)
+        tmp = rand();
+      return tmp%range;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    int rand(const int& start, const int& end ) {
+      return rand(end-start)+start;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    int64_t rand64() {
+      return static_cast<int64_t>(urand64()/2);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    int64_t rand64(const int64_t& range) {
+      const int64_t max_val = (MAX_RAND64/range)*range;
+      int64_t tmp = rand64();
+      while(tmp>=max_val)
+        tmp = rand64();
+      return tmp%range;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    int64_t rand64(const int64_t& start, const int64_t& end ) {
+      return rand64(end-start)+start;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    float frand() {
+      return 1.0f * urand64()/MAX_URAND64;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    float frand(const float& range) {
+      return range * urand64()/MAX_URAND64;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    float frand(const float& start, const float& end ) {
+      return frand(end-start)+start;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    double drand() {
+      return 1.0 * urand64()/MAX_URAND64;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    double drand(const double& range) {
+      return range * urand64()/MAX_URAND64;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    double drand(const double& start, const double& end ) {
+      return frand(end-start)+start;
+    }
+
+    //Marsaglia polar method for drawing a standard normal distributed random number
+    KOKKOS_INLINE_FUNCTION
+    double normal() {
+      double S = 2.0;
+      double U;
+      while(S>=1.0) {
+        U = drand();
+        const double V = drand();
+        S = U*U+V*V;
+      }
+      return U*sqrt(-2.0*log(S)/S);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    double normal(const double& mean, const double& std_dev=1.0) {
+      return mean + normal()*std_dev;
+    }
+  };
+
+
+  template<class DeviceType = Kokkos::DefaultExecutionSpace>
+  class Random_XorShift1024_Pool {
+  private:
+    typedef View<int*,DeviceType> int_view_type;
+    typedef View<uint64_t*[16],DeviceType> state_data_type;
+
+    int_view_type locks_;
+    state_data_type state_;
+    int_view_type p_;
+    int num_states_;
+
+  public:
+    typedef Random_XorShift1024<DeviceType> generator_type;
+
+    typedef DeviceType device_type;
+
+    Random_XorShift1024_Pool() {
+      num_states_ = 0;
+    }
+
+    inline
+    Random_XorShift1024_Pool(unsigned int seed){
+      num_states_ = 0;
+      init(seed,DeviceType::max_hardware_threads());
+    }
+
+    Random_XorShift1024_Pool(const Random_XorShift1024_Pool& src):
+      locks_(src.locks_),
+      state_(src.state_),
+      p_(src.p_),
+      num_states_(src.num_states_)
+    {}
+
+    Random_XorShift1024_Pool operator = (const Random_XorShift1024_Pool& src) {
+      locks_ = src.locks_;
+      state_ = src.state_;
+      p_ = src.p_;
+      num_states_ = src.num_states_;
+      return *this;
+    }
+
+    inline
+    void init(unsigned int seed, int num_states) {
+      num_states_ = num_states;
+
+      locks_ = int_view_type("Kokkos::Random_XorShift1024::locks",num_states_);
+      state_ = state_data_type("Kokkos::Random_XorShift1024::state",num_states_);
+      p_ = int_view_type("Kokkos::Random_XorShift1024::p",num_states_);
+
+      typename state_data_type::HostMirror h_state = create_mirror_view(state_);
+      typename int_view_type::HostMirror h_lock = create_mirror_view(locks_);
+      typename int_view_type::HostMirror h_p = create_mirror_view(p_);
+
+      // Execute on the HostMirror's default execution space.
+      Random_XorShift64<typename state_data_type::HostMirror::execution_space> gen(seed,0);
+      for(int i = 0; i < 17; i++)
+        gen.rand();
+      for(int i = 0; i < num_states_; i++) {
+        for(int j = 0; j < 16 ; j++) {
+          int n1 = gen.rand();
+          int n2 = gen.rand();
+          int n3 = gen.rand();
+          int n4 = gen.rand();
+          h_state(i,j) = (((static_cast<uint64_t>(n1)) & 0xffff)<<00) |
+                         (((static_cast<uint64_t>(n2)) & 0xffff)<<16) |
+                         (((static_cast<uint64_t>(n3)) & 0xffff)<<32) |
+                         (((static_cast<uint64_t>(n4)) & 0xffff)<<48);
+        }
+        h_p(i) = 0;
+        h_lock(i) = 0;
+      }
+      deep_copy(state_,h_state);
+      deep_copy(locks_,h_lock);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    Random_XorShift1024<DeviceType> get_state() const {
+      const int i = DeviceType::hardware_thread_id();
+      return Random_XorShift1024<DeviceType>(&state_(i,0),p_(i),i);
+    };
+
+    KOKKOS_INLINE_FUNCTION
+    void free_state(const Random_XorShift1024<DeviceType>& state) const {
+      for(int i = 0; i<16; i++)
+        state_(state.state_idx_,i) = state.state_[i];
+      p_(state.state_idx_) = state.p_;
+    }
+  };
+
+#if defined(KOKKOS_HAVE_CUDA) && defined(__CUDACC__)
+
+  template<>
+  class Random_XorShift1024<Kokkos::Cuda> {
+  private:
+    int p_;
+    const int state_idx_;
+    uint64_t* state_;
+    friend class Random_XorShift1024_Pool<Kokkos::Cuda>;
+  public:
+
+    typedef Kokkos::Cuda device_type;
+
+    enum {MAX_URAND = 0xffffffffU};
+    enum {MAX_URAND64 = 0xffffffffffffffffULL-1};
+    enum {MAX_RAND = static_cast<int>(0xffffffffU/2)};
+    enum {MAX_RAND64 = static_cast<int64_t>(0xffffffffffffffffULL/2-1)};
+
+    KOKKOS_INLINE_FUNCTION
+    Random_XorShift1024 (uint64_t* state, int p, int state_idx = 0):
+      p_(p),state_idx_(state_idx),state_(state){
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    uint32_t urand() {
+      uint64_t state_0 = state_[ p_ ];
+      uint64_t state_1 = state_[ p_ = ( p_ + 1 ) & 15 ];
+      state_1 ^= state_1 << 31;
+      state_1 ^= state_1 >> 11;
+      state_0 ^= state_0 >> 30;
+      uint64_t tmp = ( state_[ p_ ] = state_0 ^ state_1 ) * 1181783497276652981ULL;
+      tmp = tmp>>16;
+      return static_cast<uint32_t>(tmp&MAX_URAND);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    uint64_t urand64() {
+      uint64_t state_0 = state_[ p_ ];
+      uint64_t state_1 = state_[ p_ = ( p_ + 1 ) & 15 ];
+      state_1 ^= state_1 << 31;
+      state_1 ^= state_1 >> 11;
+      state_0 ^= state_0 >> 30;
+      return (( state_[ p_ ] = state_0 ^ state_1 ) * 1181783497276652981LL) - 1;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    uint32_t urand(const uint32_t& range) {
+      const uint32_t max_val = (MAX_URAND/range)*range;
+      uint32_t tmp = urand();
+      while(tmp>=max_val)
+        urand();
+      return tmp%range;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    uint32_t urand(const uint32_t& start, const uint32_t& end ) {
+      return urand(end-start)+start;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    uint64_t urand64(const uint64_t& range) {
+      const uint64_t max_val = (MAX_URAND64/range)*range;
+      uint64_t tmp = urand64();
+      while(tmp>=max_val)
+        urand64();
+      return tmp%range;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    uint64_t urand64(const uint64_t& start, const uint64_t& end ) {
+      return urand64(end-start)+start;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    int rand() {
+      return static_cast<int>(urand()/2);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    int rand(const int& range) {
+      const int max_val = (MAX_RAND/range)*range;
+      int tmp = rand();
+      while(tmp>=max_val)
+        rand();
+      return tmp%range;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    int rand(const int& start, const int& end ) {
+      return rand(end-start)+start;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    int64_t rand64() {
+      return static_cast<int64_t>(urand64()/2);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    int64_t rand64(const int64_t& range) {
+      const int64_t max_val = (MAX_RAND64/range)*range;
+      int64_t tmp = rand64();
+      while(tmp>=max_val)
+        rand64();
+      return tmp%range;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    int64_t rand64(const int64_t& start, const int64_t& end ) {
+      return rand64(end-start)+start;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    float frand() {
+      return 1.0f * urand64()/MAX_URAND64;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    float frand(const float& range) {
+      return range * urand64()/MAX_URAND64;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    float frand(const float& start, const float& end ) {
+      return frand(end-start)+start;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    double drand() {
+      return 1.0 * urand64()/MAX_URAND64;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    double drand(const double& range) {
+      return range * urand64()/MAX_URAND64;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    double drand(const double& start, const double& end ) {
+      return frand(end-start)+start;
+    }
+
+    //Marsaglia polar method for drawing a standard normal distributed random number
+    KOKKOS_INLINE_FUNCTION
+    double normal() {
+      double S = 2.0;
+      double U;
+      while(S>=1.0) {
+        U = drand();
+        const double V = drand();
+        S = U*U+V*V;
+      }
+      return U*sqrt(-2.0*log(S)/S);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    double normal(const double& mean, const double& std_dev=1.0) {
+      return mean + normal()*std_dev;
+    }
+  };
+
+template<>
+inline
+Random_XorShift64_Pool<Kokkos::Cuda>::Random_XorShift64_Pool(unsigned int seed) {
+  num_states_ = 0;
+  init(seed,4*32768);
+}
+
+template<>
+KOKKOS_INLINE_FUNCTION
+Random_XorShift64<Kokkos::Cuda> Random_XorShift64_Pool<Kokkos::Cuda>::get_state() const {
+#ifdef __CUDA_ARCH__
+  const int i_offset = (threadIdx.x*blockDim.y + threadIdx.y)*blockDim.z+threadIdx.z;
+  int i = ((blockIdx.x*gridDim.y+blockIdx.y)*gridDim.z + blockIdx.z) *
+           blockDim.x*blockDim.y*blockDim.z + i_offset;
+  while(Kokkos::atomic_compare_exchange(&locks_(i),0,1)) {
+      i+=blockDim.x*blockDim.y*blockDim.z;
+      if(i>=num_states_) {i = i_offset;}
+  }
+
+  return Random_XorShift64<Kokkos::Cuda>(state_(i),i);
+#else
+  return Random_XorShift64<Kokkos::Cuda>(state_(0),0);
+#endif
+}
+
+template<>
+KOKKOS_INLINE_FUNCTION
+void Random_XorShift64_Pool<Kokkos::Cuda>::free_state(const Random_XorShift64<Kokkos::Cuda> &state) const {
+#ifdef __CUDA_ARCH__
+  state_(state.state_idx_) = state.state_;
+  locks_(state.state_idx_) = 0;
+  return;
+#endif
+}
+
+
+template<>
+inline
+Random_XorShift1024_Pool<Kokkos::Cuda>::Random_XorShift1024_Pool(unsigned int seed) {
+  num_states_ = 0;
+  init(seed,4*32768);
+}
+
+template<>
+KOKKOS_INLINE_FUNCTION
+Random_XorShift1024<Kokkos::Cuda> Random_XorShift1024_Pool<Kokkos::Cuda>::get_state() const {
+#ifdef __CUDA_ARCH__
+  const int i_offset = (threadIdx.x*blockDim.y + threadIdx.y)*blockDim.z+threadIdx.z;
+  int i = ((blockIdx.x*gridDim.y+blockIdx.y)*gridDim.z + blockIdx.z) *
+           blockDim.x*blockDim.y*blockDim.z + i_offset;
+  while(Kokkos::atomic_compare_exchange(&locks_(i),0,1)) {
+      i+=blockDim.x*blockDim.y*blockDim.z;
+      if(i>=num_states_) {i = i_offset;}
+  }
+
+  return Random_XorShift1024<Kokkos::Cuda>(&state_(i,0), p_(i), i);
+#else
+  return Random_XorShift1024<Kokkos::Cuda>(&state_(0,0), p_(0), 0);
+#endif
+}
+
+template<>
+KOKKOS_INLINE_FUNCTION
+void Random_XorShift1024_Pool<Kokkos::Cuda>::free_state(const Random_XorShift1024<Kokkos::Cuda> &state) const {
+#ifdef __CUDA_ARCH__
+  for(int i=0; i<16; i++)
+    state_(state.state_idx_,i) = state.state_[i];
+  locks_(state.state_idx_) = 0;
+  return;
+#endif
+}
+
+
+#endif
+
+
+
+template<class ViewType, class RandomPool, int loops, int rank>
+struct fill_random_functor_range;
+template<class ViewType, class RandomPool, int loops, int rank>
+struct fill_random_functor_begin_end;
+
+template<class ViewType, class RandomPool, int loops>
+struct fill_random_functor_range<ViewType,RandomPool,loops,1>{
+  typedef typename ViewType::device_type device_type;
+  ViewType a;
+  RandomPool rand_pool;
+  typename ViewType::const_value_type range;
+
+  typedef rand<typename RandomPool::generator_type, typename ViewType::non_const_value_type> Rand;
+
+  fill_random_functor_range(ViewType a_, RandomPool rand_pool_,
+      typename ViewType::const_value_type range_):
+    a(a_),rand_pool(rand_pool_),range(range_) {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (unsigned int i) const {
+    typename RandomPool::generator_type gen = rand_pool.get_state();
+    for(unsigned int j=0;j<loops;j++) {
+      const uint64_t idx = i*loops+j;
+      if(idx<a.dimension_0())
+        a(idx) = Rand::draw(gen,range);
+    }
+    rand_pool.free_state(gen);
+  }
+};
+
+template<class ViewType, class RandomPool, int loops>
+struct fill_random_functor_range<ViewType,RandomPool,loops,2>{
+  typedef typename ViewType::device_type device_type;
+  ViewType a;
+  RandomPool rand_pool;
+  typename ViewType::const_value_type range;
+
+  typedef rand<typename RandomPool::generator_type, typename ViewType::non_const_value_type> Rand;
+
+  fill_random_functor_range(ViewType a_, RandomPool rand_pool_,
+      typename ViewType::const_value_type range_):
+    a(a_),rand_pool(rand_pool_),range(range_) {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (unsigned int i) const {
+    typename RandomPool::generator_type gen = rand_pool.get_state();
+    for(unsigned int j=0;j<loops;j++) {
+      const uint64_t idx = i*loops+j;
+      if(idx<a.dimension_0()) {
+        for(unsigned int k=0;k<a.dimension_1();k++)
+          a(idx,k) = Rand::draw(gen,range);
+      }
+    }
+    rand_pool.free_state(gen);
+  }
+};
+
+
+template<class ViewType, class RandomPool, int loops>
+struct fill_random_functor_range<ViewType,RandomPool,loops,3>{
+  typedef typename ViewType::device_type device_type;
+  ViewType a;
+  RandomPool rand_pool;
+  typename ViewType::const_value_type range;
+
+  typedef rand<typename RandomPool::generator_type, typename ViewType::non_const_value_type> Rand;
+
+  fill_random_functor_range(ViewType a_, RandomPool rand_pool_,
+      typename ViewType::const_value_type range_):
+    a(a_),rand_pool(rand_pool_),range(range_) {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (unsigned int i) const {
+    typename RandomPool::generator_type gen = rand_pool.get_state();
+    for(unsigned int j=0;j<loops;j++) {
+      const uint64_t idx = i*loops+j;
+      if(idx<a.dimension_0()) {
+        for(unsigned int k=0;k<a.dimension_1();k++)
+          for(unsigned int l=0;l<a.dimension_2();l++)
+            a(idx,k,l) = Rand::draw(gen,range);
+      }
+    }
+    rand_pool.free_state(gen);
+  }
+};
+
+template<class ViewType, class RandomPool, int loops>
+struct fill_random_functor_range<ViewType,RandomPool,loops,4>{
+  typedef typename ViewType::device_type device_type;
+  ViewType a;
+  RandomPool rand_pool;
+  typename ViewType::const_value_type range;
+
+  typedef rand<typename RandomPool::generator_type, typename ViewType::non_const_value_type> Rand;
+
+  fill_random_functor_range(ViewType a_, RandomPool rand_pool_,
+      typename ViewType::const_value_type range_):
+    a(a_),rand_pool(rand_pool_),range(range_) {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (unsigned int i) const {
+    typename RandomPool::generator_type gen = rand_pool.get_state();
+    for(unsigned int j=0;j<loops;j++) {
+      const uint64_t idx = i*loops+j;
+      if(idx<a.dimension_0()) {
+        for(unsigned int k=0;k<a.dimension_1();k++)
+          for(unsigned int l=0;l<a.dimension_2();l++)
+            for(unsigned int m=0;m<a.dimension_3();m++)
+              a(idx,k,l,m) = Rand::draw(gen,range);
+      }
+    }
+    rand_pool.free_state(gen);
+  }
+};
+
+template<class ViewType, class RandomPool, int loops>
+struct fill_random_functor_range<ViewType,RandomPool,loops,5>{
+  typedef typename ViewType::device_type device_type;
+  ViewType a;
+  RandomPool rand_pool;
+  typename ViewType::const_value_type range;
+
+  typedef rand<typename RandomPool::generator_type, typename ViewType::non_const_value_type> Rand;
+
+  fill_random_functor_range(ViewType a_, RandomPool rand_pool_,
+      typename ViewType::const_value_type range_):
+    a(a_),rand_pool(rand_pool_),range(range_) {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (unsigned int i) const {
+    typename RandomPool::generator_type gen = rand_pool.get_state();
+    for(unsigned int j=0;j<loops;j++) {
+      const uint64_t idx = i*loops+j;
+      if(idx<a.dimension_0()) {
+        for(unsigned int k=0;k<a.dimension_1();k++)
+          for(unsigned int l=0;l<a.dimension_2();l++)
+            for(unsigned int m=0;m<a.dimension_3();m++)
+              for(unsigned int n=0;n<a.dimension_4();n++)
+              a(idx,k,l,m,n) = Rand::draw(gen,range);
+      }
+    }
+    rand_pool.free_state(gen);
+  }
+};
+
+template<class ViewType, class RandomPool, int loops>
+struct fill_random_functor_range<ViewType,RandomPool,loops,6>{
+  typedef typename ViewType::device_type device_type;
+  ViewType a;
+  RandomPool rand_pool;
+  typename ViewType::const_value_type range;
+
+  typedef rand<typename RandomPool::generator_type, typename ViewType::non_const_value_type> Rand;
+
+  fill_random_functor_range(ViewType a_, RandomPool rand_pool_,
+      typename ViewType::const_value_type range_):
+    a(a_),rand_pool(rand_pool_),range(range_) {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (unsigned int i) const {
+    typename RandomPool::generator_type gen = rand_pool.get_state();
+    for(unsigned int j=0;j<loops;j++) {
+      const uint64_t idx = i*loops+j;
+      if(idx<a.dimension_0()) {
+        for(unsigned int k=0;k<a.dimension_1();k++)
+          for(unsigned int l=0;l<a.dimension_2();l++)
+            for(unsigned int m=0;m<a.dimension_3();m++)
+              for(unsigned int n=0;n<a.dimension_4();n++)
+                for(unsigned int o=0;o<a.dimension_5();o++)
+              a(idx,k,l,m,n,o) = Rand::draw(gen,range);
+      }
+    }
+    rand_pool.free_state(gen);
+  }
+};
+
+template<class ViewType, class RandomPool, int loops>
+struct fill_random_functor_range<ViewType,RandomPool,loops,7>{
+  typedef typename ViewType::device_type device_type;
+  ViewType a;
+  RandomPool rand_pool;
+  typename ViewType::const_value_type range;
+
+  typedef rand<typename RandomPool::generator_type, typename ViewType::non_const_value_type> Rand;
+
+  fill_random_functor_range(ViewType a_, RandomPool rand_pool_,
+      typename ViewType::const_value_type range_):
+    a(a_),rand_pool(rand_pool_),range(range_) {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (unsigned int i) const {
+    typename RandomPool::generator_type gen = rand_pool.get_state();
+    for(unsigned int j=0;j<loops;j++) {
+      const uint64_t idx = i*loops+j;
+      if(idx<a.dimension_0()) {
+        for(unsigned int k=0;k<a.dimension_1();k++)
+          for(unsigned int l=0;l<a.dimension_2();l++)
+            for(unsigned int m=0;m<a.dimension_3();m++)
+              for(unsigned int n=0;n<a.dimension_4();n++)
+                for(unsigned int o=0;o<a.dimension_5();o++)
+                  for(unsigned int p=0;p<a.dimension_6();p++)
+              a(idx,k,l,m,n,o,p) = Rand::draw(gen,range);
+      }
+    }
+    rand_pool.free_state(gen);
+  }
+};
+
+template<class ViewType, class RandomPool, int loops>
+struct fill_random_functor_range<ViewType,RandomPool,loops,8>{
+  typedef typename ViewType::device_type device_type;
+  ViewType a;
+  RandomPool rand_pool;
+  typename ViewType::const_value_type range;
+
+  typedef rand<typename RandomPool::generator_type, typename ViewType::non_const_value_type> Rand;
+
+  fill_random_functor_range(ViewType a_, RandomPool rand_pool_,
+      typename ViewType::const_value_type range_):
+    a(a_),rand_pool(rand_pool_),range(range_) {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (unsigned int i) const {
+    typename RandomPool::generator_type gen = rand_pool.get_state();
+    for(unsigned int j=0;j<loops;j++) {
+      const uint64_t idx = i*loops+j;
+      if(idx<a.dimension_0()) {
+        for(unsigned int k=0;k<a.dimension_1();k++)
+          for(unsigned int l=0;l<a.dimension_2();l++)
+            for(unsigned int m=0;m<a.dimension_3();m++)
+              for(unsigned int n=0;n<a.dimension_4();n++)
+                for(unsigned int o=0;o<a.dimension_5();o++)
+                  for(unsigned int p=0;p<a.dimension_6();p++)
+                    for(unsigned int q=0;q<a.dimension_7();q++)
+              a(idx,k,l,m,n,o,p,q) = Rand::draw(gen,range);
+      }
+    }
+    rand_pool.free_state(gen);
+  }
+};
+template<class ViewType, class RandomPool, int loops>
+struct fill_random_functor_begin_end<ViewType,RandomPool,loops,1>{
+  typedef typename ViewType::device_type device_type;
+  ViewType a;
+  RandomPool rand_pool;
+  typename ViewType::const_value_type begin,end;
+
+  typedef rand<typename RandomPool::generator_type, typename ViewType::non_const_value_type> Rand;
+
+  fill_random_functor_begin_end(ViewType a_, RandomPool rand_pool_,
+      typename ViewType::const_value_type begin_, typename ViewType::const_value_type end_):
+    a(a_),rand_pool(rand_pool_),begin(begin_),end(end_) {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (unsigned int i) const {
+    typename RandomPool::generator_type gen = rand_pool.get_state();
+    for(unsigned int j=0;j<loops;j++) {
+      const uint64_t idx = i*loops+j;
+      if(idx<a.dimension_0())
+        a(idx) = Rand::draw(gen,begin,end);
+    }
+    rand_pool.free_state(gen);
+  }
+};
+
+template<class ViewType, class RandomPool, int loops>
+struct fill_random_functor_begin_end<ViewType,RandomPool,loops,2>{
+  typedef typename ViewType::device_type device_type;
+  ViewType a;
+  RandomPool rand_pool;
+  typename ViewType::const_value_type begin,end;
+
+  typedef rand<typename RandomPool::generator_type, typename ViewType::non_const_value_type> Rand;
+
+  fill_random_functor_begin_end(ViewType a_, RandomPool rand_pool_,
+      typename ViewType::const_value_type begin_, typename ViewType::const_value_type end_):
+    a(a_),rand_pool(rand_pool_),begin(begin_),end(end_) {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (unsigned int i) const {
+    typename RandomPool::generator_type gen = rand_pool.get_state();
+    for(unsigned int j=0;j<loops;j++) {
+      const uint64_t idx = i*loops+j;
+      if(idx<a.dimension_0()) {
+        for(unsigned int k=0;k<a.dimension_1();k++)
+          a(idx,k) = Rand::draw(gen,begin,end);
+      }
+    }
+    rand_pool.free_state(gen);
+  }
+};
+
+
+template<class ViewType, class RandomPool, int loops>
+struct fill_random_functor_begin_end<ViewType,RandomPool,loops,3>{
+  typedef typename ViewType::device_type device_type;
+  ViewType a;
+  RandomPool rand_pool;
+  typename ViewType::const_value_type begin,end;
+
+  typedef rand<typename RandomPool::generator_type, typename ViewType::non_const_value_type> Rand;
+
+  fill_random_functor_begin_end(ViewType a_, RandomPool rand_pool_,
+      typename ViewType::const_value_type begin_, typename ViewType::const_value_type end_):
+    a(a_),rand_pool(rand_pool_),begin(begin_),end(end_) {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (unsigned int i) const {
+    typename RandomPool::generator_type gen = rand_pool.get_state();
+    for(unsigned int j=0;j<loops;j++) {
+      const uint64_t idx = i*loops+j;
+      if(idx<a.dimension_0()) {
+        for(unsigned int k=0;k<a.dimension_1();k++)
+          for(unsigned int l=0;l<a.dimension_2();l++)
+            a(idx,k,l) = Rand::draw(gen,begin,end);
+      }
+    }
+    rand_pool.free_state(gen);
+  }
+};
+
+template<class ViewType, class RandomPool, int loops>
+struct fill_random_functor_begin_end<ViewType,RandomPool,loops,4>{
+  typedef typename ViewType::device_type device_type;
+  ViewType a;
+  RandomPool rand_pool;
+  typename ViewType::const_value_type begin,end;
+
+  typedef rand<typename RandomPool::generator_type, typename ViewType::non_const_value_type> Rand;
+
+  fill_random_functor_begin_end(ViewType a_, RandomPool rand_pool_,
+      typename ViewType::const_value_type begin_, typename ViewType::const_value_type end_):
+    a(a_),rand_pool(rand_pool_),begin(begin_),end(end_) {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (unsigned int i) const {
+    typename RandomPool::generator_type gen = rand_pool.get_state();
+    for(unsigned int j=0;j<loops;j++) {
+      const uint64_t idx = i*loops+j;
+      if(idx<a.dimension_0()) {
+        for(unsigned int k=0;k<a.dimension_1();k++)
+          for(unsigned int l=0;l<a.dimension_2();l++)
+            for(unsigned int m=0;m<a.dimension_3();m++)
+              a(idx,k,l,m) = Rand::draw(gen,begin,end);
+      }
+    }
+    rand_pool.free_state(gen);
+  }
+};
+
+template<class ViewType, class RandomPool, int loops>
+struct fill_random_functor_begin_end<ViewType,RandomPool,loops,5>{
+  typedef typename ViewType::device_type device_type;
+  ViewType a;
+  RandomPool rand_pool;
+  typename ViewType::const_value_type begin,end;
+
+  typedef rand<typename RandomPool::generator_type, typename ViewType::non_const_value_type> Rand;
+
+  fill_random_functor_begin_end(ViewType a_, RandomPool rand_pool_,
+      typename ViewType::const_value_type begin_, typename ViewType::const_value_type end_):
+    a(a_),rand_pool(rand_pool_),begin(begin_),end(end_) {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (unsigned int i) const {
+    typename RandomPool::generator_type gen = rand_pool.get_state();
+    for(unsigned int j=0;j<loops;j++) {
+      const uint64_t idx = i*loops+j;
+      if(idx<a.dimension_0()){
+        for(unsigned int l=0;l<a.dimension_1();l++)
+          for(unsigned int m=0;m<a.dimension_2();m++)
+            for(unsigned int n=0;n<a.dimension_3();n++)
+              for(unsigned int o=0;o<a.dimension_4();o++)
+          a(idx,l,m,n,o) = Rand::draw(gen,begin,end);
+      }
+    }
+    rand_pool.free_state(gen);
+  }
+};
+
+template<class ViewType, class RandomPool, int loops>
+struct fill_random_functor_begin_end<ViewType,RandomPool,loops,6>{
+  typedef typename ViewType::device_type device_type;
+  ViewType a;
+  RandomPool rand_pool;
+  typename ViewType::const_value_type begin,end;
+
+  typedef rand<typename RandomPool::generator_type, typename ViewType::non_const_value_type> Rand;
+
+  fill_random_functor_begin_end(ViewType a_, RandomPool rand_pool_,
+      typename ViewType::const_value_type begin_, typename ViewType::const_value_type end_):
+    a(a_),rand_pool(rand_pool_),begin(begin_),end(end_) {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (unsigned int i) const {
+    typename RandomPool::generator_type gen = rand_pool.get_state();
+    for(unsigned int j=0;j<loops;j++) {
+      const uint64_t idx = i*loops+j;
+      if(idx<a.dimension_0()) {
+        for(unsigned int k=0;k<a.dimension_1();k++)
+          for(unsigned int l=0;l<a.dimension_2();l++)
+            for(unsigned int m=0;m<a.dimension_3();m++)
+              for(unsigned int n=0;n<a.dimension_4();n++)
+                for(unsigned int o=0;o<a.dimension_5();o++)
+          a(idx,k,l,m,n,o) = Rand::draw(gen,begin,end);
+      }
+    }
+    rand_pool.free_state(gen);
+  }
+};
+
+
+template<class ViewType, class RandomPool, int loops>
+struct fill_random_functor_begin_end<ViewType,RandomPool,loops,7>{
+  typedef typename ViewType::device_type device_type;
+  ViewType a;
+  RandomPool rand_pool;
+  typename ViewType::const_value_type begin,end;
+
+  typedef rand<typename RandomPool::generator_type, typename ViewType::non_const_value_type> Rand;
+
+  fill_random_functor_begin_end(ViewType a_, RandomPool rand_pool_,
+      typename ViewType::const_value_type begin_, typename ViewType::const_value_type end_):
+    a(a_),rand_pool(rand_pool_),begin(begin_),end(end_) {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (unsigned int i) const {
+    typename RandomPool::generator_type gen = rand_pool.get_state();
+    for(unsigned int j=0;j<loops;j++) {
+      const uint64_t idx = i*loops+j;
+      if(idx<a.dimension_0()) {
+        for(unsigned int k=0;k<a.dimension_1();k++)
+          for(unsigned int l=0;l<a.dimension_2();l++)
+            for(unsigned int m=0;m<a.dimension_3();m++)
+              for(unsigned int n=0;n<a.dimension_4();n++)
+                for(unsigned int o=0;o<a.dimension_5();o++)
+                  for(unsigned int p=0;p<a.dimension_6();p++)
+            a(idx,k,l,m,n,o,p) = Rand::draw(gen,begin,end);
+      }
+    }
+    rand_pool.free_state(gen);
+  }
+};
+
+template<class ViewType, class RandomPool, int loops>
+struct fill_random_functor_begin_end<ViewType,RandomPool,loops,8>{
+  typedef typename ViewType::device_type device_type;
+  ViewType a;
+  RandomPool rand_pool;
+  typename ViewType::const_value_type begin,end;
+
+  typedef rand<typename RandomPool::generator_type, typename ViewType::non_const_value_type> Rand;
+
+  fill_random_functor_begin_end(ViewType a_, RandomPool rand_pool_,
+      typename ViewType::const_value_type begin_, typename ViewType::const_value_type end_):
+    a(a_),rand_pool(rand_pool_),begin(begin_),end(end_) {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (unsigned int i) const {
+    typename RandomPool::generator_type gen = rand_pool.get_state();
+    for(unsigned int j=0;j<loops;j++) {
+      const uint64_t idx = i*loops+j;
+      if(idx<a.dimension_0()) {
+        for(unsigned int k=0;k<a.dimension_1();k++)
+          for(unsigned int l=0;l<a.dimension_2();l++)
+            for(unsigned int m=0;m<a.dimension_3();m++)
+              for(unsigned int n=0;n<a.dimension_4();n++)
+                for(unsigned int o=0;o<a.dimension_5();o++)
+                  for(unsigned int p=0;p<a.dimension_6();p++)
+                    for(unsigned int q=0;q<a.dimension_7();q++)
+              a(idx,k,l,m,n,o,p,q) = Rand::draw(gen,begin,end);
+      }
+    }
+    rand_pool.free_state(gen);
+  }
+};
+
+template<class ViewType, class RandomPool>
+void fill_random(ViewType a, RandomPool g, typename ViewType::const_value_type range) {
+  int64_t LDA = a.dimension_0();
+  if(LDA>0)
+    parallel_for((LDA+127)/128,fill_random_functor_range<ViewType,RandomPool,128,ViewType::Rank>(a,g,range));
+}
+
+template<class ViewType, class RandomPool>
+void fill_random(ViewType a, RandomPool g, typename ViewType::const_value_type begin,typename ViewType::const_value_type end ) {
+  int64_t LDA = a.dimension_0();
+  if(LDA>0)
+    parallel_for((LDA+127)/128,fill_random_functor_begin_end<ViewType,RandomPool,128,ViewType::Rank>(a,g,begin,end));
+}
+}
+
+#endif
diff --git a/lib/kokkos/algorithms/src/Kokkos_Sort.hpp b/lib/kokkos/algorithms/src/Kokkos_Sort.hpp
new file mode 100755
index 0000000000..99bd2ff12c
--- /dev/null
+++ b/lib/kokkos/algorithms/src/Kokkos_Sort.hpp
@@ -0,0 +1,486 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                             Kokkos
+//         Manycore Performance-Portable Multidimensional Arrays
+//
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+
+#ifndef KOKKOS_SORT_HPP_
+#define KOKKOS_SORT_HPP_
+
+#include <Kokkos_Core.hpp>
+
+#include <algorithm>
+
+namespace Kokkos {
+
+  namespace SortImpl {
+
+  template<class ValuesViewType, int Rank=ValuesViewType::Rank>
+  struct CopyOp;
+
+  template<class ValuesViewType>
+  struct CopyOp<ValuesViewType,1> {
+    template<class DstType, class SrcType>
+    KOKKOS_INLINE_FUNCTION
+    static void copy(DstType& dst, size_t i_dst,
+                     SrcType& src, size_t i_src ) {
+      dst(i_dst) = src(i_src);
+    }
+  };
+
+  template<class ValuesViewType>
+  struct CopyOp<ValuesViewType,2> {
+    template<class DstType, class SrcType>
+    KOKKOS_INLINE_FUNCTION
+    static void copy(DstType& dst, size_t i_dst,
+                     SrcType& src, size_t i_src ) {
+      for(int j = 0;j< (int) dst.dimension_1(); j++)
+        dst(i_dst,j) = src(i_src,j);
+    }
+  };
+
+  template<class ValuesViewType>
+  struct CopyOp<ValuesViewType,3> {
+    template<class DstType, class SrcType>
+    KOKKOS_INLINE_FUNCTION
+    static void copy(DstType& dst, size_t i_dst,
+                     SrcType& src, size_t i_src ) {
+      for(int j = 0; j<dst.dimension_1(); j++)
+        for(int k = 0; k<dst.dimension_2(); k++)
+          dst(i_dst,j,k) = src(i_src,j,k);
+    }
+  };
+  }
+
+template<class KeyViewType, class BinSortOp, class ExecutionSpace = typename KeyViewType::execution_space,
+         class SizeType = typename KeyViewType::memory_space::size_type>
+class BinSort {
+
+
+public:
+  template<class ValuesViewType, class PermuteViewType, class CopyOp>
+  struct bin_sort_sort_functor {
+    typedef ExecutionSpace execution_space;
+    typedef typename ValuesViewType::non_const_type values_view_type;
+    typedef typename ValuesViewType::const_type const_values_view_type;
+    Kokkos::View<typename values_view_type::const_data_type,typename values_view_type::array_layout,
+                 typename values_view_type::memory_space,Kokkos::MemoryTraits<Kokkos::RandomAccess> > values;
+    values_view_type sorted_values;
+    typename PermuteViewType::const_type sort_order;
+    bin_sort_sort_functor(const_values_view_type values_, values_view_type  sorted_values_, PermuteViewType sort_order_):
+       values(values_),sorted_values(sorted_values_),sort_order(sort_order_) {}
+
+    KOKKOS_INLINE_FUNCTION
+    void operator() (const int& i)  const {
+      //printf("Sort: %i %i\n",i,sort_order(i));
+      CopyOp::copy(sorted_values,i,values,sort_order(i));
+    }
+  };
+
+  typedef ExecutionSpace execution_space;
+  typedef BinSortOp bin_op_type;
+
+  struct bin_count_tag {};
+  struct bin_offset_tag {};
+  struct bin_binning_tag {};
+  struct bin_sort_bins_tag {};
+
+public:
+  typedef SizeType size_type;
+  typedef size_type value_type;
+
+  typedef Kokkos::View<size_type*, execution_space> offset_type;
+  typedef Kokkos::View<const int*, execution_space> bin_count_type;
+
+
+  typedef Kokkos::View<typename KeyViewType::const_data_type,
+                       typename KeyViewType::array_layout,
+                       typename KeyViewType::memory_space> const_key_view_type;
+  typedef Kokkos::View<typename KeyViewType::const_data_type,
+                       typename KeyViewType::array_layout,
+                       typename KeyViewType::memory_space,
+                       Kokkos::MemoryTraits<Kokkos::RandomAccess> > const_rnd_key_view_type;
+
+  typedef typename KeyViewType::non_const_value_type non_const_key_scalar;
+  typedef typename KeyViewType::const_value_type     const_key_scalar;
+
+private:
+  const_key_view_type keys;
+  const_rnd_key_view_type keys_rnd;
+
+public:
+  BinSortOp bin_op;
+
+  offset_type bin_offsets;
+
+  Kokkos::View<int*, ExecutionSpace, Kokkos::MemoryTraits<Kokkos::Atomic> > bin_count_atomic;
+  bin_count_type bin_count_const;
+
+  offset_type sort_order;
+
+  bool sort_within_bins;
+
+public:
+
+  // Constructor: takes the keys, the binning_operator and optionally whether to sort within bins (default false)
+  BinSort(const_key_view_type keys_, BinSortOp bin_op_,
+          bool sort_within_bins_ = false)
+     :keys(keys_),keys_rnd(keys_), bin_op(bin_op_) {
+
+    bin_count_atomic = Kokkos::View<int*, ExecutionSpace >("Kokkos::SortImpl::BinSortFunctor::bin_count",bin_op.max_bins());
+    bin_count_const =  bin_count_atomic;
+    bin_offsets =      offset_type("Kokkos::SortImpl::BinSortFunctor::bin_offsets",bin_op.max_bins());
+    sort_order =       offset_type("PermutationVector",keys.dimension_0());
+    sort_within_bins = sort_within_bins_;
+  }
+
+  // Create the permutation vector, the bin_offset array and the bin_count array. Can be called again if keys changed
+  void create_permute_vector() {
+    Kokkos::parallel_for (Kokkos::RangePolicy<ExecutionSpace,bin_count_tag>    (0,keys.dimension_0()),*this);
+    Kokkos::parallel_scan(Kokkos::RangePolicy<ExecutionSpace,bin_offset_tag>   (0,bin_op.max_bins()) ,*this);
+
+    Kokkos::deep_copy(bin_count_atomic,0);
+    Kokkos::parallel_for (Kokkos::RangePolicy<ExecutionSpace,bin_binning_tag>  (0,keys.dimension_0()),*this);
+
+    if(sort_within_bins)
+      Kokkos::parallel_for (Kokkos::RangePolicy<ExecutionSpace,bin_sort_bins_tag>(0,bin_op.max_bins()) ,*this);
+  }
+
+  // Sort a view with respect ot the first dimension using the permutation array
+  template<class ValuesViewType>
+  void sort(ValuesViewType values) {
+    ValuesViewType sorted_values = ValuesViewType("Copy",
+           values.dimension_0(),
+           values.dimension_1(),
+           values.dimension_2(),
+           values.dimension_3(),
+           values.dimension_4(),
+           values.dimension_5(),
+           values.dimension_6(),
+           values.dimension_7());
+
+    parallel_for(values.dimension_0(),
+        bin_sort_sort_functor<ValuesViewType, offset_type,
+                              SortImpl::CopyOp<ValuesViewType> >(values,sorted_values,sort_order));
+
+    deep_copy(values,sorted_values);
+  }
+
+  // Get the permutation vector
+  KOKKOS_INLINE_FUNCTION
+  offset_type get_permute_vector() const { return sort_order;}
+
+  // Get the start offsets for each bin
+  KOKKOS_INLINE_FUNCTION
+  offset_type get_bin_offsets() const { return bin_offsets;}
+
+  // Get the count for each bin
+  KOKKOS_INLINE_FUNCTION
+  bin_count_type get_bin_count() const {return bin_count_const;}
+
+public:
+  KOKKOS_INLINE_FUNCTION
+  void operator() (const bin_count_tag& tag, const int& i) const {
+    bin_count_atomic(bin_op.bin(keys,i))++;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (const bin_offset_tag& tag, const int& i, value_type& offset, const bool& final)  const {
+    if(final) {
+      bin_offsets(i) = offset;
+    }
+    offset+=bin_count_const(i);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (const bin_binning_tag& tag, const int& i)  const {
+    const int bin = bin_op.bin(keys,i);
+    const int count = bin_count_atomic(bin)++;
+
+    sort_order(bin_offsets(bin) + count) = i;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (const bin_sort_bins_tag& tag, const int&i )  const {
+    bool sorted = false;
+    int upper_bound = bin_offsets(i)+bin_count_const(i);
+    while(!sorted) {
+      sorted = true;
+      int old_idx = sort_order(bin_offsets(i));
+      int new_idx;
+      for(int k=bin_offsets(i)+1; k<upper_bound; k++) {
+        new_idx = sort_order(k);
+
+        if(!bin_op(keys_rnd,old_idx,new_idx)) {
+          sort_order(k-1) = new_idx;
+          sort_order(k) = old_idx;
+          sorted = false;
+        } else {
+          old_idx = new_idx;
+        }
+      }
+      upper_bound--;
+    }
+  }
+};
+
+namespace SortImpl {
+
+template<class KeyViewType>
+struct DefaultBinOp1D {
+  const int max_bins_;
+  const double mul_;
+  typename KeyViewType::const_value_type range_;
+  typename KeyViewType::const_value_type min_;
+
+  //Construct BinOp with number of bins, minimum value and maxuimum value
+  DefaultBinOp1D(int max_bins, typename KeyViewType::const_value_type min,
+                               typename KeyViewType::const_value_type max )
+     :max_bins_(max_bins+1),mul_(1.0*max_bins/(max-min)),range_(max-min),min_(min) {}
+
+  //Determine bin index from key value
+  template<class ViewType>
+  KOKKOS_INLINE_FUNCTION
+  int bin(ViewType& keys, const int& i) const {
+    return int(mul_*(keys(i)-min_));
+  }
+
+  //Return maximum bin index + 1
+  KOKKOS_INLINE_FUNCTION
+  int max_bins() const {
+    return max_bins_;
+  }
+
+  //Compare to keys within a bin if true new_val will be put before old_val
+  template<class ViewType, typename iType1, typename iType2>
+  KOKKOS_INLINE_FUNCTION
+  bool operator()(ViewType& keys, iType1& i1, iType2& i2) const {
+    return keys(i1)<keys(i2);
+  }
+};
+
+template<class KeyViewType>
+struct DefaultBinOp3D {
+  int max_bins_[3];
+  double mul_[3];
+  typename KeyViewType::non_const_value_type range_[3];
+  typename KeyViewType::non_const_value_type min_[3];
+
+  DefaultBinOp3D(int max_bins[], typename KeyViewType::const_value_type min[],
+                               typename KeyViewType::const_value_type max[] )
+  {
+    max_bins_[0] = max_bins[0]+1;
+    max_bins_[1] = max_bins[1]+1;
+    max_bins_[2] = max_bins[2]+1;
+    mul_[0] = 1.0*max_bins[0]/(max[0]-min[0]);
+    mul_[1] = 1.0*max_bins[1]/(max[1]-min[1]);
+    mul_[2] = 1.0*max_bins[2]/(max[2]-min[2]);
+    range_[0] = max[0]-min[0];
+    range_[1] = max[1]-min[1];
+    range_[2] = max[2]-min[2];
+    min_[0] = min[0];
+    min_[1] = min[1];
+    min_[2] = min[2];
+  }
+
+  template<class ViewType>
+  KOKKOS_INLINE_FUNCTION
+  int bin(ViewType& keys, const int& i) const {
+    return int( (((int(mul_[0]*(keys(i,0)-min_[0]))*max_bins_[1]) +
+                   int(mul_[1]*(keys(i,1)-min_[1])))*max_bins_[2]) +
+                   int(mul_[2]*(keys(i,2)-min_[2])));
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  int max_bins() const {
+    return max_bins_[0]*max_bins_[1]*max_bins_[2];
+  }
+
+  template<class ViewType, typename iType1, typename iType2>
+  KOKKOS_INLINE_FUNCTION
+  bool operator()(ViewType& keys, iType1& i1 , iType2& i2) const {
+    if (keys(i1,0)>keys(i2,0)) return true;
+    else if (keys(i1,0)==keys(i2,0)) {
+      if (keys(i1,1)>keys(i2,1)) return true;
+      else if (keys(i1,1)==keys(i2,2)) {
+        if (keys(i1,2)>keys(i2,2)) return true;
+      }
+    }
+    return false;
+  }
+};
+
+template<typename Scalar>
+struct min_max {
+  Scalar min;
+  Scalar max;
+  bool init;
+
+  KOKKOS_INLINE_FUNCTION
+  min_max() {
+    min = 0;
+    max = 0;
+    init = 0;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  min_max (const min_max& val) {
+    min = val.min;
+    max = val.max;
+    init = val.init;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  min_max operator = (const min_max& val) {
+    min = val.min;
+    max = val.max;
+    init = val.init;
+    return *this;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator+= (const Scalar& val) {
+    if(init) {
+      min = min<val?min:val;
+      max = max>val?max:val;
+    } else {
+      min = val;
+      max = val;
+      init = 1;
+    }
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator+= (const min_max& val) {
+    if(init && val.init) {
+      min = min<val.min?min:val.min;
+      max = max>val.max?max:val.max;
+    } else {
+      if(val.init) {
+        min = val.min;
+        max = val.max;
+        init = 1;
+      }
+    }
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator+= (volatile const Scalar& val) volatile {
+    if(init) {
+      min = min<val?min:val;
+      max = max>val?max:val;
+    } else {
+      min = val;
+      max = val;
+      init = 1;
+    }
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator+= (volatile const min_max& val) volatile {
+    if(init && val.init) {
+      min = min<val.min?min:val.min;
+      max = max>val.max?max:val.max;
+    } else {
+      if(val.init) {
+        min = val.min;
+        max = val.max;
+        init = 1;
+      }
+    }
+  }
+};
+
+
+template<class ViewType>
+struct min_max_functor {
+  typedef typename ViewType::execution_space execution_space;
+  ViewType view;
+  typedef min_max<typename ViewType::non_const_value_type> value_type;
+  min_max_functor (const ViewType view_):view(view_) {
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(const size_t& i, value_type& val) const {
+    val += view(i);
+  }
+};
+
+template<class ViewType>
+bool try_std_sort(ViewType view) {
+  bool possible = true;
+  size_t stride[8];
+  view.stride(stride);
+  possible  = possible && Impl::is_same<typename ViewType::memory_space, HostSpace>::value;
+  possible  = possible && (ViewType::Rank == 1);
+  possible  = possible && (stride[0] == 1);
+  if(possible)  {
+   std::sort(view.ptr_on_device(),view.ptr_on_device()+view.dimension_0());
+  }
+  return possible;
+}
+
+}
+
+template<class ViewType>
+void sort(ViewType view, bool always_use_kokkos_sort = false) {
+  if(!always_use_kokkos_sort) {
+    if(SortImpl::try_std_sort(view)) return;
+  }
+
+  typedef SortImpl::DefaultBinOp1D<ViewType> CompType;
+  SortImpl::min_max<typename ViewType::non_const_value_type> val;
+  parallel_reduce(view.dimension_0(),SortImpl::min_max_functor<ViewType>(view),val);
+  BinSort<ViewType, CompType> bin_sort(view,CompType(view.dimension_0()/2,val.min,val.max),true);
+  bin_sort.create_permute_vector();
+  bin_sort.sort(view);
+}
+
+/*template<class ViewType, class Comparator>
+void sort(ViewType view, Comparator comp, bool always_use_kokkos_sort = false) {
+
+}*/
+
+}
+
+#endif
diff --git a/lib/kokkos/containers/src/Kokkos_Bitset.hpp b/lib/kokkos/containers/src/Kokkos_Bitset.hpp
new file mode 100755
index 0000000000..b53daab80c
--- /dev/null
+++ b/lib/kokkos/containers/src/Kokkos_Bitset.hpp
@@ -0,0 +1,437 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_BITSET_HPP
+#define KOKKOS_BITSET_HPP
+
+#include <Kokkos_Core.hpp>
+#include <Kokkos_Functional.hpp>
+
+#include <impl/Kokkos_Bitset_impl.hpp>
+
+#include <stdexcept>
+
+namespace Kokkos {
+
+template <typename Device = Kokkos::DefaultExecutionSpace >
+class Bitset;
+
+template <typename Device = Kokkos::DefaultExecutionSpace >
+class ConstBitset;
+
+template <typename DstDevice, typename SrcDevice>
+void deep_copy( Bitset<DstDevice> & dst, Bitset<SrcDevice> const& src);
+
+template <typename DstDevice, typename SrcDevice>
+void deep_copy( Bitset<DstDevice> & dst, ConstBitset<SrcDevice> const& src);
+
+template <typename DstDevice, typename SrcDevice>
+void deep_copy( ConstBitset<DstDevice> & dst, ConstBitset<SrcDevice> const& src);
+
+
+/// A thread safe view to a bitset
+template <typename Device>
+class Bitset
+{
+public:
+  typedef Device device_type;
+  typedef unsigned size_type;
+
+  enum { BIT_SCAN_REVERSE = 1u };
+  enum { MOVE_HINT_BACKWARD = 2u };
+
+  enum {
+      BIT_SCAN_FORWARD_MOVE_HINT_FORWARD = 0u
+    , BIT_SCAN_REVERSE_MOVE_HINT_FORWARD = BIT_SCAN_REVERSE
+    , BIT_SCAN_FORWARD_MOVE_HINT_BACKWARD = MOVE_HINT_BACKWARD
+    , BIT_SCAN_REVERSE_MOVE_HINT_BACKWARD = BIT_SCAN_REVERSE | MOVE_HINT_BACKWARD
+  };
+
+private:
+  enum { block_size = static_cast<unsigned>(sizeof(unsigned)*CHAR_BIT) };
+  enum { block_mask = block_size-1u };
+  enum { block_shift = static_cast<int>(Impl::power_of_two<block_size>::value) };
+
+public:
+
+
+  /// constructor
+  /// arg_size := number of bit in set
+  Bitset(unsigned arg_size = 0u)
+    : m_size(arg_size)
+    , m_last_block_mask(0u)
+    , m_blocks("Bitset", ((m_size + block_mask) >> block_shift) )
+  {
+    for (int i=0, end = static_cast<int>(m_size & block_mask); i < end; ++i) {
+      m_last_block_mask |= 1u << i;
+    }
+  }
+
+  /// assignment
+  Bitset<Device> & operator = (Bitset<Device> const & rhs)
+  {
+    this->m_size = rhs.m_size;
+    this->m_last_block_mask = rhs.m_last_block_mask;
+    this->m_blocks = rhs.m_blocks;
+
+    return *this;
+  }
+
+  /// copy constructor
+  Bitset( Bitset<Device> const & rhs)
+    : m_size( rhs.m_size )
+    , m_last_block_mask( rhs.m_last_block_mask )
+    , m_blocks( rhs.m_blocks )
+  {}
+
+  /// number of bits in the set
+  /// can be call from the host or the device
+  KOKKOS_FORCEINLINE_FUNCTION
+  unsigned size() const
+  { return m_size; }
+
+  /// number of bits which are set to 1
+  /// can only be called from the host
+  unsigned count() const
+  {
+    Impl::BitsetCount< Bitset<Device> > f(*this);
+    return f.apply();
+  }
+
+  /// set all bits to 1
+  /// can only be called from the host
+  void set()
+  {
+    Kokkos::deep_copy(m_blocks, ~0u );
+
+    if (m_last_block_mask) {
+      //clear the unused bits in the last block
+      typedef Kokkos::Impl::DeepCopy< typename device_type::memory_space, Kokkos::HostSpace > raw_deep_copy;
+      raw_deep_copy( m_blocks.ptr_on_device() + (m_blocks.size() -1u), &m_last_block_mask, sizeof(unsigned));
+    }
+  }
+
+  /// set all bits to 0
+  /// can only be called from the host
+  void reset()
+  {
+    Kokkos::deep_copy(m_blocks, 0u );
+  }
+
+  /// set all bits to 0
+  /// can only be called from the host
+  void clear()
+  {
+    Kokkos::deep_copy(m_blocks, 0u );
+  }
+
+  /// set i'th bit to 1
+  /// can only be called from the device
+  KOKKOS_FORCEINLINE_FUNCTION
+  bool set( unsigned i ) const
+  {
+    if ( i < m_size ) {
+      unsigned * block_ptr = &m_blocks[ i >> block_shift ];
+      const unsigned mask = 1u << static_cast<int>( i & block_mask );
+
+      return !( atomic_fetch_or( block_ptr, mask ) & mask );
+    }
+    return false;
+  }
+
+  /// set i'th bit to 0
+  /// can only be called from the device
+  KOKKOS_FORCEINLINE_FUNCTION
+  bool reset( unsigned i ) const
+  {
+    if ( i < m_size ) {
+      unsigned * block_ptr = &m_blocks[ i >> block_shift ];
+      const unsigned mask = 1u << static_cast<int>( i & block_mask );
+
+      return atomic_fetch_and( block_ptr, ~mask ) & mask;
+    }
+    return false;
+  }
+
+  /// return true if the i'th bit set to 1
+  /// can only be called from the device
+  KOKKOS_FORCEINLINE_FUNCTION
+  bool test( unsigned i ) const
+  {
+    if ( i < m_size ) {
+      const unsigned block = volatile_load(&m_blocks[ i >> block_shift ]);
+      const unsigned mask = 1u << static_cast<int>( i & block_mask );
+      return block & mask;
+    }
+    return false;
+  }
+
+  /// used with find_any_set_near or find_any_unset_near functions
+  /// returns the max number of times those functions should be call
+  /// when searching for an available bit
+  KOKKOS_FORCEINLINE_FUNCTION
+  unsigned max_hint() const
+  {
+    return m_blocks.size();
+  }
+
+  /// find a bit set to 1 near the hint
+  /// returns a pair< bool, unsigned> where if result.first is true then result.second is the bit found
+  /// and if result.first is false the result.second is a new hint
+  KOKKOS_INLINE_FUNCTION
+  Kokkos::pair<bool, unsigned> find_any_set_near( unsigned hint , unsigned scan_direction = BIT_SCAN_FORWARD_MOVE_HINT_FORWARD ) const
+  {
+    const unsigned block_idx = (hint >> block_shift) < m_blocks.size() ? (hint >> block_shift) : 0;
+    const unsigned offset = hint & block_mask;
+    unsigned block = volatile_load(&m_blocks[ block_idx ]);
+    block = !m_last_block_mask || (block_idx < (m_blocks.size()-1)) ? block : block & m_last_block_mask ;
+
+    return find_any_helper(block_idx, offset, block, scan_direction);
+  }
+
+  /// find a bit set to 0 near the hint
+  /// returns a pair< bool, unsigned> where if result.first is true then result.second is the bit found
+  /// and if result.first is false the result.second is a new hint
+  KOKKOS_INLINE_FUNCTION
+  Kokkos::pair<bool, unsigned> find_any_unset_near( unsigned hint , unsigned scan_direction = BIT_SCAN_FORWARD_MOVE_HINT_FORWARD ) const
+  {
+    const unsigned block_idx = hint >> block_shift;
+    const unsigned offset = hint & block_mask;
+    unsigned block = volatile_load(&m_blocks[ block_idx ]);
+    block = !m_last_block_mask || (block_idx < (m_blocks.size()-1) ) ? ~block : ~block & m_last_block_mask ;
+
+    return find_any_helper(block_idx, offset, block, scan_direction);
+  }
+
+private:
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  Kokkos::pair<bool, unsigned> find_any_helper(unsigned block_idx, unsigned offset, unsigned block, unsigned scan_direction) const
+  {
+    Kokkos::pair<bool, unsigned> result( block > 0u, 0);
+
+    if (!result.first) {
+      result.second = update_hint( block_idx, offset, scan_direction );
+    }
+    else {
+      result.second = scan_block(  (block_idx << block_shift)
+                                 , offset
+                                 , block
+                                 , scan_direction
+                                );
+    }
+    return result;
+  }
+
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  unsigned scan_block(unsigned block_start, int offset, unsigned block, unsigned scan_direction ) const
+  {
+    offset = !(scan_direction & BIT_SCAN_REVERSE) ? offset : (offset + block_mask) & block_mask;
+    block = Impl::rotate_right(block, offset);
+    return ((( !(scan_direction & BIT_SCAN_REVERSE) ?
+               Impl::bit_scan_forward(block) :
+               Impl::bit_scan_reverse(block)
+             ) + offset
+            ) & block_mask
+           ) + block_start;
+  }
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  unsigned update_hint( long long block_idx, unsigned offset, unsigned scan_direction ) const
+  {
+    block_idx += scan_direction & MOVE_HINT_BACKWARD ? -1 : 1;
+    block_idx = block_idx >= 0 ? block_idx : m_blocks.size() - 1;
+    block_idx = block_idx < static_cast<long long>(m_blocks.size()) ? block_idx : 0;
+
+    return static_cast<unsigned>(block_idx)*block_size + offset;
+  }
+
+private:
+
+  unsigned m_size;
+  unsigned m_last_block_mask;
+  View< unsigned *, device_type, MemoryTraits<RandomAccess> > m_blocks;
+
+private:
+  template <typename DDevice>
+  friend class Bitset;
+
+  template <typename DDevice>
+  friend class ConstBitset;
+
+  template <typename Bitset>
+  friend struct Impl::BitsetCount;
+
+  template <typename DstDevice, typename SrcDevice>
+  friend void deep_copy( Bitset<DstDevice> & dst, Bitset<SrcDevice> const& src);
+
+  template <typename DstDevice, typename SrcDevice>
+  friend void deep_copy( Bitset<DstDevice> & dst, ConstBitset<SrcDevice> const& src);
+};
+
+/// a thread-safe view to a const bitset
+/// i.e. can only test bits
+template <typename Device>
+class ConstBitset
+{
+public:
+  typedef Device device_type;
+  typedef unsigned size_type;
+
+private:
+  enum { block_size = static_cast<unsigned>(sizeof(unsigned)*CHAR_BIT) };
+  enum { block_mask = block_size -1u };
+  enum { block_shift = static_cast<int>(Impl::power_of_two<block_size>::value) };
+
+public:
+  ConstBitset()
+    : m_size (0)
+  {}
+
+  ConstBitset(Bitset<Device> const& rhs)
+    : m_size(rhs.m_size)
+    , m_blocks(rhs.m_blocks)
+  {}
+
+  ConstBitset(ConstBitset<Device> const& rhs)
+    : m_size( rhs.m_size )
+    , m_blocks( rhs.m_blocks )
+  {}
+
+  ConstBitset<Device> & operator = (Bitset<Device> const & rhs)
+  {
+    this->m_size = rhs.m_size;
+    this->m_blocks = rhs.m_blocks;
+
+    return *this;
+  }
+
+  ConstBitset<Device> & operator = (ConstBitset<Device> const & rhs)
+  {
+    this->m_size = rhs.m_size;
+    this->m_blocks = rhs.m_blocks;
+
+    return *this;
+  }
+
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  unsigned size() const
+  {
+    return m_size;
+  }
+
+  unsigned count() const
+  {
+    Impl::BitsetCount< ConstBitset<Device> > f(*this);
+    return f.apply();
+  }
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  bool test( unsigned i ) const
+  {
+    if ( i < m_size ) {
+      const unsigned block = m_blocks[ i >> block_shift ];
+      const unsigned mask = 1u << static_cast<int>( i & block_mask );
+      return block & mask;
+    }
+    return false;
+  }
+
+private:
+
+  unsigned m_size;
+  View< const unsigned *, device_type, MemoryTraits<RandomAccess> > m_blocks;
+
+private:
+  template <typename DDevice>
+  friend class ConstBitset;
+
+  template <typename Bitset>
+  friend struct Impl::BitsetCount;
+
+  template <typename DstDevice, typename SrcDevice>
+  friend void deep_copy( Bitset<DstDevice> & dst, ConstBitset<SrcDevice> const& src);
+
+  template <typename DstDevice, typename SrcDevice>
+  friend void deep_copy( ConstBitset<DstDevice> & dst, ConstBitset<SrcDevice> const& src);
+};
+
+
+template <typename DstDevice, typename SrcDevice>
+void deep_copy( Bitset<DstDevice> & dst, Bitset<SrcDevice> const& src)
+{
+  if (dst.size() != src.size()) {
+    throw std::runtime_error("Error: Cannot deep_copy bitsets of different sizes!");
+  }
+
+  typedef Kokkos::Impl::DeepCopy< typename DstDevice::memory_space, typename SrcDevice::memory_space > raw_deep_copy;
+  raw_deep_copy(dst.m_blocks.ptr_on_device(), src.m_blocks.ptr_on_device(), sizeof(unsigned)*src.m_blocks.size());
+}
+
+template <typename DstDevice, typename SrcDevice>
+void deep_copy( Bitset<DstDevice> & dst, ConstBitset<SrcDevice> const& src)
+{
+  if (dst.size() != src.size()) {
+    throw std::runtime_error("Error: Cannot deep_copy bitsets of different sizes!");
+  }
+
+  typedef Kokkos::Impl::DeepCopy< typename DstDevice::memory_space, typename SrcDevice::memory_space > raw_deep_copy;
+  raw_deep_copy(dst.m_blocks.ptr_on_device(), src.m_blocks.ptr_on_device(), sizeof(unsigned)*src.m_blocks.size());
+}
+
+template <typename DstDevice, typename SrcDevice>
+void deep_copy( ConstBitset<DstDevice> & dst, ConstBitset<SrcDevice> const& src)
+{
+  if (dst.size() != src.size()) {
+    throw std::runtime_error("Error: Cannot deep_copy bitsets of different sizes!");
+  }
+
+  typedef Kokkos::Impl::DeepCopy< typename DstDevice::memory_space, typename SrcDevice::memory_space > raw_deep_copy;
+  raw_deep_copy(dst.m_blocks.ptr_on_device(), src.m_blocks.ptr_on_device(), sizeof(unsigned)*src.m_blocks.size());
+}
+
+} // namespace Kokkos
+
+#endif //KOKKOS_BITSET_HPP
diff --git a/lib/kokkos/containers/src/Kokkos_DualView.hpp b/lib/kokkos/containers/src/Kokkos_DualView.hpp
new file mode 100755
index 0000000000..94d3e9ff1b
--- /dev/null
+++ b/lib/kokkos/containers/src/Kokkos_DualView.hpp
@@ -0,0 +1,678 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                             Kokkos
+//         Manycore Performance-Portable Multidimensional Arrays
+//
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+/// \file Kokkos_DualView.hpp
+/// \brief Declaration and definition of Kokkos::DualView.
+///
+/// This header file declares and defines Kokkos::DualView and its
+/// related nonmember functions.
+
+#ifndef KOKKOS_DUALVIEW_HPP
+#define KOKKOS_DUALVIEW_HPP
+
+#include <Kokkos_Core.hpp>
+#include <impl/Kokkos_Error.hpp>
+
+namespace Kokkos {
+
+/* \class DualView
+ * \brief Container to manage mirroring a Kokkos::View that lives
+ *   in device memory with a Kokkos::View that lives in host memory.
+ *
+ * This class provides capabilities to manage data which exists in two
+ * memory spaces at the same time.  It keeps views of the same layout
+ * on two memory spaces as well as modified flags for both
+ * allocations.  Users are responsible for setting the modified flags
+ * manually if they change the data in either memory space, by calling
+ * the sync() method templated on the device where they modified the
+ * data.  Users may synchronize data by calling the modify() function,
+ * templated on the device towards which they want to synchronize
+ * (i.e., the target of the one-way copy operation).
+ *
+ * The DualView class also provides convenience methods such as
+ * realloc, resize and capacity which call the appropriate methods of
+ * the underlying Kokkos::View objects.
+ *
+ * The four template arguments are the same as those of Kokkos::View.
+ * (Please refer to that class' documentation for a detailed
+ * description.)
+ *
+ *   \tparam DataType The type of the entries stored in the container.
+ *
+ *   \tparam Layout The array's layout in memory.
+ *
+ *   \tparam Device The Kokkos Device type.  If its memory space is
+ *     not the same as the host's memory space, then DualView will
+ *     contain two separate Views: one in device memory, and one in
+ *     host memory.  Otherwise, DualView will only store one View.
+ *
+ *   \tparam MemoryTraits (optional) The user's intended memory access
+ *     behavior.  Please see the documentation of Kokkos::View for
+ *     examples.  The default suffices for most users.
+ */
+template< class DataType ,
+          class Arg1Type = void ,
+          class Arg2Type = void ,
+          class Arg3Type = void>
+class DualView : public ViewTraits< DataType , Arg1Type , Arg2Type, Arg3Type >
+{
+public:
+  //! \name Typedefs for device types and various Kokkos::View specializations.
+  //@{
+  typedef ViewTraits< DataType , Arg1Type , Arg2Type, Arg3Type > traits ;
+
+  //! The Kokkos Host Device type;
+  typedef typename traits::host_mirror_space host_mirror_space ;
+
+  //! The type of a Kokkos::View on the device.
+  typedef View< typename traits::data_type ,
+                typename traits::array_layout ,
+                typename traits::device_type ,
+                typename traits::memory_traits > t_dev ;
+
+  /// \typedef t_host
+  /// \brief The type of a Kokkos::View host mirror of \c t_dev.
+#if defined( CUDA_VERSION ) && ( 6000 <= CUDA_VERSION ) && defined(KOKKOS_USE_CUDA_UVM)
+  typedef t_dev t_host;
+#else
+  typedef typename t_dev::HostMirror t_host ;
+#endif
+
+  //! The type of a const View on the device.
+  //! The type of a Kokkos::View on the device.
+  typedef View< typename traits::const_data_type ,
+                typename traits::array_layout ,
+                typename traits::device_type ,
+                typename traits::memory_traits > t_dev_const ;
+
+  /// \typedef t_host_const
+  /// \brief The type of a const View host mirror of \c t_dev_const.
+#if defined( CUDA_VERSION ) && ( 6000 <= CUDA_VERSION ) && defined(KOKKOS_USE_CUDA_UVM)
+  typedef t_dev_const t_host_const;
+#else
+  typedef typename t_dev_const::HostMirror t_host_const;
+#endif
+
+  //! The type of a const, random-access View on the device.
+  typedef View< typename traits::const_data_type ,
+                typename traits::array_layout ,
+                typename traits::device_type ,
+                MemoryTraits<RandomAccess> > t_dev_const_randomread ;
+
+  /// \typedef t_host_const_randomread
+  /// \brief The type of a const, random-access View host mirror of
+  ///   \c t_dev_const_randomread.
+#if defined( CUDA_VERSION ) && ( 6000 <= CUDA_VERSION ) && defined(KOKKOS_USE_CUDA_UVM)
+  typedef t_dev_const_randomread t_host_const_randomread;
+#else
+  typedef typename t_dev_const_randomread::HostMirror t_host_const_randomread;
+#endif
+
+  //! The type of an unmanaged View on the device.
+  typedef View< typename traits::data_type ,
+                typename traits::array_layout ,
+                typename traits::device_type ,
+                MemoryUnmanaged> t_dev_um;
+
+  //! The type of an unmanaged View host mirror of \c t_dev_um.
+  typedef View< typename t_host::data_type ,
+                typename t_host::array_layout ,
+                typename t_host::device_type ,
+                MemoryUnmanaged> t_host_um;
+
+  //! The type of a const unmanaged View on the device.
+  typedef View< typename traits::const_data_type ,
+                typename traits::array_layout ,
+                typename traits::device_type ,
+                MemoryUnmanaged> t_dev_const_um;
+
+  //! The type of a const unmanaged View host mirror of \c t_dev_const_um.
+  typedef View<typename t_host::const_data_type,
+               typename t_host::array_layout,
+               typename t_host::device_type,
+               MemoryUnmanaged> t_host_const_um;
+
+  //@}
+  //! \name The two View instances.
+  //@{
+
+  t_dev d_view;
+  t_host h_view;
+
+  //@}
+  //! \name Counters to keep track of changes ("modified" flags)
+  //@{
+
+  View<unsigned int,LayoutLeft,host_mirror_space> modified_device;
+  View<unsigned int,LayoutLeft,host_mirror_space> modified_host;
+
+  //@}
+  //! \name Constructors
+  //@{
+
+  /// \brief Empty constructor.
+  ///
+  /// Both device and host View objects are constructed using their
+  /// default constructors.  The "modified" flags are both initialized
+  /// to "unmodified."
+  DualView () :
+    modified_device (View<unsigned int,LayoutLeft,host_mirror_space> ("DualView::modified_device")),
+    modified_host (View<unsigned int,LayoutLeft,host_mirror_space> ("DualView::modified_host"))
+  {}
+
+  /// \brief Constructor that allocates View objects on both host and device.
+  ///
+  /// This constructor works like the analogous constructor of View.
+  /// The first argument is a string label, which is entirely for your
+  /// benefit.  (Different DualView objects may have the same label if
+  /// you like.)  The arguments that follow are the dimensions of the
+  /// View objects.  For example, if the View has three dimensions,
+  /// the first three integer arguments will be nonzero, and you may
+  /// omit the integer arguments that follow.
+  DualView (const std::string& label,
+            const size_t n0 = 0,
+            const size_t n1 = 0,
+            const size_t n2 = 0,
+            const size_t n3 = 0,
+            const size_t n4 = 0,
+            const size_t n5 = 0,
+            const size_t n6 = 0,
+            const size_t n7 = 0)
+    : d_view (label, n0, n1, n2, n3, n4, n5, n6, n7)
+#if defined( CUDA_VERSION ) && ( 6000 <= CUDA_VERSION ) && defined(KOKKOS_USE_CUDA_UVM)
+    , h_view (d_view) // with UVM, host View is _always_ a shallow copy
+#else
+    , h_view (create_mirror_view (d_view)) // without UVM, host View mirrors
+#endif
+    , modified_device (View<unsigned int,LayoutLeft,host_mirror_space> ("DualView::modified_device"))
+    , modified_host (View<unsigned int,LayoutLeft,host_mirror_space> ("DualView::modified_host"))
+  {}
+
+  //! Copy constructor (shallow copy)
+  template<class SS, class LS, class DS, class MS>
+  DualView (const DualView<SS,LS,DS,MS>& src) :
+    d_view (src.d_view),
+    h_view (src.h_view),
+    modified_device (src.modified_device),
+    modified_host (src.modified_host)
+  {}
+
+  /// \brief Create DualView from existing device and host View objects.
+  ///
+  /// This constructor assumes that the device and host View objects
+  /// are synchronized.  You, the caller, are responsible for making
+  /// sure this is the case before calling this constructor.  After
+  /// this constructor returns, you may use DualView's sync() and
+  /// modify() methods to ensure synchronization of the View objects.
+  ///
+  /// \param d_view_ Device View
+  /// \param h_view_ Host View (must have type t_host = t_dev::HostMirror)
+  DualView (const t_dev& d_view_, const t_host& h_view_) :
+    d_view (d_view_),
+    h_view (h_view_),
+    modified_device (View<unsigned int,LayoutLeft,host_mirror_space> ("DualView::modified_device")),
+    modified_host (View<unsigned int,LayoutLeft,host_mirror_space> ("DualView::modified_host"))
+  {
+    Impl::assert_shapes_are_equal (d_view.shape (), h_view.shape ());
+  }
+
+  //@}
+  //! \name Methods for synchronizing, marking as modified, and getting Views.
+  //@{
+
+  /// \brief Return a View on a specific device \c Device.
+  ///
+  /// Please don't be afraid of the if_c expression in the return
+  /// value's type.  That just tells the method what the return type
+  /// should be: t_dev if the \c Device template parameter matches
+  /// this DualView's device type, else t_host.
+  ///
+  /// For example, suppose you create a DualView on Cuda, like this:
+  /// \code
+  /// typedef Kokkos::DualView<float, Kokkos::LayoutRight, Kokkos::Cuda> dual_view_type;
+  /// dual_view_type DV ("my dual view", 100);
+  /// \endcode
+  /// If you want to get the CUDA device View, do this:
+  /// \code
+  /// typename dual_view_type::t_dev cudaView = DV.view<Kokkos::Cuda> ();
+  /// \endcode
+  /// and if you want to get the host mirror of that View, do this:
+  /// \code
+  /// typedef typename Kokkos::HostSpace::execution_space host_device_type;
+  /// typename dual_view_type::t_host hostView = DV.view<host_device_type> ();
+  /// \endcode
+  template< class Device >
+  KOKKOS_INLINE_FUNCTION
+  const typename Impl::if_c<
+    Impl::is_same<typename t_dev::memory_space,
+                          typename Device::memory_space>::value,
+    t_dev,
+    t_host>::type& view () const
+  {
+    return Impl::if_c<
+      Impl::is_same<
+        typename t_dev::memory_space,
+        typename Device::memory_space>::value,
+      t_dev,
+      t_host >::select (d_view , h_view);
+  }
+
+  /// \brief Update data on device or host only if data in the other
+  ///   space has been marked as modified.
+  ///
+  /// If \c Device is the same as this DualView's device type, then
+  /// copy data from host to device.  Otherwise, copy data from device
+  /// to host.  In either case, only copy if the source of the copy
+  /// has been modified.
+  ///
+  /// This is a one-way synchronization only.  If the target of the
+  /// copy has been modified, this operation will discard those
+  /// modifications.  It will also reset both device and host modified
+  /// flags.
+  ///
+  /// \note This method doesn't know on its own whether you modified
+  ///   the data in either View.  You must manually mark modified data
+  ///   as modified, by calling the modify() method with the
+  ///   appropriate template parameter.
+  template<class Device>
+  void sync( const typename Impl::enable_if<
+        ( Impl::is_same< typename traits::data_type , typename traits::non_const_data_type>::value) ||
+        ( Impl::is_same< Device , int>::value)
+        , int >::type& = 0)
+  {
+    const unsigned int dev =
+      Impl::if_c<
+        Impl::is_same<
+          typename t_dev::memory_space,
+          typename Device::memory_space>::value ,
+        unsigned int,
+        unsigned int>::select (1, 0);
+
+    if (dev) { // if Device is the same as DualView's device type
+      if ((modified_host () > 0) && (modified_host () >= modified_device ())) {
+        deep_copy (d_view, h_view);
+        modified_host() = modified_device() = 0;
+      }
+    } else { // hopefully Device is the same as DualView's host type
+      if ((modified_device () > 0) && (modified_device () >= modified_host ())) {
+        deep_copy (h_view, d_view);
+        modified_host() = modified_device() = 0;
+      }
+    }
+  }
+
+  template<class Device>
+  void sync ( const typename Impl::enable_if<
+      ( ! Impl::is_same< typename traits::data_type , typename traits::non_const_data_type>::value ) ||
+      ( Impl::is_same< Device , int>::value)
+      , int >::type& = 0 )
+  {
+    const unsigned int dev =
+      Impl::if_c<
+        Impl::is_same<
+          typename t_dev::memory_space,
+          typename Device::memory_space>::value,
+        unsigned int,
+        unsigned int>::select (1, 0);
+    if (dev) { // if Device is the same as DualView's device type
+      if ((modified_host () > 0) && (modified_host () >= modified_device ())) {
+        Impl::throw_runtime_exception("Calling sync on a DualView with a const datatype.");
+      }
+    } else { // hopefully Device is the same as DualView's host type
+      if ((modified_device () > 0) && (modified_device () >= modified_host ())) {
+        Impl::throw_runtime_exception("Calling sync on a DualView with a const datatype.");
+      }
+    }
+  }
+  /// \brief Mark data as modified on the given device \c Device.
+  ///
+  /// If \c Device is the same as this DualView's device type, then
+  /// mark the device's data as modified.  Otherwise, mark the host's
+  /// data as modified.
+  template<class Device>
+  void modify () {
+    const unsigned int dev =
+      Impl::if_c<
+        Impl::is_same<
+          typename t_dev::memory_space,
+          typename Device::memory_space>::value,
+        unsigned int,
+        unsigned int>::select (1, 0);
+
+    if (dev) { // if Device is the same as DualView's device type
+      // Increment the device's modified count.
+      modified_device () = (modified_device () > modified_host () ?
+                            modified_device () : modified_host ()) + 1;
+    } else { // hopefully Device is the same as DualView's host type
+      // Increment the host's modified count.
+      modified_host () = (modified_device () > modified_host () ?
+                          modified_device () : modified_host ())  + 1;
+    }
+  }
+
+  //@}
+  //! \name Methods for reallocating or resizing the View objects.
+  //@{
+
+  /// \brief Reallocate both View objects.
+  ///
+  /// This discards any existing contents of the objects, and resets
+  /// their modified flags.  It does <i>not</i> copy the old contents
+  /// of either View into the new View objects.
+  void realloc( const size_t n0 = 0 ,
+           const size_t n1 = 0 ,
+           const size_t n2 = 0 ,
+           const size_t n3 = 0 ,
+           const size_t n4 = 0 ,
+           const size_t n5 = 0 ,
+           const size_t n6 = 0 ,
+           const size_t n7 = 0 ) {
+    ::Kokkos::realloc(d_view,n0,n1,n2,n3,n4,n5,n6,n7);
+#if defined( CUDA_VERSION ) && ( 6000 <= CUDA_VERSION ) && defined(KOKKOS_USE_CUDA_UVM)
+     h_view = d_view ;
+#else
+     h_view = create_mirror_view( d_view );
+#endif
+     /* Reset dirty flags */
+     modified_device() = modified_host() = 0;
+  }
+
+  /// \brief Resize both views, copying old contents into new if necessary.
+  ///
+  /// This method only copies the old contents into the new View
+  /// objects for the device which was last marked as modified.
+  void resize( const size_t n0 = 0 ,
+           const size_t n1 = 0 ,
+           const size_t n2 = 0 ,
+           const size_t n3 = 0 ,
+           const size_t n4 = 0 ,
+           const size_t n5 = 0 ,
+           const size_t n6 = 0 ,
+           const size_t n7 = 0 ) {
+   if(modified_device() >= modified_host()) {
+     /* Resize on Device */
+     ::Kokkos::resize(d_view,n0,n1,n2,n3,n4,n5,n6,n7);
+#if defined( CUDA_VERSION ) && ( 6000 <= CUDA_VERSION ) && defined(KOKKOS_USE_CUDA_UVM)
+     h_view = d_view ;
+#else
+     h_view = create_mirror_view( d_view );
+#endif
+
+     /* Mark Device copy as modified */
+     modified_device() = modified_device()+1;
+
+   } else {
+     /* Realloc on Device */
+
+     ::Kokkos::realloc(d_view,n0,n1,n2,n3,n4,n5,n6,n7);
+#if defined( CUDA_VERSION ) && ( 6000 <= CUDA_VERSION ) && defined(KOKKOS_USE_CUDA_UVM)
+     t_host temp_view = d_view ;
+#else
+     t_host temp_view = create_mirror_view( d_view );
+#endif
+
+     /* Remap on Host */
+     Impl::ViewRemap< t_host , t_host >( temp_view , h_view );
+     h_view = temp_view;
+
+     /* Mark Host copy as modified */
+     modified_host() = modified_host()+1;
+   }
+  }
+
+  //@}
+  //! \name Methods for getting capacity, stride, or dimension(s).
+  //@{
+
+  //! The allocation size (same as Kokkos::View::capacity).
+  size_t capacity() const {
+    return d_view.capacity();
+  }
+
+  //! Get stride(s) for each dimension.
+  template< typename iType>
+  void stride(iType* stride_) const {
+    d_view.stride(stride_);
+  }
+
+  /* \brief return size of dimension 0 */
+  size_t dimension_0() const {return d_view.dimension_0();}
+  /* \brief return size of dimension 1 */
+  size_t dimension_1() const {return d_view.dimension_1();}
+  /* \brief return size of dimension 2 */
+  size_t dimension_2() const {return d_view.dimension_2();}
+  /* \brief return size of dimension 3 */
+  size_t dimension_3() const {return d_view.dimension_3();}
+  /* \brief return size of dimension 4 */
+  size_t dimension_4() const {return d_view.dimension_4();}
+  /* \brief return size of dimension 5 */
+  size_t dimension_5() const {return d_view.dimension_5();}
+  /* \brief return size of dimension 6 */
+  size_t dimension_6() const {return d_view.dimension_6();}
+  /* \brief return size of dimension 7 */
+  size_t dimension_7() const {return d_view.dimension_7();}
+
+  //@}
+};
+
+//
+// Partial specializations of Kokkos::subview() for DualView objects.
+//
+
+template< class DstViewType ,
+          class T , class L , class D , class M ,
+          class ArgType0 >
+DstViewType
+subview( const DualView<T,L,D,M> & src ,
+         const ArgType0 & arg0 )
+{
+  DstViewType sub_view;
+  sub_view.d_view = subview<typename DstViewType::t_dev>(src.d_view,arg0);
+  sub_view.h_view = subview<typename DstViewType::t_host>(src.h_view,arg0);
+  sub_view.modified_device = src.modified_device;
+  sub_view.modified_host = src.modified_host;
+  return sub_view;
+}
+
+
+template< class DstViewType ,
+          class T , class L , class D , class M ,
+          class ArgType0 , class ArgType1 >
+DstViewType
+subview( const DualView<T,L,D,M> & src ,
+         const ArgType0 & arg0 ,
+         const ArgType1 & arg1 )
+{
+  DstViewType sub_view;
+  sub_view.d_view = subview<typename DstViewType::t_dev>(src.d_view,arg0,arg1);
+  sub_view.h_view = subview<typename DstViewType::t_host>(src.h_view,arg0,arg1);
+  sub_view.modified_device = src.modified_device;
+  sub_view.modified_host = src.modified_host;
+  return sub_view;
+}
+
+template< class DstViewType ,
+          class T , class L , class D , class M ,
+          class ArgType0 , class ArgType1 , class ArgType2 >
+DstViewType
+subview( const DualView<T,L,D,M> & src ,
+         const ArgType0 & arg0 ,
+         const ArgType1 & arg1 ,
+         const ArgType2 & arg2 )
+{
+  DstViewType sub_view;
+  sub_view.d_view = subview<typename DstViewType::t_dev>(src.d_view,arg0,arg1,arg2);
+  sub_view.h_view = subview<typename DstViewType::t_host>(src.h_view,arg0,arg1,arg2);
+  sub_view.modified_device = src.modified_device;
+  sub_view.modified_host = src.modified_host;
+  return sub_view;
+}
+
+template< class DstViewType ,
+          class T , class L , class D , class M ,
+          class ArgType0 , class ArgType1 , class ArgType2 , class ArgType3 >
+DstViewType
+subview( const DualView<T,L,D,M> & src ,
+         const ArgType0 & arg0 ,
+         const ArgType1 & arg1 ,
+         const ArgType2 & arg2 ,
+         const ArgType3 & arg3 )
+{
+  DstViewType sub_view;
+  sub_view.d_view = subview<typename DstViewType::t_dev>(src.d_view,arg0,arg1,arg2,arg3);
+  sub_view.h_view = subview<typename DstViewType::t_host>(src.h_view,arg0,arg1,arg2,arg3);
+  sub_view.modified_device = src.modified_device;
+  sub_view.modified_host = src.modified_host;
+  return sub_view;
+}
+
+template< class DstViewType ,
+          class T , class L , class D , class M ,
+          class ArgType0 , class ArgType1 , class ArgType2 , class ArgType3 ,
+          class ArgType4 >
+DstViewType
+subview( const DualView<T,L,D,M> & src ,
+         const ArgType0 & arg0 ,
+         const ArgType1 & arg1 ,
+         const ArgType2 & arg2 ,
+         const ArgType3 & arg3 ,
+         const ArgType4 & arg4 )
+{
+  DstViewType sub_view;
+  sub_view.d_view = subview<typename DstViewType::t_dev>(src.d_view,arg0,arg1,arg2,arg3,arg4);
+  sub_view.h_view = subview<typename DstViewType::t_host>(src.h_view,arg0,arg1,arg2,arg3,arg4);
+  sub_view.modified_device = src.modified_device;
+  sub_view.modified_host = src.modified_host;
+  return sub_view;
+}
+
+template< class DstViewType ,
+          class T , class L , class D , class M ,
+          class ArgType0 , class ArgType1 , class ArgType2 , class ArgType3 ,
+          class ArgType4 , class ArgType5 >
+DstViewType
+subview( const DualView<T,L,D,M> & src ,
+         const ArgType0 & arg0 ,
+         const ArgType1 & arg1 ,
+         const ArgType2 & arg2 ,
+         const ArgType3 & arg3 ,
+         const ArgType4 & arg4 ,
+         const ArgType5 & arg5 )
+{
+  DstViewType sub_view;
+  sub_view.d_view = subview<typename DstViewType::t_dev>(src.d_view,arg0,arg1,arg2,arg3,arg4,arg5);
+  sub_view.h_view = subview<typename DstViewType::t_host>(src.h_view,arg0,arg1,arg2,arg3,arg4,arg5);
+  sub_view.modified_device = src.modified_device;
+  sub_view.modified_host = src.modified_host;
+  return sub_view;
+}
+
+template< class DstViewType ,
+          class T , class L , class D , class M ,
+          class ArgType0 , class ArgType1 , class ArgType2 , class ArgType3 ,
+          class ArgType4 , class ArgType5 , class ArgType6 >
+DstViewType
+subview( const DualView<T,L,D,M> & src ,
+         const ArgType0 & arg0 ,
+         const ArgType1 & arg1 ,
+         const ArgType2 & arg2 ,
+         const ArgType3 & arg3 ,
+         const ArgType4 & arg4 ,
+         const ArgType5 & arg5 ,
+         const ArgType6 & arg6 )
+{
+  DstViewType sub_view;
+  sub_view.d_view = subview<typename DstViewType::t_dev>(src.d_view,arg0,arg1,arg2,arg3,arg4,arg5,arg6);
+  sub_view.h_view = subview<typename DstViewType::t_host>(src.h_view,arg0,arg1,arg2,arg3,arg4,arg5,arg6);
+  sub_view.modified_device = src.modified_device;
+  sub_view.modified_host = src.modified_host;
+  return sub_view;
+}
+
+template< class DstViewType ,
+          class T , class L , class D , class M ,
+          class ArgType0 , class ArgType1 , class ArgType2 , class ArgType3 ,
+          class ArgType4 , class ArgType5 , class ArgType6 , class ArgType7 >
+DstViewType
+subview( const DualView<T,L,D,M> & src ,
+         const ArgType0 & arg0 ,
+         const ArgType1 & arg1 ,
+         const ArgType2 & arg2 ,
+         const ArgType3 & arg3 ,
+         const ArgType4 & arg4 ,
+         const ArgType5 & arg5 ,
+         const ArgType6 & arg6 ,
+         const ArgType7 & arg7 )
+{
+  DstViewType sub_view;
+  sub_view.d_view = subview<typename DstViewType::t_dev>(src.d_view,arg0,arg1,arg2,arg3,arg4,arg5,arg6,arg7);
+  sub_view.h_view = subview<typename DstViewType::t_host>(src.h_view,arg0,arg1,arg2,arg3,arg4,arg5,arg6,arg7);
+  sub_view.modified_device = src.modified_device;
+  sub_view.modified_host = src.modified_host;
+  return sub_view;
+}
+
+//
+// Partial specialization of Kokkos::deep_copy() for DualView objects.
+//
+
+template< class DT , class DL , class DD , class DM ,
+          class ST , class SL , class SD , class SM >
+void
+deep_copy (DualView<DT,DL,DD,DM> dst, // trust me, this must not be a reference
+           const DualView<ST,SL,SD,SM>& src )
+{
+  if (src.modified_device () >= src.modified_host ()) {
+    deep_copy (dst.d_view, src.d_view);
+    dst.template modify<typename DualView<DT,DL,DD,DM>::device_type> ();
+  } else {
+    deep_copy (dst.h_view, src.h_view);
+    dst.template modify<typename DualView<DT,DL,DD,DM>::host_mirror_space> ();
+  }
+}
+
+} // namespace Kokkos
+
+#endif
diff --git a/lib/kokkos/containers/src/Kokkos_Functional.hpp b/lib/kokkos/containers/src/Kokkos_Functional.hpp
new file mode 100755
index 0000000000..74c3f7093c
--- /dev/null
+++ b/lib/kokkos/containers/src/Kokkos_Functional.hpp
@@ -0,0 +1,132 @@
+#ifndef KOKKOS_FUNCTIONAL_HPP
+#define KOKKOS_FUNCTIONAL_HPP
+
+#include <Kokkos_Macros.hpp>
+#include <impl/Kokkos_Functional_impl.hpp>
+
+namespace Kokkos {
+
+// These should work for most types
+
+template <typename T>
+struct pod_hash
+{
+  typedef T argument_type;
+  typedef T first_argument_type;
+  typedef uint32_t second_argument_type;
+  typedef uint32_t result_type;
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  uint32_t operator()(T const & t) const
+  { return Impl::MurmurHash3_x86_32( &t, sizeof(T), 0); }
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  uint32_t operator()(T const & t, uint32_t seed) const
+  { return Impl::MurmurHash3_x86_32( &t, sizeof(T), seed); }
+};
+
+template <typename T>
+struct pod_equal_to
+{
+  typedef T first_argument_type;
+  typedef T second_argument_type;
+  typedef bool result_type;
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  bool operator()(T const & a, T const & b) const
+  { return Impl::bitwise_equal(&a,&b); }
+};
+
+template <typename T>
+struct pod_not_equal_to
+{
+  typedef T first_argument_type;
+  typedef T second_argument_type;
+  typedef bool result_type;
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  bool operator()(T const & a, T const & b) const
+  { return !Impl::bitwise_equal(&a,&b); }
+};
+
+template <typename T>
+struct equal_to
+{
+  typedef T first_argument_type;
+  typedef T second_argument_type;
+  typedef bool result_type;
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  bool operator()(T const & a, T const & b) const
+  { return a == b; }
+};
+
+template <typename T>
+struct not_equal_to
+{
+  typedef T first_argument_type;
+  typedef T second_argument_type;
+  typedef bool result_type;
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  bool operator()(T const & a, T const & b) const
+  { return a != b; }
+};
+
+
+template <typename T>
+struct greater
+{
+  typedef T first_argument_type;
+  typedef T second_argument_type;
+  typedef bool result_type;
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  bool operator()(T const & a, T const & b) const
+  { return a > b; }
+};
+
+
+template <typename T>
+struct less
+{
+  typedef T first_argument_type;
+  typedef T second_argument_type;
+  typedef bool result_type;
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  bool operator()(T const & a, T const & b) const
+  { return a < b; }
+};
+
+template <typename T>
+struct greater_equal
+{
+  typedef T first_argument_type;
+  typedef T second_argument_type;
+  typedef bool result_type;
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  bool operator()(T const & a, T const & b) const
+  { return a >= b; }
+};
+
+
+template <typename T>
+struct less_equal
+{
+  typedef T first_argument_type;
+  typedef T second_argument_type;
+  typedef bool result_type;
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  bool operator()(T const & a, T const & b) const
+  { return a <= b; }
+};
+
+} // namespace Kokkos
+
+
+#endif //KOKKOS_FUNCTIONAL_HPP
+
+
diff --git a/lib/kokkos/containers/src/Kokkos_SegmentedView.hpp b/lib/kokkos/containers/src/Kokkos_SegmentedView.hpp
new file mode 100755
index 0000000000..6730757b31
--- /dev/null
+++ b/lib/kokkos/containers/src/Kokkos_SegmentedView.hpp
@@ -0,0 +1,478 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_SEGMENTED_VIEW_HPP_
+#define KOKKOS_SEGMENTED_VIEW_HPP_
+
+#include <Kokkos_Core.hpp>
+#include <impl/Kokkos_Error.hpp>
+#include <cstdio>
+
+namespace Kokkos {
+
+namespace Impl {
+
+template<class DataType, class Arg1Type, class Arg2Type, class Arg3Type>
+struct delete_segmented_view;
+
+template<class MemorySpace>
+inline
+void DeviceSetAllocatableMemorySize(size_t) {}
+
+#if defined( KOKKOS_HAVE_CUDA )
+
+template<>
+inline
+void DeviceSetAllocatableMemorySize<Kokkos::CudaSpace>(size_t size) {
+#ifdef __CUDACC__
+  size_t size_limit;
+  cudaDeviceGetLimit(&size_limit,cudaLimitMallocHeapSize);
+  if(size_limit<size)
+    cudaDeviceSetLimit(cudaLimitMallocHeapSize,2*size);
+  cudaDeviceGetLimit(&size_limit,cudaLimitMallocHeapSize);
+#endif
+}
+
+template<>
+inline
+void DeviceSetAllocatableMemorySize<Kokkos::CudaUVMSpace>(size_t size) {
+#ifdef __CUDACC__
+  size_t size_limit;
+  cudaDeviceGetLimit(&size_limit,cudaLimitMallocHeapSize);
+  if(size_limit<size)
+    cudaDeviceSetLimit(cudaLimitMallocHeapSize,2*size);
+  cudaDeviceGetLimit(&size_limit,cudaLimitMallocHeapSize);
+#endif
+}
+
+#endif /* #if defined( KOKKOS_HAVE_CUDA ) */
+
+}
+
+template< class DataType ,
+          class Arg1Type = void ,
+          class Arg2Type = void ,
+          class Arg3Type = void>
+class SegmentedView : public ViewTraits< DataType , Arg1Type , Arg2Type, Arg3Type >
+{
+public:
+  //! \name Typedefs for device types and various Kokkos::View specializations.
+  //@{
+  typedef ViewTraits< DataType , Arg1Type , Arg2Type, Arg3Type > traits ;
+
+  //! The type of a Kokkos::View on the device.
+  typedef View< typename traits::data_type ,
+                typename traits::array_layout ,
+                typename traits::memory_space ,
+                Kokkos::MemoryUnmanaged > t_dev ;
+
+
+private:
+  Kokkos::View<t_dev*,typename traits::memory_space> segments_;
+
+  Kokkos::View<int,typename traits::memory_space> realloc_lock;
+  Kokkos::View<int,typename traits::memory_space> nsegments_;
+
+  size_t segment_length_;
+  size_t segment_length_m1_;
+  int max_segments_;
+
+  int segment_length_log2;
+
+  // Dimensions, cardinality, capacity, and offset computation for
+  // multidimensional array view of contiguous memory.
+  // Inherits from Impl::Shape
+  typedef Impl::ViewOffset< typename traits::shape_type
+                          , typename traits::array_layout
+                          > offset_map_type ;
+
+  offset_map_type               m_offset_map ;
+
+  typedef View< typename traits::array_intrinsic_type ,
+                typename traits::array_layout ,
+                typename traits::memory_space ,
+                typename traits::memory_traits > array_type ;
+
+  typedef View< typename traits::const_data_type ,
+                typename traits::array_layout ,
+                typename traits::memory_space ,
+                typename traits::memory_traits > const_type ;
+
+  typedef View< typename traits::non_const_data_type ,
+                typename traits::array_layout ,
+                typename traits::memory_space ,
+                typename traits::memory_traits > non_const_type ;
+
+  typedef View< typename traits::non_const_data_type ,
+                typename traits::array_layout ,
+                HostSpace ,
+                void > HostMirror ;
+
+  template< bool Accessible >
+  KOKKOS_INLINE_FUNCTION
+  typename Impl::enable_if< Accessible , typename traits::size_type >::type
+  dimension_0_intern() const { return nsegments_() * segment_length_ ; }
+
+  template< bool Accessible >
+  KOKKOS_INLINE_FUNCTION
+  typename Impl::enable_if< ! Accessible , typename traits::size_type >::type
+  dimension_0_intern() const
+  {
+    // In Host space
+    int n = 0 ;
+#if ! defined( __CUDA_ARCH__ )
+    Impl::DeepCopy< HostSpace , typename traits::memory_space >( & n , nsegments_.ptr_on_device() , sizeof(int) );
+#endif
+
+    return n * segment_length_ ;
+  }
+
+public:
+
+  enum { Rank = traits::rank };
+
+  KOKKOS_INLINE_FUNCTION offset_map_type shape() const { return m_offset_map ; }
+
+  /* \brief return (current) size of dimension 0 */
+  KOKKOS_INLINE_FUNCTION typename traits::size_type dimension_0() const {
+    enum { Accessible = Impl::VerifyExecutionCanAccessMemorySpace<
+             Impl::ActiveExecutionMemorySpace, typename traits::memory_space >::value };
+    int n = SegmentedView::dimension_0_intern< Accessible >();
+    return n ;
+  }
+
+  /* \brief return size of dimension 1 */
+  KOKKOS_INLINE_FUNCTION typename traits::size_type dimension_1() const { return m_offset_map.N1 ; }
+  /* \brief return size of dimension 2 */
+  KOKKOS_INLINE_FUNCTION typename traits::size_type dimension_2() const { return m_offset_map.N2 ; }
+  /* \brief return size of dimension 3 */
+  KOKKOS_INLINE_FUNCTION typename traits::size_type dimension_3() const { return m_offset_map.N3 ; }
+  /* \brief return size of dimension 4 */
+  KOKKOS_INLINE_FUNCTION typename traits::size_type dimension_4() const { return m_offset_map.N4 ; }
+  /* \brief return size of dimension 5 */
+  KOKKOS_INLINE_FUNCTION typename traits::size_type dimension_5() const { return m_offset_map.N5 ; }
+  /* \brief return size of dimension 6 */
+  KOKKOS_INLINE_FUNCTION typename traits::size_type dimension_6() const { return m_offset_map.N6 ; }
+  /* \brief return size of dimension 7 */
+  KOKKOS_INLINE_FUNCTION typename traits::size_type dimension_7() const { return m_offset_map.N7 ; }
+
+  /* \brief return size of dimension 2 */
+  KOKKOS_INLINE_FUNCTION typename traits::size_type size() const {
+    return dimension_0() *
+        m_offset_map.N1 * m_offset_map.N2 * m_offset_map.N3 * m_offset_map.N4 *
+        m_offset_map.N5 * m_offset_map.N6 * m_offset_map.N7 ;
+  }
+
+  template< typename iType >
+  KOKKOS_INLINE_FUNCTION
+  typename traits::size_type dimension( const iType & i ) const {
+    if(i==0)
+      return dimension_0();
+    else
+      return Impl::dimension( m_offset_map , i );
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  typename traits::size_type capacity() {
+    return segments_.dimension_0() *
+        m_offset_map.N1 * m_offset_map.N2 * m_offset_map.N3 * m_offset_map.N4 *
+        m_offset_map.N5 * m_offset_map.N6 * m_offset_map.N7;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  typename traits::size_type get_num_segments() {
+    enum { Accessible = Impl::VerifyExecutionCanAccessMemorySpace<
+             Impl::ActiveExecutionMemorySpace, typename traits::memory_space >::value };
+    int n = SegmentedView::dimension_0_intern< Accessible >();
+    return n/segment_length_ ;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  typename traits::size_type get_max_segments() {
+    return max_segments_;
+  }
+
+  /// \brief Constructor that allocates View objects with an initial length of 0.
+  ///
+  /// This constructor works mostly like the analogous constructor of View.
+  /// The first argument is a string label, which is entirely for your
+  /// benefit.  (Different SegmentedView objects may have the same label if
+  /// you like.)  The second argument 'view_length' is the size of the segments.
+  /// This number must be a power of two. The third argument n0 is the maximum
+  /// value for the first dimension of the segmented view. The maximal allocatable
+  /// number of Segments is thus: (n0+view_length-1)/view_length.
+  /// The arguments that follow are the other dimensions of the (1-7) of the
+  /// View objects.  For example, for a View with 3 runtime dimensions,
+  /// the first 4 integer arguments will be nonzero:
+  /// SegmentedView("Name",32768,10000000,8,4). This allocates a SegmentedView
+  /// with a maximum of 306 segments of dimension (32768,8,4). The logical size of
+  /// the segmented view is (n,8,4) with n between 0 and 10000000.
+  /// You may omit the integer arguments that follow.
+  template< class LabelType >
+  SegmentedView(const LabelType & label ,
+      const size_t view_length ,
+      const size_t n0 ,
+      const size_t n1 = 0 ,
+      const size_t n2 = 0 ,
+      const size_t n3 = 0 ,
+      const size_t n4 = 0 ,
+      const size_t n5 = 0 ,
+      const size_t n6 = 0 ,
+      const size_t n7 = 0
+      ): segment_length_(view_length),segment_length_m1_(view_length-1)
+  {
+    segment_length_log2 = -1;
+    size_t l = segment_length_;
+    while(l>0) {
+      l>>=1;
+      segment_length_log2++;
+    }
+    l = 1<<segment_length_log2;
+    if(l!=segment_length_)
+      Impl::throw_runtime_exception("Kokkos::SegmentedView requires a 'power of 2' segment length");
+
+    max_segments_ = (n0+segment_length_m1_)/segment_length_;
+
+    Impl::DeviceSetAllocatableMemorySize<typename traits::memory_space>(segment_length_*max_segments_*sizeof(typename traits::value_type));
+
+    segments_ = Kokkos::View<t_dev*,typename traits::execution_space>(label , max_segments_);
+    realloc_lock = Kokkos::View<int,typename traits::execution_space>("Lock");
+    nsegments_ = Kokkos::View<int,typename traits::execution_space>("nviews");
+    m_offset_map.assign( n0, n1, n2, n3, n4, n5, n6, n7, n0*n1*n2*n3*n4*n5*n6*n7 );
+
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  SegmentedView(const SegmentedView& src):
+    segments_(src.segments_),
+    realloc_lock (src.realloc_lock),
+    nsegments_ (src.nsegments_),
+    segment_length_(src.segment_length_),
+    segment_length_m1_(src.segment_length_m1_),
+    max_segments_ (src.max_segments_),
+    segment_length_log2(src.segment_length_log2),
+    m_offset_map (src.m_offset_map)
+  {}
+
+  KOKKOS_INLINE_FUNCTION
+  SegmentedView& operator= (const SegmentedView& src) {
+    segments_ = src.segments_;
+    realloc_lock = src.realloc_lock;
+    nsegments_ = src.nsegments_;
+    segment_length_= src.segment_length_;
+    segment_length_m1_= src.segment_length_m1_;
+    max_segments_ = src.max_segments_;
+    segment_length_log2= src.segment_length_log2;
+    m_offset_map = src.m_offset_map;
+    return *this;
+  }
+
+  ~SegmentedView() {
+    if (traits::execution_space::in_parallel()) return;
+    int count = traits::memory_space::count(segments_.ptr_on_device());
+    if(count == 1) {
+      Kokkos::fence();
+      typename Kokkos::View<int,typename traits::execution_space>::HostMirror h_nviews("h_nviews");
+      Kokkos::deep_copy(h_nviews,nsegments_);
+      Kokkos::parallel_for(h_nviews(),Impl::delete_segmented_view<DataType , Arg1Type , Arg2Type, Arg3Type>(*this));
+    }
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  t_dev get_segment(const int& i) const {
+    return segments_[i];
+  }
+
+  template< class MemberType>
+  KOKKOS_INLINE_FUNCTION
+  void grow (MemberType& team_member, const size_t& growSize) const {
+    if (growSize>max_segments_*segment_length_) {
+      printf ("Exceeding maxSize: %lu %lu\n", growSize, max_segments_*segment_length_);
+      return;
+    }
+    if(team_member.team_rank()==0) {
+      bool too_small = growSize > segment_length_ * nsegments_();
+      while(too_small && Kokkos::atomic_compare_exchange(&realloc_lock(),0,1) ) {
+        too_small = growSize > segment_length_ * nsegments_();
+      }
+      if(too_small) {
+        while(too_small) {
+          const size_t alloc_size = segment_length_*m_offset_map.N1*m_offset_map.N2*m_offset_map.N3*
+                              m_offset_map.N4*m_offset_map.N5*m_offset_map.N6*m_offset_map.N7;
+          typename traits::non_const_value_type* const ptr = new typename traits::non_const_value_type[alloc_size];
+
+          segments_(nsegments_()) =
+            t_dev(ptr,segment_length_,m_offset_map.N1,m_offset_map.N2,m_offset_map.N3,m_offset_map.N4,m_offset_map.N5,m_offset_map.N6,m_offset_map.N7);
+          nsegments_()++;
+          too_small = growSize > segment_length_ * nsegments_();
+        }
+        realloc_lock() = 0;
+      }
+    }
+    team_member.team_barrier();
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void grow_non_thread_safe (const size_t& growSize) const {
+    if (growSize>max_segments_*segment_length_) {
+      printf ("Exceeding maxSize: %lu %lu\n", growSize, max_segments_*segment_length_);
+      return;
+    }
+    bool too_small = growSize > segment_length_ * nsegments_();
+    if(too_small) {
+      while(too_small) {
+        const size_t alloc_size = segment_length_*m_offset_map.N1*m_offset_map.N2*m_offset_map.N3*
+                            m_offset_map.N4*m_offset_map.N5*m_offset_map.N6*m_offset_map.N7;
+        typename traits::non_const_value_type* const ptr =
+          new typename traits::non_const_value_type[alloc_size];
+
+        segments_(nsegments_()) =
+          t_dev (ptr, segment_length_, m_offset_map.N1, m_offset_map.N2,
+                 m_offset_map.N3, m_offset_map.N4, m_offset_map.N5,
+                 m_offset_map.N6, m_offset_map.N7);
+        nsegments_()++;
+        too_small = growSize > segment_length_ * nsegments_();
+      }
+    }
+  }
+
+  template< typename iType0 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  typename Impl::ViewEnableArrayOper< typename traits::value_type & , traits, typename traits::array_layout, 1, iType0 >::type
+    operator() ( const iType0 & i0 ) const
+    {
+      return segments_[i0>>segment_length_log2](i0&(segment_length_m1_));
+    }
+
+  template< typename iType0 , typename iType1 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  typename Impl::ViewEnableArrayOper< typename traits::value_type & , traits, typename traits::array_layout, 2,
+               iType0 , iType1>::type
+    operator() ( const iType0 & i0 , const iType1 & i1 ) const
+    {
+      return segments_[i0>>segment_length_log2](i0&(segment_length_m1_),i1);
+    }
+
+  template< typename iType0 , typename iType1 , typename iType2 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  typename Impl::ViewEnableArrayOper< typename traits::value_type & , traits, typename traits::array_layout, 3,
+               iType0 , iType1 , iType2 >::type
+    operator() ( const iType0 & i0 , const iType1 & i1 , const iType2 & i2 ) const
+    {
+      return segments_[i0>>segment_length_log2](i0&(segment_length_m1_),i1,i2);
+    }
+
+  template< typename iType0 , typename iType1 , typename iType2 , typename iType3 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  typename Impl::ViewEnableArrayOper< typename traits::value_type & , traits, typename traits::array_layout, 4,
+               iType0 , iType1 , iType2 , iType3 >::type
+    operator() ( const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 ) const
+    {
+      return segments_[i0>>segment_length_log2](i0&(segment_length_m1_),i1,i2,i3);
+    }
+
+  template< typename iType0 , typename iType1 , typename iType2 , typename iType3 ,
+            typename iType4 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  typename Impl::ViewEnableArrayOper< typename traits::value_type & , traits, typename traits::array_layout, 5,
+               iType0 , iType1 , iType2 , iType3 , iType4 >::type
+    operator() ( const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 ,
+                 const iType4 & i4 ) const
+    {
+      return segments_[i0>>segment_length_log2](i0&(segment_length_m1_),i1,i2,i3,i4);
+    }
+
+  template< typename iType0 , typename iType1 , typename iType2 , typename iType3 ,
+            typename iType4 , typename iType5 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  typename Impl::ViewEnableArrayOper< typename traits::value_type & , traits, typename traits::array_layout, 6,
+               iType0 , iType1 , iType2 , iType3 , iType4 , iType5>::type
+    operator() ( const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 ,
+                 const iType4 & i4 , const iType5 & i5 ) const
+    {
+      return segments_[i0>>segment_length_log2](i0&(segment_length_m1_),i1,i2,i3,i4,i5);
+    }
+
+  template< typename iType0 , typename iType1 , typename iType2 , typename iType3 ,
+            typename iType4 , typename iType5 , typename iType6 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  typename Impl::ViewEnableArrayOper< typename traits::value_type & , traits, typename traits::array_layout, 7,
+               iType0 , iType1 , iType2 , iType3 , iType4 , iType5 , iType6>::type
+    operator() ( const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 ,
+                 const iType4 & i4 , const iType5 & i5 , const iType6 & i6 ) const
+    {
+      return segments_[i0>>segment_length_log2](i0&(segment_length_m1_),i1,i2,i3,i4,i5,i6);
+    }
+
+  template< typename iType0 , typename iType1 , typename iType2 , typename iType3 ,
+            typename iType4 , typename iType5 , typename iType6 , typename iType7 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  typename Impl::ViewEnableArrayOper< typename traits::value_type & , traits, typename traits::array_layout, 8,
+               iType0 , iType1 , iType2 , iType3 , iType4 , iType5 , iType6 , iType7>::type
+    operator() ( const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 ,
+                 const iType4 & i4 , const iType5 & i5 , const iType6 & i6 , const iType7 & i7 ) const
+    {
+      return segments_[i0>>segment_length_log2](i0&(segment_length_m1_),i1,i2,i3,i4,i5,i6,i7);
+    }
+};
+
+namespace Impl {
+template<class DataType, class Arg1Type, class Arg2Type, class Arg3Type>
+struct delete_segmented_view {
+  typedef SegmentedView<DataType , Arg1Type , Arg2Type, Arg3Type> view_type;
+  typedef typename view_type::execution_space device_type;
+
+  view_type view_;
+  delete_segmented_view(view_type view):view_(view) {
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator() (int i) const {
+    delete [] view_.get_segment(i).ptr_on_device();
+  }
+};
+
+}
+}
+
+#endif
diff --git a/lib/kokkos/containers/src/Kokkos_StaticCrsGraph.hpp b/lib/kokkos/containers/src/Kokkos_StaticCrsGraph.hpp
new file mode 100755
index 0000000000..44bd1da32d
--- /dev/null
+++ b/lib/kokkos/containers/src/Kokkos_StaticCrsGraph.hpp
@@ -0,0 +1,225 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                             Kokkos
+//         Manycore Performance-Portable Multidimensional Arrays
+//
+//              Copyright (2012) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_STATICCRSGRAPH_HPP
+#define KOKKOS_STATICCRSGRAPH_HPP
+
+#include <string>
+#include <vector>
+
+#include <Kokkos_Core.hpp>
+
+namespace Kokkos {
+
+/// \class StaticCrsGraph
+/// \brief Compressed row storage array.
+///
+/// \tparam DataType The type of stored entries.  If a StaticCrsGraph is
+///   used as the graph of a sparse matrix, then this is usually an
+///   integer type, the type of the column indices in the sparse
+///   matrix.
+///
+/// \tparam Arg1Type The second template parameter, corresponding
+///   either to the Device type (if there are no more template
+///   parameters) or to the Layout type (if there is at least one more
+///   template parameter).
+///
+/// \tparam Arg2Type The third template parameter, which if provided
+///   corresponds to the Device type.
+///
+/// \tparam SizeType The type of row offsets.  Usually the default
+///   parameter suffices.  However, setting a nondefault value is
+///   necessary in some cases, for example, if you want to have a
+///   sparse matrices with dimensions (and therefore column indices)
+///   that fit in \c int, but want to store more than <tt>INT_MAX</tt>
+///   entries in the sparse matrix.
+///
+/// A row has a range of entries:
+/// <ul>
+/// <li> <tt> row_map[i0] <= entry < row_map[i0+1] </tt> </li>
+/// <li> <tt> 0 <= i1 < row_map[i0+1] - row_map[i0] </tt> </li>
+/// <li> <tt> entries( entry ,            i2 , i3 , ... ); </tt> </li>
+/// <li> <tt> entries( row_map[i0] + i1 , i2 , i3 , ... ); </tt> </li>
+/// </ul>
+template< class DataType,
+          class Arg1Type,
+          class Arg2Type = void,
+          typename SizeType = typename ViewTraits<DataType*, Arg1Type, Arg2Type, void >::size_type>
+class StaticCrsGraph {
+private:
+  typedef ViewTraits<DataType*, Arg1Type, Arg2Type, void> traits;
+
+public:
+  typedef DataType                                            data_type;
+  typedef typename traits::array_layout                       array_layout;
+  typedef typename traits::device_type                        device_type;
+  typedef SizeType                                            size_type;
+
+  typedef StaticCrsGraph< DataType , Arg1Type , Arg2Type , SizeType > staticcrsgraph_type;
+  typedef StaticCrsGraph< DataType , array_layout , typename traits::host_mirror_space , SizeType > HostMirror;
+  typedef View< const size_type* , array_layout, device_type >  row_map_type;
+  typedef View<       DataType*  , array_layout, device_type >  entries_type;
+
+  entries_type entries;
+  row_map_type row_map;
+
+  //! Construct an empty view.
+  StaticCrsGraph () : entries(), row_map() {}
+
+  //! Copy constructor (shallow copy).
+  StaticCrsGraph (const StaticCrsGraph& rhs) : entries (rhs.entries), row_map (rhs.row_map)
+  {}
+
+  template<class EntriesType, class RowMapType>
+  StaticCrsGraph (const EntriesType& entries_,const RowMapType& row_map_) : entries (entries_), row_map (row_map_)
+  {}
+
+  /** \brief  Assign to a view of the rhs array.
+   *          If the old view is the last view
+   *          then allocated memory is deallocated.
+   */
+  StaticCrsGraph& operator= (const StaticCrsGraph& rhs) {
+    entries = rhs.entries;
+    row_map = rhs.row_map;
+    return *this;
+  }
+
+  /**  \brief  Destroy this view of the array.
+   *           If the last view then allocated memory is deallocated.
+   */
+  ~StaticCrsGraph() {}
+
+  size_t numRows() const {
+    return row_map.dimension_0()>0?row_map.dimension_0()-1:0;
+  }
+
+};
+
+//----------------------------------------------------------------------------
+
+template< class StaticCrsGraphType , class InputSizeType >
+typename StaticCrsGraphType::staticcrsgraph_type
+create_staticcrsgraph( const std::string & label ,
+                 const std::vector< InputSizeType > & input );
+
+template< class StaticCrsGraphType , class InputSizeType >
+typename StaticCrsGraphType::staticcrsgraph_type
+create_staticcrsgraph( const std::string & label ,
+                 const std::vector< std::vector< InputSizeType > > & input );
+
+//----------------------------------------------------------------------------
+
+template< class DataType ,
+          class Arg1Type ,
+          class Arg2Type ,
+          typename SizeType >
+typename StaticCrsGraph< DataType , Arg1Type , Arg2Type , SizeType >::HostMirror
+create_mirror_view( const StaticCrsGraph<DataType,Arg1Type,Arg2Type,SizeType > & input );
+
+template< class DataType ,
+          class Arg1Type ,
+          class Arg2Type ,
+          typename SizeType >
+typename StaticCrsGraph< DataType , Arg1Type , Arg2Type , SizeType >::HostMirror
+create_mirror( const StaticCrsGraph<DataType,Arg1Type,Arg2Type,SizeType > & input );
+
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#include <impl/Kokkos_StaticCrsGraph_factory.hpp>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template< class GraphType >
+struct StaticCrsGraphMaximumEntry {
+
+  typedef typename GraphType::device_type device_type ;
+  typedef typename GraphType::data_type value_type ;
+
+  const typename GraphType::entries_type entries ;
+
+  StaticCrsGraphMaximumEntry( const GraphType & graph ) : entries( graph.entries ) {}
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const unsigned i , value_type & update ) const
+    { if ( update < entries(i) ) update = entries(i); }
+
+  KOKKOS_INLINE_FUNCTION
+  void init( value_type & update ) const
+    { update = 0 ; }
+
+  KOKKOS_INLINE_FUNCTION
+  void join( volatile value_type & update ,
+             volatile const value_type & input ) const
+    { if ( update < input ) update = input ; }
+};
+
+}
+
+template< class DataType, class Arg1Type, class Arg2Type, typename SizeType >
+DataType maximum_entry( const StaticCrsGraph< DataType , Arg1Type , Arg2Type , SizeType > & graph )
+{
+  typedef StaticCrsGraph<DataType,Arg1Type,Arg2Type,SizeType> GraphType ;
+  typedef Impl::StaticCrsGraphMaximumEntry< GraphType > FunctorType ;
+
+  DataType result = 0 ;
+  Kokkos::parallel_reduce( graph.entries.dimension_0(),
+                           FunctorType(graph), result );
+  return result ;
+}
+
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #ifndef KOKKOS_CRSARRAY_HPP */
+
diff --git a/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp b/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp
new file mode 100755
index 0000000000..ccf25f53d6
--- /dev/null
+++ b/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp
@@ -0,0 +1,848 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+/// \file Kokkos_UnorderedMap.hpp
+/// \brief Declaration and definition of Kokkos::UnorderedMap.
+///
+/// This header file declares and defines Kokkos::UnorderedMap and its
+/// related nonmember functions.
+
+#ifndef KOKKOS_UNORDERED_MAP_HPP
+#define KOKKOS_UNORDERED_MAP_HPP
+
+#include <Kokkos_Core.hpp>
+#include <Kokkos_Functional.hpp>
+
+#include <Kokkos_Bitset.hpp>
+
+#include <impl/Kokkos_Traits.hpp>
+#include <impl/Kokkos_UnorderedMap_impl.hpp>
+
+
+#include <iostream>
+
+#include <stdint.h>
+#include <stdexcept>
+
+
+namespace Kokkos {
+
+enum { UnorderedMapInvalidIndex = ~0u };
+
+/// \brief First element of the return value of UnorderedMap::insert().
+///
+/// Inserting an element into an UnorderedMap is not guaranteed to
+/// succeed.  There are three possible conditions:
+/// <ol>
+/// <li> <tt>INSERT_FAILED</tt>: The insert failed.  This usually
+///      means that the UnorderedMap ran out of space. </li>
+/// <li> <tt>INSERT_SUCCESS</tt>: The insert succeeded, and the key
+///      did <i>not</i> exist in the table before. </li>
+/// <li> <tt>INSERT_EXISTING</tt>: The insert succeeded, and the key
+///      <i>did</i> exist in the table before.  The new value was
+///      ignored and the old value was left in place. </li>
+/// </ol>
+
+class UnorderedMapInsertResult
+{
+private:
+  enum Status{
+     SUCCESS = 1u << 31
+   , EXISTING = 1u << 30
+   , FREED_EXISTING = 1u << 29
+   , LIST_LENGTH_MASK = ~(SUCCESS | EXISTING | FREED_EXISTING)
+  };
+
+public:
+  /// Did the map successful insert the key/value pair
+  KOKKOS_FORCEINLINE_FUNCTION
+  bool success() const { return (m_status & SUCCESS); }
+
+  /// Was the key already present in the map
+  KOKKOS_FORCEINLINE_FUNCTION
+  bool existing() const { return (m_status & EXISTING); }
+
+  /// Did the map fail to insert the key due to insufficent capacity
+  KOKKOS_FORCEINLINE_FUNCTION
+  bool failed() const { return m_index == UnorderedMapInvalidIndex; }
+
+  /// Did the map lose a race condition to insert a dupulicate key/value pair
+  /// where an index was claimed that needed to be released
+  KOKKOS_FORCEINLINE_FUNCTION
+  bool freed_existing() const { return (m_status & FREED_EXISTING); }
+
+  /// How many iterations through the insert loop did it take before the
+  /// map returned
+  KOKKOS_FORCEINLINE_FUNCTION
+  uint32_t list_position() const { return (m_status & LIST_LENGTH_MASK); }
+
+  /// Index where the key can be found as long as the insert did not fail
+  KOKKOS_FORCEINLINE_FUNCTION
+  uint32_t index() const { return m_index; }
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  UnorderedMapInsertResult()
+    : m_index(UnorderedMapInvalidIndex)
+    , m_status(0)
+  {}
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  void increment_list_position()
+  {
+    m_status += (list_position() < LIST_LENGTH_MASK) ? 1u : 0u;
+  }
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  void set_existing(uint32_t i, bool arg_freed_existing)
+  {
+    m_index = i;
+    m_status = EXISTING | (arg_freed_existing ? FREED_EXISTING : 0u) | list_position();
+  }
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  void set_success(uint32_t i)
+  {
+    m_index = i;
+    m_status = SUCCESS | list_position();
+  }
+
+private:
+  uint32_t m_index;
+  uint32_t m_status;
+};
+
+/// \class UnorderedMap
+/// \brief Thread-safe, performance-portable lookup table.
+///
+/// This class provides a lookup table.  In terms of functionality,
+/// this class compares to std::unordered_map (new in C++11).
+/// "Unordered" means that keys are not stored in any particular
+/// order, unlike (for example) std::map.  "Thread-safe" means that
+/// lookups, insertion, and deletion are safe to call by multiple
+/// threads in parallel.  "Performance-portable" means that parallel
+/// performance of these operations is reasonable, on multiple
+/// hardware platforms.  Platforms on which performance has been
+/// tested include conventional Intel x86 multicore processors, Intel
+/// Xeon Phi ("MIC"), and NVIDIA GPUs.
+///
+/// Parallel performance portability entails design decisions that
+/// might differ from one's expectation for a sequential interface.
+/// This particularly affects insertion of single elements.  In an
+/// interface intended for sequential use, insertion might reallocate
+/// memory if the original allocation did not suffice to hold the new
+/// element.  In this class, insertion does <i>not</i> reallocate
+/// memory.  This means that it might fail.  insert() returns an enum
+/// which indicates whether the insert failed.  There are three
+/// possible conditions:
+/// <ol>
+/// <li> <tt>INSERT_FAILED</tt>: The insert failed.  This usually
+///      means that the UnorderedMap ran out of space. </li>
+/// <li> <tt>INSERT_SUCCESS</tt>: The insert succeeded, and the key
+///      did <i>not</i> exist in the table before. </li>
+/// <li> <tt>INSERT_EXISTING</tt>: The insert succeeded, and the key
+///      <i>did</i> exist in the table before.  The new value was
+///      ignored and the old value was left in place. </li>
+/// </ol>
+///
+/// \tparam Key Type of keys of the lookup table.  If \c const, users
+///   are not allowed to add or remove keys, though they are allowed
+///   to change values.  In that case, the implementation may make
+///   optimizations specific to the <tt>Device</tt>.  For example, if
+///   <tt>Device</tt> is \c Cuda, it may use texture fetches to access
+///   keys.
+///
+/// \tparam Value Type of values stored in the lookup table.  You may use
+///   \c void here, in which case the table will be a set of keys.  If
+///   \c const, users are not allowed to change entries.
+///   In that case, the implementation may make
+///   optimizations specific to the \c Device, such as using texture
+///   fetches to access values.
+///
+/// \tparam Device The Kokkos Device type.
+///
+/// \tparam Hasher Definition of the hash function for instances of
+///   <tt>Key</tt>.  The default will calculate a bitwise hash.
+///
+/// \tparam EqualTo Definition of the equality function for instances of
+///   <tt>Key</tt>.  The default will do a bitwise equality comparison.
+///
+template <   typename Key
+           , typename Value
+           , typename Device = Kokkos::DefaultExecutionSpace
+           , typename Hasher = pod_hash<typename Impl::remove_const<Key>::type>
+           , typename EqualTo = pod_equal_to<typename Impl::remove_const<Key>::type>
+        >
+class UnorderedMap
+{
+private:
+  typedef typename ViewTraits<Key,Device,void,void>::host_mirror_space host_mirror_space ;
+public:
+  //! \name Public types and constants
+  //@{
+
+  //key_types
+  typedef Key declared_key_type;
+  typedef typename Impl::remove_const<declared_key_type>::type key_type;
+  typedef typename Impl::add_const<key_type>::type const_key_type;
+
+  //value_types
+  typedef Value declared_value_type;
+  typedef typename Impl::remove_const<declared_value_type>::type value_type;
+  typedef typename Impl::add_const<value_type>::type const_value_type;
+
+  typedef Device device_type;
+  typedef Hasher hasher_type;
+  typedef EqualTo  equal_to_type;
+  typedef uint32_t size_type;
+
+  //map_types
+  typedef UnorderedMap<declared_key_type,declared_value_type,device_type,hasher_type,equal_to_type> declared_map_type;
+  typedef UnorderedMap<key_type,value_type,device_type,hasher_type,equal_to_type>                   insertable_map_type;
+  typedef UnorderedMap<const_key_type,value_type,device_type,hasher_type,equal_to_type>             modifiable_map_type;
+  typedef UnorderedMap<const_key_type,const_value_type,device_type,hasher_type,equal_to_type>       const_map_type;
+
+  static const bool is_set = Impl::is_same<void,value_type>::value;
+  static const bool has_const_key = Impl::is_same<const_key_type,declared_key_type>::value;
+  static const bool has_const_value = is_set || Impl::is_same<const_value_type,declared_value_type>::value;
+
+  static const bool is_insertable_map = !has_const_key && (is_set || !has_const_value);
+  static const bool is_modifiable_map = has_const_key && !has_const_value;
+  static const bool is_const_map = has_const_key && has_const_value;
+
+
+  typedef UnorderedMapInsertResult insert_result;
+
+  typedef UnorderedMap<Key,Value,host_mirror_space,Hasher,EqualTo> HostMirror;
+
+  typedef Impl::UnorderedMapHistogram<const_map_type> histogram_type;
+
+  //@}
+
+private:
+  enum { invalid_index = ~static_cast<size_type>(0) };
+
+  typedef typename Impl::if_c< is_set, int, declared_value_type>::type impl_value_type;
+
+  typedef typename Impl::if_c<   is_insertable_map
+                               , View< key_type *, device_type>
+                               , View< const key_type *, device_type, MemoryTraits<RandomAccess> >
+                             >::type key_type_view;
+
+  typedef typename Impl::if_c<   is_insertable_map || is_modifiable_map
+                               , View< impl_value_type *, device_type>
+                               , View< const impl_value_type *, device_type, MemoryTraits<RandomAccess> >
+                             >::type value_type_view;
+
+  typedef typename Impl::if_c<   is_insertable_map
+                               , View< size_type *, device_type>
+                               , View< const size_type *, device_type, MemoryTraits<RandomAccess> >
+                             >::type size_type_view;
+
+  typedef typename Impl::if_c<   is_insertable_map
+                               , Bitset< device_type >
+                               , ConstBitset< device_type>
+                             >::type bitset_type;
+
+  enum { modified_idx = 0, erasable_idx = 1, failed_insert_idx = 2 };
+  enum { num_scalars = 3 };
+  typedef View< int[num_scalars], LayoutLeft, device_type> scalars_view;
+
+public:
+  //! \name Public member functions
+  //@{
+
+  UnorderedMap()
+    : m_bounded_insert()
+    , m_hasher()
+    , m_equal_to()
+    , m_size()
+    , m_available_indexes()
+    , m_hash_lists()
+    , m_next_index()
+    , m_keys()
+    , m_values()
+    , m_scalars()
+  {}
+
+  /// \brief Constructor
+  ///
+  /// \param capacity_hint [in] Initial guess of how many unique keys will be inserted into the map
+  /// \param hash [in] Hasher function for \c Key instances.  The
+  ///   default value usually suffices.
+  UnorderedMap(  size_type capacity_hint, hasher_type hasher = hasher_type(), equal_to_type equal_to = equal_to_type() )
+    : m_bounded_insert(true)
+    , m_hasher(hasher)
+    , m_equal_to(equal_to)
+    , m_size()
+    , m_available_indexes(calculate_capacity(capacity_hint))
+    , m_hash_lists(ViewAllocateWithoutInitializing("UnorderedMap hash list"), Impl::find_hash_size(capacity()))
+    , m_next_index(ViewAllocateWithoutInitializing("UnorderedMap next index"), capacity()+1) // +1 so that the *_at functions can always return a valid reference
+    , m_keys("UnorderedMap keys",capacity()+1)
+    , m_values("UnorderedMap values",(is_set? 1 : capacity()+1))
+    , m_scalars("UnorderedMap scalars")
+  {
+    if (!is_insertable_map) {
+      throw std::runtime_error("Cannot construct a non-insertable (i.e. const key_type) unordered_map");
+    }
+
+    Kokkos::deep_copy(m_hash_lists, invalid_index);
+    Kokkos::deep_copy(m_next_index, invalid_index);
+  }
+
+  void reset_failed_insert_flag()
+  {
+    reset_flag(failed_insert_idx);
+  }
+
+  histogram_type get_histogram()
+  {
+    return histogram_type(*this);
+  }
+
+  //! Clear all entries in the table.
+  void clear()
+  {
+    m_bounded_insert = true;
+
+    if (capacity() == 0) return;
+
+    m_available_indexes.clear();
+
+    Kokkos::deep_copy(m_hash_lists, invalid_index);
+    Kokkos::deep_copy(m_next_index, invalid_index);
+    {
+      const key_type tmp = key_type();
+      Kokkos::deep_copy(m_keys,tmp);
+    }
+    if (is_set){
+      const impl_value_type tmp = impl_value_type();
+      Kokkos::deep_copy(m_values,tmp);
+    }
+    {
+      Kokkos::deep_copy(m_scalars, 0);
+    }
+  }
+
+  /// \brief Change the capacity of the the map
+  ///
+  /// If there are no failed inserts the current size of the map will
+  /// be used as a lower bound for the input capacity.
+  /// If the map is not empty and does not have failed inserts
+  /// and the capacity changes then the current data is copied
+  /// into the resized / rehashed map.
+  ///
+  /// This is <i>not</i> a device function; it may <i>not</i> be
+  /// called in a parallel kernel.
+  bool rehash(size_type requested_capacity = 0)
+  {
+    const bool bounded_insert = (capacity() == 0) || (size() == 0u);
+    return rehash(requested_capacity, bounded_insert );
+  }
+
+  bool rehash(size_type requested_capacity, bool bounded_insert)
+  {
+    if(!is_insertable_map) return false;
+
+    const size_type curr_size = size();
+    requested_capacity = (requested_capacity < curr_size) ? curr_size : requested_capacity;
+
+    insertable_map_type tmp(requested_capacity, m_hasher, m_equal_to);
+
+    if (curr_size) {
+      tmp.m_bounded_insert = false;
+      Impl::UnorderedMapRehash<insertable_map_type> f(tmp,*this);
+      f.apply();
+    }
+    tmp.m_bounded_insert = bounded_insert;
+
+    *this = tmp;
+
+    return true;
+  }
+
+  /// \brief The number of entries in the table.
+  ///
+  /// This method has undefined behavior when erasable() is true.
+  ///
+  /// Note that this is not a device function; it cannot be called in
+  /// a parallel kernel.  The value is not stored as a variable; it
+  /// must be computed.
+  size_type size() const
+  {
+    if( capacity() == 0u ) return 0u;
+    if (modified()) {
+      m_size = m_available_indexes.count();
+      reset_flag(modified_idx);
+    }
+    return m_size;
+  }
+
+  /// \brief The current number of failed insert() calls.
+  ///
+  /// This is <i>not</i> a device function; it may <i>not</i> be
+  /// called in a parallel kernel.  The value is not stored as a
+  /// variable; it must be computed.
+  bool failed_insert() const
+  {
+    return get_flag(failed_insert_idx);
+  }
+
+  bool erasable() const
+  {
+    return is_insertable_map ? get_flag(erasable_idx) : false;
+  }
+
+  bool begin_erase()
+  {
+    bool result = !erasable();
+    if (is_insertable_map && result) {
+      device_type::fence();
+      set_flag(erasable_idx);
+      device_type::fence();
+    }
+    return result;
+  }
+
+  bool end_erase()
+  {
+    bool result = erasable();
+    if (is_insertable_map && result) {
+      device_type::fence();
+      Impl::UnorderedMapErase<declared_map_type> f(*this);
+      f.apply();
+      device_type::fence();
+      reset_flag(erasable_idx);
+    }
+    return result;
+  }
+
+  /// \brief The maximum number of entries that the table can hold.
+  ///
+  /// This <i>is</i> a device function; it may be called in a parallel
+  /// kernel.
+  KOKKOS_FORCEINLINE_FUNCTION
+  size_type capacity() const
+  { return m_available_indexes.size(); }
+
+  /// \brief The number of hash table "buckets."
+  ///
+  /// This is different than the number of entries that the table can
+  /// hold.  Each key hashes to an index in [0, hash_capacity() - 1].
+  /// That index can hold zero or more entries.  This class decides
+  /// what hash_capacity() should be, given the user's upper bound on
+  /// the number of entries the table must be able to hold.
+  ///
+  /// This <i>is</i> a device function; it may be called in a parallel
+  /// kernel.
+  KOKKOS_INLINE_FUNCTION
+  size_type hash_capacity() const
+  { return m_hash_lists.size(); }
+
+  //---------------------------------------------------------------------------
+  //---------------------------------------------------------------------------
+
+
+  /// This <i>is</i> a device function; it may be called in a parallel
+  /// kernel.  As discussed in the class documentation, it need not
+  /// succeed.  The return value tells you if it did.
+  ///
+  /// \param k [in] The key to attempt to insert.
+  /// \param v [in] The corresponding value to attempt to insert.  If
+  ///   using this class as a set (with Value = void), then you need not
+  ///   provide this value.
+  KOKKOS_INLINE_FUNCTION
+  insert_result insert(key_type const& k, impl_value_type const&v = impl_value_type()) const
+  {
+    insert_result result;
+
+    if ( !is_insertable_map || capacity() == 0u || m_scalars((int)erasable_idx) ) {
+      return result;
+    }
+
+    if ( !m_scalars((int)modified_idx) ) {
+      m_scalars((int)modified_idx) = true;
+    }
+
+    int volatile & failed_insert_ref = m_scalars((int)failed_insert_idx) ;
+
+    const size_type hash_value = m_hasher(k);
+    const size_type hash_list = hash_value % m_hash_lists.size();
+
+    size_type * curr_ptr   = & m_hash_lists[ hash_list ];
+    size_type new_index    = invalid_index ;
+
+    // Force integer multiply to long
+    size_type index_hint = static_cast<size_type>( (static_cast<double>(hash_list) * capacity()) / m_hash_lists.size());
+
+    size_type find_attempts = 0;
+
+    enum { bounded_find_attempts = 32u };
+    const size_type max_attempts = (m_bounded_insert && (bounded_find_attempts < m_available_indexes.max_hint()) ) ?
+                                    bounded_find_attempts :
+                                    m_available_indexes.max_hint();
+
+    bool not_done = true ;
+
+#if defined( __MIC__ )
+      #pragma noprefetch
+#endif
+    while ( not_done ) {
+
+      // Continue searching the unordered list for this key,
+      // list will only be appended during insert phase.
+      // Need volatile_load as other threads may be appending.
+      size_type curr = volatile_load(curr_ptr);
+
+      KOKKOS_NONTEMPORAL_PREFETCH_LOAD(&m_keys[curr != invalid_index ? curr : 0]);
+#if defined( __MIC__ )
+      #pragma noprefetch
+#endif
+      while ( curr != invalid_index && ! m_equal_to( volatile_load(&m_keys[curr]), k) ) {
+        result.increment_list_position();
+        index_hint = curr;
+        curr_ptr = &m_next_index[curr];
+        curr = volatile_load(curr_ptr);
+        KOKKOS_NONTEMPORAL_PREFETCH_LOAD(&m_keys[curr != invalid_index ? curr : 0]);
+      }
+
+      //------------------------------------------------------------
+      // If key already present then return that index.
+      if ( curr != invalid_index ) {
+
+        const bool free_existing = new_index != invalid_index;
+        if ( free_existing ) {
+          // Previously claimed an unused entry that was not inserted.
+          // Release this unused entry immediately.
+          if (!m_available_indexes.reset(new_index) ) {
+            printf("Unable to free existing\n");
+          }
+
+        }
+
+        result.set_existing(curr, free_existing);
+        not_done = false ;
+      }
+      //------------------------------------------------------------
+      // Key is not currently in the map.
+      // If the thread has claimed an entry try to insert now.
+      else {
+
+        //------------------------------------------------------------
+        // If have not already claimed an unused entry then do so now.
+        if (new_index == invalid_index) {
+
+          bool found = false;
+          // use the hash_list as the flag for the search direction
+          Kokkos::tie(found, index_hint) = m_available_indexes.find_any_unset_near( index_hint, hash_list );
+
+          // found and index and this thread set it
+          if ( !found && ++find_attempts >= max_attempts ) {
+            failed_insert_ref = true;
+            not_done = false ;
+          }
+          else if (m_available_indexes.set(index_hint) ) {
+            new_index = index_hint;
+            // Set key and value
+            KOKKOS_NONTEMPORAL_PREFETCH_STORE(&m_keys[new_index]);
+            m_keys[new_index] = k ;
+
+            if (!is_set) {
+              KOKKOS_NONTEMPORAL_PREFETCH_STORE(&m_values[new_index]);
+              m_values[new_index] = v ;
+            }
+
+            // Do not proceed until key and value are updated in global memory
+            memory_fence();
+          }
+        }
+        else if (failed_insert_ref) {
+          not_done = false;
+        }
+
+        // Attempt to append claimed entry into the list.
+        // Another thread may also be trying to append the same list so protect with atomic.
+        if ( new_index != invalid_index &&
+             curr ==  atomic_compare_exchange(curr_ptr, static_cast<size_type>(invalid_index), new_index) ) {
+          // Succeeded in appending
+          result.set_success(new_index);
+          not_done = false ;
+        }
+      }
+    } // while ( not_done )
+
+    return result ;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  bool erase(key_type const& k) const
+  {
+    bool result = false;
+
+    if(is_insertable_map && 0u < capacity() && m_scalars((int)erasable_idx)) {
+
+      if ( ! m_scalars((int)modified_idx) ) {
+        m_scalars((int)modified_idx) = true;
+      }
+
+      size_type index = find(k);
+      if (valid_at(index)) {
+        m_available_indexes.reset(index);
+        result = true;
+      }
+    }
+
+    return result;
+  }
+
+  /// \brief Find the given key \c k, if it exists in the table.
+  ///
+  /// \return If the key exists in the table, the index of the
+  ///   value corresponding to that key; otherwise, an invalid index.
+  ///
+  /// This <i>is</i> a device function; it may be called in a parallel
+  /// kernel.
+  KOKKOS_INLINE_FUNCTION
+  size_type find( const key_type & k) const
+  {
+    size_type curr = 0u < capacity() ? m_hash_lists( m_hasher(k) % m_hash_lists.size() ) : invalid_index ;
+
+    KOKKOS_NONTEMPORAL_PREFETCH_LOAD(&m_keys[curr != invalid_index ? curr : 0]);
+    while (curr != invalid_index && !m_equal_to( m_keys[curr], k) ) {
+      KOKKOS_NONTEMPORAL_PREFETCH_LOAD(&m_keys[curr != invalid_index ? curr : 0]);
+      curr = m_next_index[curr];
+    }
+
+    return curr;
+  }
+
+  /// \brief Does the key exist in the map
+  ///
+  /// This <i>is</i> a device function; it may be called in a parallel
+  /// kernel.
+  KOKKOS_INLINE_FUNCTION
+  bool exists( const key_type & k) const
+  {
+    return valid_at(find(k));
+  }
+
+
+  /// \brief Get the value with \c i as its direct index.
+  ///
+  /// \param i [in] Index directly into the array of entries.
+  ///
+  /// This <i>is</i> a device function; it may be called in a parallel
+  /// kernel.
+  ///
+  /// 'const value_type' via Cuda texture fetch must return by value.
+  KOKKOS_FORCEINLINE_FUNCTION
+  typename Impl::if_c< (is_set || has_const_value), impl_value_type, impl_value_type &>::type
+  value_at(size_type i) const
+  {
+    return m_values[ is_set ? 0 : (i < capacity() ? i : capacity()) ];
+  }
+
+  /// \brief Get the key with \c i as its direct index.
+  ///
+  /// \param i [in] Index directly into the array of entries.
+  ///
+  /// This <i>is</i> a device function; it may be called in a parallel
+  /// kernel.
+  KOKKOS_FORCEINLINE_FUNCTION
+  key_type key_at(size_type i) const
+  {
+    return m_keys[ i < capacity() ? i : capacity() ];
+  }
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  bool valid_at(size_type i) const
+  {
+    return m_available_indexes.test(i);
+  }
+
+  template <typename SKey, typename SValue>
+  UnorderedMap( UnorderedMap<SKey,SValue,Device,Hasher,EqualTo> const& src,
+                typename Impl::enable_if< Impl::UnorderedMapCanAssign<declared_key_type,declared_value_type,SKey,SValue>::value,int>::type = 0
+              )
+    : m_bounded_insert(src.m_bounded_insert)
+    , m_hasher(src.m_hasher)
+    , m_equal_to(src.m_equal_to)
+    , m_size(src.m_size)
+    , m_available_indexes(src.m_available_indexes)
+    , m_hash_lists(src.m_hash_lists)
+    , m_next_index(src.m_next_index)
+    , m_keys(src.m_keys)
+    , m_values(src.m_values)
+    , m_scalars(src.m_scalars)
+  {}
+
+
+  template <typename SKey, typename SValue>
+  typename Impl::enable_if< Impl::UnorderedMapCanAssign<declared_key_type,declared_value_type,SKey,SValue>::value
+                           ,declared_map_type & >::type
+  operator=( UnorderedMap<SKey,SValue,Device,Hasher,EqualTo> const& src)
+  {
+    m_bounded_insert = src.m_bounded_insert;
+    m_hasher = src.m_hasher;
+    m_equal_to = src.m_equal_to;
+    m_size = src.m_size;
+    m_available_indexes = src.m_available_indexes;
+    m_hash_lists = src.m_hash_lists;
+    m_next_index = src.m_next_index;
+    m_keys = src.m_keys;
+    m_values = src.m_values;
+    m_scalars = src.m_scalars;
+    return *this;
+  }
+
+  template <typename SKey, typename SValue, typename SDevice>
+  typename Impl::enable_if< Impl::is_same< typename Impl::remove_const<SKey>::type, key_type>::value &&
+                            Impl::is_same< typename Impl::remove_const<SValue>::type, value_type>::value
+                          >::type
+  create_copy_view( UnorderedMap<SKey, SValue, SDevice, Hasher,EqualTo> const& src)
+  {
+    if (m_hash_lists.ptr_on_device() != src.m_hash_lists.ptr_on_device()) {
+
+      insertable_map_type tmp;
+
+      tmp.m_bounded_insert = src.m_bounded_insert;
+      tmp.m_hasher = src.m_hasher;
+      tmp.m_equal_to = src.m_equal_to;
+      tmp.m_size = src.size();
+      tmp.m_available_indexes = bitset_type( src.capacity() );
+      tmp.m_hash_lists        = size_type_view( ViewAllocateWithoutInitializing("UnorderedMap hash list"), src.m_hash_lists.size() );
+      tmp.m_next_index        = size_type_view( ViewAllocateWithoutInitializing("UnorderedMap next index"), src.m_next_index.size() );
+      tmp.m_keys              = key_type_view( ViewAllocateWithoutInitializing("UnorderedMap keys"), src.m_keys.size() );
+      tmp.m_values            = value_type_view( ViewAllocateWithoutInitializing("UnorderedMap values"), src.m_values.size() );
+      tmp.m_scalars           = scalars_view("UnorderedMap scalars");
+
+      Kokkos::deep_copy(tmp.m_available_indexes, src.m_available_indexes);
+
+      typedef Kokkos::Impl::DeepCopy< typename device_type::memory_space, typename SDevice::memory_space > raw_deep_copy;
+
+      raw_deep_copy(tmp.m_hash_lists.ptr_on_device(), src.m_hash_lists.ptr_on_device(), sizeof(size_type)*src.m_hash_lists.size());
+      raw_deep_copy(tmp.m_next_index.ptr_on_device(), src.m_next_index.ptr_on_device(), sizeof(size_type)*src.m_next_index.size());
+      raw_deep_copy(tmp.m_keys.ptr_on_device(), src.m_keys.ptr_on_device(), sizeof(key_type)*src.m_keys.size());
+      if (!is_set) {
+        raw_deep_copy(tmp.m_values.ptr_on_device(), src.m_values.ptr_on_device(), sizeof(impl_value_type)*src.m_values.size());
+      }
+      raw_deep_copy(tmp.m_scalars.ptr_on_device(), src.m_scalars.ptr_on_device(), sizeof(int)*num_scalars );
+
+      *this = tmp;
+    }
+  }
+
+  //@}
+private: // private member functions
+
+  bool modified() const
+  {
+    return get_flag(modified_idx);
+  }
+
+  void set_flag(int flag) const
+  {
+    typedef Kokkos::Impl::DeepCopy< typename device_type::memory_space, Kokkos::HostSpace > raw_deep_copy;
+    const int true_ = true;
+    raw_deep_copy(m_scalars.ptr_on_device() + flag, &true_, sizeof(int));
+  }
+
+  void reset_flag(int flag) const
+  {
+    typedef Kokkos::Impl::DeepCopy< typename device_type::memory_space, Kokkos::HostSpace > raw_deep_copy;
+    const int false_ = false;
+    raw_deep_copy(m_scalars.ptr_on_device() + flag, &false_, sizeof(int));
+  }
+
+  bool get_flag(int flag) const
+  {
+    typedef Kokkos::Impl::DeepCopy< Kokkos::HostSpace, typename device_type::memory_space > raw_deep_copy;
+    int result = false;
+    raw_deep_copy(&result, m_scalars.ptr_on_device() + flag, sizeof(int));
+    return result;
+  }
+
+  static uint32_t calculate_capacity(uint32_t capacity_hint)
+  {
+    // increase by 16% and round to nears multiple of 128
+    return capacity_hint ? ((static_cast<uint32_t>(7ull*capacity_hint/6u) + 127u)/128u)*128u : 128u;
+  }
+
+private: // private members
+  bool              m_bounded_insert;
+  hasher_type       m_hasher;
+  equal_to_type     m_equal_to;
+  mutable size_type m_size;
+  bitset_type       m_available_indexes;
+  size_type_view    m_hash_lists;
+  size_type_view    m_next_index;
+  key_type_view     m_keys;
+  value_type_view   m_values;
+  scalars_view      m_scalars;
+
+  template <typename KKey, typename VValue, typename DDevice, typename HHash, typename EEqualTo>
+  friend class UnorderedMap;
+
+  template <typename UMap>
+  friend struct Impl::UnorderedMapErase;
+
+  template <typename UMap>
+  friend struct Impl::UnorderedMapHistogram;
+
+  template <typename UMap>
+  friend struct Impl::UnorderedMapPrint;
+};
+
+// Specialization of deep_copy for two UnorderedMap objects.
+template <  typename DKey, typename DT, typename DDevice
+          , typename SKey, typename ST, typename SDevice
+          , typename Hasher, typename EqualTo >
+inline void deep_copy(         UnorderedMap<DKey, DT, DDevice, Hasher, EqualTo> & dst
+                       , const UnorderedMap<SKey, ST, SDevice, Hasher, EqualTo> & src )
+{
+  dst.create_copy_view(src);
+}
+
+
+} // namespace Kokkos
+
+#endif //KOKKOS_UNORDERED_MAP_HPP
diff --git a/lib/kokkos/containers/src/Kokkos_Vector.hpp b/lib/kokkos/containers/src/Kokkos_Vector.hpp
new file mode 100755
index 0000000000..ded6512e62
--- /dev/null
+++ b/lib/kokkos/containers/src/Kokkos_Vector.hpp
@@ -0,0 +1,282 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                             Kokkos
+//         Manycore Performance-Portable Multidimensional Arrays
+//
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_VECTOR_HPP
+#define KOKKOS_VECTOR_HPP
+
+#include <Kokkos_Core_fwd.hpp>
+#include <Kokkos_DualView.hpp>
+
+/* Drop in replacement for std::vector based on Kokkos::DualView
+ * Most functions only work on the host (it will not compile if called from device kernel)
+ *
+ */
+  namespace Kokkos {
+
+template <typename Scalar, class Device = Kokkos::DefaultExecutionSpace >
+class vector : public DualView<Scalar*,LayoutLeft,Device> {
+public:
+  typedef Device device_type;
+  typedef Scalar value_type;
+  typedef Scalar* pointer;
+  typedef const Scalar* const_pointer;
+  typedef Scalar* reference;
+  typedef const Scalar* const_reference;
+  typedef Scalar* iterator;
+  typedef const Scalar* const_iterator;
+
+private:
+  size_t _size;
+  typedef size_t size_type;
+  float _extra_storage;
+  typedef DualView<Scalar*,LayoutLeft,Device> DV;
+
+
+public:
+  inline Scalar& operator() (int i) const {return DV::h_view(i);};
+  inline Scalar& operator[] (int i) const {return DV::h_view(i);};
+
+
+  /* Member functions which behave like std::vector functions */
+
+  vector():DV() {
+    _size = 0;
+    _extra_storage = 1.1;
+    DV::modified_host = 1;
+  };
+
+
+  vector(int n, Scalar val=Scalar()):DualView<Scalar*,LayoutLeft,Device>("Vector",size_t(n*(1.1))) {
+    _size = n;
+    _extra_storage = 1.1;
+    DV::modified_host = 1;
+
+    assign(n,val);
+  }
+
+
+  void resize(size_t n) {
+    if(n>=capacity())
+      DV::resize(size_t (n*_extra_storage));
+    _size = n;
+  }
+
+  void resize(size_t n, const Scalar& val) {
+    assign(n,val);
+  }
+
+  void assign (size_t n, const Scalar& val) {
+
+    /* Resize if necessary (behavour of std:vector) */
+
+    if(n>capacity())
+      DV::resize(size_t (n*_extra_storage));
+    _size = n;
+
+          /* Assign value either on host or on device */
+
+    if( DV::modified_host >= DV::modified_device ) {
+      set_functor_host f(DV::h_view,val);
+      parallel_for(n,f);
+      DV::t_host::device_type::fence();
+      DV::modified_host++;
+    } else {
+      set_functor f(DV::d_view,val);
+      parallel_for(n,f);
+      DV::t_dev::device_type::fence();
+      DV::modified_device++;
+    }
+  }
+
+  void reserve(size_t n) {
+    DV::resize(size_t (n*_extra_storage));
+  }
+
+  void push_back(Scalar val) {
+    DV::modified_host++;
+    if(_size == capacity()) {
+      size_t new_size = _size*_extra_storage;
+      if(new_size == _size) new_size++;
+      DV::resize(new_size);
+    }
+
+    DV::h_view(_size) = val;
+    _size++;
+
+  };
+
+  void pop_back() {
+    _size--;
+  };
+
+  void clear() {
+    _size = 0;
+  }
+
+  size_type size() const {return _size;};
+  size_type max_size() const {return 2000000000;}
+  size_type capacity() const {return DV::capacity();};
+  bool empty() const {return _size==0;};
+
+  iterator begin() const {return &DV::h_view(0);};
+
+  iterator end() const {return &DV::h_view(_size);};
+
+
+  /* std::algorithms wich work originally with iterators, here they are implemented as member functions */
+
+  size_t
+  lower_bound (const size_t& start,
+               const size_t& theEnd,
+               const Scalar& comp_val) const
+  {
+    int lower = start; // FIXME (mfh 24 Apr 2014) narrowing conversion
+    int upper = _size > theEnd? theEnd : _size-1; // FIXME (mfh 24 Apr 2014) narrowing conversion
+    if (upper <= lower) {
+      return theEnd;
+    }
+
+    Scalar lower_val = DV::h_view(lower);
+    Scalar upper_val = DV::h_view(upper);
+    size_t idx = (upper+lower)/2;
+    Scalar val = DV::h_view(idx);
+    if(val>upper_val) return upper;
+    if(val<lower_val) return start;
+
+    while(upper>lower) {
+      if(comp_val>val) {
+        lower = ++idx;
+      } else {
+        upper = idx;
+      }
+      idx = (upper+lower)/2;
+      val = DV::h_view(idx);
+    }
+    return idx;
+  }
+
+  bool is_sorted() {
+    for(int i=0;i<_size-1;i++) {
+      if(DV::h_view(i)>DV::h_view(i+1)) return false;
+    }
+    return true;
+  }
+
+  iterator find(Scalar val) const {
+    if(_size == 0) return end();
+
+    int upper,lower,current;
+    current = _size/2;
+    upper = _size-1;
+    lower = 0;
+
+    if((val<DV::h_view(0)) || (val>DV::h_view(_size-1)) ) return end();
+
+    while(upper>lower)
+    {
+      if(val>DV::h_view(current)) lower = current+1;
+      else upper = current;
+      current = (upper+lower)/2;
+    }
+
+    if(val==DV::h_view(current)) return &DV::h_view(current);
+    else return end();
+  }
+
+  /* Additional functions for data management */
+
+  void device_to_host(){
+    deep_copy(DV::h_view,DV::d_view);
+  }
+  void host_to_device() const {
+    deep_copy(DV::d_view,DV::h_view);
+  }
+
+  void on_host() {
+    DV::modified_host = DV::modified_device + 1;
+  }
+  void on_device() {
+    DV::modified_device = DV::modified_host + 1;
+  }
+
+  void set_overallocation(float extra) {
+    _extra_storage = 1.0 + extra;
+  }
+
+
+public:
+  struct set_functor {
+    typedef typename DV::t_dev::device_type device_type;
+    typename DV::t_dev _data;
+    Scalar _val;
+
+    set_functor(typename DV::t_dev data, Scalar val) :
+      _data(data),_val(val) {}
+
+    KOKKOS_INLINE_FUNCTION
+    void operator() (const int &i) const {
+      _data(i) = _val;
+    }
+  };
+
+  struct set_functor_host {
+    typedef typename DV::t_host::device_type device_type;
+    typename DV::t_host _data;
+    Scalar _val;
+
+    set_functor_host(typename DV::t_host data, Scalar val) :
+      _data(data),_val(val) {}
+
+    KOKKOS_INLINE_FUNCTION
+    void operator() (const int &i) const {
+      _data(i) = _val;
+    }
+  };
+
+};
+
+
+}
+#endif
diff --git a/lib/kokkos/containers/src/impl/Kokkos_Bitset_impl.hpp b/lib/kokkos/containers/src/impl/Kokkos_Bitset_impl.hpp
new file mode 100755
index 0000000000..dde5bffdfd
--- /dev/null
+++ b/lib/kokkos/containers/src/impl/Kokkos_Bitset_impl.hpp
@@ -0,0 +1,173 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_BITSET_IMPL_HPP
+#define KOKKOS_BITSET_IMPL_HPP
+
+#include <Kokkos_Macros.hpp>
+#include <stdint.h>
+
+#include <cstdio>
+#include <climits>
+#include <iostream>
+#include <iomanip>
+
+namespace Kokkos { namespace Impl {
+
+KOKKOS_FORCEINLINE_FUNCTION
+unsigned rotate_right(unsigned i, int r)
+{
+  enum { size = static_cast<int>(sizeof(unsigned)*CHAR_BIT) };
+  return r ? ((i >> r) | (i << (size-r))) : i ;
+}
+
+KOKKOS_FORCEINLINE_FUNCTION
+int bit_scan_forward(unsigned i)
+{
+#if defined( __CUDA_ARCH__ )
+  return __ffs(i) - 1;
+#elif defined( __GNUC__ ) || defined( __GNUG__ )
+  return __builtin_ffs(i) - 1;
+#elif defined( __INTEL_COMPILER )
+  return _bit_scan_forward(i);
+#else
+
+  unsigned t = 1u;
+  int r = 0;
+  while (i && (i & t == 0))
+  {
+    t = t << 1;
+    ++r;
+  }
+  return r;
+#endif
+}
+
+
+KOKKOS_FORCEINLINE_FUNCTION
+int bit_scan_reverse(unsigned i)
+{
+  enum { shift = static_cast<int>(sizeof(unsigned)*CHAR_BIT - 1) };
+#if defined( __CUDA_ARCH__ )
+  return shift - __clz(i);
+#elif defined( __GNUC__ ) || defined( __GNUG__ )
+  return shift - __builtin_clz(i);
+#elif defined( __INTEL_COMPILER )
+  return _bit_scan_reverse(i);
+#else
+  unsigned t = 1u << shift;
+  int r = 0;
+  while (i && (i & t == 0))
+  {
+    t = t >> 1;
+    ++r;
+  }
+  return r;
+#endif
+}
+
+
+// count the bits set
+KOKKOS_FORCEINLINE_FUNCTION
+int popcount(unsigned i)
+{
+#if defined( __CUDA_ARCH__ )
+  return __popc(i);
+#elif defined( __GNUC__ ) || defined( __GNUG__ )
+  return __builtin_popcount(i);
+#elif defined ( __INTEL_COMPILER )
+  return _popcnt32(i);
+#else
+  // http://graphics.stanford.edu/~seander/bithacks.html#CountBitsSetNaive
+  i = i - ((i >> 1) & ~0u/3u);                                         // temp
+  i = (i & ~0u/15u*3u) + ((i >> 2) & ~0u/15u*3u);                      // temp
+  i = (i + (i >> 4)) & ~0u/255u*15u;                                   // temp
+  return (int)((i * (~0u/255u)) >> (sizeof(unsigned) - 1) * CHAR_BIT); // count
+#endif
+}
+
+
+template <typename Bitset>
+struct BitsetCount
+{
+  typedef Bitset bitset_type;
+  typedef typename bitset_type::device_type::execution_space device_type;
+  typedef typename bitset_type::size_type size_type;
+  typedef size_type value_type;
+
+  bitset_type m_bitset;
+
+  BitsetCount( bitset_type const& bitset)
+    : m_bitset(bitset)
+  {}
+
+  size_type apply() const
+  {
+    size_type count = 0u;
+    parallel_reduce(m_bitset.m_blocks.size(), *this, count);
+    return count;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  static void init( value_type & count)
+  {
+    count = 0u;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  static void join( volatile value_type & count, const volatile size_type & incr )
+  {
+    count += incr;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( size_type i, value_type & count) const
+  {
+    count += popcount(m_bitset.m_blocks[i]);
+  }
+};
+
+}} //Kokkos::Impl
+
+#endif // KOKKOS_BITSET_IMPL_HPP
+
diff --git a/lib/kokkos/containers/src/impl/Kokkos_Functional_impl.hpp b/lib/kokkos/containers/src/impl/Kokkos_Functional_impl.hpp
new file mode 100755
index 0000000000..647024f48f
--- /dev/null
+++ b/lib/kokkos/containers/src/impl/Kokkos_Functional_impl.hpp
@@ -0,0 +1,154 @@
+#ifndef KOKKOS_FUNCTIONAL_IMPL_HPP
+#define KOKKOS_FUNCTIONAL_IMPL_HPP
+
+#include <Kokkos_Macros.hpp>
+#include <stdint.h>
+
+namespace Kokkos { namespace Impl {
+
+// MurmurHash3 was written by Austin Appleby, and is placed in the public
+// domain. The author hereby disclaims copyright to this source code.
+KOKKOS_FORCEINLINE_FUNCTION
+uint32_t getblock32 ( const uint8_t * p, int i )
+{
+// used to avoid aliasing error which could cause errors with
+// forced inlining
+  return    ((uint32_t)p[i*4+0])
+          | ((uint32_t)p[i*4+1] << 8)
+          | ((uint32_t)p[i*4+2] << 16)
+          | ((uint32_t)p[i*4+3] << 24);
+}
+
+KOKKOS_FORCEINLINE_FUNCTION
+uint32_t rotl32 ( uint32_t x, int8_t r )
+{ return (x << r) | (x >> (32 - r)); }
+
+KOKKOS_FORCEINLINE_FUNCTION
+uint32_t fmix32 ( uint32_t h )
+{
+  h ^= h >> 16;
+  h *= 0x85ebca6b;
+  h ^= h >> 13;
+  h *= 0xc2b2ae35;
+  h ^= h >> 16;
+
+  return h;
+}
+
+KOKKOS_INLINE_FUNCTION
+uint32_t MurmurHash3_x86_32 ( const void * key, int len, uint32_t seed )
+{
+  const uint8_t * data = (const uint8_t*)key;
+  const int nblocks = len / 4;
+
+  uint32_t h1 = seed;
+
+  const uint32_t c1 = 0xcc9e2d51;
+  const uint32_t c2 = 0x1b873593;
+
+  //----------
+  // body
+
+  for(int i=0; i<nblocks; ++i)
+  {
+    uint32_t k1 = getblock32(data,i);
+
+    k1 *= c1;
+    k1 = rotl32(k1,15);
+    k1 *= c2;
+
+    h1 ^= k1;
+    h1 = rotl32(h1,13);
+    h1 = h1*5+0xe6546b64;
+  }
+
+  //----------
+  // tail
+
+  const uint8_t * tail = (const uint8_t*)(data + nblocks*4);
+
+  uint32_t k1 = 0;
+
+  switch(len & 3)
+  {
+  case 3: k1 ^= tail[2] << 16;
+  case 2: k1 ^= tail[1] << 8;
+  case 1: k1 ^= tail[0];
+          k1 *= c1; k1 = rotl32(k1,15); k1 *= c2; h1 ^= k1;
+  };
+
+  //----------
+  // finalization
+
+  h1 ^= len;
+
+  h1 = fmix32(h1);
+
+  return h1;
+}
+
+
+#if defined( __GNUC__ ) /* GNU C   */ || \
+    defined( __GNUG__ ) /* GNU C++ */ || \
+    defined( __clang__ )
+
+#define KOKKOS_MAY_ALIAS __attribute__((__may_alias__))
+
+#else
+
+#define KOKKOS_MAY_ALIAS
+
+#endif
+
+template <typename T>
+KOKKOS_FORCEINLINE_FUNCTION
+bool bitwise_equal(T const * const a_ptr, T const * const b_ptr)
+{
+  typedef uint64_t KOKKOS_MAY_ALIAS T64;
+  typedef uint32_t KOKKOS_MAY_ALIAS T32;
+  typedef uint16_t KOKKOS_MAY_ALIAS T16;
+  typedef uint8_t  KOKKOS_MAY_ALIAS T8;
+
+  enum {
+    NUM_8  = sizeof(T),
+    NUM_16 = NUM_8 / 2,
+    NUM_32 = NUM_8 / 4,
+    NUM_64 = NUM_8 / 8
+  };
+
+  union {
+    T   const * const ptr;
+    T64 const * const ptr64;
+    T32 const * const ptr32;
+    T16 const * const ptr16;
+    T8  const * const ptr8;
+  } a = {a_ptr}, b = {b_ptr};
+
+  bool result = true;
+
+  for (int i=0; i < NUM_64; ++i) {
+    result = result && a.ptr64[i] == b.ptr64[i];
+  }
+
+  if ( NUM_64*2 < NUM_32 ) {
+    result = result && a.ptr32[NUM_64*2] == b.ptr32[NUM_64*2];
+  }
+
+  if ( NUM_32*2 < NUM_16 ) {
+    result = result && a.ptr16[NUM_32*2] == b.ptr16[NUM_32*2];
+  }
+
+  if ( NUM_16*2 < NUM_8 ) {
+    result = result && a.ptr8[NUM_16*2] == b.ptr8[NUM_16*2];
+  }
+
+  return result;
+}
+
+
+
+#undef KOKKOS_MAY_ALIAS
+
+}} // namespace Kokkos::Impl
+
+#endif //KOKKOS_FUNCTIONAL_IMPL_HPP
diff --git a/lib/kokkos/containers/src/impl/Kokkos_StaticCrsGraph_factory.hpp b/lib/kokkos/containers/src/impl/Kokkos_StaticCrsGraph_factory.hpp
new file mode 100755
index 0000000000..ddd091a457
--- /dev/null
+++ b/lib/kokkos/containers/src/impl/Kokkos_StaticCrsGraph_factory.hpp
@@ -0,0 +1,223 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_IMPL_STATICCRSGRAPH_FACTORY_HPP
+#define KOKKOS_IMPL_STATICCRSGRAPH_FACTORY_HPP
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+template< class DataType , class Arg1Type , class Arg2Type , typename SizeType >
+inline
+typename StaticCrsGraph< DataType , Arg1Type , Arg2Type , SizeType >::HostMirror
+create_mirror_view( const StaticCrsGraph<DataType,Arg1Type,Arg2Type,SizeType > & view ,
+                    typename Impl::enable_if< ViewTraits<DataType,Arg1Type,Arg2Type,void>::is_hostspace >::type * = 0 )
+{
+  return view ;
+}
+
+template< class DataType , class Arg1Type , class Arg2Type , typename SizeType >
+inline
+typename StaticCrsGraph< DataType , Arg1Type , Arg2Type , SizeType >::HostMirror
+create_mirror( const StaticCrsGraph<DataType,Arg1Type,Arg2Type,SizeType > & view )
+{
+  // Force copy:
+  //typedef Impl::ViewAssignment< Impl::ViewDefault > alloc ; // unused
+  typedef StaticCrsGraph< DataType , Arg1Type , Arg2Type , SizeType >  staticcrsgraph_type ;
+
+  typename staticcrsgraph_type::HostMirror               tmp ;
+  typename staticcrsgraph_type::row_map_type::HostMirror tmp_row_map = create_mirror( view.row_map);
+
+  // Allocation to match:
+  tmp.row_map = tmp_row_map ; // Assignment of 'const' from 'non-const'
+  tmp.entries = create_mirror( view.entries );
+
+
+  // Deep copy:
+  deep_copy( tmp_row_map , view.row_map );
+  deep_copy( tmp.entries , view.entries );
+
+  return tmp ;
+}
+
+template< class DataType , class Arg1Type , class Arg2Type , typename SizeType >
+inline
+typename StaticCrsGraph< DataType , Arg1Type , Arg2Type , SizeType >::HostMirror
+create_mirror_view( const StaticCrsGraph<DataType,Arg1Type,Arg2Type,SizeType > & view ,
+                    typename Impl::enable_if< ! ViewTraits<DataType,Arg1Type,Arg2Type,void>::is_hostspace >::type * = 0 )
+{
+  return create_mirror( view );
+}
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+template< class StaticCrsGraphType , class InputSizeType >
+inline
+typename StaticCrsGraphType::staticcrsgraph_type
+create_staticcrsgraph( const std::string & label ,
+                 const std::vector< InputSizeType > & input )
+{
+  typedef StaticCrsGraphType                  output_type ;
+  //typedef std::vector< InputSizeType >  input_type ; // unused
+
+  typedef typename output_type::entries_type   entries_type ;
+
+  typedef View< typename output_type::size_type [] ,
+                typename output_type::array_layout ,
+                typename output_type::device_type > work_type ;
+
+  output_type output ;
+
+  // Create the row map:
+
+  const size_t length = input.size();
+
+  {
+    work_type row_work( "tmp" , length + 1 );
+
+    typename work_type::HostMirror row_work_host =
+      create_mirror_view( row_work );
+
+    size_t sum = 0 ;
+    row_work_host[0] = 0 ;
+    for ( size_t i = 0 ; i < length ; ++i ) {
+      row_work_host[i+1] = sum += input[i];
+    }
+
+    deep_copy( row_work , row_work_host );
+
+    output.entries   = entries_type( label , sum );
+    output.row_map   = row_work ;
+  }
+
+  return output ;
+}
+
+//----------------------------------------------------------------------------
+
+template< class StaticCrsGraphType , class InputSizeType >
+inline
+typename StaticCrsGraphType::staticcrsgraph_type
+create_staticcrsgraph( const std::string & label ,
+                 const std::vector< std::vector< InputSizeType > > & input )
+{
+  typedef StaticCrsGraphType                                output_type ;
+  //typedef std::vector< std::vector< InputSizeType > > input_type ; // unused
+  typedef typename output_type::entries_type          entries_type ;
+  //typedef typename output_type::size_type             size_type ; // unused
+
+  // mfh 14 Feb 2014: This function doesn't actually create instances
+  // of ok_rank, but it needs to declare the typedef in order to do
+  // the static "assert" (a compile-time check that the given shape
+  // has rank 1).  In order to avoid a "declared but unused typedef"
+  // warning, we declare an empty instance of this type, with the
+  // usual "(void)" marker to avoid a compiler warning for the unused
+  // variable.
+
+  typedef typename
+    Impl::assert_shape_is_rank_one< typename entries_type::shape_type >::type
+      ok_rank ;
+  {
+    ok_rank thing;
+    (void) thing;
+  }
+
+  typedef View< typename output_type::size_type [] ,
+                typename output_type::array_layout ,
+                typename output_type::device_type > work_type ;
+
+  output_type output ;
+
+    // Create the row map:
+
+  const size_t length = input.size();
+
+  {
+    work_type row_work( "tmp" , length + 1 );
+
+    typename work_type::HostMirror row_work_host =
+      create_mirror_view( row_work );
+
+    size_t sum = 0 ;
+    row_work_host[0] = 0 ;
+    for ( size_t i = 0 ; i < length ; ++i ) {
+      row_work_host[i+1] = sum += input[i].size();
+    }
+
+    deep_copy( row_work , row_work_host );
+
+    output.entries   = entries_type( label , sum );
+    output.row_map   = row_work ;
+  }
+
+  // Fill in the entries:
+  {
+    typename entries_type::HostMirror host_entries =
+      create_mirror_view( output.entries );
+
+    size_t sum = 0 ;
+    for ( size_t i = 0 ; i < length ; ++i ) {
+      for ( size_t j = 0 ; j < input[i].size() ; ++j , ++sum ) {
+        host_entries( sum ) = input[i][j] ;
+      }
+    }
+
+    deep_copy( output.entries , host_entries );
+  }
+
+  return output ;
+}
+
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #ifndef KOKKOS_IMPL_CRSARRAY_FACTORY_HPP */
+
diff --git a/lib/kokkos/containers/src/impl/Kokkos_UnorderedMap_impl.cpp b/lib/kokkos/containers/src/impl/Kokkos_UnorderedMap_impl.cpp
new file mode 100755
index 0000000000..150d3d893e
--- /dev/null
+++ b/lib/kokkos/containers/src/impl/Kokkos_UnorderedMap_impl.cpp
@@ -0,0 +1,101 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <Kokkos_UnorderedMap.hpp>
+
+namespace Kokkos { namespace Impl {
+
+uint32_t find_hash_size(uint32_t size)
+{
+  if (size == 0u) return 0u;
+
+  // these primes try to preserve randomness of hash
+  static const uint32_t primes [] = {
+        3, 7, 13, 23, 53, 97, 193, 389, 769, 1543
+      , 2237, 2423, 2617, 2797, 2999, 3167, 3359, 3539
+      , 3727, 3911, 4441 , 4787 , 5119 , 5471 , 5801 , 6143 , 6521 , 6827
+      , 7177 , 7517 , 7853 , 8887 , 9587 , 10243 , 10937 , 11617 , 12289
+      , 12967 , 13649 , 14341 , 15013 , 15727
+      , 17749 , 19121 , 20479 , 21859 , 23209 , 24593 , 25939 , 27329
+      , 28669 , 30047 , 31469 , 35507 , 38231 , 40961 , 43711 , 46439
+      , 49157 , 51893 , 54617 , 57347 , 60077 , 62801 , 70583 , 75619
+      , 80669 , 85703 , 90749 , 95783 , 100823 , 105871 , 110909 , 115963
+      , 120997 , 126031 , 141157 , 151237 , 161323 , 171401 , 181499 , 191579
+      , 201653 , 211741 , 221813 , 231893 , 241979 , 252079
+      , 282311 , 302483 , 322649 , 342803 , 362969 , 383143 , 403301 , 423457
+      , 443629 , 463787 , 483953 , 504121 , 564617 , 604949 , 645313 , 685609
+      , 725939 , 766273 , 806609 , 846931 , 887261 , 927587 , 967919 , 1008239
+      , 1123477 , 1198397 , 1273289 , 1348177 , 1423067 , 1497983 , 1572869
+      , 1647761 , 1722667 , 1797581 , 1872461 , 1947359 , 2022253
+      , 2246953 , 2396759 , 2546543 , 2696363 , 2846161 , 2995973 , 3145739
+      , 3295541 , 3445357 , 3595117 , 3744941 , 3894707 , 4044503
+      , 4493921 , 4793501 , 5093089 , 5392679 , 5692279 , 5991883 , 6291469
+      , 6591059 , 6890641 , 7190243 , 7489829 , 7789447 , 8089033
+      , 8987807 , 9586981 , 10186177 , 10785371 , 11384539 , 11983729
+      , 12582917 , 13182109 , 13781291 , 14380469 , 14979667 , 15578861
+      , 16178053 , 17895707 , 19014187 , 20132683 , 21251141 , 22369661
+      , 23488103 , 24606583 , 25725083 , 26843549 , 27962027 , 29080529
+      , 30198989 , 31317469 , 32435981 , 35791397 , 38028379 , 40265327
+      , 42502283 , 44739259 , 46976221 , 49213237 , 51450131 , 53687099
+      , 55924061 , 58161041 , 60397993 , 62634959 , 64871921
+      , 71582857 , 76056727 , 80530643 , 85004567 , 89478503 , 93952427
+      , 98426347 , 102900263 , 107374217 , 111848111 , 116322053 , 120795971
+      , 125269877 , 129743807 , 143165587 , 152113427 , 161061283 , 170009141
+      , 178956983 , 187904819 , 196852693 , 205800547 , 214748383 , 223696237
+      , 232644089 , 241591943 , 250539763 , 259487603 , 268435399
+  };
+
+  const uint32_t num_primes = sizeof(primes)/sizeof(uint32_t);
+
+  uint32_t hsize = primes[num_primes-1] ;
+  for (uint32_t i = 0; i < num_primes; ++i) {
+    if (size <= primes[i]) {
+      hsize = primes[i];
+      break;
+    }
+  }
+  return hsize;
+}
+
+}} // namespace Kokkos::Impl
+
diff --git a/lib/kokkos/containers/src/impl/Kokkos_UnorderedMap_impl.hpp b/lib/kokkos/containers/src/impl/Kokkos_UnorderedMap_impl.hpp
new file mode 100755
index 0000000000..b5c3304fba
--- /dev/null
+++ b/lib/kokkos/containers/src/impl/Kokkos_UnorderedMap_impl.hpp
@@ -0,0 +1,297 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_UNORDERED_MAP_IMPL_HPP
+#define KOKKOS_UNORDERED_MAP_IMPL_HPP
+
+#include <Kokkos_Core_fwd.hpp>
+#include <stdint.h>
+
+#include <cstdio>
+#include <climits>
+#include <iostream>
+#include <iomanip>
+
+namespace Kokkos { namespace Impl {
+
+uint32_t find_hash_size( uint32_t size );
+
+template <typename Map>
+struct UnorderedMapRehash
+{
+  typedef Map map_type;
+  typedef typename map_type::const_map_type const_map_type;
+  typedef typename map_type::device_type device_type;
+  typedef typename map_type::size_type size_type;
+
+  map_type       m_dst;
+  const_map_type m_src;
+
+  UnorderedMapRehash( map_type const& dst, const_map_type const& src)
+    : m_dst(dst), m_src(src)
+  {}
+
+  void apply() const
+  {
+    parallel_for(m_src.capacity(), *this);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(size_type i) const
+  {
+    if ( m_src.valid_at(i) )
+      m_dst.insert(m_src.key_at(i), m_src.value_at(i));
+  }
+
+};
+
+template <typename UMap>
+struct UnorderedMapErase
+{
+  typedef UMap map_type;
+  typedef typename map_type::device_type device_type;
+  typedef typename map_type::size_type size_type;
+  typedef typename map_type::key_type key_type;
+  typedef typename map_type::impl_value_type value_type;
+
+  map_type m_map;
+
+  UnorderedMapErase( map_type const& map)
+    : m_map(map)
+  {}
+
+  void apply() const
+  {
+    parallel_for(m_map.m_hash_lists.size(), *this);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( size_type i ) const
+  {
+    const size_type invalid_index = map_type::invalid_index;
+
+    size_type curr = m_map.m_hash_lists(i);
+    size_type next = invalid_index;
+
+    // remove erased head of the linked-list
+    while (curr != invalid_index && !m_map.valid_at(curr)) {
+      next = m_map.m_next_index[curr];
+      m_map.m_next_index[curr] = invalid_index;
+      m_map.m_keys[curr] = key_type();
+      if (m_map.is_set) m_map.m_values[curr] = value_type();
+      curr = next;
+      m_map.m_hash_lists(i) = next;
+    }
+
+    // if the list is non-empty and the head is valid
+    if (curr != invalid_index && m_map.valid_at(curr) ) {
+      size_type prev = curr;
+      curr = m_map.m_next_index[prev];
+
+      while (curr != invalid_index) {
+        next = m_map.m_next_index[curr];
+        if (m_map.valid_at(curr)) {
+          prev = curr;
+        }
+        else {
+          // remove curr from list
+          m_map.m_next_index[prev] = next;
+          m_map.m_next_index[curr] = invalid_index;
+          m_map.m_keys[curr] = key_type();
+          if (map_type::is_set) m_map.m_values[curr] = value_type();
+        }
+        curr = next;
+      }
+    }
+  }
+};
+
+template <typename UMap>
+struct UnorderedMapHistogram
+{
+  typedef UMap map_type;
+  typedef typename map_type::device_type device_type;
+  typedef typename map_type::size_type size_type;
+
+  typedef View<int[100], device_type> histogram_view;
+  typedef typename histogram_view::HostMirror host_histogram_view;
+
+  map_type m_map;
+  histogram_view m_length;
+  histogram_view m_distance;
+  histogram_view m_block_distance;
+
+  UnorderedMapHistogram( map_type const& map)
+    : m_map(map)
+    , m_length("UnorderedMap Histogram")
+    , m_distance("UnorderedMap Histogram")
+    , m_block_distance("UnorderedMap Histogram")
+  {}
+
+  void calculate()
+  {
+    parallel_for(m_map.m_hash_lists.size(), *this);
+  }
+
+  void clear()
+  {
+    Kokkos::deep_copy(m_length, 0);
+    Kokkos::deep_copy(m_distance, 0);
+    Kokkos::deep_copy(m_block_distance, 0);
+  }
+
+  void print_length(std::ostream &out)
+  {
+    host_histogram_view host_copy = create_mirror_view(m_length);
+    Kokkos::deep_copy(host_copy, m_length);
+
+    for (int i=0, size = host_copy.size(); i<size; ++i)
+    {
+      out << host_copy[i] << " , ";
+    }
+    out << "\b\b\b   " << std::endl;
+  }
+
+  void print_distance(std::ostream &out)
+  {
+    host_histogram_view host_copy = create_mirror_view(m_distance);
+    Kokkos::deep_copy(host_copy, m_distance);
+
+    for (int i=0, size = host_copy.size(); i<size; ++i)
+    {
+      out << host_copy[i] << " , ";
+    }
+    out << "\b\b\b   " << std::endl;
+  }
+
+  void print_block_distance(std::ostream &out)
+  {
+    host_histogram_view host_copy = create_mirror_view(m_block_distance);
+    Kokkos::deep_copy(host_copy, m_block_distance);
+
+    for (int i=0, size = host_copy.size(); i<size; ++i)
+    {
+      out << host_copy[i] << " , ";
+    }
+    out << "\b\b\b   " << std::endl;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( size_type i ) const
+  {
+    const size_type invalid_index = map_type::invalid_index;
+
+    uint32_t length = 0;
+    size_type min_index = ~0u, max_index = 0;
+    for (size_type curr = m_map.m_hash_lists(i); curr != invalid_index; curr = m_map.m_next_index[curr]) {
+      ++length;
+      min_index = (curr < min_index) ? curr : min_index;
+      max_index = (max_index < curr) ? curr : max_index;
+    }
+
+    size_type distance = (0u < length) ? max_index - min_index : 0u;
+    size_type blocks = (0u < length) ? max_index/32u - min_index/32u : 0u;
+
+    // normalize data
+    length   = length   < 100u ? length   : 99u;
+    distance = distance < 100u ? distance : 99u;
+    blocks   = blocks   < 100u ? blocks   : 99u;
+
+    if (0u < length)
+    {
+      atomic_fetch_add( &m_length(length), 1);
+      atomic_fetch_add( &m_distance(distance), 1);
+      atomic_fetch_add( &m_block_distance(blocks), 1);
+    }
+  }
+};
+
+template <typename UMap>
+struct UnorderedMapPrint
+{
+  typedef UMap map_type;
+  typedef typename map_type::device_type device_type;
+  typedef typename map_type::size_type size_type;
+
+  map_type m_map;
+
+  UnorderedMapPrint( map_type const& map)
+    : m_map(map)
+  {}
+
+  void apply()
+  {
+    parallel_for(m_map.m_hash_lists.size(), *this);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( size_type i ) const
+  {
+    const size_type invalid_index = map_type::invalid_index;
+
+    uint32_t list = m_map.m_hash_lists(i);
+    for (size_type curr = list, ii=0; curr != invalid_index; curr = m_map.m_next_index[curr], ++ii) {
+      printf("%d[%d]: %d->%d\n", list, ii, m_map.key_at(curr), m_map.value_at(curr));
+    }
+  }
+};
+
+template <typename DKey, typename DValue, typename SKey, typename SValue>
+struct UnorderedMapCanAssign : public false_ {};
+
+template <typename Key, typename Value>
+struct UnorderedMapCanAssign<Key,Value,Key,Value> : public true_ {};
+
+template <typename Key, typename Value>
+struct UnorderedMapCanAssign<const Key,Value,Key,Value> : public true_ {};
+
+template <typename Key, typename Value>
+struct UnorderedMapCanAssign<const Key,const Value,Key,Value> : public true_ {};
+
+template <typename Key, typename Value>
+struct UnorderedMapCanAssign<const Key,const Value,const Key,Value> : public true_ {};
+
+
+}} //Kokkos::Impl
+
+#endif // KOKKOS_UNORDERED_MAP_IMPL_HPP
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp b/lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp
new file mode 100755
index 0000000000..027155bc56
--- /dev/null
+++ b/lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp
@@ -0,0 +1,237 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                             Kokkos
+//         Manycore Performance-Portable Multidimensional Arrays
+//
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_CUDAEXEC_HPP
+#define KOKKOS_CUDAEXEC_HPP
+
+#include <string>
+#include <Kokkos_Parallel.hpp>
+#include <impl/Kokkos_Error.hpp>
+#include <Cuda/Kokkos_Cuda_abort.hpp>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+struct CudaTraits {
+  enum { WarpSize       = 32      /* 0x0020 */ };
+  enum { WarpIndexMask  = 0x001f  /* Mask for warpindex */ };
+  enum { WarpIndexShift = 5       /* WarpSize == 1 << WarpShift */ };
+
+  enum { SharedMemoryBanks    = 32      /* Compute device 2.0 */ };
+  enum { SharedMemoryCapacity = 0x0C000 /* 48k shared / 16k L1 Cache */ };
+  enum { SharedMemoryUsage    = 0x04000 /* 16k shared / 48k L1 Cache */ };
+
+  enum { UpperBoundGridCount    = 65535 /* Hard upper bound */ };
+  enum { ConstantMemoryCapacity = 0x010000 /* 64k bytes */ };
+  enum { ConstantMemoryUsage    = 0x008000 /* 32k bytes */ };
+  enum { ConstantMemoryCache    = 0x002000 /*  8k bytes */ };
+
+  typedef unsigned long
+    ConstantGlobalBufferType[ ConstantMemoryUsage / sizeof(unsigned long) ];
+
+  enum { ConstantMemoryUseThreshold = 0x000200 /* 512 bytes */ };
+
+  KOKKOS_INLINE_FUNCTION static
+  CudaSpace::size_type warp_count( CudaSpace::size_type i )
+    { return ( i + WarpIndexMask ) >> WarpIndexShift ; }
+
+  KOKKOS_INLINE_FUNCTION static
+  CudaSpace::size_type warp_align( CudaSpace::size_type i )
+    {
+      enum { Mask = ~CudaSpace::size_type( WarpIndexMask ) };
+      return ( i + WarpIndexMask ) & Mask ;
+    }
+};
+
+//----------------------------------------------------------------------------
+
+CudaSpace::size_type cuda_internal_maximum_warp_count();
+CudaSpace::size_type cuda_internal_maximum_grid_count();
+CudaSpace::size_type cuda_internal_maximum_shared_words();
+
+CudaSpace::size_type * cuda_internal_scratch_flags( const CudaSpace::size_type size );
+CudaSpace::size_type * cuda_internal_scratch_space( const CudaSpace::size_type size );
+CudaSpace::size_type * cuda_internal_scratch_unified( const CudaSpace::size_type size );
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#if defined( __CUDACC__ )
+
+/** \brief  Access to constant memory on the device */
+#ifdef KOKKOS_CUDA_USE_RELOCATABLE_DEVICE_CODE
+extern
+#endif
+__device__ __constant__
+Kokkos::Impl::CudaTraits::ConstantGlobalBufferType
+kokkos_impl_cuda_constant_memory_buffer ;
+
+template< typename T >
+inline
+__device__
+T * kokkos_impl_cuda_shared_memory()
+{ extern __shared__ Kokkos::CudaSpace::size_type sh[]; return (T*) sh ; }
+
+namespace Kokkos {
+namespace Impl {
+
+//----------------------------------------------------------------------------
+// See section B.17 of Cuda C Programming Guide Version 3.2
+// for discussion of
+//   __launch_bounds__(maxThreadsPerBlock,minBlocksPerMultiprocessor)
+// function qualifier which could be used to improve performance.
+//----------------------------------------------------------------------------
+// Maximize L1 cache and minimize shared memory:
+//   cudaFuncSetCacheConfig(MyKernel, cudaFuncCachePreferL1 );
+// For 2.0 capability: 48 KB L1 and 16 KB shared
+//----------------------------------------------------------------------------
+
+template< class DriverType >
+__global__
+static void cuda_parallel_launch_constant_memory()
+{
+  const DriverType & driver =
+    *((const DriverType *) kokkos_impl_cuda_constant_memory_buffer );
+
+  driver();
+}
+
+template< class DriverType >
+__global__
+static void cuda_parallel_launch_local_memory( const DriverType driver )
+{
+  driver();
+}
+
+template < class DriverType ,
+           bool Large = ( CudaTraits::ConstantMemoryUseThreshold < sizeof(DriverType) ) >
+struct CudaParallelLaunch ;
+
+template < class DriverType >
+struct CudaParallelLaunch< DriverType , true > {
+
+  inline
+  CudaParallelLaunch( const DriverType & driver
+                    , const dim3       & grid
+                    , const dim3       & block
+                    , const int          shmem
+                    , const cudaStream_t stream = 0 )
+  {
+    if ( grid.x && ( block.x * block.y * block.z ) ) {
+
+      if ( sizeof( Kokkos::Impl::CudaTraits::ConstantGlobalBufferType ) <
+           sizeof( DriverType ) ) {
+        Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: Functor is too large") );
+      }
+
+      if ( CudaTraits::SharedMemoryCapacity < shmem ) {
+        Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: shared memory request is too large") );
+      }
+      else if ( shmem ) {
+        cudaFuncSetCacheConfig( cuda_parallel_launch_constant_memory< DriverType > , cudaFuncCachePreferShared );
+      } else {
+        cudaFuncSetCacheConfig( cuda_parallel_launch_constant_memory< DriverType > , cudaFuncCachePreferL1 );
+      }
+
+      // Copy functor to constant memory on the device
+      cudaMemcpyToSymbol( kokkos_impl_cuda_constant_memory_buffer , & driver , sizeof(DriverType) );
+
+      // Invoke the driver function on the device
+      cuda_parallel_launch_constant_memory< DriverType ><<< grid , block , shmem , stream >>>();
+
+#if defined( KOKKOS_EXPRESSION_CHECK )
+      Kokkos::Cuda::fence();
+#endif
+    }
+  }
+};
+
+template < class DriverType >
+struct CudaParallelLaunch< DriverType , false > {
+
+  inline
+  CudaParallelLaunch( const DriverType & driver
+                    , const dim3       & grid
+                    , const dim3       & block
+                    , const int          shmem
+                    , const cudaStream_t stream = 0 )
+  {
+    if ( grid.x && ( block.x * block.y * block.z ) ) {
+
+      if ( CudaTraits::SharedMemoryCapacity < shmem ) {
+        Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: shared memory request is too large") );
+      }
+      else if ( shmem ) {
+        cudaFuncSetCacheConfig( cuda_parallel_launch_constant_memory< DriverType > , cudaFuncCachePreferShared );
+      } else {
+        cudaFuncSetCacheConfig( cuda_parallel_launch_constant_memory< DriverType > , cudaFuncCachePreferL1 );
+      }
+
+      cuda_parallel_launch_local_memory< DriverType ><<< grid , block , shmem , stream >>>( driver );
+
+#if defined( KOKKOS_EXPRESSION_CHECK )
+      Kokkos::Cuda::fence();
+#endif
+    }
+  }
+};
+
+//----------------------------------------------------------------------------
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* defined( __CUDACC__ ) */
+
+#endif /* #ifndef KOKKOS_CUDAEXEC_HPP */
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp b/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp
new file mode 100755
index 0000000000..46fbf10830
--- /dev/null
+++ b/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp
@@ -0,0 +1,591 @@
+/*
+//@HEADER
+// ************************************************************************
+// 
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov) 
+// 
+// ************************************************************************
+//@HEADER
+*/
+
+#include <stdlib.h>
+#include <iostream>
+#include <sstream>
+#include <stdexcept>
+#include <Kokkos_Macros.hpp>
+
+/* only compile this file if CUDA is enabled for Kokkos */
+#ifdef KOKKOS_HAVE_CUDA
+
+#include <Kokkos_Cuda.hpp>
+#include <Kokkos_CudaSpace.hpp>
+
+#include <Cuda/Kokkos_Cuda_Internal.hpp>
+#include <impl/Kokkos_MemoryTracking.hpp>
+#include <impl/Kokkos_Error.hpp>
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Impl {
+
+DeepCopy<CudaSpace,CudaSpace>::DeepCopy( void * dst , const void * src , size_t n )
+{ CUDA_SAFE_CALL( cudaMemcpy( dst , src , n , cudaMemcpyDefault ) ); }
+
+DeepCopy<CudaSpace,CudaSpace>::DeepCopy( const Cuda & instance , void * dst , const void * src , size_t n )
+{ CUDA_SAFE_CALL( cudaMemcpyAsync( dst , src , n , cudaMemcpyDefault , instance.m_stream ) ); }
+
+DeepCopy<HostSpace,CudaSpace>::DeepCopy( void * dst , const void * src , size_t n )
+{ CUDA_SAFE_CALL( cudaMemcpy( dst , src , n , cudaMemcpyDefault ) ); }
+
+DeepCopy<HostSpace,CudaSpace>::DeepCopy( const Cuda & instance , void * dst , const void * src , size_t n )
+{ CUDA_SAFE_CALL( cudaMemcpyAsync( dst , src , n , cudaMemcpyDefault , instance.m_stream ) ); }
+
+DeepCopy<CudaSpace,HostSpace>::DeepCopy( void * dst , const void * src , size_t n )
+{ CUDA_SAFE_CALL( cudaMemcpy( dst , src , n , cudaMemcpyDefault ) ); }
+
+DeepCopy<CudaSpace,HostSpace>::DeepCopy( const Cuda & instance , void * dst , const void * src , size_t n )
+{ CUDA_SAFE_CALL( cudaMemcpyAsync( dst , src , n , cudaMemcpyDefault , instance.m_stream ) ); }
+
+} // namespace Impl
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Impl {
+namespace {
+
+class CudaMemoryTracking {
+public:
+
+  enum SpaceTag { CudaSpaceTag , CudaUVMSpaceTag , CudaHostPinnedSpaceTag };
+
+  struct Attribute {
+
+    Kokkos::Impl::cuda_texture_object_type m_tex_obj ;
+    int                                    m_tex_flag ;
+
+    Attribute() : m_tex_obj(0), m_tex_flag(0) {}
+
+    ~Attribute()
+      {
+        if ( m_tex_flag ) {
+          cudaDestroyTextureObject( m_tex_obj );
+          m_tex_obj  = 0 ;
+          m_tex_flag = 0 ;
+        }
+      }
+
+    cudaError create( void * const                  arg_alloc_ptr
+                    , size_t const                  arg_byte_size
+                    , cudaChannelFormatDesc const & arg_desc
+                    )
+    {
+      cudaError cuda_status = cudaSuccess ;
+
+      if ( 0 == m_tex_flag ) {
+ 
+        cuda_status = cudaDeviceSynchronize();
+
+        if ( cudaSuccess == cuda_status ) {
+          struct cudaResourceDesc resDesc ;
+          struct cudaTextureDesc  texDesc ;
+
+          memset( & resDesc , 0 , sizeof(resDesc) );
+          memset( & texDesc , 0 , sizeof(texDesc) );
+
+          resDesc.resType                = cudaResourceTypeLinear ;
+          resDesc.res.linear.desc        = arg_desc ;
+          resDesc.res.linear.sizeInBytes = arg_byte_size ;
+          resDesc.res.linear.devPtr      = arg_alloc_ptr ;
+
+          cuda_status = cudaCreateTextureObject( & m_tex_obj , & resDesc, & texDesc, NULL);
+        }
+
+        if ( cudaSuccess == cuda_status ) { cuda_status = cudaDeviceSynchronize(); }
+
+        if ( cudaSuccess == cuda_status ) { m_tex_flag = 1 ; }
+      }
+
+      return cuda_status ;
+    }
+  };
+
+  typedef          Kokkos::Impl::MemoryTracking< Attribute >         tracking_type ;
+  typedef typename Kokkos::Impl::MemoryTracking< Attribute >::Entry  entry_type ;
+
+  bool available() const
+    {
+#if defined( CUDA_VERSION ) && ( 6000 <= CUDA_VERSION )
+      enum { UVM_available = true };
+#else
+      enum { UVM_available = false };
+#endif
+
+      return ( m_space_tag != CudaUVMSpaceTag ) || UVM_available ;
+    }
+
+private:
+
+  tracking_type   m_tracking ;
+  SpaceTag const  m_space_tag ;
+
+
+  cudaError cuda_malloc( void ** ptr , size_t byte_size ) const
+    {
+      cudaError result = cudaSuccess ;
+
+      switch( m_space_tag ) {
+      case CudaSpaceTag :
+        result = cudaMalloc( ptr , byte_size );
+        break ;
+      case CudaUVMSpaceTag :
+#if defined( CUDA_VERSION ) && ( 6000 <= CUDA_VERSION )
+        result = cudaMallocManaged( ptr, byte_size, cudaMemAttachGlobal );
+#else
+        Kokkos::Impl::throw_runtime_exception( std::string("CUDA VERSION does not support UVM") );
+#endif
+        break ;
+      case CudaHostPinnedSpaceTag :
+        result = cudaHostAlloc( ptr , byte_size , cudaHostAllocDefault );
+        break ;
+      }
+
+      return result ;
+    }
+
+  cudaError cuda_free( void * ptr ) const
+    {
+      cudaError result = cudaSuccess ;
+
+      switch( m_space_tag ) {
+      case CudaSpaceTag :
+      case CudaUVMSpaceTag :
+        result = cudaFree( ptr );
+        break ;
+      case CudaHostPinnedSpaceTag :
+        result = cudaFreeHost( ptr );
+        break ;
+      }
+      return result ;
+    }
+
+public :
+
+  CudaMemoryTracking( const SpaceTag arg_tag , const char * const arg_label )
+    : m_tracking(  arg_label )
+    , m_space_tag( arg_tag )
+    {}
+
+  void print( std::ostream & oss , const std::string & lead ) const
+    { m_tracking.print( oss , lead ); }
+
+  const char * query_label( const void * ptr ) const
+    {
+      static const char error[] = "<NOT FOUND>" ;
+      entry_type * const entry = m_tracking.query( ptr );
+      return entry ? entry->label() : error ;
+    }
+
+  int count(const void * ptr) const {
+    entry_type * const entry = m_tracking.query( ptr );
+    return entry ? entry->count() : 0 ;
+  }
+
+  void * allocate( const std::string & label , const size_t byte_size )
+  {
+    void * ptr = 0 ;
+
+    if ( byte_size ) {
+
+      const bool ok_parallel = ! HostSpace::in_parallel();
+
+      cudaError cuda_status = cudaSuccess ;
+
+      if ( ok_parallel ) {
+
+        cuda_status = cudaDeviceSynchronize();
+
+        if ( cudaSuccess == cuda_status ) { cuda_status = CudaMemoryTracking::cuda_malloc( & ptr , byte_size ); }
+        if ( cudaSuccess == cuda_status ) { cuda_status = cudaDeviceSynchronize(); }
+      }
+
+      if ( ok_parallel && ( cudaSuccess == cuda_status ) ) {
+        m_tracking.insert( label , ptr , byte_size );
+      }
+      else {
+        std::ostringstream msg ;
+        msg << m_tracking.label()
+            << "::allocate( "
+            << label
+            << " , " << byte_size
+            << " ) FAILURE : " ;
+        if ( ! ok_parallel ) {
+          msg << "called within a parallel functor" ;
+        }
+        else {
+          msg << " CUDA ERROR \"" << cudaGetErrorString(cuda_status) << "\"" ;
+        }
+        Kokkos::Impl::throw_runtime_exception( msg.str() );
+      }
+    }
+
+    return ptr ;
+  }
+
+  void decrement( const void * ptr )
+  {
+    const bool ok_parallel = ! HostSpace::in_parallel();
+
+    cudaError cuda_status = cudaSuccess ;
+
+    if ( ok_parallel ) {
+
+      cuda_status = cudaDeviceSynchronize();
+
+      void * const alloc_ptr = ( cudaSuccess == cuda_status ) ? m_tracking.decrement( ptr ) : (void *) 0 ;
+
+      if ( alloc_ptr ) {
+        if ( cudaSuccess == cuda_status ) { cuda_status = CudaMemoryTracking::cuda_free( alloc_ptr ); }
+        if ( cudaSuccess == cuda_status ) { cuda_status = cudaDeviceSynchronize(); }
+      }
+    }
+
+    if ( ( ! ok_parallel ) || ( cudaSuccess != cuda_status ) ) {
+      std::ostringstream msg ;
+      msg << m_tracking.label() << "::decrement( " << ptr << " ) FAILURE : " ;
+      if ( ! ok_parallel ) {
+        msg << "called within a parallel functor" ;
+      }
+      else {
+        msg << " CUDA ERROR \"" << cudaGetErrorString(cuda_status) << "\"" ;
+      }
+      std::cerr << msg.str() << std::endl ;
+    }
+  }
+
+  void increment( const void * ptr )
+    {
+      const bool ok_parallel = ! HostSpace::in_parallel();
+
+      if ( ok_parallel ) {
+        m_tracking.increment( ptr );
+      }
+      else {
+        std::ostringstream msg ;
+        msg << m_tracking.label() << "::increment(" << ptr
+            << ") FAILURE :called within a parallel functor" ;
+        Kokkos::Impl::throw_runtime_exception( msg.str() );
+      }
+    }
+
+
+  inline
+  void texture_object_attach( const void * const            arg_ptr
+                            , const unsigned                arg_type_size
+                            , const cudaChannelFormatDesc & arg_desc
+                            , ::cudaTextureObject_t * const arg_tex_obj
+                            , void const           ** const arg_alloc_ptr
+                            , int                   * const arg_offset
+                            )
+    {
+      static const size_t max_array_len = 1 << 28 ;
+
+      *arg_tex_obj   = 0 ;
+      *arg_alloc_ptr = 0 ;
+      *arg_offset    = 0 ;
+
+      if ( arg_ptr ) {
+
+        // Can only create texture object on device architure 3.0 or better
+        const bool ok_dev_arch = 300 <= Cuda::device_arch();
+        const bool ok_parallel = ok_dev_arch && ! HostSpace::in_parallel();
+
+        entry_type * const entry = ok_parallel ? m_tracking.query( arg_ptr ) : (entry_type *) 0 ;
+
+        const size_t offset = entry ? ( reinterpret_cast<const char*>(arg_ptr) -
+                                        reinterpret_cast<const char*>(entry->m_alloc_ptr) ) : 0 ;
+
+        const bool ok_offset = entry     && ( 0 == ( offset % arg_type_size ) );
+        const bool ok_count  = ok_offset && ( entry->m_alloc_size / arg_type_size < max_array_len );
+
+        cudaError cuda_status = cudaSuccess ;
+
+        if ( ok_count ) {
+          cuda_status = entry->m_attribute.create( entry->m_alloc_ptr , entry->m_alloc_size , arg_desc );
+        }
+
+        if ( cudaSuccess == cuda_status ) {
+          *arg_tex_obj   = entry->m_attribute.m_tex_obj ;
+          *arg_alloc_ptr = entry->m_alloc_ptr ;
+          *arg_offset    = offset / arg_type_size ;
+        }
+        else {
+          std::ostringstream msg ;
+          msg << m_tracking.label()
+              << "::texture_object_attach(" << arg_ptr << ") FAILED :" ;
+          if ( ! ok_dev_arch ) {
+            msg << " cuda architecture " << Cuda::device_arch()
+                << " does not support texture objects" ;
+          }
+          else if ( ! ok_parallel ) {
+            msg << " called within a parallel functor" ;
+          }
+          else if ( 0 == entry ) {
+            msg << " pointer not tracked" ;
+          }
+          else if ( ! ok_offset ) {
+            msg << " pointer not properly aligned" ;
+          }
+          else if ( ! ok_count ) {
+            msg << " array too large for texture object" ;
+          }
+          else {
+            msg << " CUDA ERROR \"" << cudaGetErrorString(cuda_status) << "\"" ;
+          }
+          Kokkos::Impl::throw_runtime_exception( msg.str() );
+        }
+      }
+    }
+};
+
+//----------------------------------------------------------------------------
+
+CudaMemoryTracking &
+cuda_space_singleton()
+{
+  static CudaMemoryTracking s( CudaMemoryTracking::CudaSpaceTag , "Kokkos::CudaSpace");
+  return s ;
+}
+
+CudaMemoryTracking &
+cuda_uvm_space_singleton()
+{
+  static CudaMemoryTracking s( CudaMemoryTracking::CudaUVMSpaceTag , "Kokkos::CudaUVMSpace");
+  return s ;
+}
+
+CudaMemoryTracking &
+cuda_host_pinned_space_singleton()
+{
+  static CudaMemoryTracking s( CudaMemoryTracking::CudaHostPinnedSpaceTag , "Kokkos::CudaHostPinnedSpace");
+  return s ;
+}
+
+}
+} // namespace Impl
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+
+void * CudaSpace::allocate( const std::string & label , const size_t size )
+{
+  return Impl::cuda_space_singleton().allocate( label , size );
+}
+
+void CudaSpace::decrement( const void * ptr )
+{
+  Impl::cuda_space_singleton().decrement( ptr );
+}
+
+
+void CudaSpace::increment( const void * ptr )
+{
+  Impl::cuda_space_singleton().increment( ptr );
+}
+
+void CudaSpace::print_memory_view( std::ostream & oss )
+{
+  Impl::cuda_space_singleton().print( oss , std::string("  ") );
+}
+
+int CudaSpace::count( const void * ptr ) {
+  if ( ! HostSpace::in_parallel() ) {
+    return Impl::cuda_space_singleton().count(ptr);
+  }
+  else {
+    Kokkos::Impl::throw_runtime_exception( std::string("Kokkos::CudaSpace::count called within a parallel functor") );
+    return -1;
+  }
+}
+
+std::string CudaSpace::query_label( const void * p )
+{
+  return std::string( Impl::cuda_space_singleton().query_label(p) );
+}
+
+void CudaSpace::texture_object_attach( const void * const              arg_ptr
+                                     , const unsigned                  arg_type_size
+                                     , ::cudaChannelFormatDesc const & arg_desc
+                                     , ::cudaTextureObject_t * const   arg_tex_obj
+                                     , void const           ** const   arg_alloc_ptr
+                                     , int                   * const   arg_offset
+                                     )
+{
+  Impl::cuda_space_singleton().texture_object_attach( arg_ptr , arg_type_size , arg_desc , arg_tex_obj , arg_alloc_ptr , arg_offset );
+}
+
+void CudaSpace::access_error()
+{
+  const std::string msg("Kokkos::CudaSpace::access_error attempt to execute Cuda function from non-Cuda space" );
+
+  Kokkos::Impl::throw_runtime_exception( msg );
+}
+
+void CudaSpace::access_error( const void * const ptr )
+{
+  std::ostringstream msg ;
+  msg << "Kokkos::CudaSpace::access_error:" ;
+  msg << " attempt to access Cuda-data labeled(" ;
+  msg << query_label( ptr ) ;
+  msg << ") from non-Cuda execution" ;
+  Kokkos::Impl::throw_runtime_exception( msg.str() );
+}
+
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+
+bool CudaUVMSpace::available()
+{
+  return Impl::cuda_uvm_space_singleton().available();
+}
+
+void * CudaUVMSpace::allocate( const std::string & label , const size_t size )
+{
+  return Impl::cuda_uvm_space_singleton().allocate( label , size );
+}
+
+void CudaUVMSpace::decrement( const void * ptr )
+{
+  Impl::cuda_uvm_space_singleton().decrement( ptr );
+}
+
+
+void CudaUVMSpace::increment( const void * ptr )
+{
+  Impl::cuda_uvm_space_singleton().increment( ptr );
+}
+
+int CudaUVMSpace::count( const void * ptr ) {
+  if ( ! HostSpace::in_parallel() ) {
+    return Impl::cuda_uvm_space_singleton().count(ptr);
+  }
+  else {
+    Kokkos::Impl::throw_runtime_exception( std::string("Kokkos::CudaUVMSpace::count called within a parallel functor") );
+    return -1;
+  }
+}
+
+void CudaUVMSpace::print_memory_view( std::ostream & oss )
+{
+  Impl::cuda_uvm_space_singleton().print( oss , std::string("  ") );
+}
+
+std::string CudaUVMSpace::query_label( const void * p )
+{
+  return std::string( Impl::cuda_uvm_space_singleton().query_label(p) );
+}
+
+void CudaUVMSpace::texture_object_attach( const void * const              arg_ptr
+                                        , const unsigned                  arg_type_size
+                                        , ::cudaChannelFormatDesc const & arg_desc
+                                        , ::cudaTextureObject_t * const   arg_tex_obj
+                                        , void const           ** const   arg_alloc_ptr
+                                        , int                   * const   arg_offset
+                                        )
+{
+  Impl::cuda_uvm_space_singleton().texture_object_attach( arg_ptr , arg_type_size , arg_desc , arg_tex_obj , arg_alloc_ptr , arg_offset );
+}
+
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+
+void * CudaHostPinnedSpace::allocate( const std::string & label , const size_t size )
+{
+  return Impl::cuda_host_pinned_space_singleton().allocate( label , size );
+}
+
+void CudaHostPinnedSpace::decrement( const void * ptr )
+{
+  Impl::cuda_host_pinned_space_singleton().decrement( ptr );
+}
+
+
+void CudaHostPinnedSpace::increment( const void * ptr )
+{
+  Impl::cuda_host_pinned_space_singleton().increment( ptr );
+}
+
+int CudaHostPinnedSpace::count( const void * ptr ) {
+  if ( ! HostSpace::in_parallel() ) {
+    return Impl::cuda_uvm_space_singleton().count(ptr);
+  }
+  else {
+    Kokkos::Impl::throw_runtime_exception( std::string("Kokkos::CudaHostPinnedSpace::count called within a parallel functor") );
+    return -1;
+  }
+}
+
+void CudaHostPinnedSpace::print_memory_view( std::ostream & oss )
+{
+  Impl::cuda_host_pinned_space_singleton().print( oss , std::string("  ") );
+}
+
+std::string CudaHostPinnedSpace::query_label( const void * p )
+{
+  return std::string( Impl::cuda_host_pinned_space_singleton().query_label(p) );
+}
+
+} // namespace Kokkos
+
+#endif // KOKKOS_HAVE_CUDA
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp
new file mode 100755
index 0000000000..87a2e95ed5
--- /dev/null
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp
@@ -0,0 +1,670 @@
+/*
+//@HEADER
+// ************************************************************************
+// 
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov) 
+// 
+// ************************************************************************
+//@HEADER
+*/
+
+/*--------------------------------------------------------------------------*/
+/* Kokkos interfaces */
+
+#include <Kokkos_Core.hpp>
+
+/* only compile this file if CUDA is enabled for Kokkos */
+#ifdef KOKKOS_HAVE_CUDA
+
+#include <Cuda/Kokkos_Cuda_Internal.hpp>
+#include <impl/Kokkos_Error.hpp>
+
+/*--------------------------------------------------------------------------*/
+/* Standard 'C' libraries */
+#include <stdlib.h>
+
+/* Standard 'C++' libraries */
+#include <vector>
+#include <iostream>
+#include <sstream>
+#include <string>
+
+#ifdef KOKKOS_CUDA_USE_RELOCATABLE_DEVICE_CODE
+__device__ __constant__
+Kokkos::Impl::CudaTraits::ConstantGlobalBufferType
+kokkos_impl_cuda_constant_memory_buffer ;
+#endif
+
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Impl {
+
+namespace {
+
+__global__
+void query_cuda_kernel_arch( int * d_arch )
+{
+#if defined( __CUDA_ARCH__ )
+  *d_arch = __CUDA_ARCH__ ;
+#else
+  *d_arch = 0 ;
+#endif
+}
+
+/** Query what compute capability is actually launched to the device: */
+int cuda_kernel_arch()
+{
+  int * d_arch = 0 ;
+  cudaMalloc( (void **) & d_arch , sizeof(int) );
+  query_cuda_kernel_arch<<<1,1>>>( d_arch );
+  int arch = 0 ;
+  cudaMemcpy( & arch , d_arch , sizeof(int) , cudaMemcpyDefault );
+  cudaFree( d_arch );
+  return arch ;
+}
+
+bool cuda_launch_blocking()
+{
+  const char * env = getenv("CUDA_LAUNCH_BLOCKING");
+
+  if (env == 0) return false;
+
+  return atoi(env);
+}
+
+}
+
+void cuda_device_synchronize()
+{
+  static const bool launch_blocking = cuda_launch_blocking();
+
+  if (!launch_blocking) {
+    CUDA_SAFE_CALL( cudaDeviceSynchronize() );
+  }
+}
+
+void cuda_internal_error_throw( cudaError e , const char * name, const char * file, const int line )
+{
+  std::ostringstream out ;
+  out << name << " error: " << cudaGetErrorString(e);
+  if (file) {
+    out << " " << file << ":" << line;
+  }
+  throw_runtime_exception( out.str() );
+}
+
+//----------------------------------------------------------------------------
+// Some significant cuda device properties:
+//
+// cudaDeviceProp::name                : Text label for device
+// cudaDeviceProp::major               : Device major number
+// cudaDeviceProp::minor               : Device minor number
+// cudaDeviceProp::warpSize            : number of threads per warp
+// cudaDeviceProp::multiProcessorCount : number of multiprocessors
+// cudaDeviceProp::sharedMemPerBlock   : capacity of shared memory per block
+// cudaDeviceProp::totalConstMem       : capacity of constant memory
+// cudaDeviceProp::totalGlobalMem      : capacity of global memory
+// cudaDeviceProp::maxGridSize[3]      : maximum grid size
+
+//
+//  Section 4.4.2.4 of the CUDA Toolkit Reference Manual
+//
+// struct cudaDeviceProp {
+//   char name[256];
+//   size_t totalGlobalMem;
+//   size_t sharedMemPerBlock;
+//   int regsPerBlock;
+//   int warpSize;
+//   size_t memPitch;
+//   int maxThreadsPerBlock;
+//   int maxThreadsDim[3];
+//   int maxGridSize[3];
+//   size_t totalConstMem;
+//   int major;
+//   int minor;
+//   int clockRate;
+//   size_t textureAlignment;
+//   int deviceOverlap;
+//   int multiProcessorCount;
+//   int kernelExecTimeoutEnabled;
+//   int integrated;
+//   int canMapHostMemory;
+//   int computeMode;
+//   int concurrentKernels;
+//   int ECCEnabled;
+//   int pciBusID;
+//   int pciDeviceID;
+//   int tccDriver;
+//   int asyncEngineCount;
+//   int unifiedAddressing;
+//   int memoryClockRate;
+//   int memoryBusWidth;
+//   int l2CacheSize;
+//   int maxThreadsPerMultiProcessor;
+// };
+
+
+namespace {
+
+
+
+class CudaInternalDevices {
+public:
+  enum { MAXIMUM_DEVICE_COUNT = 8 };
+  struct cudaDeviceProp  m_cudaProp[ MAXIMUM_DEVICE_COUNT ] ;
+  int                    m_cudaDevCount ;
+
+  CudaInternalDevices();
+
+  static const CudaInternalDevices & singleton();
+};
+
+CudaInternalDevices::CudaInternalDevices()
+{
+  // See 'cudaSetDeviceFlags' for host-device thread interaction
+  // Section 4.4.2.6 of the CUDA Toolkit Reference Manual
+
+  CUDA_SAFE_CALL (cudaGetDeviceCount( & m_cudaDevCount ) );
+
+  for ( int i = 0 ; i < m_cudaDevCount ; ++i ) {
+    CUDA_SAFE_CALL( cudaGetDeviceProperties( m_cudaProp + i , i ) );
+  }
+}
+
+const CudaInternalDevices & CudaInternalDevices::singleton()
+{
+  static CudaInternalDevices self ; return self ;
+}
+
+}
+
+//----------------------------------------------------------------------------
+
+class CudaInternal {
+private:
+
+  CudaInternal( const CudaInternal & );
+  CudaInternal & operator = ( const CudaInternal & );
+
+public:
+
+  typedef Cuda::size_type size_type ;
+
+  int         m_cudaDev ;
+  int         m_cudaArch ;
+  unsigned    m_maxWarpCount ;
+  unsigned    m_maxBlock ;
+  unsigned    m_maxSharedWords ;
+  size_type   m_scratchSpaceCount ;
+  size_type   m_scratchFlagsCount ;
+  size_type   m_scratchUnifiedCount ;
+  size_type   m_scratchUnifiedSupported ;
+  size_type   m_streamCount ;
+  size_type * m_scratchSpace ;
+  size_type * m_scratchFlags ;
+  size_type * m_scratchUnified ;
+  cudaStream_t * m_stream ;
+
+
+  static CudaInternal & singleton();
+
+  int verify_is_initialized( const char * const label ) const ;
+
+  int is_initialized() const
+    { return 0 != m_scratchSpace && 0 != m_scratchFlags ; }
+
+  void initialize( int cuda_device_id , int stream_count );
+  void finalize();
+
+  void print_configuration( std::ostream & ) const ;
+
+  ~CudaInternal();
+
+  CudaInternal()
+    : m_cudaDev( -1 )
+    , m_cudaArch( -1 )
+    , m_maxWarpCount( 0 )
+    , m_maxBlock( 0 ) 
+    , m_maxSharedWords( 0 )
+    , m_scratchSpaceCount( 0 )
+    , m_scratchFlagsCount( 0 )
+    , m_scratchUnifiedCount( 0 )
+    , m_scratchUnifiedSupported( 0 )
+    , m_streamCount( 0 )
+    , m_scratchSpace( 0 )
+    , m_scratchFlags( 0 )
+    , m_scratchUnified( 0 )
+    , m_stream( 0 )
+    {}
+
+  size_type * scratch_space( const size_type size );
+  size_type * scratch_flags( const size_type size );
+  size_type * scratch_unified( const size_type size );
+};
+
+//----------------------------------------------------------------------------
+
+
+void CudaInternal::print_configuration( std::ostream & s ) const
+{
+  const CudaInternalDevices & dev_info = CudaInternalDevices::singleton();
+
+#if defined( KOKKOS_HAVE_CUDA )
+    s << "macro  KOKKOS_HAVE_CUDA      : defined" << std::endl ;
+#endif
+#if defined( CUDA_VERSION )
+    s << "macro  CUDA_VERSION          = " << CUDA_VERSION
+      << " = version " << CUDA_VERSION / 1000
+      << "." << ( CUDA_VERSION % 1000 ) / 10
+      << std::endl ;
+#endif
+
+  for ( int i = 0 ; i < dev_info.m_cudaDevCount ; ++i ) {
+    s << "Kokkos::Cuda[ " << i << " ] "
+      << dev_info.m_cudaProp[i].name
+      << " capability " << dev_info.m_cudaProp[i].major << "." << dev_info.m_cudaProp[i].minor
+      << ", Total Global Memory: " << human_memory_size(dev_info.m_cudaProp[i].totalGlobalMem) 
+      << ", Shared Memory per Block: " << human_memory_size(dev_info.m_cudaProp[i].sharedMemPerBlock);
+    if ( m_cudaDev == i ) s << " : Selected" ;
+    s << std::endl ;
+  }
+}
+
+//----------------------------------------------------------------------------
+
+CudaInternal::~CudaInternal()
+{
+  if ( m_stream ||
+       m_scratchSpace ||
+       m_scratchFlags ||
+       m_scratchUnified ) {
+    std::cerr << "Kokkos::Cuda ERROR: Failed to call Kokkos::Cuda::finalize()"
+              << std::endl ;
+    std::cerr.flush();
+  }
+
+  m_cudaDev                 = -1 ;
+  m_cudaArch                = -1 ;
+  m_maxWarpCount            = 0 ;
+  m_maxBlock                = 0 ;
+  m_maxSharedWords          = 0 ;
+  m_scratchSpaceCount       = 0 ;
+  m_scratchFlagsCount       = 0 ;
+  m_scratchUnifiedCount     = 0 ;
+  m_scratchUnifiedSupported = 0 ;
+  m_streamCount             = 0 ;
+  m_scratchSpace            = 0 ;
+  m_scratchFlags            = 0 ;
+  m_scratchUnified          = 0 ;
+  m_stream                  = 0 ;
+}
+
+int CudaInternal::verify_is_initialized( const char * const label ) const
+{
+  if ( m_cudaDev < 0 ) {
+    std::cerr << "Kokkos::Cuda::" << label << " : ERROR device not initialized" << std::endl ;
+  }
+  return 0 <= m_cudaDev ;
+}
+
+CudaInternal & CudaInternal::singleton()
+{
+  static CudaInternal self ;
+  return self ;
+}
+
+void CudaInternal::initialize( int cuda_device_id , int stream_count )
+{
+  enum { WordSize = sizeof(size_type) };
+
+  if ( ! HostSpace::execution_space::is_initialized() ) {
+    const std::string msg("Cuda::initialize ERROR : HostSpace::execution_space is not initialized");
+    throw_runtime_exception( msg );
+  }
+
+  const CudaInternalDevices & dev_info = CudaInternalDevices::singleton();
+
+  const bool ok_init = 0 == m_scratchSpace || 0 == m_scratchFlags ;
+
+  const bool ok_id   = 0 <= cuda_device_id &&
+                            cuda_device_id < dev_info.m_cudaDevCount ;
+
+  // Need device capability 2.0 or better
+
+  const bool ok_dev = ok_id &&
+    ( 2 <= dev_info.m_cudaProp[ cuda_device_id ].major &&
+      0 <= dev_info.m_cudaProp[ cuda_device_id ].minor );
+
+  if ( ok_init && ok_dev ) {
+
+    const struct cudaDeviceProp & cudaProp =
+      dev_info.m_cudaProp[ cuda_device_id ];
+
+    m_cudaDev = cuda_device_id ;
+
+    CUDA_SAFE_CALL( cudaSetDevice( m_cudaDev ) );
+    CUDA_SAFE_CALL( cudaDeviceReset() );
+    Kokkos::Impl::cuda_device_synchronize();
+
+    // Query what compute capability architecture a kernel executes:
+    m_cudaArch = cuda_kernel_arch();
+
+    if ( m_cudaArch != cudaProp.major * 100 + cudaProp.minor * 10 ) {
+      std::cerr << "Kokkos::Cuda::initialize WARNING: running kernels compiled for compute capability "
+                << ( m_cudaArch / 100 ) << "." << ( ( m_cudaArch % 100 ) / 10 )
+                << " on device with compute capability "
+                << cudaProp.major << "." << cudaProp.minor
+                << " , this will likely reduce potential performance."
+                << std::endl ;
+    }
+
+    //----------------------------------
+    // Maximum number of warps,
+    // at most one warp per thread in a warp for reduction.
+
+    // HCE 2012-February :
+    // Found bug in CUDA 4.1 that sometimes a kernel launch would fail
+    // if the thread count == 1024 and a functor is passed to the kernel.
+    // Copying the kernel to constant memory and then launching with
+    // thread count == 1024 would work fine.
+    //
+    // HCE 2012-October :
+    // All compute capabilities support at least 16 warps (512 threads).
+    // However, we have found that 8 warps typically gives better performance.
+
+    m_maxWarpCount = 8 ;
+
+    // m_maxWarpCount = cudaProp.maxThreadsPerBlock / Impl::CudaTraits::WarpSize ;
+
+    if ( Impl::CudaTraits::WarpSize < m_maxWarpCount ) {
+      m_maxWarpCount = Impl::CudaTraits::WarpSize ;
+    }
+
+    m_maxSharedWords = cudaProp.sharedMemPerBlock / WordSize ;
+
+    //----------------------------------
+    // Maximum number of blocks:
+
+    m_maxBlock = m_cudaArch < 300 ? 65535 : cudaProp.maxGridSize[0] ;
+
+    //----------------------------------
+
+    m_scratchUnifiedSupported = cudaProp.unifiedAddressing ;
+
+    if ( ! m_scratchUnifiedSupported ) {
+      std::cout << "Kokkos::Cuda device "
+                << cudaProp.name << " capability "
+                << cudaProp.major << "." << cudaProp.minor
+                << " does not support unified virtual address space"
+                << std::endl ;
+    }
+
+    //----------------------------------
+    // Multiblock reduction uses scratch flags for counters
+    // and scratch space for partial reduction values.
+    // Allocate some initial space.  This will grow as needed.
+
+    {
+      const unsigned reduce_block_count = m_maxWarpCount * Impl::CudaTraits::WarpSize ;
+
+      (void) scratch_unified( 16 * sizeof(size_type) );
+      (void) scratch_flags( reduce_block_count * 2  * sizeof(size_type) );
+      (void) scratch_space( reduce_block_count * 16 * sizeof(size_type) );
+    }
+    //----------------------------------
+
+    if ( stream_count ) {
+      m_stream = (cudaStream_t*) malloc( stream_count * sizeof(cudaStream_t) );
+      m_streamCount = stream_count ;
+      for ( size_type i = 0 ; i < m_streamCount ; ++i ) m_stream[i] = 0 ;
+    }
+  }
+  else {
+
+    std::ostringstream msg ;
+    msg << "Kokkos::Cuda::initialize(" << cuda_device_id << ") FAILED" ;
+
+    if ( ! ok_init ) {
+      msg << " : Already initialized" ;
+    }
+    if ( ! ok_id ) {
+      msg << " : Device identifier out of range "
+          << "[0.." << dev_info.m_cudaDevCount << "]" ;
+    }
+    else if ( ! ok_dev ) {
+      msg << " : Device " ;
+      msg << dev_info.m_cudaProp[ cuda_device_id ].major ;
+      msg << "." ;
+      msg << dev_info.m_cudaProp[ cuda_device_id ].minor ;
+      msg << " has insufficient capability, required 2.0 or better" ;
+    }
+    Kokkos::Impl::throw_runtime_exception( msg.str() );
+  }
+}
+
+//----------------------------------------------------------------------------
+
+typedef Cuda::size_type ScratchGrain[ Impl::CudaTraits::WarpSize ] ;
+enum { sizeScratchGrain = sizeof(ScratchGrain) };
+
+
+Cuda::size_type *
+CudaInternal::scratch_flags( const Cuda::size_type size )
+{
+  if ( verify_is_initialized("scratch_flags") && m_scratchFlagsCount * sizeScratchGrain < size ) {
+
+    CudaSpace::decrement( m_scratchFlags );
+  
+    m_scratchFlagsCount = ( size + sizeScratchGrain - 1 ) / sizeScratchGrain ;
+
+    m_scratchFlags = (size_type *)
+      CudaSpace::allocate( std::string("InternalScratchFlags") , sizeof( ScratchGrain ) * m_scratchFlagsCount );
+
+    CUDA_SAFE_CALL( cudaMemset( m_scratchFlags , 0 , m_scratchFlagsCount * sizeScratchGrain ) );
+  }
+
+  return m_scratchFlags ;
+}
+
+Cuda::size_type *
+CudaInternal::scratch_space( const Cuda::size_type size )
+{
+  if ( verify_is_initialized("scratch_space") && m_scratchSpaceCount * sizeScratchGrain < size ) {
+
+    CudaSpace::decrement( m_scratchSpace );
+  
+    m_scratchSpaceCount = ( size + sizeScratchGrain - 1 ) / sizeScratchGrain ;
+
+    m_scratchSpace = (size_type *)
+      CudaSpace::allocate( std::string("InternalScratchSpace") , sizeof( ScratchGrain ) * m_scratchSpaceCount );
+  }
+
+  return m_scratchSpace ;
+}
+
+Cuda::size_type *
+CudaInternal::scratch_unified( const Cuda::size_type size )
+{
+  if ( verify_is_initialized("scratch_unified") &&
+       m_scratchUnifiedSupported && m_scratchUnifiedCount * sizeScratchGrain < size ) {
+
+    CudaHostPinnedSpace::decrement( m_scratchUnified );
+
+    m_scratchUnifiedCount = ( size + sizeScratchGrain - 1 ) / sizeScratchGrain ;
+
+    m_scratchUnified = (size_type *)
+      CudaHostPinnedSpace::allocate( std::string("InternalScratchUnified") , sizeof( ScratchGrain ) * m_scratchUnifiedCount );
+  }
+
+  return m_scratchUnified ;
+}
+
+//----------------------------------------------------------------------------
+
+void CudaInternal::finalize()
+{
+  if ( 0 != m_scratchSpace || 0 != m_scratchFlags ) {
+
+    if ( m_stream ) {
+      for ( size_type i = 1 ; i < m_streamCount ; ++i ) {
+        cudaStreamDestroy( m_stream[i] );
+        m_stream[i] = 0 ;
+      }
+      free( m_stream );
+    }
+
+    CudaSpace::decrement( m_scratchSpace );
+    CudaSpace::decrement( m_scratchFlags );
+    CudaHostPinnedSpace::decrement( m_scratchUnified );
+  
+    m_cudaDev             = -1 ;
+    m_maxWarpCount        = 0 ;
+    m_maxBlock            = 0 ; 
+    m_maxSharedWords      = 0 ;
+    m_scratchSpaceCount   = 0 ;
+    m_scratchFlagsCount   = 0 ;
+    m_scratchUnifiedCount = 0 ;
+    m_streamCount         = 0 ;
+    m_scratchSpace        = 0 ;
+    m_scratchFlags        = 0 ;
+    m_scratchUnified      = 0 ;
+    m_stream              = 0 ;
+  }
+}
+
+//----------------------------------------------------------------------------
+
+Cuda::size_type cuda_internal_maximum_warp_count()
+{ return CudaInternal::singleton().m_maxWarpCount ; }
+
+Cuda::size_type cuda_internal_maximum_grid_count()
+{ return CudaInternal::singleton().m_maxBlock ; }
+
+Cuda::size_type cuda_internal_maximum_shared_words()
+{ return CudaInternal::singleton().m_maxSharedWords ; }
+
+Cuda::size_type * cuda_internal_scratch_space( const Cuda::size_type size )
+{ return CudaInternal::singleton().scratch_space( size ); }
+
+Cuda::size_type * cuda_internal_scratch_flags( const Cuda::size_type size )
+{ return CudaInternal::singleton().scratch_flags( size ); }
+
+Cuda::size_type * cuda_internal_scratch_unified( const Cuda::size_type size )
+{ return CudaInternal::singleton().scratch_unified( size ); }
+
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+Cuda::size_type Cuda::detect_device_count()
+{ return Impl::CudaInternalDevices::singleton().m_cudaDevCount ; }
+
+int Cuda::is_initialized()
+{ return Impl::CudaInternal::singleton().is_initialized(); }
+
+void Cuda::initialize( const Cuda::SelectDevice config , size_t num_instances )
+{ Impl::CudaInternal::singleton().initialize( config.cuda_device_id , num_instances ); }
+
+std::vector<unsigned>
+Cuda::detect_device_arch()
+{
+  const Impl::CudaInternalDevices & s = Impl::CudaInternalDevices::singleton();
+
+  std::vector<unsigned> output( s.m_cudaDevCount );
+
+  for ( int i = 0 ; i < s.m_cudaDevCount ; ++i ) {
+    output[i] = s.m_cudaProp[i].major * 100 + s.m_cudaProp[i].minor ;
+  }
+
+  return output ;
+}
+
+Cuda::size_type Cuda::device_arch()
+{
+  const int dev_id = Impl::CudaInternal::singleton().m_cudaDev ;
+
+  int dev_arch = 0 ;
+
+  if ( 0 <= dev_id ) {
+    const struct cudaDeviceProp & cudaProp =
+      Impl::CudaInternalDevices::singleton().m_cudaProp[ dev_id ] ;
+
+    dev_arch = cudaProp.major * 100 + cudaProp.minor ;
+  }
+
+  return dev_arch ;
+}
+
+void Cuda::finalize()
+{ Impl::CudaInternal::singleton().finalize(); }
+
+Cuda::Cuda()
+  : m_device( Impl::CudaInternal::singleton().m_cudaDev )
+  , m_stream( 0 )
+{
+  Impl::CudaInternal::singleton().verify_is_initialized( "Cuda instance constructor" );
+}
+
+Cuda::Cuda( const int instance_id )
+  : m_device( Impl::CudaInternal::singleton().m_cudaDev )
+  , m_stream(
+      Impl::CudaInternal::singleton().verify_is_initialized( "Cuda instance constructor" )
+        ? Impl::CudaInternal::singleton().m_stream[ instance_id % Impl::CudaInternal::singleton().m_streamCount ]
+        : 0 )
+{}
+
+void Cuda::print_configuration( std::ostream & s , const bool )
+{ Impl::CudaInternal::singleton().print_configuration( s ); }
+
+bool Cuda::sleep() { return false ; }
+
+bool Cuda::wake() { return true ; }
+
+void Cuda::fence()
+{ 
+  Kokkos::Impl::cuda_device_synchronize();
+}
+
+} // namespace Kokkos
+
+#endif // KOKKOS_HAVE_CUDA
+//----------------------------------------------------------------------------
+
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Internal.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Internal.hpp
new file mode 100755
index 0000000000..284e71decd
--- /dev/null
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Internal.hpp
@@ -0,0 +1,171 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_CUDA_INTERNAL_HPP
+#define KOKKOS_CUDA_INTERNAL_HPP
+
+namespace Kokkos {
+namespace Impl {
+
+void cuda_internal_error_throw( cudaError e , const char * name, const char * file = NULL, const int line = 0 );
+
+void cuda_device_synchronize();
+
+inline
+void cuda_internal_safe_call( cudaError e , const char * name, const char * file = NULL, const int line = 0)
+{
+  if ( cudaSuccess != e ) { cuda_internal_error_throw( e , name, file, line ); }
+}
+
+template<class DriverType>
+int cuda_get_max_block_size(const typename DriverType::functor_type & f) {
+#if ( CUDA_VERSION < 6050 )
+  return 256;
+#else
+  bool Large = ( CudaTraits::ConstantMemoryUseThreshold < sizeof(DriverType) );
+
+  int numBlocks;
+  if(Large) {
+    int blockSize=32;
+    int sharedmem = FunctorTeamShmemSize< typename DriverType::functor_type  >::value( f , blockSize );
+    cudaOccupancyMaxActiveBlocksPerMultiprocessor(
+        &numBlocks,
+        cuda_parallel_launch_constant_memory<DriverType>,
+        blockSize,
+        sharedmem);
+
+    while (blockSize<1024 && numBlocks>0) {
+      blockSize*=2;
+      sharedmem = FunctorTeamShmemSize< typename DriverType::functor_type  >::value( f , blockSize );
+
+      cudaOccupancyMaxActiveBlocksPerMultiprocessor(
+          &numBlocks,
+          cuda_parallel_launch_constant_memory<DriverType>,
+          blockSize,
+          sharedmem);
+    }
+    if(numBlocks>0) return blockSize;
+    else return blockSize/2;
+  } else {
+    int blockSize=32;
+    int sharedmem = FunctorTeamShmemSize< typename DriverType::functor_type  >::value( f , blockSize );
+    cudaOccupancyMaxActiveBlocksPerMultiprocessor(
+        &numBlocks,
+        cuda_parallel_launch_local_memory<DriverType>,
+        blockSize,
+        sharedmem);
+
+    while (blockSize<1024 && numBlocks>0) {
+      blockSize*=2;
+      sharedmem = FunctorTeamShmemSize< typename DriverType::functor_type  >::value( f , blockSize );
+
+      cudaOccupancyMaxActiveBlocksPerMultiprocessor(
+          &numBlocks,
+          cuda_parallel_launch_local_memory<DriverType>,
+          blockSize,
+          sharedmem);
+    }
+    if(numBlocks>0) return blockSize;
+    else return blockSize/2;
+  }
+#endif
+}
+
+template<class DriverType>
+int cuda_get_opt_block_size(const typename DriverType::functor_type & f) {
+#if ( CUDA_VERSION < 6050 )
+  return 256;
+#else
+  bool Large = ( CudaTraits::ConstantMemoryUseThreshold < sizeof(DriverType) );
+
+  int blockSize=16;
+  int numBlocks;
+  int sharedmem;
+  int maxOccupancy=0;
+  int bestBlockSize=0;
+
+  if(Large) {
+    while(blockSize<1024) {
+      blockSize*=2;
+
+      //calculate the occupancy with that optBlockSize and check whether its larger than the largest one found so far
+      sharedmem = FunctorTeamShmemSize< typename DriverType::functor_type  >::value( f , blockSize );
+      cudaOccupancyMaxActiveBlocksPerMultiprocessor(
+              &numBlocks,
+              cuda_parallel_launch_constant_memory<DriverType>,
+              blockSize,
+              sharedmem);
+      if(maxOccupancy < numBlocks*blockSize) {
+        maxOccupancy = numBlocks*blockSize;
+        bestBlockSize = blockSize;
+      }
+    }
+  } else {
+    while(blockSize<1024) {
+      blockSize*=2;
+      sharedmem = FunctorTeamShmemSize< typename DriverType::functor_type  >::value( f , blockSize );
+
+      cudaOccupancyMaxActiveBlocksPerMultiprocessor(
+              &numBlocks,
+              cuda_parallel_launch_local_memory<DriverType>,
+              blockSize,
+              sharedmem);
+
+      if(maxOccupancy < numBlocks*blockSize) {
+        maxOccupancy = numBlocks*blockSize;
+        bestBlockSize = blockSize;
+      }
+    }
+  }
+  return bestBlockSize;
+#endif
+}
+
+}
+}
+
+#define CUDA_SAFE_CALL( call )  \
+	Kokkos::Impl::cuda_internal_safe_call( call , #call, __FILE__, __LINE__ )
+
+#endif /* #ifndef KOKKOS_CUDA_INTERNAL_HPP */
+
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp
new file mode 100755
index 0000000000..1faf52ba61
--- /dev/null
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp
@@ -0,0 +1,1591 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_CUDA_PARALLEL_HPP
+#define KOKKOS_CUDA_PARALLEL_HPP
+
+#include <iostream>
+#include <stdio.h>
+
+#if defined( __CUDACC__ )
+
+#include <utility>
+#include <Kokkos_Parallel.hpp>
+
+#include <Cuda/Kokkos_CudaExec.hpp>
+#include <Cuda/Kokkos_Cuda_ReduceScan.hpp>
+#include <Cuda/Kokkos_Cuda_Internal.hpp>
+#include <Kokkos_Vectorization.hpp>
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template< typename Type >
+struct CudaJoinFunctor {
+  typedef Type value_type ;
+
+  KOKKOS_INLINE_FUNCTION
+  static void join( volatile value_type & update ,
+                    volatile const value_type & input )
+    { update += input ; }
+};
+
+class CudaTeamMember {
+private:
+
+  typedef Kokkos::Cuda                           execution_space ;
+  typedef execution_space::scratch_memory_space  scratch_memory_space ;
+
+  void                * m_team_reduce ;
+  scratch_memory_space  m_team_shared ;
+  int                   m_league_rank ;
+  int                   m_league_size ;
+
+public:
+
+#if defined( __CUDA_ARCH__ )
+
+  __device__ inline
+  const execution_space::scratch_memory_space & team_shmem() const
+    { return m_team_shared ; }
+
+  __device__ inline int league_rank() const { return m_league_rank ; }
+  __device__ inline int league_size() const { return m_league_size ; }
+  __device__ inline int team_rank() const { return threadIdx.y ; }
+  __device__ inline int team_size() const { return blockDim.y ; }
+
+  __device__ inline void team_barrier() const { __syncthreads(); }
+
+  template<class ValueType>
+  __device__ inline void team_broadcast(ValueType& value, const int& thread_id) const {
+    __shared__ ValueType sh_val;
+    if(threadIdx.x == 0 && threadIdx.y == thread_id) {
+      sh_val = val;
+    }
+    team_barrier();
+    val = sh_val;
+  }
+
+#ifdef KOKKOS_HAVE_CXX11
+  template< class ValueType, class JoinOp >
+  __device__ inline
+  typename JoinOp::value_type team_reduce( const ValueType & value
+                                         , const JoinOp & op_in ) const
+    {
+      typedef JoinLambdaAdapter<ValueType,JoinOp> JoinOpFunctor ;
+      const JoinOpFunctor op(op_in);
+      ValueType * const base_data = (ValueType *) m_team_reduce ;
+#else
+  template< class JoinOp >
+  __device__ inline
+  typename JoinOp::value_type team_reduce( const typename JoinOp::value_type & value
+                                         , const JoinOp & op ) const
+    {
+      typedef JoinOp JoinOpFunctor ;
+      typename JoinOp::value_type * const base_data = (typename JoinOp::value_type *) m_team_reduce ;
+#endif
+
+      __syncthreads(); // Don't write in to shared data until all threads have entered this function
+
+      if ( 0 == threadIdx.y ) { base_data[0] = 0 ; }
+
+      base_data[ threadIdx.y ] = value ;
+
+      Impl::cuda_intra_block_reduce_scan<false,JoinOpFunctor,void>( op , base_data );
+
+      return base_data[ blockDim.y - 1 ];
+    }
+
+  /** \brief  Intra-team exclusive prefix sum with team_rank() ordering
+   *          with intra-team non-deterministic ordering accumulation.
+   *
+   *  The global inter-team accumulation value will, at the end of the
+   *  league's parallel execution, be the scan's total.
+   *  Parallel execution ordering of the league's teams is non-deterministic.
+   *  As such the base value for each team's scan operation is similarly
+   *  non-deterministic.
+   */
+  template< typename Type >
+  __device__ inline Type team_scan( const Type & value , Type * const global_accum ) const
+    {
+      Type * const base_data = (Type *) m_team_reduce ;
+
+      __syncthreads(); // Don't write in to shared data until all threads have entered this function
+
+      if ( 0 == threadIdx.y ) { base_data[0] = 0 ; }
+
+      base_data[ threadIdx.y + 1 ] = value ;
+
+      Impl::cuda_intra_block_reduce_scan<true,Impl::CudaJoinFunctor<Type>,void>( Impl::CudaJoinFunctor<Type>() , base_data + 1 );
+
+      if ( global_accum ) {
+        if ( blockDim.y == threadIdx.y + 1 ) {
+          base_data[ blockDim.y ] = atomic_fetch_add( global_accum , base_data[ blockDim.y ] );
+        }
+        __syncthreads(); // Wait for atomic
+        base_data[ threadIdx.y ] += base_data[ blockDim.y ] ;
+      }
+
+      return base_data[ threadIdx.y ];
+    }
+
+  /** \brief  Intra-team exclusive prefix sum with team_rank() ordering.
+   *
+   *  The highest rank thread can compute the reduction total as
+   *    reduction_total = dev.team_scan( value ) + value ;
+   */
+  template< typename Type >
+  __device__ inline Type team_scan( const Type & value ) const
+    { return this->template team_scan<Type>( value , 0 ); }
+
+
+#ifdef KOKKOS_HAVE_CXX11
+  template< class Operation >
+  __device__ inline void vector_single(const Operation & op) const {
+    if(threadIdx.x == 0)
+      op();
+  }
+
+  template< class Operation, typename ValueType>
+  __device__ inline void vector_single(const Operation & op, ValueType& bcast) const {
+    if(threadIdx.x == 0)
+      op();
+    bcast = shfl(bcast,0,blockDim.x);
+  }
+
+#endif
+
+  //----------------------------------------
+  // Private for the driver
+
+  __device__ inline
+  CudaTeamMember( void * shared
+                , const int shared_begin
+                , const int shared_size
+                , const int arg_league_rank
+                , const int arg_league_size )
+    : m_team_reduce( shared )
+    , m_team_shared( ((char *)shared) + shared_begin , shared_size )
+    , m_league_rank( arg_league_rank ) 
+    , m_league_size( arg_league_size ) 
+    {}
+
+#else
+
+  const execution_space::scratch_memory_space & team_shmem() const {return m_team_shared;}
+
+  int league_rank() const {return 0;}
+  int league_size() const {return 1;}
+  int team_rank() const {return 0;}
+  int team_size() const {return 1;}
+
+  void team_barrier() const {}
+  template<class ValueType>
+  void team_broadcast(ValueType& value, const int& thread_id) const {}
+
+  template< class JoinOp >
+  typename JoinOp::value_type team_reduce( const typename JoinOp::value_type & value
+                                         , const JoinOp & op ) const {return typename JoinOp::value_type();}
+
+  template< typename Type >
+  Type team_scan( const Type & value , Type * const global_accum ) const {return Type();}
+
+  template< typename Type >
+  Type team_scan( const Type & value ) const {return Type();}
+
+#ifdef KOKKOS_HAVE_CXX11
+  template< class Operation >
+  void vector_single(const Operation & op) const {}
+
+  template< class Operation , typename ValueType>
+  void vector_single(const Operation & op, ValueType& val) const {}
+#endif
+  //----------------------------------------
+  // Private for the driver
+
+  CudaTeamMember( void * shared
+                , const int shared_begin
+                , const int shared_end
+                , const int arg_league_rank
+                , const int arg_league_size );
+
+#endif /* #if ! defined( __CUDA_ARCH__ ) */
+
+};
+
+} // namespace Impl
+
+template< class Arg0 , class Arg1 >
+class TeamPolicy< Arg0 , Arg1 , Kokkos::Cuda >
+{
+private:
+
+  enum { MAX_WARP = 8 };
+
+  const int m_league_size ;
+  const int m_team_size ;
+  const int m_vector_length ;
+
+public:
+
+  //! Tag this class as a kokkos execution policy
+  typedef TeamPolicy     execution_policy ;
+
+  //! Execution space of this execution policy
+  typedef Kokkos::Cuda  execution_space ;
+
+  typedef typename
+    Impl::if_c< ! Impl::is_same< Kokkos::Cuda , Arg0 >::value , Arg0 , Arg1 >::type
+      work_tag ;
+
+  //----------------------------------------
+
+  template< class FunctorType >
+  inline static
+  int team_size_max( const FunctorType & functor )
+    {
+      int n = MAX_WARP * Impl::CudaTraits::WarpSize ;
+
+      for ( ; n ; n >>= 1 ) {
+        const int shmem_size =
+          /* for global reduce */ Impl::cuda_single_inter_block_reduce_scan_shmem<false,FunctorType,work_tag>( functor , n )
+          /* for team   reduce */ + ( n + 2 ) * sizeof(double)
+          /* for team   shared */ + Impl::FunctorTeamShmemSize< FunctorType >::value( functor , n );
+
+        if ( shmem_size < Impl::CudaTraits::SharedMemoryCapacity ) break ;
+      }
+
+      return n ;
+    }
+
+  template< class FunctorType >
+  static int team_size_recommended( const FunctorType & functor )
+    { return team_size_max( functor ); }
+
+  inline static
+  int vector_length_max()
+    { return Impl::CudaTraits::WarpSize; }
+
+  //----------------------------------------
+
+  inline int vector_length()   const { return m_vector_length ; }
+  inline int team_size()   const { return m_team_size ; }
+  inline int league_size() const { return m_league_size ; }
+
+  /** \brief  Specify league size, request team size */
+  TeamPolicy( execution_space & , int league_size , int team_size_request , int vector_length_request = 1 )
+    : m_league_size( league_size )
+    , m_team_size( team_size_request )
+    , m_vector_length ( vector_length_request )
+    {
+      // Allow only power-of-two vector_length
+      int check = 0;
+      for(int k = 1; k < vector_length_max(); k*=2)
+        if(k == vector_length_request)
+          check = 1;
+      if(!check)
+        Impl::throw_runtime_exception( "Requested non-power-of-two vector length for TeamPolicy.");
+
+      // Make sure league size is permissable
+      if(league_size >= int(Impl::cuda_internal_maximum_grid_count()))
+        Impl::throw_runtime_exception( "Requested too large league_size for TeamPolicy on Cuda execution space.");
+    }
+
+  TeamPolicy( int league_size , int team_size_request , int vector_length_request = 1 )
+    : m_league_size( league_size )
+    , m_team_size( team_size_request )
+    , m_vector_length ( vector_length_request )
+    {
+      // Allow only power-of-two vector_length
+      int check = 0;
+      for(int k = 1; k < vector_length_max(); k*=2)
+        if(k == vector_length_request)
+          check = 1;
+      if(!check)
+        Impl::throw_runtime_exception( "Requested non-power-of-two vector length for TeamPolicy.");
+
+      // Make sure league size is permissable
+      if(league_size >= int(Impl::cuda_internal_maximum_grid_count()))
+        Impl::throw_runtime_exception( "Requested too large league_size for TeamPolicy on Cuda execution space.");
+
+    }
+
+  typedef Kokkos::Impl::CudaTeamMember member_type ;
+};
+
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template< class FunctorType , class Arg0 , class Arg1 , class Arg2 >
+class ParallelFor< FunctorType , Kokkos::RangePolicy< Arg0 , Arg1 , Arg2 , Kokkos::Cuda > >
+{
+private:
+
+  typedef Kokkos::RangePolicy< Arg0 , Arg1 , Arg2 , Kokkos::Cuda > Policy ;
+
+  const FunctorType  m_functor ;
+  const Policy       m_policy ;  
+
+  ParallelFor();
+  ParallelFor & operator = ( const ParallelFor & );
+
+  template< class Tag >
+  inline static
+  __device__
+  void driver( const FunctorType & functor
+             , typename Impl::enable_if< Impl::is_same< Tag , void >::value
+               , typename Policy::member_type const & >::type iwork
+             )
+    { functor( iwork ); }
+
+  template< class Tag >
+  inline static
+  __device__
+  void driver( const FunctorType & functor
+             , typename Impl::enable_if< ! Impl::is_same< Tag , void >::value
+               , typename Policy::member_type const & >::type iwork
+             )
+    { functor( Tag() , iwork ); }
+
+public:
+
+  typedef FunctorType functor_type ;
+
+  inline
+  __device__
+  void operator()(void) const
+    {
+      const typename Policy::member_type work_stride = blockDim.y * gridDim.x ;
+      const typename Policy::member_type work_end    = m_policy.end();
+
+      for ( typename Policy::member_type
+              iwork =  m_policy.begin() + threadIdx.y + blockDim.y * blockIdx.x ;
+              iwork <  work_end ;
+              iwork += work_stride ) {
+        ParallelFor::template driver< typename Policy::work_tag >( m_functor, iwork );
+      }
+    }
+
+  ParallelFor( const FunctorType  & functor ,
+               const Policy       & policy )
+    : m_functor( functor )
+    , m_policy(  policy )
+    {
+      const dim3 block(  1 , CudaTraits::WarpSize * cuda_internal_maximum_warp_count(), 1);
+      const dim3 grid( std::min( ( int( policy.end() - policy.begin() ) + block.y - 1 ) / block.y
+                               , cuda_internal_maximum_grid_count() )
+                     , 1 , 1);
+
+      CudaParallelLaunch< ParallelFor >( *this , grid , block , 0 );
+    }
+};
+
+template< class FunctorType , class Arg0 , class Arg1 >
+class ParallelFor< FunctorType , Kokkos::TeamPolicy< Arg0 , Arg1 , Kokkos::Cuda > >
+{
+private:
+
+  typedef Kokkos::TeamPolicy< Arg0 , Arg1 , Kokkos::Cuda >   Policy ;
+
+public:
+
+  typedef FunctorType      functor_type ;
+  typedef Cuda::size_type  size_type ;
+
+private:
+
+  // Algorithmic constraints: blockDim.y is a power of two AND blockDim.y == blockDim.z == 1
+  // shared memory utilization:
+  //
+  //  [ team   reduce space ]
+  //  [ team   shared space ]
+  //
+
+  const FunctorType m_functor ;
+  size_type         m_shmem_begin ;
+  size_type         m_shmem_size ;
+  size_type         m_league_size ;
+
+  template< class TagType >
+  KOKKOS_FORCEINLINE_FUNCTION
+  void driver( typename Impl::enable_if< Impl::is_same< TagType , void >::value ,
+                 const typename Policy::member_type & >::type member ) const
+    { m_functor( member ); }
+
+  template< class TagType >
+  KOKKOS_FORCEINLINE_FUNCTION
+  void driver( typename Impl::enable_if< ! Impl::is_same< TagType , void >::value ,
+                 const typename Policy::member_type & >::type  member ) const
+    { m_functor( TagType() , member ); }
+
+public:
+
+  __device__ inline
+  void operator()(void) const
+  {
+    // Iterate this block through the league
+    for ( int league_rank = blockIdx.x ; league_rank < m_league_size ; league_rank += gridDim.x ) {
+
+      ParallelFor::template driver< typename Policy::work_tag >(
+        typename Policy::member_type( kokkos_impl_cuda_shared_memory<void>()
+                                    , m_shmem_begin
+                                    , m_shmem_size
+                                    , league_rank
+                                    , m_league_size ) );
+    }
+  }
+
+
+  ParallelFor( const FunctorType  & functor 
+             , const Policy       & policy 
+             )
+  : m_functor( functor )
+  , m_shmem_begin( sizeof(double) * ( policy.team_size() + 2 ) )
+  , m_shmem_size( FunctorTeamShmemSize< FunctorType >::value( functor , policy.team_size() ) )
+  , m_league_size( policy.league_size() )
+  {
+    // Functor's reduce memory, team scan memory, and team shared memory depend upon team size.
+
+    const int shmem_size_total = m_shmem_begin + m_shmem_size ;
+
+    if ( CudaTraits::SharedMemoryCapacity < shmem_size_total ) {
+      Kokkos::Impl::throw_runtime_exception(std::string("Kokkos::Impl::ParallelFor< Cuda > insufficient shared memory"));
+    }
+
+    const dim3 grid( int(policy.league_size()) , 1 , 1 );
+    const dim3 block( policy.vector_length() , policy.team_size() , 1 );
+
+    CudaParallelLaunch< ParallelFor >( *this, grid, block, shmem_size_total ); // copy to device and execute
+  }
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template< class FunctorType , class Arg0 , class Arg1 , class Arg2 >
+class ParallelReduce< FunctorType , Kokkos::RangePolicy< Arg0 , Arg1 , Arg2 , Kokkos::Cuda > >
+{
+private:
+
+  typedef Kokkos::RangePolicy<Arg0,Arg1,Arg2, Kokkos::Cuda >         Policy ;
+  typedef typename Policy::WorkRange                                 work_range ;
+  typedef typename Policy::work_tag                                  work_tag ;
+  typedef Kokkos::Impl::FunctorValueTraits< FunctorType , work_tag > ValueTraits ;
+  typedef Kokkos::Impl::FunctorValueInit<   FunctorType , work_tag > ValueInit ;
+
+public:
+
+  typedef typename ValueTraits::pointer_type    pointer_type ;
+  typedef typename ValueTraits::value_type      value_type ;
+  typedef typename ValueTraits::reference_type  reference_type ;
+  typedef FunctorType                           functor_type ;
+  typedef Cuda::size_type                       size_type ;
+
+  // Algorithmic constraints: blockSize is a power of two AND blockDim.y == blockDim.z == 1
+
+  const FunctorType m_functor ;
+  const Policy      m_policy ;
+  size_type *       m_scratch_space ;
+  size_type *       m_scratch_flags ;
+  size_type *       m_unified_space ;
+
+  // Determine block size constrained by shared memory:
+  static inline
+  unsigned local_block_size( const FunctorType & f )
+    {
+      unsigned n = CudaTraits::WarpSize * 8 ;
+      while ( n && CudaTraits::SharedMemoryCapacity < cuda_single_inter_block_reduce_scan_shmem<false,FunctorType,work_tag>( f , n ) ) { n >>= 1 ; }
+      return n ;
+    }
+
+  template< class Tag >
+  inline static
+  __device__
+  void driver( const FunctorType & functor
+             , typename Impl::enable_if< Impl::is_same< Tag , void >::value
+               , typename Policy::member_type const & >::type iwork
+             , reference_type value )
+    { functor( iwork , value ); }
+
+  template< class Tag >
+  inline static
+  __device__
+  void driver( const FunctorType & functor
+             , typename Impl::enable_if< ! Impl::is_same< Tag , void >::value
+               , typename Policy::member_type const & >::type iwork
+             , reference_type value )
+    { functor( Tag() , iwork , value ); }
+
+#ifndef KOKKOS_EXPERIMENTAL_CUDA_SHFL_REDUCTION
+  __device__ inline
+  void operator()(void) const
+  {
+    const integral_nonzero_constant< size_type , ValueTraits::StaticValueSize / sizeof(size_type) >
+      word_count( ValueTraits::value_size( m_functor ) / sizeof(size_type) );
+
+    {
+      reference_type value =
+        ValueInit::init( m_functor , kokkos_impl_cuda_shared_memory<size_type>() + threadIdx.y * word_count.value );
+
+      // Number of blocks is bounded so that the reduction can be limited to two passes.
+      // Each thread block is given an approximately equal amount of work to perform.
+      // Accumulate the values for this block.
+      // The accumulation ordering does not match the final pass, but is arithmatically equivalent.
+
+      const work_range range( m_policy , blockIdx.x , gridDim.x );
+
+      for ( typename work_range::member_type iwork = range.begin() + threadIdx.y , iwork_end = range.end() ;
+            iwork < iwork_end ; iwork += blockDim.y ) {
+        ParallelReduce::template driver< work_tag >( m_functor , iwork , value );
+      }
+    }
+
+    // Reduce with final value at blockDim.y - 1 location.
+    if ( cuda_single_inter_block_reduce_scan<false,FunctorType,work_tag>(
+           m_functor , blockIdx.x , gridDim.x ,
+           kokkos_impl_cuda_shared_memory<size_type>() , m_scratch_space , m_scratch_flags ) ) {
+
+      // This is the final block with the final result at the final threads' location
+
+      size_type * const shared = kokkos_impl_cuda_shared_memory<size_type>() + ( blockDim.y - 1 ) * word_count.value ;
+      size_type * const global = m_unified_space ? m_unified_space : m_scratch_space ;
+
+      if ( threadIdx.y == 0 ) {
+        Kokkos::Impl::FunctorFinal< FunctorType , work_tag >::final( m_functor , shared );
+      }
+
+      if ( CudaTraits::WarpSize < word_count.value ) { __syncthreads(); }
+
+      for ( unsigned i = threadIdx.y ; i < word_count.value ; i += blockDim.y ) { global[i] = shared[i]; }
+    }
+  }
+#else
+  __device__ inline
+   void operator()(void) const
+   {
+
+     value_type value = 0;
+
+     // Number of blocks is bounded so that the reduction can be limited to two passes.
+     // Each thread block is given an approximately equal amount of work to perform.
+     // Accumulate the values for this block.
+     // The accumulation ordering does not match the final pass, but is arithmatically equivalent.
+
+     const Policy range( m_policy , blockIdx.x , gridDim.x );
+
+     for ( typename Policy::member_type iwork = range.begin() + threadIdx.y , iwork_end = range.end() ;
+           iwork < iwork_end ; iwork += blockDim.y ) {
+       ParallelReduce::template driver< work_tag >( m_functor , iwork , value );
+     }
+
+     pointer_type const result = (pointer_type) (m_unified_space ? m_unified_space : m_scratch_space) ;
+     int max_active_thread = range.end()-range.begin() < blockDim.y ? range.end() - range.begin():blockDim.y;
+     max_active_thread = max_active_thread == 0?blockDim.y:max_active_thread;
+     if(Impl::cuda_inter_block_reduction<FunctorType,Impl::JoinAdd<value_type> >
+            (value,Impl::JoinAdd<value_type>(),m_scratch_space,result,m_scratch_flags,max_active_thread)) {
+       const unsigned id = threadIdx.y*blockDim.x + threadIdx.x;
+       if(id==0) {
+         Kokkos::Impl::FunctorFinal< FunctorType , work_tag >::final( m_functor , (void*) &value );
+         *result = value;
+       }
+     }
+   }
+#endif
+  template< class HostViewType >
+  ParallelReduce( const FunctorType  & functor 
+                , const Policy       & policy 
+                , const HostViewType & result
+                )
+  : m_functor( functor )
+  , m_policy(  policy )
+  , m_scratch_space( 0 )
+  , m_scratch_flags( 0 )
+  , m_unified_space( 0 )
+  {
+    const int block_size  = local_block_size( functor );
+    const int block_count = std::min( int(block_size)
+                                    , ( int(policy.end() - policy.begin()) + block_size - 1 ) / block_size
+                                    );
+
+    m_scratch_space = cuda_internal_scratch_space( ValueTraits::value_size( functor ) * block_count );
+    m_scratch_flags = cuda_internal_scratch_flags( sizeof(size_type) );
+    m_unified_space = cuda_internal_scratch_unified( ValueTraits::value_size( functor ) );
+
+    const dim3 grid( block_count , 1 , 1 );
+    const dim3 block( 1 , block_size , 1 ); // REQUIRED DIMENSIONS ( 1 , N , 1 )
+#ifdef KOKKOS_EXPERIMENTAL_CUDA_SHFL_REDUCTION
+    const int shmem = 0;
+#else
+    const int shmem = cuda_single_inter_block_reduce_scan_shmem<false,FunctorType,work_tag>( m_functor , block.y );
+#endif
+
+    CudaParallelLaunch< ParallelReduce >( *this, grid, block, shmem ); // copy to device and execute
+
+    Cuda::fence();
+
+    if ( result.ptr_on_device() ) {
+      if ( m_unified_space ) {
+        const int count = ValueTraits::value_count( m_functor );
+        for ( int i = 0 ; i < count ; ++i ) { result.ptr_on_device()[i] = pointer_type(m_unified_space)[i] ; }
+      }
+      else {
+        const int size = ValueTraits::value_size( m_functor );
+        DeepCopy<HostSpace,CudaSpace>( result.ptr_on_device() , m_scratch_space , size );
+      }
+    }
+  }
+};
+
+template< class FunctorType , class Arg0 , class Arg1 >
+class ParallelReduce< FunctorType , Kokkos::TeamPolicy< Arg0 , Arg1 , Kokkos::Cuda > >
+{
+private:
+
+  typedef Kokkos::TeamPolicy<Arg0,Arg1,Kokkos::Cuda>                  Policy ;
+  typedef typename Policy::work_tag                                   work_tag ;
+  typedef Kokkos::Impl::FunctorValueTraits< FunctorType , work_tag >  ValueTraits ;
+  typedef Kokkos::Impl::FunctorValueInit<   FunctorType , work_tag >  ValueInit ;
+  typedef typename ValueTraits::pointer_type                          pointer_type ;
+  typedef typename ValueTraits::reference_type                        reference_type ;
+
+public:
+
+  typedef FunctorType      functor_type ;
+  typedef Cuda::size_type  size_type ;
+
+private:
+
+  // Algorithmic constraints: blockDim.y is a power of two AND blockDim.y == blockDim.z == 1
+  // shared memory utilization:
+  //
+  //  [ global reduce space ]
+  //  [ team   reduce space ]
+  //  [ team   shared space ]
+  //
+
+  const FunctorType m_functor ;
+  size_type *       m_scratch_space ;
+  size_type *       m_scratch_flags ;
+  size_type *       m_unified_space ;
+  size_type         m_team_begin ;
+  size_type         m_shmem_begin ;
+  size_type         m_shmem_size ;
+  size_type         m_league_size ;
+
+  template< class TagType >
+  KOKKOS_FORCEINLINE_FUNCTION
+  void driver( typename Impl::enable_if< Impl::is_same< TagType , void >::value ,
+                 const typename Policy::member_type & >::type  member 
+             , reference_type update ) const
+    { m_functor( member , update ); }
+
+  template< class TagType >
+  KOKKOS_FORCEINLINE_FUNCTION
+  void driver( typename Impl::enable_if< ! Impl::is_same< TagType , void >::value ,
+                 const typename Policy::member_type & >::type  member 
+             , reference_type update ) const
+    { m_functor( TagType() , member , update ); }
+
+public:
+
+  __device__ inline
+  void operator()(void) const
+  {
+    const integral_nonzero_constant< size_type , ValueTraits::StaticValueSize / sizeof(size_type) >
+      word_count( ValueTraits::value_size( m_functor ) / sizeof(size_type) );
+
+    reference_type value =
+      ValueInit::init( m_functor , kokkos_impl_cuda_shared_memory<size_type>() + threadIdx.y * word_count.value );
+
+    // Iterate this block through the league
+    for ( int league_rank = blockIdx.x ; league_rank < m_league_size ; league_rank += gridDim.x ) {
+
+      ParallelReduce::template driver< work_tag >
+        ( typename Policy::member_type( kokkos_impl_cuda_shared_memory<char>() + m_team_begin
+                                        , m_shmem_begin
+                                        , m_shmem_size
+                                        , league_rank
+                                        , m_league_size )
+        , value );
+    }
+
+    // Reduce with final value at blockDim.y - 1 location.
+    if ( cuda_single_inter_block_reduce_scan<false,FunctorType,work_tag>(
+           m_functor , blockIdx.x , gridDim.x ,
+           kokkos_impl_cuda_shared_memory<size_type>() , m_scratch_space , m_scratch_flags ) ) {
+
+      // This is the final block with the final result at the final threads' location
+
+      size_type * const shared = kokkos_impl_cuda_shared_memory<size_type>() + ( blockDim.y - 1 ) * word_count.value ;
+      size_type * const global = m_unified_space ? m_unified_space : m_scratch_space ;
+
+      if ( threadIdx.y == 0 ) {
+        Kokkos::Impl::FunctorFinal< FunctorType , work_tag >::final( m_functor , shared );
+      }
+
+      if ( CudaTraits::WarpSize < word_count.value ) { __syncthreads(); }
+
+      for ( unsigned i = threadIdx.y ; i < word_count.value ; i += blockDim.y ) { global[i] = shared[i]; }
+    }
+  }
+
+
+  template< class HostViewType >
+  ParallelReduce( const FunctorType  & functor 
+                , const Policy       & policy 
+                , const HostViewType & result
+                )
+  : m_functor( functor )
+  , m_scratch_space( 0 )
+  , m_scratch_flags( 0 )
+  , m_unified_space( 0 )
+  , m_team_begin( cuda_single_inter_block_reduce_scan_shmem<false,FunctorType,work_tag>( functor , policy.team_size() ) )
+  , m_shmem_begin( sizeof(double) * ( policy.team_size() + 2 ) )
+  , m_shmem_size( FunctorTeamShmemSize< FunctorType >::value( functor , policy.team_size() ) )
+  , m_league_size( policy.league_size() )
+  {
+
+    // The global parallel_reduce does not support vector_length other than 1 at the moment
+    if(policy.vector_length() > 1)
+      Impl::throw_runtime_exception( "Kokkos::parallel_reduce with a TeamPolicy using a vector length of greater than 1 is not currently supported for CUDA.");
+
+    // Functor's reduce memory, team scan memory, and team shared memory depend upon team size.
+
+    const int shmem_size_total = m_team_begin + m_shmem_begin + m_shmem_size ;
+    const int not_power_of_two = 0 != ( policy.team_size() & ( policy.team_size() - 1 ) );
+
+    if ( not_power_of_two ||  CudaTraits::SharedMemoryCapacity < shmem_size_total ) {
+      Kokkos::Impl::throw_runtime_exception(std::string("Kokkos::Impl::ParallelReduce< Cuda > bad team size"));
+    }
+
+    const int block_count = std::min( policy.league_size() , policy.team_size() );
+
+    m_scratch_space = cuda_internal_scratch_space( ValueTraits::value_size( functor ) * block_count );
+    m_scratch_flags = cuda_internal_scratch_flags( sizeof(size_type) );
+    m_unified_space = cuda_internal_scratch_unified( ValueTraits::value_size( functor ) );
+
+    const dim3 grid( block_count , 1 , 1 );
+    const dim3 block( 1 , policy.team_size() , 1 ); // REQUIRED DIMENSIONS ( 1 , N , 1 )
+
+    CudaParallelLaunch< ParallelReduce >( *this, grid, block, shmem_size_total ); // copy to device and execute
+
+    Cuda::fence();
+
+    if ( result.ptr_on_device() ) {
+      if ( m_unified_space ) {
+        const int count = ValueTraits::value_count( m_functor );
+        for ( int i = 0 ; i < count ; ++i ) { result.ptr_on_device()[i] = pointer_type(m_unified_space)[i] ; }
+      }
+      else {
+        const int size = ValueTraits::value_size( m_functor );
+        DeepCopy<HostSpace,CudaSpace>( result.ptr_on_device() , m_scratch_space , size );
+      }
+    }
+  }
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template< class FunctorType , class Arg0 , class Arg1 , class Arg2 >
+class ParallelScan< FunctorType , Kokkos::RangePolicy< Arg0 , Arg1 , Arg2 , Kokkos::Cuda > >
+{
+private:
+
+  typedef Kokkos::RangePolicy<Arg0,Arg1,Arg2, Kokkos::Cuda >          Policy ;
+  typedef typename Policy::WorkRange                                  work_range ;
+  typedef typename Policy::work_tag                                   work_tag ;
+  typedef Kokkos::Impl::FunctorValueTraits< FunctorType , work_tag >  ValueTraits ;
+  typedef Kokkos::Impl::FunctorValueInit<   FunctorType , work_tag >  ValueInit ;
+  typedef Kokkos::Impl::FunctorValueOps<    FunctorType , work_tag >  ValueOps ;
+
+public:
+  typedef typename ValueTraits::pointer_type    pointer_type ;
+  typedef typename ValueTraits::reference_type  reference_type ;
+  typedef FunctorType                           functor_type ;
+  typedef Cuda::size_type                       size_type ;
+
+  // Algorithmic constraints:
+  //  (a) blockDim.y is a power of two
+  //  (b) blockDim.y == blockDim.z == 1
+  //  (c) gridDim.x  <= blockDim.y * blockDim.y
+  //  (d) gridDim.y  == gridDim.z == 1
+
+  // Determine block size constrained by shared memory:
+  static inline
+  unsigned local_block_size( const FunctorType & f )
+    {
+      // blockDim.y must be power of two = 128 (4 warps) or 256 (8 warps) or 512 (16 warps)
+      // gridDim.x <= blockDim.y * blockDim.y
+      //
+      // 4 warps was 10% faster than 8 warps and 20% faster than 16 warps in unit testing
+
+      unsigned n = CudaTraits::WarpSize * 4 ;
+      while ( n && CudaTraits::SharedMemoryCapacity < cuda_single_inter_block_reduce_scan_shmem<false,FunctorType,work_tag>( f , n ) ) { n >>= 1 ; }
+      return n ;
+    }
+
+  const FunctorType m_functor ;
+  const Policy      m_policy ;
+  size_type *       m_scratch_space ;
+  size_type *       m_scratch_flags ;
+        size_type   m_final ;
+  
+  template< class Tag >
+  inline static
+  __device__
+  void driver( const FunctorType & functor
+             , typename Impl::enable_if< Impl::is_same< Tag , void >::value
+               , typename Policy::member_type const & >::type iwork
+             , reference_type value 
+             , const bool     final )
+    { functor( iwork , value , final ); }
+
+  template< class Tag >
+  inline static
+  __device__
+  void driver( const FunctorType & functor
+             , typename Impl::enable_if< ! Impl::is_same< Tag , void >::value
+               , typename Policy::member_type const & >::type iwork
+             , reference_type value
+             , const bool     final )
+    { functor( Tag() , iwork , value , final ); }
+
+  //----------------------------------------
+
+  __device__ inline
+  void initial(void) const
+  {
+    const integral_nonzero_constant< size_type , ValueTraits::StaticValueSize / sizeof(size_type) >
+      word_count( ValueTraits::value_size( m_functor ) / sizeof(size_type) );
+
+    size_type * const shared_value = kokkos_impl_cuda_shared_memory<size_type>() + word_count.value * threadIdx.y ;
+
+    ValueInit::init( m_functor , shared_value );
+
+    // Number of blocks is bounded so that the reduction can be limited to two passes.
+    // Each thread block is given an approximately equal amount of work to perform.
+    // Accumulate the values for this block.
+    // The accumulation ordering does not match the final pass, but is arithmatically equivalent.
+
+    const work_range range( m_policy , blockIdx.x , gridDim.x );
+
+    for ( typename Policy::member_type iwork = range.begin() + threadIdx.y , iwork_end = range.end() ;
+          iwork < iwork_end ; iwork += blockDim.y ) {
+      ParallelScan::template driver< work_tag >
+        ( m_functor , iwork , ValueOps::reference( shared_value ) , false );
+    }
+
+    // Reduce and scan, writing out scan of blocks' totals and block-groups' totals.
+    // Blocks' scan values are written to 'blockIdx.x' location.
+    // Block-groups' scan values are at: i = ( j * blockDim.y - 1 ) for i < gridDim.x
+    cuda_single_inter_block_reduce_scan<true,FunctorType,work_tag>( m_functor , blockIdx.x , gridDim.x , kokkos_impl_cuda_shared_memory<size_type>() , m_scratch_space , m_scratch_flags );
+  }
+
+  //----------------------------------------
+
+  __device__ inline
+  void final(void) const
+  {
+    const integral_nonzero_constant< size_type , ValueTraits::StaticValueSize / sizeof(size_type) >
+      word_count( ValueTraits::value_size( m_functor ) / sizeof(size_type) );
+
+    // Use shared memory as an exclusive scan: { 0 , value[0] , value[1] , value[2] , ... }
+    size_type * const shared_data   = kokkos_impl_cuda_shared_memory<size_type>();
+    size_type * const shared_prefix = shared_data + word_count.value * threadIdx.y ;
+    size_type * const shared_accum  = shared_data + word_count.value * ( blockDim.y + 1 );
+
+    // Starting value for this thread block is the previous block's total.
+    if ( blockIdx.x ) {
+      size_type * const block_total = m_scratch_space + word_count.value * ( blockIdx.x - 1 );
+      for ( unsigned i = threadIdx.y ; i < word_count.value ; ++i ) { shared_accum[i] = block_total[i] ; }
+    }
+    else if ( 0 == threadIdx.y ) {
+      ValueInit::init( m_functor , shared_accum );
+    }
+
+    const work_range range( m_policy , blockIdx.x , gridDim.x );
+
+    for ( typename Policy::member_type iwork_base = range.begin(); iwork_base < range.end() ; iwork_base += blockDim.y ) {
+
+      const typename Policy::member_type iwork = iwork_base + threadIdx.y ;
+
+      __syncthreads(); // Don't overwrite previous iteration values until they are used
+
+      ValueInit::init( m_functor , shared_prefix + word_count.value );
+
+      // Copy previous block's accumulation total into thread[0] prefix and inclusive scan value of this block
+      for ( unsigned i = threadIdx.y ; i < word_count.value ; ++i ) {
+        shared_data[i + word_count.value] = shared_data[i] = shared_accum[i] ;
+      }
+
+      if ( CudaTraits::WarpSize < word_count.value ) { __syncthreads(); } // Protect against large scan values.
+
+      // Call functor to accumulate inclusive scan value for this work item
+      if ( iwork < range.end() ) {
+        ParallelScan::template driver< work_tag >
+          ( m_functor , iwork , ValueOps::reference( shared_prefix + word_count.value ) , false );
+      }
+
+      // Scan block values into locations shared_data[1..blockDim.y]
+      cuda_intra_block_reduce_scan<true,FunctorType,work_tag>( m_functor , ValueTraits::pointer_type(shared_data+word_count.value) );
+
+      {
+        size_type * const block_total = shared_data + word_count.value * blockDim.y ;
+        for ( unsigned i = threadIdx.y ; i < word_count.value ; ++i ) { shared_accum[i] = block_total[i]; }
+      }
+
+      // Call functor with exclusive scan value
+      if ( iwork < range.end() ) {
+        ParallelScan::template driver< work_tag >
+          ( m_functor , iwork , ValueOps::reference( shared_prefix ) , true );
+      }
+    }
+  }
+
+  //----------------------------------------
+
+  __device__ inline
+  void operator()(void) const
+  {
+    if ( ! m_final ) {
+      initial();
+    }
+    else {
+      final();
+    }
+  }
+
+  ParallelScan( const FunctorType  & functor ,
+                const Policy       & policy )
+  : m_functor( functor )
+  , m_policy( policy )
+  , m_scratch_space( 0 )
+  , m_scratch_flags( 0 )
+  , m_final( false )
+  {
+    enum { GridMaxComputeCapability_2x = 0x0ffff };
+
+    const int block_size = local_block_size( functor );
+
+    const int grid_max = ( block_size * block_size ) < GridMaxComputeCapability_2x ?
+                         ( block_size * block_size ) : GridMaxComputeCapability_2x ;
+
+    // At most 'max_grid' blocks:
+    const int nwork    = policy.end() - policy.begin();
+    const int max_grid = std::min( int(grid_max) , int(( nwork + block_size - 1 ) / block_size ));
+
+    // How much work per block:
+    const int work_per_block = ( nwork + max_grid - 1 ) / max_grid ;
+
+    // How many block are really needed for this much work:
+    const dim3 grid( ( nwork + work_per_block - 1 ) / work_per_block , 1 , 1 );
+    const dim3 block( 1 , block_size , 1 ); // REQUIRED DIMENSIONS ( 1 , N , 1 )
+    const int shmem = ValueTraits::value_size( functor ) * ( block_size + 2 );
+
+    m_scratch_space = cuda_internal_scratch_space( ValueTraits::value_size( functor ) * grid.x );
+    m_scratch_flags = cuda_internal_scratch_flags( sizeof(size_type) * 1 );
+
+    m_final = false ;
+    CudaParallelLaunch< ParallelScan >( *this, grid, block, shmem ); // copy to device and execute
+
+    m_final = true ;
+    CudaParallelLaunch< ParallelScan >( *this, grid, block, shmem ); // copy to device and execute
+  }
+
+  void wait() const { Cuda::fence(); }
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#ifdef KOKKOS_HAVE_CXX11
+
+namespace Kokkos {
+namespace Impl {
+  template<typename iType>
+  struct TeamThreadLoopBoundariesStruct<iType,CudaTeamMember> {
+    typedef iType index_type;
+    const iType start;
+    const iType end;
+    const iType increment;
+    const CudaTeamMember& thread;
+
+#ifdef __CUDA_ARCH__
+    __device__ inline
+    TeamThreadLoopBoundariesStruct (const CudaTeamMember& thread_, const iType& count):
+      start( threadIdx.y ),
+      end( count ),
+      increment( blockDim.y ),
+      thread(thread_)
+    {}
+#else
+    KOKKOS_INLINE_FUNCTION
+    TeamThreadLoopBoundariesStruct (const CudaTeamMember& thread_, const iType& count):
+      start( 0 ),
+      end( count ),
+      increment( 1 ),
+      thread(thread_)
+    {}
+#endif
+  };
+
+  template<typename iType>
+  struct ThreadVectorLoopBoundariesStruct<iType,CudaTeamMember> {
+    typedef iType index_type;
+    const iType start;
+    const iType end;
+    const iType increment;
+
+#ifdef __CUDA_ARCH__
+    __device__ inline
+    ThreadVectorLoopBoundariesStruct (const CudaTeamMember& thread, const iType& count):
+    start( threadIdx.x ),
+    end( count ),
+    increment( blockDim.x )
+    {}
+#else
+    KOKKOS_INLINE_FUNCTION
+    ThreadVectorLoopBoundariesStruct (const CudaTeamMember& thread_, const iType& count):
+      start( 0 ),
+      end( count ),
+      increment( 1 )
+    {}
+#endif
+    };
+
+} // namespace Impl
+
+template<typename iType>
+KOKKOS_INLINE_FUNCTION
+Impl::TeamThreadLoopBoundariesStruct<iType,Impl::CudaTeamMember>
+  TeamThreadLoop(const Impl::CudaTeamMember& thread, const iType& count) {
+  return Impl::TeamThreadLoopBoundariesStruct<iType,Impl::CudaTeamMember>(thread,count);
+}
+
+template<typename iType>
+KOKKOS_INLINE_FUNCTION
+Impl::ThreadVectorLoopBoundariesStruct<iType,Impl::CudaTeamMember >
+  ThreadVectorLoop(Impl::CudaTeamMember thread, const iType count) {
+  return Impl::ThreadVectorLoopBoundariesStruct<iType,Impl::CudaTeamMember >(thread,count);
+}
+
+KOKKOS_INLINE_FUNCTION
+Impl::ThreadSingleStruct<Impl::CudaTeamMember> PerTeam(const Impl::CudaTeamMember& thread) {
+  return Impl::ThreadSingleStruct<Impl::CudaTeamMember>(thread);
+}
+
+KOKKOS_INLINE_FUNCTION
+Impl::VectorSingleStruct<Impl::CudaTeamMember> PerThread(const Impl::CudaTeamMember& thread) {
+  return Impl::VectorSingleStruct<Impl::CudaTeamMember>(thread);
+}
+
+} // namespace Kokkos
+
+namespace Kokkos {
+
+  /** \brief  Inter-thread parallel_for. Executes lambda(iType i) for each i=0..N-1.
+   *
+   * The range i=0..N-1 is mapped to all threads of the the calling thread team.
+   * This functionality requires C++11 support.*/
+template<typename iType, class Lambda>
+KOKKOS_INLINE_FUNCTION
+void parallel_for(const Impl::TeamThreadLoopBoundariesStruct<iType,Impl::CudaTeamMember>& loop_boundaries, const Lambda& lambda) {
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment)
+    lambda(i);
+}
+
+/** \brief  Inter-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all threads of the the calling thread team and a summation of
+ * val is performed and put into result. This functionality requires C++11 support.*/
+template< typename iType, class Lambda, typename ValueType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce(const Impl::TeamThreadLoopBoundariesStruct<iType,Impl::CudaTeamMember>& loop_boundaries,
+                     const Lambda & lambda, ValueType& result) {
+
+#ifdef __CUDA_ARCH__
+  result = ValueType();
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    lambda(i,result);
+  }
+
+  Impl::cuda_intra_warp_reduction(result,[&] (ValueType& dst, const ValueType& src) { dst+=src; });
+  Impl::cuda_inter_warp_reduction(result,[&] (ValueType& dst, const ValueType& src) { dst+=src; });
+
+#endif
+}
+
+/** \brief  Intra-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a reduction of
+ * val is performed using JoinType(ValueType& val, const ValueType& update) and put into init_result.
+ * The input value of init_result is used as initializer for temporary variables of ValueType. Therefore
+ * the input value should be the neutral element with respect to the join operation (e.g. '0 for +-' or
+ * '1 for *'). This functionality requires C++11 support.*/
+template< typename iType, class Lambda, typename ValueType, class JoinType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce(const Impl::TeamThreadLoopBoundariesStruct<iType,Impl::CudaTeamMember>& loop_boundaries,
+                     const Lambda & lambda, const JoinType& join, ValueType& init_result) {
+
+#ifdef __CUDA_ARCH__
+  ValueType result = init_result;
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    lambda(i,result);
+  }
+
+  Impl::cuda_intra_warp_reduction(result, join );
+  Impl::cuda_inter_warp_reduction(result, join );
+
+  init_result = result;
+#endif
+}
+
+} //namespace Kokkos
+
+namespace Kokkos {
+/** \brief  Intra-thread vector parallel_for. Executes lambda(iType i) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes of the the calling thread.
+ * This functionality requires C++11 support.*/
+template<typename iType, class Lambda>
+KOKKOS_INLINE_FUNCTION
+void parallel_for(const Impl::ThreadVectorLoopBoundariesStruct<iType,Impl::CudaTeamMember >&
+    loop_boundaries, const Lambda& lambda) {
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment)
+    lambda(i);
+}
+
+/** \brief  Intra-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a summation of
+ * val is performed and put into result. This functionality requires C++11 support.*/
+template< typename iType, class Lambda, typename ValueType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce(const Impl::ThreadVectorLoopBoundariesStruct<iType,Impl::CudaTeamMember >&
+      loop_boundaries, const Lambda & lambda, ValueType& result) {
+#ifdef __CUDA_ARCH__
+  ValueType val = ValueType();
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    lambda(i,val);
+  }
+
+  result = val;
+
+  if (loop_boundaries.increment > 1)
+    result += shfl_down(result, 1,loop_boundaries.increment);
+  if (loop_boundaries.increment > 2)
+    result += shfl_down(result, 2,loop_boundaries.increment);
+  if (loop_boundaries.increment > 4)
+    result += shfl_down(result, 4,loop_boundaries.increment);
+  if (loop_boundaries.increment > 8)
+    result += shfl_down(result, 8,loop_boundaries.increment);
+  if (loop_boundaries.increment > 16)
+    result += shfl_down(result, 16,loop_boundaries.increment);
+
+  result = shfl(result,0,loop_boundaries.increment);
+#endif
+}
+
+/** \brief  Intra-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a reduction of
+ * val is performed using JoinType(ValueType& val, const ValueType& update) and put into init_result.
+ * The input value of init_result is used as initializer for temporary variables of ValueType. Therefore
+ * the input value should be the neutral element with respect to the join operation (e.g. '0 for +-' or
+ * '1 for *'). This functionality requires C++11 support.*/
+template< typename iType, class Lambda, typename ValueType, class JoinType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce(const Impl::ThreadVectorLoopBoundariesStruct<iType,Impl::CudaTeamMember >&
+      loop_boundaries, const Lambda & lambda, const JoinType& join, ValueType& init_result) {
+
+#ifdef __CUDA_ARCH__
+  ValueType result = init_result;
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    lambda(i,result);
+  }
+
+  if (loop_boundaries.increment > 1)
+    join( result, shfl_down(result, 1,loop_boundaries.increment));
+  if (loop_boundaries.increment > 2)
+    join( result, shfl_down(result, 2,loop_boundaries.increment));
+  if (loop_boundaries.increment > 4)
+    join( result, shfl_down(result, 4,loop_boundaries.increment));
+  if (loop_boundaries.increment > 8)
+    join( result, shfl_down(result, 8,loop_boundaries.increment));
+  if (loop_boundaries.increment > 16)
+    join( result, shfl_down(result, 16,loop_boundaries.increment));
+
+  init_result = shfl(result,0,loop_boundaries.increment);
+#endif
+}
+
+/** \brief  Intra-thread vector parallel exclusive prefix sum. Executes lambda(iType i, ValueType & val, bool final)
+ *          for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes in the thread and a scan operation is performed.
+ * Depending on the target execution space the operator might be called twice: once with final=false
+ * and once with final=true. When final==true val contains the prefix sum value. The contribution of this
+ * "i" needs to be added to val no matter whether final==true or not. In a serial execution
+ * (i.e. team_size==1) the operator is only called once with final==true. Scan_val will be set
+ * to the final sum value over all vector lanes.
+ * This functionality requires C++11 support.*/
+template< typename iType, class FunctorType >
+KOKKOS_INLINE_FUNCTION
+void parallel_scan(const Impl::ThreadVectorLoopBoundariesStruct<iType,Impl::CudaTeamMember >&
+      loop_boundaries, const FunctorType & lambda) {
+
+#ifdef __CUDA_ARCH__
+  typedef Kokkos::Impl::FunctorValueTraits< FunctorType , void > ValueTraits ;
+  typedef typename ValueTraits::value_type value_type ;
+
+  value_type scan_val = value_type();
+  const int VectorLength = blockDim.x;
+
+  iType loop_bound = ((loop_boundaries.end+VectorLength-1)/VectorLength) * VectorLength;
+  for(int _i = threadIdx.x; _i < loop_bound; _i += VectorLength) {
+    value_type val = value_type();
+    if(_i<loop_boundaries.end)
+      lambda(_i , val , false);
+
+    value_type tmp = val;
+    value_type result_i;
+
+    if(threadIdx.x%VectorLength == 0)
+      result_i = tmp;
+    if (VectorLength > 1) {
+      const value_type tmp2 = shfl_up(tmp, 1,VectorLength);
+      if(threadIdx.x > 0)
+        tmp+=tmp2;
+    }
+    if(threadIdx.x%VectorLength == 1)
+      result_i = tmp;
+    if (VectorLength > 3) {
+      const value_type tmp2 = shfl_up(tmp, 2,VectorLength);
+      if(threadIdx.x > 1)
+        tmp+=tmp2;
+    }
+    if ((threadIdx.x%VectorLength >= 2) &&
+        (threadIdx.x%VectorLength < 4))
+      result_i = tmp;
+    if (VectorLength > 7) {
+      const value_type tmp2 = shfl_up(tmp, 4,VectorLength);
+      if(threadIdx.x > 3)
+        tmp+=tmp2;
+    }
+    if ((threadIdx.x%VectorLength >= 4) &&
+        (threadIdx.x%VectorLength < 8))
+      result_i = tmp;
+    if (VectorLength > 15) {
+      const value_type tmp2 = shfl_up(tmp, 8,VectorLength);
+      if(threadIdx.x > 7)
+        tmp+=tmp2;
+    }
+    if ((threadIdx.x%VectorLength >= 8) &&
+        (threadIdx.x%VectorLength < 16))
+      result_i = tmp;
+    if (VectorLength > 31) {
+      const value_type tmp2 = shfl_up(tmp, 16,VectorLength);
+      if(threadIdx.x > 15)
+        tmp+=tmp2;
+    }
+    if (threadIdx.x%VectorLength >= 16)
+      result_i = tmp;
+
+    val = scan_val + result_i - val;
+    scan_val += shfl(tmp,VectorLength-1,VectorLength);
+    if(_i<loop_boundaries.end)
+      lambda(_i , val , true);
+  }
+#endif
+}
+
+}
+
+namespace Kokkos {
+
+template<class FunctorType>
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::VectorSingleStruct<Impl::CudaTeamMember>& , const FunctorType& lambda) {
+#ifdef __CUDA_ARCH__
+  if(threadIdx.x == 0) lambda();
+#endif
+}
+
+template<class FunctorType>
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::ThreadSingleStruct<Impl::CudaTeamMember>& , const FunctorType& lambda) {
+#ifdef __CUDA_ARCH__
+  if(threadIdx.x == 0 && threadIdx.y == 0) lambda();
+#endif
+}
+
+template<class FunctorType, class ValueType>
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::VectorSingleStruct<Impl::CudaTeamMember>& , const FunctorType& lambda, ValueType& val) {
+#ifdef __CUDA_ARCH__
+  if(threadIdx.x == 0) lambda(val);
+  val = shfl(val,0,blockDim.x);
+#endif
+}
+
+template<class FunctorType, class ValueType>
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::ThreadSingleStruct<Impl::CudaTeamMember>& single_struct, const FunctorType& lambda, ValueType& val) {
+#ifdef __CUDA_ARCH__
+  if(threadIdx.x == 0 && threadIdx.y == 0) {
+    lambda(val);
+  }
+  single_struct.team_member.team_broadcast(val,0);
+#endif
+}
+
+}
+
+#endif // KOKKOS_HAVE_CXX11
+
+namespace Kokkos {
+template<int N>
+struct Vectorization<Cuda,N> {
+  typedef Kokkos::TeamPolicy< Cuda >         team_policy ;
+  typedef typename team_policy::member_type  team_member ;
+  enum {increment = N};
+
+#ifdef __CUDA_ARCH__
+  KOKKOS_FORCEINLINE_FUNCTION
+  static int begin() { return threadIdx.y%N;}
+#else
+  KOKKOS_FORCEINLINE_FUNCTION
+  static int begin() { return 0;}
+#endif
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  static int thread_rank(const team_member &dev) {
+    return dev.team_rank()/increment;
+  }
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  static int team_rank(const team_member &dev) {
+    return dev.team_rank()/increment;
+  }
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  static int team_size(const team_member &dev) {
+    return dev.team_size()/increment;
+  }
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  static int global_thread_rank(const team_member &dev) {
+    return (dev.league_rank()*dev.team_size()+dev.team_rank())/increment;
+  }
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  static bool is_lane_0(const team_member &dev) {
+    return (dev.team_rank()%increment)==0;
+  }
+
+  template<class Scalar>
+  KOKKOS_INLINE_FUNCTION
+  static Scalar reduce(const Scalar& val) {
+    #ifdef __CUDA_ARCH__
+    __shared__ Scalar result[256];
+    Scalar myresult;
+    for(int k=0;k<blockDim.y;k+=256) {
+      const int tid = threadIdx.y - k;
+      if(tid > 0 && tid<256) {
+        result[tid] = val;
+        if ( (N > 1) && (tid%2==0) )
+          result[tid] += result[tid+1];
+        if ( (N > 2) && (tid%4==0) )
+          result[tid] += result[tid+2];
+        if ( (N > 4) && (tid%8==0) )
+          result[tid] += result[tid+4];
+        if ( (N > 8) && (tid%16==0) )
+          result[tid] += result[tid+8];
+        if ( (N > 16) && (tid%32==0) )
+          result[tid] += result[tid+16];
+        myresult = result[tid];
+      }
+      if(blockDim.y>256)
+        __syncthreads();
+    }
+    return myresult;
+    #else
+    return val;
+    #endif
+  }
+
+#ifdef __CUDA_ARCH__
+  #if (__CUDA_ARCH__ >= 300)
+  KOKKOS_INLINE_FUNCTION
+  static int reduce(const int& val) {
+    int result = val;
+    if (N > 1)
+      result += shfl_down(result, 1,N);
+    if (N > 2)
+      result += shfl_down(result, 2,N);
+    if (N > 4)
+      result += shfl_down(result, 4,N);
+    if (N > 8)
+      result += shfl_down(result, 8,N);
+    if (N > 16)
+      result += shfl_down(result, 16,N);
+    return result;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  static unsigned int reduce(const unsigned int& val) {
+    unsigned int result = val;
+    if (N > 1)
+      result += shfl_down(result, 1,N);
+    if (N > 2)
+      result += shfl_down(result, 2,N);
+    if (N > 4)
+      result += shfl_down(result, 4,N);
+    if (N > 8)
+      result += shfl_down(result, 8,N);
+    if (N > 16)
+      result += shfl_down(result, 16,N);
+    return result;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  static long int reduce(const long int& val) {
+    long int result = val;
+    if (N > 1)
+      result += shfl_down(result, 1,N);
+    if (N > 2)
+      result += shfl_down(result, 2,N);
+    if (N > 4)
+      result += shfl_down(result, 4,N);
+    if (N > 8)
+      result += shfl_down(result, 8,N);
+    if (N > 16)
+      result += shfl_down(result, 16,N);
+    return result;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  static unsigned long int reduce(const unsigned long int& val) {
+    unsigned long int result = val;
+    if (N > 1)
+      result += shfl_down(result, 1,N);
+    if (N > 2)
+      result += shfl_down(result, 2,N);
+    if (N > 4)
+      result += shfl_down(result, 4,N);
+    if (N > 8)
+      result += shfl_down(result, 8,N);
+    if (N > 16)
+      result += shfl_down(result, 16,N);
+    return result;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  static float reduce(const float& val) {
+    float result = val;
+    if (N > 1)
+      result += shfl_down(result, 1,N);
+    if (N > 2)
+      result += shfl_down(result, 2,N);
+    if (N > 4)
+      result += shfl_down(result, 4,N);
+    if (N > 8)
+      result += shfl_down(result, 8,N);
+    if (N > 16)
+      result += shfl_down(result, 16,N);
+    return result;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  static double reduce(const double& val) {
+    double result = val;
+    if (N > 1)
+      result += shfl_down(result, 1,N);
+    if (N > 2)
+      result += shfl_down(result, 2,N);
+    if (N > 4)
+      result += shfl_down(result, 4,N);
+    if (N > 8)
+      result += shfl_down(result, 8,N);
+    if (N > 16)
+      result += shfl_down(result, 16,N);
+    return result;
+  }
+  #endif
+#endif
+
+};
+}
+
+#endif /* defined( __CUDACC__ ) */
+
+#endif /* #ifndef KOKKOS_CUDA_PARALLEL_HPP */
+
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp
new file mode 100755
index 0000000000..a723f629af
--- /dev/null
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp
@@ -0,0 +1,421 @@
+/*
+//@HEADER
+// ************************************************************************
+// 
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov) 
+// 
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_CUDA_REDUCESCAN_HPP
+#define KOKKOS_CUDA_REDUCESCAN_HPP
+
+#if defined( __CUDACC__ )
+
+#include <utility>
+
+#include <Kokkos_Parallel.hpp>
+#include <impl/Kokkos_FunctorAdapter.hpp>
+#include <impl/Kokkos_Error.hpp>
+#include <Cuda/Kokkos_Cuda_Vectorization.hpp>
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+
+
+//Shfl based reductions
+/*
+ *  Algorithmic constraints:
+ *   (a) threads with same threadIdx.y have same value
+ *   (b) blockDim.x == power of two
+ *   (c) blockDim.z == 1
+ */
+
+template< class ValueType , class JoinOp>
+__device__
+inline void cuda_intra_warp_reduction( ValueType& result,
+                                       const JoinOp& join,
+                                       const int max_active_thread = blockDim.y) {
+
+  unsigned int shift = 1;
+
+  //Reduce over values from threads with different threadIdx.y
+  while(blockDim.x * shift < 32 ) {
+    const ValueType tmp = shfl_down(result, blockDim.x*shift,32u);
+    //Only join if upper thread is active (this allows non power of two for blockDim.y
+    if(threadIdx.y + shift < max_active_thread)
+      join(result , tmp);
+    shift*=2;
+  }
+
+  result = shfl(result,0,32);
+}
+
+template< class ValueType , class JoinOp>
+__device__
+inline void cuda_inter_warp_reduction( ValueType& value,
+                                       const JoinOp& join,
+                                       const int max_active_thread = blockDim.y) {
+
+  #define STEP_WIDTH 4
+  __shared__ char sh_result[sizeof(ValueType)*STEP_WIDTH];
+  ValueType* result = (ValueType*) & sh_result;
+  const unsigned step = 32 / blockDim.x;
+  unsigned shift = STEP_WIDTH;
+  const int id = threadIdx.y%step==0?threadIdx.y/step:65000;
+  if(id < STEP_WIDTH ) {
+    result[id] = value;
+  }
+  __syncthreads();
+  while (shift<=max_active_thread/step) {
+    if(shift<=id && shift+STEP_WIDTH>id && threadIdx.x==0) {
+      join(result[id%STEP_WIDTH],value);
+    }
+    __syncthreads();
+    shift+=STEP_WIDTH;
+  }
+
+
+  value = result[0];
+  for(int i = 1; (i*step<=max_active_thread) && i<STEP_WIDTH; i++)
+    join(value,result[i]);
+}
+
+template< class ValueType , class JoinOp>
+__device__
+inline void cuda_intra_block_reduction( ValueType& value,
+                                        const JoinOp& join,
+                                        const int max_active_thread = blockDim.y) {
+  cuda_intra_warp_reduction(value,join,max_active_thread);
+  cuda_inter_warp_reduction(value,join,max_active_thread);
+}
+
+template< class FunctorType , class JoinOp>
+__device__
+bool cuda_inter_block_reduction( typename FunctorValueTraits< FunctorType , void >::reference_type  value,
+                                 const JoinOp& join,
+                                 Cuda::size_type * const m_scratch_space,
+                                 typename FunctorValueTraits< FunctorType , void >::pointer_type const result,
+                                 Cuda::size_type * const m_scratch_flags,
+                                 const int max_active_thread = blockDim.y) {
+  typedef typename FunctorValueTraits< FunctorType , void >::pointer_type pointer_type;
+  typedef typename FunctorValueTraits< FunctorType , void >::value_type value_type;
+
+  //Do the intra-block reduction with shfl operations and static shared memory
+  cuda_intra_block_reduction(value,join,max_active_thread);
+
+  const unsigned id = threadIdx.y*blockDim.x + threadIdx.x;
+
+  //One thread in the block writes block result to global scratch_memory
+  if(id == 0 ) {
+    pointer_type global = ((pointer_type) m_scratch_space) + blockIdx.x;
+    *global = value;
+  }
+
+  //One warp of last block performs inter block reduction through loading the block values from global scratch_memory
+  bool last_block = false;
+
+  __syncthreads();
+  if ( id < 32 ) {
+    Cuda::size_type count;
+
+    //Figure out whether this is the last block
+    if(id == 0)
+      count = Kokkos::atomic_fetch_add(m_scratch_flags,1);
+    count = Kokkos::shfl(count,0,32);
+
+    //Last block does the inter block reduction
+    if( count == gridDim.x - 1) {
+      //set flag back to zero
+      if(id == 0)
+        *m_scratch_flags = 0;
+      last_block = true;
+      value = 0;
+
+      pointer_type const volatile global = (pointer_type) m_scratch_space ;
+
+      //Reduce all global values with splitting work over threads in one warp
+      const int step_size = blockDim.x*blockDim.y < 32 ? blockDim.x*blockDim.y : 32;
+      for(int i=id; i<gridDim.x; i+=step_size) {
+        value_type tmp = global[i];
+        join(value, tmp);
+      }
+
+      //Perform shfl reductions within the warp only join if contribution is valid (allows gridDim.x non power of two and <32)
+      if (blockDim.x*blockDim.y > 1) {
+        value_type tmp = Kokkos::shfl_down(value, 1,32);
+        if( id + 1 < gridDim.x )
+          join(value, tmp);
+      }
+      if (blockDim.x*blockDim.y > 2) {
+        value_type tmp = Kokkos::shfl_down(value, 2,32);
+        if( id + 2 < gridDim.x )
+          join(value, tmp);
+      }
+      if (blockDim.x*blockDim.y > 4) {
+        value_type tmp = Kokkos::shfl_down(value, 4,32);
+        if( id + 4 < gridDim.x )
+          join(value, tmp);
+      }
+      if (blockDim.x*blockDim.y > 8) {
+        value_type tmp = Kokkos::shfl_down(value, 8,32);
+        if( id + 8 < gridDim.x )
+          join(value, tmp);
+      }
+      if (blockDim.x*blockDim.y > 16) {
+        value_type tmp = Kokkos::shfl_down(value, 16,32);
+        if( id + 16 < gridDim.x )
+          join(value, tmp);
+      }
+    }
+  }
+
+  //The last block has in its thread=0 the global reduction value through "value"
+  return last_block;
+}
+
+//----------------------------------------------------------------------------
+// See section B.17 of Cuda C Programming Guide Version 3.2
+// for discussion of
+//   __launch_bounds__(maxThreadsPerBlock,minBlocksPerMultiprocessor)
+// function qualifier which could be used to improve performance.
+//----------------------------------------------------------------------------
+// Maximize shared memory and minimize L1 cache:
+//   cudaFuncSetCacheConfig(MyKernel, cudaFuncCachePreferShared );
+// For 2.0 capability: 48 KB shared and 16 KB L1
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+/*
+ *  Algorithmic constraints:
+ *   (a) blockDim.y is a power of two
+ *   (b) blockDim.y <= 512
+ *   (c) blockDim.x == blockDim.z == 1
+ */
+
+template< bool DoScan , class FunctorType , class ArgTag >
+__device__
+void cuda_intra_block_reduce_scan( const FunctorType & functor ,
+                                   const typename FunctorValueTraits< FunctorType , ArgTag >::pointer_type base_data )
+{
+  typedef FunctorValueTraits< FunctorType , ArgTag >  ValueTraits ;
+  typedef FunctorValueJoin<   FunctorType , ArgTag >  ValueJoin ;
+
+  typedef typename ValueTraits::pointer_type  pointer_type ;
+
+  const unsigned value_count   = ValueTraits::value_count( functor );
+  const unsigned BlockSizeMask = blockDim.y - 1 ;
+
+  // Must have power of two thread count
+
+  if ( BlockSizeMask & blockDim.y ) { Kokkos::abort("Cuda::cuda_intra_block_scan requires power-of-two blockDim"); }
+
+#define BLOCK_REDUCE_STEP( R , TD , S )  \
+  if ( ! ( R & ((1<<(S+1))-1) ) ) { ValueJoin::join( functor , TD , (TD - (value_count<<S)) ); }
+
+#define BLOCK_SCAN_STEP( TD , N , S )  \
+  if ( N == (1<<S) ) { ValueJoin::join( functor , TD , (TD - (value_count<<S))); }
+
+  const unsigned     rtid_intra = threadIdx.y ^ BlockSizeMask ;
+  const pointer_type tdata_intra = base_data + value_count * threadIdx.y ;
+
+  { // Intra-warp reduction:
+    BLOCK_REDUCE_STEP(rtid_intra,tdata_intra,0)
+    BLOCK_REDUCE_STEP(rtid_intra,tdata_intra,1)
+    BLOCK_REDUCE_STEP(rtid_intra,tdata_intra,2)
+    BLOCK_REDUCE_STEP(rtid_intra,tdata_intra,3)
+    BLOCK_REDUCE_STEP(rtid_intra,tdata_intra,4)
+  }
+
+  __syncthreads(); // Wait for all warps to reduce
+
+  { // Inter-warp reduce-scan by a single warp to avoid extra synchronizations
+    const unsigned rtid_inter = ( threadIdx.y ^ BlockSizeMask ) << CudaTraits::WarpIndexShift ;
+
+    if ( rtid_inter < blockDim.y ) {
+
+      const pointer_type tdata_inter = base_data + value_count * ( rtid_inter ^ BlockSizeMask );
+
+      if ( (1<<5) < BlockSizeMask ) {                        BLOCK_REDUCE_STEP(rtid_inter,tdata_inter,5) }
+      if ( (1<<6) < BlockSizeMask ) { __threadfence_block(); BLOCK_REDUCE_STEP(rtid_inter,tdata_inter,6) }
+      if ( (1<<7) < BlockSizeMask ) { __threadfence_block(); BLOCK_REDUCE_STEP(rtid_inter,tdata_inter,7) }
+      if ( (1<<8) < BlockSizeMask ) { __threadfence_block(); BLOCK_REDUCE_STEP(rtid_inter,tdata_inter,8) }
+
+      if ( DoScan ) {
+
+        int n = ( rtid_inter &  32 ) ?  32 : (
+                ( rtid_inter &  64 ) ?  64 : (
+                ( rtid_inter & 128 ) ? 128 : (
+                ( rtid_inter & 256 ) ? 256 : 0 )));
+
+        if ( ! ( rtid_inter + n < blockDim.y ) ) n = 0 ;
+
+        BLOCK_SCAN_STEP(tdata_inter,n,8)
+        BLOCK_SCAN_STEP(tdata_inter,n,7)
+        BLOCK_SCAN_STEP(tdata_inter,n,6)
+        BLOCK_SCAN_STEP(tdata_inter,n,5)
+      }
+    }
+  }
+
+  __syncthreads(); // Wait for inter-warp reduce-scan to complete
+
+  if ( DoScan ) {
+    int n = ( rtid_intra &  1 ) ?  1 : (
+            ( rtid_intra &  2 ) ?  2 : (
+            ( rtid_intra &  4 ) ?  4 : (
+            ( rtid_intra &  8 ) ?  8 : (
+            ( rtid_intra & 16 ) ? 16 : 0 ))));
+
+    if ( ! ( rtid_intra + n < blockDim.y ) ) n = 0 ;
+
+    BLOCK_SCAN_STEP(tdata_intra,n,4) __threadfence_block();
+    BLOCK_SCAN_STEP(tdata_intra,n,3) __threadfence_block();
+    BLOCK_SCAN_STEP(tdata_intra,n,2) __threadfence_block();
+    BLOCK_SCAN_STEP(tdata_intra,n,1) __threadfence_block();
+    BLOCK_SCAN_STEP(tdata_intra,n,0)
+  }
+
+#undef BLOCK_SCAN_STEP
+#undef BLOCK_REDUCE_STEP
+}
+
+//----------------------------------------------------------------------------
+/**\brief  Input value-per-thread starting at 'shared_data'.
+ *         Reduction value at last thread's location.
+ *
+ *  If 'DoScan' then write blocks' scan values and block-groups' scan values.
+ *
+ *  Global reduce result is in the last threads' 'shared_data' location.
+ */
+template< bool DoScan , class FunctorType , class ArgTag >
+__device__
+bool cuda_single_inter_block_reduce_scan( const FunctorType     & functor ,
+                                          const Cuda::size_type   block_id ,
+                                          const Cuda::size_type   block_count ,
+                                          Cuda::size_type * const shared_data ,
+                                          Cuda::size_type * const global_data ,
+                                          Cuda::size_type * const global_flags )
+{
+  typedef Cuda::size_type                  size_type ;
+  typedef FunctorValueTraits< FunctorType , ArgTag >  ValueTraits ;
+  typedef FunctorValueJoin<   FunctorType , ArgTag >  ValueJoin ;
+  typedef FunctorValueInit<   FunctorType , ArgTag >  ValueInit ;
+  typedef FunctorValueOps<    FunctorType , ArgTag >  ValueOps ;
+
+  typedef typename ValueTraits::pointer_type    pointer_type ;
+  typedef typename ValueTraits::reference_type  reference_type ;
+
+  const unsigned BlockSizeMask  = blockDim.y - 1 ;
+  const unsigned BlockSizeShift = power_of_two_if_valid( blockDim.y );
+
+  // Must have power of two thread count
+  if ( BlockSizeMask & blockDim.y ) { Kokkos::abort("Cuda::cuda_single_inter_block_reduce_scan requires power-of-two blockDim"); }
+
+  const integral_nonzero_constant< size_type , ValueTraits::StaticValueSize / sizeof(size_type) >
+    word_count( ValueTraits::value_size( functor ) / sizeof(size_type) );
+
+  // Reduce the accumulation for the entire block.
+  cuda_intra_block_reduce_scan<false,FunctorType,ArgTag>( functor , pointer_type(shared_data) );
+
+  {
+    // Write accumulation total to global scratch space.
+    // Accumulation total is the last thread's data.
+    size_type * const shared = shared_data + word_count.value * BlockSizeMask ;
+    size_type * const global = global_data + word_count.value * block_id ;
+
+    for ( size_type i = threadIdx.y ; i < word_count.value ; i += blockDim.y ) { global[i] = shared[i] ; }
+  }
+
+  // Contributing blocks note that their contribution has been completed via an atomic-increment flag
+  // If this block is not the last block to contribute to this group then the block is done.
+  const bool is_last_block =
+    ! __syncthreads_or( threadIdx.y ? 0 : ( 1 + atomicInc( global_flags , block_count - 1 ) < block_count ) );
+
+  if ( is_last_block ) {
+
+    const size_type b = ( long(block_count) * long(threadIdx.y) ) >> BlockSizeShift ;
+    const size_type e = ( long(block_count) * long( threadIdx.y + 1 ) ) >> BlockSizeShift ;
+
+    {
+      void * const shared_ptr = shared_data + word_count.value * threadIdx.y ;
+      reference_type shared_value = ValueInit::init( functor , shared_ptr );
+
+      for ( size_type i = b ; i < e ; ++i ) {
+        ValueJoin::join( functor , shared_ptr , global_data + word_count.value * i );
+      }
+    }
+
+    cuda_intra_block_reduce_scan<DoScan,FunctorType,ArgTag>( functor , pointer_type(shared_data) );
+
+    if ( DoScan ) {
+
+      size_type * const shared_value = shared_data + word_count.value * ( threadIdx.y ? threadIdx.y - 1 : blockDim.y );
+
+      if ( ! threadIdx.y ) { ValueInit::init( functor , shared_value ); }
+
+      // Join previous inclusive scan value to each member
+      for ( size_type i = b ; i < e ; ++i ) {
+        size_type * const global_value = global_data + word_count.value * i ;
+        ValueJoin::join( functor , shared_value , global_value );
+        ValueOps ::copy( functor , global_value , shared_value );
+      }
+    }
+  }
+
+  return is_last_block ;
+}
+
+// Size in bytes required for inter block reduce or scan
+template< bool DoScan , class FunctorType , class ArgTag >
+inline
+unsigned cuda_single_inter_block_reduce_scan_shmem( const FunctorType & functor , const unsigned BlockSize )
+{
+  return ( BlockSize + 2 ) * Impl::FunctorValueTraits< FunctorType , ArgTag >::value_size( functor );
+}
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #if defined( __CUDACC__ ) */
+#endif /* KOKKOS_CUDA_REDUCESCAN_HPP */
+
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Vectorization.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Vectorization.hpp
new file mode 100755
index 0000000000..d6d1baa4e0
--- /dev/null
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Vectorization.hpp
@@ -0,0 +1,291 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+#ifndef KOKKOS_CUDA_VECTORIZATION_HPP
+#define KOKKOS_CUDA_VECTORIZATION_HPP
+#include <Kokkos_Cuda.hpp>
+
+namespace Kokkos {
+
+
+// Shuffle only makes sense on >= Kepler GPUs; it doesn't work on CPUs
+// or other GPUs.  We provide a generic definition (which is trivial
+// and doesn't do what it claims to do) because we don't actually use
+// this function unless we are on a suitable GPU, with a suitable
+// Scalar type.  (For example, in the mat-vec, the "ThreadsPerRow"
+// internal parameter depends both on the ExecutionSpace and the Scalar type,
+// and it controls whether shfl_down() gets called.)
+namespace Impl {
+
+  template< typename Scalar >
+  struct shfl_union {
+    enum {n = sizeof(Scalar)/4};
+    float fval[n];
+    KOKKOS_INLINE_FUNCTION
+    Scalar value() {
+      return *(Scalar*) fval;
+    }
+    KOKKOS_INLINE_FUNCTION
+    void operator= (Scalar& value) {
+      float* const val_ptr = (float*) &value;
+      for(int i=0; i<n ; i++) {
+        fval[i] = val_ptr[i];
+      }
+    }
+    KOKKOS_INLINE_FUNCTION
+    void operator= (const Scalar& value) {
+      float* const val_ptr = (float*) &value;
+      for(int i=0; i<n ; i++) {
+        fval[i] = val_ptr[i];
+      }
+    }
+
+  };
+}
+
+#ifdef __CUDA_ARCH__
+  #if (__CUDA_ARCH__ >= 300)
+
+    KOKKOS_INLINE_FUNCTION
+    int shfl(const int &val, const int& srcLane, const int& width ) {
+      return __shfl(val,srcLane,width);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    float shfl(const float &val, const int& srcLane, const int& width ) {
+      return __shfl(val,srcLane,width);
+    }
+
+    template<typename Scalar>
+    KOKKOS_INLINE_FUNCTION
+    Scalar shfl(const Scalar &val, const int& srcLane, const typename Impl::enable_if< (sizeof(Scalar) == 4) , int >::type& width
+        ) {
+      Scalar tmp1 = val;
+      float tmp = *reinterpret_cast<float*>(&tmp1);
+      tmp = __shfl(tmp,srcLane,width);
+      return *reinterpret_cast<Scalar*>(&tmp);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    double shfl(const double &val, const int& srcLane, const int& width) {
+      int lo = __double2loint(val);
+      int hi = __double2hiint(val);
+      lo = __shfl(lo,srcLane,width);
+      hi = __shfl(hi,srcLane,width);
+      return __hiloint2double(hi,lo);
+    }
+
+    template<typename Scalar>
+    KOKKOS_INLINE_FUNCTION
+    Scalar shfl(const Scalar &val, const int& srcLane, const typename Impl::enable_if< (sizeof(Scalar) == 8) ,int>::type& width) {
+      int lo = __double2loint(*reinterpret_cast<const double*>(&val));
+      int hi = __double2hiint(*reinterpret_cast<const double*>(&val));
+      lo = __shfl(lo,srcLane,width);
+      hi = __shfl(hi,srcLane,width);
+      const double tmp = __hiloint2double(hi,lo);
+      return *(reinterpret_cast<const Scalar*>(&tmp));
+    }
+
+    template<typename Scalar>
+    KOKKOS_INLINE_FUNCTION
+    Scalar shfl(const Scalar &val, const int& srcLane, const typename Impl::enable_if< (sizeof(Scalar) > 8) ,int>::type& width) {
+      Impl::shfl_union<Scalar> s_val;
+      Impl::shfl_union<Scalar> r_val;
+      s_val = val;
+
+      for(int i = 0; i<s_val.n; i++)
+        r_val.fval[i] = __shfl(s_val.fval[i],srcLane,width);
+      return r_val.value();
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    int shfl_down(const int &val, const int& delta, const int& width) {
+      return __shfl_down(val,delta,width);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    float shfl_down(const float &val, const int& delta, const int& width) {
+      return __shfl_down(val,delta,width);
+    }
+
+    template<typename Scalar>
+    KOKKOS_INLINE_FUNCTION
+    Scalar shfl_down(const Scalar &val, const int& delta, const typename Impl::enable_if< (sizeof(Scalar) == 4) , int >::type & width) {
+      Scalar tmp1 = val;
+      float tmp = *reinterpret_cast<float*>(&tmp1);
+      tmp = __shfl_down(tmp,delta,width);
+      return *reinterpret_cast<Scalar*>(&tmp);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    double shfl_down(const double &val, const int& delta, const int& width) {
+      int lo = __double2loint(val);
+      int hi = __double2hiint(val);
+      lo = __shfl_down(lo,delta,width);
+      hi = __shfl_down(hi,delta,width);
+      return __hiloint2double(hi,lo);
+    }
+
+    template<typename Scalar>
+    KOKKOS_INLINE_FUNCTION
+    Scalar shfl_down(const Scalar &val, const int& delta, const typename Impl::enable_if< (sizeof(Scalar) == 8) , int >::type & width) {
+      int lo = __double2loint(*reinterpret_cast<const double*>(&val));
+      int hi = __double2hiint(*reinterpret_cast<const double*>(&val));
+      lo = __shfl_down(lo,delta,width);
+      hi = __shfl_down(hi,delta,width);
+      const double tmp = __hiloint2double(hi,lo);
+      return *(reinterpret_cast<const Scalar*>(&tmp));
+    }
+
+    template<typename Scalar>
+    KOKKOS_INLINE_FUNCTION
+    Scalar shfl_down(const Scalar &val, const int& delta, const typename Impl::enable_if< (sizeof(Scalar) > 8) , int >::type & width) {
+      Impl::shfl_union<Scalar> s_val;
+      Impl::shfl_union<Scalar> r_val;
+      s_val = val;
+
+      for(int i = 0; i<s_val.n; i++)
+        r_val.fval[i] = __shfl_down(s_val.fval[i],delta,width);
+      return r_val.value();
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    int shfl_up(const int &val, const int& delta, const int& width ) {
+      return __shfl_up(val,delta,width);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    float shfl_up(const float &val, const int& delta, const int& width ) {
+      return __shfl_up(val,delta,width);
+    }
+
+    template<typename Scalar>
+    KOKKOS_INLINE_FUNCTION
+    Scalar shfl_up(const Scalar &val, const int& delta, const typename Impl::enable_if< (sizeof(Scalar) == 4) , int >::type & width) {
+      Scalar tmp1 = val;
+      float tmp = *reinterpret_cast<float*>(&tmp1);
+      tmp = __shfl_up(tmp,delta,width);
+      return *reinterpret_cast<Scalar*>(&tmp);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    double shfl_up(const double &val, const int& delta, const int& width ) {
+      int lo = __double2loint(val);
+      int hi = __double2hiint(val);
+      lo = __shfl_up(lo,delta,width);
+      hi = __shfl_up(hi,delta,width);
+      return __hiloint2double(hi,lo);
+    }
+
+    template<typename Scalar>
+    KOKKOS_INLINE_FUNCTION
+    Scalar shfl_up(const Scalar &val, const int& delta, const typename Impl::enable_if< (sizeof(Scalar) == 8) , int >::type & width) {
+      int lo = __double2loint(*reinterpret_cast<const double*>(&val));
+      int hi = __double2hiint(*reinterpret_cast<const double*>(&val));
+      lo = __shfl_up(lo,delta,width);
+      hi = __shfl_up(hi,delta,width);
+      const double tmp = __hiloint2double(hi,lo);
+      return *(reinterpret_cast<const Scalar*>(&tmp));
+    }
+
+    template<typename Scalar>
+    KOKKOS_INLINE_FUNCTION
+    Scalar shfl_up(const Scalar &val, const int& delta, const typename Impl::enable_if< (sizeof(Scalar) > 8) , int >::type & width) {
+      Impl::shfl_union<Scalar> s_val;
+      Impl::shfl_union<Scalar> r_val;
+      s_val = val;
+
+      for(int i = 0; i<s_val.n; i++)
+        r_val.fval[i] = __shfl_up(s_val.fval[i],delta,width);
+      return r_val.value();
+    }
+
+  #else
+    template<typename Scalar>
+    KOKKOS_INLINE_FUNCTION
+    Scalar shfl(const Scalar &val, const int& srcLane, const int& width) {
+      if(width > 1) Kokkos::abort("Error: calling shfl from a device with CC<3.0.");
+      return val;
+    }
+
+    template<typename Scalar>
+    KOKKOS_INLINE_FUNCTION
+    Scalar shfl_down(const Scalar &val, const int& delta, const int& width) {
+      if(width > 1) Kokkos::abort("Error: calling shfl_down from a device with CC<3.0.");
+      return val;
+    }
+
+    template<typename Scalar>
+    KOKKOS_INLINE_FUNCTION
+    Scalar shfl_up(const Scalar &val, const int& delta, const int& width) {
+      if(width > 1) Kokkos::abort("Error: calling shfl_down from a device with CC<3.0.");
+      return val;
+    }
+  #endif
+#else
+    template<typename Scalar>
+    inline
+    Scalar shfl(const Scalar &val, const int& srcLane, const int& width) {
+      if(width > 1) Kokkos::abort("Error: calling shfl from a device with CC<3.0.");
+      return val;
+    }
+
+    template<typename Scalar>
+    inline
+    Scalar shfl_down(const Scalar &val, const int& delta, const int& width) {
+      if(width > 1) Kokkos::abort("Error: calling shfl_down from a device with CC<3.0.");
+      return val;
+    }
+
+    template<typename Scalar>
+    inline
+    Scalar shfl_up(const Scalar &val, const int& delta, const int& width) {
+      if(width > 1) Kokkos::abort("Error: calling shfl_down from a device with CC<3.0.");
+      return val;
+    }
+#endif
+
+
+
+}
+
+#endif
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp
new file mode 100755
index 0000000000..67c7214f89
--- /dev/null
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp
@@ -0,0 +1,299 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_CUDA_VIEW_HPP
+#define KOKKOS_CUDA_VIEW_HPP
+
+#include <cstring>
+
+#include <Kokkos_HostSpace.hpp>
+#include <Kokkos_CudaSpace.hpp>
+#include <Kokkos_CudaTypes.hpp>
+#include <Kokkos_View.hpp>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template<>
+struct AssertShapeBoundsAbort< CudaSpace >
+{
+  KOKKOS_INLINE_FUNCTION
+  static void apply( const size_t /* rank */ ,
+                     const size_t /* n0 */ , const size_t /* n1 */ ,
+                     const size_t /* n2 */ , const size_t /* n3 */ ,
+                     const size_t /* n4 */ , const size_t /* n5 */ ,
+                     const size_t /* n6 */ , const size_t /* n7 */ ,
+
+                     const size_t /* arg_rank */ ,
+                     const size_t /* i0 */ , const size_t /* i1 */ ,
+                     const size_t /* i2 */ , const size_t /* i3 */ ,
+                     const size_t /* i4 */ , const size_t /* i5 */ ,
+                     const size_t /* i6 */ , const size_t /* i7 */ )
+    {
+      Kokkos::abort("Kokkos::View array bounds violation");
+    }
+};
+
+}
+}
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+// Cuda 5.0 <texture_types.h> defines 'cudaTextureObject_t'
+// to be an 'unsigned long long'.  This chould change with
+// future version of Cuda and this typedef would have to
+// change accordingly.
+
+#if defined( CUDA_VERSION ) && ( 5000 <= CUDA_VERSION )
+
+typedef enable_if<
+  sizeof(::cudaTextureObject_t) == sizeof(const void *) ,
+  ::cudaTextureObject_t >::type cuda_texture_object_type ;
+
+#else
+
+typedef const void * cuda_texture_object_type ;
+
+#endif
+
+//----------------------------------------------------------------------------
+// Cuda Texture fetches can be performed for 4, 8 and 16 byte objects (int,int2,int4)
+// Via reinterpret_case this can be used to support all scalar types of those sizes.
+// Any other scalar type falls back to either normal reads out of global memory,
+// or using the __ldg intrinsic on Kepler GPUs or newer (Compute Capability >= 3.0)
+
+template< typename ValueType
+        , class MemorySpace
+        , class AliasType =
+            typename Kokkos::Impl::if_c< ( sizeof(ValueType) ==  4 ) , int ,
+            typename Kokkos::Impl::if_c< ( sizeof(ValueType) ==  8 ) , int2 ,
+            typename Kokkos::Impl::if_c< ( sizeof(ValueType) == 16 ) , int4 , void
+            >::type
+            >::type
+            >::type
+        >
+class CudaTextureFetch {
+private:
+
+  cuda_texture_object_type  m_obj ;
+  const ValueType         * m_alloc_ptr ;
+  int                       m_offset ;
+
+public:
+
+  KOKKOS_INLINE_FUNCTION
+  CudaTextureFetch() : m_obj( 0 ) , m_alloc_ptr(0) , m_offset(0) {}
+
+  KOKKOS_INLINE_FUNCTION
+  ~CudaTextureFetch() {}
+
+  KOKKOS_INLINE_FUNCTION
+  CudaTextureFetch( const CudaTextureFetch & rhs )
+    : m_obj(       rhs.m_obj )
+    , m_alloc_ptr( rhs.m_alloc_ptr )
+    , m_offset(    rhs.m_offset )
+    {}
+
+  KOKKOS_INLINE_FUNCTION
+  CudaTextureFetch & operator = ( const CudaTextureFetch & rhs )
+    {
+      m_obj       = rhs.m_obj ;
+      m_alloc_ptr = rhs.m_alloc_ptr ;
+      m_offset    = rhs.m_offset ;
+      return *this ;
+    }
+
+
+  KOKKOS_INLINE_FUNCTION explicit
+  CudaTextureFetch( const ValueType * const arg_ptr )
+    : m_obj( 0 ) , m_alloc_ptr(0) , m_offset(0)
+    {
+#if defined( __CUDACC__ ) && ! defined( __CUDA_ARCH__ )
+      MemorySpace::texture_object_attach( arg_ptr
+                                        , sizeof(ValueType)
+                                        , cudaCreateChannelDesc< AliasType >()
+                                        , & m_obj
+                                        , reinterpret_cast<const void **>( & m_alloc_ptr )
+                                        , & m_offset
+                                        );
+#endif
+    }
+
+  KOKKOS_INLINE_FUNCTION
+  CudaTextureFetch & operator = ( const ValueType * arg_ptr )
+    {
+#if defined( __CUDACC__ ) && ! defined( __CUDA_ARCH__ )
+      MemorySpace::texture_object_attach( arg_ptr
+                                        , sizeof(ValueType)
+                                        , cudaCreateChannelDesc< AliasType >()
+                                        , & m_obj
+                                        , reinterpret_cast<const void **>( & m_alloc_ptr )
+                                        , & m_offset
+                                        );
+#endif
+      return *this ;
+    }
+
+
+  KOKKOS_INLINE_FUNCTION
+  operator const ValueType * () const { return m_alloc_ptr + m_offset ; }
+
+
+  template< typename iType >
+  KOKKOS_INLINE_FUNCTION
+  ValueType operator[]( const iType & i ) const
+    {
+#if defined( __CUDA_ARCH__ ) && ( 300 <= __CUDA_ARCH__ )
+#if defined( KOKKOS_USE_LDG_INTRINSIC )
+      // Enable the usage of the _ldg intrinsic even in cases where texture fetches work
+      // Currently texture fetches are faster, but that might change in the future
+      return _ldg( & m_alloc_ptr[i+m_offset] );
+#else /* ! defined( KOKKOS_USE_LDG_INTRINSIC ) */
+      AliasType v = tex1Dfetch<AliasType>( m_obj , i + m_offset );
+
+      return  *(reinterpret_cast<ValueType*> (&v));
+#endif /* ! defined( KOKKOS_USE_LDG_INTRINSIC ) */
+#else  /* ! defined( __CUDA_ARCH__ ) && ( 300 <= __CUDA_ARCH__ ) */
+      return m_alloc_ptr[ i + m_offset ];
+#endif
+  }
+};
+
+template< typename ValueType >
+class CudaTextureFetch< const ValueType, void >
+{
+private:
+  const ValueType * m_ptr ;
+public:
+
+  KOKKOS_INLINE_FUNCTION
+  CudaTextureFetch() : m_ptr(0) {};
+
+  KOKKOS_INLINE_FUNCTION
+  ~CudaTextureFetch() {
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  CudaTextureFetch( const CudaTextureFetch & rhs ) : m_ptr(rhs.m_ptr) {}
+
+  KOKKOS_INLINE_FUNCTION
+  CudaTextureFetch & operator = ( const CudaTextureFetch & rhs ) {
+    m_ptr = rhs.m_ptr;
+    return *this ;
+  }
+
+  explicit KOKKOS_INLINE_FUNCTION
+  CudaTextureFetch( ValueType * const base_view_ptr ) {
+    m_ptr = base_view_ptr;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  CudaTextureFetch & operator = (const ValueType* base_view_ptr) {
+    m_ptr = base_view_ptr;
+    return *this;
+  }
+
+
+  KOKKOS_INLINE_FUNCTION
+  operator const ValueType * () const { return m_ptr ; }
+
+
+  template< typename iType >
+  KOKKOS_INLINE_FUNCTION
+  ValueType operator[]( const iType & i ) const
+  {
+  #if defined( __CUDA_ARCH__ ) && ( 300 <= __CUDA_ARCH__ )
+    return _ldg(&m_ptr[i]);
+  #else
+    return m_ptr[ i ];
+  #endif
+  }
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+/** \brief  Replace Default ViewDataHandle with Cuda texture fetch specialization
+ *          if 'const' value type, CudaSpace and random access.
+ */
+template< class ViewTraits >
+class ViewDataHandle< ViewTraits ,
+  typename enable_if< ( is_same< typename ViewTraits::memory_space,CudaSpace>::value ||
+                        is_same< typename ViewTraits::memory_space,CudaUVMSpace>::value )
+                      &&
+                      is_same<typename ViewTraits::const_value_type,typename ViewTraits::value_type>::value
+                      &&
+                      ViewTraits::memory_traits::RandomAccess
+                    >::type >
+{
+public:
+  enum { ReturnTypeIsReference = false };
+
+  typedef Impl::CudaTextureFetch< typename ViewTraits::value_type
+                                , typename ViewTraits::memory_space > handle_type;
+
+  typedef typename ViewTraits::value_type return_type;
+};
+
+}
+}
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #ifndef KOKKOS_CUDA_VIEW_HPP */
+
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_abort.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_abort.hpp
new file mode 100755
index 0000000000..bd85259ce0
--- /dev/null
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_abort.hpp
@@ -0,0 +1,117 @@
+/*
+//@HEADER
+// ************************************************************************
+// 
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov) 
+// 
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_CUDA_ABORT_HPP
+#define KOKKOS_CUDA_ABORT_HPP
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#if defined( __CUDACC__ ) && defined( __CUDA_ARCH__ )
+
+#include <cuda.h>
+
+#if ! defined( CUDA_VERSION ) || ( CUDA_VERSION < 4010 )
+#error "Cuda version 4.1 or greater required"
+#endif
+
+#if ( __CUDA_ARCH__ < 200 )
+#error "Cuda device capability 2.0 or greater required"
+#endif
+
+extern "C" {
+/*  Cuda runtime function, declared in <crt/device_runtime.h>
+ *  Requires capability 2.x or better.
+ */
+extern __device__ void __assertfail(
+  const void  *message,
+  const void  *file,
+  unsigned int line,
+  const void  *function,
+  size_t       charsize);
+}
+
+namespace Kokkos {
+namespace Impl {
+
+__device__ inline
+void cuda_abort( const char * const message )
+{
+  const char empty[] = "" ;
+
+  __assertfail( (const void *) message ,
+                (const void *) empty ,
+                (unsigned int) 0 ,
+                (const void *) empty ,
+                sizeof(char) );
+}
+
+} // namespace Impl
+} // namespace Kokkos
+
+#else
+
+namespace Kokkos {
+namespace Impl {
+KOKKOS_INLINE_FUNCTION
+void cuda_abort( const char * const ) {}
+}
+}
+
+#endif /* #if defined( __CUDACC__ ) && defined( __CUDA_ARCH__ ) */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA )
+namespace Kokkos {
+__device__ inline
+void abort( const char * const message ) { Kokkos::Impl::cuda_abort(message); }
+}
+#endif /* defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA ) */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #ifndef KOKKOS_CUDA_ABORT_HPP */
+
diff --git a/lib/kokkos/core/src/Kokkos_Atomic.hpp b/lib/kokkos/core/src/Kokkos_Atomic.hpp
new file mode 100755
index 0000000000..856c740ea7
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_Atomic.hpp
@@ -0,0 +1,236 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+/// \file Kokkos_Atomic.hpp
+/// \brief Atomic functions
+///
+/// This header file defines prototypes for the following atomic functions:
+///   - exchange
+///   - compare and exchange
+///   - add
+///
+/// Supported types include:
+///   - signed and unsigned 4 and 8 byte integers
+///   - float
+///   - double
+///
+/// They are implemented through GCC compatible intrinsics, OpenMP
+/// directives and native CUDA intrinsics.
+///
+/// Including this header file requires one of the following
+/// compilers:
+///   - NVCC (for CUDA device code only)
+///   - GCC (for host code only)
+///   - Intel (for host code only)
+///   - A compiler that supports OpenMP 3.1 (for host code only)
+
+#ifndef KOKKOS_ATOMIC_HPP
+#define KOKKOS_ATOMIC_HPP
+
+#include <Kokkos_Macros.hpp>
+#include <impl/Kokkos_Traits.hpp>
+
+//----------------------------------------------------------------------------
+
+#if defined( __CUDA_ARCH__ )
+
+// Compiling NVIDIA device code, must use Cuda atomics:
+
+#define KOKKOS_ATOMICS_USE_CUDA
+
+#elif ! defined( KOKKOS_ATOMICS_USE_GCC ) && \
+      ! defined( KOKKOS_ATOMICS_USE_INTEL ) && \
+      ! defined( KOKKOS_ATOMICS_USE_OMP31 )
+
+// Compiling for non-Cuda atomic implementation has not been pre-selected.
+// Choose the best implementation for the detected compiler.
+// Preference: GCC, INTEL, OMP31
+
+#if defined( KOKKOS_COMPILER_GNU ) || \
+    defined( KOKKOS_COMPILER_CLANG )
+
+#define KOKKOS_ATOMICS_USE_GCC
+
+#elif defined( KOKKOS_COMPILER_INTEL ) || \
+      defined( KOKKOS_COMPILER_CRAYC )
+
+#define KOKKOS_ATOMICS_USE_INTEL
+
+#elif defined( _OPENMP ) && ( 201107 <= _OPENMP )
+
+#define KOKKOS_ATOMICS_USE_OMP31
+
+#else
+
+#error "KOKKOS_ATOMICS_USE : Unsupported compiler"
+
+#endif
+
+#endif /* Not pre-selected atomic implementation */
+
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+template <typename T>
+KOKKOS_INLINE_FUNCTION
+void atomic_add(volatile T * const dest, const T src);
+
+// Atomic increment
+template<typename T>
+KOKKOS_INLINE_FUNCTION
+void atomic_increment(volatile T* a);
+
+template<typename T>
+KOKKOS_INLINE_FUNCTION
+void atomic_decrement(volatile T* a);
+}
+
+
+#include<impl/Kokkos_Atomic_Assembly_X86.hpp>
+
+namespace Kokkos {
+
+
+inline
+const char * atomic_query_version()
+{
+#if defined( KOKKOS_ATOMICS_USE_CUDA )
+  return "KOKKOS_ATOMICS_USE_CUDA" ;
+#elif defined( KOKKOS_ATOMICS_USE_GCC )
+  return "KOKKOS_ATOMICS_USE_GCC" ;
+#elif defined( KOKKOS_ATOMICS_USE_INTEL )
+  return "KOKKOS_ATOMICS_USE_INTEL" ;
+#elif defined( KOKKOS_ATOMICS_USE_OMP31 )
+  return "KOKKOS_ATOMICS_USE_OMP31" ;
+#endif
+}
+
+} // namespace Kokkos
+
+//#include "impl/Kokkos_Atomic_Assembly_X86.hpp"
+
+//----------------------------------------------------------------------------
+// Atomic exchange
+//
+// template< typename T >
+// T atomic_exchange( volatile T* const dest , const T val )
+// { T tmp = *dest ; *dest = val ; return tmp ; }
+
+#include "impl/Kokkos_Atomic_Exchange.hpp"
+
+//----------------------------------------------------------------------------
+// Atomic compare-and-exchange
+//
+// template<class T>
+// bool atomic_compare_exchange_strong(volatile T* const dest, const T compare, const T val)
+// { bool equal = compare == *dest ; if ( equal ) { *dest = val ; } return equal ; }
+
+#include "impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp"
+
+//----------------------------------------------------------------------------
+// Atomic fetch and add
+//
+// template<class T>
+// T atomic_fetch_add(volatile T* const dest, const T val)
+// { T tmp = *dest ; *dest += val ; return tmp ; }
+
+#include "impl/Kokkos_Atomic_Fetch_Add.hpp"
+
+//----------------------------------------------------------------------------
+// Atomic fetch and or
+//
+// template<class T>
+// T atomic_fetch_or(volatile T* const dest, const T val)
+// { T tmp = *dest ; *dest = tmp | val ; return tmp ; }
+
+#include "impl/Kokkos_Atomic_Fetch_Or.hpp"
+
+//----------------------------------------------------------------------------
+// Atomic fetch and and
+//
+// template<class T>
+// T atomic_fetch_and(volatile T* const dest, const T val)
+// { T tmp = *dest ; *dest = tmp & val ; return tmp ; }
+
+#include "impl/Kokkos_Atomic_Fetch_And.hpp"
+
+//----------------------------------------------------------------------------
+// Memory fence
+//
+// All loads and stores from this thread will be globally consistent before continuing
+//
+// void memory_fence() {...};
+#include "impl/Kokkos_Memory_Fence.hpp"
+
+//----------------------------------------------------------------------------
+// Provide volatile_load and safe_load
+//
+// T volatile_load(T const volatile * const ptr);
+//
+// T const& safe_load(T const * const ptr);
+// XEON PHI
+// T safe_load(T const * const ptr
+
+#include "impl/Kokkos_Volatile_Load.hpp"
+
+#include "impl/Kokkos_Atomic_Generic.hpp"
+
+//----------------------------------------------------------------------------
+// This atomic-style macro should be an inlined function, not a macro
+
+#if defined( KOKKOS_COMPILER_GNU )
+
+  #define KOKKOS_NONTEMPORAL_PREFETCH_LOAD(addr) __builtin_prefetch(addr,0,0)
+  #define KOKKOS_NONTEMPORAL_PREFETCH_STORE(addr) __builtin_prefetch(addr,1,0)
+
+#else
+
+  #define KOKKOS_NONTEMPORAL_PREFETCH_LOAD(addr) ((void)0)
+  #define KOKKOS_NONTEMPORAL_PREFETCH_STORE(addr) ((void)0)
+
+#endif
+
+//----------------------------------------------------------------------------
+
+#endif /* KOKKOS_ATOMIC_HPP */
+
diff --git a/lib/kokkos/core/src/Kokkos_Core.hpp b/lib/kokkos/core/src/Kokkos_Core.hpp
new file mode 100755
index 0000000000..8f5f34bfd3
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_Core.hpp
@@ -0,0 +1,106 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                             Kokkos
+//         Manycore Performance-Portable Multidimensional Arrays
+//
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_CORE_HPP
+#define KOKKOS_CORE_HPP
+
+//----------------------------------------------------------------------------
+// Include the execution space header files for the enabled execution spaces.
+
+#include <Kokkos_Core_fwd.hpp>
+
+#if defined( KOKKOS_HAVE_CUDA )
+#include <Kokkos_Cuda.hpp>
+#endif
+
+#if defined( KOKKOS_HAVE_OPENMP )
+#include <Kokkos_OpenMP.hpp>
+#endif
+
+#if defined( KOKKOS_HAVE_SERIAL )
+#include <Kokkos_Serial.hpp>
+#endif
+
+#if defined( KOKKOS_HAVE_PTHREAD )
+#include <Kokkos_Threads.hpp>
+#endif
+
+#include <Kokkos_Pair.hpp>
+#include <Kokkos_View.hpp>
+#include <Kokkos_Vectorization.hpp>
+#include <Kokkos_Atomic.hpp>
+#include <Kokkos_hwloc.hpp>
+
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+struct InitArguments {
+  int num_threads;
+  int num_numa;
+  int device_id;
+
+  InitArguments() {
+    num_threads = -1;
+    num_numa = -1;
+    device_id = -1;
+  }
+};
+
+void initialize(int& narg, char* arg[]);
+
+void initialize(const InitArguments& args = InitArguments());
+
+/** \brief  Finalize the spaces that were initialized via Kokkos::initialize */
+void finalize();
+
+/** \brief  Finalize all known execution spaces */
+void finalize_all();
+
+void fence();
+
+}
+
+#endif
diff --git a/lib/kokkos/core/src/Kokkos_Core_fwd.hpp b/lib/kokkos/core/src/Kokkos_Core_fwd.hpp
new file mode 100755
index 0000000000..2661d315a3
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_Core_fwd.hpp
@@ -0,0 +1,150 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                             Kokkos
+//         Manycore Performance-Portable Multidimensional Arrays
+//
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_CORE_FWD_HPP
+#define KOKKOS_CORE_FWD_HPP
+
+//----------------------------------------------------------------------------
+// Kokkos_Macros.hpp does introspection on configuration options
+// and compiler environment then sets a collection of #define macros.
+
+#include <Kokkos_Macros.hpp>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+// Forward declarations for class inter-relationships
+
+namespace Kokkos {
+
+class HostSpace ; ///< Memory space for main process and CPU execution spaces
+
+#if defined( KOKKOS_HAVE_SERIAL )
+class Serial ;    ///< Execution space main process on CPU
+#endif // defined( KOKKOS_HAVE_SERIAL )
+
+#if defined( KOKKOS_HAVE_PTHREAD )
+class Threads ;  ///< Execution space with pthreads back-end
+#endif
+
+#if defined( KOKKOS_HAVE_OPENMP )
+class OpenMP ; ///< OpenMP execution space
+#endif
+
+#if defined( KOKKOS_HAVE_CUDA )
+class CudaSpace ;            ///< Memory space on Cuda GPU
+class CudaUVMSpace ;         ///< Memory space on Cuda GPU with UVM
+class CudaHostPinnedSpace ;  ///< Memory space on Host accessible to Cuda GPU
+class Cuda ;                 ///< Execution space for Cuda GPU
+#endif
+
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+// Set the default execution space.
+
+/// Define Kokkos::DefaultExecutionSpace as per configuration option
+/// or chosen from the enabled execution spaces in the following order:
+/// Kokkos::Cuda, Kokkos::OpenMP, Kokkos::Threads, Kokkos::Serial
+
+namespace Kokkos {
+
+#if   defined ( KOKKOS_HAVE_DEFAULT_DEVICE_TYPE_CUDA )
+  typedef Kokkos::Cuda DefaultExecutionSpace ;
+#elif defined ( KOKKOS_HAVE_DEFAULT_DEVICE_TYPE_OPENMP )
+  typedef OpenMP DefaultExecutionSpace ;
+#elif defined ( KOKKOS_HAVE_DEFAULT_DEVICE_TYPE_THREADS )
+  typedef Threads DefaultExecutionSpace ;
+#elif defined ( KOKKOS_HAVE_DEFAULT_DEVICE_TYPE_SERIAL )
+  typedef Serial DefaultExecutionSpace ;
+#else
+#  error "At least one of the following execution spaces must be defined in order to use Kokkos: Kokkos::Cuda, Kokkos::OpenMP, Kokkos::Serial, or Kokkos::Threads."
+#endif
+
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+// Detect the active execution space and define its memory space.
+// This is used to verify whether a running kernel can access
+// a given memory space.
+
+namespace Kokkos {
+namespace Impl {
+
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA ) && defined (KOKKOS_HAVE_CUDA)
+typedef Kokkos::CudaSpace  ActiveExecutionMemorySpace ;
+#elif defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+typedef Kokkos::HostSpace  ActiveExecutionMemorySpace ;
+#else
+typedef void ActiveExecutionMemorySpace ;
+#endif
+
+template< class ActiveSpace , class MemorySpace >
+struct VerifyExecutionCanAccessMemorySpace {
+  enum {value = 0};
+};
+
+template< class Space >
+struct VerifyExecutionCanAccessMemorySpace< Space , Space >
+{
+  enum {value = 1};
+  KOKKOS_INLINE_FUNCTION static void verify(void) {}
+  KOKKOS_INLINE_FUNCTION static void verify(const void *) {}
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+#define KOKKOS_RESTRICT_EXECUTION_TO_DATA( DATA_SPACE , DATA_PTR ) \
+  Kokkos::Impl::VerifyExecutionCanAccessMemorySpace< \
+    Kokkos::Impl::ActiveExecutionMemorySpace , DATA_SPACE >::verify( DATA_PTR )
+
+#define KOKKOS_RESTRICT_EXECUTION_TO_( DATA_SPACE ) \
+  Kokkos::Impl::VerifyExecutionCanAccessMemorySpace< \
+    Kokkos::Impl::ActiveExecutionMemorySpace , DATA_SPACE >::verify()
+
+#endif /* #ifndef KOKKOS_CORE_FWD_HPP */
+
diff --git a/lib/kokkos/core/src/Kokkos_CrsArray.hpp b/lib/kokkos/core/src/Kokkos_CrsArray.hpp
new file mode 100755
index 0000000000..53ab15b218
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_CrsArray.hpp
@@ -0,0 +1,171 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                             Kokkos
+//         Manycore Performance-Portable Multidimensional Arrays
+//
+//              Copyright (2012) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_CRSARRAY_HPP
+#define KOKKOS_CRSARRAY_HPP
+
+#include <string>
+#include <vector>
+
+#include <Kokkos_View.hpp>
+
+namespace Kokkos {
+
+/// \class CrsArray
+/// \brief Compressed row storage array.
+///
+/// \tparam DataType The type of stored entries.  If a CrsArray is
+///   used as the graph of a sparse matrix, then this is usually an
+///   integer type, the type of the column indices in the sparse
+///   matrix.
+///
+/// \tparam Arg1Type The second template parameter, corresponding
+///   either to the Space type (if there are no more template
+///   parameters) or to the Layout type (if there is at least one more
+///   template parameter).
+///
+/// \tparam Arg2Type The third template parameter, which if provided
+///   corresponds to the Space type.
+///
+/// \tparam SizeType The type of row offsets.  Usually the default
+///   parameter suffices.  However, setting a nondefault value is
+///   necessary in some cases, for example, if you want to have a
+///   sparse matrices with dimensions (and therefore column indices)
+///   that fit in \c int, but want to store more than <tt>INT_MAX</tt>
+///   entries in the sparse matrix.
+///
+/// A row has a range of entries:
+/// <ul>
+/// <li> <tt> row_map[i0] <= entry < row_map[i0+1] </tt> </li>
+/// <li> <tt> 0 <= i1 < row_map[i0+1] - row_map[i0] </tt> </li>
+/// <li> <tt> entries( entry ,            i2 , i3 , ... ); </tt> </li>
+/// <li> <tt> entries( row_map[i0] + i1 , i2 , i3 , ... ); </tt> </li>
+/// </ul>
+template< class DataType,
+          class Arg1Type,
+          class Arg2Type = void,
+          typename SizeType = typename ViewTraits<DataType*, Arg1Type, Arg2Type, void >::size_type>
+class CrsArray {
+private:
+  typedef ViewTraits<DataType*, Arg1Type, Arg2Type, void> traits ;
+
+public:
+  typedef DataType                                            data_type;
+  typedef typename traits::array_layout                       array_layout;
+  typedef typename traits::execution_space                    execution_space ;
+  typedef typename traits::memory_space                       memory_space ;
+  typedef SizeType                                            size_type;
+
+  typedef CrsArray< DataType , Arg1Type , Arg2Type , SizeType > crsarray_type;
+  typedef CrsArray< DataType , array_layout , typename traits::host_mirror_space , SizeType > HostMirror;
+  typedef View< const size_type* , array_layout, execution_space >  row_map_type;
+  typedef View<       DataType*  , array_layout, execution_space >  entries_type;
+
+  entries_type entries;
+  row_map_type row_map;
+
+  //! Construct an empty view.
+  CrsArray () : entries(), row_map() {}
+
+  //! Copy constructor (shallow copy).
+  CrsArray (const CrsArray& rhs) : entries (rhs.entries), row_map (rhs.row_map)
+  {}
+
+  /** \brief  Assign to a view of the rhs array.
+   *          If the old view is the last view
+   *          then allocated memory is deallocated.
+   */
+  CrsArray& operator= (const CrsArray& rhs) {
+    entries = rhs.entries;
+    row_map = rhs.row_map;
+    return *this;
+  }
+
+  /**  \brief  Destroy this view of the array.
+   *           If the last view then allocated memory is deallocated.
+   */
+  ~CrsArray() {}
+};
+
+//----------------------------------------------------------------------------
+
+template< class CrsArrayType , class InputSizeType >
+typename CrsArrayType::crsarray_type
+create_crsarray( const std::string & label ,
+                 const std::vector< InputSizeType > & input );
+
+template< class CrsArrayType , class InputSizeType >
+typename CrsArrayType::crsarray_type
+create_crsarray( const std::string & label ,
+                 const std::vector< std::vector< InputSizeType > > & input );
+
+//----------------------------------------------------------------------------
+
+template< class DataType ,
+          class Arg1Type ,
+          class Arg2Type ,
+          typename SizeType >
+typename CrsArray< DataType , Arg1Type , Arg2Type , SizeType >::HostMirror
+create_mirror_view( const CrsArray<DataType,Arg1Type,Arg2Type,SizeType > & input );
+
+template< class DataType ,
+          class Arg1Type ,
+          class Arg2Type ,
+          typename SizeType >
+typename CrsArray< DataType , Arg1Type , Arg2Type , SizeType >::HostMirror
+create_mirror( const CrsArray<DataType,Arg1Type,Arg2Type,SizeType > & input );
+
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#include <impl/Kokkos_CrsArray_factory.hpp>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #ifndef KOKKOS_CRSARRAY_HPP */
+
diff --git a/lib/kokkos/core/src/Kokkos_Cuda.hpp b/lib/kokkos/core/src/Kokkos_Cuda.hpp
new file mode 100755
index 0000000000..e3325a9758
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_Cuda.hpp
@@ -0,0 +1,263 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                             Kokkos
+//         Manycore Performance-Portable Multidimensional Arrays
+//
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_CUDA_HPP
+#define KOKKOS_CUDA_HPP
+
+#include <Kokkos_Core_fwd.hpp>
+
+// If CUDA execution space is enabled then use this header file.
+
+#if defined( KOKKOS_HAVE_CUDA )
+
+#include <iosfwd>
+#include <vector>
+
+#include <Kokkos_CudaSpace.hpp>
+
+#include <Kokkos_Parallel.hpp>
+#include <Kokkos_Layout.hpp>
+#include <Kokkos_ScratchSpace.hpp>
+#include <Kokkos_MemoryTraits.hpp>
+#include <impl/Kokkos_Tags.hpp>
+
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Impl {
+class CudaExec ;
+} // namespace Impl
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+
+/// \class Cuda
+/// \brief Kokkos Execution Space that uses CUDA to run on GPUs.
+///
+/// An "execution space" represents a parallel execution model.  It tells Kokkos
+/// how to parallelize the execution of kernels in a parallel_for or
+/// parallel_reduce.  For example, the Threads execution space uses Pthreads or
+/// C++11 threads on a CPU, the OpenMP execution space uses the OpenMP language
+/// extensions, and the Serial execution space executes "parallel" kernels
+/// sequentially.  The Cuda execution space uses NVIDIA's CUDA programming
+/// model to execute kernels in parallel on GPUs.
+class Cuda {
+public:
+  //! \name Type declarations that all Kokkos execution spaces must provide.
+  //@{
+
+  //! Tag this class as a kokkos execution space
+  typedef Cuda                  execution_space ;
+
+#if defined( KOKKOS_USE_CUDA_UVM )
+  //! This execution space's preferred memory space.
+  typedef CudaUVMSpace          memory_space ;
+#else
+  //! This execution space's preferred memory space.
+  typedef CudaSpace             memory_space ;
+#endif
+
+  //! The size_type best suited for this execution space.
+  typedef memory_space::size_type  size_type ;
+
+  //! This execution space's preferred array layout.
+  typedef LayoutLeft            array_layout ;
+
+  //! For backward compatibility
+  typedef Cuda                  device_type ;
+  //! 
+  typedef ScratchMemorySpace< Cuda >  scratch_memory_space ;
+
+  //@}
+  //--------------------------------------------------
+  //! \name Functions that all Kokkos devices must implement.
+  //@{
+
+  /// \brief True if and only if this method is being called in a
+  ///   thread-parallel function.
+  KOKKOS_INLINE_FUNCTION static int in_parallel() {
+#if defined( __CUDA_ARCH__ )
+    return true;
+#else
+    return false;
+#endif
+  }
+
+  /** \brief  Set the device in a "sleep" state.
+   *
+   * This function sets the device in a "sleep" state in which it is
+   * not ready for work.  This may consume less resources than if the
+   * device were in an "awake" state, but it may also take time to
+   * bring the device from a sleep state to be ready for work.
+   *
+   * \return True if the device is in the "sleep" state, else false if
+   *   the device is actively working and could not enter the "sleep"
+   *   state.
+   */
+  static bool sleep();
+
+  /// \brief Wake the device from the 'sleep' state so it is ready for work.
+  ///
+  /// \return True if the device is in the "ready" state, else "false"
+  ///  if the device is actively working (which also means that it's
+  ///  awake).
+  static bool wake();
+
+  /// \brief Wait until all dispatched functors complete.
+  ///
+  /// The parallel_for or parallel_reduce dispatch of a functor may
+  /// return asynchronously, before the functor completes.  This
+  /// method does not return until all dispatched functors on this
+  /// device have completed.
+  static void fence();
+
+  //! Free any resources being consumed by the device.
+  static void finalize();
+
+  //! Has been initialized
+  static int is_initialized();
+
+  //! Print configuration information to the given output stream.
+  static void print_configuration( std::ostream & , const bool detail = false );
+
+  //@}
+  //--------------------------------------------------
+  //! \name  Cuda space instances
+
+  ~Cuda() {}
+  Cuda();
+  explicit Cuda( const int instance_id );
+
+#if defined( KOKKOS_HAVE_CXX11 )
+  Cuda & operator = ( const Cuda & ) = delete ;
+#else
+private:
+  Cuda & operator = ( const Cuda & );
+public:
+#endif
+
+  //--------------------------------------------------------------------------
+  //! \name Device-specific functions
+  //@{
+
+  struct SelectDevice {
+    int cuda_device_id ;
+    SelectDevice() : cuda_device_id(0) {}
+    explicit SelectDevice( int id ) : cuda_device_id( id ) {}
+  };
+
+  //! Initialize, telling the CUDA run-time library which device to use.
+  static void initialize( const SelectDevice = SelectDevice()
+                        , const size_t num_instances = 1 );
+
+  /// \brief Cuda device architecture of the selected device.
+  ///
+  /// This matches the __CUDA_ARCH__ specification.
+  static size_type device_arch();
+
+  //! Query device count.
+  static size_type detect_device_count();
+
+  /** \brief  Detect the available devices and their architecture
+   *          as defined by the __CUDA_ARCH__ specification.
+   */
+  static std::vector<unsigned> detect_device_arch();
+
+  //@}
+  //--------------------------------------------------------------------------
+
+  const cudaStream_t m_stream ;
+  const int          m_device ;
+};
+
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Impl {
+
+template<>
+struct VerifyExecutionCanAccessMemorySpace
+  < Kokkos::CudaSpace
+  , Kokkos::Cuda::scratch_memory_space
+  >
+{
+  enum { value = true };
+  KOKKOS_INLINE_FUNCTION static void verify( void ) { }
+  KOKKOS_INLINE_FUNCTION static void verify( const void * ) { }
+};
+
+template<>
+struct VerifyExecutionCanAccessMemorySpace
+  < Kokkos::HostSpace
+  , Kokkos::Cuda::scratch_memory_space
+  >
+{
+  enum { value = false };
+  inline static void verify( void ) { CudaSpace::access_error(); }
+  inline static void verify( const void * p ) { CudaSpace::access_error(p); }
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
+#include <Cuda/Kokkos_CudaExec.hpp>
+#include <Cuda/Kokkos_Cuda_View.hpp>
+#include <Cuda/Kokkos_Cuda_Parallel.hpp>
+
+//----------------------------------------------------------------------------
+
+#endif /* #if defined( KOKKOS_HAVE_CUDA ) */
+#endif /* #ifndef KOKKOS_CUDA_HPP */
+
+
+
diff --git a/lib/kokkos/core/src/Kokkos_CudaSpace.hpp b/lib/kokkos/core/src/Kokkos_CudaSpace.hpp
new file mode 100755
index 0000000000..2c4686126e
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_CudaSpace.hpp
@@ -0,0 +1,468 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_CUDASPACE_HPP
+#define KOKKOS_CUDASPACE_HPP
+
+#if defined( KOKKOS_HAVE_CUDA )
+
+#include <iosfwd>
+#include <typeinfo>
+#include <string>
+
+#include <Kokkos_Core_fwd.hpp>
+#include <Kokkos_HostSpace.hpp>
+#include <Cuda/Kokkos_Cuda_abort.hpp>
+
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+
+/** \brief  Cuda on-device memory management */
+
+class CudaSpace {
+public:
+
+  //! Tag this class as a kokkos memory space
+  typedef CudaSpace             memory_space ;
+  typedef Kokkos::Cuda          execution_space ;
+  typedef unsigned int          size_type ;
+
+  /** \brief  Allocate a contiguous block of memory on the Cuda device.
+   *
+   *  The input label is associated with the block of memory.
+   *  The block of memory is tracked via reference counting where
+   *  allocation gives it a reference count of one.
+   *
+   *  Allocation may only occur on the master thread of the process.
+   */
+  static void * allocate( const std::string & label , const size_t size );
+
+  /** \brief  Increment the reference count of the block of memory
+   *          in which the input pointer resides.
+   *
+   *          Reference counting only occurs on the master thread.
+   */
+  static void increment( const void * );
+
+  /** \brief  Decrement the reference count of the block of memory
+   *          in which the input pointer resides.  If the reference
+   *          count falls to zero the memory is deallocated.
+   *
+   *          Reference counting only occurs on the master thread.
+   */
+  static void decrement( const void * );
+
+  /** \brief  Get the reference count of the block of memory
+   *          in which the input pointer resides.  If the reference
+   *          count is zero the memory region is not tracked.
+   *
+   *          Reference counting only occurs on the master thread.
+   */
+  static int count( const void * );
+
+  /** \brief  Print all tracked memory to the output stream. */
+  static void print_memory_view( std::ostream & );
+
+  /** \brief  Retrieve label associated with the input pointer */
+  static std::string query_label( const void * );
+
+  /*--------------------------------*/
+  /** \brief  Cuda specific function to attached texture object to an allocation.
+   *          Output the texture object, base pointer, and offset from the input pointer.
+   */
+#if defined( __CUDACC__ )
+  static void texture_object_attach( const void            * const arg_ptr
+                                   , const unsigned                arg_type_size
+                                   , ::cudaChannelFormatDesc const & arg_desc
+                                   , ::cudaTextureObject_t * const arg_tex_obj
+                                   , void const           ** const arg_alloc_ptr
+                                   , int                   * const arg_offset
+                                   );
+#endif
+
+  /*--------------------------------*/
+  /** \brief  Error reporting for HostSpace attempt to access CudaSpace */
+  static void access_error();
+  static void access_error( const void * const );
+};
+
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+
+/** \brief  Cuda memory that is accessible to Host execution space
+ *          through Cuda's unified virtual memory (UVM) runtime.
+ */
+class CudaUVMSpace {
+public:
+
+  //! Tag this class as a kokkos memory space
+  typedef CudaUVMSpace          memory_space ;
+  typedef Cuda                  execution_space ;
+  typedef unsigned int          size_type ;
+
+  /** \brief  If UVM capability is available */
+  static bool available();
+
+  /** \brief  Allocate a contiguous block of memory on the Cuda device.
+   *
+   *  The input label is associated with the block of memory.
+   *  The block of memory is tracked via reference counting where
+   *  allocation gives it a reference count of one.
+   *
+   *  Allocation may only occur on the master thread of the process.
+   */
+  static void * allocate( const std::string & label , const size_t size );
+
+  /** \brief  Increment the reference count of the block of memory
+   *          in which the input pointer resides.
+   *
+   *          Reference counting only occurs on the master thread.
+   */
+  static void increment( const void * );
+
+  /** \brief  Decrement the reference count of the block of memory
+   *          in which the input pointer resides.  If the reference
+   *          count falls to zero the memory is deallocated.
+   *
+   *          Reference counting only occurs on the master thread.
+   */
+  static void decrement( const void * );
+
+  /** \brief  Get the reference count of the block of memory
+   *          in which the input pointer resides.  If the reference
+   *          count is zero the memory region is not tracked.
+   *
+   *          Reference counting only occurs on the master thread.
+   */
+  static int count( const void * );
+
+  /** \brief  Print all tracked memory to the output stream. */
+  static void print_memory_view( std::ostream & );
+
+  /** \brief  Retrieve label associated with the input pointer */
+  static std::string query_label( const void * );
+
+  /** \brief  Cuda specific function to attached texture object to an allocation.
+   *          Output the texture object, base pointer, and offset from the input pointer.
+   */
+#if defined( __CUDACC__ )
+  static void texture_object_attach( const void            * const arg_ptr
+                                   , const unsigned                arg_type_size
+                                   , ::cudaChannelFormatDesc const & arg_desc
+                                   , ::cudaTextureObject_t * const arg_tex_obj
+                                   , void const           ** const arg_alloc_ptr
+                                   , int                   * const arg_offset
+                                   );
+#endif
+};
+
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+
+/** \brief  Host memory that is accessible to Cuda execution space
+ *          through Cuda's host-pinned memory allocation.
+ */
+class CudaHostPinnedSpace {
+public:
+
+  //! Tag this class as a kokkos memory space
+  typedef CudaHostPinnedSpace         memory_space ;
+  typedef unsigned int                size_type ;
+
+  /** \brief  Memory is in HostSpace so use the HostSpace::execution_space */
+  typedef HostSpace::execution_space  execution_space ;
+
+  /** \brief  Allocate a contiguous block of memory on the Cuda device.
+   *
+   *  The input label is associated with the block of memory.
+   *  The block of memory is tracked via reference counting where
+   *  allocation gives it a reference count of one.
+   *
+   *  Allocation may only occur on the master thread of the process.
+   */
+  static void * allocate( const std::string & label , const size_t size );
+
+  /** \brief  Increment the reference count of the block of memory
+   *          in which the input pointer resides.
+   *
+   *          Reference counting only occurs on the master thread.
+   */
+  static void increment( const void * );
+
+  /** \brief  Get the reference count of the block of memory
+   *          in which the input pointer resides.  If the reference
+   *          count is zero the memory region is not tracked.
+   *
+   *          Reference counting only occurs on the master thread.
+   */
+  static int count( const void * );
+
+  /** \brief  Decrement the reference count of the block of memory
+   *          in which the input pointer resides.  If the reference
+   *          count falls to zero the memory is deallocated.
+   *
+   *          Reference counting only occurs on the master thread.
+   */
+  static void decrement( const void * );
+
+  /** \brief  Print all tracked memory to the output stream. */
+  static void print_memory_view( std::ostream & );
+
+  /** \brief  Retrieve label associated with the input pointer */
+  static std::string query_label( const void * );
+};
+
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Impl {
+
+template<> struct DeepCopy< CudaSpace , CudaSpace >
+{
+  DeepCopy( void * dst , const void * src , size_t );
+  DeepCopy( const Cuda & , void * dst , const void * src , size_t );
+};
+
+template<> struct DeepCopy< CudaSpace , HostSpace >
+{
+  DeepCopy( void * dst , const void * src , size_t );
+  DeepCopy( const Cuda & , void * dst , const void * src , size_t );
+};
+
+template<> struct DeepCopy< HostSpace , CudaSpace >
+{
+  DeepCopy( void * dst , const void * src , size_t );
+  DeepCopy( const Cuda & , void * dst , const void * src , size_t );
+};
+
+template<> struct DeepCopy< CudaSpace , CudaUVMSpace >
+{
+  inline
+  DeepCopy( void * dst , const void * src , size_t n )
+  { (void) DeepCopy< CudaSpace , CudaSpace >( dst , src , n ); }
+};
+
+template<> struct DeepCopy< CudaSpace , CudaHostPinnedSpace >
+{
+  inline
+  DeepCopy( void * dst , const void * src , size_t n )
+  { (void) DeepCopy< CudaSpace , HostSpace >( dst , src , n ); }
+};
+
+
+template<> struct DeepCopy< CudaUVMSpace , CudaSpace >
+{
+  inline
+  DeepCopy( void * dst , const void * src , size_t n )
+  { (void) DeepCopy< CudaSpace , CudaSpace >( dst , src , n ); }
+};
+
+template<> struct DeepCopy< CudaUVMSpace , CudaUVMSpace >
+{
+  inline
+  DeepCopy( void * dst , const void * src , size_t n )
+  { (void) DeepCopy< CudaSpace , CudaSpace >( dst , src , n ); }
+};
+
+template<> struct DeepCopy< CudaUVMSpace , CudaHostPinnedSpace >
+{
+  inline
+  DeepCopy( void * dst , const void * src , size_t n )
+  { (void) DeepCopy< CudaSpace , HostSpace >( dst , src , n ); }
+};
+
+template<> struct DeepCopy< CudaUVMSpace , HostSpace >
+{
+  inline
+  DeepCopy( void * dst , const void * src , size_t n )
+  { (void) DeepCopy< CudaSpace , HostSpace >( dst , src , n ); }
+};
+
+
+template<> struct DeepCopy< CudaHostPinnedSpace , CudaSpace >
+{
+  inline
+  DeepCopy( void * dst , const void * src , size_t n )
+  { (void) DeepCopy< HostSpace , CudaSpace >( dst , src , n ); }
+};
+
+template<> struct DeepCopy< CudaHostPinnedSpace , CudaUVMSpace >
+{
+  inline
+  DeepCopy( void * dst , const void * src , size_t n )
+  { (void) DeepCopy< HostSpace , CudaSpace >( dst , src , n ); }
+};
+
+template<> struct DeepCopy< CudaHostPinnedSpace , CudaHostPinnedSpace >
+{
+  inline
+  DeepCopy( void * dst , const void * src , size_t n )
+  { (void) DeepCopy< HostSpace , HostSpace >( dst , src , n ); }
+};
+
+template<> struct DeepCopy< CudaHostPinnedSpace , HostSpace >
+{
+  inline
+  DeepCopy( void * dst , const void * src , size_t n )
+  { (void) DeepCopy< HostSpace , HostSpace >( dst , src , n ); }
+};
+
+
+template<> struct DeepCopy< HostSpace , CudaUVMSpace >
+{
+  inline
+  DeepCopy( void * dst , const void * src , size_t n )
+  { (void) DeepCopy< HostSpace , CudaSpace >( dst , src , n ); }
+};
+
+template<> struct DeepCopy< HostSpace , CudaHostPinnedSpace >
+{
+  inline
+  DeepCopy( void * dst , const void * src , size_t n )
+  { (void) DeepCopy< HostSpace , HostSpace >( dst , src , n ); }
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+/** Running in CudaSpace attempting to access HostSpace: error */
+template<>
+struct VerifyExecutionCanAccessMemorySpace< Kokkos::CudaSpace , Kokkos::HostSpace >
+{
+  enum { value = false };
+  KOKKOS_INLINE_FUNCTION static void verify( void )
+    { Kokkos::abort("Cuda code attempted to access HostSpace memory"); }
+
+  KOKKOS_INLINE_FUNCTION static void verify( const void * )
+    { Kokkos::abort("Cuda code attempted to access HostSpace memory"); }
+};
+
+/** Running in CudaSpace accessing CudaUVMSpace: ok */
+template<>
+struct VerifyExecutionCanAccessMemorySpace< Kokkos::CudaSpace , Kokkos::CudaUVMSpace >
+{
+  enum { value = true };
+  KOKKOS_INLINE_FUNCTION static void verify( void ) { }
+  KOKKOS_INLINE_FUNCTION static void verify( const void * ) { }
+};
+
+/** Running in CudaSpace accessing CudaHostPinnedSpace: ok */
+template<>
+struct VerifyExecutionCanAccessMemorySpace< Kokkos::CudaSpace , Kokkos::CudaHostPinnedSpace >
+{
+  enum { value = true };
+  KOKKOS_INLINE_FUNCTION static void verify( void ) { }
+  KOKKOS_INLINE_FUNCTION static void verify( const void * ) { }
+};
+
+/** Running in CudaSpace attempting to access an unknown space: error */
+template< class OtherSpace >
+struct VerifyExecutionCanAccessMemorySpace<
+  typename enable_if< ! is_same<Kokkos::CudaSpace,OtherSpace>::value , Kokkos::CudaSpace >::type ,
+  OtherSpace >
+{
+  enum { value = false };
+  KOKKOS_INLINE_FUNCTION static void verify( void )
+    { Kokkos::abort("Cuda code attempted to access unknown Space memory"); }
+
+  KOKKOS_INLINE_FUNCTION static void verify( const void * )
+    { Kokkos::abort("Cuda code attempted to access unknown Space memory"); }
+};
+
+//----------------------------------------------------------------------------
+/** Running in HostSpace attempting to access CudaSpace */
+template<>
+struct VerifyExecutionCanAccessMemorySpace< Kokkos::HostSpace , Kokkos::CudaSpace >
+{
+  enum { value = false };
+  inline static void verify( void ) { CudaSpace::access_error(); }
+  inline static void verify( const void * p ) { CudaSpace::access_error(p); }
+};
+
+/** Running in HostSpace accessing CudaUVMSpace is OK */
+template<>
+struct VerifyExecutionCanAccessMemorySpace< Kokkos::HostSpace , Kokkos::CudaUVMSpace >
+{
+  enum { value = true };
+  inline static void verify( void ) { }
+  inline static void verify( const void * ) { }
+};
+
+/** Running in HostSpace accessing CudaHostPinnedSpace is OK */
+template<>
+struct VerifyExecutionCanAccessMemorySpace< Kokkos::HostSpace , Kokkos::CudaHostPinnedSpace >
+{
+  enum { value = true };
+  KOKKOS_INLINE_FUNCTION static void verify( void ) {}
+  KOKKOS_INLINE_FUNCTION static void verify( const void * ) {}
+};
+
+//----------------------------------------------------------------------------
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #if defined( KOKKOS_HAVE_CUDA ) */
+#endif /* #define KOKKOS_CUDASPACE_HPP */
+
diff --git a/lib/kokkos/core/src/Kokkos_CudaTypes.hpp b/lib/kokkos/core/src/Kokkos_CudaTypes.hpp
new file mode 100755
index 0000000000..899e7e1fa5
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_CudaTypes.hpp
@@ -0,0 +1,139 @@
+/*
+//@HEADER
+// ************************************************************************
+// 
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov) 
+// 
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_CUDATYPES_HPP
+#define KOKKOS_CUDATYPES_HPP
+
+#include <Kokkos_Macros.hpp>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#if defined( __CUDACC__ )
+
+namespace Kokkos {
+
+typedef ::int2 int2 ;
+typedef ::int3 int3 ;
+typedef ::int4 int4 ;
+
+typedef ::float2 float2 ;
+typedef ::float3 float3 ;
+typedef ::float4 float4 ;
+
+typedef ::double2 double2 ;
+typedef ::double3 double3 ;
+typedef ::double4 double4 ;
+
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#else /* NOT #if defined( __CUDACC__ ) */
+
+namespace Kokkos {
+
+struct int2 {
+        int x;
+        int y;
+};
+
+struct int3 {
+        int x;
+        int y;
+        int z;
+};
+
+struct int4 {
+        int x;
+        int y;
+        int z;
+        int w;
+};
+
+struct float2 {
+        float x;
+        float y;
+};
+
+struct float3 {
+        float x;
+        float y;
+        float z;
+};
+
+struct float4 {
+        float x;
+        float y;
+        float z;
+        float w;
+};
+
+struct double2 {
+        double x;
+        double y;
+};
+
+struct double3 {
+        double x;
+        double y;
+        double z;
+};
+
+struct double4 {
+        double x;
+        double y;
+        double z;
+        double w;
+};
+
+} // namespace Kokkos
+
+#endif
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #define KOKKOS_CUDATYPES_HPP */
+
diff --git a/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp b/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp
new file mode 100755
index 0000000000..209ea4a50c
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp
@@ -0,0 +1,439 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_EXECPOLICY_HPP
+#define KOKKOS_EXECPOLICY_HPP
+
+#include <Kokkos_Core_fwd.hpp>
+#include <impl/Kokkos_Traits.hpp>
+#include <impl/Kokkos_StaticAssert.hpp>
+#include <impl/Kokkos_Tags.hpp>
+
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+/** \brief  Execution policy for work over a range of an integral type.
+ *
+ * Valid template argument options:
+ *
+ *  With a specified execution space:
+ *    < ExecSpace , WorkTag , { IntConst | IntType } >
+ *    < ExecSpace , WorkTag , void >
+ *    < ExecSpace , { IntConst | IntType } , void >
+ *    < ExecSpace , void , void >
+ *
+ *  With the default execution space:
+ *    < WorkTag , { IntConst | IntType } , void >
+ *    < WorkTag , void , void >
+ *    < { IntConst | IntType } , void , void >
+ *    < void , void , void >
+ *
+ *  IntType  is a fundamental integral type
+ *  IntConst is an Impl::integral_constant< IntType , Blocking >
+ *
+ *  Blocking is the granularity of partitioning the range among threads.
+ */
+template< class Arg0 = void , class Arg1 = void , class Arg2 = void 
+        , class ExecSpace =
+          // The first argument is the execution space,
+          // otherwise use the default execution space.
+          typename Impl::if_c< Impl::is_execution_space< Arg0 >::value , Arg0
+                             , Kokkos::DefaultExecutionSpace >::type
+        >
+class RangePolicy {
+private:
+
+  // Default integral type and blocking factor:
+  typedef int DefaultIntType ;
+  enum { DefaultIntValue = 8 };
+
+  enum { Arg0_Void = Impl::is_same< Arg0 , void >::value };
+  enum { Arg1_Void = Impl::is_same< Arg1 , void >::value };
+  enum { Arg2_Void = Impl::is_same< Arg2 , void >::value };
+
+  enum { Arg0_ExecSpace = Impl::is_execution_space< Arg0 >::value };
+
+  enum { Arg0_IntConst = Impl::is_integral_constant< Arg0 >::value };
+  enum { Arg1_IntConst = Impl::is_integral_constant< Arg1 >::value };
+  enum { Arg2_IntConst = Impl::is_integral_constant< Arg2 >::value };
+
+  enum { Arg0_IntType = Impl::is_integral< Arg0 >::value };
+  enum { Arg1_IntType = Impl::is_integral< Arg1 >::value };
+  enum { Arg2_IntType = Impl::is_integral< Arg2 >::value };
+
+  enum { Arg0_WorkTag = ! Arg0_ExecSpace && ! Arg0_IntConst && ! Arg0_IntType && ! Arg0_Void };
+  enum { Arg1_WorkTag =   Arg0_ExecSpace && ! Arg1_IntConst && ! Arg1_IntType && ! Arg1_Void };
+
+  enum { ArgOption_OK = Impl::StaticAssert< (
+    ( Arg0_ExecSpace && Arg1_WorkTag && ( Arg2_IntConst || Arg2_IntType ) ) ||
+    ( Arg0_ExecSpace && Arg1_WorkTag && Arg2_Void ) ||
+    ( Arg0_ExecSpace && ( Arg1_IntConst || Arg1_IntType ) && Arg2_Void ) ||
+    ( Arg0_ExecSpace && Arg1_Void && Arg2_Void ) ||
+    ( Arg0_WorkTag && ( Arg1_IntConst || Arg1_IntType ) && Arg2_Void ) ||
+    ( Arg0_WorkTag && Arg1_Void && Arg2_Void ) ||
+    ( ( Arg0_IntConst || Arg0_IntType ) && Arg1_Void && Arg2_Void ) ||
+    ( Arg0_Void && Arg1_Void && Arg2_Void )
+    ) >::value };
+
+  // The work argument tag is the first or second argument
+  typedef typename Impl::if_c< Arg0_WorkTag , Arg0 ,
+          typename Impl::if_c< Arg1_WorkTag , Arg1 , void
+          >::type >::type
+    WorkTag ;
+
+  enum { Granularity = Arg0_IntConst ? unsigned(Impl::is_integral_constant<Arg0>::integral_value) : (
+                       Arg1_IntConst ? unsigned(Impl::is_integral_constant<Arg1>::integral_value) : (
+                       Arg2_IntConst ? unsigned(Impl::is_integral_constant<Arg2>::integral_value) : (
+                                       unsigned(DefaultIntValue) ))) };
+
+  // Only accept the integral type if the blocking is a power of two
+  typedef typename Impl::enable_if< Impl::is_power_of_two< Granularity >::value ,
+            typename Impl::if_c< Arg0_IntType , Arg0 ,
+            typename Impl::if_c< Arg1_IntType , Arg1 ,
+            typename Impl::if_c< Arg2_IntType , Arg2 ,
+            typename Impl::if_c< Arg0_IntConst , typename Impl::is_integral_constant<Arg0>::integral_type ,
+            typename Impl::if_c< Arg1_IntConst , typename Impl::is_integral_constant<Arg1>::integral_type ,
+            typename Impl::if_c< Arg2_IntConst , typename Impl::is_integral_constant<Arg2>::integral_type ,
+                                                 DefaultIntType
+            >::type >::type >::type
+            >::type >::type >::type
+          >::type
+    IntType ;
+
+  enum { GranularityMask = IntType(Granularity) - 1 };
+
+  ExecSpace m_space ;
+  IntType   m_begin ;
+  IntType   m_end ;
+
+public:
+
+  //! Tag this class as an execution policy
+  typedef ExecSpace    execution_space ;
+  typedef RangePolicy  execution_policy ;
+  typedef WorkTag      work_tag ;
+  typedef IntType      member_type ;
+
+  KOKKOS_INLINE_FUNCTION const execution_space & space() const { return m_space ; }
+  KOKKOS_INLINE_FUNCTION member_type begin() const { return m_begin ; }
+  KOKKOS_INLINE_FUNCTION member_type end()   const { return m_end ; }
+
+  inline RangePolicy() : m_space(), m_begin(0), m_end(0) {}
+
+  /** \brief  Total range */
+  inline
+  RangePolicy( const member_type work_begin
+             , const member_type work_end
+             )
+    : m_space()
+    , m_begin( work_begin < work_end ? work_begin : 0 )
+    , m_end(   work_begin < work_end ? work_end : 0 )
+    {}
+
+  /** \brief  Total range */
+  inline
+  RangePolicy( const execution_space & work_space
+             , const member_type work_begin
+             , const member_type work_end
+             )
+    : m_space( work_space )
+    , m_begin( work_begin < work_end ? work_begin : 0 )
+    , m_end(   work_begin < work_end ? work_end : 0 )
+    {}
+
+  /** \brief  Subrange for a partition's rank and size.
+   *
+   *  Typically used to partition a range over a group of threads.
+   */
+  struct WorkRange {
+    typedef RangePolicy::work_tag     work_tag ;
+    typedef RangePolicy::member_type  member_type ;
+
+    KOKKOS_INLINE_FUNCTION member_type begin() const { return m_begin ; }
+    KOKKOS_INLINE_FUNCTION member_type end()   const { return m_end ; }
+
+    /** \brief  Subrange for a partition's rank and size.
+     *
+     *  Typically used to partition a range over a group of threads.
+     */
+    KOKKOS_INLINE_FUNCTION
+    WorkRange( const RangePolicy & range
+             , const int part_rank
+             , const int part_size
+             )
+      : m_begin(0), m_end(0)
+      {
+        if ( part_size ) {
+  
+          // Split evenly among partitions, then round up to the granularity.
+          const member_type work_part =
+            ( ( ( ( range.end() - range.begin() ) + ( part_size - 1 ) ) / part_size )
+              + GranularityMask ) & ~member_type(GranularityMask);
+
+          m_begin = range.begin() + work_part * part_rank ;
+          m_end   = m_begin       + work_part ;
+  
+          if ( range.end() < m_begin ) m_begin = range.end() ;
+          if ( range.end() < m_end )   m_end   = range.end() ;
+        }
+      }
+  private:
+     member_type m_begin ;
+     member_type m_end ;
+     WorkRange();
+     WorkRange & operator = ( const WorkRange & );
+  };
+};
+
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+/** \brief  Execution policy for parallel work over a league of teams of threads.
+ *
+ *  The work functor is called for each thread of each team such that
+ *  the team's member threads are guaranteed to be concurrent.
+ *
+ *  The team's threads have access to team shared scratch memory and
+ *  team collective operations.
+ *
+ *  If the WorkTag is non-void then the first calling argument of the
+ *  work functor's parentheses operator is 'const WorkTag &'.
+ *  This allows a functor to have multiple work member functions.
+ *
+ *  template argument option with specified execution space:
+ *    < ExecSpace , WorkTag >
+ *    < ExecSpace , void >
+ *
+ *  template argument option with default execution space:
+ *    < WorkTag , void >
+ *    < void , void >
+ */
+template< class Arg0 = void
+        , class Arg1 = void
+        , class ExecSpace =
+          // If the first argument is not an execution
+          // then use the default execution space.
+          typename Impl::if_c< Impl::is_execution_space< Arg0 >::value , Arg0
+                             , Kokkos::DefaultExecutionSpace >::type
+        >
+class TeamPolicy {
+private:
+
+  enum { Arg0_ExecSpace = Impl::is_execution_space< Arg0 >::value };
+  enum { Arg1_Void      = Impl::is_same< Arg1 , void >::value };
+  enum { ArgOption_OK   = Impl::StaticAssert< ( Arg0_ExecSpace || Arg1_Void ) >::value };
+
+  typedef typename Impl::if_c< Arg0_ExecSpace , Arg1 , Arg0 >::type WorkTag ;
+
+public:
+
+  //! Tag this class as an execution policy
+  typedef TeamPolicy  execution_policy ;
+  typedef ExecSpace   execution_space ;
+  typedef WorkTag     work_tag ;
+
+  //----------------------------------------
+  /** \brief  Query maximum team size for a given functor.
+   *
+   *  This size takes into account execution space concurrency limitations and
+   *  scratch memory space limitations for reductions, team reduce/scan, and
+   *  team shared memory.
+   */
+  template< class FunctorType >
+  static int team_size_max( const FunctorType & );
+
+  /** \brief  Query recommended team size for a given functor.
+   *
+   *  This size takes into account execution space concurrency limitations and
+   *  scratch memory space limitations for reductions, team reduce/scan, and
+   *  team shared memory.
+   */
+  template< class FunctorType >
+  static int team_size_recommended( const FunctorType & );
+
+  //----------------------------------------
+  /** \brief  Construct policy with the given instance of the execution space */
+  TeamPolicy( const execution_space & , int league_size_request , int team_size_request );
+
+  /** \brief  Construct policy with the default instance of the execution space */
+  TeamPolicy( int league_size_request , int team_size_request );
+
+  /** \brief  The actual league size (number of teams) of the policy.
+   *
+   *  This may be smaller than the requested league size due to limitations
+   *  of the execution space.
+   */
+  KOKKOS_INLINE_FUNCTION int league_size() const ;
+
+  /** \brief  The actual team size (number of threads per team) of the policy.
+   *
+   *  This may be smaller than the requested team size due to limitations
+   *  of the execution space.
+   */
+  KOKKOS_INLINE_FUNCTION int team_size() const ;
+
+  /** \brief  Parallel execution of a functor calls the functor once with
+   *          each member of the execution policy.
+   */
+  struct member_type {
+
+    /** \brief  Handle to the currently executing team shared scratch memory */
+    KOKKOS_INLINE_FUNCTION
+    typename execution_space::scratch_memory_space team_shmem() const ;
+
+    /** \brief  Rank of this team within the league of teams */
+    KOKKOS_INLINE_FUNCTION int league_rank() const ;
+
+    /** \brief  Number of teams in the league */
+    KOKKOS_INLINE_FUNCTION int league_size() const ;
+
+    /** \brief  Rank of this thread within this team */
+    KOKKOS_INLINE_FUNCTION int team_rank() const ;
+
+    /** \brief  Number of threads in this team */
+    KOKKOS_INLINE_FUNCTION int team_size() const ;
+
+    /** \brief  Barrier among the threads of this team */
+    KOKKOS_INLINE_FUNCTION void team_barrier() const ;
+
+    /** \brief  Intra-team reduction. Returns join of all values of the team members. */
+    template< class JoinOp >
+    KOKKOS_INLINE_FUNCTION
+    typename JoinOp::value_type team_reduce( const typename JoinOp::value_type
+                                           , const JoinOp & ) const ;
+
+    /** \brief  Intra-team exclusive prefix sum with team_rank() ordering.
+     *
+     *  The highest rank thread can compute the reduction total as
+     *    reduction_total = dev.team_scan( value ) + value ;
+     */
+    template< typename Type >
+    KOKKOS_INLINE_FUNCTION Type team_scan( const Type & value ) const ;
+
+    /** \brief  Intra-team exclusive prefix sum with team_rank() ordering
+     *          with intra-team non-deterministic ordering accumulation.
+     *
+     *  The global inter-team accumulation value will, at the end of the
+     *  league's parallel execution, be the scan's total.
+     *  Parallel execution ordering of the league's teams is non-deterministic.
+     *  As such the base value for each team's scan operation is similarly
+     *  non-deterministic.
+     */
+    template< typename Type >
+    KOKKOS_INLINE_FUNCTION Type team_scan( const Type & value , Type * const global_accum ) const ;
+  };
+};
+
+} // namespace Kokkos
+
+namespace Kokkos {
+
+namespace Impl {
+  template<typename iType, class TeamMemberType>
+  struct TeamThreadLoopBoundariesStruct {
+    typedef iType index_type;
+    const iType start;
+    const iType end;
+    enum {increment = 1};
+    const TeamMemberType& thread;
+
+    KOKKOS_INLINE_FUNCTION
+    TeamThreadLoopBoundariesStruct (const TeamMemberType& thread_, const iType& count):
+      start( ( (count + thread_.team_size()-1) / thread_.team_size() ) * thread_.team_rank() ),
+      end(   ( (count + thread_.team_size()-1) / thread_.team_size() ) * ( thread_.team_rank() + 1 ) <= count?
+             ( (count + thread_.team_size()-1) / thread_.team_size() ) * ( thread_.team_rank() + 1 ):count),
+      thread(thread_)
+    {}
+  };
+
+  template<typename iType, class TeamMemberType>
+  struct ThreadVectorLoopBoundariesStruct {
+    typedef iType index_type;
+    enum {start = 0};
+    const iType end;
+    enum {increment = 1};
+
+    KOKKOS_INLINE_FUNCTION
+    ThreadVectorLoopBoundariesStruct (const TeamMemberType& thread, const iType& count):
+      end( count )
+    {}
+  };
+
+  template<class TeamMemberType>
+  struct ThreadSingleStruct {
+    const TeamMemberType& team_member;
+    KOKKOS_INLINE_FUNCTION
+    ThreadSingleStruct(const TeamMemberType& team_member_):team_member(team_member_){}
+  };
+
+  template<class TeamMemberType>
+  struct VectorSingleStruct {
+    const TeamMemberType& team_member;
+    KOKKOS_INLINE_FUNCTION
+    VectorSingleStruct(const TeamMemberType& team_member_):team_member(team_member_){}
+  };
+} // namespace Impl
+
+/*template<typename iType, class TeamMemberType>
+KOKKOS_INLINE_FUNCTION
+Impl::TeamThreadLoopBoundariesStruct<iType,TeamMemberType>
+  TeamThreadLoop(TeamMemberType thread, const iType count);
+
+template<typename iType, class TeamMemberType>
+KOKKOS_INLINE_FUNCTION
+Impl::ThreadVectorLoopBoundariesStruct<iType,TeamMemberType>
+  ThreadVectorLoop(TeamMemberType thread, const iType count);*/
+
+
+} // namespace Kokkos
+
+#endif /* #define KOKKOS_EXECPOLICY_HPP */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
diff --git a/lib/kokkos/core/src/Kokkos_HostSpace.hpp b/lib/kokkos/core/src/Kokkos_HostSpace.hpp
new file mode 100755
index 0000000000..80abf0b50d
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_HostSpace.hpp
@@ -0,0 +1,161 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_HOSTSPACE_HPP
+#define KOKKOS_HOSTSPACE_HPP
+
+#include <iosfwd>
+#include <typeinfo>
+#include <string>
+
+#include <Kokkos_Core_fwd.hpp>
+#include <Kokkos_MemoryTraits.hpp>
+#include <impl/Kokkos_Traits.hpp>
+#include <impl/Kokkos_Error.hpp>
+
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+
+/// \class HostSpace
+/// \brief Memory management for host memory.
+///
+/// HostSpace is a memory space that governs host memory.  "Host"
+/// memory means the usual CPU-accessible memory.
+class HostSpace {
+public:
+
+  //! Tag this class as a kokkos memory space
+  typedef HostSpace  memory_space ;
+  typedef size_t     size_type ;
+
+  /// \typedef execution_space
+  /// \brief Default execution space for this memory space.
+  ///
+  /// Every memory space has a default execution space.  This is
+  /// useful for things like initializing a View (which happens in
+  /// parallel using the View's default execution space).
+#if defined( KOKKOS_HAVE_DEFAULT_DEVICE_TYPE_OPENMP )
+  typedef Kokkos::OpenMP   execution_space ;
+#elif defined( KOKKOS_HAVE_DEFAULT_DEVICE_TYPE_THREADS )
+  typedef Kokkos::Threads  execution_space ;
+#elif defined( KOKKOS_HAVE_OPENMP )
+  typedef Kokkos::OpenMP   execution_space ;
+#elif defined( KOKKOS_HAVE_PTHREAD )
+  typedef Kokkos::Threads  execution_space ;
+#elif defined( KOKKOS_HAVE_SERIAL )
+  typedef Kokkos::Serial   execution_space ;
+#else
+#  error "At least one of the following host execution spaces must be defined: Kokkos::OpenMP, Kokkos::Serial, or Kokkos::Threads.  You might be seeing this message if you disabled the Kokkos::Serial device explicitly using the Kokkos_ENABLE_Serial:BOOL=OFF CMake option, but did not enable any of the other host execution space devices."
+#endif
+
+  /** \brief  Allocate a contiguous block of memory.
+   *
+   *  The input label is associated with the block of memory.
+   *  The block of memory is tracked via reference counting where
+   *  allocation gives it a reference count of one.
+   *
+   *  Allocation may only occur on the master thread of the process.
+   */
+  static void * allocate( const std::string & label , const size_t size );
+
+  /** \brief  Increment the reference count of the block of memory
+   *          in which the input pointer resides.
+   *
+   *          Reference counting only occurs on the master thread.
+   */
+  static void increment( const void * );
+
+  /** \brief  Decrement the reference count of the block of memory
+   *          in which the input pointer resides.  If the reference
+   *          count falls to zero the memory is deallocated.
+   *
+   *          Reference counting only occurs on the master thread.
+   */
+  static void decrement( const void * );
+
+  /** \brief  Get the reference count of the block of memory
+   *          in which the input pointer resides.  If the reference
+   *          count is zero the memory region is not tracked.
+   *
+   *          Reference counting only occurs on the master thread.
+   */
+  static int count( const void * );
+
+  /*--------------------------------*/
+
+  /** \brief  Print all tracked memory to the output stream. */
+  static void print_memory_view( std::ostream & );
+
+  /** \brief  Retrieve label associated with the input pointer */
+  static std::string query_label( const void * );
+
+  /*--------------------------------*/
+  /* Functions unique to the HostSpace */
+
+  static int in_parallel();
+
+  static void register_in_parallel( int (*)() );
+};
+
+
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template< class , class > struct DeepCopy ;
+
+template<>
+struct DeepCopy<HostSpace,HostSpace> {
+  DeepCopy( void * dst , const void * src , size_t n );
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+#endif /* #define KOKKOS_HOSTSPACE_HPP */
+
diff --git a/lib/kokkos/core/src/Kokkos_Layout.hpp b/lib/kokkos/core/src/Kokkos_Layout.hpp
new file mode 100755
index 0000000000..1440ad84a8
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_Layout.hpp
@@ -0,0 +1,176 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                             Kokkos
+//         Manycore Performance-Portable Multidimensional Arrays
+//
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+/// \file Kokkos_Layout.hpp
+/// \brief Declaration of various \c MemoryLayout options.
+
+#ifndef KOKKOS_LAYOUT_HPP
+#define KOKKOS_LAYOUT_HPP
+
+#include <stddef.h>
+#include <impl/Kokkos_Traits.hpp>
+#include <impl/Kokkos_Tags.hpp>
+
+namespace Kokkos {
+
+//----------------------------------------------------------------------------
+/// \struct LayoutLeft
+/// \brief Memory layout tag indicating left-to-right (Fortran scheme)
+///   striding of multi-indices.
+///
+/// This is an example of a \c MemoryLayout template parameter of
+/// View.  The memory layout describes how View maps from a
+/// multi-index (i0, i1, ..., ik) to a memory location.  
+///
+/// "Layout left" indicates a mapping where the leftmost index i0
+/// refers to contiguous access, and strides increase for dimensions
+/// going right from there (i1, i2, ...).  This layout imitates how
+/// Fortran stores multi-dimensional arrays.  For the special case of
+/// a two-dimensional array, "layout left" is also called "column
+/// major."
+struct LayoutLeft {
+  //! Tag this class as a kokkos array layout
+  typedef LayoutLeft array_layout ;
+};
+
+//----------------------------------------------------------------------------
+/// \struct LayoutRight
+/// \brief Memory layout tag indicating right-to-left (C or
+///   lexigraphical scheme) striding of multi-indices.
+///
+/// This is an example of a \c MemoryLayout template parameter of
+/// View.  The memory layout describes how View maps from a
+/// multi-index (i0, i1, ..., ik) to a memory location.  
+///
+/// "Right layout" indicates a mapping where the rightmost index ik
+/// refers to contiguous access, and strides increase for dimensions
+/// going left from there.  This layout imitates how C stores
+/// multi-dimensional arrays.  For the special case of a
+/// two-dimensional array, "layout right" is also called "row major."
+struct LayoutRight {
+  //! Tag this class as a kokkos array layout
+  typedef LayoutRight array_layout ;
+};
+
+//----------------------------------------------------------------------------
+/// \struct LayoutStride
+/// \brief  Memory layout tag indicated arbitrarily strided
+///         multi-index mapping into contiguous memory.
+struct LayoutStride {
+
+  //! Tag this class as a kokkos array layout
+  typedef LayoutStride array_layout ;
+
+  enum { MAX_RANK = 8 };
+
+  size_t dimension[ MAX_RANK ] ;
+  size_t stride[ MAX_RANK ] ; 
+
+  /** \brief  Compute strides from ordered dimensions.
+   *
+   *  Values of order uniquely form the set [0..rank)
+   *  and specify ordering of the dimensions.
+   *  Order = {0,1,2,...} is LayoutLeft
+   *  Order = {...,2,1,0} is LayoutRight
+   */
+  template< typename iTypeOrder , typename iTypeDimen >
+  KOKKOS_INLINE_FUNCTION static
+  LayoutStride order_dimensions( int const rank
+                               , iTypeOrder const * const order
+                               , iTypeDimen const * const dimen )
+    {
+      LayoutStride tmp ;
+      // Verify valid rank order:
+      int check_input = MAX_RANK < rank ? 0 : int( 1 << rank ) - 1 ;
+      for ( int r = 0 ; r < MAX_RANK ; ++r ) {
+        tmp.dimension[r] = 0 ;
+        tmp.stride[r]    = 0 ;
+        check_input &= ~int( 1 << order[r] );
+      }
+      if ( 0 == check_input ) {
+        size_t n = 1 ;
+        for ( int r = 0 ; r < rank ; ++r ) {
+          tmp.stride[ order[r] ] = n ;
+          n *= ( dimen[order[r]] );
+          tmp.dimension[r] = dimen[r];
+        }
+      }
+      return tmp ;
+    }
+};
+
+//----------------------------------------------------------------------------
+/// \struct LayoutTileLeft
+/// \brief Memory layout tag indicating left-to-right (Fortran scheme)
+///   striding of multi-indices by tiles.
+///
+/// This is an example of a \c MemoryLayout template parameter of
+/// View.  The memory layout describes how View maps from a
+/// multi-index (i0, i1, ..., ik) to a memory location.  
+///
+/// "Tiled layout" indicates a mapping to contiguously stored
+/// <tt>ArgN0</tt> by <tt>ArgN1</tt> tiles for the rightmost two
+/// dimensions.  Indices are LayoutLeft within each tile, and the
+/// tiles themselves are arranged using LayoutLeft.  Note that the
+/// dimensions <tt>ArgN0</tt> and <tt>ArgN1</tt> of the tiles must be
+/// compile-time constants.  This speeds up index calculations.  If
+/// both tile dimensions are powers of two, Kokkos can optimize
+/// further.
+template < unsigned ArgN0 , unsigned ArgN1 ,
+           bool IsPowerOfTwo = ( Impl::is_power_of_two<ArgN0>::value &&
+                                 Impl::is_power_of_two<ArgN1>::value )
+         >
+struct LayoutTileLeft {
+  //! Tag this class as a kokkos array layout
+  typedef LayoutTileLeft<ArgN0,ArgN1,IsPowerOfTwo> array_layout ;
+
+  enum { N0 = ArgN0 };
+  enum { N1 = ArgN1 };
+};
+
+} // namespace Kokkos
+
+#endif // #ifndef KOKKOS_LAYOUT_HPP
+
diff --git a/lib/kokkos/core/src/Kokkos_Macros.hpp b/lib/kokkos/core/src/Kokkos_Macros.hpp
new file mode 100755
index 0000000000..a67aa1adcb
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_Macros.hpp
@@ -0,0 +1,433 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                             Kokkos
+//         Manycore Performance-Portable Multidimensional Arrays
+//
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_MACROS_HPP
+#define KOKKOS_MACROS_HPP
+
+//----------------------------------------------------------------------------
+/** Pick up configure/build options via #define macros:
+ *
+ *  KOKKOS_HAVE_CUDA                Kokkos::Cuda execution and memory spaces
+ *  KOKKOS_HAVE_PTHREAD             Kokkos::Threads execution space
+ *  KOKKOS_HAVE_QTHREAD             Kokkos::Qthread execution space
+ *  KOKKOS_HAVE_OPENMP              Kokkos::OpenMP  execution space
+ *  KOKKOS_HAVE_HWLOC               HWLOC library is available
+ *  KOKKOS_HAVE_EXPRESSION_CHECK    insert array bounds checks, is expensive!
+ *  KOKKOS_HAVE_CXX11               enable C++11 features
+ *
+ *  KOKKOS_HAVE_MPI                 negotiate MPI/execution space interactions
+ *
+ *  KOKKOS_USE_CUDA_UVM             Use CUDA UVM for Cuda memory space
+ */
+
+#ifndef KOKKOS_DONT_INCLUDE_CORE_CONFIG_H
+#include <KokkosCore_config.h>
+#endif
+
+//----------------------------------------------------------------------------
+/** Pick up compiler specific #define macros:
+ *
+ *  Macros for known compilers evaluate to an integral version value
+ *
+ *  KOKKOS_COMPILER_NVCC
+ *  KOKKOS_COMPILER_GNU
+ *  KOKKOS_COMPILER_INTEL
+ *  KOKKOS_COMPILER_IBM
+ *  KOKKOS_COMPILER_CRAYC
+ *  KOKKOS_COMPILER_APPLECC
+ *  KOKKOS_COMPILER_CLANG
+ *  KOKKOS_COMPILER_PGI
+ *
+ *  Macros for which compiler extension to use for atomics on intrinsice types
+ *
+ *  KOKKOS_ATOMICS_USE_CUDA
+ *  KOKKOS_ATOMICS_USE_GNU
+ *  KOKKOS_ATOMICS_USE_INTEL
+ *  KOKKOS_ATOMICS_USE_OPENMP31
+ *
+ *  A suite of 'KOKKOS_HAVE_PRAGMA_...' are defined for internal use.
+ *
+ *  Macros for marking functions to run in an execution space:
+ *
+ *  KOKKOS_FUNCTION
+ *  KOKKOS_INLINE_FUNCTION        request compiler to inline
+ *  KOKKOS_FORCEINLINE_FUNCTION   force compiler to inline, use with care!
+ */
+
+//----------------------------------------------------------------------------
+
+#if defined( KOKKOS_HAVE_CUDA ) && defined( __CUDACC__ )
+
+/*  Compiling with a CUDA compiler.
+ *
+ *  Include <cuda.h> to pick up the CUDA_VERSION macro defined as:
+ *    CUDA_VERSION = ( MAJOR_VERSION * 1000 ) + ( MINOR_VERSION * 10 )
+ *
+ *  When generating device code the __CUDA_ARCH__ macro is defined as:
+ *    __CUDA_ARCH__ = ( MAJOR_CAPABILITY * 100 ) + ( MINOR_CAPABILITY * 10 )
+ */
+
+#include <cuda_runtime.h>
+#include <cuda.h>
+
+#if ! defined( CUDA_VERSION )
+#error "#include <cuda.h> did not define CUDA_VERSION"
+#endif
+
+#if ( CUDA_VERSION < 4010 )
+#error "Cuda version 4.1 or greater required"
+#endif
+
+#if defined( __CUDA_ARCH__ ) && ( __CUDA_ARCH__ < 200 )
+/*  Compiling with CUDA compiler for device code. */
+#error "Cuda device capability >= 2.0 is required"
+#endif
+
+#endif /* #if defined( KOKKOS_HAVE_CUDA ) && defined( __CUDACC__ ) */
+
+/*--------------------------------------------------------------------------*/
+/* Language info: C++, CUDA, OPENMP */
+
+#if defined( __CUDA_ARCH__ ) && defined( KOKKOS_HAVE_CUDA )
+  // Compiling Cuda code to 'ptx'
+
+  #define KOKKOS_FORCEINLINE_FUNCTION  __device__  __host__  __forceinline__
+  #define KOKKOS_INLINE_FUNCTION       __device__  __host__  inline
+  #define KOKKOS_FUNCTION              __device__  __host__
+
+#endif /* #if defined( __CUDA_ARCH__ ) */
+
+#if defined( _OPENMP )
+
+  /*  Compiling with OpenMP.
+   *  The value of _OPENMP is an integer value YYYYMM
+   *  where YYYY and MM are the year and month designation
+   *  of the supported OpenMP API version.
+   */
+
+#endif /* #if defined( _OPENMP ) */
+
+/*--------------------------------------------------------------------------*/
+/* Mapping compiler built-ins to KOKKOS_COMPILER_*** macros */
+
+#if defined( __NVCC__ )
+  // NVIDIA compiler is being used.
+  // Code is parsed and separated into host and device code.
+  // Host code is compiled again with another compiler.
+  // Device code is compile to 'ptx'.
+  #define KOKKOS_COMPILER_NVCC __NVCC__
+
+  #if defined( KOKKOS_HAVE_CXX11 ) && defined (KOKKOS_HAVE_CUDA)
+    // CUDA supports (inofficially) C++11 in device code starting with 
+    // version 6.5. This includes auto type and device code internal
+    // lambdas.
+    #if ( CUDA_VERSION < 6050 )
+      #error "NVCC does not support C++11"
+    #endif
+  #endif
+#else
+  #if defined( KOKKOS_HAVE_CXX11 )
+    // CUDA (including version 6.5) does not support giving lambdas as
+    // arguments to global functions. Thus its not currently possible
+    // to dispatch lambdas from the host.
+    #define KOKKOS_HAVE_CXX11_DISPATCH_LAMBDA 1
+  #endif
+#endif /* #if defined( __NVCC__ ) */
+
+#if defined( KOKKOS_HAVE_CXX11 ) && !defined (KOKKOS_LAMBDA)
+  #define KOKKOS_LAMBDA [=]
+#endif
+
+#if ! defined( __CUDA_ARCH__ ) /* Not compiling Cuda code to 'ptx'. */
+
+/* Intel compiler for host code */
+
+#if defined( __INTEL_COMPILER )
+  #define KOKKOS_COMPILER_INTEL __INTEL_COMPILER
+#elif defined( __ICC )
+  // Old define
+  #define KOKKOS_COMPILER_INTEL __ICC
+#elif defined( __ECC ) 
+  // Very old define
+  #define KOKKOS_COMPILER_INTEL __ECC
+#endif
+
+/* CRAY compiler for host code */
+#if defined( _CRAYC )
+  #define KOKKOS_COMPILER_CRAYC _CRAYC
+#endif
+
+#if defined( __IBMCPP__ )
+  // IBM C++
+  #define KOKKOS_COMPILER_IBM __IBMCPP__
+#elif defined( __IBMC__ )
+  #define KOKKOS_COMPILER_IBM __IBMC__
+#endif
+
+#if defined( __APPLE_CC__ )
+  #define KOKKOS_COMPILER_APPLECC __APPLE_CC__
+#endif
+
+#if defined (__clang__) && !defined (KOKKOS_COMPILER_INTEL)
+  #define KOKKOS_COMPILER_CLANG __clang_major__*100+__clang_minor__*10+__clang_patchlevel__
+#endif
+
+#if ! defined( __clang__ ) && ! defined( KOKKOS_COMPILER_INTEL ) &&defined( __GNUC__ )
+  #define KOKKOS_COMPILER_GNU __GNUC__*100+__GNUC_MINOR__*10+__GNUC_PATCHLEVEL__
+#endif
+
+#if defined( __PGIC__ ) && ! defined( __GNUC__ )
+  #define KOKKOS_COMPILER_PGI __PGIC__*100+__PGIC_MINOR__*10+__PGIC_PATCHLEVEL__
+#endif
+
+#endif /* #if ! defined( __CUDA_ARCH__ ) */
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+/* Intel compiler macros */
+
+#if defined( KOKKOS_COMPILER_INTEL )
+
+  #define KOKKOS_HAVE_PRAGMA_UNROLL 1
+  #define KOKKOS_HAVE_PRAGMA_IVDEP 1
+  #define KOKKOS_HAVE_PRAGMA_LOOPCOUNT 1
+  #define KOKKOS_HAVE_PRAGMA_VECTOR 1
+  #define KOKKOS_HAVE_PRAGMA_SIMD 1
+
+  #if ( 1200 <= KOKKOS_COMPILER_INTEL ) && ! defined( KOKKOS_ENABLE_ASM )
+    #define KOKKOS_ENABLE_ASM 1
+  #endif
+
+  #if ( 1200 <= KOKKOS_COMPILER_INTEL ) && ! defined( KOKKOS_FORCEINLINE_FUNCTION )
+    #define KOKKOS_FORCEINLINE_FUNCTION  inline __attribute__((always_inline))
+  #endif
+
+  #if defined( __MIC__ )
+    // Compiling for Xeon Phi
+  #endif
+
+#endif
+
+/*--------------------------------------------------------------------------*/
+/* Cray compiler macros */
+
+#if defined( KOKKOS_COMPILER_CRAYC )
+
+
+#endif
+
+/*--------------------------------------------------------------------------*/
+/* IBM Compiler macros */
+
+#if defined( KOKKOS_COMPILER_IBM )
+
+  #define KOKKOS_HAVE_PRAGMA_UNROLL 1
+  //#define KOKKOS_HAVE_PRAGMA_IVDEP 1
+  //#define KOKKOS_HAVE_PRAGMA_LOOPCOUNT 1
+  //#define KOKKOS_HAVE_PRAGMA_VECTOR 1
+  //#define KOKKOS_HAVE_PRAGMA_SIMD 1
+
+#endif
+
+/*--------------------------------------------------------------------------*/
+/* CLANG compiler macros */
+
+#if defined( KOKKOS_COMPILER_CLANG )
+
+  //#define KOKKOS_HAVE_PRAGMA_UNROLL 1
+  //#define KOKKOS_HAVE_PRAGMA_IVDEP 1
+  //#define KOKKOS_HAVE_PRAGMA_LOOPCOUNT 1
+  //#define KOKKOS_HAVE_PRAGMA_VECTOR 1
+  //#define KOKKOS_HAVE_PRAGMA_SIMD 1
+
+  #if ! defined( KOKKOS_FORCEINLINE_FUNCTION )
+    #define KOKKOS_FORCEINLINE_FUNCTION  inline __attribute__((always_inline))
+  #endif
+
+#endif
+
+/*--------------------------------------------------------------------------*/
+/* GNU Compiler macros */
+
+#if defined( KOKKOS_COMPILER_GNU ) 
+
+  //#define KOKKOS_HAVE_PRAGMA_UNROLL 1
+  //#define KOKKOS_HAVE_PRAGMA_IVDEP 1
+  //#define KOKKOS_HAVE_PRAGMA_LOOPCOUNT 1
+  //#define KOKKOS_HAVE_PRAGMA_VECTOR 1
+  //#define KOKKOS_HAVE_PRAGMA_SIMD 1
+
+  #if ! defined( KOKKOS_FORCEINLINE_FUNCTION )
+    #define KOKKOS_FORCEINLINE_FUNCTION inline __attribute__((always_inline))
+  #endif
+
+  #if ! defined( KOKKOS_ENABLE_ASM ) && \
+      ! ( defined( __powerpc) || \
+          defined(__powerpc__) || \
+          defined(__powerpc64__) || \
+          defined(__POWERPC__) || \
+          defined(__ppc__) || \
+          defined(__ppc64__) )
+    #define KOKKOS_ENABLE_ASM 1
+  #endif
+
+#endif
+
+/*--------------------------------------------------------------------------*/
+
+#if defined( KOKKOS_COMPILER_PGI )
+
+  #define KOKKOS_HAVE_PRAGMA_UNROLL 1
+  #define KOKKOS_HAVE_PRAGMA_IVDEP 1
+  //#define KOKKOS_HAVE_PRAGMA_LOOPCOUNT 1
+  #define KOKKOS_HAVE_PRAGMA_VECTOR 1
+  //#define KOKKOS_HAVE_PRAGMA_SIMD 1
+
+#endif
+
+/*--------------------------------------------------------------------------*/
+
+#if defined( KOKKOS_COMPILER_NVCC )
+
+  #if defined(__CUDA_ARCH__ )
+    #define KOKKOS_HAVE_PRAGMA_UNROLL 1
+  #endif
+
+#endif
+
+/*--------------------------------------------------------------------------*/
+/* Select compiler dependent interface for atomics */
+
+#if ! defined( KOKKOS_ATOMICS_USE_CUDA ) || \
+    ! defined( KOKKOS_ATOMICS_USE_GNU ) || \
+    ! defined( KOKKOS_ATOMICS_USE_INTEL ) || \
+    ! defined( KOKKOS_ATOMICS_USE_OPENMP31 )
+
+/* Atomic selection is not pre-defined, choose from language and compiler. */
+
+#if defined( __CUDA_ARCH__ ) && defined (KOKKOS_HAVE_CUDA)
+
+  #define KOKKOS_ATOMICS_USE_CUDA
+
+#elif defined( KOKKOS_COMPILER_GNU ) || defined( KOKKOS_COMPILER_CLANG )
+
+  #define KOKKOS_ATOMICS_USE_GNU
+
+#elif defined( KOKKOS_COMPILER_INTEL ) || defined( KOKKOS_COMPILER_CRAYC )
+
+  #define KOKKOS_ATOMICS_USE_INTEL
+
+#elif defined( _OPENMP ) && ( 201107 <= _OPENMP )
+
+  #define KOKKOS_ATOMICS_USE_OMP31
+
+#else
+
+  #error "Compiler does not support atomic operations"
+
+#endif
+
+#endif
+
+//----------------------------------------------------------------------------
+/** Define function marking macros if compiler specific macros are undefined: */
+
+#if ! defined( KOKKOS_FORCEINLINE_FUNCTION )
+#define KOKKOS_FORCEINLINE_FUNCTION  inline
+#endif
+
+#if ! defined( KOKKOS_INLINE_FUNCTION )
+#define KOKKOS_INLINE_FUNCTION  inline
+#endif
+
+#if ! defined( KOKKOS_FUNCTION )
+#define KOKKOS_FUNCTION /**/
+#endif
+
+//----------------------------------------------------------------------------
+/** Determine the default execution space for parallel dispatch.
+ *  There is zero or one default execution space specified.
+ */
+
+#if 1 < ( ( defined ( KOKKOS_HAVE_DEFAULT_DEVICE_TYPE_CUDA ) ? 1 : 0 ) + \
+          ( defined ( KOKKOS_HAVE_DEFAULT_DEVICE_TYPE_OPENMP ) ? 1 : 0 ) + \
+          ( defined ( KOKKOS_HAVE_DEFAULT_DEVICE_TYPE_THREADS ) ? 1 : 0 ) + \
+          ( defined ( KOKKOS_HAVE_DEFAULT_DEVICE_TYPE_SERIAL ) ? 1 : 0 ) )
+
+#error "More than one KOKKOS_HAVE_DEFAULT_DEVICE_TYPE_* specified" ;
+
+#endif
+
+/** If default is not specified then chose from enabled execution spaces.
+ *  Priority: CUDA, OPENMP, THREADS, SERIAL
+ */
+#if   defined ( KOKKOS_HAVE_DEFAULT_DEVICE_TYPE_CUDA )
+#elif defined ( KOKKOS_HAVE_DEFAULT_DEVICE_TYPE_OPENMP )
+#elif defined ( KOKKOS_HAVE_DEFAULT_DEVICE_TYPE_THREADS )
+#elif defined ( KOKKOS_HAVE_DEFAULT_DEVICE_TYPE_SERIAL )
+#elif defined ( KOKKOS_HAVE_CUDA )
+#define KOKKOS_HAVE_DEFAULT_DEVICE_TYPE_CUDA
+#elif defined ( KOKKOS_HAVE_OPENMP )
+#define KOKKOS_HAVE_DEFAULT_DEVICE_TYPE_OPENMP
+#elif defined ( KOKKOS_HAVE_PTHREAD )
+#define KOKKOS_HAVE_DEFAULT_DEVICE_TYPE_THREADS
+#else
+#define KOKKOS_HAVE_DEFAULT_DEVICE_TYPE_SERIAL
+#endif
+
+//----------------------------------------------------------------------------
+/** Determine for what space the code is being compiled: */
+
+#if defined( __CUDACC__ ) && defined( __CUDA_ARCH__ ) && defined (KOKKOS_HAVE_CUDA)
+#define KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA
+#else
+#define KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
+#endif
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #ifndef KOKKOS_MACROS_HPP */
+
diff --git a/lib/kokkos/core/src/Kokkos_MemoryTraits.hpp b/lib/kokkos/core/src/Kokkos_MemoryTraits.hpp
new file mode 100755
index 0000000000..0817e20a89
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_MemoryTraits.hpp
@@ -0,0 +1,118 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                             Kokkos
+//         Manycore Performance-Portable Multidimensional Arrays
+//
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_MEMORYTRAITS_HPP
+#define KOKKOS_MEMORYTRAITS_HPP
+
+#include <impl/Kokkos_Traits.hpp>
+#include <impl/Kokkos_Tags.hpp>
+
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+/** \brief  Memory access traits for views, an extension point.
+ *
+ *  These traits should be orthogonal.  If there are dependencies then
+ *  the MemoryTraits template must detect and enforce dependencies.
+ *
+ *  A zero value is the default for a View, indicating that none of
+ *  these traits are present.
+ */
+enum MemoryTraitsFlags
+  { Unmanaged  = 0x01
+  , RandomAccess = 0x02
+  , Atomic = 0x04
+  };
+
+template < unsigned T >
+struct MemoryTraits {
+  //! Tag this class as a kokkos memory traits:
+  typedef MemoryTraits memory_traits ;
+
+  enum { Unmanaged    = T & unsigned(Kokkos::Unmanaged) };
+  enum { RandomAccess = T & unsigned(Kokkos::RandomAccess) };
+  enum { Atomic       = T & unsigned(Kokkos::Atomic) };
+
+};
+
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+typedef Kokkos::MemoryTraits<0> MemoryManaged ;
+typedef Kokkos::MemoryTraits< Kokkos::Unmanaged > MemoryUnmanaged ;
+typedef Kokkos::MemoryTraits< Kokkos::Unmanaged | Kokkos::RandomAccess > MemoryRandomAccess ;
+
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+/** \brief Memory alignment settings
+ *
+ *  Sets global value for memory alignment.  Must be a power of two!
+ *  Enable compatibility of views from different devices with static stride.
+ *  Use compiler flag to enable overwrites.
+ */
+enum { MEMORY_ALIGNMENT =
+#if defined( KOKKOS_MEMORY_ALIGNMENT )
+    ( 1 << Kokkos::Impl::power_of_two< KOKKOS_MEMORY_ALIGNMENT >::value )
+#else
+    ( 1 << Kokkos::Impl::power_of_two< 128 >::value )
+#endif
+  , MEMORY_ALIGNMENT_THRESHOLD = 4 
+  };
+
+
+} //namespace Impl
+} // namespace Kokkos
+
+#endif /* #ifndef KOKKOS_MEMORYTRAITS_HPP */
+
diff --git a/lib/kokkos/core/src/Kokkos_OpenMP.hpp b/lib/kokkos/core/src/Kokkos_OpenMP.hpp
new file mode 100755
index 0000000000..7c75357e5f
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_OpenMP.hpp
@@ -0,0 +1,176 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                             Kokkos
+//         Manycore Performance-Portable Multidimensional Arrays
+//
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_OPENMP_HPP
+#define KOKKOS_OPENMP_HPP
+
+#include <Kokkos_Core_fwd.hpp>
+
+#if defined( KOKKOS_HAVE_OPENMP ) && defined( _OPENMP )
+
+#include <omp.h>
+
+#include <cstddef>
+#include <iosfwd>
+#include <Kokkos_HostSpace.hpp>
+#include <Kokkos_ScratchSpace.hpp>
+#include <Kokkos_Parallel.hpp>
+#include <Kokkos_Layout.hpp>
+#include <impl/Kokkos_Tags.hpp>
+
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+
+/// \class OpenMP
+/// \brief Kokkos device for multicore processors in the host memory space.
+class OpenMP {
+public:
+  //------------------------------------
+  //! \name Type declarations that all Kokkos devices must provide.
+  //@{
+
+  //! Tag this class as a kokkos execution space
+  typedef OpenMP                execution_space ;
+  typedef HostSpace             memory_space ;
+  typedef LayoutRight           array_layout ;
+  typedef HostSpace::size_type  size_type ;
+
+  typedef ScratchMemorySpace< OpenMP > scratch_memory_space ;
+
+  //! For backward compatibility
+  typedef OpenMP                device_type ;
+  //@}
+  //------------------------------------
+  //! \name Functions that all Kokkos devices must implement.
+  //@{
+
+  inline static bool in_parallel() { return omp_in_parallel(); }
+
+  /** \brief  Set the device in a "sleep" state. A noop for OpenMP.  */
+  static bool sleep();
+
+  /** \brief Wake the device from the 'sleep' state. A noop for OpenMP. */
+  static bool wake();
+
+  /** \brief Wait until all dispatched functors complete. A noop for OpenMP. */
+  static void fence() {}
+
+  /// \brief Print configuration information to the given output stream.
+  static void print_configuration( std::ostream & , const bool detail = false );
+
+  /// \brief Free any resources being consumed by the device.
+  static void finalize();
+
+  /** \brief  Initialize the device.
+   *
+   *  1) If the hardware locality library is enabled and OpenMP has not
+   *     already bound threads then bind OpenMP threads to maximize
+   *     core utilization and group for memory hierarchy locality.
+   *
+   *  2) Allocate a HostThread for each OpenMP thread to hold its
+   *     topology and fan in/out data.
+   */
+  static void initialize( unsigned thread_count = 0 ,
+                          unsigned use_numa_count = 0 ,
+                          unsigned use_cores_per_numa = 0 );
+
+  static int is_initialized();
+  //@}
+  //------------------------------------
+  /** \brief  This execution space has a topological thread pool which can be queried.
+   *
+   *  All threads within a pool have a common memory space for which they are cache coherent.
+   *    depth = 0  gives the number of threads in the whole pool.
+   *    depth = 1  gives the number of threads in a NUMA region, typically sharing L3 cache.
+   *    depth = 2  gives the number of threads at the finest granularity, typically sharing L1 cache.
+   */
+  inline static int thread_pool_size( int depth = 0 );
+
+  /** \brief  The rank of the executing thread in this thread pool */
+  KOKKOS_INLINE_FUNCTION static int thread_pool_rank();
+
+  //------------------------------------
+
+  inline static unsigned max_hardware_threads() { return thread_pool_size(0); }
+
+  KOKKOS_INLINE_FUNCTION static
+  unsigned hardware_thread_id() { return thread_pool_rank(); }
+};
+
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Impl {
+
+template<>
+struct VerifyExecutionCanAccessMemorySpace
+  < Kokkos::OpenMP::memory_space
+  , Kokkos::OpenMP::scratch_memory_space
+  >
+{
+  enum { value = true };
+  inline static void verify( void ) { }
+  inline static void verify( const void * ) { }
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
+#include <OpenMP/Kokkos_OpenMPexec.hpp>
+#include <OpenMP/Kokkos_OpenMP_Parallel.hpp>
+
+/*--------------------------------------------------------------------------*/
+
+#endif /* #if defined( KOKKOS_HAVE_OPENMP ) && defined( _OPENMP ) */
+#endif /* #ifndef KOKKOS_OPENMP_HPP */
+
+
diff --git a/lib/kokkos/core/src/Kokkos_Pair.hpp b/lib/kokkos/core/src/Kokkos_Pair.hpp
new file mode 100755
index 0000000000..c69273cb86
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_Pair.hpp
@@ -0,0 +1,457 @@
+/// \file Kokkos_Pair.hpp
+/// \brief Declaration and definition of Kokkos::pair.
+///
+/// This header file declares and defines Kokkos::pair and its related
+/// nonmember functions.
+
+#ifndef KOKKOS_PAIR_HPP
+#define KOKKOS_PAIR_HPP
+
+#include <Kokkos_Macros.hpp>
+#include <utility>
+
+namespace Kokkos {
+/// \struct pair
+/// \brief Replacement for std::pair that works on CUDA devices.
+///
+/// The instance methods of std::pair, including its constructors, are
+/// not marked as <tt>__device__</tt> functions.  Thus, they cannot be
+/// called on a CUDA device, such as an NVIDIA GPU.  This struct
+/// implements the same interface as std::pair, but can be used on a
+/// CUDA device as well as on the host.
+template <class T1, class T2>
+struct pair
+{
+  //! The first template parameter of this class.
+  typedef T1 first_type;
+  //! The second template parameter of this class.
+  typedef T2 second_type;
+
+  //! The first element of the pair.
+  first_type  first;
+  //! The second element of the pair.
+  second_type second;
+
+  /// \brief Default constructor.
+  ///
+  /// This calls the default constructors of T1 and T2.  It won't
+  /// compile if those default constructors are not defined and
+  /// public.
+  KOKKOS_FORCEINLINE_FUNCTION
+  pair()
+    : first(), second()
+  {}
+
+  /// \brief Constructor that takes both elements of the pair.
+  ///
+  /// This calls the copy constructors of T1 and T2.  It won't compile
+  /// if those copy constructors are not defined and public.
+  KOKKOS_FORCEINLINE_FUNCTION
+  pair(first_type const& f, second_type const& s)
+    : first(f), second(s)
+  {}
+
+  /// \brief Copy constructor.
+  ///
+  /// This calls the copy constructors of T1 and T2.  It won't compile
+  /// if those copy constructors are not defined and public.
+  template <class U, class V>
+  KOKKOS_FORCEINLINE_FUNCTION
+  pair( const pair<U,V> &p)
+    : first(p.first), second(p.second)
+  {}
+
+  /// \brief Assignment operator.
+  ///
+  /// This calls the assignment operators of T1 and T2.  It won't
+  /// compile if the assignment operators are not defined and public.
+  template <class U, class V>
+  KOKKOS_FORCEINLINE_FUNCTION
+  pair<T1, T2> & operator=(const pair<U,V> &p)
+  {
+    first = p.first;
+    second = p.second;
+    return *this;
+  }
+
+  // from std::pair<U,V>
+  template <class U, class V>
+  pair( const std::pair<U,V> &p)
+    : first(p.first), second(p.second)
+  {}
+
+  /// \brief Return the std::pair version of this object.
+  ///
+  /// This is <i>not</i> a device function; you may not call it on a
+  /// CUDA device.  It is meant to be called on the host, if the user
+  /// wants an std::pair instead of a Kokkos::pair.
+  ///
+  /// \note This is not a conversion operator, since defining a
+  ///   conversion operator made the relational operators have
+  ///   ambiguous definitions.
+  std::pair<T1,T2> to_std_pair() const
+  { return std::make_pair(first,second); }
+};
+
+template <class T1, class T2>
+struct pair<T1&, T2&>
+{
+  //! The first template parameter of this class.
+  typedef T1& first_type;
+  //! The second template parameter of this class.
+  typedef T2& second_type;
+
+  //! The first element of the pair.
+  first_type  first;
+  //! The second element of the pair.
+  second_type second;
+
+  /// \brief Constructor that takes both elements of the pair.
+  ///
+  /// This calls the copy constructors of T1 and T2.  It won't compile
+  /// if those copy constructors are not defined and public.
+  KOKKOS_FORCEINLINE_FUNCTION
+  pair(first_type f, second_type s)
+    : first(f), second(s)
+  {}
+
+  /// \brief Copy constructor.
+  ///
+  /// This calls the copy constructors of T1 and T2.  It won't compile
+  /// if those copy constructors are not defined and public.
+  template <class U, class V>
+  KOKKOS_FORCEINLINE_FUNCTION
+  pair( const pair<U,V> &p)
+    : first(p.first), second(p.second)
+  {}
+
+  // from std::pair<U,V>
+  template <class U, class V>
+  pair( const std::pair<U,V> &p)
+    : first(p.first), second(p.second)
+  {}
+
+  /// \brief Assignment operator.
+  ///
+  /// This calls the assignment operators of T1 and T2.  It won't
+  /// compile if the assignment operators are not defined and public.
+  template <class U, class V>
+  KOKKOS_FORCEINLINE_FUNCTION
+  pair<first_type, second_type> & operator=(const pair<U,V> &p)
+  {
+    first = p.first;
+    second = p.second;
+    return *this;
+  }
+
+  /// \brief Return the std::pair version of this object.
+  ///
+  /// This is <i>not</i> a device function; you may not call it on a
+  /// CUDA device.  It is meant to be called on the host, if the user
+  /// wants an std::pair instead of a Kokkos::pair.
+  ///
+  /// \note This is not a conversion operator, since defining a
+  ///   conversion operator made the relational operators have
+  ///   ambiguous definitions.
+  std::pair<T1,T2> to_std_pair() const
+  { return std::make_pair(first,second); }
+};
+
+template <class T1, class T2>
+struct pair<T1, T2&>
+{
+  //! The first template parameter of this class.
+  typedef T1  first_type;
+  //! The second template parameter of this class.
+  typedef T2& second_type;
+
+  //! The first element of the pair.
+  first_type  first;
+  //! The second element of the pair.
+  second_type second;
+
+  /// \brief Constructor that takes both elements of the pair.
+  ///
+  /// This calls the copy constructors of T1 and T2.  It won't compile
+  /// if those copy constructors are not defined and public.
+  KOKKOS_FORCEINLINE_FUNCTION
+  pair(first_type const& f, second_type s)
+    : first(f), second(s)
+  {}
+
+  /// \brief Copy constructor.
+  ///
+  /// This calls the copy constructors of T1 and T2.  It won't compile
+  /// if those copy constructors are not defined and public.
+  template <class U, class V>
+  KOKKOS_FORCEINLINE_FUNCTION
+  pair( const pair<U,V> &p)
+    : first(p.first), second(p.second)
+  {}
+
+  // from std::pair<U,V>
+  template <class U, class V>
+  pair( const std::pair<U,V> &p)
+    : first(p.first), second(p.second)
+  {}
+
+  /// \brief Assignment operator.
+  ///
+  /// This calls the assignment operators of T1 and T2.  It won't
+  /// compile if the assignment operators are not defined and public.
+  template <class U, class V>
+  KOKKOS_FORCEINLINE_FUNCTION
+  pair<first_type, second_type> & operator=(const pair<U,V> &p)
+  {
+    first = p.first;
+    second = p.second;
+    return *this;
+  }
+
+  /// \brief Return the std::pair version of this object.
+  ///
+  /// This is <i>not</i> a device function; you may not call it on a
+  /// CUDA device.  It is meant to be called on the host, if the user
+  /// wants an std::pair instead of a Kokkos::pair.
+  ///
+  /// \note This is not a conversion operator, since defining a
+  ///   conversion operator made the relational operators have
+  ///   ambiguous definitions.
+  std::pair<T1,T2> to_std_pair() const
+  { return std::make_pair(first,second); }
+};
+
+template <class T1, class T2>
+struct pair<T1&, T2>
+{
+  //! The first template parameter of this class.
+  typedef T1&  first_type;
+  //! The second template parameter of this class.
+  typedef T2 second_type;
+
+  //! The first element of the pair.
+  first_type  first;
+  //! The second element of the pair.
+  second_type second;
+
+  /// \brief Constructor that takes both elements of the pair.
+  ///
+  /// This calls the copy constructors of T1 and T2.  It won't compile
+  /// if those copy constructors are not defined and public.
+  KOKKOS_FORCEINLINE_FUNCTION
+  pair(first_type f, second_type const& s)
+    : first(f), second(s)
+  {}
+
+  /// \brief Copy constructor.
+  ///
+  /// This calls the copy constructors of T1 and T2.  It won't compile
+  /// if those copy constructors are not defined and public.
+  template <class U, class V>
+  KOKKOS_FORCEINLINE_FUNCTION
+  pair( const pair<U,V> &p)
+    : first(p.first), second(p.second)
+  {}
+
+  // from std::pair<U,V>
+  template <class U, class V>
+  pair( const std::pair<U,V> &p)
+    : first(p.first), second(p.second)
+  {}
+
+  /// \brief Assignment operator.
+  ///
+  /// This calls the assignment operators of T1 and T2.  It won't
+  /// compile if the assignment operators are not defined and public.
+  template <class U, class V>
+  KOKKOS_FORCEINLINE_FUNCTION
+  pair<first_type, second_type> & operator=(const pair<U,V> &p)
+  {
+    first = p.first;
+    second = p.second;
+    return *this;
+  }
+
+  /// \brief Return the std::pair version of this object.
+  ///
+  /// This is <i>not</i> a device function; you may not call it on a
+  /// CUDA device.  It is meant to be called on the host, if the user
+  /// wants an std::pair instead of a Kokkos::pair.
+  ///
+  /// \note This is not a conversion operator, since defining a
+  ///   conversion operator made the relational operators have
+  ///   ambiguous definitions.
+  std::pair<T1,T2> to_std_pair() const
+  { return std::make_pair(first,second); }
+};
+
+//! Equality operator for Kokkos::pair.
+template <class T1, class T2>
+KOKKOS_FORCEINLINE_FUNCTION
+bool operator== (const pair<T1,T2>& lhs, const pair<T1,T2>& rhs)
+{ return lhs.first==rhs.first && lhs.second==rhs.second; }
+
+//! Inequality operator for Kokkos::pair.
+template <class T1, class T2>
+KOKKOS_FORCEINLINE_FUNCTION
+bool operator!= (const pair<T1,T2>& lhs, const pair<T1,T2>& rhs)
+{ return !(lhs==rhs); }
+
+//! Less-than operator for Kokkos::pair.
+template <class T1, class T2>
+KOKKOS_FORCEINLINE_FUNCTION
+bool operator<  (const pair<T1,T2>& lhs, const pair<T1,T2>& rhs)
+{ return lhs.first<rhs.first || (!(rhs.first<lhs.first) && lhs.second<rhs.second); }
+
+//! Less-than-or-equal-to operator for Kokkos::pair.
+template <class T1, class T2>
+KOKKOS_FORCEINLINE_FUNCTION
+bool operator<= (const pair<T1,T2>& lhs, const pair<T1,T2>& rhs)
+{ return !(rhs<lhs); }
+
+//! Greater-than operator for Kokkos::pair.
+template <class T1, class T2>
+KOKKOS_FORCEINLINE_FUNCTION
+bool operator>  (const pair<T1,T2>& lhs, const pair<T1,T2>& rhs)
+{ return rhs<lhs; }
+
+//! Greater-than-or-equal-to operator for Kokkos::pair.
+template <class T1, class T2>
+KOKKOS_FORCEINLINE_FUNCTION
+bool operator>= (const pair<T1,T2>& lhs, const pair<T1,T2>& rhs)
+{ return !(lhs<rhs); }
+
+/// \brief Return a new pair.
+///
+/// This is a "nonmember constructor" for Kokkos::pair.  It works just
+/// like std::make_pair.
+template <class T1,class T2>
+KOKKOS_FORCEINLINE_FUNCTION
+pair<T1,T2> make_pair (T1 x, T2 y)
+{ return ( pair<T1,T2>(x,y) ); }
+
+/// \brief Return a pair of references to the input arguments.
+///
+/// This compares to std::tie (new in C++11).  You can use it to
+/// assign to two variables at once, from the result of a function
+/// that returns a pair.  For example (<tt>__device__</tt> and
+/// <tt>__host__</tt> attributes omitted for brevity):
+/// \code
+/// // Declaration of the function to call.
+/// // First return value: operation count.
+/// // Second return value: whether all operations succeeded.
+/// Kokkos::pair<int, bool> someFunction ();
+///
+/// // Code that uses Kokkos::tie.
+/// int myFunction () {
+///   int count = 0;
+///   bool success = false;
+///
+///   // This assigns to both count and success.
+///   Kokkos::tie (count, success) = someFunction ();
+///
+///   if (! success) {
+///     // ... Some operation failed;
+///     //     take corrective action ...
+///   }
+///   return count;
+/// }
+/// \endcode
+///
+/// The line that uses tie() could have been written like this:
+/// \code
+///   Kokkos::pair<int, bool> result = someFunction ();
+///   count = result.first;
+///   success = result.second;
+/// \endcode
+///
+/// Using tie() saves two lines of code and avoids a copy of each
+/// element of the pair.  The latter could be significant if one or
+/// both elements of the pair are more substantial objects than \c int
+/// or \c bool.
+template <class T1,class T2>
+KOKKOS_FORCEINLINE_FUNCTION
+pair<T1 &,T2 &> tie (T1 & x, T2 & y)
+{ return ( pair<T1 &,T2 &>(x,y) ); }
+
+//
+// Specialization of Kokkos::pair for a \c void second argument.  This
+// is not actually a "pair"; it only contains one element, the first.
+//
+template <class T1>
+struct pair<T1,void>
+{
+  typedef T1 first_type;
+  typedef void second_type;
+
+  first_type  first;
+  enum { second = 0 };
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  pair()
+    : first()
+  {}
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  pair(const first_type & f)
+    : first(f)
+  {}
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  pair(const first_type & f, int)
+    : first(f)
+  {}
+
+  template <class U>
+  KOKKOS_FORCEINLINE_FUNCTION
+  pair( const pair<U,void> &p)
+    : first(p.first)
+  {}
+
+  template <class U>
+  KOKKOS_FORCEINLINE_FUNCTION
+  pair<T1, void> & operator=(const pair<U,void> &p)
+  {
+    first = p.first;
+    return *this;
+  }
+};
+
+//
+// Specialization of relational operators for Kokkos::pair<T1,void>.
+//
+
+template <class T1>
+KOKKOS_FORCEINLINE_FUNCTION
+bool operator== (const pair<T1,void>& lhs, const pair<T1,void>& rhs)
+{ return lhs.first==rhs.first; }
+
+template <class T1>
+KOKKOS_FORCEINLINE_FUNCTION
+bool operator!= (const pair<T1,void>& lhs, const pair<T1,void>& rhs)
+{ return !(lhs==rhs); }
+
+template <class T1>
+KOKKOS_FORCEINLINE_FUNCTION
+bool operator<  (const pair<T1,void>& lhs, const pair<T1,void>& rhs)
+{ return lhs.first<rhs.first; }
+
+template <class T1>
+KOKKOS_FORCEINLINE_FUNCTION
+bool operator<= (const pair<T1,void>& lhs, const pair<T1,void>& rhs)
+{ return !(rhs<lhs); }
+
+template <class T1>
+KOKKOS_FORCEINLINE_FUNCTION
+bool operator>  (const pair<T1,void>& lhs, const pair<T1,void>& rhs)
+{ return rhs<lhs; }
+
+template <class T1>
+KOKKOS_FORCEINLINE_FUNCTION
+bool operator>= (const pair<T1,void>& lhs, const pair<T1,void>& rhs)
+{ return !(lhs<rhs); }
+
+} // namespace Kokkos
+
+
+#endif //KOKKOS_PAIR_HPP
diff --git a/lib/kokkos/core/src/Kokkos_Parallel.hpp b/lib/kokkos/core/src/Kokkos_Parallel.hpp
new file mode 100755
index 0000000000..609dfee4be
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_Parallel.hpp
@@ -0,0 +1,598 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+/// \file Kokkos_Parallel.hpp
+/// \brief Declaration of parallel operators
+
+#ifndef KOKKOS_PARALLEL_HPP
+#define KOKKOS_PARALLEL_HPP
+
+#include <cstddef>
+#include <Kokkos_Core_fwd.hpp>
+#include <Kokkos_View.hpp>
+#include <Kokkos_ExecPolicy.hpp>
+
+#include <impl/Kokkos_Tags.hpp>
+#include <impl/Kokkos_Traits.hpp>
+#include <impl/Kokkos_FunctorAdapter.hpp>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+//----------------------------------------------------------------------------
+/** \brief  Given a Functor and Execution Policy query an execution space.
+ *
+ *  if       the Policy has an execution space use that
+ *  else if  the Functor has an execution_space use that
+ *  else if  the Functor has a device_type use that for backward compatibility
+ *  else     use the default
+ */
+template< class Functor
+        , class Policy
+        , class EnableFunctor = void
+        , class EnablePolicy  = void
+        >
+struct FunctorPolicyExecutionSpace {
+  typedef Kokkos::DefaultExecutionSpace execution_space ;
+};
+
+template< class Functor , class Policy >
+struct FunctorPolicyExecutionSpace
+  < Functor , Policy
+  , typename enable_if_type< typename Functor::device_type     >::type
+  , typename enable_if_type< typename Policy ::execution_space >::type
+  >
+{
+  typedef typename Policy ::execution_space execution_space ;
+};
+
+template< class Functor , class Policy >
+struct FunctorPolicyExecutionSpace
+  < Functor , Policy
+  , typename enable_if_type< typename Functor::execution_space >::type
+  , typename enable_if_type< typename Policy ::execution_space >::type
+  >
+{
+  typedef typename Policy ::execution_space execution_space ;
+};
+
+template< class Functor , class Policy , class EnableFunctor >
+struct FunctorPolicyExecutionSpace
+  < Functor , Policy
+  , EnableFunctor
+  , typename enable_if_type< typename Policy::execution_space >::type
+  >
+{
+  typedef typename Policy ::execution_space execution_space ;
+};
+
+template< class Functor , class Policy , class EnablePolicy >
+struct FunctorPolicyExecutionSpace
+  < Functor , Policy
+  , typename enable_if_type< typename Functor::device_type >::type
+  , EnablePolicy
+  >
+{
+  typedef typename Functor::device_type execution_space ;
+};
+
+template< class Functor , class Policy , class EnablePolicy >
+struct FunctorPolicyExecutionSpace
+  < Functor , Policy
+  , typename enable_if_type< typename Functor::execution_space >::type
+  , EnablePolicy
+  >
+{
+  typedef typename Functor::execution_space execution_space ;
+};
+
+//----------------------------------------------------------------------------
+/// \class ParallelFor
+/// \brief Implementation of the ParallelFor operator that has a
+///   partial specialization for the device.
+///
+/// This is an implementation detail of parallel_for.  Users should
+/// skip this and go directly to the nonmember function parallel_for.
+template< class FunctorType , class ExecPolicy > class ParallelFor ;
+
+/// \class ParallelReduce
+/// \brief Implementation detail of parallel_reduce.
+///
+/// This is an implementation detail of parallel_reduce.  Users should
+/// skip this and go directly to the nonmember function parallel_reduce.
+template< class FunctorType , class ExecPolicy > class ParallelReduce ;
+
+/// \class ParallelScan
+/// \brief Implementation detail of parallel_scan.
+///
+/// This is an implementation detail of parallel_scan.  Users should
+/// skip this and go directly to the documentation of the nonmember
+/// template function Kokkos::parallel_scan.
+template< class FunctorType , class ExecPolicy > class ParallelScan ;
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+/** \brief Execute \c functor in parallel according to the execution \c policy.
+ *
+ * A "functor" is a class containing the function to execute in parallel,
+ * data needed for that execution, and an optional \c execution_space
+ * typedef.  Here is an example functor for parallel_for:
+ *
+ * \code
+ *  class FunctorType {
+ *  public:
+ *    typedef  ...  execution_space ;
+ *    void operator() ( WorkType iwork ) const ;
+ *  };
+ * \endcode
+ *
+ * In the above example, \c WorkType is any integer type for which a
+ * valid conversion from \c size_t to \c IntType exists.  Its
+ * <tt>operator()</tt> method defines the operation to parallelize,
+ * over the range of integer indices <tt>iwork=[0,work_count-1]</tt>.
+ * This compares to a single iteration \c iwork of a \c for loop.
+ * If \c execution_space is not defined DefaultExecutionSpace will be used.
+ */
+template< class ExecPolicy , class FunctorType >
+inline
+void parallel_for( const ExecPolicy  & policy
+                 , const FunctorType & functor
+                 , typename Impl::enable_if< ! Impl::is_integral< ExecPolicy >::value >::type * = 0
+                 )
+{
+  (void) Impl::ParallelFor< FunctorType , ExecPolicy >( functor , policy );
+}
+
+template< class FunctorType >
+inline
+void parallel_for( const size_t        work_count ,
+                   const FunctorType & functor )
+{
+  typedef typename
+    Impl::FunctorPolicyExecutionSpace< FunctorType , void >::execution_space
+      execution_space ;
+  typedef RangePolicy< execution_space > policy ;
+  (void) Impl::ParallelFor< FunctorType , policy >( functor , policy(0,work_count) );
+}
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+/** \brief  Parallel reduction
+ *
+ * Example of a parallel_reduce functor for a POD (plain old data) value type:
+ * \code
+ *  class FunctorType { // For POD value type
+ *  public:
+ *    typedef    ...     execution_space ;
+ *    typedef <podType>  value_type ;
+ *    void operator()( <intType> iwork , <podType> & update ) const ;
+ *    void init( <podType> & update ) const ;
+ *    void join( volatile       <podType> & update ,
+ *               volatile const <podType> & input ) const ;
+ *
+ *    typedef true_type has_final ;
+ *    void final( <podType> & update ) const ;
+ *  };
+ * \endcode
+ *
+ * Example of a parallel_reduce functor for an array of POD (plain old data) values:
+ * \code
+ *  class FunctorType { // For array of POD value
+ *  public:
+ *    typedef    ...     execution_space ;
+ *    typedef <podType>  value_type[] ;
+ *    void operator()( <intType> , <podType> update[] ) const ;
+ *    void init( <podType> update[] ) const ;
+ *    void join( volatile       <podType> update[] ,
+ *               volatile const <podType> input[] ) const ;
+ *
+ *    typedef true_type has_final ;
+ *    void final( <podType> update[] ) const ;
+ *  };
+ * \endcode
+ */
+template< class ExecPolicy , class FunctorType >
+inline
+void parallel_reduce( const ExecPolicy  & policy
+                    , const FunctorType & functor
+                    , typename Impl::enable_if< ! Impl::is_integral< ExecPolicy >::value >::type * = 0
+                    )
+{
+  (void) Impl::ParallelReduce< FunctorType , ExecPolicy >( functor , policy );
+}
+
+// integral range policy
+template< class FunctorType >
+inline
+void parallel_reduce( const size_t        work_count
+                    , const FunctorType & functor
+                    )
+{
+  typedef typename
+    Impl::FunctorPolicyExecutionSpace< FunctorType , void >::execution_space
+      execution_space ;
+
+  typedef RangePolicy< execution_space > policy ;
+
+  typedef Kokkos::Impl::FunctorValueTraits< FunctorType , void >  ValueTraits ;
+
+  typedef typename Kokkos::Impl::if_c< (ValueTraits::StaticValueSize != 0)
+                                     , typename ValueTraits::value_type
+                                     , typename ValueTraits::pointer_type
+                                     >::type value_type ;
+
+  Kokkos::View< value_type
+              , HostSpace
+              , Kokkos::MemoryUnmanaged
+              >
+    result_view ;
+
+  (void) Impl::ParallelReduce< FunctorType , policy >( functor , policy(0,work_count) , result_view );
+}
+
+// general policy and view ouput
+template< class ExecPolicy , class FunctorType , class ViewType >
+inline
+void parallel_reduce( const ExecPolicy  & policy
+                    , const FunctorType & functor
+                    , const ViewType    & result_view
+                    , typename Impl::enable_if<
+                      ( Impl::is_view<ViewType>::value && ! Impl::is_integral< ExecPolicy >::value
+                      )>::type * = 0 )
+{
+  (void) Impl::ParallelReduce< FunctorType, ExecPolicy >( functor , policy , result_view );
+}
+
+// general policy and pod or array of pod output
+template< class ExecPolicy , class FunctorType >
+inline
+void parallel_reduce( const ExecPolicy  & policy
+                    , const FunctorType & functor
+                    , typename Impl::enable_if<
+                      ( ! Impl::is_integral< ExecPolicy >::value )
+                      , typename Kokkos::Impl::FunctorValueTraits< FunctorType , typename ExecPolicy::work_tag >::reference_type
+                      >::type result_ref )
+{
+  typedef Kokkos::Impl::FunctorValueTraits< FunctorType , typename ExecPolicy::work_tag >  ValueTraits ;
+  typedef Kokkos::Impl::FunctorValueOps<    FunctorType , typename ExecPolicy::work_tag >  ValueOps ;
+
+  // Wrap the result output request in a view to inform the implementation
+  // of the type and memory space.
+
+  typedef typename Kokkos::Impl::if_c< (ValueTraits::StaticValueSize != 0)
+                                     , typename ValueTraits::value_type
+                                     , typename ValueTraits::pointer_type
+                                     >::type value_type ;
+
+  Kokkos::View< value_type
+              , HostSpace
+              , Kokkos::MemoryUnmanaged
+              >
+    result_view( ValueOps::pointer( result_ref )
+               , ValueTraits::value_count( functor )
+               );
+
+  (void) Impl::ParallelReduce< FunctorType, ExecPolicy >( functor , policy , result_view );
+}
+
+// integral range policy and view ouput
+template< class FunctorType , class ViewType >
+inline
+void parallel_reduce( const size_t        work_count
+                    , const FunctorType & functor
+                    , const ViewType    & result_view
+                    , typename Impl::enable_if<( Impl::is_view<ViewType>::value )>::type * = 0 )
+{
+  typedef typename
+    Impl::FunctorPolicyExecutionSpace< FunctorType , void >::execution_space
+      execution_space ;
+
+  typedef RangePolicy< execution_space > ExecPolicy ;
+
+  (void) Impl::ParallelReduce< FunctorType, ExecPolicy >( functor , ExecPolicy(0,work_count) , result_view );
+}
+
+// integral range policy and pod or array of pod output
+template< class FunctorType >
+inline
+void parallel_reduce( const size_t        work_count ,
+                      const FunctorType & functor ,
+                      typename Kokkos::Impl::FunctorValueTraits< FunctorType , void >::reference_type result )
+{
+  typedef Kokkos::Impl::FunctorValueTraits< FunctorType , void >  ValueTraits ;
+  typedef Kokkos::Impl::FunctorValueOps<    FunctorType , void >  ValueOps ;
+
+  typedef typename
+    Kokkos::Impl::FunctorPolicyExecutionSpace< FunctorType , void >::execution_space
+      execution_space ;
+
+  typedef Kokkos::RangePolicy< execution_space > policy ;
+
+  // Wrap the result output request in a view to inform the implementation
+  // of the type and memory space.
+
+  typedef typename Kokkos::Impl::if_c< (ValueTraits::StaticValueSize != 0)
+                                     , typename ValueTraits::value_type
+                                     , typename ValueTraits::pointer_type
+                                     >::type value_type ;
+
+  Kokkos::View< value_type
+              , HostSpace
+              , Kokkos::MemoryUnmanaged
+              >
+    result_view( ValueOps::pointer( result )
+               , ValueTraits::value_count( functor )
+               );
+
+  (void) Impl::ParallelReduce< FunctorType , policy >( functor , policy(0,work_count) , result_view );
+}
+
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+/// \fn parallel_scan
+/// \tparam ExecutionPolicy The execution policy type.
+/// \tparam FunctorType     The scan functor type.
+///
+/// \param policy  [in] The execution policy.
+/// \param functor [in] The scan functor.
+///
+/// This function implements a parallel scan pattern.  The scan can
+/// be either inclusive or exclusive, depending on how you implement
+/// the scan functor.
+///
+/// A scan functor looks almost exactly like a reduce functor, except
+/// that its operator() takes a third \c bool argument, \c final_pass,
+/// which indicates whether this is the last pass of the scan
+/// operation.  We will show below how to use the \c final_pass
+/// argument to control whether the scan is inclusive or exclusive.
+///
+/// Here is the minimum required interface of a scan functor for a POD
+/// (plain old data) value type \c PodType.  That is, the result is a
+/// View of zero or more PodType.  It is also possible for the result
+/// to be an array of (same-sized) arrays of PodType, but we do not
+/// show the required interface for that here.
+/// \code
+/// template< class ExecPolicy , class FunctorType >
+/// class ScanFunctor {
+/// public:
+///   // The Kokkos device type
+///   typedef ... execution_space;
+///   // Type of an entry of the array containing the result;
+///   // also the type of each of the entries combined using
+///   // operator() or join().
+///   typedef PodType value_type;
+///
+///   void operator () (const ExecPolicy::member_type & i, value_type& update, const bool final_pass) const;
+///   void init (value_type& update) const;
+///   void join (volatile value_type& update, volatile const value_type& input) const
+/// };
+/// \endcode
+///
+/// Here is an example of a functor which computes an inclusive plus-scan
+/// of an array of \c int, in place.  If given an array [1, 2, 3, 4], this
+/// scan will overwrite that array with [1, 3, 6, 10].
+///
+/// \code
+/// template<class SpaceType>
+/// class InclScanFunctor {
+/// public:
+///   typedef SpaceType execution_space;
+///   typedef int value_type;
+///   typedef typename SpaceType::size_type size_type;
+///
+///   InclScanFunctor( Kokkos::View<value_type*, execution_space> x
+///                  , Kokkos::View<value_type*, execution_space> y ) : m_x(x), m_y(y) {}
+///
+///   void operator () (const size_type i, value_type& update, const bool final_pass) const {
+///     update += m_x(i);
+///     if (final_pass) {
+///       m_y(i) = update;
+///     }
+///   }
+///   void init (value_type& update) const {
+///     update = 0;
+///   }
+///   void join (volatile value_type& update, volatile const value_type& input) const {
+///     update += input;
+///   }
+///
+/// private:
+///   Kokkos::View<value_type*, execution_space> m_x;
+///   Kokkos::View<value_type*, execution_space> m_y;
+/// };
+/// \endcode
+///
+/// Here is an example of a functor which computes an <i>exclusive</i>
+/// scan of an array of \c int, in place.  In operator(), note both
+/// that the final_pass test and the update have switched places, and
+/// the use of a temporary.  If given an array [1, 2, 3, 4], this scan
+/// will overwrite that array with [0, 1, 3, 6].
+///
+/// \code
+/// template<class SpaceType>
+/// class ExclScanFunctor {
+/// public:
+///   typedef SpaceType execution_space;
+///   typedef int value_type;
+///   typedef typename SpaceType::size_type size_type;
+///
+///   ExclScanFunctor (Kokkos::View<value_type*, execution_space> x) : x_ (x) {}
+///
+///   void operator () (const size_type i, value_type& update, const bool final_pass) const {
+///     const value_type x_i = x_(i);
+///     if (final_pass) {
+///       x_(i) = update;
+///     }
+///     update += x_i;
+///   }
+///   void init (value_type& update) const {
+///     update = 0;
+///   }
+///   void join (volatile value_type& update, volatile const value_type& input) const {
+///     update += input;
+///   }
+///
+/// private:
+///   Kokkos::View<value_type*, execution_space> x_;
+/// };
+/// \endcode
+///
+/// Here is an example of a functor which builds on the above
+/// exclusive scan example, to compute an offsets array from a
+/// population count array, in place.  We assume that the pop count
+/// array has an extra entry at the end to store the final count.  If
+/// given an array [1, 2, 3, 4, 0], this scan will overwrite that
+/// array with [0, 1, 3, 6, 10].
+///
+/// \code
+/// template<class SpaceType>
+/// class OffsetScanFunctor {
+/// public:
+///   typedef SpaceType execution_space;
+///   typedef int value_type;
+///   typedef typename SpaceType::size_type size_type;
+///
+///   // lastIndex_ is the last valid index (zero-based) of x.
+///   // If x has length zero, then lastIndex_ won't be used anyway.
+///   OffsetScanFunctor( Kokkos::View<value_type*, execution_space> x
+///                    , Kokkos::View<value_type*, execution_space> y )
+///      : m_x(x), m_y(y), last_index_ (x.dimension_0 () == 0 ? 0 : x.dimension_0 () - 1)
+///   {}
+///
+///   void operator () (const size_type i, int& update, const bool final_pass) const {
+///     if (final_pass) {
+///       m_y(i) = update;
+///     }
+///     update += m_x(i);
+///     // The last entry of m_y gets the final sum.
+///     if (final_pass && i == last_index_) {
+///       m_y(i+1) = update;
+///     }
+///   }
+///   void init (value_type& update) const {
+///     update = 0;
+///   }
+///   void join (volatile value_type& update, volatile const value_type& input) const {
+///     update += input;
+///   }
+///
+/// private:
+///   Kokkos::View<value_type*, execution_space> m_x;
+///   Kokkos::View<value_type*, execution_space> m_y;
+///   const size_type last_index_;
+/// };
+/// \endcode
+///
+template< class ExecutionPolicy , class FunctorType >
+inline
+void parallel_scan( const ExecutionPolicy & policy
+                  , const FunctorType     & functor
+                  , typename Impl::enable_if< ! Impl::is_integral< ExecutionPolicy >::value >::type * = 0
+                  )
+{
+  Impl::ParallelScan< FunctorType , ExecutionPolicy > scan( functor , policy );
+}
+
+template< class FunctorType >
+inline
+void parallel_scan( const size_t        work_count ,
+                    const FunctorType & functor )
+{
+  typedef typename
+    Kokkos::Impl::FunctorPolicyExecutionSpace< FunctorType , void >::execution_space
+      execution_space ;
+
+  typedef Kokkos::RangePolicy< execution_space > policy ;
+
+  (void) Impl::ParallelScan< FunctorType , policy >( functor , policy(0,work_count) );
+}
+
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template< class FunctorType , class Enable = void >
+struct FunctorTeamShmemSize
+{
+  static inline size_t value( const FunctorType & , int ) { return 0 ; }
+};
+
+template< class FunctorType >
+struct FunctorTeamShmemSize< FunctorType , typename enable_if< sizeof( & FunctorType::team_shmem_size ) >::type >
+{
+  static inline size_t value( const FunctorType & f , int team_size ) { return f.team_shmem_size( team_size ) ; }
+};
+
+template< class FunctorType >
+struct FunctorTeamShmemSize< FunctorType , typename enable_if< sizeof( & FunctorType::shmem_size ) >::type >
+{
+  static inline size_t value( const FunctorType & f , int team_size ) { return f.shmem_size( team_size ) ; }
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* KOKKOS_PARALLEL_HPP */
+
diff --git a/lib/kokkos/core/src/Kokkos_Qthread.hpp b/lib/kokkos/core/src/Kokkos_Qthread.hpp
new file mode 100755
index 0000000000..cc6f0f844b
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_Qthread.hpp
@@ -0,0 +1,165 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_QTHREAD_HPP
+#define KOKKOS_QTHREAD_HPP
+
+#include <cstddef>
+#include <iosfwd>
+#include <Kokkos_Core.hpp>
+#include <Kokkos_Layout.hpp>
+#include <Kokkos_MemoryTraits.hpp>
+#include <Kokkos_HostSpace.hpp>
+#include <Kokkos_ExecPolicy.hpp>
+#include <impl/Kokkos_Tags.hpp>
+
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Impl {
+class QthreadExec ;
+} // namespace Impl
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+
+/** \brief  Execution space supported by Qthread */
+class Qthread {
+public:
+  //! \name Type declarations that all Kokkos devices must provide.
+  //@{
+
+  //! Tag this class as an execution space
+  typedef Qthread                  execution_space ;
+  typedef Kokkos::HostSpace        memory_space ;
+  typedef Kokkos::LayoutRight      array_layout ;
+  typedef memory_space::size_type  size_type ;
+
+  typedef ScratchMemorySpace< Qthread > scratch_memory_space ;
+
+  //! For backward compatibility:
+  typedef Qthread                  device_type ;
+
+  //@}
+  /*------------------------------------------------------------------------*/
+
+  /** \brief  Initialization will construct one or more instances */
+  static Qthread & instance( int = 0 );
+
+  /** \brief  Set the execution space to a "sleep" state.
+   *
+   * This function sets the "sleep" state in which it is not ready for work.
+   * This may consume less resources than in an "ready" state,
+   * but it may also take time to transition to the "ready" state.
+   *
+   * \return True if enters or is in the "sleep" state.
+   *         False if functions are currently executing.
+   */
+  bool sleep();
+
+  /** \brief  Wake from the sleep state.
+   * 
+   *  \return True if enters or is in the "ready" state.
+   *          False if functions are currently executing.
+   */
+  static bool wake();
+
+  /** \brief Wait until all dispatched functions to complete.
+   * 
+   *  The parallel_for or parallel_reduce dispatch of a functor may
+   *  return asynchronously, before the functor completes.  This
+   *  method does not return until all dispatched functors on this
+   *  device have completed.
+   */
+  static void fence();
+
+  /*------------------------------------------------------------------------*/
+
+  static void initialize( int thread_count );
+  static void finalize();
+
+  /** \brief Print configuration information to the given output stream. */
+  static void print_configuration( std::ostream & , const bool detail = false );
+
+  int shepherd_size() const ;
+  int shepherd_worker_size() const ;
+};
+
+/*--------------------------------------------------------------------------*/
+
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Impl {
+
+template<>
+struct VerifyExecutionCanAccessMemorySpace
+  < Kokkos::Qthread::memory_space
+  , Kokkos::Qthread::scratch_memory_space
+  >
+{
+  enum { value = true };
+  inline static void verify( void ) { }
+  inline static void verify( const void * ) { }
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
+#include <Kokkos_Parallel.hpp>
+#include <Qthread/Kokkos_QthreadExec.hpp>
+#include <Qthread/Kokkos_Qthread_Parallel.hpp>
+
+#endif /* #define KOKKOS_QTHREAD_HPP */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
diff --git a/lib/kokkos/core/src/Kokkos_ScratchSpace.hpp b/lib/kokkos/core/src/Kokkos_ScratchSpace.hpp
new file mode 100755
index 0000000000..56b954d9bf
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_ScratchSpace.hpp
@@ -0,0 +1,115 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_SCRATCHSPACE_HPP
+#define KOKKOS_SCRATCHSPACE_HPP
+
+#include <stdio.h>
+#include <Kokkos_Core_fwd.hpp>
+#include <impl/Kokkos_Tags.hpp>
+
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+
+/** \brief  Scratch memory space associated with an execution space.
+ *
+ */
+template< class ExecSpace >
+class ScratchMemorySpace {
+public:
+
+  // Alignment of memory chunks returned by 'get'
+  // must be a power of two
+  enum { ALIGN = 8 };
+
+private:
+
+  mutable char * m_iter ;
+  char *         m_end ;
+
+  ScratchMemorySpace();
+  ScratchMemorySpace & operator = ( const ScratchMemorySpace & );
+
+  enum { MASK = ALIGN - 1 }; // Alignment used by View::shmem_size
+
+public:
+
+  //! Tag this class as a memory space
+  typedef ScratchMemorySpace                memory_space ;
+  typedef ExecSpace                         execution_space ;
+  typedef typename ExecSpace::array_layout  array_layout ;
+  typedef typename ExecSpace::size_type     size_type ;
+
+  template< typename IntType >
+  KOKKOS_INLINE_FUNCTION static
+  IntType align( const IntType & size )
+    { return ( size + MASK ) & ~MASK ; }
+
+  template< typename IntType >
+  KOKKOS_INLINE_FUNCTION
+  void* get_shmem (const IntType& size) const {
+    void* tmp = m_iter ;
+    if (m_end < (m_iter += align (size))) {
+      m_iter -= align (size); // put it back like it was
+      printf ("ScratchMemorySpace<...>::get_shmem: Failed to allocate %ld byte(s); remaining capacity is %ld byte(s)\n", long(size), long(m_end-m_iter));
+      tmp = 0;
+    }
+    return tmp;
+  }
+
+  template< typename IntType >
+  KOKKOS_INLINE_FUNCTION
+  ScratchMemorySpace( void * ptr , const IntType & size )
+    : m_iter( (char *) ptr )
+    , m_end(  m_iter + size )
+    {}
+};
+
+} // namespace Kokkos
+
+#endif /* #ifndef KOKKOS_SCRATCHSPACE_HPP */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
diff --git a/lib/kokkos/core/src/Kokkos_Serial.hpp b/lib/kokkos/core/src/Kokkos_Serial.hpp
new file mode 100755
index 0000000000..e9495724f1
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_Serial.hpp
@@ -0,0 +1,879 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+/// \file Kokkos_Serial.hpp
+/// \brief Declaration and definition of Kokkos::Serial device.
+
+#ifndef KOKKOS_SERIAL_HPP
+#define KOKKOS_SERIAL_HPP
+
+#include <cstddef>
+#include <iosfwd>
+#include <Kokkos_Parallel.hpp>
+#include <Kokkos_Layout.hpp>
+#include <Kokkos_HostSpace.hpp>
+#include <Kokkos_ScratchSpace.hpp>
+#include <Kokkos_MemoryTraits.hpp>
+#include <impl/Kokkos_Tags.hpp>
+#include <impl/Kokkos_FunctorAdapter.hpp>
+
+#if defined( KOKKOS_HAVE_SERIAL )
+
+namespace Kokkos {
+
+/// \class Serial
+/// \brief Kokkos device for non-parallel execution
+///
+/// A "device" represents a parallel execution model.  It tells Kokkos
+/// how to parallelize the execution of kernels in a parallel_for or
+/// parallel_reduce.  For example, the Threads device uses Pthreads or
+/// C++11 threads on a CPU, the OpenMP device uses the OpenMP language
+/// extensions, and the Cuda device uses NVIDIA's CUDA programming
+/// model.  The Serial device executes "parallel" kernels
+/// sequentially.  This is useful if you really do not want to use
+/// threads, or if you want to explore different combinations of MPI
+/// and shared-memory parallel programming models.
+class Serial {
+public:
+  //! \name Type declarations that all Kokkos devices must provide.
+  //@{
+
+  //! Tag this class as an execution space:
+  typedef Serial                execution_space ;
+  //! The size_type typedef best suited for this device.
+  typedef HostSpace::size_type  size_type ;
+  //! This device's preferred memory space.
+  typedef HostSpace             memory_space ;
+  //! This device's preferred array layout.
+  typedef LayoutRight           array_layout ;
+
+  /// \brief  Scratch memory space
+  typedef ScratchMemorySpace< Kokkos::Serial >  scratch_memory_space ;
+
+  //! For backward compatibility:
+  typedef Serial                device_type ;
+
+  //@}
+
+  /// \brief True if and only if this method is being called in a
+  ///   thread-parallel function.
+  ///
+  /// For the Serial device, this method <i>always</i> returns false,
+  /// because parallel_for or parallel_reduce with the Serial device
+  /// always execute sequentially.
+  inline static int in_parallel() { return false ; }
+
+  /** \brief  Set the device in a "sleep" state.
+   *
+   * This function sets the device in a "sleep" state in which it is
+   * not ready for work.  This may consume less resources than if the
+   * device were in an "awake" state, but it may also take time to
+   * bring the device from a sleep state to be ready for work.
+   *
+   * \return True if the device is in the "sleep" state, else false if
+   *   the device is actively working and could not enter the "sleep"
+   *   state.
+   */
+  static bool sleep();
+
+  /// \brief Wake the device from the 'sleep' state so it is ready for work.
+  ///
+  /// \return True if the device is in the "ready" state, else "false"
+  ///  if the device is actively working (which also means that it's
+  ///  awake).
+  static bool wake();
+
+  /// \brief Wait until all dispatched functors complete.
+  ///
+  /// The parallel_for or parallel_reduce dispatch of a functor may
+  /// return asynchronously, before the functor completes.  This
+  /// method does not return until all dispatched functors on this
+  /// device have completed.
+  static void fence() {}
+
+  static void initialize( unsigned threads_count = 1 ,
+                          unsigned use_numa_count = 0 ,
+                          unsigned use_cores_per_numa = 0 ,
+                          bool allow_asynchronous_threadpool = false) {
+    (void) threads_count;
+    (void) use_numa_count;
+    (void) use_cores_per_numa;
+    (void) allow_asynchronous_threadpool;
+  }
+
+  static int is_initialized() { return 1 ; }
+
+  //! Free any resources being consumed by the device.
+  static void finalize() {}
+
+  //! Print configuration information to the given output stream.
+  static void print_configuration( std::ostream & , const bool detail = false );
+
+  //--------------------------------------------------------------------------
+
+  inline static int thread_pool_size( int = 0 ) { return 1 ; }
+  KOKKOS_INLINE_FUNCTION static int thread_pool_rank() { return 0 ; }
+
+  //--------------------------------------------------------------------------
+
+  KOKKOS_INLINE_FUNCTION static unsigned hardware_thread_id() { return thread_pool_rank(); }
+  inline static unsigned max_hardware_threads() { return thread_pool_size(0); }
+
+  //--------------------------------------------------------------------------
+
+  static void * scratch_memory_resize( unsigned reduce_size , unsigned shared_size );
+
+  //--------------------------------------------------------------------------
+};
+
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Impl {
+
+template<>
+struct VerifyExecutionCanAccessMemorySpace
+  < Kokkos::Serial::memory_space
+  , Kokkos::Serial::scratch_memory_space
+  >
+{
+  enum { value = true };
+  inline static void verify( void ) { }
+  inline static void verify( const void * ) { }
+};
+
+namespace SerialImpl {
+
+struct Sentinel {
+
+  void *   m_scratch ;
+  unsigned m_reduce_end ;
+  unsigned m_shared_end ;
+
+  Sentinel();
+  ~Sentinel();
+  static Sentinel & singleton();
+};
+
+inline
+unsigned align( unsigned n );
+}
+} // namespace Impl
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Impl {
+
+class SerialTeamMember {
+private:
+  typedef Kokkos::ScratchMemorySpace< Kokkos::Serial > scratch_memory_space ;
+  const scratch_memory_space  m_space ;
+  const int                   m_league_rank ;
+  const int                   m_league_size ;
+
+  SerialTeamMember & operator = ( const SerialTeamMember & );
+
+public:
+
+  KOKKOS_INLINE_FUNCTION
+  const scratch_memory_space & team_shmem() const { return m_space ; }
+
+  KOKKOS_INLINE_FUNCTION int league_rank() const { return m_league_rank ; }
+  KOKKOS_INLINE_FUNCTION int league_size() const { return m_league_size ; }
+  KOKKOS_INLINE_FUNCTION int team_rank() const { return 0 ; }
+  KOKKOS_INLINE_FUNCTION int team_size() const { return 1 ; }
+
+  KOKKOS_INLINE_FUNCTION void team_barrier() const {}
+
+  template<class ValueType>
+  KOKKOS_INLINE_FUNCTION
+  void team_broadcast(const ValueType& , const int& ) const {}
+
+  template< class ValueType, class JoinOp >
+  KOKKOS_INLINE_FUNCTION
+  ValueType team_reduce( const ValueType & value
+                                         , const JoinOp & ) const
+    {
+      return value ;
+    }
+
+  /** \brief  Intra-team exclusive prefix sum with team_rank() ordering
+   *          with intra-team non-deterministic ordering accumulation.
+   *
+   *  The global inter-team accumulation value will, at the end of the
+   *  league's parallel execution, be the scan's total.
+   *  Parallel execution ordering of the league's teams is non-deterministic.
+   *  As such the base value for each team's scan operation is similarly
+   *  non-deterministic.
+   */
+  template< typename Type >
+  KOKKOS_INLINE_FUNCTION Type team_scan( const Type & value , Type * const global_accum ) const
+    {
+      const Type tmp = global_accum ? *global_accum : Type(0) ;
+      if ( global_accum ) { *global_accum += value ; }
+      return tmp ;
+    }
+
+  /** \brief  Intra-team exclusive prefix sum with team_rank() ordering.
+   *
+   *  The highest rank thread can compute the reduction total as
+   *    reduction_total = dev.team_scan( value ) + value ;
+   */
+  template< typename Type >
+  KOKKOS_INLINE_FUNCTION Type team_scan( const Type & ) const
+    { return Type(0); }
+
+#ifdef KOKKOS_HAVE_CXX11
+
+  /** \brief  Executes op(iType i) for each i=0..N-1.
+   *
+   * This functionality requires C++11 support.*/
+  template< typename iType, class Operation>
+  KOKKOS_INLINE_FUNCTION void team_par_for(const iType n, const Operation & op) const {
+    for(int i=0; i<n ; i++) {
+      op(i);
+    }
+  }
+
+#endif
+
+  //----------------------------------------
+  // Execution space specific:
+
+  SerialTeamMember( int arg_league_rank
+                  , int arg_league_size
+                  , int arg_shared_size
+                  );
+};
+
+} // namespace Impl
+
+
+/*
+ * < Kokkos::Serial , WorkArgTag >
+ * < WorkArgTag , Impl::enable_if< Impl::is_same< Kokkos::Serial , Kokkos::DefaultExecutionSpace >::value >::type >
+ *
+ */
+template< class Arg0 , class Arg1 >
+class TeamPolicy< Arg0 , Arg1 , Kokkos::Serial >
+{
+private:
+
+  const int m_league_size ;
+
+public:
+
+  //! Tag this class as a kokkos execution policy
+  typedef TeamPolicy      execution_policy ;
+
+  //! Execution space of this execution policy:
+  typedef Kokkos::Serial  execution_space ;
+
+  typedef typename
+    Impl::if_c< ! Impl::is_same< Kokkos::Serial , Arg0 >::value , Arg0 , Arg1 >::type
+      work_tag ;
+
+  //----------------------------------------
+
+  template< class FunctorType >
+  static
+  int team_size_max( const FunctorType & ) { return 1 ; }
+
+  template< class FunctorType >
+  static
+  int team_size_recommended( const FunctorType & ) { return 1 ; }
+
+  //----------------------------------------
+
+  inline int team_size() const { return 1 ; }
+  inline int league_size() const { return m_league_size ; }
+
+  /** \brief  Specify league size, request team size */
+  TeamPolicy( execution_space & , int league_size_request , int /* team_size_request */  , int vector_length_request = 1 )
+    : m_league_size( league_size_request )
+    { (void) vector_length_request; }
+
+  TeamPolicy( int league_size_request , int /* team_size_request */ , int vector_length_request = 1 )
+    : m_league_size( league_size_request )
+    { (void) vector_length_request; }
+
+  typedef Impl::SerialTeamMember  member_type ;
+};
+
+} /* namespace Kokkos */
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Impl {
+
+template< class FunctorType , class Arg0 , class Arg1 , class Arg2 >
+class ParallelFor< FunctorType , Kokkos::RangePolicy< Arg0 , Arg1 , Arg2 , Kokkos::Serial > >
+{
+private:
+
+  typedef Kokkos::RangePolicy< Arg0 , Arg1 , Arg2 , Kokkos::Serial > Policy ;
+
+public:
+  // work tag is void
+  template< class PType >
+  inline
+  ParallelFor( typename Impl::enable_if<
+                 ( Impl::is_same< PType , Policy >::value &&
+                   Impl::is_same< typename PType::work_tag , void >::value
+                 ), const FunctorType & >::type functor
+             , const PType & policy )
+    {
+      const typename PType::member_type e = policy.end();
+      for ( typename PType::member_type i = policy.begin() ; i < e ; ++i ) {
+        functor( i );
+      }
+    }
+
+  // work tag is non-void
+  template< class PType >
+  inline
+  ParallelFor( typename Impl::enable_if<
+                 ( Impl::is_same< PType , Policy >::value &&
+                   ! Impl::is_same< typename PType::work_tag , void >::value
+                 ), const FunctorType & >::type functor
+             , const PType & policy )
+    {
+      const typename PType::member_type e = policy.end();
+      for ( typename PType::member_type i = policy.begin() ; i < e ; ++i ) {
+        functor( typename PType::work_tag() , i );
+      }
+    }
+};
+
+template< class FunctorType , class Arg0 , class Arg1 , class Arg2 >
+class ParallelReduce< FunctorType , Kokkos::RangePolicy< Arg0 , Arg1 , Arg2 , Kokkos::Serial > >
+{
+public:
+  typedef Kokkos::RangePolicy< Arg0 , Arg1 , Arg2 , Kokkos::Serial > Policy ;
+  typedef typename Policy::work_tag                                  WorkTag ;
+  typedef Kokkos::Impl::FunctorValueTraits< FunctorType , WorkTag >  ValueTraits ;
+  typedef Kokkos::Impl::FunctorValueInit<   FunctorType , WorkTag >  ValueInit ;
+
+  typedef typename ValueTraits::pointer_type    pointer_type ;
+  typedef typename ValueTraits::reference_type  reference_type ;
+
+  // Work tag is void
+  template< class ViewType , class PType >
+  ParallelReduce( typename Impl::enable_if<
+                    ( Impl::is_view< ViewType >::value &&
+                      Impl::is_same< typename ViewType::memory_space , HostSpace >::value &&
+                      Impl::is_same< PType , Policy >::value &&
+                      Impl::is_same< typename PType::work_tag , void >::value
+                    ), const FunctorType & >::type functor
+                , const PType     & policy
+                , const ViewType  & result
+                )
+    {
+      pointer_type result_ptr = result.ptr_on_device();
+
+      if ( ! result_ptr ) {
+        result_ptr = (pointer_type)
+          Kokkos::Serial::scratch_memory_resize( ValueTraits::value_size( functor ) , 0 );
+      }
+
+      reference_type update = ValueInit::init( functor , result_ptr );
+
+      const typename PType::member_type e = policy.end();
+      for ( typename PType::member_type i = policy.begin() ; i < e ; ++i ) {
+        functor( i , update );
+      }
+
+      Kokkos::Impl::FunctorFinal< FunctorType , WorkTag >::final( functor , result_ptr );
+    }
+
+  // Work tag is non-void
+  template< class ViewType , class PType >
+  ParallelReduce( typename Impl::enable_if<
+                    ( Impl::is_view< ViewType >::value &&
+                      Impl::is_same< typename ViewType::memory_space , HostSpace >::value &&
+                      Impl::is_same< PType , Policy >::value &&
+                      ! Impl::is_same< typename PType::work_tag , void >::value
+                    ), const FunctorType & >::type functor
+                , const PType     & policy
+                , const ViewType  & result
+                )
+    {
+      pointer_type result_ptr = result.ptr_on_device();
+
+      if ( ! result_ptr ) {
+        result_ptr = (pointer_type)
+          Kokkos::Serial::scratch_memory_resize( ValueTraits::value_size( functor ) , 0 );
+      }
+
+      typename ValueTraits::reference_type update = ValueInit::init( functor , result_ptr );
+
+      const typename PType::member_type e = policy.end();
+      for ( typename PType::member_type i = policy.begin() ; i < e ; ++i ) {
+        functor( typename PType::work_tag() , i , update );
+      }
+
+      Kokkos::Impl::FunctorFinal< FunctorType , WorkTag >::final( functor , result_ptr );
+    }
+};
+
+template< class FunctorType , class Arg0 , class Arg1 , class Arg2 >
+class ParallelScan< FunctorType , Kokkos::RangePolicy< Arg0 , Arg1 , Arg2 , Kokkos::Serial > >
+{
+private:
+
+  typedef Kokkos::RangePolicy< Arg0 , Arg1 , Arg2 , Kokkos::Serial > Policy ;
+
+  typedef Kokkos::Impl::FunctorValueTraits< FunctorType , typename Policy::work_tag > ValueTraits ;
+  typedef Kokkos::Impl::FunctorValueInit<   FunctorType , typename Policy::work_tag > ValueInit ;
+
+public:
+
+  typedef typename ValueTraits::pointer_type    pointer_type ;
+  typedef typename ValueTraits::reference_type  reference_type ;
+
+  // work tag is void
+  template< class PType >
+  inline
+  ParallelScan( typename Impl::enable_if<
+                 ( Impl::is_same< PType , Policy >::value &&
+                   Impl::is_same< typename PType::work_tag , void >::value
+                 ), const FunctorType & >::type functor
+             , const PType & policy )
+    {
+      pointer_type result_ptr = (pointer_type)
+        Kokkos::Serial::scratch_memory_resize( ValueTraits::value_size( functor ) , 0 );
+
+      reference_type update = ValueInit::init( functor , result_ptr );
+
+      const typename PType::member_type e = policy.end();
+      for ( typename PType::member_type i = policy.begin() ; i < e ; ++i ) {
+        functor( i , update , true );
+      }
+
+      Kokkos::Impl::FunctorFinal<  FunctorType , typename Policy::work_tag >::final( functor , result_ptr );
+    }
+
+  // work tag is non-void
+  template< class PType >
+  inline
+  ParallelScan( typename Impl::enable_if<
+                 ( Impl::is_same< PType , Policy >::value &&
+                   ! Impl::is_same< typename PType::work_tag , void >::value
+                 ), const FunctorType & >::type functor
+             , const PType & policy )
+    {
+      pointer_type result_ptr = (pointer_type)
+        Kokkos::Serial::scratch_memory_resize( ValueTraits::value_size( functor ) , 0 );
+
+      reference_type update = ValueInit::init( functor , result_ptr );
+
+      const typename PType::member_type e = policy.end();
+      for ( typename PType::member_type i = policy.begin() ; i < e ; ++i ) {
+        functor( typename PType::work_tag() , i , update , true );
+      }
+
+      Kokkos::Impl::FunctorFinal<  FunctorType , typename Policy::work_tag >::final( functor , result_ptr );
+    }
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Impl {
+
+template< class FunctorType , class Arg0 , class Arg1 >
+class ParallelFor< FunctorType , Kokkos::TeamPolicy< Arg0 , Arg1 , Kokkos::Serial > >
+{
+private:
+
+  typedef Kokkos::TeamPolicy< Arg0 , Arg1 , Kokkos::Serial > Policy ;
+
+  template< class TagType >
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void driver( typename Impl::enable_if< Impl::is_same< TagType , void >::value ,
+                 const FunctorType & >::type functor
+             , const typename Policy::member_type & member )
+    { functor( member ); }
+
+  template< class TagType >
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void driver( typename Impl::enable_if< ! Impl::is_same< TagType , void >::value ,
+                 const FunctorType & >::type functor
+             , const typename Policy::member_type & member )
+    { functor( TagType() , member ); }
+
+public:
+
+  ParallelFor( const FunctorType & functor
+             , const Policy      & policy )
+    {
+      const int shared_size = FunctorTeamShmemSize< FunctorType >::value( functor , policy.team_size() );
+
+      Kokkos::Serial::scratch_memory_resize( 0 , shared_size );
+
+      for ( int ileague = 0 ; ileague < policy.league_size() ; ++ileague ) {
+        ParallelFor::template driver< typename Policy::work_tag >
+          ( functor , typename Policy::member_type(ileague,policy.league_size(),shared_size) );
+        // functor( typename Policy::member_type(ileague,policy.league_size(),shared_size) );
+      }
+    }
+};
+
+template< class FunctorType , class Arg0 , class Arg1 >
+class ParallelReduce< FunctorType , Kokkos::TeamPolicy< Arg0 , Arg1 , Kokkos::Serial > >
+{
+private:
+
+  typedef Kokkos::TeamPolicy< Arg0 , Arg1 , Kokkos::Serial > Policy ;
+  typedef Kokkos::Impl::FunctorValueTraits< FunctorType , typename Policy::work_tag >  ValueTraits ;
+  typedef Kokkos::Impl::FunctorValueInit<   FunctorType , typename Policy::work_tag >  ValueInit ;
+
+public:
+
+  typedef typename ValueTraits::pointer_type    pointer_type ;
+  typedef typename ValueTraits::reference_type  reference_type ;
+
+private:
+
+  template< class TagType >
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void driver( typename Impl::enable_if< Impl::is_same< TagType , void >::value ,
+                 const FunctorType & >::type functor
+             , const typename Policy::member_type  & member
+             ,       reference_type                  update )
+    { functor( member , update ); }
+
+  template< class TagType >
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void driver( typename Impl::enable_if< ! Impl::is_same< TagType , void >::value ,
+                 const FunctorType & >::type functor
+             , const typename Policy::member_type  & member
+             ,       reference_type                  update )
+    { functor( TagType() , member , update ); }
+
+public:
+
+  template< class ViewType >
+  ParallelReduce( const FunctorType  & functor
+                , const Policy       & policy
+                , const ViewType     & result
+                )
+    {
+      const int reduce_size = ValueTraits::value_size( functor );
+      const int shared_size = FunctorTeamShmemSize< FunctorType >::value( functor , policy.team_size() );
+      void * const scratch_reduce = Kokkos::Serial::scratch_memory_resize( reduce_size , shared_size );
+
+      const pointer_type result_ptr =
+        result.ptr_on_device() ? result.ptr_on_device()
+                               : (pointer_type) scratch_reduce ;
+
+      reference_type update = ValueInit::init( functor , result_ptr );
+
+      for ( int ileague = 0 ; ileague < policy.league_size() ; ++ileague ) {
+        ParallelReduce::template driver< typename Policy::work_tag >
+          ( functor , typename Policy::member_type(ileague,policy.league_size(),shared_size) , update );
+      }
+
+      Kokkos::Impl::FunctorFinal< FunctorType , typename Policy::work_tag >::final( functor , result_ptr );
+    }
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+#ifdef KOKKOS_HAVE_CXX11
+
+namespace Kokkos {
+
+namespace Impl {
+  template<typename iType>
+  struct TeamThreadLoopBoundariesStruct<iType,SerialTeamMember> {
+    typedef iType index_type;
+    enum {start = 0};
+    const iType end;
+    enum {increment = 1};
+    const SerialTeamMember& thread;
+
+    KOKKOS_INLINE_FUNCTION
+    TeamThreadLoopBoundariesStruct (const SerialTeamMember& thread_, const iType& count):
+      end(count),
+      thread(thread_)
+    {}
+  };
+
+  template<typename iType>
+  struct ThreadVectorLoopBoundariesStruct<iType,SerialTeamMember> {
+    typedef iType index_type;
+    enum {start = 0};
+    const iType end;
+    enum {increment = 1};
+
+    KOKKOS_INLINE_FUNCTION
+    ThreadVectorLoopBoundariesStruct (const SerialTeamMember& thread, const iType& count):
+      end( count )
+    {}
+  };
+} // namespace Impl
+
+template<typename iType>
+KOKKOS_INLINE_FUNCTION
+Impl::TeamThreadLoopBoundariesStruct<iType,Impl::SerialTeamMember>
+  TeamThreadLoop(const Impl::SerialTeamMember& thread, const iType& count) {
+  return Impl::TeamThreadLoopBoundariesStruct<iType,Impl::SerialTeamMember>(thread,count);
+}
+
+template<typename iType>
+KOKKOS_INLINE_FUNCTION
+Impl::ThreadVectorLoopBoundariesStruct<iType,Impl::SerialTeamMember >
+  ThreadVectorLoop(const Impl::SerialTeamMember& thread, const iType& count) {
+  return Impl::ThreadVectorLoopBoundariesStruct<iType,Impl::SerialTeamMember >(thread,count);
+}
+
+KOKKOS_INLINE_FUNCTION
+Impl::ThreadSingleStruct<Impl::SerialTeamMember> PerTeam(const Impl::SerialTeamMember& thread) {
+  return Impl::ThreadSingleStruct<Impl::SerialTeamMember>(thread);
+}
+
+KOKKOS_INLINE_FUNCTION
+Impl::VectorSingleStruct<Impl::SerialTeamMember> PerThread(const Impl::SerialTeamMember& thread) {
+  return Impl::VectorSingleStruct<Impl::SerialTeamMember>(thread);
+}
+
+} // namespace Kokkos
+
+namespace Kokkos {
+
+  /** \brief  Inter-thread parallel_for. Executes lambda(iType i) for each i=0..N-1.
+   *
+   * The range i=0..N-1 is mapped to all threads of the the calling thread team.
+   * This functionality requires C++11 support.*/
+template<typename iType, class Lambda>
+KOKKOS_INLINE_FUNCTION
+void parallel_for(const Impl::TeamThreadLoopBoundariesStruct<iType,Impl::SerialTeamMember>& loop_boundaries, const Lambda& lambda) {
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment)
+    lambda(i);
+}
+
+/** \brief  Inter-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all threads of the the calling thread team and a summation of
+ * val is performed and put into result. This functionality requires C++11 support.*/
+template< typename iType, class Lambda, typename ValueType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce(const Impl::TeamThreadLoopBoundariesStruct<iType,Impl::SerialTeamMember>& loop_boundaries,
+                     const Lambda & lambda, ValueType& result) {
+
+  result = ValueType();
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    ValueType tmp = ValueType();
+    lambda(i,tmp);
+    result+=tmp;
+  }
+
+  result = loop_boundaries.thread.team_reduce(result,Impl::JoinAdd<ValueType>());
+}
+
+/** \brief  Intra-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a reduction of
+ * val is performed using JoinType(ValueType& val, const ValueType& update) and put into init_result.
+ * The input value of init_result is used as initializer for temporary variables of ValueType. Therefore
+ * the input value should be the neutral element with respect to the join operation (e.g. '0 for +-' or
+ * '1 for *'). This functionality requires C++11 support.*/
+template< typename iType, class Lambda, typename ValueType, class JoinType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce(const Impl::TeamThreadLoopBoundariesStruct<iType,Impl::SerialTeamMember>& loop_boundaries,
+                     const Lambda & lambda, const JoinType& join, ValueType& init_result) {
+
+  ValueType result = init_result;
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    ValueType tmp = ValueType();
+    lambda(i,tmp);
+    join(result,tmp);
+  }
+
+  init_result = loop_boundaries.thread.team_reduce(result,Impl::JoinLambdaAdapter<ValueType,JoinType>(join));
+}
+
+} //namespace Kokkos
+
+namespace Kokkos {
+/** \brief  Intra-thread vector parallel_for. Executes lambda(iType i) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes of the the calling thread.
+ * This functionality requires C++11 support.*/
+template<typename iType, class Lambda>
+KOKKOS_INLINE_FUNCTION
+void parallel_for(const Impl::ThreadVectorLoopBoundariesStruct<iType,Impl::SerialTeamMember >&
+    loop_boundaries, const Lambda& lambda) {
+  #ifdef KOKKOS_HAVE_PRAGMA_IVDEP
+  #pragma ivdep
+  #endif
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment)
+    lambda(i);
+}
+
+/** \brief  Intra-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a summation of
+ * val is performed and put into result. This functionality requires C++11 support.*/
+template< typename iType, class Lambda, typename ValueType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce(const Impl::ThreadVectorLoopBoundariesStruct<iType,Impl::SerialTeamMember >&
+      loop_boundaries, const Lambda & lambda, ValueType& result) {
+  result = ValueType();
+#ifdef KOKKOS_HAVE_PRAGMA_IVDEP
+#pragma ivdep
+#endif
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    ValueType tmp = ValueType();
+    lambda(i,tmp);
+    result+=tmp;
+  }
+}
+
+/** \brief  Intra-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a reduction of
+ * val is performed using JoinType(ValueType& val, const ValueType& update) and put into init_result.
+ * The input value of init_result is used as initializer for temporary variables of ValueType. Therefore
+ * the input value should be the neutral element with respect to the join operation (e.g. '0 for +-' or
+ * '1 for *'). This functionality requires C++11 support.*/
+template< typename iType, class Lambda, typename ValueType, class JoinType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce(const Impl::ThreadVectorLoopBoundariesStruct<iType,Impl::SerialTeamMember >&
+      loop_boundaries, const Lambda & lambda, const JoinType& join, ValueType& init_result) {
+
+  ValueType result = init_result;
+#ifdef KOKKOS_HAVE_PRAGMA_IVDEP
+#pragma ivdep
+#endif
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    ValueType tmp = ValueType();
+    lambda(i,tmp);
+    join(result,tmp);
+  }
+  init_result = result;
+}
+
+/** \brief  Intra-thread vector parallel exclusive prefix sum. Executes lambda(iType i, ValueType & val, bool final)
+ *          for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes in the thread and a scan operation is performed.
+ * Depending on the target execution space the operator might be called twice: once with final=false
+ * and once with final=true. When final==true val contains the prefix sum value. The contribution of this
+ * "i" needs to be added to val no matter whether final==true or not. In a serial execution
+ * (i.e. team_size==1) the operator is only called once with final==true. Scan_val will be set
+ * to the final sum value over all vector lanes.
+ * This functionality requires C++11 support.*/
+template< typename iType, class FunctorType >
+KOKKOS_INLINE_FUNCTION
+void parallel_scan(const Impl::ThreadVectorLoopBoundariesStruct<iType,Impl::SerialTeamMember >&
+      loop_boundaries, const FunctorType & lambda) {
+
+  typedef Kokkos::Impl::FunctorValueTraits< FunctorType , void > ValueTraits ;
+  typedef typename ValueTraits::value_type value_type ;
+
+  value_type scan_val = value_type();
+
+#ifdef KOKKOS_HAVE_PRAGMA_IVDEP
+#pragma ivdep
+#endif
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    lambda(i,scan_val,true);
+  }
+}
+
+} // namespace Kokkos
+
+namespace Kokkos {
+
+template<class FunctorType>
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::VectorSingleStruct<Impl::SerialTeamMember>& , const FunctorType& lambda) {
+  lambda();
+}
+
+template<class FunctorType>
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::ThreadSingleStruct<Impl::SerialTeamMember>& , const FunctorType& lambda) {
+  lambda();
+}
+
+template<class FunctorType, class ValueType>
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::VectorSingleStruct<Impl::SerialTeamMember>& , const FunctorType& lambda, ValueType& val) {
+  lambda(val);
+}
+
+template<class FunctorType, class ValueType>
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::ThreadSingleStruct<Impl::SerialTeamMember>& , const FunctorType& lambda, ValueType& val) {
+  lambda(val);
+}
+}
+#endif // KOKKOS_HAVE_CXX11
+
+#endif // defined( KOKKOS_HAVE_SERIAL )
+#endif /* #define KOKKOS_SERIAL_HPP */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
diff --git a/lib/kokkos/core/src/Kokkos_TaskPolicy.hpp b/lib/kokkos/core/src/Kokkos_TaskPolicy.hpp
new file mode 100755
index 0000000000..27139107dc
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_TaskPolicy.hpp
@@ -0,0 +1,467 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+// Experimental unified task-data parallel manycore LDRD
+
+#ifndef KOKKOS_TASKPOLICY_HPP
+#define KOKKOS_TASKPOLICY_HPP
+
+#include <Kokkos_Core_fwd.hpp>
+#include <impl/Kokkos_Traits.hpp>
+#include <impl/Kokkos_Tags.hpp>
+#include <impl/Kokkos_StaticAssert.hpp>
+
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+struct FutureValueTypeIsVoidError {};
+
+template < class ExecSpace , class ResultType , class FunctorType >
+class TaskMember ;
+
+template< class ExecPolicy , class ResultType , class FunctorType >
+class TaskForEach ;
+
+template< class ExecPolicy , class ResultType , class FunctorType >
+class TaskReduce ;
+
+template< class ExecPolicy , class ResultType , class FunctorType >
+struct TaskScan ;
+
+} /* namespace Impl */
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+/**\brief  States of a task */
+enum TaskState
+  { TASK_STATE_NULL         = 0  ///<  Does not exist
+  , TASK_STATE_CONSTRUCTING = 1  ///<  Is under construction
+  , TASK_STATE_WAITING      = 2  ///<  Is waiting for execution
+  , TASK_STATE_EXECUTING    = 4  ///<  Is executing
+  , TASK_STATE_COMPLETE     = 8  ///<  Execution is complete
+  };
+
+template< class Arg1 = void , class Arg2 = void >
+class FutureArray ;
+
+/**
+ *
+ *  Future< space >  // value_type == void
+ *  Future< value >  // space == Default
+ *  Future< value , space >
+ *
+ */
+template< class Arg1 = void , class Arg2 = void >
+class Future {
+private:
+
+  template< class , class , class > friend class Impl::TaskMember ;
+  template< class > friend class TaskPolicy ;
+  template< class , class > friend class Future ;
+  template< class , class > friend class FutureArray ;
+
+  // Argument #2, if not void, must be the space.
+  enum { Arg1_is_space  = Impl::is_execution_space< Arg1 >::value };
+  enum { Arg2_is_space  = Impl::is_execution_space< Arg2 >::value };
+  enum { Arg2_is_void   = Impl::is_same< Arg2 , void >::value };
+
+  struct ErrorNoExecutionSpace {};
+
+  enum { Opt1  =   Arg1_is_space && Arg2_is_void
+       , Opt2  = ! Arg1_is_space && Arg2_is_void
+       , Opt3  = ! Arg1_is_space && Arg2_is_space
+       , OptOK = Impl::StaticAssert< Opt1 || Opt2 || Opt3 , ErrorNoExecutionSpace >::value
+       };
+
+  typedef typename
+    Impl::if_c< Opt2 || Opt3 , Arg1 , void >::type
+      ValueType ;
+
+  typedef typename
+    Impl::if_c< Opt1 , Arg1 , typename
+    Impl::if_c< Opt2 , Kokkos::DefaultExecutionSpace , typename
+    Impl::if_c< Opt3 , Arg2 , void
+    >::type >::type >::type
+      ExecutionSpace ;
+
+  typedef Impl::TaskMember< ExecutionSpace , void , void >       TaskRoot ;
+  typedef Impl::TaskMember< ExecutionSpace , ValueType , void >  TaskValue ;
+
+  TaskRoot * m_task ;
+
+public:
+
+  typedef ValueType       value_type;
+  typedef ExecutionSpace  execution_space ;
+
+  //----------------------------------------
+
+  KOKKOS_INLINE_FUNCTION
+  TaskState get_task_state() const
+    { return 0 != m_task ? m_task->get_state() : TASK_STATE_NULL ; }
+
+  //----------------------------------------
+
+  explicit
+  Future( TaskRoot * task )
+    : m_task(0)
+    { TaskRoot::assign( & m_task , TaskRoot::template verify_type< value_type >( task ) ); }
+
+  //----------------------------------------
+
+  KOKKOS_INLINE_FUNCTION
+  ~Future() { TaskRoot::assign( & m_task , 0 , true /* no_throw */ ); }
+
+  //----------------------------------------
+
+  KOKKOS_INLINE_FUNCTION
+  Future() : m_task(0) {}
+
+  KOKKOS_INLINE_FUNCTION
+  Future( const Future & rhs )
+    : m_task(0)
+    { TaskRoot::assign( & m_task , rhs.m_task ); }
+
+  KOKKOS_INLINE_FUNCTION
+  Future & operator = ( const Future & rhs )
+    { TaskRoot::assign( & m_task , rhs.m_task ); return *this ; }
+
+  //----------------------------------------
+
+  template< class A1 , class A2 >
+  KOKKOS_INLINE_FUNCTION
+  Future( const Future<A1,A2> & rhs )
+    : m_task(0)
+    { TaskRoot::assign( & m_task , TaskRoot::template verify_type< value_type >( rhs.m_task ) ); }
+
+  template< class A1 , class A2 >
+  KOKKOS_INLINE_FUNCTION
+  Future & operator = ( const Future<A1,A2> & rhs )
+    { TaskRoot::assign( & m_task , TaskRoot::template verify_type< value_type >( rhs.m_task ) ); return *this ; }
+
+  //----------------------------------------
+
+  typedef typename TaskValue::get_result_type get_result_type ;
+
+  KOKKOS_INLINE_FUNCTION
+  get_result_type get() const
+    { return static_cast<TaskValue*>( m_task )->get(); }
+};
+
+namespace Impl {
+
+template< class T >
+struct is_future : public Kokkos::Impl::bool_< false > {};
+
+template< class Arg0 , class Arg1 >
+struct is_future< Kokkos::Future<Arg0,Arg1> > : public Kokkos::Impl::bool_< true > {};
+
+} /* namespace Impl */
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+template< class Arg1 , class Arg2 >
+class FutureArray {
+private:
+
+  typedef Future<Arg1,Arg2> future_type ;
+
+  typedef typename future_type::execution_space  ExecutionSpace ;
+  typedef typename ExecutionSpace::memory_space  MemorySpace ;
+
+  typedef Impl::TaskMember< ExecutionSpace , void , void >  TaskRoot ;
+
+  future_type * m_future ;
+
+  //----------------------------------------
+
+public:
+
+  typedef ExecutionSpace  execution_space ;
+  typedef future_type     value_type ;
+
+  //----------------------------------------
+
+  KOKKOS_INLINE_FUNCTION
+  size_t size() const
+    { return m_future ? reinterpret_cast<size_t>(m_future->m_task) : size_t(0) ; }
+
+  KOKKOS_INLINE_FUNCTION
+  value_type & operator[]( const int i ) const
+    { return m_future[i+1]; }
+
+  //----------------------------------------
+
+  KOKKOS_INLINE_FUNCTION
+  ~FutureArray()
+    {
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+      if ( m_future ) {
+        const size_t n = size();
+        for ( size_t i = 1 ; i <= n ; ++i ) {
+          TaskRoot::assign( & m_future[i].m_task , 0 );
+        }
+        m_future[0].m_task = 0 ;
+        MemorySpace::decrement( m_future );
+      }
+#endif
+    }
+
+  KOKKOS_INLINE_FUNCTION
+  FutureArray() : m_future(0) {}
+
+  inline
+  FutureArray( const size_t n )
+    : m_future(0)
+    {
+      if ( n ) {
+        m_future = (future_type *) MemorySpace::allocate( "FutureArray" , sizeof(future_type) * ( n + 1 ) );
+        for ( size_t i = 0 ; i <= n ; ++i ) m_future[i].m_task = 0 ;
+      }
+    }
+
+  KOKKOS_INLINE_FUNCTION
+  FutureArray( const FutureArray & rhs )
+    : m_future( rhs.m_future )
+    {
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+      MemorySpace::increment( m_future );
+#endif
+    }
+
+  KOKKOS_INLINE_FUNCTION
+  FutureArray & operator = ( const FutureArray & rhs )
+    {
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+      MemorySpace::decrement( m_future );
+      MemorySpace::increment( rhs.m_future );
+#endif
+      m_future = rhs.m_future ;
+      return *this ;
+    }
+};
+
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+/** \brief  If the argument is an execution space then a serial task in that space */
+template< class Arg0 = Kokkos::DefaultExecutionSpace >
+class TaskPolicy {
+public:
+
+  typedef typename Arg0::execution_space  execution_space ;
+
+  //----------------------------------------
+  /** \brief  Create a serial task with storage for dependences.
+   *
+   *  Postcondition: Task is in the 'constructing' state.
+   */
+  template< class FunctorType >
+  Future< typename FunctorType::value_type , execution_space >
+  create( const FunctorType & functor
+        , const unsigned      dependence_capacity /* = default */ ) const ;
+
+  /** \brief  Create a foreach task with storage for dependences. */
+  template< class ExecPolicy , class FunctorType >
+  Future< typename FunctorType::value_type , execution_space >
+  create_foreach( const ExecPolicy  & policy
+                , const FunctorType & functor
+                , const unsigned      dependence_capacity /* = default */ ) const ;
+
+  /** \brief  Create a reduce task with storage for dependences. */
+  template< class ExecPolicy , class FunctorType >
+  Future< typename FunctorType::value_type , execution_space >
+  create_reduce( const ExecPolicy  & policy
+               , const FunctorType & functor
+               , const unsigned      dependence_capacity /* = default */ ) const ;
+
+  /** \brief  Create a scan task with storage for dependences. */
+  template< class ExecPolicy , class FunctorType >
+  Future< typename FunctorType::value_type , execution_space >
+  create_scan( const ExecPolicy  & policy
+             , const FunctorType & functor
+             , const unsigned      dependence_capacity /* = default */ ) const ;
+
+  /** \brief  Set dependence that 'after' cannot start execution
+   *          until 'before' has completed.
+   *
+   *  Precondition: The 'after' task must be in then 'Constructing' state.
+   */
+  template< class TA , class TB >
+  void set_dependence( const Future<TA,execution_space> & after
+                     , const Future<TB,execution_space> & before ) const ;
+
+  /** \brief  Spawn a task in the 'Constructing' state
+   *
+   *  Precondition:  Task is in the 'constructing' state.
+   *  Postcondition: Task is waiting, executing, or complete.
+   */
+  template< class T >
+  const Future<T,execution_space> &
+  spawn( const Future<T,execution_space> & ) const ;
+
+  //----------------------------------------
+  /** \brief  Query dependence of an executing task */
+
+  template< class FunctorType >
+  Future< execution_space >
+  get_dependence( FunctorType * , const int ) const ;
+
+  //----------------------------------------
+  /** \brief  Clear current dependences of an executing task
+   *          in preparation for setting new dependences and
+   *          respawning.
+   *
+   * Precondition: The functor must be a task in the executing state.
+   */
+  template< class FunctorType >
+  void clear_dependence( FunctorType * ) const ;
+
+  /** \brief  Set dependence that 'after' cannot start execution
+   *          until 'before' has completed.
+   *
+   *  The 'after' functor must be in the executing state
+   */
+  template< class FunctorType , class TB >
+  void set_dependence( FunctorType * after
+                     , const Future<TB,execution_space> & before ) const ;
+
+  /** \brief  Respawn (reschedule) an executing task to be called again
+   *          after all dependences have completed.
+   */
+  template< class FunctorType >
+  void respawn( FunctorType * ) const ;
+};
+
+//----------------------------------------------------------------------------
+/** \brief  Create and spawn a single-thread task */
+template< class ExecSpace , class FunctorType >
+inline
+Future< typename FunctorType::value_type , ExecSpace >
+spawn( TaskPolicy<ExecSpace> & policy , const FunctorType & functor )
+{ return policy.spawn( policy.create( functor ) ); }
+
+/** \brief  Create and spawn a single-thread task with dependences */
+template< class ExecSpace , class FunctorType , class Arg0 , class Arg1 >
+inline
+Future< typename FunctorType::value_type , ExecSpace >
+spawn( TaskPolicy<ExecSpace>   & policy
+     , const FunctorType       & functor
+     , const Future<Arg0,Arg1> & before_0
+     , const Future<Arg0,Arg1> & before_1 )
+{
+  Future< typename FunctorType::value_type , ExecSpace > f ;
+  f = policy.create( functor , 2 );
+  policy.add_dependence( f , before_0 );
+  policy.add_dependence( f , before_1 );
+  policy.spawn( f );
+  return f ;
+}
+
+//----------------------------------------------------------------------------
+/** \brief  Create and spawn a parallel_for task */
+template< class ExecSpace , class ParallelPolicyType , class FunctorType >
+inline
+Future< typename FunctorType::value_type , ExecSpace >
+spawn_foreach( TaskPolicy<ExecSpace>     & task_policy
+             , const ParallelPolicyType  & parallel_policy
+             , const FunctorType         & functor )
+{ return task_policy.spawn( task_policy.create_foreach( parallel_policy , functor ) ); }
+
+/** \brief  Create and spawn a parallel_reduce task */
+template< class ExecSpace , class ParallelPolicyType , class FunctorType >
+inline
+Future< typename FunctorType::value_type , ExecSpace >
+spawn_reduce( TaskPolicy<ExecSpace>     & task_policy
+            , const ParallelPolicyType  & parallel_policy
+            , const FunctorType         & functor )
+{ return task_policy.spawn( task_policy.create_reduce( parallel_policy , functor ) ); }
+
+//----------------------------------------------------------------------------
+/** \brief  Respawn a task functor with dependences */
+template< class ExecSpace , class FunctorType , class Arg0 , class Arg1 >
+inline
+void respawn( TaskPolicy<ExecSpace>   & policy
+            , FunctorType *             functor
+            , const Future<Arg0,Arg1> & before_0
+            , const Future<Arg0,Arg1> & before_1
+            )
+{
+  policy.clear_dependence( functor );
+  policy.add_dependence( functor , before_0 );
+  policy.add_dependence( functor , before_1 );
+  policy.respawn( functor );
+}
+
+//----------------------------------------------------------------------------
+
+template< class ExecSpace >
+void wait( TaskPolicy< ExecSpace > & );
+
+template< class A0 , class A1 >
+inline
+void wait( const Future<A0,A1> & future )
+{
+  wait( Future< void , typename Future<A0,A1>::execution_space >( future ) );
+}
+
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #define KOKKOS_TASKPOLICY_HPP */
+
diff --git a/lib/kokkos/core/src/Kokkos_Threads.hpp b/lib/kokkos/core/src/Kokkos_Threads.hpp
new file mode 100755
index 0000000000..3d6a64c4b7
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_Threads.hpp
@@ -0,0 +1,214 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_THREADS_HPP
+#define KOKKOS_THREADS_HPP
+
+#include <Kokkos_Core_fwd.hpp>
+
+#if defined( KOKKOS_HAVE_PTHREAD )
+
+#include <cstddef>
+#include <iosfwd>
+#include <Kokkos_HostSpace.hpp>
+#include <Kokkos_ScratchSpace.hpp>
+#include <Kokkos_Layout.hpp>
+#include <Kokkos_MemoryTraits.hpp>
+#include <impl/Kokkos_Tags.hpp>
+
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Impl {
+class ThreadsExec ;
+} // namespace Impl
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+
+/** \brief  Execution space for a pool of Pthreads or C11 threads on a CPU. */
+class Threads {
+public:
+  //! \name Type declarations that all Kokkos devices must provide.
+  //@{
+  //! Tag this class as a kokkos execution space
+  typedef Threads                  execution_space ;
+  typedef Kokkos::HostSpace        memory_space ;
+  typedef Kokkos::LayoutRight      array_layout ;
+  typedef memory_space::size_type  size_type ;
+
+  typedef ScratchMemorySpace< Threads >  scratch_memory_space ;
+
+  //! For backward compatibility
+  typedef Threads                  device_type ;
+
+  //@}
+  /*------------------------------------------------------------------------*/
+  //! \name Static functions that all Kokkos devices must implement.
+  //@{
+
+  /// \brief True if and only if this method is being called in a
+  ///   thread-parallel function.
+  static int in_parallel();
+
+  /** \brief  Set the device in a "sleep" state.
+   *
+   * This function sets the device in a "sleep" state in which it is
+   * not ready for work.  This may consume less resources than if the
+   * device were in an "awake" state, but it may also take time to
+   * bring the device from a sleep state to be ready for work.
+   *
+   * \return True if the device is in the "sleep" state, else false if
+   *   the device is actively working and could not enter the "sleep"
+   *   state.
+   */
+  static bool sleep();
+
+  /// \brief Wake the device from the 'sleep' state so it is ready for work.
+  ///
+  /// \return True if the device is in the "ready" state, else "false"
+  ///  if the device is actively working (which also means that it's
+  ///  awake).
+  static bool wake();
+
+  /// \brief Wait until all dispatched functors complete.
+  ///
+  /// The parallel_for or parallel_reduce dispatch of a functor may
+  /// return asynchronously, before the functor completes.  This
+  /// method does not return until all dispatched functors on this
+  /// device have completed.
+  static void fence();
+
+  /// \brief Free any resources being consumed by the device.
+  ///
+  /// For the Threads device, this terminates spawned worker threads.
+  static void finalize();
+
+  /// \brief Print configuration information to the given output stream.
+  static void print_configuration( std::ostream & , const bool detail = false );
+
+  //@}
+  /*------------------------------------------------------------------------*/
+  /*------------------------------------------------------------------------*/
+  //! \name Space-specific functions
+  //@{
+
+  /** \brief Initialize the device in the "ready to work" state.
+   *
+   *  The device is initialized in a "ready to work" or "awake" state.
+   *  This state reduces latency and thus improves performance when
+   *  dispatching work.  However, the "awake" state consumes resources
+   *  even when no work is being done.  You may call sleep() to put
+   *  the device in a "sleeping" state that does not consume as many
+   *  resources, but it will take time (latency) to awaken the device
+   *  again (via the wake()) method so that it is ready for work.
+   *
+   *  Teams of threads are distributed as evenly as possible across
+   *  the requested number of numa regions and cores per numa region.
+   *  A team will not be split across a numa region.
+   *
+   *  If the 'use_' arguments are not supplied the hwloc is queried
+   *  to use all available cores.
+   */
+  static void initialize( unsigned threads_count = 1 ,
+                          unsigned use_numa_count = 0 ,
+                          unsigned use_cores_per_numa = 0 ,
+                          bool allow_asynchronous_threadpool = false );
+
+  static int is_initialized();
+
+  static Threads & instance( int = 0 );
+
+  //----------------------------------------
+
+  static int thread_pool_size( int depth = 0 );
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+  static int thread_pool_rank();
+#else
+  KOKKOS_INLINE_FUNCTION static int thread_pool_rank() { return 0 ; }
+#endif
+
+  inline static unsigned max_hardware_threads() { return thread_pool_size(0); }
+  KOKKOS_INLINE_FUNCTION static unsigned hardware_thread_id() { return thread_pool_rank(); }
+
+  //@}
+  //----------------------------------------
+};
+
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Impl {
+
+template<>
+struct VerifyExecutionCanAccessMemorySpace
+  < Kokkos::Threads::memory_space
+  , Kokkos::Threads::scratch_memory_space
+  >
+{
+  enum { value = true };
+  inline static void verify( void ) { }
+  inline static void verify( const void * ) { }
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+
+#include <Kokkos_ExecPolicy.hpp>
+#include <Kokkos_Parallel.hpp>
+#include <Threads/Kokkos_ThreadsExec.hpp>
+#include <Threads/Kokkos_Threads_Parallel.hpp>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #if defined( KOKKOS_HAVE_PTHREAD ) */
+#endif /* #define KOKKOS_THREADS_HPP */
+
+
diff --git a/lib/kokkos/core/src/Kokkos_Vectorization.hpp b/lib/kokkos/core/src/Kokkos_Vectorization.hpp
new file mode 100755
index 0000000000..8a91f25298
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_Vectorization.hpp
@@ -0,0 +1,100 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+/// \file Kokkos_Vectorization.hpp
+/// \brief Declaration and definition of Kokkos::Vectorization interface.
+#ifndef KOKKOS_VECTORIZATION_HPP
+#define KOKKOS_VECTORIZATION_HPP
+
+#include <Kokkos_Core_fwd.hpp>
+#include <Kokkos_ExecPolicy.hpp>
+
+namespace Kokkos {
+template<class Space, int N>
+struct Vectorization {
+  typedef Kokkos::TeamPolicy< Space >        team_policy ;
+  typedef typename team_policy::member_type  team_member ;
+
+  enum {increment = 1};
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  static int begin() { return 0;}
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  static int thread_rank(const team_member &dev) {
+    return dev.team_rank();
+  }
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  static int team_rank(const team_member &dev) {
+    return dev.team_rank()/increment;
+  }
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  static int team_size(const team_member &dev) {
+    return dev.team_size()/increment;
+  }
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  static int global_thread_rank(const team_member &dev) {
+    return (dev.league_rank()*dev.team_size()+dev.team_rank());
+  }
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  static bool is_lane_0(const team_member &dev) {
+    return true;
+  }
+
+  template<class Scalar>
+  KOKKOS_FORCEINLINE_FUNCTION
+  static Scalar reduce(const Scalar& val) {
+    return val;
+  }
+};
+}
+
+#if defined( KOKKOS_HAVE_CUDA )
+#include <Cuda/Kokkos_Cuda_Vectorization.hpp>
+#endif
+
+#endif
diff --git a/lib/kokkos/core/src/Kokkos_View.hpp b/lib/kokkos/core/src/Kokkos_View.hpp
new file mode 100755
index 0000000000..c215214bff
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_View.hpp
@@ -0,0 +1,1863 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_VIEW_HPP
+#define KOKKOS_VIEW_HPP
+
+#include <string>
+#include <Kokkos_Core_fwd.hpp>
+#include <Kokkos_HostSpace.hpp>
+#include <Kokkos_MemoryTraits.hpp>
+
+#include <impl/Kokkos_StaticAssert.hpp>
+#include <impl/Kokkos_Traits.hpp>
+#include <impl/Kokkos_Shape.hpp>
+#include <impl/Kokkos_AnalyzeShape.hpp>
+#include <impl/Kokkos_ViewOffset.hpp>
+#include <impl/Kokkos_ViewSupport.hpp>
+#include <impl/Kokkos_Tags.hpp>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+/** \brief  View specialization mapping of view traits to a specialization tag */
+template< class ValueType ,
+          class ArraySpecialize ,
+          class ArrayLayout ,
+          class MemorySpace ,
+          class MemoryTraits >
+struct ViewSpecialize ;
+
+/** \brief  Defines the type of a subview given a source view type
+ *          and subview argument types.
+ */
+template< class SrcViewType
+        , class Arg0Type
+        , class Arg1Type
+        , class Arg2Type
+        , class Arg3Type
+        , class Arg4Type
+        , class Arg5Type
+        , class Arg6Type
+        , class Arg7Type
+        >
+struct ViewSubview /* { typedef ... type ; } */ ;
+
+template< class DstViewSpecialize ,
+          class SrcViewSpecialize = void ,
+          class Enable = void >
+struct ViewAssignment ;
+
+template< class DstMemorySpace , class SrcMemorySpace >
+struct DeepCopy ;
+
+} /* namespace Impl */
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+/** \class ViewTraits
+ *  \brief Traits class for accessing attributes of a View.
+ *
+ * This is an implementation detail of View.  It is only of interest
+ * to developers implementing a new specialization of View.
+ *
+ * Template argument permutations:
+ *   - View< DataType , void         , void         , void >
+ *   - View< DataType , Space        , void         , void >
+ *   - View< DataType , Space        , MemoryTraits , void >
+ *   - View< DataType , Space        , void         , MemoryTraits >
+ *   - View< DataType , ArrayLayout  , void         , void >
+ *   - View< DataType , ArrayLayout  , Space        , void >
+ *   - View< DataType , ArrayLayout  , MemoryTraits , void   >
+ *   - View< DataType , ArrayLayout  , Space        , MemoryTraits >
+ *   - View< DataType , MemoryTraits , void         , void  >
+ */
+
+template< class DataType ,
+          class Arg1 = void ,
+          class Arg2 = void ,
+          class Arg3 = void >
+class ViewTraits {
+private:
+
+  // Layout, Space, and MemoryTraits are optional
+  // but need to appear in that order. That means Layout
+  // can only be Arg1, Space can be Arg1 or Arg2, and
+  // MemoryTraits can be Arg1, Arg2 or Arg3
+
+  enum { Arg1IsLayout = Impl::is_array_layout<Arg1>::value };
+
+  enum { Arg1IsSpace = Impl::is_space<Arg1>::value };
+  enum { Arg2IsSpace = Impl::is_space<Arg2>::value };
+
+  enum { Arg1IsMemoryTraits = Impl::is_memory_traits<Arg1>::value };
+  enum { Arg2IsMemoryTraits = Impl::is_memory_traits<Arg2>::value };
+  enum { Arg3IsMemoryTraits = Impl::is_memory_traits<Arg3>::value };
+
+  enum { Arg1IsVoid = Impl::is_same< Arg1 , void >::value };
+  enum { Arg2IsVoid = Impl::is_same< Arg2 , void >::value };
+  enum { Arg3IsVoid = Impl::is_same< Arg3 , void >::value };
+
+  // Arg1 is Layout, Space, MemoryTraits, or void
+  typedef typename
+    Impl::StaticAssert<
+      ( 1 == Arg1IsLayout + Arg1IsSpace + Arg1IsMemoryTraits + Arg1IsVoid )
+      , Arg1 >::type Arg1Verified ;
+
+  // If Arg1 is Layout       then Arg2 is Space, MemoryTraits, or void
+  // If Arg1 is Space        then Arg2 is MemoryTraits or void
+  // If Arg1 is MemoryTraits then Arg2 is void
+  // If Arg1 is Void         then Arg2 is void
+  typedef typename
+    Impl::StaticAssert<
+      ( Arg1IsLayout       && ( 1 == Arg2IsSpace + Arg2IsMemoryTraits + Arg2IsVoid ) ) ||
+      ( Arg1IsSpace        && ( 0 == Arg2IsSpace ) && ( 1 == Arg2IsMemoryTraits + Arg2IsVoid ) ) ||
+      ( Arg1IsMemoryTraits && Arg2IsVoid ) ||
+      ( Arg1IsVoid         && Arg2IsVoid )
+      , Arg2 >::type Arg2Verified ;
+
+  // Arg3 is MemoryTraits or void and at most one argument is MemoryTraits
+  typedef typename
+    Impl::StaticAssert<
+      ( 1 == Arg3IsMemoryTraits + Arg3IsVoid ) &&
+      ( Arg1IsMemoryTraits + Arg2IsMemoryTraits + Arg3IsMemoryTraits <= 1 )
+      , Arg3 >::type Arg3Verified ;
+
+  // Arg1 or Arg2 may have execution and memory spaces
+  typedef typename Impl::if_c<( Arg1IsSpace ), Arg1Verified ,
+          typename Impl::if_c<( Arg2IsSpace ), Arg2Verified ,
+          Kokkos::DefaultExecutionSpace
+          >::type >::type::execution_space  ExecutionSpace ;
+
+  typedef typename Impl::if_c<( Arg1IsSpace ), Arg1Verified ,
+          typename Impl::if_c<( Arg2IsSpace ), Arg2Verified ,
+          Kokkos::DefaultExecutionSpace
+          >::type >::type::memory_space  MemorySpace ;
+
+  typedef typename Impl::is_space<
+    typename Impl::if_c<( Arg1IsSpace ), Arg1Verified ,
+    typename Impl::if_c<( Arg2IsSpace ), Arg2Verified ,
+    Kokkos::DefaultExecutionSpace
+    >::type >::type >::host_mirror_space  HostMirrorSpace ;
+
+  // Arg1 may be array layout
+  typedef typename Impl::if_c< Arg1IsLayout , Arg1Verified ,
+          typename ExecutionSpace::array_layout
+          >::type ArrayLayout ;
+
+  // Arg1, Arg2, or Arg3 may be memory traits
+  typedef typename Impl::if_c< Arg1IsMemoryTraits , Arg1Verified ,
+          typename Impl::if_c< Arg2IsMemoryTraits , Arg2Verified ,
+          typename Impl::if_c< Arg3IsMemoryTraits , Arg3Verified ,
+          MemoryManaged
+          >::type >::type >::type  MemoryTraits ;
+
+  typedef Impl::AnalyzeShape<DataType> analysis ;
+
+public:
+
+  //------------------------------------
+  // Data type traits:
+
+  typedef DataType                            data_type ;
+  typedef typename analysis::const_type       const_data_type ;
+  typedef typename analysis::non_const_type   non_const_data_type ;
+
+  //------------------------------------
+  // Array of intrinsic scalar type traits:
+
+  typedef typename analysis::array_intrinsic_type            array_intrinsic_type ;
+  typedef typename analysis::const_array_intrinsic_type      const_array_intrinsic_type ;
+  typedef typename analysis::non_const_array_intrinsic_type  non_const_array_intrinsic_type ;
+
+  //------------------------------------
+  // Value type traits:
+
+  typedef typename analysis::value_type            value_type ;
+  typedef typename analysis::const_value_type      const_value_type ;
+  typedef typename analysis::non_const_value_type  non_const_value_type ;
+
+  //------------------------------------
+  // Layout and shape traits:
+
+  typedef ArrayLayout                array_layout ;
+  typedef typename analysis::shape   shape_type ;
+
+  enum { rank         = shape_type::rank };
+  enum { rank_dynamic = shape_type::rank_dynamic };
+
+  //------------------------------------
+  // Execution space, memory space, memory access traits, and host mirror space.
+
+  typedef ExecutionSpace   execution_space ;
+  typedef MemorySpace      memory_space ;
+  typedef MemoryTraits     memory_traits ;
+  typedef HostMirrorSpace  host_mirror_space ;
+
+  typedef typename memory_space::size_type  size_type ;
+
+  enum { is_hostspace      = Impl::is_same< memory_space , HostSpace >::value };
+  enum { is_managed        = memory_traits::Unmanaged == 0 };
+  enum { is_random_access  = memory_traits::RandomAccess == 1 };
+
+  //------------------------------------
+
+  typedef ExecutionSpace  device_type ; // for backward compatibility, to be removed
+
+  //------------------------------------
+  // Specialization tag:
+
+  typedef typename
+    Impl::ViewSpecialize< value_type
+                        , typename analysis::specialize
+                        , array_layout
+                        , memory_space
+                        , memory_traits
+                        >::type specialize ;
+};
+
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+class ViewDefault {};
+
+/** \brief  Default view specialization has LayoutLeft, LayoutRight, or LayoutStride.
+ */
+template< class ValueType , class MemorySpace , class MemoryTraits >
+struct ViewSpecialize< ValueType , void , LayoutLeft , MemorySpace , MemoryTraits >
+{ typedef ViewDefault type ; };
+
+template< class ValueType , class MemorySpace , class MemoryTraits >
+struct ViewSpecialize< ValueType , void , LayoutRight , MemorySpace , MemoryTraits >
+{ typedef ViewDefault type ; };
+
+template< class ValueType , class MemorySpace , class MemoryTraits >
+struct ViewSpecialize< ValueType , void , LayoutStride , MemorySpace , MemoryTraits >
+{ typedef ViewDefault type ; };
+
+} /* namespace Impl */
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+/** \brief Types for compile-time detection of View usage errors */
+namespace ViewError {
+
+struct allocation_constructor_requires_managed {};
+struct allocation_constructor_requires_nonconst {};
+struct user_pointer_constructor_requires_unmanaged {};
+struct device_shmem_constructor_requires_unmanaged {};
+
+struct scalar_operator_called_from_non_scalar_view {};
+
+} /* namespace ViewError */
+
+//----------------------------------------------------------------------------
+/** \brief  Enable view parentheses operator for
+ *          match of layout and integral arguments.
+ *          If correct rank define type from traits,
+ *          otherwise define type as an error message.
+ */
+template< class ReturnType , class Traits , class Layout , unsigned Rank ,
+          typename iType0 = int , typename iType1 = int ,
+          typename iType2 = int , typename iType3 = int ,
+          typename iType4 = int , typename iType5 = int ,
+          typename iType6 = int , typename iType7 = int ,
+          class Enable = void >
+struct ViewEnableArrayOper ;
+
+template< class ReturnType , class Traits , class Layout , unsigned Rank ,
+          typename iType0 , typename iType1 ,
+          typename iType2 , typename iType3 ,
+          typename iType4 , typename iType5 ,
+          typename iType6 , typename iType7 >
+struct ViewEnableArrayOper<
+   ReturnType , Traits , Layout , Rank ,
+   iType0 , iType1 , iType2 , iType3 ,
+   iType4 , iType5 , iType6 , iType7 ,
+   typename enable_if<
+     iType0(0) == 0 && iType1(0) == 0 && iType2(0) == 0 && iType3(0) == 0 &&
+     iType4(0) == 0 && iType5(0) == 0 && iType6(0) == 0 && iType7(0) == 0 &&
+     is_same< typename Traits::array_layout , Layout >::value &&
+     ( unsigned(Traits::rank) == Rank )
+   >::type >
+{
+  typedef ReturnType type ;
+};
+
+} /* namespace Impl */
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+/** \class View
+ *  \brief View to an array of data.
+ *
+ * A View represents an array of one or more dimensions.
+ * For details, please refer to Kokkos' tutorial materials.
+ *
+ * \section Kokkos_View_TemplateParameters Template parameters
+ *
+ * This class has both required and optional template parameters.  The
+ * \c DataType parameter must always be provided, and must always be
+ * first. The parameters \c Arg1Type, \c Arg2Type, and \c Arg3Type are
+ * placeholders for different template parameters.  The default value
+ * of the fifth template parameter \c Specialize suffices for most use
+ * cases.  When explaining the template parameters, we won't refer to
+ * \c Arg1Type, \c Arg2Type, and \c Arg3Type; instead, we will refer
+ * to the valid categories of template parameters, in whatever order
+ * they may occur.
+ *
+ * Valid ways in which template arguments may be specified:
+ *   - View< DataType , Space >
+ *   - View< DataType , Space  ,         MemoryTraits >
+ *   - View< DataType , Space  , void  , MemoryTraits >
+ *   - View< DataType , Layout , Space >
+ *   - View< DataType , Layout , Space , MemoryTraits >
+ *
+ * \tparam DataType (required) This indicates both the type of each
+ *   entry of the array, and the combination of compile-time and
+ *   run-time array dimension(s).  For example, <tt>double*</tt>
+ *   indicates a one-dimensional array of \c double with run-time
+ *   dimension, and <tt>int*[3]</tt> a two-dimensional array of \c int
+ *   with run-time first dimension and compile-time second dimension
+ *   (of 3).  In general, the run-time dimensions (if any) must go
+ *   first, followed by zero or more compile-time dimensions.  For
+ *   more examples, please refer to the tutorial materials.
+ *
+ * \tparam Space (required) The memory space.
+ *
+ * \tparam Layout (optional) The array's layout in memory.  For
+ *   example, LayoutLeft indicates a column-major (Fortran style)
+ *   layout, and LayoutRight a row-major (C style) layout.  If not
+ *   specified, this defaults to the preferred layout for the
+ *   <tt>Space</tt>.
+ *
+ * \tparam MemoryTraits (optional) Assertion of the user's intended
+ *   access behavior.  For example, RandomAccess indicates read-only
+ *   access with limited spatial locality, and Unmanaged lets users
+ *   wrap externally allocated memory in a View without automatic
+ *   deallocation.
+ *
+ * \section Kokkos_View_MT MemoryTraits discussion
+ *
+ * \subsection Kokkos_View_MT_Interp MemoryTraits interpretation depends on Space
+ *
+ * Some \c MemoryTraits options may have different interpretations for
+ * different \c Space types.  For example, with the Cuda device,
+ * \c RandomAccess tells Kokkos to fetch the data through the texture
+ * cache, whereas the non-GPU devices have no such hardware construct.
+ *
+ * \subsection Kokkos_View_MT_PrefUse Preferred use of MemoryTraits
+ *
+ * Users should defer applying the optional \c MemoryTraits parameter
+ * until the point at which they actually plan to rely on it in a
+ * computational kernel.  This minimizes the number of template
+ * parameters exposed in their code, which reduces the cost of
+ * compilation.  Users may always assign a View without specified
+ * \c MemoryTraits to a compatible View with that specification.
+ * For example:
+ * \code
+ * // Pass in the simplest types of View possible.
+ * void
+ * doSomething (View<double*, Cuda> out,
+ *              View<const double*, Cuda> in)
+ * {
+ *   // Assign the "generic" View in to a RandomAccess View in_rr.
+ *   // Note that RandomAccess View objects must have const data.
+ *   View<const double*, Cuda, RandomAccess> in_rr = in;
+ *   // ... do something with in_rr and out ...
+ * }
+ * \endcode
+ */
+template< class DataType ,
+          class Arg1Type = void , /* ArrayLayout, SpaceType, or MemoryTraits */
+          class Arg2Type = void , /* SpaceType or MemoryTraits */
+          class Arg3Type = void , /* MemoryTraits */
+          class Specialize =
+            typename ViewTraits<DataType,Arg1Type,Arg2Type,Arg3Type>::specialize >
+class View ;
+
+namespace Impl {
+
+template< class C >
+struct is_view : public bool_< false > {};
+
+template< class D , class A1 , class A2 , class A3 , class S >
+struct is_view< View< D , A1 , A2 , A3 , S > > : public bool_< true > {};
+
+}
+
+//----------------------------------------------------------------------------
+
+template< class DataType ,
+          class Arg1Type ,
+          class Arg2Type ,
+          class Arg3Type >
+class View< DataType , Arg1Type , Arg2Type , Arg3Type , Impl::ViewDefault >
+  : public ViewTraits< DataType , Arg1Type , Arg2Type, Arg3Type >
+{
+public:
+
+  typedef ViewTraits< DataType , Arg1Type , Arg2Type, Arg3Type > traits ;
+
+private:
+
+  // Assignment of compatible views requirement:
+  template< class , class , class , class , class > friend class View ;
+
+  // Assignment of compatible subview requirement:
+  template< class , class , class > friend struct Impl::ViewAssignment ;
+
+  // Dimensions, cardinality, capacity, and offset computation for
+  // multidimensional array view of contiguous memory.
+  // Inherits from Impl::Shape
+  typedef Impl::ViewOffset< typename traits::shape_type
+                          , typename traits::array_layout
+                          > offset_map_type ;
+
+  // Intermediary class for data management and access
+  typedef Impl::ViewDataManagement< traits > view_data_management ;
+
+  //----------------------------------------
+  // Data members:
+
+  typename view_data_management::handle_type  m_ptr_on_device ;
+  offset_map_type                             m_offset_map ;
+  view_data_management                        m_management ;
+
+  //----------------------------------------
+
+public:
+
+  /** return type for all indexing operators */
+  typedef typename view_data_management::return_type reference_type ;
+
+  typedef View< typename traits::array_intrinsic_type ,
+                typename traits::array_layout ,
+                typename traits::execution_space ,
+                typename traits::memory_traits > array_type ;
+
+  typedef View< typename traits::const_data_type ,
+                typename traits::array_layout ,
+                typename traits::execution_space ,
+                typename traits::memory_traits > const_type ;
+
+  typedef View< typename traits::non_const_data_type ,
+                typename traits::array_layout ,
+                typename traits::execution_space ,
+                typename traits::memory_traits > non_const_type ;
+
+  typedef View< typename traits::non_const_data_type ,
+                typename traits::array_layout ,
+                typename traits::host_mirror_space ,
+                void > HostMirror ;
+
+  //------------------------------------
+  // Shape
+
+  enum { Rank = traits::rank };
+
+  KOKKOS_INLINE_FUNCTION offset_map_type shape() const { return m_offset_map ; }
+  KOKKOS_INLINE_FUNCTION typename traits::size_type dimension_0() const { return m_offset_map.N0 ; }
+  KOKKOS_INLINE_FUNCTION typename traits::size_type dimension_1() const { return m_offset_map.N1 ; }
+  KOKKOS_INLINE_FUNCTION typename traits::size_type dimension_2() const { return m_offset_map.N2 ; }
+  KOKKOS_INLINE_FUNCTION typename traits::size_type dimension_3() const { return m_offset_map.N3 ; }
+  KOKKOS_INLINE_FUNCTION typename traits::size_type dimension_4() const { return m_offset_map.N4 ; }
+  KOKKOS_INLINE_FUNCTION typename traits::size_type dimension_5() const { return m_offset_map.N5 ; }
+  KOKKOS_INLINE_FUNCTION typename traits::size_type dimension_6() const { return m_offset_map.N6 ; }
+  KOKKOS_INLINE_FUNCTION typename traits::size_type dimension_7() const { return m_offset_map.N7 ; }
+  KOKKOS_INLINE_FUNCTION typename traits::size_type size() const { return m_offset_map.cardinality(); }
+
+  template< typename iType >
+  KOKKOS_INLINE_FUNCTION
+  typename traits::size_type dimension( const iType & i ) const
+    { return Impl::dimension( m_offset_map , i ); }
+
+  //------------------------------------
+  // Destructor, constructors, assignment operators:
+
+  KOKKOS_INLINE_FUNCTION
+  ~View()
+    { m_management.decrement( m_ptr_on_device ); }
+
+  KOKKOS_INLINE_FUNCTION
+  View()
+    : m_ptr_on_device((typename traits::value_type*) NULL)
+    , m_offset_map()
+    , m_management()
+    { m_offset_map.assign(0, 0,0,0,0,0,0,0,0); }
+
+  KOKKOS_INLINE_FUNCTION
+  View( const View & rhs )
+    : m_ptr_on_device((typename traits::value_type*) NULL)
+    , m_offset_map()
+    , m_management()
+    {
+      (void) Impl::ViewAssignment<
+         typename traits::specialize ,
+         typename traits::specialize >( *this , rhs );
+    }
+
+  KOKKOS_INLINE_FUNCTION
+  View & operator = ( const View & rhs )
+    {
+      (void) Impl::ViewAssignment<
+         typename traits::specialize ,
+         typename traits::specialize >( *this , rhs );
+      return *this ;
+    }
+
+  //------------------------------------
+  // Construct or assign compatible view:
+
+  template< class RT , class RL , class RD , class RM , class RS >
+  KOKKOS_INLINE_FUNCTION
+  View( const View<RT,RL,RD,RM,RS> & rhs )
+    : m_ptr_on_device((typename traits::value_type*) NULL)
+    , m_offset_map()
+    , m_management()
+    {
+      (void) Impl::ViewAssignment<
+         typename traits::specialize , RS >( *this , rhs );
+    }
+
+  template< class RT , class RL , class RD , class RM , class RS >
+  KOKKOS_INLINE_FUNCTION
+  View & operator = ( const View<RT,RL,RD,RM,RS> & rhs )
+    {
+      (void) Impl::ViewAssignment<
+         typename traits::specialize , RS >( *this , rhs );
+      return *this ;
+    }
+
+  //------------------------------------
+  /**\brief Allocation of a managed view with possible alignment padding.
+   *
+   *  Allocation properties for allocating and initializing to the default value_type:
+   *    Kokkos::ViewAllocate()
+   *    Kokkos::ViewAllocate("label")  OR  "label"
+   *    Kokkos::ViewAllocate(std::string("label"))  OR  std::string("label")
+   *
+   *  Allocation properties for allocating and bypassing initialization:
+   *    Kokkos::ViewAllocateWithoutInitializing()
+   *    Kokkos::ViewAllocateWithoutInitializing("label")
+   */
+
+  template< class AllocationProperties >
+  explicit inline
+  View( const AllocationProperties & prop ,
+        // Impl::ViewAllocProp::size_type exists when the traits and allocation properties
+        // are valid for allocating viewed memory.
+        const typename Impl::ViewAllocProp< traits , AllocationProperties >::size_type n0 = 0 ,
+        const size_t n1 = 0 ,
+        const size_t n2 = 0 ,
+        const size_t n3 = 0 ,
+        const size_t n4 = 0 ,
+        const size_t n5 = 0 ,
+        const size_t n6 = 0 ,
+        const size_t n7 = 0 ,
+        const size_t n8 = 0 )
+    : m_ptr_on_device(0)
+    , m_offset_map()
+    , m_management()
+    {
+      typedef Impl::ViewAllocProp< traits , AllocationProperties > Alloc ;
+
+      m_offset_map.assign( n0, n1, n2, n3, n4, n5, n6, n7, n8 );
+      if(Alloc::AllowPadding)
+        m_offset_map.set_padding();
+
+      m_ptr_on_device = view_data_management::template allocate< Alloc::Initialize >( Alloc::label(prop) , m_offset_map );
+    }
+
+  template< class AllocationProperties >
+  explicit inline
+  View( const AllocationProperties & prop ,
+        const typename traits::array_layout & layout ,
+        // Impl::ViewAllocProp::size_type exists when the traits and allocation properties
+        // are valid for allocating viewed memory.
+        const typename Impl::ViewAllocProp< traits , AllocationProperties >::size_type = 0 )
+    : m_ptr_on_device(0)
+    , m_offset_map()
+    , m_management()
+    {
+      typedef Impl::ViewAllocProp< traits , AllocationProperties > Alloc ;
+
+      m_offset_map.assign( layout );
+      if(Alloc::AllowPadding)
+        m_offset_map.set_padding();
+
+      m_ptr_on_device = view_data_management::template allocate< Alloc::Initialize >( Alloc::label(prop) , m_offset_map );
+
+      m_management.set_noncontiguous();
+    }
+
+  //------------------------------------
+  // Assign an unmanaged View from pointer, can be called in functors.
+  // No alignment padding is performed.
+
+  template< class Type >
+  explicit KOKKOS_INLINE_FUNCTION
+  View( Type * ptr ,
+        typename Impl::ViewRawPointerProp< traits , Type >::size_type n0 = 0 ,
+        const size_t n1 = 0 ,
+        const size_t n2 = 0 ,
+        const size_t n3 = 0 ,
+        const size_t n4 = 0 ,
+        const size_t n5 = 0 ,
+        const size_t n6 = 0 ,
+        const size_t n7 = 0 ,
+        const size_t n8 = 0 )
+    : m_ptr_on_device(ptr)
+    , m_offset_map()
+    , m_management()
+    {
+      m_offset_map.assign( n0, n1, n2, n3, n4, n5, n6, n7, n8 );
+      m_management.set_unmanaged();
+    }
+
+  template< class Type >
+  explicit KOKKOS_INLINE_FUNCTION
+  View( Type * ptr ,
+        typename traits::array_layout const & layout ,
+        typename Impl::ViewRawPointerProp< traits , Type >::size_type = 0 )
+    : m_ptr_on_device(ptr)
+    , m_offset_map()
+    , m_management()
+    {
+      m_offset_map.assign( layout );
+      m_management.set_unmanaged();
+      m_management.set_noncontiguous();
+    }
+
+  //------------------------------------
+  /** \brief  Constructors for subviews requires following
+   *          type-compatibility condition, enforce via StaticAssert.
+   *
+   *  Impl::is_same< View ,
+   *                 typename Impl::ViewSubview< View<D,A1,A2,A3,Impl::ViewDefault>
+   *                                           , ArgType0 , ArgType1 , ArgType2 , ArgType3
+   *                                           , ArgType4 , ArgType5 , ArgType6 , ArgType7
+   *                 >::type >::value
+   */
+  template< class D , class A1 , class A2 , class A3
+          , class SubArg0_type , class SubArg1_type , class SubArg2_type , class SubArg3_type
+          , class SubArg4_type , class SubArg5_type , class SubArg6_type , class SubArg7_type
+          >
+  KOKKOS_INLINE_FUNCTION
+  View( const View<D,A1,A2,A3,Impl::ViewDefault> & src
+      , const SubArg0_type & arg0 , const SubArg1_type & arg1
+      , const SubArg2_type & arg2 , const SubArg3_type & arg3
+      , const SubArg4_type & arg4 , const SubArg5_type & arg5
+      , const SubArg6_type & arg6 , const SubArg7_type & arg7
+      );
+
+  template< class D , class A1 , class A2 , class A3
+          , class SubArg0_type , class SubArg1_type , class SubArg2_type , class SubArg3_type
+          , class SubArg4_type , class SubArg5_type , class SubArg6_type
+          >
+  KOKKOS_INLINE_FUNCTION
+  View( const View<D,A1,A2,A3,Impl::ViewDefault> & src
+      , const SubArg0_type & arg0 , const SubArg1_type & arg1
+      , const SubArg2_type & arg2 , const SubArg3_type & arg3
+      , const SubArg4_type & arg4 , const SubArg5_type & arg5
+      , const SubArg6_type & arg6
+      );
+
+  template< class D , class A1 , class A2 , class A3
+          , class SubArg0_type , class SubArg1_type , class SubArg2_type , class SubArg3_type
+          , class SubArg4_type , class SubArg5_type
+          >
+  KOKKOS_INLINE_FUNCTION
+  View( const View<D,A1,A2,A3,Impl::ViewDefault> & src
+      , const SubArg0_type & arg0 , const SubArg1_type & arg1
+      , const SubArg2_type & arg2 , const SubArg3_type & arg3
+      , const SubArg4_type & arg4 , const SubArg5_type & arg5
+      );
+
+  template< class D , class A1 , class A2 , class A3
+          , class SubArg0_type , class SubArg1_type , class SubArg2_type , class SubArg3_type
+          , class SubArg4_type
+          >
+  KOKKOS_INLINE_FUNCTION
+  View( const View<D,A1,A2,A3,Impl::ViewDefault> & src
+      , const SubArg0_type & arg0 , const SubArg1_type & arg1
+      , const SubArg2_type & arg2 , const SubArg3_type & arg3
+      , const SubArg4_type & arg4
+      );
+
+  template< class D , class A1 , class A2 , class A3
+          , class SubArg0_type , class SubArg1_type , class SubArg2_type , class SubArg3_type
+          >
+  KOKKOS_INLINE_FUNCTION
+  View( const View<D,A1,A2,A3,Impl::ViewDefault> & src
+      , const SubArg0_type & arg0 , const SubArg1_type & arg1
+      , const SubArg2_type & arg2 , const SubArg3_type & arg3
+      );
+
+  template< class D , class A1 , class A2 , class A3
+          , class SubArg0_type , class SubArg1_type , class SubArg2_type
+          >
+  KOKKOS_INLINE_FUNCTION
+  View( const View<D,A1,A2,A3,Impl::ViewDefault> & src
+      , const SubArg0_type & arg0 , const SubArg1_type & arg1
+      , const SubArg2_type & arg2
+      );
+
+  template< class D , class A1 , class A2 , class A3
+          , class SubArg0_type , class SubArg1_type
+          >
+  KOKKOS_INLINE_FUNCTION
+  View( const View<D,A1,A2,A3,Impl::ViewDefault> & src
+      , const SubArg0_type & arg0 , const SubArg1_type & arg1
+      );
+
+  template< class D , class A1 , class A2 , class A3
+          , class SubArg0_type
+          >
+  KOKKOS_INLINE_FUNCTION
+  View( const View<D,A1,A2,A3,Impl::ViewDefault> & src
+      , const SubArg0_type & arg0
+      );
+
+  //------------------------------------
+  // Assign unmanaged View to portion of execution space's shared memory
+
+  typedef Impl::if_c< ! traits::is_managed ,
+                      const typename traits::execution_space::scratch_memory_space & ,
+                      Impl::ViewError::device_shmem_constructor_requires_unmanaged >
+      if_scratch_memory_constructor ;
+
+  explicit KOKKOS_INLINE_FUNCTION
+  View( typename if_scratch_memory_constructor::type space ,
+        const unsigned n0 = 0 ,
+        const unsigned n1 = 0 ,
+        const unsigned n2 = 0 ,
+        const unsigned n3 = 0 ,
+        const unsigned n4 = 0 ,
+        const unsigned n5 = 0 ,
+        const unsigned n6 = 0 ,
+        const unsigned n7 = 0 )
+    : m_ptr_on_device(0)
+    , m_offset_map()
+    , m_management()
+    {
+      typedef typename traits::value_type  value_type_ ;
+
+      enum { align = 8 };
+      enum { mask  = align - 1 };
+
+      m_offset_map.assign( n0, n1, n2, n3, n4, n5, n6, n7 );
+
+      typedef Impl::if_c< ! traits::is_managed ,
+                          value_type_ * ,
+                          Impl::ViewError::device_shmem_constructor_requires_unmanaged >
+        if_device_shmem_pointer ;
+
+      // Select the first argument:
+      m_ptr_on_device = if_device_shmem_pointer::select(
+       (value_type_*) space.get_shmem( unsigned( sizeof(value_type_) * m_offset_map.capacity() + unsigned(mask) ) & ~unsigned(mask) ) );
+    }
+
+  explicit KOKKOS_INLINE_FUNCTION
+  View( typename if_scratch_memory_constructor::type space ,
+        typename traits::array_layout const & layout)
+    : m_ptr_on_device(0)
+    , m_offset_map()
+    , m_management()
+    {
+      typedef typename traits::value_type  value_type_ ;
+
+      typedef Impl::if_c< ! traits::is_managed ,
+                          value_type_ * ,
+                          Impl::ViewError::device_shmem_constructor_requires_unmanaged >
+        if_device_shmem_pointer ;
+
+      m_offset_map.assign( layout );
+      m_management.set_unmanaged();
+      m_management.set_noncontiguous();
+
+      enum { align = 8 };
+      enum { mask  = align - 1 };
+
+      // Select the first argument:
+      m_ptr_on_device = if_device_shmem_pointer::select(
+       (value_type_*) space.get_shmem( unsigned( sizeof(value_type_) * m_offset_map.capacity() + unsigned(mask) ) & ~unsigned(mask) ) );
+    }
+
+  static inline
+  unsigned shmem_size( const unsigned n0 = 0 ,
+                       const unsigned n1 = 0 ,
+                       const unsigned n2 = 0 ,
+                       const unsigned n3 = 0 ,
+                       const unsigned n4 = 0 ,
+                       const unsigned n5 = 0 ,
+                       const unsigned n6 = 0 ,
+                       const unsigned n7 = 0 )
+  {
+    enum { align = 8 };
+    enum { mask  = align - 1 };
+
+    typedef typename traits::value_type  value_type_ ;
+
+    offset_map_type offset_map ;
+
+    offset_map.assign( n0, n1, n2, n3, n4, n5, n6, n7 );
+
+    return unsigned( sizeof(value_type_) * offset_map.capacity() + unsigned(mask) ) & ~unsigned(mask) ;
+  }
+
+  //------------------------------------
+  // Is not allocated
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  bool is_null() const { return 0 == ptr_on_device() ; }
+
+  //------------------------------------
+  // Operators for scalar (rank zero) views.
+
+  typedef Impl::if_c< traits::rank == 0 ,
+                      typename traits::value_type ,
+                      Impl::ViewError::scalar_operator_called_from_non_scalar_view >
+    if_scalar_operator ;
+
+  KOKKOS_INLINE_FUNCTION
+  const View & operator = ( const typename if_scalar_operator::type & rhs ) const
+    {
+      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , ptr_on_device() );
+      *m_ptr_on_device = if_scalar_operator::select( rhs );
+      return *this ;
+    }
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  operator typename if_scalar_operator::type & () const
+    {
+      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , ptr_on_device() );
+      return if_scalar_operator::select( *m_ptr_on_device );
+    }
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  typename if_scalar_operator::type & operator()() const
+    {
+      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , ptr_on_device() );
+      return if_scalar_operator::select( *m_ptr_on_device );
+    }
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  typename if_scalar_operator::type & operator*() const
+    {
+      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , ptr_on_device() );
+      return if_scalar_operator::select( *m_ptr_on_device );
+    }
+
+  //------------------------------------
+  // Array member access operators enabled if
+  // (1) a zero value of all argument types are compile-time comparable to zero
+  // (2) the rank matches the number of arguments
+  // (3) the memory space is valid for the access
+  //------------------------------------
+  // rank 1:
+
+  template< typename iType0 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  typename Impl::ViewEnableArrayOper< reference_type , traits, typename traits::array_layout, 1, iType0 >::type
+    operator[] ( const iType0 & i0 ) const
+    {
+      KOKKOS_ASSERT_SHAPE_BOUNDS_1( m_offset_map, i0 );
+      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , ptr_on_device() );
+
+      return m_ptr_on_device[ i0 ];
+    }
+
+  template< typename iType0 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  typename Impl::ViewEnableArrayOper< reference_type , traits, typename traits::array_layout, 1, iType0 >::type
+    operator() ( const iType0 & i0 ) const
+    {
+      KOKKOS_ASSERT_SHAPE_BOUNDS_1( m_offset_map, i0 );
+      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , ptr_on_device() );
+
+      return m_ptr_on_device[ i0 ];
+    }
+
+  template< typename iType0 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  typename Impl::ViewEnableArrayOper< reference_type , traits, typename traits::array_layout, 1, iType0 >::type
+    at( const iType0 & i0 , const int , const int , const int ,
+        const int , const int , const int , const int ) const
+    {
+      KOKKOS_ASSERT_SHAPE_BOUNDS_1( m_offset_map, i0 );
+      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , ptr_on_device() );
+
+      return m_ptr_on_device[ i0 ];
+    }
+
+  // rank 2:
+
+  template< typename iType0 , typename iType1 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  typename Impl::ViewEnableArrayOper< reference_type ,
+                                      traits, typename traits::array_layout, 2, iType0, iType1 >::type
+    operator() ( const iType0 & i0 , const iType1 & i1 ) const
+    {
+      KOKKOS_ASSERT_SHAPE_BOUNDS_2( m_offset_map, i0,i1 );
+      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , ptr_on_device() );
+
+      return m_ptr_on_device[ m_offset_map(i0,i1) ];
+    }
+
+  template< typename iType0 , typename iType1 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  typename Impl::ViewEnableArrayOper< reference_type ,
+                                      traits, typename traits::array_layout, 2, iType0, iType1 >::type
+    at( const iType0 & i0 , const iType1 & i1 , const int , const int ,
+        const int , const int , const int , const int ) const
+    {
+      KOKKOS_ASSERT_SHAPE_BOUNDS_2( m_offset_map, i0,i1 );
+      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , ptr_on_device() );
+
+      return m_ptr_on_device[ m_offset_map(i0,i1) ];
+    }
+
+  // rank 3:
+
+  template< typename iType0 , typename iType1 , typename iType2 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  typename Impl::ViewEnableArrayOper< reference_type ,
+                                      traits, typename traits::array_layout, 3, iType0, iType1, iType2 >::type
+    operator() ( const iType0 & i0 , const iType1 & i1 , const iType2 & i2 ) const
+    {
+      KOKKOS_ASSERT_SHAPE_BOUNDS_3( m_offset_map, i0,i1,i2 );
+      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , ptr_on_device() );
+
+      return m_ptr_on_device[ m_offset_map(i0,i1,i2) ];
+    }
+
+  template< typename iType0 , typename iType1 , typename iType2 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  typename Impl::ViewEnableArrayOper< reference_type ,
+                                      traits, typename traits::array_layout, 3, iType0, iType1, iType2 >::type
+    at( const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const int ,
+        const int , const int , const int , const int ) const
+    {
+      KOKKOS_ASSERT_SHAPE_BOUNDS_3( m_offset_map, i0,i1,i2 );
+      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , ptr_on_device() );
+
+      return m_ptr_on_device[ m_offset_map(i0,i1,i2) ];
+    }
+
+  // rank 4:
+
+  template< typename iType0 , typename iType1 , typename iType2 , typename iType3 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  typename Impl::ViewEnableArrayOper< reference_type ,
+                                      traits, typename traits::array_layout, 4, iType0, iType1, iType2, iType3 >::type
+    operator() ( const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 ) const
+    {
+      KOKKOS_ASSERT_SHAPE_BOUNDS_4( m_offset_map, i0,i1,i2,i3 );
+      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , ptr_on_device() );
+
+      return m_ptr_on_device[ m_offset_map(i0,i1,i2,i3) ];
+    }
+
+  template< typename iType0 , typename iType1 , typename iType2 , typename iType3 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  typename Impl::ViewEnableArrayOper< reference_type ,
+                                      traits, typename traits::array_layout, 4, iType0, iType1, iType2, iType3 >::type
+    at( const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 ,
+        const int , const int , const int , const int ) const
+    {
+      KOKKOS_ASSERT_SHAPE_BOUNDS_4( m_offset_map, i0,i1,i2,i3 );
+      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , ptr_on_device() );
+
+      return m_ptr_on_device[ m_offset_map(i0,i1,i2,i3) ];
+    }
+
+  // rank 5:
+
+  template< typename iType0 , typename iType1 , typename iType2 , typename iType3 ,
+            typename iType4 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  typename Impl::ViewEnableArrayOper< reference_type ,
+                                      traits, typename traits::array_layout, 5, iType0, iType1, iType2, iType3 , iType4 >::type
+    operator() ( const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 ,
+                 const iType4 & i4 ) const
+    {
+      KOKKOS_ASSERT_SHAPE_BOUNDS_5( m_offset_map, i0,i1,i2,i3,i4 );
+      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , ptr_on_device() );
+
+      return m_ptr_on_device[ m_offset_map(i0,i1,i2,i3,i4) ];
+    }
+
+  template< typename iType0 , typename iType1 , typename iType2 , typename iType3 ,
+            typename iType4 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  typename Impl::ViewEnableArrayOper< reference_type ,
+                                      traits, typename traits::array_layout, 5, iType0, iType1, iType2, iType3 , iType4 >::type
+    at( const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 ,
+        const iType4 & i4 , const int , const int , const int ) const
+    {
+      KOKKOS_ASSERT_SHAPE_BOUNDS_5( m_offset_map, i0,i1,i2,i3,i4 );
+      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , ptr_on_device() );
+
+      return m_ptr_on_device[ m_offset_map(i0,i1,i2,i3,i4) ];
+    }
+
+  // rank 6:
+
+  template< typename iType0 , typename iType1 , typename iType2 , typename iType3 ,
+            typename iType4 , typename iType5 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  typename Impl::ViewEnableArrayOper< reference_type ,
+                                      traits, typename traits::array_layout, 6,
+                                      iType0, iType1, iType2, iType3 , iType4, iType5 >::type
+    operator() ( const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 ,
+                 const iType4 & i4 , const iType5 & i5 ) const
+    {
+      KOKKOS_ASSERT_SHAPE_BOUNDS_6( m_offset_map, i0,i1,i2,i3,i4,i5 );
+      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , ptr_on_device() );
+
+      return m_ptr_on_device[ m_offset_map(i0,i1,i2,i3,i4,i5) ];
+    }
+
+  template< typename iType0 , typename iType1 , typename iType2 , typename iType3 ,
+            typename iType4 , typename iType5 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  typename Impl::ViewEnableArrayOper< reference_type ,
+                                      traits, typename traits::array_layout, 6,
+                                      iType0, iType1, iType2, iType3 , iType4, iType5 >::type
+    at( const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 ,
+        const iType4 & i4 , const iType5 & i5 , const int , const int ) const
+    {
+      KOKKOS_ASSERT_SHAPE_BOUNDS_6( m_offset_map, i0,i1,i2,i3,i4,i5 );
+      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , ptr_on_device() );
+
+      return m_ptr_on_device[ m_offset_map(i0,i1,i2,i3,i4,i5) ];
+    }
+
+  // rank 7:
+
+  template< typename iType0 , typename iType1 , typename iType2 , typename iType3 ,
+            typename iType4 , typename iType5 , typename iType6 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  typename Impl::ViewEnableArrayOper< reference_type ,
+                                      traits, typename traits::array_layout, 7,
+                                      iType0, iType1, iType2, iType3 , iType4, iType5, iType6 >::type
+    operator() ( const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 ,
+                 const iType4 & i4 , const iType5 & i5 , const iType6 & i6 ) const
+    {
+      KOKKOS_ASSERT_SHAPE_BOUNDS_7( m_offset_map, i0,i1,i2,i3,i4,i5,i6 );
+      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , ptr_on_device() );
+
+      return m_ptr_on_device[ m_offset_map(i0,i1,i2,i3,i4,i5,i6) ];
+    }
+
+  template< typename iType0 , typename iType1 , typename iType2 , typename iType3 ,
+            typename iType4 , typename iType5 , typename iType6 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  typename Impl::ViewEnableArrayOper< reference_type ,
+                                      traits, typename traits::array_layout, 7,
+                                      iType0, iType1, iType2, iType3 , iType4, iType5, iType6 >::type
+    at( const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 ,
+        const iType4 & i4 , const iType5 & i5 , const iType6 & i6 , const int ) const
+    {
+      KOKKOS_ASSERT_SHAPE_BOUNDS_7( m_offset_map, i0,i1,i2,i3,i4,i5,i6 );
+      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , ptr_on_device() );
+
+      return m_ptr_on_device[ m_offset_map(i0,i1,i2,i3,i4,i5,i6) ];
+    }
+
+  // rank 8:
+
+  template< typename iType0 , typename iType1 , typename iType2 , typename iType3 ,
+            typename iType4 , typename iType5 , typename iType6 , typename iType7 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  typename Impl::ViewEnableArrayOper< reference_type ,
+                                      traits, typename traits::array_layout, 8,
+                                      iType0, iType1, iType2, iType3 , iType4, iType5, iType6, iType7 >::type
+    operator() ( const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 ,
+                 const iType4 & i4 , const iType5 & i5 , const iType6 & i6 , const iType7 & i7 ) const
+    {
+      KOKKOS_ASSERT_SHAPE_BOUNDS_8( m_offset_map, i0,i1,i2,i3,i4,i5,i6,i7 );
+      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , ptr_on_device() );
+
+      return m_ptr_on_device[ m_offset_map(i0,i1,i2,i3,i4,i5,i6,i7) ];
+    }
+
+  template< typename iType0 , typename iType1 , typename iType2 , typename iType3 ,
+            typename iType4 , typename iType5 , typename iType6 , typename iType7 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  typename Impl::ViewEnableArrayOper< reference_type ,
+                                      traits, typename traits::array_layout, 8,
+                                      iType0, iType1, iType2, iType3 , iType4, iType5, iType6, iType7 >::type
+    at( const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 ,
+        const iType4 & i4 , const iType5 & i5 , const iType6 & i6 , const iType7 & i7 ) const
+    {
+      KOKKOS_ASSERT_SHAPE_BOUNDS_8( m_offset_map, i0,i1,i2,i3,i4,i5,i6,i7 );
+      KOKKOS_RESTRICT_EXECUTION_TO_DATA( typename traits::memory_space , ptr_on_device() );
+
+      return m_ptr_on_device[ m_offset_map(i0,i1,i2,i3,i4,i5,i6,i7) ];
+    }
+
+  //------------------------------------
+  // Access to the underlying contiguous storage of this view specialization.
+  // These methods are specific to specialization of a view.
+
+  KOKKOS_FORCEINLINE_FUNCTION
+  typename traits::value_type * ptr_on_device() const
+    { return (typename traits::value_type *) m_ptr_on_device ; }
+
+  // Stride of physical storage, dimensioned to at least Rank
+  template< typename iType >
+  KOKKOS_INLINE_FUNCTION
+  void stride( iType * const s ) const
+  { m_offset_map.stride(s); }
+
+  // Count of contiguously allocated data members including padding.
+  KOKKOS_INLINE_FUNCTION
+  typename traits::size_type capacity() const
+  { return m_offset_map.capacity(); }
+
+  // If the view data can be treated (deep copied)
+  // as a contiguous block of memory.
+  KOKKOS_INLINE_FUNCTION
+  bool is_contiguous() const
+  { return m_management.is_contiguous(); }
+};
+
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+template< class LT , class LL , class LD , class LM , class LS ,
+          class RT , class RL , class RD , class RM , class RS >
+KOKKOS_INLINE_FUNCTION
+typename Impl::enable_if<( Impl::is_same< LS , RS >::value ), bool >::type
+operator == ( const View<LT,LL,LD,LM,LS> & lhs ,
+              const View<RT,RL,RD,RM,RS> & rhs )
+{
+  // Same data, layout, dimensions
+  typedef ViewTraits<LT,LL,LD,LM> lhs_traits ;
+  typedef ViewTraits<RT,RL,RD,RM> rhs_traits ;
+
+  return
+    Impl::is_same< typename lhs_traits::const_data_type ,
+                   typename rhs_traits::const_data_type >::value &&
+    Impl::is_same< typename lhs_traits::array_layout ,
+                   typename rhs_traits::array_layout >::value &&
+    Impl::is_same< typename lhs_traits::memory_space ,
+                   typename rhs_traits::memory_space >::value &&
+    Impl::is_same< typename lhs_traits::specialize ,
+                   typename rhs_traits::specialize >::value &&
+    lhs.ptr_on_device() == rhs.ptr_on_device() &&
+    lhs.shape()         == rhs.shape() ;
+}
+
+template< class LT , class LL , class LD , class LM , class LS ,
+          class RT , class RL , class RD , class RM , class RS >
+KOKKOS_INLINE_FUNCTION
+bool operator != ( const View<LT,LL,LD,LM,LS> & lhs ,
+                   const View<RT,RL,RD,RM,RS> & rhs )
+{
+  return ! operator==( lhs , rhs );
+}
+
+//----------------------------------------------------------------------------
+
+
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+//----------------------------------------------------------------------------
+/** \brief  Deep copy a value into a view.
+ */
+template< class DT , class DL , class DD , class DM , class DS >
+inline
+void deep_copy( const View<DT,DL,DD,DM,DS> & dst ,
+                typename Impl::enable_if<(
+                  Impl::is_same< typename ViewTraits<DT,DL,DD,DM>::non_const_value_type ,
+                                 typename ViewTraits<DT,DL,DD,DM>::value_type >::value
+                ), typename ViewTraits<DT,DL,DD,DM>::const_value_type >::type & value )
+{
+  Impl::ViewFill< View<DT,DL,DD,DM,DS> >( dst , value );
+}
+
+template< class ST , class SL , class SD , class SM , class SS >
+inline
+typename Impl::enable_if<( ViewTraits<ST,SL,SD,SM>::rank == 0 )>::type
+deep_copy( ST & dst , const View<ST,SL,SD,SM,SS> & src )
+{
+  typedef  ViewTraits<ST,SL,SD,SM>  src_traits ;
+  typedef typename src_traits::memory_space  src_memory_space ;
+  Impl::DeepCopy< HostSpace , src_memory_space >( & dst , src.ptr_on_device() , sizeof(ST) );
+}
+
+//----------------------------------------------------------------------------
+/** \brief  A deep copy between views of compatible type, and rank zero.
+ */
+template< class DT , class DL , class DD , class DM , class DS ,
+          class ST , class SL , class SD , class SM , class SS >
+inline
+void deep_copy( const View<DT,DL,DD,DM,DS> & dst ,
+                const View<ST,SL,SD,SM,SS> & src ,
+                typename Impl::enable_if<(
+                  // Same type and destination is not constant:
+                  Impl::is_same< typename View<DT,DL,DD,DM,DS>::value_type ,
+                                 typename View<ST,SL,SD,SM,SS>::non_const_value_type >::value
+                  &&
+                  // Rank zero:
+                  ( unsigned(View<DT,DL,DD,DM,DS>::rank) == unsigned(0) ) &&
+                  ( unsigned(View<ST,SL,SD,SM,SS>::rank) == unsigned(0) )
+                )>::type * = 0 )
+{
+  typedef  View<DT,DL,DD,DM,DS>  dst_type ;
+  typedef  View<ST,SL,SD,SM,SS>  src_type ;
+
+  typedef typename dst_type::memory_space  dst_memory_space ;
+  typedef typename src_type::memory_space  src_memory_space ;
+  typedef typename src_type::value_type    value_type ;
+
+  if ( dst.ptr_on_device() != src.ptr_on_device() ) {
+    Impl::DeepCopy< dst_memory_space , src_memory_space >( dst.ptr_on_device() , src.ptr_on_device() , sizeof(value_type) );
+  }
+}
+
+//----------------------------------------------------------------------------
+/** \brief  A deep copy between views of the default specialization, compatible type,
+ *          same non-zero rank, same contiguous layout.
+ */
+template< class DT , class DL , class DD , class DM ,
+          class ST , class SL , class SD , class SM >
+inline
+void deep_copy( const View<DT,DL,DD,DM,Impl::ViewDefault> & dst ,
+                const View<ST,SL,SD,SM,Impl::ViewDefault> & src ,
+                typename Impl::enable_if<(
+                  // Same type and destination is not constant:
+                  Impl::is_same< typename View<DT,DL,DD,DM,Impl::ViewDefault>::value_type ,
+                                 typename View<ST,SL,SD,SM,Impl::ViewDefault>::non_const_value_type >::value
+                  &&
+                  // Same non-zero rank:
+                  ( unsigned(View<DT,DL,DD,DM,Impl::ViewDefault>::rank) ==
+                    unsigned(View<ST,SL,SD,SM,Impl::ViewDefault>::rank) )
+                  &&
+                  ( 0 < unsigned(View<DT,DL,DD,DM,Impl::ViewDefault>::rank) )
+                  &&
+                  // Same layout:
+                  Impl::is_same< typename View<DT,DL,DD,DM,Impl::ViewDefault>::array_layout ,
+                                 typename View<ST,SL,SD,SM,Impl::ViewDefault>::array_layout >::value
+                )>::type * = 0 )
+{
+  typedef  View<DT,DL,DD,DM,Impl::ViewDefault>  dst_type ;
+  typedef  View<ST,SL,SD,SM,Impl::ViewDefault>  src_type ;
+
+  typedef typename dst_type::memory_space  dst_memory_space ;
+  typedef typename src_type::memory_space  src_memory_space ;
+
+  enum { is_contiguous = // Contiguous (e.g., non-strided, non-tiled) layout
+           Impl::is_same< typename View<DT,DL,DD,DM,Impl::ViewDefault>::array_layout , LayoutLeft >::value ||
+           Impl::is_same< typename View<DT,DL,DD,DM,Impl::ViewDefault>::array_layout , LayoutRight >::value };
+
+  if ( dst.ptr_on_device() != src.ptr_on_device() ) {
+
+    // Same shape (dimensions)
+    Impl::assert_shapes_are_equal( dst.shape() , src.shape() );
+
+    if ( is_contiguous && dst.capacity() == src.capacity() ) {
+
+      // Views span equal length contiguous range.
+      // Assuming can perform a straight memory copy over this range.
+
+      const size_t nbytes = sizeof(typename dst_type::value_type) * dst.capacity();
+
+      Impl::DeepCopy< dst_memory_space , src_memory_space >( dst.ptr_on_device() , src.ptr_on_device() , nbytes );
+    }
+    else {
+      // Destination view's execution space must be able to directly access source memory space
+      // in order for the ViewRemap functor run in the destination memory space's execution space.
+      Impl::ViewRemap< dst_type , src_type >( dst , src );
+    }
+  }
+}
+
+
+/** \brief Deep copy equal dimension arrays in the same space which
+ *         have different layouts or specializations.
+ */
+template< class DT , class DL , class DD , class DM , class DS ,
+          class ST , class SL , class SD , class SM , class SS >
+inline
+void deep_copy( const View< DT, DL, DD, DM, DS > & dst ,
+                const View< ST, SL, SD, SM, SS > & src ,
+                const typename Impl::enable_if<(
+                  // Same type and destination is not constant:
+                  Impl::is_same< typename View<DT,DL,DD,DM,DS>::value_type ,
+                                 typename View<DT,DL,DD,DM,DS>::non_const_value_type >::value
+                  &&
+                  // Source memory space is accessible to destination memory space
+                  Impl::VerifyExecutionCanAccessMemorySpace< typename View<DT,DL,DD,DM,DS>::memory_space
+                                                           , typename View<ST,SL,SD,SM,SS>::memory_space >::value
+                  &&
+                  // Same non-zero rank
+                  ( unsigned( View<DT,DL,DD,DM,DS>::rank ) ==
+                    unsigned( View<ST,SL,SD,SM,SS>::rank ) )
+                  &&
+                  ( 0 < unsigned( View<DT,DL,DD,DM,DS>::rank ) )
+                  &&
+                  // Different layout or different specialization:
+                  ( ( ! Impl::is_same< typename View<DT,DL,DD,DM,DS>::array_layout ,
+                                       typename View<ST,SL,SD,SM,SS>::array_layout >::value )
+                    ||
+                    ( ! Impl::is_same< DS , SS >::value )
+                  )
+                )>::type * = 0 )
+{
+  typedef View< DT, DL, DD, DM, DS > dst_type ;
+  typedef View< ST, SL, SD, SM, SS > src_type ;
+
+  assert_shapes_equal_dimension( dst.shape() , src.shape() );
+
+  Impl::ViewRemap< dst_type , src_type >( dst , src );
+}
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+template< class T , class L , class D , class M , class S >
+typename Impl::enable_if<(
+    View<T,L,D,M,S>::is_managed
+  ), typename View<T,L,D,M,S>::HostMirror >::type
+inline
+create_mirror( const View<T,L,D,M,S> & src )
+{
+  typedef View<T,L,D,M,S>                  view_type ;
+  typedef typename view_type::HostMirror    host_view_type ;
+  typedef typename view_type::memory_space  memory_space ;
+
+  // 'view' is managed therefore we can allocate a
+  // compatible host_view through the ordinary constructor.
+
+  std::string label = memory_space::query_label( src.ptr_on_device() );
+  label.append("_mirror");
+
+  return host_view_type( label ,
+                         src.dimension_0() ,
+                         src.dimension_1() ,
+                         src.dimension_2() ,
+                         src.dimension_3() ,
+                         src.dimension_4() ,
+                         src.dimension_5() ,
+                         src.dimension_6() ,
+                         src.dimension_7() );
+}
+
+template< class T , class L , class D , class M , class S >
+typename Impl::enable_if<(
+    View<T,L,D,M,S>::is_managed &&
+    Impl::ViewAssignable< typename View<T,L,D,M,S>::HostMirror , View<T,L,D,M,S> >::value
+  ), typename View<T,L,D,M,S>::HostMirror >::type
+inline
+create_mirror_view( const View<T,L,D,M,S> & src )
+{
+  return src ;
+}
+
+template< class T , class L , class D , class M , class S >
+typename Impl::enable_if<(
+    View<T,L,D,M,S>::is_managed &&
+    ! Impl::ViewAssignable< typename View<T,L,D,M,S>::HostMirror , View<T,L,D,M,S> >::value
+  ), typename View<T,L,D,M,S>::HostMirror >::type
+inline
+create_mirror_view( const View<T,L,D,M,S> & src )
+{
+  return create_mirror( src );
+}
+
+//----------------------------------------------------------------------------
+
+/** \brief  Resize a view with copying old data to new data at the corresponding indices. */
+template< class T , class L , class D , class M , class S >
+inline
+void resize( View<T,L,D,M,S> & v ,
+             const typename Impl::enable_if< ViewTraits<T,L,D,M>::is_managed , size_t >::type n0 ,
+             const size_t n1 = 0 ,
+             const size_t n2 = 0 ,
+             const size_t n3 = 0 ,
+             const size_t n4 = 0 ,
+             const size_t n5 = 0 ,
+             const size_t n6 = 0 ,
+             const size_t n7 = 0 )
+{
+  typedef View<T,L,D,M,S> view_type ;
+  typedef typename view_type::memory_space memory_space ;
+
+  const std::string label = memory_space::query_label( v.ptr_on_device() );
+
+  view_type v_resized( label, n0, n1, n2, n3, n4, n5, n6, n7 );
+
+  Impl::ViewRemap< view_type , view_type >( v_resized , v );
+
+  v = v_resized ;
+}
+
+/** \brief  Reallocate a view without copying old data to new data */
+template< class T , class L , class D , class M , class S >
+inline
+void realloc( View<T,L,D,M,S> & v ,
+              const typename Impl::enable_if< ViewTraits<T,L,D,M>::is_managed , size_t >::type n0 ,
+              const size_t n1 = 0 ,
+              const size_t n2 = 0 ,
+              const size_t n3 = 0 ,
+              const size_t n4 = 0 ,
+              const size_t n5 = 0 ,
+              const size_t n6 = 0 ,
+              const size_t n7 = 0 )
+{
+  typedef View<T,L,D,M,S> view_type ;
+  typedef typename view_type::memory_space memory_space ;
+
+  // Query the current label and reuse it.
+  const std::string label = memory_space::query_label( v.ptr_on_device() );
+
+  v = view_type(); // deallocate first, if the only view to memory.
+  v = view_type( label, n0, n1, n2, n3, n4, n5, n6, n7 );
+}
+
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+struct ALL { KOKKOS_INLINE_FUNCTION ALL(){} };
+
+template< class DstViewType ,
+          class T , class L , class D , class M , class S ,
+          class ArgType0 >
+KOKKOS_INLINE_FUNCTION
+DstViewType
+subview( const View<T,L,D,M,S> & src ,
+         const ArgType0 & arg0 )
+{
+  DstViewType dst ;
+
+  Impl::ViewAssignment<typename DstViewType::specialize,S>( dst , src , arg0 );
+
+  return dst ;
+}
+
+template< class DstViewType ,
+          class T , class L , class D , class M , class S ,
+          class ArgType0 , class ArgType1 >
+KOKKOS_INLINE_FUNCTION
+DstViewType
+subview( const View<T,L,D,M,S> & src ,
+         const ArgType0 & arg0 ,
+         const ArgType1 & arg1 )
+{
+  DstViewType dst ;
+
+  Impl::ViewAssignment<typename DstViewType::specialize,S>( dst, src, arg0, arg1 );
+
+  return dst ;
+}
+
+template< class DstViewType ,
+          class T , class L , class D , class M , class S ,
+          class ArgType0 , class ArgType1 , class ArgType2 >
+KOKKOS_INLINE_FUNCTION
+DstViewType
+subview( const View<T,L,D,M,S> & src ,
+         const ArgType0 & arg0 ,
+         const ArgType1 & arg1 ,
+         const ArgType2 & arg2 )
+{
+  DstViewType dst ;
+
+  Impl::ViewAssignment<typename DstViewType::specialize,S>( dst, src, arg0, arg1, arg2 );
+
+  return dst ;
+}
+
+template< class DstViewType ,
+          class T , class L , class D , class M , class S ,
+          class ArgType0 , class ArgType1 , class ArgType2 , class ArgType3 >
+KOKKOS_INLINE_FUNCTION
+DstViewType
+subview( const View<T,L,D,M,S> & src ,
+         const ArgType0 & arg0 ,
+         const ArgType1 & arg1 ,
+         const ArgType2 & arg2 ,
+         const ArgType3 & arg3 )
+{
+  DstViewType dst ;
+
+  Impl::ViewAssignment<typename DstViewType::specialize,S>( dst, src, arg0, arg1, arg2, arg3 );
+
+  return dst ;
+}
+
+template< class DstViewType ,
+          class T , class L , class D , class M , class S ,
+          class ArgType0 , class ArgType1 , class ArgType2 , class ArgType3 ,
+          class ArgType4 >
+KOKKOS_INLINE_FUNCTION
+DstViewType
+subview( const View<T,L,D,M,S> & src ,
+         const ArgType0 & arg0 ,
+         const ArgType1 & arg1 ,
+         const ArgType2 & arg2 ,
+         const ArgType3 & arg3 ,
+         const ArgType4 & arg4 )
+{
+  DstViewType dst ;
+
+  Impl::ViewAssignment<typename DstViewType::specialize,S>( dst, src, arg0, arg1, arg2, arg3, arg4 );
+
+  return dst ;
+}
+
+template< class DstViewType ,
+          class T , class L , class D , class M , class S ,
+          class ArgType0 , class ArgType1 , class ArgType2 , class ArgType3 ,
+          class ArgType4 , class ArgType5 >
+KOKKOS_INLINE_FUNCTION
+DstViewType
+subview( const View<T,L,D,M,S> & src ,
+         const ArgType0 & arg0 ,
+         const ArgType1 & arg1 ,
+         const ArgType2 & arg2 ,
+         const ArgType3 & arg3 ,
+         const ArgType4 & arg4 ,
+         const ArgType5 & arg5 )
+{
+  DstViewType dst ;
+
+  Impl::ViewAssignment<typename DstViewType::specialize,S>( dst, src, arg0, arg1, arg2, arg3, arg4, arg5 );
+
+  return dst ;
+}
+
+template< class DstViewType ,
+          class T , class L , class D , class M , class S ,
+          class ArgType0 , class ArgType1 , class ArgType2 , class ArgType3 ,
+          class ArgType4 , class ArgType5 , class ArgType6 >
+KOKKOS_INLINE_FUNCTION
+DstViewType
+subview( const View<T,L,D,M,S> & src ,
+         const ArgType0 & arg0 ,
+         const ArgType1 & arg1 ,
+         const ArgType2 & arg2 ,
+         const ArgType3 & arg3 ,
+         const ArgType4 & arg4 ,
+         const ArgType5 & arg5 ,
+         const ArgType6 & arg6 )
+{
+  DstViewType dst ;
+
+  Impl::ViewAssignment<typename DstViewType::specialize,S>( dst, src, arg0, arg1, arg2, arg3, arg4, arg5, arg6 );
+
+  return dst ;
+}
+
+template< class DstViewType ,
+          class T , class L , class D , class M , class S ,
+          class ArgType0 , class ArgType1 , class ArgType2 , class ArgType3 ,
+          class ArgType4 , class ArgType5 , class ArgType6 , class ArgType7 >
+KOKKOS_INLINE_FUNCTION
+DstViewType
+subview( const View<T,L,D,M,S> & src ,
+         const ArgType0 & arg0 ,
+         const ArgType1 & arg1 ,
+         const ArgType2 & arg2 ,
+         const ArgType3 & arg3 ,
+         const ArgType4 & arg4 ,
+         const ArgType5 & arg5 ,
+         const ArgType6 & arg6 ,
+         const ArgType7 & arg7 )
+{
+  DstViewType dst ;
+
+  Impl::ViewAssignment<typename DstViewType::specialize,S>( dst, src, arg0, arg1, arg2, arg3, arg4, arg5, arg6, arg7 );
+
+  return dst ;
+}
+
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+template< class D , class A1 , class A2 , class A3 , class S ,
+          class ArgType0 , class ArgType1 , class ArgType2 , class ArgType3 ,
+          class ArgType4 , class ArgType5 , class ArgType6 , class ArgType7 >
+KOKKOS_INLINE_FUNCTION
+typename Impl::ViewSubview< View<D,A1,A2,A3,S>
+                          , ArgType0 , ArgType1 , ArgType2 , ArgType3
+                          , ArgType4 , ArgType5 , ArgType6 , ArgType7
+                          >::type
+subview( const View<D,A1,A2,A3,S> & src ,
+         const ArgType0 & arg0 ,
+         const ArgType1 & arg1 ,
+         const ArgType2 & arg2 ,
+         const ArgType3 & arg3 ,
+         const ArgType4 & arg4 ,
+         const ArgType5 & arg5 ,
+         const ArgType6 & arg6 ,
+         const ArgType7 & arg7 )
+{
+  typedef typename
+    Impl::ViewSubview< View<D,A1,A2,A3,S>
+                 , ArgType0 , ArgType1 , ArgType2 , ArgType3
+                 , ArgType4 , ArgType5 , ArgType6 , ArgType7
+                 >::type
+      DstViewType ;
+
+  return DstViewType( src, arg0, arg1, arg2, arg3, arg4, arg5, arg6, arg7 );
+}
+
+template< class D , class A1 , class A2 , class A3 , class S ,
+          class ArgType0 , class ArgType1 , class ArgType2 , class ArgType3 ,
+          class ArgType4 , class ArgType5 , class ArgType6 >
+KOKKOS_INLINE_FUNCTION
+typename Impl::ViewSubview< View<D,A1,A2,A3,S>
+                          , ArgType0 , ArgType1 , ArgType2 , ArgType3
+                          , ArgType4 , ArgType5 , ArgType6 , void
+                          >::type
+subview( const View<D,A1,A2,A3,S> & src ,
+         const ArgType0 & arg0 ,
+         const ArgType1 & arg1 ,
+         const ArgType2 & arg2 ,
+         const ArgType3 & arg3 ,
+         const ArgType4 & arg4 ,
+         const ArgType5 & arg5 ,
+         const ArgType6 & arg6 )
+{
+  typedef typename
+    Impl::ViewSubview< View<D,A1,A2,A3,S>
+                 , ArgType0 , ArgType1 , ArgType2 , ArgType3
+                 , ArgType4 , ArgType5 , ArgType6 , void
+                 >::type
+      DstViewType ;
+
+  return DstViewType( src, arg0, arg1, arg2, arg3, arg4, arg5, arg6 );
+}
+
+template< class D , class A1 , class A2 , class A3 , class S ,
+          class ArgType0 , class ArgType1 , class ArgType2 , class ArgType3 ,
+          class ArgType4 , class ArgType5 >
+KOKKOS_INLINE_FUNCTION
+typename Impl::ViewSubview< View<D,A1,A2,A3,S>
+                          , ArgType0 , ArgType1 , ArgType2 , ArgType3
+                          , ArgType4 , ArgType5 , void , void
+                          >::type
+subview( const View<D,A1,A2,A3,S> & src ,
+         const ArgType0 & arg0 ,
+         const ArgType1 & arg1 ,
+         const ArgType2 & arg2 ,
+         const ArgType3 & arg3 ,
+         const ArgType4 & arg4 ,
+         const ArgType5 & arg5 )
+{
+  typedef typename
+    Impl::ViewSubview< View<D,A1,A2,A3,S>
+                 , ArgType0 , ArgType1 , ArgType2 , ArgType3
+                 , ArgType4 , ArgType5 , void , void
+                 >::type
+      DstViewType ;
+
+  return DstViewType( src, arg0, arg1, arg2, arg3, arg4, arg5 );
+}
+
+template< class D , class A1 , class A2 , class A3 , class S ,
+          class ArgType0 , class ArgType1 , class ArgType2 , class ArgType3 ,
+          class ArgType4 >
+KOKKOS_INLINE_FUNCTION
+typename Impl::ViewSubview< View<D,A1,A2,A3,S>
+                          , ArgType0 , ArgType1 , ArgType2 , ArgType3
+                          , ArgType4 , void , void , void
+                          >::type
+subview( const View<D,A1,A2,A3,S> & src ,
+         const ArgType0 & arg0 ,
+         const ArgType1 & arg1 ,
+         const ArgType2 & arg2 ,
+         const ArgType3 & arg3 ,
+         const ArgType4 & arg4 )
+{
+  typedef typename
+    Impl::ViewSubview< View<D,A1,A2,A3,S>
+                 , ArgType0 , ArgType1 , ArgType2 , ArgType3
+                 , ArgType4 , void , void , void
+                 >::type
+      DstViewType ;
+
+  return DstViewType( src, arg0, arg1, arg2, arg3, arg4 );
+}
+
+template< class D , class A1 , class A2 , class A3 , class S ,
+          class ArgType0 , class ArgType1 , class ArgType2 , class ArgType3 >
+KOKKOS_INLINE_FUNCTION
+typename Impl::ViewSubview< View<D,A1,A2,A3,S>
+                          , ArgType0 , ArgType1 , ArgType2 , ArgType3
+                          , void , void , void , void
+                          >::type
+subview( const View<D,A1,A2,A3,S> & src ,
+         const ArgType0 & arg0 ,
+         const ArgType1 & arg1 ,
+         const ArgType2 & arg2 ,
+         const ArgType3 & arg3 )
+{
+  typedef typename
+    Impl::ViewSubview< View<D,A1,A2,A3,S>
+                 , ArgType0 , ArgType1 , ArgType2 , ArgType3
+                 , void , void , void , void
+                 >::type
+      DstViewType ;
+
+  return DstViewType( src, arg0, arg1, arg2, arg3 );
+}
+
+template< class D , class A1 , class A2 , class A3 , class S ,
+          class ArgType0 , class ArgType1 , class ArgType2 >
+KOKKOS_INLINE_FUNCTION
+typename Impl::ViewSubview< View<D,A1,A2,A3,S>
+                          , ArgType0 , ArgType1 , ArgType2 , void
+                          , void , void , void , void
+                          >::type
+subview( const View<D,A1,A2,A3,S> & src ,
+         const ArgType0 & arg0 ,
+         const ArgType1 & arg1 ,
+         const ArgType2 & arg2 )
+{
+  typedef typename
+    Impl::ViewSubview< View<D,A1,A2,A3,S>
+                 , ArgType0 , ArgType1 , ArgType2 , void
+                 , void , void , void , void
+                 >::type
+      DstViewType ;
+
+  return DstViewType( src, arg0, arg1, arg2 );
+}
+
+template< class D , class A1 , class A2 , class A3 , class S ,
+          class ArgType0 , class ArgType1 >
+KOKKOS_INLINE_FUNCTION
+typename Impl::ViewSubview< View<D,A1,A2,A3,S>
+                          , ArgType0 , ArgType1 , void , void
+                          , void , void , void , void
+                          >::type
+subview( const View<D,A1,A2,A3,S> & src ,
+         const ArgType0 & arg0 ,
+         const ArgType1 & arg1 )
+{
+  typedef typename
+    Impl::ViewSubview< View<D,A1,A2,A3,S>
+                 , ArgType0 , ArgType1 , void , void
+                 , void , void , void , void
+                 >::type
+      DstViewType ;
+
+  return DstViewType( src, arg0, arg1 );
+}
+
+template< class D , class A1 , class A2 , class A3 , class S ,
+          class ArgType0 >
+KOKKOS_INLINE_FUNCTION
+typename Impl::ViewSubview< View<D,A1,A2,A3,S>
+                          , ArgType0 , void , void , void
+                          , void , void , void , void
+                          >::type
+subview( const View<D,A1,A2,A3,S> & src ,
+         const ArgType0 & arg0 )
+{
+  typedef typename
+    Impl::ViewSubview< View<D,A1,A2,A3,S>
+                 , ArgType0 , void , void , void
+                 , void , void , void , void
+                 >::type
+      DstViewType ;
+
+  return DstViewType( src, arg0 );
+}
+
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#include <impl/Kokkos_ViewDefault.hpp>
+#include <impl/Kokkos_Atomic_View.hpp>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif
+
diff --git a/lib/kokkos/core/src/Kokkos_hwloc.hpp b/lib/kokkos/core/src/Kokkos_hwloc.hpp
new file mode 100755
index 0000000000..6b8aea148d
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_hwloc.hpp
@@ -0,0 +1,140 @@
+/*
+//@HEADER
+// ************************************************************************
+// 
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov) 
+// 
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_HWLOC_HPP
+#define KOKKOS_HWLOC_HPP
+
+#include <utility>
+
+namespace Kokkos {
+
+/** \brief  Minimal subset of logical 'hwloc' functionality available
+ *          from http://www.open-mpi.org/projects/hwloc/.
+ *
+ *  The calls are NOT thread safe in order to avoid mutexes,
+ *  memory allocations, or other actions which could give the
+ *  runtime system an opportunity to migrate the threads or
+ *  touch allocated memory during the function calls.
+ *
+ *  All calls to these functions should be performed by a thread
+ *  when it has guaranteed exclusive access; e.g., for OpenMP
+ *  within a 'critical' region.
+ */
+namespace hwloc {
+
+/** \brief  Query if hwloc is available */
+bool available();
+
+/** \brief  Query number of available NUMA regions.
+ *          This will be less than the hardware capacity
+ *          if the MPI process is pinned to a NUMA region.
+ */
+unsigned get_available_numa_count();
+
+/** \brief  Query number of available cores per NUMA regions.
+ *          This will be less than the hardware capacity
+ *          if the MPI process is pinned to a set of cores.
+ */
+unsigned get_available_cores_per_numa();
+
+/** \brief  Query number of available "hard" threads per core; i.e., hyperthreads */
+unsigned get_available_threads_per_core();
+
+} /* namespace hwloc */
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+// Internal functions for binding persistent spawned threads.
+
+namespace Kokkos {
+namespace hwloc {
+
+/** \brief  Recommend mapping of threads onto cores.
+ *
+ * If thread_count == 0 then choose and set a value.
+ * If use_numa_count == 0 then choose and set a value.
+ * If use_cores_per_numa == 0 then choose and set a value.
+ *
+ * Return 0 if asynchronous,
+ * Return 1 if synchronous and threads_coord[0] is process core
+ */
+unsigned thread_mapping( const char * const label ,
+                         const bool allow_async ,
+                         unsigned & thread_count ,
+                         unsigned & use_numa_count ,
+                         unsigned & use_cores_per_numa ,
+                         std::pair<unsigned,unsigned> threads_coord[] );
+
+/** \brief  Query core-coordinate of the current thread
+ *          with respect to the core_topology.
+ *
+ *  As long as the thread is running within the 
+ *  process binding the following condition holds.
+ *
+ *  core_coordinate.first  < core_topology.first
+ *  core_coordinate.second < core_topology.second
+ */
+std::pair<unsigned,unsigned> get_this_thread_coordinate();
+
+/** \brief  Bind the current thread to a core. */
+bool bind_this_thread( const std::pair<unsigned,unsigned> );
+
+/** \brief  Bind the current thread to one of the cores in the list.
+ *          Set that entry to (~0,~0) and return the index.
+ *          If binding fails return ~0.
+ */
+unsigned bind_this_thread( const unsigned               coordinate_count ,
+                           std::pair<unsigned,unsigned> coordinate[] );
+
+/** \brief  Unbind the current thread back to the original process binding */
+bool unbind_this_thread();
+
+} /* namespace hwloc */
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #define KOKKOS_HWLOC_HPP */
+
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp
new file mode 100755
index 0000000000..7c338e5858
--- /dev/null
+++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp
@@ -0,0 +1,496 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_OPENMP_PARALLEL_HPP
+#define KOKKOS_OPENMP_PARALLEL_HPP
+
+#include <omp.h>
+
+#include <Kokkos_Parallel.hpp>
+#include <OpenMP/Kokkos_OpenMPexec.hpp>
+#include <impl/Kokkos_FunctorAdapter.hpp>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template< class FunctorType , class Arg0 , class Arg1 , class Arg2 >
+class ParallelFor< FunctorType , Kokkos::RangePolicy< Arg0 , Arg1 , Arg2 , Kokkos::OpenMP > >
+{
+private:
+
+  typedef Kokkos::RangePolicy< Arg0 , Arg1 , Arg2 , Kokkos::OpenMP > Policy ;
+
+  template< class PType >
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void driver( typename Impl::enable_if< Impl::is_same< typename PType::work_tag , void >::value ,
+                 const FunctorType & >::type functor
+             , const PType & range )
+    {
+      const typename PType::member_type work_end = range.end();
+      for ( typename PType::member_type iwork = range.begin() ; iwork < work_end ; ++iwork ) {
+        functor( iwork );
+      }
+    }
+
+  template< class PType >
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void driver( typename Impl::enable_if< ! Impl::is_same< typename PType::work_tag , void >::value ,
+                 const FunctorType & >::type functor
+             , const PType & range )
+    {
+      const typename PType::member_type work_end = range.end();
+      for ( typename PType::member_type iwork = range.begin() ; iwork < work_end ; ++iwork ) {
+        functor( typename PType::work_tag() , iwork );
+      }
+    }
+
+public:
+
+  inline
+  ParallelFor( const FunctorType & functor
+             , const Policy      & policy )
+    {
+      OpenMPexec::verify_is_process("Kokkos::OpenMP parallel_for");
+      OpenMPexec::verify_initialized("Kokkos::OpenMP parallel_for");
+
+#pragma omp parallel
+      {
+        OpenMPexec & exec = * OpenMPexec::get_thread_omp();
+        driver( functor , typename Policy::WorkRange( policy , exec.pool_rank() , exec.pool_size() ) );
+      }
+/* END #pragma omp parallel */
+    }
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template< class FunctorType , class Arg0 , class Arg1 , class Arg2 >
+class ParallelReduce< FunctorType , Kokkos::RangePolicy< Arg0 , Arg1 , Arg2 , Kokkos::OpenMP > >
+{
+private:
+
+  typedef Kokkos::RangePolicy< Arg0 , Arg1 , Arg2 , Kokkos::OpenMP > Policy ;
+  typedef typename Policy::work_tag                                  WorkTag ;
+  typedef Kokkos::Impl::FunctorValueTraits< FunctorType , WorkTag >  ValueTraits ;
+  typedef Kokkos::Impl::FunctorValueInit<   FunctorType , WorkTag >  ValueInit ;
+  typedef Kokkos::Impl::FunctorValueJoin<   FunctorType , WorkTag >  ValueJoin ;
+
+  typedef typename ValueTraits::pointer_type    pointer_type ;
+  typedef typename ValueTraits::reference_type  reference_type ;
+
+  template< class PType >
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void driver( typename Impl::enable_if< Impl::is_same< typename PType::work_tag , void >::value ,
+                 const FunctorType & >::type functor
+             , reference_type update
+             , const PType & range )
+    {
+      const typename PType::member_type work_end = range.end();
+      for ( typename PType::member_type iwork = range.begin() ; iwork < work_end ; ++iwork ) {
+        functor( iwork , update );
+      }
+    }
+
+  template< class PType >
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void driver( typename Impl::enable_if< ! Impl::is_same< typename PType::work_tag , void >::value ,
+                 const FunctorType & >::type functor
+             , reference_type update
+             , const PType & range )
+    {
+      const typename PType::member_type work_end = range.end();
+      for ( typename PType::member_type iwork = range.begin() ; iwork < work_end ; ++iwork ) {
+        functor( typename PType::work_tag() , iwork , update );
+      }
+    }
+
+public:
+
+  //----------------------------------------
+
+  template< class ViewType >
+  inline
+  ParallelReduce( typename Impl::enable_if<
+                    ( Impl::is_view< ViewType >::value &&
+                      Impl::is_same< typename ViewType::memory_space , HostSpace >::value
+                    ), const FunctorType & >::type functor
+                , const Policy    & policy
+                , const ViewType  & result_view )
+  {
+    OpenMPexec::verify_is_process("Kokkos::OpenMP parallel_reduce");
+    OpenMPexec::verify_initialized("Kokkos::OpenMP parallel_reduce");
+
+    OpenMPexec::resize_scratch( ValueTraits::value_size( functor ) , 0 );
+
+#pragma omp parallel
+    {
+      OpenMPexec & exec = * OpenMPexec::get_thread_omp();
+
+      driver( functor
+            , ValueInit::init( functor , exec.scratch_reduce() )
+            , typename Policy::WorkRange( policy , exec.pool_rank() , exec.pool_size() )
+            );
+    }
+/* END #pragma omp parallel */
+
+    {
+      const pointer_type ptr = pointer_type( OpenMPexec::pool_rev(0)->scratch_reduce() );
+
+      for ( int i = 1 ; i < OpenMPexec::pool_size() ; ++i ) {
+        ValueJoin::join( functor , ptr , OpenMPexec::pool_rev(i)->scratch_reduce() );
+      }
+
+      Kokkos::Impl::FunctorFinal<  FunctorType , WorkTag >::final( functor , ptr );
+
+      if ( result_view.ptr_on_device() ) {
+        const int n = ValueTraits::value_count( functor );
+
+        for ( int j = 0 ; j < n ; ++j ) { result_view.ptr_on_device()[j] = ptr[j] ; }
+      }
+    }
+  }
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template< class FunctorType , class Arg0 , class Arg1 , class Arg2 >
+class ParallelScan< FunctorType , Kokkos::RangePolicy< Arg0 , Arg1 , Arg2 , Kokkos::OpenMP > >
+{
+private:
+
+  typedef Kokkos::RangePolicy< Arg0 , Arg1 , Arg2 , Kokkos::OpenMP > Policy ;
+  typedef typename Policy::work_tag                                  WorkTag ;
+  typedef Kokkos::Impl::FunctorValueTraits< FunctorType , WorkTag >  ValueTraits ;
+  typedef Kokkos::Impl::FunctorValueInit<   FunctorType , WorkTag >  ValueInit ;
+  typedef Kokkos::Impl::FunctorValueJoin<   FunctorType , WorkTag >  ValueJoin ;
+  typedef Kokkos::Impl::FunctorValueOps<    FunctorType , WorkTag >  ValueOps ;
+
+  typedef typename ValueTraits::pointer_type    pointer_type ;
+  typedef typename ValueTraits::reference_type  reference_type ;
+
+  template< class PType >
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void driver( typename Impl::enable_if< Impl::is_same< typename PType::work_tag , void >::value ,
+                 const FunctorType & >::type functor
+             , reference_type update
+             , const PType & range
+             , const bool    final )
+    {
+      const typename PType::member_type work_end = range.end();
+      for ( typename PType::member_type iwork = range.begin() ; iwork < work_end ; ++iwork ) {
+        functor( iwork , update , final );
+      }
+    }
+
+  template< class PType >
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void driver( typename Impl::enable_if< ! Impl::is_same< typename PType::work_tag , void >::value ,
+                 const FunctorType & >::type functor
+             , reference_type update
+             , const PType & range
+             , const bool    final )
+    {
+      const typename PType::member_type work_end = range.end();
+      for ( typename PType::member_type iwork = range.begin() ; iwork < work_end ; ++iwork ) {
+        functor( typename PType::work_tag() , iwork , update , final );
+      }
+    }
+
+public:
+
+  //----------------------------------------
+
+  inline
+  ParallelScan( const FunctorType & functor
+              , const Policy      & policy )
+  {
+    OpenMPexec::verify_is_process("Kokkos::OpenMP parallel_scan");
+    OpenMPexec::verify_initialized("Kokkos::OpenMP parallel_scan");
+
+    OpenMPexec::resize_scratch( 2 * ValueTraits::value_size( functor ) , 0 );
+
+#pragma omp parallel
+    {
+      OpenMPexec & exec = * OpenMPexec::get_thread_omp();
+
+      driver( functor
+            , ValueInit::init( functor , pointer_type( exec.scratch_reduce() ) + ValueTraits::value_count( functor ) )
+            , typename Policy::WorkRange( policy , exec.pool_rank() , exec.pool_size() )
+            , false );
+    }
+/* END #pragma omp parallel */
+
+    {
+      const unsigned thread_count = OpenMPexec::pool_size();
+      const unsigned value_count  = ValueTraits::value_count( functor );
+
+      pointer_type ptr_prev = 0 ;
+
+      for ( unsigned rank_rev = thread_count ; rank_rev-- ; ) {
+
+        pointer_type ptr = pointer_type( OpenMPexec::pool_rev(rank_rev)->scratch_reduce() );
+
+        if ( ptr_prev ) {
+          for ( unsigned i = 0 ; i < value_count ; ++i ) { ptr[i] = ptr_prev[ i + value_count ] ; }
+          ValueJoin::join( functor , ptr + value_count , ptr );
+        }
+        else {
+          ValueInit::init( functor , ptr );
+        }
+
+        ptr_prev = ptr ;
+      }
+    }
+
+#pragma omp parallel
+    {
+      OpenMPexec & exec = * OpenMPexec::get_thread_omp();
+
+      driver( functor
+            , ValueOps::reference( pointer_type( exec.scratch_reduce() ) )
+            , typename Policy::WorkRange( policy , exec.pool_rank() , exec.pool_size() )
+            , true );
+    }
+/* END #pragma omp parallel */
+
+  }
+
+  //----------------------------------------
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template< class FunctorType , class Arg0 , class Arg1 >
+class ParallelFor< FunctorType , Kokkos::TeamPolicy< Arg0 , Arg1 , Kokkos::OpenMP > >
+{
+private:
+
+  typedef Kokkos::TeamPolicy< Arg0 , Arg1 , Kokkos::OpenMP > Policy ;
+
+  template< class TagType >
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void driver( typename Impl::enable_if< Impl::is_same< TagType , void >::value ,
+                 const FunctorType & >::type functor
+             , const typename Policy::member_type  & member )
+    { functor( member ); }
+
+  template< class TagType >
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void driver( typename Impl::enable_if< ! Impl::is_same< TagType , void >::value ,
+                 const FunctorType & >::type functor
+             , const typename Policy::member_type  & member )
+    { functor( TagType() , member ); }
+
+public:
+
+  inline
+  ParallelFor( const FunctorType & functor ,
+               const Policy      & policy )
+  {
+    OpenMPexec::verify_is_process("Kokkos::OpenMP parallel_for");
+    OpenMPexec::verify_initialized("Kokkos::OpenMP parallel_for");
+
+    const size_t team_reduce_size = Policy::member_type::team_reduce_size();
+    const size_t team_shmem_size  = FunctorTeamShmemSize< FunctorType >::value( functor , policy.team_size() );
+
+    OpenMPexec::resize_scratch( 0 , team_reduce_size + team_shmem_size );
+
+#pragma omp parallel
+    {
+      typename Policy::member_type member( * OpenMPexec::get_thread_omp() , policy , team_shmem_size );
+
+      for ( ; member.valid() ; member.next() ) {
+        ParallelFor::template driver< typename Policy::work_tag >( functor , member );
+      }
+    }
+/* END #pragma omp parallel */
+  }
+
+  void wait() {}
+};
+
+
+template< class FunctorType , class Arg0 , class Arg1 >
+class ParallelReduce< FunctorType , Kokkos::TeamPolicy< Arg0 , Arg1 , Kokkos::OpenMP > >
+{
+private:
+
+  typedef Kokkos::TeamPolicy< Arg0 , Arg1 , Kokkos::OpenMP >         Policy ;
+  typedef typename Policy::work_tag                                  WorkTag ;
+  typedef Kokkos::Impl::FunctorValueTraits< FunctorType , WorkTag >  ValueTraits ;
+  typedef Kokkos::Impl::FunctorValueInit<   FunctorType , WorkTag >  ValueInit ;
+  typedef Kokkos::Impl::FunctorValueJoin<   FunctorType , WorkTag >  ValueJoin ;
+
+  typedef typename ValueTraits::pointer_type    pointer_type ;
+  typedef typename ValueTraits::reference_type  reference_type ;
+
+
+  template< class PType >
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void driver( typename Impl::enable_if< Impl::is_same< typename PType::work_tag , void >::value ,
+                 const FunctorType & >::type functor
+             , const typename PType::member_type  & member
+             ,       reference_type update )
+    { functor( member , update ); }
+
+  template< class PType >
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void driver( typename Impl::enable_if< ! Impl::is_same< typename PType::work_tag , void >::value ,
+                 const FunctorType & >::type functor
+             , const typename PType::member_type  & member
+             ,       reference_type update )
+    { functor( typename PType::work_tag() , member , update ); }
+
+public:
+
+  inline
+  ParallelReduce( const FunctorType  & functor ,
+                  const Policy       & policy )
+  {
+    OpenMPexec::verify_is_process("Kokkos::OpenMP parallel_reduce");
+
+    const size_t team_reduce_size = Policy::member_type::team_reduce_size();
+    const size_t team_shmem_size  = FunctorTeamShmemSize< FunctorType >::value( functor , policy.team_size() );
+
+    OpenMPexec::resize_scratch( ValueTraits::value_size( functor ) , team_reduce_size + team_shmem_size );
+
+#pragma omp parallel
+    {
+      OpenMPexec & exec = * OpenMPexec::get_thread_omp();
+
+      reference_type update = ValueInit::init( functor , exec.scratch_reduce() );
+
+      for ( typename Policy::member_type member( exec , policy , team_shmem_size ); member.valid() ; member.next() ) {
+        ParallelReduce::template driver< Policy >( functor , member , update );
+      }
+    }
+/* END #pragma omp parallel */
+
+    {
+      typedef Kokkos::Impl::FunctorValueJoin< FunctorType , WorkTag , reference_type >  Join ;
+
+      const pointer_type ptr = pointer_type( OpenMPexec::pool_rev(0)->scratch_reduce() );
+
+      for ( int i = 1 ; i < OpenMPexec::pool_size() ; ++i ) {
+        Join::join( functor , ptr , OpenMPexec::pool_rev(i)->scratch_reduce() );
+      }
+
+      Kokkos::Impl::FunctorFinal< FunctorType , WorkTag >::final( functor , ptr );
+    }
+  }
+
+  template< class ViewType >
+  inline
+  ParallelReduce( const FunctorType  & functor ,
+                  const Policy       & policy ,
+                  const ViewType     & result )
+  {
+    OpenMPexec::verify_is_process("Kokkos::OpenMP parallel_reduce");
+
+    const size_t team_reduce_size = Policy::member_type::team_reduce_size();
+    const size_t team_shmem_size  = FunctorTeamShmemSize< FunctorType >::value( functor , policy.team_size() );
+
+    OpenMPexec::resize_scratch( ValueTraits::value_size( functor ) , team_reduce_size + team_shmem_size );
+
+#pragma omp parallel
+    {
+      OpenMPexec & exec = * OpenMPexec::get_thread_omp();
+
+      reference_type update = ValueInit::init( functor , exec.scratch_reduce() );
+
+      for ( typename Policy::member_type member( exec , policy , team_shmem_size ); member.valid() ; member.next() ) {
+        ParallelReduce::template driver< Policy >( functor , member , update );
+      }
+    }
+/* END #pragma omp parallel */
+
+    {
+      const pointer_type ptr = pointer_type( OpenMPexec::pool_rev(0)->scratch_reduce() );
+
+      for ( int i = 1 ; i < OpenMPexec::pool_size() ; ++i ) {
+        ValueJoin::join( functor , ptr , OpenMPexec::pool_rev(i)->scratch_reduce() );
+      }
+
+      Kokkos::Impl::FunctorFinal< FunctorType , WorkTag >::final( functor , ptr );
+
+      const int n = ValueTraits::value_count( functor );
+
+      for ( int j = 0 ; j < n ; ++j ) { result.ptr_on_device()[j] = ptr[j] ; }
+    }
+  }
+
+  void wait() {}
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* KOKKOS_OPENMP_PARALLEL_HPP */
+
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMPexec.cpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMPexec.cpp
new file mode 100755
index 0000000000..25683182d4
--- /dev/null
+++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMPexec.cpp
@@ -0,0 +1,365 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <stdio.h>
+#include <limits>
+#include <iostream>
+#include <vector>
+#include <Kokkos_Core.hpp>
+#include <impl/Kokkos_Error.hpp>
+#include <iostream>
+
+#ifdef KOKKOS_HAVE_OPENMP
+
+namespace Kokkos {
+namespace Impl {
+namespace {
+
+KOKKOS_INLINE_FUNCTION
+int kokkos_omp_in_parallel();
+
+int kokkos_omp_in_critical_region = ( Kokkos::HostSpace::register_in_parallel( kokkos_omp_in_parallel ) , 0 );
+
+KOKKOS_INLINE_FUNCTION
+int kokkos_omp_in_parallel()
+{
+#ifndef __CUDA_ARCH__
+  return omp_in_parallel() && ! kokkos_omp_in_critical_region ;
+#else
+  return 0;
+#endif
+}
+
+bool s_using_hwloc = false;
+
+} // namespace
+} // namespace Impl
+} // namespace Kokkos
+
+
+namespace Kokkos {
+namespace Impl {
+
+int OpenMPexec::m_map_rank[ OpenMPexec::MAX_THREAD_COUNT ] = { 0 };
+
+int OpenMPexec::m_pool_topo[ 4 ] = { 0 };
+
+OpenMPexec * OpenMPexec::m_pool[ OpenMPexec::MAX_THREAD_COUNT ] = { 0 };
+
+void OpenMPexec::verify_is_process( const char * const label )
+{
+  if ( omp_in_parallel() ) {
+    std::string msg( label );
+    msg.append( " ERROR: in parallel" );
+    Kokkos::Impl::throw_runtime_exception( msg );
+  }
+}
+
+void OpenMPexec::verify_initialized( const char * const label )
+{
+  if ( 0 == m_pool[0] ) {
+    std::string msg( label );
+    msg.append( " ERROR: not initialized" );
+    Kokkos::Impl::throw_runtime_exception( msg );
+  }
+}
+
+void OpenMPexec::clear_scratch()
+{
+#pragma omp parallel
+  {
+    const int rank_rev = m_map_rank[ omp_get_thread_num() ];
+
+#pragma omp critical
+    {
+      kokkos_omp_in_critical_region = 1 ;
+
+      m_pool[ rank_rev ]->~OpenMPexec();
+      HostSpace::decrement( m_pool[ rank_rev ] );
+      m_pool[ rank_rev ] = 0 ;
+
+      kokkos_omp_in_critical_region = 0 ;
+    }
+/* END #pragma omp critical */
+  }
+/* END #pragma omp parallel */
+}
+
+void OpenMPexec::resize_scratch( size_t reduce_size , size_t thread_size )
+{
+  enum { ALIGN_MASK = Kokkos::Impl::MEMORY_ALIGNMENT - 1 };
+  enum { ALLOC_EXEC = ( sizeof(OpenMPexec) + ALIGN_MASK ) & ~ALIGN_MASK };
+
+  const size_t old_reduce_size = m_pool[0] ? m_pool[0]->m_scratch_reduce_end : 0 ;
+  const size_t old_thread_size = m_pool[0] ? m_pool[0]->m_scratch_thread_end - m_pool[0]->m_scratch_reduce_end : 0 ;
+
+  reduce_size = ( reduce_size + ALIGN_MASK ) & ~ALIGN_MASK ;
+  thread_size = ( thread_size + ALIGN_MASK ) & ~ALIGN_MASK ;
+
+  // Requesting allocation and old allocation is too small:
+
+  const bool allocate = ( old_reduce_size < reduce_size ) ||
+                        ( old_thread_size < thread_size );
+
+  if ( allocate ) {
+    if ( reduce_size < old_reduce_size ) { reduce_size = old_reduce_size ; }
+    if ( thread_size < old_thread_size ) { thread_size = old_thread_size ; }
+  }
+
+  const size_t alloc_size = allocate ? ALLOC_EXEC + reduce_size + thread_size : 0 ;
+  const int    pool_size  = m_pool_topo[0] ;
+
+  if ( allocate ) {
+
+    clear_scratch();
+
+#pragma omp parallel
+    {
+      const int rank_rev = m_map_rank[ omp_get_thread_num() ];
+      const int rank     = pool_size - ( rank_rev + 1 );
+
+#pragma omp critical
+      {
+        kokkos_omp_in_critical_region = 1 ;
+
+        m_pool[ rank_rev ] =
+          (OpenMPexec *) HostSpace::allocate( "openmp_scratch" , alloc_size );
+        new( m_pool[ rank_rev ] ) OpenMPexec( rank , ALLOC_EXEC , reduce_size , thread_size );
+
+        kokkos_omp_in_critical_region = 0 ;
+      }
+/* END #pragma omp critical */
+    }
+/* END #pragma omp parallel */
+  }
+}
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+//----------------------------------------------------------------------------
+
+int OpenMP::is_initialized()
+{ return 0 != Impl::OpenMPexec::m_pool[0]; }
+
+void OpenMP::initialize( unsigned thread_count ,
+                         unsigned use_numa_count ,
+                         unsigned use_cores_per_numa )
+{
+  // Before any other call to OMP query the maximum number of threads
+  // and save the value for re-initialization unit testing.
+  static int omp_max_threads = omp_get_max_threads();
+
+  const bool is_initialized = 0 != Impl::OpenMPexec::m_pool[0] ;
+
+  bool thread_spawn_failed = false ;
+
+  if ( ! is_initialized ) {
+
+    // Use hwloc thread pinning if concerned with locality.
+    // If spreading threads across multiple NUMA regions.
+    // If hyperthreading is enabled.
+    Impl::s_using_hwloc = hwloc::available() && (
+                            ( 1 < Kokkos::hwloc::get_available_numa_count() ) ||
+                            ( 1 < Kokkos::hwloc::get_available_threads_per_core() ) );
+
+    std::pair<unsigned,unsigned> threads_coord[ Impl::OpenMPexec::MAX_THREAD_COUNT ];
+
+    // If hwloc available then use it's maximum value.
+
+    if ( thread_count == 0 ) {
+      thread_count = Impl::s_using_hwloc
+      ? Kokkos::hwloc::get_available_numa_count() *
+        Kokkos::hwloc::get_available_cores_per_numa() *
+        Kokkos::hwloc::get_available_threads_per_core()
+      : omp_max_threads ;
+    }
+
+    if(Impl::s_using_hwloc)
+      hwloc::thread_mapping( "Kokkos::OpenMP::initialize" ,
+                           false /* do not allow asynchronous */ ,
+                           thread_count ,
+                           use_numa_count ,
+                           use_cores_per_numa ,
+                           threads_coord );
+
+    // Spawn threads:
+
+    omp_set_num_threads( thread_count );
+
+    // Verify OMP interaction:
+    if ( int(thread_count) != omp_get_max_threads() ) {
+      thread_spawn_failed = true ;
+    }
+
+    // Verify spawning and bind threads:
+#pragma omp parallel
+    {
+#pragma omp critical
+      {
+        if ( int(thread_count) != omp_get_num_threads() ) {
+          thread_spawn_failed = true ;
+        }
+
+        // Call to 'bind_this_thread' is not thread safe so place this whole block in a critical region.
+        // Call to 'new' may not be thread safe as well.
+
+        // Reverse the rank for threads so that the scan operation reduces to the highest rank thread.
+
+        const unsigned omp_rank    = omp_get_thread_num();
+        const unsigned thread_r    = Impl::s_using_hwloc ? Kokkos::hwloc::bind_this_thread( thread_count , threads_coord ) : omp_rank ;
+
+        Impl::OpenMPexec::m_map_rank[ omp_rank ] = thread_r ;
+      }
+/* END #pragma omp critical */
+    }
+/* END #pragma omp parallel */
+
+    if ( ! thread_spawn_failed ) {
+      Impl::OpenMPexec::m_pool_topo[0] = thread_count ;
+      Impl::OpenMPexec::m_pool_topo[1] = Impl::s_using_hwloc ? thread_count / use_numa_count : thread_count;
+      Impl::OpenMPexec::m_pool_topo[2] = Impl::s_using_hwloc ? thread_count / ( use_numa_count * use_cores_per_numa ) : 1;
+
+      Impl::OpenMPexec::resize_scratch( 1024 , 1024 );
+    }
+  }
+
+  if ( is_initialized || thread_spawn_failed ) {
+    std::string msg("Kokkos::OpenMP::initialize ERROR");
+
+    if ( is_initialized ) { msg.append(" : already initialized"); }
+    if ( thread_spawn_failed ) { msg.append(" : failed spawning threads"); }
+
+    Kokkos::Impl::throw_runtime_exception(msg);
+  }
+}
+
+//----------------------------------------------------------------------------
+
+void OpenMP::finalize()
+{
+  Impl::OpenMPexec::verify_initialized( "OpenMP::finalize" );
+  Impl::OpenMPexec::verify_is_process( "OpenMP::finalize" );
+
+  Impl::OpenMPexec::clear_scratch();
+
+  Impl::OpenMPexec::m_pool_topo[0] = 0 ;
+  Impl::OpenMPexec::m_pool_topo[1] = 0 ;
+  Impl::OpenMPexec::m_pool_topo[2] = 0 ;
+
+  omp_set_num_threads(0);
+
+  if ( Impl::s_using_hwloc ) {
+    hwloc::unbind_this_thread();
+  }
+}
+
+//----------------------------------------------------------------------------
+
+void OpenMP::print_configuration( std::ostream & s , const bool detail )
+{
+  Impl::OpenMPexec::verify_is_process( "OpenMP::print_configuration" );
+
+  s << "Kokkos::OpenMP" ;
+
+#if defined( KOKKOS_HAVE_OPENMP )
+  s << " KOKKOS_HAVE_OPENMP" ;
+#endif
+#if defined( KOKKOS_HAVE_HWLOC )
+
+  const unsigned numa_count       = Kokkos::hwloc::get_available_numa_count();
+  const unsigned cores_per_numa   = Kokkos::hwloc::get_available_cores_per_numa();
+  const unsigned threads_per_core = Kokkos::hwloc::get_available_threads_per_core();
+
+  s << " hwloc[" << numa_count << "x" << cores_per_numa << "x" << threads_per_core << "]"
+    << " hwloc_binding_" << ( Impl::s_using_hwloc ? "enabled" : "disabled" )
+    ;
+#endif
+
+  const bool is_initialized = 0 != Impl::OpenMPexec::m_pool[0] ;
+
+  if ( is_initialized ) {
+    const int numa_count      = Kokkos::Impl::OpenMPexec::m_pool_topo[0] / Kokkos::Impl::OpenMPexec::m_pool_topo[1] ;
+    const int core_per_numa   = Kokkos::Impl::OpenMPexec::m_pool_topo[1] / Kokkos::Impl::OpenMPexec::m_pool_topo[2] ;
+    const int thread_per_core = Kokkos::Impl::OpenMPexec::m_pool_topo[2] ;
+
+    s << " thread_pool_topology[ " << numa_count
+      << " x " << core_per_numa
+      << " x " << thread_per_core
+      << " ]"
+      << std::endl ;
+
+    if ( detail ) {
+      std::vector< std::pair<unsigned,unsigned> > coord( Kokkos::Impl::OpenMPexec::m_pool_topo[0] );
+
+#pragma omp parallel
+      {
+#pragma omp critical
+        {
+          coord[ omp_get_thread_num() ] = hwloc::get_this_thread_coordinate();
+        }
+/* END #pragma omp critical */
+      }
+/* END #pragma omp parallel */
+
+      for ( unsigned i = 0 ; i < coord.size() ; ++i ) {
+        s << "  thread omp_rank[" << i << "]"
+          << " kokkos_rank[" << Impl::OpenMPexec::m_map_rank[ i ] << "]"
+          << " hwloc_coord[" << coord[i].first << "." << coord[i].second << "]"
+          << std::endl ;
+      }
+    }
+  }
+  else {
+    s << " not initialized" << std::endl ;
+  }
+}
+
+} // namespace Kokkos
+
+#endif //KOKKOS_HAVE_OPENMP
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMPexec.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMPexec.hpp
new file mode 100755
index 0000000000..82b27b97bc
--- /dev/null
+++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMPexec.hpp
@@ -0,0 +1,758 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_OPENMPEXEC_HPP
+#define KOKKOS_OPENMPEXEC_HPP
+
+#include <impl/Kokkos_Traits.hpp>
+#include <impl/Kokkos_spinwait.hpp>
+
+#include <Kokkos_Atomic.hpp>
+
+namespace Kokkos {
+namespace Impl {
+
+//----------------------------------------------------------------------------
+/** \brief  Data for OpenMP thread execution */
+
+class OpenMPexec {
+public:
+
+  enum { MAX_THREAD_COUNT = 4096 };
+
+private:
+
+  static int          m_pool_topo[ 4 ];
+  static int          m_map_rank[ MAX_THREAD_COUNT ];
+  static OpenMPexec * m_pool[ MAX_THREAD_COUNT ]; // Indexed by: m_pool_rank_rev
+
+  friend class Kokkos::OpenMP ;
+
+  int const  m_pool_rank ;
+  int const  m_pool_rank_rev ;
+  int const  m_scratch_exec_end ;
+  int const  m_scratch_reduce_end ;
+  int const  m_scratch_thread_end ;
+
+  int volatile  m_barrier_state ;
+
+  OpenMPexec();
+  OpenMPexec( const OpenMPexec & );
+  OpenMPexec & operator = ( const OpenMPexec & );
+
+  static void clear_scratch();
+
+public:
+
+  // Topology of a cache coherent thread pool:
+  //   TOTAL = NUMA x GRAIN
+  //   pool_size( depth = 0 )
+  //   pool_size(0) = total number of threads
+  //   pool_size(1) = number of threads per NUMA
+  //   pool_size(2) = number of threads sharing finest grain memory hierarchy
+
+  inline static
+  int pool_size( int depth = 0 ) { return m_pool_topo[ depth ]; }
+
+  inline static
+  OpenMPexec * pool_rev( int pool_rank_rev ) { return m_pool[ pool_rank_rev ]; }
+
+  inline int pool_rank() const { return m_pool_rank ; }
+  inline int pool_rank_rev() const { return m_pool_rank_rev ; }
+
+  inline void * scratch_reduce() const { return ((char *) this) + m_scratch_exec_end ; }
+  inline void * scratch_thread() const { return ((char *) this) + m_scratch_reduce_end ; }
+
+  inline
+  void state_wait( int state )
+    { Impl::spinwait( m_barrier_state , state ); }
+
+  inline
+  void state_set( int state ) { m_barrier_state = state ; }
+
+  ~OpenMPexec() {}
+
+  OpenMPexec( const int poolRank 
+            , const int scratch_exec_size
+            , const int scratch_reduce_size
+            , const int scratch_thread_size )
+    : m_pool_rank( poolRank )
+    , m_pool_rank_rev( pool_size() - ( poolRank + 1 ) )
+    , m_scratch_exec_end( scratch_exec_size )
+    , m_scratch_reduce_end( m_scratch_exec_end   + scratch_reduce_size )
+    , m_scratch_thread_end( m_scratch_reduce_end + scratch_thread_size )
+    , m_barrier_state(0)
+    {}
+
+  static void finalize();
+
+  static void initialize( const unsigned  team_count ,
+                          const unsigned threads_per_team ,
+                          const unsigned numa_count ,
+                          const unsigned cores_per_numa );
+
+  static void verify_is_process( const char * const );
+  static void verify_initialized( const char * const );
+
+  static void resize_scratch( size_t reduce_size , size_t thread_size );
+
+  inline static
+  OpenMPexec * get_thread_omp() { return m_pool[ m_map_rank[ omp_get_thread_num() ] ]; }
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+class OpenMPexecTeamMember {
+private:
+
+  enum { TEAM_REDUCE_SIZE = 512 };
+
+  /** \brief  Thread states for team synchronization */
+  enum { Active = 0 , Rendezvous = 1 };
+
+  typedef Kokkos::OpenMP                         execution_space ;
+  typedef execution_space::scratch_memory_space  scratch_memory_space ;
+
+  Impl::OpenMPexec    & m_exec ;
+  scratch_memory_space  m_team_shared ;
+  int                   m_team_shmem ;
+  int                   m_team_base_rev ;
+  int                   m_team_rank_rev ;
+  int                   m_team_rank ;
+  int                   m_team_size ;
+  int                   m_league_rank ;
+  int                   m_league_end ;
+  int                   m_league_size ;
+
+  // Fan-in team threads, root of the fan-in which does not block returns true
+  inline
+  bool team_fan_in() const
+    {
+      for ( int n = 1 , j ; ( ( j = m_team_rank_rev + n ) < m_team_size ) && ! ( m_team_rank_rev & n ) ; n <<= 1 ) {
+        m_exec.pool_rev( m_team_base_rev + j )->state_wait( Active );
+      }
+
+      if ( m_team_rank_rev ) {
+        m_exec.state_set( Rendezvous );
+        m_exec.state_wait( Rendezvous );
+      }
+
+      return 0 == m_team_rank_rev ;
+    }
+
+  inline
+  void team_fan_out() const
+    {
+      for ( int n = 1 , j ; ( ( j = m_team_rank_rev + n ) < m_team_size ) && ! ( m_team_rank_rev & n ) ; n <<= 1 ) {
+        m_exec.pool_rev( m_team_base_rev + j )->state_set( Active );
+      }
+    }
+
+public:
+
+  KOKKOS_INLINE_FUNCTION
+  const execution_space::scratch_memory_space & team_shmem() const
+    { return m_team_shared ; }
+
+  KOKKOS_INLINE_FUNCTION int league_rank() const { return m_league_rank ; }
+  KOKKOS_INLINE_FUNCTION int league_size() const { return m_league_size ; }
+  KOKKOS_INLINE_FUNCTION int team_rank() const { return m_team_rank ; }
+  KOKKOS_INLINE_FUNCTION int team_size() const { return m_team_size ; }
+
+  KOKKOS_INLINE_FUNCTION void team_barrier() const
+#if ! defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+    {}
+#else
+    {
+      if ( 1 < m_team_size ) {
+        team_fan_in();
+        team_fan_out();
+      }
+    }
+#endif
+
+  template<class ValueType>
+  KOKKOS_INLINE_FUNCTION
+  void team_broadcast(ValueType& value, const int& thread_id) const
+  {
+#if ! defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+    { }
+#else
+    // Make sure there is enough scratch space:
+    typedef typename if_c< sizeof(ValueType) < TEAM_REDUCE_SIZE
+                         , ValueType , void >::type type ;
+
+    type * const local_value = ((type*) m_exec.scratch_thread());
+    if(team_rank() == thread_id)
+      *local_value = value;
+    memory_fence();
+    team_barrier();
+    value = *local_value;
+#endif
+  }
+
+#ifdef KOKKOS_HAVE_CXX11
+  template< class ValueType, class JoinOp >
+  KOKKOS_INLINE_FUNCTION ValueType
+    team_reduce( const ValueType & value
+               , const JoinOp & op_in ) const
+  #if ! defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+    { return ValueType(); }
+  #else
+    {
+      typedef ValueType value_type;
+      const JoinLambdaAdapter<value_type,JoinOp> op(op_in);
+  #endif
+#else // KOKKOS_HAVE_CXX11
+  template< class JoinOp >
+  KOKKOS_INLINE_FUNCTION typename JoinOp::value_type
+    team_reduce( const typename JoinOp::value_type & value
+               , const JoinOp & op ) const
+  #if ! defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+    { return typename JoinOp::value_type(); }
+  #else
+    {
+      typedef typename JoinOp::value_type value_type;
+  #endif
+#endif // KOKKOS_HAVE_CXX11
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+      // Make sure there is enough scratch space:
+      typedef typename if_c< sizeof(value_type) < TEAM_REDUCE_SIZE
+                           , value_type , void >::type type ;
+
+      type * const local_value = ((type*) m_exec.scratch_thread());
+
+      // Set this thread's contribution
+      *local_value = value ;
+
+      // Fence to make sure the base team member has access:
+      memory_fence();
+
+      if ( team_fan_in() ) {
+        // The last thread to synchronize returns true, all other threads wait for team_fan_out()
+        type * const team_value  = ((type*) m_exec.pool_rev( m_team_base_rev )->scratch_thread());
+
+        // Join to the team value:
+        for ( int i = 1 ; i < m_team_size ; ++i ) {
+          op.join( *team_value , *((type*) m_exec.pool_rev( m_team_base_rev + i )->scratch_thread()) );
+        }
+
+        // The base team member may "lap" the other team members,
+        // copy to their local value before proceeding.
+        for ( int i = 1 ; i < m_team_size ; ++i ) {
+          *((type*) m_exec.pool_rev( m_team_base_rev + i )->scratch_thread()) = *team_value ;
+        }
+
+        // Fence to make sure all team members have access
+        memory_fence();
+      }
+
+      team_fan_out();
+
+      return *((type volatile const *)local_value);
+    }
+#endif
+  /** \brief  Intra-team exclusive prefix sum with team_rank() ordering
+   *          with intra-team non-deterministic ordering accumulation.
+   *
+   *  The global inter-team accumulation value will, at the end of the
+   *  league's parallel execution, be the scan's total.
+   *  Parallel execution ordering of the league's teams is non-deterministic.
+   *  As such the base value for each team's scan operation is similarly
+   *  non-deterministic.
+   */
+  template< typename ArgType >
+  KOKKOS_INLINE_FUNCTION ArgType team_scan( const ArgType & value , ArgType * const global_accum ) const
+#if ! defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+    { return ArgType(); }
+#else
+    {
+      // Make sure there is enough scratch space:
+      typedef typename if_c< sizeof(ArgType) < TEAM_REDUCE_SIZE , ArgType , void >::type type ;
+
+      volatile type * const work_value  = ((type*) m_exec.scratch_thread());
+
+      *work_value = value ;
+
+      memory_fence();
+
+      if ( team_fan_in() ) {
+        // The last thread to synchronize returns true, all other threads wait for team_fan_out()
+        // m_team_base[0]                 == highest ranking team member
+        // m_team_base[ m_team_size - 1 ] == lowest ranking team member
+        //
+        // 1) copy from lower to higher rank, initialize lowest rank to zero
+        // 2) prefix sum from lowest to highest rank, skipping lowest rank
+
+        type accum = 0 ;
+
+        if ( global_accum ) {
+          for ( int i = m_team_size ; i-- ; ) {
+            type & val = *((type*) m_exec.pool_rev( m_team_base_rev + i )->scratch_thread());
+            accum += val ;
+          }
+          accum = atomic_fetch_add( global_accum , accum );
+        }
+
+        for ( int i = m_team_size ; i-- ; ) {
+          type & val = *((type*) m_exec.pool_rev( m_team_base_rev + i )->scratch_thread());
+          const type offset = accum ;  
+          accum += val ;
+          val = offset ;
+        }
+
+        memory_fence();
+      }
+
+      team_fan_out();
+
+      return *work_value ;
+    }
+#endif
+
+  /** \brief  Intra-team exclusive prefix sum with team_rank() ordering.
+   *
+   *  The highest rank thread can compute the reduction total as
+   *    reduction_total = dev.team_scan( value ) + value ;
+   */
+  template< typename Type >
+  KOKKOS_INLINE_FUNCTION Type team_scan( const Type & value ) const
+    { return this-> template team_scan<Type>( value , 0 ); }
+
+#ifdef KOKKOS_HAVE_CXX11
+
+  /** \brief  Inter-thread parallel for. Executes op(iType i) for each i=0..N-1.
+   *
+   * The range i=0..N-1 is mapped to all threads of the the calling thread team.
+   * This functionality requires C++11 support.*/
+  template< typename iType, class Operation>
+  KOKKOS_INLINE_FUNCTION void team_par_for(const iType n, const Operation & op) const {
+    const int chunk = ((n+m_team_size-1)/m_team_size);
+    const int start = chunk*m_team_rank;
+    const int end = start+chunk<n?start+chunk:n;
+    for(int i=start; i<end ; i++) {
+      op(i);
+    }
+  }
+#endif
+
+  //----------------------------------------
+  // Private for the driver
+
+private:
+
+  typedef execution_space::scratch_memory_space space ;
+
+public:
+
+  template< class Arg0 , class Arg1 >
+  inline
+  OpenMPexecTeamMember( Impl::OpenMPexec & exec
+                      , const TeamPolicy< Arg0 , Arg1 , Kokkos::OpenMP > & team
+                      , const int shmem_size
+                      )
+    : m_exec( exec )
+    , m_team_shared(0,0)
+    , m_team_shmem( shmem_size )
+    , m_team_base_rev(0)
+    , m_team_rank_rev(0)
+    , m_team_rank(0)
+    , m_team_size( team.team_size() )
+    , m_league_rank(0)
+    , m_league_end(0)
+    , m_league_size( team.league_size() )
+    {
+      const int pool_rank_rev        = m_exec.pool_rank_rev();
+      const int pool_team_rank_rev   = pool_rank_rev % team.team_alloc();
+      const int pool_league_rank_rev = pool_rank_rev / team.team_alloc();
+      const int league_iter_end      = team.league_size() - pool_league_rank_rev * team.team_iter();
+
+      if ( pool_team_rank_rev < m_team_size && 0 < league_iter_end ) {
+        m_team_base_rev  = team.team_alloc() * pool_league_rank_rev ;
+        m_team_rank_rev  = pool_team_rank_rev ;
+        m_team_rank      = m_team_size - ( m_team_rank_rev + 1 );
+        m_league_end     = league_iter_end ;
+        m_league_rank    = league_iter_end > team.team_iter() ? league_iter_end - team.team_iter() : 0 ;
+        new( (void*) &m_team_shared ) space( ( (char*) m_exec.pool_rev(m_team_base_rev)->scratch_thread() ) + TEAM_REDUCE_SIZE , m_team_shmem );
+      }
+    }
+
+  bool valid() const
+    { return m_league_rank < m_league_end ; }
+
+  void next()
+    {
+      if ( ++m_league_rank < m_league_end ) {
+        team_barrier();
+        new( (void*) &m_team_shared ) space( ( (char*) m_exec.pool_rev(m_team_base_rev)->scratch_thread() ) + TEAM_REDUCE_SIZE , m_team_shmem );
+      }
+    }
+
+  static inline int team_reduce_size() { return TEAM_REDUCE_SIZE ; }
+};
+
+
+
+} // namespace Impl
+
+template< class Arg0 , class Arg1 >
+class TeamPolicy< Arg0 , Arg1 , Kokkos::OpenMP >
+{
+public:
+
+  //! Tag this class as a kokkos execution policy
+  typedef TeamPolicy      execution_policy ;
+
+  //! Execution space of this execution policy.
+  typedef Kokkos::OpenMP  execution_space ;
+
+  typedef typename
+    Impl::if_c< ! Impl::is_same< Kokkos::OpenMP , Arg0 >::value , Arg0 , Arg1 >::type
+      work_tag ;
+
+  //----------------------------------------
+
+  template< class FunctorType >
+  inline static
+  int team_size_max( const FunctorType & )
+    { return execution_space::thread_pool_size(1); }
+
+  template< class FunctorType >
+  inline static
+  int team_size_recommended( const FunctorType & )
+    { return execution_space::thread_pool_size(2); }
+
+  //----------------------------------------
+
+private:
+
+  int m_league_size ;
+  int m_team_size ;
+  int m_team_alloc ;
+  int m_team_iter ;
+
+  inline void init( const int league_size_request
+                  , const int team_size_request )
+    {
+      const int pool_size  = execution_space::thread_pool_size(0);
+      const int team_max   = execution_space::thread_pool_size(1);
+      const int team_grain = execution_space::thread_pool_size(2);
+
+      m_league_size = league_size_request ;
+
+      m_team_size = team_size_request < team_max ?
+                    team_size_request : team_max ;
+
+      // Round team size up to a multiple of 'team_gain'
+      const int team_size_grain = team_grain * ( ( m_team_size + team_grain - 1 ) / team_grain );
+      const int team_count      = pool_size / team_size_grain ;
+
+      // Constraint : pool_size = m_team_alloc * team_count
+      m_team_alloc = pool_size / team_count ;
+
+      // Maxumum number of iterations each team will take:
+      m_team_iter  = ( m_league_size + team_count - 1 ) / team_count ;
+    }
+
+public:
+
+  inline int team_size()   const { return m_team_size ; }
+  inline int league_size() const { return m_league_size ; }
+
+  /** \brief  Specify league size, request team size */
+  TeamPolicy( execution_space & , int league_size_request , int team_size_request , int vector_length_request = 1)
+    { init( league_size_request , team_size_request ); (void) vector_length_request; }
+
+  TeamPolicy( int league_size_request , int team_size_request , int vector_length_request = 1 )
+    { init( league_size_request , team_size_request ); (void) vector_length_request; }
+
+  inline int team_alloc() const { return m_team_alloc ; }
+  inline int team_iter()  const { return m_team_iter ; }
+
+  typedef Impl::OpenMPexecTeamMember member_type ;
+};
+
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+inline
+int OpenMP::thread_pool_size( int depth )
+{
+  return Impl::OpenMPexec::pool_size(depth);
+}
+
+KOKKOS_INLINE_FUNCTION
+int OpenMP::thread_pool_rank()
+{
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+  return Impl::OpenMPexec::m_map_rank[ omp_get_thread_num() ];
+#else
+  return -1 ;
+#endif
+}
+
+} // namespace Kokkos
+
+
+#ifdef KOKKOS_HAVE_CXX11
+
+namespace Kokkos {
+
+template<typename iType>
+KOKKOS_INLINE_FUNCTION
+Impl::TeamThreadLoopBoundariesStruct<iType,Impl::OpenMPexecTeamMember>
+  TeamThreadLoop(const Impl::OpenMPexecTeamMember& thread, const iType& count) {
+  return Impl::TeamThreadLoopBoundariesStruct<iType,Impl::OpenMPexecTeamMember>(thread,count);
+}
+
+template<typename iType>
+KOKKOS_INLINE_FUNCTION
+Impl::ThreadVectorLoopBoundariesStruct<iType,Impl::OpenMPexecTeamMember >
+  ThreadVectorLoop(const Impl::OpenMPexecTeamMember& thread, const iType& count) {
+  return Impl::ThreadVectorLoopBoundariesStruct<iType,Impl::OpenMPexecTeamMember >(thread,count);
+}
+
+KOKKOS_INLINE_FUNCTION
+Impl::ThreadSingleStruct<Impl::OpenMPexecTeamMember> PerTeam(const Impl::OpenMPexecTeamMember& thread) {
+  return Impl::ThreadSingleStruct<Impl::OpenMPexecTeamMember>(thread);
+}
+
+KOKKOS_INLINE_FUNCTION
+Impl::VectorSingleStruct<Impl::OpenMPexecTeamMember> PerThread(const Impl::OpenMPexecTeamMember& thread) {
+  return Impl::VectorSingleStruct<Impl::OpenMPexecTeamMember>(thread);
+}
+} // namespace Kokkos
+
+namespace Kokkos {
+
+  /** \brief  Inter-thread parallel_for. Executes lambda(iType i) for each i=0..N-1.
+   *
+   * The range i=0..N-1 is mapped to all threads of the the calling thread team.
+   * This functionality requires C++11 support.*/
+template<typename iType, class Lambda>
+KOKKOS_INLINE_FUNCTION
+void parallel_for(const Impl::TeamThreadLoopBoundariesStruct<iType,Impl::OpenMPexecTeamMember>& loop_boundaries, const Lambda& lambda) {
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment)
+    lambda(i);
+}
+
+/** \brief  Inter-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all threads of the the calling thread team and a summation of
+ * val is performed and put into result. This functionality requires C++11 support.*/
+template< typename iType, class Lambda, typename ValueType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce(const Impl::TeamThreadLoopBoundariesStruct<iType,Impl::OpenMPexecTeamMember>& loop_boundaries,
+                     const Lambda & lambda, ValueType& result) {
+
+  result = ValueType();
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    ValueType tmp = ValueType();
+    lambda(i,tmp);
+    result+=tmp;
+  }
+
+  result = loop_boundaries.thread.team_reduce(result,Impl::JoinAdd<ValueType>());
+}
+
+/** \brief  Intra-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a reduction of
+ * val is performed using JoinType(ValueType& val, const ValueType& update) and put into init_result.
+ * The input value of init_result is used as initializer for temporary variables of ValueType. Therefore
+ * the input value should be the neutral element with respect to the join operation (e.g. '0 for +-' or
+ * '1 for *'). This functionality requires C++11 support.*/
+template< typename iType, class Lambda, typename ValueType, class JoinType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce(const Impl::TeamThreadLoopBoundariesStruct<iType,Impl::OpenMPexecTeamMember>& loop_boundaries,
+                     const Lambda & lambda, const JoinType& join, ValueType& init_result) {
+
+  ValueType result = init_result;
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    ValueType tmp = ValueType();
+    lambda(i,tmp);
+    join(result,tmp);
+  }
+
+  init_result = loop_boundaries.thread.team_reduce(result,join);
+}
+
+} //namespace Kokkos
+
+
+namespace Kokkos {
+/** \brief  Intra-thread vector parallel_for. Executes lambda(iType i) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes of the the calling thread.
+ * This functionality requires C++11 support.*/
+template<typename iType, class Lambda>
+KOKKOS_INLINE_FUNCTION
+void parallel_for(const Impl::ThreadVectorLoopBoundariesStruct<iType,Impl::OpenMPexecTeamMember >&
+    loop_boundaries, const Lambda& lambda) {
+  #ifdef KOKKOS_HAVE_PRAGMA_IVDEP
+  #pragma ivdep
+  #endif
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment)
+    lambda(i);
+}
+
+/** \brief  Intra-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a summation of
+ * val is performed and put into result. This functionality requires C++11 support.*/
+template< typename iType, class Lambda, typename ValueType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce(const Impl::ThreadVectorLoopBoundariesStruct<iType,Impl::OpenMPexecTeamMember >&
+      loop_boundaries, const Lambda & lambda, ValueType& result) {
+  result = ValueType();
+#ifdef KOKKOS_HAVE_PRAGMA_IVDEP
+#pragma ivdep
+#endif
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    ValueType tmp = ValueType();
+    lambda(i,tmp);
+    result+=tmp;
+  }
+}
+
+/** \brief  Intra-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a reduction of
+ * val is performed using JoinType(ValueType& val, const ValueType& update) and put into init_result.
+ * The input value of init_result is used as initializer for temporary variables of ValueType. Therefore
+ * the input value should be the neutral element with respect to the join operation (e.g. '0 for +-' or
+ * '1 for *'). This functionality requires C++11 support.*/
+template< typename iType, class Lambda, typename ValueType, class JoinType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce(const Impl::ThreadVectorLoopBoundariesStruct<iType,Impl::OpenMPexecTeamMember >&
+      loop_boundaries, const Lambda & lambda, const JoinType& join, ValueType& init_result) {
+
+  ValueType result = init_result;
+#ifdef KOKKOS_HAVE_PRAGMA_IVDEP
+#pragma ivdep
+#endif
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    ValueType tmp = ValueType();
+    lambda(i,tmp);
+    join(result,tmp);
+  }
+  init_result = result;
+}
+
+/** \brief  Intra-thread vector parallel exclusive prefix sum. Executes lambda(iType i, ValueType & val, bool final)
+ *          for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes in the thread and a scan operation is performed.
+ * Depending on the target execution space the operator might be called twice: once with final=false
+ * and once with final=true. When final==true val contains the prefix sum value. The contribution of this
+ * "i" needs to be added to val no matter whether final==true or not. In a serial execution
+ * (i.e. team_size==1) the operator is only called once with final==true. Scan_val will be set
+ * to the final sum value over all vector lanes.
+ * This functionality requires C++11 support.*/
+template< typename iType, class FunctorType >
+KOKKOS_INLINE_FUNCTION
+void parallel_scan(const Impl::ThreadVectorLoopBoundariesStruct<iType,Impl::OpenMPexecTeamMember >&
+      loop_boundaries, const FunctorType & lambda) {
+
+  typedef Kokkos::Impl::FunctorValueTraits< FunctorType , void > ValueTraits ;
+  typedef typename ValueTraits::value_type value_type ;
+
+  value_type scan_val = value_type();
+
+#ifdef KOKKOS_HAVE_PRAGMA_IVDEP
+#pragma ivdep
+#endif
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    lambda(i,scan_val,true);
+  }
+}
+
+} // namespace Kokkos
+
+namespace Kokkos {
+
+template<class FunctorType>
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::VectorSingleStruct<Impl::OpenMPexecTeamMember>& single_struct, const FunctorType& lambda) {
+  lambda();
+}
+
+template<class FunctorType>
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::ThreadSingleStruct<Impl::OpenMPexecTeamMember>& single_struct, const FunctorType& lambda) {
+  if(single_struct.team_member.team_rank()==0) lambda();
+}
+
+template<class FunctorType, class ValueType>
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::VectorSingleStruct<Impl::OpenMPexecTeamMember>& single_struct, const FunctorType& lambda, ValueType& val) {
+  lambda(val);
+}
+
+template<class FunctorType, class ValueType>
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::ThreadSingleStruct<Impl::OpenMPexecTeamMember>& single_struct, const FunctorType& lambda, ValueType& val) {
+  if(single_struct.team_member.team_rank()==0) {
+    lambda(val);
+  }
+  single_struct.team_member.team_broadcast(val,0);
+}
+}
+
+#endif // KOKKOS_HAVE_CXX11
+
+#endif /* #ifndef KOKKOS_OPENMPEXEC_HPP */
+
diff --git a/lib/kokkos/core/src/Qthread/Kokkos_QthreadExec.cpp b/lib/kokkos/core/src/Qthread/Kokkos_QthreadExec.cpp
new file mode 100755
index 0000000000..ca76784a5c
--- /dev/null
+++ b/lib/kokkos/core/src/Qthread/Kokkos_QthreadExec.cpp
@@ -0,0 +1,380 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <Kokkos_Core_fwd.hpp>
+
+#if defined( KOKKOS_HAVE_QTHREAD )
+
+#include <stdio.h>
+#include <stdlib.h>
+#include <iostream>
+#include <sstream>
+#include <utility>
+#include <Kokkos_Qthread.hpp>
+#include <Kokkos_Atomic.hpp>
+#include <impl/Kokkos_Error.hpp>
+
+#define QTHREAD_LOCAL_PRIORITY
+
+#include <qthread/qthread.h>
+
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+namespace {
+
+enum { MAXIMUM_QTHREAD_WORKERS = 1024 };
+
+/** s_exec is indexed by the reverse rank of the workers
+ *  for faster fan-in / fan-out lookups
+ *  [ n - 1 , n - 2 , ... , 0 ]
+ */
+QthreadExec * s_exec[ MAXIMUM_QTHREAD_WORKERS ];
+
+int  s_number_shepherds            = 0 ;
+int  s_number_workers_per_shepherd = 0 ;
+int  s_number_workers              = 0 ;
+
+inline
+QthreadExec ** worker_exec()
+{
+  return s_exec + s_number_workers - ( qthread_shep() * s_number_workers_per_shepherd + qthread_worker_local(NULL) + 1 );
+}
+
+const int s_base_size = QthreadExec::align_alloc( sizeof(QthreadExec) );
+
+int s_worker_reduce_end   = 0 ; /* End of worker reduction memory    */
+int s_worker_shared_end   = 0 ; /* Total of worker scratch memory    */
+int s_worker_shared_begin = 0 ; /* Beginning of worker shared memory */
+
+QthreadExecFunctionPointer s_active_function = 0 ;
+const void               * s_active_function_arg = 0 ;
+
+} /* namespace */
+} /* namespace Impl */
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+void Qthread::initialize( int thread_count )
+{
+  // Environment variable: QTHREAD_NUM_SHEPHERDS
+  // Environment variable: QTHREAD_NUM_WORKERS_PER_SHEP
+  // Environment variable: QTHREAD_HWPAR
+
+  {
+    char buffer[256];
+    snprintf(buffer,sizeof(buffer),"QTHREAD_HWPAR=%d",thread_count);
+    putenv(buffer);
+  }
+
+  const bool ok_init = ( QTHREAD_SUCCESS == qthread_initialize() ) &&
+                       ( thread_count    == qthread_num_shepherds() * qthread_num_workers_local(NO_SHEPHERD) ) &&
+                       ( thread_count    == qthread_num_workers() );
+
+  bool ok_symmetry = true ;
+
+  if ( ok_init ) {
+    Impl::s_number_shepherds            = qthread_num_shepherds();
+    Impl::s_number_workers_per_shepherd = qthread_num_workers_local(NO_SHEPHERD);
+    Impl::s_number_workers              = Impl::s_number_shepherds * Impl::s_number_workers_per_shepherd ;
+
+    for ( int i = 0 ; ok_symmetry && i < Impl::s_number_shepherds ; ++i ) {
+      ok_symmetry = ( Impl::s_number_workers_per_shepherd == qthread_num_workers_local(i) );
+    }
+  }
+
+  if ( ! ok_init || ! ok_symmetry ) {
+    std::ostringstream msg ;
+
+    msg << "Kokkos::Qthread::initialize(" << thread_count << ") FAILED" ;
+    msg << " : qthread_num_shepherds = " << qthread_num_shepherds();
+    msg << " : qthread_num_workers_per_shepherd = " << qthread_num_workers_local(NO_SHEPHERD);
+    msg << " : qthread_num_workers = " << qthread_num_workers();
+
+    if ( ! ok_symmetry ) {
+      msg << " : qthread_num_workers_local = {" ;
+      for ( int i = 0 ; i < Impl::s_number_shepherds ; ++i ) {
+        msg << " " << qthread_num_workers_local(i) ;
+      }
+      msg << " }" ;
+    }
+
+    Impl::s_number_workers   = 0 ;
+    Impl::s_number_shepherds = 0 ;
+    Impl::s_number_workers_per_shepherd = 0 ;
+
+    if ( ok_init ) { qthread_finalize(); }
+
+    Kokkos::Impl::throw_runtime_exception( msg.str() );
+  }
+
+  Impl::QthreadExec::resize_worker_scratch( 256 , 256 );
+}
+
+void Qthread::finalize()
+{
+  Impl::QthreadExec::clear_workers();
+
+  if ( Impl::s_number_workers ) {
+    qthread_finalize();
+  }
+
+  Impl::s_number_workers    = 0 ;
+  Impl::s_number_shepherds  = 0 ;
+  Impl::s_number_workers_per_shepherd = 0 ;
+}
+
+void Qthread::print_configuration( std::ostream & s , const bool detail )
+{
+  s << "Kokkos::Qthread {"
+    << " num_shepherds(" << Impl::s_number_shepherds << ")"
+    << " num_workers_per_shepherd(" << Impl::s_number_workers_per_shepherd << ")"
+    << " }" << std::endl ;
+}
+
+Qthread & Qthread::instance( int )
+{
+  static Qthread q ;
+  return q ;
+}
+
+void Qthread::fence()
+{
+}
+
+int Qthread::shepherd_size() const { return Impl::s_number_shepherds ; }
+int Qthread::shepherd_worker_size() const { return Impl::s_number_workers_per_shepherd ; }
+
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+namespace {
+
+aligned_t driver_exec_all( void * arg )
+{
+  (*s_active_function)( ** worker_exec() , s_active_function_arg );
+
+  return 0 ;
+}
+
+aligned_t driver_resize_worker_scratch( void * arg )
+{
+  static volatile int lock_begin = 0 ;
+  static volatile int lock_end   = 0 ;
+
+  QthreadExec ** const exec = worker_exec();
+
+  //----------------------------------------
+  // Serialize allocation for thread safety
+
+  while ( ! atomic_compare_exchange_strong( & lock_begin , 0 , 1 ) ); // Spin wait to claim lock
+
+  const bool ok = 0 == *exec ;
+
+  if ( ok ) { *exec = (QthreadExec *) malloc( s_base_size + s_worker_shared_end ); }
+
+  lock_begin = 0 ; // release lock
+
+  if ( ok ) { new( *exec ) QthreadExec(); }
+
+  //----------------------------------------
+  // Wait for all calls to complete to insure that each worker has executed.
+
+  if ( s_number_workers == 1 + atomic_fetch_add( & lock_end , 1 ) ) { lock_end = 0 ; }
+
+  while ( lock_end );
+
+  //----------------------------------------
+
+  return 0 ;
+}
+
+void verify_is_process( const char * const label , bool not_active = false )
+{
+  const bool not_process = 0 != qthread_shep() || 0 != qthread_worker_local(NULL);
+  const bool is_active   = not_active && ( s_active_function || s_active_function_arg );
+
+  if ( not_process || is_active ) {
+    std::string msg( label );
+    msg.append( " : FAILED" );
+    if ( not_process ) msg.append(" : not called by main process");
+    if ( is_active )   msg.append(" : parallel execution in progress");
+    Kokkos::Impl::throw_runtime_exception( msg );
+  }
+}
+
+}
+
+QthreadExec::QthreadExec()
+{
+  const int shepherd_rank        = qthread_shep();
+  const int shepherd_worker_rank = qthread_worker_local(NULL);
+  const int worker_rank          = shepherd_rank * s_number_workers_per_shepherd + shepherd_worker_rank ;
+
+  m_worker_base          = s_exec ;
+  m_shepherd_base        = s_exec + s_number_workers_per_shepherd * ( ( s_number_shepherds - ( shepherd_rank + 1 ) ) );
+  m_scratch_alloc        = ( (unsigned char *) this ) + s_base_size ;
+  m_reduce_end           = s_worker_reduce_end ;
+  m_shepherd_rank        = shepherd_rank ;
+  m_shepherd_size        = s_number_shepherds ;
+  m_shepherd_worker_rank = shepherd_worker_rank ;
+  m_shepherd_worker_size = s_number_workers_per_shepherd ;
+  m_worker_rank          = worker_rank ;
+  m_worker_size          = s_number_workers ;
+  m_worker_state         = QthreadExec::Active ;
+}
+
+void QthreadExec::clear_workers()
+{
+  for ( int iwork = 0 ; iwork < s_number_workers ; ++iwork ) {
+    free( s_exec[iwork] );
+    s_exec[iwork] = 0 ;
+  }
+}
+
+void QthreadExec::shared_reset( Qthread::scratch_memory_space & space )
+{
+  new( & space )
+    Qthread::scratch_memory_space(
+      ((unsigned char *) (**m_shepherd_base).m_scratch_alloc ) + s_worker_shared_begin ,
+      s_worker_shared_end - s_worker_shared_begin
+    );
+}
+
+void QthreadExec::resize_worker_scratch( const int reduce_size , const int shared_size )
+{
+  const int exec_all_reduce_alloc = align_alloc( reduce_size );
+  const int shepherd_scan_alloc   = align_alloc( 8 );
+  const int shepherd_shared_end   = exec_all_reduce_alloc + shepherd_scan_alloc + align_alloc( shared_size );
+
+  if ( s_worker_reduce_end < exec_all_reduce_alloc ||
+       s_worker_shared_end < shepherd_shared_end ) {
+
+    // Clear current worker memory before allocating new worker memory
+    clear_workers();
+
+    // Increase the buffers to an aligned allocation
+    s_worker_reduce_end   = exec_all_reduce_alloc ;
+    s_worker_shared_begin = exec_all_reduce_alloc + shepherd_scan_alloc ;
+    s_worker_shared_end   = shepherd_shared_end ;
+
+    // Need to query which shepherd this main 'process' is running...
+
+    // Have each worker resize its memory for proper first-touch
+    for ( int jshep = 0 ; jshep < s_number_shepherds ; ++jshep ) {
+    for ( int i = jshep ? 0 : 1 ; i < s_number_workers_per_shepherd ; ++i ) {
+
+      // Unit tests hang with this call:
+      //
+      // qthread_fork_to_local_priority( driver_resize_workers , NULL , NULL , jshep );
+      //
+
+      qthread_fork_to( driver_resize_worker_scratch , NULL , NULL , jshep );
+    }}
+
+    driver_resize_worker_scratch( NULL );
+
+    // Verify all workers allocated
+
+    bool ok = true ;
+    for ( int iwork = 0 ; ok && iwork < s_number_workers ; ++iwork ) { ok = 0 != s_exec[iwork] ; }
+
+    if ( ! ok ) {
+      std::ostringstream msg ;
+      msg << "Kokkos::Impl::QthreadExec::resize : FAILED for workers {" ;
+      for ( int iwork = 0 ; iwork < s_number_workers ; ++iwork ) {
+         if ( 0 == s_exec[iwork] ) { msg << " " << ( s_number_workers - ( iwork + 1 ) ); }
+      }
+      msg << " }" ;
+      Kokkos::Impl::throw_runtime_exception( msg.str() );
+    }
+  }
+}
+
+void QthreadExec::exec_all( Qthread & , QthreadExecFunctionPointer func , const void * arg )
+{
+  verify_is_process("QthreadExec::exec_all(...)",true);
+
+  s_active_function     = func ;
+  s_active_function_arg = arg ;
+
+  // Need to query which shepherd this main 'process' is running...
+ 
+  const int main_shep = qthread_shep();
+
+  for ( int jshep = 0 , iwork = 0 ; jshep < s_number_shepherds ; ++jshep ) {
+  for ( int i = jshep != main_shep ? 0 : 1 ; i < s_number_workers_per_shepherd ; ++i , ++iwork ) {
+
+    // Unit tests hang with this call:
+    //
+    // qthread_fork_to_local_priority( driver_exec_all , NULL , NULL , jshep );
+    //
+
+    qthread_fork_to( driver_exec_all , NULL , NULL , jshep );
+  }}
+
+  driver_exec_all( NULL );
+
+  s_active_function     = 0 ;
+  s_active_function_arg = 0 ;
+}
+
+void * QthreadExec::exec_all_reduce_result()
+{
+  return s_exec[0]->m_scratch_alloc ;
+}
+
+} /* namespace Impl */
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+
+#endif /* #if defined( KOKKOS_HAVE_QTHREAD ) */
+
diff --git a/lib/kokkos/core/src/Qthread/Kokkos_QthreadExec.hpp b/lib/kokkos/core/src/Qthread/Kokkos_QthreadExec.hpp
new file mode 100755
index 0000000000..5ed544c130
--- /dev/null
+++ b/lib/kokkos/core/src/Qthread/Kokkos_QthreadExec.hpp
@@ -0,0 +1,580 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_QTHREADEXEC_HPP
+#define KOKKOS_QTHREADEXEC_HPP
+
+#include <impl/Kokkos_spinwait.hpp>
+
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+//----------------------------------------------------------------------------
+
+class QthreadExec ;
+
+typedef void (*QthreadExecFunctionPointer)( QthreadExec & , const void * );
+
+class QthreadExec {
+private:
+
+  enum { Inactive = 0 , Active = 1 };
+
+  const QthreadExec * const * m_worker_base ;
+  const QthreadExec * const * m_shepherd_base ;
+
+  void  * m_scratch_alloc ;  ///< Scratch memory [ reduce , team , shared ]
+  int     m_reduce_end ;     ///< End of scratch reduction memory
+
+  int     m_shepherd_rank ;
+  int     m_shepherd_size ;
+
+  int     m_shepherd_worker_rank ;
+  int     m_shepherd_worker_size ;
+
+  /*
+   *  m_worker_rank = m_shepherd_rank * m_shepherd_worker_size + m_shepherd_worker_rank
+   *  m_worker_size = m_shepherd_size * m_shepherd_worker_size
+   */
+  int     m_worker_rank ;
+  int     m_worker_size ;
+
+  int mutable volatile m_worker_state ;
+
+
+  friend class Kokkos::Qthread ;
+
+  ~QthreadExec();
+  QthreadExec( const QthreadExec & );
+  QthreadExec & operator = ( const QthreadExec & );
+
+public:
+
+  QthreadExec();
+
+  /** Execute the input function on all available Qthread workers */
+  static void exec_all( Qthread & , QthreadExecFunctionPointer , const void * );
+
+  //----------------------------------------
+  /** Barrier across all workers participating in the 'exec_all' */
+  void exec_all_barrier() const
+    {
+      const int rev_rank = m_worker_size - ( m_worker_rank + 1 );
+
+      int n , j ;
+
+      for ( n = 1 ; ( ! ( rev_rank & n ) ) && ( ( j = rev_rank + n ) < m_worker_size ) ; n <<= 1 ) {
+        Impl::spinwait( m_worker_base[j]->m_worker_state , QthreadExec::Active );
+      }
+
+      if ( rev_rank ) {
+        m_worker_state = QthreadExec::Inactive ;
+        Impl::spinwait( m_worker_state , QthreadExec::Inactive );
+      }
+    
+      for ( n = 1 ; ( ! ( rev_rank & n ) ) && ( ( j = rev_rank + n ) < m_worker_size ) ; n <<= 1 ) {
+        m_worker_base[j]->m_worker_state = QthreadExec::Active ;
+      }
+    }
+
+  /** Barrier across workers within the shepherd with rank < team_rank */
+  void shepherd_barrier( const int team_size ) const
+    {
+      if ( m_shepherd_worker_rank < team_size ) {
+
+        const int rev_rank = team_size - ( m_shepherd_worker_rank + 1 );
+
+        int n , j ;
+
+        for ( n = 1 ; ( ! ( rev_rank & n ) ) && ( ( j = rev_rank + n ) < team_size ) ; n <<= 1 ) {
+          Impl::spinwait( m_shepherd_base[j]->m_worker_state , QthreadExec::Active );
+        }
+
+        if ( rev_rank ) {
+          m_worker_state = QthreadExec::Inactive ;
+          Impl::spinwait( m_worker_state , QthreadExec::Inactive );
+        }
+    
+        for ( n = 1 ; ( ! ( rev_rank & n ) ) && ( ( j = rev_rank + n ) < team_size ) ; n <<= 1 ) {
+          m_shepherd_base[j]->m_worker_state = QthreadExec::Active ;
+        }
+      }
+    }
+
+  //----------------------------------------
+  /** Reduce across all workers participating in the 'exec_all' */
+  template< class FunctorType , class ArgTag >
+  inline
+  void exec_all_reduce( const FunctorType & func ) const
+    {
+      typedef Kokkos::Impl::FunctorValueJoin< FunctorType , ArgTag > ValueJoin ;
+      typedef Kokkos::Impl::FunctorValueOps<  FunctorType , ArgTag > ValueOps ;
+
+      const int rev_rank = m_worker_size - ( m_worker_rank + 1 );
+
+      int n , j ;
+
+      for ( n = 1 ; ( ! ( rev_rank & n ) ) && ( ( j = rev_rank + n ) < m_worker_size ) ; n <<= 1 ) {
+        const QthreadExec & fan = *m_worker_base[j];
+
+        Impl::spinwait( fan.m_worker_state , QthreadExec::Active );
+
+        ValueJoin::join( func , m_scratch_alloc , fan.m_scratch_alloc );
+      }
+
+      if ( rev_rank ) {
+        m_worker_state = QthreadExec::Inactive ;
+        Impl::spinwait( m_worker_state , QthreadExec::Inactive );
+      }
+    
+      for ( n = 1 ; ( ! ( rev_rank & n ) ) && ( ( j = rev_rank + n ) < m_worker_size ) ; n <<= 1 ) {
+        m_worker_base[j]->m_worker_state = QthreadExec::Active ;
+      }
+    }
+
+  //----------------------------------------
+  /** Scall across all workers participating in the 'exec_all' */
+  template< class FunctorType , class ArgTag >
+  inline
+  void exec_all_scan( const FunctorType & func ) const
+    {
+      typedef Kokkos::Impl::FunctorValueInit<   FunctorType , ArgTag > ValueInit ;
+      typedef Kokkos::Impl::FunctorValueJoin<   FunctorType , ArgTag > ValueJoin ;
+      typedef Kokkos::Impl::FunctorValueOps<    FunctorType , ArgTag > ValueOps ;
+
+      const int rev_rank = m_worker_size - ( m_worker_rank + 1 );
+
+      int n , j ;
+
+      for ( n = 1 ; ( ! ( rev_rank & n ) ) && ( ( j = rev_rank + n ) < m_worker_size ) ; n <<= 1 ) {
+        Impl::spinwait( m_worker_base[j]->m_worker_state , QthreadExec::Active );
+      }
+
+      if ( rev_rank ) {
+        m_worker_state = QthreadExec::Inactive ;
+        Impl::spinwait( m_worker_state , QthreadExec::Inactive );
+      }
+      else {
+        // Root thread scans across values before releasing threads
+        // Worker data is in reverse order, so m_worker_base[0] is the 
+        // highest ranking thread.
+
+        // Copy from lower ranking to higher ranking worker.
+        for ( int i = 1 ; i < n ; ++i ) {
+          ValueOps::copy( func , m_worker_base[i-1]->m_scratch_alloc
+                           , m_worker_base[i]->m_scratch_alloc );
+        }
+
+        ValueInit::init( func , m_worker_base[n-1]->m_scratch_alloc );
+
+        // Join from lower ranking to higher ranking worker.
+        // Value at m_worker_base[n-1] is zero so skip adding it to m_worker_base[n-2].
+        for ( int i = n - 1 ; --i ; ) {
+          ValueJoin::join( func , m_worker_base[i-1]->m_scratch_alloc , m_worker_base[i]->m_scratch_alloc );
+        }
+      }
+    
+      for ( n = 1 ; ( ! ( rev_rank & n ) ) && ( ( j = rev_rank + n ) < m_worker_size ) ; n <<= 1 ) {
+        m_worker_base[j]->m_worker_state = QthreadExec::Active ;
+      }
+    }
+
+  //----------------------------------------
+
+  template< class Type>
+  inline
+  volatile Type * shepherd_team_scratch_value() const
+    { return (volatile Type*)(((unsigned char *) m_scratch_alloc) + m_reduce_end); }
+
+  template< class Type >
+  inline
+  Type shepherd_reduce( const int team_size , const Type & value ) const
+    {
+      *shepherd_team_scratch_value<Type>() = value ;
+
+      memory_fence();
+
+      const int rev_rank = team_size - ( m_shepherd_worker_rank + 1 );
+
+      int n , j ;
+
+      for ( n = 1 ; ( ! ( rev_rank & n ) ) && ( ( j = rev_rank + n ) < team_size ) ; n <<= 1 ) {
+        Impl::spinwait( m_shepherd_base[j]->m_worker_state , QthreadExec::Active );
+      }
+
+      if ( rev_rank ) {
+        m_worker_state = QthreadExec::Inactive ;
+        Impl::spinwait( m_worker_state , QthreadExec::Inactive );
+      }
+      else {
+        Type & accum = * m_shepherd_base[0]->shepherd_team_scratch_value<Type>();
+        for ( int i = 1 ; i < n ; ++i ) {
+          accum += * m_shepherd_base[i]->shepherd_team_scratch_value<Type>();
+        }
+        for ( int i = 1 ; i < n ; ++i ) {
+          * m_shepherd_base[i]->shepherd_team_scratch_value<Type>() = accum ;
+        }
+
+        memory_fence();
+      }
+
+      for ( n = 1 ; ( ! ( rev_rank & n ) ) && ( ( j = rev_rank + n ) < team_size ) ; n <<= 1 ) {
+        m_shepherd_base[j]->m_worker_state = QthreadExec::Active ;
+      }
+
+      return *shepherd_team_scratch_value<Type>();
+    }
+
+  template< class JoinOp >
+  inline
+  typename JoinOp::value_type
+    shepherd_reduce( const int team_size
+                   , const typename JoinOp::value_type & value
+                   , const JoinOp & op ) const
+    {
+      typedef typename JoinOp::value_type Type ;
+
+      *shepherd_team_scratch_value<Type>() = value ;
+
+      memory_fence();
+
+      const int rev_rank = team_size - ( m_shepherd_worker_rank + 1 );
+
+      int n , j ;
+
+      for ( n = 1 ; ( ! ( rev_rank & n ) ) && ( ( j = rev_rank + n ) < team_size ) ; n <<= 1 ) {
+        Impl::spinwait( m_shepherd_base[j]->m_worker_state , QthreadExec::Active );
+      }
+
+      if ( rev_rank ) {
+        m_worker_state = QthreadExec::Inactive ;
+        Impl::spinwait( m_worker_state , QthreadExec::Inactive );
+      }
+      else {
+        volatile Type & accum = * m_shepherd_base[0]->shepherd_team_scratch_value<Type>();
+        for ( int i = 1 ; i < n ; ++i ) {
+          op.join( accum , * m_shepherd_base[i]->shepherd_team_scratch_value<Type>() );
+        }
+        for ( int i = 1 ; i < n ; ++i ) {
+          * m_shepherd_base[i]->shepherd_team_scratch_value<Type>() = accum ;
+        }
+
+        memory_fence();
+      }
+
+      for ( n = 1 ; ( ! ( rev_rank & n ) ) && ( ( j = rev_rank + n ) < team_size ) ; n <<= 1 ) {
+        m_shepherd_base[j]->m_worker_state = QthreadExec::Active ;
+      }
+
+      return *shepherd_team_scratch_value<Type>();
+    }
+
+  template< class Type >
+  inline
+  Type shepherd_scan( const int team_size
+                    , const Type & value
+                    ,       Type * const global_value = 0 ) const
+    {
+      *shepherd_team_scratch_value<Type>() = value ;
+
+      memory_fence();
+
+      const int rev_rank = team_size - ( m_shepherd_worker_rank + 1 );
+
+      int n , j ;
+
+      for ( n = 1 ; ( ! ( rev_rank & n ) ) && ( ( j = rev_rank + n ) < team_size ) ; n <<= 1 ) {
+        Impl::spinwait( m_shepherd_base[j]->m_worker_state , QthreadExec::Active );
+      }
+
+      if ( rev_rank ) {
+        m_worker_state = QthreadExec::Inactive ;
+        Impl::spinwait( m_worker_state , QthreadExec::Inactive );
+      }
+      else {
+        // Root thread scans across values before releasing threads
+        // Worker data is in reverse order, so m_shepherd_base[0] is the 
+        // highest ranking thread.
+
+        // Copy from lower ranking to higher ranking worker.
+
+        Type accum = * m_shepherd_base[0]->shepherd_team_scratch_value<Type>();
+        for ( int i = 1 ; i < n ; ++i ) {
+          const Type tmp = * m_shepherd_base[i]->shepherd_team_scratch_value<Type>();
+          accum += tmp ;
+          * m_shepherd_base[i-1]->shepherd_team_scratch_value<Type>() = tmp ;
+        }
+
+        * m_shepherd_base[n-1]->shepherd_team_scratch_value<Type>() =
+          global_value ? atomic_fetch_add( global_value , accum ) : 0 ;
+
+        // Join from lower ranking to higher ranking worker.
+        for ( int i = n ; --i ; ) {
+          * m_shepherd_base[i-1]->shepherd_team_scratch_value<Type>() += * m_shepherd_base[i]->shepherd_team_scratch_value<Type>();
+        }
+
+        memory_fence();
+      }
+    
+      for ( n = 1 ; ( ! ( rev_rank & n ) ) && ( ( j = rev_rank + n ) < team_size ) ; n <<= 1 ) {
+        m_shepherd_base[j]->m_worker_state = QthreadExec::Active ;
+      }
+
+      return *shepherd_team_scratch_value<Type>();
+    }
+
+  //----------------------------------------
+
+  static inline
+  int align_alloc( int size )
+    {
+      enum { ALLOC_GRAIN = 1 << 6 /* power of two, 64bytes */};
+      enum { ALLOC_GRAIN_MASK = ALLOC_GRAIN - 1 };
+      return ( size + ALLOC_GRAIN_MASK ) & ~ALLOC_GRAIN_MASK ;
+    }
+
+  void shared_reset( Qthread::scratch_memory_space & );
+
+  void * exec_all_reduce_value() const { return m_scratch_alloc ; }
+
+  static void * exec_all_reduce_result();
+
+  static void resize_worker_scratch( const int reduce_size , const int shared_size );
+  static void clear_workers();
+
+  //----------------------------------------
+
+  inline int worker_rank() const { return m_worker_rank ; }
+  inline int worker_size() const { return m_worker_size ; }
+  inline int shepherd_worker_rank() const { return m_shepherd_worker_rank ; }
+  inline int shepherd_worker_size() const { return m_shepherd_worker_size ; }
+  inline int shepherd_rank() const { return m_shepherd_rank ; }
+  inline int shepherd_size() const { return m_shepherd_size ; }
+};
+
+} /* namespace Impl */
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+class QthreadTeamPolicyMember {
+private:
+
+  typedef Kokkos::Qthread                        execution_space ;
+  typedef execution_space::scratch_memory_space  scratch_memory_space ;
+
+
+        Impl::QthreadExec   & m_exec ;
+  scratch_memory_space        m_team_shared ;
+  const int                   m_team_size ;
+  const int                   m_team_rank ;
+  const int                   m_league_size ;
+  const int                   m_league_end ;
+        int                   m_league_rank ;
+
+public:
+
+  KOKKOS_INLINE_FUNCTION
+  const scratch_memory_space & team_shmem() const { return m_team_shared ; }
+
+  KOKKOS_INLINE_FUNCTION int league_rank() const { return m_league_rank ; }
+  KOKKOS_INLINE_FUNCTION int league_size() const { return m_league_size ; }
+  KOKKOS_INLINE_FUNCTION int team_rank() const { return m_team_rank ; }
+  KOKKOS_INLINE_FUNCTION int team_size() const { return m_team_size ; }
+
+  KOKKOS_INLINE_FUNCTION void team_barrier() const
+#if ! defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+    {}
+#else
+    { m_exec.shepherd_barrier( m_team_size ); }
+#endif
+
+  template< typename Type >
+  KOKKOS_INLINE_FUNCTION Type team_reduce( const Type & value ) const
+#if ! defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+    { return Type(); }
+#else
+    { return m_exec.template shepherd_reduce<Type>( m_team_size , value ); }
+#endif
+
+  template< typename JoinOp >
+  KOKKOS_INLINE_FUNCTION typename JoinOp::value_type
+    team_reduce( const typename JoinOp::value_type & value
+               , const JoinOp & op ) const
+#if ! defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+    { return typename JoinOp::value_type(); }
+#else
+    { return m_exec.template shepherd_reduce<JoinOp>( m_team_size , value , op ); }
+#endif
+
+  /** \brief  Intra-team exclusive prefix sum with team_rank() ordering.
+   *
+   *  The highest rank thread can compute the reduction total as
+   *    reduction_total = dev.team_scan( value ) + value ;
+   */
+  template< typename Type >
+  KOKKOS_INLINE_FUNCTION Type team_scan( const Type & value ) const
+#if ! defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+    { return Type(); }
+#else
+    { return m_exec.template shepherd_scan<Type>( m_team_size , value ); }
+#endif
+
+  /** \brief  Intra-team exclusive prefix sum with team_rank() ordering
+   *          with intra-team non-deterministic ordering accumulation.
+   *
+   *  The global inter-team accumulation value will, at the end of the
+   *  league's parallel execution, be the scan's total.
+   *  Parallel execution ordering of the league's teams is non-deterministic.
+   *  As such the base value for each team's scan operation is similarly
+   *  non-deterministic.
+   */
+  template< typename Type >
+  KOKKOS_INLINE_FUNCTION Type team_scan( const Type & value , Type * const global_accum ) const
+#if ! defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+    { return Type(); }
+#else
+    { return m_exec.template shepherd_scan<Type>( m_team_size , value , global_accum ); }
+#endif
+
+  //----------------------------------------
+  // Private for the driver ( for ( member_type i(exec,team); i ; i.next_team() ) { ... }
+
+  // Initialize
+  template< class Arg0 , class Arg1 >
+  QthreadTeamPolicyMember( Impl::QthreadExec & exec , const TeamPolicy<Arg0,Arg1,Qthread> & team )
+    : m_exec( exec )
+    , m_team_shared(0,0)
+    , m_team_size(   team.m_team_size )
+    , m_team_rank(   exec.shepherd_worker_rank() )
+    , m_league_size( team.m_league_size )
+    , m_league_end(  team.m_league_size - team.m_shepherd_iter * ( exec.shepherd_size() - ( exec.shepherd_rank() + 1 ) ) )
+    , m_league_rank( m_league_end > team.m_shepherd_iter ? m_league_end - team.m_shepherd_iter : 0 )
+  {
+    m_exec.shared_reset( m_team_shared );
+  }
+
+  // Continue
+  operator bool () const { return m_league_rank < m_league_end ; }
+
+  // iterate
+  void next_team() { ++m_league_rank ; m_exec.shared_reset( m_team_shared ); }
+};
+
+} // namespace Impl
+
+template< class Arg0 , class Arg1 >
+class TeamPolicy< Arg0 , Arg1 , Kokkos::Qthread >
+{
+private:
+
+  const int m_league_size ;
+  const int m_team_size ;
+  const int m_shepherd_iter ;
+
+public:
+
+  //! Tag this class as a kokkos execution policy
+  typedef TeamPolicy  execution_policy ;
+  typedef Qthread     execution_space ;
+
+  typedef typename
+    Impl::if_c< ! Impl::is_same< Kokkos::Qthread , Arg0 >::value , Arg0 , Arg1 >::type
+      work_tag ;
+
+  //----------------------------------------
+
+  template< class FunctorType >
+  inline static
+  int team_size_max( const FunctorType & )
+    { return Qthread::instance().shepherd_worker_size(); }
+
+  template< class FunctorType >
+  static int team_size_recommended( const FunctorType & f )
+    { return team_size_max( f ); }
+
+  //----------------------------------------
+
+  inline int team_size()   const { return m_team_size ; }
+  inline int league_size() const { return m_league_size ; }
+
+  // One active team per shepherd
+  TeamPolicy( Kokkos::Qthread & q
+            , const int league_size
+            , const int team_size
+            )
+    : m_league_size( league_size )
+    , m_team_size( team_size < q.shepherd_worker_size()
+                 ? team_size : q.shepherd_worker_size() )
+    , m_shepherd_iter( ( league_size + q.shepherd_size() - 1 ) / q.shepherd_size() )
+    {
+    }
+
+  // One active team per shepherd
+  TeamPolicy( const int league_size
+            , const int team_size
+            )
+    : m_league_size( league_size )
+    , m_team_size( team_size < Qthread::instance().shepherd_worker_size()
+                 ? team_size : Qthread::instance().shepherd_worker_size() )
+    , m_shepherd_iter( ( league_size + Qthread::instance().shepherd_size() - 1 ) / Qthread::instance().shepherd_size() )
+    {
+    }
+
+  typedef Impl::QthreadTeamPolicyMember member_type ;
+
+  friend class Impl::QthreadTeamPolicyMember ;
+};
+
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #define KOKKOS_QTHREADEXEC_HPP */
+
diff --git a/lib/kokkos/core/src/Qthread/Kokkos_Qthread_Parallel.hpp b/lib/kokkos/core/src/Qthread/Kokkos_Qthread_Parallel.hpp
new file mode 100755
index 0000000000..ab89c05198
--- /dev/null
+++ b/lib/kokkos/core/src/Qthread/Kokkos_Qthread_Parallel.hpp
@@ -0,0 +1,418 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_QTHREAD_PARALLEL_HPP
+#define KOKKOS_QTHREAD_PARALLEL_HPP
+
+#include <vector>
+
+#include <Kokkos_Parallel.hpp>
+
+#include <impl/Kokkos_StaticAssert.hpp>
+#include <impl/Kokkos_FunctorAdapter.hpp>
+
+#include <Qthread/Kokkos_QthreadExec.hpp>
+
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+//----------------------------------------------------------------------------
+
+template< class FunctorType , class Arg0 , class Arg1 , class Arg2 >
+class ParallelFor< FunctorType , Kokkos::RangePolicy< Arg0 , Arg1 , Arg2 , Kokkos::Qthread > >
+{
+private:
+
+  typedef Kokkos::RangePolicy< Arg0 , Arg1 , Arg2 , Kokkos::Qthread >  Policy ;
+
+  const FunctorType  m_func ;
+  const Policy       m_policy ;
+
+  template< class PType >
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void driver( typename Impl::enable_if<
+                 ( Impl::is_same< typename PType::work_tag , void >::value )
+                 , const FunctorType & >::type functor
+             , const PType & range )
+    {
+      const typename PType::member_type e = range.end();
+      for ( typename PType::member_type i = range.begin() ; i < e ; ++i ) {
+        functor( i );
+      }
+    }
+
+  template< class PType >
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void driver( typename Impl::enable_if<
+                 ( ! Impl::is_same< typename PType::work_tag , void >::value )
+                 , const FunctorType & >::type functor
+             , const PType & range )
+    {
+      const typename PType::member_type e = range.end();
+      for ( typename PType::member_type i = range.begin() ; i < e ; ++i ) {
+        functor( typename PType::work_tag() , i );
+      }
+    }
+
+  // Function is called once by every concurrent thread.
+  static void execute( QthreadExec & exec , const void * arg )
+  {
+    const ParallelFor & self = * ((const ParallelFor *) arg );
+
+    driver( self.m_func , typename Policy::WorkRange( self.m_policy , exec.worker_rank() , exec.worker_size() ) );
+
+    // All threads wait for completion.
+    exec.exec_all_barrier();
+  }
+
+public:
+
+  ParallelFor( const FunctorType & functor
+             , const Policy      & policy
+             )
+    : m_func( functor )
+    , m_policy( policy )
+    {
+      Impl::QthreadExec::exec_all( Qthread::instance() , & ParallelFor::execute , this );
+    }
+};
+
+//----------------------------------------------------------------------------
+
+template< class FunctorType , class Arg0 , class Arg1 , class Arg2 >
+class ParallelReduce< FunctorType , Kokkos::RangePolicy< Arg0 , Arg1 , Arg2 , Kokkos::Qthread > >
+{
+private:
+
+  typedef Kokkos::RangePolicy< Arg0 , Arg1 , Arg2 , Kokkos::Qthread >  Policy ;
+  typedef Kokkos::Impl::FunctorValueTraits< FunctorType , typename Policy::work_tag > ValueTraits ;
+  typedef Kokkos::Impl::FunctorValueInit<   FunctorType , typename Policy::work_tag > ValueInit ;
+
+  typedef typename ValueTraits::pointer_type    pointer_type ;
+  typedef typename ValueTraits::reference_type  reference_type ;
+
+  const FunctorType  m_func ;
+  const Policy       m_policy ;
+
+  template< class PType >
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void driver( typename Impl::enable_if<
+                 ( Impl::is_same< typename PType::work_tag , void >::value )
+                 , const FunctorType & >::type functor
+             , reference_type update
+             , const PType & range )
+    {
+      const typename PType::member_type e = range.end();
+      for ( typename PType::member_type i = range.begin() ; i < e ; ++i ) {
+        functor( i , update );
+      }
+    }
+
+  template< class PType >
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void driver( typename Impl::enable_if<
+                 ( ! Impl::is_same< typename PType::work_tag , void >::value )
+                 , const FunctorType & >::type functor
+             , reference_type update
+             , const PType & range )
+    {
+      const typename PType::member_type e = range.end();
+      for ( typename PType::member_type i = range.begin() ; i < e ; ++i ) {
+        functor( typename PType::work_tag() , i , update );
+      }
+    }
+
+  static void execute( QthreadExec & exec , const void * arg )
+  {
+    const ParallelReduce & self = * ((const ParallelReduce *) arg );
+
+    driver( self.m_func
+          , ValueInit::init( self.m_func , exec.exec_all_reduce_value() )
+          , typename Policy::WorkRange( self.m_policy , exec.worker_rank() , exec.worker_size() )
+          );
+
+    exec.template exec_all_reduce<FunctorType, typename Policy::work_tag >( self.m_func );
+  }
+
+public:
+
+  template< class HostViewType >
+  ParallelReduce( const FunctorType  & functor
+                , const Policy       & policy
+                , const HostViewType & result_view )
+    : m_func( functor )
+    , m_policy( policy )
+    {
+      QthreadExec::resize_worker_scratch( ValueTraits::value_size( m_func ) , 0 );
+
+      Impl::QthreadExec::exec_all( Qthread::instance() , & ParallelReduce::execute , this );
+
+      const pointer_type data = (pointer_type) QthreadExec::exec_all_reduce_result();
+
+      Kokkos::Impl::FunctorFinal< FunctorType , typename Policy::work_tag >::final( m_func , data );
+
+      if ( result_view.ptr_on_device() ) {
+        const unsigned n = ValueTraits::value_count( m_func );
+        for ( unsigned i = 0 ; i < n ; ++i ) { result_view.ptr_on_device()[i] = data[i]; }
+      }
+    }
+};
+
+//----------------------------------------------------------------------------
+
+template< class FunctorType , class Arg0 , class Arg1 >
+class ParallelFor< FunctorType , TeamPolicy< Arg0 , Arg1 , Kokkos::Qthread > >
+{
+private:
+
+  typedef TeamPolicy< Arg0 , Arg1 , Kokkos::Qthread >  Policy ;
+
+  const FunctorType  m_func ;
+  const Policy       m_team ;
+
+  template< class TagType >
+  KOKKOS_FORCEINLINE_FUNCTION
+  void driver( typename Impl::enable_if< Impl::is_same< TagType , void >::value ,
+                 const typename Policy::member_type & >::type member ) const
+    { m_func( member ); }
+
+  template< class TagType >
+  KOKKOS_FORCEINLINE_FUNCTION
+  void driver( typename Impl::enable_if< ! Impl::is_same< TagType , void >::value ,
+                 const typename Policy::member_type & >::type member ) const
+    { m_func( TagType() , member ); }
+
+  static void execute( QthreadExec & exec , const void * arg )
+  {
+    const ParallelFor & self = * ((const ParallelFor *) arg );
+
+    typename Policy::member_type member( exec , self.m_team );
+
+    while ( member ) {
+      self.ParallelFor::template driver< typename Policy::work_tag >( member );
+      member.team_barrier();
+      member.next_team();
+    }
+
+    exec.exec_all_barrier();
+  }
+
+public:
+
+  ParallelFor( const FunctorType & functor ,
+               const Policy      & policy )
+    : m_func( functor )
+    , m_team( policy )
+    {
+      QthreadExec::resize_worker_scratch
+        ( /* reduction   memory */ 0
+        , /* team shared memory */ FunctorTeamShmemSize< FunctorType >::value( functor , policy.team_size() ) );
+
+      Impl::QthreadExec::exec_all( Qthread::instance() , & ParallelFor::execute , this );
+    }
+};
+
+//----------------------------------------------------------------------------
+
+template< class FunctorType , class Arg0 , class Arg1 >
+class ParallelReduce< FunctorType , TeamPolicy< Arg0 , Arg1 , Kokkos::Qthread > >
+{
+private:
+
+  typedef TeamPolicy< Arg0 , Arg1 , Kokkos::Qthread >  Policy ;
+
+  typedef Kokkos::Impl::FunctorValueTraits< FunctorType , typename Policy::work_tag > ValueTraits ;
+  typedef Kokkos::Impl::FunctorValueInit<   FunctorType , typename Policy::work_tag > ValueInit ;
+
+  typedef typename ValueTraits::pointer_type    pointer_type ;
+  typedef typename ValueTraits::reference_type  reference_type ;
+
+  const FunctorType  m_func ;
+  const Policy       m_team ;
+
+  template< class TagType >
+  KOKKOS_FORCEINLINE_FUNCTION
+  void driver( typename Impl::enable_if< Impl::is_same< TagType , void >::value ,
+                 const typename Policy::member_type & >::type member
+             , reference_type update ) const
+    { m_func( member , update ); }
+
+  template< class TagType >
+  KOKKOS_FORCEINLINE_FUNCTION
+  void driver( typename Impl::enable_if< ! Impl::is_same< TagType , void >::value ,
+                 const typename Policy::member_type & >::type member
+             , reference_type update ) const
+    { m_func( TagType() , member , update ); }
+
+  static void execute( QthreadExec & exec , const void * arg )
+  {
+    const ParallelReduce & self = * ((const ParallelReduce *) arg );
+
+    // Initialize thread-local value
+    reference_type update = ValueInit::init( self.m_func , exec.exec_all_reduce_value() );
+
+    typename Policy::member_type member( exec , self.m_team );
+
+    while ( member ) {
+      self.ParallelReduce::template driver< typename Policy::work_tag >( member , update );
+      member.team_barrier();
+      member.next_team();
+    }
+
+    exec.template exec_all_reduce< FunctorType , typename Policy::work_tag >( self.m_func );
+  }
+
+public:
+
+  template< class ViewType >
+  ParallelReduce( const FunctorType & functor ,
+                  const Policy      & policy ,
+                  const ViewType    & result )
+    : m_func( functor )
+    , m_team( policy )
+    {
+      QthreadExec::resize_worker_scratch
+        ( /* reduction   memory */ ValueTraits::value_size( functor )
+        , /* team shared memory */ FunctorTeamShmemSize< FunctorType >::value( functor , policy.team_size() ) );
+
+      Impl::QthreadExec::exec_all( Qthread::instance() , & ParallelReduce::execute , this );
+
+      const pointer_type data = (pointer_type) QthreadExec::exec_all_reduce_result();
+
+      Kokkos::Impl::FunctorFinal< FunctorType , typename Policy::work_tag >::final( m_func , data );
+
+      const unsigned n = ValueTraits::value_count( m_func );
+      for ( unsigned i = 0 ; i < n ; ++i ) { result.ptr_on_device()[i] = data[i]; }
+    }
+};
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+template< class FunctorType , class Arg0 , class Arg1 , class Arg2 >
+class ParallelScan< FunctorType , Kokkos::RangePolicy< Arg0 , Arg1 , Arg2 , Kokkos::Qthread > >
+{
+private:
+
+  typedef Kokkos::RangePolicy< Arg0 , Arg1 , Arg2 , Kokkos::Qthread >  Policy ;
+  typedef Kokkos::Impl::FunctorValueTraits< FunctorType , typename Policy::work_tag > ValueTraits ;
+  typedef Kokkos::Impl::FunctorValueInit<   FunctorType , typename Policy::work_tag > ValueInit ;
+
+  typedef typename ValueTraits::pointer_type    pointer_type ;
+  typedef typename ValueTraits::reference_type  reference_type ;
+
+  const FunctorType  m_func ;
+  const Policy       m_policy ;
+
+  template< class PType >
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void driver( typename Impl::enable_if<
+                 ( Impl::is_same< typename PType::work_tag , void >::value )
+                 , const FunctorType & >::type functor
+             , reference_type update
+             , const bool    final
+             , const PType & range )
+    {
+      const typename PType::member_type e = range.end();
+      for ( typename PType::member_type i = range.begin() ; i < e ; ++i ) {
+        functor( i , update , final );
+      }
+    }
+
+  template< class PType >
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void driver( typename Impl::enable_if<
+                 ( ! Impl::is_same< typename PType::work_tag , void >::value )
+                 , const FunctorType & >::type functor
+             , reference_type update
+             , const bool    final
+             , const PType & range )
+    {
+      const typename PType::member_type e = range.end();
+      for ( typename PType::member_type i = range.begin() ; i < e ; ++i ) {
+        functor( typename PType::work_tag() , i , update , final );
+      }
+    }
+
+  static void execute( QthreadExec & exec , const void * arg )
+  {
+    const ParallelScan & self = * ((const ParallelScan *) arg );
+
+    const typename Policy::WorkRange range( self.m_policy , exec.worker_rank() , exec.worker_size() );
+
+    // Initialize thread-local value
+    reference_type update = ValueInit::init( self.m_func , exec.exec_all_reduce_value() );
+
+    driver( self.m_func , update , false , range );
+
+    exec.template exec_all_scan< FunctorType , typename Policy::work_tag >( self.m_func );
+
+    driver( self.m_func , update , true , range );
+
+    exec.exec_all_barrier();
+  }
+
+public:
+
+  ParallelScan( const FunctorType & functor
+              , const Policy      & policy
+              )
+    : m_func( functor )
+    , m_policy( policy )
+    {
+      QthreadExec::resize_worker_scratch( ValueTraits::value_size( m_func ) , 0 );
+
+      Impl::QthreadExec::exec_all( Qthread::instance() , & ParallelScan::execute , this );
+    }
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #define KOKKOS_QTHREAD_PARALLEL_HPP */
+
diff --git a/lib/kokkos/core/src/Qthread/Kokkos_Qthread_TaskPolicy.cpp b/lib/kokkos/core/src/Qthread/Kokkos_Qthread_TaskPolicy.cpp
new file mode 100755
index 0000000000..b830079afa
--- /dev/null
+++ b/lib/kokkos/core/src/Qthread/Kokkos_Qthread_TaskPolicy.cpp
@@ -0,0 +1,299 @@
+/*
+//@HEADER
+// ************************************************************************
+// 
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov) 
+// 
+// ************************************************************************
+//@HEADER
+*/
+
+// Experimental unified task-data parallel manycore LDRD
+
+#include <Kokkos_Core_fwd.hpp>
+
+#if defined( KOKKOS_HAVE_QTHREAD )
+
+#include <stdio.h>
+
+#include <stdlib.h>
+#include <stdexcept>
+#include <iostream>
+#include <sstream>
+#include <string>
+
+#include <Kokkos_Atomic.hpp>
+#include <Qthread/Kokkos_Qthread_TaskPolicy.hpp>
+
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+typedef TaskMember< Kokkos::Qthread , void , void > Task ;
+
+namespace {
+
+inline
+unsigned padded_sizeof_derived( unsigned sizeof_derived )
+{
+  return sizeof_derived +
+    ( sizeof_derived % sizeof(Task*) ? sizeof(Task*) - sizeof_derived % sizeof(Task*) : 0 );
+}
+
+} // namespace
+
+void Task::deallocate( void * ptr )
+{
+  // Counting on 'free' thread safety so lock/unlock not required.
+  // However, isolate calls here to mitigate future need to introduce lock/unlock.
+
+  // lock
+
+  free( ptr );
+
+  // unlock
+}
+
+void * Task::allocate( const unsigned arg_sizeof_derived
+                     , const unsigned arg_dependence_capacity )
+{
+  // Counting on 'malloc' thread safety so lock/unlock not required.
+  // However, isolate calls here to mitigate future need to introduce lock/unlock.
+
+  // lock
+
+  void * const ptr = malloc( padded_sizeof_derived( arg_sizeof_derived ) + arg_dependence_capacity * sizeof(Task*) );
+
+  // unlock
+
+  return ptr ;
+}
+
+Task::~TaskMember()
+{
+
+}
+
+
+Task::TaskMember( const function_verify_type   arg_verify
+                , const function_dealloc_type  arg_dealloc
+                , const function_apply_type    arg_apply
+                , const unsigned               arg_sizeof_derived
+                , const unsigned               arg_dependence_capacity
+                )
+  : m_dealloc( arg_dealloc )
+  , m_verify(  arg_verify )
+  , m_apply(   arg_apply )
+  , m_dep( (Task **)( ((unsigned char *) this) + padded_sizeof_derived( arg_sizeof_derived ) ) )
+  , m_dep_capacity( arg_dependence_capacity )
+  , m_dep_size( 0 )
+  , m_ref_count( 0 )
+  , m_state( Kokkos::TASK_STATE_CONSTRUCTING )
+  , m_qfeb(0)
+{
+  qthread_empty( & m_qfeb ); // Set to full when complete
+  for ( unsigned i = 0 ; i < arg_dependence_capacity ; ++i ) m_dep[i] = 0 ;
+}
+
+Task::TaskMember( const function_dealloc_type  arg_dealloc
+                , const function_apply_type    arg_apply
+                , const unsigned               arg_sizeof_derived
+                , const unsigned               arg_dependence_capacity
+                )
+  : m_dealloc( arg_dealloc )
+  , m_verify(  & Task::verify_type<void> )
+  , m_apply(   arg_apply )
+  , m_dep( (Task **)( ((unsigned char *) this) + padded_sizeof_derived( arg_sizeof_derived ) ) )
+  , m_dep_capacity( arg_dependence_capacity )
+  , m_dep_size( 0 )
+  , m_ref_count( 0 )
+  , m_state( Kokkos::TASK_STATE_CONSTRUCTING )
+  , m_qfeb(0)
+{
+  qthread_empty( & m_qfeb ); // Set to full when complete
+  for ( unsigned i = 0 ; i < arg_dependence_capacity ; ++i ) m_dep[i] = 0 ;
+}
+
+//----------------------------------------------------------------------------
+
+void Task::throw_error_add_dependence() const
+{
+  std::cerr << "TaskMember< Qthread >::add_dependence ERROR"
+            << " state(" << m_state << ")"
+            << " dep_size(" << m_dep_size << ")"
+            << std::endl ;
+  throw std::runtime_error("TaskMember< Qthread >::add_dependence ERROR");
+}
+
+void Task::throw_error_verify_type()
+{
+  throw std::runtime_error("TaskMember< Qthread >::verify_type ERROR");
+}
+
+//----------------------------------------------------------------------------
+
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+void Task::assign( Task ** const lhs , Task * rhs , const bool no_throw )
+{
+  static const char msg_error_header[]      = "Kokkos::Impl::TaskManager<Kokkos::Qthread>::assign ERROR" ;
+  static const char msg_error_count[]       = ": negative reference count" ;
+  static const char msg_error_complete[]    = ": destroy task that is not complete" ;
+  static const char msg_error_dependences[] = ": destroy task that has dependences" ;
+  static const char msg_error_exception[]   = ": caught internal exception" ;
+
+  const char * msg_error = 0 ;
+
+  try {
+
+    if ( *lhs ) {
+
+      const int count = Kokkos::atomic_fetch_add( & (**lhs).m_ref_count , -1 );
+
+      if ( 1 == count ) {
+
+        // Reference count at zero, delete it
+
+        // Should only be deallocating a completed task
+        if ( (**lhs).m_state == Kokkos::TASK_STATE_COMPLETE ) {
+
+          // A completed task should not have dependences...
+          for ( int i = 0 ; i < (**lhs).m_dep_size && 0 == msg_error ; ++i ) {
+            if ( (**lhs).m_dep[i] ) msg_error = msg_error_dependences ;
+          }
+        }
+        else {
+          msg_error = msg_error_complete ;
+        }
+
+        if ( 0 == msg_error ) {
+          // Get deletion function and apply it
+          const Task::function_dealloc_type d = (**lhs).m_dealloc ;
+
+          (*d)( *lhs );
+        }
+      }
+      else if ( count <= 0 ) {
+        msg_error = msg_error_count ;
+      }
+    }
+
+    if ( 0 == msg_error && rhs ) { Kokkos::atomic_fetch_add( & (*rhs).m_ref_count , 1 ); }
+
+    *lhs = rhs ;
+  }
+  catch( ... ) {
+    if ( 0 == msg_error ) msg_error = msg_error_exception ;
+  }
+
+  if ( 0 != msg_error ) {
+    if ( no_throw ) {
+      std::cerr << msg_error_header << msg_error << std::endl ;
+      std::cerr.flush();
+    }
+    else {
+      std::string msg(msg_error_header);
+      msg.append(msg_error);
+      throw std::runtime_error( msg );
+    }
+  }
+}
+#endif
+
+
+//----------------------------------------------------------------------------
+
+aligned_t Task::qthread_func( void * arg )
+{
+  Task * const task = reinterpret_cast< Task * >(arg);
+
+  task->m_state = Kokkos::TASK_STATE_EXECUTING ;
+
+  (*task->m_apply)( task );
+
+  if ( task->m_state == Kokkos::TASK_STATE_EXECUTING ) {
+    // Task did not respawn, is complete
+    task->m_state = Kokkos::TASK_STATE_COMPLETE ;
+
+    // Release dependences before allowing dependent tasks to run.
+    // Otherwise their is a thread race condition for removing dependences.
+    for ( int i = 0 ; i < task->m_dep_size ; ++i ) {
+      assign( & task->m_dep[i] , 0 );
+    }
+
+    // Set qthread FEB to full so that dependent tasks are allowed to execute
+    qthread_fill( & task->m_qfeb );
+  }
+
+  return 0 ;
+}
+
+void Task::schedule()
+{
+  // Is waiting for execution
+
+  // spawn in qthread.  must malloc the precondition array and give to qthread.
+  // qthread will eventually free this allocation so memory will not be leaked.
+
+  // concern with thread safety of malloc, does this need to be guarded?
+  aligned_t ** qprecon = (aligned_t **) malloc( ( m_dep_size + 1 ) * sizeof(aligned_t *) );
+
+  qprecon[0] = reinterpret_cast<aligned_t *>( uintptr_t(m_dep_size) );
+
+  for ( int i = 0 ; i < m_dep_size ; ++i ) {
+    qprecon[i+1] = & m_dep[i]->m_qfeb ; // Qthread precondition flag
+  }
+
+  m_state = Kokkos::TASK_STATE_WAITING ;
+
+  qthread_spawn( & Task::qthread_func , this , 0 , NULL
+               , m_dep_size , qprecon
+               , NO_SHEPHERD , QTHREAD_SPAWN_SIMPLE );
+}
+
+void Task::wait( const Future< void, Kokkos::Qthread> & f )
+{
+  if ( f.m_task ) {
+    aligned_t tmp ;
+    qthread_readFF( & tmp , & f.m_task->m_qfeb );
+  }
+}
+
+} // namespace Impl
+} // namespace Kokkos
+
+#endif /* #if defined( KOKKOS_HAVE_QTHREAD ) */
+
diff --git a/lib/kokkos/core/src/Qthread/Kokkos_Qthread_TaskPolicy.hpp b/lib/kokkos/core/src/Qthread/Kokkos_Qthread_TaskPolicy.hpp
new file mode 100755
index 0000000000..3764f10b36
--- /dev/null
+++ b/lib/kokkos/core/src/Qthread/Kokkos_Qthread_TaskPolicy.hpp
@@ -0,0 +1,736 @@
+/*
+//@HEADER
+// ************************************************************************
+// 
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov) 
+// 
+// ************************************************************************
+//@HEADER
+*/
+
+// Experimental unified task-data parallel manycore LDRD
+
+#ifndef KOKKOS_QTHREAD_TASKPOLICY_HPP
+#define KOKKOS_QTHREAD_TASKPOLICY_HPP
+
+#include <string>
+#include <typeinfo>
+#include <stdexcept>
+
+#include <qthread.h>
+
+#include <Kokkos_Qthread.hpp>
+#include <Kokkos_TaskPolicy.hpp>
+#include <Kokkos_View.hpp>
+
+#include <impl/Kokkos_FunctorAdapter.hpp>
+
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template<>
+class TaskMember< Kokkos::Qthread , void , void >
+{
+public:
+
+  typedef void         (* function_apply_type)  ( TaskMember * );
+  typedef void         (* function_dealloc_type)( TaskMember * );
+  typedef TaskMember * (* function_verify_type) ( TaskMember * );
+
+private:
+
+  const function_dealloc_type  m_dealloc ; ///< Deallocation
+  const function_verify_type   m_verify ;  ///< Result type verification
+  const function_apply_type    m_apply ;   ///< Apply function
+  TaskMember ** const          m_dep ;     ///< Dependences
+  const int                    m_dep_capacity ; ///< Capacity of dependences
+  int                          m_dep_size ;     ///< Actual count of dependences
+  int                          m_ref_count ;    ///< Reference count
+  int                          m_state ;        ///< State of the task
+  aligned_t                    m_qfeb ;         ///< Qthread full/empty bit
+
+  TaskMember() /* = delete */ ;
+  TaskMember( const TaskMember & ) /* = delete */ ;
+  TaskMember & operator = ( const TaskMember & ) /* = delete */ ;
+
+  static aligned_t qthread_func( void * arg );
+
+  static void * allocate( const unsigned arg_sizeof_derived , const unsigned arg_dependence_capacity );
+  static void   deallocate( void * );
+
+  void throw_error_add_dependence() const ;
+  static void throw_error_verify_type();
+
+  template < class DerivedTaskType >
+  static
+  void deallocate( TaskMember * t )
+    {
+      DerivedTaskType * ptr = static_cast< DerivedTaskType * >(t);
+      ptr->~DerivedTaskType();
+      deallocate( (void *) ptr );
+    }
+
+protected :
+
+  ~TaskMember();
+
+  // Used by TaskMember< Qthread , ResultType , void >
+  TaskMember( const function_verify_type   arg_verify
+            , const function_dealloc_type  arg_dealloc
+            , const function_apply_type    arg_apply
+            , const unsigned               arg_sizeof_derived
+            , const unsigned               arg_dependence_capacity
+            );
+
+  // Used for TaskMember< Qthread , void , void >
+  TaskMember( const function_dealloc_type  arg_dealloc
+            , const function_apply_type    arg_apply
+            , const unsigned               arg_sizeof_derived
+            , const unsigned               arg_dependence_capacity
+            );
+
+public:
+
+  template< typename ResultType >
+  KOKKOS_FUNCTION static
+  TaskMember * verify_type( TaskMember * t )
+    {
+      enum { check_type = ! Impl::is_same< ResultType , void >::value };
+
+      if ( check_type && t != 0 ) {
+
+        // Verify that t->m_verify is this function
+        const function_verify_type self = & TaskMember::template verify_type< ResultType > ;
+
+        if ( t->m_verify != self ) {
+          t = 0 ;
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+          throw_error_verify_type();
+#endif
+        }
+      }
+      return t ;
+    }
+
+  //----------------------------------------
+  /*  Inheritence Requirements on task types:
+   *    typedef  FunctorType::value_type  value_type ;
+   *    class DerivedTaskType
+   *      : public TaskMember< Qthread , value_type , FunctorType >
+   *      { ... };
+   *    class TaskMember< Qthread , value_type , FunctorType >
+   *      : public TaskMember< Qthread , value_type , void >
+   *      , public Functor
+   *      { ... };
+   *  If value_type != void
+   *    class TaskMember< Qthread , value_type , void >
+   *      : public TaskMember< Qthread , void , void >
+   *
+   *  Allocate space for DerivedTaskType followed by TaskMember*[ dependence_capacity ]
+   *
+   */
+
+  /** \brief  Allocate and construct a single-thread task */
+  template< class DerivedTaskType >
+  static
+  TaskMember * create( const typename DerivedTaskType::functor_type &  arg_functor
+                     , const unsigned                                  arg_dependence_capacity )
+    {
+      typedef typename DerivedTaskType::functor_type  functor_type ;
+      typedef typename functor_type::value_type       value_type ;
+
+      DerivedTaskType * const task =
+        new( allocate( sizeof(DerivedTaskType) , arg_dependence_capacity ) )
+          DerivedTaskType( & TaskMember::template deallocate< DerivedTaskType >
+                         , & TaskMember::template apply_single< functor_type , value_type >
+                         , sizeof(DerivedTaskType)
+                         , arg_dependence_capacity
+                         , arg_functor );
+
+      return static_cast< TaskMember * >( task );
+    }
+
+  /** \brief  Allocate and construct a data parallel task */
+  template< class DerivedTaskType >
+  static
+  TaskMember * create( const typename DerivedTaskType::policy_type &   arg_policy
+                     , const typename DerivedTaskType::functor_type &  arg_functor
+                     , const unsigned                                  arg_dependence_capacity )
+    {
+      DerivedTaskType * const task =
+        new( allocate( sizeof(DerivedTaskType) , arg_dependence_capacity ) )
+          DerivedTaskType( & TaskMember::template deallocate< DerivedTaskType >
+                         , sizeof(DerivedTaskType)
+                         , arg_dependence_capacity
+                         , arg_policy
+                         , arg_functor
+                         );
+
+      return static_cast< TaskMember * >( task );
+    }
+
+  void schedule();
+  static void wait( const Future< void , Kokkos::Qthread > & );
+
+  //----------------------------------------
+
+  typedef FutureValueTypeIsVoidError get_result_type ;
+
+  KOKKOS_INLINE_FUNCTION
+  get_result_type get() const { return get_result_type() ; }
+
+  KOKKOS_INLINE_FUNCTION
+  Kokkos::TaskState get_state() const { return Kokkos::TaskState( m_state ); }
+
+  //----------------------------------------
+
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+  static
+  void assign( TaskMember ** const lhs , TaskMember * const rhs , const bool no_throw = false );
+#else
+  KOKKOS_INLINE_FUNCTION static
+  void assign( TaskMember ** const lhs , TaskMember * const rhs , const bool no_throw = false ) {}
+#endif
+
+  KOKKOS_INLINE_FUNCTION
+  TaskMember * get_dependence( int i ) const
+    { return ( Kokkos::TASK_STATE_EXECUTING == m_state && 0 <= i && i < m_dep_size ) ? m_dep[i] : (TaskMember*) 0 ; }
+
+  KOKKOS_INLINE_FUNCTION
+  int get_dependence() const
+    { return m_dep_size ; }
+
+  KOKKOS_INLINE_FUNCTION
+  void clear_dependence()
+    {
+      for ( int i = 0 ; i < m_dep_size ; ++i ) assign( m_dep + i , 0 );
+      m_dep_size = 0 ;
+    }
+
+  KOKKOS_INLINE_FUNCTION
+  void add_dependence( TaskMember * before )
+    {
+      if ( ( Kokkos::TASK_STATE_CONSTRUCTING == m_state ||
+             Kokkos::TASK_STATE_EXECUTING    == m_state ) &&
+           m_dep_size < m_dep_capacity ) {
+        assign( m_dep + m_dep_size , before );
+        ++m_dep_size ;
+      }
+      else {
+        throw_error_add_dependence();
+      }
+    }
+
+  //----------------------------------------
+
+  template< class FunctorType , class ResultType >
+  KOKKOS_INLINE_FUNCTION static
+  void apply_single( typename Impl::enable_if< ! Impl::is_same< ResultType , void >::value , TaskMember * >::type t )
+    {
+      typedef TaskMember< Kokkos::Qthread , ResultType , FunctorType > derived_type ;
+
+      // TaskMember< Kokkos::Qthread , ResultType , FunctorType >
+      //   : public TaskMember< Kokkos::Qthread , ResultType , void >
+      //   , public FunctorType
+      //   { ... };
+
+      derived_type & m = * static_cast< derived_type * >( t );
+
+      Impl::FunctorApply< FunctorType , void , ResultType & >::apply( (FunctorType &) m , & m.m_result );
+    }
+
+  template< class FunctorType , class ResultType >
+  KOKKOS_INLINE_FUNCTION static
+  void apply_single( typename Impl::enable_if< Impl::is_same< ResultType , void >::value , TaskMember * >::type t )
+    {
+      typedef TaskMember< Kokkos::Qthread , ResultType , FunctorType > derived_type ;
+
+      // TaskMember< Kokkos::Qthread , ResultType , FunctorType >
+      //   : public TaskMember< Kokkos::Qthread , ResultType , void >
+      //   , public FunctorType
+      //   { ... };
+
+      derived_type & m = * static_cast< derived_type * >( t );
+
+      Impl::FunctorApply< FunctorType , void , void >::apply( (FunctorType &) m );
+    }
+};
+
+//----------------------------------------------------------------------------
+/** \brief  Base class for tasks with a result value in the Qthread execution space.
+ *
+ *  The FunctorType must be void because this class is accessed by the
+ *  Future class for the task and result value.
+ *
+ *  Must be derived from TaskMember<S,void,void> 'root class' so the Future class
+ *  can correctly static_cast from the 'root class' to this class.
+ */
+template < class ResultType >
+class TaskMember< Kokkos::Qthread , ResultType , void >
+  : public TaskMember< Kokkos::Qthread , void , void >
+{
+public:
+
+  ResultType  m_result ;
+
+  typedef const ResultType & get_result_type ;
+
+  KOKKOS_INLINE_FUNCTION
+  get_result_type get() const { return m_result ; }
+
+protected:
+
+  typedef TaskMember< Kokkos::Qthread , void , void >  task_root_type ;
+  typedef task_root_type::function_dealloc_type       function_dealloc_type ;
+  typedef task_root_type::function_apply_type         function_apply_type ;
+
+  inline
+  TaskMember( const function_dealloc_type  arg_dealloc
+            , const function_apply_type    arg_apply
+            , const unsigned               arg_sizeof_derived
+            , const unsigned               arg_dependence_capacity
+            )
+    : task_root_type( & task_root_type::template verify_type< ResultType >
+                    , arg_dealloc
+                    , arg_apply
+                    , arg_sizeof_derived
+                    , arg_dependence_capacity )
+    , m_result()
+    {}
+
+};
+
+template< class ResultType , class FunctorType >
+class TaskMember< Kokkos::Qthread , ResultType , FunctorType >
+  : public TaskMember< Kokkos::Qthread , ResultType , void >
+  , public FunctorType
+{
+public:
+
+  typedef FunctorType  functor_type ;
+
+  typedef TaskMember< Kokkos::Qthread , void , void >        task_root_type ;
+  typedef TaskMember< Kokkos::Qthread , ResultType , void >  task_base_type ;
+  typedef task_root_type::function_dealloc_type             function_dealloc_type ;
+  typedef task_root_type::function_apply_type               function_apply_type ;
+
+  inline
+  TaskMember( const function_dealloc_type  arg_dealloc
+            , const function_apply_type    arg_apply
+            , const unsigned               arg_sizeof_derived
+            , const unsigned               arg_dependence_capacity
+            , const functor_type &         arg_functor
+            )
+    : task_base_type( arg_dealloc , arg_apply , arg_sizeof_derived , arg_dependence_capacity )
+    , functor_type( arg_functor )
+    {}
+};
+
+} /* namespace Impl */
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+/** \brief  ForEach task in the Qthread execution space
+ *
+ *  Derived from TaskMember< Kokkos::Qthread , ResultType , FunctorType >
+ *  so that Functor can be cast to task root type without knowing policy.
+ */
+template< class Arg0 , class Arg1 , class Arg2 , class ResultType , class FunctorType >
+class TaskForEach< Kokkos::RangePolicy< Arg0 , Arg1 , Arg2 , Kokkos::Qthread >
+                 , ResultType
+                 , FunctorType >
+  : TaskMember< Kokkos::Qthread , ResultType , FunctorType >
+{
+public:
+
+  typedef FunctorType                                              functor_type ;
+  typedef RangePolicy< Arg0 , Arg1 , Arg2 , Kokkos::Qthread >       policy_type ;
+
+private:
+
+  friend class Kokkos::TaskPolicy< Kokkos::Qthread > ;
+  friend class Kokkos::Impl::TaskMember< Kokkos::Qthread , void , void > ;
+
+  typedef TaskMember< Kokkos::Qthread , void , void >               task_root_type ;
+  typedef TaskMember< Kokkos::Qthread , ResultType , FunctorType >  task_base_type ;
+  typedef task_root_type::function_dealloc_type                    function_dealloc_type ;
+
+  policy_type  m_policy ;
+
+  template< class Tag >
+  inline
+  typename Impl::enable_if< Impl::is_same<Tag,void>::value >::type
+    apply_policy() const
+    {
+      const typename policy_type::member_type e = m_policy.end();
+      for ( typename policy_type::member_type i = m_policy.begin() ; i < e ; ++i ) {
+        functor_type::operator()(i);
+      }
+    }
+
+  template< class Tag >
+  inline
+  typename Impl::enable_if< ! Impl::is_same<Tag,void>::value >::type
+    apply_policy() const
+    {
+      const Tag tag ;
+      const typename policy_type::member_type e = m_policy.end();
+      for ( typename policy_type::member_type i = m_policy.begin() ; i < e ; ++i ) {
+        functor_type::operator()(tag,i);
+      }
+    }
+
+  static
+  void apply_parallel( task_root_type * t )
+    {
+      static_cast<TaskForEach*>(t)->template apply_policy< typename policy_type::work_tag >();
+
+      task_root_type::template apply_single< functor_type , ResultType >( t );
+    }
+
+  TaskForEach( const function_dealloc_type  arg_dealloc
+             , const int                    arg_sizeof_derived
+             , const int                    arg_dependence_capacity
+             , const policy_type &          arg_policy
+             , const functor_type &         arg_functor
+             )
+    : task_base_type( arg_dealloc
+                    , & apply_parallel
+                    , arg_sizeof_derived
+                    , arg_dependence_capacity
+                    , arg_functor )
+    , m_policy( arg_policy )
+    {}
+
+  TaskForEach() /* = delete */ ;
+  TaskForEach( const TaskForEach & ) /* = delete */ ;
+  TaskForEach & operator = ( const TaskForEach & ) /* = delete */ ;
+};
+
+//----------------------------------------------------------------------------
+/** \brief  Reduce task in the Qthread execution space
+ *
+ *  Derived from TaskMember< Kokkos::Qthread , ResultType , FunctorType >
+ *  so that Functor can be cast to task root type without knowing policy.
+ */
+template< class Arg0 , class Arg1 , class Arg2 , class ResultType , class FunctorType >
+class TaskReduce< Kokkos::RangePolicy< Arg0 , Arg1 , Arg2 , Kokkos::Qthread >
+                , ResultType
+                , FunctorType >
+  : TaskMember< Kokkos::Qthread , ResultType , FunctorType >
+{
+public:
+
+  typedef FunctorType                                              functor_type ;
+  typedef RangePolicy< Arg0 , Arg1 , Arg2 , Kokkos::Qthread >       policy_type ;
+
+private:
+
+  friend class Kokkos::TaskPolicy< Kokkos::Qthread > ;
+  friend class Kokkos::Impl::TaskMember< Kokkos::Qthread , void , void > ;
+
+  typedef TaskMember< Kokkos::Qthread , void , void >               task_root_type ;
+  typedef TaskMember< Kokkos::Qthread , ResultType , FunctorType >  task_base_type ;
+  typedef task_root_type::function_dealloc_type                    function_dealloc_type ;
+
+  policy_type  m_policy ;
+
+  template< class Tag >
+  inline
+  void apply_policy( typename Impl::enable_if< Impl::is_same<Tag,void>::value , ResultType & >::type result ) const
+    {
+      Impl::FunctorValueInit< functor_type , Tag >::init( *this , & result );
+      const typename policy_type::member_type e = m_policy.end();
+      for ( typename policy_type::member_type i = m_policy.begin() ; i < e ; ++i ) {
+        functor_type::operator()( i, result );
+      }
+    }
+
+  template< class Tag >
+  inline
+  void apply_policy( typename Impl::enable_if< ! Impl::is_same<Tag,void>::value , ResultType & >::type result ) const
+    {
+      Impl::FunctorValueInit< functor_type , Tag >::init( *this , & result );
+      const Tag tag ;
+      const typename policy_type::member_type e = m_policy.end();
+      for ( typename policy_type::member_type i = m_policy.begin() ; i < e ; ++i ) {
+        functor_type::operator()( tag, i, result );
+      }
+    }
+
+  static
+  void apply_parallel( task_root_type * t )
+    {
+      TaskReduce * const task = static_cast<TaskReduce*>(t);
+
+      task->template apply_policy< typename policy_type::work_tag >( task->task_base_type::m_result );
+
+      task_root_type::template apply_single< functor_type , ResultType >( t );
+    }
+
+  TaskReduce( const function_dealloc_type  arg_dealloc
+            , const int                    arg_sizeof_derived
+            , const int                    arg_dependence_capacity
+            , const policy_type &          arg_policy
+            , const functor_type &         arg_functor
+            )
+    : task_base_type( arg_dealloc
+                    , & apply_parallel
+                    , arg_sizeof_derived
+                    , arg_dependence_capacity
+                    , arg_functor )
+    , m_policy( arg_policy )
+    {}
+
+  TaskReduce() /* = delete */ ;
+  TaskReduce( const TaskReduce & ) /* = delete */ ;
+  TaskReduce & operator = ( const TaskReduce & ) /* = delete */ ;
+};
+
+
+} /* namespace Impl */
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+template<>
+class TaskPolicy< Kokkos::Qthread >
+{
+public:
+
+  typedef Kokkos::Qthread execution_space ;
+
+private:
+
+  typedef Impl::TaskMember< execution_space , void , void > task_root_type ;
+
+  TaskPolicy & operator = ( const TaskPolicy & ) /* = delete */ ;
+
+  template< class FunctorType >
+  static inline
+  const task_root_type * get_task_root( const FunctorType * f )
+    {
+      typedef Impl::TaskMember< execution_space , typename FunctorType::value_type , FunctorType > task_type ;
+      return static_cast< const task_root_type * >( static_cast< const task_type * >(f) );
+    }
+
+  template< class FunctorType >
+  static inline
+  task_root_type * get_task_root( FunctorType * f )
+    {
+      typedef Impl::TaskMember< execution_space , typename FunctorType::value_type , FunctorType > task_type ;
+      return static_cast< task_root_type * >( static_cast< task_type * >(f) );
+    }
+
+  const unsigned m_default_dependence_capacity ;
+
+public:
+
+  KOKKOS_INLINE_FUNCTION
+  TaskPolicy() : m_default_dependence_capacity(4) {}
+
+  KOKKOS_INLINE_FUNCTION
+  TaskPolicy( const TaskPolicy & rhs ) : m_default_dependence_capacity( rhs.m_default_dependence_capacity ) {}
+
+  KOKKOS_INLINE_FUNCTION
+  explicit
+  TaskPolicy( const unsigned arg_default_dependence_capacity )
+    : m_default_dependence_capacity( arg_default_dependence_capacity ) {}
+
+  KOKKOS_INLINE_FUNCTION
+  TaskPolicy( const TaskPolicy &
+            , const unsigned arg_default_dependence_capacity )
+    : m_default_dependence_capacity( arg_default_dependence_capacity ) {}
+
+  //----------------------------------------
+
+  template< class ValueType >
+  const Future< ValueType , execution_space > &
+    spawn( const Future< ValueType , execution_space > & f ) const
+      {
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+        f.m_task->schedule();
+#endif
+        return f ;
+      }
+
+  // Create single-thread task
+
+  template< class FunctorType >
+  Future< typename FunctorType::value_type , execution_space >
+  create( const FunctorType & functor
+        , const unsigned dependence_capacity = ~0u ) const
+    {
+      typedef typename FunctorType::value_type value_type ;
+      typedef Impl::TaskMember< execution_space , value_type , FunctorType >  task_type ;
+      return Future< value_type , execution_space >(
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+        task_root_type::create< task_type >(
+          functor , ( ~0u == dependence_capacity ? m_default_dependence_capacity : dependence_capacity ) )
+#endif
+        );
+    }
+
+  // Create parallel foreach task
+
+  template< class PolicyType , class FunctorType >
+  Future< typename FunctorType::value_type , execution_space >
+  create_foreach( const PolicyType  & policy
+                , const FunctorType & functor
+                , const unsigned      dependence_capacity = ~0u ) const
+    {
+      typedef typename FunctorType::value_type value_type ;
+      typedef Impl::TaskForEach< PolicyType , value_type , FunctorType > task_type ;
+      return Future< value_type , execution_space >(
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+        task_root_type::create< task_type >( policy , functor ,
+          ( ~0u == dependence_capacity ? m_default_dependence_capacity : dependence_capacity ) )
+#endif
+        );
+    }
+
+  // Create parallel reduce task
+
+  template< class PolicyType , class FunctorType >
+  Future< typename FunctorType::value_type , execution_space >
+  create_reduce( const PolicyType  & policy
+               , const FunctorType & functor
+               , const unsigned      dependence_capacity = ~0u ) const
+    {
+      typedef typename FunctorType::value_type value_type ;
+      typedef Impl::TaskReduce< PolicyType , value_type , FunctorType > task_type ;
+      return Future< value_type , execution_space >(
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+        task_root_type::create< task_type >( policy , functor ,
+          ( ~0u == dependence_capacity ? m_default_dependence_capacity : dependence_capacity ) )
+#endif
+        );
+    }
+
+  // Add dependence
+  template< class A1 , class A2 , class A3 , class A4 >
+  void add_dependence( const Future<A1,A2> & after
+                     , const Future<A3,A4> & before
+                     , typename Impl::enable_if
+                        < Impl::is_same< typename Future<A1,A2>::execution_space , execution_space >::value
+                          &&
+                          Impl::is_same< typename Future<A3,A4>::execution_space , execution_space >::value
+                        >::type * = 0
+                      )
+    {
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+      after.m_task->add_dependence( before.m_task );
+#endif
+    }
+
+  //----------------------------------------
+  // Functions for an executing task functor to query dependences,
+  // set new dependences, and respawn itself.
+
+  template< class FunctorType >
+  Future< void , execution_space >
+  get_dependence( const FunctorType * task_functor , int i ) const
+    {
+      return Future<void,execution_space>(
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+        get_task_root(task_functor)->get_dependence(i)
+#endif
+        );
+    }
+
+  template< class FunctorType >
+  int get_dependence( const FunctorType * task_functor ) const
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+    { return get_task_root(task_functor)->get_dependence(); }
+#else
+    { return 0 ; }
+#endif
+
+  template< class FunctorType >
+  void clear_dependence( FunctorType * task_functor ) const
+    {
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+      get_task_root(task_functor)->clear_dependence();
+#endif
+    }
+
+  template< class FunctorType , class A3 , class A4 >
+  void add_dependence( FunctorType * task_functor
+                     , const Future<A3,A4> & before
+                     , typename Impl::enable_if
+                        < Impl::is_same< typename Future<A3,A4>::execution_space , execution_space >::value
+                        >::type * = 0
+                      )
+    {
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+      get_task_root(task_functor)->add_dependence( before.m_task );
+#endif
+    }
+
+  template< class FunctorType >
+  void respawn( FunctorType * task_functor ) const
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+    { get_task_root(task_functor)->schedule(); }
+#else
+    {}
+#endif
+
+};
+
+inline
+void wait( TaskPolicy< Kokkos::Qthread > & );
+
+inline
+void wait( const Future< void , Kokkos::Qthread > & future )
+{ Impl::TaskMember< Kokkos::Qthread , void , void >::wait( future ); }
+
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #define KOKKOS_QTHREAD_TASK_HPP */
+
diff --git a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp
new file mode 100755
index 0000000000..1c2db5f1a9
--- /dev/null
+++ b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp
@@ -0,0 +1,745 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <Kokkos_Core_fwd.hpp>
+
+#if defined( KOKKOS_HAVE_PTHREAD ) || defined( KOKKOS_HAVE_WINTHREAD )
+
+#include <stdint.h>
+#include <limits>
+#include <utility>
+#include <iostream>
+#include <sstream>
+#include <Kokkos_Threads.hpp>
+#include <Kokkos_hwloc.hpp>
+#include <Kokkos_Atomic.hpp>
+#include <impl/Kokkos_Error.hpp>
+
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+namespace {
+
+ThreadsExec                  s_threads_process ;
+ThreadsExec                * s_threads_exec[  ThreadsExec::MAX_THREAD_COUNT ] = { 0 };
+pthread_t                    s_threads_pid[   ThreadsExec::MAX_THREAD_COUNT ] = { 0 };
+std::pair<unsigned,unsigned> s_threads_coord[ ThreadsExec::MAX_THREAD_COUNT ];
+
+int s_thread_pool_size[3] = { 0 , 0 , 0 };
+
+unsigned s_current_reduce_size = 0 ;
+unsigned s_current_shared_size = 0 ;
+
+void (* volatile s_current_function)( ThreadsExec & , const void * );
+const void * volatile s_current_function_arg = 0 ;
+
+struct Sentinel {
+  Sentinel()
+  {
+    HostSpace::register_in_parallel( ThreadsExec::in_parallel );
+  }
+
+  ~Sentinel()
+  {
+    if ( s_thread_pool_size[0] ||
+         s_thread_pool_size[1] ||
+         s_thread_pool_size[2] ||
+         s_current_reduce_size ||
+         s_current_shared_size ||
+         s_current_function ||
+         s_current_function_arg ||
+         s_threads_exec[0] ) {
+      std::cerr << "ERROR : Process exiting without calling Kokkos::Threads::terminate()" << std::endl ;
+    }
+  }
+};
+
+inline
+unsigned fan_size( const unsigned rank , const unsigned size )
+{
+  const unsigned rank_rev = size - ( rank + 1 );
+  unsigned count = 0 ;
+  for ( unsigned n = 1 ; ( rank_rev + n < size ) && ! ( rank_rev & n ) ; n <<= 1 ) { ++count ; }
+  return count ;
+}
+
+} // namespace
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+void execute_function_noop( ThreadsExec & , const void * ) {}
+
+void ThreadsExec::driver(void)
+{
+  ThreadsExec this_thread ;
+
+  while ( ThreadsExec::Active == this_thread.m_pool_state ) {
+
+    (*s_current_function)( this_thread , s_current_function_arg );
+
+    // Deactivate thread and wait for reactivation
+    this_thread.m_pool_state = ThreadsExec::Inactive ;
+
+    wait_yield( this_thread.m_pool_state , ThreadsExec::Inactive );
+  }
+}
+
+ThreadsExec::ThreadsExec()
+  : m_pool_base(0)
+  , m_scratch(0)
+  , m_scratch_reduce_end(0)
+  , m_scratch_thread_end(0)
+  , m_pool_rank(0)
+  , m_pool_size(0)
+  , m_pool_fan_size(0)
+  , m_pool_state( ThreadsExec::Terminating )
+{
+  if ( & s_threads_process != this ) {
+
+    // A spawned thread
+
+    ThreadsExec * const nil = 0 ;
+
+    // Which entry in 's_threads_exec', possibly determined from hwloc binding
+    const int entry = ((size_t)s_current_function_arg) < size_t(s_thread_pool_size[0])
+                    ? ((size_t)s_current_function_arg)
+                    : size_t(Kokkos::hwloc::bind_this_thread( s_thread_pool_size[0] , s_threads_coord ));
+
+    // Given a good entry set this thread in the 's_threads_exec' array
+    if ( entry < s_thread_pool_size[0] &&
+         nil == atomic_compare_exchange( s_threads_exec + entry , nil , this ) ) {
+
+      m_pool_base     = s_threads_exec ;
+      m_pool_rank     = s_thread_pool_size[0] - ( entry + 1 );
+      m_pool_size     = s_thread_pool_size[0] ;
+      m_pool_fan_size = fan_size( m_pool_rank , m_pool_size );
+      m_pool_state    = ThreadsExec::Active ;
+
+      s_threads_pid[ m_pool_rank ] = pthread_self();
+
+      // Inform spawning process that the threads_exec entry has been set.
+      s_threads_process.m_pool_state = ThreadsExec::Active ;
+    }
+    else {
+      // Inform spawning process that the threads_exec entry could not be set.
+      s_threads_process.m_pool_state = ThreadsExec::Terminating ;
+    }
+  }
+  else {
+    // Enables 'parallel_for' to execute on unitialized Threads device
+    m_pool_rank  = 0 ;
+    m_pool_size  = 1 ;
+    m_pool_state = ThreadsExec::Inactive ;
+
+    s_threads_pid[ m_pool_rank ] = pthread_self();
+  }
+}
+
+ThreadsExec::~ThreadsExec()
+{
+  const unsigned entry = m_pool_size - ( m_pool_rank + 1 );
+
+  m_pool_base   = 0 ;
+  m_scratch     = 0 ;
+  m_scratch_reduce_end = 0 ;
+  m_scratch_thread_end = 0 ;
+  m_pool_rank     = 0 ;
+  m_pool_size     = 0 ;
+  m_pool_fan_size = 0 ;
+
+  m_pool_state  = ThreadsExec::Terminating ;
+
+  if ( & s_threads_process != this && entry < MAX_THREAD_COUNT ) {
+    ThreadsExec * const nil = 0 ;
+
+    atomic_compare_exchange( s_threads_exec + entry , this , nil );
+
+    s_threads_process.m_pool_state = ThreadsExec::Terminating ;
+  }
+}
+
+
+int ThreadsExec::get_thread_count()
+{
+  return s_thread_pool_size[0] ;
+}
+
+ThreadsExec * ThreadsExec::get_thread( const int init_thread_rank )
+{
+  ThreadsExec * const th =
+    init_thread_rank < s_thread_pool_size[0]
+    ? s_threads_exec[ s_thread_pool_size[0] - ( init_thread_rank + 1 ) ] : 0 ;
+
+  if ( 0 == th || th->m_pool_rank != init_thread_rank ) {
+    std::ostringstream msg ;
+    msg << "Kokkos::Impl::ThreadsExec::get_thread ERROR : "
+        << "thread " << init_thread_rank << " of " << s_thread_pool_size[0] ;
+    if ( 0 == th ) {
+      msg << " does not exist" ;
+    }
+    else {
+      msg << " has wrong thread_rank " << th->m_pool_rank ;
+    }
+    Kokkos::Impl::throw_runtime_exception( msg.str() );
+  }
+
+  return th ;
+}
+
+//----------------------------------------------------------------------------
+
+void ThreadsExec::execute_get_binding( ThreadsExec & exec , const void * )
+{
+  s_threads_coord[ exec.m_pool_rank ] = Kokkos::hwloc::get_this_thread_coordinate();
+}
+
+void ThreadsExec::execute_sleep( ThreadsExec & exec , const void * )
+{
+  ThreadsExec::global_lock();
+  ThreadsExec::global_unlock();
+
+  const int n = exec.m_pool_fan_size ;
+  const int rank_rev = exec.m_pool_size - ( exec.m_pool_rank + 1 );
+
+  for ( int i = 0 ; i < n ; ++i ) {
+    Impl::spinwait( exec.m_pool_base[ rank_rev + (1<<i) ]->m_pool_state , ThreadsExec::Active );
+  }
+
+  exec.m_pool_state = ThreadsExec::Inactive ;
+}
+
+}
+}
+
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+void ThreadsExec::verify_is_process( const std::string & name , const bool initialized )
+{
+  if ( ! is_process() ) {
+    std::string msg( name );
+    msg.append( " FAILED : Called by a worker thread, can only be called by the master process." );
+    Kokkos::Impl::throw_runtime_exception( msg );
+  }
+
+  if ( initialized && 0 == s_thread_pool_size[0] ) {
+    std::string msg( name );
+    msg.append( " FAILED : Threads not initialized." );
+    Kokkos::Impl::throw_runtime_exception( msg );
+  }
+}
+
+int ThreadsExec::in_parallel()
+{
+  // A thread function is in execution and
+  // the function argument is not the special threads process argument and
+  // the master process is a worker or is not the master process.
+  return s_current_function &&
+         ( & s_threads_process != s_current_function_arg ) &&
+         ( s_threads_process.m_pool_base || ! is_process() );
+}
+
+// Wait for root thread to become inactive
+void ThreadsExec::fence()
+{
+  if ( s_thread_pool_size[0] ) {
+    // Wait for the root thread to complete:
+    Impl::spinwait( s_threads_exec[0]->m_pool_state , ThreadsExec::Active );
+  }
+
+  s_current_function     = 0 ;
+  s_current_function_arg = 0 ;
+}
+
+/** \brief  Begin execution of the asynchronous functor */
+void ThreadsExec::start( void (*func)( ThreadsExec & , const void * ) , const void * arg )
+{
+  verify_is_process("ThreadsExec::start" , true );
+
+  if ( s_current_function || s_current_function_arg ) {
+    Kokkos::Impl::throw_runtime_exception( std::string( "ThreadsExec::start() FAILED : already executing" ) );
+  }
+
+  s_current_function     = func ;
+  s_current_function_arg = arg ;
+
+  // Activate threads:
+  for ( int i = s_thread_pool_size[0] ; 0 < i-- ; ) {
+    s_threads_exec[i]->m_pool_state = ThreadsExec::Active ;
+  }
+
+  if ( s_threads_process.m_pool_size ) {
+    // Master process is the root thread, run it:
+    (*func)( s_threads_process , arg );
+    s_threads_process.m_pool_state = ThreadsExec::Inactive ;
+  }
+}
+
+//----------------------------------------------------------------------------
+
+bool ThreadsExec::sleep()
+{
+  verify_is_process("ThreadsExec::sleep", true );
+
+  if ( & execute_sleep == s_current_function ) return false ;
+
+  fence();
+
+  ThreadsExec::global_lock();
+
+  s_current_function = & execute_sleep ;
+
+  // Activate threads:
+  for ( unsigned i = s_thread_pool_size[0] ; 0 < i ; ) {
+    s_threads_exec[--i]->m_pool_state = ThreadsExec::Active ;
+  }
+
+  return true ;
+}
+
+bool ThreadsExec::wake()
+{
+  verify_is_process("ThreadsExec::wake", true );
+
+  if ( & execute_sleep != s_current_function ) return false ;
+
+  ThreadsExec::global_unlock();
+
+  if ( s_threads_process.m_pool_base ) {
+    execute_sleep( s_threads_process , 0 );
+    s_threads_process.m_pool_state = ThreadsExec::Inactive ;
+  }
+
+  fence();
+
+  return true ;
+}
+
+//----------------------------------------------------------------------------
+
+void ThreadsExec::execute_serial( void (*func)( ThreadsExec & , const void * ) )
+{
+  s_current_function = func ;
+  s_current_function_arg = & s_threads_process ;
+
+  const unsigned begin = s_threads_process.m_pool_base ? 1 : 0 ;
+
+  for ( unsigned i = s_thread_pool_size[0] ; begin < i ; ) {
+    ThreadsExec & th = * s_threads_exec[ --i ];
+
+    th.m_pool_state = ThreadsExec::Active ;
+
+    wait_yield( th.m_pool_state , ThreadsExec::Active );
+  }
+
+  if ( s_threads_process.m_pool_base ) {
+    s_threads_process.m_pool_state = ThreadsExec::Active ;
+    (*func)( s_threads_process , 0 );
+    s_threads_process.m_pool_state = ThreadsExec::Inactive ;
+  }
+
+  s_current_function_arg = 0 ;
+  s_current_function = 0 ;
+}
+
+//----------------------------------------------------------------------------
+
+void * ThreadsExec::root_reduce_scratch()
+{
+  return s_threads_process.reduce_memory();
+}
+
+void ThreadsExec::execute_resize_scratch( ThreadsExec & exec , const void * )
+{
+  if ( exec.m_scratch ) {
+    HostSpace::decrement( exec.m_scratch );
+    exec.m_scratch = 0 ;
+  }
+
+  exec.m_scratch_reduce_end = s_threads_process.m_scratch_reduce_end ;
+  exec.m_scratch_thread_end = s_threads_process.m_scratch_thread_end ;
+
+  if ( s_threads_process.m_scratch_thread_end ) {
+
+    exec.m_scratch =
+      HostSpace::allocate( "thread_scratch" , s_threads_process.m_scratch_thread_end );
+
+    unsigned * ptr = (unsigned *)( exec.m_scratch );
+    unsigned * const end = ptr + s_threads_process.m_scratch_thread_end / sizeof(unsigned);
+
+    // touch on this thread
+    while ( ptr < end ) *ptr++ = 0 ;
+  }
+}
+
+void * ThreadsExec::resize_scratch( size_t reduce_size , size_t thread_size )
+{
+  enum { ALIGN_MASK = Kokkos::Impl::MEMORY_ALIGNMENT - 1 };
+
+  fence();
+
+  const size_t old_reduce_size = s_threads_process.m_scratch_reduce_end ;
+  const size_t old_thread_size = s_threads_process.m_scratch_thread_end - s_threads_process.m_scratch_reduce_end ;
+
+  reduce_size = ( reduce_size + ALIGN_MASK ) & ~ALIGN_MASK ;
+  thread_size = ( thread_size + ALIGN_MASK ) & ~ALIGN_MASK ;
+
+  // Increase size or deallocate completely.
+
+  if ( ( old_reduce_size < reduce_size ) ||
+       ( old_thread_size < thread_size ) ||
+       ( ( reduce_size == 0 && thread_size == 0 ) &&
+         ( old_reduce_size != 0 || old_thread_size != 0 ) ) ) {
+
+    verify_is_process( "ThreadsExec::resize_scratch" , true );
+
+    s_threads_process.m_scratch_reduce_end = reduce_size ;
+    s_threads_process.m_scratch_thread_end = reduce_size + thread_size ;
+
+    execute_serial( & execute_resize_scratch );
+
+    s_threads_process.m_scratch = s_threads_exec[0]->m_scratch ;
+  }
+
+  return s_threads_process.m_scratch ;
+}
+
+//----------------------------------------------------------------------------
+
+void ThreadsExec::print_configuration( std::ostream & s , const bool detail )
+{
+  verify_is_process("ThreadsExec::print_configuration",false);
+
+  fence();
+
+  const unsigned numa_count       = Kokkos::hwloc::get_available_numa_count();
+  const unsigned cores_per_numa   = Kokkos::hwloc::get_available_cores_per_numa();
+  const unsigned threads_per_core = Kokkos::hwloc::get_available_threads_per_core();
+
+  // Forestall compiler warnings for unused variables.
+  (void) numa_count;
+  (void) cores_per_numa;
+  (void) threads_per_core;
+
+  s << "Kokkos::Threads" ;
+
+#if defined( KOKKOS_HAVE_PTHREAD )
+  s << " KOKKOS_HAVE_PTHREAD" ;
+#endif
+#if defined( KOKKOS_HAVE_HWLOC )
+  s << " hwloc[" << numa_count << "x" << cores_per_numa << "x" << threads_per_core << "]" ;
+#endif
+
+  if ( s_thread_pool_size[0] ) {
+    s << " threads[" << s_thread_pool_size[0] << "]"
+      << " threads_per_numa[" << s_thread_pool_size[1] << "]"
+      << " threads_per_core[" << s_thread_pool_size[2] << "]"
+      ;
+    if ( 0 == s_threads_process.m_pool_base ) { s << " Asynchronous" ; }
+    s << " ReduceScratch[" << s_current_reduce_size << "]"
+      << " SharedScratch[" << s_current_shared_size << "]" ;
+    s << std::endl ;
+
+    if ( detail ) {
+
+      execute_serial( & execute_get_binding );
+
+      for ( int i = 0 ; i < s_thread_pool_size[0] ; ++i ) {
+        ThreadsExec * const th = s_threads_exec[i] ;
+        s << "  Thread hwloc("
+          << s_threads_coord[i].first << "."
+          << s_threads_coord[i].second << ")" ;
+
+        s_threads_coord[i].first  = ~0u ;
+        s_threads_coord[i].second = ~0u ;
+
+        if ( th ) {
+          const int rank_rev = th->m_pool_size - ( th->m_pool_rank + 1 );
+
+          s << " rank(" << th->m_pool_rank << ")" ;
+
+          if ( th->m_pool_fan_size ) {
+            s << " Fan{" ;
+            for ( int j = 0 ; j < th->m_pool_fan_size ; ++j ) {
+              s << " " << th->m_pool_base[rank_rev+(1<<j)]->m_pool_rank ;
+            }
+            s << " }" ;
+          }
+
+          if ( th == & s_threads_process ) {
+            s << " is_process" ;
+          }
+        }
+        s << std::endl ;
+      }
+    }
+  }
+  else {
+    s << " not initialized" << std::endl ;
+  }
+}
+
+//----------------------------------------------------------------------------
+
+int ThreadsExec::is_initialized()
+{ return 0 != s_threads_exec[0] ; }
+
+void ThreadsExec::initialize( unsigned thread_count ,
+                              unsigned use_numa_count ,
+                              unsigned use_cores_per_numa ,
+                              bool allow_asynchronous_threadpool )
+{
+  static const Sentinel sentinel ;
+
+  const bool is_initialized = 0 != s_thread_pool_size[0] ;
+
+  unsigned thread_spawn_failed = 0 ;
+
+  for ( int i = 0; i < ThreadsExec::MAX_THREAD_COUNT ; i++)
+    s_threads_exec[i] = NULL;
+
+  if ( ! is_initialized ) {
+
+    // If thread_count, use_numa_count, or use_cores_per_numa are zero
+    // then they will be given default values based upon hwloc detection
+    // and allowed asynchronous execution.
+
+    const bool hwloc_avail = hwloc::available();
+
+    const unsigned thread_spawn_begin =
+      hwloc::thread_mapping( "Kokkos::Threads::initialize" ,
+                             allow_asynchronous_threadpool ,
+                             thread_count ,
+                             use_numa_count ,
+                             use_cores_per_numa ,
+                             s_threads_coord );
+
+    const std::pair<unsigned,unsigned> proc_coord = s_threads_coord[0] ;
+
+    if ( thread_spawn_begin ) {
+      // Synchronous with s_threads_coord[0] as the process core
+      // Claim entry #0 for binding the process core.
+      s_threads_coord[0] = std::pair<unsigned,unsigned>(~0u,~0u);
+    }
+
+    s_thread_pool_size[0]    = thread_count ;
+    s_thread_pool_size[1] = s_thread_pool_size[0] / use_numa_count ;
+    s_thread_pool_size[2] = s_thread_pool_size[1] / use_cores_per_numa ;
+    s_current_function = & execute_function_noop ; // Initialization work function
+
+    for ( unsigned ith = thread_spawn_begin ; ith < thread_count ; ++ith ) {
+
+      s_threads_process.m_pool_state = ThreadsExec::Inactive ;
+
+      // If hwloc available then spawned thread will
+      // choose its own entry in 's_threads_coord'
+      // otherwise specify the entry.
+      s_current_function_arg = (void*)static_cast<uintptr_t>( hwloc_avail ? ~0u : ith );
+
+      // Spawn thread executing the 'driver()' function.
+      // Wait until spawned thread has attempted to initialize.
+      // If spawning and initialization is successfull then
+      // an entry in 's_threads_exec' will be assigned.
+      if ( ThreadsExec::spawn() ) {
+        wait_yield( s_threads_process.m_pool_state , ThreadsExec::Inactive );
+      }
+      if ( s_threads_process.m_pool_state == ThreadsExec::Terminating ) break ;
+    }
+
+    // Wait for all spawned threads to deactivate before zeroing the function.
+
+    for ( unsigned ith = thread_spawn_begin ; ith < thread_count ; ++ith ) {
+      // Try to protect against cache coherency failure by casting to volatile.
+      ThreadsExec * const th = ((ThreadsExec * volatile *)s_threads_exec)[ith] ;
+      if ( th ) {
+        wait_yield( th->m_pool_state , ThreadsExec::Active );
+      }
+      else {
+        ++thread_spawn_failed ;
+      }
+    }
+
+    s_current_function     = 0 ;
+    s_current_function_arg = 0 ;
+    s_threads_process.m_pool_state = ThreadsExec::Inactive ;
+
+    if ( ! thread_spawn_failed ) {
+      // Bind process to the core on which it was located before spawning occured
+      Kokkos::hwloc::bind_this_thread( proc_coord );
+
+      if ( thread_spawn_begin ) { // Include process in pool.
+        s_threads_exec[0]                 = & s_threads_process ;
+        s_threads_process.m_pool_base     = s_threads_exec ;
+        s_threads_process.m_pool_rank     = thread_count - 1 ; // Reversed for scan-compatible reductions
+        s_threads_process.m_pool_size     = thread_count ;
+        s_threads_process.m_pool_fan_size = fan_size( s_threads_process.m_pool_rank , s_threads_process.m_pool_size );
+        s_threads_pid[ s_threads_process.m_pool_rank ] = pthread_self();
+      }
+      else {
+        s_threads_process.m_pool_base = 0 ;
+        s_threads_process.m_pool_rank = 0 ;
+        s_threads_process.m_pool_size = 0 ;
+        s_threads_process.m_pool_fan_size = 0 ;
+      }
+
+      // Initial allocations:
+      ThreadsExec::resize_scratch( 1024 , 1024 );
+    }
+    else {
+      s_thread_pool_size[0]    = 0 ;
+      s_thread_pool_size[1] = 0 ;
+      s_thread_pool_size[2] = 0 ;
+    }
+  }
+
+  if ( is_initialized || thread_spawn_failed ) {
+
+    std::ostringstream msg ;
+
+    msg << "Kokkos::Threads::initialize ERROR" ;
+
+    if ( is_initialized ) {
+      msg << " : already initialized" ;
+    }
+    if ( thread_spawn_failed ) {
+      msg << " : failed to spawn " << thread_spawn_failed << " threads" ;
+    }
+
+    Kokkos::Impl::throw_runtime_exception( msg.str() );
+  }
+}
+
+//----------------------------------------------------------------------------
+
+void ThreadsExec::finalize()
+{
+  verify_is_process("ThreadsExec::finalize",false);
+
+  fence();
+
+  resize_scratch(0,0);
+
+  const unsigned begin = s_threads_process.m_pool_base ? 1 : 0 ;
+
+  for ( unsigned i = s_thread_pool_size[0] ; begin < i-- ; ) {
+
+    if ( s_threads_exec[i] ) {
+
+      s_threads_exec[i]->m_pool_state = ThreadsExec::Terminating ;
+
+      wait_yield( s_threads_process.m_pool_state , ThreadsExec::Inactive );
+
+      s_threads_process.m_pool_state = ThreadsExec::Inactive ;
+    }
+
+    s_threads_pid[i] = 0 ;
+  }
+
+  if ( s_threads_process.m_pool_base ) {
+    ( & s_threads_process )->~ThreadsExec();
+    s_threads_exec[0] = 0 ;
+  }
+
+  Kokkos::hwloc::unbind_this_thread();
+
+  s_thread_pool_size[0] = 0 ;
+  s_thread_pool_size[1] = 0 ;
+  s_thread_pool_size[2] = 0 ;
+
+  // Reset master thread to run solo.
+  s_threads_process.m_pool_base     = 0 ;
+  s_threads_process.m_pool_rank     = 0 ;
+  s_threads_process.m_pool_size     = 1 ;
+  s_threads_process.m_pool_fan_size = 0 ;
+  s_threads_process.m_pool_state = ThreadsExec::Inactive ;
+}
+
+//----------------------------------------------------------------------------
+
+} /* namespace Impl */
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+Threads & Threads::instance(int)
+{
+  static Threads t ;
+  return t ;
+}
+
+int Threads::thread_pool_size( int depth )
+{
+  return Impl::s_thread_pool_size[depth];
+}
+
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+int Threads::thread_pool_rank()
+{
+  const pthread_t pid = pthread_self();
+  int i = 0;
+  while ( ( i < Impl::s_thread_pool_size[0] ) && ( pid != Impl::s_threads_pid[i] ) ) { ++i ; }
+  return i ;
+}
+#endif
+
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #if defined( KOKKOS_HAVE_PTHREAD ) || defined( KOKKOS_HAVE_WINTHREAD ) */
+
diff --git a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp
new file mode 100755
index 0000000000..e60a1094ad
--- /dev/null
+++ b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp
@@ -0,0 +1,1041 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_THREADSEXEC_HPP
+#define KOKKOS_THREADSEXEC_HPP
+
+#include <stdio.h>
+
+#include <utility>
+#include <impl/Kokkos_spinwait.hpp>
+#include <impl/Kokkos_FunctorAdapter.hpp>
+
+#include <Kokkos_Atomic.hpp>
+
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+//----------------------------------------------------------------------------
+
+template< class > struct ThreadsExecAdapter ;
+
+//----------------------------------------------------------------------------
+
+class ThreadsExecTeamMember ;
+
+class ThreadsExec {
+public:
+
+  // Fan array has log_2(NT) reduction threads plus 2 scan threads
+  // Currently limited to 16k threads.
+  enum { MAX_FAN_COUNT    = 16 };
+  enum { MAX_THREAD_COUNT = 1 << ( MAX_FAN_COUNT - 2 ) };
+  enum { VECTOR_LENGTH    = 8 };
+
+  /** \brief States of a worker thread */
+  enum { Terminating ///<  Termination in progress
+       , Inactive    ///<  Exists, waiting for work
+       , Active      ///<  Exists, performing work
+       , Rendezvous  ///<  Exists, waiting in a barrier or reduce
+
+       , ScanCompleted
+       , ScanAvailable
+       , ReductionAvailable
+       };
+
+private:
+
+  friend class ThreadsExecTeamMember ;
+  friend class ThreadsExecTeamVectorMember ;
+  friend class Kokkos::Threads ;
+
+  // Fan-in operations' root is the highest ranking thread
+  // to place the 'scan' reduction intermediate values on
+  // the threads that need them.
+  // For a simple reduction the thread location is arbitrary.
+
+  /** \brief  Reduction memory reserved for team reductions */
+  enum { REDUCE_TEAM_BASE = 512 };
+
+  ThreadsExec * const * m_pool_base ; ///< Base for pool fan-in
+
+  void        * m_scratch ;
+  int           m_scratch_reduce_end ;
+  int           m_scratch_thread_end ;
+  int           m_pool_rank ;
+  int           m_pool_size ;
+  int           m_pool_fan_size ;
+  int volatile  m_pool_state ;  ///< State for global synchronizations
+
+
+  static void global_lock();
+  static void global_unlock();
+  static bool spawn();
+
+  static void execute_resize_scratch( ThreadsExec & , const void * );
+  static void execute_sleep(          ThreadsExec & , const void * );
+  static void execute_get_binding(    ThreadsExec & , const void * );
+
+  ThreadsExec( const ThreadsExec & );
+  ThreadsExec & operator = ( const ThreadsExec & );
+
+  static void execute_serial( void (*)( ThreadsExec & , const void * ) );
+
+public:
+
+  KOKKOS_INLINE_FUNCTION int pool_size() const { return m_pool_size ; }
+  KOKKOS_INLINE_FUNCTION int pool_rank() const { return m_pool_rank ; }
+
+  static int get_thread_count();
+  static ThreadsExec * get_thread( const int init_thread_rank );
+
+  inline void * reduce_memory() const { return ((unsigned char *) m_scratch ); }
+  KOKKOS_INLINE_FUNCTION  void * scratch_memory() const { return ((unsigned char *) m_scratch ) + m_scratch_reduce_end ; }
+
+  static void driver(void);
+
+  ~ThreadsExec();
+  ThreadsExec();
+
+  static void * resize_scratch( size_t reduce_size , size_t thread_size );
+
+  static void * root_reduce_scratch();
+
+  static bool is_process();
+
+  static void verify_is_process( const std::string & , const bool initialized );
+
+  static int is_initialized();
+
+  static void initialize( unsigned thread_count ,
+                          unsigned use_numa_count ,
+                          unsigned use_cores_per_numa ,
+                          bool allow_asynchronous_threadpool );
+
+  static void finalize();
+
+  /* Given a requested team size, return valid team size */
+  static unsigned team_size_valid( unsigned );
+
+  static void print_configuration( std::ostream & , const bool detail = false );
+
+  //------------------------------------
+
+  static void wait_yield( volatile int & , const int );
+
+  //------------------------------------
+  // All-thread functions:
+
+  template< class FunctorType , class ArgTag >
+  inline
+  void fan_in_reduce( const FunctorType & f ) const
+    {
+      typedef Kokkos::Impl::FunctorValueJoin< FunctorType , ArgTag > Join ;
+      typedef Kokkos::Impl::FunctorFinal<     FunctorType , ArgTag > Final ;
+
+      const int rev_rank  = m_pool_size - ( m_pool_rank + 1 );
+
+      for ( int i = 0 ; i < m_pool_fan_size ; ++i ) {
+
+        ThreadsExec & fan = *m_pool_base[ rev_rank + ( 1 << i ) ] ;
+
+        Impl::spinwait( fan.m_pool_state , ThreadsExec::Active );
+
+        Join::join( f , reduce_memory() , fan.reduce_memory() );
+      }
+
+      if ( ! rev_rank ) {
+        Final::final( f , reduce_memory() );
+      }
+    }
+
+  inline
+  void fan_in() const
+    {
+      const int rev_rank = m_pool_size - ( m_pool_rank + 1 );
+
+      for ( int i = 0 ; i < m_pool_fan_size ; ++i ) {
+        Impl::spinwait( m_pool_base[rev_rank+(1<<i)]->m_pool_state , ThreadsExec::Active );
+      }
+    }
+
+  template< class FunctorType , class ArgTag >
+  inline
+  void scan_large( const FunctorType & f )
+    {
+      // Sequence of states:
+      //  0) Active             : entry and exit state
+      //  1) ReductionAvailable : reduction value available
+      //  2) ScanAvailable      : inclusive scan value available
+      //  3) Rendezvous         : All threads inclusive scan value are available
+      //  4) ScanCompleted      : exclusive scan value copied
+
+      typedef Kokkos::Impl::FunctorValueTraits< FunctorType , ArgTag > Traits ;
+      typedef Kokkos::Impl::FunctorValueJoin<   FunctorType , ArgTag > Join ;
+      typedef Kokkos::Impl::FunctorValueInit<   FunctorType , ArgTag > Init ;
+
+      typedef typename Traits::value_type scalar_type ;
+
+      const int      rev_rank = m_pool_size - ( m_pool_rank + 1 );
+      const unsigned count    = Traits::value_count( f );
+
+      scalar_type * const work_value = (scalar_type *) reduce_memory();
+
+      //--------------------------------
+      // Fan-in reduction with highest ranking thread as the root
+      for ( int i = 0 ; i < m_pool_fan_size ; ++i ) {
+        ThreadsExec & fan = *m_pool_base[ rev_rank + (1<<i) ];
+
+        // Wait: Active -> ReductionAvailable (or ScanAvailable)
+        Impl::spinwait( fan.m_pool_state , ThreadsExec::Active );
+        Join::join( f , work_value , fan.reduce_memory() );
+      }
+
+      // Copy reduction value to scan value before releasing from this phase.
+      for ( unsigned i = 0 ; i < count ; ++i ) { work_value[i+count] = work_value[i] ; }
+
+      if ( rev_rank ) {
+
+        // Set: Active -> ReductionAvailable
+        m_pool_state = ThreadsExec::ReductionAvailable ;
+
+        // Wait for contributing threads' scan value to be available.
+        if ( ( 1 << m_pool_fan_size ) < ( m_pool_rank + 1 ) ) {
+          ThreadsExec & th = *m_pool_base[ rev_rank + ( 1 << m_pool_fan_size ) ] ;
+
+          // Wait: Active             -> ReductionAvailable
+          // Wait: ReductionAvailable -> ScanAvailable
+          Impl::spinwait( th.m_pool_state , ThreadsExec::Active );
+          Impl::spinwait( th.m_pool_state , ThreadsExec::ReductionAvailable );
+
+          Join::join( f , work_value + count , ((scalar_type *)th.reduce_memory()) + count );
+        }
+
+        // This thread has completed inclusive scan
+        // Set: ReductionAvailable -> ScanAvailable
+        m_pool_state = ThreadsExec::ScanAvailable ;
+
+        // Wait for all threads to complete inclusive scan
+        // Wait: ScanAvailable -> Rendezvous
+        Impl::spinwait( m_pool_state , ThreadsExec::ScanAvailable );
+      }
+
+      //--------------------------------
+
+      for ( int i = 0 ; i < m_pool_fan_size ; ++i ) {
+        ThreadsExec & fan = *m_pool_base[ rev_rank + (1<<i) ];
+        // Wait: ReductionAvailable -> ScanAvailable
+        Impl::spinwait( fan.m_pool_state , ThreadsExec::ReductionAvailable );
+        // Set: ScanAvailable -> Rendezvous
+        fan.m_pool_state = ThreadsExec::Rendezvous ;
+      }
+
+      // All threads have completed the inclusive scan.
+      // All non-root threads are in the Rendezvous state.
+      // Threads are free to overwrite their reduction value.
+      //--------------------------------
+
+      if ( ( rev_rank + 1 ) < m_pool_size ) {
+        // Exclusive scan: copy the previous thread's inclusive scan value
+
+        ThreadsExec & th = *m_pool_base[ rev_rank + 1 ] ; // Not the root thread
+
+        const scalar_type * const src_value = ((scalar_type *)th.reduce_memory()) + count ;
+
+        for ( unsigned j = 0 ; j < count ; ++j ) { work_value[j] = src_value[j]; }
+      }
+      else {
+        (void) Init::init( f , work_value );
+      }
+
+      //--------------------------------
+      // Wait for all threads to copy previous thread's inclusive scan value
+      // Wait for all threads: Rendezvous -> ScanCompleted
+      for ( int i = 0 ; i < m_pool_fan_size ; ++i ) {
+        Impl::spinwait( m_pool_base[ rev_rank + (1<<i) ]->m_pool_state , ThreadsExec::Rendezvous );
+      }
+      if ( rev_rank ) {
+        // Set: ScanAvailable -> ScanCompleted
+        m_pool_state = ThreadsExec::ScanCompleted ;
+        // Wait: ScanCompleted -> Active
+        Impl::spinwait( m_pool_state , ThreadsExec::ScanCompleted );
+      }
+      // Set: ScanCompleted -> Active
+      for ( int i = 0 ; i < m_pool_fan_size ; ++i ) {
+        m_pool_base[ rev_rank + (1<<i) ]->m_pool_state = ThreadsExec::Active ;
+      }
+    }
+
+  template< class FunctorType , class ArgTag >
+  inline
+  void scan_small( const FunctorType & f )
+    {
+      typedef Kokkos::Impl::FunctorValueTraits< FunctorType , ArgTag > Traits ;
+      typedef Kokkos::Impl::FunctorValueJoin<   FunctorType , ArgTag > Join ;
+      typedef Kokkos::Impl::FunctorValueInit<   FunctorType , ArgTag > Init ;
+
+      typedef typename Traits::value_type scalar_type ;
+
+      const int      rev_rank = m_pool_size - ( m_pool_rank + 1 );
+      const unsigned count    = Traits::value_count( f );
+
+      scalar_type * const work_value = (scalar_type *) reduce_memory();
+
+      //--------------------------------
+      // Fan-in reduction with highest ranking thread as the root
+      for ( int i = 0 ; i < m_pool_fan_size ; ++i ) {
+        // Wait: Active -> Rendezvous
+        Impl::spinwait( m_pool_base[ rev_rank + (1<<i) ]->m_pool_state , ThreadsExec::Active );
+      }
+
+      for ( unsigned i = 0 ; i < count ; ++i ) { work_value[i+count] = work_value[i]; }
+
+      if ( rev_rank ) {
+        m_pool_state = ThreadsExec::Rendezvous ;
+        // Wait: Rendezvous -> Active
+        Impl::spinwait( m_pool_state , ThreadsExec::Rendezvous );
+      }
+      else {
+        // Root thread does the thread-scan before releasing threads
+
+        scalar_type * ptr_prev = 0 ;
+
+        for ( int rank = 0 ; rank < m_pool_size ; ++rank ) {
+          scalar_type * const ptr = (scalar_type *) get_thread( rank )->reduce_memory();
+          if ( rank ) {
+            for ( unsigned i = 0 ; i < count ; ++i ) { ptr[i] = ptr_prev[ i + count ]; }
+            Join::join( f , ptr + count , ptr );
+          }
+          else {
+            (void) Init::init( f , ptr );
+          }
+          ptr_prev = ptr ;
+        }
+      }
+
+      for ( int i = 0 ; i < m_pool_fan_size ; ++i ) {
+        m_pool_base[ rev_rank + (1<<i) ]->m_pool_state = ThreadsExec::Active ;
+      }
+    }
+
+  //------------------------------------
+  /** \brief  Wait for previous asynchronous functor to
+   *          complete and release the Threads device.
+   *          Acquire the Threads device and start this functor.
+   */
+  static void start( void (*)( ThreadsExec & , const void * ) , const void * );
+
+  static int  in_parallel();
+  static void fence();
+  static bool sleep();
+  static bool wake();
+};
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+class ThreadsExecTeamMember {
+private:
+
+  enum { TEAM_REDUCE_SIZE = 512 };
+
+  typedef Kokkos::Threads execution_space ;
+  typedef execution_space::scratch_memory_space space ;
+
+  Impl::ThreadsExec   & m_exec ;
+  space                 m_team_shared ;
+  ThreadsExec * const * m_team_base ; ///< Base for team fan-in
+  int                   m_team_shared_size ;
+  int                   m_team_size ;
+  int                   m_team_rank ;
+  int                   m_team_rank_rev ;
+  int                   m_league_size ;
+  int                   m_league_end ;
+  int                   m_league_rank ;
+
+  inline
+  void set_team_shared()
+    { new( & m_team_shared ) space( ((char *) (*m_team_base)->scratch_memory()) + TEAM_REDUCE_SIZE , m_team_shared_size ); }
+  
+  // Fan-in and wait until the matching fan-out is called.
+  // The root thread which does not wait will return true.
+  // All other threads will return false during the fan-out.
+  KOKKOS_INLINE_FUNCTION bool team_fan_in() const
+    {
+      int n , j ;
+
+      // Wait for fan-in threads
+      for ( n = 1 ; ( ! ( m_team_rank_rev & n ) ) && ( ( j = m_team_rank_rev + n ) < m_team_size ) ; n <<= 1 ) {
+        Impl::spinwait( m_team_base[j]->m_pool_state , ThreadsExec::Active );
+      }
+
+      // If not root then wait for release
+      if ( m_team_rank_rev ) {
+        m_exec.m_pool_state = ThreadsExec::Rendezvous ;
+        Impl::spinwait( m_exec.m_pool_state , ThreadsExec::Rendezvous );
+      }
+
+      return ! m_team_rank_rev ;
+    }
+
+  KOKKOS_INLINE_FUNCTION void team_fan_out() const
+    {
+      int n , j ;
+      for ( n = 1 ; ( ! ( m_team_rank_rev & n ) ) && ( ( j = m_team_rank_rev + n ) < m_team_size ) ; n <<= 1 ) {
+        m_team_base[j]->m_pool_state = ThreadsExec::Active ;
+      }
+    }
+
+public:
+
+  KOKKOS_INLINE_FUNCTION static int team_reduce_size() { return TEAM_REDUCE_SIZE ; }
+
+  KOKKOS_INLINE_FUNCTION
+  const execution_space::scratch_memory_space & team_shmem() const
+    { return m_team_shared ; }
+
+  KOKKOS_INLINE_FUNCTION int league_rank() const { return m_league_rank ; }
+  KOKKOS_INLINE_FUNCTION int league_size() const { return m_league_size ; }
+  KOKKOS_INLINE_FUNCTION int team_rank() const { return m_team_rank ; }
+  KOKKOS_INLINE_FUNCTION int team_size() const { return m_team_size ; }
+
+  KOKKOS_INLINE_FUNCTION void team_barrier() const
+    {
+      team_fan_in();
+      team_fan_out();
+    }
+
+  template<class ValueType>
+  KOKKOS_INLINE_FUNCTION
+  void team_broadcast(ValueType& value, const int& thread_id) const
+  {
+#if ! defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+    { }
+#else
+    // Make sure there is enough scratch space:
+    typedef typename if_c< sizeof(ValueType) < TEAM_REDUCE_SIZE
+                         , ValueType , void >::type type ;
+
+    type * const local_value = ((type*) m_exec.scratch_memory());
+    if(team_rank() == thread_id)
+      *local_value = value;
+    memory_fence();
+    team_barrier();
+    value = *local_value;
+#endif
+  }
+
+  template< typename Type >
+  KOKKOS_INLINE_FUNCTION Type team_reduce( const Type & value ) const
+#if ! defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+    { return Type(); }
+#else
+    {
+      // Make sure there is enough scratch space:
+      typedef typename if_c< sizeof(Type) < ThreadsExec::REDUCE_TEAM_BASE , Type , void >::type type ;
+
+      *((volatile type*) m_exec.scratch_memory() ) = value ;
+
+      memory_fence();
+
+      type & accum = *((type *) m_team_base[0]->scratch_memory() );
+
+      if ( team_fan_in() ) {
+        for ( int i = 1 ; i < m_team_size ; ++i ) {
+          accum += *((type *) m_team_base[i]->scratch_memory() );
+        }
+        memory_fence();
+      }
+
+      team_fan_out();
+
+      return accum ;
+    }
+#endif
+
+#ifdef KOKKOS_HAVE_CXX11
+  template< class ValueType, class JoinOp >
+  KOKKOS_INLINE_FUNCTION ValueType
+    team_reduce( const ValueType & value
+               , const JoinOp & op_in ) const
+  #if ! defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+    { return ValueType(); }
+  #else
+    {
+      typedef ValueType value_type;
+      const JoinLambdaAdapter<value_type,JoinOp> op(op_in);
+  #endif
+#else // KOKKOS_HAVE_CXX11
+  template< class JoinOp >
+  KOKKOS_INLINE_FUNCTION typename JoinOp::value_type
+    team_reduce( const typename JoinOp::value_type & value
+               , const JoinOp & op ) const
+  #if ! defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+    { return typename JoinOp::value_type(); }
+  #else
+    {
+      typedef typename JoinOp::value_type value_type;
+  #endif
+#endif // KOKKOS_HAVE_CXX11
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+      // Make sure there is enough scratch space:
+      typedef typename if_c< sizeof(value_type) < ThreadsExec::REDUCE_TEAM_BASE
+                           , value_type , void >::type type ;
+
+      type * const local_value = ((type*) m_exec.scratch_memory());
+
+      // Set this thread's contribution
+      *local_value = value ;
+
+      // Fence to make sure the base team member has access:
+      memory_fence();
+
+      if ( team_fan_in() ) {
+        // The last thread to synchronize returns true, all other threads wait for team_fan_out()
+        type * const team_value = ((type*) m_team_base[0]->scratch_memory());
+
+        // Join to the team value:
+        for ( int i = 1 ; i < m_team_size ; ++i ) {
+          op.join( *team_value , *((type*) m_team_base[i]->scratch_memory()) );
+        }
+
+        // Team base thread may "lap" member threads so copy out to their local value.
+        for ( int i = 1 ; i < m_team_size ; ++i ) {
+          *((type*) m_team_base[i]->scratch_memory()) = *team_value ;
+        }
+
+        // Fence to make sure all team members have access
+        memory_fence();
+      }
+
+      team_fan_out();
+
+      // Value was changed by the team base
+      return *((type volatile const *) local_value);
+    }
+#endif
+
+  /** \brief  Intra-team exclusive prefix sum with team_rank() ordering
+   *          with intra-team non-deterministic ordering accumulation.
+   *
+   *  The global inter-team accumulation value will, at the end of the
+   *  league's parallel execution, be the scan's total.
+   *  Parallel execution ordering of the league's teams is non-deterministic.
+   *  As such the base value for each team's scan operation is similarly
+   *  non-deterministic.
+   */
+  template< typename ArgType >
+  KOKKOS_INLINE_FUNCTION ArgType team_scan( const ArgType & value , ArgType * const global_accum ) const
+#if ! defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+    { return ArgType(); }
+#else
+    {
+      // Make sure there is enough scratch space:
+      typedef typename if_c< sizeof(ArgType) < ThreadsExec::REDUCE_TEAM_BASE , ArgType , void >::type type ;
+
+      volatile type * const work_value  = ((type*) m_exec.scratch_memory());
+
+      *work_value = value ;
+
+      memory_fence();
+
+      if ( team_fan_in() ) {
+        // The last thread to synchronize returns true, all other threads wait for team_fan_out()
+        // m_team_base[0]                 == highest ranking team member
+        // m_team_base[ m_team_size - 1 ] == lowest ranking team member
+        //
+        // 1) copy from lower to higher rank, initialize lowest rank to zero
+        // 2) prefix sum from lowest to highest rank, skipping lowest rank
+
+        type accum = 0 ;
+
+        if ( global_accum ) {
+          for ( int i = m_team_size ; i-- ; ) {
+            type & val = *((type*) m_team_base[i]->scratch_memory());
+            accum += val ;
+          }
+          accum = atomic_fetch_add( global_accum , accum );
+        }
+
+        for ( int i = m_team_size ; i-- ; ) {
+          type & val = *((type*) m_team_base[i]->scratch_memory());
+          const type offset = accum ;
+          accum += val ;
+          val = offset ;
+        }
+
+        memory_fence();
+      }
+
+      team_fan_out();
+
+      return *work_value ;
+    }
+#endif
+
+  /** \brief  Intra-team exclusive prefix sum with team_rank() ordering.
+   *
+   *  The highest rank thread can compute the reduction total as
+   *    reduction_total = dev.team_scan( value ) + value ;
+   */
+  template< typename ArgType >
+  KOKKOS_INLINE_FUNCTION ArgType team_scan( const ArgType & value ) const
+    { return this-> template team_scan<ArgType>( value , 0 ); }
+
+#ifdef KOKKOS_HAVE_CXX11
+
+  /** \brief  Inter-thread parallel for. Executes op(iType i) for each i=0..N-1.
+   *
+   * The range i=0..N-1 is mapped to all threads of the the calling thread team.
+   * This functionality requires C++11 support.*/
+  template< typename iType, class Operation>
+  KOKKOS_INLINE_FUNCTION void team_par_for(const iType n, const Operation & op) const {
+    const int chunk = ((n+m_team_size-1)/m_team_size);
+    const int start = chunk*m_team_rank;
+    const int end = start+chunk<n?start+chunk:n;
+    for(int i=start; i<end ; i++) {
+      op(i);
+    }
+  }
+#endif
+  //----------------------------------------
+  // Private for the driver
+
+  template< class Arg0 , class Arg1 >
+  ThreadsExecTeamMember( Impl::ThreadsExec & exec
+                       , const TeamPolicy< Arg0 , Arg1 , Kokkos::Threads > & team 
+                       , const int shared_size )
+    : m_exec( exec )
+    , m_team_shared(0,0)
+    , m_team_base(0)
+    , m_team_shared_size( shared_size )
+    , m_team_size(0)
+    , m_team_rank(0)
+    , m_team_rank_rev(0)
+    , m_league_size(0)
+    , m_league_end(0)
+    , m_league_rank(0)
+    {
+      if ( team.league_size() ) {
+        // Execution is using device-team interface:
+
+        const int pool_rank_rev = exec.pool_size() - ( exec.pool_rank() + 1 );
+        const int team_rank_rev = pool_rank_rev % team.team_alloc();
+
+        // May be using fewer threads per team than a multiple of threads per core,
+        // some threads will idle.
+
+        if ( team_rank_rev < team.team_size() ) {
+          const size_t pool_league_size     = exec.pool_size() / team.team_alloc() ;
+          const size_t pool_league_rank_rev = pool_rank_rev / team.team_alloc() ;
+          const size_t pool_league_rank     = pool_league_size - ( pool_league_rank_rev + 1 );
+
+          m_team_base        = exec.m_pool_base + team.team_alloc() * pool_league_rank_rev ;
+          m_team_size        = team.team_size() ;
+          m_team_rank        = team.team_size() - ( team_rank_rev + 1 );
+          m_team_rank_rev    = team_rank_rev ;
+          m_league_size      = team.league_size();
+          m_league_rank      = ( team.league_size() *  pool_league_rank    ) / pool_league_size ;
+          m_league_end       = ( team.league_size() * (pool_league_rank+1) ) / pool_league_size ;
+
+          set_team_shared();
+        }
+      }
+    }
+
+  bool valid() const
+    { return m_league_rank < m_league_end ; }
+
+  void next()
+    {
+      if ( ++m_league_rank < m_league_end ) {
+        team_barrier();
+        set_team_shared();
+      }
+    }
+};
+} /* namespace Impl */
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+inline int Threads::in_parallel()
+{ return Impl::ThreadsExec::in_parallel(); }
+
+inline int Threads::is_initialized()
+{ return Impl::ThreadsExec::is_initialized(); }
+
+inline void Threads::initialize(
+  unsigned threads_count ,
+  unsigned use_numa_count ,
+  unsigned use_cores_per_numa ,
+  bool allow_asynchronous_threadpool )
+{
+  Impl::ThreadsExec::initialize( threads_count , use_numa_count , use_cores_per_numa , allow_asynchronous_threadpool );
+}
+
+inline void Threads::finalize()
+{
+  Impl::ThreadsExec::finalize();
+}
+
+inline void Threads::print_configuration( std::ostream & s , const bool detail )
+{
+  Impl::ThreadsExec::print_configuration( s , detail );
+}
+
+inline bool Threads::sleep()
+{ return Impl::ThreadsExec::sleep() ; }
+
+inline bool Threads::wake()
+{ return Impl::ThreadsExec::wake() ; }
+
+inline void Threads::fence()
+{ Impl::ThreadsExec::fence() ; }
+
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+template< class Arg0 , class Arg1 >
+class TeamPolicy< Arg0 , Arg1 , Kokkos::Threads >
+{
+private:
+
+  int m_league_size ;
+  int m_team_size ;
+  int m_team_alloc ;
+
+  inline
+  void init( const int league_size_request 
+           , const int team_size_request )
+   {
+      const int pool_size  = execution_space::thread_pool_size(0);
+      const int team_max   = execution_space::thread_pool_size(1);
+      const int team_grain = execution_space::thread_pool_size(2);
+
+      m_league_size = league_size_request ;
+
+      m_team_size = team_size_request < team_max ?
+                    team_size_request : team_max ;
+
+      // Round team size up to a multiple of 'team_gain'
+      const int team_size_grain = team_grain * ( ( m_team_size + team_grain - 1 ) / team_grain );
+      const int team_count      = pool_size / team_size_grain ;
+
+      // Constraint : pool_size = m_team_alloc * team_count
+      m_team_alloc = pool_size / team_count ;
+   }
+
+
+public:
+
+  //! Tag this class as a kokkos execution policy
+  typedef TeamPolicy       execution_policy ; 
+  typedef Kokkos::Threads  execution_space ;
+
+  typedef typename
+    Impl::if_c< ! Impl::is_same< Kokkos::Threads , Arg0 >::value , Arg0 , Arg1 >::type
+      work_tag ;
+
+  //----------------------------------------
+
+  template< class FunctorType >
+  inline static
+  int team_size_max( const FunctorType & )
+    { return execution_space::thread_pool_size(1); }
+
+  template< class FunctorType >
+  static int team_size_recommended( const FunctorType & )
+    { return execution_space::thread_pool_size(2); }
+
+  //----------------------------------------
+
+  inline int team_size() const { return m_team_size ; }
+  inline int team_alloc() const { return m_team_alloc ; }
+  inline int league_size() const { return m_league_size ; }
+
+  /** \brief  Specify league size, request team size */
+  TeamPolicy( execution_space & , int league_size_request , int team_size_request , int vector_length_request = 1 )
+    : m_league_size(0)
+    , m_team_size(0)
+    , m_team_alloc(0)
+    { init(league_size_request,team_size_request); (void) vector_length_request; }
+
+  TeamPolicy( int league_size_request , int team_size_request , int vector_length_request = 1 )
+    : m_league_size(0)
+    , m_team_size(0)
+    , m_team_alloc(0)
+    { init(league_size_request,team_size_request); (void) vector_length_request; }
+
+  typedef Impl::ThreadsExecTeamMember member_type ;
+
+  friend class Impl::ThreadsExecTeamMember ;
+};
+
+
+} /* namespace Kokkos */
+
+
+#ifdef KOKKOS_HAVE_CXX11
+
+namespace Kokkos {
+
+template<typename iType>
+KOKKOS_INLINE_FUNCTION
+Impl::TeamThreadLoopBoundariesStruct<iType,Impl::ThreadsExecTeamMember>
+  TeamThreadLoop(const Impl::ThreadsExecTeamMember& thread, const iType& count) {
+  return Impl::TeamThreadLoopBoundariesStruct<iType,Impl::ThreadsExecTeamMember>(thread,count);
+}
+
+template<typename iType>
+KOKKOS_INLINE_FUNCTION
+Impl::ThreadVectorLoopBoundariesStruct<iType,Impl::ThreadsExecTeamMember >
+  ThreadVectorLoop(const Impl::ThreadsExecTeamMember& thread, const iType& count) {
+  return Impl::ThreadVectorLoopBoundariesStruct<iType,Impl::ThreadsExecTeamMember >(thread,count);
+}
+
+
+KOKKOS_INLINE_FUNCTION
+Impl::ThreadSingleStruct<Impl::ThreadsExecTeamMember> PerTeam(const Impl::ThreadsExecTeamMember& thread) {
+  return Impl::ThreadSingleStruct<Impl::ThreadsExecTeamMember>(thread);
+}
+
+KOKKOS_INLINE_FUNCTION
+Impl::VectorSingleStruct<Impl::ThreadsExecTeamMember> PerThread(const Impl::ThreadsExecTeamMember& thread) {
+  return Impl::VectorSingleStruct<Impl::ThreadsExecTeamMember>(thread);
+}
+} // namespace Kokkos
+
+namespace Kokkos {
+
+  /** \brief  Inter-thread parallel_for. Executes lambda(iType i) for each i=0..N-1.
+   *
+   * The range i=0..N-1 is mapped to all threads of the the calling thread team.
+   * This functionality requires C++11 support.*/
+template<typename iType, class Lambda>
+KOKKOS_INLINE_FUNCTION
+void parallel_for(const Impl::TeamThreadLoopBoundariesStruct<iType,Impl::ThreadsExecTeamMember>& loop_boundaries, const Lambda& lambda) {
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment)
+    lambda(i);
+}
+
+/** \brief  Inter-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all threads of the the calling thread team and a summation of
+ * val is performed and put into result. This functionality requires C++11 support.*/
+template< typename iType, class Lambda, typename ValueType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce(const Impl::TeamThreadLoopBoundariesStruct<iType,Impl::ThreadsExecTeamMember>& loop_boundaries,
+                     const Lambda & lambda, ValueType& result) {
+
+  result = ValueType();
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    ValueType tmp = ValueType();
+    lambda(i,tmp);
+    result+=tmp;
+  }
+
+  result = loop_boundaries.thread.team_reduce(result,Impl::JoinAdd<ValueType>());
+}
+
+/** \brief  Intra-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a reduction of
+ * val is performed using JoinType(ValueType& val, const ValueType& update) and put into init_result.
+ * The input value of init_result is used as initializer for temporary variables of ValueType. Therefore
+ * the input value should be the neutral element with respect to the join operation (e.g. '0 for +-' or
+ * '1 for *'). This functionality requires C++11 support.*/
+template< typename iType, class Lambda, typename ValueType, class JoinType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce(const Impl::TeamThreadLoopBoundariesStruct<iType,Impl::ThreadsExecTeamMember>& loop_boundaries,
+                     const Lambda & lambda, const JoinType& join, ValueType& init_result) {
+
+  ValueType result = init_result;
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    ValueType tmp = ValueType();
+    lambda(i,tmp);
+    join(result,tmp);
+  }
+
+  init_result = loop_boundaries.thread.team_reduce(result,Impl::JoinLambdaAdapter<ValueType,JoinType>(join));
+}
+
+} //namespace Kokkos
+
+
+namespace Kokkos {
+/** \brief  Intra-thread vector parallel_for. Executes lambda(iType i) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes of the the calling thread.
+ * This functionality requires C++11 support.*/
+template<typename iType, class Lambda>
+KOKKOS_INLINE_FUNCTION
+void parallel_for(const Impl::ThreadVectorLoopBoundariesStruct<iType,Impl::ThreadsExecTeamMember >&
+    loop_boundaries, const Lambda& lambda) {
+  #ifdef KOKKOS_HAVE_PRAGMA_IVDEP
+  #pragma ivdep
+  #endif
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment)
+    lambda(i);
+}
+
+/** \brief  Intra-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a summation of
+ * val is performed and put into result. This functionality requires C++11 support.*/
+template< typename iType, class Lambda, typename ValueType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce(const Impl::ThreadVectorLoopBoundariesStruct<iType,Impl::ThreadsExecTeamMember >&
+      loop_boundaries, const Lambda & lambda, ValueType& result) {
+  result = ValueType();
+#ifdef KOKKOS_HAVE_PRAGMA_IVDEP
+#pragma ivdep
+#endif
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    ValueType tmp = ValueType();
+    lambda(i,tmp);
+    result+=tmp;
+  }
+}
+
+/** \brief  Intra-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a reduction of
+ * val is performed using JoinType(ValueType& val, const ValueType& update) and put into init_result.
+ * The input value of init_result is used as initializer for temporary variables of ValueType. Therefore
+ * the input value should be the neutral element with respect to the join operation (e.g. '0 for +-' or
+ * '1 for *'). This functionality requires C++11 support.*/
+template< typename iType, class Lambda, typename ValueType, class JoinType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce(const Impl::ThreadVectorLoopBoundariesStruct<iType,Impl::ThreadsExecTeamMember >&
+      loop_boundaries, const Lambda & lambda, const JoinType& join, ValueType& init_result) {
+
+  ValueType result = init_result;
+#ifdef KOKKOS_HAVE_PRAGMA_IVDEP
+#pragma ivdep
+#endif
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    ValueType tmp = ValueType();
+    lambda(i,tmp);
+    join(result,tmp);
+  }
+  init_result = result;
+}
+
+/** \brief  Intra-thread vector parallel exclusive prefix sum. Executes lambda(iType i, ValueType & val, bool final)
+ *          for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes in the thread and a scan operation is performed.
+ * Depending on the target execution space the operator might be called twice: once with final=false
+ * and once with final=true. When final==true val contains the prefix sum value. The contribution of this
+ * "i" needs to be added to val no matter whether final==true or not. In a serial execution
+ * (i.e. team_size==1) the operator is only called once with final==true. Scan_val will be set
+ * to the final sum value over all vector lanes.
+ * This functionality requires C++11 support.*/
+template< typename iType, class FunctorType >
+KOKKOS_INLINE_FUNCTION
+void parallel_scan(const Impl::ThreadVectorLoopBoundariesStruct<iType,Impl::ThreadsExecTeamMember >&
+      loop_boundaries, const FunctorType & lambda) {
+
+  typedef Kokkos::Impl::FunctorValueTraits< FunctorType , void > ValueTraits ;
+  typedef typename ValueTraits::value_type value_type ;
+
+  value_type scan_val = value_type();
+
+#ifdef KOKKOS_HAVE_PRAGMA_IVDEP
+#pragma ivdep
+#endif
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    lambda(i,scan_val,true);
+  }
+}
+
+} // namespace Kokkos
+
+namespace Kokkos {
+
+template<class FunctorType>
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::VectorSingleStruct<Impl::ThreadsExecTeamMember>& single_struct, const FunctorType& lambda) {
+  lambda();
+}
+
+template<class FunctorType>
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::ThreadSingleStruct<Impl::ThreadsExecTeamMember>& single_struct, const FunctorType& lambda) {
+  if(single_struct.team_member.team_rank()==0) lambda();
+}
+
+template<class FunctorType, class ValueType>
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::VectorSingleStruct<Impl::ThreadsExecTeamMember>& single_struct, const FunctorType& lambda, ValueType& val) {
+  lambda(val);
+}
+
+template<class FunctorType, class ValueType>
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::ThreadSingleStruct<Impl::ThreadsExecTeamMember>& single_struct, const FunctorType& lambda, ValueType& val) {
+  if(single_struct.team_member.team_rank()==0) {
+    lambda(val);
+  }
+  single_struct.team_member.team_broadcast(val,0);
+}
+}
+#endif // KOKKOS_HAVE_CXX11
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #define KOKKOS_THREADSEXEC_HPP */
+
diff --git a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec_base.cpp b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec_base.cpp
new file mode 100755
index 0000000000..1c875328c7
--- /dev/null
+++ b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec_base.cpp
@@ -0,0 +1,254 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <Kokkos_Core_fwd.hpp>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#if defined( KOKKOS_HAVE_PTHREAD )
+
+/* Standard 'C' Linux libraries */
+
+#include <pthread.h>
+#include <sched.h>
+#include <errno.h>
+
+/* Standard C++ libaries */
+
+#include <cstdlib>
+#include <string>
+#include <iostream>
+#include <stdexcept>
+
+#include <Kokkos_Threads.hpp>
+
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+namespace {
+
+pthread_mutex_t host_internal_pthread_mutex = PTHREAD_MUTEX_INITIALIZER ;
+
+// Pthreads compatible driver.
+// Recovery from an exception would require constant intra-thread health
+// verification; which would negatively impact runtime.  As such simply
+// abort the process.
+
+void * internal_pthread_driver( void * )
+{
+  try {
+    ThreadsExec::driver();
+  }
+  catch( const std::exception & x ) {
+    std::cerr << "Exception thrown from worker thread: " << x.what() << std::endl ;
+    std::cerr.flush();
+    std::abort();
+  }
+  catch( ... ) {
+    std::cerr << "Exception thrown from worker thread" << std::endl ;
+    std::cerr.flush();
+    std::abort();
+  }
+  return NULL ;
+}
+
+} // namespace
+
+//----------------------------------------------------------------------------
+// Spawn a thread
+
+bool ThreadsExec::spawn()
+{
+  bool result = false ;
+
+  pthread_attr_t attr ;
+
+  if ( 0 == pthread_attr_init( & attr ) ||
+       0 == pthread_attr_setscope(       & attr, PTHREAD_SCOPE_SYSTEM ) ||
+       0 == pthread_attr_setdetachstate( & attr, PTHREAD_CREATE_DETACHED ) ) {
+
+    pthread_t pt ;
+
+    result = 0 == pthread_create( & pt, & attr, internal_pthread_driver, 0 );
+  }
+
+  pthread_attr_destroy( & attr );
+
+  return result ;
+}
+
+//----------------------------------------------------------------------------
+
+bool ThreadsExec::is_process()
+{
+  static const pthread_t master_pid = pthread_self();
+
+  return pthread_equal( master_pid , pthread_self() );
+}
+
+void ThreadsExec::global_lock()
+{
+  pthread_mutex_lock( & host_internal_pthread_mutex );
+}
+
+void ThreadsExec::global_unlock()
+{
+  pthread_mutex_unlock( & host_internal_pthread_mutex );
+}
+
+//----------------------------------------------------------------------------
+
+void ThreadsExec::wait_yield( volatile int & flag , const int value )
+{
+  while ( value == flag ) { sched_yield(); }
+}
+
+} // namespace Impl
+} // namespace Kokkos
+
+/* end #if defined( KOKKOS_HAVE_PTHREAD ) */
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#elif defined( KOKKOS_HAVE_WINTHREAD )
+
+/* Windows libraries */
+#include <windows.h>
+#include <process.h>
+
+/* Standard C++ libaries */
+
+#include <cstdlib>
+#include <string>
+#include <iostream>
+#include <stdexcept>
+
+#include <Kokkos_Threads.hpp>
+
+//----------------------------------------------------------------------------
+// Driver for each created pthread
+
+namespace Kokkos {
+namespace Impl {
+namespace {
+
+unsigned WINAPI internal_winthread_driver( void * arg )
+{
+  ThreadsExec::driver();
+
+  return 0 ;
+}
+
+class ThreadLockWindows {
+private:
+  CRITICAL_SECTION  m_handle ;
+
+  ~ThreadLockWindows()
+  { DeleteCriticalSection( & m_handle ); }
+
+  ThreadLockWindows();
+  { InitializeCriticalSection( & m_handle ); }
+
+  ThreadLockWindows( const ThreadLockWindows & );
+  ThreadLockWindows & operator = ( const ThreadLockWindows & );
+
+public:
+
+  static ThreadLockWindows & singleton();
+
+  void lock()
+  { EnterCriticalSection( & m_handle ); }
+
+  void unlock()
+  { LeaveCriticalSection( & m_handle ); }
+};
+
+ThreadLockWindows & ThreadLockWindows::singleton()
+{ static ThreadLockWindows self ; return self ; }
+
+} // namespace <>
+} // namespace Kokkos
+} // namespace Impl
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+// Spawn this thread
+
+bool ThreadsExec::spawn()
+{
+  unsigned Win32ThreadID = 0 ;
+
+  HANDLE handle =
+    _beginthreadex(0,0,internal_winthread_driver,0,0, & Win32ThreadID );
+
+  return ! handle ;
+}
+
+bool ThreadsExec::is_process() { return true ; }
+
+void ThreadsExec::global_lock()
+{ ThreadLockWindows::singleton().lock(); }
+
+void ThreadsExec::global_unlock()
+{ ThreadLockWindows::singleton().unlock(); }
+
+void ThreadsExec::wait_yield( volatile int & flag , const int value ) {}
+{
+  while ( value == flag ) { Sleep(0); }
+}
+
+} // namespace Impl
+} // namespace Kokkos
+
+#endif /* end #elif defined( KOKKOS_HAVE_WINTHREAD ) */
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+
+
diff --git a/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp b/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp
new file mode 100755
index 0000000000..4bb1b25f8f
--- /dev/null
+++ b/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp
@@ -0,0 +1,427 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_THREADS_PARALLEL_HPP
+#define KOKKOS_THREADS_PARALLEL_HPP
+
+#include <vector>
+
+#include <Kokkos_Parallel.hpp>
+
+#include <impl/Kokkos_StaticAssert.hpp>
+#include <impl/Kokkos_FunctorAdapter.hpp>
+
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+template< class FunctorType , class Arg0 , class Arg1 , class Arg2 >
+class ParallelFor< FunctorType , Kokkos::RangePolicy< Arg0 , Arg1 , Arg2 , Kokkos::Threads > >
+{
+private:
+
+  typedef Kokkos::RangePolicy< Arg0 , Arg1 , Arg2 , Kokkos::Threads > Policy ;
+
+  const FunctorType  m_func ;
+  const Policy       m_policy ;
+
+  template< class PType >
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void driver( typename Impl::enable_if<
+                 ( Impl::is_same< typename PType::work_tag , void >::value )
+                 , const FunctorType & >::type functor
+             , const PType & range )
+    {
+      const typename PType::member_type e = range.end();
+      for ( typename PType::member_type i = range.begin() ; i < e ; ++i ) {
+        functor( i );
+      }
+    }
+
+  template< class PType >
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void driver( typename Impl::enable_if<
+                 ( ! Impl::is_same< typename PType::work_tag , void >::value )
+                 , const FunctorType & >::type functor
+             , const PType & range )
+    {
+      const typename PType::member_type e = range.end();
+      for ( typename PType::member_type i = range.begin() ; i < e ; ++i ) {
+        functor( typename PType::work_tag() , i );
+      }
+    }
+
+  static void execute( ThreadsExec & exec , const void * arg )
+  {
+    const ParallelFor & self = * ((const ParallelFor *) arg );
+
+    driver( self.m_func , typename Policy::WorkRange( self.m_policy , exec.pool_rank() , exec.pool_size() ) );
+
+    exec.fan_in();
+  }
+
+public:
+
+  ParallelFor( const FunctorType & functor
+             , const Policy      & policy )
+    : m_func( functor )
+    , m_policy( policy )
+    {
+      ThreadsExec::start( & ParallelFor::execute , this );
+
+      ThreadsExec::fence();
+    }
+};
+
+template< class FunctorType , class Arg0 , class Arg1 >
+class ParallelFor< FunctorType , Kokkos::TeamPolicy< Arg0 , Arg1 , Kokkos::Threads > >
+{
+private:
+
+  typedef TeamPolicy< Arg0 , Arg1 , Kokkos::Threads >  Policy ;
+
+  const FunctorType  m_func ;
+  const Policy       m_policy ;
+  const int          m_shared ;
+
+  template< class TagType >
+  KOKKOS_FORCEINLINE_FUNCTION
+  void driver( typename Impl::enable_if< Impl::is_same< TagType , void >::value ,
+                 const typename Policy::member_type & >::type member ) const
+    { m_func( member ); }
+
+  template< class TagType >
+  KOKKOS_FORCEINLINE_FUNCTION
+  void driver( typename Impl::enable_if< ! Impl::is_same< TagType , void >::value ,
+                 const typename Policy::member_type & >::type member ) const
+    { m_func( TagType() , member ); }
+
+  static void execute( ThreadsExec & exec , const void * arg )
+  {
+    const ParallelFor & self = * ((const ParallelFor *) arg );
+
+    typename Policy::member_type member( exec , self.m_policy , self.m_shared );
+
+    for ( ; member.valid() ; member.next() ) {
+      self.ParallelFor::template driver< typename Policy::work_tag >( member );
+    }
+
+    exec.fan_in();
+  }
+
+public:
+
+  ParallelFor( const FunctorType & functor
+              , const Policy      & policy )
+    : m_func( functor )
+    , m_policy( policy )
+    , m_shared( FunctorTeamShmemSize< FunctorType >::value( functor , policy.team_size() ) )
+    {
+      ThreadsExec::resize_scratch( 0 , Policy::member_type::team_reduce_size() + m_shared );
+
+      ThreadsExec::start( & ParallelFor::execute , this );
+
+      ThreadsExec::fence();
+    }
+};
+
+
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+template< class FunctorType , class Arg0 , class Arg1 , class Arg2 >
+class ParallelReduce< FunctorType , Kokkos::RangePolicy< Arg0 , Arg1 , Arg2 , Kokkos::Threads > >
+{
+private:
+
+  typedef Kokkos::RangePolicy< Arg0 , Arg1 , Arg2 , Kokkos::Threads > Policy ;
+  typedef typename Policy::work_tag                                   work_tag ;
+  typedef Kokkos::Impl::FunctorValueTraits< FunctorType , work_tag >  ValueTraits ;
+  typedef Kokkos::Impl::FunctorValueInit<   FunctorType , work_tag >  ValueInit ;
+
+  typedef typename ValueTraits::pointer_type    pointer_type ;
+  typedef typename ValueTraits::reference_type  reference_type ;
+
+  const FunctorType  m_func ;
+  const Policy       m_policy ;
+
+  template< class PType >
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void driver( typename Impl::enable_if<
+                 ( Impl::is_same< typename PType::work_tag , void >::value )
+                 , const FunctorType & >::type functor
+             , reference_type update
+             , const PType & range )
+    {
+      const typename PType::member_type e = range.end();
+      for ( typename PType::member_type i = range.begin() ; i < e ; ++i ) {
+        functor( i , update );
+      }
+    }
+
+  template< class PType >
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void driver( typename Impl::enable_if<
+                 ( ! Impl::is_same< typename PType::work_tag , void >::value )
+                 , const FunctorType & >::type functor
+             , reference_type update
+             , const PType & range )
+    {
+      const typename PType::member_type e = range.end();
+      for ( typename PType::member_type i = range.begin() ; i < e ; ++i ) {
+        functor( typename PType::work_tag() , i , update );
+      }
+    }
+
+  static void execute( ThreadsExec & exec , const void * arg )
+  {
+    const ParallelReduce & self = * ((const ParallelReduce *) arg );
+
+    driver( self.m_func
+          , ValueInit::init( self.m_func , exec.reduce_memory() )
+          , typename Policy::WorkRange( self.m_policy , exec.pool_rank() , exec.pool_size() )
+          );
+
+    exec.template fan_in_reduce< FunctorType , work_tag >( self.m_func );
+  }
+
+public:
+
+  template< class HostViewType >
+  ParallelReduce( const FunctorType  & functor ,
+                  const Policy       & policy ,
+                  const HostViewType & result_view )
+    : m_func( functor )
+    , m_policy( policy )
+    {
+      ThreadsExec::resize_scratch( ValueTraits::value_size( m_func ) , 0 );
+
+      ThreadsExec::start( & ParallelReduce::execute , this );
+
+      const pointer_type data = (pointer_type) ThreadsExec::root_reduce_scratch();
+
+      ThreadsExec::fence();
+
+      if ( result_view.ptr_on_device() ) {
+        const unsigned n = ValueTraits::value_count( m_func );
+        for ( unsigned i = 0 ; i < n ; ++i ) { result_view.ptr_on_device()[i] = data[i]; }
+      }
+    }
+};
+
+//----------------------------------------------------------------------------
+
+template< class FunctorType , class Arg0 , class Arg1 >
+class ParallelReduce< FunctorType , Kokkos::TeamPolicy< Arg0 , Arg1 , Kokkos::Threads > >
+{
+private:
+
+  typedef TeamPolicy< Arg0 , Arg1 , Kokkos::Threads >                 Policy ;
+  typedef typename Policy::work_tag                                   work_tag ;
+  typedef Kokkos::Impl::FunctorValueTraits< FunctorType , work_tag >  ValueTraits ;
+  typedef Kokkos::Impl::FunctorValueInit<   FunctorType , work_tag >  ValueInit ;
+
+  typedef typename ValueTraits::pointer_type    pointer_type ;
+  typedef typename ValueTraits::reference_type  reference_type ;
+
+  const FunctorType  m_func ;
+  const Policy       m_policy ;
+  const int          m_shared ;
+
+  template< class TagType >
+  KOKKOS_FORCEINLINE_FUNCTION
+  void driver( typename Impl::enable_if< Impl::is_same< TagType , void >::value ,
+                 const typename Policy::member_type & >::type member
+             , reference_type update ) const
+    { m_func( member , update ); }
+
+  template< class TagType >
+  KOKKOS_FORCEINLINE_FUNCTION
+  void driver( typename Impl::enable_if< ! Impl::is_same< TagType , void >::value ,
+                 const typename Policy::member_type & >::type member
+             , reference_type update ) const
+    { m_func( TagType() , member , update ); }
+
+  static void execute( ThreadsExec & exec , const void * arg )
+  {
+    const ParallelReduce & self = * ((const ParallelReduce *) arg );
+
+    // Initialize thread-local value
+    reference_type update = ValueInit::init( self.m_func , exec.reduce_memory() );
+
+    typename Policy::member_type member( exec , self.m_policy , self.m_shared );
+    for ( ; member.valid() ; member.next() ) {
+      self.ParallelReduce::template driver< work_tag >( member , update );
+    }
+
+    exec.template fan_in_reduce< FunctorType , work_tag >( self.m_func );
+  }
+
+public:
+
+  ParallelReduce( const FunctorType & functor
+                , const Policy      & policy )
+    : m_func( functor )
+    , m_policy( policy )
+    , m_shared( FunctorTeamShmemSize< FunctorType >::value( functor , policy.team_size() ) )
+    {
+      ThreadsExec::resize_scratch( ValueTraits::value_size( m_func ) , Policy::member_type::team_reduce_size() + m_shared );
+
+      ThreadsExec::start( & ParallelReduce::execute , this );
+
+      ThreadsExec::fence();
+    }
+
+  template< class ViewType >
+  ParallelReduce( const FunctorType & functor
+                , const Policy      & policy
+                , const ViewType    & result )
+    : m_func( functor )
+    , m_policy( policy )
+    , m_shared( FunctorTeamShmemSize< FunctorType >::value( functor , policy.team_size() ) )
+    {
+      ThreadsExec::resize_scratch( ValueTraits::value_size( m_func ) , Policy::member_type::team_reduce_size() + m_shared );
+
+      ThreadsExec::start( & ParallelReduce::execute , this );
+
+      const pointer_type data = (pointer_type) ThreadsExec::root_reduce_scratch();
+
+      ThreadsExec::fence();
+
+      const unsigned n = ValueTraits::value_count( m_func );
+      for ( unsigned i = 0 ; i < n ; ++i ) { result.ptr_on_device()[i] = data[i]; }
+    }
+};
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+template< class FunctorType , class Arg0 , class Arg1 , class Arg2 >
+class ParallelScan< FunctorType , Kokkos::RangePolicy< Arg0 , Arg1 , Arg2 , Kokkos::Threads > >
+{
+private:
+
+  typedef Kokkos::RangePolicy< Arg0 , Arg1 , Arg2 , Kokkos::Threads > Policy ;
+  typedef typename Policy::work_tag                                   work_tag ;
+  typedef Kokkos::Impl::FunctorValueTraits< FunctorType , work_tag >  ValueTraits ;
+  typedef Kokkos::Impl::FunctorValueInit<   FunctorType , work_tag >  ValueInit ;
+
+  typedef typename ValueTraits::pointer_type    pointer_type ;
+  typedef typename ValueTraits::reference_type  reference_type ;
+
+  const FunctorType  m_func ;
+  const Policy       m_policy ;
+
+  template< class PType >
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void driver( typename Impl::enable_if<
+                 ( Impl::is_same< typename PType::work_tag , void >::value )
+                 , const FunctorType & >::type functor
+             , reference_type update
+             , const bool    final
+             , const PType & range )
+    {
+      const typename PType::member_type e = range.end();
+      for ( typename PType::member_type i = range.begin() ; i < e ; ++i ) {
+        functor( i , update , final );
+      }
+    }
+
+  template< class PType >
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void driver( typename Impl::enable_if<
+                 ( ! Impl::is_same< typename PType::work_tag , void >::value )
+                 , const FunctorType & >::type functor
+             , reference_type update
+             , const bool    final
+             , const PType & range )
+    {
+      const typename PType::member_type e = range.end();
+      for ( typename PType::member_type i = range.begin() ; i < e ; ++i ) {
+        functor( typename PType::work_tag() , i , update , final );
+      }
+    }
+
+  static void execute( ThreadsExec & exec , const void * arg )
+  {
+    const ParallelScan & self = * ((const ParallelScan *) arg );
+
+    const typename Policy::WorkRange range( self.m_policy , exec.pool_rank() , exec.pool_size() );
+
+    reference_type update = ValueInit::init( self.m_func , exec.reduce_memory() );
+
+    driver( self.m_func , update , false , range );
+
+    //  exec.<FunctorType,work_tag>scan_large( self.m_func );
+    exec.template scan_small<FunctorType,work_tag>( self.m_func );
+
+    driver( self.m_func , update , true , range );
+
+    exec.fan_in();
+  }
+
+public:
+
+  ParallelScan( const FunctorType & functor , const Policy & policy )
+    : m_func( functor )
+    , m_policy( policy )
+    {
+      ThreadsExec::resize_scratch( 2 * ValueTraits::value_size( m_func ) , 0 );
+      ThreadsExec::start( & ParallelScan::execute , this );
+      ThreadsExec::fence();
+    }
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #define KOKKOS_THREADS_PARALLEL_HPP */
+
diff --git a/lib/kokkos/core/src/build.cuda.mac b/lib/kokkos/core/src/build.cuda.mac
new file mode 100755
index 0000000000..8c94550b7b
--- /dev/null
+++ b/lib/kokkos/core/src/build.cuda.mac
@@ -0,0 +1,28 @@
+#!/bin/bash
+
+touch KokkosCore_config.h
+
+#flags="-I../ -I./ -I../../../TPL -c -O3 -arch=sm_30 -Xcompiler -fPIC -DKOKKOS_HAVE_CUDA -DKOKKOS_HAVE_PTHREAD --compiler-bindir=/Users/mhoemme/pkg/gcc-4.7.2/bin"
+flags="-I../ -I./ -I../../../TPL -c -O3 -arch=sm_30 -Xcompiler -fPIC -DKOKKOS_HAVE_CUDA -DKOKKOS_HAVE_PTHREAD"
+CC=nvcc
+cd Cuda
+rm *.o
+$CC $flags Kokkos_Cuda_Impl.cu
+$CC $flags Kokkos_CudaSpace.cu
+cd ..
+cd impl
+rm *.o
+$CC $flags Kokkos_hwloc.cpp
+$CC $flags Kokkos_MemoryTracking.cpp
+$CC $flags Kokkos_Shape.cpp
+$CC $flags Kokkos_Error.cpp
+$CC $flags Kokkos_HostSpace.cpp
+$CC $flags Kokkos_Serial.cpp
+cd ..
+cd Threads
+rm *.o
+$CC $flags Kokkos_ThreadsExec.cpp
+$CC $flags Kokkos_ThreadsExec_base.cpp
+cd ..
+$CC -arch=sm_35 -lib -o libkokkoscore-cuda.a Cuda/*.o impl/*.o Threads/*.o
+
diff --git a/lib/kokkos/core/src/build_common.sh b/lib/kokkos/core/src/build_common.sh
new file mode 100755
index 0000000000..e029e51235
--- /dev/null
+++ b/lib/kokkos/core/src/build_common.sh
@@ -0,0 +1,281 @@
+#!/bin/bash
+
+#-----------------------------------------------------------------------------
+# Shared portion of build script for the base Kokkos functionality
+# Simple build script with options
+#-----------------------------------------------------------------------------
+if [    ! -d "${KOKKOS}" \
+     -o ! -d "${KOKKOS}/src" \
+     -o ! -d "${KOKKOS}/src/impl" \
+     -o ! -d "${KOKKOS}/src/Cuda" \
+     -o ! -d "${KOKKOS}/src/OpenMP" \
+     -o ! -d "${KOKKOS}/src/Threads" \
+   ] ;
+then
+echo "Must set KOKKOS to the kokkos/core directory"
+exit -1
+fi
+
+#-----------------------------------------------------------------------------
+
+INC_PATH="-I${KOKKOS}/src"
+INC_PATH="${INC_PATH} -I${KOKKOS}/../TPL"
+
+#-----------------------------------------------------------------------------
+
+while [ -n "${1}" ] ; do
+
+ARG="${1}"
+shift 1
+
+case ${ARG} in
+#----------- OPTIONS -----------
+OPT | opt | O3 | -O3 ) OPTFLAGS="${OPTFLAGS} -O3" ;;
+#-------------------------------
+DBG | dbg | g | -g )   KOKKOS_EXPRESSION_CHECK=1 ;;
+#-------------------------------
+HWLOC | hwloc ) KOKKOS_HAVE_HWLOC=${1} ; shift 1 ;;
+#-------------------------------
+MPI | mpi )
+  KOKKOS_HAVE_MPI=${1} ; shift 1
+  CXX="${KOKKOS_HAVE_MPI}/bin/mpicxx"
+  LINK="${KOKKOS_HAVE_MPI}/bin/mpicxx"  
+  INC_PATH="${INC_PATH} -I${KOKKOS_HAVE_MPI}/include"
+  ;;
+#-------------------------------
+OMP | omp | OpenMP )
+  KOKKOS_HAVE_OPENMP=1
+  ;;
+#-------------------------------
+CUDA | Cuda | cuda )
+  # CUDA_ARCH options: 20 30 35
+  CUDA_ARCH=${1} ; shift 1
+  #
+  # -x cu : process all files through the Cuda compiler as Cuda code.
+  # -lib -o : produce library
+  #
+  NVCC="nvcc -gencode arch=compute_${CUDA_ARCH},code=sm_${CUDA_ARCH}"
+  NVCC="${NVCC} -maxrregcount=64"
+  NVCC="${NVCC} -Xcompiler -Wall,-ansi"
+  NVCC="${NVCC} -lib -o libCuda.a -x cu"
+
+  NVCC_SOURCES="${NVCC_SOURCES} ${KOKKOS}/src/Cuda/*.cu"
+  LIB="${LIB} libCuda.a -L/usr/local/cuda/lib64 -lcudart -lcusparse"
+  ;;#-------------------------------
+CUDA_OSX | Cuda_OSX | cuda_osx )
+  # CUDA_ARCH options: 20 30 35
+  CUDA_ARCH=${1} ; shift 1
+  #
+  # -x cu : process all files through the Cuda compiler as Cuda code.
+  # -lib -o : produce library
+  #
+  NVCC="nvcc -gencode arch=compute_${CUDA_ARCH},code=sm_${CUDA_ARCH}"
+  NVCC="${NVCC} -maxrregcount=64"
+  NVCC="${NVCC} -Xcompiler -Wall,-ansi -Xcompiler -m64"
+  NVCC="${NVCC} -lib -o libCuda.a -x cu"
+
+  NVCC_SOURCES="${NVCC_SOURCES} ${KOKKOS}/src/Cuda/*.cu"
+  LIB="${LIB} libCuda.a -Xlinker -rpath -Xlinker /Developer/NVIDIA/CUDA-5.5/lib -L /Developer/NVIDIA/CUDA-5.5/lib -lcudart -lcusparse"
+  ;;
+#-------------------------------
+GNU | gnu | g++ )
+  # Turn on lots of warnings and ansi compliance.
+  # The Trilinos build system requires '-pedantic'
+  # 
+  CXX="g++ -Wall -Wextra -ansi -pedantic"
+  LINK="g++"
+  CXX="${CXX} -rdynamic -DENABLE_TRACEBACK"
+  LIB="${LIB} -ldl"
+  ;;
+#-------------------------------
+GNU_OSX | gnu_osx | g++_osx )
+  # Turn on lots of warnings and ansi compliance.
+  # The Trilinos build system requires '-pedantic'
+  # 
+  CXX="g++ -Wall -Wextra -ansi -pedantic -m64"
+  LINK="g++"
+  CXX="${CXX} -DENABLE_TRACEBACK"
+  LIB="${LIB} -ldl"
+  ;;
+#-------------------------------
+INTEL | intel | icc | icpc )
+  # -xW = use SSE and SSE2 instructions
+  CXX="icpc -Wall"
+  LINK="icpc"
+  LIB="${LIB} -lstdc++"
+  ;;
+#-------------------------------
+MPIINTEL | mpiintel | mpiicc | mpiicpc )
+  # -xW = use SSE and SSE2 instructions
+  CXX="mpiicpc -Wall"
+  LINK="mpiicpc"
+  LIB="${LIB} -lstdc++"
+  KOKKOS_HAVE_MPI=1
+;;
+#-------------------------------
+MIC | mic )
+  CXX="icpc -mmic -ansi-alias -Wall"
+  LINK="icpc -mmic"
+  CXX="${CXX} -mGLOB_default_function_attrs=knc_stream_store_controls=2"
+  # CXX="${CXX} -vec-report6"
+  # CXX="${CXX} -guide-vec"
+  LIB="${LIB} -lstdc++"
+  COMPILE_MIC="on"
+  ;;
+#-------------------------------
+MPIMIC | mpimic )
+  CXX="mpiicpc -mmic -ansi-alias -Wall"
+  LINK="mpiicpc -mmic"
+  KOKKOS_HAVE_MPI=1
+  CXX="${CXX} -mGLOB_default_function_attrs=knc_stream_store_controls=2"
+  # CXX="${CXX} -vec-report6"
+  # CXX="${CXX} -guide-vec"
+  LIB="${LIB} -lstdc++"
+  COMPILE_MIC="on"
+  ;;
+#-------------------------------
+curie )
+  CXX="CC"
+  LINK="CC"
+  INC_PATH="${INC_PATH} -I/opt/cray/mpt/default/gni/mpich2-cray/74"
+  KOKKOS_HAVE_MPI=1
+  ;;  
+#-------------------------------
+MKL | mkl )
+  HAVE_MKL=${1} ; shift 1 ;
+  CXX_FLAGS="${CXX_FLAGS} -DKOKKOS_USE_MKL -I${HAVE_MKL}/include/"
+  ARCH="intel64"
+  if [ -n "${COMPILE_MIC}" ] ;
+  then
+    ARCH="mic"
+  fi
+  LIB="${LIB}  -L${HAVE_MKL}/lib/${ARCH}/ -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core"
+  NVCC_FLAGS="${NVCC_FLAGS} -DKOKKOS_USE_MKL"
+;;
+#-------------------------------
+CUSPARSE | cusparse )
+  CXX_FLAGS="${CXX_FLAGS} -DKOKKOS_USE_CUSPARSE"
+  NVCC_FLAGS="${NVCC_FLAGS} -DKOKKOS_USE_CUSPARSE"
+  LIB="${LIB} -lcusparse"
+;;
+#-------------------------------
+AVX | avx )
+  CXX_FLAGS="${CXX_FLAGS} -mavx"
+;;
+#-------------------------------
+*) echo 'unknown option: ' ${ARG} ; exit -1 ;;
+esac
+done
+
+#-----------------------------------------------------------------------------
+
+if [ -z "${CXX}" ] ;
+then
+  echo "No C++ compiler selected"
+  exit -1
+fi
+
+if [ -n "${KOKKOS_HAVE_OPENMP}" ]
+then
+CXX="${CXX} -fopenmp"
+CXX_SOURCES="${CXX_SOURCES} ${KOKKOS}/src/OpenMP/*.cpp"
+fi
+
+#-----------------------------------------------------------------------------
+# Option for PTHREAD or WINTHREAD eventually
+
+KOKKOS_HAVE_PTHREAD=1
+
+if [ -n "${KOKKOS_HAVE_PTHREAD}" ] ;
+then
+  LIB="${LIB} -lpthread"
+fi
+
+#-----------------------------------------------------------------------------
+# Option for enabling the Serial device
+
+KOKKOS_HAVE_SERIAL=1
+
+#-----------------------------------------------------------------------------
+# Attach options to compile lines
+
+CXX="${CXX} ${OPTFLAGS}"
+
+if [ -n "${NVCC}" ] ;
+then
+  NVCC="${NVCC} ${OPTFLAGS}"
+fi
+
+#-----------------------------------------------------------------------------
+
+CXX_SOURCES="${CXX_SOURCES} ${KOKKOS}/src/impl/*.cpp"
+CXX_SOURCES="${CXX_SOURCES} ${KOKKOS}/src/Threads/*.cpp"
+
+#-----------------------------------------------------------------------------
+#
+
+if [ -n "${KOKKOS_HAVE_HWLOC}" ] ;
+then
+
+  if [ ! -d ${KOKKOS_HAVE_HWLOC} ] ;
+  then
+    echo "${KOKKOS_HAVE_HWLOC} does not exist"
+    exit 1
+  fi
+
+  echo "LD_LIBRARY_PATH must include ${KOKKOS_HAVE_HWLOC}/lib"
+
+  LIB="${LIB} -L${KOKKOS_HAVE_HWLOC}/lib -lhwloc"
+  INC_PATH="${INC_PATH} -I${KOKKOS_HAVE_HWLOC}/include"
+fi
+
+#-----------------------------------------------------------------------------
+
+INC_PATH="${INC_PATH} -I."
+
+CONFIG="KokkosCore_config.h"
+
+rm -f ${CONFIG}
+
+echo "#ifndef KOKKOS_CORE_CONFIG_H" >> ${CONFIG}
+echo "#define KOKKOS_CORE_CONFIG_H" >> ${CONFIG}
+
+if [ -n "${KOKKOS_HAVE_MPI}" ] ;
+then
+  echo "#define KOKKOS_HAVE_MPI" >> ${CONFIG}
+fi
+
+if [ -n "${NVCC}" ] ;
+then
+  echo "#define KOKKOS_HAVE_CUDA" >> ${CONFIG}
+fi
+
+if [ -n "${KOKKOS_HAVE_PTHREAD}" ] ;
+then
+  echo "#define KOKKOS_HAVE_PTHREAD" >> ${CONFIG}
+fi
+
+if [ -n "${KOKKOS_HAVE_SERIAL}" ] ;
+then
+  echo "#define KOKKOS_HAVE_SERIAL" >> ${CONFIG}
+fi
+
+if [ -n "${KOKKOS_HAVE_HWLOC}" ] ;
+then
+  echo "#define KOKKOS_HAVE_HWLOC" >> ${CONFIG}
+fi
+
+if [ -n "${KOKKOS_HAVE_OPENMP}" ] ;
+then
+  echo "#define KOKKOS_HAVE_OPENMP" >> ${CONFIG}
+fi
+
+if [ -n "${KOKKOS_EXPRESSION_CHECK}" ] ;
+then
+  echo "#define KOKKOS_EXPRESSION_CHECK" >> ${CONFIG}
+fi
+
+echo "#endif" >> ${CONFIG}
+
+#-----------------------------------------------------------------------------
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_AnalyzeShape.hpp b/lib/kokkos/core/src/impl/Kokkos_AnalyzeShape.hpp
new file mode 100755
index 0000000000..b2330248cc
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_AnalyzeShape.hpp
@@ -0,0 +1,260 @@
+/*
+//@HEADER
+// ************************************************************************
+// 
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov) 
+// 
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_ANALYZESHAPE_HPP
+#define KOKKOS_ANALYZESHAPE_HPP
+
+#include <impl/Kokkos_Shape.hpp>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+//----------------------------------------------------------------------------
+
+/** \brief  Analyze the array shape defined by a Kokkos::View data type.
+ *
+ *  It is presumed that the data type can be mapped down to a multidimensional
+ *  array of an intrinsic scalar numerical type (double, float, int, ... ).
+ *  The 'value_type' of an array may be an embedded aggregate type such
+ *  as a fixed length array 'Array<T,N>'.
+ *  In this case the 'array_intrinsic_type' represents the
+ *  underlying array of intrinsic scalar numerical type.
+ *
+ *  The embedded aggregate type must have an AnalyzeShape specialization
+ *  to map it down to a shape and intrinsic scalar numerical type.
+ */
+template< class T >
+struct AnalyzeShape : public Shape< sizeof(T) , 0 >
+{
+  typedef void specialize ;
+
+  typedef Shape< sizeof(T), 0 >  shape ;
+
+  typedef       T  array_intrinsic_type ;
+  typedef       T  value_type ;
+  typedef       T  type ;
+
+  typedef const T  const_array_intrinsic_type ;
+  typedef const T  const_value_type ;
+  typedef const T  const_type ;
+
+  typedef       T  non_const_array_intrinsic_type ;
+  typedef       T  non_const_value_type ;
+  typedef       T  non_const_type ;
+};
+
+template<>
+struct AnalyzeShape<void> : public Shape< 0 , 0 >
+{
+  typedef void specialize ;
+
+  typedef Shape< 0 , 0 >  shape ;
+
+  typedef       void  array_intrinsic_type ;
+  typedef       void  value_type ;
+  typedef       void  type ;
+  typedef const void  const_array_intrinsic_type ;
+  typedef const void  const_value_type ;
+  typedef const void  const_type ;
+  typedef       void  non_const_array_intrinsic_type ;
+  typedef       void  non_const_value_type ;
+  typedef       void  non_const_type ;
+};
+
+template< class T >
+struct AnalyzeShape< const T > : public AnalyzeShape<T>::shape
+{
+private:
+  typedef AnalyzeShape<T> nested ;
+public:
+
+  typedef typename nested::specialize specialize ;
+
+  typedef typename nested::shape shape ;
+
+  typedef typename nested::const_array_intrinsic_type  array_intrinsic_type ;
+  typedef typename nested::const_value_type            value_type ;
+  typedef typename nested::const_type                  type ;
+
+  typedef typename nested::const_array_intrinsic_type  const_array_intrinsic_type ;
+  typedef typename nested::const_value_type            const_value_type ;
+  typedef typename nested::const_type                  const_type ;
+
+  typedef typename nested::non_const_array_intrinsic_type  non_const_array_intrinsic_type ;
+  typedef typename nested::non_const_value_type            non_const_value_type ;
+  typedef typename nested::non_const_type                  non_const_type ;
+};
+
+template< class T >
+struct AnalyzeShape< T * >
+  : public ShapeInsert< typename AnalyzeShape<T>::shape , 0 >::type
+{
+private:
+  typedef AnalyzeShape<T> nested ;
+public:
+
+  typedef typename nested::specialize specialize ;
+
+  typedef typename ShapeInsert< typename nested::shape , 0 >::type shape ;
+
+  typedef typename nested::array_intrinsic_type * array_intrinsic_type ;
+  typedef typename nested::value_type             value_type ;
+  typedef typename nested::type                 * type ;
+
+  typedef typename nested::const_array_intrinsic_type * const_array_intrinsic_type ;
+  typedef typename nested::const_value_type             const_value_type ;
+  typedef typename nested::const_type                 * const_type ;
+
+  typedef typename nested::non_const_array_intrinsic_type * non_const_array_intrinsic_type ;
+  typedef typename nested::non_const_value_type             non_const_value_type ;
+  typedef typename nested::non_const_type                 * non_const_type ;
+};
+
+template< class T >
+struct AnalyzeShape< T[] >
+  : public ShapeInsert< typename AnalyzeShape<T>::shape , 0 >::type
+{
+private:
+  typedef AnalyzeShape<T> nested ;
+public:
+
+  typedef typename nested::specialize specialize ;
+
+  typedef typename ShapeInsert< typename nested::shape , 0 >::type shape ;
+
+  typedef typename nested::array_intrinsic_type  array_intrinsic_type [] ;
+  typedef typename nested::value_type            value_type ;
+  typedef typename nested::type                  type [] ;
+
+  typedef typename nested::const_array_intrinsic_type  const_array_intrinsic_type [] ;
+  typedef typename nested::const_value_type            const_value_type ;
+  typedef typename nested::const_type                  const_type [] ;
+
+  typedef typename nested::non_const_array_intrinsic_type  non_const_array_intrinsic_type [] ;
+  typedef typename nested::non_const_value_type            non_const_value_type ;
+  typedef typename nested::non_const_type                  non_const_type [] ;
+};
+
+template< class T >
+struct AnalyzeShape< const T[] >
+  : public ShapeInsert< typename AnalyzeShape< const T >::shape , 0 >::type
+{
+private:
+  typedef AnalyzeShape< const T > nested ;
+public:
+
+  typedef typename nested::specialize specialize ;
+
+  typedef typename ShapeInsert< typename nested::shape , 0 >::type shape ;
+
+  typedef typename nested::array_intrinsic_type  array_intrinsic_type [] ;
+  typedef typename nested::value_type            value_type ;
+  typedef typename nested::type                  type [] ;
+
+  typedef typename nested::const_array_intrinsic_type  const_array_intrinsic_type [] ;
+  typedef typename nested::const_value_type            const_value_type ;
+  typedef typename nested::const_type                  const_type [] ;
+
+  typedef typename nested::non_const_array_intrinsic_type  non_const_array_intrinsic_type [] ;
+  typedef typename nested::non_const_value_type            non_const_value_type ;
+  typedef typename nested::non_const_type                  non_const_type [] ;
+};
+
+template< class T , unsigned N >
+struct AnalyzeShape< T[N] >
+  : public ShapeInsert< typename AnalyzeShape<T>::shape , N >::type
+{
+private:
+  typedef AnalyzeShape<T> nested ;
+public:
+
+  typedef typename nested::specialize specialize ;
+
+  typedef typename ShapeInsert< typename nested::shape , N >::type shape ;
+
+  typedef typename nested::array_intrinsic_type  array_intrinsic_type [N] ;
+  typedef typename nested::value_type            value_type ;
+  typedef typename nested::type                  type [N] ;
+
+  typedef typename nested::const_array_intrinsic_type  const_array_intrinsic_type [N] ;
+  typedef typename nested::const_value_type            const_value_type ;
+  typedef typename nested::const_type                  const_type [N] ;
+
+  typedef typename nested::non_const_array_intrinsic_type  non_const_array_intrinsic_type [N] ;
+  typedef typename nested::non_const_value_type            non_const_value_type ;
+  typedef typename nested::non_const_type                  non_const_type [N] ;
+};
+
+template< class T , unsigned N >
+struct AnalyzeShape< const T[N] >
+  : public ShapeInsert< typename AnalyzeShape< const T >::shape , N >::type
+{
+private:
+  typedef AnalyzeShape< const T > nested ;
+public:
+
+  typedef typename nested::specialize specialize ;
+
+  typedef typename ShapeInsert< typename nested::shape , N >::type shape ;
+
+  typedef typename nested::array_intrinsic_type  array_intrinsic_type [N] ;
+  typedef typename nested::value_type            value_type ;
+  typedef typename nested::type                  type [N] ;
+
+  typedef typename nested::const_array_intrinsic_type  const_array_intrinsic_type [N] ;
+  typedef typename nested::const_value_type            const_value_type ;
+  typedef typename nested::const_type                  const_type [N] ;
+
+  typedef typename nested::non_const_array_intrinsic_type  non_const_array_intrinsic_type [N] ;
+  typedef typename nested::non_const_value_type            non_const_value_type ;
+  typedef typename nested::non_const_type                  non_const_type [N] ;
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+#endif /* #ifndef KOKKOS_ANALYZESHAPE_HPP */
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Assembly_X86.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Assembly_X86.hpp
new file mode 100755
index 0000000000..b1ce1bd44e
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Assembly_X86.hpp
@@ -0,0 +1,176 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                             Kokkos
+//         Manycore Performance-Portable Multidimensional Arrays
+//
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+#if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_ASSEMBLY_X86_HPP )
+#define KOKKOS_ATOMIC_ASSEMBLY_X86_HPP
+namespace Kokkos {
+
+#ifndef __CUDA_ARCH__
+template<>
+KOKKOS_INLINE_FUNCTION
+void atomic_increment<char>(volatile char* a) {
+  __asm__ __volatile__(
+    "lock incb %0"
+    : /* no output registers */
+    : "m" (a[0])
+    : "memory"
+  );
+}
+
+template<>
+KOKKOS_INLINE_FUNCTION
+void atomic_increment<short>(volatile short* a) {
+  __asm__ __volatile__(
+    "lock incw %0"
+    : /* no output registers */
+    : "m" (a[0])
+    : "memory"
+  );
+}
+
+template<>
+KOKKOS_INLINE_FUNCTION
+void atomic_increment<int>(volatile int* a) {
+  __asm__ __volatile__(
+    "lock incl %0"
+    : /* no output registers */
+    : "m" (a[0])
+    : "memory"
+  );
+}
+
+template<>
+KOKKOS_INLINE_FUNCTION
+void atomic_increment<long long int>(volatile long long int* a) {
+  __asm__ __volatile__(
+    "lock incq %0"
+    : /* no output registers */
+    : "m" (a[0])
+    : "memory"
+  );
+}
+
+template<>
+KOKKOS_INLINE_FUNCTION
+void atomic_decrement<char>(volatile char* a) {
+  __asm__ __volatile__(
+    "lock decb %0"
+    : /* no output registers */
+    : "m" (a[0])
+    : "memory"
+  );
+}
+
+template<>
+KOKKOS_INLINE_FUNCTION
+void atomic_decrement<short>(volatile short* a) {
+  __asm__ __volatile__(
+    "lock decw %0"
+    : /* no output registers */
+    : "m" (a[0])
+    : "memory"
+  );
+}
+
+template<>
+KOKKOS_INLINE_FUNCTION
+void atomic_decrement<int>(volatile int* a) {
+  __asm__ __volatile__(
+    "lock decl %0"
+    : /* no output registers */
+    : "m" (a[0])
+    : "memory"
+  );
+}
+
+template<>
+KOKKOS_INLINE_FUNCTION
+void atomic_decrement<long long int>(volatile long long int* a) {
+  __asm__ __volatile__(
+    "lock decq %0"
+    : /* no output registers */
+    : "m" (a[0])
+    : "memory"
+  );
+}
+#endif
+
+namespace Impl {
+  struct cas128_t
+  {
+    uint64_t lower;
+    uint64_t upper;
+    KOKKOS_INLINE_FUNCTION
+    bool operator != (const cas128_t& a) const {
+      return (lower != a.lower) || upper!=a.upper;
+    }
+  }
+  __attribute__ (( __aligned__( 16 ) ));
+
+
+
+
+  inline cas128_t cas128( volatile cas128_t * ptr, cas128_t cmp,  cas128_t swap )
+  {
+    bool swapped;
+    __asm__ __volatile__
+    (
+     "lock cmpxchg16b %1\n\t"
+     "setz %0"
+     : "=q" ( swapped )
+     , "+m" ( *ptr )
+     , "+d" ( cmp.upper )
+     , "+a" ( cmp.lower )
+     : "c" ( swap.upper )
+     , "b" ( swap.lower )
+     : "cc"
+    );
+    (void) swapped;
+    return cmp;
+  }
+
+}
+}
+
+#endif
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp
new file mode 100755
index 0000000000..a1c35d9f9d
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp
@@ -0,0 +1,231 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_COMPARE_EXCHANGE_STRONG_HPP )
+#define KOKKOS_ATOMIC_COMPARE_EXCHANGE_STRONG_HPP
+
+namespace Kokkos {
+
+//----------------------------------------------------------------------------
+// Cuda native CAS supports int, unsigned int, and unsigned long long int (non-standard type).
+// Must cast-away 'volatile' for the CAS call.
+
+#if defined( KOKKOS_ATOMICS_USE_CUDA )
+
+__inline__ __device__
+int atomic_compare_exchange( volatile int * const dest, const int compare, const int val)
+{ return atomicCAS((int*)dest,compare,val); }
+
+__inline__ __device__
+unsigned int atomic_compare_exchange( volatile unsigned int * const dest, const unsigned int compare, const unsigned int val)
+{ return atomicCAS((unsigned int*)dest,compare,val); }
+
+__inline__ __device__
+unsigned long long int atomic_compare_exchange( volatile unsigned long long int * const dest ,
+                                                const unsigned long long int compare ,
+                                                const unsigned long long int val )
+{ return atomicCAS((unsigned long long int*)dest,compare,val); }
+
+template < typename T >
+__inline__ __device__
+T atomic_compare_exchange( volatile T * const dest , const T & compare ,
+  typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(int) , const T & >::type val )
+{
+  const int tmp = atomicCAS( (int*) dest , *((int*)&compare) , *((int*)&val) );
+  return *((T*)&tmp);
+}
+
+template < typename T >
+__inline__ __device__
+T atomic_compare_exchange( volatile T * const dest , const T & compare ,
+  typename Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) &&
+                                    sizeof(T) == sizeof(unsigned long long int) , const T & >::type val )
+{
+  typedef unsigned long long int type ;
+  const type tmp = atomicCAS( (type*) dest , *((type*)&compare) , *((type*)&val) );
+  return *((T*)&tmp);
+}
+
+template < typename T >
+__inline__ __device__
+T atomic_compare_exchange( volatile T * const dest , const T & compare ,
+  typename Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) &&
+                                    sizeof(T) != sizeof(unsigned long long int) &&
+                                    sizeof(T) == sizeof(Impl::cas128_t) , const T & >::type val )
+{
+  Kokkos::abort("Error: calling atomic_compare_exchange with 128bit type is not supported on CUDA execution space.");
+  return T();
+}
+
+//----------------------------------------------------------------------------
+// GCC native CAS supports int, long, unsigned int, unsigned long.
+// Intel native CAS support int and long with the same interface as GCC.
+
+#elif defined(KOKKOS_ATOMICS_USE_GCC) || defined(KOKKOS_ATOMICS_USE_INTEL)
+
+KOKKOS_INLINE_FUNCTION
+int atomic_compare_exchange( volatile int * const dest, const int compare, const int val)
+{ return __sync_val_compare_and_swap(dest,compare,val); }
+
+KOKKOS_INLINE_FUNCTION
+long atomic_compare_exchange( volatile long * const dest, const long compare, const long val )
+{ return __sync_val_compare_and_swap(dest,compare,val); }
+
+#if defined( KOKKOS_ATOMICS_USE_GCC )
+
+// GCC supports unsigned
+
+KOKKOS_INLINE_FUNCTION
+unsigned int atomic_compare_exchange( volatile unsigned int * const dest, const unsigned int compare, const unsigned int val )
+{ return __sync_val_compare_and_swap(dest,compare,val); }
+
+KOKKOS_INLINE_FUNCTION
+unsigned long atomic_compare_exchange( volatile unsigned long * const dest ,
+                                       const unsigned long compare ,
+                                       const unsigned long val )
+{ return __sync_val_compare_and_swap(dest,compare,val); }
+
+#endif
+
+template < typename T >
+KOKKOS_INLINE_FUNCTION
+T atomic_compare_exchange( volatile T * const dest, const T & compare,
+  typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(int) , const T & >::type val )
+{
+#ifdef KOKKOS_HAVE_CXX11
+  union U {
+    int i ;
+    T t ;
+    KOKKOS_INLINE_FUNCTION U() {};
+  } tmp ;
+#else
+  union U {
+    int i ;
+    T t ;
+  } tmp ;
+#endif
+
+  tmp.i = __sync_val_compare_and_swap( (int*) dest , *((int*)&compare) , *((int*)&val) );
+  return tmp.t ;
+}
+
+template < typename T >
+KOKKOS_INLINE_FUNCTION
+T atomic_compare_exchange( volatile T * const dest, const T & compare,
+  typename Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) &&
+                                    sizeof(T) == sizeof(long) , const T & >::type val )
+{
+#ifdef KOKKOS_HAVE_CXX11
+  union U {
+    long i ;
+    T t ;
+    KOKKOS_INLINE_FUNCTION U() {};
+  } tmp ;
+#else
+  union U {
+    long i ;
+    T t ;
+  } tmp ;
+#endif
+
+  tmp.i = __sync_val_compare_and_swap( (long*) dest , *((long*)&compare) , *((long*)&val) );
+  return tmp.t ;
+}
+
+template < typename T >
+KOKKOS_INLINE_FUNCTION
+T atomic_compare_exchange( volatile T * const dest, const T & compare,
+  typename Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) &&
+                                    sizeof(T) != sizeof(long) &&
+                                    sizeof(T) == sizeof(Impl::cas128_t), const T & >::type val )
+{
+#ifdef KOKKOS_HAVE_CXX11
+  union U {
+    Impl::cas128_t i ;
+    T t ;
+    KOKKOS_INLINE_FUNCTION U() {};
+  } tmp ;
+#else
+  union U {
+    Impl::cas128_t i ;
+    T t ;
+  } tmp ;
+#endif
+
+  tmp.i = Impl::cas128( (Impl::cas128_t*) dest , *((Impl::cas128_t*)&compare) , *((Impl::cas128_t*)&val) );
+  return tmp.t ;
+}
+//----------------------------------------------------------------------------
+
+#elif defined( KOKKOS_ATOMICS_USE_OMP31 )
+
+template< typename T >
+KOKKOS_INLINE_FUNCTION
+T atomic_compare_exchange( volatile T * const dest, const T compare, const T val )
+{
+  T retval;
+#pragma omp critical
+  {
+    retval = dest[0];
+    if ( retval == compare )
+  	dest[0] = val;
+  }
+  return retval;
+}
+
+#endif
+
+
+template <typename T>
+KOKKOS_INLINE_FUNCTION
+bool atomic_compare_exchange_strong(volatile T* const dest, const T compare, const T val)
+{
+  return compare == atomic_compare_exchange(dest, compare, val);
+}
+
+//----------------------------------------------------------------------------
+
+} // namespace Kokkos
+
+#endif
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Exchange.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Exchange.hpp
new file mode 100755
index 0000000000..b39adf2a9b
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Exchange.hpp
@@ -0,0 +1,305 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_EXCHANGE_HPP )
+#define KOKKOS_ATOMIC_EXCHANGE_HPP
+
+namespace Kokkos {
+
+//----------------------------------------------------------------------------
+
+#if defined( KOKKOS_ATOMICS_USE_CUDA )
+
+__inline__ __device__
+int atomic_exchange( volatile int * const dest , const int val )
+{
+  // return __iAtomicExch( (int*) dest , val );
+  return atomicExch( (int*) dest , val );
+}
+
+__inline__ __device__
+unsigned int atomic_exchange( volatile unsigned int * const dest , const unsigned int val )
+{
+  // return __uAtomicExch( (unsigned int*) dest , val );
+  return atomicExch( (unsigned int*) dest , val );
+}
+
+__inline__ __device__
+unsigned long long int atomic_exchange( volatile unsigned long long int * const dest , const unsigned long long int val )
+{
+  // return __ullAtomicExch( (unsigned long long*) dest , val );
+  return atomicExch( (unsigned long long*) dest , val );
+}
+
+/** \brief  Atomic exchange for any type with compatible size */
+template< typename T >
+__inline__ __device__
+T atomic_exchange(
+  volatile T * const dest ,
+  typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(int) , const T & >::type val )
+{
+  // int tmp = __ullAtomicExch( (int*) dest , *((int*)&val) );
+  int tmp = atomicExch( ((int*)dest) , *((int*)&val) );
+  return *((T*)&tmp);
+}
+
+template< typename T >
+__inline__ __device__
+T atomic_exchange(
+  volatile T * const dest ,
+  typename Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) &&
+                                    sizeof(T) == sizeof(unsigned long long int) , const T & >::type val )
+{
+  typedef unsigned long long int type ;
+  // type tmp = __ullAtomicExch( (type*) dest , *((type*)&val) );
+  type tmp = atomicExch( ((type*)dest) , *((type*)&val) );
+  return *((T*)&tmp);
+}
+
+template< typename T >
+__inline__ __device__
+T atomic_exchange(
+  volatile T * const dest ,
+  typename Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) &&
+                                    sizeof(T) != sizeof(unsigned long long int) &&
+                                    sizeof(T) == sizeof(Impl::cas128_t) , const T & >::type val )
+{
+  Kokkos::abort("Error: calling atomic_exchange with 128bit type is not supported on CUDA execution space.");
+  return T();
+}
+
+/** \brief  Atomic exchange for any type with compatible size */
+template< typename T >
+__inline__ __device__
+void atomic_assign(
+  volatile T * const dest ,
+  typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(int) , const T & >::type val )
+{
+  // (void) __ullAtomicExch( (int*) dest , *((int*)&val) );
+  (void) atomicExch( ((int*)dest) , *((int*)&val) );
+}
+
+template< typename T >
+__inline__ __device__
+void atomic_assign(
+  volatile T * const dest ,
+  typename Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) &&
+                                    sizeof(T) == sizeof(unsigned long long int) , const T & >::type val )
+{
+  typedef unsigned long long int type ;
+  // (void) __ullAtomicExch( (type*) dest , *((type*)&val) );
+  (void) atomicExch( ((type*)dest) , *((type*)&val) );
+}
+
+template< typename T >
+__inline__ __device__
+void atomic_assign(
+  volatile T * const dest ,
+  typename Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) &&
+                                    sizeof(T) != sizeof(unsigned long long int) &&
+                                    sizeof(T) == sizeof(Impl::cas128_t) , const T & >::type val )
+{
+  Kokkos::abort("Error: calling atomic_assign with 128bit type is not supported on CUDA execution space.");
+}
+
+//----------------------------------------------------------------------------
+
+#elif defined(KOKKOS_ATOMICS_USE_GCC) || defined(KOKKOS_ATOMICS_USE_INTEL)
+
+template< typename T >
+KOKKOS_INLINE_FUNCTION
+T atomic_exchange( volatile T * const dest ,
+  typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(int) || sizeof(T) == sizeof(long)
+                                  , const T & >::type val )
+{
+  typedef typename Kokkos::Impl::if_c< sizeof(T) == sizeof(int) , int , long >::type type ;
+
+  const type v = *((type*)&val); // Extract to be sure the value doesn't change
+
+  type assumed ;
+
+#ifdef KOKKOS_HAVE_CXX11
+  union U {
+    T val_T ;
+    type val_type ;
+    KOKKOS_INLINE_FUNCTION U() {};
+  } old ;
+#else
+  union { T val_T ; type val_type ; } old ;
+#endif
+
+  old.val_T = *dest ;
+
+  do {
+    assumed = old.val_type ;
+    old.val_type = __sync_val_compare_and_swap( (volatile type *) dest , assumed , v );
+  } while ( assumed != old.val_type );
+
+  return old.val_T ;
+}
+
+template< typename T >
+KOKKOS_INLINE_FUNCTION
+T atomic_exchange( volatile T * const dest ,
+  typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(Impl::cas128_t)
+                                  , const T & >::type val )
+{
+#ifdef KOKKOS_HAVE_CXX11
+  union U {
+    Impl::cas128_t i ;
+    T t ;
+    KOKKOS_INLINE_FUNCTION U() {};
+  } assume , oldval , newval ;
+#else
+  union U {
+    Impl::cas128_t i ;
+    T t ;
+  } assume , oldval , newval ;
+#endif
+
+  oldval.t = *dest ;
+  newval.t = val;
+
+  do {
+    assume.i = oldval.i ;
+    oldval.i = Impl::cas128( (volatile Impl::cas128_t*) dest , assume.i , newval.i );
+  } while ( assume.i != oldval.i );
+
+  return oldval.t ;
+}
+
+template< typename T >
+KOKKOS_INLINE_FUNCTION
+void atomic_assign( volatile T * const dest ,
+  typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(int) || sizeof(T) == sizeof(long)
+                                  , const T & >::type val )
+{
+  typedef typename Kokkos::Impl::if_c< sizeof(T) == sizeof(int) , int , long >::type type ;
+
+  const type v = *((type*)&val); // Extract to be sure the value doesn't change
+
+  type assumed ;
+
+#ifdef KOKKOS_HAVE_CXX11
+  union U {
+    T val_T ;
+    type val_type ;
+    KOKKOS_INLINE_FUNCTION U() {};
+  } old ;
+#else
+  union { T val_T ; type val_type ; } old ;
+#endif
+
+  old.val_T = *dest ;
+
+  do {
+    assumed = old.val_type ;
+    old.val_type = __sync_val_compare_and_swap( (volatile type *) dest , assumed , v );
+  } while ( assumed != old.val_type );
+}
+
+template< typename T >
+KOKKOS_INLINE_FUNCTION
+void atomic_assign( volatile T * const dest ,
+  typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(Impl::cas128_t)
+                                  , const T & >::type val )
+{
+#ifdef KOKKOS_HAVE_CXX11
+  union U {
+    Impl::cas128_t i ;
+    T t ;
+    KOKKOS_INLINE_FUNCTION U() {};
+  } assume , oldval , newval ;
+#else
+  union U {
+    Impl::cas128_t i ;
+    T t ;
+  } assume , oldval , newval ;
+#endif
+
+  oldval.t = *dest ;
+  newval.t = val;
+  do {
+    assume.i = oldval.i ;
+    oldval.i = Impl::cas128( (volatile Impl::cas128_t*) dest , assume.i , newval.i);
+  } while ( assume.i != oldval.i );
+}
+//----------------------------------------------------------------------------
+
+#elif defined( KOKKOS_ATOMICS_USE_OMP31 )
+
+template < typename T >
+KOKKOS_INLINE_FUNCTION
+T atomic_exchange( volatile T * const dest , const T val )
+{
+  T retval;
+//#pragma omp atomic capture
+  #pragma omp critical
+  {
+    retval = dest[0];
+    dest[0] = val;
+  }
+  return retval;
+}
+
+template < typename T >
+KOKKOS_INLINE_FUNCTION
+void atomic_assign( volatile T * const dest , const T val )
+{
+//#pragma omp atomic
+  #pragma omp critical
+  {
+    dest[0] = val;
+  }
+}
+
+#endif
+
+//----------------------------------------------------------------------------
+
+} // namespace Kokkos
+
+#endif
+
+//----------------------------------------------------------------------------
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp
new file mode 100755
index 0000000000..ce8b9a093d
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp
@@ -0,0 +1,297 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_FETCH_ADD_HPP )
+#define KOKKOS_ATOMIC_FETCH_ADD_HPP
+
+namespace Kokkos {
+
+//----------------------------------------------------------------------------
+
+#if defined( KOKKOS_ATOMICS_USE_CUDA )
+
+// Support for int, unsigned int, unsigned long long int, and float
+
+__inline__ __device__
+int atomic_fetch_add( volatile int * const dest , const int val )
+{ return atomicAdd((int*)dest,val); }
+
+__inline__ __device__
+unsigned int atomic_fetch_add( volatile unsigned int * const dest , const unsigned int val )
+{ return atomicAdd((unsigned int*)dest,val); }
+
+__inline__ __device__
+unsigned long long int atomic_fetch_add( volatile unsigned long long int * const dest ,
+                                         const unsigned long long int val )
+{ return atomicAdd((unsigned long long int*)dest,val); }
+
+__inline__ __device__
+float atomic_fetch_add( volatile float * const dest , const float val )
+{ return atomicAdd((float*)dest,val); }
+
+template < typename T >
+__inline__ __device__
+T atomic_fetch_add( volatile T * const dest ,
+  typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(int) , const T >::type val )
+{
+#ifdef KOKKOS_HAVE_CXX11
+  union U {
+    int i ;
+    T t ;
+    KOKKOS_INLINE_FUNCTION U() {};
+  } assume , oldval , newval ;
+#else
+  union U {
+    int i ;
+    T t ;
+  } assume , oldval , newval ;
+#endif
+
+  oldval.t = *dest ;
+
+  do {
+    assume.i = oldval.i ;
+    newval.t = assume.t + val ;
+    oldval.i = atomicCAS( (int*)dest , assume.i , newval.i );
+  } while ( assumed.i != oldval.i );
+
+  return oldval.t ;
+}
+
+template < typename T >
+__inline__ __device__
+T atomic_fetch_add( volatile T * const dest ,
+  typename Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) &&
+                                    sizeof(T) == sizeof(unsigned long long int) , const T >::type val )
+{
+#ifdef KOKKOS_HAVE_CXX11
+  union U {
+    unsigned long long int i ;
+    T t ;
+    KOKKOS_INLINE_FUNCTION U() {};
+  } assume , oldval , newval ;
+#else
+  union U {
+    unsigned long long int i ;
+    T t ;
+  } assume , oldval , newval ;
+#endif
+
+  oldval.t = *dest ;
+
+  do {
+    assume.i = oldval.i ;
+    newval.t = assume.t + val ;
+    oldval.i = atomicCAS( (unsigned long long int*)dest , assume.i , newval.i );
+  } while ( assume.i != oldval.i );
+
+  return oldval.t ;
+}
+
+template < typename T >
+__inline__ __device__
+T atomic_fetch_add( volatile T * const dest ,
+  typename Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) &&
+                                    sizeof(T) != sizeof(unsigned long long int) &&
+                                    sizeof(T) == sizeof(Impl::cas128_t), const T >::type val )
+{
+  Kokkos::abort("Error: calling atomic_fetch_add with 128bit type is not supported on CUDA execution space.");
+  return T();
+}
+
+//----------------------------------------------------------------------------
+
+#elif defined(KOKKOS_ATOMICS_USE_GCC) || defined(KOKKOS_ATOMICS_USE_INTEL)
+
+KOKKOS_INLINE_FUNCTION
+int atomic_fetch_add( volatile int * const dest , const int val )
+{ return __sync_fetch_and_add(dest,val); }
+
+KOKKOS_INLINE_FUNCTION
+long int atomic_fetch_add( volatile long int * const dest , const long int val )
+{ return __sync_fetch_and_add(dest,val); }
+
+#if defined( KOKKOS_ATOMICS_USE_GCC )
+
+KOKKOS_INLINE_FUNCTION
+unsigned int atomic_fetch_add( volatile unsigned int * const dest , const unsigned int val )
+{ return __sync_fetch_and_add(dest,val); }
+
+KOKKOS_INLINE_FUNCTION
+unsigned long int atomic_fetch_add( volatile unsigned long int * const dest , const unsigned long int val )
+{ return __sync_fetch_and_add(dest,val); }
+
+#endif
+
+template < typename T >
+KOKKOS_INLINE_FUNCTION
+T atomic_fetch_add( volatile T * const dest ,
+  typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(int) , const T >::type val )
+{
+#ifdef KOKKOS_HAVE_CXX11
+  union U {
+    int i ;
+    T t ;
+    KOKKOS_INLINE_FUNCTION U() {};
+  } assume , oldval , newval ;
+#else
+  union U {
+    int i ;
+    T t ;
+  } assume , oldval , newval ;
+#endif
+
+  oldval.t = *dest ;
+
+  do {
+    assume.i = oldval.i ;
+    newval.t = assume.t + val ;
+    oldval.i = __sync_val_compare_and_swap( (int*) dest , assume.i , newval.i );
+  } while ( assume.i != oldval.i );
+
+  return oldval.t ;
+}
+
+template < typename T >
+KOKKOS_INLINE_FUNCTION
+T atomic_fetch_add( volatile T * const dest ,
+  typename Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) &&
+                                    sizeof(T) == sizeof(long) , const T >::type val )
+{
+#ifdef KOKKOS_HAVE_CXX11
+  union U {
+    long i ;
+    T t ;
+    KOKKOS_INLINE_FUNCTION U() {};
+  } assume , oldval , newval ;
+#else
+  union U {
+    long i ;
+    T t ;
+  } assume , oldval , newval ;
+#endif
+
+  oldval.t = *dest ;
+
+  do {
+    assume.i = oldval.i ;
+    newval.t = assume.t + val ;
+    oldval.i = __sync_val_compare_and_swap( (long*) dest , assume.i , newval.i );
+  } while ( assume.i != oldval.i );
+
+  return oldval.t ;
+}
+
+template < typename T >
+KOKKOS_INLINE_FUNCTION
+T atomic_fetch_add( volatile T * const dest ,
+  typename Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) &&
+                                    sizeof(T) != sizeof(long) &&
+                                    sizeof(T) == sizeof(Impl::cas128_t) , const T >::type val )
+{
+#ifdef KOKKOS_HAVE_CXX11
+  union U {
+    Impl::cas128_t i ;
+    T t ;
+    KOKKOS_INLINE_FUNCTION U() {};
+  } assume , oldval , newval ;
+#else
+  union U {
+    Impl::cas128_t i ;
+    T t ;
+  } assume , oldval , newval ;
+#endif
+
+  oldval.t = *dest ;
+
+  do {
+    assume.i = oldval.i ;
+    newval.t = assume.t + val ;
+    oldval.i = Impl::cas128( (volatile Impl::cas128_t*) dest , assume.i , newval.i );
+  } while ( assume.i != oldval.i );
+
+  return oldval.t ;
+}
+//----------------------------------------------------------------------------
+
+#elif defined( KOKKOS_ATOMICS_USE_OMP31 )
+
+template< typename T >
+T atomic_fetch_add( volatile T * const dest , const T val )
+{
+  T retval;
+#pragma omp atomic capture
+  {
+    retval = dest[0];
+    dest[0] += val;
+  }
+  return retval;
+}
+
+#endif
+
+//----------------------------------------------------------------------------
+
+// Simpler version of atomic_fetch_add without the fetch
+template <typename T>
+KOKKOS_INLINE_FUNCTION
+void atomic_add(volatile T * const dest, const T src) {
+  atomic_fetch_add(dest,src);
+}
+
+// Atomic increment
+template<typename T>
+KOKKOS_INLINE_FUNCTION
+void atomic_increment(volatile T* a) {
+  Kokkos::atomic_fetch_add(a,1);
+}
+
+template<typename T>
+KOKKOS_INLINE_FUNCTION
+void atomic_decrement(volatile T* a) {
+  Kokkos::atomic_fetch_add(a,-1);
+}
+
+}
+#endif
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_And.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_And.hpp
new file mode 100755
index 0000000000..9e62fd65d3
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_And.hpp
@@ -0,0 +1,125 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_FETCH_AND_HPP )
+#define KOKKOS_ATOMIC_FETCH_AND_HPP
+
+namespace Kokkos {
+
+//----------------------------------------------------------------------------
+
+#if defined( KOKKOS_ATOMICS_USE_CUDA )
+
+// Support for int, unsigned int, unsigned long long int, and float
+
+__inline__ __device__
+int atomic_fetch_and( volatile int * const dest , const int val )
+{ return atomicAnd((int*)dest,val); }
+
+__inline__ __device__
+unsigned int atomic_fetch_and( volatile unsigned int * const dest , const unsigned int val )
+{ return atomicAnd((unsigned int*)dest,val); }
+
+#if defined( __CUDA_ARCH__ ) && ( 350 <= __CUDA_ARCH__ )
+__inline__ __device__
+unsigned long long int atomic_fetch_and( volatile unsigned long long int * const dest ,
+                                         const unsigned long long int val )
+{ return atomicAnd((unsigned long long int*)dest,val); }
+#endif
+
+//----------------------------------------------------------------------------
+
+#elif defined(KOKKOS_ATOMICS_USE_GCC) || defined(KOKKOS_ATOMICS_USE_INTEL)
+
+KOKKOS_INLINE_FUNCTION
+int atomic_fetch_and( volatile int * const dest , const int val )
+{ return __sync_fetch_and_and(dest,val); }
+
+KOKKOS_INLINE_FUNCTION
+long int atomic_fetch_and( volatile long int * const dest , const long int val )
+{ return __sync_fetch_and_and(dest,val); }
+
+#if defined( KOKKOS_ATOMICS_USE_GCC )
+
+KOKKOS_INLINE_FUNCTION
+unsigned int atomic_fetch_and( volatile unsigned int * const dest , const unsigned int val )
+{ return __sync_fetch_and_and(dest,val); }
+
+KOKKOS_INLINE_FUNCTION
+unsigned long int atomic_fetch_and( volatile unsigned long int * const dest , const unsigned long int val )
+{ return __sync_fetch_and_and(dest,val); }
+
+#endif
+
+//----------------------------------------------------------------------------
+
+#elif defined( KOKKOS_ATOMICS_USE_OMP31 )
+
+template< typename T >
+T atomic_fetch_and( volatile T * const dest , const T val )
+{
+  T retval;
+#pragma omp atomic capture
+  {
+    retval = dest[0];
+    dest[0] &= val;
+  }
+  return retval;
+}
+
+#endif
+
+//----------------------------------------------------------------------------
+
+// Simpler version of atomic_fetch_and without the fetch
+template <typename T>
+KOKKOS_INLINE_FUNCTION
+void atomic_and(volatile T * const dest, const T src) {
+  (void)atomic_fetch_and(dest,src);
+}
+
+}
+
+#endif
+
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Or.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Or.hpp
new file mode 100755
index 0000000000..22a4a7866d
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Or.hpp
@@ -0,0 +1,125 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_FETCH_OR_HPP )
+#define KOKKOS_ATOMIC_FETCH_OR_HPP
+
+namespace Kokkos {
+
+//----------------------------------------------------------------------------
+
+#if defined( KOKKOS_ATOMICS_USE_CUDA )
+
+// Support for int, unsigned int, unsigned long long int, and float
+
+__inline__ __device__
+int atomic_fetch_or( volatile int * const dest , const int val )
+{ return atomicOr((int*)dest,val); }
+
+__inline__ __device__
+unsigned int atomic_fetch_or( volatile unsigned int * const dest , const unsigned int val )
+{ return atomicOr((unsigned int*)dest,val); }
+
+#if defined( __CUDA_ARCH__ ) && ( 350 <= __CUDA_ARCH__ )
+__inline__ __device__
+unsigned long long int atomic_fetch_or( volatile unsigned long long int * const dest ,
+                                         const unsigned long long int val )
+{ return atomicOr((unsigned long long int*)dest,val); }
+#endif
+
+//----------------------------------------------------------------------------
+
+#elif defined(KOKKOS_ATOMICS_USE_GCC) || defined(KOKKOS_ATOMICS_USE_INTEL)
+
+KOKKOS_INLINE_FUNCTION
+int atomic_fetch_or( volatile int * const dest , const int val )
+{ return __sync_fetch_and_or(dest,val); }
+
+KOKKOS_INLINE_FUNCTION
+long int atomic_fetch_or( volatile long int * const dest , const long int val )
+{ return __sync_fetch_and_or(dest,val); }
+
+#if defined( KOKKOS_ATOMICS_USE_GCC )
+
+KOKKOS_INLINE_FUNCTION
+unsigned int atomic_fetch_or( volatile unsigned int * const dest , const unsigned int val )
+{ return __sync_fetch_and_or(dest,val); }
+
+KOKKOS_INLINE_FUNCTION
+unsigned long int atomic_fetch_or( volatile unsigned long int * const dest , const unsigned long int val )
+{ return __sync_fetch_and_or(dest,val); }
+
+#endif
+
+//----------------------------------------------------------------------------
+
+#elif defined( KOKKOS_ATOMICS_USE_OMP31 )
+
+template< typename T >
+T atomic_fetch_or( volatile T * const dest , const T val )
+{
+  T retval;
+#pragma omp atomic capture
+  {
+    retval = dest[0];
+    dest[0] |= val;
+  }
+  return retval;
+}
+
+#endif
+
+//----------------------------------------------------------------------------
+
+// Simpler version of atomic_fetch_or without the fetch
+template <typename T>
+KOKKOS_INLINE_FUNCTION
+void atomic_or(volatile T * const dest, const T src) {
+  (void)atomic_fetch_or(dest,src);
+}
+
+}
+
+#endif
+
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp
new file mode 100755
index 0000000000..1251428253
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp
@@ -0,0 +1,383 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+#if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_GENERIC_HPP )
+#define KOKKOS_ATOMIC_GENERIC_HPP
+#include <Kokkos_Macros.hpp>
+
+// Combination operands to be used in an Compare and Exchange based atomic operation
+namespace Kokkos {
+namespace Impl {
+
+template<class Scalar1, class Scalar2>
+struct AddOper {
+  KOKKOS_FORCEINLINE_FUNCTION
+  static Scalar1 apply(const Scalar1& val1, const Scalar2& val2) {
+    return val1+val2;
+  }
+};
+
+template<class Scalar1, class Scalar2>
+struct SubOper {
+  KOKKOS_FORCEINLINE_FUNCTION
+  static Scalar1 apply(const Scalar1& val1, const Scalar2& val2) {
+    return val1-val2;
+  }
+};
+
+template<class Scalar1, class Scalar2>
+struct MulOper {
+  KOKKOS_FORCEINLINE_FUNCTION
+  static Scalar1 apply(const Scalar1& val1, const Scalar2& val2) {
+    return val1*val2;
+  }
+};
+
+template<class Scalar1, class Scalar2>
+struct DivOper {
+  KOKKOS_FORCEINLINE_FUNCTION
+  static Scalar1 apply(const Scalar1& val1, const Scalar2& val2) {
+    return val1/val2;
+  }
+};
+
+template<class Scalar1, class Scalar2>
+struct ModOper {
+  KOKKOS_FORCEINLINE_FUNCTION
+  static Scalar1 apply(const Scalar1& val1, const Scalar2& val2) {
+    return val1%val2;
+  }
+};
+
+template<class Scalar1, class Scalar2>
+struct AndOper {
+  KOKKOS_FORCEINLINE_FUNCTION
+  static Scalar1 apply(const Scalar1& val1, const Scalar2& val2) {
+    return val1&val2;
+  }
+};
+
+template<class Scalar1, class Scalar2>
+struct OrOper {
+  KOKKOS_FORCEINLINE_FUNCTION
+  static Scalar1 apply(const Scalar1& val1, const Scalar2& val2) {
+    return val1|val2;
+  }
+};
+
+template<class Scalar1, class Scalar2>
+struct XorOper {
+  KOKKOS_FORCEINLINE_FUNCTION
+  static Scalar1 apply(const Scalar1& val1, const Scalar2& val2) {
+    return val1^val2;
+  }
+};
+
+template<class Scalar1, class Scalar2>
+struct LShiftOper {
+  KOKKOS_FORCEINLINE_FUNCTION
+  static Scalar1 apply(const Scalar1& val1, const Scalar2& val2) {
+    return val1<<val2;
+  }
+};
+
+template<class Scalar1, class Scalar2>
+struct RShiftOper {
+  KOKKOS_FORCEINLINE_FUNCTION
+  static Scalar1 apply(const Scalar1& val1, const Scalar2& val2) {
+    return val1>>val2;
+  }
+};
+
+template < class Oper, typename T >
+KOKKOS_INLINE_FUNCTION
+T atomic_fetch_oper( const Oper& op, volatile T * const dest ,
+  typename ::Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) &&
+                                    sizeof(T) == sizeof(unsigned long long int) , const T >::type val )
+{
+  union { unsigned long long int i ; T t ; } oldval , assume , newval ;
+
+  oldval.t = *dest ;
+
+  do {
+    assume.i = oldval.i ;
+    newval.t = Oper::apply(assume.t, val) ;
+    oldval.i = ::Kokkos::atomic_compare_exchange( (unsigned long long int*)dest , assume.i , newval.i );
+  } while ( assume.i != oldval.i );
+
+  return oldval.t ;
+}
+
+template < class Oper, typename T >
+KOKKOS_INLINE_FUNCTION
+T atomic_oper_fetch( const Oper& op, volatile T * const dest ,
+  typename ::Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) &&
+                                    sizeof(T) == sizeof(unsigned long long int) , const T >::type val )
+{
+  union { unsigned long long int i ; T t ; } oldval , assume , newval ;
+
+  oldval.t = *dest ;
+
+  do {
+    assume.i = oldval.i ;
+    newval.t = Oper::apply(assume.t, val) ;
+    oldval.i = ::Kokkos::atomic_compare_exchange( (unsigned long long int*)dest , assume.i , newval.i );
+  } while ( assume.i != oldval.i );
+
+  return newval.t ;
+}
+
+template < class Oper, typename T >
+KOKKOS_INLINE_FUNCTION
+T atomic_fetch_oper( const Oper& op, volatile T * const dest ,
+  typename ::Kokkos::Impl::enable_if< sizeof(T) == sizeof(int) , const T >::type val )
+{
+  union { int i ; T t ; } oldval , assume , newval ;
+
+  oldval.t = *dest ;
+
+  do {
+    assume.i = oldval.i ;
+    newval.t = Oper::apply(assume.t, val) ;
+    oldval.i = ::Kokkos::atomic_compare_exchange( (int*)dest , assume.i , newval.i );
+  } while ( assume.i != oldval.i );
+
+  return oldval.t ;
+}
+
+template < class Oper, typename T >
+KOKKOS_INLINE_FUNCTION
+T atomic_oper_fetch( const Oper& op, volatile T * const dest ,
+  typename ::Kokkos::Impl::enable_if< sizeof(T) == sizeof(int), const T >::type val )
+{
+  union { int i ; T t ; } oldval , assume , newval ;
+
+  oldval.t = *dest ;
+
+  do {
+    assume.i = oldval.i ;
+    newval.t = Oper::apply(assume.t, val) ;
+    oldval.i = ::Kokkos::atomic_compare_exchange( (int*)dest , assume.i , newval.i );
+  } while ( assume.i != oldval.i );
+
+  return newval.t ;
+}
+
+/*template < class Oper, typename T >
+KOKKOS_INLINE_FUNCTION
+T atomic_fetch_oper( const Oper& op, volatile T * const dest ,
+  typename ::Kokkos::Impl::enable_if< sizeof(T) == sizeof(short) , const T >::type val )
+{
+  union { short i ; T t ; } oldval , assume , newval ;
+
+  oldval.t = *dest ;
+
+  do {
+    assume.i = oldval.i ;
+    newval.t = Oper::apply(assume.t, val) ;
+    oldval.i = ::Kokkos::atomic_compare_exchange( (short*)dest , assume.i , newval.i );
+  } while ( assume.i != oldval.i );
+
+  return oldval.t ;
+}
+
+template < class Oper, typename T >
+KOKKOS_INLINE_FUNCTION
+T atomic_oper_fetch( const Oper& op, volatile T * const dest ,
+  typename ::Kokkos::Impl::enable_if< sizeof(T) == sizeof(short), const T >::type val )
+{
+  union { short i ; T t ; } oldval , assume , newval ;
+
+  oldval.t = *dest ;
+
+  do {
+    assume.i = oldval.i ;
+    newval.t = Oper::apply(assume.t, val) ;
+    oldval.i = ::Kokkos::atomic_compare_exchange( (short*)dest , assume.i , newval.i );
+  } while ( assume.i != oldval.i );
+
+  return newval.t ;
+}
+
+template < class Oper, typename T >
+KOKKOS_INLINE_FUNCTION
+T atomic_fetch_oper( const Oper& op, volatile T * const dest ,
+  typename ::Kokkos::Impl::enable_if< sizeof(T) == sizeof(char) , const T >::type val )
+{
+  union { char i ; T t ; } oldval , assume , newval ;
+
+  oldval.t = *dest ;
+
+  do {
+    assume.i = oldval.i ;
+    newval.t = Oper::apply(assume.t, val) ;
+    oldval.i = ::Kokkos::atomic_compare_exchange( (char*)dest , assume.i , newval.i );
+  } while ( assume.i != oldval.i );
+
+  return oldval.t ;
+}
+
+template < class Oper, typename T >
+KOKKOS_INLINE_FUNCTION
+T atomic_oper_fetch( const Oper& op, volatile T * const dest ,
+  typename ::Kokkos::Impl::enable_if< sizeof(T) == sizeof(char), const T >::type val )
+{
+  union { char i ; T t ; } oldval , assume , newval ;
+
+  oldval.t = *dest ;
+
+  do {
+    assume.i = oldval.i ;
+    newval.t = Oper::apply(assume.t, val) ;
+    oldval.i = ::Kokkos::atomic_compare_exchange( (char*)dest , assume.i , newval.i );
+  } while ( assume.i != oldval.i );
+
+  return newval.t ;
+}*/
+
+}
+}
+
+namespace Kokkos {
+
+// Fetch_Oper atomics: return value before operation
+template < typename T >
+KOKKOS_INLINE_FUNCTION
+T atomic_fetch_mul(volatile T * const dest, const T val) {
+  return Impl::atomic_fetch_oper(Impl::MulOper<T,const T>(),dest,val);
+}
+
+template < typename T >
+KOKKOS_INLINE_FUNCTION
+T atomic_fetch_div(volatile T * const dest, const T val) {
+  return Impl::atomic_fetch_oper(Impl::DivOper<T,const T>(),dest,val);
+}
+
+template < typename T >
+KOKKOS_INLINE_FUNCTION
+T atomic_fetch_mod(volatile T * const dest, const T val) {
+  return Impl::atomic_fetch_oper(Impl::ModOper<T,const T>(),dest,val);
+}
+
+template < typename T >
+KOKKOS_INLINE_FUNCTION
+T atomic_fetch_and(volatile T * const dest, const T val) {
+  return Impl::atomic_fetch_oper(Impl::AndOper<T,const T>(),dest,val);
+}
+
+template < typename T >
+KOKKOS_INLINE_FUNCTION
+T atomic_fetch_or(volatile T * const dest, const T val) {
+  return Impl::atomic_fetch_oper(Impl::OrOper<T,const T>(),dest,val);
+}
+
+template < typename T >
+KOKKOS_INLINE_FUNCTION
+T atomic_fetch_xor(volatile T * const dest, const T val) {
+  return Impl::atomic_fetch_oper(Impl::XorOper<T,const T>(),dest,val);
+}
+
+template < typename T >
+KOKKOS_INLINE_FUNCTION
+T atomic_fetch_lshift(volatile T * const dest, const unsigned int val) {
+  return Impl::atomic_fetch_oper(Impl::LShiftOper<T,const unsigned int>(),dest,val);
+}
+
+template < typename T >
+KOKKOS_INLINE_FUNCTION
+T atomic_fetch_rshift(volatile T * const dest, const unsigned int val) {
+  return Impl::atomic_fetch_oper(Impl::RShiftOper<T,const unsigned int>(),dest,val);
+}
+
+
+// Oper Fetch atomics: return value after operation
+template < typename T >
+KOKKOS_INLINE_FUNCTION
+T atomic_mul_fetch(volatile T * const dest, const T val) {
+  return Impl::atomic_oper_fetch(Impl::MulOper<T,const T>(),dest,val);
+}
+
+template < typename T >
+KOKKOS_INLINE_FUNCTION
+T atomic_div_fetch(volatile T * const dest, const T val) {
+  return Impl::atomic_oper_fetch(Impl::DivOper<T,const T>(),dest,val);
+}
+
+template < typename T >
+KOKKOS_INLINE_FUNCTION
+T atomic_mod_fetch(volatile T * const dest, const T val) {
+  return Impl::atomic_oper_fetch(Impl::ModOper<T,const T>(),dest,val);
+}
+
+template < typename T >
+KOKKOS_INLINE_FUNCTION
+T atomic_and_fetch(volatile T * const dest, const T val) {
+  return Impl::atomic_oper_fetch(Impl::AndOper<T,const T>(),dest,val);
+}
+
+template < typename T >
+KOKKOS_INLINE_FUNCTION
+T atomic_or_fetch(volatile T * const dest, const T val) {
+  return Impl::atomic_oper_fetch(Impl::OrOper<T,const T>(),dest,val);
+}
+
+template < typename T >
+KOKKOS_INLINE_FUNCTION
+T atomic_xor_fetch(volatile T * const dest, const T val) {
+  return Impl::atomic_oper_fetch(Impl::XorOper<T,const T>(),dest,val);
+}
+
+template < typename T >
+KOKKOS_INLINE_FUNCTION
+T atomic_lshift_fetch(volatile T * const dest, const unsigned int val) {
+  return Impl::atomic_oper_fetch(Impl::LShiftOper<T,const unsigned int>(),dest,val);
+}
+
+template < typename T >
+KOKKOS_INLINE_FUNCTION
+T atomic_rshift_fetch(volatile T * const dest, const unsigned int val) {
+  return Impl::atomic_oper_fetch(Impl::RShiftOper<T,const unsigned int>(),dest,val);
+}
+
+
+}
+#endif
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_View.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_View.hpp
new file mode 100755
index 0000000000..6bb33f6bfd
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_View.hpp
@@ -0,0 +1,448 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+#ifndef KOKKOS_ATOMIC_VIEW_HPP
+#define KOKKOS_ATOMIC_VIEW_HPP
+
+#include <Kokkos_Macros.hpp>
+#include <Kokkos_Atomic.hpp>
+namespace Kokkos {
+namespace Impl {
+
+//The following tag is used to prevent an implicit call of the constructor when trying
+//to assign a literal 0 int ( = 0 );
+struct AtomicViewConstTag {};
+
+template<class ViewTraits>
+class AtomicDataElement {
+public:
+  typedef typename ViewTraits::value_type value_type;
+  typedef typename ViewTraits::const_value_type const_value_type;
+  typedef typename ViewTraits::non_const_value_type non_const_value_type;
+  volatile value_type* const ptr;
+
+  KOKKOS_INLINE_FUNCTION
+  AtomicDataElement(value_type* ptr_, AtomicViewConstTag ):ptr(ptr_){}
+
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator = (const_value_type& val) const {
+    *ptr = val;
+    return val;
+  }
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator = (volatile const_value_type& val) const {
+    *ptr = val;
+    return val;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void inc() const {
+    Kokkos::atomic_increment(ptr);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void dec() const {
+    Kokkos::atomic_decrement(ptr);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator ++ () const {
+    const_value_type tmp = Kokkos::atomic_fetch_add(ptr,1);
+    return tmp+1;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator -- () const {
+    const_value_type tmp = Kokkos::atomic_fetch_add(ptr,-1);
+    return tmp-1;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator ++ (int) const {
+    return Kokkos::atomic_fetch_add(ptr,1);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator -- (int) const {
+    return Kokkos::atomic_fetch_add(ptr,-1);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator += (const_value_type& val) const {
+    const_value_type tmp = Kokkos::atomic_fetch_add(ptr,val);
+    return tmp+val;
+  }
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator += (volatile const_value_type& val) const {
+    const_value_type tmp = Kokkos::atomic_fetch_add(ptr,val);
+    return tmp+val;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator -= (const_value_type& val) const {
+    const_value_type tmp = Kokkos::atomic_fetch_add(ptr,-val);
+    return tmp-val;
+  }
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator -= (volatile const_value_type& val) const {
+    const_value_type tmp = Kokkos::atomic_fetch_add(ptr,-val);
+    return tmp-val;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator *= (const_value_type& val) const {
+    return Kokkos::atomic_mul_fetch(ptr,val);
+  }
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator *= (volatile const_value_type& val) const {
+    return Kokkos::atomic_mul_fetch(ptr,val);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator /= (const_value_type& val) const {
+    return Kokkos::atomic_div_fetch(ptr,val);
+  }
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator /= (volatile const_value_type& val) const {
+    return Kokkos::atomic_div_fetch(ptr,val);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator %= (const_value_type& val) const {
+    return Kokkos::atomic_mod_fetch(ptr,val);
+  }
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator %= (volatile const_value_type& val) const {
+    return Kokkos::atomic_mod_fetch(ptr,val);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator &= (const_value_type& val) const {
+    return Kokkos::atomic_and_fetch(ptr,val);
+  }
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator &= (volatile const_value_type& val) const {
+    return Kokkos::atomic_and_fetch(ptr,val);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator ^= (const_value_type& val) const {
+    return Kokkos::atomic_xor_fetch(ptr,val);
+  }
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator ^= (volatile const_value_type& val) const {
+    return Kokkos::atomic_xor_fetch(ptr,val);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator |= (const_value_type& val) const {
+    return Kokkos::atomic_or_fetch(ptr,val);
+  }
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator |= (volatile const_value_type& val) const {
+    return Kokkos::atomic_or_fetch(ptr,val);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator <<= (const_value_type& val) const {
+    return Kokkos::atomic_lshift_fetch(ptr,val);
+  }
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator <<= (volatile const_value_type& val) const {
+    return Kokkos::atomic_lshift_fetch(ptr,val);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator >>= (const_value_type& val) const {
+    return Kokkos::atomic_rshift_fetch(ptr,val);
+  }
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator >>= (volatile const_value_type& val) const {
+    return Kokkos::atomic_rshift_fetch(ptr,val);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator + (const_value_type& val) const {
+    return *ptr+val;
+  }
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator + (volatile const_value_type& val) const {
+    return *ptr+val;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator - (const_value_type& val) const {
+    return *ptr-val;
+  }
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator - (volatile const_value_type& val) const {
+    return *ptr-val;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator * (const_value_type& val) const {
+    return *ptr*val;
+  }
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator * (volatile const_value_type& val) const {
+    return *ptr*val;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator / (const_value_type& val) const {
+    return *ptr/val;
+  }
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator / (volatile const_value_type& val) const {
+    return *ptr/val;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator % (const_value_type& val) const {
+    return *ptr^val;
+  }
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator % (volatile const_value_type& val) const {
+    return *ptr^val;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator ! () const {
+    return !*ptr;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator && (const_value_type& val) const {
+    return *ptr&&val;
+  }
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator && (volatile const_value_type& val) const {
+    return *ptr&&val;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator || (const_value_type& val) const {
+    return *ptr|val;
+  }
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator || (volatile const_value_type& val) const {
+    return *ptr|val;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator & (const_value_type& val) const {
+    return *ptr&val;
+  }
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator & (volatile const_value_type& val) const {
+    return *ptr&val;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator | (const_value_type& val) const {
+    return *ptr|val;
+  }
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator | (volatile const_value_type& val) const {
+    return *ptr|val;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator ^ (const_value_type& val) const {
+    return *ptr^val;
+  }
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator ^ (volatile const_value_type& val) const {
+    return *ptr^val;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator ~ () const {
+    return ~*ptr;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator << (const unsigned int& val) const {
+    return *ptr<<val;
+  }
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator << (volatile const unsigned int& val) const {
+    return *ptr<<val;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator >> (const unsigned int& val) const {
+    return *ptr>>val;
+  }
+  KOKKOS_INLINE_FUNCTION
+  const_value_type operator >> (volatile const unsigned int& val) const {
+    return *ptr>>val;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  bool operator == (const_value_type& val) const {
+    return *ptr == val;
+  }
+  KOKKOS_INLINE_FUNCTION
+  bool operator == (volatile const_value_type& val) const {
+    return *ptr == val;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  bool operator != (const_value_type& val) const {
+    return *ptr != val;
+  }
+  KOKKOS_INLINE_FUNCTION
+  bool operator != (volatile const_value_type& val) const {
+    return *ptr != val;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  bool operator >= (const_value_type& val) const {
+    return *ptr >= val;
+  }
+  KOKKOS_INLINE_FUNCTION
+  bool operator >= (volatile const_value_type& val) const {
+    return *ptr >= val;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  bool operator <= (const_value_type& val) const {
+    return *ptr <= val;
+  }
+  KOKKOS_INLINE_FUNCTION
+  bool operator <= (volatile const_value_type& val) const {
+    return *ptr <= val;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  bool operator < (const_value_type& val) const {
+    return *ptr < val;
+  }
+  KOKKOS_INLINE_FUNCTION
+  bool operator < (volatile const_value_type& val) const {
+    return *ptr < val;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  bool operator > (const_value_type& val) const {
+    return *ptr > val;
+  }
+  KOKKOS_INLINE_FUNCTION
+  bool operator > (volatile const_value_type& val) const {
+    return *ptr > val;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  operator const_value_type () const {
+    //return Kokkos::atomic_load(ptr);
+    return *ptr;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  operator volatile non_const_value_type () volatile const {
+    //return Kokkos::atomic_load(ptr);
+    return *ptr;
+  }
+};
+
+template<class ViewTraits>
+class AtomicViewDataHandle {
+public:
+  typename ViewTraits::value_type* ptr;
+
+  KOKKOS_INLINE_FUNCTION
+  AtomicViewDataHandle(typename ViewTraits::value_type* ptr_):ptr(ptr_){}
+
+  template<class iType>
+  KOKKOS_INLINE_FUNCTION
+  AtomicDataElement<ViewTraits> operator[] (const iType& i) const {
+    return AtomicDataElement<ViewTraits>(ptr+i,AtomicViewConstTag());
+  }
+
+
+  KOKKOS_INLINE_FUNCTION
+  operator typename ViewTraits::value_type * () const { return ptr ; }
+
+};
+
+template<unsigned Size>
+struct Kokkos_Atomic_is_only_allowed_with_32bit_and_64bit_scalars;
+
+template<>
+struct Kokkos_Atomic_is_only_allowed_with_32bit_and_64bit_scalars<4> {
+  typedef int type;
+};
+
+template<>
+struct Kokkos_Atomic_is_only_allowed_with_32bit_and_64bit_scalars<8> {
+  typedef int64_t type;
+};
+
+// Must be non-const, atomic access trait, and 32 or 64 bit type for true atomics.
+template<class ViewTraits>
+class ViewDataHandle<
+  ViewTraits ,
+  typename enable_if<
+    ( ! is_same<typename ViewTraits::const_value_type,typename ViewTraits::value_type>::value) &&
+    ( ViewTraits::memory_traits::Atomic )
+  >::type >
+{
+private:
+//  typedef typename if_c<(sizeof(typename ViewTraits::const_value_type)==4) || 
+//                        (sizeof(typename ViewTraits::const_value_type)==8), 
+//                         int, Kokkos_Atomic_is_only_allowed_with_32bit_and_64bit_scalars >::type 
+//                   atomic_view_possible; 
+  typedef typename Kokkos_Atomic_is_only_allowed_with_32bit_and_64bit_scalars<sizeof(typename ViewTraits::const_value_type)>::type enable_atomic_type;
+  typedef ViewDataHandle self_type;
+
+public:
+  enum {  ReturnTypeIsReference = false };
+
+  typedef Impl::AtomicViewDataHandle<ViewTraits> handle_type;
+  typedef Impl::AtomicDataElement<ViewTraits>    return_type;
+};
+
+}
+}
+
+#endif
diff --git a/lib/kokkos/core/src/impl/Kokkos_Core.cpp b/lib/kokkos/core/src/impl/Kokkos_Core.cpp
new file mode 100755
index 0000000000..25542fa3d0
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_Core.cpp
@@ -0,0 +1,441 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                             Kokkos
+//         Manycore Performance-Portable Multidimensional Arrays
+//
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <Kokkos_Core.hpp>
+#include <impl/Kokkos_Error.hpp>
+#include <cctype>
+#include <cstring>
+#include <iostream>
+#include <cstdlib>
+
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+namespace {
+
+bool is_unsigned_int(const char* str)
+{
+  const size_t len = strlen (str);
+  for (size_t i = 0; i < len; ++i) {
+    if (! isdigit (str[i])) {
+      return false;
+    }
+  }
+  return true;
+}
+
+void initialize_internal(const InitArguments& args)
+{
+  // Protect declarations, to prevent "unused variable" warnings.
+#if defined( KOKKOS_HAVE_OPENMP ) || defined( KOKKOS_HAVE_PTHREAD )
+  const int num_threads = args.num_threads;
+  const int use_numa = args.num_numa;
+#endif // defined( KOKKOS_HAVE_OPENMP ) || defined( KOKKOS_HAVE_PTHREAD )
+#if defined( KOKKOS_HAVE_CUDA )
+  const int use_gpu = args.device_id;
+#endif // defined( KOKKOS_HAVE_CUDA )
+
+#if defined( KOKKOS_HAVE_OPENMP )
+  if( Impl::is_same< Kokkos::OpenMP , Kokkos::DefaultExecutionSpace >::value ||
+      Impl::is_same< Kokkos::OpenMP , Kokkos::HostSpace::execution_space >::value ) {
+    if(num_threads>0) {
+      if(use_numa>0) {
+        Kokkos::OpenMP::initialize(num_threads,use_numa);
+      }
+      else {
+        Kokkos::OpenMP::initialize(num_threads);
+      }
+    } else {
+      Kokkos::OpenMP::initialize();
+    }
+    //std::cout << "Kokkos::initialize() fyi: OpenMP enabled and initialized" << std::endl ;
+  }
+  else {
+    //std::cout << "Kokkos::initialize() fyi: OpenMP enabled but not initialized" << std::endl ;
+  }
+#endif
+
+#if defined( KOKKOS_HAVE_PTHREAD )
+  if( Impl::is_same< Kokkos::Threads , Kokkos::DefaultExecutionSpace >::value ||
+      Impl::is_same< Kokkos::Threads , Kokkos::HostSpace::execution_space >::value ) {
+    if(num_threads>0) {
+      if(use_numa>0) {
+        Kokkos::Threads::initialize(num_threads,use_numa);
+      }
+      else {
+        Kokkos::Threads::initialize(num_threads);
+      }
+    } else {
+      Kokkos::Threads::initialize();
+    }
+    //std::cout << "Kokkos::initialize() fyi: Pthread enabled and initialized" << std::endl ;
+  }
+  else {
+    //std::cout << "Kokkos::initialize() fyi: Pthread enabled but not initialized" << std::endl ;
+  }
+#endif
+
+#if defined( KOKKOS_HAVE_SERIAL )
+  // Prevent "unused variable" warning for 'args' input struct.  If
+  // Serial::initialize() ever needs to take arguments from the input
+  // struct, you may remove this line of code.
+  (void) args;
+
+  if( Impl::is_same< Kokkos::Serial , Kokkos::DefaultExecutionSpace >::value ||
+      Impl::is_same< Kokkos::Serial , Kokkos::HostSpace::execution_space >::value ) {
+    Kokkos::Serial::initialize();
+  }
+#endif
+
+#if defined( KOKKOS_HAVE_CUDA )
+  if( Impl::is_same< Kokkos::Cuda , Kokkos::DefaultExecutionSpace >::value || 0 < use_gpu ) {
+    if (use_gpu > -1) {
+      Kokkos::Cuda::initialize( Kokkos::Cuda::SelectDevice( use_gpu ) );
+    }
+    else {
+      Kokkos::Cuda::initialize();
+    }
+    //std::cout << "Kokkos::initialize() fyi: Cuda enabled and initialized" << std::endl ;
+  }
+#endif
+}
+
+void finalize_internal( const bool all_spaces = false )
+{
+
+#if defined( KOKKOS_HAVE_CUDA )
+  if( Impl::is_same< Kokkos::Cuda , Kokkos::DefaultExecutionSpace >::value || all_spaces ) {
+    if(Kokkos::Cuda::is_initialized())
+      Kokkos::Cuda::finalize();
+  }
+#endif
+
+#if defined( KOKKOS_HAVE_OPENMP )
+  if( Impl::is_same< Kokkos::OpenMP , Kokkos::DefaultExecutionSpace >::value ||
+      Impl::is_same< Kokkos::OpenMP , Kokkos::HostSpace::execution_space >::value ||
+      all_spaces ) {
+    if(Kokkos::OpenMP::is_initialized())
+      Kokkos::OpenMP::finalize();
+  }
+#endif
+
+#if defined( KOKKOS_HAVE_PTHREAD )
+  if( Impl::is_same< Kokkos::Threads , Kokkos::DefaultExecutionSpace >::value ||
+      Impl::is_same< Kokkos::Threads , Kokkos::HostSpace::execution_space >::value ||
+      all_spaces ) {
+    if(Kokkos::Threads::is_initialized())
+      Kokkos::Threads::finalize();
+  }
+#endif
+
+#if defined( KOKKOS_HAVE_SERIAL )
+  if( Impl::is_same< Kokkos::Serial , Kokkos::DefaultExecutionSpace >::value ||
+      Impl::is_same< Kokkos::Serial , Kokkos::HostSpace::execution_space >::value ||
+      all_spaces ) {
+    if(Kokkos::Serial::is_initialized())
+      Kokkos::Serial::finalize();
+  }
+#endif
+
+}
+
+void fence_internal()
+{
+
+#if defined( KOKKOS_HAVE_CUDA )
+  if( Impl::is_same< Kokkos::Cuda , Kokkos::DefaultExecutionSpace >::value ) {
+    Kokkos::Cuda::fence();
+  }
+#endif
+
+#if defined( KOKKOS_HAVE_OPENMP )
+  if( Impl::is_same< Kokkos::OpenMP , Kokkos::DefaultExecutionSpace >::value ||
+      Impl::is_same< Kokkos::OpenMP , Kokkos::HostSpace::execution_space >::value ) {
+    Kokkos::OpenMP::fence();
+  }
+#endif
+
+#if defined( KOKKOS_HAVE_PTHREAD )
+  if( Impl::is_same< Kokkos::Threads , Kokkos::DefaultExecutionSpace >::value ||
+      Impl::is_same< Kokkos::Threads , Kokkos::HostSpace::execution_space >::value ) {
+    Kokkos::Threads::fence();
+  }
+#endif
+
+#if defined( KOKKOS_HAVE_SERIAL )
+  if( Impl::is_same< Kokkos::Serial , Kokkos::DefaultExecutionSpace >::value ||
+      Impl::is_same< Kokkos::Serial , Kokkos::HostSpace::execution_space >::value ) {
+    Kokkos::Serial::fence();
+  }
+#endif
+
+}
+
+} // namespace
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+void initialize(int& narg, char* arg[])
+{
+    int num_threads = -1;
+    int numa = -1;
+    int device = -1;
+
+    int kokkos_threads_found = 0;
+    int kokkos_numa_found = 0;
+    int kokkos_device_found = 0;
+    int kokkos_ndevices_found = 0;
+
+    int iarg = 0;
+
+    while (iarg < narg) {
+      if ((strncmp(arg[iarg],"--kokkos-threads",16) == 0) || (strncmp(arg[iarg],"--threads",9) == 0)) {
+        //Find the number of threads (expecting --threads=XX)
+        if (!((strncmp(arg[iarg],"--kokkos-threads=",17) == 0) || (strncmp(arg[iarg],"--threads=",10) == 0)))
+          Impl::throw_runtime_exception("Error: expecting an '=INT' after command line argument '--threads/--kokkos-threads'. Raised by Kokkos::initialize(int narg, char* argc[]).");
+
+        char* number =  strchr(arg[iarg],'=')+1;
+
+        if(!Impl::is_unsigned_int(number) || (strlen(number)==0))
+          Impl::throw_runtime_exception("Error: expecting an '=INT' after command line argument '--threads/--kokkos-threads'. Raised by Kokkos::initialize(int narg, char* argc[]).");
+
+        if((strncmp(arg[iarg],"--kokkos-threads",16) == 0) || !kokkos_threads_found)
+          num_threads = atoi(number);
+
+        //Remove the --kokkos-threads argument from the list but leave --threads
+        if(strncmp(arg[iarg],"--kokkos-threads",16) == 0) {
+          for(int k=iarg;k<narg-1;k++) {
+            arg[k] = arg[k+1];
+          }
+          kokkos_threads_found=1;
+          narg--;
+        } else {
+          iarg++;
+        }
+      } else if ((strncmp(arg[iarg],"--kokkos-numa",13) == 0) || (strncmp(arg[iarg],"--numa",6) == 0)) {
+        //Find the number of numa (expecting --numa=XX)
+        if (!((strncmp(arg[iarg],"--kokkos-numa=",14) == 0) || (strncmp(arg[iarg],"--numa=",7) == 0)))
+          Impl::throw_runtime_exception("Error: expecting an '=INT' after command line argument '--numa/--kokkos-numa'. Raised by Kokkos::initialize(int narg, char* argc[]).");
+
+        char* number =  strchr(arg[iarg],'=')+1;
+
+        if(!Impl::is_unsigned_int(number) || (strlen(number)==0))
+          Impl::throw_runtime_exception("Error: expecting an '=INT' after command line argument '--numa/--kokkos-numa'. Raised by Kokkos::initialize(int narg, char* argc[]).");
+
+        if((strncmp(arg[iarg],"--kokkos-numa",13) == 0) || !kokkos_numa_found)
+          numa = atoi(number);
+
+        //Remove the --kokkos-numa argument from the list but leave --numa
+        if(strncmp(arg[iarg],"--kokkos-numa",13) == 0) {
+          for(int k=iarg;k<narg-1;k++) {
+            arg[k] = arg[k+1];
+          }
+          kokkos_numa_found=1;
+          narg--;
+        } else {
+          iarg++;
+        }
+      } else if ((strncmp(arg[iarg],"--kokkos-device",15) == 0) || (strncmp(arg[iarg],"--device",8) == 0)) {
+        //Find the number of device (expecting --device=XX)
+        if (!((strncmp(arg[iarg],"--kokkos-device=",16) == 0) || (strncmp(arg[iarg],"--device=",9) == 0)))
+          Impl::throw_runtime_exception("Error: expecting an '=INT' after command line argument '--device/--kokkos-device'. Raised by Kokkos::initialize(int narg, char* argc[]).");
+
+        char* number =  strchr(arg[iarg],'=')+1;
+
+        if(!Impl::is_unsigned_int(number) || (strlen(number)==0))
+          Impl::throw_runtime_exception("Error: expecting an '=INT' after command line argument '--device/--kokkos-device'. Raised by Kokkos::initialize(int narg, char* argc[]).");
+
+        if((strncmp(arg[iarg],"--kokkos-device",15) == 0) || !kokkos_device_found)
+          device = atoi(number);
+
+        //Remove the --kokkos-device argument from the list but leave --device
+        if(strncmp(arg[iarg],"--kokkos-device",15) == 0) {
+          for(int k=iarg;k<narg-1;k++) {
+            arg[k] = arg[k+1];
+          }
+          kokkos_device_found=1;
+          narg--;
+        } else {
+          iarg++;
+        }
+      } else if ((strncmp(arg[iarg],"--kokkos-ndevices",17) == 0) || (strncmp(arg[iarg],"--ndevices",10) == 0)) {
+
+        //Find the number of device (expecting --device=XX)
+        if (!((strncmp(arg[iarg],"--kokkos-ndevices=",18) == 0) || (strncmp(arg[iarg],"--ndevices=",11) == 0)))
+          Impl::throw_runtime_exception("Error: expecting an '=INT[,INT]' after command line argument '--ndevices/--kokkos-ndevices'. Raised by Kokkos::initialize(int narg, char* argc[]).");
+
+        int ndevices=-1;
+        int skip_device = 9999;
+
+        char* num1 = strchr(arg[iarg],'=')+1;
+        char* num2 = strpbrk(num1,",");
+        int num1_len = num2==NULL?strlen(num1):num2-num1;
+        char* num1_only = new char[num1_len+1];
+        strncpy(num1_only,num1,num1_len);
+        num1_only[num1_len]=0;
+
+        if(!Impl::is_unsigned_int(num1_only) || (strlen(num1_only)==0)) {
+          Impl::throw_runtime_exception("Error: expecting an integer number after command line argument '--kokkos-ndevices'. Raised by Kokkos::initialize(int narg, char* argc[]).");
+        }
+        if((strncmp(arg[iarg],"--kokkos-ndevices",17) == 0) || !kokkos_ndevices_found)
+          ndevices = atoi(num1_only);
+
+        if( num2 != NULL ) {
+          if(( !Impl::is_unsigned_int(num2+1) ) || (strlen(num2)==1) )
+            Impl::throw_runtime_exception("Error: expecting an integer number after command line argument '--kokkos-ndevices=XX,'. Raised by Kokkos::initialize(int narg, char* argc[]).");
+
+          if((strncmp(arg[iarg],"--kokkos-ndevices",17) == 0) || !kokkos_ndevices_found)
+            skip_device = atoi(num2+1);
+        }
+
+        if((strncmp(arg[iarg],"--kokkos-ndevices",17) == 0) || !kokkos_ndevices_found) {
+          char *str;
+          if ((str = getenv("SLURM_LOCALID"))) {
+            int local_rank = atoi(str);
+            device = local_rank % ndevices;
+            if (device >= skip_device) device++;
+          }
+          if ((str = getenv("MV2_COMM_WORLD_LOCAL_RANK"))) {
+            int local_rank = atoi(str);
+            device = local_rank % ndevices;
+            if (device >= skip_device) device++;
+          }
+          if ((str = getenv("OMPI_COMM_WORLD_LOCAL_RANK"))) {
+            int local_rank = atoi(str);
+            device = local_rank % ndevices;
+            if (device >= skip_device) device++;
+          }
+          if(device==-1) {
+            device = 0;
+            if (device >= skip_device) device++;
+          }
+        }
+
+        //Remove the --kokkos-ndevices argument from the list but leave --ndevices
+        if(strncmp(arg[iarg],"--kokkos-ndevices",17) == 0) {
+          for(int k=iarg;k<narg-1;k++) {
+            arg[k] = arg[k+1];
+          }
+          kokkos_ndevices_found=1;
+          narg--;
+        } else {
+          iarg++;
+        }
+      } else if ((strcmp(arg[iarg],"--kokkos-help") == 0) || (strcmp(arg[iarg],"--help") == 0)) {
+         std::cout << std::endl;
+         std::cout << "--------------------------------------------------------------------------------" << std::endl;
+         std::cout << "-------------Kokkos command line arguments--------------------------------------" << std::endl;
+         std::cout << "--------------------------------------------------------------------------------" << std::endl;
+         std::cout << "The following arguments exist also without prefix 'kokkos' (e.g. --help)." << std::endl;
+         std::cout << "The prefixed arguments will be removed from the list by Kokkos::initialize()," << std::endl;
+         std::cout << "the non-prefixed ones are not removed. Prefixed versions take precedence over " << std::endl;
+         std::cout << "non prefixed ones, and the last occurence of an argument overwrites prior" << std::endl;
+         std::cout << "settings." << std::endl;
+         std::cout << std::endl;
+         std::cout << "--kokkos-help               : print this message" << std::endl;
+         std::cout << "--kokkos-threads=INT        : specify total number of threads or" << std::endl;
+         std::cout << "                              number of threads per NUMA region if " << std::endl;
+         std::cout << "                              used in conjunction with '--numa' option. " << std::endl;
+         std::cout << "--kokkos-numa=INT           : specify number of NUMA regions used by process." << std::endl;
+         std::cout << "--kokkos-device=INT         : specify device id to be used by Kokkos. " << std::endl;
+         std::cout << "--kokkos-ndevices=INT[,INT] : used when running MPI jobs. Specify number of" << std::endl;
+         std::cout << "                              devices per node to be used. Process to device" << std::endl;
+         std::cout << "                              mapping happens by obtaining the local MPI rank" << std::endl;
+         std::cout << "                              and assigning devices round-robin. The optional" << std::endl;
+         std::cout << "                              second argument allows for an existing device" << std::endl;
+         std::cout << "                              to be ignored. This is most useful on workstations" << std::endl;
+         std::cout << "                              with multiple GPUs of which one is used to drive" << std::endl;
+         std::cout << "                              screen output." << std::endl;
+         std::cout << std::endl;
+         std::cout << "--------------------------------------------------------------------------------" << std::endl;
+         std::cout << std::endl;
+
+         //Remove the --kokkos-help argument from the list but leave --ndevices
+         if(strcmp(arg[iarg],"--kokkos-help") == 0) {
+           for(int k=iarg;k<narg-1;k++) {
+             arg[k] = arg[k+1];
+           }
+           narg--;
+         } else {
+           iarg++;
+         }
+      } else
+      iarg++;
+    }
+
+    InitArguments arguments;
+    arguments.num_threads = num_threads;
+    arguments.num_numa = numa;
+    arguments.device_id = device;
+    Impl::initialize_internal(arguments);
+}
+
+void initialize(const InitArguments& arguments) {
+  Impl::initialize_internal(arguments);
+}
+
+void finalize()
+{
+  Impl::finalize_internal();
+}
+
+void finalize_all()
+{
+  enum { all_spaces = true };
+  Impl::finalize_internal( all_spaces );
+}
+
+void fence()
+{
+  Impl::fence_internal();
+}
+
+} // namespace Kokkos
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_CrsArray_factory.hpp b/lib/kokkos/core/src/impl/Kokkos_CrsArray_factory.hpp
new file mode 100755
index 0000000000..1ed745a70e
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_CrsArray_factory.hpp
@@ -0,0 +1,223 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_IMPL_CRSARRAY_FACTORY_HPP
+#define KOKKOS_IMPL_CRSARRAY_FACTORY_HPP
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+template< class DataType , class Arg1Type , class Arg2Type , typename SizeType >
+inline
+typename CrsArray< DataType , Arg1Type , Arg2Type , SizeType >::HostMirror
+create_mirror( const CrsArray<DataType,Arg1Type,Arg2Type,SizeType > & view )
+{
+  // Force copy:
+  //typedef Impl::ViewAssignment< Impl::ViewDefault > alloc ; // unused
+  typedef CrsArray< DataType , Arg1Type , Arg2Type , SizeType >  crsarray_type ;
+
+  typename crsarray_type::HostMirror               tmp ;
+  typename crsarray_type::row_map_type::HostMirror tmp_row_map = create_mirror( view.row_map );
+
+  tmp.row_map = tmp_row_map ; // Assignment of 'const' from 'non-const'
+  tmp.entries = create_mirror( view.entries );
+
+  // Deep copy:
+  deep_copy( tmp_row_map , view.row_map );
+  deep_copy( tmp.entries , view.entries );
+
+  return tmp ;
+}
+
+template< class DataType , class Arg1Type , class Arg2Type , typename SizeType >
+inline
+typename CrsArray< DataType , Arg1Type , Arg2Type , SizeType >::HostMirror
+create_mirror_view( const CrsArray<DataType,Arg1Type,Arg2Type,SizeType > & view ,
+                    typename Impl::enable_if< ViewTraits<DataType,Arg1Type,Arg2Type,void>::is_hostspace >::type * = 0 )
+{
+  return view ;
+}
+
+template< class DataType , class Arg1Type , class Arg2Type , typename SizeType >
+inline
+typename CrsArray< DataType , Arg1Type , Arg2Type , SizeType >::HostMirror
+create_mirror_view( const CrsArray<DataType,Arg1Type,Arg2Type,SizeType > & view ,
+                    typename Impl::enable_if< ! ViewTraits<DataType,Arg1Type,Arg2Type,void>::is_hostspace >::type * = 0 )
+{
+  return create_mirror( view );
+}
+
+
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+template< class CrsArrayType , class InputSizeType >
+inline
+typename CrsArrayType::crsarray_type
+create_crsarray( const std::string & label ,
+                 const std::vector< InputSizeType > & input )
+{
+  typedef CrsArrayType                  output_type ;
+  //typedef std::vector< InputSizeType >  input_type ; // unused
+
+  typedef typename output_type::entries_type   entries_type ;
+
+  typedef View< typename output_type::size_type [] ,
+                typename output_type::array_layout ,
+                typename output_type::execution_space > work_type ;
+
+  output_type output ;
+
+  // Create the row map:
+
+  const size_t length = input.size();
+
+  {
+    work_type row_work( "tmp" , length + 1 );
+
+    typename work_type::HostMirror row_work_host =
+      create_mirror_view( row_work );
+
+    size_t sum = 0 ;
+    row_work_host[0] = 0 ;
+    for ( size_t i = 0 ; i < length ; ++i ) {
+      row_work_host[i+1] = sum += input[i];
+    }
+
+    deep_copy( row_work , row_work_host );
+
+    output.entries   = entries_type( label , sum );
+    output.row_map   = row_work ;
+  }
+
+  return output ;
+}
+
+//----------------------------------------------------------------------------
+
+template< class CrsArrayType , class InputSizeType >
+inline
+typename CrsArrayType::crsarray_type
+create_crsarray( const std::string & label ,
+                 const std::vector< std::vector< InputSizeType > > & input )
+{
+  typedef CrsArrayType                                output_type ;
+  //typedef std::vector< std::vector< InputSizeType > > input_type ; // unused
+  typedef typename output_type::entries_type          entries_type ;
+  //typedef typename output_type::size_type             size_type ; // unused
+
+  // mfh 14 Feb 2014: This function doesn't actually create instances
+  // of ok_rank, but it needs to declare the typedef in order to do
+  // the static "assert" (a compile-time check that the given shape
+  // has rank 1).  In order to avoid a "declared but unused typedef"
+  // warning, we declare an empty instance of this type, with the
+  // usual "(void)" marker to avoid a compiler warning for the unused
+  // variable.
+
+  typedef typename
+    Impl::assert_shape_is_rank_one< typename entries_type::shape_type >::type
+      ok_rank ;
+  {
+    ok_rank thing;
+    (void) thing;
+  }
+
+  typedef View< typename output_type::size_type [] ,
+                typename output_type::array_layout ,
+                typename output_type::execution_space > work_type ;
+
+  output_type output ;
+
+    // Create the row map:
+
+  const size_t length = input.size();
+
+  {
+    work_type row_work( "tmp" , length + 1 );
+
+    typename work_type::HostMirror row_work_host =
+      create_mirror_view( row_work );
+
+    size_t sum = 0 ;
+    row_work_host[0] = 0 ;
+    for ( size_t i = 0 ; i < length ; ++i ) {
+      row_work_host[i+1] = sum += input[i].size();
+    }
+
+    deep_copy( row_work , row_work_host );
+
+    output.entries   = entries_type( label , sum );
+    output.row_map   = row_work ;
+  }
+
+  // Fill in the entries:
+  {
+    typename entries_type::HostMirror host_entries =
+      create_mirror_view( output.entries );
+
+    size_t sum = 0 ;
+    for ( size_t i = 0 ; i < length ; ++i ) {
+      for ( size_t j = 0 ; j < input[i].size() ; ++j , ++sum ) {
+        host_entries( sum ) = input[i][j] ;
+      }
+    }
+
+    deep_copy( output.entries , host_entries );
+  }
+
+  return output ;
+}
+
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #ifndef KOKKOS_IMPL_CRSARRAY_FACTORY_HPP */
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_Error.cpp b/lib/kokkos/core/src/impl/Kokkos_Error.cpp
new file mode 100755
index 0000000000..00fe438845
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_Error.cpp
@@ -0,0 +1,195 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                             Kokkos
+//         Manycore Performance-Portable Multidimensional Arrays
+//
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <stdio.h>
+#include <string.h>
+#include <stdlib.h>
+
+#include <ostream>
+#include <sstream>
+#include <iomanip>
+#include <stdexcept>
+#include <impl/Kokkos_Error.hpp>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+void host_abort( const char * const message )
+{
+  fwrite(message,1,strlen(message),stderr);
+  fflush(stderr);
+  abort();
+}
+
+void throw_runtime_exception( const std::string & msg )
+{
+  std::ostringstream o ;
+  o << msg ;
+  traceback_callstack( o );
+  throw std::runtime_error( o.str() );
+}
+
+
+std::string human_memory_size(size_t arg_bytes)
+{
+  double bytes = arg_bytes;
+  const double K = 1024;
+  const double M = K*1024;
+  const double G = M*1024;
+
+  std::ostringstream out;
+  if (bytes < K) {
+    out << std::setprecision(4) << bytes << " B";
+  } else if (bytes < M) {
+    bytes /= K;
+    out << std::setprecision(4) << bytes << " K";
+  } else if (bytes < G) {
+    bytes /= M;
+    out << std::setprecision(4) << bytes << " M";
+  } else {
+    bytes /= G;
+    out << std::setprecision(4) << bytes << " G";
+  }
+  return out.str();
+}
+
+}
+}
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#if defined( __GNUC__ ) && defined( ENABLE_TRACEBACK )
+
+/*  This is only known to work with GNU C++
+ *  Must be compiled with '-rdynamic'
+ *  Must be linked with   '-ldl'
+ */
+
+/* Print call stack into an error stream,
+ * so one knows in which function the error occured.
+ *
+ * Code copied from:
+ *   http://stupefydeveloper.blogspot.com/2008/10/cc-call-stack.html
+ *
+ * License on this site:
+ *   This blog is licensed under a
+ *   Creative Commons Attribution-Share Alike 3.0 Unported License.
+ *
+ *   http://creativecommons.org/licenses/by-sa/3.0/
+ *
+ * Modified to output to std::ostream.
+ */
+#include <signal.h>
+#include <execinfo.h>
+#include <cxxabi.h>
+#include <dlfcn.h>
+#include <stdlib.h>
+
+namespace Kokkos {
+namespace Impl {
+
+void traceback_callstack( std::ostream & msg )
+{
+  using namespace abi;
+
+  enum { MAX_DEPTH = 32 };
+
+  void *trace[MAX_DEPTH];
+  Dl_info dlinfo;
+
+  int status;
+
+  int trace_size = backtrace(trace, MAX_DEPTH);
+
+  msg << std::endl << "Call stack {" << std::endl ;
+
+  for (int i=1; i<trace_size; ++i)
+  {
+    if(!dladdr(trace[i], &dlinfo))
+        continue;
+
+    const char * symname = dlinfo.dli_sname;
+
+    char * demangled = __cxa_demangle(symname, NULL, 0, &status);
+
+    if ( status == 0 && demangled ) {
+      symname = demangled;
+    }
+
+    if ( symname && *symname != 0 ) {
+      msg << "  object: " << dlinfo.dli_fname
+          << " function: " << symname
+          << std::endl ;
+    }
+
+    if ( demangled ) {
+        free(demangled);
+    }
+  }
+  msg << "}" ;
+}
+
+}
+}
+
+#else
+
+namespace Kokkos {
+namespace Impl {
+
+void traceback_callstack( std::ostream & msg )
+{
+  msg << std::endl << "Traceback functionality not available" << std::endl ;
+}
+
+}
+}
+
+#endif
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_Error.hpp b/lib/kokkos/core/src/impl/Kokkos_Error.hpp
new file mode 100755
index 0000000000..f8d0c15d6a
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_Error.hpp
@@ -0,0 +1,80 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                             Kokkos
+//         Manycore Performance-Portable Multidimensional Arrays
+//
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_IMPL_ERROR_HPP
+#define KOKKOS_IMPL_ERROR_HPP
+
+#include <string>
+#include <iosfwd>
+
+namespace Kokkos {
+namespace Impl {
+
+void host_abort( const char * const );
+
+void throw_runtime_exception( const std::string & );
+
+void traceback_callstack( std::ostream & );
+
+std::string human_memory_size(size_t arg_bytes);
+
+}
+}
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+namespace Kokkos {
+inline
+void abort( const char * const message ) { Kokkos::Impl::host_abort(message); }
+}
+#endif /* defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA ) */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #ifndef KOKKOS_IMPL_ERROR_HPP */
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_FunctorAdapter.hpp b/lib/kokkos/core/src/impl/Kokkos_FunctorAdapter.hpp
new file mode 100755
index 0000000000..fb5add6a72
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_FunctorAdapter.hpp
@@ -0,0 +1,960 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_FUNCTORADAPTER_HPP
+#define KOKKOS_FUNCTORADAPTER_HPP
+
+#include <cstddef>
+#include <Kokkos_Core_fwd.hpp>
+#include <impl/Kokkos_Traits.hpp>
+#include <impl/Kokkos_Tags.hpp>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template< class FunctorType , class ArgTag , class Enable = void >
+struct FunctorDeclaresValueType : public Impl::false_type {};
+
+template< class FunctorType , class ArgTag >
+struct FunctorDeclaresValueType< FunctorType , ArgTag
+                               , typename Impl::enable_if_type< typename FunctorType::value_type >::type >
+  : public Impl::true_type {};
+
+
+/** \brief  Query Functor and execution policy argument tag for value type.
+ *
+ *  If C++11 enabled and 'value_type' is not explicitly declared then attempt
+ *  to deduce the type from FunctorType::operator().
+ */
+template< class FunctorType , class ArgTag , bool Dec = FunctorDeclaresValueType<FunctorType,ArgTag>::value >
+struct FunctorValueTraits
+{
+  typedef void value_type ;
+  typedef void pointer_type ;
+  typedef void reference_type ;
+
+  enum { StaticValueSize = 0 };
+
+  KOKKOS_FORCEINLINE_FUNCTION static
+  unsigned value_count( const FunctorType & ) { return 0 ; }
+
+  KOKKOS_FORCEINLINE_FUNCTION static
+  unsigned value_size( const FunctorType & ) { return 0 ; }
+};
+
+/** \brief  FunctorType::value_type is explicitly declared so use it.
+ *
+ * Two options for declaration
+ *
+ *   1) A plain-old-data (POD) type
+ *        typedef {pod_type} value_type ;
+ *
+ *   2) An array of POD of a runtime specified count.
+ *        typedef {pod_type} value_type[] ;
+ *        const unsigned     value_count ;
+ */
+template< class FunctorType , class ArgTag >
+struct FunctorValueTraits< FunctorType , ArgTag , true /* exists FunctorType::value_type */ >
+{
+  typedef typename Impl::remove_extent< typename FunctorType::value_type >::type  value_type ;
+
+  // If not an array then what is the sizeof(value_type)
+  enum { StaticValueSize = Impl::is_array< typename FunctorType::value_type >::value ? 0 : sizeof(value_type) };
+
+  typedef value_type                 * pointer_type ;
+
+  // The reference_type for an array is 'value_type *'
+  // The reference_type for a single value is 'value_type &'
+
+  typedef typename Impl::if_c< ! StaticValueSize , value_type *
+                                                 , value_type & >::type  reference_type ;
+
+  // Number of values if single value
+  template< class F >
+  KOKKOS_FORCEINLINE_FUNCTION static
+  typename Impl::enable_if< Impl::is_same<F,FunctorType>::value && StaticValueSize , unsigned >::type
+    value_count( const F & ) { return 1 ; }
+
+  // Number of values if an array, protect via templating because 'f.value_count'
+  // will only exist when the functor declares the value_type to be an array.
+  template< class F >
+  KOKKOS_FORCEINLINE_FUNCTION static
+  typename Impl::enable_if< Impl::is_same<F,FunctorType>::value && ! StaticValueSize , unsigned >::type
+    value_count( const F & f ) { return f.value_count ; }
+
+  // Total size of the value
+  KOKKOS_INLINE_FUNCTION static
+  unsigned value_size( const FunctorType & f ) { return value_count( f ) * sizeof(value_type) ; }
+};
+
+
+#if defined( KOKKOS_HAVE_CXX11 )
+
+// If have C++11 and functor does not explicitly specify a value type
+// then try to deduce the value type from FunctorType::operator().
+// Can only deduce single value type since array length cannot be deduced.
+template< class FunctorType >
+struct FunctorValueTraits< FunctorType
+                       , void  /* == ArgTag */
+                       , false /* == exists FunctorType::value_type */
+                       >
+{
+private:
+
+  struct VOID {};
+
+  // parallel_for operator without a tag:
+  template< class ArgMember >
+  KOKKOS_INLINE_FUNCTION
+  static VOID deduce( void (FunctorType::*)( ArgMember ) const ) {}
+
+  // parallel_reduce operator without a tag:
+  template< class ArgMember , class T >
+  KOKKOS_INLINE_FUNCTION
+  static T deduce( void (FunctorType::*)( ArgMember , T & ) const ) {}
+
+  // parallel_scan operator without a tag:
+  template< class ArgMember , class T >
+  KOKKOS_INLINE_FUNCTION
+  static T deduce( void (FunctorType::*)( ArgMember , T & , bool ) const ) {}
+
+  typedef decltype( deduce( & FunctorType::operator() ) ) ValueType ;
+
+  enum { IS_VOID = Impl::is_same<VOID,ValueType>::value };
+
+public:
+
+  typedef typename Impl::if_c< IS_VOID , void , ValueType   >::type  value_type ;
+  typedef typename Impl::if_c< IS_VOID , void , ValueType * >::type  pointer_type ;
+  typedef typename Impl::if_c< IS_VOID , void , ValueType & >::type  reference_type ;
+
+  enum { StaticValueSize = IS_VOID ? 0 : sizeof(ValueType) };
+
+  KOKKOS_FORCEINLINE_FUNCTION static
+  unsigned value_size( const FunctorType & ) { return StaticValueSize ; }
+
+  KOKKOS_FORCEINLINE_FUNCTION static
+  unsigned value_count( const FunctorType & ) { return IS_VOID ? 0 : 1 ; }
+};
+
+
+template< class FunctorType , class ArgTag >
+struct FunctorValueTraits< FunctorType
+                       , ArgTag /* != void */
+                       , false  /* == exists FunctorType::value_type */
+                       >
+{
+private:
+
+  //----------------------------------------
+  // parallel_for operator with a tag:
+
+  struct VOID {}; // to allow valid sizeof(ValueType)
+
+  template< class ArgMember >
+  KOKKOS_INLINE_FUNCTION
+  static VOID deduce( void (FunctorType::*)( ArgTag , ArgMember ) const ) {}
+
+  template< class ArgMember >
+  KOKKOS_INLINE_FUNCTION
+  static VOID deduce( void (FunctorType::*)( const ArgTag & , ArgMember ) const ) {}
+
+  //----------------------------------------
+  // parallel_reduce operator with a tag:
+
+  template< class ArgMember , class T >
+  KOKKOS_INLINE_FUNCTION
+  static T deduce( void (FunctorType::*)( ArgTag , ArgMember , T & ) const ) {}
+
+  template< class ArgMember , class T >
+  KOKKOS_INLINE_FUNCTION
+  static T deduce( void (FunctorType::*)( const ArgTag & , ArgMember , T & ) const ) {}
+
+  //----------------------------------------
+  // parallel_scan operator with a tag:
+
+  template< class ArgMember , class T >
+  KOKKOS_INLINE_FUNCTION
+  static T deduce( void (FunctorType::*)( ArgTag , ArgMember , T & , bool ) const ) {}
+
+  template< class ArgMember , class T >
+  KOKKOS_INLINE_FUNCTION
+  static T deduce( void (FunctorType::*)( const ArgTag & , ArgMember , T & , bool ) const ) {}
+
+  //----------------------------------------
+
+  typedef decltype( deduce( & FunctorType::operator() ) ) ValueType ;
+
+  enum { IS_VOID = Impl::is_same<VOID,ValueType>::value };
+
+public:
+
+  typedef typename Impl::if_c< IS_VOID , void , ValueType   >::type  value_type ;
+  typedef typename Impl::if_c< IS_VOID , void , ValueType * >::type  pointer_type ;
+  typedef typename Impl::if_c< IS_VOID , void , ValueType & >::type  reference_type ;
+
+  enum { StaticValueSize = IS_VOID ? 0 : sizeof(ValueType) };
+
+  KOKKOS_FORCEINLINE_FUNCTION static
+  unsigned value_size( const FunctorType & ) { return StaticValueSize ; }
+
+  KOKKOS_FORCEINLINE_FUNCTION static
+  unsigned value_count( const FunctorType & ) { return IS_VOID ? 0 : 1 ; }
+};
+
+#endif /* #if defined( KOKKOS_HAVE_CXX11 ) */
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+// Function signatures for FunctorType::init function with a tag and not an array
+template< class FunctorType , class ArgTag , bool IsArray = 0 == FunctorValueTraits<FunctorType,ArgTag>::StaticValueSize >
+struct FunctorValueInitFunction {
+
+  typedef typename FunctorValueTraits<FunctorType,ArgTag>::value_type value_type ;
+
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag         , value_type & ) const );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag const & , value_type & ) const );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( ArgTag         , value_type & ) );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( ArgTag const & , value_type & ) );
+
+  // KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag         , value_type volatile & ) const );
+  // KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag const & , value_type volatile & ) const );
+  // KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( ArgTag         , value_type volatile & ) );
+  // KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( ArgTag const & , value_type volatile & ) );
+};
+
+// Function signatures for FunctorType::init function with a tag and is an array
+template< class FunctorType , class ArgTag >
+struct FunctorValueInitFunction< FunctorType , ArgTag , true > {
+
+  typedef typename FunctorValueTraits<FunctorType,ArgTag>::value_type value_type ;
+
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag         , value_type * ) const );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag const & , value_type * ) const );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( ArgTag         , value_type * ) );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( ArgTag const & , value_type * ) );
+
+  // KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag         , value_type volatile * ) const );
+  // KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag const & , value_type volatile * ) const );
+  // KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( ArgTag         , value_type volatile * ) );
+  // KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( ArgTag const & , value_type volatile * ) );
+};
+
+// Function signatures for FunctorType::init function without a tag and not an array
+template< class FunctorType >
+struct FunctorValueInitFunction< FunctorType , void , false > {
+
+  typedef typename FunctorValueTraits<FunctorType,void>::reference_type value_type ;
+
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( value_type & ) const );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( value_type & ) );
+
+  // KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( value_type volatile & ) const );
+  // KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( value_type volatile & ) );
+};
+
+// Function signatures for FunctorType::init function without a tag and is an array
+template< class FunctorType >
+struct FunctorValueInitFunction< FunctorType , void , true > {
+
+  typedef typename FunctorValueTraits<FunctorType,void>::reference_type value_type ;
+
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( value_type * ) const );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( value_type * ) );
+
+  // KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( value_type volatile * ) const );
+  // KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( value_type volatile * ) );
+};
+
+// Adapter for value initialization function.
+// If a proper FunctorType::init is declared then use it,
+// otherwise use default constructor.
+template< class FunctorType , class ArgTag
+        , class T = typename FunctorValueTraits<FunctorType,ArgTag>::reference_type
+        , class Enable = void >
+struct FunctorValueInit ;
+
+/* No 'init' function provided for single value */
+template< class FunctorType , class ArgTag , class T , class Enable >
+struct FunctorValueInit< FunctorType , ArgTag , T & , Enable >
+{
+  KOKKOS_FORCEINLINE_FUNCTION static
+  T & init( const FunctorType & f , void * p )
+    { return *( new(p) T() ); };
+};
+
+/* No 'init' function provided for array value */
+template< class FunctorType , class ArgTag , class T , class Enable >
+struct FunctorValueInit< FunctorType , ArgTag , T * , Enable >
+{
+  KOKKOS_FORCEINLINE_FUNCTION static
+  T * init( const FunctorType & f , void * p )
+    {
+      const int n = FunctorValueTraits< FunctorType , ArgTag >::value_count(f);
+      for ( int i = 0 ; i < n ; ++i ) { new( ((T*)p) + i ) T(); }
+      return (T*)p ;
+    }
+};
+
+/* 'init' function provided for single value */
+template< class FunctorType , class ArgTag , class T >
+struct FunctorValueInit
+  < FunctorType
+  , ArgTag
+  , T &
+    // First  substitution failure when FunctorType::init does not exist.
+#if defined( KOKKOS_HAVE_CXX11 )
+    // Second substitution failure when FunctorType::init is not compatible.
+  , decltype( FunctorValueInitFunction< FunctorType , ArgTag >::enable_if( & FunctorType::init ) )
+#else
+  , typename Impl::enable_if< 0 < sizeof( & FunctorType::init ) >::type
+#endif
+  >
+{
+  KOKKOS_FORCEINLINE_FUNCTION static
+  T & init( const FunctorType & f , void * p )
+    { f.init( *((T*)p) ); return *((T*)p) ; }
+};
+
+/* 'init' function provided for array value */
+template< class FunctorType , class ArgTag , class T >
+struct FunctorValueInit
+  < FunctorType
+  , ArgTag
+  , T *
+    // First  substitution failure when FunctorType::init does not exist.
+#if defined( KOKKOS_HAVE_CXX11 )
+    // Second substitution failure when FunctorType::init is not compatible
+  , decltype( FunctorValueInitFunction< FunctorType , ArgTag >::enable_if( & FunctorType::init ) )
+#else
+  , typename Impl::enable_if< 0 < sizeof( & FunctorType::init ) >::type
+#endif
+  >
+{
+  KOKKOS_FORCEINLINE_FUNCTION static
+  T * init( const FunctorType & f , void * p )
+    { f.init( (T*)p ); return (T*)p ; }
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+// Signatures for compatible FunctorType::join with tag and not an array
+template< class FunctorType , class ArgTag , bool IsArray = 0 == FunctorValueTraits<FunctorType,ArgTag>::StaticValueSize >
+struct FunctorValueJoinFunction {
+
+  typedef typename FunctorValueTraits<FunctorType,ArgTag>::value_type value_type ;
+
+  typedef       volatile value_type & vref_type ;
+  typedef const volatile value_type & cvref_type ;
+
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag         , vref_type , cvref_type ) const );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag const & , vref_type , cvref_type ) const );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( ArgTag         , vref_type , cvref_type ) );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( ArgTag const & , vref_type , cvref_type ) );
+};
+
+// Signatures for compatible FunctorType::join with tag and is an array
+template< class FunctorType , class ArgTag >
+struct FunctorValueJoinFunction< FunctorType , ArgTag , true > {
+
+  typedef typename FunctorValueTraits<FunctorType,ArgTag>::value_type value_type ;
+
+  typedef       volatile value_type * vptr_type ;
+  typedef const volatile value_type * cvptr_type ;
+
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag         , vptr_type , cvptr_type ) const );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag const & , vptr_type , cvptr_type ) const );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( ArgTag         , vptr_type , cvptr_type ) );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( ArgTag const & , vptr_type , cvptr_type ) );
+};
+
+// Signatures for compatible FunctorType::join without tag and not an array
+template< class FunctorType >
+struct FunctorValueJoinFunction< FunctorType , void , false > {
+
+  typedef typename FunctorValueTraits<FunctorType,void>::value_type value_type ;
+
+  typedef       volatile value_type & vref_type ;
+  typedef const volatile value_type & cvref_type ;
+
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( vref_type , cvref_type ) const );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( vref_type , cvref_type ) );
+};
+
+// Signatures for compatible FunctorType::join without tag and is an array
+template< class FunctorType >
+struct FunctorValueJoinFunction< FunctorType , void , true > {
+
+  typedef typename FunctorValueTraits<FunctorType,void>::value_type value_type ;
+
+  typedef       volatile value_type * vptr_type ;
+  typedef const volatile value_type * cvptr_type ;
+
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( vptr_type , cvptr_type ) const );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( vptr_type , cvptr_type ) );
+};
+
+
+template< class FunctorType , class ArgTag
+        , class T = typename FunctorValueTraits<FunctorType,ArgTag>::reference_type
+        , class Enable = void >
+struct FunctorValueJoin ;
+
+/* No 'join' function provided, single value */
+template< class FunctorType , class ArgTag , class T , class Enable >
+struct FunctorValueJoin< FunctorType , ArgTag , T & , Enable >
+{
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void join( const FunctorType & f , volatile void * const lhs , const volatile void * const rhs )
+    {
+      *((volatile T*)lhs) += *((const volatile T*)rhs);
+    }
+};
+
+/* No 'join' function provided, array of values */
+template< class FunctorType , class ArgTag , class T , class Enable >
+struct FunctorValueJoin< FunctorType , ArgTag , T * , Enable >
+{
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void join( const FunctorType & f , volatile void * const lhs , const volatile void * const rhs )
+    {
+      const int n = FunctorValueTraits<FunctorType,ArgTag>::value_count(f);
+
+      for ( int i = 0 ; i < n ; ++i ) { ((volatile T*)lhs)[i] += ((const volatile T*)rhs)[i]; }
+    }
+};
+
+/* 'join' function provided, single value */
+template< class FunctorType , class ArgTag , class T >
+struct FunctorValueJoin
+  < FunctorType
+  , ArgTag
+  , T &
+    // First  substitution failure when FunctorType::join does not exist.
+#if defined( KOKKOS_HAVE_CXX11 )
+    // Second substitution failure when enable_if( & Functor::join ) does not exist
+  , decltype( FunctorValueJoinFunction< FunctorType , ArgTag >::enable_if( & FunctorType::join ) )
+#else
+  , typename Impl::enable_if< 0 < sizeof( & FunctorType::join ) >::type
+#endif
+  >
+{
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void join( const FunctorType & f , volatile void * const lhs , const volatile void * const rhs )
+    {
+      f.join( ArgTag() , *((volatile T *)lhs) , *((const volatile T *)rhs) );
+    }
+};
+
+/* 'join' function provided, no tag, single value */
+template< class FunctorType , class T >
+struct FunctorValueJoin
+  < FunctorType
+  , void
+  , T &
+    // First  substitution failure when FunctorType::join does not exist.
+#if defined( KOKKOS_HAVE_CXX11 )
+    // Second substitution failure when enable_if( & Functor::join ) does not exist
+  , decltype( FunctorValueJoinFunction< FunctorType , void >::enable_if( & FunctorType::join ) )
+#else
+  , typename Impl::enable_if< 0 < sizeof( & FunctorType::join ) >::type
+#endif
+  >
+{
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void join( const FunctorType & f , volatile void * const lhs , const volatile void * const rhs )
+    {
+      f.join( *((volatile T *)lhs) , *((const volatile T *)rhs) );
+    }
+};
+
+/* 'join' function provided for array value */
+template< class FunctorType , class ArgTag , class T >
+struct FunctorValueJoin
+  < FunctorType
+  , ArgTag
+  , T *
+    // First  substitution failure when FunctorType::join does not exist.
+#if defined( KOKKOS_HAVE_CXX11 )
+    // Second substitution failure when enable_if( & Functor::join ) does not exist
+  , decltype( FunctorValueJoinFunction< FunctorType , ArgTag >::enable_if( & FunctorType::join ) )
+#else
+  , typename Impl::enable_if< 0 < sizeof( & FunctorType::join ) >::type
+#endif
+  >
+{
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void join( const FunctorType & f , volatile void * const lhs , const volatile void * const rhs )
+    {
+      f.join( ArgTag() , (volatile T *)lhs , (const volatile T *)rhs );
+    }
+};
+
+/* 'join' function provided, no tag, array value */
+template< class FunctorType , class T >
+struct FunctorValueJoin
+  < FunctorType
+  , void
+  , T *
+    // First  substitution failure when FunctorType::join does not exist.
+#if defined( KOKKOS_HAVE_CXX11 )
+    // Second substitution failure when enable_if( & Functor::join ) does not exist
+  , decltype( FunctorValueJoinFunction< FunctorType , void >::enable_if( & FunctorType::join ) )
+#else
+  , typename Impl::enable_if< 0 < sizeof( & FunctorType::join ) >::type
+#endif
+  >
+{
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void join( const FunctorType & f , volatile void * const lhs , const volatile void * const rhs )
+    {
+      f.join( (volatile T *)lhs , (const volatile T *)rhs );
+    }
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+#ifdef KOKKOS_HAVE_CXX11
+namespace Kokkos {
+
+namespace Impl {
+
+  template<typename ValueType, class JoinOp, class Enable = void>
+  struct JoinLambdaAdapter {
+    typedef ValueType value_type;
+    const JoinOp& lambda;
+    KOKKOS_INLINE_FUNCTION
+    JoinLambdaAdapter(const JoinOp& lambda_):lambda(lambda_) {}
+
+    KOKKOS_INLINE_FUNCTION
+    void join(volatile value_type& dst, const volatile value_type& src) const {
+      lambda(dst,src);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    void join(value_type& dst, const value_type& src) const {
+      lambda(dst,src);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    void operator() (volatile value_type& dst, const volatile value_type& src) const {
+      lambda(dst,src);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    void operator() (value_type& dst, const value_type& src) const {
+      lambda(dst,src);
+    }
+  };
+
+  template<typename ValueType, class JoinOp>
+  struct JoinLambdaAdapter<ValueType, JoinOp, decltype( FunctorValueJoinFunction< JoinOp , void >::enable_if( & JoinOp::join ) )> {
+    typedef ValueType value_type;
+    typedef StaticAssertSame<ValueType,typename JoinOp::value_type> assert_value_types_match;
+    const JoinOp& lambda;
+    KOKKOS_INLINE_FUNCTION
+    JoinLambdaAdapter(const JoinOp& lambda_):lambda(lambda_) {}
+
+    KOKKOS_INLINE_FUNCTION
+    void join(volatile value_type& dst, const volatile value_type& src) const {
+      lambda.join(dst,src);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    void join(value_type& dst, const value_type& src) const {
+      lambda.join(dst,src);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    void operator() (volatile value_type& dst, const volatile value_type& src) const {
+      lambda.join(dst,src);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    void operator() (value_type& dst, const value_type& src) const {
+      lambda.join(dst,src);
+    }
+  };
+
+  template<typename ValueType>
+  struct JoinAdd {
+    typedef ValueType value_type;
+
+    KOKKOS_INLINE_FUNCTION
+    JoinAdd() {}
+
+    KOKKOS_INLINE_FUNCTION
+    void join(volatile value_type& dst, const volatile value_type& src) const {
+      dst+=src;
+    }
+    KOKKOS_INLINE_FUNCTION
+    void operator() (value_type& dst, const value_type& src) const {
+      dst+=src;
+    }
+    KOKKOS_INLINE_FUNCTION
+    void operator() (volatile value_type& dst, const volatile value_type& src) const {
+      dst+=src;
+    }
+  };
+
+}
+}
+#endif
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template< class FunctorType , class ArgTag
+        , class T = typename FunctorValueTraits<FunctorType,ArgTag>::reference_type >
+struct FunctorValueOps ;
+
+template< class FunctorType , class ArgTag , class T >
+struct FunctorValueOps< FunctorType , ArgTag , T & >
+{
+  KOKKOS_FORCEINLINE_FUNCTION static
+  T * pointer( T & r ) { return & r ; }
+
+  KOKKOS_FORCEINLINE_FUNCTION static
+  T & reference( void * p ) { return *((T*)p); }
+
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void copy( const FunctorType & , void * const lhs , const void * const rhs )
+    { *((T*)lhs) = *((const T*)rhs); }
+};
+
+/* No 'join' function provided, array of values */
+template< class FunctorType , class ArgTag , class T >
+struct FunctorValueOps< FunctorType , ArgTag , T * >
+{
+  KOKKOS_FORCEINLINE_FUNCTION static
+  T * pointer( T * p ) { return p ; }
+
+  KOKKOS_FORCEINLINE_FUNCTION static
+  T * reference( void * p ) { return ((T*)p); }
+
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void copy( const FunctorType & f , void * const lhs , const void * const rhs )
+    {
+      const int n = FunctorValueTraits<FunctorType,ArgTag>::value_count(f);
+      for ( int i = 0 ; i < n ; ++i ) { ((T*)lhs)[i] = ((const T*)rhs)[i]; }
+    }
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+// Compatible functions for 'final' function and value_type not an array
+template< class FunctorType , class ArgTag , bool IsArray = 0 == FunctorValueTraits<FunctorType,ArgTag>::StaticValueSize >
+struct FunctorFinalFunction {
+
+  typedef typename FunctorValueTraits<FunctorType,ArgTag>::value_type value_type ;
+
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag         , value_type & ) const );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag const & , value_type & ) const );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag         , value_type & ) );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag const & , value_type & ) );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( ArgTag         , value_type & ) );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( ArgTag const & , value_type & ) );
+
+  // KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag         , value_type volatile & ) const );
+  // KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag const & , value_type volatile & ) const );
+  // KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag         , value_type volatile & ) );
+  // KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag const & , value_type volatile & ) );
+  // KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( ArgTag         , value_type volatile & ) );
+  // KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( ArgTag const & , value_type volatile & ) );
+
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag         , value_type const & ) const );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag const & , value_type const & ) const );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag         , value_type const & ) );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag const & , value_type const & ) );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( ArgTag         , value_type const & ) );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( ArgTag const & , value_type const & ) );
+
+  // KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag         , value_type const volatile & ) const );
+  // KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag const & , value_type const volatile & ) const );
+  // KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag         , value_type const volatile & ) );
+  // KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag const & , value_type const volatile & ) );
+  // KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( ArgTag         , value_type const volatile & ) );
+  // KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( ArgTag const & , value_type const volatile & ) );
+};
+
+// Compatible functions for 'final' function and value_type is an array
+template< class FunctorType , class ArgTag >
+struct FunctorFinalFunction< FunctorType , ArgTag , true > {
+
+  typedef typename FunctorValueTraits<FunctorType,ArgTag>::value_type value_type ;
+
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag         , value_type * ) const );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag const & , value_type * ) const );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag         , value_type * ) );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag const & , value_type * ) );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( ArgTag         , value_type * ) );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( ArgTag const & , value_type * ) );
+
+  // KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag         , value_type volatile * ) const );
+  // KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag const & , value_type volatile * ) const );
+  // KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag         , value_type volatile * ) );
+  // KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag const & , value_type volatile * ) );
+  // KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( ArgTag         , value_type volatile * ) );
+  // KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( ArgTag const & , value_type volatile * ) );
+
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag         , value_type const * ) const );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag const & , value_type const * ) const );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag         , value_type const * ) );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag const & , value_type const * ) );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( ArgTag         , value_type const * ) );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( ArgTag const & , value_type const * ) );
+
+  // KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag         , value_type const volatile * ) const );
+  // KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag const & , value_type const volatile * ) const );
+  // KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag         , value_type const volatile * ) );
+  // KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag const & , value_type const volatile * ) );
+  // KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( ArgTag         , value_type const volatile * ) );
+  // KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( ArgTag const & , value_type const volatile * ) );
+};
+
+template< class FunctorType >
+struct FunctorFinalFunction< FunctorType , void , false > {
+
+  typedef typename FunctorValueTraits<FunctorType,void>::value_type value_type ;
+
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( value_type & ) const );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( value_type & ) );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( value_type & ) );
+
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( const value_type & ) const );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( const value_type & ) );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( const value_type & ) );
+};
+
+template< class FunctorType >
+struct FunctorFinalFunction< FunctorType , void , true > {
+
+  typedef typename FunctorValueTraits<FunctorType,void>::value_type value_type ;
+
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( value_type * ) const );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( value_type * ) );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( value_type * ) );
+
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( const value_type * ) const );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( const value_type * ) );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( const value_type * ) );
+};
+
+/* No 'final' function provided */
+template< class FunctorType , class ArgTag
+        , class ResultType = typename FunctorValueTraits<FunctorType,ArgTag>::reference_type
+        , class Enable = void >
+struct FunctorFinal
+{
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void final( const FunctorType & , void * ) {}
+};
+
+/* 'final' function provided */
+template< class FunctorType , class ArgTag , class T >
+struct FunctorFinal
+  < FunctorType
+  , ArgTag
+  , T &
+    // First  substitution failure when FunctorType::final does not exist.
+#if defined( KOKKOS_HAVE_CXX11 )
+    // Second substitution failure when enable_if( & Functor::final ) does not exist
+  , decltype( FunctorFinalFunction< FunctorType , ArgTag >::enable_if( & FunctorType::final ) )
+#else
+  , typename Impl::enable_if< 0 < sizeof( & FunctorType::final ) >::type
+#endif
+  >
+{
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void final( const FunctorType & f , void * p ) { f.final( *((T*)p) ); }
+
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void final( FunctorType & f , void * p ) { f.final( *((T*)p) ); }
+};
+
+/* 'final' function provided for array value */
+template< class FunctorType , class ArgTag , class T >
+struct FunctorFinal
+  < FunctorType
+  , ArgTag
+  , T *
+    // First  substitution failure when FunctorType::final does not exist.
+#if defined( KOKKOS_HAVE_CXX11 )
+    // Second substitution failure when enable_if( & Functor::final ) does not exist
+  , decltype( FunctorFinalFunction< FunctorType , ArgTag >::enable_if( & FunctorType::final ) )
+#else
+  , typename Impl::enable_if< 0 < sizeof( & FunctorType::final ) >::type
+#endif
+  >
+{
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void final( const FunctorType & f , void * p ) { f.final( (T*)p ); }
+
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void final( FunctorType & f , void * p ) { f.final( (T*)p ); }
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template< class FunctorType , class ArgTag
+        , class ReferenceType = typename FunctorValueTraits<FunctorType,ArgTag>::reference_type >
+struct FunctorApplyFunction {
+
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag         , ReferenceType ) const );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag const & , ReferenceType ) const );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag         , ReferenceType ) );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ArgTag const & , ReferenceType ) );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( ArgTag         , ReferenceType ) );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( ArgTag const & , ReferenceType ) );
+};
+
+template< class FunctorType , class ReferenceType >
+struct FunctorApplyFunction< FunctorType , void , ReferenceType > {
+
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ReferenceType ) const );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)( ReferenceType ) );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (             *)( ReferenceType ) );
+};
+
+template< class FunctorType >
+struct FunctorApplyFunction< FunctorType , void , void > {
+
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)() const );
+  KOKKOS_INLINE_FUNCTION static void enable_if( void (FunctorType::*)() );
+};
+
+template< class FunctorType , class ArgTag , class ReferenceType
+        , class Enable = void >
+struct FunctorApply
+{
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void apply( const FunctorType & , void * ) {}
+};
+
+/* 'apply' function provided for void value */
+template< class FunctorType , class ArgTag >
+struct FunctorApply
+  < FunctorType
+  , ArgTag
+  , void
+    // First  substitution failure when FunctorType::apply does not exist.
+#if defined( KOKKOS_HAVE_CXX11 )
+    // Second substitution failure when enable_if( & Functor::apply ) does not exist
+  , decltype( FunctorApplyFunction< FunctorType , ArgTag , void >::enable_if( & FunctorType::apply ) )
+#else
+  , typename Impl::enable_if< 0 < sizeof( & FunctorType::apply ) >::type
+#endif
+  >
+{
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void apply( FunctorType & f ) { f.apply(); }
+
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void apply( const FunctorType & f ) { f.apply(); }
+};
+
+/* 'apply' function provided for single value */
+template< class FunctorType , class ArgTag , class T >
+struct FunctorApply
+  < FunctorType
+  , ArgTag
+  , T &
+    // First  substitution failure when FunctorType::apply does not exist.
+#if defined( KOKKOS_HAVE_CXX11 )
+    // Second substitution failure when enable_if( & Functor::apply ) does not exist
+  , decltype( FunctorApplyFunction< FunctorType , ArgTag >::enable_if( & FunctorType::apply ) )
+#else
+  , typename Impl::enable_if< 0 < sizeof( & FunctorType::apply ) >::type
+#endif
+  >
+{
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void apply( const FunctorType & f , void * p ) { f.apply( *((T*)p) ); }
+
+  KOKKOS_FORCEINLINE_FUNCTION static
+  void apply( FunctorType & f , void * p ) { f.apply( *((T*)p) ); }
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* KOKKOS_FUNCTORADAPTER_HPP */
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp b/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp
new file mode 100755
index 0000000000..ecb779a4c8
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp
@@ -0,0 +1,271 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <memory.h>
+#include <stddef.h>
+#include <stdlib.h>
+#include <iostream>
+#include <sstream>
+#include <cstring>
+
+#include <Kokkos_HostSpace.hpp>
+#include <impl/Kokkos_MemoryTracking.hpp>
+#include <impl/Kokkos_Error.hpp>
+
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Impl {
+namespace {
+
+Impl::MemoryTracking<> & host_space_singleton()
+{
+  static Impl::MemoryTracking<> self("Kokkos::HostSpace");
+  return self ;
+}
+
+} // namespace <blank>
+} // namespace Impl
+} // namespade Kokkos
+
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Impl {
+
+void * host_allocate_not_thread_safe( const std::string & label , const size_t size )
+{
+  void * ptr = 0 ;
+
+  if ( size ) {
+    size_t size_padded = size ;
+    void * ptr_alloc = 0 ;
+
+#if defined( __INTEL_COMPILER ) && !defined ( KOKKOS_HAVE_CUDA )
+
+    ptr = ptr_alloc = _mm_malloc( size , MEMORY_ALIGNMENT );
+
+#elif ( defined( _POSIX_C_SOURCE ) && _POSIX_C_SOURCE >= 200112L ) || \
+      ( defined( _XOPEN_SOURCE )   && _XOPEN_SOURCE   >= 600 )
+
+    posix_memalign( & ptr_alloc , MEMORY_ALIGNMENT , size );
+    ptr = ptr_alloc ;
+
+#else
+
+    {
+      // Over-allocate to and round up to guarantee proper alignment.
+
+      size_padded = ( size + MEMORY_ALIGNMENT - 1 );
+
+      ptr_alloc = malloc( size_padded );
+
+      const size_t rem = reinterpret_cast<ptrdiff_t>(ptr_alloc) % MEMORY_ALIGNMENT ;
+
+      ptr = static_cast<unsigned char *>(ptr_alloc) + ( rem ? MEMORY_ALIGNMENT - rem : 0 );
+    }
+
+#endif
+
+    if ( ptr_alloc && ptr_alloc <= ptr &&
+         0 == ( reinterpret_cast<ptrdiff_t>(ptr) % MEMORY_ALIGNMENT ) ) {
+      // Insert allocated pointer and allocation count
+      Impl::host_space_singleton().insert( label , ptr_alloc , size_padded );
+    }
+    else {
+      std::ostringstream msg ;
+      msg << "Kokkos::Impl::host_allocate_not_thread_safe( "
+          << label
+          << " , " << size
+          << " ) FAILED aligned memory allocation" ;
+      Kokkos::Impl::throw_runtime_exception( msg.str() );
+    }
+  }
+
+  return ptr ;
+}
+
+void host_decrement_not_thread_safe( const void * ptr )
+{
+  void * ptr_alloc = Impl::host_space_singleton().decrement( ptr );
+
+  if ( ptr_alloc ) {
+#if defined( __INTEL_COMPILER ) && !defined ( KOKKOS_HAVE_CUDA )
+     _mm_free( ptr_alloc );
+#else
+     free( ptr_alloc );
+#endif
+  }
+}
+
+DeepCopy<HostSpace,HostSpace>::DeepCopy( void * dst , const void * src , size_t n )
+{
+  memcpy( dst , src , n );
+}
+
+}
+}
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace {
+
+static const int QUERY_SPACE_IN_PARALLEL_MAX = 16 ;
+
+typedef int (* QuerySpaceInParallelPtr )();
+
+QuerySpaceInParallelPtr s_in_parallel_query[ QUERY_SPACE_IN_PARALLEL_MAX ] ;
+int s_in_parallel_query_count = 0 ;
+
+} // namespace <empty>
+
+void HostSpace::register_in_parallel( int (*device_in_parallel)() )
+{
+  if ( 0 == device_in_parallel ) {
+    Kokkos::Impl::throw_runtime_exception( std::string("Kokkos::HostSpace::register_in_parallel ERROR : given NULL" ) );
+  }
+
+  int i = -1 ;
+
+  if ( ! (device_in_parallel)() ) {
+    for ( i = 0 ; i < s_in_parallel_query_count && ! (*(s_in_parallel_query[i]))() ; ++i );
+  }
+
+  if ( i < s_in_parallel_query_count ) {
+    Kokkos::Impl::throw_runtime_exception( std::string("Kokkos::HostSpace::register_in_parallel_query ERROR : called in_parallel" ) );
+
+  }
+
+  if ( QUERY_SPACE_IN_PARALLEL_MAX <= i ) {
+    Kokkos::Impl::throw_runtime_exception( std::string("Kokkos::HostSpace::register_in_parallel_query ERROR : exceeded maximum" ) );
+
+  }
+
+  for ( i = 0 ; i < s_in_parallel_query_count && s_in_parallel_query[i] != device_in_parallel ; ++i );
+
+  if ( i == s_in_parallel_query_count ) {
+    s_in_parallel_query[s_in_parallel_query_count++] = device_in_parallel ;
+  }
+}
+
+int HostSpace::in_parallel()
+{
+  const int n = s_in_parallel_query_count ;
+
+  int i = 0 ;
+
+  while ( i < n && ! (*(s_in_parallel_query[i]))() ) { ++i ; }
+
+  return i < n ;
+}
+
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+
+void * HostSpace::allocate( const std::string & label , const size_t size )
+{
+  void * ptr = 0 ;
+
+  if ( ! HostSpace::in_parallel() ) {
+    ptr = Impl::host_allocate_not_thread_safe( label , size );
+  }
+  else {
+    Kokkos::Impl::throw_runtime_exception( std::string("Kokkos::HostSpace::allocate called within a parallel functor") );
+  }
+
+  return ptr ;
+}
+
+void HostSpace::increment( const void * ptr )
+{
+  if ( ! HostSpace::in_parallel() ) {
+    Impl::host_space_singleton().increment( ptr );
+  }
+  else {
+    Kokkos::Impl::throw_runtime_exception( std::string("Kokkos::HostSpace::increment called within a parallel functor") );
+  }
+}
+
+void HostSpace::decrement( const void * ptr )
+{
+  if ( ! HostSpace::in_parallel() ) {
+    Impl::host_decrement_not_thread_safe( ptr );
+  }
+  else {
+    Kokkos::Impl::throw_runtime_exception( std::string("Kokkos::HostSpace::decrement called within a parallel functor") );
+  }
+}
+
+int HostSpace::count( const void * ptr ) {
+  if ( ! HostSpace::in_parallel() ) {
+    Impl::MemoryTracking<>::Entry * const entry =
+        Impl::host_space_singleton().query(ptr);
+    return entry != NULL?entry->count():0;
+  }
+  else {
+    Kokkos::Impl::throw_runtime_exception( std::string("Kokkos::HostSpace::count called within a parallel functor") );
+    return -1;
+  }
+}
+
+void HostSpace::print_memory_view( std::ostream & o )
+{
+  Impl::host_space_singleton().print( o , std::string("  ") );
+}
+
+std::string HostSpace::query_label( const void * p )
+{
+  Impl::MemoryTracking<>::Entry * const entry = Impl::host_space_singleton().query(p);
+  return std::string( entry ? entry->label() : "<NOT ALLOCATED>" );
+}
+
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_MemoryTracking.hpp b/lib/kokkos/core/src/impl/Kokkos_MemoryTracking.hpp
new file mode 100755
index 0000000000..3883fc130a
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_MemoryTracking.hpp
@@ -0,0 +1,374 @@
+/*
+//@HEADER
+// ************************************************************************
+// 
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov) 
+// 
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_MEMORY_TRACKING_HPP
+#define KOKKOS_MEMORY_TRACKING_HPP
+
+#include <cstddef>
+#include <cstring>
+#include <limits>
+#include <utility>
+#include <vector>
+#include <string>
+#include <sstream>
+#include <iostream>
+
+#include <impl/Kokkos_Error.hpp>
+
+namespace Kokkos {
+namespace Impl {
+namespace {
+
+// Fast search for result[-1] <= val < result[0].
+// Requires result[max] == upper_bound.
+// Start with a binary search until the search range is
+// less than LINEAR_LIMIT, then switch to linear search.
+
+int memory_tracking_upper_bound( const ptrdiff_t * const begin
+                               , unsigned length
+                               , const ptrdiff_t value )
+{
+  enum { LINEAR_LIMIT = 32 };
+
+  // precondition: begin[length-1] == std::numeric_limits<ptrdiff_t>::max()
+
+  const ptrdiff_t * first = begin ;
+
+  while ( LINEAR_LIMIT < length ) {
+    unsigned          half   = length >> 1 ;
+    const ptrdiff_t * middle = first + half ;
+
+    if ( value < *middle ) {
+      length = half ;
+    }
+    else {
+      first   = ++middle ;
+      length -= ++half ;
+    }
+  }
+
+  for ( ; ! ( value < *first ) ; ++first ) {}
+
+  return first - begin ;
+}
+
+template< class AttributeType = size_t >
+class MemoryTracking {
+public:
+
+  class Entry {
+  private:
+
+    friend class MemoryTracking ;
+
+    enum { LABEL_LENGTH = 128 };
+
+    Entry( const Entry & );
+    Entry & operator = ( const Entry & );
+
+    ~Entry() {}
+
+    Entry()
+     : m_count(0)
+     , m_alloc_ptr( reinterpret_cast<void*>( std::numeric_limits<ptrdiff_t>::max() ) )
+     , m_alloc_size(0)
+     , m_attribute()
+     { strcpy( m_label , "sentinel" ); }
+
+    Entry( const std::string & arg_label 
+         , void * const        arg_alloc_ptr 
+         , size_t const        arg_alloc_size )
+      : m_count( 0 )
+      , m_alloc_ptr( arg_alloc_ptr )
+      , m_alloc_size( arg_alloc_size )
+      , m_attribute()
+      {
+        strncpy( m_label , arg_label.c_str() , LABEL_LENGTH );
+        m_label[ LABEL_LENGTH - 1 ] = 0 ;
+      }
+
+    char    m_label[ LABEL_LENGTH ] ;
+    size_t  m_count ;
+
+  public:
+
+    void * const   m_alloc_ptr ;
+    size_t const   m_alloc_size ;
+    AttributeType  m_attribute ;
+
+    size_t       count() const { return m_count ; }
+    const char * label() const { return m_label ; }
+
+    void print( std::ostream & oss ) const
+      {
+        oss << "{ \"" << m_label
+            << "\" count(" << m_count
+            << ") memory[ " << m_alloc_ptr
+            << " + " << m_alloc_size
+            << " ]" ;
+      }
+  };
+
+  //------------------------------------------------------------
+  /** \brief  Track a memory range defined by the entry.
+   *          Return the input entry pointer for success.
+   *          Throw exception for failure.
+   */
+  Entry * insert( const std::string & arg_label
+                , void * const  arg_alloc_ptr
+                , size_t const  arg_alloc_size
+                )
+    {
+      Entry * result = 0 ;
+
+      const ptrdiff_t alloc_begin = reinterpret_cast<ptrdiff_t>(arg_alloc_ptr);
+      const ptrdiff_t alloc_end   = alloc_begin + arg_alloc_size ;
+
+      const bool ok_exist = ! m_tracking_end.empty(); 
+
+      const bool ok_input =
+        ok_exist &&
+        ( 0 < alloc_begin ) &&
+            ( alloc_begin < alloc_end ) &&
+                          ( alloc_end < std::numeric_limits<ptrdiff_t>::max() ); 
+
+      const int i = ok_input
+                  ? memory_tracking_upper_bound( & m_tracking_end[0] , m_tracking_end.size() , alloc_end )
+                  : -1 ;
+
+      const bool ok_range = ( 0 <= i ) && ( alloc_end <= reinterpret_cast<ptrdiff_t>( m_tracking[i]->m_alloc_ptr ) );
+
+      // allocate the new entry only if the vector inserts succeed.
+      const bool ok_insert =
+        ok_range &&
+        ( alloc_end == *m_tracking_end.insert(m_tracking_end.begin()+i,alloc_end) ) &&
+        ( 0 == *m_tracking.insert(m_tracking.begin()+i,0) ) &&
+        ( 0 != ( result = new Entry(arg_label,arg_alloc_ptr,arg_alloc_size) ) );
+
+      if ( ok_insert ) {
+        result->m_count = 1 ;
+        m_tracking[i] = result ;
+      }
+      else {
+        std::ostringstream msg ;
+        msg << m_space
+            << "::insert( " << arg_label
+            << " , " << arg_alloc_ptr
+            << " , " << arg_alloc_size
+            << " ) ERROR : " ;
+        if ( ! ok_exist ) {
+          msg << " called after return from main()" ;
+        }
+        else if ( ! ok_input ) {
+          msg << " bad allocation range" ;
+        }
+        else if ( ! ok_range ) {
+          msg << " overlapping memory range with"
+              << " { " << m_tracking[i]->m_label
+              << " , " << m_tracking[i]->m_alloc_ptr
+              << " , " << m_tracking[i]->m_alloc_size
+              << " }" ;
+        }
+        else {
+          msg << " internal allocation error" ;
+        }
+        Kokkos::Impl::throw_runtime_exception( msg.str() );
+      }
+
+      return result ;
+    }
+
+  /** \brief  Decrement the tracked memory range.
+   *          If the count is zero then return the originally inserted pointer.
+   *          If the count is non zero then return zero.
+   */
+  void * decrement( void const * const ptr )
+    {
+      void * result = 0 ;
+
+      if ( ptr ) {
+        const bool ok_exist = ! m_tracking_end.empty();
+
+        const int i = ok_exist
+                    ? memory_tracking_upper_bound( & m_tracking_end[0] , m_tracking_end.size() , reinterpret_cast<ptrdiff_t>(ptr) )
+                    : -1 ;
+
+        const bool ok_found = ( 0 <= i ) && ( reinterpret_cast<ptrdiff_t>( m_tracking[i]->m_alloc_ptr ) <=
+                                              reinterpret_cast<ptrdiff_t>(ptr) );
+
+        if ( ok_found ) {
+          if ( 0 == --( m_tracking[i]->m_count ) ) {
+            result = m_tracking[i]->m_alloc_ptr ;          
+            delete m_tracking[i] ;
+            m_tracking.erase(     m_tracking.begin() + i );
+            m_tracking_end.erase( m_tracking_end.begin() + i );
+          }
+        }
+        else {
+          // Don't throw as this is likely called from within a destructor.
+          std::cerr << m_space
+                    << "::decrement( " << ptr << " ) ERROR : " 
+                    << ( ! ok_exist ? " called after return from main()" 
+                                    : " memory not being tracked" )
+                    << std::endl ;
+          std::cerr.flush();
+        }
+      }
+      return result ;
+    }
+
+  /** \brief  Increment the tracking count.  */
+  void increment( void const * const ptr )
+    {
+      if ( ptr ) {
+        const bool ok_exist = ! m_tracking_end.empty();
+
+        const int i = ok_exist
+                    ? memory_tracking_upper_bound( & m_tracking_end[0] , m_tracking_end.size() , reinterpret_cast<ptrdiff_t>(ptr) )
+                    : -1 ;
+
+        const bool ok_found = ( 0 <= i ) && ( reinterpret_cast<ptrdiff_t>( m_tracking[i]->m_alloc_ptr ) <=
+                                              reinterpret_cast<ptrdiff_t>(ptr) );
+
+        if ( ok_found ) {
+          ++( m_tracking[i]->m_count );
+        }
+        else {
+          std::ostringstream msg ;
+          msg << m_space
+              << "::increment( " << ptr << " ) ERROR : "
+              << ( ! ok_exist ? " called after return from main()" 
+                              : " memory not being tracked" )
+              << std::endl ;
+          Kokkos::Impl::throw_runtime_exception( msg.str() );
+        }
+      }
+    }
+
+  /** \brief  Query a tracked memory range.
+   *          Return zero for not found.
+   */
+  Entry * query( void const * const ptr ) const
+    {
+      const bool ok_exist = ! m_tracking_end.empty();
+
+      const int i = ( ok_exist && ptr )
+                  ? memory_tracking_upper_bound( & m_tracking_end[0] , m_tracking_end.size() , reinterpret_cast<ptrdiff_t>(ptr) )
+                  : -1 ;
+
+      const bool ok_found = ( 0 <= i ) && ( reinterpret_cast<ptrdiff_t>( m_tracking[i]->m_alloc_ptr ) <=
+                                            reinterpret_cast<ptrdiff_t>(ptr) );
+
+      return ok_found ? m_tracking[i] : (Entry *) 0 ;
+    }
+
+  /** \brief  Call the 'print' method on all entries. */
+  void print( std::ostream & oss , const std::string & lead ) const
+    {
+      const size_t n = m_tracking.empty() ? 0 : m_tracking.size() - 1 ;
+      for ( size_t i = 0 ; i < n ; ++i ) {
+        oss << lead ;
+        m_tracking[i]->print( oss );
+        oss << std::endl ;
+      }
+    }
+
+  size_t size() const { return m_tracking.size(); }
+
+  template< typename iType >
+  MemoryTracking & operator[]( const iType & i ) const
+    { return *m_tracking[i]; }
+
+  /** \brief Construct with a name for error messages */
+  explicit MemoryTracking( const std::string & space_name )
+    : m_space( space_name )
+    , m_tracking()
+    , m_tracking_end()
+    , m_sentinel()
+    {
+      m_tracking.reserve( 512 );
+      m_tracking_end.reserve( 512 );
+      m_tracking.push_back( & m_sentinel );
+      m_tracking_end.push_back( reinterpret_cast<ptrdiff_t>( m_sentinel.m_alloc_ptr ) );
+    }
+
+  /** \brief  Print memory leak warning for all entries. */
+  ~MemoryTracking()
+    {
+      try {
+        const ptrdiff_t max = std::numeric_limits<ptrdiff_t>::max();
+
+        if ( 1 < m_tracking.size() ) {
+          std::cerr << m_space << " destroyed with memory leaks:" ;
+          print( std::cerr , std::string("  ") );
+        }
+        else if ( m_tracking.empty() || max != m_tracking_end.back() ) {
+          std::cerr << m_space << " corrupted data structure" << std::endl ;
+        }
+
+        m_space = std::string();
+        m_tracking = std::vector<Entry*>();
+        m_tracking_end = std::vector<ptrdiff_t>();
+      }
+      catch( ... ) {}
+    }
+
+  const std::string & label() const { return m_space ; }
+
+private:
+  MemoryTracking();
+  MemoryTracking( const MemoryTracking & );
+  MemoryTracking & operator = ( const MemoryTracking & );
+
+  std::string             m_space ;
+  std::vector<Entry*>     m_tracking ;
+  std::vector<ptrdiff_t>  m_tracking_end ;
+  Entry                   m_sentinel ;
+};
+
+} /* namespace */
+} /* namespace Impl */
+} /* namespace Kokkos */
+
+#endif
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_Memory_Fence.hpp b/lib/kokkos/core/src/impl/Kokkos_Memory_Fence.hpp
new file mode 100755
index 0000000000..eebb0c7f01
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_Memory_Fence.hpp
@@ -0,0 +1,73 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_MEMORY_FENCE )
+#define KOKKOS_MEMORY_FENCE
+
+namespace Kokkos {
+
+//----------------------------------------------------------------------------
+
+KOKKOS_FORCEINLINE_FUNCTION
+void memory_fence()
+{
+#if defined( KOKKOS_ATOMICS_USE_CUDA )
+  __threadfence();
+#elif defined( KOKKOS_ATOMICS_USE_GCC ) || \
+      ( defined( KOKKOS_COMPILER_NVCC ) && defined( KOKKOS_ATOMICS_USE_INTEL ) )
+  __sync_synchronize();
+#elif defined( KOKKOS_ATOMICS_USE_INTEL )
+  _mm_mfence();
+#elif defined( KOKKOS_ATOMICS_USE_OMP31 )
+  #pragma omp flush
+
+#else
+ #error "Error: memory_fence() not defined"
+#endif
+}
+
+} // namespace kokkos
+
+#endif
+
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_PhysicalLayout.hpp b/lib/kokkos/core/src/impl/Kokkos_PhysicalLayout.hpp
new file mode 100755
index 0000000000..0dcb3977a3
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_PhysicalLayout.hpp
@@ -0,0 +1,84 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_PHYSICAL_LAYOUT_HPP
+#define KOKKOS_PHYSICAL_LAYOUT_HPP
+
+
+#include <Kokkos_View.hpp>
+namespace Kokkos {
+namespace Impl {
+
+
+
+struct PhysicalLayout {
+  enum LayoutType {Left,Right,Scalar,Error};
+  LayoutType layout_type;
+  int rank;
+  long long int stride[8]; //distance between two neighboring elements in a given dimension
+
+  template< class T , class L , class D , class M >
+  PhysicalLayout( const View<T,L,D,M,ViewDefault> & view )
+    : layout_type( is_same< typename View<T,L,D,M>::array_layout , LayoutLeft  >::value ? Left : (
+                   is_same< typename View<T,L,D,M>::array_layout , LayoutRight >::value ? Right : Error ))
+    , rank( view.Rank )
+    {
+      for(int i=0;i<8;i++) stride[i] = 0;
+      view.stride( stride );
+    }
+  #ifdef KOKKOS_HAVE_CUDA
+  template< class T , class L , class D , class M >
+  PhysicalLayout( const View<T,L,D,M,ViewCudaTexture> & view )
+    : layout_type( is_same< typename View<T,L,D,M>::array_layout , LayoutLeft  >::value ? Left : (
+                   is_same< typename View<T,L,D,M>::array_layout , LayoutRight >::value ? Right : Error ))
+    , rank( view.Rank )
+    {
+      for(int i=0;i<8;i++) stride[i] = 0;
+      view.stride( stride );
+    }
+  #endif
+};
+
+}
+}
+#endif
diff --git a/lib/kokkos/core/src/impl/Kokkos_Serial.cpp b/lib/kokkos/core/src/impl/Kokkos_Serial.cpp
new file mode 100755
index 0000000000..db9f7c5b5c
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_Serial.cpp
@@ -0,0 +1,119 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <stdlib.h>
+#include <sstream>
+#include <Kokkos_Serial.hpp>
+#include <impl/Kokkos_Traits.hpp>
+#include <impl/Kokkos_Error.hpp>
+
+#if defined( KOKKOS_HAVE_SERIAL )
+
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Impl {
+namespace SerialImpl {
+
+Sentinel::Sentinel() : m_scratch(0), m_reduce_end(0), m_shared_end(0) {}
+
+Sentinel::~Sentinel()
+{
+  if ( m_scratch ) { free( m_scratch ); }
+  m_scratch = 0 ;
+  m_reduce_end = 0 ;
+  m_shared_end = 0 ;
+}
+
+Sentinel & Sentinel::singleton()
+{
+  static Sentinel s ; return s ;
+}
+
+inline
+unsigned align( unsigned n )
+{
+  enum { ALIGN = 0x0100 /* 256 */ , MASK = ALIGN - 1 };
+  return ( n + MASK ) & ~MASK ;
+}
+
+} // namespace
+
+SerialTeamMember::SerialTeamMember( int arg_league_rank
+                                  , int arg_league_size
+                                  , int arg_shared_size
+                                  )
+  : m_space( ((char *) SerialImpl::Sentinel::singleton().m_scratch) + SerialImpl::Sentinel::singleton().m_reduce_end
+           , arg_shared_size )
+  , m_league_rank( arg_league_rank )
+  , m_league_size( arg_league_size )
+{}
+
+} // namespace Impl
+
+void * Serial::scratch_memory_resize( unsigned reduce_size , unsigned shared_size )
+{
+  static Impl::SerialImpl::Sentinel & s = Impl::SerialImpl::Sentinel::singleton();
+
+  reduce_size = Impl::SerialImpl::align( reduce_size );
+  shared_size = Impl::SerialImpl::align( shared_size );
+
+  if ( ( s.m_reduce_end < reduce_size ) ||
+       ( s.m_shared_end < s.m_reduce_end + shared_size ) ) {
+
+    if ( s.m_scratch ) { free( s.m_scratch ); }
+
+    if ( s.m_reduce_end < reduce_size ) s.m_reduce_end = reduce_size ;
+    if ( s.m_shared_end < s.m_reduce_end + shared_size ) s.m_shared_end = s.m_reduce_end + shared_size ;
+
+    s.m_scratch = malloc( s.m_shared_end );
+  }
+
+  return s.m_scratch ;
+}
+
+} // namespace Kokkos
+
+#endif // defined( KOKKOS_HAVE_SERIAL )
+
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_Serial_TaskPolicy.cpp b/lib/kokkos/core/src/impl/Kokkos_Serial_TaskPolicy.cpp
new file mode 100755
index 0000000000..d814a78dfb
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_Serial_TaskPolicy.cpp
@@ -0,0 +1,324 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+// Experimental unified task-data parallel manycore LDRD
+
+#include <impl/Kokkos_Serial_TaskPolicy.hpp>
+
+#if defined( KOKKOS_HAVE_SERIAL )
+#include <stdlib.h>
+#include <stdexcept>
+#include <iostream>
+#include <sstream>
+#include <string>
+
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+typedef TaskMember<  Kokkos::Serial , void , void > Task ;
+
+//----------------------------------------------------------------------------
+
+namespace {
+
+inline
+unsigned padded_sizeof_derived( unsigned sizeof_derived )
+{
+  return sizeof_derived +
+    ( sizeof_derived % sizeof(Task*) ? sizeof(Task*) - sizeof_derived % sizeof(Task*) : 0 );
+}
+
+} // namespace
+
+void Task::deallocate( void * ptr )
+{
+  free( ptr );
+}
+
+void * Task::allocate( const unsigned arg_sizeof_derived
+                     , const unsigned arg_dependence_capacity )
+{
+  return malloc( padded_sizeof_derived( arg_sizeof_derived ) + arg_dependence_capacity * sizeof(Task*) );
+}
+
+Task::~TaskMember()
+{
+
+}
+
+Task::TaskMember( const Task::function_verify_type   arg_verify
+                , const Task::function_dealloc_type  arg_dealloc
+                , const Task::function_apply_type    arg_apply
+                , const unsigned                     arg_sizeof_derived
+                , const unsigned                     arg_dependence_capacity
+                )
+  : m_dealloc( arg_dealloc )
+  , m_verify(  arg_verify )
+  , m_apply(   arg_apply )
+  , m_dep( (Task **)( ((unsigned char *) this) + padded_sizeof_derived( arg_sizeof_derived ) ) )
+  , m_wait( 0 )
+  , m_next( 0 )
+  , m_dep_capacity( arg_dependence_capacity )
+  , m_dep_size( 0 )
+  , m_ref_count( 0 )
+  , m_state( TASK_STATE_CONSTRUCTING )
+{
+  for ( unsigned i = 0 ; i < arg_dependence_capacity ; ++i ) m_dep[i] = 0 ;
+}
+
+Task::TaskMember( const Task::function_dealloc_type  arg_dealloc
+                , const Task::function_apply_type    arg_apply
+                , const unsigned                     arg_sizeof_derived
+                , const unsigned                     arg_dependence_capacity
+                )
+  : m_dealloc( arg_dealloc )
+  , m_verify(  & Task::verify_type<void> )
+  , m_apply(   arg_apply )
+  , m_dep( (Task **)( ((unsigned char *) this) + padded_sizeof_derived( arg_sizeof_derived ) ) )
+  , m_wait( 0 )
+  , m_next( 0 )
+  , m_dep_capacity( arg_dependence_capacity )
+  , m_dep_size( 0 )
+  , m_ref_count( 0 )
+  , m_state( TASK_STATE_CONSTRUCTING )
+{
+  for ( unsigned i = 0 ; i < arg_dependence_capacity ; ++i ) m_dep[i] = 0 ;
+}
+
+//----------------------------------------------------------------------------
+
+void Task::throw_error_add_dependence() const
+{
+  std::cerr << "TaskMember< Serial >::add_dependence ERROR"
+            << " state(" << m_state << ")"
+            << " dep_size(" << m_dep_size << ")"
+            << std::endl ;
+  throw std::runtime_error("TaskMember< Serial >::add_dependence ERROR");
+}
+
+void Task::throw_error_verify_type()
+{
+  throw std::runtime_error("TaskMember< Serial >::verify_type ERROR");
+}
+
+//----------------------------------------------------------------------------
+
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+
+void Task::assign( Task ** const lhs , Task * rhs , const bool no_throw )
+{
+  static const char msg_error_header[]      = "Kokkos::Impl::TaskManager<Kokkos::Serial>::assign ERROR" ;
+  static const char msg_error_count[]       = ": negative reference count" ;
+  static const char msg_error_complete[]    = ": destroy task that is not complete" ;
+  static const char msg_error_dependences[] = ": destroy task that has dependences" ;
+  static const char msg_error_exception[]   = ": caught internal exception" ;
+
+  const char * msg_error = 0 ;
+
+  try {
+
+    if ( *lhs ) {
+
+      const int count = --((**lhs).m_ref_count);
+
+      if ( 0 == count ) {
+
+        // Reference count at zero, delete it
+
+        // Should only be deallocating a completed task
+        if ( (**lhs).m_state == Kokkos::TASK_STATE_COMPLETE ) {
+
+          // A completed task should not have dependences...
+          for ( int i = 0 ; i < (**lhs).m_dep_size && 0 == msg_error ; ++i ) {
+            if ( (**lhs).m_dep[i] ) msg_error = msg_error_dependences ;
+          }
+        }
+        else {
+          msg_error = msg_error_complete ;
+        }
+
+        if ( 0 == msg_error ) {
+          // Get deletion function and apply it
+          const Task::function_dealloc_type d = (**lhs).m_dealloc ;
+
+          (*d)( *lhs );
+        }
+      }
+      else if ( count <= 0 ) {
+        msg_error = msg_error_count ;
+      }
+    }
+
+    if ( 0 == msg_error && rhs ) { ++( rhs->m_ref_count ); }
+
+    *lhs = rhs ;
+  }
+  catch( ... ) {
+    if ( 0 == msg_error ) msg_error = msg_error_exception ;
+  }
+
+  if ( 0 != msg_error ) {
+    if ( no_throw ) {
+      std::cerr << msg_error_header << msg_error << std::endl ;
+      std::cerr.flush();
+    }
+    else {
+      std::string msg(msg_error_header);
+      msg.append(msg_error);
+      throw std::runtime_error( msg );
+    }
+  }
+}
+#endif
+
+namespace {
+
+Task * s_ready = 0 ;
+Task * s_denied = reinterpret_cast<Task*>( ~((unsigned long)0) );
+
+}
+
+void Task::schedule()
+{
+  // Execute ready tasks in case the task being scheduled
+  // is dependent upon a waiting and ready task.
+
+  Task::execute_ready_tasks();
+
+  // spawning   : Constructing -> Waiting
+  // respawning : Executing    -> Waiting
+  // updating   : Waiting      -> Waiting
+
+  // Must not be in a dependence linked list:  0 == t->m_next
+
+  const bool ok_state = TASK_STATE_COMPLETE != m_state ;
+  const bool ok_list  = 0 == m_next ;
+
+  if ( ok_state && ok_list ) {
+
+    // Will be waiting for execution upon return from this function
+
+    m_state = Kokkos::TASK_STATE_WAITING ;
+
+    // Insert this task into another dependence that is not complete
+
+    int i = 0 ;
+    for ( ; i < m_dep_size ; ++i ) {
+      Task * const y = m_dep[i] ;
+      if ( y && s_denied != ( m_next = y->m_wait ) ) {
+        y->m_wait = this ; // CAS( & y->m_wait , m_next , this );
+        break ;
+      }
+    }
+    if ( i == m_dep_size ) {
+      // All dependences are complete, insert into the ready list
+      m_next  = s_ready ;
+      s_ready = this ; // CAS( & s_ready , m_next = s_ready , this );
+    }
+  }
+  else {
+    throw std::runtime_error(std::string("Kokkos::Impl::Task spawn or respawn state error"));
+  }
+}
+
+void Task::execute_ready_tasks()
+{
+  while ( s_ready ) {
+
+    // Remove this task from the ready list
+
+    // Task * task ;
+    // while ( ! CAS( & s_ready , task = s_ready , s_ready->m_next ) );
+
+    Task * const task = s_ready ;
+    s_ready = task->m_next ;
+
+    task->m_next = 0 ;
+
+    // precondition: task->m_state = TASK_STATE_WAITING
+    // precondition: task->m_dep[i]->m_state == TASK_STATE_COMPLETE  for all i
+    // precondition: does not exist T such that T->m_wait = task
+    // precondition: does not exist T such that T->m_next = task
+
+    task->m_state = Kokkos::TASK_STATE_EXECUTING ;
+
+    (*task->m_apply)( task );
+
+    if ( task->m_state == Kokkos::TASK_STATE_EXECUTING ) {
+      // task did not respawn itself
+      task->m_state = Kokkos::TASK_STATE_COMPLETE ;
+
+      // release dependences:
+      for ( int i = 0 ; i < task->m_dep_size ; ++i ) {
+        assign( task->m_dep + i , 0 );
+      }
+
+      // Stop other tasks from adding themselves to 'task->m_wait' ;
+
+      Task * x ;
+      // CAS( & task->m_wait , x = task->m_wait , s_denied );
+      x = task->m_wait ; task->m_wait = s_denied ;
+
+      // update tasks waiting on this task
+      while ( x ) {
+        Task * const next = x->m_next ;
+
+        x->m_next = 0 ;
+
+        x->schedule(); // could happen concurrently
+
+        x = next ;
+      }
+    }
+  }
+}
+
+void Task::wait( const Future< void , Kokkos::Serial > & )
+{ execute_ready_tasks(); }
+
+} // namespace Impl
+} // namespace Kokkos
+
+#endif // defined( KOKKOS_HAVE_SERIAL )
diff --git a/lib/kokkos/core/src/impl/Kokkos_Serial_TaskPolicy.hpp b/lib/kokkos/core/src/impl/Kokkos_Serial_TaskPolicy.hpp
new file mode 100755
index 0000000000..bdd9fd03f7
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_Serial_TaskPolicy.hpp
@@ -0,0 +1,763 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+// Experimental unified task-data parallel manycore LDRD
+
+#ifndef KOKKOS_SERIAL_TASKPOLICY_HPP
+#define KOKKOS_SERIAL_TASKPOLICY_HPP
+
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_HAVE_SERIAL )
+
+#include <string>
+#include <typeinfo>
+#include <stdexcept>
+
+#include <Kokkos_Serial.hpp>
+#include <Kokkos_TaskPolicy.hpp>
+#include <Kokkos_View.hpp>
+
+#include <impl/Kokkos_FunctorAdapter.hpp>
+
+//----------------------------------------------------------------------------
+/*  Inheritance structure to allow static_cast from the task root type
+ *  and a task's FunctorType.
+ *
+ *    task_root_type == TaskMember< Space , void , void >
+ *
+ *    TaskMember< PolicyType , ResultType , FunctorType >
+ *      : TaskMember< PolicyType::Space , ResultType , FunctorType >
+ *      { ... };
+ *
+ *    TaskMember< Space , ResultType , FunctorType >
+ *      : TaskMember< Space , ResultType , void >
+ *      , FunctorType
+ *      { ... };
+ *
+ *  when ResultType != void
+ *
+ *    TaskMember< Space , ResultType , void >
+ *      : TaskMember< Space , void , void >
+ *      { ... };
+ *
+ */
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+/** \brief  Base class for all tasks in the Serial execution space */
+template<>
+class TaskMember< Kokkos::Serial , void , void >
+{
+public:
+
+  typedef void         (* function_apply_type)  ( TaskMember * );
+  typedef void         (* function_dealloc_type)( TaskMember * );
+  typedef TaskMember * (* function_verify_type) ( TaskMember * );
+
+private:
+
+  const function_dealloc_type  m_dealloc ; ///< Deallocation
+  const function_verify_type   m_verify ;  ///< Result type verification
+  const function_apply_type    m_apply ;   ///< Apply function
+  TaskMember ** const          m_dep ;     ///< Dependences
+  TaskMember *                 m_wait ;    ///< Linked list of tasks waiting on this task
+  TaskMember *                 m_next ;    ///< Linked list of tasks waiting on a different task
+  const int                    m_dep_capacity ; ///< Capacity of dependences
+  int                          m_dep_size ;     ///< Actual count of dependences
+  int                          m_ref_count ;    ///< Reference count
+  int                          m_state ;        ///< State of the task
+
+  // size = 6 Pointers + 4 ints
+
+  TaskMember() /* = delete */ ;
+  TaskMember( const TaskMember & ) /* = delete */ ;
+  TaskMember & operator = ( const TaskMember & ) /* = delete */ ;
+
+  static void * allocate( const unsigned arg_sizeof_derived , const unsigned arg_dependence_capacity );
+  static void   deallocate( void * );
+
+  void throw_error_add_dependence() const ;
+  static void throw_error_verify_type();
+
+  template < class DerivedTaskType >
+  static
+  void deallocate( TaskMember * t )
+    {
+      DerivedTaskType * ptr = static_cast< DerivedTaskType * >(t);
+      ptr->~DerivedTaskType();
+      deallocate( (void *) ptr );
+    }
+
+protected :
+
+  ~TaskMember();
+
+  // Used by TaskMember< Serial , ResultType , void >
+  TaskMember( const function_verify_type   arg_verify
+            , const function_dealloc_type  arg_dealloc
+            , const function_apply_type    arg_apply
+            , const unsigned               arg_sizeof_derived
+            , const unsigned               arg_dependence_capacity
+            );
+
+  // Used for TaskMember< Serial , void , void >
+  TaskMember( const function_dealloc_type  arg_dealloc
+            , const function_apply_type    arg_apply
+            , const unsigned               arg_sizeof_derived
+            , const unsigned               arg_dependence_capacity
+            );
+
+public:
+
+  template< typename ResultType >
+  KOKKOS_FUNCTION static
+  TaskMember * verify_type( TaskMember * t )
+    {
+      enum { check_type = ! Impl::is_same< ResultType , void >::value };
+
+      if ( check_type && t != 0 ) {
+
+        // Verify that t->m_verify is this function
+        const function_verify_type self = & TaskMember::template verify_type< ResultType > ;
+
+        if ( t->m_verify != self ) {
+          t = 0 ;
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+          throw_error_verify_type();
+#endif
+        }
+      }
+      return t ;
+    }
+
+  //----------------------------------------
+  /*  Inheritence Requirements on task types:
+   *    typedef  FunctorType::value_type  value_type ;
+   *    class DerivedTaskType
+   *      : public TaskMember< Serial , value_type , FunctorType >
+   *      { ... };
+   *    class TaskMember< Serial , value_type , FunctorType >
+   *      : public TaskMember< Serial , value_type , void >
+   *      , public Functor
+   *      { ... };
+   *  If value_type != void
+   *    class TaskMember< Serial , value_type , void >
+   *      : public TaskMember< Serial , void , void >
+   *
+   *  Allocate space for DerivedTaskType followed by TaskMember*[ dependence_capacity ]
+   *
+   */
+
+  /** \brief  Allocate and construct a single-thread task */
+  template< class DerivedTaskType >
+  static
+  TaskMember * create( const typename DerivedTaskType::functor_type &  arg_functor
+                     , const unsigned                                  arg_dependence_capacity )
+    {
+      typedef typename DerivedTaskType::functor_type  functor_type ;
+      typedef typename functor_type::value_type       value_type ;
+
+      DerivedTaskType * const task =
+        new( allocate( sizeof(DerivedTaskType) , arg_dependence_capacity ) )
+          DerivedTaskType( & TaskMember::template deallocate< DerivedTaskType >
+                         , & TaskMember::template apply_single< functor_type , value_type >
+                         , sizeof(DerivedTaskType)
+                         , arg_dependence_capacity
+                         , arg_functor );
+
+      return static_cast< TaskMember * >( task );
+    }
+
+  /** \brief  Allocate and construct a data parallel task */
+  template< class DerivedTaskType >
+  static
+  TaskMember * create( const typename DerivedTaskType::policy_type &   arg_policy
+                     , const typename DerivedTaskType::functor_type &  arg_functor
+                     , const unsigned                                  arg_dependence_capacity )
+    {
+      DerivedTaskType * const task =
+        new( allocate( sizeof(DerivedTaskType) , arg_dependence_capacity ) )
+          DerivedTaskType( & TaskMember::template deallocate< DerivedTaskType >
+                         , sizeof(DerivedTaskType)
+                         , arg_dependence_capacity
+                         , arg_policy
+                         , arg_functor
+                         );
+
+      return static_cast< TaskMember * >( task );
+    }
+
+  void schedule();
+  static void execute_ready_tasks();
+  static void wait( const Future< void , Kokkos::Serial > & );
+
+  //----------------------------------------
+
+  typedef FutureValueTypeIsVoidError get_result_type ;
+
+  KOKKOS_INLINE_FUNCTION
+  get_result_type get() const { return get_result_type() ; }
+
+  KOKKOS_INLINE_FUNCTION
+  Kokkos::TaskState get_state() const { return Kokkos::TaskState( m_state ); }
+
+  //----------------------------------------
+
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+  static
+  void assign( TaskMember ** const lhs , TaskMember * const rhs , const bool no_throw = false );
+#else
+  KOKKOS_INLINE_FUNCTION static
+  void assign( TaskMember ** const lhs , TaskMember * const rhs , const bool no_throw = false ) {}
+#endif
+
+  KOKKOS_INLINE_FUNCTION
+  TaskMember * get_dependence( int i ) const
+    { return ( Kokkos::TASK_STATE_EXECUTING == m_state && 0 <= i && i < m_dep_size ) ? m_dep[i] : (TaskMember*) 0 ; }
+
+  KOKKOS_INLINE_FUNCTION
+  int get_dependence() const
+    { return m_dep_size ; }
+
+  KOKKOS_INLINE_FUNCTION
+  void clear_dependence()
+    {
+      for ( int i = 0 ; i < m_dep_size ; ++i ) assign( m_dep + i , 0 );
+      m_dep_size = 0 ;
+    }
+
+  KOKKOS_INLINE_FUNCTION
+  void add_dependence( TaskMember * before )
+    {
+      if ( ( Kokkos::TASK_STATE_CONSTRUCTING == m_state ||
+             Kokkos::TASK_STATE_EXECUTING    == m_state ) &&
+           m_dep_size < m_dep_capacity ) {
+        assign( m_dep + m_dep_size , before );
+        ++m_dep_size ;
+      }
+      else {
+        throw_error_add_dependence();
+      }
+    }
+
+  //----------------------------------------
+
+  template< class FunctorType , class ResultType >
+  KOKKOS_INLINE_FUNCTION static
+  void apply_single( typename Impl::enable_if< ! Impl::is_same< ResultType , void >::value , TaskMember * >::type t )
+    {
+      typedef TaskMember< Kokkos::Serial , ResultType , FunctorType > derived_type ;
+
+      // TaskMember< Kokkos::Serial , ResultType , FunctorType >
+      //   : public TaskMember< Kokkos::Serial , ResultType , void >
+      //   , public FunctorType
+      //   { ... };
+
+      derived_type & m = * static_cast< derived_type * >( t );
+
+      Impl::FunctorApply< FunctorType , void , ResultType & >::apply( (FunctorType &) m , & m.m_result );
+    }
+
+  template< class FunctorType , class ResultType >
+  KOKKOS_INLINE_FUNCTION static
+  void apply_single( typename Impl::enable_if< Impl::is_same< ResultType , void >::value , TaskMember * >::type t )
+    {
+      typedef TaskMember< Kokkos::Serial , ResultType , FunctorType > derived_type ;
+
+      // TaskMember< Kokkos::Serial , ResultType , FunctorType >
+      //   : public TaskMember< Kokkos::Serial , ResultType , void >
+      //   , public FunctorType
+      //   { ... };
+
+      derived_type & m = * static_cast< derived_type * >( t );
+
+      Impl::FunctorApply< FunctorType , void , void >::apply( (FunctorType &) m );
+    }
+};
+
+//----------------------------------------------------------------------------
+/** \brief  Base class for tasks with a result value in the Serial execution space.
+ *
+ *  The FunctorType must be void because this class is accessed by the
+ *  Future class for the task and result value.
+ *
+ *  Must be derived from TaskMember<S,void,void> 'root class' so the Future class
+ *  can correctly static_cast from the 'root class' to this class.
+ */
+template < class ResultType >
+class TaskMember< Kokkos::Serial , ResultType , void >
+  : public TaskMember< Kokkos::Serial , void , void >
+{
+public:
+
+  ResultType  m_result ;
+
+  typedef const ResultType & get_result_type ;
+
+  KOKKOS_INLINE_FUNCTION
+  get_result_type get() const { return m_result ; }
+
+protected:
+
+  typedef TaskMember< Kokkos::Serial , void , void >  task_root_type ;
+  typedef task_root_type::function_dealloc_type       function_dealloc_type ;
+  typedef task_root_type::function_apply_type         function_apply_type ;
+
+  inline
+  TaskMember( const function_dealloc_type  arg_dealloc
+            , const function_apply_type    arg_apply
+            , const unsigned               arg_sizeof_derived
+            , const unsigned               arg_dependence_capacity
+            )
+    : task_root_type( & task_root_type::template verify_type< ResultType >
+                    , arg_dealloc
+                    , arg_apply
+                    , arg_sizeof_derived
+                    , arg_dependence_capacity )
+    , m_result()
+    {}
+
+};
+
+template< class ResultType , class FunctorType >
+class TaskMember< Kokkos::Serial , ResultType , FunctorType >
+  : public TaskMember< Kokkos::Serial , ResultType , void >
+  , public FunctorType
+{
+public:
+
+  typedef FunctorType  functor_type ;
+
+  typedef TaskMember< Kokkos::Serial , void , void >        task_root_type ;
+  typedef TaskMember< Kokkos::Serial , ResultType , void >  task_base_type ;
+  typedef task_root_type::function_dealloc_type             function_dealloc_type ;
+  typedef task_root_type::function_apply_type               function_apply_type ;
+
+  inline
+  TaskMember( const function_dealloc_type  arg_dealloc
+            , const function_apply_type    arg_apply
+            , const unsigned               arg_sizeof_derived
+            , const unsigned               arg_dependence_capacity
+            , const functor_type &         arg_functor
+            )
+    : task_base_type( arg_dealloc , arg_apply , arg_sizeof_derived , arg_dependence_capacity )
+    , functor_type( arg_functor )
+    {}
+};
+
+//----------------------------------------------------------------------------
+/** \brief  ForEach task in the Serial execution space
+ *
+ *  Derived from TaskMember< Kokkos::Serial , ResultType , FunctorType >
+ *  so that Functor can be cast to task root type without knowing policy.
+ */
+template< class Arg0 , class Arg1 , class Arg2 , class ResultType , class FunctorType >
+class TaskForEach< Kokkos::RangePolicy< Arg0 , Arg1 , Arg2 , Kokkos::Serial >
+                 , ResultType
+                 , FunctorType >
+  : TaskMember< Kokkos::Serial , ResultType , FunctorType >
+{
+public:
+
+  typedef FunctorType                                              functor_type ;
+  typedef RangePolicy< Arg0 , Arg1 , Arg2 , Kokkos::Serial >       policy_type ;
+
+private:
+
+  friend class Kokkos::TaskPolicy< Kokkos::Serial > ;
+  friend class Kokkos::Impl::TaskMember< Kokkos::Serial , void , void > ;
+
+  typedef TaskMember< Kokkos::Serial , void , void >               task_root_type ;
+  typedef TaskMember< Kokkos::Serial , ResultType , FunctorType >  task_base_type ;
+  typedef task_root_type::function_dealloc_type                    function_dealloc_type ;
+
+  policy_type  m_policy ;
+
+  template< class Tag >
+  inline
+  typename Impl::enable_if< Impl::is_same<Tag,void>::value >::type
+    apply_policy() const
+    {
+      const typename policy_type::member_type e = m_policy.end();
+      for ( typename policy_type::member_type i = m_policy.begin() ; i < e ; ++i ) {
+        functor_type::operator()(i);
+      }
+    }
+
+  template< class Tag >
+  inline
+  typename Impl::enable_if< ! Impl::is_same<Tag,void>::value >::type
+    apply_policy() const
+    {
+      const Tag tag ;
+      const typename policy_type::member_type e = m_policy.end();
+      for ( typename policy_type::member_type i = m_policy.begin() ; i < e ; ++i ) {
+        functor_type::operator()(tag,i);
+      }
+    }
+
+  static
+  void apply_parallel( task_root_type * t )
+    {
+      static_cast<TaskForEach*>(t)->template apply_policy< typename policy_type::work_tag >();
+
+      task_root_type::template apply_single< functor_type , ResultType >( t );
+    }
+
+  TaskForEach( const function_dealloc_type  arg_dealloc
+             , const int                    arg_sizeof_derived
+             , const int                    arg_dependence_capacity
+             , const policy_type &          arg_policy
+             , const functor_type &         arg_functor
+             )
+    : task_base_type( arg_dealloc
+                    , & apply_parallel
+                    , arg_sizeof_derived
+                    , arg_dependence_capacity
+                    , arg_functor )
+    , m_policy( arg_policy )
+    {}
+
+  TaskForEach() /* = delete */ ;
+  TaskForEach( const TaskForEach & ) /* = delete */ ;
+  TaskForEach & operator = ( const TaskForEach & ) /* = delete */ ;
+};
+
+//----------------------------------------------------------------------------
+/** \brief  Reduce task in the Serial execution space
+ *
+ *  Derived from TaskMember< Kokkos::Serial , ResultType , FunctorType >
+ *  so that Functor can be cast to task root type without knowing policy.
+ */
+template< class Arg0 , class Arg1 , class Arg2 , class ResultType , class FunctorType >
+class TaskReduce< Kokkos::RangePolicy< Arg0 , Arg1 , Arg2 , Kokkos::Serial >
+                , ResultType
+                , FunctorType >
+  : TaskMember< Kokkos::Serial , ResultType , FunctorType >
+{
+public:
+
+  typedef FunctorType                                              functor_type ;
+  typedef RangePolicy< Arg0 , Arg1 , Arg2 , Kokkos::Serial >       policy_type ;
+
+private:
+
+  friend class Kokkos::TaskPolicy< Kokkos::Serial > ;
+  friend class Kokkos::Impl::TaskMember< Kokkos::Serial , void , void > ;
+
+  typedef TaskMember< Kokkos::Serial , void , void >               task_root_type ;
+  typedef TaskMember< Kokkos::Serial , ResultType , FunctorType >  task_base_type ;
+  typedef task_root_type::function_dealloc_type                    function_dealloc_type ;
+
+  policy_type  m_policy ;
+
+  template< class Tag >
+  inline
+  void apply_policy( typename Impl::enable_if< Impl::is_same<Tag,void>::value , ResultType & >::type result ) const
+    {
+      Impl::FunctorValueInit< functor_type , Tag >::init( *this , & result );
+      const typename policy_type::member_type e = m_policy.end();
+      for ( typename policy_type::member_type i = m_policy.begin() ; i < e ; ++i ) {
+        functor_type::operator()( i, result );
+      }
+    }
+
+  template< class Tag >
+  inline
+  void apply_policy( typename Impl::enable_if< ! Impl::is_same<Tag,void>::value , ResultType & >::type result ) const
+    {
+      Impl::FunctorValueInit< functor_type , Tag >::init( *this , & result );
+      const Tag tag ;
+      const typename policy_type::member_type e = m_policy.end();
+      for ( typename policy_type::member_type i = m_policy.begin() ; i < e ; ++i ) {
+        functor_type::operator()( tag, i, result );
+      }
+    }
+
+  static
+  void apply_parallel( task_root_type * t )
+    {
+      TaskReduce * const task = static_cast<TaskReduce*>(t);
+
+      task->template apply_policy< typename policy_type::work_tag >( task->task_base_type::m_result );
+
+      task_root_type::template apply_single< functor_type , ResultType >( t );
+    }
+
+  TaskReduce( const function_dealloc_type  arg_dealloc
+            , const int                    arg_sizeof_derived
+            , const int                    arg_dependence_capacity
+            , const policy_type &          arg_policy
+            , const functor_type &         arg_functor
+            )
+    : task_base_type( arg_dealloc
+                    , & apply_parallel
+                    , arg_sizeof_derived
+                    , arg_dependence_capacity
+                    , arg_functor )
+    , m_policy( arg_policy )
+    {}
+
+  TaskReduce() /* = delete */ ;
+  TaskReduce( const TaskReduce & ) /* = delete */ ;
+  TaskReduce & operator = ( const TaskReduce & ) /* = delete */ ;
+};
+
+} /* namespace Impl */
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+template<>
+class TaskPolicy< Kokkos::Serial >
+{
+public:
+
+  typedef Kokkos::Serial execution_space ;
+
+private:
+
+  typedef Impl::TaskMember< execution_space , void , void > task_root_type ;
+
+  TaskPolicy & operator = ( const TaskPolicy & ) /* = delete */ ;
+
+  template< class FunctorType >
+  static inline
+  const task_root_type * get_task_root( const FunctorType * f )
+    {
+      typedef Impl::TaskMember< execution_space , typename FunctorType::value_type , FunctorType > task_type ;
+      return static_cast< const task_root_type * >( static_cast< const task_type * >(f) );
+    }
+
+  template< class FunctorType >
+  static inline
+  task_root_type * get_task_root( FunctorType * f )
+    {
+      typedef Impl::TaskMember< execution_space , typename FunctorType::value_type , FunctorType > task_type ;
+      return static_cast< task_root_type * >( static_cast< task_type * >(f) );
+    }
+
+  const unsigned m_default_dependence_capacity ;
+
+public:
+
+  KOKKOS_INLINE_FUNCTION
+  TaskPolicy() : m_default_dependence_capacity(4) {}
+
+  KOKKOS_INLINE_FUNCTION
+  TaskPolicy( const TaskPolicy & rhs ) : m_default_dependence_capacity( rhs.m_default_dependence_capacity ) {}
+
+  KOKKOS_INLINE_FUNCTION
+  explicit
+  TaskPolicy( const unsigned arg_default_dependence_capacity )
+    : m_default_dependence_capacity( arg_default_dependence_capacity ) {}
+
+  KOKKOS_INLINE_FUNCTION
+  TaskPolicy( const TaskPolicy &
+            , const unsigned arg_default_dependence_capacity )
+    : m_default_dependence_capacity( arg_default_dependence_capacity ) {}
+
+  //----------------------------------------
+
+  template< class ValueType >
+  KOKKOS_INLINE_FUNCTION
+  const Future< ValueType , execution_space > &
+    spawn( const Future< ValueType , execution_space > & f ) const
+      {
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+        f.m_task->schedule();
+#endif
+        return f ;
+      }
+
+  // Create single-thread task
+
+  template< class FunctorType >
+  KOKKOS_INLINE_FUNCTION
+  Future< typename FunctorType::value_type , execution_space >
+  create( const FunctorType & functor
+        , const unsigned dependence_capacity = ~0u ) const
+    {
+      typedef typename FunctorType::value_type value_type ;
+      typedef Impl::TaskMember< execution_space , value_type , FunctorType >  task_type ;
+      return Future< value_type , execution_space >(
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+        task_root_type::create< task_type >(
+          functor , ( ~0u == dependence_capacity ? m_default_dependence_capacity : dependence_capacity ) )
+#endif
+        );
+    }
+
+  // Create parallel foreach task
+
+  template< class PolicyType , class FunctorType >
+  KOKKOS_INLINE_FUNCTION
+  Future< typename FunctorType::value_type , execution_space >
+  create_foreach( const PolicyType  & policy
+                , const FunctorType & functor
+                , const unsigned      dependence_capacity = ~0u ) const
+    {
+      typedef typename FunctorType::value_type value_type ;
+      typedef Impl::TaskForEach< PolicyType , value_type , FunctorType > task_type ;
+      return Future< value_type , execution_space >(
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+        task_root_type::create< task_type >( policy , functor ,
+          ( ~0u == dependence_capacity ? m_default_dependence_capacity : dependence_capacity ) )
+#endif
+       );
+    }
+
+  // Create parallel reduce task
+
+  template< class PolicyType , class FunctorType >
+  KOKKOS_INLINE_FUNCTION
+  Future< typename FunctorType::value_type , execution_space >
+  create_reduce( const PolicyType  & policy
+               , const FunctorType & functor
+               , const unsigned      dependence_capacity = ~0u ) const
+    {
+      typedef typename FunctorType::value_type value_type ;
+      typedef Impl::TaskReduce< PolicyType , value_type , FunctorType > task_type ;
+      return Future< value_type , execution_space >(
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+        task_root_type::create< task_type >( policy , functor ,
+          ( ~0u == dependence_capacity ? m_default_dependence_capacity : dependence_capacity ) )
+#endif
+        );
+    }
+
+  // Add dependence
+  template< class A1 , class A2 , class A3 , class A4 >
+  KOKKOS_INLINE_FUNCTION
+  void add_dependence( const Future<A1,A2> & after
+                     , const Future<A3,A4> & before
+                     , typename Impl::enable_if
+                        < Impl::is_same< typename Future<A1,A2>::execution_space , execution_space >::value
+                          &&
+                          Impl::is_same< typename Future<A3,A4>::execution_space , execution_space >::value
+                        >::type * = 0
+                      ) const
+    {
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+      after.m_task->add_dependence( before.m_task );
+#endif
+    }
+
+  //----------------------------------------
+  // Functions for an executing task functor to query dependences,
+  // set new dependences, and respawn itself.
+
+  template< class FunctorType >
+  KOKKOS_INLINE_FUNCTION
+  Future< void , execution_space >
+  get_dependence( const FunctorType * task_functor , int i ) const
+    {
+      return Future<void,execution_space>(
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+        get_task_root(task_functor)->get_dependence(i)
+#endif
+        );
+    }
+
+  template< class FunctorType >
+  KOKKOS_INLINE_FUNCTION
+  int get_dependence( const FunctorType * task_functor ) const
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+    { return get_task_root(task_functor)->get_dependence(); }
+#else
+    { return 0 ; }
+#endif
+
+  template< class FunctorType >
+  KOKKOS_INLINE_FUNCTION
+  void clear_dependence( FunctorType * task_functor ) const
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+    { get_task_root(task_functor)->clear_dependence(); }
+#else
+    {}
+#endif
+
+  template< class FunctorType , class A3 , class A4 >
+  KOKKOS_INLINE_FUNCTION
+  void add_dependence( FunctorType * task_functor
+                     , const Future<A3,A4> & before
+                     , typename Impl::enable_if
+                        < Impl::is_same< typename Future<A3,A4>::execution_space , execution_space >::value
+                        >::type * = 0
+                      ) const
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+    { get_task_root(task_functor)->add_dependence( before.m_task ); }
+#else
+    {}
+#endif
+
+  template< class FunctorType >
+  KOKKOS_INLINE_FUNCTION
+  void respawn( FunctorType * task_functor ) const
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+    { get_task_root(task_functor)->schedule(); }
+#else
+    {}
+#endif
+};
+
+inline
+void wait( TaskPolicy< Kokkos::Serial > & )
+{ Impl::TaskMember< Kokkos::Serial , void , void >::execute_ready_tasks(); }
+
+inline
+void wait( const Future< void , Kokkos::Serial > & future )
+{ Impl::TaskMember< Kokkos::Serial , void , void >::wait( future ); }
+
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+
+#endif /* defined( KOKKOS_HAVE_SERIAL ) */
+#endif /* #define KOKKOS_SERIAL_TASK_HPP */
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_Shape.cpp b/lib/kokkos/core/src/impl/Kokkos_Shape.cpp
new file mode 100755
index 0000000000..062946b39c
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_Shape.cpp
@@ -0,0 +1,178 @@
+/*
+//@HEADER
+// ************************************************************************
+// 
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov) 
+// 
+// ************************************************************************
+//@HEADER
+*/
+
+
+#include <sstream>
+#include <impl/Kokkos_Error.hpp>
+#include <impl/Kokkos_Shape.hpp>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+void assert_counts_are_equal_throw(
+  const size_t x_count ,
+  const size_t y_count )
+{
+  std::ostringstream msg ;
+
+  msg << "Kokkos::Impl::assert_counts_are_equal_throw( "
+      << x_count << " != " << y_count << " )" ;
+
+  throw_runtime_exception( msg.str() );
+}
+
+void assert_shapes_are_equal_throw(
+  const unsigned x_scalar_size ,
+  const unsigned x_rank ,
+  const size_t   x_N0 , const unsigned x_N1 ,
+  const unsigned x_N2 , const unsigned x_N3 ,
+  const unsigned x_N4 , const unsigned x_N5 ,
+  const unsigned x_N6 , const unsigned x_N7 ,
+
+  const unsigned y_scalar_size ,
+  const unsigned y_rank ,
+  const size_t   y_N0 , const unsigned y_N1 ,
+  const unsigned y_N2 , const unsigned y_N3 ,
+  const unsigned y_N4 , const unsigned y_N5 ,
+  const unsigned y_N6 , const unsigned y_N7 )
+{
+  std::ostringstream msg ;
+
+  msg << "Kokkos::Impl::assert_shape_are_equal_throw( {"
+      << " scalar_size(" << x_scalar_size
+      << ") rank(" << x_rank
+      << ") dimension(" ;
+  if ( 0 < x_rank ) { msg << " " << x_N0 ; }
+  if ( 1 < x_rank ) { msg << " " << x_N1 ; }
+  if ( 2 < x_rank ) { msg << " " << x_N2 ; }
+  if ( 3 < x_rank ) { msg << " " << x_N3 ; }
+  if ( 4 < x_rank ) { msg << " " << x_N4 ; }
+  if ( 5 < x_rank ) { msg << " " << x_N5 ; }
+  if ( 6 < x_rank ) { msg << " " << x_N6 ; }
+  if ( 7 < x_rank ) { msg << " " << x_N7 ; }
+  msg << " ) } != { "
+      << " scalar_size(" << y_scalar_size
+      << ") rank(" << y_rank
+      << ") dimension(" ;
+  if ( 0 < y_rank ) { msg << " " << y_N0 ; }
+  if ( 1 < y_rank ) { msg << " " << y_N1 ; }
+  if ( 2 < y_rank ) { msg << " " << y_N2 ; }
+  if ( 3 < y_rank ) { msg << " " << y_N3 ; }
+  if ( 4 < y_rank ) { msg << " " << y_N4 ; }
+  if ( 5 < y_rank ) { msg << " " << y_N5 ; }
+  if ( 6 < y_rank ) { msg << " " << y_N6 ; }
+  if ( 7 < y_rank ) { msg << " " << y_N7 ; }
+  msg << " ) } )" ;
+
+  throw_runtime_exception( msg.str() );
+}
+
+void AssertShapeBoundsAbort< Kokkos::HostSpace >::apply(
+  const size_t rank ,
+  const size_t n0 , const size_t n1 , 
+  const size_t n2 , const size_t n3 ,
+  const size_t n4 , const size_t n5 ,
+  const size_t n6 , const size_t n7 ,
+
+  const size_t arg_rank ,
+  const size_t i0 , const size_t i1 ,
+  const size_t i2 , const size_t i3 ,
+  const size_t i4 , const size_t i5 ,
+  const size_t i6 , const size_t i7 )
+{
+  std::ostringstream msg ;
+  msg << "Kokkos::Impl::AssertShapeBoundsAbort( shape = {" ;
+  if ( 0 < rank ) { msg << " " << n0 ; }
+  if ( 1 < rank ) { msg << " " << n1 ; }
+  if ( 2 < rank ) { msg << " " << n2 ; }
+  if ( 3 < rank ) { msg << " " << n3 ; }
+  if ( 4 < rank ) { msg << " " << n4 ; }
+  if ( 5 < rank ) { msg << " " << n5 ; }
+  if ( 6 < rank ) { msg << " " << n6 ; }
+  if ( 7 < rank ) { msg << " " << n7 ; }
+  msg << " } index = {" ;
+  if ( 0 < arg_rank ) { msg << " " << i0 ; }
+  if ( 1 < arg_rank ) { msg << " " << i1 ; }
+  if ( 2 < arg_rank ) { msg << " " << i2 ; }
+  if ( 3 < arg_rank ) { msg << " " << i3 ; }
+  if ( 4 < arg_rank ) { msg << " " << i4 ; }
+  if ( 5 < arg_rank ) { msg << " " << i5 ; }
+  if ( 6 < arg_rank ) { msg << " " << i6 ; }
+  if ( 7 < arg_rank ) { msg << " " << i7 ; }
+  msg << " } )" ;
+
+  throw_runtime_exception( msg.str() );
+}
+
+void assert_shape_effective_rank1_at_leastN_throw(
+  const size_t x_rank , const size_t x_N0 ,
+  const size_t x_N1 ,   const size_t x_N2 ,
+  const size_t x_N3 ,   const size_t x_N4 ,
+  const size_t x_N5 ,   const size_t x_N6 ,
+  const size_t x_N7 ,
+  const size_t N0 )
+{
+  std::ostringstream msg ;
+
+  msg << "Kokkos::Impl::assert_shape_effective_rank1_at_leastN_throw( shape = {" ;
+  if ( 0 < x_rank ) { msg << " " << x_N0 ; }
+  if ( 1 < x_rank ) { msg << " " << x_N1 ; }
+  if ( 2 < x_rank ) { msg << " " << x_N2 ; }
+  if ( 3 < x_rank ) { msg << " " << x_N3 ; }
+  if ( 4 < x_rank ) { msg << " " << x_N4 ; }
+  if ( 5 < x_rank ) { msg << " " << x_N5 ; }
+  if ( 6 < x_rank ) { msg << " " << x_N6 ; }
+  if ( 7 < x_rank ) { msg << " " << x_N7 ; }
+  msg << " } N = " << N0 << " )" ;
+
+  throw_runtime_exception( msg.str() );
+}
+
+
+
+}
+}
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_Shape.hpp b/lib/kokkos/core/src/impl/Kokkos_Shape.hpp
new file mode 100755
index 0000000000..73be5717ae
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_Shape.hpp
@@ -0,0 +1,917 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_SHAPE_HPP
+#define KOKKOS_SHAPE_HPP
+
+#include <typeinfo>
+#include <utility>
+#include <Kokkos_Core_fwd.hpp>
+#include <impl/Kokkos_Traits.hpp>
+#include <impl/Kokkos_StaticAssert.hpp>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+//----------------------------------------------------------------------------
+/** \brief  The shape of a Kokkos with dynamic and static dimensions.
+ *          Dynamic dimensions are member values and static dimensions are
+ *          'static const' values.
+ *
+ *  The upper bound on the array rank is eight.
+ */
+template< unsigned ScalarSize ,
+          unsigned Rank ,
+          unsigned s0  = 1 ,
+          unsigned s1  = 1 ,
+          unsigned s2  = 1 ,
+          unsigned s3  = 1 ,
+          unsigned s4  = 1 ,
+          unsigned s5  = 1 ,
+          unsigned s6  = 1 ,
+          unsigned s7  = 1 >
+struct Shape ;
+
+//----------------------------------------------------------------------------
+/** \brief  Shape equality if the value type, layout, and dimensions
+ *          are equal.
+ */
+template< unsigned xSize , unsigned xRank ,
+          unsigned xN0 , unsigned xN1 , unsigned xN2 , unsigned xN3 ,
+          unsigned xN4 , unsigned xN5 , unsigned xN6 , unsigned xN7 ,
+
+          unsigned ySize , unsigned yRank ,
+          unsigned yN0 , unsigned yN1 , unsigned yN2 , unsigned yN3 ,
+          unsigned yN4 , unsigned yN5 , unsigned yN6 , unsigned yN7 >
+KOKKOS_INLINE_FUNCTION
+bool operator == ( const Shape<xSize,xRank,xN0,xN1,xN2,xN3,xN4,xN5,xN6,xN7> & x ,
+                   const Shape<ySize,yRank,yN0,yN1,yN2,yN3,yN4,yN5,yN6,yN7> & y )
+{
+  enum { same_size = xSize == ySize };
+  enum { same_rank = xRank == yRank };
+
+  return same_size && same_rank &&
+         size_t( x.N0 )   == size_t( y.N0 ) &&
+         unsigned( x.N1 ) == unsigned( y.N1 ) &&
+         unsigned( x.N2 ) == unsigned( y.N2 ) &&
+         unsigned( x.N3 ) == unsigned( y.N3 ) &&
+         unsigned( x.N4 ) == unsigned( y.N4 ) &&
+         unsigned( x.N5 ) == unsigned( y.N5 ) &&
+         unsigned( x.N6 ) == unsigned( y.N6 ) &&
+         unsigned( x.N7 ) == unsigned( y.N7 ) ;
+}
+
+template< unsigned xSize , unsigned xRank ,
+          unsigned xN0 , unsigned xN1 , unsigned xN2 , unsigned xN3 ,
+          unsigned xN4 , unsigned xN5 , unsigned xN6 , unsigned xN7 ,
+
+          unsigned ySize ,unsigned yRank ,
+          unsigned yN0 , unsigned yN1 , unsigned yN2 , unsigned yN3 ,
+          unsigned yN4 , unsigned yN5 , unsigned yN6 , unsigned yN7 >
+KOKKOS_INLINE_FUNCTION
+bool operator != ( const Shape<xSize,xRank,xN0,xN1,xN2,xN3,xN4,xN5,xN6,xN7> & x ,
+                   const Shape<ySize,yRank,yN0,yN1,yN2,yN3,yN4,yN5,yN6,yN7> & y )
+{ return ! operator == ( x , y ); }
+
+//----------------------------------------------------------------------------
+
+void assert_counts_are_equal_throw(
+  const size_t x_count ,
+  const size_t y_count );
+
+inline
+void assert_counts_are_equal(
+  const size_t x_count ,
+  const size_t y_count )
+{
+  if ( x_count != y_count ) {
+    assert_counts_are_equal_throw( x_count , y_count );
+  }
+}
+
+void assert_shapes_are_equal_throw(
+  const unsigned x_scalar_size ,
+  const unsigned x_rank ,
+  const size_t   x_N0 , const unsigned x_N1 ,
+  const unsigned x_N2 , const unsigned x_N3 ,
+  const unsigned x_N4 , const unsigned x_N5 ,
+  const unsigned x_N6 , const unsigned x_N7 ,
+
+  const unsigned y_scalar_size ,
+  const unsigned y_rank ,
+  const size_t   y_N0 , const unsigned y_N1 ,
+  const unsigned y_N2 , const unsigned y_N3 ,
+  const unsigned y_N4 , const unsigned y_N5 ,
+  const unsigned y_N6 , const unsigned y_N7 );
+
+template< unsigned xSize , unsigned xRank ,
+          unsigned xN0 , unsigned xN1 , unsigned xN2 , unsigned xN3 ,
+          unsigned xN4 , unsigned xN5 , unsigned xN6 , unsigned xN7 ,
+
+          unsigned ySize , unsigned yRank ,
+          unsigned yN0 , unsigned yN1 , unsigned yN2 , unsigned yN3 ,
+          unsigned yN4 , unsigned yN5 , unsigned yN6 , unsigned yN7 >
+inline
+void assert_shapes_are_equal(
+  const Shape<xSize,xRank,xN0,xN1,xN2,xN3,xN4,xN5,xN6,xN7> & x ,
+  const Shape<ySize,yRank,yN0,yN1,yN2,yN3,yN4,yN5,yN6,yN7> & y )
+{
+  typedef Shape<xSize,xRank,xN0,xN1,xN2,xN3,xN4,xN5,xN6,xN7> x_type ;
+  typedef Shape<ySize,yRank,yN0,yN1,yN2,yN3,yN4,yN5,yN6,yN7> y_type ;
+
+  if ( x != y ) {
+    assert_shapes_are_equal_throw(
+      x_type::scalar_size, x_type::rank, x.N0, x.N1, x.N2, x.N3, x.N4, x.N5, x.N6, x.N7,
+      y_type::scalar_size, y_type::rank, y.N0, y.N1, y.N2, y.N3, y.N4, y.N5, y.N6, y.N7 );
+  }
+}
+
+template< unsigned xSize , unsigned xRank ,
+          unsigned xN0 , unsigned xN1 , unsigned xN2 , unsigned xN3 ,
+          unsigned xN4 , unsigned xN5 , unsigned xN6 , unsigned xN7 ,
+
+          unsigned ySize , unsigned yRank ,
+          unsigned yN0 , unsigned yN1 , unsigned yN2 , unsigned yN3 ,
+          unsigned yN4 , unsigned yN5 , unsigned yN6 , unsigned yN7 >
+void assert_shapes_equal_dimension(
+  const Shape<xSize,xRank,xN0,xN1,xN2,xN3,xN4,xN5,xN6,xN7> & x ,
+  const Shape<ySize,yRank,yN0,yN1,yN2,yN3,yN4,yN5,yN6,yN7> & y )
+{
+  typedef Shape<xSize,xRank,xN0,xN1,xN2,xN3,xN4,xN5,xN6,xN7> x_type ;
+  typedef Shape<ySize,yRank,yN0,yN1,yN2,yN3,yN4,yN5,yN6,yN7> y_type ;
+
+  // Omit comparison of scalar_size.
+  if ( unsigned( x.rank ) != unsigned( y.rank ) ||
+       size_t( x.N0 )   != size_t( y.N0 ) || 
+       unsigned( x.N1 ) != unsigned( y.N1 ) || 
+       unsigned( x.N2 ) != unsigned( y.N2 ) || 
+       unsigned( x.N3 ) != unsigned( y.N3 ) ||
+       unsigned( x.N4 ) != unsigned( y.N4 ) || 
+       unsigned( x.N5 ) != unsigned( y.N5 ) || 
+       unsigned( x.N6 ) != unsigned( y.N6 ) || 
+       unsigned( x.N7 ) != unsigned( y.N7 ) ) {
+    assert_shapes_are_equal_throw(
+      x_type::scalar_size, x_type::rank, x.N0, x.N1, x.N2, x.N3, x.N4, x.N5, x.N6, x.N7,
+      y_type::scalar_size, y_type::rank, y.N0, y.N1, y.N2, y.N3, y.N4, y.N5, y.N6, y.N7 );
+  }
+}
+
+//----------------------------------------------------------------------------
+
+template< class ShapeType > struct assert_shape_is_rank_zero ;
+template< class ShapeType > struct assert_shape_is_rank_one ;
+
+template< unsigned Size >
+struct assert_shape_is_rank_zero< Shape<Size,0> >
+  : public true_type {};
+
+template< unsigned Size , unsigned s0 >
+struct assert_shape_is_rank_one< Shape<Size,1,s0> >
+  : public true_type {};
+
+//----------------------------------------------------------------------------
+
+/** \brief  Array bounds assertion templated on the execution space
+ *          to allow device-specific abort code.
+ */
+template< class Space >
+struct AssertShapeBoundsAbort ;
+
+template<>
+struct AssertShapeBoundsAbort< Kokkos::HostSpace >
+{
+  static void apply( const size_t rank ,
+                     const size_t n0 , const size_t n1 ,
+                     const size_t n2 , const size_t n3 ,
+                     const size_t n4 , const size_t n5 ,
+                     const size_t n6 , const size_t n7 ,
+                     const size_t arg_rank ,
+                     const size_t i0 , const size_t i1 ,
+                     const size_t i2 , const size_t i3 ,
+                     const size_t i4 , const size_t i5 ,
+                     const size_t i6 , const size_t i7 );
+};
+
+template< class ExecutionSpace >
+struct AssertShapeBoundsAbort
+{
+  KOKKOS_INLINE_FUNCTION
+  static void apply( const size_t rank ,
+                     const size_t n0 , const size_t n1 ,
+                     const size_t n2 , const size_t n3 ,
+                     const size_t n4 , const size_t n5 ,
+                     const size_t n6 , const size_t n7 ,
+                     const size_t arg_rank ,
+                     const size_t i0 , const size_t i1 ,
+                     const size_t i2 , const size_t i3 ,
+                     const size_t i4 , const size_t i5 ,
+                     const size_t i6 , const size_t i7 )
+    {
+      AssertShapeBoundsAbort< Kokkos::HostSpace >
+        ::apply( rank ,    n0 , n1 , n2 , n3 , n4 , n5 , n6 , n7 ,
+                 arg_rank, i0 , i1 , i2 , i3 , i4 , i5 , i6 , i7 );
+    }
+};
+
+template< class ShapeType >
+KOKKOS_INLINE_FUNCTION
+void assert_shape_bounds( const ShapeType & shape ,
+                          const size_t arg_rank ,
+                          const size_t i0 ,
+                          const size_t i1 = 0 ,
+                          const size_t i2 = 0 ,
+                          const size_t i3 = 0 ,
+                          const size_t i4 = 0 ,
+                          const size_t i5 = 0 ,
+                          const size_t i6 = 0 ,
+                          const size_t i7 = 0 )
+{
+  // Must supply at least as many indices as ranks.
+  // Every index must be within bounds.
+  const bool ok = ShapeType::rank <= arg_rank &&
+                  i0 < shape.N0 && 
+                  i1 < shape.N1 &&
+                  i2 < shape.N2 &&
+                  i3 < shape.N3 &&
+                  i4 < shape.N4 &&
+                  i5 < shape.N5 &&
+                  i6 < shape.N6 &&
+                  i7 < shape.N7 ;
+
+  if ( ! ok ) {
+    AssertShapeBoundsAbort< Kokkos::Impl::ActiveExecutionMemorySpace >
+      ::apply( ShapeType::rank ,
+               shape.N0 , shape.N1 , shape.N2 , shape.N3 ,
+               shape.N4 , shape.N5 , shape.N6 , shape.N7 ,
+               arg_rank , i0 , i1 , i2 , i3 , i4 , i5 , i6 , i7 );
+  }
+}
+
+#if defined( KOKKOS_EXPRESSION_CHECK )
+#define KOKKOS_ASSERT_SHAPE_BOUNDS_1( S , I0 ) assert_shape_bounds(S,1,I0);
+#define KOKKOS_ASSERT_SHAPE_BOUNDS_2( S , I0 , I1 ) assert_shape_bounds(S,2,I0,I1);
+#define KOKKOS_ASSERT_SHAPE_BOUNDS_3( S , I0 , I1 , I2 ) assert_shape_bounds(S,3,I0,I1,I2);
+#define KOKKOS_ASSERT_SHAPE_BOUNDS_4( S , I0 , I1 , I2 , I3 ) assert_shape_bounds(S,4,I0,I1,I2,I3);
+#define KOKKOS_ASSERT_SHAPE_BOUNDS_5( S , I0 , I1 , I2 , I3 , I4 ) assert_shape_bounds(S,5,I0,I1,I2,I3,I4);
+#define KOKKOS_ASSERT_SHAPE_BOUNDS_6( S , I0 , I1 , I2 , I3 , I4 , I5 ) assert_shape_bounds(S,6,I0,I1,I2,I3,I4,I5);
+#define KOKKOS_ASSERT_SHAPE_BOUNDS_7( S , I0 , I1 , I2 , I3 , I4 , I5 , I6 ) assert_shape_bounds(S,7,I0,I1,I2,I3,I4,I5,I6);
+#define KOKKOS_ASSERT_SHAPE_BOUNDS_8( S , I0 , I1 , I2 , I3 , I4 , I5 , I6 , I7 ) assert_shape_bounds(S,8,I0,I1,I2,I3,I4,I5,I6,I7);
+#else
+#define KOKKOS_ASSERT_SHAPE_BOUNDS_1( S , I0 ) /* */
+#define KOKKOS_ASSERT_SHAPE_BOUNDS_2( S , I0 , I1 ) /* */
+#define KOKKOS_ASSERT_SHAPE_BOUNDS_3( S , I0 , I1 , I2 ) /* */
+#define KOKKOS_ASSERT_SHAPE_BOUNDS_4( S , I0 , I1 , I2 , I3 ) /* */
+#define KOKKOS_ASSERT_SHAPE_BOUNDS_5( S , I0 , I1 , I2 , I3 , I4 ) /* */
+#define KOKKOS_ASSERT_SHAPE_BOUNDS_6( S , I0 , I1 , I2 , I3 , I4 , I5 ) /* */
+#define KOKKOS_ASSERT_SHAPE_BOUNDS_7( S , I0 , I1 , I2 , I3 , I4 , I5 , I6 ) /* */
+#define KOKKOS_ASSERT_SHAPE_BOUNDS_8( S , I0 , I1 , I2 , I3 , I4 , I5 , I6 , I7 ) /* */
+#endif
+
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+// Specialization and optimization for the Rank 0 shape.
+
+template < unsigned ScalarSize >
+struct Shape< ScalarSize , 0, 1,1,1,1, 1,1,1,1 >
+{
+  enum { scalar_size   = ScalarSize };
+  enum { rank_dynamic = 0 };
+  enum { rank         = 0 };
+
+  enum { N0 = 1 };
+  enum { N1 = 1 };
+  enum { N2 = 1 };
+  enum { N3 = 1 };
+  enum { N4 = 1 };
+  enum { N5 = 1 };
+  enum { N6 = 1 };
+  enum { N7 = 1 };
+
+  KOKKOS_INLINE_FUNCTION
+  static
+  void assign( Shape & ,
+               unsigned = 0 , unsigned = 0 , unsigned = 0 , unsigned = 0 ,
+               unsigned = 0 , unsigned = 0 , unsigned = 0 , unsigned = 0 )
+  {}
+};
+
+//----------------------------------------------------------------------------
+
+template< unsigned R > struct assign_shape_dimension ;
+
+#define KOKKOS_ASSIGN_SHAPE_DIMENSION( R ) \
+template<> \
+struct assign_shape_dimension< R > \
+{ \
+  template< class ShapeType > \
+  KOKKOS_INLINE_FUNCTION \
+  assign_shape_dimension( ShapeType & shape \
+                        , typename Impl::enable_if<( R < ShapeType::rank_dynamic ), size_t >::type n \
+                        ) { shape.N ## R = n ; } \
+};
+
+KOKKOS_ASSIGN_SHAPE_DIMENSION(0)
+KOKKOS_ASSIGN_SHAPE_DIMENSION(1)
+KOKKOS_ASSIGN_SHAPE_DIMENSION(2)
+KOKKOS_ASSIGN_SHAPE_DIMENSION(3)
+KOKKOS_ASSIGN_SHAPE_DIMENSION(4)
+KOKKOS_ASSIGN_SHAPE_DIMENSION(5)
+KOKKOS_ASSIGN_SHAPE_DIMENSION(6)
+KOKKOS_ASSIGN_SHAPE_DIMENSION(7)
+
+#undef KOKKOS_ASSIGN_SHAPE_DIMENSION
+
+//----------------------------------------------------------------------------
+// All-static dimension array
+
+template < unsigned ScalarSize ,
+           unsigned Rank ,
+           unsigned s0 ,
+           unsigned s1 ,
+           unsigned s2 ,
+           unsigned s3 ,
+           unsigned s4 ,
+           unsigned s5 ,
+           unsigned s6 ,
+           unsigned s7 >
+struct Shape {
+
+  enum { scalar_size   = ScalarSize };
+  enum { rank_dynamic = 0 };
+  enum { rank         = Rank };
+
+  enum { N0 = s0 };
+  enum { N1 = s1 };
+  enum { N2 = s2 };
+  enum { N3 = s3 };
+  enum { N4 = s4 };
+  enum { N5 = s5 };
+  enum { N6 = s6 };
+  enum { N7 = s7 };
+
+  KOKKOS_INLINE_FUNCTION
+  static
+  void assign( Shape & ,
+               unsigned = 0 , unsigned = 0 , unsigned = 0 , unsigned = 0 ,
+               unsigned = 0 , unsigned = 0 , unsigned = 0 , unsigned = 0 )
+  {}
+};
+
+// 1 == dynamic_rank <= rank <= 8
+template < unsigned ScalarSize ,
+           unsigned Rank ,
+           unsigned s1 ,
+           unsigned s2 ,
+           unsigned s3 ,
+           unsigned s4 ,
+           unsigned s5 ,
+           unsigned s6 ,
+           unsigned s7 >
+struct Shape< ScalarSize , Rank , 0,s1,s2,s3, s4,s5,s6,s7 >
+{
+  enum { scalar_size   = ScalarSize };
+  enum { rank_dynamic = 1 };
+  enum { rank         = Rank };
+
+  size_t N0 ; // For 1 == dynamic_rank allow  N0 > 2^32
+
+  enum { N1 = s1 };
+  enum { N2 = s2 };
+  enum { N3 = s3 };
+  enum { N4 = s4 };
+  enum { N5 = s5 };
+  enum { N6 = s6 };
+  enum { N7 = s7 };
+
+  KOKKOS_INLINE_FUNCTION
+  static
+  void assign( Shape & s ,
+               size_t n0 , unsigned = 0 , unsigned = 0 , unsigned = 0 ,
+               unsigned = 0 , unsigned = 0 , unsigned = 0 , unsigned = 0 )
+  { s.N0 = n0 ; }
+};
+
+// 2 == dynamic_rank <= rank <= 8
+template < unsigned ScalarSize , unsigned Rank ,
+           unsigned s2 ,
+           unsigned s3 ,
+           unsigned s4 ,
+           unsigned s5 ,
+           unsigned s6 ,
+           unsigned s7 >
+struct Shape< ScalarSize , Rank , 0,0,s2,s3, s4,s5,s6,s7 >
+{
+  enum { scalar_size   = ScalarSize };
+  enum { rank_dynamic = 2 };
+  enum { rank         = Rank };
+
+  unsigned N0 ;
+  unsigned N1 ;
+
+  enum { N2 = s2 };
+  enum { N3 = s3 };
+  enum { N4 = s4 };
+  enum { N5 = s5 };
+  enum { N6 = s6 };
+  enum { N7 = s7 };
+
+  KOKKOS_INLINE_FUNCTION
+  static
+  void assign( Shape & s ,
+               unsigned n0 , unsigned n1 , unsigned = 0 , unsigned = 0 ,
+               unsigned = 0 , unsigned = 0 , unsigned = 0 , unsigned = 0 )
+  { s.N0 = n0 ; s.N1 = n1 ; }
+};
+
+// 3 == dynamic_rank <= rank <= 8
+template < unsigned Rank , unsigned ScalarSize ,
+           unsigned s3 ,
+           unsigned s4 ,
+           unsigned s5 ,
+           unsigned s6 ,
+           unsigned s7 >
+struct Shape< ScalarSize , Rank , 0,0,0,s3, s4,s5,s6,s7>
+{
+  enum { scalar_size   = ScalarSize };
+  enum { rank_dynamic = 3 };
+  enum { rank         = Rank };
+
+  unsigned N0 ;
+  unsigned N1 ;
+  unsigned N2 ;
+
+  enum { N3 = s3 };
+  enum { N4 = s4 };
+  enum { N5 = s5 };
+  enum { N6 = s6 };
+  enum { N7 = s7 };
+
+  KOKKOS_INLINE_FUNCTION
+  static
+  void assign( Shape & s ,
+               unsigned n0 , unsigned n1 , unsigned n2 , unsigned = 0 ,
+               unsigned = 0 , unsigned = 0 , unsigned = 0 , unsigned = 0 )
+  { s.N0 = n0 ; s.N1 = n1 ; s.N2 = n2 ; }
+};
+
+// 4 == dynamic_rank <= rank <= 8
+template < unsigned ScalarSize , unsigned Rank ,
+           unsigned s4 ,
+           unsigned s5 ,
+           unsigned s6 ,
+           unsigned s7 >
+struct Shape< ScalarSize , Rank, 0,0,0,0, s4,s5,s6,s7 >
+{
+  enum { scalar_size   = ScalarSize };
+  enum { rank_dynamic = 4 };
+  enum { rank         = Rank };
+
+  unsigned N0 ;
+  unsigned N1 ;
+  unsigned N2 ;
+  unsigned N3 ;
+
+  enum { N4 = s4 };
+  enum { N5 = s5 };
+  enum { N6 = s6 };
+  enum { N7 = s7 };
+
+  KOKKOS_INLINE_FUNCTION
+  static
+  void assign( Shape & s ,
+               unsigned n0 , unsigned n1 , unsigned n2 , unsigned n3 ,
+               unsigned = 0 , unsigned = 0 , unsigned = 0 , unsigned = 0 )
+  { s.N0 = n0 ; s.N1 = n1 ; s.N2 = n2 ; s.N3 = n3 ; }
+};
+
+// 5 == dynamic_rank <= rank <= 8
+template < unsigned ScalarSize , unsigned Rank ,
+           unsigned s5 ,
+           unsigned s6 ,
+           unsigned s7 >
+struct Shape< ScalarSize , Rank , 0,0,0,0, 0,s5,s6,s7 >
+{
+  enum { scalar_size   = ScalarSize };
+  enum { rank_dynamic = 5 };
+  enum { rank         = Rank };
+
+  unsigned N0 ;
+  unsigned N1 ;
+  unsigned N2 ;
+  unsigned N3 ;
+  unsigned N4 ;
+
+  enum { N5 = s5 };
+  enum { N6 = s6 };
+  enum { N7 = s7 };
+
+  KOKKOS_INLINE_FUNCTION
+  static
+  void assign( Shape & s ,
+               unsigned n0 , unsigned n1 , unsigned n2 , unsigned n3 ,
+               unsigned n4 , unsigned = 0 , unsigned = 0 , unsigned = 0 )
+  { s.N0 = n0 ; s.N1 = n1 ; s.N2 = n2 ; s.N3 = n3 ; s.N4 = n4 ; }
+};
+
+// 6 == dynamic_rank <= rank <= 8
+template < unsigned ScalarSize , unsigned Rank ,
+           unsigned s6 ,
+           unsigned s7 >
+struct Shape< ScalarSize , Rank , 0,0,0,0, 0,0,s6,s7 >
+{
+  enum { scalar_size   = ScalarSize };
+  enum { rank_dynamic = 6 };
+  enum { rank         = Rank };
+
+  unsigned N0 ;
+  unsigned N1 ;
+  unsigned N2 ;
+  unsigned N3 ;
+  unsigned N4 ;
+  unsigned N5 ;
+
+  enum { N6 = s6 };
+  enum { N7 = s7 };
+
+  KOKKOS_INLINE_FUNCTION
+  static
+  void assign( Shape & s ,
+               unsigned n0 , unsigned n1 , unsigned n2 , unsigned n3 ,
+               unsigned n4 , unsigned n5 = 0 , unsigned = 0 , unsigned = 0 )
+  {
+    s.N0 = n0 ; s.N1 = n1 ; s.N2 = n2 ; s.N3 = n3 ;
+    s.N4 = n4 ; s.N5 = n5 ;
+  }
+};
+
+// 7 == dynamic_rank <= rank <= 8
+template < unsigned ScalarSize , unsigned Rank ,
+           unsigned s7 >
+struct Shape< ScalarSize , Rank , 0,0,0,0, 0,0,0,s7 >
+{
+  enum { scalar_size   = ScalarSize };
+  enum { rank_dynamic = 7 };
+  enum { rank         = Rank };
+
+  unsigned N0 ;
+  unsigned N1 ;
+  unsigned N2 ;
+  unsigned N3 ;
+  unsigned N4 ;
+  unsigned N5 ;
+  unsigned N6 ;
+
+  enum { N7 = s7 };
+
+  KOKKOS_INLINE_FUNCTION
+  static
+  void assign( Shape & s ,
+               unsigned n0 , unsigned n1 , unsigned n2 , unsigned n3 ,
+               unsigned n4 , unsigned n5 , unsigned n6 , unsigned = 0 )
+  {
+    s.N0 = n0 ; s.N1 = n1 ; s.N2 = n2 ; s.N3 = n3 ;
+    s.N4 = n4 ; s.N5 = n5 ; s.N6 = n6 ;
+  }
+};
+
+// 8 == dynamic_rank <= rank <= 8
+template < unsigned ScalarSize >
+struct Shape< ScalarSize , 8 , 0,0,0,0, 0,0,0,0 >
+{
+  enum { scalar_size   = ScalarSize };
+  enum { rank_dynamic = 8 };
+  enum { rank         = 8 };
+
+  unsigned N0 ;
+  unsigned N1 ;
+  unsigned N2 ;
+  unsigned N3 ;
+  unsigned N4 ;
+  unsigned N5 ;
+  unsigned N6 ;
+  unsigned N7 ;
+
+  KOKKOS_INLINE_FUNCTION
+  static
+  void assign( Shape & s ,
+               unsigned n0 , unsigned n1 , unsigned n2 , unsigned n3 ,
+               unsigned n4 , unsigned n5 , unsigned n6 , unsigned n7 )
+  {
+    s.N0 = n0 ; s.N1 = n1 ; s.N2 = n2 ; s.N3 = n3 ;
+    s.N4 = n4 ; s.N5 = n5 ; s.N6 = n6 ; s.N7 = n7 ;
+  }
+};
+
+//----------------------------------------------------------------------------
+
+template< class ShapeType , unsigned N ,
+          unsigned R = ShapeType::rank_dynamic >
+struct ShapeInsert ;
+
+template< class ShapeType , unsigned N >
+struct ShapeInsert< ShapeType , N , 0 >
+{
+  typedef Shape< ShapeType::scalar_size ,
+                 ShapeType::rank + 1 ,
+                 N ,
+                 ShapeType::N0 ,
+                 ShapeType::N1 ,
+                 ShapeType::N2 ,
+                 ShapeType::N3 ,
+                 ShapeType::N4 ,
+                 ShapeType::N5 ,
+                 ShapeType::N6 > type ;
+};
+
+template< class ShapeType , unsigned N >
+struct ShapeInsert< ShapeType , N , 1 >
+{
+  typedef Shape< ShapeType::scalar_size ,
+                 ShapeType::rank + 1 ,
+                 0 ,
+                 N ,
+                 ShapeType::N1 ,
+                 ShapeType::N2 ,
+                 ShapeType::N3 ,
+                 ShapeType::N4 ,
+                 ShapeType::N5 ,
+                 ShapeType::N6 > type ;
+};
+
+template< class ShapeType , unsigned N >
+struct ShapeInsert< ShapeType , N , 2 >
+{
+  typedef Shape< ShapeType::scalar_size ,
+                 ShapeType::rank + 1 ,
+                 0 ,
+                 0 ,
+                 N ,
+                 ShapeType::N2 ,
+                 ShapeType::N3 ,
+                 ShapeType::N4 ,
+                 ShapeType::N5 ,
+                 ShapeType::N6 > type ;
+};
+
+template< class ShapeType , unsigned N >
+struct ShapeInsert< ShapeType , N , 3 >
+{
+  typedef Shape< ShapeType::scalar_size ,
+                 ShapeType::rank + 1 ,
+                 0 ,
+                 0 ,
+                 0 ,
+                 N ,
+                 ShapeType::N3 ,
+                 ShapeType::N4 ,
+                 ShapeType::N5 ,
+                 ShapeType::N6 > type ;
+};
+
+template< class ShapeType , unsigned N >
+struct ShapeInsert< ShapeType , N , 4 >
+{
+  typedef Shape< ShapeType::scalar_size ,
+                 ShapeType::rank + 1 ,
+                 0 ,
+                 0 ,
+                 0 ,
+                 0 ,
+                 N ,
+                 ShapeType::N4 ,
+                 ShapeType::N5 ,
+                 ShapeType::N6 > type ;
+};
+
+template< class ShapeType , unsigned N >
+struct ShapeInsert< ShapeType , N , 5 >
+{
+  typedef Shape< ShapeType::scalar_size ,
+                 ShapeType::rank + 1 ,
+                 0 ,
+                 0 ,
+                 0 ,
+                 0 ,
+                 0 ,
+                 N ,
+                 ShapeType::N5 ,
+                 ShapeType::N6 > type ;
+};
+
+template< class ShapeType , unsigned N >
+struct ShapeInsert< ShapeType , N , 6 >
+{
+  typedef Shape< ShapeType::scalar_size ,
+                 ShapeType::rank + 1 ,
+                 0 ,
+                 0 ,
+                 0 ,
+                 0 ,
+                 0 ,
+                 0 ,
+                 N ,
+                 ShapeType::N6 > type ;
+};
+
+template< class ShapeType , unsigned N >
+struct ShapeInsert< ShapeType , N , 7 >
+{
+  typedef Shape< ShapeType::scalar_size ,
+                 ShapeType::rank + 1 ,
+                 0 ,
+                 0 ,
+                 0 ,
+                 0 ,
+                 0 ,
+                 0 ,
+                 0 ,
+                 N > type ;
+};
+
+//----------------------------------------------------------------------------
+
+template< class DstShape , class SrcShape ,
+          unsigned DstRankDynamic   = DstShape::rank_dynamic ,
+          bool     DstRankDynamicOK = unsigned(DstShape::rank_dynamic) >= unsigned(SrcShape::rank_dynamic) >
+struct ShapeCompatible { enum { value = false }; };
+
+template< class DstShape , class SrcShape >
+struct ShapeCompatible< DstShape , SrcShape , 8 , true >
+{
+  enum { value = unsigned(DstShape::scalar_size) == unsigned(SrcShape::scalar_size) };
+};
+
+template< class DstShape , class SrcShape >
+struct ShapeCompatible< DstShape , SrcShape , 7 , true >
+{
+  enum { value = unsigned(DstShape::scalar_size) == unsigned(SrcShape::scalar_size) &&
+                 unsigned(DstShape::N7) == unsigned(SrcShape::N7) };
+};
+
+template< class DstShape , class SrcShape >
+struct ShapeCompatible< DstShape , SrcShape , 6 , true >
+{
+  enum { value = unsigned(DstShape::scalar_size) == unsigned(SrcShape::scalar_size) &&
+                 unsigned(DstShape::N6) == unsigned(SrcShape::N6) &&
+                 unsigned(DstShape::N7) == unsigned(SrcShape::N7) };
+};
+
+template< class DstShape , class SrcShape >
+struct ShapeCompatible< DstShape , SrcShape , 5 , true >
+{
+  enum { value = unsigned(DstShape::scalar_size) == unsigned(SrcShape::scalar_size) &&
+                 unsigned(DstShape::N5) == unsigned(SrcShape::N5) &&
+                 unsigned(DstShape::N6) == unsigned(SrcShape::N6) &&
+                 unsigned(DstShape::N7) == unsigned(SrcShape::N7) };
+};
+
+template< class DstShape , class SrcShape >
+struct ShapeCompatible< DstShape , SrcShape , 4 , true >
+{
+  enum { value = unsigned(DstShape::scalar_size) == unsigned(SrcShape::scalar_size) &&
+                 unsigned(DstShape::N4) == unsigned(SrcShape::N4) &&
+                 unsigned(DstShape::N5) == unsigned(SrcShape::N5) &&
+                 unsigned(DstShape::N6) == unsigned(SrcShape::N6) &&
+                 unsigned(DstShape::N7) == unsigned(SrcShape::N7) };
+};
+
+template< class DstShape , class SrcShape >
+struct ShapeCompatible< DstShape , SrcShape , 3 , true >
+{
+  enum { value = unsigned(DstShape::scalar_size) == unsigned(SrcShape::scalar_size) &&
+                 unsigned(DstShape::N3) == unsigned(SrcShape::N3) &&
+                 unsigned(DstShape::N4) == unsigned(SrcShape::N4) &&
+                 unsigned(DstShape::N5) == unsigned(SrcShape::N5) &&
+                 unsigned(DstShape::N6) == unsigned(SrcShape::N6) &&
+                 unsigned(DstShape::N7) == unsigned(SrcShape::N7) };
+};
+
+template< class DstShape , class SrcShape >
+struct ShapeCompatible< DstShape , SrcShape , 2 , true >
+{
+  enum { value = unsigned(DstShape::scalar_size) == unsigned(SrcShape::scalar_size) &&
+                 unsigned(DstShape::N2) == unsigned(SrcShape::N2) &&
+                 unsigned(DstShape::N3) == unsigned(SrcShape::N3) &&
+                 unsigned(DstShape::N4) == unsigned(SrcShape::N4) &&
+                 unsigned(DstShape::N5) == unsigned(SrcShape::N5) &&
+                 unsigned(DstShape::N6) == unsigned(SrcShape::N6) &&
+                 unsigned(DstShape::N7) == unsigned(SrcShape::N7) };
+};
+
+template< class DstShape , class SrcShape >
+struct ShapeCompatible< DstShape , SrcShape , 1 , true >
+{
+  enum { value = unsigned(DstShape::scalar_size) == unsigned(SrcShape::scalar_size) &&
+                 unsigned(DstShape::N1) == unsigned(SrcShape::N1) &&
+                 unsigned(DstShape::N2) == unsigned(SrcShape::N2) &&
+                 unsigned(DstShape::N3) == unsigned(SrcShape::N3) &&
+                 unsigned(DstShape::N4) == unsigned(SrcShape::N4) &&
+                 unsigned(DstShape::N5) == unsigned(SrcShape::N5) &&
+                 unsigned(DstShape::N6) == unsigned(SrcShape::N6) &&
+                 unsigned(DstShape::N7) == unsigned(SrcShape::N7) };
+};
+
+template< class DstShape , class SrcShape >
+struct ShapeCompatible< DstShape , SrcShape , 0 , true >
+{
+  enum { value = unsigned(DstShape::scalar_size) == unsigned(SrcShape::scalar_size) &&
+                 unsigned(DstShape::N0) == unsigned(SrcShape::N0) &&
+                 unsigned(DstShape::N1) == unsigned(SrcShape::N1) &&
+                 unsigned(DstShape::N2) == unsigned(SrcShape::N2) &&
+                 unsigned(DstShape::N3) == unsigned(SrcShape::N3) &&
+                 unsigned(DstShape::N4) == unsigned(SrcShape::N4) &&
+                 unsigned(DstShape::N5) == unsigned(SrcShape::N5) &&
+                 unsigned(DstShape::N6) == unsigned(SrcShape::N6) &&
+                 unsigned(DstShape::N7) == unsigned(SrcShape::N7) };
+};
+
+} /* namespace Impl */
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template< unsigned ScalarSize , unsigned Rank ,
+          unsigned s0 , unsigned s1 , unsigned s2 , unsigned s3 ,
+          unsigned s4 , unsigned s5 , unsigned s6 , unsigned s7 ,
+          typename iType >
+KOKKOS_INLINE_FUNCTION
+size_t dimension( 
+  const Shape<ScalarSize,Rank,s0,s1,s2,s3,s4,s5,s6,s7> & shape ,
+  const iType & r )
+{
+  return 0 == r ? shape.N0 : (
+         1 == r ? shape.N1 : (
+         2 == r ? shape.N2 : (
+         3 == r ? shape.N3 : (
+         4 == r ? shape.N4 : (
+         5 == r ? shape.N5 : (
+         6 == r ? shape.N6 : (
+         7 == r ? shape.N7 : 1 )))))));
+}
+
+template< unsigned ScalarSize , unsigned Rank ,
+          unsigned s0 , unsigned s1 , unsigned s2 , unsigned s3 ,
+          unsigned s4 , unsigned s5 , unsigned s6 , unsigned s7 >
+KOKKOS_INLINE_FUNCTION
+size_t cardinality_count(
+  const Shape<ScalarSize,Rank,s0,s1,s2,s3,s4,s5,s6,s7> & shape )
+{
+  return size_t(shape.N0) * shape.N1 * shape.N2 * shape.N3 *
+         shape.N4 * shape.N5 * shape.N6 * shape.N7 ;
+}
+
+//----------------------------------------------------------------------------
+
+} /* namespace Impl */
+} /* namespace Kokkos */
+
+#endif /* #ifndef KOKKOS_CORESHAPE_HPP */
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_StaticAssert.hpp b/lib/kokkos/core/src/impl/Kokkos_StaticAssert.hpp
new file mode 100755
index 0000000000..f1017c312f
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_StaticAssert.hpp
@@ -0,0 +1,79 @@
+/*
+//@HEADER
+// ************************************************************************
+// 
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov) 
+// 
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_STATICASSERT_HPP
+#define KOKKOS_STATICASSERT_HPP
+
+namespace Kokkos {
+namespace Impl {
+
+template < bool , class T = void >
+struct StaticAssert ;
+
+template< class T >
+struct StaticAssert< true , T > {
+  typedef T type ;
+  static const bool value = true ;
+};
+
+template < class A , class B >
+struct StaticAssertSame ;
+
+template < class A >
+struct StaticAssertSame<A,A> { typedef A type ; };
+
+template < class A , class B >
+struct StaticAssertAssignable ;
+
+template < class A >
+struct StaticAssertAssignable<A,A> { typedef A type ; };
+
+template < class A >
+struct StaticAssertAssignable< const A , A > { typedef const A type ; };
+
+} // namespace Impl
+} // namespace Kokkos
+
+#endif /* KOKKOS_STATICASSERT_HPP */
+
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_Tags.hpp b/lib/kokkos/core/src/impl/Kokkos_Tags.hpp
new file mode 100755
index 0000000000..372ea14b6e
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_Tags.hpp
@@ -0,0 +1,131 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                             Kokkos
+//         Manycore Performance-Portable Multidimensional Arrays
+//
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_TAGS_HPP
+#define KOKKOS_TAGS_HPP
+
+#include <impl/Kokkos_Traits.hpp>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+struct LayoutTag {};
+
+struct MemorySpaceTag {};
+struct MemoryTraitsTag {};
+
+struct ExecutionPolicyTag {};
+struct ExecutionSpaceTag {};
+
+
+template< class C , class Enable = void >
+struct is_memory_space : public bool_< false > {};
+
+template< class C , class Enable = void >
+struct is_execution_space : public bool_< false > {};
+
+template< class C , class Enable = void >
+struct is_execution_policy : public bool_< false > {};
+
+template< class C , class Enable = void >
+struct is_array_layout : public Impl::false_type {};
+
+template< class C , class Enable = void >
+struct is_memory_traits : public Impl::false_type {};
+
+
+template< class C >
+struct is_memory_space< C , typename Impl::enable_if_type< typename C::memory_space >::type >
+  : public bool_< Impl::is_same< C , typename C::memory_space >::value > {};
+
+template< class C >
+struct is_execution_space< C , typename Impl::enable_if_type< typename C::execution_space >::type >
+  : public bool_< Impl::is_same< C , typename C::execution_space >::value > {};
+
+template< class C >
+struct is_execution_policy< C , typename Impl::enable_if_type< typename C::execution_policy >::type >
+  : public bool_< Impl::is_same< C , typename C::execution_policy >::value > {};
+
+template< class C >
+struct is_array_layout< C , typename Impl::enable_if_type< typename C::array_layout >::type >
+  : public bool_< Impl::is_same< C , typename C::array_layout >::value > {};
+
+template< class C >
+struct is_memory_traits< C , typename Impl::enable_if_type< typename C::memory_traits >::type >
+  : public bool_< Impl::is_same< C , typename C::memory_traits >::value > {};
+
+//----------------------------------------------------------------------------
+
+template< class C , class Enable = void >
+struct is_space : public Impl::false_type {};
+
+template< class C >
+struct is_space< C
+                 , typename Impl::enable_if<(
+                     Impl::is_same< C , typename C::execution_space >::value ||
+                     Impl::is_same< C , typename C::memory_space    >::value
+                   )>::type
+                 >
+  : public Impl::true_type
+{
+  typedef typename C::execution_space  execution_space ;
+  typedef typename C::memory_space     memory_space ;
+
+  // The host_mirror_space defines a space with host-resident memory.
+  // If the execution space's memory space is HostSpace then use that execution space.
+  // Else use the HostSpace.
+  typedef
+    typename Impl::if_c< Impl::is_same< typename execution_space::memory_space , HostSpace >::value , execution_space ,
+    HostSpace >::type
+      host_mirror_space ;
+};
+
+}
+}
+
+#endif
diff --git a/lib/kokkos/core/src/impl/Kokkos_Timer.hpp b/lib/kokkos/core/src/impl/Kokkos_Timer.hpp
new file mode 100755
index 0000000000..17a5b2c9bb
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_Timer.hpp
@@ -0,0 +1,115 @@
+/*
+//@HEADER
+// ************************************************************************
+// 
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov) 
+// 
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_IMPLWALLTIME_HPP
+#define KOKKOS_IMPLWALLTIME_HPP
+
+#include <stddef.h>
+
+#ifdef _MSC_VER
+#undef KOKKOS_USE_LIBRT
+#include <gettimeofday.c>
+#else
+#ifdef KOKKOS_USE_LIBRT
+#include <ctime>
+#else
+#include <sys/time.h>
+#endif
+#endif
+
+namespace Kokkos {
+namespace Impl {
+
+/** \brief  Time since construction */
+
+class Timer {
+private:
+  #ifdef KOKKOS_USE_LIBRT
+	struct timespec m_old;
+  #else
+	struct timeval m_old ;
+  #endif
+  Timer( const Timer & );
+  Timer & operator = ( const Timer & );
+public:
+
+  inline
+  void reset() {
+    #ifdef KOKKOS_USE_LIBRT
+	  clock_gettime(CLOCK_REALTIME, &m_old);
+    #else
+	  gettimeofday( & m_old , ((struct timezone *) NULL ) );
+    #endif
+  }
+
+  inline
+  ~Timer() {}
+
+  inline
+  Timer() { reset(); }
+
+  inline
+  double seconds() const
+  {
+    #ifdef KOKKOS_USE_LIBRT
+      struct timespec m_new;
+      clock_gettime(CLOCK_REALTIME, &m_new);
+
+      return ( (double) ( m_new.tv_sec  - m_old.tv_sec ) ) +
+             ( (double) ( m_new.tv_nsec - m_old.tv_nsec ) * 1.0e-9 );
+    #else
+      struct timeval m_new ;
+
+      ::gettimeofday( & m_new , ((struct timezone *) NULL ) );
+
+      return ( (double) ( m_new.tv_sec  - m_old.tv_sec ) ) +
+             ( (double) ( m_new.tv_usec - m_old.tv_usec ) * 1.0e-6 );
+    #endif
+  }
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+#endif /* #ifndef KOKKOS_IMPLWALLTIME_HPP */
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_Traits.hpp b/lib/kokkos/core/src/impl/Kokkos_Traits.hpp
new file mode 100755
index 0000000000..69bab99965
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_Traits.hpp
@@ -0,0 +1,370 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOSTRAITS_HPP
+#define KOKKOSTRAITS_HPP
+
+#include <stddef.h>
+#include <stdint.h>
+#include <Kokkos_Macros.hpp>
+
+namespace Kokkos {
+namespace Impl {
+
+/* C++11 conformal compile-time type traits utilities.
+ * Prefer to use C++11 when portably available.
+ */
+//----------------------------------------------------------------------------
+// C++11 Helpers:
+
+template < class T , T v >
+struct integral_constant
+{
+  // Declaration of 'static const' causes an unresolved linker symbol in debug
+  // static const T value = v ;
+  enum { value = T(v) };
+  typedef T value_type;
+  typedef integral_constant<T,v> type;
+  KOKKOS_INLINE_FUNCTION operator T() { return v ; }
+};
+
+typedef integral_constant<bool,false> false_type ;
+typedef integral_constant<bool,true>  true_type ;
+
+//----------------------------------------------------------------------------
+// C++11 Type relationships:
+
+template< class X , class Y > struct is_same : public false_type {};
+template< class X >           struct is_same<X,X> : public true_type {};
+
+//----------------------------------------------------------------------------
+// C++11 Type properties:
+
+template <typename T> struct is_const : public false_type {};
+template <typename T> struct is_const<const T> : public true_type {};
+template <typename T> struct is_const<const T & > : public true_type {};
+
+template <typename T> struct is_array : public false_type {};
+template <typename T> struct is_array< T[] > : public true_type {};
+template <typename T, unsigned N > struct is_array< T[N] > : public true_type {};
+
+//----------------------------------------------------------------------------
+// C++11 Type transformations:
+
+template <typename T> struct remove_const { typedef T type; };
+template <typename T> struct remove_const<const T> { typedef T type; };
+template <typename T> struct remove_const<const T & > { typedef T & type; };
+
+template <typename T> struct add_const { typedef const T type; };
+template <typename T> struct add_const<T & > { typedef const T & type; };
+template <typename T> struct add_const<const T> { typedef const T type; };
+template <typename T> struct add_const<const T & > { typedef const T & type; };
+
+template <typename T> struct remove_reference { typedef T type ; };
+template <typename T> struct remove_reference< T & > { typedef T type ; };
+template <typename T> struct remove_reference< const T & > { typedef const T type ; };
+
+template <typename T> struct remove_extent { typedef T type ; };
+template <typename T> struct remove_extent<T[]> { typedef T type ; };
+template <typename T, unsigned N > struct remove_extent<T[N]> { typedef T type ; };
+
+//----------------------------------------------------------------------------
+// C++11 Other type generators:
+
+template< bool , class T , class F >
+struct condition { typedef F type ; };
+
+template< class T , class F >
+struct condition<true,T,F> { typedef T type ; };
+
+template< bool , class = void >
+struct enable_if ;
+
+template< class T >
+struct enable_if< true , T > { typedef T type ; };
+
+//----------------------------------------------------------------------------
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+// Other traits
+
+namespace Kokkos {
+namespace Impl {
+
+//----------------------------------------------------------------------------
+
+template< class , class T = void >
+struct enable_if_type { typedef T type ; };
+
+//----------------------------------------------------------------------------
+
+template< bool B >
+struct bool_ : public integral_constant<bool,B> {};
+
+template< unsigned I >
+struct unsigned_ : public integral_constant<unsigned,I> {};
+
+template< int I >
+struct int_ : public integral_constant<int,I> {};
+
+typedef bool_<true> true_;
+typedef bool_<false> false_;
+//----------------------------------------------------------------------------
+// if_
+
+template < bool Cond , typename TrueType , typename FalseType>
+struct if_c
+{
+  enum { value = Cond };
+
+  typedef FalseType type;
+
+
+  typedef typename remove_const<
+          typename remove_reference<type>::type >::type value_type ;
+
+  typedef typename add_const<value_type>::type const_value_type ;
+
+  static KOKKOS_INLINE_FUNCTION
+  const_value_type & select( const_value_type & v ) { return v ; }
+
+  static KOKKOS_INLINE_FUNCTION
+  value_type & select( value_type & v ) { return v ; }
+
+  template< class T >
+  static KOKKOS_INLINE_FUNCTION
+  value_type & select( const T & ) { value_type * ptr(0); return *ptr ; }
+
+
+  template< class T >
+  static KOKKOS_INLINE_FUNCTION
+  const_value_type & select( const T & , const_value_type & v ) { return v ; }
+
+  template< class T >
+  static KOKKOS_INLINE_FUNCTION
+  value_type & select( const T & , value_type & v ) { return v ; }
+};
+
+template <typename TrueType, typename FalseType>
+struct if_c< true , TrueType , FalseType >
+{
+  enum { value = true };
+
+  typedef TrueType type;
+
+
+  typedef typename remove_const<
+          typename remove_reference<type>::type >::type value_type ;
+
+  typedef typename add_const<value_type>::type const_value_type ;
+
+  static KOKKOS_INLINE_FUNCTION
+  const_value_type & select( const_value_type & v ) { return v ; }
+
+  static KOKKOS_INLINE_FUNCTION
+  value_type & select( value_type & v ) { return v ; }
+
+  template< class T >
+  static KOKKOS_INLINE_FUNCTION
+  value_type & select( const T & ) { value_type * ptr(0); return *ptr ; }
+
+
+  template< class F >
+  static KOKKOS_INLINE_FUNCTION
+  const_value_type & select( const_value_type & v , const F & ) { return v ; }
+
+  template< class F >
+  static KOKKOS_INLINE_FUNCTION
+  value_type & select( value_type & v , const F & ) { return v ; }
+};
+
+template< typename TrueType >
+struct if_c< false , TrueType , void >
+{
+  enum { value = false };
+
+  typedef void type ;
+  typedef void value_type ;
+};
+
+template< typename FalseType >
+struct if_c< true , void , FalseType >
+{
+  enum { value = true };
+
+  typedef void type ;
+  typedef void value_type ;
+};
+
+template <typename Cond, typename TrueType, typename FalseType>
+struct if_ : public if_c<Cond::value, TrueType, FalseType> {};
+
+//----------------------------------------------------------------------------
+
+// Allows aliased types:
+template< typename T >
+struct is_integral : public integral_constant< bool ,
+  (
+    Impl::is_same< T ,          char >::value ||
+    Impl::is_same< T , unsigned char >::value ||
+    Impl::is_same< T ,          short int >::value ||
+    Impl::is_same< T , unsigned short int >::value ||
+    Impl::is_same< T ,          int >::value ||
+    Impl::is_same< T , unsigned int >::value ||
+    Impl::is_same< T ,          long int >::value ||
+    Impl::is_same< T , unsigned long int >::value ||
+    Impl::is_same< T ,          long long int >::value ||
+    Impl::is_same< T , unsigned long long int >::value ||
+
+    Impl::is_same< T , int8_t   >::value ||
+    Impl::is_same< T , int16_t  >::value ||
+    Impl::is_same< T , int32_t  >::value ||
+    Impl::is_same< T , int64_t  >::value ||
+    Impl::is_same< T , uint8_t  >::value ||
+    Impl::is_same< T , uint16_t >::value ||
+    Impl::is_same< T , uint32_t >::value ||
+    Impl::is_same< T , uint64_t >::value 
+  )>
+{};
+
+//----------------------------------------------------------------------------
+
+
+template < size_t N >
+struct is_power_of_two
+{
+  enum type { value = (N > 0) && !(N & (N-1)) };
+};
+
+template < size_t N , bool OK = is_power_of_two<N>::value >
+struct power_of_two ;
+
+template < size_t N >
+struct power_of_two<N,true>
+{
+  enum type { value = 1+ power_of_two<(N>>1),true>::value };
+};
+
+template <>
+struct power_of_two<2,true>
+{
+  enum type { value = 1 };
+};
+
+template <>
+struct power_of_two<1,true>
+{
+  enum type { value = 0 };
+};
+
+/** \brief  If power of two then return power,
+ *          otherwise return ~0u.
+ */
+static KOKKOS_FORCEINLINE_FUNCTION
+unsigned power_of_two_if_valid( const unsigned N )
+{
+  unsigned p = ~0u ;
+  if ( N && ! ( N & ( N - 1 ) ) ) {
+#if defined( __CUDA_ARCH__ )
+    p = __ffs(N) - 1 ;
+#elif defined( __GNUC__ ) || defined( __GNUG__ )
+    p = __builtin_ffs(N) - 1 ;
+#elif defined( __INTEL_COMPILER )
+    p = _bit_scan_forward(N);
+#else
+    p = 0 ;
+    for ( unsigned j = 1 ; ! ( N & j ) ; j <<= 1 ) { ++p ; }
+#endif
+  }
+  return p ;
+}
+
+//----------------------------------------------------------------------------
+
+template< typename T , T v , bool NonZero = ( v != T(0) ) >
+struct integral_nonzero_constant
+{
+  // Declaration of 'static const' causes an unresolved linker symbol in debug
+  // static const T value = v ;
+  enum { value = T(v) };
+  typedef T value_type ;
+  typedef integral_nonzero_constant<T,v> type ;
+  KOKKOS_INLINE_FUNCTION integral_nonzero_constant( const T & ) {}
+};
+
+template< typename T , T zero >
+struct integral_nonzero_constant<T,zero,false>
+{
+  const T value ;
+  typedef T value_type ;
+  typedef integral_nonzero_constant<T,0> type ;
+  KOKKOS_INLINE_FUNCTION integral_nonzero_constant( const T & v ) : value(v) {}
+};
+
+//----------------------------------------------------------------------------
+
+template < class C > struct is_integral_constant : public false_
+{
+  typedef void integral_type ;
+  enum { integral_value = 0 };
+};
+
+template < typename T , T v >
+struct is_integral_constant< integral_constant<T,v> > : public true_
+{
+  typedef T integral_type ;
+  enum { integral_value = v };
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #ifndef KOKKOSTRAITS_HPP */
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewDefault.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewDefault.hpp
new file mode 100755
index 0000000000..75b893bef2
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_ViewDefault.hpp
@@ -0,0 +1,2818 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_VIEWDEFAULT_HPP
+#define KOKKOS_VIEWDEFAULT_HPP
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template<>
+struct ViewAssignment< ViewDefault , ViewDefault , void >
+{
+  typedef ViewDefault Specialize ;
+
+  //------------------------------------
+  /** \brief  Compatible value and shape */
+
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const typename enable_if<(
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> ,
+                                    ViewTraits<ST,SL,SD,SM> >::value
+                    ||
+                    ( ViewAssignable< ViewTraits<DT,DL,DD,DM> ,
+                                      ViewTraits<ST,SL,SD,SM> >::assignable_value
+                      &&
+                      ShapeCompatible< typename ViewTraits<DT,DL,DD,DM>::shape_type ,
+                                       typename ViewTraits<ST,SL,SD,SM>::shape_type >::value
+                      &&
+                      is_same< typename ViewTraits<DT,DL,DD,DM>::array_layout,LayoutStride>::value )
+                  )>::type * = 0 )
+  {
+    dst.m_management.decrement( dst.m_ptr_on_device );
+
+    dst.m_offset_map.assign( src.m_offset_map );
+
+    dst.m_management = src.m_management ;
+
+    dst.m_ptr_on_device = typename ViewDataManagement< ViewTraits<DT,DL,DD,DM> >::handle_type( src.m_ptr_on_device );
+
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+
+  //------------------------------------
+  /** \brief  Extract Rank-0 from Rank-1 */
+
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> ,
+                                    ViewTraits<ST,SL,SD,SM> >::assignable_value &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank == 0 ) &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 1 )
+                  ), unsigned >::type i0 )
+  {
+    assert_shape_bounds( src.m_offset_map , 1 , i0 );
+
+    dst.m_management.decrement( dst.m_ptr_on_device );
+
+    dst.m_management = src.m_management ;
+
+    dst.m_ptr_on_device = src.ptr_on_device() + i0 ;
+
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+
+  //------------------------------------
+  /** \brief  Extract Rank-0 from Rank-2 */
+
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> ,
+                                    ViewTraits<ST,SL,SD,SM> >::assignable_value &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank == 0 ) &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 2 )
+                  ), unsigned >::type i0 ,
+                  const unsigned i1 )
+  {
+    assert_shape_bounds( src.m_offset_map , 2 , i0 , i1 );
+
+    dst.m_management.decrement( dst.m_ptr_on_device );
+
+    dst.m_management = src.m_management ;
+
+    dst.m_ptr_on_device = src.ptr_on_device() + src.m_offset_map(i0,i1);
+
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+
+  //------------------------------------
+  /** \brief  Extract Rank-0 from Rank-3 */
+
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> ,
+                                    ViewTraits<ST,SL,SD,SM> >::assignable_value &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank == 0 ) &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 3 )
+                  ), unsigned >::type i0 ,
+                  const unsigned i1 ,
+                  const unsigned i2 )
+  {
+    assert_shape_bounds( src.m_offset_map, 3, i0, i1, i2 );
+
+    dst.m_management.decrement( dst.m_ptr_on_device );
+
+    dst.m_management = src.m_management ;
+
+    dst.m_ptr_on_device = src.ptr_on_device() + src.m_offset_map(i0,i1,i2);
+
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+
+  //------------------------------------
+  /** \brief  Extract Rank-0 from Rank-4 */
+
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> ,
+                                    ViewTraits<ST,SL,SD,SM> >::assignable_value &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank == 0 ) &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 4 )
+                  ), unsigned >::type i0 ,
+                  const unsigned i1 ,
+                  const unsigned i2 ,
+                  const unsigned i3 )
+  {
+    assert_shape_bounds( src.m_offset_map, 4, i0, i1, i2, i3 );
+
+    dst.m_management.decrement( dst.m_ptr_on_device );
+
+    dst.m_management = src.m_management ;
+
+    dst.m_ptr_on_device = src.ptr_on_device() + src.m_offset_map(i0,i1,i2,i3);
+
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+
+  //------------------------------------
+  /** \brief  Extract Rank-0 from Rank-5 */
+
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> ,
+                                    ViewTraits<ST,SL,SD,SM> >::assignable_value &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank == 0 ) &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 5 )
+                  ), unsigned >::type i0 ,
+                  const unsigned i1 ,
+                  const unsigned i2 ,
+                  const unsigned i3 ,
+                  const unsigned i4 )
+  {
+    assert_shape_bounds( src.m_offset_map, 5, i0, i1, i2, i3, i4);
+
+    dst.m_management.decrement( dst.m_ptr_on_device );
+
+    dst.m_management = src.m_management ;
+
+    dst.m_ptr_on_device = src.ptr_on_device() + src.m_offset_map(i0,i1,i2,i3,i4);
+
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+
+  //------------------------------------
+  /** \brief  Extract Rank-0 from Rank-6 */
+
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> ,
+                                    ViewTraits<ST,SL,SD,SM> >::assignable_value &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank == 0 ) &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 6 )
+                  ), unsigned >::type i0 ,
+                  const unsigned i1 ,
+                  const unsigned i2 ,
+                  const unsigned i3 ,
+                  const unsigned i4 ,
+                  const unsigned i5 )
+  {
+    assert_shape_bounds( src.m_offset_map, 6, i0, i1, i2, i3, i4, i5);
+
+    dst.m_management.decrement( dst.m_ptr_on_device );
+
+    dst.m_management = src.m_management ;
+
+    dst.m_ptr_on_device = src.ptr_on_device() + src.m_offset_map(i0,i1,i2,i3,i4,i5);
+
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+
+  //------------------------------------
+  /** \brief  Extract Rank-0 from Rank-7 */
+
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> ,
+                                    ViewTraits<ST,SL,SD,SM> >::assignable_value &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank == 0 ) &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 7 )
+                  ), unsigned >::type i0 ,
+                  const unsigned i1 ,
+                  const unsigned i2 ,
+                  const unsigned i3 ,
+                  const unsigned i4 ,
+                  const unsigned i5 ,
+                  const unsigned i6 )
+  {
+    assert_shape_bounds( src.m_offset_map, 7, i0, i1, i2, i3, i4, i5, i6 );
+
+    dst.m_management.decrement( dst.m_ptr_on_device );
+
+    dst.m_management = src.m_management ;
+
+    dst.m_ptr_on_device = src.ptr_on_device() + src.m_offset_map(i0,i1,i2,i3,i4,i5,i6);
+
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+
+  //------------------------------------
+  /** \brief  Extract Rank-0 from Rank-8 */
+
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> ,
+                                    ViewTraits<ST,SL,SD,SM> >::assignable_value &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank == 0 ) &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 8 )
+                  ), unsigned >::type i0 ,
+                  const unsigned i1 ,
+                  const unsigned i2 ,
+                  const unsigned i3 ,
+                  const unsigned i4 ,
+                  const unsigned i5 ,
+                  const unsigned i6 ,
+                  const unsigned i7 )
+  {
+    assert_shape_bounds( src.m_offset_map, 8, i0, i1, i2, i3, i4, i5, i6, i7 );
+
+    dst.m_management.decrement( dst.m_ptr_on_device );
+
+    dst.m_management = src.m_management ;
+
+    dst.m_ptr_on_device = src.ptr_on_device() + src.m_offset_map(i0,i1,i2,i3,i4,i5,i6,i7);
+
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+
+  //------------------------------------
+  /** \brief  Extract Rank-1 array from range of Rank-1 array, either layout */
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM ,
+            typename iType >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const std::pair<iType,iType> & range ,
+                  typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
+                    &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 1 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank == 1 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 1 )
+                  ) >::type * = 0 )
+  {
+    dst.m_management.decrement( dst.m_ptr_on_device );
+
+    dst.m_offset_map.N0 = 0 ;
+    dst.m_ptr_on_device = 0 ;
+
+    if ( range.first < range.second ) {
+      assert_shape_bounds( src.m_offset_map , 1 , range.first );
+      assert_shape_bounds( src.m_offset_map , 1 , range.second - 1 );
+
+      dst.m_management      = src.m_management ;
+      dst.m_offset_map.N0 = range.second - range.first ;
+      dst.m_ptr_on_device = src.ptr_on_device() + range.first ;
+
+      dst.m_management.increment( dst.m_ptr_on_device );
+    }
+  }
+
+  //------------------------------------
+  /** \brief  Extract Rank-1 array from LayoutLeft Rank-2 array, using ALL as first argument. */
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const ALL & ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
+                    &&
+                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutLeft >::value
+                    &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 2 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank == 1 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 1 )
+                  ), unsigned >::type i1 )
+  {
+    dst.m_management.decrement( dst.m_ptr_on_device );
+
+    dst.m_management      = src.m_management ;
+    dst.m_offset_map.N0 = src.m_offset_map.N0 ;
+    dst.m_ptr_on_device = src.ptr_on_device() + src.m_offset_map(0,i1);
+
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+
+
+  //------------------------------------
+  /** \brief  Extract Rank-1 array from LayoutLeft Rank-2 array, using a row range as first argument. */
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM ,
+            typename IndexType >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const std::pair<IndexType, IndexType>& rowRange,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
+                    &&
+                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutLeft >::value
+                    &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 2 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank == 1 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 1 )
+                  ), IndexType >::type columnIndex )
+  {
+    dst.m_management.decrement( dst.m_ptr_on_device );
+
+    if (rowRange.first < rowRange.second) { // valid row range
+      dst.m_management = src.m_management;
+      dst.m_offset_map.N0 = rowRange.second - rowRange.first;
+      dst.m_ptr_on_device = src.ptr_on_device () +
+        src.m_offset_map (rowRange.first, columnIndex);
+
+      dst.m_management.increment( dst.m_ptr_on_device );
+    }
+    else { // not a valid row range
+      dst.m_offset_map.N0 = 0;
+      dst.m_ptr_on_device = 0;
+    }
+  }
+
+
+  //------------------------------------
+  /** \brief  Extract Rank-1 array from LayoutRight Rank-2 array. */
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const unsigned i0 ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
+                    &&
+                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
+                    &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 2 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank == 1 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 1 )
+                  ), ALL >::type & )
+  {
+    dst.m_management.decrement( dst.m_ptr_on_device );
+
+    dst.m_management      = src.m_management ;
+    dst.m_offset_map.N0 = src.m_offset_map.N1 ;
+    dst.m_ptr_on_device = src.ptr_on_device() + src.m_offset_map(i0,0);
+
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+
+  //------------------------------------
+  /** \brief  Extract Rank-2 array from LayoutLeft Rank-2 array. */
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM ,
+            typename iType >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const std::pair<iType,iType> & range ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
+                    &&
+                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutLeft >::value
+                    &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 2 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank == 2 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 2 )
+                  ), unsigned >::type i1 )
+  {
+    assert_shape_bounds( src.m_offset_map , 2 , range.first , i1 );
+    assert_shape_bounds( src.m_offset_map , 2 , range.second - 1 , i1 );
+
+    dst.m_management.decrement( dst.m_ptr_on_device );
+
+    if ( range.first < range.second ) {
+      dst.m_management      = src.m_management ;
+      dst.m_offset_map.N0 = range.second - range.first ;
+      dst.m_offset_map.N1 = 1 ;
+      dst.m_offset_map.S0 = range.second - range.first ;
+      dst.m_ptr_on_device = src.ptr_on_device() + src.m_offset_map(range.first,i1);
+
+      dst.m_management.increment( dst.m_ptr_on_device );
+    }
+  }
+
+  //------------------------------------
+  /** \brief  Extract Rank-2 array from LayoutLeft Rank-2 array. */
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const ALL & ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
+                    &&
+                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutLeft >::value
+                    &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 2 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank == 2 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 2 )
+                  ), unsigned >::type i1 )
+  {
+    dst.m_management.decrement( dst.m_ptr_on_device );
+
+    dst.m_management      = src.m_management ;
+    dst.m_offset_map.N0 = src.m_offset_map.N0 ;
+    dst.m_offset_map.N1 = 1 ;
+
+    dst.m_offset_map.S0 = src.m_offset_map.N0 ;
+    dst.m_ptr_on_device = src.ptr_on_device() + src.m_offset_map(0,i1);
+
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+
+  //------------------------------------
+  /** \brief  Extract Rank-2 array from LayoutRight Rank-2 array. */
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const unsigned i0 ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
+                    &&
+                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
+                    &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 2 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank == 2 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 2 )
+                  ), ALL >::type & )
+  {
+    dst.m_management.decrement( dst.m_ptr_on_device );
+
+    dst.m_management      = src.m_management ;
+    dst.m_offset_map.N0 = 1 ;
+    dst.m_offset_map.N1 = src.m_offset_map.N1 ;
+    dst.m_offset_map.SR = src.m_offset_map.SR ;
+    dst.m_ptr_on_device = src.ptr_on_device() + src.m_offset_map(i0,0);
+
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+  //------------------------------------
+  /** \brief  Extract LayoutRight Rank-N array from range of LayoutRight Rank-N array */
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM ,
+            typename iType >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const std::pair<iType,iType> & range ,
+                  typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::value
+                    &&
+                    Impl::is_same< typename ViewTraits<DT,DL,DD,DM>::array_layout , LayoutRight >::value
+                    &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank > 1 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic > 0 )
+                  )>::type * = 0 )
+  {
+    //typedef ViewTraits<DT,DL,DD,DM> traits_type ; // unused
+    //typedef typename traits_type::shape_type shape_type ; // unused
+    //typedef typename View<DT,DL,DD,DM,Specialize>::stride_type stride_type ; // unused
+
+    dst.m_management.decrement( dst.m_ptr_on_device );
+
+    dst.m_offset_map.assign( 0, 0, 0, 0, 0, 0, 0, 0 );
+
+    dst.m_ptr_on_device = 0 ;
+
+    if ( ( range.first == range.second ) ||
+         ( (src.capacity()==0u) && (range.second<src.m_offset_map.N0) )) {
+      dst.m_offset_map.assign( 0 , src.m_offset_map.N1 , src.m_offset_map.N2 , src.m_offset_map.N3 ,
+                                   src.m_offset_map.N4 , src.m_offset_map.N5 , src.m_offset_map.N6 , src.m_offset_map.N7 );
+      dst.m_offset_map.SR = src.m_offset_map.SR ;
+    }
+    else if ( (range.first < range.second) ) {
+      assert_shape_bounds( src.m_offset_map , 8 , range.first ,      0,0,0,0,0,0,0);
+      assert_shape_bounds( src.m_offset_map , 8 , range.second - 1 , 0,0,0,0,0,0,0);
+
+      dst.m_offset_map.assign( range.second - range.first
+                             , src.m_offset_map.N1 , src.m_offset_map.N2 , src.m_offset_map.N3
+                             , src.m_offset_map.N4 , src.m_offset_map.N5 , src.m_offset_map.N6 , src.m_offset_map.N7 );
+
+      dst.m_offset_map.SR = src.m_offset_map.SR ;
+
+      dst.m_management      = src.m_management ;
+
+      dst.m_ptr_on_device = src.ptr_on_device() + range.first * src.m_offset_map.SR ;
+
+      dst.m_management.increment( dst.m_ptr_on_device );
+    }
+  }
+
+  //------------------------------------
+  /** \brief  Extract rank-2 from rank-2 array */
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM ,
+            typename iType0 , typename iType1 >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const std::pair<iType0,iType0> & range0 ,
+                  const std::pair<iType1,iType1> & range1 ,
+                  typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::value
+                    &&
+                    ViewTraits<DT,DL,DD,DM>::rank == 2
+                    &&
+                    ViewTraits<DT,DL,DD,DM>::rank_dynamic == 2
+                  ) >::type * = 0 )
+  {
+    dst.m_management.decrement( dst.m_ptr_on_device );
+    dst.m_offset_map.assign(0,0,0,0, 0,0,0,0);
+    dst.m_ptr_on_device = 0 ;
+
+    if ( (range0.first == range0.second) ||
+         (range1.first == range1.second) ||
+         ( ( src.capacity() == 0u ) &&
+           ( long(range0.second) < long(src.m_offset_map.N0) ) &&
+           ( long(range1.second) < long(src.m_offset_map.N1) ) ) ) {
+
+      dst.m_offset_map.assign( src.m_offset_map );
+      dst.m_offset_map.N0 = range0.second - range0.first ;
+      dst.m_offset_map.N1 = range1.second - range1.first ;
+    }
+    else if ( (range0.first < range0.second && range1.first < range1.second) ) {
+
+      assert_shape_bounds( src.m_offset_map , 2 , range0.first , range1.first );
+      assert_shape_bounds( src.m_offset_map , 2 , range0.second - 1 , range1.second - 1 );
+
+      dst.m_offset_map.assign( src.m_offset_map );
+      dst.m_offset_map.N0 = range0.second - range0.first ;
+      dst.m_offset_map.N1 = range1.second - range1.first ;
+
+      dst.m_management = src.m_management ;
+
+      dst.m_ptr_on_device = src.ptr_on_device() + src.m_offset_map(range0.first,range1.first);
+
+      dst.m_management.increment( dst.m_ptr_on_device );
+    }
+  }
+
+  //------------------------------------
+  /** \brief  Extract rank-2 from rank-2 array */
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM ,
+            typename iType >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  ALL ,
+                  const std::pair<iType,iType> & range1 ,
+                  typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::value
+                    &&
+                    ViewTraits<DT,DL,DD,DM>::rank == 2
+                    &&
+                    ViewTraits<DT,DL,DD,DM>::rank_dynamic == 2
+                  ) >::type * = 0 )
+  {
+    dst.m_management.decrement( dst.m_ptr_on_device );
+    dst.m_offset_map.assign(0,0,0,0, 0,0,0,0);
+    dst.m_ptr_on_device = 0 ;
+
+    if ( (range1.first == range1.second) || ( (src.capacity()==0) && (range1.second<src.m_offset_map.N1) )) {
+      dst.m_offset_map.assign(src.m_offset_map);
+      dst.m_offset_map.N1 = range1.second - range1.first ;
+    }
+    else if ( (range1.first < range1.second) ) {
+      assert_shape_bounds( src.m_offset_map , 2 , 0 , range1.first );
+      assert_shape_bounds( src.m_offset_map , 2 , src.m_offset_map.N0 - 1 , range1.second - 1 );
+
+      dst.m_offset_map.assign(src.m_offset_map);
+      dst.m_offset_map.N1 = range1.second - range1.first ;
+      dst.m_management      = src.m_management ;
+
+      dst.m_ptr_on_device = src.ptr_on_device() + src.m_offset_map(0,range1.first);
+
+      dst.m_management.increment( dst.m_ptr_on_device );
+    }
+  }
+
+  //------------------------------------
+  /** \brief  Extract rank-2 from rank-2 array */
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM ,
+            typename iType >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const std::pair<iType,iType> & range0 ,
+                  ALL ,
+                  typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::value
+                    &&
+                    ViewTraits<DT,DL,DD,DM>::rank == 2
+                    &&
+                    ViewTraits<DT,DL,DD,DM>::rank_dynamic == 2
+                  ) >::type * = 0 )
+  {
+    dst.m_management.decrement( dst.m_ptr_on_device );
+    dst.m_offset_map.assign(0,0,0,0, 0,0,0,0);
+    dst.m_ptr_on_device = 0 ;
+
+    if ( (range0.first == range0.second) || ( (src.capacity()==0) && (range0.second<src.m_offset_map.N0) )) {
+      dst.m_offset_map.assign(src.m_offset_map);
+      dst.m_offset_map.N0 = range0.second - range0.first ;
+    }
+    else if ( (range0.first < range0.second) ) {
+      assert_shape_bounds( src.m_offset_map , 2 , range0.first , 0 );
+      assert_shape_bounds( src.m_offset_map , 2 , range0.second - 1 , src.m_offset_map.N1 - 1 );
+
+      dst.m_offset_map.assign(src.m_offset_map);
+      dst.m_offset_map.N0 = range0.second - range0.first ;
+      dst.m_management = src.m_management ;
+
+      dst.m_ptr_on_device = src.ptr_on_device() + src.m_offset_map(range0.first,0);
+
+      dst.m_management.increment( dst.m_ptr_on_device );
+    }
+  }
+
+  //------------------------------------
+  /** \brief  Extract rank-2 from rank-2 array */
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM ,
+            typename iType >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const std::pair<iType,iType> & range0 ,
+                  ALL ,
+                  typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::value
+                    &&
+                    ViewTraits<DT,DL,DD,DM>::rank == 2
+                    &&
+                    ViewTraits<DT,DL,DD,DM>::rank_dynamic == 1
+                  ) >::type * = 0 )
+  {
+    dst.m_tracking.decrement( dst.ptr_on_device() );
+    dst.m_offset_map.assign(0,0,0,0, 0,0,0,0);
+    dst.m_ptr_on_device = 0 ;
+
+    if ( (range0.first == range0.second) || ( (src.capacity()==0) && (range0.second<src.m_offset_map.N0) )) {
+      dst.m_offset_map.assign(src.m_offset_map);
+      dst.m_offset_map.N0 = range0.second - range0.first ;
+    }
+    else if ( (range0.first < range0.second) ) {
+      assert_shape_bounds( src.m_offset_map , 2 , range0.first , 0 );
+      assert_shape_bounds( src.m_offset_map , 2 , range0.second - 1 , src.m_offset_map.N1 - 1 );
+
+      dst.m_offset_map.assign(src.m_offset_map);
+      dst.m_offset_map.N0 = range0.second - range0.first ;
+      dst.m_tracking = src.m_tracking ;
+
+      dst.m_ptr_on_device = src.ptr_on_device() + src.m_offset_map(range0.first,0);
+
+      dst.m_tracking.increment( dst.ptr_on_device() );
+    }
+  }
+  //------------------------------------
+  /** \brief  Extract Rank-2 array from LayoutRight Rank-3 array. */
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const unsigned i0 ,
+                  const ALL & ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
+                    &&
+                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
+                    &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 3 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank == 2 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 2 )
+                  ), ALL >::type & )
+  {
+    //typedef ViewTraits<DT,DL,DD,DM> traits_type ; // unused
+
+    dst.m_management.decrement( dst.m_ptr_on_device );
+
+    dst.m_management      = src.m_management ;
+    dst.m_offset_map.N0 = src.m_offset_map.N1 ;
+    dst.m_offset_map.N1 = src.m_offset_map.N2 ;
+    dst.m_offset_map.SR = dst.m_offset_map.N1 ;
+    dst.m_ptr_on_device = &src(i0,0,0);
+
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+
+  //------------------------------------
+  /** \brief  Extract Rank-2 array from LayoutRight Rank-4 array. */
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const unsigned i0 ,
+                  const unsigned i1 ,
+                  const ALL & ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
+                    &&
+                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
+                    &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 4 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank == 2 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 2 )
+                  ), ALL >::type & )
+  {
+    //typedef ViewTraits<DT,DL,DD,DM> traits_type ; // unused
+
+    dst.m_management.decrement( dst.m_ptr_on_device );
+
+    dst.m_management      = src.m_management ;
+    dst.m_offset_map.N0 = src.m_offset_map.N2 ;
+    dst.m_offset_map.N1 = src.m_offset_map.N3 ;
+    dst.m_offset_map.SR = dst.m_offset_map.N1 ;
+    dst.m_ptr_on_device = &src(i0,i1,0,0);
+
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+
+  //------------------------------------
+  /** \brief  Extract Rank-2 array from LayoutRight Rank-5 array. */
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const unsigned i0 ,
+                  const unsigned i1 ,
+                  const unsigned i2 ,
+                  const ALL & ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
+                    &&
+                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
+                    &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 5 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank == 2 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 2 )
+                  ), ALL >::type & )
+  {
+    //typedef ViewTraits<DT,DL,DD,DM> traits_type ; // unused
+
+    dst.m_management.decrement( dst.m_ptr_on_device );
+
+    dst.m_management      = src.m_management ;
+    dst.m_offset_map.N0 = src.m_offset_map.N3 ;
+    dst.m_offset_map.N1 = src.m_offset_map.N4 ;
+    dst.m_offset_map.SR = dst.m_offset_map.N1 ;
+    dst.m_ptr_on_device = &src(i0,i1,i2,0,0);
+
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+
+
+  //------------------------------------
+  /** \brief  Extract Rank-2 array from LayoutRight Rank-6 array. */
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const unsigned i0 ,
+                  const unsigned i1 ,
+                  const unsigned i2 ,
+                  const unsigned i3 ,
+                  const ALL & ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
+                    &&
+                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
+                    &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 6 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank == 2 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 2 )
+                  ), ALL >::type & )
+  {
+    //typedef ViewTraits<DT,DL,DD,DM> traits_type ; // unused
+
+    dst.m_management.decrement( dst.m_ptr_on_device );
+
+    dst.m_management      = src.m_management ;
+    dst.m_offset_map.N0 = src.m_offset_map.N4 ;
+    dst.m_offset_map.N1 = src.m_offset_map.N5 ;
+    dst.m_offset_map.SR = dst.m_offset_map.N1 ;
+    dst.m_ptr_on_device = &src(i0,i1,i2,i3,0,0);
+
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+
+  //------------------------------------
+  /** \brief  Extract Rank-2 array from LayoutRight Rank-7 array. */
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const unsigned i0 ,
+                  const unsigned i1 ,
+                  const unsigned i2 ,
+                  const unsigned i3 ,
+                  const unsigned i4 ,
+                  const ALL & ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
+                    &&
+                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
+                    &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 7 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank == 2 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 2 )
+                  ), ALL >::type & )
+  {
+    //typedef ViewTraits<DT,DL,DD,DM> traits_type ; // unused
+
+    dst.m_management.decrement( dst.m_ptr_on_device );
+
+    dst.m_management      = src.m_management ;
+    dst.m_offset_map.N0 = src.m_offset_map.N5 ;
+    dst.m_offset_map.N1 = src.m_offset_map.N6 ;
+    dst.m_offset_map.SR = dst.m_offset_map.N1 ;
+    dst.m_ptr_on_device = &src(i0,i1,i2,i3,i4,0,0);
+
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+
+
+  //------------------------------------
+  /** \brief  Extract Rank-2 array from LayoutRight Rank-8 array. */
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const unsigned i0 ,
+                  const unsigned i1 ,
+                  const unsigned i2 ,
+                  const unsigned i3 ,
+                  const unsigned i4 ,
+                  const unsigned i5 ,
+                  const ALL & ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
+                    &&
+                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
+                    &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 8 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank == 2 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 2 )
+                  ), ALL >::type & )
+  {
+    //typedef ViewTraits<DT,DL,DD,DM> traits_type ; // unused
+
+    dst.m_management.decrement( dst.m_ptr_on_device );
+
+    dst.m_management      = src.m_management ;
+    dst.m_offset_map.N0 = src.m_offset_map.N6 ;
+    dst.m_offset_map.N1 = src.m_offset_map.N7 ;
+    dst.m_offset_map.SR = dst.m_offset_map.N1 ;
+    dst.m_ptr_on_device = &src(i0,i1,i2,i3,i4,i5,0,0);
+
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+
+  //------------------------------------
+  /** \brief  Extract Rank-3 array from LayoutRight Rank-4 array. */
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const unsigned i0 ,
+                  const ALL & ,
+                  const ALL & ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
+                    &&
+                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
+                    &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 4 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank == 3 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 3 )
+                  ), ALL >::type & )
+  {
+    //typedef ViewTraits<DT,DL,DD,DM> traits_type ; // unused
+
+    dst.m_management.decrement( dst.m_ptr_on_device );
+
+    dst.m_management      = src.m_management ;
+    dst.m_offset_map.N0 = src.m_offset_map.N1 ;
+    dst.m_offset_map.N1 = src.m_offset_map.N2 ;
+    dst.m_offset_map.N2 = src.m_offset_map.N3 ;
+    dst.m_offset_map.SR = dst.m_offset_map.N1 * dst.m_offset_map.N2 ;
+    dst.m_ptr_on_device = &src(i0,0,0,0);
+
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+
+  //------------------------------------
+  /** \brief  Extract Rank-3 array from LayoutRight Rank-5 array. */
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const unsigned i0 ,
+                  const unsigned i1 ,
+                  const ALL & ,
+                  const ALL & ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
+                    &&
+                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
+                    &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 5 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank == 3 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 3 )
+                  ), ALL >::type & )
+  {
+    //typedef ViewTraits<DT,DL,DD,DM> traits_type ; // unused
+
+    dst.m_management.decrement( dst.m_ptr_on_device );
+
+    dst.m_management      = src.m_management ;
+    dst.m_offset_map.N0 = src.m_offset_map.N2 ;
+    dst.m_offset_map.N1 = src.m_offset_map.N3 ;
+    dst.m_offset_map.N2 = src.m_offset_map.N4 ;
+    dst.m_offset_map.SR = dst.m_offset_map.N1 * dst.m_offset_map.N2 ;
+    dst.m_ptr_on_device = &src(i0,i1,0,0,0);
+
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+
+  //------------------------------------
+  /** \brief  Extract Rank-3 array from LayoutRight Rank-6 array. */
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const unsigned i0 ,
+                  const unsigned i1 ,
+                  const unsigned i2 ,
+                  const ALL & ,
+                  const ALL & ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
+                    &&
+                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
+                    &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 6 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank == 3 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 3 )
+                  ), ALL >::type & )
+  {
+    //typedef ViewTraits<DT,DL,DD,DM> traits_type ; // unused
+
+    dst.m_management.decrement( dst.m_ptr_on_device );
+
+    dst.m_management      = src.m_management ;
+    dst.m_offset_map.N0 = src.m_offset_map.N3 ;
+    dst.m_offset_map.N1 = src.m_offset_map.N4 ;
+    dst.m_offset_map.N2 = src.m_offset_map.N5 ;
+    dst.m_offset_map.SR = dst.m_offset_map.N1 * dst.m_offset_map.N2 ;
+    dst.m_ptr_on_device = &src(i0,i1,i2,0,0,0);
+
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+
+  //------------------------------------
+  /** \brief  Extract Rank-3 array from LayoutRight Rank-7 array. */
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const unsigned i0 ,
+                  const unsigned i1 ,
+                  const unsigned i2 ,
+                  const unsigned i3 ,
+                  const ALL & ,
+                  const ALL & ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
+                    &&
+                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
+                    &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 7 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank == 3 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 3 )
+                  ), ALL >::type & )
+  {
+    //typedef ViewTraits<DT,DL,DD,DM> traits_type ; // unused
+
+    dst.m_management.decrement( dst.m_ptr_on_device );
+
+    dst.m_management      = src.m_management ;
+    dst.m_offset_map.N0 = src.m_offset_map.N4 ;
+    dst.m_offset_map.N1 = src.m_offset_map.N5 ;
+    dst.m_offset_map.N2 = src.m_offset_map.N6 ;
+    dst.m_offset_map.SR = dst.m_offset_map.N1 * dst.m_offset_map.N2 ;
+    dst.m_ptr_on_device = &src(i0,i1,i2,i3,0,0,0);
+
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+
+  //------------------------------------
+  /** \brief  Extract Rank-3 array from LayoutRight Rank-8 array. */
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const unsigned i0 ,
+                  const unsigned i1 ,
+                  const unsigned i2 ,
+                  const unsigned i3 ,
+                  const unsigned i4 ,
+                  const ALL & ,
+                  const ALL & ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
+                    &&
+                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
+                    &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 8 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank == 3 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 3 )
+                  ), ALL >::type & )
+  {
+    //typedef ViewTraits<DT,DL,DD,DM> traits_type ; // unused
+
+    dst.m_management.decrement( dst.m_ptr_on_device );
+
+    dst.m_management      = src.m_management ;
+    dst.m_offset_map.N0 = src.m_offset_map.N5 ;
+    dst.m_offset_map.N1 = src.m_offset_map.N6 ;
+    dst.m_offset_map.N2 = src.m_offset_map.N7 ;
+    dst.m_offset_map.SR = dst.m_offset_map.N1 * dst.m_offset_map.N2 ;
+    dst.m_ptr_on_device = &src(i0,i1,i2,i3,i4,0,0,0);
+
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+
+  //------------------------------------
+  /** \brief  Extract Rank-4 array from LayoutRight Rank-5 array. */
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const unsigned i0 ,
+                  const ALL & ,
+                  const ALL & ,
+                  const ALL & ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
+                    &&
+                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
+                    &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 5 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank == 4 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 4 )
+                  ), ALL >::type & )
+  {
+    //typedef ViewTraits<DT,DL,DD,DM> traits_type ; // unused
+
+    dst.m_management.decrement( dst.m_ptr_on_device );
+
+    dst.m_management      = src.m_management ;
+    dst.m_offset_map.N0 = src.m_offset_map.N1 ;
+    dst.m_offset_map.N1 = src.m_offset_map.N2 ;
+    dst.m_offset_map.N2 = src.m_offset_map.N3 ;
+    dst.m_offset_map.N3 = src.m_offset_map.N4 ;
+    dst.m_offset_map.SR = dst.m_offset_map.N1 * dst.m_offset_map.N2 *
+                          dst.m_offset_map.N3 ;
+    dst.m_ptr_on_device = &src(i0,0,0,0,0);
+
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+
+  //------------------------------------
+  /** \brief  Extract Rank-4 array from LayoutRight Rank-6 array. */
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const unsigned i0 ,
+                  const unsigned i1 ,
+                  const ALL & ,
+                  const ALL & ,
+                  const ALL & ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
+                    &&
+                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
+                    &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 6 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank == 4 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 4 )
+                  ), ALL >::type & )
+  {
+    //typedef ViewTraits<DT,DL,DD,DM> traits_type ; // unused
+
+    dst.m_management.decrement( dst.m_ptr_on_device );
+
+    dst.m_management      = src.m_management ;
+    dst.m_offset_map.N0 = src.m_offset_map.N2 ;
+    dst.m_offset_map.N1 = src.m_offset_map.N3 ;
+    dst.m_offset_map.N2 = src.m_offset_map.N4 ;
+    dst.m_offset_map.N3 = src.m_offset_map.N5 ;
+    dst.m_offset_map.SR = dst.m_offset_map.N1 * dst.m_offset_map.N2 *
+                          dst.m_offset_map.N3 ;
+    dst.m_ptr_on_device = &src(i0,i1,0,0,0,0);
+
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+
+  //------------------------------------
+  /** \brief  Extract Rank-4 array from LayoutRight Rank-7 array. */
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const unsigned i0 ,
+                  const unsigned i1 ,
+                  const unsigned i2 ,
+                  const ALL & ,
+                  const ALL & ,
+                  const ALL & ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
+                    &&
+                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
+                    &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 7 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank == 4 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 4 )
+                  ), ALL >::type & )
+  {
+    //typedef ViewTraits<DT,DL,DD,DM> traits_type ; // unused
+
+    dst.m_management.decrement( dst.m_ptr_on_device );
+
+    dst.m_management      = src.m_management ;
+    dst.m_offset_map.N0 = src.m_offset_map.N3 ;
+    dst.m_offset_map.N1 = src.m_offset_map.N4 ;
+    dst.m_offset_map.N2 = src.m_offset_map.N5 ;
+    dst.m_offset_map.N3 = src.m_offset_map.N6 ;
+    dst.m_offset_map.SR = dst.m_offset_map.N1 * dst.m_offset_map.N2 *
+                          dst.m_offset_map.N3 ;
+    dst.m_ptr_on_device = &src(i0,i1,i2,0,0,0,0);
+
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+
+  //------------------------------------
+  /** \brief  Extract Rank-4 array from LayoutRight Rank-8 array. */
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const unsigned i0 ,
+                  const unsigned i1 ,
+                  const unsigned i2 ,
+                  const unsigned i3 ,
+                  const ALL & ,
+                  const ALL & ,
+                  const ALL & ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
+                    &&
+                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
+                    &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 8 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank == 4 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 4 )
+                  ), ALL >::type & )
+  {
+    //typedef ViewTraits<DT,DL,DD,DM> traits_type ; // unused
+
+    dst.m_management.decrement( dst.m_ptr_on_device );
+
+    dst.m_management      = src.m_management ;
+    dst.m_offset_map.N0 = src.m_offset_map.N4 ;
+    dst.m_offset_map.N1 = src.m_offset_map.N5 ;
+    dst.m_offset_map.N2 = src.m_offset_map.N6 ;
+    dst.m_offset_map.N3 = src.m_offset_map.N7 ;
+    dst.m_offset_map.SR = dst.m_offset_map.N1 * dst.m_offset_map.N2 *
+                          dst.m_offset_map.N3 ;
+    dst.m_ptr_on_device = &src(i0,i1,i2,i3,0,0,0,0);
+
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+
+  //------------------------------------
+  /** \brief  Extract Rank-5 array from LayoutRight Rank-6 array. */
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const unsigned i0 ,
+                  const ALL & ,
+                  const ALL & ,
+                  const ALL & ,
+                  const ALL & ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
+                    &&
+                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
+                    &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 6 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank == 5 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 5 )
+                  ), ALL >::type & )
+  {
+    //typedef ViewTraits<DT,DL,DD,DM> traits_type ; // unused
+
+    dst.m_management.decrement( dst.m_ptr_on_device );
+
+    dst.m_management      = src.m_management ;
+    dst.m_offset_map.N0 = src.m_offset_map.N1 ;
+    dst.m_offset_map.N1 = src.m_offset_map.N2 ;
+    dst.m_offset_map.N2 = src.m_offset_map.N3 ;
+    dst.m_offset_map.N3 = src.m_offset_map.N4 ;
+    dst.m_offset_map.N4 = src.m_offset_map.N5 ;
+    dst.m_offset_map.SR = dst.m_offset_map.N1 * dst.m_offset_map.N2 *
+                          dst.m_offset_map.N3 * dst.m_offset_map.N4 ;
+    dst.m_ptr_on_device = &src(i0,0,0,0,0,0);
+
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+
+  //------------------------------------
+  /** \brief  Extract Rank-5 array from LayoutRight Rank-7 array. */
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const unsigned i0 ,
+                  const unsigned i1 ,
+                  const ALL & ,
+                  const ALL & ,
+                  const ALL & ,
+                  const ALL & ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
+                    &&
+                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
+                    &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 7 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank == 5 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 5 )
+                  ), ALL >::type & )
+  {
+    //typedef ViewTraits<DT,DL,DD,DM> traits_type ; // unused
+
+    dst.m_management.decrement( dst.m_ptr_on_device );
+
+    dst.m_management      = src.m_management ;
+    dst.m_offset_map.N0 = src.m_offset_map.N2 ;
+    dst.m_offset_map.N1 = src.m_offset_map.N3 ;
+    dst.m_offset_map.N2 = src.m_offset_map.N4 ;
+    dst.m_offset_map.N3 = src.m_offset_map.N5 ;
+    dst.m_offset_map.N4 = src.m_offset_map.N6 ;
+    dst.m_offset_map.SR = dst.m_offset_map.N1 * dst.m_offset_map.N2 *
+                          dst.m_offset_map.N3 * dst.m_offset_map.N4 ;
+    dst.m_ptr_on_device = &src(i0,i1,0,0,0,0,0);
+
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+
+  //------------------------------------
+  /** \brief  Extract Rank-5 array from LayoutRight Rank-8 array. */
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const unsigned i0 ,
+                  const unsigned i1 ,
+                  const unsigned i2 ,
+                  const ALL & ,
+                  const ALL & ,
+                  const ALL & ,
+                  const ALL & ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
+                    &&
+                    is_same< typename ViewTraits<ST,SL,SD,SM>::array_layout , LayoutRight >::value
+                    &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 8 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank == 5 )
+                    &&
+                    ( ViewTraits<DT,DL,DD,DM>::rank_dynamic == 5 )
+                  ), ALL >::type & )
+  {
+    //typedef ViewTraits<DT,DL,DD,DM> traits_type ; // unused
+
+    dst.m_management.decrement( dst.m_ptr_on_device );
+
+    dst.m_management      = src.m_management ;
+    dst.m_offset_map.N0 = src.m_offset_map.N3 ;
+    dst.m_offset_map.N1 = src.m_offset_map.N4 ;
+    dst.m_offset_map.N2 = src.m_offset_map.N5 ;
+    dst.m_offset_map.N3 = src.m_offset_map.N6 ;
+    dst.m_offset_map.N4 = src.m_offset_map.N7 ;
+    dst.m_offset_map.SR = dst.m_offset_map.N1 * dst.m_offset_map.N2 *
+                          dst.m_offset_map.N3 * dst.m_offset_map.N4 ;
+    dst.m_ptr_on_device = &src(i0,i1,i2,0,0,0,0,0);
+
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+
+  //------------------------------------
+
+  template< class DT , class DL , class DD , class DM
+          , class ST , class SL , class SD , class SM
+          , class Type0
+          >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const Type0 & arg0 ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
+                    &&
+                    is_same< typename ViewTraits<DT,DL,DD,DM>::array_layout , LayoutStride >::value
+                    &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 1 )
+                    &&
+                    ( unsigned(ViewTraits<DT,DL,DD,DM>::rank) ==
+                      ( ViewOffsetRange< Type0 >::is_range ? 1u : 0 ) )
+                  )>::type * = 0 )
+  {
+    enum { src_rank = 1 };
+
+    size_t str[2] = {0,0};
+
+    src.m_offset_map.stride( str );
+
+    const size_t offset = ViewOffsetRange< Type0 >::begin( arg0 ) * str[0] ;
+
+    LayoutStride spec ;
+
+    // Collapse dimension for non-ranges
+    if ( ViewOffsetRange< Type0 >::is_range ) {
+      spec.dimension[0] = ViewOffsetRange< Type0 >::dimension( src.m_offset_map.N0 , arg0 );
+      spec.stride[0]    = str[0] ;
+    }
+    else {
+      spec.dimension[0] = 1 ;
+      spec.stride[0]    = 1 ;
+    }
+
+    dst.m_management.decrement( dst.m_ptr_on_device );
+    dst.m_management = src.m_management ;
+    dst.m_offset_map.assign( spec );
+    dst.m_ptr_on_device = src.ptr_on_device() + offset ;
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+
+  template< class DT , class DL , class DD , class DM
+          , class ST , class SL , class SD , class SM
+          , class Type0
+          , class Type1
+          >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const Type0 & arg0 ,
+                  const Type1 & arg1 ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
+                    &&
+                    is_same< typename ViewTraits<DT,DL,DD,DM>::array_layout , LayoutStride >::value
+                    &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 2 )
+                    &&
+                    ( unsigned(ViewTraits<DT,DL,DD,DM>::rank) ==
+                      ( ViewOffsetRange< Type0 >::is_range ? 1u : 0 ) +
+                      ( ViewOffsetRange< Type1 >::is_range ? 1u : 0 ) )
+                  )>::type * = 0 )
+  {
+    enum { src_rank = 2 };
+
+    const bool is_range[ src_rank ] =
+      { ViewOffsetRange< Type0 >::is_range
+      , ViewOffsetRange< Type1 >::is_range
+      };
+
+    const unsigned begin[ src_rank ] =
+      { static_cast<unsigned>(ViewOffsetRange< Type0 >::begin( arg0 ))
+      , static_cast<unsigned>(ViewOffsetRange< Type1 >::begin( arg1 ))
+      };
+
+    size_t stride[9] ;
+
+    src.m_offset_map.stride( stride );
+
+    LayoutStride spec ;
+
+    spec.dimension[0] = ViewOffsetRange< Type0 >::dimension( src.m_offset_map.N0 , arg0 );
+    spec.dimension[1] = ViewOffsetRange< Type1 >::dimension( src.m_offset_map.N1 , arg1 );
+    spec.stride[0]    = stride[0] ;
+    spec.stride[1]    = stride[1] ;
+
+    size_t offset = 0 ;
+
+    // Collapse dimension for non-ranges
+    for ( int i = 0 , j = 0 ; i < int(src_rank) ; ++i ) {
+      spec.dimension[j] = spec.dimension[i] ;
+      spec.stride[j]    = spec.stride[i] ;
+      offset += begin[i] * spec.stride[i] ;
+      if ( is_range[i] ) { ++j ; }
+    }
+
+    dst.m_management.decrement( dst.m_ptr_on_device );
+    dst.m_management = src.m_management ;
+    dst.m_offset_map.assign( spec );
+    dst.m_ptr_on_device = src.ptr_on_device() + offset ;
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+
+  template< class DT , class DL , class DD , class DM
+          , class ST , class SL , class SD , class SM
+          , class Type0
+          , class Type1
+          , class Type2
+          >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const Type0 & arg0 ,
+                  const Type1 & arg1 ,
+                  const Type2 & arg2 ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
+                    &&
+                    is_same< typename ViewTraits<DT,DL,DD,DM>::array_layout , LayoutStride >::value
+                    &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 3 )
+                    &&
+                    ( unsigned(ViewTraits<DT,DL,DD,DM>::rank) ==
+                      ( ViewOffsetRange< Type0 >::is_range ? 1u : 0 ) +
+                      ( ViewOffsetRange< Type1 >::is_range ? 1u : 0 ) +
+                      ( ViewOffsetRange< Type2 >::is_range ? 1u : 0 ) )
+                  )>::type * = 0 )
+  {
+    enum { src_rank = 3 };
+
+    const bool is_range[ src_rank ] =
+      { ViewOffsetRange< Type0 >::is_range
+      , ViewOffsetRange< Type1 >::is_range
+      , ViewOffsetRange< Type2 >::is_range
+      };
+
+    // FIXME (mfh 26 Oct 2014) Should use size_type typedef here
+    // instead of unsigned.  If we did that, the static_casts would be
+    // unnecessary.
+    const unsigned begin[ src_rank ] = {
+      static_cast<unsigned> (ViewOffsetRange< Type0 >::begin (arg0))
+      , static_cast<unsigned> (ViewOffsetRange< Type1 >::begin (arg1))
+      , static_cast<unsigned> (ViewOffsetRange< Type2 >::begin (arg2))
+    };
+
+    // FIXME (mfh 26 Oct 2014) Should use size_type typedef here
+    // instead of unsigned.  If we did that, the static_casts would be
+    // unnecessary.
+    unsigned dim[ src_rank ] = {
+      static_cast<unsigned> (ViewOffsetRange< Type0 >::dimension (src.m_offset_map.N0, arg0))
+      , static_cast<unsigned> (ViewOffsetRange< Type1 >::dimension (src.m_offset_map.N1, arg1))
+      , static_cast<unsigned> (ViewOffsetRange< Type2 >::dimension (src.m_offset_map.N2, arg2))
+    };
+
+    size_t stride[9] = {0,0,0,0,0,0,0,0,0};
+
+    src.m_offset_map.stride( stride );
+
+    LayoutStride spec ;
+
+    size_t offset = 0 ;
+
+    // Collapse dimension for non-ranges
+    for ( int i = 0 , j = 0 ; i < int(src_rank) ; ++i ) {
+      spec.dimension[j] = dim[i] ;
+      spec.stride[j]    = stride[i] ;
+      offset += begin[i] * stride[i] ;
+      if ( is_range[i] ) { ++j ; }
+    }
+
+    dst.m_management.decrement( dst.m_ptr_on_device );
+    dst.m_management = src.m_management ;
+    dst.m_offset_map.assign( spec );
+    dst.m_ptr_on_device = src.ptr_on_device() + offset ;
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+
+  template< class DT , class DL , class DD , class DM
+          , class ST , class SL , class SD , class SM
+          , class Type0
+          , class Type1
+          , class Type2
+          , class Type3
+          >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const Type0 & arg0 ,
+                  const Type1 & arg1 ,
+                  const Type2 & arg2 ,
+                  const Type3 & arg3 ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
+                    &&
+                    is_same< typename ViewTraits<DT,DL,DD,DM>::array_layout , LayoutStride >::value
+                    &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 4 )
+                    &&
+                    ( unsigned(ViewTraits<DT,DL,DD,DM>::rank) ==
+                      ( ViewOffsetRange< Type0 >::is_range ? 1u : 0 ) +
+                      ( ViewOffsetRange< Type1 >::is_range ? 1u : 0 ) +
+                      ( ViewOffsetRange< Type2 >::is_range ? 1u : 0 ) +
+                      ( ViewOffsetRange< Type3 >::is_range ? 1u : 0 ) )
+                  )>::type * = 0 )
+  {
+    enum { src_rank = 4 };
+    const bool is_range[ src_rank ] =
+      { ViewOffsetRange< Type0 >::is_range
+      , ViewOffsetRange< Type1 >::is_range
+      , ViewOffsetRange< Type2 >::is_range
+      , ViewOffsetRange< Type3 >::is_range
+      };
+
+    const unsigned begin[ src_rank ] =
+      { static_cast<unsigned>(ViewOffsetRange< Type0 >::begin( arg0 ))
+      , static_cast<unsigned>(ViewOffsetRange< Type1 >::begin( arg1 ))
+      , static_cast<unsigned>(ViewOffsetRange< Type2 >::begin( arg2 ))
+      , static_cast<unsigned>(ViewOffsetRange< Type3 >::begin( arg3 ))
+      };
+
+    unsigned dim[ src_rank ] =
+      { static_cast<unsigned>(ViewOffsetRange< Type0 >::dimension( src.m_offset_map.N0 , arg0 ))
+      , static_cast<unsigned>(ViewOffsetRange< Type1 >::dimension( src.m_offset_map.N1 , arg1 ))
+      , static_cast<unsigned>(ViewOffsetRange< Type2 >::dimension( src.m_offset_map.N2 , arg2 ))
+      , static_cast<unsigned>(ViewOffsetRange< Type3 >::dimension( src.m_offset_map.N3 , arg3 ))
+      };
+
+    size_t stride[9] = {0,0,0,0,0,0,0,0,0};
+
+    src.m_offset_map.stride( stride );
+
+    LayoutStride spec ;
+
+    size_t offset = 0 ;
+
+    // Collapse dimension for non-ranges
+    for ( int i = 0 , j = 0 ; i < int(src_rank) ; ++i ) {
+      spec.dimension[j] = dim[i] ;
+      spec.stride[j]    = stride[i] ;
+      offset += begin[i] * stride[i] ;
+      if ( is_range[i] ) { ++j ; }
+    }
+
+    dst.m_management.decrement( dst.m_ptr_on_device );
+    dst.m_management = src.m_management ;
+    dst.m_offset_map.assign( spec );
+    dst.m_ptr_on_device = src.ptr_on_device() + offset ;
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+
+  template< class DT , class DL , class DD , class DM
+          , class ST , class SL , class SD , class SM
+          , class Type0
+          , class Type1
+          , class Type2
+          , class Type3
+          , class Type4
+          >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const Type0 & arg0 ,
+                  const Type1 & arg1 ,
+                  const Type2 & arg2 ,
+                  const Type3 & arg3 ,
+                  const Type4 & arg4 ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
+                    &&
+                    is_same< typename ViewTraits<DT,DL,DD,DM>::array_layout , LayoutStride >::value
+                    &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 5 )
+                    &&
+                    ( unsigned(ViewTraits<DT,DL,DD,DM>::rank) ==
+                      ( ViewOffsetRange< Type0 >::is_range ? 1u : 0 ) +
+                      ( ViewOffsetRange< Type1 >::is_range ? 1u : 0 ) +
+                      ( ViewOffsetRange< Type2 >::is_range ? 1u : 0 ) +
+                      ( ViewOffsetRange< Type3 >::is_range ? 1u : 0 ) +
+                      ( ViewOffsetRange< Type4 >::is_range ? 1u : 0 ) )
+                  )>::type * = 0 )
+  {
+    enum { src_rank = 5 };
+    const bool is_range[ src_rank ] =
+      { ViewOffsetRange< Type0 >::is_range
+      , ViewOffsetRange< Type1 >::is_range
+      , ViewOffsetRange< Type2 >::is_range
+      , ViewOffsetRange< Type3 >::is_range
+      , ViewOffsetRange< Type4 >::is_range
+      };
+
+    const unsigned begin[ src_rank ] =
+      { ViewOffsetRange< Type0 >::begin( arg0 )
+      , ViewOffsetRange< Type1 >::begin( arg1 )
+      , ViewOffsetRange< Type2 >::begin( arg2 )
+      , ViewOffsetRange< Type3 >::begin( arg3 )
+      , ViewOffsetRange< Type4 >::begin( arg4 )
+      };
+
+    unsigned dim[ src_rank ] =
+      { ViewOffsetRange< Type0 >::dimension( src.m_offset_map.N0 , arg0 )
+      , ViewOffsetRange< Type1 >::dimension( src.m_offset_map.N1 , arg1 )
+      , ViewOffsetRange< Type2 >::dimension( src.m_offset_map.N2 , arg2 )
+      , ViewOffsetRange< Type3 >::dimension( src.m_offset_map.N3 , arg3 )
+      , ViewOffsetRange< Type4 >::dimension( src.m_offset_map.N4 , arg4 )
+      };
+
+    size_t stride[9] = {0,0,0,0,0,0,0,0,0};
+
+    src.m_offset_map.stride( stride );
+
+    LayoutStride spec ;
+
+    size_t offset = 0 ;
+
+    // Collapse dimension for non-ranges
+    for ( int i = 0 , j = 0 ; i < int(src_rank) ; ++i ) {
+      spec.dimension[j] = dim[i] ;
+      spec.stride[j]    = stride[i] ;
+      offset += begin[i] * stride[i] ;
+      if ( is_range[i] ) { ++j ; }
+    }
+
+    dst.m_management.decrement( dst.m_ptr_on_device );
+    dst.m_management = src.m_management ;
+    dst.m_offset_map.assign( spec );
+    dst.m_ptr_on_device = src.ptr_on_device() + offset ;
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+
+  template< class DT , class DL , class DD , class DM
+          , class ST , class SL , class SD , class SM
+          , class Type0
+          , class Type1
+          , class Type2
+          , class Type3
+          , class Type4
+          , class Type5
+          >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const Type0 & arg0 ,
+                  const Type1 & arg1 ,
+                  const Type2 & arg2 ,
+                  const Type3 & arg3 ,
+                  const Type4 & arg4 ,
+                  const Type5 & arg5 ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
+                    &&
+                    is_same< typename ViewTraits<DT,DL,DD,DM>::array_layout , LayoutStride >::value
+                    &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 6 )
+                    &&
+                    ( unsigned(ViewTraits<DT,DL,DD,DM>::rank) ==
+                      ( ViewOffsetRange< Type0 >::is_range ? 1u : 0 ) +
+                      ( ViewOffsetRange< Type1 >::is_range ? 1u : 0 ) +
+                      ( ViewOffsetRange< Type2 >::is_range ? 1u : 0 ) +
+                      ( ViewOffsetRange< Type3 >::is_range ? 1u : 0 ) +
+                      ( ViewOffsetRange< Type4 >::is_range ? 1u : 0 ) +
+                      ( ViewOffsetRange< Type5 >::is_range ? 1u : 0 ) )
+                  )>::type * = 0 )
+  {
+    enum { src_rank = 6 };
+    const bool is_range[ src_rank ] =
+      { ViewOffsetRange< Type0 >::is_range
+      , ViewOffsetRange< Type1 >::is_range
+      , ViewOffsetRange< Type2 >::is_range
+      , ViewOffsetRange< Type3 >::is_range
+      , ViewOffsetRange< Type4 >::is_range
+      , ViewOffsetRange< Type5 >::is_range
+      };
+
+    const unsigned begin[ src_rank ] =
+      { ViewOffsetRange< Type0 >::begin( arg0 )
+      , ViewOffsetRange< Type1 >::begin( arg1 )
+      , ViewOffsetRange< Type2 >::begin( arg2 )
+      , ViewOffsetRange< Type3 >::begin( arg3 )
+      , ViewOffsetRange< Type4 >::begin( arg4 )
+      , ViewOffsetRange< Type5 >::begin( arg5 )
+      };
+
+    unsigned dim[ src_rank ] =
+      { ViewOffsetRange< Type0 >::dimension( src.m_offset_map.N0 , arg0 )
+      , ViewOffsetRange< Type1 >::dimension( src.m_offset_map.N1 , arg1 )
+      , ViewOffsetRange< Type2 >::dimension( src.m_offset_map.N2 , arg2 )
+      , ViewOffsetRange< Type3 >::dimension( src.m_offset_map.N3 , arg3 )
+      , ViewOffsetRange< Type4 >::dimension( src.m_offset_map.N4 , arg4 )
+      , ViewOffsetRange< Type5 >::dimension( src.m_offset_map.N5 , arg5 )
+      };
+
+    size_t stride[9] = {0,0,0,0,0,0,0,0,0};
+
+    src.m_offset_map.stride( stride );
+
+    LayoutStride spec ;
+
+    size_t offset = 0 ;
+
+    // Collapse dimension for non-ranges
+    for ( int i = 0 , j = 0 ; i < int(src_rank) ; ++i ) {
+      spec.dimension[j] = dim[i] ;
+      spec.stride[j]    = stride[i] ;
+      offset += begin[i] * stride[i] ;
+      if ( is_range[i] ) { ++j ; }
+    }
+
+    dst.m_management.decrement( dst.m_ptr_on_device );
+    dst.m_management = src.m_management ;
+    dst.m_offset_map.assign( spec );
+    dst.m_ptr_on_device = src.ptr_on_device() + offset ;
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+
+  template< class DT , class DL , class DD , class DM
+          , class ST , class SL , class SD , class SM
+          , class Type0
+          , class Type1
+          , class Type2
+          , class Type3
+          , class Type4
+          , class Type5
+          , class Type6
+          >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const Type0 & arg0 ,
+                  const Type1 & arg1 ,
+                  const Type2 & arg2 ,
+                  const Type3 & arg3 ,
+                  const Type4 & arg4 ,
+                  const Type5 & arg5 ,
+                  const Type6 & arg6 ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
+                    &&
+                    is_same< typename ViewTraits<DT,DL,DD,DM>::array_layout , LayoutStride >::value
+                    &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 7 )
+                    &&
+                    ( unsigned(ViewTraits<DT,DL,DD,DM>::rank) ==
+                      ( ViewOffsetRange< Type0 >::is_range ? 1u : 0 ) +
+                      ( ViewOffsetRange< Type1 >::is_range ? 1u : 0 ) +
+                      ( ViewOffsetRange< Type2 >::is_range ? 1u : 0 ) +
+                      ( ViewOffsetRange< Type3 >::is_range ? 1u : 0 ) +
+                      ( ViewOffsetRange< Type4 >::is_range ? 1u : 0 ) +
+                      ( ViewOffsetRange< Type5 >::is_range ? 1u : 0 ) +
+                      ( ViewOffsetRange< Type6 >::is_range ? 1u : 0 ) )
+                  )>::type * = 0 )
+  {
+    enum { src_rank = 7 };
+    const bool is_range[ src_rank ] =
+      { ViewOffsetRange< Type0 >::is_range
+      , ViewOffsetRange< Type1 >::is_range
+      , ViewOffsetRange< Type2 >::is_range
+      , ViewOffsetRange< Type3 >::is_range
+      , ViewOffsetRange< Type4 >::is_range
+      , ViewOffsetRange< Type5 >::is_range
+      , ViewOffsetRange< Type6 >::is_range
+      };
+
+    const unsigned begin[ src_rank ] =
+      { ViewOffsetRange< Type0 >::begin( arg0 )
+      , ViewOffsetRange< Type1 >::begin( arg1 )
+      , ViewOffsetRange< Type2 >::begin( arg2 )
+      , ViewOffsetRange< Type3 >::begin( arg3 )
+      , ViewOffsetRange< Type4 >::begin( arg4 )
+      , ViewOffsetRange< Type5 >::begin( arg5 )
+      , ViewOffsetRange< Type6 >::begin( arg6 )
+      };
+
+    unsigned dim[ src_rank ] =
+      { ViewOffsetRange< Type0 >::dimension( src.m_offset_map.N0 , arg0 )
+      , ViewOffsetRange< Type1 >::dimension( src.m_offset_map.N1 , arg1 )
+      , ViewOffsetRange< Type2 >::dimension( src.m_offset_map.N2 , arg2 )
+      , ViewOffsetRange< Type3 >::dimension( src.m_offset_map.N3 , arg3 )
+      , ViewOffsetRange< Type4 >::dimension( src.m_offset_map.N4 , arg4 )
+      , ViewOffsetRange< Type5 >::dimension( src.m_offset_map.N5 , arg5 )
+      , ViewOffsetRange< Type6 >::dimension( src.m_offset_map.N6 , arg6 )
+      };
+
+    size_t stride[9] = {0,0,0,0,0,0,0,0,0};
+
+    src.m_offset_map.stride( stride );
+
+    LayoutStride spec ;
+
+    size_t offset = 0 ;
+
+    // Collapse dimension for non-ranges
+    for ( int i = 0 , j = 0 ; i < int(src_rank) ; ++i ) {
+      spec.dimension[j] = dim[i] ;
+      spec.stride[j]    = stride[i] ;
+      offset += begin[i] * stride[i] ;
+      if ( is_range[i] ) { ++j ; }
+    }
+
+    dst.m_management.decrement( dst.m_ptr_on_device );
+    dst.m_management = src.m_management ;
+    dst.m_offset_map.assign( spec );
+    dst.m_ptr_on_device = src.ptr_on_device() + offset ;
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+
+  template< class DT , class DL , class DD , class DM
+          , class ST , class SL , class SD , class SM
+          , class Type0
+          , class Type1
+          , class Type2
+          , class Type3
+          , class Type4
+          , class Type5
+          , class Type6
+          , class Type7
+          >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment(       View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const Type0 & arg0 ,
+                  const Type1 & arg1 ,
+                  const Type2 & arg2 ,
+                  const Type3 & arg3 ,
+                  const Type4 & arg4 ,
+                  const Type5 & arg5 ,
+                  const Type6 & arg6 ,
+                  const Type7 & arg7 ,
+                  const typename enable_if< (
+                    ViewAssignable< ViewTraits<DT,DL,DD,DM> , ViewTraits<ST,SL,SD,SM> >::assignable_value
+                    &&
+                    is_same< typename ViewTraits<DT,DL,DD,DM>::array_layout , LayoutStride >::value
+                    &&
+                    ( ViewTraits<ST,SL,SD,SM>::rank == 8 )
+                    &&
+                    ( unsigned(ViewTraits<DT,DL,DD,DM>::rank) ==
+                      ( ViewOffsetRange< Type0 >::is_range ? 1u : 0 ) +
+                      ( ViewOffsetRange< Type1 >::is_range ? 1u : 0 ) +
+                      ( ViewOffsetRange< Type2 >::is_range ? 1u : 0 ) +
+                      ( ViewOffsetRange< Type3 >::is_range ? 1u : 0 ) +
+                      ( ViewOffsetRange< Type4 >::is_range ? 1u : 0 ) +
+                      ( ViewOffsetRange< Type5 >::is_range ? 1u : 0 ) +
+                      ( ViewOffsetRange< Type6 >::is_range ? 1u : 0 ) +
+                      ( ViewOffsetRange< Type7 >::is_range ? 1u : 0 ) )
+                  )>::type * = 0 )
+  {
+    enum { src_rank = 8 };
+
+    const bool is_range[ src_rank ] =
+      { ViewOffsetRange< Type0 >::is_range
+      , ViewOffsetRange< Type1 >::is_range
+      , ViewOffsetRange< Type2 >::is_range
+      , ViewOffsetRange< Type3 >::is_range
+      , ViewOffsetRange< Type4 >::is_range
+      , ViewOffsetRange< Type5 >::is_range
+      , ViewOffsetRange< Type6 >::is_range
+      , ViewOffsetRange< Type7 >::is_range
+      };
+
+    const unsigned begin[ src_rank ] =
+      { ViewOffsetRange< Type0 >::begin( arg0 )
+      , ViewOffsetRange< Type1 >::begin( arg1 )
+      , ViewOffsetRange< Type2 >::begin( arg2 )
+      , ViewOffsetRange< Type3 >::begin( arg3 )
+      , ViewOffsetRange< Type4 >::begin( arg4 )
+      , ViewOffsetRange< Type5 >::begin( arg5 )
+      , ViewOffsetRange< Type6 >::begin( arg6 )
+      , ViewOffsetRange< Type7 >::begin( arg7 )
+      };
+
+    unsigned dim[ src_rank ] =
+      { ViewOffsetRange< Type0 >::dimension( src.m_offset_map.N0 , arg0 )
+      , ViewOffsetRange< Type1 >::dimension( src.m_offset_map.N1 , arg1 )
+      , ViewOffsetRange< Type2 >::dimension( src.m_offset_map.N2 , arg2 )
+      , ViewOffsetRange< Type3 >::dimension( src.m_offset_map.N3 , arg3 )
+      , ViewOffsetRange< Type4 >::dimension( src.m_offset_map.N4 , arg4 )
+      , ViewOffsetRange< Type5 >::dimension( src.m_offset_map.N5 , arg5 )
+      , ViewOffsetRange< Type6 >::dimension( src.m_offset_map.N6 , arg6 )
+      , ViewOffsetRange< Type7 >::dimension( src.m_offset_map.N7 , arg7 )
+      };
+
+    size_t stride[9] = {0,0,0,0,0,0,0,0,0};
+
+    src.m_offset_map.stride( stride );
+
+    LayoutStride spec ;
+
+    size_t offset = 0 ;
+
+    // Collapse dimension for non-ranges
+    for ( int i = 0 , j = 0 ; i < int(src_rank) ; ++i ) {
+      spec.dimension[j] = dim[i] ;
+      spec.stride[j]    = stride[i] ;
+      offset += begin[i] * stride[i] ;
+      if ( is_range[i] ) { ++j ; }
+    }
+
+    dst.m_management.decrement( dst.m_ptr_on_device );
+
+    dst.m_management = src.m_management ;
+
+    dst.m_offset_map.assign( spec );
+
+    dst.m_ptr_on_device = src.ptr_on_device() + offset ;
+
+    dst.m_management.increment( dst.m_ptr_on_device );
+  }
+
+  //------------------------------------
+  /** \brief  Deep copy data from compatible value type, layout, rank, and specialization.
+   *          Check the dimensions and allocation lengths at runtime.
+   */
+  template< class DT , class DL , class DD , class DM ,
+            class ST , class SL , class SD , class SM >
+  inline static
+  void deep_copy( const View<DT,DL,DD,DM,Specialize> & dst ,
+                  const View<ST,SL,SD,SM,Specialize> & src ,
+                  const typename Impl::enable_if<(
+                    Impl::is_same< typename ViewTraits<DT,DL,DD,DM>::value_type ,
+                                   typename ViewTraits<ST,SL,SD,SM>::non_const_value_type >::value
+                    &&
+                    Impl::is_same< typename ViewTraits<DT,DL,DD,DM>::array_layout ,
+                                   typename ViewTraits<ST,SL,SD,SM>::array_layout >::value
+                    &&
+                    ( unsigned(ViewTraits<DT,DL,DD,DM>::rank) == unsigned(ViewTraits<ST,SL,SD,SM>::rank) )
+                  )>::type * = 0 )
+  {
+    typedef typename ViewTraits<DT,DL,DD,DM>::memory_space dst_memory_space ;
+    typedef typename ViewTraits<ST,SL,SD,SM>::memory_space src_memory_space ;
+
+    if ( dst.ptr_on_device() != src.ptr_on_device() ) {
+
+      Impl::assert_shapes_are_equal( dst.m_offset_map , src.m_offset_map );
+
+      const size_t nbytes = dst.m_offset_map.scalar_size * dst.m_offset_map.capacity();
+
+      DeepCopy< dst_memory_space , src_memory_space >( dst.ptr_on_device() , src.ptr_on_device() , nbytes );
+    }
+  }
+};
+
+} /* namespace Impl */
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template< class SrcDataType , class SrcArg1Type , class SrcArg2Type , class SrcArg3Type
+        , class SubArg0_type , class SubArg1_type , class SubArg2_type , class SubArg3_type
+        , class SubArg4_type , class SubArg5_type , class SubArg6_type , class SubArg7_type
+        >
+struct ViewSubview< View< SrcDataType , SrcArg1Type , SrcArg2Type , SrcArg3Type , Impl::ViewDefault >
+                  , SubArg0_type , SubArg1_type , SubArg2_type , SubArg3_type
+                  , SubArg4_type , SubArg5_type , SubArg6_type , SubArg7_type >
+{
+private:
+
+  typedef View< SrcDataType , SrcArg1Type , SrcArg2Type , SrcArg3Type , Impl::ViewDefault >  SrcViewType ;
+
+  enum { V0 = Impl::is_same< SubArg0_type , void >::value ? 1 : 0 };
+  enum { V1 = Impl::is_same< SubArg1_type , void >::value ? 1 : 0 };
+  enum { V2 = Impl::is_same< SubArg2_type , void >::value ? 1 : 0 };
+  enum { V3 = Impl::is_same< SubArg3_type , void >::value ? 1 : 0 };
+  enum { V4 = Impl::is_same< SubArg4_type , void >::value ? 1 : 0 };
+  enum { V5 = Impl::is_same< SubArg5_type , void >::value ? 1 : 0 };
+  enum { V6 = Impl::is_same< SubArg6_type , void >::value ? 1 : 0 };
+  enum { V7 = Impl::is_same< SubArg7_type , void >::value ? 1 : 0 };
+
+  // The source view rank must be equal to the input argument rank
+  // Once a void argument is encountered all subsequent arguments must be void.
+  enum { InputRank =
+    Impl::StaticAssert<( SrcViewType::rank ==
+                         ( V0 ? 0 : (
+                           V1 ? 1 : (
+                           V2 ? 2 : (
+                           V3 ? 3 : (
+                           V4 ? 4 : (
+                           V5 ? 5 : (
+                           V6 ? 6 : (
+                           V7 ? 7 : 8 ))))))) ))
+                       &&
+                       ( SrcViewType::rank ==
+                         ( 8 - ( V0 + V1 + V2 + V3 + V4 + V5 + V6 + V7 ) ) )
+    >::value ? SrcViewType::rank : 0 };
+
+  enum { R0 = Impl::ViewOffsetRange< SubArg0_type >::is_range ? 1 : 0 };
+  enum { R1 = Impl::ViewOffsetRange< SubArg1_type >::is_range ? 1 : 0 };
+  enum { R2 = Impl::ViewOffsetRange< SubArg2_type >::is_range ? 1 : 0 };
+  enum { R3 = Impl::ViewOffsetRange< SubArg3_type >::is_range ? 1 : 0 };
+  enum { R4 = Impl::ViewOffsetRange< SubArg4_type >::is_range ? 1 : 0 };
+  enum { R5 = Impl::ViewOffsetRange< SubArg5_type >::is_range ? 1 : 0 };
+  enum { R6 = Impl::ViewOffsetRange< SubArg6_type >::is_range ? 1 : 0 };
+  enum { R7 = Impl::ViewOffsetRange< SubArg7_type >::is_range ? 1 : 0 };
+
+  enum { OutputRank = unsigned(R0) + unsigned(R1) + unsigned(R2) + unsigned(R3)
+                    + unsigned(R4) + unsigned(R5) + unsigned(R6) + unsigned(R7) };
+
+  // Reverse
+  enum { R0_rev = 0 == InputRank ? 0u : (
+                  1 == InputRank ? unsigned(R0) : (
+                  2 == InputRank ? unsigned(R1) : (
+                  3 == InputRank ? unsigned(R2) : (
+                  4 == InputRank ? unsigned(R3) : (
+                  5 == InputRank ? unsigned(R4) : (
+                  6 == InputRank ? unsigned(R5) : (
+                  7 == InputRank ? unsigned(R6) : unsigned(R7) ))))))) };
+
+  typedef typename SrcViewType::array_layout  SrcViewLayout ;
+
+  // Choose array layout, attempting to preserve original layout if at all possible.
+  typedef typename Impl::if_c<
+     ( // Same Layout IF
+       // OutputRank 0
+       ( OutputRank == 0 )
+       ||
+       // OutputRank 1 or 2, InputLayout Left, Interval 0
+       // because single stride one or second index has a stride.
+       ( OutputRank <= 2 && R0 && Impl::is_same<SrcViewLayout,LayoutLeft>::value )
+       ||
+       // OutputRank 1 or 2, InputLayout Right, Interval [InputRank-1]
+       // because single stride one or second index has a stride.
+       ( OutputRank <= 2 && R0_rev && Impl::is_same<SrcViewLayout,LayoutRight>::value )
+     ), SrcViewLayout , Kokkos::LayoutStride >::type OutputViewLayout ;
+
+  // Choose data type as a purely dynamic rank array to accomodate a runtime range.
+  typedef typename Impl::if_c< OutputRank == 0 , typename SrcViewType::value_type ,
+          typename Impl::if_c< OutputRank == 1 , typename SrcViewType::value_type *,
+          typename Impl::if_c< OutputRank == 2 , typename SrcViewType::value_type **,
+          typename Impl::if_c< OutputRank == 3 , typename SrcViewType::value_type ***,
+          typename Impl::if_c< OutputRank == 4 , typename SrcViewType::value_type ****,
+          typename Impl::if_c< OutputRank == 5 , typename SrcViewType::value_type *****,
+          typename Impl::if_c< OutputRank == 6 , typename SrcViewType::value_type ******,
+          typename Impl::if_c< OutputRank == 7 , typename SrcViewType::value_type *******,
+                                                 typename SrcViewType::value_type ********
+  >::type >::type >::type >::type >::type >::type >::type >::type  OutputData ;
+
+  // Choose space.
+  // If the source view's template arg1 or arg2 is a space then use it,
+  // otherwise use the source view's execution space.
+
+  typedef typename Impl::if_c< Impl::is_space< SrcArg1Type >::value , SrcArg1Type ,
+          typename Impl::if_c< Impl::is_space< SrcArg2Type >::value , SrcArg2Type , typename SrcViewType::execution_space 
+  >::type >::type OutputSpace ;
+
+public:
+
+  // If keeping the layout then match non-data type arguments
+  // else keep execution space and memory traits.
+  typedef typename
+    Impl::if_c< Impl::is_same< SrcViewLayout , OutputViewLayout >::value
+              , Kokkos::View< OutputData , SrcArg1Type , SrcArg2Type , SrcArg3Type , Impl::ViewDefault >
+              , Kokkos::View< OutputData , OutputViewLayout , OutputSpace
+                            , typename SrcViewType::memory_traits
+                            , Impl::ViewDefault >
+              >::type  type ;
+};
+
+} /* namespace Impl */
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+// Construct subview of a Rank 8 view
+template< class DstDataType , class DstArg1Type , class DstArg2Type , class DstArg3Type >
+template< class SrcDataType , class SrcArg1Type , class SrcArg2Type , class SrcArg3Type
+        , class SubArg0_type , class SubArg1_type , class SubArg2_type , class SubArg3_type
+        , class SubArg4_type , class SubArg5_type , class SubArg6_type , class SubArg7_type
+        >
+KOKKOS_INLINE_FUNCTION
+View< DstDataType , DstArg1Type , DstArg2Type , DstArg3Type , Impl::ViewDefault >::
+View( const View< SrcDataType , SrcArg1Type , SrcArg2Type , SrcArg3Type , Impl::ViewDefault > & src
+    , const SubArg0_type & arg0
+    , const SubArg1_type & arg1
+    , const SubArg2_type & arg2
+    , const SubArg3_type & arg3
+    , const SubArg4_type & arg4
+    , const SubArg5_type & arg5
+    , const SubArg6_type & arg6
+    , const SubArg7_type & arg7
+    )
+  : m_ptr_on_device( (typename traits::value_type*) NULL)
+  , m_offset_map()
+  , m_management()
+{
+  // This constructor can only be used to construct a subview
+  // from the source view.  This type must match the subview type
+  // deduced from the source view and subview arguments.
+
+  typedef Impl::ViewSubview< View< SrcDataType , SrcArg1Type , SrcArg2Type , SrcArg3Type , Impl::ViewDefault >
+                           , SubArg0_type , SubArg1_type , SubArg2_type , SubArg3_type
+                           , SubArg4_type , SubArg5_type , SubArg6_type , SubArg7_type >
+    ViewSubviewDeduction ;
+
+  enum { is_a_valid_subview_constructor =
+    Impl::StaticAssert<
+      Impl::is_same< View , typename ViewSubviewDeduction::type >::value
+    >::value
+  };
+
+  if ( is_a_valid_subview_constructor ) {
+
+    typedef Impl::ViewOffsetRange< SubArg0_type > R0 ;
+    typedef Impl::ViewOffsetRange< SubArg1_type > R1 ;
+    typedef Impl::ViewOffsetRange< SubArg2_type > R2 ;
+    typedef Impl::ViewOffsetRange< SubArg3_type > R3 ;
+    typedef Impl::ViewOffsetRange< SubArg4_type > R4 ;
+    typedef Impl::ViewOffsetRange< SubArg5_type > R5 ;
+    typedef Impl::ViewOffsetRange< SubArg6_type > R6 ;
+    typedef Impl::ViewOffsetRange< SubArg7_type > R7 ;
+
+    // 'assign_subview' returns whether the subview offset_map
+    // introduces noncontiguity in the view.
+    const bool introduce_noncontiguity =
+      m_offset_map.assign_subview( src.m_offset_map
+                                 , R0::dimension( src.m_offset_map.N0 , arg0 )
+                                 , R1::dimension( src.m_offset_map.N1 , arg1 )
+                                 , R2::dimension( src.m_offset_map.N2 , arg2 )
+                                 , R3::dimension( src.m_offset_map.N3 , arg3 )
+                                 , R4::dimension( src.m_offset_map.N4 , arg4 )
+                                 , R5::dimension( src.m_offset_map.N5 , arg5 )
+                                 , R6::dimension( src.m_offset_map.N6 , arg6 )
+                                 , R7::dimension( src.m_offset_map.N7 , arg7 )
+                                 );
+
+    if ( m_offset_map.capacity() ) {
+
+      m_management = src.m_management ;
+
+      if ( introduce_noncontiguity ) m_management.set_noncontiguous();
+
+      m_ptr_on_device = src.m_ptr_on_device +
+                        src.m_offset_map( R0::begin( arg0 )
+                                        , R1::begin( arg1 )
+                                        , R2::begin( arg2 )
+                                        , R3::begin( arg3 )
+                                        , R4::begin( arg4 )
+                                        , R5::begin( arg5 )
+                                        , R6::begin( arg6 )
+                                        , R7::begin( arg7 ) );
+      m_management.increment( m_ptr_on_device );
+    }
+  }
+}
+
+// Construct subview of a Rank 7 view
+template< class DstDataType , class DstArg1Type , class DstArg2Type , class DstArg3Type >
+template< class SrcDataType , class SrcArg1Type , class SrcArg2Type , class SrcArg3Type
+        , class SubArg0_type , class SubArg1_type , class SubArg2_type , class SubArg3_type
+        , class SubArg4_type , class SubArg5_type , class SubArg6_type
+        >
+KOKKOS_INLINE_FUNCTION
+View< DstDataType , DstArg1Type , DstArg2Type , DstArg3Type , Impl::ViewDefault >::
+View( const View< SrcDataType , SrcArg1Type , SrcArg2Type , SrcArg3Type , Impl::ViewDefault > & src
+    , const SubArg0_type & arg0
+    , const SubArg1_type & arg1
+    , const SubArg2_type & arg2
+    , const SubArg3_type & arg3
+    , const SubArg4_type & arg4
+    , const SubArg5_type & arg5
+    , const SubArg6_type & arg6
+    )
+  : m_ptr_on_device( (typename traits::value_type*) NULL)
+  , m_offset_map()
+  , m_management()
+{
+  // This constructor can only be used to construct a subview
+  // from the source view.  This type must match the subview type
+  // deduced from the source view and subview arguments.
+
+  typedef Impl::ViewSubview< View< SrcDataType , SrcArg1Type , SrcArg2Type , SrcArg3Type , Impl::ViewDefault >
+                           , SubArg0_type , SubArg1_type , SubArg2_type , SubArg3_type
+                           , SubArg4_type , SubArg5_type , SubArg6_type , void >
+    ViewSubviewDeduction ;
+
+  enum { is_a_valid_subview_constructor =
+    Impl::StaticAssert<
+      Impl::is_same< View , typename ViewSubviewDeduction::type >::value
+    >::value
+  };
+
+  if ( is_a_valid_subview_constructor ) {
+
+    typedef Impl::ViewOffsetRange< SubArg0_type > R0 ;
+    typedef Impl::ViewOffsetRange< SubArg1_type > R1 ;
+    typedef Impl::ViewOffsetRange< SubArg2_type > R2 ;
+    typedef Impl::ViewOffsetRange< SubArg3_type > R3 ;
+    typedef Impl::ViewOffsetRange< SubArg4_type > R4 ;
+    typedef Impl::ViewOffsetRange< SubArg5_type > R5 ;
+    typedef Impl::ViewOffsetRange< SubArg6_type > R6 ;
+
+    // 'assign_subview' returns whether the subview offset_map
+    // introduces noncontiguity in the view.
+    const bool introduce_noncontiguity =
+      m_offset_map.assign_subview( src.m_offset_map
+                                 , R0::dimension( src.m_offset_map.N0 , arg0 )
+                                 , R1::dimension( src.m_offset_map.N1 , arg1 )
+                                 , R2::dimension( src.m_offset_map.N2 , arg2 )
+                                 , R3::dimension( src.m_offset_map.N3 , arg3 )
+                                 , R4::dimension( src.m_offset_map.N4 , arg4 )
+                                 , R5::dimension( src.m_offset_map.N5 , arg5 )
+                                 , R6::dimension( src.m_offset_map.N6 , arg6 )
+                                 , 0
+                                 );
+
+    if ( m_offset_map.capacity() ) {
+
+      m_management = src.m_management ;
+
+      if ( introduce_noncontiguity ) m_management.set_noncontiguous();
+
+      m_ptr_on_device = src.m_ptr_on_device +
+                        src.m_offset_map( R0::begin( arg0 )
+                                        , R1::begin( arg1 )
+                                        , R2::begin( arg2 )
+                                        , R3::begin( arg3 )
+                                        , R4::begin( arg4 )
+                                        , R5::begin( arg5 )
+                                        , R6::begin( arg6 )
+                                        , 0 );
+      m_management.increment( m_ptr_on_device );
+    }
+  }
+}
+
+// Construct subview of a Rank 6 view
+template< class DstDataType , class DstArg1Type , class DstArg2Type , class DstArg3Type >
+template< class SrcDataType , class SrcArg1Type , class SrcArg2Type , class SrcArg3Type
+        , class SubArg0_type , class SubArg1_type , class SubArg2_type , class SubArg3_type
+        , class SubArg4_type , class SubArg5_type
+        >
+KOKKOS_INLINE_FUNCTION
+View< DstDataType , DstArg1Type , DstArg2Type , DstArg3Type , Impl::ViewDefault >::
+View( const View< SrcDataType , SrcArg1Type , SrcArg2Type , SrcArg3Type , Impl::ViewDefault > & src
+    , const SubArg0_type & arg0
+    , const SubArg1_type & arg1
+    , const SubArg2_type & arg2
+    , const SubArg3_type & arg3
+    , const SubArg4_type & arg4
+    , const SubArg5_type & arg5
+    )
+  : m_ptr_on_device( (typename traits::value_type*) NULL)
+  , m_offset_map()
+  , m_management()
+{
+  // This constructor can only be used to construct a subview
+  // from the source view.  This type must match the subview type
+  // deduced from the source view and subview arguments.
+
+  typedef Impl::ViewSubview< View< SrcDataType , SrcArg1Type , SrcArg2Type , SrcArg3Type , Impl::ViewDefault >
+                           , SubArg0_type , SubArg1_type , SubArg2_type , SubArg3_type
+                           , SubArg4_type , SubArg5_type , void , void >
+    ViewSubviewDeduction ;
+
+  enum { is_a_valid_subview_constructor =
+    Impl::StaticAssert<
+      Impl::is_same< View , typename ViewSubviewDeduction::type >::value
+    >::value
+  };
+
+  if ( is_a_valid_subview_constructor ) {
+
+    typedef Impl::ViewOffsetRange< SubArg0_type > R0 ;
+    typedef Impl::ViewOffsetRange< SubArg1_type > R1 ;
+    typedef Impl::ViewOffsetRange< SubArg2_type > R2 ;
+    typedef Impl::ViewOffsetRange< SubArg3_type > R3 ;
+    typedef Impl::ViewOffsetRange< SubArg4_type > R4 ;
+    typedef Impl::ViewOffsetRange< SubArg5_type > R5 ;
+
+    // 'assign_subview' returns whether the subview offset_map
+    // introduces noncontiguity in the view.
+    const bool introduce_noncontiguity =
+      m_offset_map.assign_subview( src.m_offset_map
+                                 , R0::dimension( src.m_offset_map.N0 , arg0 )
+                                 , R1::dimension( src.m_offset_map.N1 , arg1 )
+                                 , R2::dimension( src.m_offset_map.N2 , arg2 )
+                                 , R3::dimension( src.m_offset_map.N3 , arg3 )
+                                 , R4::dimension( src.m_offset_map.N4 , arg4 )
+                                 , R5::dimension( src.m_offset_map.N5 , arg5 )
+                                 , 0
+                                 , 0
+                                 );
+
+    if ( m_offset_map.capacity() ) {
+
+      m_management = src.m_management ;
+
+      if ( introduce_noncontiguity ) m_management.set_noncontiguous();
+
+      m_ptr_on_device = src.m_ptr_on_device +
+                        src.m_offset_map( R0::begin( arg0 )
+                                        , R1::begin( arg1 )
+                                        , R2::begin( arg2 )
+                                        , R3::begin( arg3 )
+                                        , R4::begin( arg4 )
+                                        , R5::begin( arg5 )
+                                        , 0
+                                        , 0 );
+      m_management.increment( m_ptr_on_device );
+    }
+  }
+}
+
+// Construct subview of a Rank 5 view
+template< class DstDataType , class DstArg1Type , class DstArg2Type , class DstArg3Type >
+template< class SrcDataType , class SrcArg1Type , class SrcArg2Type , class SrcArg3Type
+        , class SubArg0_type , class SubArg1_type , class SubArg2_type , class SubArg3_type
+        , class SubArg4_type
+        >
+KOKKOS_INLINE_FUNCTION
+View< DstDataType , DstArg1Type , DstArg2Type , DstArg3Type , Impl::ViewDefault >::
+View( const View< SrcDataType , SrcArg1Type , SrcArg2Type , SrcArg3Type , Impl::ViewDefault > & src
+    , const SubArg0_type & arg0
+    , const SubArg1_type & arg1
+    , const SubArg2_type & arg2
+    , const SubArg3_type & arg3
+    , const SubArg4_type & arg4
+    )
+  : m_ptr_on_device( (typename traits::value_type*) NULL)
+  , m_offset_map()
+  , m_management()
+{
+  // This constructor can only be used to construct a subview
+  // from the source view.  This type must match the subview type
+  // deduced from the source view and subview arguments.
+
+  typedef Impl::ViewSubview< View< SrcDataType , SrcArg1Type , SrcArg2Type , SrcArg3Type , Impl::ViewDefault >
+                           , SubArg0_type , SubArg1_type , SubArg2_type , SubArg3_type
+                           , SubArg4_type , void , void , void >
+    ViewSubviewDeduction ;
+
+  enum { is_a_valid_subview_constructor =
+    Impl::StaticAssert<
+      Impl::is_same< View , typename ViewSubviewDeduction::type >::value
+    >::value
+  };
+
+  if ( is_a_valid_subview_constructor ) {
+
+    typedef Impl::ViewOffsetRange< SubArg0_type > R0 ;
+    typedef Impl::ViewOffsetRange< SubArg1_type > R1 ;
+    typedef Impl::ViewOffsetRange< SubArg2_type > R2 ;
+    typedef Impl::ViewOffsetRange< SubArg3_type > R3 ;
+    typedef Impl::ViewOffsetRange< SubArg4_type > R4 ;
+
+    // 'assign_subview' returns whether the subview offset_map
+    // introduces noncontiguity in the view.
+    const bool introduce_noncontiguity =
+      m_offset_map.assign_subview( src.m_offset_map
+                                 , R0::dimension( src.m_offset_map.N0 , arg0 )
+                                 , R1::dimension( src.m_offset_map.N1 , arg1 )
+                                 , R2::dimension( src.m_offset_map.N2 , arg2 )
+                                 , R3::dimension( src.m_offset_map.N3 , arg3 )
+                                 , R4::dimension( src.m_offset_map.N4 , arg4 )
+                                 , 0
+                                 , 0
+                                 , 0
+                                 );
+
+    if ( m_offset_map.capacity() ) {
+
+      m_management = src.m_management ;
+
+      if ( introduce_noncontiguity ) m_management.set_noncontiguous();
+
+      m_ptr_on_device = src.m_ptr_on_device +
+                        src.m_offset_map( R0::begin( arg0 )
+                                        , R1::begin( arg1 )
+                                        , R2::begin( arg2 )
+                                        , R3::begin( arg3 )
+                                        , R4::begin( arg4 )
+                                        , 0
+                                        , 0
+                                        , 0 );
+      m_management.increment( m_ptr_on_device );
+    }
+  }
+}
+
+// Construct subview of a Rank 4 view
+template< class DstDataType , class DstArg1Type , class DstArg2Type , class DstArg3Type >
+template< class SrcDataType , class SrcArg1Type , class SrcArg2Type , class SrcArg3Type
+        , class SubArg0_type , class SubArg1_type , class SubArg2_type , class SubArg3_type
+        >
+KOKKOS_INLINE_FUNCTION
+View< DstDataType , DstArg1Type , DstArg2Type , DstArg3Type , Impl::ViewDefault >::
+View( const View< SrcDataType , SrcArg1Type , SrcArg2Type , SrcArg3Type , Impl::ViewDefault > & src
+    , const SubArg0_type & arg0
+    , const SubArg1_type & arg1
+    , const SubArg2_type & arg2
+    , const SubArg3_type & arg3
+    )
+  : m_ptr_on_device( (typename traits::value_type*) NULL)
+  , m_offset_map()
+  , m_management()
+{
+  // This constructor can only be used to construct a subview
+  // from the source view.  This type must match the subview type
+  // deduced from the source view and subview arguments.
+
+  typedef Impl::ViewSubview< View< SrcDataType , SrcArg1Type , SrcArg2Type , SrcArg3Type , Impl::ViewDefault >
+                           , SubArg0_type , SubArg1_type , SubArg2_type , SubArg3_type
+                           , void , void , void , void >
+    ViewSubviewDeduction ;
+
+  enum { is_a_valid_subview_constructor =
+    Impl::StaticAssert<
+      Impl::is_same< View , typename ViewSubviewDeduction::type >::value
+    >::value
+  };
+
+  if ( is_a_valid_subview_constructor ) {
+
+    typedef Impl::ViewOffsetRange< SubArg0_type > R0 ;
+    typedef Impl::ViewOffsetRange< SubArg1_type > R1 ;
+    typedef Impl::ViewOffsetRange< SubArg2_type > R2 ;
+    typedef Impl::ViewOffsetRange< SubArg3_type > R3 ;
+
+    // 'assign_subview' returns whether the subview offset_map
+    // introduces noncontiguity in the view.
+    const bool introduce_noncontiguity =
+      m_offset_map.assign_subview( src.m_offset_map
+                                 , R0::dimension( src.m_offset_map.N0 , arg0 )
+                                 , R1::dimension( src.m_offset_map.N1 , arg1 )
+                                 , R2::dimension( src.m_offset_map.N2 , arg2 )
+                                 , R3::dimension( src.m_offset_map.N3 , arg3 )
+                                 , 0
+                                 , 0
+                                 , 0
+                                 , 0
+                                 );
+
+    if ( m_offset_map.capacity() ) {
+
+      m_management = src.m_management ;
+
+      if ( introduce_noncontiguity ) m_management.set_noncontiguous();
+
+      m_ptr_on_device = src.m_ptr_on_device +
+                        src.m_offset_map( R0::begin( arg0 )
+                                        , R1::begin( arg1 )
+                                        , R2::begin( arg2 )
+                                        , R3::begin( arg3 )
+                                        , 0
+                                        , 0
+                                        , 0
+                                        , 0 );
+      m_management.increment( m_ptr_on_device );
+    }
+  }
+}
+
+// Construct subview of a Rank 3 view
+template< class DstDataType , class DstArg1Type , class DstArg2Type , class DstArg3Type >
+template< class SrcDataType , class SrcArg1Type , class SrcArg2Type , class SrcArg3Type
+        , class SubArg0_type , class SubArg1_type , class SubArg2_type
+        >
+KOKKOS_INLINE_FUNCTION
+View< DstDataType , DstArg1Type , DstArg2Type , DstArg3Type , Impl::ViewDefault >::
+View( const View< SrcDataType , SrcArg1Type , SrcArg2Type , SrcArg3Type , Impl::ViewDefault > & src
+    , const SubArg0_type & arg0
+    , const SubArg1_type & arg1
+    , const SubArg2_type & arg2
+    )
+  : m_ptr_on_device( (typename traits::value_type*) NULL)
+  , m_offset_map()
+  , m_management()
+{
+  // This constructor can only be used to construct a subview
+  // from the source view.  This type must match the subview type
+  // deduced from the source view and subview arguments.
+
+  typedef Impl::ViewSubview< View< SrcDataType , SrcArg1Type , SrcArg2Type , SrcArg3Type , Impl::ViewDefault >
+                           , SubArg0_type , SubArg1_type , SubArg2_type , void , void , void , void , void >
+    ViewSubviewDeduction ;
+
+  enum { is_a_valid_subview_constructor =
+    Impl::StaticAssert<
+      Impl::is_same< View , typename ViewSubviewDeduction::type >::value
+    >::value
+  };
+
+  if ( is_a_valid_subview_constructor ) {
+
+    typedef Impl::ViewOffsetRange< SubArg0_type > R0 ;
+    typedef Impl::ViewOffsetRange< SubArg1_type > R1 ;
+    typedef Impl::ViewOffsetRange< SubArg2_type > R2 ;
+
+    // 'assign_subview' returns whether the subview offset_map
+    // introduces noncontiguity in the view.
+    const bool introduce_noncontiguity =
+      m_offset_map.assign_subview( src.m_offset_map
+                                 , R0::dimension( src.m_offset_map.N0 , arg0 )
+                                 , R1::dimension( src.m_offset_map.N1 , arg1 )
+                                 , R2::dimension( src.m_offset_map.N2 , arg2 )
+                                 , 0 , 0 , 0 , 0 , 0);
+
+    if ( m_offset_map.capacity() ) {
+
+      m_management = src.m_management ;
+
+      if ( introduce_noncontiguity ) m_management.set_noncontiguous();
+
+      m_ptr_on_device = src.m_ptr_on_device +
+                        src.m_offset_map( R0::begin( arg0 )
+                                        , R1::begin( arg1 )
+                                        , R2::begin( arg2 )
+                                        , 0 , 0 , 0 , 0 , 0 );
+      m_management.increment( m_ptr_on_device );
+    }
+  }
+}
+
+// Construct subview of a Rank 2 view
+template< class DstDataType , class DstArg1Type , class DstArg2Type , class DstArg3Type >
+template< class SrcDataType , class SrcArg1Type , class SrcArg2Type , class SrcArg3Type
+        , class SubArg0_type , class SubArg1_type
+        >
+KOKKOS_INLINE_FUNCTION
+View< DstDataType , DstArg1Type , DstArg2Type , DstArg3Type , Impl::ViewDefault >::
+View( const View< SrcDataType , SrcArg1Type , SrcArg2Type , SrcArg3Type , Impl::ViewDefault > & src
+    , const SubArg0_type & arg0
+    , const SubArg1_type & arg1
+    )
+  : m_ptr_on_device( (typename traits::value_type*) NULL)
+  , m_offset_map()
+  , m_management()
+{
+  // This constructor can only be used to construct a subview
+  // from the source view.  This type must match the subview type
+  // deduced from the source view and subview arguments.
+
+  typedef Impl::ViewSubview< View< SrcDataType , SrcArg1Type , SrcArg2Type , SrcArg3Type , Impl::ViewDefault >
+                           , SubArg0_type , SubArg1_type , void , void , void , void , void , void >
+    ViewSubviewDeduction ;
+
+  enum { is_a_valid_subview_constructor =
+    Impl::StaticAssert<
+      Impl::is_same< View , typename ViewSubviewDeduction::type >::value
+    >::value
+  };
+
+  if ( is_a_valid_subview_constructor ) {
+
+    typedef Impl::ViewOffsetRange< SubArg0_type > R0 ;
+    typedef Impl::ViewOffsetRange< SubArg1_type > R1 ;
+
+    // 'assign_subview' returns whether the subview offset_map
+    // introduces noncontiguity in the view.
+    const bool introduce_noncontiguity =
+      m_offset_map.assign_subview( src.m_offset_map
+                                 , R0::dimension( src.m_offset_map.N0 , arg0 )
+                                 , R1::dimension( src.m_offset_map.N1 , arg1 )
+                                 , 0 , 0 , 0 , 0 , 0 , 0 );
+
+    if ( m_offset_map.capacity() ) {
+
+      m_management = src.m_management ;
+
+      if ( introduce_noncontiguity ) m_management.set_noncontiguous();
+
+      m_ptr_on_device = src.m_ptr_on_device +
+                        src.m_offset_map( R0::begin( arg0 )
+                                        , R1::begin( arg1 )
+                                        , 0 , 0 , 0 , 0 , 0 , 0 );
+      m_management.increment( m_ptr_on_device );
+    }
+  }
+}
+
+// Construct subview of a Rank 1 view
+template< class DstDataType , class DstArg1Type , class DstArg2Type , class DstArg3Type >
+template< class SrcDataType , class SrcArg1Type , class SrcArg2Type , class SrcArg3Type
+        , class SubArg0_type
+        >
+KOKKOS_INLINE_FUNCTION
+View< DstDataType , DstArg1Type , DstArg2Type , DstArg3Type , Impl::ViewDefault >::
+View( const View< SrcDataType , SrcArg1Type , SrcArg2Type , SrcArg3Type , Impl::ViewDefault > & src
+    , const SubArg0_type & arg0
+    )
+  : m_ptr_on_device( (typename traits::value_type*) NULL)
+  , m_offset_map()
+  , m_management()
+{
+  // This constructor can only be used to construct a subview
+  // from the source view.  This type must match the subview type
+  // deduced from the source view and subview arguments.
+
+  typedef Impl::ViewSubview< View< SrcDataType , SrcArg1Type , SrcArg2Type , SrcArg3Type , Impl::ViewDefault >
+                           , SubArg0_type , void , void , void , void , void , void , void >
+    ViewSubviewDeduction ;
+
+  enum { is_a_valid_subview_constructor =
+    Impl::StaticAssert<
+      Impl::is_same< View , typename ViewSubviewDeduction::type >::value
+    >::value
+  };
+
+  if ( is_a_valid_subview_constructor ) {
+
+    typedef Impl::ViewOffsetRange< SubArg0_type > R0 ;
+
+    // 'assign_subview' returns whether the subview offset_map
+    // introduces noncontiguity in the view.
+    const bool introduce_noncontiguity =
+      m_offset_map.assign_subview( src.m_offset_map
+                                 , R0::dimension( src.m_offset_map.N0 , arg0 )
+                                 , 0 , 0 , 0 , 0 , 0 , 0 , 0 );
+
+    if ( m_offset_map.capacity() ) {
+
+      m_management = src.m_management ;
+
+      if ( introduce_noncontiguity ) m_management.set_noncontiguous();
+
+      m_ptr_on_device = src.m_ptr_on_device +
+                        src.m_offset_map( R0::begin( arg0 )
+                                        , 0 , 0 , 0 , 0 , 0 , 0 , 0 );
+      m_management.increment( m_ptr_on_device );
+    }
+  }
+}
+
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #ifndef KOKKOS_VIEWDEFAULT_HPP */
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewOffset.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewOffset.hpp
new file mode 100755
index 0000000000..1cced4954c
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_ViewOffset.hpp
@@ -0,0 +1,1335 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_VIEWOFFSET_HPP
+#define KOKKOS_VIEWOFFSET_HPP
+
+#include <Kokkos_Pair.hpp>
+#include <Kokkos_Layout.hpp>
+#include <impl/Kokkos_Traits.hpp>
+#include <impl/Kokkos_Shape.hpp>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+struct ALL ;
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos { namespace Impl {
+
+template < class ShapeType , class LayoutType , typename Enable = void >
+struct ViewOffset ;
+
+//----------------------------------------------------------------------------
+// LayoutLeft AND ( 1 >= rank OR 0 == rank_dynamic ) : no padding / striding
+template < class ShapeType >
+struct ViewOffset< ShapeType , LayoutLeft
+                 , typename enable_if<( 1 >= ShapeType::rank
+                                        ||
+                                        0 == ShapeType::rank_dynamic
+                                      )>::type >
+  : public ShapeType
+{
+  typedef size_t     size_type ;
+  typedef ShapeType  shape_type ;
+  typedef LayoutLeft array_layout ;
+
+  enum { has_padding = false };
+
+  template< unsigned R >
+  KOKKOS_INLINE_FUNCTION
+  void assign( size_t n )
+    { assign_shape_dimension<R>( *this , n ); }
+
+  // Return whether the subview introduced noncontiguity
+  template< class S , class L >
+  KOKKOS_INLINE_FUNCTION
+  typename Impl::enable_if<( 0 == shape_type::rank &&
+                             Impl::is_same<L,LayoutLeft>::value
+                           ), bool >::type
+  assign_subview( const ViewOffset<S,L,void> &
+                , const size_t n0
+                , const size_t n1
+                , const size_t n2
+                , const size_t n3
+                , const size_t n4
+                , const size_t n5
+                , const size_t n6
+                , const size_t n7
+                )
+    {
+      return false ; // did not introduce noncontiguity
+    }
+
+  // This subview must be 1 == rank and 1 == rank_dynamic.
+  // The source dimension #0 must be non-zero and all other dimensions are zero.
+  // Return whether the subview introduced noncontiguity
+  template< class S , class L >
+  KOKKOS_INLINE_FUNCTION
+  typename Impl::enable_if<( 1 == shape_type::rank &&
+                             1 == shape_type::rank_dynamic &&
+                             1 <= S::rank &&
+                             Impl::is_same<L,LayoutLeft>::value
+                           ), bool >::type
+  assign_subview( const ViewOffset<S,L,void> &
+                , const size_t n0
+                , const size_t n1
+                , const size_t n2
+                , const size_t n3
+                , const size_t n4
+                , const size_t n5
+                , const size_t n6
+                , const size_t n7
+                )
+    {
+      // n1 .. n7 must be zero
+      shape_type::N0 = n0 ;
+      return false ; // did not introduce noncontiguity
+    }
+
+
+  KOKKOS_INLINE_FUNCTION
+  void assign( size_t n0 , unsigned n1 , unsigned n2 , unsigned n3
+             , unsigned n4 , unsigned n5 , unsigned n6 , unsigned n7
+             , unsigned = 0 )
+    { shape_type::assign( *this , n0, n1, n2, n3, n4, n5, n6, n7 ); }
+
+  template< class ShapeRHS >
+  KOKKOS_INLINE_FUNCTION
+  void assign( const ViewOffset< ShapeRHS , LayoutLeft > & rhs
+             , typename enable_if<( int(ShapeRHS::rank) == int(shape_type::rank)
+                                    &&
+                                    int(ShapeRHS::rank_dynamic) <= int(shape_type::rank_dynamic)
+                                  )>::type * = 0 )
+    { shape_type::assign( *this , rhs.N0, rhs.N1, rhs.N2, rhs.N3, rhs.N4, rhs.N5, rhs.N6, rhs.N7 ); }
+
+  template< class ShapeRHS >
+  KOKKOS_INLINE_FUNCTION
+  void assign( const ViewOffset< ShapeRHS , LayoutRight > & rhs
+             , typename enable_if<( 1 == int(ShapeRHS::rank)
+                                    &&
+                                    1 == int(shape_type::rank)
+                                    &&
+                                    1 == int(shape_type::rank_dynamic)
+                                  )>::type * = 0 )
+    { shape_type::assign( *this , rhs.N0, rhs.N1, rhs.N2, rhs.N3, rhs.N4, rhs.N5, rhs.N6, rhs.N7 ); }
+
+  KOKKOS_INLINE_FUNCTION
+  void set_padding() {}
+
+  KOKKOS_INLINE_FUNCTION
+  size_type cardinality() const
+    { return size_type(shape_type::N0) * shape_type::N1 * shape_type::N2 * shape_type::N3 * shape_type::N4 * shape_type::N5 * shape_type::N6 * shape_type::N7 ; }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type capacity() const
+    { return size_type(shape_type::N0) * shape_type::N1 * shape_type::N2 * shape_type::N3 * shape_type::N4 * shape_type::N5 * shape_type::N6 * shape_type::N7 ; }
+
+  // Stride with [ rank ] value is the total length
+  template< typename iType >
+  KOKKOS_INLINE_FUNCTION
+  void stride( iType * const s ) const
+    {
+      s[0] = 1 ;
+      if ( 0 < shape_type::rank ) { s[1] = shape_type::N0 ; }
+      if ( 1 < shape_type::rank ) { s[2] = s[1] * shape_type::N1 ; }
+      if ( 2 < shape_type::rank ) { s[3] = s[2] * shape_type::N2 ; }
+      if ( 3 < shape_type::rank ) { s[4] = s[3] * shape_type::N3 ; }
+      if ( 4 < shape_type::rank ) { s[5] = s[4] * shape_type::N4 ; }
+      if ( 5 < shape_type::rank ) { s[6] = s[5] * shape_type::N5 ; }
+      if ( 6 < shape_type::rank ) { s[7] = s[6] * shape_type::N6 ; }
+      if ( 7 < shape_type::rank ) { s[8] = s[7] * shape_type::N7 ; }
+    }
+
+  KOKKOS_INLINE_FUNCTION size_type stride_0() const { return 1 ; }
+  KOKKOS_INLINE_FUNCTION size_type stride_1() const { return shape_type::N0 ; }
+  KOKKOS_INLINE_FUNCTION size_type stride_2() const { return shape_type::N0 * shape_type::N1 ; }
+  KOKKOS_INLINE_FUNCTION size_type stride_3() const { return shape_type::N0 * shape_type::N1 * shape_type::N2 ; }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type stride_4() const
+    { return shape_type::N0 * shape_type::N1 * shape_type::N2 * shape_type::N3 ; }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type stride_5() const
+    { return shape_type::N0 * shape_type::N1 * shape_type::N2 * shape_type::N3 * shape_type::N4 ; }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type stride_6() const
+    { return shape_type::N0 * shape_type::N1 * shape_type::N2 * shape_type::N3 * shape_type::N4 * shape_type::N5 ; }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type stride_7() const
+    { return shape_type::N0 * shape_type::N1 * shape_type::N2 * shape_type::N3 * shape_type::N4 * shape_type::N5 * shape_type::N6 ; }
+
+  // rank 1
+  template< typename I0 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  size_type operator()( I0 const & i0 ) const { return i0 ; }
+
+  // rank 2
+  template < typename I0 , typename I1 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  size_type operator()( I0 const & i0 , I1 const & i1 ) const
+    { return i0 + shape_type::N0 * i1 ; }
+
+  //rank 3
+  template <typename I0, typename I1, typename I2>
+  KOKKOS_FORCEINLINE_FUNCTION
+  size_type operator()( I0 const& i0
+                      , I1 const& i1
+                      , I2 const& i2
+                      ) const
+    {
+      return i0 + shape_type::N0 * (
+             i1 + shape_type::N1 * i2 );
+    }
+
+  //rank 4
+  template <typename I0, typename I1, typename I2, typename I3>
+  KOKKOS_FORCEINLINE_FUNCTION
+  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2, I3 const& i3 ) const
+    {
+      return i0 + shape_type::N0 * (
+             i1 + shape_type::N1 * (
+             i2 + shape_type::N2 * i3 ));
+    }
+
+  //rank 5
+  template < typename I0, typename I1, typename I2, typename I3
+            ,typename I4 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2, I3 const& i3, I4 const& i4 ) const
+    {
+      return i0 + shape_type::N0 * (
+             i1 + shape_type::N1 * (
+             i2 + shape_type::N2 * (
+             i3 + shape_type::N3 * i4 )));
+    }
+
+  //rank 6
+  template < typename I0, typename I1, typename I2, typename I3
+            ,typename I4, typename I5 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2, I3 const& i3, I4 const& i4, I5 const& i5 ) const
+    {
+      return i0 + shape_type::N0 * (
+             i1 + shape_type::N1 * (
+             i2 + shape_type::N2 * (
+             i3 + shape_type::N3 * (
+             i4 + shape_type::N4 * i5 ))));
+    }
+
+  //rank 7
+  template < typename I0, typename I1, typename I2, typename I3
+            ,typename I4, typename I5, typename I6 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2, I3 const& i3, I4 const& i4, I5 const& i5, I6 const& i6) const
+  {
+    return i0 + shape_type::N0 * (
+           i1 + shape_type::N1 * (
+           i2 + shape_type::N2 * (
+           i3 + shape_type::N3 * (
+           i4 + shape_type::N4 * (
+           i5 + shape_type::N5 * i6 )))));
+  }
+
+  //rank 8
+  template < typename I0, typename I1, typename I2, typename I3
+            ,typename I4, typename I5, typename I6, typename I7 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2, I3 const& i3, I4 const& i4, I5 const& i5, I6 const& i6, I7 const& i7) const
+  {
+    return i0 + shape_type::N0 * (
+           i1 + shape_type::N1 * (
+           i2 + shape_type::N2 * (
+           i3 + shape_type::N3 * (
+           i4 + shape_type::N4 * (
+           i5 + shape_type::N5 * (
+           i6 + shape_type::N6 * i7 ))))));
+  }
+};
+
+//----------------------------------------------------------------------------
+// LayoutLeft AND ( 1 < rank AND 0 < rank_dynamic ) : has padding / striding
+template < class ShapeType >
+struct ViewOffset< ShapeType , LayoutLeft
+                 , typename enable_if<( 1 < ShapeType::rank
+                                        &&
+                                        0 < ShapeType::rank_dynamic
+                                      )>::type >
+  : public ShapeType
+{
+  typedef size_t     size_type ;
+  typedef ShapeType  shape_type ;
+  typedef LayoutLeft array_layout ;
+
+  enum { has_padding = true };
+
+  size_type S0 ;
+
+  // This subview must be 2 == rank and 2 == rank_dynamic
+  // due to only having stride #0.
+  // The source dimension #0 must be non-zero for stride-one leading dimension.
+  // If source is rank deficient then set to zero.
+  // Return whether the subview introduced noncontiguity
+  template< class S , class L >
+  KOKKOS_INLINE_FUNCTION
+  typename Impl::enable_if<( 2 == shape_type::rank &&
+                             2 == shape_type::rank_dynamic &&
+                             2 <= S::rank &&
+                             Impl::is_same<L,LayoutLeft>::value
+                           ), bool >::type
+  assign_subview( const ViewOffset<S,L,void> & rhs
+                , const size_t n0
+                , const size_t n1
+                , const size_t n2
+                , const size_t n3
+                , const size_t n4
+                , const size_t n5
+                , const size_t n6
+                , const size_t n7
+                )
+    {
+      // N0 = n0 ;
+      // N1 = second non-zero dimension
+      // S0 = stride for second non-zero dimension
+      shape_type::N0 = 0 ;
+      shape_type::N1 = 0 ;
+      S0 = 0 ;
+
+      if ( 0 == n0 ) {}
+      else if (                n1 ) { shape_type::N0 = n0 ; shape_type::N1 = n1 ; S0 = rhs.stride_1(); }
+      else if ( 2 < S::rank && n2 ) { shape_type::N0 = n0 ; shape_type::N1 = n2 ; S0 = rhs.stride_2(); }
+      else if ( 3 < S::rank && n3 ) { shape_type::N0 = n0 ; shape_type::N1 = n3 ; S0 = rhs.stride_3(); }
+      else if ( 4 < S::rank && n4 ) { shape_type::N0 = n0 ; shape_type::N1 = n4 ; S0 = rhs.stride_4(); }
+      else if ( 5 < S::rank && n5 ) { shape_type::N0 = n0 ; shape_type::N1 = n5 ; S0 = rhs.stride_5(); }
+      else if ( 6 < S::rank && n6 ) { shape_type::N0 = n0 ; shape_type::N1 = n6 ; S0 = rhs.stride_6(); }
+      else if ( 7 < S::rank && n7 ) { shape_type::N0 = n0 ; shape_type::N1 = n7 ; S0 = rhs.stride_7(); }
+
+      // Introduce noncontiguity if change the first dimension
+      // or took a range of a dimension after the second.
+      return ( size_t(shape_type::N0) != size_t(rhs.N0) ) || ( 0 == n1 );
+    }
+
+
+  template< unsigned R >
+  KOKKOS_INLINE_FUNCTION
+  void assign( size_t n )
+    { assign_shape_dimension<R>( *this , n ); }
+
+
+  KOKKOS_INLINE_FUNCTION
+  void assign( size_t n0 , unsigned n1 , unsigned n2 , unsigned n3
+             , unsigned n4 , unsigned n5 , unsigned n6 , unsigned n7
+             , unsigned = 0 )
+    { shape_type::assign( *this , n0, n1, n2, n3, n4, n5, n6, n7 ); S0 = shape_type::N0 ; }
+
+  template< class ShapeRHS >
+  KOKKOS_INLINE_FUNCTION
+  void assign( const ViewOffset< ShapeRHS , LayoutLeft > & rhs
+             , typename enable_if<( int(ShapeRHS::rank) == int(shape_type::rank)
+                                    &&
+                                    int(ShapeRHS::rank_dynamic) <= int(shape_type::rank_dynamic)
+                                    &&
+                                    int(ShapeRHS::rank_dynamic) == 0
+                                  )>::type * = 0 )
+    {
+      shape_type::assign( *this , rhs.N0, rhs.N1, rhs.N2, rhs.N3, rhs.N4, rhs.N5, rhs.N6, rhs.N7 );
+      S0 = shape_type::N0 ; // No padding when dynamic_rank == 0
+    }
+
+  template< class ShapeRHS >
+  KOKKOS_INLINE_FUNCTION
+  void assign( const ViewOffset< ShapeRHS , LayoutLeft > & rhs
+             , typename enable_if<( int(ShapeRHS::rank) == int(shape_type::rank)
+                                    &&
+                                    int(ShapeRHS::rank_dynamic) <= int(shape_type::rank_dynamic)
+                                    &&
+                                    int(ShapeRHS::rank_dynamic) > 0
+                                  )>::type * = 0 )
+    {
+      shape_type::assign( *this , rhs.N0, rhs.N1, rhs.N2, rhs.N3, rhs.N4, rhs.N5, rhs.N6, rhs.N7 );
+      S0 = rhs.S0 ; // possibly padding when dynamic rank > 0
+    }
+
+  KOKKOS_INLINE_FUNCTION
+  void set_padding()
+    {
+      enum { div   = MEMORY_ALIGNMENT / shape_type::scalar_size };
+      enum { mod   = MEMORY_ALIGNMENT % shape_type::scalar_size };
+      enum { align = 0 == mod ? div : 0 };
+
+      if ( align && MEMORY_ALIGNMENT_THRESHOLD * align < S0 ) {
+
+        const size_type count_mod = S0 % ( div ? div : 1 );
+
+        if ( count_mod ) { S0 += align - count_mod ; }
+      }
+    }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type cardinality() const
+    { return size_type(shape_type::N0) * shape_type::N1 * shape_type::N2 * shape_type::N3 * shape_type::N4 * shape_type::N5 * shape_type::N6 * shape_type::N7 ; }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type capacity() const
+    { return size_type(S0) * shape_type::N1 * shape_type::N2 * shape_type::N3 * shape_type::N4 * shape_type::N5 * shape_type::N6 * shape_type::N7 ; }
+
+  // Stride with [ rank ] as total length
+  template< typename iType >
+  KOKKOS_INLINE_FUNCTION
+  void stride( iType * const s ) const
+    {
+      s[0] = 1 ;
+      if ( 0 < shape_type::rank ) { s[1] = S0 ; }
+      if ( 1 < shape_type::rank ) { s[2] = s[1] * shape_type::N1 ; }
+      if ( 2 < shape_type::rank ) { s[3] = s[2] * shape_type::N2 ; }
+      if ( 3 < shape_type::rank ) { s[4] = s[3] * shape_type::N3 ; }
+      if ( 4 < shape_type::rank ) { s[5] = s[4] * shape_type::N4 ; }
+      if ( 5 < shape_type::rank ) { s[6] = s[5] * shape_type::N5 ; }
+      if ( 6 < shape_type::rank ) { s[7] = s[6] * shape_type::N6 ; }
+      if ( 7 < shape_type::rank ) { s[8] = s[7] * shape_type::N6 ; }
+    }
+
+  KOKKOS_INLINE_FUNCTION size_type stride_0() const { return 1 ; }
+  KOKKOS_INLINE_FUNCTION size_type stride_1() const { return S0 ; }
+  KOKKOS_INLINE_FUNCTION size_type stride_2() const { return S0 * shape_type::N1 ; }
+  KOKKOS_INLINE_FUNCTION size_type stride_3() const { return S0 * shape_type::N1 * shape_type::N2 ; }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type stride_4() const
+    { return S0 * shape_type::N1 * shape_type::N2 * shape_type::N3 ; }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type stride_5() const
+    { return S0 * shape_type::N1 * shape_type::N2 * shape_type::N3 * shape_type::N4 ; }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type stride_6() const
+    { return S0 * shape_type::N1 * shape_type::N2 * shape_type::N3 * shape_type::N4 * shape_type::N5 ; }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type stride_7() const
+    { return S0 * shape_type::N1 * shape_type::N2 * shape_type::N3 * shape_type::N4 * shape_type::N5 * shape_type::N6 ; }
+
+  // rank 2
+  template < typename I0 , typename I1 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  size_type operator()( I0 const & i0 , I1 const & i1) const
+    { return i0 + S0 * i1 ; }
+
+  //rank 3
+  template <typename I0, typename I1, typename I2>
+  KOKKOS_FORCEINLINE_FUNCTION
+  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2 ) const
+    {
+      return i0 + S0 * (
+             i1 + shape_type::N1 * i2 );
+    }
+
+  //rank 4
+  template <typename I0, typename I1, typename I2, typename I3>
+  KOKKOS_FORCEINLINE_FUNCTION
+  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2, I3 const& i3 ) const
+    {
+      return i0 + S0 * (
+             i1 + shape_type::N1 * (
+             i2 + shape_type::N2 * i3 ));
+    }
+
+  //rank 5
+  template < typename I0, typename I1, typename I2, typename I3
+            ,typename I4 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2, I3 const& i3, I4 const& i4 ) const
+    {
+      return i0 + S0 * (
+             i1 + shape_type::N1 * (
+             i2 + shape_type::N2 * (
+             i3 + shape_type::N3 * i4 )));
+    }
+
+  //rank 6
+  template < typename I0, typename I1, typename I2, typename I3
+            ,typename I4, typename I5 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2, I3 const& i3, I4 const& i4, I5 const& i5 ) const
+    {
+      return i0 + S0 * (
+             i1 + shape_type::N1 * (
+             i2 + shape_type::N2 * (
+             i3 + shape_type::N3 * (
+             i4 + shape_type::N4 * i5 ))));
+    }
+
+  //rank 7
+  template < typename I0, typename I1, typename I2, typename I3
+            ,typename I4, typename I5, typename I6 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2, I3 const& i3, I4 const& i4, I5 const& i5, I6 const& i6 ) const
+  {
+    return i0 + S0 * (
+           i1 + shape_type::N1 * (
+           i2 + shape_type::N2 * (
+           i3 + shape_type::N3 * (
+           i4 + shape_type::N4 * (
+           i5 + shape_type::N5 * i6 )))));
+  }
+
+  //rank 8
+  template < typename I0, typename I1, typename I2, typename I3
+            ,typename I4, typename I5, typename I6, typename I7 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2, I3 const& i3, I4 const& i4, I5 const& i5, I6 const& i6, I7 const& i7 ) const
+  {
+    return i0 + S0 * (
+           i1 + shape_type::N1 * (
+           i2 + shape_type::N2 * (
+           i3 + shape_type::N3 * (
+           i4 + shape_type::N4 * (
+           i5 + shape_type::N5 * (
+           i6 + shape_type::N6 * i7 ))))));
+  }
+};
+
+//----------------------------------------------------------------------------
+// LayoutRight AND ( 1 >= rank OR 1 >= rank_dynamic ) : no padding / striding
+template < class ShapeType >
+struct ViewOffset< ShapeType , LayoutRight
+                 , typename enable_if<( 1 >= ShapeType::rank
+                                        ||
+                                        1 >= ShapeType::rank_dynamic
+                                      )>::type >
+  : public ShapeType
+{
+  typedef size_t       size_type;
+  typedef ShapeType    shape_type;
+  typedef LayoutRight  array_layout ;
+
+  enum { has_padding = false };
+
+  // This subview must be 1 == rank and 1 == rank_dynamic
+  // The source view's last dimension must be non-zero
+  // Return whether the subview introduced noncontiguity
+  template< class S , class L >
+  KOKKOS_INLINE_FUNCTION
+  typename Impl::enable_if<( 0 == shape_type::rank &&
+                             Impl::is_same<L,LayoutRight>::value
+                           ), bool >::type
+  assign_subview( const ViewOffset<S,L,void> &
+                , const size_t n0
+                , const size_t n1
+                , const size_t n2
+                , const size_t n3
+                , const size_t n4
+                , const size_t n5
+                , const size_t n6
+                , const size_t n7
+                )
+    { return false ; }
+
+  // This subview must be 1 == rank and 1 == rank_dynamic
+  // The source view's last dimension must be non-zero
+  // Return whether the subview introduced noncontiguity
+  template< class S , class L >
+  KOKKOS_INLINE_FUNCTION
+  typename Impl::enable_if<( 1 == shape_type::rank &&
+                             1 == shape_type::rank_dynamic &&
+                             1 <= S::rank &&
+                             Impl::is_same<L,LayoutRight>::value
+                           ), bool >::type
+  assign_subview( const ViewOffset<S,L,void> &
+                , const size_t n0
+                , const size_t n1
+                , const size_t n2
+                , const size_t n3
+                , const size_t n4
+                , const size_t n5
+                , const size_t n6
+                , const size_t n7
+                )
+    {
+      shape_type::N0 = S::rank == 1 ? n0 : (
+                       S::rank == 2 ? n1 : (
+                       S::rank == 3 ? n2 : (
+                       S::rank == 4 ? n3 : (
+                       S::rank == 5 ? n4 : (
+                       S::rank == 6 ? n5 : (
+                       S::rank == 7 ? n6 : n7 ))))));
+      // should have n0 .. n_(rank-2) equal zero
+      return false ;
+    }
+
+  template< unsigned R >
+  KOKKOS_INLINE_FUNCTION
+  void assign( unsigned n )
+    { assign_shape_dimension<R>( *this , n ); }
+
+  KOKKOS_INLINE_FUNCTION
+  void assign( unsigned n0 , unsigned n1 , unsigned n2 , unsigned n3
+             , unsigned n4 , unsigned n5 , unsigned n6 , unsigned n7
+             , unsigned = 0 )
+    { shape_type::assign( *this , n0, n1, n2, n3, n4, n5, n6, n7 ); }
+
+  template< class ShapeRHS >
+  KOKKOS_INLINE_FUNCTION
+  void assign( const ViewOffset< ShapeRHS , LayoutRight > & rhs
+             , typename enable_if<( int(ShapeRHS::rank) == int(shape_type::rank)
+                                    &&
+                                    int(ShapeRHS::rank_dynamic) <= int(shape_type::rank_dynamic)
+                                  )>::type * = 0 )
+    { shape_type::assign( *this , rhs.N0, rhs.N1, rhs.N2, rhs.N3, rhs.N4, rhs.N5, rhs.N6, rhs.N7 ); }
+
+  template< class ShapeRHS >
+  KOKKOS_INLINE_FUNCTION
+  void assign( const ViewOffset< ShapeRHS , LayoutLeft > & rhs
+             , typename enable_if<( 1 == int(ShapeRHS::rank)
+                                    &&
+                                    1 == int(shape_type::rank)
+                                    &&
+                                    1 == int(shape_type::rank_dynamic)
+                                  )>::type * = 0 )
+    { shape_type::assign( *this , rhs.N0, rhs.N1, rhs.N2, rhs.N3, rhs.N4, rhs.N5, rhs.N6, rhs.N7 ); }
+
+  KOKKOS_INLINE_FUNCTION
+  void set_padding() {}
+
+  KOKKOS_INLINE_FUNCTION
+  size_type cardinality() const
+    { return size_type(shape_type::N0) * shape_type::N1 * shape_type::N2 * shape_type::N3 * shape_type::N4 * shape_type::N5 * shape_type::N6 * shape_type::N7 ; }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type capacity() const
+    { return size_type(shape_type::N0) * shape_type::N1 * shape_type::N2 * shape_type::N3 * shape_type::N4 * shape_type::N5 * shape_type::N6 * shape_type::N7 ; }
+
+  size_type stride_R() const
+    {
+      return size_type(shape_type::N1) * shape_type::N2 * shape_type::N3 *
+             shape_type::N4 * shape_type::N5 * shape_type::N6 * shape_type::N7 ;
+    };
+
+  // Stride with [rank] as total length
+  template< typename iType >
+  KOKKOS_INLINE_FUNCTION
+  void stride( iType * const s ) const
+    {
+      size_type n = 1 ;
+      if ( 7 < shape_type::rank ) { s[7] = n ; n *= shape_type::N7 ; }
+      if ( 6 < shape_type::rank ) { s[6] = n ; n *= shape_type::N6 ; }
+      if ( 5 < shape_type::rank ) { s[5] = n ; n *= shape_type::N5 ; }
+      if ( 4 < shape_type::rank ) { s[4] = n ; n *= shape_type::N4 ; }
+      if ( 3 < shape_type::rank ) { s[3] = n ; n *= shape_type::N3 ; }
+      if ( 2 < shape_type::rank ) { s[2] = n ; n *= shape_type::N2 ; }
+      if ( 1 < shape_type::rank ) { s[1] = n ; n *= shape_type::N1 ; }
+      if ( 0 < shape_type::rank ) { s[0] = n ; }
+      s[shape_type::rank] = n * shape_type::N0 ;
+    }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type stride_7() const { return 1 ; }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type stride_6() const { return shape_type::N7 ; }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type stride_5() const { return shape_type::N7 * shape_type::N6 ; }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type stride_4() const { return shape_type::N7 * shape_type::N6 * shape_type::N5 ; }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type stride_3() const { return shape_type::N7 * shape_type::N6 * shape_type::N5 * shape_type::N4 ; }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type stride_2() const { return shape_type::N7 * shape_type::N6 * shape_type::N5 * shape_type::N4 * shape_type::N3 ; }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type stride_1() const { return shape_type::N7 * shape_type::N6 * shape_type::N5 * shape_type::N4 * shape_type::N3 * shape_type::N2 ; }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type stride_0() const { return shape_type::N7 * shape_type::N6 * shape_type::N5 * shape_type::N4 * shape_type::N3 * shape_type::N2 * shape_type::N1 ; }
+
+  // rank 2
+  template <typename I0, typename I1>
+  KOKKOS_FORCEINLINE_FUNCTION
+  size_type operator()( I0 const& i0, I1 const& i1 ) const
+    {
+      return i1 + shape_type::N1 * i0 ;
+    }
+
+  template <typename I0, typename I1, typename I2>
+  KOKKOS_FORCEINLINE_FUNCTION
+  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2 ) const
+    {
+      return i2 + shape_type::N2 * (
+             i1 + shape_type::N1 * ( i0 ));
+    }
+
+  template <typename I0, typename I1, typename I2, typename I3>
+  KOKKOS_FORCEINLINE_FUNCTION
+  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2 , I3 const& i3 ) const
+    {
+      return i3 + shape_type::N3 * (
+             i2 + shape_type::N2 * (
+             i1 + shape_type::N1 * ( i0 )));
+    }
+
+  template < typename I0, typename I1, typename I2, typename I3
+            ,typename I4 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2 , I3 const& i3, I4 const& i4 ) const
+    {
+      return i4 + shape_type::N4 * (
+             i3 + shape_type::N3 * (
+             i2 + shape_type::N2 * (
+             i1 + shape_type::N1 * ( i0 ))));
+    }
+
+  template < typename I0, typename I1, typename I2, typename I3
+            ,typename I4, typename I5 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2 , I3 const& i3, I4 const& i4, I5 const& i5 ) const
+  {
+    return i5 + shape_type::N5 * (
+           i4 + shape_type::N4 * (
+           i3 + shape_type::N3 * (
+           i2 + shape_type::N2 * (
+           i1 + shape_type::N1 * ( i0 )))));
+  }
+
+  template < typename I0, typename I1, typename I2, typename I3
+            ,typename I4, typename I5, typename I6 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2 , I3 const& i3, I4 const& i4, I5 const& i5, I6 const& i6 ) const
+  {
+    return i6 + shape_type::N6 * (
+           i5 + shape_type::N5 * (
+           i4 + shape_type::N4 * (
+           i3 + shape_type::N3 * (
+           i2 + shape_type::N2 * (
+           i1 + shape_type::N1 * ( i0 ))))));
+  }
+
+  template < typename I0, typename I1, typename I2, typename I3
+            ,typename I4, typename I5, typename I6, typename I7 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2 , I3 const& i3, I4 const& i4, I5 const& i5, I6 const& i6, I7 const& i7 ) const
+  {
+    return i7 + shape_type::N7 * (
+           i6 + shape_type::N6 * (
+           i5 + shape_type::N5 * (
+           i4 + shape_type::N4 * (
+           i3 + shape_type::N3 * (
+           i2 + shape_type::N2 * (
+           i1 + shape_type::N1 * ( i0 )))))));
+  }
+};
+
+//----------------------------------------------------------------------------
+// LayoutRight AND ( 1 < rank AND 1 < rank_dynamic ) : has padding / striding
+template < class ShapeType >
+struct ViewOffset< ShapeType , LayoutRight
+                 , typename enable_if<( 1 < ShapeType::rank
+                                        &&
+                                        1 < ShapeType::rank_dynamic
+                                      )>::type >
+  : public ShapeType
+{
+  typedef size_t       size_type;
+  typedef ShapeType    shape_type;
+  typedef LayoutRight  array_layout ;
+
+  enum { has_padding = true };
+
+  size_type SR ;
+
+  // This subview must be 2 == rank and 2 == rank_dynamic
+  // due to only having stride #(rank-1).
+  // The source dimension #(rank-1) must be non-zero for stride-one leading dimension.
+  // If source is rank deficient then set to zero.
+  // Return whether the subview introduced noncontiguity
+  template< class S , class L >
+  KOKKOS_INLINE_FUNCTION
+  typename Impl::enable_if<( 2 == shape_type::rank &&
+                             2 == shape_type::rank_dynamic &&
+                             2 <= S::rank &&
+                             Impl::is_same<L,LayoutRight>::value
+                           ), bool >::type
+  assign_subview( const ViewOffset<S,L,void> & rhs
+                , const size_t n0
+                , const size_t n1
+                , const size_t n2
+                , const size_t n3
+                , const size_t n4
+                , const size_t n5
+                , const size_t n6
+                , const size_t n7
+                )
+    {
+      const size_type nR = S::rank == 2 ? n1 : (
+                           S::rank == 3 ? n2 : (
+                           S::rank == 4 ? n3 : (
+                           S::rank == 5 ? n4 : (
+                           S::rank == 6 ? n5 : (
+                           S::rank == 7 ? n6 : n7 )))));
+
+      // N0 = first non-zero-dimension
+      // N1 = last non-zero dimension
+      // SR = stride for second non-zero dimension
+      shape_type::N0 = 0 ;
+      shape_type::N1 = 0 ;
+      SR = 0 ;
+
+      if ( 0 == nR ) {}
+      else if (                n0 ) { shape_type::N0 = n0 ; shape_type::N1 = nR ; SR = rhs.stride_0(); }
+      else if ( 2 < S::rank && n1 ) { shape_type::N0 = n1 ; shape_type::N1 = nR ; SR = rhs.stride_1(); }
+      else if ( 3 < S::rank && n2 ) { shape_type::N0 = n2 ; shape_type::N1 = nR ; SR = rhs.stride_2(); }
+      else if ( 4 < S::rank && n3 ) { shape_type::N0 = n3 ; shape_type::N1 = nR ; SR = rhs.stride_3(); }
+      else if ( 5 < S::rank && n4 ) { shape_type::N0 = n4 ; shape_type::N1 = nR ; SR = rhs.stride_4(); }
+      else if ( 6 < S::rank && n5 ) { shape_type::N0 = n5 ; shape_type::N1 = nR ; SR = rhs.stride_5(); }
+      else if ( 7 < S::rank && n6 ) { shape_type::N0 = n6 ; shape_type::N1 = nR ; SR = rhs.stride_6(); }
+
+      // Introduce noncontiguous if change the last dimension
+      // or take a range of a dimension other than the second-to-last dimension.
+
+      return 2 == S::rank ? ( size_t(shape_type::N1) != size_t(rhs.N1) || 0 == n0 ) : (
+             3 == S::rank ? ( size_t(shape_type::N1) != size_t(rhs.N2) || 0 == n1 ) : (
+             4 == S::rank ? ( size_t(shape_type::N1) != size_t(rhs.N3) || 0 == n2 ) : (
+             5 == S::rank ? ( size_t(shape_type::N1) != size_t(rhs.N4) || 0 == n3 ) : (
+             6 == S::rank ? ( size_t(shape_type::N1) != size_t(rhs.N5) || 0 == n4 ) : (
+             7 == S::rank ? ( size_t(shape_type::N1) != size_t(rhs.N6) || 0 == n5 ) : (
+                            ( size_t(shape_type::N1) != size_t(rhs.N7) || 0 == n6 ) ))))));
+    }
+
+  template< unsigned R >
+  KOKKOS_INLINE_FUNCTION
+  void assign( unsigned n )
+    { assign_shape_dimension<R>( *this , n ); }
+
+  KOKKOS_INLINE_FUNCTION
+  void assign( unsigned n0 , unsigned n1 , unsigned n2 , unsigned n3
+             , unsigned n4 , unsigned n5 , unsigned n6 , unsigned n7
+             , unsigned = 0 )
+    {
+      shape_type::assign( *this , n0, n1, n2, n3, n4, n5, n6, n7 );
+      SR = size_type(shape_type::N1) * shape_type::N2 * shape_type::N3 * shape_type::N4 * shape_type::N5 * shape_type::N6 * shape_type::N7 ;
+    }
+
+  template< class ShapeRHS >
+  KOKKOS_INLINE_FUNCTION
+  void assign( const ViewOffset< ShapeRHS , LayoutRight > & rhs
+             , typename enable_if<( int(ShapeRHS::rank) == int(shape_type::rank)
+                                    &&
+                                    int(ShapeRHS::rank_dynamic) <= int(shape_type::rank_dynamic)
+                                    &&
+                                    int(ShapeRHS::rank_dynamic) <= 1
+                                  )>::type * = 0 )
+    {
+      shape_type::assign( *this , rhs.N0, rhs.N1, rhs.N2, rhs.N3, rhs.N4, rhs.N5, rhs.N6, rhs.N7 );
+      SR = shape_type::N1 * shape_type::N2 * shape_type::N3 * shape_type::N4 * shape_type::N5 * shape_type::N6 * shape_type::N7 ;
+    }
+
+  template< class ShapeRHS >
+  KOKKOS_INLINE_FUNCTION
+  void assign( const ViewOffset< ShapeRHS , LayoutRight > & rhs
+             , typename enable_if<( int(ShapeRHS::rank) == int(shape_type::rank)
+                                    &&
+                                    int(ShapeRHS::rank_dynamic) <= int(shape_type::rank_dynamic)
+                                    &&
+                                    int(ShapeRHS::rank_dynamic) > 1
+                                  )>::type * = 0 )
+    {
+      shape_type::assign( *this , rhs.N0, rhs.N1, rhs.N2, rhs.N3, rhs.N4, rhs.N5, rhs.N6, rhs.N7 );
+      SR = rhs.SR ;
+    }
+
+  KOKKOS_INLINE_FUNCTION
+  void set_padding()
+    {
+      enum { div   = MEMORY_ALIGNMENT / shape_type::scalar_size };
+      enum { mod   = MEMORY_ALIGNMENT % shape_type::scalar_size };
+      enum { align = 0 == mod ? div : 0 };
+
+      if ( align && MEMORY_ALIGNMENT_THRESHOLD * align < SR ) {
+
+        const size_type count_mod = SR % ( div ? div : 1 );
+
+        if ( count_mod ) { SR += align - count_mod ; }
+      }
+    }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type cardinality() const
+    { return size_type(shape_type::N0) * shape_type::N1 * shape_type::N2 * shape_type::N3 * shape_type::N4 * shape_type::N5 * shape_type::N6 * shape_type::N7 ; }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type capacity() const { return shape_type::N0 * SR ; }
+
+  template< typename iType >
+  KOKKOS_INLINE_FUNCTION
+  void stride( iType * const s ) const
+    {
+      size_type n = 1 ;
+      if ( 7 < shape_type::rank ) { s[7] = n ; n *= shape_type::N7 ; }
+      if ( 6 < shape_type::rank ) { s[6] = n ; n *= shape_type::N6 ; }
+      if ( 5 < shape_type::rank ) { s[5] = n ; n *= shape_type::N5 ; }
+      if ( 4 < shape_type::rank ) { s[4] = n ; n *= shape_type::N4 ; }
+      if ( 3 < shape_type::rank ) { s[3] = n ; n *= shape_type::N3 ; }
+      if ( 2 < shape_type::rank ) { s[2] = n ; n *= shape_type::N2 ; }
+      if ( 1 < shape_type::rank ) { s[1] = n ; n *= shape_type::N1 ; }
+      if ( 0 < shape_type::rank ) { s[0] = SR ; }
+      s[shape_type::rank] = SR * shape_type::N0 ;
+    }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type stride_7() const { return 1 ; }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type stride_6() const { return shape_type::N7 ; }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type stride_5() const { return shape_type::N7 * shape_type::N6 ; }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type stride_4() const { return shape_type::N7 * shape_type::N6 * shape_type::N5 ; }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type stride_3() const { return shape_type::N7 * shape_type::N6 * shape_type::N5 * shape_type::N4 ; }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type stride_2() const { return shape_type::N7 * shape_type::N6 * shape_type::N5 * shape_type::N4 * shape_type::N3 ; }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type stride_1() const { return shape_type::N7 * shape_type::N6 * shape_type::N5 * shape_type::N4 * shape_type::N3 * shape_type::N2 ; }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type stride_0() const { return SR ; }
+
+  // rank 2
+  template <typename I0, typename I1>
+  KOKKOS_FORCEINLINE_FUNCTION
+  size_type operator()( I0 const& i0, I1 const& i1 ) const
+    {
+      return i1 + i0 * SR ;
+    }
+
+  template <typename I0, typename I1, typename I2>
+  KOKKOS_FORCEINLINE_FUNCTION
+  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2 ) const
+    {
+      return i2 + shape_type::N2 * ( i1 ) +
+             i0 * SR ;
+    }
+
+  template <typename I0, typename I1, typename I2, typename I3>
+  KOKKOS_FORCEINLINE_FUNCTION
+  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2 , I3 const& i3 ) const
+    {
+      return i3 + shape_type::N3 * (
+             i2 + shape_type::N2 * ( i1 )) +
+             i0 * SR ;
+    }
+
+  template < typename I0, typename I1, typename I2, typename I3
+            ,typename I4 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2 , I3 const& i3, I4 const& i4 ) const
+    {
+      return i4 + shape_type::N4 * (
+             i3 + shape_type::N3 * (
+             i2 + shape_type::N2 * ( i1 ))) +
+             i0 * SR ;
+    }
+
+  template < typename I0, typename I1, typename I2, typename I3
+            ,typename I4, typename I5 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2 , I3 const& i3, I4 const& i4, I5 const& i5 ) const
+  {
+    return i5 + shape_type::N5 * (
+           i4 + shape_type::N4 * (
+           i3 + shape_type::N3 * (
+           i2 + shape_type::N2 * ( i1 )))) +
+           i0 * SR ;
+  }
+
+  template < typename I0, typename I1, typename I2, typename I3
+            ,typename I4, typename I5, typename I6 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2 , I3 const& i3, I4 const& i4, I5 const& i5, I6 const& i6 ) const
+  {
+    return i6 + shape_type::N6 * (
+           i5 + shape_type::N5 * (
+           i4 + shape_type::N4 * (
+           i3 + shape_type::N3 * (
+           i2 + shape_type::N2 * ( i1 ))))) +
+           i0 * SR ;
+  }
+
+  template < typename I0, typename I1, typename I2, typename I3
+            ,typename I4, typename I5, typename I6, typename I7 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2 , I3 const& i3, I4 const& i4, I5 const& i5, I6 const& i6, I7 const& i7 ) const
+  {
+    return i7 + shape_type::N7 * (
+           i6 + shape_type::N6 * (
+           i5 + shape_type::N5 * (
+           i4 + shape_type::N4 * (
+           i3 + shape_type::N3 * (
+           i2 + shape_type::N2 * ( i1 )))))) +
+           i0 * SR ;
+  }
+};
+
+//----------------------------------------------------------------------------
+// LayoutStride : 
+template < class ShapeType >
+struct ViewOffset< ShapeType , LayoutStride
+                 , typename enable_if<( 0 < ShapeType::rank )>::type >
+  : public ShapeType
+{
+  typedef size_t        size_type;
+  typedef ShapeType     shape_type;
+  typedef LayoutStride  array_layout ;
+
+  size_type S[ shape_type::rank + 1 ];
+
+  template< class SType , class L >
+  KOKKOS_INLINE_FUNCTION
+  bool assign_subview( const ViewOffset<SType,L,void> & rhs
+                     , const size_type n0
+                     , const size_type n1
+                     , const size_type n2
+                     , const size_type n3
+                     , const size_type n4
+                     , const size_type n5
+                     , const size_type n6
+                     , const size_type n7
+                     )
+    {
+      shape_type::assign( *this, 0,0,0,0, 0,0,0,0 );
+
+      for ( int i = 0 ; i < int(shape_type::rank+1) ; ++i ) { S[i] = 0 ; }
+
+      // preconditions:
+      //  shape_type::rank <= rhs.rank
+      //  shape_type::rank == count of nonzero( rhs_dim[i] )
+      size_type dim[8] = { n0 , n1 , n2 , n3 , n4 , n5 , n6 , n7 };
+      size_type str[ SType::rank + 1 ];
+
+      rhs.stride( str );
+
+      // contract the zero-dimensions
+      int r = 0 ;
+      for ( int i = 0 ; i < int(SType::rank) ; ++i ) {
+        if ( 0 != dim[i] ) {
+          dim[r] = dim[i] ;
+          str[r] = str[i] ;
+          ++r ;
+        }
+      }
+
+      if ( int(shape_type::rank) == r ) {
+        // The shape is non-zero
+        for ( int i = 0 ; i < int(shape_type::rank) ; ++i ) {
+          const size_type cap = dim[i] * ( S[i] = str[i] );
+          if ( S[ shape_type::rank ] < cap ) S[ shape_type::rank ] = cap ;
+        }
+        // set the contracted nonzero dimensions
+        shape_type::assign( *this, dim[0], dim[1], dim[2], dim[3], dim[4], dim[5], dim[6], dim[7] );
+      }
+
+      return true ; // definitely noncontiguous
+    }
+
+  template< unsigned R >
+  KOKKOS_INLINE_FUNCTION
+  void assign( unsigned n )
+    { assign_shape_dimension<R>( *this , n ); }
+
+  template< class ShapeRHS , class Layout >
+  KOKKOS_INLINE_FUNCTION
+  void assign( const ViewOffset<ShapeRHS,Layout> & rhs
+             , typename enable_if<( int(ShapeRHS::rank) == int(shape_type::rank) )>::type * = 0 )
+    {
+      rhs.stride(S);
+      shape_type::assign( *this, rhs.N0, rhs.N1, rhs.N2, rhs.N3, rhs.N4, rhs.N5, rhs.N6, rhs.N7 );
+    }
+
+  KOKKOS_INLINE_FUNCTION
+  void assign( const LayoutStride & layout )
+  {
+    size_type max = 0 ;
+    for ( int i = 0 ; i < shape_type::rank ; ++i ) {
+      S[i] = layout.stride[i] ;
+      const size_type m = layout.dimension[i] * S[i] ;
+      if ( max < m ) { max = m ; }
+    }
+    S[ shape_type::rank ] = max ;
+    shape_type::assign( *this, layout.dimension[0], layout.dimension[1],
+                               layout.dimension[2], layout.dimension[3],
+                               layout.dimension[4], layout.dimension[5],
+                               layout.dimension[6], layout.dimension[7] );
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void assign( size_t s0 , size_t s1 , size_t s2 , size_t s3
+             , size_t s4 , size_t s5 , size_t s6 , size_t s7
+             , size_t s8 )
+    {
+      const size_t str[9] = { s0, s1, s2, s3, s4, s5, s6, s7, s8 };
+
+      // Last argument is the total length.
+      // Total length must be non-zero.
+      // All strides must be non-zero and less than total length.
+      bool ok = 0 < str[ shape_type::rank ] ;
+
+      for ( int i = 0 ; ( i < shape_type::rank ) &&
+                        ( ok = 0 < str[i] && str[i] < str[ shape_type::rank ] ); ++i );
+
+      if ( ok ) {
+        size_t dim[8] = { 1,1,1,1,1,1,1,1 }; 
+        int iorder[9] = { 0,0,0,0,0,0,0,0,0 }; 
+
+        // Ordering of strides smallest to largest.
+        for ( int i = 1 ; i < shape_type::rank ; ++i ) {
+          int j = i ;
+          for ( ; 0 < j && str[i] < str[ iorder[j-1] ] ; --j ) {
+            iorder[j] = iorder[j-1] ;
+          }
+          iorder[j] = i ;
+        }
+
+        // Last argument is the total length.
+        iorder[ shape_type::rank ] = shape_type::rank ;
+
+        // Determine dimension associated with each stride.
+        // Guarantees non-overlap by truncating dimension
+        // if ( 0 != str[ iorder[i+1] ] % str[ iorder[i] ] )
+        for ( int i = 0 ; i < shape_type::rank ; ++i ) {
+          dim[ iorder[i] ] = str[ iorder[i+1] ] / str[ iorder[i] ] ;
+        }
+
+        // Assign dimensions and strides:
+        shape_type::assign( *this, dim[0], dim[1], dim[2], dim[3], dim[4], dim[5], dim[6], dim[7] );
+        for ( int i = 0 ; i <= shape_type::rank ; ++i ) { S[i] = str[i] ; }
+      }
+      else {
+        shape_type::assign(*this,0,0,0,0,0,0,0,0);
+        for ( int i = 0 ; i <= shape_type::rank ; ++i ) { S[i] = 0 ; }
+      }
+    }
+
+  KOKKOS_INLINE_FUNCTION
+  void set_padding() {}
+
+  KOKKOS_INLINE_FUNCTION
+  size_type cardinality() const
+    { return shape_type::N0 * shape_type::N1 * shape_type::N2 * shape_type::N3 * shape_type::N4 * shape_type::N5 * shape_type::N6 * shape_type::N7 ; }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type capacity() const { return S[ shape_type::rank ]; }
+
+  template< typename iType >
+  KOKKOS_INLINE_FUNCTION
+  void stride( iType * const s ) const
+    { for ( int i = 0 ; i <= shape_type::rank ; ++i ) { s[i] = S[i] ; } }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type stride_0() const { return S[0] ; }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type stride_1() const { return S[1] ; }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type stride_2() const { return S[2] ; }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type stride_3() const { return S[3] ; }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type stride_4() const { return S[4] ; }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type stride_5() const { return S[5] ; }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type stride_6() const { return S[6] ; }
+
+  KOKKOS_INLINE_FUNCTION
+  size_type stride_7() const { return S[7] ; }
+
+  // rank 1
+  template <typename I0 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  size_type operator()( I0 const& i0 ) const
+    {
+      return i0 * S[0] ;
+    }
+
+  // rank 2
+  template <typename I0, typename I1>
+  KOKKOS_FORCEINLINE_FUNCTION
+  size_type operator()( I0 const& i0, I1 const& i1 ) const
+    {
+      return i0 * S[0] + i1 * S[1] ;
+    }
+
+  template <typename I0, typename I1, typename I2>
+  KOKKOS_FORCEINLINE_FUNCTION
+  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2 ) const
+    {
+      return i0 * S[0] + i1 * S[1] + i2 * S[2] ;
+    }
+
+  template <typename I0, typename I1, typename I2, typename I3>
+  KOKKOS_FORCEINLINE_FUNCTION
+  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2 , I3 const& i3 ) const
+    {
+      return i0 * S[0] + i1 * S[1] + i2 * S[2] + i3 * S[3] ;
+    }
+
+  template < typename I0, typename I1, typename I2, typename I3
+            ,typename I4 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2 , I3 const& i3, I4 const& i4 ) const
+    {
+      return i0 * S[0] + i1 * S[1] + i2 * S[2] + i3 * S[3] + i4 * S[4] ;
+    }
+
+  template < typename I0, typename I1, typename I2, typename I3
+            ,typename I4, typename I5 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2 , I3 const& i3, I4 const& i4, I5 const& i5 ) const
+    {
+      return i0 * S[0] + i1 * S[1] + i2 * S[2] + i3 * S[3] + i4 * S[4] + i5 * S[5] ;
+    }
+
+  template < typename I0, typename I1, typename I2, typename I3
+            ,typename I4, typename I5, typename I6 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2 , I3 const& i3, I4 const& i4, I5 const& i5, I6 const& i6 ) const
+    {
+      return i0 * S[0] + i1 * S[1] + i2 * S[2] + i3 * S[3] + i4 * S[4] + i5 * S[5] + i6 * S[6] ;
+    }
+
+  template < typename I0, typename I1, typename I2, typename I3
+            ,typename I4, typename I5, typename I6, typename I7 >
+  KOKKOS_FORCEINLINE_FUNCTION
+  size_type operator()( I0 const& i0, I1 const& i1, I2 const& i2 , I3 const& i3, I4 const& i4, I5 const& i5, I6 const& i6, I7 const& i7 ) const
+    {
+      return i0 * S[0] + i1 * S[1] + i2 * S[2] + i3 * S[3] + i4 * S[4] + i5 * S[5] + i6 * S[6] + i7 * S[7] ;
+    }
+};
+
+//----------------------------------------------------------------------------
+
+template< class T >
+struct ViewOffsetRange {
+
+  enum { OK_integral_type = Impl::StaticAssert< Impl::is_integral<T>::value >::value };
+
+  enum { is_range = false };
+
+  KOKKOS_INLINE_FUNCTION static
+  size_t dimension( size_t const , T const & ) { return 0 ; }
+
+  KOKKOS_INLINE_FUNCTION static
+  size_t begin( T const & i ) { return size_t(i) ; }
+};
+
+template<>
+struct ViewOffsetRange<void> {
+  enum { is_range = false };
+};
+
+template<>
+struct ViewOffsetRange< Kokkos::ALL > {
+  enum { is_range = true };
+
+  KOKKOS_INLINE_FUNCTION static
+  size_t dimension( size_t const n , ALL const & ) { return n ; }
+
+  KOKKOS_INLINE_FUNCTION static
+  size_t begin( ALL const & ) { return 0 ; }
+};
+
+template< typename iType >
+struct ViewOffsetRange< std::pair<iType,iType> > {
+
+  enum { OK_integral_type = Impl::StaticAssert< Impl::is_integral<iType>::value >::value };
+
+  enum { is_range = true };
+
+  KOKKOS_INLINE_FUNCTION static
+  size_t dimension( size_t const n , std::pair<iType,iType> const & r )
+    { return ( size_t(r.first) < size_t(r.second) && size_t(r.second) <= n ) ? size_t(r.second) - size_t(r.first) : 0 ; }
+
+  KOKKOS_INLINE_FUNCTION static
+  size_t begin( std::pair<iType,iType> const & r ) { return size_t(r.first) ; }
+};
+
+template< typename iType >
+struct ViewOffsetRange< Kokkos::pair<iType,iType> > {
+
+  enum { OK_integral_type = Impl::StaticAssert< Impl::is_integral<iType>::value >::value };
+
+  enum { is_range = true };
+
+  KOKKOS_INLINE_FUNCTION static
+  size_t dimension( size_t const n , Kokkos::pair<iType,iType> const & r )
+    { return ( size_t(r.first) < size_t(r.second) && size_t(r.second) <= n ) ? size_t(r.second) - size_t(r.first) : 0 ; }
+
+  KOKKOS_INLINE_FUNCTION static
+  size_t begin( Kokkos::pair<iType,iType> const & r ) { return size_t(r.first) ; }
+};
+
+}} // namespace Kokkos::Impl
+
+#endif //KOKKOS_VIEWOFFSET_HPP
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewSupport.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewSupport.hpp
new file mode 100755
index 0000000000..fbce4fb179
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_ViewSupport.hpp
@@ -0,0 +1,541 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_VIEWSUPPORT_HPP
+#define KOKKOS_VIEWSUPPORT_HPP
+
+#include <Kokkos_ExecPolicy.hpp>
+#include <impl/Kokkos_Shape.hpp>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+/** \brief  Evaluate if LHS = RHS view assignment is allowed. */
+template< class ViewLHS , class ViewRHS >
+struct ViewAssignable
+{
+  // Same memory space.
+  // Same value type.
+  // Compatible 'const' qualifier
+  // Cannot assign managed = unmannaged
+  enum { assignable_value =
+    ( is_same< typename ViewLHS::value_type ,
+               typename ViewRHS::value_type >::value
+      ||
+      is_same< typename ViewLHS::value_type ,
+               typename ViewRHS::const_value_type >::value )
+    &&
+    is_same< typename ViewLHS::memory_space ,
+             typename ViewRHS::memory_space >::value
+    &&
+    ( ! ( ViewLHS::is_managed && ! ViewRHS::is_managed ) )
+  };
+
+  enum { assignable_shape =
+    // Compatible shape and matching layout:
+    ( ShapeCompatible< typename ViewLHS::shape_type ,
+                       typename ViewRHS::shape_type >::value
+      &&
+      is_same< typename ViewLHS::array_layout ,
+               typename ViewRHS::array_layout >::value )
+    ||
+    // Matching layout, same rank, and LHS dynamic rank
+    ( is_same< typename ViewLHS::array_layout ,
+               typename ViewRHS::array_layout >::value
+      &&
+      int(ViewLHS::rank) == int(ViewRHS::rank)
+      &&
+      int(ViewLHS::rank) == int(ViewLHS::rank_dynamic) )
+    ||
+    // Both rank-0, any shape and layout
+    ( int(ViewLHS::rank) == 0 && int(ViewRHS::rank) == 0 )
+    ||
+    // Both rank-1 and LHS is dynamic rank-1, any shape and layout
+    ( int(ViewLHS::rank) == 1 && int(ViewRHS::rank) == 1 &&
+      int(ViewLHS::rank_dynamic) == 1 )
+    };
+
+  enum { value = assignable_value && assignable_shape };
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template< class ExecSpace , class Type , bool Initialize >
+struct ViewDefaultConstruct
+{ ViewDefaultConstruct( Type * , size_t ) {} };
+
+
+/** \brief  ViewDataHandle provides the type of the 'data handle' which the view
+ *          uses to access data with the [] operator. It also provides
+ *          an allocate function and a function to extract a raw ptr from the
+ *          data handle. ViewDataHandle also defines an enum ReferenceAble which
+ *          specifies whether references/pointers to elements can be taken and a
+ *          'return_type' which is what the view operators will give back.
+ *          Specialisation of this object allows three things depending
+ *          on ViewTraits and compiler options:
+ *          (i)   Use special allocator (e.g. huge pages/small pages and pinned memory)
+ *          (ii)  Use special data handle type (e.g. add Cuda Texture Object)
+ *          (iii) Use special access intrinsics (e.g. texture fetch and non-caching loads)
+ */
+template< class StaticViewTraits , class Enable = void >
+struct ViewDataHandle {
+
+  enum { ReturnTypeIsReference = true };
+
+  typedef typename StaticViewTraits::value_type * handle_type;
+  typedef typename StaticViewTraits::value_type & return_type;
+};
+
+template< class StaticViewTraits , class Enable = void >
+class ViewDataManagement : public ViewDataHandle< StaticViewTraits > {
+private:
+
+  template< class , class > friend class ViewDataManagement ;
+
+  struct PotentiallyManaged  {};
+  struct StaticallyUnmanaged {};
+
+  /* Statically unmanaged if traits or not executing in host-accessible memory space */
+  typedef typename
+    Impl::if_c< StaticViewTraits::is_managed &&
+                Impl::is_same< Kokkos::HostSpace
+                             , Kokkos::Impl::ActiveExecutionMemorySpace >::value
+              , PotentiallyManaged
+              , StaticallyUnmanaged
+              >::type StaticManagementTag ;
+
+  enum { Unmanaged     = 0x01
+       , Noncontiguous = 0x02
+       };
+
+  enum { DefaultTraits = Impl::is_same< StaticManagementTag , StaticallyUnmanaged >::value ? Unmanaged : 0 };
+
+  unsigned m_traits ; ///< Runtime traits
+
+
+  template< class T >
+  inline static
+  unsigned assign( const ViewDataManagement<T> & rhs , const PotentiallyManaged & )
+    { return rhs.m_traits | ( rhs.is_managed() && Kokkos::HostSpace::in_parallel() ? unsigned(Unmanaged) : 0u ); }
+
+  template< class T >
+  KOKKOS_INLINE_FUNCTION static
+  unsigned assign( const ViewDataManagement<T> & rhs , const StaticallyUnmanaged & )
+    { return rhs.m_traits | Unmanaged ; }
+
+  inline
+  void increment( const void * ptr , const PotentiallyManaged & ) const
+    { if ( is_managed() ) StaticViewTraits::memory_space::increment( ptr ); }
+  
+  inline
+  void decrement( const void * ptr , const PotentiallyManaged & ) const
+    { if ( is_managed() ) StaticViewTraits::memory_space::decrement( ptr ); }
+  
+  KOKKOS_INLINE_FUNCTION
+  void increment( const void * , const StaticallyUnmanaged & ) const {}
+  
+  KOKKOS_INLINE_FUNCTION
+  void decrement( const void * , const StaticallyUnmanaged & ) const {}
+
+public:
+
+  typedef typename ViewDataHandle< StaticViewTraits >::handle_type handle_type;
+
+  KOKKOS_INLINE_FUNCTION
+  ViewDataManagement() : m_traits( DefaultTraits ) {}
+
+  KOKKOS_INLINE_FUNCTION
+  ViewDataManagement( const ViewDataManagement & rhs )
+    : m_traits( assign( rhs , StaticManagementTag() ) ) {}
+
+  KOKKOS_INLINE_FUNCTION
+  ViewDataManagement & operator = ( const ViewDataManagement & rhs )
+    { m_traits = assign( rhs , StaticManagementTag() ); return *this ; }
+
+  template< class SVT >
+  KOKKOS_INLINE_FUNCTION
+  ViewDataManagement( const ViewDataManagement<SVT> & rhs )
+    : m_traits( assign( rhs , StaticManagementTag() ) ) {}
+
+  template< class SVT >
+  KOKKOS_INLINE_FUNCTION
+  ViewDataManagement & operator = ( const ViewDataManagement<SVT> & rhs )
+    { m_traits = assign( rhs , StaticManagementTag() ); return *this ; }
+
+  KOKKOS_INLINE_FUNCTION
+  bool is_managed() const { return ! ( m_traits & Unmanaged ); }
+
+  KOKKOS_INLINE_FUNCTION
+  bool is_contiguous() const { return ! ( m_traits & Noncontiguous ); }
+
+  KOKKOS_INLINE_FUNCTION
+  void set_unmanaged() { m_traits |= Unmanaged ; }
+
+  KOKKOS_INLINE_FUNCTION
+  void set_noncontiguous() { m_traits |= Noncontiguous ; }
+
+
+  KOKKOS_INLINE_FUNCTION
+  void increment( handle_type handle ) const
+    { increment( ( typename StaticViewTraits::value_type *) handle , StaticManagementTag() ); }
+
+  KOKKOS_INLINE_FUNCTION
+  void decrement( handle_type handle ) const
+    { decrement( ( typename StaticViewTraits::value_type *) handle , StaticManagementTag() ); }
+
+
+  KOKKOS_INLINE_FUNCTION
+  void increment( const void * ptr ) const
+    { increment( ptr , StaticManagementTag() ); }
+
+  KOKKOS_INLINE_FUNCTION
+  void decrement( const void * ptr ) const
+    { decrement( ptr , StaticManagementTag() ); }
+
+
+  template< bool Initialize >
+  static
+  handle_type allocate( const std::string & label
+                      , const Impl::ViewOffset< typename StaticViewTraits::shape_type
+                                              , typename StaticViewTraits::array_layout > & offset_map )
+    {
+      typedef typename StaticViewTraits::execution_space  execution_space ;
+      typedef typename StaticViewTraits::memory_space     memory_space ;
+      typedef typename StaticViewTraits::value_type       value_type ;
+
+      const size_t count = offset_map.capacity();
+
+      value_type * ptr = (value_type*) memory_space::allocate( label , sizeof(value_type) * count );
+
+        // Default construct within the view's execution space.
+      (void) ViewDefaultConstruct< execution_space , value_type , Initialize >( ptr , count );
+
+      return typename ViewDataHandle< StaticViewTraits >::handle_type(ptr);
+    }
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template< class OutputView , class InputView  , unsigned Rank = OutputView::Rank >
+struct ViewRemap
+{
+  typedef typename OutputView::size_type   size_type ;
+
+  const OutputView output ;
+  const InputView  input ;
+  const size_type n0 ;
+  const size_type n1 ;
+  const size_type n2 ;
+  const size_type n3 ;
+  const size_type n4 ;
+  const size_type n5 ;
+  const size_type n6 ;
+  const size_type n7 ;
+
+  ViewRemap( const OutputView & arg_out , const InputView & arg_in )
+    : output( arg_out ), input( arg_in )
+    , n0( std::min( (size_t)arg_out.dimension_0() , (size_t)arg_in.dimension_0() ) )
+    , n1( std::min( (size_t)arg_out.dimension_1() , (size_t)arg_in.dimension_1() ) )
+    , n2( std::min( (size_t)arg_out.dimension_2() , (size_t)arg_in.dimension_2() ) )
+    , n3( std::min( (size_t)arg_out.dimension_3() , (size_t)arg_in.dimension_3() ) )
+    , n4( std::min( (size_t)arg_out.dimension_4() , (size_t)arg_in.dimension_4() ) )
+    , n5( std::min( (size_t)arg_out.dimension_5() , (size_t)arg_in.dimension_5() ) )
+    , n6( std::min( (size_t)arg_out.dimension_6() , (size_t)arg_in.dimension_6() ) )
+    , n7( std::min( (size_t)arg_out.dimension_7() , (size_t)arg_in.dimension_7() ) )
+    {
+      typedef typename OutputView::execution_space execution_space ;
+      Kokkos::RangePolicy< execution_space > range( 0 , n0 );
+      parallel_for( range , *this );
+    }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const size_type i0 ) const
+  {
+    for ( size_type i1 = 0 ; i1 < n1 ; ++i1 ) {
+    for ( size_type i2 = 0 ; i2 < n2 ; ++i2 ) {
+    for ( size_type i3 = 0 ; i3 < n3 ; ++i3 ) {
+    for ( size_type i4 = 0 ; i4 < n4 ; ++i4 ) {
+    for ( size_type i5 = 0 ; i5 < n5 ; ++i5 ) {
+    for ( size_type i6 = 0 ; i6 < n6 ; ++i6 ) {
+    for ( size_type i7 = 0 ; i7 < n7 ; ++i7 ) {
+      output.at(i0,i1,i2,i3,i4,i5,i6,i7) = input.at(i0,i1,i2,i3,i4,i5,i6,i7);
+    }}}}}}}
+  }
+};
+
+template< class OutputView , class InputView  >
+struct ViewRemap< OutputView ,  InputView , 0 >
+{
+  typedef typename OutputView::value_type   value_type ;
+  typedef typename OutputView::memory_space dst_space ;
+  typedef typename InputView ::memory_space src_space ;
+
+  ViewRemap( const OutputView & arg_out , const InputView & arg_in )
+  {
+    DeepCopy< dst_space , src_space >( arg_out.ptr_on_device() ,
+                                       arg_in.ptr_on_device() ,
+                                       sizeof(value_type) );
+  }
+};
+
+//----------------------------------------------------------------------------
+
+template< class ExecSpace , class Type >
+struct ViewDefaultConstruct< ExecSpace , Type , true >
+{
+  Type * const m_ptr ;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const typename ExecSpace::size_type i ) const
+    { new( m_ptr + i ) Type(); }
+
+  ViewDefaultConstruct( Type * pointer , size_t capacity )
+    : m_ptr( pointer )
+    {
+      Kokkos::RangePolicy< ExecSpace > range( 0 , capacity );
+      parallel_for( range , *this );
+      ExecSpace::fence();
+    }
+};
+
+template< class OutputView , unsigned Rank = OutputView::Rank >
+struct ViewFill
+{
+  typedef typename OutputView::const_value_type  const_value_type ;
+  typedef typename OutputView::size_type         size_type ;
+
+  const OutputView output ;
+  const_value_type input ;
+
+  ViewFill( const OutputView & arg_out , const_value_type & arg_in )
+    : output( arg_out ), input( arg_in )
+    {
+      typedef typename OutputView::execution_space execution_space ;
+      Kokkos::RangePolicy< execution_space > range( 0 , output.dimension_0() );
+      parallel_for( range , *this );
+      execution_space::fence();
+    }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const size_type i0 ) const
+  {
+    for ( size_type i1 = 0 ; i1 < output.dimension_1() ; ++i1 ) {
+    for ( size_type i2 = 0 ; i2 < output.dimension_2() ; ++i2 ) {
+    for ( size_type i3 = 0 ; i3 < output.dimension_3() ; ++i3 ) {
+    for ( size_type i4 = 0 ; i4 < output.dimension_4() ; ++i4 ) {
+    for ( size_type i5 = 0 ; i5 < output.dimension_5() ; ++i5 ) {
+    for ( size_type i6 = 0 ; i6 < output.dimension_6() ; ++i6 ) {
+    for ( size_type i7 = 0 ; i7 < output.dimension_7() ; ++i7 ) {
+      output.at(i0,i1,i2,i3,i4,i5,i6,i7) = input ;
+    }}}}}}}
+  }
+};
+
+template< class OutputView >
+struct ViewFill< OutputView , 0 >
+{
+  typedef typename OutputView::const_value_type  const_value_type ;
+  typedef typename OutputView::memory_space      dst_space ;
+
+  ViewFill( const OutputView & arg_out , const_value_type & arg_in )
+  {
+    DeepCopy< dst_space , dst_space >( arg_out.ptr_on_device() , & arg_in ,
+                                       sizeof(const_value_type) );
+  }
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+struct ViewAllocateWithoutInitializing {
+
+  const std::string label ;
+
+  ViewAllocateWithoutInitializing() : label() {}
+  ViewAllocateWithoutInitializing( const std::string & arg_label ) : label( arg_label ) {}
+  ViewAllocateWithoutInitializing( const char * const  arg_label ) : label( arg_label ) {}
+};
+
+struct ViewAllocate {
+
+  const std::string  label ;
+
+  ViewAllocate() : label() {}
+  ViewAllocate( const std::string & arg_label ) : label( arg_label ) {}
+  ViewAllocate( const char * const  arg_label ) : label( arg_label ) {}
+};
+
+}
+
+namespace Kokkos {
+namespace Impl {
+
+template< class Traits , class AllocationProperties , class Enable = void >
+struct ViewAllocProp : public Kokkos::Impl::false_type {};
+
+template< class Traits >
+struct ViewAllocProp< Traits , Kokkos::ViewAllocate
+  , typename Kokkos::Impl::enable_if<(
+      Traits::is_managed && ! Kokkos::Impl::is_const< typename Traits::value_type >::value
+    )>::type >
+  : public Kokkos::Impl::true_type
+{
+  typedef size_t               size_type ;
+  typedef const ViewAllocate & property_type ;
+
+  enum { Initialize = true };
+  enum { AllowPadding = false };
+
+  inline
+  static const std::string & label( property_type p ) { return p.label ; }
+};
+
+template< class Traits >
+struct ViewAllocProp< Traits , std::string
+  , typename Kokkos::Impl::enable_if<(
+      Traits::is_managed && ! Kokkos::Impl::is_const< typename Traits::value_type >::value
+    )>::type >
+  : public Kokkos::Impl::true_type
+{
+  typedef size_t              size_type ;
+  typedef const std::string & property_type ;
+
+  enum { Initialize = true };
+  enum { AllowPadding = false };
+
+  inline
+  static const std::string & label( property_type s ) { return s ; }
+};
+
+template< class Traits , unsigned N >
+struct ViewAllocProp< Traits , char[N]
+  , typename Kokkos::Impl::enable_if<(
+      Traits::is_managed && ! Kokkos::Impl::is_const< typename Traits::value_type >::value
+    )>::type >
+  : public Kokkos::Impl::true_type
+{
+private:
+  typedef char label_type[N] ;
+public:
+
+  typedef size_t             size_type ;
+  typedef const label_type & property_type ;
+
+  enum { Initialize = true };
+  enum { AllowPadding = false };
+
+  inline
+  static std::string label( property_type s ) { return std::string(s) ; }
+};
+
+template< class Traits >
+struct ViewAllocProp< Traits , Kokkos::ViewAllocateWithoutInitializing
+  , typename Kokkos::Impl::enable_if<(
+      Traits::is_managed && ! Kokkos::Impl::is_const< typename Traits::value_type >::value
+    )>::type >
+  : public Kokkos::Impl::true_type
+{
+  typedef size_t size_type ;
+  typedef const Kokkos::ViewAllocateWithoutInitializing & property_type ;
+
+  enum { Initialize = false };
+  enum { AllowPadding = false };
+
+  inline
+  static std::string label( property_type s ) { return s.label ; }
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template< class Traits , class PointerProperties , class Enable = void >
+struct ViewRawPointerProp : public Kokkos::Impl::false_type {};
+
+template< class Traits , typename T >
+struct ViewRawPointerProp< Traits , T ,
+  typename Kokkos::Impl::enable_if<(
+    Impl::is_same< T , typename Traits::value_type >::value ||
+    Impl::is_same< T , typename Traits::non_const_value_type >::value
+  )>::type >
+  : public Kokkos::Impl::true_type
+{
+  typedef size_t size_type ; 
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #ifndef KOKKOS_VIEWSUPPORT_HPP */
+
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewTileLeft.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewTileLeft.hpp
new file mode 100755
index 0000000000..7a9afc4ee4
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_ViewTileLeft.hpp
@@ -0,0 +1,195 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_VIEWTILELEFT_HPP
+#define KOKKOS_VIEWTILELEFT_HPP
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template< class T , unsigned N0 , unsigned N1 , class MemorySpace , class MemoryTraits >
+struct ViewSpecialize< T , void , LayoutTileLeft<N0,N1> , MemorySpace , MemoryTraits >
+{
+  typedef ViewDefault type ;
+};
+
+struct ViewTile {};
+
+template< class ShapeType , unsigned N0 , unsigned N1 >
+struct ViewOffset< ShapeType
+                 , LayoutTileLeft<N0,N1,true> /* Only accept properly shaped tiles */
+                 , typename Impl::enable_if<( 2 == ShapeType::rank
+                                              &&
+                                              2 == ShapeType::rank_dynamic
+                                            )>::type >
+  : public ShapeType
+{
+  enum { SHIFT_0 = Impl::power_of_two<N0>::value };
+  enum { SHIFT_1 = Impl::power_of_two<N1>::value };
+  enum { MASK_0  = N0 - 1 };
+  enum { MASK_1  = N1 - 1 };
+
+  typedef size_t                      size_type ;
+  typedef ShapeType                   shape_type ;
+  typedef LayoutTileLeft<N0,N1,true>  array_layout ;
+
+  enum { has_padding = true };
+
+  size_type tile_N0 ;
+
+  KOKKOS_INLINE_FUNCTION
+  void assign( const ViewOffset & rhs )
+    {
+      shape_type::N0 = rhs.N0 ;
+      shape_type::N1 = rhs.N1 ;
+      tile_N0 = ( rhs.N0 + MASK_0 ) >> SHIFT_0 ; // number of tiles in first dimension
+    }
+
+  KOKKOS_INLINE_FUNCTION
+  void assign( size_t n0 , size_t n1
+             , int = 0 , int = 0
+             , int = 0 , int = 0
+             , int = 0 , int = 0
+             , int = 0
+             )
+    {
+      shape_type::N0 = n0 ;
+      shape_type::N1 = n1 ;
+      tile_N0 = ( n0 + MASK_0 ) >> SHIFT_0 ; // number of tiles in first dimension
+    }
+
+
+  KOKKOS_INLINE_FUNCTION
+  void set_padding() {}
+
+
+  template< typename I0 , typename I1 >
+  KOKKOS_INLINE_FUNCTION
+  size_type operator()( I0 const & i0 , I1 const & i1
+                      , int = 0 , int = 0
+                      , int = 0 , int = 0
+                      , int = 0 , int = 0
+                      ) const
+    {
+      return /* ( ( Tile offset                             ) *  ( Tile size       ) ) */
+                ( ( (i0>>SHIFT_0) + tile_N0 * (i1>>SHIFT_1) ) << (SHIFT_0 + SHIFT_1) ) +
+             /* ( Offset within tile                       ) */
+                ( (i0 & MASK_0) + ((i1 & MASK_1)<<SHIFT_0) ) ;
+    }
+
+  template< typename I0 , typename I1 >
+  KOKKOS_INLINE_FUNCTION
+  size_type tile_begin( I0 const & i_tile0 , I1 const & i_tile1 ) const
+    {
+      return ( i_tile0 + tile_N0 * i_tile1 ) << ( SHIFT_0 + SHIFT_1 );
+    }
+
+
+  KOKKOS_INLINE_FUNCTION
+  size_type capacity() const
+    {
+      // ( TileDim0 * ( TileDim1 ) ) * TileSize
+      return ( tile_N0 * ( ( shape_type::N1 + MASK_1 ) >> SHIFT_1 ) ) << ( SHIFT_0 + SHIFT_1 );
+    }
+};
+
+template<>
+struct ViewAssignment< ViewTile , void , void >
+{
+  // Some compilers have type-matching issues on the integer values when using:
+  //   template< class T , unsigned N0 , unsigned N1 , class A2 , class A3 >
+  template< class T , unsigned dN0 , unsigned dN1
+          , class A2 , class A3
+          , unsigned sN0 , unsigned sN1 >
+  KOKKOS_INLINE_FUNCTION
+  ViewAssignment( View< T[dN0][dN1], LayoutLeft, A2, A3, Impl::ViewDefault > & dst
+                , View< T** , LayoutTileLeft<sN0,sN1,true>, A2, A3, Impl::ViewDefault > const & src
+                , size_t const i_tile0
+                , typename Impl::enable_if< unsigned(dN0) == unsigned(sN0) &&
+                                            unsigned(dN1) == unsigned(sN1)
+                                          , size_t const
+                                          >::type i_tile1
+                )
+   {
+     // Destination is always contiguous but source may be non-contiguous
+     // so don't assign the whole view management object.
+     // Just query and appropriately set the reference-count state.
+
+     if ( ! src.m_management.is_managed() ) dst.m_management.set_unmanaged();
+
+     dst.m_ptr_on_device = src.m_ptr_on_device + src.m_offset_map.tile_begin(i_tile0,i_tile1);
+
+     dst.m_management.increment( dst.m_ptr_on_device );
+   }
+};
+
+} /* namespace Impl */
+} /* namespace Kokkos */
+
+namespace Kokkos {
+
+template< class T , unsigned N0, unsigned N1, class A2, class A3 >
+KOKKOS_INLINE_FUNCTION
+View< T[N0][N1], LayoutLeft, A2, A3, Impl::ViewDefault >
+tile_subview( const View<T**,LayoutTileLeft<N0,N1,true>,A2,A3,Impl::ViewDefault> & src
+            , const size_t i_tile0
+            , const size_t i_tile1
+            )
+{
+  View< T[N0][N1], LayoutLeft, A2, A3, Impl::ViewDefault > dst ;
+
+  (void) Impl::ViewAssignment< Impl::ViewTile , void , void >( dst , src , i_tile0 , i_tile1 );
+
+  return dst ;
+}
+
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #ifndef KOKKOS_VIEWTILELEFT_HPP */
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_Volatile_Load.hpp b/lib/kokkos/core/src/impl/Kokkos_Volatile_Load.hpp
new file mode 100755
index 0000000000..ea349e7ab1
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_Volatile_Load.hpp
@@ -0,0 +1,242 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_VOLATILE_LOAD )
+#define KOKKOS_VOLATILE_LOAD
+
+#if defined( __GNUC__ ) /* GNU C   */ || \
+    defined( __GNUG__ ) /* GNU C++ */ || \
+    defined( __clang__ )
+
+#define KOKKOS_MAY_ALIAS __attribute__((__may_alias__))
+
+#else
+
+#define KOKKOS_MAY_ALIAS
+
+#endif
+
+namespace Kokkos {
+
+//----------------------------------------------------------------------------
+
+template <typename T>
+KOKKOS_FORCEINLINE_FUNCTION
+T volatile_load(T const volatile * const src_ptr)
+{
+  typedef uint64_t KOKKOS_MAY_ALIAS T64;
+  typedef uint32_t KOKKOS_MAY_ALIAS T32;
+  typedef uint16_t KOKKOS_MAY_ALIAS T16;
+  typedef uint8_t  KOKKOS_MAY_ALIAS T8;
+
+  enum {
+    NUM_8  = sizeof(T),
+    NUM_16 = NUM_8 / 2,
+    NUM_32 = NUM_8 / 4,
+    NUM_64 = NUM_8 / 8
+  };
+
+  union {
+    T   const volatile * const ptr;
+    T64 const volatile * const ptr64;
+    T32 const volatile * const ptr32;
+    T16 const volatile * const ptr16;
+    T8  const volatile * const ptr8;
+  } src = {src_ptr};
+
+  T result;
+
+  union {
+    T   * const ptr;
+    T64 * const ptr64;
+    T32 * const ptr32;
+    T16 * const ptr16;
+    T8  * const ptr8;
+  } dst = {&result};
+
+  for (int i=0; i < NUM_64; ++i) {
+    dst.ptr64[i] = src.ptr64[i];
+  }
+
+  if ( NUM_64*2 < NUM_32 ) {
+    dst.ptr32[NUM_64*2] = src.ptr32[NUM_64*2];
+  }
+
+  if ( NUM_32*2 < NUM_16 ) {
+    dst.ptr16[NUM_32*2] = src.ptr16[NUM_32*2];
+  }
+
+  if ( NUM_16*2 < NUM_8 ) {
+    dst.ptr8[NUM_16*2] = src.ptr8[NUM_16*2];
+  }
+
+  return result;
+}
+
+template <typename T>
+KOKKOS_FORCEINLINE_FUNCTION
+void volatile_store(T volatile * const dst_ptr, T const volatile * const src_ptr)
+{
+  typedef uint64_t KOKKOS_MAY_ALIAS T64;
+  typedef uint32_t KOKKOS_MAY_ALIAS T32;
+  typedef uint16_t KOKKOS_MAY_ALIAS T16;
+  typedef uint8_t  KOKKOS_MAY_ALIAS T8;
+
+  enum {
+    NUM_8  = sizeof(T),
+    NUM_16 = NUM_8 / 2,
+    NUM_32 = NUM_8 / 4,
+    NUM_64 = NUM_8 / 8
+  };
+
+  union {
+    T   const volatile * const ptr;
+    T64 const volatile * const ptr64;
+    T32 const volatile * const ptr32;
+    T16 const volatile * const ptr16;
+    T8  const volatile * const ptr8;
+  } src = {src_ptr};
+
+  union {
+    T   volatile * const ptr;
+    T64 volatile * const ptr64;
+    T32 volatile * const ptr32;
+    T16 volatile * const ptr16;
+    T8  volatile * const ptr8;
+  } dst = {dst_ptr};
+
+  for (int i=0; i < NUM_64; ++i) {
+    dst.ptr64[i] = src.ptr64[i];
+  }
+
+  if ( NUM_64*2 < NUM_32 ) {
+    dst.ptr32[NUM_64*2] = src.ptr32[NUM_64*2];
+  }
+
+  if ( NUM_32*2 < NUM_16 ) {
+    dst.ptr16[NUM_32*2] = src.ptr16[NUM_32*2];
+  }
+
+  if ( NUM_16*2 < NUM_8 ) {
+    dst.ptr8[NUM_16*2] = src.ptr8[NUM_16*2];
+  }
+}
+
+template <typename T>
+KOKKOS_FORCEINLINE_FUNCTION
+void volatile_store(T volatile * const dst_ptr, T const * const src_ptr)
+{
+  typedef uint64_t KOKKOS_MAY_ALIAS T64;
+  typedef uint32_t KOKKOS_MAY_ALIAS T32;
+  typedef uint16_t KOKKOS_MAY_ALIAS T16;
+  typedef uint8_t  KOKKOS_MAY_ALIAS T8;
+
+  enum {
+    NUM_8  = sizeof(T),
+    NUM_16 = NUM_8 / 2,
+    NUM_32 = NUM_8 / 4,
+    NUM_64 = NUM_8 / 8
+  };
+
+  union {
+    T   const * const ptr;
+    T64 const * const ptr64;
+    T32 const * const ptr32;
+    T16 const * const ptr16;
+    T8  const * const ptr8;
+  } src = {src_ptr};
+
+  union {
+    T   volatile * const ptr;
+    T64 volatile * const ptr64;
+    T32 volatile * const ptr32;
+    T16 volatile * const ptr16;
+    T8  volatile * const ptr8;
+  } dst = {dst_ptr};
+
+  for (int i=0; i < NUM_64; ++i) {
+    dst.ptr64[i] = src.ptr64[i];
+  }
+
+  if ( NUM_64*2 < NUM_32 ) {
+    dst.ptr32[NUM_64*2] = src.ptr32[NUM_64*2];
+  }
+
+  if ( NUM_32*2 < NUM_16 ) {
+    dst.ptr16[NUM_32*2] = src.ptr16[NUM_32*2];
+  }
+
+  if ( NUM_16*2 < NUM_8 ) {
+    dst.ptr8[NUM_16*2] = src.ptr8[NUM_16*2];
+  }
+}
+
+template <typename T>
+KOKKOS_FORCEINLINE_FUNCTION
+void volatile_store(T volatile * dst_ptr, T const volatile & src)
+{ volatile_store(dst_ptr, &src); }
+
+template <typename T>
+KOKKOS_FORCEINLINE_FUNCTION
+void volatile_store(T volatile * dst_ptr, T const & src)
+{ volatile_store(dst_ptr, &src); }
+
+template <typename T>
+KOKKOS_FORCEINLINE_FUNCTION
+T safe_load(T const * const ptr)
+{
+#if !defined( __MIC__ )
+  return *ptr;
+#else
+  return volatile_load(ptr);
+#endif
+}
+
+} // namespace kokkos
+
+#undef KOKKOS_MAY_ALIAS
+
+#endif
+
+
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_hwloc.cpp b/lib/kokkos/core/src/impl/Kokkos_hwloc.cpp
new file mode 100755
index 0000000000..f192d4716c
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_hwloc.cpp
@@ -0,0 +1,704 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#define DEBUG_PRINT 0
+
+#include <iostream>
+#include <sstream>
+
+#include <Kokkos_Macros.hpp>
+#include <Kokkos_hwloc.hpp>
+#include <impl/Kokkos_Error.hpp>
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace hwloc {
+
+/* Return 0 if asynchronous, 1 if synchronous and include process. */
+unsigned thread_mapping( const char * const label ,
+                         const bool allow_async ,
+                         unsigned & thread_count ,
+                         unsigned & use_numa_count ,
+                         unsigned & use_cores_per_numa ,
+                         std::pair<unsigned,unsigned> threads_coord[] )
+{
+  const bool     hwloc_avail            = Kokkos::hwloc::available();
+  const unsigned avail_numa_count       = hwloc_avail ? hwloc::get_available_numa_count() : 1 ;
+  const unsigned avail_cores_per_numa   = hwloc_avail ? hwloc::get_available_cores_per_numa() : thread_count ;
+  const unsigned avail_threads_per_core = hwloc_avail ? hwloc::get_available_threads_per_core() : 1 ;
+
+  // (numa,core) coordinate of the process:
+  const std::pair<unsigned,unsigned> proc_coord = Kokkos::hwloc::get_this_thread_coordinate();
+
+  //------------------------------------------------------------------------
+  // Defaults for unspecified inputs:
+
+  if ( ! use_numa_count ) {
+    // Default to use all NUMA regions
+    use_numa_count = ! thread_count ? avail_numa_count : (
+                       thread_count < avail_numa_count ? thread_count : avail_numa_count );
+  }
+
+  if ( ! use_cores_per_numa ) {
+    // Default to use all but one core if asynchronous, all cores if synchronous.
+    const unsigned threads_per_numa = thread_count / use_numa_count ;
+
+    use_cores_per_numa = ! threads_per_numa ? avail_cores_per_numa - ( allow_async ? 1 : 0 ) : (
+                           threads_per_numa < avail_cores_per_numa ? threads_per_numa : avail_cores_per_numa );
+  }
+
+  if ( ! thread_count ) {
+    thread_count = use_numa_count * use_cores_per_numa * avail_threads_per_core ;
+  }
+
+  //------------------------------------------------------------------------
+  // Input verification:
+
+  const bool valid_numa      = use_numa_count <= avail_numa_count ;
+  const bool valid_cores     = use_cores_per_numa &&
+                               use_cores_per_numa <= avail_cores_per_numa ;
+  const bool valid_threads   = thread_count &&
+                               thread_count <= use_numa_count * use_cores_per_numa * avail_threads_per_core ;
+  const bool balanced_numa   = ! ( thread_count % use_numa_count );
+  const bool balanced_cores  = ! ( thread_count % ( use_numa_count * use_cores_per_numa ) );
+
+  const bool valid_input = valid_numa && valid_cores && valid_threads && balanced_numa && balanced_cores ;
+
+  if ( ! valid_input ) {
+
+    std::ostringstream msg ;
+
+    msg << label << " HWLOC ERROR(s)" ;
+
+    if ( ! valid_threads ) {
+      msg << " : thread_count(" << thread_count
+          << ") exceeds capacity("
+          << use_numa_count * use_cores_per_numa * avail_threads_per_core
+          << ")" ;
+    }
+    if ( ! valid_numa ) {
+      msg << " : use_numa_count(" << use_numa_count
+          << ") exceeds capacity(" << avail_numa_count << ")" ;
+    }
+    if ( ! valid_cores ) {
+      msg << " : use_cores_per_numa(" << use_cores_per_numa
+          << ") exceeds capacity(" << avail_cores_per_numa << ")" ;
+    }
+    if ( ! balanced_numa ) {
+      msg << " : thread_count(" << thread_count
+          << ") imbalanced among numa(" << use_numa_count << ")" ;
+    }
+    if ( ! balanced_cores ) {
+      msg << " : thread_count(" << thread_count
+          << ") imbalanced among cores(" << use_numa_count * use_cores_per_numa << ")" ;
+    }
+
+    Kokkos::Impl::throw_runtime_exception( msg.str() );
+  }
+
+  const unsigned thread_spawn_synchronous =
+    ( allow_async &&
+      1 < thread_count &&
+      ( use_numa_count     < avail_numa_count ||
+        use_cores_per_numa < avail_cores_per_numa ) )
+     ? 0 /* asyncronous */
+     : 1 /* synchronous, threads_coord[0] is process core */ ;
+
+  // Determine binding coordinates for to-be-spawned threads so that
+  // threads may be bound to cores as they are spawned.
+
+  const unsigned threads_per_core = thread_count / ( use_numa_count * use_cores_per_numa );
+
+  if ( thread_spawn_synchronous ) {
+    // Working synchronously and include process core as threads_coord[0].
+    // Swap the NUMA coordinate of the process core with 0
+    // Swap the CORE coordinate of the process core with 0
+    for ( unsigned i = 0 , inuma = avail_numa_count - use_numa_count ; inuma < avail_numa_count ; ++inuma ) {
+      const unsigned numa_coord = 0 == inuma ? proc_coord.first : ( proc_coord.first == inuma ? 0 : inuma );
+      for ( unsigned icore = avail_cores_per_numa - use_cores_per_numa ; icore < avail_cores_per_numa ; ++icore ) {
+        const unsigned core_coord = 0 == icore ? proc_coord.second : ( proc_coord.second == icore ? 0 : icore );
+        for ( unsigned ith = 0 ; ith < threads_per_core ; ++ith , ++i ) {
+          threads_coord[i].first  = numa_coord ;
+          threads_coord[i].second = core_coord ;
+        }
+      }
+    }
+  }
+  else if ( use_numa_count < avail_numa_count ) {
+    // Working asynchronously and omit the process' NUMA region from the pool.
+    // Swap the NUMA coordinate of the process core with ( ( avail_numa_count - use_numa_count ) - 1 )
+    const unsigned numa_coord_swap = ( avail_numa_count - use_numa_count ) - 1 ;
+    for ( unsigned i = 0 , inuma = avail_numa_count - use_numa_count ; inuma < avail_numa_count ; ++inuma ) {
+      const unsigned numa_coord = proc_coord.first == inuma ? numa_coord_swap : inuma ;
+      for ( unsigned icore = avail_cores_per_numa - use_cores_per_numa ; icore < avail_cores_per_numa ; ++icore ) {
+        const unsigned core_coord = icore ;
+        for ( unsigned ith = 0 ; ith < threads_per_core ; ++ith , ++i ) {
+          threads_coord[i].first  = numa_coord ;
+          threads_coord[i].second = core_coord ;
+        }
+      }
+    }
+  }
+  else if ( use_cores_per_numa < avail_cores_per_numa ) {
+    // Working asynchronously and omit the process' core from the pool.
+    // Swap the CORE coordinate of the process core with ( ( avail_cores_per_numa - use_cores_per_numa ) - 1 )
+    const unsigned core_coord_swap = ( avail_cores_per_numa - use_cores_per_numa ) - 1 ;
+    for ( unsigned i = 0 , inuma = avail_numa_count - use_numa_count ; inuma < avail_numa_count ; ++inuma ) {
+      const unsigned numa_coord = inuma ;
+      for ( unsigned icore = avail_cores_per_numa - use_cores_per_numa ; icore < avail_cores_per_numa ; ++icore ) {
+        const unsigned core_coord = proc_coord.second == icore ? core_coord_swap : icore ;
+        for ( unsigned ith = 0 ; ith < threads_per_core ; ++ith , ++i ) {
+          threads_coord[i].first  = numa_coord ;
+          threads_coord[i].second = core_coord ;
+        }
+      }
+    }
+  }
+
+  return thread_spawn_synchronous ;
+}
+
+} /* namespace hwloc */
+} /* namespace Kokkos */
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
+#if defined( KOKKOS_HAVE_HWLOC )
+
+#include <iostream>
+#include <sstream>
+#include <stdexcept>
+
+/*--------------------------------------------------------------------------*/
+/* Third Party Libraries */
+
+/* Hardware locality library: http://www.open-mpi.org/projects/hwloc/ */
+#include <hwloc.h>
+
+#define  REQUIRED_HWLOC_API_VERSION  0x000010300
+
+#if HWLOC_API_VERSION < REQUIRED_HWLOC_API_VERSION
+#error "Requires  http://www.open-mpi.org/projects/hwloc/  Version 1.3 or greater"
+#endif
+
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace hwloc {
+namespace {
+
+#if DEBUG_PRINT
+
+inline
+void print_bitmap( std::ostream & s , const hwloc_const_bitmap_t bitmap )
+{
+  s << "{" ;
+  for ( int i = hwloc_bitmap_first( bitmap ) ;
+        -1 != i ; i = hwloc_bitmap_next( bitmap , i ) ) {
+    s << " " << i ;
+  }
+  s << " }" ;
+}
+
+#endif
+
+enum { MAX_CORE = 1024 };
+
+std::pair<unsigned,unsigned> s_core_topology(0,0);
+unsigned                     s_core_capacity(0);
+hwloc_topology_t             s_hwloc_topology(0);
+hwloc_bitmap_t               s_hwloc_location(0);
+hwloc_bitmap_t               s_process_binding(0);
+hwloc_bitmap_t               s_core[ MAX_CORE ];
+
+struct Sentinel {
+  ~Sentinel();
+  Sentinel();
+};
+
+bool sentinel()
+{
+  static Sentinel self ;
+
+  if ( 0 == s_hwloc_topology ) {
+    std::cerr << "Kokkos::hwloc ERROR : Called after return from main()" << std::endl ;
+    std::cerr.flush();
+  }
+
+  return 0 != s_hwloc_topology ;
+}
+
+Sentinel::~Sentinel()
+{
+  hwloc_topology_destroy( s_hwloc_topology );
+  hwloc_bitmap_free( s_process_binding );
+  hwloc_bitmap_free( s_hwloc_location );
+
+  s_core_topology.first  = 0 ;
+  s_core_topology.second = 0 ;
+  s_core_capacity   = 0 ;
+  s_hwloc_topology  = 0 ;
+  s_hwloc_location  = 0 ;
+  s_process_binding = 0 ;
+}
+
+Sentinel::Sentinel()
+{
+#if defined(__MIC__)
+  static const bool remove_core_0 = true ;
+#else
+  static const bool remove_core_0 = false ;
+#endif
+
+  s_core_topology   = std::pair<unsigned,unsigned>(0,0);
+  s_core_capacity   = 0 ;
+  s_hwloc_topology  = 0 ;
+  s_hwloc_location  = 0 ;
+  s_process_binding = 0 ;
+
+  for ( unsigned i = 0 ; i < MAX_CORE ; ++i ) s_core[i] = 0 ;
+
+  hwloc_topology_init( & s_hwloc_topology );
+  hwloc_topology_load( s_hwloc_topology );
+
+  s_hwloc_location  = hwloc_bitmap_alloc();
+  s_process_binding = hwloc_bitmap_alloc();
+
+  hwloc_get_cpubind( s_hwloc_topology , s_process_binding ,  HWLOC_CPUBIND_PROCESS );
+
+  if ( remove_core_0 ) {
+
+    const hwloc_obj_t core = hwloc_get_obj_by_type( s_hwloc_topology , HWLOC_OBJ_CORE , 0 );
+
+    if ( hwloc_bitmap_intersects( s_process_binding , core->allowed_cpuset ) ) {
+
+      hwloc_bitmap_t s_process_no_core_zero = hwloc_bitmap_alloc();
+
+      hwloc_bitmap_andnot( s_process_no_core_zero , s_process_binding , core->allowed_cpuset );
+
+      bool ok = 0 == hwloc_set_cpubind( s_hwloc_topology ,
+                                        s_process_no_core_zero ,
+                                        HWLOC_CPUBIND_PROCESS | HWLOC_CPUBIND_STRICT );
+
+      if ( ok ) {
+        hwloc_get_cpubind( s_hwloc_topology , s_process_binding ,  HWLOC_CPUBIND_PROCESS );
+
+        ok = 0 != hwloc_bitmap_isequal( s_process_binding , s_process_no_core_zero );
+      }
+
+      hwloc_bitmap_free( s_process_no_core_zero );
+
+      if ( ! ok ) {
+        std::cerr << "WARNING: Kokkos::hwloc attempted and failed to move process off of core #0" << std::endl ;
+      }
+    }
+  }
+
+  // Choose a hwloc object type for the NUMA level, which may not exist.
+
+  hwloc_obj_type_t root_type = HWLOC_OBJ_TYPE_MAX ;
+
+  {
+    // Object types to search, in order.
+    static const hwloc_obj_type_t candidate_root_type[] =
+      { HWLOC_OBJ_NODE     /* NUMA region     */
+      , HWLOC_OBJ_SOCKET   /* hardware socket */
+      , HWLOC_OBJ_MACHINE  /* local machine   */
+      };
+
+    enum { CANDIDATE_ROOT_TYPE_COUNT =
+             sizeof(candidate_root_type) / sizeof(hwloc_obj_type_t) };
+
+    for ( int k = 0 ; k < CANDIDATE_ROOT_TYPE_COUNT && HWLOC_OBJ_TYPE_MAX == root_type ; ++k ) {
+      if ( 0 < hwloc_get_nbobjs_by_type( s_hwloc_topology , candidate_root_type[k] ) ) {
+        root_type = candidate_root_type[k] ;
+      }
+    }
+  }
+
+  // Determine which of these 'root' types are available to this process.
+  // The process may have been bound (e.g., by MPI) to a subset of these root types.
+  // Determine current location of the master (calling) process>
+
+  hwloc_bitmap_t proc_cpuset_location = hwloc_bitmap_alloc();
+
+  hwloc_get_last_cpu_location( s_hwloc_topology , proc_cpuset_location , HWLOC_CPUBIND_THREAD );
+
+  const unsigned max_root = hwloc_get_nbobjs_by_type( s_hwloc_topology , root_type );
+
+  unsigned root_base     = max_root ;
+  unsigned root_count    = 0 ;
+  unsigned core_per_root = 0 ;
+  unsigned pu_per_core   = 0 ;
+  bool     symmetric     = true ;
+
+  for ( unsigned i = 0 ; i < max_root ; ++i ) {
+
+    const hwloc_obj_t root = hwloc_get_obj_by_type( s_hwloc_topology , root_type , i );
+
+    if ( hwloc_bitmap_intersects( s_process_binding , root->allowed_cpuset ) ) {
+
+      ++root_count ;
+
+      // Remember which root (NUMA) object the master thread is running on.
+      // This will be logical NUMA rank #0 for this process.
+
+      if ( hwloc_bitmap_intersects( proc_cpuset_location, root->allowed_cpuset ) ) {
+        root_base = i ;
+      }
+
+      // Count available cores:
+
+      const unsigned max_core =
+        hwloc_get_nbobjs_inside_cpuset_by_type( s_hwloc_topology ,
+                                                root->allowed_cpuset ,
+                                                HWLOC_OBJ_CORE );
+
+      unsigned core_count = 0 ;
+
+      for ( unsigned j = 0 ; j < max_core ; ++j ) {
+
+        const hwloc_obj_t core =
+          hwloc_get_obj_inside_cpuset_by_type( s_hwloc_topology ,
+                                               root->allowed_cpuset ,
+                                               HWLOC_OBJ_CORE , j );
+
+        // If process' cpuset intersects core's cpuset then process can access this core.
+        // Must use intersection instead of inclusion because the Intel-Phi
+        // MPI may bind the process to only one of the core's hyperthreads.
+        //
+        // Assumption: if the process can access any hyperthread of the core
+        // then it has ownership of the entire core.
+        // This assumes that it would be performance-detrimental
+        // to spawn more than one MPI process per core and use nested threading.
+
+        if ( hwloc_bitmap_intersects( s_process_binding , core->allowed_cpuset ) ) {
+
+          ++core_count ;
+
+          const unsigned pu_count =
+            hwloc_get_nbobjs_inside_cpuset_by_type( s_hwloc_topology ,
+                                                    core->allowed_cpuset ,
+                                                    HWLOC_OBJ_PU );
+
+          if ( pu_per_core == 0 ) pu_per_core = pu_count ;
+
+          // Enforce symmetry by taking the minimum:
+
+          pu_per_core = std::min( pu_per_core , pu_count );
+
+          if ( pu_count != pu_per_core ) symmetric = false ;
+        }
+      }
+
+      if ( 0 == core_per_root ) core_per_root = core_count ;
+
+      // Enforce symmetry by taking the minimum:
+
+      core_per_root = std::min( core_per_root , core_count );
+
+      if ( core_count != core_per_root ) symmetric = false ;
+    }
+  }
+
+  s_core_topology.first  = root_count ;
+  s_core_topology.second = core_per_root ;
+  s_core_capacity        = pu_per_core ;
+
+  // Fill the 's_core' array for fast mapping from a core coordinate to the
+  // hwloc cpuset object required for thread location querying and binding.
+
+  for ( unsigned i = 0 ; i < max_root ; ++i ) {
+
+    const unsigned root_rank = ( i + root_base ) % max_root ;
+
+    const hwloc_obj_t root = hwloc_get_obj_by_type( s_hwloc_topology , root_type , root_rank );
+
+    if ( hwloc_bitmap_intersects( s_process_binding , root->allowed_cpuset ) ) {
+
+      const unsigned max_core =
+        hwloc_get_nbobjs_inside_cpuset_by_type( s_hwloc_topology ,
+                                                root->allowed_cpuset ,
+                                                HWLOC_OBJ_CORE );
+
+      unsigned core_count = 0 ;
+
+      for ( unsigned j = 0 ; j < max_core && core_count < core_per_root ; ++j ) {
+
+        const hwloc_obj_t core =
+          hwloc_get_obj_inside_cpuset_by_type( s_hwloc_topology ,
+                                               root->allowed_cpuset ,
+                                               HWLOC_OBJ_CORE , j );
+
+        if ( hwloc_bitmap_intersects( s_process_binding , core->allowed_cpuset ) ) {
+
+          s_core[ core_count + core_per_root * i ] = core->allowed_cpuset ;
+
+          ++core_count ;
+        }
+      }
+    }
+  }
+
+  hwloc_bitmap_free( proc_cpuset_location );
+
+  if ( ! symmetric ) {
+    std::cout << "Kokkos::hwloc WARNING: Using a symmetric subset of a non-symmetric core topology."
+              << std::endl ;
+  }
+}
+
+
+} // namespace
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+bool available()
+{ return true ; }
+
+unsigned get_available_numa_count()
+{ sentinel(); return s_core_topology.first ; }
+
+unsigned get_available_cores_per_numa()
+{ sentinel(); return s_core_topology.second ; }
+
+unsigned get_available_threads_per_core()
+{ sentinel(); return s_core_capacity ; }
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+unsigned bind_this_thread(
+  const unsigned               coordinate_count ,
+  std::pair<unsigned,unsigned> coordinate[] )
+{
+  unsigned i = 0 ;
+
+  try {
+    const std::pair<unsigned,unsigned> current = get_this_thread_coordinate();
+
+    // Match one of the requests:
+    for ( i = 0 ; i < coordinate_count && current != coordinate[i] ; ++i );
+
+    if ( coordinate_count == i ) {
+      // Match the first request (typically NUMA):
+      for ( i = 0 ; i < coordinate_count && current.first != coordinate[i].first ; ++i );
+    }
+
+    if ( coordinate_count == i ) {
+      // Match any unclaimed request:
+      for ( i = 0 ; i < coordinate_count && ~0u == coordinate[i].first  ; ++i );
+    }
+
+    if ( coordinate_count == i || ! bind_this_thread( coordinate[i] ) ) {
+       // Failed to bind:
+       i = ~0u ;
+    }
+
+    if ( i < coordinate_count ) {
+
+#if DEBUG_PRINT
+      if ( current != coordinate[i] ) {
+        std::cout << "  bind_this_thread: rebinding from ("
+                  << current.first << ","
+                  << current.second
+                  << ") to ("
+                  << coordinate[i].first << ","
+                  << coordinate[i].second
+                  << ")" << std::endl ;
+      }
+#endif
+
+      coordinate[i].first  = ~0u ;
+      coordinate[i].second = ~0u ;
+    }
+  }
+  catch( ... ) {
+    i = ~0u ;
+  }
+
+  return i ;
+}
+
+
+bool bind_this_thread( const std::pair<unsigned,unsigned> coord )
+{
+  if ( ! sentinel() ) return false ;
+
+#if DEBUG_PRINT
+
+  std::cout << "Kokkos::bind_this_thread() at " ;
+
+  hwloc_get_last_cpu_location( s_hwloc_topology ,
+                               s_hwloc_location , HWLOC_CPUBIND_THREAD );
+
+  print_bitmap( std::cout , s_hwloc_location );
+
+  std::cout << " to " ;
+
+  print_bitmap( std::cout , s_core[ coord.second + coord.first * s_core_topology.second ] );
+
+  std::cout << std::endl ;
+
+#endif
+
+  // As safe and fast as possible.
+  // Fast-lookup by caching the coordinate -> hwloc cpuset mapping in 's_core'.
+  return coord.first  < s_core_topology.first &&
+         coord.second < s_core_topology.second &&
+         0 == hwloc_set_cpubind( s_hwloc_topology ,
+                                 s_core[ coord.second + coord.first * s_core_topology.second ] ,
+                                 HWLOC_CPUBIND_THREAD | HWLOC_CPUBIND_STRICT );
+}
+
+bool unbind_this_thread()
+{
+  if ( ! sentinel() ) return false ;
+
+#define HWLOC_DEBUG_PRINT 0
+
+#if HWLOC_DEBUG_PRINT
+
+  std::cout << "Kokkos::unbind_this_thread() from " ;
+
+  hwloc_get_cpubind( s_hwloc_topology , s_hwloc_location , HWLOC_CPUBIND_THREAD );
+
+  print_bitmap( std::cout , s_hwloc_location );
+
+#endif
+
+  const bool result =
+    s_hwloc_topology &&
+    0 == hwloc_set_cpubind( s_hwloc_topology ,
+                            s_process_binding ,
+                            HWLOC_CPUBIND_THREAD | HWLOC_CPUBIND_STRICT );
+
+#if HWLOC_DEBUG_PRINT
+
+  std::cout << " to " ;
+
+  hwloc_get_cpubind( s_hwloc_topology , s_hwloc_location , HWLOC_CPUBIND_THREAD );
+
+  print_bitmap( std::cout , s_hwloc_location );
+
+  std::cout << std::endl ;
+
+#endif
+
+  return result ;
+
+#undef HWLOC_DEBUG_PRINT
+
+}
+
+//----------------------------------------------------------------------------
+
+std::pair<unsigned,unsigned> get_this_thread_coordinate()
+{
+  std::pair<unsigned,unsigned> coord(0u,0u);
+
+  if ( ! sentinel() ) return coord ;
+
+  const unsigned n = s_core_topology.first * s_core_topology.second ;
+
+  // Using the pre-allocated 's_hwloc_location' to avoid memory
+  // allocation by this thread.  This call is NOT thread-safe.
+  hwloc_get_last_cpu_location( s_hwloc_topology ,
+                               s_hwloc_location , HWLOC_CPUBIND_THREAD );
+
+  unsigned i = 0 ;
+
+  while ( i < n && ! hwloc_bitmap_intersects( s_hwloc_location , s_core[ i ] ) ) ++i ;
+
+  if ( i < n ) {
+    coord.first  = i / s_core_topology.second ;
+    coord.second = i % s_core_topology.second ;
+  }
+
+  return coord ;
+}
+
+//----------------------------------------------------------------------------
+
+} /* namespace hwloc */
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#else /* ! defined( KOKKOS_HAVE_HWLOC ) */
+
+namespace Kokkos {
+namespace hwloc {
+
+bool available() { return false ; }
+
+unsigned get_available_numa_count() { return 1 ; }
+unsigned get_available_cores_per_numa() { return 1 ; }
+unsigned get_available_threads_per_core() { return 1 ; }
+
+unsigned bind_this_thread( const unsigned , std::pair<unsigned,unsigned>[] )
+{ return ~0 ; }
+
+bool bind_this_thread( const std::pair<unsigned,unsigned> )
+{ return false ; }
+
+bool unbind_this_thread()
+{ return true ; }
+
+std::pair<unsigned,unsigned> get_this_thread_coordinate()
+{ return std::pair<unsigned,unsigned>(0,0); }
+
+} // namespace hwloc
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif
+
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_spinwait.cpp b/lib/kokkos/core/src/impl/Kokkos_spinwait.cpp
new file mode 100755
index 0000000000..1e9ff91c29
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_spinwait.cpp
@@ -0,0 +1,80 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <Kokkos_Macros.hpp>
+#include <impl/Kokkos_spinwait.hpp>
+
+/*--------------------------------------------------------------------------*/
+
+#if ( KOKKOS_ENABLE_ASM )
+  #if defined( __arm__ )
+    /* No-operation instruction to idle the thread. */
+    #define YIELD   asm volatile("nop")
+  #else
+    /* Pause instruction to prevent excess processor bus usage */
+    #define YIELD   asm volatile("pause\n":::"memory")
+  #endif
+#elif defined( KOKKOS_HAVE_WINTHREAD )
+  #include <process.h>
+  #define YIELD  Sleep(0)
+#else
+  #include <sched.h>
+  #define YIELD  sched_yield()
+#endif
+
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Impl {
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+void spinwait( volatile int & flag , const int value )
+{
+  while ( value == flag ) {
+    YIELD ;
+  }
+}
+#endif
+
+} /* namespace Impl */
+} /* namespace Kokkos */
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_spinwait.hpp b/lib/kokkos/core/src/impl/Kokkos_spinwait.hpp
new file mode 100755
index 0000000000..966291abd9
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_spinwait.hpp
@@ -0,0 +1,64 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//   Kokkos: Manycore Performance-Portable Multidimensional Arrays
+//              Copyright (2012) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions?  Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+
+#ifndef KOKKOS_SPINWAIT_HPP
+#define KOKKOS_SPINWAIT_HPP
+
+#include <Kokkos_Macros.hpp>
+
+namespace Kokkos {
+namespace Impl {
+
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+void spinwait( volatile int & flag , const int value );
+#else
+KOKKOS_INLINE_FUNCTION
+void spinwait( volatile int & , const int ) {}
+#endif
+
+} /* namespace Impl */
+} /* namespace Kokkos */
+
+#endif /* #ifndef KOKKOS_SPINWAIT_HPP */
+
-- 
GitLab


From 0ed5c699cc5145a800426822a75f34e239976a76 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Feb 2015 22:14:27 +0000
Subject: [PATCH 196/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13058
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/accelerator_kokkos.h |  6 ++++++
 src/fix.cpp              | 10 +++++++---
 src/fix.h                |  3 +++
 src/pair.cpp             |  8 ++++++--
 src/pair.h               |  6 ++++++
 src/pair_buck.cpp        |  2 +-
 src/pair_buck.h          |  2 +-
 src/pair_coul_dsf.cpp    |  2 +-
 src/pair_coul_wolf.cpp   |  2 +-
 9 files changed, 32 insertions(+), 9 deletions(-)

diff --git a/src/accelerator_kokkos.h b/src/accelerator_kokkos.h
index dc8bf5d9be..2c542b74fd 100644
--- a/src/accelerator_kokkos.h
+++ b/src/accelerator_kokkos.h
@@ -82,6 +82,12 @@ class ModifyKokkos : public Modify {
   ~ModifyKokkos() {}
 };
 
+class DAT {
+ public:
+  typedef double tdual_xfloat_1d;
+  typedef int tdual_int_2d;
+};
+
 }
 
 #endif
diff --git a/src/fix.cpp b/src/fix.cpp
index 332e3c8aea..60e11de5aa 100644
--- a/src/fix.cpp
+++ b/src/fix.cpp
@@ -91,15 +91,19 @@ Fix::Fix(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   execution_space = Host;
   datamask_read = ALL_MASK;
   datamask_modify = ALL_MASK;
+
+  copymode = 0;
 }
 
 /* ---------------------------------------------------------------------- */
 
 Fix::~Fix()
 {
-  delete [] id;
-  delete [] style;
-  memory->destroy(vatom);
+  if (!copymode) {
+    delete [] id;
+    delete [] style;
+    memory->destroy(vatom);
+  }
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/fix.h b/src/fix.h
index b762f99029..56ff4d0fd1 100644
--- a/src/fix.h
+++ b/src/fix.h
@@ -209,6 +209,9 @@ class Fix : protected Pointers {
   int vflag_global,vflag_atom;
   int maxvatom;
 
+  int copymode;   // if set, do not deallocate during destruction
+                  // required when classes are used as functors by Kokkos
+
   void v_setup(int);
   void v_tally(int, int *, double, double *);
 
diff --git a/src/pair.cpp b/src/pair.cpp
index 42ad10032b..27811567c4 100644
--- a/src/pair.cpp
+++ b/src/pair.cpp
@@ -104,14 +104,18 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp)
   execution_space = Host;
   datamask_read = ALL_MASK;
   datamask_modify = ALL_MASK;
+
+  copymode = 0;
 }
 
 /* ---------------------------------------------------------------------- */
 
 Pair::~Pair()
 {
-  memory->destroy(eatom);
-  memory->destroy(vatom);
+  if (!copymode) {
+    memory->destroy(eatom);
+    memory->destroy(vatom);
+  }
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/pair.h b/src/pair.h
index d58b79de9d..e7278a0d70 100644
--- a/src/pair.h
+++ b/src/pair.h
@@ -15,6 +15,7 @@
 #define LMP_PAIR_H
 
 #include "pointers.h"
+#include "accelerator_kokkos.h"
 
 namespace LAMMPS_NS {
 
@@ -167,6 +168,8 @@ class Pair : protected Pointers {
 
   virtual int pack_forward_comm(int, int *, double *, int, int *) {return 0;}
   virtual void unpack_forward_comm(int, int, double *) {}
+  virtual int pack_forward_comm_kokkos(int, DAT::tdual_int_2d, int, DAT::tdual_xfloat_1d&, int, int *) {return 0;};
+  virtual void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d&) {}
   virtual int pack_reverse_comm(int, int, double *) {return 0;}
   virtual void unpack_reverse_comm(int, int *, double *) {}
   virtual double memory_usage();
@@ -207,6 +210,9 @@ class Pair : protected Pointers {
   int vflag_fdotr;
   int maxeatom,maxvatom;
 
+  int copymode;   // if set, do not deallocate during destruction
+                  // required when classes are used as functors by Kokkos
+
   virtual void ev_setup(int, int);
   void ev_unset();
   void ev_tally_full(int, double, double, double, double, double, double);
diff --git a/src/pair_buck.cpp b/src/pair_buck.cpp
index 096d4d0ff6..5eaadd72c9 100644
--- a/src/pair_buck.cpp
+++ b/src/pair_buck.cpp
@@ -38,7 +38,7 @@ PairBuck::PairBuck(LAMMPS *lmp) : Pair(lmp)
 
 PairBuck::~PairBuck()
 {
-  if (allocated) {
+  if (allocated && !copymode) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
 
diff --git a/src/pair_buck.h b/src/pair_buck.h
index bdcb1560eb..d74934de82 100644
--- a/src/pair_buck.h
+++ b/src/pair_buck.h
@@ -47,7 +47,7 @@ class PairBuck : public Pair {
   double **a,**rho,**c;
   double **rhoinv,**buck1,**buck2,**offset;
 
-  void allocate();
+  virtual void allocate();
 };
 
 }
diff --git a/src/pair_coul_dsf.cpp b/src/pair_coul_dsf.cpp
index 0aba5548db..17b3dfaa71 100644
--- a/src/pair_coul_dsf.cpp
+++ b/src/pair_coul_dsf.cpp
@@ -52,7 +52,7 @@ PairCoulDSF::PairCoulDSF(LAMMPS *lmp) : Pair(lmp)
 
 PairCoulDSF::~PairCoulDSF()
 {
-  if (allocated) {
+  if (allocated && !copymode) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
   }
diff --git a/src/pair_coul_wolf.cpp b/src/pair_coul_wolf.cpp
index 799b672a4e..4687a75fc4 100644
--- a/src/pair_coul_wolf.cpp
+++ b/src/pair_coul_wolf.cpp
@@ -43,7 +43,7 @@ PairCoulWolf::PairCoulWolf(LAMMPS *lmp) : Pair(lmp)
 
 PairCoulWolf::~PairCoulWolf()
 {
-  if (allocated) {
+  if (allocated && !copymode) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
   }
-- 
GitLab


From 2b80ac3d86a5ce918ab3a448d94bef548c568f4a Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Feb 2015 22:14:38 +0000
Subject: [PATCH 197/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13059
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/accelerate_kokkos.html | 3 +++
 doc/accelerate_kokkos.txt  | 3 +++
 doc/fix_ttm.html           | 6 +++---
 doc/fix_ttm.txt            | 6 +++---
 4 files changed, 12 insertions(+), 6 deletions(-)

diff --git a/doc/accelerate_kokkos.html b/doc/accelerate_kokkos.html
index 8a15632f1e..fa3c98cefc 100644
--- a/doc/accelerate_kokkos.html
+++ b/doc/accelerate_kokkos.html
@@ -508,4 +508,7 @@ available backend programming models.  Specifically, Kokkos requires
 extensive C++ support from the Kernel language.  This is expected to
 change in the future.
 </P>
+<P>Kokkos must be built with a C++11 compatible compiler.  For example,
+gcc 4.7.2 or later.
+</P>
 </HTML>
diff --git a/doc/accelerate_kokkos.txt b/doc/accelerate_kokkos.txt
index d820b06058..5433ff5864 100644
--- a/doc/accelerate_kokkos.txt
+++ b/doc/accelerate_kokkos.txt
@@ -504,3 +504,6 @@ Currently Kokkos does not support AMD GPUs due to limits in the
 available backend programming models.  Specifically, Kokkos requires
 extensive C++ support from the Kernel language.  This is expected to
 change in the future.
+
+Kokkos must be built with a C++11 compatible compiler.  For example,
+gcc 4.7.2 or later.
diff --git a/doc/fix_ttm.html b/doc/fix_ttm.html
index 56aa9076fb..50a1c614ad 100644
--- a/doc/fix_ttm.html
+++ b/doc/fix_ttm.html
@@ -77,9 +77,9 @@ high velocity to simulate a radiation event.
 ttm/mod.  Fix ttm/mod adds options to account for external heat
 sources (e.g. at a surface) and for specifying parameters that allow
 the electronic heat capacity to depend strongly on electronic
-termpature.  It is more expensive computationally than fix ttm because
-it treats the thermal diffusion equation as non-linear.  More details
-on fix ttm/mod are given below.
+temperature.  It is more expensive computationally than fix ttm
+because it treats the thermal diffusion equation as non-linear.  More
+details on fix ttm/mod are given below.
 </P>
 <P>Heat transfer between the electronic and atomic subsystems is carried
 out via an inhomogeneous Langevin thermostat.  This thermostat differs
diff --git a/doc/fix_ttm.txt b/doc/fix_ttm.txt
index 43fc642448..44850cb88d 100644
--- a/doc/fix_ttm.txt
+++ b/doc/fix_ttm.txt
@@ -66,9 +66,9 @@ The description in this sub-section applies to both fix ttm and fix
 ttm/mod.  Fix ttm/mod adds options to account for external heat
 sources (e.g. at a surface) and for specifying parameters that allow
 the electronic heat capacity to depend strongly on electronic
-termpature.  It is more expensive computationally than fix ttm because
-it treats the thermal diffusion equation as non-linear.  More details
-on fix ttm/mod are given below.
+temperature.  It is more expensive computationally than fix ttm
+because it treats the thermal diffusion equation as non-linear.  More
+details on fix ttm/mod are given below.
 
 Heat transfer between the electronic and atomic subsystems is carried
 out via an inhomogeneous Langevin thermostat.  This thermostat differs
-- 
GitLab


From 88cd36c8a2f631ee4cf16512962ad3346f572b96 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Feb 2015 22:19:01 +0000
Subject: [PATCH 198/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13060
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_commands.html |  6 +++---
 doc/Section_commands.txt  |  8 ++++----
 doc/fix_langevin.html     | 25 +++++++++++++++++++++++++
 doc/fix_langevin.txt      | 24 ++++++++++++++++++++++++
 doc/pair_buck.html        |  2 ++
 doc/pair_buck.txt         |  1 +
 doc/pair_coul.html        |  6 ++++++
 doc/pair_coul.txt         |  3 +++
 doc/pair_eam.html         |  2 ++
 doc/pair_eam.txt          |  1 +
 10 files changed, 71 insertions(+), 7 deletions(-)

diff --git a/doc/Section_commands.html b/doc/Section_commands.html
index 608b5346c3..ee477a76da 100644
--- a/doc/Section_commands.html
+++ b/doc/Section_commands.html
@@ -479,11 +479,11 @@ KOKKOS, o = USER-OMP, t = OPT.
 <TR ALIGN="center"><TD ><A HREF = "pair_none.html">none</A></TD><TD ><A HREF = "pair_hybrid.html">hybrid</A></TD><TD ><A HREF = "pair_hybrid.html">hybrid/overlay</A></TD><TD ><A HREF = "pair_adp.html">adp (o)</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "pair_airebo.html">airebo (o)</A></TD><TD ><A HREF = "pair_beck.html">beck (go)</A></TD><TD ><A HREF = "pair_body.html">body</A></TD><TD ><A HREF = "pair_bop.html">bop</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "pair_born.html">born (go)</A></TD><TD ><A HREF = "pair_born.html">born/coul/long (cgo)</A></TD><TD ><A HREF = "pair_born.html">born/coul/msm (o)</A></TD><TD ><A HREF = "pair_born.html">born/coul/wolf (go)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_brownian.html">brownian (o)</A></TD><TD ><A HREF = "pair_brownian.html">brownian/poly (o)</A></TD><TD ><A HREF = "pair_buck.html">buck (cgo)</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/cut (cgo)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_brownian.html">brownian (o)</A></TD><TD ><A HREF = "pair_brownian.html">brownian/poly (o)</A></TD><TD ><A HREF = "pair_buck.html">buck (cgko)</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/cut (cgo)</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "pair_buck.html">buck/coul/long (cgo)</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/msm (o)</A></TD><TD ><A HREF = "pair_buck_long.html">buck/long/coul/long (o)</A></TD><TD ><A HREF = "pair_colloid.html">colloid (go)</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "pair_comb.html">comb (o)</A></TD><TD ><A HREF = "pair_comb.html">comb3</A></TD><TD ><A HREF = "pair_coul.html">coul/cut (gko)</A></TD><TD ><A HREF = "pair_coul.html">coul/debye (go)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/dsf (go)</A></TD><TD ><A HREF = "pair_coul.html">coul/long (go)</A></TD><TD ><A HREF = "pair_coul.html">coul/msm</A></TD><TD ><A HREF = "pair_coul.html">coul/wolf (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_dpd.html">dpd (o)</A></TD><TD ><A HREF = "pair_dpd.html">dpd/tstat (o)</A></TD><TD ><A HREF = "pair_dsmc.html">dsmc</A></TD><TD ><A HREF = "pair_eam.html">eam (cgot)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/dsf (gko)</A></TD><TD ><A HREF = "pair_coul.html">coul/long (go)</A></TD><TD ><A HREF = "pair_coul.html">coul/msm</A></TD><TD ><A HREF = "pair_coul.html">coul/wolf (ko)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_dpd.html">dpd (o)</A></TD><TD ><A HREF = "pair_dpd.html">dpd/tstat (o)</A></TD><TD ><A HREF = "pair_dsmc.html">dsmc</A></TD><TD ><A HREF = "pair_eam.html">eam (cgkot)</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam/alloy (cgot)</A></TD><TD ><A HREF = "pair_eam.html">eam/fs (cgot)</A></TD><TD ><A HREF = "pair_eim.html">eim (o)</A></TD><TD ><A HREF = "pair_gauss.html">gauss (go)</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "pair_gayberne.html">gayberne (gio)</A></TD><TD ><A HREF = "pair_gran.html">gran/hertz/history (o)</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke (co)</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke/history (o)</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/lj (o)</A></TD><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/morse (o)</A></TD><TD ><A HREF = "pair_kim.html">kim</A></TD><TD ><A HREF = "pair_lcbop.html">lcbop</A></TD></TR>
diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt
index 2b9efad671..d86bf57177 100644
--- a/doc/Section_commands.txt
+++ b/doc/Section_commands.txt
@@ -732,7 +732,7 @@ KOKKOS, o = USER-OMP, t = OPT.
 "born/coul/wolf (go)"_pair_born.html,
 "brownian (o)"_pair_brownian.html,
 "brownian/poly (o)"_pair_brownian.html,
-"buck (cgo)"_pair_buck.html,
+"buck (cgko)"_pair_buck.html,
 "buck/coul/cut (cgo)"_pair_buck.html,
 "buck/coul/long (cgo)"_pair_buck.html,
 "buck/coul/msm (o)"_pair_buck.html,
@@ -742,14 +742,14 @@ KOKKOS, o = USER-OMP, t = OPT.
 "comb3"_pair_comb.html,
 "coul/cut (gko)"_pair_coul.html,
 "coul/debye (go)"_pair_coul.html,
-"coul/dsf (go)"_pair_coul.html,
+"coul/dsf (gko)"_pair_coul.html,
 "coul/long (go)"_pair_coul.html,
 "coul/msm"_pair_coul.html,
-"coul/wolf (o)"_pair_coul.html,
+"coul/wolf (ko)"_pair_coul.html,
 "dpd (o)"_pair_dpd.html,
 "dpd/tstat (o)"_pair_dpd.html,
 "dsmc"_pair_dsmc.html,
-"eam (cgot)"_pair_eam.html,
+"eam (cgkot)"_pair_eam.html,
 "eam/alloy (cgot)"_pair_eam.html,
 "eam/fs (cgot)"_pair_eam.html,
 "eim (o)"_pair_eim.html,
diff --git a/doc/fix_langevin.html b/doc/fix_langevin.html
index 38c2c0ee53..6e65e257aa 100644
--- a/doc/fix_langevin.html
+++ b/doc/fix_langevin.html
@@ -11,6 +11,8 @@
 
 <H3>fix langevin command 
 </H3>
+<H3>fix langevin/kk command 
+</H3>
 <P><B>Syntax:</B>
 </P>
 <PRE>fix ID group-ID langevin Tstart Tstop damp seed keyword values ... 
@@ -268,6 +270,29 @@ generates an average temperature of 220 K, instead of 300 K.
 </P>
 <HR>
 
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+functionally the same as the corresponding style without the suffix.
+They have been optimized to run faster, depending on your available
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+of the manual.  The accelerated styles take the same arguments and
+should produce the same results, except for round-off and precision
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, USER-OMP and OPT packages, respectively.  They are only
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
 <P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
 </P>
 <P>No information about this fix is written to <A HREF = "restart.html">binary restart
diff --git a/doc/fix_langevin.txt b/doc/fix_langevin.txt
index 9bb2c67a9f..ed741c804c 100644
--- a/doc/fix_langevin.txt
+++ b/doc/fix_langevin.txt
@@ -7,6 +7,7 @@
 :line
 
 fix langevin command :h3
+fix langevin/kk command :h3
 
 [Syntax:]
 
@@ -256,6 +257,29 @@ generates an average temperature of 220 K, instead of 300 K.
 
 :line
 
+Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
+functionally the same as the corresponding style without the suffix.
+They have been optimized to run faster, depending on your available
+hardware, as discussed in "Section_accelerate"_Section_accelerate.html
+of the manual.  The accelerated styles take the same arguments and
+should produce the same results, except for round-off and precision
+issues.
+
+These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, USER-OMP and OPT packages, respectively.  They are only
+enabled if LAMMPS was built with those packages.  See the "Making
+LAMMPS"_Section_start.html#start_3 section for more info.
+
+You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the "-suffix command-line
+switch"_Section_start.html#start_7 when you invoke LAMMPS, or you can
+use the "suffix"_suffix.html command in your input script.
+
+See "Section_accelerate"_Section_accelerate.html of the manual for
+more instructions on how to use the accelerated styles effectively.
+
+:line
+
 [Restart, fix_modify, output, run start/stop, minimize info:]
 
 No information about this fix is written to "binary restart
diff --git a/doc/pair_buck.html b/doc/pair_buck.html
index 9dc9c33828..8671839fef 100644
--- a/doc/pair_buck.html
+++ b/doc/pair_buck.html
@@ -15,6 +15,8 @@
 </H3>
 <H3>pair_style buck/gpu command 
 </H3>
+<H3>pair_style buck/kk command 
+</H3>
 <H3>pair_style buck/omp command 
 </H3>
 <H3>pair_style buck/coul/cut command 
diff --git a/doc/pair_buck.txt b/doc/pair_buck.txt
index 3bda6e6f2e..bdda6501d8 100644
--- a/doc/pair_buck.txt
+++ b/doc/pair_buck.txt
@@ -9,6 +9,7 @@
 pair_style buck command :h3
 pair_style buck/cuda command :h3
 pair_style buck/gpu command :h3
+pair_style buck/kk command :h3
 pair_style buck/omp command :h3
 pair_style buck/coul/cut command :h3
 pair_style buck/coul/cut/cuda command :h3
diff --git a/doc/pair_coul.html b/doc/pair_coul.html
index 8444990287..cb12b603ea 100644
--- a/doc/pair_coul.html
+++ b/doc/pair_coul.html
@@ -13,6 +13,8 @@
 </H3>
 <H3>pair_style coul/cut/gpu command 
 </H3>
+<H3>pair_style coul/cut/kk command 
+</H3>
 <H3>pair_style coul/cut/omp command 
 </H3>
 <H3>pair_style coul/debye command 
@@ -25,6 +27,8 @@
 </H3>
 <H3>pair_style coul/dsf/gpu command 
 </H3>
+<H3>pair_style coul/dsf/kk command 
+</H3>
 <H3>pair_style coul/dsf/omp command 
 </H3>
 <H3>pair_style coul/long command 
@@ -39,6 +43,8 @@
 </H3>
 <H3>pair_style coul/wolf command 
 </H3>
+<H3>pair_style coul/wolf/kk command 
+</H3>
 <H3>pair_style coul/wolf/omp command 
 </H3>
 <H3>pair_style tip4p/cut command 
diff --git a/doc/pair_coul.txt b/doc/pair_coul.txt
index a7bda947ca..500d1c9ce7 100644
--- a/doc/pair_coul.txt
+++ b/doc/pair_coul.txt
@@ -8,12 +8,14 @@
 
 pair_style coul/cut command :h3
 pair_style coul/cut/gpu command :h3
+pair_style coul/cut/kk command :h3
 pair_style coul/cut/omp command :h3
 pair_style coul/debye command :h3
 pair_style coul/debye/gpu command :h3
 pair_style coul/debye/omp command :h3
 pair_style coul/dsf command :h3
 pair_style coul/dsf/gpu command :h3
+pair_style coul/dsf/kk command :h3
 pair_style coul/dsf/omp command :h3
 pair_style coul/long command :h3
 pair_style coul/long/omp command :h3
@@ -21,6 +23,7 @@ pair_style coul/long/gpu command :h3
 pair_style coul/msm command :h3
 pair_style coul/msm/omp command :h3
 pair_style coul/wolf command :h3
+pair_style coul/wolf/kk command :h3
 pair_style coul/wolf/omp command :h3
 pair_style tip4p/cut command :h3
 pair_style tip4p/long command :h3
diff --git a/doc/pair_eam.html b/doc/pair_eam.html
index 9b861197ca..9c8ef97aa8 100644
--- a/doc/pair_eam.html
+++ b/doc/pair_eam.html
@@ -15,6 +15,8 @@
 </H3>
 <H3>pair_style eam/gpu command 
 </H3>
+<H3>pair_style eam/kk command 
+</H3>
 <H3>pair_style eam/omp command 
 </H3>
 <H3>pair_style eam/opt command 
diff --git a/doc/pair_eam.txt b/doc/pair_eam.txt
index 07a369d27b..5a90e0780b 100644
--- a/doc/pair_eam.txt
+++ b/doc/pair_eam.txt
@@ -9,6 +9,7 @@
 pair_style eam command :h3
 pair_style eam/cuda command :h3
 pair_style eam/gpu command :h3
+pair_style eam/kk command :h3
 pair_style eam/omp command :h3
 pair_style eam/opt command :h3
 pair_style eam/alloy command :h3
-- 
GitLab


From 5f0be8b74a773d1bd605094cc847d3c2bff42812 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Feb 2015 22:23:46 +0000
Subject: [PATCH 199/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13061
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index 50205b32c0..2a0a6fbf4f 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "3 Feb 2015"
+#define LAMMPS_VERSION "4 Feb 2014"
-- 
GitLab


From 6c48e6f6d59918b9e669539fb861ce1f26ec6d8d Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Feb 2015 22:23:48 +0000
Subject: [PATCH 200/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13062
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index a9d50e3436..766bc8e031 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="3 Feb 2015 version">
+<META NAME="docnumber" CONTENT="4 Feb 2014 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>3 Feb 2015 version 
+<CENTER><H4>4 Feb 2014 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index ced3fd563a..d9c7d21afe 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="3 Feb 2015 version">
+<META NAME="docnumber" CONTENT="4 Feb 2014 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-3 Feb 2015 version :c,h4
+4 Feb 2014 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From 184f61199dbb691e408dd46ab72bf62f4d8dc0d9 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 5 Feb 2015 23:57:37 +0000
Subject: [PATCH 201/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13066
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/neighbor.cpp | 19 +++++++++++++++++++
 1 file changed, 19 insertions(+)

diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index f9389a47cf..a46bd82830 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -629,6 +629,25 @@ void Neighbor::init()
           }
         }
       }
+
+      // output neighbor list info, only first time or when changed
+
+      if (me == 0) {
+        if (logfile) {
+          fprintf(logfile,"Neighbor list info ...\n");
+          fprintf(logfile,"  %d neighbor list requests\n", old_nrequest);
+          fprintf(logfile,"  update every %d steps, delay %d steps, check %s\n",
+                  every, delay, dist_check ? "yes" : "no");
+          fprintf(logfile,"  master list distance cutoff = %g\n",cutneighmax);
+        }
+        if (screen) {
+          fprintf(screen,"Neighbor list info ...\n");
+          fprintf(screen,"  %d neighbor list requests\n", old_nrequest);
+          fprintf(screen,"  update every %d steps, delay %d steps, check %s\n",
+                  every, delay, dist_check ? "yes" : "no");
+          fprintf(screen,"  master list distance cutoff = %g\n",cutneighmax);
+        }
+      }
     }
 
     // allocate initial pages for each list, except if listcopy set
-- 
GitLab


From 100eae084a7e0f2f6c973be8e7c43cd032feb59c Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 6 Feb 2015 00:19:20 +0000
Subject: [PATCH 202/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13067
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/neighbor.cpp | 59 ++++++++++++++++++++++++++++++------------------
 src/neighbor.h   | 11 +++++----
 2 files changed, 43 insertions(+), 27 deletions(-)

diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index a46bd82830..db4cbad693 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -132,12 +132,17 @@ Neighbor::Neighbor(LAMMPS *lmp) : Pointers(lmp)
   nrequest = maxrequest = 0;
   requests = NULL;
 
-  old_style = BIN;
+  old_nrequest = 0;
+  old_requests = NULL;
+
+  old_style = style;
   old_triclinic = 0;
   old_pgsize = pgsize;
   old_oneatom = oneatom;
-  old_nrequest = 0;
-  old_requests = NULL;
+  old_every = every;
+  old_delay = delay;
+  old_check = dist_check;
+  old_cutoff = cutneighmax;
 
   // bond lists
 
@@ -629,25 +634,6 @@ void Neighbor::init()
           }
         }
       }
-
-      // output neighbor list info, only first time or when changed
-
-      if (me == 0) {
-        if (logfile) {
-          fprintf(logfile,"Neighbor list info ...\n");
-          fprintf(logfile,"  %d neighbor list requests\n", old_nrequest);
-          fprintf(logfile,"  update every %d steps, delay %d steps, check %s\n",
-                  every, delay, dist_check ? "yes" : "no");
-          fprintf(logfile,"  master list distance cutoff = %g\n",cutneighmax);
-        }
-        if (screen) {
-          fprintf(screen,"Neighbor list info ...\n");
-          fprintf(screen,"  %d neighbor list requests\n", old_nrequest);
-          fprintf(screen,"  update every %d steps, delay %d steps, check %s\n",
-                  every, delay, dist_check ? "yes" : "no");
-          fprintf(screen,"  master list distance cutoff = %g\n",cutneighmax);
-        }
-      }
     }
 
     // allocate initial pages for each list, except if listcopy set
@@ -798,6 +784,28 @@ void Neighbor::init()
 #endif
   }
 
+  // output neighbor list info, only first time or when info changes
+
+  if (!same || every != old_every || delay != old_delay || 
+      old_check != dist_check || old_cutoff != cutneighmax) {
+    if (me == 0) {
+      if (logfile) {
+        fprintf(logfile,"Neighbor list info ...\n");
+        fprintf(logfile,"  %d neighbor list requests\n",nrequest);
+        fprintf(logfile,"  update every %d steps, delay %d steps, check %s\n",
+                every,delay,dist_check ? "yes" : "no");
+        fprintf(logfile,"  master list distance cutoff = %g\n",cutneighmax);
+      }
+      if (screen) {
+        fprintf(screen,"Neighbor list info ...\n");
+        fprintf(screen,"  %d neighbor list requests\n",nrequest);
+        fprintf(screen,"  update every %d steps, delay %d steps, check %s\n",
+                every,delay,dist_check ? "yes" : "no");
+        fprintf(screen,"  master list distance cutoff = %g\n",cutneighmax);
+      }
+    }
+  }
+
   // mark all current requests as processed
   // delete old requests
   // copy current requests and style to old for next run
@@ -805,12 +813,19 @@ void Neighbor::init()
   for (i = 0; i < nrequest; i++) requests[i]->unprocessed = 0;
   for (i = 0; i < old_nrequest; i++) delete old_requests[i];
   memory->sfree(old_requests);
+
   old_nrequest = nrequest;
   old_requests = requests;
   nrequest = maxrequest = 0;
   requests = NULL;
   old_style = style;
   old_triclinic = triclinic;
+  old_pgsize = pgsize;
+  old_oneatom = oneatom;
+  old_every = every;
+  old_delay = delay;
+  old_check = dist_check;
+  old_cutoff = cutneighmax;
 
   // ------------------------------------------------------------------
   // topology lists
diff --git a/src/neighbor.h b/src/neighbor.h
index 8c90569dfd..01402ab339 100644
--- a/src/neighbor.h
+++ b/src/neighbor.h
@@ -49,11 +49,12 @@ class Neighbor : protected Pointers {
   class NeighRequest **requests;   // from Pair, Fix, Compute, Command classes
   int maxrequest;
 
-  int old_style;                   // previous run info to avoid
-  int old_nrequest;                // re-creation of pairwise neighbor lists
-  int old_triclinic;
-  int old_pgsize;
-  int old_oneatom;
+  int old_style,old_nrequest;      // previous run info to avoid
+  int old_triclinic,old_pgsize;    // re-creation of pairwise neighbor lists
+  int old_oneatom,old_every;
+  int old_delay,old_check;
+  double old_cutoff;
+
   class NeighRequest **old_requests;
 
   int nlist;                       // pairwise neighbor lists
-- 
GitLab


From 7b1005eeae7b2e5d5b75eef5424fbc31c2662518 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 6 Feb 2015 00:22:29 +0000
Subject: [PATCH 203/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13068
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/fix_ttm.html | 12 ++++++------
 doc/fix_ttm.txt  | 12 ++++++------
 2 files changed, 12 insertions(+), 12 deletions(-)

diff --git a/doc/fix_ttm.html b/doc/fix_ttm.html
index 50a1c614ad..5b066f017f 100644
--- a/doc/fix_ttm.html
+++ b/doc/fix_ttm.html
@@ -126,7 +126,7 @@ functional form for the temperature dependence of the electronic
 specific heat, but ignored temperature dependencies of any of the
 other parameters.  See more discussion below for fix ttm/mod.
 </P>
-<P>These fixes requires use of periodic boundary conditions and a 3D
+<P>These fixes require use of periodic boundary conditions and a 3D
 simulation.  Periodic boundary conditions are also used in the heat
 equation solve for the electronic subsystem.  This varies from the
 approach of <A HREF = "#Rutherford">(Rutherford)</A> where the atomic subsystem was
@@ -165,14 +165,14 @@ the electronic subsystem.  The ordering of the Nx*Ny*Nz columns is
 with the z index varing fastest, y the next fastest, and x the
 slowest.
 </P>
-<P>These fixes do not change the coordinates of its atoms; they only
+<P>These fixes do not change the coordinates of their atoms; they only
 scales their velocities.  Thus a time integration fix (e.g. <A HREF = "fix_nve.html">fix
 nve</A>) should still be used to time integrate the affected
-atoms.  Th fixes should not normally be used on atoms that have their
+atoms.  The fixes should not normally be used on atoms that have their
 temperature controlled by another fix - e.g. <A HREF = "fix_nh.html">fix nvt</A> or
 <A HREF = "fix_langevin.html">fix langevin</A>.
 </P>
-<P>IMPORTANT NOTE: The current implementation of these fixes creates a
+<P>IMPORTANT NOTE: The current implementations of these fixes create a
 copy of the electron grid that overlays the entire simulation domain,
 for each processor.  Values on the grid are summed across all
 processors.  Thus you should insure that this grid is not too large,
@@ -264,8 +264,8 @@ T_e_min, temperature units
 
 <P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
 </P>
-<P>These fixes writes the state of the electronic subsystem and the
-energy exchange between the subsystems to <A HREF = "restart.html">binary restart
+<P>These fixes write the state of the electronic subsystem and the energy
+exchange between the subsystems to <A HREF = "restart.html">binary restart
 files</A>.  See the <A HREF = "read_restart.html">read_restart</A> command
 for info on how to re-specify a fix in an input script that reads a
 restart file, so that the operation of the fix continues in an
diff --git a/doc/fix_ttm.txt b/doc/fix_ttm.txt
index 44850cb88d..3b69cc6df4 100644
--- a/doc/fix_ttm.txt
+++ b/doc/fix_ttm.txt
@@ -115,7 +115,7 @@ functional form for the temperature dependence of the electronic
 specific heat, but ignored temperature dependencies of any of the
 other parameters.  See more discussion below for fix ttm/mod.
 
-These fixes requires use of periodic boundary conditions and a 3D
+These fixes require use of periodic boundary conditions and a 3D
 simulation.  Periodic boundary conditions are also used in the heat
 equation solve for the electronic subsystem.  This varies from the
 approach of "(Rutherford)"_#Rutherford where the atomic subsystem was
@@ -154,14 +154,14 @@ the electronic subsystem.  The ordering of the Nx*Ny*Nz columns is
 with the z index varing fastest, y the next fastest, and x the
 slowest.
 
-These fixes do not change the coordinates of its atoms; they only
+These fixes do not change the coordinates of their atoms; they only
 scales their velocities.  Thus a time integration fix (e.g. "fix
 nve"_fix_nve.html) should still be used to time integrate the affected
-atoms.  Th fixes should not normally be used on atoms that have their
+atoms.  The fixes should not normally be used on atoms that have their
 temperature controlled by another fix - e.g. "fix nvt"_fix_nh.html or
 "fix langevin"_fix_langevin.html.
 
-IMPORTANT NOTE: The current implementation of these fixes creates a
+IMPORTANT NOTE: The current implementations of these fixes create a
 copy of the electron grid that overlays the entire simulation domain,
 for each processor.  Values on the grid are summed across all
 processors.  Thus you should insure that this grid is not too large,
@@ -253,8 +253,8 @@ T_e_min, temperature units :pre
 
 [Restart, fix_modify, output, run start/stop, minimize info:]
 
-These fixes writes the state of the electronic subsystem and the
-energy exchange between the subsystems to "binary restart
+These fixes write the state of the electronic subsystem and the energy
+exchange between the subsystems to "binary restart
 files"_restart.html.  See the "read_restart"_read_restart.html command
 for info on how to re-specify a fix in an input script that reads a
 restart file, so that the operation of the fix continues in an
-- 
GitLab


From 1091ba11319820a762c3a110e7567f5ba3af45d8 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 6 Feb 2015 16:19:34 +0000
Subject: [PATCH 204/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13069
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/fix_shear_history.cpp | 40 ++++++++++++++-------------------------
 src/fix_shear_history.h   |  3 +--
 src/write_restart.cpp     | 11 ++++++++---
 3 files changed, 23 insertions(+), 31 deletions(-)

diff --git a/src/fix_shear_history.cpp b/src/fix_shear_history.cpp
index 3f6353dd11..ddfe2224d9 100644
--- a/src/fix_shear_history.cpp
+++ b/src/fix_shear_history.cpp
@@ -128,30 +128,19 @@ void FixShearHistory::allocate_pages()
   }
 }
 
-/* ----------------------------------------------------------------------
-   called by setup of run or minimize
-   called by write_restart as input script command
-   only invoke pre_exchange() if neigh list stores more current history info
-     than npartner/partner arrays in this fix
-   that will only be case if pair->compute() has been invoked since
-     update of npartner/partner
-   this logic avoids 2 problems:
-     run 100; write_restart; run 100
-       setup_pre_exchange is called twice (by write_restart and 2nd run setup)
-       w/out a neighbor list being created in between
-     read_restart; run 100
-       setup_pre_exchange called by run setup whacks restart shear history info
-------------------------------------------------------------------------- */
-
-void FixShearHistory::setup_pre_exchange()
-{
-  if (*computeflag) pre_exchange();
-  *computeflag = 0;
-}
-
 /* ----------------------------------------------------------------------
    copy shear partner info from neighbor lists to atom arrays
-   so can be migrated or stored with atoms
+   should be called whenever neighbor list stores current history info
+     and need to have atoms store the info
+   e.g. so atoms can migrate to new procs or between runs
+     when atoms may be added or deleted (neighbor list becomes out-of-date)
+   the next granular neigh list build will put this info back into neigh list
+   called during run before atom exchanges
+   called at end of run via post_run()
+   do not call during setup of run (setup_pre_exchange)
+     b/c there is no guarantee of a current neigh list (even on continued run)
+   if run command does a 2nd run with pre = no, then no neigh list
+     will be built, but old neigh list will still have the info
 ------------------------------------------------------------------------- */
 
 void FixShearHistory::pre_exchange()
@@ -262,15 +251,14 @@ void FixShearHistory::pre_exchange()
 
 /* ---------------------------------------------------------------------- */
 
-void FixShearHistory::min_setup_pre_exchange()
+void FixShearHistory::min_pre_exchange()
 {
-  if (*computeflag) pre_exchange();
-  *computeflag = 0;
+  pre_exchange();
 }
 
 /* ---------------------------------------------------------------------- */
 
-void FixShearHistory::min_pre_exchange()
+void FixShearHistory::post_run()
 {
   pre_exchange();
 }
diff --git a/src/fix_shear_history.h b/src/fix_shear_history.h
index 347049872f..8b32f3fec7 100644
--- a/src/fix_shear_history.h
+++ b/src/fix_shear_history.h
@@ -34,10 +34,9 @@ class FixShearHistory : public Fix {
   ~FixShearHistory();
   int setmask();
   void init();
-  void setup_pre_exchange();
   virtual void pre_exchange();
-  void min_setup_pre_exchange();
   void min_pre_exchange();
+  void post_run();
 
   double memory_usage();
   void grow_arrays(int);
diff --git a/src/write_restart.cpp b/src/write_restart.cpp
index 553294b865..83edc522fe 100644
--- a/src/write_restart.cpp
+++ b/src/write_restart.cpp
@@ -113,11 +113,16 @@ void WriteRestart::command(int narg, char **arg)
   lmp->init();
 
   // move atoms to new processors before writing file
-  // do setup_pre_exchange to force update of per-atom info if needed
   // enforce PBC in case atoms are outside box
   // call borders() to rebuild atom map since exchange() destroys map
-
-  modify->setup_pre_exchange();
+  // NOTE: removed call to setup_pre_exchange
+  //   used to be needed by fixShearHistory for granular
+  //   to move history info from neigh list to atoms between runs
+  //   but now that is done via FIx::post_run()
+  //   don't think any other fix needs this or should do it
+  //   e.g. fix evaporate should not delete more atoms
+
+  // modify->setup_pre_exchange();
   if (domain->triclinic) domain->x2lamda(atom->nlocal);
   domain->pbc();
   domain->reset_box();
-- 
GitLab


From c7b1b5d086f4be24294f1f00649a9b12104d9c88 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 6 Feb 2015 16:19:50 +0000
Subject: [PATCH 205/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13070
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/GRANULAR/pair_gran_hertz_history.cpp |  1 -
 src/GRANULAR/pair_gran_hooke_history.cpp | 11 -----------
 src/GRANULAR/pair_gran_hooke_history.h   |  3 ---
 3 files changed, 15 deletions(-)

diff --git a/src/GRANULAR/pair_gran_hertz_history.cpp b/src/GRANULAR/pair_gran_hertz_history.cpp
index 3cf2367e50..d10dd809d5 100644
--- a/src/GRANULAR/pair_gran_hertz_history.cpp
+++ b/src/GRANULAR/pair_gran_hertz_history.cpp
@@ -57,7 +57,6 @@ void PairGranHertzHistory::compute(int eflag, int vflag)
   if (eflag || vflag) ev_setup(eflag,vflag);
   else evflag = vflag_fdotr = 0;
 
-  computeflag = 1;
   int shearupdate = 1;
   if (update->setupflag) shearupdate = 0;
 
diff --git a/src/GRANULAR/pair_gran_hooke_history.cpp b/src/GRANULAR/pair_gran_hooke_history.cpp
index 9c09dcddc4..a2dbd84efd 100644
--- a/src/GRANULAR/pair_gran_hooke_history.cpp
+++ b/src/GRANULAR/pair_gran_hooke_history.cpp
@@ -49,7 +49,6 @@ PairGranHookeHistory::PairGranHookeHistory(LAMMPS *lmp) : Pair(lmp)
   single_extra = 4;
   svector = new double[4];
 
-  computeflag = 0;
   neighprev = 0;
 
   nmax = 0;
@@ -100,7 +99,6 @@ void PairGranHookeHistory::compute(int eflag, int vflag)
   if (eflag || vflag) ev_setup(eflag,vflag);
   else evflag = vflag_fdotr = 0;
 
-  computeflag = 1;
   int shearupdate = 1;
   if (update->setupflag) shearupdate = 0;
 
@@ -786,15 +784,6 @@ void PairGranHookeHistory::unpack_forward_comm(int n, int first, double *buf)
     mass_rigid[i] = buf[m++];
 }
 
-/* ---------------------------------------------------------------------- */
-
-void *PairGranHookeHistory::extract(const char *str, int &dim)
-{
-  dim = 0;
-  if (strcmp(str,"computeflag") == 0) return (void *) &computeflag;
-  return NULL;
-}
-
 /* ----------------------------------------------------------------------
    memory usage of local atom-based arrays
 ------------------------------------------------------------------------- */
diff --git a/src/GRANULAR/pair_gran_hooke_history.h b/src/GRANULAR/pair_gran_hooke_history.h
index c9f85de705..9bce0f1e15 100644
--- a/src/GRANULAR/pair_gran_hooke_history.h
+++ b/src/GRANULAR/pair_gran_hooke_history.h
@@ -26,8 +26,6 @@ namespace LAMMPS_NS {
 
 class PairGranHookeHistory : public Pair {
  public:
-  int computeflag;
-
   PairGranHookeHistory(class LAMMPS *);
   virtual ~PairGranHookeHistory();
   virtual void compute(int, int);
@@ -44,7 +42,6 @@ class PairGranHookeHistory : public Pair {
   virtual double single(int, int, int, int, double, double, double, double &);
   int pack_forward_comm(int, int *, double *, int, int *);
   void unpack_forward_comm(int, int, double *);
-  void *extract(const char *, int &);
   double memory_usage();
 
  protected:
-- 
GitLab


From 48019ede125e9417229a233b0f3f19dc92f75b21 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 6 Feb 2015 16:32:49 +0000
Subject: [PATCH 206/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13071
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/create_atoms.cpp | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp
index e0288ee667..a192dbb6f4 100644
--- a/src/create_atoms.cpp
+++ b/src/create_atoms.cpp
@@ -360,6 +360,8 @@ void CreateAtoms::command(int narg, char **arg)
   //   that need initialization of attributes of new atoms
   // don't use modify->create_attributes() since would be inefficient
   //   for large number of atoms
+  // note that for typical early use of create_atoms,
+  //   no fixes/computes/variables exist yet
 
   int nlocal = atom->nlocal;
   for (int m = 0; m < modify->nfix; m++) {
-- 
GitLab


From 79cfbf031ac82c7827236f1e5ce8ef8698cb059b Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 6 Feb 2015 16:33:20 +0000
Subject: [PATCH 207/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13072
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-OMP/pair_gran_hertz_history_omp.cpp | 1 -
 1 file changed, 1 deletion(-)

diff --git a/src/USER-OMP/pair_gran_hertz_history_omp.cpp b/src/USER-OMP/pair_gran_hertz_history_omp.cpp
index e66b363f4b..e6c0063e3a 100644
--- a/src/USER-OMP/pair_gran_hertz_history_omp.cpp
+++ b/src/USER-OMP/pair_gran_hertz_history_omp.cpp
@@ -47,7 +47,6 @@ void PairGranHertzHistoryOMP::compute(int eflag, int vflag)
   const int nthreads = comm->nthreads;
   const int inum = list->inum;
 
-  computeflag = 1;
   const int shearupdate = (update->setupflag) ? 0 : 1;
 
   // update rigid body info for owned & ghost atoms if using FixRigid masses
-- 
GitLab


From 743148df50384bbe06131052021f953e160bfbb2 Mon Sep 17 00:00:00 2001
From: stamoor <stamoor@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 6 Feb 2015 17:19:47 +0000
Subject: [PATCH 208/479] Fixing compile problem

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13073 f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
 src/USER-OMP/pair_gran_hooke_history_omp.cpp | 1 -
 1 file changed, 1 deletion(-)

diff --git a/src/USER-OMP/pair_gran_hooke_history_omp.cpp b/src/USER-OMP/pair_gran_hooke_history_omp.cpp
index afe287c601..5a229afc64 100644
--- a/src/USER-OMP/pair_gran_hooke_history_omp.cpp
+++ b/src/USER-OMP/pair_gran_hooke_history_omp.cpp
@@ -45,7 +45,6 @@ void PairGranHookeHistoryOMP::compute(int eflag, int vflag)
     ev_setup(eflag,vflag);
   } else evflag = vflag_fdotr = 0;
 
-  computeflag = 1;
   const int shearupdate = (update->setupflag) ? 0 : 1;
 
   // update rigid body info for owned & ghost atoms if using FixRigid masses
-- 
GitLab


From 53c37d5bda36da11a5dadec495656db2de06088f Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 6 Feb 2015 18:35:38 +0000
Subject: [PATCH 209/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13074
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/min.cpp | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/src/min.cpp b/src/min.cpp
index 88a26b5f2e..953412ca90 100644
--- a/src/min.cpp
+++ b/src/min.cpp
@@ -418,6 +418,8 @@ void Min::run(int n)
 
 void Min::cleanup()
 {
+  modify->post_run();
+
   // stats for Finish to print
 
   efinal = ecurrent;
-- 
GitLab


From e57c7828a95b0a58d8c99dbb4413da664f3d4d72 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 6 Feb 2015 20:39:07 +0000
Subject: [PATCH 210/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13075
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/compute.h                |   1 +
 src/compute_temp_partial.cpp |  32 ++++++++++
 src/compute_temp_partial.h   |   1 +
 src/velocity.cpp             | 115 +++++++++++++++++++++++++++--------
 src/velocity.h               |   3 +-
 5 files changed, 124 insertions(+), 28 deletions(-)

diff --git a/src/compute.h b/src/compute.h
index 325a868f63..dd4844bcbc 100644
--- a/src/compute.h
+++ b/src/compute.h
@@ -114,6 +114,7 @@ class Compute : protected Pointers {
   virtual int dof_remove(int) {return 0;}
   virtual void remove_bias(int, double *) {}
   virtual void remove_bias_all() {}
+  virtual void reapply_bias_all() {}
   virtual void restore_bias(int, double *) {}
   virtual void restore_bias_all() {}
 
diff --git a/src/compute_temp_partial.cpp b/src/compute_temp_partial.cpp
index 19aab68e55..05bafb1970 100644
--- a/src/compute_temp_partial.cpp
+++ b/src/compute_temp_partial.cpp
@@ -217,6 +217,38 @@ void ComputeTempPartial::remove_bias_all()
   }
 }
 
+/* ----------------------------------------------------------------------
+   reset thermal velocity of atoms to be consistent with bias
+   called from velocity command after creating thermal velocities
+   needed to re-zero components that should stay zero
+------------------------------------------------------------------------- */
+
+void ComputeTempPartial::reapply_bias_all()
+{
+  double **v = atom->v;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+
+  if (nlocal > maxbias) {
+    memory->destroy(vbiasall);
+    maxbias = atom->nmax;
+    memory->create(vbiasall,maxbias,3,"temp/partial:vbiasall");
+  }
+
+  if (!xflag) {
+    for (int i = 0; i < nlocal; i++)
+      if (mask[i] & groupbit) v[i][0] = 0.0;
+  }
+  if (!yflag) {
+    for (int i = 0; i < nlocal; i++)
+      if (mask[i] & groupbit) v[i][1] = 0.0;
+  }
+  if (!zflag) {
+    for (int i = 0; i < nlocal; i++)
+      if (mask[i] & groupbit) v[i][2] = 0.0;
+  }
+}
+
 /* ----------------------------------------------------------------------
    add back in velocity bias to atom I removed by remove_bias()
    assume remove_bias() was previously called
diff --git a/src/compute_temp_partial.h b/src/compute_temp_partial.h
index ef9ea5b855..8c6f6d16b6 100644
--- a/src/compute_temp_partial.h
+++ b/src/compute_temp_partial.h
@@ -36,6 +36,7 @@ class ComputeTempPartial : public Compute {
   int dof_remove(int);
   void remove_bias(int, double *);
   void remove_bias_all();
+  void reapply_bias_all();
   void restore_bias(int, double *);
   void restore_bias_all();
   double memory_usage();
diff --git a/src/velocity.cpp b/src/velocity.cpp
index bc7e301bb8..8bfcc77e2d 100644
--- a/src/velocity.cpp
+++ b/src/velocity.cpp
@@ -84,6 +84,7 @@ void Velocity::command(int narg, char **arg)
   sum_flag = 0;
   momentum_flag = 1;
   rotation_flag = 0;
+  bias_flag = 0;
   loop_flag = ALL;
   scale_flag = 1;
   rfix = -1;
@@ -135,41 +136,59 @@ void Velocity::init_external(const char *extgroup)
 void Velocity::create(double t_desired, int seed)
 {
   int i;
+  double **vhold;
 
   if (seed <= 0) error->all(FLERR,"Illegal velocity create command");
 
-  // if temperature = NULL, create a new ComputeTemp with the velocity group
+  // if sum_flag set, store a copy of current velocities
 
-  int tflag = 0;
-  if (temperature == NULL) {
+  if (sum_flag) {
+    double **v = atom->v;
+    int nlocal = atom->nlocal;
+    memory->create(vhold,nlocal,3,"velocity:vhold");
+    for (i = 0; i < nlocal; i++) {
+      vhold[i][0] = v[i][0];
+      vhold[i][1] = v[i][1];
+      vhold[i][2] = v[i][2];
+    }
+  }
+
+  // if temperature = NULL or bias_flag set,
+  // create a new ComputeTemp with the velocity group
+
+  int tcreate_flag = 0;
+  Compute *temperature_nobias = NULL;
+
+  if (temperature == NULL || bias_flag) {
     char **arg = new char*[3];
     arg[0] = (char *) "velocity_temp";
     arg[1] = group->names[igroup];
     arg[2] = (char *) "temp";
-    temperature = new ComputeTemp(lmp,3,arg);
-    tflag = 1;
+    if (temperature == NULL) {
+      temperature = new ComputeTemp(lmp,3,arg);
+      tcreate_flag = 1;
+    } else temperature_nobias = new ComputeTemp(lmp,3,arg);
     delete [] arg;
   }
 
-  // initialize temperature computation
+  // initialize temperature computation(s)
   // warn if groups don't match
 
   if (igroup != temperature->igroup && comm->me == 0)
     error->warning(FLERR,"Mismatch between velocity and compute groups");
   temperature->init();
   temperature->setup();
+  if (temperature_nobias) {
+    temperature_nobias->init();
+    temperature_nobias->setup();
+  }
 
-  // store a copy of current velocities
-
-  double **v = atom->v;
-  int nlocal = atom->nlocal;
-  double **vhold;
-  memory->create(vhold,nlocal,3,"velocity:vnew");
+  // if bias_flag set, remove bias velocity from all atoms
+  // for some temperature computes, must first calculate temp to do that
 
-  for (i = 0; i < nlocal; i++) {
-    vhold[i][0] = v[i][0];
-    vhold[i][1] = v[i][1];
-    vhold[i][2] = v[i][2];
+  if (bias_flag) {
+    temperature->compute_scalar();
+    temperature->remove_bias_all();
   }
 
   // create new velocities, in uniform or gaussian distribution
@@ -185,13 +204,18 @@ void Velocity::create(double t_desired, int seed)
   //      via random->reset()
   //    will always produce same V, independent of P
   // adjust by factor for atom mass
-  // for 2d, set Vz to 0.0
+  // set xdim,ydim,zdim = 1/0 for whether to create velocity in those dims
+  //   zdim = 0 for 2d
+  //   any dims can be 0 if bias temperature compute turns them off
+  //     currently only temp/partial does
 
+  double **v = atom->v;
   double *rmass = atom->rmass;
   double *mass = atom->mass;
   int *type = atom->type;
   int *mask = atom->mask;
-  int dimension = domain->dimension;
+  int nlocal = atom->nlocal;
+  int dim = domain->dimension;
 
   int m;
   double vx,vy,vz,factor;
@@ -244,7 +268,7 @@ void Velocity::create(double t_desired, int seed)
           else factor = 1.0/sqrt(mass[type[m]]);
           v[m][0] = vx * factor;
           v[m][1] = vy * factor;
-          if (dimension == 3) v[m][2] = vz * factor;
+          if (dim == 3) v[m][2] = vy * factor;
           else v[m][2] = 0.0;
         }
       }
@@ -276,7 +300,7 @@ void Velocity::create(double t_desired, int seed)
         else factor = 1.0/sqrt(mass[type[i]]);
         v[i][0] = vx * factor;
         v[i][1] = vy * factor;
-        if (dimension == 3) v[i][2] = vz * factor;
+        if (dim == 3) v[i][2] = vz * factor;
         else v[i][2] = 0.0;
       }
     }
@@ -302,7 +326,7 @@ void Velocity::create(double t_desired, int seed)
         else factor = 1.0/sqrt(mass[type[i]]);
         v[i][0] = vx * factor;
         v[i][1] = vy * factor;
-        if (dimension == 3) v[i][2] = vz * factor;
+        if (dim == 3) v[i][2] = vz * factor;
         else v[i][2] = 0.0;
       }
     }
@@ -314,10 +338,22 @@ void Velocity::create(double t_desired, int seed)
   if (rotation_flag) zero_rotation();
 
   // scale temp to desired value
+  // if bias flag is set, bias velocities have already been removed:
+  //   no-bias compute calculates temp only for new thermal velocities
 
-  double t = temperature->compute_scalar();
+  double t;
+  if (bias_flag == 0) t = temperature->compute_scalar();
+  else t = temperature_nobias->compute_scalar();
   rescale(t,t_desired);
 
+  // if bias_flag set, restore bias velocity to all atoms
+  // reapply for bias = compute temp/partial to reset v dims to 0.0
+
+  if (bias_flag) {
+    temperature->reapply_bias_all();
+    temperature->restore_bias_all();
+  }
+
   // if sum_flag set, add back in previous velocities
 
   if (sum_flag) {
@@ -328,14 +364,15 @@ void Velocity::create(double t_desired, int seed)
         v[i][2] += vhold[i][2];
       }
     }
+    memory->destroy(vhold);
   }
 
   // free local memory
-  // if temperature was created, delete it
+  // if temperature compute was created, delete it
 
-  memory->destroy(vhold);
   delete random;
-  if (tflag) delete temperature;
+  if (tcreate_flag) delete temperature;
+  if (temperature_nobias) delete temperature_nobias;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -535,9 +572,19 @@ void Velocity::scale(int narg, char **arg)
   temperature->setup();
 
   // scale temp to desired value
+  // if bias flag is set:
+  //   temperature calculation will be done accounting for bias
+  //   remove/restore bias velocities before/after rescale
 
-  double t = temperature->compute_scalar();
-  rescale(t,t_desired);
+  if (bias_flag == 0) {
+    double t = temperature->compute_scalar();
+    rescale(t,t_desired);
+  } else {
+    double t = temperature->compute_scalar();
+    temperature->remove_bias_all();
+    rescale(t,t_desired);
+    temperature->restore_bias_all();
+  }
 
   // if temperature was created, delete it
 
@@ -660,6 +707,7 @@ void Velocity::zero(int narg, char **arg)
 
 /* ----------------------------------------------------------------------
    rescale velocities of group atoms to t_new from t_old
+   no bias applied here, since done in create() and scale()
 ------------------------------------------------------------------------- */
 
 void Velocity::rescale(double t_old, double t_new)
@@ -804,6 +852,12 @@ void Velocity::options(int narg, char **arg)
         error->all(FLERR,
                    "Velocity temperature ID does not compute temperature");
       iarg += 2;
+    } else if (strcmp(arg[iarg],"bias") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal velocity command");
+      if (strcmp(arg[iarg+1],"no") == 0) bias_flag = 0;
+      else if (strcmp(arg[iarg+1],"yes") == 0) bias_flag = 1;
+      else error->all(FLERR,"Illegal velocity command");
+      iarg += 2;
     } else if (strcmp(arg[iarg],"loop") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal velocity command");
       if (strcmp(arg[iarg+1],"all") == 0) loop_flag = ALL;
@@ -824,4 +878,11 @@ void Velocity::options(int narg, char **arg)
       iarg += 2;
     } else error->all(FLERR,"Illegal velocity command");
   }
+
+  // error check
+
+  if (bias_flag && temperature == NULL)
+    error->all(FLERR,"Cannot use velocity bias command without temp keyword");
+  if (bias_flag && temperature->tempbias == 0)
+    error->all(FLERR,"Velocity temperature ID does calculate a velocity bias");
 }
diff --git a/src/velocity.h b/src/velocity.h
index 1b43278d20..fb109b449a 100644
--- a/src/velocity.h
+++ b/src/velocity.h
@@ -35,7 +35,8 @@ class Velocity : protected Pointers {
  private:
   int igroup,groupbit;
   int style;
-  int dist_flag,sum_flag,momentum_flag,rotation_flag,loop_flag,scale_flag,rfix;
+  int dist_flag,sum_flag,momentum_flag,rotation_flag;
+  int bias_flag,loop_flag,scale_flag,rfix;
   double xscale,yscale,zscale;
   class Compute *temperature;
 
-- 
GitLab


From fd89b16663e07b52a738ddb432db8308b8525cc7 Mon Sep 17 00:00:00 2001
From: pscrozi <pscrozi@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 6 Feb 2015 20:55:22 +0000
Subject: [PATCH 211/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13076
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MC/fix_gcmc.cpp | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp
index 4831eac832..790ce11575 100644
--- a/src/MC/fix_gcmc.cpp
+++ b/src/MC/fix_gcmc.cpp
@@ -641,6 +641,7 @@ void FixGCMC::attempt_atomic_translation()
     coord[2] = x[i][2] + displace*rz;
     if (regionflag) {
       while (domain->regions[iregion]->match(coord[0],coord[1],coord[2]) == 0) {
+        rsq = 1.1;
         while (rsq > 1.0) {
           rx = 2*random_unequal->uniform() - 1.0;
           ry = 2*random_unequal->uniform() - 1.0;
@@ -822,6 +823,7 @@ void FixGCMC::attempt_molecule_translation()
     coord[1] = com[1] + displace*ry;
     coord[2] = com[2] + displace*rz;
     while (domain->regions[iregion]->match(coord[0],coord[1],coord[2]) == 0) {
+      rsq = 1.1;
       while (rsq > 1.0) {
         rx = 2*random_equal->uniform() - 1.0;
         ry = 2*random_equal->uniform() - 1.0;
@@ -1219,6 +1221,7 @@ void FixGCMC::attempt_atomic_translation_full()
     coord[2] = x[i][2] + displace*rz;
     if (regionflag) {
       while (domain->regions[iregion]->match(coord[0],coord[1],coord[2]) == 0) {
+        rsq = 1.1;
         while (rsq > 1.0) {
           rx = 2*random_unequal->uniform() - 1.0;
           ry = 2*random_unequal->uniform() - 1.0;
@@ -1421,6 +1424,7 @@ void FixGCMC::attempt_molecule_translation_full()
     coord[1] = com[1] + displace*ry;
     coord[2] = com[2] + displace*rz;
     while (domain->regions[iregion]->match(coord[0],coord[1],coord[2]) == 0) {
+      rsq = 1.1;
       while (rsq > 1.0) {
         rx = 2*random_equal->uniform() - 1.0;
         ry = 2*random_equal->uniform() - 1.0;
-- 
GitLab


From 06b956da1076672fd39406fcfc15ecfd34988c57 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 6 Feb 2015 21:59:28 +0000
Subject: [PATCH 212/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13077
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/velocity.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/velocity.cpp b/src/velocity.cpp
index 8bfcc77e2d..0a2fa2d935 100644
--- a/src/velocity.cpp
+++ b/src/velocity.cpp
@@ -268,7 +268,7 @@ void Velocity::create(double t_desired, int seed)
           else factor = 1.0/sqrt(mass[type[m]]);
           v[m][0] = vx * factor;
           v[m][1] = vy * factor;
-          if (dim == 3) v[m][2] = vy * factor;
+          if (dim == 3) v[m][2] = vz * factor;
           else v[m][2] = 0.0;
         }
       }
-- 
GitLab


From ff40107a01501c8f9d946ba1fe0d4e3f26598e92 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 6 Feb 2015 23:40:25 +0000
Subject: [PATCH 213/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13078
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_howto.html | 26 +++++++-----
 doc/Section_howto.txt  | 26 +++++++-----
 doc/velocity.html      | 91 ++++++++++++++++++++++++++++--------------
 doc/velocity.txt       | 91 ++++++++++++++++++++++++++++--------------
 4 files changed, 154 insertions(+), 80 deletions(-)

diff --git a/doc/Section_howto.html b/doc/Section_howto.html
index 49ae77aada..1729fabea6 100644
--- a/doc/Section_howto.html
+++ b/doc/Section_howto.html
@@ -1617,15 +1617,15 @@ pressure</A> command calculates pressure.
 <LI><A HREF = "compute_temp_ramp.html">compute temp/ramp</A>
 <LI><A HREF = "compute_temp_region.html">compute temp/region</A> 
 </UL>
-<P>All but the first 3 calculate velocity biases (i.e. advection
+<P>All but the first 3 calculate velocity biases directly (e.g. advection
 velocities) that are removed when computing the thermal temperature.
 <A HREF = "compute_temp_sphere.html">Compute temp/sphere</A> and <A HREF = "compute_temp_asphere.html">compute
 temp/asphere</A> compute kinetic energy for
 finite-size particles that includes rotational degrees of freedom.
-They both allow, as an extra argument, which is another temperature
-compute that subtracts a velocity bias.  This allows the translational
-velocity of spherical or aspherical particles to be adjusted in
-prescribed ways.
+They both allow for velocity biases indirectly, via an optional extra
+argument, another temperature compute that subtracts a velocity bias.
+This allows the translational velocity of spherical or aspherical
+particles to be adjusted in prescribed ways.
 </P>
 <P>Thermostatting in LAMMPS is performed by <A HREF = "fix.html">fixes</A>, or in one
 case by a pair style.  Several thermostatting fixes are available:
@@ -1658,15 +1658,21 @@ to the per-particle thermostatting of <A HREF = "fix_langevin.html">fix
 langevin</A>.
 </P>
 <P>Any of the thermostatting fixes can use temperature computes that
-remove bias for two purposes: (a) computing the current temperature to
-compare to the requested target temperature, and (b) adjusting only
-the thermal temperature component of the particle's velocities.  See
-the doc pages for the individual fixes and for the
+remove bias which has two effects.  First, the current calculated
+temperature, which is compared to the requested target temperature, is
+caluclated with the velocity bias removed.  Second, the thermostat
+adjusts only the thermal temperature component of the particle's
+velocities, which are the velocities with the bias removed.  The
+removed bias is then added back to the adjusted velocities.  See the
+doc pages for the individual fixes and for the
 <A HREF = "fix_modify.html">fix_modify</A> command for instructions on how to assign
 a temperature compute to a thermostatting fix.  For example, you can
 apply a thermostat to only the x and z components of velocity by using
 it in conjunction with <A HREF = "compute_temp_partial.html">compute
-temp/partial</A>.
+temp/partial</A>.  Of you could thermostat only
+the thermal temperature of a streaming flow of particles without
+affecting the streaming velocity, by using <A HREF = "compute_temp_profile.html">compute
+temp/profile</A>.
 </P>
 <P>IMPORTANT NOTE: Only the nvt fixes perform time integration, meaning
 they update the velocities and positions of particles due to forces
diff --git a/doc/Section_howto.txt b/doc/Section_howto.txt
index 99b0bba89d..13274c2fe5 100644
--- a/doc/Section_howto.txt
+++ b/doc/Section_howto.txt
@@ -1604,15 +1604,15 @@ pressure"_compute_pressure.html command calculates pressure.
 "compute temp/ramp"_compute_temp_ramp.html
 "compute temp/region"_compute_temp_region.html :ul
 
-All but the first 3 calculate velocity biases (i.e. advection
+All but the first 3 calculate velocity biases directly (e.g. advection
 velocities) that are removed when computing the thermal temperature.
 "Compute temp/sphere"_compute_temp_sphere.html and "compute
 temp/asphere"_compute_temp_asphere.html compute kinetic energy for
 finite-size particles that includes rotational degrees of freedom.
-They both allow, as an extra argument, which is another temperature
-compute that subtracts a velocity bias.  This allows the translational
-velocity of spherical or aspherical particles to be adjusted in
-prescribed ways.
+They both allow for velocity biases indirectly, via an optional extra
+argument, another temperature compute that subtracts a velocity bias.
+This allows the translational velocity of spherical or aspherical
+particles to be adjusted in prescribed ways.
 
 Thermostatting in LAMMPS is performed by "fixes"_fix.html, or in one
 case by a pair style.  Several thermostatting fixes are available:
@@ -1645,15 +1645,21 @@ to the per-particle thermostatting of "fix
 langevin"_fix_langevin.html.
 
 Any of the thermostatting fixes can use temperature computes that
-remove bias for two purposes: (a) computing the current temperature to
-compare to the requested target temperature, and (b) adjusting only
-the thermal temperature component of the particle's velocities.  See
-the doc pages for the individual fixes and for the
+remove bias which has two effects.  First, the current calculated
+temperature, which is compared to the requested target temperature, is
+caluclated with the velocity bias removed.  Second, the thermostat
+adjusts only the thermal temperature component of the particle's
+velocities, which are the velocities with the bias removed.  The
+removed bias is then added back to the adjusted velocities.  See the
+doc pages for the individual fixes and for the
 "fix_modify"_fix_modify.html command for instructions on how to assign
 a temperature compute to a thermostatting fix.  For example, you can
 apply a thermostat to only the x and z components of velocity by using
 it in conjunction with "compute
-temp/partial"_compute_temp_partial.html.
+temp/partial"_compute_temp_partial.html.  Of you could thermostat only
+the thermal temperature of a streaming flow of particles without
+affecting the streaming velocity, by using "compute
+temp/profile"_compute_temp_profile.html.
 
 IMPORTANT NOTE: Only the nvt fixes perform time integration, meaning
 they update the velocities and positions of particles due to forces
diff --git a/doc/velocity.html b/doc/velocity.html
index 53513fbe4e..5e06774da6 100644
--- a/doc/velocity.html
+++ b/doc/velocity.html
@@ -38,13 +38,14 @@
 </PRE>
 <LI>zero or more keyword/value pairs may be appended 
 
-<LI>keyword = <I>dist</I> or <I>sum</I> or <I>mom</I> or <I>rot</I> or <I>temp</I> or <I>loop</I> or <I>units</I> 
+<LI>keyword = <I>dist</I> or <I>sum</I> or <I>mom</I> or <I>rot</I> or <I>temp</I> or <I>bias</I> or <I>loop</I> or <I>units</I> 
 
 <PRE>  <I>dist</I> value = <I>uniform</I> or <I>gaussian</I>
   <I>sum</I> value = <I>no</I> or <I>yes</I>
   <I>mom</I> value = <I>no</I> or <I>yes</I> 
   <I>rot</I> value = <I>no</I> or <I>yes</I> 
-  <I>temp</I> value = temperature ID
+  <I>temp</I> value = temperature compute ID
+  <I>bias</I> value = <I>no</I> or <I>yes</I> 
   <I>loop</I> value = <I>all</I> or <I>local</I> or <I>geom</I>
   <I>rigid</I> value = fix-ID
     fix-ID = ID of rigid body fix
@@ -124,42 +125,69 @@ simulation is 2d; see the <A HREF = "dimension.html">dimension</A> command.
 </P>
 <HR>
 
-<P>The keyword/value option pairs are used in the following ways by the
+<P>The keyword/value options are used in the following ways by the
 various styles.
 </P>
-<P>The <I>dist</I> option is used by <I>create</I>.  The ensemble of generated
+<P>The <I>dist</I> keyword is used by <I>create</I>.  The ensemble of generated
 velocities can be a <I>uniform</I> distribution from some minimum to
 maximum value, scaled to produce the requested temperature.  Or it can
 be a <I>gaussian</I> distribution with a mean of 0.0 and a sigma scaled to
 produce the requested temperature.
 </P>
-<P>The <I>sum</I> option is used by all styles, except <I>zero</I>.  The new
+<P>The <I>sum</I> keyword is used by all styles, except <I>zero</I>.  The new
 velocities will be added to the existing ones if sum = yes, or will
 replace them if sum = no.
 </P>
-<P>The <I>mom</I> and <I>rot</I> options are used by <I>create</I>.  If mom = yes, the
+<P>The <I>mom</I> and <I>rot</I> keywords are used by <I>create</I>.  If mom = yes, the
 linear momentum of the newly created ensemble of velocities is zeroed;
 if rot = yes, the angular momentum is zeroed.
 </P>
-<P>The <I>temp</I> option is used by <I>create</I> and <I>scale</I> to specify a
-<A HREF = "compute.html">compute</A> that calculates temperature in a desired way.
-If this option is not specified, <I>create</I> and <I>scale</I> calculate
-temperature using a compute that is defined as follows:
+<P>*line
+</P>
+<P>If specified, the <I>temp</I> keyword is used by <I>create</I> and <I>scale</I> to
+specify a <A HREF = "compute.html">compute</A> that calculates temperature in a
+desired way, e.g. by first subtracting out a velocity bias, as
+discussed in <A HREF = "Section_howto.html#howto_15">Section howto 16</A> of the doc
+pages.  If this keyword is not specified, <I>create</I> and <I>scale</I>
+calculate temperature using a compute that is defined internally as
+follows:
 </P>
 <PRE>compute velocity_temp group-ID temp 
 </PRE>
 <P>where group-ID is the same ID used in the velocity command. i.e. the
 group of atoms whose velocity is being altered.  This compute is
 deleted when the velocity command is finished.  See the <A HREF = "compute_temp.html">compute
-temp</A> command for details.  If the computed
+temp</A> command for details.  If the calculated
 temperature should have degrees-of-freedom removed due to fix
 constraints (e.g. SHAKE or rigid-body constraints), then the
 appropriate fix command must be specified before the velocity command
 is issued.
 </P>
+<P>The <I>bias</I> keyword with a <I>yes</I> setting is used by <I>create</I> and
+<I>scale</I>, but only if the <I>temp</I> keyword is also used to specify a
+<A HREF = "compute.html">compute</A> that calculates temperature in a desired way.
+If the temperature compute also calculates a velocity bias, the the
+bias is subtracted from atom velocities before the <I>create</I> and
+<I>scale</I> operations are performed.  After the operations, the bias is
+added back to the atom velocities.  See <A HREF = "Section_howto.html#howto_15">Section howto
+16</A> of the doc pages for more discussion
+of temperature computes with biases.  Note that the velocity bias is
+only applied to atoms in the temperature compute specified with the
+<I>temp</I> keyword.
+</P>
+<P>As an example, assume atoms are currently streaming in a flow
+direction (which could be separately initialized with the <I>ramp</I>
+style), and you wish to initialize their thermal velocity to a desired
+temperature.  In this context thermal velocity means the per-particle
+velocity that remains when the streaming velocity is subtracted.  This
+can be done using the <I>create</I> style with the <I>temp</I> keyword
+specifying the ID of a <A HREF = "compute_temp_ramp.html">compute temp/ramp</A> or
+<A HREF = "compute_temp_profile.html">compute temp/profile</A> command, and the
+<I>bias</I> keyword set to a <I>yes</I> value.
+</P>
 <HR>
 
-<P>The <I>loop</I> option is used by <I>create</I> in the following ways.
+<P>The <I>loop</I> keyword is used by <I>create</I> in the following ways.
 </P>
 <P>If loop = all, then each processor loops over all atoms in the
 simulation to create velocities, but only stores velocities for atoms
@@ -183,23 +211,23 @@ xyz coordinates.  A velocity is generated using that seed.  This is a
 fast loop and the velocity assigned to a particular atom will be the
 same, independent of how many processors are used.  However, the set
 of generated velocities may be more correlated than if the <I>all</I> or
-<I>local</I> options are used.
+<I>local</I> keywords are used.
 </P>
-<P>Note that the <I>loop geom</I> option will not necessarily assign identical
-velocities for two simulations run on different machines.  This is
-because the computations based on xyz coordinates are sensitive to
-tiny differences in the double-precision value for a coordinate as
-stored on a particular machine.
+<P>Note that the <I>loop geom</I> keyword will not necessarily assign
+identical velocities for two simulations run on different machines.
+This is because the computations based on xyz coordinates are
+sensitive to tiny differences in the double-precision value for a
+coordinate as stored on a particular machine.
 </P>
 <HR>
 
-<P>The <I>rigid</I> option only has meaning when used with the <I>zero</I> style.
+<P>The <I>rigid</I> keyword only has meaning when used with the <I>zero</I> style.
 It allows specification of a fix-ID for one of the <A HREF = "fix_rigid.html">rigid-body
 fix</A> variants which defines a set of rigid bodies.  The
 zeroing of linear or angular momentum is then performed for each rigid
 body defined by the fix, as described above.
 </P>
-<P>The <I>units</I> option is used by <I>set</I> and <I>ramp</I>.  If units = box, 
+<P>The <I>units</I> keyword is used by <I>set</I> and <I>ramp</I>.  If units = box, 
 the velocities and coordinates specified in the velocity command are
 in the standard units described by the <A HREF = "units.html">units</A> command
 (e.g. Angstroms/fmsec for real units).  If units = lattice, velocities
@@ -207,14 +235,16 @@ are in units of lattice spacings per time (e.g. spacings/fmsec) and
 coordinates are in lattice spacings.  The <A HREF = "lattice.html">lattice</A>
 command must have been previously used to define the lattice spacing.
 </P>
+<HR>
+
 <P><B>Restrictions:</B>
 </P>
-<P>Assigning a temperature via the <I>create</I> option to a system with
-<A HREF = "fix_rigid.html">rigid bodies</A> or <A HREF = "fix_shake.html">SHAKE constraints</A>
-may not have the desired outcome for two reasons.  First, the velocity
-command can be invoked before all of the relevant fixes are created
-and initialized and the number of adjusted degrees of freedom (DOFs)
-is known.  Thus it is not possible to compute the target temperature
+<P>Assigning a temperature via the <I>create</I> style to a system with <A HREF = "fix_rigid.html">rigid
+bodies</A> or <A HREF = "fix_shake.html">SHAKE constraints</A> may not
+have the desired outcome for two reasons.  First, the velocity command
+can be invoked before all of the relevant fixes are created and
+initialized and the number of adjusted degrees of freedom (DOFs) is
+known.  Thus it is not possible to compute the target temperature
 correctly.  Second, the assigned velocities may be partially canceled
 when constraints are first enforced, leading to a different
 temperature than desired.  A workaround for this is to perform a <A HREF = "run.html">run
@@ -228,12 +258,13 @@ velocity all scale 300.0          # now it should be
 </PRE>
 <P><B>Related commands:</B>
 </P>
-<P><A HREF = "fix_rigid.html">fix rigid</A>, <A HREF = "fix_shake.html">fix shake</A>, <A HREF = "lattice.html">lattice</A>
+<P><A HREF = "fix_rigid.html">fix rigid</A>, <A HREF = "fix_shake.html">fix shake</A>,
+<A HREF = "lattice.html">lattice</A>
 </P>
 <P><B>Default:</B>
 </P>
-<P>The option defaults are dist = uniform, sum = no, mom = yes, rot = no,
-temp = full style on group-ID, loop = all, and units = lattice.  The
-rigid option is not defined by default.
+<P>The keyword defaults are dist = uniform, sum = no, mom = yes, rot =
+no, bias = no, loop = all, and units = lattice.  The temp and rigid
+keywords are not defined by default.
 </P>
 </HTML>
diff --git a/doc/velocity.txt b/doc/velocity.txt
index 19bfca633a..d162c35334 100644
--- a/doc/velocity.txt
+++ b/doc/velocity.txt
@@ -32,12 +32,13 @@ style = {create} or {set} or {scale} or {ramp} or {zero} :l
     {angular} = zero the angular momentum :pre
 
 zero or more keyword/value pairs may be appended :l
-keyword = {dist} or {sum} or {mom} or {rot} or {temp} or {loop} or {units} :l
+keyword = {dist} or {sum} or {mom} or {rot} or {temp} or {bias} or {loop} or {units} :l
   {dist} value = {uniform} or {gaussian}
   {sum} value = {no} or {yes}
   {mom} value = {no} or {yes} 
   {rot} value = {no} or {yes} 
-  {temp} value = temperature ID
+  {temp} value = temperature compute ID
+  {bias} value = {no} or {yes} 
   {loop} value = {all} or {local} or {geom}
   {rigid} value = fix-ID
     fix-ID = ID of rigid body fix
@@ -116,42 +117,69 @@ simulation is 2d; see the "dimension"_dimension.html command.
 
 :line
 
-The keyword/value option pairs are used in the following ways by the
+The keyword/value options are used in the following ways by the
 various styles.
 
-The {dist} option is used by {create}.  The ensemble of generated
+The {dist} keyword is used by {create}.  The ensemble of generated
 velocities can be a {uniform} distribution from some minimum to
 maximum value, scaled to produce the requested temperature.  Or it can
 be a {gaussian} distribution with a mean of 0.0 and a sigma scaled to
 produce the requested temperature.
 
-The {sum} option is used by all styles, except {zero}.  The new
+The {sum} keyword is used by all styles, except {zero}.  The new
 velocities will be added to the existing ones if sum = yes, or will
 replace them if sum = no.
 
-The {mom} and {rot} options are used by {create}.  If mom = yes, the
+The {mom} and {rot} keywords are used by {create}.  If mom = yes, the
 linear momentum of the newly created ensemble of velocities is zeroed;
 if rot = yes, the angular momentum is zeroed.
 
-The {temp} option is used by {create} and {scale} to specify a
-"compute"_compute.html that calculates temperature in a desired way.
-If this option is not specified, {create} and {scale} calculate
-temperature using a compute that is defined as follows:
+*line
+
+If specified, the {temp} keyword is used by {create} and {scale} to
+specify a "compute"_compute.html that calculates temperature in a
+desired way, e.g. by first subtracting out a velocity bias, as
+discussed in "Section howto 16"_Section_howto.html#howto_15 of the doc
+pages.  If this keyword is not specified, {create} and {scale}
+calculate temperature using a compute that is defined internally as
+follows:
 
 compute velocity_temp group-ID temp :pre
 
 where group-ID is the same ID used in the velocity command. i.e. the
 group of atoms whose velocity is being altered.  This compute is
 deleted when the velocity command is finished.  See the "compute
-temp"_compute_temp.html command for details.  If the computed
+temp"_compute_temp.html command for details.  If the calculated
 temperature should have degrees-of-freedom removed due to fix
 constraints (e.g. SHAKE or rigid-body constraints), then the
 appropriate fix command must be specified before the velocity command
 is issued.
 
+The {bias} keyword with a {yes} setting is used by {create} and
+{scale}, but only if the {temp} keyword is also used to specify a
+"compute"_compute.html that calculates temperature in a desired way.
+If the temperature compute also calculates a velocity bias, the the
+bias is subtracted from atom velocities before the {create} and
+{scale} operations are performed.  After the operations, the bias is
+added back to the atom velocities.  See "Section howto
+16"_Section_howto.html#howto_15 of the doc pages for more discussion
+of temperature computes with biases.  Note that the velocity bias is
+only applied to atoms in the temperature compute specified with the
+{temp} keyword.
+
+As an example, assume atoms are currently streaming in a flow
+direction (which could be separately initialized with the {ramp}
+style), and you wish to initialize their thermal velocity to a desired
+temperature.  In this context thermal velocity means the per-particle
+velocity that remains when the streaming velocity is subtracted.  This
+can be done using the {create} style with the {temp} keyword
+specifying the ID of a "compute temp/ramp"_compute_temp_ramp.html or
+"compute temp/profile"_compute_temp_profile.html command, and the
+{bias} keyword set to a {yes} value.
+
 :line
 
-The {loop} option is used by {create} in the following ways.
+The {loop} keyword is used by {create} in the following ways.
 
 If loop = all, then each processor loops over all atoms in the
 simulation to create velocities, but only stores velocities for atoms
@@ -175,23 +203,23 @@ xyz coordinates.  A velocity is generated using that seed.  This is a
 fast loop and the velocity assigned to a particular atom will be the
 same, independent of how many processors are used.  However, the set
 of generated velocities may be more correlated than if the {all} or
-{local} options are used.
+{local} keywords are used.
 
-Note that the {loop geom} option will not necessarily assign identical
-velocities for two simulations run on different machines.  This is
-because the computations based on xyz coordinates are sensitive to
-tiny differences in the double-precision value for a coordinate as
-stored on a particular machine.
+Note that the {loop geom} keyword will not necessarily assign
+identical velocities for two simulations run on different machines.
+This is because the computations based on xyz coordinates are
+sensitive to tiny differences in the double-precision value for a
+coordinate as stored on a particular machine.
 
 :line
 
-The {rigid} option only has meaning when used with the {zero} style.
+The {rigid} keyword only has meaning when used with the {zero} style.
 It allows specification of a fix-ID for one of the "rigid-body
 fix"_fix_rigid.html variants which defines a set of rigid bodies.  The
 zeroing of linear or angular momentum is then performed for each rigid
 body defined by the fix, as described above.
 
-The {units} option is used by {set} and {ramp}.  If units = box, 
+The {units} keyword is used by {set} and {ramp}.  If units = box, 
 the velocities and coordinates specified in the velocity command are
 in the standard units described by the "units"_units.html command
 (e.g. Angstroms/fmsec for real units).  If units = lattice, velocities
@@ -199,14 +227,16 @@ are in units of lattice spacings per time (e.g. spacings/fmsec) and
 coordinates are in lattice spacings.  The "lattice"_lattice.html
 command must have been previously used to define the lattice spacing.
 
+:line
+
 [Restrictions:]
 
-Assigning a temperature via the {create} option to a system with
-"rigid bodies"_fix_rigid.html or "SHAKE constraints"_fix_shake.html
-may not have the desired outcome for two reasons.  First, the velocity
-command can be invoked before all of the relevant fixes are created
-and initialized and the number of adjusted degrees of freedom (DOFs)
-is known.  Thus it is not possible to compute the target temperature
+Assigning a temperature via the {create} style to a system with "rigid
+bodies"_fix_rigid.html or "SHAKE constraints"_fix_shake.html may not
+have the desired outcome for two reasons.  First, the velocity command
+can be invoked before all of the relevant fixes are created and
+initialized and the number of adjusted degrees of freedom (DOFs) is
+known.  Thus it is not possible to compute the target temperature
 correctly.  Second, the assigned velocities may be partially canceled
 when constraints are first enforced, leading to a different
 temperature than desired.  A workaround for this is to perform a "run
@@ -220,10 +250,11 @@ velocity all scale 300.0          # now it should be :pre
 
 [Related commands:]
 
-"fix rigid"_fix_rigid.html, "fix shake"_fix_shake.html, "lattice"_lattice.html
+"fix rigid"_fix_rigid.html, "fix shake"_fix_shake.html,
+"lattice"_lattice.html
 
 [Default:]
 
-The option defaults are dist = uniform, sum = no, mom = yes, rot = no,
-temp = full style on group-ID, loop = all, and units = lattice.  The
-rigid option is not defined by default.
+The keyword defaults are dist = uniform, sum = no, mom = yes, rot =
+no, bias = no, loop = all, and units = lattice.  The temp and rigid
+keywords are not defined by default.
-- 
GitLab


From 5173bb74c223f089f592bd8e95b244963530724e Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Sat, 7 Feb 2015 00:26:39 +0000
Subject: [PATCH 214/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13079
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index 2a0a6fbf4f..2e7bf4190f 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "4 Feb 2014"
+#define LAMMPS_VERSION "6 Feb 2015"
-- 
GitLab


From 36421c5c129b232c057289724e50c37ae9757a67 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Sat, 7 Feb 2015 00:26:42 +0000
Subject: [PATCH 215/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13080
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index 766bc8e031..41a708bc73 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="4 Feb 2014 version">
+<META NAME="docnumber" CONTENT="6 Feb 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>4 Feb 2014 version 
+<CENTER><H4>6 Feb 2015 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index d9c7d21afe..f66dc2d4fd 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="4 Feb 2014 version">
+<META NAME="docnumber" CONTENT="6 Feb 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-4 Feb 2014 version :c,h4
+6 Feb 2015 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From 9a1e38d64505b2f9934fec3c81a0c7fe1ca90b70 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 9 Feb 2015 15:23:41 +0000
Subject: [PATCH 216/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13082
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/fix_ttm.html | 8 +++++---
 doc/fix_ttm.txt  | 8 +++++---
 2 files changed, 10 insertions(+), 6 deletions(-)

diff --git a/doc/fix_ttm.html b/doc/fix_ttm.html
index 5b066f017f..ff7a396989 100644
--- a/doc/fix_ttm.html
+++ b/doc/fix_ttm.html
@@ -187,9 +187,11 @@ heat sources (e.g. laser heating in ablation simulations):
 </P>
 <CENTER><IMG SRC = "Eqs/fix_ttm_mod.jpg">
 </CENTER>
-<P>where I_0 is the (absorbed) laser pulse intensity for ablation
-simulations, l_skin is the depth of skin-layer, and all other
-designations have the same meaning as in the former equation.
+<P>where theta is the Heaviside step function, I_0 is the (absorbed) 
+laser pulse intensity for ablation simulations, l_skin is the depth 
+of skin-layer, and all other designations have the same meaning as in 
+the former equation. The duration of the pulse is set by the parameter
+<I>tau</I> in the <I>init_file</I>.
 </P>
 <P>Fix ttm/mod also allows users to specify the dependencies of C_e and
 kappa_e on the electronic temperature. The specific heat is expressed
diff --git a/doc/fix_ttm.txt b/doc/fix_ttm.txt
index 3b69cc6df4..5cdd322c99 100644
--- a/doc/fix_ttm.txt
+++ b/doc/fix_ttm.txt
@@ -176,9 +176,11 @@ heat sources (e.g. laser heating in ablation simulations):
 
 :c,image(Eqs/fix_ttm_mod.jpg)
 
-where I_0 is the (absorbed) laser pulse intensity for ablation
-simulations, l_skin is the depth of skin-layer, and all other
-designations have the same meaning as in the former equation.
+where theta is the Heaviside step function, I_0 is the (absorbed) 
+laser pulse intensity for ablation simulations, l_skin is the depth 
+of skin-layer, and all other designations have the same meaning as in 
+the former equation. The duration of the pulse is set by the parameter
+{tau} in the {init_file}.
 
 Fix ttm/mod also allows users to specify the dependencies of C_e and
 kappa_e on the electronic temperature. The specific heat is expressed
-- 
GitLab


From f692566d4343fc45eb15ca13cd46eb7a13c2580a Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 9 Feb 2015 15:29:31 +0000
Subject: [PATCH 217/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13083
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/fix_wall_lj1043.cpp | 8 +++++---
 1 file changed, 5 insertions(+), 3 deletions(-)

diff --git a/src/fix_wall_lj1043.cpp b/src/fix_wall_lj1043.cpp
index 30bf744c8a..0ef78ec0cd 100644
--- a/src/fix_wall_lj1043.cpp
+++ b/src/fix_wall_lj1043.cpp
@@ -18,8 +18,10 @@
 #include "math.h"
 #include "fix_wall_lj1043.h"
 #include "atom.h"
+#include "math_const.h"
 
 using namespace LAMMPS_NS;
+using namespace MathConst;
 
 /* ---------------------------------------------------------------------- */
 
@@ -30,9 +32,9 @@ FixWallLJ1043::FixWallLJ1043(LAMMPS *lmp, int narg, char **arg) :
 
 void FixWallLJ1043::precompute(int m)
 {
-  coeff1[m] = 2.0/5.0 * epsilon[m] * pow(sigma[m],10.0);
-  coeff2[m] = epsilon[m] * pow(sigma[m],4.0);
-  coeff3[m] = pow(2.0,1/2.0) / 3 * epsilon[m] * pow(sigma[m],3.0);
+  coeff1[m] = MY_2PI * 2.0/5.0 * epsilon[m] * pow(sigma[m],10.0);
+  coeff2[m] = MY_2PI * epsilon[m] * pow(sigma[m],4.0);
+  coeff3[m] = MY_2PI * pow(2.0,1/2.0) / 3 * epsilon[m] * pow(sigma[m],3.0);
   coeff4[m] = 0.61 / pow(2.0,1/2.0) * sigma[m];
   coeff5[m] = coeff1[m] * 10.0;
   coeff6[m] = coeff2[m] * 4.0;
-- 
GitLab


From d3a7ef6598d56e4fb658457c2d82c965e6df3563 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 10 Feb 2015 16:18:21 +0000
Subject: [PATCH 218/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13088
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/compute_stress_atom.cpp | 3 ++-
 src/fix_ave_atom.cpp        | 2 ++
 src/fix_ave_correlate.cpp   | 1 +
 src/fix_ave_histo.cpp       | 1 +
 src/fix_ave_spatial.cpp     | 1 +
 src/fix_ave_time.cpp        | 1 +
 src/fix_recenter.cpp        | 3 ++-
 src/update.cpp              | 2 +-
 8 files changed, 11 insertions(+), 3 deletions(-)

diff --git a/src/compute_stress_atom.cpp b/src/compute_stress_atom.cpp
index 0e5aa749ca..45d8e20d9c 100644
--- a/src/compute_stress_atom.cpp
+++ b/src/compute_stress_atom.cpp
@@ -60,7 +60,8 @@ ComputeStressAtom::ComputeStressAtom(LAMMPS *lmp, int narg, char **arg) :
       error->all(FLERR,"Could not find compute stress/atom temperature ID");
     if (modify->compute[icompute]->tempflag == 0)
       error->all(FLERR,
-		 "Compute stress/atom temperature ID does not compute temperature");
+		 "Compute stress/atom temperature ID does not "
+                 "compute temperature");
   }
 
   // process optional args
diff --git a/src/fix_ave_atom.cpp b/src/fix_ave_atom.cpp
index 844a8d118a..fd69b1e05c 100644
--- a/src/fix_ave_atom.cpp
+++ b/src/fix_ave_atom.cpp
@@ -43,6 +43,8 @@ FixAveAtom::FixAveAtom(LAMMPS *lmp, int narg, char **arg) :
   nrepeat = force->inumeric(FLERR,arg[4]);
   peratom_freq = force->inumeric(FLERR,arg[5]);
 
+  time_depend = 1;
+
   // parse remaining values
 
   which = new int[narg-6];
diff --git a/src/fix_ave_correlate.cpp b/src/fix_ave_correlate.cpp
index b3b3e416fb..79bbec7654 100644
--- a/src/fix_ave_correlate.cpp
+++ b/src/fix_ave_correlate.cpp
@@ -55,6 +55,7 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS * lmp, int narg, char **arg):
   nfreq = force->inumeric(FLERR,arg[5]);
 
   global_freq = nfreq;
+  time_depend = 1;
 
   // parse values until one isn't recognized
 
diff --git a/src/fix_ave_histo.cpp b/src/fix_ave_histo.cpp
index c44d5b067f..a413ada1d3 100644
--- a/src/fix_ave_histo.cpp
+++ b/src/fix_ave_histo.cpp
@@ -62,6 +62,7 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
   array_flag = 1;
   size_array_cols = 3;
   extarray = 0;
+  time_depend = 1;
 
   lo = force->numeric(FLERR,arg[6]);
   hi = force->numeric(FLERR,arg[7]);
diff --git a/src/fix_ave_spatial.cpp b/src/fix_ave_spatial.cpp
index 0c9466ff11..1fcb3fbd17 100644
--- a/src/fix_ave_spatial.cpp
+++ b/src/fix_ave_spatial.cpp
@@ -59,6 +59,7 @@ FixAveSpatial::FixAveSpatial(LAMMPS *lmp, int narg, char **arg) :
 
   global_freq = nfreq;
   no_change_box = 1;
+  time_depend = 1;
 
   ndim = 0;
   int iarg = 6;
diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp
index e0cf6cec3a..bb8dce35e5 100644
--- a/src/fix_ave_time.cpp
+++ b/src/fix_ave_time.cpp
@@ -54,6 +54,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
   nfreq = force->inumeric(FLERR,arg[5]);
 
   global_freq = nfreq;
+  time_depend = 1;
 
   // scan values to count them
   // then read options so know mode = SCALAR/VECTOR before re-reading values
diff --git a/src/fix_recenter.cpp b/src/fix_recenter.cpp
index e92c1d0e7c..4cbf0248ca 100644
--- a/src/fix_recenter.cpp
+++ b/src/fix_recenter.cpp
@@ -129,7 +129,8 @@ void FixRecenter::init()
     else if ((modify->fmask[i] & INITIAL_INTEGRATE) && after) flag = 1;
   }
   if (flag && comm->me == 0)
-    error->warning(FLERR,"Fix recenter should come after all other integration fixes");
+    error->warning(FLERR,"Fix recenter should come after all other "
+                   "integration fixes");
 
   masstotal = group->mass(igroup);
 
diff --git a/src/update.cpp b/src/update.cpp
index f92c89d867..35ed780626 100644
--- a/src/update.cpp
+++ b/src/update.cpp
@@ -429,7 +429,7 @@ void Update::reset_timestep(bigint newstep)
   atimestep = ntimestep;
 
   // trigger reset of timestep for output and for fixes that require it
-  // do not allow any timestep-dependent fixes to be defined
+  // do not allow any timestep-dependent fixes to be already defined
 
   output->reset_timestep(ntimestep);
 
-- 
GitLab


From ca01c0bd977ed9566d28e4adb21ea253ac59a5e6 Mon Sep 17 00:00:00 2001
From: pscrozi <pscrozi@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 10 Feb 2015 18:08:27 +0000
Subject: [PATCH 219/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13089
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MC/fix_atom_swap.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp
index 2c4d028e88..06de28e107 100644
--- a/src/MC/fix_atom_swap.cpp
+++ b/src/MC/fix_atom_swap.cpp
@@ -356,8 +356,8 @@ int FixAtomSwap::attempt_semi_grand()
 
   int success = 0;
   if ((i >= 0) and (random_equal->uniform() < 
-      exp(-beta*(energy_after - energy_before) +
-              delta_mu[jtype] - delta_mu[itype]))) success = 1;
+      exp(-beta*(energy_after - energy_before
+            + delta_mu[jtype] - delta_mu[itype])))) success = 1;
   
   int success_all = 0;
   MPI_Allreduce(&success,&success_all,1,MPI_INT,MPI_MAX,world);
-- 
GitLab


From c2711f2595f100ebcce3d7a5417227e8d3f11c44 Mon Sep 17 00:00:00 2001
From: pscrozi <pscrozi@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 11 Feb 2015 15:34:38 +0000
Subject: [PATCH 220/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13090
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MC/fix_atom_swap.cpp | 5 +++--
 1 file changed, 3 insertions(+), 2 deletions(-)

diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp
index 06de28e107..8419eef05c 100644
--- a/src/MC/fix_atom_swap.cpp
+++ b/src/MC/fix_atom_swap.cpp
@@ -355,9 +355,10 @@ int FixAtomSwap::attempt_semi_grand()
   double energy_after = energy_full();
 
   int success = 0;
-  if ((i >= 0) and (random_equal->uniform() < 
+  if (i >= 0) 
+    if (random_unequal->uniform() < 
       exp(-beta*(energy_after - energy_before
-            + delta_mu[jtype] - delta_mu[itype])))) success = 1;
+            + delta_mu[jtype] - delta_mu[itype]))) success = 1;
   
   int success_all = 0;
   MPI_Allreduce(&success,&success_all,1,MPI_INT,MPI_MAX,world);
-- 
GitLab


From 56539fc69f06d21abcbce4b48e51bd7cba9237d3 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 12 Feb 2015 00:10:23 +0000
Subject: [PATCH 221/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13092
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/compute.h        |   6 ++
 src/fix_ave_time.cpp | 234 +++++++++++++++++++++++++++++++++++++------
 src/fix_ave_time.h   |   5 +
 3 files changed, 212 insertions(+), 33 deletions(-)

diff --git a/src/compute.h b/src/compute.h
index dd4844bcbc..d776f224ee 100644
--- a/src/compute.h
+++ b/src/compute.h
@@ -120,6 +120,12 @@ class Compute : protected Pointers {
 
   virtual void reset_extra_compute_fix(const char *);
 
+  virtual void lock_enable() {}
+  virtual void lock_disable() {}
+  virtual int lock_length() {return 0;}
+  virtual void lock(class Fix *, bigint, bigint) {}
+  virtual void unlock(class Fix *) {}
+
   void addstep(bigint);
   int matchstep(bigint);
   void clearstep();
diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp
index bb8dce35e5..fcc6be721e 100644
--- a/src/fix_ave_time.cpp
+++ b/src/fix_ave_time.cpp
@@ -78,7 +78,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
   //   expand it as if columns listed one by one
   //   adjust nvalues accordingly via maxvalues
 
-  which = argindex = value2index = offcol = NULL;
+  which = argindex = value2index = offcol = varlen = NULL;
   ids = NULL;
   int maxvalues = nvalues;
   allocate_values(maxvalues);
@@ -167,6 +167,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
 
   // setup and error check
   // for fix inputs, check that fix frequency is acceptable
+  // set variable_length if any compute is variable length
 
   if (nevery <= 0 || nrepeat <= 0 || nfreq <= 0)
     error->all(FLERR,"Illegal fix ave/time command");
@@ -176,6 +177,8 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
     error->all(FLERR,"Illegal fix ave/time command");
 
   for (int i = 0; i < nvalues; i++) {
+    varlen[i] = 0;
+
     if (which[i] == COMPUTE && mode == SCALAR) {
       int icompute = modify->find_compute(ids[i]);
       if (icompute < 0)
@@ -184,9 +187,12 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,"Fix ave/time compute does not calculate a scalar");
       if (argindex[i] && modify->compute[icompute]->vector_flag == 0)
         error->all(FLERR,"Fix ave/time compute does not calculate a vector");
-      if (argindex[i] && argindex[i] > modify->compute[icompute]->size_vector)
+      if (argindex[i] && argindex[i] > modify->compute[icompute]->size_vector &&
+          modify->compute[icompute]->size_vector_variable == 0)
         error->all(FLERR,
                    "Fix ave/time compute vector is accessed out-of-range");
+      if (argindex[i] && modify->compute[icompute]->size_vector_variable) 
+        varlen[i] = 1;
 
     } else if (which[i] == COMPUTE && mode == VECTOR) {
       int icompute = modify->find_compute(ids[i]);
@@ -199,6 +205,10 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
       if (argindex[i] &&
           argindex[i] > modify->compute[icompute]->size_array_cols)
         error->all(FLERR,"Fix ave/time compute array is accessed out-of-range");
+      if (argindex[i] == 0 && modify->compute[icompute]->size_vector_variable)
+        varlen[i] = 1;
+      if (argindex[i] && modify->compute[icompute]->size_array_rows_variable)
+        varlen[i] = 1;
 
     } else if (which[i] == FIX && mode == SCALAR) {
       int ifix = modify->find_fix(ids[i]);
@@ -208,6 +218,8 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,"Fix ave/time fix does not calculate a scalar");
       if (argindex[i] && modify->fix[ifix]->vector_flag == 0)
         error->all(FLERR,"Fix ave/time fix does not calculate a vector");
+      if (argindex[i] && modify->fix[ifix]->size_vector_variable)
+        error->all(FLERR,"Fix ave/time fix vector cannot be variable length");
       if (argindex[i] && argindex[i] > modify->fix[ifix]->size_vector)
         error->all(FLERR,"Fix ave/time fix vector is accessed out-of-range");
       if (nevery % modify->fix[ifix]->global_freq)
@@ -222,6 +234,8 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,"Fix ave/time fix does not calculate a vector");
       if (argindex[i] && modify->fix[ifix]->array_flag == 0)
         error->all(FLERR,"Fix ave/time fix does not calculate an array");
+      if (argindex[i] && modify->fix[ifix]->size_array_rows_variable) 
+        error->all(FLERR,"Fix ave/time fix array cannot be variable length");
       if (argindex[i] && argindex[i] > modify->fix[ifix]->size_array_cols)
         error->all(FLERR,"Fix ave/time fix array is accessed out-of-range");
       if (nevery % modify->fix[ifix]->global_freq)
@@ -239,30 +253,38 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
     }
   }
 
+  // all_variable_length = 1 if all values are variable length
+  // any_variable_length = 1 if any values are variable length
+
+  all_variable_length = 1;
+  any_variable_length = 0;
+  for (int i = 0; i < nvalues; i++) {
+    if (varlen[i] == 0) all_variable_length = 0;
+    if (varlen[i]) any_variable_length = 1;
+  }
+
   // if VECTOR mode, check that all columns are same length
   // nrows = # of rows in output array
+  // if all columns are variable length, just set nrows = 1 for now
 
+  column = NULL;
   if (mode == VECTOR) {
-    int length;
+    if (all_variable_length == 0) nrows = column_length(0);
+    else nrows = 1;
+    memory->create(column,nrows,"ave/time:column");
+  }
+  
+  // enable locking of row count by this fix for computes of variable length
+  // only if nrepeat > 1, so that locking spans multiple timesteps 
 
-    for (int i = 0; i < nvalues; i++) {
-      if (which[i] == COMPUTE) {
+  if (any_variable_length && nrepeat > 1) {
+    for (int i = 0; i < nvalues; i++)
+      if (varlen[i]) {
         int icompute = modify->find_compute(ids[i]);
-        if (argindex[i] == 0) length = modify->compute[icompute]->size_vector;
-        else length = modify->compute[icompute]->size_array_rows;
-      } else if (which[i] == FIX) {
-        int ifix = modify->find_fix(ids[i]);
-        if (argindex[i] == 0) length = modify->fix[ifix]->size_vector;
-        else length = modify->fix[ifix]->size_array_rows;
+        modify->compute[icompute]->lock_enable();
       }
-      if (i == 0) nrows = length;
-      else if (length != nrows)
-        error->all(FLERR,"Fix ave/time columns are inconsistent lengths");
-    }
-
-    column = new double[nrows];
-  } else column = NULL;
-
+  }
+    
   // print file comment lines
   // for mode = VECTOR, cannot use arg to print
   // since array args may have been expanded to multiple vectors
@@ -306,12 +328,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
     vector_total = new double[nvalues];
     if (ave == WINDOW)
       memory->create(vector_list,nwindow,nvalues,"ave/time:vector_list");
-  } else {
-    memory->create(array,nrows,nvalues,"ave/time:array");
-    memory->create(array_total,nrows,nvalues,"ave/time:array_total");
-    if (ave == WINDOW)
-      memory->create(array_list,nwindow,nrows,nvalues,"ave/time:array_list");
-  }
+  } else allocate_arrays();
 
   // this fix produces either a global scalar or vector or array
   // SCALAR mode produces either a scalar or vector
@@ -361,6 +378,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
     if (nvalues == 1) {
       vector_flag = 1;
       size_vector = nrows;
+      if (all_variable_length) size_vector_variable = 1;
       if (which[0] == COMPUTE) {
         Compute *compute = modify->compute[modify->find_compute(ids[0])];
         if (argindex[0] == 0) {
@@ -385,6 +403,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
       array_flag = 1;
       size_array_rows = nrows;
       size_array_cols = nvalues;
+      if (all_variable_length) size_array_rows_variable = 1;
       int value;
       for (int i = 0; i < nvalues; i++) {
         if (which[i] == COMPUTE) {
@@ -433,10 +452,22 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
 
 FixAveTime::~FixAveTime()
 {
+  // decrement lock counter in compute chunk/atom, it if still exists
+  // NOTE: better comment
+
+  if (any_variable_length && nrepeat > 1) {
+    for (int i = 0; i < nvalues; i++)
+      if (varlen[i]) {
+        int icompute = modify->find_compute(ids[i]);
+        if (icompute >= 0) modify->compute[icompute]->lock_disable();
+      }
+  }
+
   memory->destroy(which);
   memory->destroy(argindex);
   memory->destroy(value2index);
   memory->destroy(offcol);
+  memory->destroy(varlen);
   for (int i = 0; i < nvalues; i++) delete [] ids[i];
   memory->sfree(ids);
 
@@ -444,9 +475,10 @@ FixAveTime::~FixAveTime()
 
   if (fp && me == 0) fclose(fp);
 
+  memory->destroy(column);
+
   delete [] vector;
   delete [] vector_total;
-  delete [] column;
   memory->destroy(array);
   memory->destroy(array_total);
   memory->destroy(array_list);
@@ -526,10 +558,20 @@ void FixAveTime::invoke_scalar(bigint ntimestep)
   int i,m;
   double scalar;
 
-  // zero if first step
-
-  if (irepeat == 0)
+  // zero if first sample within single Nfreq epoch
+  // NOTE: doc this
+  // are not checking for returned length, just initialize it
+  // check for exceeding length is done below
+
+  if (irepeat == 0) {
+    if (any_variable_length) {
+      modify->clearstep_compute();
+      column_length(1);
+      modify->addstep_compute(ntimestep+nevery);
+      modify->addstep_compute(ntimestep+nfreq);
+    }
     for (i = 0; i < nvalues; i++) vector[i] = 0.0;
+  }
 
   // accumulate results of computes,fixes,variables to local copy
   // compute/fix/variable may invoke computes so wrap with clear/add
@@ -555,7 +597,11 @@ void FixAveTime::invoke_scalar(bigint ntimestep)
           compute->compute_vector();
           compute->invoked_flag |= INVOKED_VECTOR;
         }
-        scalar = compute->vector[argindex[i]-1];
+
+        // insure no out-of-range access to variable-length compute vector
+
+        if (varlen[i] && compute->size_vector < argindex[i]) scalar = 0.0;
+        else scalar = compute->vector[argindex[i]-1];
       }
 
     // access fix fields, guaranteed to be ready
@@ -651,11 +697,46 @@ void FixAveTime::invoke_vector(bigint ntimestep)
 {
   int i,j,m;
 
+  // first sample within single Nfreq epoch
+  // zero out arrays that accumulate over many samples, but not across epochs
+  // invoke setup_chunks() to determine current nchunk
+  //   re-allocate per-chunk arrays if needed
+  // then invoke lock() so nchunk cannot change until Nfreq epoch is over
+  //   use final arg = -1 for infinite-time window
+  // wrap setup_chunks in clearstep/addstep b/c it may invoke computes
+  //   both nevery and nfreq are future steps, 
+  //   since call below to cchunk->ichunk() 
+  //     does not re-invoke internal cchunk compute on this same step
+
+  // first sample within single Nfreq epoch
   // zero if first step
 
-  if (irepeat == 0)
+  if (irepeat == 0) {
+    if (any_variable_length) {
+      modify->clearstep_compute();
+      int nrows_new = column_length(1);
+      modify->addstep_compute(ntimestep+nevery);
+      modify->addstep_compute(ntimestep+nfreq);
+
+      if (all_variable_length && nrows_new != nrows) {
+        nrows = nrows_new;
+        memory->destroy(column);
+        memory->create(column,nrows,"ave/time:column");
+        allocate_arrays();
+      }
+
+      bigint ntimestep = update->ntimestep;
+      for (i = 0; i < nvalues; i++) {
+        if (!varlen[i]) continue;
+        Compute *compute = modify->compute[value2index[i]];
+        if (ave == RUNNING || ave == WINDOW) compute->lock(this,ntimestep,-1);
+        else compute->lock(this,ntimestep,ntimestep+(nrepeat-1)*nevery);
+      }
+    }
+
     for (i = 0; i < nrows; i++)
       for (j = 0; j < nvalues; j++) array[i][j] = 0.0;
+  }
 
   // accumulate results of computes,fixes,variables to local copy
   // compute/fix/variable may invoke computes so wrap with clear/add
@@ -676,7 +757,7 @@ void FixAveTime::invoke_vector(bigint ntimestep)
           compute->invoked_flag |= INVOKED_VECTOR;
         }
         double *cvector = compute->vector;
-        for (i = 0; i < nrows; i++)
+        for (i = 0; i < nrows; i++) 
           column[i] = cvector[i];
 
       } else {
@@ -729,6 +810,17 @@ void FixAveTime::invoke_vector(bigint ntimestep)
   nvalid = ntimestep+nfreq - (nrepeat-1)*nevery;
   modify->addstep_compute(nvalid);
 
+  // unlock any variable length computes at end of Nfreq epoch
+  // do not unlock if ave = RUNNING or WINDOW
+
+  if (any_variable_length && ave == ONE) {
+    for (i = 0; i < nvalues; i++) {
+      if (!varlen[i]) continue;
+      Compute *compute = modify->compute[value2index[i]];
+      compute->unlock(this);
+    }
+  }
+
   // average the final result for the Nfreq timestep
 
   double repeat = nrepeat;
@@ -791,6 +883,63 @@ void FixAveTime::invoke_vector(bigint ntimestep)
    return scalar value
 ------------------------------------------------------------------------- */
 
+int FixAveTime::column_length(int dynamic)
+{
+  int m,length,lengthone;
+
+  // determine nrows for static values
+
+  if (!dynamic) {
+    length = 0;
+    for (int i = 0; i < nvalues; i++) {
+      if (varlen[i]) continue;
+      if (which[i] == COMPUTE) {
+        int icompute = modify->find_compute(ids[i]);
+        if (argindex[i] == 0) 
+          lengthone = modify->compute[icompute]->size_vector;
+        else lengthone = modify->compute[icompute]->size_array_rows;
+      } else if (which[i] == FIX) {
+        int ifix = modify->find_fix(ids[i]);
+        if (argindex[i] == 0) length = modify->fix[ifix]->size_vector;
+        else length = modify->fix[ifix]->size_array_rows;
+      }
+      if (length == 0) length = lengthone;
+      else if (lengthone != length)
+        error->all(FLERR,"Fix ave/time columns are inconsistent lengths");
+    }
+  }
+
+  // determine new nrows for dynamic values
+  // either all must be the same
+  // or must match other static values
+  // don't need to check if not MODE = VECTOR, just inovke lock_length()
+
+  if (dynamic) {
+    length = 0;
+    for (int i = 0; i < nvalues; i++) {
+      if (varlen[i] == 0) continue;
+      m = value2index[i];
+      Compute *compute = modify->compute[m];
+      lengthone = compute->lock_length();
+      if (mode == SCALAR) continue;
+      if (all_variable_length) {
+        if (length == 0) length = lengthone;
+        else if (lengthone != length)
+          error->all(FLERR,"Fix ave/time columns are inconsistent lengths");
+      } else {
+        if (lengthone != nrows) 
+          error->all(FLERR,"Fix ave/time columns are inconsistent lengths");
+      }
+    }
+  }
+
+  return length;
+}
+
+/* ----------------------------------------------------------------------
+   return scalar value
+------------------------------------------------------------------------- */
+
 double FixAveTime::compute_scalar()
 {
   if (norm) return vector_total[0]/norm;
@@ -803,6 +952,7 @@ double FixAveTime::compute_scalar()
 
 double FixAveTime::compute_vector(int i)
 {
+  if (i >= nrows) return 0.0;
   if (norm) {
     if (mode == SCALAR) return vector_total[i]/norm;
     if (mode == VECTOR) return array_total[i][0];
@@ -816,6 +966,7 @@ double FixAveTime::compute_vector(int i)
 
 double FixAveTime::compute_array(int i, int j)
 {
+  if (i >= nrows) return 0.0;
   if (norm) return array_total[i][j]/norm;
   return 0.0;
 }
@@ -911,7 +1062,7 @@ void FixAveTime::options(int narg, char **arg)
 }
 
 /* ----------------------------------------------------------------------
-   reallocate vectors for each input value, of length N
+   reallocate vectors for N input values
 ------------------------------------------------------------------------- */
 
 void FixAveTime::allocate_values(int n)
@@ -920,9 +1071,26 @@ void FixAveTime::allocate_values(int n)
   memory->grow(argindex,n,"ave/time:argindex");
   memory->grow(value2index,n,"ave/time:value2index");
   memory->grow(offcol,n,"ave/time:offcol");
+  memory->grow(varlen,n,"ave/time:varlen");
   ids = (char **) memory->srealloc(ids,n*sizeof(char *),"ave/time:ids");
 }
 
+/* ----------------------------------------------------------------------
+   reallocate arrays for mode = VECTOR of size Nrows x Nvalues
+------------------------------------------------------------------------- */
+
+void FixAveTime::allocate_arrays()
+{
+  memory->destroy(array);
+  memory->destroy(array_total);
+  memory->create(array,nrows,nvalues,"ave/time:array");
+  memory->create(array_total,nrows,nvalues,"ave/time:array_total");
+  if (ave == WINDOW) {
+    memory->destroy(array_list);
+    memory->create(array_list,nwindow,nrows,nvalues,"ave/time:array_list");
+  }
+}
+
 /* ----------------------------------------------------------------------
    calculate nvalid = next step on which end_of_step does something
    can be this timestep if multiple of nfreq and nrepeat = 1
diff --git a/src/fix_ave_time.h b/src/fix_ave_time.h
index a14daff97b..df34bac56f 100644
--- a/src/fix_ave_time.h
+++ b/src/fix_ave_time.h
@@ -43,9 +43,12 @@ class FixAveTime : public Fix {
   int nrepeat,nfreq,irepeat;
   bigint nvalid;
   int *which,*argindex,*value2index,*offcol;
+  int *varlen;               // 1 if value is from variable-length compute
   char **ids;
   FILE *fp;
   int nrows;
+  int any_variable_length;
+  int all_variable_length;
 
   int ave,nwindow,startstep,mode;
   int noff,overwrite;
@@ -62,10 +65,12 @@ class FixAveTime : public Fix {
   double **array_total;
   double ***array_list;
 
+  int column_length(int);
   void invoke_scalar(bigint);
   void invoke_vector(bigint);
   void options(int, char **);
   void allocate_values(int);
+  void allocate_arrays();
   bigint nextvalid();
 };
 
-- 
GitLab


From 365afc39e703ad1592cdefe2ebfb670331691c54 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 12 Feb 2015 00:25:20 +0000
Subject: [PATCH 222/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13093
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/fix_nh.html   | 9 ++++-----
 doc/fix_nh.txt    | 9 ++++-----
 doc/fix_wall.html | 3 ++-
 doc/fix_wall.txt  | 3 ++-
 4 files changed, 12 insertions(+), 12 deletions(-)

diff --git a/doc/fix_nh.html b/doc/fix_nh.html
index b2247082e4..103fc7321e 100644
--- a/doc/fix_nh.html
+++ b/doc/fix_nh.html
@@ -374,11 +374,10 @@ temp/berendsen</A> command which performs
 thermostatting but NO time integration, these fixes perform
 thermostatting/barostatting AND time integration.  Thus you should not
 use any other time integration fix, such as <A HREF = "fix_nve.html">fix nve</A> on
-atoms to which this fix is applied.  Likewise, the <I>temp</I> options for
-fix nvt and fix npt should not normally be used on atoms that also
-have their temperature controlled by another fix - e.g. by <A HREF = "fix_nh.html">fix
-langevin</A> or <A HREF = "fix_temp_rescale.html">fix temp/rescale</A>
-commands.
+atoms to which this fix is applied.  Likewise, fix nvt and fix npt
+should not normally be used on atoms that also have their temperature
+controlled by another fix - e.g. by <A HREF = "fix_nh.html">fix langevin</A> or <A HREF = "fix_temp_rescale.html">fix
+temp/rescale</A> commands.
 </P>
 <P>See <A HREF = "Section_howto.html#howto_16">this howto section</A> of the manual for
 a discussion of different ways to compute temperature and perform
diff --git a/doc/fix_nh.txt b/doc/fix_nh.txt
index aa46a30d45..38b5ed658b 100644
--- a/doc/fix_nh.txt
+++ b/doc/fix_nh.txt
@@ -361,11 +361,10 @@ temp/berendsen"_fix_temp_berendsen.html command which performs
 thermostatting but NO time integration, these fixes perform
 thermostatting/barostatting AND time integration.  Thus you should not
 use any other time integration fix, such as "fix nve"_fix_nve.html on
-atoms to which this fix is applied.  Likewise, the {temp} options for
-fix nvt and fix npt should not normally be used on atoms that also
-have their temperature controlled by another fix - e.g. by "fix
-langevin"_fix_nh.html or "fix temp/rescale"_fix_temp_rescale.html
-commands.
+atoms to which this fix is applied.  Likewise, fix nvt and fix npt
+should not normally be used on atoms that also have their temperature
+controlled by another fix - e.g. by "fix langevin"_fix_nh.html or "fix
+temp/rescale"_fix_temp_rescale.html commands.
 
 See "this howto section"_Section_howto.html#howto_16 of the manual for
 a discussion of different ways to compute temperature and perform
diff --git a/doc/fix_wall.html b/doc/fix_wall.html
index 7b3762f5ab..891863492f 100644
--- a/doc/fix_wall.html
+++ b/doc/fix_wall.html
@@ -304,6 +304,7 @@ being minimized), you MUST enable the <A HREF = "fix_modify.html">fix_modify</A>
 
 <A NAME = "Magda"></A>
 
-<P><B>(Magda)</B> Magda, Tirrell, Davis, J Chem Phys, 83, 1888-1901 (1985).
+<P><B>(Magda)</B> Magda, Tirrell, Davis, J Chem Phys, 83, 1888-1901 (1985);
+erratum in JCP 84, 2901 (1986).
 </P>
 </HTML>
diff --git a/doc/fix_wall.txt b/doc/fix_wall.txt
index 3fbbf80e48..4ba976551f 100644
--- a/doc/fix_wall.txt
+++ b/doc/fix_wall.txt
@@ -288,4 +288,5 @@ The option defaults units = lattice, fld = no, and pbc = no.
 :line
 
 :link(Magda)
-[(Magda)] Magda, Tirrell, Davis, J Chem Phys, 83, 1888-1901 (1985).
+[(Magda)] Magda, Tirrell, Davis, J Chem Phys, 83, 1888-1901 (1985);
+erratum in JCP 84, 2901 (1986).
-- 
GitLab


From d41e98b69da7247ba573cb54cf98814d1cb4d047 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 12 Feb 2015 00:26:41 +0000
Subject: [PATCH 223/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13094
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index 2e7bf4190f..ac54cdc01b 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "6 Feb 2015"
+#define LAMMPS_VERSION "10 Feb 2015"
-- 
GitLab


From fc68de73c8c1a26f9290f1a6aef02607b92c104d Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 12 Feb 2015 00:26:44 +0000
Subject: [PATCH 224/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13095
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index 41a708bc73..78d2934e2d 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="6 Feb 2015 version">
+<META NAME="docnumber" CONTENT="10 Feb 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>6 Feb 2015 version 
+<CENTER><H4>10 Feb 2015 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index f66dc2d4fd..de681d0397 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="6 Feb 2015 version">
+<META NAME="docnumber" CONTENT="10 Feb 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-6 Feb 2015 version :c,h4
+10 Feb 2015 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From 4682db87f2cc35493a379acbea5d7852c5d485ce Mon Sep 17 00:00:00 2001
From: pscrozi <pscrozi@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 13 Feb 2015 16:15:58 +0000
Subject: [PATCH 225/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13097
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MC/fix_gcmc.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp
index 790ce11575..16979195c1 100644
--- a/src/MC/fix_gcmc.cpp
+++ b/src/MC/fix_gcmc.cpp
@@ -1727,7 +1727,7 @@ void FixGCMC::attempt_molecule_insertion_full()
   double energy_after = energy_full();
 
   if (random_equal->uniform() < zz*volume*natoms_per_molecule*
-      exp(beta*(energy_before - energy_after)/(ngas + natoms_per_molecule))) {  
+      exp(beta*(energy_before - energy_after))/(ngas + natoms_per_molecule)) {  
    
     ninsertion_successes += 1.0;
     energy_stored = energy_after;
-- 
GitLab


From 8f818715f4670d650fefdcc88a5fec60ee2f13f5 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 13 Feb 2015 16:53:48 +0000
Subject: [PATCH 226/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13098
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/compute.cpp                               |  103 +-
 src/compute.h                                 |    4 -
 src/compute_atom_molecule.cpp                 |  347 ----
 src/compute_atom_molecule.h                   |  126 --
 src/compute_chunk_atom.cpp                    | 1557 +++++++++++++++++
 src/compute_chunk_atom.h                      |  125 ++
 src/compute_com_chunk.cpp                     |  242 +++
 ...ute_com_molecule.h => compute_com_chunk.h} |   28 +-
 src/compute_com_molecule.cpp                  |  148 --
 src/compute_gyration_chunk.cpp                |  357 ++++
 ...on_molecule.h => compute_gyration_chunk.h} |   32 +-
 src/compute_gyration_molecule.cpp             |  275 ---
 src/compute_inertia_chunk.cpp                 |  256 +++
 ...tia_molecule.h => compute_inertia_chunk.h} |   26 +-
 src/compute_inertia_molecule.cpp              |  185 --
 src/compute_msd_chunk.cpp                     |  261 +++
 ...ute_msd_molecule.h => compute_msd_chunk.h} |   34 +-
 src/compute_msd_molecule.cpp                  |  181 --
 src/compute_property_chunk.cpp                |  335 ++++
 ...ty_molecule.h => compute_property_chunk.h} |   36 +-
 src/compute_property_molecule.cpp             |  173 --
 src/compute_temp_chunk.cpp                    |  407 +++++
 src/compute_temp_chunk.h                      |   80 +
 src/compute_torque_chunk.cpp                  |  252 +++
 src/compute_torque_chunk.h                    |   75 +
 src/compute_vcm_chunk.cpp                     |  237 +++
 ...ute_vcm_molecule.h => compute_vcm_chunk.h} |   28 +-
 src/compute_vcm_molecule.cpp                  |  145 --
 src/fix_ave_chunk.cpp                         | 1038 +++++++++++
 src/fix_ave_chunk.h                           |  173 ++
 src/fix_ave_spatial.cpp                       |    7 +
 31 files changed, 5531 insertions(+), 1742 deletions(-)
 delete mode 100644 src/compute_atom_molecule.cpp
 delete mode 100644 src/compute_atom_molecule.h
 create mode 100644 src/compute_chunk_atom.cpp
 create mode 100644 src/compute_chunk_atom.h
 create mode 100644 src/compute_com_chunk.cpp
 rename src/{compute_com_molecule.h => compute_com_chunk.h} (72%)
 delete mode 100644 src/compute_com_molecule.cpp
 create mode 100644 src/compute_gyration_chunk.cpp
 rename src/{compute_gyration_molecule.h => compute_gyration_chunk.h} (71%)
 delete mode 100644 src/compute_gyration_molecule.cpp
 create mode 100644 src/compute_inertia_chunk.cpp
 rename src/{compute_inertia_molecule.h => compute_inertia_chunk.h} (73%)
 delete mode 100644 src/compute_inertia_molecule.cpp
 create mode 100644 src/compute_msd_chunk.cpp
 rename src/{compute_msd_molecule.h => compute_msd_chunk.h} (68%)
 delete mode 100644 src/compute_msd_molecule.cpp
 create mode 100644 src/compute_property_chunk.cpp
 rename src/{compute_property_molecule.h => compute_property_chunk.h} (67%)
 delete mode 100644 src/compute_property_molecule.cpp
 create mode 100644 src/compute_temp_chunk.cpp
 create mode 100644 src/compute_temp_chunk.h
 create mode 100644 src/compute_torque_chunk.cpp
 create mode 100644 src/compute_torque_chunk.h
 create mode 100644 src/compute_vcm_chunk.cpp
 rename src/{compute_vcm_molecule.h => compute_vcm_chunk.h} (72%)
 delete mode 100644 src/compute_vcm_molecule.cpp
 create mode 100644 src/fix_ave_chunk.cpp
 create mode 100644 src/fix_ave_chunk.h

diff --git a/src/compute.cpp b/src/compute.cpp
index 1ea1767d92..4beefac23c 100644
--- a/src/compute.cpp
+++ b/src/compute.cpp
@@ -95,9 +95,7 @@ Compute::Compute(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   ntime = maxtime = 0;
   tlist = NULL;
 
-  // setup map for molecule IDs
-
-  molmap = NULL;
+  // data masks
 
   datamask = ALL_MASK;
   datamask_ext = ALL_MASK;
@@ -114,9 +112,7 @@ Compute::~Compute()
 {
   delete [] id;
   delete [] style;
-
   memory->destroy(tlist);
-  memory->destroy(molmap);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -230,100 +226,3 @@ void Compute::clearstep()
 {
   ntime = 0;
 }
-
-/* ----------------------------------------------------------------------
-   identify molecule IDs with atoms in group
-   warn if any atom in group has molecule ID = 0
-   warn if any molecule has only some atoms in group
-   return Ncount = # of molecules with atoms in group
-   set molmap to NULL if molecule IDs include all in range from 1 to Ncount
-   else: molecule IDs range from idlo to idhi
-         set molmap to vector of length idhi-idlo+1
-         molmap[id-idlo] = index from 0 to Ncount-1
-         return idlo and idhi
-------------------------------------------------------------------------- */
-
-int Compute::molecules_in_group(tagint &idlo, tagint &idhi)
-{
-  int i;
-
-  memory->destroy(molmap);
-  molmap = NULL;
-
-  // find lo/hi molecule ID for any atom in group
-  // warn if atom in group has ID = 0
-
-  tagint *molecule = atom->molecule;
-  int *mask = atom->mask;
-  int nlocal = atom->nlocal;
-
-  tagint lo = BIG;
-  tagint hi = -BIG;
-  int flag = 0;
-  for (i = 0; i < nlocal; i++)
-    if (mask[i] & groupbit) {
-      if (molecule[i] == 0) flag = 1;
-      lo = MIN(lo,molecule[i]);
-      hi = MAX(hi,molecule[i]);
-    }
-
-  int flagall;
-  MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world);
-  if (flagall && comm->me == 0)
-    error->warning(FLERR,"Atom with molecule ID = 0 included in "
-                   "compute molecule group");
-
-  MPI_Allreduce(&lo,&idlo,1,MPI_LMP_TAGINT,MPI_MIN,world);
-  MPI_Allreduce(&hi,&idhi,1,MPI_LMP_TAGINT,MPI_MAX,world);
-  if (idlo == BIG) return 0;
-
-  // molmap = vector of length nlen
-  // set to 1 for IDs that appear in group across all procs, else 0
-
-  tagint nlen_tag = idhi-idlo+1;
-  if (nlen_tag > MAXSMALLINT) 
-    error->all(FLERR,"Too many molecules for compute");
-  int nlen = (int) nlen_tag;
-
-  memory->create(molmap,nlen,"compute:molmap");
-  for (i = 0; i < nlen; i++) molmap[i] = 0;
-
-  for (i = 0; i < nlocal; i++)
-    if (mask[i] & groupbit)
-      molmap[molecule[i]-idlo] = 1;
-
-  int *molmapall;
-  memory->create(molmapall,nlen,"compute:molmapall");
-  MPI_Allreduce(molmap,molmapall,nlen,MPI_INT,MPI_MAX,world);
-
-  // nmolecules = # of non-zero IDs in molmap
-  // molmap[i] = index of molecule, skipping molecules not in group with -1
-
-  int nmolecules = 0;
-  for (i = 0; i < nlen; i++)
-    if (molmapall[i]) molmap[i] = nmolecules++;
-    else molmap[i] = -1;
-  memory->destroy(molmapall);
-
-  // warn if any molecule has some atoms in group and some not in group
-
-  flag = 0;
-  for (i = 0; i < nlocal; i++) {
-    if (mask[i] & groupbit) continue;
-    if (molecule[i] < idlo || molecule[i] > idhi) continue;
-    if (molmap[molecule[i]-idlo] >= 0) flag = 1;
-  }
-
-  MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world);
-  if (flagall && comm->me == 0)
-    error->warning(FLERR,
-                   "One or more compute molecules has atoms not in group");
-
-  // if molmap simply stores 1 to Nmolecules, then free it
-
-  if (idlo == 1 && idhi == nmolecules && nlen == nmolecules) {
-    memory->destroy(molmap);
-    molmap = NULL;
-  }
-  return nmolecules;
-}
diff --git a/src/compute.h b/src/compute.h
index d776f224ee..57eee05aed 100644
--- a/src/compute.h
+++ b/src/compute.h
@@ -148,10 +148,6 @@ class Compute : protected Pointers {
   double **vbiasall;           // stored velocity bias for all atoms
   int maxbias;                 // size of vbiasall array
 
-  int *molmap;                 // convert molecule ID to local index
-
-  int molecules_in_group(tagint &, tagint &);
-
   inline int sbmask(int j) {
     return j >> SBBITS & 3;
   }
diff --git a/src/compute_atom_molecule.cpp b/src/compute_atom_molecule.cpp
deleted file mode 100644
index 8b0d413c23..0000000000
--- a/src/compute_atom_molecule.cpp
+++ /dev/null
@@ -1,347 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#include "string.h"
-#include "stdlib.h"
-#include "compute_atom_molecule.h"
-#include "atom.h"
-#include "update.h"
-#include "modify.h"
-#include "compute.h"
-#include "fix.h"
-#include "input.h"
-#include "variable.h"
-#include "memory.h"
-#include "error.h"
-
-using namespace LAMMPS_NS;
-
-enum{COMPUTE,FIX,VARIABLE};
-
-#define INVOKED_PERATOM 8
-
-/* ---------------------------------------------------------------------- */
-
-ComputeAtomMolecule::
-ComputeAtomMolecule(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg)
-{
-  if (narg < 4) error->all(FLERR,"Illegal compute atom/molecule command");
-
-  if (atom->molecular == 0)
-    error->all(FLERR,"Compute atom/molecule requires molecular atom style");
-
-  // parse args
-
-  which = new int[narg-3];
-  argindex = new int[narg-3];
-  ids = new char*[narg-3];
-  value2index = new int[narg-3];
-  nvalues = 0;
-
-  int iarg = 3;
-  while (iarg < narg) {
-    if (strncmp(arg[iarg],"c_",2) == 0 ||
-        strncmp(arg[iarg],"f_",2) == 0 ||
-        strncmp(arg[iarg],"v_",2) == 0) {
-      if (arg[iarg][0] == 'c') which[nvalues] = COMPUTE;
-      else if (arg[iarg][0] == 'f') which[nvalues] = FIX;
-      else if (arg[iarg][0] == 'v') which[nvalues] = VARIABLE;
-
-      int n = strlen(arg[iarg]);
-      char *suffix = new char[n];
-      strcpy(suffix,&arg[iarg][2]);
-
-      char *ptr = strchr(suffix,'[');
-      if (ptr) {
-        if (suffix[strlen(suffix)-1] != ']')
-          error->all(FLERR,"Illegal compute reduce command");
-        argindex[nvalues] = atoi(ptr+1);
-        *ptr = '\0';
-      } else argindex[nvalues] = 0;
-
-      n = strlen(suffix) + 1;
-      ids[nvalues] = new char[n];
-      strcpy(ids[nvalues],suffix);
-      nvalues++;
-      delete [] suffix;
-    } else error->all(FLERR,"Illegal compute atom/molecule command");
-
-    iarg++;
-  }
-
-  // setup and error check
-
-  for (int i = 0; i < nvalues; i++) {
-    if (which[i] == COMPUTE) {
-      int icompute = modify->find_compute(ids[i]);
-      if (icompute < 0)
-        error->all(FLERR,"Compute ID for compute atom/molecule does not exist");
-      if (modify->compute[icompute]->peratom_flag == 0)
-        error->all(FLERR,"Compute atom/molecule compute does not "
-                   "calculate per-atom values");
-      if (argindex[i] == 0 &&
-          modify->compute[icompute]->size_peratom_cols != 0)
-        error->all(FLERR,"Compute atom/molecule compute does not "
-                   "calculate a per-atom vector");
-      if (argindex[i] && modify->compute[icompute]->size_peratom_cols == 0)
-        error->all(FLERR,"Compute atom/molecule compute does not "
-                   "calculate a per-atom array");
-      if (argindex[i] &&
-          argindex[i] > modify->compute[icompute]->size_peratom_cols)
-        error->all(FLERR,"Compute atom/molecule compute array is "
-                   "accessed out-of-range");
-
-    } else if (which[i] == FIX) {
-      int ifix = modify->find_fix(ids[i]);
-      if (ifix < 0)
-        error->all(FLERR,"Fix ID for compute atom/molecule does not exist");
-      if (modify->fix[ifix]->peratom_flag == 0)
-        error->all(FLERR,"Compute atom/molecule fix does not "
-                   "calculate per-atom values");
-      if (argindex[i] == 0 &&
-          modify->fix[ifix]->size_peratom_cols != 0)
-        error->all(FLERR,"Compute atom/molecule fix does not "
-                   "calculate a per-atom vector");
-      if (argindex[i] && modify->fix[ifix]->size_peratom_cols == 0)
-        error->all(FLERR,"Compute atom/molecule fix does not "
-                   "calculate a per-atom array");
-      if (argindex[i] &&
-          argindex[i] > modify->fix[ifix]->size_peratom_cols)
-        error->all(FLERR,
-                   "Compute atom/molecule fix array is accessed out-of-range");
-
-    } else if (which[i] == VARIABLE) {
-      int ivariable = input->variable->find(ids[i]);
-      if (ivariable < 0)
-        error->all(FLERR,
-                   "Variable name for compute atom/molecule does not exist");
-      if (input->variable->atomstyle(ivariable) == 0)
-        error->all(FLERR,"Compute atom/molecule variable is not "
-                   "atom-style variable");
-    }
-  }
-
-  // setup molecule-based data
-
-  nmolecules = molecules_in_group(idlo,idhi);
-
-  vone = vector = NULL;
-  aone = array = NULL;
-
-  if (nvalues == 1) {
-    memory->create(vone,nmolecules,"atom/molecule:vone");
-    memory->create(vector,nmolecules,"atom/molecule:vector");
-    vector_flag = 1;
-    size_vector = nmolecules;
-    extvector = 0;
-  } else {
-    memory->create(aone,nmolecules,nvalues,"atom/molecule:aone");
-    memory->create(array,nmolecules,nvalues,"atom/molecule:array");
-    array_flag = 1;
-    size_array_rows = nmolecules;
-    size_array_cols = nvalues;
-    extarray = 0;
-  }
-
-  maxatom = 0;
-  scratch = NULL;
-}
-
-/* ---------------------------------------------------------------------- */
-
-ComputeAtomMolecule::~ComputeAtomMolecule()
-{
-  delete [] which;
-  delete [] argindex;
-  for (int m = 0; m < nvalues; m++) delete [] ids[m];
-  delete [] ids;
-  delete [] value2index;
-
-  memory->destroy(vone);
-  memory->destroy(vector);
-  memory->destroy(aone);
-  memory->destroy(array);
-  memory->destroy(scratch);
-}
-
-/* ---------------------------------------------------------------------- */
-
-void ComputeAtomMolecule::init()
-{
-  int ntmp = molecules_in_group(idlo,idhi);
-  if (ntmp != nmolecules)
-    error->all(FLERR,"Molecule count changed in compute atom/molecule");
-
-  // set indices and check validity of all computes,fixes,variables
-
-  for (int m = 0; m < nvalues; m++) {
-    if (which[m] == COMPUTE) {
-      int icompute = modify->find_compute(ids[m]);
-      if (icompute < 0)
-        error->all(FLERR,"Compute ID for compute atom/molecule does not exist");
-      value2index[m] = icompute;
-
-    } else if (which[m] == FIX) {
-      int ifix = modify->find_fix(ids[m]);
-      if (ifix < 0)
-        error->all(FLERR,"Fix ID for compute atom/molecule does not exist");
-      value2index[m] = ifix;
-
-    } else if (which[m] == VARIABLE) {
-      int ivariable = input->variable->find(ids[m]);
-      if (ivariable < 0)
-        error->all(FLERR,
-                   "Variable name for compute atom/molecule does not exist");
-      value2index[m] = ivariable;
-
-    } else value2index[m] = -1;
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void ComputeAtomMolecule::compute_vector()
-{
-  int i,j,n;
-  tagint imol;
-
-  invoked_vector = update->ntimestep;
-
-  for (n = 0; n < nmolecules; n++) vone[n] = 0.0;
-  compute_one(0);
-
-  tagint *molecule = atom->molecule;
-  int *mask = atom->mask;
-  int nlocal = atom->nlocal;
-  j = 0;
-  for (i = 0; i < nlocal; i++) {
-    if (mask[i] & groupbit) {
-      imol = molecule[i];
-      if (molmap) imol = molmap[imol-idlo];
-      else imol--;
-      vone[imol] += peratom[j];
-    }
-    j += nstride;
-  }
-
-  int me;
-  MPI_Comm_rank(world,&me);
-  MPI_Allreduce(vone,vector,nmolecules,MPI_DOUBLE,MPI_SUM,world);
-}
-
-/* ---------------------------------------------------------------------- */
-
-void ComputeAtomMolecule::compute_array()
-{
-  int i,j,m,n;
-  tagint imol;
-
-  invoked_array = update->ntimestep;
-
-  tagint *molecule = atom->molecule;
-  int *mask = atom->mask;
-  int nlocal = atom->nlocal;
-
-  for (m = 0; m < nvalues; m++) {
-    for (n = 0; n < nmolecules; n++) aone[n][m] = 0.0;
-    compute_one(m);
-
-    j = 0;
-    for (i = 0; i < nlocal; i++) {
-      if (mask[i] & groupbit) {
-        imol = molecule[i];
-        if (molmap) imol = molmap[imol-idlo];
-        else imol--;
-        aone[imol][m] += peratom[j];
-      }
-      j += nstride;
-    }
-  }
-
-  if (array)
-    MPI_Allreduce(&aone[0][0],&array[0][0],nvalues*nmolecules,
-                  MPI_DOUBLE,MPI_SUM,world);
-}
-
-/* ----------------------------------------------------------------------
-   calculate per-atom values for one input M
-   invoke the appropriate compute,fix,variable
-   reallocate scratch if necessary for per-atom variable scratch space
-------------------------------------------------------------------------- */
-
-void ComputeAtomMolecule::compute_one(int m)
-{
-  int vidx = value2index[m];
-  int aidx = argindex[m];
-
-  // invoke compute if not previously invoked
-
-  if (which[m] == COMPUTE) {
-    Compute *compute = modify->compute[vidx];
-
-    if (!(compute->invoked_flag & INVOKED_PERATOM)) {
-      compute->compute_peratom();
-      compute->invoked_flag |= INVOKED_PERATOM;
-    }
-
-    if (aidx == 0) {
-      peratom = compute->vector_atom;
-      nstride = 1;
-    } else {
-      peratom = &compute->array_atom[0][aidx-1];
-      nstride = compute->size_peratom_cols;
-    }
-
-  // access fix fields, check if fix frequency is a match
-
-  } else if (which[m] == FIX) {
-    if (update->ntimestep % modify->fix[vidx]->peratom_freq)
-      error->all(FLERR,"Fix used in compute atom/molecule not computed "
-                 "at compatible time");
-    Fix *fix = modify->fix[vidx];
-
-    if (aidx == 0) {
-      peratom = fix->vector_atom;
-      nstride = 1;
-    } else {
-      peratom = &fix->array_atom[0][aidx-1];
-      nstride = fix->size_peratom_cols;
-    }
-
-  // evaluate atom-style variable
-
-  } else if (which[m] == VARIABLE) {
-    if (atom->nlocal > maxatom) {
-      maxatom = atom->nmax;
-      memory->destroy(scratch);
-      memory->create(scratch,maxatom,"atom/molecule:scratch");
-    }
-
-    peratom = scratch;
-    input->variable->compute_atom(vidx,igroup,peratom,1,0);
-    nstride = 1;
-  }
-}
-
-/* ----------------------------------------------------------------------
-   memory usage of local data
-------------------------------------------------------------------------- */
-
-double ComputeAtomMolecule::memory_usage()
-{
-  double bytes = (bigint) nmolecules * 2*nvalues * sizeof(double);
-  if (molmap) bytes += (idhi-idlo+1) * sizeof(int);
-  bytes += maxatom * sizeof(double);
-  return bytes;
-}
diff --git a/src/compute_atom_molecule.h b/src/compute_atom_molecule.h
deleted file mode 100644
index 683433e17b..0000000000
--- a/src/compute_atom_molecule.h
+++ /dev/null
@@ -1,126 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#ifdef COMPUTE_CLASS
-
-ComputeStyle(atom/molecule,ComputeAtomMolecule)
-
-#else
-
-#ifndef LMP_COMPUTE_ATOM_MOLECULE_H
-#define LMP_COMPUTE_ATOM_MOLECULE_H
-
-#include "compute.h"
-
-namespace LAMMPS_NS {
-
-class ComputeAtomMolecule : public Compute {
- public:
-  ComputeAtomMolecule(class LAMMPS *, int, char **);
-  ~ComputeAtomMolecule();
-  void init();
-  void compute_vector();
-  void compute_array();
-  double memory_usage();
-
- private:
-  int nvalues,nmolecules;
-  tagint idlo,idhi;
-
-  int *which,*argindex,*value2index;
-  char **ids;
-
-  int nstride,maxatom;
-  double *vone;
-  double **aone;
-  double *scratch;
-  double *peratom;
-
-  void compute_one(int);
-};
-
-}
-
-#endif
-#endif
-
-/* ERROR/WARNING messages:
-
-E: Illegal ... command
-
-Self-explanatory.  Check the input script syntax and compare to the
-documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-E: Compute atom/molecule requires molecular atom style
-
-Self-explanatory.
-
-E: Compute ID for compute atom/molecule does not exist
-
-Self-explanatory.
-
-E: Compute atom/molecule compute does not calculate per-atom values
-
-Self-explanatory.
-
-E: Compute atom/molecule compute does not calculate a per-atom vector
-
-Self-explanatory.
-
-E: Compute atom/molecule compute does not calculate a per-atom array
-
-Self-explanatory.
-
-E: Compute atom/molecule compute array is accessed out-of-range
-
-Self-explanatory.
-
-E: Fix ID for compute atom/molecule does not exist
-
-Self-explanatory.
-
-E: Compute atom/molecule fix does not calculate per-atom values
-
-Self-explanatory.
-
-E: Compute atom/molecule fix does not calculate a per-atom vector
-
-Self-explanatory.
-
-E: Compute atom/molecule fix does not calculate a per-atom array
-
-Self-explanatory.
-
-E: Compute atom/molecule fix array is accessed out-of-range
-
-Self-explanatory.
-
-E: Variable name for compute atom/molecule does not exist
-
-Self-explanatory.
-
-E: Compute atom/molecule variable is not atom-style variable
-
-Self-explanatory.
-
-E: Molecule count changed in compute atom/molecule
-
-Number of molecules must remain constant over time.
-
-E: Fix used in compute atom/molecule not computed at compatible time
-
-The fix must produce per-atom quantities on timesteps that the compute
-needs them.
-
-*/
diff --git a/src/compute_chunk_atom.cpp b/src/compute_chunk_atom.cpp
new file mode 100644
index 0000000000..a8982ad18a
--- /dev/null
+++ b/src/compute_chunk_atom.cpp
@@ -0,0 +1,1557 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "mpi.h"
+#include "string.h"
+#include "stdlib.h"
+#include "compute_chunk_atom.h"
+#include "atom.h"
+#include "update.h"
+#include "force.h"
+#include "domain.h"
+#include "region.h"
+#include "lattice.h"
+#include "modify.h"
+#include "fix_store.h"
+#include "comm.h"
+#include "group.h"
+#include "input.h"
+#include "variable.h"
+#include "memory.h"
+#include "error.h"
+
+#include <map>
+
+using namespace LAMMPS_NS;
+
+enum{BIN1D,BIN2D,BIN3D,TYPE,MOLECULE,COMPUTE,FIX,VARIABLE};
+enum{LOWER,CENTER,UPPER,COORD};
+enum{BOX,LATTICE,REDUCED};
+enum{NODISCARD,MIXED,YESDISCARD};
+enum{ONCE,NFREQ,EVERY};              // used in several files
+enum{LIMITMAX,LIMITEXACT};
+
+#define IDMAX 1024*1024
+#define INVOKED_PERATOM 8
+
+// allocate space for static class variable
+
+ComputeChunkAtom *ComputeChunkAtom::cptr;
+
+/* ---------------------------------------------------------------------- */
+
+ComputeChunkAtom::ComputeChunkAtom(LAMMPS *lmp, int narg, char **arg) :
+  Compute(lmp, narg, arg)
+{
+  if (narg < 4) error->all(FLERR,"Illegal compute chunk/atom command");
+
+  peratom_flag = 1;
+  size_peratom_cols = 0;
+  create_attribute = 1;
+
+  // chunk style and its args
+
+  int iarg;
+
+  binflag = 0;
+  ncoord = 0;
+  cfvid = NULL;
+
+  if (strcmp(arg[3],"bin/1d") == 0) {
+    binflag = 1;
+    which = BIN1D;
+    ncoord = 1;
+    iarg = 4;
+    readdim(narg,arg,iarg,0);
+    iarg += 3;
+  } else if (strcmp(arg[3],"bin/2d") == 0) {
+    binflag = 1;
+    which = BIN2D;
+    ncoord = 2;
+    iarg = 4;
+    readdim(narg,arg,iarg,0);
+    readdim(narg,arg,iarg+3,1);
+    iarg += 6;
+  } else if (strcmp(arg[3],"bin/3d") == 0) {
+    binflag = 1;
+    which = BIN3D;
+    ncoord = 3;
+    iarg = 4;
+    readdim(narg,arg,iarg,0);
+    readdim(narg,arg,iarg+3,1);
+    readdim(narg,arg,iarg+6,2);
+    iarg += 9;
+
+  } else if (strcmp(arg[3],"type") == 0) {
+    which = TYPE;
+    iarg = 4;
+  } else if (strcmp(arg[3],"molecule") == 0) {
+    which = MOLECULE;
+    iarg = 4;
+
+  } else if (strstr(arg[3],"c_") == arg[3] || 
+             strstr(arg[3],"f_") == arg[3] || 
+             strstr(arg[3],"v_") == arg[3]) {
+    if (arg[3][0] == 'c') which = COMPUTE;
+    else if (arg[3][0] == 'f') which = FIX;
+    else if (arg[3][0] == 'v') which = VARIABLE;
+    iarg = 4;
+
+    int n = strlen(arg[3]);
+    char *suffix = new char[n];
+    strcpy(suffix,&arg[3][2]);
+
+    char *ptr = strchr(suffix,'[');
+    if (ptr) {
+      if (suffix[strlen(suffix)-1] != ']')
+        error->all(FLERR,"Illegal fix ave/atom command");
+      argindex = atoi(ptr+1);
+      *ptr = '\0';
+    } else argindex = 0;
+    
+    n = strlen(suffix) + 1;
+    cfvid = new char[n];
+    strcpy(cfvid,suffix);
+    delete [] suffix;
+
+  } else error->all(FLERR,"Illegal compute chunk/atom command");
+
+  // optional args
+
+  regionflag = 0;
+  idregion = NULL;
+  nchunksetflag = 0;
+  nchunkflag = EVERY;
+  limit = 0;
+  limitstyle = LIMITMAX;
+  limitfirst = 0;
+  idsflag = EVERY;
+  compress = 0;
+  int discardsetflag = 0;
+  discard = MIXED;
+  minflag[0] = LOWER;
+  minflag[1] = LOWER;
+  minflag[2] = LOWER;
+  maxflag[0] = UPPER;
+  maxflag[1] = UPPER;
+  maxflag[2] = UPPER;
+  scaleflag = LATTICE;
+
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"region") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal compute chunk/atom command");
+      int iregion = domain->find_region(arg[iarg+1]);
+      if (iregion == -1)
+        error->all(FLERR,"Region ID for compute chunk/atom does not exist");
+      int n = strlen(arg[iarg+1]) + 1;
+      idregion = new char[n];
+      strcpy(idregion,arg[iarg+1]);
+      regionflag = 1;
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"nchunk") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal compute chunk/atom command");
+      if (strcmp(arg[iarg+1],"once") == 0) nchunkflag = ONCE;
+      else if (strcmp(arg[iarg+1],"every") == 0) nchunkflag = EVERY;
+      else error->all(FLERR,"Illegal compute chunk/atom command");
+      nchunksetflag = 1;
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"limit") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal compute chunk/atom command");
+      limit = force->inumeric(FLERR,arg[iarg+1]);
+      if (limit < 0) error->all(FLERR,"Illegal compute chunk/atom command");
+      if (limit && !compress) limitfirst = 1;
+      iarg += 2;
+      if (limit) {
+        if (iarg+1 > narg) 
+          error->all(FLERR,"Illegal compute chunk/atom command");
+        if (strcmp(arg[iarg+1],"max") == 0) limitstyle = LIMITMAX;
+        else if (strcmp(arg[iarg+1],"exact") == 0) limitstyle = LIMITEXACT;
+        else error->all(FLERR,"Illegal compute chunk/atom command");
+        iarg++;
+      }
+    } else if (strcmp(arg[iarg],"ids") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal compute chunk/atom command");
+      if (strcmp(arg[iarg+1],"once") == 0) idsflag = ONCE;
+      else if (strcmp(arg[iarg+1],"nfreq") == 0) idsflag = NFREQ;
+      else if (strcmp(arg[iarg+1],"every") == 0) idsflag = EVERY;
+      else error->all(FLERR,"Illegal compute chunk/atom command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"compress") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal compute chunk/atom command");
+      else if (strcmp(arg[iarg+1],"no") == 0) compress = 0;
+      else if (strcmp(arg[iarg+1],"yes") == 0) compress = 1;
+      else error->all(FLERR,"Illegal compute chunk/atom command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"discard") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal compute chunk/atom command");
+      if (strcmp(arg[iarg+1],"mixed") == 0) discard = MIXED;
+      else if (strcmp(arg[iarg+1],"no") == 0) discard = NODISCARD;
+      else if (strcmp(arg[iarg+1],"yes") == 0) discard = YESDISCARD;
+      else error->all(FLERR,"Illegal compute chunk/atom command");
+      discardsetflag = 1;
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"bound") == 0) {
+      if (iarg+4 > narg) error->all(FLERR,"Illegal compute chunk/atom command");
+      int idim;
+      if (strcmp(arg[iarg+1],"x") == 0) idim = 0;
+      else if (strcmp(arg[iarg+1],"y") == 0) idim = 1;
+      else if (strcmp(arg[iarg+1],"z") == 0) idim = 2;
+      else error->all(FLERR,"Illegal compute chunk/atom command");
+      if (strcmp(arg[iarg+2],"lower") == 0) minflag[idim] = LOWER;
+      else minflag[idim] = COORD;
+      if (minflag[idim] == COORD) 
+        minvalue[idim] = force->numeric(FLERR,arg[iarg+2]);
+      if (strcmp(arg[iarg+3],"upper") == 0) maxflag[idim] = UPPER;
+      else maxflag[idim] = COORD;
+      if (maxflag[idim] == COORD) 
+        maxvalue[idim] = force->numeric(FLERR,arg[iarg+3]);
+      else error->all(FLERR,"Illegal compute chunk/atom command");
+      iarg += 4;
+    } else if (strcmp(arg[iarg],"units") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal compute chunk/atom command");
+      if (strcmp(arg[iarg+1],"box") == 0) scaleflag = BOX;
+      else if (strcmp(arg[iarg+1],"lattice") == 0) scaleflag = LATTICE;
+      else if (strcmp(arg[iarg+1],"reduced") == 0) scaleflag = REDUCED;
+      else error->all(FLERR,"Illegal compute chunk/atom command");
+      iarg += 2;
+    } else error->all(FLERR,"Illegal compute chunk/atom command");
+  }
+
+  // set nchunkflag and discard to default values if not explicitly set
+  // for binning style, also check in init() if simulation box is static,
+  //   which sets nchunkflag = ONCE
+
+  if (!nchunksetflag) {
+    if (binflag) {
+      if (scaleflag == REDUCED) nchunkflag = ONCE;
+      else nchunkflag = EVERY;
+    }
+    if (which == TYPE) nchunkflag = ONCE;
+    if (which == MOLECULE) {
+      if (regionflag) nchunkflag = EVERY;
+      else nchunkflag = ONCE;
+    }
+    if (compress) nchunkflag = EVERY;
+  }
+
+  if (!discardsetflag) {
+    if (binflag) discard = MIXED;
+    else discard = YESDISCARD;
+  }
+
+  // error checks
+
+  if (which == MOLECULE && !atom->molecule_flag) 
+    error->all(FLERR,"Compute chunk/atom molecule for non-molecular system");
+
+  if (!binflag && discard == MIXED)
+    error->all(FLERR,"Compute chunk/atom without bins "
+               "cannot use discard mixed");
+  if (which == BIN1D && delta[0] <= 0.0) 
+    error->all(FLERR,"Illegal compute chunk/atom command");
+  if (which == BIN2D && (delta[0] <= 0.0 || delta[1] <= 0.0))
+    error->all(FLERR,"Illegal compute chunk/atom command");
+  if (which == BIN3D && 
+      (delta[0] <= 0.0 || delta[1] <= 0.0 || delta[2] <= 0.0))
+      error->all(FLERR,"Illegal compute chunk/atom command");
+
+  if (which == COMPUTE) {
+    int icompute = modify->find_compute(cfvid);
+    if (icompute < 0)
+      error->all(FLERR,"Compute ID for compute chunk/atom does not exist");
+    if (modify->compute[icompute]->peratom_flag == 0)
+      error->all(FLERR,
+                 "Compute chunk/atom compute does not calculate "
+                 "per-atom values");
+    if (argindex == 0 &&
+        modify->compute[icompute]->size_peratom_cols != 0)
+      error->all(FLERR,"Compute chunk/atom compute does not "
+                 "calculate a per-atom vector");
+    if (argindex && modify->compute[icompute]->size_peratom_cols == 0)
+      error->all(FLERR,"Compute chunk/atom compute does not "
+                 "calculate a per-atom array");
+    if (argindex &&
+        argindex > modify->compute[icompute]->size_peratom_cols)
+      error->all(FLERR,"Compute chunk/atom compute array is "
+                 "accessed out-of-range");
+  }
+
+  if (which == FIX) {
+    int ifix = modify->find_fix(cfvid);
+    if (ifix < 0)
+      error->all(FLERR,"Fix ID for compute chunk/atom does not exist");
+    if (modify->fix[ifix]->peratom_flag == 0)
+      error->all(FLERR,"Compute chunk/atom fix does not calculate "
+                 "per-atom values");
+    if (argindex == 0 && modify->fix[ifix]->size_peratom_cols != 0)
+      error->all(FLERR,
+                 "Compute chunk/atom fix does not calculate a per-atom vector");
+    if (argindex && modify->fix[ifix]->size_peratom_cols == 0)
+      error->all(FLERR,
+                 "Compute chunk/atom fix does not calculate a per-atom array");
+    if (argindex && argindex > modify->fix[ifix]->size_peratom_cols)
+      error->all(FLERR,"Compute chunk/atom fix array is accessed out-of-range");
+  }
+
+  if (which == VARIABLE) {
+    int ivariable = input->variable->find(cfvid);
+    if (ivariable < 0)
+      error->all(FLERR,"Variable name for compute chunk/atom does not exist");
+    if (input->variable->atomstyle(ivariable) == 0)
+      error->all(FLERR,"Compute chunk/atom variable is not "
+                 "atom-style variable");
+  }
+
+  // setup scaling
+
+  if (binflag) {
+    if (domain->triclinic == 1 && scaleflag != REDUCED)
+      error->all(FLERR,"Compute chunk/atom for triclinic boxes "
+                 "requires units reduced");
+  }
+
+  if (scaleflag == LATTICE) {
+    xscale = domain->lattice->xlattice;
+    yscale = domain->lattice->ylattice;
+    zscale = domain->lattice->zlattice;
+  } else xscale = yscale = zscale = 1.0;
+
+  // apply scaling factors
+
+  if (binflag) {
+    double scale;
+    if (which == BIN1D) ndim = 1;
+    if (which == BIN2D) ndim = 2;
+    if (which == BIN3D) ndim = 3;
+    for (int idim = 0; idim < ndim; idim++) {
+      if (dim[idim] == 0) scale = xscale;
+      else if (dim[idim] == 1) scale = yscale;
+      else if (dim[idim] == 2) scale = zscale;
+      delta[idim] *= scale;
+      invdelta[idim] = 1.0/delta[idim];
+      if (originflag[idim] == COORD) origin[idim] *= scale;
+      if (minflag[idim] == COORD) minvalue[idim] *= scale;
+      if (maxflag[idim] == COORD) maxvalue[idim] *= scale;
+    }
+  }
+
+  // initialize chunk vector and per-chunk info
+
+  nmax = 0;
+  chunk = NULL;
+  nmaxint = 0;
+  ichunk = NULL;
+  exclude = NULL;
+
+  nchunk = 0;
+  chunk_volume_scalar = 1.0;
+  chunk_volume_vec = NULL;
+  coord = NULL;
+  chunkID = NULL;
+
+  // computeflag = 1 if this compute might invoke another compute
+  // during assign_chunk_ids()
+
+  if (which == COMPUTE || which == FIX || which == VARIABLE) computeflag = 1;
+  else computeflag = 0;
+
+  // other initializations
+
+  invoked_setup = -1;
+  invoked_ichunk = -1;
+
+  id_fix = NULL;
+  fixstore = NULL;
+
+  if (compress) hash = new std::map<int,int>();
+  else hash = NULL;
+
+  maxvar = 0;
+  varatom = NULL;
+
+  lockcount = 0;
+  lockfix = NULL;
+
+  if (which == MOLECULE) molcheck = 1;
+  else molcheck = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeChunkAtom::~ComputeChunkAtom()
+{
+  // check nfix in case all fixes have already been deleted
+
+  if (modify->nfix) modify->delete_fix(id_fix);
+  delete [] id_fix;
+
+  memory->destroy(chunk);
+  memory->destroy(ichunk);
+  memory->destroy(exclude);
+  memory->destroy(chunk_volume_vec);
+  memory->destroy(coord);
+  memory->destroy(chunkID);
+
+  delete [] idregion;
+  delete [] cfvid;
+  delete hash;
+
+  memory->destroy(varatom);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeChunkAtom::init()
+{
+  // set and check validity of region
+
+  if (regionflag) {
+    int iregion = domain->find_region(idregion);
+    if (iregion == -1)
+      error->all(FLERR,"Region ID for compute chunk/atom does not exist");
+    region = domain->regions[iregion];
+  }
+
+  // set compute,fix,variable
+
+  if (which == COMPUTE) {
+    int icompute = modify->find_compute(cfvid);
+    if (icompute < 0)
+      error->all(FLERR,"Compute ID for compute chunk/atom does not exist");
+    cchunk = modify->compute[icompute];
+  } else if (which == FIX) {
+    int ifix = modify->find_fix(cfvid);
+    if (ifix < 0)
+      error->all(FLERR,"Fix ID for compute chunk/atom does not exist");
+    fchunk = modify->fix[ifix];
+  } else if (which == VARIABLE) {
+    int ivariable = input->variable->find(cfvid);
+    if (ivariable < 0)
+      error->all(FLERR,"Variable name for compute chunk/atom does not exist");
+    vchunk = ivariable;
+  }
+
+  // for style MOLECULE, check that no mol IDs exceed MAXSMALLINT
+  // don't worry about group or optional region
+
+  if (which == MOLECULE) {
+    tagint *molecule = atom->molecule;
+    int nlocal = atom->nlocal;
+    tagint maxone = -1;
+    for (int i = 0; i < nlocal; i++)
+      if (molecule[i] > maxone) maxone = molecule[i];
+    tagint maxall;
+    MPI_Allreduce(&maxone,&maxall,1,MPI_LMP_TAGINT,MPI_MAX,world);
+    if (maxall > MAXSMALLINT) 
+      error->all(FLERR,"Molecule IDs too large for compute chunk/atom");
+  }
+
+  // for binning, if nchunkflag not already set, set it to ONCE or EVERY
+  // depends on whether simulation box size is static or dynamic
+  // reset invoked_setup if this is not first run and box just became static
+
+  if (binflag && !nchunksetflag && !compress && scaleflag != REDUCED) {
+    if (domain->box_change_size == 0) {
+      if (nchunkflag == EVERY && invoked_setup >= 0) invoked_setup = -1;
+      nchunkflag = ONCE;
+    } else nchunkflag = EVERY;
+  }
+
+  // require nchunkflag = ONCE if idsflag = ONCE
+  // b/c nchunk cannot change if chunk IDs are frozen
+  // can't check until now since nchunkflag may have been adjusted in init()
+
+  if (idsflag == ONCE && nchunkflag != ONCE)
+    error->all(FLERR,"Compute chunk/atom ids once but nchunk is not once");
+
+  // create/destroy fix STORE for persistent chunk IDs as needed
+  // need to wait until init() so that fix ave/chunk command(s) are in place
+  // they increment lockcount if they lock this compute
+  // fixstore ID = compute-ID + COMPUTE_STORE, fix group = compute group
+  // fixstore initializes all values to 0.0
+
+  if (lockcount && !fixstore) {
+    int n = strlen(id) + strlen("_COMPUTE_STORE") + 1;
+    id_fix = new char[n];
+    strcpy(id_fix,id);
+    strcat(id_fix,"_COMPUTE_STORE");
+  
+    char **newarg = new char*[5];
+    newarg[0] = id_fix;
+    newarg[1] = group->names[igroup];
+    newarg[2] = (char *) "STORE";
+    newarg[3] = (char *) "1";
+    newarg[4] = (char *) "1";
+    modify->add_fix(5,newarg);
+    fixstore = (FixStore *) modify->fix[modify->nfix-1];
+    delete [] newarg;
+  }
+
+  if (!lockcount && fixstore) {
+    delete fixstore;
+    fixstore = NULL;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   invoke setup_chunks and/or compute_ichunk if only done ONCE
+   so that nchunks or chunk IDs are assigned when this compute was specified
+     as opposed to first times compute_peratom() or compute_ichunk() is called
+------------------------------------------------------------------------- */
+
+void ComputeChunkAtom::setup()
+{
+  if (nchunkflag == ONCE) setup_chunks();
+  if (idsflag == ONCE) compute_ichunk();
+}
+
+/* ----------------------------------------------------------------------
+   only called by classes that use per-atom computes in standard way
+     dump, variable, thermo output, other computes, etc
+   not called by fix ave/chunk or compute chunk commands
+     they invoke setup_chunks() and compute_ichunk() directly
+------------------------------------------------------------------------- */
+
+void ComputeChunkAtom::compute_peratom()
+{
+  invoked_peratom = update->ntimestep;
+
+  // grow floating point chunk vector if necessary
+
+  if (atom->nlocal > nmax) {
+    memory->destroy(chunk);
+    nmax = atom->nmax;
+    memory->create(chunk,nmax,"chunk/atom:chunk");
+    vector_atom = chunk;
+  }
+  
+  setup_chunks();
+  compute_ichunk();
+
+  // copy integer indices into floating-point chunk vector
+
+  int nlocal = atom->nlocal;
+  for (int i = 0; i < nlocal; i++) chunk[i] = ichunk[i];
+}
+
+/* ----------------------------------------------------------------------
+   set lock, so that nchunk will not change from startstep to stopstep
+   called by fix ave/chunk for duration of its Nfreq epoch
+   OK if called by multiple fix ave/chunk commands
+     error if all callers do not have same duration
+     last caller holds the lock, so it can also unlock
+   lockstop can be positive for final step of finite-size time window
+   or can be -1 for infinite-size time window
+------------------------------------------------------------------------- */
+
+void ComputeChunkAtom::lock(Fix *fixptr, bigint startstep, bigint stopstep)
+{
+  if (lockfix == NULL) {
+    lockfix = fixptr;
+    lockstart = startstep;
+    lockstop = stopstep;
+    return;
+  }
+
+  if (startstep != lockstart || stopstep != lockstop)
+    error->all(FLERR,"Two fix ave/chunk commands using "
+               "same compute chunk/atom command in incompatible ways");
+
+  // set lock to last calling Fix, since it will be last to unlock()
+
+  lockfix = fixptr;
+}
+
+/* ----------------------------------------------------------------------
+   unset lock
+   can only be done by fix ave/chunk command that holds the lock
+------------------------------------------------------------------------- */
+
+void ComputeChunkAtom::unlock(Fix *fixptr)
+{
+  if (fixptr != lockfix) return;
+  lockfix = NULL;
+}
+
+/* ----------------------------------------------------------------------
+   assign chunk IDs from 1 to Nchunk to every atom, or 0 if not in chunk
+------------------------------------------------------------------------- */
+
+void ComputeChunkAtom::compute_ichunk()
+{
+  int i;
+
+  // skip if already done on this step
+
+  if (invoked_ichunk == update->ntimestep) return;
+
+  // if old IDs persist via storage in fixstore, then just retrieve them
+  // yes if idsflag = ONCE, and already done once
+  //   or if idsflag = NFREQ and lock is in place and are on later timestep
+  // else proceed to recalculate per-atom chunk assignments
+
+  int restore = 0;
+  if (idsflag == ONCE && invoked_ichunk >= 0) restore = 1;
+  if (idsflag == NFREQ && lockfix && update->ntimestep > lockstart) restore = 1;
+
+  if (restore) {
+    invoked_ichunk = update->ntimestep;
+    double *vstore = fixstore->vstore;
+    int nlocal = atom->nlocal;
+    for (i = 0; i < nlocal; i++) ichunk[i] = static_cast<int> (vstore[i]);
+    return;
+  }
+
+  invoked_ichunk = update->ntimestep;
+
+  // assign chunk IDs to atoms
+  // will exclude atoms not in group or in optional region
+  // already invoked if this is same timestep as last setup_chunks()
+
+  if (update->ntimestep > invoked_setup) assign_chunk_ids();
+
+  // compress chunk IDs via hash of the original uncompressed IDs
+  // also apply discard rule except for binning styles which already did
+
+  int nlocal = atom->nlocal;
+
+  if (compress) {
+    if (binflag) {
+      for (i = 0; i < nlocal; i++) {
+        if (exclude[i]) continue;
+        int old = ichunk[i];
+        if (hash->find(ichunk[i]) == hash->end()) exclude[i] = 1;
+        else ichunk[i] = hash->find(ichunk[i])->second;
+      }
+    } else if (discard == NODISCARD) {
+      for (i = 0; i < nlocal; i++) {
+        if (exclude[i]) continue;
+        if (hash->find(ichunk[i]) == hash->end()) ichunk[i] = nchunk;
+        else ichunk[i] = hash->find(ichunk[i])->second;
+      }
+    } else {
+      for (i = 0; i < nlocal; i++) {
+        if (exclude[i]) continue;
+        if (hash->find(ichunk[i]) == hash->end()) exclude[i] = 1;
+        else ichunk[i] = hash->find(ichunk[i])->second;
+      }
+    }
+
+  // else if no compression apply discard rule by itself
+
+  } else {
+    if (discard == NODISCARD) {
+      for (i = 0; i < nlocal; i++) {
+        if (exclude[i]) continue;
+        if (ichunk[i] < 1 || ichunk[i] > nchunk) ichunk[i] = nchunk;;
+      }
+    } else {
+      for (i = 0; i < nlocal; i++) {
+        if (exclude[i]) continue;
+        if (ichunk[i] < 1 || ichunk[i] > nchunk) exclude[i] = 1;
+      }
+    }
+  }
+
+  // set ichunk = 0 for excluded atoms
+  // this should set any ichunk values which have not yet been set
+
+  for (i = 0; i < nlocal; i++)
+    if (exclude[i]) ichunk[i] = 0;
+
+  // if newly calculated IDs need to persist, store them in fixstore
+  // yes if idsflag = ONCE or idsflag = NFREQ and lock is in place
+
+  int save = 0;
+  if (idsflag == ONCE || (idsflag == NFREQ && lockfix)) { 
+    double *vstore = fixstore->vstore;
+    int nlocal = atom->nlocal;
+    for (int i = 0; i < nlocal; i++) vstore[i] = ichunk[i];
+  }
+
+  // one-time check if which = MOLECULE and 
+  // any chunks do not contain all atoms in the molecule
+
+  if (molcheck) {
+    check_molecules();
+    molcheck = 0;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   setup chunks
+   return nchunk = # of chunks
+     all atoms will be assigned a chunk ID from 1 to Nchunk, or 0
+   also setup any internal state needed to quickly assign atoms to chunks
+   called from compute_peratom() and also directly from
+     fix ave/chunk and compute chunk commands
+------------------------------------------------------------------------- */
+
+int ComputeChunkAtom::setup_chunks()
+{
+  // check if setup needs to be done
+  // no if lock is in place
+  // no if already done on this timestep
+  // no if nchunkflag = ONCE, and already done once
+  // otherwise yes
+  // even if no, check if need to re-compute bin volumes
+  //   so that fix ave/chunk can do proper density normalization
+
+  int flag = 0;
+  if (lockfix) flag = 1;
+  if (invoked_setup == update->ntimestep) flag = 1;
+  if (nchunkflag == ONCE && invoked_setup >= 0) flag = 1;
+
+  if (flag) {
+    if (binflag && scaleflag == REDUCED && domain->box_change_size)
+      bin_volumes();
+    return nchunk;
+  }
+
+  invoked_setup = update->ntimestep;
+
+  // assign chunk IDs to atoms
+  // will exclude atoms not in group or in optional region
+  // for binning styles, need to setup bins and their volume first
+  // IDs are needed to scan for max ID and for compress()
+
+  if (binflag) {
+    nchunk = setup_bins();
+    bin_volumes();
+  }
+  assign_chunk_ids();
+
+  // set nchunk for chunk styles other than binning
+  // for styles other than TYPE, scan for max ID
+
+  if (which == TYPE) nchunk = atom->ntypes;
+  else if (!binflag) {
+    
+    int nlocal = atom->nlocal;
+    int hi = -1;
+    for (int i = 0; i < nlocal; i++) {
+      if (exclude[i]) continue;
+      if (ichunk[i] > hi) hi = ichunk[i];
+    }
+      
+    MPI_Allreduce(&hi,&nchunk,1,MPI_INT,MPI_MAX,world);
+    if (nchunk <= 0) nchunk = 1;
+  }
+
+  // apply limit setting as well as compression of chunks with no atoms
+  // if limit is set, there are 3 cases:
+  //   no compression, limit specified before compression, or vice versa
+
+  if (limit && !binflag) {
+    if (!compress) {
+      if (limitstyle == LIMITMAX) nchunk = MIN(nchunk,limit);
+      else if (limitstyle == LIMITEXACT) nchunk = limit;
+    } else if (limitfirst) {
+      nchunk = MIN(nchunk,limit);
+    }
+  }
+
+  if (compress) compress_chunk_ids();
+
+  if (limit && !binflag && compress) {
+    if (limitstyle == LIMITMAX) nchunk = MIN(nchunk,limit);
+    else if (limitstyle == LIMITEXACT) nchunk = limit;
+  }
+
+  return nchunk;
+}
+
+/* ----------------------------------------------------------------------
+   assign chunk IDs for all atoms, via ichunk vector
+   except excluded atoms, their chunk IDs are set to 0 later
+   also set exclude vector to 0/1 for all atoms
+     excluded atoms are those not in group or in optional region
+   called from compute_ichunk() and setup_chunks()
+------------------------------------------------------------------------- */
+
+void ComputeChunkAtom::assign_chunk_ids()
+{
+  int i;
+
+  // grow integer chunk index vector if necessary
+
+  if (atom->nlocal > nmaxint) {
+    memory->destroy(ichunk);
+    memory->destroy(exclude);
+    nmaxint = atom->nmax;
+    memory->create(ichunk,nmaxint,"chunk/atom:ichunk");
+    memory->create(exclude,nmaxint,"chunk/atom:exclude");
+  }
+
+  // update region if necessary
+
+  if (regionflag) region->prematch();
+
+  // exclude = 1 if atom is not assigned to a chunk
+  // exclude atoms not in group or not in optional region
+
+  double **x = atom->x;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+
+  if (regionflag) {
+    for (i = 0; i < nlocal; i++) {
+      if (mask[i] & groupbit && 
+          region->match(x[i][0],x[i][1],x[i][2])) exclude[i] = 0;
+      else exclude[i] = 1;
+    }
+  } else {
+    for (i = 0; i < nlocal; i++) {
+      if (mask[i] & groupbit) exclude[i] = 0;
+      else exclude[i] = 1;
+    }
+  }
+
+  // set ichunk to style value for included atoms
+  // binning styles apply discard rule, others do not yet
+
+  if (binflag) {
+    if (which == BIN1D) atom2bin1d();
+    else if (which == BIN2D) atom2bin2d();
+    else if (which == BIN3D) atom2bin3d();
+
+  } else if (which == TYPE) {
+    int *type = atom->type;
+    for (i = 0; i < nlocal; i++) {
+      if (exclude[i]) continue;
+      ichunk[i] = type[i];
+    }
+
+  } else if (which == MOLECULE) {
+    tagint *molecule = atom->molecule;
+    for (i = 0; i < nlocal; i++) {
+      if (exclude[i]) continue;
+      ichunk[i] = static_cast<int> (molecule[i]);
+    }
+
+  } else if (which == COMPUTE) {
+    if (!(cchunk->invoked_flag & INVOKED_PERATOM)) {
+      cchunk->compute_peratom();
+      cchunk->invoked_flag |= INVOKED_PERATOM;
+    }
+
+    if (argindex == 0) {
+      double *vec = cchunk->vector_atom;
+      for (i = 0; i < nlocal; i++) {
+        if (exclude[i]) continue;
+        ichunk[i] = static_cast<int> (vec[i]);
+      }
+    } else {
+      double **array = cchunk->array_atom;
+      int argm1 = argindex - 1;
+      for (i = 0; i < nlocal; i++) {
+        if (exclude[i]) continue;
+        ichunk[i] = static_cast<int> (array[i][argm1]);
+      }
+    }
+
+  } else if (which == FIX) {
+    if (update->ntimestep % fchunk->peratom_freq)
+      error->all(FLERR,"Fix used in compute chunk/atom not "
+                 "computed at compatible time");
+
+    if (argindex == 0) {
+      double *vec = fchunk->vector_atom;
+      int n = nlocal;
+      for (i = 0; i < nlocal; i++) {
+        if (exclude[i]) continue;
+        ichunk[i] = static_cast<int> (vec[i]);
+      }
+    } else {
+      double **array = fchunk->array_atom;
+      int argm1 = argindex - 1;
+      for (i = 0; i < nlocal; i++) {
+        if (exclude[i]) continue;
+        ichunk[i] = static_cast<int> (array[i][argm1]);
+      }
+    }
+
+  } else if (which == VARIABLE) {
+    if (nlocal > maxvar) {
+      maxvar = atom->nmax;
+      memory->destroy(varatom);
+      memory->create(varatom,maxvar,"chunk/atom:varatom");
+    }
+
+    input->variable->compute_atom(vchunk,igroup,varatom,1,0);
+    for (i = 0; i < nlocal; i++) {
+      if (exclude[i]) continue;
+      ichunk[i] = static_cast<int> (varatom[i]);
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   compress chunk IDs currently assigned to atoms across all processors
+     by removing those with no atoms assigned
+   current assignment excludes atoms not in group or in optional region
+   current Nchunk = max ID
+   operation:
+     use hash to store list of populated IDs that I own
+     add new IDs to populated lists communicated from all other procs
+     final hash has global list of populated ideas
+   reset Nchunk = length of global list
+   called by setup_chunks() when setting Nchunk
+   remapping of chunk IDs to smaller Nchunk occurs later in compute_ichunk()
+------------------------------------------------------------------------- */
+
+void ComputeChunkAtom::compress_chunk_ids()
+{
+  hash->clear();
+
+  // put my IDs into hash
+
+  int nlocal = atom->nlocal;
+  for (int i = 0; i < nlocal; i++) {
+    if (exclude[i]) continue;
+    if (hash->find(ichunk[i]) == hash->end()) (*hash)[ichunk[i]] = 0;
+  }
+
+  // n = # of my populated IDs
+  // nall = n summed across all procs
+
+  int n = hash->size();
+  bigint nbone = n;
+  bigint nball;
+  MPI_Allreduce(&nbone,&nball,1,MPI_LMP_BIGINT,MPI_SUM,world);
+                            
+  // create my list of populated IDs
+
+  int *list = NULL;
+  memory->create(list,n,"chunk/atom:list");
+
+  n = 0;
+  std::map<tagint,int>::iterator pos;
+  for (pos = hash->begin(); pos != hash->end(); ++pos)
+    list[n++] = pos->first;
+
+  // if nall < 1M, just allgather all ID lists on every proc
+  // else perform ring comm
+  // add IDs from all procs to my hash
+
+  if (nball <= IDMAX) {
+
+    // setup for allgatherv
+
+    int nprocs = comm->nprocs;
+    int nall = nball;
+    int *recvcounts,*displs,*listall;
+    memory->create(recvcounts,nprocs,"chunk/atom:recvcounts");
+    memory->create(displs,nprocs,"chunk/atom:displs");
+    memory->create(listall,nall,"chunk/atom:listall");
+
+    MPI_Allgather(&n,1,MPI_INT,recvcounts,1,MPI_INT,world);
+
+    displs[0] = 0;
+    for (int iproc = 1; iproc < nprocs; iproc++)
+      displs[iproc] = displs[iproc-1] + recvcounts[iproc-1];
+    
+    // allgatherv acquires list of populated IDs from all procs
+    
+    MPI_Allgatherv(list,n,MPI_INT,listall,recvcounts,displs,MPI_INT,world);
+
+    // add all unique IDs in listall to my hash
+
+    for (int i = 0; i < nall; i++)
+      if (hash->find(listall[i]) == hash->end()) (*hash)[listall[i]] = 0;
+
+    // clean up
+
+    memory->destroy(recvcounts);
+    memory->destroy(displs);
+    memory->destroy(listall);
+
+  } else {
+    cptr = this;
+    comm->ring(n,sizeof(int),list,1,idring,NULL,0);
+  }
+
+  memory->destroy(list);
+
+  // nchunk = length of hash containing populated IDs from all procs
+
+  nchunk = hash->size();
+
+  // reset hash value of each original chunk ID to ordered index
+  //   ordered index = new compressed chunk ID (1 to Nchunk)
+  //   leverages fact that map stores keys in ascending order
+  // also allocate and set chunkID = list of original chunk IDs
+  //   used by fix ave/chunk and compute property/chunk
+
+  memory->destroy(chunkID);
+  memory->create(chunkID,nchunk,"chunk/atom:chunkID");
+
+  n = 0;
+  for (pos = hash->begin(); pos != hash->end(); ++pos) {
+    chunkID[n] = pos->first;
+    (*hash)[pos->first] = ++n;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   callback from comm->ring()
+   cbuf = list of N chunk IDs from another proc
+   loop over the list, add each to my hash
+   hash ends up storing all unique IDs across all procs
+------------------------------------------------------------------------- */
+
+void ComputeChunkAtom::idring(int n, char *cbuf)
+{
+  tagint *list = (tagint *) cbuf;
+  std::map<int,int> *hash = cptr->hash;
+  for (int i = 0; i < n; i++) (*hash)[list[i]] = 0;
+}
+
+/* ----------------------------------------------------------------------
+   one-time check for which = MOLECULE to check
+     if each chunk contains all atoms in the molecule
+   issue warning if not
+   note that this check is without regard to discard rule
+   if discard == NODISCARD, there is no easy way to check that all
+     atoms in an out-of-bounds molecule were added to a chunk,
+     some could have been excluded by group or region, others not
+------------------------------------------------------------------------- */
+
+void ComputeChunkAtom::check_molecules()
+{
+  int *molecule = atom->molecule;
+  int nlocal = atom->nlocal;
+
+  int flag = 0;
+
+  if (!compress) {
+    for (int i = 0; i < nlocal; i++) {
+      if (molecule[i] > 0 && molecule[i] <= nchunk && 
+          ichunk[i] == 0) flag = 1;
+    }
+  } else {
+    int molid;
+    for (int i = 0; i < nlocal; i++) {
+      molid = static_cast<int> (molecule[i]);
+      if (hash->find(molid) != hash->end() && ichunk[i] == 0) flag = 1;
+    }
+  }
+  
+  int flagall;
+  MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world);
+  if (flagall && comm->me == 0)
+    error->warning(FLERR,
+                   "One or more chunks do not contain all atoms in molecule");
+}
+
+/* ----------------------------------------------------------------------
+   setup spatial bins and their extent and coordinates
+   return nbins = # of bins, will become # of chunks
+   called from setup_chunks()
+------------------------------------------------------------------------- */
+
+int ComputeChunkAtom::setup_bins()
+{
+  int i,j,k,m,n,idim;
+  double lo,hi,coord1,coord2;
+
+  // lo = bin boundary immediately below boxlo or minvalue
+  // hi = bin boundary immediately above boxhi or maxvalue
+  // allocate and initialize arrays based on new bin count
+
+  double binlo[3],binhi[3];
+  double *prd;
+  if (scaleflag == REDUCED) {
+    binlo[0] = domain->boxlo_lamda[0];
+    binlo[1] = domain->boxlo_lamda[1];
+    binlo[2] = domain->boxlo_lamda[2];
+    binhi[0] = domain->boxhi_lamda[0];
+    binhi[1] = domain->boxhi_lamda[1];
+    binhi[2] = domain->boxhi_lamda[2];
+    prd = domain->prd_lamda;
+  } else {
+    binlo[0] = domain->boxlo[0];
+    binlo[1] = domain->boxlo[1];
+    binlo[2] = domain->boxlo[2];
+    binhi[0] = domain->boxhi[0];
+    binhi[1] = domain->boxhi[1];
+    binhi[2] = domain->boxhi[2];
+    prd = domain->prd;
+  }
+
+  if (minflag[0] == COORD) binlo[0] = minvalue[0];
+  if (minflag[1] == COORD) binlo[1] = minvalue[1];
+  if (minflag[2] == COORD) binlo[2] = minvalue[2];
+  if (maxflag[0] == COORD) binhi[0] = maxvalue[0];
+  if (maxflag[1] == COORD) binhi[1] = maxvalue[1];
+  if (maxflag[2] == COORD) binhi[2] = maxvalue[2];
+
+  int nbins = 1;
+
+  for (m = 0; m < ndim; m++) {
+    idim = dim[m];
+    if (originflag[m] == LOWER) origin[m] = binlo[idim];
+    else if (originflag[m] == UPPER) origin[m] = binhi[idim];
+    else if (originflag[m] == CENTER)
+      origin[m] = 0.5 * (binlo[idim] + binhi[idim]);
+
+    if (origin[m] < binlo[idim]) {
+      n = static_cast<int> ((binlo[idim] - origin[m]) * invdelta[m]);
+      lo = origin[m] + n*delta[m];
+    } else {
+      n = static_cast<int> ((origin[m] - binlo[idim]) * invdelta[m]);
+      lo = origin[m] - n*delta[m];
+      if (lo > binlo[idim]) lo -= delta[m];
+    }
+    if (origin[m] < binhi[idim]) {
+      n = static_cast<int> ((binhi[idim] - origin[m]) * invdelta[m]);
+      hi = origin[m] + n*delta[m];
+      if (hi < binhi[idim]) hi += delta[m];
+    } else {
+      n = static_cast<int> ((origin[m] - binhi[idim]) * invdelta[m]);
+      hi = origin[m] - n*delta[m];
+    }
+
+    if (lo > hi) error->all(FLERR,"Invalid bin bounds in fix ave/spatial");
+
+    offset[m] = lo;
+    nlayers[m] = static_cast<int> ((hi-lo) * invdelta[m] + 0.5);
+    nbins *= nlayers[m];
+    chunk_volume_scalar *= delta[m]/prd[idim];
+  }
+
+  // allocate and set bin coordinates
+
+  memory->destroy(coord);
+  memory->create(coord,nbins,ndim,"chunk/atom:coord");
+
+  if (ndim == 1) {
+    for (i = 0; i < nlayers[0]; i++)
+      coord[i][0] = offset[0] + (i+0.5)*delta[0];
+  } else if (ndim == 2) {
+    m = 0;
+    for (i = 0; i < nlayers[0]; i++) {
+      coord1 = offset[0] + (i+0.5)*delta[0];
+      for (j = 0; j < nlayers[1]; j++) {
+        coord[m][0] = coord1;
+        coord[m][1] = offset[1] + (j+0.5)*delta[1];
+        m++;
+      }
+    }
+  } else if (ndim == 3) {
+    m = 0;
+    for (i = 0; i < nlayers[0]; i++) {
+      coord1 = offset[0] + (i+0.5)*delta[0];
+      for (j = 0; j < nlayers[1]; j++) {
+        coord2 = offset[1] + (j+0.5)*delta[1];
+        for (k = 0; k < nlayers[2]; k++) {
+          coord[m][0] = coord1;
+          coord[m][1] = coord2;
+          coord[m][2] = offset[2] + (k+0.5)*delta[2];
+          m++;
+        }
+      }
+    }
+  }
+
+  return nbins;
+}
+
+/* ----------------------------------------------------------------------
+   calculate chunk volumes = bin volumes
+   scalar if all bins have same volume
+   vector if per-bin volumes are different
+------------------------------------------------------------------------- */
+
+void ComputeChunkAtom::bin_volumes()
+{
+  if (which == BIN1D || which == BIN2D || which == BIN3D) {
+    if (domain->dimension == 3)
+      chunk_volume_scalar = domain->xprd * domain->yprd * domain->zprd;
+    else chunk_volume_scalar = domain->xprd * domain->yprd;
+    double *prd;
+    if (scaleflag == REDUCED) prd = domain->prd_lamda;
+    else prd = domain->prd;
+    for (int m = 0; m < ndim; m++)
+      chunk_volume_scalar *= delta[m]/prd[dim[m]];
+
+  } else {
+    memory->destroy(chunk_volume_vec);
+    memory->create(chunk_volume_vec,nchunk,"chunk/atom:chunk_volume_vec");
+    // fill in the vector values
+  }
+}
+
+/* ----------------------------------------------------------------------
+   assign each atom to a 1d spatial bin (layer)
+------------------------------------------------------------------------- */
+
+void ComputeChunkAtom::atom2bin1d()
+{
+  int i,ibin;
+  double *boxlo,*boxhi,*prd;
+  double xremap;
+  double lamda[3];
+
+  double **x = atom->x;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+
+  int idim = dim[0];
+  int nlayer1m1 = nlayers[0] - 1;
+  int periodicity = domain->periodicity[idim];
+
+  if (periodicity) {
+    if (scaleflag == REDUCED) {
+      boxlo = domain->boxlo_lamda;
+      boxhi = domain->boxhi_lamda;
+      prd = domain->prd_lamda;
+    } else {
+      boxlo = domain->boxlo;
+      boxhi = domain->boxhi;
+      prd = domain->prd;
+    }
+  }
+
+  // remap each atom's relevant coord back into box via PBC if necessary
+  // if scaleflag = REDUCED, box coords -> lamda coords
+  // apply discard rule
+
+  if (scaleflag == REDUCED) domain->x2lamda(nlocal);
+
+  for (i = 0; i < nlocal; i++) {
+    if (exclude[i]) continue;
+
+    xremap = x[i][idim];
+    if (periodicity) {
+      if (xremap < boxlo[idim]) xremap += prd[idim];
+      if (xremap >= boxhi[idim]) xremap -= prd[idim];
+    }
+      
+    ibin = static_cast<int> ((xremap - offset[0]) * invdelta[0]);
+    if (xremap < offset[0]) ibin--;
+      
+    if (discard == MIXED) {
+      if (!minflag[idim]) ibin = MAX(ibin,0);
+      else if (ibin < 0) {
+        exclude[i] = 1;
+        continue;
+      }
+      if (!maxflag[idim]) ibin = MIN(ibin,nlayer1m1);
+      else if (ibin > nlayer1m1) {
+        exclude[i] = 1;
+        continue;
+      }
+    } else if (discard == NODISCARD) {
+      ibin = MAX(ibin,0);
+      ibin = MIN(ibin,nlayer1m1);
+    } else if (ibin < 0 || ibin > nlayer1m1) {
+      exclude[i] = 1;
+      continue;
+    }
+      
+    ichunk[i] = ibin+1;
+  }
+
+  if (scaleflag == REDUCED) domain->lamda2x(nlocal);
+}
+
+/* ----------------------------------------------------------------------
+   assign each atom to a 2d spatial bin (pencil)
+------------------------------------------------------------------------- */
+
+void ComputeChunkAtom::atom2bin2d()
+{
+  int i,ibin,i1bin,i2bin;
+  double *boxlo,*boxhi,*prd;
+  double xremap,yremap;
+  double lamda[3];
+
+  double **x = atom->x;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+
+  int idim = dim[0];
+  int jdim = dim[1];
+  int nlayer1m1 = nlayers[0] - 1;
+  int nlayer2m1 = nlayers[1] - 1;
+  int *periodicity = domain->periodicity;
+
+  if (periodicity[idim] || periodicity[jdim]) {
+    if (scaleflag == REDUCED) {
+      boxlo = domain->boxlo_lamda;
+      boxhi = domain->boxhi_lamda;
+      prd = domain->prd_lamda;
+    } else {
+      boxlo = domain->boxlo;
+      boxhi = domain->boxhi;
+      prd = domain->prd;
+    }
+  }
+
+  // remap each atom's relevant coord back into box via PBC if necessary
+  // if scaleflag = REDUCED, box coords -> lamda coords
+  // apply discard rule
+
+  if (scaleflag == REDUCED) domain->x2lamda(nlocal);
+
+  for (i = 0; i < nlocal; i++) {
+    if (exclude[i]) continue;
+
+    xremap = x[i][idim];
+    if (periodicity[idim]) {
+      if (xremap < boxlo[idim]) xremap += prd[idim];
+      if (xremap >= boxhi[idim]) xremap -= prd[idim];
+    }
+      
+    i1bin = static_cast<int> ((xremap - offset[0]) * invdelta[0]);
+    if (xremap < offset[0]) i1bin--;
+      
+    if (discard == MIXED) {
+      if (!minflag[idim]) i1bin = MAX(i1bin,0);
+      else if (i1bin < 0) {
+        exclude[i] = 1;
+        continue;
+      }
+      if (!maxflag[idim]) i1bin = MIN(i1bin,nlayer1m1);
+      else if (i1bin > nlayer1m1) {
+        exclude[i] = 1;
+        continue;
+      }
+    } else if (discard == NODISCARD) {
+      i1bin = MAX(i1bin,0);
+      i1bin = MIN(i1bin,nlayer1m1);
+    } else if (i1bin < 0 || i1bin > nlayer1m1) {
+      exclude[i] = 1;
+      continue;
+    }
+
+    yremap = x[i][jdim];
+    if (periodicity[jdim]) {
+      if (yremap < boxlo[jdim]) yremap += prd[jdim];
+      if (yremap >= boxhi[jdim]) yremap -= prd[jdim];
+    }
+
+    i2bin = static_cast<int> ((yremap - offset[1]) * invdelta[1]);
+    if (yremap < offset[1]) i2bin--;
+
+    if (discard == MIXED) {
+      if (!minflag[jdim]) i2bin = MAX(i2bin,0);
+      else if (i2bin < 0) {
+        exclude[i] = 1;
+        continue;
+      }
+      if (!maxflag[jdim]) i2bin = MIN(i2bin,nlayer2m1);
+      else if (i2bin > nlayer1m1) {
+        exclude[i] = 1;
+        continue;
+      }
+    } else if (discard == NODISCARD) {
+      i2bin = MAX(i2bin,0);
+      i2bin = MIN(i2bin,nlayer2m1);
+    } else if (i2bin < 0 || i2bin > nlayer2m1) {
+      exclude[i] = 1;
+      continue;
+    }
+
+    ibin = i1bin*nlayers[1] + i2bin;
+    ichunk[i] = ibin+1;
+  }
+
+  if (scaleflag == REDUCED) domain->lamda2x(nlocal);
+}
+
+/* ----------------------------------------------------------------------
+   assign each atom to a 3d spatial bin (brick)
+------------------------------------------------------------------------- */
+
+void ComputeChunkAtom::atom2bin3d()
+{
+  int i,ibin,i1bin,i2bin,i3bin;
+  double *boxlo,*boxhi,*prd;
+  double xremap,yremap,zremap;
+  double lamda[3];
+
+  double **x = atom->x;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+
+  int idim = dim[0];
+  int jdim = dim[1];
+  int kdim = dim[2];
+  int nlayer1m1 = nlayers[0] - 1;
+  int nlayer2m1 = nlayers[1] - 1;
+  int nlayer3m1 = nlayers[2] - 1;
+  int *periodicity = domain->periodicity;
+
+  if (periodicity[idim] || periodicity[jdim] || periodicity[kdim]) {
+    if (scaleflag == REDUCED) {
+      boxlo = domain->boxlo_lamda;
+      boxhi = domain->boxhi_lamda;
+      prd = domain->prd_lamda;
+    } else {
+      boxlo = domain->boxlo;
+      boxhi = domain->boxhi;
+      prd = domain->prd;
+    }
+  }
+
+  // remap each atom's relevant coord back into box via PBC if necessary
+  // if scaleflag = REDUCED, box coords -> lamda coords
+  // apply discard rule
+
+  if (scaleflag == REDUCED) domain->x2lamda(nlocal);
+
+  for (i = 0; i < nlocal; i++) {
+    if (exclude[i]) continue;
+
+    xremap = x[i][idim];
+    if (periodicity[idim]) {
+      if (xremap < boxlo[idim]) xremap += prd[idim];
+      if (xremap >= boxhi[idim]) xremap -= prd[idim];
+    }
+
+    i1bin = static_cast<int> ((xremap - offset[0]) * invdelta[0]);
+    if (xremap < offset[0]) i1bin--;
+    
+    if (discard == MIXED) {
+      if (!minflag[idim]) i1bin = MAX(i1bin,0);
+      else if (i1bin < 0) {
+        exclude[i] = 1;
+        continue;
+      }
+      if (!maxflag[idim]) i1bin = MIN(i1bin,nlayer1m1);
+      else if (i1bin > nlayer1m1) {
+        exclude[i] = 1;
+        continue;
+      }
+    } else if (discard == NODISCARD) {
+      i1bin = MAX(i1bin,0);
+      i1bin = MIN(i1bin,nlayer1m1);
+    } else if (i1bin < 0 || i1bin > nlayer1m1) {
+      exclude[i] = 1;
+      continue;
+    }
+    
+    yremap = x[i][jdim];
+    if (periodicity[jdim]) {
+      if (yremap < boxlo[jdim]) yremap += prd[jdim];
+      if (yremap >= boxhi[jdim]) yremap -= prd[jdim];
+    }
+
+    i2bin = static_cast<int> ((yremap - offset[1]) * invdelta[1]);
+    if (yremap < offset[1]) i2bin--;
+
+    if (discard == MIXED) {
+      if (!minflag[jdim]) i2bin = MAX(i2bin,0);
+      else if (i2bin < 0) {
+        exclude[i] = 1;
+        continue;
+      }
+      if (!maxflag[jdim]) i2bin = MIN(i2bin,nlayer2m1);
+      else if (i2bin > nlayer1m1) {
+        exclude[i] = 1;
+        continue;
+      }
+    } else if (discard == NODISCARD) {
+      i2bin = MAX(i2bin,0);
+      i2bin = MIN(i2bin,nlayer2m1);
+    } else if (i2bin < 0 || i2bin > nlayer2m1) {
+      exclude[i] = 1;
+      continue;
+    }
+
+    zremap = x[i][kdim];
+    if (periodicity[kdim]) {
+      if (zremap < boxlo[kdim]) zremap += prd[kdim];
+      if (zremap >= boxhi[kdim]) zremap -= prd[kdim];
+    }
+
+    i3bin = static_cast<int> ((zremap - offset[2]) * invdelta[2]);
+    if (zremap < offset[2]) i3bin--;
+
+    if (discard == MIXED) {
+      if (!minflag[kdim]) i3bin = MAX(i3bin,0);
+      else if (i3bin < 0) {
+        exclude[i] = 1;
+        continue;
+      }
+      if (!maxflag[kdim]) i3bin = MIN(i3bin,nlayer3m1);
+      else if (i3bin > nlayer3m1) {
+        exclude[i] = 1;
+        continue;
+      }
+    } else if (discard == NODISCARD) {
+      i3bin = MAX(i3bin,0);
+      i3bin = MIN(i3bin,nlayer3m1);
+    } else if (i3bin < 0 || i3bin > nlayer3m1) {
+      exclude[i] = 1;
+      continue;
+    }
+    
+    ibin = i1bin*nlayers[1]*nlayers[2] + i2bin*nlayers[2] + i3bin;
+    ichunk[i] = ibin+1;
+  }
+
+  if (scaleflag == REDUCED) domain->lamda2x(nlocal);
+}
+
+/* ----------------------------------------------------------------------
+   process args for one dimension of binning info
+------------------------------------------------------------------------- */
+
+void ComputeChunkAtom::readdim(int narg, char **arg, int iarg, int idim)
+{
+  if (narg < iarg+3) error->all(FLERR,"Illegal compute chunk/atom command");
+  if (strcmp(arg[iarg],"x") == 0) dim[idim] = 0;
+  else if (strcmp(arg[iarg],"y") == 0) dim[idim] = 1;
+  else if (strcmp(arg[iarg],"z") == 0) dim[idim] = 2;
+
+  if (dim[idim] == 2 && domain->dimension == 2)
+    error->all(FLERR,"Cannot use compute chunk/atom bin z for 2d model");
+
+  if (strcmp(arg[iarg+1],"lower") == 0) originflag[idim] = LOWER;
+  else if (strcmp(arg[iarg+1],"center") == 0) originflag[idim] = CENTER;
+  else if (strcmp(arg[iarg+1],"upper") == 0) originflag[idim] = UPPER;
+  else originflag[idim] = COORD;
+  if (originflag[idim] == COORD) 
+    origin[idim] = force->numeric(FLERR,arg[iarg+1]);
+  
+  delta[idim] = force->numeric(FLERR,arg[iarg+2]);
+}
+
+/* ----------------------------------------------------------------------
+   initialize one atom's storage values, called when atom is created
+   just set chunkID to 0 for new atom
+------------------------------------------------------------------------- */
+
+void ComputeChunkAtom::set_arrays(int i)
+{
+  if (!fixstore) return;
+  double *vstore = fixstore->vstore;
+  vstore[i] = 0.0;
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local atom-based arrays and per-chunk arrays
+   note: nchunk is actually 0 until first call
+------------------------------------------------------------------------- */
+
+double ComputeChunkAtom::memory_usage()
+{
+  double bytes = 2*nmaxint * sizeof(int);          // ichunk,exclude
+  bytes += nmax * sizeof(double);                  // chunk
+  bytes += ncoord*nchunk * sizeof(double);         // coord
+  if (compress) bytes += nchunk * sizeof(int);     // chunkID
+  return bytes;
+}
diff --git a/src/compute_chunk_atom.h b/src/compute_chunk_atom.h
new file mode 100644
index 0000000000..8f69735d92
--- /dev/null
+++ b/src/compute_chunk_atom.h
@@ -0,0 +1,125 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+
+ComputeStyle(chunk/atom,ComputeChunkAtom)
+
+#else
+
+#ifndef LMP_COMPUTE_CHUNK_ATOM_H
+#define LMP_COMPUTE_CHUNK_ATOM_H
+
+#include "compute.h"
+#include <map>
+
+namespace LAMMPS_NS {
+
+class ComputeChunkAtom : public Compute {
+ public:
+  int nchunk,ncoord,compress,idsflag,lockcount;
+  int computeflag;    // 1 if this compute invokes other computes
+  double chunk_volume_scalar;
+  double *chunk_volume_vec;
+  double **coord;
+  int *ichunk,*chunkID;
+
+  ComputeChunkAtom(class LAMMPS *, int, char **);
+  ~ComputeChunkAtom();
+  void init();
+  void setup();
+  void compute_peratom();
+  void set_arrays(int);
+  double memory_usage();
+
+  void lock(class Fix *, bigint, bigint);
+  void unlock(class Fix *);
+  int setup_chunks();
+  void compute_ichunk();
+
+ private:
+  int which,binflag;
+  int regionflag,nchunksetflag,nchunkflag,discard;
+  int limit,limitstyle,limitfirst;
+  int scaleflag;
+  double xscale,yscale,zscale;
+  int argindex;
+  char *cfvid;
+
+  int ndim;
+  int dim[3],originflag[3],nlayers[3];
+  int minflag[3],maxflag[3];
+  double origin[3],delta[3];
+  double offset[3],invdelta[3];
+  double minvalue[3],maxvalue[3];
+
+  char *idregion;
+  class Region *region;
+
+  class Compute *cchunk;
+  class Fix *fchunk;
+  int vchunk;
+  int maxvar;
+  double *varatom;
+
+  char *id_fix;
+  class FixStore *fixstore;
+
+  class Fix *lockfix;         // ptr to FixAveChunk that is locking out setups
+                              // NULL if no lock currently in place
+  bigint lockstart,lockstop;  // timesteps for start and stop of locking
+
+  bigint invoked_setup;    // last timestep setup_chunks and nchunk calculated
+  bigint invoked_ichunk;   // last timestep ichunk values calculated
+  int nmax,nmaxint;
+  double *chunk;
+
+  int molcheck;              // one-time check if all molecule atoms in chunk
+  int *exclude;              // 1 if atom is not assigned to any chunk
+  std::map<int,int> *hash;   // store original chunks IDs before compression
+
+  // static variable for ring communication callback to access class data
+  // callback functions for ring communication
+
+  static ComputeChunkAtom *cptr;
+  static void idring(int, char *);
+
+  void assign_chunk_ids();
+  void compress_chunk_ids();
+  void check_molecules();
+  int setup_bins();
+  void bin_volumes();
+  void atom2bin1d();
+  void atom2bin2d();
+  void atom2bin3d();
+  void readdim(int, char **, int, int);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+W: More than one compute ke/atom
+
+It is not efficient to use compute ke/atom more than once.
+
+*/
diff --git a/src/compute_com_chunk.cpp b/src/compute_com_chunk.cpp
new file mode 100644
index 0000000000..b34310bc9c
--- /dev/null
+++ b/src/compute_com_chunk.cpp
@@ -0,0 +1,242 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "string.h"
+#include "compute_com_chunk.h"
+#include "atom.h"
+#include "update.h"
+#include "modify.h"
+#include "compute_chunk_atom.h"
+#include "domain.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+enum{ONCE,NFREQ,EVERY};
+
+/* ---------------------------------------------------------------------- */
+
+ComputeCOMChunk::ComputeCOMChunk(LAMMPS *lmp, int narg, char **arg) :
+  Compute(lmp, narg, arg)
+{
+  if (narg != 4) error->all(FLERR,"Illegal compute com/chunk command");
+
+  array_flag = 1;
+  size_array_cols = 3;
+  size_array_rows = 0;
+  size_array_rows_variable = 1;
+  extarray = 0;
+
+  // ID of compute chunk/atom
+
+  int n = strlen(arg[3]) + 1;
+  idchunk = new char[n];
+  strcpy(idchunk,arg[3]);
+
+  init();
+
+  // chunk-based data
+
+  nchunk = 1;
+  maxchunk = 0;
+  massproc = masstotal = NULL;
+  com = comall = NULL;
+  allocate();
+
+  firstflag = massneed = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeCOMChunk::~ComputeCOMChunk()
+{
+  delete [] idchunk;
+  memory->destroy(massproc);
+  memory->destroy(masstotal);
+  memory->destroy(com);
+  memory->destroy(comall);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeCOMChunk::init()
+{
+  int icompute = modify->find_compute(idchunk);
+  if (icompute < 0)
+    error->all(FLERR,"Chunk/atom compute does not exist for compute com/chunk");
+  cchunk = (ComputeChunkAtom *) modify->compute[icompute];
+  if (strcmp(cchunk->style,"chunk/atom") != 0)
+    error->all(FLERR,"Compute com/chunk does not use chunk/atom compute");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeCOMChunk::setup()
+{
+  // one-time calculation of per-chunk mass
+  // done in setup, so that ComputeChunkAtom::setup() is already called
+
+  if (firstflag && cchunk->idsflag == ONCE) {
+    firstflag = massneed = 0;
+    compute_array();
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeCOMChunk::compute_array()
+{
+  int index;
+  double massone;
+  double unwrap[3];
+
+  invoked_array = update->ntimestep;
+
+  // compute chunk/atom assigns atoms to chunk IDs
+  // extract ichunk index vector from compute
+  // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms
+
+  nchunk = cchunk->setup_chunks();
+  cchunk->compute_ichunk();
+  int *ichunk = cchunk->ichunk;
+
+  if (nchunk > maxchunk) allocate();
+
+  // zero local per-chunk values
+
+  for (int i = 0; i < nchunk; i++)
+    com[i][0] = com[i][1] = com[i][2] = 0.0;
+  if (massneed)
+    for (int i = 0; i < nchunk; i++) massproc[i] = 0.0;
+
+  // compute COM for each chunk
+
+  double **x = atom->x;
+  int *mask = atom->mask;
+  int *type = atom->type;
+  imageint *image = atom->image;
+  double *mass = atom->mass;
+  double *rmass = atom->rmass;
+  int nlocal = atom->nlocal;
+
+  for (int i = 0; i < nlocal; i++)
+    if (mask[i] & groupbit) {
+      index = ichunk[i]-1;
+      if (index < 0) continue;
+      if (rmass) massone = rmass[i];
+      else massone = mass[type[i]];
+      domain->unmap(x[i],image[i],unwrap);
+      com[index][0] += unwrap[0] * massone;
+      com[index][1] += unwrap[1] * massone;
+      com[index][2] += unwrap[2] * massone;
+      if (massneed) massproc[index] += massone;
+    }
+
+  MPI_Allreduce(&com[0][0],&comall[0][0],3*nchunk,MPI_DOUBLE,MPI_SUM,world);
+  if (massneed)
+    MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world);
+
+  for (int i = 0; i < nchunk; i++) {
+    if (masstotal[i] > 0.0) {
+      comall[i][0] /= masstotal[i];
+      comall[i][1] /= masstotal[i];
+      comall[i][2] /= masstotal[i];
+    } else comall[i][0] = comall[i][1] = comall[i][2] = 0.0;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   lock methods: called by fix ave/time
+   these methods insure vector/array size is locked for Nfreq epoch
+     by passing lock info along to compute chunk/atom
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   increment lock counter
+------------------------------------------------------------------------- */
+
+void ComputeCOMChunk::lock_enable()
+{
+  cchunk->lockcount++;
+}
+
+/* ----------------------------------------------------------------------
+   decrement lock counter in compute chunk/atom, it if still exists
+------------------------------------------------------------------------- */
+
+void ComputeCOMChunk::lock_disable()
+{
+  int icompute = modify->find_compute(idchunk);
+  if (icompute >= 0) {
+    cchunk = (ComputeChunkAtom *) modify->compute[icompute];
+    cchunk->lockcount--;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   calculate and return # of chunks = length of vector/array
+------------------------------------------------------------------------- */
+
+int ComputeCOMChunk::lock_length()
+{
+  nchunk = cchunk->setup_chunks();
+  return nchunk;
+}
+
+/* ----------------------------------------------------------------------
+   set the lock from startstep to stopstep
+------------------------------------------------------------------------- */
+
+void ComputeCOMChunk::lock(Fix *fixptr, bigint startstep, bigint stopstep)
+{
+  cchunk->lock(fixptr,startstep,stopstep);
+}
+
+/* ----------------------------------------------------------------------
+   unset the lock
+------------------------------------------------------------------------- */
+
+void ComputeCOMChunk::unlock(Fix *fixptr)
+{
+  cchunk->unlock(fixptr);
+}
+
+/* ----------------------------------------------------------------------
+   free and reallocate per-chunk arrays
+------------------------------------------------------------------------- */
+
+void ComputeCOMChunk::allocate()
+{
+  memory->destroy(massproc);
+  memory->destroy(masstotal);
+  memory->destroy(com);
+  memory->destroy(comall);
+  size_array_rows = maxchunk = nchunk;
+  memory->create(massproc,maxchunk,"com/chunk:massproc");
+  memory->create(masstotal,maxchunk,"com/chunk:masstotal");
+  memory->create(com,maxchunk,3,"com/chunk:com");
+  memory->create(comall,maxchunk,3,"com/chunk:comall");
+  array = comall;
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local data
+------------------------------------------------------------------------- */
+
+double ComputeCOMChunk::memory_usage()
+{
+  double bytes = (bigint) maxchunk * 2 * sizeof(double);
+  bytes += (bigint) maxchunk * 2*3 * sizeof(double);
+  return bytes;
+}
diff --git a/src/compute_com_molecule.h b/src/compute_com_chunk.h
similarity index 72%
rename from src/compute_com_molecule.h
rename to src/compute_com_chunk.h
index 207e619670..543a565900 100644
--- a/src/compute_com_molecule.h
+++ b/src/compute_com_chunk.h
@@ -13,31 +13,43 @@
 
 #ifdef COMPUTE_CLASS
 
-ComputeStyle(com/molecule,ComputeCOMMolecule)
+ComputeStyle(com/chunk,ComputeCOMChunk)
 
 #else
 
-#ifndef LMP_COMPUTE_COM_MOLECULE_H
-#define LMP_COMPUTE_COM_MOLECULE_H
+#ifndef LMP_COMPUTE_COM_CHUNK_H
+#define LMP_COMPUTE_COM_CHUNK_H
 
 #include "compute.h"
 
 namespace LAMMPS_NS {
 
-class ComputeCOMMolecule : public Compute {
+class ComputeCOMChunk : public Compute {
  public:
-  ComputeCOMMolecule(class LAMMPS *, int, char **);
-  ~ComputeCOMMolecule();
+  ComputeCOMChunk(class LAMMPS *, int, char **);
+  ~ComputeCOMChunk();
   void init();
+  void setup();
   void compute_array();
+
+  void lock_enable();
+  void lock_disable();
+  int lock_length();
+  void lock(class Fix *, bigint, bigint);
+  void unlock(class Fix *);
+
   double memory_usage();
 
  private:
-  int nmolecules;
-  tagint idlo,idhi;
+  int nchunk,maxchunk;
+  int firstflag,massneed;
+  char *idchunk;
+  class ComputeChunkAtom *cchunk;
 
   double *massproc,*masstotal;
   double **com,**comall;
+
+  void allocate();
 };
 
 }
diff --git a/src/compute_com_molecule.cpp b/src/compute_com_molecule.cpp
deleted file mode 100644
index 74b2cb5ac3..0000000000
--- a/src/compute_com_molecule.cpp
+++ /dev/null
@@ -1,148 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#include "compute_com_molecule.h"
-#include "atom.h"
-#include "update.h"
-#include "domain.h"
-#include "memory.h"
-#include "error.h"
-
-using namespace LAMMPS_NS;
-
-/* ---------------------------------------------------------------------- */
-
-ComputeCOMMolecule::ComputeCOMMolecule(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg)
-{
-  if (narg != 3) error->all(FLERR,"Illegal compute com/molecule command");
-
-  if (atom->molecular == 0)
-    error->all(FLERR,"Compute com/molecule requires molecular atom style");
-
-  array_flag = 1;
-  size_array_cols = 3;
-  extarray = 0;
-
-  // setup molecule-based data
-
-  nmolecules = molecules_in_group(idlo,idhi);
-  size_array_rows = nmolecules;
-
-  memory->create(massproc,nmolecules,"com/molecule:massproc");
-  memory->create(masstotal,nmolecules,"com/molecule:masstotal");
-  memory->create(com,nmolecules,3,"com/molecule:com");
-  memory->create(comall,nmolecules,3,"com/molecule:comall");
-  array = comall;
-
-  // compute masstotal for each molecule
-
-  int *mask = atom->mask;
-  tagint *molecule = atom->molecule;
-  int *type = atom->type;
-  double *mass = atom->mass;
-  double *rmass = atom->rmass;
-  int nlocal = atom->nlocal;
-
-  tagint imol;
-  double massone;
-
-  for (int i = 0; i < nmolecules; i++) massproc[i] = 0.0;
-
-  for (int i = 0; i < nlocal; i++)
-    if (mask[i] & groupbit) {
-      if (rmass) massone = rmass[i];
-      else massone = mass[type[i]];
-      imol = molecule[i];
-      if (molmap) imol = molmap[imol-idlo];
-      else imol--;
-      massproc[imol] += massone;
-    }
-
-  MPI_Allreduce(massproc,masstotal,nmolecules,MPI_DOUBLE,MPI_SUM,world);
-}
-
-/* ---------------------------------------------------------------------- */
-
-ComputeCOMMolecule::~ComputeCOMMolecule()
-{
-  memory->destroy(massproc);
-  memory->destroy(masstotal);
-  memory->destroy(com);
-  memory->destroy(comall);
-}
-
-/* ---------------------------------------------------------------------- */
-
-void ComputeCOMMolecule::init()
-{
-  int ntmp = molecules_in_group(idlo,idhi);
-  if (ntmp != nmolecules)
-    error->all(FLERR,"Molecule count changed in compute com/molecule");
-}
-
-/* ---------------------------------------------------------------------- */
-
-void ComputeCOMMolecule::compute_array()
-{
-  tagint imol;
-  double massone;
-  double unwrap[3];
-
-  invoked_array = update->ntimestep;
-
-  for (int i = 0; i < nmolecules; i++)
-    com[i][0] = com[i][1] = com[i][2] = 0.0;
-
-  double **x = atom->x;
-  int *mask = atom->mask;
-  tagint *molecule = atom->molecule;
-  int *type = atom->type;
-  imageint *image = atom->image;
-  double *mass = atom->mass;
-  double *rmass = atom->rmass;
-  int nlocal = atom->nlocal;
-
-  for (int i = 0; i < nlocal; i++)
-    if (mask[i] & groupbit) {
-      if (rmass) massone = rmass[i];
-      else massone = mass[type[i]];
-      imol = molecule[i];
-      if (molmap) imol = molmap[imol-idlo];
-      else imol--;
-      domain->unmap(x[i],image[i],unwrap);
-      com[imol][0] += unwrap[0] * massone;
-      com[imol][1] += unwrap[1] * massone;
-      com[imol][2] += unwrap[2] * massone;
-    }
-
-  MPI_Allreduce(&com[0][0],&comall[0][0],3*nmolecules,
-                MPI_DOUBLE,MPI_SUM,world);
-  for (int i = 0; i < nmolecules; i++) {
-    comall[i][0] /= masstotal[i];
-    comall[i][1] /= masstotal[i];
-    comall[i][2] /= masstotal[i];
-  }
-}
-
-/* ----------------------------------------------------------------------
-   memory usage of local data
-------------------------------------------------------------------------- */
-
-double ComputeCOMMolecule::memory_usage()
-{
-  double bytes = (bigint) nmolecules * 2 * sizeof(double);
-  if (molmap) bytes += (idhi-idlo+1) * sizeof(int);
-  bytes += (bigint) nmolecules * 2*3 * sizeof(double);
-  return bytes;
-}
diff --git a/src/compute_gyration_chunk.cpp b/src/compute_gyration_chunk.cpp
new file mode 100644
index 0000000000..91bcdf97c7
--- /dev/null
+++ b/src/compute_gyration_chunk.cpp
@@ -0,0 +1,357 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "string.h"
+#include "compute_gyration_chunk.h"
+#include "atom.h"
+#include "update.h"
+#include "modify.h"
+#include "compute_chunk_atom.h"
+#include "domain.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+ComputeGyrationChunk::ComputeGyrationChunk(LAMMPS *lmp, int narg, char **arg) :
+  Compute(lmp, narg, arg)
+{
+  if (narg < 4) error->all(FLERR,"Illegal compute gyration/chunk command");
+
+  // ID of compute chunk/atom
+
+  int n = strlen(arg[6]) + 1;
+  idchunk = new char[n];
+  strcpy(idchunk,arg[6]);
+
+  init();
+
+  // optional args
+
+  tensor = 0;
+  int iarg = 3;
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"tensor") == 0) {
+      tensor = 1;
+      iarg++;
+    } else error->all(FLERR,"Illegal compute gyration/chunk command");
+  }
+
+  if (tensor) {
+    array_flag = 1;
+    size_array_cols = 6;
+    size_array_rows = 0;
+    size_array_rows_variable = 1;
+    extarray = 0;
+  } else {
+    vector_flag = 1;
+    size_vector = 0;
+    size_vector_variable = 1;
+    extvector = 0;
+  }
+
+  // chunk-based data
+
+  nchunk = 1;
+  maxchunk = 0;
+  massproc = masstotal = NULL;
+  com = comall = NULL;
+  rg = rgall = NULL;
+  rgt = rgtall = NULL;
+  allocate();
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeGyrationChunk::~ComputeGyrationChunk()
+{
+  delete [] idchunk;
+  memory->destroy(massproc);
+  memory->destroy(masstotal);
+  memory->destroy(com);
+  memory->destroy(comall);
+  memory->destroy(rg);
+  memory->destroy(rgall);
+  memory->destroy(rgt);
+  memory->destroy(rgtall);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeGyrationChunk::init()
+{
+  int icompute = modify->find_compute(idchunk);
+  if (icompute < 0)
+    error->all(FLERR,"Chunk/atom compute does not exist for "
+               "compute gyration/chunk");
+  cchunk = (ComputeChunkAtom *) modify->compute[icompute];
+  if (strcmp(cchunk->style,"chunk/atom") != 0)
+    error->all(FLERR,"Compute gyration/chunk does not use chunk/atom compute");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeGyrationChunk::compute_vector()
+{
+  int i,index;
+  double dx,dy,dz,massone;
+  double unwrap[3];
+
+  invoked_array = update->ntimestep;
+
+  com_chunk();
+  int *ichunk = cchunk->ichunk;
+
+  for (i = 0; i < nchunk; i++) rg[i] = 0.0;
+
+  // compute Rg for each chunk
+
+  double **x = atom->x;
+  int *mask = atom->mask;
+  int *type = atom->type;
+  imageint *image = atom->image;
+  double *mass = atom->mass;
+  double *rmass = atom->rmass;
+  int nlocal = atom->nlocal;
+
+  for (i = 0; i < nlocal; i++)
+    if (mask[i] & groupbit) {
+      index = ichunk[i]-1;
+      if (index < 0) continue;
+      domain->unmap(x[i],image[i],unwrap);
+      dx = unwrap[0] - comall[index][0];
+      dy = unwrap[1] - comall[index][1];
+      dz = unwrap[2] - comall[index][2];
+      if (rmass) massone = rmass[i];
+      else massone = mass[type[i]];
+      rg[index] += (dx*dx + dy*dy + dz*dz) * massone;
+    }
+
+  MPI_Allreduce(rg,rgall,nchunk,MPI_DOUBLE,MPI_SUM,world);
+
+  for (int i = 0; i < nchunk; i++)
+    rgall[i] = sqrt(rgall[i]/masstotal[i]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeGyrationChunk::compute_array()
+{
+  int i,j,index;
+  double dx,dy,dz,massone;
+  double unwrap[3];
+
+  invoked_array = update->ntimestep;
+
+  com_chunk();
+  int *ichunk = cchunk->ichunk;
+
+  for (i = 0; i < nchunk; i++)
+    for (j = 0; j < 6; j++) rgt[i][j] = 0.0;
+
+  double **x = atom->x;
+  int *mask = atom->mask;
+  int *type = atom->type;
+  imageint *image = atom->image;
+  double *mass = atom->mass;
+  double *rmass = atom->rmass;
+  int nlocal = atom->nlocal;
+
+  for (i = 0; i < nlocal; i++)
+    if (mask[i] & groupbit) {
+      index = ichunk[i]-1;
+      if (index < 0) continue;
+      domain->unmap(x[i],image[i],unwrap);
+      dx = unwrap[0] - comall[index][0];
+      dy = unwrap[1] - comall[index][1];
+      dz = unwrap[2] - comall[index][2];
+      if (rmass) massone = rmass[i];
+      else massone = mass[type[i]];
+      rgt[index][0] += dx*dx * massone;
+      rgt[index][1] += dy*dy * massone;
+      rgt[index][2] += dz*dz * massone;
+      rgt[index][3] += dx*dy * massone;
+      rgt[index][4] += dx*dz * massone;
+      rgt[index][5] += dy*dz * massone;
+    }
+
+  if (nchunk)
+    MPI_Allreduce(&rgt[0][0],&rgtall[0][0],nchunk*6,MPI_DOUBLE,MPI_SUM,world);
+
+  for (i = 0; i < nchunk; i++)
+    for (j = 0; j < 6; j++)
+      rgtall[i][j] = rgtall[i][j]/masstotal[i];
+}
+
+
+/* ----------------------------------------------------------------------
+   calculate per-chunk COM, used by both scalar and tensor
+------------------------------------------------------------------------- */
+
+void ComputeGyrationChunk::com_chunk()
+{
+  int index;
+  double massone;
+  double unwrap[3];
+
+  // compute chunk/atom assigns atoms to chunk IDs
+  // extract ichunk index vector from compute
+  // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms
+
+  nchunk = cchunk->setup_chunks();
+  cchunk->compute_ichunk();
+  int *ichunk = cchunk->ichunk;
+
+  if (nchunk > maxchunk) allocate();
+
+  // zero local per-chunk values
+
+  for (int i = 0; i < nchunk; i++) {
+    massproc[i] = 0.0;
+    com[i][0] = com[i][1] = com[i][2] = 0.0;
+  }
+
+  // compute COM for each chunk
+
+  double **x = atom->x;
+  int *mask = atom->mask;
+  int *type = atom->type;
+  imageint *image = atom->image;
+  double *mass = atom->mass;
+  double *rmass = atom->rmass;
+  int nlocal = atom->nlocal;
+
+  for (int i = 0; i < nlocal; i++)
+    if (mask[i] & groupbit) {
+      index = ichunk[i]-1;
+      if (index < 0) continue;
+      if (rmass) massone = rmass[i];
+      else massone = mass[type[i]];
+      domain->unmap(x[i],image[i],unwrap);
+      massproc[index] += massone;
+      com[index][0] += unwrap[0] * massone;
+      com[index][1] += unwrap[1] * massone;
+      com[index][2] += unwrap[2] * massone;
+    }
+
+  MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world);
+  MPI_Allreduce(&com[0][0],&comall[0][0],3*nchunk,MPI_DOUBLE,MPI_SUM,world);
+
+  for (int i = 0; i < nchunk; i++) {
+    comall[i][0] /= masstotal[i];
+    comall[i][1] /= masstotal[i];
+    comall[i][2] /= masstotal[i];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   lock methods: called by fix ave/time
+   these methods insure vector/array size is locked for Nfreq epoch
+     by passing lock info along to compute chunk/atom
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   increment lock counter
+------------------------------------------------------------------------- */
+
+void ComputeGyrationChunk::lock_enable()
+{
+  cchunk->lockcount++;
+}
+
+/* ----------------------------------------------------------------------
+   decrement lock counter in compute chunk/atom, it if still exists
+------------------------------------------------------------------------- */
+
+void ComputeGyrationChunk::lock_disable()
+{
+  int icompute = modify->find_compute(idchunk);
+  if (icompute >= 0) {
+    cchunk = (ComputeChunkAtom *) modify->compute[icompute];
+    cchunk->lockcount--;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   calculate and return # of chunks = length of vector/array
+------------------------------------------------------------------------- */
+
+int ComputeGyrationChunk::lock_length()
+{
+  nchunk = cchunk->setup_chunks();
+  return nchunk;
+}
+
+/* ----------------------------------------------------------------------
+   set the lock from startstep to stopstep
+------------------------------------------------------------------------- */
+
+void ComputeGyrationChunk::lock(Fix *fixptr, bigint startstep, bigint stopstep)
+{
+  cchunk->lock(fixptr,startstep,stopstep);
+}
+
+/* ----------------------------------------------------------------------
+   unset the lock
+------------------------------------------------------------------------- */
+
+void ComputeGyrationChunk::unlock(Fix *fixptr)
+{
+  cchunk->unlock(fixptr);
+}
+
+/* ----------------------------------------------------------------------
+   free and reallocate per-chunk arrays
+------------------------------------------------------------------------- */
+
+void ComputeGyrationChunk::allocate()
+{
+  memory->destroy(massproc);
+  memory->destroy(masstotal);
+  memory->destroy(com);
+  memory->destroy(comall);
+  memory->destroy(rg);
+  memory->destroy(rgall);
+  memory->destroy(rgt);
+  memory->destroy(rgtall);
+  size_array_rows = maxchunk = nchunk;
+  memory->create(massproc,maxchunk,"gyration/chunk:massproc");
+  memory->create(masstotal,maxchunk,"gyration/chunk:masstotal");
+  memory->create(com,maxchunk,3,"gyration/chunk:com");
+  memory->create(comall,maxchunk,3,"gyration/chunk:comall");
+  if (tensor) {
+    memory->create(rgt,maxchunk,6,"gyration/chunk:rgt");
+    memory->create(rgtall,maxchunk,6,"gyration/chunk:rgtall");
+    array = rgtall;
+  } else {
+    memory->create(rg,maxchunk,"gyration/chunk:rg");
+    memory->create(rgall,maxchunk,"gyration/chunk:rgall");
+    vector = rgall;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local data
+------------------------------------------------------------------------- */
+
+double ComputeGyrationChunk::memory_usage()
+{
+  double bytes = (bigint) maxchunk * 2 * sizeof(double);
+  bytes += (bigint) maxchunk * 2*3 * sizeof(double);
+  if (tensor) bytes += (bigint) maxchunk * 2*6 * sizeof(double);
+  else bytes += (bigint) maxchunk * 2 * sizeof(double);
+  return bytes;
+}
diff --git a/src/compute_gyration_molecule.h b/src/compute_gyration_chunk.h
similarity index 71%
rename from src/compute_gyration_molecule.h
rename to src/compute_gyration_chunk.h
index 5fec77db56..85ed59e14f 100644
--- a/src/compute_gyration_molecule.h
+++ b/src/compute_gyration_chunk.h
@@ -13,37 +13,47 @@
 
 #ifdef COMPUTE_CLASS
 
-ComputeStyle(gyration/molecule,ComputeGyrationMolecule)
+ComputeStyle(gyration/chunk,ComputeGyrationChunk)
 
 #else
 
-#ifndef LMP_COMPUTE_GYRATION_MOLECULE_H
-#define LMP_COMPUTE_GYRATION_MOLECULE_H
+#ifndef LMP_COMPUTE_GYRATION_CHUNK_H
+#define LMP_COMPUTE_GYRATION_CHUNK_H
 
 #include "compute.h"
 
 namespace LAMMPS_NS {
 
-class ComputeGyrationMolecule : public Compute {
+class ComputeGyrationChunk : public Compute {
  public:
-  ComputeGyrationMolecule(class LAMMPS *, int, char **);
-  ~ComputeGyrationMolecule();
+  ComputeGyrationChunk(class LAMMPS *, int, char **);
+  ~ComputeGyrationChunk();
   void init();
   void compute_vector();
   void compute_array();
+
+  void lock_enable();
+  void lock_disable();
+  int lock_length();
+  void lock(class Fix *, bigint, bigint);
+  void unlock(class Fix *);
+
   double memory_usage();
 
  private:
+  int nchunk,maxchunk;
+  char *idchunk;
+  class ComputeChunkAtom *cchunk;
+
   int tensor;
-  int nmolecules;
-  tagint idlo,idhi;
 
   double *massproc,*masstotal;
   double **com,**comall;
-  double *rg;
-  double **rgt;
+  double *rg,*rgall;
+  double **rgt,**rgtall;
 
-  void molcom();
+  void com_chunk();
+  void allocate();
 };
 
 }
diff --git a/src/compute_gyration_molecule.cpp b/src/compute_gyration_molecule.cpp
deleted file mode 100644
index cd36fe2021..0000000000
--- a/src/compute_gyration_molecule.cpp
+++ /dev/null
@@ -1,275 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#include "math.h"
-#include "string.h"
-#include "compute_gyration_molecule.h"
-#include "atom.h"
-#include "update.h"
-#include "domain.h"
-#include "memory.h"
-#include "error.h"
-
-using namespace LAMMPS_NS;
-
-/* ---------------------------------------------------------------------- */
-
-ComputeGyrationMolecule::ComputeGyrationMolecule(LAMMPS *lmp,
-                                                 int narg, char **arg) :
-  Compute(lmp, narg, arg)
-{
-  if (narg < 3) error->all(FLERR,"Illegal compute gyration/molecule command");
-
-  if (atom->molecular == 0)
-    error->all(FLERR,"Compute gyration/molecule requires molecular atom style");
-
-  tensor = 0;
-
-  int iarg = 3;
-  while (iarg < narg) {
-    if (strcmp(arg[iarg],"tensor") == 0) {
-      tensor = 1;
-      iarg++;
-    } else error->all(FLERR,"Illegal compute gyration/molecule command");
-  }
-
-  // setup molecule-based data
-
-  nmolecules = molecules_in_group(idlo,idhi);
-
-  memory->create(massproc,nmolecules,"gyration/molecule:massproc");
-  memory->create(masstotal,nmolecules,"gyration/molecule:masstotal");
-  memory->create(com,nmolecules,3,"gyration/molecule:com");
-  memory->create(comall,nmolecules,3,"gyration/molecule:comall");
-
-  rg = vector = NULL;
-  rgt = array = NULL;
-
-  if (tensor) {
-    memory->create(rgt,nmolecules,6,"gyration/molecule:rgt");
-    memory->create(array,nmolecules,6,"gyration/molecule:array");
-    array_flag = 1;
-    size_array_rows = nmolecules;
-    size_array_cols = 6;
-    extarray = 0;
-  } else {
-    memory->create(rg,nmolecules,"gyration/molecule:rg");
-    memory->create(vector,nmolecules,"gyration/molecule:vector");
-    vector_flag = 1;
-    size_vector = nmolecules;
-    extvector = 0;
-  }
-
-  // compute masstotal for each molecule
-
-  int *mask = atom->mask;
-  tagint *molecule = atom->molecule;
-  int *type = atom->type;
-  double *mass = atom->mass;
-  double *rmass = atom->rmass;
-  int nlocal = atom->nlocal;
-
-  tagint imol;
-  double massone;
-
-  for (int i = 0; i < nmolecules; i++) massproc[i] = 0.0;
-
-  for (int i = 0; i < nlocal; i++)
-    if (mask[i] & groupbit) {
-      if (rmass) massone = rmass[i];
-      else massone = mass[type[i]];
-      imol = molecule[i];
-      if (molmap) imol = molmap[imol-idlo];
-      else imol--;
-      massproc[imol] += massone;
-    }
-
-  MPI_Allreduce(massproc,masstotal,nmolecules,MPI_DOUBLE,MPI_SUM,world);
-}
-
-/* ---------------------------------------------------------------------- */
-
-ComputeGyrationMolecule::~ComputeGyrationMolecule()
-{
-  memory->destroy(massproc);
-  memory->destroy(masstotal);
-  memory->destroy(com);
-  memory->destroy(comall);
-  memory->destroy(rg);
-  memory->destroy(rgt);
-}
-
-/* ---------------------------------------------------------------------- */
-
-void ComputeGyrationMolecule::init()
-{
-  int ntmp = molecules_in_group(idlo,idhi);
-  if (ntmp != nmolecules)
-    error->all(FLERR,"Molecule count changed in compute gyration/molecule");
-}
-
-/* ---------------------------------------------------------------------- */
-
-void ComputeGyrationMolecule::compute_vector()
-{
-  tagint imol;
-  double dx,dy,dz,massone;
-  double unwrap[3];
-
-  invoked_array = update->ntimestep;
-
-  molcom();
-
-  for (int i = 0; i < nmolecules; i++) rg[i] = 0.0;
-
-  double **x = atom->x;
-  int *mask = atom->mask;
-  tagint *molecule = atom->molecule;
-  int *type = atom->type;
-  imageint *image = atom->image;
-  double *mass = atom->mass;
-  double *rmass = atom->rmass;
-  int nlocal = atom->nlocal;
-
-  for (int i = 0; i < nlocal; i++)
-    if (mask[i] & groupbit) {
-      imol = molecule[i];
-      if (molmap) imol = molmap[imol-idlo];
-      else imol--;
-      domain->unmap(x[i],image[i],unwrap);
-      dx = unwrap[0] - comall[imol][0];
-      dy = unwrap[1] - comall[imol][1];
-      dz = unwrap[2] - comall[imol][2];
-      if (rmass) massone = rmass[i];
-      else massone = mass[type[i]];
-      rg[imol] += (dx*dx + dy*dy + dz*dz) * massone;
-    }
-
-  MPI_Allreduce(rg,vector,nmolecules,MPI_DOUBLE,MPI_SUM,world);
-
-  for (int i = 0; i < nmolecules; i++)
-    vector[i] = sqrt(vector[i]/masstotal[i]);
-}
-
-/* ---------------------------------------------------------------------- */
-
-void ComputeGyrationMolecule::compute_array()
-{
-  int i,j;
-  tagint imol;
-  double dx,dy,dz,massone;
-  double unwrap[3];
-
-  invoked_array = update->ntimestep;
-
-  molcom();
-
-  for (i = 0; i < nmolecules; i++)
-    for (j = 0; j < 6; j++)
-      rgt[i][j] = 0.0;
-
-  double **x = atom->x;
-  int *mask = atom->mask;
-  tagint *molecule = atom->molecule;
-  int *type = atom->type;
-  imageint *image = atom->image;
-  double *mass = atom->mass;
-  double *rmass = atom->rmass;
-  int nlocal = atom->nlocal;
-
-  for (i = 0; i < nlocal; i++)
-    if (mask[i] & groupbit) {
-      imol = molecule[i];
-      if (molmap) imol = molmap[imol-idlo];
-      else imol--;
-      domain->unmap(x[i],image[i],unwrap);
-      dx = unwrap[0] - comall[imol][0];
-      dy = unwrap[1] - comall[imol][1];
-      dz = unwrap[2] - comall[imol][2];
-      if (rmass) massone = rmass[i];
-      else massone = mass[type[i]];
-      rgt[imol][0] += dx*dx * massone;
-      rgt[imol][1] += dy*dy * massone;
-      rgt[imol][2] += dz*dz * massone;
-      rgt[imol][3] += dx*dy * massone;
-      rgt[imol][4] += dx*dz * massone;
-      rgt[imol][5] += dy*dz * massone;
-    }
-
-  if (nmolecules)
-    MPI_Allreduce(&rgt[0][0],&array[0][0],nmolecules*6,
-                  MPI_DOUBLE,MPI_SUM,world);
-
-  for (i = 0; i < nmolecules; i++)
-    for (j = 0; j < 6; j++)
-      array[i][j] = array[i][j]/masstotal[i];
-}
-
-
-/* ----------------------------------------------------------------------
-   calculate per-molecule COM
-------------------------------------------------------------------------- */
-
-void ComputeGyrationMolecule::molcom()
-{
-  tagint imol;
-  double massone;
-  double unwrap[3];
-
-  for (int i = 0; i < nmolecules; i++)
-    com[i][0] = com[i][1] = com[i][2] = 0.0;
-
-  double **x = atom->x;
-  int *mask = atom->mask;
-  tagint *molecule = atom->molecule;
-  int *type = atom->type;
-  imageint *image = atom->image;
-  double *mass = atom->mass;
-  double *rmass = atom->rmass;
-  int nlocal = atom->nlocal;
-
-  for (int i = 0; i < nlocal; i++)
-    if (mask[i] & groupbit) {
-      imol = molecule[i];
-      if (molmap) imol = molmap[imol-idlo];
-      else imol--;
-      domain->unmap(x[i],image[i],unwrap);
-      if (rmass) massone = rmass[i];
-      else massone = mass[type[i]];
-      com[imol][0] += unwrap[0] * massone;
-      com[imol][1] += unwrap[1] * massone;
-      com[imol][2] += unwrap[2] * massone;
-    }
-
-  MPI_Allreduce(&com[0][0],&comall[0][0],3*nmolecules,
-                MPI_DOUBLE,MPI_SUM,world);
-  for (int i = 0; i < nmolecules; i++) {
-    comall[i][0] /= masstotal[i];
-    comall[i][1] /= masstotal[i];
-    comall[i][2] /= masstotal[i];
-  }
-}
-
-/* ----------------------------------------------------------------------
-   memory usage of local data
-------------------------------------------------------------------------- */
-
-double ComputeGyrationMolecule::memory_usage()
-{
-  double bytes = (bigint) nmolecules * 2 * sizeof(double);
-  if (molmap) bytes += (idhi-idlo+1) * sizeof(int);
-  bytes += (bigint) nmolecules * 2*3 * sizeof(double);
-  if (tensor) bytes += (bigint) nmolecules * 2*6 * sizeof(double);
-  else bytes += (bigint) nmolecules * 2 * sizeof(double);
-  return bytes;
-}
diff --git a/src/compute_inertia_chunk.cpp b/src/compute_inertia_chunk.cpp
new file mode 100644
index 0000000000..f04b291471
--- /dev/null
+++ b/src/compute_inertia_chunk.cpp
@@ -0,0 +1,256 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "string.h"
+#include "compute_inertia_chunk.h"
+#include "atom.h"
+#include "update.h"
+#include "modify.h"
+#include "compute_chunk_atom.h"
+#include "domain.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+ComputeInertiaChunk::ComputeInertiaChunk(LAMMPS *lmp, int narg, char **arg) : 
+  Compute(lmp, narg, arg)
+{
+  if (narg != 4) error->all(FLERR,"Illegal compute inertia/chunk command");
+
+  array_flag = 1;
+  size_array_cols = 6;
+  size_array_rows = 0;
+  size_array_rows_variable = 1;
+  extarray = 0;
+
+  // ID of compute chunk/atom
+
+  int n = strlen(arg[6]) + 1;
+  idchunk = new char[n];
+  strcpy(idchunk,arg[6]);
+
+  init();
+
+  // chunk-based data
+
+  nchunk = 1;
+  maxchunk = 0;
+  massproc = masstotal = NULL;
+  com = comall = NULL;
+  inertia = inertiaall = NULL;
+  allocate();
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeInertiaChunk::~ComputeInertiaChunk()
+{
+  delete [] idchunk;
+  memory->destroy(massproc);
+  memory->destroy(masstotal);
+  memory->destroy(com);
+  memory->destroy(comall);
+  memory->destroy(inertia);
+  memory->destroy(inertiaall);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeInertiaChunk::init()
+{
+  int icompute = modify->find_compute(idchunk);
+  if (icompute < 0)
+    error->all(FLERR,"Chunk/atom compute does not exist for "
+               "compute inertia/chunk");
+  cchunk = (ComputeChunkAtom *) modify->compute[icompute];
+  if (strcmp(cchunk->style,"chunk/atom") != 0)
+    error->all(FLERR,"Compute inertia/chunk does not use chunk/atom compute");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeInertiaChunk::compute_array()
+{
+  int i,j,index;
+  double dx,dy,dz,massone;
+  double unwrap[3];
+
+  invoked_array = update->ntimestep;
+
+  // compute chunk/atom assigns atoms to chunk IDs
+  // extract ichunk index vector from compute
+  // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms
+
+  nchunk = cchunk->setup_chunks();
+  cchunk->compute_ichunk();
+  int *ichunk = cchunk->ichunk;
+
+  if (nchunk > maxchunk) allocate();
+
+  // zero local per-chunk values
+
+  for (int i = 0; i < nchunk; i++) {
+    massproc[i] = 0.0;
+    com[i][0] = com[i][1] = com[i][2] = 0.0;
+    for (j = 0; j < 6; j++) inertia[i][j] = 0.0;
+  }
+
+  // compute COM for each chunk
+
+  double **x = atom->x;
+  int *mask = atom->mask;
+  int *type = atom->type;
+  imageint *image = atom->image;
+  double *mass = atom->mass;
+  double *rmass = atom->rmass;
+  int nlocal = atom->nlocal;
+
+  for (int i = 0; i < nlocal; i++)
+    if (mask[i] & groupbit) {
+      index = ichunk[i]-1;
+      if (index < 0) continue;
+      if (rmass) massone = rmass[i];
+      else massone = mass[type[i]];
+      domain->unmap(x[i],image[i],unwrap);
+      massproc[index] += massone;
+      com[index][0] += unwrap[0] * massone;
+      com[index][1] += unwrap[1] * massone;
+      com[index][2] += unwrap[2] * massone;
+    }
+
+  MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world);
+  MPI_Allreduce(&com[0][0],&comall[0][0],3*nchunk,MPI_DOUBLE,MPI_SUM,world);
+
+  for (int i = 0; i < nchunk; i++) {
+    comall[i][0] /= masstotal[i]; 
+    comall[i][1] /= masstotal[i];
+    comall[i][2] /= masstotal[i];
+  }
+
+  // compute inertia tensor for each chunk
+
+  for (i = 0; i < nlocal; i++)
+    if (mask[i] & groupbit) {
+      index = ichunk[i]-1;
+      if (index < 0) continue;
+      if (rmass) massone = rmass[i];
+      else massone = mass[type[i]];
+      domain->unmap(x[i],image[i],unwrap);
+      dx = unwrap[0] - comall[index][0];
+      dy = unwrap[1] - comall[index][1];
+      dz = unwrap[2] - comall[index][2];
+      inertia[index][0] += massone * (dy*dy + dz*dz);
+      inertia[index][1] += massone * (dx*dx + dz*dz);
+      inertia[index][2] += massone * (dx*dx + dy*dy);
+      inertia[index][3] -= massone * dx*dy;
+      inertia[index][4] -= massone * dy*dz;
+      inertia[index][5] -= massone * dx*dz;
+    }
+
+  MPI_Allreduce(&inertia[0][0],&inertiaall[0][0],6*nchunk,
+                MPI_DOUBLE,MPI_SUM,world);
+}
+
+/* ----------------------------------------------------------------------
+   lock methods: called by fix ave/time
+   these methods insure vector/array size is locked for Nfreq epoch
+     by passing lock info along to compute chunk/atom
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   increment lock counter
+------------------------------------------------------------------------- */
+
+void ComputeInertiaChunk::lock_enable()
+{
+  cchunk->lockcount++;
+}
+
+/* ----------------------------------------------------------------------
+   decrement lock counter in compute chunk/atom, it if still exists
+------------------------------------------------------------------------- */
+
+void ComputeInertiaChunk::lock_disable()
+{
+  int icompute = modify->find_compute(idchunk);
+  if (icompute >= 0) {
+    cchunk = (ComputeChunkAtom *) modify->compute[icompute];
+    cchunk->lockcount--;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   calculate and return # of chunks = length of vector/array
+------------------------------------------------------------------------- */
+
+int ComputeInertiaChunk::lock_length()
+{
+  nchunk = cchunk->setup_chunks();
+  return nchunk;
+}
+
+/* ----------------------------------------------------------------------
+   set the lock from startstep to stopstep
+------------------------------------------------------------------------- */
+
+void ComputeInertiaChunk::lock(Fix *fixptr, bigint startstep, bigint stopstep)
+{
+  cchunk->lock(fixptr,startstep,stopstep);
+}
+
+/* ----------------------------------------------------------------------
+   unset the lock
+------------------------------------------------------------------------- */
+
+void ComputeInertiaChunk::unlock(Fix *fixptr)
+{
+  cchunk->unlock(fixptr);
+}
+
+
+/* ----------------------------------------------------------------------
+   free and reallocate per-chunk arrays
+------------------------------------------------------------------------- */
+
+void ComputeInertiaChunk::allocate()
+{
+  memory->destroy(massproc);
+  memory->destroy(masstotal);
+  memory->destroy(com);
+  memory->destroy(comall);
+  memory->destroy(inertia);
+  memory->destroy(inertiaall);
+  size_array_rows = maxchunk = nchunk;
+  memory->create(massproc,maxchunk,"inertia/chunk:massproc");
+  memory->create(masstotal,maxchunk,"inertia/chunk:masstotal");
+  memory->create(com,maxchunk,3,"inertia/chunk:com");
+  memory->create(comall,maxchunk,3,"inertia/chunk:comall");
+  memory->create(inertia,maxchunk,6,"inertia/chunk:inertia");
+  memory->create(inertiaall,maxchunk,6,"inertia/chunk:inertiaall");
+  array = inertiaall;
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local data
+------------------------------------------------------------------------- */
+
+double ComputeInertiaChunk::memory_usage()
+{
+  double bytes = (bigint) maxchunk * 2 * sizeof(double);
+  bytes += (bigint) maxchunk * 2*3 * sizeof(double);
+  bytes += (bigint) maxchunk * 2*6 * sizeof(double);
+  return bytes;
+}
diff --git a/src/compute_inertia_molecule.h b/src/compute_inertia_chunk.h
similarity index 73%
rename from src/compute_inertia_molecule.h
rename to src/compute_inertia_chunk.h
index 2e3e0c31c0..a42b18149e 100644
--- a/src/compute_inertia_molecule.h
+++ b/src/compute_inertia_chunk.h
@@ -13,32 +13,42 @@
 
 #ifdef COMPUTE_CLASS
 
-ComputeStyle(inertia/molecule,ComputeInertiaMolecule)
+ComputeStyle(inertia/chunk,ComputeInertiaChunk)
 
 #else
 
-#ifndef LMP_COMPUTE_INERTIA_MOLECULE_H
-#define LMP_COMPUTE_INERTIA_MOLECULE_H
+#ifndef LMP_COMPUTE_INERTIA_CHUNK_H
+#define LMP_COMPUTE_INERTIA_CHUNK_H
 
 #include "compute.h"
 
 namespace LAMMPS_NS {
 
-class ComputeInertiaMolecule : public Compute {
+class ComputeInertiaChunk : public Compute {
  public:
-  ComputeInertiaMolecule(class LAMMPS *, int, char **);
-  ~ComputeInertiaMolecule();
+  ComputeInertiaChunk(class LAMMPS *, int, char **);
+  ~ComputeInertiaChunk();
   void init();
   void compute_array();
+
+  void lock_enable();
+  void lock_disable();
+  int lock_length();
+  void lock(class Fix *, bigint, bigint);
+  void unlock(class Fix *);
+
   double memory_usage();
 
  private:
-  int nmolecules;
-  tagint idlo,idhi;
+  int nchunk,maxchunk;
+  char *idchunk;
+  class ComputeChunkAtom *cchunk;
 
   double *massproc,*masstotal;
   double **com,**comall;
   double **inertia,**inertiaall;
+
+  void allocate();
 };
 
 }
diff --git a/src/compute_inertia_molecule.cpp b/src/compute_inertia_molecule.cpp
deleted file mode 100644
index eacdf455a1..0000000000
--- a/src/compute_inertia_molecule.cpp
+++ /dev/null
@@ -1,185 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#include "compute_inertia_molecule.h"
-#include "atom.h"
-#include "update.h"
-#include "domain.h"
-#include "memory.h"
-#include "error.h"
-
-using namespace LAMMPS_NS;
-
-/* ---------------------------------------------------------------------- */
-
-ComputeInertiaMolecule::
-ComputeInertiaMolecule(LAMMPS *lmp, int narg, char **arg) : 
-  Compute(lmp, narg, arg)
-{
-  if (narg != 3) error->all(FLERR,"Illegal compute inertia/molecule command");
-
-  if (atom->molecular == 0)
-    error->all(FLERR,"Compute inertia/molecule requires molecular atom style");
-
-  array_flag = 1;
-  size_array_cols = 6;
-  extarray = 0;
-
-  // setup molecule-based data
-
-  nmolecules = molecules_in_group(idlo,idhi);
-  size_array_rows = nmolecules;
-
-  memory->create(massproc,nmolecules,"inertia/molecule:massproc");
-  memory->create(masstotal,nmolecules,"inertia/molecule:masstotal");
-  memory->create(com,nmolecules,3,"inertia/molecule:com");
-  memory->create(comall,nmolecules,3,"inertia/molecule:comall");
-  memory->create(inertia,nmolecules,6,"inertia/molecule:inertia");
-  memory->create(inertiaall,nmolecules,6,"inertia/molecule:inertiaall");
-  array = inertiaall;
-
-  // compute masstotal for each molecule
-
-  int *mask = atom->mask;
-  tagint *molecule = atom->molecule;
-  int *type = atom->type;
-  double *mass = atom->mass;
-  double *rmass = atom->rmass;
-  int nlocal = atom->nlocal;
-
-  tagint imol;
-  double massone;
-
-  for (int i = 0; i < nmolecules; i++) massproc[i] = 0.0;
-
-  for (int i = 0; i < nlocal; i++)
-    if (mask[i] & groupbit) {
-      if (rmass) massone = rmass[i];
-      else massone = mass[type[i]];
-      imol = molecule[i];
-      if (molmap) imol = molmap[imol-idlo];
-      else imol--;
-      massproc[imol] += massone;
-    }
-
-  MPI_Allreduce(massproc,masstotal,nmolecules,MPI_DOUBLE,MPI_SUM,world);
-}
-
-/* ---------------------------------------------------------------------- */
-
-ComputeInertiaMolecule::~ComputeInertiaMolecule()
-{
-  memory->destroy(massproc);
-  memory->destroy(masstotal);
-  memory->destroy(com);
-  memory->destroy(comall);
-  memory->destroy(inertia);
-  memory->destroy(inertiaall);
-}
-
-/* ---------------------------------------------------------------------- */
-
-void ComputeInertiaMolecule::init()
-{
-  int ntmp = molecules_in_group(idlo,idhi);
-  if (ntmp != nmolecules)
-    error->all(FLERR,"Molecule count changed in compute inertia/molecule");
-}
-
-/* ---------------------------------------------------------------------- */
-
-void ComputeInertiaMolecule::compute_array()
-{
-  int i,j;
-  tagint imol;
-  double dx,dy,dz,massone;
-  double unwrap[3];
-
-  invoked_array = update->ntimestep;
-
-  double **x = atom->x;
-  int *mask = atom->mask;
-  tagint *molecule = atom->molecule;
-  int *type = atom->type;
-  imageint *image = atom->image;
-  double *mass = atom->mass;
-  double *rmass = atom->rmass;
-  int nlocal = atom->nlocal;
-
-  // center-of-mass for each molecule
-
-  for (i = 0; i < nmolecules; i++)
-    com[i][0] = com[i][1] = com[i][2] = 0.0;
-
-  for (int i = 0; i < nlocal; i++)
-    if (mask[i] & groupbit) {
-      if (rmass) massone = rmass[i];
-      else massone = mass[type[i]];
-      imol = molecule[i];
-      if (molmap) imol = molmap[imol-idlo];
-      else imol--;
-      domain->unmap(x[i],image[i],unwrap);
-      com[imol][0] += unwrap[0] * massone;
-      com[imol][1] += unwrap[1] * massone;
-      com[imol][2] += unwrap[2] * massone;
-    }
-
-  MPI_Allreduce(&com[0][0],&comall[0][0],3*nmolecules,
-                MPI_DOUBLE,MPI_SUM,world);
-  for (i = 0; i < nmolecules; i++) {
-    comall[i][0] /= masstotal[i];
-    comall[i][1] /= masstotal[i];
-    comall[i][2] /= masstotal[i];
-  }
-
-  // inertia tensor for each molecule
-
-  for (i = 0; i < nmolecules; i++)
-    for (j = 0; j < 6; j++)
-      inertia[i][j] = 0.0;
-
-  for (i = 0; i < nlocal; i++)
-    if (mask[i] & groupbit) {
-      if (rmass) massone = rmass[i];
-      else massone = mass[type[i]];
-      imol = molecule[i];
-      if (molmap) imol = molmap[imol-idlo];
-      else imol--;
-      domain->unmap(x[i],image[i],unwrap);
-      dx = unwrap[0] - comall[imol][0];
-      dy = unwrap[1] - comall[imol][1];
-      dz = unwrap[2] - comall[imol][2];
-      inertia[imol][0] += massone * (dy*dy + dz*dz);
-      inertia[imol][1] += massone * (dx*dx + dz*dz);
-      inertia[imol][2] += massone * (dx*dx + dy*dy);
-      inertia[imol][3] -= massone * dx*dy;
-      inertia[imol][4] -= massone * dy*dz;
-      inertia[imol][5] -= massone * dx*dz;
-    }
-
-  MPI_Allreduce(&inertia[0][0],&inertiaall[0][0],6*nmolecules,
-                MPI_DOUBLE,MPI_SUM,world);
-}
-
-/* ----------------------------------------------------------------------
-   memory usage of local data
-------------------------------------------------------------------------- */
-
-double ComputeInertiaMolecule::memory_usage()
-{
-  double bytes = (bigint) nmolecules * 2 * sizeof(double);
-  if (molmap) bytes += (idhi-idlo+1) * sizeof(int);
-  bytes += (bigint) nmolecules * 2*3 * sizeof(double);
-  bytes += (bigint) nmolecules * 2*6 * sizeof(double);
-  return bytes;
-}
diff --git a/src/compute_msd_chunk.cpp b/src/compute_msd_chunk.cpp
new file mode 100644
index 0000000000..180b420b33
--- /dev/null
+++ b/src/compute_msd_chunk.cpp
@@ -0,0 +1,261 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "string.h"
+#include "compute_msd_chunk.h"
+#include "atom.h"
+#include "update.h"
+#include "modify.h"
+#include "compute_chunk_atom.h"
+#include "domain.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+ComputeMSDChunk::ComputeMSDChunk(LAMMPS *lmp, int narg, char **arg) :
+  Compute(lmp, narg, arg)
+{
+  if (narg != 4) error->all(FLERR,"Illegal compute msd/chunk command");
+
+  array_flag = 1;
+  size_array_cols = 4;
+  size_array_rows = 0;
+  size_array_rows_variable = 1;
+  extarray = 0;
+
+  // ID of compute chunk/atom
+
+  int n = strlen(arg[6]) + 1;
+  idchunk = new char[n];
+  strcpy(idchunk,arg[6]);
+
+  init();
+
+  massproc = masstotal = NULL;
+  com = comall = cominit = NULL;
+  msd = NULL;
+
+  firstflag = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeMSDChunk::~ComputeMSDChunk()
+{
+  delete [] idchunk;
+  memory->destroy(massproc);
+  memory->destroy(masstotal);
+  memory->destroy(com);
+  memory->destroy(comall);
+  memory->destroy(cominit);
+  memory->destroy(msd);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeMSDChunk::init()
+{
+  int icompute = modify->find_compute(idchunk);
+  if (icompute < 0)
+    error->all(FLERR,"Chunk/atom compute does not exist for compute msd/chunk");
+  cchunk = (ComputeChunkAtom *) modify->compute[icompute];
+  if (strcmp(cchunk->style,"chunk/atom") != 0)
+    error->all(FLERR,"Compute msd/chunk does not use chunk/atom compute");
+}
+
+/* ----------------------------------------------------------------------
+   compute initial COM for each chunk
+   only once on timestep compute is defined, when firstflag = 1
+------------------------------------------------------------------------- */
+
+void ComputeMSDChunk::setup()
+{
+  if (!firstflag) return;
+  firstflag = 0;
+
+  compute_array();
+  for (int i = 0; i < nchunk; i++) {
+    cominit[i][0] = comall[i][0];
+    cominit[i][1] = comall[i][1];
+    cominit[i][2] = comall[i][2];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeMSDChunk::compute_array()
+{
+  int index;
+  double massone;
+  double unwrap[3];
+
+  invoked_array = update->ntimestep;
+
+  // compute chunk/atom assigns atoms to chunk IDs
+  // extract ichunk index vector from compute
+  // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms
+
+  int n = cchunk->setup_chunks();
+  cchunk->compute_ichunk();
+  int *ichunk = cchunk->ichunk;
+
+  // first time call, allocate per-chunk arrays
+  // thereafter, require nchunk remain the same
+
+  if (firstflag) allocate(n);
+  else if (n != nchunk) 
+    error->all(FLERR,"Compute msd/chunk nchunk is not static");
+
+  // zero local per-chunk values
+
+  for (int i = 0; i < nchunk; i++) {
+    massproc[i] = 0.0;
+    com[i][0] = com[i][1] = com[i][2] = 0.0;
+  }
+
+  // compute current COM for each chunk
+
+  double **x = atom->x;
+  int *mask = atom->mask;
+  int *type = atom->type;
+  imageint *image = atom->image;
+  double *mass = atom->mass;
+  double *rmass = atom->rmass;
+  int nlocal = atom->nlocal;
+
+  for (int i = 0; i < nlocal; i++)
+    if (mask[i] & groupbit) {
+      index = ichunk[i]-1;
+      if (index < 0) continue;
+      if (rmass) massone = rmass[i];
+      else massone = mass[type[i]];
+      domain->unmap(x[i],image[i],unwrap);
+      massproc[index] += massone;
+      com[index][0] += unwrap[0] * massone;
+      com[index][1] += unwrap[1] * massone;
+      com[index][2] += unwrap[2] * massone;
+    }
+
+  MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world);
+  MPI_Allreduce(&com[0][0],&comall[0][0],3*nchunk,MPI_DOUBLE,MPI_SUM,world);
+
+  for (int i = 0; i < nchunk; i++) {
+    comall[i][0] /= masstotal[i];
+    comall[i][1] /= masstotal[i];
+    comall[i][2] /= masstotal[i];
+  }
+
+  // MSD is difference between current and initial COM
+  // cominit does not yet exist when called from constructor
+
+  if (firstflag) return;
+
+  double dx,dy,dz;
+
+  for (int i = 0; i < nchunk; i++) {
+    dx = comall[i][0] - cominit[i][0];
+    dy = comall[i][1] - cominit[i][1];
+    dz = comall[i][2] - cominit[i][2];
+    msd[i][0] = dx*dx;
+    msd[i][1] = dy*dy;
+    msd[i][2] = dz*dz;
+    msd[i][3] = dx*dx + dy*dy + dz*dz;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   lock methods: called by fix ave/time
+   these methods insure vector/array size is locked for Nfreq epoch
+     by passing lock info along to compute chunk/atom
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   increment lock counter
+------------------------------------------------------------------------- */
+
+void ComputeMSDChunk::lock_enable()
+{
+  cchunk->lockcount++;
+}
+
+/* ----------------------------------------------------------------------
+   decrement lock counter in compute chunk/atom, it if still exists
+------------------------------------------------------------------------- */
+
+void ComputeMSDChunk::lock_disable()
+{
+  int icompute = modify->find_compute(idchunk);
+  if (icompute >= 0) {
+    cchunk = (ComputeChunkAtom *) modify->compute[icompute];
+    cchunk->lockcount--;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   calculate and return # of chunks = length of vector/array
+------------------------------------------------------------------------- */
+
+int ComputeMSDChunk::lock_length()
+{
+  nchunk = cchunk->setup_chunks();
+  return nchunk;
+}
+
+/* ----------------------------------------------------------------------
+   set the lock from startstep to stopstep
+------------------------------------------------------------------------- */
+
+void ComputeMSDChunk::lock(Fix *fixptr, bigint startstep, bigint stopstep)
+{
+  cchunk->lock(fixptr,startstep,stopstep);
+}
+
+/* ----------------------------------------------------------------------
+   unset the lock
+------------------------------------------------------------------------- */
+
+void ComputeMSDChunk::unlock(Fix *fixptr)
+{
+  cchunk->unlock(fixptr);
+}
+
+/* ----------------------------------------------------------------------
+   one-time allocate of per-chunk arrays
+------------------------------------------------------------------------- */
+
+void ComputeMSDChunk::allocate(int n)
+{
+  size_array_rows = nchunk = n;
+  memory->create(massproc,nchunk,"msd/chunk:massproc");
+  memory->create(masstotal,nchunk,"msd/chunk:masstotal");
+  memory->create(com,nchunk,3,"msd/chunk:com");
+  memory->create(comall,nchunk,3,"msd/chunk:comall");
+  memory->create(cominit,nchunk,3,"msd/chunk:cominit");
+  memory->create(msd,nchunk,4,"msd/chunk:msd");
+  array = msd;
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local data
+------------------------------------------------------------------------- */
+
+double ComputeMSDChunk::memory_usage()
+{
+  double bytes = (bigint) nchunk * 2 * sizeof(double);
+  bytes += (bigint) nchunk * 3*3 * sizeof(double);
+  bytes += (bigint) nchunk * 4 * sizeof(double);
+  return bytes;
+}
diff --git a/src/compute_msd_molecule.h b/src/compute_msd_chunk.h
similarity index 68%
rename from src/compute_msd_molecule.h
rename to src/compute_msd_chunk.h
index 454dfe42a8..8562aa976e 100644
--- a/src/compute_msd_molecule.h
+++ b/src/compute_msd_chunk.h
@@ -13,33 +13,45 @@
 
 #ifdef COMPUTE_CLASS
 
-ComputeStyle(msd/molecule,ComputeMSDMolecule)
+ComputeStyle(msd/chunk,ComputeMSDChunk)
 
 #else
 
-#ifndef LMP_COMPUTE_MSD_MOLECULE_H
-#define LMP_COMPUTE_MSD_MOLECULE_H
+#ifndef LMP_COMPUTE_MSD_CHUNK_H
+#define LMP_COMPUTE_MSD_CHUNK_H
 
 #include "compute.h"
 
 namespace LAMMPS_NS {
 
-class ComputeMSDMolecule : public Compute {
+class ComputeMSDChunk : public Compute {
  public:
-  ComputeMSDMolecule(class LAMMPS *, int, char **);
-  ~ComputeMSDMolecule();
+  ComputeMSDChunk(class LAMMPS *, int, char **);
+  ~ComputeMSDChunk();
   void init();
+  void setup();
   void compute_array();
+
+  void lock_enable();
+  void lock_disable();
+  int lock_length();
+  void lock(class Fix *, bigint, bigint);
+  void unlock(class Fix *);
+
   double memory_usage();
 
  private:
-  int nmolecules;
-  tagint idlo,idhi;
-  int firstflag;
+  int nchunk;
+  char *idchunk;
+  class ComputeChunkAtom *cchunk;
 
   double *massproc,*masstotal;
   double **com,**comall,**cominit;
   double **msd;
+
+  int firstflag;
+
+  void allocate(int);
 };
 
 }
@@ -55,11 +67,11 @@ Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
 
-E: Compute msd/molecule requires molecular atom style
+E: Compute com/molecule requires molecular atom style
 
 Self-explanatory.
 
-E: Molecule count changed in compute msd/molecule
+E: Molecule count changed in compute com/molecule
 
 Number of molecules must remain constant over time.
 
diff --git a/src/compute_msd_molecule.cpp b/src/compute_msd_molecule.cpp
deleted file mode 100644
index 515436ba3a..0000000000
--- a/src/compute_msd_molecule.cpp
+++ /dev/null
@@ -1,181 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#include "compute_msd_molecule.h"
-#include "atom.h"
-#include "update.h"
-#include "domain.h"
-#include "memory.h"
-#include "error.h"
-
-using namespace LAMMPS_NS;
-
-/* ---------------------------------------------------------------------- */
-
-ComputeMSDMolecule::ComputeMSDMolecule(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg)
-{
-  if (narg != 3) error->all(FLERR,"Illegal compute msd/molecule command");
-
-  if (atom->molecular == 0)
-    error->all(FLERR,"Compute msd/molecule requires molecular atom style");
-
-  array_flag = 1;
-  size_array_cols = 4;
-  extarray = 0;
-
-  // setup molecule-based data and initial COM positions
-
-  nmolecules = molecules_in_group(idlo,idhi);
-  size_array_rows = nmolecules;
-
-  memory->create(massproc,nmolecules,"msd/molecule:massproc");
-  memory->create(masstotal,nmolecules,"msd/molecule:masstotal");
-  memory->create(com,nmolecules,3,"msd/molecule:com");
-  memory->create(comall,nmolecules,3,"msd/molecule:comall");
-  memory->create(cominit,nmolecules,3,"msd/molecule:cominit");
-  memory->create(msd,nmolecules,4,"msd/molecule:msd");
-  array = msd;
-
-  // compute masstotal for each molecule
-
-  int *mask = atom->mask;
-  tagint *molecule = atom->molecule;
-  int *type = atom->type;
-  double *mass = atom->mass;
-  double *rmass = atom->rmass;
-  int nlocal = atom->nlocal;
-
-  tagint imol;
-  double massone;
-
-  for (int i = 0; i < nmolecules; i++) massproc[i] = 0.0;
-
-  for (int i = 0; i < nlocal; i++)
-    if (mask[i] & groupbit) {
-      if (rmass) massone = rmass[i];
-      else massone = mass[type[i]];
-      imol = molecule[i];
-      if (molmap) imol = molmap[imol-idlo];
-      else imol--;
-      massproc[imol] += massone;
-    }
-
-  MPI_Allreduce(massproc,masstotal,nmolecules,MPI_DOUBLE,MPI_SUM,world);
-
-  // compute initial COM for each molecule
-
-  firstflag = 1;
-  compute_array();
-  for (int i = 0; i < nmolecules; i++) {
-    cominit[i][0] = comall[i][0];
-    cominit[i][1] = comall[i][1];
-    cominit[i][2] = comall[i][2];
-  }
-  firstflag = 0;
-}
-
-/* ---------------------------------------------------------------------- */
-
-ComputeMSDMolecule::~ComputeMSDMolecule()
-{
-  memory->destroy(massproc);
-  memory->destroy(masstotal);
-  memory->destroy(com);
-  memory->destroy(comall);
-  memory->destroy(cominit);
-  memory->destroy(msd);
-}
-
-/* ---------------------------------------------------------------------- */
-
-void ComputeMSDMolecule::init()
-{
-  int ntmp = molecules_in_group(idlo,idhi);
-  if (ntmp != nmolecules)
-    error->all(FLERR,"Molecule count changed in compute msd/molecule");
-}
-
-/* ---------------------------------------------------------------------- */
-
-void ComputeMSDMolecule::compute_array()
-{
-  tagint imol;
-  double dx,dy,dz,massone;
-  double unwrap[3];
-
-  invoked_array = update->ntimestep;
-
-  // compute current COM positions
-
-  for (int i = 0; i < nmolecules; i++)
-    com[i][0] = com[i][1] = com[i][2] = 0.0;
-
-  double **x = atom->x;
-  int *mask = atom->mask;
-  tagint *molecule = atom->molecule;
-  int *type = atom->type;
-  imageint *image = atom->image;
-  double *mass = atom->mass;
-  double *rmass = atom->rmass;
-  int nlocal = atom->nlocal;
-
-  for (int i = 0; i < nlocal; i++)
-    if (mask[i] & groupbit) {
-      imol = molecule[i];
-      if (molmap) imol = molmap[imol-idlo];
-      else imol--;
-      domain->unmap(x[i],image[i],unwrap);
-      if (rmass) massone = rmass[i];
-      else massone = mass[type[i]];
-      com[imol][0] += unwrap[0] * massone;
-      com[imol][1] += unwrap[1] * massone;
-      com[imol][2] += unwrap[2] * massone;
-    }
-
-  MPI_Allreduce(&com[0][0],&comall[0][0],3*nmolecules,
-                MPI_DOUBLE,MPI_SUM,world);
-  for (int i = 0; i < nmolecules; i++) {
-    comall[i][0] /= masstotal[i];
-    comall[i][1] /= masstotal[i];
-    comall[i][2] /= masstotal[i];
-  }
-
-  // MSD is difference between current and initial COM
-  // cominit does not yet exist when called from constructor
-
-  if (firstflag) return;
-
-  for (int i = 0; i < nmolecules; i++) {
-    dx = comall[i][0] - cominit[i][0];
-    dy = comall[i][1] - cominit[i][1];
-    dz = comall[i][2] - cominit[i][2];
-    msd[i][0] = dx*dx;
-    msd[i][1] = dy*dy;
-    msd[i][2] = dz*dz;
-    msd[i][3] = dx*dx + dy*dy + dz*dz;
-  }
-}
-
-/* ----------------------------------------------------------------------
-   memory usage of local data
-------------------------------------------------------------------------- */
-
-double ComputeMSDMolecule::memory_usage()
-{
-  double bytes = (bigint) nmolecules * 2 * sizeof(double);
-  if (molmap) bytes += (idhi-idlo+1) * sizeof(int);
-  bytes += (bigint) nmolecules * 2*3 * sizeof(double);
-  bytes += (bigint) nmolecules * 4 * sizeof(double);
-  return bytes;
-}
diff --git a/src/compute_property_chunk.cpp b/src/compute_property_chunk.cpp
new file mode 100644
index 0000000000..9f61657716
--- /dev/null
+++ b/src/compute_property_chunk.cpp
@@ -0,0 +1,335 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "string.h"
+#include "compute_property_chunk.h"
+#include "atom.h"
+#include "update.h"
+#include "modify.h"
+#include "compute_chunk_atom.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+ComputePropertyChunk::ComputePropertyChunk(LAMMPS *lmp, int narg, char **arg) :
+  Compute(lmp, narg, arg)
+{
+  if (narg < 5) error->all(FLERR,"Illegal compute property/chunk command");
+
+  // ID of compute chunk/atom
+
+  int n = strlen(arg[3]) + 1;
+  idchunk = new char[n];
+  strcpy(idchunk,arg[3]);
+
+  init();
+
+  // parse values
+
+  nvalues = narg - 4;
+  pack_choice = new FnPtrPack[nvalues];
+  countflag = 0;
+
+  int i;
+  for (int iarg = 4; iarg < narg; iarg++) {
+    i = iarg-4;
+
+    if (strcmp(arg[iarg],"count") == 0) {
+      pack_choice[i] = &ComputePropertyChunk::pack_count;
+      countflag = 1;
+    } else if (strcmp(arg[iarg],"id") == 0) {
+      if (!cchunk->compress) 
+	error->all(FLERR,"Compute chunk/atom stores no IDs for "
+                   "compute property/chunk");
+      pack_choice[i] = &ComputePropertyChunk::pack_id;
+    } else if (strcmp(arg[iarg],"coord1") == 0) {
+      if (cchunk->ncoord < 1)
+	error->all(FLERR,"Compute chunk/atom stores no coord1 for "
+                   "compute property/chunk");
+      pack_choice[i] = &ComputePropertyChunk::pack_coord1;
+    } else if (strcmp(arg[iarg],"coord2") == 0) {
+      if (cchunk->ncoord < 2)
+	error->all(FLERR,"Compute chunk/atom stores no coord2 for "
+                   "compute property/chunk");
+      pack_choice[i] = &ComputePropertyChunk::pack_coord2;
+    } else if (strcmp(arg[iarg],"coord3") == 0) {
+      if (cchunk->ncoord < 3)
+	error->all(FLERR,"Compute chunk/atom stores no coord3 for "
+                   "compute property/chunk");
+      pack_choice[i] = &ComputePropertyChunk::pack_coord3;
+    } else error->all(FLERR,
+                    "Invalid keyword in compute property/chunk command");
+  }
+
+  // initialization
+
+  nchunk = 1;
+  maxchunk = 0;
+  vector = NULL;
+  array = NULL;
+  count_one = count_all = NULL;
+  allocate();
+
+  if (nvalues == 1) {
+    vector_flag = 1;
+    size_vector = 0;
+    size_vector_variable = 1;
+    extvector = 0;
+  } else {
+    array_flag = 1;
+    size_array_cols = nvalues;
+    size_array_rows = 0;
+    size_array_rows_variable = 1;
+    extarray = 0;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputePropertyChunk::~ComputePropertyChunk()
+{
+  delete [] idchunk;
+  delete [] pack_choice;
+  memory->destroy(vector);
+  memory->destroy(array);
+  memory->destroy(count_one);
+  memory->destroy(count_all);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePropertyChunk::init()
+{
+  int icompute = modify->find_compute(idchunk);
+  if (icompute < 0)
+    error->all(FLERR,"Chunk/atom compute does not exist for "
+               "compute property/chunk");
+  cchunk = (ComputeChunkAtom *) modify->compute[icompute];
+  if (strcmp(cchunk->style,"chunk/atom") != 0)
+    error->all(FLERR,"Compute property/chunk does not use chunk/atom compute");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePropertyChunk::compute_vector()
+{
+  invoked_vector = update->ntimestep;
+
+  // compute chunk/atom assigns atoms to chunk IDs
+  // if need count, extract ichunk index vector from compute
+  // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms
+
+  nchunk = cchunk->setup_chunks();
+  if (nchunk > maxchunk) allocate();
+
+  if (countflag) {
+    cchunk->compute_ichunk();
+    ichunk = cchunk->ichunk;
+  }
+
+  // fill vector
+
+  buf = vector;
+  (this->*pack_choice[0])(0);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePropertyChunk::compute_array()
+{
+  invoked_array = update->ntimestep;
+
+  // compute chunk/atom assigns atoms to chunk IDs
+  // if need count, extract ichunk index vector from compute
+  // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms
+
+  nchunk = cchunk->setup_chunks();
+  if (nchunk > maxchunk) allocate();
+
+  if (countflag) {
+    cchunk->compute_ichunk();
+    ichunk = cchunk->ichunk;
+  }
+
+  // fill array
+
+  if (array) buf = &array[0][0];
+  for (int n = 0; n < nvalues; n++)
+    (this->*pack_choice[n])(n);
+}
+
+/* ----------------------------------------------------------------------
+   lock methods: called by fix ave/time
+   these methods insure vector/array size is locked for Nfreq epoch
+     by passing lock info along to compute chunk/atom
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   increment lock counter
+------------------------------------------------------------------------- */
+
+void ComputePropertyChunk::lock_enable()
+{
+  cchunk->lockcount++;
+}
+
+/* ----------------------------------------------------------------------
+   decrement lock counter in compute chunk/atom, it if still exists
+------------------------------------------------------------------------- */
+
+void ComputePropertyChunk::lock_disable()
+{
+  int icompute = modify->find_compute(idchunk);
+  if (icompute >= 0) {
+    cchunk = (ComputeChunkAtom *) modify->compute[icompute];
+    cchunk->lockcount--;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   calculate and return # of chunks = length of vector/array
+------------------------------------------------------------------------- */
+
+int ComputePropertyChunk::lock_length()
+{
+  nchunk = cchunk->setup_chunks();
+  return nchunk;
+}
+
+/* ----------------------------------------------------------------------
+   set the lock from startstep to stopstep
+------------------------------------------------------------------------- */
+
+void ComputePropertyChunk::lock(Fix *fixptr, bigint startstep, bigint stopstep)
+{
+  cchunk->lock(fixptr,startstep,stopstep);
+}
+
+/* ----------------------------------------------------------------------
+   unset the lock
+------------------------------------------------------------------------- */
+
+void ComputePropertyChunk::unlock(Fix *fixptr)
+{
+  cchunk->unlock(fixptr);
+}
+
+/* ----------------------------------------------------------------------
+   free and reallocate per-chunk arrays
+------------------------------------------------------------------------- */
+
+void ComputePropertyChunk::allocate()
+{
+  memory->destroy(vector);
+  memory->destroy(array);
+  memory->destroy(count_one);
+  memory->destroy(count_all);
+  size_array_rows = maxchunk = nchunk;
+  if (nvalues == 1) memory->create(vector,maxchunk,"property/chunk:vector");
+  else memory->create(array,maxchunk,nvalues,"property/chunk:array");
+  if (countflag) {
+    memory->create(count_one,maxchunk,"property/chunk:count_one");
+    memory->create(count_one,maxchunk,"property/chunk:count_all");
+  }
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local data
+------------------------------------------------------------------------- */
+
+double ComputePropertyChunk::memory_usage()
+{
+  double bytes = (bigint) nchunk * nvalues * sizeof(double);
+  if (countflag) bytes += (bigint) nchunk * 2 * sizeof(int);
+  return bytes;
+}
+
+
+/* ----------------------------------------------------------------------
+   one method for every keyword compute property/chunk can output
+   the property is packed into buf starting at n with stride nvalues
+   customize a new keyword by adding a method
+------------------------------------------------------------------------- */
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePropertyChunk::pack_count(int n)
+{
+  int index;
+
+  for (int m = 0; m < nchunk; m++) count_one[m] = 0;
+
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  for (int i = 0; i < nlocal; i++) {
+    if (mask[i] & groupbit) {
+      index = ichunk[i]-1;
+      if (index < 0) continue;
+      count_one[index]++;
+    }
+  }
+
+  MPI_Allreduce(count_one,count_all,nchunk,MPI_INT,MPI_SUM,world);
+
+  for (int m = 0; m < nchunk; m++) {
+    buf[n] = count_all[m];
+    n += nvalues;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePropertyChunk::pack_id(int n)
+{
+  int *origID = cchunk->chunkID;
+  for (int m = 0; m < nchunk; m++) {
+    buf[n] = origID[m];
+    n += nvalues;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePropertyChunk::pack_coord1(int n)
+{
+  double **coord = cchunk->coord;
+  for (int m = 0; m < nchunk; m++) {
+    buf[n] = coord[m][0];
+    n += nvalues;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePropertyChunk::pack_coord2(int n)
+{
+  double **coord = cchunk->coord;
+  for (int m = 0; m < nchunk; m++) {
+    buf[n] = coord[m][1];
+    n += nvalues;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePropertyChunk::pack_coord3(int n)
+{
+  double **coord = cchunk->coord;
+  for (int m = 0; m < nchunk; m++) {
+    buf[n] = coord[m][2];
+    n += nvalues;
+  }
+}
diff --git a/src/compute_property_molecule.h b/src/compute_property_chunk.h
similarity index 67%
rename from src/compute_property_molecule.h
rename to src/compute_property_chunk.h
index c810c3231b..21e9078d5d 100644
--- a/src/compute_property_molecule.h
+++ b/src/compute_property_chunk.h
@@ -13,37 +13,53 @@
 
 #ifdef COMPUTE_CLASS
 
-ComputeStyle(property/molecule,ComputePropertyMolecule)
+ComputeStyle(property/chunk,ComputePropertyChunk)
 
 #else
 
-#ifndef LMP_COMPUTE_PROPERTY_MOLECULE_H
-#define LMP_COMPUTE_PROPERTY_MOLECULE_H
+#ifndef LMP_COMPUTE_CHUNK_MOLECULE_H
+#define LMP_COMPUTE_CHUNK_MOLECULE_H
 
 #include "compute.h"
 
 namespace LAMMPS_NS {
 
-class ComputePropertyMolecule : public Compute {
+class ComputePropertyChunk : public Compute {
  public:
-  ComputePropertyMolecule(class LAMMPS *, int, char **);
-  ~ComputePropertyMolecule();
+  ComputePropertyChunk(class LAMMPS *, int, char **);
+  ~ComputePropertyChunk();
   void init();
   void compute_vector();
   void compute_array();
+
+  void lock_enable();
+  void lock_disable();
+  int lock_length();
+  void lock(class Fix *, bigint, bigint);
+  void unlock(class Fix *);
+
   double memory_usage();
 
  private:
-  int nvalues,nmolecules;
-  tagint idlo,idhi;
+  int nchunk,maxchunk;
+  char *idchunk;
+  class ComputeChunkAtom *cchunk;
+  int *ichunk;
 
+  int nvalues,countflag;
   double *buf;
+  int *count_one,*count_all;
+
+  void allocate();
 
-  typedef void (ComputePropertyMolecule::*FnPtrPack)(int);
+  typedef void (ComputePropertyChunk::*FnPtrPack)(int);
   FnPtrPack *pack_choice;              // ptrs to pack functions
 
-  void pack_mol(int);
   void pack_count(int);
+  void pack_id(int);
+  void pack_coord1(int);
+  void pack_coord2(int);
+  void pack_coord3(int);
 };
 
 }
diff --git a/src/compute_property_molecule.cpp b/src/compute_property_molecule.cpp
deleted file mode 100644
index dafe2db680..0000000000
--- a/src/compute_property_molecule.cpp
+++ /dev/null
@@ -1,173 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#include "string.h"
-#include "compute_property_molecule.h"
-#include "atom.h"
-#include "update.h"
-#include "memory.h"
-#include "error.h"
-
-using namespace LAMMPS_NS;
-
-/* ---------------------------------------------------------------------- */
-
-ComputePropertyMolecule::
-ComputePropertyMolecule(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg)
-{
-  if (narg < 4) error->all(FLERR,"Illegal compute property/molecule command");
-
-  if (atom->molecular == 0)
-    error->all(FLERR,"Compute property/molecule requires molecular atom style");
-
-  nvalues = narg - 3;
-
-  pack_choice = new FnPtrPack[nvalues];
-
-  int i;
-  for (int iarg = 3; iarg < narg; iarg++) {
-    i = iarg-3;
-
-    if (strcmp(arg[iarg],"mol") == 0)
-      pack_choice[i] = &ComputePropertyMolecule::pack_mol;
-    else if (strcmp(arg[iarg],"count") == 0)
-      pack_choice[i] = &ComputePropertyMolecule::pack_count;
-    else error->all(FLERR,
-                    "Invalid keyword in compute property/molecule command");
-  }
-
-  // setup molecule-based data
-
-  nmolecules = molecules_in_group(idlo,idhi);
-
-  vector = NULL;
-  array = NULL;
-
-  if (nvalues == 1) {
-    memory->create(vector,nmolecules,"property/molecule:vector");
-    vector_flag = 1;
-    size_vector = nmolecules;
-    extvector = 0;
-  } else {
-    memory->create(array,nmolecules,nvalues,"property/molecule:array");
-    array_flag = 1;
-    size_array_rows = nmolecules;
-    size_array_cols = nvalues;
-    extarray = 0;
-  }
-
-  // fill vector or array with molecule values
-
-  if (nvalues == 1) {
-    buf = vector;
-    (this->*pack_choice[0])(0);
-  } else {
-    if (array) buf = &array[0][0];
-    for (int n = 0; n < nvalues; n++)
-      (this->*pack_choice[n])(n);
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-ComputePropertyMolecule::~ComputePropertyMolecule()
-{
-  delete [] pack_choice;
-  memory->destroy(vector);
-  memory->destroy(array);
-}
-
-/* ---------------------------------------------------------------------- */
-
-void ComputePropertyMolecule::init()
-{
-  int ntmp = molecules_in_group(idlo,idhi);
-  if (ntmp != nmolecules)
-    error->all(FLERR,"Molecule count changed in compute property/molecule");
-}
-
-/* ---------------------------------------------------------------------- */
-
-void ComputePropertyMolecule::compute_vector()
-{
-  invoked_vector = update->ntimestep;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void ComputePropertyMolecule::compute_array()
-{
-  invoked_array = update->ntimestep;
-}
-
-/* ----------------------------------------------------------------------
-   memory usage of local data
-------------------------------------------------------------------------- */
-
-double ComputePropertyMolecule::memory_usage()
-{
-  double bytes = (bigint) nmolecules * nvalues * sizeof(double);
-  if (molmap) bytes += (idhi-idlo+1) * sizeof(int);
-  return bytes;
-}
-
-/* ----------------------------------------------------------------------
-   one method for every keyword compute property/molecule can output
-   the atom property is packed into buf starting at n with stride nvalues
-   customize a new keyword by adding a method
-------------------------------------------------------------------------- */
-
-void ComputePropertyMolecule::pack_mol(int n)
-{
-  for (tagint m = idlo; m <= idhi; m++)
-    if (molmap == NULL || molmap[m-idlo] >= 0) {
-      buf[n] = m;
-      n += nvalues;
-    }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void ComputePropertyMolecule::pack_count(int n)
-{
-  int i,m;
-  tagint imol;
-
-  int *count_one = new int[nmolecules];
-  for (m = 0; m < nmolecules; m++) count_one[m] = 0;
-
-  tagint *molecule = atom->molecule;
-  int *mask = atom->mask;
-  int nlocal = atom->nlocal;
-
-  for (i = 0; i < nlocal; i++)
-    if (mask[i] & groupbit) {
-      imol = molecule[i];
-      if (molmap) imol = molmap[imol-idlo];
-      else imol--;
-      count_one[imol]++;
-    }
-
-  int *count_all = new int[nmolecules];
-  MPI_Allreduce(count_one,count_all,nmolecules,MPI_INT,MPI_SUM,world);
-
-  for (m = 0; m < nmolecules; m++)
-    if (molmap == NULL || molmap[m] >= 0) {
-      buf[n] = count_all[m];
-      n += nvalues;
-    }
-
-  delete [] count_one;
-  delete [] count_all;
-}
diff --git a/src/compute_temp_chunk.cpp b/src/compute_temp_chunk.cpp
new file mode 100644
index 0000000000..66b16ad2e4
--- /dev/null
+++ b/src/compute_temp_chunk.cpp
@@ -0,0 +1,407 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "string.h"
+#include "compute_temp_chunk.h"
+#include "atom.h"
+#include "update.h"
+#include "force.h"
+#include "modify.h"
+#include "compute_chunk_atom.h"
+#include "domain.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+ComputeTempChunk::ComputeTempChunk(LAMMPS *lmp, int narg, char **arg) :
+  Compute(lmp, narg, arg)
+{
+  if (narg < 4) error->all(FLERR,"Illegal compute temp/chunk command");
+
+  vector_flag = 1;
+  size_vector = 1;
+  size_vector_variable = 1;
+  extvector = 0;
+
+  // ID of compute chunk/atom
+
+  int n = strlen(arg[3]) + 1;
+  idchunk = new char[n];
+  strcpy(idchunk,arg[3]);
+
+  biasflag = 0;
+  init();
+
+  // optional args
+
+  comflag = 0;
+  biasflag = 0;
+  id_bias = NULL;
+  adof = domain->dimension;
+  cdof = 0.0;
+
+  int iarg = 4;
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"com") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute temp/chunk command");
+      if (strcmp(arg[iarg+1],"yes") == 0) comflag = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) comflag = 0;
+      else error->all(FLERR,"Illegal compute temp/chunk command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"bias") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute temp/chunk command");
+      biasflag = 1;
+      int n = strlen(arg[iarg+1]) + 1;
+      id_bias = new char[n];
+      strcpy(id_bias,arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"adof") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute temp/chunk command");
+      adof = force->numeric(FLERR,arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"cdof") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute temp/chunk command");
+      cdof = force->numeric(FLERR,arg[iarg+1]);
+      iarg += 2;
+    } else error->all(FLERR,"Illegal compute temp/chunk command");
+  }
+
+  if (comflag && biasflag)
+    error->all(FLERR,"Cannot use both com and bias with compute temp/chunk");
+
+  // error check on bias compute
+
+  if (biasflag) {
+    int i = modify->find_compute(id_bias);
+    if (i < 0)
+      error->all(FLERR,"Could not find compute ID for temperature bias");
+    tbias = modify->compute[i];
+    if (tbias->tempflag == 0)
+      error->all(FLERR,"Bias compute does not calculate temperature");
+    if (tbias->tempbias == 0)
+      error->all(FLERR,"Bias compute does not calculate a velocity bias");
+  }
+
+  // chunk-based data
+
+  nchunk = 1;
+  maxchunk = 0;
+  ke = keall = NULL;
+  count = countall = NULL;
+  massproc = masstotal = NULL;
+  vcm = vcmall = NULL;
+  allocate();
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeTempChunk::~ComputeTempChunk()
+{
+  delete [] idchunk;
+  delete [] id_bias;
+  memory->destroy(ke);
+  memory->destroy(keall);
+  memory->destroy(count);
+  memory->destroy(countall);
+  memory->destroy(massproc);
+  memory->destroy(masstotal);
+  memory->destroy(vcm);
+  memory->destroy(vcmall);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeTempChunk::init()
+{
+  int icompute = modify->find_compute(idchunk);
+  if (icompute < 0)
+    error->all(FLERR,"Chunk/atom compute does not exist for "
+               "compute temp/chunk");
+  cchunk = (ComputeChunkAtom *) modify->compute[icompute];
+  if (strcmp(cchunk->style,"chunk/atom") != 0)
+    error->all(FLERR,"Compute temp/chunk does not use chunk/atom compute");
+
+  if (biasflag) {
+    int i = modify->find_compute(id_bias);
+    if (i < 0)
+      error->all(FLERR,"Could not find compute ID for temperature bias");
+    tbias = modify->compute[i];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeTempChunk::compute_vector()
+{
+  int index;
+
+  invoked_vector = update->ntimestep;
+
+  // compute chunk/atom assigns atoms to chunk IDs
+  // extract ichunk index vector from compute
+  // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms
+
+  nchunk = cchunk->setup_chunks();
+  cchunk->compute_ichunk();
+  int *ichunk = cchunk->ichunk;
+
+  if (nchunk > maxchunk) allocate();
+
+  // calculate COM velocity for each chunk
+
+  if (comflag) vcm_compute();
+
+  // remove velocity bias
+
+  if (biasflag) {
+    if (tbias->invoked_scalar != update->ntimestep) tbias->compute_scalar();
+    tbias->remove_bias_all();
+  }
+
+  // zero local per-chunk values
+
+  for (int i = 0; i < nchunk; i++) {
+    count[i] = 0;
+    ke[i] = 0.0;
+  }
+
+  // compute temperature for each chunk
+  // option for removing COM velocity
+
+  double **v = atom->v;
+  double *mass = atom->mass;
+  double *rmass = atom->rmass;
+  int *mask = atom->mask;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+
+  if (!comflag) {
+    if (rmass) {
+      for (int i = 0; i < nlocal; i++)
+        if (mask[i] & groupbit) {
+          index = ichunk[i]-1;
+          if (index < 0) continue;
+          ke[index] += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) * 
+            rmass[i];
+          count[index]++;
+        }
+    } else {
+      for (int i = 0; i < nlocal; i++)
+        if (mask[i] & groupbit) {
+          index = ichunk[i]-1;
+          if (index < 0) continue;
+          ke[index] += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) *
+            mass[type[i]];
+          count[index]++;
+      }
+    }
+
+  } else {
+    double vx,vy,vz;
+    if (rmass) {
+      for (int i = 0; i < nlocal; i++)
+        if (mask[i] & groupbit) {
+          index = ichunk[i]-1;
+          if (index < 0) continue;
+          vx = v[i][0] - vcmall[index][0];
+          vy = v[i][1] - vcmall[index][1];
+          vz = v[i][2] - vcmall[index][2];
+          ke[index] += (vx*vx + vy*vy + vz*vz) * rmass[i];
+          count[index]++;
+        }
+    } else {
+      for (int i = 0; i < nlocal; i++)
+        if (mask[i] & groupbit) {
+          index = ichunk[i]-1;
+          if (index < 0) continue;
+          vx = v[i][0] - vcmall[index][0];
+          vy = v[i][1] - vcmall[index][1];
+          vz = v[i][2] - vcmall[index][2];
+          ke[index] += (vx*vx + vy*vy + vz*vz) * mass[type[i]];
+          count[index]++;
+      }
+    }
+  }
+
+  MPI_Allreduce(ke,keall,nchunk,MPI_DOUBLE,MPI_SUM,world);
+  MPI_Allreduce(count,countall,nchunk,MPI_INT,MPI_SUM,world);
+
+  // restore velocity bias
+
+  if (biasflag) tbias->restore_bias_all();
+
+  // normalize temperatures by per-chunk DOF
+
+  double dof,tfactor;
+  double mvv2e = force->mvv2e;
+  double boltz = force->boltz;
+
+  for (int i = 0; i < nchunk; i++) {
+    dof = cdof + adof*countall[i];
+    if (dof > 0.0) tfactor = mvv2e / (dof * boltz);
+    else tfactor = 0.0;
+    keall[i] *= tfactor;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   calculate velocity of COM for each chunk
+------------------------------------------------------------------------- */
+
+void ComputeTempChunk::vcm_compute()
+{
+  int index;
+  double massone;
+
+  int *ichunk = cchunk->ichunk;
+
+  for (int i = 0; i < nchunk; i++) {
+    vcm[i][0] = vcm[i][1] = vcm[i][2] = 0.0;
+    massproc[i] = 0.0;
+  }
+
+  double **v = atom->v;
+  int *mask = atom->mask;
+  int *type = atom->type;
+  double *mass = atom->mass;
+  double *rmass = atom->rmass;
+  int nlocal = atom->nlocal;
+
+  for (int i = 0; i < nlocal; i++)
+    if (mask[i] & groupbit) {
+      index = ichunk[i]-1;
+      if (index < 0) continue;
+      if (rmass) massone = rmass[i];
+      else massone = mass[type[i]];
+      vcm[index][0] += v[i][0] * massone;
+      vcm[index][1] += v[i][1] * massone;
+      vcm[index][2] += v[i][2] * massone;
+      massproc[index] += massone;
+    }
+
+  MPI_Allreduce(&vcm[0][0],&vcmall[0][0],3*nchunk,MPI_DOUBLE,MPI_SUM,world);
+  MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world);
+
+  for (int i = 0; i < nchunk; i++) {
+    vcmall[i][0] /= masstotal[i];
+    vcmall[i][1] /= masstotal[i];
+    vcmall[i][2] /= masstotal[i];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   lock methods: called by fix ave/time
+   these methods insure vector/array size is locked for Nfreq epoch
+     by passing lock info along to compute chunk/atom
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   increment lock counter
+------------------------------------------------------------------------- */
+
+void ComputeTempChunk::lock_enable()
+{
+  cchunk->lockcount++;
+}
+
+/* ----------------------------------------------------------------------
+   decrement lock counter in compute chunk/atom, it if still exists
+------------------------------------------------------------------------- */
+
+void ComputeTempChunk::lock_disable()
+{
+  int icompute = modify->find_compute(idchunk);
+  if (icompute >= 0) {
+    cchunk = (ComputeChunkAtom *) modify->compute[icompute];
+    cchunk->lockcount--;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   calculate and return # of chunks = length of vector/array
+------------------------------------------------------------------------- */
+
+int ComputeTempChunk::lock_length()
+{
+  nchunk = cchunk->setup_chunks();
+  return nchunk;
+}
+
+/* ----------------------------------------------------------------------
+   set the lock from startstep to stopstep
+------------------------------------------------------------------------- */
+
+void ComputeTempChunk::lock(Fix *fixptr, bigint startstep, bigint stopstep)
+{
+  cchunk->lock(fixptr,startstep,stopstep);
+}
+
+/* ----------------------------------------------------------------------
+   unset the lock
+------------------------------------------------------------------------- */
+
+void ComputeTempChunk::unlock(Fix *fixptr)
+{
+  cchunk->unlock(fixptr);
+}
+
+/* ----------------------------------------------------------------------
+   free and reallocate per-chunk arrays
+------------------------------------------------------------------------- */
+
+void ComputeTempChunk::allocate()
+{
+  memory->destroy(ke);
+  memory->destroy(keall);
+  memory->destroy(count);
+  memory->destroy(countall);
+  size_vector = maxchunk = nchunk;
+  memory->create(ke,maxchunk,"temp/chunk:ke");
+  memory->create(keall,maxchunk,"temp/chunk:keall");
+  memory->create(count,maxchunk,"temp/chunk:count");
+  memory->create(countall,maxchunk,"temp/chunk:countall");
+  vector = keall;
+
+  if (comflag) {
+    memory->destroy(massproc);
+    memory->destroy(masstotal);
+    memory->destroy(vcm);
+    memory->destroy(vcmall);
+    memory->create(massproc,maxchunk,"vcm/chunk:massproc");
+    memory->create(masstotal,maxchunk,"vcm/chunk:masstotal");
+    memory->create(vcm,maxchunk,3,"vcm/chunk:vcm");
+    memory->create(vcmall,maxchunk,3,"vcm/chunk:vcmall");
+  }
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local data
+------------------------------------------------------------------------- */
+
+double ComputeTempChunk::memory_usage()
+{
+  double bytes = (bigint) maxchunk * 2 * sizeof(double);
+  bytes = (bigint) maxchunk * 2 * sizeof(int);
+  if (comflag) {
+    bytes += (bigint) maxchunk * 2 * sizeof(double);
+    bytes += (bigint) maxchunk * 2*3 * sizeof(double);
+  }
+  return bytes;
+}
diff --git a/src/compute_temp_chunk.h b/src/compute_temp_chunk.h
new file mode 100644
index 0000000000..ddd5e52214
--- /dev/null
+++ b/src/compute_temp_chunk.h
@@ -0,0 +1,80 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+
+ComputeStyle(temp/chunk,ComputeTempChunk)
+
+#else
+
+#ifndef LMP_COMPUTE_TEMP_CHUNK_H
+#define LMP_COMPUTE_TEMP_CHUNK_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputeTempChunk : public Compute {
+ public:
+  ComputeTempChunk(class LAMMPS *, int, char **);
+  ~ComputeTempChunk();
+  void init();
+  void compute_vector();
+
+  void lock_enable();
+  void lock_disable();
+  int lock_length();
+  void lock(class Fix *, bigint, bigint);
+  void unlock(class Fix *);
+
+  double memory_usage();
+
+ private:
+  int nchunk,maxchunk,comflag,biasflag;
+  char *idchunk;
+  class ComputeChunkAtom *cchunk;
+  double adof,cdof;
+  char *id_bias;
+  class Compute *tbias;     // ptr to additional bias compute
+
+  double *ke,*keall;
+  int *count,*countall;
+  double *massproc,*masstotal;
+  double **vcm,**vcmall;
+
+  void vcm_compute();
+  void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Compute com/molecule requires molecular atom style
+
+Self-explanatory.
+
+E: Molecule count changed in compute com/molecule
+
+Number of molecules must remain constant over time.
+
+*/
diff --git a/src/compute_torque_chunk.cpp b/src/compute_torque_chunk.cpp
new file mode 100644
index 0000000000..8b29cc690a
--- /dev/null
+++ b/src/compute_torque_chunk.cpp
@@ -0,0 +1,252 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "string.h"
+#include "compute_torque_chunk.h"
+#include "atom.h"
+#include "update.h"
+#include "modify.h"
+#include "compute_chunk_atom.h"
+#include "domain.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+ComputeTorqueChunk::ComputeTorqueChunk(LAMMPS *lmp, int narg, char **arg) : 
+  Compute(lmp, narg, arg)
+{
+  if (narg != 4) error->all(FLERR,"Illegal compute inertia/chunk command");
+
+  array_flag = 1;
+  size_array_cols = 3;
+  size_array_rows = 0;
+  size_array_rows_variable = 1;
+  extarray = 0;
+
+  // ID of compute chunk/atom
+
+  int n = strlen(arg[6]) + 1;
+  idchunk = new char[n];
+  strcpy(idchunk,arg[6]);
+
+  init();
+
+  // chunk-based data
+
+  nchunk = 1;
+  maxchunk = 0;
+  massproc = masstotal = NULL;
+  com = comall = NULL;
+  torque = torqueall = NULL;
+  allocate();
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeTorqueChunk::~ComputeTorqueChunk()
+{
+  delete [] idchunk;
+  memory->destroy(massproc);
+  memory->destroy(masstotal);
+  memory->destroy(com);
+  memory->destroy(comall);
+  memory->destroy(torque);
+  memory->destroy(torqueall);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeTorqueChunk::init()
+{
+  int icompute = modify->find_compute(idchunk);
+  if (icompute < 0)
+    error->all(FLERR,"Chunk/atom compute does not exist for "
+               "compute torque/chunk");
+  cchunk = (ComputeChunkAtom *) modify->compute[icompute];
+  if (strcmp(cchunk->style,"chunk/atom") != 0)
+    error->all(FLERR,"Compute torque/chunk does not use chunk/atom compute");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeTorqueChunk::compute_array()
+{
+  int i,j,index;
+  double dx,dy,dz,massone;
+  double unwrap[3];
+
+  invoked_array = update->ntimestep;
+
+  // compute chunk/atom assigns atoms to chunk IDs
+  // extract ichunk index vector from compute
+  // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms
+
+  nchunk = cchunk->setup_chunks();
+  cchunk->compute_ichunk();
+  int *ichunk = cchunk->ichunk;
+
+  if (nchunk > maxchunk) allocate();
+
+  // zero local per-chunk values
+
+  for (int i = 0; i < nchunk; i++) {
+    massproc[i] = 0.0;
+    com[i][0] = com[i][1] = com[i][2] = 0.0;
+    torque[i][0] = torque[i][1] = torque[i][2] = 0.0;
+  }
+
+  // compute COM for each chunk
+
+  double **x = atom->x;
+  int *mask = atom->mask;
+  int *type = atom->type;
+  imageint *image = atom->image;
+  double *mass = atom->mass;
+  double *rmass = atom->rmass;
+  int nlocal = atom->nlocal;
+
+  for (int i = 0; i < nlocal; i++)
+    if (mask[i] & groupbit) {
+      index = ichunk[i]-1;
+      if (index < 0) continue;
+      if (rmass) massone = rmass[i];
+      else massone = mass[type[i]];
+      domain->unmap(x[i],image[i],unwrap);
+      massproc[index] += massone;
+      com[index][0] += unwrap[0] * massone;
+      com[index][1] += unwrap[1] * massone;
+      com[index][2] += unwrap[2] * massone;
+    }
+
+  MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world);
+  MPI_Allreduce(&com[0][0],&comall[0][0],3*nchunk,MPI_DOUBLE,MPI_SUM,world);
+
+  for (int i = 0; i < nchunk; i++) {
+    comall[i][0] /= masstotal[i];
+    comall[i][1] /= masstotal[i];
+    comall[i][2] /= masstotal[i];
+  }
+
+  // compute torque on each chunk
+
+  double **f = atom->f;
+
+  for (i = 0; i < nlocal; i++)
+    if (mask[i] & groupbit) {
+      index = ichunk[i]-1;
+      if (index < 0) continue;
+      domain->unmap(x[i],image[i],unwrap);
+      dx = unwrap[0] - comall[index][0];
+      dy = unwrap[1] - comall[index][1];
+      dz = unwrap[2] - comall[index][2];
+      torque[i][0] += dy*f[i][2] - dz*f[i][1];
+      torque[i][1] += dz*f[i][0] - dx*f[i][2];
+      torque[i][2] += dx*f[i][1] - dy*f[i][0];
+    }
+
+  MPI_Allreduce(&torque[0][0],&torqueall[0][0],3*nchunk,
+                MPI_DOUBLE,MPI_SUM,world);
+}
+
+/* ----------------------------------------------------------------------
+   lock methods: called by fix ave/time
+   these methods insure vector/array size is locked for Nfreq epoch
+     by passing lock info along to compute chunk/atom
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   increment lock counter
+------------------------------------------------------------------------- */
+
+void ComputeTorqueChunk::lock_enable()
+{
+  cchunk->lockcount++;
+}
+
+/* ----------------------------------------------------------------------
+   decrement lock counter in compute chunk/atom, it if still exists
+------------------------------------------------------------------------- */
+
+void ComputeTorqueChunk::lock_disable()
+{
+  int icompute = modify->find_compute(idchunk);
+  if (icompute >= 0) {
+    cchunk = (ComputeChunkAtom *) modify->compute[icompute];
+    cchunk->lockcount--;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   calculate and return # of chunks = length of vector/array
+------------------------------------------------------------------------- */
+
+int ComputeTorqueChunk::lock_length()
+{
+  nchunk = cchunk->setup_chunks();
+  return nchunk;
+}
+
+/* ----------------------------------------------------------------------
+   set the lock from startstep to stopstep
+------------------------------------------------------------------------- */
+
+void ComputeTorqueChunk::lock(Fix *fixptr, bigint startstep, bigint stopstep)
+{
+  cchunk->lock(fixptr,startstep,stopstep);
+}
+
+/* ----------------------------------------------------------------------
+   unset the lock
+------------------------------------------------------------------------- */
+
+void ComputeTorqueChunk::unlock(Fix *fixptr)
+{
+  cchunk->unlock(fixptr);
+}
+
+/* ----------------------------------------------------------------------
+   free and reallocate per-chunk arrays
+------------------------------------------------------------------------- */
+
+void ComputeTorqueChunk::allocate()
+{
+  memory->destroy(massproc);
+  memory->destroy(masstotal);
+  memory->destroy(com);
+  memory->destroy(comall);
+  memory->destroy(torque);
+  memory->destroy(torqueall);
+  size_array_rows = maxchunk = nchunk;
+  memory->create(massproc,maxchunk,"torque/chunk:massproc");
+  memory->create(masstotal,maxchunk,"torque/chunk:masstotal");
+  memory->create(com,maxchunk,3,"torque/chunk:com");
+  memory->create(comall,maxchunk,3,"torque/chunk:comall");
+  memory->create(torque,maxchunk,6,"torque/chunk:torque");
+  memory->create(torqueall,maxchunk,6,"torque/chunk:torqueall");
+  array = torqueall;
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local data
+------------------------------------------------------------------------- */
+
+double ComputeTorqueChunk::memory_usage()
+{
+  double bytes = (bigint) maxchunk * 2 * sizeof(double);
+  bytes += (bigint) maxchunk * 2*3 * sizeof(double);
+  bytes += (bigint) maxchunk * 2*3 * sizeof(double);
+  return bytes;
+}
diff --git a/src/compute_torque_chunk.h b/src/compute_torque_chunk.h
new file mode 100644
index 0000000000..2a684939f1
--- /dev/null
+++ b/src/compute_torque_chunk.h
@@ -0,0 +1,75 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+
+ComputeStyle(torque/chunk,ComputeTorqueChunk)
+
+#else
+
+#ifndef LMP_COMPUTE_TORQUE_CHUNK_H
+#define LMP_COMPUTE_TORQUE_CHUNK_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputeTorqueChunk : public Compute {
+ public:
+  ComputeTorqueChunk(class LAMMPS *, int, char **);
+  ~ComputeTorqueChunk();
+  void init();
+  void compute_array();
+
+  void lock_enable();
+  void lock_disable();
+  int lock_length();
+  void lock(class Fix *, bigint, bigint);
+  void unlock(class Fix *);
+
+  double memory_usage();
+
+ private:
+  int nchunk,maxchunk;
+  char *idchunk;
+  class ComputeChunkAtom *cchunk;
+
+  double *massproc,*masstotal;
+  double **com,**comall;
+  double **torque,**torqueall;
+
+  void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Compute inertia/molecule requires molecular atom style
+
+Self-explanatory.
+
+E: Molecule count changed in compute inertia/molecule
+
+Number of molecules must remain constant over time.
+
+*/
diff --git a/src/compute_vcm_chunk.cpp b/src/compute_vcm_chunk.cpp
new file mode 100644
index 0000000000..68e08c7ab3
--- /dev/null
+++ b/src/compute_vcm_chunk.cpp
@@ -0,0 +1,237 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "string.h"
+#include "compute_vcm_chunk.h"
+#include "atom.h"
+#include "update.h"
+#include "modify.h"
+#include "compute_chunk_atom.h"
+#include "domain.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+enum{ONCE,NFREQ,EVERY};
+
+/* ---------------------------------------------------------------------- */
+
+ComputeVCMChunk::ComputeVCMChunk(LAMMPS *lmp, int narg, char **arg) :
+  Compute(lmp, narg, arg)
+{
+  if (narg != 4) error->all(FLERR,"Illegal compute vcm/chunk command");
+
+  array_flag = 1;
+  size_array_cols = 3;
+  size_array_rows = 0;
+  size_array_rows_variable = 1;
+  extarray = 0;
+
+  // ID of compute chunk/atom
+
+  int n = strlen(arg[6]) + 1;
+  idchunk = new char[n];
+  strcpy(idchunk,arg[6]);
+
+  init();
+
+  // chunk-based data
+
+  nchunk = 1;
+  maxchunk = 0;
+  massproc = masstotal = NULL;
+  vcm = vcmall = NULL;
+  allocate();
+
+  firstflag = massneed = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeVCMChunk::~ComputeVCMChunk()
+{
+  delete [] idchunk;
+  memory->destroy(massproc);
+  memory->destroy(masstotal);
+  memory->destroy(vcm);
+  memory->destroy(vcmall);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeVCMChunk::init()
+{
+  int icompute = modify->find_compute(idchunk);
+  if (icompute < 0)
+    error->all(FLERR,"Chunk/atom compute does not exist for compute vcm/chunk");
+  cchunk = (ComputeChunkAtom *) modify->compute[icompute];
+  if (strcmp(cchunk->style,"chunk/atom") != 0)
+    error->all(FLERR,"Compute vcm/chunk does not use chunk/atom compute");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeVCMChunk::setup()
+{
+  // one-time calculation of per-chunk mass
+  // done in setup, so that ComputeChunkAtom::setup() is already called
+
+  if (firstflag && cchunk->idsflag == ONCE) {
+    firstflag = massneed = 0;
+    compute_array();
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeVCMChunk::compute_array()
+{
+  int index;
+  double massone;
+
+  invoked_array = update->ntimestep;
+
+  // compute chunk/atom assigns atoms to chunk IDs
+  // extract ichunk index vector from compute
+  // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms
+
+  nchunk = cchunk->setup_chunks();
+  cchunk->compute_ichunk();
+  int *ichunk = cchunk->ichunk;
+
+  if (nchunk > maxchunk) allocate();
+
+  // zero local per-chunk values
+
+  for (int i = 0; i < nchunk; i++)
+    vcm[i][0] = vcm[i][1] = vcm[i][2] = 0.0;
+  if (massneed) 
+    for (int i = 0; i < nchunk; i++) massproc[i] = 0.0;
+
+  // compute VCM for each chunk
+
+  double **v = atom->v;
+  int *mask = atom->mask;
+  int *type = atom->type;
+  double *mass = atom->mass;
+  double *rmass = atom->rmass;
+  int nlocal = atom->nlocal;
+
+  for (int i = 0; i < nlocal; i++)
+    if (mask[i] & groupbit) {
+      index = ichunk[i]-1;
+      if (index < 0) continue;
+      if (rmass) massone = rmass[i];
+      else massone = mass[type[i]];
+      vcm[index][0] += v[i][0] * massone;
+      vcm[index][1] += v[i][1] * massone;
+      vcm[index][2] += v[i][2] * massone;
+      if (massneed) massproc[index] += massone;
+    }
+
+  MPI_Allreduce(&vcm[0][0],&vcmall[0][0],3*nchunk,MPI_DOUBLE,MPI_SUM,world);
+  if (massneed) 
+    MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world);
+
+  for (int i = 0; i < nchunk; i++) {
+    vcmall[i][0] /= masstotal[i];
+    vcmall[i][1] /= masstotal[i];
+    vcmall[i][2] /= masstotal[i];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   lock methods: called by fix ave/time
+   these methods insure vector/array size is locked for Nfreq epoch
+     by passing lock info along to compute chunk/atom
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   increment lock counter
+------------------------------------------------------------------------- */
+
+void ComputeVCMChunk::lock_enable()
+{
+  cchunk->lockcount++;
+}
+
+/* ----------------------------------------------------------------------
+   decrement lock counter in compute chunk/atom, it if still exists
+------------------------------------------------------------------------- */
+
+void ComputeVCMChunk::lock_disable()
+{
+  int icompute = modify->find_compute(idchunk);
+  if (icompute >= 0) {
+    cchunk = (ComputeChunkAtom *) modify->compute[icompute];
+    cchunk->lockcount--;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   calculate and return # of chunks = length of vector/array
+------------------------------------------------------------------------- */
+
+int ComputeVCMChunk::lock_length()
+{
+  nchunk = cchunk->setup_chunks();
+  return nchunk;
+}
+
+/* ----------------------------------------------------------------------
+   set the lock from startstep to stopstep
+------------------------------------------------------------------------- */
+
+void ComputeVCMChunk::lock(Fix *fixptr, bigint startstep, bigint stopstep)
+{
+  cchunk->lock(fixptr,startstep,stopstep);
+}
+
+/* ----------------------------------------------------------------------
+   unset the lock
+------------------------------------------------------------------------- */
+
+void ComputeVCMChunk::unlock(Fix *fixptr)
+{
+  cchunk->unlock(fixptr);
+}
+
+/* ----------------------------------------------------------------------
+   free and reallocate per-chunk arrays
+------------------------------------------------------------------------- */
+
+void ComputeVCMChunk::allocate()
+{
+  memory->destroy(massproc);
+  memory->destroy(masstotal);
+  memory->destroy(vcm);
+  memory->destroy(vcmall);
+  size_array_rows = maxchunk = nchunk;
+  memory->create(massproc,maxchunk,"vcm/chunk:massproc");
+  memory->create(masstotal,maxchunk,"vcm/chunk:masstotal");
+  memory->create(vcm,maxchunk,3,"vcm/chunk:vcm");
+  memory->create(vcmall,maxchunk,3,"vcm/chunk:vcmall");
+  array = vcmall;
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local data
+------------------------------------------------------------------------- */
+
+double ComputeVCMChunk::memory_usage()
+{
+  double bytes = (bigint) maxchunk * 2 * sizeof(double);
+  bytes += (bigint) maxchunk * 2*3 * sizeof(double);
+  return bytes;
+}
diff --git a/src/compute_vcm_molecule.h b/src/compute_vcm_chunk.h
similarity index 72%
rename from src/compute_vcm_molecule.h
rename to src/compute_vcm_chunk.h
index b5bce320ca..dd49ab8dcf 100644
--- a/src/compute_vcm_molecule.h
+++ b/src/compute_vcm_chunk.h
@@ -13,31 +13,43 @@
 
 #ifdef COMPUTE_CLASS
 
-ComputeStyle(vcm/molecule,ComputeVCMMolecule)
+ComputeStyle(vcm/chunk,ComputeVCMChunk)
 
 #else
 
-#ifndef LMP_COMPUTE_VCM_MOLECULE_H
-#define LMP_COMPUTE_VCM_MOLECULE_H
+#ifndef LMP_COMPUTE_VCM_CHUNK_H
+#define LMP_COMPUTE_VCM_CHUNK_H
 
 #include "compute.h"
 
 namespace LAMMPS_NS {
 
-class ComputeVCMMolecule : public Compute {
+class ComputeVCMChunk : public Compute {
  public:
-  ComputeVCMMolecule(class LAMMPS *, int, char **);
-  ~ComputeVCMMolecule();
+  ComputeVCMChunk(class LAMMPS *, int, char **);
+  ~ComputeVCMChunk();
   void init();
+  void setup();
   void compute_array();
+
+  void lock_enable();
+  void lock_disable();
+  int lock_length();
+  void lock(class Fix *, bigint, bigint);
+  void unlock(class Fix *);
+
   double memory_usage();
 
  private:
-  int nmolecules;
-  tagint idlo,idhi;
+  int nchunk,maxchunk;
+  int firstflag,massneed;
+  char *idchunk;
+  class ComputeChunkAtom *cchunk;
 
   double *massproc,*masstotal;
   double **vcm,**vcmall;
+
+  void allocate();
 };
 
 }
diff --git a/src/compute_vcm_molecule.cpp b/src/compute_vcm_molecule.cpp
deleted file mode 100644
index b61ed75dfc..0000000000
--- a/src/compute_vcm_molecule.cpp
+++ /dev/null
@@ -1,145 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#include "compute_vcm_molecule.h"
-#include "atom.h"
-#include "update.h"
-#include "domain.h"
-#include "memory.h"
-#include "error.h"
-
-using namespace LAMMPS_NS;
-
-/* ---------------------------------------------------------------------- */
-
-ComputeVCMMolecule::ComputeVCMMolecule(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg)
-{
-  if (narg != 3) error->all(FLERR,"Illegal compute vcm/molecule command");
-
-  if (atom->molecular == 0)
-    error->all(FLERR,"Compute vcm/molecule requires molecular atom style");
-
-  array_flag = 1;
-  size_array_cols = 3;
-  extarray = 0;
-
-  // setup molecule-based data
-
-  nmolecules = molecules_in_group(idlo,idhi);
-  size_array_rows = nmolecules;
-
-  memory->create(massproc,nmolecules,"vcm/molecule:massproc");
-  memory->create(masstotal,nmolecules,"vcm/molecule:masstotal");
-  memory->create(vcm,nmolecules,3,"vcm/molecule:vcm");
-  memory->create(vcmall,nmolecules,3,"vcm/molecule:vcmall");
-  array = vcmall;
-
-  // compute masstotal for each molecule
-
-  int *mask = atom->mask;
-  tagint *molecule = atom->molecule;
-  int *type = atom->type;
-  double *mass = atom->mass;
-  double *rmass = atom->rmass;
-  int nlocal = atom->nlocal;
-
-  tagint imol;
-  double massone;
-
-  for (int i = 0; i < nmolecules; i++) massproc[i] = 0.0;
-
-  for (int i = 0; i < nlocal; i++)
-    if (mask[i] & groupbit) {
-      if (rmass) massone = rmass[i];
-      else massone = mass[type[i]];
-      imol = molecule[i];
-      if (molmap) imol = molmap[imol-idlo];
-      else imol--;
-      massproc[imol] += massone;
-    }
-
-  MPI_Allreduce(massproc,masstotal,nmolecules,MPI_DOUBLE,MPI_SUM,world);
-}
-
-/* ---------------------------------------------------------------------- */
-
-ComputeVCMMolecule::~ComputeVCMMolecule()
-{
-  memory->destroy(massproc);
-  memory->destroy(masstotal);
-  memory->destroy(vcm);
-  memory->destroy(vcmall);
-}
-
-/* ---------------------------------------------------------------------- */
-
-void ComputeVCMMolecule::init()
-{
-  int ntmp = molecules_in_group(idlo,idhi);
-  if (ntmp != nmolecules)
-    error->all(FLERR,"Molecule count changed in compute vcm/molecule");
-}
-
-/* ---------------------------------------------------------------------- */
-
-void ComputeVCMMolecule::compute_array()
-{
-  tagint imol;
-  double massone;
-
-  invoked_array = update->ntimestep;
-
-  for (int i = 0; i < nmolecules; i++)
-    vcm[i][0] = vcm[i][1] = vcm[i][2] = 0.0;
-
-  double **v = atom->v;
-  int *mask = atom->mask;
-  tagint *molecule = atom->molecule;
-  int *type = atom->type;
-  double *mass = atom->mass;
-  double *rmass = atom->rmass;
-  int nlocal = atom->nlocal;
-
-  for (int i = 0; i < nlocal; i++)
-    if (mask[i] & groupbit) {
-      if (rmass) massone = rmass[i];
-      else massone = mass[type[i]];
-      imol = molecule[i];
-      if (molmap) imol = molmap[imol-idlo];
-      else imol--;
-      vcm[imol][0] += v[i][0] * massone;
-      vcm[imol][1] += v[i][1] * massone;
-      vcm[imol][2] += v[i][2] * massone;
-    }
-
-  MPI_Allreduce(&vcm[0][0],&vcmall[0][0],3*nmolecules,
-                MPI_DOUBLE,MPI_SUM,world);
-  for (int i = 0; i < nmolecules; i++) {
-    vcmall[i][0] /= masstotal[i];
-    vcmall[i][1] /= masstotal[i];
-    vcmall[i][2] /= masstotal[i];
-  }
-}
-
-/* ----------------------------------------------------------------------
-   memory usage of local data
-------------------------------------------------------------------------- */
-
-double ComputeVCMMolecule::memory_usage()
-{
-  double bytes = (bigint) nmolecules * 2 * sizeof(double);
-  if (molmap) bytes += (idhi-idlo+1) * sizeof(int);
-  bytes += (bigint) nmolecules * 2*3 * sizeof(double);
-  return bytes;
-}
diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp
new file mode 100644
index 0000000000..74380d96e3
--- /dev/null
+++ b/src/fix_ave_chunk.cpp
@@ -0,0 +1,1038 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "string.h"
+#include "fix_ave_chunk.h"
+#include "atom.h"
+#include "update.h"
+#include "force.h"
+#include "domain.h"
+#include "modify.h"
+#include "compute.h"
+#include "compute_chunk_atom.h"
+#include "input.h"
+#include "variable.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+enum{V,F,DENSITY_NUMBER,DENSITY_MASS,MASS,TEMPERATURE,COMPUTE,FIX,VARIABLE};
+enum{SAMPLE,ALL};
+enum{ONE,RUNNING,WINDOW};
+enum{NOSCALE,ATOM};
+
+#define INVOKED_PERATOM 8
+
+/* ---------------------------------------------------------------------- */
+
+FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
+  Fix(lmp, narg, arg)
+{
+  if (narg < 7) error->all(FLERR,"Illegal fix ave/chunk command");
+
+  MPI_Comm_rank(world,&me);
+
+  nevery = force->inumeric(FLERR,arg[3]);
+  nrepeat = force->inumeric(FLERR,arg[4]);
+  nfreq = force->inumeric(FLERR,arg[5]);
+
+  int n = strlen(arg[6]) + 1;
+  idchunk = new char[n];
+  strcpy(idchunk,arg[6]);
+
+  global_freq = nfreq;
+  no_change_box = 1;
+  time_depend = 1;
+
+  // parse values until one isn't recognized
+
+  int iarg = 7;
+  which = new int[narg-iarg];
+  argindex = new int[narg-iarg];
+  ids = new char*[narg-iarg];
+  value2index = new int[narg-iarg];
+  nvalues = 0;
+
+  while (iarg < narg) {
+    ids[nvalues] = NULL;
+
+    if (strcmp(arg[iarg],"vx") == 0) {
+      which[nvalues] = V;
+      argindex[nvalues++] = 0;
+    } else if (strcmp(arg[iarg],"vy") == 0) {
+      which[nvalues] = V;
+      argindex[nvalues++] = 1;
+    } else if (strcmp(arg[iarg],"vz") == 0) {
+      which[nvalues] = V;
+      argindex[nvalues++] = 2;
+
+    } else if (strcmp(arg[iarg],"fx") == 0) {
+      which[nvalues] = F;
+      argindex[nvalues++] = 0;
+    } else if (strcmp(arg[iarg],"fy") == 0) {
+      which[nvalues] = F;
+      argindex[nvalues++] = 1;
+    } else if (strcmp(arg[iarg],"fz") == 0) {
+      which[nvalues] = F;
+      argindex[nvalues++] = 2;
+
+    } else if (strcmp(arg[iarg],"density/number") == 0) {
+      which[nvalues] = DENSITY_NUMBER;
+      argindex[nvalues++] = 0;
+    } else if (strcmp(arg[iarg],"density/mass") == 0) {
+      which[nvalues] = DENSITY_MASS;
+      argindex[nvalues++] = 0;
+    } else if (strcmp(arg[iarg],"mass") == 0) {
+      which[nvalues] = MASS;
+      argindex[nvalues++] = 0;
+    } else if (strcmp(arg[iarg],"temp") == 0) {
+      which[nvalues] = TEMPERATURE;
+      argindex[nvalues++] = 0;
+
+    } else if (strncmp(arg[iarg],"c_",2) == 0 ||
+               strncmp(arg[iarg],"f_",2) == 0 ||
+               strncmp(arg[iarg],"v_",2) == 0) {
+      if (arg[iarg][0] == 'c') which[nvalues] = COMPUTE;
+      else if (arg[iarg][0] == 'f') which[nvalues] = FIX;
+      else if (arg[iarg][0] == 'v') which[nvalues] = VARIABLE;
+
+      int n = strlen(arg[iarg]);
+      char *suffix = new char[n];
+      strcpy(suffix,&arg[iarg][2]);
+
+      char *ptr = strchr(suffix,'[');
+      if (ptr) {
+        if (suffix[strlen(suffix)-1] != ']')
+          error->all(FLERR,"Illegal fix ave/chunk command");
+        argindex[nvalues] = atoi(ptr+1);
+        *ptr = '\0';
+      } else argindex[nvalues] = 0;
+
+      n = strlen(suffix) + 1;
+      ids[nvalues] = new char[n];
+      strcpy(ids[nvalues],suffix);
+      nvalues++;
+      delete [] suffix;
+
+    } else break;
+
+    iarg++;
+  }
+
+  // optional args
+
+  normflag = ALL;
+  ave = ONE;
+  scaleflag = ATOM;
+  fp = NULL;
+  nwindow = 0;
+  biasflag = 0;
+  id_bias = NULL;
+  adof = domain->dimension;
+  cdof = 0.0;
+  overwrite = 0;
+  char *title1 = NULL;
+  char *title2 = NULL;
+  char *title3 = NULL;
+
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"norm") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command");
+      if (strcmp(arg[iarg+1],"all") == 0) normflag = ALL;
+      else if (strcmp(arg[iarg+1],"sample") == 0) normflag = SAMPLE;
+      else error->all(FLERR,"Illegal fix ave/chunk command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"ave") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command");
+      if (strcmp(arg[iarg+1],"one") == 0) ave = ONE;
+      else if (strcmp(arg[iarg+1],"running") == 0) ave = RUNNING;
+      else if (strcmp(arg[iarg+1],"window") == 0) ave = WINDOW;
+      else error->all(FLERR,"Illegal fix ave/chunk command");
+      if (ave == WINDOW) {
+        if (iarg+3 > narg) error->all(FLERR,"Illegal fix ave/chunk command");
+        nwindow = force->inumeric(FLERR,arg[iarg+2]);
+        if (nwindow <= 0) error->all(FLERR,"Illegal fix ave/chunk command");
+      }
+      iarg += 2;
+      if (ave == WINDOW) iarg++;
+    } else if (strcmp(arg[iarg],"scale") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command");
+      if (strcmp(arg[iarg+1],"none") == 0) scaleflag = NOSCALE;
+      else if (strcmp(arg[iarg+1],"atom") == 0) scaleflag = ATOM;
+      else error->all(FLERR,"Illegal fix ave/chunk command");
+      iarg += 2;
+
+    } else if (strcmp(arg[iarg],"bias") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal fix ave/chunk command");
+      biasflag = 1;
+      int n = strlen(arg[iarg+1]) + 1;
+      id_bias = new char[n];
+      strcpy(id_bias,arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"adof") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal fix ave/chunk command");
+      adof = force->numeric(FLERR,arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"cdof") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal fix ave/chunk command");
+      cdof = force->numeric(FLERR,arg[iarg+1]);
+      iarg += 2;
+
+    } else if (strcmp(arg[iarg],"file") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command");
+      if (me == 0) {
+        fp = fopen(arg[iarg+1],"w");
+        if (fp == NULL) {
+          char str[128];
+          sprintf(str,"Cannot open fix ave/chunk file %s",arg[iarg+1]);
+          error->one(FLERR,str);
+        }
+      }
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"overwrite") == 0) {
+      overwrite = 1;
+      iarg += 1;
+    } else if (strcmp(arg[iarg],"title1") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command");
+      delete [] title1;
+      int n = strlen(arg[iarg+1]) + 1;
+      title1 = new char[n];
+      strcpy(title1,arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"title2") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command");
+      delete [] title2;
+      int n = strlen(arg[iarg+1]) + 1;
+      title2 = new char[n];
+      strcpy(title2,arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"title3") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command");
+      delete [] title3;
+      int n = strlen(arg[iarg+1]) + 1;
+      title3 = new char[n];
+      strcpy(title3,arg[iarg+1]);
+      iarg += 2;
+    } else error->all(FLERR,"Illegal fix ave/chunk command");
+  }
+
+  // setup and error check
+
+  if (nevery <= 0 || nrepeat <= 0 || nfreq <= 0)
+    error->all(FLERR,"Illegal fix ave/chunk command");
+  if (nfreq % nevery || (nrepeat-1)*nevery >= nfreq)
+    error->all(FLERR,"Illegal fix ave/chunk command");
+  if (ave != RUNNING && overwrite)
+    error->all(FLERR,"Illegal fix ave/chunk command");
+
+  if (biasflag) {
+    int i = modify->find_compute(id_bias);
+    if (i < 0)
+      error->all(FLERR,"Could not find compute ID for temperature bias");
+    tbias = modify->compute[i];
+    if (tbias->tempflag == 0)
+      error->all(FLERR,"Bias compute does not calculate temperature");
+    if (tbias->tempbias == 0)
+      error->all(FLERR,"Bias compute does not calculate a velocity bias");
+  }
+
+  for (int i = 0; i < nvalues; i++) {
+    if (which[i] == COMPUTE) {
+      int icompute = modify->find_compute(ids[i]);
+      if (icompute < 0)
+        error->all(FLERR,"Compute ID for fix ave/chunk does not exist");
+      if (modify->compute[icompute]->peratom_flag == 0)
+        error->all(FLERR,"Fix ave/chunk compute does not "
+                   "calculate per-atom values");
+      if (argindex[i] == 0 &&
+          modify->compute[icompute]->size_peratom_cols != 0)
+        error->all(FLERR,"Fix ave/chunk compute does not "
+                   "calculate a per-atom vector");
+      if (argindex[i] && modify->compute[icompute]->size_peratom_cols == 0)
+        error->all(FLERR,"Fix ave/chunk compute does not "
+                   "calculate a per-atom array");
+      if (argindex[i] &&
+          argindex[i] > modify->compute[icompute]->size_peratom_cols)
+        error->all(FLERR,
+                   "Fix ave/chunk compute vector is accessed out-of-range");
+
+    } else if (which[i] == FIX) {
+      int ifix = modify->find_fix(ids[i]);
+      if (ifix < 0)
+        error->all(FLERR,"Fix ID for fix ave/chunk does not exist");
+      if (modify->fix[ifix]->peratom_flag == 0)
+        error->all(FLERR,
+                   "Fix ave/chunk fix does not calculate per-atom values");
+      if (argindex[i] && modify->fix[ifix]->size_peratom_cols != 0)
+        error->all(FLERR,
+                   "Fix ave/chunk fix does not calculate a per-atom vector");
+      if (argindex[i] && modify->fix[ifix]->size_peratom_cols == 0)
+        error->all(FLERR,
+                   "Fix ave/chunk fix does not calculate a per-atom array");
+      if (argindex[i] && argindex[i] > modify->fix[ifix]->size_peratom_cols)
+        error->all(FLERR,"Fix ave/chunk fix vector is accessed out-of-range");
+    } else if (which[i] == VARIABLE) {
+      int ivariable = input->variable->find(ids[i]);
+      if (ivariable < 0)
+        error->all(FLERR,"Variable name for fix ave/chunk does not exist");
+      if (input->variable->atomstyle(ivariable) == 0)
+        error->all(FLERR,"Fix ave/chunk variable is not atom-style variable");
+    }
+  }
+
+  // increment lock counter in compute chunk/atom
+  // only if nrepeat > 1, so that locking spans multiple timesteps 
+
+  int icompute = modify->find_compute(idchunk);
+  if (icompute < 0)
+    error->all(FLERR,"Chunk/atom compute does not exist for fix ave/chunk");
+  cchunk = (ComputeChunkAtom *) modify->compute[icompute];
+  if (strcmp(cchunk->style,"chunk/atom") != 0)
+    error->all(FLERR,"Fix ave/chunk does not use chunk/atom compute");
+  if (nrepeat > 1) cchunk->lockcount++;
+
+  // print file comment lines
+
+  if (fp && me == 0) {
+    if (title1) fprintf(fp,"%s\n",title1);
+    else fprintf(fp,"# Chunk-averaged data for fix %s and group %s\n",
+                 id,arg[1]);
+    if (title2) fprintf(fp,"%s\n",title2);
+    else fprintf(fp,"# Timestep Number-of-chunks Total-count\n");
+    if (title3) fprintf(fp,"%s\n",title3);
+    else {
+      int compress = cchunk->compress;
+      int ncoord = cchunk->ncoord;
+      if (!compress) {
+        if (ncoord == 0) fprintf(fp,"# Chunk Ncount");
+        else if (ncoord == 1) fprintf(fp,"# Chunk Coord1 Ncount");
+        else if (ncoord == 2) fprintf(fp,"# Chunk Coord1 Coord2 Ncount");
+        else if (ncoord == 3) 
+          fprintf(fp,"# Chunk Coord1 Coord2 Coord3 Ncount");
+      } else {
+        if (ncoord == 0) fprintf(fp,"# Chunk OrigID Ncount");
+        else if (ncoord == 1) fprintf(fp,"# Chunk OrigID Coord1 Ncount");
+        else if (ncoord == 2) fprintf(fp,"# Chunk OrigID Coord1 Coord2 Ncount");
+        else if (ncoord == 3) 
+          fprintf(fp,"# Chunk OrigID Coord1 Coord2 Coord3 Ncount");
+      }
+      for (int i = 0; i < nvalues; i++) fprintf(fp," %s",arg[7+i]);
+      fprintf(fp,"\n");
+    }
+    filepos = ftell(fp);
+  }
+
+  delete [] title1;
+  delete [] title2;
+  delete [] title3;
+
+  // this fix produces a global array
+  // size_array_rows is variable and set by allocate()
+
+  int compress = cchunk->compress;
+  int ncoord = cchunk->ncoord;
+  colextra = compress + ncoord;
+
+  array_flag = 1;
+  size_array_cols = colextra + 1 + nvalues;
+  size_array_rows_variable = 1;
+  extarray = 0;
+
+  // initializations
+
+  irepeat = 0;
+  iwindow = window_limit = 0;
+  normcount = 0;
+
+  maxvar = 0;
+  varatom = NULL;
+
+  count_one = count_many = count_sum = count_total = NULL;
+  count_list = NULL;
+  values_one = values_many = values_sum = values_total = NULL;
+  values_list = NULL;
+
+  maxchunk = 0;
+  nchunk = 1;
+  allocate();
+
+  // nvalid = next step on which end_of_step does something
+  // add nvalid to all computes that store invocation times
+  // since don't know a priori which are invoked by this fix
+  // once in end_of_step() can set timestep for ones actually invoked
+
+  nvalid = nextvalid();
+  modify->addstep_compute_all(nvalid);
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixAveChunk::~FixAveChunk()
+{
+  delete [] which;
+  delete [] argindex;
+  for (int i = 0; i < nvalues; i++) delete [] ids[i];
+  delete [] ids;
+  delete [] value2index;
+
+  if (fp && me == 0) fclose(fp);
+
+  memory->destroy(varatom);
+
+  memory->destroy(count_one);
+  memory->destroy(count_many);
+  memory->destroy(count_sum);
+  memory->destroy(count_total);
+  memory->destroy(count_list);
+  memory->destroy(values_one);
+  memory->destroy(values_many);
+  memory->destroy(values_sum);
+  memory->destroy(values_total);
+  memory->destroy(values_list);
+
+  // decrement lock counter in compute chunk/atom, it if still exists
+
+  if (nrepeat > 1) {
+    int icompute = modify->find_compute(idchunk);
+    if (icompute >= 0) {
+      cchunk = (ComputeChunkAtom *) modify->compute[icompute];
+      cchunk->lockcount--;
+    }
+  }
+
+  delete [] idchunk;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixAveChunk::setmask()
+{
+  int mask = 0;
+  mask |= END_OF_STEP;
+  return mask;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixAveChunk::init()
+{
+  // set indices and check validity of all computes,fixes,variables
+  // check that fix frequency is acceptable
+
+  int icompute = modify->find_compute(idchunk);
+  if (icompute < 0)
+    error->all(FLERR,"Chunk/atom compute does not exist for fix ave/chunk");
+  cchunk = (ComputeChunkAtom *) modify->compute[icompute];
+
+  if (biasflag) {
+    int i = modify->find_compute(id_bias);
+    if (i < 0)
+      error->all(FLERR,"Could not find compute ID for temperature bias");
+    tbias = modify->compute[i];
+  }
+
+  for (int m = 0; m < nvalues; m++) {
+    if (which[m] == COMPUTE) {
+      int icompute = modify->find_compute(ids[m]);
+      if (icompute < 0)
+        error->all(FLERR,"Compute ID for fix ave/chunk does not exist");
+      value2index[m] = icompute;
+
+    } else if (which[m] == FIX) {
+      int ifix = modify->find_fix(ids[m]);
+      if (ifix < 0)
+        error->all(FLERR,"Fix ID for fix ave/chunk does not exist");
+      value2index[m] = ifix;
+
+      if (nevery % modify->fix[ifix]->peratom_freq)
+        error->all(FLERR,
+                   "Fix for fix ave/chunk not computed at compatible time");
+
+    } else if (which[m] == VARIABLE) {
+      int ivariable = input->variable->find(ids[m]);
+      if (ivariable < 0)
+        error->all(FLERR,"Variable name for fix ave/chunk does not exist");
+      value2index[m] = ivariable;
+
+    } else value2index[m] = -1;
+  }
+
+  // need to reset nvalid if nvalid < ntimestep b/c minimize was performed
+
+  if (nvalid < update->ntimestep) {
+    irepeat = 0;
+    nvalid = nextvalid();
+    modify->addstep_compute_all(nvalid);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   only does averaging if nvalid = current timestep
+   do not call setup_chunks(), even though fix ave/spatial called setup_bins()
+   b/c could cause nchunk to change if Nfreq epoch crosses 2 runs
+   does mean that if change_box is used between runs to change box size,
+     that nchunk may not track it
+------------------------------------------------------------------------- */
+
+void FixAveChunk::setup(int vflag)
+{
+  end_of_step();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixAveChunk::end_of_step()
+{
+  int i,j,m,n,index;
+
+  // skip if not step which requires doing something
+
+  bigint ntimestep = update->ntimestep;
+  if (ntimestep != nvalid) return;
+
+  // first sample within single Nfreq epoch
+  // zero out arrays that accumulate over many samples, but not across epochs
+  // invoke setup_chunks() to determine current nchunk
+  //   re-allocate per-chunk arrays if needed
+  // then invoke lock() so nchunk cannot change until Nfreq epoch is over
+  //   use final arg = -1 for infinite-time window
+  // wrap setup_chunks in clearstep/addstep b/c it may invoke computes
+  //   both nevery and nfreq are future steps, 
+  //   since call below to cchunk->ichunk() 
+  //     does not re-invoke internal cchunk compute on this same step
+
+  if (irepeat == 0) {
+    if (cchunk->computeflag) modify->clearstep_compute();
+    nchunk = cchunk->setup_chunks();
+    if (cchunk->computeflag) {
+      modify->addstep_compute(ntimestep+nevery);
+      modify->addstep_compute(ntimestep+nfreq);
+    }
+    allocate();
+    if (ave == RUNNING || ave == WINDOW) cchunk->lock(this,ntimestep,-1);
+    else cchunk->lock(this,ntimestep,ntimestep+(nrepeat-1)*nevery);
+    for (m = 0; m < nchunk; m++) {
+      count_many[m] = count_sum[m] = 0.0;
+      for (i = 0; i < nvalues; i++) values_many[m][i] = 0.0;
+    }
+  }
+
+  // zero out arrays for one sample
+
+  for (m = 0; m < nchunk; m++) {
+    count_one[m] = 0.0;
+    for (i = 0; i < nvalues; i++) values_one[m][i] = 0.0;
+  }
+
+  // compute chunk/atom assigns atoms to chunk IDs
+  // extract ichunk index vector from compute
+  // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms
+  // wrap compute_ichunk in clearstep/addstep b/c it may invoke computes
+
+  if (cchunk->computeflag) modify->clearstep_compute();
+
+  cchunk->compute_ichunk();
+  int *ichunk = cchunk->ichunk;
+
+  if (cchunk->computeflag) modify->addstep_compute(ntimestep+nevery);
+
+  // perform the computation for one sample
+  // count # of atoms in each bin
+  // accumulate results of attributes,computes,fixes,variables to local copy
+  // sum within each chunk, only include atoms in fix group
+  // compute/fix/variable may invoke computes so wrap with clear/add
+
+  double **x = atom->x;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+
+  for (i = 0; i < nlocal; i++)
+    if (mask[i] & groupbit && ichunk[i] > 0)
+      count_one[ichunk[i]-1]++;
+
+  modify->clearstep_compute();
+
+  for (m = 0; m < nvalues; m++) {
+    n = value2index[m];
+    j = argindex[m];
+
+    // V,F adds velocities,forces to values
+
+    if (which[m] == V || which[m] == F) {
+      double **attribute;
+      if (which[m] == V) attribute = atom->v;
+      else attribute = atom->f;
+
+      for (i = 0; i < nlocal; i++)
+        if (mask[i] & groupbit && ichunk[i] > 0) {
+          index = ichunk[i]-1;
+          values_one[index][m] += attribute[i][j];
+        }
+
+    // DENSITY_NUMBER adds 1 to values
+
+    } else if (which[m] == DENSITY_NUMBER) {
+
+      for (i = 0; i < nlocal; i++)
+        if (mask[i] & groupbit && ichunk[i] > 0) {
+          index = ichunk[i]-1;
+          values_one[index][m] += 1.0;
+        }
+
+    // DENSITY_MASS or MASS adds mass to values
+
+    } else if (which[m] == DENSITY_MASS || which[m] == MASS) {
+      int *type = atom->type;
+      double *mass = atom->mass;
+      double *rmass = atom->rmass;
+
+      if (rmass) {
+	for (i = 0; i < nlocal; i++)
+	  if (mask[i] & groupbit && ichunk[i] > 0) {
+	    index = ichunk[i]-1;
+	    values_one[index][m] += rmass[i];
+          }
+      } else {
+        for (i = 0; i < nlocal; i++)
+	  if (mask[i] & groupbit && ichunk[i] > 0) {
+	    index = ichunk[i]-1;
+	    values_one[index][m] += mass[type[i]];
+          }
+      }
+
+    // TEMPERATURE adds KE to values
+    // subtract and restore velocity bias if requested
+
+    } else if (which[m] == TEMPERATURE) {
+
+      if (biasflag) {
+        if (tbias->invoked_scalar != ntimestep) tbias->compute_scalar();
+        tbias->remove_bias_all();
+      }
+
+      double **v = atom->v;
+      int *type = atom->type;
+      double *mass = atom->mass;
+      double *rmass = atom->rmass;
+
+      if (rmass) {
+        for (i = 0; i < nlocal; i++)
+          if (mask[i] & groupbit && ichunk[i] > 0) {
+            index = ichunk[i]-1;
+            values_one[index][m] += 
+              (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) * rmass[i];
+          }
+      } else {
+        for (i = 0; i < nlocal; i++)
+          if (mask[i] & groupbit && ichunk[i] > 0) {
+            index = ichunk[i]-1;
+            values_one[index][m] += 
+              (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) * 
+              mass[type[i]];
+          }
+      }
+
+      if (biasflag) tbias->restore_bias_all();
+
+    // COMPUTE adds its scalar or vector component to values
+    // invoke compute if not previously invoked
+
+    } else if (which[m] == COMPUTE) {
+      Compute *compute = modify->compute[n];
+      if (!(compute->invoked_flag & INVOKED_PERATOM)) {
+        compute->compute_peratom();
+        compute->invoked_flag |= INVOKED_PERATOM;
+      }
+      double *vector = compute->vector_atom;
+      double **array = compute->array_atom;
+      int jm1 = j - 1;
+
+      for (i = 0; i < nlocal; i++)
+        if (mask[i] & groupbit && ichunk[i] > 0) {
+          index = ichunk[i]-1;
+          if (j == 0) values_one[index][m] += vector[i];
+          else values_one[index][m] += array[i][jm1];
+        }
+
+    // FIX adds its scalar or vector component to values
+    // access fix fields, guaranteed to be ready
+
+    } else if (which[m] == FIX) {
+      double *vector = modify->fix[n]->vector_atom;
+      double **array = modify->fix[n]->array_atom;
+      int jm1 = j - 1;
+
+      for (i = 0; i < nlocal; i++)
+        if (mask[i] & groupbit && ichunk[i] > 0) {
+          index = ichunk[i]-1;
+          if (j == 0) values_one[index][m] += vector[i];
+          else values_one[index][m] += array[i][jm1];
+        }
+
+    // VARIABLE adds its per-atom quantities to values
+    // evaluate atom-style variable
+
+    } else if (which[m] == VARIABLE) {
+      if (nlocal > maxvar) {
+        maxvar = atom->nmax;
+        memory->destroy(varatom);
+        memory->create(varatom,maxvar,"ave/chunk:varatom");
+      }
+
+      input->variable->compute_atom(n,igroup,varatom,1,0);
+
+      for (i = 0; i < nlocal; i++)
+        if (mask[i] & groupbit && ichunk[i] > 0) {
+          index = ichunk[i]-1;
+          values_one[index][m] += varatom[i];
+        }
+    }
+  }
+
+  // process the current sample
+  // if normflag = ALL, accumulate values,count separately to many
+  // if normflag = SAMPLE, one = value/count, accumulate one to many
+  //   count is MPI summed here, value is MPI summed below across samples
+  //   exception is TEMPERATURE: normalize by DOF
+  //   exception is DENSITYs: no normalize by atom count
+  //   exception is scaleflag = NOSCALE : no normalize by atom count
+  //     check last so other options can take precedence
+
+  if (normflag == ALL) {
+    for (m = 0; m < nchunk; m++) {
+      count_many[m] += count_one[m];
+      for (j = 0; j < nvalues; j++)
+        values_many[m][j] += values_one[m][j];
+    }
+  } else if (normflag == SAMPLE) {
+    MPI_Allreduce(count_one,count_many,nchunk,MPI_DOUBLE,MPI_SUM,world);
+    for (m = 0; m < nchunk; m++) {
+      if (count_many[m] > 0.0)
+        for (j = 0; j < nvalues; j++) {
+          if (which[j] == TEMPERATURE)
+            values_many[m][j] += values_one[m][j] / (cdof + adof*count_many[m]);
+          else if (which[j] == DENSITY_NUMBER || which[j] == DENSITY_MASS ||
+                   scaleflag == NOSCALE)
+            values_many[m][j] += values_one[m][j];
+          else
+            values_many[m][j] += values_one[m][j]/count_many[m];
+        }
+      count_sum[m] += count_many[m];
+    }
+  }
+
+  // done if irepeat < nrepeat
+  // else reset irepeat and nvalid
+
+  irepeat++;
+  if (irepeat < nrepeat) {
+    nvalid += nevery;
+    modify->addstep_compute(nvalid);
+    return;
+  }
+
+  irepeat = 0;
+  nvalid = ntimestep+nfreq - (nrepeat-1)*nevery;
+  modify->addstep_compute(nvalid);
+
+  // unlock compute chunk/atom at end of Nfreq epoch
+  // do not unlock if ave = RUNNING or WINDOW
+
+  if (ave == ONE) cchunk->unlock(this);
+
+  // time average across samples
+  // if normflag = ALL, final is total value / total count
+  //   exception is TEMPERATURE: normalize by DOF for total count
+  //   exception is DENSITYs: normalize by repeat, not total count
+  //   exception is scaleflag == NOSCALE: normalize by repeat, not total count
+  //     check last so other options can take precedence
+  // if normflag = SAMPLE, final is sum of ave / repeat
+
+  double repeat = nrepeat;
+  double mv2d = force->mv2d;
+
+  if (normflag == ALL) {
+    MPI_Allreduce(count_many,count_sum,nchunk,MPI_DOUBLE,MPI_SUM,world);
+    MPI_Allreduce(&values_many[0][0],&values_sum[0][0],nchunk*nvalues,
+                  MPI_DOUBLE,MPI_SUM,world);
+    for (m = 0; m < nchunk; m++) {
+      if (count_sum[m] > 0.0)
+        for (j = 0; j < nvalues; j++) {
+          if (which[j] == TEMPERATURE)
+            values_sum[m][j] /= (cdof + adof*count_sum[m]);
+          else if (which[j] == DENSITY_MASS)
+            values_sum[m][j] *= mv2d/repeat;
+          else if (which[j] == DENSITY_NUMBER || scaleflag == NOSCALE)
+            values_sum[m][j] /= repeat;
+          else values_sum[m][j] /= count_sum[m];
+        }
+      count_sum[m] /= repeat;
+    }
+  } else if (normflag == SAMPLE) {
+    MPI_Allreduce(&values_many[0][0],&values_sum[0][0],nchunk*nvalues,
+                  MPI_DOUBLE,MPI_SUM,world);
+    for (m = 0; m < nchunk; m++) {
+      for (j = 0; j < nvalues; j++) values_sum[m][j] /= repeat;
+      count_sum[m] /= repeat;
+    }
+  }
+
+  // DENSITYs are additionally normalized by chunk volume
+  // only relevant if chunks are spatial bins
+
+  for (j = 0; j < nvalues; j++)
+    if (which[j] == DENSITY_NUMBER || which[j] == DENSITY_MASS) {
+      double chunk_volume = cchunk->chunk_volume_scalar;
+      for (m = 0; m < nchunk; m++)
+        values_sum[m][j] /= chunk_volume;
+    }
+
+  // if ave = ONE, only single Nfreq timestep value is needed
+  // if ave = RUNNING, combine with all previous Nfreq timestep values
+  // if ave = WINDOW, comine with nwindow most recent Nfreq timestep values
+
+  if (ave == ONE) {
+    for (m = 0; m < nchunk; m++) {
+      for (i = 0; i < nvalues; i++)
+        values_total[m][i] = values_sum[m][i];
+      count_total[m] = count_sum[m];
+    }
+    normcount = 1;
+
+  } else if (ave == RUNNING) {
+    for (m = 0; m < nchunk; m++) {
+      for (i = 0; i < nvalues; i++)
+        values_total[m][i] += values_sum[m][i];
+      count_total[m] += count_sum[m];
+    }
+    normcount++;
+
+  } else if (ave == WINDOW) {
+    for (m = 0; m < nchunk; m++) {
+      for (i = 0; i < nvalues; i++) {
+        values_total[m][i] += values_sum[m][i];
+        if (window_limit) values_total[m][i] -= values_list[iwindow][m][i];
+        values_list[iwindow][m][i] = values_sum[m][i];
+      }
+      count_total[m] += count_sum[m];
+      if (window_limit) count_total[m] -= count_list[iwindow][m];
+      count_list[iwindow][m] = count_sum[m];
+    }
+
+    iwindow++;
+    if (iwindow == nwindow) {
+      iwindow = 0;
+      window_limit = 1;
+    }
+    if (window_limit) normcount = nwindow;
+    else normcount = iwindow;
+  }
+
+  // output result to file
+
+  if (fp && me == 0) {
+    if (overwrite) fseek(fp,filepos,SEEK_SET);
+    double count = 0.0;
+    for (m = 0; m < nchunk; m++) count += count_total[m];
+    fprintf(fp,BIGINT_FORMAT " %d %g\n",ntimestep,nchunk,count);
+
+    int compress = cchunk->compress;
+    int *chunkID = cchunk->chunkID;
+    int ncoord = cchunk->ncoord;
+    double **coord = cchunk->coord;
+
+    if (!compress) {
+      if (ncoord == 0) {
+        for (m = 0; m < nchunk; m++) {
+          fprintf(fp,"  %d %g",m+1,count_total[m]/normcount);
+          for (i = 0; i < nvalues; i++)
+            fprintf(fp," %g",values_total[m][i]/normcount);
+          fprintf(fp,"\n");
+        }
+      } else if (ncoord == 1) {
+        for (m = 0; m < nchunk; m++) {
+          fprintf(fp,"  %d %g %g",m+1,coord[m][0],
+                  count_total[m]/normcount);
+          for (i = 0; i < nvalues; i++)
+            fprintf(fp," %g",values_total[m][i]/normcount);
+          fprintf(fp,"\n");
+        }
+      } else if (ncoord == 2) {
+        for (m = 0; m < nchunk; m++) {
+          fprintf(fp,"  %d %g %g %g",m+1,coord[m][0],coord[m][1],
+                  count_total[m]/normcount);
+          for (i = 0; i < nvalues; i++)
+            fprintf(fp," %g",values_total[m][i]/normcount);
+          fprintf(fp,"\n");
+        }
+      } else if (ncoord == 3) {
+        for (m = 0; m < nchunk; m++) {
+          fprintf(fp,"  %d %g %g %g %g",m+1,
+                  coord[m][0],coord[m][1],coord[m][2],count_total[m]/normcount);
+          for (i = 0; i < nvalues; i++)
+            fprintf(fp," %g",values_total[m][i]/normcount);
+          fprintf(fp,"\n");
+        }
+      }
+    } else {
+      int j;
+      if (ncoord == 0) {
+        for (m = 0; m < nchunk; m++) {
+          fprintf(fp,"  %d %d %g",m+1,chunkID[m],count_total[m]/normcount);
+          for (i = 0; i < nvalues; i++)
+            fprintf(fp," %g",values_total[m][i]/normcount);
+          fprintf(fp,"\n");
+        }
+      } else if (ncoord == 1) {
+        for (m = 0; m < nchunk; m++) {
+          j = chunkID[m];
+          fprintf(fp,"  %d %d %g %g",m+1,j,coord[j-1][0],
+                  count_total[m]/normcount);
+          for (i = 0; i < nvalues; i++)
+            fprintf(fp," %g",values_total[m][i]/normcount);
+          fprintf(fp,"\n");
+        }
+      } else if (ncoord == 2) {
+        for (m = 0; m < nchunk; m++) {
+          j = chunkID[m];
+          fprintf(fp,"  %d %d %g %g %g",m+1,j,coord[j-1][0],coord[j-1][1],
+                  count_total[m]/normcount);
+          for (i = 0; i < nvalues; i++)
+            fprintf(fp," %g",values_total[m][i]/normcount);
+          fprintf(fp,"\n");
+        }
+      } else if (ncoord == 3) {
+        for (m = 0; m < nchunk; m++) {
+          j = chunkID[m];
+          fprintf(fp,"  %d %d %g %g %g %g",m+1,j,coord[j-1][0],
+                  coord[j-1][1],coord[j-1][2],count_total[m]/normcount);
+          for (i = 0; i < nvalues; i++)
+            fprintf(fp," %g",values_total[m][i]/normcount);
+          fprintf(fp,"\n");
+        }
+      }
+    }
+
+    fflush(fp);
+    if (overwrite) {
+      long fileend = ftell(fp);
+      ftruncate(fileno(fp),fileend);
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   allocate all per-chunk vectors
+------------------------------------------------------------------------- */
+
+void FixAveChunk::allocate()
+{
+  size_array_rows = nchunk;
+
+  // reallocate chunk arrays if needed
+
+  if (nchunk > maxchunk) {
+    maxchunk = nchunk;
+    memory->grow(count_one,nchunk,"ave/chunk:count_one");
+    memory->grow(count_many,nchunk,"ave/chunk:count_many");
+    memory->grow(count_sum,nchunk,"ave/chunk:count_sum");
+    memory->grow(count_total,nchunk,"ave/chunk:count_total");
+
+    memory->grow(values_one,nchunk,nvalues,"ave/chunk:values_one");
+    memory->grow(values_many,nchunk,nvalues,"ave/chunk:values_many");
+    memory->grow(values_sum,nchunk,nvalues,"ave/chunk:values_sum");
+    memory->grow(values_total,nchunk,nvalues,"ave/chunk:values_total");
+
+    // only allocate count and values list for ave = WINDOW
+
+    if (ave == WINDOW) {
+      memory->create(count_list,nwindow,nchunk,"ave/chunk:count_list");
+      memory->create(values_list,nwindow,nchunk,nvalues,
+                     "ave/chunk:values_list");
+    }
+
+    // reinitialize regrown count/values total since they accumulate
+
+    int i,m;
+    for (m = 0; m < nchunk; m++) {
+      for (i = 0; i < nvalues; i++) values_total[m][i] = 0.0;
+      count_total[m] = 0.0;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   return I,J array value
+   if I exceeds current nchunks, return 0.0 instead of generating an error
+   columns 1 to colextra = chunkID + ncoord
+   next column = count, remaining columns = Nvalues
+------------------------------------------------------------------------- */
+
+double FixAveChunk::compute_array(int i, int j)
+{
+  if (values_total == NULL) return 0.0;
+  if (i >= nchunk) return 0.0;
+  if (j < colextra) {
+    if (cchunk->compress) {
+      if (j == 0) return (double) cchunk->chunkID[i];
+      return cchunk->coord[i][j-1];
+    } else return cchunk->coord[i][j];
+  }
+  j -= colextra + 1;
+  if (!normcount) return 0.0;
+  if (j < 0) return count_total[i]/normcount;
+  return values_total[i][j]/normcount;
+}
+
+/* ----------------------------------------------------------------------
+   calculate nvalid = next step on which end_of_step does something
+   can be this timestep if multiple of nfreq and nrepeat = 1
+   else backup from next multiple of nfreq
+------------------------------------------------------------------------- */
+
+bigint FixAveChunk::nextvalid()
+{
+  bigint nvalid = (update->ntimestep/nfreq)*nfreq + nfreq;
+  if (nvalid-nfreq == update->ntimestep && nrepeat == 1)
+    nvalid = update->ntimestep;
+  else
+    nvalid -= (nrepeat-1)*nevery;
+  if (nvalid < update->ntimestep) nvalid += nfreq;
+  return nvalid;
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of varatom and bins
+------------------------------------------------------------------------- */
+
+double FixAveChunk::memory_usage()
+{
+  double bytes = maxvar * sizeof(double);         // varatom
+  bytes += 4*maxchunk * sizeof(double);           // count one,many,sum,total
+  bytes += nvalues*maxchunk * sizeof(double);     // values one,many,sum,total
+  bytes += nwindow*maxchunk * sizeof(double);          // count_list
+  bytes += nwindow*maxchunk*nvalues * sizeof(double);  // values_list
+  return bytes;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixAveChunk::reset_timestep(bigint ntimestep)
+{
+  if (ntimestep > nvalid) error->all(FLERR,"Fix ave/chunk missed timestep");
+}
diff --git a/src/fix_ave_chunk.h b/src/fix_ave_chunk.h
new file mode 100644
index 0000000000..98d74fbea4
--- /dev/null
+++ b/src/fix_ave_chunk.h
@@ -0,0 +1,173 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(ave/chunk,FixAveChunk)
+
+#else
+
+#ifndef LMP_FIX_AVE_CHUNK_H
+#define LMP_FIX_AVE_CHUNK_H
+
+#include "stdio.h"
+#include "fix.h"
+
+namespace LAMMPS_NS {
+
+class FixAveChunk : public Fix {
+ public:
+  FixAveChunk(class LAMMPS *, int, char **);
+  ~FixAveChunk();
+  int setmask();
+  void init();
+  void setup(int);
+  void end_of_step();
+  double compute_array(int,int);
+  double memory_usage();
+  void reset_timestep(bigint);
+
+ private:
+  int me,nvalues;
+  int nrepeat,nfreq,irepeat;
+  int normflag,scaleflag,overwrite,biasflag,colextra;
+  bigint nvalid;
+  double adof,cdof;
+  char *tstring,*sstring,*id_bias;
+  int *which,*argindex,*value2index;
+  char **ids;
+  class Compute *tbias;     // ptr to additional bias compute
+  FILE *fp;
+
+  int ave,nwindow;
+  int normcount,iwindow,window_limit;
+
+  int nchunk,maxchunk;
+  char *idchunk;
+  class ComputeChunkAtom *cchunk;
+
+  long filepos;
+
+  int maxvar;
+  double *varatom;
+
+  // one,many,sum vecs/arrays are used with a single Nfreq epoch
+  // total,list vecs/arrays are used across epochs
+
+  double *count_one,*count_many,*count_sum;
+  double **values_one,**values_many,**values_sum;
+  double *count_total,**count_list;
+  double **values_total,***values_list;
+
+  void allocate();
+  bigint nextvalid();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Cannot use fix ave/spatial z for 2 dimensional model
+
+Self-explanatory.
+
+E: Same dimension twice in fix ave/spatial
+
+Self-explanatory.
+
+E: Region ID for fix ave/spatial does not exist
+
+Self-explanatory.
+
+E: Cannot open fix ave/spatial file %s
+
+The specified file cannot be opened.  Check that the path and name are
+correct.
+
+E: Compute ID for fix ave/spatial does not exist
+
+Self-explanatory.
+
+E: Fix ave/spatial compute does not calculate per-atom values
+
+A compute used by fix ave/spatial must generate per-atom values.
+
+E: Fix ave/spatial compute does not calculate a per-atom vector
+
+A compute used by fix ave/spatial must generate per-atom values.
+
+E: Fix ave/spatial compute does not calculate a per-atom array
+
+Self-explanatory.
+
+E: Fix ave/spatial compute vector is accessed out-of-range
+
+The index for the vector is out of bounds.
+
+E: Fix ID for fix ave/spatial does not exist
+
+Self-explanatory.
+
+E: Fix ave/spatial fix does not calculate per-atom values
+
+A fix used by fix ave/spatial must generate per-atom values.
+
+E: Fix ave/spatial fix does not calculate a per-atom vector
+
+A fix used by fix ave/spatial must generate per-atom values.
+
+E: Fix ave/spatial fix does not calculate a per-atom array
+
+Self-explanatory.
+
+E: Fix ave/spatial fix vector is accessed out-of-range
+
+The index for the vector is out of bounds.
+
+E: Variable name for fix ave/spatial does not exist
+
+Self-explanatory.
+
+E: Fix ave/spatial variable is not atom-style variable
+
+A variable used by fix ave/spatial must generate per-atom values.
+
+E: Fix ave/spatial for triclinic boxes requires units reduced
+
+Self-explanatory.
+
+E: Fix ave/spatial settings invalid with changing box size
+
+If the box size changes, only the units reduced option can be
+used.
+
+E: Fix for fix ave/spatial not computed at compatible time
+
+Fixes generate their values on specific timesteps.  Fix ave/spatial is
+requesting a value on a non-allowed timestep.
+
+E: Fix ave/spatial missed timestep
+
+You cannot reset the timestep to a value beyond where the fix
+expects to next perform averaging.
+
+*/
diff --git a/src/fix_ave_spatial.cpp b/src/fix_ave_spatial.cpp
index 1fcb3fbd17..9d1d46daf5 100644
--- a/src/fix_ave_spatial.cpp
+++ b/src/fix_ave_spatial.cpp
@@ -29,6 +29,7 @@
 #include "compute.h"
 #include "input.h"
 #include "variable.h"
+#include "comm.h"
 #include "memory.h"
 #include "error.h"
 
@@ -49,6 +50,12 @@ enum{NODISCARD,MIXED,YESDISCARD};
 FixAveSpatial::FixAveSpatial(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg)
 {
+  if (comm->me == 0)
+    error->warning(FLERR,"The fix ave/spatial command has been replaced "
+                   "by the more flexible fix ave/chunk and compute chunk/atom "
+                   "commands -- fix ave/spatial will be removed in "
+                   "the summer of 2015");
+
   if (narg < 6) error->all(FLERR,"Illegal fix ave/spatial command");
 
   MPI_Comm_rank(world,&me);
-- 
GitLab


From 85bae27407b19431a028b46fbd399cdb49acdff2 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 13 Feb 2015 16:54:23 +0000
Subject: [PATCH 227/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13100
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_commands.html          |  46 +--
 doc/Section_commands.txt           |  17 +-
 doc/Section_howto.html             |  86 +++--
 doc/Section_howto.txt              |  86 +++--
 doc/compute.html                   |  14 +-
 doc/compute.txt                    |  14 +-
 doc/compute_atom_molecule.html     | 128 -------
 doc/compute_atom_molecule.txt      | 118 ------
 doc/compute_chunk_atom.html        | 568 +++++++++++++++++++++++++++++
 doc/compute_chunk_atom.txt         | 554 ++++++++++++++++++++++++++++
 doc/compute_com_chunk.html         |  92 +++++
 doc/compute_com_chunk.txt          |  87 +++++
 doc/compute_com_molecule.html      |  73 ----
 doc/compute_com_molecule.txt       |  68 ----
 doc/compute_gyration_chunk.html    | 122 +++++++
 doc/compute_gyration_chunk.txt     | 111 ++++++
 doc/compute_gyration_molecule.html | 104 ------
 doc/compute_gyration_molecule.txt  |  94 -----
 doc/compute_inertia_chunk.html     |  93 +++++
 doc/compute_inertia_chunk.txt      |  88 +++++
 doc/compute_inertia_molecule.html  |  75 ----
 doc/compute_inertia_molecule.txt   |  70 ----
 doc/compute_msd_chunk.html         | 125 +++++++
 doc/compute_msd_chunk.txt          | 120 ++++++
 doc/compute_msd_molecule.html      |  91 -----
 doc/compute_msd_molecule.txt       |  86 -----
 doc/compute_property_chunk.html    | 127 +++++++
 doc/compute_property_chunk.txt     | 118 ++++++
 doc/compute_property_molecule.html |  77 ----
 doc/compute_property_molecule.txt  |  68 ----
 doc/compute_temp_chunk.html        | 185 ++++++++++
 doc/compute_temp_chunk.txt         | 173 +++++++++
 doc/compute_torque_chunk.html      |  92 +++++
 doc/compute_torque_chunk.txt       |  87 +++++
 doc/compute_vcm_chunk.html         |  82 +++++
 doc/compute_vcm_chunk.txt          |  77 ++++
 doc/compute_vcm_molecule.html      |  65 ----
 doc/compute_vcm_molecule.txt       |  60 ---
 doc/fix_ave_chunk.html             | 455 +++++++++++++++++++++++
 doc/fix_ave_chunk.txt              | 439 ++++++++++++++++++++++
 doc/fix_ave_spatial.html           |  18 +
 doc/fix_ave_spatial.txt            |  18 +
 42 files changed, 3976 insertions(+), 1295 deletions(-)
 delete mode 100644 doc/compute_atom_molecule.html
 delete mode 100644 doc/compute_atom_molecule.txt
 create mode 100644 doc/compute_chunk_atom.html
 create mode 100644 doc/compute_chunk_atom.txt
 create mode 100644 doc/compute_com_chunk.html
 create mode 100644 doc/compute_com_chunk.txt
 delete mode 100644 doc/compute_com_molecule.html
 delete mode 100644 doc/compute_com_molecule.txt
 create mode 100644 doc/compute_gyration_chunk.html
 create mode 100644 doc/compute_gyration_chunk.txt
 delete mode 100644 doc/compute_gyration_molecule.html
 delete mode 100644 doc/compute_gyration_molecule.txt
 create mode 100644 doc/compute_inertia_chunk.html
 create mode 100644 doc/compute_inertia_chunk.txt
 delete mode 100644 doc/compute_inertia_molecule.html
 delete mode 100644 doc/compute_inertia_molecule.txt
 create mode 100644 doc/compute_msd_chunk.html
 create mode 100644 doc/compute_msd_chunk.txt
 delete mode 100644 doc/compute_msd_molecule.html
 delete mode 100644 doc/compute_msd_molecule.txt
 create mode 100644 doc/compute_property_chunk.html
 create mode 100644 doc/compute_property_chunk.txt
 delete mode 100644 doc/compute_property_molecule.html
 delete mode 100644 doc/compute_property_molecule.txt
 create mode 100644 doc/compute_temp_chunk.html
 create mode 100644 doc/compute_temp_chunk.txt
 create mode 100644 doc/compute_torque_chunk.html
 create mode 100644 doc/compute_torque_chunk.txt
 create mode 100644 doc/compute_vcm_chunk.html
 create mode 100644 doc/compute_vcm_chunk.txt
 delete mode 100644 doc/compute_vcm_molecule.html
 delete mode 100644 doc/compute_vcm_molecule.txt
 create mode 100644 doc/fix_ave_chunk.html
 create mode 100644 doc/fix_ave_chunk.txt

diff --git a/doc/Section_commands.html b/doc/Section_commands.html
index ee477a76da..88d551c9db 100644
--- a/doc/Section_commands.html
+++ b/doc/Section_commands.html
@@ -399,20 +399,20 @@ This is indicated by additional letters in parenthesis: c = USER-CUDA,
 g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
 </P>
 <DIV ALIGN=center><TABLE  BORDER=1 >
-<TR ALIGN="center"><TD ><A HREF = "fix_adapt.html">adapt</A></TD><TD ><A HREF = "fix_addforce.html">addforce (c)</A></TD><TD ><A HREF = "fix_append_atoms.html">append/atoms</A></TD><TD ><A HREF = "fix_atom_swap.html">atom/swap</A></TD><TD ><A HREF = "fix_aveforce.html">aveforce (c)</A></TD><TD ><A HREF = "fix_ave_atom.html">ave/atom</A></TD><TD ><A HREF = "fix_ave_correlate.html">ave/correlate</A></TD><TD ><A HREF = "fix_ave_histo.html">ave/histo</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_ave_spatial.html">ave/spatial</A></TD><TD ><A HREF = "fix_ave_time.html">ave/time</A></TD><TD ><A HREF = "fix_balance.html">balance</A></TD><TD ><A HREF = "fix_bond_break.html">bond/break</A></TD><TD ><A HREF = "fix_bond_create.html">bond/create</A></TD><TD ><A HREF = "fix_bond_swap.html">bond/swap</A></TD><TD ><A HREF = "fix_box_relax.html">box/relax</A></TD><TD ><A HREF = "fix_deform.html">deform</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_deposit.html">deposit</A></TD><TD ><A HREF = "fix_drag.html">drag</A></TD><TD ><A HREF = "fix_dt_reset.html">dt/reset</A></TD><TD ><A HREF = "fix_efield.html">efield</A></TD><TD ><A HREF = "fix_enforce2d.html">enforce2d (c)</A></TD><TD ><A HREF = "fix_evaporate.html">evaporate</A></TD><TD ><A HREF = "fix_external.html">external</A></TD><TD ><A HREF = "fix_freeze.html">freeze (c)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_gcmc.html">gcmc</A></TD><TD ><A HREF = "fix_gld.html">gld</A></TD><TD ><A HREF = "fix_gravity.html">gravity (co)</A></TD><TD ><A HREF = "fix_heat.html">heat</A></TD><TD ><A HREF = "fix_indent.html">indent</A></TD><TD ><A HREF = "fix_langevin.html">langevin (k)</A></TD><TD ><A HREF = "fix_lineforce.html">lineforce</A></TD><TD ><A HREF = "fix_momentum.html">momentum</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_move.html">move</A></TD><TD ><A HREF = "fix_msst.html">msst</A></TD><TD ><A HREF = "fix_neb.html">neb</A></TD><TD ><A HREF = "fix_nh.html">nph (o)</A></TD><TD ><A HREF = "fix_nphug.html">nphug (o)</A></TD><TD ><A HREF = "fix_nph_asphere.html">nph/asphere (o)</A></TD><TD ><A HREF = "fix_nph_sphere.html">nph/sphere (o)</A></TD><TD ><A HREF = "fix_nh.html">npt (co)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_npt_asphere.html">npt/asphere (o)</A></TD><TD ><A HREF = "fix_npt_sphere.html">npt/sphere (o)</A></TD><TD ><A HREF = "fix_nve.html">nve (cko)</A></TD><TD ><A HREF = "fix_nve_asphere.html">nve/asphere</A></TD><TD ><A HREF = "fix_nve_asphere_noforce.html">nve/asphere/noforce</A></TD><TD ><A HREF = "fix_nve_body.html">nve/body</A></TD><TD ><A HREF = "fix_nve_limit.html">nve/limit</A></TD><TD ><A HREF = "fix_nve_line.html">nve/line</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_nve_noforce.html">nve/noforce</A></TD><TD ><A HREF = "fix_nve_sphere.html">nve/sphere (o)</A></TD><TD ><A HREF = "fix_nve_tri.html">nve/tri</A></TD><TD ><A HREF = "fix_nh.html">nvt (co)</A></TD><TD ><A HREF = "fix_nvt_asphere.html">nvt/asphere (o)</A></TD><TD ><A HREF = "fix_nvt_sllod.html">nvt/sllod (o)</A></TD><TD ><A HREF = "fix_nvt_sphere.html">nvt/sphere (o)</A></TD><TD ><A HREF = "fix_oneway.html">oneway</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_orient_fcc.html">orient/fcc</A></TD><TD ><A HREF = "fix_planeforce.html">planeforce</A></TD><TD ><A HREF = "fix_poems.html">poems</A></TD><TD ><A HREF = "fix_pour.html">pour</A></TD><TD ><A HREF = "fix_press_berendsen.html">press/berendsen</A></TD><TD ><A HREF = "fix_print.html">print</A></TD><TD ><A HREF = "fix_property_atom.html">property/atom</A></TD><TD ><A HREF = "fix_qeq_comb.html">qeq/comb (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_qeq.html">qeq/dynamic</A></TD><TD ><A HREF = "fix_qeq.html">qeq/point</A></TD><TD ><A HREF = "fix_qeq.html">qeq/shielded</A></TD><TD ><A HREF = "fix_qeq.html">qeq/slater</A></TD><TD ><A HREF = "fix_reax_bonds.html">reax/bonds</A></TD><TD ><A HREF = "fix_recenter.html">recenter</A></TD><TD ><A HREF = "fix_restrain.html">restrain</A></TD><TD ><A HREF = "fix_rigid.html">rigid (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_rigid.html">rigid/nph (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/npt (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nve (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nvt (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small/nph</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small/npt</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small/nve</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_rigid.html">rigid/small/nvt</A></TD><TD ><A HREF = "fix_setforce.html">setforce (c)</A></TD><TD ><A HREF = "fix_shake.html">shake (c)</A></TD><TD ><A HREF = "fix_spring.html">spring</A></TD><TD ><A HREF = "fix_spring_rg.html">spring/rg</A></TD><TD ><A HREF = "fix_spring_self.html">spring/self</A></TD><TD ><A HREF = "fix_srd.html">srd</A></TD><TD ><A HREF = "fix_store_force.html">store/force</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_store_state.html">store/state</A></TD><TD ><A HREF = "fix_temp_berendsen.html">temp/berendsen (c)</A></TD><TD ><A HREF = "fix_temp_csvr.html">temp/csvr</A></TD><TD ><A HREF = "fix_temp_rescale.html">temp/rescale (c)</A></TD><TD ><A HREF = "fix_tfmc.html">tfmc</A></TD><TD ><A HREF = "fix_thermal_conductivity.html">thermal/conductivity</A></TD><TD ><A HREF = "fix_tmd.html">tmd</A></TD><TD ><A HREF = "fix_ttm.html">ttm</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_tune_kspace.html">tune/kspace</A></TD><TD ><A HREF = "fix_vector.html">vector</A></TD><TD ><A HREF = "fix_viscosity.html">viscosity</A></TD><TD ><A HREF = "fix_viscous.html">viscous (c)</A></TD><TD ><A HREF = "fix_wall.html">wall/colloid</A></TD><TD ><A HREF = "fix_wall_gran.html">wall/gran</A></TD><TD ><A HREF = "fix_wall.html">wall/harmonic</A></TD><TD ><A HREF = "fix_wall.html">wall/lj1043</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_wall.html">wall/lj126</A></TD><TD ><A HREF = "fix_wall.html">wall/lj93</A></TD><TD ><A HREF = "fix_wall_piston.html">wall/piston</A></TD><TD ><A HREF = "fix_wall_reflect.html">wall/reflect</A></TD><TD ><A HREF = "fix_wall_region.html">wall/region</A></TD><TD ><A HREF = "fix_wall_srd.html">wall/srd</A> 
+<TR ALIGN="center"><TD ><A HREF = "fix_adapt.html">adapt</A></TD><TD ><A HREF = "fix_addforce.html">addforce (c)</A></TD><TD ><A HREF = "fix_append_atoms.html">append/atoms</A></TD><TD ><A HREF = "fix_atom_swap.html">atom/swap</A></TD><TD ><A HREF = "fix_aveforce.html">aveforce (c)</A></TD><TD ><A HREF = "fix_ave_atom.html">ave/atom</A></TD><TD ><A HREF = "fix_ave_chunk.html">ave/chunk</A></TD><TD ><A HREF = "fix_ave_correlate.html">ave/correlate</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_ave_histo.html">ave/histo</A></TD><TD ><A HREF = "fix_ave_spatial.html">ave/spatial</A></TD><TD ><A HREF = "fix_ave_time.html">ave/time</A></TD><TD ><A HREF = "fix_balance.html">balance</A></TD><TD ><A HREF = "fix_bond_break.html">bond/break</A></TD><TD ><A HREF = "fix_bond_create.html">bond/create</A></TD><TD ><A HREF = "fix_bond_swap.html">bond/swap</A></TD><TD ><A HREF = "fix_box_relax.html">box/relax</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_deform.html">deform</A></TD><TD ><A HREF = "fix_deposit.html">deposit</A></TD><TD ><A HREF = "fix_drag.html">drag</A></TD><TD ><A HREF = "fix_dt_reset.html">dt/reset</A></TD><TD ><A HREF = "fix_efield.html">efield</A></TD><TD ><A HREF = "fix_enforce2d.html">enforce2d (c)</A></TD><TD ><A HREF = "fix_evaporate.html">evaporate</A></TD><TD ><A HREF = "fix_external.html">external</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_freeze.html">freeze (c)</A></TD><TD ><A HREF = "fix_gcmc.html">gcmc</A></TD><TD ><A HREF = "fix_gld.html">gld</A></TD><TD ><A HREF = "fix_gravity.html">gravity (co)</A></TD><TD ><A HREF = "fix_heat.html">heat</A></TD><TD ><A HREF = "fix_indent.html">indent</A></TD><TD ><A HREF = "fix_langevin.html">langevin (k)</A></TD><TD ><A HREF = "fix_lineforce.html">lineforce</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_momentum.html">momentum</A></TD><TD ><A HREF = "fix_move.html">move</A></TD><TD ><A HREF = "fix_msst.html">msst</A></TD><TD ><A HREF = "fix_neb.html">neb</A></TD><TD ><A HREF = "fix_nh.html">nph (o)</A></TD><TD ><A HREF = "fix_nphug.html">nphug (o)</A></TD><TD ><A HREF = "fix_nph_asphere.html">nph/asphere (o)</A></TD><TD ><A HREF = "fix_nph_sphere.html">nph/sphere (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_nh.html">npt (co)</A></TD><TD ><A HREF = "fix_npt_asphere.html">npt/asphere (o)</A></TD><TD ><A HREF = "fix_npt_sphere.html">npt/sphere (o)</A></TD><TD ><A HREF = "fix_nve.html">nve (cko)</A></TD><TD ><A HREF = "fix_nve_asphere.html">nve/asphere</A></TD><TD ><A HREF = "fix_nve_asphere_noforce.html">nve/asphere/noforce</A></TD><TD ><A HREF = "fix_nve_body.html">nve/body</A></TD><TD ><A HREF = "fix_nve_limit.html">nve/limit</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_nve_line.html">nve/line</A></TD><TD ><A HREF = "fix_nve_noforce.html">nve/noforce</A></TD><TD ><A HREF = "fix_nve_sphere.html">nve/sphere (o)</A></TD><TD ><A HREF = "fix_nve_tri.html">nve/tri</A></TD><TD ><A HREF = "fix_nh.html">nvt (co)</A></TD><TD ><A HREF = "fix_nvt_asphere.html">nvt/asphere (o)</A></TD><TD ><A HREF = "fix_nvt_sllod.html">nvt/sllod (o)</A></TD><TD ><A HREF = "fix_nvt_sphere.html">nvt/sphere (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_oneway.html">oneway</A></TD><TD ><A HREF = "fix_orient_fcc.html">orient/fcc</A></TD><TD ><A HREF = "fix_planeforce.html">planeforce</A></TD><TD ><A HREF = "fix_poems.html">poems</A></TD><TD ><A HREF = "fix_pour.html">pour</A></TD><TD ><A HREF = "fix_press_berendsen.html">press/berendsen</A></TD><TD ><A HREF = "fix_print.html">print</A></TD><TD ><A HREF = "fix_property_atom.html">property/atom</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_qeq_comb.html">qeq/comb (o)</A></TD><TD ><A HREF = "fix_qeq.html">qeq/dynamic</A></TD><TD ><A HREF = "fix_qeq.html">qeq/point</A></TD><TD ><A HREF = "fix_qeq.html">qeq/shielded</A></TD><TD ><A HREF = "fix_qeq.html">qeq/slater</A></TD><TD ><A HREF = "fix_reax_bonds.html">reax/bonds</A></TD><TD ><A HREF = "fix_recenter.html">recenter</A></TD><TD ><A HREF = "fix_restrain.html">restrain</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_rigid.html">rigid (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nph (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/npt (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nve (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nvt (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small/nph</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small/npt</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_rigid.html">rigid/small/nve</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small/nvt</A></TD><TD ><A HREF = "fix_setforce.html">setforce (c)</A></TD><TD ><A HREF = "fix_shake.html">shake (c)</A></TD><TD ><A HREF = "fix_spring.html">spring</A></TD><TD ><A HREF = "fix_spring_rg.html">spring/rg</A></TD><TD ><A HREF = "fix_spring_self.html">spring/self</A></TD><TD ><A HREF = "fix_srd.html">srd</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_store_force.html">store/force</A></TD><TD ><A HREF = "fix_store_state.html">store/state</A></TD><TD ><A HREF = "fix_temp_berendsen.html">temp/berendsen (c)</A></TD><TD ><A HREF = "fix_temp_csvr.html">temp/csvr</A></TD><TD ><A HREF = "fix_temp_rescale.html">temp/rescale (c)</A></TD><TD ><A HREF = "fix_tfmc.html">tfmc</A></TD><TD ><A HREF = "fix_thermal_conductivity.html">thermal/conductivity</A></TD><TD ><A HREF = "fix_tmd.html">tmd</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_ttm.html">ttm</A></TD><TD ><A HREF = "fix_tune_kspace.html">tune/kspace</A></TD><TD ><A HREF = "fix_vector.html">vector</A></TD><TD ><A HREF = "fix_viscosity.html">viscosity</A></TD><TD ><A HREF = "fix_viscous.html">viscous (c)</A></TD><TD ><A HREF = "fix_wall.html">wall/colloid</A></TD><TD ><A HREF = "fix_wall_gran.html">wall/gran</A></TD><TD ><A HREF = "fix_wall.html">wall/harmonic</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_wall.html">wall/lj1043</A></TD><TD ><A HREF = "fix_wall.html">wall/lj126</A></TD><TD ><A HREF = "fix_wall.html">wall/lj93</A></TD><TD ><A HREF = "fix_wall_piston.html">wall/piston</A></TD><TD ><A HREF = "fix_wall_reflect.html">wall/reflect</A></TD><TD ><A HREF = "fix_wall_region.html">wall/region</A></TD><TD ><A HREF = "fix_wall_srd.html">wall/srd</A> 
 </TD></TR></TABLE></DIV>
 
 <P>These are additional fix styles in USER packages, which can be used if
@@ -441,17 +441,17 @@ letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
 KOKKOS, o = USER-OMP, t = OPT.
 </P>
 <DIV ALIGN=center><TABLE  BORDER=1 >
-<TR ALIGN="center"><TD ><A HREF = "compute_angle_local.html">angle/local</A></TD><TD ><A HREF = "compute_atom_molecule.html">atom/molecule</A></TD><TD ><A HREF = "compute_body_local.html">body/local</A></TD><TD ><A HREF = "compute_bond_local.html">bond/local</A></TD><TD ><A HREF = "compute_centro_atom.html">centro/atom</A></TD><TD ><A HREF = "compute_cluster_atom.html">cluster/atom</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "compute_cna_atom.html">cna/atom</A></TD><TD ><A HREF = "compute_com.html">com</A></TD><TD ><A HREF = "compute_com_molecule.html">com/molecule</A></TD><TD ><A HREF = "compute_contact_atom.html">contact/atom</A></TD><TD ><A HREF = "compute_coord_atom.html">coord/atom</A></TD><TD ><A HREF = "compute_damage_atom.html">damage/atom</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "compute_angle_local.html">angle/local</A></TD><TD ><A HREF = "compute_body_local.html">body/local</A></TD><TD ><A HREF = "compute_bond_local.html">bond/local</A></TD><TD ><A HREF = "compute_centro_atom.html">centro/atom</A></TD><TD ><A HREF = "compute_chunk_atom.html">chunk/atom</A></TD><TD ><A HREF = "compute_cluster_atom.html">cluster/atom</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "compute_cna_atom.html">cna/atom</A></TD><TD ><A HREF = "compute_com.html">com</A></TD><TD ><A HREF = "compute_com_chunk.html">com/chunk</A></TD><TD ><A HREF = "compute_contact_atom.html">contact/atom</A></TD><TD ><A HREF = "compute_coord_atom.html">coord/atom</A></TD><TD ><A HREF = "compute_damage_atom.html">damage/atom</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "compute_dihedral_local.html">dihedral/local</A></TD><TD ><A HREF = "compute_dilatation_atom.html">dilatation/atom</A></TD><TD ><A HREF = "compute_displace_atom.html">displace/atom</A></TD><TD ><A HREF = "compute_erotate_asphere.html">erotate/asphere</A></TD><TD ><A HREF = "compute_erotate_rigid.html">erotate/rigid</A></TD><TD ><A HREF = "compute_erotate_sphere.html">erotate/sphere</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "compute_erotate_sphere_atom.html">erotate/sphere/atom</A></TD><TD ><A HREF = "compute_event_displace.html">event/displace</A></TD><TD ><A HREF = "compute_group_group.html">group/group</A></TD><TD ><A HREF = "compute_gyration.html">gyration</A></TD><TD ><A HREF = "compute_gyration_molecule.html">gyration/molecule</A></TD><TD ><A HREF = "compute_heat_flux.html">heat/flux</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "compute_improper_local.html">improper/local</A></TD><TD ><A HREF = "compute_inertia_molecule.html">inertia/molecule</A></TD><TD ><A HREF = "compute_ke.html">ke</A></TD><TD ><A HREF = "compute_ke_atom.html">ke/atom</A></TD><TD ><A HREF = "compute_ke_rigid.html">ke/rigid</A></TD><TD ><A HREF = "compute_msd.html">msd</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "compute_msd_molecule.html">msd/molecule</A></TD><TD ><A HREF = "compute_msd_nongauss.html">msd/nongauss</A></TD><TD ><A HREF = "compute_pair.html">pair</A></TD><TD ><A HREF = "compute_pair_local.html">pair/local</A></TD><TD ><A HREF = "compute_pe.html">pe (c)</A></TD><TD ><A HREF = "compute_pe_atom.html">pe/atom</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "compute_plasticity_atom.html">plasticity/atom</A></TD><TD ><A HREF = "compute_pressure.html">pressure (c)</A></TD><TD ><A HREF = "compute_property_atom.html">property/atom</A></TD><TD ><A HREF = "compute_property_local.html">property/local</A></TD><TD ><A HREF = "compute_property_molecule.html">property/molecule</A></TD><TD ><A HREF = "compute_rdf.html">rdf</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "compute_erotate_sphere_atom.html">erotate/sphere/atom</A></TD><TD ><A HREF = "compute_event_displace.html">event/displace</A></TD><TD ><A HREF = "compute_group_group.html">group/group</A></TD><TD ><A HREF = "compute_gyration.html">gyration</A></TD><TD ><A HREF = "compute_gyration_chunk.html">gyration/chunk</A></TD><TD ><A HREF = "compute_heat_flux.html">heat/flux</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "compute_improper_local.html">improper/local</A></TD><TD ><A HREF = "compute_inertia_chunk.html">inertia/chunk</A></TD><TD ><A HREF = "compute_ke.html">ke</A></TD><TD ><A HREF = "compute_ke_atom.html">ke/atom</A></TD><TD ><A HREF = "compute_ke_rigid.html">ke/rigid</A></TD><TD ><A HREF = "compute_msd.html">msd</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "compute_msd_chunk.html">msd/chunk</A></TD><TD ><A HREF = "compute_msd_nongauss.html">msd/nongauss</A></TD><TD ><A HREF = "compute_pair.html">pair</A></TD><TD ><A HREF = "compute_pair_local.html">pair/local</A></TD><TD ><A HREF = "compute_pe.html">pe (c)</A></TD><TD ><A HREF = "compute_pe_atom.html">pe/atom</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "compute_plasticity_atom.html">plasticity/atom</A></TD><TD ><A HREF = "compute_pressure.html">pressure (c)</A></TD><TD ><A HREF = "compute_property_atom.html">property/atom</A></TD><TD ><A HREF = "compute_property_local.html">property/local</A></TD><TD ><A HREF = "compute_property_chunk.html">property/chunk</A></TD><TD ><A HREF = "compute_rdf.html">rdf</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "compute_reduce.html">reduce</A></TD><TD ><A HREF = "compute_reduce.html">reduce/region</A></TD><TD ><A HREF = "compute_slice.html">slice</A></TD><TD ><A HREF = "compute_sna.html">sna/atom</A></TD><TD ><A HREF = "compute_sna.html">snad/atom</A></TD><TD ><A HREF = "compute_sna.html">snav/atom</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "compute_stress_atom.html">stress/atom</A></TD><TD ><A HREF = "compute_temp.html">temp (c)</A></TD><TD ><A HREF = "compute_temp_asphere.html">temp/asphere</A></TD><TD ><A HREF = "compute_temp_com.html">temp/com</A></TD><TD ><A HREF = "compute_temp_deform.html">temp/deform</A></TD><TD ><A HREF = "compute_temp_partial.html">temp/partial (c)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "compute_temp_profile.html">temp/profile</A></TD><TD ><A HREF = "compute_temp_ramp.html">temp/ramp</A></TD><TD ><A HREF = "compute_temp_region.html">temp/region</A></TD><TD ><A HREF = "compute_temp_sphere.html">temp/sphere</A></TD><TD ><A HREF = "compute_ti.html">ti</A></TD><TD ><A HREF = "compute_vacf.html">vacf</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "compute_vcm_molecule.html">vcm/molecule</A></TD><TD ><A HREF = "compute_voronoi_atom.html">voronoi/atom</A> 
+<TR ALIGN="center"><TD ><A HREF = "compute_stress_atom.html">stress/atom</A></TD><TD ><A HREF = "compute_temp.html">temp (c)</A></TD><TD ><A HREF = "compute_temp_asphere.html">temp/asphere</A></TD><TD ><A HREF = "compute_temp_com.html">temp/com</A></TD><TD ><A HREF = "compute_temp_chunk.html">temp/chunk</A></TD><TD ><A HREF = "compute_temp_deform.html">temp/deform</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "compute_temp_partial.html">temp/partial (c)</A></TD><TD ><A HREF = "compute_temp_profile.html">temp/profile</A></TD><TD ><A HREF = "compute_temp_ramp.html">temp/ramp</A></TD><TD ><A HREF = "compute_temp_region.html">temp/region</A></TD><TD ><A HREF = "compute_temp_sphere.html">temp/sphere</A></TD><TD ><A HREF = "compute_ti.html">ti</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "compute_torque_chunk.html">torque/chunk</A></TD><TD ><A HREF = "compute_vacf.html">vacf</A></TD><TD ><A HREF = "compute_vcm_chunk.html">vcm/chunk</A></TD><TD ><A HREF = "compute_voronoi_atom.html">voronoi/atom</A> 
 </TD></TR></TABLE></DIV>
 
 <P>These are additional compute styles in USER packages, which can be
diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt
index d86bf57177..3f319e16b3 100644
--- a/doc/Section_commands.txt
+++ b/doc/Section_commands.txt
@@ -472,6 +472,7 @@ g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
 "atom/swap"_fix_atom_swap.html,
 "aveforce (c)"_fix_aveforce.html,
 "ave/atom"_fix_ave_atom.html,
+"ave/chunk"_fix_ave_chunk.html,
 "ave/correlate"_fix_ave_correlate.html,
 "ave/histo"_fix_ave_histo.html,
 "ave/spatial"_fix_ave_spatial.html,
@@ -627,14 +628,14 @@ letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
 KOKKOS, o = USER-OMP, t = OPT.
 
 "angle/local"_compute_angle_local.html,
-"atom/molecule"_compute_atom_molecule.html,
 "body/local"_compute_body_local.html,
 "bond/local"_compute_bond_local.html,
 "centro/atom"_compute_centro_atom.html,
+"chunk/atom"_compute_chunk_atom.html,
 "cluster/atom"_compute_cluster_atom.html,
 "cna/atom"_compute_cna_atom.html,
 "com"_compute_com.html,
-"com/molecule"_compute_com_molecule.html,
+"com/chunk"_compute_com_chunk.html,
 "contact/atom"_compute_contact_atom.html,
 "coord/atom"_compute_coord_atom.html,
 "damage/atom"_compute_damage_atom.html,
@@ -648,15 +649,15 @@ KOKKOS, o = USER-OMP, t = OPT.
 "event/displace"_compute_event_displace.html,
 "group/group"_compute_group_group.html,
 "gyration"_compute_gyration.html,
-"gyration/molecule"_compute_gyration_molecule.html,
+"gyration/chunk"_compute_gyration_chunk.html,
 "heat/flux"_compute_heat_flux.html,
 "improper/local"_compute_improper_local.html,
-"inertia/molecule"_compute_inertia_molecule.html,
+"inertia/chunk"_compute_inertia_chunk.html,
 "ke"_compute_ke.html,
 "ke/atom"_compute_ke_atom.html,
 "ke/rigid"_compute_ke_rigid.html,
 "msd"_compute_msd.html,
-"msd/molecule"_compute_msd_molecule.html,
+"msd/chunk"_compute_msd_chunk.html,
 "msd/nongauss"_compute_msd_nongauss.html,
 "pair"_compute_pair.html,
 "pair/local"_compute_pair_local.html,
@@ -666,7 +667,7 @@ KOKKOS, o = USER-OMP, t = OPT.
 "pressure (c)"_compute_pressure.html,
 "property/atom"_compute_property_atom.html,
 "property/local"_compute_property_local.html,
-"property/molecule"_compute_property_molecule.html,
+"property/chunk"_compute_property_chunk.html,
 "rdf"_compute_rdf.html,
 "reduce"_compute_reduce.html,
 "reduce/region"_compute_reduce.html,
@@ -678,6 +679,7 @@ KOKKOS, o = USER-OMP, t = OPT.
 "temp (c)"_compute_temp.html,
 "temp/asphere"_compute_temp_asphere.html,
 "temp/com"_compute_temp_com.html,
+"temp/chunk"_compute_temp_chunk.html,
 "temp/deform"_compute_temp_deform.html,
 "temp/partial (c)"_compute_temp_partial.html,
 "temp/profile"_compute_temp_profile.html,
@@ -685,8 +687,9 @@ KOKKOS, o = USER-OMP, t = OPT.
 "temp/region"_compute_temp_region.html,
 "temp/sphere"_compute_temp_sphere.html,
 "ti"_compute_ti.html,
+"torque/chunk"_compute_torque_chunk.html,
 "vacf"_compute_vacf.html,
-"vcm/molecule"_compute_vcm_molecule.html,
+"vcm/chunk"_compute_vcm_chunk.html,
 "voronoi/atom"_compute_voronoi_atom.html :tb(c=6,ea=c)
 
 These are additional compute styles in USER packages, which can be
diff --git a/doc/Section_howto.html b/doc/Section_howto.html
index 1729fabea6..43a3ef5524 100644
--- a/doc/Section_howto.html
+++ b/doc/Section_howto.html
@@ -2155,39 +2155,49 @@ and thus extract D.
 
 <A NAME = "howto_23"></A><H4>6.23 Using chunks to calculate system properties 
 </H4>
-<P>In LAMMPS, chunks are collections of atoms defined by a <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> command, which assigns each atom
-to a chunk (or to no chunk at all).  The per-atom chunk assignments
-can be used as input to two other kinds of commands, to calculate
-various properties of a system:
+<P>In LAMMS, "chunks" are collections of atoms, as defined by the
+<A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command, which assigns
+each atom to a chunk ID (or to no chunk at all).  The number of chunks
+and the assignment of chunk IDs to atoms can be static or change over
+time.  Examples of "chunks" are molecules or spatial bins or atoms
+with similar values (e.g. coordination number or potential energy).
+</P>
+<P>The per-atom chunk IDs can be used as input to two other kinds of
+commands, to calculate various properties of a system:
 </P>
 <UL><LI><A HREF = "fix_ave_chunk.html">fix ave/chunk</A>
-<LI>a variety of <A HREF = "compute.html">compute */chunk</A> commands 
+<LI>any of the <A HREF = "compute.html">compute */chunk</A> commands 
 </UL>
 <P>Here, each of the 3 kinds of chunk-related commands is briefly
-overviewed, and some examples given of how to compute 
-different properties with chunk commands.
+overviewed.  Then some examples are given of how to compute different
+properties with chunk commands.
 </P>
 <H5><A HREF = "compute_chunk_atom.html">Compute chunk/atom</A> command 
 </H5>
-<P>This compute assigns atoms to chunks of various styles.  Only atoms in
-the specified group and optional specified region are assigned to a
-chunk.  Here is a list of possible chunk definitions:
+<P>This compute can assign atoms to chunks of various styles.  Only atoms
+in the specified group and optional specified region are assigned to a
+chunk.  Here are some possible chunk definitions:
 </P>
 <DIV ALIGN=center><TABLE  BORDER=1 >
 <TR><TD >atoms in same molecule </TD><TD > chunk ID = molecule ID </TD></TR>
-<TR><TD >atoms with same atom type -</TD><TD > chunk ID = atom type </TD></TR>
+<TR><TD >atoms of same atom type </TD><TD > chunk ID = atom type </TD></TR>
 <TR><TD >all atoms with same atom property (charge, radius, etc) </TD><TD > chunk ID = output of compute property/atom </TD></TR>
-<TR><TD >atoms in same cluster </TD><TD > chunk ID = output of compute cluster/atom command </TD></TR>
+<TR><TD >atoms in same cluster </TD><TD > chunk ID = output of <A HREF = "compute_cluster_atom.html">compute cluster/atom</A> command </TD></TR>
 <TR><TD >atoms in same spatial bin </TD><TD > chunk ID = bin ID </TD></TR>
-<TR><TD >atoms in same rigid body </TD><TD > chunk ID = ID of an atom in the body </TD></TR>
-<TR><TD >all atoms with same local defect structure </TD><TD > chunk ID = output of compute centro/atom or coord/atom command 
+<TR><TD >atoms in same rigid body </TD><TD > chunk ID = molecule ID used to define rigid bodies </TD></TR>
+<TR><TD >atoms with similar potential energy </TD><TD > chunk ID = output of <A HREF = "compute_pe_atom.html">compute pe/atom</A> </TD></TR>
+<TR><TD >atoms with same local defect structure </TD><TD > chunk ID = output of <A HREF = "compute_centro_atom.html">compute centro/atom</A> or <A HREF = "compute_coord_atom.html">compute coord/atom</A> command 
 </TD></TR></TABLE></DIV>
 
+<P>Note that chunk IDs are integer values, so for atom properties or
+computes that produce a floating point value, they will be truncated
+to an integer.  You could also use the compute in a variable that
+scales the floating point value to spread it across multiple intergers.
+</P>
 <P>Spatial bins can be of various kinds, e.g. 1d bins = slabs, 2d bins =
 pencils, 3d bins = boxes, spherical bins, cylindrical bins.
 </P>
-<P>This compute also calculates the number of chunks <I>Nchunk</I> which is
+<P>This compute also calculates the number of chunks <I>Nchunk</I>, which is
 used by other commands to tally per-chunk data.  <I>Nchunk</I> can be a
 static value or change over time (e.g. the number of clusters).  The
 chunk ID for an individual atom can also be static (e.g. a molecule
@@ -2197,7 +2207,7 @@ ID), or dynamic (e.g. what spatial bin an atom is in as it moves).
 <A HREF = "compute.html">computes</A>, <A HREF = "fix.html">fixes</A>, and
 <A HREF = "variable.html">variables</A> to be used to define chunk IDs for each
 atom.  This means you can write your own compute or fix to output a
-per-atom quantity to use as chunk ID; See
+per-atom quantity to use as chunk ID.  See
 <A HREF = "Section_modify.html">Section_modify</A> of the documentation for how to
 do this.  You can also define a <A HREF = "variable.html">per-atom variable</A> in
 the input script that uses a formula to generate a chunk ID for each
@@ -2206,55 +2216,55 @@ atom.
 <H5><A HREF = "fix_ave_chunk_atom.html">Fix ave/chunk</A> command 
 </H5>
 <P>This fix takes the ID of a <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> command as input.  For each chunk
+chunk/atom</A> command as input.  For each chunk,
 it then sums one or more specified per-atom values over the atoms in
 each chunk.  The per-atom values can be any atom property, such as
-force, charge, potential energy, kinetic energy, stress.  Additional
-keywords are allowed for per-chunk properties like density and
-temperature.  More generally any per-atom value generated by other
-<A HREF = "compute.html">computes</A>, <A HREF = "fix.html">fixes</A>, and <A HREF = "variable.html">per-atom
+velocity, force, charge, potential energy, kinetic energy, stress,
+etc.  Additional keywords are defined for per-chunk properties like
+density and temperature.  More generally any per-atom value generated
+by other <A HREF = "compute.html">computes</A>, <A HREF = "fix.html">fixes</A>, and <A HREF = "variable.html">per-atom
 variables</A>, can be summed over atoms in each chunk.
 </P>
 <P>Similar to other averaging fixes, this fix allows the summed per-chunk
 values to be time-averaged in various ways, and output to a file.  The
 fix produces a global array as output with one row of values per
-chunk.  Global arrays or columns thereof can be used as input for
-other commands, as described in the following section.
+chunk.
 </P>
 <H5>Compute */chunk commands 
 </H5>
-<P>Currently the following computes operate on chunks:
+<P>Currently the following computes operate on chunks of atoms to produce
+per-chunk values.
 </P>
 <UL><LI><A HREF = "compute_com_chunk.html">compute com/chunk</A>
 <LI><A HREF = "compute_gyration_chunk.html">compute gyration/chunk</A>
 <LI><A HREF = "compute_inertia_chunk.html">compute inertia/chunk</A>
 <LI><A HREF = "compute_msd_chunk.html">compute msd/chunk</A>
 <LI><A HREF = "compute_property_chunk.html">compute property/chunk</A>
+<LI><A HREF = "compute_temp_chunk.html">compute temp/chunk</A>
+<LI><A HREF = "compute_vcm_chunk.html">compute torque/chunk</A>
 <LI><A HREF = "compute_vcm_chunk.html">compute vcm/chunk</A> 
 </UL>
 <P>They each take the ID of a <A HREF = "compute_chunk_atom.html">compute
 chunk/atom</A> command as input.  As their names
 indicate, they calculate the center-of-mass, radius of gyration,
-moments of inertia, mean-squared displacement, and velocity of
-center-of-mass for each chunk of atoms.  The <A HREF = "compute_property_chunk.html">compute
-property/chunk</A> command can be tally the
+moments of inertia, mean-squared displacement, temperature, torque,
+and velocity of center-of-mass for each chunk of atoms.  The <A HREF = "compute_property_chunk.html">compute
+property/chunk</A> command can tally the
 count of atoms in each chunk and extract other per-chunk properties.
 </P>
 <P>The reason these various calculations are not part of the <A HREF = "fix_ave_chunk.html">fix
 ave/chunk command</A>, is that each requires a more
 complicated operation than simply summing and averaging over per-atom
-values in each chunk.  Most of them require calculation of a center of
-mass, which requires summing mass*position over the atoms and dividing
-by summed mass.
+values in each chunk.  For example, many of them require calculation
+of a center of mass, which requires summing mass*position over the
+atoms and then dividing by summed mass.
 </P>
 <P>All of these computes produce a global vector or global array as
-output, wih one or more values per chunk.  Global vectors or arrays
-can be used as input for other commands, e.g. 
+output, wih one or more values per chunk.  They can be used
+in various ways:
 </P>
-<UL><LI>As input to the <A HREF = "fix_ave_time.html">fix ave/time</A> command, so the
-per-chunk values output to a file it creates.  The <A HREF = "fix_ave_time.html">fix
-ave/time</A> command can also average the values for
-each chunk over time if desired. 
+<UL><LI>As input to the <A HREF = "fix_ave_time.html">fix ave/time</A> command, which can
+write the values to a file and optionally time average them. 
 
 <LI>As input to the <A HREF = "fix_ave_histo.html">fix ave/histo</A> command to
 histogram values across chunks.  E.g. a histogram of cluster sizes or
@@ -2266,7 +2276,7 @@ largest cluster or fastest diffusing molecule.
 </UL>
 <H5>Example calculations with chunks 
 </H5>
-<P>Here are chunk commands that can be used to calculate various
+<P>Here are eaxmples using chunk commands to calculate various
 properties:
 </P>
 <P>(1) Mimic the deprecated fix ave/spatial command, to average atom
diff --git a/doc/Section_howto.txt b/doc/Section_howto.txt
index 13274c2fe5..4db7f4da7d 100644
--- a/doc/Section_howto.txt
+++ b/doc/Section_howto.txt
@@ -2142,37 +2142,47 @@ and thus extract D.
 
 6.23 Using chunks to calculate system properties :link(howto_23),h4
 
-In LAMMPS, chunks are collections of atoms defined by a "compute
-chunk/atom"_compute_chunk_atom.html command, which assigns each atom
-to a chunk (or to no chunk at all).  The per-atom chunk assignments
-can be used as input to two other kinds of commands, to calculate
-various properties of a system:
+In LAMMS, "chunks" are collections of atoms, as defined by the
+"compute chunk/atom"_compute_chunk_atom.html command, which assigns
+each atom to a chunk ID (or to no chunk at all).  The number of chunks
+and the assignment of chunk IDs to atoms can be static or change over
+time.  Examples of "chunks" are molecules or spatial bins or atoms
+with similar values (e.g. coordination number or potential energy).
+
+The per-atom chunk IDs can be used as input to two other kinds of
+commands, to calculate various properties of a system:
 
 "fix ave/chunk"_fix_ave_chunk.html
-a variety of "compute */chunk"_compute.html commands :ul
+any of the "compute */chunk"_compute.html commands :ul
 
 Here, each of the 3 kinds of chunk-related commands is briefly
-overviewed, and some examples given of how to compute 
-different properties with chunk commands.
+overviewed.  Then some examples are given of how to compute different
+properties with chunk commands.
 
 "Compute chunk/atom"_compute_chunk_atom.html command :h5
 
-This compute assigns atoms to chunks of various styles.  Only atoms in
-the specified group and optional specified region are assigned to a
-chunk.  Here is a list of possible chunk definitions:
+This compute can assign atoms to chunks of various styles.  Only atoms
+in the specified group and optional specified region are assigned to a
+chunk.  Here are some possible chunk definitions:
 
 atoms in same molecule | chunk ID = molecule ID |
-atoms with same atom type -| chunk ID = atom type |
+atoms of same atom type | chunk ID = atom type |
 all atoms with same atom property (charge, radius, etc) | chunk ID = output of compute property/atom |
-atoms in same cluster | chunk ID = output of compute cluster/atom command |
+atoms in same cluster | chunk ID = output of "compute cluster/atom"_compute_cluster_atom.html command |
 atoms in same spatial bin | chunk ID = bin ID |
-atoms in same rigid body | chunk ID = ID of an atom in the body |
-all atoms with same local defect structure | chunk ID = output of compute centro/atom or coord/atom command :tb(s=|,c=2)
+atoms in same rigid body | chunk ID = molecule ID used to define rigid bodies |
+atoms with similar potential energy | chunk ID = output of "compute pe/atom"_compute_pe_atom.html |
+atoms with same local defect structure | chunk ID = output of "compute centro/atom"_compute_centro_atom.html or "compute coord/atom"_compute_coord_atom.html command :tb(s=|,c=2)
+
+Note that chunk IDs are integer values, so for atom properties or
+computes that produce a floating point value, they will be truncated
+to an integer.  You could also use the compute in a variable that
+scales the floating point value to spread it across multiple intergers.
 
 Spatial bins can be of various kinds, e.g. 1d bins = slabs, 2d bins =
 pencils, 3d bins = boxes, spherical bins, cylindrical bins.
 
-This compute also calculates the number of chunks {Nchunk} which is
+This compute also calculates the number of chunks {Nchunk}, which is
 used by other commands to tally per-chunk data.  {Nchunk} can be a
 static value or change over time (e.g. the number of clusters).  The
 chunk ID for an individual atom can also be static (e.g. a molecule
@@ -2182,7 +2192,7 @@ Note that this compute allows the per-atom output of other
 "computes"_compute.html, "fixes"_fix.html, and
 "variables"_variable.html to be used to define chunk IDs for each
 atom.  This means you can write your own compute or fix to output a
-per-atom quantity to use as chunk ID; See
+per-atom quantity to use as chunk ID.  See
 "Section_modify"_Section_modify.html of the documentation for how to
 do this.  You can also define a "per-atom variable"_variable.html in
 the input script that uses a formula to generate a chunk ID for each
@@ -2191,55 +2201,55 @@ atom.
 "Fix ave/chunk"_fix_ave_chunk_atom.html command :h5
 
 This fix takes the ID of a "compute
-chunk/atom"_compute_chunk_atom.html command as input.  For each chunk
+chunk/atom"_compute_chunk_atom.html command as input.  For each chunk,
 it then sums one or more specified per-atom values over the atoms in
 each chunk.  The per-atom values can be any atom property, such as
-force, charge, potential energy, kinetic energy, stress.  Additional
-keywords are allowed for per-chunk properties like density and
-temperature.  More generally any per-atom value generated by other
-"computes"_compute.html, "fixes"_fix.html, and "per-atom
+velocity, force, charge, potential energy, kinetic energy, stress,
+etc.  Additional keywords are defined for per-chunk properties like
+density and temperature.  More generally any per-atom value generated
+by other "computes"_compute.html, "fixes"_fix.html, and "per-atom
 variables"_variable.html, can be summed over atoms in each chunk.
 
 Similar to other averaging fixes, this fix allows the summed per-chunk
 values to be time-averaged in various ways, and output to a file.  The
 fix produces a global array as output with one row of values per
-chunk.  Global arrays or columns thereof can be used as input for
-other commands, as described in the following section.
+chunk.
 
 Compute */chunk commands :h5
 
-Currently the following computes operate on chunks:
+Currently the following computes operate on chunks of atoms to produce
+per-chunk values.
 
 "compute com/chunk"_compute_com_chunk.html
 "compute gyration/chunk"_compute_gyration_chunk.html
 "compute inertia/chunk"_compute_inertia_chunk.html
 "compute msd/chunk"_compute_msd_chunk.html
 "compute property/chunk"_compute_property_chunk.html
+"compute temp/chunk"_compute_temp_chunk.html
+"compute torque/chunk"_compute_vcm_chunk.html
 "compute vcm/chunk"_compute_vcm_chunk.html :ul
 
 They each take the ID of a "compute
 chunk/atom"_compute_chunk_atom.html command as input.  As their names
 indicate, they calculate the center-of-mass, radius of gyration,
-moments of inertia, mean-squared displacement, and velocity of
-center-of-mass for each chunk of atoms.  The "compute
-property/chunk"_compute_property_chunk.html command can be tally the
+moments of inertia, mean-squared displacement, temperature, torque,
+and velocity of center-of-mass for each chunk of atoms.  The "compute
+property/chunk"_compute_property_chunk.html command can tally the
 count of atoms in each chunk and extract other per-chunk properties.
 
 The reason these various calculations are not part of the "fix
 ave/chunk command"_fix_ave_chunk.html, is that each requires a more
 complicated operation than simply summing and averaging over per-atom
-values in each chunk.  Most of them require calculation of a center of
-mass, which requires summing mass*position over the atoms and dividing
-by summed mass.
+values in each chunk.  For example, many of them require calculation
+of a center of mass, which requires summing mass*position over the
+atoms and then dividing by summed mass.
 
 All of these computes produce a global vector or global array as
-output, wih one or more values per chunk.  Global vectors or arrays
-can be used as input for other commands, e.g. 
+output, wih one or more values per chunk.  They can be used
+in various ways:
 
-As input to the "fix ave/time"_fix_ave_time.html command, so the
-per-chunk values output to a file it creates.  The "fix
-ave/time"_fix_ave_time.html command can also average the values for
-each chunk over time if desired. :ulb,l
+As input to the "fix ave/time"_fix_ave_time.html command, which can
+write the values to a file and optionally time average them. :ulb,l
 
 As input to the "fix ave/histo"_fix_ave_histo.html command to
 histogram values across chunks.  E.g. a histogram of cluster sizes or
@@ -2251,7 +2261,7 @@ largest cluster or fastest diffusing molecule. :l,ule
 
 Example calculations with chunks :h5
 
-Here are chunk commands that can be used to calculate various
+Here are eaxmples using chunk commands to calculate various
 properties:
 
 (1) Mimic the deprecated fix ave/spatial command, to average atom
diff --git a/doc/compute.html b/doc/compute.html
index 4b8bd2d51b..c6a3030e53 100644
--- a/doc/compute.html
+++ b/doc/compute.html
@@ -180,14 +180,13 @@ are given in the compute section of <A HREF = "Section_commands.html#cmd_5">this
 page</A>.
 </P>
 <UL><LI><A HREF = "compute_bond_local.html">angle/local</A> - theta and energy of each angle
-<LI><A HREF = "compute_atom_molecule.html">atom/molecule</A> - sum per-atom properties for each molecule
 <LI><A HREF = "compute_body_local.html">body/local</A> - attributes of body sub-particles
 <LI><A HREF = "compute_bond_local.html">bond/local</A> - distance and energy of each bond
 <LI><A HREF = "compute_centro_atom.html">centro/atom</A> - centro-symmetry parameter for each atom
 <LI><A HREF = "compute_cluster_atom.html">cluster/atom</A> - cluster ID for each atom
 <LI><A HREF = "compute_cna_atom.html">cna/atom</A> - common neighbor analysis (CNA) for each atom
 <LI><A HREF = "compute_com.html">com</A> - center-of-mass of group of atoms
-<LI><A HREF = "compute_com_molecule.html">com/molecule</A> - center-of-mass for each molecule
+<LI><A HREF = "compute_com_chunk.html">com/chunk</A> - center-of-mass for each chunk
 <LI><A HREF = "compute_contact_atom.html">contact/atom</A> - contact count for each spherical particle
 <LI><A HREF = "compute_coord_atom.html">coord/atom</A> - coordination number for each atom
 <LI><A HREF = "compute_damage_atom.html">damage/atom</A> - Peridynamic damage for each atom
@@ -201,15 +200,15 @@ page</A>.
 <LI><A HREF = "compute_event_displace.html">event/displace</A> - detect event on atom displacement
 <LI><A HREF = "compute_group_group.html">group/group</A> - energy/force between two groups of atoms
 <LI><A HREF = "compute_gyration.html">gyration</A> - radius of gyration of group of atoms
-<LI><A HREF = "compute_gyration_molecule.html">gyration/molecule</A> - radius of gyration for each molecule
+<LI><A HREF = "compute_gyration_chunk.html">gyration/chunk</A> - radius of gyration for each chunk
 <LI><A HREF = "compute_heat_flux.html">heat/flux</A> - heat flux through a group of atoms
 <LI><A HREF = "compute_improper_local.html">improper/local</A> - angle of each improper
-<LI><A HREF = "compute_inertia_molecule.html">inertia/molecule</A> - inertia tensor for each molecule
+<LI><A HREF = "compute_inertia_chunk.html">inertia/chunk</A> - inertia tensor for each chunk
 <LI><A HREF = "compute_ke.html">ke</A> - translational kinetic energy
 <LI><A HREF = "compute_ke_atom.html">ke/atom</A> - kinetic energy for each atom
 <LI><A HREF = "compute_ke_rigid.html">ke/rigid</A> - translational kinetic energy of rigid bodies
 <LI><A HREF = "compute_msd.html">msd</A> - mean-squared displacement of group of atoms
-<LI><A HREF = "compute_msd_molecule.html">msd/molecule</A> - mean-squared displacement for each molecule
+<LI><A HREF = "compute_msd_chunk.html">msd/chunk</A> - mean-squared displacement for each chunk
 <LI><A HREF = "compute_msd_nongauss.html">msd/nongauss</A> - MSD and non-Gaussian parameter of group of atoms
 <LI><A HREF = "compute_pair.html">pair</A> - values computed by a pair style
 <LI><A HREF = "compute_pair_local.html">pair/local</A> - distance/energy/force of each pairwise interaction
@@ -219,7 +218,7 @@ page</A>.
 <LI><A HREF = "compute_pressure.html">pressure</A> - total pressure and pressure tensor
 <LI><A HREF = "compute_property_atom.html">property/atom</A> - convert atom attributes to per-atom vectors/arrays
 <LI><A HREF = "compute_property_local.html">property/local</A> - convert local attributes to localvectors/arrays
-<LI><A HREF = "compute_property_molecule.html">property/molecule</A> - convert molecule attributes to localvectors/arrays
+<LI><A HREF = "compute_property_chunk.html">property/chunk</A> - extract various per-chunk attributes
 <LI><A HREF = "compute_rdf.html">rdf</A> - radial distribution function g(r) histogram of group of atoms
 <LI><A HREF = "compute_reduce.html">reduce</A> - combine per-atom quantities into a single global value
 <LI><A HREF = "compute_reduce.html">reduce/region</A> - same as compute reduce, within a region
@@ -230,6 +229,7 @@ page</A>.
 <LI><A HREF = "compute_stress_atom.html">stress/atom</A> - stress tensor for each atom
 <LI><A HREF = "compute_temp.html">temp</A> - temperature of group of atoms
 <LI><A HREF = "compute_temp_asphere.html">temp/asphere</A> - temperature of aspherical particles
+<LI><A HREF = "compute_temp_chunk.html">temp/chunk</A> - temperature of each chunk
 <LI><A HREF = "compute_temp_com.html">temp/com</A> - temperature after subtracting center-of-mass velocity
 <LI><A HREF = "compute_temp_deform.html">temp/deform</A> - temperature excluding box deformation velocity
 <LI><A HREF = "compute_temp_partial.html">temp/partial</A> - temperature excluding one or more dimensions of velocity
@@ -238,7 +238,9 @@ page</A>.
 <LI><A HREF = "compute_temp_region.html">temp/region</A> - temperature of a region of atoms
 <LI><A HREF = "compute_temp_sphere.html">temp/sphere</A> - temperature of spherical particles
 <LI><A HREF = "compute_ti.html">ti</A> - thermodyanmic integration free energy values
+<LI><A HREF = "compute_torque_chunk.html">torque/chunk</A> - torque applied on each chunk
 <LI><A HREF = "compute_vacf.html">vacf</A> - velocity-autocorrelation function of group of atoms
+<LI><A HREF = "compute_vcm_chunk.html">vcm/chunk</A> - velocity of center-of-mass for each chunk
 <LI><A HREF = "compute_voronoi_atom.html">voronoi/atom</A> - Voronoi volume and neighbors for each atom 
 </UL>
 <P>There are also additional compute styles submitted by users which are
diff --git a/doc/compute.txt b/doc/compute.txt
index c69317808c..0872ded4ae 100644
--- a/doc/compute.txt
+++ b/doc/compute.txt
@@ -175,14 +175,13 @@ are given in the compute section of "this
 page"_Section_commands.html#cmd_5.
 
 "angle/local"_compute_bond_local.html - theta and energy of each angle
-"atom/molecule"_compute_atom_molecule.html - sum per-atom properties for each molecule
 "body/local"_compute_body_local.html - attributes of body sub-particles
 "bond/local"_compute_bond_local.html - distance and energy of each bond
 "centro/atom"_compute_centro_atom.html - centro-symmetry parameter for each atom
 "cluster/atom"_compute_cluster_atom.html - cluster ID for each atom
 "cna/atom"_compute_cna_atom.html - common neighbor analysis (CNA) for each atom
 "com"_compute_com.html - center-of-mass of group of atoms
-"com/molecule"_compute_com_molecule.html - center-of-mass for each molecule
+"com/chunk"_compute_com_chunk.html - center-of-mass for each chunk
 "contact/atom"_compute_contact_atom.html - contact count for each spherical particle
 "coord/atom"_compute_coord_atom.html - coordination number for each atom
 "damage/atom"_compute_damage_atom.html - Peridynamic damage for each atom
@@ -196,15 +195,15 @@ page"_Section_commands.html#cmd_5.
 "event/displace"_compute_event_displace.html - detect event on atom displacement
 "group/group"_compute_group_group.html - energy/force between two groups of atoms
 "gyration"_compute_gyration.html - radius of gyration of group of atoms
-"gyration/molecule"_compute_gyration_molecule.html - radius of gyration for each molecule
+"gyration/chunk"_compute_gyration_chunk.html - radius of gyration for each chunk
 "heat/flux"_compute_heat_flux.html - heat flux through a group of atoms
 "improper/local"_compute_improper_local.html - angle of each improper
-"inertia/molecule"_compute_inertia_molecule.html - inertia tensor for each molecule
+"inertia/chunk"_compute_inertia_chunk.html - inertia tensor for each chunk
 "ke"_compute_ke.html - translational kinetic energy
 "ke/atom"_compute_ke_atom.html - kinetic energy for each atom
 "ke/rigid"_compute_ke_rigid.html - translational kinetic energy of rigid bodies
 "msd"_compute_msd.html - mean-squared displacement of group of atoms
-"msd/molecule"_compute_msd_molecule.html - mean-squared displacement for each molecule
+"msd/chunk"_compute_msd_chunk.html - mean-squared displacement for each chunk
 "msd/nongauss"_compute_msd_nongauss.html - MSD and non-Gaussian parameter of group of atoms
 "pair"_compute_pair.html - values computed by a pair style
 "pair/local"_compute_pair_local.html - distance/energy/force of each pairwise interaction
@@ -214,7 +213,7 @@ page"_Section_commands.html#cmd_5.
 "pressure"_compute_pressure.html - total pressure and pressure tensor
 "property/atom"_compute_property_atom.html - convert atom attributes to per-atom vectors/arrays
 "property/local"_compute_property_local.html - convert local attributes to localvectors/arrays
-"property/molecule"_compute_property_molecule.html - convert molecule attributes to localvectors/arrays
+"property/chunk"_compute_property_chunk.html - extract various per-chunk attributes
 "rdf"_compute_rdf.html - radial distribution function g(r) histogram of group of atoms
 "reduce"_compute_reduce.html - combine per-atom quantities into a single global value
 "reduce/region"_compute_reduce.html - same as compute reduce, within a region
@@ -225,6 +224,7 @@ page"_Section_commands.html#cmd_5.
 "stress/atom"_compute_stress_atom.html - stress tensor for each atom
 "temp"_compute_temp.html - temperature of group of atoms
 "temp/asphere"_compute_temp_asphere.html - temperature of aspherical particles
+"temp/chunk"_compute_temp_chunk.html - temperature of each chunk
 "temp/com"_compute_temp_com.html - temperature after subtracting center-of-mass velocity
 "temp/deform"_compute_temp_deform.html - temperature excluding box deformation velocity
 "temp/partial"_compute_temp_partial.html - temperature excluding one or more dimensions of velocity
@@ -233,7 +233,9 @@ page"_Section_commands.html#cmd_5.
 "temp/region"_compute_temp_region.html - temperature of a region of atoms
 "temp/sphere"_compute_temp_sphere.html - temperature of spherical particles
 "ti"_compute_ti.html - thermodyanmic integration free energy values
+"torque/chunk"_compute_torque_chunk.html - torque applied on each chunk
 "vacf"_compute_vacf.html - velocity-autocorrelation function of group of atoms
+"vcm/chunk"_compute_vcm_chunk.html - velocity of center-of-mass for each chunk
 "voronoi/atom"_compute_voronoi_atom.html - Voronoi volume and neighbors for each atom :ul
 
 There are also additional compute styles submitted by users which are
diff --git a/doc/compute_atom_molecule.html b/doc/compute_atom_molecule.html
deleted file mode 100644
index 419c065285..0000000000
--- a/doc/compute_atom_molecule.html
+++ /dev/null
@@ -1,128 +0,0 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
-
-
-
-
-
-
-<HR>
-
-<H3>compute atom/molecule command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID atom/molecule input1 input2 ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
-
-<LI>atom/molecule = style name of this compute command 
-
-<LI>one or more inputs can be listed 
-
-<LI>input = c_ID, c_ID[N], f_ID, f_ID[N], v_name 
-
-<PRE>  c_ID = per-atom vector calculated by a compute with ID
-  c_ID[I] = Ith column of per-atom array calculated by a compute with ID
-  f_ID = per-atom vector calculated by a fix with ID
-  f_ID[I] = Ith column of per-atom array calculated by a fix with ID
-  v_name = per-atom vector calculated by an atom-style variable with name 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all atom/molecule c_ke c_pe
-compute 1 top atom/molecule v_myFormula c_stress[3] 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a calculation that sums per-atom values on a per-molecule
-basis, one per listed input.  The inputs can <A HREF = "compute.html">computes</A>,
-<A HREF = "fix.html">fixes</A>, or <A HREF = "variable.html">variables</A> that generate per-atom
-quantities.  Note that attributes stored by atoms, such as mass or
-force, can also be summed on a per-molecule basis, by accessing these
-quantities via the <A HREF = "compute_property_atom.html">compute property/atom</A>
-command.
-</P>
-<P>Each listed input is operated on independently.  Only atoms within the
-specified group contribute to the per-molecule sum.  Note that compute
-or fix inputs define their own group which may affect the quantities
-they return.  For example, if a compute is used as an input which
-generates a per-atom vector, it will generate values of 0.0 for atoms
-that are not in the group specified for that compute.
-</P>
-<P>The ordering of per-molecule quantities produced by this compute is
-consistent with the ordering produced by other compute commands that
-generate per-molecule datums.  Conceptually, the molecule IDs will be
-in ascending order for any molecule with one or more of its atoms in
-the specified group.
-</P>
-<P>If an input begins with "c_", a compute ID must follow which has been
-previously defined in the input script and which generates per-atom
-quantities.  See the individual <A HREF = "compute.html">compute</A> doc page for
-details.  If no bracketed integer is appended, the vector calculated
-by the compute is used.  If a bracketed integer is appended, the Ith
-column of the array calculated by the compute is used.  Users can also
-write code for their own compute styles and <A HREF = "Section_modify.html">add them to
-LAMMPS</A>.
-</P>
-<P>If an input begins with "f_", a fix ID must follow which has been
-previously defined in the input script and which generates per-atom
-quantities.  See the individual <A HREF = "fix.html">fix</A> doc page for details.
-Note that some fixes only produce their values on certain timesteps,
-which must be compatible with when compute atom/molecule references
-the values, else an error results.  If no bracketed integer is
-appended, the vector calculated by the fix is used.  If a bracketed
-integer is appended, the Ith column of the array calculated by the fix
-is used.  Users can also write code for their own fix style and <A HREF = "Section_modify.html">add
-them to LAMMPS</A>.
-</P>
-<P>If an input begins with "v_", a variable name must follow which has
-been previously defined in the input script.  It must be an
-<A HREF = "variable.html">atom-style variable</A>.  Atom-style variables can
-reference thermodynamic keywords and various per-atom attributes, or
-invoke other computes, fixes, or variables when they are evaluated, so
-this is a very general means of generating per-atom quantities to sum
-on a per-molecule basis.
-</P>
-<P>Here is an example of using this command to sum up the components of
-total force on each molecule and print them to a file every 1000
-timesteps.  The printed values could also be time-averaged by the fix
-ave/time command if desired, by changing "1000 1 1000" to "10 100
-1000" (for example):
-</P>
-<PRE>compute 1 all property/atom fx fy fz
-compute 2 all atom/molecule c_1[1] c_1[2] c_1[3]
-fix 1 all ave/time 1000 1 1000 c_2 mode vector file tmp.molecule.force 
-</PRE>
-<HR>
-
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global vector or global array depending on
-the number of input values.  The length of the vector or number of
-rows in the array is the number of molecules.  If a single input is
-specified, a global vector is produced.  If two or more inputs are
-specified, a global array is produced where the number of columns =
-the number of inputs.  The vector or array can be accessed by any
-command that uses global values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
-section</A> for an overview of LAMMPS output
-options.
-</P>
-<P>All the vector or array values calculated by this compute are
-"extensive".
-</P>
-<P>The vector or array values will be in whatever <A HREF = "units.html">units</A> the
-input quantities are in.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute.html">compute</A>, <A HREF = "fix.html">fix</A>, <A HREF = "variable.html">variable</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
diff --git a/doc/compute_atom_molecule.txt b/doc/compute_atom_molecule.txt
deleted file mode 100644
index 88e8c9eb6d..0000000000
--- a/doc/compute_atom_molecule.txt
+++ /dev/null
@@ -1,118 +0,0 @@
-"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
-
-:link(lws,http://lammps.sandia.gov)
-:link(ld,Manual.html)
-:link(lc,Section_commands.html#comm)
-
-:line
-
-compute atom/molecule command :h3
-
-[Syntax:]
-
-compute ID group-ID atom/molecule input1 input2 ... :pre
-
-ID, group-ID are documented in "compute"_compute.html command :ulb,l
-atom/molecule = style name of this compute command :l
-one or more inputs can be listed :l
-input = c_ID, c_ID\[N\], f_ID, f_ID\[N\], v_name :l
-  c_ID = per-atom vector calculated by a compute with ID
-  c_ID\[I\] = Ith column of per-atom array calculated by a compute with ID
-  f_ID = per-atom vector calculated by a fix with ID
-  f_ID\[I\] = Ith column of per-atom array calculated by a fix with ID
-  v_name = per-atom vector calculated by an atom-style variable with name :pre
-:ule
-
-[Examples:]
-
-compute 1 all atom/molecule c_ke c_pe
-compute 1 top atom/molecule v_myFormula c_stress\[3\] :pre
-
-[Description:]
-
-Define a calculation that sums per-atom values on a per-molecule
-basis, one per listed input.  The inputs can "computes"_compute.html,
-"fixes"_fix.html, or "variables"_variable.html that generate per-atom
-quantities.  Note that attributes stored by atoms, such as mass or
-force, can also be summed on a per-molecule basis, by accessing these
-quantities via the "compute property/atom"_compute_property_atom.html
-command.
-
-Each listed input is operated on independently.  Only atoms within the
-specified group contribute to the per-molecule sum.  Note that compute
-or fix inputs define their own group which may affect the quantities
-they return.  For example, if a compute is used as an input which
-generates a per-atom vector, it will generate values of 0.0 for atoms
-that are not in the group specified for that compute.
-
-The ordering of per-molecule quantities produced by this compute is
-consistent with the ordering produced by other compute commands that
-generate per-molecule datums.  Conceptually, the molecule IDs will be
-in ascending order for any molecule with one or more of its atoms in
-the specified group.
-
-If an input begins with "c_", a compute ID must follow which has been
-previously defined in the input script and which generates per-atom
-quantities.  See the individual "compute"_compute.html doc page for
-details.  If no bracketed integer is appended, the vector calculated
-by the compute is used.  If a bracketed integer is appended, the Ith
-column of the array calculated by the compute is used.  Users can also
-write code for their own compute styles and "add them to
-LAMMPS"_Section_modify.html.
-
-If an input begins with "f_", a fix ID must follow which has been
-previously defined in the input script and which generates per-atom
-quantities.  See the individual "fix"_fix.html doc page for details.
-Note that some fixes only produce their values on certain timesteps,
-which must be compatible with when compute atom/molecule references
-the values, else an error results.  If no bracketed integer is
-appended, the vector calculated by the fix is used.  If a bracketed
-integer is appended, the Ith column of the array calculated by the fix
-is used.  Users can also write code for their own fix style and "add
-them to LAMMPS"_Section_modify.html.
-
-If an input begins with "v_", a variable name must follow which has
-been previously defined in the input script.  It must be an
-"atom-style variable"_variable.html.  Atom-style variables can
-reference thermodynamic keywords and various per-atom attributes, or
-invoke other computes, fixes, or variables when they are evaluated, so
-this is a very general means of generating per-atom quantities to sum
-on a per-molecule basis.
-
-Here is an example of using this command to sum up the components of
-total force on each molecule and print them to a file every 1000
-timesteps.  The printed values could also be time-averaged by the fix
-ave/time command if desired, by changing "1000 1 1000" to "10 100
-1000" (for example):
-
-compute 1 all property/atom fx fy fz
-compute 2 all atom/molecule c_1\[1\] c_1\[2\] c_1\[3\]
-fix 1 all ave/time 1000 1 1000 c_2 mode vector file tmp.molecule.force :pre
-
-:line
-
-[Output info:]
-
-This compute calculates a global vector or global array depending on
-the number of input values.  The length of the vector or number of
-rows in the array is the number of molecules.  If a single input is
-specified, a global vector is produced.  If two or more inputs are
-specified, a global array is produced where the number of columns =
-the number of inputs.  The vector or array can be accessed by any
-command that uses global values from a compute as input.  See "this
-section"_Section_howto.html#howto_15 for an overview of LAMMPS output
-options.
-
-All the vector or array values calculated by this compute are
-"extensive".
-
-The vector or array values will be in whatever "units"_units.html the
-input quantities are in.
-
-[Restrictions:] none
-
-[Related commands:]
-
-"compute"_compute.html, "fix"_fix.html, "variable"_variable.html
-
-[Default:] none
diff --git a/doc/compute_chunk_atom.html b/doc/compute_chunk_atom.html
new file mode 100644
index 0000000000..24d4598c62
--- /dev/null
+++ b/doc/compute_chunk_atom.html
@@ -0,0 +1,568 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
+
+
+
+
+
+
+<HR>
+
+<H3>compute chunk/atom command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID chunk/atom style args keyword values ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
+
+<LI>chunk/atom = style name of this compute command 
+
+<PRE>style = <I>bin/1d</I> or <I>bin/2d</I> or <I>bin/3d</I> or <I>type</I> or <I>molecule</I> or <I>compute/fix/variable</I>
+  <I>bin/1d</I> args = dim origin delta
+    dim = <I>x</I> or <I>y</I> or <I>z</I>
+    origin = <I>lower</I> or <I>center</I> or <I>upper</I> or coordinate value (distance units)
+    delta = thickness of spatial bins in dim (distance units)
+  <I>bin/2d</I> args = dim origin delta dim origin delta
+    dim = <I>x</I> or <I>y</I> or <I>z</I>
+    origin = <I>lower</I> or <I>center</I> or <I>upper</I> or coordinate value (distance units)
+    delta = thickness of spatial bins in dim (distance units)
+  <I>bin/3d</I> args = dim origin delta dim origin delta dim origin delta
+    dim = <I>x</I> or <I>y</I> or <I>z</I>
+    origin = <I>lower</I> or <I>center</I> or <I>upper</I> or coordinate value (distance units)
+    delta = thickness of spatial bins in dim (distance units)
+  <I>type</I> args = none
+  <I>molecule</I> args = none
+  <I>compute/fix/variable</I> = c_ID, c_ID[I], f_ID, f_ID[I], v_name with no args
+    c_ID = per-atom vector calculated by a compute with ID
+    c_ID[I] = Ith column of per-atom array calculated by a compute with ID
+    f_ID = per-atom vector calculated by a fix with ID
+    f_ID[I] = Ith column of per-atom array calculated by a fix with ID
+    v_name = per-atom vector calculated by an atom-style variable with name 
+</PRE>
+<LI>zero or more keyword/values pairs may be appended 
+
+<LI>keyword = <I>region</I> or <I>nchunk</I> or <I>static</I> or <I>compress</I> or <I>bound</I> or <I>discard</I> or <I>units</I> 
+
+<PRE>  <I>region</I> value = region-ID
+    region-ID = ID of region atoms must be in to be part of a chunk
+  <I>nchunk</I> value = <I>once</I> or <I>every</I>
+    once = only compute the number of chunks once
+    every = re-compute the number of chunks whenever invoked
+  <I>limit</I> values = 0 or Nc max or Nc exact
+    0 = no limit on the number of chunks
+    Nc max = limit number of chunks to be <= Nc
+    Nc exact = set number of chunks to exactly Nc
+  <I>ids</I> value = <I>once</I> or <I>nfreq</I> or <I>every</I>
+    once = assign chunk IDs to atoms only once, they persist thereafter
+    nfreq = assign chunk IDs to atoms only once every Nfreq steps (if invoked by <A HREF = "fix_ave_chunk.html">fix ave/chunk</A> which sets Nfreq)
+    every = assign chunk IDs to atoms whenever invoked
+  <I>compress</I> value = <I>yes</I> or <I>no</I>
+    yes = compress chunk IDs to eliminate IDs with no atoms
+    no = do not compress chunk IDs even if some IDs have no atoms
+  <I>discard</I> value = <I>yes</I> or <I>no</I> or <I>mixed</I>
+    yes = discard atoms with out-of-range chunk IDs by assigning a chunk ID = 0
+    no = keep atoms with out-of-range chunk IDs by assigning a valid chunk ID
+    mixed = keep or discard such atoms according to spatial binning rule
+  <I>bound</I> values = x/y/z lo hi
+    x/y/z = <I>x</I> or <I>y</I> or <I>z</I> to bound sptial bins in this dimension
+    lo = <I>lower</I> or coordinate value (distance units)
+    hi = <I>upper</I> or coordinate value (distance units)
+  <I>units</I> value = <I>box</I> or <I>lattice</I> or <I>reduced</I> 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all chunk/atom type
+compute 1 all chunk/atom bin/1d z lower 0.02 units reduced
+compute 1 all chunk/atom bin/2d z lower 1.0 y 0.0 2.5
+compute 1 all chunk/atom molecule region sphere nchunk once ids once compress yes 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates an integer chunk ID from 1 to
+Nchunk for each atom in the group.  Values of chunk IDs are determined
+by the <I>style</I> of chunk, which can be based on atom type or molecule
+ID or spatial binning or a per-atom property or value calculated by
+another <A HREF = "compute.html">compute</A>, <A HREF = "fix.html">fix</A>, or <A HREF = "variable.html">atom-style
+variable</A>.  Per-atom chunk IDs can be used by other
+computes with "chunk" in their style name, such as <A HREF = "compute_com_chunk.html">compute
+com/chunk</A> or <A HREF = "compute_msd_chunk.html">compute
+msd/chunk</A>.  Or they can be used by the <A HREF = "fix_ave_chunk.html">fix
+ave/chunk</A> command to sum and time average a
+variety of per-atom properties over the atoms in each chunk.  Or they
+can simply be accessed by any command that uses per-atom values from a
+compute as input, as discussed in <A HREF = "Section_howto.html#howto_15">Section_howto
+15</A>.
+</P>
+<P>See <A HREF = "Section_howto.html#howto_23">Section_howto 23</A> for an overview of
+how this compute can be used with a variety of other commands to
+tabulate properties of a simulation.  The howto section gives several
+examples of input script commands that can be used to calculate
+interesting properties.
+</P>
+<P>Conceptually it is important to realize that this compute does two
+simple things.  First, it sets the value of <I>Nchunk</I> = the number of
+chunks, which can be a constant value or change over time.  Second, it
+assigns each atom to a chunk via a chunk ID.  Chunk IDs range from 1
+to <I>Nchunk</I> inclusive; some chunks may have no atoms assigned to them.
+Atoms that do not belong to any chunk are assigned a value of 0.  Note
+that the two operations are not always performed together.  For
+example, spatial bins can be setup once (which sets <I>Nchunk</I>), and
+atoms assigned to those bins many times thereafter (setting their
+chunk IDs).
+</P>
+<P>All other commands in LAMMPS that use chunk IDs assume there are
+<I>Nchunk</I> number of chunks, and that every atom is assigned to one of
+those chunks, or not assigned to any chunk.
+</P>
+<P>There are many options for specifying for how and when <I>Nchunk</I> is
+calculated, and how and when chunk IDs are assigned to atoms.  The
+details depend on the chunk <I>style</I> and its <I>args</I>, as well as
+optional keyword settings.  They can also depend on whether a <A HREF = "fix_ave_chunk.html">fix
+ave/chunk</A> command is using this compute, since
+that command requires <I>Nchunk</I> to remain static across windows of
+timesteps it specifies, while it accumulates per-chunk averages.
+</P>
+<P>The details are described below.
+</P>
+<HR>
+
+<HR>
+
+<P>The different chunk styles operate as follows.  For each style, how it
+calculates <I>Nchunk</I> and assigns chunk IDs to atoms is explained.  Note
+that using the optional keywords can change both of those actions, as
+described further below where the keywords are discussed.
+</P>
+<HR>
+
+<P>The <I>binning</I> styles perform a spatial binning of atoms, and assign an
+atom the chunk ID corresponding to the bin number it is in.  <I>Nchunk</I>
+is set to the number of bins, which can change if the simulation box
+size changes.
+</P>
+<P>The <I>bin/1d</I>, <I>bin/2d</I>, and <I>bin/3d</I> styles define bins as 1d layers
+(slabs), 2d pencils, or 3d boxes.  The <I>dim</I>, <I>origin</I>, and <I>delta</I>
+settings are specified 1, 2, or 3 times.  For 2d or 3d bins, there is
+no restriction on specifying dim = x before dim = y or z, or dim = y
+before dim = z.  Bins in a particular <I>dim</I> have a bin size in that
+dimension given by <I>delta</I>.  In each dimension, bins are defined
+relative to a specified <I>origin</I>, which may be the lower/upper edge of
+the simulation box (in that dimension), or its center point, or a
+specified coordinate value.  Starting at the origin, sufficient bins
+are created in both directions to completely span the simulation box
+or the bounds specified by the optional <I>bounds</I> keyword.
+</P>
+<P>For orthogonal simulation boxes, the bins are layers, pencils, or
+boxes aligned with the xyz coordinate axes.  For triclinic
+(non-orthogonal) simulation boxes, the bin faces are parallel to the
+tilted faces of the simulation box.  See <A HREF = "Section_howto.html#howto_12">this
+section</A> of the manual for a discussion of
+the geometry of triclinic boxes in LAMMPS.  As described there, a
+tilted simulation box has edge vectors a,b,c.  In that nomenclature,
+bins in the x dimension have faces with normals in the "b" cross "c"
+direction.  Bins in y have faces normal to the "a" cross "c"
+direction.  And bins in z have faces normal to the "a" cross "b"
+direction.  Note that in order to define the size and position of
+these bins in an unambiguous fashion, the <I>units</I> option must be set
+to <I>reduced</I> when using a triclinic simulation box, as noted below.
+</P>
+<P>The meaning of <I>origin</I> and <I>delta</I> for triclinic boxes is as follows.
+Consider a triclinic box with bins that are 1d layers or slabs in the
+x dimension.  No matter how the box is tilted, an <I>origin</I> of 0.0
+means start layers at the lower "b" cross "c" plane of the simulation
+box and an <I>origin</I> of 1.0 means to start layers at the upper "b"
+cross "c" face of the box.  A <I>delta</I> value of 0.1 in <I>reduced</I> units
+means there will be 10 layers from 0.0 to 1.0, regardless of the
+current size or shape of the simulation box.
+</P>
+<P>The created bins (and hence the chunk IDs) are numbered consecutively
+from 1 to the number of bins = <I>Nchunk</I>.  For 2d and 3d bins, the
+numbering varies most rapidly in the first dimension (which could be
+x, y, or z), next rapidly in the 2nd dimension, and most slowly in the
+3rd dimension.
+</P>
+<P>Each time this compute is invoked, each atom is mapped to a bin based
+on its current position.  Note that between reneighboring timesteps,
+atoms can move outside the current simulation box.  If the box is
+periodic (in that dimension) the atom is remapping into the periodic
+box for purposes of binning.  If the box in not periodic, the atom may
+have moved outside the bounds of all bins.  If an atom is not inside
+any bin, the <I>discard</I> keyword is used to determine how a chunk ID is
+assigned to the atom.
+</P>
+<HR>
+
+<P>The <I>type</I> style uses the atom type as the chunk ID.  <I>Nchunk</I> is set
+to the number of atom types defined for the simulation, e.g. via the
+<A HREF = "create_box.html">create_box</A> or <A HREF = "read_data.html">read_data</A> commands.
+</P>
+<HR>
+
+<P>The <I>molecule</I> style uses the molecule ID of each atom as its chunk
+ID.  <I>Nchunk</I> is set to the largest chunk ID.  Note that this excludes
+molecule IDs for atoms which are not in the specified group or
+optional region.
+</P>
+<P>There is no requirement that all atoms in a particular molecule are
+assigned the same chunk ID (zero or non-zero), though you probably
+want that to be the case, if you wish to compute a per-molecule
+property.  LAMMPS will issue a warning if that is not the case, but
+only the first time that <I>Nchunk</I> is calculated.
+</P>
+<P>Note that atoms with a molecule ID = 0, which may be non-molecular
+solvent atoms, have an out-of-range chunk ID.  These atoms are
+discarded (not assigned to any chunk) or assigned to <I>Nchunk</I>,
+depending on the value of the <I>discard</I> keyword.
+</P>
+<HR>
+
+<P>The <I>compute/fix/variable</I> styles set the chunk ID of each atom based
+on a quantity calculated and stored by a compute, fix, or variable.
+In each case, it must be a per-atom quantity.  In each case the
+referenced floating point values are converted to an integer chunk ID
+as follows.  The floating point value is truncated (rounded down) to
+an integer value.  If the integer value is <= 0, then a chunk ID of 0
+is assigned to the atom.  If the integer value is > 0, it becomes the
+chunk ID to the atom.  <I>Nchunk</I> is set to the largest chunk ID.  Note
+that this excludes atoms which are not in the specified group or
+optional region.
+</P>
+<P>If the style begins with "c_", a compute ID must follow which has been
+previously defined in the input script.  If no bracketed integer is
+appended, the per-atom vector calculated by the compute is used.  If a
+bracketed integer is appended, the Ith column of the per-atom array
+calculated by the compute is used.  Users can also write code for
+their own compute styles and <A HREF = "Section_modify.html">add them to LAMMPS</A>.
+</P>
+<P>If the style begins with "f_", a fix ID must follow which has been
+previously defined in the input script.  If no bracketed integer is
+appended, the per-atom vector calculated by the fix is used.  If a
+bracketed integer is appended, the Ith column of the per-atom array
+calculated by the fix is used.  Note that some fixes only produce
+their values on certain timesteps, which must be compatible with the
+timestep on which this compute accesses the fix, else an error
+results.  Users can also write code for their own fix styles and <A HREF = "Section_modify.html">add
+them to LAMMPS</A>.
+</P>
+<P>If a value begins with "v_", a variable name for an <I>atom</I> or
+<I>atomfile</I> style <A HREF = "variable.html">variable</A> must follow which has been
+previously defined in the input script.  Variables of style <I>atom</I> can
+reference thermodynamic keywords and various per-atom attributes, or
+invoke other computes, fixes, or variables when they are evaluated, so
+this is a very general means of generating per-atom quantities to
+treat as a chunk ID.
+</P>
+<HR>
+
+<HR>
+
+<P>Normally, <I>Nchunk</I> = the number of chunks, is re-calculated every time
+this fix is invoked, though the value may or may not change.  As
+explained below, the <I>nchunk</I> keyword can be set to <I>once</I> which means
+<I>Nchunk</I> will never change.
+</P>
+<P>If a <A HREF = "fix_ave_chunk.html">fix ave/chunk</A> command uses this compute, it
+can also turn off the re-calculation of <I>Nchunk</I> for one or more
+windows of timesteps.  The extent of the windows, during which Nchunk
+is held constant, are determined by the <I>Nevery</I>, <I>Nrepeat</I>, <I>Nfreq</I>
+values and the <I>ave</I> keyword setting that are used by the <A HREF = "fix_ave_chunk.html">fix
+ave/chunk</A> command.
+</P>
+<P>Specifically, if <I>ave</I> = <I>one</I>, then for each span of <I>Nfreq</I>
+timesteps, <I>Nchunk</I> is held constant between the first timestep when
+averaging is done (within the Nfreq-length window), and the last
+timestep when averaging is done (multiple of Nfreq).  If <I>ave</I> =
+<I>running</I> or <I>window</I>, then <I>Nchunk</I> is held constant forever,
+starting on the first timestep when the <A HREF = "fix_ave_chunk.html">fix
+ave/chunk</A> command invokes this compute.
+</P>
+<P>Note that multiple <A HREF = "fix_ave_chunk.html">fix ave/chunk</A> commands can use
+the same compute chunk/atom compute.  However, the time windows they
+induce for holding <I>Nchunk</I> constant must be identical, else an error
+will be generated.
+</P>
+<HR>
+
+<HR>
+
+<P>The various optional keywords operate as follows.  Note that some of
+them function differently or are ignored by different chunk styles.
+Some of them also have different default values, depending on
+the chunk style, as listed below.
+</P>
+<P>The <I>region</I> keyword applies to all chunk styles.  If used, an atom
+must be in both the specified group and the specified geometric
+<A HREF = "region.html">region</A> to be assigned to a chunk.
+</P>
+<HR>
+
+<P>The <I>nchunk</I> keyword applies to all chunk styles.  It specifies how
+often <I>Nchunk</I> is recalculated, which in turn can affect the chunk IDs
+assigned to individual atoms.
+</P>
+<P>If <I>nchunk</I> is set to <I>once</I>, then <I>Nchunk</I> is only calculated once,
+the first time this compute is invoked.  If <I>nchunk</I> is set to
+<I>every</I>, then <I>Nchunk</I> is re-calculated every time the compute is
+invoked.  Note that, as described above, the use of this compute
+by the <A HREF = "fix_ave_chunk.html">fix ave/chunk</A> command can override
+the <I>every</I> setting.
+</P>
+<P>The default values for <I>nchunk</I> are listed below and depend on the
+chunk style and other system and keyword settings.  They attempt to
+represent typical use cases for the various chunk styles.  The
+<I>nchunk</I> value can always be set explicitly if desired.
+</P>
+<HR>
+
+<P>The <I>limit</I> keyword can be used to limit the calculated value of
+<I>Nchunk</I> = the number of chunks.  The limit is applied each time
+<I>Nchunk</I> is calculated, which also limits the chunk IDs assigned to
+any atom.  The <I>limit</I> keyword is used by all chunk styles except the
+<I>binning</I> styles, which ignore it.  This is because the number of bins
+can be tailored using the <I>bound</I> keyword (described below) which
+effectively limits the size of <I>Nchunk</I>.
+</P>
+<P>If <I>limit</I> is set to <I>Nc</I> = 0, then no limit is imposed on <I>Nchunk</I>,
+though the <I>compress</I> keyword can still be used to reduce <I>Nchunk</I>, as
+described below.
+</P>
+<P>If <I>Nc</I> > 0, then the effect of the <I>limit</I> keyword depends on whether
+the <I>compress</I> keyword is also used with a setting of <I>yes</I>, and
+whether the <I>compress</I> keyword is specified before the <I>limit</I> keyword
+or after.
+</P>
+<P>In all cases, <I>Nchunk</I> is first calculated in the usual way for each
+chunk style, as described above.
+</P>
+<P>First, here is what occurs if <I>compress yes</I> is not set.  If <I>limit</I>
+is set to <I>Nc max</I>, then <I>Nchunk</I> is reset to the smaller of <I>Nchunk</I>
+and <I>Nc</I>.  If <I>limit</I> is set to <I>Nc exact</I>, then <I>Nchunk</I> is reset to
+<I>Nc</I>, whether the original <I>Nchunk</I> was larger or smaller than <I>Nc</I>.
+If <I>Nchunk</I> shrank due to the <I>limit</I> setting, then atom chunk IDs >
+<I>Nchunk</I> will be reset to 0 or <I>Nchunk</I>, depending on the setting of
+the <I>discard</I> keyword.  If <I>Nchunk</I> grew, there will simply be some
+chunks with no atoms assigned to them.
+</P>
+<P>If <I>compress yes</I> is set, and the <I>compress</I> keyword comes before the
+<I>limit</I> keyword, the compression operation is performed first, as
+described below, which resets <I>Nchunk</I>.  The <I>limit</I> keyword is then
+applied to the new <I>Nchunk</I> value, exactly as described in the
+preceeding paragraph.  Note that in this case, all atoms will end up
+with chunk IDs <= <I>Nc</I>, but their original values (e.g. molecule ID or
+compute/fix/variable value) may have been > <I>Nc</I>, because of the
+compression operation.
+</P>
+<P>If <I>compress yes</I> is set, and the <I>compress</I> keyword comes after the
+<I>limit</I> keyword, then the <I>limit</I> value of <I>Nc</I> is applied first to
+the uncompressed value of <I>Nchunk</I>, but only if <I>Nc</I> < <I>Nchunk</I>
+(whether <I>Nc max</I> or <I>Nc exact</I> is used).  This effectively means all
+atoms with chunk IDs > <I>Nc</I> have their chunk IDs reset to 0 or <I>Nc</I>,
+depending on the setting of the <I>discard</I> keyword.  The compression
+operation is then performed, which may shrink <I>Nchunk</I> further.  If
+the new <I>Nchunk</I> < <I>Nc</I> and <I>limit</I> = <I>Nc exact</I> is specified, then
+<I>Nchunk</I> is reset to <I>Nc</I>, which results in extra chunks with no atoms
+assigned to them.  Note that in this case, all atoms will end up with
+chunk IDs <= <I>Nc</I>, and their original values (e.g. molecule ID or
+compute/fix/variable value) will also have been <= <I>Nc</I>.
+</P>
+<HR>
+
+<P>The <I>ids</I> keyword applies to all chunk styles.  If the setting is
+<I>once</I> then the chunk IDs assigned to atoms the first time this
+compute is invoked will be permanent, and never be re-computed.
+</P>
+<P>If the setting is <I>nfreq</I> and if a <A HREF = "fix_ave_chunk.html">fix ave/chunk</A>
+command is using this compute, then in each of the <I>Nchunk</I> = constant
+time windows (discussed above), the chunk ID's assigned to atoms on
+the first step of the time window will persist until the end of the
+time window.
+</P>
+<P>If the setting is <I>every</I>, which is the default, then chunk IDs are
+re-calculated on any timestep this compute is invoked.
+</P>
+<P>IMPORTANT NOTE: If you want the persistent chunk-IDs calculated by
+this compute to be continuous when running from a <A HREF = "read_restart.html">restart
+file</A>, then you should use the same ID for this
+compute, as in the original run.  This is so that the fix this compute
+creates to store per-atom quantities will also have the same ID, and
+thus be initialized correctly with chunk IDs from the restart file.
+</P>
+<HR>
+
+<P>The <I>compress</I> keyword applies to all chunk styles and affects how
+<I>Nchunk</I> is calculated, which in turn affects the chunk IDs assigned
+to each atom.  It is useful for converting a "sparse" set of chunk IDs
+(with many IDs that have no atoms assigned to them), into a "dense"
+set of IDs, where every chunk has one or more atoms assigned to it.
+</P>
+<P>Two possible use cases are as follows.  If a large simulation box is
+mostly empty space, then the <I>binning</I> style may produce many bins
+with no atoms.  If <I>compress</I> is set to <I>yes</I>, only bins with atoms
+will be contribute to <I>Nchunk</I>.  Likewise, the <I>molecule</I> or
+<I>compute/fix/variable</I> styles may produce large <I>Nchunk</I> values.  For
+example, the <A HREF = "compute_cluster_atom.html">compute cluster/atom</A> command
+assigns every atom an atom ID for one of the atoms it is clustered
+with.  For a million-atom system with 5 clusters, there would only be
+5 unique chunk IDs, but the largest chunk ID might be 1 million,
+resulting in <I>Nchunk</I> = 1 million.  If <I>compress</I> is set to <I>yes</I>,
+<I>Nchunk</I> will be reset to 5.
+</P>
+<P>If <I>compress</I> is set to <I>no</I>, which is the default, no compression is
+done.  If it is set to <I>yes</I>, all chunk IDs with no atoms are removed
+from the list of chunk IDs, and the list is sorted.  The remaining
+chunk IDs are renumbered from 1 to <I>Nchunk</I> where <I>Nchunk</I> is the new
+length of the list.  The chunk IDs assigned to each atom reflect
+the new renumbering from 1 to <I>Nchunk</I>.
+</P>
+<P>The original chunk IDs (before renumbering) can be accessed by the
+<A HREF = "compute_property_chunk.html">compute property/chunk</A> command and its
+<I>id</I> keyword, or by the <A HREF = "fix_ave_chunk.html">fix ave/chunk</A> command
+which outputs the original IDs as one of the columns in its global
+output array.  For example, using the "compute cluster/atom" command
+discussed above, the original 5 unique chunk IDs might be atom IDs
+(27,4982,58374,857838,1000000).  After compresion, these will be
+renumbered to (1,2,3,4,5).  The original values (27,...,1000000) can
+be output to a file by the <A HREF = "fix_ave_chunk.html">fix ave/chunk</A> command,
+or by using the <A HREF = "fix_ave_time.html">fix ave/time</A> command in
+conjunction with the <A HREF = "compute_property_chunk.html">compute
+property/chunk</A> command.
+</P>
+<P>IMPORTANT NOTE: The compression operation requires global
+communication across all processors to share their chunk ID values.
+It can require large memory on every processor to store them, even
+after they are compressed, if there are are a large number of unique
+chunk IDs with atoms assigned to them.  It uses a STL map to find
+unique chunk IDs and store them in sorted order.  Each time an atom is
+assigned a compressed chunk ID, it must access the STL map.  All of
+this means that compression can be expensive, both in memory and CPU
+time.  The use of the <I>limit</I> keyword in conjunction with the
+<I>compress</I> keyword can affect these costs, depending on which keyword
+is used first.  So use this option with care.
+</P>
+<HR>
+
+<P>The <I>discard</I> keyword applies to all chunk styles.  It affects what
+chunk IDs are assigned to atoms that do not match one of the valid
+chunk IDs from 1 to <I>Nchunk</I>.  Note that it does not apply to atoms
+that are not in the specified group or optionally specified region.
+Those atoms are always assigned a chunk ID = 0.
+</P>
+<P>If the calculated chunk ID for an atom is not within the range 1 to
+<I>Nchunk</I> then it is a "discard" atom.  Note that <I>Nchunk</I> may have
+been shrunk by the <I>limit</I> keyword.  Or the <I>compress</I> keyword may
+have eliminated chunk IDs that were valid before the compression took
+place, and are now not in the compressed list.  Also note that for the
+<I>molecule</I> chunk style, if new molecules are added to the system,
+their chunk IDs may exceed a previously calculated <I>Nchunk</I>.
+Likewise, evaluation of a compute/fix/variable on a later timestep may
+return chunk IDs that are invalid for the previously calculated
+<I>Nchunk</I>.
+</P>
+<P>All the chunk styles except the <I>binning</I> styles, must use <I>discard</I>
+set to either <I>yes</I> or <I>no</I>.  If <I>discard</I> is set to <I>yes</I>, which is
+the default, then every "discard" atom has its chunk ID set to 0.  If
+<I>discard</I> is set to <I>no</I>, every "discard" atom has its chunk ID set to
+<I>Nchunk</I>.  I.e. it becomes part of the last chunk.
+</P>
+<P>The <I>binning</I> styles use the <I>discard</I> keyword to decide whether to
+discard atoms outside the spatial domain covered by bins, or to assign
+them to the bin they are nearest to.  Details are as follows.
+</P>
+<P>If <I>discard</I> is set to <I>yes</I>, an out-of-domain atom will have its
+chunk ID set to 0.  If <I>discard</I> is set to <I>no</I>, the atom will have
+its chunk ID set to the first or last bin in that dimension.  If
+(discard</I> is set to <I>mixed</I>, which is the default, it will only have
+its chunk ID set to the first or last bin if bins extend to the
+simulation box boundary in that dimension.  This is the case if the
+<I>bound</I> keyword settings are <I>lower</I> and <I>upper</I>, which is the
+default.  If the <I>bound</I> keyword settings are numeric values, then the
+atom will have its chunk ID set to 0 if it is outside the bounds of
+any bin.  Note that in this case, it is possible that the first or
+last bin extends beyond the numeric <I>bounds</I> settings, depending on
+the specified <I>origin</I>.  If this is the case, the chunk ID of the atom
+is only set to 0 if it is outside the first or last bin, not if it is
+simply outside the numeric <I>bounds</I> setting.
+</P>
+<HR>
+
+<P>The <I>bound</I> keyword only applies to the <I>binning</I> styles; otherwise it
+is ignored.  It can be used one or more times to limit the extent of
+bin coverage in a specified dimension, i.e. to only bin a portion of
+the box.  If the <I>lo</I> setting is <I>lower</I> or the <I>hi</I> setting is
+<I>upper</I>, the bin extent in that direction extends to the box boundary.
+If a numeric value is used for <I>lo</I> and/or <I>hi</I>, then the bin extent
+in the <I>lo</I> or <I>hi</I> direction extends only to that value, which is
+assumed to be inside (or at least near) the simulation box boundaries,
+though LAMMPS does not check for this.  Note that using the <I>bound</I>
+keyword typically reduces the total number of bins and thus the number
+of chunks <I>Nchunk</I>.
+</P>
+<P>The <I>units</I> keyword only applies to the <I>binning</I> styles; otherwise it
+is ignored.  It determines the meaning of the distance units used for
+the bin sizes <I>delta</I> and for <I>origin</I> and <I>bounds</I> values if they are
+coordinate values.  For orthogonal simulation boxes, any of the 3
+options may be used.  For non-orthogonal (triclinic) simulation boxes,
+only the <I>reduced</I> option may be used.
+</P>
+<P>A <I>box</I> value selects standard distance units as defined by the
+<A HREF = "units.html">units</A> command, e.g. Angstroms for units = real or metal.
+A <I>lattice</I> value means the distance units are in lattice spacings.
+The <A HREF = "lattice.html">lattice</A> command must have been previously used to
+define the lattice spacing.  A <I>reduced</I> value means normalized
+unitless values between 0 and 1, which represent the lower and upper
+faces of the simulation box respectively.  Thus an <I>origin</I> value of
+0.5 means the center of the box in any dimension.  A <I>delta</I> value of
+0.1 means 10 bins span the box in that dimension.
+</P>
+<HR>
+
+<HR>
+
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a per-atom vector, which can be accessed by
+any command that uses per-atom values from a compute as input.  See
+<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
+LAMMPS output options.
+</P>
+<P>The per-atom vector values are unitless chunk IDs, ranging from 1 to
+<I>Nchunk</I> (inclusive) for atoms assigned to chunks, and 0 for atoms not
+belonging to a chunk.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>Even if the <I>nchunk</I> keyword is set to <I>once</I>, the chunk IDs assigned
+to each atom are not stored in a restart files.  This means you cannot
+expect those assignments to persist in a restarted simulation.
+Instead you must re-specify this command and assign atoms to chunks when
+the restarted simulation begins.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_ave_chunk.html">fix ave/chunk</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are as follows:
+</P>
+<UL><LI>region = none
+<LI>nchunk = every if compress is yes, overriding other defaults listed here
+<LI>nchunk = once for type style
+<LI>nchunk = once for mol style if region is none
+<LI>nchunk = every for mol style if region is set
+<LI>nchunk = once for binning style if the simulation box size is static or units = reduced
+<LI>nchunk = every for binning style if the simulation box size is dynamic and units is lattice or box
+<LI>nchunk = every for compute/fix/variable style
+<LI>limit = 0
+<LI>ids = every
+<LI>compress = no
+<LI>discard = yes for all styles except binning
+<LI>discard = mixed for binning styles
+<LI>bound = lower and upper in all dimensions
+<LI>units = lattice 
+</UL>
+</HTML>
diff --git a/doc/compute_chunk_atom.txt b/doc/compute_chunk_atom.txt
new file mode 100644
index 0000000000..f14288502d
--- /dev/null
+++ b/doc/compute_chunk_atom.txt
@@ -0,0 +1,554 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+compute chunk/atom command :h3
+
+[Syntax:]
+
+compute ID group-ID chunk/atom style args keyword values ... :pre
+
+ID, group-ID are documented in "compute"_compute.html command :ulb,l
+chunk/atom = style name of this compute command :l
+style = {bin/1d} or {bin/2d} or {bin/3d} or {type} or {molecule} or {compute/fix/variable}
+  {bin/1d} args = dim origin delta
+    dim = {x} or {y} or {z}
+    origin = {lower} or {center} or {upper} or coordinate value (distance units)
+    delta = thickness of spatial bins in dim (distance units)
+  {bin/2d} args = dim origin delta dim origin delta
+    dim = {x} or {y} or {z}
+    origin = {lower} or {center} or {upper} or coordinate value (distance units)
+    delta = thickness of spatial bins in dim (distance units)
+  {bin/3d} args = dim origin delta dim origin delta dim origin delta
+    dim = {x} or {y} or {z}
+    origin = {lower} or {center} or {upper} or coordinate value (distance units)
+    delta = thickness of spatial bins in dim (distance units)
+  {type} args = none
+  {molecule} args = none
+  {compute/fix/variable} = c_ID, c_ID\[I\], f_ID, f_ID\[I\], v_name with no args
+    c_ID = per-atom vector calculated by a compute with ID
+    c_ID\[I\] = Ith column of per-atom array calculated by a compute with ID
+    f_ID = per-atom vector calculated by a fix with ID
+    f_ID\[I\] = Ith column of per-atom array calculated by a fix with ID
+    v_name = per-atom vector calculated by an atom-style variable with name :pre
+
+zero or more keyword/values pairs may be appended :l
+keyword = {region} or {nchunk} or {static} or {compress} or {bound} or {discard} or {units} :l
+  {region} value = region-ID
+    region-ID = ID of region atoms must be in to be part of a chunk
+  {nchunk} value = {once} or {every}
+    once = only compute the number of chunks once
+    every = re-compute the number of chunks whenever invoked
+  {limit} values = 0 or Nc max or Nc exact
+    0 = no limit on the number of chunks
+    Nc max = limit number of chunks to be <= Nc
+    Nc exact = set number of chunks to exactly Nc
+  {ids} value = {once} or {nfreq} or {every}
+    once = assign chunk IDs to atoms only once, they persist thereafter
+    nfreq = assign chunk IDs to atoms only once every Nfreq steps (if invoked by "fix ave/chunk"_fix_ave_chunk.html which sets Nfreq)
+    every = assign chunk IDs to atoms whenever invoked
+  {compress} value = {yes} or {no}
+    yes = compress chunk IDs to eliminate IDs with no atoms
+    no = do not compress chunk IDs even if some IDs have no atoms
+  {discard} value = {yes} or {no} or {mixed}
+    yes = discard atoms with out-of-range chunk IDs by assigning a chunk ID = 0
+    no = keep atoms with out-of-range chunk IDs by assigning a valid chunk ID
+    mixed = keep or discard such atoms according to spatial binning rule
+  {bound} values = x/y/z lo hi
+    x/y/z = {x} or {y} or {z} to bound sptial bins in this dimension
+    lo = {lower} or coordinate value (distance units)
+    hi = {upper} or coordinate value (distance units)
+  {units} value = {box} or {lattice} or {reduced} :pre
+:ule
+
+[Examples:]
+
+compute 1 all chunk/atom type
+compute 1 all chunk/atom bin/1d z lower 0.02 units reduced
+compute 1 all chunk/atom bin/2d z lower 1.0 y 0.0 2.5
+compute 1 all chunk/atom molecule region sphere nchunk once ids once compress yes :pre
+
+[Description:]
+
+Define a computation that calculates an integer chunk ID from 1 to
+Nchunk for each atom in the group.  Values of chunk IDs are determined
+by the {style} of chunk, which can be based on atom type or molecule
+ID or spatial binning or a per-atom property or value calculated by
+another "compute"_compute.html, "fix"_fix.html, or "atom-style
+variable"_variable.html.  Per-atom chunk IDs can be used by other
+computes with "chunk" in their style name, such as "compute
+com/chunk"_compute_com_chunk.html or "compute
+msd/chunk"_compute_msd_chunk.html.  Or they can be used by the "fix
+ave/chunk"_fix_ave_chunk.html command to sum and time average a
+variety of per-atom properties over the atoms in each chunk.  Or they
+can simply be accessed by any command that uses per-atom values from a
+compute as input, as discussed in "Section_howto
+15"_Section_howto.html#howto_15.
+
+See "Section_howto 23"_Section_howto.html#howto_23 for an overview of
+how this compute can be used with a variety of other commands to
+tabulate properties of a simulation.  The howto section gives several
+examples of input script commands that can be used to calculate
+interesting properties.
+
+Conceptually it is important to realize that this compute does two
+simple things.  First, it sets the value of {Nchunk} = the number of
+chunks, which can be a constant value or change over time.  Second, it
+assigns each atom to a chunk via a chunk ID.  Chunk IDs range from 1
+to {Nchunk} inclusive; some chunks may have no atoms assigned to them.
+Atoms that do not belong to any chunk are assigned a value of 0.  Note
+that the two operations are not always performed together.  For
+example, spatial bins can be setup once (which sets {Nchunk}), and
+atoms assigned to those bins many times thereafter (setting their
+chunk IDs).
+
+All other commands in LAMMPS that use chunk IDs assume there are
+{Nchunk} number of chunks, and that every atom is assigned to one of
+those chunks, or not assigned to any chunk.
+
+There are many options for specifying for how and when {Nchunk} is
+calculated, and how and when chunk IDs are assigned to atoms.  The
+details depend on the chunk {style} and its {args}, as well as
+optional keyword settings.  They can also depend on whether a "fix
+ave/chunk"_fix_ave_chunk.html command is using this compute, since
+that command requires {Nchunk} to remain static across windows of
+timesteps it specifies, while it accumulates per-chunk averages.
+
+The details are described below.
+
+:line
+:line
+
+The different chunk styles operate as follows.  For each style, how it
+calculates {Nchunk} and assigns chunk IDs to atoms is explained.  Note
+that using the optional keywords can change both of those actions, as
+described further below where the keywords are discussed.
+
+:line
+
+The {binning} styles perform a spatial binning of atoms, and assign an
+atom the chunk ID corresponding to the bin number it is in.  {Nchunk}
+is set to the number of bins, which can change if the simulation box
+size changes.
+
+The {bin/1d}, {bin/2d}, and {bin/3d} styles define bins as 1d layers
+(slabs), 2d pencils, or 3d boxes.  The {dim}, {origin}, and {delta}
+settings are specified 1, 2, or 3 times.  For 2d or 3d bins, there is
+no restriction on specifying dim = x before dim = y or z, or dim = y
+before dim = z.  Bins in a particular {dim} have a bin size in that
+dimension given by {delta}.  In each dimension, bins are defined
+relative to a specified {origin}, which may be the lower/upper edge of
+the simulation box (in that dimension), or its center point, or a
+specified coordinate value.  Starting at the origin, sufficient bins
+are created in both directions to completely span the simulation box
+or the bounds specified by the optional {bounds} keyword.
+
+For orthogonal simulation boxes, the bins are layers, pencils, or
+boxes aligned with the xyz coordinate axes.  For triclinic
+(non-orthogonal) simulation boxes, the bin faces are parallel to the
+tilted faces of the simulation box.  See "this
+section"_Section_howto.html#howto_12 of the manual for a discussion of
+the geometry of triclinic boxes in LAMMPS.  As described there, a
+tilted simulation box has edge vectors a,b,c.  In that nomenclature,
+bins in the x dimension have faces with normals in the "b" cross "c"
+direction.  Bins in y have faces normal to the "a" cross "c"
+direction.  And bins in z have faces normal to the "a" cross "b"
+direction.  Note that in order to define the size and position of
+these bins in an unambiguous fashion, the {units} option must be set
+to {reduced} when using a triclinic simulation box, as noted below.
+
+The meaning of {origin} and {delta} for triclinic boxes is as follows.
+Consider a triclinic box with bins that are 1d layers or slabs in the
+x dimension.  No matter how the box is tilted, an {origin} of 0.0
+means start layers at the lower "b" cross "c" plane of the simulation
+box and an {origin} of 1.0 means to start layers at the upper "b"
+cross "c" face of the box.  A {delta} value of 0.1 in {reduced} units
+means there will be 10 layers from 0.0 to 1.0, regardless of the
+current size or shape of the simulation box.
+
+The created bins (and hence the chunk IDs) are numbered consecutively
+from 1 to the number of bins = {Nchunk}.  For 2d and 3d bins, the
+numbering varies most rapidly in the first dimension (which could be
+x, y, or z), next rapidly in the 2nd dimension, and most slowly in the
+3rd dimension.
+
+Each time this compute is invoked, each atom is mapped to a bin based
+on its current position.  Note that between reneighboring timesteps,
+atoms can move outside the current simulation box.  If the box is
+periodic (in that dimension) the atom is remapping into the periodic
+box for purposes of binning.  If the box in not periodic, the atom may
+have moved outside the bounds of all bins.  If an atom is not inside
+any bin, the {discard} keyword is used to determine how a chunk ID is
+assigned to the atom.
+
+:line
+
+The {type} style uses the atom type as the chunk ID.  {Nchunk} is set
+to the number of atom types defined for the simulation, e.g. via the
+"create_box"_create_box.html or "read_data"_read_data.html commands.
+
+:line
+
+The {molecule} style uses the molecule ID of each atom as its chunk
+ID.  {Nchunk} is set to the largest chunk ID.  Note that this excludes
+molecule IDs for atoms which are not in the specified group or
+optional region.
+
+There is no requirement that all atoms in a particular molecule are
+assigned the same chunk ID (zero or non-zero), though you probably
+want that to be the case, if you wish to compute a per-molecule
+property.  LAMMPS will issue a warning if that is not the case, but
+only the first time that {Nchunk} is calculated.
+
+Note that atoms with a molecule ID = 0, which may be non-molecular
+solvent atoms, have an out-of-range chunk ID.  These atoms are
+discarded (not assigned to any chunk) or assigned to {Nchunk},
+depending on the value of the {discard} keyword.
+
+:line
+
+The {compute/fix/variable} styles set the chunk ID of each atom based
+on a quantity calculated and stored by a compute, fix, or variable.
+In each case, it must be a per-atom quantity.  In each case the
+referenced floating point values are converted to an integer chunk ID
+as follows.  The floating point value is truncated (rounded down) to
+an integer value.  If the integer value is <= 0, then a chunk ID of 0
+is assigned to the atom.  If the integer value is > 0, it becomes the
+chunk ID to the atom.  {Nchunk} is set to the largest chunk ID.  Note
+that this excludes atoms which are not in the specified group or
+optional region.
+
+If the style begins with "c_", a compute ID must follow which has been
+previously defined in the input script.  If no bracketed integer is
+appended, the per-atom vector calculated by the compute is used.  If a
+bracketed integer is appended, the Ith column of the per-atom array
+calculated by the compute is used.  Users can also write code for
+their own compute styles and "add them to LAMMPS"_Section_modify.html.
+
+If the style begins with "f_", a fix ID must follow which has been
+previously defined in the input script.  If no bracketed integer is
+appended, the per-atom vector calculated by the fix is used.  If a
+bracketed integer is appended, the Ith column of the per-atom array
+calculated by the fix is used.  Note that some fixes only produce
+their values on certain timesteps, which must be compatible with the
+timestep on which this compute accesses the fix, else an error
+results.  Users can also write code for their own fix styles and "add
+them to LAMMPS"_Section_modify.html.
+
+If a value begins with "v_", a variable name for an {atom} or
+{atomfile} style "variable"_variable.html must follow which has been
+previously defined in the input script.  Variables of style {atom} can
+reference thermodynamic keywords and various per-atom attributes, or
+invoke other computes, fixes, or variables when they are evaluated, so
+this is a very general means of generating per-atom quantities to
+treat as a chunk ID.
+
+:line
+:line
+
+Normally, {Nchunk} = the number of chunks, is re-calculated every time
+this fix is invoked, though the value may or may not change.  As
+explained below, the {nchunk} keyword can be set to {once} which means
+{Nchunk} will never change.
+
+If a "fix ave/chunk"_fix_ave_chunk.html command uses this compute, it
+can also turn off the re-calculation of {Nchunk} for one or more
+windows of timesteps.  The extent of the windows, during which Nchunk
+is held constant, are determined by the {Nevery}, {Nrepeat}, {Nfreq}
+values and the {ave} keyword setting that are used by the "fix
+ave/chunk"_fix_ave_chunk.html command.
+
+Specifically, if {ave} = {one}, then for each span of {Nfreq}
+timesteps, {Nchunk} is held constant between the first timestep when
+averaging is done (within the Nfreq-length window), and the last
+timestep when averaging is done (multiple of Nfreq).  If {ave} =
+{running} or {window}, then {Nchunk} is held constant forever,
+starting on the first timestep when the "fix
+ave/chunk"_fix_ave_chunk.html command invokes this compute.
+
+Note that multiple "fix ave/chunk"_fix_ave_chunk.html commands can use
+the same compute chunk/atom compute.  However, the time windows they
+induce for holding {Nchunk} constant must be identical, else an error
+will be generated.
+
+:line
+:line
+
+The various optional keywords operate as follows.  Note that some of
+them function differently or are ignored by different chunk styles.
+Some of them also have different default values, depending on
+the chunk style, as listed below.
+
+The {region} keyword applies to all chunk styles.  If used, an atom
+must be in both the specified group and the specified geometric
+"region"_region.html to be assigned to a chunk.
+
+:line
+
+The {nchunk} keyword applies to all chunk styles.  It specifies how
+often {Nchunk} is recalculated, which in turn can affect the chunk IDs
+assigned to individual atoms.
+
+If {nchunk} is set to {once}, then {Nchunk} is only calculated once,
+the first time this compute is invoked.  If {nchunk} is set to
+{every}, then {Nchunk} is re-calculated every time the compute is
+invoked.  Note that, as described above, the use of this compute
+by the "fix ave/chunk"_fix_ave_chunk.html command can override
+the {every} setting.
+
+The default values for {nchunk} are listed below and depend on the
+chunk style and other system and keyword settings.  They attempt to
+represent typical use cases for the various chunk styles.  The
+{nchunk} value can always be set explicitly if desired.
+
+:line
+
+The {limit} keyword can be used to limit the calculated value of
+{Nchunk} = the number of chunks.  The limit is applied each time
+{Nchunk} is calculated, which also limits the chunk IDs assigned to
+any atom.  The {limit} keyword is used by all chunk styles except the
+{binning} styles, which ignore it.  This is because the number of bins
+can be tailored using the {bound} keyword (described below) which
+effectively limits the size of {Nchunk}.
+
+If {limit} is set to {Nc} = 0, then no limit is imposed on {Nchunk},
+though the {compress} keyword can still be used to reduce {Nchunk}, as
+described below.
+
+If {Nc} > 0, then the effect of the {limit} keyword depends on whether
+the {compress} keyword is also used with a setting of {yes}, and
+whether the {compress} keyword is specified before the {limit} keyword
+or after.
+
+In all cases, {Nchunk} is first calculated in the usual way for each
+chunk style, as described above.
+
+First, here is what occurs if {compress yes} is not set.  If {limit}
+is set to {Nc max}, then {Nchunk} is reset to the smaller of {Nchunk}
+and {Nc}.  If {limit} is set to {Nc exact}, then {Nchunk} is reset to
+{Nc}, whether the original {Nchunk} was larger or smaller than {Nc}.
+If {Nchunk} shrank due to the {limit} setting, then atom chunk IDs >
+{Nchunk} will be reset to 0 or {Nchunk}, depending on the setting of
+the {discard} keyword.  If {Nchunk} grew, there will simply be some
+chunks with no atoms assigned to them.
+
+If {compress yes} is set, and the {compress} keyword comes before the
+{limit} keyword, the compression operation is performed first, as
+described below, which resets {Nchunk}.  The {limit} keyword is then
+applied to the new {Nchunk} value, exactly as described in the
+preceeding paragraph.  Note that in this case, all atoms will end up
+with chunk IDs <= {Nc}, but their original values (e.g. molecule ID or
+compute/fix/variable value) may have been > {Nc}, because of the
+compression operation.
+
+If {compress yes} is set, and the {compress} keyword comes after the
+{limit} keyword, then the {limit} value of {Nc} is applied first to
+the uncompressed value of {Nchunk}, but only if {Nc} < {Nchunk}
+(whether {Nc max} or {Nc exact} is used).  This effectively means all
+atoms with chunk IDs > {Nc} have their chunk IDs reset to 0 or {Nc},
+depending on the setting of the {discard} keyword.  The compression
+operation is then performed, which may shrink {Nchunk} further.  If
+the new {Nchunk} < {Nc} and {limit} = {Nc exact} is specified, then
+{Nchunk} is reset to {Nc}, which results in extra chunks with no atoms
+assigned to them.  Note that in this case, all atoms will end up with
+chunk IDs <= {Nc}, and their original values (e.g. molecule ID or
+compute/fix/variable value) will also have been <= {Nc}.
+
+:line
+
+The {ids} keyword applies to all chunk styles.  If the setting is
+{once} then the chunk IDs assigned to atoms the first time this
+compute is invoked will be permanent, and never be re-computed.
+
+If the setting is {nfreq} and if a "fix ave/chunk"_fix_ave_chunk.html
+command is using this compute, then in each of the {Nchunk} = constant
+time windows (discussed above), the chunk ID's assigned to atoms on
+the first step of the time window will persist until the end of the
+time window.
+
+If the setting is {every}, which is the default, then chunk IDs are
+re-calculated on any timestep this compute is invoked.
+
+IMPORTANT NOTE: If you want the persistent chunk-IDs calculated by
+this compute to be continuous when running from a "restart
+file"_read_restart.html, then you should use the same ID for this
+compute, as in the original run.  This is so that the fix this compute
+creates to store per-atom quantities will also have the same ID, and
+thus be initialized correctly with chunk IDs from the restart file.
+
+:line
+
+The {compress} keyword applies to all chunk styles and affects how
+{Nchunk} is calculated, which in turn affects the chunk IDs assigned
+to each atom.  It is useful for converting a "sparse" set of chunk IDs
+(with many IDs that have no atoms assigned to them), into a "dense"
+set of IDs, where every chunk has one or more atoms assigned to it.
+
+Two possible use cases are as follows.  If a large simulation box is
+mostly empty space, then the {binning} style may produce many bins
+with no atoms.  If {compress} is set to {yes}, only bins with atoms
+will be contribute to {Nchunk}.  Likewise, the {molecule} or
+{compute/fix/variable} styles may produce large {Nchunk} values.  For
+example, the "compute cluster/atom"_compute_cluster_atom.html command
+assigns every atom an atom ID for one of the atoms it is clustered
+with.  For a million-atom system with 5 clusters, there would only be
+5 unique chunk IDs, but the largest chunk ID might be 1 million,
+resulting in {Nchunk} = 1 million.  If {compress} is set to {yes},
+{Nchunk} will be reset to 5.
+
+If {compress} is set to {no}, which is the default, no compression is
+done.  If it is set to {yes}, all chunk IDs with no atoms are removed
+from the list of chunk IDs, and the list is sorted.  The remaining
+chunk IDs are renumbered from 1 to {Nchunk} where {Nchunk} is the new
+length of the list.  The chunk IDs assigned to each atom reflect
+the new renumbering from 1 to {Nchunk}.
+
+The original chunk IDs (before renumbering) can be accessed by the
+"compute property/chunk"_compute_property_chunk.html command and its
+{id} keyword, or by the "fix ave/chunk"_fix_ave_chunk.html command
+which outputs the original IDs as one of the columns in its global
+output array.  For example, using the "compute cluster/atom" command
+discussed above, the original 5 unique chunk IDs might be atom IDs
+(27,4982,58374,857838,1000000).  After compresion, these will be
+renumbered to (1,2,3,4,5).  The original values (27,...,1000000) can
+be output to a file by the "fix ave/chunk"_fix_ave_chunk.html command,
+or by using the "fix ave/time"_fix_ave_time.html command in
+conjunction with the "compute
+property/chunk"_compute_property_chunk.html command.
+
+IMPORTANT NOTE: The compression operation requires global
+communication across all processors to share their chunk ID values.
+It can require large memory on every processor to store them, even
+after they are compressed, if there are are a large number of unique
+chunk IDs with atoms assigned to them.  It uses a STL map to find
+unique chunk IDs and store them in sorted order.  Each time an atom is
+assigned a compressed chunk ID, it must access the STL map.  All of
+this means that compression can be expensive, both in memory and CPU
+time.  The use of the {limit} keyword in conjunction with the
+{compress} keyword can affect these costs, depending on which keyword
+is used first.  So use this option with care.
+
+:line
+
+The {discard} keyword applies to all chunk styles.  It affects what
+chunk IDs are assigned to atoms that do not match one of the valid
+chunk IDs from 1 to {Nchunk}.  Note that it does not apply to atoms
+that are not in the specified group or optionally specified region.
+Those atoms are always assigned a chunk ID = 0.
+
+If the calculated chunk ID for an atom is not within the range 1 to
+{Nchunk} then it is a "discard" atom.  Note that {Nchunk} may have
+been shrunk by the {limit} keyword.  Or the {compress} keyword may
+have eliminated chunk IDs that were valid before the compression took
+place, and are now not in the compressed list.  Also note that for the
+{molecule} chunk style, if new molecules are added to the system,
+their chunk IDs may exceed a previously calculated {Nchunk}.
+Likewise, evaluation of a compute/fix/variable on a later timestep may
+return chunk IDs that are invalid for the previously calculated
+{Nchunk}.
+
+All the chunk styles except the {binning} styles, must use {discard}
+set to either {yes} or {no}.  If {discard} is set to {yes}, which is
+the default, then every "discard" atom has its chunk ID set to 0.  If
+{discard} is set to {no}, every "discard" atom has its chunk ID set to
+{Nchunk}.  I.e. it becomes part of the last chunk.
+
+The {binning} styles use the {discard} keyword to decide whether to
+discard atoms outside the spatial domain covered by bins, or to assign
+them to the bin they are nearest to.  Details are as follows.
+
+If {discard} is set to {yes}, an out-of-domain atom will have its
+chunk ID set to 0.  If {discard} is set to {no}, the atom will have
+its chunk ID set to the first or last bin in that dimension.  If
+(discard} is set to {mixed}, which is the default, it will only have
+its chunk ID set to the first or last bin if bins extend to the
+simulation box boundary in that dimension.  This is the case if the
+{bound} keyword settings are {lower} and {upper}, which is the
+default.  If the {bound} keyword settings are numeric values, then the
+atom will have its chunk ID set to 0 if it is outside the bounds of
+any bin.  Note that in this case, it is possible that the first or
+last bin extends beyond the numeric {bounds} settings, depending on
+the specified {origin}.  If this is the case, the chunk ID of the atom
+is only set to 0 if it is outside the first or last bin, not if it is
+simply outside the numeric {bounds} setting.
+
+:line
+
+The {bound} keyword only applies to the {binning} styles; otherwise it
+is ignored.  It can be used one or more times to limit the extent of
+bin coverage in a specified dimension, i.e. to only bin a portion of
+the box.  If the {lo} setting is {lower} or the {hi} setting is
+{upper}, the bin extent in that direction extends to the box boundary.
+If a numeric value is used for {lo} and/or {hi}, then the bin extent
+in the {lo} or {hi} direction extends only to that value, which is
+assumed to be inside (or at least near) the simulation box boundaries,
+though LAMMPS does not check for this.  Note that using the {bound}
+keyword typically reduces the total number of bins and thus the number
+of chunks {Nchunk}.
+
+The {units} keyword only applies to the {binning} styles; otherwise it
+is ignored.  It determines the meaning of the distance units used for
+the bin sizes {delta} and for {origin} and {bounds} values if they are
+coordinate values.  For orthogonal simulation boxes, any of the 3
+options may be used.  For non-orthogonal (triclinic) simulation boxes,
+only the {reduced} option may be used.
+
+A {box} value selects standard distance units as defined by the
+"units"_units.html command, e.g. Angstroms for units = real or metal.
+A {lattice} value means the distance units are in lattice spacings.
+The "lattice"_lattice.html command must have been previously used to
+define the lattice spacing.  A {reduced} value means normalized
+unitless values between 0 and 1, which represent the lower and upper
+faces of the simulation box respectively.  Thus an {origin} value of
+0.5 means the center of the box in any dimension.  A {delta} value of
+0.1 means 10 bins span the box in that dimension.
+
+:line
+:line
+
+[Output info:]
+
+This compute calculates a per-atom vector, which can be accessed by
+any command that uses per-atom values from a compute as input.  See
+"Section_howto 15"_Section_howto.html#howto_15 for an overview of
+LAMMPS output options.
+
+The per-atom vector values are unitless chunk IDs, ranging from 1 to
+{Nchunk} (inclusive) for atoms assigned to chunks, and 0 for atoms not
+belonging to a chunk.
+
+[Restrictions:]
+
+Even if the {nchunk} keyword is set to {once}, the chunk IDs assigned
+to each atom are not stored in a restart files.  This means you cannot
+expect those assignments to persist in a restarted simulation.
+Instead you must re-specify this command and assign atoms to chunks when
+the restarted simulation begins.
+
+[Related commands:]
+
+"fix ave/chunk"_fix_ave_chunk.html
+
+[Default:]
+
+The option defaults are as follows:
+
+region = none
+nchunk = every if compress is yes, overriding other defaults listed here
+nchunk = once for type style
+nchunk = once for mol style if region is none
+nchunk = every for mol style if region is set
+nchunk = once for binning style if the simulation box size is static or units = reduced
+nchunk = every for binning style if the simulation box size is dynamic and units is lattice or box
+nchunk = every for compute/fix/variable style
+limit = 0
+ids = every
+compress = no
+discard = yes for all styles except binning
+discard = mixed for binning styles
+bound = lower and upper in all dimensions
+units = lattice :ul
diff --git a/doc/compute_com_chunk.html b/doc/compute_com_chunk.html
new file mode 100644
index 0000000000..86f7880b48
--- /dev/null
+++ b/doc/compute_com_chunk.html
@@ -0,0 +1,92 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
+
+
+
+
+
+
+<HR>
+
+<H3>compute com/chunk command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID com/chunk chunkID 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>com/chunk = style name of this compute command
+<LI>chunkID = ID of <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 fluid com/chunk molchunk 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the center-of-mass for multiple
+chunks of atoms.
+</P>
+<P>In LAMMPS, chunks are collections of atoms defined by a <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command, which assigns each atom
+to a single chunk (or no chunk).  The ID for this command is specified
+as chunkID.  For example, a single chunk could be the atoms in a
+molecule or atoms in a spatial bin.  See the <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> doc page and "<A HREF = "Section_howto.html#howto_23">Section_howto
+23</A> for details of how chunks can be
+defined and examples of how they can be used to measure properties of
+a system.
+</P>
+<P>This compute calculates the x,y,z coordinates of the center-of-mass
+for each chunk, which includes all effects due to atoms passing thru
+periodic boundaries.
+</P>
+<P>Note that only atoms in the specified group contribute to the
+calculation.  The <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command
+defines its own group; atoms will have a chunk ID = 0 if they are not
+in that group, signifying they are not assigned to a chunk, and will
+thus also not contribute to this calculation.  You can specify the
+"all" group for this command if you simply want to include atoms with
+non-zero chunk IDs.
+</P>
+<P>IMPORTANT NOTE: The coordinates of an atom contribute to the chunk's
+center-of-mass in "unwrapped" form, by using the image flags
+associated with each atom.  See the <A HREF = "dump.html">dump custom</A> command
+for a discussion of "unwrapped" coordinates.  See the Atoms section of
+the <A HREF = "read_data.html">read_data</A> command for a discussion of image flags
+and how they are set for each atom.  You can reset the image flags
+(e.g. to 0) before invoking this compute by using the <A HREF = "set.html">set
+image</A> command.
+</P>
+<P>The simplest way to output the results of the compute com/chunk
+calculation to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A>
+command, for example:
+</P>
+<PRE>compute cc1 chunk/atom molecule
+compute myChunk all com/chunk cc1
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector 
+</PRE>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global array where the number of rows = the
+number of chunks <I>Nchunk</I> as calculated by the specified <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command.  The number of columns =
+3 for the x,y,z center-of-mass coordinates of each chunk.  These
+values can be accessed by any command that uses global array values
+from a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
+15</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The array values are "intensive".  The array values will be in
+distance <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_com.html">compute com</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_com_chunk.txt b/doc/compute_com_chunk.txt
new file mode 100644
index 0000000000..1e9191996c
--- /dev/null
+++ b/doc/compute_com_chunk.txt
@@ -0,0 +1,87 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+compute com/chunk command :h3
+
+[Syntax:]
+
+compute ID group-ID com/chunk chunkID :pre
+
+ID, group-ID are documented in "compute"_compute.html command
+com/chunk = style name of this compute command
+chunkID = ID of "compute chunk/atom"_compute_chunk_atom.html command :ul
+
+[Examples:]
+
+compute 1 fluid com/chunk molchunk :pre
+
+[Description:]
+
+Define a computation that calculates the center-of-mass for multiple
+chunks of atoms.
+
+In LAMMPS, chunks are collections of atoms defined by a "compute
+chunk/atom"_compute_chunk_atom.html command, which assigns each atom
+to a single chunk (or no chunk).  The ID for this command is specified
+as chunkID.  For example, a single chunk could be the atoms in a
+molecule or atoms in a spatial bin.  See the "compute
+chunk/atom"_compute_chunk_atom.html doc page and ""Section_howto
+23"_Section_howto.html#howto_23 for details of how chunks can be
+defined and examples of how they can be used to measure properties of
+a system.
+
+This compute calculates the x,y,z coordinates of the center-of-mass
+for each chunk, which includes all effects due to atoms passing thru
+periodic boundaries.
+
+Note that only atoms in the specified group contribute to the
+calculation.  The "compute chunk/atom"_compute_chunk_atom.html command
+defines its own group; atoms will have a chunk ID = 0 if they are not
+in that group, signifying they are not assigned to a chunk, and will
+thus also not contribute to this calculation.  You can specify the
+"all" group for this command if you simply want to include atoms with
+non-zero chunk IDs.
+
+IMPORTANT NOTE: The coordinates of an atom contribute to the chunk's
+center-of-mass in "unwrapped" form, by using the image flags
+associated with each atom.  See the "dump custom"_dump.html command
+for a discussion of "unwrapped" coordinates.  See the Atoms section of
+the "read_data"_read_data.html command for a discussion of image flags
+and how they are set for each atom.  You can reset the image flags
+(e.g. to 0) before invoking this compute by using the "set
+image"_set.html command.
+
+The simplest way to output the results of the compute com/chunk
+calculation to a file is to use the "fix ave/time"_fix_ave_time.html
+command, for example:
+
+compute cc1 chunk/atom molecule
+compute myChunk all com/chunk cc1
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector :pre
+
+[Output info:]
+
+This compute calculates a global array where the number of rows = the
+number of chunks {Nchunk} as calculated by the specified "compute
+chunk/atom"_compute_chunk_atom.html command.  The number of columns =
+3 for the x,y,z center-of-mass coordinates of each chunk.  These
+values can be accessed by any command that uses global array values
+from a compute as input.  See "Section_howto
+15"_Section_howto.html#howto_15 for an overview of LAMMPS output
+options.
+
+The array values are "intensive".  The array values will be in
+distance "units"_units.html.
+
+[Restrictions:] none
+
+[Related commands:]
+
+"compute com"_compute_com.html
+
+[Default:] none
diff --git a/doc/compute_com_molecule.html b/doc/compute_com_molecule.html
deleted file mode 100644
index b82fa1ed76..0000000000
--- a/doc/compute_com_molecule.html
+++ /dev/null
@@ -1,73 +0,0 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
-
-
-
-
-
-
-<HR>
-
-<H3>compute com/molecule command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID com/molecule 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>com/molecule = style name of this compute command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 fluid com/molecule 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the center-of-mass of individual
-molecules.  The calculation includes all effects due to atoms passing
-thru periodic boundaries.
-</P>
-<P>The x,y,z coordinates of the center-of-mass for a particular molecule
-are only computed if one or more of its atoms are in the specified
-group.  Normally all atoms in the molecule should be in the group,
-however this is not required.  LAMMPS will warn you if this is not the
-case.  Only atoms in the group contribute to the center-of-mass
-calculation for the molecule.
-</P>
-<P>The ordering of per-molecule quantities produced by this compute is
-consistent with the ordering produced by other compute commands that
-generate per-molecule datums.  Conceptually, the molecule IDs will be
-in ascending order for any molecule with one or more of its atoms in
-the specified group.
-</P>
-<P>IMPORTANT NOTE: The coordinates of an atom contribute to the
-molecule's center-of-mass in "unwrapped" form, by using the image
-flags associated with each atom.  See the <A HREF = "dump.html">dump custom</A>
-command for a discussion of "unwrapped" coordinates.  See the Atoms
-section of the <A HREF = "read_data.html">read_data</A> command for a discussion of
-image flags and how they are set for each atom.  You can reset the
-image flags (e.g. to 0) before invoking this compute by using the <A HREF = "set.html">set
-image</A> command.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global array where the number of rows =
-Nmolecules and the number of columns = 3 for the x,y,z center-of-mass
-coordinates of each molecule.  These values can be accessed by any
-command that uses global array values from a compute as input.  See
-<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
-LAMMPS output options.
-</P>
-<P>The array values are "intensive".  The array values will be in
-distance <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_com.html">compute com</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
diff --git a/doc/compute_com_molecule.txt b/doc/compute_com_molecule.txt
deleted file mode 100644
index 1086f09f1b..0000000000
--- a/doc/compute_com_molecule.txt
+++ /dev/null
@@ -1,68 +0,0 @@
-"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
-
-:link(lws,http://lammps.sandia.gov)
-:link(ld,Manual.html)
-:link(lc,Section_commands.html#comm)
-
-:line
-
-compute com/molecule command :h3
-
-[Syntax:]
-
-compute ID group-ID com/molecule :pre
-
-ID, group-ID are documented in "compute"_compute.html command
-com/molecule = style name of this compute command :ul
-
-[Examples:]
-
-compute 1 fluid com/molecule :pre
-
-[Description:]
-
-Define a computation that calculates the center-of-mass of individual
-molecules.  The calculation includes all effects due to atoms passing
-thru periodic boundaries.
-
-The x,y,z coordinates of the center-of-mass for a particular molecule
-are only computed if one or more of its atoms are in the specified
-group.  Normally all atoms in the molecule should be in the group,
-however this is not required.  LAMMPS will warn you if this is not the
-case.  Only atoms in the group contribute to the center-of-mass
-calculation for the molecule.
-
-The ordering of per-molecule quantities produced by this compute is
-consistent with the ordering produced by other compute commands that
-generate per-molecule datums.  Conceptually, the molecule IDs will be
-in ascending order for any molecule with one or more of its atoms in
-the specified group.
-
-IMPORTANT NOTE: The coordinates of an atom contribute to the
-molecule's center-of-mass in "unwrapped" form, by using the image
-flags associated with each atom.  See the "dump custom"_dump.html
-command for a discussion of "unwrapped" coordinates.  See the Atoms
-section of the "read_data"_read_data.html command for a discussion of
-image flags and how they are set for each atom.  You can reset the
-image flags (e.g. to 0) before invoking this compute by using the "set
-image"_set.html command.
-
-[Output info:]
-
-This compute calculates a global array where the number of rows =
-Nmolecules and the number of columns = 3 for the x,y,z center-of-mass
-coordinates of each molecule.  These values can be accessed by any
-command that uses global array values from a compute as input.  See
-"Section_howto 15"_Section_howto.html#howto_15 for an overview of
-LAMMPS output options.
-
-The array values are "intensive".  The array values will be in
-distance "units"_units.html.
-
-[Restrictions:] none
-
-[Related commands:]
-
-"compute com"_compute_com.html
-
-[Default:] none
diff --git a/doc/compute_gyration_chunk.html b/doc/compute_gyration_chunk.html
new file mode 100644
index 0000000000..cf65951ffb
--- /dev/null
+++ b/doc/compute_gyration_chunk.html
@@ -0,0 +1,122 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
+
+
+
+
+
+
+<HR>
+
+<H3>compute gyration/chunk command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID gyration/chunk chunkID keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
+
+<LI>gyration/chunk = style name of this compute command 
+
+<LI>chunkID = ID of <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>tensor</I> 
+
+<PRE>  <I>tensor</I> value = none 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 molecule gyration/chunk molchunk
+compute 2 molecule gyration/chunk molchunk tensor 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the radius of gyration Rg for
+multiple chunks of atoms. 
+</P>
+<P>In LAMMPS, chunks are collections of atoms defined by a <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command, which assigns each atom
+to a single chunk (or no chunk).  The ID for this command is specified
+as chunkID.  For example, a single chunk could be the atoms in a
+molecule or atoms in a spatial bin.  See the <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> doc page and "<A HREF = "Section_howto.html#howto_23">Section_howto
+23</A> for details of how chunks can be
+defined and examples of how they can be used to measure properties of
+a system.
+</P>
+<P>This compute calculates the radius of gyration Rg for each chunk,
+which includes all effects due to atoms passing thru periodic
+boundaries.
+</P>
+<P>Rg is a measure of the size of a chunk, and is computed by this
+formula
+</P>
+<CENTER><IMG SRC = "Eqs/compute_gyration.jpg">
+</CENTER>
+<P>where M is the total mass of the chunk, Rcm is the center-of-mass
+position of the chunk, and the sum is over all atoms in the
+chunk.
+</P>
+<P>Note that only atoms in the specified group contribute to the
+calculation.  The <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command
+defines its own group; atoms will have a chunk ID = 0 if they are not
+in that group, signifying they are not assigned to a chunk, and will
+thus also not contribute to this calculation.  You can specify the
+"all" group for this command if you simply want to include atoms with
+non-zero chunk IDs.
+</P>
+<P>If the <I>tensor</I> keyword is specified, then the scalar Rg value is not
+calculated, but an Rg tensor is instead calculated for each chunk.
+The formula for the components of the tensor is the same as the above
+formula, except that (Ri - Rcm)^2 is replaced by (Rix - Rcmx) * (Riy -
+Rcmy) for the xy component, etc.  The 6 components of the tensor are
+ordered xx, yy, zz, xy, xz, yz.
+</P>
+<P>IMPORTANT NOTE: The coordinates of an atom contribute to Rg in
+"unwrapped" form, by using the image flags associated with each atom.
+See the <A HREF = "dump.html">dump custom</A> command for a discussion of
+"unwrapped" coordinates.  See the Atoms section of the
+<A HREF = "read_data.html">read_data</A> command for a discussion of image flags and
+how they are set for each atom.  You can reset the image flags
+(e.g. to 0) before invoking this compute by using the <A HREF = "set.html">set
+image</A> command.
+</P>
+<P>The simplest way to output the results of the compute gyration/chunk
+calculation to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A>
+command, for example:
+</P>
+<PRE>compute cc1 chunk/atom molecule
+compute myChunk all gyration/chunk cc1
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector 
+</PRE>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global vector if the <I>tensor</I> keyword is not
+specified and a global array if it is.  The length of the vector or
+number of rows in the array = the number of chunks <I>Nchunk</I> as
+calculated by the specified <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command.  If the <I>tensor</I> keyword
+is specified, the global array has 6 columns.  The vector or array can
+be accessed by any command that uses global values from a compute as
+input.  See <A HREF = "Section_howto.html#howto_15">this section</A> for an overview
+of LAMMPS output options.
+</P>
+<P>All the vector or array values calculated by this compute are
+"intensive".  The vector or array values will be in distance
+<A HREF = "units.html">units</A>, since they are the square root of values
+represented by the formula above.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B> none
+</P>
+<P><A HREF = "compute_gyration.html">compute gyration</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_gyration_chunk.txt b/doc/compute_gyration_chunk.txt
new file mode 100644
index 0000000000..f6b3ff8979
--- /dev/null
+++ b/doc/compute_gyration_chunk.txt
@@ -0,0 +1,111 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+compute gyration/chunk command :h3
+
+[Syntax:]
+
+compute ID group-ID gyration/chunk chunkID keyword value ... :pre
+
+ID, group-ID are documented in "compute"_compute.html command :ulb,l
+gyration/chunk = style name of this compute command :l
+chunkID = ID of "compute chunk/atom"_compute_chunk_atom.html command :l
+zero or more keyword/value pairs may be appended :l
+keyword = {tensor} :l
+  {tensor} value = none :pre
+:ule
+
+[Examples:]
+
+compute 1 molecule gyration/chunk molchunk
+compute 2 molecule gyration/chunk molchunk tensor :pre
+
+[Description:]
+
+Define a computation that calculates the radius of gyration Rg for
+multiple chunks of atoms. 
+
+In LAMMPS, chunks are collections of atoms defined by a "compute
+chunk/atom"_compute_chunk_atom.html command, which assigns each atom
+to a single chunk (or no chunk).  The ID for this command is specified
+as chunkID.  For example, a single chunk could be the atoms in a
+molecule or atoms in a spatial bin.  See the "compute
+chunk/atom"_compute_chunk_atom.html doc page and ""Section_howto
+23"_Section_howto.html#howto_23 for details of how chunks can be
+defined and examples of how they can be used to measure properties of
+a system.
+
+This compute calculates the radius of gyration Rg for each chunk,
+which includes all effects due to atoms passing thru periodic
+boundaries.
+
+Rg is a measure of the size of a chunk, and is computed by this
+formula
+
+:c,image(Eqs/compute_gyration.jpg)
+
+where M is the total mass of the chunk, Rcm is the center-of-mass
+position of the chunk, and the sum is over all atoms in the
+chunk.
+
+Note that only atoms in the specified group contribute to the
+calculation.  The "compute chunk/atom"_compute_chunk_atom.html command
+defines its own group; atoms will have a chunk ID = 0 if they are not
+in that group, signifying they are not assigned to a chunk, and will
+thus also not contribute to this calculation.  You can specify the
+"all" group for this command if you simply want to include atoms with
+non-zero chunk IDs.
+
+If the {tensor} keyword is specified, then the scalar Rg value is not
+calculated, but an Rg tensor is instead calculated for each chunk.
+The formula for the components of the tensor is the same as the above
+formula, except that (Ri - Rcm)^2 is replaced by (Rix - Rcmx) * (Riy -
+Rcmy) for the xy component, etc.  The 6 components of the tensor are
+ordered xx, yy, zz, xy, xz, yz.
+
+IMPORTANT NOTE: The coordinates of an atom contribute to Rg in
+"unwrapped" form, by using the image flags associated with each atom.
+See the "dump custom"_dump.html command for a discussion of
+"unwrapped" coordinates.  See the Atoms section of the
+"read_data"_read_data.html command for a discussion of image flags and
+how they are set for each atom.  You can reset the image flags
+(e.g. to 0) before invoking this compute by using the "set
+image"_set.html command.
+
+The simplest way to output the results of the compute gyration/chunk
+calculation to a file is to use the "fix ave/time"_fix_ave_time.html
+command, for example:
+
+compute cc1 chunk/atom molecule
+compute myChunk all gyration/chunk cc1
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector :pre
+
+[Output info:]
+
+This compute calculates a global vector if the {tensor} keyword is not
+specified and a global array if it is.  The length of the vector or
+number of rows in the array = the number of chunks {Nchunk} as
+calculated by the specified "compute
+chunk/atom"_compute_chunk_atom.html command.  If the {tensor} keyword
+is specified, the global array has 6 columns.  The vector or array can
+be accessed by any command that uses global values from a compute as
+input.  See "this section"_Section_howto.html#howto_15 for an overview
+of LAMMPS output options.
+
+All the vector or array values calculated by this compute are
+"intensive".  The vector or array values will be in distance
+"units"_units.html, since they are the square root of values
+represented by the formula above.
+
+[Restrictions:] none
+
+[Related commands:] none
+
+"compute gyration"_compute_gyration.html
+
+[Default:] none
diff --git a/doc/compute_gyration_molecule.html b/doc/compute_gyration_molecule.html
deleted file mode 100644
index 3004e34fe3..0000000000
--- a/doc/compute_gyration_molecule.html
+++ /dev/null
@@ -1,104 +0,0 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
-
-
-
-
-
-
-<HR>
-
-<H3>compute gyration/molecule command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID gyration/molecule keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
-
-<LI>gyration/molecule = style name of this compute command 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>tensor</I> 
-
-<PRE>  <I>tensor</I> value = none 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 molecule gyration/molecule
-compute 2 molecule gyration/molecule tensor 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the radius of gyration Rg of
-individual molecules.  The calculation includes all effects due to
-atoms passing thru periodic boundaries.
-</P>
-<P>Rg is a measure of the size of a molecule, and is computed as the
-square root of the Rg^2 value in this formula
-</P>
-<CENTER><IMG SRC = "Eqs/compute_gyration.jpg">
-</CENTER>
-<P>where M is the total mass of the molecule, Rcm is the center-of-mass
-position of the molecule, and the sum is over all atoms in the
-molecule and in the group.
-</P>
-<P>If the <I>tensor</I> keyword is specified, then the scalar Rg value is not
-calculated, but a 6-element Rg^2 tensor is instead calculated for each
-molecule.  The formula for the components of the tensor is the same as
-the above formula, except that (Ri - Rcm)^2 is replaced by (Rix -
-Rcmx) * (Riy - Rcmy) for the xy component, etc.  The 6 components of
-the tensor are ordered xx, yy, zz, xy, xz, yz.  Note
-that unlike the scalar Rg, each of the 6 values of the tensor is
-effectively a "squared" value, since the cross-terms may be negative
-and taking a sqrt() would be invalid.
-</P>
-<P>Rg for a particular molecule is only computed if one or more of its
-atoms are in the specified group.  Normally all atoms in the molecule
-should be in the group, however this is not required.  LAMMPS will
-warn you if this is not the case.  Only atoms in the group contribute
-to the Rg calculation for the molecule.
-</P>
-<P>The ordering of per-molecule quantities produced by this compute is
-consistent with the ordering produced by other compute commands that
-generate per-molecule datums.  Conceptually, the molecule IDs will be
-in ascending order for any molecule with one or more of its atoms in
-the specified group.
-</P>
-<P>IMPORTANT NOTE: The coordinates of an atom contribute to Rg in
-"unwrapped" form, by using the image flags associated with each atom.
-See the <A HREF = "dump.html">dump custom</A> command for a discussion of
-"unwrapped" coordinates.  See the Atoms section of the
-<A HREF = "read_data.html">read_data</A> command for a discussion of image flags and
-how they are set for each atom.  You can reset the image flags
-(e.g. to 0) before invoking this compute by using the <A HREF = "set.html">set
-image</A> command.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global vector if the <I>tensor</I> keyword is not
-specified and a global array if it is.  The length of the vector or
-number of rows in the array is the number of molecules.  If the
-<I>tensor</I> keyword is specified, the global array has 6 columns.  The
-vector or array can be accessed by any command that uses global values
-from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
-section</A> for an overview of LAMMPS output
-options.
-</P>
-<P>All the vector or array values calculated by this compute are
-"intensive".  The vector and aray values will be in distance and
-distance^2 <A HREF = "units.html">units</A> respectively.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B> none
-</P>
-<P><A HREF = "compute_gyration.html">compute gyration</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
diff --git a/doc/compute_gyration_molecule.txt b/doc/compute_gyration_molecule.txt
deleted file mode 100644
index 4d113d40c8..0000000000
--- a/doc/compute_gyration_molecule.txt
+++ /dev/null
@@ -1,94 +0,0 @@
-"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
-
-:link(lws,http://lammps.sandia.gov)
-:link(ld,Manual.html)
-:link(lc,Section_commands.html#comm)
-
-:line
-
-compute gyration/molecule command :h3
-
-[Syntax:]
-
-compute ID group-ID gyration/molecule keyword value ... :pre
-
-ID, group-ID are documented in "compute"_compute.html command :ulb,l
-gyration/molecule = style name of this compute command :l
-zero or more keyword/value pairs may be appended :l
-keyword = {tensor} :l
-  {tensor} value = none :pre
-:ule
-
-[Examples:]
-
-compute 1 molecule gyration/molecule
-compute 2 molecule gyration/molecule tensor :pre
-
-[Description:]
-
-Define a computation that calculates the radius of gyration Rg of
-individual molecules.  The calculation includes all effects due to
-atoms passing thru periodic boundaries.
-
-Rg is a measure of the size of a molecule, and is computed as the
-square root of the Rg^2 value in this formula
-
-:c,image(Eqs/compute_gyration.jpg)
-
-where M is the total mass of the molecule, Rcm is the center-of-mass
-position of the molecule, and the sum is over all atoms in the
-molecule and in the group.
-
-If the {tensor} keyword is specified, then the scalar Rg value is not
-calculated, but a 6-element Rg^2 tensor is instead calculated for each
-molecule.  The formula for the components of the tensor is the same as
-the above formula, except that (Ri - Rcm)^2 is replaced by (Rix -
-Rcmx) * (Riy - Rcmy) for the xy component, etc.  The 6 components of
-the tensor are ordered xx, yy, zz, xy, xz, yz.  Note
-that unlike the scalar Rg, each of the 6 values of the tensor is
-effectively a "squared" value, since the cross-terms may be negative
-and taking a sqrt() would be invalid.
-
-Rg for a particular molecule is only computed if one or more of its
-atoms are in the specified group.  Normally all atoms in the molecule
-should be in the group, however this is not required.  LAMMPS will
-warn you if this is not the case.  Only atoms in the group contribute
-to the Rg calculation for the molecule.
-
-The ordering of per-molecule quantities produced by this compute is
-consistent with the ordering produced by other compute commands that
-generate per-molecule datums.  Conceptually, the molecule IDs will be
-in ascending order for any molecule with one or more of its atoms in
-the specified group.
-
-IMPORTANT NOTE: The coordinates of an atom contribute to Rg in
-"unwrapped" form, by using the image flags associated with each atom.
-See the "dump custom"_dump.html command for a discussion of
-"unwrapped" coordinates.  See the Atoms section of the
-"read_data"_read_data.html command for a discussion of image flags and
-how they are set for each atom.  You can reset the image flags
-(e.g. to 0) before invoking this compute by using the "set
-image"_set.html command.
-
-[Output info:]
-
-This compute calculates a global vector if the {tensor} keyword is not
-specified and a global array if it is.  The length of the vector or
-number of rows in the array is the number of molecules.  If the
-{tensor} keyword is specified, the global array has 6 columns.  The
-vector or array can be accessed by any command that uses global values
-from a compute as input.  See "this
-section"_Section_howto.html#howto_15 for an overview of LAMMPS output
-options.
-
-All the vector or array values calculated by this compute are
-"intensive".  The vector and aray values will be in distance and
-distance^2 "units"_units.html respectively.
-
-[Restrictions:] none
-
-[Related commands:] none
-
-"compute gyration"_compute_gyration.html
-
-[Default:] none
diff --git a/doc/compute_inertia_chunk.html b/doc/compute_inertia_chunk.html
new file mode 100644
index 0000000000..5803968105
--- /dev/null
+++ b/doc/compute_inertia_chunk.html
@@ -0,0 +1,93 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
+
+
+
+
+
+
+<HR>
+
+<H3>compute inertia/chunk command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID inertia/chunk chunkID 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>inertia/molecule = style name of this compute command
+<LI>chunkID = ID of <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 fluid inertia/chunk molchunk 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the inertia tensor for multiple
+chunks of atoms. 
+</P>
+<P>In LAMMPS, chunks are collections of atoms defined by a <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command, which assigns each atom
+to a single chunk (or no chunk).  The ID for this command is specified
+as chunkID.  For example, a single chunk could be the atoms in a
+molecule or atoms in a spatial bin.  See the <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> doc page and "<A HREF = "Section_howto.html#howto_23">Section_howto
+23</A> for details of how chunks can be
+defined and examples of how they can be used to measure properties of
+a system.
+</P>
+<P>This compute calculates the 6 components of the symmetric intertia
+tensor for each chunk, ordered Ixx,Iyy,Izz,Ixy,Iyz,Ixz.  The
+calculation includes all effects due to atoms passing thru periodic
+boundaries.
+</P>
+<P>Note that only atoms in the specified group contribute to the
+calculation.  The <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command
+defines its own group; atoms will have a chunk ID = 0 if they are not
+in that group, signifying they are not assigned to a chunk, and will
+thus also not contribute to this calculation.  You can specify the
+"all" group for this command if you simply want to include atoms with
+non-zero chunk IDs.
+</P>
+<P>IMPORTANT NOTE: The coordinates of an atom contribute to the chunk's
+inertia tensor in "unwrapped" form, by using the image flags
+associated with each atom.  See the <A HREF = "dump.html">dump custom</A> command
+for a discussion of "unwrapped" coordinates.  See the Atoms section of
+the <A HREF = "read_data.html">read_data</A> command for a discussion of image flags
+and how they are set for each atom.  You can reset the image flags
+(e.g. to 0) before invoking this compute by using the <A HREF = "set.html">set
+image</A> command.
+</P>
+<P>The simplest way to output the results of the compute inertia/chunk
+calculation to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A>
+command, for example:
+</P>
+<PRE>compute cc1 chunk/atom molecule
+compute myChunk all inertia/chunk cc1
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector 
+</PRE>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global array where the number of rows = the
+number of chunks <I>Nchunk</I> as calculated by the specified <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command.  The number of columns =
+6 for the 6 components of the inertia tensor for each chunk, ordered
+as listed above.  These values can be accessed by any command that
+uses global array values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
+15</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The array values are "intensive".  The array values will be in
+mass*distance^2 <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "variable.html">variable inertia() function</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_inertia_chunk.txt b/doc/compute_inertia_chunk.txt
new file mode 100644
index 0000000000..f268ff3d75
--- /dev/null
+++ b/doc/compute_inertia_chunk.txt
@@ -0,0 +1,88 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+compute inertia/chunk command :h3
+
+[Syntax:]
+
+compute ID group-ID inertia/chunk chunkID :pre
+
+ID, group-ID are documented in "compute"_compute.html command
+inertia/molecule = style name of this compute command
+chunkID = ID of "compute chunk/atom"_compute_chunk_atom.html command :ul
+
+[Examples:]
+
+compute 1 fluid inertia/chunk molchunk :pre
+
+[Description:]
+
+Define a computation that calculates the inertia tensor for multiple
+chunks of atoms. 
+
+In LAMMPS, chunks are collections of atoms defined by a "compute
+chunk/atom"_compute_chunk_atom.html command, which assigns each atom
+to a single chunk (or no chunk).  The ID for this command is specified
+as chunkID.  For example, a single chunk could be the atoms in a
+molecule or atoms in a spatial bin.  See the "compute
+chunk/atom"_compute_chunk_atom.html doc page and ""Section_howto
+23"_Section_howto.html#howto_23 for details of how chunks can be
+defined and examples of how they can be used to measure properties of
+a system.
+
+This compute calculates the 6 components of the symmetric intertia
+tensor for each chunk, ordered Ixx,Iyy,Izz,Ixy,Iyz,Ixz.  The
+calculation includes all effects due to atoms passing thru periodic
+boundaries.
+
+Note that only atoms in the specified group contribute to the
+calculation.  The "compute chunk/atom"_compute_chunk_atom.html command
+defines its own group; atoms will have a chunk ID = 0 if they are not
+in that group, signifying they are not assigned to a chunk, and will
+thus also not contribute to this calculation.  You can specify the
+"all" group for this command if you simply want to include atoms with
+non-zero chunk IDs.
+
+IMPORTANT NOTE: The coordinates of an atom contribute to the chunk's
+inertia tensor in "unwrapped" form, by using the image flags
+associated with each atom.  See the "dump custom"_dump.html command
+for a discussion of "unwrapped" coordinates.  See the Atoms section of
+the "read_data"_read_data.html command for a discussion of image flags
+and how they are set for each atom.  You can reset the image flags
+(e.g. to 0) before invoking this compute by using the "set
+image"_set.html command.
+
+The simplest way to output the results of the compute inertia/chunk
+calculation to a file is to use the "fix ave/time"_fix_ave_time.html
+command, for example:
+
+compute cc1 chunk/atom molecule
+compute myChunk all inertia/chunk cc1
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector :pre
+
+[Output info:]
+
+This compute calculates a global array where the number of rows = the
+number of chunks {Nchunk} as calculated by the specified "compute
+chunk/atom"_compute_chunk_atom.html command.  The number of columns =
+6 for the 6 components of the inertia tensor for each chunk, ordered
+as listed above.  These values can be accessed by any command that
+uses global array values from a compute as input.  See "Section_howto
+15"_Section_howto.html#howto_15 for an overview of LAMMPS output
+options.
+
+The array values are "intensive".  The array values will be in
+mass*distance^2 "units"_units.html.
+
+[Restrictions:] none
+
+[Related commands:]
+
+"variable inertia() function"_variable.html
+
+[Default:] none
diff --git a/doc/compute_inertia_molecule.html b/doc/compute_inertia_molecule.html
deleted file mode 100644
index 86f3e5dfb6..0000000000
--- a/doc/compute_inertia_molecule.html
+++ /dev/null
@@ -1,75 +0,0 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
-
-
-
-
-
-
-<HR>
-
-<H3>compute inertia/molecule command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID inertia/molecule 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>inertia/molecule = style name of this compute command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 fluid inertia/molecule 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the inertia tensor of individual
-molecules.  The calculation includes all effects due to atoms passing
-thru periodic boundaries.
-</P>
-<P>The symmetric intertia tensor has 6 components, ordered
-Ixx,Iyy,Izz,Ixy,Iyz,Ixz.  The tensor for a particular molecule is only
-computed if one or more of its atoms is in the specified group.
-Normally all atoms in the molecule should be in the group, however
-this is not required.  LAMMPS will warn you if this is not the case.
-Only atoms in the group contribute to the inertia tensor and
-associated center-of-mass calculation for the molecule.
-</P>
-<P>The ordering of per-molecule quantities produced by this compute is
-consistent with the ordering produced by other compute commands that
-generate per-molecule datums.  Conceptually, the molecule IDs will be
-in ascending order for any molecule with one or more of its atoms in
-the specified group.
-</P>
-<P>IMPORTANT NOTE: The coordinates of an atom contribute to the
-molecule's inertia tensor in "unwrapped" form, by using the image
-flags associated with each atom.  See the <A HREF = "dump.html">dump custom</A>
-command for a discussion of "unwrapped" coordinates.  See the Atoms
-section of the <A HREF = "read_data.html">read_data</A> command for a discussion of
-image flags and how they are set for each atom.  You can reset the
-image flags (e.g. to 0) before invoking this compute by using the <A HREF = "set.html">set
-image</A> command.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global array where the number of rows =
-Nmolecules and the number of columns = 6 for the 6 components of the
-inertia tensor of each molecule, ordered as listed above.  These
-values can be accessed by any command that uses global array values
-from a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
-15</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The array values are "intensive".  The array values will be in
-distance <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "variable.html">variable inertia() function</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
diff --git a/doc/compute_inertia_molecule.txt b/doc/compute_inertia_molecule.txt
deleted file mode 100644
index d5ae0c1305..0000000000
--- a/doc/compute_inertia_molecule.txt
+++ /dev/null
@@ -1,70 +0,0 @@
-"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
-
-:link(lws,http://lammps.sandia.gov)
-:link(ld,Manual.html)
-:link(lc,Section_commands.html#comm)
-
-:line
-
-compute inertia/molecule command :h3
-
-[Syntax:]
-
-compute ID group-ID inertia/molecule :pre
-
-ID, group-ID are documented in "compute"_compute.html command
-inertia/molecule = style name of this compute command :ul
-
-[Examples:]
-
-compute 1 fluid inertia/molecule :pre
-
-[Description:]
-
-Define a computation that calculates the inertia tensor of individual
-molecules.  The calculation includes all effects due to atoms passing
-thru periodic boundaries.
-
-The symmetric intertia tensor has 6 components, ordered
-Ixx,Iyy,Izz,Ixy,Iyz,Ixz.  The tensor for a particular molecule is only
-computed if one or more of its atoms is in the specified group.
-Normally all atoms in the molecule should be in the group, however
-this is not required.  LAMMPS will warn you if this is not the case.
-Only atoms in the group contribute to the inertia tensor and
-associated center-of-mass calculation for the molecule.
-
-The ordering of per-molecule quantities produced by this compute is
-consistent with the ordering produced by other compute commands that
-generate per-molecule datums.  Conceptually, the molecule IDs will be
-in ascending order for any molecule with one or more of its atoms in
-the specified group.
-
-IMPORTANT NOTE: The coordinates of an atom contribute to the
-molecule's inertia tensor in "unwrapped" form, by using the image
-flags associated with each atom.  See the "dump custom"_dump.html
-command for a discussion of "unwrapped" coordinates.  See the Atoms
-section of the "read_data"_read_data.html command for a discussion of
-image flags and how they are set for each atom.  You can reset the
-image flags (e.g. to 0) before invoking this compute by using the "set
-image"_set.html command.
-
-[Output info:]
-
-This compute calculates a global array where the number of rows =
-Nmolecules and the number of columns = 6 for the 6 components of the
-inertia tensor of each molecule, ordered as listed above.  These
-values can be accessed by any command that uses global array values
-from a compute as input.  See "Section_howto
-15"_Section_howto.html#howto_15 for an overview of LAMMPS output
-options.
-
-The array values are "intensive".  The array values will be in
-distance "units"_units.html.
-
-[Restrictions:] none
-
-[Related commands:]
-
-"variable inertia() function"_variable.html
-
-[Default:] none
diff --git a/doc/compute_msd_chunk.html b/doc/compute_msd_chunk.html
new file mode 100644
index 0000000000..7338a41626
--- /dev/null
+++ b/doc/compute_msd_chunk.html
@@ -0,0 +1,125 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
+
+
+
+
+
+
+<HR>
+
+<H3>compute msd/chunk command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID msd/chunk chunkID 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>msd/molecule = style name of this compute command
+<LI>chunkID = ID of <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all msd/chunk molchunk 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the mean-squared displacement
+(MSD) for multiple chunks of atoms.
+</P>
+<P>In LAMMPS, chunks are collections of atoms defined by a <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command, which assigns each atom
+to a single chunk (or no chunk).  The ID for this command is specified
+as chunkID.  For example, a single chunk could be the atoms in a
+molecule or atoms in a spatial bin.  See the <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> doc page and "<A HREF = "Section_howto.html#howto_23">Section_howto
+23</A> for details of how chunks can be
+defined and examples of how they can be used to measure properties of
+a system.
+</P>
+<P>Four quantites are calculated by this compute for each chunk.  The
+first 3 quantities are the squared dx,dy,dz displacements of the
+center-of-mass.  The 4th component is the total squared displacement,
+i.e. (dx*dx + dy*dy + dz*dz) of the center-of-mass.  These
+calculations include all effects due to atoms passing thru periodic
+boundaries.
+</P>
+<P>Note that only atoms in the specified group contribute to the
+calculation.  The <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command
+defines its own group; atoms will have a chunk ID = 0 if they are not
+in that group, signifying they are not assigned to a chunk, and will
+thus also not contribute to this calculation.  You can specify the
+"all" group for this command if you simply want to include atoms with
+non-zero chunk IDs.
+</P>
+<P>The slope of the mean-squared displacement (MSD) versus time is
+proportional to the diffusion coefficient of the diffusing chunks.
+</P>
+<P>The displacement of the center-of-mass of the chunk is from its
+original center-of-mass position, calculated on the timestep this
+compute command was first invoked.
+</P>
+<P>IMPORTANT NOTE: The number of chunks <I>Nchunk</I> calculated by the
+<A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command must remain
+constant each time this compute is invoked, so that the displacement
+for each chunk from its original position can be computed
+consistently.  If <I>Nchunk</I> does not remain constant, an error will be
+generated.  If needed, you can enforce a constant <I>Nchunk</I> by using
+the <I>nchunk once</I> or <I>ids once</I> options when specifying the <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command.
+</P>
+<P>IMPORTANT NOTE: This compute stores the original position (of the
+center-of-mass) of each chunk.  When a displacement is calculated on a
+later timestep, it is assumed that the same atoms are assigned to the
+same chunk ID.  However LAMMPS has no simple way to insure this is the
+case, though you can use the <I>ids once</I> option when specifying the
+<A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command.  Note that if
+this is not the case, the MSD calculation does not have a sensible
+meaning.
+</P>
+<P>IMPORTANT NOTE: The initial coordinates of the atoms in each chunk are
+stored in "unwrapped" form, by using the image flags associated with
+each atom.  See the <A HREF = "dump.html">dump custom</A> command for a discussion
+of "unwrapped" coordinates.  See the Atoms section of the
+<A HREF = "read_data.html">read_data</A> command for a discussion of image flags and
+how they are set for each atom.  You can reset the image flags
+(e.g. to 0) before invoking this compute by using the <A HREF = "set.html">set
+image</A> command.
+</P>
+<P>IMPORTANT NOTE: Unlike the <A HREF = "compute_msd.html">compute msd</A> command,
+this compute does not store the initial center-of-mass coorindates of
+its molecules in a restart file.  Thus you cannot continue the MSD per
+chunk calculation of this compute when running from a <A HREF = "read_restart.html">restart
+file</A>.
+</P>
+<P>The simplest way to output the results of the compute com/msd
+calculation to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A>
+command, for example:
+</P>
+<PRE>compute cc1 chunk/atom molecule
+compute myChunk all com/msd cc1
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector 
+</PRE>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global array where the number of rows = the
+number of chunks <I>Nchunk</I> as calculated by the specified <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command.  The number of columns =
+4 for dx,dy,dz and the total displacement.  These values can be
+accessed by any command that uses global array values from a compute
+as input.  See <A HREF = "Section_howto.html#howto_15">this section</A> for an
+overview of LAMMPS output options.
+</P>
+<P>The array values are "intensive".  The array values will be in
+distance^2 <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_msd.html">compute msd</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_msd_chunk.txt b/doc/compute_msd_chunk.txt
new file mode 100644
index 0000000000..19cc2bddc6
--- /dev/null
+++ b/doc/compute_msd_chunk.txt
@@ -0,0 +1,120 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+compute msd/chunk command :h3
+
+[Syntax:]
+
+compute ID group-ID msd/chunk chunkID :pre
+
+ID, group-ID are documented in "compute"_compute.html command
+msd/molecule = style name of this compute command
+chunkID = ID of "compute chunk/atom"_compute_chunk_atom.html command :ul
+
+[Examples:]
+
+compute 1 all msd/chunk molchunk :pre
+
+[Description:]
+
+Define a computation that calculates the mean-squared displacement
+(MSD) for multiple chunks of atoms.
+
+In LAMMPS, chunks are collections of atoms defined by a "compute
+chunk/atom"_compute_chunk_atom.html command, which assigns each atom
+to a single chunk (or no chunk).  The ID for this command is specified
+as chunkID.  For example, a single chunk could be the atoms in a
+molecule or atoms in a spatial bin.  See the "compute
+chunk/atom"_compute_chunk_atom.html doc page and ""Section_howto
+23"_Section_howto.html#howto_23 for details of how chunks can be
+defined and examples of how they can be used to measure properties of
+a system.
+
+Four quantites are calculated by this compute for each chunk.  The
+first 3 quantities are the squared dx,dy,dz displacements of the
+center-of-mass.  The 4th component is the total squared displacement,
+i.e. (dx*dx + dy*dy + dz*dz) of the center-of-mass.  These
+calculations include all effects due to atoms passing thru periodic
+boundaries.
+
+Note that only atoms in the specified group contribute to the
+calculation.  The "compute chunk/atom"_compute_chunk_atom.html command
+defines its own group; atoms will have a chunk ID = 0 if they are not
+in that group, signifying they are not assigned to a chunk, and will
+thus also not contribute to this calculation.  You can specify the
+"all" group for this command if you simply want to include atoms with
+non-zero chunk IDs.
+
+The slope of the mean-squared displacement (MSD) versus time is
+proportional to the diffusion coefficient of the diffusing chunks.
+
+The displacement of the center-of-mass of the chunk is from its
+original center-of-mass position, calculated on the timestep this
+compute command was first invoked.
+
+IMPORTANT NOTE: The number of chunks {Nchunk} calculated by the
+"compute chunk/atom"_compute_chunk_atom.html command must remain
+constant each time this compute is invoked, so that the displacement
+for each chunk from its original position can be computed
+consistently.  If {Nchunk} does not remain constant, an error will be
+generated.  If needed, you can enforce a constant {Nchunk} by using
+the {nchunk once} or {ids once} options when specifying the "compute
+chunk/atom"_compute_chunk_atom.html command.
+
+IMPORTANT NOTE: This compute stores the original position (of the
+center-of-mass) of each chunk.  When a displacement is calculated on a
+later timestep, it is assumed that the same atoms are assigned to the
+same chunk ID.  However LAMMPS has no simple way to insure this is the
+case, though you can use the {ids once} option when specifying the
+"compute chunk/atom"_compute_chunk_atom.html command.  Note that if
+this is not the case, the MSD calculation does not have a sensible
+meaning.
+
+IMPORTANT NOTE: The initial coordinates of the atoms in each chunk are
+stored in "unwrapped" form, by using the image flags associated with
+each atom.  See the "dump custom"_dump.html command for a discussion
+of "unwrapped" coordinates.  See the Atoms section of the
+"read_data"_read_data.html command for a discussion of image flags and
+how they are set for each atom.  You can reset the image flags
+(e.g. to 0) before invoking this compute by using the "set
+image"_set.html command.
+
+IMPORTANT NOTE: Unlike the "compute msd"_compute_msd.html command,
+this compute does not store the initial center-of-mass coorindates of
+its molecules in a restart file.  Thus you cannot continue the MSD per
+chunk calculation of this compute when running from a "restart
+file"_read_restart.html.
+
+The simplest way to output the results of the compute com/msd
+calculation to a file is to use the "fix ave/time"_fix_ave_time.html
+command, for example:
+
+compute cc1 chunk/atom molecule
+compute myChunk all com/msd cc1
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector :pre
+
+[Output info:]
+
+This compute calculates a global array where the number of rows = the
+number of chunks {Nchunk} as calculated by the specified "compute
+chunk/atom"_compute_chunk_atom.html command.  The number of columns =
+4 for dx,dy,dz and the total displacement.  These values can be
+accessed by any command that uses global array values from a compute
+as input.  See "this section"_Section_howto.html#howto_15 for an
+overview of LAMMPS output options.
+
+The array values are "intensive".  The array values will be in
+distance^2 "units"_units.html.
+
+[Restrictions:] none
+
+[Related commands:]
+
+"compute msd"_compute_msd.html
+
+[Default:] none
diff --git a/doc/compute_msd_molecule.html b/doc/compute_msd_molecule.html
deleted file mode 100644
index d1f2b2c507..0000000000
--- a/doc/compute_msd_molecule.html
+++ /dev/null
@@ -1,91 +0,0 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
-
-
-
-
-
-
-<HR>
-
-<H3>compute msd/molecule command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID msd/molecule 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>msd/molecule = style name of this compute command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all msd/molecule 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the mean-squared displacement
-(MSD) of individual molecules.  The calculation includes all effects
-due to atoms passing thru periodic boundaries.
-</P>
-<P>Four quantites are calculated by this compute for each molecule.  The
-first 3 quantities are the squared dx,dy,dz displacements of the
-center-of-mass.  The 4th component is the total squared displacement,
-i.e. (dx*dx + dy*dy + dz*dz) of the center-of-mass.
-</P>
-<P>The slope of the mean-squared displacement (MSD) versus time is
-proportional to the diffusion coefficient of the diffusing molecules.
-</P>
-<P>The displacement of the center-of-mass of the molecule is from its
-original center-of-mass position at the time the compute command was
-issued.
-</P>
-<P>The MSD for a particular molecule is only computed if one or more of
-its atoms are in the specified group.  Normally all atoms in the
-molecule should be in the group, however this is not required.  LAMMPS
-will warn you if this is not the case.  Only atoms in the group
-contribute to the center-of-mass calculation for the molecule, which
-is used to caculate its initial and current position.
-</P>
-<P>The ordering of per-molecule quantities produced by this compute is
-consistent with the ordering produced by other compute commands that
-generate per-molecule datums.  Conceptually, the molecule IDs will be
-in ascending order for any molecule with one or more of its atoms in
-the specified group.
-</P>
-<P>IMPORTANT NOTE: The initial coordinates of each molecule are stored in
-"unwrapped" form, by using the image flags associated with each atom.
-See the <A HREF = "dump.html">dump custom</A> command for a discussion of
-"unwrapped" coordinates.  See the Atoms section of the
-<A HREF = "read_data.html">read_data</A> command for a discussion of image flags and
-how they are set for each atom.  You can reset the image flags
-(e.g. to 0) before invoking this compute by using the <A HREF = "set.html">set
-image</A> command.
-</P>
-<P>IMPORTANT NOTE: Unlike the <A HREF = "compute_msd.html">compute msd</A> command,
-this compute does not store the initial center-of-mass coorindates of
-its molecules in a restart file.  Thus you cannot continue the MSD per
-molecule calculation of this compute when running from a <A HREF = "read_restart.html">restart
-file</A>.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global array where the number of rows =
-Nmolecules and the number of columns = 4 for dx,dy,dz and the total
-displacement.  These values can be accessed by any command that uses
-global array values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
-section</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The array values are "intensive".  The array values will be in
-distance^2 <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_msd.html">compute msd</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
diff --git a/doc/compute_msd_molecule.txt b/doc/compute_msd_molecule.txt
deleted file mode 100644
index f3a224270d..0000000000
--- a/doc/compute_msd_molecule.txt
+++ /dev/null
@@ -1,86 +0,0 @@
-"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
-
-:link(lws,http://lammps.sandia.gov)
-:link(ld,Manual.html)
-:link(lc,Section_commands.html#comm)
-
-:line
-
-compute msd/molecule command :h3
-
-[Syntax:]
-
-compute ID group-ID msd/molecule :pre
-
-ID, group-ID are documented in "compute"_compute.html command
-msd/molecule = style name of this compute command :ul
-
-[Examples:]
-
-compute 1 all msd/molecule :pre
-
-[Description:]
-
-Define a computation that calculates the mean-squared displacement
-(MSD) of individual molecules.  The calculation includes all effects
-due to atoms passing thru periodic boundaries.
-
-Four quantites are calculated by this compute for each molecule.  The
-first 3 quantities are the squared dx,dy,dz displacements of the
-center-of-mass.  The 4th component is the total squared displacement,
-i.e. (dx*dx + dy*dy + dz*dz) of the center-of-mass.
-
-The slope of the mean-squared displacement (MSD) versus time is
-proportional to the diffusion coefficient of the diffusing molecules.
-
-The displacement of the center-of-mass of the molecule is from its
-original center-of-mass position at the time the compute command was
-issued.
-
-The MSD for a particular molecule is only computed if one or more of
-its atoms are in the specified group.  Normally all atoms in the
-molecule should be in the group, however this is not required.  LAMMPS
-will warn you if this is not the case.  Only atoms in the group
-contribute to the center-of-mass calculation for the molecule, which
-is used to caculate its initial and current position.
-
-The ordering of per-molecule quantities produced by this compute is
-consistent with the ordering produced by other compute commands that
-generate per-molecule datums.  Conceptually, the molecule IDs will be
-in ascending order for any molecule with one or more of its atoms in
-the specified group.
-
-IMPORTANT NOTE: The initial coordinates of each molecule are stored in
-"unwrapped" form, by using the image flags associated with each atom.
-See the "dump custom"_dump.html command for a discussion of
-"unwrapped" coordinates.  See the Atoms section of the
-"read_data"_read_data.html command for a discussion of image flags and
-how they are set for each atom.  You can reset the image flags
-(e.g. to 0) before invoking this compute by using the "set
-image"_set.html command.
-
-IMPORTANT NOTE: Unlike the "compute msd"_compute_msd.html command,
-this compute does not store the initial center-of-mass coorindates of
-its molecules in a restart file.  Thus you cannot continue the MSD per
-molecule calculation of this compute when running from a "restart
-file"_read_restart.html.
-
-[Output info:]
-
-This compute calculates a global array where the number of rows =
-Nmolecules and the number of columns = 4 for dx,dy,dz and the total
-displacement.  These values can be accessed by any command that uses
-global array values from a compute as input.  See "this
-section"_Section_howto.html#howto_15 for an overview of LAMMPS output
-options.
-
-The array values are "intensive".  The array values will be in
-distance^2 "units"_units.html.
-
-[Restrictions:] none
-
-[Related commands:]
-
-"compute msd"_compute_msd.html
-
-[Default:] none
diff --git a/doc/compute_property_chunk.html b/doc/compute_property_chunk.html
new file mode 100644
index 0000000000..aac4407a87
--- /dev/null
+++ b/doc/compute_property_chunk.html
@@ -0,0 +1,127 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
+
+
+
+
+
+
+<HR>
+
+<H3>compute property/chunk command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID property/chunk chunkID input1 input2 ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
+
+<LI>property/chunk = style name of this compute command 
+
+<LI>input = one or more attributes 
+
+<PRE>  attributes = count, id, coord1, coord2, coord3
+    count = # of atoms in chunk 
+    id = original chunk IDs before compression by <A HREF = "compute_chunk_atom.html">compute chunk/atom</A>
+    coord123 = coordinates for spatial bins calculated by <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all property/chunk count
+compute 1 all property/chunk ID coord1 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that stores the specified attributes of chunks of
+atoms.
+</P>
+<P>In LAMMPS, chunks are collections of atoms defined by a <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command, which assigns each atom
+to a single chunk (or no chunk).  The ID for this command is specified
+as chunkID.  For example, a single chunk could be the atoms in a
+molecule or atoms in a spatial bin.  See the <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> doc page and "<A HREF = "Section_howto.html#howto_23">Section_howto
+23</A> for details of how chunks can be
+defined and examples of how they can be used to measure properties of
+a system.
+</P>
+<P>This compute calculates and stores the specified attributes of chunks
+as global data so they can be accessed by other <A HREF = "Section_howto.html#howto_15">output
+commands</A> and used in conjunction with
+other commands that generate per-chunk data, such as <A HREF = "compute_com_chunk.html">compute
+com/chunk</A> or <A HREF = "compute_msd_chunk.html">compute
+msd/chunk</A>.
+</P>
+<P>Note that only atoms in the specified group contribute to the
+calculation of the <I>count</I> attribute.  The <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command defines its own group;
+atoms will have a chunk ID = 0 if they are not in that group,
+signifying they are not assigned to a chunk, and will thus also not
+contribute to this calculation.  You can specify the "all" group for
+this command if you simply want to include atoms with non-zero chunk
+IDs.
+</P>
+<P>The <I>count</I> attribute is the number of atoms in the chunk.
+</P>
+<P>The <I>id</I> attribute stores the original chunk ID for each chunk.  It
+can only be used if the <I>compress</I> keyword was set to <I>yes</I> for the
+<A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command referenced by
+chunkID.  This means that the original chunk IDs (e.g. molecule IDs)
+will have been compressed to remove chunk IDs with no atoms assigned
+to them.  Thus a compresed chunk ID of 3 may correspond to an original
+chunk ID (molecule ID in this case) of 415.  The <I>id</I> attribute will
+then be 415 for the 3rd chunk.
+</P>
+<P>The <I>coordN</I> attributes can only be used if a <I>binning</I> style was used
+in the <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command referenced
+by chunkID.  For <I>bin/1d</I>, <I>bin/2d</I>, and <I>bin/3d</I> styles the attribute
+is the center point of the bin in the corresponding dimension.  Style
+<I>bin/1d</I> only defines a <I>coord1</I> attribute.  Style <I>bin/2d</I> adds a
+<I>coord2</I> attribute.  Style <I>bin/3d</I> adds a <I>coord3</I> attribute.
+</P>
+<P>Note that if the value of the <I>units</I> keyword used in the <A HREF = "compute_chunk_atom.html">compute
+chunk/atom command</A> is <I>box</I> or <I>lattice</I>, the
+<I>coordN</I> attributes will be in distance <A HREF = "units.html">units</A>.  If the
+value of the <I>units</I> keyword is <I>reduced</I>, the <I>coordN</I> attributes
+will be in unitless reduced units (0-1).
+</P>
+<P>The simplest way to output the results of the compute property/chunk
+calculation to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A>
+command, for example:
+</P>
+<PRE>compute cc1 chunk/atom molecule
+compute myChunk1 all property/chunk cc1
+compute myChunk2 all com/chunk cc1
+fix 1 all ave/time 100 1 100 c_myChunk1 c_myChunk2 file tmp.out mode vector 
+</PRE>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global vector or global array depending on
+the number of input values.  The length of the vector or number of
+rows in the array is the number of chunks.
+</P>
+<P>This compute calculates a global vector or global array where the
+number of rows = the number of chunks <I>Nchunk</I> as calculated by the
+specified <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command.  If a
+single input is specified, a global vector is produced.  If two or
+more inputs are specified, a global array is produced where the number
+of columns = the number of inputs.  The vector or array can be
+accessed by any command that uses global values from a compute as
+input.  See <A HREF = "Section_howto.html#howto_15">this section</A> for an overview
+of LAMMPS output options.
+</P>
+<P>The vector or array values are "intensive".  The values will be
+unitless or in the units discussed above.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_ave_chunk.html">fix ave/chunk</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_property_chunk.txt b/doc/compute_property_chunk.txt
new file mode 100644
index 0000000000..8ec160e9df
--- /dev/null
+++ b/doc/compute_property_chunk.txt
@@ -0,0 +1,118 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+compute property/chunk command :h3
+
+[Syntax:]
+
+compute ID group-ID property/chunk chunkID input1 input2 ... :pre
+
+ID, group-ID are documented in "compute"_compute.html command :ulb,l
+property/chunk = style name of this compute command :l
+input = one or more attributes :l
+  attributes = count, id, coord1, coord2, coord3
+    count = # of atoms in chunk 
+    id = original chunk IDs before compression by "compute chunk/atom"_compute_chunk_atom.html
+    coord123 = coordinates for spatial bins calculated by "compute chunk/atom"_compute_chunk_atom.html :pre
+:ule
+
+[Examples:]
+
+compute 1 all property/chunk count
+compute 1 all property/chunk ID coord1 :pre
+
+[Description:]
+
+Define a computation that stores the specified attributes of chunks of
+atoms.
+
+In LAMMPS, chunks are collections of atoms defined by a "compute
+chunk/atom"_compute_chunk_atom.html command, which assigns each atom
+to a single chunk (or no chunk).  The ID for this command is specified
+as chunkID.  For example, a single chunk could be the atoms in a
+molecule or atoms in a spatial bin.  See the "compute
+chunk/atom"_compute_chunk_atom.html doc page and ""Section_howto
+23"_Section_howto.html#howto_23 for details of how chunks can be
+defined and examples of how they can be used to measure properties of
+a system.
+
+This compute calculates and stores the specified attributes of chunks
+as global data so they can be accessed by other "output
+commands"_Section_howto.html#howto_15 and used in conjunction with
+other commands that generate per-chunk data, such as "compute
+com/chunk"_compute_com_chunk.html or "compute
+msd/chunk"_compute_msd_chunk.html.
+
+Note that only atoms in the specified group contribute to the
+calculation of the {count} attribute.  The "compute
+chunk/atom"_compute_chunk_atom.html command defines its own group;
+atoms will have a chunk ID = 0 if they are not in that group,
+signifying they are not assigned to a chunk, and will thus also not
+contribute to this calculation.  You can specify the "all" group for
+this command if you simply want to include atoms with non-zero chunk
+IDs.
+
+The {count} attribute is the number of atoms in the chunk.
+
+The {id} attribute stores the original chunk ID for each chunk.  It
+can only be used if the {compress} keyword was set to {yes} for the
+"compute chunk/atom"_compute_chunk_atom.html command referenced by
+chunkID.  This means that the original chunk IDs (e.g. molecule IDs)
+will have been compressed to remove chunk IDs with no atoms assigned
+to them.  Thus a compresed chunk ID of 3 may correspond to an original
+chunk ID (molecule ID in this case) of 415.  The {id} attribute will
+then be 415 for the 3rd chunk.
+
+The {coordN} attributes can only be used if a {binning} style was used
+in the "compute chunk/atom"_compute_chunk_atom.html command referenced
+by chunkID.  For {bin/1d}, {bin/2d}, and {bin/3d} styles the attribute
+is the center point of the bin in the corresponding dimension.  Style
+{bin/1d} only defines a {coord1} attribute.  Style {bin/2d} adds a
+{coord2} attribute.  Style {bin/3d} adds a {coord3} attribute.
+
+Note that if the value of the {units} keyword used in the "compute
+chunk/atom command"_compute_chunk_atom.html is {box} or {lattice}, the
+{coordN} attributes will be in distance "units"_units.html.  If the
+value of the {units} keyword is {reduced}, the {coordN} attributes
+will be in unitless reduced units (0-1).
+
+The simplest way to output the results of the compute property/chunk
+calculation to a file is to use the "fix ave/time"_fix_ave_time.html
+command, for example:
+
+compute cc1 chunk/atom molecule
+compute myChunk1 all property/chunk cc1
+compute myChunk2 all com/chunk cc1
+fix 1 all ave/time 100 1 100 c_myChunk1 c_myChunk2 file tmp.out mode vector :pre
+
+[Output info:]
+
+This compute calculates a global vector or global array depending on
+the number of input values.  The length of the vector or number of
+rows in the array is the number of chunks.
+
+This compute calculates a global vector or global array where the
+number of rows = the number of chunks {Nchunk} as calculated by the
+specified "compute chunk/atom"_compute_chunk_atom.html command.  If a
+single input is specified, a global vector is produced.  If two or
+more inputs are specified, a global array is produced where the number
+of columns = the number of inputs.  The vector or array can be
+accessed by any command that uses global values from a compute as
+input.  See "this section"_Section_howto.html#howto_15 for an overview
+of LAMMPS output options.
+
+The vector or array values are "intensive".  The values will be
+unitless or in the units discussed above.
+
+[Restrictions:] none
+
+[Related commands:]
+
+"fix ave/chunk"_fix_ave_chunk.html
+
+[Default:] none
diff --git a/doc/compute_property_molecule.html b/doc/compute_property_molecule.html
deleted file mode 100644
index c0b4453fe1..0000000000
--- a/doc/compute_property_molecule.html
+++ /dev/null
@@ -1,77 +0,0 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
-
-
-
-
-
-
-<HR>
-
-<H3>compute property/molecule command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID property/molecule input1 input2 ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
-
-<LI>property/molecule = style name of this compute command 
-
-<LI>input = one or more attributes 
-
-<PRE>  possible attributes = mol cout
-    mol = molecule ID
-    count = # of atoms in molecule 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all property/molecule mol 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that stores the specified attributes as global
-data so it can be accessed by other <A HREF = "Section_howto.html#howto_15">output
-commands</A> and used in conjunction with
-other commands that generate per-molecule data, such as <A HREF = "compute_com_molecule.html">compute
-com/molecule</A> and <A HREF = "compute_msd_molecule.html">compute
-msd/molecule</A>.
-</P>
-<P>The ordering of per-molecule quantities produced by this compute is
-consistent with the ordering produced by other compute commands that
-generate per-molecule datums.  Conceptually, the molecule IDs will be
-in ascending order for any molecule with one or more of its atoms in
-the specified group.
-</P>
-<P>The <I>mol</I> attribute is the molecule ID.  This attribute can be used to
-produce molecule IDs as labels for per-molecule datums generated by
-other computes or fixes when they are output to a file, e.g. by the
-<A HREF = "fix_ave_time.html">fix ave/time</A> command.
-</P>
-<P>The <I>count</I> attribute is the number of atoms in the molecule.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global vector or global array depending on
-the number of input values.  The length of the vector or number of
-rows in the array is the number of molecules.  If a single input is
-specified, a global vector is produced.  If two or more inputs are
-specified, a global array is produced where the number of columns =
-the number of inputs.  The vector or array can be accessed by any
-command that uses global values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
-section</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The vector or array values will be integers that correspond to the
-specified attribute.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B> none
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
diff --git a/doc/compute_property_molecule.txt b/doc/compute_property_molecule.txt
deleted file mode 100644
index 7768879500..0000000000
--- a/doc/compute_property_molecule.txt
+++ /dev/null
@@ -1,68 +0,0 @@
-"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
-
-:link(lws,http://lammps.sandia.gov)
-:link(ld,Manual.html)
-:link(lc,Section_commands.html#comm)
-
-:line
-
-compute property/molecule command :h3
-
-[Syntax:]
-
-compute ID group-ID property/molecule input1 input2 ... :pre
-
-ID, group-ID are documented in "compute"_compute.html command :ulb,l
-property/molecule = style name of this compute command :l
-input = one or more attributes :l
-  possible attributes = mol cout
-    mol = molecule ID
-    count = # of atoms in molecule :pre
-:ule
-
-[Examples:]
-
-compute 1 all property/molecule mol :pre
-
-[Description:]
-
-Define a computation that stores the specified attributes as global
-data so it can be accessed by other "output
-commands"_Section_howto.html#howto_15 and used in conjunction with
-other commands that generate per-molecule data, such as "compute
-com/molecule"_compute_com_molecule.html and "compute
-msd/molecule"_compute_msd_molecule.html.
-
-The ordering of per-molecule quantities produced by this compute is
-consistent with the ordering produced by other compute commands that
-generate per-molecule datums.  Conceptually, the molecule IDs will be
-in ascending order for any molecule with one or more of its atoms in
-the specified group.
-
-The {mol} attribute is the molecule ID.  This attribute can be used to
-produce molecule IDs as labels for per-molecule datums generated by
-other computes or fixes when they are output to a file, e.g. by the
-"fix ave/time"_fix_ave_time.html command.
-
-The {count} attribute is the number of atoms in the molecule.
-
-[Output info:]
-
-This compute calculates a global vector or global array depending on
-the number of input values.  The length of the vector or number of
-rows in the array is the number of molecules.  If a single input is
-specified, a global vector is produced.  If two or more inputs are
-specified, a global array is produced where the number of columns =
-the number of inputs.  The vector or array can be accessed by any
-command that uses global values from a compute as input.  See "this
-section"_Section_howto.html#howto_15 for an overview of LAMMPS output
-options.
-
-The vector or array values will be integers that correspond to the
-specified attribute.
-
-[Restrictions:] none
-
-[Related commands:] none
-
-[Default:] none
diff --git a/doc/compute_temp_chunk.html b/doc/compute_temp_chunk.html
new file mode 100644
index 0000000000..26f227e880
--- /dev/null
+++ b/doc/compute_temp_chunk.html
@@ -0,0 +1,185 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
+
+
+
+
+
+
+<HR>
+
+<H3>compute temp/chunk command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID temp/chunk chunkID keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
+
+<LI>temp/chunk = style name of this compute command 
+
+<LI>chunkID = ID of <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>com</I> or <I>bias</I>or <I>adof</I> or <I>cdof</I> 
+
+<PRE>  <I>com</I> value = <I>yes</I> or <I>no</I>
+    yes = subtract center-of-mass velocity from each chunk before calculating temperature
+    no = do not subtract center-of-mass velocity
+  <I>bias</I> value = bias-ID
+    bias-ID = ID of a temperature compute that removes a velocity bias
+  <I>adof</I> value = dof_per_atom
+    dof_per_atom = define this many degrees-of-freedom per atom
+  <I>cdof</I> value = dof_per_chunk
+    dof_per_chunk = define this many degrees-of-freedom per chunk 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 fluid temp/chunk molchunk 
+</PRE>
+<PRE>compute 1 fluid temp/chunk molchunk bias tpartial adof 2.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the temperature of multiple
+chunks of atoms.  Note that unlike other computes with style names
+temp/* which calculate the temperature of an entire group of atoms,
+this compute cannot be used by any command that uses such a
+temperature compute, e.g. <A HREF = "thermo_modify.html">thermo_modify</A>, <A HREF = "fix_temp_rescale.html">fix
+temp/rescale</A>, <A HREF = "fix_nh.html">fix npt</A>, etc.  That
+is because this compute calculates multiple temperatures, one per
+chunk.
+</P>
+<P>In LAMMPS, chunks are collections of atoms defined by a <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command, which assigns each atom
+to a single chunk (or no chunk).  The ID for this command is specified
+as chunkID.  For example, a single chunk could be the atoms in a
+molecule or atoms in a spatial bin.  See the <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> doc page and "<A HREF = "Section_howto.html#howto_23">Section_howto
+23</A> for details of how chunks can be
+defined and examples of how they can be used to measure properties of
+a system.
+</P>
+<P>This compute calculates the temperature for each chunk by the formula
+KE = DOF/2 k T, where KE = total kinetic energy of the chunk of atoms
+(sum of 1/2 m v^2), DOF = the total number of degrees of freedom for
+all atoms in the chunk, k = Boltzmann constant, and T = temperature.
+</P>
+<P>The DOF is calculated as N*adof + cdof, where N = number of atoms in
+the chunk, adof = degrees of freedom per atom, and cdof = degrees of
+freedom per chunk.  By default adof = 2 or 3 = dimensionality of
+system, as set via the <A HREF = "dimension.html">dimension</A> command, and cdof =
+0.0.  This gives the usual formula for temperature.
+</P>
+<P>Note that currently this temperature only includes translational
+degrees of freedom for each atom.  No rotational degrees of freedom
+are included for finite-size particles.  Also no degrees of freedom
+are subtracted for any velocity bias or constraints that are applied,
+such as <A HREF = "compute_temp_partial.html">compute temp/partial</A>, or <A HREF = "fix_shake.html">fix
+shake</A> or <A HREF = "fix_rigid.html">fix rigid</A>.  This is because
+those degrees of freedom (e.g. a constrained bond) could apply to sets
+of atoms that are both included and excluded from a specific chunk,
+and hence the concept is somewhat ill-defined.  In some cases, you can
+use the <I>adof</I> and <I>cdof</I> keywords to adjust the calculated degress of
+freedom appropriately, as explained below.
+</P>
+<P>Also note that a bias can be subtracted from atom velocities before
+they are used in the above formula for KE, by using the <I>bias</I>
+keyword.  This allows, for example, a thermal temperature to be
+computed after removal of a flow velocity profile.
+</P>
+<P>Note that this compute and the <A HREF = "fix_ave_chunk.html">fix ave/chunk temp</A>
+command can calculate different things.  This compute calculates the
+temperature for each chunk for a single snapshot.  Fix ave/chunk can
+do that but can time average those values over many snapshots, or it
+can compute a temperature as if the atoms in the chunk on different
+timesteps were collected together as one set of atoms to calculate
+their temperature.  This compute allows the center-of-mass velocity of
+each chunk to be subtracted before calculating the temperature; fix
+ave/chunk does not.
+</P>
+<P>Note that only atoms in the specified group contribute to the
+calculation.  The <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command
+defines its own group; atoms will have a chunk ID = 0 if they are not
+in that group, signifying they are not assigned to a chunk, and will
+thus also not contribute to this calculation.  You can specify the
+"all" group for this command if you simply want to include atoms with
+non-zero chunk IDs.
+</P>
+<P>The simplest way to output the results of the compute temp/chunk
+calculation to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A>
+command, for example:
+</P>
+<PRE>compute cc1 chunk/atom molecule
+compute myChunk all temp/chunk cc1
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector 
+</PRE>
+<HR>
+
+<P>The keyword/value option pairs are used in the following ways.
+</P>
+<P>The <I>com</I> keyword can be used with a value of <I>yes</I> to subtract the
+velocity of the center-of-mass for each chunk from the velocity of the
+atoms in that chunk, before calculating the temperature.  This can be
+useful if the atoms are streaming or otherwise moving collectively,
+and you wish to calculate only the thermal temperature.
+</P>
+<P>For the <I>bias</I> keyword, <I>bias-ID</I> refers to the ID of a temperature
+compute that removes a "bias" velocity from each atom.  This also
+allows compute temp/chunk to compute the thermal temperature of each
+chunk after the translational kinetic energy components have been
+altered in a prescribed way, e.g. to remove a velocity profile.  Note
+that the temperature compute will apply its bias globally to the
+entire system, not on a per-chunk basis.
+</P>
+<P>The <I>adof</I> and <I>cdof</I> keywords define the values used in the degree of
+freedom (DOF) formula used for each chunk, as described above.  They
+can be used to calculate a more appropriate temperature for some kinds
+of chunks.  Here are 3 examples.
+</P>
+<P>If spatially binned chunks contain some number of water molecules and
+<A HREF = "fix_shake.html">fix shake</A> is used to make each molecule rigid, then
+you could calculate a temperature with 6 degrees of freedom (DOF) (3
+translational, 3 rotational) per molecule by setting <I>adof</I> to 2.0.
+If <A HREF = "compute_temp_partial.html">compute temp/partial</A> is used with the
+<I>bias</I> keyword to only allow the x component of velocity to contribute
+to the temperature, then <I>adof</I> = 1.0 would be appropriate.  If each
+chunk consists of a large molecule, with some number of its bonds
+constrained by <A HREF = "fix_shake.html">fix shake</A> or the entire molecule by
+<A HREF = "fix_rigid.html">fix rigid/small</A>, then <I>cdof</I> could be set to the
+remaining degrees of freedom for the entire molecule (entire chunk in
+this case).
+</P>
+<HR>
+
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global vector where the number of rows = the
+number of chunks <I>Nchunk</I> as calculated by the specified <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command.  These values can be
+accessed by any command that uses global vector values from a compute
+as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an
+overview of LAMMPS output options.
+</P>
+<P>The vector values are "intensive".  The vector values will be in
+temperature <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>The <I>com</I> and <I>bias</I> keywords cannot be used together.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_temp.html">compute temp</A>, <A HREF = "fix_ave_chunk.html">fix ave/chunk
+temp</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are com no, no bias, adof = dimensionality of the
+system (2 or 3), and cdof = 0.0.
+</P>
+</HTML>
diff --git a/doc/compute_temp_chunk.txt b/doc/compute_temp_chunk.txt
new file mode 100644
index 0000000000..83ed0e41d5
--- /dev/null
+++ b/doc/compute_temp_chunk.txt
@@ -0,0 +1,173 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+compute temp/chunk command :h3
+
+[Syntax:]
+
+compute ID group-ID temp/chunk chunkID keyword value ... :pre
+
+ID, group-ID are documented in "compute"_compute.html command :ulb,l
+temp/chunk = style name of this compute command :l
+chunkID = ID of "compute chunk/atom"_compute_chunk_atom.html command :l
+zero or more keyword/value pairs may be appended :l
+keyword = {com} or {bias}or {adof} or {cdof} :l
+  {com} value = {yes} or {no}
+    yes = subtract center-of-mass velocity from each chunk before calculating temperature
+    no = do not subtract center-of-mass velocity
+  {bias} value = bias-ID
+    bias-ID = ID of a temperature compute that removes a velocity bias
+  {adof} value = dof_per_atom
+    dof_per_atom = define this many degrees-of-freedom per atom
+  {cdof} value = dof_per_chunk
+    dof_per_chunk = define this many degrees-of-freedom per chunk :pre
+:ule
+
+[Examples:]
+
+compute 1 fluid temp/chunk molchunk :pre
+compute 1 fluid temp/chunk molchunk bias tpartial adof 2.0 :pre
+
+[Description:]
+
+Define a computation that calculates the temperature of multiple
+chunks of atoms.  Note that unlike other computes with style names
+temp/* which calculate the temperature of an entire group of atoms,
+this compute cannot be used by any command that uses such a
+temperature compute, e.g. "thermo_modify"_thermo_modify.html, "fix
+temp/rescale"_fix_temp_rescale.html, "fix npt"_fix_nh.html, etc.  That
+is because this compute calculates multiple temperatures, one per
+chunk.
+
+In LAMMPS, chunks are collections of atoms defined by a "compute
+chunk/atom"_compute_chunk_atom.html command, which assigns each atom
+to a single chunk (or no chunk).  The ID for this command is specified
+as chunkID.  For example, a single chunk could be the atoms in a
+molecule or atoms in a spatial bin.  See the "compute
+chunk/atom"_compute_chunk_atom.html doc page and ""Section_howto
+23"_Section_howto.html#howto_23 for details of how chunks can be
+defined and examples of how they can be used to measure properties of
+a system.
+
+This compute calculates the temperature for each chunk by the formula
+KE = DOF/2 k T, where KE = total kinetic energy of the chunk of atoms
+(sum of 1/2 m v^2), DOF = the total number of degrees of freedom for
+all atoms in the chunk, k = Boltzmann constant, and T = temperature.
+
+The DOF is calculated as N*adof + cdof, where N = number of atoms in
+the chunk, adof = degrees of freedom per atom, and cdof = degrees of
+freedom per chunk.  By default adof = 2 or 3 = dimensionality of
+system, as set via the "dimension"_dimension.html command, and cdof =
+0.0.  This gives the usual formula for temperature.
+
+Note that currently this temperature only includes translational
+degrees of freedom for each atom.  No rotational degrees of freedom
+are included for finite-size particles.  Also no degrees of freedom
+are subtracted for any velocity bias or constraints that are applied,
+such as "compute temp/partial"_compute_temp_partial.html, or "fix
+shake"_fix_shake.html or "fix rigid"_fix_rigid.html.  This is because
+those degrees of freedom (e.g. a constrained bond) could apply to sets
+of atoms that are both included and excluded from a specific chunk,
+and hence the concept is somewhat ill-defined.  In some cases, you can
+use the {adof} and {cdof} keywords to adjust the calculated degress of
+freedom appropriately, as explained below.
+
+Also note that a bias can be subtracted from atom velocities before
+they are used in the above formula for KE, by using the {bias}
+keyword.  This allows, for example, a thermal temperature to be
+computed after removal of a flow velocity profile.
+
+Note that this compute and the "fix ave/chunk temp"_fix_ave_chunk.html
+command can calculate different things.  This compute calculates the
+temperature for each chunk for a single snapshot.  Fix ave/chunk can
+do that but can time average those values over many snapshots, or it
+can compute a temperature as if the atoms in the chunk on different
+timesteps were collected together as one set of atoms to calculate
+their temperature.  This compute allows the center-of-mass velocity of
+each chunk to be subtracted before calculating the temperature; fix
+ave/chunk does not.
+
+Note that only atoms in the specified group contribute to the
+calculation.  The "compute chunk/atom"_compute_chunk_atom.html command
+defines its own group; atoms will have a chunk ID = 0 if they are not
+in that group, signifying they are not assigned to a chunk, and will
+thus also not contribute to this calculation.  You can specify the
+"all" group for this command if you simply want to include atoms with
+non-zero chunk IDs.
+
+The simplest way to output the results of the compute temp/chunk
+calculation to a file is to use the "fix ave/time"_fix_ave_time.html
+command, for example:
+
+compute cc1 chunk/atom molecule
+compute myChunk all temp/chunk cc1
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector :pre
+
+:line
+
+The keyword/value option pairs are used in the following ways.
+
+The {com} keyword can be used with a value of {yes} to subtract the
+velocity of the center-of-mass for each chunk from the velocity of the
+atoms in that chunk, before calculating the temperature.  This can be
+useful if the atoms are streaming or otherwise moving collectively,
+and you wish to calculate only the thermal temperature.
+
+For the {bias} keyword, {bias-ID} refers to the ID of a temperature
+compute that removes a "bias" velocity from each atom.  This also
+allows compute temp/chunk to compute the thermal temperature of each
+chunk after the translational kinetic energy components have been
+altered in a prescribed way, e.g. to remove a velocity profile.  Note
+that the temperature compute will apply its bias globally to the
+entire system, not on a per-chunk basis.
+
+The {adof} and {cdof} keywords define the values used in the degree of
+freedom (DOF) formula used for each chunk, as described above.  They
+can be used to calculate a more appropriate temperature for some kinds
+of chunks.  Here are 3 examples.
+
+If spatially binned chunks contain some number of water molecules and
+"fix shake"_fix_shake.html is used to make each molecule rigid, then
+you could calculate a temperature with 6 degrees of freedom (DOF) (3
+translational, 3 rotational) per molecule by setting {adof} to 2.0.
+If "compute temp/partial"_compute_temp_partial.html is used with the
+{bias} keyword to only allow the x component of velocity to contribute
+to the temperature, then {adof} = 1.0 would be appropriate.  If each
+chunk consists of a large molecule, with some number of its bonds
+constrained by "fix shake"_fix_shake.html or the entire molecule by
+"fix rigid/small"_fix_rigid.html, then {cdof} could be set to the
+remaining degrees of freedom for the entire molecule (entire chunk in
+this case).
+
+:line
+
+[Output info:]
+
+This compute calculates a global vector where the number of rows = the
+number of chunks {Nchunk} as calculated by the specified "compute
+chunk/atom"_compute_chunk_atom.html command.  These values can be
+accessed by any command that uses global vector values from a compute
+as input.  See "Section_howto 15"_Section_howto.html#howto_15 for an
+overview of LAMMPS output options.
+
+The vector values are "intensive".  The vector values will be in
+temperature "units"_units.html.
+
+[Restrictions:]
+
+The {com} and {bias} keywords cannot be used together.
+
+[Related commands:]
+
+"compute temp"_compute_temp.html, "fix ave/chunk
+temp"_fix_ave_chunk.html
+
+[Default:]
+
+The option defaults are com no, no bias, adof = dimensionality of the
+system (2 or 3), and cdof = 0.0.
diff --git a/doc/compute_torque_chunk.html b/doc/compute_torque_chunk.html
new file mode 100644
index 0000000000..133d4ac03a
--- /dev/null
+++ b/doc/compute_torque_chunk.html
@@ -0,0 +1,92 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
+
+
+
+
+
+
+<HR>
+
+<H3>compute torque/chunk command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID torque/chunk chunkID 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>torque/molecule = style name of this compute command
+<LI>chunkID = ID of <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 fluid torque/chunk molchunk 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the torque on multiple chunks of
+atoms.
+</P>
+<P>In LAMMPS, chunks are collections of atoms defined by a <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command, which assigns each atom
+to a single chunk (or no chunk).  The ID for this command is specified
+as chunkID.  For example, a single chunk could be the atoms in a
+molecule or atoms in a spatial bin.  See the <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> doc page and "<A HREF = "Section_howto.html#howto_23">Section_howto
+23</A> for details of how chunks can be
+defined and examples of how they can be used to measure properties of
+a system.
+</P>
+<P>This compute calculates the 3 components of the torque vector for eqch
+chunk, due to the forces on the individual atoms in the chunk around
+the center-of-mass of the chunk.  The calculation includes all effects
+due to atoms passing thru periodic boundaries.
+</P>
+<P>Note that only atoms in the specified group contribute to the
+calculation.  The <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command
+defines its own group; atoms will have a chunk ID = 0 if they are not
+in that group, signifying they are not assigned to a chunk, and will
+thus also not contribute to this calculation.  You can specify the
+"all" group for this command if you simply want to include atoms with
+non-zero chunk IDs.
+</P>
+<P>IMPORTANT NOTE: The coordinates of an atom contribute to the chunk's
+torque in "unwrapped" form, by using the image flags associated with
+each atom.  See the <A HREF = "dump.html">dump custom</A> command for a discussion
+of "unwrapped" coordinates.  See the Atoms section of the
+<A HREF = "read_data.html">read_data</A> command for a discussion of image flags and
+how they are set for each atom.  You can reset the image flags
+(e.g. to 0) before invoking this compute by using the <A HREF = "set.html">set
+image</A> command.
+</P>
+<P>The simplest way to output the results of the compute torque/chunk
+calculation to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A>
+command, for example:
+</P>
+<PRE>compute cc1 chunk/atom molecule
+compute myChunk all torque/chunk cc1
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector 
+</PRE>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global array where the number of rows = the
+number of chunks <I>Nchunk</I> as calculated by the specified <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command.  The number of columns =
+3 for the 3 xyz components of the torque for each chunk.  These values
+can be accessed by any command that uses global array values from a
+compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto 15</A>
+for an overview of LAMMPS output options.
+</P>
+<P>The array values are "intensive".  The array values will be in
+force-distance <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "variable.html">variable torque() function</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_torque_chunk.txt b/doc/compute_torque_chunk.txt
new file mode 100644
index 0000000000..df62deaf5c
--- /dev/null
+++ b/doc/compute_torque_chunk.txt
@@ -0,0 +1,87 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+compute torque/chunk command :h3
+
+[Syntax:]
+
+compute ID group-ID torque/chunk chunkID :pre
+
+ID, group-ID are documented in "compute"_compute.html command
+torque/molecule = style name of this compute command
+chunkID = ID of "compute chunk/atom"_compute_chunk_atom.html command :ul
+
+[Examples:]
+
+compute 1 fluid torque/chunk molchunk :pre
+
+[Description:]
+
+Define a computation that calculates the torque on multiple chunks of
+atoms.
+
+In LAMMPS, chunks are collections of atoms defined by a "compute
+chunk/atom"_compute_chunk_atom.html command, which assigns each atom
+to a single chunk (or no chunk).  The ID for this command is specified
+as chunkID.  For example, a single chunk could be the atoms in a
+molecule or atoms in a spatial bin.  See the "compute
+chunk/atom"_compute_chunk_atom.html doc page and ""Section_howto
+23"_Section_howto.html#howto_23 for details of how chunks can be
+defined and examples of how they can be used to measure properties of
+a system.
+
+This compute calculates the 3 components of the torque vector for eqch
+chunk, due to the forces on the individual atoms in the chunk around
+the center-of-mass of the chunk.  The calculation includes all effects
+due to atoms passing thru periodic boundaries.
+
+Note that only atoms in the specified group contribute to the
+calculation.  The "compute chunk/atom"_compute_chunk_atom.html command
+defines its own group; atoms will have a chunk ID = 0 if they are not
+in that group, signifying they are not assigned to a chunk, and will
+thus also not contribute to this calculation.  You can specify the
+"all" group for this command if you simply want to include atoms with
+non-zero chunk IDs.
+
+IMPORTANT NOTE: The coordinates of an atom contribute to the chunk's
+torque in "unwrapped" form, by using the image flags associated with
+each atom.  See the "dump custom"_dump.html command for a discussion
+of "unwrapped" coordinates.  See the Atoms section of the
+"read_data"_read_data.html command for a discussion of image flags and
+how they are set for each atom.  You can reset the image flags
+(e.g. to 0) before invoking this compute by using the "set
+image"_set.html command.
+
+The simplest way to output the results of the compute torque/chunk
+calculation to a file is to use the "fix ave/time"_fix_ave_time.html
+command, for example:
+
+compute cc1 chunk/atom molecule
+compute myChunk all torque/chunk cc1
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector :pre
+
+[Output info:]
+
+This compute calculates a global array where the number of rows = the
+number of chunks {Nchunk} as calculated by the specified "compute
+chunk/atom"_compute_chunk_atom.html command.  The number of columns =
+3 for the 3 xyz components of the torque for each chunk.  These values
+can be accessed by any command that uses global array values from a
+compute as input.  See "Section_howto 15"_Section_howto.html#howto_15
+for an overview of LAMMPS output options.
+
+The array values are "intensive".  The array values will be in
+force-distance "units"_units.html.
+
+[Restrictions:] none
+
+[Related commands:]
+
+"variable torque() function"_variable.html
+
+[Default:] none
diff --git a/doc/compute_vcm_chunk.html b/doc/compute_vcm_chunk.html
new file mode 100644
index 0000000000..ef17b94ddd
--- /dev/null
+++ b/doc/compute_vcm_chunk.html
@@ -0,0 +1,82 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
+
+
+
+
+
+
+<HR>
+
+<H3>compute vcm/chunk command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID vcm/chunk chunkID 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>vcm/chunk = style name of this compute command
+<LI>chunkID = ID of <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 fluid vcm/chunk molchunk 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the center-of-mass velocity for
+multiple chunks of atoms.
+</P>
+<P>In LAMMPS, chunks are collections of atoms defined by a <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command, which assigns each atom
+to a single chunk (or no chunk).  The ID for this command is specified
+as chunkID.  For example, a single chunk could be the atoms in a
+molecule or atoms in a spatial bin.  See the <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> doc page and "<A HREF = "Section_howto.html#howto_23">Section_howto
+23</A> for details of how chunks can be
+defined and examples of how they can be used to measure properties of
+a system.
+</P>
+<P>This compute calculates the x,y,z components of the center-of-mass
+velocity for each chunk.  This is done by summing mass*velocity for
+each atom in the chunk and dividing the sum by the total mass of the
+chunk.
+</P>
+<P>Note that only atoms in the specified group contribute to the
+calculation.  The <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command
+defines its own group; atoms will have a chunk ID = 0 if they are not
+in that group, signifying they are not assigned to a chunk, and will
+thus also not contribute to this calculation.  You can specify the
+"all" group for this command if you simply want to include atoms with
+non-zero chunk IDs.
+</P>
+<P>The simplest way to output the results of the compute vcm/chunk
+calculation to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A>
+command, for example:
+</P>
+<PRE>compute cc1 chunk/atom molecule
+compute myChunk all vcm/chunk cc1
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector 
+</PRE>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global array where the number of rows = the
+number of chunks <I>Nchunk</I> as calculated by the specified <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command.  The number of columns =
+3 for the x,y,z center-of-mass velocity coordinates of each chunk.
+These values can be accessed by any command that uses global array
+values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
+15</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The array values are "intensive".  The array values will be in
+velocity <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B> none
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_vcm_chunk.txt b/doc/compute_vcm_chunk.txt
new file mode 100644
index 0000000000..5e7bbc0891
--- /dev/null
+++ b/doc/compute_vcm_chunk.txt
@@ -0,0 +1,77 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+compute vcm/chunk command :h3
+
+[Syntax:]
+
+compute ID group-ID vcm/chunk chunkID :pre
+
+ID, group-ID are documented in "compute"_compute.html command
+vcm/chunk = style name of this compute command
+chunkID = ID of "compute chunk/atom"_compute_chunk_atom.html command :ul
+
+[Examples:]
+
+compute 1 fluid vcm/chunk molchunk :pre
+
+[Description:]
+
+Define a computation that calculates the center-of-mass velocity for
+multiple chunks of atoms.
+
+In LAMMPS, chunks are collections of atoms defined by a "compute
+chunk/atom"_compute_chunk_atom.html command, which assigns each atom
+to a single chunk (or no chunk).  The ID for this command is specified
+as chunkID.  For example, a single chunk could be the atoms in a
+molecule or atoms in a spatial bin.  See the "compute
+chunk/atom"_compute_chunk_atom.html doc page and ""Section_howto
+23"_Section_howto.html#howto_23 for details of how chunks can be
+defined and examples of how they can be used to measure properties of
+a system.
+
+This compute calculates the x,y,z components of the center-of-mass
+velocity for each chunk.  This is done by summing mass*velocity for
+each atom in the chunk and dividing the sum by the total mass of the
+chunk.
+
+Note that only atoms in the specified group contribute to the
+calculation.  The "compute chunk/atom"_compute_chunk_atom.html command
+defines its own group; atoms will have a chunk ID = 0 if they are not
+in that group, signifying they are not assigned to a chunk, and will
+thus also not contribute to this calculation.  You can specify the
+"all" group for this command if you simply want to include atoms with
+non-zero chunk IDs.
+
+The simplest way to output the results of the compute vcm/chunk
+calculation to a file is to use the "fix ave/time"_fix_ave_time.html
+command, for example:
+
+compute cc1 chunk/atom molecule
+compute myChunk all vcm/chunk cc1
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector :pre
+
+[Output info:]
+
+This compute calculates a global array where the number of rows = the
+number of chunks {Nchunk} as calculated by the specified "compute
+chunk/atom"_compute_chunk_atom.html command.  The number of columns =
+3 for the x,y,z center-of-mass velocity coordinates of each chunk.
+These values can be accessed by any command that uses global array
+values from a compute as input.  See "Section_howto
+15"_Section_howto.html#howto_15 for an overview of LAMMPS output
+options.
+
+The array values are "intensive".  The array values will be in
+velocity "units"_units.html.
+
+[Restrictions:] none
+
+[Related commands:] none
+
+[Default:] none
diff --git a/doc/compute_vcm_molecule.html b/doc/compute_vcm_molecule.html
deleted file mode 100644
index f64b4075fc..0000000000
--- a/doc/compute_vcm_molecule.html
+++ /dev/null
@@ -1,65 +0,0 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
-
-
-
-
-
-
-<HR>
-
-<H3>compute vcm/molecule command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID vcm/molecule 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>vcm/molecule = style name of this compute command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 fluid vcm/molecule 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the center-of-mass velocity of
-individual molecules.  The x,y,z components of the velocity of each
-molecule are computed.  This is calcualted by summing mass*velocity
-for each atom in the molecule and dividing the sum by the total mass
-of the molecule.
-</P>
-<P>The velocity of a particular molecule is only computed if one or more
-of its atoms are in the specified group.  Normally all atoms in the
-molecule should be in the group, however this is not required.  LAMMPS
-will warn you if this is not the case.  Only atoms in the group
-contribute to the velocity calculation for the molecule.
-</P>
-<P>The ordering of per-molecule quantities produced by this compute is
-consistent with the ordering produced by other compute commands that
-generate per-molecule datums.  Conceptually, the molecule IDs will be
-in ascending order for any molecule with one or more of its atoms in
-the specified group.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global array where the number of rows =
-Nmolecules and the number of columns = 3 for the vx,vy,vz components
-of the center-of-mass velocity of each molecule.  These values can be
-accessed by any command that uses global array values from a compute
-as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an
-overview of LAMMPS output options.
-</P>
-<P>The array values are "intensive".  The array values will be in
-distance <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_atom_molecule.html">compute atom/molecule</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
diff --git a/doc/compute_vcm_molecule.txt b/doc/compute_vcm_molecule.txt
deleted file mode 100644
index d1c9d6b93f..0000000000
--- a/doc/compute_vcm_molecule.txt
+++ /dev/null
@@ -1,60 +0,0 @@
-"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
-
-:link(lws,http://lammps.sandia.gov)
-:link(ld,Manual.html)
-:link(lc,Section_commands.html#comm)
-
-:line
-
-compute vcm/molecule command :h3
-
-[Syntax:]
-
-compute ID group-ID vcm/molecule :pre
-
-ID, group-ID are documented in "compute"_compute.html command
-vcm/molecule = style name of this compute command :ul
-
-[Examples:]
-
-compute 1 fluid vcm/molecule :pre
-
-[Description:]
-
-Define a computation that calculates the center-of-mass velocity of
-individual molecules.  The x,y,z components of the velocity of each
-molecule are computed.  This is calcualted by summing mass*velocity
-for each atom in the molecule and dividing the sum by the total mass
-of the molecule.
-
-The velocity of a particular molecule is only computed if one or more
-of its atoms are in the specified group.  Normally all atoms in the
-molecule should be in the group, however this is not required.  LAMMPS
-will warn you if this is not the case.  Only atoms in the group
-contribute to the velocity calculation for the molecule.
-
-The ordering of per-molecule quantities produced by this compute is
-consistent with the ordering produced by other compute commands that
-generate per-molecule datums.  Conceptually, the molecule IDs will be
-in ascending order for any molecule with one or more of its atoms in
-the specified group.
-
-[Output info:]
-
-This compute calculates a global array where the number of rows =
-Nmolecules and the number of columns = 3 for the vx,vy,vz components
-of the center-of-mass velocity of each molecule.  These values can be
-accessed by any command that uses global array values from a compute
-as input.  See "Section_howto 15"_Section_howto.html#howto_15 for an
-overview of LAMMPS output options.
-
-The array values are "intensive".  The array values will be in
-distance "units"_units.html.
-
-[Restrictions:] none
-
-[Related commands:]
-
-"compute atom/molecule"_compute_atom_molecule.html
-
-[Default:] none
diff --git a/doc/fix_ave_chunk.html b/doc/fix_ave_chunk.html
new file mode 100644
index 0000000000..ee10e43d5c
--- /dev/null
+++ b/doc/fix_ave_chunk.html
@@ -0,0 +1,455 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
+
+
+
+
+
+
+<HR>
+
+<H3>fix ave/chunk command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID ave/chunk Nevery Nrepeat Nfreq chunkID value1 value2 ... keyword args ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>ave/chunk = style name of this fix command 
+
+<LI>Nevery = use input values every this many timesteps 
+
+<LI>Nrepeat = # of times to use input values for calculating averages 
+
+<LI>Nfreq = calculate averages every this many timesteps 
+
+<LI>chunkID = ID of <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command 
+
+<LI>one or more input values can be listed 
+
+<LI>value = vx, vy, vz, fx, fy, fz, density/mass, density/number, temp, c_ID, c_ID[I], f_ID, f_ID[I], v_name 
+
+<PRE>  vx,vy,vz,fx,fy,fz = atom attribute (velocity, force component)
+  density/number, density/mass = number or mass density
+  temp = temperature
+  c_ID = per-atom vector calculated by a compute with ID
+  c_ID[I] = Ith column of per-atom array calculated by a compute with ID
+  f_ID = per-atom vector calculated by a fix with ID
+  f_ID[I] = Ith column of per-atom array calculated by a fix with ID
+  v_name = per-atom vector calculated by an atom-style variable with name 
+</PRE>
+<LI>zero or more keyword/arg pairs may be appended 
+
+<LI>keyword = <I>norm</I> or <I>ave</I> or <I>bias</I> or <I>adof</I> or <I>cdof</I> or <I>file</I> or <I>overwrite</I> or <I>title1</I> or <I>title2</I> or <I>title3</I> 
+
+<PRE>  <I>norm</I> arg = <I>all</I> or <I>sample</I> or <I>none</I> = how output on <I>Nfreq</I> steps is normalized
+    all = output is sum of atoms across all <I>Nrepeat</I> samples, divided by atom count
+    sample = output is sum of <I>Nrepeat</I> sample averages, divided by <I>Nrepeat</I>
+    none = output is sum of <I>Nrepeat</I> sums, divided by <I>Nrepeat</I>
+  <I>ave</I> args = <I>one</I> or <I>running</I> or <I>window M</I>
+    one = output new average value every Nfreq steps
+    running = output cumulative average of all previous Nfreq steps
+    window M = output average of M most recent Nfreq steps
+  <I>bias</I> arg = bias-ID
+    bias-ID = ID of a temperature compute that removes a velocity bias for temperature calculation
+  <I>adof</I> value = dof_per_atom
+    dof_per_atom = define this many degrees-of-freedom per atom for temperature calculation
+  <I>cdof</I> value = dof_per_chunk
+    dof_per_chunk = define this many degrees-of-freedom per chunk for temperature calculation
+  <I>file</I> arg = filename
+    filename = file to write results to
+  <I>overwrite</I> arg = none = overwrite output file with only latest output
+  <I>title1</I> arg = string
+    string = text to print as 1st line of output file
+  <I>title2</I> arg = string
+    string = text to print as 2nd line of output file
+  <I>title3</I> arg = string
+    string = text to print as 3rd line of output file 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all ave/chunk 10000 1 10000 binchunk c_myCentro ttle1 "My output values"
+fix 1 flow ave/chunk 100 10 1000 molchunk vx vz norm sample file vel.profile
+fix 1 flow ave/chunk 100 5 1000 binchunk density/mass ave running
+fix 1 flow ave/chunk 100 5 1000 binchunk density/mass ave running 
+</PRE>
+<P><B>IMPORTANT NOTE:</B>
+</P>
+<P>If you are trying to replace an older fix ave/spatial command with the
+newer, more flexible fix ave/chunk and <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> commands, you simply need to split
+the fix ave/spatial arguments across the two new commands.  For
+example, this command:
+</P>
+<PRE>fix 1 flow ave/spatial 100 10 1000 y 0.0 1.0 vx vz norm sample file vel.profile 
+</PRE>
+<P>could be replaced by:
+</P>
+<PRE>compute cc1 flow chunk/atom bin/1d y 0.0 1.0 
+fix 1 flow ave/chunk 100 10 1000 cc1 vx vz norm sample file vel.profile 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Use one or more per-atom vectors as inputs every few timesteps, sum
+their values for multiple chunks of atoms, and average the values for
+each chunk over longer timescales.  The resulting chunk averages can
+be used by other <A HREF = "Section_howto.html#howto_15">output commands</A> such as
+<A HREF = "thermo_style.html">thermo_style custom</A>, and can also be written to a
+file.
+</P>
+<P>In LAMMPS, chunks are collections of atoms defined by a <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command, which assigns each atom
+to a single chunk (or no chunk).  The ID for this command is specified
+as chunkID.  For example, a single chunk could be the atoms in a
+molecule or atoms in a spatial bin.  See the <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> doc page and "<A HREF = "Section_howto.html#howto_23">Section_howto
+23</A> for details of how chunks can be
+defined and examples of how they can be used to measure properties of
+a system.
+</P>
+<P>Note that only atoms in the specified group contribute to the summing
+and averaging calculations.  The <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command defines its own group as
+well as an optional region.  Atoms will have a chunk ID = 0, meaning
+they belong to no chunk, if they are not in that group or region.
+Thus you can specify the "all" group for this command if you simply
+want to use the chunk definitions provided by chunkID.
+</P>
+<P>Each specified per-atom value can be an atom attribute (position,
+velocity, force component), a mass or number density, or the result of
+a <A HREF = "compute.html">compute</A> or <A HREF = "fix.html">fix</A> or the evaluation of an
+atom-style <A HREF = "variable.html">variable</A>.  In the latter cases, the
+compute, fix, or variable must produce a per-atom quantity, not a
+global quantity.  Note that the <A HREF = "compute_property_atom.html">compute
+property/atom</A> command provides access to
+any attribute defined and stored by atoms.  If you wish to
+time-average global quantities from a compute, fix, or variable, then
+see the <A HREF = "fix_ave_time.html">fix ave/time</A> command.
+</P>
+<P><A HREF = "compute.html">Computes</A> that produce per-atom quantities are those
+which have the word <I>atom</I> in their style name.  See the doc pages for
+individual <A HREF = "fix.html">fixes</A> to determine which ones produce per-atom
+quantities.  <A HREF = "variable.html">Variables</A> of style <I>atom</I> are the only
+ones that can be used with this fix since all other styles of variable
+produce global quantities.
+</P>
+<P>The per-atom values of each input vector are summed and averaged
+independently of the per-atom values in other input vectors.
+</P>
+<P>IMPORTANT NOTE: This fix works by creating an array of size <I>Nchunk</I>
+by Nvalues on each processor.  <I>Nchunk</I> is the number of chunks which
+is defined by the <A HREF = "doc/compute_chunk_atom.html">compute chunk/atom</A>
+command.  Nvalues is the number of input values specified.  Each
+processor loops over its atoms, tallying its values to the appropriate
+chunk.  Then the entire array is summed across all processors.  This
+means that using a large number of chunks will incur an overhead in
+memory and computational cost (summing across processors), so be
+careful to define a reasonable number of chunks.
+</P>
+<HR>
+
+<P>The <I>Nevery</I>, <I>Nrepeat</I>, and <I>Nfreq</I> arguments specify on what
+timesteps the input values will be accessed and contribute to the
+average.  The final averaged quantities are generated on timesteps
+that are a multiples of <I>Nfreq</I>.  The average is over <I>Nrepeat</I>
+quantities, computed in the preceding portion of the simulation every
+<I>Nevery</I> timesteps.  <I>Nfreq</I> must be a multiple of <I>Nevery</I> and
+<I>Nevery</I> must be non-zero even if <I>Nrepeat</I> is 1.  Also, the timesteps
+contributing to the average value cannot overlap, i.e. Nfreq >
+(Nrepeat-1)*Nevery is required.
+</P>
+<P>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
+timesteps 90,92,94,96,98,100 will be used to compute the final average
+on timestep 100.  Similarly for timesteps 190,192,194,196,198,200 on
+timestep 200, etc.  If Nrepeat=1 and Nfreq = 100, then no time
+averaging is done; values are simply generated on timesteps
+100,200,etc.
+</P>
+<P>Each input value can also be averaged over the atoms in each chunk.
+The way the averaging is done across the <I>Nrepeat</I> timesteps to
+produce output on the <I>Nfreq</I> timesteps, and across multiple <I>Nfreq</I>
+outputs, is determined by the <I>norm</I> and <I>ave</I> keyword settings, as
+discussed below.
+</P>
+<P>IMPORTANT NOTE: To perform per-chunk averaging within a <I>Nfreq</I> time
+window, the number of chunks <I>Nchunk</I> defined by the <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command must remain constant.  If
+the <I>ave</I> keyword is set to <I>running</I> or <I>window</I> then <I>Nchunk</I> must
+remain constant for the duration of the simulation.  This fix forces
+the chunk/atom compute specified by chunkID to hold <I>Nchunk</I> constant
+for the appropriate time windows, by not allowing it to re-calcualte
+<I>Nchunk</I>, which can also affect how it assigns chunk IDs to atoms.
+More details are given on the <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> doc page.
+</P>
+<HR>
+
+<P>The atom attribute values (vx,vy,vz,fx,fy,fz) are self-explanatory.
+As noted above, any other atom attributes can be used as input values
+to this fix by using the <A HREF = "compute_property_atom.html">compute
+property/atom</A> command and then specifying
+an input value from that compute.
+</P>
+<P>The <I>density/number</I> value means the number density is computed for
+each chunk, i.e. a weighting of 1 for each atom.  The <I>density/mass</I>
+value means the mass density is computed for each , i.e. each atom is
+weighted by its mass.  The resulting density is normalized by the
+volume of the chunk so that units of number/volume or density are
+output.  See the <A HREF = "units.html">units</A> command doc page for the
+definition of density for each choice of units, e.g. gram/cm^3.  If
+the chunks defined by the <A HREF = "compute_chunk_atom.html">compute chunk/atom</A>
+command are spatial bins, the volume is the bin volume.  Otherwise it
+is the volume of the entire simulation box.
+</P>
+<P>The <I>temp</I> value means the temperature is computed for each chunk, by
+the formula KE = DOF/2 k T, where KE = total kinetic energy of the
+chunk of atoms (sum of 1/2 m v^2), DOF = the total number of degrees
+of freedom for all atoms in the chunk, k = Boltzmann constant, and T =
+temperature.
+</P>
+<P>The DOF is calculated as N*adof + cdof, where N = number of atoms in
+the chunk, adof = degrees of freedom per atom, and cdof = degrees of
+freedom per chunk.  By default adof = 2 or 3 = dimensionality of
+system, as set via the <A HREF = "dimension.html">dimension</A> command, and cdof =
+0.0.  This gives the usual formula for temperature.
+</P>
+<P>Note that currently this temperature only includes translational
+degrees of freedom for each atom.  No rotational degrees of freedom
+are included for finite-size particles.  Also no degrees of freedom
+are subtracted for any velocity bias or constraints that are applied,
+such as <A HREF = "compute_temp_partial.html">compute temp/partial</A>, or <A HREF = "fix_shake.html">fix
+shake</A> or <A HREF = "fix_rigid.html">fix rigid</A>.  This is because
+those degrees of freedom (e.g. a constrained bond) could apply to sets
+of atoms that are both included and excluded from a specific chunk,
+and hence the concept is somewhat ill-defined.  In some cases, you can
+use the <I>adof</I> and <I>cdof</I> keywords to adjust the calculated degress of
+freedom appropriately, as explained below.
+</P>
+<P>Also note that a bias can be subtracted from atom velocities before
+they are used in the above formula for KE, by using the <I>bias</I>
+keyword.  This allows, for example, a thermal temperature to be
+computed after removal of a flow velocity profile.
+</P>
+<P>Note that this fix and the <A HREF = "compute_temp_chunk.html">compute
+temp/chunk</A> command can calculate different
+things.  The compute calculates the temperature for each chunk for a
+single snapshot.  This fix can do that but can time average those
+values over many snapshots, or it can compute a temperature as if the
+atoms in the chunk on different timesteps were collected together as
+one set of atoms to calculate their temperature.  The compute allows
+the center-of-mass velocity of each chunk to be subtracted before
+calculating the temperature; this fix does not.
+</P>
+<P>If a value begins with "c_", a compute ID must follow which has been
+previously defined in the input script.  If no bracketed integer is
+appended, the per-atom vector calculated by the compute is used.  If a
+bracketed integer is appended, the Ith column of the per-atom array
+calculated by the compute is used.  Users can also write code for
+their own compute styles and <A HREF = "Section_modify.html">add them to LAMMPS</A>.
+</P>
+<P>If a value begins with "f_", a fix ID must follow which has been
+previously defined in the input script.  If no bracketed integer is
+appended, the per-atom vector calculated by the fix is used.  If a
+bracketed integer is appended, the Ith column of the per-atom array
+calculated by the fix is used.  Note that some fixes only produce
+their values on certain timesteps, which must be compatible with
+<I>Nevery</I>, else an error results.  Users can also write code for their
+own fix styles and <A HREF = "Section_modify.html">add them to LAMMPS</A>.
+</P>
+<P>If a value begins with "v_", a variable name must follow which has
+been previously defined in the input script.  Variables of style
+<I>atom</I> can reference thermodynamic keywords and various per-atom
+attributes, or invoke other computes, fixes, or variables when they
+are evaluated, so this is a very general means of generating per-atom
+quantities to average within chunks.
+</P>
+<HR>
+
+<P>Additional optional keywords also affect the operation of this fix
+and its outputs.
+</P>
+<P>The <I>norm</I> keyword affects how averaging is done for the per-chunk
+values that are output every <I>Nfreq</I> timesteps.
+</P>
+<P>It the <I>norm</I> setting is <I>all</I>, which is the default, a chunk value is
+summed over all atoms in all <I>Nrepeat</I> samples, as is the count of
+atoms in the chunk.  The averaged output value for the chunk on the
+<I>Nfreq</I> timesteps is Total-sum / Total-count.  In other words it is an
+average over atoms across the entire <I>Nfreq</I> timescale.
+</P>
+<P>If the <I>norm</I> setting is <I>sample</I>, the chunk value is summed over atoms
+for each sample, as is the count, and an "average sample value" is
+computed for each sample, i.e. Sample-sum / Sample-count.  The outuput
+value for the chunk on the <I>Nfreq</I> timesteps is the average of the
+<I>Nrepeat</I> "average sample values", i.e. the sum of <I>Nrepeat</I> "average
+sample values" divided by <I>Nrepeat</I>.  In other words it is an average
+of an average.
+</P>
+<P>If the <I>norm</I> setting is <I>none</I>, a similar computation as for the
+<I>sample</I> seting is done, except the individual "average sample values"
+are "summed sample values".  A summed sample value is simply the chunk
+value summed over atoms in the sample, without dividing by the number
+of atoms in the sample.  The outuput value for the chunk on the
+<I>Nfreq</I> timesteps is the average of the <I>Nrepeat</I> "summed sample
+values", i.e. the sum of <I>Nrepeat</I> "summed sample values" divided by
+<I>Nrepeat</I>.
+</P>
+<P>The <I>ave</I> keyword determines how the per-chunk values produced every
+<I>Nfreq</I> steps are averaged with values produced on previous steps that
+were multiples of <I>Nfreq</I>, before they are accessed by another output
+command or written to a file.
+</P>
+<P>If the <I>ave</I> setting is <I>one</I>, which is the default, then the chunk
+values produced on timesteps that are multiples of <I>Nfreq</I> are
+independent of each other; they are output as-is without further
+averaging.
+</P>
+<P>If the <I>ave</I> setting is <I>running</I>, then the chunk values produced on
+timesteps that are multiples of <I>Nfreq</I> are summed and averaged in a
+cumulative sense before being output.  Each output chunk value is thus
+the average of the chunk value produced on that timestep with all
+preceding values for the same chunk.  This running average begins when
+the fix is defined; it can only be restarted by deleting the fix via
+the <A HREF = "unfix.html">unfix</A> command, or re-defining the fix by
+re-specifying it.
+</P>
+<P>If the <I>ave</I> setting is <I>window</I>, then the chunk values produced on
+timesteps that are multiples of <I>Nfreq</I> are summed and averaged within
+a moving "window" of time, so that the last M values for the same
+chunk are used to produce the output.  E.g. if M = 3 and Nfreq = 1000,
+then the output on step 10000 will be the average of the individual
+chunk values on steps 8000,9000,10000.  Outputs on early steps will
+average over less than M values if they are not available.
+</P>
+<P>The <I>bias</I> keyword specifies the ID of a temperature compute that
+removes a "bias" velocity from each atom, specified as <I>bias-ID</I>.  It
+is only used when the <I>temp</I> value is calculated, to compute the
+thermal temperature of each chunk after the translational kinetic
+energy components have been altered in a prescribed way, e.g.  to
+remove a flow velocity profile.  See the doc pages for individual
+computes that calculate a temperature to see which ones implement a
+bias.
+</P>
+<P>The <I>adof</I> and <I>cdof</I> keywords define the values used in the degree of
+freedom (DOF) formula described above for for temperature calculation
+for each chunk.  They are only used when the <I>temp</I> value is
+calculated.  They can be used to calculate a more appropriate
+temperature for some kinds of chunks.  Here are 3 examples.
+</P>
+<P>If spatially binned chunks contain some number of water molecules and
+<A HREF = "fix_shake.html">fix shake</A> is used to make each molecule rigid, then
+you could calculate a temperature with 6 degrees of freedom (DOF) (3
+translational, 3 rotational) per molecule by setting <I>adof</I> to 2.0.
+If <A HREF = "compute_temp_partial.html">compute temp/partial</A> is used with the
+<I>bias</I> keyword to only allow the x component of velocity to contribute
+to the temperature, then <I>adof</I> = 1.0 would be appropriate.  If each
+chunk consists of a large molecule, with some number of its bonds
+constrained by <A HREF = "fix_shake.html">fix shake</A> or the entire molecule by
+<A HREF = "fix_rigid.html">fix rigid/small</A>, then <I>cdof</I> could be set to the
+remaining degrees of freedom for the entire molecule (entire chunk in
+this case).
+</P>
+<P>The <I>file</I> keyword allows a filename to be specified.  Every <I>Nfreq</I>
+timesteps, a section of chunk info will be written to a text file in
+the following format.  A line with the timestep and number of chunks
+is written.  Then one line per chunk is written, containing the chunk
+ID (1-Nchunk), an optional original ID value, optional coordinate
+values for chunks that represent spatial bins, the number of atoms in
+the chunk, and one or more calculated values.  More explanation of the
+optional values is given below.  The number of values in each line
+corresponds to the number of values specified in the fix ave/chunk
+command.  The number of atoms and the value(s) are summed or average
+quantities, as explained above.
+</P>
+<P>The <I>overwrite</I> keyword will continuously overwrite the output file
+with the latest output, so that it only contains one timestep worth of
+output.  This option can only be used with the <I>ave running</I> setting.
+</P>
+<P>The <I>title1</I> and <I>title2</I> and <I>title3</I> keywords allow specification of
+the strings that will be printed as the first 3 lines of the output
+file, assuming the <I>file</I> keyword was used.  LAMMPS uses default
+values for each of these, so they do not need to be specified.
+</P>
+<P>By default, these header lines are as follows:
+</P>
+<PRE># Chunk-averaged data for fix ID and group name
+# Timestep Number-of-chunks
+# Chunk (OrigID) (Coord1) (Coord2) (Coord3) Ncount value1 value2 ... 
+</PRE>
+<P>In the first line, ID and name are replaced with the fix-ID and group
+name.  The second line describes the two values that are printed at
+the first of each section of output.  In the third line the values are
+replaced with the appropriate value names, e.g. fx or c_myCompute<B>2</B>.
+</P>
+<P>The words in parenthesis only appear with corresponding columns if the
+chunk style specified for the <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command supports them.  The OrigID
+column is only used if the <I>compress</I> keyword was set to <I>yes</I> for the
+<A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command.  This means that
+the original chunk IDs (e.g. molecule IDs) will have been compressed
+to remove chunk IDs with no atoms assigned to them.  Thus a compresed
+chunk ID of 3 may correspond to an original chunk ID or molecule ID of
+415.  The OrigID column will list 415 for the 3rd chunk.
+</P>
+<P>The CoordN columns only appear if a <I>binning</I> style was used in the
+<A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command.  For <I>bin/1d</I>,
+<I>bin/2d</I>, and <I>bin/3d</I> styles the column values are the center point
+of the bin in the corresponding dimension.  Just Coord1 is used for
+<I>bin/1d</I>, Coord2 is added for <I>bin/2d</I>, Coord3 is added for <I>bin/3d</I>.
+</P>
+<P>Note that if the value of the <I>units</I> keyword used in the <A HREF = "compute_chunk_atom.html">compute
+chunk/atom command</A> is <I>box</I> or <I>lattice</I>, the
+coordinate values will be in distance <A HREF = "units.html">units</A>.  If the
+value of the <I>units</I> keyword is <I>reduced</I>, the coordinate values will
+be in unitless reduced units (0-1).
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+are relevant to this fix.
+</P>
+<P>This fix computes a global array of values which can be accessed by
+various <A HREF = "Section_howto.html#howto_15">output commands</A>.  The values can
+only be accessed on timesteps that are multiples of <I>Nfreq</I> since that
+is when averaging is performed.  The global array has # of rows =
+the number of chunks <I>Nchunk</I> as calculated by the specified <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command.  The # of columns =
+M+1+Nvalues, where M = 1 to 4, depending on whether the optional
+columns for OrigID and CoordN are used, as explained above.
+Following the optional columns, the next column contains the count of
+atoms in the chunk, and the remaining columns are the Nvalue
+quantities.  When the array is accessed with a row I that exceeds the
+current number of chunks, than a 0.0 is returned by the fix instead of
+an error, since the number of chunks can vary as a simulation runs
+depending on how that value is computed by the compute chunk/atom
+command.
+</P>
+<P>The array values calculated by this fix are treated as "intensive",
+since they are typically already normalized by the count of atoms in
+each chunk.
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute.html">compute</A>, <A HREF = "fix_ave_atom.html">fix ave/atom</A>, <A HREF = "fix_ave_histo.html">fix
+ave/histo</A>, <A HREF = "fix_ave_time.html">fix ave/time</A>,
+<A HREF = "variable.html">variable</A>, <A HREF = "fix_ave_correlate.html">fix ave/correlate</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are norm = all, ave = one, bias = none, no file output, and
+title 1,2,3 = strings as described above.
+</P>
+</HTML>
diff --git a/doc/fix_ave_chunk.txt b/doc/fix_ave_chunk.txt
new file mode 100644
index 0000000000..cf57948b36
--- /dev/null
+++ b/doc/fix_ave_chunk.txt
@@ -0,0 +1,439 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+fix ave/chunk command :h3
+
+[Syntax:]
+
+fix ID group-ID ave/chunk Nevery Nrepeat Nfreq chunkID value1 value2 ... keyword args ... :pre
+
+ID, group-ID are documented in "fix"_fix.html command :ulb,l
+ave/chunk = style name of this fix command :l
+Nevery = use input values every this many timesteps :l
+Nrepeat = # of times to use input values for calculating averages :l
+Nfreq = calculate averages every this many timesteps :l
+chunkID = ID of "compute chunk/atom"_compute_chunk_atom.html command :l
+one or more input values can be listed :l
+value = vx, vy, vz, fx, fy, fz, density/mass, density/number, temp, c_ID, c_ID\[I\], f_ID, f_ID\[I\], v_name :l
+  vx,vy,vz,fx,fy,fz = atom attribute (velocity, force component)
+  density/number, density/mass = number or mass density
+  temp = temperature
+  c_ID = per-atom vector calculated by a compute with ID
+  c_ID\[I\] = Ith column of per-atom array calculated by a compute with ID
+  f_ID = per-atom vector calculated by a fix with ID
+  f_ID\[I\] = Ith column of per-atom array calculated by a fix with ID
+  v_name = per-atom vector calculated by an atom-style variable with name :pre
+
+zero or more keyword/arg pairs may be appended :l
+keyword = {norm} or {ave} or {bias} or {adof} or {cdof} or {file} or {overwrite} or {title1} or {title2} or {title3} :l
+  {norm} arg = {all} or {sample} or {none} = how output on {Nfreq} steps is normalized
+    all = output is sum of atoms across all {Nrepeat} samples, divided by atom count
+    sample = output is sum of {Nrepeat} sample averages, divided by {Nrepeat}
+    none = output is sum of {Nrepeat} sums, divided by {Nrepeat}
+  {ave} args = {one} or {running} or {window M}
+    one = output new average value every Nfreq steps
+    running = output cumulative average of all previous Nfreq steps
+    window M = output average of M most recent Nfreq steps
+  {bias} arg = bias-ID
+    bias-ID = ID of a temperature compute that removes a velocity bias for temperature calculation
+  {adof} value = dof_per_atom
+    dof_per_atom = define this many degrees-of-freedom per atom for temperature calculation
+  {cdof} value = dof_per_chunk
+    dof_per_chunk = define this many degrees-of-freedom per chunk for temperature calculation
+  {file} arg = filename
+    filename = file to write results to
+  {overwrite} arg = none = overwrite output file with only latest output
+  {title1} arg = string
+    string = text to print as 1st line of output file
+  {title2} arg = string
+    string = text to print as 2nd line of output file
+  {title3} arg = string
+    string = text to print as 3rd line of output file :pre
+:ule
+
+[Examples:]
+
+fix 1 all ave/chunk 10000 1 10000 binchunk c_myCentro ttle1 "My output values"
+fix 1 flow ave/chunk 100 10 1000 molchunk vx vz norm sample file vel.profile
+fix 1 flow ave/chunk 100 5 1000 binchunk density/mass ave running
+fix 1 flow ave/chunk 100 5 1000 binchunk density/mass ave running :pre
+
+[IMPORTANT NOTE:]
+
+If you are trying to replace an older fix ave/spatial command with the
+newer, more flexible fix ave/chunk and "compute
+chunk/atom"_compute_chunk_atom.html commands, you simply need to split
+the fix ave/spatial arguments across the two new commands.  For
+example, this command:
+
+fix 1 flow ave/spatial 100 10 1000 y 0.0 1.0 vx vz norm sample file vel.profile :pre
+
+could be replaced by:
+
+compute cc1 flow chunk/atom bin/1d y 0.0 1.0 
+fix 1 flow ave/chunk 100 10 1000 cc1 vx vz norm sample file vel.profile :pre
+
+[Description:]
+
+Use one or more per-atom vectors as inputs every few timesteps, sum
+their values for multiple chunks of atoms, and average the values for
+each chunk over longer timescales.  The resulting chunk averages can
+be used by other "output commands"_Section_howto.html#howto_15 such as
+"thermo_style custom"_thermo_style.html, and can also be written to a
+file.
+
+In LAMMPS, chunks are collections of atoms defined by a "compute
+chunk/atom"_compute_chunk_atom.html command, which assigns each atom
+to a single chunk (or no chunk).  The ID for this command is specified
+as chunkID.  For example, a single chunk could be the atoms in a
+molecule or atoms in a spatial bin.  See the "compute
+chunk/atom"_compute_chunk_atom.html doc page and ""Section_howto
+23"_Section_howto.html#howto_23 for details of how chunks can be
+defined and examples of how they can be used to measure properties of
+a system.
+
+Note that only atoms in the specified group contribute to the summing
+and averaging calculations.  The "compute
+chunk/atom"_compute_chunk_atom.html command defines its own group as
+well as an optional region.  Atoms will have a chunk ID = 0, meaning
+they belong to no chunk, if they are not in that group or region.
+Thus you can specify the "all" group for this command if you simply
+want to use the chunk definitions provided by chunkID.
+
+Each specified per-atom value can be an atom attribute (position,
+velocity, force component), a mass or number density, or the result of
+a "compute"_compute.html or "fix"_fix.html or the evaluation of an
+atom-style "variable"_variable.html.  In the latter cases, the
+compute, fix, or variable must produce a per-atom quantity, not a
+global quantity.  Note that the "compute
+property/atom"_compute_property_atom.html command provides access to
+any attribute defined and stored by atoms.  If you wish to
+time-average global quantities from a compute, fix, or variable, then
+see the "fix ave/time"_fix_ave_time.html command.
+
+"Computes"_compute.html that produce per-atom quantities are those
+which have the word {atom} in their style name.  See the doc pages for
+individual "fixes"_fix.html to determine which ones produce per-atom
+quantities.  "Variables"_variable.html of style {atom} are the only
+ones that can be used with this fix since all other styles of variable
+produce global quantities.
+
+The per-atom values of each input vector are summed and averaged
+independently of the per-atom values in other input vectors.
+
+IMPORTANT NOTE: This fix works by creating an array of size {Nchunk}
+by Nvalues on each processor.  {Nchunk} is the number of chunks which
+is defined by the "compute chunk/atom"_doc/compute_chunk_atom.html
+command.  Nvalues is the number of input values specified.  Each
+processor loops over its atoms, tallying its values to the appropriate
+chunk.  Then the entire array is summed across all processors.  This
+means that using a large number of chunks will incur an overhead in
+memory and computational cost (summing across processors), so be
+careful to define a reasonable number of chunks.
+
+:line
+
+The {Nevery}, {Nrepeat}, and {Nfreq} arguments specify on what
+timesteps the input values will be accessed and contribute to the
+average.  The final averaged quantities are generated on timesteps
+that are a multiples of {Nfreq}.  The average is over {Nrepeat}
+quantities, computed in the preceding portion of the simulation every
+{Nevery} timesteps.  {Nfreq} must be a multiple of {Nevery} and
+{Nevery} must be non-zero even if {Nrepeat} is 1.  Also, the timesteps
+contributing to the average value cannot overlap, i.e. Nfreq >
+(Nrepeat-1)*Nevery is required.
+
+For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
+timesteps 90,92,94,96,98,100 will be used to compute the final average
+on timestep 100.  Similarly for timesteps 190,192,194,196,198,200 on
+timestep 200, etc.  If Nrepeat=1 and Nfreq = 100, then no time
+averaging is done; values are simply generated on timesteps
+100,200,etc.
+
+Each input value can also be averaged over the atoms in each chunk.
+The way the averaging is done across the {Nrepeat} timesteps to
+produce output on the {Nfreq} timesteps, and across multiple {Nfreq}
+outputs, is determined by the {norm} and {ave} keyword settings, as
+discussed below.
+
+IMPORTANT NOTE: To perform per-chunk averaging within a {Nfreq} time
+window, the number of chunks {Nchunk} defined by the "compute
+chunk/atom"_compute_chunk_atom.html command must remain constant.  If
+the {ave} keyword is set to {running} or {window} then {Nchunk} must
+remain constant for the duration of the simulation.  This fix forces
+the chunk/atom compute specified by chunkID to hold {Nchunk} constant
+for the appropriate time windows, by not allowing it to re-calcualte
+{Nchunk}, which can also affect how it assigns chunk IDs to atoms.
+More details are given on the "compute
+chunk/atom"_compute_chunk_atom.html doc page.
+
+:line
+
+The atom attribute values (vx,vy,vz,fx,fy,fz) are self-explanatory.
+As noted above, any other atom attributes can be used as input values
+to this fix by using the "compute
+property/atom"_compute_property_atom.html command and then specifying
+an input value from that compute.
+
+The {density/number} value means the number density is computed for
+each chunk, i.e. a weighting of 1 for each atom.  The {density/mass}
+value means the mass density is computed for each , i.e. each atom is
+weighted by its mass.  The resulting density is normalized by the
+volume of the chunk so that units of number/volume or density are
+output.  See the "units"_units.html command doc page for the
+definition of density for each choice of units, e.g. gram/cm^3.  If
+the chunks defined by the "compute chunk/atom"_compute_chunk_atom.html
+command are spatial bins, the volume is the bin volume.  Otherwise it
+is the volume of the entire simulation box.
+
+The {temp} value means the temperature is computed for each chunk, by
+the formula KE = DOF/2 k T, where KE = total kinetic energy of the
+chunk of atoms (sum of 1/2 m v^2), DOF = the total number of degrees
+of freedom for all atoms in the chunk, k = Boltzmann constant, and T =
+temperature.
+
+The DOF is calculated as N*adof + cdof, where N = number of atoms in
+the chunk, adof = degrees of freedom per atom, and cdof = degrees of
+freedom per chunk.  By default adof = 2 or 3 = dimensionality of
+system, as set via the "dimension"_dimension.html command, and cdof =
+0.0.  This gives the usual formula for temperature.
+
+Note that currently this temperature only includes translational
+degrees of freedom for each atom.  No rotational degrees of freedom
+are included for finite-size particles.  Also no degrees of freedom
+are subtracted for any velocity bias or constraints that are applied,
+such as "compute temp/partial"_compute_temp_partial.html, or "fix
+shake"_fix_shake.html or "fix rigid"_fix_rigid.html.  This is because
+those degrees of freedom (e.g. a constrained bond) could apply to sets
+of atoms that are both included and excluded from a specific chunk,
+and hence the concept is somewhat ill-defined.  In some cases, you can
+use the {adof} and {cdof} keywords to adjust the calculated degress of
+freedom appropriately, as explained below.
+
+Also note that a bias can be subtracted from atom velocities before
+they are used in the above formula for KE, by using the {bias}
+keyword.  This allows, for example, a thermal temperature to be
+computed after removal of a flow velocity profile.
+
+Note that this fix and the "compute
+temp/chunk"_compute_temp_chunk.html command can calculate different
+things.  The compute calculates the temperature for each chunk for a
+single snapshot.  This fix can do that but can time average those
+values over many snapshots, or it can compute a temperature as if the
+atoms in the chunk on different timesteps were collected together as
+one set of atoms to calculate their temperature.  The compute allows
+the center-of-mass velocity of each chunk to be subtracted before
+calculating the temperature; this fix does not.
+
+If a value begins with "c_", a compute ID must follow which has been
+previously defined in the input script.  If no bracketed integer is
+appended, the per-atom vector calculated by the compute is used.  If a
+bracketed integer is appended, the Ith column of the per-atom array
+calculated by the compute is used.  Users can also write code for
+their own compute styles and "add them to LAMMPS"_Section_modify.html.
+
+If a value begins with "f_", a fix ID must follow which has been
+previously defined in the input script.  If no bracketed integer is
+appended, the per-atom vector calculated by the fix is used.  If a
+bracketed integer is appended, the Ith column of the per-atom array
+calculated by the fix is used.  Note that some fixes only produce
+their values on certain timesteps, which must be compatible with
+{Nevery}, else an error results.  Users can also write code for their
+own fix styles and "add them to LAMMPS"_Section_modify.html.
+
+If a value begins with "v_", a variable name must follow which has
+been previously defined in the input script.  Variables of style
+{atom} can reference thermodynamic keywords and various per-atom
+attributes, or invoke other computes, fixes, or variables when they
+are evaluated, so this is a very general means of generating per-atom
+quantities to average within chunks.
+
+:line
+
+Additional optional keywords also affect the operation of this fix
+and its outputs.
+
+The {norm} keyword affects how averaging is done for the per-chunk
+values that are output every {Nfreq} timesteps.
+
+It the {norm} setting is {all}, which is the default, a chunk value is
+summed over all atoms in all {Nrepeat} samples, as is the count of
+atoms in the chunk.  The averaged output value for the chunk on the
+{Nfreq} timesteps is Total-sum / Total-count.  In other words it is an
+average over atoms across the entire {Nfreq} timescale.
+
+If the {norm} setting is {sample}, the chunk value is summed over atoms
+for each sample, as is the count, and an "average sample value" is
+computed for each sample, i.e. Sample-sum / Sample-count.  The outuput
+value for the chunk on the {Nfreq} timesteps is the average of the
+{Nrepeat} "average sample values", i.e. the sum of {Nrepeat} "average
+sample values" divided by {Nrepeat}.  In other words it is an average
+of an average.
+
+If the {norm} setting is {none}, a similar computation as for the
+{sample} seting is done, except the individual "average sample values"
+are "summed sample values".  A summed sample value is simply the chunk
+value summed over atoms in the sample, without dividing by the number
+of atoms in the sample.  The outuput value for the chunk on the
+{Nfreq} timesteps is the average of the {Nrepeat} "summed sample
+values", i.e. the sum of {Nrepeat} "summed sample values" divided by
+{Nrepeat}.
+
+The {ave} keyword determines how the per-chunk values produced every
+{Nfreq} steps are averaged with values produced on previous steps that
+were multiples of {Nfreq}, before they are accessed by another output
+command or written to a file.
+
+If the {ave} setting is {one}, which is the default, then the chunk
+values produced on timesteps that are multiples of {Nfreq} are
+independent of each other; they are output as-is without further
+averaging.
+
+If the {ave} setting is {running}, then the chunk values produced on
+timesteps that are multiples of {Nfreq} are summed and averaged in a
+cumulative sense before being output.  Each output chunk value is thus
+the average of the chunk value produced on that timestep with all
+preceding values for the same chunk.  This running average begins when
+the fix is defined; it can only be restarted by deleting the fix via
+the "unfix"_unfix.html command, or re-defining the fix by
+re-specifying it.
+
+If the {ave} setting is {window}, then the chunk values produced on
+timesteps that are multiples of {Nfreq} are summed and averaged within
+a moving "window" of time, so that the last M values for the same
+chunk are used to produce the output.  E.g. if M = 3 and Nfreq = 1000,
+then the output on step 10000 will be the average of the individual
+chunk values on steps 8000,9000,10000.  Outputs on early steps will
+average over less than M values if they are not available.
+
+The {bias} keyword specifies the ID of a temperature compute that
+removes a "bias" velocity from each atom, specified as {bias-ID}.  It
+is only used when the {temp} value is calculated, to compute the
+thermal temperature of each chunk after the translational kinetic
+energy components have been altered in a prescribed way, e.g.  to
+remove a flow velocity profile.  See the doc pages for individual
+computes that calculate a temperature to see which ones implement a
+bias.
+
+The {adof} and {cdof} keywords define the values used in the degree of
+freedom (DOF) formula described above for for temperature calculation
+for each chunk.  They are only used when the {temp} value is
+calculated.  They can be used to calculate a more appropriate
+temperature for some kinds of chunks.  Here are 3 examples.
+
+If spatially binned chunks contain some number of water molecules and
+"fix shake"_fix_shake.html is used to make each molecule rigid, then
+you could calculate a temperature with 6 degrees of freedom (DOF) (3
+translational, 3 rotational) per molecule by setting {adof} to 2.0.
+If "compute temp/partial"_compute_temp_partial.html is used with the
+{bias} keyword to only allow the x component of velocity to contribute
+to the temperature, then {adof} = 1.0 would be appropriate.  If each
+chunk consists of a large molecule, with some number of its bonds
+constrained by "fix shake"_fix_shake.html or the entire molecule by
+"fix rigid/small"_fix_rigid.html, then {cdof} could be set to the
+remaining degrees of freedom for the entire molecule (entire chunk in
+this case).
+
+The {file} keyword allows a filename to be specified.  Every {Nfreq}
+timesteps, a section of chunk info will be written to a text file in
+the following format.  A line with the timestep and number of chunks
+is written.  Then one line per chunk is written, containing the chunk
+ID (1-Nchunk), an optional original ID value, optional coordinate
+values for chunks that represent spatial bins, the number of atoms in
+the chunk, and one or more calculated values.  More explanation of the
+optional values is given below.  The number of values in each line
+corresponds to the number of values specified in the fix ave/chunk
+command.  The number of atoms and the value(s) are summed or average
+quantities, as explained above.
+
+The {overwrite} keyword will continuously overwrite the output file
+with the latest output, so that it only contains one timestep worth of
+output.  This option can only be used with the {ave running} setting.
+
+The {title1} and {title2} and {title3} keywords allow specification of
+the strings that will be printed as the first 3 lines of the output
+file, assuming the {file} keyword was used.  LAMMPS uses default
+values for each of these, so they do not need to be specified.
+
+By default, these header lines are as follows:
+
+# Chunk-averaged data for fix ID and group name
+# Timestep Number-of-chunks
+# Chunk (OrigID) (Coord1) (Coord2) (Coord3) Ncount value1 value2 ... :pre
+
+In the first line, ID and name are replaced with the fix-ID and group
+name.  The second line describes the two values that are printed at
+the first of each section of output.  In the third line the values are
+replaced with the appropriate value names, e.g. fx or c_myCompute[2].
+
+The words in parenthesis only appear with corresponding columns if the
+chunk style specified for the "compute
+chunk/atom"_compute_chunk_atom.html command supports them.  The OrigID
+column is only used if the {compress} keyword was set to {yes} for the
+"compute chunk/atom"_compute_chunk_atom.html command.  This means that
+the original chunk IDs (e.g. molecule IDs) will have been compressed
+to remove chunk IDs with no atoms assigned to them.  Thus a compresed
+chunk ID of 3 may correspond to an original chunk ID or molecule ID of
+415.  The OrigID column will list 415 for the 3rd chunk.
+
+The CoordN columns only appear if a {binning} style was used in the
+"compute chunk/atom"_compute_chunk_atom.html command.  For {bin/1d},
+{bin/2d}, and {bin/3d} styles the column values are the center point
+of the bin in the corresponding dimension.  Just Coord1 is used for
+{bin/1d}, Coord2 is added for {bin/2d}, Coord3 is added for {bin/3d}.
+
+Note that if the value of the {units} keyword used in the "compute
+chunk/atom command"_compute_chunk_atom.html is {box} or {lattice}, the
+coordinate values will be in distance "units"_units.html.  If the
+value of the {units} keyword is {reduced}, the coordinate values will
+be in unitless reduced units (0-1).
+
+:line
+
+[Restart, fix_modify, output, run start/stop, minimize info:]
+
+No information about this fix is written to "binary restart
+files"_restart.html.  None of the "fix_modify"_fix_modify.html options
+are relevant to this fix.
+
+This fix computes a global array of values which can be accessed by
+various "output commands"_Section_howto.html#howto_15.  The values can
+only be accessed on timesteps that are multiples of {Nfreq} since that
+is when averaging is performed.  The global array has # of rows =
+the number of chunks {Nchunk} as calculated by the specified "compute
+chunk/atom"_compute_chunk_atom.html command.  The # of columns =
+M+1+Nvalues, where M = 1 to 4, depending on whether the optional
+columns for OrigID and CoordN are used, as explained above.
+Following the optional columns, the next column contains the count of
+atoms in the chunk, and the remaining columns are the Nvalue
+quantities.  When the array is accessed with a row I that exceeds the
+current number of chunks, than a 0.0 is returned by the fix instead of
+an error, since the number of chunks can vary as a simulation runs
+depending on how that value is computed by the compute chunk/atom
+command.
+
+The array values calculated by this fix are treated as "intensive",
+since they are typically already normalized by the count of atoms in
+each chunk.
+
+No parameter of this fix can be used with the {start/stop} keywords of
+the "run"_run.html command.  This fix is not invoked during "energy
+minimization"_minimize.html.
+
+[Restrictions:] none
+
+[Related commands:]
+
+"compute"_compute.html, "fix ave/atom"_fix_ave_atom.html, "fix
+ave/histo"_fix_ave_histo.html, "fix ave/time"_fix_ave_time.html,
+"variable"_variable.html, "fix ave/correlate"_fix_ave_correlate.html
+
+[Default:]
+
+The option defaults are norm = all, ave = one, bias = none, no file output, and
+title 1,2,3 = strings as described above.
diff --git a/doc/fix_ave_spatial.html b/doc/fix_ave_spatial.html
index eef4ea7fa1..9d41f243ac 100644
--- a/doc/fix_ave_spatial.html
+++ b/doc/fix_ave_spatial.html
@@ -83,6 +83,24 @@ fix 1 flow ave/spatial 100 10 1000 y 0.0 1.0 vx vz norm sample file vel.profile
 fix 1 flow ave/spatial 100 5 1000 z lower 1.0 y 0.0 2.5 density/mass ave running
 fix 1 flow ave/spatial 100 5 1000 z lower 1.0 y 0.0 2.5 density/mass bound y 5.0 20.0 discard yes ave running 
 </PRE>
+<P><B>IMPORTANT NOTE:</B>
+</P>
+<P> The fix ave/spatial command has been replaced by the more flexible
+<A HREF = "fix_ave_chunk.html">fix ave/chunk</A> and <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> commands.  The fix ave/spatial
+command will be removed from LAMMPS sometime in the summer of 2015.
+</P>
+<P>Any fix ave/spatial command can be replaced by the two new commands.
+You simply need to split the fix ave/spatial arguments across the two
+new commands.  For example, this command:
+</P>
+<PRE>fix 1 flow ave/spatial 100 10 1000 y 0.0 1.0 vx vz norm sample file vel.profile 
+</PRE>
+<P>could be replaced by:
+</P>
+<PRE>compute cc1 flow chunk/atom bin/1d y 0.0 1.0 
+fix 1 flow ave/chunk 100 10 1000 cc1 vx vz norm sample file vel.profile 
+</PRE>
 <P><B>Description:</B>
 </P>
 <P>Use one or more per-atom vectors as inputs every few timesteps, bin
diff --git a/doc/fix_ave_spatial.txt b/doc/fix_ave_spatial.txt
index 9737302122..5c2f28f8da 100644
--- a/doc/fix_ave_spatial.txt
+++ b/doc/fix_ave_spatial.txt
@@ -68,6 +68,24 @@ fix 1 flow ave/spatial 100 10 1000 y 0.0 1.0 vx vz norm sample file vel.profile
 fix 1 flow ave/spatial 100 5 1000 z lower 1.0 y 0.0 2.5 density/mass ave running
 fix 1 flow ave/spatial 100 5 1000 z lower 1.0 y 0.0 2.5 density/mass bound y 5.0 20.0 discard yes ave running :pre
 
+[IMPORTANT NOTE:]
+
+ The fix ave/spatial command has been replaced by the more flexible
+"fix ave/chunk"_fix_ave_chunk.html and "compute
+chunk/atom"_compute_chunk_atom.html commands.  The fix ave/spatial
+command will be removed from LAMMPS sometime in the summer of 2015.
+
+Any fix ave/spatial command can be replaced by the two new commands.
+You simply need to split the fix ave/spatial arguments across the two
+new commands.  For example, this command:
+
+fix 1 flow ave/spatial 100 10 1000 y 0.0 1.0 vx vz norm sample file vel.profile :pre
+
+could be replaced by:
+
+compute cc1 flow chunk/atom bin/1d y 0.0 1.0 
+fix 1 flow ave/chunk 100 10 1000 cc1 vx vz norm sample file vel.profile :pre
+
 [Description:]
 
 Use one or more per-atom vectors as inputs every few timesteps, bin
-- 
GitLab


From db215ba24220ce59f398a7fce04561e29586235c Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 13 Feb 2015 17:53:37 +0000
Subject: [PATCH 228/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13101
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/compute_property_chunk.cpp | 8 +++++---
 1 file changed, 5 insertions(+), 3 deletions(-)

diff --git a/src/compute_property_chunk.cpp b/src/compute_property_chunk.cpp
index 9f61657716..28dffb9263 100644
--- a/src/compute_property_chunk.cpp
+++ b/src/compute_property_chunk.cpp
@@ -237,12 +237,15 @@ void ComputePropertyChunk::allocate()
   memory->destroy(array);
   memory->destroy(count_one);
   memory->destroy(count_all);
-  size_array_rows = maxchunk = nchunk;
+
+  if (nvalues == 1) size_vector = maxchunk = nchunk;
+  else size_array_rows = maxchunk = nchunk;
   if (nvalues == 1) memory->create(vector,maxchunk,"property/chunk:vector");
   else memory->create(array,maxchunk,nvalues,"property/chunk:array");
+
   if (countflag) {
     memory->create(count_one,maxchunk,"property/chunk:count_one");
-    memory->create(count_one,maxchunk,"property/chunk:count_all");
+    memory->create(count_all,maxchunk,"property/chunk:count_all");
   }
 }
 
@@ -257,7 +260,6 @@ double ComputePropertyChunk::memory_usage()
   return bytes;
 }
 
-
 /* ----------------------------------------------------------------------
    one method for every keyword compute property/chunk can output
    the property is packed into buf starting at n with stride nvalues
-- 
GitLab


From dfc6073e7ac5f0981ceb458cdfab926070d2c2a3 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 13 Feb 2015 18:30:07 +0000
Subject: [PATCH 229/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13102
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/compute_com_chunk.cpp      | 3 ++-
 src/compute_gyration_chunk.cpp | 4 +++-
 src/compute_inertia_chunk.cpp  | 3 ++-
 src/compute_msd_chunk.cpp      | 9 +++++----
 src/compute_msd_chunk.h        | 2 +-
 src/compute_property_chunk.cpp | 9 +++++----
 src/compute_temp_chunk.cpp     | 5 +++--
 src/compute_torque_chunk.cpp   | 3 ++-
 src/compute_vcm_chunk.cpp      | 3 ++-
 9 files changed, 25 insertions(+), 16 deletions(-)

diff --git a/src/compute_com_chunk.cpp b/src/compute_com_chunk.cpp
index b34310bc9c..92194557df 100644
--- a/src/compute_com_chunk.cpp
+++ b/src/compute_com_chunk.cpp
@@ -112,6 +112,7 @@ void ComputeCOMChunk::compute_array()
   int *ichunk = cchunk->ichunk;
 
   if (nchunk > maxchunk) allocate();
+  size_array_rows = nchunk;
 
   // zero local per-chunk values
 
@@ -222,7 +223,7 @@ void ComputeCOMChunk::allocate()
   memory->destroy(masstotal);
   memory->destroy(com);
   memory->destroy(comall);
-  size_array_rows = maxchunk = nchunk;
+  maxchunk = nchunk;
   memory->create(massproc,maxchunk,"com/chunk:massproc");
   memory->create(masstotal,maxchunk,"com/chunk:masstotal");
   memory->create(com,maxchunk,3,"com/chunk:com");
diff --git a/src/compute_gyration_chunk.cpp b/src/compute_gyration_chunk.cpp
index 91bcdf97c7..a0148cd6db 100644
--- a/src/compute_gyration_chunk.cpp
+++ b/src/compute_gyration_chunk.cpp
@@ -216,6 +216,8 @@ void ComputeGyrationChunk::com_chunk()
   int *ichunk = cchunk->ichunk;
 
   if (nchunk > maxchunk) allocate();
+  if (tensor) size_array_rows = nchunk;
+  else size_vector = nchunk;
 
   // zero local per-chunk values
 
@@ -327,7 +329,7 @@ void ComputeGyrationChunk::allocate()
   memory->destroy(rgall);
   memory->destroy(rgt);
   memory->destroy(rgtall);
-  size_array_rows = maxchunk = nchunk;
+  maxchunk = nchunk;
   memory->create(massproc,maxchunk,"gyration/chunk:massproc");
   memory->create(masstotal,maxchunk,"gyration/chunk:masstotal");
   memory->create(com,maxchunk,3,"gyration/chunk:com");
diff --git a/src/compute_inertia_chunk.cpp b/src/compute_inertia_chunk.cpp
index f04b291471..93229f4133 100644
--- a/src/compute_inertia_chunk.cpp
+++ b/src/compute_inertia_chunk.cpp
@@ -99,6 +99,7 @@ void ComputeInertiaChunk::compute_array()
   int *ichunk = cchunk->ichunk;
 
   if (nchunk > maxchunk) allocate();
+  size_array_rows = nchunk;
 
   // zero local per-chunk values
 
@@ -233,7 +234,7 @@ void ComputeInertiaChunk::allocate()
   memory->destroy(comall);
   memory->destroy(inertia);
   memory->destroy(inertiaall);
-  size_array_rows = maxchunk = nchunk;
+  maxchunk = nchunk;
   memory->create(massproc,maxchunk,"inertia/chunk:massproc");
   memory->create(masstotal,maxchunk,"inertia/chunk:masstotal");
   memory->create(com,maxchunk,3,"inertia/chunk:com");
diff --git a/src/compute_msd_chunk.cpp b/src/compute_msd_chunk.cpp
index 180b420b33..5f060b1ffa 100644
--- a/src/compute_msd_chunk.cpp
+++ b/src/compute_msd_chunk.cpp
@@ -115,8 +115,10 @@ void ComputeMSDChunk::compute_array()
   // first time call, allocate per-chunk arrays
   // thereafter, require nchunk remain the same
 
-  if (firstflag) allocate(n);
-  else if (n != nchunk) 
+  if (firstflag) {
+    nchunk = n;
+    allocate();
+  } else if (n != nchunk) 
     error->all(FLERR,"Compute msd/chunk nchunk is not static");
 
   // zero local per-chunk values
@@ -236,9 +238,8 @@ void ComputeMSDChunk::unlock(Fix *fixptr)
    one-time allocate of per-chunk arrays
 ------------------------------------------------------------------------- */
 
-void ComputeMSDChunk::allocate(int n)
+void ComputeMSDChunk::allocate()
 {
-  size_array_rows = nchunk = n;
   memory->create(massproc,nchunk,"msd/chunk:massproc");
   memory->create(masstotal,nchunk,"msd/chunk:masstotal");
   memory->create(com,nchunk,3,"msd/chunk:com");
diff --git a/src/compute_msd_chunk.h b/src/compute_msd_chunk.h
index 8562aa976e..269fb153ba 100644
--- a/src/compute_msd_chunk.h
+++ b/src/compute_msd_chunk.h
@@ -51,7 +51,7 @@ class ComputeMSDChunk : public Compute {
 
   int firstflag;
 
-  void allocate(int);
+  void allocate();
 };
 
 }
diff --git a/src/compute_property_chunk.cpp b/src/compute_property_chunk.cpp
index 28dffb9263..0fc67118f1 100644
--- a/src/compute_property_chunk.cpp
+++ b/src/compute_property_chunk.cpp
@@ -134,6 +134,8 @@ void ComputePropertyChunk::compute_vector()
 
   nchunk = cchunk->setup_chunks();
   if (nchunk > maxchunk) allocate();
+  if (nvalues == 1) size_vector = nchunk;
+  else size_array_rows = nchunk;
 
   if (countflag) {
     cchunk->compute_ichunk();
@@ -158,6 +160,8 @@ void ComputePropertyChunk::compute_array()
 
   nchunk = cchunk->setup_chunks();
   if (nchunk > maxchunk) allocate();
+  if (nvalues == 1) size_vector = nchunk;
+  else size_array_rows = nchunk;
 
   if (countflag) {
     cchunk->compute_ichunk();
@@ -237,12 +241,9 @@ void ComputePropertyChunk::allocate()
   memory->destroy(array);
   memory->destroy(count_one);
   memory->destroy(count_all);
-
-  if (nvalues == 1) size_vector = maxchunk = nchunk;
-  else size_array_rows = maxchunk = nchunk;
+  maxchunk = nchunk;
   if (nvalues == 1) memory->create(vector,maxchunk,"property/chunk:vector");
   else memory->create(array,maxchunk,nvalues,"property/chunk:array");
-
   if (countflag) {
     memory->create(count_one,maxchunk,"property/chunk:count_one");
     memory->create(count_all,maxchunk,"property/chunk:count_all");
diff --git a/src/compute_temp_chunk.cpp b/src/compute_temp_chunk.cpp
index 66b16ad2e4..7767582ea2 100644
--- a/src/compute_temp_chunk.cpp
+++ b/src/compute_temp_chunk.cpp
@@ -32,7 +32,7 @@ ComputeTempChunk::ComputeTempChunk(LAMMPS *lmp, int narg, char **arg) :
   if (narg < 4) error->all(FLERR,"Illegal compute temp/chunk command");
 
   vector_flag = 1;
-  size_vector = 1;
+  size_vector = 0;
   size_vector_variable = 1;
   extvector = 0;
 
@@ -163,6 +163,7 @@ void ComputeTempChunk::compute_vector()
   int *ichunk = cchunk->ichunk;
 
   if (nchunk > maxchunk) allocate();
+  size_vector = nchunk;
 
   // calculate COM velocity for each chunk
 
@@ -372,7 +373,7 @@ void ComputeTempChunk::allocate()
   memory->destroy(keall);
   memory->destroy(count);
   memory->destroy(countall);
-  size_vector = maxchunk = nchunk;
+  maxchunk = nchunk;
   memory->create(ke,maxchunk,"temp/chunk:ke");
   memory->create(keall,maxchunk,"temp/chunk:keall");
   memory->create(count,maxchunk,"temp/chunk:count");
diff --git a/src/compute_torque_chunk.cpp b/src/compute_torque_chunk.cpp
index 8b29cc690a..0568e23649 100644
--- a/src/compute_torque_chunk.cpp
+++ b/src/compute_torque_chunk.cpp
@@ -99,6 +99,7 @@ void ComputeTorqueChunk::compute_array()
   int *ichunk = cchunk->ichunk;
 
   if (nchunk > maxchunk) allocate();
+  size_array_rows = nchunk;
 
   // zero local per-chunk values
 
@@ -229,7 +230,7 @@ void ComputeTorqueChunk::allocate()
   memory->destroy(comall);
   memory->destroy(torque);
   memory->destroy(torqueall);
-  size_array_rows = maxchunk = nchunk;
+  maxchunk = nchunk;
   memory->create(massproc,maxchunk,"torque/chunk:massproc");
   memory->create(masstotal,maxchunk,"torque/chunk:masstotal");
   memory->create(com,maxchunk,3,"torque/chunk:com");
diff --git a/src/compute_vcm_chunk.cpp b/src/compute_vcm_chunk.cpp
index 68e08c7ab3..d7d7b83426 100644
--- a/src/compute_vcm_chunk.cpp
+++ b/src/compute_vcm_chunk.cpp
@@ -111,6 +111,7 @@ void ComputeVCMChunk::compute_array()
   int *ichunk = cchunk->ichunk;
 
   if (nchunk > maxchunk) allocate();
+  size_array_rows = nchunk;
 
   // zero local per-chunk values
 
@@ -217,7 +218,7 @@ void ComputeVCMChunk::allocate()
   memory->destroy(masstotal);
   memory->destroy(vcm);
   memory->destroy(vcmall);
-  size_array_rows = maxchunk = nchunk;
+  maxchunk = nchunk;
   memory->create(massproc,maxchunk,"vcm/chunk:massproc");
   memory->create(masstotal,maxchunk,"vcm/chunk:masstotal");
   memory->create(vcm,maxchunk,3,"vcm/chunk:vcm");
-- 
GitLab


From b8541b66bad0f68f9e77f755a1fa4dd2781ba944 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 13 Feb 2015 20:21:06 +0000
Subject: [PATCH 230/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13103
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/compute_gyration_chunk.cpp | 4 ++--
 src/compute_inertia_chunk.cpp  | 4 ++--
 src/compute_msd_chunk.cpp      | 9 +++++----
 src/compute_torque_chunk.cpp   | 4 ++--
 src/compute_vcm_chunk.cpp      | 4 ++--
 5 files changed, 13 insertions(+), 12 deletions(-)

diff --git a/src/compute_gyration_chunk.cpp b/src/compute_gyration_chunk.cpp
index a0148cd6db..9d09206b2e 100644
--- a/src/compute_gyration_chunk.cpp
+++ b/src/compute_gyration_chunk.cpp
@@ -33,9 +33,9 @@ ComputeGyrationChunk::ComputeGyrationChunk(LAMMPS *lmp, int narg, char **arg) :
 
   // ID of compute chunk/atom
 
-  int n = strlen(arg[6]) + 1;
+  int n = strlen(arg[3]) + 1;
   idchunk = new char[n];
-  strcpy(idchunk,arg[6]);
+  strcpy(idchunk,arg[3]);
 
   init();
 
diff --git a/src/compute_inertia_chunk.cpp b/src/compute_inertia_chunk.cpp
index 93229f4133..5d47fee583 100644
--- a/src/compute_inertia_chunk.cpp
+++ b/src/compute_inertia_chunk.cpp
@@ -38,9 +38,9 @@ ComputeInertiaChunk::ComputeInertiaChunk(LAMMPS *lmp, int narg, char **arg) :
 
   // ID of compute chunk/atom
 
-  int n = strlen(arg[6]) + 1;
+  int n = strlen(arg[3]) + 1;
   idchunk = new char[n];
-  strcpy(idchunk,arg[6]);
+  strcpy(idchunk,arg[3]);
 
   init();
 
diff --git a/src/compute_msd_chunk.cpp b/src/compute_msd_chunk.cpp
index 5f060b1ffa..ee167a953d 100644
--- a/src/compute_msd_chunk.cpp
+++ b/src/compute_msd_chunk.cpp
@@ -38,9 +38,9 @@ ComputeMSDChunk::ComputeMSDChunk(LAMMPS *lmp, int narg, char **arg) :
 
   // ID of compute chunk/atom
 
-  int n = strlen(arg[6]) + 1;
+  int n = strlen(arg[3]) + 1;
   idchunk = new char[n];
-  strcpy(idchunk,arg[6]);
+  strcpy(idchunk,arg[3]);
 
   init();
 
@@ -84,13 +84,14 @@ void ComputeMSDChunk::init()
 void ComputeMSDChunk::setup()
 {
   if (!firstflag) return;
+  compute_array();
   firstflag = 0;
 
-  compute_array();
   for (int i = 0; i < nchunk; i++) {
     cominit[i][0] = comall[i][0];
     cominit[i][1] = comall[i][1];
     cominit[i][2] = comall[i][2];
+    msd[i][0] = msd[i][1] = msd[i][2] = msd[i][3] = 0.0;
   }
 }
 
@@ -161,7 +162,7 @@ void ComputeMSDChunk::compute_array()
   }
 
   // MSD is difference between current and initial COM
-  // cominit does not yet exist when called from constructor
+  // cominit does not yet exist when called first time from setup()
 
   if (firstflag) return;
 
diff --git a/src/compute_torque_chunk.cpp b/src/compute_torque_chunk.cpp
index 0568e23649..220f1e9da5 100644
--- a/src/compute_torque_chunk.cpp
+++ b/src/compute_torque_chunk.cpp
@@ -38,9 +38,9 @@ ComputeTorqueChunk::ComputeTorqueChunk(LAMMPS *lmp, int narg, char **arg) :
 
   // ID of compute chunk/atom
 
-  int n = strlen(arg[6]) + 1;
+  int n = strlen(arg[3]) + 1;
   idchunk = new char[n];
-  strcpy(idchunk,arg[6]);
+  strcpy(idchunk,arg[3]);
 
   init();
 
diff --git a/src/compute_vcm_chunk.cpp b/src/compute_vcm_chunk.cpp
index d7d7b83426..0fcb22ce12 100644
--- a/src/compute_vcm_chunk.cpp
+++ b/src/compute_vcm_chunk.cpp
@@ -40,9 +40,9 @@ ComputeVCMChunk::ComputeVCMChunk(LAMMPS *lmp, int narg, char **arg) :
 
   // ID of compute chunk/atom
 
-  int n = strlen(arg[6]) + 1;
+  int n = strlen(arg[3]) + 1;
   idchunk = new char[n];
-  strcpy(idchunk,arg[6]);
+  strcpy(idchunk,arg[3]);
 
   init();
 
-- 
GitLab


From f28b0794cea2b557b382be6ebc4929a6d464213c Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 13 Feb 2015 20:28:48 +0000
Subject: [PATCH 231/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13104
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_howto.html          | 68 ++++++++++++++++-----------------
 doc/Section_howto.txt           | 56 +++++++++++++--------------
 doc/compute_com_chunk.html      |  2 +-
 doc/compute_com_chunk.txt       |  2 +-
 doc/compute_gyration_chunk.html |  2 +-
 doc/compute_gyration_chunk.txt  |  2 +-
 doc/compute_inertia_chunk.html  |  2 +-
 doc/compute_inertia_chunk.txt   |  2 +-
 doc/compute_msd_chunk.html      |  2 +-
 doc/compute_msd_chunk.txt       |  2 +-
 doc/compute_property_chunk.html |  2 +-
 doc/compute_property_chunk.txt  |  2 +-
 doc/compute_temp_chunk.html     |  2 +-
 doc/compute_temp_chunk.txt      |  2 +-
 doc/compute_torque_chunk.html   |  2 +-
 doc/compute_torque_chunk.txt    |  2 +-
 doc/compute_vcm_chunk.html      |  2 +-
 doc/compute_vcm_chunk.txt       |  2 +-
 doc/fix_ave_chunk.html          | 29 +++++++-------
 doc/fix_ave_chunk.txt           | 29 +++++++-------
 20 files changed, 104 insertions(+), 110 deletions(-)

diff --git a/doc/Section_howto.html b/doc/Section_howto.html
index 43a3ef5524..9234b922f7 100644
--- a/doc/Section_howto.html
+++ b/doc/Section_howto.html
@@ -2172,7 +2172,7 @@ commands, to calculate various properties of a system:
 overviewed.  Then some examples are given of how to compute different
 properties with chunk commands.
 </P>
-<H5><A HREF = "compute_chunk_atom.html">Compute chunk/atom</A> command 
+<H5><A HREF = "compute_chunk_atom.html">Compute chunk/atom</A> command: 
 </H5>
 <P>This compute can assign atoms to chunks of various styles.  Only atoms
 in the specified group and optional specified region are assigned to a
@@ -2213,7 +2213,7 @@ do this.  You can also define a <A HREF = "variable.html">per-atom variable</A>
 the input script that uses a formula to generate a chunk ID for each
 atom.
 </P>
-<H5><A HREF = "fix_ave_chunk_atom.html">Fix ave/chunk</A> command 
+<H5><A HREF = "fix_ave_chunk_atom.html">Fix ave/chunk</A> command: 
 </H5>
 <P>This fix takes the ID of a <A HREF = "compute_chunk_atom.html">compute
 chunk/atom</A> command as input.  For each chunk,
@@ -2230,7 +2230,7 @@ values to be time-averaged in various ways, and output to a file.  The
 fix produces a global array as output with one row of values per
 chunk.
 </P>
-<H5>Compute */chunk commands 
+<H5>Compute */chunk commands: 
 </H5>
 <P>Currently the following computes operate on chunks of atoms to produce
 per-chunk values.
@@ -2279,42 +2279,40 @@ largest cluster or fastest diffusing molecule.
 <P>Here are eaxmples using chunk commands to calculate various
 properties:
 </P>
-<P>(1) Mimic the deprecated fix ave/spatial command, to average atom
-velocity in each spatial bin:
+<P>(1) Average velocity in each of 1000 2d spatial bins:
 </P>
-<P>Old command:
-</P>
-<P>fix ave/spatial
-</P>
-<P>New commands:
-</P>
-<P>compute chunk/atom
-fix ave/chunk
-</P>
-<P>(2) Mimincing the deprecated compute msd/molecule command
-to compute the mean-squared displacement of each molecule:
-</P>
-<P>Old commands:
-</P>
-<P>compute molecule/msd
-fix ave/time file msd.molecule
-</P>
-<P>New commands:
-</P>
-<P>compute chunk/atom style
-compute molecule/chunk
-fix ave/time file msd.molecule
-</P>
-<P>(3) print or time ave total force per molecule
-   average across molecules (variable special functions)
-</P>
-<P>(4) histogram of cluster sizes (use fix ave/histo)
+<PRE>compute cc1 all chunk/atom bin/2d x 0.0 0.1 y lower 0.01 units reduced
+fix 1 all ave/chunk 100 10 1000 cc1 vx vy file tmp.out 
+</PRE>
+<P>(2) Temperature in each spatial bin, after subtracting a flow
+velocity:
 </P>
-<P>(5) count of # of atoms with each coord #
-  don't need chunking, just fix ave/histo on coord/atom
+<PRE>compute cc1 all chunk/atom bin/2d x 0.0 0.1 y lower 0.1 units reduced
+compute vbias all temp/profile 1 0 0 y 10
+fix 1 all ave/chunk 100 10 1000 cc1 temp bias vbias file tmp.out 
+</PRE>
+<P>(3) Center of mass of each molecule:
 </P>
-<P>(6) ave temperature per bin
+<PRE>compute cc1 all chunk/atom molecule
+compute myChunk all com/chunk cc1
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector 
+</PRE>
+<P>(4) Total force on each molecule and ave/max across all molecules:
+</P>
+<PRE>compute cc1 all chunk/atom molecule
+fix 1 all ave/chunk 1000 1 1000 cc1 fx fy fz file tmp.out
+variable xave equal ave(f_1<B>2</B>)
+variable xmax equal max(f_1<B>2</B>)
+thermo 1000
+thermo_style custom step temp v_xave v_xmax 
+</PRE>
+<P>(5) Histogram of cluster sizes:
 </P>
+<PRE>compute cluster all cluster/atom 1.0
+compute cc1 all chunk/atom c_cluster compress yes
+compute size all property/chunk cc1 count
+fix 1 all ave/histo 100 1 100 0 20 20 c_size mode vector ave running beyond ignore file tmp.histo 
+</PRE>
 <HR>
 
 <HR>
diff --git a/doc/Section_howto.txt b/doc/Section_howto.txt
index 4db7f4da7d..a6bfc513e6 100644
--- a/doc/Section_howto.txt
+++ b/doc/Section_howto.txt
@@ -2159,7 +2159,7 @@ Here, each of the 3 kinds of chunk-related commands is briefly
 overviewed.  Then some examples are given of how to compute different
 properties with chunk commands.
 
-"Compute chunk/atom"_compute_chunk_atom.html command :h5
+"Compute chunk/atom"_compute_chunk_atom.html command: :h5
 
 This compute can assign atoms to chunks of various styles.  Only atoms
 in the specified group and optional specified region are assigned to a
@@ -2198,7 +2198,7 @@ do this.  You can also define a "per-atom variable"_variable.html in
 the input script that uses a formula to generate a chunk ID for each
 atom.
 
-"Fix ave/chunk"_fix_ave_chunk_atom.html command :h5
+"Fix ave/chunk"_fix_ave_chunk_atom.html command: :h5
 
 This fix takes the ID of a "compute
 chunk/atom"_compute_chunk_atom.html command as input.  For each chunk,
@@ -2215,7 +2215,7 @@ values to be time-averaged in various ways, and output to a file.  The
 fix produces a global array as output with one row of values per
 chunk.
 
-Compute */chunk commands :h5
+Compute */chunk commands: :h5
 
 Currently the following computes operate on chunks of atoms to produce
 per-chunk values.
@@ -2264,41 +2264,39 @@ Example calculations with chunks :h5
 Here are eaxmples using chunk commands to calculate various
 properties:
 
-(1) Mimic the deprecated fix ave/spatial command, to average atom
-velocity in each spatial bin:
+(1) Average velocity in each of 1000 2d spatial bins:
 
-Old command:
+compute cc1 all chunk/atom bin/2d x 0.0 0.1 y lower 0.01 units reduced
+fix 1 all ave/chunk 100 10 1000 cc1 vx vy file tmp.out :pre
 
-fix ave/spatial
+(2) Temperature in each spatial bin, after subtracting a flow
+velocity:
 
-New commands:
+compute cc1 all chunk/atom bin/2d x 0.0 0.1 y lower 0.1 units reduced
+compute vbias all temp/profile 1 0 0 y 10
+fix 1 all ave/chunk 100 10 1000 cc1 temp bias vbias file tmp.out :pre
 
-compute chunk/atom
-fix ave/chunk
+(3) Center of mass of each molecule:
 
-(2) Mimincing the deprecated compute msd/molecule command
-to compute the mean-squared displacement of each molecule:
+compute cc1 all chunk/atom molecule
+compute myChunk all com/chunk cc1
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector :pre
 
-Old commands:
+(4) Total force on each molecule and ave/max across all molecules:
 
-compute molecule/msd
-fix ave/time file msd.molecule
+compute cc1 all chunk/atom molecule
+fix 1 all ave/chunk 1000 1 1000 cc1 fx fy fz file tmp.out
+variable xave equal ave(f_1[2])
+variable xmax equal max(f_1[2])
+thermo 1000
+thermo_style custom step temp v_xave v_xmax :pre
 
-New commands:
+(5) Histogram of cluster sizes:
 
-compute chunk/atom style
-compute molecule/chunk
-fix ave/time file msd.molecule
-
-(3) print or time ave total force per molecule
-   average across molecules (variable special functions)
-
-(4) histogram of cluster sizes (use fix ave/histo)
-
-(5) count of # of atoms with each coord #
-  don't need chunking, just fix ave/histo on coord/atom
-
-(6) ave temperature per bin
+compute cluster all cluster/atom 1.0
+compute cc1 all chunk/atom c_cluster compress yes
+compute size all property/chunk cc1 count
+fix 1 all ave/histo 100 1 100 0 20 20 c_size mode vector ave running beyond ignore file tmp.histo :pre
 
 :line
 :line
diff --git a/doc/compute_com_chunk.html b/doc/compute_com_chunk.html
index 86f7880b48..a2ad970b71 100644
--- a/doc/compute_com_chunk.html
+++ b/doc/compute_com_chunk.html
@@ -63,7 +63,7 @@ image</A> command.
 calculation to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A>
 command, for example:
 </P>
-<PRE>compute cc1 chunk/atom molecule
+<PRE>compute cc1 all chunk/atom molecule
 compute myChunk all com/chunk cc1
 fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector 
 </PRE>
diff --git a/doc/compute_com_chunk.txt b/doc/compute_com_chunk.txt
index 1e9191996c..10e23b559e 100644
--- a/doc/compute_com_chunk.txt
+++ b/doc/compute_com_chunk.txt
@@ -60,7 +60,7 @@ The simplest way to output the results of the compute com/chunk
 calculation to a file is to use the "fix ave/time"_fix_ave_time.html
 command, for example:
 
-compute cc1 chunk/atom molecule
+compute cc1 all chunk/atom molecule
 compute myChunk all com/chunk cc1
 fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector :pre
 
diff --git a/doc/compute_gyration_chunk.html b/doc/compute_gyration_chunk.html
index cf65951ffb..61f391f8ff 100644
--- a/doc/compute_gyration_chunk.html
+++ b/doc/compute_gyration_chunk.html
@@ -90,7 +90,7 @@ image</A> command.
 calculation to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A>
 command, for example:
 </P>
-<PRE>compute cc1 chunk/atom molecule
+<PRE>compute cc1 all chunk/atom molecule
 compute myChunk all gyration/chunk cc1
 fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector 
 </PRE>
diff --git a/doc/compute_gyration_chunk.txt b/doc/compute_gyration_chunk.txt
index f6b3ff8979..14b40353d6 100644
--- a/doc/compute_gyration_chunk.txt
+++ b/doc/compute_gyration_chunk.txt
@@ -81,7 +81,7 @@ The simplest way to output the results of the compute gyration/chunk
 calculation to a file is to use the "fix ave/time"_fix_ave_time.html
 command, for example:
 
-compute cc1 chunk/atom molecule
+compute cc1 all chunk/atom molecule
 compute myChunk all gyration/chunk cc1
 fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector :pre
 
diff --git a/doc/compute_inertia_chunk.html b/doc/compute_inertia_chunk.html
index 5803968105..3dfb2e5e69 100644
--- a/doc/compute_inertia_chunk.html
+++ b/doc/compute_inertia_chunk.html
@@ -64,7 +64,7 @@ image</A> command.
 calculation to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A>
 command, for example:
 </P>
-<PRE>compute cc1 chunk/atom molecule
+<PRE>compute cc1 all chunk/atom molecule
 compute myChunk all inertia/chunk cc1
 fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector 
 </PRE>
diff --git a/doc/compute_inertia_chunk.txt b/doc/compute_inertia_chunk.txt
index f268ff3d75..5d482a5333 100644
--- a/doc/compute_inertia_chunk.txt
+++ b/doc/compute_inertia_chunk.txt
@@ -61,7 +61,7 @@ The simplest way to output the results of the compute inertia/chunk
 calculation to a file is to use the "fix ave/time"_fix_ave_time.html
 command, for example:
 
-compute cc1 chunk/atom molecule
+compute cc1 all chunk/atom molecule
 compute myChunk all inertia/chunk cc1
 fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector :pre
 
diff --git a/doc/compute_msd_chunk.html b/doc/compute_msd_chunk.html
index 7338a41626..f0a5016b03 100644
--- a/doc/compute_msd_chunk.html
+++ b/doc/compute_msd_chunk.html
@@ -97,7 +97,7 @@ file</A>.
 calculation to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A>
 command, for example:
 </P>
-<PRE>compute cc1 chunk/atom molecule
+<PRE>compute cc1 all chunk/atom molecule
 compute myChunk all com/msd cc1
 fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector 
 </PRE>
diff --git a/doc/compute_msd_chunk.txt b/doc/compute_msd_chunk.txt
index 19cc2bddc6..45427ee7a2 100644
--- a/doc/compute_msd_chunk.txt
+++ b/doc/compute_msd_chunk.txt
@@ -94,7 +94,7 @@ The simplest way to output the results of the compute com/msd
 calculation to a file is to use the "fix ave/time"_fix_ave_time.html
 command, for example:
 
-compute cc1 chunk/atom molecule
+compute cc1 all chunk/atom molecule
 compute myChunk all com/msd cc1
 fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector :pre
 
diff --git a/doc/compute_property_chunk.html b/doc/compute_property_chunk.html
index aac4407a87..cf4cc03019 100644
--- a/doc/compute_property_chunk.html
+++ b/doc/compute_property_chunk.html
@@ -92,7 +92,7 @@ will be in unitless reduced units (0-1).
 calculation to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A>
 command, for example:
 </P>
-<PRE>compute cc1 chunk/atom molecule
+<PRE>compute cc1 all chunk/atom molecule
 compute myChunk1 all property/chunk cc1
 compute myChunk2 all com/chunk cc1
 fix 1 all ave/time 100 1 100 c_myChunk1 c_myChunk2 file tmp.out mode vector 
diff --git a/doc/compute_property_chunk.txt b/doc/compute_property_chunk.txt
index 8ec160e9df..4fb14ba4d3 100644
--- a/doc/compute_property_chunk.txt
+++ b/doc/compute_property_chunk.txt
@@ -85,7 +85,7 @@ The simplest way to output the results of the compute property/chunk
 calculation to a file is to use the "fix ave/time"_fix_ave_time.html
 command, for example:
 
-compute cc1 chunk/atom molecule
+compute cc1 all chunk/atom molecule
 compute myChunk1 all property/chunk cc1
 compute myChunk2 all com/chunk cc1
 fix 1 all ave/time 100 1 100 c_myChunk1 c_myChunk2 file tmp.out mode vector :pre
diff --git a/doc/compute_temp_chunk.html b/doc/compute_temp_chunk.html
index 26f227e880..a242277cb9 100644
--- a/doc/compute_temp_chunk.html
+++ b/doc/compute_temp_chunk.html
@@ -114,7 +114,7 @@ non-zero chunk IDs.
 calculation to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A>
 command, for example:
 </P>
-<PRE>compute cc1 chunk/atom molecule
+<PRE>compute cc1 all chunk/atom molecule
 compute myChunk all temp/chunk cc1
 fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector 
 </PRE>
diff --git a/doc/compute_temp_chunk.txt b/doc/compute_temp_chunk.txt
index 83ed0e41d5..cfb9e96933 100644
--- a/doc/compute_temp_chunk.txt
+++ b/doc/compute_temp_chunk.txt
@@ -104,7 +104,7 @@ The simplest way to output the results of the compute temp/chunk
 calculation to a file is to use the "fix ave/time"_fix_ave_time.html
 command, for example:
 
-compute cc1 chunk/atom molecule
+compute cc1 all chunk/atom molecule
 compute myChunk all temp/chunk cc1
 fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector :pre
 
diff --git a/doc/compute_torque_chunk.html b/doc/compute_torque_chunk.html
index 133d4ac03a..495cad9526 100644
--- a/doc/compute_torque_chunk.html
+++ b/doc/compute_torque_chunk.html
@@ -64,7 +64,7 @@ image</A> command.
 calculation to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A>
 command, for example:
 </P>
-<PRE>compute cc1 chunk/atom molecule
+<PRE>compute cc1 all chunk/atom molecule
 compute myChunk all torque/chunk cc1
 fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector 
 </PRE>
diff --git a/doc/compute_torque_chunk.txt b/doc/compute_torque_chunk.txt
index df62deaf5c..ddd6914e06 100644
--- a/doc/compute_torque_chunk.txt
+++ b/doc/compute_torque_chunk.txt
@@ -61,7 +61,7 @@ The simplest way to output the results of the compute torque/chunk
 calculation to a file is to use the "fix ave/time"_fix_ave_time.html
 command, for example:
 
-compute cc1 chunk/atom molecule
+compute cc1 all chunk/atom molecule
 compute myChunk all torque/chunk cc1
 fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector :pre
 
diff --git a/doc/compute_vcm_chunk.html b/doc/compute_vcm_chunk.html
index ef17b94ddd..8c23af9a58 100644
--- a/doc/compute_vcm_chunk.html
+++ b/doc/compute_vcm_chunk.html
@@ -55,7 +55,7 @@ non-zero chunk IDs.
 calculation to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A>
 command, for example:
 </P>
-<PRE>compute cc1 chunk/atom molecule
+<PRE>compute cc1 all chunk/atom molecule
 compute myChunk all vcm/chunk cc1
 fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector 
 </PRE>
diff --git a/doc/compute_vcm_chunk.txt b/doc/compute_vcm_chunk.txt
index 5e7bbc0891..c507927c5d 100644
--- a/doc/compute_vcm_chunk.txt
+++ b/doc/compute_vcm_chunk.txt
@@ -52,7 +52,7 @@ The simplest way to output the results of the compute vcm/chunk
 calculation to a file is to use the "fix ave/time"_fix_ave_time.html
 command, for example:
 
-compute cc1 chunk/atom molecule
+compute cc1 all chunk/atom molecule
 compute myChunk all vcm/chunk cc1
 fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector :pre
 
diff --git a/doc/fix_ave_chunk.html b/doc/fix_ave_chunk.html
index ee10e43d5c..6d9d15da7b 100644
--- a/doc/fix_ave_chunk.html
+++ b/doc/fix_ave_chunk.html
@@ -72,7 +72,7 @@
 </UL>
 <P><B>Examples:</B>
 </P>
-<PRE>fix 1 all ave/chunk 10000 1 10000 binchunk c_myCentro ttle1 "My output values"
+<PRE>fix 1 all ave/chunk 10000 1 10000 binchunk c_myCentro title1 "My output values"
 fix 1 flow ave/chunk 100 10 1000 molchunk vx vz norm sample file vel.profile
 fix 1 flow ave/chunk 100 5 1000 binchunk density/mass ave running
 fix 1 flow ave/chunk 100 5 1000 binchunk density/mass ave running 
@@ -95,11 +95,11 @@ fix 1 flow ave/chunk 100 10 1000 cc1 vx vz norm sample file vel.profile
 <P><B>Description:</B>
 </P>
 <P>Use one or more per-atom vectors as inputs every few timesteps, sum
-their values for multiple chunks of atoms, and average the values for
-each chunk over longer timescales.  The resulting chunk averages can
-be used by other <A HREF = "Section_howto.html#howto_15">output commands</A> such as
-<A HREF = "thermo_style.html">thermo_style custom</A>, and can also be written to a
-file.
+the values over the atoms in each chunk at each timestep, then average
+the per-chunk values over longer timescales.  The resulting chunk
+averages can be used by other <A HREF = "Section_howto.html#howto_15">output
+commands</A> such as <A HREF = "thermo_style.html">thermo_style
+custom</A>, and can also be written to a file.
 </P>
 <P>In LAMMPS, chunks are collections of atoms defined by a <A HREF = "compute_chunk_atom.html">compute
 chunk/atom</A> command, which assigns each atom
@@ -195,15 +195,14 @@ property/atom</A> command and then specifying
 an input value from that compute.
 </P>
 <P>The <I>density/number</I> value means the number density is computed for
-each chunk, i.e. a weighting of 1 for each atom.  The <I>density/mass</I>
-value means the mass density is computed for each , i.e. each atom is
-weighted by its mass.  The resulting density is normalized by the
-volume of the chunk so that units of number/volume or density are
-output.  See the <A HREF = "units.html">units</A> command doc page for the
-definition of density for each choice of units, e.g. gram/cm^3.  If
-the chunks defined by the <A HREF = "compute_chunk_atom.html">compute chunk/atom</A>
-command are spatial bins, the volume is the bin volume.  Otherwise it
-is the volume of the entire simulation box.
+each chunk, i.e. number/volume.  The <I>density/mass</I> value means the
+mass density is computed for each chunk, i.e. total-mass/volume.  The
+output values are in units of 1/volume or density (mass/volume).  See
+the <A HREF = "units.html">units</A> command doc page for the definition of density
+for each choice of units, e.g. gram/cm^3.  If the chunks defined by
+the <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command are spatial
+bins, the volume is the bin volume.  Otherwise it is the volume of the
+entire simulation box.
 </P>
 <P>The <I>temp</I> value means the temperature is computed for each chunk, by
 the formula KE = DOF/2 k T, where KE = total kinetic energy of the
diff --git a/doc/fix_ave_chunk.txt b/doc/fix_ave_chunk.txt
index cf57948b36..bc845a0270 100644
--- a/doc/fix_ave_chunk.txt
+++ b/doc/fix_ave_chunk.txt
@@ -58,7 +58,7 @@ keyword = {norm} or {ave} or {bias} or {adof} or {cdof} or {file} or {overwrite}
 
 [Examples:]
 
-fix 1 all ave/chunk 10000 1 10000 binchunk c_myCentro ttle1 "My output values"
+fix 1 all ave/chunk 10000 1 10000 binchunk c_myCentro title1 "My output values"
 fix 1 flow ave/chunk 100 10 1000 molchunk vx vz norm sample file vel.profile
 fix 1 flow ave/chunk 100 5 1000 binchunk density/mass ave running
 fix 1 flow ave/chunk 100 5 1000 binchunk density/mass ave running :pre
@@ -81,11 +81,11 @@ fix 1 flow ave/chunk 100 10 1000 cc1 vx vz norm sample file vel.profile :pre
 [Description:]
 
 Use one or more per-atom vectors as inputs every few timesteps, sum
-their values for multiple chunks of atoms, and average the values for
-each chunk over longer timescales.  The resulting chunk averages can
-be used by other "output commands"_Section_howto.html#howto_15 such as
-"thermo_style custom"_thermo_style.html, and can also be written to a
-file.
+the values over the atoms in each chunk at each timestep, then average
+the per-chunk values over longer timescales.  The resulting chunk
+averages can be used by other "output
+commands"_Section_howto.html#howto_15 such as "thermo_style
+custom"_thermo_style.html, and can also be written to a file.
 
 In LAMMPS, chunks are collections of atoms defined by a "compute
 chunk/atom"_compute_chunk_atom.html command, which assigns each atom
@@ -181,15 +181,14 @@ property/atom"_compute_property_atom.html command and then specifying
 an input value from that compute.
 
 The {density/number} value means the number density is computed for
-each chunk, i.e. a weighting of 1 for each atom.  The {density/mass}
-value means the mass density is computed for each , i.e. each atom is
-weighted by its mass.  The resulting density is normalized by the
-volume of the chunk so that units of number/volume or density are
-output.  See the "units"_units.html command doc page for the
-definition of density for each choice of units, e.g. gram/cm^3.  If
-the chunks defined by the "compute chunk/atom"_compute_chunk_atom.html
-command are spatial bins, the volume is the bin volume.  Otherwise it
-is the volume of the entire simulation box.
+each chunk, i.e. number/volume.  The {density/mass} value means the
+mass density is computed for each chunk, i.e. total-mass/volume.  The
+output values are in units of 1/volume or density (mass/volume).  See
+the "units"_units.html command doc page for the definition of density
+for each choice of units, e.g. gram/cm^3.  If the chunks defined by
+the "compute chunk/atom"_compute_chunk_atom.html command are spatial
+bins, the volume is the bin volume.  Otherwise it is the volume of the
+entire simulation box.
 
 The {temp} value means the temperature is computed for each chunk, by
 the formula KE = DOF/2 k T, where KE = total kinetic energy of the
-- 
GitLab


From d4b9e68d1b309853b094678dcf46d22073c39483 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 13 Feb 2015 20:31:37 +0000
Subject: [PATCH 232/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13107
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_howto.html | 4 ++--
 doc/Section_howto.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Section_howto.html b/doc/Section_howto.html
index 9234b922f7..4487f0113c 100644
--- a/doc/Section_howto.html
+++ b/doc/Section_howto.html
@@ -2172,7 +2172,7 @@ commands, to calculate various properties of a system:
 overviewed.  Then some examples are given of how to compute different
 properties with chunk commands.
 </P>
-<H5><A HREF = "compute_chunk_atom.html">Compute chunk/atom</A> command: 
+<H5>Compute chunk/atom command: 
 </H5>
 <P>This compute can assign atoms to chunks of various styles.  Only atoms
 in the specified group and optional specified region are assigned to a
@@ -2213,7 +2213,7 @@ do this.  You can also define a <A HREF = "variable.html">per-atom variable</A>
 the input script that uses a formula to generate a chunk ID for each
 atom.
 </P>
-<H5><A HREF = "fix_ave_chunk_atom.html">Fix ave/chunk</A> command: 
+<H5>Fix ave/chunk command: 
 </H5>
 <P>This fix takes the ID of a <A HREF = "compute_chunk_atom.html">compute
 chunk/atom</A> command as input.  For each chunk,
diff --git a/doc/Section_howto.txt b/doc/Section_howto.txt
index a6bfc513e6..3fcec12fa5 100644
--- a/doc/Section_howto.txt
+++ b/doc/Section_howto.txt
@@ -2159,7 +2159,7 @@ Here, each of the 3 kinds of chunk-related commands is briefly
 overviewed.  Then some examples are given of how to compute different
 properties with chunk commands.
 
-"Compute chunk/atom"_compute_chunk_atom.html command: :h5
+Compute chunk/atom command: :h5
 
 This compute can assign atoms to chunks of various styles.  Only atoms
 in the specified group and optional specified region are assigned to a
@@ -2198,7 +2198,7 @@ do this.  You can also define a "per-atom variable"_variable.html in
 the input script that uses a formula to generate a chunk ID for each
 atom.
 
-"Fix ave/chunk"_fix_ave_chunk_atom.html command: :h5
+Fix ave/chunk command: :h5
 
 This fix takes the ID of a "compute
 chunk/atom"_compute_chunk_atom.html command as input.  For each chunk,
-- 
GitLab


From 49aeb04d53a60c0d73ced56d88f1f069fa18f40d Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 13 Feb 2015 20:31:44 +0000
Subject: [PATCH 233/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13108
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index ac54cdc01b..2b351330e1 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "10 Feb 2015"
+#define LAMMPS_VERSION "13 Feb 2015"
-- 
GitLab


From 195cbef33a0e6caeff5e82ad7f040bfea0a42634 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 13 Feb 2015 20:31:47 +0000
Subject: [PATCH 234/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13109
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index 78d2934e2d..35b57256a2 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="10 Feb 2015 version">
+<META NAME="docnumber" CONTENT="13 Feb 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>10 Feb 2015 version 
+<CENTER><H4>13 Feb 2015 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index de681d0397..d9de5057bc 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="10 Feb 2015 version">
+<META NAME="docnumber" CONTENT="13 Feb 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-10 Feb 2015 version :c,h4
+13 Feb 2015 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From 0b86f845888b66b8df9e9a39e2eeb653125eb3cd Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 13 Feb 2015 21:01:20 +0000
Subject: [PATCH 235/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13111
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/fix_langevin.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index 748ac957db..5a0103a8a8 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -681,7 +681,7 @@ void FixLangevin::omega_thermostat()
   double inertiaone;
   
   for (int i = 0; i < nlocal; i++) {
-    if (mask[i] & groupbit) {
+    if ((mask[i] & groupbit) && (radius[i] > 0.0)) {
       inertiaone = SINERTIA*radius[i]*radius[i]*rmass[i];
       if (tstyle == ATOM) tsqrt = sqrt(tforce[i]);
       gamma1 = -tendivthree*inertiaone / t_period / ftm2v;
-- 
GitLab


From 9312336d24c51ee75f6bae18c248e5097131824a Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 13 Feb 2015 22:15:04 +0000
Subject: [PATCH 236/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13112
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/KSPACE/pppm_disp.cpp | 11 +++++++++++
 src/KSPACE/pppm_disp.h   |  4 ++++
 src/kspace.cpp           |  9 ++++++++-
 src/kspace.h             |  1 +
 4 files changed, 24 insertions(+), 1 deletion(-)

diff --git a/src/KSPACE/pppm_disp.cpp b/src/KSPACE/pppm_disp.cpp
index d2dbe52f0c..7f7d9100e3 100755
--- a/src/KSPACE/pppm_disp.cpp
+++ b/src/KSPACE/pppm_disp.cpp
@@ -287,6 +287,17 @@ void PPPMDisp::init()
     error->warning(FLERR, str);
   }
 
+  // show error message if pppm/disp is not used correctly
+
+  if (function[1] || function[2] || function[3]) {
+    if (!gridflag_6 && !gewaldflag_6 && accuracy_real_6 < 0
+        && accuracy_kspace_6 < 0 && !auto_disp_flag) {
+      error->all(FLERR, "PPPMDisp used but no parameters set, "
+              "for further information please see the pppm/disp "
+              "documentation");
+    }
+  }
+
   // compute qsum & qsqsum, if function[0] is set, warn if not charge-neutral
 
   scale = 1.0;
diff --git a/src/KSPACE/pppm_disp.h b/src/KSPACE/pppm_disp.h
index 5b9e3ecf52..4b94060ca8 100755
--- a/src/KSPACE/pppm_disp.h
+++ b/src/KSPACE/pppm_disp.h
@@ -493,6 +493,10 @@ E: Epsilon or sigma reference not set by pair style in PPPMDisp
 
 Self-explanatory.
 
+E: PPPMDisp used but no parameters set, for further information please see the pppm/disp documentation
+
+An efficient and accurate usage of the pppm/disp requires settings via the kspace_modify command. Please see the pppm/disp documentation for further instructions.
+
 E: KSpace accuracy too large to estimate G vector
 
 Reduce the accuracy request or specify gwald explicitly
diff --git a/src/kspace.cpp b/src/kspace.cpp
index 4202b18f94..69b997b8fb 100644
--- a/src/kspace.cpp
+++ b/src/kspace.cpp
@@ -61,7 +61,8 @@ KSpace::KSpace(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   order_6 = 5;
   gridflag_6 = 0;
   gewaldflag_6 = 0;
-    
+  auto_disp_flag = 0;
+
   slabflag = 0;
   differentiation_flag = 0;
   slab_volfactor = 1;
@@ -556,6 +557,12 @@ void KSpace::modify_params(int narg, char **arg)
       else if (strcmp(arg[iarg+1],"no") == 0) scalar_pressure_flag = 0;
       else error->all(FLERR,"Illegal kspace_modify command");
       iarg += 2;
+    } else if (strcmp(arg[iarg],"disp/auto") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
+      if (strcmp(arg[iarg+1],"yes") == 0) auto_disp_flag = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) auto_disp_flag = 0;
+      else error->all(FLERR,"Illegal kspace_modify command");
+      iarg += 2;
     } else error->all(FLERR,"Illegal kspace_modify command");
   }
 }
diff --git a/src/kspace.h b/src/kspace.h
index 32dd474cc6..b51a865c85 100644
--- a/src/kspace.h
+++ b/src/kspace.h
@@ -66,6 +66,7 @@ class KSpace : protected Pointers {
                                     // dispersion solver (force units)
   double accuracy_kspace_6;         // reciprocal space accuracy for 
                                     // dispersion solver (force units)
+  int auto_disp_flag;		    // use automatic paramter generation for pppm/disp
   double two_charge_force;          // force in user units of two point
                                     // charges separated by 1 Angstrom
 
-- 
GitLab


From 20032cd0a7f72eafbcc05123f95d4ad9d0fe8fa1 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 13 Feb 2015 22:15:20 +0000
Subject: [PATCH 237/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13113
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html         |   4 ++
 doc/Manual.txt          |   4 +-
 doc/Section_errors.html |   4 ++
 doc/Section_errors.txt  |   4 ++
 doc/Section_howto.html  | 103 +++++++++++++++++++++++++++++++++++++++-
 doc/Section_howto.txt   | 103 +++++++++++++++++++++++++++++++++++++++-
 doc/kspace_modify.html  |  22 ++++++---
 doc/kspace_modify.txt   |  19 ++++++--
 doc/kspace_style.html   |  10 ++--
 doc/kspace_style.txt    |  10 ++--
 10 files changed, 262 insertions(+), 21 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index 35b57256a2..70cd7af176 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -200,6 +200,10 @@ it gives quick access to documentation for all LAMMPS commands.
   6.21 <A HREF = "Section_howto.html#howto_21">Calculating viscosity</A> 
 <BR>
   6.22 <A HREF = "howto_22">Calculating a diffusion coefficient</A> 
+<BR>
+  6.23 <A HREF = "howto_23">Using chunks to calculate system properties</A> 
+<BR>
+  6.24 <A HREF = "howto_24">Setting parameters for pppm/disp</A> 
 <BR></UL>
 <LI><A HREF = "Section_example.html">Example problems</A> 
 
diff --git a/doc/Manual.txt b/doc/Manual.txt
index d9de5057bc..2292a80148 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -136,7 +136,9 @@ it gives quick access to documentation for all LAMMPS commands.
   6.19 "Library interface to LAMMPS"_howto_19 :b
   6.20 "Calculating thermal conductivity"_howto_20 :b
   6.21 "Calculating viscosity"_howto_21 :b
-  6.22 "Calculating a diffusion coefficient"_howto_22 :ule,b
+  6.22 "Calculating a diffusion coefficient"_howto_22 :b
+  6.23 "Using chunks to calculate system properties"_howto_23 :b
+  6.24 "Setting parameters for pppm/disp"_howto_24 :ule,b
 "Example problems"_Section_example.html :l
 "Performance & scalability"_Section_perf.html :l
 "Additional tools"_Section_tools.html :l
diff --git a/doc/Section_errors.html b/doc/Section_errors.html
index d30dfd35d2..f5976fba97 100644
--- a/doc/Section_errors.html
+++ b/doc/Section_errors.html
@@ -6759,6 +6759,10 @@ requested accuracy.
 
 <DD>This is a limitation of the PPPM implementation in LAMMPS. 
 
+<DT><I>PPPMDisp used but no parameters set, for further information please see the pppm/disp documentation</I> 
+
+<DD>An efficient and accurate usage of the pppm/disp requires settings via the kspace_modify command. Please see the pppm/disp documentation for further instructions. 
+
 <DT><I>PRD command before simulation box is defined</I> 
 
 <DD>The prd command cannot be used before a read_data,
diff --git a/doc/Section_errors.txt b/doc/Section_errors.txt
index 91878bc777..c75538e530 100644
--- a/doc/Section_errors.txt
+++ b/doc/Section_errors.txt
@@ -6755,6 +6755,10 @@ requested accuracy. :dd
 
 This is a limitation of the PPPM implementation in LAMMPS. :dd
 
+{PPPMDisp used but no parameters set, for further information please see the pppm/disp documentation} :dt
+
+An efficient and accurate usage of the pppm/disp requires settings via the kspace_modify command. Please see the pppm/disp documentation for further instructions. :dd
+
 {PRD command before simulation box is defined} :dt
 
 The prd command cannot be used before a read_data,
diff --git a/doc/Section_howto.html b/doc/Section_howto.html
index 4487f0113c..0ffb3e6fc7 100644
--- a/doc/Section_howto.html
+++ b/doc/Section_howto.html
@@ -35,7 +35,8 @@
 6.20 <A HREF = "#howto_20">Calculating thermal conductivity</A><BR>
 6.21 <A HREF = "#howto_21">Calculating viscosity</A><BR>
 6.22 <A HREF = "#howto_22">Calculating a diffusion coefficient</A><BR>
-6.23 <A HREF = "#howto_23">Using chunks to calculate system properties</A> <BR>
+6.23 <A HREF = "#howto_23">Using chunks to calculate system properties</A><BR>
+6.24 <A HREF = "#howto_24">Setting parameters for the pppm/disp</A> <BR>
 
 <P>The example input scripts included in the LAMMPS distribution and
 highlighted in <A HREF = "Section_example.html">Section_example</A> also show how to
@@ -2315,6 +2316,106 @@ fix 1 all ave/histo 100 1 100 0 20 20 c_size mode vector ave running beyond igno
 </PRE>
 <HR>
 
+<A NAME = "howto_24"></A><H4>6.24 Setting parameters for pppm/disp 
+</H4>
+<P>The PPPM method computes interactions by splitting the pair potential
+into two parts, one of which is computed in a normal pairwise fashion,
+the so-called real-space part, and one of which is computed using the
+Fourier transform, the so called reciprocal-space or kspace part.
+For both parts, the potential is not computed exactly but is approximated.
+Thus, there is an error in both parts of the computation, the real-space
+and the kspace error. The just mentioned facts are true both for the
+PPPM for Coulomb as well as dispersion interactions. The deciding
+difference - and also the reason why the parameters for pppm/disp
+have to be selected with more care - is the impact of the errors on
+the results: The kspace error of the PPPM for Coulomb and dispersion
+interaction and the real-space error of the PPPM for Coulomb interaction
+have the character of noise. In contrast, the real-space error of the
+PPPM for dispersion has a clear physical interpretation: the underprediction
+of cohesion. As a consequence, the real-space error has a much stronger
+effect than the kspace error on simulation results for pppm/disp.
+Parameters must thus be chosen in a way that this error is much smaller
+than the kspace error.
+</P>
+<P>When using pppm/disp and not making any specifications on the
+PPPM parameters via the kspace modify command, parameters will be
+tuned such that the real-space error and the kspace error are equal.
+This will result in simulations that are either inaccurate or slow,
+both of which is not desirable. For selecting parameters for the
+pppm/disp that provide fast and accurate simulations, there are two
+approaches, which both have their up- and downsides.
+</P>
+<P>The first approach is to set desired real-space an kspace accuracies
+via the <I>kspace_modify force/disp/real</I> and
+<I>kspace_modify force/disp/kspace</I> commands. Note that the accuracies
+have to be specified in force units and are thus dependend on the chosen
+unit settings. For real units, 0.0001 and 0.002 seem to provide reasonable
+accurate and efficient computations for the real-space and kspace accuracies.
+0.002 and 0.05 work well for most systems using lj units. PPPM parameters will
+be generated based on the desired accuracies. The upside of
+this approach is that it usually provides
+a good set of parameters and will work for both the <I>kspace_modify diff ad</I>
+and <I>kspace_modify diff ik</I> options.
+The downside of the method is that setting
+the PPPM parameters will take some time during the initialization of
+the simulation.
+</P>
+<P>The second approach is to set the parameters for the pppm/disp explicitly
+using the <I>kspace_modify mesh/disp</I>, <I>kspace_modify order/disp</I>,
+and <I>kspace_modify gewald/disp</I> commands. This approach requires a
+more experienced user who understands well the impact of the choice of parameters
+on the simulation accuracy and performance. This approach provides a
+fast initialization of the simulation. However, it is sensitive to errors:
+A combination of parameters that will perform well for one system might result
+in far-from-optimal conditions for other simulations. For example, parametes
+that provide accurate and fast computations for all-atomistic force fields
+can provide insufficient accuracy or united-atomistic force fields (which is
+related to that the latter typically have larger dispersion coefficients).
+</P>
+<P>To avoid inaccurate or inefficient simulations, the pppm/disp stops
+simulations with an error message if no action is taken to control the
+PPPM parameters. If the automatic parameter generation is desired and
+real-space and kspace accuracies are desired to be equal, this error
+message can be suppressed using the <I>kspace_modify disp/auto yes</I>
+command.
+</P>
+<P>A reasonable approach that combines the upsides of both methods
+is to make the first run using the <I>kspace_modify force/disp/real</I>
+and <I>kspace_modify force/disp/kspace</I> commands, write down the PPPM parameters
+from the outut, and specify these parameters using the second approach
+in subsequent runs (which have the same composition, force field, and
+approximately the same volume).
+</P>
+<P>Concerning the performance of the pppm/disp there are two more
+things to consider. The first is that when using the pppm/disp, the
+cutoff parameter does no longer affect the accuracy of the simulation
+(subject to that gewald/disp is adjusted when changing the cutoff).
+The performance can thus be increased by examining different values
+for the cutoff parameter. A lower bound for the cutoff is only set
+by the truncation error of the repulsive term of pair potentials.
+</P>
+<P>The second is that the mixing rule of the pair style has an impact on
+the computation time when using the pppm/disp. Fastest computations are
+achieved when using the geometric mixing rule. Using the arithmetic
+mixing rule substantially increases the computational cost.
+The computational overhead can be reduced using the
+<I>kspace_modify mix/disp geom</I> and <I>kspace_modify splittol</I>
+commands. The first command simply enforces geometric mixing of the
+dispersion coeffiecients in kspace computations.
+This introduces some error in the computations but will also significantly
+speed-up the simulations. The second keyword sets the accuracy with
+which the dispersion coefficients are approximated using a matrix factorization approach.
+This may result in better accuracy then using the first command, but will
+usually also not provide an equally good increase of efficiency.
+</P>
+<P>Finally, pppm/disp can also be used when no mixing rules apply.
+This can be achieved using the <I>kspace_modify mix/disp none</I> command.
+Note that the code does not check automatically whether any mixing
+rule is fulfilled. If mixing rules do not apply, the user will have
+to specify this command explicitly.
+</P>
+<HR>
+
 <HR>
 
 <A NAME = "Berendsen"></A>
diff --git a/doc/Section_howto.txt b/doc/Section_howto.txt
index 3fcec12fa5..54f7b436ee 100644
--- a/doc/Section_howto.txt
+++ b/doc/Section_howto.txt
@@ -32,7 +32,8 @@ This section describes how to perform common tasks using LAMMPS.
 6.20 "Calculating thermal conductivity"_#howto_20
 6.21 "Calculating viscosity"_#howto_21
 6.22 "Calculating a diffusion coefficient"_#howto_22
-6.23 "Using chunks to calculate system properties"_#howto_23 :all(b)
+6.23 "Using chunks to calculate system properties"_#howto_23
+6.24 "Setting parameters for the pppm/disp"_#howto_24 :all(b)
 
 The example input scripts included in the LAMMPS distribution and
 highlighted in "Section_example"_Section_example.html also show how to
@@ -2298,6 +2299,106 @@ compute cc1 all chunk/atom c_cluster compress yes
 compute size all property/chunk cc1 count
 fix 1 all ave/histo 100 1 100 0 20 20 c_size mode vector ave running beyond ignore file tmp.histo :pre
 
+:line
+
+6.24 Setting parameters for pppm/disp :link(howto_24),h4
+
+The PPPM method computes interactions by splitting the pair potential
+into two parts, one of which is computed in a normal pairwise fashion,
+the so-called real-space part, and one of which is computed using the
+Fourier transform, the so called reciprocal-space or kspace part.
+For both parts, the potential is not computed exactly but is approximated.
+Thus, there is an error in both parts of the computation, the real-space
+and the kspace error. The just mentioned facts are true both for the
+PPPM for Coulomb as well as dispersion interactions. The deciding
+difference - and also the reason why the parameters for pppm/disp
+have to be selected with more care - is the impact of the errors on
+the results: The kspace error of the PPPM for Coulomb and dispersion
+interaction and the real-space error of the PPPM for Coulomb interaction
+have the character of noise. In contrast, the real-space error of the
+PPPM for dispersion has a clear physical interpretation: the underprediction
+of cohesion. As a consequence, the real-space error has a much stronger
+effect than the kspace error on simulation results for pppm/disp.
+Parameters must thus be chosen in a way that this error is much smaller
+than the kspace error.
+
+When using pppm/disp and not making any specifications on the
+PPPM parameters via the kspace modify command, parameters will be
+tuned such that the real-space error and the kspace error are equal.
+This will result in simulations that are either inaccurate or slow,
+both of which is not desirable. For selecting parameters for the
+pppm/disp that provide fast and accurate simulations, there are two
+approaches, which both have their up- and downsides.
+
+The first approach is to set desired real-space an kspace accuracies
+via the {kspace_modify force/disp/real} and
+{kspace_modify force/disp/kspace} commands. Note that the accuracies
+have to be specified in force units and are thus dependend on the chosen
+unit settings. For real units, 0.0001 and 0.002 seem to provide reasonable
+accurate and efficient computations for the real-space and kspace accuracies.
+0.002 and 0.05 work well for most systems using lj units. PPPM parameters will
+be generated based on the desired accuracies. The upside of
+this approach is that it usually provides
+a good set of parameters and will work for both the {kspace_modify diff ad}
+and {kspace_modify diff ik} options.
+The downside of the method is that setting
+the PPPM parameters will take some time during the initialization of
+the simulation.
+
+The second approach is to set the parameters for the pppm/disp explicitly
+using the {kspace_modify mesh/disp}, {kspace_modify order/disp},
+and {kspace_modify gewald/disp} commands. This approach requires a
+more experienced user who understands well the impact of the choice of parameters
+on the simulation accuracy and performance. This approach provides a
+fast initialization of the simulation. However, it is sensitive to errors:
+A combination of parameters that will perform well for one system might result
+in far-from-optimal conditions for other simulations. For example, parametes
+that provide accurate and fast computations for all-atomistic force fields
+can provide insufficient accuracy or united-atomistic force fields (which is
+related to that the latter typically have larger dispersion coefficients).
+
+To avoid inaccurate or inefficient simulations, the pppm/disp stops
+simulations with an error message if no action is taken to control the
+PPPM parameters. If the automatic parameter generation is desired and
+real-space and kspace accuracies are desired to be equal, this error
+message can be suppressed using the {kspace_modify disp/auto yes}
+command.
+
+A reasonable approach that combines the upsides of both methods
+is to make the first run using the {kspace_modify force/disp/real}
+and {kspace_modify force/disp/kspace} commands, write down the PPPM parameters
+from the outut, and specify these parameters using the second approach
+in subsequent runs (which have the same composition, force field, and
+approximately the same volume).
+
+Concerning the performance of the pppm/disp there are two more
+things to consider. The first is that when using the pppm/disp, the
+cutoff parameter does no longer affect the accuracy of the simulation
+(subject to that gewald/disp is adjusted when changing the cutoff).
+The performance can thus be increased by examining different values
+for the cutoff parameter. A lower bound for the cutoff is only set
+by the truncation error of the repulsive term of pair potentials.
+
+The second is that the mixing rule of the pair style has an impact on
+the computation time when using the pppm/disp. Fastest computations are
+achieved when using the geometric mixing rule. Using the arithmetic
+mixing rule substantially increases the computational cost.
+The computational overhead can be reduced using the
+{kspace_modify mix/disp geom} and {kspace_modify splittol}
+commands. The first command simply enforces geometric mixing of the
+dispersion coeffiecients in kspace computations.
+This introduces some error in the computations but will also significantly
+speed-up the simulations. The second keyword sets the accuracy with
+which the dispersion coefficients are approximated using a matrix factorization approach.
+This may result in better accuracy then using the first command, but will
+usually also not provide an equally good increase of efficiency.
+
+Finally, pppm/disp can also be used when no mixing rules apply.
+This can be achieved using the {kspace_modify mix/disp none} command.
+Note that the code does not check automatically whether any mixing
+rule is fulfilled. If mixing rules do not apply, the user will have
+to specify this command explicitly.
+
 :line
 :line
 
diff --git a/doc/kspace_modify.html b/doc/kspace_modify.html
index 2660473532..25693a130d 100644
--- a/doc/kspace_modify.html
+++ b/doc/kspace_modify.html
@@ -17,9 +17,8 @@
 </PRE>
 <UL><LI>one or more keyword/value pairs may be listed 
 
-<LI>keyword = <I>mesh</I> or <I>order</I> or <I>order/disp</I> or <I>mix/disp</I> or <I>overlap</I> or <I>minorder</I> or <I>force</I> or <I>gewald</I> or <I>gewald/disp</I> or <I>slab</I> or (nozforce</I> or <I>compute</I> or <I>cutoff/adjust</I> or <I>fftbench</I> or <I>collective</I> or <I>diff</I> or <I>kmax/ewald</I> or <I>force/disp/real</I> or <I>force/disp/kspace</I> or <I>splittol</I> 
-
-<PRE>  <I>mesh</I> value = x y z
+<PRE>keyword = <I>mesh</I> or <I>order</I> or <I>order/disp</I> or <I>mix/disp</I> or <I>overlap</I> or <I>minorder</I> or <I>force</I> or <I>gewald</I> or <I>gewald/disp</I> or <I>slab</I> or (nozforce</I> or <I>compute</I> or <I>cutoff/adjust</I> or <I>fftbench</I> or <I>collective</I> or <I>diff</I> or <I>kmax/ewald</I> or <I>force/disp/real</I> or <I>force/disp/kspace</I> or <I>splittol</I> or <I>disp/auto</I>:l
+  <I>mesh</I> value = x y z
     x,y,z = grid size in each dimension for long-range Coulombics
   <I>mesh/disp</I> value = x y z
     x,y,z = grid size in each dimension for 1/r^6 dispersion
@@ -51,7 +50,8 @@
   <I>force/disp/real</I> value = accuracy (force units)
   <I>force/disp/kspace</I> value = accuracy (force units)
   <I>splittol</I> value = tol
-    tol = relative size of two eigenvalues (see discussion below) 
+    tol = relative size of two eigenvalues (see discussion below)
+  <I>disp/auto</I> value = yes or no 
 </PRE>
 
 </UL>
@@ -278,10 +278,20 @@ computations of the dispersion part is decreased.
 </P>
 <P>The <I>force/disp/real</I> and <I>force/disp/kspace</I> keywords set the force
 accuracy for the real and space computations for the dispersion part
-of pppm/disp.  as shown in <A HREF = "#Isele-Holder">(Isele-Holder)</A>, optimal
+of pppm/disp. As shown in <A HREF = "#Isele-Holder">(Isele-Holder)</A>, optimal
 performance and accuracy in the results is obtained when these values
 are different.
 </P>
+<P>The <I>disp/auto</I> option controlls whether the pppm/disp is allowed to
+generate PPPM parameters automatically. If set to <I>no</I>, parameters have
+to be specified using the <I>gewald/disp</I>, <I>mesh/disp</I>,
+<I>force/disp/real</I> or <I>force/disp/kspace</I> keywords, or
+the code will stop with an error message. When this option is set to
+<I>yes</I>, the error message will not appear and the simulation will start.
+For a typical application, using the automatic parameter generation will provide
+simulations that are either inaccurate or slow. Using this option is thus not
+recommended. For guidelines on how to obtain good parameters, see the <A HREF = "Section_howto.html#howto_23">How-To</A> discussion.
+</P>
 <P><B>Restrictions:</B> none
 </P>
 <P><B>Related commands:</B>
@@ -295,7 +305,7 @@ are different.
 gewald = gewald/disp = 0.0, slab = 1.0, compute = yes, cutoff/adjust =
 yes (MSM), pressure/scalar = yes (MSM), fftbench = yes (PPPM), diff = ik
 (PPPM), mix/disp = pair, force/disp/real = -1.0, force/disp/kspace = -1.0,
-split = 0, and tol = 1.0e-6.
+split = 0, tol = 1.0e-6, and disp/auto = no.
 </P>
 <HR>
 
diff --git a/doc/kspace_modify.txt b/doc/kspace_modify.txt
index 56c9bf4088..a6d336d94d 100644
--- a/doc/kspace_modify.txt
+++ b/doc/kspace_modify.txt
@@ -13,7 +13,7 @@ kspace_modify command :h3
 kspace_modify keyword value ... :pre
 
 one or more keyword/value pairs may be listed :ulb,l
-keyword = {mesh} or {order} or {order/disp} or {mix/disp} or {overlap} or {minorder} or {force} or {gewald} or {gewald/disp} or {slab} or (nozforce} or {compute} or {cutoff/adjust} or {fftbench} or {collective} or {diff} or {kmax/ewald} or {force/disp/real} or {force/disp/kspace} or {splittol} :l
+keyword = {mesh} or {order} or {order/disp} or {mix/disp} or {overlap} or {minorder} or {force} or {gewald} or {gewald/disp} or {slab} or (nozforce} or {compute} or {cutoff/adjust} or {fftbench} or {collective} or {diff} or {kmax/ewald} or {force/disp/real} or {force/disp/kspace} or {splittol} or {disp/auto}:l
   {mesh} value = x y z
     x,y,z = grid size in each dimension for long-range Coulombics
   {mesh/disp} value = x y z
@@ -46,7 +46,8 @@ keyword = {mesh} or {order} or {order/disp} or {mix/disp} or {overlap} or {minor
   {force/disp/real} value = accuracy (force units)
   {force/disp/kspace} value = accuracy (force units)
   {splittol} value = tol
-    tol = relative size of two eigenvalues (see discussion below) :pre
+    tol = relative size of two eigenvalues (see discussion below)
+  {disp/auto} value = yes or no :pre
 :ule
 
 [Examples:]
@@ -272,10 +273,20 @@ computations of the dispersion part is decreased.
 
 The {force/disp/real} and {force/disp/kspace} keywords set the force
 accuracy for the real and space computations for the dispersion part
-of pppm/disp.  as shown in "(Isele-Holder)"_#Isele-Holder, optimal
+of pppm/disp. As shown in "(Isele-Holder)"_#Isele-Holder, optimal
 performance and accuracy in the results is obtained when these values
 are different.
 
+The {disp/auto} option controlls whether the pppm/disp is allowed to
+generate PPPM parameters automatically. If set to {no}, parameters have
+to be specified using the {gewald/disp}, {mesh/disp},
+{force/disp/real} or {force/disp/kspace} keywords, or
+the code will stop with an error message. When this option is set to
+{yes}, the error message will not appear and the simulation will start.
+For a typical application, using the automatic parameter generation will provide
+simulations that are either inaccurate or slow. Using this option is thus not
+recommended. For guidelines on how to obtain good parameters, see the "How-To"_Section_howto.html#howto_23 discussion.
+
 [Restrictions:] none
 
 [Related commands:]
@@ -289,7 +300,7 @@ The option defaults are mesh = mesh/disp = 0 0 0, order = order/disp =
 gewald = gewald/disp = 0.0, slab = 1.0, compute = yes, cutoff/adjust =
 yes (MSM), pressure/scalar = yes (MSM), fftbench = yes (PPPM), diff = ik
 (PPPM), mix/disp = pair, force/disp/real = -1.0, force/disp/kspace = -1.0,
-split = 0, and tol = 1.0e-6.
+split = 0, tol = 1.0e-6, and disp/auto = no.
 
 :line
 
diff --git a/doc/kspace_style.html b/doc/kspace_style.html
index 9e19bb697c..36b55dc1da 100644
--- a/doc/kspace_style.html
+++ b/doc/kspace_style.html
@@ -162,13 +162,15 @@ similar to the <I>ewald/disp</I> style. The 1/r^6 capability means
 that Lennard-Jones or Buckingham potentials can be used without a cutoff,
 i.e. they become full long-range potentials.
 </P>
-<P>For these styles, you may want to adjust the default choice of
+<P>For these styles, you will possibly want to adjust the default choice of
 parameters by using the <A HREF = "kspace_modify.html">kspace_modify</A> command.
 This can be done by either choosing the Ewald and grid parameters, or
 by specifying separate accuracies for the real and kspace
-calculations.  Further information on the influence of the parameters
-and how to choose them is described in <A HREF = "#Isele-Holder">(Isele-Holder)</A>
-and <A HREF = "#Isele-Holder2">(Isele-Holder2)</A>.
+calculations. When not making any settings, the simulation will stop with
+an error message. Further information on the influence of the parameters
+and how to choose them is described in <A HREF = "#Isele-Holder">(Isele-Holder)</A>,
+<A HREF = "#Isele-Holder2">(Isele-Holder2)</A> and the
+<A HREF = "Section_howto.html#howto_24">How-To</A> discussion.
 </P>
 <HR>
 
diff --git a/doc/kspace_style.txt b/doc/kspace_style.txt
index 9f7d482b88..821afcc5fc 100644
--- a/doc/kspace_style.txt
+++ b/doc/kspace_style.txt
@@ -155,13 +155,15 @@ similar to the {ewald/disp} style. The 1/r^6 capability means
 that Lennard-Jones or Buckingham potentials can be used without a cutoff,
 i.e. they become full long-range potentials.
 
-For these styles, you may want to adjust the default choice of
+For these styles, you will possibly want to adjust the default choice of
 parameters by using the "kspace_modify"_kspace_modify.html command.
 This can be done by either choosing the Ewald and grid parameters, or
 by specifying separate accuracies for the real and kspace
-calculations.  Further information on the influence of the parameters
-and how to choose them is described in "(Isele-Holder)"_#Isele-Holder
-and "(Isele-Holder2)"_#Isele-Holder2.
+calculations. When not making any settings, the simulation will stop with
+an error message. Further information on the influence of the parameters
+and how to choose them is described in "(Isele-Holder)"_#Isele-Holder,
+"(Isele-Holder2)"_#Isele-Holder2 and the
+"How-To"_Section_howto.html#howto_24 discussion.
 
 :line
 
-- 
GitLab


From 77f87a6d1b0f3c9ecea06d3ae559f003a6fc184e Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 13 Feb 2015 23:25:39 +0000
Subject: [PATCH 238/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13114
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_howto.html | 148 +++++++++++++++++++++--------------------
 doc/Section_howto.txt  | 148 +++++++++++++++++++++--------------------
 2 files changed, 150 insertions(+), 146 deletions(-)

diff --git a/doc/Section_howto.html b/doc/Section_howto.html
index 0ffb3e6fc7..5836f9c4bc 100644
--- a/doc/Section_howto.html
+++ b/doc/Section_howto.html
@@ -36,7 +36,7 @@
 6.21 <A HREF = "#howto_21">Calculating viscosity</A><BR>
 6.22 <A HREF = "#howto_22">Calculating a diffusion coefficient</A><BR>
 6.23 <A HREF = "#howto_23">Using chunks to calculate system properties</A><BR>
-6.24 <A HREF = "#howto_24">Setting parameters for the pppm/disp</A> <BR>
+6.24 <A HREF = "#howto_24">Setting parameters for the kspace_style pppm/disp command</A> <BR>
 
 <P>The example input scripts included in the LAMMPS distribution and
 highlighted in <A HREF = "Section_example.html">Section_example</A> also show how to
@@ -2316,61 +2316,62 @@ fix 1 all ave/histo 100 1 100 0 20 20 c_size mode vector ave running beyond igno
 </PRE>
 <HR>
 
-<A NAME = "howto_24"></A><H4>6.24 Setting parameters for pppm/disp 
+<A NAME = "howto_24"></A><H4>6.24 Setting parameters for the <A HREF = "kspace_style.html">kspace_style pppm/disp</A> command 
 </H4>
 <P>The PPPM method computes interactions by splitting the pair potential
 into two parts, one of which is computed in a normal pairwise fashion,
 the so-called real-space part, and one of which is computed using the
-Fourier transform, the so called reciprocal-space or kspace part.
-For both parts, the potential is not computed exactly but is approximated.
-Thus, there is an error in both parts of the computation, the real-space
-and the kspace error. The just mentioned facts are true both for the
-PPPM for Coulomb as well as dispersion interactions. The deciding
-difference - and also the reason why the parameters for pppm/disp
-have to be selected with more care - is the impact of the errors on
-the results: The kspace error of the PPPM for Coulomb and dispersion
-interaction and the real-space error of the PPPM for Coulomb interaction
-have the character of noise. In contrast, the real-space error of the
-PPPM for dispersion has a clear physical interpretation: the underprediction
-of cohesion. As a consequence, the real-space error has a much stronger
-effect than the kspace error on simulation results for pppm/disp.
-Parameters must thus be chosen in a way that this error is much smaller
-than the kspace error.
-</P>
-<P>When using pppm/disp and not making any specifications on the
-PPPM parameters via the kspace modify command, parameters will be
-tuned such that the real-space error and the kspace error are equal.
-This will result in simulations that are either inaccurate or slow,
-both of which is not desirable. For selecting parameters for the
-pppm/disp that provide fast and accurate simulations, there are two
-approaches, which both have their up- and downsides.
+Fourier transform, the so called reciprocal-space or kspace part.  For
+both parts, the potential is not computed exactly but is approximated.
+Thus, there is an error in both parts of the computation, the
+real-space and the kspace error. The just mentioned facts are true
+both for the PPPM for Coulomb as well as dispersion interactions. The
+deciding difference - and also the reason why the parameters for
+pppm/disp have to be selected with more care - is the impact of the
+errors on the results: The kspace error of the PPPM for Coulomb and
+dispersion interaction and the real-space error of the PPPM for
+Coulomb interaction have the character of noise. In contrast, the
+real-space error of the PPPM for dispersion has a clear physical
+interpretation: the underprediction of cohesion. As a consequence, the
+real-space error has a much stronger effect than the kspace error on
+simulation results for pppm/disp.  Parameters must thus be chosen in a
+way that this error is much smaller than the kspace error.
+</P>
+<P>When using pppm/disp and not making any specifications on the PPPM
+parameters via the kspace modify command, parameters will be tuned
+such that the real-space error and the kspace error are equal.  This
+will result in simulations that are either inaccurate or slow, both of
+which is not desirable. For selecting parameters for the pppm/disp
+that provide fast and accurate simulations, there are two approaches,
+which both have their up- and downsides.
 </P>
 <P>The first approach is to set desired real-space an kspace accuracies
-via the <I>kspace_modify force/disp/real</I> and
-<I>kspace_modify force/disp/kspace</I> commands. Note that the accuracies
-have to be specified in force units and are thus dependend on the chosen
-unit settings. For real units, 0.0001 and 0.002 seem to provide reasonable
-accurate and efficient computations for the real-space and kspace accuracies.
-0.002 and 0.05 work well for most systems using lj units. PPPM parameters will
-be generated based on the desired accuracies. The upside of
-this approach is that it usually provides
-a good set of parameters and will work for both the <I>kspace_modify diff ad</I>
-and <I>kspace_modify diff ik</I> options.
-The downside of the method is that setting
-the PPPM parameters will take some time during the initialization of
-the simulation.
-</P>
-<P>The second approach is to set the parameters for the pppm/disp explicitly
-using the <I>kspace_modify mesh/disp</I>, <I>kspace_modify order/disp</I>,
-and <I>kspace_modify gewald/disp</I> commands. This approach requires a
-more experienced user who understands well the impact of the choice of parameters
-on the simulation accuracy and performance. This approach provides a
-fast initialization of the simulation. However, it is sensitive to errors:
-A combination of parameters that will perform well for one system might result
-in far-from-optimal conditions for other simulations. For example, parametes
-that provide accurate and fast computations for all-atomistic force fields
-can provide insufficient accuracy or united-atomistic force fields (which is
-related to that the latter typically have larger dispersion coefficients).
+via the <I>kspace_modify force/disp/real</I> and <I>kspace_modify
+force/disp/kspace</I> commands. Note that the accuracies have to be
+specified in force units and are thus dependend on the chosen unit
+settings. For real units, 0.0001 and 0.002 seem to provide reasonable
+accurate and efficient computations for the real-space and kspace
+accuracies.  0.002 and 0.05 work well for most systems using lj
+units. PPPM parameters will be generated based on the desired
+accuracies. The upside of this approach is that it usually provides a
+good set of parameters and will work for both the <I>kspace_modify diff
+ad</I> and <I>kspace_modify diff ik</I> options.  The downside of the method
+is that setting the PPPM parameters will take some time during the
+initialization of the simulation.
+</P>
+<P>The second approach is to set the parameters for the pppm/disp
+explicitly using the <I>kspace_modify mesh/disp</I>, <I>kspace_modify
+order/disp</I>, and <I>kspace_modify gewald/disp</I> commands. This approach
+requires a more experienced user who understands well the impact of
+the choice of parameters on the simulation accuracy and
+performance. This approach provides a fast initialization of the
+simulation. However, it is sensitive to errors: A combination of
+parameters that will perform well for one system might result in
+far-from-optimal conditions for other simulations. For example,
+parametes that provide accurate and fast computations for
+all-atomistic force fields can provide insufficient accuracy or
+united-atomistic force fields (which is related to that the latter
+typically have larger dispersion coefficients).
 </P>
 <P>To avoid inaccurate or inefficient simulations, the pppm/disp stops
 simulations with an error message if no action is taken to control the
@@ -2379,34 +2380,35 @@ real-space and kspace accuracies are desired to be equal, this error
 message can be suppressed using the <I>kspace_modify disp/auto yes</I>
 command.
 </P>
-<P>A reasonable approach that combines the upsides of both methods
-is to make the first run using the <I>kspace_modify force/disp/real</I>
-and <I>kspace_modify force/disp/kspace</I> commands, write down the PPPM parameters
-from the outut, and specify these parameters using the second approach
-in subsequent runs (which have the same composition, force field, and
-approximately the same volume).
+<P>A reasonable approach that combines the upsides of both methods is to
+make the first run using the <I>kspace_modify force/disp/real</I> and
+<I>kspace_modify force/disp/kspace</I> commands, write down the PPPM
+parameters from the outut, and specify these parameters using the
+second approach in subsequent runs (which have the same composition,
+force field, and approximately the same volume).
 </P>
-<P>Concerning the performance of the pppm/disp there are two more
-things to consider. The first is that when using the pppm/disp, the
-cutoff parameter does no longer affect the accuracy of the simulation
+<P>Concerning the performance of the pppm/disp there are two more things
+to consider. The first is that when using the pppm/disp, the cutoff
+parameter does no longer affect the accuracy of the simulation
 (subject to that gewald/disp is adjusted when changing the cutoff).
 The performance can thus be increased by examining different values
-for the cutoff parameter. A lower bound for the cutoff is only set
-by the truncation error of the repulsive term of pair potentials.
+for the cutoff parameter. A lower bound for the cutoff is only set by
+the truncation error of the repulsive term of pair potentials.
 </P>
 <P>The second is that the mixing rule of the pair style has an impact on
-the computation time when using the pppm/disp. Fastest computations are
-achieved when using the geometric mixing rule. Using the arithmetic
-mixing rule substantially increases the computational cost.
-The computational overhead can be reduced using the
-<I>kspace_modify mix/disp geom</I> and <I>kspace_modify splittol</I>
-commands. The first command simply enforces geometric mixing of the
-dispersion coeffiecients in kspace computations.
-This introduces some error in the computations but will also significantly
-speed-up the simulations. The second keyword sets the accuracy with
-which the dispersion coefficients are approximated using a matrix factorization approach.
-This may result in better accuracy then using the first command, but will
-usually also not provide an equally good increase of efficiency.
+the computation time when using the pppm/disp. Fastest computations
+are achieved when using the geometric mixing rule. Using the
+arithmetic mixing rule substantially increases the computational cost.
+The computational overhead can be reduced using the <I>kspace_modify
+mix/disp geom</I> and <I>kspace_modify splittol</I> commands. The first
+command simply enforces geometric mixing of the dispersion
+coeffiecients in kspace computations.  This introduces some error in
+the computations but will also significantly speed-up the
+simulations. The second keyword sets the accuracy with which the
+dispersion coefficients are approximated using a matrix factorization
+approach.  This may result in better accuracy then using the first
+command, but will usually also not provide an equally good increase of
+efficiency.
 </P>
 <P>Finally, pppm/disp can also be used when no mixing rules apply.
 This can be achieved using the <I>kspace_modify mix/disp none</I> command.
diff --git a/doc/Section_howto.txt b/doc/Section_howto.txt
index 54f7b436ee..8b75465b5d 100644
--- a/doc/Section_howto.txt
+++ b/doc/Section_howto.txt
@@ -33,7 +33,7 @@ This section describes how to perform common tasks using LAMMPS.
 6.21 "Calculating viscosity"_#howto_21
 6.22 "Calculating a diffusion coefficient"_#howto_22
 6.23 "Using chunks to calculate system properties"_#howto_23
-6.24 "Setting parameters for the pppm/disp"_#howto_24 :all(b)
+6.24 "Setting parameters for the kspace_style pppm/disp command"_#howto_24 :all(b)
 
 The example input scripts included in the LAMMPS distribution and
 highlighted in "Section_example"_Section_example.html also show how to
@@ -2301,61 +2301,62 @@ fix 1 all ave/histo 100 1 100 0 20 20 c_size mode vector ave running beyond igno
 
 :line
 
-6.24 Setting parameters for pppm/disp :link(howto_24),h4
+6.24 Setting parameters for the "kspace_style pppm/disp"_kspace_style.html command :link(howto_24),h4
 
 The PPPM method computes interactions by splitting the pair potential
 into two parts, one of which is computed in a normal pairwise fashion,
 the so-called real-space part, and one of which is computed using the
-Fourier transform, the so called reciprocal-space or kspace part.
-For both parts, the potential is not computed exactly but is approximated.
-Thus, there is an error in both parts of the computation, the real-space
-and the kspace error. The just mentioned facts are true both for the
-PPPM for Coulomb as well as dispersion interactions. The deciding
-difference - and also the reason why the parameters for pppm/disp
-have to be selected with more care - is the impact of the errors on
-the results: The kspace error of the PPPM for Coulomb and dispersion
-interaction and the real-space error of the PPPM for Coulomb interaction
-have the character of noise. In contrast, the real-space error of the
-PPPM for dispersion has a clear physical interpretation: the underprediction
-of cohesion. As a consequence, the real-space error has a much stronger
-effect than the kspace error on simulation results for pppm/disp.
-Parameters must thus be chosen in a way that this error is much smaller
-than the kspace error.
-
-When using pppm/disp and not making any specifications on the
-PPPM parameters via the kspace modify command, parameters will be
-tuned such that the real-space error and the kspace error are equal.
-This will result in simulations that are either inaccurate or slow,
-both of which is not desirable. For selecting parameters for the
-pppm/disp that provide fast and accurate simulations, there are two
-approaches, which both have their up- and downsides.
+Fourier transform, the so called reciprocal-space or kspace part.  For
+both parts, the potential is not computed exactly but is approximated.
+Thus, there is an error in both parts of the computation, the
+real-space and the kspace error. The just mentioned facts are true
+both for the PPPM for Coulomb as well as dispersion interactions. The
+deciding difference - and also the reason why the parameters for
+pppm/disp have to be selected with more care - is the impact of the
+errors on the results: The kspace error of the PPPM for Coulomb and
+dispersion interaction and the real-space error of the PPPM for
+Coulomb interaction have the character of noise. In contrast, the
+real-space error of the PPPM for dispersion has a clear physical
+interpretation: the underprediction of cohesion. As a consequence, the
+real-space error has a much stronger effect than the kspace error on
+simulation results for pppm/disp.  Parameters must thus be chosen in a
+way that this error is much smaller than the kspace error.
+
+When using pppm/disp and not making any specifications on the PPPM
+parameters via the kspace modify command, parameters will be tuned
+such that the real-space error and the kspace error are equal.  This
+will result in simulations that are either inaccurate or slow, both of
+which is not desirable. For selecting parameters for the pppm/disp
+that provide fast and accurate simulations, there are two approaches,
+which both have their up- and downsides.
 
 The first approach is to set desired real-space an kspace accuracies
-via the {kspace_modify force/disp/real} and
-{kspace_modify force/disp/kspace} commands. Note that the accuracies
-have to be specified in force units and are thus dependend on the chosen
-unit settings. For real units, 0.0001 and 0.002 seem to provide reasonable
-accurate and efficient computations for the real-space and kspace accuracies.
-0.002 and 0.05 work well for most systems using lj units. PPPM parameters will
-be generated based on the desired accuracies. The upside of
-this approach is that it usually provides
-a good set of parameters and will work for both the {kspace_modify diff ad}
-and {kspace_modify diff ik} options.
-The downside of the method is that setting
-the PPPM parameters will take some time during the initialization of
-the simulation.
-
-The second approach is to set the parameters for the pppm/disp explicitly
-using the {kspace_modify mesh/disp}, {kspace_modify order/disp},
-and {kspace_modify gewald/disp} commands. This approach requires a
-more experienced user who understands well the impact of the choice of parameters
-on the simulation accuracy and performance. This approach provides a
-fast initialization of the simulation. However, it is sensitive to errors:
-A combination of parameters that will perform well for one system might result
-in far-from-optimal conditions for other simulations. For example, parametes
-that provide accurate and fast computations for all-atomistic force fields
-can provide insufficient accuracy or united-atomistic force fields (which is
-related to that the latter typically have larger dispersion coefficients).
+via the {kspace_modify force/disp/real} and {kspace_modify
+force/disp/kspace} commands. Note that the accuracies have to be
+specified in force units and are thus dependend on the chosen unit
+settings. For real units, 0.0001 and 0.002 seem to provide reasonable
+accurate and efficient computations for the real-space and kspace
+accuracies.  0.002 and 0.05 work well for most systems using lj
+units. PPPM parameters will be generated based on the desired
+accuracies. The upside of this approach is that it usually provides a
+good set of parameters and will work for both the {kspace_modify diff
+ad} and {kspace_modify diff ik} options.  The downside of the method
+is that setting the PPPM parameters will take some time during the
+initialization of the simulation.
+
+The second approach is to set the parameters for the pppm/disp
+explicitly using the {kspace_modify mesh/disp}, {kspace_modify
+order/disp}, and {kspace_modify gewald/disp} commands. This approach
+requires a more experienced user who understands well the impact of
+the choice of parameters on the simulation accuracy and
+performance. This approach provides a fast initialization of the
+simulation. However, it is sensitive to errors: A combination of
+parameters that will perform well for one system might result in
+far-from-optimal conditions for other simulations. For example,
+parametes that provide accurate and fast computations for
+all-atomistic force fields can provide insufficient accuracy or
+united-atomistic force fields (which is related to that the latter
+typically have larger dispersion coefficients).
 
 To avoid inaccurate or inefficient simulations, the pppm/disp stops
 simulations with an error message if no action is taken to control the
@@ -2364,34 +2365,35 @@ real-space and kspace accuracies are desired to be equal, this error
 message can be suppressed using the {kspace_modify disp/auto yes}
 command.
 
-A reasonable approach that combines the upsides of both methods
-is to make the first run using the {kspace_modify force/disp/real}
-and {kspace_modify force/disp/kspace} commands, write down the PPPM parameters
-from the outut, and specify these parameters using the second approach
-in subsequent runs (which have the same composition, force field, and
-approximately the same volume).
+A reasonable approach that combines the upsides of both methods is to
+make the first run using the {kspace_modify force/disp/real} and
+{kspace_modify force/disp/kspace} commands, write down the PPPM
+parameters from the outut, and specify these parameters using the
+second approach in subsequent runs (which have the same composition,
+force field, and approximately the same volume).
 
-Concerning the performance of the pppm/disp there are two more
-things to consider. The first is that when using the pppm/disp, the
-cutoff parameter does no longer affect the accuracy of the simulation
+Concerning the performance of the pppm/disp there are two more things
+to consider. The first is that when using the pppm/disp, the cutoff
+parameter does no longer affect the accuracy of the simulation
 (subject to that gewald/disp is adjusted when changing the cutoff).
 The performance can thus be increased by examining different values
-for the cutoff parameter. A lower bound for the cutoff is only set
-by the truncation error of the repulsive term of pair potentials.
+for the cutoff parameter. A lower bound for the cutoff is only set by
+the truncation error of the repulsive term of pair potentials.
 
 The second is that the mixing rule of the pair style has an impact on
-the computation time when using the pppm/disp. Fastest computations are
-achieved when using the geometric mixing rule. Using the arithmetic
-mixing rule substantially increases the computational cost.
-The computational overhead can be reduced using the
-{kspace_modify mix/disp geom} and {kspace_modify splittol}
-commands. The first command simply enforces geometric mixing of the
-dispersion coeffiecients in kspace computations.
-This introduces some error in the computations but will also significantly
-speed-up the simulations. The second keyword sets the accuracy with
-which the dispersion coefficients are approximated using a matrix factorization approach.
-This may result in better accuracy then using the first command, but will
-usually also not provide an equally good increase of efficiency.
+the computation time when using the pppm/disp. Fastest computations
+are achieved when using the geometric mixing rule. Using the
+arithmetic mixing rule substantially increases the computational cost.
+The computational overhead can be reduced using the {kspace_modify
+mix/disp geom} and {kspace_modify splittol} commands. The first
+command simply enforces geometric mixing of the dispersion
+coeffiecients in kspace computations.  This introduces some error in
+the computations but will also significantly speed-up the
+simulations. The second keyword sets the accuracy with which the
+dispersion coefficients are approximated using a matrix factorization
+approach.  This may result in better accuracy then using the first
+command, but will usually also not provide an equally good increase of
+efficiency.
 
 Finally, pppm/disp can also be used when no mixing rules apply.
 This can be achieved using the {kspace_modify mix/disp none} command.
-- 
GitLab


From 453f75128a19d8023e23b77cbe239b5b71f39ba4 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 16 Feb 2015 16:50:41 +0000
Subject: [PATCH 239/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13115
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/compute_chunk_atom.cpp |   4 +-
 src/compute_temp_chunk.cpp | 563 +++++++++++++++++++++++++++++++++----
 src/compute_temp_chunk.h   |  15 +-
 3 files changed, 520 insertions(+), 62 deletions(-)

diff --git a/src/compute_chunk_atom.cpp b/src/compute_chunk_atom.cpp
index a8982ad18a..4ffe9c4c13 100644
--- a/src/compute_chunk_atom.cpp
+++ b/src/compute_chunk_atom.cpp
@@ -699,9 +699,10 @@ void ComputeChunkAtom::compute_ichunk()
 
 int ComputeChunkAtom::setup_chunks()
 {
+  if (invoked_setup == update->ntimestep) return nchunk;
+
   // check if setup needs to be done
   // no if lock is in place
-  // no if already done on this timestep
   // no if nchunkflag = ONCE, and already done once
   // otherwise yes
   // even if no, check if need to re-compute bin volumes
@@ -709,7 +710,6 @@ int ComputeChunkAtom::setup_chunks()
 
   int flag = 0;
   if (lockfix) flag = 1;
-  if (invoked_setup == update->ntimestep) flag = 1;
   if (nchunkflag == ONCE && invoked_setup >= 0) flag = 1;
 
   if (flag) {
diff --git a/src/compute_temp_chunk.cpp b/src/compute_temp_chunk.cpp
index 7767582ea2..62e6ac55e0 100644
--- a/src/compute_temp_chunk.cpp
+++ b/src/compute_temp_chunk.cpp
@@ -24,6 +24,8 @@
 
 using namespace LAMMPS_NS;
 
+enum{TEMP,KECOM,INTERNAL};
+
 /* ---------------------------------------------------------------------- */
 
 ComputeTempChunk::ComputeTempChunk(LAMMPS *lmp, int narg, char **arg) :
@@ -31,10 +33,11 @@ ComputeTempChunk::ComputeTempChunk(LAMMPS *lmp, int narg, char **arg) :
 {
   if (narg < 4) error->all(FLERR,"Illegal compute temp/chunk command");
 
-  vector_flag = 1;
-  size_vector = 0;
-  size_vector_variable = 1;
-  extvector = 0;
+  scalar_flag = vector_flag = 1;
+  size_vector = 6;
+  extscalar = 0;
+  extvector = 1;
+  tempflag = 1;
 
   // ID of compute chunk/atom
 
@@ -45,6 +48,22 @@ ComputeTempChunk::ComputeTempChunk(LAMMPS *lmp, int narg, char **arg) :
   biasflag = 0;
   init();
 
+  // optional per-chunk values
+
+  nvalues = narg-4;
+  which = new int[nvalues];
+  nvalues = 0;
+
+  int iarg = 4;
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"temp") == 0) which[nvalues] = TEMP;
+    else if (strcmp(arg[iarg],"kecom") == 0) which[nvalues] = KECOM;
+    else if (strcmp(arg[iarg],"internal") == 0) which[nvalues] = INTERNAL;
+    else break;
+    iarg++;
+    nvalues++;
+  }
+
   // optional args
 
   comflag = 0;
@@ -53,7 +72,6 @@ ComputeTempChunk::ComputeTempChunk(LAMMPS *lmp, int narg, char **arg) :
   adof = domain->dimension;
   cdof = 0.0;
 
-  int iarg = 4;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"com") == 0) {
       if (iarg+2 > narg)
@@ -83,9 +101,6 @@ ComputeTempChunk::ComputeTempChunk(LAMMPS *lmp, int narg, char **arg) :
     } else error->all(FLERR,"Illegal compute temp/chunk command");
   }
 
-  if (comflag && biasflag)
-    error->all(FLERR,"Cannot use both com and bias with compute temp/chunk");
-
   // error check on bias compute
 
   if (biasflag) {
@@ -99,31 +114,56 @@ ComputeTempChunk::ComputeTempChunk(LAMMPS *lmp, int narg, char **arg) :
       error->all(FLERR,"Bias compute does not calculate a velocity bias");
   }
 
+  // this compute only calculates a bias, if comflag is set
+  // won't be two biases since comflag and biasflag cannot both be set
+
+  if (comflag && biasflag)
+    error->all(FLERR,"Cannot use both com and bias with compute temp/chunk");
+  if (comflag) tempbias = 1;
+
+  // vector data
+
+  vector = new double[6];
+
   // chunk-based data
 
   nchunk = 1;
   maxchunk = 0;
-  ke = keall = NULL;
+  sum = sumall = NULL;
   count = countall = NULL;
   massproc = masstotal = NULL;
   vcm = vcmall = NULL;
+
+  if (nvalues)  {
+    array = NULL;
+    array_flag = 1;
+    size_array_cols = nvalues;
+    size_array_rows = 0;
+    size_array_rows_variable = 1;
+    extarray = 0;
+  }
+
   allocate();
+  comstep = -1;
 }
 
 /* ---------------------------------------------------------------------- */
 
 ComputeTempChunk::~ComputeTempChunk()
 {
+  delete [] which;
+  delete [] vector;
   delete [] idchunk;
   delete [] id_bias;
-  memory->destroy(ke);
-  memory->destroy(keall);
+  memory->destroy(sum);
+  memory->destroy(sumall);
   memory->destroy(count);
   memory->destroy(countall);
   memory->destroy(massproc);
   memory->destroy(masstotal);
   memory->destroy(vcm);
   memory->destroy(vcmall);
+  memory->destroy(array);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -148,12 +188,14 @@ void ComputeTempChunk::init()
 
 /* ---------------------------------------------------------------------- */
 
-void ComputeTempChunk::compute_vector()
+double ComputeTempChunk::compute_scalar()
 {
-  int index;
+  int i,index;
 
-  invoked_vector = update->ntimestep;
+  invoked_scalar = update->ntimestep;
 
+  // calculate chunk assignments,
+  //   since only atoms in chunks contribute to global temperature
   // compute chunk/atom assigns atoms to chunk IDs
   // extract ichunk index vector from compute
   // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms
@@ -162,12 +204,9 @@ void ComputeTempChunk::compute_vector()
   cchunk->compute_ichunk();
   int *ichunk = cchunk->ichunk;
 
-  if (nchunk > maxchunk) allocate();
-  size_vector = nchunk;
-
   // calculate COM velocity for each chunk
 
-  if (comflag) vcm_compute();
+  if (comflag && comstep != update->ntimestep) vcm_compute();
 
   // remove velocity bias
 
@@ -176,90 +215,211 @@ void ComputeTempChunk::compute_vector()
     tbias->remove_bias_all();
   }
 
-  // zero local per-chunk values
-
-  for (int i = 0; i < nchunk; i++) {
-    count[i] = 0;
-    ke[i] = 0.0;
-  }
-
-  // compute temperature for each chunk
-  // option for removing COM velocity
+  // calculate global temperature, optionally removing COM velocity
 
   double **v = atom->v;
   double *mass = atom->mass;
   double *rmass = atom->rmass;
-  int *mask = atom->mask;
   int *type = atom->type;
+  int *mask = atom->mask;
   int nlocal = atom->nlocal;
 
+  double t = 0.0;
+  int mycount = 0;
+
   if (!comflag) {
     if (rmass) {
-      for (int i = 0; i < nlocal; i++)
+      for (i = 0; i < nlocal; i++)
         if (mask[i] & groupbit) {
           index = ichunk[i]-1;
           if (index < 0) continue;
-          ke[index] += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) * 
+          t += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) * 
             rmass[i];
-          count[index]++;
+          mycount++;
         }
     } else {
-      for (int i = 0; i < nlocal; i++)
+      for (i = 0; i < nlocal; i++)
         if (mask[i] & groupbit) {
           index = ichunk[i]-1;
           if (index < 0) continue;
-          ke[index] += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) *
+          t += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) *
             mass[type[i]];
-          count[index]++;
+          mycount++;
       }
     }
 
   } else {
     double vx,vy,vz;
     if (rmass) {
-      for (int i = 0; i < nlocal; i++)
+      for (i = 0; i < nlocal; i++)
         if (mask[i] & groupbit) {
           index = ichunk[i]-1;
           if (index < 0) continue;
           vx = v[i][0] - vcmall[index][0];
           vy = v[i][1] - vcmall[index][1];
           vz = v[i][2] - vcmall[index][2];
-          ke[index] += (vx*vx + vy*vy + vz*vz) * rmass[i];
-          count[index]++;
+          t += (vx*vx + vy*vy + vz*vz) * rmass[i];
+          mycount++;
         }
     } else {
-      for (int i = 0; i < nlocal; i++)
+      for (i = 0; i < nlocal; i++)
         if (mask[i] & groupbit) {
           index = ichunk[i]-1;
           if (index < 0) continue;
           vx = v[i][0] - vcmall[index][0];
           vy = v[i][1] - vcmall[index][1];
           vz = v[i][2] - vcmall[index][2];
-          ke[index] += (vx*vx + vy*vy + vz*vz) * mass[type[i]];
-          count[index]++;
+          t += (vx*vx + vy*vy + vz*vz) * mass[type[i]];
+          mycount++;
       }
     }
   }
 
-  MPI_Allreduce(ke,keall,nchunk,MPI_DOUBLE,MPI_SUM,world);
-  MPI_Allreduce(count,countall,nchunk,MPI_INT,MPI_SUM,world);
+  // restore velocity bias
+
+  if (biasflag) tbias->restore_bias_all();
+
+  // final temperature
+
+  MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
+  double rcount = mycount;
+  double allcount;
+  MPI_Allreduce(&rcount,&allcount,1,MPI_DOUBLE,MPI_SUM,world);
+
+  double dof = nchunk*cdof + adof*allcount;
+  double tfactor = 0.0;
+  if (dof > 0.0) tfactor = force->mvv2e / (dof * force->boltz);
+  scalar *= tfactor;
+  return scalar;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeTempChunk::compute_vector()
+{
+  int i,index;
+
+  invoked_vector = update->ntimestep;
+
+  // calculate chunk assignments,
+  //   since only atoms in chunks contribute to global temperature
+  // compute chunk/atom assigns atoms to chunk IDs
+  // extract ichunk index vector from compute
+  // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms
+
+  nchunk = cchunk->setup_chunks();
+  cchunk->compute_ichunk();
+  int *ichunk = cchunk->ichunk;
+
+  // calculate COM velocity for each chunk
+
+  if (comflag && comstep != update->ntimestep) vcm_compute();
+
+  // remove velocity bias
+
+  if (biasflag) {
+    if (tbias->invoked_scalar != update->ntimestep) tbias->compute_scalar();
+    tbias->remove_bias_all();
+  }
+
+  // calculate KE tensor, optionally removing COM velocity
+
+  double **v = atom->v;
+  double *mass = atom->mass;
+  double *rmass = atom->rmass;
+  int *type = atom->type;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+
+  double massone,t[6];
+  for (i = 0; i < 6; i++) t[i] = 0.0;
+
+  if (!comflag) {
+    for (i = 0; i < nlocal; i++)
+      if (mask[i] & groupbit) {
+	index = ichunk[i]-1;
+	if (index < 0) continue;
+	if (rmass) massone = rmass[i];
+	else massone = mass[type[i]];
+	t[0] += massone * v[i][0]*v[i][0];
+	t[1] += massone * v[i][1]*v[i][1];
+	t[2] += massone * v[i][2]*v[i][2];
+	t[3] += massone * v[i][0]*v[i][1];
+	t[4] += massone * v[i][0]*v[i][2];
+	t[5] += massone * v[i][1]*v[i][2];
+      }
+  } else {
+    double vx,vy,vz;
+    for (i = 0; i < nlocal; i++)
+      if (mask[i] & groupbit) {
+	index = ichunk[i]-1;
+	if (index < 0) continue;
+	if (rmass) massone = rmass[i];
+	else massone = mass[type[i]];
+	vx = v[i][0] - vcmall[index][0];
+	vy = v[i][1] - vcmall[index][1];
+	vz = v[i][2] - vcmall[index][2];
+	t[0] += massone * vx*vx;
+	t[1] += massone * vy*vy;
+	t[2] += massone * vz*vz;
+	t[3] += massone * vx*vy;
+	t[4] += massone * vx*vz;
+	t[5] += massone * vy*vz;
+      }
+  }
 
   // restore velocity bias
 
   if (biasflag) tbias->restore_bias_all();
 
-  // normalize temperatures by per-chunk DOF
+  // final KE
 
-  double dof,tfactor;
-  double mvv2e = force->mvv2e;
-  double boltz = force->boltz;
+  MPI_Allreduce(t,vector,6,MPI_DOUBLE,MPI_SUM,world);
+  for (i = 0; i < 6; i++) vector[i] *= force->mvv2e;
+}
 
-  for (int i = 0; i < nchunk; i++) {
-    dof = cdof + adof*countall[i];
-    if (dof > 0.0) tfactor = mvv2e / (dof * boltz);
-    else tfactor = 0.0;
-    keall[i] *= tfactor;
+/* ---------------------------------------------------------------------- */
+
+void ComputeTempChunk::compute_array()
+{
+  int index;
+
+  invoked_array = update->ntimestep;
+
+  // compute chunk/atom assigns atoms to chunk IDs
+  // extract ichunk index vector from compute
+  // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms
+
+  nchunk = cchunk->setup_chunks();
+  cchunk->compute_ichunk();
+  int *ichunk = cchunk->ichunk;
+
+  if (nchunk > maxchunk) allocate();
+  size_array_rows = nchunk;
+
+  // calculate COM velocity for each chunk whether comflag set or not
+  // needed by some values even if comflag not set
+
+  if (comstep != update->ntimestep) vcm_compute();
+
+  // remove velocity bias
+
+  if (biasflag) {
+    if (tbias->invoked_scalar != update->ntimestep) tbias->compute_scalar();
+    tbias->remove_bias_all();
+  }
+
+  // compute each value
+
+  for (int i = 0; i < nvalues; i++) {
+    if (which[i] == TEMP) temperature(i);
+    else if (which[i] == KECOM) kecom(i);
+    else if (which[i] == INTERNAL) internal(i);
   }
+
+  // restore velocity bias
+
+  if (biasflag) tbias->restore_bias_all();
 }
 
 /* ----------------------------------------------------------------------
@@ -268,9 +428,13 @@ void ComputeTempChunk::compute_vector()
 
 void ComputeTempChunk::vcm_compute()
 {
-  int index;
+  int i,index;
   double massone;
 
+  // avoid re-computing VCM more than once per step
+
+  comstep = update->ntimestep;
+
   int *ichunk = cchunk->ichunk;
 
   for (int i = 0; i < nchunk; i++) {
@@ -285,7 +449,7 @@ void ComputeTempChunk::vcm_compute()
   double *rmass = atom->rmass;
   int nlocal = atom->nlocal;
 
-  for (int i = 0; i < nlocal; i++)
+  for (i = 0; i < nlocal; i++)
     if (mask[i] & groupbit) {
       index = ichunk[i]-1;
       if (index < 0) continue;
@@ -300,13 +464,293 @@ void ComputeTempChunk::vcm_compute()
   MPI_Allreduce(&vcm[0][0],&vcmall[0][0],3*nchunk,MPI_DOUBLE,MPI_SUM,world);
   MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world);
 
-  for (int i = 0; i < nchunk; i++) {
+  for (i = 0; i < nchunk; i++) {
     vcmall[i][0] /= masstotal[i];
     vcmall[i][1] /= masstotal[i];
     vcmall[i][2] /= masstotal[i];
   }
 }
 
+/* ----------------------------------------------------------------------
+   temperature of each chunk
+------------------------------------------------------------------------- */
+
+void ComputeTempChunk::temperature(int icol)
+{
+  int i,index;
+  int *ichunk = cchunk->ichunk;
+
+  // zero local per-chunk values
+
+  for (int i = 0; i < nchunk; i++) {
+    count[i] = 0;
+    sum[i] = 0.0;
+  }
+
+  // per-chunk temperature, option for removing COM velocity
+
+  double **v = atom->v;
+  double *mass = atom->mass;
+  double *rmass = atom->rmass;
+  int *mask = atom->mask;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+
+  if (!comflag) {
+    if (rmass) {
+      for (i = 0; i < nlocal; i++)
+        if (mask[i] & groupbit) {
+          index = ichunk[i]-1;
+          if (index < 0) continue;
+          sum[index] += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) * 
+            rmass[i];
+          count[index]++;
+        }
+    } else {
+      for (i = 0; i < nlocal; i++)
+        if (mask[i] & groupbit) {
+          index = ichunk[i]-1;
+          if (index < 0) continue;
+          sum[index] += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) *
+            mass[type[i]];
+          count[index]++;
+      }
+    }
+
+  } else {
+    double vx,vy,vz;
+    if (rmass) {
+      for (i = 0; i < nlocal; i++)
+        if (mask[i] & groupbit) {
+          index = ichunk[i]-1;
+          if (index < 0) continue;
+          vx = v[i][0] - vcmall[index][0];
+          vy = v[i][1] - vcmall[index][1];
+          vz = v[i][2] - vcmall[index][2];
+          sum[index] += (vx*vx + vy*vy + vz*vz) * rmass[i];
+          count[index]++;
+        }
+    } else {
+      for (i = 0; i < nlocal; i++)
+        if (mask[i] & groupbit) {
+          index = ichunk[i]-1;
+          if (index < 0) continue;
+          vx = v[i][0] - vcmall[index][0];
+          vy = v[i][1] - vcmall[index][1];
+          vz = v[i][2] - vcmall[index][2];
+          sum[index] += (vx*vx + vy*vy + vz*vz) * mass[type[i]];
+          count[index]++;
+      }
+    }
+  }
+
+  // sum across procs
+
+  MPI_Allreduce(sum,sumall,nchunk,MPI_DOUBLE,MPI_SUM,world);
+  MPI_Allreduce(count,countall,nchunk,MPI_INT,MPI_SUM,world);
+
+  // normalize temperatures by per-chunk DOF
+
+  double dof,tfactor;
+  double mvv2e = force->mvv2e;
+  double boltz = force->boltz;
+
+  for (int i = 0; i < nchunk; i++) {
+    dof = cdof + adof*countall[i];
+    if (dof > 0.0) tfactor = mvv2e / (dof * boltz);
+    else tfactor = 0.0;
+    array[i][icol] = tfactor * sumall[i];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   KE of entire chunk moving at VCM
+------------------------------------------------------------------------- */
+
+void ComputeTempChunk::kecom(int icol)
+{
+  int i,index;
+  int *ichunk = cchunk->ichunk;
+
+  // zero local per-chunk values
+
+  for (int i = 0; i < nchunk; i++) sum[i] = 0.0;
+
+  // per-chunk COM KE
+
+  double **v = atom->v;
+  double *mass = atom->mass;
+  double *rmass = atom->rmass;
+  int *mask = atom->mask;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+
+  double vx,vy,vz;
+  if (rmass) {
+    for (int i = 0; i < nlocal; i++)
+      if (mask[i] & groupbit) {
+        index = ichunk[i]-1;
+        if (index < 0) continue;
+        vx = vcmall[index][0];
+        vy = vcmall[index][1];
+        vz = vcmall[index][2];
+        sum[index] += (vx*vx + vy*vy + vz*vz) * rmass[i];
+      }
+  } else {
+    for (int i = 0; i < nlocal; i++)
+      if (mask[i] & groupbit) {
+        index = ichunk[i]-1;
+        if (index < 0) continue;
+        vx = vcmall[index][0];
+        vy = vcmall[index][1];
+        vz = vcmall[index][2];
+        sum[index] += (vx*vx + vy*vy + vz*vz) * mass[type[i]];
+      }
+  }
+
+  // sum across procs
+
+  MPI_Allreduce(sum,sumall,nchunk,MPI_DOUBLE,MPI_SUM,world);
+
+  double mvv2e = force->mvv2e;
+  for (int i = 0; i < nchunk; i++)
+    array[i][icol] = 0.5 * mvv2e * sumall[i];
+
+}
+
+/* ----------------------------------------------------------------------
+   internal KE of each chunk around its VCM
+   computed using per-atom velocities with chunk VCM subtracted off
+------------------------------------------------------------------------- */
+
+void ComputeTempChunk::internal(int icol)
+{
+  int i,index;
+  int *ichunk = cchunk->ichunk;
+
+  // zero local per-chunk values
+
+  for (int i = 0; i < nchunk; i++) sum[i] = 0.0;
+
+  // per-chunk internal KE
+
+  double **v = atom->v;
+  double *mass = atom->mass;
+  double *rmass = atom->rmass;
+  int *mask = atom->mask;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+
+  double vx,vy,vz;
+  if (rmass) {
+    for (int i = 0; i < nlocal; i++)
+      if (mask[i] & groupbit) {
+        index = ichunk[i]-1;
+        if (index < 0) continue;
+        vx = v[i][0] - vcmall[index][0];
+        vy = v[i][1] - vcmall[index][1];
+        vz = v[i][2] - vcmall[index][2];
+        sum[index] += (vx*vx + vy*vy + vz*vz) * rmass[i];
+      }
+  } else {
+    for (int i = 0; i < nlocal; i++)
+      if (mask[i] & groupbit) {
+        index = ichunk[i]-1;
+        if (index < 0) continue;
+        vx = v[i][0] - vcmall[index][0];
+        vy = v[i][1] - vcmall[index][1];
+        vz = v[i][2] - vcmall[index][2];
+        sum[index] += (vx*vx + vy*vy + vz*vz) * mass[type[i]];
+      }
+  }
+
+  // sum across procs
+
+  MPI_Allreduce(sum,sumall,nchunk,MPI_DOUBLE,MPI_SUM,world);
+
+  double mvv2e = force->mvv2e;
+  for (int i = 0; i < nchunk; i++)
+    array[i][icol] = 0.5 * mvv2e * sumall[i];
+}
+
+/* ----------------------------------------------------------------------
+   bias methods: called by thermostats
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   remove velocity bias from atom I to leave thermal velocity
+------------------------------------------------------------------------- */
+
+void ComputeTempChunk::remove_bias(int i, double *v)
+{
+  int index = cchunk->ichunk[i];
+  if (index < 0) return;
+  v[0] -= vcmall[index][0];
+  v[1] -= vcmall[index][1];
+  v[2] -= vcmall[index][2];
+}
+
+/* ----------------------------------------------------------------------
+   remove velocity bias from all atoms to leave thermal velocity
+------------------------------------------------------------------------- */
+
+void ComputeTempChunk::remove_bias_all()
+{
+  int index;
+  int *ichunk = cchunk->ichunk;
+
+  double **v = atom->v;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+
+  for (int i = 0; i < nlocal; i++)
+    if (mask[i] & groupbit) {
+      index = ichunk[i];
+      if (index < 0) continue;
+      v[i][0] -= vbias[0];
+      v[i][1] -= vbias[1];
+      v[i][2] -= vbias[2];
+    }
+}
+
+/* ----------------------------------------------------------------------
+   add back in velocity bias to atom I removed by remove_bias()
+   assume remove_bias() was previously called
+------------------------------------------------------------------------- */
+
+void ComputeTempChunk::restore_bias(int i, double *v)
+{
+  int index = cchunk->ichunk[i];
+  if (index < 0) return;
+  v[0] += vcmall[index][0];
+  v[1] += vcmall[index][1];
+  v[2] += vcmall[index][2];
+}
+
+/* ----------------------------------------------------------------------
+   add back in velocity bias to all atoms removed by remove_bias_all()
+   assume remove_bias_all() was previously called
+------------------------------------------------------------------------- */
+
+void ComputeTempChunk::restore_bias_all()
+{
+  int index;
+  int *ichunk = cchunk->ichunk;
+
+  double **v = atom->v;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+
+  for (int i = 0; i < nlocal; i++)
+    if (mask[i] & groupbit) {
+      index = ichunk[i];
+      if (index < 0) continue;
+      v[i][0] += vbias[0];
+      v[i][1] += vbias[1];
+      v[i][2] += vbias[2];
+    }
+}
+
 /* ----------------------------------------------------------------------
    lock methods: called by fix ave/time
    these methods insure vector/array size is locked for Nfreq epoch
@@ -369,16 +813,16 @@ void ComputeTempChunk::unlock(Fix *fixptr)
 
 void ComputeTempChunk::allocate()
 {
-  memory->destroy(ke);
-  memory->destroy(keall);
+  memory->destroy(sum);
+  memory->destroy(sumall);
   memory->destroy(count);
   memory->destroy(countall);
   maxchunk = nchunk;
-  memory->create(ke,maxchunk,"temp/chunk:ke");
-  memory->create(keall,maxchunk,"temp/chunk:keall");
+  memory->create(sum,maxchunk,"temp/chunk:sum");
+  memory->create(sumall,maxchunk,"temp/chunk:sumall");
   memory->create(count,maxchunk,"temp/chunk:count");
   memory->create(countall,maxchunk,"temp/chunk:countall");
-  vector = keall;
+  memory->create(array,maxchunk,nvalues,"temp/chunk:array");
 
   if (comflag) {
     memory->destroy(massproc);
@@ -400,6 +844,7 @@ double ComputeTempChunk::memory_usage()
 {
   double bytes = (bigint) maxchunk * 2 * sizeof(double);
   bytes = (bigint) maxchunk * 2 * sizeof(int);
+  bytes = (bigint) maxchunk * nvalues * sizeof(double);
   if (comflag) {
     bytes += (bigint) maxchunk * 2 * sizeof(double);
     bytes += (bigint) maxchunk * 2*3 * sizeof(double);
diff --git a/src/compute_temp_chunk.h b/src/compute_temp_chunk.h
index ddd5e52214..2f2fba24c7 100644
--- a/src/compute_temp_chunk.h
+++ b/src/compute_temp_chunk.h
@@ -29,7 +29,14 @@ class ComputeTempChunk : public Compute {
   ComputeTempChunk(class LAMMPS *, int, char **);
   ~ComputeTempChunk();
   void init();
+  double compute_scalar();
   void compute_vector();
+  void compute_array();
+
+  void remove_bias(int, double *);
+  void remove_bias_all();
+  void restore_bias(int, double *);
+  void restore_bias_all();
 
   void lock_enable();
   void lock_disable();
@@ -41,18 +48,24 @@ class ComputeTempChunk : public Compute {
 
  private:
   int nchunk,maxchunk,comflag,biasflag;
+  int nvalues;
+  int *which;
   char *idchunk;
   class ComputeChunkAtom *cchunk;
   double adof,cdof;
   char *id_bias;
   class Compute *tbias;     // ptr to additional bias compute
+  bigint comstep;
 
-  double *ke,*keall;
+  double *sum,*sumall;
   int *count,*countall;
   double *massproc,*masstotal;
   double **vcm,**vcmall;
 
   void vcm_compute();
+  void temperature(int);
+  void kecom(int);
+  void internal(int);
   void allocate();
 };
 
-- 
GitLab


From f1eb006c26c29156c052659ed93b4ea2080028f2 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 16 Feb 2015 16:54:21 +0000
Subject: [PATCH 240/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13116
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/velocity.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/velocity.cpp b/src/velocity.cpp
index 0a2fa2d935..0ea6b01673 100644
--- a/src/velocity.cpp
+++ b/src/velocity.cpp
@@ -347,7 +347,7 @@ void Velocity::create(double t_desired, int seed)
   rescale(t,t_desired);
 
   // if bias_flag set, restore bias velocity to all atoms
-  // reapply for bias = compute temp/partial to reset v dims to 0.0
+  // needed for bias = compute temp/partial to reset v dims to 0.0
 
   if (bias_flag) {
     temperature->reapply_bias_all();
-- 
GitLab


From 71f14d49ccfeaf637be43f594313ea1d4e07c405 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 16 Feb 2015 17:10:17 +0000
Subject: [PATCH 241/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13117
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/compute_temp_chunk.cpp | 13 +++++++------
 1 file changed, 7 insertions(+), 6 deletions(-)

diff --git a/src/compute_temp_chunk.cpp b/src/compute_temp_chunk.cpp
index 62e6ac55e0..51f94107f2 100644
--- a/src/compute_temp_chunk.cpp
+++ b/src/compute_temp_chunk.cpp
@@ -133,9 +133,9 @@ ComputeTempChunk::ComputeTempChunk(LAMMPS *lmp, int narg, char **arg) :
   count = countall = NULL;
   massproc = masstotal = NULL;
   vcm = vcmall = NULL;
+  array = NULL;
 
   if (nvalues)  {
-    array = NULL;
     array_flag = 1;
     size_array_cols = nvalues;
     size_array_rows = 0;
@@ -151,19 +151,19 @@ ComputeTempChunk::ComputeTempChunk(LAMMPS *lmp, int narg, char **arg) :
 
 ComputeTempChunk::~ComputeTempChunk()
 {
-  delete [] which;
-  delete [] vector;
   delete [] idchunk;
+  delete [] which;
   delete [] id_bias;
+  delete [] vector;
   memory->destroy(sum);
   memory->destroy(sumall);
   memory->destroy(count);
   memory->destroy(countall);
+  memory->destroy(array);
   memory->destroy(massproc);
   memory->destroy(masstotal);
   memory->destroy(vcm);
   memory->destroy(vcmall);
-  memory->destroy(array);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -817,6 +817,7 @@ void ComputeTempChunk::allocate()
   memory->destroy(sumall);
   memory->destroy(count);
   memory->destroy(countall);
+  memory->destroy(array);
   maxchunk = nchunk;
   memory->create(sum,maxchunk,"temp/chunk:sum");
   memory->create(sumall,maxchunk,"temp/chunk:sumall");
@@ -824,7 +825,7 @@ void ComputeTempChunk::allocate()
   memory->create(countall,maxchunk,"temp/chunk:countall");
   memory->create(array,maxchunk,nvalues,"temp/chunk:array");
 
-  if (comflag) {
+  if (comflag || nvalues) {
     memory->destroy(massproc);
     memory->destroy(masstotal);
     memory->destroy(vcm);
@@ -845,7 +846,7 @@ double ComputeTempChunk::memory_usage()
   double bytes = (bigint) maxchunk * 2 * sizeof(double);
   bytes = (bigint) maxchunk * 2 * sizeof(int);
   bytes = (bigint) maxchunk * nvalues * sizeof(double);
-  if (comflag) {
+  if (comflag || nvalues) {
     bytes += (bigint) maxchunk * 2 * sizeof(double);
     bytes += (bigint) maxchunk * 2*3 * sizeof(double);
   }
-- 
GitLab


From 4052646720bea94603b5df7553fa84d3fd104186 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 16 Feb 2015 17:46:17 +0000
Subject: [PATCH 242/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13118
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/compute_temp_chunk.html  | 191 +++++++++++++++++++++++------------
 doc/compute_temp_chunk.txt   | 184 +++++++++++++++++++++------------
 doc/compute_temp_region.html |   2 +-
 doc/compute_temp_region.txt  |   2 +-
 4 files changed, 250 insertions(+), 129 deletions(-)

diff --git a/doc/compute_temp_chunk.html b/doc/compute_temp_chunk.html
index a242277cb9..9d1b8d1f56 100644
--- a/doc/compute_temp_chunk.html
+++ b/doc/compute_temp_chunk.html
@@ -13,7 +13,7 @@
 </H3>
 <P><B>Syntax:</B>
 </P>
-<PRE>compute ID group-ID temp/chunk chunkID keyword value ... 
+<PRE>compute ID group-ID temp/chunk chunkID value1 value2 ... keyword value ... 
 </PRE>
 <UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
 
@@ -21,9 +21,16 @@
 
 <LI>chunkID = ID of <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command 
 
-<LI>zero or more keyword/value pairs may be appended 
+<LI>zero or more values can be listed 
 
-<LI>keyword = <I>com</I> or <I>bias</I>or <I>adof</I> or <I>cdof</I> 
+<LI>value = <I>temp</I> or <I>kecom</I> or <I>internal</I> 
+
+<LI>  temp = temperature of each chunk
+  kecom = kinetic energy of each chunk based on velocity of center of mass
+  internal = internal kinetic energy of each chunk
+zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>com</I> or <I>bias</I> or <I>adof</I> or <I>cdof</I> 
 
 <PRE>  <I>com</I> value = <I>yes</I> or <I>no</I>
     yes = subtract center-of-mass velocity from each chunk before calculating temperature
@@ -39,20 +46,17 @@
 </UL>
 <P><B>Examples:</B>
 </P>
-<PRE>compute 1 fluid temp/chunk molchunk 
-</PRE>
-<PRE>compute 1 fluid temp/chunk molchunk bias tpartial adof 2.0 
+<PRE>compute 1 fluid temp/chunk molchunk
+compute 1 fluid temp/chunk molchunk temp internal
+compute 1 fluid temp/chunk molchunk bias tpartial adof 2.0 
 </PRE>
 <P><B>Description:</B>
 </P>
-<P>Define a computation that calculates the temperature of multiple
-chunks of atoms.  Note that unlike other computes with style names
-temp/* which calculate the temperature of an entire group of atoms,
-this compute cannot be used by any command that uses such a
-temperature compute, e.g. <A HREF = "thermo_modify.html">thermo_modify</A>, <A HREF = "fix_temp_rescale.html">fix
-temp/rescale</A>, <A HREF = "fix_nh.html">fix npt</A>, etc.  That
-is because this compute calculates multiple temperatures, one per
-chunk.
+<P>Define a computation that calculates the temperature of a group of
+atoms that are also in chunks, after optionally subtracting out the
+center-of-mass velocity of each chunk.  By specifying optional values,
+it can also calulate the per-chunk temperature or energies of the
+multiple chunks of atoms.
 </P>
 <P>In LAMMPS, chunks are collections of atoms defined by a <A HREF = "compute_chunk_atom.html">compute
 chunk/atom</A> command, which assigns each atom
@@ -64,33 +68,70 @@ chunk/atom</A> doc page and "<A HREF = "Section_howto.html#howto_23">Section_how
 defined and examples of how they can be used to measure properties of
 a system.
 </P>
-<P>This compute calculates the temperature for each chunk by the formula
-KE = DOF/2 k T, where KE = total kinetic energy of the chunk of atoms
-(sum of 1/2 m v^2), DOF = the total number of degrees of freedom for
-all atoms in the chunk, k = Boltzmann constant, and T = temperature.
-</P>
-<P>The DOF is calculated as N*adof + cdof, where N = number of atoms in
-the chunk, adof = degrees of freedom per atom, and cdof = degrees of
-freedom per chunk.  By default adof = 2 or 3 = dimensionality of
-system, as set via the <A HREF = "dimension.html">dimension</A> command, and cdof =
-0.0.  This gives the usual formula for temperature.
-</P>
-<P>Note that currently this temperature only includes translational
-degrees of freedom for each atom.  No rotational degrees of freedom
-are included for finite-size particles.  Also no degrees of freedom
-are subtracted for any velocity bias or constraints that are applied,
-such as <A HREF = "compute_temp_partial.html">compute temp/partial</A>, or <A HREF = "fix_shake.html">fix
-shake</A> or <A HREF = "fix_rigid.html">fix rigid</A>.  This is because
-those degrees of freedom (e.g. a constrained bond) could apply to sets
-of atoms that are both included and excluded from a specific chunk,
-and hence the concept is somewhat ill-defined.  In some cases, you can
-use the <I>adof</I> and <I>cdof</I> keywords to adjust the calculated degress of
-freedom appropriately, as explained below.
-</P>
-<P>Also note that a bias can be subtracted from atom velocities before
-they are used in the above formula for KE, by using the <I>bias</I>
-keyword.  This allows, for example, a thermal temperature to be
-computed after removal of a flow velocity profile.
+<P>The temperature is calculated by the formula KE = DOF k T, where KE =
+total kinetic energy of all atoms both in the group and assigned to
+chunks (sum of 1/2 m v^2), DOF = the total number of degrees of
+freedom for those atoms, k = Boltzmann constant, and T = temperature.
+</P>
+<P>The DOF is calculated as N*adof + Nchunk*cdof, where N = number of
+atoms contributing to the KE, adof = degrees of freedom per atom, and
+cdof = degrees of freedom per chunk.  By default adof = 2 or 3 =
+dimensionality of system, as set via the <A HREF = "dimension.html">dimension</A>
+command, and cdof = 0.0.  This gives the usual formula for
+temperature.
+</P>
+<P>A kinetic energy tensor, stored as a 6-element vector, is also
+calculated by this compute for use in the computation of a pressure
+tensor.  The formula for the components of the tensor is the same as
+the above formula, except that v^2 is replaced by vx*vy for the xy
+component, etc.  The 6 components of the vector are ordered xx, yy,
+zz, xy, xz, yz.
+</P>
+<P>Note that the number of atoms contributing to the temperature is
+calculated each time the temperature is evaluated since it is assumed
+the atoms may be dynamically assigned to chunks.  Thus there is no
+need to use the <I>dynamic</I> option of the
+<A HREF = "compute_modify.html">compute_modify</A> command for this compute style.
+</P>
+<P>If any optional values are specified, then per-chunk quantities are
+also calculated and stored in a global array, as described below.
+</P>
+<P>The <I>temp</I> value calculates the temperature for each chunk by the
+formula KE = DOF/2 k T, where KE = total kinetic energy of the chunk
+of atoms (sum of 1/2 m v^2), DOF = the total number of degrees of
+freedom for all atoms in the chunk, k = Boltzmann constant, and T =
+temperature.
+</P>
+<P>The DOF in this case is calculated as N*adof + cdof, where N = number
+of atoms in the chunk, adof = degrees of freedom per atom, and cdof =
+degrees of freedom per chunk.  By default adof = 2 or 3 =
+dimensionality of system, as set via the <A HREF = "dimension.html">dimension</A>
+command, and cdof = 0.0.  This gives the usual formula for
+temperature.
+</P>
+<P>The <I>kecom</I> value calculates the kinetic energy of each chunk as if
+all its atoms were moving with the velocity of the center-of-mass of
+the chunk.
+</P>
+<P>The <I>internal</I> value calculates the internal kinetic energy of each
+chunk.  The interal KE is summed over the atoms in the chunk using an
+internal "thermal" velocity for each atom, which is its velocity minus
+the center-of-mass velocity of the chunk.
+</P>
+<HR>
+
+<P>Note that currently the global and per-chunk temperatures calculated
+by this compute only include translational degrees of freedom for each
+atom.  No rotational degrees of freedom are included for finite-size
+particles.  Also no degrees of freedom are subtracted for any velocity
+bias or constraints that are applied, such as <A HREF = "compute_temp_partial.html">compute
+temp/partial</A>, or <A HREF = "fix_shake.html">fix shake</A>
+or <A HREF = "fix_rigid.html">fix rigid</A>.  This is because those degrees of
+freedom (e.g. a constrained bond) could apply to sets of atoms that
+are both included and excluded from a specific chunk, and hence the
+concept is somewhat ill-defined.  In some cases, you can use the
+<I>adof</I> and <I>cdof</I> keywords to adjust the calculated degress of freedom
+appropriately, as explained below.
 </P>
 <P>Note that this compute and the <A HREF = "fix_ave_chunk.html">fix ave/chunk temp</A>
 command can calculate different things.  This compute calculates the
@@ -110,12 +151,12 @@ thus also not contribute to this calculation.  You can specify the
 "all" group for this command if you simply want to include atoms with
 non-zero chunk IDs.
 </P>
-<P>The simplest way to output the results of the compute temp/chunk
-calculation to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A>
-command, for example:
+<P>The simplest way to output the pre-chunk results of the compute
+temp/chunk calculation to a file is to use the <A HREF = "fix_ave_time.html">fix
+ave/time</A> command, for example:
 </P>
 <PRE>compute cc1 all chunk/atom molecule
-compute myChunk all temp/chunk cc1
+compute myChunk all temp/chunk cc1 temp
 fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector 
 </PRE>
 <HR>
@@ -124,22 +165,27 @@ fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector
 </P>
 <P>The <I>com</I> keyword can be used with a value of <I>yes</I> to subtract the
 velocity of the center-of-mass for each chunk from the velocity of the
-atoms in that chunk, before calculating the temperature.  This can be
-useful if the atoms are streaming or otherwise moving collectively,
-and you wish to calculate only the thermal temperature.
+atoms in that chunk, before calculating either the global or per-chunk
+temperature.  This can be useful if the atoms are streaming or
+otherwise moving collectively, and you wish to calculate only the
+thermal temperature.
 </P>
 <P>For the <I>bias</I> keyword, <I>bias-ID</I> refers to the ID of a temperature
 compute that removes a "bias" velocity from each atom.  This also
-allows compute temp/chunk to compute the thermal temperature of each
-chunk after the translational kinetic energy components have been
-altered in a prescribed way, e.g. to remove a velocity profile.  Note
-that the temperature compute will apply its bias globally to the
-entire system, not on a per-chunk basis.
+allows calculation of the global or per-chunk temperature using only
+the thermal temperature of atoms in each chunk after the translational
+kinetic energy components have been altered in a prescribed way,
+e.g. to remove a velocity profile.  It also applies to the calculation
+of the other per-chunk values, such as <I>kecom</I> or <I>internal</I>, which
+involve the center-of-mass velocity of each chunk, which is calculated
+after the velocity bias is removed from each atom.  Note that the
+temperature compute will apply its bias globally to the entire system,
+not on a per-chunk basis.
 </P>
 <P>The <I>adof</I> and <I>cdof</I> keywords define the values used in the degree of
-freedom (DOF) formula used for each chunk, as described above.  They
-can be used to calculate a more appropriate temperature for some kinds
-of chunks.  Here are 3 examples.
+freedom (DOF) formulas used for the global or per-chunk temperature,
+as described above.  They can be used to calculate a more appropriate
+temperature for some kinds of chunks.  Here are 3 examples.
 </P>
 <P>If spatially binned chunks contain some number of water molecules and
 <A HREF = "fix_shake.html">fix shake</A> is used to make each molecule rigid, then
@@ -158,15 +204,30 @@ this case).
 
 <P><B>Output info:</B>
 </P>
-<P>This compute calculates a global vector where the number of rows = the
-number of chunks <I>Nchunk</I> as calculated by the specified <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> command.  These values can be
-accessed by any command that uses global vector values from a compute
-as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an
-overview of LAMMPS output options.
-</P>
-<P>The vector values are "intensive".  The vector values will be in
-temperature <A HREF = "units.html">units</A>.
+<P>This compute calculates a global scalar (the temperature) and a global
+vector of length 6 (KE tensor), which can be accessed by indices 1-6.
+These values can be used by any command that uses global scalar or
+vector values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
+section</A> for an overview of LAMMPS output
+options.
+</P>
+<P>This compute also optionally calculates a global array, if one or more
+of the optional values are specified.  The number of rows in the array
+= the number of chunks <I>Nchunk</I> as calculated by the specified
+<A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command.  The number of
+columns is the number of specifed values (1 or more).  These values
+can be accessed by any command that uses global array values from a
+compute as input.  Again, see <A HREF = "Section_howto.html#howto_15">Section_howto
+15</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The scalar value calculated by this compute is "intensive".  The
+vector values are "extensive".  The array values are "intensive".
+</P>
+<P>The scalar value will be in temperature <A HREF = "units.html">units</A>.  The
+vector values will be in energy <A HREF = "units.html">units</A>.  The array values
+will be in temperature <A HREF = "units.html">units</A> for the <I>temp</I> value, and in
+energy <A HREF = "units.html">units</A> for the <I>kecom</I> and <I>internal</I> values.
 </P>
 <P><B>Restrictions:</B>
 </P>
diff --git a/doc/compute_temp_chunk.txt b/doc/compute_temp_chunk.txt
index cfb9e96933..fe066e9f1a 100644
--- a/doc/compute_temp_chunk.txt
+++ b/doc/compute_temp_chunk.txt
@@ -10,13 +10,18 @@ compute temp/chunk command :h3
 
 [Syntax:]
 
-compute ID group-ID temp/chunk chunkID keyword value ... :pre
+compute ID group-ID temp/chunk chunkID value1 value2 ... keyword value ... :pre
 
 ID, group-ID are documented in "compute"_compute.html command :ulb,l
 temp/chunk = style name of this compute command :l
 chunkID = ID of "compute chunk/atom"_compute_chunk_atom.html command :l
+zero or more values can be listed :l
+value = {temp} or {kecom} or {internal} :l
+  temp = temperature of each chunk
+  kecom = kinetic energy of each chunk based on velocity of center of mass
+  internal = internal kinetic energy of each chunk
 zero or more keyword/value pairs may be appended :l
-keyword = {com} or {bias}or {adof} or {cdof} :l
+keyword = {com} or {bias} or {adof} or {cdof} :l
   {com} value = {yes} or {no}
     yes = subtract center-of-mass velocity from each chunk before calculating temperature
     no = do not subtract center-of-mass velocity
@@ -30,19 +35,17 @@ keyword = {com} or {bias}or {adof} or {cdof} :l
 
 [Examples:]
 
-compute 1 fluid temp/chunk molchunk :pre
+compute 1 fluid temp/chunk molchunk
+compute 1 fluid temp/chunk molchunk temp internal
 compute 1 fluid temp/chunk molchunk bias tpartial adof 2.0 :pre
 
 [Description:]
 
-Define a computation that calculates the temperature of multiple
-chunks of atoms.  Note that unlike other computes with style names
-temp/* which calculate the temperature of an entire group of atoms,
-this compute cannot be used by any command that uses such a
-temperature compute, e.g. "thermo_modify"_thermo_modify.html, "fix
-temp/rescale"_fix_temp_rescale.html, "fix npt"_fix_nh.html, etc.  That
-is because this compute calculates multiple temperatures, one per
-chunk.
+Define a computation that calculates the temperature of a group of
+atoms that are also in chunks, after optionally subtracting out the
+center-of-mass velocity of each chunk.  By specifying optional values,
+it can also calulate the per-chunk temperature or energies of the
+multiple chunks of atoms.
 
 In LAMMPS, chunks are collections of atoms defined by a "compute
 chunk/atom"_compute_chunk_atom.html command, which assigns each atom
@@ -54,33 +57,70 @@ chunk/atom"_compute_chunk_atom.html doc page and ""Section_howto
 defined and examples of how they can be used to measure properties of
 a system.
 
-This compute calculates the temperature for each chunk by the formula
-KE = DOF/2 k T, where KE = total kinetic energy of the chunk of atoms
-(sum of 1/2 m v^2), DOF = the total number of degrees of freedom for
-all atoms in the chunk, k = Boltzmann constant, and T = temperature.
-
-The DOF is calculated as N*adof + cdof, where N = number of atoms in
-the chunk, adof = degrees of freedom per atom, and cdof = degrees of
-freedom per chunk.  By default adof = 2 or 3 = dimensionality of
-system, as set via the "dimension"_dimension.html command, and cdof =
-0.0.  This gives the usual formula for temperature.
-
-Note that currently this temperature only includes translational
-degrees of freedom for each atom.  No rotational degrees of freedom
-are included for finite-size particles.  Also no degrees of freedom
-are subtracted for any velocity bias or constraints that are applied,
-such as "compute temp/partial"_compute_temp_partial.html, or "fix
-shake"_fix_shake.html or "fix rigid"_fix_rigid.html.  This is because
-those degrees of freedom (e.g. a constrained bond) could apply to sets
-of atoms that are both included and excluded from a specific chunk,
-and hence the concept is somewhat ill-defined.  In some cases, you can
-use the {adof} and {cdof} keywords to adjust the calculated degress of
-freedom appropriately, as explained below.
-
-Also note that a bias can be subtracted from atom velocities before
-they are used in the above formula for KE, by using the {bias}
-keyword.  This allows, for example, a thermal temperature to be
-computed after removal of a flow velocity profile.
+The temperature is calculated by the formula KE = DOF k T, where KE =
+total kinetic energy of all atoms both in the group and assigned to
+chunks (sum of 1/2 m v^2), DOF = the total number of degrees of
+freedom for those atoms, k = Boltzmann constant, and T = temperature.
+
+The DOF is calculated as N*adof + Nchunk*cdof, where N = number of
+atoms contributing to the KE, adof = degrees of freedom per atom, and
+cdof = degrees of freedom per chunk.  By default adof = 2 or 3 =
+dimensionality of system, as set via the "dimension"_dimension.html
+command, and cdof = 0.0.  This gives the usual formula for
+temperature.
+
+A kinetic energy tensor, stored as a 6-element vector, is also
+calculated by this compute for use in the computation of a pressure
+tensor.  The formula for the components of the tensor is the same as
+the above formula, except that v^2 is replaced by vx*vy for the xy
+component, etc.  The 6 components of the vector are ordered xx, yy,
+zz, xy, xz, yz.
+
+Note that the number of atoms contributing to the temperature is
+calculated each time the temperature is evaluated since it is assumed
+the atoms may be dynamically assigned to chunks.  Thus there is no
+need to use the {dynamic} option of the
+"compute_modify"_compute_modify.html command for this compute style.
+
+If any optional values are specified, then per-chunk quantities are
+also calculated and stored in a global array, as described below.
+
+The {temp} value calculates the temperature for each chunk by the
+formula KE = DOF/2 k T, where KE = total kinetic energy of the chunk
+of atoms (sum of 1/2 m v^2), DOF = the total number of degrees of
+freedom for all atoms in the chunk, k = Boltzmann constant, and T =
+temperature.
+
+The DOF in this case is calculated as N*adof + cdof, where N = number
+of atoms in the chunk, adof = degrees of freedom per atom, and cdof =
+degrees of freedom per chunk.  By default adof = 2 or 3 =
+dimensionality of system, as set via the "dimension"_dimension.html
+command, and cdof = 0.0.  This gives the usual formula for
+temperature.
+
+The {kecom} value calculates the kinetic energy of each chunk as if
+all its atoms were moving with the velocity of the center-of-mass of
+the chunk.
+
+The {internal} value calculates the internal kinetic energy of each
+chunk.  The interal KE is summed over the atoms in the chunk using an
+internal "thermal" velocity for each atom, which is its velocity minus
+the center-of-mass velocity of the chunk.
+
+:line
+
+Note that currently the global and per-chunk temperatures calculated
+by this compute only include translational degrees of freedom for each
+atom.  No rotational degrees of freedom are included for finite-size
+particles.  Also no degrees of freedom are subtracted for any velocity
+bias or constraints that are applied, such as "compute
+temp/partial"_compute_temp_partial.html, or "fix shake"_fix_shake.html
+or "fix rigid"_fix_rigid.html.  This is because those degrees of
+freedom (e.g. a constrained bond) could apply to sets of atoms that
+are both included and excluded from a specific chunk, and hence the
+concept is somewhat ill-defined.  In some cases, you can use the
+{adof} and {cdof} keywords to adjust the calculated degress of freedom
+appropriately, as explained below.
 
 Note that this compute and the "fix ave/chunk temp"_fix_ave_chunk.html
 command can calculate different things.  This compute calculates the
@@ -100,12 +140,12 @@ thus also not contribute to this calculation.  You can specify the
 "all" group for this command if you simply want to include atoms with
 non-zero chunk IDs.
 
-The simplest way to output the results of the compute temp/chunk
-calculation to a file is to use the "fix ave/time"_fix_ave_time.html
-command, for example:
+The simplest way to output the pre-chunk results of the compute
+temp/chunk calculation to a file is to use the "fix
+ave/time"_fix_ave_time.html command, for example:
 
 compute cc1 all chunk/atom molecule
-compute myChunk all temp/chunk cc1
+compute myChunk all temp/chunk cc1 temp
 fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector :pre
 
 :line
@@ -114,22 +154,27 @@ The keyword/value option pairs are used in the following ways.
 
 The {com} keyword can be used with a value of {yes} to subtract the
 velocity of the center-of-mass for each chunk from the velocity of the
-atoms in that chunk, before calculating the temperature.  This can be
-useful if the atoms are streaming or otherwise moving collectively,
-and you wish to calculate only the thermal temperature.
+atoms in that chunk, before calculating either the global or per-chunk
+temperature.  This can be useful if the atoms are streaming or
+otherwise moving collectively, and you wish to calculate only the
+thermal temperature.
 
 For the {bias} keyword, {bias-ID} refers to the ID of a temperature
 compute that removes a "bias" velocity from each atom.  This also
-allows compute temp/chunk to compute the thermal temperature of each
-chunk after the translational kinetic energy components have been
-altered in a prescribed way, e.g. to remove a velocity profile.  Note
-that the temperature compute will apply its bias globally to the
-entire system, not on a per-chunk basis.
+allows calculation of the global or per-chunk temperature using only
+the thermal temperature of atoms in each chunk after the translational
+kinetic energy components have been altered in a prescribed way,
+e.g. to remove a velocity profile.  It also applies to the calculation
+of the other per-chunk values, such as {kecom} or {internal}, which
+involve the center-of-mass velocity of each chunk, which is calculated
+after the velocity bias is removed from each atom.  Note that the
+temperature compute will apply its bias globally to the entire system,
+not on a per-chunk basis.
 
 The {adof} and {cdof} keywords define the values used in the degree of
-freedom (DOF) formula used for each chunk, as described above.  They
-can be used to calculate a more appropriate temperature for some kinds
-of chunks.  Here are 3 examples.
+freedom (DOF) formulas used for the global or per-chunk temperature,
+as described above.  They can be used to calculate a more appropriate
+temperature for some kinds of chunks.  Here are 3 examples.
 
 If spatially binned chunks contain some number of water molecules and
 "fix shake"_fix_shake.html is used to make each molecule rigid, then
@@ -148,15 +193,30 @@ this case).
 
 [Output info:]
 
-This compute calculates a global vector where the number of rows = the
-number of chunks {Nchunk} as calculated by the specified "compute
-chunk/atom"_compute_chunk_atom.html command.  These values can be
-accessed by any command that uses global vector values from a compute
-as input.  See "Section_howto 15"_Section_howto.html#howto_15 for an
-overview of LAMMPS output options.
-
-The vector values are "intensive".  The vector values will be in
-temperature "units"_units.html.
+This compute calculates a global scalar (the temperature) and a global
+vector of length 6 (KE tensor), which can be accessed by indices 1-6.
+These values can be used by any command that uses global scalar or
+vector values from a compute as input.  See "this
+section"_Section_howto.html#howto_15 for an overview of LAMMPS output
+options.
+
+This compute also optionally calculates a global array, if one or more
+of the optional values are specified.  The number of rows in the array
+= the number of chunks {Nchunk} as calculated by the specified
+"compute chunk/atom"_compute_chunk_atom.html command.  The number of
+columns is the number of specifed values (1 or more).  These values
+can be accessed by any command that uses global array values from a
+compute as input.  Again, see "Section_howto
+15"_Section_howto.html#howto_15 for an overview of LAMMPS output
+options.
+
+The scalar value calculated by this compute is "intensive".  The
+vector values are "extensive".  The array values are "intensive".
+
+The scalar value will be in temperature "units"_units.html.  The
+vector values will be in energy "units"_units.html.  The array values
+will be in temperature "units"_units.html for the {temp} value, and in
+energy "units"_units.html for the {kecom} and {internal} values.
 
 [Restrictions:]
 
diff --git a/doc/compute_temp_region.html b/doc/compute_temp_region.html
index c2e2d86c8f..06a5250926 100644
--- a/doc/compute_temp_region.html
+++ b/doc/compute_temp_region.html
@@ -53,7 +53,7 @@ the above formula, except that v^2 is replaced by vx*vy for the xy
 component, etc.  The 6 components of the vector are ordered xx, yy,
 zz, xy, xz, yz.
 </P>
-<P>The number of atoms contributing to the temperature is compute each
+<P>The number of atoms contributing to the temperature is calculated each
 time the temperature is evaluated since it is assumed atoms can
 enter/leave the region.  Thus there is no need to use the <I>dynamic</I>
 option of the <A HREF = "compute_modify.html">compute_modify</A> command for this
diff --git a/doc/compute_temp_region.txt b/doc/compute_temp_region.txt
index faf95ab34f..903187c408 100644
--- a/doc/compute_temp_region.txt
+++ b/doc/compute_temp_region.txt
@@ -50,7 +50,7 @@ the above formula, except that v^2 is replaced by vx*vy for the xy
 component, etc.  The 6 components of the vector are ordered xx, yy,
 zz, xy, xz, yz.
 
-The number of atoms contributing to the temperature is compute each
+The number of atoms contributing to the temperature is calculated each
 time the temperature is evaluated since it is assumed atoms can
 enter/leave the region.  Thus there is no need to use the {dynamic}
 option of the "compute_modify"_compute_modify.html command for this
-- 
GitLab


From 68ab2b52c95d4f0880ad8941d331a379b825a010 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 16 Feb 2015 17:52:45 +0000
Subject: [PATCH 243/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13119
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/compute_temp_chunk.html | 54 +++++++++++++++++++------------------
 doc/compute_temp_chunk.txt  | 49 ++++++++++++++++-----------------
 2 files changed, 53 insertions(+), 50 deletions(-)

diff --git a/doc/compute_temp_chunk.html b/doc/compute_temp_chunk.html
index 9d1b8d1f56..02b3495ffd 100644
--- a/doc/compute_temp_chunk.html
+++ b/doc/compute_temp_chunk.html
@@ -21,14 +21,15 @@
 
 <LI>chunkID = ID of <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command 
 
-<LI>zero or more values can be listed 
+<LI>zero or more values can be listed as value1,value2,etc 
 
 <LI>value = <I>temp</I> or <I>kecom</I> or <I>internal</I> 
 
-<LI>  temp = temperature of each chunk
+<PRE>  temp = temperature of each chunk
   kecom = kinetic energy of each chunk based on velocity of center of mass
-  internal = internal kinetic energy of each chunk
-zero or more keyword/value pairs may be appended 
+  internal = internal kinetic energy of each chunk 
+</PRE>
+<LI>zero or more keyword/value pairs may be appended 
 
 <LI>keyword = <I>com</I> or <I>bias</I> or <I>adof</I> or <I>cdof</I> 
 
@@ -69,9 +70,9 @@ defined and examples of how they can be used to measure properties of
 a system.
 </P>
 <P>The temperature is calculated by the formula KE = DOF k T, where KE =
-total kinetic energy of all atoms both in the group and assigned to
-chunks (sum of 1/2 m v^2), DOF = the total number of degrees of
-freedom for those atoms, k = Boltzmann constant, and T = temperature.
+total kinetic energy of all atoms assigned to chunks (sum of 1/2 m
+v^2), DOF = the total number of degrees of freedom for those atoms, k
+= Boltzmann constant, and T = temperature.
 </P>
 <P>The DOF is calculated as N*adof + Nchunk*cdof, where N = number of
 atoms contributing to the KE, adof = degrees of freedom per atom, and
@@ -133,25 +134,26 @@ concept is somewhat ill-defined.  In some cases, you can use the
 <I>adof</I> and <I>cdof</I> keywords to adjust the calculated degress of freedom
 appropriately, as explained below.
 </P>
-<P>Note that this compute and the <A HREF = "fix_ave_chunk.html">fix ave/chunk temp</A>
-command can calculate different things.  This compute calculates the
-temperature for each chunk for a single snapshot.  Fix ave/chunk can
-do that but can time average those values over many snapshots, or it
-can compute a temperature as if the atoms in the chunk on different
-timesteps were collected together as one set of atoms to calculate
-their temperature.  This compute allows the center-of-mass velocity of
-each chunk to be subtracted before calculating the temperature; fix
-ave/chunk does not.
-</P>
-<P>Note that only atoms in the specified group contribute to the
-calculation.  The <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command
-defines its own group; atoms will have a chunk ID = 0 if they are not
-in that group, signifying they are not assigned to a chunk, and will
-thus also not contribute to this calculation.  You can specify the
-"all" group for this command if you simply want to include atoms with
-non-zero chunk IDs.
-</P>
-<P>The simplest way to output the pre-chunk results of the compute
+<P>Note that the per-chunk temperature calulated by this compute and the
+<A HREF = "fix_ave_chunk.html">fix ave/chunk temp</A> command can be different.
+This compute calculates the temperature for each chunk for a single
+snapshot.  Fix ave/chunk can do that but can also time average those
+values over many snapshots, or it can compute a temperature as if the
+atoms in the chunk on different timesteps were collected together as
+one set of atoms to calculate their temperature.  This compute allows
+the center-of-mass velocity of each chunk to be subtracted before
+calculating the temperature; fix ave/chunk does not.
+</P>
+<P>IMPORTANT NOTE: Only atoms in the specified group contribute to the
+calculations performed by this compute.  The <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command defines its own group;
+atoms will have a chunk ID = 0 if they are not in that group,
+signifying they are not assigned to a chunk, and will thus also not
+contribute to this calculation.  You can specify the "all" group for
+this command if you simply want to include atoms with non-zero chunk
+IDs.
+</P>
+<P>The simplest way to output the per-chunk results of the compute
 temp/chunk calculation to a file is to use the <A HREF = "fix_ave_time.html">fix
 ave/time</A> command, for example:
 </P>
diff --git a/doc/compute_temp_chunk.txt b/doc/compute_temp_chunk.txt
index fe066e9f1a..c98ebb8db7 100644
--- a/doc/compute_temp_chunk.txt
+++ b/doc/compute_temp_chunk.txt
@@ -15,11 +15,11 @@ compute ID group-ID temp/chunk chunkID value1 value2 ... keyword value ... :pre
 ID, group-ID are documented in "compute"_compute.html command :ulb,l
 temp/chunk = style name of this compute command :l
 chunkID = ID of "compute chunk/atom"_compute_chunk_atom.html command :l
-zero or more values can be listed :l
+zero or more values can be listed as value1,value2,etc :l
 value = {temp} or {kecom} or {internal} :l
   temp = temperature of each chunk
   kecom = kinetic energy of each chunk based on velocity of center of mass
-  internal = internal kinetic energy of each chunk
+  internal = internal kinetic energy of each chunk :pre
 zero or more keyword/value pairs may be appended :l
 keyword = {com} or {bias} or {adof} or {cdof} :l
   {com} value = {yes} or {no}
@@ -58,9 +58,9 @@ defined and examples of how they can be used to measure properties of
 a system.
 
 The temperature is calculated by the formula KE = DOF k T, where KE =
-total kinetic energy of all atoms both in the group and assigned to
-chunks (sum of 1/2 m v^2), DOF = the total number of degrees of
-freedom for those atoms, k = Boltzmann constant, and T = temperature.
+total kinetic energy of all atoms assigned to chunks (sum of 1/2 m
+v^2), DOF = the total number of degrees of freedom for those atoms, k
+= Boltzmann constant, and T = temperature.
 
 The DOF is calculated as N*adof + Nchunk*cdof, where N = number of
 atoms contributing to the KE, adof = degrees of freedom per atom, and
@@ -122,25 +122,26 @@ concept is somewhat ill-defined.  In some cases, you can use the
 {adof} and {cdof} keywords to adjust the calculated degress of freedom
 appropriately, as explained below.
 
-Note that this compute and the "fix ave/chunk temp"_fix_ave_chunk.html
-command can calculate different things.  This compute calculates the
-temperature for each chunk for a single snapshot.  Fix ave/chunk can
-do that but can time average those values over many snapshots, or it
-can compute a temperature as if the atoms in the chunk on different
-timesteps were collected together as one set of atoms to calculate
-their temperature.  This compute allows the center-of-mass velocity of
-each chunk to be subtracted before calculating the temperature; fix
-ave/chunk does not.
-
-Note that only atoms in the specified group contribute to the
-calculation.  The "compute chunk/atom"_compute_chunk_atom.html command
-defines its own group; atoms will have a chunk ID = 0 if they are not
-in that group, signifying they are not assigned to a chunk, and will
-thus also not contribute to this calculation.  You can specify the
-"all" group for this command if you simply want to include atoms with
-non-zero chunk IDs.
-
-The simplest way to output the pre-chunk results of the compute
+Note that the per-chunk temperature calulated by this compute and the
+"fix ave/chunk temp"_fix_ave_chunk.html command can be different.
+This compute calculates the temperature for each chunk for a single
+snapshot.  Fix ave/chunk can do that but can also time average those
+values over many snapshots, or it can compute a temperature as if the
+atoms in the chunk on different timesteps were collected together as
+one set of atoms to calculate their temperature.  This compute allows
+the center-of-mass velocity of each chunk to be subtracted before
+calculating the temperature; fix ave/chunk does not.
+
+IMPORTANT NOTE: Only atoms in the specified group contribute to the
+calculations performed by this compute.  The "compute
+chunk/atom"_compute_chunk_atom.html command defines its own group;
+atoms will have a chunk ID = 0 if they are not in that group,
+signifying they are not assigned to a chunk, and will thus also not
+contribute to this calculation.  You can specify the "all" group for
+this command if you simply want to include atoms with non-zero chunk
+IDs.
+
+The simplest way to output the per-chunk results of the compute
 temp/chunk calculation to a file is to use the "fix
 ave/time"_fix_ave_time.html command, for example:
 
-- 
GitLab


From 229534c216bae6ebc96fa4e691b4460c2a86e160 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 16 Feb 2015 17:52:59 +0000
Subject: [PATCH 244/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13120
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/compute_temp_chunk.cpp | 30 +++++++++++++++++-------------
 1 file changed, 17 insertions(+), 13 deletions(-)

diff --git a/src/compute_temp_chunk.cpp b/src/compute_temp_chunk.cpp
index 51f94107f2..fdd800f3a7 100644
--- a/src/compute_temp_chunk.cpp
+++ b/src/compute_temp_chunk.cpp
@@ -204,10 +204,6 @@ double ComputeTempChunk::compute_scalar()
   cchunk->compute_ichunk();
   int *ichunk = cchunk->ichunk;
 
-  // calculate COM velocity for each chunk
-
-  if (comflag && comstep != update->ntimestep) vcm_compute();
-
   // remove velocity bias
 
   if (biasflag) {
@@ -215,6 +211,11 @@ double ComputeTempChunk::compute_scalar()
     tbias->remove_bias_all();
   }
 
+  // calculate COM velocity for each chunk
+  // won't be invoked with bias also removed = 2 biases
+
+  if (comflag && comstep != update->ntimestep) vcm_compute();
+
   // calculate global temperature, optionally removing COM velocity
 
   double **v = atom->v;
@@ -311,10 +312,6 @@ void ComputeTempChunk::compute_vector()
   cchunk->compute_ichunk();
   int *ichunk = cchunk->ichunk;
 
-  // calculate COM velocity for each chunk
-
-  if (comflag && comstep != update->ntimestep) vcm_compute();
-
   // remove velocity bias
 
   if (biasflag) {
@@ -322,6 +319,11 @@ void ComputeTempChunk::compute_vector()
     tbias->remove_bias_all();
   }
 
+  // calculate COM velocity for each chunk
+  // won't be invoked with bias also removed = 2 biases
+
+  if (comflag && comstep != update->ntimestep) vcm_compute();
+
   // calculate KE tensor, optionally removing COM velocity
 
   double **v = atom->v;
@@ -397,11 +399,6 @@ void ComputeTempChunk::compute_array()
   if (nchunk > maxchunk) allocate();
   size_array_rows = nchunk;
 
-  // calculate COM velocity for each chunk whether comflag set or not
-  // needed by some values even if comflag not set
-
-  if (comstep != update->ntimestep) vcm_compute();
-
   // remove velocity bias
 
   if (biasflag) {
@@ -409,6 +406,13 @@ void ComputeTempChunk::compute_array()
     tbias->remove_bias_all();
   }
 
+  // calculate COM velocity for each chunk whether comflag set or not
+  //   needed by some values even if comflag not set
+  // important to do this after velocity bias is removed
+  //   otherwise per-chunk values that use both v and vcm will be inconsistent
+
+  if (comstep != update->ntimestep) vcm_compute();
+
   // compute each value
 
   for (int i = 0; i < nvalues; i++) {
-- 
GitLab


From b74b3ad4861d8122eedda596584237c57efb72d2 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 16 Feb 2015 17:58:01 +0000
Subject: [PATCH 245/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13121
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index 2b351330e1..aeae7582d8 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "13 Feb 2015"
+#define LAMMPS_VERSION "16 Feb 2015"
-- 
GitLab


From b142613a0e87ea84d8f8664913b84f1a246cfd50 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 16 Feb 2015 17:58:03 +0000
Subject: [PATCH 246/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13122
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index 70cd7af176..0a039536a0 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="13 Feb 2015 version">
+<META NAME="docnumber" CONTENT="16 Feb 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>13 Feb 2015 version 
+<CENTER><H4>16 Feb 2015 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index 2292a80148..5d91d09294 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="13 Feb 2015 version">
+<META NAME="docnumber" CONTENT="16 Feb 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-13 Feb 2015 version :c,h4
+16 Feb 2015 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From 3f2e98590083ca942b22776b367cdd078d22fb0b Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 16 Feb 2015 18:00:31 +0000
Subject: [PATCH 247/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13124
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/fix_ave_chunk.html | 16 ++++++++--------
 doc/fix_ave_chunk.txt  | 16 ++++++++--------
 2 files changed, 16 insertions(+), 16 deletions(-)

diff --git a/doc/fix_ave_chunk.html b/doc/fix_ave_chunk.html
index 6d9d15da7b..678a05d819 100644
--- a/doc/fix_ave_chunk.html
+++ b/doc/fix_ave_chunk.html
@@ -233,14 +233,14 @@ they are used in the above formula for KE, by using the <I>bias</I>
 keyword.  This allows, for example, a thermal temperature to be
 computed after removal of a flow velocity profile.
 </P>
-<P>Note that this fix and the <A HREF = "compute_temp_chunk.html">compute
-temp/chunk</A> command can calculate different
-things.  The compute calculates the temperature for each chunk for a
-single snapshot.  This fix can do that but can time average those
-values over many snapshots, or it can compute a temperature as if the
-atoms in the chunk on different timesteps were collected together as
-one set of atoms to calculate their temperature.  The compute allows
-the center-of-mass velocity of each chunk to be subtracted before
+<P>Note that the per-chunk temperature calculated by this fix and the
+<A HREF = "compute_temp_chunk.html">compute temp/chunk</A> command can be different.
+The compute calculates the temperature for each chunk for a single
+snapshot.  This fix can do that but can also time average those values
+over many snapshots, or it can compute a temperature as if the atoms
+in the chunk on different timesteps were collected together as one set
+of atoms to calculate their temperature.  The compute allows the
+center-of-mass velocity of each chunk to be subtracted before
 calculating the temperature; this fix does not.
 </P>
 <P>If a value begins with "c_", a compute ID must follow which has been
diff --git a/doc/fix_ave_chunk.txt b/doc/fix_ave_chunk.txt
index bc845a0270..25898b372b 100644
--- a/doc/fix_ave_chunk.txt
+++ b/doc/fix_ave_chunk.txt
@@ -219,14 +219,14 @@ they are used in the above formula for KE, by using the {bias}
 keyword.  This allows, for example, a thermal temperature to be
 computed after removal of a flow velocity profile.
 
-Note that this fix and the "compute
-temp/chunk"_compute_temp_chunk.html command can calculate different
-things.  The compute calculates the temperature for each chunk for a
-single snapshot.  This fix can do that but can time average those
-values over many snapshots, or it can compute a temperature as if the
-atoms in the chunk on different timesteps were collected together as
-one set of atoms to calculate their temperature.  The compute allows
-the center-of-mass velocity of each chunk to be subtracted before
+Note that the per-chunk temperature calculated by this fix and the
+"compute temp/chunk"_compute_temp_chunk.html command can be different.
+The compute calculates the temperature for each chunk for a single
+snapshot.  This fix can do that but can also time average those values
+over many snapshots, or it can compute a temperature as if the atoms
+in the chunk on different timesteps were collected together as one set
+of atoms to calculate their temperature.  The compute allows the
+center-of-mass velocity of each chunk to be subtracted before
 calculating the temperature; this fix does not.
 
 If a value begins with "c_", a compute ID must follow which has been
-- 
GitLab


From f300f2367ed0e55af5f06503c90c3d027bd9e825 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 19 Feb 2015 18:19:46 +0000
Subject: [PATCH 248/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13125
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/PERI/fix_peri_neigh.cpp           | 1 +
 src/USER-COLVARS/README               | 2 +-
 src/USER-COLVARS/colvarproxy_lammps.h | 2 +-
 src/fix_ave_chunk.cpp                 | 2 ++
 4 files changed, 5 insertions(+), 2 deletions(-)

diff --git a/src/PERI/fix_peri_neigh.cpp b/src/PERI/fix_peri_neigh.cpp
index 1b79a4c60b..a26507ae54 100644
--- a/src/PERI/fix_peri_neigh.cpp
+++ b/src/PERI/fix_peri_neigh.cpp
@@ -346,6 +346,7 @@ void FixPeriNeigh::setup(int vflag)
       else vfrac_scale = 1.0;
 
       // for PMB, influence = 1.0, otherwise invoke influence function
+
       if (isPMB) 
         wvolume[i] += 1.0 * rsq0 * vfrac[j] * vfrac_scale; 
       else if (isLPS)
diff --git a/src/USER-COLVARS/README b/src/USER-COLVARS/README
index 20551986cd..759556aeb5 100644
--- a/src/USER-COLVARS/README
+++ b/src/USER-COLVARS/README
@@ -46,4 +46,4 @@ The person who created this package is Axel Kohlmeyer at Temple U
 
 ---------------------------------
 
-Version: 2014-08-13
+Version: 2015-01-08
diff --git a/src/USER-COLVARS/colvarproxy_lammps.h b/src/USER-COLVARS/colvarproxy_lammps.h
index 7bb06e1648..638677c58e 100644
--- a/src/USER-COLVARS/colvarproxy_lammps.h
+++ b/src/USER-COLVARS/colvarproxy_lammps.h
@@ -15,7 +15,7 @@
 #include <iostream>
 
 #ifndef COLVARPROXY_VERSION
-#define COLVARPROXY_VERSION "2014-10-29"
+#define COLVARPROXY_VERSION "2015-01-19"
 #endif
 
 /* struct for packed data communication of coordinates and forces. */
diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp
index 74380d96e3..9d069bcf6e 100644
--- a/src/fix_ave_chunk.cpp
+++ b/src/fix_ave_chunk.cpp
@@ -11,7 +11,9 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "stdlib.h"
 #include "string.h"
+#include "unistd.h"
 #include "fix_ave_chunk.h"
 #include "atom.h"
 #include "update.h"
-- 
GitLab


From 067833cf074c9783f0dfafb1d8d40571bf390109 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 19 Feb 2015 18:20:52 +0000
Subject: [PATCH 249/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13126
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 lib/colvars/colvar.cpp               |   8 +-
 lib/colvars/colvar.h                 |   2 +-
 lib/colvars/colvaratoms.cpp          |   9 +-
 lib/colvars/colvaratoms.h            |   3 +
 lib/colvars/colvarbias_abf.cpp       | 115 ++++++++++---
 lib/colvars/colvarbias_abf.h         |   9 +-
 lib/colvars/colvarbias_meta.cpp      |  18 +-
 lib/colvars/colvarbias_meta.h        |   4 +-
 lib/colvars/colvarcomp.h             |   4 +-
 lib/colvars/colvarcomp_angles.cpp    |   9 -
 lib/colvars/colvarcomp_coordnums.cpp |  79 ++++-----
 lib/colvars/colvarcomp_distances.cpp |  63 +++++--
 lib/colvars/colvarcomp_protein.cpp   |  12 +-
 lib/colvars/colvargrid.cpp           |   8 +-
 lib/colvars/colvargrid.h             | 249 +++++++++++++++++----------
 lib/colvars/colvarmodule.cpp         | 152 ++++++++--------
 lib/colvars/colvarmodule.h           |  23 ++-
 lib/colvars/colvarparse.cpp          |  36 ++--
 lib/colvars/colvarparse.h            |  56 +++---
 lib/colvars/colvarproxy.h            |  89 ++++++++--
 lib/colvars/colvartypes.h            |   1 -
 21 files changed, 593 insertions(+), 356 deletions(-)

diff --git a/lib/colvars/colvar.cpp b/lib/colvars/colvar.cpp
index 852cc7984e..8f0850c0ff 100644
--- a/lib/colvars/colvar.cpp
+++ b/lib/colvars/colvar.cpp
@@ -177,7 +177,7 @@ colvar::colvar(std::string const &conf)
       cvm::error("Could not parse scripted colvar type.");
       return;
     }
-    x_reported.type (x.type());
+    x_reported.type(x.type());
     cvm::log(std::string("Expecting colvar value of type ")
       + colvarvalue::type_desc(x.type()));
 
@@ -987,7 +987,9 @@ void colvar::calc()
     }
   }
 
-  if (tasks[task_system_force]) {
+  if (tasks[task_system_force] && !tasks[task_extended_lagrangian]) {
+    // If extended Lagrangian is enabled, system force calculation is trivial
+    // and done together with integration of the extended coordinate.
 
     if (tasks[task_scripted]) {
       // TODO see if this could reasonably be done in a generic way
@@ -1594,7 +1596,7 @@ int colvar::write_output_files()
     if (acf.size()) {
       cvm::log("Writing acf to file \""+acf_outfile+"\".\n");
 
-      std::ofstream acf_os(acf_outfile.c_str());
+      cvm::ofstream acf_os(acf_outfile.c_str());
       if (! acf_os.good()) {
         cvm::error("Cannot open file \""+acf_outfile+"\".\n", FILE_ERROR);
       }
diff --git a/lib/colvars/colvar.h b/lib/colvars/colvar.h
index bb7d70d09c..2a9abb9d47 100644
--- a/lib/colvars/colvar.h
+++ b/lib/colvars/colvar.h
@@ -457,7 +457,7 @@ protected:
   /// Timesteps to skip between two values in the running average series
   size_t         runave_stride;
   /// Name of the file to write the running average
-  std::ofstream  runave_os;
+  cvm::ofstream  runave_os;
   /// Current value of the running average
   colvarvalue    runave;
   /// Current value of the square deviation from the running average
diff --git a/lib/colvars/colvaratoms.cpp b/lib/colvars/colvaratoms.cpp
index bd8c50ee34..99f63c5af6 100644
--- a/lib/colvars/colvaratoms.cpp
+++ b/lib/colvars/colvaratoms.cpp
@@ -315,21 +315,24 @@ int cvm::atom_group::parse(std::string const &conf,
 #endif
 
   if (!b_dummy) {
+
+    // calculate total mass (TODO: this is the step that most needs deferred re-initialization)
     this->total_mass = 0.0;
     for (cvm::atom_iter ai = this->begin();
          ai != this->end(); ai++) {
       this->total_mass += ai->mass;
     }
-  }
 
-  if (!b_dummy) {
+    // whether these atoms will ever receive forces or not
     bool enable_forces = true;
     // disableForces is deprecated
     if (get_keyval(group_conf, "enableForces", enable_forces, true, mode)) {
       noforce = !enable_forces;
     } else {
-      get_keyval(group_conf, "disableForces", noforce, false, mode);
+      get_keyval(group_conf, "disableForces", noforce, false, colvarparse::parse_silent);
     }
+
+    get_keyval(group_conf, "weights", weights, weights, colvarparse::parse_silent);
   }
 
   // FITTING OPTIONS
diff --git a/lib/colvars/colvaratoms.h b/lib/colvars/colvaratoms.h
index 5a44d106cb..d950ffb7ac 100644
--- a/lib/colvars/colvaratoms.h
+++ b/lib/colvars/colvaratoms.h
@@ -139,6 +139,9 @@ public:
   /// Allocates and populates the sorted list of atom ids
   int create_sorted_ids(void);
 
+  /// List of user-defined weights to be used by certain CVCs
+  std::vector<cvm::real> weights;
+
 
   /// \brief When updating atomic coordinates, translate them to align with the
   /// center of mass of the reference coordinates
diff --git a/lib/colvars/colvarbias_abf.cpp b/lib/colvars/colvarbias_abf.cpp
index 543be6a95f..d9a56794fd 100644
--- a/lib/colvars/colvarbias_abf.cpp
+++ b/lib/colvars/colvarbias_abf.cpp
@@ -76,6 +76,8 @@ colvarbias_abf::colvarbias_abf(std::string const &conf, char const *key)
 
       if (!colvars[i]->tasks[colvar::task_extended_lagrangian]) {
         // request computation of Jacobian force
+        // ultimately, will be done regardless of extended Lagrangian
+        // and colvar should then just report zero Jacobian force
         colvars[i]->enable(colvar::task_Jacobian_force);
 
         // request Jacobian force as part as system force
@@ -116,7 +118,11 @@ colvarbias_abf::colvarbias_abf(std::string const &conf, char const *key)
   force = new cvm::real [colvars.size()];
 
   // Construct empty grids based on the colvars
-  samples   = new colvar_grid_count    (colvars);
+  if (cvm::debug()) {
+    cvm::log("Allocating count and free energy gradient grids.\n");
+  }
+
+  samples   = new colvar_grid_count(colvars);
   gradients = new colvar_grid_gradient(colvars);
   gradients->samples = samples;
   samples->has_parent_data = true;
@@ -124,7 +130,7 @@ colvarbias_abf::colvarbias_abf(std::string const &conf, char const *key)
   // For shared ABF, we store a second set of grids.
   // This used to be only if "shared" was defined,
   // but now we allow calling share externally (e.g. from Tcl).
-  last_samples   = new colvar_grid_count    (colvars);
+  last_samples   = new colvar_grid_count(colvars);
   last_gradients = new colvar_grid_gradient(colvars);
   last_gradients->samples = last_samples;
   last_samples->has_parent_data = true;
@@ -260,9 +266,9 @@ cvm::real colvarbias_abf::update()
   }
   if (b_history_files && (cvm::step_absolute() % history_freq) == 0) {
     cvm::log("ABFHISTORYFILE "+cvm::to_str(cvm::step_absolute()));
-    // append to existing file only if cvm::step_absolute() > 0
+    // file already exists iff cvm::step_relative() > 0
     // otherwise, backup and replace
-    write_gradients_samples(output_prefix + ".hist", (cvm::step_absolute() > 0));
+    write_gradients_samples(output_prefix + ".hist", (cvm::step_relative() > 0));
   }
 
   if (shared_on && shared_last_step >= 0 && cvm::step_absolute() % shared_freq == 0) {
@@ -365,28 +371,32 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool app
   std::string  gradients_out_name = prefix + ".grad";
   std::ios::openmode mode = (append ? std::ios::app : std::ios::out);
 
-  std::ofstream samples_os;
-  std::ofstream gradients_os;
+  cvm::ofstream samples_os;
+  cvm::ofstream gradients_os;
 
   if (!append) cvm::backup_file(samples_out_name.c_str());
   samples_os.open(samples_out_name.c_str(), mode);
-  if (!samples_os.good()) cvm::error("Error opening ABF samples file " + samples_out_name + " for writing");
+  if (!samples_os.is_open()) {
+    cvm::error("Error opening ABF samples file " + samples_out_name + " for writing");
+  }
   samples->write_multicol(samples_os);
   samples_os.close();
 
   if (!append) cvm::backup_file(gradients_out_name.c_str());
   gradients_os.open(gradients_out_name.c_str(), mode);
-  if (!gradients_os.good())	cvm::error("Error opening ABF gradient file " + gradients_out_name + " for writing");
+  if (!gradients_os.is_open()) {
+    cvm::error("Error opening ABF gradient file " + gradients_out_name + " for writing");
+  }
   gradients->write_multicol(gradients_os);
   gradients_os.close();
 
   if (colvars.size() == 1) {
     std::string  pmf_out_name = prefix + ".pmf";
     if (!append) cvm::backup_file(pmf_out_name.c_str());
-    std::ofstream pmf_os;
+    cvm::ofstream pmf_os;
     // Do numerical integration and output a PMF
     pmf_os.open(pmf_out_name.c_str(), mode);
-    if (!pmf_os.good())	cvm::error("Error opening pmf file " + pmf_out_name + " for writing");
+    if (!pmf_os.is_open())	cvm::error("Error opening pmf file " + pmf_out_name + " for writing");
     gradients->write_1D_integral(pmf_os);
     pmf_os << std::endl;
     pmf_os.close();
@@ -428,13 +438,13 @@ void colvarbias_abf::read_gradients_samples()
 
     cvm::log("Reading sample count from " + samples_in_name + " and gradients from " + gradients_in_name);
     is.open(samples_in_name.c_str());
-    if (!is.good()) cvm::error("Error opening ABF samples file " + samples_in_name + " for reading");
+    if (!is.is_open()) cvm::error("Error opening ABF samples file " + samples_in_name + " for reading");
     samples->read_multicol(is, true);
     is.close();
     is.clear();
 
     is.open(gradients_in_name.c_str());
-    if (!is.good())	cvm::error("Error opening ABF gradient file " + gradients_in_name + " for reading");
+    if (!is.is_open())	cvm::error("Error opening ABF gradient file " + gradients_in_name + " for reading");
     gradients->read_multicol(is, true);
     is.close();
   }
@@ -550,13 +560,41 @@ colvarbias_histogram::colvarbias_histogram(std::string const &conf, char const *
   : colvarbias(conf, key),
     grid(NULL), out_name("")
 {
-  get_keyval(conf, "outputfreq", output_freq, cvm::restart_out_freq);
+  get_keyval(conf, "outputFreq", output_freq, cvm::restart_out_freq);
+  /// with VMD, this may not be an error
+  // if ( output_freq == 0 ) {
+  //   cvm::error("User required histogram with zero output frequency");
+  // }
+
+  {
+    colvar_array_size = 1;
+    bool colvar_array = false;
+    if (get_keyval(conf, "sumVectorColvars", colvar_array, colvar_array)) {
+      size_t i;
+      for (i = 0; i < colvars.size(); i++) {
+        if (colvars[i]->value().type() == colvarvalue::type_vector) {
+          if (colvar_array_size == 1) {
+            colvar_array_size = colvars[i]->value().size();
+          } else {
+            if (colvar_array_size != colvars[i]->value().size()) {
+              cvm::error("Error: trying to combine vector colvars of different lengths.\n", INPUT_ERROR);
+            }
+          }
+        }
+      }
+    }
+  }
 
-  if ( output_freq == 0 ) {
-    cvm::error("User required histogram with zero output frequency");
+  grid = new colvar_grid_count();
+  {
+    std::string grid_conf;
+    if (key_lookup(conf, "grid", grid_conf)) {
+      grid->parse_params(grid_conf);
+    } else {
+      grid->init_from_colvars(colvars);
+    }
   }
 
-  grid   = new colvar_grid_count    (colvars);
   bin.assign(colvars.size(), 0);
 
   cvm::log("Finished histogram setup.\n");
@@ -565,7 +603,8 @@ colvarbias_histogram::colvarbias_histogram(std::string const &conf, char const *
 /// Destructor
 colvarbias_histogram::~colvarbias_histogram()
 {
-  if (grid_os.good())	grid_os.close();
+  if (grid_os.is_open())
+    grid_os.close();
 
   if (grid) {
     delete grid;
@@ -579,7 +618,10 @@ colvarbias_histogram::~colvarbias_histogram()
 /// Update the grid
 cvm::real colvarbias_histogram::update()
 {
-  if (cvm::debug()) cvm::log("Updating Grid bias " + this->name);
+
+  if (cvm::debug()) {
+    cvm::log("Updating histogram bias " + this->name);
+  }
 
   // At the first timestep, we need to assign out_name since
   // output_prefix is unset during the constructor
@@ -589,22 +631,49 @@ cvm::real colvarbias_histogram::update()
     cvm::log("Histogram " + this->name + " will be written to file \"" + out_name + "\"");
   }
 
-  for (size_t i=0; i<colvars.size(); i++) {
-    bin[i] = grid->current_bin_scalar(i);
+
+  bin.assign(colvars.size(), 0);
+
+  {
+    // update indices for all scalar values
+    size_t i;
+    for (i = 0; i < colvars.size(); i++) {
+      if (colvars[i]->value().type() == colvarvalue::type_scalar) {
+        bin[i] = grid->value_to_bin_scalar(colvars[i]->value(), i);
+      }
+    }
   }
 
-  if ( grid->index_ok(bin) ) {	  // Only within bounds of the grid...
-    grid->incr_count(bin);
+  if (colvar_array_size > 1) {
+    // update indices for all vector/array values
+    size_t iv, i;
+    for (iv = 0; iv < colvar_array_size; iv++) {
+      for (i = 0; i < colvars.size(); i++) {
+        if (colvars[i]->value().type() == colvarvalue::type_vector) {
+          bin[i] = grid->value_to_bin_scalar(colvars[i]->value().vector1d_value[iv], i);
+        }
+      }
+      if (grid->index_ok(bin)) {
+        // Only within bounds of the grid...
+        grid->incr_count(bin);
+      }
+    }
+  } else {
+    if (grid->index_ok(bin)) {
+      // Only within bounds of the grid...
+      grid->incr_count(bin);
+    }
   }
 
   if (output_freq && (cvm::step_absolute() % output_freq) == 0) {
     if (cvm::debug()) cvm::log("Histogram bias trying to write grid to disk");
 
     grid_os.open(out_name.c_str());
-    if (!grid_os.good()) cvm::error("Error opening histogram file " + out_name + " for writing");
+    if (!grid_os.is_open()) cvm::error("Error opening histogram file " + out_name + " for writing");
     grid->write_multicol(grid_os);
     grid_os.close();
   }
+
   return 0.0; // no bias energy for histogram
 }
 
diff --git a/lib/colvars/colvarbias_abf.h b/lib/colvars/colvarbias_abf.h
index f9f6cb702b..c1e3a1fb31 100644
--- a/lib/colvars/colvarbias_abf.h
+++ b/lib/colvars/colvarbias_abf.h
@@ -1,3 +1,4 @@
+// -*- c++ -*-
 /************************************************************************
  * Headers for the ABF and histogram biases                             *
  ************************************************************************/
@@ -100,7 +101,7 @@ public:
 
   cvm::real update();
 
-private:
+protected:
 
   /// n-dim histogram
   colvar_grid_count    *grid;
@@ -108,8 +109,12 @@ private:
   std::string	  out_name;
 
   int		  output_freq;
+
+  /// If one or more of the variables are \link type_vector \endlink, treat them as arrays of this length
+  size_t colvar_array_size;
+
   void		  write_grid();
-  std::ofstream	  grid_os;  /// Stream for writing grid to disk
+  cvm::ofstream	  grid_os;  /// Stream for writing grid to disk
 
   std::istream& read_restart(std::istream&);
   std::ostream& write_restart(std::ostream&);
diff --git a/lib/colvars/colvarbias_meta.cpp b/lib/colvars/colvarbias_meta.cpp
index e8e104366b..0276359f0d 100644
--- a/lib/colvars/colvarbias_meta.cpp
+++ b/lib/colvars/colvarbias_meta.cpp
@@ -86,7 +86,7 @@ colvarbias_meta::colvarbias_meta(std::string const &conf, char const *key)
       colvars[i]->enable(colvar::task_grid);
     }
 
-    hills_energy           = new colvar_grid_scalar   (colvars);
+    hills_energy           = new colvar_grid_scalar(colvars);
     hills_energy_gradients = new colvar_grid_gradient(colvars);
   } else {
     rebin_grids = false;
@@ -430,11 +430,11 @@ cvm::real colvarbias_meta::update()
 
         new_hills_energy->lower_boundaries = new_lower_boundaries;
         new_hills_energy->upper_boundaries = new_upper_boundaries;
-        new_hills_energy->create(new_sizes, 0.0, 1);
+        new_hills_energy->setup(new_sizes, 0.0, 1);
 
         new_hills_energy_gradients->lower_boundaries = new_lower_boundaries;
         new_hills_energy_gradients->upper_boundaries = new_upper_boundaries;
-        new_hills_energy_gradients->create(new_sizes, 0.0, colvars.size());
+        new_hills_energy_gradients->setup(new_sizes, 0.0, colvars.size());
 
         new_hills_energy->map_grid(*hills_energy);
         new_hills_energy_gradients->map_grid(*hills_energy_gradients);
@@ -746,6 +746,8 @@ void colvarbias_meta::calc_hills_force(size_t const &i,
     break;
 
   case colvarvalue::type_notset:
+  case colvarvalue::type_all:
+  default:
     break;
   }
 }
@@ -959,7 +961,7 @@ void colvarbias_meta::update_replicas_registry()
         (replicas.back())->comm = multiple_replicas;
 
         if (use_grids) {
-          (replicas.back())->hills_energy           = new colvar_grid_scalar   (colvars);
+          (replicas.back())->hills_energy           = new colvar_grid_scalar(colvars);
           (replicas.back())->hills_energy_gradients = new colvar_grid_gradient(colvars);
         }
       }
@@ -1552,7 +1554,7 @@ void colvarbias_meta::write_pmf()
 {
   // allocate a new grid to store the pmf
   colvar_grid_scalar *pmf = new colvar_grid_scalar(*hills_energy);
-  pmf->create();
+  pmf->setup();
 
   std::string fes_file_name_prefix(cvm::output_prefix);
 
@@ -1582,7 +1584,7 @@ void colvarbias_meta::write_pmf()
                                         "."+cvm::to_str(cvm::step_absolute()) : "") +
                                        ".pmf");
       cvm::backup_file(fes_file_name.c_str());
-      std::ofstream fes_os(fes_file_name.c_str());
+      cvm::ofstream fes_os(fes_file_name.c_str());
       pmf->write_multicol(fes_os);
       fes_os.close();
     }
@@ -1606,7 +1608,7 @@ void colvarbias_meta::write_pmf()
                                       "."+cvm::to_str(cvm::step_absolute()) : "") +
                                      ".pmf");
     cvm::backup_file(fes_file_name.c_str());
-    std::ofstream fes_os(fes_file_name.c_str());
+    cvm::ofstream fes_os(fes_file_name.c_str());
     pmf->write_multicol(fes_os);
     fes_os.close();
   }
@@ -1621,7 +1623,7 @@ void colvarbias_meta::write_replica_state_file()
   // write down also the restart for the other replicas: TODO: this
   // is duplicated code, that could be cleaned up later
   cvm::backup_file(replica_state_file.c_str());
-  std::ofstream rep_state_os(replica_state_file.c_str());
+  cvm::ofstream rep_state_os(replica_state_file.c_str());
   if (!rep_state_os.good())
     cvm::fatal_error("Error: in opening file \""+
                       replica_state_file+"\" for writing.\n");
diff --git a/lib/colvars/colvarbias_meta.h b/lib/colvars/colvarbias_meta.h
index de5b6d2622..e2f175ad92 100644
--- a/lib/colvars/colvarbias_meta.h
+++ b/lib/colvars/colvarbias_meta.h
@@ -61,7 +61,7 @@ protected:
   /// Write the hill logfile
   bool           b_hills_traj;
   /// Logfile of hill management (creation and deletion)
-  std::ofstream  hills_traj_os;
+  cvm::ofstream  hills_traj_os;
 
   /// \brief List of hills used on this bias (total); if a grid is
   /// employed, these don't need to be updated at every time step
@@ -223,7 +223,7 @@ protected:
   std::string            replica_hills_file;
 
   /// \brief Output stream corresponding to replica_hills_file
-  std::ofstream          replica_hills_os;
+  cvm::ofstream          replica_hills_os;
 
   /// Position within replica_hills_file (when reading it)
   int                    replica_hills_file_pos;
diff --git a/lib/colvars/colvarcomp.h b/lib/colvars/colvarcomp.h
index 69348da364..62bd8a274e 100644
--- a/lib/colvars/colvarcomp.h
+++ b/lib/colvars/colvarcomp.h
@@ -815,8 +815,6 @@ class colvar::h_bond
   : public colvar::cvc
 {
 protected:
-  /// Atoms involved in the component
-  cvm::atom     acceptor, donor;
   /// \brief "Cutoff" distance between acceptor and donor
   cvm::real     r0;
   /// Integer exponent of the function numerator
@@ -1141,6 +1139,8 @@ class colvar::cartesian
 protected:
   /// Atom group
   cvm::atom_group atoms;
+  /// Which Cartesian coordinates to include
+  std::vector<size_t> axes;
 public:
   cartesian(std::string const &conf);
   cartesian();
diff --git a/lib/colvars/colvarcomp_angles.cpp b/lib/colvars/colvarcomp_angles.cpp
index b300417598..726b6befcc 100644
--- a/lib/colvars/colvarcomp_angles.cpp
+++ b/lib/colvars/colvarcomp_angles.cpp
@@ -54,10 +54,6 @@ colvar::angle::angle()
 
 void colvar::angle::calc_value()
 {
-  group1.read_positions();
-  group2.read_positions();
-  group3.read_positions();
-
   cvm::atom_pos const g1_pos = group1.center_of_mass();
   cvm::atom_pos const g2_pos = group2.center_of_mass();
   cvm::atom_pos const g3_pos = group3.center_of_mass();
@@ -215,11 +211,6 @@ colvar::dihedral::dihedral()
 
 void colvar::dihedral::calc_value()
 {
-  group1.read_positions();
-  group2.read_positions();
-  group3.read_positions();
-  group4.read_positions();
-
   cvm::atom_pos const g1_pos = group1.center_of_mass();
   cvm::atom_pos const g2_pos = group2.center_of_mass();
   cvm::atom_pos const g3_pos = group3.center_of_mass();
diff --git a/lib/colvars/colvarcomp_coordnums.cpp b/lib/colvars/colvarcomp_coordnums.cpp
index d6509aedc0..7541c8bb23 100644
--- a/lib/colvars/colvarcomp_coordnums.cpp
+++ b/lib/colvars/colvarcomp_coordnums.cpp
@@ -62,8 +62,8 @@ cvm::real colvar::coordnum::switching_function(cvm::rvector const &r0_vec,
   if (calculate_gradients) {
     cvm::real const dFdl2 = (1.0/(1.0-xd))*(en2*(xn/l2) - func*ed2*(xd/l2))*(-1.0);
     cvm::rvector const dl2dx((2.0/(r0_vec.x*r0_vec.x))*diff.x,
-                              (2.0/(r0_vec.y*r0_vec.y))*diff.y,
-                              (2.0/(r0_vec.z*r0_vec.z))*diff.z);
+                             (2.0/(r0_vec.y*r0_vec.y))*diff.y,
+                             (2.0/(r0_vec.z*r0_vec.z))*diff.z);
     A1.grad += (-1.0)*dFdl2*dl2dx;
     A2.grad +=        dFdl2*dl2dx;
   }
@@ -134,10 +134,10 @@ void colvar::coordnum::calc_value()
 
     if (b_anisotropic) {
       for (cvm::atom_iter ai1 = group1.begin(); ai1 != group1.end(); ai1++)
-        x.real_value += switching_function<false> (r0_vec, en, ed, *ai1, group2_com_atom);
+        x.real_value += switching_function<false>(r0_vec, en, ed, *ai1, group2_com_atom);
     } else {
       for (cvm::atom_iter ai1 = group1.begin(); ai1 != group1.end(); ai1++)
-        x.real_value += switching_function<false> (r0, en, ed, *ai1, group2_com_atom);
+        x.real_value += switching_function<false>(r0, en, ed, *ai1, group2_com_atom);
     }
 
   } else {
@@ -145,12 +145,12 @@ void colvar::coordnum::calc_value()
     if (b_anisotropic) {
       for (cvm::atom_iter ai1 = group1.begin(); ai1 != group1.end(); ai1++)
         for (cvm::atom_iter ai2 = group2.begin(); ai2 != group2.end(); ai2++) {
-          x.real_value += switching_function<false> (r0_vec, en, ed, *ai1, *ai2);
+          x.real_value += switching_function<false>(r0_vec, en, ed, *ai1, *ai2);
         }
     } else {
       for (cvm::atom_iter ai1 = group1.begin(); ai1 != group1.end(); ai1++)
         for (cvm::atom_iter ai2 = group2.begin(); ai2 != group2.end(); ai2++) {
-          x.real_value += switching_function<false> (r0, en, ed, *ai1, *ai2);
+          x.real_value += switching_function<false>(r0, en, ed, *ai1, *ai2);
         }
     }
   }
@@ -168,10 +168,10 @@ void colvar::coordnum::calc_gradients()
 
     if (b_anisotropic) {
       for (cvm::atom_iter ai1 = group1.begin(); ai1 != group1.end(); ai1++)
-        switching_function<true> (r0_vec, en, ed, *ai1, group2_com_atom);
+        switching_function<true>(r0_vec, en, ed, *ai1, group2_com_atom);
     } else {
       for (cvm::atom_iter ai1 = group1.begin(); ai1 != group1.end(); ai1++)
-        switching_function<true> (r0, en, ed, *ai1, group2_com_atom);
+        switching_function<true>(r0, en, ed, *ai1, group2_com_atom);
     }
 
     group2.set_weighted_gradient(group2_com_atom.grad);
@@ -181,27 +181,15 @@ void colvar::coordnum::calc_gradients()
     if (b_anisotropic) {
       for (cvm::atom_iter ai1 = group1.begin(); ai1 != group1.end(); ai1++)
         for (cvm::atom_iter ai2 = group2.begin(); ai2 != group2.end(); ai2++) {
-          switching_function<true> (r0_vec, en, ed, *ai1, *ai2);
+          switching_function<true>(r0_vec, en, ed, *ai1, *ai2);
         }
     } else {
       for (cvm::atom_iter ai1 = group1.begin(); ai1 != group1.end(); ai1++)
         for (cvm::atom_iter ai2 = group2.begin(); ai2 != group2.end(); ai2++) {
-          switching_function<true> (r0, en, ed, *ai1, *ai2);
+          switching_function<true>(r0, en, ed, *ai1, *ai2);
         }
     }
   }
-
-  //   if (cvm::debug()) {
-  //     for (size_t i = 0; i < group1.size(); i++) {
-  //       cvm::log("atom["+cvm::to_str (group1[i].id+1)+"] gradient: "+
-  //                 cvm::to_str (group1[i].grad)+"\n");
-  //     }
-
-  //     for (size_t i = 0; i < group2.size(); i++) {
-  //       cvm::log("atom["+cvm::to_str (group2[i].id+1)+"] gradient: "+
-  //                 cvm::to_str (group2[i].grad)+"\n");
-  //     }
-  //   }
 }
 
 void colvar::coordnum::apply_force(colvarvalue const &force)
@@ -234,8 +222,8 @@ colvar::h_bond::h_bond(std::string const &conf)
     cvm::fatal_error("Error: either acceptor or donor undefined.\n");
   }
 
-  acceptor = cvm::atom(a_num);
-  donor    = cvm::atom(d_num);
+  cvm::atom acceptor = cvm::atom(a_num);
+  cvm::atom donor    = cvm::atom(d_num);
   atom_groups.push_back(new cvm::atom_group);
   atom_groups[0]->add_atom(acceptor);
   atom_groups[0]->add_atom(donor);
@@ -253,12 +241,10 @@ colvar::h_bond::h_bond(std::string const &conf)
 }
 
 
-colvar::h_bond::h_bond(cvm::atom const &acceptor_i,
-                        cvm::atom const &donor_i,
-                        cvm::real r0_i, int en_i, int ed_i)
-  : acceptor(acceptor_i),
-    donor(donor_i),
-    r0(r0_i), en(en_i), ed(ed_i)
+colvar::h_bond::h_bond(cvm::atom const &acceptor,
+                       cvm::atom const &donor,
+                       cvm::real r0_i, int en_i, int ed_i)
+  : r0(r0_i), en(en_i), ed(ed_i)
 {
   function_type = "h_bond";
   x.type(colvarvalue::type_scalar);
@@ -278,30 +264,25 @@ colvar::h_bond::h_bond()
 
 colvar::h_bond::~h_bond()
 {
-  for (unsigned int i=0; i<atom_groups.size(); i++) {
-    delete atom_groups[i];
-  }
+  delete atom_groups[0];
 }
 
 
 void colvar::h_bond::calc_value()
 {
-  x.real_value = colvar::coordnum::switching_function<false> (r0, en, ed, acceptor, donor);
+  x.real_value = colvar::coordnum::switching_function<false>(r0, en, ed, (*atom_groups[0])[0], (*atom_groups[0])[1]);
 }
 
 
 void colvar::h_bond::calc_gradients()
 {
-  colvar::coordnum::switching_function<true> (r0, en, ed, acceptor, donor);
-  (*atom_groups[0])[0].grad = acceptor.grad;
-  (*atom_groups[0])[1].grad = donor.grad;
+  colvar::coordnum::switching_function<true>(r0, en, ed, (*atom_groups[0])[0], (*atom_groups[0])[1]);
 }
 
 
 void colvar::h_bond::apply_force(colvarvalue const &force)
 {
-  acceptor.apply_force(force.real_value * acceptor.grad);
-  donor.apply_force    (force.real_value * donor.grad);
+  (atom_groups[0])->apply_colvar_force(force);
 }
 
 
@@ -339,23 +320,27 @@ colvar::selfcoordnum::selfcoordnum()
 void colvar::selfcoordnum::calc_value()
 {
   x.real_value = 0.0;
-
-  for (size_t i = 0; i < group1.size() - 1; i++)
-    for (size_t j = i + 1; j < group1.size(); j++)
-      x.real_value += colvar::coordnum::switching_function<false> (r0, en, ed, group1[i], group1[j]);
+  for (size_t i = 0; i < group1.size() - 1; i++) {
+    for (size_t j = i + 1; j < group1.size(); j++) {
+      x.real_value += colvar::coordnum::switching_function<false>(r0, en, ed, group1[i], group1[j]);
+    }
+  }
 }
 
 
 void colvar::selfcoordnum::calc_gradients()
 {
-  for (size_t i = 0; i < group1.size() - 1; i++)
-    for (size_t j = i + 1; j < group1.size(); j++)
-      colvar::coordnum::switching_function<true> (r0, en, ed, group1[i], group1[j]);
+  for (size_t i = 0; i < group1.size() - 1; i++) {
+    for (size_t j = i + 1; j < group1.size(); j++) {
+      colvar::coordnum::switching_function<true>(r0, en, ed, group1[i], group1[j]);
+    }
+  }
 }
 
 void colvar::selfcoordnum::apply_force(colvarvalue const &force)
 {
-  if (!group1.noforce)
+  if (!group1.noforce) {
     group1.apply_colvar_force(force.real_value);
+  }
 }
 
diff --git a/lib/colvars/colvarcomp_distances.cpp b/lib/colvars/colvarcomp_distances.cpp
index 6b9317ab2e..f253aeffc6 100644
--- a/lib/colvars/colvarcomp_distances.cpp
+++ b/lib/colvars/colvarcomp_distances.cpp
@@ -447,9 +447,10 @@ colvar::distance_inv::distance_inv(std::string const &conf)
 
   for (cvm::atom_iter ai1 = group1.begin(); ai1 != group1.end(); ai1++) {
     for (cvm::atom_iter ai2 = group2.begin(); ai2 != group2.end(); ai2++) {
-      if (ai1->id == ai2->id)
-        cvm::error("Error: group1 and group1 have some atoms in common: this is not allowed for distanceInv.\n");
-      return;
+      if (ai1->id == ai2->id) {
+        cvm::error("Error: group1 and group2 have some atoms in common: this is not allowed for distanceInv.\n");
+        return;
+      }
     }
   }
 
@@ -853,10 +854,11 @@ colvar::rmsd::rmsd(std::string const &conf)
       if (get_keyval(conf, "refPositionsCol", ref_pos_col, std::string(""))) {
         // if provided, use PDB column to select coordinates
         bool found = get_keyval(conf, "refPositionsColValue", ref_pos_col_value, 0.0);
-        if (found && !ref_pos_col_value)
+        if (found && !ref_pos_col_value) {
           cvm::error("Error: refPositionsColValue, "
-                            "if provided, must be non-zero.\n");
+                     "if provided, must be non-zero.\n");
           return;
+        }
       } else {
         // if not, rely on existing atom indices for the group
         atoms.create_sorted_ids();
@@ -1294,17 +1296,40 @@ colvar::cartesian::cartesian(std::string const &conf)
   parse_group(conf, "atoms", atoms);
   atom_groups.push_back(&atoms);
 
+  bool use_x, use_y, use_z;
+  get_keyval(conf, "useX", use_x, true);
+  get_keyval(conf, "useY", use_y, true);
+  get_keyval(conf, "useZ", use_z, true);
+
+  axes.clear();
+  if (use_x) axes.push_back(0);
+  if (use_y) axes.push_back(1);
+  if (use_z) axes.push_back(2);
+
+  if (axes.size() == 0) {
+    cvm::error("Error: a \"cartesian\" component was defined with all three axes disabled.\n");
+  }
+
   x.type(colvarvalue::type_vector);
-  x.vector1d_value.resize(atoms.size() * 3);
+  x.vector1d_value.resize(atoms.size() * axes.size());
 }
 
 
 void colvar::cartesian::calc_value()
 {
-  int ia, j;
+  size_t const dim = axes.size();
+  size_t ia, j;
   for (ia = 0; ia < atoms.size(); ia++) {
-    for (j = 0; j < 3; j++) {
-      x.vector1d_value[3*ia + j] = atoms[ia].pos[j];
+    for (j = 0; j < dim; j++) {
+      x.vector1d_value[dim*ia + j] = atoms[ia].pos[axes[j]];
+    }
+  }
+
+  if (atoms.weights.size()) {
+    for (ia = 0; ia < atoms.size(); ia++) {
+      for (j = 0; j < dim; j++) {
+        x.vector1d_value[dim*ia + j] *= atoms.weights[ia];
+      }
     }
   }
 }
@@ -1320,14 +1345,24 @@ void colvar::cartesian::calc_gradients()
 
 void colvar::cartesian::apply_force(colvarvalue const &force)
 {
-  int ia, j;
+  size_t const dim = axes.size();
+  size_t ia, j;
   if (!atoms.noforce) {
     cvm::rvector f;
-    for (ia = 0; ia < atoms.size(); ia++) {
-      for (j = 0; j < 3; j++) {
-        f[j] = force.vector1d_value[3*ia + j];
+    if (atoms.weights.size()) {
+      for (ia = 0; ia < atoms.size(); ia++) {
+        for (j = 0; j < dim; j++) {
+          f[axes[j]] = force.vector1d_value[dim*ia + j] / atoms.weights[ia];
+        }
+        atoms[ia].apply_force(f);
+      }
+    } else {
+      for (ia = 0; ia < atoms.size(); ia++) {
+        for (j = 0; j < dim; j++) {
+          f[axes[j]] = force.vector1d_value[dim*ia + j];
+        }
+        atoms[ia].apply_force(f);
       }
-      atoms[ia].apply_force(f);
     }
   }
 }
diff --git a/lib/colvars/colvarcomp_protein.cpp b/lib/colvars/colvarcomp_protein.cpp
index ddd3113fc0..cd37629282 100644
--- a/lib/colvars/colvarcomp_protein.cpp
+++ b/lib/colvars/colvarcomp_protein.cpp
@@ -66,8 +66,11 @@ colvar::alpha_angles::alpha_angles(std::string const &conf)
 
     for (size_t i = 0; i < residues.size()-2; i++) {
       theta.push_back(new colvar::angle(cvm::atom(r[i  ], "CA", sid),
-                                          cvm::atom(r[i+1], "CA", sid),
-                                          cvm::atom(r[i+2], "CA", sid)));
+                                        cvm::atom(r[i+1], "CA", sid),
+                                        cvm::atom(r[i+2], "CA", sid)));
+      atom_groups.push_back(theta.back()->atom_groups[0]);
+      atom_groups.push_back(theta.back()->atom_groups[1]);
+      atom_groups.push_back(theta.back()->atom_groups[2]);
     }
 
   } else {
@@ -85,8 +88,9 @@ colvar::alpha_angles::alpha_angles(std::string const &conf)
 
       for (size_t i = 0; i < residues.size()-4; i++) {
         hb.push_back(new colvar::h_bond(cvm::atom(r[i  ], "O",  sid),
-                                          cvm::atom(r[i+4], "N",  sid),
-                                          r0, en, ed));
+                                        cvm::atom(r[i+4], "N",  sid),
+                                        r0, en, ed));
+        atom_groups.push_back(hb.back()->atom_groups[0]);
       }
 
     } else {
diff --git a/lib/colvars/colvargrid.cpp b/lib/colvars/colvargrid.cpp
index 4c2c3965e3..76f7688b7c 100644
--- a/lib/colvars/colvargrid.cpp
+++ b/lib/colvars/colvargrid.cpp
@@ -10,16 +10,18 @@
 
 colvar_grid_count::colvar_grid_count()
   : colvar_grid<size_t>()
-{}
+{
+  mult = 1;
+}
 
 colvar_grid_count::colvar_grid_count(std::vector<int> const &nx_i,
                                      size_t const           &def_count)
-  : colvar_grid<size_t>(nx_i, def_count)
+  : colvar_grid<size_t>(nx_i, def_count, 1)
 {}
 
 colvar_grid_count::colvar_grid_count(std::vector<colvar *>  &colvars,
                                      size_t const           &def_count)
-  : colvar_grid<size_t>(colvars, def_count)
+  : colvar_grid<size_t>(colvars, def_count, 1)
 {}
 
 std::istream & colvar_grid_count::read_restart(std::istream &is)
diff --git a/lib/colvars/colvargrid.h b/lib/colvars/colvargrid.h
index 17ff6a4fb2..be2d7cfc8f 100644
--- a/lib/colvars/colvargrid.h
+++ b/lib/colvars/colvargrid.h
@@ -15,7 +15,7 @@
 /// \brief Grid of values of a function of several collective
 /// variables \param T The data type
 ///
-/// Only scalar colvars supported so far
+/// Only scalar colvars supported so far: vector colvars are treated as arrays
 template <class T> class colvar_grid : public colvarparse {
 
 protected:
@@ -56,7 +56,7 @@ protected:
       addr += ix[i]*nxc[i];
       if (cvm::debug()) {
         if (ix[i] >= nx[i]) {
-          cvm::error("Error: exceeding bounds in colvar_grid.\n");
+          cvm::error("Error: exceeding bounds in colvar_grid.\n", BUG_ERROR);
           return 0;
         }
       }
@@ -125,35 +125,51 @@ public:
     return mult;
   }
 
-  /// \brief Allocate data (allow initialization also after construction)
-  void create(std::vector<int> const &nx_i,
-               T const &t = T(),
-               size_t const &mult_i = 1)
+  /// \brief Allocate data
+  int setup(std::vector<int> const &nx_i,
+            T const &t = T(),
+            size_t const &mult_i = 1)
   {
+    if (cvm::debug()) {
+      cvm::log("Allocating grid: multiplicity = "+cvm::to_str(mult_i)+
+               ", dimensions = "+cvm::to_str(nx_i)+".\n");
+    }
+
     mult = mult_i;
-    nd = nx_i.size();
-    nxc.resize(nd);
+
+    data.clear();
+
     nx = nx_i;
+    nd = nx.size();
+
+    nxc.resize(nd);
 
+    // setup dimensions
     nt = mult;
     for (int i = nd-1; i >= 0; i--) {
-      if (nx_i[i] <= 0) {
-        cvm::error("Error: providing an invalid number of points, "+
-                          cvm::to_str(nx_i[i])+".\n");
-        return;
+      if (nx[i] <= 0) {
+        cvm::error("Error: providing an invalid number of grid points, "+
+                   cvm::to_str(nx[i])+".\n", BUG_ERROR);
+        return COLVARS_ERROR;
       }
       nxc[i] = nt;
       nt *= nx[i];
     }
 
+    if (cvm::debug()) {
+      cvm::log("Total number of grid elements = "+cvm::to_str(nt)+".\n");
+    }
+
     data.reserve(nt);
     data.assign(nt, t);
+
+    return COLVARS_OK;
   }
 
   /// \brief Allocate data (allow initialization also after construction)
-  void create()
+  int setup()
   {
-    create(this->nx, T(), this->mult);
+    return setup(this->nx, T(), this->mult);
   }
 
   /// \brief Reset data (in case the grid is being reused)
@@ -168,6 +184,8 @@ public:
   {
     save_delimiters = false;
     nd = nt = 0;
+    mult = 1;
+    this->setup();
   }
 
   /// Destructor
@@ -176,20 +194,20 @@ public:
 
   /// \brief "Almost copy-constructor": only copies configuration
   /// parameters from another grid, but doesn't reallocate stuff;
-  /// create() must be called after that;
+  /// setup() must be called after that;
   colvar_grid(colvar_grid<T> const &g) : nd(g.nd),
-                                          nx(g.nx),
-                                          mult(g.mult),
-                                          data(),
-                                          cv(g.cv),
-                                          actual_value(g.actual_value),
-                                          lower_boundaries(g.lower_boundaries),
-                                          upper_boundaries(g.upper_boundaries),
-                                          periodic(g.periodic),
-                                          hard_lower_boundaries(g.hard_lower_boundaries),
-                                          hard_upper_boundaries(g.hard_upper_boundaries),
-                                          widths(g.widths),
-                                          has_data(false)
+                                         nx(g.nx),
+                                         mult(g.mult),
+                                         data(),
+                                         cv(g.cv),
+                                         actual_value(g.actual_value),
+                                         lower_boundaries(g.lower_boundaries),
+                                         upper_boundaries(g.upper_boundaries),
+                                         periodic(g.periodic),
+                                         hard_lower_boundaries(g.hard_lower_boundaries),
+                                         hard_upper_boundaries(g.hard_upper_boundaries),
+                                         widths(g.widths),
+                                         has_data(false)
   {
     save_delimiters = false;
   }
@@ -199,48 +217,68 @@ public:
   /// the function at each point (optional) \param mult_i Multiplicity
   /// of each value
   colvar_grid(std::vector<int> const &nx_i,
-               T const &t = T(),
-               size_t const &mult_i = 1) : has_data(false)
+              T const &t = T(),
+              size_t mult_i = 1)
+    : has_data(false)
   {
     save_delimiters = false;
-    this->create(nx_i, t, mult_i);
+    this->setup(nx_i, t, mult_i);
   }
 
   /// \brief Constructor from a vector of colvars
   colvar_grid(std::vector<colvar *> const &colvars,
-               T const &t = T(),
-               size_t const &mult_i = 1,
-               bool margin = false)
-    : cv(colvars), has_data(false)
+              T const &t = T(),
+              size_t mult_i = 1,
+              bool margin = false)
+    : has_data(false)
   {
     save_delimiters = false;
+    this->init_from_colvars(colvars, t, mult_i, margin);
+  }
+
+  int init_from_colvars(std::vector<colvar *> const &colvars,
+                        T const &t = T(),
+                        size_t mult_i = 1,
+                        bool margin = false)
+  {
+    if (cvm::debug()) {
+      cvm::log("Reading grid configuration from collective variables.\n");
+    }
 
-    std::vector<int> nx_i;
+    cv = colvars;
+    nd = colvars.size();
+    mult = mult_i;
 
-    if (cvm::debug())
+    size_t i;
+
+    for (i = 0; i < cv.size(); i++) {
+      if (!cv[i]->tasks[colvar::task_lower_boundary] ||
+          !cv[i]->tasks[colvar::task_upper_boundary]) {
+        cvm::error("Tried to initialize a grid on a "
+                   "variable with undefined boundaries.\n", INPUT_ERROR);
+        return COLVARS_ERROR;
+      }
+    }
+
+    if (cvm::debug()) {
       cvm::log("Allocating a grid for "+cvm::to_str(colvars.size())+
-                " collective variables.\n");
+               " collective variables, multiplicity = "+cvm::to_str(mult_i)+".\n");
+    }
 
-    for (size_t i =  0; i < cv.size(); i++) {
+    for (i =  0; i < cv.size(); i++) {
 
       if (cv[i]->value().type() != colvarvalue::type_scalar) {
         cvm::error("Colvar grids can only be automatically "
-                    "constructed for scalar variables.  "
-                    "ABF and histogram can not be used; metadynamics "
-                    "can be used with useGrids disabled.\n");
-        return;
+                   "constructed for scalar variables.  "
+                   "ABF and histogram can not be used; metadynamics "
+                   "can be used with useGrids disabled.\n", INPUT_ERROR);
+        return COLVARS_ERROR;
       }
 
       if (cv[i]->width <= 0.0) {
         cvm::error("Tried to initialize a grid on a "
-                          "variable with negative or zero width.\n");
-        return;
-      }
-
-      if (!cv[i]->tasks[colvar::task_lower_boundary] || !cv[i]->tasks[colvar::task_upper_boundary]) {
-        cvm::error("Tried to initialize a grid on a "
-                    "variable with undefined boundaries.\n");
-        return;
+                   "variable with negative or zero width.\n", INPUT_ERROR);
+        return COLVARS_ERROR;
       }
 
       widths.push_back(cv[i]->width);
@@ -271,36 +309,50 @@ public:
         lower_boundaries.push_back(cv[i]->lower_boundary);
         upper_boundaries.push_back(cv[i]->upper_boundary);
       }
+    }
 
+    this->init_from_boundaries();
+    return this->setup();
+  }
 
-      {
-        cvm::real nbins = ( upper_boundaries[i].real_value -
-                            lower_boundaries[i].real_value ) / widths[i];
-        int nbins_round = (int)(nbins+0.5);
-
-        if (std::fabs(nbins - cvm::real(nbins_round)) > 1.0E-10) {
-          cvm::log("Warning: grid interval("+
-                    cvm::to_str(lower_boundaries[i], cvm::cv_width, cvm::cv_prec)+" - "+
-                    cvm::to_str(upper_boundaries[i], cvm::cv_width, cvm::cv_prec)+
-                    ") is not commensurate to its bin width("+
-                    cvm::to_str(widths[i], cvm::cv_width, cvm::cv_prec)+").\n");
-          upper_boundaries[i].real_value = lower_boundaries[i].real_value +
-            (nbins_round * widths[i]);
-        }
-
-        if (cvm::debug())
-          cvm::log("Number of points is "+cvm::to_str((int) nbins_round)+
-                    " for the colvar no. "+cvm::to_str(i+1)+".\n");
+  int init_from_boundaries(T const &t = T(),
+                           size_t const &mult_i = 1)
+  {
+    if (cvm::debug()) {
+      cvm::log("Configuring grid dimensions from colvars boundaries.\n");
+    }
 
-        nx_i.push_back(nbins_round);
+    // these will have to be updated
+    nx.clear();
+    nxc.clear();
+    nt = 0;
+
+    for (size_t i =  0; i < lower_boundaries.size(); i++) {
+
+      cvm::real nbins = ( upper_boundaries[i].real_value -
+                          lower_boundaries[i].real_value ) / widths[i];
+      int nbins_round = (int)(nbins+0.5);
+
+      if (std::fabs(nbins - cvm::real(nbins_round)) > 1.0E-10) {
+        cvm::log("Warning: grid interval("+
+                 cvm::to_str(lower_boundaries[i], cvm::cv_width, cvm::cv_prec)+" - "+
+                 cvm::to_str(upper_boundaries[i], cvm::cv_width, cvm::cv_prec)+
+                 ") is not commensurate to its bin width("+
+                 cvm::to_str(widths[i], cvm::cv_width, cvm::cv_prec)+").\n");
+        upper_boundaries[i].real_value = lower_boundaries[i].real_value +
+          (nbins_round * widths[i]);
       }
 
+      if (cvm::debug())
+        cvm::log("Number of points is "+cvm::to_str((int) nbins_round)+
+                 " for the colvar no. "+cvm::to_str(i+1)+".\n");
+
+      nx.push_back(nbins_round);
     }
 
-    create(nx_i, t, mult_i);
+    return COLVARS_OK;
   }
 
-
   /// Wrap an index vector around periodic boundary conditions
   /// also checks validity of non-periodic indices
   inline void wrap(std::vector<int> & ix) const
@@ -309,14 +361,16 @@ public:
       if (periodic[i]) {
         ix[i] = (ix[i] + nx[i]) % nx[i]; //to ensure non-negative result
       } else {
-        if (ix[i] < 0 || ix[i] >= nx[i])
-          cvm::error("Trying to wrap illegal index vector(non-PBC): "
-                     + cvm::to_str(ix));
+        if (ix[i] < 0 || ix[i] >= nx[i]) {
+          cvm::error("Trying to wrap illegal index vector (non-PBC) for a grid point: "
+                     + cvm::to_str(ix), BUG_ERROR);
           return;
+        }
       }
     }
   }
 
+
   /// \brief Report the bin corresponding to the current value of variable i
   inline int current_bin_scalar(int const i) const
   {
@@ -373,7 +427,7 @@ public:
       cvm::error("Error: trying to subtract two grids with "
                         "different multiplicity.\n");
       return;
-	}
+    }
 
     if (other_grid.data.size() != this->data.size()) {
       cvm::error("Error: trying to subtract two grids with "
@@ -395,8 +449,8 @@ public:
     if (other_grid.multiplicity() != this->multiplicity()) {
       cvm::error("Error: trying to copy two grids with "
                         "different multiplicity.\n");
-	  return;
-	}
+      return;
+    }
 
     if (other_grid.data.size() != this->data.size()) {
       cvm::error("Error: trying to copy two grids with "
@@ -673,9 +727,11 @@ public:
     return os;
   }
 
-
-  bool parse_params(std::string const &conf)
+  /// Read a grid definition from a config string
+  int parse_params(std::string const &conf)
   {
+    if (cvm::debug()) cvm::log("Reading grid configuration from string.\n");
+
     std::vector<int> old_nx = nx;
     std::vector<colvarvalue> old_lb = lower_boundaries;
 
@@ -688,36 +744,52 @@ public:
                     cvm::to_str(nd_in)+") than the grid defined "
                     "in the configuration file("+cvm::to_str(nd)+
                     ").\n");
-        return false;
+        return COLVARS_ERROR;
       }
     }
 
     colvarparse::get_keyval(conf, "lower_boundaries",
                              lower_boundaries, lower_boundaries, colvarparse::parse_silent);
-
     colvarparse::get_keyval(conf, "upper_boundaries",
                              upper_boundaries, upper_boundaries, colvarparse::parse_silent);
 
+    // support also camel case
+    colvarparse::get_keyval(conf, "lowerBoundaries",
+                             lower_boundaries, lower_boundaries, colvarparse::parse_silent);
+    colvarparse::get_keyval(conf, "upperBoundaries",
+                             upper_boundaries, upper_boundaries, colvarparse::parse_silent);
+
     colvarparse::get_keyval(conf, "widths", widths, widths, colvarparse::parse_silent);
 
     colvarparse::get_keyval(conf, "sizes", nx, nx, colvarparse::parse_silent);
 
+    if (nd < lower_boundaries.size()) nd = lower_boundaries.size();
+
+    if (! actual_value.size()) actual_value.assign(nd, false);
+    if (! periodic.size()) periodic.assign(nd, false);
+    if (! widths.size()) widths.assign(nd, 1.0);
+
     bool new_params = false;
-    for (size_t i = 0; i < nd; i++) {
-      if ( (old_nx[i] != nx[i]) ||
-           (std::sqrt(cv[i]->dist2(old_lb[i],
+    if (old_nx.size()) {
+      for (size_t i = 0; i < nd; i++) {
+        if ( (old_nx[i] != nx[i]) ||
+             (std::sqrt(cv[i]->dist2(old_lb[i],
                                      lower_boundaries[i])) > 1.0E-10) ) {
-        new_params = true;
+          new_params = true;
+        }
       }
+    } else {
+      new_params = true;
     }
 
     // reallocate the array in case the grid params have just changed
     if (new_params) {
-      data.resize(0);
-      this->create(nx, T(), mult);
+      init_from_boundaries();
+      // data.resize(0); // no longer needed: setup calls clear()
+      return this->setup(nx, T(), mult);
     }
 
-    return true;
+    return COLVARS_OK;
   }
 
   /// \brief Check that the grid information inside (boundaries,
@@ -834,6 +906,7 @@ public:
         << periodic[i] << "\n";
     }
 
+
     for (std::vector<int> ix = new_index(); index_ok(ix); incr(ix) ) {
 
       if (ix.back() == 0) {
diff --git a/lib/colvars/colvarmodule.cpp b/lib/colvars/colvarmodule.cpp
index 2528088926..f737a14fc7 100644
--- a/lib/colvars/colvarmodule.cpp
+++ b/lib/colvars/colvarmodule.cpp
@@ -24,12 +24,12 @@ colvarmodule::colvarmodule(colvarproxy *proxy_in)
     // TODO relax this error to handle multiple molecules in VMD
     // once the module is not static anymore
     cvm::error("Error: trying to allocate the collective "
-                      "variable module twice.\n");
+               "variable module twice.\n");
     return;
   }
   cvm::log(cvm::line_marker);
   cvm::log("Initializing the collective variables module, version "+
-            cvm::to_str(COLVARS_VERSION)+".\n");
+           cvm::to_str(COLVARS_VERSION)+".\n");
 
   // set initial default values
 
@@ -56,14 +56,14 @@ int colvarmodule::config_file(char const  *config_filename)
 {
   cvm::log(cvm::line_marker);
   cvm::log("Reading new configuration from file \""+
-            std::string(config_filename)+"\":\n");
+           std::string(config_filename)+"\":\n");
 
   // open the configfile
   config_s.open(config_filename);
-  if (!config_s) {
+  if (!config_s.is_open()) {
     cvm::error("Error: in opening configuration file \""+
-                      std::string(config_filename)+"\".\n",
-                FILE_ERROR);
+               std::string(config_filename)+"\".\n",
+               FILE_ERROR);
     return COLVARS_ERROR;
   }
 
@@ -134,8 +134,10 @@ int colvarmodule::config(std::string &conf)
   cvm::log("Collective variables module (re)initialized.\n");
   cvm::log(cvm::line_marker);
 
-  // configuration might have changed, better redo the labels
-  write_traj_label(cv_traj_os);
+  if (cv_traj_os.is_open()) {
+    // configuration might have changed, better redo the labels
+    write_traj_label(cv_traj_os);
+  }
 
   return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
 }
@@ -151,24 +153,24 @@ int colvarmodule::parse_global_params(std::string const &conf)
   parse->get_keyval(conf, "analysis", b_analysis, b_analysis);
 
   parse->get_keyval(conf, "debugGradientsStepSize", debug_gradients_step_size,
-                     debug_gradients_step_size,
-                     colvarparse::parse_silent);
+                    debug_gradients_step_size,
+                    colvarparse::parse_silent);
 
   parse->get_keyval(conf, "eigenvalueCrossingThreshold",
-                     colvarmodule::rotation::crossing_threshold,
-                     colvarmodule::rotation::crossing_threshold,
-                     colvarparse::parse_silent);
+                    colvarmodule::rotation::crossing_threshold,
+                    colvarmodule::rotation::crossing_threshold,
+                    colvarparse::parse_silent);
 
   parse->get_keyval(conf, "colvarsTrajFrequency", cv_traj_freq, cv_traj_freq);
   parse->get_keyval(conf, "colvarsRestartFrequency",
-                     restart_out_freq, restart_out_freq);
+                    restart_out_freq, restart_out_freq);
 
   // if this is true when initializing, it means
   // we are continuing after a reset(): default to true
   parse->get_keyval(conf, "colvarsTrajAppend", cv_traj_append, cv_traj_append);
 
   parse->get_keyval(conf, "scriptedColvarForces", use_scripted_forces, false,
-                     colvarparse::parse_silent);
+                    colvarparse::parse_silent);
 
   if (use_scripted_forces && !proxy->force_script_defined) {
     cvm::fatal_error("User script for scripted colvar forces not found.");
@@ -193,8 +195,8 @@ int colvarmodule::parse_colvars(std::string const &conf)
       colvars.push_back(new colvar(colvar_conf));
       if (cvm::get_error() ||
           ((colvars.back())->check_keywords(colvar_conf, "colvar") != COLVARS_OK)) {
-            cvm::log("Error while constructing colvar number " +
-        cvm::to_str(colvars.size()) + " : deleting.");
+        cvm::log("Error while constructing colvar number " +
+                 cvm::to_str(colvars.size()) + " : deleting.");
         delete colvars.back();  // the colvar destructor updates the colvars array
         return COLVARS_ERROR;
       }
@@ -214,8 +216,8 @@ int colvarmodule::parse_colvars(std::string const &conf)
   if (colvars.size())
     cvm::log(cvm::line_marker);
   cvm::log("Collective variables initialized, "+
-            cvm::to_str(colvars.size())+
-            " in total.\n");
+           cvm::to_str(colvars.size())+
+           " in total.\n");
 
   return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
 }
@@ -223,9 +225,9 @@ int colvarmodule::parse_colvars(std::string const &conf)
 bool colvarmodule::check_new_bias(std::string &conf, char const *key)
 {
   if (cvm::get_error() ||
-     (biases.back()->check_keywords(conf, key) != COLVARS_OK)) {
+      (biases.back()->check_keywords(conf, key) != COLVARS_OK)) {
     cvm::log("Error while constructing bias number " +
-        cvm::to_str(biases.size()) + " : deleting.\n");
+             cvm::to_str(biases.size()) + " : deleting.\n");
     delete biases.back(); // the bias destructor updates the biases array
     return true;
   }
@@ -330,7 +332,7 @@ colvar *colvarmodule::colvar_by_name(std::string const &name) {
 
 
 int colvarmodule::change_configuration(std::string const &bias_name,
-                                         std::string const &conf)
+                                       std::string const &conf)
 {
   // This is deprecated; supported strategy is to delete the bias
   // and parse the new config
@@ -357,7 +359,7 @@ std::string colvarmodule::read_colvar(std::string const &name)
 }
 
 cvm::real colvarmodule::energy_difference(std::string const &bias_name,
-                                           std::string const &conf)
+                                          std::string const &conf)
 {
   cvm::increase_depth();
   colvarbias *b;
@@ -449,7 +451,7 @@ int colvarmodule::calc() {
   if (cvm::debug()) {
     cvm::log(cvm::line_marker);
     cvm::log("Collective variables module, step no. "+
-              cvm::to_str(cvm::step_absolute())+"\n");
+             cvm::to_str(cvm::step_absolute())+"\n");
   }
 
   // calculate collective variables and their gradients
@@ -533,7 +535,7 @@ int colvarmodule::calc() {
   // equation of motion (extended system)
   if (cvm::debug())
     cvm::log("Updating the internal degrees of freedom "
-              "of colvars (if they have any).\n");
+             "of colvars (if they have any).\n");
   cvm::increase_depth();
   for (cvi = colvars.begin(); cvi != colvars.end(); cvi++) {
     total_colvar_energy += (*cvi)->update();
@@ -564,10 +566,10 @@ int colvarmodule::calc() {
     if ( (cvm::step_relative() > 0) &&
          ((cvm::step_absolute() % restart_out_freq) == 0) ) {
       cvm::log("Writing the state file \""+
-                restart_out_name+"\".\n");
+               restart_out_name+"\".\n");
       proxy->backup_file(restart_out_name.c_str());
       restart_out_os.open(restart_out_name.c_str());
-      if (!write_restart(restart_out_os))
+      if (!restart_out_os.is_open() || !write_restart(restart_out_os))
         cvm::error("Error: in writing restart file.\n");
       restart_out_os.close();
     }
@@ -594,7 +596,7 @@ int colvarmodule::calc() {
       if ( (cvm::step_relative() > 0) &&
            ((cvm::step_absolute() % restart_out_freq) == 0) ) {
         cvm::log("Synchronizing (emptying the buffer of) trajectory file \""+
-                  cv_traj_name+"\".\n");
+                 cv_traj_name+"\".\n");
         cv_traj_os.flush();
       }
     }
@@ -694,8 +696,8 @@ int colvarmodule::setup_input()
     std::ifstream input_is(restart_in_name.c_str());
     if (!input_is.good()) {
       cvm::error("Error: in opening restart file \""+
-                        std::string(restart_in_name)+"\".\n",
-                FILE_ERROR);
+                 std::string(restart_in_name)+"\".\n",
+                 FILE_ERROR);
       return COLVARS_ERROR;
     } else {
       cvm::log("Restarting from file \""+restart_in_name+"\".\n");
@@ -725,9 +727,9 @@ int colvarmodule::setup_output()
   output_prefix = proxy->output_prefix();
   if (output_prefix.size()) {
     cvm::log("The final output state file will be \""+
-              (output_prefix.size() ?
-               std::string(output_prefix+".colvars.state") :
-               std::string("colvars.state"))+"\".\n");
+             (output_prefix.size() ?
+              std::string(output_prefix+".colvars.state") :
+              std::string("colvars.state"))+"\".\n");
     // cvm::log (cvm::line_marker);
   }
 
@@ -752,8 +754,8 @@ std::istream & colvarmodule::read_restart(std::istream &is)
     if (is >> colvarparse::read_block("configuration", restart_conf)) {
       if (it_restart_from_state_file) {
         parse->get_keyval(restart_conf, "step",
-                           it_restart, (size_t) 0,
-                           colvarparse::parse_silent);
+                          it_restart, (size_t) 0,
+                          colvarparse::parse_silent);
         it = it_restart;
       }
     }
@@ -767,8 +769,8 @@ std::istream & colvarmodule::read_restart(std::istream &is)
        cvi++) {
     if ( !((*cvi)->read_restart(is)) ) {
       cvm::error("Error: in reading restart configuration for collective variable \""+
-                        (*cvi)->name+"\".\n",
-                INPUT_ERROR);
+                 (*cvi)->name+"\".\n",
+                 INPUT_ERROR);
     }
   }
 
@@ -776,10 +778,11 @@ std::istream & colvarmodule::read_restart(std::istream &is)
   for (std::vector<colvarbias *>::iterator bi = biases.begin();
        bi != biases.end();
        bi++) {
-    if (!((*bi)->read_restart(is)))
+    if (!((*bi)->read_restart(is))) {
       cvm::error("Error: in reading restart configuration for bias \""+
-                   (*bi)->name+"\".\n",
-                INPUT_ERROR);
+                 (*bi)->name+"\".\n",
+                 INPUT_ERROR);
+    }
   }
   cvm::decrease_depth();
 
@@ -802,11 +805,11 @@ int colvarmodule::write_output_files()
      std::string(output_prefix+".colvars.state") :
      std::string("colvars.state"));
   cvm::log("Saving collective variables state to \""+out_name+"\".\n");
-  proxy->backup_file(out_name.c_str());
-  std::ofstream out(out_name.c_str());
-  out.setf(std::ios::scientific, std::ios::floatfield);
-  this->write_restart(out);
-  out.close();
+
+  std::ostream * os = proxy->output_stream(out_name);
+  os->setf(std::ios::scientific, std::ios::floatfield);
+  this->write_restart(*os);
+  proxy->close_output_stream(out_name);
 
   cvm::increase_depth();
   for (std::vector<colvar *>::iterator cvi = colvars.begin();
@@ -824,11 +827,11 @@ int colvarmodule::write_output_files()
 
 
 int colvarmodule::read_traj(char const *traj_filename,
-                              size_t      traj_read_begin,
-                              size_t      traj_read_end)
+                            size_t      traj_read_begin,
+                            size_t      traj_read_end)
 {
   cvm::log("Opening trajectory file \""+
-            std::string(traj_filename)+"\".\n");
+           std::string(traj_filename)+"\".\n");
   std::ifstream traj_is(traj_filename);
 
   while (true) {
@@ -839,7 +842,7 @@ int colvarmodule::read_traj(char const *traj_filename,
       do {
         if (!colvarparse::getline_nocomments(traj_is, line)) {
           cvm::log("End of file \""+std::string(traj_filename)+
-                    "\" reached, or corrupted file.\n");
+                   "\" reached, or corrupted file.\n");
           traj_is.close();
           return false;
         }
@@ -867,8 +870,8 @@ int colvarmodule::read_traj(char const *traj_filename,
              (it > traj_read_end) ) {
           std::cerr << "\n";
           cvm::error("Reached the end of the trajectory, "
-                    "read_end = "+cvm::to_str(traj_read_end)+"\n",
-                    FILE_ERROR);
+                     "read_end = "+cvm::to_str(traj_read_end)+"\n",
+                     FILE_ERROR);
           return COLVARS_ERROR;
         }
 
@@ -877,9 +880,9 @@ int colvarmodule::read_traj(char const *traj_filename,
              cvi++) {
           if (!(*cvi)->read_traj(is)) {
             cvm::error("Error: in reading colvar \""+(*cvi)->name+
-                      "\" from trajectory file \""+
-                      std::string(traj_filename)+"\".\n",
-                      FILE_ERROR);
+                       "\" from trajectory file \""+
+                       std::string(traj_filename)+"\".\n",
+                       FILE_ERROR);
             return COLVARS_ERROR;
           }
         }
@@ -927,18 +930,18 @@ int colvarmodule::open_traj_file(std::string const &file_name)
   // (re)open trajectory file
   if (cv_traj_append) {
     cvm::log("Appending to colvar trajectory file \""+file_name+
-              "\".\n");
+             "\".\n");
     cv_traj_os.open(file_name.c_str(), std::ios::app);
   } else {
     cvm::log("Writing to colvar trajectory file \""+file_name+
-              "\".\n");
+             "\".\n");
     proxy->backup_file(file_name.c_str());
-    cv_traj_os.open(file_name.c_str(), std::ios::out);
+    cv_traj_os.open(file_name.c_str());
   }
 
   if (!cv_traj_os.is_open()) {
     cvm::error("Error: cannot write to file \""+file_name+"\".\n",
-                FILE_ERROR);
+               FILE_ERROR);
   }
 
   return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
@@ -1046,10 +1049,11 @@ void cvm::exit(std::string const &message)
 int cvm::read_index_file(char const *filename)
 {
   std::ifstream is(filename, std::ios::binary);
-  if (!is.good())
+  if (!is.good()) {
     cvm::error("Error: in opening index file \""+
-                      std::string(filename)+"\".\n",
-                      FILE_ERROR);
+               std::string(filename)+"\".\n",
+               FILE_ERROR);
+  }
 
   while (is.good()) {
     char open, close;
@@ -1062,8 +1066,8 @@ int cvm::read_index_file(char const *filename)
            names_i++) {
         if (*names_i == group_name) {
           cvm::error("Error: the group name \""+group_name+
-                      "\" appears in multiple index files.\n",
-                      FILE_ERROR);
+                     "\" appears in multiple index files.\n",
+                     FILE_ERROR);
         }
       }
       cvm::index_group_names.push_back(group_name);
@@ -1093,7 +1097,7 @@ int cvm::read_index_file(char const *filename)
   }
 
   cvm::log("The following index groups were read from the index file \""+
-            std::string(filename)+"\":\n");
+           std::string(filename)+"\":\n");
   std::list<std::string>::iterator names_i = index_group_names.begin();
   std::list<std::vector<int> >::iterator lists_i = index_groups.begin();
   for ( ; names_i != index_group_names.end() ; names_i++, lists_i++) {
@@ -1103,18 +1107,18 @@ int cvm::read_index_file(char const *filename)
 }
 
 int cvm::load_atoms(char const *file_name,
-                             std::vector<cvm::atom> &atoms,
-                             std::string const &pdb_field,
-                             double const pdb_field_value)
+                    std::vector<cvm::atom> &atoms,
+                    std::string const &pdb_field,
+                    double const pdb_field_value)
 {
   return proxy->load_atoms(file_name, atoms, pdb_field, pdb_field_value);
 }
 
 int cvm::load_coords(char const *file_name,
-                              std::vector<cvm::atom_pos> &pos,
-                              const std::vector<int> &indices,
-                              std::string const &pdb_field,
-                              double const pdb_field_value)
+                     std::vector<cvm::atom_pos> &pos,
+                     const std::vector<int> &indices,
+                     std::string const &pdb_field,
+                     double const pdb_field_value)
 {
   // Differentiate between PDB and XYZ files
   // for XYZ files, use CVM internal parser
@@ -1134,8 +1138,8 @@ int cvm::load_coords(char const *file_name,
 
 
 int cvm::load_coords_xyz(char const *filename,
-                           std::vector<atom_pos> &pos,
-                           const std::vector<int> &indices)
+                         std::vector<atom_pos> &pos,
+                         const std::vector<int> &indices)
 {
   std::ifstream xyz_is(filename);
   unsigned int natoms;
@@ -1144,7 +1148,7 @@ int cvm::load_coords_xyz(char const *filename,
 
   if ( ! (xyz_is >> natoms) ) {
     cvm::error("Error: cannot parse XYZ file "
-                 + std::string(filename) + ".\n", INPUT_ERROR);
+               + std::string(filename) + ".\n", INPUT_ERROR);
   }
   // skip comment line
   std::getline(xyz_is, line);
diff --git a/lib/colvars/colvarmodule.h b/lib/colvars/colvarmodule.h
index 3c78d9c60b..d21b4a2885 100644
--- a/lib/colvars/colvarmodule.h
+++ b/lib/colvars/colvarmodule.h
@@ -4,7 +4,7 @@
 #define COLVARMODULE_H
 
 #ifndef COLVARS_VERSION
-#define COLVARS_VERSION "2014-11-21"
+#define COLVARS_VERSION "2015-02-04"
 #endif
 
 #ifndef COLVARS_DEBUG
@@ -45,6 +45,10 @@
 #include <vector>
 #include <list>
 
+#ifdef NAMD_VERSION
+// use Lustre-friendly wrapper to POSIX write()
+#include "fstream_namd.h"
+#endif
 
 class colvarparse;
 class colvar;
@@ -239,6 +243,12 @@ public:
   /// (Re)initialize the output trajectory and state file (does not write it yet)
   int setup_output();
 
+#ifdef NAMD_VERSION
+  typedef ofstream_namd ofstream;
+#else
+  typedef std::ofstream ofstream;
+#endif
+
   /// Read the input restart file
   std::istream & read_restart(std::istream &is);
   /// Write the output restart file
@@ -443,6 +453,7 @@ public:
 
   /// Pseudo-random number with Gaussian distribution
   static real rand_gaussian(void);
+
 protected:
 
   /// Configuration file
@@ -452,16 +463,16 @@ protected:
   colvarparse *parse;
 
   /// Name of the trajectory file
-  std::string   cv_traj_name;
+  std::string cv_traj_name;
 
   /// Collective variables output trajectory file
-  std::ofstream cv_traj_os;
+  colvarmodule::ofstream cv_traj_os;
 
   /// Appending to the existing trajectory file?
-  bool          cv_traj_append;
+  bool cv_traj_append;
 
   /// Output restart file
-  std::ofstream restart_out_os;
+  colvarmodule::ofstream restart_out_os;
 
   /// \brief Counter for the current depth in the object hierarchy (useg e.g. in output
   static size_t depth;
@@ -470,12 +481,12 @@ protected:
   static bool use_scripted_forces;
 
 public:
+
   /// \brief Pointer to the proxy object, used to retrieve atomic data
   /// from the hosting program; it is static in order to be accessible
   /// from static functions in the colvarmodule class
   static colvarproxy *proxy;
 
-
   /// Increase the depth (number of indentations in the output)
   static void increase_depth();
 
diff --git a/lib/colvars/colvarparse.cpp b/lib/colvars/colvarparse.cpp
index 291c0108e4..84777149c0 100644
--- a/lib/colvars/colvarparse.cpp
+++ b/lib/colvars/colvarparse.cpp
@@ -47,20 +47,22 @@ size_t      colvarparse::dummy_pos = 0;
     if (data.size()) {                                                  \
       std::istringstream is(data);                                      \
       TYPE x(def_value);                                                \
-      if (is >> x)                                                      \
+      if (is >> x) {                                                    \
         value = x;                                                      \
-      else                                                              \
+      } else {                                                          \
         cvm::error("Error: in parsing \""+                              \
                    std::string(key)+"\".\n", INPUT_ERROR);              \
+      }                                                                 \
       if (parse_mode != parse_silent) {                                 \
         cvm::log("# "+std::string(key)+" = "+                           \
                  cvm::to_str(value)+"\n");                              \
       }                                                                 \
     } else {                                                            \
                                                                         \
-      if (b_found_any)                                                  \
+      if (b_found_any) {                                                \
         cvm::error("Error: improper or missing value "                  \
                    "for \""+std::string(key)+"\".\n", INPUT_ERROR);     \
+      }                                                                 \
       value = def_value;                                                \
       if (parse_mode != parse_silent) {                                 \
         cvm::log("# "+std::string(key)+" = \""+                         \
@@ -110,19 +112,21 @@ size_t      colvarparse::dummy_pos = 0;
       if (data_count == 0)                                              \
         cvm::fatal_error("Error: in parsing \""+                        \
                          std::string(key)+"\".\n");                     \
-      if (data_count > 1)                                               \
+      if (data_count > 1) {                                             \
         cvm::error("Error: multiple values "                            \
                    "are not allowed for keyword \""+                    \
                    std::string(key)+"\".\n", INPUT_ERROR);              \
+      }                                                                 \
       if (parse_mode != parse_silent) {                                 \
         cvm::log("# "+std::string(key)+" = "+                           \
                  cvm::to_str(value)+"\n");                              \
       }                                                                 \
     } else {                                                            \
                                                                         \
-      if (b_found_any)                                                  \
+      if (b_found_any) {                                                \
         cvm::error("Error: improper or missing value "                  \
                    "for \""+std::string(key)+"\".\n", INPUT_ERROR);     \
+      }                                                                 \
       value = def_value;                                                \
       if (parse_mode != parse_silent) {                                 \
         cvm::log("# "+std::string(key)+" = "+                           \
@@ -185,11 +189,12 @@ size_t      colvarparse::dummy_pos = 0;
         size_t i = 0;                                                   \
         for ( ; i < values.size(); i++) {                               \
           TYPE x(values[i]);                                            \
-          if (is >> x)                                                  \
+          if (is >> x) {                                                \
             values[i] = x;                                              \
-          else                                                          \
+          } else {                                                      \
             cvm::error("Error: in parsing \""+                          \
                        std::string(key)+"\".\n", INPUT_ERROR);          \
+          }                                                             \
         }                                                               \
       }                                                                 \
                                                                         \
@@ -200,9 +205,10 @@ size_t      colvarparse::dummy_pos = 0;
                                                                         \
     } else {                                                            \
                                                                         \
-      if (b_found_any)                                                  \
+      if (b_found_any) {                                                \
         cvm::error("Error: improper or missing values for \""+          \
                    std::string(key)+"\".\n", INPUT_ERROR);              \
+      }                                                                 \
                                                                         \
       for (size_t i = 0; i < values.size(); i++)                        \
         values[i] = def_values[ (i > def_values.size()) ? 0 : i ];      \
@@ -476,16 +482,6 @@ bool colvarparse::key_lookup(std::string const &conf,
     }
   }
 
-  // check it is not between quotes
-  //   if ( (conf.find_last_of  ("\"",
-  //                             conf.find_last_of  (white_space, pos)) !=
-  //         std::string::npos) &&
-  //        (conf.find_first_of ("\"",
-  //                             conf.find_first_of (white_space, pos)) !=
-  //         std::string::npos) )
-  //     return false;
-
-
   // save the pointer for a future call (when iterating over multiple
   // valid instances of the same keyword)
   save_pos = pos + key.size();
@@ -493,7 +489,7 @@ bool colvarparse::key_lookup(std::string const &conf,
   // get the remainder of the line
   size_t pl = conf.rfind("\n", pos);
   size_t line_begin = (pl == std::string::npos) ? 0 : pos;
-  size_t nl = conf.find  ("\n", pos);
+  size_t nl = conf.find("\n", pos);
   size_t line_end = (nl == std::string::npos) ? conf.size() : nl;
   std::string line(conf, line_begin, (line_end-line_begin));
 
@@ -563,7 +559,7 @@ bool colvarparse::key_lookup(std::string const &conf,
 
     if (data.size() && save_delimiters) {
       data_begin_pos.push_back(conf.find(data, pos+key.size()));
-      data_end_pos.push_back   (data_begin_pos.back()+data.size());
+      data_end_pos.push_back(data_begin_pos.back()+data.size());
       //       std::cerr << "key = " << key << ", data = \""
       //                 << data << "\", data_begin, data_end = "
       //                 << data_begin_pos.back() << ", " << data_end_pos.back()
diff --git a/lib/colvars/colvarparse.h b/lib/colvars/colvarparse.h
index af348464ea..2c7b8e000e 100644
--- a/lib/colvars/colvarparse.h
+++ b/lib/colvars/colvarparse.h
@@ -92,36 +92,36 @@ public:
   /// wrapper class (colvarvalue.h).
 
 #define _get_keyval_scalar_proto_(_type_,_def_value_)           \
-  bool get_keyval(std::string const &conf,                     \
-                   char const *key,                             \
-                   _type_ &value,                               \
-                   _type_ const &def_value = _def_value_,       \
-                   Parse_Mode const parse_mode = parse_normal)
-
-    _get_keyval_scalar_proto_(int, (int)0);
-    _get_keyval_scalar_proto_(size_t, (size_t)0);
-    _get_keyval_scalar_proto_(std::string, std::string(""));
-    _get_keyval_scalar_proto_(cvm::real, (cvm::real)0.0);
-    _get_keyval_scalar_proto_(cvm::rvector, cvm::rvector());
-    _get_keyval_scalar_proto_(cvm::quaternion, cvm::quaternion());
-    _get_keyval_scalar_proto_(colvarvalue, colvarvalue(colvarvalue::type_notset));
-    _get_keyval_scalar_proto_(bool, false);
+  bool get_keyval(std::string const &conf,                      \
+                  char const *key,                              \
+                  _type_ &value,                                \
+                  _type_ const &def_value = _def_value_,        \
+                  Parse_Mode const parse_mode = parse_normal)
+
+  _get_keyval_scalar_proto_(int, (int)0);
+  _get_keyval_scalar_proto_(size_t, (size_t)0);
+  _get_keyval_scalar_proto_(std::string, std::string(""));
+  _get_keyval_scalar_proto_(cvm::real, (cvm::real)0.0);
+  _get_keyval_scalar_proto_(cvm::rvector, cvm::rvector());
+  _get_keyval_scalar_proto_(cvm::quaternion, cvm::quaternion());
+  _get_keyval_scalar_proto_(colvarvalue, colvarvalue(colvarvalue::type_notset));
+  _get_keyval_scalar_proto_(bool, false);
 
 #define _get_keyval_vector_proto_(_type_,_def_value_)                   \
-  bool get_keyval(std::string const &conf,                             \
-                   char const *key,                                     \
-                   std::vector<_type_> &values,                         \
-                   std::vector<_type_> const &def_values =              \
-                   std::vector<_type_> (0, static_cast<_type_>(_def_value_)),                \
-                   Parse_Mode const parse_mode = parse_normal)
-
-    _get_keyval_vector_proto_(int, 0);
-    _get_keyval_vector_proto_(size_t, 0);
-    _get_keyval_vector_proto_(std::string, std::string(""));
-    _get_keyval_vector_proto_(cvm::real, 0.0);
-    _get_keyval_vector_proto_(cvm::rvector, cvm::rvector());
-    _get_keyval_vector_proto_(cvm::quaternion, cvm::quaternion());
-    _get_keyval_vector_proto_(colvarvalue, colvarvalue(colvarvalue::type_notset));
+  bool get_keyval(std::string const &conf,                              \
+                  char const *key,                                      \
+                  std::vector<_type_> &values,                          \
+                  std::vector<_type_> const &def_values =               \
+                  std::vector<_type_> (0, static_cast<_type_>(_def_value_)), \
+                  Parse_Mode const parse_mode = parse_normal)
+
+  _get_keyval_vector_proto_(int, 0);
+  _get_keyval_vector_proto_(size_t, 0);
+  _get_keyval_vector_proto_(std::string, std::string(""));
+  _get_keyval_vector_proto_(cvm::real, 0.0);
+  _get_keyval_vector_proto_(cvm::rvector, cvm::rvector());
+  _get_keyval_vector_proto_(cvm::quaternion, cvm::quaternion());
+  _get_keyval_vector_proto_(colvarvalue, colvarvalue(colvarvalue::type_notset));
 
 
   /// \brief Check that all the keywords within "conf" are in the list
diff --git a/lib/colvars/colvarproxy.h b/lib/colvars/colvarproxy.h
index e9388f68fb..47806990b7 100644
--- a/lib/colvars/colvarproxy.h
+++ b/lib/colvars/colvarproxy.h
@@ -3,6 +3,8 @@
 #ifndef COLVARPROXY_H
 #define COLVARPROXY_H
 
+#include <fstream>
+#include <list>
 
 #include "colvarmodule.h"
 #include "colvarvalue.h"
@@ -128,25 +130,25 @@ public:
 
   /// \brief Get the PBC-aware distance vector between two positions
   virtual cvm::rvector position_distance(cvm::atom_pos const &pos1,
-                                          cvm::atom_pos const &pos2) = 0;
+                                         cvm::atom_pos const &pos2) = 0;
 
   /// \brief Get the PBC-aware square distance between two positions;
   /// may be implemented independently from position_distance() for optimization purposes
   virtual cvm::real position_dist2(cvm::atom_pos const &pos1,
-                                    cvm::atom_pos const &pos2);
+                                   cvm::atom_pos const &pos2);
 
   /// \brief Get the closest periodic image to a reference position
   /// \param pos The position to look for the closest periodic image
   /// \param ref_pos The reference position
   virtual void select_closest_image(cvm::atom_pos &pos,
-                                     cvm::atom_pos const &ref_pos) = 0;
+                                    cvm::atom_pos const &ref_pos) = 0;
 
   /// \brief Perform select_closest_image() on a set of atomic positions
   ///
   /// After that, distance vectors can then be calculated directly,
   /// without using position_distance()
   void select_closest_images(std::vector<cvm::atom_pos> &pos,
-                              cvm::atom_pos const &ref_pos);
+                             cvm::atom_pos const &ref_pos);
 
   // **************** SCRIPTING INTERFACE ****************
 
@@ -164,13 +166,13 @@ public:
   virtual int run_force_callback() { return COLVARS_NOT_IMPLEMENTED; }
 
   virtual int run_colvar_callback(std::string const &name,
-                                std::vector<const colvarvalue *> const &cvcs,
-                                colvarvalue &value)
+                                  std::vector<const colvarvalue *> const &cvcs,
+                                  colvarvalue &value)
   { return COLVARS_NOT_IMPLEMENTED; }
 
   virtual int run_colvar_gradient_callback(std::string const &name,
-                                         std::vector<const colvarvalue *> const &cvcs,
-                                         std::vector<cvm::matrix2d<cvm::real> > &gradient)
+                                           std::vector<const colvarvalue *> const &cvcs,
+                                           std::vector<cvm::matrix2d<cvm::real> > &gradient)
   { return COLVARS_NOT_IMPLEMENTED; }
 
   // **************** INPUT/OUTPUT ****************
@@ -193,27 +195,78 @@ public:
   /// "filename" is a PDB file, use this field to determine which are
   /// the atoms to be set
   virtual int load_atoms(char const *filename,
-                           std::vector<cvm::atom> &atoms,
-                           std::string const &pdb_field,
-                           double const pdb_field_value = 0.0) = 0;
+                         std::vector<cvm::atom> &atoms,
+                         std::string const &pdb_field,
+                         double const pdb_field_value = 0.0) = 0;
 
   /// \brief Load the coordinates for a group of atoms from a file
   /// (usually a PDB); if "pos" is already allocated, the number of its
   /// elements must match the number of atoms in "filename"
   virtual int load_coords(char const *filename,
-                            std::vector<cvm::atom_pos> &pos,
-                            const std::vector<int> &indices,
-                            std::string const &pdb_field,
-                            double const pdb_field_value = 0.0) = 0;
+                          std::vector<cvm::atom_pos> &pos,
+                          const std::vector<int> &indices,
+                          std::string const &pdb_field,
+                          double const pdb_field_value = 0.0) = 0;
+
+protected:
+
+  /// \brief Open output files: by default, these are ofstream objects.
+  /// Allows redefinition to implement different output mechanisms
+  std::list<std::ostream *> output_files;
+  /// \brief Identifiers for output_stream objects: by default, these are the names of the files
+  std::list<std::string>    output_stream_names;
+
+public:
+
+  // TODO the following definitions may be moved to a .cpp file
+
+  /// \brief Returns a reference to the given output channel;
+  /// if this is not open already, then open it
+  virtual std::ostream * output_stream(std::string const &output_name)
+  {
+    std::list<std::ostream *>::iterator osi  = output_files.begin();
+    std::list<std::string>::iterator    osni = output_stream_names.begin();
+    for ( ; osi != output_files.end(); osi++, osni++) {
+      if (*osni == output_name) {
+        return *osi;
+      }
+    }
+    output_stream_names.push_back(output_name);
+    std::ofstream * os = new std::ofstream(output_name.c_str());
+    if (!os->is_open()) {
+      cvm::error("Error: cannot write to file \""+output_name+"\".\n",
+                 FILE_ERROR);
+    }
+    output_files.push_back(os);
+    return os;
+  }
+
+  /// \brief Closes the given output channel
+  virtual int close_output_stream(std::string const &output_name)
+  {
+    std::list<std::ostream *>::iterator osi  = output_files.begin();
+    std::list<std::string>::iterator    osni = output_stream_names.begin();
+    for ( ; osi != output_files.end(); osi++, osni++) {
+      if (*osni == output_name) {
+        ((std::ofstream *) (*osi))->close();
+        output_files.erase(osi);
+        output_stream_names.erase(osni);
+        return COLVARS_OK;
+      }
+    }
+    return COLVARS_ERROR;
+  }
 
   /// \brief Rename the given file, before overwriting it
   virtual int backup_file(char const *filename)
-  { return COLVARS_NOT_IMPLEMENTED; }
+  {
+    return COLVARS_NOT_IMPLEMENTED;
+  }
 };
 
 
 inline void colvarproxy::select_closest_images(std::vector<cvm::atom_pos> &pos,
-                                                cvm::atom_pos const &ref_pos)
+                                               cvm::atom_pos const &ref_pos)
 {
   for (std::vector<cvm::atom_pos>::iterator pi = pos.begin();
        pi != pos.end(); ++pi) {
@@ -222,7 +275,7 @@ inline void colvarproxy::select_closest_images(std::vector<cvm::atom_pos> &pos,
 }
 
 inline cvm::real colvarproxy::position_dist2(cvm::atom_pos const &pos1,
-                                              cvm::atom_pos const &pos2)
+                                             cvm::atom_pos const &pos2)
 {
   return (position_distance(pos1, pos2)).norm2();
 }
diff --git a/lib/colvars/colvartypes.h b/lib/colvars/colvartypes.h
index 61cfdf2695..aeb2a9facc 100644
--- a/lib/colvars/colvartypes.h
+++ b/lib/colvars/colvartypes.h
@@ -324,7 +324,6 @@ protected:
   public:
     T * data;
     size_t length;
-    friend class matrix2d;
     inline row(T * const row_data, size_t const inner_length)
       : data(row_data), length(inner_length)
     {}
-- 
GitLab


From 00834f6d844c378ef2b9a2db3337a32bee247af2 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 19 Feb 2015 18:23:31 +0000
Subject: [PATCH 250/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13127
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/GRANULAR/fix_pour.cpp                |  2 +-
 src/MC/fix_atom_swap.cpp                 |  1 -
 src/MC/fix_gcmc.cpp                      |  6 ------
 src/MISC/fix_deposit.cpp                 |  2 +-
 src/QEQ/fix_qeq.cpp                      |  3 ++-
 src/RIGID/fix_rigid_small.cpp            |  1 -
 src/USER-CUDA/cuda.cpp                   |  2 +-
 src/USER-CUDA/fix_aveforce_cuda.h        |  1 -
 src/USER-CUDA/fix_shake_cuda.h           |  2 --
 src/USER-EFF/compute_ke_atom_eff.cpp     |  3 ++-
 src/USER-EFF/compute_ke_eff.cpp          |  3 ++-
 src/USER-EFF/compute_temp_deform_eff.cpp |  7 ++++---
 src/USER-EFF/compute_temp_eff.cpp        |  7 ++++---
 src/USER-EFF/compute_temp_region_eff.cpp |  7 ++++---
 src/USER-EFF/fix_langevin_eff.cpp        | 18 +++++++++---------
 src/USER-EFF/fix_nh_eff.cpp              |  7 ++++---
 src/USER-EFF/fix_nve_eff.cpp             |  5 +++--
 src/USER-EFF/fix_nvt_sllod_eff.cpp       |  3 ++-
 src/USER-MISC/fix_ttm_mod.cpp            |  2 --
 src/compute_chunk_atom.cpp               |  9 ---------
 src/compute_temp_chunk.cpp               |  8 ++------
 src/compute_torque_chunk.cpp             |  2 +-
 src/create_bonds.cpp                     |  1 -
 src/delete_bonds.cpp                     |  2 ++
 src/neighbor.h                           |  6 ------
 25 files changed, 44 insertions(+), 66 deletions(-)

diff --git a/src/GRANULAR/fix_pour.cpp b/src/GRANULAR/fix_pour.cpp
index fa14c58eec..6ef6759f7f 100644
--- a/src/GRANULAR/fix_pour.cpp
+++ b/src/GRANULAR/fix_pour.cpp
@@ -370,7 +370,7 @@ void FixPour::init()
 
 void FixPour::pre_exchange()
 {
-  int i,j,m,flag,nlocalprev,imol,natom;
+  int i,m,flag,nlocalprev,imol,natom;
   double r[3],rotmat[3][3],quat[4],vnew[3];
   double *newcoord;
 
diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp
index 8419eef05c..7fafca1b1c 100644
--- a/src/MC/fix_atom_swap.cpp
+++ b/src/MC/fix_atom_swap.cpp
@@ -558,7 +558,6 @@ int FixAtomSwap::pick_j_swap_atom()
 void FixAtomSwap::update_semi_grand_atoms_list()
 {
   int nlocal = atom->nlocal;
-  int *type = atom->type;
   double **x = atom->x;
       
   if (nlocal > atom_swap_nmax) {
diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp
index 16979195c1..e4af71faf5 100644
--- a/src/MC/fix_gcmc.cpp
+++ b/src/MC/fix_gcmc.cpp
@@ -1077,9 +1077,6 @@ void FixGCMC::attempt_molecule_insertion()
     tagint maxtag_all;
     MPI_Allreduce(&maxtag,&maxtag_all,1,MPI_LMP_TAGINT,MPI_MAX,world);
     
-    int nfix = modify->nfix;
-    Fix **fix = modify->fix;
-
     int nlocalprev = atom->nlocal;
     
     double vnew[3];
@@ -1634,9 +1631,6 @@ void FixGCMC::attempt_molecule_insertion_full()
   tagint maxtag_all;
   MPI_Allreduce(&maxtag,&maxtag_all,1,MPI_LMP_TAGINT,MPI_MAX,world);
 
-  int nfix = modify->nfix;
-  Fix **fix = modify->fix;
-
   int nlocalprev = atom->nlocal;
   
   double com_coord[3];
diff --git a/src/MISC/fix_deposit.cpp b/src/MISC/fix_deposit.cpp
index c9f29844bc..1cf78d2dcc 100644
--- a/src/MISC/fix_deposit.cpp
+++ b/src/MISC/fix_deposit.cpp
@@ -257,7 +257,7 @@ void FixDeposit::init()
 
 void FixDeposit::pre_exchange()
 {
-  int i,j,m,n,nlocalprev,imol,natom,flag,flagall;
+  int i,m,n,nlocalprev,imol,natom,flag,flagall;
   double coord[3],lamda[3],delx,dely,delz,rsq;
   double r[3],vnew[3],rotmat[3][3],quat[4];
   double *newcoord;
diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp
index 9d5b82b540..b22136efd3 100644
--- a/src/QEQ/fix_qeq.cpp
+++ b/src/QEQ/fix_qeq.cpp
@@ -580,13 +580,14 @@ double FixQEq::parallel_norm( double *v, int n )
 
   ilist = list->ilist;
 
+  my_sum = 0.0;
   for( ii = 0; ii < n; ++ii ) {
     i = ilist[ii];
     if (atom->mask[i] & groupbit)
       my_sum += v[i]*v[i];
   }
 
-  MPI_Allreduce( &my_sum, &norm_sqr, 1, MPI_DOUBLE, MPI_SUM, world );
+  MPI_Allreduce(&my_sum, &norm_sqr, 1, MPI_DOUBLE, MPI_SUM, world);
 
   return sqrt( norm_sqr );
 }
diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp
index 3561322ff6..b0f3d56528 100644
--- a/src/RIGID/fix_rigid_small.cpp
+++ b/src/RIGID/fix_rigid_small.cpp
@@ -933,7 +933,6 @@ void FixRigidSmall::pre_neighbor()
 
 void FixRigidSmall::image_shift()
 {
-  int ibody;
   imageint tdim,bdim,xdim[3];
 
   imageint *image = atom->image;
diff --git a/src/USER-CUDA/cuda.cpp b/src/USER-CUDA/cuda.cpp
index 3e3d54f795..909b1259e5 100644
--- a/src/USER-CUDA/cuda.cpp
+++ b/src/USER-CUDA/cuda.cpp
@@ -571,7 +571,7 @@ void Cuda::checkResize()
   cu_atom->mass_host   = atom->mass;
 
   if(atom->map_style == 1) {
-    if((cu_map_array == NULL)) {
+    if(cu_map_array == NULL) {
       cu_map_array   = new cCudaData<int, int, x > (atom->get_map_array()   , & cu_atom->map_array     , atom->get_map_size());
     } else if(cu_map_array->dev_size() / sizeof(int) < atom->get_map_size()) {
       delete cu_map_array;
diff --git a/src/USER-CUDA/fix_aveforce_cuda.h b/src/USER-CUDA/fix_aveforce_cuda.h
index 07dfdb4e5e..c22e702ee2 100644
--- a/src/USER-CUDA/fix_aveforce_cuda.h
+++ b/src/USER-CUDA/fix_aveforce_cuda.h
@@ -57,7 +57,6 @@ class FixAveForceCuda : public Fix {
   double foriginal_all[4];
   double foriginal[4];
   cCudaData<double     , F_CFLOAT                   , x>* cu_foriginal;
-  int nlevels_respa;
   int varflag;
   int xvar,yvar,zvar,xstyle,ystyle,zstyle;
 
diff --git a/src/USER-CUDA/fix_shake_cuda.h b/src/USER-CUDA/fix_shake_cuda.h
index 03b2d79da7..577ea1daa4 100644
--- a/src/USER-CUDA/fix_shake_cuda.h
+++ b/src/USER-CUDA/fix_shake_cuda.h
@@ -96,9 +96,7 @@ class FixShakeCuda : public Fix {
   cCudaData<double           , X_CFLOAT , xy >* cu_xshake;
   cCudaData<int           , int            , xx >* cu_list;
   cCudaData<double           , ENERGY_CFLOAT , xx >* cu_virial;
-  int* countoccur;
 
-  int vflag;                            // virial flag
   double dtv,dtfsq;                     // timesteps for trial move
   double dtf_inner,dtf_innerhalf;       // timesteps for rRESPA trial move
 
diff --git a/src/USER-EFF/compute_ke_atom_eff.cpp b/src/USER-EFF/compute_ke_atom_eff.cpp
index 165a3c401d..3c29e801cb 100644
--- a/src/USER-EFF/compute_ke_atom_eff.cpp
+++ b/src/USER-EFF/compute_ke_atom_eff.cpp
@@ -17,6 +17,7 @@
 
 #include "math.h"
 #include "string.h"
+#include "stdlib.h"
 #include "compute_ke_atom_eff.h"
 #include "atom.h"
 #include "update.h"
@@ -98,7 +99,7 @@ void ComputeKEAtomEff::compute_peratom()
       if (mask[i] & groupbit) {
         ke[i] = 0.5 * mvv2e * mass[type[i]] *
           (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]);
-        if (fabs(spin[i])==1)
+        if (abs(spin[i])==1)
           ke[i] += 0.5 * mvv2e * mefactor * mass[type[i]] * ervel[i]*ervel[i];
       } else ke[i] = 0.0;
     }
diff --git a/src/USER-EFF/compute_ke_eff.cpp b/src/USER-EFF/compute_ke_eff.cpp
index 2549ca93aa..7d3487b69b 100644
--- a/src/USER-EFF/compute_ke_eff.cpp
+++ b/src/USER-EFF/compute_ke_eff.cpp
@@ -17,6 +17,7 @@
 
 #include "mpi.h"
 #include "math.h"
+#include "stdlib.h"
 #include "compute_ke_eff.h"
 #include "atom.h"
 #include "update.h"
@@ -72,7 +73,7 @@ double ComputeKEEff::compute_scalar()
       if (mask[i] & groupbit) {
         ke += mass[type[i]]*(v[i][0]*v[i][0] + v[i][1]*v[i][1] +
                              v[i][2]*v[i][2]);
-        if (fabs(spin[i])==1) ke += mefactor*mass[type[i]]*ervel[i]*ervel[i];
+        if (abs(spin[i])==1) ke += mefactor*mass[type[i]]*ervel[i]*ervel[i];
       }
   }
 
diff --git a/src/USER-EFF/compute_temp_deform_eff.cpp b/src/USER-EFF/compute_temp_deform_eff.cpp
index 45639145c1..30729097a4 100644
--- a/src/USER-EFF/compute_temp_deform_eff.cpp
+++ b/src/USER-EFF/compute_temp_deform_eff.cpp
@@ -18,6 +18,7 @@
 #include "mpi.h"
 #include "math.h"
 #include "string.h"
+#include "stdlib.h"
 #include "compute_temp_deform_eff.h"
 #include "domain.h"
 #include "atom.h"
@@ -113,7 +114,7 @@ void ComputeTempDeformEff::dof_compute()
   int one = 0;
   for (int i = 0; i < nlocal; i++)
     if (mask[i] & groupbit) {
-      if (fabs(spin[i]) == 1) one++;
+      if (abs(spin[i]) == 1) one++;
     }
   int nelectrons;
   MPI_Allreduce(&one,&nelectrons,1,MPI_INT,MPI_SUM,world);
@@ -166,7 +167,7 @@ double ComputeTempDeformEff::compute_scalar()
       if (mass) {
         t += (vthermal[0]*vthermal[0] + vthermal[1]*vthermal[1] +
               vthermal[2]*vthermal[2])* mass[type[i]];
-        if (fabs(spin[i])==1) t += mefactor*mass[type[i]]*ervel[i]*ervel[i];
+        if (abs(spin[i])==1) t += mefactor*mass[type[i]]*ervel[i]*ervel[i];
       }
     }
 
@@ -218,7 +219,7 @@ void ComputeTempDeformEff::compute_vector()
       t[3] += massone * vthermal[0]*vthermal[1];
       t[4] += massone * vthermal[0]*vthermal[2];
       t[5] += massone * vthermal[1]*vthermal[2];
-      if (fabs(spin[i])==1) {
+      if (abs(spin[i])==1) {
         t[0] += mefactor * massone * ervel[i]*ervel[i];
         t[1] += mefactor * massone * ervel[i]*ervel[i];
         t[2] += mefactor * massone * ervel[i]*ervel[i];
diff --git a/src/USER-EFF/compute_temp_eff.cpp b/src/USER-EFF/compute_temp_eff.cpp
index 4dcf7720c1..634bd83c06 100644
--- a/src/USER-EFF/compute_temp_eff.cpp
+++ b/src/USER-EFF/compute_temp_eff.cpp
@@ -18,6 +18,7 @@
 #include "mpi.h"
 #include "math.h"
 #include "string.h"
+#include "stdlib.h"
 #include "compute_temp_eff.h"
 #include "atom.h"
 #include "update.h"
@@ -78,7 +79,7 @@ void ComputeTempEff::dof_compute()
   int one = 0;
   for (int i = 0; i < nlocal; i++)
     if (mask[i] & groupbit) {
-      if (fabs(spin[i])==1) one++;
+      if (abs(spin[i])==1) one++;
     }
   int nelectrons;
   MPI_Allreduce(&one,&nelectrons,1,MPI_INT,MPI_SUM,world);
@@ -113,7 +114,7 @@ double ComputeTempEff::compute_scalar()
       if (mask[i] & groupbit) {
         t += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) *
           mass[type[i]];
-        if (fabs(spin[i])==1) t += mefactor*mass[type[i]]*ervel[i]*ervel[i];
+        if (abs(spin[i])==1) t += mefactor*mass[type[i]]*ervel[i]*ervel[i];
       }
     }
   }
@@ -153,7 +154,7 @@ void ComputeTempEff::compute_vector()
       t[3] += massone * v[i][0]*v[i][1];
       t[4] += massone * v[i][0]*v[i][2];
       t[5] += massone * v[i][1]*v[i][2];
-      if (fabs(spin[i])==1) {
+      if (abs(spin[i])==1) {
         t[0] += mefactor*massone*ervel[i]*ervel[i];
         t[1] += mefactor*massone*ervel[i]*ervel[i];
         t[2] += mefactor*massone*ervel[i]*ervel[i];
diff --git a/src/USER-EFF/compute_temp_region_eff.cpp b/src/USER-EFF/compute_temp_region_eff.cpp
index 6c86256eb4..d2517d8791 100644
--- a/src/USER-EFF/compute_temp_region_eff.cpp
+++ b/src/USER-EFF/compute_temp_region_eff.cpp
@@ -18,6 +18,7 @@
 #include "mpi.h"
 #include "math.h"
 #include "string.h"
+#include "stdlib.h"
 #include "compute_temp_region_eff.h"
 #include "atom.h"
 #include "update.h"
@@ -134,7 +135,7 @@ double ComputeTempRegionEff::compute_scalar()
         count++;
         t += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) *
           mass[type[i]];
-        if (fabs(spin[i])==1) {
+        if (abs(spin[i])==1) {
           t += mefactor*mass[type[i]]*ervel[i]*ervel[i];
           ecount++;
         }
@@ -151,7 +152,7 @@ double ComputeTempRegionEff::compute_scalar()
   int one = 0;
   for (int i = 0; i < nlocal; i++)
     if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) {
-      if (fabs(spin[i])==1) one++;
+      if (abs(spin[i])==1) one++;
     }
 
   if (dof > 0) scalar = force->mvv2e * tarray_all[1] / (dof * force->boltz);
@@ -194,7 +195,7 @@ void ComputeTempRegionEff::compute_vector()
       t[4] += massone * v[i][0]*v[i][2];
       t[5] += massone * v[i][1]*v[i][2];
 
-      if (fabs(spin[i])==1) {
+      if (abs(spin[i])==1) {
         t[0] += mefactor * massone * ervel[i]*ervel[i];
         t[1] += mefactor * massone * ervel[i]*ervel[i];
         t[2] += mefactor * massone * ervel[i]*ervel[i];
diff --git a/src/USER-EFF/fix_langevin_eff.cpp b/src/USER-EFF/fix_langevin_eff.cpp
index 826c606818..dec460da93 100644
--- a/src/USER-EFF/fix_langevin_eff.cpp
+++ b/src/USER-EFF/fix_langevin_eff.cpp
@@ -151,7 +151,7 @@ void FixLangevinEff::post_force_no_tally()
   int one = 0;
   for (int i = 0; i < nlocal; i++)
     if (mask[i] & groupbit) {
-      if (fabs(spin[i])==1) one++;
+      if (abs(spin[i])==1) one++;
     }
   int nelectrons, dofelectrons, dofnuclei;
   MPI_Allreduce(&one,&nelectrons,1,MPI_INT,MPI_SUM,world);
@@ -177,7 +177,7 @@ void FixLangevinEff::post_force_no_tally()
         fsum[0] += fran[0];
         fsum[1] += fran[1];
         fsum[2] += fran[2];
-        if (fabs(spin[i])==1) {
+        if (abs(spin[i])==1) {
           fran[3] = sqrtmefactor*gamma2*(random->uniform()-0.5);
           erforce[i] += mefactor*gamma1*ervel[i]+fran[3];
           fsum[3] += fran[3];
@@ -204,7 +204,7 @@ void FixLangevinEff::post_force_no_tally()
         fsum[0] += fran[0];
         fsum[1] += fran[1];
         fsum[2] += fran[2];
-        if (fabs(spin[i])==1) {
+        if (abs(spin[i])==1) {
           fran[3] = sqrtmefactor*gamma2*(random->uniform()-0.5);
           if (ervel[i] != 0.0) erforce[i] += mefactor*gamma1*ervel[i]+fran[3];
           fsum[3] += fran[3];
@@ -227,7 +227,7 @@ void FixLangevinEff::post_force_no_tally()
         f[i][0] -= fsumall[0];
         f[i][1] -= fsumall[1];
         f[i][2] -= fsumall[2];
-        if (fabs(spin[i])==1) erforce[i] -= fsumall[3];
+        if (abs(spin[i])==1) erforce[i] -= fsumall[3];
       }
     }
   }
@@ -320,7 +320,7 @@ void FixLangevinEff::post_force_tally()
   int one = 0;
   for (int i = 0; i < nlocal; i++)
     if (mask[i] & groupbit) {
-      if (fabs(spin[i])==1) one++;
+      if (abs(spin[i])==1) one++;
     }
   int nelectrons, dofelectrons, dofnuclei;
   MPI_Allreduce(&one,&nelectrons,1,MPI_INT,MPI_SUM,world);
@@ -343,7 +343,7 @@ void FixLangevinEff::post_force_tally()
         f[i][0] += flangevin[i][0];
         f[i][1] += flangevin[i][1];
         f[i][2] += flangevin[i][2];
-        if (fabs(spin[i])==1) {
+        if (abs(spin[i])==1) {
           erforcelangevin[i] = mefactor*gamma1*ervel[i]+sqrtmefactor*gamma2*(random->uniform()-0.5);
           erforce[i] += erforcelangevin[i];
         }
@@ -366,7 +366,7 @@ void FixLangevinEff::post_force_tally()
         else flangevin[i][1] = 0.0;
         if (v[i][2] != 0.0) f[i][2] += flangevin[i][2];
         else flangevin[i][2] = 0.0;
-        if (fabs(spin[i])==1) {
+        if (abs(spin[i])==1) {
           erforcelangevin[i] = mefactor*gamma1*ervel[i]+sqrtmefactor*gamma2*(random->uniform()-0.5);
           if (ervel[i] != 0.0) erforce[i] += erforcelangevin[i];
           else erforcelangevin[i] = 0.0;
@@ -396,7 +396,7 @@ void FixLangevinEff::end_of_step()
     if (mask[i] & groupbit) {
       energy_onestep += flangevin[i][0]*v[i][0] + flangevin[i][1]*v[i][1] +
           flangevin[i][2]*v[i][2];
-      if (fabs(spin[i])==1) energy_onestep += erforcelangevin[i];
+      if (abs(spin[i])==1) energy_onestep += erforcelangevin[i];
     }
   energy += energy_onestep*update->dt;
 }
@@ -420,7 +420,7 @@ double FixLangevinEff::compute_scalar()
       if (mask[i] & groupbit) {
         energy_onestep += flangevin[i][0]*v[i][0] + flangevin[i][1]*v[i][1] +
           flangevin[i][2]*v[i][2];
-        if (fabs(spin[i])==1) energy_onestep += erforcelangevin[i];
+        if (abs(spin[i])==1) energy_onestep += erforcelangevin[i];
       }
     energy = 0.5*energy_onestep*update->dt;
   }
diff --git a/src/USER-EFF/fix_nh_eff.cpp b/src/USER-EFF/fix_nh_eff.cpp
index 1f996a565d..ca38fc7e73 100644
--- a/src/USER-EFF/fix_nh_eff.cpp
+++ b/src/USER-EFF/fix_nh_eff.cpp
@@ -16,6 +16,7 @@
 ------------------------------------------------------------------------- */
 
 #include "math.h"
+#include "stdlib.h"
 #include "fix_nh_eff.h"
 #include "atom.h"
 #include "atom_vec.h"
@@ -60,7 +61,7 @@ void FixNHEff::nve_v()
 
   for (int i = 0; i < nlocal; i++) {
     if (mask[i] & groupbit) {
-      if (fabs(spin[i])==1) {
+      if (abs(spin[i])==1) {
         dtfm = dtf / mass[type[i]];
         ervel[i] = dtfm * erforce[i] / mefactor;
       }
@@ -87,7 +88,7 @@ void FixNHEff::nve_x()
 
   for (int i = 0; i < nlocal; i++)
     if (mask[i] & groupbit)
-      if (fabs(spin[i])==1) eradius[i] += dtv * ervel[i];
+      if (abs(spin[i])==1) eradius[i] += dtv * ervel[i];
 }
 
 /* ----------------------------------------------------------------------
@@ -108,5 +109,5 @@ void FixNHEff::nh_v_temp()
 
   for (int i = 0; i < nlocal; i++)
     if (mask[i] & groupbit)
-      if (fabs(spin[i])==1) ervel[i] *= factor_eta;
+      if (abs(spin[i])==1) ervel[i] *= factor_eta;
 }
diff --git a/src/USER-EFF/fix_nve_eff.cpp b/src/USER-EFF/fix_nve_eff.cpp
index afe442ba5e..d1aefaa768 100644
--- a/src/USER-EFF/fix_nve_eff.cpp
+++ b/src/USER-EFF/fix_nve_eff.cpp
@@ -18,6 +18,7 @@
 #include "math.h"
 #include "stdio.h"
 #include "string.h"
+#include "stdlib.h"
 #include "fix_nve_eff.h"
 #include "atom.h"
 #include "force.h"
@@ -100,7 +101,7 @@ void FixNVEEff::initial_integrate(int vflag)
         x[i][0] += dtv * v[i][0];
         x[i][1] += dtv * v[i][1];
         x[i][2] += dtv * v[i][2];
-        if (fabs(spin[i])==1) {
+        if (abs(spin[i])==1) {
           ervel[i] += dtfm * erforce[i] / mefactor;
           eradius[i] += dtv * ervel[i];
         }
@@ -136,7 +137,7 @@ void FixNVEEff::final_integrate()
         v[i][0] += dtfm * f[i][0];
         v[i][1] += dtfm * f[i][1];
         v[i][2] += dtfm * f[i][2];
-        if (fabs(spin[i])==1)
+        if (abs(spin[i])==1)
           ervel[i] += dtfm * erforce[i] / mefactor;
       }
     }
diff --git a/src/USER-EFF/fix_nvt_sllod_eff.cpp b/src/USER-EFF/fix_nvt_sllod_eff.cpp
index 95e52c1403..46b49331b0 100644
--- a/src/USER-EFF/fix_nvt_sllod_eff.cpp
+++ b/src/USER-EFF/fix_nvt_sllod_eff.cpp
@@ -12,6 +12,7 @@
 ------------------------------------------------------------------------- */
 
 #include "math.h"
+#include "stdlib.h"
 #include "fix_nvt_sllod_eff.h"
 #include "math_extra.h"
 #include "atom.h"
@@ -122,7 +123,7 @@ void FixNVTSllodEff::nh_v_temp()
       v[i][1] = v[i][1]*factor_eta - dthalf*vdelu[1];
       v[i][2] = v[i][2]*factor_eta - dthalf*vdelu[2];
       temperature->restore_bias(i,v[i]);
-      if (fabs(spin[i])==1)
+      if (abs(spin[i])==1)
         ervel[i] = ervel[i]*factor_eta -
           dthalf*sqrt(vdelu[0]*vdelu[0]+vdelu[1]*vdelu[1]+vdelu[2]*vdelu[2]);
     }
diff --git a/src/USER-MISC/fix_ttm_mod.cpp b/src/USER-MISC/fix_ttm_mod.cpp
index c72c2c97d0..dcbca2debc 100644
--- a/src/USER-MISC/fix_ttm_mod.cpp
+++ b/src/USER-MISC/fix_ttm_mod.cpp
@@ -380,12 +380,10 @@ void FixTTMMod::post_force(int vflag)
           if (left_ynode == -1) left_ynode = nynodes - 1;
           if (left_znode == -1) left_znode = nznodes - 1;
           double T_i = T_electron[ixnode][iynode][iznode];
-          double T_il = T_electron[left_xnode][iynode][iznode];
           double T_ir = T_electron[right_xnode][iynode][iznode];
           double T_iu = T_electron[ixnode][right_ynode][iznode];
           double T_if = T_electron[ixnode][iynode][right_znode];
           double C_i = el_properties(T_electron[ixnode][iynode][iznode]).el_heat_capacity;
-          double C_il = el_properties(T_electron[left_xnode][iynode][iznode]).el_heat_capacity;
           double C_ir = el_properties(T_electron[right_xnode][iynode][iznode]).el_heat_capacity;
           double C_iu = el_properties(T_electron[ixnode][right_ynode][iznode]).el_heat_capacity;
           double C_if = el_properties(T_electron[ixnode][iynode][right_znode]).el_heat_capacity;
diff --git a/src/compute_chunk_atom.cpp b/src/compute_chunk_atom.cpp
index 4ffe9c4c13..7197767b4a 100644
--- a/src/compute_chunk_atom.cpp
+++ b/src/compute_chunk_atom.cpp
@@ -629,7 +629,6 @@ void ComputeChunkAtom::compute_ichunk()
     if (binflag) {
       for (i = 0; i < nlocal; i++) {
         if (exclude[i]) continue;
-        int old = ichunk[i];
         if (hash->find(ichunk[i]) == hash->end()) exclude[i] = 1;
         else ichunk[i] = hash->find(ichunk[i])->second;
       }
@@ -672,7 +671,6 @@ void ComputeChunkAtom::compute_ichunk()
   // if newly calculated IDs need to persist, store them in fixstore
   // yes if idsflag = ONCE or idsflag = NFREQ and lock is in place
 
-  int save = 0;
   if (idsflag == ONCE || (idsflag == NFREQ && lockfix)) { 
     double *vstore = fixstore->vstore;
     int nlocal = atom->nlocal;
@@ -867,7 +865,6 @@ void ComputeChunkAtom::assign_chunk_ids()
 
     if (argindex == 0) {
       double *vec = fchunk->vector_atom;
-      int n = nlocal;
       for (i = 0; i < nlocal; i++) {
         if (exclude[i]) continue;
         ichunk[i] = static_cast<int> (vec[i]);
@@ -1201,10 +1198,8 @@ void ComputeChunkAtom::atom2bin1d()
   int i,ibin;
   double *boxlo,*boxhi,*prd;
   double xremap;
-  double lamda[3];
 
   double **x = atom->x;
-  int *mask = atom->mask;
   int nlocal = atom->nlocal;
 
   int idim = dim[0];
@@ -1275,10 +1270,8 @@ void ComputeChunkAtom::atom2bin2d()
   int i,ibin,i1bin,i2bin;
   double *boxlo,*boxhi,*prd;
   double xremap,yremap;
-  double lamda[3];
 
   double **x = atom->x;
-  int *mask = atom->mask;
   int nlocal = atom->nlocal;
 
   int idim = dim[0];
@@ -1380,10 +1373,8 @@ void ComputeChunkAtom::atom2bin3d()
   int i,ibin,i1bin,i2bin,i3bin;
   double *boxlo,*boxhi,*prd;
   double xremap,yremap,zremap;
-  double lamda[3];
 
   double **x = atom->x;
-  int *mask = atom->mask;
   int nlocal = atom->nlocal;
 
   int idim = dim[0];
diff --git a/src/compute_temp_chunk.cpp b/src/compute_temp_chunk.cpp
index fdd800f3a7..2d36bdf0b7 100644
--- a/src/compute_temp_chunk.cpp
+++ b/src/compute_temp_chunk.cpp
@@ -384,8 +384,6 @@ void ComputeTempChunk::compute_vector()
 
 void ComputeTempChunk::compute_array()
 {
-  int index;
-
   invoked_array = update->ntimestep;
 
   // compute chunk/atom assigns atoms to chunk IDs
@@ -394,7 +392,6 @@ void ComputeTempChunk::compute_array()
 
   nchunk = cchunk->setup_chunks();
   cchunk->compute_ichunk();
-  int *ichunk = cchunk->ichunk;
 
   if (nchunk > maxchunk) allocate();
   size_array_rows = nchunk;
@@ -573,7 +570,7 @@ void ComputeTempChunk::temperature(int icol)
 
 void ComputeTempChunk::kecom(int icol)
 {
-  int i,index;
+  int index;
   int *ichunk = cchunk->ichunk;
 
   // zero local per-chunk values
@@ -582,7 +579,6 @@ void ComputeTempChunk::kecom(int icol)
 
   // per-chunk COM KE
 
-  double **v = atom->v;
   double *mass = atom->mass;
   double *rmass = atom->rmass;
   int *mask = atom->mask;
@@ -629,7 +625,7 @@ void ComputeTempChunk::kecom(int icol)
 
 void ComputeTempChunk::internal(int icol)
 {
-  int i,index;
+  int index;
   int *ichunk = cchunk->ichunk;
 
   // zero local per-chunk values
diff --git a/src/compute_torque_chunk.cpp b/src/compute_torque_chunk.cpp
index 220f1e9da5..6b49d98f05 100644
--- a/src/compute_torque_chunk.cpp
+++ b/src/compute_torque_chunk.cpp
@@ -84,7 +84,7 @@ void ComputeTorqueChunk::init()
 
 void ComputeTorqueChunk::compute_array()
 {
-  int i,j,index;
+  int i,index;
   double dx,dy,dz,massone;
   double unwrap[3];
 
diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp
index c56adbfd13..a471285724 100644
--- a/src/create_bonds.cpp
+++ b/src/create_bonds.cpp
@@ -140,7 +140,6 @@ void CreateBonds::command(int narg, char **arg)
   int i,j,ii,jj,inum,jnum,flag;
   double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
   int *ilist,*jlist,*numneigh,**firstneigh;
-  double factor_lj,factor_coul;
 
   inum = list->inum;
   ilist = list->ilist;
diff --git a/src/delete_bonds.cpp b/src/delete_bonds.cpp
index c4823cc01b..6ed4d211d1 100644
--- a/src/delete_bonds.cpp
+++ b/src/delete_bonds.cpp
@@ -25,6 +25,8 @@
 #include "special.h"
 #include "error.h"
 
+#include <stdlib.h>
+
 using namespace LAMMPS_NS;
 
 enum{MULTI,ATOM,BOND,ANGLE,DIHEDRAL,IMPROPER,STATS};
diff --git a/src/neighbor.h b/src/neighbor.h
index 01402ab339..8224a97e10 100644
--- a/src/neighbor.h
+++ b/src/neighbor.h
@@ -382,12 +382,6 @@ The number of nlocal + nghost atoms on a processor
 is limited by the size of a 32-bit integer with 2 bits
 removed for masking 1-2, 1-3, 1-4 neighbors.
 
-W: Building an occasional neighobr list when atoms may have moved too far
-
-This can cause LAMMPS to crash when the neighbor list is built.
-The solution is to check for building the regular neighbor lists
-more frequently.
-
 E: Domain too large for neighbor bins
 
 The domain has become extremely large so that neighbor bins cannot be
-- 
GitLab


From 58f6f569538600eb2aaff8a3a14479dbdc942c87 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 19 Feb 2015 18:24:06 +0000
Subject: [PATCH 251/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13128
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/delete_bonds.cpp | 2 --
 1 file changed, 2 deletions(-)

diff --git a/src/delete_bonds.cpp b/src/delete_bonds.cpp
index 6ed4d211d1..c4823cc01b 100644
--- a/src/delete_bonds.cpp
+++ b/src/delete_bonds.cpp
@@ -25,8 +25,6 @@
 #include "special.h"
 #include "error.h"
 
-#include <stdlib.h>
-
 using namespace LAMMPS_NS;
 
 enum{MULTI,ATOM,BOND,ANGLE,DIHEDRAL,IMPROPER,STATS};
-- 
GitLab


From ccac6df71dccf1fbcaefec02aea35f67550fee06 Mon Sep 17 00:00:00 2001
From: pscrozi <pscrozi@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 19 Feb 2015 23:17:27 +0000
Subject: [PATCH 252/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13129
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/kspace.cpp | 7 +++++--
 src/kspace.h   | 2 ++
 2 files changed, 7 insertions(+), 2 deletions(-)

diff --git a/src/kspace.cpp b/src/kspace.cpp
index 69b997b8fb..16ed8be14b 100644
--- a/src/kspace.cpp
+++ b/src/kspace.cpp
@@ -70,6 +70,7 @@ KSpace::KSpace(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   adjust_cutoff_flag = 1;
   scalar_pressure_flag = 0;
   warn_nonneutral = 1;
+  warn_nocharge = 1;
 
   accuracy_absolute = -1.0;
   accuracy_real_6 = -1.0;
@@ -279,8 +280,10 @@ void KSpace::qsum_qsq()
   MPI_Allreduce(&qsum_local,&qsum,1,MPI_DOUBLE,MPI_SUM,world);
   MPI_Allreduce(&qsqsum_local,&qsqsum,1,MPI_DOUBLE,MPI_SUM,world);
 
-  if (qsqsum == 0.0)
-    error->all(FLERR,"Cannot use kspace solver on system with no charge");
+  if ((qsqsum == 0.0) && (comm->me == 0) && warn_nocharge) {
+    error->warning(FLERR,"Using kspace solver on system with no charge");
+    warn_nocharge = 0;
+  }
 
   q2 = qsqsum * force->qqrd2e;
 
diff --git a/src/kspace.h b/src/kspace.h
index b51a865c85..157e028e58 100644
--- a/src/kspace.h
+++ b/src/kspace.h
@@ -56,6 +56,8 @@ class KSpace : protected Pointers {
   int warn_nonneutral;           // 0 = error if non-neutral system
                                  // 1 = warn once if non-neutral system
                                  // 2 = warn, but already warned
+  int warn_nocharge;             // 0 = already warned
+                                 // 1 = warn if zero charge
 
   int order,order_6,order_allocated;
   double accuracy;                  // accuracy of KSpace solver (force units)
-- 
GitLab


From bb6d9e903b2d93060c995342115963ecb776ccd3 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 19 Feb 2015 23:26:10 +0000
Subject: [PATCH 253/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13130
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/QEQ/fix_qeq.cpp        | 21 ++++++++++++++-------
 src/QEQ/fix_qeq.h          |  1 +
 src/QEQ/fix_qeq_slater.cpp | 29 +++++++++++++++++++++++++++++
 src/QEQ/fix_qeq_slater.h   |  3 +++
 4 files changed, 47 insertions(+), 7 deletions(-)

diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp
index b22136efd3..96e7a036b9 100644
--- a/src/QEQ/fix_qeq.cpp
+++ b/src/QEQ/fix_qeq.cpp
@@ -91,6 +91,7 @@ FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) :
   qf = NULL;
   q1 = NULL;
   q2 = NULL;
+  streitz_flag = 0;
 
   comm_forward = comm_reverse = 1;
 
@@ -105,7 +106,11 @@ FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) :
     for (int j = 0; j < nprev; ++j )
       s_hist[i][j] = t_hist[i][j] = atom->q[i];
 
-  read_file(arg[7]);
+  if (strcmp(arg[7],"coul/streitz") == 0) {
+    streitz_flag = 1;
+  } else {
+    read_file(arg[7]);
+  }
 
 }
 
@@ -124,11 +129,13 @@ FixQEq::~FixQEq()
 
   memory->destroy(shld);
 
-  memory->destroy(chi);
-  memory->destroy(eta);
-  memory->destroy(gamma);
-  memory->destroy(zeta);
-  memory->destroy(zcore);
+  if (!streitz_flag) {
+    memory->destroy(chi);
+    memory->destroy(eta);
+    memory->destroy(gamma);
+    memory->destroy(zeta);
+    memory->destroy(zcore);
+  }
 }
 
 /* ---------------------------------------------------------------------- */
@@ -587,7 +594,7 @@ double FixQEq::parallel_norm( double *v, int n )
       my_sum += v[i]*v[i];
   }
 
-  MPI_Allreduce(&my_sum, &norm_sqr, 1, MPI_DOUBLE, MPI_SUM, world);
+  MPI_Allreduce( &my_sum, &norm_sqr, 1, MPI_DOUBLE, MPI_SUM, world );
 
   return sqrt( norm_sqr );
 }
diff --git a/src/QEQ/fix_qeq.h b/src/QEQ/fix_qeq.h
index fa197254f7..425c1ffedc 100644
--- a/src/QEQ/fix_qeq.h
+++ b/src/QEQ/fix_qeq.h
@@ -71,6 +71,7 @@ class FixQEq : public Fix {
   double *chi,*eta,*gamma,*zeta,*zcore;  // qeq parameters
   double *chizj;
   double **shld;
+  int streitz_flag;
 
   bigint ngroup;
 
diff --git a/src/QEQ/fix_qeq_slater.cpp b/src/QEQ/fix_qeq_slater.cpp
index 6f76ca8c4c..95d0079fe0 100644
--- a/src/QEQ/fix_qeq_slater.cpp
+++ b/src/QEQ/fix_qeq_slater.cpp
@@ -56,6 +56,8 @@ FixQEqSlater::FixQEqSlater(LAMMPS *lmp, int narg, char **arg) :
       iarg += 2;
     } else error->all(FLERR,"Illegal fix qeq/slater command");
   }
+
+  if (streitz_flag) extract();
 }
 
 /* ---------------------------------------------------------------------- */
@@ -86,6 +88,33 @@ void FixQEqSlater::init()
 
 /* ---------------------------------------------------------------------- */
 
+void FixQEqSlater::extract()
+{
+  int ntypes = atom->ntypes;
+
+  memory->create(chi,ntypes+1,"qeq:chi");
+  memory->create(eta,ntypes+1,"qeq:eta");
+  memory->create(gamma,ntypes+1,"qeq:gamma");
+  memory->create(zeta,ntypes+1,"qeq:zeta");
+  memory->create(zcore,ntypes+1,"qeq:zcore");
+
+  Pair *pair = force->pair_match("coul/streitz",1);
+  if (pair == NULL) error->all(FLERR,"No pair coul/streitz for fix qeq/slater");
+  int tmp;
+  chi = (double *) pair->extract("chi",tmp);
+  eta = (double *) pair->extract("eta",tmp);
+  gamma = (double *) pair->extract("gamma",tmp);
+  zeta = (double *) pair->extract("zeta",tmp);
+  zcore = (double *) pair->extract("zcore",tmp);
+  if (chi == NULL || eta == NULL || gamma == NULL 
+                  || zeta == NULL || zcore == NULL)
+    error->all(FLERR,
+	"Fix qeq/slater could not extract params from pair coul/streitz");
+
+}
+
+/* ---------------------------------------------------------------------- */
+
 void FixQEqSlater::pre_force(int vflag)
 {
   if (update->ntimestep % nevery) return;
diff --git a/src/QEQ/fix_qeq_slater.h b/src/QEQ/fix_qeq_slater.h
index ebd1efb31f..c0174ee7c1 100644
--- a/src/QEQ/fix_qeq_slater.h
+++ b/src/QEQ/fix_qeq_slater.h
@@ -37,6 +37,9 @@ class FixQEqSlater : public FixQEq {
   void compute_H();
   double calculate_H(double, double, double, double, double &);
   double calculate_H_wolf(double, double, double, double, double &);
+  void extract();
+
+  class PairCoulStreitz *streitz;
 };
 }
 #endif
-- 
GitLab


From 5d5675fae9059bba42dc404ad5201174c0941580 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 19 Feb 2015 23:29:49 +0000
Subject: [PATCH 254/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13131
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/pair_coul_streitz.cpp | 857 ++++++++++++++++++++++++++++++++++++++
 src/pair_coul_streitz.h   |  92 ++++
 2 files changed, 949 insertions(+)
 create mode 100644 src/pair_coul_streitz.cpp
 create mode 100644 src/pair_coul_streitz.h

diff --git a/src/pair_coul_streitz.cpp b/src/pair_coul_streitz.cpp
new file mode 100644
index 0000000000..a715c1ebc8
--- /dev/null
+++ b/src/pair_coul_streitz.cpp
@@ -0,0 +1,857 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Ray Shan (Sandia)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "pair_coul_streitz.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "kspace.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "group.h"
+#include "update.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define MAXLINE 1024
+#define DELTA 4
+#define PGDELTA 1
+#define MAXNEIGH 24
+
+/* ---------------------------------------------------------------------- */
+
+PairCoulStreitz::PairCoulStreitz(LAMMPS *lmp) : Pair(lmp)
+{
+  single_enable = 0;
+  restartinfo = 0;
+  one_coeff = 1;
+  nmax = 0;
+  nelements = 0;
+
+  elements = NULL;
+  nparams = 0;
+  maxparam = 0;
+  params = NULL;
+  elem2param = NULL;
+}
+
+/* ----------------------------------------------------------------------
+   check if allocated, since class can be destructed when incomplete
+------------------------------------------------------------------------- */
+
+PairCoulStreitz::~PairCoulStreitz()
+{
+  if (elements)
+    for (int i = 0; i < nelements; i++) delete [] elements[i];
+
+  delete [] elements;
+  memory->sfree(params);
+  memory->destroy(elem2param);
+
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+    memory->destroy(scale);
+    memory->destroy(qeq_x);
+    memory->destroy(qeq_j);
+    memory->destroy(qeq_g);
+    memory->destroy(qeq_z);
+    memory->destroy(qeq_c);
+    delete [] map;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairCoulStreitz::allocate()
+{
+ allocated = 1;
+ int n = atom->ntypes;
+
+ memory->create(setflag,n+1,n+1,"pair:setflag");
+ memory->create(cutsq,n+1,n+1,"pair:cutsq");
+ memory->create(scale,n+1,n+1,"pair:scale");
+ memory->create(qeq_x,n+1,"pair:qeq_x");
+ memory->create(qeq_j,n+1,"pair:qeq_j");
+ memory->create(qeq_g,n+1,"pair:qeq_g");
+ memory->create(qeq_z,n+1,"pair:qeq_z");
+ memory->create(qeq_c,n+1,"pair:qeq_c");
+
+ map = new int[n+1];
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairCoulStreitz::settings(int narg, char **arg)
+{
+  if (narg < 2) error->all(FLERR,"Illegal pair_style command");
+
+  cut_coul = force->numeric(FLERR,arg[0]);
+
+  if (strcmp(arg[1],"wolf") == 0){
+    kspacetype = 1;
+    g_wolf = force->numeric(FLERR,arg[2]);
+  } else if (strcmp(arg[1],"ewald") == 0){
+    ewaldflag = pppmflag = 1;
+    kspacetype = 2;
+  } else {
+    error->all(FLERR,"Illegal pair_style command");
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairCoulStreitz::coeff(int narg, char **arg)
+{
+  int i,j,n;
+
+  if (!allocated) allocate();
+
+  if (narg != 3 + atom->ntypes)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+
+  // insure I,J args are * *
+
+  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+
+  // read args that map atom types to elements in potential file
+  // map[i] = which element the Ith atom type is, -1 if NULL
+  // nelements = # of unique elements
+  // elements = list of element names
+
+  if (elements) {
+    for (i = 0; i < nelements; i++) delete [] elements[i];
+    delete [] elements;
+  }
+  elements = new char*[atom->ntypes];
+  for (i = 0; i < atom->ntypes; i++) elements[i] = NULL;
+
+  nelements = 0;
+  for (i = 3; i < narg; i++) {
+    if (strcmp(arg[i],"NULL") == 0) {
+      map[i-2] = -1;
+      continue;
+    }
+    for (j = 0; j < nelements; j++)
+      if (strcmp(arg[i],elements[j]) == 0) break;
+    map[i-2] = j;
+    if (j == nelements) {
+      n = strlen(arg[i]) + 1;
+      elements[j] = new char[n];
+      strcpy(elements[j],arg[i]);
+      nelements++;
+    }
+  }
+
+  // read potential file and initialize potential parameters
+
+  read_file(arg[2]);
+  setup();
+  n = atom->ntypes;
+
+  // clear setflag since coeff() called once with I,J = * *
+
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  // set setflag i,j for type pairs where both are mapped to elements
+
+  int count = 0;
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      if (map[i] >= 0 && map[j] >= 0) {
+	scale[i][j] = 1.0;
+        setflag[i][j] = 1;
+        count++;
+      }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairCoulStreitz::init_style()
+{
+  if (!atom->q_flag)
+    error->all(FLERR,"Pair style coul/sm requires atom attribute q");
+
+  //neighbor->request(this);
+  int irequest = neighbor->request(this,instance_me);
+  neighbor->requests[irequest]->half = 0;
+  neighbor->requests[irequest]->full = 1;
+
+  cut_coulsq = cut_coul * cut_coul;
+
+  // insure use of KSpace long-range solver when ewald specified, set g_ewald
+
+  if (ewaldflag) {
+    if (force->kspace == NULL)
+      error->all(FLERR,"Pair style requires KSpace style ewald");
+    g_ewald = force->kspace->g_ewald;
+  }
+
+  // ptr to QEQ fix
+  //for (i = 0; i < modify->nfix; i++)
+  //  if (strcmp(modify->fix[i]->style,"qeq") == 0) break;
+  //if (i < modify->nfix) fixqeq = (FixQEQ *) modify->fix[i];
+  //else fixqeq = NULL;
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairCoulStreitz::init_one(int i, int j)
+{
+  scale[j][i] = scale[i][j];
+
+  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+  return cut_coul;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairCoulStreitz::read_file(char *file)
+{
+  int params_per_line = 6;
+  char **words = new char*[params_per_line+1];
+
+  memory->sfree(params);
+  params = NULL;
+  nparams = 0;
+  maxparam = 0;
+
+  // open file on proc 0
+
+  FILE *fp;
+  if (comm->me == 0) {
+    fp = fopen(file,"r");
+    if (fp == NULL) {
+      char str[128];
+      sprintf(str,"Cannot open coul/Streitz potential file %s",file);
+      error->one(FLERR,str);
+    }
+  }
+
+  // read each line out of file, skipping blank lines or leading '#'
+  // store line of params if all 3 element tags are in element list
+
+  int n,nwords,ielement;
+  char line[MAXLINE],*ptr;
+  int eof = 0;
+
+  while (1) {
+    if (comm->me == 0) {
+      ptr = fgets(line,MAXLINE,fp);
+      if (ptr == NULL) {
+        eof = 1;
+        fclose(fp);
+      } else n = strlen(line) + 1;
+    }
+    MPI_Bcast(&eof,1,MPI_INT,0,world);
+    if (eof) break;
+    MPI_Bcast(&n,1,MPI_INT,0,world);
+    MPI_Bcast(line,n,MPI_CHAR,0,world);
+
+    // strip comment, skip line if blank
+
+    if (ptr = strchr(line,'#')) *ptr = '\0';
+    nwords = atom->count_words(line);
+    if (nwords == 0) continue;
+
+    // concatenate additional lines until have params_per_line words
+
+    while (nwords < params_per_line) {
+      n = strlen(line);
+      if (comm->me == 0) {
+        ptr = fgets(&line[n],MAXLINE-n,fp);
+        if (ptr == NULL) {
+          eof = 1;
+          fclose(fp);
+        } else n = strlen(line) + 1;
+      }
+      MPI_Bcast(&eof,1,MPI_INT,0,world);
+      if (eof) break;
+      MPI_Bcast(&n,1,MPI_INT,0,world);
+      MPI_Bcast(line,n,MPI_CHAR,0,world);
+      if (ptr = strchr(line,'#')) *ptr = '\0';
+      nwords = atom->count_words(line);
+    }
+
+    if (nwords != params_per_line)
+      error->all(FLERR,"Incorrect format in coul/Streitz potential file");
+
+    // words = ptrs to all words in line
+
+    nwords = 0;
+    words[nwords++] = strtok(line," \t\n\r\f");
+    while (words[nwords++] = strtok(NULL," \t\n\r\f")) continue;
+
+    // ielement = 1st args
+
+    for (ielement = 0; ielement < nelements; ielement++)
+      if (strcmp(words[0],elements[ielement]) == 0) break;
+    if (ielement == nelements) continue;
+
+    // load up parameter settings and error check their values
+
+    if (nparams == maxparam) {
+      maxparam += DELTA;
+      params = (Param *) memory->srealloc(params,maxparam*sizeof(Param),
+                                          "pair:params");
+    }
+
+    params[nparams].ielement = ielement;
+    params[nparams].chi = atof(words[1]);
+    params[nparams].eta = atof(words[2]);
+    params[nparams].gamma = atof(words[3]);
+    params[nparams].zeta = atof(words[4]);
+    params[nparams].zcore = atof(words[5]);
+
+    // parameter sanity check
+    
+    if (params[nparams].eta < 0.0 || params[nparams].zeta < 0.0 || 
+        params[nparams].zcore < 0.0 || params[nparams].gamma != 0.0 )
+      error->all(FLERR,"Illegal coul/Streitz parameter");
+
+    nparams++;
+  }
+
+  delete [] words;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairCoulStreitz::setup()
+{
+  int i,j,k,m,n;
+
+  // set elem2param 
+
+  memory->destroy(elem2param);
+  memory->create(elem2param,nelements,"pair:elem2param");
+
+  for (i = 0; i < nelements; i++) {
+    n = -1;
+    for (m = 0; m < nparams; m++) {
+      if (i == params[m].ielement ) {
+        if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
+        n = m;
+      }
+    }
+    if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+    elem2param[i] = n;
+  }
+
+  // Wolf sum self energy
+
+  if (kspacetype == 1) {
+    double a = g_wolf;
+    double r = cut_coul;
+    double ar = a*r;
+
+    woself = 0.50*erfc(ar)/r + a/MY_PIS;  // kc constant not yet multiplied
+    dwoself = -(erfc(ar)/r/r + 2.0*a/MY_PIS*exp(-ar*ar)/r);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairCoulStreitz::compute(int eflag, int vflag)
+{
+  int i, j, ii, jj, inum, jnum;
+  int itag, jtag, itype, jtype, iparam_i,iparam_j;
+  int *ilist, *jlist, *numneigh, **firstneigh;
+
+  int *tag = atom->tag;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  int newton_pair = force->newton_pair;
+
+  double xtmp, ytmp, ztmp, evdwl, ecoul, fpair;
+  double qi, qj, selfion, r, rsq, delr[3];
+  double zei, zej, zi, zj, ci_jfi, dci_jfi, ci_fifj, dci_fifj; 
+  double prefactor, forcecoul, factor_coul;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  double *q = atom->q;
+  double qqrd2e = force->qqrd2e;
+  double *special_coul = force->special_coul;
+
+  evdwl = ecoul = 0.0;
+  selfion = fpair = 0.0;
+  ci_jfi = ci_fifj = dci_jfi = dci_fifj = 0.0;
+  prefactor = forcecoul = 0.0;
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = vflag_atom = 0;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // Wolf sum
+  
+  if (kspacetype == 1) {
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    itag = tag[i];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = map[type[i]];
+    iparam_i = elem2param[itype];
+    qi = q[i];
+    zei = params[iparam_i].zeta;
+    zi = params[iparam_i].zcore;
+
+    // self energy: ionization + wolf sum
+
+    selfion = self(&params[iparam_i],qi);
+
+    if (evflag) ev_tally(i,i,nlocal,0,0.0,selfion,0.0,0.0,0.0,0.0);
+
+    // two-body interaction
+
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+
+      jtag = tag[j];
+      jtype = map[type[j]];
+      iparam_j = elem2param[jtype];
+      qj = q[j];
+      zej = params[iparam_j].zeta;
+      zj = params[iparam_j].zcore;
+      factor_coul = special_coul[sbmask(j)];
+
+      delr[0] = xtmp - x[j][0];
+      delr[1] = ytmp - x[j][1];
+      delr[2] = ztmp - x[j][2];
+      rsq = delr[0]*delr[0] + delr[1]*delr[1] + delr[2]*delr[2];
+
+      if (rsq > cut_coulsq) continue;
+
+      r = sqrt(rsq);
+
+      // Streitz-Mintmire Coulomb integrals
+
+      coulomb_integral_wolf(zei, zej, r, ci_jfi, dci_jfi, ci_fifj, dci_fifj);
+
+      // Wolf Sum
+
+      wolf_sum(qi, qj, zj, r, ci_jfi, dci_jfi, ci_fifj, dci_fifj, 
+               ecoul, forcecoul);
+      
+      // Forces
+
+      fpair = -forcecoul / r;
+
+      f[i][0] += delr[0]*fpair;
+      f[i][1] += delr[1]*fpair;
+      f[i][2] += delr[2]*fpair;
+      if (newton_pair || j < nlocal) {
+        f[j][0] -= delr[0]*fpair;
+        f[j][1] -= delr[1]*fpair;
+        f[j][2] -= delr[2]*fpair;
+      }
+
+      if (evflag) ev_tally(i,j,nlocal,newton_pair,
+		           0.0,ecoul,fpair,delr[0],delr[1],delr[2]);
+    }
+
+  }
+
+  // Ewald Sum
+  
+  } else if (kspacetype == 2) {
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    itag = tag[i];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = map[type[i]];
+    iparam_i = elem2param[itype];
+    qi = q[i];
+    zei = params[iparam_i].zeta;
+    zi = params[iparam_i].zcore;
+
+    // self ionizition energy, only on i atom
+
+    selfion = self(&params[iparam_i],qi);
+
+    if (evflag) ev_tally(i,i,nlocal,0,0.0,selfion,0.0,0.0,0.0,0.0);
+
+    // two-body interaction
+
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+      jtag = tag[j];
+      jtype = map[type[j]];
+      iparam_j = elem2param[jtype];
+      qj = q[j];
+      zej = params[iparam_j].zeta;
+      zj = params[iparam_j].zcore;
+      factor_coul = special_coul[sbmask(j)];
+
+      delr[0] = xtmp - x[j][0];
+      delr[1] = ytmp - x[j][1];
+      delr[2] = ztmp - x[j][2];
+      rsq = delr[0]*delr[0] + delr[1]*delr[1] + delr[2]*delr[2];
+
+      if (rsq > cut_coulsq) continue;
+
+      r = sqrt(rsq);
+
+      // Streitz-Mintmire Coulomb integrals
+
+      coulomb_integral_ewald(zei, zej, r, ci_jfi, dci_jfi, ci_fifj, dci_fifj);
+
+      // Ewald: real-space
+      
+      ewald_sum(qi, qj, zj, r, ci_jfi, dci_jfi, ci_fifj, dci_fifj, 
+		      ecoul, forcecoul, factor_coul);
+
+      // Forces
+
+      fpair = -forcecoul / r;
+
+      f[i][0] += delr[0]*fpair;
+      f[i][1] += delr[1]*fpair;
+      f[i][2] += delr[2]*fpair;
+      if (newton_pair || j < nlocal) {
+        f[j][0] -= delr[0]*fpair;
+        f[j][1] -= delr[1]*fpair;
+        f[j][2] -= delr[2]*fpair;
+      }
+
+      if (evflag) ev_tally(i,j,nlocal,newton_pair,
+		           0.0,ecoul,fpair,delr[0],delr[1],delr[2]);
+    }
+  }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairCoulStreitz::self(Param *param, double qi)
+{
+ double s1=param->chi, s2=param->eta;
+ double qqrd2e = force->qqrd2e;
+
+ if (kspacetype == 1) return 1.0*qi*(s1+qi*(0.50*s2 - qqrd2e*woself));
+ 
+ if (kspacetype == 2) return 1.0*qi*(s1+qi*(0.50*s2));
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairCoulStreitz::coulomb_integral_wolf(double zei, double zej, double r,
+		  double &ci_jfi, double &dci_jfi, double &ci_fifj, 
+		  double &dci_fifj)
+{
+  double rinv = 1.0/r;
+  double rinv2 = rinv*rinv;
+
+  double exp2zir = exp(-2.0*zei*r);
+  double zei2 = zei*zei;
+  double zei4 = zei2*zei2;
+  double zei6 = zei2*zei4;
+
+  double exp2zjr = exp(-2.0*zej*r);
+  double zej2 = zej*zej;
+  double zej4 = zej2*zej2;
+  double zej6 = zej2*zej4;
+
+  double sm1 = 11.0/8.0;
+  double sm2 = 3.00/4.0;
+  double sm3 = 1.00/6.0;
+  double e1, e2, e3, e4;
+
+  double rc = cut_coul;
+  double rcinv = 1.0/rc;
+  double rcinv2 = rcinv*rcinv;
+  double exp2zirsh = exp(-2.0*zei*rc);
+  double exp2zjrsh = exp(-2.0*zej*rc);
+  double eshift, fshift;
+
+  e1 = e2 = e3 = e4 = 0.0;
+
+  eshift = -zei*exp2zirsh - rcinv*exp2zirsh;
+  fshift = 2.0*zei2*exp2zirsh + rcinv2*exp2zirsh + 2.0*zei*rcinv*exp2zirsh;
+
+  ci_jfi = -zei*exp2zir - rinv*exp2zir - eshift - (r-rc)*fshift;
+  dci_jfi = 2.0*zei2*exp2zir + rinv2*exp2zir + 2.0*zei*rinv*exp2zir - fshift;
+
+  if (zei == zej) {
+
+    eshift = -exp2zirsh*(rcinv + zei*(sm1 + sm2*zei*rc + sm3*zei2*rc*rc));
+    fshift =  exp2zirsh*(rcinv2 + 2.0*zei*rcinv + zei2*
+		(2.0 + 7.0/6.0*zei*rc + 1.0/3.0*zei2*rc*rc));
+
+    ci_fifj = -exp2zir*(rinv + zei*(sm1 + sm2*zei*r + sm3*zei2*r*r))
+	      - eshift - (r-rc)*fshift;
+    dci_fifj = exp2zir*(rinv2 + 2.0*zei*rinv + zei2*
+		(2.0 + 7.0/6.0*zei*r + 1.0/3.0*zei2*r*r)) - fshift;
+
+  } else {
+
+    e1 = zei*zej4/((zei+zej)*(zei+zej)*(zei-zej)*(zei-zej));
+    e2 = zej*zei4/((zei+zej)*(zei+zej)*(zej-zei)*(zej-zei));
+    e3 = (3.0*zei2*zej4-zej6) /
+         ((zei+zej)*(zei+zej)*(zei+zej)*(zei-zej)*(zei-zej)*(zei-zej));
+    e4 = (3.0*zej2*zei4-zei6) /
+         ((zei+zej)*(zei+zej)*(zei+zej)*(zej-zei)*(zej-zei)*(zej-zei));
+
+    eshift = -exp2zirsh*(e1+e3/rc) - exp2zjrsh*(e2+e4/rc);
+    fshift = (exp2zirsh*(2.0*zei*(e1+e3/rc) + e3*rcinv2)
+            + exp2zjrsh*(2.0*zej*(e2+e4/rc) + e4*rcinv2));
+
+    ci_fifj = -exp2zir*(e1+e3/r) - exp2zjr*(e2+e4/r) 
+	      - eshift - (r-rc)*fshift;
+    dci_fifj = (exp2zir*(2.0*zei*(e1+e3/r) + e3*rinv2) + 
+                exp2zjr*(2.0*zej*(e2+e4/r) + e4*rinv2)) - fshift;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairCoulStreitz::wolf_sum(double qi, double qj, double zj, double r, 
+		double ci_jfi, double dci_jfi, double ci_fifj, 
+		double dci_fifj, double &etmp, double &ftmp)
+{
+  double a = g_wolf;
+  double rc = cut_coul;
+  double qqrd2e = force->qqrd2e;
+
+  double erfcr = erfc(a*r);
+  double derfcr = exp(-a*a*r*r);
+  double erfcrc = erfc(a*rc);
+
+  double etmp1, etmp2, etmp3, etmp4;
+  double ftmp1, ftmp2, ftmp3, ftmp4;
+
+  etmp = etmp1 = etmp2 = etmp3 = 0.0;
+  ftmp = ftmp1 = ftmp2 = ftmp3 = 0.0;
+
+  etmp1 = erfcr/r - erfcrc/rc;
+  etmp2 = qi * zj * (ci_jfi - ci_fifj);
+  etmp3 = qi * qj * 0.50 * (etmp1 + ci_fifj);
+  
+  ftmp1 = -erfcr/r/r - 2.0*a/MY_PIS*derfcr/r - dwoself;
+  ftmp2 = qi * zj * (dci_jfi - dci_fifj);
+  ftmp3 = qi * qj * 0.50 * (ftmp1 + dci_fifj);
+
+  etmp = qqrd2e * (etmp2 + etmp3);
+  ftmp = qqrd2e * (ftmp2 + ftmp3);
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairCoulStreitz::coulomb_integral_ewald(double zei, double zej, double r,
+		  double &ci_jfi, double &dci_jfi, double &ci_fifj, 
+		  double &dci_fifj)
+{
+  double rinv = 1.0/r;
+  double rinv2 = rinv*rinv;
+
+  double exp2zir = exp(-2.0*zei*r);
+  double zei2 = zei*zei;
+  double zei4 = zei2*zei2;
+  double zei6 = zei2*zei4;
+
+  double exp2zjr = exp(-2.0*zej*r);
+  double zej2 = zej*zej;
+  double zej4 = zej2*zej2;
+  double zej6 = zej2*zej4;
+
+  double sm1 = 11.0/8.0;
+  double sm2 = 3.00/4.0;
+  double sm3 = 1.00/6.0;
+
+  double e1, e2, e3, e4;
+  e1 = e2 = e3 = e4 = 0.0;
+
+  ci_jfi = -zei*exp2zir - rinv*exp2zir;
+  dci_jfi = 2.0*zei2*exp2zir + rinv2*exp2zir + 2.0*zei*rinv*exp2zir;
+
+  if (zei == zej) {
+
+    ci_fifj = -exp2zir*(rinv + zei*(sm1 + sm2*zei*r + sm3*zei2*r*r));
+    dci_fifj = exp2zir*(rinv2 + 2.0*zei*rinv + 
+	   	zei2*(2.0 + 7.0/6.0*zei*r + 1.0/3.0*zei2*r*r));
+
+  } else {
+
+    e1 = zei*zej4/((zei+zej)*(zei+zej)*(zei-zej)*(zei-zej));
+    e2 = zej*zei4/((zei+zej)*(zei+zej)*(zej-zei)*(zej-zei));
+    e3 = (3.0*zei2*zej4-zej6) /
+         ((zei+zej)*(zei+zej)*(zei+zej)*(zei-zej)*(zei-zej)*(zei-zej));
+    e4 = (3.0*zej2*zei4-zei6) /
+         ((zei+zej)*(zei+zej)*(zei+zej)*(zej-zei)*(zej-zei)*(zej-zei));
+
+    ci_fifj = -exp2zir*(e1+e3/r) - exp2zjr*(e2+e4/r);
+    dci_fifj = (exp2zir*(2.0*zei*(e1+e3/r) + e3*rinv2)
+              + exp2zjr*(2.0*zej*(e2+e4/r) + e4*rinv2));
+  }
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairCoulStreitz::ewald_sum(double qi, double qj, double zj, double r, 
+		double ci_jfi, double dci_jfi, double ci_fifj, 
+		double dci_fifj, double &etmp, double &ftmp, double fac)
+{
+  double etmp1, etmp2, etmp3, etmp4;
+  double ftmp1, ftmp2, ftmp3, ftmp4;
+
+  double a = g_ewald;
+  double qqrd2e = force->qqrd2e;
+
+  double erfcr = erfc(a*r);
+  double derfcr = exp(-a*a*r*r);
+
+  etmp = ftmp = 0.0;
+  etmp1 = etmp2 = etmp3 = etmp4 = 0.0;
+  ftmp1 = ftmp2 = ftmp3 = ftmp4 = 0.0;
+
+  etmp1 = qi * zj * (ci_jfi - ci_fifj);
+  etmp2 = qi * qj * 0.50 * ci_fifj;
+  etmp3 = qqrd2e * (etmp1 + etmp2);
+  etmp4 = qqrd2e * 0.50*qi*qj/r;
+  
+  ftmp1 = qi * zj * (dci_jfi - dci_fifj);
+  ftmp2 = qi * qj * 0.50 * dci_fifj;
+  ftmp3 = qqrd2e * (ftmp1 + ftmp2);
+  ftmp4 = etmp4 * (erfcr + 2.0/MY_PIS*a*r*derfcr);
+
+  etmp = erfcr*etmp4;
+
+  if (fac < 1.0) {
+    etmp  -= (1.0-fac)*etmp4;
+    ftmp4 -= (1.0-fac)*etmp4;
+  }
+
+  etmp += etmp3;
+  ftmp = ftmp3 - ftmp4/r;
+
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local atom-based arrays
+------------------------------------------------------------------------- */
+
+double PairCoulStreitz::memory_usage()
+{
+  double bytes = maxeatom * sizeof(double);
+  bytes += maxvatom*6 * sizeof(double);
+  bytes += nmax * sizeof(int);
+  bytes += MAXNEIGH * nmax * sizeof(int);
+  return bytes;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *PairCoulStreitz::extract(const char *str, int &dim)
+{
+  if (strcmp(str,"cut_coul") == 0) {
+    dim = 0;
+    return (void *) &cut_coul;
+  }
+  if (strcmp(str,"scale") == 0) {
+    dim = 2;
+    return (void *) scale;
+  }
+  if (strcmp(str,"chi") == 0 && qeq_x) {
+    dim = 1;
+    for (int i = 1; i <= atom->ntypes; i++)
+      if (map[i] >= 0) qeq_x[i] = params[map[i]].chi;
+      else qeq_x[i] = 0.0;
+    return (void *) qeq_x;
+  }
+  if (strcmp(str,"eta") == 0 && qeq_j) {
+    dim = 1;
+    for (int i = 1; i <= atom->ntypes; i++)
+      if (map[i] >= 0) qeq_j[i] = params[map[i]].eta;
+      else qeq_j[i] = 0.0;
+    return (void *) qeq_j;
+  }
+  if (strcmp(str,"gamma") == 0 && qeq_g) {
+    dim = 1;
+    for (int i = 1; i <= atom->ntypes; i++)
+      if (map[i] >= 0) qeq_g[i] = params[map[i]].gamma;
+      else qeq_g[i] = 0.0;
+    return (void *) qeq_g;
+  }
+  if (strcmp(str,"zeta") == 0 && qeq_z) {
+    dim = 1;
+    for (int i = 1; i <= atom->ntypes; i++)
+      if (map[i] >= 0) qeq_z[i] = params[map[i]].zeta;
+      else qeq_z[i] = 0.0;
+    return (void *) qeq_z;
+  }
+  if (strcmp(str,"zcore") == 0 && qeq_c) {
+    dim = 1;
+    for (int i = 1; i <= atom->ntypes; i++)
+      if (map[i] >= 0) qeq_c[i] = params[map[i]].zcore;
+      else qeq_c[i] = 0.0;
+    return (void *) qeq_c;
+  }
+  if (strcmp(str,"kspacetype") == 0) {
+    dim = 0;
+    return (void *) &kspacetype;
+  }
+  if (strcmp(str,"alpha") == 0) {
+    dim = 0;
+    if (kspacetype == 1) return (void *) &g_wolf;
+    if (kspacetype == 2) return (void *) &g_ewald;
+  }
+  return NULL;
+}
diff --git a/src/pair_coul_streitz.h b/src/pair_coul_streitz.h
new file mode 100644
index 0000000000..bf849f9610
--- /dev/null
+++ b/src/pair_coul_streitz.h
@@ -0,0 +1,92 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(coul/streitz,PairCoulStreitz)
+
+#else
+
+#ifndef LMP_PAIR_COUL_Streitz_H
+#define LMP_PAIR_COUL_Streitz_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairCoulStreitz : public Pair {
+ public:
+  PairCoulStreitz(class LAMMPS *);
+  virtual ~PairCoulStreitz();
+  virtual void compute(int, int);
+  void settings(int, char **);
+  void coeff(int, char **);
+  void init_style();
+  double init_one(int, int);
+  double memory_usage();
+  virtual void *extract(const char *, int &);
+
+ protected:
+  struct Param {
+    double chi, eta, gamma, zeta, zcore;
+    int ielement;
+  };
+
+  int nmax;
+  int nelements;                // # of unique elements
+  char **elements;              // names of unique elements
+  int *elem2param;            // mapping from element triplets to parameters
+  int *map;                     // mapping from atom types to elements
+  int nparams;                  // # of stored parameter sets
+  int maxparam;                 // max # of parameter sets
+  double precision;
+  Param *params;                // parameter set for an I-J-K interaction
+
+  // Kspace parameters
+  int kspacetype;
+  double cut_coul, cut_coulsq;
+  double *cut_respa;
+  double **scale;
+  
+  // Wolf
+  double g_wolf, woself, dwoself;
+  
+  // Ewald
+  double g_ewald;
+
+  // QEq
+  double *qeq_x, *qeq_j, *qeq_g, *qeq_z, *qeq_c;
+
+  void allocate();
+  virtual void read_file(char *);
+  void setup();
+  double self(Param *, double);
+  void coulomb_integral_wolf(double, double, double, double &, double &,
+        double &, double &);
+  void wolf_sum(double, double, double, double, double, double, double, 
+		  double, double &, double &);
+  void coulomb_integral_ewald(double, double, double, double &, double &,
+        double &, double &);
+  void ewald_sum(double, double, double, double, double, double, double, 
+		  double, double &, double &, double);
+
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
-- 
GitLab


From 31b4d501a9640af88fdab5d43349af03362a2000 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 19 Feb 2015 23:32:13 +0000
Subject: [PATCH 255/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13132
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/pair_coul.html | 58 ++++++++++++++++++++++++++++++++++++++++++++++
 doc/pair_coul.txt  | 56 ++++++++++++++++++++++++++++++++++++++++++++
 2 files changed, 114 insertions(+)

diff --git a/doc/pair_coul.html b/doc/pair_coul.html
index cb12b603ea..398e9b61d5 100644
--- a/doc/pair_coul.html
+++ b/doc/pair_coul.html
@@ -41,6 +41,8 @@
 </H3>
 <H3>pair_style coul/msm/omp command 
 </H3>
+<H3>pair_style coul/streitz command 
+</H3>
 <H3>pair_style coul/wolf command 
 </H3>
 <H3>pair_style coul/wolf/kk command 
@@ -63,6 +65,7 @@ pair_style coul/dsf alpha cutoff
 pair_style coul/long cutoff
 pair_style coul/long/gpu cutoff 
 pair_style coul/wolf alpha cutoff
+pair_style coul/streitz cutoff keyword alpha
 pair_style tip4p/cut otype htype btype atype qdist cutoff
 pair_style tip4p/long otype htype btype atype qdist cutoff 
 </PRE>
@@ -92,6 +95,10 @@ pair_coeff * *
 <PRE>pair_style coul/wolf 0.2 9.0
 pair_coeff * * 
 </PRE>
+<PRE>pair_style coul/streitz 12.0 ewald
+pair_style coul/streitz 12.0 wolf 0.30
+pair_coeff * * AlO.streitz Al O 
+</PRE>
 <PRE>pair_style tip4p/cut 1 2 7 8 0.15 12.0
 pair_coeff * * 
 </PRE>
@@ -110,6 +117,8 @@ the 2 atoms, and epsilon is the dielectric constant which can be set
 by the <A HREF = "dielectric.html">dielectric</A> command.  The cutoff Rc truncates
 the interaction distance.
 </P>
+<HR>
+
 <P>Style <I>coul/debye</I> adds an additional exp() damping factor to the
 Coulombic term, given by
 </P>
@@ -118,6 +127,8 @@ Coulombic term, given by
 <P>where kappa is the Debye length.  This potential is another way to
 mimic the screening effect of a polar solvent.
 </P>
+<HR>
+
 <P>Style <I>coul/dsf</I> computes Coulombic interactions via the damped 
 shifted force model described in <A HREF = "#Fennell">Fennell</A>, given by:
 </P>
@@ -129,6 +140,8 @@ Wolf model (described below) to provide consistent forces and energies
 (the Wolf potential is not differentiable at the cutoff) and smooth
 decay to zero.
 </P>
+<HR>
+
 <P>Style <I>coul/wolf</I> computes Coulombic interactions via the Wolf
 summation method, described in <A HREF = "#Wolf">Wolf</A>, given by:
 </P>
@@ -147,6 +160,46 @@ forces calcluated by the Wolf summation method approach those of the
 Ewald sum.  So it is a means of getting effective long-range
 interactions with a short-range potential.
 </P>
+<HR>
+
+<P>Style <I>coul/streitz</I> is the Coulomb pair interaction defined as part
+of the Streitz-Mintmire potential, as described in <A HREF = "#Streitz">this
+paper</A>, in which charge distribution about an atom is modeled
+as a Slater 1<I>s</I> orbital.  More details can be found in the referenced
+paper.  To fully reproduce the published Streitz-Mintmire potential,
+which is a variable charge potential, style <I>coul/streitz</I> must be
+used with <A HREF = "pair_eam.html">pair_style eam/alloy</A> via the <A HREF = "pair_hybrid.html">pair_style
+hybrid/overlay</A> command and charge equilibration must
+be performed via the <A HREF = "fix_qeq.html">fix qeq/slater</A> command. For
+example:
+</P>
+<PRE>pair_style hybrid/overlay coul/streitz 12.0 wolf 0.31 eam/alloy
+pair_coeff * * coul/streitz AlO.streitz Al O
+pair_coeff * * eam/alloy AlO.eam.alloy Al O
+fix 1 all qeq/slater 1 12.0 1.0e-6 100 coul/streitz 
+</PRE>
+<P>The keyword <I>wolf</I> after the 12.0 <I>cutoff</I> denotes computing Coulombic
+interactions via Wolf summation.  An additional damping parameter is
+required for the Wolf summation, as described for the coul/wolf
+potential above.  Alternatively, Coulombic interactions can be
+computed via an Ewald summation.  For example:
+</P>
+<PRE>pair_style hybrid/overlay coul/streitz 12.0 ewald eam/alloy
+kspace_style ewald 1e-6 
+</PRE>
+<P>Keyword <I>ewald</I> does not need a damping parameter, but a
+<A HREF = "kspace_style.html">kspace_style</A> must be defined.  The Ewald summation
+option was the method used in Streitz and Mintmire's original paper,
+but a Wolf summation offers a speed-up in some cases.
+</P>
+<P>For the fix qeq/slater command, the <I>qfile</I> can be a filename that
+contains QEq parameters as discussed on the <A HREF = "fix_qeq.html">fix qeq</A>
+command doc page.  Alternatively <I>qfile</I> can be replaced by
+"coul/streitz", in which case the fix will extract QEq parameters from
+the coul/streitz pair style itself.
+</P>
+<HR>
+
 <P>Styles <I>coul/long</I> and <I>coul/msm</I> compute the same Coulombic
 interactions as style <I>coul/cut</I> except that an additional damping
 factor is applied so it can be used in conjunction with the
@@ -285,4 +338,9 @@ Phys, 110, 8254 (1999).
 <P><B>(Fennell)</B> C. J. Fennell, J. D. Gezelter, J Chem Phys, 124, 
 234104 (2006).
 </P>
+<A NAME = "Streitz"></A>
+
+<P><B>(Streitz)</B> F. H. Streitz, J. W. Minimire, Phys Rev B 50, 
+11996-12003 (1994).
+</P>
 </HTML>
diff --git a/doc/pair_coul.txt b/doc/pair_coul.txt
index 500d1c9ce7..76be16eaa2 100644
--- a/doc/pair_coul.txt
+++ b/doc/pair_coul.txt
@@ -22,6 +22,7 @@ pair_style coul/long/omp command :h3
 pair_style coul/long/gpu command :h3
 pair_style coul/msm command :h3
 pair_style coul/msm/omp command :h3
+pair_style coul/streitz command :h3
 pair_style coul/wolf command :h3
 pair_style coul/wolf/kk command :h3
 pair_style coul/wolf/omp command :h3
@@ -38,6 +39,7 @@ pair_style coul/dsf alpha cutoff
 pair_style coul/long cutoff
 pair_style coul/long/gpu cutoff 
 pair_style coul/wolf alpha cutoff
+pair_style coul/streitz cutoff keyword alpha
 pair_style tip4p/cut otype htype btype atype qdist cutoff
 pair_style tip4p/long otype htype btype atype qdist cutoff :pre
 
@@ -67,6 +69,10 @@ pair_coeff * * :pre
 pair_style coul/wolf 0.2 9.0
 pair_coeff * * :pre
 
+pair_style coul/streitz 12.0 ewald
+pair_style coul/streitz 12.0 wolf 0.30
+pair_coeff * * AlO.streitz Al O :pre
+
 pair_style tip4p/cut 1 2 7 8 0.15 12.0
 pair_coeff * * :pre
 
@@ -85,6 +91,8 @@ the 2 atoms, and epsilon is the dielectric constant which can be set
 by the "dielectric"_dielectric.html command.  The cutoff Rc truncates
 the interaction distance.
 
+:line
+
 Style {coul/debye} adds an additional exp() damping factor to the
 Coulombic term, given by
 
@@ -93,6 +101,8 @@ Coulombic term, given by
 where kappa is the Debye length.  This potential is another way to
 mimic the screening effect of a polar solvent.
 
+:line
+
 Style {coul/dsf} computes Coulombic interactions via the damped 
 shifted force model described in "Fennell"_#Fennell, given by:
 
@@ -104,6 +114,8 @@ Wolf model (described below) to provide consistent forces and energies
 (the Wolf potential is not differentiable at the cutoff) and smooth
 decay to zero.
 
+:line
+
 Style {coul/wolf} computes Coulombic interactions via the Wolf
 summation method, described in "Wolf"_#Wolf, given by:
 
@@ -122,6 +134,46 @@ forces calcluated by the Wolf summation method approach those of the
 Ewald sum.  So it is a means of getting effective long-range
 interactions with a short-range potential.
 
+:line
+
+Style {coul/streitz} is the Coulomb pair interaction defined as part
+of the Streitz-Mintmire potential, as described in "this
+paper"_#Streitz, in which charge distribution about an atom is modeled
+as a Slater 1{s} orbital.  More details can be found in the referenced
+paper.  To fully reproduce the published Streitz-Mintmire potential,
+which is a variable charge potential, style {coul/streitz} must be
+used with "pair_style eam/alloy"_pair_eam.html via the "pair_style
+hybrid/overlay"_pair_hybrid.html command and charge equilibration must
+be performed via the "fix qeq/slater"_fix_qeq.html command. For
+example:
+
+pair_style hybrid/overlay coul/streitz 12.0 wolf 0.31 eam/alloy
+pair_coeff * * coul/streitz AlO.streitz Al O
+pair_coeff * * eam/alloy AlO.eam.alloy Al O
+fix 1 all qeq/slater 1 12.0 1.0e-6 100 coul/streitz :pre
+
+The keyword {wolf} after the 12.0 {cutoff} denotes computing Coulombic
+interactions via Wolf summation.  An additional damping parameter is
+required for the Wolf summation, as described for the coul/wolf
+potential above.  Alternatively, Coulombic interactions can be
+computed via an Ewald summation.  For example:
+
+pair_style hybrid/overlay coul/streitz 12.0 ewald eam/alloy
+kspace_style ewald 1e-6 :pre
+
+Keyword {ewald} does not need a damping parameter, but a
+"kspace_style"_kspace_style.html must be defined.  The Ewald summation
+option was the method used in Streitz and Mintmire's original paper,
+but a Wolf summation offers a speed-up in some cases.
+
+For the fix qeq/slater command, the {qfile} can be a filename that
+contains QEq parameters as discussed on the "fix qeq"_fix_qeq.html
+command doc page.  Alternatively {qfile} can be replaced by
+"coul/streitz", in which case the fix will extract QEq parameters from
+the coul/streitz pair style itself.
+
+:line
+
 Styles {coul/long} and {coul/msm} compute the same Coulombic
 interactions as style {coul/cut} except that an additional damping
 factor is applied so it can be used in conjunction with the
@@ -257,3 +309,7 @@ Phys, 110, 8254 (1999).
 :link(Fennell)
 [(Fennell)] C. J. Fennell, J. D. Gezelter, J Chem Phys, 124, 
 234104 (2006).
+
+:link(Streitz)
+[(Streitz)] F. H. Streitz, J. W. Minimire, Phys Rev B 50, 
+11996-12003 (1994).
-- 
GitLab


From 30d3b91ec07b41fb4afbb979643ffe3b94212553 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 19 Feb 2015 23:37:01 +0000
Subject: [PATCH 256/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13133
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_commands.html | 40 +++++++++++++++++++--------------------
 doc/Section_commands.txt  |  1 +
 doc/pair_coul.html        | 30 +++++++++++++++++------------
 doc/pair_coul.txt         | 30 +++++++++++++++++------------
 4 files changed, 57 insertions(+), 44 deletions(-)

diff --git a/doc/Section_commands.html b/doc/Section_commands.html
index 88d551c9db..914c51e0f6 100644
--- a/doc/Section_commands.html
+++ b/doc/Section_commands.html
@@ -482,26 +482,26 @@ KOKKOS, o = USER-OMP, t = OPT.
 <TR ALIGN="center"><TD ><A HREF = "pair_brownian.html">brownian (o)</A></TD><TD ><A HREF = "pair_brownian.html">brownian/poly (o)</A></TD><TD ><A HREF = "pair_buck.html">buck (cgko)</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/cut (cgo)</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "pair_buck.html">buck/coul/long (cgo)</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/msm (o)</A></TD><TD ><A HREF = "pair_buck_long.html">buck/long/coul/long (o)</A></TD><TD ><A HREF = "pair_colloid.html">colloid (go)</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "pair_comb.html">comb (o)</A></TD><TD ><A HREF = "pair_comb.html">comb3</A></TD><TD ><A HREF = "pair_coul.html">coul/cut (gko)</A></TD><TD ><A HREF = "pair_coul.html">coul/debye (go)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/dsf (gko)</A></TD><TD ><A HREF = "pair_coul.html">coul/long (go)</A></TD><TD ><A HREF = "pair_coul.html">coul/msm</A></TD><TD ><A HREF = "pair_coul.html">coul/wolf (ko)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_dpd.html">dpd (o)</A></TD><TD ><A HREF = "pair_dpd.html">dpd/tstat (o)</A></TD><TD ><A HREF = "pair_dsmc.html">dsmc</A></TD><TD ><A HREF = "pair_eam.html">eam (cgkot)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam/alloy (cgot)</A></TD><TD ><A HREF = "pair_eam.html">eam/fs (cgot)</A></TD><TD ><A HREF = "pair_eim.html">eim (o)</A></TD><TD ><A HREF = "pair_gauss.html">gauss (go)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_gayberne.html">gayberne (gio)</A></TD><TD ><A HREF = "pair_gran.html">gran/hertz/history (o)</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke (co)</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke/history (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/lj (o)</A></TD><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/morse (o)</A></TD><TD ><A HREF = "pair_kim.html">kim</A></TD><TD ><A HREF = "pair_lcbop.html">lcbop</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_line_lj.html">line/lj (o)</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm (co)</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/implicit (co)</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long (cgio)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/msm</A></TD><TD ><A HREF = "pair_class2.html">lj/class2 (cgo)</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/cut (co)</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/long (cgo)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut (cgikot)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut (cgko)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/debye (cgo)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/dsf (go)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/long (cgikot)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/msm (go)</A></TD><TD ><A HREF = "pair_dipole.html">lj/cut/dipole/cut (go)</A></TD><TD ><A HREF = "pair_dipole.html">lj/cut/dipole/long</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/tip4p/cut (o)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/tip4p/long (ot)</A></TD><TD ><A HREF = "pair_lj_expand.html">lj/expand (cgo)</A></TD><TD ><A HREF = "pair_gromacs.html">lj/gromacs (cgo)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_gromacs.html">lj/gromacs/coul/gromacs (co)</A></TD><TD ><A HREF = "pair_lj_long.html">lj/long/coul/long (o)</A></TD><TD ><A HREF = "pair_dipole.html">lj/long/dipole/long</A></TD><TD ><A HREF = "pair_lj_long.html">lj/long/tip4p/long</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_lj_smooth.html">lj/smooth (co)</A></TD><TD ><A HREF = "pair_lj_smooth_linear.html">lj/smooth/linear (o)</A></TD><TD ><A HREF = "pair_lj96.html">lj96/cut (cgo)</A></TD><TD ><A HREF = "pair_lubricate.html">lubricate (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_lubricate.html">lubricate/poly (o)</A></TD><TD ><A HREF = "pair_lubricateU.html">lubricateU</A></TD><TD ><A HREF = "pair_lubricateU.html">lubricateU/poly</A></TD><TD ><A HREF = "pair_meam.html">meam (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_mie.html">mie/cut (o)</A></TD><TD ><A HREF = "pair_morse.html">morse (cgot)</A></TD><TD ><A HREF = "pair_nb3b_harmonic.html">nb3b/harmonic (o)</A></TD><TD ><A HREF = "pair_nm.html">nm/cut (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_nm.html">nm/cut/coul/cut (o)</A></TD><TD ><A HREF = "pair_nm.html">nm/cut/coul/long (o)</A></TD><TD ><A HREF = "pair_peri.html">peri/eps</A></TD><TD ><A HREF = "pair_peri.html">peri/lps (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_peri.html">peri/pmb (o)</A></TD><TD ><A HREF = "pair_peri.html">peri/ves</A></TD><TD ><A HREF = "pair_reax.html">reax</A></TD><TD ><A HREF = "pair_airebo.html">rebo (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_resquared.html">resquared (go)</A></TD><TD ><A HREF = "pair_snap.html">snap</A></TD><TD ><A HREF = "pair_soft.html">soft (go)</A></TD><TD ><A HREF = "pair_sw.html">sw (cgo)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_table.html">table (gko)</A></TD><TD ><A HREF = "pair_tersoff.html">tersoff (co)</A></TD><TD ><A HREF = "pair_tersoff_mod.html">tersoff/mod (o)</A></TD><TD ><A HREF = "pair_tersoff_zbl.html">tersoff/zbl (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">tip4p/cut (o)</A></TD><TD ><A HREF = "pair_coul.html">tip4p/long (o)</A></TD><TD ><A HREF = "pair_tri_lj.html">tri/lj (o)</A></TD><TD ><A HREF = "pair_yukawa.html">yukawa (go)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_yukawa_colloid.html">yukawa/colloid (go)</A></TD><TD ><A HREF = "pair_zbl.html">zbl (o)</A> 
+<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/dsf (gko)</A></TD><TD ><A HREF = "pair_coul.html">coul/long (go)</A></TD><TD ><A HREF = "pair_coul.html">coul/msm</A></TD><TD ><A HREF = "pair_coul.html">coul/streitz</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/wolf (ko)</A></TD><TD ><A HREF = "pair_dpd.html">dpd (o)</A></TD><TD ><A HREF = "pair_dpd.html">dpd/tstat (o)</A></TD><TD ><A HREF = "pair_dsmc.html">dsmc</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam (cgkot)</A></TD><TD ><A HREF = "pair_eam.html">eam/alloy (cgot)</A></TD><TD ><A HREF = "pair_eam.html">eam/fs (cgot)</A></TD><TD ><A HREF = "pair_eim.html">eim (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_gauss.html">gauss (go)</A></TD><TD ><A HREF = "pair_gayberne.html">gayberne (gio)</A></TD><TD ><A HREF = "pair_gran.html">gran/hertz/history (o)</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke (co)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_gran.html">gran/hooke/history (o)</A></TD><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/lj (o)</A></TD><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/morse (o)</A></TD><TD ><A HREF = "pair_kim.html">kim</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_lcbop.html">lcbop</A></TD><TD ><A HREF = "pair_line_lj.html">line/lj (o)</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm (co)</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/implicit (co)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long (cgio)</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/msm</A></TD><TD ><A HREF = "pair_class2.html">lj/class2 (cgo)</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/cut (co)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_class2.html">lj/class2/coul/long (cgo)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut (cgikot)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut (cgko)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/debye (cgo)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/dsf (go)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long (cgikot)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/msm (go)</A></TD><TD ><A HREF = "pair_dipole.html">lj/cut/dipole/cut (go)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_dipole.html">lj/cut/dipole/long</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/tip4p/cut (o)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/tip4p/long (ot)</A></TD><TD ><A HREF = "pair_lj_expand.html">lj/expand (cgo)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_gromacs.html">lj/gromacs (cgo)</A></TD><TD ><A HREF = "pair_gromacs.html">lj/gromacs/coul/gromacs (co)</A></TD><TD ><A HREF = "pair_lj_long.html">lj/long/coul/long (o)</A></TD><TD ><A HREF = "pair_dipole.html">lj/long/dipole/long</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_lj_long.html">lj/long/tip4p/long</A></TD><TD ><A HREF = "pair_lj_smooth.html">lj/smooth (co)</A></TD><TD ><A HREF = "pair_lj_smooth_linear.html">lj/smooth/linear (o)</A></TD><TD ><A HREF = "pair_lj96.html">lj96/cut (cgo)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_lubricate.html">lubricate (o)</A></TD><TD ><A HREF = "pair_lubricate.html">lubricate/poly (o)</A></TD><TD ><A HREF = "pair_lubricateU.html">lubricateU</A></TD><TD ><A HREF = "pair_lubricateU.html">lubricateU/poly</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_meam.html">meam (o)</A></TD><TD ><A HREF = "pair_mie.html">mie/cut (o)</A></TD><TD ><A HREF = "pair_morse.html">morse (cgot)</A></TD><TD ><A HREF = "pair_nb3b_harmonic.html">nb3b/harmonic (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_nm.html">nm/cut (o)</A></TD><TD ><A HREF = "pair_nm.html">nm/cut/coul/cut (o)</A></TD><TD ><A HREF = "pair_nm.html">nm/cut/coul/long (o)</A></TD><TD ><A HREF = "pair_peri.html">peri/eps</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_peri.html">peri/lps (o)</A></TD><TD ><A HREF = "pair_peri.html">peri/pmb (o)</A></TD><TD ><A HREF = "pair_peri.html">peri/ves</A></TD><TD ><A HREF = "pair_reax.html">reax</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_airebo.html">rebo (o)</A></TD><TD ><A HREF = "pair_resquared.html">resquared (go)</A></TD><TD ><A HREF = "pair_snap.html">snap</A></TD><TD ><A HREF = "pair_soft.html">soft (go)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_sw.html">sw (cgo)</A></TD><TD ><A HREF = "pair_table.html">table (gko)</A></TD><TD ><A HREF = "pair_tersoff.html">tersoff (co)</A></TD><TD ><A HREF = "pair_tersoff_mod.html">tersoff/mod (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_tersoff_zbl.html">tersoff/zbl (o)</A></TD><TD ><A HREF = "pair_coul.html">tip4p/cut (o)</A></TD><TD ><A HREF = "pair_coul.html">tip4p/long (o)</A></TD><TD ><A HREF = "pair_tri_lj.html">tri/lj (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_yukawa.html">yukawa (go)</A></TD><TD ><A HREF = "pair_yukawa_colloid.html">yukawa/colloid (go)</A></TD><TD ><A HREF = "pair_zbl.html">zbl (o)</A> 
 </TD></TR></TABLE></DIV>
 
 <P>These are additional pair styles in USER packages, which can be used
diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt
index 3f319e16b3..d5d402fbd7 100644
--- a/doc/Section_commands.txt
+++ b/doc/Section_commands.txt
@@ -748,6 +748,7 @@ KOKKOS, o = USER-OMP, t = OPT.
 "coul/dsf (gko)"_pair_coul.html,
 "coul/long (go)"_pair_coul.html,
 "coul/msm"_pair_coul.html,
+"coul/streitz"_pair_coul.html,
 "coul/wolf (ko)"_pair_coul.html,
 "dpd (o)"_pair_dpd.html,
 "dpd/tstat (o)"_pair_dpd.html,
diff --git a/doc/pair_coul.html b/doc/pair_coul.html
index 398e9b61d5..6430296ad4 100644
--- a/doc/pair_coul.html
+++ b/doc/pair_coul.html
@@ -168,29 +168,31 @@ paper</A>, in which charge distribution about an atom is modeled
 as a Slater 1<I>s</I> orbital.  More details can be found in the referenced
 paper.  To fully reproduce the published Streitz-Mintmire potential,
 which is a variable charge potential, style <I>coul/streitz</I> must be
-used with <A HREF = "pair_eam.html">pair_style eam/alloy</A> via the <A HREF = "pair_hybrid.html">pair_style
-hybrid/overlay</A> command and charge equilibration must
-be performed via the <A HREF = "fix_qeq.html">fix qeq/slater</A> command. For
-example:
+used with <A HREF = "pair_eam.html">pair_style eam/alloy</A> (or some other
+short-range potential that has been parameterized appropriately) via
+the <A HREF = "pair_hybrid.html">pair_style hybrid/overlay</A> command.  Likewise,
+charge equilibration must be performed via the <A HREF = "fix_qeq.html">fix
+qeq/slater</A> command. For example:
 </P>
 <PRE>pair_style hybrid/overlay coul/streitz 12.0 wolf 0.31 eam/alloy
 pair_coeff * * coul/streitz AlO.streitz Al O
 pair_coeff * * eam/alloy AlO.eam.alloy Al O
 fix 1 all qeq/slater 1 12.0 1.0e-6 100 coul/streitz 
 </PRE>
-<P>The keyword <I>wolf</I> after the 12.0 <I>cutoff</I> denotes computing Coulombic
-interactions via Wolf summation.  An additional damping parameter is
-required for the Wolf summation, as described for the coul/wolf
-potential above.  Alternatively, Coulombic interactions can be
-computed via an Ewald summation.  For example:
+<P>The keyword <I>wolf</I> in the coul/streitz command denotes computing
+Coulombic interactions via Wolf summation.  An additional damping
+parameter is required for the Wolf summation, as described for the
+coul/wolf potential above.  Alternatively, Coulombic interactions can
+be computed via an Ewald summation.  For example:
 </P>
 <PRE>pair_style hybrid/overlay coul/streitz 12.0 ewald eam/alloy
 kspace_style ewald 1e-6 
 </PRE>
 <P>Keyword <I>ewald</I> does not need a damping parameter, but a
-<A HREF = "kspace_style.html">kspace_style</A> must be defined.  The Ewald summation
-option was the method used in Streitz and Mintmire's original paper,
-but a Wolf summation offers a speed-up in some cases.
+<A HREF = "kspace_style.html">kspace_style</A> must be defined, which can be style
+<I>ewald</I> or <I>pppm</I>.  The Ewald method was used in Streitz and
+Mintmire's original paper, but a Wolf summation offers a speed-up in
+some cases.
 </P>
 <P>For the fix qeq/slater command, the <I>qfile</I> can be a filename that
 contains QEq parameters as discussed on the <A HREF = "fix_qeq.html">fix qeq</A>
@@ -198,6 +200,10 @@ command doc page.  Alternatively <I>qfile</I> can be replaced by
 "coul/streitz", in which case the fix will extract QEq parameters from
 the coul/streitz pair style itself.
 </P>
+<P>See the examples/strietz directory for an example input script that
+uses the Streitz-Mintmire potential.  The potentials directory has the
+AlO.eam.alloy and AlO.streitz potential files used by the example.
+</P>
 <HR>
 
 <P>Styles <I>coul/long</I> and <I>coul/msm</I> compute the same Coulombic
diff --git a/doc/pair_coul.txt b/doc/pair_coul.txt
index 76be16eaa2..1aa874eac1 100644
--- a/doc/pair_coul.txt
+++ b/doc/pair_coul.txt
@@ -142,29 +142,31 @@ paper"_#Streitz, in which charge distribution about an atom is modeled
 as a Slater 1{s} orbital.  More details can be found in the referenced
 paper.  To fully reproduce the published Streitz-Mintmire potential,
 which is a variable charge potential, style {coul/streitz} must be
-used with "pair_style eam/alloy"_pair_eam.html via the "pair_style
-hybrid/overlay"_pair_hybrid.html command and charge equilibration must
-be performed via the "fix qeq/slater"_fix_qeq.html command. For
-example:
+used with "pair_style eam/alloy"_pair_eam.html (or some other
+short-range potential that has been parameterized appropriately) via
+the "pair_style hybrid/overlay"_pair_hybrid.html command.  Likewise,
+charge equilibration must be performed via the "fix
+qeq/slater"_fix_qeq.html command. For example:
 
 pair_style hybrid/overlay coul/streitz 12.0 wolf 0.31 eam/alloy
 pair_coeff * * coul/streitz AlO.streitz Al O
 pair_coeff * * eam/alloy AlO.eam.alloy Al O
 fix 1 all qeq/slater 1 12.0 1.0e-6 100 coul/streitz :pre
 
-The keyword {wolf} after the 12.0 {cutoff} denotes computing Coulombic
-interactions via Wolf summation.  An additional damping parameter is
-required for the Wolf summation, as described for the coul/wolf
-potential above.  Alternatively, Coulombic interactions can be
-computed via an Ewald summation.  For example:
+The keyword {wolf} in the coul/streitz command denotes computing
+Coulombic interactions via Wolf summation.  An additional damping
+parameter is required for the Wolf summation, as described for the
+coul/wolf potential above.  Alternatively, Coulombic interactions can
+be computed via an Ewald summation.  For example:
 
 pair_style hybrid/overlay coul/streitz 12.0 ewald eam/alloy
 kspace_style ewald 1e-6 :pre
 
 Keyword {ewald} does not need a damping parameter, but a
-"kspace_style"_kspace_style.html must be defined.  The Ewald summation
-option was the method used in Streitz and Mintmire's original paper,
-but a Wolf summation offers a speed-up in some cases.
+"kspace_style"_kspace_style.html must be defined, which can be style
+{ewald} or {pppm}.  The Ewald method was used in Streitz and
+Mintmire's original paper, but a Wolf summation offers a speed-up in
+some cases.
 
 For the fix qeq/slater command, the {qfile} can be a filename that
 contains QEq parameters as discussed on the "fix qeq"_fix_qeq.html
@@ -172,6 +174,10 @@ command doc page.  Alternatively {qfile} can be replaced by
 "coul/streitz", in which case the fix will extract QEq parameters from
 the coul/streitz pair style itself.
 
+See the examples/strietz directory for an example input script that
+uses the Streitz-Mintmire potential.  The potentials directory has the
+AlO.eam.alloy and AlO.streitz potential files used by the example.
+
 :line
 
 Styles {coul/long} and {coul/msm} compute the same Coulombic
-- 
GitLab


From 4e8c2824e3e4d0269bb330e59169bd622bd36c7a Mon Sep 17 00:00:00 2001
From: pscrozi <pscrozi@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 19 Feb 2015 23:38:45 +0000
Subject: [PATCH 257/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13135
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/KSPACE/ewald.cpp | 18 +++++++++++-------
 src/KSPACE/msm.cpp   | 18 +++++++++++-------
 src/KSPACE/pppm.cpp  | 18 +++++++++++-------
 3 files changed, 33 insertions(+), 21 deletions(-)

diff --git a/src/KSPACE/ewald.cpp b/src/KSPACE/ewald.cpp
index 107dbfbaff..386523c364 100644
--- a/src/KSPACE/ewald.cpp
+++ b/src/KSPACE/ewald.cpp
@@ -354,7 +354,18 @@ void Ewald::compute(int eflag, int vflag)
   if (eflag || vflag) ev_setup(eflag,vflag);
   else evflag = evflag_atom = eflag_global = vflag_global =
          eflag_atom = vflag_atom = 0;
+   
+  // if atom count has changed, update qsum and qsqsum 
 
+  if (atom->natoms != natoms_original) {
+    qsum_qsq();
+    natoms_original = atom->natoms;
+  }
+  
+  // return if there are no charges
+  
+  if (qsqsum == 0.0) return;
+  
   // extend size of per-atom arrays if necessary
 
   if (atom->nlocal > nmax) {
@@ -431,13 +442,6 @@ void Ewald::compute(int eflag, int vflag)
     if (slabflag != 2) f[i][2] += qscale * q[i]*ek[i][2];
   }
 
-  // update qsum and qsqsum, if atom count has changed and energy needed
-
-  if ((eflag_global || eflag_atom) && atom->natoms != natoms_original) {
-    qsum_qsq();
-    natoms_original = atom->natoms;
-  }
-
   // sum global energy across Kspace vevs and add in volume-dependent term
 
   if (eflag_global) {
diff --git a/src/KSPACE/msm.cpp b/src/KSPACE/msm.cpp
index d3c72306be..2719b21e16 100644
--- a/src/KSPACE/msm.cpp
+++ b/src/KSPACE/msm.cpp
@@ -457,6 +457,17 @@ void MSM::compute(int eflag, int vflag)
     }
   }
 
+  // if atom count has changed, update qsum and qsqsum 
+
+  if (atom->natoms != natoms_original) {
+    qsum_qsq();
+    natoms_original = atom->natoms;
+  }
+  
+  // return if there are no charges
+  
+  if (qsqsum == 0.0) return;
+  
   // invoke allocate_peratom() if needed for first time
 
   if (vflag_atom && !peratom_allocate_flag) {
@@ -565,13 +576,6 @@ void MSM::compute(int eflag, int vflag)
 
   if (evflag_atom) fieldforce_peratom();
 
-  // update qsum and qsqsum, if atom count has changed and energy needed
-
-  if ((eflag_global || eflag_atom) && atom->natoms != natoms_original) {
-    qsum_qsq();
-    natoms_original = atom->natoms;
-  }
-
   // sum global energy across procs and add in self-energy term
 
   const double qscale = qqrd2e * scale;
diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp
index 814ea1e63e..1924ad4db9 100644
--- a/src/KSPACE/pppm.cpp
+++ b/src/KSPACE/pppm.cpp
@@ -607,6 +607,17 @@ void PPPM::compute(int eflag, int vflag)
     cg_peratom->setup();
   }
 
+  // if atom count has changed, update qsum and qsqsum
+
+  if (atom->natoms != natoms_original) {
+    qsum_qsq();
+    natoms_original = atom->natoms;
+  }
+  
+  // return if there are no charges
+  
+  if (qsqsum == 0.0) return;
+  
   // convert atoms from box to lamda coords
 
   if (triclinic == 0) boxlo = domain->boxlo;
@@ -666,13 +677,6 @@ void PPPM::compute(int eflag, int vflag)
 
   if (evflag_atom) fieldforce_peratom();
 
-  // update qsum and qsqsum, if atom count has changed and energy needed
-
-  if ((eflag_global || eflag_atom) && atom->natoms != natoms_original) {
-    qsum_qsq();
-    natoms_original = atom->natoms;
-  }
-
   // sum global energy across procs and add in volume-dependent term
 
   const double qscale = qqrd2e * scale;
-- 
GitLab


From 392342bb02cb41b7f3edfdc79d68c5071eacf551 Mon Sep 17 00:00:00 2001
From: pscrozi <pscrozi@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 19 Feb 2015 23:45:01 +0000
Subject: [PATCH 258/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13136
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MC/fix_atom_swap.cpp | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp
index 7fafca1b1c..1192dd4776 100644
--- a/src/MC/fix_atom_swap.cpp
+++ b/src/MC/fix_atom_swap.cpp
@@ -352,6 +352,7 @@ int FixAtomSwap::attempt_semi_grand()
     comm->forward_comm_fix(this);
   }
   
+  if (force->kspace) force->kspace->qsum_qsq();
   double energy_after = energy_full();
 
   int success = 0;
@@ -379,6 +380,7 @@ int FixAtomSwap::attempt_semi_grand()
       atom->type[i] = itype;
       if (atom->q_flag) atom->q[i] = qtmp;
     }
+    if (force->kspace) force->kspace->qsum_qsq();
     energy_stored = energy_before;
     
     if (unequal_cutoffs) {
-- 
GitLab


From 8589d3752726a46f91399c98915c3e200d59d663 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 19 Feb 2015 23:46:18 +0000
Subject: [PATCH 259/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13137
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 potentials/AlO.eam.alloy | 7007 ++++++++++++++++++++++++++++++++++++++
 potentials/AlO.streitz   |    8 +
 potentials/README        |   17 +-
 3 files changed, 7022 insertions(+), 10 deletions(-)
 create mode 100644 potentials/AlO.eam.alloy
 create mode 100644 potentials/AlO.streitz

diff --git a/potentials/AlO.eam.alloy b/potentials/AlO.eam.alloy
new file mode 100644
index 0000000000..73742f30a9
--- /dev/null
+++ b/potentials/AlO.eam.alloy
@@ -0,0 +1,7007 @@
+DATE: 2015-02-19 CONTRIBUTOR: Ray Shan, tnshan@sandia.gov CITATION: Streitz and Mintmire, Phys Rev B, 50, 11996-12003 (1994)
+Streitz and Mintmire FS EAM potential for Al-O 
+Formatted for LAMMPS 
+2 Al O  
+ 1000 2.6303460068654511E-01 1000 8.4231106106106100E-03 8.4146874999999994E+00 
+ 13 2.6980000000000000E+01 4.0499999999999998E+00 fcc 
+ -0.0000000000000000E+00 
+-1.0194290747194574E+00 
+-1.4416904233457120E+00 
+-1.7657029521270295E+00 
+-2.0388581494389149E+00 
+-2.2795127093124190E+00 
+-2.4970810620202570E+00 
+-2.6971558109763669E+00 
+-2.8833808466914239E+00 
+-3.0582872241583723E+00 
+-3.2237177891114617E+00 
+-3.3810637412236191E+00 
+-3.5314059042540591E+00 
+-3.6756038005998142E+00 
+-3.8143543277161824E+00 
+-3.9482318290280949E+00 
+-4.0777162988778297E+00 
+-4.2032137528940012E+00 
+-4.3250712700371361E+00 
+-4.4435883168092891E+00 
+-4.5590254186248380E+00 
+-4.6716109005407072E+00 
+-4.7815461980863594E+00 
+-4.8890100923210920E+00 
+-4.9941621240405141E+00 
+-5.0971453735972867E+00 
+-5.1980887447183504E+00 
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+-5.3943116219527338E+00 
+-5.4897935765489132E+00 
+-5.5836430000046633E+00 
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diff --git a/potentials/AlO.streitz b/potentials/AlO.streitz
new file mode 100644
index 0000000000..4e965c15fb
--- /dev/null
+++ b/potentials/AlO.streitz
@@ -0,0 +1,8 @@
+# DATE: 2015-02-19 CONTRIBUTOR: Ray Shan, tnshan@sandia.gov CITATION: Streitz and Mintmire, Phys Rev B, 50, 11996-12003 (1994)
+# Streitz-Mintmire electrostatic plus (ES+) potential (AKA charge transfer ionic potential) for Al2O3
+# Edited by Ray Shan (Sandia)
+# must be used with "units metal" in LAMMPS
+# X (eV)		J (eV)		gamma (1/ang) 	zeta (1/ang)	Z (e)
+
+Al 	0.000000	10.328655	0.000000	0.968438 	0.763905
+O	5.484763	14.035715	0.000000	2.143957	0.000000
diff --git a/potentials/README b/potentials/README
index b743bd0033..872b4614ab 100644
--- a/potentials/README
+++ b/potentials/README
@@ -57,16 +57,12 @@ with spaces and no periods, volume, page[-page], (year)"
 
 COMMENT: This one is optional and is used to hold any other text that can not go elsewhere.
 
-If the first line of the file is always skipped by 
-the file reader,
-then the first line should begin with the DATE keyword. 
-If the file format 
-supports comment lines, then the first line 
-should be a comment line with the metadata
-e.g. "# DATE: 2010-01-01..."
-If the first line of the file is required to 
-begin with data, then the metadata will
-be appended to the first line e.g. "7 DATE: 2010-01-01..."
+If the first line of the file is always skipped by the file reader,
+then the first line should begin with the DATE keyword.  If the file
+format supports comment lines, then the first line should be a comment
+line with the metadata e.g. "# DATE: 2010-01-01..."  If the first line
+of the file is required to begin with data, then the metadata will be
+appended to the first line e.g. "7 DATE: 2010-01-01..."
 
 The prefix of each file indicates the element(s) it is parameterized
 for.  An additional lower-case identification tag may be appended.
@@ -98,6 +94,7 @@ reax	      ReaxFF potential (see README.reax for more info)
 snap          SNAP potential
 snapcoeff     SNAP potential
 snapparam     SNAP potential
+streitz       Coulombic portion of Streitz-Mintmire potential
 sw	      Stillinger-Weber potential
 tersoff	      Tersoff potential
 tersoff.mod   modified Tersoff potential
-- 
GitLab


From 7043895ff4a8107b8b2e0154b49a2c38a97690ae Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 19 Feb 2015 23:57:47 +0000
Subject: [PATCH 260/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13138
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 examples/README                               |    1 +
 examples/streitz/AlO.eam.alloy                | 7007 +++++++++++++++++
 examples/streitz/AlO.streitz                  |    8 +
 examples/streitz/data.streitz                 | 2171 +++++
 examples/streitz/in.streitz.ewald             |   50 +
 examples/streitz/in.streitz.wolf              |   50 +
 .../streitz/log.streitz.ewald.19Feb15.linux.1 |  111 +
 .../streitz/log.streitz.ewald.19Feb15.linux.4 |  107 +
 .../streitz/log.streitz.wolf.19Feb15.linux.1  |  100 +
 .../streitz/log.streitz.wolf.19Feb15.linux.4  |  100 +
 10 files changed, 9705 insertions(+)
 create mode 100644 examples/streitz/AlO.eam.alloy
 create mode 100644 examples/streitz/AlO.streitz
 create mode 100644 examples/streitz/data.streitz
 create mode 100644 examples/streitz/in.streitz.ewald
 create mode 100644 examples/streitz/in.streitz.wolf
 create mode 100644 examples/streitz/log.streitz.ewald.19Feb15.linux.1
 create mode 100644 examples/streitz/log.streitz.ewald.19Feb15.linux.4
 create mode 100644 examples/streitz/log.streitz.wolf.19Feb15.linux.1
 create mode 100644 examples/streitz/log.streitz.wolf.19Feb15.linux.4

diff --git a/examples/README b/examples/README
index 7e57b414fb..4aaace850e 100644
--- a/examples/README
+++ b/examples/README
@@ -94,6 +94,7 @@ shear:    sideways shear applied to 2d solid, with and without a void
 snap:     use of SNAP potential for Ta
 srd:      stochastic rotation dynamics (SRD) particles as solvent
 snap:     NVE dynamics for BCC tantalum crystal using SNAP potential
+streitz:  Streitz-Mintmire potential for Al2O3
 tad:      temperature-accelerated dynamics of vacancy diffusion in bulk Si
 voronoi:  test of Voronoi tesselation in compute voronoi/atom
 
diff --git a/examples/streitz/AlO.eam.alloy b/examples/streitz/AlO.eam.alloy
new file mode 100644
index 0000000000..73742f30a9
--- /dev/null
+++ b/examples/streitz/AlO.eam.alloy
@@ -0,0 +1,7007 @@
+DATE: 2015-02-19 CONTRIBUTOR: Ray Shan, tnshan@sandia.gov CITATION: Streitz and Mintmire, Phys Rev B, 50, 11996-12003 (1994)
+Streitz and Mintmire FS EAM potential for Al-O 
+Formatted for LAMMPS 
+2 Al O  
+ 1000 2.6303460068654511E-01 1000 8.4231106106106100E-03 8.4146874999999994E+00 
+ 13 2.6980000000000000E+01 4.0499999999999998E+00 fcc 
+ -0.0000000000000000E+00 
+-1.0194290747194574E+00 
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diff --git a/examples/streitz/AlO.streitz b/examples/streitz/AlO.streitz
new file mode 100644
index 0000000000..4e965c15fb
--- /dev/null
+++ b/examples/streitz/AlO.streitz
@@ -0,0 +1,8 @@
+# DATE: 2015-02-19 CONTRIBUTOR: Ray Shan, tnshan@sandia.gov CITATION: Streitz and Mintmire, Phys Rev B, 50, 11996-12003 (1994)
+# Streitz-Mintmire electrostatic plus (ES+) potential (AKA charge transfer ionic potential) for Al2O3
+# Edited by Ray Shan (Sandia)
+# must be used with "units metal" in LAMMPS
+# X (eV)		J (eV)		gamma (1/ang) 	zeta (1/ang)	Z (e)
+
+Al 	0.000000	10.328655	0.000000	0.968438 	0.763905
+O	5.484763	14.035715	0.000000	2.143957	0.000000
diff --git a/examples/streitz/data.streitz b/examples/streitz/data.streitz
new file mode 100644
index 0000000000..e6a94dbc86
--- /dev/null
+++ b/examples/streitz/data.streitz
@@ -0,0 +1,2171 @@
+alpha-al2o3                         
+ 
+  2160  atoms
+     2  atom types
+ 
+    0.000000     24.733686  xlo xhi
+    0.000000     28.560000  ylo yhi
+    0.000000     25.979800  zlo zhi
+ 
+Atoms
+ 
+     1       1   0.0  0.00000           0.00000           4.32992
+     2       1   0.0  4.12228           2.38000           4.32992
+     3       1   0.0  5.49640           0.00000           8.65998
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+     5       1   0.0  2.74816           0.00000           0.00000
+     6       1   0.0  6.87044           2.38000           0.00000
+     7       1   0.0  0.00000           0.00000           1.67998
+     8       1   0.0  4.12228           2.38000           1.67998
+     9       1   0.0  5.49640           0.00000           6.01004
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+  1988       1   0.0  20.61141          21.42000          14.66988
+  1989       1   0.0  21.98553          19.04000          18.99994
+  1990       1   0.0  17.86325          21.42000          18.99994
+  1991       1   0.0  19.23728          19.04000          23.32986
+  1992       1   0.0  23.35956          21.42000          23.32986
+  1993       1   0.0  16.48912          19.04000          21.16483
+  1994       1   0.0  20.61141          21.42000          21.16483
+  1995       1   0.0  21.98553          19.04000          25.49489
+  1996       1   0.0  17.86325          21.42000          25.49489
+  1997       1   0.0  19.23728          19.04000          16.83491
+  1998       1   0.0  23.35956          21.42000          16.83491
+  1999       1   0.0  16.48912          19.04000          23.81477
+  2000       1   0.0  20.61141          21.42000          23.81477
+  2001       1   0.0  21.98553          19.04000          15.15493
+  2002       1   0.0  17.86325          21.42000          15.15493
+  2003       1   0.0  19.23728          19.04000          19.48485
+  2004       1   0.0  23.35956          21.42000          19.48485
+  2005       2   0.0  17.75054          19.76828          15.99485
+  2006       2   0.0  21.87282          22.14828          15.99485
+  2007       2   0.0  23.24694          19.76828          20.32491
+  2008       2   0.0  19.12466          22.14828          20.32491
+  2009       2   0.0  20.49870          19.76828          24.65483
+  2010       2   0.0  24.62098          22.14828          24.65483
+  2011       2   0.0  23.47227          19.76828          15.99485
+  2012       2   0.0  19.34999          22.14828          15.99485
+  2013       2   0.0  20.72411          19.76828          20.32491
+  2014       2   0.0  16.60183          22.14828          20.32491
+  2015       2   0.0  17.97587          19.76828          24.65483
+  2016       2   0.0  22.09815          22.14828          24.65483
+  2017       2   0.0  20.61141          19.96344          15.99485
+  2018       2   0.0  16.48912          22.34344          15.99485
+  2019       2   0.0  17.86325          19.96344          20.32491
+  2020       2   0.0  21.98553          22.34344          20.32491
+  2021       2   0.0  23.35956          19.96344          24.65483
+  2022       2   0.0  19.23728          22.34344          24.65483
+  2023       2   0.0  19.34999          20.69172          22.48980
+  2024       2   0.0  23.47227          23.07172          22.48980
+  2025       2   0.0  16.60183          20.69172          13.82996
+  2026       2   0.0  20.72411          23.07172          13.82996
+  2027       2   0.0  22.09815          20.69172          18.15988
+  2028       2   0.0  17.97587          23.07172          18.15988
+  2029       2   0.0  21.87282          20.69172          22.48980
+  2030       2   0.0  17.75054          23.07172          22.48980
+  2031       2   0.0  19.12466          20.69172          13.82996
+  2032       2   0.0  23.24694          23.07172          13.82996
+  2033       2   0.0  24.62098          20.69172          18.15988
+  2034       2   0.0  20.49870          23.07172          18.15988
+  2035       2   0.0  16.48912          20.49656          22.48980
+  2036       2   0.0  20.61141          22.87656          22.48980
+  2037       2   0.0  21.98553          20.49656          13.82996
+  2038       2   0.0  17.86325          22.87656          13.82996
+  2039       2   0.0  19.23728          20.49656          18.15988
+  2040       2   0.0  23.35956          22.87656          18.15988
+  2041       1   0.0  16.48912          23.80000           4.32992
+  2042       1   0.0  20.61141          26.18000           4.32992
+  2043       1   0.0  21.98553          23.80000           8.65998
+  2044       1   0.0  17.86325          26.18000           8.65998
+  2045       1   0.0  19.23728          23.80000           0.00000
+  2046       1   0.0  23.35956          26.18000           0.00000
+  2047       1   0.0  16.48912          23.80000           1.67998
+  2048       1   0.0  20.61141          26.18000           1.67998
+  2049       1   0.0  21.98553          23.80000           6.01004
+  2050       1   0.0  17.86325          26.18000           6.01004
+  2051       1   0.0  19.23728          23.80000          10.33996
+  2052       1   0.0  23.35956          26.18000          10.33996
+  2053       1   0.0  16.48912          23.80000           8.17493
+  2054       1   0.0  20.61141          26.18000           8.17493
+  2055       1   0.0  21.98553          23.80000          12.50499
+  2056       1   0.0  17.86325          26.18000          12.50499
+  2057       1   0.0  19.23728          23.80000           3.84501
+  2058       1   0.0  23.35956          26.18000           3.84501
+  2059       1   0.0  16.48912          23.80000          10.82487
+  2060       1   0.0  20.61141          26.18000          10.82487
+  2061       1   0.0  21.98553          23.80000           2.16503
+  2062       1   0.0  17.86325          26.18000           2.16503
+  2063       1   0.0  19.23728          23.80000           6.49495
+  2064       1   0.0  23.35956          26.18000           6.49495
+  2065       2   0.0  17.75054          24.52828           3.00495
+  2066       2   0.0  21.87282          26.90828           3.00495
+  2067       2   0.0  23.24694          24.52828           7.33501
+  2068       2   0.0  19.12466          26.90828           7.33501
+  2069       2   0.0  20.49870          24.52828          11.66493
+  2070       2   0.0  24.62098          26.90828          11.66493
+  2071       2   0.0  23.47227          24.52828           3.00495
+  2072       2   0.0  19.34999          26.90828           3.00495
+  2073       2   0.0  20.72411          24.52828           7.33501
+  2074       2   0.0  16.60183          26.90828           7.33501
+  2075       2   0.0  17.97587          24.52828          11.66493
+  2076       2   0.0  22.09815          26.90828          11.66493
+  2077       2   0.0  20.61141          24.72344           3.00495
+  2078       2   0.0  16.48912          27.10344           3.00495
+  2079       2   0.0  17.86325          24.72344           7.33501
+  2080       2   0.0  21.98553          27.10344           7.33501
+  2081       2   0.0  23.35956          24.72344          11.66493
+  2082       2   0.0  19.23728          27.10344          11.66493
+  2083       2   0.0  19.34999          25.45172           9.49990
+  2084       2   0.0  23.47227          27.83172           9.49990
+  2085       2   0.0  16.60183          25.45172           0.84006
+  2086       2   0.0  20.72411          27.83172           0.84006
+  2087       2   0.0  22.09815          25.45172           5.16998
+  2088       2   0.0  17.97587          27.83172           5.16998
+  2089       2   0.0  21.87282          25.45172           9.49990
+  2090       2   0.0  17.75054          27.83172           9.49990
+  2091       2   0.0  19.12466          25.45172           0.84006
+  2092       2   0.0  23.24694          27.83172           0.84006
+  2093       2   0.0  24.62098          25.45172           5.16998
+  2094       2   0.0  20.49870          27.83172           5.16998
+  2095       2   0.0  16.48912          25.25656           9.49990
+  2096       2   0.0  20.61141          27.63656           9.49990
+  2097       2   0.0  21.98553          25.25656           0.84006
+  2098       2   0.0  17.86325          27.63656           0.84006
+  2099       2   0.0  19.23728          25.25656           5.16998
+  2100       2   0.0  23.35956          27.63656           5.16998
+  2101       1   0.0  16.48912          23.80000          17.31982
+  2102       1   0.0  20.61141          26.18000          17.31982
+  2103       1   0.0  21.98553          23.80000          21.64988
+  2104       1   0.0  17.86325          26.18000          21.64988
+  2105       1   0.0  19.23728          23.80000          12.98990
+  2106       1   0.0  23.35956          26.18000          12.98990
+  2107       1   0.0  16.48912          23.80000          14.66988
+  2108       1   0.0  20.61141          26.18000          14.66988
+  2109       1   0.0  21.98553          23.80000          18.99994
+  2110       1   0.0  17.86325          26.18000          18.99994
+  2111       1   0.0  19.23728          23.80000          23.32986
+  2112       1   0.0  23.35956          26.18000          23.32986
+  2113       1   0.0  16.48912          23.80000          21.16483
+  2114       1   0.0  20.61141          26.18000          21.16483
+  2115       1   0.0  21.98553          23.80000          25.49489
+  2116       1   0.0  17.86325          26.18000          25.49489
+  2117       1   0.0  19.23728          23.80000          16.83491
+  2118       1   0.0  23.35956          26.18000          16.83491
+  2119       1   0.0  16.48912          23.80000          23.81477
+  2120       1   0.0  20.61141          26.18000          23.81477
+  2121       1   0.0  21.98553          23.80000          15.15493
+  2122       1   0.0  17.86325          26.18000          15.15493
+  2123       1   0.0  19.23728          23.80000          19.48485
+  2124       1   0.0  23.35956          26.18000          19.48485
+  2125       2   0.0  17.75054          24.52828          15.99485
+  2126       2   0.0  21.87282          26.90828          15.99485
+  2127       2   0.0  23.24694          24.52828          20.32491
+  2128       2   0.0  19.12466          26.90828          20.32491
+  2129       2   0.0  20.49870          24.52828          24.65483
+  2130       2   0.0  24.62098          26.90828          24.65483
+  2131       2   0.0  23.47227          24.52828          15.99485
+  2132       2   0.0  19.34999          26.90828          15.99485
+  2133       2   0.0  20.72411          24.52828          20.32491
+  2134       2   0.0  16.60183          26.90828          20.32491
+  2135       2   0.0  17.97587          24.52828          24.65483
+  2136       2   0.0  22.09815          26.90828          24.65483
+  2137       2   0.0  20.61141          24.72344          15.99485
+  2138       2   0.0  16.48912          27.10344          15.99485
+  2139       2   0.0  17.86325          24.72344          20.32491
+  2140       2   0.0  21.98553          27.10344          20.32491
+  2141       2   0.0  23.35956          24.72344          24.65483
+  2142       2   0.0  19.23728          27.10344          24.65483
+  2143       2   0.0  19.34999          25.45172          22.48980
+  2144       2   0.0  23.47227          27.83172          22.48980
+  2145       2   0.0  16.60183          25.45172          13.82996
+  2146       2   0.0  20.72411          27.83172          13.82996
+  2147       2   0.0  22.09815          25.45172          18.15988
+  2148       2   0.0  17.97587          27.83172          18.15988
+  2149       2   0.0  21.87282          25.45172          22.48980
+  2150       2   0.0  17.75054          27.83172          22.48980
+  2151       2   0.0  19.12466          25.45172          13.82996
+  2152       2   0.0  23.24694          27.83172          13.82996
+  2153       2   0.0  24.62098          25.45172          18.15988
+  2154       2   0.0  20.49870          27.83172          18.15988
+  2155       2   0.0  16.48912          25.25656          22.48980
+  2156       2   0.0  20.61141          27.63656          22.48980
+  2157       2   0.0  21.98553          25.25656          13.82996
+  2158       2   0.0  17.86325          27.63656          13.82996
+  2159       2   0.0  19.23728          25.25656          18.15988
+  2160       2   0.0  23.35956          27.63656          18.15988
diff --git a/examples/streitz/in.streitz.ewald b/examples/streitz/in.streitz.ewald
new file mode 100644
index 0000000000..aa0e8602c4
--- /dev/null
+++ b/examples/streitz/in.streitz.ewald
@@ -0,0 +1,50 @@
+# Streitz-Mintmire potential with alpha-alumina
+# option to use with Ewald or Wolf sum
+# EAM (AlO.eam.alloy) includes 1994 SM and 2004 Zhou versions
+# Streitz Mintmire (coul/streitz) does not include 2004 Zhou modifications
+# Contributing authors: Ray Shan, Chris Weinberger (Sandia)
+
+units		metal
+atom_style	charge
+dimension       3
+boundary        p p p
+
+read_data    	data.streitz
+
+group    	type1 type 1
+compute   	charge1 type1 property/atom q
+compute   	q1 type1 reduce ave c_charge1
+group    	type2 type 2
+compute   	charge2 type2 property/atom q
+compute   	q2 type2 reduce ave c_charge2
+
+variable   	qcat equal 2.8
+variable  	qani equal -${qcat}*count(type1)/count(type2)
+set   		group type1 charge ${qcat}
+set   		group type2 charge ${qani}
+variable   	qsum equal count(type1)*c_q1+count(type2)*c_q2
+
+# Ewald sum for coul/streitz
+pair_style  	hybrid/overlay coul/streitz 12.0 ewald eam/alloy
+kspace_style  	ewald 1e-6
+
+# Wolf sum for coul/streitz
+#pair_style  	hybrid/overlay coul/streitz 12.0 wolf 0.31 eam/alloy
+
+pair_coeff   	* * coul/streitz AlO.streitz Al O
+pair_coeff   	* * eam/alloy AlO.eam.alloy Al O
+
+neighbor	1.0 bin
+neigh_modify	every 10 delay 0 check yes
+timestep        0.0004
+
+thermo_style	custom step temp etotal pe evdwl ecoul elong &
+                c_q1 c_q2 v_qsum press spcpu
+thermo_modify  	norm yes
+thermo   	10
+
+velocity  	all create 300.0 42128
+fix     	1 all qeq/slater 1 12.0 1.0e-6 100 coul/streitz
+fix     	2 all nve
+
+run    		100
diff --git a/examples/streitz/in.streitz.wolf b/examples/streitz/in.streitz.wolf
new file mode 100644
index 0000000000..ff4479448e
--- /dev/null
+++ b/examples/streitz/in.streitz.wolf
@@ -0,0 +1,50 @@
+# Streitz-Mintmire potential with alpha-alumina
+# option to use with Ewald or Wolf sum
+# EAM (AlO.eam.alloy) includes 1994 SM and 2004 Zhou versions
+# Streitz Mintmire (coul/streitz) does not include 2004 Zhou modifications
+# Contributing authors: Ray Shan, Chris Weinberger (Sandia)
+
+units		metal
+atom_style	charge
+dimension       3
+boundary        p p p
+
+read_data    	data.streitz
+
+group    	type1 type 1
+compute   	charge1 type1 property/atom q
+compute   	q1 type1 reduce ave c_charge1
+group    	type2 type 2
+compute   	charge2 type2 property/atom q
+compute   	q2 type2 reduce ave c_charge2
+
+variable   	qcat equal 2.8
+variable  	qani equal -${qcat}*count(type1)/count(type2)
+set   		group type1 charge ${qcat}
+set   		group type2 charge ${qani}
+variable   	qsum equal count(type1)*c_q1+count(type2)*c_q2
+
+# Ewald sum for coul/streitz
+#pair_style  	hybrid/overlay coul/streitz 12.0 ewald eam/alloy
+#kspace_style  	ewald 1e-6
+
+# Wolf sum for coul/streitz
+pair_style  	hybrid/overlay coul/streitz 12.0 wolf 0.31 eam/alloy
+
+pair_coeff   	* * coul/streitz AlO.streitz Al O
+pair_coeff   	* * eam/alloy AlO.eam.alloy Al O
+
+neighbor	1.0 bin
+neigh_modify	every 10 delay 0 check yes
+timestep        0.0004
+
+thermo_style	custom step temp etotal pe evdwl ecoul elong &
+                c_q1 c_q2 v_qsum press spcpu
+thermo_modify  	norm yes
+thermo   	10
+
+velocity  	all create 300.0 42128
+fix     	1 all qeq/slater 1 12.0 1.0e-6 100 coul/streitz
+fix     	2 all nve
+
+run    		100
diff --git a/examples/streitz/log.streitz.ewald.19Feb15.linux.1 b/examples/streitz/log.streitz.ewald.19Feb15.linux.1
new file mode 100644
index 0000000000..9c4dd98bf1
--- /dev/null
+++ b/examples/streitz/log.streitz.ewald.19Feb15.linux.1
@@ -0,0 +1,111 @@
+LAMMPS (16 Feb 2015)
+# Streitz-Mintmire potential with alpha-alumina
+# option to use with Ewald or Wolf sum
+# EAM (AlO.eam.alloy) includes 1994 SM and 2004 Zhou versions
+# Streitz Mintmire (coul/streitz) does not include 2004 Zhou modifications
+# Contributing authors: Ray Shan, Chris Weinberger (Sandia)
+
+units		metal
+atom_style	charge
+dimension       3
+boundary        p p p
+
+read_data    	data.streitz
+  orthogonal box = (0 0 0) to (24.7337 28.56 25.9798)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  2160 atoms
+
+group    	type1 type 1
+864 atoms in group type1
+compute   	charge1 type1 property/atom q
+compute   	q1 type1 reduce ave c_charge1
+group    	type2 type 2
+1296 atoms in group type2
+compute   	charge2 type2 property/atom q
+compute   	q2 type2 reduce ave c_charge2
+
+variable   	qcat equal 2.8
+variable  	qani equal -${qcat}*count(type1)/count(type2)
+variable  	qani equal -2.8*count(type1)/count(type2)
+set   		group type1 charge ${qcat}
+set   		group type1 charge 2.8
+  864 settings made for charge
+set   		group type2 charge ${qani}
+set   		group type2 charge -1.86666666666667
+  1296 settings made for charge
+variable   	qsum equal count(type1)*c_q1+count(type2)*c_q2
+
+# Ewald sum for coul/streitz
+pair_style  	hybrid/overlay coul/streitz 12.0 ewald eam/alloy
+kspace_style  	pppm 1e-6
+
+# Wolf sum for coul/streitz
+#pair_style  	hybrid/overlay coul/streitz 12.0 wolf 0.31 eam/alloy
+
+pair_coeff   	* * coul/streitz AlO.streitz Al O
+pair_coeff   	* * eam/alloy AlO.eam.alloy Al O
+Reading potential file AlO.eam.alloy with DATE: 2015-02-19
+
+neighbor	1.0 bin
+neigh_modify	every 10 delay 0 check yes
+timestep        0.0004
+
+thermo_style	custom step temp etotal pe evdwl ecoul elong                 c_q1 c_q2 v_qsum press spcpu
+thermo_modify  	norm yes
+thermo   	10
+
+velocity  	all create 300.0 42128
+fix     	1 all qeq/slater 1 12.0 1.0e-6 100 coul/streitz
+fix     	2 all nve
+
+run    		100
+PPPM initialization ...
+WARNING: For better accuracy use 'pair_modify table 0' (../kspace.cpp:325)
+  G vector (1/distance) = 0.312067
+  grid = 54 60 54
+  stencil order = 5
+  estimated absolute RMS force accuracy = 2.14637e-05
+  estimated relative force accuracy = 1.49057e-06
+  using double precision FFTs
+  3d grid and FFT values/proc = 249307 174960
+Neighbor list info ...
+  3 neighbor list requests
+  update every 10 steps, delay 0 steps, check yes
+  master list distance cutoff = 13
+Memory usage per processor = 68.0137 Mbytes
+Step Temp TotEng PotEng E_vdwl E_coul E_long q1 q2 qsum Press S/CPU 
+       0          300   -6.3402648   -6.3790249   -2.7952901    10.304302   -13.888037    2.8665317   -1.9110211 2.7284841e-12    -26072.38            0 
+      10    272.45438   -6.3403051   -6.3755063    -2.790294    10.277076   -13.862288    2.8636996   -1.9091331 -2.2737368e-12   -21774.248    1.0258776 
+      20    219.94332    -6.340243   -6.3686598   -2.7790336    10.278005   -13.867631    2.8638745   -1.9092497 2.2737368e-12   -16694.093    1.0991882 
+      30    179.36166   -6.3401897   -6.3633633   -2.7689124    10.276578   -13.871029    2.8639192   -1.9092795 4.5474735e-13   -12974.446    1.0985568 
+      40     162.6854   -6.3401782   -6.3611972   -2.7652026    10.259213   -13.855207    2.8621763   -1.9081176 2.2737368e-12   -12735.742     1.099401 
+      50    152.76284    -6.340189    -6.359926   -2.7673923    10.217907   -13.810441    2.8575296   -1.9050197 2.7284841e-12   -14532.815    1.1011081 
+      60    138.38078   -6.3402052   -6.3580841   -2.7714511    10.170646   -13.757279    2.8519579   -1.9013052 -7.730705e-12   -15656.516    1.1002124 
+      70    134.95726   -6.3401899   -6.3576264   -2.7740776    10.148683   -13.732232    2.8492767   -1.8995178 3.1832315e-12   -14160.756    1.1022792 
+      80    161.55091   -6.3401297   -6.3610022   -2.7741364    10.171874    -13.75874    2.8520584   -1.9013723 -5.9117156e-12   -9666.7511    1.0962745 
+      90    207.33026   -6.3400313   -6.3668184   -2.7713862    10.230461   -13.825893    2.8591985   -1.9061323 3.1832315e-12   -2531.0201      1.09851 
+     100    233.80643    -6.339937   -6.3701448   -2.7659476    10.293322   -13.897519    2.8668083   -1.9112055 -3.6379788e-12    6120.7834    1.0938448 
+Loop time of 91.6543 on 1 procs for 100 steps with 2160 atoms
+
+Pair  time (%) = 40.669 (44.3721)
+Kspce time (%) = 3.11322 (3.3967)
+Neigh time (%) = 0 (0)
+Comm  time (%) = 0.0146234 (0.015955)
+Outpt time (%) = 0.000924826 (0.00100904)
+Other time (%) = 47.8566 (52.2142)
+
+Nlocal:    2160 ave 2160 max 2160 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    14994 ave 14994 max 14994 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    1.17893e+06 ave 1.17893e+06 max 1.17893e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  2.35786e+06 ave 2.35786e+06 max 2.35786e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 2357856
+Ave neighs/atom = 1091.6
+Neighbor list builds = 0
+Dangerous builds = 0
+
diff --git a/examples/streitz/log.streitz.ewald.19Feb15.linux.4 b/examples/streitz/log.streitz.ewald.19Feb15.linux.4
new file mode 100644
index 0000000000..3496c057cb
--- /dev/null
+++ b/examples/streitz/log.streitz.ewald.19Feb15.linux.4
@@ -0,0 +1,107 @@
+LAMMPS (16 Feb 2015)
+# Streitz-Mintmire potential with alpha-alumina
+# option to use with Ewald or Wolf sum
+# EAM (AlO.eam.alloy) includes 1994 SM and 2004 Zhou versions
+# Streitz Mintmire (coul/streitz) does not include 2004 Zhou modifications
+# Contributing authors: Ray Shan, Chris Weinberger (Sandia)
+
+units		metal
+atom_style	charge
+dimension       3
+boundary        p p p
+
+read_data    	data.streitz
+  orthogonal box = (0 0 0) to (24.7337 28.56 25.9798)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  2160 atoms
+
+group    	type1 type 1
+864 atoms in group type1
+compute   	charge1 type1 property/atom q
+compute   	q1 type1 reduce ave c_charge1
+group    	type2 type 2
+1296 atoms in group type2
+compute   	charge2 type2 property/atom q
+compute   	q2 type2 reduce ave c_charge2
+
+variable   	qcat equal 2.8
+variable  	qani equal -${qcat}*count(type1)/count(type2)
+variable  	qani equal -2.8*count(type1)/count(type2)
+set   		group type1 charge ${qcat}
+set   		group type1 charge 2.8
+  864 settings made for charge
+set   		group type2 charge ${qani}
+set   		group type2 charge -1.86666666666667
+  1296 settings made for charge
+variable   	qsum equal count(type1)*c_q1+count(type2)*c_q2
+
+# Ewald sum for coul/streitz
+pair_style  	hybrid/overlay coul/streitz 12.0 ewald eam/alloy
+kspace_style  	ewald 1e-6
+
+# Wolf sum for coul/streitz
+#pair_style  	hybrid/overlay coul/streitz 12.0 wolf 0.31 eam/alloy
+
+pair_coeff   	* * coul/streitz AlO.streitz Al O
+pair_coeff   	* * eam/alloy AlO.eam.alloy Al O
+Reading potential file AlO.eam.alloy with DATE: 2015-02-19
+
+neighbor	1.0 bin
+neigh_modify	every 10 delay 0 check yes
+timestep        0.0004
+
+thermo_style	custom step temp etotal pe evdwl ecoul elong                 c_q1 c_q2 v_qsum press spcpu
+thermo_modify  	norm yes
+thermo   	10
+
+velocity  	all create 300.0 42128
+fix     	1 all qeq/slater 1 12.0 1.0e-6 100 coul/streitz
+fix     	2 all nve
+
+run    		100
+Ewald initialization ...
+  G vector (1/distance) = 0.310132
+  estimated absolute RMS force accuracy = 1.9688e-05
+  estimated relative force accuracy = 1.36725e-06
+  KSpace vectors: actual max1d max3d = 2541 11 6083
+                  kxmax kymax kzmax  = 10 11 10
+Neighbor list info ...
+  3 neighbor list requests
+  update every 10 steps, delay 0 steps, check yes
+  master list distance cutoff = 13
+Memory usage per processor = 14.8576 Mbytes
+Step Temp TotEng PotEng E_vdwl E_coul E_long q1 q2 qsum Press S/CPU 
+       0          300   -6.3402658   -6.3790259   -2.7952901    10.218189   -13.801925    2.8665317   -1.9110211 4.5474735e-13     -26072.6            0 
+      10    272.45429    -6.340306   -6.3755071    -2.790294    10.191122   -13.776335    2.8636996   -1.9091331 4.5474735e-13   -21774.214    3.6370816 
+      20    219.94295   -6.3402438   -6.3686605   -2.7790335    10.192018   -13.781645    2.8638746   -1.9092497 -4.5474735e-13   -16694.015    3.7869952 
+      30    179.36109   -6.3401905    -6.363364   -2.7689124    10.190566   -13.785018    2.8639192   -1.9092795 9.094947e-13   -12974.238    3.8192926 
+      40    162.68485    -6.340179   -6.3611979   -2.7652026    10.173296   -13.769291    2.8621763   -1.9081175 -4.5474735e-13   -12735.472     3.920062 
+      50    152.76249   -6.3401898   -6.3599268   -2.7673924    10.132267   -13.724801    2.8575297   -1.9050198 4.5474735e-13   -14532.583    3.7525128 
+      60    138.38062    -6.340206   -6.3580848   -2.7714511    10.085334   -13.671968     2.851958   -1.9013053 4.5474735e-13   -15656.298    3.3005261 
+      70     134.9572   -6.3401907   -6.3576272   -2.7740776    10.063527   -13.647077    2.8492769   -1.8995179 -1.3642421e-12   -14160.655     3.355735 
+      80    161.55082   -6.3401305   -6.3610029   -2.7741365    10.086553   -13.673419    2.8520585   -1.9013723            0   -9666.5793    3.3567142 
+      90     207.3301   -6.3400321   -6.3668192   -2.7713864    10.144722   -13.740155    2.8591985   -1.9061323            0   -2530.8682    3.3502979 
+     100    233.80619   -6.3399378   -6.3701456   -2.7659477    10.207141   -13.811339    2.8668082   -1.9112055 -4.5474735e-13    6120.8881    3.3195196 
+Loop time of 28.2106 on 4 procs for 100 steps with 2160 atoms
+
+Pair  time (%) = 11.1197 (39.4167)
+Kspce time (%) = 1.29535 (4.59173)
+Neigh time (%) = 0 (0)
+Comm  time (%) = 0.0762554 (0.270308)
+Outpt time (%) = 0.00115907 (0.00410864)
+Other time (%) = 15.7181 (55.7171)
+
+Nlocal:    540 ave 540 max 540 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:    8994 ave 8994 max 8994 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:    294732 ave 294732 max 294732 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  589464 ave 589464 max 589464 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 2357856
+Ave neighs/atom = 1091.6
+Neighbor list builds = 0
+Dangerous builds = 0
diff --git a/examples/streitz/log.streitz.wolf.19Feb15.linux.1 b/examples/streitz/log.streitz.wolf.19Feb15.linux.1
new file mode 100644
index 0000000000..9f68939407
--- /dev/null
+++ b/examples/streitz/log.streitz.wolf.19Feb15.linux.1
@@ -0,0 +1,100 @@
+LAMMPS (16 Feb 2015)
+# Streitz-Mintmire potential with alpha-alumina
+# option to use with Ewald or Wolf sum
+# EAM (AlO.eam.alloy) includes 1994 SM and 2004 Zhou versions
+# Streitz Mintmire (coul/streitz) does not include 2004 Zhou modifications
+# Contributing authors: Ray Shan, Chris Weinberger (Sandia)
+
+units		metal
+atom_style	charge
+dimension       3
+boundary        p p p
+
+read_data    	data.streitz
+  orthogonal box = (0 0 0) to (24.7337 28.56 25.9798)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  2160 atoms
+
+group    	type1 type 1
+864 atoms in group type1
+compute   	charge1 type1 property/atom q
+compute   	q1 type1 reduce ave c_charge1
+group    	type2 type 2
+1296 atoms in group type2
+compute   	charge2 type2 property/atom q
+compute   	q2 type2 reduce ave c_charge2
+
+variable   	qcat equal 2.8
+variable  	qani equal -${qcat}*count(type1)/count(type2)
+variable  	qani equal -2.8*count(type1)/count(type2)
+set   		group type1 charge ${qcat}
+set   		group type1 charge 2.8
+  864 settings made for charge
+set   		group type2 charge ${qani}
+set   		group type2 charge -1.86666666666667
+  1296 settings made for charge
+variable   	qsum equal count(type1)*c_q1+count(type2)*c_q2
+
+# Ewald sum for coul/streitz
+#pair_style  	hybrid/overlay coul/streitz 12.0 ewald eam/alloy
+#kspace_style  	ewald 1e-6
+
+# Wolf sum for coul/streitz
+pair_style  	hybrid/overlay coul/streitz 12.0 wolf 0.31 eam/alloy
+
+pair_coeff   	* * coul/streitz AlO.streitz Al O
+pair_coeff   	* * eam/alloy AlO.eam.alloy Al O
+Reading potential file AlO.eam.alloy with DATE: 2015-02-19
+
+neighbor	1.0 bin
+neigh_modify	every 10 delay 0 check yes
+timestep        0.0004
+
+thermo_style	custom step temp etotal pe evdwl ecoul elong                 c_q1 c_q2 v_qsum press spcpu
+thermo_modify  	norm yes
+thermo   	10
+
+velocity  	all create 300.0 42128
+fix     	1 all qeq/slater 1 12.0 1.0e-6 100 coul/streitz
+fix     	2 all nve
+
+run    		100
+Neighbor list info ...
+  3 neighbor list requests
+  update every 10 steps, delay 0 steps, check yes
+  master list distance cutoff = 13
+Memory usage per processor = 42.889 Mbytes
+Step Temp TotEng PotEng E_vdwl E_coul E_long q1 q2 qsum Press S/CPU 
+       0          300   -6.3403863   -6.3791464   -2.7952901   -3.5838563            0    2.8665317   -1.9110211 2.7284841e-12   -25874.942            0 
+      10    272.66671   -6.3403993    -6.375628   -2.7902909   -3.5853371            0    2.8636914   -1.9091276 -5.9117156e-12   -21564.556   0.80309312 
+      20    220.54622   -6.3402616   -6.3687562   -2.7790072    -3.589749            0     2.863852   -1.9092346 -2.7284841e-12   -16449.483   0.85307492 
+      30    180.22122   -6.3401053     -6.36339    -2.768798   -3.5945919            0    2.8639472   -1.9092981 -4.0927262e-12   -12688.515   0.85132792 
+      40    163.64074   -6.3399908   -6.3611332   -2.7648763   -3.5962569            0    2.8623043   -1.9082029 5.9117156e-12   -12334.208   0.85162604 
+      50    153.73808   -6.3399173   -6.3597803   -2.7667004   -3.5930799            0    2.8578231   -1.9052154 -1.3642421e-12   -13908.747   0.85314959 
+      60     139.1264   -6.3398818    -6.357857   -2.7702921   -3.5875649            0    2.8524119   -1.9016079 -2.7284841e-12   -14717.564   0.84952939 
+      70    134.93296   -6.3398533   -6.3572867   -2.7724725   -3.5848142            0     2.849924   -1.8999493 4.5474735e-13   -12982.145   0.84585695 
+      80     160.3429   -6.3398152   -6.3605315   -2.7722306   -3.5883009            0    2.8528608   -1.9019072 9.094947e-13   -8388.9494    0.8653011 
+      90    205.15419   -6.3397713   -6.3662773   -2.7693832    -3.596894            0    2.8599384   -1.9066256 -9.094947e-13   -1208.0269   0.86572501 
+     100    231.50843    -6.339741    -6.369652   -2.7640167   -3.6056353            0    2.8675277   -1.9116851 -1.8189894e-12    7331.3742   0.86504622 
+Loop time of 117.645 on 1 procs for 100 steps with 2160 atoms
+
+Pair  time (%) = 69.2129 (58.8318)
+Neigh time (%) = 0 (0)
+Comm  time (%) = 0.0104485 (0.00888132)
+Outpt time (%) = 0.000833988 (0.0007089)
+Other time (%) = 48.4212 (41.1586)
+
+Nlocal:    2160 ave 2160 max 2160 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    14994 ave 14994 max 14994 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    1.17893e+06 ave 1.17893e+06 max 1.17893e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  2.35786e+06 ave 2.35786e+06 max 2.35786e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 2357856
+Ave neighs/atom = 1091.6
+Neighbor list builds = 0
+Dangerous builds = 0
diff --git a/examples/streitz/log.streitz.wolf.19Feb15.linux.4 b/examples/streitz/log.streitz.wolf.19Feb15.linux.4
new file mode 100644
index 0000000000..fbec6781b5
--- /dev/null
+++ b/examples/streitz/log.streitz.wolf.19Feb15.linux.4
@@ -0,0 +1,100 @@
+LAMMPS (16 Feb 2015)
+# Streitz-Mintmire potential with alpha-alumina
+# option to use with Ewald or Wolf sum
+# EAM (AlO.eam.alloy) includes 1994 SM and 2004 Zhou versions
+# Streitz Mintmire (coul/streitz) does not include 2004 Zhou modifications
+# Contributing authors: Ray Shan, Chris Weinberger (Sandia)
+
+units		metal
+atom_style	charge
+dimension       3
+boundary        p p p
+
+read_data    	data.streitz
+  orthogonal box = (0 0 0) to (24.7337 28.56 25.9798)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  2160 atoms
+
+group    	type1 type 1
+864 atoms in group type1
+compute   	charge1 type1 property/atom q
+compute   	q1 type1 reduce ave c_charge1
+group    	type2 type 2
+1296 atoms in group type2
+compute   	charge2 type2 property/atom q
+compute   	q2 type2 reduce ave c_charge2
+
+variable   	qcat equal 2.8
+variable  	qani equal -${qcat}*count(type1)/count(type2)
+variable  	qani equal -2.8*count(type1)/count(type2)
+set   		group type1 charge ${qcat}
+set   		group type1 charge 2.8
+  864 settings made for charge
+set   		group type2 charge ${qani}
+set   		group type2 charge -1.86666666666667
+  1296 settings made for charge
+variable   	qsum equal count(type1)*c_q1+count(type2)*c_q2
+
+# Ewald sum for coul/streitz
+#pair_style  	hybrid/overlay coul/streitz 12.0 ewald eam/alloy
+#kspace_style  	ewald 1e-6
+
+# Wolf sum for coul/streitz
+pair_style  	hybrid/overlay coul/streitz 12.0 wolf 0.31 eam/alloy
+
+pair_coeff   	* * coul/streitz AlO.streitz Al O
+pair_coeff   	* * eam/alloy AlO.eam.alloy Al O
+Reading potential file AlO.eam.alloy with DATE: 2015-02-19
+
+neighbor	1.0 bin
+neigh_modify	every 10 delay 0 check yes
+timestep        0.0004
+
+thermo_style	custom step temp etotal pe evdwl ecoul elong                 c_q1 c_q2 v_qsum press spcpu
+thermo_modify  	norm yes
+thermo   	10
+
+velocity  	all create 300.0 42128
+fix     	1 all qeq/slater 1 12.0 1.0e-6 100 coul/streitz
+fix     	2 all nve
+
+run    		100
+Neighbor list info ...
+  3 neighbor list requests
+  update every 10 steps, delay 0 steps, check yes
+  master list distance cutoff = 13
+Memory usage per processor = 13.4993 Mbytes
+Step Temp TotEng PotEng E_vdwl E_coul E_long q1 q2 qsum Press S/CPU 
+       0          300   -6.3403863   -6.3791464   -2.7952901   -3.5838563            0    2.8665317   -1.9110211 4.5474735e-13   -25874.956            0 
+      10    272.66671   -6.3403993    -6.375628   -2.7902909   -3.5853371            0    2.8636914   -1.9091276 -1.3642421e-12   -21564.555    2.5368258 
+      20    220.54623   -6.3402616   -6.3687562   -2.7790072    -3.589749            0     2.863852   -1.9092346 -1.3642421e-12   -16449.483    2.7928265 
+      30    180.22123   -6.3401053     -6.36339    -2.768798   -3.5945919            0    2.8639472   -1.9092981 1.3642421e-12   -12688.521      2.77078 
+      40    163.64074   -6.3399908   -6.3611332   -2.7648763   -3.5962569            0    2.8623043   -1.9082029 -9.094947e-13   -12334.216    2.7848078 
+      50    153.73807   -6.3399173   -6.3597803   -2.7667004   -3.5930799            0    2.8578231   -1.9052154 4.5474735e-13   -13908.735    2.7815539 
+      60    139.12639   -6.3398818    -6.357857   -2.7702921   -3.5875649            0    2.8524119    -1.901608            0   -14717.582    3.2282139 
+      70    134.93296   -6.3398533   -6.3572867   -2.7724725   -3.5848142            0     2.849924   -1.8999493 -4.5474735e-13   -12982.152    3.2626153 
+      80     160.3429   -6.3398152   -6.3605315   -2.7722306   -3.5883009            0    2.8528608   -1.9019072 -4.5474735e-13   -8388.9691    3.2231707 
+      90    205.15418   -6.3397713   -6.3662773   -2.7693832    -3.596894            0    2.8599384   -1.9066256 -1.3642421e-12   -1208.0315    3.2301545 
+     100    231.50843    -6.339741    -6.369652   -2.7640167   -3.6056353            0    2.8675276   -1.9116851            0    7331.4547    3.2611713 
+Loop time of 33.7451 on 4 procs for 100 steps with 2160 atoms
+
+Pair  time (%) = 18.3646 (54.4215)
+Neigh time (%) = 0 (0)
+Comm  time (%) = 0.0638899 (0.189331)
+Outpt time (%) = 0.00117451 (0.00348053)
+Other time (%) = 15.3154 (45.3856)
+
+Nlocal:    540 ave 540 max 540 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:    8994 ave 8994 max 8994 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:    294732 ave 294732 max 294732 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  589464 ave 589464 max 589464 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 2357856
+Ave neighs/atom = 1091.6
+Neighbor list builds = 0
+Dangerous builds = 0
-- 
GitLab


From ce3595660fe56c4672786e99c9a2a4b7dfa12b64 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 19 Feb 2015 23:58:54 +0000
Subject: [PATCH 261/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13139
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 examples/streitz/AlO.eam.alloy | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/examples/streitz/AlO.eam.alloy b/examples/streitz/AlO.eam.alloy
index 73742f30a9..2d309bcc1b 100644
--- a/examples/streitz/AlO.eam.alloy
+++ b/examples/streitz/AlO.eam.alloy
@@ -1,5 +1,5 @@
 DATE: 2015-02-19 CONTRIBUTOR: Ray Shan, tnshan@sandia.gov CITATION: Streitz and Mintmire, Phys Rev B, 50, 11996-12003 (1994)
-Streitz and Mintmire FS EAM potential for Al-O 
+Streitz and Mintmire FS EAM potential for Al-O, with additions by Zhou (2004)
 Formatted for LAMMPS 
 2 Al O  
  1000 2.6303460068654511E-01 1000 8.4231106106106100E-03 8.4146874999999994E+00 
-- 
GitLab


From 36c6120f3db5f9337babd878096d22843680135a Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 19 Feb 2015 23:59:09 +0000
Subject: [PATCH 262/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13140
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 potentials/AlO.eam.alloy | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/potentials/AlO.eam.alloy b/potentials/AlO.eam.alloy
index 73742f30a9..2d309bcc1b 100644
--- a/potentials/AlO.eam.alloy
+++ b/potentials/AlO.eam.alloy
@@ -1,5 +1,5 @@
 DATE: 2015-02-19 CONTRIBUTOR: Ray Shan, tnshan@sandia.gov CITATION: Streitz and Mintmire, Phys Rev B, 50, 11996-12003 (1994)
-Streitz and Mintmire FS EAM potential for Al-O 
+Streitz and Mintmire FS EAM potential for Al-O, with additions by Zhou (2004)
 Formatted for LAMMPS 
 2 Al O  
  1000 2.6303460068654511E-01 1000 8.4231106106106100E-03 8.4146874999999994E+00 
-- 
GitLab


From 725664070006593b77a48fa14b624ae14155782f Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 19 Feb 2015 23:59:36 +0000
Subject: [PATCH 263/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13141
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_intro.html | 2 +-
 doc/Section_intro.txt  | 2 +-
 doc/pair_coul.html     | 4 ++--
 doc/pair_coul.txt      | 4 ++--
 4 files changed, 6 insertions(+), 6 deletions(-)

diff --git a/doc/Section_intro.html b/doc/Section_intro.html
index 4d840b5c4b..9b8d624556 100644
--- a/doc/Section_intro.html
+++ b/doc/Section_intro.html
@@ -144,7 +144,7 @@ commands)
 </P>
 <UL><LI>  pairwise potentials: Lennard-Jones, Buckingham, Morse, Born-Mayer-Huggins,     Yukawa, soft, class 2 (COMPASS), hydrogen bond, tabulated
 <LI>  charged pairwise potentials: Coulombic, point-dipole
-<LI>  manybody potentials: EAM, Finnis/Sinclair EAM, modified EAM (MEAM),     embedded ion method (EIM), EDIP, ADP, Stillinger-Weber, Tersoff,     REBO, AIREBO, ReaxFF, COMB, SNAP
+<LI>  manybody potentials: EAM, Finnis/Sinclair EAM, modified EAM (MEAM),     embedded ion method (EIM), EDIP, ADP, Stillinger-Weber, Tersoff,     REBO, AIREBO, ReaxFF, COMB, SNAP, Streitz-Mintmire
 <LI>  charge equilibration (QEq via dynamic, point, shielded, Slater methods)
 <LI>  electron force field (eFF, AWPMD)
 <LI>  coarse-grained potentials: DPD, GayBerne, REsquared, colloidal, DLVO
diff --git a/doc/Section_intro.txt b/doc/Section_intro.txt
index ad71aeedbf..b2ced6bed6 100644
--- a/doc/Section_intro.txt
+++ b/doc/Section_intro.txt
@@ -141,7 +141,7 @@ commands)
   charged pairwise potentials: Coulombic, point-dipole
   manybody potentials: EAM, Finnis/Sinclair EAM, modified EAM (MEAM), \
     embedded ion method (EIM), EDIP, ADP, Stillinger-Weber, Tersoff, \
-    REBO, AIREBO, ReaxFF, COMB, SNAP
+    REBO, AIREBO, ReaxFF, COMB, SNAP, Streitz-Mintmire
   charge equilibration (QEq via dynamic, point, shielded, Slater methods)
   electron force field (eFF, AWPMD)
   coarse-grained potentials: DPD, GayBerne, REsquared, colloidal, DLVO
diff --git a/doc/pair_coul.html b/doc/pair_coul.html
index 6430296ad4..80fa983fec 100644
--- a/doc/pair_coul.html
+++ b/doc/pair_coul.html
@@ -346,7 +346,7 @@ Phys, 110, 8254 (1999).
 </P>
 <A NAME = "Streitz"></A>
 
-<P><B>(Streitz)</B> F. H. Streitz, J. W. Minimire, Phys Rev B 50, 
-11996-12003 (1994).
+<P><B>(Streitz)</B> F. H. Streitz, J. W. Mintmire, Phys Rev B, 50, 11996-12003
+(1994).
 </P>
 </HTML>
diff --git a/doc/pair_coul.txt b/doc/pair_coul.txt
index 1aa874eac1..f9372b52a2 100644
--- a/doc/pair_coul.txt
+++ b/doc/pair_coul.txt
@@ -317,5 +317,5 @@ Phys, 110, 8254 (1999).
 234104 (2006).
 
 :link(Streitz)
-[(Streitz)] F. H. Streitz, J. W. Minimire, Phys Rev B 50, 
-11996-12003 (1994).
+[(Streitz)] F. H. Streitz, J. W. Mintmire, Phys Rev B, 50, 11996-12003
+(1994).
-- 
GitLab


From 118934d9cff97ff7146c31e4366cea3962a11cb4 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 20 Feb 2015 00:08:33 +0000
Subject: [PATCH 264/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13142
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index aeae7582d8..30c721c254 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "16 Feb 2015"
+#define LAMMPS_VERSION "19 Feb 2015"
-- 
GitLab


From 9db7e6449fd667d3c70a04d6f0d068b88313d0e0 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 20 Feb 2015 00:08:36 +0000
Subject: [PATCH 265/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13143
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index 0a039536a0..6f1f4b2330 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="16 Feb 2015 version">
+<META NAME="docnumber" CONTENT="19 Feb 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>16 Feb 2015 version 
+<CENTER><H4>19 Feb 2015 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index 5d91d09294..beb39d4cd8 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="16 Feb 2015 version">
+<META NAME="docnumber" CONTENT="19 Feb 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-16 Feb 2015 version :c,h4
+19 Feb 2015 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From 7e06417ffeabae28be9c3a7acf73ddb882c020b5 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 20 Feb 2015 00:12:13 +0000
Subject: [PATCH 266/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13145
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/pair_coul.html | 7 +++++++
 doc/pair_coul.txt  | 7 +++++++
 2 files changed, 14 insertions(+)

diff --git a/doc/pair_coul.html b/doc/pair_coul.html
index 80fa983fec..4edb0835ba 100644
--- a/doc/pair_coul.html
+++ b/doc/pair_coul.html
@@ -204,6 +204,13 @@ the coul/streitz pair style itself.
 uses the Streitz-Mintmire potential.  The potentials directory has the
 AlO.eam.alloy and AlO.streitz potential files used by the example.
 </P>
+<P>Note that the Streiz-Mintmire potential is generally used for oxides,
+but there is no conceptual problem with extending it to nitrides and
+carbides (such as SiC, TiN).  Pair coul/strietz used by itself or with
+any other pair style such as EAM, MEAM, Tersoff, or LJ in
+hybrid/overlay mode.  To do this, you would need to provide a
+Streitz-Mintmire parameterizaion for the material being modeled.
+</P>
 <HR>
 
 <P>Styles <I>coul/long</I> and <I>coul/msm</I> compute the same Coulombic
diff --git a/doc/pair_coul.txt b/doc/pair_coul.txt
index f9372b52a2..bdae57bbae 100644
--- a/doc/pair_coul.txt
+++ b/doc/pair_coul.txt
@@ -178,6 +178,13 @@ See the examples/strietz directory for an example input script that
 uses the Streitz-Mintmire potential.  The potentials directory has the
 AlO.eam.alloy and AlO.streitz potential files used by the example.
 
+Note that the Streiz-Mintmire potential is generally used for oxides,
+but there is no conceptual problem with extending it to nitrides and
+carbides (such as SiC, TiN).  Pair coul/strietz used by itself or with
+any other pair style such as EAM, MEAM, Tersoff, or LJ in
+hybrid/overlay mode.  To do this, you would need to provide a
+Streitz-Mintmire parameterizaion for the material being modeled.
+
 :line
 
 Styles {coul/long} and {coul/msm} compute the same Coulombic
-- 
GitLab


From da43baf1ffbf5f1d840e784103cf30faf2496742 Mon Sep 17 00:00:00 2001
From: stamoor <stamoor@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 23 Feb 2015 23:45:29 +0000
Subject: [PATCH 267/479] Fixing a few bugs in Kokkos

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13146 f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
 src/KOKKOS/pair_coul_dsf_kokkos.cpp  | 6 ++++--
 src/KOKKOS/pair_coul_wolf_kokkos.cpp | 6 ++++--
 src/KSPACE/pair_lj_cut_coul_long.h   | 2 +-
 src/pair_coul_cut.h                  | 2 +-
 src/pair_lj_cut_coul_cut.h           | 2 +-
 5 files changed, 11 insertions(+), 7 deletions(-)

diff --git a/src/KOKKOS/pair_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_coul_dsf_kokkos.cpp
index 61df21c94a..f88efd0d8e 100755
--- a/src/KOKKOS/pair_coul_dsf_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_dsf_kokkos.cpp
@@ -254,8 +254,10 @@ void PairCoulDSFKokkos<DeviceType>::operator()(TagPairCoulDSFKernelA<NEIGHFLAG,N
 
   if (eflag) {
     const F_FLOAT e_self = -(e_shift/2.0 + alpha/MY_PIS) * qtmp*qtmp*qqrd2e;
-    ev.ecoul += e_self;
-    v_eatom[i] += e_self;
+    if (eflag_global)
+      ev.ecoul += e_self;
+    if (eflag_atom)
+      v_eatom[i] += e_self;
   }
 
   //const AtomNeighborsConst d_neighbors_i = k_list.get_neighbors_const(i);
diff --git a/src/KOKKOS/pair_coul_wolf_kokkos.cpp b/src/KOKKOS/pair_coul_wolf_kokkos.cpp
index 39bb685a25..6b951a1548 100755
--- a/src/KOKKOS/pair_coul_wolf_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_wolf_kokkos.cpp
@@ -256,8 +256,10 @@ void PairCoulWolfKokkos<DeviceType>::operator()(TagPairCoulWolfKernelA<NEIGHFLAG
   if (eflag) {
     const F_FLOAT qisq = qtmp*qtmp;
     const F_FLOAT e_self = -(e_shift/2.0 + alf/MY_PIS) * qisq*qqrd2e;
-    ev.ecoul += e_self;
-    v_eatom[i] += e_self;
+    if (eflag_global)
+      ev.ecoul += e_self;
+    if (eflag_atom)
+      v_eatom[i] += e_self;
   }
 
   //const AtomNeighborsConst d_neighbors_i = k_list.get_neighbors_const(i);
diff --git a/src/KSPACE/pair_lj_cut_coul_long.h b/src/KSPACE/pair_lj_cut_coul_long.h
index 8a9657be78..886542d075 100644
--- a/src/KSPACE/pair_lj_cut_coul_long.h
+++ b/src/KSPACE/pair_lj_cut_coul_long.h
@@ -58,7 +58,7 @@ class PairLJCutCoulLong : public Pair {
   double qdist;             // TIP4P distance from O site to negative charge
   double g_ewald;
 
-  void allocate();
+  virtual void allocate();
 };
 
 }
diff --git a/src/pair_coul_cut.h b/src/pair_coul_cut.h
index 13b6612a84..5fed8344e2 100644
--- a/src/pair_coul_cut.h
+++ b/src/pair_coul_cut.h
@@ -44,7 +44,7 @@ class PairCoulCut : public Pair {
   double cut_global;
   double **cut,**scale;
 
-  void allocate();
+  virtual void allocate();
 };
 
 }
diff --git a/src/pair_lj_cut_coul_cut.h b/src/pair_lj_cut_coul_cut.h
index eb37b954e8..dcf556cde7 100644
--- a/src/pair_lj_cut_coul_cut.h
+++ b/src/pair_lj_cut_coul_cut.h
@@ -49,7 +49,7 @@ class PairLJCutCoulCut : public Pair {
   double **epsilon,**sigma;
   double **lj1,**lj2,**lj3,**lj4,**offset;
 
-  void allocate();
+  virtual void allocate();
 };
 
 }
-- 
GitLab


From 71a2a7de637a306443673960915093b04875026e Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 24 Feb 2015 16:06:50 +0000
Subject: [PATCH 268/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13147
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/Make.py             |  2 +-
 src/RIGID/fix_shake.cpp | 35 ++++++++++++++++++++++-------------
 src/RIGID/fix_shake.h   | 31 ++++++++++++++++---------------
 src/fix_respa.cpp       |  3 +--
 src/fix_respa.h         |  3 ++-
 5 files changed, 42 insertions(+), 32 deletions(-)

diff --git a/src/Make.py b/src/Make.py
index 2c8e479ac8..29bcd930c2 100755
--- a/src/Make.py
+++ b/src/Make.py
@@ -590,7 +590,7 @@ Syntax: Make.py switch args ...
   switch for actions:
     -a lib-all, lib-dir, clean, file, exe or machine
     list one or more actions, in any order
-    machine is a Makefile.machine suffix, must be last if used
+    machine is a Makefile.machine suffix
   one-letter switches:
     -d (dir), -j (jmake), -m (makefile), -o (output),
     -p (packages), -r (redo), -s (settings), -v (verbose)
diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp
index a03b394eea..0dd6c85d5f 100644
--- a/src/RIGID/fix_shake.cpp
+++ b/src/RIGID/fix_shake.cpp
@@ -202,6 +202,10 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) :
     a_min_all = new double[na];
   }
 
+  // SHAKE vs RATTLE
+
+  rattle = 0;
+
   // identify all SHAKE clusters
 
   find_clusters();
@@ -428,12 +432,13 @@ void FixShake::setup(int vflag)
   // half timestep constraint on pre-step, full timestep thereafter
 
   if (strstr(update->integrate_style,"verlet")) {
-    dtv = update->dt;
-    dtfsq = 0.5 * update->dt * update->dt * force->ftm2v;
-    post_force(vflag);
-    dtfsq = update->dt * update->dt * force->ftm2v;
+    dtv     = update->dt;
+    dtfsq   = 0.5 * update->dt * update->dt * force->ftm2v;
+    FixShake::post_force(vflag);
+    if (!rattle) dtfsq = update->dt * update->dt * force->ftm2v;
+
   } else {
-    dtv = step_respa[0];
+    dtv = step_respa[0]; 
     dtf_innerhalf = 0.5 * step_respa[0] * force->ftm2v;
     dtf_inner = dtf_innerhalf;
 
@@ -441,11 +446,10 @@ void FixShake::setup(int vflag)
 
     for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
       ((Respa *) update->integrate)->copy_flevel_f(ilevel);
-      post_force_respa(vflag,ilevel,loop_respa[ilevel]-1);
+      FixShake::post_force_respa(vflag,ilevel,loop_respa[ilevel]-1);
       ((Respa *) update->integrate)->copy_f_flevel(ilevel);
     }
-
-    dtf_inner = step_respa[0] * force->ftm2v;
+    if (!rattle) dtf_inner = step_respa[0] * force->ftm2v;
   }
 }
 
@@ -652,8 +656,11 @@ void FixShake::find_clusters()
   tagint tagprev;
   double massone;
   tagint *buf;
-
-  if (me == 0 && screen) fprintf(screen,"Finding SHAKE clusters ...\n");
+  
+  if (me == 0 && screen) {
+    if (!rattle) fprintf(screen,"Finding SHAKE clusters ...\n");
+    else fprintf(screen,"Finding RATTLE clusters ...\n");
+  }
 
   atommols = atom->avec->onemols;
 
@@ -1625,7 +1632,7 @@ void FixShake::shake3(int m)
 
 void FixShake::shake4(int m)
 {
-  int nlist,list[4];
+ int nlist,list[4];
   double v[6];
   double invmass0,invmass1,invmass2,invmass3;
 
@@ -2636,11 +2643,13 @@ void FixShake::reset_dt()
 {
   if (strstr(update->integrate_style,"verlet")) {
     dtv = update->dt;
-    dtfsq = update->dt * update->dt * force->ftm2v;
+    if (rattle) dtfsq   = 0.5 * update->dt * update->dt * force->ftm2v;
+    else dtfsq = update->dt * update->dt * force->ftm2v;
   } else {
     dtv = step_respa[0];
     dtf_innerhalf = 0.5 * step_respa[0] * force->ftm2v;
-    dtf_inner = step_respa[0] * force->ftm2v;
+    if (rattle) dtf_inner = dtf_innerhalf;
+    else dtf_inner = step_respa[0] * force->ftm2v;
   }
 }
 
diff --git a/src/RIGID/fix_shake.h b/src/RIGID/fix_shake.h
index 8ba856aa20..74e09d12d8 100644
--- a/src/RIGID/fix_shake.h
+++ b/src/RIGID/fix_shake.h
@@ -27,32 +27,33 @@ namespace LAMMPS_NS {
 class FixShake : public Fix {
  public:
   FixShake(class LAMMPS *, int, char **);
-  ~FixShake();
-  int setmask();
-  void init();
+  virtual ~FixShake();
+  virtual int setmask();
+  virtual void init();
   void setup(int);
   void pre_neighbor();
-  void post_force(int);
-  void post_force_respa(int, int, int);
+  virtual void post_force(int);
+  virtual void post_force_respa(int, int, int);
 
-  double memory_usage();
-  void grow_arrays(int);
-  void copy_arrays(int, int, int);
+  virtual double memory_usage();
+  virtual void grow_arrays(int);
+  virtual void copy_arrays(int, int, int);
   void set_arrays(int);
-  void update_arrays(int, int);
+  virtual void update_arrays(int, int);
   void set_molecule(int, tagint, int, double *, double *, double *);
 
-  int pack_exchange(int, double *);
-  int unpack_exchange(int, double *);
-  int pack_forward_comm(int, int *, double *, int, int *);
-  void unpack_forward_comm(int, int, double *);
+  virtual int pack_exchange(int, double *);
+  virtual int unpack_exchange(int, double *);
+  virtual int pack_forward_comm(int, int *, double *, int, int *);
+  virtual void unpack_forward_comm(int, int, double *);
 
   int dof(int);
-  void reset_dt();
+  virtual void reset_dt();
   void *extract(const char *, int &);
 
- private:
+ protected:
   int me,nprocs;
+  int rattle;                            // 0 = SHAKE, 1 = RATTLE
   double tolerance;                      // SHAKE tolerance
   int max_iter;                          // max # of SHAKE iterations
   int output_every;                      // SHAKE stat output every so often
diff --git a/src/fix_respa.cpp b/src/fix_respa.cpp
index d346712b9d..03c227fd9c 100644
--- a/src/fix_respa.cpp
+++ b/src/fix_respa.cpp
@@ -14,9 +14,8 @@
 #include "stdlib.h"
 #include "fix_respa.h"
 #include "atom.h"
-#include "memory.h"
-#include "error.h"
 #include "force.h"
+#include "memory.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/fix_respa.h b/src/fix_respa.h
index f01d9339a9..d65587cdc9 100644
--- a/src/fix_respa.h
+++ b/src/fix_respa.h
@@ -27,7 +27,7 @@ namespace LAMMPS_NS {
 class FixRespa : public Fix {
   friend class Respa;
   friend class FixShake;
-  friend class FixShake2;
+  friend class FixRattle;
 
  public:
   FixRespa(class LAMMPS *, int, char **);
@@ -50,6 +50,7 @@ class FixRespa : public Fix {
 
 #endif
 #endif
+
 /* ERROR/WARNING messages:
 
 */
-- 
GitLab


From 2b043c62036631ce772ae175320f29ceba79ad89 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 24 Feb 2015 16:26:32 +0000
Subject: [PATCH 269/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13148
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_commands.html |  6 +--
 doc/Section_commands.txt  |  1 +
 doc/pair_quip.html        | 98 +++++++++++++++++++++++++++++++++++++++
 doc/pair_quip.txt         | 92 ++++++++++++++++++++++++++++++++++++
 4 files changed, 194 insertions(+), 3 deletions(-)
 create mode 100644 doc/pair_quip.html
 create mode 100644 doc/pair_quip.txt

diff --git a/doc/Section_commands.html b/doc/Section_commands.html
index 914c51e0f6..c54f1e8e49 100644
--- a/doc/Section_commands.html
+++ b/doc/Section_commands.html
@@ -514,9 +514,9 @@ package</A>.
 <TR ALIGN="center"><TD ><A HREF = "pair_list.html">list</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long/soft (o)</A></TD><TD ><A HREF = "pair_lj_soft.html">lj/cut/coul/cut/soft (o)</A></TD><TD ><A HREF = "pair_lj_soft.html">lj/cut/coul/long/soft (o)</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "pair_dipole.html">lj/cut/dipole/sf (go)</A></TD><TD ><A HREF = "pair_lj_soft.html">lj/cut/soft (o)</A></TD><TD ><A HREF = "pair_lj_soft.html">lj/cut/tip4p/long/soft (o)</A></TD><TD ><A HREF = "pair_sdk.html">lj/sdk (go)</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "pair_sdk.html">lj/sdk/coul/long (go)</A></TD><TD ><A HREF = "pair_sdk.html">lj/sdk/coul/msm (o)</A></TD><TD ><A HREF = "pair_lj_sf.html">lj/sf (o)</A></TD><TD ><A HREF = "pair_meam_spline.html">meam/spline</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_meam_sw_spline.html">meam/sw/spline</A></TD><TD ><A HREF = "pair_reax_c.html">reax/c</A></TD><TD ><A HREF = "pair_sph_heatconduction.html">sph/heatconduction</A></TD><TD ><A HREF = "pair_sph_idealgas.html">sph/idealgas</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_sph_lj.html">sph/lj</A></TD><TD ><A HREF = "pair_sph_rhosum.html">sph/rhosum</A></TD><TD ><A HREF = "pair_sph_taitwater.html">sph/taitwater</A></TD><TD ><A HREF = "pair_sph_taitwater_morris.html">sph/taitwater/morris</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_srp.html">srp</A></TD><TD ><A HREF = "pair_tersoff.html">tersoff/table (o)</A></TD><TD ><A HREF = "pair_lj_soft.html">tip4p/long/soft (o)</A> 
+<TR ALIGN="center"><TD ><A HREF = "pair_meam_sw_spline.html">meam/sw/spline</A></TD><TD ><A HREF = "pair_quip.html">quip</A></TD><TD ><A HREF = "pair_reax_c.html">reax/c</A></TD><TD ><A HREF = "pair_sph_heatconduction.html">sph/heatconduction</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_sph_idealgas.html">sph/idealgas</A></TD><TD ><A HREF = "pair_sph_lj.html">sph/lj</A></TD><TD ><A HREF = "pair_sph_rhosum.html">sph/rhosum</A></TD><TD ><A HREF = "pair_sph_taitwater.html">sph/taitwater</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_sph_taitwater_morris.html">sph/taitwater/morris</A></TD><TD ><A HREF = "pair_srp.html">srp</A></TD><TD ><A HREF = "pair_tersoff.html">tersoff/table (o)</A></TD><TD ><A HREF = "pair_lj_soft.html">tip4p/long/soft (o)</A> 
 </TD></TR></TABLE></DIV>
 
 <HR>
diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt
index d5d402fbd7..3138cf9789 100644
--- a/doc/Section_commands.txt
+++ b/doc/Section_commands.txt
@@ -850,6 +850,7 @@ package"_Section_start.html#start_3.
 "lj/sf (o)"_pair_lj_sf.html,
 "meam/spline"_pair_meam_spline.html,
 "meam/sw/spline"_pair_meam_sw_spline.html,
+"quip"_pair_quip.html,
 "reax/c"_pair_reax_c.html,
 "sph/heatconduction"_pair_sph_heatconduction.html,
 "sph/idealgas"_pair_sph_idealgas.html,
diff --git a/doc/pair_quip.html b/doc/pair_quip.html
new file mode 100644
index 0000000000..14a85744fd
--- /dev/null
+++ b/doc/pair_quip.html
@@ -0,0 +1,98 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
+
+
+
+
+
+
+<HR>
+
+<H3>pair_style quip command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style quip 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style      quip
+pair_coeff      * * gap_example.xml "Potential xml_label=GAP_2014_5_8_60_17_10_38_466" 14
+pair_coeff      * * sw_example.xml "IP SW" 14 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Style <I>quip</I> provides an interface for calling potential routines from
+the QUIP package. QUIP is built separately, and then linked to
+LAMMPS. The most recent version of the QUIP package can be downloaded
+from GitHub:
+<A HREF = "https://github.com/libAtoms/QUIP">https://github.com/libAtoms/QUIP</A>. The
+interface is chiefly intended to be used to run Gaussian Approximation
+Potentials (GAP), which are described in the following publications:
+<A HREF = "#Bartok_2010">(Bartok et al)</A> and <A HREF = "#Bartok_PhD">(PhD thesis of
+Bartok)</A>.
+</P>
+<P>Only a single pair_coeff command is used with the <I>quip</I> style that
+specifies a QUIP potential file containing the parameters of the
+potential for all needed elements in XML format. This is followed by a
+QUIP initialization string. Finally, the QUIP elements are mapped to
+LAMMPS atom types by specifying N atomic numbers, where N is the
+number of LAMMPS atom types:
+</P>
+<UL><LI>QUIP filename
+<LI>QUIP initialization string
+<LI>N atomic numbers = mapping of QUIP elements to atom types 
+</UL>
+<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
+to specify the path for the potential file.
+</P>
+<P>A QUIP potential is fully specified by the filename which contains the
+parameters of the potential in XML format, the initialisation string,
+and the map of atomic numbers.
+</P>
+<P>GAP potentials can be obtained from the Data repository section of
+<A HREF = "http://www.libatoms.org">http://www.libatoms.org</A>, where the
+appropriate initialisation strings are also advised. The list of
+atomic numbers must be matched to the LAMMPS atom types specified in
+the LAMMPS data file or elsewhere.
+</P>
+<P>Two examples input scripts are provided in the examples/USER/quip
+directory.
+</P>
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+mix, shift, table, and tail options.
+</P>
+<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
+files</A>, since it is stored in potential files.  Thus, you
+need to re-specify the pair_style and pair_coeff commands in an input
+script that reads a restart file.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>QUIP potentials are parametrised in electron-volts and angstroms and
+therefore should be used with LAMMPS metal <A HREF = "units.html">units</A>.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<HR>
+
+<A NAME = "Bartok_2010"></A>
+
+<P><B>(Bartok_2010)</B> AP Bartok, MC Payne, R Kondor, and G Csanyi, Physical
+Review Letters 104, 136403 (2010).
+</P>
+<A NAME = "Bartok_PhD"></A>
+
+<P><B>(Bartok_PhD)</B> A Bartok-Partay, PhD Thesis, University of Cambridge,
+(2010).
+</P>
+</HTML>
diff --git a/doc/pair_quip.txt b/doc/pair_quip.txt
new file mode 100644
index 0000000000..750189b1af
--- /dev/null
+++ b/doc/pair_quip.txt
@@ -0,0 +1,92 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+pair_style quip command :h3
+
+[Syntax:]
+
+pair_style quip :pre
+
+[Examples:]
+
+pair_style      quip
+pair_coeff      * * gap_example.xml "Potential xml_label=GAP_2014_5_8_60_17_10_38_466" 14
+pair_coeff      * * sw_example.xml "IP SW" 14 :pre
+
+[Description:]
+
+Style {quip} provides an interface for calling potential routines from
+the QUIP package. QUIP is built separately, and then linked to
+LAMMPS. The most recent version of the QUIP package can be downloaded
+from GitHub:
+"https://github.com/libAtoms/QUIP"_https://github.com/libAtoms/QUIP. The
+interface is chiefly intended to be used to run Gaussian Approximation
+Potentials (GAP), which are described in the following publications:
+"(Bartok et al)"_#Bartok_2010 and "(PhD thesis of
+Bartok)"_#Bartok_PhD.
+
+Only a single pair_coeff command is used with the {quip} style that
+specifies a QUIP potential file containing the parameters of the
+potential for all needed elements in XML format. This is followed by a
+QUIP initialization string. Finally, the QUIP elements are mapped to
+LAMMPS atom types by specifying N atomic numbers, where N is the
+number of LAMMPS atom types:
+
+QUIP filename
+QUIP initialization string
+N atomic numbers = mapping of QUIP elements to atom types :ul
+
+See the "pair_coeff"_pair_coeff.html doc page for alternate ways
+to specify the path for the potential file.
+
+A QUIP potential is fully specified by the filename which contains the
+parameters of the potential in XML format, the initialisation string,
+and the map of atomic numbers.
+
+GAP potentials can be obtained from the Data repository section of
+"http://www.libatoms.org"_http://www.libatoms.org, where the
+appropriate initialisation strings are also advised. The list of
+atomic numbers must be matched to the LAMMPS atom types specified in
+the LAMMPS data file or elsewhere.
+
+Two examples input scripts are provided in the examples/USER/quip
+directory.
+
+[Mixing, shift, table, tail correction, restart, rRESPA info]:
+
+This pair style does not support the "pair_modify"_pair_modify.html
+mix, shift, table, and tail options.
+
+This pair style does not write its information to "binary restart
+files"_restart.html, since it is stored in potential files.  Thus, you
+need to re-specify the pair_style and pair_coeff commands in an input
+script that reads a restart file.
+
+This pair style can only be used via the {pair} keyword of the
+"run_style respa"_run_style.html command.  It does not support the
+{inner}, {middle}, {outer} keywords.
+
+[Restrictions:]
+
+QUIP potentials are parametrised in electron-volts and angstroms and
+therefore should be used with LAMMPS metal "units"_units.html.
+
+[Related commands:]
+
+"pair_coeff"_pair_coeff.html
+
+:line
+
+:link(Bartok_2010) 
+
+[(Bartok_2010)] AP Bartok, MC Payne, R Kondor, and G Csanyi, Physical
+Review Letters 104, 136403 (2010).
+
+:link(Bartok_PhD) 
+[(Bartok_PhD)] A Bartok-Partay, PhD Thesis, University of Cambridge,
+(2010).
-- 
GitLab


From 471fa5e969a6552e6c0a8a1888cd1b41c36fe597 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 24 Feb 2015 16:27:43 +0000
Subject: [PATCH 270/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13149
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/pair_quip.html | 6 +++++-
 doc/pair_quip.txt  | 6 +++++-
 2 files changed, 10 insertions(+), 2 deletions(-)

diff --git a/doc/pair_quip.html b/doc/pair_quip.html
index 14a85744fd..93096fca19 100644
--- a/doc/pair_quip.html
+++ b/doc/pair_quip.html
@@ -76,7 +76,11 @@ script that reads a restart file.
 </P>
 <P><B>Restrictions:</B>
 </P>
-<P>QUIP potentials are parametrised in electron-volts and angstroms and
+<P>This pair style is part of the USER-QUIP package.  It is only enabled
+if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>QUIP potentials are parametrized in electron-volts and Angstroms and
 therefore should be used with LAMMPS metal <A HREF = "units.html">units</A>.
 </P>
 <P><B>Related commands:</B>
diff --git a/doc/pair_quip.txt b/doc/pair_quip.txt
index 750189b1af..1dadca1971 100644
--- a/doc/pair_quip.txt
+++ b/doc/pair_quip.txt
@@ -73,7 +73,11 @@ This pair style can only be used via the {pair} keyword of the
 
 [Restrictions:]
 
-QUIP potentials are parametrised in electron-volts and angstroms and
+This pair style is part of the USER-QUIP package.  It is only enabled
+if LAMMPS was built with that package.  See the "Making
+LAMMPS"_Section_start.html#start_3 section for more info.
+
+QUIP potentials are parametrized in electron-volts and Angstroms and
 therefore should be used with LAMMPS metal "units"_units.html.
 
 [Related commands:]
-- 
GitLab


From cb912c19546c7aeffa5f6a337d2354cded167c96 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 24 Feb 2015 16:28:56 +0000
Subject: [PATCH 271/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13150
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 examples/USER/quip/data_gap               |    78 +
 examples/USER/quip/data_sw                |    22 +
 examples/USER/quip/gap_example.xml        |   707 +
 examples/USER/quip/gap_example_sparse.dat | 25500 ++++++++++++++++++++
 examples/USER/quip/in.gap                 |    23 +
 examples/USER/quip/in.sw                  |    23 +
 examples/USER/quip/sw_example.xml         |    46 +
 7 files changed, 26399 insertions(+)
 create mode 100644 examples/USER/quip/data_gap
 create mode 100644 examples/USER/quip/data_sw
 create mode 100644 examples/USER/quip/gap_example.xml
 create mode 100644 examples/USER/quip/gap_example_sparse.dat
 create mode 100644 examples/USER/quip/in.gap
 create mode 100644 examples/USER/quip/in.sw
 create mode 100644 examples/USER/quip/sw_example.xml

diff --git a/examples/USER/quip/data_gap b/examples/USER/quip/data_gap
new file mode 100644
index 0000000000..d1a849ba57
--- /dev/null
+++ b/examples/USER/quip/data_gap
@@ -0,0 +1,78 @@
+Position data for Silicon system
+
+	64 	atoms
+	1 	atom types
+  0.00 	10.968476161 	xlo xhi
+  0.00	10.968476161 	ylo yhi
+  0.00 	10.968476161 	zlo zhi
+
+Masses
+
+1 28.0000
+
+ Atoms
+
+1	1       4.1342    7.7779    2.6819
+2	1       3.8227    4.8354    8.5466
+3	1       3.3367    5.6117    3.2337
+4	1       7.3383    4.1429    7.1334
+5	1       5.2910    3.1335    7.8493
+6	1       8.1878    7.7574    7.8028
+7	1       6.1818    0.4249   10.5615
+8	1       9.1403    2.7125    0.5025
+9	1       6.1226    5.5502    5.6825
+10	1       6.5245   10.6025    3.3104
+11	1       8.2568    5.6311    8.7584
+12	1       6.4173    8.2115    2.8958
+13	1       3.2696    9.4267    6.1683
+14	1       8.8185   10.6128    2.8109
+15	1       9.1383    7.7201    5.6200
+16	1       2.9562    9.4480    3.8264
+17	1       4.9564    4.1652    4.2213
+18	1       4.5523    2.4166    5.6766
+19	1       7.5887    6.6794    4.2710
+20	1       3.0825    0.6677    2.9952
+21	1       3.8820    7.8988    0.3445
+22	1       3.7083    4.3355    1.2749
+23	1       1.6428    8.4303   10.8359
+24	1      10.0218    1.5852    2.3550
+25	1       9.9128   10.3677   10.2253
+26	1       6.9276    5.7429   10.7359
+27	1       0.7388    8.7933    3.7372
+28	1       8.3962    1.1772    9.8375
+29	1       6.3129    0.8043    5.3560
+30	1       1.1391    5.3208    3.9628
+31	1       0.1480    7.9404    1.6436
+32	1       8.1491    2.2614    5.8950
+33	1       2.3851    1.7006    5.0877
+34	1       0.7199    3.3948    5.2624
+35	1       5.2010    0.8339    1.7756
+36	1       2.0562    3.2183    8.9577
+37	1       0.5238    7.0741    5.3607
+38	1       0.8347    7.3680    8.8659
+39	1       5.9322    8.3676    8.0954
+40	1       9.5288    1.6806    7.7323
+41	1       9.2224    9.1364    1.0783
+42	1       2.5214    0.9185    8.8916
+43	1       1.2933    1.1758    1.5612
+44	1      10.5698    5.3114    9.0911
+45	1      10.1242    8.9562    8.4044
+46	1       5.5419    3.1240    2.1335
+47	1       5.7385    9.0604   10.3366
+48	1       4.5726    6.6481    7.1382
+49	1       7.4725    4.1120    1.3191
+50	1       7.2648    7.8923    0.7153
+51	1       4.8518    0.9400    8.6860
+52	1       1.8862    3.1393    0.3805
+53	1       1.8559    0.1787    6.7949
+54	1       9.8477    9.8585    4.7997
+55	1       2.2623    7.4090    6.9539
+56	1      10.5601   10.6960    6.8908
+57	1       0.1288    3.5134    7.5873
+58	1       4.5534    5.7282   10.5966
+59	1      10.8612    4.3183    0.2217
+60	1      10.6960    5.6883    2.1032
+61	1       5.3321   10.3488    6.9890
+62	1       1.2772   10.7874   10.6074
+63	1       8.7088    4.9646    3.1069
+64	1       9.6083    3.0215    4.1879
diff --git a/examples/USER/quip/data_sw b/examples/USER/quip/data_sw
new file mode 100644
index 0000000000..f34369d2fc
--- /dev/null
+++ b/examples/USER/quip/data_sw
@@ -0,0 +1,22 @@
+Position data for Silicon SW test system
+
+	8 	atoms
+	1 	atom types
+  0.00 	5.431 	xlo xhi
+  0.00	5.431 	ylo yhi
+  0.00 	5.431 	zlo zhi
+
+Masses
+
+1 28.0000
+
+ Atoms
+
+1	1      0.00000000      0.00000000      0.00000000
+2	1      1.35775000      1.35775000      1.35775000
+3	1      2.71550000      2.71550000      0.00000000
+4	1      4.07325000      4.07325000      1.35775000
+5	1      2.71550000      0.00000000      2.71550000
+6	1      4.07325000      1.35775000      4.07325000
+7	1      0.00000000      2.71550000      2.71550000
+8	1      1.35775000      4.07325000      4.07325000
diff --git a/examples/USER/quip/gap_example.xml b/examples/USER/quip/gap_example.xml
new file mode 100644
index 0000000000..baf9e32bb7
--- /dev/null
+++ b/examples/USER/quip/gap_example.xml
@@ -0,0 +1,707 @@
+<GAP_2015_2_20_0_10_54_35_765>
+<Potential label="GAP_2015_2_20_0_10_54_35_765" init_args="Sum init_args_pot1={IP Glue} init_args_pot2={IP GAP label=GAP_2015_2_20_0_10_54_35_765}"/>
+<Glue_params n_types="2">
+  <per_type_data atomic_num="14" type="1">
+    <!-- Si -->
+    <density num_points="14" density_y1="-0.4144" density_yn="0.0">
+      <point a="0.821917808219178" rho="0.258391"/>
+      <point a="1.027397260273973" rho="0.173248"/>
+      <point a="1.232876712328767" rho="0.097399"/>
+      <point a="1.438356164383562" rho="0.050254"/>
+      <point a="1.643835616438357" rho="0.025066"/>
+      <point a="1.849315068493151" rho="0.012652"/>
+      <point a="2.054794520547945" rho="0.006107"/>
+      <point a="2.260273972602740" rho="0.003182"/>
+      <point a="2.465753424657535" rho="0.001524"/>
+      <point a="2.671232876712329" rho="0.000913"/>
+      <point a="2.876712328767124" rho="0.000383"/>
+      <point a="3.082191780821919" rho="0.000295"/>
+      <point a="3.287671232876713" rho="0.000080"/>
+      <point a="3.493150684931507" rho="0.000000"/>
+    </density>
+    <potential_density num_points="12">
+      <point rho="0.0000000000000" E="0.0"/>
+      <point rho="0.0572259106295" E="0.0"/>
+      <point rho="0.0633096739107" E="0.0"/>
+      <point rho="0.0689221129285" E="0.0"/>
+      <point rho="0.0741074612625" E="0.0"/>
+      <point rho="0.0789857895134" E="0.0"/>
+      <point rho="0.0835293161324" E="0.0"/>
+      <point rho="0.1529969346048" E="0.0"/>
+      <point rho="0.2168736082455" E="0.0"/>
+      <point rho="0.2697341539351" E="0.0"/>
+      <point rho="0.3158337343334" E="0.0"/>
+      <point rho="0.3570433660014" E="0.0"/>
+    </potential_density>
+  </per_type_data>
+  <per_type_data atomic_num="8" type="2">
+    <!-- O -->
+    <density num_points="13" density_y1="-12.096333" density_yn="0.0">
+      <point a="0.275229" rho="5.207325"/>
+      <point a="0.412844" rho="3.542692"/>
+      <point a="0.550458" rho="1.841125"/>
+      <point a="0.688073" rho="0.878272"/>
+      <point a="0.825688" rho="0.407461"/>
+      <point a="0.963302" rho="0.201061"/>
+      <point a="1.100917" rho="0.096121"/>
+      <point a="1.238532" rho="0.047733"/>
+      <point a="1.376146" rho="0.021994"/>
+      <point a="1.513761" rho="0.013445"/>
+      <point a="1.651376" rho="0.005751"/>
+      <point a="1.788990" rho="0.004175"/>
+      <point a="2.000000" rho="0.000000"/>
+    </density>
+    <potential_density num_points="6">
+      <point rho="0.000000000000" E="-162.5696"/>
+      <point rho="0.007455445248" E="-162.6855"/>
+      <point rho="0.017732566824" E="-162.2040"/>
+      <point rho="0.030441208637" E="-160.5319"/>
+      <point rho="0.056284772194" E="-156.7397"/>
+      <point rho="0.074786922252" E="-153.6122"/>
+    </potential_density>
+  </per_type_data>
+  <per_pair_data type1="1" type2="1">
+    <!-- Si -->
+    <potential_pair num_points="11" density_y1="0.0" density_yn="0.0">
+      <point r=" 1.2" E="       13.4896897268455"/>
+      <point r="1.33" E="       6.35102226195354"/>
+      <point r="1.46" E="       2.85261290997884"/>
+      <point r="1.59" E="       1.17069139864555"/>
+      <point r="1.72" E="      0.410915649591501"/>
+      <point r="1.85" E="       0.11009036654669"/>
+      <point r="1.98" E="     0.0180148277318245"/>
+      <point r="2.11" E="    0.00107543820001212"/>
+      <point r="2.24" E="    5.0184779157859e-06"/>
+      <point r="2.37" E="   8.33906077334409e-13"/>
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diff --git a/examples/USER/quip/gap_example_sparse.dat b/examples/USER/quip/gap_example_sparse.dat
new file mode 100644
index 0000000000..fd3bcad59a
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diff --git a/examples/USER/quip/in.gap b/examples/USER/quip/in.gap
new file mode 100644
index 0000000000..8e3c3d701b
--- /dev/null
+++ b/examples/USER/quip/in.gap
@@ -0,0 +1,23 @@
+# Test of GAP potential for Si system
+
+units		metal
+boundary	p p p
+
+atom_style	atomic
+
+read_data	data_gap
+
+pair_style	quip
+pair_coeff	* * gap_example.xml "Potential xml_label=GAP_2015_2_20_0_10_54_35_765" 14
+
+neighbor	0.3 bin
+neigh_modify	delay 10
+
+fix		1 all nve
+thermo		10
+timestep	0.001
+
+dump		1 all custom 10 dump.gap id fx fy fz
+dump_modify     1 format "%d %20.15g  %20.15g %20.15g"
+
+run		40
diff --git a/examples/USER/quip/in.sw b/examples/USER/quip/in.sw
new file mode 100644
index 0000000000..a3c1df704c
--- /dev/null
+++ b/examples/USER/quip/in.sw
@@ -0,0 +1,23 @@
+# Test of SW potential for Si system
+
+units		metal
+boundary	p p p
+
+atom_style	atomic
+
+read_data	data_sw
+
+pair_style	quip
+pair_coeff	* * sw_example.xml "IP SW" 14
+
+neighbor	0.3 bin
+neigh_modify	delay 10
+
+fix		1 all nve
+thermo		10
+timestep	0.001
+
+dump		1 all custom 10 dump.sw id fx fy fz
+dump_modify     1 format "%d %20.15g  %20.15g %20.15g"
+
+run		1
diff --git a/examples/USER/quip/sw_example.xml b/examples/USER/quip/sw_example.xml
new file mode 100644
index 0000000000..8a28a7cd7e
--- /dev/null
+++ b/examples/USER/quip/sw_example.xml
@@ -0,0 +1,46 @@
+<SW_params n_types="3" label="PRB_31_plus_H_Ge">
+<comment> Stillinger and Weber, Phys. Rev. B  31 p 5262 (1984), extended for other elements.  Ge and Si-Ge from Ethier and Lewis '92 </comment>
+<per_type_data type="1" atomic_num="1" />
+<per_type_data type="2" atomic_num="14" />
+<per_type_data type="3" atomic_num="32" />
+<per_pair_data atnum_i="1" atnum_j="1" AA="0.0" BB="0.0"
+      p="0" q="0" a="1.0" sigma="1.0" eps="0.0" />
+<per_pair_data atnum_i="1" atnum_j="14" AA="8.581214" BB="0.0327827"
+      p="4" q="0" a="1.25" sigma="2.537884" eps="2.1672" />
+<per_pair_data atnum_i="14" atnum_j="14" AA="7.049556277" BB="0.6022245584"
+      p="4" q="0" a="1.80" sigma="2.0951" eps="2.1675" />
+
+<!-- pair data for Ge and Si-Ge -->
+<per_pair_data atnum_i="32" atnum_j="32" AA="7.049556277" BB="0.6022245584"
+      p="4" q="0" a="1.80" sigma="2.181" eps="1.92590365783410138248" />
+<per_pair_data atnum_i="14" atnum_j="32" AA="7.049556277" BB="0.6022245584"
+      p="4" q="0" a="1.80" sigma="2.138" eps="2.04313391101890694121" />
+
+<!-- triplet terms: atnum_c is the center atom, neighbours j and k -->
+<per_triplet_data atnum_c="1"  atnum_j="1"  atnum_k="1"
+      lambda="21.0" gamma="1.20" eps="2.1675" />
+<per_triplet_data atnum_c="1"  atnum_j="1"  atnum_k="14"
+      lambda="21.0" gamma="1.20" eps="2.1675" />
+<per_triplet_data atnum_c="1"  atnum_j="14" atnum_k="14"
+      lambda="21.0" gamma="1.20" eps="2.1675" />
+
+<per_triplet_data atnum_c="14" atnum_j="1"  atnum_k="1"
+      lambda="21.0" gamma="1.20" eps="2.1675" />
+<per_triplet_data atnum_c="14" atnum_j="1"  atnum_k="14"
+      lambda="21.0" gamma="1.20" eps="2.1675" />
+<per_triplet_data atnum_c="14" atnum_j="14" atnum_k="14"
+      lambda="21.0" gamma="1.20" eps="2.1675" />
+
+<!-- triplet data for Ge and Si-Ge -->
+<per_triplet_data atnum_c="14" atnum_j="14" atnum_k="32"
+   lambda="23.1" gamma="1.20" eps="2.10444772465437788017" />
+<per_triplet_data atnum_c="14" atnum_j="32" atnum_k="32"
+   lambda="25.5" gamma="1.20" eps="2.04326828917050691242" />
+<per_triplet_data atnum_c="32" atnum_j="14" atnum_k="14"
+   lambda="25.5" gamma="1.20" eps="2.04326828917050691242" />
+<per_triplet_data atnum_c="32" atnum_j="14" atnum_k="32"
+   lambda="28.1" gamma="1.20" eps="1.98396169354838709676" />
+<per_triplet_data atnum_c="32" atnum_j="32" atnum_k="32"
+   lambda="31.0" gamma="1.20" eps="1.92590365783410138247" />
+
+</SW_params>
-- 
GitLab


From 02d90d07e6fdcfe84513085b98ab5fdc65c42a1f Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 24 Feb 2015 16:29:22 +0000
Subject: [PATCH 272/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13151
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 lib/README               | 18 +++++---
 lib/quip/Makefile.lammps | 20 +++++++++
 lib/quip/README          | 88 ++++++++++++++++++++++++++++++++++++++++
 3 files changed, 121 insertions(+), 5 deletions(-)
 create mode 100644 lib/quip/Makefile.lammps
 create mode 100644 lib/quip/README

diff --git a/lib/README b/lib/README
index 8d3ac7dfd5..291929b115 100644
--- a/lib/README
+++ b/lib/README
@@ -1,13 +1,19 @@
-This directory contains libraries that can be linked with when
-building LAMMPS, if particular packages are included in a LAMMPS
-build.  The library itself must be built first, so that a library file
-exists for LAMMPS to link against.
+This directory contains libraries that can be linked to when building
+LAMMPS, if particular packages are included in the LAMMPS build.
+
+Most of these directories contain code for the library; some contain
+a Makefile.lammps file that points to where the library is installed
+elsewhere on your system.  
+
+In either case, the library itself must be installed and/or built
+first, so that the appropriate library files exist for LAMMPS to link
+against.
 
 Each library directory contains a README with additional info about
 how to acquire and/or build the library.  This may require you to edit
 one of the provided Makefiles to make it suitable for your machine.
 
-The libraries included in the LAMMPS distribution are the following:
+The libraries in this directory are the following:
 
 atc           atomistic-to-continuum methods, USER-ATC package
                 from Reese Jones, Jeremy Templeton, Jon Zimmerman (Sandia)
@@ -33,6 +39,8 @@ molfile       hooks to VMD molfile plugins, used by the USER-MOLFILE package
                 from Axel Kohlmeyer (Temple U) and the VMD development team
 qmmm	      quantum mechanics/molecular mechanics coupling interface
                 from Axel Kohlmeyer (Temple U)
+quip          interface to QUIP/libAtoms framework, USER-QUIP package
+                from Albert Bartok-Partay and Gabor Csanyi (U Cambridge)
 reax          ReaxFF potential, REAX package
 	        from Adri van Duin (Penn State) and Aidan Thompson (Sandia)
 voronoi       hooks to the Voro++ library, used by compute voronoi/atom command
diff --git a/lib/quip/Makefile.lammps b/lib/quip/Makefile.lammps
new file mode 100644
index 0000000000..6a28c3c620
--- /dev/null
+++ b/lib/quip/Makefile.lammps
@@ -0,0 +1,20 @@
+# Settings that the LAMMPS build will import when this package library is used
+
+# include ${QUIP_DIR}/Makefiles/Makefile.${QUIP_ARCH}
+
+F95=$(shell egrep 'F95[ ]*=' ${QUIP_DIR}/Makefiles/Makefile.${QUIP_ARCH} | sed 's/.*F95[ ]*=[ ]*//')
+
+include ${QUIP_DIR}/build.${QUIP_ARCH}/Makefile.inc
+
+quip_SYSLIB = -lquip
+quip_SYSLIB += ${MATH_LINKOPTS}
+
+ifeq (${F95},gfortran)
+	quip_SYSLIB += -lgfortran
+else ifeq (${F95},ifort)
+	quip_SYSLIB += -lifcore -lifport
+else
+$(error fortran compiler >>${F95}<< not recognised. Edit lib/quip/Makefile.lammps to specify the fortran library your linker should link to)
+endif
+
+quip_SYSPATH = -L${QUIP_DIR}/build.${QUIP_ARCH} -L${QUIP_DIR}/FoX-4.0.3/objs.${QUIP_ARCH}/lib
diff --git a/lib/quip/README b/lib/quip/README
new file mode 100644
index 0000000000..f25c79c4ff
--- /dev/null
+++ b/lib/quip/README
@@ -0,0 +1,88 @@
+QUIP library
+
+Albert Bartok-Partay
+apbartok at gmail dot com
+2014
+
+This library provides a plug-in for calling QUIP potentials from
+LAMMPS. The QUIP package should be built separately, and then the
+resulting libraries can be linked to the LAMMPS code. In case of some
+potentials, such as BOP or GAP, third-party packages are needed, which
+must be downloaded and compiled separately. NB: although GAP has to be
+downloaded separately as it is licensed under a different license
+agreement, it is compiled together with the rest of QUIP.
+
+Building LAMMPS with QUIP support:
+
+1) Building QUIP
+1.1) Obtaining QUIP
+
+The most current release of QUIP can be obtained from github: 
+
+$ git clone https://github.com/libAtoms/QUIP.git QUIP
+
+If GAP is needed, it may be downloaded from the `Software' section of
+libatoms.org, after accepting the terms and conditions of the Academic
+License Agreement. Extract the tarball into the QUIP directory.
+
+1.2) Building QUIP
+
+There is a README file in the top-level QUIP directory, but here are
+the main steps.
+
+The Makefiles directory contains a selection of machine- and
+compiler-specific makefiles,
+e.g. Makefile.linux_x86_64_gfortran. Decide which one is most
+appropriate for your system, and edit if necessary. The configuring
+step will use the makefile based on the QUIP_ARCH environment
+variable, i.e. Makefile.${QUIP_ARCH}. The script will create a build
+directory, build.${QUIP_ARCH}, and all the building will happen
+there. First it will ask you some questions about where you keep
+libraries and other stuff.
+
+If you don't use something it is asking for, just leave it blank. NB
+make sure to answer `y' to `Do you want to compile with GAP prediction
+support ? [y/n]'. The answers will be stored in Makefile.inc in the
+build.${QUIP_ARCH} directory, and you can edit them later (e.g. to
+change optimisation or debug options). Note that the default state is
+usually with rather heavy debugging on, including bounds checking,
+which makes the code quite slow. The make command has to be executed
+from the top-level directory. Making `libquip' ensures all the
+necessary libraries will be built.
+
+for example:
+
+$ cd QUIP
+$ export QUIP_DIR=/path/to/QUIP
+$ export QUIP_ARCH=linux_x86_64_gfortran
+$ make config
+$ make libquip
+
+Optionally, do
+$ make test
+to run a test suite.
+
+2) Building LAMMPS
+
+2.1) Adding QUIP support
+Obtain the most recent version of the QUIPforLAMMPS package:
+$ git clone https://github.com/libAtoms/QUIPforLAMMPS
+$ cd QUIPforLAMMPS
+$ make LAMMPS_DIR=/path/to/lammps/directory install
+
+Enter the LAMMPS directory:
+
+$ cd LAMMPS
+$ cd src
+$ make yes-user-quip
+
+2.2) Build LAMMPS according to the instructions on the LAMMPS website.
+
+3) There are two example sets in examples/USER/quip:
+
+- a set of input files to compute the energy of an 8-atom cubic
+  diamond cell of silicon with the Stillinger-Weber potential. Use
+  this to benchmark that the interface is working correctly.
+
+- a set of input files to demonstrate how GAP potentials are specified
+  in a LAMMPS input file to run a short MD.
-- 
GitLab


From 3d20bb9bd6581de7becdaa9ca18cff583f2e19c6 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 24 Feb 2015 16:31:10 +0000
Subject: [PATCH 273/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13152
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/Makefile                |   8 +-
 src/USER-QUIP/Install.sh    |  60 ++++++++
 src/USER-QUIP/pair_quip.cpp | 288 ++++++++++++++++++++++++++++++++++++
 src/USER-QUIP/pair_quip.h   |  64 ++++++++
 4 files changed, 417 insertions(+), 3 deletions(-)
 create mode 100644 src/USER-QUIP/Install.sh
 create mode 100644 src/USER-QUIP/pair_quip.cpp
 create mode 100644 src/USER-QUIP/pair_quip.h

diff --git a/src/Makefile b/src/Makefile
index ef713e1888..6fafae1fd8 100755
--- a/src/Makefile
+++ b/src/Makefile
@@ -19,10 +19,12 @@ PACKAGE = asphere body class2 colloid dipole fld gpu granular kim \
 
 PACKUSER = user-atc user-awpmd user-cg-cmm user-colvars \
 	   user-cuda user-eff user-fep user-intel user-lb user-misc \
-	   user-molfile user-omp user-phonon user-qmmm user-reaxc user-sph
+	   user-molfile user-omp user-phonon user-qmmm user-quip \
+	   user-reaxc user-sph
 
-PACKLIB = gpu kim meam poems reax voronoi \
-	  user-atc user-awpmd user-colvars user-qmmm user-cuda user-molfile
+PACKLIB = gpu kim kokkos meam poems reax voronoi \
+	  user-atc user-awpmd user-colvars user-cuda user-molfile \
+	  user-qmmm user-quip 
 
 PACKALL = $(PACKAGE) $(PACKUSER)
 
diff --git a/src/USER-QUIP/Install.sh b/src/USER-QUIP/Install.sh
new file mode 100644
index 0000000000..26af39d741
--- /dev/null
+++ b/src/USER-QUIP/Install.sh
@@ -0,0 +1,60 @@
+# Install/unInstall package files in LAMMPS
+# mode = 0/1/2 for uninstall/install/update
+
+mode=$1
+
+# arg1 = file, arg2 = file it depends on
+
+action () {
+  if (test $mode = 0) then
+    rm -f ../$1
+  elif (! cmp -s $1 ../$1) then
+    if (test -z "$2" || test -e ../$2) then
+      cp $1 ..
+      if (test $mode = 2) then
+        echo "  updating src/$1"
+      fi
+    fi
+  elif (test -n "$2") then
+    if (test ! -e ../$2) then
+      rm -f ../$1
+    fi
+  fi
+}
+
+# all package files with no dependencies
+
+for file in *.cpp *.h; do
+  action $file
+done
+
+# edit 2 Makefile.package files to include/exclude package info
+
+if (test $1 = 1) then
+
+  if (test -e ../Makefile.package) then
+    sed -i -e 's/[^ \t]*quip[^ \t]* //' ../Makefile.package
+    sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(kim_SYSINC) |' ../Makefile.package
+    sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(quip_SYSLIB) |' ../Makefile.package
+    sed -i -e 's|^PKG_SYSPATH =[ \t]*|&$(quip_SYSPATH) |' ../Makefile.package
+  fi
+
+  if (test -e ../Makefile.package.settings) then
+    sed -i -e '/^include.*quip.*$/d' ../Makefile.package.settings
+    # multiline form needed for BSD sed on Macs
+    sed -i -e '4 i \
+include ..\/..\/lib\/quip\/Makefile.lammps\
+' ../Makefile.package.settings
+  fi
+
+elif (test $1 = 0) then
+
+  if (test -e ../Makefile.package) then
+    sed -i -e 's/[^ \t]*quip[^ \t]* //' ../Makefile.package
+  fi
+
+  if (test -e ../Makefile.package.settings) then
+    sed -i -e '/^include.*quip.*$/d' ../Makefile.package.settings
+  fi
+
+fi
diff --git a/src/USER-QUIP/pair_quip.cpp b/src/USER-QUIP/pair_quip.cpp
new file mode 100644
index 0000000000..d70c3d4708
--- /dev/null
+++ b/src/USER-QUIP/pair_quip.cpp
@@ -0,0 +1,288 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under 
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: Albert Bartok (Cambridge University)
+                         Aidan Thompson (Sandia, athomps@sandia.gov)
+------------------------------------------------------------------------- */
+
+#include "mpi.h"
+#include "math.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "pair_quip.h"
+#include "atom.h"
+#include "update.h"
+#include "force.h"
+#include "comm.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "memory.h"
+#include "error.h"
+#include "domain.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+PairQUIP::PairQUIP(LAMMPS *lmp) : Pair(lmp)
+{
+   single_enable = 0;
+   one_coeff = 1;
+   no_virial_fdotr_compute = 1;
+}
+
+PairQUIP::~PairQUIP()
+{
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+    delete [] map;
+    delete [] quip_potential;
+  }
+}
+
+void PairQUIP::compute(int eflag, int vflag)
+{
+  int inum, jnum, sum_num_neigh, ii, jj, i, iquip;
+  int *ilist;
+  int *jlist;
+  int *numneigh, **firstneigh;
+  int *quip_num_neigh, *quip_neigh, *atomic_numbers;
+
+  int nlocal = atom->nlocal;
+  int nghost = atom->nghost;
+  int ntotal = nlocal + nghost;
+  int *type = atom->type;
+
+  double **x = atom->x;
+  double **f = atom->f;
+
+  double *quip_local_e, *quip_force, *quip_local_virial, *quip_virial, quip_energy, *lattice;
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else ev_unset();
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+  
+  sum_num_neigh = 0;
+  quip_num_neigh = new int [inum];
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    quip_num_neigh[ii] = numneigh[i];
+    sum_num_neigh += numneigh[i];
+  }
+
+  quip_neigh = new int [sum_num_neigh];
+  iquip = 0;
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+       quip_neigh[iquip] = jlist[jj]+1;
+       iquip++;
+    }
+  }
+
+  atomic_numbers = new int[ntotal];
+  for (ii = 0; ii < ntotal; ii++)
+     atomic_numbers[ii] = map[type[ii]-1];
+
+  quip_local_e = new double [ntotal];
+  quip_force = new double [ntotal*3];
+  quip_local_virial = new double [ntotal*9];
+  quip_virial = new double [9];
+
+  lattice = new double [9];
+  lattice[0] = domain->xprd;
+  lattice[1] = 0.0;
+  lattice[2] = 0.0;
+  lattice[3] = domain->xy;
+  lattice[4] = domain->yprd;
+  lattice[5] = 0.0;
+  lattice[6] = domain->xz;
+  lattice[7] = domain->yz;
+  lattice[8] = domain->zprd;
+
+  quip_lammps_wrapper
+    (&nlocal,&nghost,atomic_numbers,
+     &inum,&sum_num_neigh,ilist,
+     quip_num_neigh,quip_neigh,lattice,
+     quip_potential,&n_quip_potential,&x[0][0],
+     &quip_energy,quip_local_e,quip_virial,quip_local_virial,quip_force);
+  iquip = 0;
+  for (ii = 0; ii < ntotal; ii++) {
+     for( jj = 0; jj < 3; jj++ ) {
+        f[ii][jj] = quip_force[iquip];
+        iquip++;
+     }
+  }
+
+  if(eflag_global) {
+    eng_vdwl = quip_energy;
+  }
+
+  if(eflag_atom) {
+    for (ii = 0; ii < ntotal; ii++) {
+      eatom[ii] = quip_local_e[ii];
+    }
+  }
+
+  if (vflag_global) {
+      virial[0] = quip_virial[0];
+      virial[1] = quip_virial[4]; 
+      virial[2] = quip_virial[8]; 
+      virial[3] = (quip_virial[3] + quip_virial[1])*0.5;
+      virial[4] = (quip_virial[2] + quip_virial[6])*0.5;
+      virial[5] = (quip_virial[5] + quip_virial[7])*0.5;
+  }
+
+  if(vflag_atom) {
+    int iatom = 0;
+     for(ii = 0; ii < ntotal; ii++) {
+       vatom[ii][0] += quip_local_virial[iatom+0];
+       vatom[ii][1] += quip_local_virial[iatom+4];
+       vatom[ii][2] += quip_local_virial[iatom+8];
+       vatom[ii][3] += (quip_local_virial[iatom+3] +
+			quip_local_virial[iatom+1])*0.5;
+       vatom[ii][4] += (quip_local_virial[iatom+2] +
+			quip_local_virial[iatom+6])*0.5;
+       vatom[ii][5] += (quip_local_virial[iatom+5] +
+			quip_local_virial[iatom+7])*0.5;
+       iatom += 9;
+     }
+  }
+
+  delete [] atomic_numbers;
+  delete [] quip_num_neigh;
+  delete [] quip_neigh;
+  delete [] quip_local_e;
+  delete [] quip_force;
+  delete [] quip_virial;
+  delete [] quip_local_virial;
+  delete [] lattice;
+
+}
+
+/* ----------------------------------------------------------------------
+   global settings 
+------------------------------------------------------------------------- */
+
+void PairQUIP::settings(int narg, char **arg)
+{
+  if (narg != 0) error->all(FLERR,"Illegal pair_style command");
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+void PairQUIP::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+
+  setflag = memory->create(setflag,n+1,n+1,"pair:setflag");
+  cutsq = memory->create(cutsq,n+1,n+1,"pair:cutsq");
+  map = new int[n];
+}
+
+void PairQUIP::coeff(int narg, char **arg)
+{
+   if (!allocated) allocate();
+
+   int n = atom->ntypes;
+
+  // ensure I,J args are * *
+
+   for (int i = 1; i <= n; i++){
+      for (int j = 1; j <= n; j++) {
+         setflag[i][j] = 1;
+      }
+   }
+   
+   if( narg != (4+n) ) {
+      char str[1024];
+      sprintf(str,"Number of arguments %d is not correct, it should be %d", narg, 4+n);
+      error->all(FLERR,str);
+   }
+            
+   if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
+      error->all(FLERR,"Incorrect args for pair coefficients");
+
+   n_quip_file = strlen(arg[2]);
+   quip_file = new char[n_quip_file];
+   strcpy(quip_file,arg[2]);
+
+   n_quip_string = strlen(arg[3]);
+   quip_string = new char[n_quip_string];
+   strcpy(quip_string,arg[3]);
+
+   for (int i = 4; i < narg; i++) {
+
+      if( 0 == sscanf(arg[i],"%d",&map[i-4])) {
+         char str[1024];
+         sprintf(str,"Incorrect atomic number %s at position %d",arg[i],i);
+         error->all(FLERR,str);
+      }
+   }
+      
+  // Initialise potential
+  // First call initialises potential via the fortran code in memory, and returns the necessary size
+  // of quip_potential. This behaviour is invoked by setting n_potential_quip to 0.
+  n_quip_potential = 0;
+  quip_potential = new int[0];
+  quip_lammps_potential_initialise(quip_potential,&n_quip_potential,&cutoff,quip_file,&n_quip_file,quip_string,&n_quip_string);
+  delete [] quip_potential;
+
+  // Allocate quip_potential integer array. This initialise call will transfer the location of the
+  // previously initialised potential to the quip_potential variable, and we will use it as a handle
+  // when calling the actual calculation routine. We return the cutoff as well.
+  quip_potential = new int[n_quip_potential];
+  quip_lammps_potential_initialise(quip_potential,&n_quip_potential,&cutoff,quip_file,&n_quip_file,quip_string,&n_quip_string);
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairQUIP::init_style()
+{
+  // Require newton pair on
+
+  if (force->newton_pair != 1)
+    error->all(FLERR,"Pair style quip requires newton pair on");
+
+  // Initialise neighbour list
+  int irequest_full = neighbor->request(this);
+  neighbor->requests[irequest_full]->id = 1;
+  neighbor->requests[irequest_full]->half = 0;
+  neighbor->requests[irequest_full]->full = 1;
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairQUIP::init_one(int i, int j)
+{
+  return cutoff;
+}
diff --git a/src/USER-QUIP/pair_quip.h b/src/USER-QUIP/pair_quip.h
new file mode 100644
index 0000000000..e7a8c0c0a4
--- /dev/null
+++ b/src/USER-QUIP/pair_quip.h
@@ -0,0 +1,64 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under 
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(quip,PairQUIP)
+
+#else
+
+#ifndef LMP_PAIR_QUIP_H
+#define LMP_PAIR_QUIP_H
+
+#include "pair.h"
+
+extern "C"
+{
+   void quip_lammps_wrapper(int*, int*, int*, 
+      int*, int*, int*, 
+      int*, int*, double*, 
+      int*, int*, double*,
+      double*, double*, double*, double*, double*);
+   void quip_lammps_potential_initialise(int*, int*, double*, char*, int*, char*, int*);
+}
+
+namespace LAMMPS_NS {
+
+class PairQUIP : public Pair {
+ public:
+  PairQUIP(class LAMMPS *);
+  ~PairQUIP();
+
+  void compute(int, int);
+  void settings(int, char **);
+  void coeff(int, char **);
+  void init_style();
+  double init_one(int, int);
+  void allocate();
+
+ private:
+  double cutoff;
+  int* quip_potential;
+  int n_quip_potential;
+  int *map;                     // mapping from atom types to elements
+  char *quip_file;                     // mapping from atom types to elements
+  int n_quip_file;
+  char *quip_string;                     // mapping from atom types to elements
+  int n_quip_string;
+
+};
+
+}
+
+#endif
+#endif
-- 
GitLab


From 0c86d87c8bdce01a42220569a4a38107b8120938 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 24 Feb 2015 16:33:53 +0000
Subject: [PATCH 274/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13153
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-QUIP/Install.sh | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/USER-QUIP/Install.sh b/src/USER-QUIP/Install.sh
index 26af39d741..9cc672aefa 100644
--- a/src/USER-QUIP/Install.sh
+++ b/src/USER-QUIP/Install.sh
@@ -34,7 +34,7 @@ if (test $1 = 1) then
 
   if (test -e ../Makefile.package) then
     sed -i -e 's/[^ \t]*quip[^ \t]* //' ../Makefile.package
-    sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(kim_SYSINC) |' ../Makefile.package
+    sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(quip_SYSINC) |' ../Makefile.package
     sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(quip_SYSLIB) |' ../Makefile.package
     sed -i -e 's|^PKG_SYSPATH =[ \t]*|&$(quip_SYSPATH) |' ../Makefile.package
   fi
-- 
GitLab


From e590f8e4747a5d0aa8cae3c97fcd6a2d8d807c15 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 24 Feb 2015 16:36:43 +0000
Subject: [PATCH 275/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13154
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_packages.html | 3 ++-
 doc/Section_packages.txt  | 3 ++-
 2 files changed, 4 insertions(+), 2 deletions(-)

diff --git a/doc/Section_packages.html b/doc/Section_packages.html
index 61abe4b3b9..1b40c40b5a 100644
--- a/doc/Section_packages.html
+++ b/doc/Section_packages.html
@@ -132,7 +132,8 @@ on how to build LAMMPS with both kinds of auxiliary libraries.
 <TR ALIGN="center"><TD >USER-MOLFILE</TD><TD > <A HREF = "http://www.ks.uiuc.edu/Research/vmd">VMD</A> molfile plug-ins</TD><TD > Axel Kohlmeyer (Temple U)</TD><TD > <A HREF = "dump_molfile.html">dump molfile</A></TD><TD > -</TD><TD > -</TD><TD > VMD-MOLFILE</TD></TR>
 <TR ALIGN="center"><TD >USER-OMP</TD><TD > OpenMP threaded styles</TD><TD > Axel Kohlmeyer (Temple U)</TD><TD > <A HREF = "Section_accelerate.html#acc_5">Section accelerate</A></TD><TD > -</TD><TD > -</TD><TD > -</TD></TR>
 <TR ALIGN="center"><TD >USER-PHONON</TD><TD > phonon dynamical matrix</TD><TD > Ling-Ti Kong (Shanghai Jiao Tong U)</TD><TD > <A HREF = "fix_phonon.html">fix phonon</A></TD><TD > USER/phonon</TD><TD > -</TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >USER-QMMM</TD><TD > QM/MM coupling</TD><TD > Axel Kohlmeyer (Temple U)</TD><TD > <A HREF = "fix_qmmm.html">fix qmmm</A></TD><TD > lib/qmmm/example1</TD><TD > -</TD><TD > lib/qmmm</TD></TR>
+<TR ALIGN="center"><TD >USER-QMMM</TD><TD > QM/MM coupling</TD><TD > Axel Kohlmeyer (Temple U)</TD><TD > <A HREF = "fix_qmmm.html">fix qmmm</A></TD><TD > USER/qmmm</TD><TD > -</TD><TD > lib/qmmm</TD></TR>
+<TR ALIGN="center"><TD >USER-QUIP</TD><TD > QM/MM coupling</TD><TD > Albert Bartok-Partay (U Cambridge)</TD><TD > <A HREF = "fix_quip.html">fix quip</A></TD><TD > USER/quip</TD><TD > -</TD><TD > lib/quip</TD></TR>
 <TR ALIGN="center"><TD >USER-REAXC</TD><TD > C version of ReaxFF</TD><TD > Metin Aktulga (LBNL)</TD><TD > <A HREF = "pair_reax_c.html">pair_style reaxc</A></TD><TD > reax</TD><TD > -</TD><TD > -</TD></TR>
 <TR ALIGN="center"><TD >USER-SPH</TD><TD > smoothed particle hydrodynamics</TD><TD > Georg Ganzenmuller (EMI)</TD><TD > <A HREF = "USER/sph/SPH_LAMMPS_userguide.pdf">userguide.pdf</A></TD><TD > USER/sph</TD><TD > <A HREF = "http://lammps.sandia.gov/movies.html#sph">sph</A></TD><TD > -</TD></TR>
 <TR ALIGN="center"><TD >
diff --git a/doc/Section_packages.txt b/doc/Section_packages.txt
index db93b89485..0dde277cac 100644
--- a/doc/Section_packages.txt
+++ b/doc/Section_packages.txt
@@ -124,7 +124,8 @@ USER-MISC, single-file contributions, USER-MISC/README, USER-MISC/README, -, -,
 USER-MOLFILE, "VMD"_VMD molfile plug-ins, Axel Kohlmeyer (Temple U), "dump molfile"_dump_molfile.html, -, -, VMD-MOLFILE
 USER-OMP, OpenMP threaded styles, Axel Kohlmeyer (Temple U), "Section accelerate"_Section_accelerate.html#acc_5, -, -, -
 USER-PHONON, phonon dynamical matrix, Ling-Ti Kong (Shanghai Jiao Tong U), "fix phonon"_fix_phonon.html, USER/phonon, -, -
-USER-QMMM, QM/MM coupling, Axel Kohlmeyer (Temple U), "fix qmmm"_fix_qmmm.html, lib/qmmm/example1, -, lib/qmmm
+USER-QMMM, QM/MM coupling, Axel Kohlmeyer (Temple U), "fix qmmm"_fix_qmmm.html, USER/qmmm, -, lib/qmmm
+USER-QUIP, QM/MM coupling, Albert Bartok-Partay (U Cambridge), "fix quip"_fix_quip.html, USER/quip, -, lib/quip
 USER-REAXC, C version of ReaxFF, Metin Aktulga (LBNL), "pair_style reaxc"_pair_reax_c.html, reax, -, -
 USER-SPH, smoothed particle hydrodynamics, Georg Ganzenmuller (EMI), "userguide.pdf"_USER/sph/SPH_LAMMPS_userguide.pdf, USER/sph, "sph"_sph, -
 :tb(ea=c)
-- 
GitLab


From 31b96d18424203897b42abf768a46baa15915f3e Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 24 Feb 2015 16:46:27 +0000
Subject: [PATCH 276/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13157
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index 30c721c254..b648b07436 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "19 Feb 2015"
+#define LAMMPS_VERSION "24 Feb 2015"
-- 
GitLab


From 50dcfc4bada3780fd23ae23248bb483979dc25bf Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 24 Feb 2015 16:46:30 +0000
Subject: [PATCH 277/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13158
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index 6f1f4b2330..088fb6683e 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="19 Feb 2015 version">
+<META NAME="docnumber" CONTENT="24 Feb 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>19 Feb 2015 version 
+<CENTER><H4>24 Feb 2015 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index beb39d4cd8..f5a86a8ba5 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="19 Feb 2015 version">
+<META NAME="docnumber" CONTENT="24 Feb 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-19 Feb 2015 version :c,h4
+24 Feb 2015 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From 512c3057223339d4656f7ba2572dc5c5593c1082 Mon Sep 17 00:00:00 2001
From: athomps <athomps@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 24 Feb 2015 18:45:52 +0000
Subject: [PATCH 278/479] Added README

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13160 f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
 src/USER-QUIP/README | 6 ++++++
 1 file changed, 6 insertions(+)
 create mode 100644 src/USER-QUIP/README

diff --git a/src/USER-QUIP/README b/src/USER-QUIP/README
new file mode 100644
index 0000000000..d7055bf29a
--- /dev/null
+++ b/src/USER-QUIP/README
@@ -0,0 +1,6 @@
+This package provides enables the pair_style quip command. This pair style 
+provides an interface to the QUIP/libAtoms MD framework, which includes a 
+variety of interatomic potentials, including the GAP potential.
+
+See lib/quip/README for more information on how to build LAMMPS
+with this package.
-- 
GitLab


From 62bdf7c6fb140c51f243e8936ed4c0a1d61d7450 Mon Sep 17 00:00:00 2001
From: athomps <athomps@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 24 Feb 2015 18:48:50 +0000
Subject: [PATCH 279/479] Added README

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13161 f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
 src/USER-QUIP/README | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/src/USER-QUIP/README b/src/USER-QUIP/README
index d7055bf29a..01a65e0b2d 100644
--- a/src/USER-QUIP/README
+++ b/src/USER-QUIP/README
@@ -4,3 +4,6 @@ variety of interatomic potentials, including the GAP potential.
 
 See lib/quip/README for more information on how to build LAMMPS
 with this package.
+
+See examples/USER/quip for several test examples that run QUIP
+potentials.
-- 
GitLab


From 36383c1449e7e7fbf2c8db304d6af0b1bed41e1e Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 24 Feb 2015 23:46:13 +0000
Subject: [PATCH 280/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13162
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-QUIP/README | 7 ++++---
 1 file changed, 4 insertions(+), 3 deletions(-)

diff --git a/src/USER-QUIP/README b/src/USER-QUIP/README
index 01a65e0b2d..f7bd811236 100644
--- a/src/USER-QUIP/README
+++ b/src/USER-QUIP/README
@@ -1,6 +1,7 @@
-This package provides enables the pair_style quip command. This pair style 
-provides an interface to the QUIP/libAtoms MD framework, which includes a 
-variety of interatomic potentials, including the GAP potential.
+This package provides the pair_style quip command. This pair style
+provides an interface to the QUIP/libAtoms library, which includes a
+variety of interatomic potentials, including Gaussian Approximation  
+Potential (GAP) models.
 
 See lib/quip/README for more information on how to build LAMMPS
 with this package.
-- 
GitLab


From b980d5be49e66f6aeeade8cf6ffae1134187044c Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 25 Feb 2015 21:42:32 +0000
Subject: [PATCH 281/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13164
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/angle_charmm.html            | 2 +-
 doc/angle_charmm.txt             | 2 +-
 doc/angle_cosine.html            | 2 +-
 doc/angle_cosine.txt             | 2 +-
 doc/angle_cosine_delta.html      | 2 +-
 doc/angle_cosine_delta.txt       | 2 +-
 doc/angle_cosine_periodic.html   | 2 +-
 doc/angle_cosine_periodic.txt    | 2 +-
 doc/angle_cosine_squared.html    | 2 +-
 doc/angle_cosine_squared.txt     | 2 +-
 doc/angle_harmonic.html          | 2 +-
 doc/angle_harmonic.txt           | 2 +-
 doc/angle_hybrid.html            | 2 +-
 doc/angle_hybrid.txt             | 2 +-
 doc/angle_style.html             | 2 +-
 doc/angle_style.txt              | 2 +-
 doc/angle_table.html             | 2 +-
 doc/angle_table.txt              | 2 +-
 doc/atom_style.html              | 2 +-
 doc/atom_style.txt               | 2 +-
 doc/bond_fene.html               | 2 +-
 doc/bond_fene.txt                | 2 +-
 doc/bond_fene_expand.html        | 2 +-
 doc/bond_fene_expand.txt         | 2 +-
 doc/bond_harmonic.html           | 2 +-
 doc/bond_harmonic.txt            | 2 +-
 doc/bond_hybrid.html             | 2 +-
 doc/bond_hybrid.txt              | 2 +-
 doc/bond_morse.html              | 2 +-
 doc/bond_morse.txt               | 2 +-
 doc/bond_nonlinear.html          | 2 +-
 doc/bond_nonlinear.txt           | 2 +-
 doc/bond_quartic.html            | 2 +-
 doc/bond_quartic.txt             | 2 +-
 doc/bond_style.html              | 2 +-
 doc/bond_style.txt               | 2 +-
 doc/bond_table.html              | 2 +-
 doc/bond_table.txt               | 2 +-
 doc/dihedral_charmm.html         | 2 +-
 doc/dihedral_charmm.txt          | 2 +-
 doc/dihedral_harmonic.html       | 2 +-
 doc/dihedral_harmonic.txt        | 2 +-
 doc/dihedral_helix.html          | 2 +-
 doc/dihedral_helix.txt           | 2 +-
 doc/dihedral_hybrid.html         | 2 +-
 doc/dihedral_hybrid.txt          | 2 +-
 doc/dihedral_multi_harmonic.html | 2 +-
 doc/dihedral_multi_harmonic.txt  | 2 +-
 doc/dihedral_opls.html           | 2 +-
 doc/dihedral_opls.txt            | 2 +-
 doc/dihedral_style.html          | 2 +-
 doc/dihedral_style.txt           | 2 +-
 doc/improper_cvff.html           | 2 +-
 doc/improper_cvff.txt            | 2 +-
 doc/improper_harmonic.html       | 2 +-
 doc/improper_harmonic.txt        | 2 +-
 doc/improper_hybrid.html         | 2 +-
 doc/improper_hybrid.txt          | 2 +-
 doc/improper_style.html          | 2 +-
 doc/improper_style.txt           | 2 +-
 doc/improper_umbrella.html       | 2 +-
 doc/improper_umbrella.txt        | 2 +-
 62 files changed, 62 insertions(+), 62 deletions(-)

diff --git a/doc/angle_charmm.html b/doc/angle_charmm.html
index 87c5352dd6..1b801b934b 100644
--- a/doc/angle_charmm.html
+++ b/doc/angle_charmm.html
@@ -76,7 +76,7 @@ more instructions on how to use the accelerated styles effectively.
 <P><B>Restrictions:</B>
 </P>
 <P>This angle style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
 LAMMPS</A> section for more info on packages.
 </P>
 <P><B>Related commands:</B>
diff --git a/doc/angle_charmm.txt b/doc/angle_charmm.txt
index 94e15b04ba..ba54f5d47d 100644
--- a/doc/angle_charmm.txt
+++ b/doc/angle_charmm.txt
@@ -72,7 +72,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]
 
 This angle style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the "Making
+MOLECULE package (which it is by default).  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.
 
 [Related commands:]
diff --git a/doc/angle_cosine.html b/doc/angle_cosine.html
index bb9d0620c5..709444b5ad 100644
--- a/doc/angle_cosine.html
+++ b/doc/angle_cosine.html
@@ -65,7 +65,7 @@ more instructions on how to use the accelerated styles effectively.
 <P><B>Restrictions:</B>
 </P>
 <P>This angle style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
 LAMMPS</A> section for more info on packages.
 </P>
 <P><B>Related commands:</B>
diff --git a/doc/angle_cosine.txt b/doc/angle_cosine.txt
index 9b09cf011c..e77e983055 100644
--- a/doc/angle_cosine.txt
+++ b/doc/angle_cosine.txt
@@ -61,7 +61,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]
 
 This angle style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the "Making
+MOLECULE package (which it is by default).  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.
 
 [Related commands:]
diff --git a/doc/angle_cosine_delta.html b/doc/angle_cosine_delta.html
index 24212fd9cb..e7ce77ead4 100644
--- a/doc/angle_cosine_delta.html
+++ b/doc/angle_cosine_delta.html
@@ -70,7 +70,7 @@ more instructions on how to use the accelerated styles effectively.
 <P><B>Restrictions:</B>
 </P>
 <P>This angle style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
 LAMMPS</A> section for more info on packages.
 </P>
 <P><B>Related commands:</B>
diff --git a/doc/angle_cosine_delta.txt b/doc/angle_cosine_delta.txt
index 9a9f41c18b..25703af3b7 100644
--- a/doc/angle_cosine_delta.txt
+++ b/doc/angle_cosine_delta.txt
@@ -66,7 +66,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]
 
 This angle style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the "Making
+MOLECULE package (which it is by default).  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.
 
 [Related commands:]
diff --git a/doc/angle_cosine_periodic.html b/doc/angle_cosine_periodic.html
index 612139f397..58878bb6aa 100644
--- a/doc/angle_cosine_periodic.html
+++ b/doc/angle_cosine_periodic.html
@@ -78,7 +78,7 @@ more instructions on how to use the accelerated styles effectively.
 <P><B>Restrictions:</B>
 </P>
 <P>This angle style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
 LAMMPS</A> section for more info on packages.
 </P>
 <P><B>Related commands:</B>
diff --git a/doc/angle_cosine_periodic.txt b/doc/angle_cosine_periodic.txt
index 8153ec0c9c..16df251eef 100644
--- a/doc/angle_cosine_periodic.txt
+++ b/doc/angle_cosine_periodic.txt
@@ -74,7 +74,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]
 
 This angle style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the "Making
+MOLECULE package (which it is by default).  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.
 
 [Related commands:]
diff --git a/doc/angle_cosine_squared.html b/doc/angle_cosine_squared.html
index 409bcba8ee..7f85d3552b 100644
--- a/doc/angle_cosine_squared.html
+++ b/doc/angle_cosine_squared.html
@@ -70,7 +70,7 @@ more instructions on how to use the accelerated styles effectively.
 <P><B>Restrictions:</B>
 </P>
 <P>This angle style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
 LAMMPS</A> section for more info on packages.
 </P>
 <P><B>Related commands:</B>
diff --git a/doc/angle_cosine_squared.txt b/doc/angle_cosine_squared.txt
index f28793d856..29b7f2f848 100644
--- a/doc/angle_cosine_squared.txt
+++ b/doc/angle_cosine_squared.txt
@@ -66,7 +66,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]
 
 This angle style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the "Making
+MOLECULE package (which it is by default).  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.
 
 [Related commands:]
diff --git a/doc/angle_harmonic.html b/doc/angle_harmonic.html
index fdbb688850..c0facca14f 100644
--- a/doc/angle_harmonic.html
+++ b/doc/angle_harmonic.html
@@ -70,7 +70,7 @@ more instructions on how to use the accelerated styles effectively.
 <P><B>Restrictions:</B> none
 </P>
 <P>This angle style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
 LAMMPS</A> section for more info on packages.
 </P>
 <P><B>Related commands:</B>
diff --git a/doc/angle_harmonic.txt b/doc/angle_harmonic.txt
index 4e6b90d9d1..f67b37c92b 100644
--- a/doc/angle_harmonic.txt
+++ b/doc/angle_harmonic.txt
@@ -66,7 +66,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:] none
 
 This angle style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the "Making
+MOLECULE package (which it is by default).  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.
 
 [Related commands:]
diff --git a/doc/angle_hybrid.html b/doc/angle_hybrid.html
index 9a4571a11e..d5e3412fbb 100644
--- a/doc/angle_hybrid.html
+++ b/doc/angle_hybrid.html
@@ -79,7 +79,7 @@ for specific angle types.
 <P><B>Restrictions:</B>
 </P>
 <P>This angle style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
 LAMMPS</A> section for more info on packages.
 </P>
 <P>Unlike other angle styles, the hybrid angle style does not store angle
diff --git a/doc/angle_hybrid.txt b/doc/angle_hybrid.txt
index 4f500a0700..901f157a89 100644
--- a/doc/angle_hybrid.txt
+++ b/doc/angle_hybrid.txt
@@ -76,7 +76,7 @@ for specific angle types.
 [Restrictions:]
 
 This angle style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the "Making
+MOLECULE package (which it is by default).  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.
 
 Unlike other angle styles, the hybrid angle style does not store angle
diff --git a/doc/angle_style.html b/doc/angle_style.html
index 338f5eb34d..97ea5e7d87 100644
--- a/doc/angle_style.html
+++ b/doc/angle_style.html
@@ -83,7 +83,7 @@ page</A>.
 <P>Angle styles can only be set for atom_styles that allow angles to be
 defined.
 </P>
-<P>Most angle styles are part of the MOLECULAR package.  They are only
+<P>Most angle styles are part of the MOLECULE package.  They are only
 enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
 LAMMPS</A> section for more info on packages.
 The doc pages for individual bond potentials tell if it is part of a
diff --git a/doc/angle_style.txt b/doc/angle_style.txt
index 941e9acf74..4283955b5b 100644
--- a/doc/angle_style.txt
+++ b/doc/angle_style.txt
@@ -81,7 +81,7 @@ page"_Section_commands.html#cmd_5.
 Angle styles can only be set for atom_styles that allow angles to be
 defined.
 
-Most angle styles are part of the MOLECULAR package.  They are only
+Most angle styles are part of the MOLECULE package.  They are only
 enabled if LAMMPS was built with that package.  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.
 The doc pages for individual bond potentials tell if it is part of a
diff --git a/doc/angle_table.html b/doc/angle_table.html
index 9d9a7fd260..9f136cd2df 100644
--- a/doc/angle_table.html
+++ b/doc/angle_table.html
@@ -151,7 +151,7 @@ more instructions on how to use the accelerated styles effectively.
 <P><B>Restrictions:</B>
 </P>
 <P>This angle style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
 LAMMPS</A> section for more info on packages.
 </P>
 <P><B>Related commands:</B>
diff --git a/doc/angle_table.txt b/doc/angle_table.txt
index 4e34aa48e4..014587deec 100644
--- a/doc/angle_table.txt
+++ b/doc/angle_table.txt
@@ -147,7 +147,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]
 
 This angle style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the "Making
+MOLECULE package (which it is by default).  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.
 
 [Related commands:]
diff --git a/doc/atom_style.html b/doc/atom_style.html
index 96fd99a3c3..c0ee353523 100644
--- a/doc/atom_style.html
+++ b/doc/atom_style.html
@@ -237,7 +237,7 @@ more instructions on how to use the accelerated styles effectively.
 <A HREF = "read_data.html">read_data</A> or <A HREF = "create_box.html">create_box</A> command.
 </P>
 <P>The <I>angle</I>, <I>bond</I>, <I>full</I>, <I>molecular</I>, and <I>template</I> styles are
-part of the MOLECULAR package.  The <I>line</I> and <I>tri</I> styles are part
+part of the MOLECULE package.  The <I>line</I> and <I>tri</I> styles are part
 of the ASPHERE pacakge.  The <I>body</I> style is part of the BODY package.
 The <I>dipole</I> style is part of the DIPOLE package.  The <I>peri</I> style is
 part of the PERI package for Peridynamics.  The <I>electron</I> style is
diff --git a/doc/atom_style.txt b/doc/atom_style.txt
index 60400f0297..ef2427c254 100644
--- a/doc/atom_style.txt
+++ b/doc/atom_style.txt
@@ -232,7 +232,7 @@ This command cannot be used after the simulation box is defined by a
 "read_data"_read_data.html or "create_box"_create_box.html command.
 
 The {angle}, {bond}, {full}, {molecular}, and {template} styles are
-part of the MOLECULAR package.  The {line} and {tri} styles are part
+part of the MOLECULE package.  The {line} and {tri} styles are part
 of the ASPHERE pacakge.  The {body} style is part of the BODY package.
 The {dipole} style is part of the DIPOLE package.  The {peri} style is
 part of the PERI package for Peridynamics.  The {electron} style is
diff --git a/doc/bond_fene.html b/doc/bond_fene.html
index 0fd259623f..3d14da7c09 100644
--- a/doc/bond_fene.html
+++ b/doc/bond_fene.html
@@ -72,7 +72,7 @@ more instructions on how to use the accelerated styles effectively.
 <P><B>Restrictions:</B>
 </P>
 <P>This bond style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
 LAMMPS</A> section for more info on packages.
 </P>
 <P>You typically should specify <A HREF = "special_bonds.html"">special_bonds fene</A>
diff --git a/doc/bond_fene.txt b/doc/bond_fene.txt
index 0cc7cac890..f5e84124c2 100644
--- a/doc/bond_fene.txt
+++ b/doc/bond_fene.txt
@@ -68,7 +68,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]
 
 This bond style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the "Making
+MOLECULE package (which it is by default).  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.
 
 You typically should specify "special_bonds fene"_special_bonds.html"
diff --git a/doc/bond_fene_expand.html b/doc/bond_fene_expand.html
index 495dffb7fa..db6cc88ae2 100644
--- a/doc/bond_fene_expand.html
+++ b/doc/bond_fene_expand.html
@@ -77,7 +77,7 @@ more instructions on how to use the accelerated styles effectively.
 <P><B>Restrictions:</B>
 </P>
 <P>This bond style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
 LAMMPS</A> section for more info on packages.
 </P>
 <P>You typically should specify <A HREF = "special_bonds.html"">special_bonds fene</A>
diff --git a/doc/bond_fene_expand.txt b/doc/bond_fene_expand.txt
index e52aa26617..8d6a0f97b2 100644
--- a/doc/bond_fene_expand.txt
+++ b/doc/bond_fene_expand.txt
@@ -73,7 +73,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]
 
 This bond style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the "Making
+MOLECULE package (which it is by default).  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.
 
 You typically should specify "special_bonds fene"_special_bonds.html"
diff --git a/doc/bond_harmonic.html b/doc/bond_harmonic.html
index 05651321c8..60e58f86e0 100644
--- a/doc/bond_harmonic.html
+++ b/doc/bond_harmonic.html
@@ -67,7 +67,7 @@ more instructions on how to use the accelerated styles effectively.
 <P><B>Restrictions:</B>
 </P>
 <P>This bond style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
 LAMMPS</A> section for more info on packages.
 </P>
 <P><B>Related commands:</B>
diff --git a/doc/bond_harmonic.txt b/doc/bond_harmonic.txt
index 4ed1be2d20..4a71e1f879 100644
--- a/doc/bond_harmonic.txt
+++ b/doc/bond_harmonic.txt
@@ -63,7 +63,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]
 
 This bond style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the "Making
+MOLECULE package (which it is by default).  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.
 
 [Related commands:]
diff --git a/doc/bond_hybrid.html b/doc/bond_hybrid.html
index 1d1926434f..1477766841 100644
--- a/doc/bond_hybrid.html
+++ b/doc/bond_hybrid.html
@@ -62,7 +62,7 @@ bond types.
 <P><B>Restrictions:</B>
 </P>
 <P>This bond style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
 LAMMPS</A> section for more info on packages.
 </P>
 <P>Unlike other bond styles, the hybrid bond style does not store bond
diff --git a/doc/bond_hybrid.txt b/doc/bond_hybrid.txt
index ec3053a83f..05cb03c5e3 100644
--- a/doc/bond_hybrid.txt
+++ b/doc/bond_hybrid.txt
@@ -59,7 +59,7 @@ bond types.
 [Restrictions:]
 
 This bond style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the "Making
+MOLECULE package (which it is by default).  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.
 
 Unlike other bond styles, the hybrid bond style does not store bond
diff --git a/doc/bond_morse.html b/doc/bond_morse.html
index 8ba2441050..38fd439571 100644
--- a/doc/bond_morse.html
+++ b/doc/bond_morse.html
@@ -68,7 +68,7 @@ more instructions on how to use the accelerated styles effectively.
 <P><B>Restrictions:</B>
 </P>
 <P>This bond style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
 LAMMPS</A> section for more info on packages.
 </P>
 <P><B>Related commands:</B>
diff --git a/doc/bond_morse.txt b/doc/bond_morse.txt
index 933a5e6784..3644b1d74a 100644
--- a/doc/bond_morse.txt
+++ b/doc/bond_morse.txt
@@ -64,7 +64,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]
 
 This bond style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the "Making
+MOLECULE package (which it is by default).  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.
 
 [Related commands:]
diff --git a/doc/bond_nonlinear.html b/doc/bond_nonlinear.html
index 06a63476c3..f920a20e0e 100644
--- a/doc/bond_nonlinear.html
+++ b/doc/bond_nonlinear.html
@@ -68,7 +68,7 @@ more instructions on how to use the accelerated styles effectively.
 <P><B>Restrictions:</B>
 </P>
 <P>This bond style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
 LAMMPS</A> section for more info on packages.
 </P>
 <P><B>Related commands:</B>
diff --git a/doc/bond_nonlinear.txt b/doc/bond_nonlinear.txt
index 2557c06b5a..351e9dbaaf 100644
--- a/doc/bond_nonlinear.txt
+++ b/doc/bond_nonlinear.txt
@@ -64,7 +64,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]
 
 This bond style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the "Making
+MOLECULE package (which it is by default).  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.
 
 [Related commands:]
diff --git a/doc/bond_quartic.html b/doc/bond_quartic.html
index 1c9d5cf40f..403af0aa18 100644
--- a/doc/bond_quartic.html
+++ b/doc/bond_quartic.html
@@ -103,7 +103,7 @@ more instructions on how to use the accelerated styles effectively.
 <P><B>Restrictions:</B>
 </P>
 <P>This bond style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
 LAMMPS</A> section for more info on packages.
 </P>
 <P>The <I>quartic</I> style requires that <A HREF = "special_bonds.html">special_bonds</A>
diff --git a/doc/bond_quartic.txt b/doc/bond_quartic.txt
index ee169712ff..035513a65f 100644
--- a/doc/bond_quartic.txt
+++ b/doc/bond_quartic.txt
@@ -99,7 +99,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]
 
 This bond style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the "Making
+MOLECULE package (which it is by default).  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.
 
 The {quartic} style requires that "special_bonds"_special_bonds.html
diff --git a/doc/bond_style.html b/doc/bond_style.html
index 8afc46804f..135676886d 100644
--- a/doc/bond_style.html
+++ b/doc/bond_style.html
@@ -92,7 +92,7 @@ page</A>.
 <P>Bond styles can only be set for atom styles that allow bonds to be
 defined.
 </P>
-<P>Most bond styles are part of the MOLECULAR package.  They are only
+<P>Most bond styles are part of the MOLECULE package.  They are only
 enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
 LAMMPS</A> section for more info on packages.
 The doc pages for individual bond potentials tell if it is part of a
diff --git a/doc/bond_style.txt b/doc/bond_style.txt
index 5280b4492e..1911a5bbec 100644
--- a/doc/bond_style.txt
+++ b/doc/bond_style.txt
@@ -89,7 +89,7 @@ page"_Section_commands.html#cmd_5.
 Bond styles can only be set for atom styles that allow bonds to be
 defined.
 
-Most bond styles are part of the MOLECULAR package.  They are only
+Most bond styles are part of the MOLECULE package.  They are only
 enabled if LAMMPS was built with that package.  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.
 The doc pages for individual bond potentials tell if it is part of a
diff --git a/doc/bond_table.html b/doc/bond_table.html
index 216d615d1d..fb92e239fe 100644
--- a/doc/bond_table.html
+++ b/doc/bond_table.html
@@ -148,7 +148,7 @@ more instructions on how to use the accelerated styles effectively.
 <P><B>Restrictions:</B>
 </P>
 <P>This bond style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
 LAMMPS</A> section for more info on packages.
 </P>
 <P><B>Related commands:</B>
diff --git a/doc/bond_table.txt b/doc/bond_table.txt
index 22dc78ca56..f4235f10ef 100644
--- a/doc/bond_table.txt
+++ b/doc/bond_table.txt
@@ -144,7 +144,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]
 
 This bond style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the "Making
+MOLECULE package (which it is by default).  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.
 
 [Related commands:]
diff --git a/doc/dihedral_charmm.html b/doc/dihedral_charmm.html
index e4886cc474..3ab0a05968 100644
--- a/doc/dihedral_charmm.html
+++ b/doc/dihedral_charmm.html
@@ -97,7 +97,7 @@ more instructions on how to use the accelerated styles effectively.
 <P><B>Restrictions:</B>
 </P>
 <P>This dihedral style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
 LAMMPS</A> section for more info on packages.
 </P>
 <P><B>Related commands:</B>
diff --git a/doc/dihedral_charmm.txt b/doc/dihedral_charmm.txt
index 775704404b..aa5ace275a 100644
--- a/doc/dihedral_charmm.txt
+++ b/doc/dihedral_charmm.txt
@@ -93,7 +93,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]
 
 This dihedral style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the "Making
+MOLECULE package (which it is by default).  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.
 
 [Related commands:]
diff --git a/doc/dihedral_harmonic.html b/doc/dihedral_harmonic.html
index 5c815b0f35..b4bc70655d 100644
--- a/doc/dihedral_harmonic.html
+++ b/doc/dihedral_harmonic.html
@@ -78,7 +78,7 @@ more instructions on how to use the accelerated styles effectively.
 <P><B>Restrictions:</B>
 </P>
 <P>This dihedral style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
 LAMMPS</A> section for more info on packages.
 </P>
 <P><B>Related commands:</B>
diff --git a/doc/dihedral_harmonic.txt b/doc/dihedral_harmonic.txt
index 2e65768126..bd684f9045 100644
--- a/doc/dihedral_harmonic.txt
+++ b/doc/dihedral_harmonic.txt
@@ -74,7 +74,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]
 
 This dihedral style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the "Making
+MOLECULE package (which it is by default).  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.
 
 [Related commands:]
diff --git a/doc/dihedral_helix.html b/doc/dihedral_helix.html
index af3a0359d7..461cbb399f 100644
--- a/doc/dihedral_helix.html
+++ b/doc/dihedral_helix.html
@@ -73,7 +73,7 @@ more instructions on how to use the accelerated styles effectively.
 <P><B>Restrictions:</B>
 </P>
 <P>This dihedral style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
 LAMMPS</A> section for more info on packages.
 </P>
 <P><B>Related commands:</B>
diff --git a/doc/dihedral_helix.txt b/doc/dihedral_helix.txt
index 20be1af294..da9fece845 100644
--- a/doc/dihedral_helix.txt
+++ b/doc/dihedral_helix.txt
@@ -69,7 +69,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]
 
 This dihedral style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the "Making
+MOLECULE package (which it is by default).  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.
 
 [Related commands:]
diff --git a/doc/dihedral_hybrid.html b/doc/dihedral_hybrid.html
index 69bbe932df..23960e40c8 100644
--- a/doc/dihedral_hybrid.html
+++ b/doc/dihedral_hybrid.html
@@ -80,7 +80,7 @@ for specific dihedral types.
 <P><B>Restrictions:</B>
 </P>
 <P>This dihedral style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
 LAMMPS</A> section for more info on packages.
 </P>
 <P>Unlike other dihedral styles, the hybrid dihedral style does not store
diff --git a/doc/dihedral_hybrid.txt b/doc/dihedral_hybrid.txt
index 6b00a2f025..ba33701a8a 100644
--- a/doc/dihedral_hybrid.txt
+++ b/doc/dihedral_hybrid.txt
@@ -77,7 +77,7 @@ for specific dihedral types.
 [Restrictions:]
 
 This dihedral style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the "Making
+MOLECULE package (which it is by default).  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.
 
 Unlike other dihedral styles, the hybrid dihedral style does not store
diff --git a/doc/dihedral_multi_harmonic.html b/doc/dihedral_multi_harmonic.html
index e2f1fec1c7..5557b772b4 100644
--- a/doc/dihedral_multi_harmonic.html
+++ b/doc/dihedral_multi_harmonic.html
@@ -67,7 +67,7 @@ more instructions on how to use the accelerated styles effectively.
 <P><B>Restrictions:</B>
 </P>
 <P>This dihedral style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
 LAMMPS</A> section for more info on packages.
 </P>
 <P><B>Related commands:</B>
diff --git a/doc/dihedral_multi_harmonic.txt b/doc/dihedral_multi_harmonic.txt
index 2d57158b3d..ddb9af407b 100644
--- a/doc/dihedral_multi_harmonic.txt
+++ b/doc/dihedral_multi_harmonic.txt
@@ -63,7 +63,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]
 
 This dihedral style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the "Making
+MOLECULE package (which it is by default).  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.
 
 [Related commands:]
diff --git a/doc/dihedral_opls.html b/doc/dihedral_opls.html
index 672ceacdfe..3908fd58e6 100644
--- a/doc/dihedral_opls.html
+++ b/doc/dihedral_opls.html
@@ -73,7 +73,7 @@ more instructions on how to use the accelerated styles effectively.
 <P><B>Restrictions:</B>
 </P>
 <P>This dihedral style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
 LAMMPS</A> section for more info on packages.
 </P>
 <P><B>Related commands:</B>
diff --git a/doc/dihedral_opls.txt b/doc/dihedral_opls.txt
index aa8546685e..51f17c4d56 100644
--- a/doc/dihedral_opls.txt
+++ b/doc/dihedral_opls.txt
@@ -69,7 +69,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]
 
 This dihedral style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the "Making
+MOLECULE package (which it is by default).  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.
 
 [Related commands:]
diff --git a/doc/dihedral_style.html b/doc/dihedral_style.html
index aee05a0047..0eb962eadc 100644
--- a/doc/dihedral_style.html
+++ b/doc/dihedral_style.html
@@ -104,7 +104,7 @@ links to the individual styles are given in the dihedral section of
 <P>Dihedral styles can only be set for atom styles that allow dihedrals
 to be defined.
 </P>
-<P>Most dihedral styles are part of the MOLECULAR package.  They are only
+<P>Most dihedral styles are part of the MOLECULE package.  They are only
 enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
 LAMMPS</A> section for more info on packages.
 The doc pages for individual dihedral potentials tell if it is part of
diff --git a/doc/dihedral_style.txt b/doc/dihedral_style.txt
index b799d17499..5ddaa65b3e 100644
--- a/doc/dihedral_style.txt
+++ b/doc/dihedral_style.txt
@@ -102,7 +102,7 @@ links to the individual styles are given in the dihedral section of
 Dihedral styles can only be set for atom styles that allow dihedrals
 to be defined.
 
-Most dihedral styles are part of the MOLECULAR package.  They are only
+Most dihedral styles are part of the MOLECULE package.  They are only
 enabled if LAMMPS was built with that package.  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.
 The doc pages for individual dihedral potentials tell if it is part of
diff --git a/doc/improper_cvff.html b/doc/improper_cvff.html
index 95a4200717..b437e7c029 100644
--- a/doc/improper_cvff.html
+++ b/doc/improper_cvff.html
@@ -80,7 +80,7 @@ more instructions on how to use the accelerated styles effectively.
 <P><B>Restrictions:</B>
 </P>
 <P>This improper style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
 LAMMPS</A> section for more info on packages.
 </P>
 <P><B>Related commands:</B>
diff --git a/doc/improper_cvff.txt b/doc/improper_cvff.txt
index a47f8ea64b..5f844219ad 100644
--- a/doc/improper_cvff.txt
+++ b/doc/improper_cvff.txt
@@ -76,7 +76,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]
 
 This improper style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the "Making
+MOLECULE package (which it is by default).  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.
 
 [Related commands:]
diff --git a/doc/improper_harmonic.html b/doc/improper_harmonic.html
index e6e6b8f794..9fac112af9 100644
--- a/doc/improper_harmonic.html
+++ b/doc/improper_harmonic.html
@@ -83,7 +83,7 @@ more instructions on how to use the accelerated styles effectively.
 <P><B>Restrictions:</B>
 </P>
 <P>This improper style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
 LAMMPS</A> section for more info on packages.
 </P>
 <P><B>Related commands:</B>
diff --git a/doc/improper_harmonic.txt b/doc/improper_harmonic.txt
index a4d4716508..8561f3da46 100644
--- a/doc/improper_harmonic.txt
+++ b/doc/improper_harmonic.txt
@@ -79,7 +79,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]
 
 This improper style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the "Making
+MOLECULE package (which it is by default).  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.
 
 [Related commands:]
diff --git a/doc/improper_hybrid.html b/doc/improper_hybrid.html
index 3bbdf3710d..c0903b607f 100644
--- a/doc/improper_hybrid.html
+++ b/doc/improper_hybrid.html
@@ -58,7 +58,7 @@ types.
 <P><B>Restrictions:</B>
 </P>
 <P>This improper style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
 LAMMPS</A> section for more info on packages.
 </P>
 <P>Unlike other improper styles, the hybrid improper style does not store
diff --git a/doc/improper_hybrid.txt b/doc/improper_hybrid.txt
index 620b381717..8f7269b5c9 100644
--- a/doc/improper_hybrid.txt
+++ b/doc/improper_hybrid.txt
@@ -55,7 +55,7 @@ types.
 [Restrictions:]
 
 This improper style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the "Making
+MOLECULE package (which it is by default).  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.
 
 Unlike other improper styles, the hybrid improper style does not store
diff --git a/doc/improper_style.html b/doc/improper_style.html
index f4b110b693..c7deed3da6 100644
--- a/doc/improper_style.html
+++ b/doc/improper_style.html
@@ -82,7 +82,7 @@ links to the individual styles are given in the improper section of
 <P>Improper styles can only be set for atom_style choices that allow
 impropers to be defined.
 </P>
-<P>Most improper styles are part of the MOLECULAR package.  They are only
+<P>Most improper styles are part of the MOLECULE package.  They are only
 enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
 LAMMPS</A> section for more info on packages.
 The doc pages for individual improper potentials tell if it is part of
diff --git a/doc/improper_style.txt b/doc/improper_style.txt
index 04812f3e9d..5873e42e43 100644
--- a/doc/improper_style.txt
+++ b/doc/improper_style.txt
@@ -79,7 +79,7 @@ links to the individual styles are given in the improper section of
 Improper styles can only be set for atom_style choices that allow
 impropers to be defined.
 
-Most improper styles are part of the MOLECULAR package.  They are only
+Most improper styles are part of the MOLECULE package.  They are only
 enabled if LAMMPS was built with that package.  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.
 The doc pages for individual improper potentials tell if it is part of
diff --git a/doc/improper_umbrella.html b/doc/improper_umbrella.html
index cfd04f5744..2774452ae0 100644
--- a/doc/improper_umbrella.html
+++ b/doc/improper_umbrella.html
@@ -78,7 +78,7 @@ more instructions on how to use the accelerated styles effectively.
 <P><B>Restrictions:</B>
 </P>
 <P>This improper style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
 LAMMPS</A> section for more info on packages.
 </P>
 <P><B>Related commands:</B>
diff --git a/doc/improper_umbrella.txt b/doc/improper_umbrella.txt
index 9b24b963e5..2bbfd97519 100644
--- a/doc/improper_umbrella.txt
+++ b/doc/improper_umbrella.txt
@@ -74,7 +74,7 @@ more instructions on how to use the accelerated styles effectively.
 [Restrictions:]
 
 This improper style can only be used if LAMMPS was built with the
-MOLECULAR package (which it is by default).  See the "Making
+MOLECULE package (which it is by default).  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info on packages.
 
 [Related commands:]
-- 
GitLab


From 5e760dd3f2fb25648015e2e5d481ad41ae00e4b3 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 25 Feb 2015 22:09:29 +0000
Subject: [PATCH 282/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13165
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/neigh_modify.html | 17 ++++++++++-------
 doc/neigh_modify.txt  | 17 ++++++++++-------
 2 files changed, 20 insertions(+), 14 deletions(-)

diff --git a/doc/neigh_modify.html b/doc/neigh_modify.html
index f9445676ed..c2e60a0aca 100644
--- a/doc/neigh_modify.html
+++ b/doc/neigh_modify.html
@@ -62,16 +62,19 @@ neigh_modify exclude molecule rigid
 <P><B>Description:</B>
 </P>
 <P>This command sets parameters that affect the building and use of
-pairwise neighbor lists.
+pairwise neighbor lists.  Depending on what pair interactions and
+other commands are defined, a simulation may require one or more
+neighbor lists.
 </P>
 <P>The <I>every</I>, <I>delay</I>, <I>check</I>, and <I>once</I> options affect how often
 lists are built as a simulation runs.  The <I>delay</I> setting means never
-build a new list until at least N steps after the previous build.  The
-<I>every</I> setting means build the list every M steps (after the delay
-has passed).  If the <I>check</I> setting is <I>no</I>, the list is built on the
-1st step that satisfies the <I>delay</I> and <I>every</I> settings.  If the
-<I>check</I> setting is <I>yes</I>, then the list is only built on a particular
-step if some atom has moved more than half the skin distance
+build new lists until at least N steps after the previous build.  The
+<I>every</I> setting means build lists every M steps (after the delay has
+passed).  If the <I>check</I> setting is <I>no</I>, the lists are built on the
+first step that satisfies the <I>delay</I> and <I>every</I> settings.  If the
+<I>check</I> setting is <I>yes</I>, then the <I>every</I> and <I>delay</I> settings
+determine when a build may possibly be performed, but an actual build
+only occurs if some atom has moved more than half the skin distance
 (specified in the <A HREF = "neighbor.html">neighbor</A> command) since the last
 build.
 </P>
diff --git a/doc/neigh_modify.txt b/doc/neigh_modify.txt
index 2e862edcec..42aade146b 100644
--- a/doc/neigh_modify.txt
+++ b/doc/neigh_modify.txt
@@ -57,16 +57,19 @@ neigh_modify exclude molecule rigid :pre
 [Description:]
 
 This command sets parameters that affect the building and use of
-pairwise neighbor lists.
+pairwise neighbor lists.  Depending on what pair interactions and
+other commands are defined, a simulation may require one or more
+neighbor lists.
 
 The {every}, {delay}, {check}, and {once} options affect how often
 lists are built as a simulation runs.  The {delay} setting means never
-build a new list until at least N steps after the previous build.  The
-{every} setting means build the list every M steps (after the delay
-has passed).  If the {check} setting is {no}, the list is built on the
-1st step that satisfies the {delay} and {every} settings.  If the
-{check} setting is {yes}, then the list is only built on a particular
-step if some atom has moved more than half the skin distance
+build new lists until at least N steps after the previous build.  The
+{every} setting means build lists every M steps (after the delay has
+passed).  If the {check} setting is {no}, the lists are built on the
+first step that satisfies the {delay} and {every} settings.  If the
+{check} setting is {yes}, then the {every} and {delay} settings
+determine when a build may possibly be performed, but an actual build
+only occurs if some atom has moved more than half the skin distance
 (specified in the "neighbor"_neighbor.html command) since the last
 build.
 
-- 
GitLab


From 1a1b064e9d12199b10df51d3a00cb5ebadb1e62a Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 26 Feb 2015 21:13:18 +0000
Subject: [PATCH 283/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13166
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/compute_chunk_atom.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/compute_chunk_atom.cpp b/src/compute_chunk_atom.cpp
index 7197767b4a..e2bfc1cc27 100644
--- a/src/compute_chunk_atom.cpp
+++ b/src/compute_chunk_atom.cpp
@@ -1026,7 +1026,7 @@ void ComputeChunkAtom::idring(int n, char *cbuf)
 
 void ComputeChunkAtom::check_molecules()
 {
-  int *molecule = atom->molecule;
+  tagint *molecule = atom->molecule;
   int nlocal = atom->nlocal;
 
   int flag = 0;
-- 
GitLab


From 0c65dab76433b80d2b3717d95ab8b3b50db731c9 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 26 Feb 2015 21:13:29 +0000
Subject: [PATCH 284/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13167
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/atom_vec.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp
index 15388e3c5f..157e9c0969 100644
--- a/src/atom_vec.cpp
+++ b/src/atom_vec.cpp
@@ -349,7 +349,7 @@ void AtomVec::pack_improper(tagint **buf)
   if (newton_bond) {
     for (i = 0; i < nlocal; i++)
       for (j = 0; j < num_improper[i]; j++) {
-        buf[m][0] = improper_type[i][j];
+        buf[m][0] = MAX(improper_type[i][j],-improper_type[i][j]);
         buf[m][1] = improper_atom1[i][j];
         buf[m][2] = improper_atom2[i][j];
         buf[m][3] = improper_atom3[i][j];
@@ -360,7 +360,7 @@ void AtomVec::pack_improper(tagint **buf)
     for (i = 0; i < nlocal; i++)
       for (j = 0; j < num_improper[i]; j++)
         if (tag[i] == improper_atom2[i][j]) {
-          buf[m][0] = improper_type[i][j];
+          buf[m][0] = MAX(improper_type[i][j],-improper_type[i][j]);
           buf[m][1] = improper_atom1[i][j];
           buf[m][2] = improper_atom2[i][j];
           buf[m][3] = improper_atom3[i][j];
-- 
GitLab


From 472b4fd62b9a64240b30191f7cd6f850e0469234 Mon Sep 17 00:00:00 2001
From: pscrozi <pscrozi@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Sat, 28 Feb 2015 14:17:32 +0000
Subject: [PATCH 285/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13168
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MC/fix_atom_swap.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp
index 1192dd4776..37264fe185 100644
--- a/src/MC/fix_atom_swap.cpp
+++ b/src/MC/fix_atom_swap.cpp
@@ -739,6 +739,7 @@ void FixAtomSwap::write_restart(FILE *fp)
   int n = 0;
   double list[4];
   list[n++] = random_equal->state();
+  list[n++] = random_unequal->state();
   list[n++] = next_reneighbor;
 
   if (comm->me == 0) {
-- 
GitLab


From ee00c0f654115629bb9de70254d73d86e888a9a9 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Mar 2015 15:24:51 +0000
Subject: [PATCH 286/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13169
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/Makefile               |  2 +-
 src/QEQ/fix_qeq_slater.cpp |  4 +--
 src/QEQ/fix_qeq_slater.h   |  2 +-
 src/compute_chunk_atom.cpp |  4 +--
 src/compute_chunk_atom.h   |  2 +-
 src/pair_coul_streitz.cpp  | 34 ++++++++++-------------
 src/velocity.cpp           | 56 +++++++++++++++++++++++---------------
 7 files changed, 55 insertions(+), 49 deletions(-)

diff --git a/src/Makefile b/src/Makefile
index 6fafae1fd8..82d1182897 100755
--- a/src/Makefile
+++ b/src/Makefile
@@ -13,7 +13,7 @@ OBJ = 	$(SRC:.cpp=.o)
 
 # Package variables
 
-PACKAGE = asphere body class2 colloid dipole fld gpu granular kim \
+PACKAGE = asphere body class2 colloid coreshell dipole fld gpu granular kim \
 	  kokkos kspace manybody mc meam misc molecule mpiio opt peri poems \
 	  qeq reax replica rigid shock snap srd voronoi xtc
 
diff --git a/src/QEQ/fix_qeq_slater.cpp b/src/QEQ/fix_qeq_slater.cpp
index 95d0079fe0..36b3b2c65f 100644
--- a/src/QEQ/fix_qeq_slater.cpp
+++ b/src/QEQ/fix_qeq_slater.cpp
@@ -57,7 +57,7 @@ FixQEqSlater::FixQEqSlater(LAMMPS *lmp, int narg, char **arg) :
     } else error->all(FLERR,"Illegal fix qeq/slater command");
   }
 
-  if (streitz_flag) extract();
+  if (streitz_flag) extract_streitz();
 }
 
 /* ---------------------------------------------------------------------- */
@@ -88,7 +88,7 @@ void FixQEqSlater::init()
 
 /* ---------------------------------------------------------------------- */
 
-void FixQEqSlater::extract()
+void FixQEqSlater::extract_streitz()
 {
   int ntypes = atom->ntypes;
 
diff --git a/src/QEQ/fix_qeq_slater.h b/src/QEQ/fix_qeq_slater.h
index c0174ee7c1..5bb31cfde4 100644
--- a/src/QEQ/fix_qeq_slater.h
+++ b/src/QEQ/fix_qeq_slater.h
@@ -37,7 +37,7 @@ class FixQEqSlater : public FixQEq {
   void compute_H();
   double calculate_H(double, double, double, double, double &);
   double calculate_H_wolf(double, double, double, double, double &);
-  void extract();
+  void extract_streitz();
 
   class PairCoulStreitz *streitz;
 };
diff --git a/src/compute_chunk_atom.cpp b/src/compute_chunk_atom.cpp
index e2bfc1cc27..d83643b047 100644
--- a/src/compute_chunk_atom.cpp
+++ b/src/compute_chunk_atom.cpp
@@ -373,7 +373,7 @@ ComputeChunkAtom::ComputeChunkAtom(LAMMPS *lmp, int narg, char **arg) :
   id_fix = NULL;
   fixstore = NULL;
 
-  if (compress) hash = new std::map<int,int>();
+  if (compress) hash = new std::map<tagint,int>();
   else hash = NULL;
 
   maxvar = 0;
@@ -1010,7 +1010,7 @@ void ComputeChunkAtom::compress_chunk_ids()
 void ComputeChunkAtom::idring(int n, char *cbuf)
 {
   tagint *list = (tagint *) cbuf;
-  std::map<int,int> *hash = cptr->hash;
+  std::map<tagint,int> *hash = cptr->hash;
   for (int i = 0; i < n; i++) (*hash)[list[i]] = 0;
 }
 
diff --git a/src/compute_chunk_atom.h b/src/compute_chunk_atom.h
index 8f69735d92..aa42a1f0c4 100644
--- a/src/compute_chunk_atom.h
+++ b/src/compute_chunk_atom.h
@@ -86,7 +86,7 @@ class ComputeChunkAtom : public Compute {
 
   int molcheck;              // one-time check if all molecule atoms in chunk
   int *exclude;              // 1 if atom is not assigned to any chunk
-  std::map<int,int> *hash;   // store original chunks IDs before compression
+  std::map<tagint,int> *hash;   // store original chunks IDs before compression
 
   // static variable for ring communication callback to access class data
   // callback functions for ring communication
diff --git a/src/pair_coul_streitz.cpp b/src/pair_coul_streitz.cpp
index a715c1ebc8..f501be61cf 100644
--- a/src/pair_coul_streitz.cpp
+++ b/src/pair_coul_streitz.cpp
@@ -286,7 +286,7 @@ void PairCoulStreitz::read_file(char *file)
 
     // strip comment, skip line if blank
 
-    if (ptr = strchr(line,'#')) *ptr = '\0';
+    if ((ptr = strchr(line,'#'))) *ptr = '\0';
     nwords = atom->count_words(line);
     if (nwords == 0) continue;
 
@@ -305,7 +305,7 @@ void PairCoulStreitz::read_file(char *file)
       if (eof) break;
       MPI_Bcast(&n,1,MPI_INT,0,world);
       MPI_Bcast(line,n,MPI_CHAR,0,world);
-      if (ptr = strchr(line,'#')) *ptr = '\0';
+      if ((ptr = strchr(line,'#'))) *ptr = '\0';
       nwords = atom->count_words(line);
     }
 
@@ -316,7 +316,7 @@ void PairCoulStreitz::read_file(char *file)
 
     nwords = 0;
     words[nwords++] = strtok(line," \t\n\r\f");
-    while (words[nwords++] = strtok(NULL," \t\n\r\f")) continue;
+    while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
 
     // ielement = 1st args
 
@@ -355,7 +355,7 @@ void PairCoulStreitz::read_file(char *file)
 
 void PairCoulStreitz::setup()
 {
-  int i,j,k,m,n;
+  int i,m,n;
 
   // set elem2param 
 
@@ -391,29 +391,27 @@ void PairCoulStreitz::setup()
 void PairCoulStreitz::compute(int eflag, int vflag)
 {
   int i, j, ii, jj, inum, jnum;
-  int itag, jtag, itype, jtype, iparam_i,iparam_j;
+  int itype, jtype, iparam_i,iparam_j;
   int *ilist, *jlist, *numneigh, **firstneigh;
 
-  int *tag = atom->tag;
   int *type = atom->type;
   int nlocal = atom->nlocal;
   int newton_pair = force->newton_pair;
 
-  double xtmp, ytmp, ztmp, evdwl, ecoul, fpair;
+  double xtmp, ytmp, ztmp, ecoul, fpair;
   double qi, qj, selfion, r, rsq, delr[3];
-  double zei, zej, zi, zj, ci_jfi, dci_jfi, ci_fifj, dci_fifj; 
-  double prefactor, forcecoul, factor_coul;
+  double zei, zej, zj, ci_jfi, dci_jfi, ci_fifj, dci_fifj; 
+  double forcecoul, factor_coul;
 
   double **x = atom->x;
   double **f = atom->f;
   double *q = atom->q;
-  double qqrd2e = force->qqrd2e;
   double *special_coul = force->special_coul;
 
-  evdwl = ecoul = 0.0;
+  ecoul = 0.0;
   selfion = fpair = 0.0;
   ci_jfi = ci_fifj = dci_jfi = dci_fifj = 0.0;
-  prefactor = forcecoul = 0.0;
+  forcecoul = 0.0;
 
   if (eflag || vflag) ev_setup(eflag,vflag);
   else evflag = vflag_fdotr = vflag_atom = 0;
@@ -429,7 +427,6 @@ void PairCoulStreitz::compute(int eflag, int vflag)
 
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
-    itag = tag[i];
     xtmp = x[i][0];
     ytmp = x[i][1];
     ztmp = x[i][2];
@@ -437,7 +434,6 @@ void PairCoulStreitz::compute(int eflag, int vflag)
     iparam_i = elem2param[itype];
     qi = q[i];
     zei = params[iparam_i].zeta;
-    zi = params[iparam_i].zcore;
 
     // self energy: ionization + wolf sum
 
@@ -454,7 +450,6 @@ void PairCoulStreitz::compute(int eflag, int vflag)
       j = jlist[jj];
       j &= NEIGHMASK;
 
-      jtag = tag[j];
       jtype = map[type[j]];
       iparam_j = elem2param[jtype];
       qj = q[j];
@@ -505,7 +500,6 @@ void PairCoulStreitz::compute(int eflag, int vflag)
 
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
-    itag = tag[i];
     xtmp = x[i][0];
     ytmp = x[i][1];
     ztmp = x[i][2];
@@ -513,7 +507,6 @@ void PairCoulStreitz::compute(int eflag, int vflag)
     iparam_i = elem2param[itype];
     qi = q[i];
     zei = params[iparam_i].zeta;
-    zi = params[iparam_i].zcore;
 
     // self ionizition energy, only on i atom
 
@@ -529,7 +522,6 @@ void PairCoulStreitz::compute(int eflag, int vflag)
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
       j &= NEIGHMASK;
-      jtag = tag[j];
       jtype = map[type[j]];
       iparam_j = elem2param[jtype];
       qj = q[j];
@@ -587,6 +579,8 @@ double PairCoulStreitz::self(Param *param, double qi)
  if (kspacetype == 1) return 1.0*qi*(s1+qi*(0.50*s2 - qqrd2e*woself));
  
  if (kspacetype == 2) return 1.0*qi*(s1+qi*(0.50*s2));
+
+ return 0.0;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -673,8 +667,8 @@ void PairCoulStreitz::wolf_sum(double qi, double qj, double zj, double r,
   double derfcr = exp(-a*a*r*r);
   double erfcrc = erfc(a*rc);
 
-  double etmp1, etmp2, etmp3, etmp4;
-  double ftmp1, ftmp2, ftmp3, ftmp4;
+  double etmp1, etmp2, etmp3;
+  double ftmp1, ftmp2, ftmp3;
 
   etmp = etmp1 = etmp2 = etmp3 = 0.0;
   ftmp = ftmp1 = ftmp2 = ftmp3 = 0.0;
diff --git a/src/velocity.cpp b/src/velocity.cpp
index 0ea6b01673..ba1bc06bd0 100644
--- a/src/velocity.cpp
+++ b/src/velocity.cpp
@@ -98,6 +98,28 @@ void Velocity::command(int narg, char **arg)
   else if (style == RAMP) options(narg-8,&arg[8]);
   else if (style == ZERO) options(narg-3,&arg[3]);
 
+  // special cases where full init and border communication must be done first
+  // for CREATE/SET if compute temp/cs is used
+  // for ZERO if fix rigid/small is used
+  // b/c methods invoked in the compute/fix perform forward/reverse comm
+
+  int initcomm = 0;
+  if (style == ZERO && rfix >= 0 && 
+      strcmp(modify->fix[rfix]->style,"rigid/small") == 0) initcomm = 1;
+  if ((style == CREATE || style == SET) && temperature &&
+      strcmp(temperature->style,"temp/cs2") == 0) initcomm = 1;
+
+  if (initcomm) {
+    lmp->init();
+    if (domain->triclinic) domain->x2lamda(atom->nlocal);
+    domain->pbc();
+    domain->reset_box();
+    comm->setup();
+    comm->exchange();
+    comm->borders();
+    if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
+  }
+
   // initialize velocities based on style
   // create() invoked differently, so can be called externally
 
@@ -670,37 +692,27 @@ void Velocity::ramp(int narg, char **arg)
 
 /* ----------------------------------------------------------------------
    zero linear or angular momentum of a group
-   if using rigid/small requires init of entire system since
-      its methods perform forward/reverse comm,
-      comm::init needs neighbor::init needs pair::init needs kspace::init, etc
-      also requires setup_pre_neighbor call to setup bodies
 ------------------------------------------------------------------------- */
 
 void Velocity::zero(int narg, char **arg)
 {
   if (strcmp(arg[0],"linear") == 0) {
     if (rfix < 0) zero_momentum();
-    else {
-      if (strcmp(modify->fix[rfix]->style,"rigid/small") == 0) {
-        lmp->init();
-        modify->fix[rfix]->setup_pre_neighbor();
-        modify->fix[rfix]->zero_momentum();
-      } else if (strstr(modify->fix[rfix]->style,"rigid")) {
-        modify->fix[rfix]->zero_momentum();
-      } else error->all(FLERR,"Velocity rigid used with non-rigid fix-ID");
-    }
+    else if (strcmp(modify->fix[rfix]->style,"rigid/small") == 0) {
+      modify->fix[rfix]->setup_pre_neighbor();
+      modify->fix[rfix]->zero_momentum();
+    } else if (strstr(modify->fix[rfix]->style,"rigid")) {
+      modify->fix[rfix]->zero_momentum();
+    } else error->all(FLERR,"Velocity rigid used with non-rigid fix-ID");
 
   } else if (strcmp(arg[0],"angular") == 0) {
     if (rfix < 0) zero_rotation();
-    else {
-      if (strcmp(modify->fix[rfix]->style,"rigid/small") == 0) {
-        lmp->init();
-        modify->fix[rfix]->setup_pre_neighbor();
-        modify->fix[rfix]->zero_rotation();
-      } else if (strstr(modify->fix[rfix]->style,"rigid")) {
-        modify->fix[rfix]->zero_rotation();
-      } else error->all(FLERR,"Velocity rigid used with non-rigid fix-ID");
-    }
+    else if (strcmp(modify->fix[rfix]->style,"rigid/small") == 0) {
+      modify->fix[rfix]->setup_pre_neighbor();
+      modify->fix[rfix]->zero_rotation();
+    } else if (strstr(modify->fix[rfix]->style,"rigid")) {
+      modify->fix[rfix]->zero_rotation();
+    } else error->all(FLERR,"Velocity rigid used with non-rigid fix-ID");
 
   } else error->all(FLERR,"Illegal velocity command");
 }
-- 
GitLab


From b33a0164ded0fb30a9afd4b9d3c0b34ea3f27564 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Mar 2015 16:33:18 +0000
Subject: [PATCH 287/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13170
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/Makefile                  |   2 +-
 src/USER-MISC/fix_ttm_mod.cpp | 221 +++++++++++++++++++++-------------
 2 files changed, 136 insertions(+), 87 deletions(-)

diff --git a/src/Makefile b/src/Makefile
index 82d1182897..6fafae1fd8 100755
--- a/src/Makefile
+++ b/src/Makefile
@@ -13,7 +13,7 @@ OBJ = 	$(SRC:.cpp=.o)
 
 # Package variables
 
-PACKAGE = asphere body class2 colloid coreshell dipole fld gpu granular kim \
+PACKAGE = asphere body class2 colloid dipole fld gpu granular kim \
 	  kokkos kspace manybody mc meam misc molecule mpiio opt peri poems \
 	  qeq reax replica rigid shock snap srd voronoi xtc
 
diff --git a/src/USER-MISC/fix_ttm_mod.cpp b/src/USER-MISC/fix_ttm_mod.cpp
index dcbca2debc..d66e49d6a2 100644
--- a/src/USER-MISC/fix_ttm_mod.cpp
+++ b/src/USER-MISC/fix_ttm_mod.cpp
@@ -33,6 +33,7 @@
 #include "random_mars.h"
 #include "memory.h"
 #include "error.h"
+#include "citeme.h"
 #include "math_const.h"
 
 using namespace LAMMPS_NS;
@@ -41,11 +42,34 @@ using namespace MathConst;
 
 #define MAXLINE 1024
 
+static const char cite_fix_ttm_mod[] =
+  "fix ttm/mod command:\n\n"
+  "@article{Pisarev2014,\n"
+  "author = {Pisarev, V. V. and Starikov, S. V.},\n"
+  "title = {{Atomistic simulation of ion track formation in UO2.}},\n"
+  "journal = {J.~Phys.:~Condens.~Matter},\n"
+  "volume = {26},\n"
+  "number = {47},\n"
+  "pages = {475401},\n"
+  "year = {2014}\n"
+  "}\n\n"
+  "@article{Norman2013,\n"
+  "author = {Norman, G. E. and Starikov, S. V. and Stegailov, V. V. and Saitov, I. M. and Zhilyaev, P. A.},\n"
+  "title = {{Atomistic Modeling of Warm Dense Matter in the Two-Temperature State}},\n"
+  "journal = {Contrib.~Plasm.~Phys.},\n"
+  "number = {2},\n"
+  "volume = {53},\n"
+  "pages = {129--139},\n"
+  "year = {2013}\n"
+  "}\n\n";
+
 /* ---------------------------------------------------------------------- */
 
 FixTTMMod::FixTTMMod(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg)
 {
+  if (lmp->citeme) lmp->citeme->add(cite_fix_ttm_mod);
+  
   if (narg < 9) error->all(FLERR,"Illegal fix ttm/mod command");
   vector_flag = 1;
   size_vector = 2;
@@ -55,16 +79,16 @@ FixTTMMod::FixTTMMod(LAMMPS *lmp, int narg, char **arg) :
   restart_peratom = 1;
   restart_global = 1;
   seed = atoi(arg[3]);
-  nxnodes = atoi(arg[4]);
-  nynodes = atoi(arg[5]);
-  nznodes = atoi(arg[6]);
-  fpr = fopen(arg[7],"r");
+  fpr_2 = fopen(arg[4],"r");
+  nxnodes = atoi(arg[5]);
+  nynodes = atoi(arg[6]);
+  nznodes = atoi(arg[7]);
+  fpr = fopen(arg[8],"r");
   if (fpr == NULL) {
     char str[128];
     sprintf(str,"Cannot open file %s",arg[7]);
     error->one(FLERR,str);
   }
-  fpr_2 = fopen(arg[8],"r");
   if (fpr == NULL) {
     char str[128];
     sprintf(str,"Cannot open file %s",arg[8]);
@@ -233,6 +257,7 @@ FixTTMMod::FixTTMMod(LAMMPS *lmp, int narg, char **arg) :
   memory->create(sum_mass_vsq_all,nxnodes,nynodes,nznodes,
                  "ttm/mod:sum_mass_vsq_all");
   memory->create(T_electron_old,nxnodes,nynodes,nznodes,"ttm/mod:T_electron_old");
+  memory->create(T_electron_first,nxnodes,nynodes,nznodes,"ttm/mod:T_electron_first");
   memory->create(T_electron,nxnodes,nynodes,nznodes,"ttm/mod:T_electron");
   memory->create(net_energy_transfer,nxnodes,nynodes,nznodes,
                  "ttm/mod:net_energy_transfer");
@@ -585,89 +610,113 @@ void FixTTMMod::end_of_step()
   // required this MD step to maintain a stable explicit solve
   int num_inner_timesteps = 1;
   double inner_dt = update->dt;
-  double stability_criterion = 1.0 -
-    2.0*inner_dt/el_specific_heat *
-    (el_thermal_conductivity*(1.0/dx/dx + 1.0/dy/dy + 1.0/dz/dz));
-  if (stability_criterion < 0.0) {
-    inner_dt = 0.25*el_specific_heat /
-      (el_thermal_conductivity*(1.0/dx/dx + 1.0/dy/dy + 1.0/dz/dz));
-  }
-  num_inner_timesteps = static_cast<unsigned int>(update->dt/inner_dt) + 1;
-  inner_dt = update->dt/double(num_inner_timesteps);
-  if (num_inner_timesteps > 1000000)
-    error->warning(FLERR,"Too many inner timesteps in fix ttm",0);
-  for (int ith_inner_timestep = 0; ith_inner_timestep < num_inner_timesteps;
-       ith_inner_timestep++) {
-    for (int ixnode = 0; ixnode < nxnodes; ixnode++)
+  double stability_criterion = 0.0;
+  
+  for (int ixnode = 0; ixnode < nxnodes; ixnode++)
+	for (int iynode = 0; iynode < nynodes; iynode++)
+	  for (int iznode = 0; iznode < nznodes; iznode++)
+		T_electron_first[ixnode][iynode][iznode] =
+		  T_electron[ixnode][iynode][iznode];
+  do {
+	for (int ixnode = 0; ixnode < nxnodes; ixnode++)
       for (int iynode = 0; iynode < nynodes; iynode++)
         for (int iznode = 0; iznode < nznodes; iznode++)
-          T_electron_old[ixnode][iynode][iznode] =
-            T_electron[ixnode][iynode][iznode];
-    // compute new electron T profile
-    duration = duration + inner_dt;
-    for (int ixnode = 0; ixnode < nxnodes; ixnode++)
-      for (int iynode = 0; iynode < nynodes; iynode++)
-        for (int iznode = 0; iznode < nznodes; iznode++) {
-          int right_xnode = ixnode + 1;
-          int right_ynode = iynode + 1;
-          int right_znode = iznode + 1;
-          if (right_xnode == nxnodes) right_xnode = 0;
-          if (right_ynode == nynodes) right_ynode = 0;
-          if (right_znode == nznodes) right_znode = 0;
-          int left_xnode = ixnode - 1;
-          int left_ynode = iynode - 1;
-          int left_znode = iznode - 1;
-          if (left_xnode == -1) left_xnode = nxnodes - 1;
-          if (left_ynode == -1) left_ynode = nynodes - 1;
-          if (left_znode == -1) left_znode = nznodes - 1;
-          double skin_layer_d = double(skin_layer);
-          double ixnode_d = double(ixnode);
-          double surface_d = double(t_surface_l);
-          mult_factor = 0.0;
-          if (duration < width){
-            if (ixnode >= t_surface_l) mult_factor = (intensity/(dx*skin_layer_d))*exp((-1.0)*(ixnode_d - surface_d)/skin_layer_d);
-          }
-          if (ixnode < t_surface_l) net_energy_transfer_all[ixnode][iynode][iznode] = 0.0;
-          double cr_vac = 1;
-          if (T_electron_old[ixnode][iynode][iznode] == 0) cr_vac = 0;
-          double cr_v_l_x = 1;
-          if (T_electron_old[left_xnode][iynode][iznode] == 0) cr_v_l_x = 0;
-          double cr_v_r_x = 1;
-          if (T_electron_old[right_xnode][iynode][iznode] == 0) cr_v_r_x = 0;
-          double cr_v_l_y = 1;
-          if (T_electron_old[ixnode][left_ynode][iznode] == 0) cr_v_l_y = 0;
-          double cr_v_r_y = 1;
-          if (T_electron_old[ixnode][right_ynode][iznode] == 0) cr_v_r_y = 0;
-          double cr_v_l_z = 1;
-          if (T_electron_old[ixnode][iynode][left_znode] == 0) cr_v_l_z = 0;
-          double cr_v_r_z = 1;
-          if (T_electron_old[ixnode][iynode][right_znode] == 0) cr_v_r_z = 0;
-          if (cr_vac != 0) {
-            T_electron[ixnode][iynode][iznode] =
-              T_electron_old[ixnode][iynode][iznode] +
-              inner_dt/el_properties(T_electron_old[ixnode][iynode][iznode]).el_heat_capacity *
-              ((cr_v_r_x*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[right_xnode][iynode][iznode]/2.0).el_thermal_conductivity*
-                (T_electron_old[right_xnode][iynode][iznode]-T_electron_old[ixnode][iynode][iznode])/dx -
-                cr_v_l_x*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[left_xnode][iynode][iznode]/2.0).el_thermal_conductivity*
-                (T_electron_old[ixnode][iynode][iznode]-T_electron_old[left_xnode][iynode][iznode])/dx)/dx +
-               (cr_v_r_y*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[ixnode][right_ynode][iznode]/2.0).el_thermal_conductivity*
-                (T_electron_old[ixnode][right_ynode][iznode]-T_electron_old[ixnode][iynode][iznode])/dy -
-                cr_v_l_y*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[ixnode][left_ynode][iznode]/2.0).el_thermal_conductivity*
-                (T_electron_old[ixnode][iynode][iznode]-T_electron_old[ixnode][left_ynode][iznode])/dy)/dy +
-               (cr_v_r_z*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[ixnode][iynode][right_znode]/2.0).el_thermal_conductivity*
-                (T_electron_old[ixnode][iynode][right_znode]-T_electron_old[ixnode][iynode][iznode])/dz -
-                cr_v_l_z*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[ixnode][iynode][left_znode]/2.0).el_thermal_conductivity*
-                (T_electron_old[ixnode][iynode][iznode]-T_electron_old[ixnode][iynode][left_znode])/dz)/dz);
-            T_electron[ixnode][iynode][iznode]+=inner_dt/el_properties(T_electron[ixnode][iynode][iznode]).el_heat_capacity*
-              (mult_factor -
-               net_energy_transfer_all[ixnode][iynode][iznode]/del_vol);
-          }
-          else T_electron[ixnode][iynode][iznode] =
-                 T_electron_old[ixnode][iynode][iznode];
-          if ((T_electron[ixnode][iynode][iznode] > 0.0) && (T_electron[ixnode][iynode][iznode] < electron_temperature_min))
-            T_electron[ixnode][iynode][iznode] = T_electron[ixnode][iynode][iznode] + 0.5*(electron_temperature_min - T_electron[ixnode][iynode][iznode]);
-        }
-  }
+          T_electron[ixnode][iynode][iznode] =
+            T_electron_first[ixnode][iynode][iznode];
+	  
+	  stability_criterion = 1.0 -
+	    2.0*inner_dt/el_specific_heat *
+	    (el_thermal_conductivity*(1.0/dx/dx + 1.0/dy/dy + 1.0/dz/dz));
+	  if (stability_criterion < 0.0) {
+	    inner_dt = 0.25*el_specific_heat /
+	      (el_thermal_conductivity*(1.0/dx/dx + 1.0/dy/dy + 1.0/dz/dz));
+	  }
+	  num_inner_timesteps = static_cast<unsigned int>(update->dt/inner_dt) + 1;
+	  inner_dt = update->dt/double(num_inner_timesteps);
+	  if (num_inner_timesteps > 1000000)
+	    error->warning(FLERR,"Too many inner timesteps in fix ttm",0);
+	  for (int ith_inner_timestep = 0; ith_inner_timestep < num_inner_timesteps;
+	       ith_inner_timestep++) {
+	    for (int ixnode = 0; ixnode < nxnodes; ixnode++)
+	      for (int iynode = 0; iynode < nynodes; iynode++)
+	        for (int iznode = 0; iznode < nznodes; iznode++)
+	          T_electron_old[ixnode][iynode][iznode] =
+	            T_electron[ixnode][iynode][iznode];
+	    // compute new electron T profile
+	    duration = duration + inner_dt;
+	    for (int ixnode = 0; ixnode < nxnodes; ixnode++)
+	      for (int iynode = 0; iynode < nynodes; iynode++)
+	        for (int iznode = 0; iznode < nznodes; iznode++) {
+	          int right_xnode = ixnode + 1;
+	          int right_ynode = iynode + 1;
+	          int right_znode = iznode + 1;
+	          if (right_xnode == nxnodes) right_xnode = 0;
+	          if (right_ynode == nynodes) right_ynode = 0;
+	          if (right_znode == nznodes) right_znode = 0;
+	          int left_xnode = ixnode - 1;
+	          int left_ynode = iynode - 1;
+	          int left_znode = iznode - 1;
+	          if (left_xnode == -1) left_xnode = nxnodes - 1;
+	          if (left_ynode == -1) left_ynode = nynodes - 1;
+	          if (left_znode == -1) left_znode = nznodes - 1;
+	          double skin_layer_d = double(skin_layer);
+	          double ixnode_d = double(ixnode);
+	          double surface_d = double(t_surface_l);
+	          mult_factor = 0.0;
+	          if (duration < width){
+	            if (ixnode >= t_surface_l) mult_factor = (intensity/(dx*skin_layer_d))*exp((-1.0)*(ixnode_d - surface_d)/skin_layer_d);
+	          }
+	          if (ixnode < t_surface_l) net_energy_transfer_all[ixnode][iynode][iznode] = 0.0;
+	          double cr_vac = 1;
+	          if (T_electron_old[ixnode][iynode][iznode] == 0) cr_vac = 0;
+	          double cr_v_l_x = 1;
+	          if (T_electron_old[left_xnode][iynode][iznode] == 0) cr_v_l_x = 0;
+	          double cr_v_r_x = 1;
+	          if (T_electron_old[right_xnode][iynode][iznode] == 0) cr_v_r_x = 0;
+	          double cr_v_l_y = 1;
+	          if (T_electron_old[ixnode][left_ynode][iznode] == 0) cr_v_l_y = 0;
+	          double cr_v_r_y = 1;
+	          if (T_electron_old[ixnode][right_ynode][iznode] == 0) cr_v_r_y = 0;
+	          double cr_v_l_z = 1;
+	          if (T_electron_old[ixnode][iynode][left_znode] == 0) cr_v_l_z = 0;
+	          double cr_v_r_z = 1;
+	          if (T_electron_old[ixnode][iynode][right_znode] == 0) cr_v_r_z = 0;
+	          if (cr_vac != 0) {
+	            T_electron[ixnode][iynode][iznode] =
+	              T_electron_old[ixnode][iynode][iznode] +
+	              inner_dt/el_properties(T_electron_old[ixnode][iynode][iznode]).el_heat_capacity *
+	              ((cr_v_r_x*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[right_xnode][iynode][iznode]/2.0).el_thermal_conductivity*
+	                (T_electron_old[right_xnode][iynode][iznode]-T_electron_old[ixnode][iynode][iznode])/dx -
+	                cr_v_l_x*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[left_xnode][iynode][iznode]/2.0).el_thermal_conductivity*
+	                (T_electron_old[ixnode][iynode][iznode]-T_electron_old[left_xnode][iynode][iznode])/dx)/dx +
+	               (cr_v_r_y*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[ixnode][right_ynode][iznode]/2.0).el_thermal_conductivity*
+	                (T_electron_old[ixnode][right_ynode][iznode]-T_electron_old[ixnode][iynode][iznode])/dy -
+	                cr_v_l_y*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[ixnode][left_ynode][iznode]/2.0).el_thermal_conductivity*
+	                (T_electron_old[ixnode][iynode][iznode]-T_electron_old[ixnode][left_ynode][iznode])/dy)/dy +
+	               (cr_v_r_z*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[ixnode][iynode][right_znode]/2.0).el_thermal_conductivity*
+	                (T_electron_old[ixnode][iynode][right_znode]-T_electron_old[ixnode][iynode][iznode])/dz -
+	                cr_v_l_z*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[ixnode][iynode][left_znode]/2.0).el_thermal_conductivity*
+	                (T_electron_old[ixnode][iynode][iznode]-T_electron_old[ixnode][iynode][left_znode])/dz)/dz);
+	            T_electron[ixnode][iynode][iznode]+=inner_dt/el_properties(T_electron[ixnode][iynode][iznode]).el_heat_capacity*
+	              (mult_factor -
+	               net_energy_transfer_all[ixnode][iynode][iznode]/del_vol);
+	          }
+	          else T_electron[ixnode][iynode][iznode] =
+	                 T_electron_old[ixnode][iynode][iznode];
+	          if ((T_electron[ixnode][iynode][iznode] > 0.0) && (T_electron[ixnode][iynode][iznode] < electron_temperature_min))
+	            T_electron[ixnode][iynode][iznode] = T_electron[ixnode][iynode][iznode] + 0.5*(electron_temperature_min - T_electron[ixnode][iynode][iznode]);
+	          
+	          if (el_properties(T_electron[ixnode][iynode][iznode]).el_thermal_conductivity > el_thermal_conductivity)
+	            el_thermal_conductivity = el_properties(T_electron[ixnode][iynode][iznode]).el_thermal_conductivity;
+	          if ((T_electron[ixnode][iynode][iznode] > 0.0) && (el_properties(T_electron[ixnode][iynode][iznode]).el_heat_capacity < el_specific_heat))
+                el_specific_heat = el_properties(T_electron[ixnode][iynode][iznode]).el_heat_capacity;
+	        }
+	  }
+	  stability_criterion = 1.0 -
+	    2.0*inner_dt/el_specific_heat *
+	    (el_thermal_conductivity*(1.0/dx/dx + 1.0/dy/dy + 1.0/dz/dz));
+	    	  
+	} while (stability_criterion < 0.0);
   // output nodal temperatures for current timestep
   if ((nfileevery) && !(update->ntimestep % nfileevery)) {
     // compute atomic Ta for each grid point
-- 
GitLab


From 68ef75c74e26c9f9e3809a7047c6c8d0f5101ec9 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Mar 2015 17:30:20 +0000
Subject: [PATCH 288/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13171
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_start.html | 9 +++++----
 doc/Section_start.txt  | 9 +++++----
 2 files changed, 10 insertions(+), 8 deletions(-)

diff --git a/doc/Section_start.html b/doc/Section_start.html
index 06e22f8b92..98e33fc5f7 100644
--- a/doc/Section_start.html
+++ b/doc/Section_start.html
@@ -377,10 +377,11 @@ need to build the STUBS library for your platform before making LAMMPS
 itself.  Note that if you are building with src/MAKE/Makefile.serial,
 e.g. by typing "make serial", then the STUBS library is built for you.
 </P>
-<P>To build the STUBS library from the src directory, type "make stubs",
-or from the src/STUBS dir, type "make".  This should create a
-libmpi_stubs.a file suitable for linking to LAMMPS.  If the build
-fails, you will need to edit the STUBS/Makefile for your platform.
+<P>To build the STUBS library from the src directory, type "make
+mpi-stubs", or from the src/STUBS dir, type "make".  This should
+create a libmpi_stubs.a file suitable for linking to LAMMPS.  If the
+build fails, you will need to edit the STUBS/Makefile for your
+platform.
 </P>
 <P>The file STUBS/mpi.c provides a CPU timer function called MPI_Wtime()
 that calls gettimeofday() .  If your system doesn't support
diff --git a/doc/Section_start.txt b/doc/Section_start.txt
index 8f9071860d..544004e8de 100644
--- a/doc/Section_start.txt
+++ b/doc/Section_start.txt
@@ -371,10 +371,11 @@ need to build the STUBS library for your platform before making LAMMPS
 itself.  Note that if you are building with src/MAKE/Makefile.serial,
 e.g. by typing "make serial", then the STUBS library is built for you.
 
-To build the STUBS library from the src directory, type "make stubs",
-or from the src/STUBS dir, type "make".  This should create a
-libmpi_stubs.a file suitable for linking to LAMMPS.  If the build
-fails, you will need to edit the STUBS/Makefile for your platform.
+To build the STUBS library from the src directory, type "make
+mpi-stubs", or from the src/STUBS dir, type "make".  This should
+create a libmpi_stubs.a file suitable for linking to LAMMPS.  If the
+build fails, you will need to edit the STUBS/Makefile for your
+platform.
 
 The file STUBS/mpi.c provides a CPU timer function called MPI_Wtime()
 that calls gettimeofday() .  If your system doesn't support
-- 
GitLab


From ed6ef330070f72272e11a29011325cb1fc99a760 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Mar 2015 17:30:27 +0000
Subject: [PATCH 289/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13172
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/Makefile | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/Makefile b/src/Makefile
index 6fafae1fd8..3c4be1c991 100755
--- a/src/Makefile
+++ b/src/Makefile
@@ -46,7 +46,7 @@ help:
 	@echo 'make -f Makefile.lib machine      build LAMMPS as static library for machine'
 	@echo 'make -f Makefile.shlib machine    build LAMMPS as shared library for machine'
 	@echo 'make -f Makefile.list machine     build LAMMPS from explicit list of files'
-	@echo 'make stubs               build dummy MPI library in STUBS'
+	@echo 'make mpi-stubs           build dummy MPI library in STUBS'
 	@echo 'make install-python      install LAMMPS wrapper in Python'
 	@echo 'make tar                 create lmp_src.tar.gz of src dir and packages'
 	@echo ''
@@ -94,7 +94,7 @@ help:
 
 .DEFAULT:
 	@if [ $@ = "serial" -a ! -f STUBS/libmpi_stubs.a ]; \
-	  then $(MAKE) stubs; fi
+	  then $(MAKE) mpi-stubs; fi
 	@test -f MAKE/Makefile.$@ -o -f MAKE/OPTIONS/Makefile.$@ -o \
 	  -f MAKE/MACHINES/Makefile.$@ -o -f MAKE/MINE/Makefile.$@
 	@if [ ! -d Obj_$@ ]; then mkdir Obj_$@; fi
@@ -144,7 +144,7 @@ makelist:
 
 # Make MPI STUBS library
 
-stubs:
+mpi-stubs:
 	@cd STUBS; $(MAKE) clean; $(MAKE)
 
 # install LAMMPS shared lib and Python wrapper for Python usage
-- 
GitLab


From 1403acd5013f1877a160479ea3c28b2c855743a4 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Mar 2015 21:46:10 +0000
Subject: [PATCH 290/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13173
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-INTEL/fix_intel.cpp            |  18 +-
 src/USER-INTEL/fix_intel.h              |  12 +-
 src/USER-INTEL/intel_buffers.cpp        |  97 +++-
 src/USER-INTEL/intel_buffers.h          |  32 +-
 src/USER-INTEL/intel_preprocess.h       |  46 +-
 src/USER-INTEL/neigh_half_bin_intel.cpp | 435 ++++++++++++++-
 src/USER-INTEL/pair_sw_intel.cpp        | 703 ++++++++++++++++++++++++
 src/USER-INTEL/pair_sw_intel.h          | 111 ++++
 8 files changed, 1414 insertions(+), 40 deletions(-)
 create mode 100755 src/USER-INTEL/pair_sw_intel.cpp
 create mode 100755 src/USER-INTEL/pair_sw_intel.h

diff --git a/src/USER-INTEL/fix_intel.cpp b/src/USER-INTEL/fix_intel.cpp
index cd63199095..c0847a8bf1 100644
--- a/src/USER-INTEL/fix_intel.cpp
+++ b/src/USER-INTEL/fix_intel.cpp
@@ -177,7 +177,7 @@ FixIntel::FixIntel(LAMMPS *lmp, int narg, char **arg) :  Fix(lmp, narg, arg)
   // set OpenMP threads
   // nomp is user setting, default = 0
   
-#if defined(_OPENMP)
+  #if defined(_OPENMP)
   if (nomp != 0) {
     omp_set_num_threads(nomp);
     comm->nthreads = nomp;
@@ -187,7 +187,7 @@ FixIntel::FixIntel(LAMMPS *lmp, int narg, char **arg) :  Fix(lmp, narg, arg)
     nthreads = omp_get_num_threads();
     comm->nthreads = nthreads;
   }
-#endif
+  #endif
 
   // set offload params
 
@@ -357,17 +357,23 @@ void FixIntel::pair_init_check()
     #endif
   }
 
+  int need_tag = 0;
+  if (atom->molecular) need_tag = 1;
+
   // Clear buffers used for pair style
   char kmode[80];
   if (_precision_mode == PREC_MODE_SINGLE) {
     strcpy(kmode, "single");
     get_single_buffers()->free_all_nbor_buffers();
+    get_single_buffers()->need_tag(need_tag);
   } else if (_precision_mode == PREC_MODE_MIXED) {
     strcpy(kmode, "mixed");
     get_mixed_buffers()->free_all_nbor_buffers();
+    get_mixed_buffers()->need_tag(need_tag);
   } else {
     strcpy(kmode, "double");
     get_double_buffers()->free_all_nbor_buffers();
+    get_double_buffers()->need_tag(need_tag);
   }
 
   #ifdef _LMP_INTEL_OFFLOAD
@@ -730,16 +736,16 @@ int FixIntel::set_host_affinity(const int nomp)
     int pragma_size = 1024;
     buf1 = (float*) malloc(sizeof(float)*pragma_size);
 
-    #pragma offload target (mic:0) \
+    #pragma offload target (mic:0) mandatory \
       in(buf1:length(pragma_size) alloc_if(1) free_if(0))	\
       signal(&sig1)
-    {}
+    { buf1[0] = 0.0; }
     #pragma offload_wait target(mic:0) wait(&sig1)
 
-    #pragma offload target (mic:0) \
+    #pragma offload target (mic:0) mandatory \
       out(buf1:length(pragma_size) alloc_if(0) free_if(1))	\
       signal(&sig2)
-    {}
+    { buf1[0] = 1.0; }
     #pragma offload_wait target(mic:0) wait(&sig2)
     free(buf1);
 
diff --git a/src/USER-INTEL/fix_intel.h b/src/USER-INTEL/fix_intel.h
index f7d985b704..cbb0051594 100644
--- a/src/USER-INTEL/fix_intel.h
+++ b/src/USER-INTEL/fix_intel.h
@@ -366,11 +366,12 @@ void FixIntel::add_oresults(const ft * _noalias const f_in,
       lmp_ft * _noalias const tor = (lmp_ft *) lmp->atom->torque[0] +
 	out_offset;
       if (eatom) {
+	double * _noalias const lmp_eatom = force->pair->eatom + out_offset;
         for (int i = ifrom; i < ito; i++) {
           f[i].x += f_in[ii].x;
           f[i].y += f_in[ii].y;
           f[i].z += f_in[ii].z;
-          force->pair->eatom[i] += f_in[ii].w;
+          lmp_eatom[i] += f_in[ii].w;
           tor[i].x += f_in[ii+1].x;
           tor[i].y += f_in[ii+1].y;
           tor[i].z += f_in[ii+1].z;
@@ -389,11 +390,12 @@ void FixIntel::add_oresults(const ft * _noalias const f_in,
       }
     } else {
       if (eatom) {
+	double * _noalias const lmp_eatom = force->pair->eatom + out_offset;
         for (int i = ifrom; i < ito; i++) {
           f[i].x += f_in[i].x;
           f[i].y += f_in[i].y;
           f[i].z += f_in[i].z;
-          force->pair->eatom[i] += f_in[i].w;
+          lmp_eatom[i] += f_in[i].w;
         }
       } else {
         for (int i = ifrom; i < ito; i++) {
@@ -478,7 +480,11 @@ void FixIntel::add_off_results(const ft * _noalias const f_in,
 
   start_watch(TIME_OFFLOAD_WAIT);
   #ifdef _LMP_INTEL_OFFLOAD
-  #pragma offload_wait target(mic:_cop) wait(f_in)
+  if (neighbor->ago == 0) {
+    #pragma offload_wait target(mic:_cop) wait(atom->tag, f_in)
+  } else {
+    #pragma offload_wait target(mic:_cop) wait(f_in)
+  }
   #endif
   double wait_time = stop_watch(TIME_OFFLOAD_WAIT);
 
diff --git a/src/USER-INTEL/intel_buffers.cpp b/src/USER-INTEL/intel_buffers.cpp
index 2f9a39d2f2..e430a1ebc4 100644
--- a/src/USER-INTEL/intel_buffers.cpp
+++ b/src/USER-INTEL/intel_buffers.cpp
@@ -27,6 +27,7 @@ IntelBuffers<flt_t, acc_t>::IntelBuffers(class LAMMPS *lmp_in) :
   _list_alloc_atoms = 0;
   _ntypes = 0;
   _off_map_maxlocal = 0;
+  _ccachex = 0;
   #ifdef _LMP_INTEL_OFFLOAD
   _separate_buffers = 0;
   _off_f = 0;
@@ -35,6 +36,7 @@ IntelBuffers<flt_t, acc_t>::IntelBuffers(class LAMMPS *lmp_in) :
   _off_map_maxhead = 0;
   _off_list_alloc = false;
   _off_threads = 0;
+  _off_ccache = 0;
   #endif
 }
 
@@ -45,6 +47,7 @@ IntelBuffers<flt_t, acc_t>::~IntelBuffers()
 {
   free_buffers();
   free_all_nbor_buffers();
+  free_ccache();
   set_ntypes(0);
 }
 
@@ -196,14 +199,16 @@ void IntelBuffers<flt_t, acc_t>::_grow_nmax()
     nspecial = lmp->atom->nspecial[0];
     special_length = size * lmp->atom->maxspecial;
     nspecial_length = size * 3;
-    tag_length = size;
   } else {
     special = &_special_holder;
     nspecial = &_nspecial_holder;
     special_length = 1;
     nspecial_length = 1;
-    tag_length = 1;
   }
+  if (_need_tag)
+    tag_length = size;
+  else
+    tag_length = 1;
   int *tag = lmp->atom->tag;
   int *bins = lmp->neighbor->bins;
   #pragma offload_transfer target(mic:_cop) \
@@ -337,8 +342,8 @@ void IntelBuffers<flt_t, acc_t>::free_nbor_list()
 
 template <class flt_t, class acc_t>
 void IntelBuffers<flt_t, acc_t>::_grow_nbor_list(NeighList *list, 
-						 const int nlocal,
-						 const int offload_end)
+                                                 const int nlocal,
+                                                 const int offload_end)
 {
   free_nbor_list();
   _list_alloc_atoms = 1.10 * nlocal;
@@ -353,8 +358,8 @@ void IntelBuffers<flt_t, acc_t>::_grow_nbor_list(NeighList *list,
     if (special_flag != NULL && list_alloc != NULL) {
       #pragma offload_transfer target(mic:_cop) \
         in(special_flag:length(4) alloc_if(1) free_if(0)) \
-	in(stencil:length(list->maxstencil) alloc_if(1) free_if(0)) \
-	nocopy(list_alloc:length(list_alloc_size) alloc_if(1) free_if(0))
+        in(stencil:length(list->maxstencil) alloc_if(1) free_if(0)) \
+        nocopy(list_alloc:length(list_alloc_size) alloc_if(1) free_if(0))
       _off_map_stencil = stencil;
       _off_list_alloc = true;
     }
@@ -378,6 +383,86 @@ void IntelBuffers<flt_t, acc_t>::_grow_stencil(NeighList *list)
 
 /* ---------------------------------------------------------------------- */
 
+template <class flt_t, class acc_t>
+void IntelBuffers<flt_t, acc_t>::free_ccache()
+{
+  if (_ccachex) {
+    flt_t *ccachex = _ccachex;
+    flt_t *ccachey = _ccachey;
+    flt_t *ccachez = _ccachez;
+    flt_t *ccachew = _ccachew;
+    int *ccachei = _ccachei;
+    int *ccachej = _ccachej;
+
+    #ifdef _LMP_INTEL_OFFLOAD
+    if (_off_ccache) {
+      #pragma offload_transfer target(mic:_cop) \
+        nocopy(ccachex,ccachey,ccachez,ccachew:alloc_if(0) free_if(1)) \
+        nocopy(ccachei,ccachej:alloc_if(0) free_if(1))
+    }
+    _off_ccache = 0;
+    #endif
+
+    lmp->memory->destroy(ccachex);
+    lmp->memory->destroy(ccachey);
+    lmp->memory->destroy(ccachez);
+    lmp->memory->destroy(ccachew);
+    lmp->memory->destroy(ccachei);
+    lmp->memory->destroy(ccachej);
+
+    _ccachex = 0;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template <class flt_t, class acc_t>
+void IntelBuffers<flt_t, acc_t>::grow_ccache(const int off_flag,
+                                           const int nthreads)
+{
+  #ifdef _LMP_INTEL_OFFLOAD
+  if (_ccachex && off_flag && _off_ccache == 0)
+    free_ccache();
+  #endif
+  if (_ccachex)
+    return;
+
+  const int nsize = get_max_nbors();
+  int esize = MIN(sizeof(int), sizeof(flt_t));
+  IP_PRE_get_stride(_ccache_stride, nsize, esize, 0);
+  int nt = MAX(nthreads, _off_threads);
+  const int vsize = _ccache_stride * nt;
+
+  lmp->memory->create(_ccachex, vsize , "_ccachex");
+  lmp->memory->create(_ccachey, vsize, "_ccachey");
+  lmp->memory->create(_ccachez, vsize, "_ccachez");
+  lmp->memory->create(_ccachew, vsize, "_ccachew");
+  lmp->memory->create(_ccachei, vsize, "_ccachei");
+  lmp->memory->create(_ccachej, vsize, "_ccachej");
+
+  #ifdef _LMP_INTEL_OFFLOAD
+  if (off_flag) {
+    flt_t *ccachex = _ccachex;
+    flt_t *ccachey = _ccachey;
+    flt_t *ccachez = _ccachez;
+    flt_t *ccachew = _ccachew;
+    int *ccachei = _ccachei;
+    int *ccachej = _ccachej;
+
+    if (ccachex != NULL && ccachey !=NULL && ccachez != NULL && 
+	ccachew != NULL && ccachei != NULL && ccachej !=NULL) {
+      #pragma offload_transfer target(mic:_cop) \
+        nocopy(ccachex,ccachey:length(vsize) alloc_if(1) free_if(0)) \
+        nocopy(ccachez,ccachew:length(vsize) alloc_if(1) free_if(0)) \
+        nocopy(ccachei,ccachej:length(vsize) alloc_if(1) free_if(0))
+    }
+    _off_ccache = 1;
+  }
+  #endif
+}
+
+/* ---------------------------------------------------------------------- */
+
 template <class flt_t, class acc_t>
 void IntelBuffers<flt_t, acc_t>::set_ntypes(const int ntypes)
 {
diff --git a/src/USER-INTEL/intel_buffers.h b/src/USER-INTEL/intel_buffers.h
index 19f10f9559..91dbb790ca 100644
--- a/src/USER-INTEL/intel_buffers.h
+++ b/src/USER-INTEL/intel_buffers.h
@@ -49,7 +49,14 @@ class IntelBuffers {
   inline int get_stride(int nall) {
     int stride;
     IP_PRE_get_stride(stride, nall, sizeof(vec3_acc_t), 
-			 lmp->atom->torque);
+                         lmp->atom->torque);
+    return stride;
+  }
+
+  template <class stype>
+  inline int get_scalar_stride(const int n) {
+    int stride;
+    IP_PRE_get_stride(stride, n, sizeof(stype), 0);
     return stride;
   }
 
@@ -103,6 +110,16 @@ class IntelBuffers {
     #endif
   }
 
+  void free_ccache();
+  void grow_ccache(const int off_flag, const int nthreads);
+  inline int ccache_stride() { return _ccache_stride; }
+  inline flt_t * get_ccachex() { return _ccachex; }
+  inline flt_t * get_ccachey() { return _ccachey; }
+  inline flt_t * get_ccachez() { return _ccachez; }
+  inline flt_t * get_ccachew() { return _ccachew; }
+  inline int * get_ccachei() { return _ccachei; }
+  inline int * get_ccachej() { return _ccachej; }
+
   inline int get_max_nbors() {
     int mn = lmp->neighbor->oneatom * sizeof(int) /
         (INTEL_ONEATOM_FACTOR * INTEL_DATA_ALIGN);
@@ -232,6 +249,12 @@ class IntelBuffers {
 	     used_ghost * sizeof(flt_t));
     }
   }
+
+  inline int need_tag() { return _need_tag; }
+  inline void need_tag(const int nt) { _need_tag = nt; }
+  #else
+  inline int need_tag() { return 0; }
+  inline void need_tag(const int nt) { }
   #endif
 
   double memory_usage(const int nthreads);
@@ -255,17 +278,22 @@ class IntelBuffers {
   flt_t **_cutneighsq;
   int _ntypes;
 
+  int _ccache_stride;
+  flt_t *_ccachex, *_ccachey, *_ccachez, *_ccachew;
+  int *_ccachei, *_ccachej;
+
   #ifdef _LMP_INTEL_OFFLOAD
   int _separate_buffers;
   atom_t *_host_x;
   flt_t *_host_q;
   quat_t *_host_quat;
   vec3_acc_t *_off_f;
-  int _off_map_nmax, _off_map_maxhead, _cop;
+  int _off_map_nmax, _off_map_maxhead, _cop, _off_ccache;
   int *_off_map_ilist;
   int *_off_map_stencil, *_off_map_special, *_off_map_nspecial, *_off_map_tag;
   int *_off_map_binhead, *_off_map_bins, *_off_map_numneigh;
   bool _off_list_alloc;
+  int _need_tag;
   #endif
   
   int _buf_size, _buf_local_size;
diff --git a/src/USER-INTEL/intel_preprocess.h b/src/USER-INTEL/intel_preprocess.h
index 9dfb3a20e0..44534e1324 100644
--- a/src/USER-INTEL/intel_preprocess.h
+++ b/src/USER-INTEL/intel_preprocess.h
@@ -247,7 +247,7 @@ inline double MIC_Wtime() {
       nall = nlocal + nghost;						\
       separate_flag--;							\
       int flength;							\
-      if (NEWTON_PAIR) flength = nall;					\
+      if (newton) flength = nall;					\
       else flength = nlocal;						\
       IP_PRE_get_stride(f_stride, flength, sizeof(FORCE_T),		\
 			   separate_flag);				\
@@ -302,16 +302,40 @@ inline double MIC_Wtime() {
 
 #endif
 
-#define IP_PRE_ev_tally_nbor(vflag, ev_pre, fpair, delx, dely, delz)	\
-{									\
-  if (vflag == 1) {							\
-    sv0 += ev_pre * delx * delx * fpair;				\
-    sv1 += ev_pre * dely * dely * fpair;				\
-    sv2 += ev_pre * delz * delz * fpair;				\
-    sv3 += ev_pre * delx * dely * fpair;				\
-    sv4 += ev_pre * delx * delz * fpair;				\
-    sv5 += ev_pre * dely * delz * fpair;				\
-  }									\
+#define IP_PRE_ev_tally_nbor(vflag, ev_pre, fpair, delx, dely, delz)    \
+{                                                                       \
+  if (vflag == 1) {                                                     \
+    sv0 += ev_pre * delx * delx * fpair;                                \
+    sv1 += ev_pre * dely * dely * fpair;                                \
+    sv2 += ev_pre * delz * delz * fpair;                                \
+    sv3 += ev_pre * delx * dely * fpair;                                \
+    sv4 += ev_pre * delx * delz * fpair;                                \
+    sv5 += ev_pre * dely * delz * fpair;                                \
+  }                                                                     \
+}
+
+#define IP_PRE_ev_tally_nbor3(vflag, fj, fk, delx, dely, delz, delr2)	\
+{                                                                       \
+  if (vflag == 1) {                                                     \
+    sv0 += delx * fj[0] + delr2[0] * fk[0];                             \
+    sv1 += dely * fj[1] + delr2[1] * fk[1];				\
+    sv2 += delz * fj[2] + delr2[2] * fk[2];				\
+    sv3 += delx * fj[1] + delr2[0] * fk[1];				\
+    sv4 += delx * fj[2] + delr2[0] * fk[2];				\
+    sv5 += dely * fj[2] + delr2[1] * fk[2];				\
+  }                                                                     \
+}
+
+#define IP_PRE_ev_tally_nbor3v(vflag, fj0, fj1, fj2, delx, dely, delz)  \
+{                                                                       \
+  if (vflag == 1) {                                                     \
+    sv0 += delx * fj0;							\
+    sv1 += dely * fj1;							\
+    sv2 += delz * fj2;							\
+    sv3 += delx * fj1;							\
+    sv4 += delx * fj2;							\
+    sv5 += dely * fj2;							\
+  }                                                                     \
 }
 
 #define IP_PRE_ev_tally_atom(evflag, eflag, vflag, f, fwtmp)    	\
diff --git a/src/USER-INTEL/neigh_half_bin_intel.cpp b/src/USER-INTEL/neigh_half_bin_intel.cpp
index f4ca6b3a1e..6c3cfc1961 100644
--- a/src/USER-INTEL/neigh_half_bin_intel.cpp
+++ b/src/USER-INTEL/neigh_half_bin_intel.cpp
@@ -203,16 +203,15 @@ void Neighbor::hbnni(const int offload, NeighList *list, void *buffers_in,
   const int molecular = atom->molecular;
   int *ns = NULL;
   tagint *s = NULL;
-  int tag_size, special_size;
+  int tag_size = 0, special_size;
+  if (buffers->need_tag()) tag_size = nall;
   if (molecular) {
     s = atom->special[0];
     ns = atom->nspecial[0];
-    tag_size = nall;
     special_size = aend;
   } else {
     s = &buffers->_special_holder;
     ns = &buffers->_nspecial_holder;
-    tag_size = 0;
     special_size = 0;
   }
   const tagint * _noalias const special = s;
@@ -286,7 +285,7 @@ void Neighbor::hbnni(const int offload, NeighList *list, void *buffers_in,
     in(separate_buffers, astart, aend, nlocal, molecular, ntypes) \
     out(overflow:length(5) alloc_if(0) free_if(0)) \
     out(timer_compute:length(1) alloc_if(0) free_if(0)) \
-    signal(numneigh)
+    signal(tag)
   #endif
   {
     #ifdef __MIC__
@@ -604,16 +603,15 @@ void Neighbor::hbni(const int offload, NeighList *list, void *buffers_in,
   const int molecular = atom->molecular;
   int *ns = NULL;
   tagint *s = NULL;
-  int tag_size, special_size;
+  int tag_size = 0, special_size;
+  if (buffers->need_tag()) tag_size = e_nall;
   if (molecular) {
     s = atom->special[0];
     ns = atom->nspecial[0];
-    tag_size = e_nall;
     special_size = aend;
   } else {
     s = &buffers->_special_holder;
     ns = &buffers->_nspecial_holder;
-    tag_size = 0;
     special_size = 0;
   }
   const tagint * _noalias const special = s;
@@ -687,7 +685,7 @@ void Neighbor::hbni(const int offload, NeighList *list, void *buffers_in,
     in(offload_end,separate_buffers,astart, aend, nlocal, molecular, ntypes) \
     out(overflow:length(5) alloc_if(0) free_if(0)) \
     out(timer_compute:length(1) alloc_if(0) free_if(0)) \
-    signal(numneigh)
+    signal(tag)
   #endif
   {
     #ifdef __MIC__
@@ -1049,16 +1047,15 @@ void Neighbor::hbnti(const int offload, NeighList *list, void *buffers_in,
   const int molecular = atom->molecular;
   int *ns = NULL;
   tagint *s = NULL;
-  int tag_size, special_size;
+  int tag_size = 0, special_size;
+  if (buffers->need_tag()) tag_size = e_nall;
   if (molecular) {
     s = atom->special[0];
     ns = atom->nspecial[0];
-    tag_size = e_nall;
     special_size = aend;
   } else {
     s = &buffers->_special_holder;
     ns = &buffers->_nspecial_holder;
-    tag_size = 0;
     special_size = 0;
   }
   const tagint * _noalias const special = s;
@@ -1132,7 +1129,7 @@ void Neighbor::hbnti(const int offload, NeighList *list, void *buffers_in,
     in(offload,separate_buffers, astart, aend, nlocal, molecular, ntypes) \
     out(overflow:length(5) alloc_if(0) free_if(0)) \
     out(timer_compute:length(1) alloc_if(0) free_if(0)) \
-    signal(numneigh)
+    signal(tag)
   #endif
   {
     #ifdef __MIC__
@@ -1344,3 +1341,417 @@ void Neighbor::hbnti(const int offload, NeighList *list, void *buffers_in,
     #endif
   }
 }
+
+/* ----------------------------------------------------------------------
+   binned neighbor list construction for all neighbors
+   every neighbor pair appears in list of both atoms i and j
+------------------------------------------------------------------------- */
+
+void Neighbor::full_bin_intel(NeighList *list)
+{
+  const int nlocal = (includegroup) ? atom->nfirst : atom->nlocal;
+  list->inum = nlocal;
+  list->gnum = 0;
+
+  // Get fix for intel stuff
+  FixIntel *fix = static_cast<FixIntel *>(fix_intel);
+
+  const int off_end = fix->offload_end_neighbor();
+  int host_start = fix->host_start_neighbor();;
+  int offload_noghost = 0;
+  #ifdef _LMP_INTEL_OFFLOAD
+  if (fix->full_host_list()) host_start = 0;
+  offload_noghost = fix->offload_noghost();
+  if (exclude)
+    error->all(FLERR, "Exclusion lists not yet supported for Intel offload");
+  #endif
+
+  if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
+    if (offload_noghost) {
+      fbi<float,double,1>(1, list, fix->get_mixed_buffers(),
+                          0, off_end, fix);
+      fbi<float,double,1>(0, list, fix->get_mixed_buffers(),
+                          host_start, nlocal, fix, off_end);
+    } else {
+      fbi<float,double,0>(1, list, fix->get_mixed_buffers(),
+                          0, off_end, fix);
+      fbi<float,double,0>(0, list, fix->get_mixed_buffers(),
+                          host_start, nlocal, fix);
+    }
+  } else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
+    if (offload_noghost) {
+      fbi<double,double,1>(1, list, fix->get_double_buffers(),
+                           0, off_end, fix);
+      fbi<double,double,1>(0, list, fix->get_double_buffers(),
+                           host_start, nlocal, fix, off_end);
+    } else {
+      fbi<double,double,0>(1, list, fix->get_double_buffers(),
+                           0, off_end, fix);
+      fbi<double,double,0>(0, list, fix->get_double_buffers(),
+                           host_start, nlocal, fix);
+    }
+  } else {
+    if (offload_noghost) {
+      fbi<float,float,1>(1, list, fix->get_single_buffers(), 0, off_end, fix);
+      fbi<float,float,1>(0, list, fix->get_single_buffers(),
+                         host_start, nlocal, fix, off_end);
+    } else {
+      fbi<float,float,0>(1, list, fix->get_single_buffers(), 0, off_end, fix);
+      fbi<float,float,0>(0, list, fix->get_single_buffers(),
+                         host_start, nlocal, fix);
+    }
+  }
+}
+
+template <class flt_t, class acc_t, int offload_noghost>
+void Neighbor::fbi(const int offload, NeighList *list, void *buffers_in,
+                    const int astart, const int aend, void *fix_in,
+                    const int offload_end) {
+  IntelBuffers<flt_t,acc_t> *buffers = (IntelBuffers<flt_t,acc_t> *)buffers_in;
+  FixIntel *fix = (FixIntel *)fix_in;
+  const int nall = atom->nlocal + atom->nghost;
+  int pad = 1;
+
+  if (offload) {
+    fix->start_watch(TIME_PACK);
+    buffers->grow(nall, atom->nlocal, comm->nthreads, aend);
+    buffers->grow_nbor(list, atom->nlocal, aend);
+
+    ATOM_T biga;
+    biga.x = INTEL_BIGP;
+    biga.y = INTEL_BIGP;
+    biga.z = INTEL_BIGP;
+    biga.w = 1;
+    buffers->get_x()[nall]=biga;
+
+    const int nthreads = comm->nthreads;
+    #if defined(_OPENMP)
+    #pragma omp parallel default(none) shared(buffers)
+    #endif
+    {
+      int ifrom, ito, tid;
+      IP_PRE_omp_range_id_align(ifrom, ito, tid, nall, nthreads,
+                                sizeof(ATOM_T));
+      buffers->thr_pack(ifrom, ito, 0);
+    }
+    fix->stop_watch(TIME_PACK);
+
+    fix->start_watch(TIME_HOST_NEIGHBOR);
+    bin_atoms<flt_t,acc_t>(buffers->get_x(), buffers->get_atombin());
+  } else {
+    fix->start_watch(TIME_HOST_NEIGHBOR);
+  }
+  const int pad_width = pad;
+
+  if (aend-astart == 0) {
+    fix->stop_watch(TIME_HOST_NEIGHBOR);
+    return;
+  }
+
+  const ATOM_T * _noalias const x = buffers->get_x();
+  int * _noalias const firstneigh = buffers->firstneigh(list);
+  int nall_t = nall;
+  if (offload_noghost && offload) nall_t = atom->nlocal;
+  const int e_nall = nall_t;
+
+  const int molecular = atom->molecular;
+  int *ns = NULL;
+  tagint *s = NULL;
+  int tag_size = 0, special_size;
+  if (buffers->need_tag()) tag_size = e_nall;
+  if (molecular) {
+    s = atom->special[0];
+    ns = atom->nspecial[0];
+    special_size = aend;
+  } else {
+    s = &buffers->_special_holder;
+    ns = &buffers->_nspecial_holder;
+    special_size = 0;
+  }
+  const tagint * _noalias const special = s;
+  const int * _noalias const nspecial = ns;
+  const int maxspecial = atom->maxspecial;
+  const tagint * _noalias const tag = atom->tag;
+
+  int * _noalias const ilist = list->ilist;
+  int * _noalias numneigh = list->numneigh;
+  int * _noalias const cnumneigh = buffers->cnumneigh(list);
+  const int nstencil = list->nstencil;
+  const int * _noalias const stencil = list->stencil;
+  const flt_t * _noalias const cutneighsq = buffers->get_cutneighsq()[0];
+  const int ntypes = atom->ntypes + 1;
+  const int nlocal = atom->nlocal;
+
+  #ifndef _LMP_INTEL_OFFLOAD
+  int * const mask = atom->mask;
+  tagint * const molecule = atom->molecule;
+  #endif
+
+  int tnum;
+  int *overflow;
+  double *timer_compute;
+  if (offload) {
+    timer_compute = fix->off_watch_neighbor();
+    tnum = buffers->get_off_threads();
+    overflow = fix->get_off_overflow_flag();
+    fix->stop_watch(TIME_HOST_NEIGHBOR);
+    fix->start_watch(TIME_OFFLOAD_LATENCY);
+  } else {
+    tnum = comm->nthreads;
+    overflow = fix->get_overflow_flag();
+  }
+  const int nthreads = tnum;
+  const int maxnbors = buffers->get_max_nbors();
+  int * _noalias const atombin = buffers->get_atombin();
+
+  // Make sure dummy coordinates to eliminate loop remainder not within cutoff
+  {
+    const flt_t dx = (INTEL_BIGP - bboxhi[0]);
+    const flt_t dy = (INTEL_BIGP - bboxhi[1]);
+    const flt_t dz = (INTEL_BIGP - bboxhi[2]);
+    if (dx * dx + dy * dy + dz * dz < static_cast<flt_t>(cutneighmaxsq))
+      error->one(FLERR,
+        "Intel package expects no atoms within cutoff of {1e15,1e15,1e15}.");
+  }
+
+  #ifdef _LMP_INTEL_OFFLOAD
+  const int * _noalias const binhead = this->binhead;
+  const int * _noalias const special_flag = this->special_flag;
+  const int * _noalias const bins = this->bins;
+  const int cop = fix->coprocessor_number();
+  const int separate_buffers = fix->separate_buffers();
+  #pragma offload target(mic:cop) if(offload) \
+    in(x:length(e_nall+1) alloc_if(0) free_if(0)) \
+    in(tag:length(tag_size) alloc_if(0) free_if(0)) \
+    in(special:length(special_size*maxspecial) alloc_if(0) free_if(0)) \
+    in(nspecial:length(special_size*3) alloc_if(0) free_if(0)) \
+    in(bins:length(nall) alloc_if(0) free_if(0)) \
+    in(binhead:length(mbins) alloc_if(0) free_if(0)) \
+    in(cutneighsq:length(0) alloc_if(0) free_if(0)) \
+    in(firstneigh:length(0) alloc_if(0) free_if(0)) \
+    in(cnumneigh:length(0) alloc_if(0) free_if(0)) \
+    out(numneigh:length(0) alloc_if(0) free_if(0)) \
+    in(ilist:length(0) alloc_if(0) free_if(0)) \
+    in(atombin:length(aend) alloc_if(0) free_if(0)) \
+    in(stencil:length(nstencil) alloc_if(0) free_if(0)) \
+    in(special_flag:length(0) alloc_if(0) free_if(0)) \
+    in(maxnbors,nthreads,maxspecial,nstencil,e_nall,offload) \
+    in(offload_end,separate_buffers,astart, aend, nlocal, molecular, ntypes) \
+    out(overflow:length(5) alloc_if(0) free_if(0)) \
+    out(timer_compute:length(1) alloc_if(0) free_if(0)) \
+    signal(tag)
+  #endif
+  {
+    #ifdef __MIC__
+    *timer_compute = MIC_Wtime();
+    #endif
+
+    #ifdef _LMP_INTEL_OFFLOAD
+    overflow[LMP_LOCAL_MIN] = astart;
+    overflow[LMP_LOCAL_MAX] = aend - 1;
+    overflow[LMP_GHOST_MIN] = e_nall;
+    overflow[LMP_GHOST_MAX] = -1;
+    #endif
+
+    #if defined(_OPENMP)
+    #pragma omp parallel default(none) shared(numneigh, overflow)
+    #endif
+    {
+      #ifdef _LMP_INTEL_OFFLOAD
+      int lmin = e_nall, lmax = -1, gmin = e_nall, gmax = -1;
+      #endif
+
+      const int num = aend - astart;
+      int tid, ifrom, ito;
+      IP_PRE_omp_range_id(ifrom, ito, tid, num, nthreads);
+      ifrom += astart;
+      ito += astart;
+
+      int which;
+
+      const int list_size = (ito + tid + 1) * maxnbors;
+      int ct = (ifrom + tid) * maxnbors;
+      int *neighptr = firstneigh + ct;
+      for (int i = ifrom; i < ito; i++) {
+        int j, k, n, n2, itype, jtype, ibin;
+        double xtmp, ytmp, ztmp, delx, dely, delz, rsq;
+
+        n = 0;
+        n2 = maxnbors;
+
+        xtmp = x[i].x;
+        ytmp = x[i].y;
+        ztmp = x[i].z;
+        itype = x[i].w;
+        const tagint itag = tag[i];
+        const int ioffset = ntypes * itype;
+
+        // loop over all atoms in surrounding bins in stencil including self
+        // skip i = j
+
+        ibin = atombin[i];
+
+        for (k = 0; k < nstencil; k++) {
+          for (j = binhead[ibin + stencil[k]]; j >= 0; j = bins[j]) {
+            if (i == j) continue;
+
+            if (offload_noghost) {
+              if (j < nlocal) {
+                if (i < offload_end) continue;
+              } else if (offload) continue;
+            }
+
+            jtype = x[j].w;
+            #ifndef _LMP_INTEL_OFFLOAD
+            if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue;
+            #endif
+
+            delx = xtmp - x[j].x;
+            dely = ytmp - x[j].y;
+            delz = ztmp - x[j].z;
+            rsq = delx * delx + dely * dely + delz * delz;
+            if (rsq <= cutneighsq[ioffset + jtype]) {
+	      const int jtag = tag[j];
+              int flist = 0;
+	      if (itag > jtag) {
+		if ((itag+jtag) % 2 == 0) flist = 1;
+	      } else if (itag < jtag) {
+		if ((itag+jtag) % 2 == 1) flist = 1;
+	      } else {
+		if (x[j].z < ztmp) flist = 1;
+		else if (x[j].z == ztmp && x[j].y < ytmp) flist = 1;
+		else if (x[j].z == ztmp && x[j].y == ytmp && x[j].x < xtmp) 
+		  flist = 1;
+	      }
+	      if (flist)
+		neighptr[n2++] = j;
+	      else
+		neighptr[n++] = j;
+	      
+              #ifdef _LMP_INTEL_OFFLOAD
+	      if (j < nlocal) {
+                if (j < lmin) lmin = j;
+                if (j > lmax) lmax = j;
+              } else {
+                if (j < gmin) gmin = j;
+                if (j > gmax) gmax = j;
+              }
+              #endif
+            }
+          }
+        }
+        ilist[i] = i;
+
+        cnumneigh[i] = ct;
+        if (n > maxnbors) *overflow = 1;
+	atombin[i] = n;
+        for (k = maxnbors; k < n2; k++) neighptr[n++] = neighptr[k];
+        numneigh[i] = n;
+        while((n % (INTEL_DATA_ALIGN / sizeof(int))) != 0) n++;
+        ct += n;
+        neighptr += n;
+        if (ct + n + maxnbors > list_size) {
+          *overflow = 1;
+          ct = (ifrom + tid) * maxnbors;
+        }
+      }
+
+      if (*overflow == 1)
+        for (int i = ifrom; i < ito; i++)
+          numneigh[i] = 0;
+
+      #ifdef _LMP_INTEL_OFFLOAD
+      if (separate_buffers) {
+        #if defined(_OPENMP)
+        #pragma omp critical
+        #endif
+        {
+          if (lmin < overflow[LMP_LOCAL_MIN]) overflow[LMP_LOCAL_MIN] = lmin;
+          if (lmax > overflow[LMP_LOCAL_MAX]) overflow[LMP_LOCAL_MAX] = lmax;
+          if (gmin < overflow[LMP_GHOST_MIN]) overflow[LMP_GHOST_MIN] = gmin;
+          if (gmax > overflow[LMP_GHOST_MAX]) overflow[LMP_GHOST_MAX] = gmax;
+        }
+        #pragma omp barrier
+      }
+
+      int ghost_offset = 0, nall_offset = e_nall;
+      if (separate_buffers) {
+        int nghost = overflow[LMP_GHOST_MAX] + 1 - overflow[LMP_GHOST_MIN];
+        if (nghost < 0) nghost = 0;
+        if (offload) {
+          ghost_offset = overflow[LMP_GHOST_MIN] - overflow[LMP_LOCAL_MAX] - 1;
+          nall_offset = overflow[LMP_LOCAL_MAX] + 1 + nghost;
+        } else {
+          ghost_offset = overflow[LMP_GHOST_MIN] - nlocal;
+          nall_offset = nlocal + nghost;
+        }
+      }
+      #endif
+
+      if (molecular) {
+        for (int i = ifrom; i < ito; ++i) {
+          int * _noalias jlist = firstneigh + cnumneigh[i];
+          const int jnum = numneigh[i];
+          for (int jj = 0; jj < jnum; jj++) {
+            const int j = jlist[jj];
+            ofind_special(which, special, nspecial, i, tag[j],
+                          special_flag);
+            #ifdef _LMP_INTEL_OFFLOAD
+            if (j >= nlocal) {
+              if (j == e_nall)
+                jlist[jj] = nall_offset;
+              else if (which > 0)
+                jlist[jj] = (j-ghost_offset) ^ (which << SBBITS);
+              else jlist[jj]-=ghost_offset;
+            } else
+            #endif
+            if (which > 0) jlist[jj] = j ^ (which << SBBITS);
+          }
+        }
+      }
+      #ifdef _LMP_INTEL_OFFLOAD
+      else if (separate_buffers) {
+        for (int i = ifrom; i < ito; ++i) {
+          int * _noalias jlist = firstneigh + cnumneigh[i];
+          const int jnum = numneigh[i];
+          int jj = 0;
+          for (jj = 0; jj < jnum; jj++) {
+            if (jlist[jj] >= nlocal) {
+	      if (jlist[jj] == e_nall) jlist[jj] = nall_offset;
+	      else jlist[jj] -= ghost_offset;
+	    }
+          }
+        }
+      }
+      #endif
+    } // end omp
+    #ifdef __MIC__
+    *timer_compute = MIC_Wtime() - *timer_compute;
+    #endif
+  } // end offload
+
+  if (offload) {
+    fix->stop_watch(TIME_OFFLOAD_LATENCY);
+    #ifdef _LMP_INTEL_OFFLOAD
+    for (int n = 0; n < aend; n++) {
+      ilist[n] = n;
+      numneigh[n] = 0;
+    }
+    #endif
+  } else {
+    for (int i = astart; i < aend; i++)
+      list->firstneigh[i] = firstneigh + cnumneigh[i];
+    fix->stop_watch(TIME_HOST_NEIGHBOR);
+    #ifdef _LMP_INTEL_OFFLOAD
+    if (separate_buffers) {
+      fix->start_watch(TIME_PACK);
+      fix->set_neighbor_host_sizes();
+      buffers->pack_sep_from_single(fix->host_min_local(),
+                                    fix->host_used_local(),
+                                    fix->host_min_ghost(),
+                                    fix->host_used_ghost());
+      fix->stop_watch(TIME_PACK);
+    }
+    #endif
+  }
+}
diff --git a/src/USER-INTEL/pair_sw_intel.cpp b/src/USER-INTEL/pair_sw_intel.cpp
new file mode 100755
index 0000000000..ebd626b5f7
--- /dev/null
+++ b/src/USER-INTEL/pair_sw_intel.cpp
@@ -0,0 +1,703 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: W. Michael Brown (Intel)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "pair_sw_intel.h"
+#include "atom.h"
+#include "neighbor.h"
+#include "neigh_request.h"
+#include "force.h"
+#include "comm.h"
+#include "memory.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "memory.h"
+#include "error.h"
+#include "modify.h"
+#include "suffix.h"
+
+using namespace LAMMPS_NS;
+
+#define FC_PACKED0_T typename ForceConst<flt_t>::fc_packed0
+#define FC_PACKED1_T typename ForceConst<flt_t>::fc_packed1
+#define FC_PACKED2_T typename ForceConst<flt_t>::fc_packed2
+#define FC_PACKED3_T typename ForceConst<flt_t>::fc_packed3
+
+#define MAXLINE 1024
+#define DELTA 4
+
+/* ---------------------------------------------------------------------- */
+
+PairSWIntel::PairSWIntel(LAMMPS *lmp) : PairSW(lmp)
+{
+  suffix_flag |= Suffix::INTEL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairSWIntel::~PairSWIntel()
+{
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairSWIntel::compute(int eflag, int vflag)
+{
+  if (fix->precision() == FixIntel::PREC_MODE_MIXED)
+    compute<float,double>(eflag, vflag, fix->get_mixed_buffers(),
+                          force_const_single);
+  else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE)
+    compute<double,double>(eflag, vflag, fix->get_double_buffers(),
+                           force_const_double);
+  else
+    compute<float,float>(eflag, vflag, fix->get_single_buffers(),
+                         force_const_single);
+
+  fix->balance_stamp();
+  vflag_fdotr = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template <class flt_t, class acc_t>
+void PairSWIntel::compute(int eflag, int vflag,
+                          IntelBuffers<flt_t,acc_t> *buffers,
+                          const ForceConst<flt_t> &fc)
+{
+  if (eflag || vflag) {
+    ev_setup(eflag, vflag);
+  } else evflag = vflag_fdotr = 0;
+
+  const int inum = list->inum;
+  const int nthreads = comm->nthreads;
+  const int host_start = fix->host_start_pair();
+  const int offload_end = fix->offload_end_pair();
+  const int ago = neighbor->ago;
+
+  if (ago != 0 && fix->separate_buffers() == 0) {
+    fix->start_watch(TIME_PACK);
+
+    #if defined(_OPENMP)
+    #pragma omp parallel default(none) shared(eflag,vflag,buffers,fc)
+    #endif
+    {
+      int ifrom, ito, tid;
+      IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal + atom->nghost,
+                                nthreads, sizeof(ATOM_T));
+      buffers->thr_pack(ifrom, ito, ago);
+    }
+
+    fix->stop_watch(TIME_PACK);
+  }
+
+  if (_spq) {
+    if (evflag || vflag_fdotr) {
+      int ovflag = 0;
+      if (vflag_fdotr) ovflag = 2;
+      else if (vflag) ovflag = 1;
+      if (eflag) {
+	eval<1,1,1>(1, ovflag, buffers, fc, 0, offload_end, _offload_pad);
+	eval<1,1,1>(0, ovflag, buffers, fc, host_start, inum, _host_pad);
+      } else {
+	eval<1,1,0>(1, ovflag, buffers, fc, 0, offload_end, _offload_pad);
+	eval<1,1,0>(0, ovflag, buffers, fc, host_start, inum, _host_pad);
+      }
+    } else {
+      eval<1,0,0>(1, 0, buffers, fc, 0, offload_end, _offload_pad);
+      eval<1,0,0>(0, 0, buffers, fc, host_start, inum, _host_pad);
+    }
+  } else {
+   if (evflag || vflag_fdotr) {
+      int ovflag = 0;
+      if (vflag_fdotr) ovflag = 2;
+      else if (vflag) ovflag = 1;
+      if (eflag) {
+	eval<0,1,1>(1, ovflag, buffers, fc, 0, offload_end, _offload_pad);
+	eval<0,1,1>(0, ovflag, buffers, fc, host_start, inum, _host_pad);
+      } else {
+	eval<0,1,0>(1, ovflag, buffers, fc, 0, offload_end, _offload_pad);
+	eval<0,1,0>(0, ovflag, buffers, fc, host_start, inum, _host_pad);
+      }
+    } else {
+      eval<0,0,0>(1, 0, buffers, fc, 0, offload_end, _offload_pad);
+      eval<0,0,0>(0, 0, buffers, fc, host_start, inum, _host_pad);
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template <int SPQ, int EVFLAG, int EFLAG, class flt_t, class acc_t>
+void PairSWIntel::eval(const int offload, const int vflag,
+                       IntelBuffers<flt_t,acc_t> *buffers,
+                       const ForceConst<flt_t> &fc, const int astart, 
+		       const int aend, const int pad_width)
+{
+  const int inum = aend - astart;
+  if (inum == 0) return;
+  int nlocal, nall, minlocal;
+  fix->get_buffern(offload, nlocal, nall, minlocal);
+
+  const int ago = neighbor->ago;
+  IP_PRE_pack_separate_buffers(fix, buffers, ago, offload, nlocal, nall);
+
+  ATOM_T * _noalias const x = buffers->get_x(offload);
+  const int * _noalias const numneighhalf = buffers->get_atombin();
+  const int * _noalias const numneigh = list->numneigh;
+  const int * _noalias const cnumneigh = buffers->cnumneigh(list);
+  const int * _noalias const firstneigh = buffers->firstneigh(list);
+
+  const FC_PACKED0_T * _noalias const p2 = fc.p2[0];
+  const FC_PACKED1_T * _noalias const p2f = fc.p2f[0];
+  const FC_PACKED2_T * _noalias const p2e = fc.p2e[0];
+  const FC_PACKED3_T * _noalias const p3 = fc.p3[0][0];
+
+  flt_t * _noalias const ccachex = buffers->get_ccachex();
+  flt_t * _noalias const ccachey = buffers->get_ccachey();
+  flt_t * _noalias const ccachez = buffers->get_ccachez();
+  flt_t * _noalias const ccachew = buffers->get_ccachew();
+  int * _noalias const ccachei = buffers->get_ccachei();
+  int * _noalias const ccachej = buffers->get_ccachej();
+  const int ccache_stride = _ccache_stride;
+
+  const int ntypes = atom->ntypes + 1;
+  const int eatom = this->eflag_atom;
+
+  // Determine how much data to transfer
+  int x_size, q_size, f_stride, ev_size, separate_flag;
+  IP_PRE_get_transfern(ago, /* NEWTON_PAIR*/ 1, EVFLAG, EFLAG, vflag,
+                       buffers, offload, fix, separate_flag,
+                       x_size, q_size, ev_size, f_stride);
+
+  int tc;
+  FORCE_T * _noalias f_start;
+  acc_t * _noalias ev_global;
+  IP_PRE_get_buffers(offload, buffers, fix, tc, f_start, ev_global);
+  const int nthreads = tc;
+
+  #ifdef _LMP_INTEL_OFFLOAD
+  double *timer_compute = fix->off_watch_pair();
+  int *overflow = fix->get_off_overflow_flag();
+
+  if (offload) fix->start_watch(TIME_OFFLOAD_LATENCY);
+  #pragma offload target(mic:_cop) if(offload) \
+    in(p2,p2f,p2e,p3:length(0) alloc_if(0) free_if(0)) \
+    in(firstneigh:length(0) alloc_if(0) free_if(0)) \
+    in(cnumneigh:length(0) alloc_if(0) free_if(0)) \
+    in(numneigh:length(0) alloc_if(0) free_if(0)) \
+    in(x:length(x_size) alloc_if(0) free_if(0)) \
+    in(numneighhalf:length(0) alloc_if(0) free_if(0)) \
+    in(overflow:length(0) alloc_if(0) free_if(0)) \
+    in(ccachex,ccachey,ccachez,ccachew:length(0) alloc_if(0) free_if(0)) \
+    in(ccachei,ccachej:length(0) alloc_if(0) free_if(0)) \
+    in(ccache_stride,nthreads,inum,nall,ntypes,vflag,eatom,offload) \
+    in(astart,nlocal,f_stride,minlocal,separate_flag,pad_width) \
+    out(f_start:length(f_stride) alloc_if(0) free_if(0)) \
+    out(ev_global:length(ev_size) alloc_if(0) free_if(0)) \
+    out(timer_compute:length(1) alloc_if(0) free_if(0)) \
+    signal(f_start)
+  #endif
+  {
+    #ifdef __MIC__
+    *timer_compute = MIC_Wtime();
+    #endif
+
+    IP_PRE_repack_for_offload(1, separate_flag, nlocal, nall,
+                              f_stride, x, 0);
+
+    acc_t oevdwl, ov0, ov1, ov2, ov3, ov4, ov5;
+    if (EVFLAG) {
+      oevdwl = (acc_t)0;
+      if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
+    }
+
+    #if defined(_OPENMP)
+    #pragma omp parallel default(none) \
+      shared(f_start,f_stride,nlocal,nall,minlocal) \
+      reduction(+:oevdwl,ov0,ov1,ov2,ov3,ov4,ov5)
+    #endif
+    {
+      int iifrom, iito, tid;
+      IP_PRE_omp_range_id(iifrom, iito, tid, inum, nthreads);
+      iifrom += astart;
+      iito += astart;
+
+      FORCE_T * _noalias const f = f_start - minlocal + (tid * f_stride);
+      memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
+
+      const int toffs = tid * ccache_stride;
+      flt_t * _noalias const tdelx = ccachex + toffs;
+      flt_t * _noalias const tdely = ccachey + toffs;
+      flt_t * _noalias const tdelz = ccachez + toffs;
+      flt_t * _noalias const trsq = ccachew + toffs;
+      int * _noalias const tj = ccachei + toffs;
+      int * _noalias const tjtype = ccachej + toffs;
+
+      // loop over full neighbor list of my atoms
+
+      for (int i = iifrom; i < iito; ++i) {
+        const flt_t xtmp = x[i].x;
+        const flt_t ytmp = x[i].y;
+        const flt_t ztmp = x[i].z;
+        const int itype = x[i].w;
+
+        const int ptr_off = itype * ntypes;
+        const FC_PACKED0_T * _noalias const p2i = p2 + ptr_off;
+        const FC_PACKED1_T * _noalias const p2fi = p2f + ptr_off;
+        const FC_PACKED2_T * _noalias const p2ei = p2e + ptr_off;
+        const FC_PACKED3_T * _noalias const p3i = p3 + ptr_off*ntypes;
+
+        const int * _noalias const jlist = firstneigh + cnumneigh[i];
+        const int jnum = numneigh[i];
+	const int jnumhalf = numneighhalf[i];
+
+        acc_t fxtmp, fytmp, fztmp, fwtmp;
+        acc_t sevdwl, sv0, sv1, sv2, sv3, sv4, sv5;
+        fxtmp = fytmp = fztmp = (acc_t)0.0;
+        if (EVFLAG) {
+          if (EFLAG) fwtmp = sevdwl = (acc_t)0;
+          if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0;
+        }
+
+	int ejnum = 0, ejnumhalf = 0;
+        for (int jj = 0; jj < jnum; jj++) {
+          int j = jlist[jj];
+          j &= NEIGHMASK;
+          const flt_t delx = x[j].x - xtmp;
+          const flt_t dely = x[j].y - ytmp;
+          const flt_t delz = x[j].z - ztmp;
+          const int jtype = x[j].w;
+          const flt_t rsq1 = delx * delx + dely * dely + delz * delz;
+          if (rsq1 < p2i[jtype].cutsq) {
+	    tdelx[ejnum] = delx;
+	    tdely[ejnum] = dely;
+	    tdelz[ejnum] = delz;
+	    trsq[ejnum] = rsq1;
+	    tj[ejnum] = j;
+	    tjtype[ejnum] = jtype;
+	    ejnum++;
+	    if (jj < jnumhalf) ejnumhalf++;
+	  }
+	}
+	int ejnum_pad = ejnum;
+	while ( (ejnum_pad % pad_width) != 0) {
+	  tdelx[ejnum_pad] = (flt_t)0.0;
+	  tdely[ejnum_pad] = (flt_t)0.0;
+	  tdelz[ejnum_pad] = (flt_t)0.0;
+	  trsq[ejnum_pad] = (flt_t)1.0;
+	  tj[ejnum_pad] = nall;
+	  tjtype[ejnum_pad] = 0;
+	  ejnum_pad++;
+	}
+
+        #if defined(__INTEL_COMPILER)
+        #pragma vector aligned
+        #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
+				 sv0, sv1, sv2, sv3, sv4, sv5)
+	#endif
+        for (int jj = 0; jj < ejnum_pad; jj++) {
+          acc_t fjxtmp, fjytmp, fjztmp, fjtmp;
+          fjxtmp = fjytmp = fjztmp = (acc_t)0.0;
+          if (EFLAG) fjtmp = (acc_t)0.0;
+
+          const flt_t delx = tdelx[jj];
+          const flt_t dely = tdely[jj];
+          const flt_t delz = tdelz[jj];
+          const int jtype = tjtype[jj];
+          const flt_t rsq1 = trsq[jj];
+
+          const flt_t r1 = sqrt(rsq1); 
+          const flt_t rinvsq1 = (flt_t)1.0 / rsq1;
+          const flt_t rainv1 = (flt_t)1.0 / (r1 - p2fi[jtype].cut);
+	  
+	  // two-body interactions, skip half of them
+	  flt_t rp, rq;
+	  if (SPQ == 1) {
+	    rp = r1 * r1;
+	    rp *= rp;
+	    rp = (flt_t)1.0 / rp;
+	    rq = (flt_t)1.0;
+	  } else {
+	    rp = pow(r1, -p2fi[jtype].powerp);
+	    rq = pow(r1, -p2fi[jtype].powerq);
+	  }
+	  const flt_t rainvsq = rainv1 * rainv1 * r1;
+	  flt_t expsrainv = exp(p2fi[jtype].sigma * rainv1);
+	  if (jj >= ejnumhalf) expsrainv = (flt_t)0.0;
+	  const flt_t fpair = (p2fi[jtype].c1 * rp - p2fi[jtype].c2 * rq +
+			       (p2fi[jtype].c3 * rp -p2fi[jtype].c4 * rq) * 
+			       rainvsq) * expsrainv * rinvsq1;
+
+	  fxtmp -= delx * fpair;
+	  fytmp -= dely * fpair;
+	  fztmp -= delz * fpair;
+	  fjxtmp += delx * fpair;
+	  fjytmp += dely * fpair;
+	  fjztmp += delz * fpair;
+
+	  if (EVFLAG) {
+	    if (EFLAG) {
+	      flt_t evdwl;
+	      evdwl = (p2ei[jtype].c5 * rp - p2ei[jtype].c6 * rq) * 
+	    	      expsrainv;
+	      sevdwl += evdwl;
+	      if (eatom) {
+		fwtmp += (acc_t)0.5 * evdwl;
+		fjtmp += (acc_t)0.5 * evdwl;
+	      }
+	    }
+	    IP_PRE_ev_tally_nbor(vflag, (flt_t)1.0, fpair,
+				 -delx, -dely, -delz);
+	  }
+
+	  /*---------------------------------------------*/
+
+          flt_t gsrainv1 = p2i[jtype].sigma_gamma * rainv1;
+          flt_t gsrainvsq1 = gsrainv1 * rainv1 / r1;
+          flt_t expgsrainv1 = exp(gsrainv1);
+	  const int joffset = jtype * ntypes;
+
+          for (int kk = 0; kk < ejnum; kk++) {
+            flt_t delr2[3];
+            delr2[0] = tdelx[kk];
+            delr2[1] = tdely[kk];
+            delr2[2] = tdelz[kk];
+	    const int ktype = tjtype[kk];
+            const flt_t rsq2 = trsq[kk];
+
+	    const flt_t r2 = sqrt(rsq2);
+	    const flt_t rinvsq2 = (flt_t)1.0 / rsq2;
+	    const flt_t rainv2 = (flt_t)1.0 / (r2 - p2i[ktype].cut);
+	    const flt_t gsrainv2 = p2i[ktype].sigma_gamma * rainv2;
+	    const flt_t gsrainvsq2 = gsrainv2 * rainv2 / r2;
+	    const flt_t expgsrainv2 = exp(gsrainv2);
+
+	    const flt_t rinv12 = (flt_t)1.0 / (r1 * r2);
+	    const flt_t cs = (delx * delr2[0] + dely * delr2[1] + 
+                              delz * delr2[2]) * rinv12;
+	    const flt_t delcs = cs - p3i[joffset + ktype].costheta;
+	    const flt_t delcssq = delcs*delcs;
+
+	    flt_t kfactor;
+	    if (jj == kk) kfactor = (flt_t)0.0;
+	    else kfactor = (flt_t)1.0;
+
+	    const flt_t facexp = expgsrainv1*expgsrainv2*kfactor;
+	    const flt_t facrad = p3i[joffset + ktype].lambda_epsilon * 
+	                         facexp * delcssq;
+	    const flt_t frad1 = facrad*gsrainvsq1;
+	    const flt_t frad2 = facrad*gsrainvsq2;
+	    const flt_t facang = p3i[joffset + ktype].lambda_epsilon2 * 
+	                         facexp * delcs;
+	    const flt_t facang12 = rinv12*facang;
+	    const flt_t csfacang = cs*facang;
+	    const flt_t csfac1 = rinvsq1*csfacang;
+
+	    const flt_t fjx = delx*(frad1+csfac1)-delr2[0]*facang12;
+	    const flt_t fjy = dely*(frad1+csfac1)-delr2[1]*facang12;
+	    const flt_t fjz = delz*(frad1+csfac1)-delr2[2]*facang12;
+
+	    fxtmp -= fjx;
+	    fytmp -= fjy;
+	    fztmp -= fjz;
+	    fjxtmp += fjx;
+	    fjytmp += fjy;
+	    fjztmp += fjz;
+	      
+	    if (EVFLAG) {
+	      if (EFLAG) {
+	        const flt_t evdwl = facrad * (flt_t)0.5;
+		sevdwl += evdwl;
+		if (eatom) {
+		  fwtmp += (acc_t)0.33333333 * evdwl;
+		  fjtmp += (acc_t)0.33333333 * facrad;
+		}
+	      }
+	      IP_PRE_ev_tally_nbor3v(vflag, fjx, fjy, fjz, 
+				     delx, dely, delz);
+	    }
+	  } // for kk
+	  const int j = tj[jj];
+          f[j].x += fjxtmp;
+          f[j].y += fjytmp;
+          f[j].z += fjztmp;
+          if (EFLAG)
+	    if (eatom) f[j].w += fjtmp;
+        } // for jj
+	
+        f[i].x += fxtmp;
+        f[i].y += fytmp;
+        f[i].z += fztmp;
+        IP_PRE_ev_tally_atom(EVFLAG, EFLAG, vflag, f, fwtmp);
+      } // for ii
+      #if defined(_OPENMP)
+      #pragma omp barrier
+      #endif
+      IP_PRE_fdotr_acc_force(1, EVFLAG,  EFLAG, vflag, eatom, nall,
+                             nlocal, minlocal, nthreads, f_start, f_stride,
+                             x);
+    } // end omp
+    if (EVFLAG) {
+      if (EFLAG) {
+        ev_global[0] = oevdwl;
+        ev_global[1] = (acc_t)0.0;
+      }
+      if (vflag) {
+        ev_global[2] = ov0;
+        ev_global[3] = ov1;
+        ev_global[4] = ov2;
+        ev_global[5] = ov3;
+        ev_global[6] = ov4;
+        ev_global[7] = ov5;
+      }
+    }
+    #ifdef __MIC__
+    *timer_compute = MIC_Wtime() - *timer_compute;
+    #endif
+  } // end offload
+  if (offload)
+    fix->stop_watch(TIME_OFFLOAD_LATENCY);
+  else
+    fix->stop_watch(TIME_HOST_PAIR);
+
+  if (EVFLAG)
+    fix->add_result_array(f_start, ev_global, offload, eatom);
+  else
+    fix->add_result_array(f_start, 0, offload);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairSWIntel::allocate()
+{
+  PairSW::allocate();
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairSWIntel::init_style()
+{
+  PairSW::init_style();
+  neighbor->requests[neighbor->nrequest-1]->intel = 1;
+  map[0] = map[1];
+
+  int ifix = modify->find_fix("package_intel");
+  if (ifix < 0)
+    error->all(FLERR,
+               "The 'package intel' command is required for /intel styles");
+  fix = static_cast<FixIntel *>(modify->fix[ifix]);
+
+  fix->pair_init_check();
+  #ifdef _LMP_INTEL_OFFLOAD
+  _cop = fix->coprocessor_number();
+  #endif
+
+  if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
+    pack_force_const(force_const_single, fix->get_mixed_buffers());
+    fix->get_mixed_buffers()->need_tag(1);
+  } else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
+    pack_force_const(force_const_double, fix->get_double_buffers());
+    fix->get_double_buffers()->need_tag(1);
+  } else {
+    pack_force_const(force_const_single, fix->get_single_buffers());
+    fix->get_single_buffers()->need_tag(1);
+  }
+
+  #ifdef _LMP_INTEL_OFFLOAD
+  if (fix->offload_noghost())
+    error->all(FLERR,"The 'ghost no' option cannot be used with sw/intel.");
+  #endif
+
+  #if defined(__INTEL_COMPILER)
+  if (__INTEL_COMPILER_BUILD_DATE < 20141023)
+    error->all(FLERR, "Intel compiler versions before "
+	       "15 Update 1 not supported for sw/intel");
+  #endif
+}
+
+/* ---------------------------------------------------------------------- */
+
+template <class flt_t, class acc_t>
+void PairSWIntel::pack_force_const(ForceConst<flt_t> &fc,
+                                   IntelBuffers<flt_t,acc_t> *buffers)
+{
+  int off_ccache = 0;
+  #ifdef _LMP_INTEL_OFFLOAD
+  if (_cop >= 0) off_ccache = 1;
+  #endif
+  buffers->grow_ccache(off_ccache, comm->nthreads);
+  _ccache_stride = buffers->ccache_stride();
+
+  int tp1 = atom->ntypes + 1;
+  fc.set_ntypes(tp1,memory,_cop);
+  buffers->set_ntypes(tp1);
+  flt_t **cutneighsq = buffers->get_cutneighsq();
+
+  // Repeat cutsq calculation because done after call to init_style
+  double cut, cutneigh;
+  for (int i = 1; i <= atom->ntypes; i++) {
+    for (int j = i; j <= atom->ntypes; j++) {
+      if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) {
+        cut = init_one(i,j);
+        cutneigh = cut + neighbor->skin;
+        cutsq[i][j] = cutsq[j][i] = cut*cut;
+        cutneighsq[i][j] = cutneighsq[j][i] = cutneigh * cutneigh;
+      }
+    }
+  }
+
+  _spq = 1;
+  for (int ii = 0; ii < tp1; ii++) {
+    int i = map[ii];
+    for (int jj = 0; jj < tp1; jj++) {
+      int j = map[jj];
+      if (i < 0 || j < 0 || ii == 0 || jj == 0) {
+	fc.p2[ii][jj].cutsq = 0;
+	fc.p2[ii][jj].cut = 0;
+	fc.p2[ii][jj].sigma_gamma = 0;
+	fc.p2f[ii][jj].cut = 0;
+	fc.p2f[ii][jj].powerp = 0;
+	fc.p2f[ii][jj].powerq = 0;
+	fc.p2f[ii][jj].sigma = 0;
+	fc.p2f[ii][jj].c1 = 0;
+	fc.p2f[ii][jj].c2 = 0;
+	fc.p2f[ii][jj].c3 = 0;
+	fc.p2f[ii][jj].c4 = 0;
+	fc.p2e[ii][jj].c5 = 0;
+	fc.p2e[ii][jj].c6 = 0;
+      } else {
+	int ijparam = elem2param[i][j][j];
+	fc.p2[ii][jj].cutsq = params[ijparam].cutsq;
+	fc.p2[ii][jj].cut = params[ijparam].cut;
+	fc.p2[ii][jj].sigma_gamma = params[ijparam].sigma_gamma;
+	fc.p2f[ii][jj].cut = params[ijparam].cut;
+	fc.p2f[ii][jj].powerp = params[ijparam].powerp;
+	fc.p2f[ii][jj].powerq = params[ijparam].powerq;
+	fc.p2f[ii][jj].sigma = params[ijparam].sigma;
+	fc.p2f[ii][jj].c1 = params[ijparam].c1;
+	fc.p2f[ii][jj].c2 = params[ijparam].c2;
+	fc.p2f[ii][jj].c3 = params[ijparam].c3;
+	fc.p2f[ii][jj].c4 = params[ijparam].c4;
+	fc.p2e[ii][jj].c5 = params[ijparam].c5;
+	fc.p2e[ii][jj].c6 = params[ijparam].c6;
+
+	double cutcut = params[ijparam].cut * params[ijparam].cut;
+	if (params[ijparam].cutsq >= cutcut)
+	  fc.p2[ii][jj].cutsq *= 0.98;
+
+	if (params[ijparam].powerp != 4.0 || params[ijparam].powerq != 0.0)
+	  _spq = 0;
+      }
+
+      for (int kk = 0; kk < tp1; kk++) {
+        int k = map[kk];
+	if (i < 0 || j < 0 || k < 0  || ii == 0 || jj == 0 || kk == 0) {
+	  fc.p3[ii][jj][kk].costheta = 0;
+	  fc.p3[ii][jj][kk].lambda_epsilon = 0;
+	  fc.p3[ii][jj][kk].lambda_epsilon2 = 0;
+	} else {
+	  int ijkparam = elem2param[i][j][k];
+	  fc.p3[ii][jj][kk].costheta = params[ijkparam].costheta;
+	  fc.p3[ii][jj][kk].lambda_epsilon = params[ijkparam].lambda_epsilon;
+	  fc.p3[ii][jj][kk].lambda_epsilon2 = params[ijkparam].lambda_epsilon2;
+	}
+      }
+    }
+  }
+
+  _host_pad = 1;
+  _offload_pad = 1;
+
+  if (INTEL_NBOR_PAD > 1)
+    _host_pad = INTEL_NBOR_PAD * sizeof(float) / sizeof(flt_t);
+
+  #ifdef _LMP_INTEL_OFFLOAD
+  if (_cop < 0) return;
+  FC_PACKED0_T *op2 = fc.p2[0];
+  FC_PACKED1_T *op2f = fc.p2f[0];
+  FC_PACKED2_T *op2e = fc.p2e[0];
+  FC_PACKED3_T *op3 = fc.p3[0][0];
+  flt_t * ocutneighsq = cutneighsq[0];
+  int tp1sq = tp1 * tp1;
+  int tp1cu = tp1sq * tp1;
+  if (op2 != NULL && op2f != NULL && op2e != NULL && op3 != NULL &&
+      ocutneighsq != NULL) {
+    #pragma offload_transfer target(mic:_cop) \
+      in(op2,op2f,op2e: length(tp1sq) alloc_if(0) free_if(0)) \
+      in(op3: length(tp1cu) alloc_if(0) free_if(0)) \
+      in(ocutneighsq: length(tp1sq))
+  }
+  #endif
+}
+
+/* ---------------------------------------------------------------------- */
+
+template <class flt_t>
+void PairSWIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
+                                                Memory *memory,
+                                                const int cop) {
+  if (ntypes != _ntypes) {
+    if (_ntypes > 0) {
+      fc_packed0 *op2 = p2[0];
+      fc_packed1 *op2f = p2f[0];
+      fc_packed2 *op2e = p2e[0];
+      fc_packed3 *op3 = p3[0][0];
+
+      #ifdef _LMP_INTEL_OFFLOAD
+      if (op2 != NULL && op2f != NULL && op2e != NULL && op3 != NULL &&
+          _cop >= 0) {
+        #pragma offload_transfer target(mic:_cop) \
+          nocopy(op2, op2f, op2e, op3: alloc_if(0) free_if(1))
+      }
+      #endif
+
+      _memory->destroy(op2);
+      _memory->destroy(op2f);
+      _memory->destroy(op2e);
+      _memory->destroy(op3);
+    }
+    if (ntypes > 0) {
+      _cop = cop;
+      memory->create(p2,ntypes,ntypes,"fc.p2");
+      memory->create(p2f,ntypes,ntypes,"fc.p2f");
+      memory->create(p2e,ntypes,ntypes,"fc.p2e");
+      memory->create(p3,ntypes,ntypes,ntypes,"fc.p3");
+
+      #ifdef _LMP_INTEL_OFFLOAD
+      fc_packed0 *op2 = p2[0];
+      fc_packed1 *op2f = p2f[0];
+      fc_packed2 *op2e = p2e[0];
+      fc_packed3 *op3 = p3[0][0];
+      int tp1sq = ntypes * ntypes;
+      int tp1cu = tp1sq * ntypes;
+      if (op2 != NULL && op2f != NULL && op2e != NULL && op3 != NULL &&
+          cop >= 0) {
+        #pragma offload_transfer target(mic:cop) \
+          nocopy(op2,op2f,op2e: length(tp1sq) alloc_if(1) free_if(0)) \
+          nocopy(op3: length(tp1cu) alloc_if(1) free_if(0))
+      }
+      #endif
+    }
+  }
+  _ntypes = ntypes;
+  _memory = memory;
+}
diff --git a/src/USER-INTEL/pair_sw_intel.h b/src/USER-INTEL/pair_sw_intel.h
new file mode 100755
index 0000000000..5bd54c5f49
--- /dev/null
+++ b/src/USER-INTEL/pair_sw_intel.h
@@ -0,0 +1,111 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(sw/intel,PairSWIntel)
+
+#else
+
+#ifndef LMP_PAIR_SW_INTEL_H
+#define LMP_PAIR_SW_INTEL_H
+
+#include "pair_sw.h"
+#include "fix_intel.h"
+
+namespace LAMMPS_NS {
+
+class PairSWIntel : public PairSW {
+ public:
+  PairSWIntel(class LAMMPS *);
+  virtual ~PairSWIntel();
+  virtual void compute(int, int);
+  virtual void init_style();
+
+ protected:
+  FixIntel *fix;
+  int _cop;
+  template <class flt_t> class ForceConst;
+
+  virtual void allocate();
+
+  template <class flt_t, class acc_t>
+  void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
+               const ForceConst<flt_t> &fc);
+  template <int SPQ, int EVFLAG, int EFLAG, class flt_t, class acc_t>
+  void eval(const int offload, const int vflag,
+            IntelBuffers<flt_t,acc_t> * buffers, const ForceConst<flt_t> &fc, 
+	    const int astart, const int aend, const int pad_width);
+
+  template <class flt_t, class acc_t>
+  void pack_force_const(ForceConst<flt_t> &fc,
+                        IntelBuffers<flt_t, acc_t> *buffers);
+
+  int _ccache_stride, _host_pad, _offload_pad, _spq;
+
+  // ----------------------------------------------------------------------
+
+  template <class flt_t>
+  class ForceConst {
+   public:
+    typedef struct {
+      flt_t cutsq, cut, sigma_gamma, pad;
+    } fc_packed0;
+    typedef struct {
+      flt_t powerp, powerq, cut, sigma, c1, c2, c3, c4;
+    } fc_packed1;
+    typedef struct {
+      flt_t c5, c6;
+    } fc_packed2;
+    typedef struct {
+      flt_t costheta, lambda_epsilon, lambda_epsilon2, pad;
+    } fc_packed3;
+
+    fc_packed0 **p2;
+    fc_packed1 **p2f;
+    fc_packed2 **p2e;
+    fc_packed3 ***p3;
+
+    ForceConst() : _ntypes(0)  {}
+    ~ForceConst() { set_ntypes(0, NULL, _cop); }
+
+    void set_ntypes(const int ntypes, Memory *memory, const int cop);
+
+   private:
+    int _ntypes, _cop;
+    Memory *_memory;
+  };
+  ForceConst<float> force_const_single;
+  ForceConst<double> force_const_double;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: The 'package intel' command is required for /intel styles
+
+Self-explanatory.
+
+E: The 'ghost no' option cannot be used with sw/intel.
+
+Self-explanatory.
+
+E: Intel compiler versions before 15 Update 1 not supported for sw/intel.
+
+Self-explanatory.
+
+*/
-- 
GitLab


From 925991ea8520d8954085363ba65a8ec383ef114c Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Mar 2015 21:46:19 +0000
Subject: [PATCH 291/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13174
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/accelerator_intel.h | 7 ++++++-
 src/neighbor.cpp        | 6 ++++--
 2 files changed, 10 insertions(+), 3 deletions(-)

diff --git a/src/accelerator_intel.h b/src/accelerator_intel.h
index 2f0179eb4b..ad856e41e3 100644
--- a/src/accelerator_intel.h
+++ b/src/accelerator_intel.h
@@ -34,7 +34,7 @@
   template <class flt_t, class acc_t>
   void bin_atoms(void *, int *);
 
-template <class flt_t, class acc_t, int>
+  template <class flt_t, class acc_t, int>
   void hbni(const int, NeighList *, void *, const int, const int, void *,
 	    const int offload_end = 0);
   template <class flt_t, class acc_t>
@@ -42,10 +42,14 @@ template <class flt_t, class acc_t, int>
   template <class flt_t, class acc_t, int>
   void hbnti(const int, NeighList *, void *, const int, const int, void *,
 	     const int offload_end = 0);
+  template <class flt_t, class acc_t, int>
+  void fbi(const int, NeighList *, void *, const int, const int, void *,
+	   const int offload_end = 0);
 
   void half_bin_no_newton_intel(class NeighList *);
   void half_bin_newton_intel(class NeighList *);
   void half_bin_newton_tri_intel(class NeighList *);
+  void full_bin_intel(class NeighList *);
 
 #endif /* !LMP_INSIDE_NEIGHBOR_H */
 
@@ -58,6 +62,7 @@ template <class flt_t, class acc_t, int>
   void half_bin_no_newton_intel(class NeighList *) {}
   void half_bin_newton_intel(class NeighList *) {}
   void half_bin_newton_tri_intel(class NeighList *) {}
+  void full_bin_intel(class NeighList *) {}
 
 #endif
 
diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index db4cbad693..8567d74297 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -1187,8 +1187,10 @@ void Neighbor::choose_build(int index, NeighRequest *rq)
                      "Neighbor include group not allowed with ghost neighbors");
         else pb = &Neighbor::full_nsq_ghost_omp;
       } else if (style == BIN) {
-        if (rq->ghost == 0) pb = &Neighbor::full_bin_omp;
-        else if (includegroup)
+        if (rq->ghost == 0) {
+	  if (rq->intel) pb = &Neighbor::full_bin_intel;
+	  else pb = &Neighbor::full_bin_omp;
+        } else if (includegroup)
           error->all(FLERR,
                      "Neighbor include group not allowed with ghost neighbors");
         else pb = &Neighbor::full_bin_ghost_omp;
-- 
GitLab


From 74ae72b74485aef662a43fbf2b1ea1a97f0a589c Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Mar 2015 21:47:09 +0000
Subject: [PATCH 292/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13175
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/pair_sw.html | 7 +++++++
 doc/pair_sw.txt  | 6 ++++++
 2 files changed, 13 insertions(+)

diff --git a/doc/pair_sw.html b/doc/pair_sw.html
index 040b4166ea..70611a5328 100644
--- a/doc/pair_sw.html
+++ b/doc/pair_sw.html
@@ -15,6 +15,8 @@
 </H3>
 <H3>pair_style sw/gpu command 
 </H3>
+<H3>pair_style sw/intel command 
+</H3>
 <H3>pair_style sw/omp command 
 </H3>
 <P><B>Syntax:</B>
@@ -164,6 +166,11 @@ by including their suffix, or you can use the <A HREF = "Section_start.html#star
 switch</A> when you invoke LAMMPS, or you can
 use the <A HREF = "suffix.html">suffix</A> command in your input script.
 </P>
+<P>When using the USER-INTEL package with this style, there is an
+additional 5 to 10 percent performance improvement when the
+Stillinger-Weber parameters p and q are set to 4 and 0 respectively.
+These parameters are common for modeling silicon and water.
+</P>
 <P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
 more instructions on how to use the accelerated styles effectively.
 </P>
diff --git a/doc/pair_sw.txt b/doc/pair_sw.txt
index 40f86682d3..b2f9f8a5f2 100644
--- a/doc/pair_sw.txt
+++ b/doc/pair_sw.txt
@@ -9,6 +9,7 @@
 pair_style sw command :h3
 pair_style sw/cuda command :h3
 pair_style sw/gpu command :h3
+pair_style sw/intel command :h3
 pair_style sw/omp command :h3
 
 [Syntax:]
@@ -158,6 +159,11 @@ by including their suffix, or you can use the "-suffix command-line
 switch"_Section_start.html#start_7 when you invoke LAMMPS, or you can
 use the "suffix"_suffix.html command in your input script.
 
+When using the USER-INTEL package with this style, there is an
+additional 5 to 10 percent performance improvement when the
+Stillinger-Weber parameters p and q are set to 4 and 0 respectively.
+These parameters are common for modeling silicon and water.
+
 See "Section_accelerate"_Section_accelerate.html of the manual for
 more instructions on how to use the accelerated styles effectively.
 
-- 
GitLab


From 4b2a1ce5e63be9d0f06a9c01d513ff3520e27d7e Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Mar 2015 21:47:29 +0000
Subject: [PATCH 293/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13176
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_commands.html | 2 +-
 doc/Section_commands.txt  | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/doc/Section_commands.html b/doc/Section_commands.html
index c54f1e8e49..922cd274df 100644
--- a/doc/Section_commands.html
+++ b/doc/Section_commands.html
@@ -499,7 +499,7 @@ KOKKOS, o = USER-OMP, t = OPT.
 <TR ALIGN="center"><TD ><A HREF = "pair_nm.html">nm/cut (o)</A></TD><TD ><A HREF = "pair_nm.html">nm/cut/coul/cut (o)</A></TD><TD ><A HREF = "pair_nm.html">nm/cut/coul/long (o)</A></TD><TD ><A HREF = "pair_peri.html">peri/eps</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "pair_peri.html">peri/lps (o)</A></TD><TD ><A HREF = "pair_peri.html">peri/pmb (o)</A></TD><TD ><A HREF = "pair_peri.html">peri/ves</A></TD><TD ><A HREF = "pair_reax.html">reax</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "pair_airebo.html">rebo (o)</A></TD><TD ><A HREF = "pair_resquared.html">resquared (go)</A></TD><TD ><A HREF = "pair_snap.html">snap</A></TD><TD ><A HREF = "pair_soft.html">soft (go)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_sw.html">sw (cgo)</A></TD><TD ><A HREF = "pair_table.html">table (gko)</A></TD><TD ><A HREF = "pair_tersoff.html">tersoff (co)</A></TD><TD ><A HREF = "pair_tersoff_mod.html">tersoff/mod (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_sw.html">sw (cgio)</A></TD><TD ><A HREF = "pair_table.html">table (gko)</A></TD><TD ><A HREF = "pair_tersoff.html">tersoff (co)</A></TD><TD ><A HREF = "pair_tersoff_mod.html">tersoff/mod (o)</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "pair_tersoff_zbl.html">tersoff/zbl (o)</A></TD><TD ><A HREF = "pair_coul.html">tip4p/cut (o)</A></TD><TD ><A HREF = "pair_coul.html">tip4p/long (o)</A></TD><TD ><A HREF = "pair_tri_lj.html">tri/lj (o)</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "pair_yukawa.html">yukawa (go)</A></TD><TD ><A HREF = "pair_yukawa_colloid.html">yukawa/colloid (go)</A></TD><TD ><A HREF = "pair_zbl.html">zbl (o)</A> 
 </TD></TR></TABLE></DIV>
diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt
index 3138cf9789..c2bfa0807e 100644
--- a/doc/Section_commands.txt
+++ b/doc/Section_commands.txt
@@ -813,7 +813,7 @@ KOKKOS, o = USER-OMP, t = OPT.
 "resquared (go)"_pair_resquared.html,
 "snap"_pair_snap.html,
 "soft (go)"_pair_soft.html,
-"sw (cgo)"_pair_sw.html,
+"sw (cgio)"_pair_sw.html,
 "table (gko)"_pair_table.html,
 "tersoff (co)"_pair_tersoff.html,
 "tersoff/mod (o)"_pair_tersoff_mod.html,
-- 
GitLab


From 68a85d9002eefafdbfeadbdd089fe80c852bf236 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Mar 2015 21:51:42 +0000
Subject: [PATCH 294/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13177
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index b648b07436..b5941868c6 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "24 Feb 2015"
+#define LAMMPS_VERSION "4 Mar 2015"
-- 
GitLab


From 6960d9742515220bb8c30bd77449ca34a6ab9b1b Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Mar 2015 21:51:44 +0000
Subject: [PATCH 295/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13178
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index 088fb6683e..f91a89ad09 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="24 Feb 2015 version">
+<META NAME="docnumber" CONTENT="4 Mar 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>24 Feb 2015 version 
+<CENTER><H4>4 Mar 2015 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index f5a86a8ba5..f62365d561 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="24 Feb 2015 version">
+<META NAME="docnumber" CONTENT="4 Mar 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-24 Feb 2015 version :c,h4
+4 Mar 2015 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From 45feeb1dcbe1c5e7d258d860718f3cdbc059bbd6 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Mar 2015 22:03:59 +0000
Subject: [PATCH 296/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13180
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/RIGID/fix_shake.cpp | 37 +++++++++++++++++++++++++++++++++++++
 src/RIGID/fix_shake.h   |  5 ++++-
 src/fix_respa.h         |  1 -
 3 files changed, 41 insertions(+), 2 deletions(-)

diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp
index 0dd6c85d5f..bf41b17a5b 100644
--- a/src/RIGID/fix_shake.cpp
+++ b/src/RIGID/fix_shake.cpp
@@ -205,6 +205,7 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) :
   // SHAKE vs RATTLE
 
   rattle = 0;
+  vflag_post_force = 0;
 
   // identify all SHAKE clusters
 
@@ -432,12 +433,14 @@ void FixShake::setup(int vflag)
   // half timestep constraint on pre-step, full timestep thereafter
 
   if (strstr(update->integrate_style,"verlet")) {
+    respa   = 0;   
     dtv     = update->dt;
     dtfsq   = 0.5 * update->dt * update->dt * force->ftm2v;
     FixShake::post_force(vflag);
     if (!rattle) dtfsq = update->dt * update->dt * force->ftm2v;
 
   } else {
+    respa  = 1;
     dtv = step_respa[0]; 
     dtf_innerhalf = 0.5 * step_respa[0] * force->ftm2v;
     dtf_inner = dtf_innerhalf;
@@ -564,6 +567,10 @@ void FixShake::post_force(int vflag)
     else if (shake_flag[m] == 4) shake4(m);
     else shake3angle(m);
   }
+  
+  // store vflag for coordinate_constraints_end_of_step()
+
+  vflag_post_force = vflag;
 }
 
 /* ----------------------------------------------------------------------
@@ -608,6 +615,10 @@ void FixShake::post_force_respa(int vflag, int ilevel, int iloop)
     else if (shake_flag[m] == 4) shake4(m);
     else shake3angle(m);
   }
+
+  // store vflag for coordinate_constraints_end_of_step()
+
+  vflag_post_force = vflag;
 }
 
 /* ----------------------------------------------------------------------
@@ -2665,3 +2676,29 @@ void *FixShake::extract(const char *str, int &dim)
   }
   return NULL;
 }
+
+
+
+/* ----------------------------------------------------------------------
+   wrapper method for end_of_step fixes which modify the coordinates
+------------------------------------------------------------------------- */
+
+void FixShake::coordinate_constraints_end_of_step() {
+  if (!respa) {
+    dtfsq   = 0.5 * update->dt * update->dt * force->ftm2v;
+    FixShake::post_force(vflag_post_force);
+    if (!rattle) dtfsq = update->dt * update->dt * force->ftm2v;
+  } 
+  else {
+    dtf_innerhalf = 0.5 * step_respa[0] * force->ftm2v;
+    dtf_inner = dtf_innerhalf;
+    // apply correction to all rRESPA levels
+    for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
+      ((Respa *) update->integrate)->copy_flevel_f(ilevel);
+      FixShake::post_force_respa(vflag_post_force,ilevel,loop_respa[ilevel]-1);
+      ((Respa *) update->integrate)->copy_f_flevel(ilevel);
+    }
+    if (!rattle) dtf_inner = step_respa[0] * force->ftm2v;
+  }
+}
+
diff --git a/src/RIGID/fix_shake.h b/src/RIGID/fix_shake.h
index 74e09d12d8..049971ca4c 100644
--- a/src/RIGID/fix_shake.h
+++ b/src/RIGID/fix_shake.h
@@ -46,19 +46,22 @@ class FixShake : public Fix {
   virtual int unpack_exchange(int, double *);
   virtual int pack_forward_comm(int, int *, double *, int, int *);
   virtual void unpack_forward_comm(int, int, double *);
+  virtual void coordinate_constraints_end_of_step();
 
   int dof(int);
   virtual void reset_dt();
   void *extract(const char *, int &);
 
  protected:
+  int vflag_post_force;                  // store the vflag of last post_force call
+  int respa;                             // 0 = vel. Verlet, 1 = respa
   int me,nprocs;
   int rattle;                            // 0 = SHAKE, 1 = RATTLE
   double tolerance;                      // SHAKE tolerance
   int max_iter;                          // max # of SHAKE iterations
   int output_every;                      // SHAKE stat output every so often
   bigint next_output;                    // timestep for next output
-
+  
                                          // settings from input command
   int *bond_flag,*angle_flag;            // bond/angle types to constrain
   int *type_flag;                        // constrain bonds to these types
diff --git a/src/fix_respa.h b/src/fix_respa.h
index d65587cdc9..7c7bd53a61 100644
--- a/src/fix_respa.h
+++ b/src/fix_respa.h
@@ -50,7 +50,6 @@ class FixRespa : public Fix {
 
 #endif
 #endif
-
 /* ERROR/WARNING messages:
 
 */
-- 
GitLab


From 8d52f22d670ac507dafa171d8a8604bf1698a4fb Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Mar 2015 22:04:46 +0000
Subject: [PATCH 297/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13181
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/RIGID/fix_rattle.cpp | 883 +++++++++++++++++++++++++++++++++++++++
 src/RIGID/fix_rattle.h   |  74 ++++
 2 files changed, 957 insertions(+)
 create mode 100644 src/RIGID/fix_rattle.cpp
 create mode 100644 src/RIGID/fix_rattle.h

diff --git a/src/RIGID/fix_rattle.cpp b/src/RIGID/fix_rattle.cpp
new file mode 100644
index 0000000000..6a693c6bc3
--- /dev/null
+++ b/src/RIGID/fix_rattle.cpp
@@ -0,0 +1,883 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Peter Wirnsberger (University of Cambridge)
+------------------------------------------------------------------------- */
+
+#include "mpi.h"
+#include "math.h"
+#include "stdlib.h"
+#include "string.h"
+#include "stdio.h"
+#include "fix_rattle.h"
+#include "atom.h"
+#include "atom_vec.h"
+#include "molecule.h"
+#include "update.h"
+#include "respa.h"
+#include "modify.h"
+#include "domain.h"
+#include "force.h"
+#include "bond.h"
+#include "angle.h"
+#include "comm.h"
+#include "group.h"
+#include "fix_respa.h"
+#include "math_const.h"
+#include "math_extra.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+using namespace MathConst;
+using namespace MathExtra;
+
+// set RATTLE_DEBUG = 1 to check constraints at end of timestep
+
+#define RATTLE_DEBUG 0
+#define RATTLE_TEST_VEL true
+#define RATTLE_TEST_POS true
+
+enum{V,VP,XSHAKE,X};
+
+/* ---------------------------------------------------------------------- */
+
+FixRattle::FixRattle(LAMMPS *lmp, int narg, char **arg) :
+  FixShake(lmp, narg, arg)
+{
+  rattle = 1;
+
+  // define timestep for velocity integration
+
+  dtfv = 0.5 * update->dt * force->ftm2v;
+
+  // allocate memory for unconstrained velocity update
+
+  vp = NULL;
+  grow_arrays(atom->nmax);
+
+  // default communication mode
+  // necessary for compatibility with SHAKE
+  // see pack_forward and unpack_forward
+
+  comm_mode = XSHAKE;
+  vflag_post_force = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixRattle::~FixRattle()
+{ 
+  memory->destroy(vp);
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixRattle::setmask()
+{
+  int mask = 0;
+  mask |= PRE_NEIGHBOR;
+  mask |= POST_FORCE; 
+  mask |= POST_FORCE_RESPA;
+  mask |= FINAL_INTEGRATE;
+  mask |= FINAL_INTEGRATE_RESPA;
+  if (RATTLE_DEBUG) mask |= END_OF_STEP;          
+  return mask;
+}
+
+/* ----------------------------------------------------------------------
+   initialize RATTLE and check that this is the last final_integrate fix
+------------------------------------------------------------------------- */
+
+void FixRattle::init() {
+
+  // initialise SHAKE first
+
+  FixShake::init();
+
+  // show a warning if any final-integrate fix comes after this one
+
+  int after = 0;
+  int flag = 0;
+  for (int i = 0; i < modify->nfix; i++) {
+    if (strcmp(id,modify->fix[i]->id) == 0) after = 1;
+    else if ((modify->fmask[i] & FINAL_INTEGRATE) && after) flag = 1;
+  }
+
+  if (flag && comm->me == 0)
+    error->warning(FLERR,
+                   "Fix rattle should come after all other integration fixes");
+}
+
+/* ----------------------------------------------------------------------
+   This method carries out an unconstrained velocity update first and
+   then applies the velocity corrections directly (v and vp are modified).
+------------------------------------------------------------------------- */
+
+void FixRattle::post_force(int vflag)
+{
+  // remember vflag for the coordinate correction in this->final_integrate
+
+  vflag_post_force = vflag;
+
+  // unconstrained velocity update by half a timestep
+  // similar to FixShake::unconstrained_update()
+
+  update_v_half_nocons();
+
+  // communicate the unconstrained velocities
+
+  if (nprocs > 1) {
+    comm_mode = VP;
+    comm->forward_comm_fix(this);
+  }
+
+  // correct the velocity for each molecule accordingly
+
+  int m;
+  for (int i = 0; i < nlist; i++) {
+    m = list[i];
+    if      (shake_flag[m] == 2)        vrattle2(m);   
+    else if (shake_flag[m] == 3)        vrattle3(m);  
+    else if (shake_flag[m] == 4)        vrattle4(m);  
+    else                                vrattle3angle(m); 
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixRattle::post_force_respa(int vflag, int ilevel, int iloop)
+{
+  // remember vflag for the coordinate correction in this->final_integrate
+
+  vflag_post_force = vflag;
+
+  // unconstrained velocity update by half a timestep
+  // similar to FixShake::unconstrained_update()
+
+  update_v_half_nocons_respa(ilevel);
+
+  // communicate the unconstrained velocities
+
+  if (nprocs > 1) {
+    comm_mode = VP;
+    comm->forward_comm_fix(this);
+  }
+
+  // correct the velocity for each molecule accordingly
+
+  int m;
+  for (int i = 0; i < nlist; i++) {
+    m = list[i];
+    if      (shake_flag[m] == 2)        vrattle2(m);
+    else if (shake_flag[m] == 3)        vrattle3(m);
+    else if (shake_flag[m] == 4)        vrattle4(m);
+    else                                vrattle3angle(m);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   let SHAKE calculate the constraining forces for the coordinates
+------------------------------------------------------------------------- */
+
+void FixRattle::final_integrate()
+{
+  comm_mode = XSHAKE;
+  FixShake::post_force(vflag_post_force);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixRattle::final_integrate_respa(int ilevel, int iloop)
+{
+  comm_mode = XSHAKE;
+  FixShake::post_force_respa(vflag_post_force, ilevel, iloop);
+}
+
+/* ----------------------------------------------------------------------
+   correct velocities of molecule m with 2 constraints bonds and 1 angle
+------------------------------------------------------------------------- */
+
+void FixRattle::vrattle3angle(int m)
+{
+  tagint i0,i1,i2;
+  int nlist,list[3];
+  double c[3], l[3], a[3][3], r01[3], imass[3],
+         r02[3], r12[3], vp01[3], vp02[3], vp12[3];
+
+  // local atom IDs and constraint distances
+  i0 = atom->map(shake_atom[m][0]);
+  i1 = atom->map(shake_atom[m][1]);
+  i2 = atom->map(shake_atom[m][2]);
+
+  // r01,r02,r12 = distance vec between atoms
+  MathExtra::sub3(x[i1],x[i0],r01);
+  MathExtra::sub3(x[i2],x[i0],r02);
+  MathExtra::sub3(x[i2],x[i1],r12);
+
+  // take into account periodicity
+  domain->minimum_image(r01);
+  domain->minimum_image(r02);
+  domain->minimum_image(r12);
+
+  // v01,v02,v12 = velocity differences 
+  MathExtra::sub3(vp[i1],vp[i0],vp01);
+  MathExtra::sub3(vp[i2],vp[i0],vp02);
+  MathExtra::sub3(vp[i2],vp[i1],vp12);
+
+  // matrix coeffs and rhs for lamda equations
+  if (rmass) {
+    imass[0] = 1.0/rmass[i0];
+    imass[1] = 1.0/rmass[i1];
+    imass[2] = 1.0/rmass[i2];
+  } else {
+    imass[0] = 1.0/mass[type[i0]];
+    imass[1] = 1.0/mass[type[i1]];
+    imass[2] = 1.0/mass[type[i2]];
+  }
+
+  // setup matrix
+  a[0][0]   =   (imass[1] + imass[0])   * MathExtra::dot3(r01,r01);
+  a[0][1]   =   (imass[0]           )   * MathExtra::dot3(r01,r02);
+  a[0][2]   =   (-imass[1]          )   * MathExtra::dot3(r01,r12);
+  a[1][0]   =   a[0][1];
+  a[1][1]   =   (imass[0] + imass[2])   * MathExtra::dot3(r02,r02); 
+  a[1][2]   =   (imass[2]           )   * MathExtra::dot3(r02,r12);
+  a[2][0]   =   a[0][2];
+  a[2][1]   =   a[1][2];
+  a[2][2]   =   (imass[2] + imass[1])   * MathExtra::dot3(r12,r12);
+
+  // sestup RHS
+  c[0]  = -MathExtra::dot3(vp01,r01);
+  c[1]  = -MathExtra::dot3(vp02,r02);
+  c[2]  = -MathExtra::dot3(vp12,r12);
+
+  // calculate the inverse matrix exactly
+  solve3x3exactly(a,c,l);
+
+  // add corrections to the velocities if processor owns atom
+  if (i0 < nlocal) {
+    for (int k=0; k<3; k++)  
+      v[i0][k]  -=  imass[0]*  (  l[0] * r01[k] + l[1] * r02[k] );
+  } 
+  if (i1 < nlocal) {
+    for (int k=0; k<3; k++)  
+      v[i1][k]  -=  imass[1] * ( -l[0] * r01[k] + l[2] * r12[k] );
+  }
+  if (i2 < nlocal) {
+    for (int k=0; k<3; k++) 
+      v[i2][k] -=   imass[2] * ( -l[1] * r02[k] - l[2] * r12[k] );
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixRattle::vrattle2(int m)
+{
+  tagint    i0, i1;
+  int       nlist,list[2];
+  double    imass[2], r01[3], vp01[3];
+
+  // local atom IDs and constraint distances
+  i0 = atom->map(shake_atom[m][0]);
+  i1 = atom->map(shake_atom[m][1]);
+
+  // r01 = distance vec between atoms, with PBC
+  MathExtra::sub3(x[i1],x[i0],r01);
+  domain->minimum_image(r01);
+
+  // v01 = distance vectors for velocities
+  MathExtra::sub3(vp[i1],vp[i0],vp01);
+
+  // matrix coeffs and rhs for lamda equations
+  if (rmass) {
+    imass[0] = 1.0/rmass[i0];
+    imass[1] = 1.0/rmass[i1];
+  } else {
+    imass[0] = 1.0/mass[type[i0]];
+    imass[1] = 1.0/mass[type[i1]];
+  }
+
+  // Lagrange multiplier: exact solution
+  double l01 = - MathExtra::dot3(r01,vp01) / 
+    (MathExtra::dot3(r01,r01) * (imass[0] + imass[1]));
+
+  // add corrections to the velocities if the process owns this atom
+  if (i0 < nlocal) {
+    for (int k=0; k<3; k++)  
+      v[i0][k] -= imass[0] * l01 * r01[k];
+  } 
+  if (i1 < nlocal) {
+    for (int k=0; k<3; k++) 
+      v[i1][k] -= imass[1] * (-l01) * r01[k];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixRattle::vrattle3(int m)
+{
+  tagint    i0,i1,i2;
+  int       nlist,list[3];
+  double    imass[3], r01[3], r02[3], vp01[3], vp02[3],
+            a[2][2],c[2],l[2];
+
+  // local atom IDs and constraint distances
+  i0 = atom->map(shake_atom[m][0]);
+  i1 = atom->map(shake_atom[m][1]);
+  i2 = atom->map(shake_atom[m][2]);
+
+  // r01,r02 = distance vec between atoms, with PBC
+  MathExtra::sub3(x[i1],x[i0],r01);
+  MathExtra::sub3(x[i2],x[i0],r02);
+ 
+  domain->minimum_image(r01);
+  domain->minimum_image(r02);
+
+  // vp01,vp02 =  distance vectors between velocities
+  MathExtra::sub3(vp[i1],vp[i0],vp01);
+  MathExtra::sub3(vp[i2],vp[i0],vp02);
+
+  if (rmass) {
+    imass[0] = 1.0/rmass[i0];
+    imass[1] = 1.0/rmass[i1];
+    imass[2] = 1.0/rmass[i2];
+  } else {
+    imass[0] = 1.0/mass[type[i0]];
+    imass[1] = 1.0/mass[type[i1]];
+    imass[2] = 1.0/mass[type[i2]];
+  }
+
+  // setup matrix
+  a[0][0]   =   (imass[1] + imass[0])   * MathExtra::dot3(r01,r01);
+  a[0][1]   =   (imass[0]           )   * MathExtra::dot3(r01,r02);
+  a[1][0]   =   a[0][1];
+  a[1][1]   =   (imass[0] + imass[2])   * MathExtra::dot3(r02,r02);
+
+  // setup RHS
+  c[0]  = - MathExtra::dot3(vp01,r01);
+  c[1]  = - MathExtra::dot3(vp02,r02);
+
+  // calculate the inverse 2x2 matrix exactly
+  solve2x2exactly(a,c,l);
+
+  // add corrections to the velocities if the process owns this atom
+  if (i0 < nlocal) {
+    for (int k=0; k<3; k++)  
+      v[i0][k] -= imass[0] * (  l[0] * r01[k] + l[1] * r02[k] );
+  } 
+  if (i1 < nlocal) 
+    for (int k=0; k<3; k++) {
+      v[i1][k] -= imass[1] * ( -l[0] * r01[k] );
+  }
+  if (i2 < nlocal) {
+    for (int k=0; k<3; k++) 
+      v[i2][k] -= imass[2] * ( -l[1] * r02[k] );
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixRattle::vrattle4(int m)
+{
+  tagint    i0,i1,i2,i3;
+  int       nlist,list[4];
+  double    imass[4], c[3], l[3], a[3][3],
+            r01[3], r02[3], r03[3], vp01[3], vp02[3], vp03[3];
+
+  // local atom IDs and constraint distances
+  i0 = atom->map(shake_atom[m][0]);
+  i1 = atom->map(shake_atom[m][1]);
+  i2 = atom->map(shake_atom[m][2]);
+  i3 = atom->map(shake_atom[m][3]);
+
+  // r01,r02,r12 = distance vec between atoms, with PBC
+  MathExtra::sub3(x[i1],x[i0],r01);
+  MathExtra::sub3(x[i2],x[i0],r02);
+  MathExtra::sub3(x[i3],x[i0],r03);
+
+  domain->minimum_image(r01);
+  domain->minimum_image(r02);
+  domain->minimum_image(r03);
+
+  // vp01,vp02,vp03 = distance vectors between velocities
+  MathExtra::sub3(vp[i1],vp[i0],vp01);
+  MathExtra::sub3(vp[i2],vp[i0],vp02);
+  MathExtra::sub3(vp[i3],vp[i0],vp03);
+
+  // matrix coeffs and rhs for lamda equations
+  if (rmass) {
+    imass[0] = 1.0/rmass[i0];
+    imass[1] = 1.0/rmass[i1];
+    imass[2] = 1.0/rmass[i2];
+    imass[3] = 1.0/rmass[i3];
+  } else {
+    imass[0] = 1.0/mass[type[i0]];
+    imass[1] = 1.0/mass[type[i1]];
+    imass[2] = 1.0/mass[type[i2]];
+    imass[3] = 1.0/mass[type[i3]];
+  }
+
+  // setup matrix
+  a[0][0]   =   (imass[0] + imass[1])   * MathExtra::dot3(r01,r01);
+  a[0][1]   =   (imass[0]           )   * MathExtra::dot3(r01,r02);
+  a[0][2]   =   (imass[0]           )   * MathExtra::dot3(r01,r03);
+  a[1][0]   =   a[0][1];
+  a[1][1]   =   (imass[0] + imass[2])   * MathExtra::dot3(r02,r02);
+  a[1][2]   =   (imass[0]           )   * MathExtra::dot3(r02,r03);
+  a[2][0]   =   a[0][2];
+  a[2][1]   =   a[1][2];
+  a[2][2]   =   (imass[0] + imass[3])   * MathExtra::dot3(r03,r03);
+
+  // setup RHS
+  c[0]  = - MathExtra::dot3(vp01,r01);
+  c[1]  = - MathExtra::dot3(vp02,r02);
+  c[2]  = - MathExtra::dot3(vp03,r03);
+
+  // calculate the inverse 3x3 matrix exactly
+  solve3x3exactly(a,c,l);
+
+  // add corrections to the velocities if the process owns this atom
+  if (i0 < nlocal) {
+    for (int k=0; k<3; k++) 
+      v[i0][k] -= imass[0] * (  l[0] * r01[k] + l[1] * r02[k] + l[2] * r03[k]);
+  } 
+  if (i1 < nlocal) {
+    for (int k=0; k<3; k++) 
+      v[i1][k] -= imass[1] * (-l[0] * r01[k]); 
+  }
+  if (i2 < nlocal) {
+    for (int k=0; k<3; k++) 
+      v[i2][k] -= imass[2] * ( -l[1] * r02[k]);
+  }
+  if (i3 < nlocal) {
+    for (int k=0; k<3; k++) 
+      v[i3][k] -= imass[3] * ( -l[2] * r03[k]);                 
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixRattle::solve2x2exactly(const double a[][2], 
+                                const double c[], double l[])
+{
+  double determ, determinv;
+
+  // calculate the determinant of the matrix
+  determ = a[0][0] * a[1][1] - a[0][1] * a[1][0];
+
+  // check if matrix is actually invertible
+  if (determ == 0.0) error->one(FLERR,"RATTLE determinant = 0.0");
+  determinv = 1.0/determ;
+
+  // Calcualte the solution:  (l01, l02)^T = A^(-1) * c
+  l[0] = determinv * ( a[1][1] * c[0]  - a[0][1] * c[1]);
+  l[1] = determinv * (-a[1][0] * c[0]  + a[0][0] * c[1]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixRattle::solve3x3exactly(const double a[][3], 
+                                const double c[], double l[])
+{
+  double ai[3][3];
+  double determ, determinv;
+  
+  // calculate the determinant of the matrix
+  determ = a[0][0]*a[1][1]*a[2][2] + a[0][1]*a[1][2]*a[2][0] + 
+    a[0][2]*a[1][0]*a[2][1] - a[0][0]*a[1][2]*a[2][1] - 
+    a[0][1]*a[1][0]*a[2][2] - a[0][2]*a[1][1]*a[2][0];
+  
+  // check if matrix is actually invertible
+  if (determ == 0.0) error->one(FLERR,"Rattle determinant = 0.0");
+
+  // calculate the inverse 3x3 matrix: A^(-1) = (ai_jk)
+  determinv = 1.0/determ;
+  ai[0][0] =  determinv * (a[1][1]*a[2][2] - a[1][2]*a[2][1]);
+  ai[0][1] = -determinv * (a[0][1]*a[2][2] - a[0][2]*a[2][1]); 
+  ai[0][2] =  determinv * (a[0][1]*a[1][2] - a[0][2]*a[1][1]);
+  ai[1][0] = -determinv * (a[1][0]*a[2][2] - a[1][2]*a[2][0]);
+  ai[1][1] =  determinv * (a[0][0]*a[2][2] - a[0][2]*a[2][0]);
+  ai[1][2] = -determinv * (a[0][0]*a[1][2] - a[0][2]*a[1][0]);
+  ai[2][0] =  determinv * (a[1][0]*a[2][1] - a[1][1]*a[2][0]);
+  ai[2][1] = -determinv * (a[0][0]*a[2][1] - a[0][1]*a[2][0]);
+  ai[2][2] =  determinv * (a[0][0]*a[1][1] - a[0][1]*a[1][0]);
+
+  // calculate the solution:  (l01, l02, l12)^T = A^(-1) * c
+  for (int i=0; i<3; i++) {
+    l[i] = 0;
+    for (int j=0; j<3; j++) 
+      l[i] += ai[i][j] * c[j];
+  }  
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixRattle::reset_dt()
+{
+  FixShake::reset_dt();
+  dtfv = 0.5 * update->dt * force->ftm2v;
+}
+
+/* ----------------------------------------------------------------------
+   carry out an unconstrained velocity update (vp is modified)
+------------------------------------------------------------------------- */
+
+void FixRattle::update_v_half_nocons()
+{
+  double dtfvinvm;
+  if (rmass) {
+    for (int i = 0; i < nlocal; i++) {
+      if (shake_flag[i]) {
+        dtfvinvm = dtfv / rmass[i];
+        for (int k=0; k<3; k++)
+          vp[i][k] = v[i][k] + dtfvinvm * f[i][k];
+      }
+      else
+        vp[i][0] = vp[i][1] = vp[i][2] = 0;
+    }
+  }
+  else {
+    for (int i = 0; i < nlocal; i++) {
+      dtfvinvm = dtfv/mass[type[i]];
+      if (shake_flag[i]) {
+        for (int k=0; k<3; k++)
+          vp[i][k] = v[i][k] + dtfvinvm * f[i][k];
+      }
+      else
+        vp[i][0] = vp[i][1] = vp[i][2] = 0;
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixRattle::update_v_half_nocons_respa(int ilevel)
+{
+  // select timestep for current level
+  dtfv = 0.5 * step_respa[ilevel] * force->ftm2v;
+
+  // carry out unconstrained velocity update
+  update_v_half_nocons();
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local atom-based arrays
+------------------------------------------------------------------------- */
+
+double FixRattle::memory_usage()
+{
+  int nmax = atom->nmax;
+  double bytes = FixShake::memory_usage();
+  bytes += nmax*3 * sizeof(double);
+  return bytes;
+}
+
+/* ----------------------------------------------------------------------
+   allocate local atom-based arrays
+------------------------------------------------------------------------- */
+
+void FixRattle::grow_arrays(int nmax)
+{
+  FixShake::grow_arrays(nmax);
+  memory->destroy(vp);
+  memory->create(vp,nmax,3,"rattle:vp");
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixRattle::pack_forward_comm(int n, int *list, double *buf,
+                                 int pbc_flag, int *pbc)
+{
+  int i,j,m;
+  m = 0;
+
+  switch (comm_mode) {
+    case XSHAKE:
+      m = FixShake::pack_forward_comm(n, list, buf, pbc_flag, pbc);
+      break;
+    case VP:
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        buf[m++] = vp[j][0];
+        buf[m++] = vp[j][1];
+        buf[m++] = vp[j][2];
+      }
+      break;
+
+    case V:
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        buf[m++] = v[j][0];
+        buf[m++] = v[j][1];
+        buf[m++] = v[j][2];
+      }
+      break;
+
+    case X:
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        buf[m++] = x[j][0];
+        buf[m++] = x[j][1];
+        buf[m++] = x[j][2];
+      }
+      break;
+  }
+  return m;
+} 
+
+/* ---------------------------------------------------------------------- */
+
+void FixRattle::unpack_forward_comm(int n, int first, double *buf)
+{
+  int i, m, last;
+  m = 0;
+  last = first + n;
+
+  switch (comm_mode) {
+    case XSHAKE:
+      FixShake::unpack_forward_comm(n, first,buf);
+      break;
+
+    case VP:
+      for (i = first; i < last; i++) {
+        vp[i][0] = buf[m++];
+        vp[i][1] = buf[m++];
+        vp[i][2] = buf[m++];
+      }
+      break;
+
+    case V:
+      for (i = first; i < last; i++) {
+        v[i][0] = buf[m++];
+        v[i][1] = buf[m++];
+        v[i][2] = buf[m++];
+      }
+      break;
+
+    case X:
+      for (i = first; i < last; i++) {
+        x[i][0] = buf[m++];
+        x[i][1] = buf[m++];
+        x[i][2] = buf[m++];
+      }
+      break;
+  }
+}
+
+
+/* ----------------------------------------------------------------------
+   wrapper method for end_of_step fixes which modify the coordinates
+------------------------------------------------------------------------- */
+
+void FixRattle::coordinate_constraints_end_of_step() {
+  comm_mode = XSHAKE;
+  FixShake::coordinate_constraints_end_of_step();
+}
+
+
+/* ----------------------------------------------------------------------
+   DEBUGGING methods
+   The functions below allow you to check whether the 
+     coordinate and velocity constraints are satisfied at the
+     end of the timestep
+   only enabled if RATTLE_DEBUG is set to 1 at top of file
+   checkX tests if shakeX and vrattleX worked as expected
+------------------------------------------------------------------------- */
+
+void FixRattle::end_of_step()
+{
+  // communicate velocities and coordinates (x and v)
+  if (nprocs > 1) {
+    comm_mode = V;
+    comm->forward_comm_fix(this); 
+    comm_mode = X;
+    comm->forward_comm_fix(this);
+  }
+  if (!check_constraints(v, RATTLE_TEST_POS, RATTLE_TEST_VEL)) {
+    error->one(FLERR, "RATTLE failed!");
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+bool FixRattle::check_constraints(double **v, bool checkr, bool checkv)
+{
+  int m;
+  bool ret = true;
+  int i=0;
+  while (i < nlist && ret) {
+    m = list[i];
+    if      (shake_flag[m] == 2)     ret =   check2(v,m,checkr,checkv); 
+    else if (shake_flag[m] == 3)     ret =   check3(v,m,checkr,checkv); 
+    else if (shake_flag[m] == 4)     ret =   check4(v,m,checkr,checkv); 
+    else                             ret =   check3angle(v,m,checkr,checkv);
+    i++;
+  }
+  return ret;
+}
+
+/* ---------------------------------------------------------------------- */
+
+bool FixRattle::check2(double **v, int m, bool checkr, bool checkv)
+{
+  bool      stat;
+  double    r01[3],v01[3];
+  const double tol = tolerance;
+  double bond1 = bond_distance[shake_type[m][0]];
+ 
+  tagint i0 = atom->map(shake_atom[m][0]);
+  tagint i1 = atom->map(shake_atom[m][1]);
+
+  MathExtra::sub3(x[i1],x[i0],r01);
+  domain->minimum_image(r01);
+  MathExtra::sub3(v[i1],v[i0],v01);
+
+  stat = !(checkr && (fabs(sqrt(MathExtra::dot3(r01,r01)) - bond1) > tol));
+  if (!stat)   
+     error->one(FLERR,"Coordinate constraints are not satisfied "
+                "up to desired tolerance");
+
+  stat = !(checkv && (fabs(MathExtra::dot3(r01,v01)) > tol));
+  if (!stat)   
+     error->one(FLERR,"Velocity constraints are not satisfied "
+                "up to desired tolerance");
+  return stat;
+}
+
+/* ---------------------------------------------------------------------- */
+
+bool FixRattle::check3(double **v, int m, bool checkr, bool checkv)
+{
+  bool      stat;
+  tagint    i0,i1,i2;
+  double    r01[3], r02[3], v01[3], v02[3];
+  const double tol = tolerance;
+  double bond1 = bond_distance[shake_type[m][0]];
+  double bond2 = bond_distance[shake_type[m][1]];
+ 
+  i0 = atom->map(shake_atom[m][0]);
+  i1 = atom->map(shake_atom[m][1]);
+  i2 = atom->map(shake_atom[m][2]);
+
+  MathExtra::sub3(x[i1],x[i0],r01);
+  MathExtra::sub3(x[i2],x[i0],r02);
+ 
+  domain->minimum_image(r01);
+  domain->minimum_image(r02);
+
+  MathExtra::sub3(v[i1],v[i0],v01);
+  MathExtra::sub3(v[i2],v[i0],v02);
+
+  stat = !(checkr && (fabs(sqrt(MathExtra::dot3(r01,r01)) - bond1) > tol ||
+                      fabs(sqrt(MathExtra::dot3(r02,r02))-bond2) > tol));
+  if (!stat)   
+     error->one(FLERR,"Coordinate constraints are not satisfied "
+                "up to desired tolerance");
+
+  stat = !(checkv && (fabs(MathExtra::dot3(r01,v01)) > tol || 
+                      fabs(MathExtra::dot3(r02,v02)) > tol));
+  if (!stat)   
+     error->one(FLERR,"Velocity constraints are not satisfied "
+                "up to desired tolerance!");
+  return stat;
+}
+
+/* ---------------------------------------------------------------------- */
+
+bool FixRattle::check4(double **v, int m, bool checkr, bool checkv)
+{
+  bool stat = true;
+  const double tol = tolerance;
+  double r01[3], r02[3], r03[3], v01[3], v02[3], v03[3];
+
+  int i0 = atom->map(shake_atom[m][0]);
+  int i1 = atom->map(shake_atom[m][1]);
+  int i2 = atom->map(shake_atom[m][2]);
+  int i3 = atom->map(shake_atom[m][3]);
+  double bond1 = bond_distance[shake_type[m][0]];
+  double bond2 = bond_distance[shake_type[m][1]];
+  double bond3 = bond_distance[shake_type[m][2]];
+
+  MathExtra::sub3(x[i1],x[i0],r01);
+  MathExtra::sub3(x[i2],x[i0],r02);
+  MathExtra::sub3(x[i3],x[i0],r03);
+
+  domain->minimum_image(r01);
+  domain->minimum_image(r02);
+  domain->minimum_image(r03);
+
+  MathExtra::sub3(v[i1],v[i0],v01);
+  MathExtra::sub3(v[i2],v[i0],v02);
+  MathExtra::sub3(v[i3],v[i0],v03);
+
+  stat = !(checkr && (fabs(sqrt(MathExtra::dot3(r01,r01)) - bond1) > tol || 
+                      fabs(sqrt(MathExtra::dot3(r02,r02))-bond2) > tol || 
+                      fabs(sqrt(MathExtra::dot3(r03,r03))-bond3) > tol));
+  if (!stat)   
+     error->one(FLERR,"Coordinate constraints are not satisfied "
+                "up to desired tolerance!");
+
+  stat = !(checkv && (fabs(MathExtra::dot3(r01,v01)) > tol || 
+                      fabs(MathExtra::dot3(r02,v02)) > tol || 
+                      fabs(MathExtra::dot3(r03,v03)) > tol));
+  if (!stat)   
+     error->one(FLERR,"Velocity constraints are not satisfied "
+                "up to desired tolerance!");
+  return stat;
+}
+
+/* ---------------------------------------------------------------------- */
+
+bool FixRattle::check3angle(double **v, int m, bool checkr, bool checkv)
+{
+  bool stat = true;
+  const double tol = tolerance;
+  double r01[3], r02[3], r12[3], v01[3], v02[3], v12[3];
+
+  int i0 = atom->map(shake_atom[m][0]);
+  int i1 = atom->map(shake_atom[m][1]);
+  int i2 = atom->map(shake_atom[m][2]);
+  double bond1 = bond_distance[shake_type[m][0]];
+  double bond2 = bond_distance[shake_type[m][1]];
+  double bond12 = angle_distance[shake_type[m][2]];
+
+  MathExtra::sub3(x[i1],x[i0],r01);
+  MathExtra::sub3(x[i2],x[i0],r02);
+  MathExtra::sub3(x[i2],x[i1],r12);
+
+  domain->minimum_image(r01);
+  domain->minimum_image(r02);
+  domain->minimum_image(r12);
+
+  MathExtra::sub3(v[i1],v[i0],v01);
+  MathExtra::sub3(v[i2],v[i0],v02);
+  MathExtra::sub3(v[i2],v[i1],v12);
+
+  stat = !(checkr && (fabs(sqrt(MathExtra::dot3(r01,r01)) - bond1) > tol || 
+                      fabs(sqrt(MathExtra::dot3(r02,r02))-bond2) > tol || 
+                      fabs(sqrt(MathExtra::dot3(r12,r12))-bond12) > tol));
+  if (!stat)   
+     error->one(FLERR,"Coordinate constraints are not satisfied "
+                "up to desired tolerance!");
+
+  stat = !(checkv && (fabs(MathExtra::dot3(r01,v01)) > tol || 
+                      fabs(MathExtra::dot3(r02,v02)) > tol || 
+                      fabs(MathExtra::dot3(r12,v12)) > tol));
+  if (!stat)   
+     error->one(FLERR,"Velocity constraints are not satisfied "
+                "up to desired tolerance!");
+  return stat;
+}
diff --git a/src/RIGID/fix_rattle.h b/src/RIGID/fix_rattle.h
new file mode 100644
index 0000000000..b06117c274
--- /dev/null
+++ b/src/RIGID/fix_rattle.h
@@ -0,0 +1,74 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(rattle,FixRattle)
+
+#else
+
+#ifndef LMP_FIX_RATTLE_H
+#define LMP_FIX_RATTLE_H
+
+#include "fix.h"
+#include "fix_shake.h"
+
+namespace LAMMPS_NS {
+
+class FixRattle : public FixShake {
+ public:
+  double **vp;                // array for unconstrained velocities
+  double dtfv;                // timestep for velocity update
+  int comm_mode;              // mode for communication pack/unpack
+
+  FixRattle(class LAMMPS *, int, char **);
+  ~FixRattle();
+  int setmask();
+  virtual void init();
+  virtual void post_force(int);
+  virtual void post_force_respa(int, int, int);
+  virtual void final_integrate();
+  virtual void final_integrate_respa(int,int);
+  virtual void coordinate_constraints_end_of_step();
+
+  virtual double memory_usage();
+  virtual void grow_arrays(int);
+  virtual int pack_forward_comm(int, int *, double *, int, int *);
+  virtual void unpack_forward_comm(int, int, double *);
+  virtual void reset_dt();
+
+ private:
+  void update_v_half_nocons();
+  void update_v_half_nocons_respa(int);
+
+  void vrattle2(int m);
+  void vrattle3(int m);
+  void vrattle4(int m);
+  void vrattle3angle(int m);
+  void solve3x3exactly(const double a[][3], const double c[], double l[]);
+  void solve2x2exactly(const double a[][2], const double c[], double l[]);
+
+  // debugging methosd
+
+  bool check3angle(double ** v, int m, bool checkr, bool checkv);
+  bool check2(double **v, int m, bool checkr, bool checkv);
+  bool check3(double **v, int m, bool checkr, bool checkv);
+  bool check4(double **v, int m, bool checkr, bool checkv);
+  bool check_constraints(double **v, bool checkr, bool checkv);
+  void end_of_step();
+};
+
+}
+
+#endif
+#endif
-- 
GitLab


From c92b71f0ae80f4cf7bebeab8c532d6b49e6f446c Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Mar 2015 22:08:07 +0000
Subject: [PATCH 298/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13182
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/fix_shake.html | 55 ++++++++++++++++++++++++++++++++++++++++--
 doc/fix_shake.txt  | 60 ++++++++++++++++++++++++++++++++++++++++++++--
 2 files changed, 111 insertions(+), 4 deletions(-)

diff --git a/doc/fix_shake.html b/doc/fix_shake.html
index c1f62b8ac7..10106b216c 100644
--- a/doc/fix_shake.html
+++ b/doc/fix_shake.html
@@ -15,11 +15,11 @@
 </H3>
 <P><B>Syntax:</B>
 </P>
-<PRE>fix ID group-ID shake tol iter N constraint values ... keyword value ... 
+<PRE>fix ID group-ID <I>shake/rattle</I> tol iter N constraint values ... keyword value ... 
 </PRE>
 <UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
 
-<LI>shake = style name of this fix command 
+<LI>shake or rattle = style name of this fix command 
 
 <LI>tol = accuracy tolerance of SHAKE solution 
 
@@ -51,11 +51,32 @@
 fix 1 sub shake 0.0001 20 10 t 5 6 m 1.0 a 31
 fix 1 sub shake 0.0001 20 10 t 5 6 m 1.0 a 31 mol myMol 
 </PRE>
+<PRE>fix 1 sub rattle 0.0001 20 10 t 5 6 m 1.0 a 31
+fix 1 sub rattle 0.0001 20 10 t 5 6 m 1.0 a 31 mol myMol 
+</PRE>
 <P><B>Description:</B>
 </P>
 <P>Apply bond and angle constraints to specified bonds and angles in the
 simulation.  This typically enables a longer timestep.
 </P>
+<P><B>SHAKE vs. RATTLE:</B>
+</P>
+<P>The SHAKE algorithm was invented for schemes such as Verlet, where only the coordinates 
+are integrated and the velocities are approximated as finite differences to the trajectories (<A HREF = "#Ryckaert">Ryckaert et al. (1977)</A>). 
+If the velocities are integrated explicitly, for example with velocity Verlet, 
+a second set of constraining forces is required in order to eliminate velocity components along the bonds (<A HREF = "#Andersen">Andersen (1983)</A>). 
+</P>
+<P>In order to formulate the individual constraints for SHAKE and RATTLE, let us focus on a single molecule whose 
+bonds are to be constrained. Let image(Eqs/fix_rattle_ri.jpg) and image(Eqs/fix_rattle_vi.jpg) be the position and velocity of atom <I>i</I> at time <I>n</I>, for <I>i</I>=1,...,<I>N</I>, where <I>N</I> is the number of sites of our reference molecule. The distance vector between sites <I>i</I> and <I>j</I> is given by image(Eqs/fix_rattle_rij.jpg). The constraints can then be formulated as
+</P>
+<CENTER><IMG SRC = "Eqs/fix_rattle_constraints.jpg">
+</CENTER>
+<P>The SHAKE algorithm satisfies the first condition, i.e. the sites at time <I>n+1</I> will have the desired separations image(Eqs/fix_rattle_dij.jpg) immediately after the coordinates are integrated. 
+If we also enforce the second condition, the velocity components along the bonds will vanish. 
+RATTLE satisfies both conditions and fix rattle is implemented in a way that it uses fix shake for dealing with the coordinate constraints. Therefore all the information about SHAKE below is also relevant for RATTLE.
+</P>
+<P><B>SHAKE:</B>
+</P>
 <P>Each timestep the specified bonds and angles are reset to their
 equilibrium lengths and angular values via the well-known SHAKE
 algorithm.  This is done by applying an additional constraint force so
@@ -144,6 +165,24 @@ more instructions on how to use the accelerated styles effectively.
 </P>
 <HR>
 
+<P><B>RATTLE:</B>
+</P>
+<P>The velocity constraints lead to a linear system of equations which
+can be solved analytically. The implementation of the algorithm in LAMMPS
+closely follows <A HREF = "#Andersen">Andersen (1983)</A>. 
+</P>
+<P>IMPORTANT NOTE: This command modifies forces and velocities and 
+it has to come after all other integration fixes. If you define other
+fixes that modify velocities or forces after fix rattle operates, 
+then this fix will not take them into account and the time integration
+will typically not satisfy the RATTLE constraints. You can check whether
+the constraints work correctly by setting the value of RATTLE_DEBUG in fix_rattle.cpp
+to 1 and recompiling LAMMPS.
+</P>
+<P>IMPORTANT NOTE: RATTLE does not support cuda at the moment.
+</P>
+<HR>
+
 <P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
 </P>
 <P>No information about this fix is written to <A HREF = "restart.html">binary restart
@@ -173,4 +212,16 @@ of SHAKE parameters and monitoring the energy versus time.
 </P>
 <P><B>Default:</B> none
 </P>
+<HR>
+
+<A NAME = "Ryckaert"></A>
+
+<P><B>(Ryckaert)</B> J.-P. Ryckaert, G. Ciccotti and H. J. C. Berendsen, 
+Journal of Computational Physics, 23, 327–341 (1977).
+</P>
+<A NAME = "Andersen"></A>
+
+<P><B>(Andersen)</B> H. Andersen,
+Journal of Computational Physics, 52, 24-34 (1983).
+</P>
 </HTML>
diff --git a/doc/fix_shake.txt b/doc/fix_shake.txt
index edcb10ea2a..c9e4d8a1f9 100644
--- a/doc/fix_shake.txt
+++ b/doc/fix_shake.txt
@@ -11,10 +11,10 @@ fix shake/cuda command :h3
 
 [Syntax:]
 
-fix ID group-ID shake tol iter N constraint values ... keyword value ... :pre
+fix ID group-ID {shake/rattle} tol iter N constraint values ... keyword value ... :pre
 
 ID, group-ID are documented in "fix"_fix.html command :ulb,l
-shake = style name of this fix command :l
+shake or rattle = style name of this fix command :l
 tol = accuracy tolerance of SHAKE solution :l
 iter = max # of iterations in each SHAKE solution :l
 N = print SHAKE statistics every this many timesteps (0 = never) :l
@@ -35,12 +35,34 @@ keyword = {mol} :l
 fix 1 sub shake 0.0001 20 10 b 4 19 a 3 5 2
 fix 1 sub shake 0.0001 20 10 t 5 6 m 1.0 a 31
 fix 1 sub shake 0.0001 20 10 t 5 6 m 1.0 a 31 mol myMol :pre
+fix 1 sub rattle 0.0001 20 10 t 5 6 m 1.0 a 31
+fix 1 sub rattle 0.0001 20 10 t 5 6 m 1.0 a 31 mol myMol :pre
 
 [Description:]
 
 Apply bond and angle constraints to specified bonds and angles in the
 simulation.  This typically enables a longer timestep.
 
+
+[SHAKE vs. RATTLE:]
+
+The SHAKE algorithm was invented for schemes such as Verlet, where only the coordinates 
+are integrated and the velocities are approximated as finite differences to the trajectories ("Ryckaert et al. (1977)"_#Ryckaert). 
+If the velocities are integrated explicitly, for example with velocity Verlet, 
+a second set of constraining forces is required in order to eliminate velocity components along the bonds ("Andersen (1983)"_#Andersen). 
+
+In order to formulate the individual constraints for SHAKE and RATTLE, let us focus on a single molecule whose 
+bonds are to be constrained. Let image(Eqs/fix_rattle_ri.jpg) and image(Eqs/fix_rattle_vi.jpg) be the position and velocity of atom {i} at time {n}, for {i}=1,...,{N}, where {N} is the number of sites of our reference molecule. The distance vector between sites {i} and {j} is given by image(Eqs/fix_rattle_rij.jpg). The constraints can then be formulated as
+
+:c,image(Eqs/fix_rattle_constraints.jpg)
+
+The SHAKE algorithm satisfies the first condition, i.e. the sites at time {n+1} will have the desired separations image(Eqs/fix_rattle_dij.jpg) immediately after the coordinates are integrated. 
+If we also enforce the second condition, the velocity components along the bonds will vanish. 
+RATTLE satisfies both conditions and fix rattle is implemented in a way that it uses fix shake for dealing with the coordinate constraints. Therefore all the information about SHAKE below is also relevant for RATTLE.
+
+[SHAKE:]
+
+
 Each timestep the specified bonds and angles are reset to their
 equilibrium lengths and angular values via the well-known SHAKE
 algorithm.  This is done by applying an additional constraint force so
@@ -92,6 +114,7 @@ satisfy the SHAKE constraints.  The solution for this is to make sure
 that fix shake is defined in your input script after any other fixes
 which add or change forces (to atoms that fix shake operates on).
 
+
 :line
 
 The {mol} keyword should be used when other commands, such as "fix
@@ -127,6 +150,27 @@ use the "suffix"_suffix.html command in your input script.
 See "Section_accelerate"_Section_accelerate.html of the manual for
 more instructions on how to use the accelerated styles effectively.
 
+:line
+
+
+[RATTLE:]
+
+
+The velocity constraints lead to a linear system of equations which
+can be solved analytically. The implementation of the algorithm in LAMMPS
+closely follows "Andersen (1983)"_#Andersen. 
+	
+IMPORTANT NOTE: This command modifies forces and velocities and 
+it has to come after all other integration fixes. If you define other
+fixes that modify velocities or forces after fix rattle operates, 
+then this fix will not take them into account and the time integration
+will typically not satisfy the RATTLE constraints. You can check whether
+the constraints work correctly by setting the value of RATTLE_DEBUG in fix_rattle.cpp
+to 1 and recompiling LAMMPS.
+
+IMPORTANT NOTE: RATTLE does not support cuda at the moment.
+
+
 :line
 
 [Restart, fix_modify, output, run start/stop, minimize info:]
@@ -157,3 +201,15 @@ of SHAKE parameters and monitoring the energy versus time.
 [Related commands:] none
 
 [Default:] none
+
+:line 
+ 
+:link(Ryckaert)
+[(Ryckaert)] J.-P. Ryckaert, G. Ciccotti and H. J. C. Berendsen, 
+Journal of Computational Physics, 23, 327–341 (1977).
+ 
+:link(Andersen)
+[(Andersen)] H. Andersen,
+Journal of Computational Physics, 52, 24-34 (1983).
+
+
-- 
GitLab


From 2cf4762097fbc1712ddfefaa6bd0de6cbf463946 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Mar 2015 22:16:46 +0000
Subject: [PATCH 299/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13183
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Eqs/fix_rattle_constraints.tex | 9 +++++++++
 doc/Eqs/fix_rattle_dij.tex         | 7 +++++++
 doc/Eqs/fix_rattle_rij.tex         | 8 ++++++++
 3 files changed, 24 insertions(+)
 create mode 100644 doc/Eqs/fix_rattle_constraints.tex
 create mode 100644 doc/Eqs/fix_rattle_dij.tex
 create mode 100644 doc/Eqs/fix_rattle_rij.tex

diff --git a/doc/Eqs/fix_rattle_constraints.tex b/doc/Eqs/fix_rattle_constraints.tex
new file mode 100644
index 0000000000..daff0ce775
--- /dev/null
+++ b/doc/Eqs/fix_rattle_constraints.tex
@@ -0,0 +1,9 @@
+\documentclass[12pt]{article}
+\usepackage{amsmath}
+
+\begin{document}
+\begin{align*}
+\mathbf r^{n+1}_{ij} \cdot \mathbf r^{n+1}_{ij} &= d^2_{ij} \quad \text{and} \\
+\mathbf v^{n+1}_{ij} \cdot \mathbf r^{n+1}_{ij} &= 0, \label{eq:velcon}
+\end{align*}
+\end{document}
diff --git a/doc/Eqs/fix_rattle_dij.tex b/doc/Eqs/fix_rattle_dij.tex
new file mode 100644
index 0000000000..7577b715cd
--- /dev/null
+++ b/doc/Eqs/fix_rattle_dij.tex
@@ -0,0 +1,7 @@
+\documentclass[12pt]{article}
+\begin{document}
+$$
+  d_{ij}
+$$
+\end{document}
+
diff --git a/doc/Eqs/fix_rattle_rij.tex b/doc/Eqs/fix_rattle_rij.tex
new file mode 100644
index 0000000000..fae0457c60
--- /dev/null
+++ b/doc/Eqs/fix_rattle_rij.tex
@@ -0,0 +1,8 @@
+\documentclass[12pt]{article}
+\usepackage{amsmath}
+\begin{document}
+$$
+ \mathbf r^{n+1}_{ij} = \mathbf r^n_j - \mathbf r^n_i
+$$
+\end{document}
+
-- 
GitLab


From 6c15559e13bc2560c719b6dd8a835fb7eecc8aba Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Mar 2015 22:18:51 +0000
Subject: [PATCH 300/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13184
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Eqs/fix_rattle_constraints.jpg | Bin 0 -> 4556 bytes
 doc/Eqs/fix_rattle_dij.tex         |   7 -------
 doc/Eqs/fix_rattle_rij.jpg         | Bin 0 -> 1812 bytes
 3 files changed, 7 deletions(-)
 create mode 100644 doc/Eqs/fix_rattle_constraints.jpg
 delete mode 100644 doc/Eqs/fix_rattle_dij.tex
 create mode 100644 doc/Eqs/fix_rattle_rij.jpg

diff --git a/doc/Eqs/fix_rattle_constraints.jpg b/doc/Eqs/fix_rattle_constraints.jpg
new file mode 100644
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diff --git a/doc/Eqs/fix_rattle_dij.tex b/doc/Eqs/fix_rattle_dij.tex
deleted file mode 100644
index 7577b715cd..0000000000
--- a/doc/Eqs/fix_rattle_dij.tex
+++ /dev/null
@@ -1,7 +0,0 @@
-\documentclass[12pt]{article}
-\begin{document}
-$$
-  d_{ij}
-$$
-\end{document}
-
diff --git a/doc/Eqs/fix_rattle_rij.jpg b/doc/Eqs/fix_rattle_rij.jpg
new file mode 100644
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-- 
GitLab


From ecdb083b6a4b83e75782573e9428f0704396bba0 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Mar 2015 22:27:27 +0000
Subject: [PATCH 301/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13185
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_commands.html |  12 ++--
 doc/Section_commands.txt  |   1 +
 doc/fix_shake.html        | 119 ++++++++++++++++++++++----------------
 doc/fix_shake.txt         | 113 +++++++++++++++++++-----------------
 4 files changed, 136 insertions(+), 109 deletions(-)

diff --git a/doc/Section_commands.html b/doc/Section_commands.html
index 922cd274df..a51ad60fda 100644
--- a/doc/Section_commands.html
+++ b/doc/Section_commands.html
@@ -407,12 +407,12 @@ g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
 <TR ALIGN="center"><TD ><A HREF = "fix_nh.html">npt (co)</A></TD><TD ><A HREF = "fix_npt_asphere.html">npt/asphere (o)</A></TD><TD ><A HREF = "fix_npt_sphere.html">npt/sphere (o)</A></TD><TD ><A HREF = "fix_nve.html">nve (cko)</A></TD><TD ><A HREF = "fix_nve_asphere.html">nve/asphere</A></TD><TD ><A HREF = "fix_nve_asphere_noforce.html">nve/asphere/noforce</A></TD><TD ><A HREF = "fix_nve_body.html">nve/body</A></TD><TD ><A HREF = "fix_nve_limit.html">nve/limit</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "fix_nve_line.html">nve/line</A></TD><TD ><A HREF = "fix_nve_noforce.html">nve/noforce</A></TD><TD ><A HREF = "fix_nve_sphere.html">nve/sphere (o)</A></TD><TD ><A HREF = "fix_nve_tri.html">nve/tri</A></TD><TD ><A HREF = "fix_nh.html">nvt (co)</A></TD><TD ><A HREF = "fix_nvt_asphere.html">nvt/asphere (o)</A></TD><TD ><A HREF = "fix_nvt_sllod.html">nvt/sllod (o)</A></TD><TD ><A HREF = "fix_nvt_sphere.html">nvt/sphere (o)</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "fix_oneway.html">oneway</A></TD><TD ><A HREF = "fix_orient_fcc.html">orient/fcc</A></TD><TD ><A HREF = "fix_planeforce.html">planeforce</A></TD><TD ><A HREF = "fix_poems.html">poems</A></TD><TD ><A HREF = "fix_pour.html">pour</A></TD><TD ><A HREF = "fix_press_berendsen.html">press/berendsen</A></TD><TD ><A HREF = "fix_print.html">print</A></TD><TD ><A HREF = "fix_property_atom.html">property/atom</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_qeq_comb.html">qeq/comb (o)</A></TD><TD ><A HREF = "fix_qeq.html">qeq/dynamic</A></TD><TD ><A HREF = "fix_qeq.html">qeq/point</A></TD><TD ><A HREF = "fix_qeq.html">qeq/shielded</A></TD><TD ><A HREF = "fix_qeq.html">qeq/slater</A></TD><TD ><A HREF = "fix_reax_bonds.html">reax/bonds</A></TD><TD ><A HREF = "fix_recenter.html">recenter</A></TD><TD ><A HREF = "fix_restrain.html">restrain</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_rigid.html">rigid (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nph (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/npt (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nve (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nvt (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small/nph</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small/npt</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_rigid.html">rigid/small/nve</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small/nvt</A></TD><TD ><A HREF = "fix_setforce.html">setforce (c)</A></TD><TD ><A HREF = "fix_shake.html">shake (c)</A></TD><TD ><A HREF = "fix_spring.html">spring</A></TD><TD ><A HREF = "fix_spring_rg.html">spring/rg</A></TD><TD ><A HREF = "fix_spring_self.html">spring/self</A></TD><TD ><A HREF = "fix_srd.html">srd</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_store_force.html">store/force</A></TD><TD ><A HREF = "fix_store_state.html">store/state</A></TD><TD ><A HREF = "fix_temp_berendsen.html">temp/berendsen (c)</A></TD><TD ><A HREF = "fix_temp_csvr.html">temp/csvr</A></TD><TD ><A HREF = "fix_temp_rescale.html">temp/rescale (c)</A></TD><TD ><A HREF = "fix_tfmc.html">tfmc</A></TD><TD ><A HREF = "fix_thermal_conductivity.html">thermal/conductivity</A></TD><TD ><A HREF = "fix_tmd.html">tmd</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_ttm.html">ttm</A></TD><TD ><A HREF = "fix_tune_kspace.html">tune/kspace</A></TD><TD ><A HREF = "fix_vector.html">vector</A></TD><TD ><A HREF = "fix_viscosity.html">viscosity</A></TD><TD ><A HREF = "fix_viscous.html">viscous (c)</A></TD><TD ><A HREF = "fix_wall.html">wall/colloid</A></TD><TD ><A HREF = "fix_wall_gran.html">wall/gran</A></TD><TD ><A HREF = "fix_wall.html">wall/harmonic</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_wall.html">wall/lj1043</A></TD><TD ><A HREF = "fix_wall.html">wall/lj126</A></TD><TD ><A HREF = "fix_wall.html">wall/lj93</A></TD><TD ><A HREF = "fix_wall_piston.html">wall/piston</A></TD><TD ><A HREF = "fix_wall_reflect.html">wall/reflect</A></TD><TD ><A HREF = "fix_wall_region.html">wall/region</A></TD><TD ><A HREF = "fix_wall_srd.html">wall/srd</A> 
+<TR ALIGN="center"><TD ><A HREF = "fix_qeq_comb.html">qeq/comb (o)</A></TD><TD ><A HREF = "fix_qeq.html">qeq/dynamic</A></TD><TD ><A HREF = "fix_qeq.html">qeq/point</A></TD><TD ><A HREF = "fix_qeq.html">qeq/shielded</A></TD><TD ><A HREF = "fix_qeq.html">qeq/slater</A></TD><TD ><A HREF = "fix_shake.html">rattle</A></TD><TD ><A HREF = "fix_reax_bonds.html">reax/bonds</A></TD><TD ><A HREF = "fix_recenter.html">recenter</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_restrain.html">restrain</A></TD><TD ><A HREF = "fix_rigid.html">rigid (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nph (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/npt (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nve (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nvt (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small/nph</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_rigid.html">rigid/small/npt</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small/nve</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small/nvt</A></TD><TD ><A HREF = "fix_setforce.html">setforce (c)</A></TD><TD ><A HREF = "fix_shake.html">shake (c)</A></TD><TD ><A HREF = "fix_spring.html">spring</A></TD><TD ><A HREF = "fix_spring_rg.html">spring/rg</A></TD><TD ><A HREF = "fix_spring_self.html">spring/self</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_srd.html">srd</A></TD><TD ><A HREF = "fix_store_force.html">store/force</A></TD><TD ><A HREF = "fix_store_state.html">store/state</A></TD><TD ><A HREF = "fix_temp_berendsen.html">temp/berendsen (c)</A></TD><TD ><A HREF = "fix_temp_csvr.html">temp/csvr</A></TD><TD ><A HREF = "fix_temp_rescale.html">temp/rescale (c)</A></TD><TD ><A HREF = "fix_tfmc.html">tfmc</A></TD><TD ><A HREF = "fix_thermal_conductivity.html">thermal/conductivity</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_tmd.html">tmd</A></TD><TD ><A HREF = "fix_ttm.html">ttm</A></TD><TD ><A HREF = "fix_tune_kspace.html">tune/kspace</A></TD><TD ><A HREF = "fix_vector.html">vector</A></TD><TD ><A HREF = "fix_viscosity.html">viscosity</A></TD><TD ><A HREF = "fix_viscous.html">viscous (c)</A></TD><TD ><A HREF = "fix_wall.html">wall/colloid</A></TD><TD ><A HREF = "fix_wall_gran.html">wall/gran</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_wall.html">wall/harmonic</A></TD><TD ><A HREF = "fix_wall.html">wall/lj1043</A></TD><TD ><A HREF = "fix_wall.html">wall/lj126</A></TD><TD ><A HREF = "fix_wall.html">wall/lj93</A></TD><TD ><A HREF = "fix_wall_piston.html">wall/piston</A></TD><TD ><A HREF = "fix_wall_reflect.html">wall/reflect</A></TD><TD ><A HREF = "fix_wall_region.html">wall/region</A></TD><TD ><A HREF = "fix_wall_srd.html">wall/srd</A> 
 </TD></TR></TABLE></DIV>
 
 <P>These are additional fix styles in USER packages, which can be used if
diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt
index c2bfa0807e..fb527f942f 100644
--- a/doc/Section_commands.txt
+++ b/doc/Section_commands.txt
@@ -535,6 +535,7 @@ g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
 "qeq/point"_fix_qeq.html,
 "qeq/shielded"_fix_qeq.html,
 "qeq/slater"_fix_qeq.html,
+"rattle"_fix_shake.html,
 "reax/bonds"_fix_reax_bonds.html,
 "recenter"_fix_recenter.html,
 "restrain"_fix_restrain.html,
diff --git a/doc/fix_shake.html b/doc/fix_shake.html
index 10106b216c..4ccd6ecc64 100644
--- a/doc/fix_shake.html
+++ b/doc/fix_shake.html
@@ -13,13 +13,15 @@
 </H3>
 <H3>fix shake/cuda command 
 </H3>
+<H3>fix rattle command 
+</H3>
 <P><B>Syntax:</B>
 </P>
-<PRE>fix ID group-ID <I>shake/rattle</I> tol iter N constraint values ... keyword value ... 
+<PRE>fix ID group-ID style tol iter N constraint values ... keyword value ... 
 </PRE>
 <UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
 
-<LI>shake or rattle = style name of this fix command 
+<LI>style = shake or rattle = style name of this fix command 
 
 <LI>tol = accuracy tolerance of SHAKE solution 
 
@@ -49,45 +51,60 @@
 </P>
 <PRE>fix 1 sub shake 0.0001 20 10 b 4 19 a 3 5 2
 fix 1 sub shake 0.0001 20 10 t 5 6 m 1.0 a 31
-fix 1 sub shake 0.0001 20 10 t 5 6 m 1.0 a 31 mol myMol 
-</PRE>
-<PRE>fix 1 sub rattle 0.0001 20 10 t 5 6 m 1.0 a 31
+fix 1 sub shake 0.0001 20 10 t 5 6 m 1.0 a 31 mol myMol
+fix 1 sub rattle 0.0001 20 10 t 5 6 m 1.0 a 31
 fix 1 sub rattle 0.0001 20 10 t 5 6 m 1.0 a 31 mol myMol 
 </PRE>
 <P><B>Description:</B>
 </P>
 <P>Apply bond and angle constraints to specified bonds and angles in the
-simulation.  This typically enables a longer timestep.
-</P>
-<P><B>SHAKE vs. RATTLE:</B>
-</P>
-<P>The SHAKE algorithm was invented for schemes such as Verlet, where only the coordinates 
-are integrated and the velocities are approximated as finite differences to the trajectories (<A HREF = "#Ryckaert">Ryckaert et al. (1977)</A>). 
-If the velocities are integrated explicitly, for example with velocity Verlet, 
-a second set of constraining forces is required in order to eliminate velocity components along the bonds (<A HREF = "#Andersen">Andersen (1983)</A>). 
-</P>
-<P>In order to formulate the individual constraints for SHAKE and RATTLE, let us focus on a single molecule whose 
-bonds are to be constrained. Let image(Eqs/fix_rattle_ri.jpg) and image(Eqs/fix_rattle_vi.jpg) be the position and velocity of atom <I>i</I> at time <I>n</I>, for <I>i</I>=1,...,<I>N</I>, where <I>N</I> is the number of sites of our reference molecule. The distance vector between sites <I>i</I> and <I>j</I> is given by image(Eqs/fix_rattle_rij.jpg). The constraints can then be formulated as
+simulation by either the SHAKE or RATTLE algorithms.  This typically
+enables a longer timestep.
+</P>
+<P><B>SHAKE vs RATTLE:</B>
+</P>
+<P>The SHAKE algorithm was invented for schemes such as standard Verlet
+timesteppnig, where only the coordinates are integrated and the
+velocities are approximated as finite differences to the trajectories
+(<A HREF = "#Ryckaert">Ryckaert et al. (1977)</A>).  If the velocities are
+integrated explicitly, as with velocity Verlet which is what LAMMPS
+uses as an integration method, a second set of constraining forces is
+required in order to eliminate velocity components along the bonds
+(<A HREF = "#Andersen">Andersen (1983)</A>).
+</P>
+<P>In order to formulate individual constraints for SHAKE and RATTLE,
+focus on a single molecule whose bonds are constrained.  Let Ri and Vi
+be the position and velocity of atom <I>i</I> at time <I>n</I>, for
+<I>i</I>=1,...,<I>N</I>, where <I>N</I> is the number of sites of our reference
+molecule. The distance vector between sites <I>i</I> and <I>j</I> is given by
+</P>
+<CENTER><IMG SRC = "Eqs/fix_rattle_rij.jpg">
+</CENTER>
+<P>The constraints can then be formulated as
 </P>
 <CENTER><IMG SRC = "Eqs/fix_rattle_constraints.jpg">
 </CENTER>
-<P>The SHAKE algorithm satisfies the first condition, i.e. the sites at time <I>n+1</I> will have the desired separations image(Eqs/fix_rattle_dij.jpg) immediately after the coordinates are integrated. 
-If we also enforce the second condition, the velocity components along the bonds will vanish. 
-RATTLE satisfies both conditions and fix rattle is implemented in a way that it uses fix shake for dealing with the coordinate constraints. Therefore all the information about SHAKE below is also relevant for RATTLE.
+<P>The SHAKE algorithm satisfies the first condition, i.e. the sites at
+time <I>n+1</I> will have the desired separations Dij immediately after the
+coordinates are integrated.  If we also enforce the second condition,
+the velocity components along the bonds will vanish.  RATTLE satisfies
+both conditions.  As implemented in LAMMPS, fix rattle uses fix shake
+for satisfying the coordinate constraints. Therefore all the
+information below about SHAKE is also relevant for RATTLE.
 </P>
 <P><B>SHAKE:</B>
 </P>
 <P>Each timestep the specified bonds and angles are reset to their
-equilibrium lengths and angular values via the well-known SHAKE
-algorithm.  This is done by applying an additional constraint force so
-that the new positions preserve the desired atom separations.  The
-equations for the additional force are solved via an iterative method
-that typically converges to an accurate solution in a few iterations.
-The desired tolerance (e.g. 1.0e-4 = 1 part in 10000) and maximum # of
-iterations are specified as arguments.  Setting the N argument will
-print statistics to the screen and log file about regarding the
-lengths of bonds and angles that are being constrained.  Small delta
-values mean SHAKE is doing a good job.
+equilibrium lengths and angular values via the SHAKE algorithm
+(<A HREF = "#Ryckaert">Ryckaert et al. (1977)</A>).  This is done by applying an
+additional constraint force so that the new positions preserve the
+desired atom separations.  The equations for the additional force are
+solved via an iterative method that typically converges to an accurate
+solution in a few iterations.  The desired tolerance (e.g. 1.0e-4 = 1
+part in 10000) and maximum # of iterations are specified as arguments.
+Setting the N argument will print statistics to the screen and log
+file about regarding the lengths of bonds and angles that are being
+constrained.  Small delta values mean SHAKE is doing a good job.
 </P>
 <P>In LAMMPS, only small clusters of atoms can be constrained.  This is
 so the constraint calculation for a cluster can be performed by a
@@ -168,39 +185,39 @@ more instructions on how to use the accelerated styles effectively.
 <P><B>RATTLE:</B>
 </P>
 <P>The velocity constraints lead to a linear system of equations which
-can be solved analytically. The implementation of the algorithm in LAMMPS
-closely follows <A HREF = "#Andersen">Andersen (1983)</A>. 
-</P>
-<P>IMPORTANT NOTE: This command modifies forces and velocities and 
-it has to come after all other integration fixes. If you define other
-fixes that modify velocities or forces after fix rattle operates, 
-then this fix will not take them into account and the time integration
-will typically not satisfy the RATTLE constraints. You can check whether
-the constraints work correctly by setting the value of RATTLE_DEBUG in fix_rattle.cpp
-to 1 and recompiling LAMMPS.
-</P>
-<P>IMPORTANT NOTE: RATTLE does not support cuda at the moment.
+can be solved analytically.  The implementation of the algorithm in
+LAMMPS closely follows <A HREF = "#Andersen">Andersen (1983)</A>.
+</P>
+<P>IMPORTANT NOTE: The fix rattle command modifies forces and velocities
+and thus should be defined after all other integration fixes in your
+input script.  If you define other fixes that modify velocities or
+forces after fix rattle operates, then fix rattle will not take them
+into account and the overall time integration will typically not
+satisfy the RATTLE constraints.  You can check whether the constraints
+work correctly by setting the value of RATTLE_DEBUG in
+src/fix_rattle.cpp to 1 and recompiling LAMMPS.
 </P>
 <HR>
 
 <P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
 </P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+<P>No information about these fixes is written to <A HREF = "restart.html">binary restart
 files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
-are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  No parameter of this fix can
-be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
-This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+are relevant to these fixes.  No global or per-atom quantities are
+stored by these fixes for access by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  No parameter of these fixes
+can be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A>
+command.  These fixes are not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
 </P>
 <P><B>Restrictions:</B>
 </P>
-<P>This fix is part of the RIGID package.  It is only enabled if LAMMPS
-was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+<P>These fixes are part of the RIGID package.  They are only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
 LAMMPS</A> section for more info.
 </P>
-<P>For computational efficiency, there can only be one shake fix defined
-in a simulation.
+<P>For computational efficiency, there can only be one shake or rattle
+fix defined in a simulation.
 </P>
 <P>If you use a tolerance that is too large or a max-iteration count that
 is too small, the constraints will not be enforced very strongly,
diff --git a/doc/fix_shake.txt b/doc/fix_shake.txt
index c9e4d8a1f9..75f76b7a80 100644
--- a/doc/fix_shake.txt
+++ b/doc/fix_shake.txt
@@ -8,13 +8,14 @@
 
 fix shake command :h3
 fix shake/cuda command :h3
+fix rattle command :h3
 
 [Syntax:]
 
-fix ID group-ID {shake/rattle} tol iter N constraint values ... keyword value ... :pre
+fix ID group-ID style tol iter N constraint values ... keyword value ... :pre
 
 ID, group-ID are documented in "fix"_fix.html command :ulb,l
-shake or rattle = style name of this fix command :l
+style = shake or rattle = style name of this fix command :l
 tol = accuracy tolerance of SHAKE solution :l
 iter = max # of iterations in each SHAKE solution :l
 N = print SHAKE statistics every this many timesteps (0 = never) :l
@@ -34,46 +35,60 @@ keyword = {mol} :l
 
 fix 1 sub shake 0.0001 20 10 b 4 19 a 3 5 2
 fix 1 sub shake 0.0001 20 10 t 5 6 m 1.0 a 31
-fix 1 sub shake 0.0001 20 10 t 5 6 m 1.0 a 31 mol myMol :pre
+fix 1 sub shake 0.0001 20 10 t 5 6 m 1.0 a 31 mol myMol
 fix 1 sub rattle 0.0001 20 10 t 5 6 m 1.0 a 31
 fix 1 sub rattle 0.0001 20 10 t 5 6 m 1.0 a 31 mol myMol :pre
 
 [Description:]
 
 Apply bond and angle constraints to specified bonds and angles in the
-simulation.  This typically enables a longer timestep.
+simulation by either the SHAKE or RATTLE algorithms.  This typically
+enables a longer timestep.
 
+[SHAKE vs RATTLE:]
 
-[SHAKE vs. RATTLE:]
+The SHAKE algorithm was invented for schemes such as standard Verlet
+timesteppnig, where only the coordinates are integrated and the
+velocities are approximated as finite differences to the trajectories
+("Ryckaert et al. (1977)"_#Ryckaert).  If the velocities are
+integrated explicitly, as with velocity Verlet which is what LAMMPS
+uses as an integration method, a second set of constraining forces is
+required in order to eliminate velocity components along the bonds
+("Andersen (1983)"_#Andersen).
 
-The SHAKE algorithm was invented for schemes such as Verlet, where only the coordinates 
-are integrated and the velocities are approximated as finite differences to the trajectories ("Ryckaert et al. (1977)"_#Ryckaert). 
-If the velocities are integrated explicitly, for example with velocity Verlet, 
-a second set of constraining forces is required in order to eliminate velocity components along the bonds ("Andersen (1983)"_#Andersen). 
+In order to formulate individual constraints for SHAKE and RATTLE,
+focus on a single molecule whose bonds are constrained.  Let Ri and Vi
+be the position and velocity of atom {i} at time {n}, for
+{i}=1,...,{N}, where {N} is the number of sites of our reference
+molecule. The distance vector between sites {i} and {j} is given by
 
-In order to formulate the individual constraints for SHAKE and RATTLE, let us focus on a single molecule whose 
-bonds are to be constrained. Let image(Eqs/fix_rattle_ri.jpg) and image(Eqs/fix_rattle_vi.jpg) be the position and velocity of atom {i} at time {n}, for {i}=1,...,{N}, where {N} is the number of sites of our reference molecule. The distance vector between sites {i} and {j} is given by image(Eqs/fix_rattle_rij.jpg). The constraints can then be formulated as
+:c,image(Eqs/fix_rattle_rij.jpg)
+
+The constraints can then be formulated as
 
 :c,image(Eqs/fix_rattle_constraints.jpg)
 
-The SHAKE algorithm satisfies the first condition, i.e. the sites at time {n+1} will have the desired separations image(Eqs/fix_rattle_dij.jpg) immediately after the coordinates are integrated. 
-If we also enforce the second condition, the velocity components along the bonds will vanish. 
-RATTLE satisfies both conditions and fix rattle is implemented in a way that it uses fix shake for dealing with the coordinate constraints. Therefore all the information about SHAKE below is also relevant for RATTLE.
+The SHAKE algorithm satisfies the first condition, i.e. the sites at
+time {n+1} will have the desired separations Dij immediately after the
+coordinates are integrated.  If we also enforce the second condition,
+the velocity components along the bonds will vanish.  RATTLE satisfies
+both conditions.  As implemented in LAMMPS, fix rattle uses fix shake
+for satisfying the coordinate constraints. Therefore all the
+information below about SHAKE is also relevant for RATTLE.
 
 [SHAKE:]
 
-
 Each timestep the specified bonds and angles are reset to their
-equilibrium lengths and angular values via the well-known SHAKE
-algorithm.  This is done by applying an additional constraint force so
-that the new positions preserve the desired atom separations.  The
-equations for the additional force are solved via an iterative method
-that typically converges to an accurate solution in a few iterations.
-The desired tolerance (e.g. 1.0e-4 = 1 part in 10000) and maximum # of
-iterations are specified as arguments.  Setting the N argument will
-print statistics to the screen and log file about regarding the
-lengths of bonds and angles that are being constrained.  Small delta
-values mean SHAKE is doing a good job.
+equilibrium lengths and angular values via the SHAKE algorithm
+("Ryckaert et al. (1977)"_#Ryckaert).  This is done by applying an
+additional constraint force so that the new positions preserve the
+desired atom separations.  The equations for the additional force are
+solved via an iterative method that typically converges to an accurate
+solution in a few iterations.  The desired tolerance (e.g. 1.0e-4 = 1
+part in 10000) and maximum # of iterations are specified as arguments.
+Setting the N argument will print statistics to the screen and log
+file about regarding the lengths of bonds and angles that are being
+constrained.  Small delta values mean SHAKE is doing a good job.
 
 In LAMMPS, only small clusters of atoms can be constrained.  This is
 so the constraint calculation for a cluster can be performed by a
@@ -114,7 +129,6 @@ satisfy the SHAKE constraints.  The solution for this is to make sure
 that fix shake is defined in your input script after any other fixes
 which add or change forces (to atoms that fix shake operates on).
 
-
 :line
 
 The {mol} keyword should be used when other commands, such as "fix
@@ -152,45 +166,42 @@ more instructions on how to use the accelerated styles effectively.
 
 :line
 
-
 [RATTLE:]
 
-
 The velocity constraints lead to a linear system of equations which
-can be solved analytically. The implementation of the algorithm in LAMMPS
-closely follows "Andersen (1983)"_#Andersen. 
+can be solved analytically.  The implementation of the algorithm in
+LAMMPS closely follows "Andersen (1983)"_#Andersen.
 	
-IMPORTANT NOTE: This command modifies forces and velocities and 
-it has to come after all other integration fixes. If you define other
-fixes that modify velocities or forces after fix rattle operates, 
-then this fix will not take them into account and the time integration
-will typically not satisfy the RATTLE constraints. You can check whether
-the constraints work correctly by setting the value of RATTLE_DEBUG in fix_rattle.cpp
-to 1 and recompiling LAMMPS.
-
-IMPORTANT NOTE: RATTLE does not support cuda at the moment.
-
+IMPORTANT NOTE: The fix rattle command modifies forces and velocities
+and thus should be defined after all other integration fixes in your
+input script.  If you define other fixes that modify velocities or
+forces after fix rattle operates, then fix rattle will not take them
+into account and the overall time integration will typically not
+satisfy the RATTLE constraints.  You can check whether the constraints
+work correctly by setting the value of RATTLE_DEBUG in
+src/fix_rattle.cpp to 1 and recompiling LAMMPS.
 
 :line
 
 [Restart, fix_modify, output, run start/stop, minimize info:]
 
-No information about this fix is written to "binary restart
+No information about these fixes is written to "binary restart
 files"_restart.html.  None of the "fix_modify"_fix_modify.html options
-are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various "output
-commands"_Section_howto.html#howto_15.  No parameter of this fix can
-be used with the {start/stop} keywords of the "run"_run.html command.
-This fix is not invoked during "energy minimization"_minimize.html.
+are relevant to these fixes.  No global or per-atom quantities are
+stored by these fixes for access by various "output
+commands"_Section_howto.html#howto_15.  No parameter of these fixes
+can be used with the {start/stop} keywords of the "run"_run.html
+command.  These fixes are not invoked during "energy
+minimization"_minimize.html.
 
 [Restrictions:]
 
-This fix is part of the RIGID package.  It is only enabled if LAMMPS
-was built with that package.  See the "Making
+These fixes are part of the RIGID package.  They are only enabled if
+LAMMPS was built with that package.  See the "Making
 LAMMPS"_Section_start.html#start_3 section for more info.
 
-For computational efficiency, there can only be one shake fix defined
-in a simulation.
+For computational efficiency, there can only be one shake or rattle
+fix defined in a simulation.
 
 If you use a tolerance that is too large or a max-iteration count that
 is too small, the constraints will not be enforced very strongly,
@@ -211,5 +222,3 @@ Journal of Computational Physics, 23, 327–341 (1977).
 :link(Andersen)
 [(Andersen)] H. Andersen,
 Journal of Computational Physics, 52, 24-34 (1983).
-
-
-- 
GitLab


From 89a978c14d3925b281cc675b4f6ace1a5174fcfe Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Mar 2015 22:28:12 +0000
Subject: [PATCH 302/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13186
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/fix_shake.html | 5 +++--
 doc/fix_shake.txt  | 5 +++--
 2 files changed, 6 insertions(+), 4 deletions(-)

diff --git a/doc/fix_shake.html b/doc/fix_shake.html
index 4ccd6ecc64..69e8a11bd8 100644
--- a/doc/fix_shake.html
+++ b/doc/fix_shake.html
@@ -89,8 +89,9 @@ time <I>n+1</I> will have the desired separations Dij immediately after the
 coordinates are integrated.  If we also enforce the second condition,
 the velocity components along the bonds will vanish.  RATTLE satisfies
 both conditions.  As implemented in LAMMPS, fix rattle uses fix shake
-for satisfying the coordinate constraints. Therefore all the
-information below about SHAKE is also relevant for RATTLE.
+for satisfying the coordinate constraints. Therefore the settings and
+optional keywords are the same for both fixes, and all the information
+below about SHAKE is also relevant for RATTLE.
 </P>
 <P><B>SHAKE:</B>
 </P>
diff --git a/doc/fix_shake.txt b/doc/fix_shake.txt
index 75f76b7a80..629caca9a3 100644
--- a/doc/fix_shake.txt
+++ b/doc/fix_shake.txt
@@ -73,8 +73,9 @@ time {n+1} will have the desired separations Dij immediately after the
 coordinates are integrated.  If we also enforce the second condition,
 the velocity components along the bonds will vanish.  RATTLE satisfies
 both conditions.  As implemented in LAMMPS, fix rattle uses fix shake
-for satisfying the coordinate constraints. Therefore all the
-information below about SHAKE is also relevant for RATTLE.
+for satisfying the coordinate constraints. Therefore the settings and
+optional keywords are the same for both fixes, and all the information
+below about SHAKE is also relevant for RATTLE.
 
 [SHAKE:]
 
-- 
GitLab


From 46e6fe5eb534b0050931f07631ee18b2bc343e17 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Mar 2015 22:31:04 +0000
Subject: [PATCH 303/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13187
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index b5941868c6..33e0a6a6d2 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "4 Mar 2015"
+#define LAMMPS_VERSION "5 Mar 2015"
-- 
GitLab


From b66b3f774a1bc8074022887e4a45c01c4d186ec6 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Mar 2015 22:31:06 +0000
Subject: [PATCH 304/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13188
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index f91a89ad09..ae64da386a 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="4 Mar 2015 version">
+<META NAME="docnumber" CONTENT="5 Mar 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>4 Mar 2015 version 
+<CENTER><H4>5 Mar 2015 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index f62365d561..2b5bb7d912 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="4 Mar 2015 version">
+<META NAME="docnumber" CONTENT="5 Mar 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-4 Mar 2015 version :c,h4
+5 Mar 2015 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From 9171a85d360444d931e3c3f628addded8d7d73d1 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Mar 2015 22:58:12 +0000
Subject: [PATCH 305/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13190
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/RIGID/fix_rattle.h | 24 ++++++++++++------------
 1 file changed, 12 insertions(+), 12 deletions(-)

diff --git a/src/RIGID/fix_rattle.h b/src/RIGID/fix_rattle.h
index b06117c274..84d04caeec 100644
--- a/src/RIGID/fix_rattle.h
+++ b/src/RIGID/fix_rattle.h
@@ -34,18 +34,18 @@ class FixRattle : public FixShake {
   FixRattle(class LAMMPS *, int, char **);
   ~FixRattle();
   int setmask();
-  virtual void init();
-  virtual void post_force(int);
-  virtual void post_force_respa(int, int, int);
-  virtual void final_integrate();
-  virtual void final_integrate_respa(int,int);
-  virtual void coordinate_constraints_end_of_step();
-
-  virtual double memory_usage();
-  virtual void grow_arrays(int);
-  virtual int pack_forward_comm(int, int *, double *, int, int *);
-  virtual void unpack_forward_comm(int, int, double *);
-  virtual void reset_dt();
+  void init();
+  void post_force(int);
+  void post_force_respa(int, int, int);
+  void final_integrate();
+  void final_integrate_respa(int,int);
+  void coordinate_constraints_end_of_step();
+
+  double memory_usage();
+  void grow_arrays(int);
+  int pack_forward_comm(int, int *, double *, int, int *);
+  void unpack_forward_comm(int, int, double *);
+  void reset_dt();
 
  private:
   void update_v_half_nocons();
-- 
GitLab


From 84c9a0675b4e6260d3ea36dd91f3e7d533b85411 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 4 Mar 2015 23:01:51 +0000
Subject: [PATCH 306/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13191
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/fix_shake.html | 2 +-
 doc/fix_shake.txt  | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/doc/fix_shake.html b/doc/fix_shake.html
index 69e8a11bd8..020ef7e870 100644
--- a/doc/fix_shake.html
+++ b/doc/fix_shake.html
@@ -187,7 +187,7 @@ more instructions on how to use the accelerated styles effectively.
 </P>
 <P>The velocity constraints lead to a linear system of equations which
 can be solved analytically.  The implementation of the algorithm in
-LAMMPS closely follows <A HREF = "#Andersen">Andersen (1983)</A>.
+LAMMPS closely follows (<A HREF = "#Andersen">Andersen (1983)</A>).
 </P>
 <P>IMPORTANT NOTE: The fix rattle command modifies forces and velocities
 and thus should be defined after all other integration fixes in your
diff --git a/doc/fix_shake.txt b/doc/fix_shake.txt
index 629caca9a3..32c98711b4 100644
--- a/doc/fix_shake.txt
+++ b/doc/fix_shake.txt
@@ -171,7 +171,7 @@ more instructions on how to use the accelerated styles effectively.
 
 The velocity constraints lead to a linear system of equations which
 can be solved analytically.  The implementation of the algorithm in
-LAMMPS closely follows "Andersen (1983)"_#Andersen.
+LAMMPS closely follows ("Andersen (1983)"_#Andersen).
 	
 IMPORTANT NOTE: The fix rattle command modifies forces and velocities
 and thus should be defined after all other integration fixes in your
-- 
GitLab


From 63871f0853d9a758494570087dd98a821e928674 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 5 Mar 2015 15:25:13 +0000
Subject: [PATCH 307/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13192
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/RIGID/fix_rattle.cpp | 4 ----
 1 file changed, 4 deletions(-)

diff --git a/src/RIGID/fix_rattle.cpp b/src/RIGID/fix_rattle.cpp
index 6a693c6bc3..02fb9c2642 100644
--- a/src/RIGID/fix_rattle.cpp
+++ b/src/RIGID/fix_rattle.cpp
@@ -213,7 +213,6 @@ void FixRattle::final_integrate_respa(int ilevel, int iloop)
 void FixRattle::vrattle3angle(int m)
 {
   tagint i0,i1,i2;
-  int nlist,list[3];
   double c[3], l[3], a[3][3], r01[3], imass[3],
          r02[3], r12[3], vp01[3], vp02[3], vp12[3];
 
@@ -287,7 +286,6 @@ void FixRattle::vrattle3angle(int m)
 void FixRattle::vrattle2(int m)
 {
   tagint    i0, i1;
-  int       nlist,list[2];
   double    imass[2], r01[3], vp01[3];
 
   // local atom IDs and constraint distances
@@ -330,7 +328,6 @@ void FixRattle::vrattle2(int m)
 void FixRattle::vrattle3(int m)
 {
   tagint    i0,i1,i2;
-  int       nlist,list[3];
   double    imass[3], r01[3], r02[3], vp01[3], vp02[3],
             a[2][2],c[2],l[2];
 
@@ -393,7 +390,6 @@ void FixRattle::vrattle3(int m)
 void FixRattle::vrattle4(int m)
 {
   tagint    i0,i1,i2,i3;
-  int       nlist,list[4];
   double    imass[4], c[3], l[3], a[3][3],
             r01[3], r02[3], r03[3], vp01[3], vp02[3], vp03[3];
 
-- 
GitLab


From 5f1776e2ba615b161744c3e342e5df9ba4e37785 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 5 Mar 2015 15:39:56 +0000
Subject: [PATCH 308/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13193
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/compute_temp_com.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/compute_temp_com.cpp b/src/compute_temp_com.cpp
index 64d23efcd9..43591a92b2 100644
--- a/src/compute_temp_com.cpp
+++ b/src/compute_temp_com.cpp
@@ -163,7 +163,7 @@ void ComputeTempCOM::compute_vector()
    remove velocity bias from atom I to leave thermal velocity
 ------------------------------------------------------------------------- */
 
-void ComputeTempCOM::remove_bias(int, double *v)
+void ComputeTempCOM::remove_bias(int i, double *v)
 {
   v[0] -= vbias[0];
   v[1] -= vbias[1];
@@ -193,7 +193,7 @@ void ComputeTempCOM::remove_bias_all()
    assume remove_bias() was previously called
 ------------------------------------------------------------------------- */
 
-void ComputeTempCOM::restore_bias(int, double *v)
+void ComputeTempCOM::restore_bias(int i, double *v)
 {
   v[0] += vbias[0];
   v[1] += vbias[1];
-- 
GitLab


From 98c263cd008579fcf3aa62e075f53d57ac5ce189 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 5 Mar 2015 15:40:04 +0000
Subject: [PATCH 309/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13194
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/compute_temp_partial.cpp | 12 +++---------
 1 file changed, 3 insertions(+), 9 deletions(-)

diff --git a/src/compute_temp_partial.cpp b/src/compute_temp_partial.cpp
index 05bafb1970..a9468103ce 100644
--- a/src/compute_temp_partial.cpp
+++ b/src/compute_temp_partial.cpp
@@ -218,9 +218,9 @@ void ComputeTempPartial::remove_bias_all()
 }
 
 /* ----------------------------------------------------------------------
-   reset thermal velocity of atoms to be consistent with bias
-   called from velocity command after creating thermal velocities
-   needed to re-zero components that should stay zero
+   reset thermal velocity of all atoms to be consistent with bias
+   called from velocity command after it creates thermal velocities
+   this re-zero components that should stay zero
 ------------------------------------------------------------------------- */
 
 void ComputeTempPartial::reapply_bias_all()
@@ -229,12 +229,6 @@ void ComputeTempPartial::reapply_bias_all()
   int *mask = atom->mask;
   int nlocal = atom->nlocal;
 
-  if (nlocal > maxbias) {
-    memory->destroy(vbiasall);
-    maxbias = atom->nmax;
-    memory->create(vbiasall,maxbias,3,"temp/partial:vbiasall");
-  }
-
   if (!xflag) {
     for (int i = 0; i < nlocal; i++)
       if (mask[i] & groupbit) v[i][0] = 0.0;
-- 
GitLab


From e7e19bf0cbe1b4769f9422b9e5d72c1136b6fdaa Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 5 Mar 2015 15:57:12 +0000
Subject: [PATCH 310/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13195
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/velocity.cpp | 5 ++++-
 1 file changed, 4 insertions(+), 1 deletion(-)

diff --git a/src/velocity.cpp b/src/velocity.cpp
index ba1bc06bd0..0723104e32 100644
--- a/src/velocity.cpp
+++ b/src/velocity.cpp
@@ -369,7 +369,10 @@ void Velocity::create(double t_desired, int seed)
   rescale(t,t_desired);
 
   // if bias_flag set, restore bias velocity to all atoms
-  // needed for bias = compute temp/partial to reset v dims to 0.0
+  // reapply needed for temperature computes where velocity
+  //   creation has messed up the bias that was already removed:
+  //   compute temp/partial needs to reset v dims to 0.0
+  //   compute temp/cs needs to reset v to COM velocity of each C/S pair
 
   if (bias_flag) {
     temperature->reapply_bias_all();
-- 
GitLab


From 83f439bcd83726a41ee0b2a7f4fd2a2fa90c49e1 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 6 Mar 2015 15:35:35 +0000
Subject: [PATCH 311/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13196
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/Makefile                  |  2 +-
 src/RIGID/fix_rigid_small.cpp | 12 +++++++-----
 src/velocity.cpp              |  4 ++--
 3 files changed, 10 insertions(+), 8 deletions(-)

diff --git a/src/Makefile b/src/Makefile
index 3c4be1c991..fc61a8fe81 100755
--- a/src/Makefile
+++ b/src/Makefile
@@ -13,7 +13,7 @@ OBJ = 	$(SRC:.cpp=.o)
 
 # Package variables
 
-PACKAGE = asphere body class2 colloid dipole fld gpu granular kim \
+PACKAGE = asphere body class2 colloid coreshell dipole fld gpu granular kim \
 	  kokkos kspace manybody mc meam misc molecule mpiio opt peri poems \
 	  qeq reax replica rigid shock snap srd voronoi xtc
 
diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp
index b0f3d56528..cced1764f7 100644
--- a/src/RIGID/fix_rigid_small.cpp
+++ b/src/RIGID/fix_rigid_small.cpp
@@ -2626,11 +2626,13 @@ void FixRigidSmall::set_molecule(int nlocalprev, tagint tagprev, int imol,
     displace[i][1] = onemols[imol]->dxbody[m][1];
     displace[i][2] = onemols[imol]->dxbody[m][2];
 
-    eflags[i] = 0;
-    if (onemols[imol]->radiusflag) {
-      eflags[i] |= SPHERE;
-      eflags[i] |= OMEGA;
-      eflags[i] |= TORQUE;
+    if (extended) {
+      eflags[i] = 0;
+      if (onemols[imol]->radiusflag) {
+        eflags[i] |= SPHERE;
+        eflags[i] |= OMEGA;
+        eflags[i] |= TORQUE;
+      }
     }
 
     if (bodyown[i] >= 0) {
diff --git a/src/velocity.cpp b/src/velocity.cpp
index 0723104e32..20d62b6b02 100644
--- a/src/velocity.cpp
+++ b/src/velocity.cpp
@@ -99,15 +99,15 @@ void Velocity::command(int narg, char **arg)
   else if (style == ZERO) options(narg-3,&arg[3]);
 
   // special cases where full init and border communication must be done first
-  // for CREATE/SET if compute temp/cs is used
   // for ZERO if fix rigid/small is used
+  // for CREATE/SET if compute temp/cs is used
   // b/c methods invoked in the compute/fix perform forward/reverse comm
 
   int initcomm = 0;
   if (style == ZERO && rfix >= 0 && 
       strcmp(modify->fix[rfix]->style,"rigid/small") == 0) initcomm = 1;
   if ((style == CREATE || style == SET) && temperature &&
-      strcmp(temperature->style,"temp/cs2") == 0) initcomm = 1;
+      strcmp(temperature->style,"temp/cs") == 0) initcomm = 1;
 
   if (initcomm) {
     lmp->init();
-- 
GitLab


From 42adc21fe0f48e6a53b9b788dc3f9cffe664d438 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 6 Mar 2015 15:35:49 +0000
Subject: [PATCH 312/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13197
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/CORESHELL/compute_temp_cs.cpp        | 503 +++++++++++++++++++++++
 src/CORESHELL/compute_temp_cs.h          | 120 ++++++
 src/CORESHELL/pair_born_coul_long_cs.cpp | 199 +++++++++
 src/CORESHELL/pair_born_coul_long_cs.h   |  67 +++
 src/CORESHELL/pair_buck_coul_long_cs.cpp | 197 +++++++++
 src/CORESHELL/pair_buck_coul_long_cs.h   |  67 +++
 6 files changed, 1153 insertions(+)
 create mode 100644 src/CORESHELL/compute_temp_cs.cpp
 create mode 100644 src/CORESHELL/compute_temp_cs.h
 create mode 100644 src/CORESHELL/pair_born_coul_long_cs.cpp
 create mode 100644 src/CORESHELL/pair_born_coul_long_cs.h
 create mode 100644 src/CORESHELL/pair_buck_coul_long_cs.cpp
 create mode 100644 src/CORESHELL/pair_buck_coul_long_cs.h

diff --git a/src/CORESHELL/compute_temp_cs.cpp b/src/CORESHELL/compute_temp_cs.cpp
new file mode 100644
index 0000000000..f786b6533b
--- /dev/null
+++ b/src/CORESHELL/compute_temp_cs.cpp
@@ -0,0 +1,503 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Hendrik Heenen (Technical University of Munich)
+                        (hendrik.heenen at mytum.com)
+------------------------------------------------------------------------- */
+
+#include "mpi.h"
+#include "stdlib.h"
+#include "string.h"
+#include "math.h"
+#include "compute_temp_cs.h"
+#include "atom.h"
+#include "atom_vec.h"
+#include "domain.h"
+#include "update.h"
+#include "force.h"
+#include "group.h"
+#include "modify.h"
+#include "fix.h"
+#include "fix_store.h"
+#include "comm.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+ComputeTempCS::ComputeTempCS(LAMMPS *lmp, int narg, char **arg) :
+  Compute(lmp, narg, arg)
+{
+  if (narg != 5) error->all(FLERR,"Illegal compute temp/cs command");
+
+  if (atom->avec->bonds_allow == 0)
+    error->all(FLERR,"Compute temp/cs used when bonds are not allowed");
+
+  scalar_flag = vector_flag = 1;
+  size_vector = 6;
+  extscalar = 0;
+  extvector = 1;
+  tempflag = 1;
+  tempbias = 1;
+  extarray = 0;
+
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+
+  // find and define groupbits for core and shell groups
+
+  cgroup = group->find(arg[3]);
+  if (cgroup == -1) 
+    error->all(FLERR,"Could not find specified group ID for core particles");
+  groupbit_c = group->bitmask[cgroup];
+
+  sgroup = group->find(arg[4]);
+  if (sgroup == -1) 
+    error->all(FLERR,"Could not find specified group ID for shell particles");
+  groupbit_s = group->bitmask[sgroup];
+
+  // create a new fix STORE style
+  // id = compute-ID + COMPUTE_STORE, fix group = compute group
+
+  int n = strlen(id) + strlen("_COMPUTE_STORE") + 1;
+  id_fix = new char[n];
+  strcpy(id_fix,id);
+  strcat(id_fix,"_COMPUTE_STORE");
+
+  char **newarg = new char*[5];
+  newarg[0] = id_fix;
+  newarg[1] = group->names[igroup];
+  newarg[2] = (char *) "STORE";
+  newarg[3] = (char *) "0";
+  newarg[4] = (char *) "1";
+  modify->add_fix(5,newarg);
+  fix = (FixStore *) modify->fix[modify->nfix-1];
+  delete [] newarg;
+
+  // set fix store values = 0 for now
+  // fill them in via setup() once Comm::borders() has been called
+  // skip if resetting from restart file
+
+  if (fix->restart_reset) {
+    fix->restart_reset = 0;
+    firstflag = 0;
+  } else {
+    double *partner = fix->vstore;
+    int nlocal = atom->nlocal;
+    for (int i = 0; i < nlocal; i++) partner[i] = ubuf(0).d;
+    firstflag = 1;
+  }
+
+  // allocate memory
+
+  vector = new double[6];
+  maxatom = 0;
+  vint = NULL;
+
+  // set comm size needed by this Compute
+
+  comm_reverse = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeTempCS::~ComputeTempCS()
+{
+  // check nfix in case all fixes have already been deleted
+
+  if (modify->nfix) modify->delete_fix(id_fix);
+
+  delete [] id_fix;
+  delete [] vector;
+  memory->destroy(vint);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeTempCS::init()
+{
+  if (comm->ghost_velocity == 0)
+    error->all(FLERR,"Compute temp/cs requires ghost atoms store velocity");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeTempCS::setup()
+{
+  if (firstflag) {
+    firstflag = 0;
+
+    // insure # of core atoms = # of shell atoms
+
+    int ncores = group->count(cgroup);
+    nshells = group->count(sgroup);
+    if (ncores != nshells)
+      error->all(FLERR,"Number of core atoms != number of shell atoms");
+
+    // for each C/S pair:
+    // set partner IDs of both atoms if this atom stores bond between them
+    // will set partner IDs for ghost atoms if needed by another proc
+    // nall loop insures all ghost atom partner IDs are set before reverse comm
+
+    int *num_bond = atom->num_bond;
+    tagint **bond_atom = atom->bond_atom;
+    tagint *tag = atom->tag;
+    int *mask = atom->mask;
+    int nlocal = atom->nlocal;
+
+    double *partner = fix->vstore;
+    tagint partnerID;
+
+    int nall = nlocal + atom->nghost;
+    for (int i = nlocal; i < nall; i++) partner[i] = ubuf(0).d;
+
+    int i,j,m,match;
+    for (i = 0; i < nlocal; i++) {
+      if (mask[i] & groupbit_c || mask[i] & groupbit_s) {
+        for (m = 0; m < num_bond[i]; m++) {
+          partnerID = bond_atom[i][m];
+          j = atom->map(partnerID);
+          if (j == -1) error->one(FLERR,"Core/shell partner atom not found");
+          match = 0;
+          if (mask[i] & groupbit_c && mask[j] & groupbit_s) match = 1;
+          if (mask[i] & groupbit_s && mask[j] & groupbit_c) match = 1;
+          if (match) {
+            partner[i] = ubuf(partnerID).d;
+            partner[j] = ubuf(tag[i]).d;
+          }
+        }
+      }
+    }
+
+    // reverse comm to acquire unknown partner IDs from ghost atoms
+    // only needed if newton_bond = on
+
+    if (force->newton_bond) comm->reverse_comm_compute(this);
+
+    // check that all C/S partners were found
+
+    int flag = 0;
+    for (i = 0; i < nlocal; i++) {
+      if (mask[i] & groupbit_c || mask[i] & groupbit_s) {
+        partnerID = (tagint) ubuf(partner[i]).i;
+        if (partnerID == 0) flag = 1;
+      }
+    }
+
+    int flagall;
+    MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world);
+    if (flagall) error->all(FLERR,"Core/shell partners were not all found");
+  }
+
+  // calculate DOF for temperature
+
+  fix_dof = -1;
+  dof_compute();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeTempCS::dof_compute()
+{
+  if (fix_dof) adjust_dof_fix();
+  int nper = domain->dimension;
+  double natoms = group->count(igroup);
+  dof = nper * natoms;
+  dof -= nper * nshells;
+  dof -= extra_dof + fix_dof;
+  if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
+  else tfactor = 0.0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+double ComputeTempCS::compute_scalar()
+{
+  int i;
+  double vthermal[3];
+
+  invoked_scalar = update->ntimestep;
+
+  vcm_pairs();
+
+  // calculate thermal scalar in respect to atom velocities as center-of-mass 
+  // velocities of its according core/shell pairs
+  
+  double **v = atom->v;
+  int *mask = atom->mask;
+  int *type = atom->type;
+  double *mass = atom->mass;
+  double *rmass = atom->rmass;
+  int nlocal = atom->nlocal;
+
+  double t = 0.0;
+
+  for (int i = 0; i < nlocal; i++){
+    if (mask[i] & groupbit) {
+      vthermal[0] = v[i][0] - vint[i][0];
+      vthermal[1] = v[i][1] - vint[i][1];
+      vthermal[2] = v[i][2] - vint[i][2];
+      if (rmass)
+        t += (vthermal[0]*vthermal[0] + vthermal[1]*vthermal[1] +
+              vthermal[2]*vthermal[2]) * rmass[i];
+      else
+        t += (vthermal[0]*vthermal[0] + vthermal[1]*vthermal[1] +
+              vthermal[2]*vthermal[2]) * mass[type[i]];
+    }
+  }
+
+  MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
+  if (dynamic) dof_compute();
+  scalar *= tfactor;
+  return scalar;
+}
+    
+/* ---------------------------------------------------------------------- */
+
+void ComputeTempCS::compute_vector()
+{
+  double vthermal[3];
+
+  invoked_vector = update->ntimestep;
+
+  vcm_pairs();
+
+  // calculate thermal vector in respect to atom velocities as center-of-mass 
+  // velocities of its according C/S pairs
+
+  double **v = atom->v;
+  int *mask = atom->mask;
+  tagint *molecule = atom->molecule;
+  int *type = atom->type;
+  double *mass = atom->mass;
+  double *rmass = atom->rmass;
+  int nlocal = atom->nlocal;
+  double massone;
+
+  double t[6];
+  for (int i = 0; i < 6; i++) t[i] = 0.0;
+
+  for (int i = 0; i < nlocal; i++){
+    if (mask[i] & groupbit) {
+      vthermal[0] = v[i][0] - vint[i][0];
+      vthermal[1] = v[i][1] - vint[i][1];
+      vthermal[2] = v[i][2] - vint[i][2];
+      if (rmass) massone = rmass[i];
+      else massone = mass[type[i]];
+      t[0] += massone * vthermal[0]*vthermal[0];
+      t[1] += massone * vthermal[1]*vthermal[1];
+      t[2] += massone * vthermal[2]*vthermal[2];
+      t[3] += massone * vthermal[0]*vthermal[1];
+      t[4] += massone * vthermal[0]*vthermal[2];
+      t[5] += massone * vthermal[1]*vthermal[2];
+    }
+  }
+
+  MPI_Allreduce(t,vector,6,MPI_DOUBLE,MPI_SUM,world);
+  for (int i = 0; i < 6; i++) vector[i] *= force->mvv2e;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeTempCS::vcm_pairs()
+{
+  int i,j;
+  double massone,masstwo;
+  double vcm[3];
+
+  // reallocate vint if necessary
+
+  int nlocal = atom->nlocal;
+
+  if (nlocal > maxatom) {
+    memory->destroy(vint);
+    maxatom = atom->nmax;
+    memory->create(vint,maxatom,3,"temp/cs:vint");
+  }
+  
+  // vcm = COM velocity of each CS pair
+  // vint = internal velocity of each C/S atom, used as bias
+
+  double **v = atom->v;
+  int *mask = atom->mask;
+  int *type = atom->type;
+  double *mass = atom->mass;
+  double *rmass = atom->rmass;
+
+  double *partner = fix->vstore;
+  tagint partnerID;
+
+  for (int i = 0; i < nlocal; i++) {
+    if ((mask[i] & groupbit) && 
+        (mask[i] & groupbit_c || mask[i] & groupbit_s)) {
+      if (rmass) massone = rmass[i];
+      else massone = mass[type[i]];
+      vcm[0] = v[i][0]*massone;
+      vcm[1] = v[i][1]*massone;
+      vcm[2] = v[i][2]*massone;
+
+      partnerID = (tagint) ubuf(partner[i]).i;
+      j = atom->map(partnerID);
+      if (j == -1) error->one(FLERR,"Core/shell partner atom not found");
+
+      if (rmass) masstwo = rmass[j];
+      else masstwo = mass[type[j]];
+      vcm[0] += v[j][0]*masstwo;
+      vcm[1] += v[j][1]*masstwo;
+      vcm[2] += v[j][2]*masstwo;
+      vcm[0] /= (massone + masstwo);
+      vcm[1] /= (massone + masstwo);
+      vcm[2] /= (massone + masstwo);
+
+      vint[i][0] = v[i][0] - vcm[0];
+      vint[i][1] = v[i][1] - vcm[1];
+      vint[i][2] = v[i][2] - vcm[2];
+    } else vint[i][0] = vint[i][1] = vint[i][2] = 0.0;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   remove velocity bias from atom I to leave thermal velocity
+   thermal velocity in this case is COM velocity of C/S pair
+------------------------------------------------------------------------- */
+
+void ComputeTempCS::remove_bias(int i, double *v)
+{
+  v[0] -= vint[i][0];
+  v[1] -= vint[i][1];
+  v[2] -= vint[i][2];
+}
+
+/* ----------------------------------------------------------------------
+   remove velocity bias from all atoms to leave thermal velocity
+   thermal velocity in this case is COM velocity of C/S pair
+------------------------------------------------------------------------- */
+
+void ComputeTempCS::remove_bias_all()
+{
+  double **v = atom->v;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+
+  for (int i = 0; i < nlocal; i++)
+    if (mask[i] & groupbit) {
+      v[i][0] -= vint[i][0];
+      v[i][1] -= vint[i][1];
+      v[i][2] -= vint[i][2];
+    }
+}
+
+/* ----------------------------------------------------------------------
+   reset thermal velocity of all atoms to be consistent with bias
+   called from velocity command after it creates thermal velocities
+   this resets each atom's velocity to COM velocity of C/S pair
+------------------------------------------------------------------------- */
+
+void ComputeTempCS::reapply_bias_all()
+{
+  double **v = atom->v;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+
+  // recalculate current COM velocities
+
+  vcm_pairs();
+
+  // zero vint after using ti so that Velocity call to restore_bias_all()
+  // will not further alter the velocities within a C/S pair
+
+  for (int i = 0; i < nlocal; i++)
+    if (mask[i] & groupbit) {
+      v[i][0] -= vint[i][0];
+      v[i][1] -= vint[i][1];
+      v[i][2] -= vint[i][2];
+      vint[i][0] = 0.0;
+      vint[i][1] = 0.0;
+      vint[i][2] = 0.0;
+    }
+}
+
+/* ----------------------------------------------------------------------
+   add back in velocity bias to atom I removed by remove_bias()
+   assume remove_bias() was previously called
+------------------------------------------------------------------------- */
+
+void ComputeTempCS::restore_bias(int i, double *v)
+{
+  v[0] += vint[i][0];
+  v[1] += vint[i][1];
+  v[2] += vint[i][2];
+}
+
+/* ----------------------------------------------------------------------
+   add back in velocity bias to all atoms removed by remove_bias_all()
+   assume remove_bias_all() was previously called
+------------------------------------------------------------------------- */
+
+void ComputeTempCS::restore_bias_all()
+{
+  double **v = atom->v;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+
+  for (int i = 0; i < nlocal; i++)
+    if (mask[i] & groupbit) {
+      v[i][0] += vint[i][0];
+      v[i][1] += vint[i][1];
+      v[i][2] += vint[i][2];
+    }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int ComputeTempCS::pack_reverse_comm(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  double *partner = fix->vstore;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) buf[m++] = partner[i];
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeTempCS::unpack_reverse_comm(int n, int *list, double *buf)
+{
+  int i,j,m;
+
+  double *partner = fix->vstore;
+  tagint partnerID;
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    partnerID = (tagint) ubuf(buf[m++]).i;
+    if (partnerID) partner[j] = ubuf(partnerID).d;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local data
+------------------------------------------------------------------------- */
+
+double ComputeTempCS::memory_usage()
+{
+  double bytes = (bigint) maxatom * 3 * sizeof(double);
+  return bytes;
+}
diff --git a/src/CORESHELL/compute_temp_cs.h b/src/CORESHELL/compute_temp_cs.h
new file mode 100644
index 0000000000..7b25e9878d
--- /dev/null
+++ b/src/CORESHELL/compute_temp_cs.h
@@ -0,0 +1,120 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+
+ComputeStyle(temp/cs,ComputeTempCS)
+
+#else
+
+#ifndef LMP_COMPUTE_TEMP_CS_H
+#define LMP_COMPUTE_TEMP_CS_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputeTempCS : public Compute {
+ public:
+  ComputeTempCS(class LAMMPS *, int, char **);
+  ~ComputeTempCS();
+  void init();
+  void setup();
+  double compute_scalar();
+  void compute_vector();
+  double memory_usage();
+
+  void remove_bias(int, double *);
+  void remove_bias_all();
+  void reapply_bias_all();
+  void restore_bias(int, double *);
+  void restore_bias_all();
+
+  int pack_reverse_comm(int, int, double *);
+  void unpack_reverse_comm(int, int *, double *);
+
+ private:
+  int groupbit_c,groupbit_s;
+  int nshells;
+  int firstflag;
+  int maxatom;
+  int cgroup,sgroup;
+
+  int fix_dof;
+  double tfactor;
+  double **vint;
+
+  char *id_fix;
+  class FixStore *fix;
+
+  void dof_compute();
+  void vcm_pairs();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Option mol of compute temp/vcm requires molecular atom style
+
+Self-explanatory.
+
+E: Option prop of compute temp/vcm requires one set of parameters 
+added by the property/atom fix
+
+Self-explanatory.
+
+E: Fix property/atom vector must contain only intergers to assign 
+sub-ID property
+
+Self-explanatory.
+
+E: Specified sub-ID property does not exist or has not been created 
+by the property/atom fix
+
+Self-explanatory. Usually this means that the specified fix 
+property/atom ID does not match the ID stated in the compute temp/vcm.
+
+E: Molecule count changed in compute com/temp/molecule
+
+Number of molecules must remain constant over time.
+
+E: Sub-ID count changed in compute vcm/temp
+
+Number of Sub-ID groups must remain constant over time.
+
+W: Atom with sub-ID = 0 included in compute group
+
+Self-explanatory. A sub-ID with value 0 will be counted as a normal sub-ID 
+and not left out of by the compute treatment. Therefore a sub-ID of 0 is to 
+be avoided.
+
+E: Too many sub-ID groups for compute
+
+Self-explanatory.
+
+W: More than 2 atoms specified with the same sub-ID, in the case 
+of a core-shell model simulation only core and shell should share the same ID
+
+Self-explanatory.
+
+*/
diff --git a/src/CORESHELL/pair_born_coul_long_cs.cpp b/src/CORESHELL/pair_born_coul_long_cs.cpp
new file mode 100644
index 0000000000..6e87f47e72
--- /dev/null
+++ b/src/CORESHELL/pair_born_coul_long_cs.cpp
@@ -0,0 +1,199 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Hendrik Heenen (hendrik.heenen@mytum.de)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "pair_born_coul_long_cs.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "kspace.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define EWALD_F   1.12837917
+#define EWALD_P   0.3275911
+#define A1        0.254829592
+#define A2       -0.284496736
+#define A3        1.421413741
+#define A4       -1.453152027
+#define A5        1.061405429
+
+#define EPSILON 1.0e-20
+#define EPS_EWALD 1.0e-6
+#define EPS_EWALD_SQR 1.0e-12
+
+/* ---------------------------------------------------------------------- */
+
+PairBornCoulLongCS::PairBornCoulLongCS(LAMMPS *lmp) : PairBornCoulLong(lmp)
+{
+  ewaldflag = pppmflag = 1;
+  ftable = NULL;
+  writedata = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairBornCoulLongCS::compute(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itable,itype,jtype;
+  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
+  double fraction,table;
+  double rsq,r2inv,r6inv,forcecoul,forceborn,factor_coul,factor_lj;
+  double grij,expm2,prefactor,t,erfc;
+  double r,rexp;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = ecoul = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  double *q = atom->q;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_coul = force->special_coul;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+  double qqrd2e = force->qqrd2e;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    qtmp = q[i];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      factor_coul = special_coul[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+        rsq += EPSILON; // Add Epsilon for case: r = 0; Interaction must be removed by special bond;
+        r2inv = 1.0/rsq;
+        if (rsq < cut_coulsq) {
+          if (!ncoultablebits || rsq <= tabinnersq) {
+            r = sqrt(rsq);
+            prefactor = qqrd2e * qtmp*q[j];
+            if (factor_coul < 1.0) {
+              // When bonded parts are being calculated a minimal distance (EPS_EWALD) 
+              // has to be added to the prefactor and erfc in order to make the 
+              // used approximation functions valid
+              grij = g_ewald * (r+EPS_EWALD);
+              expm2 = exp(-grij*grij);
+              t = 1.0 / (1.0 + EWALD_P*grij);
+              erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+              prefactor /= (r+EPS_EWALD);
+              forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - (1.0-factor_coul));
+              // Additionally r2inv needs to be accordingly modified since the later
+              // scaling of the overall force shall be consistent
+              r2inv = 1.0/(rsq + EPS_EWALD_SQR);
+            } else {
+              grij = g_ewald * r;
+              expm2 = exp(-grij*grij);
+              t = 1.0 / (1.0 + EWALD_P*grij);
+              erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+              prefactor /= r;
+              forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
+            }
+          } else {
+            union_int_float_t rsq_lookup;
+            rsq_lookup.f = rsq;
+            itable = rsq_lookup.i & ncoulmask;
+            itable >>= ncoulshiftbits;
+            fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
+            table = ftable[itable] + fraction*dftable[itable];
+            forcecoul = qtmp*q[j] * table;
+            if (factor_coul < 1.0) {
+              table = ctable[itable] + fraction*dctable[itable];
+              prefactor = qtmp*q[j] * table;
+              forcecoul -= (1.0-factor_coul)*prefactor;
+            }
+          }
+        } else forcecoul = 0.0;
+
+        if (rsq < cut_ljsq[itype][jtype]) {
+          r = sqrt(rsq);
+          r6inv = r2inv*r2inv*r2inv;
+          rexp = exp((sigma[itype][jtype]-r)*rhoinv[itype][jtype]);
+          forceborn = born1[itype][jtype]*r*rexp - born2[itype][jtype]*r6inv
+            + born3[itype][jtype]*r2inv*r6inv;
+        } else forceborn = 0.0;
+
+        fpair = (forcecoul + factor_lj*forceborn) * r2inv;
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+
+        if (eflag) {
+          if (rsq < cut_coulsq) {
+            if (!ncoultablebits || rsq <= tabinnersq)
+              ecoul = prefactor*erfc;
+            else {
+              table = etable[itable] + fraction*detable[itable];
+              ecoul = qtmp*q[j] * table;
+            }
+            if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
+          } else ecoul = 0.0;
+          if (rsq < cut_ljsq[itype][jtype]) {
+            evdwl = a[itype][jtype]*rexp - c[itype][jtype]*r6inv
+              + d[itype][jtype]*r6inv*r2inv - offset[itype][jtype];
+            evdwl *= factor_lj;
+          } else evdwl = 0.0;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,ecoul,fpair,delx,dely,delz);
+      }
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
diff --git a/src/CORESHELL/pair_born_coul_long_cs.h b/src/CORESHELL/pair_born_coul_long_cs.h
new file mode 100644
index 0000000000..1271de38ab
--- /dev/null
+++ b/src/CORESHELL/pair_born_coul_long_cs.h
@@ -0,0 +1,67 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Hendrik Heenen (hendrik.heenen@mytum.com)
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(born/coul/long/cs,PairBornCoulLongCS)
+
+#else
+
+#ifndef LMP_PAIR_BORN_COUL_LONG_CS_H
+#define LMP_PAIR_BORN_COUL_LONG_CS_H
+
+#include "pair_born_coul_long.h"
+
+namespace LAMMPS_NS {
+
+class PairBornCoulLongCS : public PairBornCoulLong {
+ public:
+  PairBornCoulLongCS(class LAMMPS *);
+  virtual void compute(int, int);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: All pair coeffs are not set
+
+All pair coefficients must be set in the data file or by the
+pair_coeff command before running a simulation.
+
+E: Pair style born/coul/long requires atom attribute q
+
+An atom style that defines this attribute must be used.
+
+E: Pair style requires a KSpace style
+
+No kspace style is defined.
+
+*/
diff --git a/src/CORESHELL/pair_buck_coul_long_cs.cpp b/src/CORESHELL/pair_buck_coul_long_cs.cpp
new file mode 100644
index 0000000000..7e2820cf42
--- /dev/null
+++ b/src/CORESHELL/pair_buck_coul_long_cs.cpp
@@ -0,0 +1,197 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Hendrik Heenen (hendrik.heenen@mytum.de)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "pair_buck_coul_long_cs.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "kspace.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define EWALD_F   1.12837917
+#define EWALD_P   0.3275911
+#define A1        0.254829592
+#define A2       -0.284496736
+#define A3        1.421413741
+#define A4       -1.453152027
+#define A5        1.061405429
+
+#define EPSILON 1.0e-20
+#define EPS_EWALD 1.0e-6
+#define EPS_EWALD_SQR 1.0e-12
+
+/* ---------------------------------------------------------------------- */
+
+PairBuckCoulLongCS::PairBuckCoulLongCS(LAMMPS *lmp) : PairBuckCoulLong(lmp)
+{
+  ewaldflag = pppmflag = 1;
+  writedata = 1;
+  ftable = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairBuckCoulLongCS::compute(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itable,itype,jtype;
+  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
+  double fraction,table;
+  double rsq,r2inv,r6inv,forcecoul,forcebuck,factor_coul,factor_lj;
+  double grij,expm2,prefactor,t,erfc;
+  double r,rexp;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = ecoul = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  double *q = atom->q;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_coul = force->special_coul;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+  double qqrd2e = force->qqrd2e;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    qtmp = q[i];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      factor_coul = special_coul[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+        rsq += EPSILON; // Add Epsilon for case: r = 0; Interaction must be removed by special bond;
+        r2inv = 1.0/rsq;
+        if (rsq < cut_coulsq) {
+          if (!ncoultablebits || rsq <= tabinnersq) {
+            r = sqrt(rsq);
+            prefactor = qqrd2e * qtmp*q[j];
+            if (factor_coul < 1.0) {
+              // When bonded parts are being calculated a minimal distance (EPS_EWALD) 
+              // has to be added to the prefactor and erfc in order to make the 
+              // used approximation functions for the Ewald correction valid
+              grij = g_ewald * (r+EPS_EWALD);
+              expm2 = exp(-grij*grij);
+              t = 1.0 / (1.0 + EWALD_P*grij);
+              erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+              prefactor /= (r+EPS_EWALD);
+              forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - (1.0-factor_coul));
+              // Additionally r2inv needs to be accordingly modified since the later
+              // scaling of the overall force shall be consistent
+              r2inv = 1.0/(rsq + EPS_EWALD_SQR);
+            } else {
+              grij = g_ewald * r;
+              expm2 = exp(-grij*grij);
+              t = 1.0 / (1.0 + EWALD_P*grij);
+              erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+              prefactor /= r;
+              forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
+            }
+          } else {
+            union_int_float_t rsq_lookup;
+            rsq_lookup.f = rsq;
+            itable = rsq_lookup.i & ncoulmask;
+            itable >>= ncoulshiftbits;
+            fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
+            table = ftable[itable] + fraction*dftable[itable];
+            forcecoul = qtmp*q[j] * table;
+            if (factor_coul < 1.0) {
+              table = ctable[itable] + fraction*dctable[itable];
+              prefactor = qtmp*q[j] * table;
+              forcecoul -= (1.0-factor_coul)*prefactor;
+            }
+          }
+        } else forcecoul = 0.0;
+
+        if (rsq < cut_ljsq[itype][jtype]) {
+          r = sqrt(rsq);
+          r6inv = r2inv*r2inv*r2inv;
+          rexp = exp(-r*rhoinv[itype][jtype]);
+          forcebuck = buck1[itype][jtype]*r*rexp - buck2[itype][jtype]*r6inv;
+        } else forcebuck = 0.0;
+        fpair = (forcecoul + factor_lj*forcebuck) * r2inv;
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+
+        if (eflag) {
+          if (rsq < cut_coulsq) {
+            if (!ncoultablebits || rsq <= tabinnersq)
+              ecoul = prefactor*erfc;
+            else {
+              table = etable[itable] + fraction*detable[itable];
+              ecoul = qtmp*q[j] * table;
+            }
+            if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
+          } else ecoul = 0.0;
+          if (rsq < cut_ljsq[itype][jtype]) {
+            evdwl = a[itype][jtype]*rexp - c[itype][jtype]*r6inv -
+              offset[itype][jtype];
+            evdwl *= factor_lj;
+          } else evdwl = 0.0;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,ecoul,fpair,delx,dely,delz);
+      }
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
diff --git a/src/CORESHELL/pair_buck_coul_long_cs.h b/src/CORESHELL/pair_buck_coul_long_cs.h
new file mode 100644
index 0000000000..ea715fef44
--- /dev/null
+++ b/src/CORESHELL/pair_buck_coul_long_cs.h
@@ -0,0 +1,67 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Hendrik Heenen (hendrik.heenen@mytum.com)
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(buck/coul/long/cs,PairBuckCoulLongCS)
+
+#else
+
+#ifndef LMP_PAIR_BUCK_COUL_LONG_CS_H
+#define LMP_PAIR_BUCK_COUL_LONG_CS_H
+
+#include "pair_buck_coul_long.h"
+
+namespace LAMMPS_NS {
+
+class PairBuckCoulLongCS : public PairBuckCoulLong {
+ public:
+  PairBuckCoulLongCS(class LAMMPS *);
+  virtual void compute(int, int);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: All pair coeffs are not set
+
+All pair coefficients must be set in the data file or by the
+pair_coeff command before running a simulation.
+
+E: Pair style buck/coul/long requires atom attribute q
+
+The atom style defined does not have these attributes.
+
+E: Pair style requires a KSpace style
+
+No kspace style is defined.
+
+*/
-- 
GitLab


From 3c499e78963681280251798736c11a61a7164fa1 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 6 Mar 2015 15:36:22 +0000
Subject: [PATCH 313/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13198
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Eqs/pair_cs.jpg       | Bin 0 -> 3500 bytes
 doc/Eqs/pair_cs.tex       |   9 ++
 doc/Section_commands.html |  55 +++++------
 doc/Section_commands.txt  |   3 +
 doc/Section_howto.html    | 193 +++++++++++++++++++++++++++++++++++++-
 doc/Section_howto.txt     | 192 ++++++++++++++++++++++++++++++++++++-
 doc/Section_packages.html |  21 +++--
 doc/Section_packages.txt  |  21 +++--
 doc/compute_temp_cs.html  | 117 +++++++++++++++++++++++
 doc/compute_temp_cs.txt   | 111 ++++++++++++++++++++++
 doc/fix_shake.html        |   5 +-
 doc/fix_shake.txt         |   5 +-
 doc/pair_cs.html          |  91 ++++++++++++++++++
 doc/pair_cs.txt           |  83 ++++++++++++++++
 doc/pair_hybrid.html      |  13 +--
 doc/pair_hybrid.txt       |  13 +--
 16 files changed, 865 insertions(+), 67 deletions(-)
 create mode 100644 doc/Eqs/pair_cs.jpg
 create mode 100644 doc/Eqs/pair_cs.tex
 create mode 100644 doc/compute_temp_cs.html
 create mode 100644 doc/compute_temp_cs.txt
 create mode 100644 doc/pair_cs.html
 create mode 100644 doc/pair_cs.txt

diff --git a/doc/Eqs/pair_cs.jpg b/doc/Eqs/pair_cs.jpg
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diff --git a/doc/Eqs/pair_cs.tex b/doc/Eqs/pair_cs.tex
new file mode 100644
index 0000000000..b7eacb8d5b
--- /dev/null
+++ b/doc/Eqs/pair_cs.tex
@@ -0,0 +1,9 @@
+\documentstyle[12pt]{article}
+
+\begin{document}
+
+$$
+ E = \frac{C q_i q_j}{\epsilon (r + r_{min})} \qquad r \rightarrow 0
+$$
+
+\end{document}
diff --git a/doc/Section_commands.html b/doc/Section_commands.html
index a51ad60fda..1c9a9fecb2 100644
--- a/doc/Section_commands.html
+++ b/doc/Section_commands.html
@@ -449,9 +449,9 @@ KOKKOS, o = USER-OMP, t = OPT.
 <TR ALIGN="center"><TD ><A HREF = "compute_msd_chunk.html">msd/chunk</A></TD><TD ><A HREF = "compute_msd_nongauss.html">msd/nongauss</A></TD><TD ><A HREF = "compute_pair.html">pair</A></TD><TD ><A HREF = "compute_pair_local.html">pair/local</A></TD><TD ><A HREF = "compute_pe.html">pe (c)</A></TD><TD ><A HREF = "compute_pe_atom.html">pe/atom</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "compute_plasticity_atom.html">plasticity/atom</A></TD><TD ><A HREF = "compute_pressure.html">pressure (c)</A></TD><TD ><A HREF = "compute_property_atom.html">property/atom</A></TD><TD ><A HREF = "compute_property_local.html">property/local</A></TD><TD ><A HREF = "compute_property_chunk.html">property/chunk</A></TD><TD ><A HREF = "compute_rdf.html">rdf</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "compute_reduce.html">reduce</A></TD><TD ><A HREF = "compute_reduce.html">reduce/region</A></TD><TD ><A HREF = "compute_slice.html">slice</A></TD><TD ><A HREF = "compute_sna.html">sna/atom</A></TD><TD ><A HREF = "compute_sna.html">snad/atom</A></TD><TD ><A HREF = "compute_sna.html">snav/atom</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "compute_stress_atom.html">stress/atom</A></TD><TD ><A HREF = "compute_temp.html">temp (c)</A></TD><TD ><A HREF = "compute_temp_asphere.html">temp/asphere</A></TD><TD ><A HREF = "compute_temp_com.html">temp/com</A></TD><TD ><A HREF = "compute_temp_chunk.html">temp/chunk</A></TD><TD ><A HREF = "compute_temp_deform.html">temp/deform</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "compute_temp_partial.html">temp/partial (c)</A></TD><TD ><A HREF = "compute_temp_profile.html">temp/profile</A></TD><TD ><A HREF = "compute_temp_ramp.html">temp/ramp</A></TD><TD ><A HREF = "compute_temp_region.html">temp/region</A></TD><TD ><A HREF = "compute_temp_sphere.html">temp/sphere</A></TD><TD ><A HREF = "compute_ti.html">ti</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "compute_torque_chunk.html">torque/chunk</A></TD><TD ><A HREF = "compute_vacf.html">vacf</A></TD><TD ><A HREF = "compute_vcm_chunk.html">vcm/chunk</A></TD><TD ><A HREF = "compute_voronoi_atom.html">voronoi/atom</A> 
+<TR ALIGN="center"><TD ><A HREF = "compute_stress_atom.html">stress/atom</A></TD><TD ><A HREF = "compute_temp.html">temp (c)</A></TD><TD ><A HREF = "compute_temp_asphere.html">temp/asphere</A></TD><TD ><A HREF = "compute_temp_com.html">temp/com</A></TD><TD ><A HREF = "compute_temp_chunk.html">temp/chunk</A></TD><TD ><A HREF = "compute_temp_cs.html">temp/cs</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "compute_temp_deform.html">temp/deform</A></TD><TD ><A HREF = "compute_temp_partial.html">temp/partial (c)</A></TD><TD ><A HREF = "compute_temp_profile.html">temp/profile</A></TD><TD ><A HREF = "compute_temp_ramp.html">temp/ramp</A></TD><TD ><A HREF = "compute_temp_region.html">temp/region</A></TD><TD ><A HREF = "compute_temp_sphere.html">temp/sphere</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "compute_ti.html">ti</A></TD><TD ><A HREF = "compute_torque_chunk.html">torque/chunk</A></TD><TD ><A HREF = "compute_vacf.html">vacf</A></TD><TD ><A HREF = "compute_vcm_chunk.html">vcm/chunk</A></TD><TD ><A HREF = "compute_voronoi_atom.html">voronoi/atom</A> 
 </TD></TR></TABLE></DIV>
 
 <P>These are additional compute styles in USER packages, which can be
@@ -478,30 +478,31 @@ KOKKOS, o = USER-OMP, t = OPT.
 <DIV ALIGN=center><TABLE  BORDER=1 >
 <TR ALIGN="center"><TD ><A HREF = "pair_none.html">none</A></TD><TD ><A HREF = "pair_hybrid.html">hybrid</A></TD><TD ><A HREF = "pair_hybrid.html">hybrid/overlay</A></TD><TD ><A HREF = "pair_adp.html">adp (o)</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "pair_airebo.html">airebo (o)</A></TD><TD ><A HREF = "pair_beck.html">beck (go)</A></TD><TD ><A HREF = "pair_body.html">body</A></TD><TD ><A HREF = "pair_bop.html">bop</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_born.html">born (go)</A></TD><TD ><A HREF = "pair_born.html">born/coul/long (cgo)</A></TD><TD ><A HREF = "pair_born.html">born/coul/msm (o)</A></TD><TD ><A HREF = "pair_born.html">born/coul/wolf (go)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_brownian.html">brownian (o)</A></TD><TD ><A HREF = "pair_brownian.html">brownian/poly (o)</A></TD><TD ><A HREF = "pair_buck.html">buck (cgko)</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/cut (cgo)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_buck.html">buck/coul/long (cgo)</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/msm (o)</A></TD><TD ><A HREF = "pair_buck_long.html">buck/long/coul/long (o)</A></TD><TD ><A HREF = "pair_colloid.html">colloid (go)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_comb.html">comb (o)</A></TD><TD ><A HREF = "pair_comb.html">comb3</A></TD><TD ><A HREF = "pair_coul.html">coul/cut (gko)</A></TD><TD ><A HREF = "pair_coul.html">coul/debye (go)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/dsf (gko)</A></TD><TD ><A HREF = "pair_coul.html">coul/long (go)</A></TD><TD ><A HREF = "pair_coul.html">coul/msm</A></TD><TD ><A HREF = "pair_coul.html">coul/streitz</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/wolf (ko)</A></TD><TD ><A HREF = "pair_dpd.html">dpd (o)</A></TD><TD ><A HREF = "pair_dpd.html">dpd/tstat (o)</A></TD><TD ><A HREF = "pair_dsmc.html">dsmc</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam (cgkot)</A></TD><TD ><A HREF = "pair_eam.html">eam/alloy (cgot)</A></TD><TD ><A HREF = "pair_eam.html">eam/fs (cgot)</A></TD><TD ><A HREF = "pair_eim.html">eim (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_gauss.html">gauss (go)</A></TD><TD ><A HREF = "pair_gayberne.html">gayberne (gio)</A></TD><TD ><A HREF = "pair_gran.html">gran/hertz/history (o)</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke (co)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_gran.html">gran/hooke/history (o)</A></TD><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/lj (o)</A></TD><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/morse (o)</A></TD><TD ><A HREF = "pair_kim.html">kim</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_lcbop.html">lcbop</A></TD><TD ><A HREF = "pair_line_lj.html">line/lj (o)</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm (co)</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/implicit (co)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long (cgio)</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/msm</A></TD><TD ><A HREF = "pair_class2.html">lj/class2 (cgo)</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/cut (co)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_class2.html">lj/class2/coul/long (cgo)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut (cgikot)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut (cgko)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/debye (cgo)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/dsf (go)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long (cgikot)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/msm (go)</A></TD><TD ><A HREF = "pair_dipole.html">lj/cut/dipole/cut (go)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_dipole.html">lj/cut/dipole/long</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/tip4p/cut (o)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/tip4p/long (ot)</A></TD><TD ><A HREF = "pair_lj_expand.html">lj/expand (cgo)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_gromacs.html">lj/gromacs (cgo)</A></TD><TD ><A HREF = "pair_gromacs.html">lj/gromacs/coul/gromacs (co)</A></TD><TD ><A HREF = "pair_lj_long.html">lj/long/coul/long (o)</A></TD><TD ><A HREF = "pair_dipole.html">lj/long/dipole/long</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_lj_long.html">lj/long/tip4p/long</A></TD><TD ><A HREF = "pair_lj_smooth.html">lj/smooth (co)</A></TD><TD ><A HREF = "pair_lj_smooth_linear.html">lj/smooth/linear (o)</A></TD><TD ><A HREF = "pair_lj96.html">lj96/cut (cgo)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_lubricate.html">lubricate (o)</A></TD><TD ><A HREF = "pair_lubricate.html">lubricate/poly (o)</A></TD><TD ><A HREF = "pair_lubricateU.html">lubricateU</A></TD><TD ><A HREF = "pair_lubricateU.html">lubricateU/poly</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_meam.html">meam (o)</A></TD><TD ><A HREF = "pair_mie.html">mie/cut (o)</A></TD><TD ><A HREF = "pair_morse.html">morse (cgot)</A></TD><TD ><A HREF = "pair_nb3b_harmonic.html">nb3b/harmonic (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_nm.html">nm/cut (o)</A></TD><TD ><A HREF = "pair_nm.html">nm/cut/coul/cut (o)</A></TD><TD ><A HREF = "pair_nm.html">nm/cut/coul/long (o)</A></TD><TD ><A HREF = "pair_peri.html">peri/eps</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_peri.html">peri/lps (o)</A></TD><TD ><A HREF = "pair_peri.html">peri/pmb (o)</A></TD><TD ><A HREF = "pair_peri.html">peri/ves</A></TD><TD ><A HREF = "pair_reax.html">reax</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_airebo.html">rebo (o)</A></TD><TD ><A HREF = "pair_resquared.html">resquared (go)</A></TD><TD ><A HREF = "pair_snap.html">snap</A></TD><TD ><A HREF = "pair_soft.html">soft (go)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_sw.html">sw (cgio)</A></TD><TD ><A HREF = "pair_table.html">table (gko)</A></TD><TD ><A HREF = "pair_tersoff.html">tersoff (co)</A></TD><TD ><A HREF = "pair_tersoff_mod.html">tersoff/mod (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_tersoff_zbl.html">tersoff/zbl (o)</A></TD><TD ><A HREF = "pair_coul.html">tip4p/cut (o)</A></TD><TD ><A HREF = "pair_coul.html">tip4p/long (o)</A></TD><TD ><A HREF = "pair_tri_lj.html">tri/lj (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_yukawa.html">yukawa (go)</A></TD><TD ><A HREF = "pair_yukawa_colloid.html">yukawa/colloid (go)</A></TD><TD ><A HREF = "pair_zbl.html">zbl (o)</A> 
+<TR ALIGN="center"><TD ><A HREF = "pair_born.html">born (go)</A></TD><TD ><A HREF = "pair_born.html">born/coul/long (cgo)</A></TD><TD ><A HREF = "pair_cs.html">born/coul/long/cs</A></TD><TD ><A HREF = "pair_born.html">born/coul/msm (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_born.html">born/coul/wolf (go)</A></TD><TD ><A HREF = "pair_brownian.html">brownian (o)</A></TD><TD ><A HREF = "pair_brownian.html">brownian/poly (o)</A></TD><TD ><A HREF = "pair_buck.html">buck (cgko)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_buck.html">buck/coul/cut (cgo)</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/long (cgo)</A></TD><TD ><A HREF = "pair_cs.html">buck/coul/long/cs</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/msm (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_buck_long.html">buck/long/coul/long (o)</A></TD><TD ><A HREF = "pair_colloid.html">colloid (go)</A></TD><TD ><A HREF = "pair_comb.html">comb (o)</A></TD><TD ><A HREF = "pair_comb.html">comb3</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/cut (gko)</A></TD><TD ><A HREF = "pair_coul.html">coul/debye (go)</A></TD><TD ><A HREF = "pair_coul.html">coul/dsf (gko)</A></TD><TD ><A HREF = "pair_coul.html">coul/long (go)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/msm</A></TD><TD ><A HREF = "pair_coul.html">coul/streitz</A></TD><TD ><A HREF = "pair_coul.html">coul/wolf (ko)</A></TD><TD ><A HREF = "pair_dpd.html">dpd (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_dpd.html">dpd/tstat (o)</A></TD><TD ><A HREF = "pair_dsmc.html">dsmc</A></TD><TD ><A HREF = "pair_eam.html">eam (cgkot)</A></TD><TD ><A HREF = "pair_eam.html">eam/alloy (cgot)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam/fs (cgot)</A></TD><TD ><A HREF = "pair_eim.html">eim (o)</A></TD><TD ><A HREF = "pair_gauss.html">gauss (go)</A></TD><TD ><A HREF = "pair_gayberne.html">gayberne (gio)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_gran.html">gran/hertz/history (o)</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke (co)</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke/history (o)</A></TD><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/lj (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/morse (o)</A></TD><TD ><A HREF = "pair_kim.html">kim</A></TD><TD ><A HREF = "pair_lcbop.html">lcbop</A></TD><TD ><A HREF = "pair_line_lj.html">line/lj (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm (co)</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/implicit (co)</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long (cgio)</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/msm</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_class2.html">lj/class2 (cgo)</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/cut (co)</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/long (cgo)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut (cgikot)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut (cgko)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/debye (cgo)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/dsf (go)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long (cgikot)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/msm (go)</A></TD><TD ><A HREF = "pair_dipole.html">lj/cut/dipole/cut (go)</A></TD><TD ><A HREF = "pair_dipole.html">lj/cut/dipole/long</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/tip4p/cut (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/tip4p/long (ot)</A></TD><TD ><A HREF = "pair_lj_expand.html">lj/expand (cgo)</A></TD><TD ><A HREF = "pair_gromacs.html">lj/gromacs (cgo)</A></TD><TD ><A HREF = "pair_gromacs.html">lj/gromacs/coul/gromacs (co)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_lj_long.html">lj/long/coul/long (o)</A></TD><TD ><A HREF = "pair_dipole.html">lj/long/dipole/long</A></TD><TD ><A HREF = "pair_lj_long.html">lj/long/tip4p/long</A></TD><TD ><A HREF = "pair_lj_smooth.html">lj/smooth (co)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_lj_smooth_linear.html">lj/smooth/linear (o)</A></TD><TD ><A HREF = "pair_lj96.html">lj96/cut (cgo)</A></TD><TD ><A HREF = "pair_lubricate.html">lubricate (o)</A></TD><TD ><A HREF = "pair_lubricate.html">lubricate/poly (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_lubricateU.html">lubricateU</A></TD><TD ><A HREF = "pair_lubricateU.html">lubricateU/poly</A></TD><TD ><A HREF = "pair_meam.html">meam (o)</A></TD><TD ><A HREF = "pair_mie.html">mie/cut (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_morse.html">morse (cgot)</A></TD><TD ><A HREF = "pair_nb3b_harmonic.html">nb3b/harmonic (o)</A></TD><TD ><A HREF = "pair_nm.html">nm/cut (o)</A></TD><TD ><A HREF = "pair_nm.html">nm/cut/coul/cut (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_nm.html">nm/cut/coul/long (o)</A></TD><TD ><A HREF = "pair_peri.html">peri/eps</A></TD><TD ><A HREF = "pair_peri.html">peri/lps (o)</A></TD><TD ><A HREF = "pair_peri.html">peri/pmb (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_peri.html">peri/ves</A></TD><TD ><A HREF = "pair_reax.html">reax</A></TD><TD ><A HREF = "pair_airebo.html">rebo (o)</A></TD><TD ><A HREF = "pair_resquared.html">resquared (go)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_snap.html">snap</A></TD><TD ><A HREF = "pair_soft.html">soft (go)</A></TD><TD ><A HREF = "pair_sw.html">sw (cgio)</A></TD><TD ><A HREF = "pair_table.html">table (gko)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_tersoff.html">tersoff (co)</A></TD><TD ><A HREF = "pair_tersoff_mod.html">tersoff/mod (o)</A></TD><TD ><A HREF = "pair_tersoff_zbl.html">tersoff/zbl (o)</A></TD><TD ><A HREF = "pair_coul.html">tip4p/cut (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">tip4p/long (o)</A></TD><TD ><A HREF = "pair_tri_lj.html">tri/lj (o)</A></TD><TD ><A HREF = "pair_yukawa.html">yukawa (go)</A></TD><TD ><A HREF = "pair_yukawa_colloid.html">yukawa/colloid (go)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_zbl.html">zbl (o)</A> 
 </TD></TR></TABLE></DIV>
 
 <P>These are additional pair styles in USER packages, which can be used
diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt
index fb527f942f..16940c4f62 100644
--- a/doc/Section_commands.txt
+++ b/doc/Section_commands.txt
@@ -681,6 +681,7 @@ KOKKOS, o = USER-OMP, t = OPT.
 "temp/asphere"_compute_temp_asphere.html,
 "temp/com"_compute_temp_com.html,
 "temp/chunk"_compute_temp_chunk.html,
+"temp/cs"_compute_temp_cs.html,
 "temp/deform"_compute_temp_deform.html,
 "temp/partial (c)"_compute_temp_partial.html,
 "temp/profile"_compute_temp_profile.html,
@@ -732,6 +733,7 @@ KOKKOS, o = USER-OMP, t = OPT.
 "bop"_pair_bop.html,
 "born (go)"_pair_born.html,
 "born/coul/long (cgo)"_pair_born.html,
+"born/coul/long/cs"_pair_cs.html,
 "born/coul/msm (o)"_pair_born.html,
 "born/coul/wolf (go)"_pair_born.html,
 "brownian (o)"_pair_brownian.html,
@@ -739,6 +741,7 @@ KOKKOS, o = USER-OMP, t = OPT.
 "buck (cgko)"_pair_buck.html,
 "buck/coul/cut (cgo)"_pair_buck.html,
 "buck/coul/long (cgo)"_pair_buck.html,
+"buck/coul/long/cs"_pair_cs.html,
 "buck/coul/msm (o)"_pair_buck.html,
 "buck/long/coul/long (o)"_pair_buck_long.html,
 "colloid (go)"_pair_colloid.html,
diff --git a/doc/Section_howto.html b/doc/Section_howto.html
index 5836f9c4bc..59b4a73590 100644
--- a/doc/Section_howto.html
+++ b/doc/Section_howto.html
@@ -36,7 +36,8 @@
 6.21 <A HREF = "#howto_21">Calculating viscosity</A><BR>
 6.22 <A HREF = "#howto_22">Calculating a diffusion coefficient</A><BR>
 6.23 <A HREF = "#howto_23">Using chunks to calculate system properties</A><BR>
-6.24 <A HREF = "#howto_24">Setting parameters for the kspace_style pppm/disp command</A> <BR>
+6.24 <A HREF = "#howto_24">Setting parameters for the kspace_style pppm/disp command</A><BR>
+6.25 <A HREF = "#howto_25">Adiabatic core/shell model</A> <BR>
 
 <P>The example input scripts included in the LAMMPS distribution and
 highlighted in <A HREF = "Section_example.html">Section_example</A> also show how to
@@ -2418,6 +2419,191 @@ to specify this command explicitly.
 </P>
 <HR>
 
+<A NAME = "howto_25"></A><H4>6.25 Adiabatic core/shell model 
+</H4>
+<P>The adiabatic core-shell model by <A HREF = "#MitchellFinchham">Mitchell and
+Finchham</A> is a simple method for adding
+polarizability to a system.  In order to mimic the electron shell of
+an ion, a ghost atom is attached to it. This way the ions are split
+into a core and a shell where the latter is meant to react to the
+electrostatic environment inducing polarizability.
+</P>
+<P>Technically, shells are attached to the cores by a spring force f =
+k*r where k is a parametrized spring constant and r is the distance
+between the core and the shell. The charges of the core and the shell
+add up to the ion charge, thus q(ion) = q(core) + q(shell). In a
+similar fashion the mass of the ion is distributed on the core and the
+shell with the core having the larger mass.
+</P>
+<P>To run this model in LAMMPS, <A HREF = "atom_style.html">atom_style</A> <I>full</I> can
+be used since atom charge and bonds are needed.  Each kind of
+core/shell pair requires two atom types and a bond type.  The core and
+shell of a core/shell pair should be bonded to each other with a
+harmonic bond that provides the spring force. For example, a data file
+for NaCl, as found in examples/coreshell, has this format:
+</P>
+<PRE>432   atoms  # core and shell atoms
+216   bonds  # number of core/shell springs 
+</PRE>
+<PRE>4     atom types  # 2 cores and 2 shells for Na and Cl 
+2     bond types 
+</PRE>
+<PRE>0.0 24.09597 xlo xhi
+0.0 24.09597 ylo yhi
+0.0 24.09597 zlo zhi 
+</PRE>
+<PRE>Masses       # core/shell mass ratio = 0.1 
+</PRE>
+<PRE>1 20.690784  # Na core
+2 31.90500   # Cl core
+3 2.298976   # Na shell
+4 3.54500    # Cl shell 
+</PRE>
+<PRE>Atoms 
+</PRE>
+<PRE>1    1    2   1.5005    0.00000000   0.00000000   0.00000000 # core of core/shell pair 1
+2    1    4  -2.5005    0.00000000   0.00000000   0.00000000 # shell of core/shell pair 1
+3    2    1   1.5056    4.01599500   4.01599500   4.01599500 # core of core/shell pair 2
+4    2    3  -0.5056    4.01599500   4.01599500   4.01599500 # shell of core/shell pair 2 
+(...) 
+</PRE>
+<PRE>Bonds   # Bond topology for spring forces 
+</PRE>
+<PRE>1     2     1     2   # spring for core/shell pair 1
+2     2     3     4   # spring for core/shell pair 2 
+(...) 
+</PRE>
+<P>Non-Coulombic (e.g. Lennard-Jones) pairwise interactions are only
+defined between the shells.  Coulombic interactions are defined
+between all cores and shells.  If desired, additional bonds can be
+specified between cores.
+</P>
+<P>The <A HREF = "special_bonds.html">special_bonds</A> command should be used to
+turn-off the Coulombic interaction within core/shell pairs, since that
+interaction is set by the bond spring.  This is done using the
+<A HREF = "special_bonds.html">special_bonds</A> command with a 1-2 weight = 0.0,
+which is the default value.
+</P>
+<P>Since the core/shell model permits distances of r = 0.0 between the
+core and shell, a pair style with a "cs" suffix needs to be used to
+implement a valid long-range Coulombic correction.  Several such pair
+styles are provided in the CORESHELL package.  See <A HREF = "pair_cs.html">this doc
+page</A> for details.  All of the core/shell enabled pair
+styles require the use of a long-range Coulombic solver, as specified
+by the <A HREF = "kspace_style.html">kspace_style</A> command.  Either the PPPM or
+Ewald solvers can be used.
+</P>
+<P>For the NaCL example problem, these pair style and bond style settings
+are used:
+</P>
+<PRE>pair_style      born/coul/long/cs 20.0 20.0
+pair_coeff      * *      0.0 1.000   0.00  0.00   0.00
+pair_coeff      3 3    487.0 0.23768 0.00  1.05   0.50 #Na-Na
+pair_coeff      3 4 145134.0 0.23768 0.00  6.99   8.70 #Na-Cl
+pair_coeff      4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl 
+</PRE>
+<PRE>bond_style      harmonic
+bond_coeff      1 63.014 0.0
+bond_coeff      2 25.724 0.0 
+</PRE>
+<P>When running dynamics with the adiabatic core/shell model, the
+following issues should be considered.  Since the relative motion of
+the core and shell particles corresponds to the polarization, typical
+thermostats can alter the polarization behaviour, meaining the shell
+will not react freely to its electrostatic environment.  Therefore
+it's typically desirable to decouple the relative motion of the
+core/shell pair, which is an imaginary degree of freedom, from the
+real physical system.  To do that, the <A HREF = "compute_temp_cs.html">compute
+temp/cs</A> command can be used, in conjunction with
+any of the thermostat fixes, such as <A HREF = "fix_nh.html">fix nvt</A> or <A HREF = "fix_langevin">fix
+langevin</A>.  This compute uses the center-of-mass velocity
+of the core/shell pairs to calculate a temperature, and insures that
+velocity is what is rescaled for thermostatting purposes.  The
+<A HREF = "compute_temp_cs.html">compute temp/cs</A> command requires input of two
+groups, one for the core atoms, another for the shell atoms.  These
+can be defined using the <A HREF = "group.html">group <I>type</I></A> command.  Note that
+to perform thermostatting using this definition of temperature, the
+<A HREF = "fix_modify.html">fix modify temp</A> command should be used to assign the
+comptue to the thermostat fix.  Likewise the <A HREF = "thermo_modify.html">thermo_modify
+temp</A> command can be used to make this temperature
+be output for the overall system.
+</P>
+<P>For the NaCl example, this can be done as follows:
+</P>
+<PRE>group cores type 1 2
+group shells type 3 4
+compute CSequ all temp/cs cores shells
+fix thermoberendsen all temp/berendsen 1427 1427 0.4    # thermostat for the true physical system
+fix thermostatequ all nve                               # integrator as needed for the berendsen thermostat
+fix_modify thermoberendsen temp CSequ
+thermo_modify temp CSequ                                # output of center-of-mass derived temperature 
+</PRE>
+<P>When intializing the velocities of a system with core/shell pairs, it
+is also desirable to not introduce energy into the relative motion of
+the core/shell particles, but only assign a center-of-mass velocity to
+the pairs.  This can be done by using the <I>bias</I> keyword of the
+<A HREF = "velocity.html">velocity create</A> command and assigning the <A HREF = "compute_temp_cs.html">compute
+temp/cs</A> command to the <I>temp</I> keyword of the
+<A HREF = "velocity.html">velocity</A> commmand, e.g.
+</P>
+<PRE>velocity all create 1427 134 bias yes temp CSequ
+velocity all scale 1427 temp CSequ 
+</PRE>
+<P>It is important to note that the polarizability of the core/shell
+pairs is based on their relative motion. Therefore the choice of
+spring force and mass ratio need to ensure much faster relative motion
+of the 2 atoms within the core/shell pair than their center-of-mass
+velocity. This allow the shells to effectively react instantaneously
+to the electrostatic environment.  This fast movement also limits the
+timestep size that can be used.
+</P>
+<P>Additionally, the mass mismatch of the core and shell particles means
+that only a small amount of energy is transfered to the decoupled
+imaginary degrees of freedom.  However, this transfer will typically
+lead to a a small drift in total energy over time.  This internal
+energy can be monitored using the <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> and <A HREF = "compute_temp_chunk.html">compute
+temp/chunk</A> commands.  The internal kinetic
+energies of each core/shell pair can then be summed using the sum()
+special functino of the <A HREF = "variable.html">variable</A> command.  Or they can
+be time/averaged and output using the <A HREF = "fix_ave_time.html">fix ave/time</A>
+command.  To use these commands, each core/shell pair must be defined
+as a "chunk".  If each core/shell pair is defined as its own molecule,
+the molecule ID can be used to define the chunks.  If cores are bonded
+to each other to form larger molecules, then another way to define the
+chunks is to use the <A HREF = "fix_property_atom.html">fix property/atom</A> to
+assign a core/shell ID to each atom via a special field in the data
+file read by the <A HREF = "read_data.html">read_data</A> command.  This field can
+then be accessed by the <A HREF = "compute_property_atom.html">compute
+property/atom</A> command, to use as input to
+the <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command to define the
+core/shell pairs as chunks.
+</P>
+<P>For example,
+</P>
+<PRE>fix csinfo all property/atom i_CSID                       # property/atom command
+read_data NaCl_CS_x0.1_prop.data fix csinfo NULL CS-Info  # atom property added in the data-file
+compute prop all property/atom i_CSID
+compute cs_chunk all chunk/atom c_prop
+compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0     # note the chosen degrees of freedom for the core/shell pairs
+fix ave_chunk all ave/time 10 1 10 c_cstherm file chunk.dump mode vector 
+</PRE>
+<P>The additional section in the date file would be formatted like this:
+</P>
+<PRE>CS-Info         # header of additional section 
+</PRE>
+<PRE>1   1           # column 1 = atom ID, column 2 = core/shell ID 
+2   1   
+3   2   
+4   2   
+5   3   
+6   3   
+7   4   
+8   4   
+(...) 
+</PRE>
+<HR>
+
 <HR>
 
 <A NAME = "Berendsen"></A>
@@ -2463,4 +2649,9 @@ Phys, 79, 926 (1983).
 
 <P><B>(Shinoda)</B> Shinoda, Shiga, and Mikami, Phys Rev B, 69, 134103 (2004).
 </P>
+<A NAME = "MitchellFinchham"></A>
+
+<P><B>(Mitchell and Finchham)</B> Mitchell, Finchham, J Phys Condensed Matter,
+5, 1031-1038 (1993).
+</P>
 </HTML>
diff --git a/doc/Section_howto.txt b/doc/Section_howto.txt
index 8b75465b5d..04c6212595 100644
--- a/doc/Section_howto.txt
+++ b/doc/Section_howto.txt
@@ -33,7 +33,8 @@ This section describes how to perform common tasks using LAMMPS.
 6.21 "Calculating viscosity"_#howto_21
 6.22 "Calculating a diffusion coefficient"_#howto_22
 6.23 "Using chunks to calculate system properties"_#howto_23
-6.24 "Setting parameters for the kspace_style pppm/disp command"_#howto_24 :all(b)
+6.24 "Setting parameters for the kspace_style pppm/disp command"_#howto_24
+6.25 "Adiabatic core/shell model"_#howto_25 :all(b)
 
 The example input scripts included in the LAMMPS distribution and
 highlighted in "Section_example"_Section_example.html also show how to
@@ -2401,6 +2402,191 @@ Note that the code does not check automatically whether any mixing
 rule is fulfilled. If mixing rules do not apply, the user will have
 to specify this command explicitly.
 
+:line
+
+6.25 Adiabatic core/shell model :link(howto_25),h4
+
+The adiabatic core-shell model by "Mitchell and
+Finchham"_#MitchellFinchham is a simple method for adding
+polarizability to a system.  In order to mimic the electron shell of
+an ion, a ghost atom is attached to it. This way the ions are split
+into a core and a shell where the latter is meant to react to the
+electrostatic environment inducing polarizability.
+
+Technically, shells are attached to the cores by a spring force f =
+k*r where k is a parametrized spring constant and r is the distance
+between the core and the shell. The charges of the core and the shell
+add up to the ion charge, thus q(ion) = q(core) + q(shell). In a
+similar fashion the mass of the ion is distributed on the core and the
+shell with the core having the larger mass.
+
+To run this model in LAMMPS, "atom_style"_atom_style.html {full} can
+be used since atom charge and bonds are needed.  Each kind of
+core/shell pair requires two atom types and a bond type.  The core and
+shell of a core/shell pair should be bonded to each other with a
+harmonic bond that provides the spring force. For example, a data file
+for NaCl, as found in examples/coreshell, has this format:
+
+432   atoms  # core and shell atoms
+216   bonds  # number of core/shell springs :pre
+
+4     atom types  # 2 cores and 2 shells for Na and Cl 
+2     bond types :pre
+
+0.0 24.09597 xlo xhi
+0.0 24.09597 ylo yhi
+0.0 24.09597 zlo zhi :pre
+
+Masses       # core/shell mass ratio = 0.1 :pre
+
+1 20.690784  # Na core
+2 31.90500   # Cl core
+3 2.298976   # Na shell
+4 3.54500    # Cl shell :pre
+
+Atoms :pre
+
+1    1    2   1.5005    0.00000000   0.00000000   0.00000000 # core of core/shell pair 1
+2    1    4  -2.5005    0.00000000   0.00000000   0.00000000 # shell of core/shell pair 1
+3    2    1   1.5056    4.01599500   4.01599500   4.01599500 # core of core/shell pair 2
+4    2    3  -0.5056    4.01599500   4.01599500   4.01599500 # shell of core/shell pair 2 
+(...) :pre
+
+Bonds   # Bond topology for spring forces :pre
+
+1     2     1     2   # spring for core/shell pair 1
+2     2     3     4   # spring for core/shell pair 2 
+(...) :pre
+
+Non-Coulombic (e.g. Lennard-Jones) pairwise interactions are only
+defined between the shells.  Coulombic interactions are defined
+between all cores and shells.  If desired, additional bonds can be
+specified between cores.
+
+The "special_bonds"_special_bonds.html command should be used to
+turn-off the Coulombic interaction within core/shell pairs, since that
+interaction is set by the bond spring.  This is done using the
+"special_bonds"_special_bonds.html command with a 1-2 weight = 0.0,
+which is the default value.
+
+Since the core/shell model permits distances of r = 0.0 between the
+core and shell, a pair style with a "cs" suffix needs to be used to
+implement a valid long-range Coulombic correction.  Several such pair
+styles are provided in the CORESHELL package.  See "this doc
+page"_pair_cs.html for details.  All of the core/shell enabled pair
+styles require the use of a long-range Coulombic solver, as specified
+by the "kspace_style"_kspace_style.html command.  Either the PPPM or
+Ewald solvers can be used.
+
+For the NaCL example problem, these pair style and bond style settings
+are used:
+
+pair_style      born/coul/long/cs 20.0 20.0
+pair_coeff      * *      0.0 1.000   0.00  0.00   0.00
+pair_coeff      3 3    487.0 0.23768 0.00  1.05   0.50 #Na-Na
+pair_coeff      3 4 145134.0 0.23768 0.00  6.99   8.70 #Na-Cl
+pair_coeff      4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl :pre
+
+bond_style      harmonic
+bond_coeff      1 63.014 0.0
+bond_coeff      2 25.724 0.0 :pre
+
+When running dynamics with the adiabatic core/shell model, the
+following issues should be considered.  Since the relative motion of
+the core and shell particles corresponds to the polarization, typical
+thermostats can alter the polarization behaviour, meaining the shell
+will not react freely to its electrostatic environment.  Therefore
+it's typically desirable to decouple the relative motion of the
+core/shell pair, which is an imaginary degree of freedom, from the
+real physical system.  To do that, the "compute
+temp/cs"_compute_temp_cs.html command can be used, in conjunction with
+any of the thermostat fixes, such as "fix nvt"_fix_nh.html or "fix
+langevin"_fix_langevin.  This compute uses the center-of-mass velocity
+of the core/shell pairs to calculate a temperature, and insures that
+velocity is what is rescaled for thermostatting purposes.  The
+"compute temp/cs"_compute_temp_cs.html command requires input of two
+groups, one for the core atoms, another for the shell atoms.  These
+can be defined using the "group {type}"_group.html command.  Note that
+to perform thermostatting using this definition of temperature, the
+"fix modify temp"_fix_modify.html command should be used to assign the
+comptue to the thermostat fix.  Likewise the "thermo_modify
+temp"_thermo_modify.html command can be used to make this temperature
+be output for the overall system.
+
+For the NaCl example, this can be done as follows:
+
+group cores type 1 2
+group shells type 3 4
+compute CSequ all temp/cs cores shells
+fix thermoberendsen all temp/berendsen 1427 1427 0.4    # thermostat for the true physical system
+fix thermostatequ all nve                               # integrator as needed for the berendsen thermostat
+fix_modify thermoberendsen temp CSequ
+thermo_modify temp CSequ                                # output of center-of-mass derived temperature :pre
+
+When intializing the velocities of a system with core/shell pairs, it
+is also desirable to not introduce energy into the relative motion of
+the core/shell particles, but only assign a center-of-mass velocity to
+the pairs.  This can be done by using the {bias} keyword of the
+"velocity create"_velocity.html command and assigning the "compute
+temp/cs"_compute_temp_cs.html command to the {temp} keyword of the
+"velocity"_velocity.html commmand, e.g.
+
+velocity all create 1427 134 bias yes temp CSequ
+velocity all scale 1427 temp CSequ :pre
+
+It is important to note that the polarizability of the core/shell
+pairs is based on their relative motion. Therefore the choice of
+spring force and mass ratio need to ensure much faster relative motion
+of the 2 atoms within the core/shell pair than their center-of-mass
+velocity. This allow the shells to effectively react instantaneously
+to the electrostatic environment.  This fast movement also limits the
+timestep size that can be used.
+
+Additionally, the mass mismatch of the core and shell particles means
+that only a small amount of energy is transfered to the decoupled
+imaginary degrees of freedom.  However, this transfer will typically
+lead to a a small drift in total energy over time.  This internal
+energy can be monitored using the "compute
+chunk/atom"_compute_chunk_atom.html and "compute
+temp/chunk"_compute_temp_chunk.html commands.  The internal kinetic
+energies of each core/shell pair can then be summed using the sum()
+special functino of the "variable"_variable.html command.  Or they can
+be time/averaged and output using the "fix ave/time"_fix_ave_time.html
+command.  To use these commands, each core/shell pair must be defined
+as a "chunk".  If each core/shell pair is defined as its own molecule,
+the molecule ID can be used to define the chunks.  If cores are bonded
+to each other to form larger molecules, then another way to define the
+chunks is to use the "fix property/atom"_fix_property_atom.html to
+assign a core/shell ID to each atom via a special field in the data
+file read by the "read_data"_read_data.html command.  This field can
+then be accessed by the "compute
+property/atom"_compute_property_atom.html command, to use as input to
+the "compute chunk/atom"_compute_chunk_atom.html command to define the
+core/shell pairs as chunks.
+
+For example,
+
+fix csinfo all property/atom i_CSID                       # property/atom command
+read_data NaCl_CS_x0.1_prop.data fix csinfo NULL CS-Info  # atom property added in the data-file
+compute prop all property/atom i_CSID
+compute cs_chunk all chunk/atom c_prop
+compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0     # note the chosen degrees of freedom for the core/shell pairs
+fix ave_chunk all ave/time 10 1 10 c_cstherm file chunk.dump mode vector :pre
+
+The additional section in the date file would be formatted like this:
+
+CS-Info         # header of additional section :pre
+
+1   1           # column 1 = atom ID, column 2 = core/shell ID 
+2   1   
+3   2   
+4   2   
+5   3   
+6   3   
+7   4   
+8   4   
+(...) :pre
+
 :line
 :line
 
@@ -2437,3 +2623,7 @@ Phys, 79, 926 (1983).
 
 :link(Shinoda)
 [(Shinoda)] Shinoda, Shiga, and Mikami, Phys Rev B, 69, 134103 (2004).
+
+:link(MitchellFinchham)
+[(Mitchell and Finchham)] Mitchell, Finchham, J Phys Condensed Matter,
+5, 1031-1038 (1993).
diff --git a/doc/Section_packages.html b/doc/Section_packages.html
index 1b40c40b5a..dca0385ae5 100644
--- a/doc/Section_packages.html
+++ b/doc/Section_packages.html
@@ -44,26 +44,27 @@ packages, more details are provided.
 </P>
 <DIV ALIGN=center><TABLE  BORDER=1 >
 <TR ALIGN="center"><TD >Package</TD><TD > Description</TD><TD > Author(s)</TD><TD > Doc page</TD><TD > Example</TD><TD > Library</TD></TR>
-<TR ALIGN="center"><TD >ASPHERE</TD><TD > aspherical particles</TD><TD > -</TD><TD > <A HREF = "Section_howto.html#howto_14">Section_howto</A></TD><TD > ellipse</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >ASPHERE</TD><TD > aspherical particles</TD><TD > -</TD><TD > <A HREF = "Section_howto.html#howto_14">Section_howto 6.14</A></TD><TD > ellipse</TD><TD > -</TD></TR>
 <TR ALIGN="center"><TD >BODY</TD><TD > body-style particles</TD><TD > -</TD><TD > <A HREF = "body.html">body</A></TD><TD > body</TD><TD > -</TD></TR>
 <TR ALIGN="center"><TD >CLASS2</TD><TD > class 2 force fields</TD><TD > -</TD><TD > <A HREF = "pair_class2.html">pair_style lj/class2</A></TD><TD > -</TD><TD > -</TD></TR>
 <TR ALIGN="center"><TD >COLLOID</TD><TD > colloidal particles</TD><TD > -</TD><TD > <A HREF = "atom_style.html">atom_style colloid</A></TD><TD > colloid</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >CORESHELL</TD><TD > adiabatic core/shell model</TD><TD > Hendrik Heenen</TD><TD > <A HREF = "Section_howto.html#howto_25">Section_howto 6.25</A></TD><TD > coreshell</TD><TD > -</TD></TR>
 <TR ALIGN="center"><TD >DIPOLE</TD><TD > point dipole particles</TD><TD > -</TD><TD > <A HREF = "pair_dipole.html">pair_style dipole/cut</A></TD><TD > dipole</TD><TD > -</TD></TR>
 <TR ALIGN="center"><TD >FLD</TD><TD > Fast Lubrication Dynamics</TD><TD > Kumar & Bybee & Higdon (1)</TD><TD > <A HREF = "pair_lubricateU.html">pair_style lubricateU</A></TD><TD > -</TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >GPU</TD><TD > GPU-enabled styles</TD><TD > Mike Brown (ORNL)</TD><TD > <A HREF = "Section_accelerate.html#acc_6">Section accelerate</A></TD><TD > gpu</TD><TD > lib/gpu</TD></TR>
-<TR ALIGN="center"><TD >GRANULAR</TD><TD > granular systems</TD><TD > -</TD><TD > <A HREF = "Section_howto.html#howto_6">Section_howto</A></TD><TD > pour</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >GPU</TD><TD > GPU-enabled styles</TD><TD > Mike Brown (ORNL)</TD><TD > <A HREF = "accelerate_gpu.html">Section accelerate</A></TD><TD > gpu</TD><TD > lib/gpu</TD></TR>
+<TR ALIGN="center"><TD >GRANULAR</TD><TD > granular systems</TD><TD > -</TD><TD > <A HREF = "Section_howto.html#howto_6">Section_howto 6.6</A></TD><TD > pour</TD><TD > -</TD></TR>
 <TR ALIGN="center"><TD >KIM</TD><TD > openKIM potentials</TD><TD > Smirichinski & Elliot & Tadmor (3)</TD><TD > <A HREF = "pair_kim.html">pair_style kim</A></TD><TD > kim</TD><TD > KIM</TD></TR>
-<TR ALIGN="center"><TD >KOKKOS</TD><TD > Kokkos-enabled styles</TD><TD > Trott & Edwards (4)</TD><TD > <A HREF = "Section_accelerate.html#acc_8">Section_accelerate</A></TD><TD > kokkos</TD><TD > lib/kokkos</TD></TR>
+<TR ALIGN="center"><TD >KOKKOS</TD><TD > Kokkos-enabled styles</TD><TD > Trott & Edwards (4)</TD><TD > <A HREF = "accelerate_kokkos.html">Section_accelerate</A></TD><TD > kokkos</TD><TD > lib/kokkos</TD></TR>
 <TR ALIGN="center"><TD >KSPACE</TD><TD > long-range Coulombic solvers</TD><TD > -</TD><TD > <A HREF = "kspace_style.html">kspace_style</A></TD><TD > peptide</TD><TD > -</TD></TR>
 <TR ALIGN="center"><TD >MANYBODY</TD><TD > many-body potentials</TD><TD > -</TD><TD > <A HREF = "pair_tersoff.html">pair_style tersoff</A></TD><TD > shear</TD><TD > -</TD></TR>
 <TR ALIGN="center"><TD >MEAM</TD><TD > modified EAM potential</TD><TD > Greg Wagner (Sandia)</TD><TD > <A HREF = "pair_meam.html">pair_style meam</A></TD><TD > meam</TD><TD > lib/meam</TD></TR>
 <TR ALIGN="center"><TD >MC</TD><TD > Monte Carlo options</TD><TD > -</TD><TD > <A HREF = "fix_gcmc.html">fix gcmc</A></TD><TD > -</TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >MOLECULE</TD><TD > molecular system force fields</TD><TD > -</TD><TD > <A HREF = "Section_howto.html#howto_3">Section_howto</A></TD><TD > peptide</TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >OPT</TD><TD > optimized pair styles</TD><TD > Fischer & Richie & Natoli (2)</TD><TD > <A HREF = "Section_accelerate.html#acc_4">Section accelerate</A></TD><TD > -</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >MOLECULE</TD><TD > molecular system force fields</TD><TD > -</TD><TD > <A HREF = "Section_howto.html#howto_3">Section_howto 6.3</A></TD><TD > peptide</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >OPT</TD><TD > optimized pair styles</TD><TD > Fischer & Richie & Natoli (2)</TD><TD > <A HREF = "accelerate_opt.html">Section accelerate</A></TD><TD > -</TD><TD > -</TD></TR>
 <TR ALIGN="center"><TD >PERI</TD><TD > Peridynamics models</TD><TD > Mike Parks (Sandia)</TD><TD > <A HREF = "pair_peri.html">pair_style peri</A></TD><TD > peri</TD><TD > -</TD></TR>
 <TR ALIGN="center"><TD >POEMS</TD><TD > coupled rigid body motion</TD><TD > Rudra Mukherjee (JPL)</TD><TD > <A HREF = "fix_poems.html">fix poems</A></TD><TD > rigid</TD><TD > lib/poems</TD></TR>
 <TR ALIGN="center"><TD >REAX</TD><TD > ReaxFF potential</TD><TD > Aidan Thompson (Sandia)</TD><TD > <A HREF = "pair_reax.html">pair_style reax</A></TD><TD > reax</TD><TD >  lib/reax</TD></TR>
-<TR ALIGN="center"><TD >REPLICA</TD><TD > multi-replica methods</TD><TD > -</TD><TD > <A HREF = "Section_howto.html#howto_5">Section_howto</A></TD><TD > tad</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >REPLICA</TD><TD > multi-replica methods</TD><TD > -</TD><TD > <A HREF = "Section_howto.html#howto_5">Section_howto 6.5</A></TD><TD > tad</TD><TD > -</TD></TR>
 <TR ALIGN="center"><TD >RIGID</TD><TD > rigid bodies</TD><TD > -</TD><TD > <A HREF = "fix_rigid.html">fix rigid</A></TD><TD > rigid</TD><TD > -</TD></TR>
 <TR ALIGN="center"><TD >SHOCK</TD><TD > shock loading methods</TD><TD > -</TD><TD > <A HREF = "fix_msst.html">fix msst</A></TD><TD > -</TD><TD > -</TD></TR>
 <TR ALIGN="center"><TD >SNAP</TD><TD > quantum-fit potential</TD><TD > Aidan Thompson (Sandia)</TD><TD > <A HREF = "pair_snap.html">pair snap</A></TD><TD > snap</TD><TD > -</TD></TR>
@@ -123,14 +124,14 @@ on how to build LAMMPS with both kinds of auxiliary libraries.
 <TR ALIGN="center"><TD >USER-AWPMD</TD><TD > wave-packet MD</TD><TD > Ilya Valuev (JIHT)</TD><TD > <A HREF = "pair_awpmd.html">pair_style awpmd/cut</A></TD><TD > USER/awpmd</TD><TD > -</TD><TD > lib/awpmd</TD></TR>
 <TR ALIGN="center"><TD >USER-CG-CMM</TD><TD > coarse-graining model</TD><TD > Axel Kohlmeyer (Temple U)</TD><TD > <A HREF = "pair_sdk.html">pair_style lj/sdk</A></TD><TD > USER/cg-cmm</TD><TD > <A HREF = "http://lammps.sandia.gov/pictures.html#cg">cg</A></TD><TD > -</TD></TR>
 <TR ALIGN="center"><TD >USER-COLVARS</TD><TD > collective variables</TD><TD > Fiorin & Henin & Kohlmeyer (3)</TD><TD > <A HREF = "fix_colvars.html">fix colvars</A></TD><TD > USER/colvars</TD><TD > <A HREF = "colvars">colvars</A></TD><TD > lib/colvars</TD></TR>
-<TR ALIGN="center"><TD >USER-CUDA</TD><TD > NVIDIA GPU styles</TD><TD > Christian Trott (U Tech Ilmenau)</TD><TD > <A HREF = "Section_accelerate.html#acc_7">Section accelerate</A></TD><TD > USER/cuda</TD><TD > -</TD><TD > lib/cuda</TD></TR>
+<TR ALIGN="center"><TD >USER-CUDA</TD><TD > NVIDIA GPU styles</TD><TD > Christian Trott (U Tech Ilmenau)</TD><TD > <A HREF = "accelerate_cuda.html">Section accelerate</A></TD><TD > USER/cuda</TD><TD > -</TD><TD > lib/cuda</TD></TR>
 <TR ALIGN="center"><TD >USER-EFF</TD><TD > electron force field</TD><TD > Andres Jaramillo-Botero (Caltech)</TD><TD > <A HREF = "pair_eff.html">pair_style eff/cut</A></TD><TD > USER/eff</TD><TD > <A HREF = "http://lammps.sandia.gov/movies.html#eff">eff</A></TD><TD > -</TD></TR>
 <TR ALIGN="center"><TD >USER-FEP</TD><TD > free energy perturbation</TD><TD > Agilio Padua (U Blaise Pascal Clermont-Ferrand)</TD><TD > <A HREF = "fix_adapt.html">fix adapt/fep</A></TD><TD > USER/fep</TD><TD > -</TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >USER-INTEL</TD><TD > Vectorized CPU and Intel(R) coprocessor styles</TD><TD > W. Michael Brown (Intel)</TD><TD > <A HREF = "Section_accelerate.html#acc_9">Section accelerate</A></TD><TD > examples/intel</TD><TD > -</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >USER-INTEL</TD><TD > Vectorized CPU and Intel(R) coprocessor styles</TD><TD > W. Michael Brown (Intel)</TD><TD > <A HREF = "accelerate_intel.html">Section accelerate</A></TD><TD > examples/intel</TD><TD > -</TD><TD > -</TD></TR>
 <TR ALIGN="center"><TD >USER-LB</TD><TD > Lattice Boltzmann fluid</TD><TD > Colin Denniston (U Western Ontario)</TD><TD > <A HREF = "fix_lb_fluid.html">fix lb/fluid</A></TD><TD > USER/lb</TD><TD > -</TD><TD > -</TD></TR>
 <TR ALIGN="center"><TD >USER-MISC</TD><TD > single-file contributions</TD><TD > USER-MISC/README</TD><TD > USER-MISC/README</TD><TD > -</TD><TD > -</TD><TD > -</TD></TR>
 <TR ALIGN="center"><TD >USER-MOLFILE</TD><TD > <A HREF = "http://www.ks.uiuc.edu/Research/vmd">VMD</A> molfile plug-ins</TD><TD > Axel Kohlmeyer (Temple U)</TD><TD > <A HREF = "dump_molfile.html">dump molfile</A></TD><TD > -</TD><TD > -</TD><TD > VMD-MOLFILE</TD></TR>
-<TR ALIGN="center"><TD >USER-OMP</TD><TD > OpenMP threaded styles</TD><TD > Axel Kohlmeyer (Temple U)</TD><TD > <A HREF = "Section_accelerate.html#acc_5">Section accelerate</A></TD><TD > -</TD><TD > -</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >USER-OMP</TD><TD > OpenMP threaded styles</TD><TD > Axel Kohlmeyer (Temple U)</TD><TD > <A HREF = "accelerate_omp.html">Section accelerate</A></TD><TD > -</TD><TD > -</TD><TD > -</TD></TR>
 <TR ALIGN="center"><TD >USER-PHONON</TD><TD > phonon dynamical matrix</TD><TD > Ling-Ti Kong (Shanghai Jiao Tong U)</TD><TD > <A HREF = "fix_phonon.html">fix phonon</A></TD><TD > USER/phonon</TD><TD > -</TD><TD > -</TD></TR>
 <TR ALIGN="center"><TD >USER-QMMM</TD><TD > QM/MM coupling</TD><TD > Axel Kohlmeyer (Temple U)</TD><TD > <A HREF = "fix_qmmm.html">fix qmmm</A></TD><TD > USER/qmmm</TD><TD > -</TD><TD > lib/qmmm</TD></TR>
 <TR ALIGN="center"><TD >USER-QUIP</TD><TD > QM/MM coupling</TD><TD > Albert Bartok-Partay (U Cambridge)</TD><TD > <A HREF = "fix_quip.html">fix quip</A></TD><TD > USER/quip</TD><TD > -</TD><TD > lib/quip</TD></TR>
diff --git a/doc/Section_packages.txt b/doc/Section_packages.txt
index 0dde277cac..dbd2cac3b8 100644
--- a/doc/Section_packages.txt
+++ b/doc/Section_packages.txt
@@ -39,26 +39,27 @@ packages, more details are provided.
 The current list of standard packages is as follows:
 
 Package, Description, Author(s), Doc page, Example, Library
-ASPHERE, aspherical particles, -, "Section_howto"_Section_howto.html#howto_14, ellipse, -
+ASPHERE, aspherical particles, -, "Section_howto 6.14"_Section_howto.html#howto_14, ellipse, -
 BODY, body-style particles, -, "body"_body.html, body, -
 CLASS2, class 2 force fields, -, "pair_style lj/class2"_pair_class2.html, -, -
 COLLOID, colloidal particles, -, "atom_style colloid"_atom_style.html, colloid, -
+CORESHELL, adiabatic core/shell model, Hendrik Heenen, "Section_howto 6.25"_Section_howto.html#howto_25, coreshell, -
 DIPOLE, point dipole particles, -, "pair_style dipole/cut"_pair_dipole.html, dipole, -
 FLD, Fast Lubrication Dynamics, Kumar & Bybee & Higdon (1), "pair_style lubricateU"_pair_lubricateU.html, -, -
-GPU, GPU-enabled styles, Mike Brown (ORNL), "Section accelerate"_Section_accelerate.html#acc_6, gpu, lib/gpu
-GRANULAR, granular systems, -, "Section_howto"_Section_howto.html#howto_6, pour, -
+GPU, GPU-enabled styles, Mike Brown (ORNL), "Section accelerate"_accelerate_gpu.html, gpu, lib/gpu
+GRANULAR, granular systems, -, "Section_howto 6.6"_Section_howto.html#howto_6, pour, -
 KIM, openKIM potentials, Smirichinski & Elliot & Tadmor (3), "pair_style kim"_pair_kim.html, kim, KIM
-KOKKOS, Kokkos-enabled styles, Trott & Edwards (4), "Section_accelerate"_Section_accelerate.html#acc_8, kokkos, lib/kokkos
+KOKKOS, Kokkos-enabled styles, Trott & Edwards (4), "Section_accelerate"_accelerate_kokkos.html, kokkos, lib/kokkos
 KSPACE, long-range Coulombic solvers, -, "kspace_style"_kspace_style.html, peptide, -
 MANYBODY, many-body potentials, -, "pair_style tersoff"_pair_tersoff.html, shear, -
 MEAM, modified EAM potential, Greg Wagner (Sandia), "pair_style meam"_pair_meam.html, meam, lib/meam
 MC, Monte Carlo options, -, "fix gcmc"_fix_gcmc.html, -, -
-MOLECULE, molecular system force fields, -, "Section_howto"_Section_howto.html#howto_3, peptide, -
-OPT, optimized pair styles, Fischer & Richie & Natoli (2), "Section accelerate"_Section_accelerate.html#acc_4, -, -
+MOLECULE, molecular system force fields, -, "Section_howto 6.3"_Section_howto.html#howto_3, peptide, -
+OPT, optimized pair styles, Fischer & Richie & Natoli (2), "Section accelerate"_accelerate_opt.html, -, -
 PERI, Peridynamics models, Mike Parks (Sandia), "pair_style peri"_pair_peri.html, peri, -
 POEMS, coupled rigid body motion, Rudra Mukherjee (JPL), "fix poems"_fix_poems.html, rigid, lib/poems
 REAX, ReaxFF potential, Aidan Thompson (Sandia), "pair_style reax"_pair_reax.html, reax,  lib/reax
-REPLICA, multi-replica methods, -, "Section_howto"_Section_howto.html#howto_5, tad, -
+REPLICA, multi-replica methods, -, "Section_howto 6.5"_Section_howto.html#howto_5, tad, -
 RIGID, rigid bodies, -, "fix rigid"_fix_rigid.html, rigid, -
 SHOCK, shock loading methods, -, "fix msst"_fix_msst.html, -, -
 SNAP, quantum-fit potential, Aidan Thompson (Sandia), "pair snap"_pair_snap.html, snap, -
@@ -115,14 +116,14 @@ USER-ATC, atom-to-continuum coupling, Jones & Templeton & Zimmerman (2), "fix at
 USER-AWPMD, wave-packet MD, Ilya Valuev (JIHT), "pair_style awpmd/cut"_pair_awpmd.html, USER/awpmd, -, lib/awpmd
 USER-CG-CMM, coarse-graining model, Axel Kohlmeyer (Temple U), "pair_style lj/sdk"_pair_sdk.html, USER/cg-cmm, "cg"_cg, -
 USER-COLVARS, collective variables, Fiorin & Henin & Kohlmeyer (3), "fix colvars"_fix_colvars.html, USER/colvars, "colvars"_colvars, lib/colvars
-USER-CUDA, NVIDIA GPU styles, Christian Trott (U Tech Ilmenau), "Section accelerate"_Section_accelerate.html#acc_7, USER/cuda, -, lib/cuda
+USER-CUDA, NVIDIA GPU styles, Christian Trott (U Tech Ilmenau), "Section accelerate"_accelerate_cuda.html, USER/cuda, -, lib/cuda
 USER-EFF, electron force field, Andres Jaramillo-Botero (Caltech), "pair_style eff/cut"_pair_eff.html, USER/eff, "eff"_eff, -
 USER-FEP, free energy perturbation, Agilio Padua (U Blaise Pascal Clermont-Ferrand), "fix adapt/fep"_fix_adapt.html, USER/fep, -, -
-USER-INTEL, Vectorized CPU and Intel(R) coprocessor styles, W. Michael Brown (Intel), "Section accelerate"_Section_accelerate.html#acc_9, examples/intel, -, -
+USER-INTEL, Vectorized CPU and Intel(R) coprocessor styles, W. Michael Brown (Intel), "Section accelerate"_accelerate_intel.html, examples/intel, -, -
 USER-LB, Lattice Boltzmann fluid, Colin Denniston (U Western Ontario), "fix lb/fluid"_fix_lb_fluid.html, USER/lb, -, -
 USER-MISC, single-file contributions, USER-MISC/README, USER-MISC/README, -, -, -
 USER-MOLFILE, "VMD"_VMD molfile plug-ins, Axel Kohlmeyer (Temple U), "dump molfile"_dump_molfile.html, -, -, VMD-MOLFILE
-USER-OMP, OpenMP threaded styles, Axel Kohlmeyer (Temple U), "Section accelerate"_Section_accelerate.html#acc_5, -, -, -
+USER-OMP, OpenMP threaded styles, Axel Kohlmeyer (Temple U), "Section accelerate"_accelerate_omp.html, -, -, -
 USER-PHONON, phonon dynamical matrix, Ling-Ti Kong (Shanghai Jiao Tong U), "fix phonon"_fix_phonon.html, USER/phonon, -, -
 USER-QMMM, QM/MM coupling, Axel Kohlmeyer (Temple U), "fix qmmm"_fix_qmmm.html, USER/qmmm, -, lib/qmmm
 USER-QUIP, QM/MM coupling, Albert Bartok-Partay (U Cambridge), "fix quip"_fix_quip.html, USER/quip, -, lib/quip
diff --git a/doc/compute_temp_cs.html b/doc/compute_temp_cs.html
new file mode 100644
index 0000000000..5d46f1374d
--- /dev/null
+++ b/doc/compute_temp_cs.html
@@ -0,0 +1,117 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
+
+
+
+
+
+
+<HR>
+
+<H3>compute temp/cs command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<P>compute ID group-ID temp/cs group1 group2 pre
+</P>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>temp/cs = style name of this compute command
+<LI>group1 = group-ID of either cores or shells
+<LI>group2 = group-ID of either shells or cores 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute oxygen_c-s all temp/cs O_core O_shell
+compute core_shells all temp/cs cores shells 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the temperature of a system based
+on the center-of-mass velocity of atom pairs that are bonded to each
+other.  This compute is designed to be used with the adiabatic
+core/shell model of <A HREF = "#MitchellFinchham">(Mitchell and Finchham)</A>.  See
+<A HREF = "Section_howto.html#howto_25">Section_howto 25</A> of the manual for an
+overview of the model as implemented in LAMMPS.  Specifically, this
+compute enables correct temperature calculation and thermostatting of
+core/shell pairs where it is desirable for the internal degrees of
+freedom of the core/shell pairs to not be influenced by a thermostat.
+A compute of this style can be used by any command that computes a
+temperature via <A HREF = "fix_modify.html">fix_modify</A> e.g. <A HREF = "fix_temp_rescale.html">fix
+temp/rescale</A>, <A HREF = "fix_nh.html">fix npt</A>, etc.
+</P>
+<P>For this compute, core and shell particles are specified by two
+respective group IDs, which can be defined using the
+<A HREF = "group.html">group</A> command.  The number of atoms in the two groups
+must be the same and there should be one bond defined between a pair
+of atoms in the two groups.
+</P>
+<P>The temperature is calculated by the formula KE = dim/2 N k T, where
+KE = total kinetic energy of the group of atoms (sum of 1/2 m v^2),
+dim = 2 or 3 = dimensionality of the simulation, N = number of atoms
+in the group, k = Boltzmann constant, and T = temperature.  Note that
+the velocity of each core or shell atom used in the KE calculation is
+the velocity of the center-of-mass (COM) of the core/shell pair the
+atom is part of.
+</P>
+<P>A kinetic energy tensor, stored as a 6-element vector, is also
+calculated by this compute for use in the computation of a pressure
+tensor.  The formula for the components of the tensor is the same as
+the above formula, except that v^2 is replaced by vx*vy for the xy
+component, etc.  The 6 components of the vector are ordered xx, yy,
+zz, xy, xz, yz.  Again, the velocity of each core or shell atom is its
+COM velocity.
+</P>
+<P>The change this fix makes to core/shell atom velocities is essentially
+computing the temperature after a "bias" has been removed from the
+velocity of the atoms.  This "bias" is the velocity of the atom
+relative to the COM velocity of the core/shell pair.  If this compute
+is used with a fix command that performs thermostatting then this bias
+will be subtracted from each atom, thermostatting of the remaining COM
+velocity will be performed, and the bias will be added back in.  This
+means the thermostating will effectively be performed on the
+core/shell pairs, instead of on the individual core and shell atoms.
+Thermostatting fixes that work in this way include <A HREF = "fix_nh.html">fix
+nvt</A>, <A HREF = "fix_temp_rescale.html">fix temp/rescale</A>, <A HREF = "fix_temp_berendsen.html">fix
+temp/berendsen</A>, and <A HREF = "fix_langevin.html">fix
+langevin</A>.
+</P>
+<P>The internal energy of core/shell pairs can be calculated by the
+<A HREF = "compute_temp_chunk.html">compute temp/chunk</A> command, if chunks are
+defined as core/shell pairs.  See <A HREF = "Section_howto.html#howto_25">Section_howto
+25</A> for more discussion on how to do this.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global scalar (the temperature) and a global
+vector of length 6 (KE tensor), which can be accessed by indices 1-6.
+These values can be used by any command that uses global scalar or
+vector values from a compute as input.
+</P>
+<P>The scalar value calculated by this compute is "intensive".  The
+vector values are "extensive".
+</P>
+<P>The scalar value will be in temperature <A HREF = "units.html">units</A>.  The
+vector values will be in energy <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>The number of core/shell pairs contributing to the temperature is
+assumed to be constant for the duration of the run.  No fixes should
+be used which generate new molecules or atoms during a simulation.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_temp.html">compute temp</A>, <A HREF = "compute_temp_chunk.html">compute
+temp/chunk</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
+
+<A NAME = "MitchellFinchham"></A>
+
+<P><B>(Mitchell and Finchham)</B> Mitchell, Finchham, J Phys Condensed Matter,
+5, 1031-1038 (1993).
+</P>
+</HTML>
diff --git a/doc/compute_temp_cs.txt b/doc/compute_temp_cs.txt
new file mode 100644
index 0000000000..4e880704a4
--- /dev/null
+++ b/doc/compute_temp_cs.txt
@@ -0,0 +1,111 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+compute temp/cs command :h3
+
+[Syntax:]
+
+compute ID group-ID temp/cs group1 group2 pre
+
+ID, group-ID are documented in "compute"_compute.html command
+temp/cs = style name of this compute command
+group1 = group-ID of either cores or shells
+group2 = group-ID of either shells or cores :ul
+                        
+[Examples:]
+
+compute oxygen_c-s all temp/cs O_core O_shell
+compute core_shells all temp/cs cores shells :pre
+
+[Description:]
+
+Define a computation that calculates the temperature of a system based
+on the center-of-mass velocity of atom pairs that are bonded to each
+other.  This compute is designed to be used with the adiabatic
+core/shell model of "(Mitchell and Finchham)"_#MitchellFinchham.  See
+"Section_howto 25"_Section_howto.html#howto_25 of the manual for an
+overview of the model as implemented in LAMMPS.  Specifically, this
+compute enables correct temperature calculation and thermostatting of
+core/shell pairs where it is desirable for the internal degrees of
+freedom of the core/shell pairs to not be influenced by a thermostat.
+A compute of this style can be used by any command that computes a
+temperature via "fix_modify"_fix_modify.html e.g. "fix
+temp/rescale"_fix_temp_rescale.html, "fix npt"_fix_nh.html, etc.
+
+For this compute, core and shell particles are specified by two
+respective group IDs, which can be defined using the
+"group"_group.html command.  The number of atoms in the two groups
+must be the same and there should be one bond defined between a pair
+of atoms in the two groups.
+
+The temperature is calculated by the formula KE = dim/2 N k T, where
+KE = total kinetic energy of the group of atoms (sum of 1/2 m v^2),
+dim = 2 or 3 = dimensionality of the simulation, N = number of atoms
+in the group, k = Boltzmann constant, and T = temperature.  Note that
+the velocity of each core or shell atom used in the KE calculation is
+the velocity of the center-of-mass (COM) of the core/shell pair the
+atom is part of.
+
+A kinetic energy tensor, stored as a 6-element vector, is also
+calculated by this compute for use in the computation of a pressure
+tensor.  The formula for the components of the tensor is the same as
+the above formula, except that v^2 is replaced by vx*vy for the xy
+component, etc.  The 6 components of the vector are ordered xx, yy,
+zz, xy, xz, yz.  Again, the velocity of each core or shell atom is its
+COM velocity.
+
+The change this fix makes to core/shell atom velocities is essentially
+computing the temperature after a "bias" has been removed from the
+velocity of the atoms.  This "bias" is the velocity of the atom
+relative to the COM velocity of the core/shell pair.  If this compute
+is used with a fix command that performs thermostatting then this bias
+will be subtracted from each atom, thermostatting of the remaining COM
+velocity will be performed, and the bias will be added back in.  This
+means the thermostating will effectively be performed on the
+core/shell pairs, instead of on the individual core and shell atoms.
+Thermostatting fixes that work in this way include "fix
+nvt"_fix_nh.html, "fix temp/rescale"_fix_temp_rescale.html, "fix
+temp/berendsen"_fix_temp_berendsen.html, and "fix
+langevin"_fix_langevin.html.
+
+The internal energy of core/shell pairs can be calculated by the
+"compute temp/chunk"_compute_temp_chunk.html command, if chunks are
+defined as core/shell pairs.  See "Section_howto
+25"_Section_howto.html#howto_25 for more discussion on how to do this.
+
+[Output info:]
+
+This compute calculates a global scalar (the temperature) and a global
+vector of length 6 (KE tensor), which can be accessed by indices 1-6.
+These values can be used by any command that uses global scalar or
+vector values from a compute as input.
+
+The scalar value calculated by this compute is "intensive".  The
+vector values are "extensive".
+
+The scalar value will be in temperature "units"_units.html.  The
+vector values will be in energy "units"_units.html.
+
+[Restrictions:]
+
+The number of core/shell pairs contributing to the temperature is
+assumed to be constant for the duration of the run.  No fixes should
+be used which generate new molecules or atoms during a simulation.
+
+[Related commands:]
+
+"compute temp"_compute_temp.html, "compute
+temp/chunk"_compute_temp_chunk.html
+
+[Default:] none
+
+:line
+
+:link(MitchellFinchham)
+[(Mitchell and Finchham)] Mitchell, Finchham, J Phys Condensed Matter,
+5, 1031-1038 (1993).
diff --git a/doc/fix_shake.html b/doc/fix_shake.html
index 020ef7e870..064713a0e7 100644
--- a/doc/fix_shake.html
+++ b/doc/fix_shake.html
@@ -235,11 +235,10 @@ of SHAKE parameters and monitoring the energy versus time.
 <A NAME = "Ryckaert"></A>
 
 <P><B>(Ryckaert)</B> J.-P. Ryckaert, G. Ciccotti and H. J. C. Berendsen, 
-Journal of Computational Physics, 23, 327–341 (1977).
+J of Comp Phys, 23, 327-341 (1977).
 </P>
 <A NAME = "Andersen"></A>
 
-<P><B>(Andersen)</B> H. Andersen,
-Journal of Computational Physics, 52, 24-34 (1983).
+<P><B>(Andersen)</B> H. Andersen, J of Comp Phys, 52, 24-34 (1983).
 </P>
 </HTML>
diff --git a/doc/fix_shake.txt b/doc/fix_shake.txt
index 32c98711b4..6885305d73 100644
--- a/doc/fix_shake.txt
+++ b/doc/fix_shake.txt
@@ -218,8 +218,7 @@ of SHAKE parameters and monitoring the energy versus time.
  
 :link(Ryckaert)
 [(Ryckaert)] J.-P. Ryckaert, G. Ciccotti and H. J. C. Berendsen, 
-Journal of Computational Physics, 23, 327–341 (1977).
+J of Comp Phys, 23, 327-341 (1977).
  
 :link(Andersen)
-[(Andersen)] H. Andersen,
-Journal of Computational Physics, 52, 24-34 (1983).
+[(Andersen)] H. Andersen, J of Comp Phys, 52, 24-34 (1983).
diff --git a/doc/pair_cs.html b/doc/pair_cs.html
new file mode 100644
index 0000000000..8cc7b4f091
--- /dev/null
+++ b/doc/pair_cs.html
@@ -0,0 +1,91 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
+
+
+
+
+
+
+<HR>
+
+<H3>pair_style born/coul/long/cs command 
+</H3>
+<H3>pair_style buck/coul/long/cs command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style style args 
+</PRE>
+<UL><LI>style = <I>born/coul/long/cs</I> or <I>buck/coul/long/cs</I>
+<LI>args = list of arguments for a particular style 
+</UL>
+<PRE>  <I>born/coul/long/cs</I> args = cutoff (cutoff2)
+    cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
+    cutoff2 = global cutoff for Coulombic (optional) (distance units)
+  <I>buck/coul/long/cs</I> args = cutoff (cutoff2)
+    cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units)
+    cutoff2 = global cutoff for Coulombic (optional) (distance units) 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style born/coul/long/cs 10.0 8.0
+pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51 
+</PRE>
+<PRE>pair_style buck/coul/long/cs 10.0
+pair_style buck/coul/long/cs 10.0 8.0
+pair_coeff * * 100.0 1.5 200.0
+pair_coeff 1 1 100.0 1.5 200.0 9.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>These pair styles are designed to be used with the adiabatic
+core/shell model of <A HREF = "#MitchellFinchham">(Mitchell and Finchham)</A>.  See
+<A HREF = "Section_howto.html#howto_25">Section_howto 25</A> of the manual for an
+overview of the model as implemented in LAMMPS.
+</P>
+<P>These pair styles are identical to the <A HREF = "pair_born.html">pair_style
+born/coul/long</A> and <A HREF = "pair_buck.html">pair_style
+buck/coul/long</A> styles, except they correctly treat the
+special case where the distance between two charged core and shell
+atoms in the same core/shell pair approach r = 0.0.  This needs
+special treatment when a long-range solver for Coulombic interactions
+is also used, i.e. via the <A HREF = "kspace_style.html">kspace_style</A> command.
+</P>
+<P>More specifically, the short-range Coulomb interaction between a core
+and its shell should be turned off using the
+<A HREF = "special_bonds.html">special_bonds</A> command by setting the 1-2 weight
+to 0.0, which works because the core and shell atoms are bonded to
+each other.  This induces a long-range correction approximation which
+fails at small distances (~< 10e-8). Therefore, the Coulomb term which
+is used to calculate the correction factor is extended by a minimal
+distance (r_min = 1.0-6) when the interaction between a core/shell
+pair is treated, as follows
+</P>
+<CENTER><IMG SRC = "Eqs/pair_cs.jpg">
+</CENTER>
+<P>where C is an energy-conversion constant, Qi and Qj are the charges on
+the core and shell, epsilon is the dielectric constant and r_min is the
+minimal distance. 
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>These pair styles are part of the CORESHELL package.  They are only
+enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_born.html">pair_style born</A>, 
+<A HREF = "pair_buck.html">pair_style buck</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
+
+<A NAME = "MitchellFinchham"></A>
+
+<P><B>(Mitchell and Finchham)</B> Mitchell, Finchham, J Phys Condensed Matter,
+5, 1031-1038 (1993).
+</P>
+</HTML>
diff --git a/doc/pair_cs.txt b/doc/pair_cs.txt
new file mode 100644
index 0000000000..9b9d78e17f
--- /dev/null
+++ b/doc/pair_cs.txt
@@ -0,0 +1,83 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+pair_style born/coul/long/cs command :h3
+pair_style buck/coul/long/cs command :h3
+
+[Syntax:]
+
+pair_style style args :pre
+
+style = {born/coul/long/cs} or {buck/coul/long/cs}
+args = list of arguments for a particular style :ul
+  {born/coul/long/cs} args = cutoff (cutoff2)
+    cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
+    cutoff2 = global cutoff for Coulombic (optional) (distance units)
+  {buck/coul/long/cs} args = cutoff (cutoff2)
+    cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units)
+    cutoff2 = global cutoff for Coulombic (optional) (distance units) :pre
+
+[Examples:]
+
+pair_style born/coul/long/cs 10.0 8.0
+pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51 :pre
+
+pair_style buck/coul/long/cs 10.0
+pair_style buck/coul/long/cs 10.0 8.0
+pair_coeff * * 100.0 1.5 200.0
+pair_coeff 1 1 100.0 1.5 200.0 9.0 :pre
+
+[Description:]
+
+These pair styles are designed to be used with the adiabatic
+core/shell model of "(Mitchell and Finchham)"_#MitchellFinchham.  See
+"Section_howto 25"_Section_howto.html#howto_25 of the manual for an
+overview of the model as implemented in LAMMPS.
+
+These pair styles are identical to the "pair_style
+born/coul/long"_pair_born.html and "pair_style
+buck/coul/long"_pair_buck.html styles, except they correctly treat the
+special case where the distance between two charged core and shell
+atoms in the same core/shell pair approach r = 0.0.  This needs
+special treatment when a long-range solver for Coulombic interactions
+is also used, i.e. via the "kspace_style"_kspace_style.html command.
+
+More specifically, the short-range Coulomb interaction between a core
+and its shell should be turned off using the
+"special_bonds"_special_bonds.html command by setting the 1-2 weight
+to 0.0, which works because the core and shell atoms are bonded to
+each other.  This induces a long-range correction approximation which
+fails at small distances (~< 10e-8). Therefore, the Coulomb term which
+is used to calculate the correction factor is extended by a minimal
+distance (r_min = 1.0-6) when the interaction between a core/shell
+pair is treated, as follows
+
+:c,image(Eqs/pair_cs.jpg)
+
+where C is an energy-conversion constant, Qi and Qj are the charges on
+the core and shell, epsilon is the dielectric constant and r_min is the
+minimal distance. 
+
+[Restrictions:]
+
+These pair styles are part of the CORESHELL package.  They are only
+enabled if LAMMPS was built with that package.  See the "Making
+LAMMPS"_Section_start.html#start_3 section for more info.
+
+[Related commands:]
+
+"pair_coeff"_pair_coeff.html, "pair_style born"_pair_born.html, 
+"pair_style buck"_pair_buck.html
+
+[Default:] none
+
+:line
+
+:link(MitchellFinchham)
+[(Mitchell and Finchham)] Mitchell, Finchham, J Phys Condensed Matter,
+5, 1031-1038 (1993).
diff --git a/doc/pair_hybrid.html b/doc/pair_hybrid.html
index ed45e4f686..a00eef8e14 100644
--- a/doc/pair_hybrid.html
+++ b/doc/pair_hybrid.html
@@ -302,12 +302,13 @@ sub-styles of the hybrid potential.
 and J,J is the same, and if the sub-style allows for mixing, then the
 coefficients for I,J can be mixed.  This means you do not have to
 specify a pair_coeff command for I,J since the I,J type pair will be
-assigned automatically to the I,I sub-style and its coefficients
-generated by the mixing rule used by that sub-style.  For the
-<I>hybrid/overlay</I> style, there is an additional requirement that both
-the I,I and J,J pairs are assigned to a single sub-style.  See the
-"pair_modify" command for details of mixing rules.  See the See the
-doc page for the sub-style to see if allows for mixing.
+assigned automatically to the sub-style defined for both I,I and J,J
+and its coefficients generated by the mixing rule used by that
+sub-style.  For the <I>hybrid/overlay</I> style, there is an additional
+requirement that both the I,I and J,J pairs are assigned to a single
+sub-style.  See the "pair_modify" command for details of mixing rules.
+See the See the doc page for the sub-style to see if allows for
+mixing.
 </P>
 <P>The hybrid pair styles supports the <A HREF = "pair_modify.html">pair_modify</A>
 shift, table, and tail options for an I,J pair interaction, if the
diff --git a/doc/pair_hybrid.txt b/doc/pair_hybrid.txt
index 89bc51af31..8692d4a20e 100644
--- a/doc/pair_hybrid.txt
+++ b/doc/pair_hybrid.txt
@@ -296,12 +296,13 @@ For atom type pairs I,J and I != J, if the sub-style assigned to I,I
 and J,J is the same, and if the sub-style allows for mixing, then the
 coefficients for I,J can be mixed.  This means you do not have to
 specify a pair_coeff command for I,J since the I,J type pair will be
-assigned automatically to the I,I sub-style and its coefficients
-generated by the mixing rule used by that sub-style.  For the
-{hybrid/overlay} style, there is an additional requirement that both
-the I,I and J,J pairs are assigned to a single sub-style.  See the
-"pair_modify" command for details of mixing rules.  See the See the
-doc page for the sub-style to see if allows for mixing.
+assigned automatically to the sub-style defined for both I,I and J,J
+and its coefficients generated by the mixing rule used by that
+sub-style.  For the {hybrid/overlay} style, there is an additional
+requirement that both the I,I and J,J pairs are assigned to a single
+sub-style.  See the "pair_modify" command for details of mixing rules.
+See the See the doc page for the sub-style to see if allows for
+mixing.
 
 The hybrid pair styles supports the "pair_modify"_pair_modify.html
 shift, table, and tail options for an I,J pair interaction, if the
-- 
GitLab


From bf8dc7e0698da7da143259ac6d8a6bab19befab4 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 6 Mar 2015 15:38:29 +0000
Subject: [PATCH 314/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13200
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 examples/README                               |    3 +-
 examples/coreshell/data.coreshell             | 1114 +++++++++++++++++
 examples/coreshell/in.coreshell               |   72 ++
 .../coreshell/log.coreshell.6Mar15.linux.1    |  188 +++
 .../coreshell/log.coreshell.6Mar15.linux.4    |  188 +++
 5 files changed, 1564 insertions(+), 1 deletion(-)
 create mode 100644 examples/coreshell/data.coreshell
 create mode 100644 examples/coreshell/in.coreshell
 create mode 100644 examples/coreshell/log.coreshell.6Mar15.linux.1
 create mode 100644 examples/coreshell/log.coreshell.6Mar15.linux.4

diff --git a/examples/README b/examples/README
index 4aaace850e..2b72843816 100644
--- a/examples/README
+++ b/examples/README
@@ -58,10 +58,11 @@ section of the LAMMPS WWW Site.
 These are the sample problems and their output in the various
 sub-directories:
 
-accelerate:  use of all the various accelerator packages
+accelerate: use of all the various accelerator packages
 balance:  dynamic load balancing, 2d system
 body:     body particles, 2d system
 colloid:  big colloid particles in a small particle solvent, 2d system
+coreshell: adiabatic core/shell model
 comb:	  models using the COMB potential
 crack:	  crack propagation in a 2d solid
 deposit:  deposition of atoms and molecules onto a 3d substrate
diff --git a/examples/coreshell/data.coreshell b/examples/coreshell/data.coreshell
new file mode 100644
index 0000000000..0af1568631
--- /dev/null
+++ b/examples/coreshell/data.coreshell
@@ -0,0 +1,1114 @@
+NaCl_8_molten_333.data (written by ASE) + shell  Na x=0.5 (1u3) Volume Expanded
+
+432   atoms
+216   bonds
+0     angles
+0     dihedrals
+
+4     atom types
+2     bond types
+0     angle types
+0     dihedral types
+
+0.0 24.09597 xlo xhi
+0.0 24.09597 ylo yhi
+0.0 24.09597 zlo zhi
+
+
+Masses
+
+1 20.690784
+2 31.90500
+3 2.298976
+4 3.54500
+
+Atoms 
+
+1    1    2   1.5005    0.0000000000   0.0000000000   0.0000000000
+2    1    4  -2.5005    0.0000000000   0.0000000000   0.0000000000
+3    2    2   1.5005    0.0000000000   4.0159950000   4.0159950000
+4    2    4  -2.5005    0.0000000000   4.0159950000   4.0159950000
+5    3    2   1.5005    4.0159950000   0.0000000000   4.0159950000
+6    3    4  -2.5005    4.0159950000   0.0000000000   4.0159950000
+7    4    2   1.5005    4.0159950000   4.0159950000   0.0000000000
+8    4    4  -2.5005    4.0159950000   4.0159950000   0.0000000000
+9    5    1   1.5056    4.0159950000   4.0159950000   4.0159950000
+10   5    3  -0.5056    4.0159950000   4.0159950000   4.0159950000
+11   6    1   1.5056    4.0159950000   0.0000000000   0.0000000000
+12   6    3  -0.5056    4.0159950000   0.0000000000   0.0000000000
+13   7    1   1.5056    0.0000000000   4.0159950000   0.0000000000
+14   7    3  -0.5056    0.0000000000   4.0159950000   0.0000000000
+15   8    1   1.5056    0.0000000000   0.0000000000   4.0159950000
+16   8    3  -0.5056    0.0000000000   0.0000000000   4.0159950000
+17   9    2   1.5005    0.0000000000   0.0000000000   8.0319900000
+18   9    4  -2.5005    0.0000000000   0.0000000000   8.0319900000
+19   10   2   1.5005    0.0000000000   4.0159950000   12.0479850000
+20   10   4  -2.5005    0.0000000000   4.0159950000   12.0479850000
+21   11   2   1.5005    4.0159950000   0.0000000000   12.0479850000
+22   11   4  -2.5005    4.0159950000   0.0000000000   12.0479850000
+23   12   2   1.5005    4.0159950000   4.0159950000   8.0319900000
+24   12   4  -2.5005    4.0159950000   4.0159950000   8.0319900000
+25   13   1   1.5056    4.0159950000   4.0159950000   12.0479850000
+26   13   3  -0.5056    4.0159950000   4.0159950000   12.0479850000
+27   14   1   1.5056    4.0159950000   0.0000000000   8.0319900000
+28   14   3  -0.5056    4.0159950000   0.0000000000   8.0319900000
+29   15   1   1.5056    0.0000000000   4.0159950000   8.0319900000
+30   15   3  -0.5056    0.0000000000   4.0159950000   8.0319900000
+31   16   1   1.5056    0.0000000000   0.0000000000   12.0479850000
+32   16   3  -0.5056    0.0000000000   0.0000000000   12.0479850000
+33   17   2   1.5005    0.0000000000   0.0000000000   16.0639800000
+34   17   4  -2.5005    0.0000000000   0.0000000000   16.0639800000
+35   18   2   1.5005    0.0000000000   4.0159950000   20.0799750000
+36   18   4  -2.5005    0.0000000000   4.0159950000   20.0799750000
+37   19   2   1.5005    4.0159950000   0.0000000000   20.0799750000
+38   19   4  -2.5005    4.0159950000   0.0000000000   20.0799750000
+39   20   2   1.5005    4.0159950000   4.0159950000   16.0639800000
+40   20   4  -2.5005    4.0159950000   4.0159950000   16.0639800000
+41   21   1   1.5056    4.0159950000   4.0159950000   20.0799750000
+42   21   3  -0.5056    4.0159950000   4.0159950000   20.0799750000
+43   22   1   1.5056    4.0159950000   0.0000000000   16.0639800000
+44   22   3  -0.5056    4.0159950000   0.0000000000   16.0639800000
+45   23   1   1.5056    0.0000000000   4.0159950000   16.0639800000
+46   23   3  -0.5056    0.0000000000   4.0159950000   16.0639800000
+47   24   1   1.5056    0.0000000000   0.0000000000   20.0799750000
+48   24   3  -0.5056    0.0000000000   0.0000000000   20.0799750000
+49   25   2   1.5005    0.0000000000   8.0319900000   0.0000000000
+50   25   4  -2.5005    0.0000000000   8.0319900000   0.0000000000
+51   26   2   1.5005    0.0000000000   12.0479850000   4.0159950000
+52   26   4  -2.5005    0.0000000000   12.0479850000   4.0159950000
+53   27   2   1.5005    4.0159950000   8.0319900000   4.0159950000
+54   27   4  -2.5005    4.0159950000   8.0319900000   4.0159950000
+55   28   2   1.5005    4.0159950000   12.0479850000   0.0000000000
+56   28   4  -2.5005    4.0159950000   12.0479850000   0.0000000000
+57   29   1   1.5056    4.0159950000   12.0479850000   4.0159950000
+58   29   3  -0.5056    4.0159950000   12.0479850000   4.0159950000
+59   30   1   1.5056    4.0159950000   8.0319900000   0.0000000000
+60   30   3  -0.5056    4.0159950000   8.0319900000   0.0000000000
+61   31   1   1.5056    0.0000000000   12.0479850000   0.0000000000
+62   31   3  -0.5056    0.0000000000   12.0479850000   0.0000000000
+63   32   1   1.5056    0.0000000000   8.0319900000   4.0159950000
+64   32   3  -0.5056    0.0000000000   8.0319900000   4.0159950000
+65   33   2   1.5005    0.0000000000   8.0319900000   8.0319900000
+66   33   4  -2.5005    0.0000000000   8.0319900000   8.0319900000
+67   34   2   1.5005    0.0000000000   12.0479850000   12.0479850000
+68   34   4  -2.5005    0.0000000000   12.0479850000   12.0479850000
+69   35   2   1.5005    4.0159950000   8.0319900000   12.0479850000
+70   35   4  -2.5005    4.0159950000   8.0319900000   12.0479850000
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+72   36   4  -2.5005    4.0159950000   12.0479850000   8.0319900000
+73   37   1   1.5056    4.0159950000   12.0479850000   12.0479850000
+74   37   3  -0.5056    4.0159950000   12.0479850000   12.0479850000
+75   38   1   1.5056    4.0159950000   8.0319900000   8.0319900000
+76   38   3  -0.5056    4.0159950000   8.0319900000   8.0319900000
+77   39   1   1.5056    0.0000000000   12.0479850000   8.0319900000
+78   39   3  -0.5056    0.0000000000   12.0479850000   8.0319900000
+79   40   1   1.5056    0.0000000000   8.0319900000   12.0479850000
+80   40   3  -0.5056    0.0000000000   8.0319900000   12.0479850000
+81   41   2   1.5005    0.0000000000   8.0319900000   16.0639800000
+82   41   4  -2.5005    0.0000000000   8.0319900000   16.0639800000
+83   42   2   1.5005    0.0000000000   12.0479850000   20.0799750000
+84   42   4  -2.5005    0.0000000000   12.0479850000   20.0799750000
+85   43   2   1.5005    4.0159950000   8.0319900000   20.0799750000
+86   43   4  -2.5005    4.0159950000   8.0319900000   20.0799750000
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+89   45   1   1.5056    4.0159950000   12.0479850000   20.0799750000
+90   45   3  -0.5056    4.0159950000   12.0479850000   20.0799750000
+91   46   1   1.5056    4.0159950000   8.0319900000   16.0639800000
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+115  58   2   1.5005    0.0000000000   20.0799750000   12.0479850000
+116  58   4  -2.5005    0.0000000000   20.0799750000   12.0479850000
+117  59   2   1.5005    4.0159950000   16.0639800000   12.0479850000
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+121  61   1   1.5056    4.0159950000   20.0799750000   12.0479850000
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+129  65   2   1.5005    0.0000000000   16.0639800000   16.0639800000
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+131  66   2   1.5005    0.0000000000   20.0799750000   20.0799750000
+132  66   4  -2.5005    0.0000000000   20.0799750000   20.0799750000
+133  67   2   1.5005    4.0159950000   16.0639800000   20.0799750000
+134  67   4  -2.5005    4.0159950000   16.0639800000   20.0799750000
+135  68   2   1.5005    4.0159950000   20.0799750000   16.0639800000
+136  68   4  -2.5005    4.0159950000   20.0799750000   16.0639800000
+137  69   1   1.5056    4.0159950000   20.0799750000   20.0799750000
+138  69   3  -0.5056    4.0159950000   20.0799750000   20.0799750000
+139  70   1   1.5056    4.0159950000   16.0639800000   16.0639800000
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+141  71   1   1.5056    0.0000000000   20.0799750000   16.0639800000
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+143  72   1   1.5056    0.0000000000   16.0639800000   20.0799750000
+144  72   3  -0.5056    0.0000000000   16.0639800000   20.0799750000
+145  73   2   1.5005    8.0319900000   0.0000000000   0.0000000000
+146  73   4  -2.5005    8.0319900000   0.0000000000   0.0000000000
+147  74   2   1.5005    8.0319900000   4.0159950000   4.0159950000
+148  74   4  -2.5005    8.0319900000   4.0159950000   4.0159950000
+149  75   2   1.5005    12.0479850000   0.0000000000   4.0159950000
+150  75   4  -2.5005    12.0479850000   0.0000000000   4.0159950000
+151  76   2   1.5005    12.0479850000   4.0159950000   0.0000000000
+152  76   4  -2.5005    12.0479850000   4.0159950000   0.0000000000
+153  77   1   1.5056    12.0479850000   4.0159950000   4.0159950000
+154  77   3  -0.5056    12.0479850000   4.0159950000   4.0159950000
+155  78   1   1.5056    12.0479850000   0.0000000000   0.0000000000
+156  78   3  -0.5056    12.0479850000   0.0000000000   0.0000000000
+157  79   1   1.5056    8.0319900000   4.0159950000   0.0000000000
+158  79   3  -0.5056    8.0319900000   4.0159950000   0.0000000000
+159  80   1   1.5056    8.0319900000   0.0000000000   4.0159950000
+160  80   3  -0.5056    8.0319900000   0.0000000000   4.0159950000
+161  81   2   1.5005    8.0319900000   0.0000000000   8.0319900000
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diff --git a/examples/coreshell/in.coreshell b/examples/coreshell/in.coreshell
new file mode 100644
index 0000000000..b03946306b
--- /dev/null
+++ b/examples/coreshell/in.coreshell
@@ -0,0 +1,72 @@
+# Testsystem for core-shell model compared to Mitchel and Finchham
+# Hendrik Heenen, June 2014
+
+# ------------------------ INITIALIZATION ----------------------------
+
+units 		metal
+dimension	3
+boundary	p	p	p
+atom_style	full
+
+# ----------------------- ATOM DEFINITION ----------------------------
+
+fix csinfo all property/atom i_CSID
+read_data data.coreshell fix csinfo NULL CS-Info
+
+group cores type 1 2
+group shells type 3 4
+
+neighbor 2.0 bin
+comm_modify vel yes
+
+# ------------------------ FORCE FIELDS ------------------------------
+
+kspace_style ewald 1.0e-6
+pair_style   born/coul/long/cs 20.0 20.0    # A, rho, sigma=0, C, D 
+pair_coeff   * *      0.0 1.000   0.00  0.00   0.00
+pair_coeff   3 3    487.0 0.23768 0.00  1.05   0.50 #Na-Na
+pair_coeff   3 4 145134.0 0.23768 0.00  6.99   8.70 #Na-Cl
+pair_coeff   4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl
+
+bond_style harmonic
+bond_coeff 1 63.014 0.0
+bond_coeff 2 25.724 0.0
+
+# ------------------------ Equilibration Run -------------------------------
+
+reset_timestep 0
+
+thermo 50
+thermo_style custom step etotal pe ke temp press &
+             epair evdwl ecoul elong ebond fnorm fmax vol
+
+compute CSequ all temp/cs cores shells 
+
+# output via chunk method
+
+#compute prop all property/atom i_CSID
+#compute cs_chunk all chunk/atom c_prop
+#compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0
+#fix ave_chunk all ave/time 100 1 100 c_cstherm file chunk.dump mode vector 
+
+thermo_modify temp CSequ
+
+# velocity bias option
+
+velocity all create 1427 134 dist gaussian mom yes rot no bias yes temp CSequ
+velocity all scale 1427 temp CSequ
+
+fix thermoberendsen all temp/berendsen 1427 1427 0.4
+fix nve all nve
+fix_modify thermoberendsen temp CSequ
+
+# 2 fmsec timestep
+
+timestep 0.002
+run 500
+
+unfix thermoberendsen
+
+# ------------------------ Dynamic Run -------------------------------
+
+run 1000
diff --git a/examples/coreshell/log.coreshell.6Mar15.linux.1 b/examples/coreshell/log.coreshell.6Mar15.linux.1
new file mode 100644
index 0000000000..e75b74749e
--- /dev/null
+++ b/examples/coreshell/log.coreshell.6Mar15.linux.1
@@ -0,0 +1,188 @@
+LAMMPS (5 Mar 2015)
+# Testsystem for core-shell model compared to Mitchel and Finchham
+# Hendrik Heenen, June 2014
+
+# ------------------------ INITIALIZATION ----------------------------
+
+units 		metal
+dimension	3
+boundary	p	p	p
+atom_style	full
+
+# ----------------------- ATOM DEFINITION ----------------------------
+
+fix csinfo all property/atom i_CSID
+read_data data.coreshell fix csinfo NULL CS-Info
+  orthogonal box = (0 0 0) to (24.096 24.096 24.096)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  432 atoms
+  scanning bonds ...
+  1 = max bonds/atom
+  reading bonds ...
+  216 bonds
+  1 = max # of 1-2 neighbors
+  0 = max # of 1-3 neighbors
+  0 = max # of 1-4 neighbors
+  1 = max # of special neighbors
+
+group cores type 1 2
+216 atoms in group cores
+group shells type 3 4
+216 atoms in group shells
+
+neighbor 2.0 bin
+comm_modify vel yes
+
+# ------------------------ FORCE FIELDS ------------------------------
+
+kspace_style ewald 1.0e-6
+pair_style   born/coul/long/cs 20.0 20.0    # A, rho, sigma=0, C, D
+pair_coeff   * *      0.0 1.000   0.00  0.00   0.00
+pair_coeff   3 3    487.0 0.23768 0.00  1.05   0.50 #Na-Na
+pair_coeff   3 4 145134.0 0.23768 0.00  6.99   8.70 #Na-Cl
+pair_coeff   4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl
+
+bond_style harmonic
+bond_coeff 1 63.014 0.0
+bond_coeff 2 25.724 0.0
+
+# ------------------------ Equilibration Run -------------------------------
+
+reset_timestep 0
+
+thermo 50
+thermo_style custom step etotal pe ke temp press              epair evdwl ecoul elong ebond fnorm fmax vol
+
+compute CSequ all temp/cs cores shells
+
+# output via chunk method
+
+#compute prop all property/atom i_CSID
+#compute cs_chunk all chunk/atom c_prop
+#compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0
+#fix ave_chunk all ave/time 100 1 100 c_cstherm file chunk.dump mode vector
+
+thermo_modify temp CSequ
+
+# velocity bias option
+
+velocity all create 1427 134 dist gaussian mom yes rot no bias yes temp CSequ
+Ewald initialization ...
+  G vector (1/distance) = 0.175257
+  estimated absolute RMS force accuracy = 1.49563e-05
+  estimated relative force accuracy = 1.03866e-06
+  KSpace vectors: actual max1d max3d = 257 5 665
+                  kxmax kymax kzmax  = 5 5 5
+Neighbor list info ...
+  1 neighbor list requests
+  update every 1 steps, delay 10 steps, check yes
+  master list distance cutoff = 22
+velocity all scale 1427 temp CSequ
+
+fix thermoberendsen all temp/berendsen 1427 1427 0.4
+fix nve all nve
+fix_modify thermoberendsen temp CSequ
+
+# 2 fmsec timestep
+
+timestep 0.002
+run 500
+Ewald initialization ...
+  G vector (1/distance) = 0.175257
+  estimated absolute RMS force accuracy = 1.49563e-05
+  estimated relative force accuracy = 1.03866e-06
+  KSpace vectors: actual max1d max3d = 257 5 665
+                  kxmax kymax kzmax  = 5 5 5
+Memory usage per processor = 6.86279 Mbytes
+Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume 
+       0   -628.35255    -668.0717    39.719144         1427   -20608.918    -668.0717    1.6320365    1025.8481   -1695.5518            0 3.4602128e-14 4.1910919e-15      13990.5 
+      50   -632.83924   -664.88103    32.041787    1151.1736   -4098.5062   -668.28414    37.966205    988.74855   -1694.9989    3.4031081    25.060198    9.2894103      13990.5 
+     100   -630.51517   -660.52949    30.014321    1078.3323   -3202.2416   -664.01378    39.505874    991.23277   -1694.7524    3.4842892     26.36833    10.674509      13990.5 
+     150   -628.58401   -661.59121    33.007195    1185.8581    106.75378    -665.3449    46.400029    982.93422   -1694.6791    3.7536882    27.270427    10.826035      13990.5 
+     200   -627.39592   -662.45902    35.063102    1259.7212   -1672.1319   -665.61583    41.658839    987.14579   -1694.4205    3.1568106    23.525213      6.58382      13990.5 
+     250   -625.74143   -660.30023    34.558805    1241.6032   -1596.9927   -664.13159    42.148927    988.19127   -1694.4718    3.8313604    27.156726    8.5397995      13990.5 
+     300   -625.07332   -659.68738    34.614061    1243.5884   -1525.4995   -663.38119    42.077062    989.22231   -1694.6806    3.6938081    26.233327    9.2896507      13990.5 
+     350   -623.86869   -663.20518    39.336492    1413.2524   -1932.3573   -667.15923    40.519069    986.96395   -1694.6422    3.9540529    30.551213     14.69189      13990.5 
+     400   -623.55169   -660.39199    36.840301    1323.5711   -1747.3638   -664.07907    41.004982    989.66515   -1694.7492    3.6870716    27.463501    11.288658      13990.5 
+     450   -623.03498   -658.41209    35.377106    1271.0025    1243.4895   -662.14754    48.097573    984.42115   -1694.6663     3.735455    24.531264    6.5614635      13990.5 
+     500   -622.34231   -660.50992    38.167608    1371.2576   -1301.9479   -664.26607    41.813817    988.57955   -1694.6594    3.7561473    23.595051     5.844275      13990.5 
+Loop time of 8.51483 on 1 procs for 500 steps with 432 atoms
+
+Pair  time (%) = 7.73226 (90.8093)
+Bond  time (%) = 0.00232315 (0.0272836)
+Kspce time (%) = 0.518208 (6.08594)
+Neigh time (%) = 0.17925 (2.10514)
+Comm  time (%) = 0.0653358 (0.767317)
+Outpt time (%) = 0.000309229 (0.00363165)
+Other time (%) = 0.0171449 (0.201354)
+
+Nlocal:    432 ave 432 max 432 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    9307 ave 9307 max 9307 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    297357 ave 297357 max 297357 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 297357
+Ave neighs/atom = 688.326
+Ave special neighs/atom = 1
+Neighbor list builds = 21
+Dangerous builds = 0
+
+unfix thermoberendsen
+
+# ------------------------ Dynamic Run -------------------------------
+
+run 1000
+Ewald initialization ...
+  G vector (1/distance) = 0.175257
+  estimated absolute RMS force accuracy = 1.49563e-05
+  estimated relative force accuracy = 1.03866e-06
+  KSpace vectors: actual max1d max3d = 257 5 665
+                  kxmax kymax kzmax  = 5 5 5
+Memory usage per processor = 6.86279 Mbytes
+Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume 
+     500   -622.34231   -660.50992    38.167608    1371.2576   -1301.9479   -664.26607    41.813817    988.57955   -1694.6594    3.7561473    23.595051     5.844275      13990.5 
+     550   -622.53283   -661.59223    39.059403    1403.2973    -385.2836   -664.93615    43.738024     985.8195   -1694.4937    3.3439143    21.675844    3.5834691      13990.5 
+     600   -622.20391   -659.47921    37.275306    1339.1996    473.13042   -663.45898    46.093667    985.15793   -1694.7106    3.9797724    25.783443    9.4059533      13990.5 
+     650    -622.3473   -660.85461    38.507306     1383.462   -1021.6262   -664.41457    42.581674    987.48335   -1694.4796    3.5599548    24.069859    6.9189396      13990.5 
+     700    -621.9195   -660.92044    39.000937    1401.1968    71.427836   -664.81486     44.86887    985.26444   -1694.9482     3.894424    28.397753    9.3904596      13990.5 
+     750   -622.28852   -658.93918    36.650662    1316.7579   -1249.2306   -662.31101    41.915549    990.48822   -1694.7148    3.3718339    24.259772    4.9454879      13990.5 
+     800   -622.31982   -657.72021    35.400389     1271.839     254.0237   -661.60518    45.506498    987.48185   -1694.5935    3.8849638    24.386892    7.4962982      13990.5 
+     850   -622.31623    -661.4936    39.177375    1407.5357     37.74414   -665.02673    44.380924    985.14989   -1694.5575    3.5331239    23.316952    5.5622744      13990.5 
+     900   -621.83183   -660.10965    38.277816    1375.2171    1738.9676   -664.10328    48.428909    981.86752   -1694.3997    3.9936342    28.519154    11.384782      13990.5 
+     950   -622.03652   -659.97862    37.942096    1363.1555   -49.888312   -663.91816    44.582637    986.15057   -1694.6514    3.9395363    27.011672    8.4915326      13990.5 
+    1000   -621.71637   -660.69133     38.97496    1400.2635   -46.518055   -665.12412    44.669238    984.85534   -1694.6487     4.432789    29.799247    9.5235093      13990.5 
+    1050   -621.90579   -658.42698    36.521187    1312.1062    27.913475   -662.80273    44.953547    986.65365   -1694.4099    4.3757505    28.035827    8.4898226      13990.5 
+    1100   -621.92929   -661.57742    39.648126    1424.4485    820.11499   -665.35048    46.491843    982.84734   -1694.6897    3.7730563    27.803982    8.4955015      13990.5 
+    1150   -622.36518    -659.3383    36.973112    1328.3426   -799.63876   -662.87451    43.109263    988.96432   -1694.9481    3.5362185    23.473216    4.2340288      13990.5 
+    1200   -621.80278   -659.38996    37.587182    1350.4045    173.56518   -663.76385      45.4017    985.49478   -1694.6603    4.3738897     29.25765    11.540749      13990.5 
+    1250   -621.89233   -658.13657    36.244239    1302.1562   -194.31216   -662.25387    44.600608    987.50208   -1694.3566    4.1173041    27.781148    11.737589      13990.5 
+    1300   -622.01575    -659.4502     37.43445    1344.9172    419.91066   -663.67863    46.041458    984.96293    -1694.683    4.2284307    27.725967     9.666138      13990.5 
+    1350   -621.64918   -658.52586    36.876681    1324.8781   -1542.8395   -662.92795    41.627963    989.87571   -1694.4316    4.4020823    30.153096    11.999079      13990.5 
+    1400   -621.65713   -657.77765    36.120515    1297.7112   -2133.9795   -662.63382    40.620287    991.32101   -1694.5751    4.8561686    30.546416    11.476013      13990.5 
+    1450   -621.92858   -659.45137    37.522795    1348.0912    217.78723   -663.34796    45.334127    985.96702   -1694.6491    3.8965883    27.625033    7.3805255      13990.5 
+    1500    -621.9432   -657.57884    35.635634    1280.2907    632.02267   -661.89128    46.527064    986.00347   -1694.4218    4.3124408    28.010625     8.740067      13990.5 
+Loop time of 17.041 on 1 procs for 1000 steps with 432 atoms
+
+Pair  time (%) = 15.4577 (90.7085)
+Bond  time (%) = 0.00465488 (0.0273157)
+Kspce time (%) = 1.03763 (6.08902)
+Neigh time (%) = 0.390329 (2.29052)
+Comm  time (%) = 0.131336 (0.770706)
+Outpt time (%) = 0.000611782 (0.00359005)
+Other time (%) = 0.0188062 (0.110358)
+
+Nlocal:    432 ave 432 max 432 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    9406 ave 9406 max 9406 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    297120 ave 297120 max 297120 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 297120
+Ave neighs/atom = 687.778
+Ave special neighs/atom = 1
+Neighbor list builds = 46
+Dangerous builds = 0
diff --git a/examples/coreshell/log.coreshell.6Mar15.linux.4 b/examples/coreshell/log.coreshell.6Mar15.linux.4
new file mode 100644
index 0000000000..b334884885
--- /dev/null
+++ b/examples/coreshell/log.coreshell.6Mar15.linux.4
@@ -0,0 +1,188 @@
+LAMMPS (5 Mar 2015)
+# Testsystem for core-shell model compared to Mitchel and Finchham
+# Hendrik Heenen, June 2014
+
+# ------------------------ INITIALIZATION ----------------------------
+
+units 		metal
+dimension	3
+boundary	p	p	p
+atom_style	full
+
+# ----------------------- ATOM DEFINITION ----------------------------
+
+fix csinfo all property/atom i_CSID
+read_data data.coreshell fix csinfo NULL CS-Info
+  orthogonal box = (0 0 0) to (24.096 24.096 24.096)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  432 atoms
+  scanning bonds ...
+  1 = max bonds/atom
+  reading bonds ...
+  216 bonds
+  1 = max # of 1-2 neighbors
+  0 = max # of 1-3 neighbors
+  0 = max # of 1-4 neighbors
+  1 = max # of special neighbors
+
+group cores type 1 2
+216 atoms in group cores
+group shells type 3 4
+216 atoms in group shells
+
+neighbor 2.0 bin
+comm_modify vel yes
+
+# ------------------------ FORCE FIELDS ------------------------------
+
+kspace_style ewald 1.0e-6
+pair_style   born/coul/long/cs 20.0 20.0    # A, rho, sigma=0, C, D
+pair_coeff   * *      0.0 1.000   0.00  0.00   0.00
+pair_coeff   3 3    487.0 0.23768 0.00  1.05   0.50 #Na-Na
+pair_coeff   3 4 145134.0 0.23768 0.00  6.99   8.70 #Na-Cl
+pair_coeff   4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl
+
+bond_style harmonic
+bond_coeff 1 63.014 0.0
+bond_coeff 2 25.724 0.0
+
+# ------------------------ Equilibration Run -------------------------------
+
+reset_timestep 0
+
+thermo 50
+thermo_style custom step etotal pe ke temp press              epair evdwl ecoul elong ebond fnorm fmax vol
+
+compute CSequ all temp/cs cores shells
+
+# output via chunk method
+
+#compute prop all property/atom i_CSID
+#compute cs_chunk all chunk/atom c_prop
+#compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0
+#fix ave_chunk all ave/time 100 1 100 c_cstherm file chunk.dump mode vector
+
+thermo_modify temp CSequ
+
+# velocity bias option
+
+velocity all create 1427 134 dist gaussian mom yes rot no bias yes temp CSequ
+Ewald initialization ...
+  G vector (1/distance) = 0.175257
+  estimated absolute RMS force accuracy = 1.49563e-05
+  estimated relative force accuracy = 1.03866e-06
+  KSpace vectors: actual max1d max3d = 257 5 665
+                  kxmax kymax kzmax  = 5 5 5
+Neighbor list info ...
+  1 neighbor list requests
+  update every 1 steps, delay 10 steps, check yes
+  master list distance cutoff = 22
+velocity all scale 1427 temp CSequ
+
+fix thermoberendsen all temp/berendsen 1427 1427 0.4
+fix nve all nve
+fix_modify thermoberendsen temp CSequ
+
+# 2 fmsec timestep
+
+timestep 0.002
+run 500
+Ewald initialization ...
+  G vector (1/distance) = 0.175257
+  estimated absolute RMS force accuracy = 1.49563e-05
+  estimated relative force accuracy = 1.03866e-06
+  KSpace vectors: actual max1d max3d = 257 5 665
+                  kxmax kymax kzmax  = 5 5 5
+Memory usage per processor = 6.15182 Mbytes
+Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume 
+       0   -628.35255    -668.0717    39.719144         1427   -20608.918    -668.0717    1.6320365    1025.8481   -1695.5518            0 3.6635741e-14 5.3290705e-15      13990.5 
+      50   -632.86102     -664.881    32.019982    1150.3902   -4100.2367   -668.28423    37.966091    988.74858   -1694.9989     3.403224    25.060809    9.2893842      13990.5 
+     100   -630.51552   -660.52959    30.014075    1078.3235   -3202.4205   -664.01411    39.505563    991.23276   -1694.7524    3.4845198    26.369799    10.674421      13990.5 
+     150   -628.58443   -661.59141    33.006978    1185.8503    106.65351   -665.34508    46.399848    982.93423   -1694.6792    3.7536698    27.270648    10.826129      13990.5 
+     200   -627.39641   -662.45927    35.062861    1259.7125   -1672.2627   -665.61606    41.658596     987.1458   -1694.4205    3.1567877    23.525464    6.5838195      13990.5 
+     250   -625.74093   -660.30053    34.559597    1241.6316   -1597.1305   -664.13208    42.148526    988.19121   -1694.4718     3.831555    27.157597    8.5399516      13990.5 
+     300   -625.07349   -659.68703    34.613535    1243.5695   -1525.6663   -663.38085    42.076798    989.22292   -1694.6806    3.6938245    26.233967    9.2898941      13990.5 
+     350   -623.86899   -663.20625    39.337263    1413.2801    -1933.067   -667.16008     40.51735    986.96485   -1694.6423    3.9538285    30.550701    14.691984      13990.5 
+     400   -623.55154   -660.39034    36.838804    1323.5173    -1746.896   -664.07771    41.006288    989.66515   -1694.7492     3.687369    27.463762    11.289238      13990.5 
+     450   -623.03522   -658.41494     35.37972    1271.0964    1245.1415   -662.15059      48.1009    984.41515   -1694.6666    3.7356529    24.533936    6.5615795      13990.5 
+     500   -622.34349   -660.51826    38.174772     1371.515   -1306.7035   -664.27406    41.802611    988.58329     -1694.66    3.7557939    23.595131     5.801075      13990.5 
+Loop time of 2.53127 on 4 procs for 500 steps with 432 atoms
+
+Pair  time (%) = 1.94114 (76.6863)
+Bond  time (%) = 0.000725508 (0.0286618)
+Kspce time (%) = 0.353945 (13.9829)
+Neigh time (%) = 0.0488738 (1.9308)
+Comm  time (%) = 0.17332 (6.84714)
+Outpt time (%) = 0.000516713 (0.0204132)
+Other time (%) = 0.012753 (0.503818)
+
+Nlocal:    108 ave 132 max 90 min
+Histogram: 1 0 1 0 1 0 0 0 0 1
+Nghost:    6500 ave 6530 max 6448 min
+Histogram: 1 0 0 0 0 0 1 0 0 2
+Neighs:    74339.8 ave 91261 max 61188 min
+Histogram: 1 0 0 1 1 0 0 0 0 1
+
+Total # of neighbors = 297359
+Ave neighs/atom = 688.331
+Ave special neighs/atom = 1
+Neighbor list builds = 21
+Dangerous builds = 0
+
+unfix thermoberendsen
+
+# ------------------------ Dynamic Run -------------------------------
+
+run 1000
+Ewald initialization ...
+  G vector (1/distance) = 0.175257
+  estimated absolute RMS force accuracy = 1.49563e-05
+  estimated relative force accuracy = 1.03866e-06
+  KSpace vectors: actual max1d max3d = 257 5 665
+                  kxmax kymax kzmax  = 5 5 5
+Memory usage per processor = 6.15373 Mbytes
+Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume 
+     500   -622.34349   -660.51826    38.174772     1371.515   -1306.7035   -664.27406    41.802611    988.58329     -1694.66    3.7557939    23.595131     5.801075      13990.5 
+     550   -622.53431   -661.60445    39.070141    1403.6831   -388.25413   -664.94784    43.727803    985.81836    -1694.494    3.3433892    21.667306    3.5808033      13990.5 
+     600   -622.20561   -659.56223    37.356624    1342.1211     428.9464   -663.53655    45.982645    985.19136   -1694.7106     3.974322    25.725869    9.3871295      13990.5 
+     650   -622.35823   -660.82051    38.462275    1381.8442   -1009.0888   -664.38771    42.618521    987.47881    -1694.485    3.5671985    24.149905      7.00428      13990.5 
+     700   -621.97407   -660.92034    38.946267    1399.2327    142.95891   -664.75916    45.033131    985.16618   -1694.9585    3.8388194    27.934663    8.7392159      13990.5 
+     750   -622.29209   -658.81919    36.527095    1312.3185     -952.526   -662.17886    42.618062     989.9262   -1694.7231    3.3596669    24.324239    4.9087128      13990.5 
+     800   -622.33521   -658.14785    35.812637    1286.6499    135.34005   -661.96381    45.178323    987.39314   -1694.5353     3.815955    24.107767    7.0978979      13990.5 
+     850   -622.37957     -660.474    38.094424    1368.6283     857.3439    -663.9925    46.509627    984.19258   -1694.6947    3.5185004    23.581763    5.0835354      13990.5 
+     900   -622.29844   -660.66771    38.369271    1378.5028     2861.462   -664.35013     50.97682    979.13332   -1694.4603    3.6824207    24.493416    6.3661215      13990.5 
+     950   -622.35097   -659.43438    37.083412    1332.3054    705.55718   -663.24413    46.294781    984.74433   -1694.2832    3.8097517     24.11493    4.1360943      13990.5 
+    1000   -622.08622   -658.28773    36.201516    1300.6213      421.181   -662.27058    45.865645    986.51483   -1694.6511      3.98285    26.774991    7.4172909      13990.5 
+    1050   -622.10558   -657.21399    35.108408    1261.3489   -464.31761   -661.46995    44.291275    988.69737   -1694.4586    4.2559609    25.983762    5.4926993      13990.5 
+    1100   -622.29369   -658.21246    35.918767    1290.4629    123.81951   -662.20344    45.651482    986.92119   -1694.7761     3.990985     25.85199    5.2327524      13990.5 
+    1150   -621.98418   -658.28218    36.297998    1304.0876    546.02432   -662.38868    46.194374     985.7826   -1694.3657    4.1065008    27.128736     6.901853      13990.5 
+    1200   -621.76032   -658.36996     36.60964    1315.2841    198.92215   -662.79546    45.536182    986.45023   -1694.7819    4.4255014     30.59935    9.4790152      13990.5 
+    1250   -621.77583   -657.79539    36.019569    1294.0844    521.16569   -662.12132     46.16971    986.26128   -1694.5523    4.3259289    29.294668    9.6073346      13990.5 
+    1300    -622.0461   -659.54559    37.499494    1347.2541   -854.68333   -663.33538    42.882224    988.27569   -1694.4933    3.7897892    26.707354     8.861147      13990.5 
+    1350    -621.7984   -657.10932    35.310914    1268.6244   -1010.1044   -661.35487     42.90716    990.41696    -1694.679    4.2455538    29.623565    10.702495      13990.5 
+    1400    -622.2597   -660.89426    38.634556    1388.0337     2292.235   -664.36487    49.907981     980.3269   -1694.5997    3.4706065     25.34727    6.8458703      13990.5 
+    1450   -622.36952   -660.43856    38.069033     1367.716    199.44207   -664.44407    45.483438    984.89046    -1694.818    4.0055092    24.149259    3.9431126      13990.5 
+    1500   -621.84913   -659.73606    37.886922    1361.1733   -1274.5089   -663.96475    42.049386    988.31676   -1694.3309    4.2286938    28.927291    10.527466      13990.5 
+Loop time of 5.06693 on 4 procs for 1000 steps with 432 atoms
+
+Pair  time (%) = 3.90916 (77.1504)
+Bond  time (%) = 0.00148368 (0.0292816)
+Kspce time (%) = 0.657798 (12.9822)
+Neigh time (%) = 0.108943 (2.15008)
+Comm  time (%) = 0.373417 (7.36968)
+Outpt time (%) = 0.00109911 (0.0216918)
+Other time (%) = 0.0150309 (0.296647)
+
+Nlocal:    108 ave 113 max 100 min
+Histogram: 1 0 0 0 1 0 0 0 0 2
+Nghost:    6461 ave 6519 max 6372 min
+Histogram: 1 0 0 0 1 0 0 0 0 2
+Neighs:    74316.8 ave 77778 max 69869 min
+Histogram: 1 0 0 0 0 1 0 1 0 1
+
+Total # of neighbors = 297267
+Ave neighs/atom = 688.118
+Ave special neighs/atom = 1
+Neighbor list builds = 46
+Dangerous builds = 0
-- 
GitLab


From fafcacaa9707a9b0b04ad9026d5597e99cabca03 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 6 Mar 2015 15:43:27 +0000
Subject: [PATCH 315/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13201
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_packages.html | 2 +-
 doc/Section_packages.txt  | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/doc/Section_packages.html b/doc/Section_packages.html
index dca0385ae5..4a8cf7da40 100644
--- a/doc/Section_packages.html
+++ b/doc/Section_packages.html
@@ -48,7 +48,7 @@ packages, more details are provided.
 <TR ALIGN="center"><TD >BODY</TD><TD > body-style particles</TD><TD > -</TD><TD > <A HREF = "body.html">body</A></TD><TD > body</TD><TD > -</TD></TR>
 <TR ALIGN="center"><TD >CLASS2</TD><TD > class 2 force fields</TD><TD > -</TD><TD > <A HREF = "pair_class2.html">pair_style lj/class2</A></TD><TD > -</TD><TD > -</TD></TR>
 <TR ALIGN="center"><TD >COLLOID</TD><TD > colloidal particles</TD><TD > -</TD><TD > <A HREF = "atom_style.html">atom_style colloid</A></TD><TD > colloid</TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >CORESHELL</TD><TD > adiabatic core/shell model</TD><TD > Hendrik Heenen</TD><TD > <A HREF = "Section_howto.html#howto_25">Section_howto 6.25</A></TD><TD > coreshell</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >CORESHELL</TD><TD > adiabatic core/shell model</TD><TD > Hendrik Heenen (Technical U of Munich)</TD><TD > <A HREF = "Section_howto.html#howto_25">Section_howto 6.25</A></TD><TD > coreshell</TD><TD > -</TD></TR>
 <TR ALIGN="center"><TD >DIPOLE</TD><TD > point dipole particles</TD><TD > -</TD><TD > <A HREF = "pair_dipole.html">pair_style dipole/cut</A></TD><TD > dipole</TD><TD > -</TD></TR>
 <TR ALIGN="center"><TD >FLD</TD><TD > Fast Lubrication Dynamics</TD><TD > Kumar & Bybee & Higdon (1)</TD><TD > <A HREF = "pair_lubricateU.html">pair_style lubricateU</A></TD><TD > -</TD><TD > -</TD></TR>
 <TR ALIGN="center"><TD >GPU</TD><TD > GPU-enabled styles</TD><TD > Mike Brown (ORNL)</TD><TD > <A HREF = "accelerate_gpu.html">Section accelerate</A></TD><TD > gpu</TD><TD > lib/gpu</TD></TR>
diff --git a/doc/Section_packages.txt b/doc/Section_packages.txt
index dbd2cac3b8..a38931ac7d 100644
--- a/doc/Section_packages.txt
+++ b/doc/Section_packages.txt
@@ -43,7 +43,7 @@ ASPHERE, aspherical particles, -, "Section_howto 6.14"_Section_howto.html#howto_
 BODY, body-style particles, -, "body"_body.html, body, -
 CLASS2, class 2 force fields, -, "pair_style lj/class2"_pair_class2.html, -, -
 COLLOID, colloidal particles, -, "atom_style colloid"_atom_style.html, colloid, -
-CORESHELL, adiabatic core/shell model, Hendrik Heenen, "Section_howto 6.25"_Section_howto.html#howto_25, coreshell, -
+CORESHELL, adiabatic core/shell model, Hendrik Heenen (Technical U of Munich), "Section_howto 6.25"_Section_howto.html#howto_25, coreshell, -
 DIPOLE, point dipole particles, -, "pair_style dipole/cut"_pair_dipole.html, dipole, -
 FLD, Fast Lubrication Dynamics, Kumar & Bybee & Higdon (1), "pair_style lubricateU"_pair_lubricateU.html, -, -
 GPU, GPU-enabled styles, Mike Brown (ORNL), "Section accelerate"_accelerate_gpu.html, gpu, lib/gpu
-- 
GitLab


From 716a44932cf260fcdbdc22c5a2343e9542c906c7 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 6 Mar 2015 16:26:36 +0000
Subject: [PATCH 316/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13204
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index 33e0a6a6d2..dec2caeebe 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "5 Mar 2015"
+#define LAMMPS_VERSION "6 Mar 2015"
-- 
GitLab


From 08e77a79b31df1d08ab1afbfc58b00370ff15772 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 6 Mar 2015 16:26:39 +0000
Subject: [PATCH 317/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13205
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index ae64da386a..20048cb733 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="5 Mar 2015 version">
+<META NAME="docnumber" CONTENT="6 Mar 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>5 Mar 2015 version 
+<CENTER><H4>6 Mar 2015 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index 2b5bb7d912..987ccdc6b5 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="5 Mar 2015 version">
+<META NAME="docnumber" CONTENT="6 Mar 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-5 Mar 2015 version :c,h4
+6 Mar 2015 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From 5a0a8f1335ff9459875287b8db6f5574ed218f0e Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 9 Mar 2015 14:50:53 +0000
Subject: [PATCH 318/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13207
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 lib/colvars/colvar.cpp               | 31 ++++++++++----------
 lib/colvars/colvarbias.cpp           |  2 +-
 lib/colvars/colvarbias_abf.cpp       | 16 ++++++-----
 lib/colvars/colvarbias_restraint.cpp |  3 +-
 lib/colvars/colvarmodule.cpp         | 18 ++++++++----
 lib/colvars/colvarmodule.h           |  8 +++---
 lib/colvars/colvarparse.h            | 13 +++++++++
 lib/colvars/colvarscript.cpp         | 42 ++++++++++++++++++++++------
 lib/colvars/colvartypes.cpp          | 18 ++++++++----
 lib/colvars/colvartypes.h            |  2 ++
 lib/colvars/colvarvalue.h            | 26 +++++++++--------
 11 files changed, 118 insertions(+), 61 deletions(-)

diff --git a/lib/colvars/colvar.cpp b/lib/colvars/colvar.cpp
index 8f0850c0ff..80c04f9f8b 100644
--- a/lib/colvars/colvar.cpp
+++ b/lib/colvars/colvar.cpp
@@ -11,6 +11,7 @@
 
 
 colvar::colvar(std::string const &conf)
+  : colvarparse(conf)
 {
   size_t i, j;
   cvm::log("Initializing a new collective variable.\n");
@@ -151,6 +152,7 @@ colvar::colvar(std::string const &conf)
     cvm::error("Error: no valid components were provided "
                       "for this collective variable.\n",
               INPUT_ERROR);
+    return;
   }
 
   cvm::log("All components initialized.\n");
@@ -232,7 +234,6 @@ colvar::colvar(std::string const &conf)
     x.type(cvc_value);
     x_reported.type(cvc_value);
   }
-
   // If using scripted biases, any colvar may receive bias forces
   // and will need its gradient
   if (cvm::scripted_forces()) {
@@ -319,6 +320,10 @@ colvar::colvar(std::string const &conf)
     }
   }
 
+  // at this point, the colvar's type is defined
+  f.type(value());
+  fb.type(value());
+
   get_keyval(conf, "width", width, 1.0);
   if (width <= 0.0) {
     cvm::error("Error: \"width\" must be positive.\n", INPUT_ERROR);
@@ -374,10 +379,10 @@ colvar::colvar(std::string const &conf)
   if (tasks[task_lower_wall] && tasks[task_upper_wall]) {
     if (lower_wall >= upper_wall) {
       cvm::error("Error: the upper wall, "+
-                        cvm::to_str(upper_wall)+
-                        ", is not higher than the lower wall, "+
-                        cvm::to_str(lower_wall)+".\n",
-                INPUT_ERROR);
+                 cvm::to_str(upper_wall)+
+                 ", is not higher than the lower wall, "+
+                 cvm::to_str(lower_wall)+".\n",
+                 INPUT_ERROR);
     }
 
     if (dist2(lower_wall, upper_wall) < 1.0E-12) {
@@ -391,15 +396,15 @@ colvar::colvar(std::string const &conf)
   get_keyval(conf, "expandBoundaries", expand_boundaries, false);
   if (expand_boundaries && periodic_boundaries()) {
     cvm::error("Error: trying to expand boundaries that already "
-                      "cover a whole period of a periodic colvar.\n",
-              INPUT_ERROR);
+               "cover a whole period of a periodic colvar.\n",
+               INPUT_ERROR);
   }
   if (expand_boundaries && hard_lower_boundary && hard_upper_boundary) {
     cvm::error("Error: inconsistent configuration "
-                      "(trying to expand boundaries with both "
-                      "hardLowerBoundary and hardUpperBoundary enabled).\n",
-              INPUT_ERROR);
-}
+               "(trying to expand boundaries with both "
+               "hardLowerBoundary and hardUpperBoundary enabled).\n",
+               INPUT_ERROR);
+  }
 
   {
     bool b_extended_lagrangian;
@@ -722,11 +727,7 @@ int colvar::enable(colvar::task const &t)
   case task_langevin:
   case task_output_energy:
   case task_scripted:
-    break;
-
   case task_gradients:
-    f.type(value());
-    fb.type(value());
     break;
 
   case task_collect_gradients:
diff --git a/lib/colvars/colvarbias.cpp b/lib/colvars/colvarbias.cpp
index 8f1d85b242..5853e22127 100644
--- a/lib/colvars/colvarbias.cpp
+++ b/lib/colvars/colvarbias.cpp
@@ -6,7 +6,7 @@
 
 
 colvarbias::colvarbias(std::string const &conf, char const *key)
-  : colvarparse(), has_data(false)
+  : colvarparse(conf), bias_energy(0.), has_data(false)
 {
   cvm::log("Initializing a new \""+std::string(key)+"\" instance.\n");
 
diff --git a/lib/colvars/colvarbias_abf.cpp b/lib/colvars/colvarbias_abf.cpp
index d9a56794fd..10490152d7 100644
--- a/lib/colvars/colvarbias_abf.cpp
+++ b/lib/colvars/colvarbias_abf.cpp
@@ -190,13 +190,6 @@ cvm::real colvarbias_abf::update()
     // initialization stuff (file operations relying on n_abf_biases
     // compute current value of colvars
 
-    if ( cvm::n_abf_biases == 1 && cvm::n_meta_biases == 0 ) {
-      // This is the only ABF bias
-      output_prefix = cvm::output_prefix;
-    } else {
-      output_prefix = cvm::output_prefix + "." + this->name;
-    }
-
     for (size_t i=0; i<colvars.size(); i++) {
       bin[i] = samples->current_bin_scalar(i);
     }
@@ -260,10 +253,19 @@ cvm::real colvarbias_abf::update()
     }
   }
 
+  // update the output prefix; TODO: move later to setup_output() function
+  if ( cvm::n_abf_biases == 1 && cvm::n_meta_biases == 0 ) {
+    // This is the only ABF bias
+    output_prefix = cvm::output_prefix;
+  } else {
+    output_prefix = cvm::output_prefix + "." + this->name;
+  }
+
   if (output_freq && (cvm::step_absolute() % output_freq) == 0) {
     if (cvm::debug()) cvm::log("ABF bias trying to write gradients and samples to disk");
     write_gradients_samples(output_prefix);
   }
+
   if (b_history_files && (cvm::step_absolute() % history_freq) == 0) {
     cvm::log("ABFHISTORYFILE "+cvm::to_str(cvm::step_absolute()));
     // file already exists iff cvm::step_relative() > 0
diff --git a/lib/colvars/colvarbias_restraint.cpp b/lib/colvars/colvarbias_restraint.cpp
index 76586291e2..5ac7b1318f 100644
--- a/lib/colvars/colvarbias_restraint.cpp
+++ b/lib/colvars/colvarbias_restraint.cpp
@@ -153,8 +153,7 @@ cvm::real colvarbias_restraint::energy_difference(std::string const &conf)
   }
   if (get_keyval(conf, "centers", alt_colvar_centers, colvar_centers)) {
     for (i = 0; i < colvars.size(); i++) {
-      colvar_centers[i].type(colvars[i]->value());
-      colvar_centers[i].apply_constraints();
+      alt_colvar_centers[i].apply_constraints();
     }
   }
 
diff --git a/lib/colvars/colvarmodule.cpp b/lib/colvars/colvarmodule.cpp
index f737a14fc7..372cc3b402 100644
--- a/lib/colvars/colvarmodule.cpp
+++ b/lib/colvars/colvarmodule.cpp
@@ -41,7 +41,10 @@ colvarmodule::colvarmodule(colvarproxy *proxy_in)
   colvarmodule::use_scripted_forces = false;
 
   colvarmodule::b_analysis = false;
+
   colvarmodule::debug_gradients_step_size = 1.0e-07;
+
+  colvarmodule::rotation::monitor_crossings = false;
   colvarmodule::rotation::crossing_threshold = 1.0e-02;
 
   colvarmodule::cv_traj_freq = 100;
@@ -52,7 +55,7 @@ colvarmodule::colvarmodule(colvarproxy *proxy_in)
 }
 
 
-int colvarmodule::config_file(char const  *config_filename)
+int colvarmodule::read_config_file(char const  *config_filename)
 {
   cvm::log(cvm::line_marker);
   cvm::log("Reading new configuration from file \""+
@@ -75,11 +78,11 @@ int colvarmodule::config_file(char const  *config_filename)
   }
   config_s.close();
 
-  return config(conf);
+  return parse_config(conf);
 }
 
 
-int colvarmodule::config_string(std::string const &config_str)
+int colvarmodule::read_config_string(std::string const &config_str)
 {
   cvm::log(cvm::line_marker);
   cvm::log("Reading new configuration:\n");
@@ -91,10 +94,10 @@ int colvarmodule::config_string(std::string const &config_str)
   while (colvarparse::getline_nocomments(config_s, line)) {
     conf.append(line+"\n");
   }
-  return config(conf);
+  return parse_config(conf);
 }
 
-int colvarmodule::config(std::string &conf)
+int colvarmodule::parse_config(std::string &conf)
 {
   int error_code = 0;
 
@@ -156,6 +159,10 @@ int colvarmodule::parse_global_params(std::string const &conf)
                     debug_gradients_step_size,
                     colvarparse::parse_silent);
 
+  parse->get_keyval(conf, "monitorEigenvalueCrossing",
+                    colvarmodule::rotation::monitor_crossings,
+                    colvarmodule::rotation::monitor_crossings,
+                    colvarparse::parse_silent);
   parse->get_keyval(conf, "eigenvalueCrossingThreshold",
                     colvarmodule::rotation::crossing_threshold,
                     colvarmodule::rotation::crossing_threshold,
@@ -1196,7 +1203,6 @@ size_t    colvarmodule::restart_out_freq = 0;
 size_t    colvarmodule::cv_traj_freq = 0;
 size_t    colvarmodule::depth = 0;
 bool      colvarmodule::b_analysis = false;
-cvm::real colvarmodule::rotation::crossing_threshold = 1.0E-04;
 std::list<std::string> colvarmodule::index_group_names;
 std::list<std::vector<int> > colvarmodule::index_groups;
 bool     colvarmodule::use_scripted_forces = false;
diff --git a/lib/colvars/colvarmodule.h b/lib/colvars/colvarmodule.h
index d21b4a2885..d2fcb998de 100644
--- a/lib/colvars/colvarmodule.h
+++ b/lib/colvars/colvarmodule.h
@@ -4,7 +4,7 @@
 #define COLVARMODULE_H
 
 #ifndef COLVARS_VERSION
-#define COLVARS_VERSION "2015-02-04"
+#define COLVARS_VERSION "2015-02-27"
 #endif
 
 #ifndef COLVARS_DEBUG
@@ -200,14 +200,14 @@ public:
   int reset();
 
   /// Open a config file, load its contents, and pass it to config_string()
-  int config_file(char const *config_file_name);
+  int read_config_file(char const *config_file_name);
 
   /// \brief Parse a config string assuming it is a complete configuration
   /// (i.e. calling all parse functions)
-  int config_string(std::string const &conf);
+  int read_config_string(std::string const &conf);
 
   /// \brief Parse a "clean" config string (no comments)
-  int config(std::string &conf);
+  int parse_config(std::string &conf);
 
 
   // Parse functions (setup internal data based on a string)
diff --git a/lib/colvars/colvarparse.h b/lib/colvars/colvarparse.h
index 2c7b8e000e..5f7ba26ba3 100644
--- a/lib/colvars/colvarparse.h
+++ b/lib/colvars/colvarparse.h
@@ -48,12 +48,25 @@ protected:
   /// \brief Remove all the values from the config string
   void strip_values(std::string &conf);
 
+  /// \brief Configuration string of the object
+  std::string config_string;
+
 public:
 
   inline colvarparse()
     : save_delimiters(true)
   {}
 
+  /// Constructor that stores the object's config string
+  inline colvarparse(const std::string& conf)
+    : save_delimiters(true), config_string(conf)
+  {}
+
+  inline const std::string& get_config()
+  {
+      return config_string;
+  }
+
   /// How a keyword is parsed in a string
   enum Parse_Mode {
     /// \brief(default) Read the first instance of a keyword (if
diff --git a/lib/colvars/colvarscript.cpp b/lib/colvars/colvarscript.cpp
index 0c3a90efbf..037f284b90 100644
--- a/lib/colvars/colvarscript.cpp
+++ b/lib/colvars/colvarscript.cpp
@@ -32,6 +32,7 @@ Managing the colvars module:\n\
   config <string>             -- read configuration from the given string\n\
   reset                       -- delete all internal configuration\n\
   delete                      -- delete this colvars module instance\n\
+  version                     -- return version of colvars code\n\
   \n\
 Input and output:\n\
   list                        -- return a list of all variables\n\
@@ -49,15 +50,18 @@ Input and output:\n\
 
   result += "\n\
 Accessing collective variables:\n\
-  colvar <name> value         -- return the current value of the colvar <name>\n\
-  colvar <name> update        -- recalculate the colvar <name>\n\
-  colvar <name> delete        -- delete the colvar <name>\n\
-  colvar <name> addforce <F>  -- apply given force on <name>\n\
+  colvar <name> value         -- return the current value of colvar <name>\n\
+  colvar <name> update        -- recalculate colvar <name>\n\
+  colvar <name> type          -- return the type of colvar <name>\n\
+  colvar <name> delete        -- delete colvar <name>\n\
+  colvar <name> addforce <F>  -- apply given force on colvar <name>\n\
+  colvar <name> getconfig     -- return config string of colvar <name>\n\
 \n\
 Accessing biases:\n\
-  bias <name> energy          -- return the current energy of the bias <name>\n\
-  bias <name> update          -- recalculate the bias <name>\n\
-  bias <name> delete          -- delete the bias <name>\n\
+  bias <name> energy          -- return the current energy of bias <name>\n\
+  bias <name> update          -- recalculate bias <name>\n\
+  bias <name> delete          -- delete bias <name>\n\
+  bias <name> getconfig       -- return config string of bias <name>\n\
 \n\
 ";
     return COLVARSCRIPT_OK;
@@ -73,6 +77,11 @@ Accessing biases:\n\
     return proc_bias(argc-1, &(argv[1]));
   }
 
+  if (cmd == "version") {
+    result = COLVARS_VERSION;
+    return COLVARSCRIPT_OK;
+  }
+
   if (cmd == "reset") {
     /// Delete every child object
     colvars->reset();
@@ -119,7 +128,7 @@ Accessing biases:\n\
       result = "Missing arguments";
       return COLVARSCRIPT_ERROR;
     }
-    if (colvars->config_file(argv[2]) == COLVARS_OK) {
+    if (colvars->read_config_file(argv[2]) == COLVARS_OK) {
       return COLVARSCRIPT_OK;
     } else {
       return COLVARSCRIPT_ERROR;
@@ -133,7 +142,7 @@ Accessing biases:\n\
       return COLVARSCRIPT_ERROR;
     }
     std::string conf = argv[2];
-    if (colvars->config_string(conf) == COLVARS_OK) {
+    if (colvars->read_config_string(conf) == COLVARS_OK) {
       return COLVARSCRIPT_OK;
     } else {
       return COLVARSCRIPT_ERROR;
@@ -221,6 +230,11 @@ int colvarscript::proc_colvar(int argc, char const *argv[]) {
     return COLVARSCRIPT_OK;
   }
 
+  if (subcmd == "type") {
+    result = cv->value().type_desc(cv->value().value_type);
+    return COLVARSCRIPT_OK;
+  }
+
   if (subcmd == "update") {
     cv->calc();
     cv->update();
@@ -240,6 +254,11 @@ int colvarscript::proc_colvar(int argc, char const *argv[]) {
     return COLVARSCRIPT_OK;
   }
 
+  if (subcmd == "getconfig") {
+    result = cv->get_config();
+    return COLVARSCRIPT_OK;
+  }
+
   if (subcmd == "addforce") {
     if (argc < 4) {
       result = "addforce: missing parameter: force value";
@@ -290,6 +309,11 @@ int colvarscript::proc_bias(int argc, char const *argv[]) {
     return COLVARSCRIPT_OK;
   }
 
+  if (subcmd == "getconfig") {
+    result = b->get_config();
+    return COLVARSCRIPT_OK;
+  }
+
   // Subcommands for MW ABF
   if (subcmd == "bin") {
     int r = b->current_bin();
diff --git a/lib/colvars/colvartypes.cpp b/lib/colvars/colvartypes.cpp
index 2ec448bd14..8e0aa57dfc 100644
--- a/lib/colvars/colvartypes.cpp
+++ b/lib/colvars/colvartypes.cpp
@@ -8,6 +8,10 @@
 #include "colvarparse.h"
 
 
+bool      colvarmodule::rotation::monitor_crossings = false;
+cvm::real colvarmodule::rotation::crossing_threshold = 1.0E-02;
+
+
 std::string cvm::rvector::to_simple_string() const
 {
   std::ostringstream os;
@@ -329,14 +333,16 @@ void colvarmodule::rotation::calc_optimal_rotation(std::vector<cvm::atom_pos> co
   lambda = L0;
   q = Q0;
 
-  if (q_old.norm2() > 0.0) {
-    q.match(q_old);
-    if (q_old.inner(q) < (1.0 - crossing_threshold)) {
-      cvm::log("Warning: one molecular orientation has changed by more than "+
-               cvm::to_str(crossing_threshold)+": discontinuous rotation ?\n");
+  if (cvm::rotation::monitor_crossings) {
+    if (q_old.norm2() > 0.0) {
+      q.match(q_old);
+      if (q_old.inner(q) < (1.0 - crossing_threshold)) {
+        cvm::log("Warning: one molecular orientation has changed by more than "+
+                 cvm::to_str(crossing_threshold)+": discontinuous rotation ?\n");
+      }
     }
+    q_old = q;
   }
-  q_old = q;
 
   if (cvm::debug()) {
     if (b_debug_gradients) {
diff --git a/lib/colvars/colvartypes.h b/lib/colvars/colvartypes.h
index aeb2a9facc..fcc26c0b98 100644
--- a/lib/colvars/colvartypes.h
+++ b/lib/colvars/colvartypes.h
@@ -1531,6 +1531,8 @@ public:
     }
   }
 
+  /// \brief Whether to test for eigenvalue crossing
+  static bool monitor_crossings;
   /// \brief Threshold for the eigenvalue crossing test
   static cvm::real crossing_threshold;
 
diff --git a/lib/colvars/colvarvalue.h b/lib/colvars/colvarvalue.h
index f91cb840f1..24af824081 100644
--- a/lib/colvars/colvarvalue.h
+++ b/lib/colvars/colvarvalue.h
@@ -171,27 +171,31 @@ public:
   /// Set the type explicitly
   inline void type(Type const &vti)
   {
-    // reset the value based on the previous type
-    reset();
-    if ((value_type == type_vector) && (vti != type_vector)) {
-      vector1d_value.resize(0);
+    if (vti != value_type) {
+      // reset the value based on the previous type
+      reset();
+      if ((value_type == type_vector) && (vti != type_vector)) {
+        vector1d_value.resize(0);
+      }
+      value_type = vti;
     }
-    value_type = vti;
   }
 
   /// Set the type after another \link colvarvalue \endlink
   inline void type(colvarvalue const &x)
   {
-    // reset the value held from based on the previous type
-    reset();
-    if (x.type() == type_vector) {
-      vector1d_value.resize(x.vector1d_value.size());
-    } else {
+    if (x.type() != value_type) {
+      // reset the value based on the previous type
+      reset();
       if (value_type == type_vector) {
         vector1d_value.resize(0);
       }
+      value_type = x.type();
+    }
+
+    if (x.type() == type_vector) {
+      vector1d_value.resize(x.vector1d_value.size());
     }
-    value_type = x.type();
   }
 
   /// Make the type a derivative of the original type
-- 
GitLab


From 94e9161203426609bef232a07832767e5a9d433f Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 9 Mar 2015 14:50:58 +0000
Subject: [PATCH 319/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13208
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-COLVARS/colvarproxy_lammps.cpp | 2 +-
 src/USER-COLVARS/colvarproxy_lammps.h   | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/USER-COLVARS/colvarproxy_lammps.cpp b/src/USER-COLVARS/colvarproxy_lammps.cpp
index f4c96d8d61..8ff7dc5be1 100644
--- a/src/USER-COLVARS/colvarproxy_lammps.cpp
+++ b/src/USER-COLVARS/colvarproxy_lammps.cpp
@@ -126,7 +126,7 @@ void colvarproxy_lammps::init(const char *conf_file)
             cvm::to_str(COLVARPROXY_VERSION)+".\n");
 
   // TODO move one or more of these to setup() if needed
-  colvars->config_file(conf_file);
+  colvars->read_config_file(conf_file);
   colvars->setup_input();
   colvars->setup_output();
 
diff --git a/src/USER-COLVARS/colvarproxy_lammps.h b/src/USER-COLVARS/colvarproxy_lammps.h
index 638677c58e..d9424edf79 100644
--- a/src/USER-COLVARS/colvarproxy_lammps.h
+++ b/src/USER-COLVARS/colvarproxy_lammps.h
@@ -15,7 +15,7 @@
 #include <iostream>
 
 #ifndef COLVARPROXY_VERSION
-#define COLVARPROXY_VERSION "2015-01-19"
+#define COLVARPROXY_VERSION "2015-02-25"
 #endif
 
 /* struct for packed data communication of coordinates and forces. */
-- 
GitLab


From dbba8490663f20df8f0f5d30922e5a19c5b775cd Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 9 Mar 2015 14:51:10 +0000
Subject: [PATCH 320/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13209
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/PDF/colvars-refman-lammps.pdf | Bin 631323 -> 528423 bytes
 1 file changed, 0 insertions(+), 0 deletions(-)

diff --git a/doc/PDF/colvars-refman-lammps.pdf b/doc/PDF/colvars-refman-lammps.pdf
index ac911021b55464599134be14e5ac7304fcbdfa83..e06b6608148c3e35d1e593ee7af363264b34ff15 100644
GIT binary patch
delta 51183
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zLZdqn)c!;3e42n(yJL!Blx8Ld#uy`CCLph1#JdT`Fs+G!i7{lX390>O0$MGJsTrg5
zX<}evj^6SyF)+bcs$*hcYJgVT8JHND8lm)@K;ds<V2UxjZ35aOh_>($)Zai~gkWM|
ziZSeNVgQ;MKo4p&jNLLO24+U!qp^|mwuylm#ugeA12gd9mT2nC(Ho;C24)uM!z`du
z9(~r-1hizp4D3Ke`_II{+!%d&#KgcHe9|1M#g-V0PfQHV%`t{;EKM;6ra}AQP`ml{
zpsfMs;Hw5vEiuQKd@wPvw16ZUL`&Ahz!GDI)Wi_9m>ldoc*$yFXaJh+0$G79W@3as
z|7&7sfU)Dn#L&PTy=80y8r(!LqznxWFx43vqHkI;0WFn+wh7_wKNHY~MW`S=ZyOq#
zp$Dr8Xcr7xnQmfeh?)Aq3q#OD!3Z_=gVtY|7#bO)w_Z#@%OB9XP9}y%82k5342>+%
zSIL?fV(y$W0j(E9FH;PSjm*&7e<q-!8odlK#N7L5VrY!9>czy+7^BN(VhAeK(L=!m
zvE~TY{xdN&F-D)IFflYSL7%ZQF*Gs5qRt$PI*heHCWfX4=#89u6GKxY^u?tnhNj@_
zc0tJ%krqr%QL~PLfr+818G6UW1T<KU5rUvu0Q68W1Kn5wD*uqOlc5<#QyUam=&c+R
z(1sVZ?wN_9nK}BXnTes91;)6Np&8P0PH6kj#L(OjW0cF#+z7oBVq$2Hv7pez5Y(+f
z^PPbu_>?7-5Hv8iKq>n{yVC0o%`w(;nHU*ZB6g@ihEz<93=J?EAV!8p=zTyFBSVa3
zTcG{USk#$;n)u-GhsUvzp#?^Z#>mhTq!7g?Mn>RMp3uaMu&4vyo{Odq*~5_bpNWwX
z#x`8gbRoEjgffa@Y=FLw*Tl#ee1RIOCC0{B)L~4=nHbd@n_*FCj^1Z8F*3#&TsAQ>
z!B`1nVq|83K4Aq~9g03AYhq*oK86xy{|Bg@g3-J(GQpVLHZd~6OqfPy7;8aIjLb|i
zQooTY%3g4A{F{I_xuRDlMrOw7%dt!?Ezp+FgZ9ChVJxpR0WAzcZ=f2PnW4`Yni!eY
zn`0C{M&=la%hb}u4Bas%M&{r<no;B39E&9uM(Fc^CPo&}%_zw2KO;*sj1B^*E<rD7
zj6j<>Q1d%zToirm&;&G+gI<Xl8(5$$OaO(y31|ZudRq@Prv_;vAsP(EMkW~f*w_d&
zdm0-XVN}~DMi^@bOiYYS>M<IWrsil{WI<aAL1Q$iJ~lBkvqT^BF)=eY#xT#^1Y;YQ
zi8*{{9a8(x0<_Kz%@PaH$`EuhOAGXA852uT{|rr?r6u@?B;@pA3OXAErSSsV|6yQh
zhQ4La)W8yBxYX3p7-OfqsiCn6`YK3MLsN6~F#=OV(8LU?15FJr%+2f3;vKZ^5I#7R
z2PykaL0JbaEtndaS)xx;fCkRdm))9z(g#`sHZ?YdPwBwhf1ny4eRRUq1hdjH1vP2V
z9c^lEjy~`RTE~b!WN&J2Zh=-s*BgL_htZ2iQ%hrW^p1onXr%+XPb@7k4yZ8&MLSwy
zW@>4PF~|ivEyuzbZU2XvfvGY2GAqznHS&}RC_$Nl_W7Z;a?A`sI|5PT*v!Dp2)#@(
zGcZGp4Z+%fW(H<v=&9Pwzzky<wV8oA#>|$PfjRhaHju+$Rk@jgIb?wmQtfGGV2-gW
zs@@Ds*U8Ml+ycEWH#4xnXgq@II`ollGXo2ZVK_6;@h@ogfti5?XhjvM{6n<=%nU3I
z&?lYD48RKoL7sz`gk}bors(rVW(JlP=z~&bh6Wg2a5F;#q@_C0_Me%d0r=W^kS*{a
zG&I2I&6<HW^q?g|Gtj;obl({oVjOH?23pL5uCCtD&=fuOn;9CKp)VXa19jujHG{S}
zpeI5@Lrdfdrjnw>%$(FBE*l#K{ou^1R0T^D6E6Lr{QMFHa66zJbTzbRURu5a<WQ?1
zE`3iIg=iZWBTFY|Q&(fqbc=z7qmhA=rIRCg4AR2Y)Y;M5PJytJSOq&fu42%=EZ{?~
R%nXf;EDX6+RbBnvxB#eN57z(y

-- 
GitLab


From 8a0e200782c02d42c62e1e219935cdfcc24328b6 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 9 Mar 2015 21:41:20 +0000
Subject: [PATCH 321/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13213
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/Depend.sh | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/Depend.sh b/src/Depend.sh
index 632aa4a3e8..d5e9e6ef0b 100644
--- a/src/Depend.sh
+++ b/src/Depend.sh
@@ -69,6 +69,7 @@ if (test $1 = "GRANULAR") then
 fi
 
 if (test $1 = "KSPACE") then
+  depend CORESHELL
   depend GPU
   depend OPT
   depend USER-CUDA
-- 
GitLab


From 6ab68375b2235269a91befec53dd70134352d90d Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 9 Mar 2015 21:41:25 +0000
Subject: [PATCH 322/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13214
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/CORESHELL/Install.sh | 30 ++++++++++++++++++++++++++++++
 1 file changed, 30 insertions(+)
 create mode 100644 src/CORESHELL/Install.sh

diff --git a/src/CORESHELL/Install.sh b/src/CORESHELL/Install.sh
new file mode 100644
index 0000000000..0fdefead8a
--- /dev/null
+++ b/src/CORESHELL/Install.sh
@@ -0,0 +1,30 @@
+# Install/unInstall package files in LAMMPS
+# mode = 0/1/2 for uninstall/install/update
+
+mode=$1
+
+# arg1 = file, arg2 = file it depends on
+
+action () {
+  if (test $mode = 0) then
+    rm -f ../$1
+  elif (! cmp -s $1 ../$1) then
+    if (test -z "$2" || test -e ../$2) then
+      cp $1 ..
+      if (test $mode = 2) then
+        echo "  updating src/$1"
+      fi
+    fi
+  elif (test -n "$2") then
+    if (test ! -e ../$2) then
+      rm -f ../$1
+    fi
+  fi
+}
+
+# list of files with optional dependencies
+
+action pair_born_coul_long_cs.cpp pair_born_coul_long.cpp
+action pair_buck_coul_long_cs.cpp pair_buck_coul_long.cpp
+action pair_born_coul_long_cs.h pair_born_coul_long.h
+action pair_buck_coul_long_cs.h pair_buck_coul_long.h
-- 
GitLab


From 0b06df4d4ce01bf5bf49abcfdbc5dea46e542694 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 9 Mar 2015 21:41:51 +0000
Subject: [PATCH 323/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13215
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/variable.cpp | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/src/variable.cpp b/src/variable.cpp
index cf07114ad0..79c8ad65e2 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -625,7 +625,9 @@ char *Variable::retrieve(char *name)
     strcpy(data[ivar][0],result);
     str = data[ivar][0];
   } else if (style[ivar] == EQUAL) {
+    eval_in_progress[ivar] = 1;
     double answer = evaluate(data[ivar][0],NULL);
+    eval_in_progress[ivar] = 0;
     sprintf(data[ivar][1],"%.15g",answer);
     str = data[ivar][1];
   } else if (style[ivar] == FORMAT) {
-- 
GitLab


From 2c2f1722df9519443440f4278abd94ce519cd93f Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 9 Mar 2015 23:04:09 +0000
Subject: [PATCH 324/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13216
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-ATC/Install.sh | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/USER-ATC/Install.sh b/src/USER-ATC/Install.sh
index 9e74cfee96..03ec562a6a 100755
--- a/src/USER-ATC/Install.sh
+++ b/src/USER-ATC/Install.sh
@@ -34,7 +34,7 @@ if (test $1 = 1) then
 
   if (test -e ../Makefile.package) then
     sed -i -e 's/[^ \t]*atc[^ \t]* //' ../Makefile.package
-    sed -i -e 's|^PKG_INC =[ \t]*|&-I../../lib/atc -I../../src |' ../Makefile.package
+    sed -i -e 's|^PKG_INC =[ \t]*|&-I../../lib/atc |' ../Makefile.package
     sed -i -e 's|^PKG_PATH =[ \t]*|&-L../../lib/atc |' ../Makefile.package
 
 #   sed -i -e 's|^PKG_INC =[ \t]*|&-I../../lib/atc |' ../Makefile.package
-- 
GitLab


From 5afcc9926e1c1644b969c431cd0bef3326fd951d Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 10 Mar 2015 14:17:16 +0000
Subject: [PATCH 325/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13217
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MPIIO/Install.sh | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/src/MPIIO/Install.sh b/src/MPIIO/Install.sh
index e40f5acf28..ffb6028721 100644
--- a/src/MPIIO/Install.sh
+++ b/src/MPIIO/Install.sh
@@ -23,8 +23,11 @@ action () {
 }
 
 # force rebuild of files with LMP_MPIIO switch
+# also read/write restart since aren't triggered by mpiio.h
 
 touch ../mpiio.h
+touch ../read_restart.cpp
+touch ../write_restart.cpp
 
 # all package files with no dependencies
 
-- 
GitLab


From bdbe7c52468b2e86d331a48883cce3c226b267a6 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 10 Mar 2015 15:33:45 +0000
Subject: [PATCH 326/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13218
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MPIIO/Install.sh | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/MPIIO/Install.sh b/src/MPIIO/Install.sh
index ffb6028721..08d284dd2e 100644
--- a/src/MPIIO/Install.sh
+++ b/src/MPIIO/Install.sh
@@ -23,7 +23,7 @@ action () {
 }
 
 # force rebuild of files with LMP_MPIIO switch
-# also read/write restart since aren't triggered by mpiio.h
+# also read/write restart so their *.d dependence on changed mpiio.h is rebuilt
 
 touch ../mpiio.h
 touch ../read_restart.cpp
-- 
GitLab


From 2d24eb7fd9575e5d0349a466e84161a44d1b940a Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 11 Mar 2015 15:16:18 +0000
Subject: [PATCH 327/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13219
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/Makefile | 109 +++++++++++++++++++++++++++++++++++----------------
 1 file changed, 76 insertions(+), 33 deletions(-)

diff --git a/src/Makefile b/src/Makefile
index fc61a8fe81..56570787e3 100755
--- a/src/Makefile
+++ b/src/Makefile
@@ -5,17 +5,45 @@ SHELL = /bin/bash
 
 # Definitions
 
-ROOT =	lmp
-EXE =	$(ROOT)_$@
+ROOT =	 lmp
+EXE =	 lmp_$@
+ARLIB =  liblammps_$@.a
+SHLIB =	 liblammps_$@.so
+ARLINK = liblammps.a
+SHLINK = liblammps.so
+
+OBJDIR =   Obj_$@
+OBJSHDIR = Obj_shared_$@
+
 SRC =	$(wildcard *.cpp)
 INC =	$(wildcard *.h)
 OBJ = 	$(SRC:.cpp=.o)
 
+SRCLIB = $(filter-out main.cpp,$(SRC))
+OBJLIB = $(filter-out main.o,$(OBJ))
+
+# Command-line options for mode: exe (default), shexe, lib, shlib
+
+mode = exe
+objdir = $(OBJDIR)
+
+ifeq ($(mode),shexe)
+objdir = $(OBJSHDIR)
+endif
+
+ifeq ($(mode),lib)
+objdir = $(OBJDIR)
+endif
+
+ifeq ($(mode),shlib)
+objdir = $(OBJSHDIR)
+endif
+
 # Package variables
 
 PACKAGE = asphere body class2 colloid coreshell dipole fld gpu granular kim \
 	  kokkos kspace manybody mc meam misc molecule mpiio opt peri poems \
-	  qeq reax replica rigid shock snap srd voronoi xtc
+	  python qeq reax replica rigid shock snap srd voronoi xtc
 
 PACKUSER = user-atc user-awpmd user-cg-cmm user-colvars \
 	   user-cuda user-eff user-fep user-intel user-lb user-misc \
@@ -40,12 +68,6 @@ help:
 	@echo ''
 	@echo 'make clean-all           delete all object files'
 	@echo 'make clean-machine       delete object files for one machine'
-	@echo 'make makelib             create Makefile.lib for static library build'
-	@echo 'make makeshlib           create Makefile.shlib for shared library build'
-	@echo 'make makelist            create Makefile.list used by old makes'
-	@echo 'make -f Makefile.lib machine      build LAMMPS as static library for machine'
-	@echo 'make -f Makefile.shlib machine    build LAMMPS as shared library for machine'
-	@echo 'make -f Makefile.list machine     build LAMMPS from explicit list of files'
 	@echo 'make mpi-stubs           build dummy MPI library in STUBS'
 	@echo 'make install-python      install LAMMPS wrapper in Python'
 	@echo 'make tar                 create lmp_src.tar.gz of src dir and packages'
@@ -67,54 +89,84 @@ help:
 	@echo 'make package-diff (pd)   diff src files against package files'
 	@echo 'make package-purge       purge obsolete copies of package sources'
 	@echo ''
-	@echo 'make machine             build LAMMPS where machine is ...'
+	@echo 'make machine             build LAMMPS for machine'
+	@echo 'make mode=lib machine    build LAMMPS as static lib for machine'
+	@echo 'make mode=shlib machine  build LAMMPS as shared lib for machine'
+	@echo 'make mode=shexe machine  build LAMMPS as shared exe for machine'
+	@echo 'make makelist            create Makefile.list used by old makes'
+	@echo 'make -f Makefile.list machine     build LAMMPS for machine (old)'
 	@echo ''
-	@echo 'one of these from src/MAKE:'
+	@echo 'machine is one of these from src/MAKE:'
 	@echo ''
 	@files="`ls MAKE/Makefile.*`"; \
 	  for file in $$files; do head -1 $$file; done
 	@echo ''
-	@echo 'or one of these from src/MAKE/OPTIONS:'
+	@echo '... or one of these from src/MAKE/OPTIONS:'
 	@echo ''
 	@files="`ls MAKE/OPTIONS/Makefile.*`"; \
 	  for file in $$files; do head -1 $$file; done
 	@echo ''
-	@echo 'or one of these from src/MAKE/MACHINES:'
+	@echo '... or one of these from src/MAKE/MACHINES:'
 	@echo ''
 	@files="`ls MAKE/MACHINES/Makefile.*`"; \
 	  for file in $$files; do head -1 $$file; done
 	@echo ''
-	@echo 'or one of these from src/MAKE/MINE:'
+	@echo '... or one of these from src/MAKE/MINE:'
 	@echo ''
 	@files="`ls MAKE/MINE/Makefile.* 2>/dev/null`"; \
 	  for file in $$files; do head -1 $$file; done
 	@echo ''
 
-# Build LAMMPS
+# Build LAMMPS in one of 4 modes
+# exe =   exe with static compile in Obj_machine (default)
+# shexe = exe with shared compile in Obj_shared_machine
+# lib =   static lib in Obj_machine
+# shlib = shared lib in Obj_shared_machine
 
 .DEFAULT:
 	@if [ $@ = "serial" -a ! -f STUBS/libmpi_stubs.a ]; \
 	  then $(MAKE) mpi-stubs; fi
 	@test -f MAKE/Makefile.$@ -o -f MAKE/OPTIONS/Makefile.$@ -o \
 	  -f MAKE/MACHINES/Makefile.$@ -o -f MAKE/MINE/Makefile.$@
-	@if [ ! -d Obj_$@ ]; then mkdir Obj_$@; fi
+	@if [ ! -d $(objdir) ]; then mkdir $(objdir); fi
 	@$(SHELL) Make.sh style
 	@if [ -f MAKE/MACHINES/Makefile.$@ ]; \
-	  then cp MAKE/MACHINES/Makefile.$@ Obj_$@/Makefile; fi
+	  then cp MAKE/MACHINES/Makefile.$@ $(objdir)/Makefile; fi
 	@if [ -f MAKE/OPTIONS/Makefile.$@ ]; \
-	  then cp MAKE/OPTIONS/Makefile.$@ Obj_$@/Makefile; fi
+	  then cp MAKE/OPTIONS/Makefile.$@ $(objdir)/Makefile; fi
 	@if [ -f MAKE/Makefile.$@ ]; \
-	  then cp MAKE/Makefile.$@ Obj_$@/Makefile; fi
+	  then cp MAKE/Makefile.$@ $(objdir)/Makefile; fi
 	@if [ -f MAKE/MINE/Makefile.$@ ]; \
-	  then cp MAKE/MINE/Makefile.$@ Obj_$@/Makefile; fi
+	  then cp MAKE/MINE/Makefile.$@ $(objdir)/Makefile; fi
 	@if [ ! -e Makefile.package ]; \
 	  then cp Makefile.package.empty Makefile.package; fi
 	@if [ ! -e Makefile.package.settings ]; \
 	  then cp Makefile.package.settings.empty Makefile.package.settings; fi
-	@cp Makefile.package Makefile.package.settings Obj_$@
-	@cd Obj_$@; \
+	@cp Makefile.package Makefile.package.settings $(objdir)
+ifeq ($(mode),exe)
+	@cd $(objdir); \
 	$(MAKE) $(MFLAGS) "OBJ = $(OBJ)" "INC = $(INC)" "SHFLAGS =" \
 	  "EXE = ../$(EXE)" ../$(EXE)
+endif
+ifeq ($(mode),shexe)
+	@cd $(objdir); \
+	$(MAKE) $(MFLAGS) "OBJ = $(OBJ)" "INC = $(INC)" \
+	  "EXE = ../$(EXE)" ../$(EXE)
+endif
+ifeq ($(mode),lib)
+	@cd $(objdir); \
+	$(MAKE) $(MFLAGS) "OBJ = $(OBJLIB)" "INC = $(INC)" "SHFLAGS =" \
+	  "EXE = ../$(ARLIB)" lib
+	@rm -f $(ARLINK)
+	@ln -s $(ARLIB) $(ARLINK)
+endif
+ifeq ($(mode),shlib)
+	@cd $(objdir); \
+	$(MAKE) $(MFLAGS) "OBJ = $(OBJLIB)" "INC = $(INC)" \
+	  "EXE = ../$(SHLIB)" shlib
+	@rm -f $(SHLINK)
+	@ln -s $(SHLIB) $(SHLINK)
+endif
 
 # Remove machine-specific object files
 
@@ -124,19 +176,10 @@ clean:
 
 clean-all:
 	rm -rf Obj_*
-
 clean-%:
-	rm -rf Obj_$(@:clean-%=%)
+	rm -rf Obj_$(@:clean-%=%) Obj_shared_$(@:clean-%=%)
 
-# Create Makefile.lib, Makefile.shlib, and Makefile.list
-
-makelib:
-	@$(SHELL) Make.sh style
-	@$(SHELL) Make.sh Makefile.lib
-
-makeshlib:
-	@$(SHELL) Make.sh style
-	@$(SHELL) Make.sh Makefile.shlib
+# Create Makefile.list
 
 makelist:
 	@$(SHELL) Make.sh style
-- 
GitLab


From 730fabf993cc734a98d2a40fd147d6a8666f63dc Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 11 Mar 2015 15:16:53 +0000
Subject: [PATCH 328/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13220
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/Makefile.lib | 63 ------------------------------------------------
 1 file changed, 63 deletions(-)
 delete mode 100644 src/Makefile.lib

diff --git a/src/Makefile.lib b/src/Makefile.lib
deleted file mode 100644
index 09d66d2d22..0000000000
--- a/src/Makefile.lib
+++ /dev/null
@@ -1,63 +0,0 @@
-# LAMMPS static library multiple-machine Makefile -*- Makefile -*-
-
-SHELL = /bin/sh
-
-# Definitions
-
-ROOT =	lammps
-EXE =	lib$(ROOT)_$@.a
-
-SRC =	angle.cpp angle_charmm.cpp angle_cosine.cpp angle_cosine_delta.cpp angle_cosine_periodic.cpp angle_cosine_squared.cpp angle_harmonic.cpp angle_hybrid.cpp angle_table.cpp atom.cpp atom_map.cpp atom_vec.cpp atom_vec_angle.cpp atom_vec_atomic.cpp atom_vec_body.cpp atom_vec_bond.cpp atom_vec_charge.cpp atom_vec_ellipsoid.cpp atom_vec_full.cpp atom_vec_hybrid.cpp atom_vec_line.cpp atom_vec_molecular.cpp atom_vec_sphere.cpp atom_vec_template.cpp atom_vec_tri.cpp balance.cpp body.cpp bond.cpp bond_fene.cpp bond_fene_expand.cpp bond_harmonic.cpp bond_hybrid.cpp bond_morse.cpp bond_nonlinear.cpp bond_quartic.cpp bond_table.cpp change_box.cpp citeme.cpp comm.cpp comm_brick.cpp comm_tiled.cpp compute.cpp compute_angle_local.cpp compute_atom_molecule.cpp compute_bond_local.cpp compute_centro_atom.cpp compute_cluster_atom.cpp compute_cna_atom.cpp compute_com.cpp compute_com_molecule.cpp compute_contact_atom.cpp compute_coord_atom.cpp compute_dihedral_local.cpp compute_displace_atom.cpp compute_erotate_rigid.cpp compute_erotate_sphere.cpp compute_erotate_sphere_atom.cpp compute_group_group.cpp compute_gyration.cpp compute_gyration_molecule.cpp compute_heat_flux.cpp compute_improper_local.cpp compute_inertia_molecule.cpp compute_ke.cpp compute_ke_atom.cpp compute_ke_rigid.cpp compute_msd.cpp compute_msd_molecule.cpp compute_pair.cpp compute_pair_local.cpp compute_pe.cpp compute_pe_atom.cpp compute_pressure.cpp compute_property_atom.cpp compute_property_local.cpp compute_property_molecule.cpp compute_rdf.cpp compute_reduce.cpp compute_reduce_region.cpp compute_slice.cpp compute_stress_atom.cpp compute_temp.cpp compute_temp_com.cpp compute_temp_deform.cpp compute_temp_partial.cpp compute_temp_profile.cpp compute_temp_ramp.cpp compute_temp_region.cpp compute_temp_sphere.cpp compute_vacf.cpp create_atoms.cpp create_box.cpp delete_atoms.cpp delete_bonds.cpp dihedral.cpp dihedral_charmm.cpp dihedral_harmonic.cpp dihedral_helix.cpp dihedral_hybrid.cpp dihedral_multi_harmonic.cpp dihedral_opls.cpp displace_atoms.cpp domain.cpp dump.cpp dump_atom.cpp dump_cfg.cpp dump_custom.cpp dump_dcd.cpp dump_image.cpp dump_local.cpp dump_movie.cpp dump_xyz.cpp error.cpp finish.cpp fix.cpp fix_adapt.cpp fix_addforce.cpp fix_ave_atom.cpp fix_ave_correlate.cpp fix_ave_histo.cpp fix_ave_spatial.cpp fix_ave_time.cpp fix_aveforce.cpp fix_balance.cpp fix_box_relax.cpp fix_deform.cpp fix_drag.cpp fix_dt_reset.cpp fix_enforce2d.cpp fix_external.cpp fix_freeze.cpp fix_gravity.cpp fix_group.cpp fix_heat.cpp fix_indent.cpp fix_langevin.cpp fix_lineforce.cpp fix_minimize.cpp fix_momentum.cpp fix_move.cpp fix_nh.cpp fix_nh_sphere.cpp fix_nph.cpp fix_nph_sphere.cpp fix_npt.cpp fix_npt_sphere.cpp fix_nve.cpp fix_nve_limit.cpp fix_nve_noforce.cpp fix_nve_sphere.cpp fix_nvt.cpp fix_nvt_sllod.cpp fix_nvt_sphere.cpp fix_planeforce.cpp fix_pour.cpp fix_press_berendsen.cpp fix_print.cpp fix_property_atom.cpp fix_qeq_comb.cpp fix_read_restart.cpp fix_recenter.cpp fix_respa.cpp fix_restrain.cpp fix_rigid.cpp fix_rigid_nh.cpp fix_rigid_nh_small.cpp fix_rigid_nph.cpp fix_rigid_nph_small.cpp fix_rigid_npt.cpp fix_rigid_npt_small.cpp fix_rigid_nve.cpp fix_rigid_nve_small.cpp fix_rigid_nvt.cpp fix_rigid_nvt_small.cpp fix_rigid_small.cpp fix_setforce.cpp fix_shake.cpp fix_shear_history.cpp fix_spring.cpp fix_spring_rg.cpp fix_spring_self.cpp fix_store.cpp fix_store_force.cpp fix_store_state.cpp fix_temp_berendsen.cpp fix_temp_csvr.cpp fix_temp_rescale.cpp fix_tmd.cpp fix_vector.cpp fix_viscous.cpp fix_wall.cpp fix_wall_gran.cpp fix_wall_harmonic.cpp fix_wall_lj1043.cpp fix_wall_lj126.cpp fix_wall_lj93.cpp fix_wall_reflect.cpp fix_wall_region.cpp force.cpp group.cpp image.cpp improper.cpp improper_cvff.cpp improper_harmonic.cpp improper_hybrid.cpp improper_umbrella.cpp input.cpp integrate.cpp irregular.cpp kspace.cpp lammps.cpp lattice.cpp library.cpp  math_extra.cpp memory.cpp min.cpp min_cg.cpp min_fire.cpp min_hftn.cpp min_linesearch.cpp min_quickmin.cpp min_sd.cpp minimize.cpp modify.cpp molecule.cpp neigh_bond.cpp neigh_derive.cpp neigh_full.cpp neigh_gran.cpp neigh_half_bin.cpp neigh_half_multi.cpp neigh_half_nsq.cpp neigh_list.cpp neigh_request.cpp neigh_respa.cpp neigh_stencil.cpp neighbor.cpp output.cpp pair.cpp pair_adp.cpp pair_airebo.cpp pair_beck.cpp pair_bop.cpp pair_born.cpp pair_born_coul_wolf.cpp pair_buck.cpp pair_buck_coul_cut.cpp pair_comb.cpp pair_comb3.cpp pair_coul_cut.cpp pair_coul_debye.cpp pair_coul_dsf.cpp pair_coul_wolf.cpp pair_dipole_cut.cpp pair_dpd.cpp pair_dpd_tstat.cpp pair_eam.cpp pair_eam_alloy.cpp pair_eam_fs.cpp pair_eim.cpp pair_gauss.cpp pair_gran_hertz_history.cpp pair_gran_hooke.cpp pair_gran_hooke_history.cpp pair_hbond_dreiding_lj.cpp pair_hbond_dreiding_morse.cpp pair_hybrid.cpp pair_hybrid_overlay.cpp pair_lcbop.cpp pair_lj96_cut.cpp pair_lj_charmm_coul_charmm.cpp pair_lj_charmm_coul_charmm_implicit.cpp pair_lj_cubic.cpp pair_lj_cut.cpp pair_lj_cut_coul_cut.cpp pair_lj_cut_coul_debye.cpp pair_lj_cut_coul_dsf.cpp pair_lj_cut_tip4p_cut.cpp pair_lj_expand.cpp pair_lj_gromacs.cpp pair_lj_gromacs_coul_gromacs.cpp pair_lj_smooth.cpp pair_lj_smooth_linear.cpp pair_mie_cut.cpp pair_morse.cpp pair_nb3b_harmonic.cpp pair_rebo.cpp pair_soft.cpp pair_sw.cpp pair_table.cpp pair_tersoff.cpp pair_tersoff_mod.cpp pair_tersoff_zbl.cpp pair_tip4p_cut.cpp pair_yukawa.cpp pair_zbl.cpp procmap.cpp random_mars.cpp random_park.cpp rcb.cpp read_data.cpp read_dump.cpp read_restart.cpp reader.cpp reader_native.cpp reader_xyz.cpp region.cpp region_block.cpp region_cone.cpp region_cylinder.cpp region_intersect.cpp region_plane.cpp region_prism.cpp region_sphere.cpp region_union.cpp replicate.cpp rerun.cpp respa.cpp run.cpp set.cpp special.cpp thermo.cpp timer.cpp universe.cpp update.cpp variable.cpp velocity.cpp verlet.cpp write_data.cpp write_dump.cpp write_restart.cpp 
-
-INC =	accelerator_cuda.h accelerator_intel.h accelerator_kokkos.h accelerator_omp.h angle.h angle_charmm.h angle_cosine.h angle_cosine_delta.h angle_cosine_periodic.h angle_cosine_squared.h angle_harmonic.h angle_hybrid.h angle_table.h atom.h atom_map.h atom_masks.h atom_vec.h atom_vec_angle.h atom_vec_atomic.h atom_vec_body.h atom_vec_bond.h atom_vec_charge.h atom_vec_ellipsoid.h atom_vec_full.h atom_vec_hybrid.h atom_vec_line.h atom_vec_molecular.h atom_vec_sphere.h atom_vec_template.h atom_vec_tri.h balance.h body.h bond.h bond_fene.h bond_fene_expand.h bond_harmonic.h bond_hybrid.h bond_morse.h bond_nonlinear.h bond_quartic.h bond_table.h change_box.h citeme.h comm.h comm_brick.h comm_tiled.h compute.h compute_angle_local.h compute_atom_molecule.h compute_bond_local.h compute_centro_atom.h compute_cluster_atom.h compute_cna_atom.h compute_com.h compute_com_molecule.h compute_contact_atom.h compute_coord_atom.h compute_dihedral_local.h compute_displace_atom.h compute_erotate_rigid.h compute_erotate_sphere.h compute_erotate_sphere_atom.h compute_group_group.h compute_gyration.h compute_gyration_molecule.h compute_heat_flux.h compute_improper_local.h compute_inertia_molecule.h compute_ke.h compute_ke_atom.h compute_ke_rigid.h compute_msd.h compute_msd_molecule.h compute_pair.h compute_pair_local.h compute_pe.h compute_pe_atom.h compute_pressure.h compute_property_atom.h compute_property_local.h compute_property_molecule.h compute_rdf.h compute_reduce.h compute_reduce_region.h compute_slice.h compute_stress_atom.h compute_temp.h compute_temp_com.h compute_temp_deform.h compute_temp_partial.h compute_temp_profile.h compute_temp_ramp.h compute_temp_region.h compute_temp_sphere.h compute_vacf.h create_atoms.h create_box.h delete_atoms.h delete_bonds.h dihedral.h dihedral_charmm.h dihedral_harmonic.h dihedral_helix.h dihedral_hybrid.h dihedral_multi_harmonic.h dihedral_opls.h displace_atoms.h domain.h dump.h dump_atom.h dump_cfg.h dump_custom.h dump_dcd.h dump_image.h dump_local.h dump_movie.h dump_xyz.h error.h finish.h fix.h fix_adapt.h fix_addforce.h fix_ave_atom.h fix_ave_correlate.h fix_ave_histo.h fix_ave_spatial.h fix_ave_time.h fix_aveforce.h fix_balance.h fix_box_relax.h fix_deform.h fix_drag.h fix_dt_reset.h fix_enforce2d.h fix_external.h fix_freeze.h fix_gravity.h fix_group.h fix_heat.h fix_indent.h fix_langevin.h fix_lineforce.h fix_minimize.h fix_momentum.h fix_move.h fix_nh.h fix_nh_sphere.h fix_nph.h fix_nph_sphere.h fix_npt.h fix_npt_sphere.h fix_nve.h fix_nve_limit.h fix_nve_noforce.h fix_nve_sphere.h fix_nvt.h fix_nvt_sllod.h fix_nvt_sphere.h fix_planeforce.h fix_pour.h fix_press_berendsen.h fix_print.h fix_property_atom.h fix_qeq_comb.h fix_read_restart.h fix_recenter.h fix_respa.h fix_restrain.h fix_rigid.h fix_rigid_nh.h fix_rigid_nh_small.h fix_rigid_nph.h fix_rigid_nph_small.h fix_rigid_npt.h fix_rigid_npt_small.h fix_rigid_nve.h fix_rigid_nve_small.h fix_rigid_nvt.h fix_rigid_nvt_small.h fix_rigid_small.h fix_setforce.h fix_shake.h fix_shear_history.h fix_spring.h fix_spring_rg.h fix_spring_self.h fix_store.h fix_store_force.h fix_store_state.h fix_temp_berendsen.h fix_temp_csvr.h fix_temp_rescale.h fix_tmd.h fix_vector.h fix_viscous.h fix_wall.h fix_wall_gran.h fix_wall_harmonic.h fix_wall_lj1043.h fix_wall_lj126.h fix_wall_lj93.h fix_wall_reflect.h fix_wall_region.h force.h group.h image.h improper.h improper_cvff.h improper_harmonic.h improper_hybrid.h improper_umbrella.h input.h integrate.h irregular.h kspace.h lammps.h lattice.h library.h lmptype.h lmpwindows.h math_complex.h math_const.h math_extra.h math_special.h math_vector.h memory.h min.h min_cg.h min_fire.h min_hftn.h min_linesearch.h min_quickmin.h min_sd.h minimize.h modify.h molecule.h mpiio.h my_page.h my_pool_chunk.h neigh_bond.h neigh_derive.h neigh_full.h neigh_gran.h neigh_half_bin.h neigh_half_multi.h neigh_half_nsq.h neigh_list.h neigh_request.h neigh_respa.h neighbor.h output.h pack.h pair.h pair_adp.h pair_airebo.h pair_beck.h pair_bop.h pair_born.h pair_born_coul_wolf.h pair_buck.h pair_buck_coul_cut.h pair_comb.h pair_comb3.h pair_coul_cut.h pair_coul_debye.h pair_coul_dsf.h pair_coul_wolf.h pair_dipole_cut.h pair_dpd.h pair_dpd_tstat.h pair_eam.h pair_eam_alloy.h pair_eam_fs.h pair_eim.h pair_gauss.h pair_gran_hertz_history.h pair_gran_hooke.h pair_gran_hooke_history.h pair_hbond_dreiding_lj.h pair_hbond_dreiding_morse.h pair_hybrid.h pair_hybrid_overlay.h pair_lcbop.h pair_lj96_cut.h pair_lj_charmm_coul_charmm.h pair_lj_charmm_coul_charmm_implicit.h pair_lj_cubic.h pair_lj_cut.h pair_lj_cut_coul_cut.h pair_lj_cut_coul_debye.h pair_lj_cut_coul_dsf.h pair_lj_cut_tip4p_cut.h pair_lj_expand.h pair_lj_gromacs.h pair_lj_gromacs_coul_gromacs.h pair_lj_smooth.h pair_lj_smooth_linear.h pair_mie_cut.h pair_morse.h pair_nb3b_harmonic.h pair_rebo.h pair_soft.h pair_sw.h pair_table.h pair_tersoff.h pair_tersoff_mod.h pair_tersoff_zbl.h pair_tip4p_cut.h pair_yukawa.h pair_zbl.h pointers.h procmap.h random_mars.h random_park.h rcb.h read_data.h read_dump.h read_restart.h reader.h reader_native.h reader_xyz.h region.h region_block.h region_cone.h region_cylinder.h region_intersect.h region_plane.h region_prism.h region_sphere.h region_union.h replicate.h rerun.h respa.h run.h set.h special.h style_angle.h style_atom.h style_body.h style_bond.h style_command.h style_compute.h style_dihedral.h style_dump.h style_fix.h style_improper.h style_integrate.h style_kspace.h style_minimize.h style_pair.h style_reader.h style_region.h suffix.h thermo.h timer.h universe.h update.h variable.h velocity.h verlet.h version.h write_data.h write_dump.h write_restart.h 
-
-OBJ =	$(SRC:.cpp=.o)
-
-# Targets
-
-help:
-	@echo 'Type "make -f Makefile.lib target" where target is one of:'
-	@echo ''
-	@files="`ls MAKE/Makefile.*`"; \
-	  for file in $$files; do head -1 $$file; done
-	@echo ''
-	@echo 'or one of these from src/MAKE/OPTIONS:'
-	@echo ''
-	@files="`ls MAKE/OPTIONS/Makefile.*`"; \
-	  for file in $$files; do head -1 $$file; done
-	@echo ''
-	@echo 'or one of these from src/MAKE/MACHINES:'
-	@echo ''
-	@files="`ls MAKE/MACHINES/Makefile.*`"; \
-	  for file in $$files; do head -1 $$file; done
-	@echo ''
-	@echo 'or one of these from src/MAKE/MINE:'
-	@echo ''
-	@files="`ls MAKE/MINE/Makefile.* 2>/dev/null`"; \
-	  for file in $$files; do head -1 $$file; done
-	@echo ''
-
-.DEFAULT:
-	@if [ $@ = "serial" -a ! -f STUBS/libmpi_stubs.a ]; \
-	  then $(MAKE) stubs; fi
-	@test -f MAKE/Makefile.$@ -o -f MAKE/OPTIONS/Makefile.$@ -o \
-	  -f MAKE/MACHINES/Makefile.$@ -o -f MAKE/MINE/Makefile.$@
-	@if [ ! -d Obj_$@ ]; then mkdir Obj_$@; fi
-	@$(SHELL) Make.sh style
-	@if [ -f MAKE/MACHINES/Makefile.$@ ]; \
-	  then cp MAKE/MACHINES/Makefile.$@ Obj_$@/Makefile; fi
-	@if [ -f MAKE/OPTIONS/Makefile.$@ ]; \
-	  then cp MAKE/OPTIONS/Makefile.$@ Obj_$@/Makefile; fi
-	@if [ -f MAKE/Makefile.$@ ]; \
-	  then cp MAKE/Makefile.$@ Obj_$@/Makefile; fi
-	@if [ -f MAKE/MINE/Makefile.$@ ]; \
-	  then cp MAKE/MINE/Makefile.$@ Obj_$@/Makefile; fi
-	@if [ ! -e Makefile.package ]; \
-	  then cp Makefile.package.empty Makefile.package; fi
-	@if [ ! -e Makefile.package.settings ]; \
-	  then cp Makefile.package.settings.empty Makefile.package.settings; fi
-	@cp Makefile.package Makefile.package.settings Obj_$@
-	@cd Obj_$@; \
-	$(MAKE) $(MFLAGS) "OBJ = $(OBJ)" "INC = $(INC)" "SHFLAGS =" \
-          "EXE = ../$(EXE)" lib
-	@if [ -d Obj_$@ ]; then cd Obj_$@; rm -f $(SRC) $(INC) Makefile*; fi
-- 
GitLab


From 3a535848559490bee9e25f3dbe19664858981445 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 11 Mar 2015 15:16:57 +0000
Subject: [PATCH 329/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13221
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/Makefile.shlib | 80 ----------------------------------------------
 1 file changed, 80 deletions(-)
 delete mode 100644 src/Makefile.shlib

diff --git a/src/Makefile.shlib b/src/Makefile.shlib
deleted file mode 100644
index 5c4ba9659a..0000000000
--- a/src/Makefile.shlib
+++ /dev/null
@@ -1,80 +0,0 @@
-# LAMMPS shared library multiple-machine -*- Makefile -*-
-
-SHELL = /bin/sh
-
-# Definitions
-
-ROOT =	lammps
-EXE =	lib$(ROOT)_$@.so
-
-SRC =	angle.cpp angle_charmm.cpp angle_cosine.cpp angle_cosine_delta.cpp angle_cosine_periodic.cpp angle_cosine_squared.cpp angle_harmonic.cpp angle_hybrid.cpp angle_table.cpp atom.cpp atom_map.cpp atom_vec.cpp atom_vec_angle.cpp atom_vec_atomic.cpp atom_vec_body.cpp atom_vec_bond.cpp atom_vec_charge.cpp atom_vec_ellipsoid.cpp atom_vec_full.cpp atom_vec_hybrid.cpp atom_vec_line.cpp atom_vec_molecular.cpp atom_vec_sphere.cpp atom_vec_template.cpp atom_vec_tri.cpp balance.cpp body.cpp bond.cpp bond_fene.cpp bond_fene_expand.cpp bond_harmonic.cpp bond_hybrid.cpp bond_morse.cpp bond_nonlinear.cpp bond_quartic.cpp bond_table.cpp change_box.cpp citeme.cpp comm.cpp comm_brick.cpp comm_tiled.cpp compute.cpp compute_angle_local.cpp compute_atom_molecule.cpp compute_bond_local.cpp compute_centro_atom.cpp compute_cluster_atom.cpp compute_cna_atom.cpp compute_com.cpp compute_com_molecule.cpp compute_contact_atom.cpp compute_coord_atom.cpp compute_dihedral_local.cpp compute_displace_atom.cpp compute_erotate_rigid.cpp compute_erotate_sphere.cpp compute_erotate_sphere_atom.cpp compute_group_group.cpp compute_gyration.cpp compute_gyration_molecule.cpp compute_heat_flux.cpp compute_improper_local.cpp compute_inertia_molecule.cpp compute_ke.cpp compute_ke_atom.cpp compute_ke_rigid.cpp compute_msd.cpp compute_msd_molecule.cpp compute_pair.cpp compute_pair_local.cpp compute_pe.cpp compute_pe_atom.cpp compute_pressure.cpp compute_property_atom.cpp compute_property_local.cpp compute_property_molecule.cpp compute_rdf.cpp compute_reduce.cpp compute_reduce_region.cpp compute_slice.cpp compute_stress_atom.cpp compute_temp.cpp compute_temp_com.cpp compute_temp_deform.cpp compute_temp_partial.cpp compute_temp_profile.cpp compute_temp_ramp.cpp compute_temp_region.cpp compute_temp_sphere.cpp compute_vacf.cpp create_atoms.cpp create_box.cpp delete_atoms.cpp delete_bonds.cpp dihedral.cpp dihedral_charmm.cpp dihedral_harmonic.cpp dihedral_helix.cpp dihedral_hybrid.cpp dihedral_multi_harmonic.cpp dihedral_opls.cpp displace_atoms.cpp domain.cpp dump.cpp dump_atom.cpp dump_cfg.cpp dump_custom.cpp dump_dcd.cpp dump_image.cpp dump_local.cpp dump_movie.cpp dump_xyz.cpp error.cpp finish.cpp fix.cpp fix_adapt.cpp fix_addforce.cpp fix_ave_atom.cpp fix_ave_correlate.cpp fix_ave_histo.cpp fix_ave_spatial.cpp fix_ave_time.cpp fix_aveforce.cpp fix_balance.cpp fix_box_relax.cpp fix_deform.cpp fix_drag.cpp fix_dt_reset.cpp fix_enforce2d.cpp fix_external.cpp fix_freeze.cpp fix_gravity.cpp fix_group.cpp fix_heat.cpp fix_indent.cpp fix_langevin.cpp fix_lineforce.cpp fix_minimize.cpp fix_momentum.cpp fix_move.cpp fix_nh.cpp fix_nh_sphere.cpp fix_nph.cpp fix_nph_sphere.cpp fix_npt.cpp fix_npt_sphere.cpp fix_nve.cpp fix_nve_limit.cpp fix_nve_noforce.cpp fix_nve_sphere.cpp fix_nvt.cpp fix_nvt_sllod.cpp fix_nvt_sphere.cpp fix_planeforce.cpp fix_pour.cpp fix_press_berendsen.cpp fix_print.cpp fix_property_atom.cpp fix_qeq_comb.cpp fix_read_restart.cpp fix_recenter.cpp fix_respa.cpp fix_restrain.cpp fix_rigid.cpp fix_rigid_nh.cpp fix_rigid_nh_small.cpp fix_rigid_nph.cpp fix_rigid_nph_small.cpp fix_rigid_npt.cpp fix_rigid_npt_small.cpp fix_rigid_nve.cpp fix_rigid_nve_small.cpp fix_rigid_nvt.cpp fix_rigid_nvt_small.cpp fix_rigid_small.cpp fix_setforce.cpp fix_shake.cpp fix_shear_history.cpp fix_spring.cpp fix_spring_rg.cpp fix_spring_self.cpp fix_store.cpp fix_store_force.cpp fix_store_state.cpp fix_temp_berendsen.cpp fix_temp_csvr.cpp fix_temp_rescale.cpp fix_tmd.cpp fix_vector.cpp fix_viscous.cpp fix_wall.cpp fix_wall_gran.cpp fix_wall_harmonic.cpp fix_wall_lj1043.cpp fix_wall_lj126.cpp fix_wall_lj93.cpp fix_wall_reflect.cpp fix_wall_region.cpp force.cpp group.cpp image.cpp improper.cpp improper_cvff.cpp improper_harmonic.cpp improper_hybrid.cpp improper_umbrella.cpp input.cpp integrate.cpp irregular.cpp kspace.cpp lammps.cpp lattice.cpp library.cpp  math_extra.cpp memory.cpp min.cpp min_cg.cpp min_fire.cpp min_hftn.cpp min_linesearch.cpp min_quickmin.cpp min_sd.cpp minimize.cpp modify.cpp molecule.cpp neigh_bond.cpp neigh_derive.cpp neigh_full.cpp neigh_gran.cpp neigh_half_bin.cpp neigh_half_multi.cpp neigh_half_nsq.cpp neigh_list.cpp neigh_request.cpp neigh_respa.cpp neigh_stencil.cpp neighbor.cpp output.cpp pair.cpp pair_adp.cpp pair_airebo.cpp pair_beck.cpp pair_bop.cpp pair_born.cpp pair_born_coul_wolf.cpp pair_buck.cpp pair_buck_coul_cut.cpp pair_comb.cpp pair_comb3.cpp pair_coul_cut.cpp pair_coul_debye.cpp pair_coul_dsf.cpp pair_coul_wolf.cpp pair_dipole_cut.cpp pair_dpd.cpp pair_dpd_tstat.cpp pair_eam.cpp pair_eam_alloy.cpp pair_eam_fs.cpp pair_eim.cpp pair_gauss.cpp pair_gran_hertz_history.cpp pair_gran_hooke.cpp pair_gran_hooke_history.cpp pair_hbond_dreiding_lj.cpp pair_hbond_dreiding_morse.cpp pair_hybrid.cpp pair_hybrid_overlay.cpp pair_lcbop.cpp pair_lj96_cut.cpp pair_lj_charmm_coul_charmm.cpp pair_lj_charmm_coul_charmm_implicit.cpp pair_lj_cubic.cpp pair_lj_cut.cpp pair_lj_cut_coul_cut.cpp pair_lj_cut_coul_debye.cpp pair_lj_cut_coul_dsf.cpp pair_lj_cut_tip4p_cut.cpp pair_lj_expand.cpp pair_lj_gromacs.cpp pair_lj_gromacs_coul_gromacs.cpp pair_lj_smooth.cpp pair_lj_smooth_linear.cpp pair_mie_cut.cpp pair_morse.cpp pair_nb3b_harmonic.cpp pair_rebo.cpp pair_soft.cpp pair_sw.cpp pair_table.cpp pair_tersoff.cpp pair_tersoff_mod.cpp pair_tersoff_zbl.cpp pair_tip4p_cut.cpp pair_yukawa.cpp pair_zbl.cpp procmap.cpp random_mars.cpp random_park.cpp rcb.cpp read_data.cpp read_dump.cpp read_restart.cpp reader.cpp reader_native.cpp reader_xyz.cpp region.cpp region_block.cpp region_cone.cpp region_cylinder.cpp region_intersect.cpp region_plane.cpp region_prism.cpp region_sphere.cpp region_union.cpp replicate.cpp rerun.cpp respa.cpp run.cpp set.cpp special.cpp thermo.cpp timer.cpp universe.cpp update.cpp variable.cpp velocity.cpp verlet.cpp write_data.cpp write_dump.cpp write_restart.cpp 
-
-INC =	accelerator_cuda.h accelerator_intel.h accelerator_kokkos.h accelerator_omp.h angle.h angle_charmm.h angle_cosine.h angle_cosine_delta.h angle_cosine_periodic.h angle_cosine_squared.h angle_harmonic.h angle_hybrid.h angle_table.h atom.h atom_map.h atom_masks.h atom_vec.h atom_vec_angle.h atom_vec_atomic.h atom_vec_body.h atom_vec_bond.h atom_vec_charge.h atom_vec_ellipsoid.h atom_vec_full.h atom_vec_hybrid.h atom_vec_line.h atom_vec_molecular.h atom_vec_sphere.h atom_vec_template.h atom_vec_tri.h balance.h body.h bond.h bond_fene.h bond_fene_expand.h bond_harmonic.h bond_hybrid.h bond_morse.h bond_nonlinear.h bond_quartic.h bond_table.h change_box.h citeme.h comm.h comm_brick.h comm_tiled.h compute.h compute_angle_local.h compute_atom_molecule.h compute_bond_local.h compute_centro_atom.h compute_cluster_atom.h compute_cna_atom.h compute_com.h compute_com_molecule.h compute_contact_atom.h compute_coord_atom.h compute_dihedral_local.h compute_displace_atom.h compute_erotate_rigid.h compute_erotate_sphere.h compute_erotate_sphere_atom.h compute_group_group.h compute_gyration.h compute_gyration_molecule.h compute_heat_flux.h compute_improper_local.h compute_inertia_molecule.h compute_ke.h compute_ke_atom.h compute_ke_rigid.h compute_msd.h compute_msd_molecule.h compute_pair.h compute_pair_local.h compute_pe.h compute_pe_atom.h compute_pressure.h compute_property_atom.h compute_property_local.h compute_property_molecule.h compute_rdf.h compute_reduce.h compute_reduce_region.h compute_slice.h compute_stress_atom.h compute_temp.h compute_temp_com.h compute_temp_deform.h compute_temp_partial.h compute_temp_profile.h compute_temp_ramp.h compute_temp_region.h compute_temp_sphere.h compute_vacf.h create_atoms.h create_box.h delete_atoms.h delete_bonds.h dihedral.h dihedral_charmm.h dihedral_harmonic.h dihedral_helix.h dihedral_hybrid.h dihedral_multi_harmonic.h dihedral_opls.h displace_atoms.h domain.h dump.h dump_atom.h dump_cfg.h dump_custom.h dump_dcd.h dump_image.h dump_local.h dump_movie.h dump_xyz.h error.h finish.h fix.h fix_adapt.h fix_addforce.h fix_ave_atom.h fix_ave_correlate.h fix_ave_histo.h fix_ave_spatial.h fix_ave_time.h fix_aveforce.h fix_balance.h fix_box_relax.h fix_deform.h fix_drag.h fix_dt_reset.h fix_enforce2d.h fix_external.h fix_freeze.h fix_gravity.h fix_group.h fix_heat.h fix_indent.h fix_langevin.h fix_lineforce.h fix_minimize.h fix_momentum.h fix_move.h fix_nh.h fix_nh_sphere.h fix_nph.h fix_nph_sphere.h fix_npt.h fix_npt_sphere.h fix_nve.h fix_nve_limit.h fix_nve_noforce.h fix_nve_sphere.h fix_nvt.h fix_nvt_sllod.h fix_nvt_sphere.h fix_planeforce.h fix_pour.h fix_press_berendsen.h fix_print.h fix_property_atom.h fix_qeq_comb.h fix_read_restart.h fix_recenter.h fix_respa.h fix_restrain.h fix_rigid.h fix_rigid_nh.h fix_rigid_nh_small.h fix_rigid_nph.h fix_rigid_nph_small.h fix_rigid_npt.h fix_rigid_npt_small.h fix_rigid_nve.h fix_rigid_nve_small.h fix_rigid_nvt.h fix_rigid_nvt_small.h fix_rigid_small.h fix_setforce.h fix_shake.h fix_shear_history.h fix_spring.h fix_spring_rg.h fix_spring_self.h fix_store.h fix_store_force.h fix_store_state.h fix_temp_berendsen.h fix_temp_csvr.h fix_temp_rescale.h fix_tmd.h fix_vector.h fix_viscous.h fix_wall.h fix_wall_gran.h fix_wall_harmonic.h fix_wall_lj1043.h fix_wall_lj126.h fix_wall_lj93.h fix_wall_reflect.h fix_wall_region.h force.h group.h image.h improper.h improper_cvff.h improper_harmonic.h improper_hybrid.h improper_umbrella.h input.h integrate.h irregular.h kspace.h lammps.h lattice.h library.h lmptype.h lmpwindows.h math_complex.h math_const.h math_extra.h math_special.h math_vector.h memory.h min.h min_cg.h min_fire.h min_hftn.h min_linesearch.h min_quickmin.h min_sd.h minimize.h modify.h molecule.h mpiio.h my_page.h my_pool_chunk.h neigh_bond.h neigh_derive.h neigh_full.h neigh_gran.h neigh_half_bin.h neigh_half_multi.h neigh_half_nsq.h neigh_list.h neigh_request.h neigh_respa.h neighbor.h output.h pack.h pair.h pair_adp.h pair_airebo.h pair_beck.h pair_bop.h pair_born.h pair_born_coul_wolf.h pair_buck.h pair_buck_coul_cut.h pair_comb.h pair_comb3.h pair_coul_cut.h pair_coul_debye.h pair_coul_dsf.h pair_coul_wolf.h pair_dipole_cut.h pair_dpd.h pair_dpd_tstat.h pair_eam.h pair_eam_alloy.h pair_eam_fs.h pair_eim.h pair_gauss.h pair_gran_hertz_history.h pair_gran_hooke.h pair_gran_hooke_history.h pair_hbond_dreiding_lj.h pair_hbond_dreiding_morse.h pair_hybrid.h pair_hybrid_overlay.h pair_lcbop.h pair_lj96_cut.h pair_lj_charmm_coul_charmm.h pair_lj_charmm_coul_charmm_implicit.h pair_lj_cubic.h pair_lj_cut.h pair_lj_cut_coul_cut.h pair_lj_cut_coul_debye.h pair_lj_cut_coul_dsf.h pair_lj_cut_tip4p_cut.h pair_lj_expand.h pair_lj_gromacs.h pair_lj_gromacs_coul_gromacs.h pair_lj_smooth.h pair_lj_smooth_linear.h pair_mie_cut.h pair_morse.h pair_nb3b_harmonic.h pair_rebo.h pair_soft.h pair_sw.h pair_table.h pair_tersoff.h pair_tersoff_mod.h pair_tersoff_zbl.h pair_tip4p_cut.h pair_yukawa.h pair_zbl.h pointers.h procmap.h random_mars.h random_park.h rcb.h read_data.h read_dump.h read_restart.h reader.h reader_native.h reader_xyz.h region.h region_block.h region_cone.h region_cylinder.h region_intersect.h region_plane.h region_prism.h region_sphere.h region_union.h replicate.h rerun.h respa.h run.h set.h special.h style_angle.h style_atom.h style_body.h style_bond.h style_command.h style_compute.h style_dihedral.h style_dump.h style_fix.h style_improper.h style_integrate.h style_kspace.h style_minimize.h style_pair.h style_reader.h style_region.h suffix.h thermo.h timer.h universe.h update.h variable.h velocity.h verlet.h version.h write_data.h write_dump.h write_restart.h 
-
-OBJ =	$(SRC:.cpp=.o)
-
-# Targets
-
-help:
-	@echo 'Type "make -f Makefile.shlib target" where target is one of:'
-	@echo ''
-	@files="`ls MAKE/Makefile.*`"; \
-	  for file in $$files; do head -1 $$file; done
-	@echo ''
-	@echo 'or one of these from src/MAKE/OPTIONS:'
-	@echo ''
-	@files="`ls MAKE/OPTIONS/Makefile.*`"; \
-	  for file in $$files; do head -1 $$file; done
-	@echo ''
-	@echo 'or one of these from src/MAKE/MACHINES:'
-	@echo ''
-	@files="`ls MAKE/MACHINES/Makefile.*`"; \
-	  for file in $$files; do head -1 $$file; done
-	@echo ''
-	@echo 'or one of these from src/MAKE/MINE:'
-	@echo ''
-	@files="`ls MAKE/MINE/Makefile.* 2>/dev/null`"; \
-	  for file in $$files; do head -1 $$file; done
-	@echo ''
-
-
-.DEFAULT:
-	@if [ $@ = "serial" -a ! -f STUBS/libmpi_stubs.a ]; \
-	  then $(MAKE) stubs; fi
-	@test -f MAKE/Makefile.$@ -o -f MAKE/OPTIONS/Makefile.$@ -o \
-	  -f MAKE/MACHINES/Makefile.$@ -o -f MAKE/MINE/Makefile.$@
-	@if [ ! -d Obj_shlib_$@ ]; then mkdir Obj_shlib_$@; fi
-	@$(SHELL) Make.sh style
-	@if [ -f MAKE/MACHINES/Makefile.$@ ]; \
-	  then cp MAKE/MACHINES/Makefile.$@ Obj_shlib_$@/Makefile; fi
-	@if [ -f MAKE/OPTIONS/Makefile.$@ ]; \
-	  then cp MAKE/OPTIONS/Makefile.$@ Obj_shlib_$@/Makefile; fi
-	@if [ -f MAKE/Makefile.$@ ]; \
-	  then cp MAKE/Makefile.$@ Obj_shlib_$@/Makefile; fi
-	@if [ -f MAKE/MINE/Makefile.$@ ]; \
-	  then cp MAKE/MINE/Makefile.$@ Obj_shlib_$@/Makefile; fi
-	@if [ ! -e Makefile.package ]; \
-	  then cp Makefile.package.empty Makefile.package; fi
-	@if [ ! -e Makefile.package.settings ]; \
-	  then cp Makefile.package.settings.empty Makefile.package.settings; fi
-	@cp Makefile.package Makefile.package.settings Obj_shlib_$@
-	@cd Obj_shlib_$@; \
-	$(MAKE) $(MFLAGS) "OBJ = $(OBJ)" \
-          "INC = $(INC)" "EXE = ../$(EXE)" shlib
-	@rm -f liblammps.so
-	@ln -s $(EXE) liblammps.so
-	@if [ -d Obj_shlib_$@ ]; then cd Obj_shlib_$@; \
-          rm -f $(SRC) $(INC) Makefile*; fi
-
-# Remove machine-specific object files
-
-clean:
-	@echo 'make clean-all           delete all object files'
-	@echo 'make clean-machine       delete object files for one machine'
-
-clean-all:
-	rm -rf Obj_shlib_*
-
-clean-%:
-	rm -rf Obj_shlib_$(@:clean-%=%)
-
-- 
GitLab


From 53906b5f968531f135db166f2739ed143273a4c7 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 11 Mar 2015 15:27:19 +0000
Subject: [PATCH 330/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13222
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_python.html |  3 +--
 doc/Section_python.txt  |  3 +--
 doc/Section_start.html  | 48 ++++++++++++++++++-----------------------
 doc/Section_start.txt   | 48 ++++++++++++++++++-----------------------
 doc/variable.html       |  2 +-
 doc/variable.txt        |  2 +-
 6 files changed, 46 insertions(+), 60 deletions(-)

diff --git a/doc/Section_python.html b/doc/Section_python.html
index 82addb5052..efacb615c5 100644
--- a/doc/Section_python.html
+++ b/doc/Section_python.html
@@ -86,8 +86,7 @@ this is a library file that ends in ".so", not ".a".
 </P>
 <P>From the src directory, type
 </P>
-<PRE>make makeshlib
-make -f Makefile.shlib foo 
+<PRE>make foo mode=shlib 
 </PRE>
 <P>where foo is the machine target name, such as linux or g++ or serial.
 This should create the file liblammps_foo.so in the src directory, as
diff --git a/doc/Section_python.txt b/doc/Section_python.txt
index 7be127ef9f..edf4e0e128 100644
--- a/doc/Section_python.txt
+++ b/doc/Section_python.txt
@@ -82,8 +82,7 @@ this is a library file that ends in ".so", not ".a".
 
 From the src directory, type
 
-make makeshlib
-make -f Makefile.shlib foo :pre
+make foo mode=shlib :pre
 
 where foo is the machine target name, such as linux or g++ or serial.
 This should create the file liblammps_foo.so in the src directory, as
diff --git a/doc/Section_start.html b/doc/Section_start.html
index 98e33fc5f7..a9b63ac6e4 100644
--- a/doc/Section_start.html
+++ b/doc/Section_start.html
@@ -1048,50 +1048,44 @@ more info on wrapping and running LAMMPS from Python.
 </H5>
 <P>To build LAMMPS as a static library (*.a file on Linux), type
 </P>
-<PRE>make makelib
-make -f Makefile.lib foo 
+<PRE>make foo mode=lib 
 </PRE>
 <P>where foo is the machine name.  This kind of library is typically used
 to statically link a driver application to LAMMPS, so that you can
-insure all dependencies are satisfied at compile time.  Note that
-inclusion or exclusion of any desired optional packages should be done
-before typing "make makelib".  The first "make" command will create a
-current Makefile.lib with all the file names in your src dir.  The
-second "make" command will use it to build LAMMPS as a static library,
-using the ARCHIVE and ARFLAGS settings in src/MAKE/Makefile.foo.  The
-build will create the file liblammps_foo.a which another application can
-link to.
+insure all dependencies are satisfied at compile time.  This will use
+the ARCHIVE and ARFLAGS settings in src/MAKE/Makefile.foo.  The build
+will create the file liblammps_foo.a which another application can
+link to.  It will also create a soft link liblammps.a, which will
+point to the most recently built static library.
 </P>
 <H5><B>Shared library:</B> 
 </H5>
 <P>To build LAMMPS as a shared library (*.so file on Linux), which can be
 dynamically loaded, e.g. from Python, type
 </P>
-<PRE>make makeshlib
-make -f Makefile.shlib foo 
+<PRE>make foo mode=shlib 
 </PRE>
 <P>where foo is the machine name.  This kind of library is required when
 wrapping LAMMPS with Python; see <A HREF = "Section_python.html">Section_python</A>
-for details.  Again, note that inclusion or exclusion of any desired
-optional packages should be done before typing "make makelib".  The
-first "make" command will create a current Makefile.shlib with all the
-file names in your src dir.  The second "make" command will use it to
-build LAMMPS as a shared library, using the SHFLAGS and SHLIBFLAGS
-settings in src/MAKE/Makefile.foo.  The build will create the file
-liblammps_foo.so which another application can link to dyamically.  It
-will also create a soft link liblammps.so, which the Python wrapper uses
-by default.
+for details.  This will use the SHFLAGS and SHLIBFLAGS settings in
+src/MAKE/Makefile.foo and perform the build in the directory
+Obj_shared_foo.  This is so that each file can be compiled with the
+-fPIC flag which is required for inclusion in a shared library.  The
+build will create the file liblammps_foo.so which another application
+can link to dyamically.  It will also create a soft link liblammps.so,
+which will point to the most recently built shared library.  This is
+the file the Python wrapper loads by default.
 </P>
 <P>Note that for a shared library to be usable by a calling program, all
 the auxiliary libraries it depends on must also exist as shared
 libraries.  This will be the case for libraries included with LAMMPS,
 such as the dummy MPI library in src/STUBS or any package libraries in
-lib/packges, since they are always built as shared libraries with the
--fPIC switch.  However, if a library like MPI or FFTW does not exist
-as a shared library, the second make command will generate an error.
-This means you will need to install a shared library version of the
-package.  The build instructions for the library should tell you how
-to do this.
+lib/packages, since they are always built as shared libraries using
+the -fPIC switch.  However, if a library like MPI or FFTW does not
+exist as a shared library, the shared library build will generate an
+error.  This means you will need to install a shared library version
+of the auxiliary library.  The build instructions for the library
+should tell you how to do this.
 </P>
 <P>As an example, here is how to build and install the <A HREF = "http://www-unix.mcs.anl.gov/mpi">MPICH
 library</A>, a popular open-source version of MPI, distributed by
diff --git a/doc/Section_start.txt b/doc/Section_start.txt
index 544004e8de..a33f41b9ae 100644
--- a/doc/Section_start.txt
+++ b/doc/Section_start.txt
@@ -1040,50 +1040,44 @@ more info on wrapping and running LAMMPS from Python.
 
 To build LAMMPS as a static library (*.a file on Linux), type
 
-make makelib
-make -f Makefile.lib foo :pre
+make foo mode=lib :pre
 
 where foo is the machine name.  This kind of library is typically used
 to statically link a driver application to LAMMPS, so that you can
-insure all dependencies are satisfied at compile time.  Note that
-inclusion or exclusion of any desired optional packages should be done
-before typing "make makelib".  The first "make" command will create a
-current Makefile.lib with all the file names in your src dir.  The
-second "make" command will use it to build LAMMPS as a static library,
-using the ARCHIVE and ARFLAGS settings in src/MAKE/Makefile.foo.  The
-build will create the file liblammps_foo.a which another application can
-link to.
+insure all dependencies are satisfied at compile time.  This will use
+the ARCHIVE and ARFLAGS settings in src/MAKE/Makefile.foo.  The build
+will create the file liblammps_foo.a which another application can
+link to.  It will also create a soft link liblammps.a, which will
+point to the most recently built static library.
 
 [Shared library:] :h5
 
 To build LAMMPS as a shared library (*.so file on Linux), which can be
 dynamically loaded, e.g. from Python, type
 
-make makeshlib
-make -f Makefile.shlib foo :pre
+make foo mode=shlib :pre
 
 where foo is the machine name.  This kind of library is required when
 wrapping LAMMPS with Python; see "Section_python"_Section_python.html
-for details.  Again, note that inclusion or exclusion of any desired
-optional packages should be done before typing "make makelib".  The
-first "make" command will create a current Makefile.shlib with all the
-file names in your src dir.  The second "make" command will use it to
-build LAMMPS as a shared library, using the SHFLAGS and SHLIBFLAGS
-settings in src/MAKE/Makefile.foo.  The build will create the file
-liblammps_foo.so which another application can link to dyamically.  It
-will also create a soft link liblammps.so, which the Python wrapper uses
-by default.
+for details.  This will use the SHFLAGS and SHLIBFLAGS settings in
+src/MAKE/Makefile.foo and perform the build in the directory
+Obj_shared_foo.  This is so that each file can be compiled with the
+-fPIC flag which is required for inclusion in a shared library.  The
+build will create the file liblammps_foo.so which another application
+can link to dyamically.  It will also create a soft link liblammps.so,
+which will point to the most recently built shared library.  This is
+the file the Python wrapper loads by default.
 
 Note that for a shared library to be usable by a calling program, all
 the auxiliary libraries it depends on must also exist as shared
 libraries.  This will be the case for libraries included with LAMMPS,
 such as the dummy MPI library in src/STUBS or any package libraries in
-lib/packges, since they are always built as shared libraries with the
--fPIC switch.  However, if a library like MPI or FFTW does not exist
-as a shared library, the second make command will generate an error.
-This means you will need to install a shared library version of the
-package.  The build instructions for the library should tell you how
-to do this.
+lib/packages, since they are always built as shared libraries using
+the -fPIC switch.  However, if a library like MPI or FFTW does not
+exist as a shared library, the shared library build will generate an
+error.  This means you will need to install a shared library version
+of the auxiliary library.  The build instructions for the library
+should tell you how to do this.
 
 As an example, here is how to build and install the "MPICH
 library"_mpich, a popular open-source version of MPI, distributed by
diff --git a/doc/variable.html b/doc/variable.html
index 0efada5337..867744dc42 100644
--- a/doc/variable.html
+++ b/doc/variable.html
@@ -147,7 +147,7 @@ since it evaluates another variable when it is invoked.
 <P>IMPORTANT NOTE: When a variable command is encountered in the input
 script and the variable name has already been specified, the command
 is ignored.  This means variables can NOT be re-defined in an input
-script (with 2 exceptions, read further).  This is to allow an input
+script (with two exceptions, read further).  This is to allow an input
 script to be processed multiple times without resetting the variables;
 see the <A HREF = "jump.html">jump</A> or <A HREF = "include.html">include</A> commands.  It also
 means that using the <A HREF = "Section_start.html#start_7">command-line switch</A>
diff --git a/doc/variable.txt b/doc/variable.txt
index 30d9da6525..1655b4269e 100644
--- a/doc/variable.txt
+++ b/doc/variable.txt
@@ -141,7 +141,7 @@ since it evaluates another variable when it is invoked.
 IMPORTANT NOTE: When a variable command is encountered in the input
 script and the variable name has already been specified, the command
 is ignored.  This means variables can NOT be re-defined in an input
-script (with 2 exceptions, read further).  This is to allow an input
+script (with two exceptions, read further).  This is to allow an input
 script to be processed multiple times without resetting the variables;
 see the "jump"_jump.html or "include"_include.html commands.  It also
 means that using the "command-line switch"_Section_start.html#start_7
-- 
GitLab


From 3f5a8f0fb196748b4d1643cfdb5f67457fa33cfb Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 11 Mar 2015 15:32:57 +0000
Subject: [PATCH 331/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13223
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index dec2caeebe..b499f42acf 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "6 Mar 2015"
+#define LAMMPS_VERSION "11 Mar 2015"
-- 
GitLab


From 29cf7eb6075d32e1448ef8ce18810f2bc9931003 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 11 Mar 2015 15:33:00 +0000
Subject: [PATCH 332/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13224
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index 20048cb733..3a1705293a 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="6 Mar 2015 version">
+<META NAME="docnumber" CONTENT="11 Mar 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>6 Mar 2015 version 
+<CENTER><H4>11 Mar 2015 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index 987ccdc6b5..31fa973d04 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="6 Mar 2015 version">
+<META NAME="docnumber" CONTENT="11 Mar 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-6 Mar 2015 version :c,h4
+11 Mar 2015 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From 33aa945134e588fbb039facab34df565b23f8369 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 11 Mar 2015 15:38:46 +0000
Subject: [PATCH 333/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13226
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/Makefile | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/Makefile b/src/Makefile
index 56570787e3..07bf2443bb 100755
--- a/src/Makefile
+++ b/src/Makefile
@@ -43,7 +43,7 @@ endif
 
 PACKAGE = asphere body class2 colloid coreshell dipole fld gpu granular kim \
 	  kokkos kspace manybody mc meam misc molecule mpiio opt peri poems \
-	  python qeq reax replica rigid shock snap srd voronoi xtc
+	  qeq reax replica rigid shock snap srd voronoi xtc
 
 PACKUSER = user-atc user-awpmd user-cg-cmm user-colvars \
 	   user-cuda user-eff user-fep user-intel user-lb user-misc \
-- 
GitLab


From 2f4a756022d42186b669e4910b21941b6dd858e3 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 11 Mar 2015 15:42:25 +0000
Subject: [PATCH 334/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13227
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index b499f42acf..0df88ba15c 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "11 Mar 2015"
+#define LAMMPS_VERSION "12 Mar 2015"
-- 
GitLab


From 3a259ca9c34c59353f16f73730afa335575cc48e Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 11 Mar 2015 15:42:28 +0000
Subject: [PATCH 335/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13228
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index 3a1705293a..5b7b88a9b3 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="11 Mar 2015 version">
+<META NAME="docnumber" CONTENT="12 Mar 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>11 Mar 2015 version 
+<CENTER><H4>12 Mar 2015 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index 31fa973d04..ec157c4e29 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="11 Mar 2015 version">
+<META NAME="docnumber" CONTENT="12 Mar 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-11 Mar 2015 version :c,h4
+12 Mar 2015 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From bd1fa80867768db23998b8c6b46b981c8dead320 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 11 Mar 2015 15:49:44 +0000
Subject: [PATCH 336/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13230
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/fix_ave_time.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp
index fcc6be721e..f406b650b5 100644
--- a/src/fix_ave_time.cpp
+++ b/src/fix_ave_time.cpp
@@ -355,7 +355,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
 
     } else {
       vector_flag = 1;
-      size_vector = nvalues;
+      size_vector = nrows = nvalues;
       extvector = -1;
       extlist = new int[nvalues];
       for (int i = 0; i < nvalues; i++) {
-- 
GitLab


From ca6790fec20e177447ffba9cbc07a194f3f42d42 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 11 Mar 2015 17:49:28 +0000
Subject: [PATCH 337/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13231
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_howto.html  | 11 +++++++----
 doc/Section_howto.txt   | 11 +++++++----
 doc/Section_python.html |  3 ++-
 doc/Section_python.txt  |  1 +
 4 files changed, 17 insertions(+), 9 deletions(-)

diff --git a/doc/Section_howto.html b/doc/Section_howto.html
index 59b4a73590..0e44f150f7 100644
--- a/doc/Section_howto.html
+++ b/doc/Section_howto.html
@@ -1914,15 +1914,18 @@ void *lammps_extract_atom(void *, char *)
 void *lammps_extract_compute(void *, char *, int, int)
 void *lammps_extract_fix(void *, char *, int, int, int, int)
 void *lammps_extract_variable(void *, char *, char *)
+int lammps_set_variable(void *, char *, char *)
 int lammps_get_natoms(void *)
 void lammps_get_coords(void *, double *)
 void lammps_put_coords(void *, double *) 
 </PRE>
 <P>These can extract various global or per-atom quantities from LAMMPS as
-well as values calculated by a compute, fix, or variable.  The "get"
-and "put" operations can retrieve and reset atom coordinates.
-See the library.cpp file and its associated header file library.h for
-details.
+well as values calculated by a compute, fix, or variable.  The
+"set_variable" function can set an existing string-style variable to a
+new value, so that subsequent LAMMPS commands can access the variable.
+The "get" and "put" operations can retrieve and reset atom
+coordinates.  See the library.cpp file and its associated header file
+library.h for details.
 </P>
 <P>The key idea of the library interface is that you can write any
 functions you wish to define how your code talks to LAMMPS and add
diff --git a/doc/Section_howto.txt b/doc/Section_howto.txt
index 04c6212595..bccfea1882 100644
--- a/doc/Section_howto.txt
+++ b/doc/Section_howto.txt
@@ -1901,15 +1901,18 @@ void *lammps_extract_atom(void *, char *)
 void *lammps_extract_compute(void *, char *, int, int)
 void *lammps_extract_fix(void *, char *, int, int, int, int)
 void *lammps_extract_variable(void *, char *, char *)
+int lammps_set_variable(void *, char *, char *)
 int lammps_get_natoms(void *)
 void lammps_get_coords(void *, double *)
 void lammps_put_coords(void *, double *) :pre
 
 These can extract various global or per-atom quantities from LAMMPS as
-well as values calculated by a compute, fix, or variable.  The "get"
-and "put" operations can retrieve and reset atom coordinates.
-See the library.cpp file and its associated header file library.h for
-details.
+well as values calculated by a compute, fix, or variable.  The
+"set_variable" function can set an existing string-style variable to a
+new value, so that subsequent LAMMPS commands can access the variable.
+The "get" and "put" operations can retrieve and reset atom
+coordinates.  See the library.cpp file and its associated header file
+library.h for details.
 
 The key idea of the library interface is that you can write any
 functions you wish to define how your code talks to LAMMPS and add
diff --git a/doc/Section_python.html b/doc/Section_python.html
index efacb615c5..4b0d737b4f 100644
--- a/doc/Section_python.html
+++ b/doc/Section_python.html
@@ -429,7 +429,8 @@ v3 = lmp.extract_fix(id,style,type,i,j)   # extract value(s) from a fix
 					     # flag = 0 = equal-style variable
 					     #        1 = atom-style variable 
 </PRE>
-<PRE>natoms = lmp.get_natoms()                 # total # of atoms as int
+<PRE>flag = lmp.set_variable(name,value)       # set existing named string-style variable to value, flag = 0 if successful
+natoms = lmp.get_natoms()                 # total # of atoms as int
 data = lmp.gather_atoms(name,type,count)  # return atom attribute of all atoms gathered into data, ordered by atom ID
                                           # name = "x", "charge", "type", etc
                                           # count = # of per-atom values, 1 or 3, etc
diff --git a/doc/Section_python.txt b/doc/Section_python.txt
index edf4e0e128..192d6cf21d 100644
--- a/doc/Section_python.txt
+++ b/doc/Section_python.txt
@@ -424,6 +424,7 @@ var = lmp.extract_variable(name,group,flag)  # extract value(s) from a variable
 					     # flag = 0 = equal-style variable
 					     #        1 = atom-style variable :pre
 
+flag = lmp.set_variable(name,value)       # set existing named string-style variable to value, flag = 0 if successful
 natoms = lmp.get_natoms()                 # total # of atoms as int
 data = lmp.gather_atoms(name,type,count)  # return atom attribute of all atoms gathered into data, ordered by atom ID
                                           # name = "x", "charge", "type", etc
-- 
GitLab


From 9f8c7a438a07a246a02088fdd465da80d6ca72f5 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 12 Mar 2015 14:25:00 +0000
Subject: [PATCH 338/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13232
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_commands.html |  6 +++---
 doc/Section_commands.txt  |  6 +++---
 doc/Section_start.html    | 13 +++++++++++++
 doc/Section_start.txt     | 13 +++++++++++++
 doc/pair_coul.html        |  7 +++++--
 doc/pair_coul.txt         |  7 +++++--
 6 files changed, 42 insertions(+), 10 deletions(-)

diff --git a/doc/Section_commands.html b/doc/Section_commands.html
index 1c9a9fecb2..c4eb8747b6 100644
--- a/doc/Section_commands.html
+++ b/doc/Section_commands.html
@@ -136,9 +136,9 @@ variable X delete
 contain nested $ characters for other variables to substitute for.
 Thus you cannot do this:
 </P>
-<PRE>variable        a equal 2
-variable        b2 equal 4
-print           "B2 = ${b$a}" 
+<PRE>variable   a equal 2
+variable   b2 equal 4
+region     1 block ${b$a} 2 INF INF EDGE EDGE 
 </PRE>
 <P>Nor can you specify this $($x-1.0) for an immediate variable, but
 you could use $(v_x-1.0), since the latter is valid syntax for an
diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt
index 16940c4f62..c6d4b3d655 100644
--- a/doc/Section_commands.txt
+++ b/doc/Section_commands.txt
@@ -132,9 +132,9 @@ Note that neither the curly-bracket or immediate form of variables can
 contain nested $ characters for other variables to substitute for.
 Thus you cannot do this:
 
-variable        a equal 2
-variable        b2 equal 4
-print           "B2 = $\{b$a\}" :pre
+variable   a equal 2
+variable   b2 equal 4
+region     1 block $\{b$a\} 2 INF INF EDGE EDGE :pre
 
 Nor can you specify this $($x-1.0) for an immediate variable, but
 you could use $(v_x-1.0), since the latter is valid syntax for an
diff --git a/doc/Section_start.html b/doc/Section_start.html
index a9b63ac6e4..b81fbc11c2 100644
--- a/doc/Section_start.html
+++ b/doc/Section_start.html
@@ -1087,6 +1087,19 @@ error.  This means you will need to install a shared library version
 of the auxiliary library.  The build instructions for the library
 should tell you how to do this.
 </P>
+<P>Here is an example of such errors when the system FFTW or provided
+lib/colvars library have not been built as shared libraries:
+</P>
+<PRE>/usr/bin/ld: /usr/local/lib/libfftw3.a(mapflags.o): relocation
+R_X86_64_32 against `.rodata' can not be used when making a shared
+object; recompile with -fPIC
+/usr/local/lib/libfftw3.a: could not read symbols: Bad value 
+</PRE>
+<PRE>/usr/bin/ld: ../../lib/colvars/libcolvars.a(colvarmodule.o):
+relocation R_X86_64_32 against `__pthread_key_create' can not be used
+when making a shared object; recompile with -fPIC
+../../lib/colvars/libcolvars.a: error adding symbols: Bad value 
+</PRE>
 <P>As an example, here is how to build and install the <A HREF = "http://www-unix.mcs.anl.gov/mpi">MPICH
 library</A>, a popular open-source version of MPI, distributed by
 Argonne National Labs, as a shared library in the default
diff --git a/doc/Section_start.txt b/doc/Section_start.txt
index a33f41b9ae..e89ec84a6c 100644
--- a/doc/Section_start.txt
+++ b/doc/Section_start.txt
@@ -1079,6 +1079,19 @@ error.  This means you will need to install a shared library version
 of the auxiliary library.  The build instructions for the library
 should tell you how to do this.
 
+Here is an example of such errors when the system FFTW or provided
+lib/colvars library have not been built as shared libraries:
+
+/usr/bin/ld: /usr/local/lib/libfftw3.a(mapflags.o): relocation
+R_X86_64_32 against `.rodata' can not be used when making a shared
+object; recompile with -fPIC
+/usr/local/lib/libfftw3.a: could not read symbols: Bad value :pre
+
+/usr/bin/ld: ../../lib/colvars/libcolvars.a(colvarmodule.o):
+relocation R_X86_64_32 against `__pthread_key_create' can not be used
+when making a shared object; recompile with -fPIC
+../../lib/colvars/libcolvars.a: error adding symbols: Bad value :pre
+
 As an example, here is how to build and install the "MPICH
 library"_mpich, a popular open-source version of MPI, distributed by
 Argonne National Labs, as a shared library in the default
diff --git a/doc/pair_coul.html b/doc/pair_coul.html
index 4edb0835ba..466dfd33c1 100644
--- a/doc/pair_coul.html
+++ b/doc/pair_coul.html
@@ -248,11 +248,14 @@ cutoff + 2*qdist, to shrink the size of the neighbor list.  This leads
 to slightly larger cost for the long-range calculation, so you can
 test the trade-off for your model.
 </P>
-<P>These potentials are designed to be combined with other pair
+<HR>
+
+<P>Note that these potentials are designed to be combined with other pair
 potentials via the <A HREF = "pair_hybrid.html">pair_style hybrid/overlay</A>
 command.  This is because they have no repulsive core.  Hence if they
 are used by themselves, there will be no repulsion to keep two
-oppositely charged particles from overlapping each other.
+oppositely charged particles from moving arbitrarily close to each
+other.
 </P>
 <P>The following coefficients must be defined for each pair of atoms
 types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
diff --git a/doc/pair_coul.txt b/doc/pair_coul.txt
index bdae57bbae..46fbf307f0 100644
--- a/doc/pair_coul.txt
+++ b/doc/pair_coul.txt
@@ -222,11 +222,14 @@ cutoff + 2*qdist, to shrink the size of the neighbor list.  This leads
 to slightly larger cost for the long-range calculation, so you can
 test the trade-off for your model.
 
-These potentials are designed to be combined with other pair
+:line
+
+Note that these potentials are designed to be combined with other pair
 potentials via the "pair_style hybrid/overlay"_pair_hybrid.html
 command.  This is because they have no repulsive core.  Hence if they
 are used by themselves, there will be no repulsion to keep two
-oppositely charged particles from overlapping each other.
+oppositely charged particles from moving arbitrarily close to each
+other.
 
 The following coefficients must be defined for each pair of atoms
 types via the "pair_coeff"_pair_coeff.html command as in the examples
-- 
GitLab


From 6f706543febce17cad972923922f3ca3681774a8 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 13 Mar 2015 22:06:20 +0000
Subject: [PATCH 339/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13233
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 python/README    | 11 +++++-----
 python/lammps.py | 54 ++++++++++++++++++++++++++++++++----------------
 2 files changed, 41 insertions(+), 24 deletions(-)

diff --git a/python/README b/python/README
index c5f7511260..3c7480b94b 100644
--- a/python/README
+++ b/python/README
@@ -8,14 +8,13 @@ doc/Section_python.html and in doc/Section_start.html#start_5.
 
 Basically you need to follow these steps in the src directory:
 
-% make makeshlib                # creates Makefile.shlib
-% make -f Makefile.shlib g++    # build for whatever machine target you wish
+% make g++ mode=shlib           # build for whatever machine target you wish
 % make install-python           # may need to do this via sudo
 
-You can replace the last step with running the python/install.py
-script directly to give you more control over where two relevant files
-are installed, or by setting environment variables in your shell
-script.  See doc/Section_python.html for details.
+You can replace the last step by a one-time setting of environment
+variables in your shell script.  Or you can run the python/install.py
+script directly to give you more control over where the two relevant
+files are installed.  See doc/Section_python.html for details.
 
 You can then launch Python and instantiate an instance of LAMMPS:
 
diff --git a/python/lammps.py b/python/lammps.py
index 0f6e9dc76b..be55bcd979 100644
--- a/python/lammps.py
+++ b/python/lammps.py
@@ -17,11 +17,11 @@ import sys,traceback,types
 from ctypes import *
 
 class lammps:
-  def __init__(self,name="",cmdargs=None):
+  def __init__(self,name="",cmdargs=None,ptr=None):
 
     # load liblammps.so by default
     # if name = "g++", load liblammps_g++.so
-    
+
     try:
       if not name: self.lib = CDLL("liblammps.so",RTLD_GLOBAL)
       else: self.lib = CDLL("liblammps_%s.so" % name,RTLD_GLOBAL)
@@ -30,28 +30,39 @@ class lammps:
       traceback.print_exception(type,value,tb)
       raise OSError,"Could not load LAMMPS dynamic library"
 
-    # create an instance of LAMMPS
-    # don't know how to pass an MPI communicator from PyPar
-    # no_mpi call lets LAMMPS use MPI_COMM_WORLD
-    # cargs = array of C strings from args
+    # if no ptr provided, create an instance of LAMMPS
+    #   don't know how to pass an MPI communicator from PyPar
+    #   no_mpi call lets LAMMPS use MPI_COMM_WORLD
+    #   cargs = array of C strings from args
+    # if ptr, then are embedding Python in LAMMPS input script
+    #   ptr is the desired instance of LAMMPS
+    #   just convert it to ctypes ptr and store in self.lmp
     
-    if cmdargs:
-      cmdargs.insert(0,"lammps.py")
-      narg = len(cmdargs)
-      cargs = (c_char_p*narg)(*cmdargs)
-      self.lmp = c_void_p()
-      self.lib.lammps_open_no_mpi(narg,cargs,byref(self.lmp))
+    if not ptr:
+      self.opened = 1
+      if cmdargs:
+        cmdargs.insert(0,"lammps.py")
+        narg = len(cmdargs)
+        cargs = (c_char_p*narg)(*cmdargs)
+        self.lmp = c_void_p()
+        self.lib.lammps_open_no_mpi(narg,cargs,byref(self.lmp))
+      else:
+        self.lmp = c_void_p()
+        self.lib.lammps_open_no_mpi(0,None,byref(self.lmp))
+        # could use just this if LAMMPS lib interface supported it
+        # self.lmp = self.lib.lammps_open_no_mpi(0,None)
     else:
-      self.lmp = c_void_p()
-      self.lib.lammps_open_no_mpi(0,None,byref(self.lmp))
-      # could use just this if LAMMPS lib interface supported it
-      # self.lmp = self.lib.lammps_open_no_mpi(0,None)
+      self.opened = 0
+      # magic to convert ptr to ctypes ptr
+      pythonapi.PyCObject_AsVoidPtr.restype = c_void_p
+      pythonapi.PyCObject_AsVoidPtr.argtypes = [py_object]
+      self.lmp = c_void_p(pythonapi.PyCObject_AsVoidPtr(ptr))
 
   def __del__(self):
-    if self.lmp: self.lib.lammps_close(self.lmp)
+    if self.lmp and self.opened: self.lib.lammps_close(self.lmp)
 
   def close(self):
-    self.lib.lammps_close(self.lmp)
+    if self.opened: self.lib.lammps_close(self.lmp)
     self.lmp = None
 
   def file(self,file):
@@ -142,6 +153,13 @@ class lammps:
       return result
     return None
 
+  # set variable value
+  # value is converted to string
+  # returns 0 for success, -1 if failed
+  
+  def set_variable(self,name,value):
+    return self.lib.lammps_set_variable(self.lmp,name,str(value))
+
   # return total number of atoms in system
   
   def get_natoms(self):
-- 
GitLab


From fa668e1725c1373e90c98950f871f791bb570c59 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 13 Mar 2015 23:34:06 +0000
Subject: [PATCH 340/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13234
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/CORESHELL/Install.sh | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/src/CORESHELL/Install.sh b/src/CORESHELL/Install.sh
index 0fdefead8a..e6650adcf2 100644
--- a/src/CORESHELL/Install.sh
+++ b/src/CORESHELL/Install.sh
@@ -24,6 +24,8 @@ action () {
 
 # list of files with optional dependencies
 
+action compute_temp_cs.cpp
+action compute_temp_cs.h
 action pair_born_coul_long_cs.cpp pair_born_coul_long.cpp
 action pair_buck_coul_long_cs.cpp pair_buck_coul_long.cpp
 action pair_born_coul_long_cs.h pair_born_coul_long.h
-- 
GitLab


From 46fd9013a52448826edcd4e45adc03d4b533561b Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 17 Mar 2015 16:01:48 +0000
Subject: [PATCH 341/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13235
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/Makefile          |   4 +-
 src/PYTHON/Install.sh |  69 ++++++++
 src/PYTHON/python.cpp | 400 ++++++++++++++++++++++++++++++++++++++++++
 src/PYTHON/python.h   |  59 +++++++
 src/input.cpp         | 156 ++++++++++++----
 src/input.h           |   2 +
 src/library.cpp       |  14 ++
 src/library.h         |   1 +
 src/python_wrapper.h  |  47 +++++
 src/variable.cpp      | 236 ++++++++++++++++++-------
 src/variable.h        |   9 +
 11 files changed, 901 insertions(+), 96 deletions(-)
 create mode 100755 src/PYTHON/Install.sh
 create mode 100644 src/PYTHON/python.cpp
 create mode 100644 src/PYTHON/python.h
 create mode 100644 src/python_wrapper.h

diff --git a/src/Makefile b/src/Makefile
index 07bf2443bb..5cf76f305c 100755
--- a/src/Makefile
+++ b/src/Makefile
@@ -43,14 +43,14 @@ endif
 
 PACKAGE = asphere body class2 colloid coreshell dipole fld gpu granular kim \
 	  kokkos kspace manybody mc meam misc molecule mpiio opt peri poems \
-	  qeq reax replica rigid shock snap srd voronoi xtc
+	  python qeq reax replica rigid shock snap srd voronoi xtc
 
 PACKUSER = user-atc user-awpmd user-cg-cmm user-colvars \
 	   user-cuda user-eff user-fep user-intel user-lb user-misc \
 	   user-molfile user-omp user-phonon user-qmmm user-quip \
 	   user-reaxc user-sph
 
-PACKLIB = gpu kim kokkos meam poems reax voronoi \
+PACKLIB = gpu kim kokkos meam poems python reax voronoi \
 	  user-atc user-awpmd user-colvars user-cuda user-molfile \
 	  user-qmmm user-quip 
 
diff --git a/src/PYTHON/Install.sh b/src/PYTHON/Install.sh
new file mode 100755
index 0000000000..02c7acc812
--- /dev/null
+++ b/src/PYTHON/Install.sh
@@ -0,0 +1,69 @@
+# Install/unInstall package files in LAMMPS
+# mode = 0/1/2 for uninstall/install/update
+
+mode=$1
+
+# arg1 = file, arg2 = file it depends on
+
+action () {
+  if (test $mode = 0) then
+    rm -f ../$1
+  elif (! cmp -s $1 ../$1) then
+    if (test -z "$2" || test -e ../$2) then
+      cp $1 ..
+      if (test $mode = 2) then
+        echo "  updating src/$1"
+      fi
+    fi
+  elif (test -n "$2") then
+    if (test ! -e ../$2) then
+      rm -f ../$1
+    fi
+  fi
+}
+
+# force rebuild of files with LMP_KOKKOS switch
+# also variable so its *.d dependence on changed python_wrapper.h is rebuilt
+
+touch ../python_wrapper.h
+touch ../variable.cpp
+
+# all package files with no dependencies
+
+for file in *.cpp *.h; do
+  action $file
+done
+
+# edit 2 Makefile.package files to include/exclude package info
+
+if (test $1 = 1) then
+
+  if (test -e ../Makefile.package) then
+    sed -i -e 's/[^ \t]*python[^ \t]* //' ../Makefile.package
+    sed -i -e 's/[^ \t]*PYTHON[^ \t]* //g' ../Makefile.package
+    sed -i -e 's|^PKG_INC =[ \t]*|&-DLMP_PYTHON |' ../Makefile.package
+    sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(python_SYSINC) |' ../Makefile.package
+    sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(python_SYSLIB) |' ../Makefile.package
+    sed -i -e 's|^PKG_SYSPATH =[ \t]*|&$(python_SYSPATH) |' ../Makefile.package
+  fi
+
+  if (test -e ../Makefile.package.settings) then
+    sed -i -e '/^include.*python.*$/d' ../Makefile.package.settings
+    # multiline form needed for BSD sed on Macs
+    sed -i -e '4 i \
+include ..\/..\/lib\/python\/Makefile.lammps
+' ../Makefile.package.settings
+  fi
+
+elif (test $1 = 0) then
+
+  if (test -e ../Makefile.package) then
+    sed -i -e 's/[^ \t]*python[^ \t]* //' ../Makefile.package
+    sed -i -e 's/[^ \t]*PYTHON[^ \t]* //g' ../Makefile.package
+  fi
+
+  if (test -e ../Makefile.package.settings) then
+    sed -i -e '/^include.*python.*$/d' ../Makefile.package.settings
+  fi
+
+fi
diff --git a/src/PYTHON/python.cpp b/src/PYTHON/python.cpp
new file mode 100644
index 0000000000..ba9373a1de
--- /dev/null
+++ b/src/PYTHON/python.cpp
@@ -0,0 +1,400 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "Python.h"
+#include "python.h"
+#include "force.h"
+#include "input.h"
+#include "variable.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+enum{NONE,INT,DOUBLE,STRING,PTR};
+
+#define VALUELENGTH 64               // also in variable.cpp
+
+/* ---------------------------------------------------------------------- */
+
+Python::Python(LAMMPS *lmp) : Pointers(lmp)
+{
+  python_exists = 1;
+
+  pyMain = NULL;
+
+  // pfuncs stores interface info for each Python function
+
+  nfunc = 0;
+  pfuncs = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+Python::~Python()
+{
+  // clean up
+
+  for (int i = 0; i < nfunc; i++) {
+    delete [] pfuncs[i].name;
+    deallocate(i);
+    PyObject *pFunc = (PyObject *) pfuncs[i].pFunc;
+    Py_XDECREF(pFunc);
+  }
+
+  // shutdown Python interpreter
+
+  if (pyMain) Py_Finalize();
+
+  memory->sfree(pfuncs);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Python::command(int narg, char **arg)
+{
+  if (narg < 2) error->all(FLERR,"Invalid python command");
+
+  // if invoke is only keyword, invoke the previously defined function
+
+  if (narg == 2 && strcmp(arg[1],"invoke") == 0) {
+    int ifunc = find(arg[0]);
+    if (ifunc < 0) error->all(FLERR,"Python invoke of undefined function");
+
+    char *str = NULL;
+    if (noutput) {
+      str = input->variable->pythonstyle(pfuncs[ifunc].ovarname,
+                                         pfuncs[ifunc].name);
+      if (!str) 
+        error->all(FLERR,"Python variable does not match Python function");
+    }
+
+    invoke_function(ifunc,str);
+    return;
+  }
+
+  // parse optional args, invoke is not allowed in this mode
+
+  ninput = noutput = 0;
+  istr = NULL;
+  ostr = NULL;
+  format = NULL;
+  char *pyfile = NULL;
+  char *herestr = NULL;
+  int existflag = 0;
+
+  int iarg = 1;
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"input") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Invalid python command");
+      ninput = force->inumeric(FLERR,arg[iarg+1]);
+      if (ninput < 0) error->all(FLERR,"Invalid python command");
+      iarg += 2;
+      istr = new char*[ninput];
+      if (iarg+ninput > narg) error->all(FLERR,"Invalid python command");
+      for (int i = 0; i < ninput; i++) istr[i] = arg[iarg+i];
+      iarg += ninput;
+    } else if (strcmp(arg[iarg],"return") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Invalid python command");
+      noutput = 1;
+      ostr = arg[iarg+1];
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"format") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Invalid python command");
+      int n = strlen(arg[iarg+1]) + 1;
+      format = new char[n];
+      strcpy(format,arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"file") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Invalid python command");
+      int n = strlen(arg[iarg+1]) + 1;
+      pyfile = new char[n];
+      strcpy(pyfile,arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"here") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Invalid python command");
+      herestr = arg[iarg+1];
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"exists") == 0) {
+      existflag = 1;
+      iarg++;
+    } else error->all(FLERR,"Invalid python command");
+  }
+
+  if (pyfile && herestr) error->all(FLERR,"Invalid python command");
+  if (pyfile && existflag) error->all(FLERR,"Invalid python command");
+  if (herestr && existflag) error->all(FLERR,"Invalid python command");
+
+  // create or overwrite entry in pfuncs vector with name = arg[0]
+
+  int ifunc = create_entry(arg[0]);
+
+  // one-time intitialization of Python interpreter
+  // Py_SetArgv() enables finding of *.py module files in current dir
+  //   only needed for module load, not for direct file read into __main__
+  // pymain stores pointer to main module
+
+  if (pyMain == NULL) {
+    if (Py_IsInitialized())
+      error->all(FLERR,"Cannot embed Python when also "
+                 "extending Python with LAMMPS");
+    Py_Initialize();
+
+    //char *arg = (char *) "./lmp";
+    //PySys_SetArgv(1,&arg);
+
+    //PyObject *pName = PyString_FromString("__main__");
+    //if (!pName) error->all(FLERR,"Bad pName");
+    //PyObject *pModule = PyImport_Import(pName);
+    //Py_DECREF(pName);
+
+    PyObject *pModule = PyImport_AddModule("__main__");
+    if (!pModule) error->all(FLERR,"Could not initialize embedded Python");
+    //if (!pModule) error->one(FLERR,"Could not initialize embedded Python");
+    pyMain = (void *) pModule;
+  }
+
+  // send Python code to Python interpreter
+  // file: read the file via PyRun_SimpleFile()
+  // here: process the here string directly
+  // exist: do nothing, assume code has already been run
+
+  if (pyfile) {
+    FILE *fp = fopen(pyfile,"r");
+    if (fp == NULL) error->all(FLERR,"Could not open Python file");
+    int err = PyRun_SimpleFile(fp,pyfile);
+    if (err) error->all(FLERR,"Could not process Python file");
+  } else if (herestr) {
+    int err = PyRun_SimpleString(herestr);
+    if (err) error->all(FLERR,"Could not process Python string");
+  }
+
+  // pFunc = function object for requested function
+
+  PyObject *pModule = (PyObject *) pyMain;
+  PyObject *pFunc = PyObject_GetAttrString(pModule,pfuncs[ifunc].name);
+  if (!pFunc) error->all(FLERR,"Could not find Python function");
+  if (!PyCallable_Check(pFunc)) 
+    error->all(FLERR,"Python function is not callable");
+  pfuncs[ifunc].pFunc = (void *) pFunc;
+
+  // clean-up input storage
+
+  delete [] istr;
+  delete [] format;
+  delete [] pyfile;
+}
+
+/* ------------------------------------------------------------------ */
+
+void Python::invoke_function(int ifunc, char *result)
+{
+  PyObject *pValue;
+  char *str;
+
+  PyObject *pFunc = (PyObject *) pfuncs[ifunc].pFunc;
+
+  // create Python tuple of input arguments
+
+  int ninput = pfuncs[ifunc].ninput;
+  PyObject *pArgs = PyTuple_New(ninput);
+  if (!pArgs) error->all(FLERR,"Could not create Python function arguments");
+
+  for (int i = 0; i < ninput; i++) {
+    int itype = pfuncs[ifunc].itype[i];
+    if (itype == INT) {
+      if (pfuncs[ifunc].ivarflag[i]) {
+        str = input->variable->retrieve(pfuncs[ifunc].svalue[i]);
+        if (!str) 
+          error->all(FLERR,"Could not evaluate Python function input variable");
+        pValue = PyInt_FromLong(atoi(str));
+      } else pValue = PyInt_FromLong(pfuncs[ifunc].ivalue[i]);
+    } else if (itype == DOUBLE) {
+      if (pfuncs[ifunc].ivarflag[i]) {
+        str = input->variable->retrieve(pfuncs[ifunc].svalue[i]);
+        if (!str) 
+          error->all(FLERR,"Could not evaluate Python function input variable");
+        pValue = PyFloat_FromDouble(atof(str));
+      } else pValue = PyFloat_FromDouble(pfuncs[ifunc].dvalue[i]);
+    } else if (itype == STRING) {
+      if (pfuncs[ifunc].ivarflag[i]) {
+        str = input->variable->retrieve(pfuncs[ifunc].svalue[i]);
+        if (!str) 
+          error->all(FLERR,"Could not evaluate Python function input variable");
+        pValue = PyString_FromString(str);
+      } else pValue = PyString_FromString(pfuncs[ifunc].svalue[i]);
+    } else if (itype == PTR) {
+      pValue = PyCObject_FromVoidPtr((void *) lmp,NULL);
+    }
+    PyTuple_SetItem(pArgs,i,pValue); 
+  }
+
+  // call the Python function
+  // error check with one() since only some procs may fail
+
+  pValue = PyObject_CallObject(pFunc,pArgs);
+  if (!pValue) error->one(FLERR,"Python function evaluation failed");
+  Py_DECREF(pArgs);
+
+  // function returned a value
+  // assign it to result string stored by python-style variable
+
+  if (pfuncs[ifunc].noutput) {
+    int otype = pfuncs[ifunc].otype;
+    if (otype == INT) {
+      sprintf(result,"%ld",PyInt_AsLong(pValue));
+    } else if (otype == DOUBLE) {
+      sprintf(result,"%.15g",PyFloat_AsDouble(pValue));
+    } else if (otype == STRING) {
+      char *pystr = PyString_AsString(pValue);
+      strncpy(result,pystr,VALUELENGTH-1);
+    }
+    Py_DECREF(pValue);
+  }
+}
+
+/* ------------------------------------------------------------------ */
+
+int Python::find(char *name)
+{
+  for (int i = 0; i < nfunc; i++)
+    if (strcmp(name,pfuncs[i].name) == 0) return i;
+  return -1;
+}
+
+/* ------------------------------------------------------------------ */
+
+int Python::variable_match(char *name, char *varname, int numeric)
+{
+  int ifunc = find(name);
+  if (ifunc < 0) return -1;
+  if (pfuncs[ifunc].noutput == 0) return -1;
+  if (strcmp(pfuncs[ifunc].ovarname,varname) != 0) return -1;
+  if (numeric && pfuncs[ifunc].otype == STRING) return -1;
+  return ifunc;
+}
+
+/* ------------------------------------------------------------------ */
+
+int Python::create_entry(char *name)
+{
+  // ifunc = index to entry by name in pfuncs vector, can be old or new
+  // free old vectors if overwriting old pfunc
+
+  int ifunc = find(name);
+
+  if (ifunc < 0) {
+    ifunc = nfunc;
+    nfunc++;
+    pfuncs = (PyFunc *) 
+      memory->srealloc(pfuncs,nfunc*sizeof(struct PyFunc),"python:pfuncs");
+    int n = strlen(name) + 1;
+    pfuncs[ifunc].name = new char[n];
+    strcpy(pfuncs[ifunc].name,name);
+  } else deallocate(ifunc);
+
+  pfuncs[ifunc].ninput = ninput;
+  pfuncs[ifunc].noutput = noutput;
+  
+  if (!format && ninput+noutput)
+    error->all(FLERR,"Invalid python command");
+  else if (format && strlen(format) != ninput+noutput) 
+    error->all(FLERR,"Invalid python command");
+
+  // process inputs as values or variables
+
+  pfuncs[ifunc].itype = new int[ninput];
+  pfuncs[ifunc].ivarflag = new int[ninput];
+  pfuncs[ifunc].ivalue = new int[ninput];
+  pfuncs[ifunc].dvalue = new double[ninput];
+  pfuncs[ifunc].svalue = new char*[ninput];
+
+  for (int i = 0; i < ninput; i++) {
+    pfuncs[ifunc].svalue[i] = NULL;
+    char type = format[i];
+    if (type == 'i') {
+      pfuncs[ifunc].itype[i] = INT;
+      if (strstr(istr[i],"v_") == istr[i]) {
+        pfuncs[ifunc].ivarflag[i] = 1;
+        int n = strlen(&istr[i][2]) + 1;
+        pfuncs[ifunc].svalue[i] = new char[n];
+        strcpy(pfuncs[ifunc].svalue[i],&istr[i][2]);
+      } else {
+        pfuncs[ifunc].ivarflag[i] = 0;
+        pfuncs[ifunc].ivalue[i] = force->inumeric(FLERR,istr[i]);
+      }
+    } else if (type == 'f') {
+      pfuncs[ifunc].itype[i] = DOUBLE;
+      if (strstr(istr[i],"v_") == istr[i]) {
+        pfuncs[ifunc].ivarflag[i] = 1;
+        int n = strlen(&istr[i][2]) + 1;
+        pfuncs[ifunc].svalue[i] = new char[n];
+        strcpy(pfuncs[ifunc].svalue[i],&istr[i][2]);
+      } else {
+        pfuncs[ifunc].ivarflag[i] = 0;
+        pfuncs[ifunc].dvalue[i] = force->numeric(FLERR,istr[i]);
+      }
+    } else if (type == 's') {
+      pfuncs[ifunc].itype[i] = STRING;
+      if (strstr(istr[i],"v_") == istr[i]) {
+        pfuncs[ifunc].ivarflag[i] = 1;
+        int n = strlen(&istr[i][2]) + 1;
+        pfuncs[ifunc].svalue[i] = new char[n];
+        strcpy(pfuncs[ifunc].svalue[i],&istr[i][2]);
+      } else {
+        pfuncs[ifunc].ivarflag[i] = 0;
+        int n = strlen(istr[i]) + 1;
+        pfuncs[ifunc].svalue[i] = new char[n];
+        strcpy(pfuncs[ifunc].svalue[i],istr[i]);
+      }
+    } else if (type == 'p') {
+      pfuncs[ifunc].ivarflag[i] = 0;
+      pfuncs[ifunc].itype[i] = PTR;
+      if (strcmp(istr[i],"SELF") != 0) 
+        error->all(FLERR,"Invalid python command");
+
+    } else error->all(FLERR,"Invalid python command");
+  }
+  
+  // process output as value or variable
+
+  pfuncs[ifunc].ovarname = NULL;
+  if (!noutput) return ifunc;
+
+  char type = format[ninput];
+  if (type == 'i') pfuncs[ifunc].otype = INT;
+  else if (type == 'f') pfuncs[ifunc].otype = DOUBLE;
+  else if (type == 's') pfuncs[ifunc].otype = STRING;
+  else error->all(FLERR,"Invalid python command");
+
+  if (strstr(ostr,"v_") != ostr) error->all(FLERR,"Invalid python command");
+  int n = strlen(&ostr[2]) + 1;
+  pfuncs[ifunc].ovarname = new char[n];
+  strcpy(pfuncs[ifunc].ovarname,&ostr[2]);
+
+  return ifunc;
+}
+
+/* ------------------------------------------------------------------ */
+
+void Python::deallocate(int i)
+{
+  delete [] pfuncs[i].itype;
+  delete [] pfuncs[i].ivarflag;
+  delete [] pfuncs[i].ivalue;
+  delete [] pfuncs[i].dvalue;
+  for (int j = 0; j < pfuncs[i].ninput; j++)
+    delete [] pfuncs[i].svalue[j];
+  delete [] pfuncs[i].svalue;
+  delete [] pfuncs[i].ovarname;
+}
diff --git a/src/PYTHON/python.h b/src/PYTHON/python.h
new file mode 100644
index 0000000000..2d30cb8880
--- /dev/null
+++ b/src/PYTHON/python.h
@@ -0,0 +1,59 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef LMP_PYTHON_H
+#define LMP_PYTHON_H
+
+#include "pointers.h"
+
+namespace LAMMPS_NS {
+
+class Python : protected Pointers {
+ public:
+  int python_exists;
+
+  Python(class LAMMPS *);
+  ~Python();
+  void command(int, char **);
+  void invoke_function(int, char *);
+  int find(char *);
+  int variable_match(char *, char *, int);
+
+ private:
+  int ninput,noutput;
+  char **istr;
+  char *ostr,*format;
+  void *pyMain;
+  
+  struct PyFunc {
+    char *name;
+    int ninput,noutput;
+    int *itype,*ivarflag;
+    int *ivalue;
+    double *dvalue;
+    char **svalue;
+    int otype;
+    char *ovarname;
+    void *pFunc;
+  };
+
+  PyFunc *pfuncs;
+  int nfunc;
+
+  int create_entry(char *);
+  void deallocate(int);
+};
+
+}
+
+#endif
diff --git a/src/input.cpp b/src/input.cpp
index 4b6e27880f..455b8dc869 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -160,17 +160,33 @@ void Input::file()
       m = 0;
       while (1) {
         if (maxline-m < 2) reallocate(line,maxline,0);
+
+	// end of file reached, so break
+	// n == 0 if nothing read, else n = line with str terminator
+	
         if (fgets(&line[m],maxline-m,infile) == NULL) {
           if (m) n = strlen(line) + 1;
           else n = 0;
           break;
         }
+
+	// continue if last char read was not a newline
+	// could happen if line is very long
+
         m = strlen(line);
         if (line[m-1] != '\n') continue;
-        
+
+	// continue reading if final printable char is & char
+	// or if odd number of triple quotes
+	// else break with n = line with str terminator
+
         m--;
         while (m >= 0 && isspace(line[m])) m--;
         if (m < 0 || line[m] != '&') {
+	  if (numtriple(line) % 2) {
+	    m += 2;
+	    continue;
+	  }
           line[m+1] = '\0';
           n = m+2;
           break;
@@ -301,11 +317,11 @@ char *Input::one(const char *single)
 /* ----------------------------------------------------------------------
    parse copy of command line by inserting string terminators
    strip comment = all chars from # on
-   replace all $ via variable substitution
+   replace all $ via variable substitution except within quotes
    command = first word
    narg = # of args
    arg[] = individual args
-   treat text between single/double quotes as one arg
+   treat text between single/double/triple quotes as one arg via nextword()
 ------------------------------------------------------------------------- */
 
 void Input::parse()
@@ -317,17 +333,32 @@ void Input::parse()
   strcpy(copy,line);
   
   // strip any # comment by replacing it with 0
-  // do not strip # inside single/double quotes
-  
-  char quote = '\0';
+  // do not strip from a # inside single/double/triple quotes
+  // quoteflag = 1,2,3 when encounter first single/double,triple quote
+  // quoteflag = 0 when encounter matching single/double,triple quote
+
+  int quoteflag = 0;
   char *ptr = copy;
   while (*ptr) {
-    if (*ptr == '#' && !quote) {
+    if (*ptr == '#' && !quoteflag) {
       *ptr = '\0';
       break;
     }
-    if (*ptr == quote) quote = '\0';
-    else if (*ptr == '"' || *ptr == '\'') quote = *ptr;
+    if (quoteflag == 0) {
+      if (strstr(ptr,"\"\"\"") == ptr) {
+	quoteflag = 3;
+	ptr += 2;
+      }
+      else if (*ptr == '"') quoteflag = 2;
+      else if (*ptr == '\'') quoteflag = 1;
+    } else {
+      if (quoteflag == 3 && strstr(ptr,"\"\"\"") == ptr) {
+	quoteflag = 0;
+	ptr += 2;
+      }
+      else if (quoteflag == 2 && *ptr == '"') quoteflag = 0;
+      else if (quoteflag == 1 && *ptr == '\'') quoteflag = 0;
+    }
     ptr++;
   }
   
@@ -344,7 +375,7 @@ void Input::parse()
   
   // point arg[] at each subsequent arg in copy string
   // nextword() inserts string terminators into copy string to delimit args
-  // nextword() treats text between single/double quotes as one arg
+  // nextword() treats text between single/double/triple quotes as one arg
   
   narg = 0;
   ptr = next;
@@ -364,31 +395,53 @@ void Input::parse()
    find next word in str
    insert 0 at end of word
    ignore leading whitespace
-   treat text between single/double quotes as one arg
+   treat text between single/double/triple quotes as one arg
    matching quote must be followed by whitespace char if not end of string
    strip quotes from returned word
-   return ptr to start of word
-   return next = ptr after word or NULL if word ended with 0
-   return NULL if no word in string
+   return ptr to start of word or NULL if no word in string
+   also return next = ptr after word
 ------------------------------------------------------------------------- */
 
 char *Input::nextword(char *str, char **next)
 {
   char *start,*stop;
   
+  // start = first non-whitespace char
+
   start = &str[strspn(str," \t\n\v\f\r")];
   if (*start == '\0') return NULL;
   
-  if (*start == '"' || *start == '\'') {
-    stop = strchr(&start[1],*start);
+  // if start is single/double/triple quote:
+  //   start = first char beyond quote
+  //   stop = first char of matching quote
+  //   next = first char beyond matching quote
+  //   next must be NULL or whitespace
+  // if start is not single/double/triple quote:
+  //   stop = first whitespace char after start
+  //   next = char after stop, or stop itself if stop is NULL
+
+  if (strstr(start,"\"\"\"") == start) {
+    stop = strstr(&start[3],"\"\"\"");
     if (!stop) error->all(FLERR,"Unbalanced quotes in input line");
-    if (stop[1] && !isspace(stop[1]))
+    start += 3;
+    *next = stop+3;
+    if (**next && !isspace(**next))
       error->all(FLERR,"Input line quote not followed by whitespace");
+  } else if (*start == '"' || *start == '\'') {
+    stop = strchr(&start[1],*start);
+    if (!stop) error->all(FLERR,"Unbalanced quotes in input line");
     start++;
-  } else stop = &start[strcspn(start," \t\n\v\f\r")];
-  
-  if (*stop == '\0') *next = NULL;
-  else *next = stop+1;
+    *next = stop+1;
+    if (**next && !isspace(**next))
+      error->all(FLERR,"Input line quote not followed by whitespace");
+  } else {
+    stop = &start[strcspn(start," \t\n\v\f\r")];
+    if (*stop == '\0') *next = stop;
+    else *next = stop+1;
+  }
+
+  // set stop to NULL to terminate word
+
   *stop = '\0';
   return start;
 }
@@ -404,7 +457,7 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
 {
   // use str2 as scratch space to expand str, then copy back to str
   // reallocate str and str2 as necessary
-  // do not replace $ inside single/double quotes
+  // do not replace $ inside single/double/triple quotes
   // var = pts at variable name, ended by NULL
   //   if $ is followed by '{', trailing '}' becomes NULL
   //   else $x becomes x followed by NULL
@@ -413,7 +466,7 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
   int i,n,paren_count;
   char immediate[256];
   char *var,*value,*beyond;
-  char quote = '\0';
+  int quoteflag = 0;
   char *ptr = str;
   
   n = strlen(str) + 1;
@@ -422,10 +475,11 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
   char *ptr2 = str2;
   
   while (*ptr) {
+
     // variable substitution
     
-    if (*ptr == '$' && !quote) {
-      
+    if (*ptr == '$' && !quoteflag) {
+
       // value = ptr to expanded variable
       // variable name between curly braces, e.g. ${a}
       
@@ -440,7 +494,7 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
         beyond = ptr + strlen(var) + 3;
         value = variable->retrieve(var);
         
-        // immediate variable between parenthesis, e.g. $(1/2)
+      // immediate variable between parenthesis, e.g. $(1/2)
         
       } else if (*(ptr+1) == '(') {
         var = ptr+2;
@@ -492,10 +546,29 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
       
       continue;
     }
-    
-    if (*ptr == quote) quote = '\0';
-    else if (*ptr == '"' || *ptr == '\'') quote = *ptr;
-    
+
+    // quoteflag = 1,2,3 when encounter first single/double,triple quote
+    // quoteflag = 0 when encounter matching single/double,triple quote
+    // copy 2 extra triple quote chars into str2
+
+    if (quoteflag == 0) {
+      if (strstr(ptr,"\"\"\"") == ptr) {
+	quoteflag = 3;
+	*ptr2++ = *ptr++;
+	*ptr2++ = *ptr++;
+      } 
+      else if (*ptr == '"') quoteflag = 2;
+      else if (*ptr == '\'') quoteflag = 1;
+    } else {
+      if (quoteflag == 3 && strstr(ptr,"\"\"\"") == ptr) {
+	quoteflag = 0;
+	*ptr2++ = *ptr++;
+	*ptr2++ = *ptr++;
+      }
+      else if (quoteflag == 2 && *ptr == '"') quoteflag = 0;
+      else if (quoteflag == 1 && *ptr == '\'') quoteflag = 0;
+    }
+
     // copy current character into str2
     
     *ptr2++ = *ptr++;
@@ -509,6 +582,21 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
   strcpy(str,str2);
 }
 
+/* ----------------------------------------------------------------------
+   return number of triple quotes in line
+------------------------------------------------------------------------- */
+
+int Input::numtriple(char *line)
+{
+  int count = 0;
+  char *ptr = line;
+  while ((ptr = strstr(ptr,"\"\"\""))) {
+    ptr += 3;
+    count++;
+  }
+  return count;
+}
+
 /* ----------------------------------------------------------------------
    rellocate a string
    if n > 0: set max >= n in increments of DELTALINE
@@ -543,6 +631,7 @@ int Input::execute_command()
   else if (!strcmp(command,"next")) next_command();
   else if (!strcmp(command,"partition")) partition();
   else if (!strcmp(command,"print")) print();
+  else if (!strcmp(command,"python")) python();
   else if (!strcmp(command,"quit")) quit();
   else if (!strcmp(command,"shell")) shell();
   else if (!strcmp(command,"variable")) variable_command();
@@ -978,6 +1067,13 @@ void Input::print()
 
 /* ---------------------------------------------------------------------- */
 
+void Input::python()
+{
+  variable->python_command(narg,arg);
+}
+
+/* ---------------------------------------------------------------------- */
+
 void Input::quit()
 {
   if (narg) error->all(FLERR,"Illegal quit command");
diff --git a/src/input.h b/src/input.h
index a6df1a4a8c..d1c3d6c1ad 100644
--- a/src/input.h
+++ b/src/input.h
@@ -58,6 +58,7 @@ class Input : protected Pointers {
 
   void parse();                          // parse an input text line
   char *nextword(char *, char **);       // find next word in string with quotes
+  int numtriple(char *);                 // count number of triple quotes
   void reallocate(char *&, int &, int);  // reallocate a char string
   int execute_command();                 // execute a single command
 
@@ -71,6 +72,7 @@ class Input : protected Pointers {
   void next_command();
   void partition();
   void print();
+  void python();
   void quit();
   void shell();
   void variable_command();
diff --git a/src/library.cpp b/src/library.cpp
index 8fa32444d0..545bef4e9f 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -357,6 +357,19 @@ void *lammps_extract_variable(void *ptr, char *name, char *group)
   return NULL;
 }
 
+/* ----------------------------------------------------------------------
+   set the value of a STRING variable to str
+   return -1 if variable doesn't exist or not a STRING variable
+   return 0 for success
+------------------------------------------------------------------------- */
+
+int lammps_set_variable(void *ptr, char *name, char *str)
+{
+  LAMMPS *lmp = (LAMMPS *) ptr;
+  int err = lmp->input->variable->set_string(name,str);
+  return err;
+}
+
 /* ----------------------------------------------------------------------
    return the total number of atoms in the system
    useful before call to lammps_get_atoms() so can pre-allocate vector
@@ -365,6 +378,7 @@ void *lammps_extract_variable(void *ptr, char *name, char *group)
 int lammps_get_natoms(void *ptr)
 {
   LAMMPS *lmp = (LAMMPS *) ptr;
+
   if (lmp->atom->natoms > MAXSMALLINT) return 0;
   int natoms = static_cast<int> (lmp->atom->natoms);
   return natoms;
diff --git a/src/library.h b/src/library.h
index fc85c12809..fddc7312a4 100644
--- a/src/library.h
+++ b/src/library.h
@@ -37,6 +37,7 @@ void *lammps_extract_compute(void *, char *, int, int);
 void *lammps_extract_fix(void *, char *, int, int, int, int);
 void *lammps_extract_variable(void *, char *, char *);
 
+int lammps_set_variable(void *, char *, char *);
 int lammps_get_natoms(void *);
 void lammps_gather_atoms(void *, char *, int, int, void *);
 void lammps_scatter_atoms(void *, char *, int, int, void *);
diff --git a/src/python_wrapper.h b/src/python_wrapper.h
new file mode 100644
index 0000000000..2975d5192f
--- /dev/null
+++ b/src/python_wrapper.h
@@ -0,0 +1,47 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef LMP_PYTHON_WRAPPER_H
+#define LMP_PYTHON_WRAPPER_H
+
+// true interface to embedded Python
+// used when PYTHON package is installed
+
+#ifdef LMP_PYTHON
+
+#include "python.h"
+
+#else
+
+// dummy interface to PYTHON
+// needed for compiling when PYTHON is not installed
+
+namespace LAMMPS_NS {
+
+class Python {
+ public:
+  int python_exists;
+
+  Python(class LAMMPS *) {python_exists = 0;}
+  ~Python() {}
+  void command(int, char **) {}
+  void invoke_function(int, char *) {}
+  int find(char *) {return -1;}
+  int variable_match(char *, char *, int) {return -1;}
+
+};
+
+}
+
+#endif
+#endif
diff --git a/src/variable.cpp b/src/variable.cpp
index 79c8ad65e2..f9828a4a12 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -28,14 +28,15 @@
 #include "compute.h"
 #include "fix.h"
 #include "fix_store.h"
+#include "force.h"
 #include "output.h"
 #include "thermo.h"
 #include "random_mars.h"
 #include "math_const.h"
 #include "atom_masks.h"
+#include "python_wrapper.h"
 #include "memory.h"
 #include "error.h"
-#include "force.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
@@ -44,13 +45,13 @@ using namespace MathConst;
 #define MAXLEVEL 4
 #define MAXLINE 256
 #define CHUNK 1024
-#define VALUELENGTH 64
+#define VALUELENGTH 64               // also in python.cpp
 #define MAXFUNCARG 6
 
 #define MYROUND(a) (( a-floor(a) ) >= .5) ? ceil(a) : floor(a)
 
 enum{INDEX,LOOP,WORLD,UNIVERSE,ULOOP,STRING,GETENV,
-     SCALARFILE,ATOMFILE,FORMAT,EQUAL,ATOM};
+     SCALARFILE,ATOMFILE,FORMAT,EQUAL,ATOM,PYTHON};
 enum{ARG,OP};
 
 // customize by adding a function
@@ -106,6 +107,10 @@ Variable::Variable(LAMMPS *lmp) : Pointers(lmp)
   precedence[MULTIPLY] = precedence[DIVIDE] = precedence[MODULO] = 6;
   precedence[CARAT] = 7;
   precedence[UNARY] = precedence[NOT] = 8;
+
+  // Python wrapper, real or dummy
+
+  python = new Python(lmp);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -131,6 +136,8 @@ Variable::~Variable()
 
   delete randomequal;
   delete randomatom;
+
+  delete python;
 }
 
 /* ----------------------------------------------------------------------
@@ -413,9 +420,36 @@ void Variable::set(int narg, char **arg)
       copy(1,&arg[2],data[nvar]);
     }
 
+  // PYTHON
+  // replace pre-existing var if also style PYTHON (allows it to be reset)
+  // num = 2, which = 1st value
+  // data = 2 values, 1st is Python func to invoke, 2nd is filled by invoke
+
+  } else if (strcmp(arg[1],"python") == 0) {
+    if (narg != 3) error->all(FLERR,"Illegal variable command");
+    if (!python->python_exists)
+      error->all(FLERR,"LAMMPS is not built with Python embedded");
+    int ivar = find(arg[0]);
+    if (ivar >= 0) {
+      if (style[ivar] != PYTHON)
+        error->all(FLERR,"Cannot redefine variable as a different style");
+      delete [] data[ivar][0];
+      copy(1,&arg[2],data[ivar]);
+      replaceflag = 1;
+    } else {
+      if (nvar == maxvar) grow();
+      style[nvar] = PYTHON;
+      num[nvar] = 2;
+      which[nvar] = 1;
+      pad[nvar] = 0;
+      data[nvar] = new char*[num[nvar]];
+      copy(1,&arg[2],data[nvar]);
+      data[nvar][1] = new char[VALUELENGTH];
+    }
+
   } else error->all(FLERR,"Illegal variable command");
 
-  // set name of variable, if not replacing (STRING/EQUAL/ATOM)
+  // set name of variable, if not replacing (EQUAL/ATOM/STRING/PYTHON)
   // name must be all alphanumeric chars or underscores
 
   if (replaceflag) return;
@@ -446,6 +480,23 @@ void Variable::set(char *name, int narg, char **arg)
   delete [] newarg;
 }
 
+/* ----------------------------------------------------------------------
+   set existing STRING variable to str
+   return 0 if successful
+   return -1 if variable doesn't exist or isn't a STRING variable
+   called via library interface, so external programs can set variables
+------------------------------------------------------------------------- */
+
+int Variable::set_string(char *name, char *str)
+{
+  int ivar = find(name);
+  if (ivar < 0) return -1;
+  if (style[ivar] != STRING) return -1;
+  delete [] data[ivar][0];
+  copy(1,&str,data[ivar]);
+  return 0;
+}
+
 /* ----------------------------------------------------------------------
    increment variable(s)
    return 0 if OK if successfully incremented
@@ -470,11 +521,12 @@ int Variable::next(int narg, char **arg)
       error->all(FLERR,"All variables in next command must be same style");
   }
 
-  // invalid styles STRING or EQUAL or WORLD or ATOM or GETENV or FORMAT
+  // invalid styles: STRING, EQUAL, WORLD, ATOM, GETENV, FORMAT, PYTHON
 
   int istyle = style[find(arg[0])];
-  if (istyle == STRING || istyle == EQUAL || istyle == WORLD
-      || istyle == GETENV || istyle == ATOM || istyle == FORMAT)
+  if (istyle == STRING || istyle == EQUAL || istyle == WORLD || 
+      istyle == GETENV || istyle == ATOM || istyle == FORMAT || 
+      istyle == PYTHON)
     error->all(FLERR,"Invalid variable style with next command");
 
   // if istyle = UNIVERSE or ULOOP, insure all such variables are incremented
@@ -587,16 +639,96 @@ int Variable::next(int narg, char **arg)
   return flag;
 }
 
+/* ----------------------------------------------------------------------
+   search for name in list of variables names
+   return index or -1 if not found
+------------------------------------------------------------------------- */
+
+int Variable::find(char *name)
+{
+  for (int i = 0; i < nvar; i++)
+    if (strcmp(name,names[i]) == 0) return i;
+  return -1;
+}
+
+/* ----------------------------------------------------------------------
+   initialize one atom's storage values in all VarReaders via fix STORE
+   called when atom is created
+------------------------------------------------------------------------- */
+
+void Variable::set_arrays(int i)
+{
+  for (int i = 0; i < nvar; i++)
+    if (reader[i] && style[i] == ATOMFILE)
+      reader[i]->fixstore->vstore[i] = 0.0;
+}
+
+/* ----------------------------------------------------------------------
+   called by python command in input script
+   simply pass input script line args to Python class
+------------------------------------------------------------------------- */
+
+void Variable::python_command(int narg, char **arg)
+{
+  if (!python->python_exists)
+    error->all(FLERR,"LAMMPS is not built with Python embedded");
+  python->command(narg,arg);
+}
+
+/* ----------------------------------------------------------------------
+   return 1 if variable is EQUAL or PYTHON numeric style, 0 if not
+   this is checked before call to compute_equal() to return a double
+------------------------------------------------------------------------- */
+
+int Variable::equalstyle(int ivar)
+{
+  if (style[ivar] == EQUAL) return 1;
+  if (style[ivar] == PYTHON) {
+    int ifunc = python->variable_match(data[ivar][0],names[ivar],1);
+    if (ifunc < 0) return 0;
+    else return 1;
+  }
+  return 0;
+}
+
+/* ----------------------------------------------------------------------
+   return 1 if variable is ATOM or ATOMFILE style, 0 if not
+   this is checked before call to compute_atom() to return a vector of doubles
+------------------------------------------------------------------------- */
+
+int Variable::atomstyle(int ivar)
+{
+  if (style[ivar] == ATOM || style[ivar] == ATOMFILE) return 1;
+  return 0;
+}
+
+/* ----------------------------------------------------------------------
+   check if variable with name is PYTHON and matches funcname
+   called by Python class before it invokes a Python function
+   return data storage so Python function can return a value for this variable
+   return NULL if not a match
+------------------------------------------------------------------------- */
+
+char *Variable::pythonstyle(char *name, char *funcname)
+{
+  int ivar = find(name);
+  if (ivar == -1) return NULL;
+  if (style[ivar] != PYTHON) return NULL;
+  if (strcmp(data[ivar][0],funcname) != 0) return NULL;
+  return data[ivar][1];
+}
+
 /* ----------------------------------------------------------------------
    return ptr to the data text associated with a variable
-   if INDEX or WORLD or UNIVERSE or STRING or SCALARFILE var, 
+   if INDEX or WORLD or UNIVERSE or STRING or SCALARFILE, 
      return ptr to stored string
-   if LOOP or ULOOP var, write int to data[0] and return ptr to string
-   if EQUAL var, evaluate variable and put result in str
-   if FORMAT var, evaluate its variable and put formatted result in str
-   if GETENV var, query environment and put result in str
-   if ATOM or ATOMFILE var, return NULL
-   return NULL if no variable with name or which value is bad,
+   if LOOP or ULOOP, write int to data[0] and return ptr to string
+   if EQUAL, evaluate variable and put result in str
+   if FORMAT, evaluate its variable and put formatted result in str
+   if GETENV, query environment and put result in str
+   if PYTHON, evaluate Python function, it will put result in str
+   if ATOM or ATOMFILE, return NULL
+   return NULL if no variable with name, or which value is bad,
      caller must respond
 ------------------------------------------------------------------------- */
 
@@ -606,6 +738,10 @@ char *Variable::retrieve(char *name)
   if (ivar == -1) return NULL;
   if (which[ivar] >= num[ivar]) return NULL;
 
+  if (eval_in_progress[ivar]) 
+    error->all(FLERR,"Variable has circular dependency");
+  eval_in_progress[ivar] = 1;
+
   char *str;
   if (style[ivar] == INDEX || style[ivar] == WORLD ||
       style[ivar] == UNIVERSE || style[ivar] == STRING || 
@@ -625,16 +761,14 @@ char *Variable::retrieve(char *name)
     strcpy(data[ivar][0],result);
     str = data[ivar][0];
   } else if (style[ivar] == EQUAL) {
-    eval_in_progress[ivar] = 1;
     double answer = evaluate(data[ivar][0],NULL);
-    eval_in_progress[ivar] = 0;
     sprintf(data[ivar][1],"%.15g",answer);
     str = data[ivar][1];
   } else if (style[ivar] == FORMAT) {
     int jvar = find(data[ivar][0]);
     if (jvar == -1) return NULL;
     if (!equalstyle(jvar)) return NULL;
-    double answer = evaluate(data[jvar][0],NULL);
+    double answer = compute_equal(jvar);
     sprintf(data[ivar][2],data[ivar][1],answer);
     str = data[ivar][2];
   } else if (style[ivar] == GETENV) {
@@ -647,13 +781,24 @@ char *Variable::retrieve(char *name)
     }
     strcpy(data[ivar][1],result);
     str = data[ivar][1];
+  } else if (style[ivar] == PYTHON) {
+    int ifunc = python->variable_match(data[ivar][0],names[ivar],0);
+    if (ifunc < 0) 
+      error->all(FLERR,"Python variable does not match Python function");
+    python->invoke_function(ifunc,data[ivar][1]);
+    str = data[ivar][1];
   } else if (style[ivar] == ATOM || style[ivar] == ATOMFILE) return NULL;
 
+  eval_in_progress[ivar] = 0;
+
   return str;
 }
 
 /* ----------------------------------------------------------------------
    return result of equal-style variable evaluation
+   can be EQUAL style or PYTHON numeric style
+   for PYTHON, don't need to check python->variable_match() error return,
+     since caller will have already checked via equalstyle()
 ------------------------------------------------------------------------- */
 
 double Variable::compute_equal(int ivar)
@@ -662,7 +807,14 @@ double Variable::compute_equal(int ivar)
     error->all(FLERR,"Variable has circular dependency");
   eval_in_progress[ivar] = 1;
 
-  double value = evaluate(data[ivar][0],NULL);
+  double value;
+  if (style[ivar] == EQUAL) value = evaluate(data[ivar][0],NULL);
+  else if (style[ivar] == PYTHON) {
+    int ifunc = python->find(data[ivar][0]);
+    if (ifunc < 0) error->all(FLERR,"Python variable has no function");
+    python->invoke_function(ifunc,data[ivar][1]);
+    value = atof(data[ivar][1]);
+  }
 
   eval_in_progress[ivar] = 0;
   return value;
@@ -671,6 +823,7 @@ double Variable::compute_equal(int ivar)
 /* ----------------------------------------------------------------------
    return result of immediate equal-style variable evaluation
    called from Input::substitute()
+   don't need to flag eval_in_progress since is an immediate variable
 ------------------------------------------------------------------------- */
 
 double Variable::compute_equal(char *str)
@@ -744,54 +897,11 @@ void Variable::compute_atom(int ivar, int igroup,
   eval_in_progress[ivar] = 0;
 }
 
-/* ----------------------------------------------------------------------
-   search for name in list of variables names
-   return index or -1 if not found
-------------------------------------------------------------------------- */
-
-int Variable::find(char *name)
-{
-  for (int i = 0; i < nvar; i++)
-    if (strcmp(name,names[i]) == 0) return i;
-  return -1;
-}
-
-/* ----------------------------------------------------------------------
-   initialize one atom's storage values in all VarReaders via fix STORE
-   called when atom is created
-------------------------------------------------------------------------- */
-
-void Variable::set_arrays(int i)
-{
-  for (int i = 0; i < nvar; i++)
-    if (reader[i] && style[i] == ATOMFILE)
-      reader[i]->fixstore->vstore[i] = 0.0;
-}
-
-/* ----------------------------------------------------------------------
-   return 1 if variable is EQUAL style, 0 if not
-------------------------------------------------------------------------- */
-
-int Variable::equalstyle(int ivar)
-{
-  if (style[ivar] == EQUAL) return 1;
-  return 0;
-}
-
-/* ----------------------------------------------------------------------
-   return 1 if variable is ATOM or ATOMFILE style, 0 if not
-------------------------------------------------------------------------- */
-
-int Variable::atomstyle(int ivar)
-{
-  if (style[ivar] == ATOM || style[ivar] == ATOMFILE) return 1;
-  return 0;
-}
-
 /* ----------------------------------------------------------------------
    save copy of EQUAL style ivar formula in copy
    allocate copy here, later equal_restore() call will free it
    insure data[ivar][0] is of VALUELENGTH since will be overridden
+   next 3 functions are used by create_atoms to temporarily override variables
 ------------------------------------------------------------------------- */
 
 void Variable::equal_save(int ivar, char *&copy)
@@ -2712,8 +2822,6 @@ tagint Variable::int_between_brackets(char *&ptr, int varallow)
     int ivar = find(id);
     if (ivar < 0)
       error->all(FLERR,"Invalid variable name in variable formula");
-    if (eval_in_progress[ivar])
-      error->all(FLERR,"Variable has circular dependency");
 
     char *var = retrieve(id);
     if (var == NULL)
diff --git a/src/variable.h b/src/variable.h
index d5f4e0f57d..703071da65 100644
--- a/src/variable.h
+++ b/src/variable.h
@@ -25,11 +25,17 @@ class Variable : protected Pointers {
   ~Variable();
   void set(int, char **);
   void set(char *, int, char **);
+  int set_string(char *, char *);
   int next(int, char **);
+
   int find(char *);
   void set_arrays(int);
+  void python_command(int, char **);
+
   int equalstyle(int);
   int atomstyle(int);
+  char *pythonstyle(char *, char *);
+
   char *retrieve(char *);
   double compute_equal(int);
   double compute_equal(char *);
@@ -64,6 +70,8 @@ class Variable : protected Pointers {
   int precedence[17];      // precedence level of math operators
                            // set length to include up to OR in enum
 
+  class Python *python;    // ptr to embedded Python interpreter
+
   struct Tree {            // parse tree for atom-style variables
     double value;          // single scalar  
     double *array;         // per-atom or per-type list of doubles
@@ -78,6 +86,7 @@ class Variable : protected Pointers {
     Tree **extra;          // ptrs further down tree for nextra args
   };
 
+  int compute_python(int);
   void remove(int);
   void grow();
   void copy(int, char **, char **);
-- 
GitLab


From fb2a894e03e3da5e9cea193e375322a20ef5f750 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 17 Mar 2015 16:02:06 +0000
Subject: [PATCH 342/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13236
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 python/README | 12 +++++++++---
 1 file changed, 9 insertions(+), 3 deletions(-)

diff --git a/python/README b/python/README
index 3c7480b94b..9cca886b86 100644
--- a/python/README
+++ b/python/README
@@ -1,6 +1,6 @@
 This directory contains Python code which wraps LAMMPS as a library
 and allows the LAMMPS library interface to be invoked from Python,
-either from a script or interactively.
+either from a Python script or using Python interactively.
 
 Details on the Python interface to LAMMPS and how to build LAMMPS as a
 shared library, for use with Python, are given in
@@ -16,16 +16,22 @@ variables in your shell script.  Or you can run the python/install.py
 script directly to give you more control over where the two relevant
 files are installed.  See doc/Section_python.html for details.
 
-You can then launch Python and instantiate an instance of LAMMPS:
+You should then be able to launch Python and instantiate an instance
+of LAMMPS:
 
 % python
 >>> from lammps import lammps
 >>> lmp = lammps()
 
 If that gives no errors, you have succesfully wrapped LAMMPS with
-Python.  See doc/Section_python.html#py_5 for tests you can then use
+Python.  See doc/Section_python.html#py_7 for tests you can then use
 to run LAMMPS both in serial or parallel thru Python.
 
+Note that you can also invoke Python code from within a LAMMPS input
+script, using the "python" command.  See the doc/python.html doc page
+for details.  The Python code you invoke can also call back to LAMMPS
+using the same interface described here for wrapping LAMMPS.
+
 -------------------------------------------------------------------
 
 Once you have successfully wrapped LAMMPS, you can run the Python
-- 
GitLab


From 220bb4df5ec5b9cfeb098df82ab338c670b6ef76 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 17 Mar 2015 16:05:28 +0000
Subject: [PATCH 343/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13237
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html           |  16 +-
 doc/Manual.txt            |  14 +-
 doc/Section_commands.html | 117 ++++-----
 doc/Section_commands.txt  |  56 +++--
 doc/Section_packages.html |   1 +
 doc/Section_packages.txt  |   1 +
 doc/Section_python.html   | 276 ++++++++++++++++------
 doc/Section_python.txt    | 278 ++++++++++++++++------
 doc/Section_start.html    |  32 ++-
 doc/Section_start.txt     |  32 ++-
 doc/print.html            |  20 +-
 doc/print.txt             |  19 +-
 doc/python.html           | 485 ++++++++++++++++++++++++++++++++++++++
 doc/python.txt            | 477 +++++++++++++++++++++++++++++++++++++
 doc/variable.html         |  92 ++++++--
 doc/variable.txt          |  92 ++++++--
 16 files changed, 1694 insertions(+), 314 deletions(-)
 create mode 100644 doc/python.html
 create mode 100644 doc/python.txt

diff --git a/doc/Manual.html b/doc/Manual.html
index 5b7b88a9b3..d99c450e8f 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -245,17 +245,21 @@ it gives quick access to documentation for all LAMMPS commands.
 <BR></UL>
 <LI><A HREF = "Section_python.html">Python interface</A> 
 
-<UL>  11.1 <A HREF = "Section_python.html#py_1">Building LAMMPS as a shared library</A> 
+<UL>  11.1 <A HREF = "Section_python.html#py_1">Overview of running LAMMPS from Python</A> 
 <BR>
-  11.2 <A HREF = "Section_python.html#py_2">Installing the Python wrapper into Python</A> 
+  11.2 <A HREF = "Section_python.html#py_2">Overview of using Python from a LAMMPS script</A> 
 <BR>
-  11.3 <A HREF = "Section_python.html#py_3">Extending Python with MPI to run in parallel</A> 
+  11.3 <A HREF = "Section_python.html#py_3">Building LAMMPS as a shared library</A> 
 <BR>
-  11.4 <A HREF = "Section_python.html#py_4">Testing the Python-LAMMPS interface</A> 
+  11.4 <A HREF = "Section_python.html#py_4">Installing the Python wrapper into Python</A> 
 <BR>
-  11.5 <A HREF = "Section_python.html#py_5">Using LAMMPS from Python</A> 
+  11.5 <A HREF = "Section_python.html#py_5">Extending Python with MPI to run in parallel</A> 
 <BR>
-  11.6 <A HREF = "Section_python.html#py_6">Example Python scripts that use LAMMPS</A> 
+  11.6 <A HREF = "Section_python.html#py_6">Testing the Python-LAMMPS interface</A> 
+<BR>
+  11.7 <A HREF = "py_7">Using LAMMPS from Python</A> 
+<BR>
+  11.8 <A HREF = "py_8">Example Python scripts that use LAMMPS</A> 
 <BR></UL>
 <LI><A HREF = "Section_errors.html">Errors</A> 
 
diff --git a/doc/Manual.txt b/doc/Manual.txt
index ec157c4e29..833d166399 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -159,12 +159,14 @@ it gives quick access to documentation for all LAMMPS commands.
   10.14 "Variable options"_mod_14 :b
   10.15 "Submitting new features for inclusion in LAMMPS"_mod_15 :ule,b
 "Python interface"_Section_python.html :l
-  11.1 "Building LAMMPS as a shared library"_py_1 :ulb,b
-  11.2 "Installing the Python wrapper into Python"_py_2 :b
-  11.3 "Extending Python with MPI to run in parallel"_py_3 :b
-  11.4 "Testing the Python-LAMMPS interface"_py_4 :b
-  11.5 "Using LAMMPS from Python"_py_5 :b
-  11.6 "Example Python scripts that use LAMMPS"_py_6 :ule,b
+  11.1 "Overview of running LAMMPS from Python"_py_1 :ulb,b
+  11.2 "Overview of using Python from a LAMMPS script"_py_2 :b
+  11.3 "Building LAMMPS as a shared library"_py_3 :b
+  11.4 "Installing the Python wrapper into Python"_py_4 :b
+  11.5 "Extending Python with MPI to run in parallel"_py_5 :b
+  11.6 "Testing the Python-LAMMPS interface"_py_6 :b
+  11.7 "Using LAMMPS from Python"_py_7 :b
+  11.8 "Example Python scripts that use LAMMPS"_py_8 :ule,b
 "Errors"_Section_errors.html :l
   12.1 "Common problems"_err_1 :ulb,b
   12.2 "Reporting bugs"_err_2 :b
diff --git a/doc/Section_commands.html b/doc/Section_commands.html
index c4eb8747b6..d351a5353f 100644
--- a/doc/Section_commands.html
+++ b/doc/Section_commands.html
@@ -86,11 +86,12 @@ file names or user-chosen ID strings.
 </P>
 <P>Here is how each line in the input script is parsed by LAMMPS:
 </P>
-<P>(1) If the last printable character on the line is a "&" character
-(with no surrounding quotes), the command is assumed to continue on
-the next line.  The next line is concatenated to the previous line by
-removing the "&" character and newline.  This allows long commands to
-be continued across two or more lines.
+<P>(1) If the last printable character on the line is a "&" character,
+the command is assumed to continue on the next line.  The next line is
+concatenated to the previous line by removing the "&" character and
+line break.  This allows long commands to be continued across two or
+more lines.  See the discussion of triple quotes in (6) for how to
+continue a command across multiple line without using "&" characters.
 </P>
 <P>(2) All characters from the first "#" character onward are treated as
 comment and discarded.  See an exception in (6).  Note that a
@@ -136,9 +137,9 @@ variable X delete
 contain nested $ characters for other variables to substitute for.
 Thus you cannot do this:
 </P>
-<PRE>variable   a equal 2
-variable   b2 equal 4
-region     1 block ${b$a} 2 INF INF EDGE EDGE 
+<PRE>variable        a equal 2
+variable        b2 equal 4
+print           "B2 = ${b$a}" 
 </PRE>
 <P>Nor can you specify this $($x-1.0) for an immediate variable, but
 you could use $(v_x-1.0), since the latter is valid syntax for an
@@ -156,27 +157,38 @@ underscores, or punctuation characters.
 line are arguments.
 </P>
 <P>(6) If you want text with spaces to be treated as a single argument,
-it can be enclosed in either double or single quotes.  A long single
-argument enclosed in quotes can even span multiple lines if the "&"
-character is used, as described above.  E.g.
+it can be enclosed in either single or double or triple quotes.  A
+long single argument enclosed in single or double quotes can span
+multiple lines if the "&" character is used, as described above.  When
+the lines are concatenated together (and the "&" characters and line
+breaks removed), the text will become a single line.  If you want
+multiple lines of an argument to retain their line breaks, the text
+can be enclosed in triple quotes, in which case "&" characters are not
+needed.  For example:
 </P>
 <PRE>print "Volume = $v"
 print 'Volume = $v'
+if "$<I>steps</I> > 1000" then quit
 variable a string "red green blue &
                    purple orange cyan"
-if "$<I>steps</I> > 1000" then quit 
+print """
+System volume = $v
+System temperature = $t
+""" 
 </PRE>
-<P>The quotes are removed when the single argument is stored internally.
+<P>In each case, the single, double, or triple quotes are removed when
+the single argument they enclose is stored internally.
 </P>
-<P>See the <A HREF = "dump_modify.html">dump modify format</A> or <A HREF = "print.html">print</A> or
-<A HREF = "if.html">if</A> commands for examples.  A "#" or "$" character that is
-between quotes will not be treated as a comment indicator in (2) or
-substituted for as a variable in (3). 
+<P>See the <A HREF = "dump_modify.html">dump modify format</A>, <A HREF = "print.html">print</A>,
+<A HREF = "if.html">if</A>, and <A HREF = "python.html">python</A> commands for examples.
+</P>
+<P>A "#" or "$" character that is between quotes will not be treated as a
+comment indicator in (2) or substituted for as a variable in (3).
 </P>
 <P>IMPORTANT NOTE: If the argument is itself a command that requires a
 quoted argument (e.g. using a <A HREF = "print.html">print</A> command as part of an
-<A HREF = "if.html">if</A> or <A HREF = "run.html">run every</A> command), then the double and
-single quotes can be nested in the usual manner.  See the doc pages
+<A HREF = "if.html">if</A> or <A HREF = "run.html">run every</A> command), then single, double, or
+triple quotes can be nested in the usual manner.  See the doc pages
 for those commands for examples.  Only one of level of nesting is
 allowed, but that should be sufficient for most use cases.
 </P>
@@ -407,12 +419,12 @@ g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
 <TR ALIGN="center"><TD ><A HREF = "fix_nh.html">npt (co)</A></TD><TD ><A HREF = "fix_npt_asphere.html">npt/asphere (o)</A></TD><TD ><A HREF = "fix_npt_sphere.html">npt/sphere (o)</A></TD><TD ><A HREF = "fix_nve.html">nve (cko)</A></TD><TD ><A HREF = "fix_nve_asphere.html">nve/asphere</A></TD><TD ><A HREF = "fix_nve_asphere_noforce.html">nve/asphere/noforce</A></TD><TD ><A HREF = "fix_nve_body.html">nve/body</A></TD><TD ><A HREF = "fix_nve_limit.html">nve/limit</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "fix_nve_line.html">nve/line</A></TD><TD ><A HREF = "fix_nve_noforce.html">nve/noforce</A></TD><TD ><A HREF = "fix_nve_sphere.html">nve/sphere (o)</A></TD><TD ><A HREF = "fix_nve_tri.html">nve/tri</A></TD><TD ><A HREF = "fix_nh.html">nvt (co)</A></TD><TD ><A HREF = "fix_nvt_asphere.html">nvt/asphere (o)</A></TD><TD ><A HREF = "fix_nvt_sllod.html">nvt/sllod (o)</A></TD><TD ><A HREF = "fix_nvt_sphere.html">nvt/sphere (o)</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "fix_oneway.html">oneway</A></TD><TD ><A HREF = "fix_orient_fcc.html">orient/fcc</A></TD><TD ><A HREF = "fix_planeforce.html">planeforce</A></TD><TD ><A HREF = "fix_poems.html">poems</A></TD><TD ><A HREF = "fix_pour.html">pour</A></TD><TD ><A HREF = "fix_press_berendsen.html">press/berendsen</A></TD><TD ><A HREF = "fix_print.html">print</A></TD><TD ><A HREF = "fix_property_atom.html">property/atom</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_qeq_comb.html">qeq/comb (o)</A></TD><TD ><A HREF = "fix_qeq.html">qeq/dynamic</A></TD><TD ><A HREF = "fix_qeq.html">qeq/point</A></TD><TD ><A HREF = "fix_qeq.html">qeq/shielded</A></TD><TD ><A HREF = "fix_qeq.html">qeq/slater</A></TD><TD ><A HREF = "fix_shake.html">rattle</A></TD><TD ><A HREF = "fix_reax_bonds.html">reax/bonds</A></TD><TD ><A HREF = "fix_recenter.html">recenter</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_restrain.html">restrain</A></TD><TD ><A HREF = "fix_rigid.html">rigid (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nph (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/npt (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nve (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nvt (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small/nph</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_rigid.html">rigid/small/npt</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small/nve</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small/nvt</A></TD><TD ><A HREF = "fix_setforce.html">setforce (c)</A></TD><TD ><A HREF = "fix_shake.html">shake (c)</A></TD><TD ><A HREF = "fix_spring.html">spring</A></TD><TD ><A HREF = "fix_spring_rg.html">spring/rg</A></TD><TD ><A HREF = "fix_spring_self.html">spring/self</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_srd.html">srd</A></TD><TD ><A HREF = "fix_store_force.html">store/force</A></TD><TD ><A HREF = "fix_store_state.html">store/state</A></TD><TD ><A HREF = "fix_temp_berendsen.html">temp/berendsen (c)</A></TD><TD ><A HREF = "fix_temp_csvr.html">temp/csvr</A></TD><TD ><A HREF = "fix_temp_rescale.html">temp/rescale (c)</A></TD><TD ><A HREF = "fix_tfmc.html">tfmc</A></TD><TD ><A HREF = "fix_thermal_conductivity.html">thermal/conductivity</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_tmd.html">tmd</A></TD><TD ><A HREF = "fix_ttm.html">ttm</A></TD><TD ><A HREF = "fix_tune_kspace.html">tune/kspace</A></TD><TD ><A HREF = "fix_vector.html">vector</A></TD><TD ><A HREF = "fix_viscosity.html">viscosity</A></TD><TD ><A HREF = "fix_viscous.html">viscous (c)</A></TD><TD ><A HREF = "fix_wall.html">wall/colloid</A></TD><TD ><A HREF = "fix_wall_gran.html">wall/gran</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_wall.html">wall/harmonic</A></TD><TD ><A HREF = "fix_wall.html">wall/lj1043</A></TD><TD ><A HREF = "fix_wall.html">wall/lj126</A></TD><TD ><A HREF = "fix_wall.html">wall/lj93</A></TD><TD ><A HREF = "fix_wall_piston.html">wall/piston</A></TD><TD ><A HREF = "fix_wall_reflect.html">wall/reflect</A></TD><TD ><A HREF = "fix_wall_region.html">wall/region</A></TD><TD ><A HREF = "fix_wall_srd.html">wall/srd</A> 
+<TR ALIGN="center"><TD ><A HREF = "fix_qeq_comb.html">qeq/comb (o)</A></TD><TD ><A HREF = "fix_qeq.html">qeq/dynamic</A></TD><TD ><A HREF = "fix_qeq.html">qeq/point</A></TD><TD ><A HREF = "fix_qeq.html">qeq/shielded</A></TD><TD ><A HREF = "fix_qeq.html">qeq/slater</A></TD><TD ><A HREF = "fix_reax_bonds.html">reax/bonds</A></TD><TD ><A HREF = "fix_recenter.html">recenter</A></TD><TD ><A HREF = "fix_restrain.html">restrain</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_rigid.html">rigid (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nph (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/npt (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nve (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nvt (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small/nph</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small/npt</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_rigid.html">rigid/small/nve</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small/nvt</A></TD><TD ><A HREF = "fix_setforce.html">setforce (c)</A></TD><TD ><A HREF = "fix_shake.html">shake (c)</A></TD><TD ><A HREF = "fix_spring.html">spring</A></TD><TD ><A HREF = "fix_spring_rg.html">spring/rg</A></TD><TD ><A HREF = "fix_spring_self.html">spring/self</A></TD><TD ><A HREF = "fix_srd.html">srd</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_store_force.html">store/force</A></TD><TD ><A HREF = "fix_store_state.html">store/state</A></TD><TD ><A HREF = "fix_temp_berendsen.html">temp/berendsen (c)</A></TD><TD ><A HREF = "fix_temp_csvr.html">temp/csvr</A></TD><TD ><A HREF = "fix_temp_rescale.html">temp/rescale (c)</A></TD><TD ><A HREF = "fix_tfmc.html">tfmc</A></TD><TD ><A HREF = "fix_thermal_conductivity.html">thermal/conductivity</A></TD><TD ><A HREF = "fix_tmd.html">tmd</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_ttm.html">ttm</A></TD><TD ><A HREF = "fix_tune_kspace.html">tune/kspace</A></TD><TD ><A HREF = "fix_vector.html">vector</A></TD><TD ><A HREF = "fix_viscosity.html">viscosity</A></TD><TD ><A HREF = "fix_viscous.html">viscous (c)</A></TD><TD ><A HREF = "fix_wall.html">wall/colloid</A></TD><TD ><A HREF = "fix_wall_gran.html">wall/gran</A></TD><TD ><A HREF = "fix_wall.html">wall/harmonic</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_wall.html">wall/lj1043</A></TD><TD ><A HREF = "fix_wall.html">wall/lj126</A></TD><TD ><A HREF = "fix_wall.html">wall/lj93</A></TD><TD ><A HREF = "fix_wall_piston.html">wall/piston</A></TD><TD ><A HREF = "fix_wall_reflect.html">wall/reflect</A></TD><TD ><A HREF = "fix_wall_region.html">wall/region</A></TD><TD ><A HREF = "fix_wall_srd.html">wall/srd</A> 
 </TD></TR></TABLE></DIV>
 
 <P>These are additional fix styles in USER packages, which can be used if
@@ -449,9 +461,9 @@ KOKKOS, o = USER-OMP, t = OPT.
 <TR ALIGN="center"><TD ><A HREF = "compute_msd_chunk.html">msd/chunk</A></TD><TD ><A HREF = "compute_msd_nongauss.html">msd/nongauss</A></TD><TD ><A HREF = "compute_pair.html">pair</A></TD><TD ><A HREF = "compute_pair_local.html">pair/local</A></TD><TD ><A HREF = "compute_pe.html">pe (c)</A></TD><TD ><A HREF = "compute_pe_atom.html">pe/atom</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "compute_plasticity_atom.html">plasticity/atom</A></TD><TD ><A HREF = "compute_pressure.html">pressure (c)</A></TD><TD ><A HREF = "compute_property_atom.html">property/atom</A></TD><TD ><A HREF = "compute_property_local.html">property/local</A></TD><TD ><A HREF = "compute_property_chunk.html">property/chunk</A></TD><TD ><A HREF = "compute_rdf.html">rdf</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "compute_reduce.html">reduce</A></TD><TD ><A HREF = "compute_reduce.html">reduce/region</A></TD><TD ><A HREF = "compute_slice.html">slice</A></TD><TD ><A HREF = "compute_sna.html">sna/atom</A></TD><TD ><A HREF = "compute_sna.html">snad/atom</A></TD><TD ><A HREF = "compute_sna.html">snav/atom</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "compute_stress_atom.html">stress/atom</A></TD><TD ><A HREF = "compute_temp.html">temp (c)</A></TD><TD ><A HREF = "compute_temp_asphere.html">temp/asphere</A></TD><TD ><A HREF = "compute_temp_com.html">temp/com</A></TD><TD ><A HREF = "compute_temp_chunk.html">temp/chunk</A></TD><TD ><A HREF = "compute_temp_cs.html">temp/cs</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "compute_temp_deform.html">temp/deform</A></TD><TD ><A HREF = "compute_temp_partial.html">temp/partial (c)</A></TD><TD ><A HREF = "compute_temp_profile.html">temp/profile</A></TD><TD ><A HREF = "compute_temp_ramp.html">temp/ramp</A></TD><TD ><A HREF = "compute_temp_region.html">temp/region</A></TD><TD ><A HREF = "compute_temp_sphere.html">temp/sphere</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "compute_ti.html">ti</A></TD><TD ><A HREF = "compute_torque_chunk.html">torque/chunk</A></TD><TD ><A HREF = "compute_vacf.html">vacf</A></TD><TD ><A HREF = "compute_vcm_chunk.html">vcm/chunk</A></TD><TD ><A HREF = "compute_voronoi_atom.html">voronoi/atom</A> 
+<TR ALIGN="center"><TD ><A HREF = "compute_stress_atom.html">stress/atom</A></TD><TD ><A HREF = "compute_temp.html">temp (c)</A></TD><TD ><A HREF = "compute_temp_asphere.html">temp/asphere</A></TD><TD ><A HREF = "compute_temp_com.html">temp/com</A></TD><TD ><A HREF = "compute_temp_chunk.html">temp/chunk</A></TD><TD ><A HREF = "compute_temp_deform.html">temp/deform</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "compute_temp_partial.html">temp/partial (c)</A></TD><TD ><A HREF = "compute_temp_profile.html">temp/profile</A></TD><TD ><A HREF = "compute_temp_ramp.html">temp/ramp</A></TD><TD ><A HREF = "compute_temp_region.html">temp/region</A></TD><TD ><A HREF = "compute_temp_sphere.html">temp/sphere</A></TD><TD ><A HREF = "compute_ti.html">ti</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "compute_torque_chunk.html">torque/chunk</A></TD><TD ><A HREF = "compute_vacf.html">vacf</A></TD><TD ><A HREF = "compute_vcm_chunk.html">vcm/chunk</A></TD><TD ><A HREF = "compute_voronoi_atom.html">voronoi/atom</A> 
 </TD></TR></TABLE></DIV>
 
 <P>These are additional compute styles in USER packages, which can be
@@ -478,31 +490,30 @@ KOKKOS, o = USER-OMP, t = OPT.
 <DIV ALIGN=center><TABLE  BORDER=1 >
 <TR ALIGN="center"><TD ><A HREF = "pair_none.html">none</A></TD><TD ><A HREF = "pair_hybrid.html">hybrid</A></TD><TD ><A HREF = "pair_hybrid.html">hybrid/overlay</A></TD><TD ><A HREF = "pair_adp.html">adp (o)</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "pair_airebo.html">airebo (o)</A></TD><TD ><A HREF = "pair_beck.html">beck (go)</A></TD><TD ><A HREF = "pair_body.html">body</A></TD><TD ><A HREF = "pair_bop.html">bop</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_born.html">born (go)</A></TD><TD ><A HREF = "pair_born.html">born/coul/long (cgo)</A></TD><TD ><A HREF = "pair_cs.html">born/coul/long/cs</A></TD><TD ><A HREF = "pair_born.html">born/coul/msm (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_born.html">born/coul/wolf (go)</A></TD><TD ><A HREF = "pair_brownian.html">brownian (o)</A></TD><TD ><A HREF = "pair_brownian.html">brownian/poly (o)</A></TD><TD ><A HREF = "pair_buck.html">buck (cgko)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_buck.html">buck/coul/cut (cgo)</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/long (cgo)</A></TD><TD ><A HREF = "pair_cs.html">buck/coul/long/cs</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/msm (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_buck_long.html">buck/long/coul/long (o)</A></TD><TD ><A HREF = "pair_colloid.html">colloid (go)</A></TD><TD ><A HREF = "pair_comb.html">comb (o)</A></TD><TD ><A HREF = "pair_comb.html">comb3</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/cut (gko)</A></TD><TD ><A HREF = "pair_coul.html">coul/debye (go)</A></TD><TD ><A HREF = "pair_coul.html">coul/dsf (gko)</A></TD><TD ><A HREF = "pair_coul.html">coul/long (go)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/msm</A></TD><TD ><A HREF = "pair_coul.html">coul/streitz</A></TD><TD ><A HREF = "pair_coul.html">coul/wolf (ko)</A></TD><TD ><A HREF = "pair_dpd.html">dpd (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_dpd.html">dpd/tstat (o)</A></TD><TD ><A HREF = "pair_dsmc.html">dsmc</A></TD><TD ><A HREF = "pair_eam.html">eam (cgkot)</A></TD><TD ><A HREF = "pair_eam.html">eam/alloy (cgot)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam/fs (cgot)</A></TD><TD ><A HREF = "pair_eim.html">eim (o)</A></TD><TD ><A HREF = "pair_gauss.html">gauss (go)</A></TD><TD ><A HREF = "pair_gayberne.html">gayberne (gio)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_gran.html">gran/hertz/history (o)</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke (co)</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke/history (o)</A></TD><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/lj (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/morse (o)</A></TD><TD ><A HREF = "pair_kim.html">kim</A></TD><TD ><A HREF = "pair_lcbop.html">lcbop</A></TD><TD ><A HREF = "pair_line_lj.html">line/lj (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm (co)</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/implicit (co)</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long (cgio)</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/msm</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_class2.html">lj/class2 (cgo)</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/cut (co)</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/long (cgo)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut (cgikot)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut (cgko)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/debye (cgo)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/dsf (go)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long (cgikot)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/msm (go)</A></TD><TD ><A HREF = "pair_dipole.html">lj/cut/dipole/cut (go)</A></TD><TD ><A HREF = "pair_dipole.html">lj/cut/dipole/long</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/tip4p/cut (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/tip4p/long (ot)</A></TD><TD ><A HREF = "pair_lj_expand.html">lj/expand (cgo)</A></TD><TD ><A HREF = "pair_gromacs.html">lj/gromacs (cgo)</A></TD><TD ><A HREF = "pair_gromacs.html">lj/gromacs/coul/gromacs (co)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_lj_long.html">lj/long/coul/long (o)</A></TD><TD ><A HREF = "pair_dipole.html">lj/long/dipole/long</A></TD><TD ><A HREF = "pair_lj_long.html">lj/long/tip4p/long</A></TD><TD ><A HREF = "pair_lj_smooth.html">lj/smooth (co)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_lj_smooth_linear.html">lj/smooth/linear (o)</A></TD><TD ><A HREF = "pair_lj96.html">lj96/cut (cgo)</A></TD><TD ><A HREF = "pair_lubricate.html">lubricate (o)</A></TD><TD ><A HREF = "pair_lubricate.html">lubricate/poly (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_lubricateU.html">lubricateU</A></TD><TD ><A HREF = "pair_lubricateU.html">lubricateU/poly</A></TD><TD ><A HREF = "pair_meam.html">meam (o)</A></TD><TD ><A HREF = "pair_mie.html">mie/cut (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_morse.html">morse (cgot)</A></TD><TD ><A HREF = "pair_nb3b_harmonic.html">nb3b/harmonic (o)</A></TD><TD ><A HREF = "pair_nm.html">nm/cut (o)</A></TD><TD ><A HREF = "pair_nm.html">nm/cut/coul/cut (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_nm.html">nm/cut/coul/long (o)</A></TD><TD ><A HREF = "pair_peri.html">peri/eps</A></TD><TD ><A HREF = "pair_peri.html">peri/lps (o)</A></TD><TD ><A HREF = "pair_peri.html">peri/pmb (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_peri.html">peri/ves</A></TD><TD ><A HREF = "pair_reax.html">reax</A></TD><TD ><A HREF = "pair_airebo.html">rebo (o)</A></TD><TD ><A HREF = "pair_resquared.html">resquared (go)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_snap.html">snap</A></TD><TD ><A HREF = "pair_soft.html">soft (go)</A></TD><TD ><A HREF = "pair_sw.html">sw (cgio)</A></TD><TD ><A HREF = "pair_table.html">table (gko)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_tersoff.html">tersoff (co)</A></TD><TD ><A HREF = "pair_tersoff_mod.html">tersoff/mod (o)</A></TD><TD ><A HREF = "pair_tersoff_zbl.html">tersoff/zbl (o)</A></TD><TD ><A HREF = "pair_coul.html">tip4p/cut (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">tip4p/long (o)</A></TD><TD ><A HREF = "pair_tri_lj.html">tri/lj (o)</A></TD><TD ><A HREF = "pair_yukawa.html">yukawa (go)</A></TD><TD ><A HREF = "pair_yukawa_colloid.html">yukawa/colloid (go)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_zbl.html">zbl (o)</A> 
+<TR ALIGN="center"><TD ><A HREF = "pair_born.html">born (go)</A></TD><TD ><A HREF = "pair_born.html">born/coul/long (cgo)</A></TD><TD ><A HREF = "pair_born.html">born/coul/msm (o)</A></TD><TD ><A HREF = "pair_born.html">born/coul/wolf (go)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_brownian.html">brownian (o)</A></TD><TD ><A HREF = "pair_brownian.html">brownian/poly (o)</A></TD><TD ><A HREF = "pair_buck.html">buck (cgko)</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/cut (cgo)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_buck.html">buck/coul/long (cgo)</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/msm (o)</A></TD><TD ><A HREF = "pair_buck_long.html">buck/long/coul/long (o)</A></TD><TD ><A HREF = "pair_colloid.html">colloid (go)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_comb.html">comb (o)</A></TD><TD ><A HREF = "pair_comb.html">comb3</A></TD><TD ><A HREF = "pair_coul.html">coul/cut (gko)</A></TD><TD ><A HREF = "pair_coul.html">coul/debye (go)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/dsf (gko)</A></TD><TD ><A HREF = "pair_coul.html">coul/long (go)</A></TD><TD ><A HREF = "pair_coul.html">coul/msm</A></TD><TD ><A HREF = "pair_coul.html">coul/streitz</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/wolf (ko)</A></TD><TD ><A HREF = "pair_dpd.html">dpd (o)</A></TD><TD ><A HREF = "pair_dpd.html">dpd/tstat (o)</A></TD><TD ><A HREF = "pair_dsmc.html">dsmc</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam (cgkot)</A></TD><TD ><A HREF = "pair_eam.html">eam/alloy (cgot)</A></TD><TD ><A HREF = "pair_eam.html">eam/fs (cgot)</A></TD><TD ><A HREF = "pair_eim.html">eim (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_gauss.html">gauss (go)</A></TD><TD ><A HREF = "pair_gayberne.html">gayberne (gio)</A></TD><TD ><A HREF = "pair_gran.html">gran/hertz/history (o)</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke (co)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_gran.html">gran/hooke/history (o)</A></TD><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/lj (o)</A></TD><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/morse (o)</A></TD><TD ><A HREF = "pair_kim.html">kim</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_lcbop.html">lcbop</A></TD><TD ><A HREF = "pair_line_lj.html">line/lj (o)</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm (co)</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/implicit (co)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long (cgio)</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/msm</A></TD><TD ><A HREF = "pair_class2.html">lj/class2 (cgo)</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/cut (co)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_class2.html">lj/class2/coul/long (cgo)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut (cgikot)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut (cgko)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/debye (cgo)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/dsf (go)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long (cgikot)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/msm (go)</A></TD><TD ><A HREF = "pair_dipole.html">lj/cut/dipole/cut (go)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_dipole.html">lj/cut/dipole/long</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/tip4p/cut (o)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/tip4p/long (ot)</A></TD><TD ><A HREF = "pair_lj_expand.html">lj/expand (cgo)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_gromacs.html">lj/gromacs (cgo)</A></TD><TD ><A HREF = "pair_gromacs.html">lj/gromacs/coul/gromacs (co)</A></TD><TD ><A HREF = "pair_lj_long.html">lj/long/coul/long (o)</A></TD><TD ><A HREF = "pair_dipole.html">lj/long/dipole/long</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_lj_long.html">lj/long/tip4p/long</A></TD><TD ><A HREF = "pair_lj_smooth.html">lj/smooth (co)</A></TD><TD ><A HREF = "pair_lj_smooth_linear.html">lj/smooth/linear (o)</A></TD><TD ><A HREF = "pair_lj96.html">lj96/cut (cgo)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_lubricate.html">lubricate (o)</A></TD><TD ><A HREF = "pair_lubricate.html">lubricate/poly (o)</A></TD><TD ><A HREF = "pair_lubricateU.html">lubricateU</A></TD><TD ><A HREF = "pair_lubricateU.html">lubricateU/poly</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_meam.html">meam (o)</A></TD><TD ><A HREF = "pair_mie.html">mie/cut (o)</A></TD><TD ><A HREF = "pair_morse.html">morse (cgot)</A></TD><TD ><A HREF = "pair_nb3b_harmonic.html">nb3b/harmonic (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_nm.html">nm/cut (o)</A></TD><TD ><A HREF = "pair_nm.html">nm/cut/coul/cut (o)</A></TD><TD ><A HREF = "pair_nm.html">nm/cut/coul/long (o)</A></TD><TD ><A HREF = "pair_peri.html">peri/eps</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_peri.html">peri/lps (o)</A></TD><TD ><A HREF = "pair_peri.html">peri/pmb (o)</A></TD><TD ><A HREF = "pair_peri.html">peri/ves</A></TD><TD ><A HREF = "pair_reax.html">reax</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_airebo.html">rebo (o)</A></TD><TD ><A HREF = "pair_resquared.html">resquared (go)</A></TD><TD ><A HREF = "pair_snap.html">snap</A></TD><TD ><A HREF = "pair_soft.html">soft (go)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_sw.html">sw (cgo)</A></TD><TD ><A HREF = "pair_table.html">table (gko)</A></TD><TD ><A HREF = "pair_tersoff.html">tersoff (co)</A></TD><TD ><A HREF = "pair_tersoff_mod.html">tersoff/mod (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_tersoff_zbl.html">tersoff/zbl (o)</A></TD><TD ><A HREF = "pair_coul.html">tip4p/cut (o)</A></TD><TD ><A HREF = "pair_coul.html">tip4p/long (o)</A></TD><TD ><A HREF = "pair_tri_lj.html">tri/lj (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_yukawa.html">yukawa (go)</A></TD><TD ><A HREF = "pair_yukawa_colloid.html">yukawa/colloid (go)</A></TD><TD ><A HREF = "pair_zbl.html">zbl (o)</A> 
 </TD></TR></TABLE></DIV>
 
 <P>These are additional pair styles in USER packages, which can be used
diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt
index c6d4b3d655..95fa426074 100644
--- a/doc/Section_commands.txt
+++ b/doc/Section_commands.txt
@@ -82,11 +82,12 @@ file names or user-chosen ID strings.
 
 Here is how each line in the input script is parsed by LAMMPS:
 
-(1) If the last printable character on the line is a "&" character
-(with no surrounding quotes), the command is assumed to continue on
-the next line.  The next line is concatenated to the previous line by
-removing the "&" character and newline.  This allows long commands to
-be continued across two or more lines.
+(1) If the last printable character on the line is a "&" character,
+the command is assumed to continue on the next line.  The next line is
+concatenated to the previous line by removing the "&" character and
+line break.  This allows long commands to be continued across two or
+more lines.  See the discussion of triple quotes in (6) for how to
+continue a command across multiple line without using "&" characters.
 
 (2) All characters from the first "#" character onward are treated as
 comment and discarded.  See an exception in (6).  Note that a
@@ -132,9 +133,9 @@ Note that neither the curly-bracket or immediate form of variables can
 contain nested $ characters for other variables to substitute for.
 Thus you cannot do this:
 
-variable   a equal 2
-variable   b2 equal 4
-region     1 block $\{b$a\} 2 INF INF EDGE EDGE :pre
+variable        a equal 2
+variable        b2 equal 4
+print           "B2 = $\{b$a\}" :pre
 
 Nor can you specify this $($x-1.0) for an immediate variable, but
 you could use $(v_x-1.0), since the latter is valid syntax for an
@@ -152,27 +153,38 @@ underscores, or punctuation characters.
 line are arguments.
 
 (6) If you want text with spaces to be treated as a single argument,
-it can be enclosed in either double or single quotes.  A long single
-argument enclosed in quotes can even span multiple lines if the "&"
-character is used, as described above.  E.g.
+it can be enclosed in either single or double or triple quotes.  A
+long single argument enclosed in single or double quotes can span
+multiple lines if the "&" character is used, as described above.  When
+the lines are concatenated together (and the "&" characters and line
+breaks removed), the text will become a single line.  If you want
+multiple lines of an argument to retain their line breaks, the text
+can be enclosed in triple quotes, in which case "&" characters are not
+needed.  For example:
 
 print "Volume = $v"
 print 'Volume = $v'
+if "${steps} > 1000" then quit
 variable a string "red green blue &
                    purple orange cyan"
-if "${steps} > 1000" then quit :pre
+print """
+System volume = $v
+System temperature = $t
+""" :pre
 
-The quotes are removed when the single argument is stored internally.
+In each case, the single, double, or triple quotes are removed when
+the single argument they enclose is stored internally.
 
-See the "dump modify format"_dump_modify.html or "print"_print.html or
-"if"_if.html commands for examples.  A "#" or "$" character that is
-between quotes will not be treated as a comment indicator in (2) or
-substituted for as a variable in (3). 
+See the "dump modify format"_dump_modify.html, "print"_print.html,
+"if"_if.html, and "python"_python.html commands for examples.
+
+A "#" or "$" character that is between quotes will not be treated as a
+comment indicator in (2) or substituted for as a variable in (3).
 
 IMPORTANT NOTE: If the argument is itself a command that requires a
 quoted argument (e.g. using a "print"_print.html command as part of an
-"if"_if.html or "run every"_run.html command), then the double and
-single quotes can be nested in the usual manner.  See the doc pages
+"if"_if.html or "run every"_run.html command), then single, double, or
+triple quotes can be nested in the usual manner.  See the doc pages
 for those commands for examples.  Only one of level of nesting is
 allowed, but that should be sufficient for most use cases.
 
@@ -535,7 +547,6 @@ g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
 "qeq/point"_fix_qeq.html,
 "qeq/shielded"_fix_qeq.html,
 "qeq/slater"_fix_qeq.html,
-"rattle"_fix_shake.html,
 "reax/bonds"_fix_reax_bonds.html,
 "recenter"_fix_recenter.html,
 "restrain"_fix_restrain.html,
@@ -681,7 +692,6 @@ KOKKOS, o = USER-OMP, t = OPT.
 "temp/asphere"_compute_temp_asphere.html,
 "temp/com"_compute_temp_com.html,
 "temp/chunk"_compute_temp_chunk.html,
-"temp/cs"_compute_temp_cs.html,
 "temp/deform"_compute_temp_deform.html,
 "temp/partial (c)"_compute_temp_partial.html,
 "temp/profile"_compute_temp_profile.html,
@@ -733,7 +743,6 @@ KOKKOS, o = USER-OMP, t = OPT.
 "bop"_pair_bop.html,
 "born (go)"_pair_born.html,
 "born/coul/long (cgo)"_pair_born.html,
-"born/coul/long/cs"_pair_cs.html,
 "born/coul/msm (o)"_pair_born.html,
 "born/coul/wolf (go)"_pair_born.html,
 "brownian (o)"_pair_brownian.html,
@@ -741,7 +750,6 @@ KOKKOS, o = USER-OMP, t = OPT.
 "buck (cgko)"_pair_buck.html,
 "buck/coul/cut (cgo)"_pair_buck.html,
 "buck/coul/long (cgo)"_pair_buck.html,
-"buck/coul/long/cs"_pair_cs.html,
 "buck/coul/msm (o)"_pair_buck.html,
 "buck/long/coul/long (o)"_pair_buck_long.html,
 "colloid (go)"_pair_colloid.html,
@@ -817,7 +825,7 @@ KOKKOS, o = USER-OMP, t = OPT.
 "resquared (go)"_pair_resquared.html,
 "snap"_pair_snap.html,
 "soft (go)"_pair_soft.html,
-"sw (cgio)"_pair_sw.html,
+"sw (cgo)"_pair_sw.html,
 "table (gko)"_pair_table.html,
 "tersoff (co)"_pair_tersoff.html,
 "tersoff/mod (o)"_pair_tersoff_mod.html,
diff --git a/doc/Section_packages.html b/doc/Section_packages.html
index 4a8cf7da40..39d5e69af4 100644
--- a/doc/Section_packages.html
+++ b/doc/Section_packages.html
@@ -63,6 +63,7 @@ packages, more details are provided.
 <TR ALIGN="center"><TD >OPT</TD><TD > optimized pair styles</TD><TD > Fischer & Richie & Natoli (2)</TD><TD > <A HREF = "accelerate_opt.html">Section accelerate</A></TD><TD > -</TD><TD > -</TD></TR>
 <TR ALIGN="center"><TD >PERI</TD><TD > Peridynamics models</TD><TD > Mike Parks (Sandia)</TD><TD > <A HREF = "pair_peri.html">pair_style peri</A></TD><TD > peri</TD><TD > -</TD></TR>
 <TR ALIGN="center"><TD >POEMS</TD><TD > coupled rigid body motion</TD><TD > Rudra Mukherjee (JPL)</TD><TD > <A HREF = "fix_poems.html">fix poems</A></TD><TD > rigid</TD><TD > lib/poems</TD></TR>
+<TR ALIGN="center"><TD >PYTHON</TD><TD > embed Python code in an input script</TD><TD > -</TD><TD > <A HREF = "python.html">python</A></TD><TD > python</TD><TD > lib/python</TD></TR>
 <TR ALIGN="center"><TD >REAX</TD><TD > ReaxFF potential</TD><TD > Aidan Thompson (Sandia)</TD><TD > <A HREF = "pair_reax.html">pair_style reax</A></TD><TD > reax</TD><TD >  lib/reax</TD></TR>
 <TR ALIGN="center"><TD >REPLICA</TD><TD > multi-replica methods</TD><TD > -</TD><TD > <A HREF = "Section_howto.html#howto_5">Section_howto 6.5</A></TD><TD > tad</TD><TD > -</TD></TR>
 <TR ALIGN="center"><TD >RIGID</TD><TD > rigid bodies</TD><TD > -</TD><TD > <A HREF = "fix_rigid.html">fix rigid</A></TD><TD > rigid</TD><TD > -</TD></TR>
diff --git a/doc/Section_packages.txt b/doc/Section_packages.txt
index a38931ac7d..38671c1a47 100644
--- a/doc/Section_packages.txt
+++ b/doc/Section_packages.txt
@@ -58,6 +58,7 @@ MOLECULE, molecular system force fields, -, "Section_howto 6.3"_Section_howto.ht
 OPT, optimized pair styles, Fischer & Richie & Natoli (2), "Section accelerate"_accelerate_opt.html, -, -
 PERI, Peridynamics models, Mike Parks (Sandia), "pair_style peri"_pair_peri.html, peri, -
 POEMS, coupled rigid body motion, Rudra Mukherjee (JPL), "fix poems"_fix_poems.html, rigid, lib/poems
+PYTHON, embed Python code in an input script, -, "python"_python.html, python, lib/python
 REAX, ReaxFF potential, Aidan Thompson (Sandia), "pair_style reax"_pair_reax.html, reax,  lib/reax
 REPLICA, multi-replica methods, -, "Section_howto 6.5"_Section_howto.html#howto_5, tad, -
 RIGID, rigid bodies, -, "fix rigid"_fix_rigid.html, rigid, -
diff --git a/doc/Section_python.html b/doc/Section_python.html
index 4b0d737b4f..705538c9a4 100644
--- a/doc/Section_python.html
+++ b/doc/Section_python.html
@@ -11,61 +11,98 @@
 
 <H3>11. Python interface to LAMMPS 
 </H3>
-<P>This section describes how to build and use LAMMPS via a Python
-interface.
-</P>
-<UL><LI>11.1 <A HREF = "#py_1">Building LAMMPS as a shared library</A>
-<LI>11.2 <A HREF = "#py_2">Installing the Python wrapper into Python</A>
-<LI>11.3 <A HREF = "#py_3">Extending Python with MPI to run in parallel</A>
-<LI>11.4 <A HREF = "#py_4">Testing the Python-LAMMPS interface</A>
-<LI>11.5 <A HREF = "#py_5">Using LAMMPS from Python</A>
-<LI>11.6 <A HREF = "#py_6">Example Python scripts that use LAMMPS</A> 
+<P>LAMMPS can work together with Python in two ways.  First, Python can
+wrap LAMMPS through the <A HREF = "Section_howto.html#howto_19">LAMMPS library
+interface</A>, so that a Python script can
+create one or more instances of LAMMPS and launch one or more
+simulations.  In Python lingo, this is "extending" Python with LAMMPS.
+</P>
+<P>Second, LAMMPS can use the Python interpreter, so that a LAMMPS input
+script can invoke Python code, and pass information back-and-forth
+between the input script and Python functions you write.  The Python
+code can also callback to LAMMPS to query or change its attributes.
+In Python lingo, this is "embedding" Python in LAMMPS.
+</P>
+<P>This section describes how to do both.
+</P>
+<UL><LI>11.1 <A HREF = "#py_1">Overview of running LAMMPS from Python</A>
+<LI>11.2 <A HREF = "#py_2">Overview of using Python from a LAMMPS script</A> 
+<LI>11.3 <A HREF = "#py_3">Building LAMMPS as a shared library</A>
+<LI>11.4 <A HREF = "#py_4">Installing the Python wrapper into Python</A>
+<LI>11.5 <A HREF = "#py_5">Extending Python with MPI to run in parallel</A>
+<LI>11.6 <A HREF = "#py_6">Testing the Python-LAMMPS interface</A>
+<LI>11.7 <A HREF = "#py_7">Using LAMMPS from Python</A>
+<LI>11.8 <A HREF = "#py_8">Example Python scripts that use LAMMPS</A> 
 </UL>
-<P>The LAMMPS distribution includes the file python/lammps.py which wraps
-the library interface to LAMMPS.  This file makes it is possible to
-run LAMMPS, invoke LAMMPS commands or give it an input script, extract
-LAMMPS results, an modify internal LAMMPS variables, either from a
-Python script or interactively from a Python prompt.  You can do the
-former in serial or parallel.  Running Python interactively in
-parallel does not generally work, unless you have a package installed
-that extends your Python to enable multiple instances of Python to
-read what you type.
-</P>
-<P><A HREF = "http://www.python.org">Python</A> is a powerful scripting and programming
-language which can be used to wrap software like LAMMPS and other
-packages.  It can be used to glue multiple pieces of software
-together, e.g. to run a coupled or multiscale model.  See <A HREF = "Section_howto.html#howto_10">Section
-section</A> of the manual and the couple
-directory of the distribution for more ideas about coupling LAMMPS to
-other codes.  See <A HREF = "Section_start.html#start_5">Section_start 4</A> about
-how to build LAMMPS as a library, and <A HREF = "Section_howto.html#howto_19">Section_howto
-19</A> for a description of the library
-interface provided in src/library.cpp and src/library.h and how to
-extend it for your needs.  As described below, that interface is what
-is exposed to Python.  It is designed to be easy to add functions to.
-This can easily extend the Python inteface as well.  See details
-below.
-</P>
-<P>By using the Python interface, LAMMPS can also be coupled with a GUI
-or other visualization tools that display graphs or animations in real
-time as LAMMPS runs.  Examples of such scripts are inlcluded in the
-python directory.
-</P>
-<P>Two advantages of using Python are how concise the language is, and
-that it can be run interactively, enabling rapid development and
-debugging of programs.  If you use it to mostly invoke costly
-operations within LAMMPS, such as running a simulation for a
+<P>If you are not familiar with it, <A HREF = "http://www.python.org">Python</A> is a
+powerful scripting and programming language which can essentially do
+anything that faster, lower-level languages like C or C++ can do, but
+typically with much fewer lines of code.  When used in embedded mode,
+Python can perform operations that the simplistic LAMMPS input script
+syntax cannot.  Python can be also be used as a "glue" language to
+drive a program through its library interface, or to hook multiple
+pieces of software together, such as a simulation package plus a
+visualization package, or to run a coupled multiscale or multiphysics
+model.
+</P>
+<P>See <A HREF = "Section_howto.html#howto_10">Section_howto 10</A> of the manual and
+the couple directory of the distribution for more ideas about coupling
+LAMMPS to other codes.  See <A HREF = "Section_howto.html#howto_19">Section_howto
+19</A> for a description of the LAMMPS
+library interface provided in src/library.cpp and src/library.h, and
+how to extend it for your needs.  As described below, that interface
+is what is exposed to Python either when calling LAMMPS from Python or
+when calling Python from a LAMMPS input script and then calling back
+to LAMMPS from Python code.  The library interface is designed to be
+easy to add functions to.  Thus the Python interface to LAMMPS is also
+easy to extend as well.
+</P>
+<P>If you create interesting Python scripts that run LAMMPS or
+interesting Python functions that can be called from a LAMMPS input
+script, that you think would be useful to other users, please <A HREF = "http://lammps.sandia.gov/authors.html">email
+them to the developers</A>.  We can
+include them in the LAMMPS distribution.
+</P>
+<HR>
+
+<HR>
+
+<A NAME = "py_1"></A><H4>11.1 Overview of running LAMMPS from Python 
+</H4>
+<P>The LAMMPS distribution includes a python directory with all you need
+to run LAMMPS from Python.  The python/lammps.py file wraps the LAMMPS
+library interface, with one wrapper function per LAMMPS library
+function.  This file makes it is possible to do the following either
+from a Python script, or interactively from a Python prompt: create
+one or more instances of LAMMPS, invoke LAMMPS commands or give it an
+input script, run LAMMPS incrementally, extract LAMMPS results, an
+modify internal LAMMPS variables.  From a Python script you can do
+this in serial or parallel.  Running Python interactively in parallel
+does not generally work, unless you have a version of Python that
+extends standard Python to enable multiple instances of Python to read
+what you type.
+</P>
+<P>To do all of this, you must first build LAMMPS as a shared library,
+then insure that your Python can find the python/lammps.py file and
+the shared library.  These steps are explained in subsequent sections
+11.3 and 11.4.  Sections 11.5 and 11.6 discuss using MPI from a
+parallel Python program and how to test that you are ready to use
+LAMMPS from Python.  Section 11.7 lists all the functions in the
+current LAMMPS library interface and how to call them from Python.
+</P>
+<P>Section 11.8 gives some examples of coupling LAMMPS to other tools via
+Python.  For example, LAMMPS can easily be coupled to a GUI or other
+visualization tools that display graphs or animations in real time as
+LAMMPS runs.  Examples of such scripts are inlcluded in the python
+directory.
+</P>
+<P>Two advantages of using Python to run LAMMPS are how concise the
+language is, and that it can be run interactively, enabling rapid
+development and debugging of programs.  If you use it to mostly invoke
+costly operations within LAMMPS, such as running a simulation for a
 reasonable number of timesteps, then the overhead cost of invoking
 LAMMPS thru Python will be negligible.
 </P>
-<P>Before using LAMMPS from a Python script, you need to do two things.
-You need to build LAMMPS as a dynamic shared library, so it can be
-loaded by Python.  And you need to tell Python how to find the library
-and the Python wrapper file python/lammps.py.  Both these steps are
-discussed below.  If you wish to run LAMMPS in parallel from Python,
-you also need to extend your Python with MPI.  This is also discussed
-below.
-</P>
 <P>The Python wrapper for LAMMPS uses the amazing and magical (to me)
 "ctypes" package in Python, which auto-generates the interface code
 needed between Python and a set of C interface routines for a library.
@@ -75,16 +112,77 @@ check which version of Python you have installed, by simply typing
 </P>
 <HR>
 
+<A NAME = "py_2"></A><H4>11.2 Overview of using Python from a LAMMPS script 
+</H4>
+<P>LAMMPS has a <A HREF = "python.html">python</A> command which can be used in an
+input script to define and execute a Python function that you write
+the code for.  The Python function can also be assigned to a LAMMPS
+python-style variable via the <A HREF = "variable.html">variable</A> command.  Each
+time the variable is evaluated, either in the LAMMPS input script
+itself, or by another LAMMPS command that uses the variable, this will
+trigger the Python function to be invoked.
+</P>
+<P>The Python code for the function can be included directly in the input
+script or in an auxiliary file.  The function can have arguments which
+are mapped to LAMMPS variables (also defined in the input script) and
+it can return a value to a LAMMPS variable.  This is thus a mechanism
+for your input script to pass information to a piece of Python code,
+ask Python to execute the code, and return information to your input
+script.
+</P>
+<P>Note that a Python function can be arbitrarily complex.  It can import
+other Python modules, instantiate Python classes, call other Python
+functions, etc.  The Python code that you provide can contain more
+code than the single function.  It can contain other functions or
+Python classes, as well as global variables or other mechanisms for
+storing state between calls from LAMMPS to the function.
+</P>
+<P>The Python function you provide can consist of "pure" Python code that
+only performs operations provided by standard Python.  However, the
+Python function can also "call back" to LAMMPS through its
+Python-wrapped library interface, in the manner described in the
+previous section 11.1.  This means it can issue LAMMPS input script
+commands or query and set internal LAMMPS state.  As an example, this
+can be useful in an input script to create a more complex loop with
+branching logic, than can be created using the simple looping and
+brancing logic enabled by the <A HREF = "next_html">next</A> and <A HREF = "if.html">if</A>
+commands.
+</P>
+<P>See the <A HREF = "python.html">python</A> doc page and the <A HREF = "variable.html">variable</A>
+doc page for its python-style variables for more info, including
+examples of Python code you can write for both pure Python operations
+and callbacks to LAMMPS.
+</P>
+<P>To run pure Python code from LAMMPS, you only need to build LAMMPS
+with the PYTHON package installed:
+</P>
+<P>make yes-python
+make machine
+</P>
+<P>Note that this will link LAMMPS with the Python library on your
+system, which typically requires several auxiliary system libraries to
+also be linked.  The list of these libraries and the paths to find
+them are specified in the lib/python/Makefile.lammps file.  You need
+to insure that file contains the correct information for your version
+of Python and your machine to successfully build LAMMPS.  See the
+lib/python/README file for more info.
+</P>
+<P>If you want to write Python code with callbacks to LAMMPS, then you
+must also follow the steps overviewed in the preceeding section (11.1)
+for running LAMMPS from Python.  I.e. you must build LAMMPS as a
+shared library and insure that Python can find the python/lammps.py
+file and the shared library.
+</P>
 <HR>
 
-<A NAME = "py_1"></A><H4>11.1 Building LAMMPS as a shared library 
+<A NAME = "py_3"></A><H4>11.3 Building LAMMPS as a shared library 
 </H4>
 <P>Instructions on how to build LAMMPS as a shared library are given in
 <A HREF = "Section_start.html#start_5">Section_start 5</A>.  A shared library is one
-that is dynamically loadable, which is what Python requires.  On Linux
-this is a library file that ends in ".so", not ".a".
+that is dynamically loadable, which is what Python requires to wrap
+LAMMPS.  On Linux this is a library file that ends in ".so", not ".a".
 </P>
-<P>From the src directory, type
+<P>>From the src directory, type
 </P>
 <PRE>make foo mode=shlib 
 </PRE>
@@ -102,7 +200,7 @@ system.
 </P>
 <HR>
 
-<A NAME = "py_2"></A><H4>11.2 Installing the Python wrapper into Python 
+<A NAME = "py_4"></A><H4>11.4 Installing the Python wrapper into Python 
 </H4>
 <P>For Python to invoke LAMMPS, there are 2 files it needs to know about:
 </P>
@@ -170,7 +268,7 @@ environment variable as described above.
 </P>
 <HR>
 
-<A NAME = "py_3"></A><H4>11.3 Extending Python with MPI to run in parallel 
+<A NAME = "py_5"></A><H4>11.5 Extending Python with MPI to run in parallel 
 </H4>
 <P>If you wish to run LAMMPS in parallel from Python, you need to extend
 your Python with an interface to MPI.  This also allows you to
@@ -197,11 +295,12 @@ believe) creates a new alternate executable (in place of "python"
 itself) as a result.
 </P>
 <P>In principle any of these Python/MPI packages should work to invoke
-LAMMPS in parallel and MPI calls themselves from a Python script which
-is itself running in parallel.  However, when I downloaded and looked
-at a few of them, their documentation was incomplete and I had trouble
-with their installation.  It's not clear if some of the packages are
-still being actively developed and supported.
+LAMMPS in parallel and to make MPI calls themselves from a Python
+script which is itself running in parallel.  However, when I
+downloaded and looked at a few of them, their documentation was
+incomplete and I had trouble with their installation.  It's not clear
+if some of the packages are still being actively developed and
+supported.
 </P>
 <P>The one I recommend, since I have successfully used it with LAMMPS, is
 Pypar.  Pypar requires the ubiquitous <A HREF = "http://numpy.scipy.org">Numpy
@@ -261,7 +360,7 @@ the right one.
 </P>
 <HR>
 
-<A NAME = "py_4"></A><H4>11.4 Testing the Python-LAMMPS interface 
+<A NAME = "py_6"></A><H4>11.6 Testing the Python-LAMMPS interface 
 </H4>
 <P>To test if LAMMPS is callable from Python, launch Python interactively
 and type:
@@ -375,22 +474,24 @@ Python on a single processor, not in parallel.
 
 <HR>
 
-<A NAME = "py_5"></A><H4>11.5 Using LAMMPS from Python 
+<A NAME = "py_7"></A><H4>11.7 Using LAMMPS from Python 
 </H4>
-<P>The Python interface to LAMMPS consists of a Python "lammps" module,
-the source code for which is in python/lammps.py, which creates a
-"lammps" object, with a set of methods that can be invoked on that
-object.  The sample Python code below assumes you have first imported
-the "lammps" module in your Python script, as follows:
+<P>As described above, the Python interface to LAMMPS consists of a
+Python "lammps" module, the source code for which is in
+python/lammps.py, which creates a "lammps" object, with a set of
+methods that can be invoked on that object.  The sample Python code
+below assumes you have first imported the "lammps" module in your
+Python script, as follows:
 </P>
 <PRE>from lammps import lammps 
 </PRE>
-<P>These are the methods defined by the lammps module.  If you look
-at the file src/library.cpp you will see that they correspond
-one-to-one with calls you can make to the LAMMPS library from a C++ or
-C or Fortran program.
+<P>These are the methods defined by the lammps module.  If you look at
+the files src/library.cpp and src/library.h you will see that they
+correspond one-to-one with calls you can make to the LAMMPS library
+from a C++ or C or Fortran program.
 </P>
 <PRE>lmp = lammps()           # create a LAMMPS object using the default liblammps.so library
+lmp = lammps(ptr=lmpptr) # ditto, but use lmpptr as previously created LAMMPS object
 lmp = lammps("g++")      # create a LAMMPS object using the liblammps_g++.so library
 lmp = lammps("",list)    # ditto, with command-line args, e.g. list = ["-echo","screen"]
 lmp = lammps("g++",list) 
@@ -449,6 +550,33 @@ processors.  If someone figures out how to do this with one or more of
 the Python wrappers for MPI, like Pypar, please let us know and we
 will amend these doc pages.
 </P>
+<P>The lines
+</P>
+<PRE>from lammps import lammps
+lmp = lammps() 
+</PRE>
+<P>create an instance of LAMMPS, wrapped in a Python class by the lammps
+Python module, and return an instance of the Python class as lmp.  It
+is used to make all subequent calls to the LAMMPS library.
+</P>
+<P>Additional arguments can be used to tell Python the name of the shared
+library to load or to pass arguments to the LAMMPS instance, the same
+as if LAMMPS were launched from a command-line prompt.
+</P>
+<P>If the ptr argument is set like this:
+</P>
+<PRE>lmp = lammps(ptr=lmpptr) 
+</PRE>
+<P>then lmpptr must be an argument passed to Python via the LAMMPS
+<A HREF = "python.html">python</A> command, when it is used to define a Python
+function that is invoked by the LAMMPS input script.  This mode of
+using Python with LAMMPS is described above in 11.2.  The variable
+lmpptr refers to the instance of LAMMPS that called the embedded
+Python interpreter.  Using it as an argument to lammps() allows the
+returned Python class instance "lmp" to make calls to that instance of
+LAMMPS.  See the <A HREF = "python.html">python</A> command doc page for examples
+using this syntax.
+</P>
 <P>Note that you can create multiple LAMMPS objects in your Python
 script, and coordinate and run multiple simulations, e.g.
 </P>
@@ -578,7 +706,7 @@ Python script.  Isn't ctypes amazing?
 
 <HR>
 
-<A NAME = "py_6"></A><H4>11.6 Example Python scripts that use LAMMPS 
+<A NAME = "py_8"></A><H4>11.8 Example Python scripts that use LAMMPS 
 </H4>
 <P>These are the Python scripts included as demos in the python/examples
 directory of the LAMMPS distribution, to illustrate the kinds of
diff --git a/doc/Section_python.txt b/doc/Section_python.txt
index 192d6cf21d..ae256476be 100644
--- a/doc/Section_python.txt
+++ b/doc/Section_python.txt
@@ -8,61 +8,97 @@
 
 11. Python interface to LAMMPS :h3
 
-This section describes how to build and use LAMMPS via a Python
-interface.
-
-11.1 "Building LAMMPS as a shared library"_#py_1
-11.2 "Installing the Python wrapper into Python"_#py_2
-11.3 "Extending Python with MPI to run in parallel"_#py_3
-11.4 "Testing the Python-LAMMPS interface"_#py_4
-11.5 "Using LAMMPS from Python"_#py_5
-11.6 "Example Python scripts that use LAMMPS"_#py_6 :ul
-
-The LAMMPS distribution includes the file python/lammps.py which wraps
-the library interface to LAMMPS.  This file makes it is possible to
-run LAMMPS, invoke LAMMPS commands or give it an input script, extract
-LAMMPS results, an modify internal LAMMPS variables, either from a
-Python script or interactively from a Python prompt.  You can do the
-former in serial or parallel.  Running Python interactively in
-parallel does not generally work, unless you have a package installed
-that extends your Python to enable multiple instances of Python to
-read what you type.
-
-"Python"_http://www.python.org is a powerful scripting and programming
-language which can be used to wrap software like LAMMPS and other
-packages.  It can be used to glue multiple pieces of software
-together, e.g. to run a coupled or multiscale model.  See "Section
-section"_Section_howto.html#howto_10 of the manual and the couple
-directory of the distribution for more ideas about coupling LAMMPS to
-other codes.  See "Section_start 4"_Section_start.html#start_5 about
-how to build LAMMPS as a library, and "Section_howto
-19"_Section_howto.html#howto_19 for a description of the library
-interface provided in src/library.cpp and src/library.h and how to
-extend it for your needs.  As described below, that interface is what
-is exposed to Python.  It is designed to be easy to add functions to.
-This can easily extend the Python inteface as well.  See details
-below.
-
-By using the Python interface, LAMMPS can also be coupled with a GUI
-or other visualization tools that display graphs or animations in real
-time as LAMMPS runs.  Examples of such scripts are inlcluded in the
-python directory.
-
-Two advantages of using Python are how concise the language is, and
-that it can be run interactively, enabling rapid development and
-debugging of programs.  If you use it to mostly invoke costly
-operations within LAMMPS, such as running a simulation for a
+LAMMPS can work together with Python in two ways.  First, Python can
+wrap LAMMPS through the "LAMMPS library
+interface"_Section_howto.html#howto_19, so that a Python script can
+create one or more instances of LAMMPS and launch one or more
+simulations.  In Python lingo, this is "extending" Python with LAMMPS.
+
+Second, LAMMPS can use the Python interpreter, so that a LAMMPS input
+script can invoke Python code, and pass information back-and-forth
+between the input script and Python functions you write.  The Python
+code can also callback to LAMMPS to query or change its attributes.
+In Python lingo, this is "embedding" Python in LAMMPS.
+
+This section describes how to do both.
+
+11.1 "Overview of running LAMMPS from Python"_#py_1
+11.2 "Overview of using Python from a LAMMPS script"_#py_2 
+11.3 "Building LAMMPS as a shared library"_#py_3
+11.4 "Installing the Python wrapper into Python"_#py_4
+11.5 "Extending Python with MPI to run in parallel"_#py_5
+11.6 "Testing the Python-LAMMPS interface"_#py_6
+11.7 "Using LAMMPS from Python"_#py_7
+11.8 "Example Python scripts that use LAMMPS"_#py_8 :ul
+
+If you are not familiar with it, "Python"_http://www.python.org is a
+powerful scripting and programming language which can essentially do
+anything that faster, lower-level languages like C or C++ can do, but
+typically with much fewer lines of code.  When used in embedded mode,
+Python can perform operations that the simplistic LAMMPS input script
+syntax cannot.  Python can be also be used as a "glue" language to
+drive a program through its library interface, or to hook multiple
+pieces of software together, such as a simulation package plus a
+visualization package, or to run a coupled multiscale or multiphysics
+model.
+
+See "Section_howto 10"_Section_howto.html#howto_10 of the manual and
+the couple directory of the distribution for more ideas about coupling
+LAMMPS to other codes.  See "Section_howto
+19"_Section_howto.html#howto_19 for a description of the LAMMPS
+library interface provided in src/library.cpp and src/library.h, and
+how to extend it for your needs.  As described below, that interface
+is what is exposed to Python either when calling LAMMPS from Python or
+when calling Python from a LAMMPS input script and then calling back
+to LAMMPS from Python code.  The library interface is designed to be
+easy to add functions to.  Thus the Python interface to LAMMPS is also
+easy to extend as well.
+
+If you create interesting Python scripts that run LAMMPS or
+interesting Python functions that can be called from a LAMMPS input
+script, that you think would be useful to other users, please "email
+them to the developers"_http://lammps.sandia.gov/authors.html.  We can
+include them in the LAMMPS distribution.
+
+:line
+:line
+
+11.1 Overview of running LAMMPS from Python :link(py_1),h4
+
+The LAMMPS distribution includes a python directory with all you need
+to run LAMMPS from Python.  The python/lammps.py file wraps the LAMMPS
+library interface, with one wrapper function per LAMMPS library
+function.  This file makes it is possible to do the following either
+from a Python script, or interactively from a Python prompt: create
+one or more instances of LAMMPS, invoke LAMMPS commands or give it an
+input script, run LAMMPS incrementally, extract LAMMPS results, an
+modify internal LAMMPS variables.  From a Python script you can do
+this in serial or parallel.  Running Python interactively in parallel
+does not generally work, unless you have a version of Python that
+extends standard Python to enable multiple instances of Python to read
+what you type.
+
+To do all of this, you must first build LAMMPS as a shared library,
+then insure that your Python can find the python/lammps.py file and
+the shared library.  These steps are explained in subsequent sections
+11.3 and 11.4.  Sections 11.5 and 11.6 discuss using MPI from a
+parallel Python program and how to test that you are ready to use
+LAMMPS from Python.  Section 11.7 lists all the functions in the
+current LAMMPS library interface and how to call them from Python.
+
+Section 11.8 gives some examples of coupling LAMMPS to other tools via
+Python.  For example, LAMMPS can easily be coupled to a GUI or other
+visualization tools that display graphs or animations in real time as
+LAMMPS runs.  Examples of such scripts are inlcluded in the python
+directory.
+
+Two advantages of using Python to run LAMMPS are how concise the
+language is, and that it can be run interactively, enabling rapid
+development and debugging of programs.  If you use it to mostly invoke
+costly operations within LAMMPS, such as running a simulation for a
 reasonable number of timesteps, then the overhead cost of invoking
 LAMMPS thru Python will be negligible.
 
-Before using LAMMPS from a Python script, you need to do two things.
-You need to build LAMMPS as a dynamic shared library, so it can be
-loaded by Python.  And you need to tell Python how to find the library
-and the Python wrapper file python/lammps.py.  Both these steps are
-discussed below.  If you wish to run LAMMPS in parallel from Python,
-you also need to extend your Python with MPI.  This is also discussed
-below.
-
 The Python wrapper for LAMMPS uses the amazing and magical (to me)
 "ctypes" package in Python, which auto-generates the interface code
 needed between Python and a set of C interface routines for a library.
@@ -71,16 +107,78 @@ check which version of Python you have installed, by simply typing
 "python" at a shell prompt.
 
 :line
+
+11.2 Overview of using Python from a LAMMPS script :link(py_2),h4
+
+LAMMPS has a "python"_python.html command which can be used in an
+input script to define and execute a Python function that you write
+the code for.  The Python function can also be assigned to a LAMMPS
+python-style variable via the "variable"_variable.html command.  Each
+time the variable is evaluated, either in the LAMMPS input script
+itself, or by another LAMMPS command that uses the variable, this will
+trigger the Python function to be invoked.
+
+The Python code for the function can be included directly in the input
+script or in an auxiliary file.  The function can have arguments which
+are mapped to LAMMPS variables (also defined in the input script) and
+it can return a value to a LAMMPS variable.  This is thus a mechanism
+for your input script to pass information to a piece of Python code,
+ask Python to execute the code, and return information to your input
+script.
+
+Note that a Python function can be arbitrarily complex.  It can import
+other Python modules, instantiate Python classes, call other Python
+functions, etc.  The Python code that you provide can contain more
+code than the single function.  It can contain other functions or
+Python classes, as well as global variables or other mechanisms for
+storing state between calls from LAMMPS to the function.
+
+The Python function you provide can consist of "pure" Python code that
+only performs operations provided by standard Python.  However, the
+Python function can also "call back" to LAMMPS through its
+Python-wrapped library interface, in the manner described in the
+previous section 11.1.  This means it can issue LAMMPS input script
+commands or query and set internal LAMMPS state.  As an example, this
+can be useful in an input script to create a more complex loop with
+branching logic, than can be created using the simple looping and
+brancing logic enabled by the "next"_next_html and "if"_if.html
+commands.
+
+See the "python"_python.html doc page and the "variable"_variable.html
+doc page for its python-style variables for more info, including
+examples of Python code you can write for both pure Python operations
+and callbacks to LAMMPS.
+
+To run pure Python code from LAMMPS, you only need to build LAMMPS
+with the PYTHON package installed:
+
+make yes-python
+make machine
+
+Note that this will link LAMMPS with the Python library on your
+system, which typically requires several auxiliary system libraries to
+also be linked.  The list of these libraries and the paths to find
+them are specified in the lib/python/Makefile.lammps file.  You need
+to insure that file contains the correct information for your version
+of Python and your machine to successfully build LAMMPS.  See the
+lib/python/README file for more info.
+
+If you want to write Python code with callbacks to LAMMPS, then you
+must also follow the steps overviewed in the preceeding section (11.1)
+for running LAMMPS from Python.  I.e. you must build LAMMPS as a
+shared library and insure that Python can find the python/lammps.py
+file and the shared library.
+
 :line
 
-11.1 Building LAMMPS as a shared library :link(py_1),h4
+11.3 Building LAMMPS as a shared library :link(py_3),h4
 
 Instructions on how to build LAMMPS as a shared library are given in
 "Section_start 5"_Section_start.html#start_5.  A shared library is one
-that is dynamically loadable, which is what Python requires.  On Linux
-this is a library file that ends in ".so", not ".a".
+that is dynamically loadable, which is what Python requires to wrap
+LAMMPS.  On Linux this is a library file that ends in ".so", not ".a".
 
-From the src directory, type
+>From the src directory, type
 
 make foo mode=shlib :pre
 
@@ -98,7 +196,7 @@ system.
 
 :line
 
-11.2 Installing the Python wrapper into Python :link(py_2),h4
+11.4 Installing the Python wrapper into Python :link(py_4),h4
 
 For Python to invoke LAMMPS, there are 2 files it needs to know about:
 
@@ -166,7 +264,7 @@ environment variable as described above.
 
 :line
 
-11.3 Extending Python with MPI to run in parallel :link(py_3),h4
+11.5 Extending Python with MPI to run in parallel :link(py_5),h4
 
 If you wish to run LAMMPS in parallel from Python, you need to extend
 your Python with an interface to MPI.  This also allows you to
@@ -193,11 +291,12 @@ believe) creates a new alternate executable (in place of "python"
 itself) as a result.
 
 In principle any of these Python/MPI packages should work to invoke
-LAMMPS in parallel and MPI calls themselves from a Python script which
-is itself running in parallel.  However, when I downloaded and looked
-at a few of them, their documentation was incomplete and I had trouble
-with their installation.  It's not clear if some of the packages are
-still being actively developed and supported.
+LAMMPS in parallel and to make MPI calls themselves from a Python
+script which is itself running in parallel.  However, when I
+downloaded and looked at a few of them, their documentation was
+incomplete and I had trouble with their installation.  It's not clear
+if some of the packages are still being actively developed and
+supported.
 
 The one I recommend, since I have successfully used it with LAMMPS, is
 Pypar.  Pypar requires the ubiquitous "Numpy
@@ -257,7 +356,7 @@ the right one.
 
 :line
 
-11.4 Testing the Python-LAMMPS interface :link(py_4),h4
+11.6 Testing the Python-LAMMPS interface :link(py_6),h4
 
 To test if LAMMPS is callable from Python, launch Python interactively
 and type:
@@ -370,22 +469,24 @@ Python on a single processor, not in parallel.
 :line
 :line
 
-11.5 Using LAMMPS from Python :link(py_5),h4
+11.7 Using LAMMPS from Python :link(py_7),h4
 
-The Python interface to LAMMPS consists of a Python "lammps" module,
-the source code for which is in python/lammps.py, which creates a
-"lammps" object, with a set of methods that can be invoked on that
-object.  The sample Python code below assumes you have first imported
-the "lammps" module in your Python script, as follows:
+As described above, the Python interface to LAMMPS consists of a
+Python "lammps" module, the source code for which is in
+python/lammps.py, which creates a "lammps" object, with a set of
+methods that can be invoked on that object.  The sample Python code
+below assumes you have first imported the "lammps" module in your
+Python script, as follows:
 
 from lammps import lammps :pre
 
-These are the methods defined by the lammps module.  If you look
-at the file src/library.cpp you will see that they correspond
-one-to-one with calls you can make to the LAMMPS library from a C++ or
-C or Fortran program.
+These are the methods defined by the lammps module.  If you look at
+the files src/library.cpp and src/library.h you will see that they
+correspond one-to-one with calls you can make to the LAMMPS library
+from a C++ or C or Fortran program.
 
 lmp = lammps()           # create a LAMMPS object using the default liblammps.so library
+lmp = lammps(ptr=lmpptr) # ditto, but use lmpptr as previously created LAMMPS object
 lmp = lammps("g++")      # create a LAMMPS object using the liblammps_g++.so library
 lmp = lammps("",list)    # ditto, with command-line args, e.g. list = \["-echo","screen"\]
 lmp = lammps("g++",list) :pre
@@ -444,6 +545,33 @@ processors.  If someone figures out how to do this with one or more of
 the Python wrappers for MPI, like Pypar, please let us know and we
 will amend these doc pages.
 
+The lines
+
+from lammps import lammps
+lmp = lammps() :pre
+
+create an instance of LAMMPS, wrapped in a Python class by the lammps
+Python module, and return an instance of the Python class as lmp.  It
+is used to make all subequent calls to the LAMMPS library.
+
+Additional arguments can be used to tell Python the name of the shared
+library to load or to pass arguments to the LAMMPS instance, the same
+as if LAMMPS were launched from a command-line prompt.
+
+If the ptr argument is set like this:
+
+lmp = lammps(ptr=lmpptr) :pre
+
+then lmpptr must be an argument passed to Python via the LAMMPS
+"python"_python.html command, when it is used to define a Python
+function that is invoked by the LAMMPS input script.  This mode of
+using Python with LAMMPS is described above in 11.2.  The variable
+lmpptr refers to the instance of LAMMPS that called the embedded
+Python interpreter.  Using it as an argument to lammps() allows the
+returned Python class instance "lmp" to make calls to that instance of
+LAMMPS.  See the "python"_python.html command doc page for examples
+using this syntax.
+
 Note that you can create multiple LAMMPS objects in your Python
 script, and coordinate and run multiple simulations, e.g.
 
@@ -572,7 +700,7 @@ Python script.  Isn't ctypes amazing? :l,ule
 :line
 :line
 
-11.6 Example Python scripts that use LAMMPS :link(py_6),h4
+11.8 Example Python scripts that use LAMMPS :link(py_8),h4
 
 These are the Python scripts included as demos in the python/examples
 directory of the LAMMPS distribution, to illustrate the kinds of
diff --git a/doc/Section_start.html b/doc/Section_start.html
index b81fbc11c2..50f408a257 100644
--- a/doc/Section_start.html
+++ b/doc/Section_start.html
@@ -171,7 +171,7 @@ all good starting points if you find you need to change them for your
 machine.  Put any file you edit into the src/MAKE/MINE directory and
 it will be never be touched by any LAMMPS updates.
 </P>
-<P>From within the src directory, type "make" or "gmake".  You should see
+<P>>From within the src directory, type "make" or "gmake".  You should see
 a list of available choices from src/MAKE and all of its
 sub-directories.  If one of those has the options you want or is the
 machine you want, you can type a command like:
@@ -772,20 +772,30 @@ options.
 <A NAME = "start_3_3"></A><B><I>Packages that require extra libraries:</I></B> 
 
 <P>A few of the standard and user packages require additional auxiliary
-libraries.  They must be compiled first, before LAMMPS is built.  If
-you get a LAMMPS build error about a missing library, this is likely
-the reason.  See the <A HREF = "Section_packages.html">Section_packages</A> doc page
-for a list of packages that have auxiliary libraries.
+libraries.  Most of them are provided with LAMMPS, in which case they
+must be compiled first, before LAMMPS is built if you wish to include
+that package.  If you get a LAMMPS build error about a missing
+library, this is likely the reason.  See the
+<A HREF = "Section_packages.html">Section_packages</A> doc page for a list of
+packages that have these kinds of auxiliary libraries.
 </P>
 <P>The lib directory in the distribution has sub-directories with package
-names that correspond to the needed auxiliary libs, e.g.  lib/reax.
+names that correspond to the needed auxiliary libs, e.g. lib/reax.
 Each sub-directory has a README file that gives more details.  Code
 for most of the auxiliary libraries is included in that directory.
-Examples are the USER-ATC and MEAM packages.  A few of the
-sub-directories do not include code, but do include instructions and
-sometimes scripts that automate the process of downloading the
-auxiliary library and installing it so LAMMPS can link to it.
-Examples are the KIM and VORONOI and USER-MOLFILE packages.
+Examples are the USER-ATC and MEAM packages.
+</P>
+<P>A few of the lib sub-directories do not include code, but do include
+instructions and sometimes scripts that automate the process of
+downloading the auxiliary library and installing it so LAMMPS can link
+to it.  Examples are the KIM and VORONOI and USER-MOLFILE packages.
+</P>
+<P>The lib/python directory (for the PYTHON package) contains only a
+choice of Makefile.lammps.* files.  This is because no auxiliary code
+or libraries are needed, only the Python library and other system libs
+that already available on your system.  However, the Makefile.lammps
+file is needed to tell the LAMMPS build which libs to use and where to
+find them.
 </P>
 <P>For libraries with provided code, the sub-directory README file
 (e.g. lib/reax/README) has instructions on how to build that library.
diff --git a/doc/Section_start.txt b/doc/Section_start.txt
index e89ec84a6c..571b3e53f1 100644
--- a/doc/Section_start.txt
+++ b/doc/Section_start.txt
@@ -165,7 +165,7 @@ all good starting points if you find you need to change them for your
 machine.  Put any file you edit into the src/MAKE/MINE directory and
 it will be never be touched by any LAMMPS updates.
 
-From within the src directory, type "make" or "gmake".  You should see
+>From within the src directory, type "make" or "gmake".  You should see
 a list of available choices from src/MAKE and all of its
 sub-directories.  If one of those has the options you want or is the
 machine you want, you can type a command like:
@@ -766,20 +766,30 @@ options.
 [{Packages that require extra libraries:}] :link(start_3_3)
 
 A few of the standard and user packages require additional auxiliary
-libraries.  They must be compiled first, before LAMMPS is built.  If
-you get a LAMMPS build error about a missing library, this is likely
-the reason.  See the "Section_packages"_Section_packages.html doc page
-for a list of packages that have auxiliary libraries.
+libraries.  Most of them are provided with LAMMPS, in which case they
+must be compiled first, before LAMMPS is built if you wish to include
+that package.  If you get a LAMMPS build error about a missing
+library, this is likely the reason.  See the
+"Section_packages"_Section_packages.html doc page for a list of
+packages that have these kinds of auxiliary libraries.
 
 The lib directory in the distribution has sub-directories with package
-names that correspond to the needed auxiliary libs, e.g.  lib/reax.
+names that correspond to the needed auxiliary libs, e.g. lib/reax.
 Each sub-directory has a README file that gives more details.  Code
 for most of the auxiliary libraries is included in that directory.
-Examples are the USER-ATC and MEAM packages.  A few of the
-sub-directories do not include code, but do include instructions and
-sometimes scripts that automate the process of downloading the
-auxiliary library and installing it so LAMMPS can link to it.
-Examples are the KIM and VORONOI and USER-MOLFILE packages.
+Examples are the USER-ATC and MEAM packages.
+
+A few of the lib sub-directories do not include code, but do include
+instructions and sometimes scripts that automate the process of
+downloading the auxiliary library and installing it so LAMMPS can link
+to it.  Examples are the KIM and VORONOI and USER-MOLFILE packages.
+
+The lib/python directory (for the PYTHON package) contains only a
+choice of Makefile.lammps.* files.  This is because no auxiliary code
+or libraries are needed, only the Python library and other system libs
+that already available on your system.  However, the Makefile.lammps
+file is needed to tell the LAMMPS build which libs to use and where to
+find them.
 
 For libraries with provided code, the sub-directory README file
 (e.g. lib/reax/README) has instructions on how to build that library.
diff --git a/doc/print.html b/doc/print.html
index 3b868c860a..e97b5e2188 100644
--- a/doc/print.html
+++ b/doc/print.html
@@ -13,8 +13,8 @@
 </H3>
 <P><B>Syntax:</B>
 </P>
-<P>print string keyword value:pre
-</P>
+<PRE>print string keyword value 
+</PRE>
 <UL><LI>string = text string to print, which may contain variables 
 
 <LI>zero or more keyword/value pairs may be appended 
@@ -32,14 +32,20 @@
 <PRE>print "Done with equilibration" file info.dat
 print Vol=$v append info.dat screen no
 print "The system volume is now $v" 
-print 'The system volume is now $v' 
+print 'The system volume is now $v'
+print """
+System volume = $v
+System temperature = $t
+""" 
 </PRE>
 <P><B>Description:</B>
 </P>
-<P>Print a text string to the screen and logfile.  One line of output is
-generated.  The text string must be a single argument, so it should be
-enclosed in double quotes if it is more than one word.  If it contains
-variables, they will be evaluated and their current values printed.
+<P>Print a text string to the screen and logfile.  The text string must
+be a single argument, so if it is one line but more than one word, it
+should be enclosed in single or double quotes.  To generate multiple
+lines of output, the string can be enclosed in triple quotes, as in
+the last example above.  If the text string contains variables, they
+will be evaluated and their current values printed.
 </P>
 <P>If the <I>file</I> or <I>append</I> keyword is used, a filename is specified to
 which the output will be written.  If <I>file</I> is used, then the
diff --git a/doc/print.txt b/doc/print.txt
index e69c70e194..a76440b87d 100644
--- a/doc/print.txt
+++ b/doc/print.txt
@@ -10,7 +10,7 @@ print command :h3
 
 [Syntax:]
 
-print string keyword value:pre
+print string keyword value :pre
 
 string = text string to print, which may contain variables :ulb,l
 zero or more keyword/value pairs may be appended :l
@@ -25,14 +25,20 @@ keyword = {file} or {append} or {screen} :l
 print "Done with equilibration" file info.dat
 print Vol=$v append info.dat screen no
 print "The system volume is now $v" 
-print 'The system volume is now $v' :pre
+print 'The system volume is now $v'
+print """
+System volume = $v
+System temperature = $t
+""" :pre
 
 [Description:]
 
-Print a text string to the screen and logfile.  One line of output is
-generated.  The text string must be a single argument, so it should be
-enclosed in double quotes if it is more than one word.  If it contains
-variables, they will be evaluated and their current values printed.
+Print a text string to the screen and logfile.  The text string must
+be a single argument, so if it is one line but more than one word, it
+should be enclosed in single or double quotes.  To generate multiple
+lines of output, the string can be enclosed in triple quotes, as in
+the last example above.  If the text string contains variables, they
+will be evaluated and their current values printed.
 
 If the {file} or {append} keyword is used, a filename is specified to
 which the output will be written.  If {file} is used, then the
@@ -69,4 +75,3 @@ thermodynamic properties, global values calculated by a
 [Default:]
 
 The option defaults are no file output and screen = yes.
-
diff --git a/doc/python.html b/doc/python.html
new file mode 100644
index 0000000000..caea4dfe96
--- /dev/null
+++ b/doc/python.html
@@ -0,0 +1,485 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
+
+
+
+
+
+
+<HR>
+
+<H3>python command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>python func keyword args ... 
+</PRE>
+<UL><LI>func = name of Python function 
+
+<LI>one or more keyword/args pairs must be appended 
+
+<PRE>keyword = <I>invoke</I> or <I>input</I> or <I>return</I> or <I>format</I> or <I>file</I> or <I>here</I> or <I>exists</I>
+  <I>invoke</I> arg = none = invoke the previously defined Python function
+  <I>input</I> args = N i1 i2 ... iN
+    N = # of inputs to function
+    i1,...,iN = value, SELF, or LAMMPS variable name
+      value = integer number, floating point number, or string
+      SELF = reference to LAMMPS itself which can be accessed by Python function
+      variable = v_name, where name = name of LAMMPS variable, e.g. v_abc
+  <I>return</I> arg = varReturn
+    varReturn = v_name  = LAMMPS variable name which return value of function will be assigned to
+  <I>format</I> arg = fstring with M characters 
+    M = N if no return value, where N = # of inputs
+    M = N+1 if there is a return value
+    fstring = each character (i,f,s,p) corresponds in order to an input or return value
+    'i' = integer, 'f' = floating point, 's' = string, 'p' = SELF
+  <I>file</I> arg = filename
+    filename = file of Python code, which defines func
+  <I>here</I> arg = inline
+    inline = one or more lines of Python code which defines func
+             must be a single argument, typically enclosed between triple quotes
+  <I>exists</I> arg = none = Python code has been loaded by previous python command 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>python pForce input 2 v_x 20.0 return v_f format fff file force.py
+python pForce invoke 
+</PRE>
+<PRE>python factorial input 1 myN return v_fac format ii here """
+def factorial(n):
+  if n == 1: return n
+  return n * factorial(n-1)
+ """ 
+</PRE>
+<PRE>python loop input 1 SELF return v_value format -f here """
+def loop(lmpptr,N,cut0):
+  from lammps import lammps
+  lmp = lammps(ptr=lmpptr) 
+</PRE>
+<PRE>  # loop N times, increasing cutoff each time 
+</PRE>
+<PRE>  for i in range(N):
+    cut = cut0 + i*0.1
+    lmp.set_variable("cut",cut)               # set a variable in LAMMPS
+    lmp.command("pair_style lj/cut $<I>cut</I>")   # LAMMPS commands
+    lmp.command("pair_coeff * * 1.0 1.0")
+    lmp.command("run 100")
+ """ 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a Python function or execute a previously defined function.
+Arguments, including LAMMPS variables, can be passed to the function
+from the LAMMPS input script and a value returned by the Python
+function to a LAMMPS variable.  The Python code for the function can
+be included directly in the input script or in a separate Python file.
+The function can be standard Python code or it can make "callbacks" to
+LAMMPS through its library interface to query or set internal values
+within LAMMPS.  This is a powerful mechanism for performing complex
+operations in a LAMMPS input script that are not possible with the
+simple input script and variable syntax which LAMMPS defines.  Thus
+your input script can operate more like a true programming language.
+</P>
+<P>Use of this command requires building LAMMPS with the PYTHON package
+which links to the Python library so that the Python interpreter is
+embedded in LAMMPS.  More details about this process are given below.
+</P>
+<P>There are two ways to invoke a Python function once it has been
+defined.  One is using the <I>invoke</I> keyword.  The other is to assign
+the function to a <A HREF = "variable.html">python-style variable</A> defined in
+your input script.  Whenever the variable is evaluated, it will
+execute the Python function to assign a value to the variable.  Note
+that variables can be evaluated in many different ways within LAMMPS.
+They can be substituted for directly in an input script.  Or they can
+be passed to various commands as arguments, so that the variable is
+evaluated during a simulation run.
+</P>
+<P>A broader overview of how Python can be used with LAMMPS is
+given in <A HREF = "Section_python.html">Section python</A>.  There is an
+examples/python directory which illustrates use of the python
+command.
+</P>
+<HR>
+
+<P>The <I>func</I> setting specifies the name of the Python function.  The
+code for the function is defined using the <I>file</I> or <I>here</I> keywords
+as explained below.
+</P>
+<P>If the <I>invoke</I> keyword is used, no other keywords can be used, and a
+previous python command must have defined the Python function
+referenced by this command.  This invokes the Python function with the
+previously defined arguments and return value processed as explained
+below.  You can invoke the function as many times as you wish in your
+input script.
+</P>
+<P>The <I>input</I> keyword defines how many arguments <I>N</I> the Python function
+expects.  If it takes no arguments, then the <I>input</I> keyword should
+not be used.  Each argument can be specified directly as a value,
+e.g. 6 or 3.14159 or abc (a string of characters).  The type of each
+argument is specified by the <I>format</I> keyword as explained below, so
+that Python will know how to interpret the value.  If the word SELF is
+used for an argument it has a special meaning.  A pointer is passed to
+the Python function which it converts into a reference to LAMMPS
+itself.  This enables the function to call back to LAMMPS through its
+library interface as explained below.  This allows the Python function
+to query or set values internal to LAMMPS which can affect the
+subsequent execution of the input script.  A LAMMPS variable can also
+be used as an argument, specified as v_name, where "name" is the name
+of the variable.  Any style of LAMMPS variable can be used, as defined
+by the <A HREF = "variable.html">variable</A> command.  Each time the Python
+function is invoked, the LAMMPS variable is evaluated and its value is
+passed to the Python function.
+</P>
+<P>The <I>return</I> keyword is only needed if the Python function returns a
+value.  The specified <I>varReturn</I> must be of the form v_name, where
+"name" is the name of a python-style LAMMPS variable, defined by the
+<A HREF = "variable.html">variable</A> command.  The Python function can return a
+numeric or string value, as specified by the <I>format</I> keyword.
+</P>
+<P>As explained on the <A HREF = "variable.html">variable</A> doc page, the definition
+of a python-style variable associates a Python function name with the
+variable.  This must match the <I>func</I> setting for this command.  For
+exampe these two commands would be self-consistent:
+</P>
+<PRE>variable foo python myMultiply
+python myMultiply return v_foo format f file funcs.py 
+</PRE>
+<P>The two commands can appear in either order in the input script so
+long as both are specified before the Python function is invoked for
+the first time.
+</P>
+<P>The <I>format</I> keyword must be used if the <I>input</I> or <I>return</I> keyword
+is used.  It defines an <I>fstring</I> with M characters, where M = sum of
+number of inputs and outputs.  The order of characters corresponds to
+the N inputs, followed by the return value (if it exists).  Each
+character must be one of the following: "i" for integer, "f" for
+floating point, "s" for string, or "p" for SELF.  Each character
+defines the type of the corresponding input or output value of the
+Python function and affects the type conversion that is performed
+internally as data is passed back and forth between LAMMPS and Python.
+Note that it is permissible to use a <A HREF = "variable.html">python-style
+variable</A> in a LAMMPS command that allows for an
+equal-style variable as an argument, but only if the output of the
+Python function is flagged as a numeric value ("i" or "f") via the
+<I>format</I> keyword.
+</P>
+<P>Either the <I>file</I>, <I>here</I>, or <I>exists</I> keyword must be used, but only
+one of them.  These keywords specify what Python code to load into the
+Python interpreter.  The <I>file</I> keyword gives the name of a file,
+which should end with a ".py" suffix, which contains Python code.  The
+code will be immediately loaded into and run in the "main" module of
+the Python interpreter.  Note that Python code which contains a
+function definition does not "execute" the function when it is run; it
+simply defines the function so that it can be invoked later.
+</P>
+<P>The <I>here</I> keyword does the same thing, except that the Python code
+follows as a single argument to the <I>here</I> keyword.  This can be done
+using triple quotes as delimiters, as in the examples above.  This
+allows Python code to be listed verbatim in your input script, with
+proper indentation, blank lines, and comments, as desired.  See
+<A HREF = "Section_commands.html#cmd_2">Section 3.2</A>, for an explanation of how
+triple quotes can be used as part of input script syntax.
+</P>
+<P>The <I>exists</I> keyword takes no argument.  It means that Python code
+containing the required Python function defined by the <I>func</I> setting,
+is assumed to have been previously loaded by another python command.
+</P>
+<P>Note that the Python code that is loaded and run must contain a
+function with the specified <I>func</I> name.  To operate properly when
+later invoked, the the function code must match the <I>input</I> and
+<I>return</I> and <I>format</I> keywords specified by the python command.
+Otherwise Python will generate an error.
+</P>
+<HR>
+
+<P>This section describes how Python code can be written to work with
+LAMMPS.
+</P>
+<P>Whether you load Python code from a file or directly from your input
+script, via the <I>file</I> and <I>here</I> keywords, the code can be identical.
+It must be indented properly as Python requires.  It can contain
+comments or blank lines.  If the code is in your input script, it
+cannot however contain triple-quoted Python strings, since that will
+conflict with the triple-quote parsing that the LAMMPS input script
+performs.
+</P>
+<P>All the Python code you specify via one or more python commands is
+loaded into the Python "main" module, i.e. __main__.  The code can
+define global variables or statements that are outside of function
+definitions.  It can contain multiple functions, only one of which
+matches the <I>func</I> setting in the python command.  This means you can
+use the <I>file</I> keyword once to load several functions, and the
+<I>exists</I> keyword thereafter in subsequent python commands to access
+the other functions previously loaded.
+</P>
+<P>A Python function you define (or more generally, the code you load)
+can import other Python modules or classes, it can make calls to other
+system functions or functions you define, and it can access or modify
+global variables (in the "main" module) which will persist between
+successive function calls.  The latter can be useful, for example, to
+prevent a function from being invoke multiple times per timestep by
+different commands in a LAMMPS input script that access the returned
+python-style variable associated with the function.  For example,
+consider this function loaded with two global variables defined
+outside the function:
+</P>
+<PRE>nsteplast = -1
+nvaluelast = 0 
+</PRE>
+<PRE>def expensive(nstep):
+  global nsteplast,nvaluelast
+  if nstep == nsteplast: return nvaluelast
+  nsteplast = nstep  
+  # perform complicated calculation
+  nvalue = ...
+  nvaluelast = nvalue
+  return nvalue 
+</PRE>
+<P>Nsteplast stores the previous timestep the function was invoked
+(passed as an argument to the function).  Nvaluelast stores the return
+value computed on the last function invocation.  If the function is
+invoked again on the same timestep, the previous value is simply
+returned, without re-computing it.  The "global" statement inside the
+Python function allows it to overwrite the global variables.
+</P>
+<P>Note that if you load Python code multiple times (via multiple python
+commands), you can overwrite previously loaded variables and functions
+if you are not careful.  E.g. if the code above were loaded twice, the
+global variables would be re-initialized, which might not be what you
+want.  Likewise, if a function with the same name exists in two chunks
+of Python code you load, the function loaded second will override the
+function loaded first.
+</P>
+<P>It's important to realize that if you are running LAMMPS in parallel,
+each MPI task will load the Python interpreter and execute a local
+copy of the Python function(s) you define.  There is no connection
+between the Python interpreters running on different processors.  
+This implies three important things.
+</P>
+<P>First, if you put a print statement in your Python function, you will
+see P copies of the output, when running on P processors.  If the
+prints occur at (nearly) the same time, the P copies of the output may
+be mixed together.  Welcome to the world of parallel programming and
+debugging.
+</P>
+<P>Second, if your Python code loads modules that are not pre-loaded by
+the Python library, then it will load the module from disk.  This may
+be a bottleneck if 1000s of processors try to load a module at the
+same time.  On some large supercomputers, loading of modules from disk
+by Python may be disabled.  In this case you would need to pre-build a
+Python library that has the required modules pre-loaded and link
+LAMMPS with that library.
+</P>
+<P>Third, if your Python code calls back to LAMMPS (discussed in the
+next section) and causes LAMMPS to perform an MPI operation requires
+global communication (e.g. via MPI_Allreduce), such as computing the
+global temperature of the system, then you must insure all your Python
+functions (running independently on different processors) call back to
+LAMMPS.  Otherwise the code may hang.
+</P>
+<HR>
+
+<P>Your Python function can "call back" to LAMMPS through its
+library interface, if you use the SELF input to pass Python
+a pointer to LAMMPS.  The mechanism for doing this in your
+Python function is as follows:
+</P>
+<PRE>def foo(lmpptr,...):
+  from lammps import lammps
+  lmp = lammps(ptr=lmpptr)
+  lmp.command('print "Hello from inside Python"')
+  ... 
+</PRE>
+<P>The function definition must include a variable (lmpptr in this case)
+which corresponds to SELF in the python command.  The first line of
+the function imports the Python module lammps.py in the python dir of
+the distribution.  The second line creates a Python object "lmp" which
+wraps the instance of LAMMPS that called the function.  The
+"ptr=lmpptr" argument is what makes that happen.  The thrid line
+invokes the command() function in the LAMMPS library interface.  It
+takes a single string argument which is a LAMMPS input script command
+for LAMMPS to execute, the same as if it appeared in your input
+script.  In this case, LAMMPS should output
+</P>
+<PRE>Hello from inside Python 
+</PRE>
+<P>to the screen and log file.  Note that since the LAMMPS print command
+itself takes a string in quotes as its argument, the Python string
+must be delimited with a different style of quotes.
+</P>
+<P><A HREF = "Section_python.html#py_7">Section 11.7</A> describes the syntax for how
+Python wraps the various functions included in the LAMMPS library
+interface.
+</P>
+<P>A more interesting example is in the examples/python/in.python script
+which loads and runs the following function from examples/python/funcs.py:
+</P>
+<PRE>def loop(N,cut0,thresh,lmpptr):
+  print "LOOP ARGS",N,cut0,thresh,lmpptr
+  from lammps import lammps
+  lmp = lammps(ptr=lmpptr)
+  natoms = lmp.get_natoms() 
+</PRE>
+<PRE>  for i in range(N):
+    cut = cut0 + i*0.1 
+</PRE>
+<PRE>    lmp.set_variable("cut",cut)                 # set a variable in LAMMPS
+    lmp.command("pair_style lj/cut $<I>cut</I>")     # LAMMPS command
+    #lmp.command("pair_style lj/cut %d" % cut)  # LAMMPS command option 
+</PRE>
+<PRE>    lmp.command("pair_coeff * * 1.0 1.0")       # ditto
+    lmp.command("run 10")                       # ditto
+    pe = lmp.extract_compute("thermo_pe",0,0)   # extract total PE from LAMMPS
+    print "PE",pe/natoms,thresh
+    if pe/natoms < thresh: return 
+</PRE>
+<P>with these input script commands:
+</P>
+<PRE>python          loop input 4 10 1.0 -4.0 SELF format iffp file funcs.py
+python          loop invoke 
+</PRE>
+<P>This has the effect of looping over a series of 10 short runs (10
+timesteps each) where the pair style cutoff is increased from a value
+of 1.0 in distance units, in increments of 0.1.  The looping stops
+when the per-atom potential energy falls below a threshhold of -4.0 in
+energy units.  More generally, Python can be used to implement a loop
+with complex logic, much more so than can be created using the LAMMPS
+<A HREF = "jump.html">jump</A> and <A HREF = "if.html">if</A> commands.
+</P>
+<P>Several LAMMPS library functions are called from the loop function.
+Get_natoms() returns the number of atoms in the simulation, so that it
+can be used to normalize the potential energy that is returned by
+extract_compute() for the "thermo_pe" compute that is defined by
+default for LAMMPS thermodynamic output.  Set_variable() sets the
+value of a string variable defined in LAMMPS.  This library function
+is a useful way for a Python function to return multiple values to
+LAMMPS, more than the single value that can be passed back via a
+return statement.  This cutoff value in the "cut" variable is then
+substituted (by LAMMPS) in the pair_style command that is executed
+next.  Alternatively, the "LAMMPS command option" line could be used
+in place of the 2 preceeding lines, to have Python insert the value
+into the LAMMPS command string.
+</P>
+<P>IMPORTANT NOTE: When using the callback mechanism just described,
+recognize that there are some operations you should not attempt
+because LAMMPS cannot execute them correctly.  If the Python function
+is invoked between runs in the LAMMPS input script, then it should be
+OK to invoke any LAMMPS input script command via the library interface
+command() or file() functions, so long as the command would work if it
+were executed in the LAMMPS input script directly at the same point.
+</P>
+<P>However, a Python function can also be invoked during a run, whenever
+an associated LAMMPS variable it is assigned to is evaluted.  If the
+variable is an input argument to another LAMMPS command (e.g. <A HREF = "fix_setforce.html">fix
+setforce</A>), then the Python function will be invoked
+inside the class for that command, in one of its methods that is
+invoked in the middle of a timestep.  You cannot execute arbitrary
+input script commands from the Python function (again, via the
+command() or file() functions) at that point in the run and expect it
+to work.  Other library functions such as those that invoke computes
+or other variables may have hidden side effects as well.  In these
+cases, LAMMPS has no simple way to check that something illogical is
+being attempted.
+</P>
+<HR>
+
+<P>If you run Python code directly on your workstation, either
+interactively or by using Python to launch a Python script stored in a
+file, and your code has an error, you will typically see informative
+error messages.  That is not the case when you run Python code from
+LAMMPS using an embedded Python interpreter.  The code will typically
+fail silently.  LAMMPS will catch some errors but cannot tell you
+where in the Python code the problem occurred.  For example, if the
+Python code cannot be loaded and run because it has syntax or other
+logic errors, you may get an error from Python pointing to the
+offending line, or you may get one of these generic errors from
+LAMMPS:
+</P>
+<PRE>Could not process Python file
+Could not process Python string 
+</PRE>
+<P>When the Python function is invoked, if it does not return properly,
+you will typically get this generic error from LAMMPS:
+</P>
+<PRE>Python function evaluation failed 
+</PRE>
+<P>Here are three suggestions for debugging your Python code while
+running it under LAMMPS.
+</P>
+<P>First, don't run it under LAMMPS, at least to start with!  Debug it
+using plain Python.  Load and invoke your function, pass it arguments,
+check return values, etc.
+</P>
+<P>Second, add Python print statements to the function to check how far
+it gets and intermediate values it calculates.  See the discussion
+above about printing from Python when running in parallel.
+</P>
+<P>Third, use Python exception handling.  For example, say this statement
+in your Python function is failing, because you have not initialized the
+variable foo:
+</P>
+<PRE>foo += 1 
+</PRE>
+<P>If you put one (or more) statements inside a "try" statement,
+like this:
+</P>
+<PRE>import exceptions
+print "Inside simple function"
+try:
+  foo += 1      # one or more statements here
+except Exception, e:
+  print "FOO error:",e 
+</PRE>
+<P>then you will get this message printed to the screen:
+</P>
+<PRE>FOO error: local variable 'foo' referenced before assignment 
+</PRE>
+<P>If there is no error in the try statements, then nothing is printed.
+Either way the function continues on (unless you put a return or
+sys.exit() in the except clause).
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>This command is part of the PYTHON package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>Building LAMMPS with the PYTHON package will link LAMMPS with the
+Python library on your system.  Settings to enable this are in the
+lib/python/Makefile.lammps file.  See the lib/python/README file for
+information on those settings.
+</P>
+<P>If you use Python code which calls back to LAMMPS, via the SELF input
+argument explained above, there is an extra step required when
+building LAMMPS.  LAMMPS must also be built as a shared library and
+your Python function must be able to to load the Python module in
+python/lammps.py that wraps the LAMMPS library interface.  These are
+the same steps required to use Python by itself to wrap LAMMPS.
+Details on these steps are explained in <A HREF = "Section.python.html">Section
+python</A>.  Note that it is important that the
+stand-alone LAMMPS executable and the LAMMPS shared library be
+consistent (built from the same source code files) in order for this
+to work.  If the two have been built at different times using
+different source files, problems may occur.
+</P>
+<P>As described above, you can use the python command to invoke a Python
+function which calls back to LAMMPS through its Python-wrapped library
+interface.  However you cannot do the opposite.  I.e. you cannot call
+LAMMPS from Python and invoke the python command to "callback" to
+Python and execute a Python function.  LAMMPS will generate an error
+if you try to do that.  Note that we think there actually should be a
+way to do that, but haven't yet been able to figure out how to do it
+successfully.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "shell.html">shell</A>, <A HREF = "variable.html">variable</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/python.txt b/doc/python.txt
new file mode 100644
index 0000000000..6843f4e428
--- /dev/null
+++ b/doc/python.txt
@@ -0,0 +1,477 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+python command :h3
+
+[Syntax:]
+
+python func keyword args ... :pre
+
+func = name of Python function :ulb,l
+one or more keyword/args pairs must be appended :l
+keyword = {invoke} or {input} or {return} or {format} or {file} or {here} or {exists}
+  {invoke} arg = none = invoke the previously defined Python function
+  {input} args = N i1 i2 ... iN
+    N = # of inputs to function
+    i1,...,iN = value, SELF, or LAMMPS variable name
+      value = integer number, floating point number, or string
+      SELF = reference to LAMMPS itself which can be accessed by Python function
+      variable = v_name, where name = name of LAMMPS variable, e.g. v_abc
+  {return} arg = varReturn
+    varReturn = v_name  = LAMMPS variable name which return value of function will be assigned to
+  {format} arg = fstring with M characters 
+    M = N if no return value, where N = # of inputs
+    M = N+1 if there is a return value
+    fstring = each character (i,f,s,p) corresponds in order to an input or return value
+    'i' = integer, 'f' = floating point, 's' = string, 'p' = SELF
+  {file} arg = filename
+    filename = file of Python code, which defines func
+  {here} arg = inline
+    inline = one or more lines of Python code which defines func
+             must be a single argument, typically enclosed between triple quotes
+  {exists} arg = none = Python code has been loaded by previous python command :pre
+:ule
+
+[Examples:]
+
+python pForce input 2 v_x 20.0 return v_f format fff file force.py
+python pForce invoke :pre
+
+python factorial input 1 myN return v_fac format ii here """
+def factorial(n):
+  if n == 1: return n
+  return n * factorial(n-1)
+ """ :pre
+
+python loop input 1 SELF return v_value format -f here """
+def loop(lmpptr,N,cut0):
+  from lammps import lammps
+  lmp = lammps(ptr=lmpptr) :pre
+
+  # loop N times, increasing cutoff each time :pre
+
+  for i in range(N):
+    cut = cut0 + i*0.1
+    lmp.set_variable("cut",cut)               # set a variable in LAMMPS
+    lmp.command("pair_style lj/cut ${cut}")   # LAMMPS commands
+    lmp.command("pair_coeff * * 1.0 1.0")
+    lmp.command("run 100")
+ """ :pre
+
+[Description:]
+
+Define a Python function or execute a previously defined function.
+Arguments, including LAMMPS variables, can be passed to the function
+from the LAMMPS input script and a value returned by the Python
+function to a LAMMPS variable.  The Python code for the function can
+be included directly in the input script or in a separate Python file.
+The function can be standard Python code or it can make "callbacks" to
+LAMMPS through its library interface to query or set internal values
+within LAMMPS.  This is a powerful mechanism for performing complex
+operations in a LAMMPS input script that are not possible with the
+simple input script and variable syntax which LAMMPS defines.  Thus
+your input script can operate more like a true programming language.
+
+Use of this command requires building LAMMPS with the PYTHON package
+which links to the Python library so that the Python interpreter is
+embedded in LAMMPS.  More details about this process are given below.
+
+There are two ways to invoke a Python function once it has been
+defined.  One is using the {invoke} keyword.  The other is to assign
+the function to a "python-style variable"_variable.html defined in
+your input script.  Whenever the variable is evaluated, it will
+execute the Python function to assign a value to the variable.  Note
+that variables can be evaluated in many different ways within LAMMPS.
+They can be substituted for directly in an input script.  Or they can
+be passed to various commands as arguments, so that the variable is
+evaluated during a simulation run.
+
+A broader overview of how Python can be used with LAMMPS is
+given in "Section python"_Section_python.html.  There is an
+examples/python directory which illustrates use of the python
+command.
+
+:line
+
+The {func} setting specifies the name of the Python function.  The
+code for the function is defined using the {file} or {here} keywords
+as explained below.
+
+If the {invoke} keyword is used, no other keywords can be used, and a
+previous python command must have defined the Python function
+referenced by this command.  This invokes the Python function with the
+previously defined arguments and return value processed as explained
+below.  You can invoke the function as many times as you wish in your
+input script.
+
+The {input} keyword defines how many arguments {N} the Python function
+expects.  If it takes no arguments, then the {input} keyword should
+not be used.  Each argument can be specified directly as a value,
+e.g. 6 or 3.14159 or abc (a string of characters).  The type of each
+argument is specified by the {format} keyword as explained below, so
+that Python will know how to interpret the value.  If the word SELF is
+used for an argument it has a special meaning.  A pointer is passed to
+the Python function which it converts into a reference to LAMMPS
+itself.  This enables the function to call back to LAMMPS through its
+library interface as explained below.  This allows the Python function
+to query or set values internal to LAMMPS which can affect the
+subsequent execution of the input script.  A LAMMPS variable can also
+be used as an argument, specified as v_name, where "name" is the name
+of the variable.  Any style of LAMMPS variable can be used, as defined
+by the "variable"_variable.html command.  Each time the Python
+function is invoked, the LAMMPS variable is evaluated and its value is
+passed to the Python function.
+
+The {return} keyword is only needed if the Python function returns a
+value.  The specified {varReturn} must be of the form v_name, where
+"name" is the name of a python-style LAMMPS variable, defined by the
+"variable"_variable.html command.  The Python function can return a
+numeric or string value, as specified by the {format} keyword.
+
+As explained on the "variable"_variable.html doc page, the definition
+of a python-style variable associates a Python function name with the
+variable.  This must match the {func} setting for this command.  For
+exampe these two commands would be self-consistent:
+
+variable foo python myMultiply
+python myMultiply return v_foo format f file funcs.py :pre
+
+The two commands can appear in either order in the input script so
+long as both are specified before the Python function is invoked for
+the first time.
+
+The {format} keyword must be used if the {input} or {return} keyword
+is used.  It defines an {fstring} with M characters, where M = sum of
+number of inputs and outputs.  The order of characters corresponds to
+the N inputs, followed by the return value (if it exists).  Each
+character must be one of the following: "i" for integer, "f" for
+floating point, "s" for string, or "p" for SELF.  Each character
+defines the type of the corresponding input or output value of the
+Python function and affects the type conversion that is performed
+internally as data is passed back and forth between LAMMPS and Python.
+Note that it is permissible to use a "python-style
+variable"_variable.html in a LAMMPS command that allows for an
+equal-style variable as an argument, but only if the output of the
+Python function is flagged as a numeric value ("i" or "f") via the
+{format} keyword.
+
+Either the {file}, {here}, or {exists} keyword must be used, but only
+one of them.  These keywords specify what Python code to load into the
+Python interpreter.  The {file} keyword gives the name of a file,
+which should end with a ".py" suffix, which contains Python code.  The
+code will be immediately loaded into and run in the "main" module of
+the Python interpreter.  Note that Python code which contains a
+function definition does not "execute" the function when it is run; it
+simply defines the function so that it can be invoked later.
+
+The {here} keyword does the same thing, except that the Python code
+follows as a single argument to the {here} keyword.  This can be done
+using triple quotes as delimiters, as in the examples above.  This
+allows Python code to be listed verbatim in your input script, with
+proper indentation, blank lines, and comments, as desired.  See
+"Section 3.2"_Section_commands.html#cmd_2, for an explanation of how
+triple quotes can be used as part of input script syntax.
+
+The {exists} keyword takes no argument.  It means that Python code
+containing the required Python function defined by the {func} setting,
+is assumed to have been previously loaded by another python command.
+
+Note that the Python code that is loaded and run must contain a
+function with the specified {func} name.  To operate properly when
+later invoked, the the function code must match the {input} and
+{return} and {format} keywords specified by the python command.
+Otherwise Python will generate an error.
+
+:line
+
+This section describes how Python code can be written to work with
+LAMMPS.
+
+Whether you load Python code from a file or directly from your input
+script, via the {file} and {here} keywords, the code can be identical.
+It must be indented properly as Python requires.  It can contain
+comments or blank lines.  If the code is in your input script, it
+cannot however contain triple-quoted Python strings, since that will
+conflict with the triple-quote parsing that the LAMMPS input script
+performs.
+
+All the Python code you specify via one or more python commands is
+loaded into the Python "main" module, i.e. __main__.  The code can
+define global variables or statements that are outside of function
+definitions.  It can contain multiple functions, only one of which
+matches the {func} setting in the python command.  This means you can
+use the {file} keyword once to load several functions, and the
+{exists} keyword thereafter in subsequent python commands to access
+the other functions previously loaded.
+
+A Python function you define (or more generally, the code you load)
+can import other Python modules or classes, it can make calls to other
+system functions or functions you define, and it can access or modify
+global variables (in the "main" module) which will persist between
+successive function calls.  The latter can be useful, for example, to
+prevent a function from being invoke multiple times per timestep by
+different commands in a LAMMPS input script that access the returned
+python-style variable associated with the function.  For example,
+consider this function loaded with two global variables defined
+outside the function:
+
+nsteplast = -1
+nvaluelast = 0 :pre
+
+def expensive(nstep):
+  global nsteplast,nvaluelast
+  if nstep == nsteplast: return nvaluelast
+  nsteplast = nstep  
+  # perform complicated calculation
+  nvalue = ...
+  nvaluelast = nvalue
+  return nvalue :pre
+
+Nsteplast stores the previous timestep the function was invoked
+(passed as an argument to the function).  Nvaluelast stores the return
+value computed on the last function invocation.  If the function is
+invoked again on the same timestep, the previous value is simply
+returned, without re-computing it.  The "global" statement inside the
+Python function allows it to overwrite the global variables.
+
+Note that if you load Python code multiple times (via multiple python
+commands), you can overwrite previously loaded variables and functions
+if you are not careful.  E.g. if the code above were loaded twice, the
+global variables would be re-initialized, which might not be what you
+want.  Likewise, if a function with the same name exists in two chunks
+of Python code you load, the function loaded second will override the
+function loaded first.
+
+It's important to realize that if you are running LAMMPS in parallel,
+each MPI task will load the Python interpreter and execute a local
+copy of the Python function(s) you define.  There is no connection
+between the Python interpreters running on different processors.  
+This implies three important things.
+
+First, if you put a print statement in your Python function, you will
+see P copies of the output, when running on P processors.  If the
+prints occur at (nearly) the same time, the P copies of the output may
+be mixed together.  Welcome to the world of parallel programming and
+debugging.
+
+Second, if your Python code loads modules that are not pre-loaded by
+the Python library, then it will load the module from disk.  This may
+be a bottleneck if 1000s of processors try to load a module at the
+same time.  On some large supercomputers, loading of modules from disk
+by Python may be disabled.  In this case you would need to pre-build a
+Python library that has the required modules pre-loaded and link
+LAMMPS with that library.
+
+Third, if your Python code calls back to LAMMPS (discussed in the
+next section) and causes LAMMPS to perform an MPI operation requires
+global communication (e.g. via MPI_Allreduce), such as computing the
+global temperature of the system, then you must insure all your Python
+functions (running independently on different processors) call back to
+LAMMPS.  Otherwise the code may hang.
+
+:line
+
+Your Python function can "call back" to LAMMPS through its
+library interface, if you use the SELF input to pass Python
+a pointer to LAMMPS.  The mechanism for doing this in your
+Python function is as follows:
+
+def foo(lmpptr,...):
+  from lammps import lammps
+  lmp = lammps(ptr=lmpptr)
+  lmp.command('print "Hello from inside Python"')
+  ... :pre
+
+The function definition must include a variable (lmpptr in this case)
+which corresponds to SELF in the python command.  The first line of
+the function imports the Python module lammps.py in the python dir of
+the distribution.  The second line creates a Python object "lmp" which
+wraps the instance of LAMMPS that called the function.  The
+"ptr=lmpptr" argument is what makes that happen.  The thrid line
+invokes the command() function in the LAMMPS library interface.  It
+takes a single string argument which is a LAMMPS input script command
+for LAMMPS to execute, the same as if it appeared in your input
+script.  In this case, LAMMPS should output
+
+Hello from inside Python :pre
+
+to the screen and log file.  Note that since the LAMMPS print command
+itself takes a string in quotes as its argument, the Python string
+must be delimited with a different style of quotes.
+
+"Section 11.7"_Section_python.html#py_7 describes the syntax for how
+Python wraps the various functions included in the LAMMPS library
+interface.
+
+A more interesting example is in the examples/python/in.python script
+which loads and runs the following function from examples/python/funcs.py:
+
+def loop(N,cut0,thresh,lmpptr):
+  print "LOOP ARGS",N,cut0,thresh,lmpptr
+  from lammps import lammps
+  lmp = lammps(ptr=lmpptr)
+  natoms = lmp.get_natoms() :pre
+  
+  for i in range(N):
+    cut = cut0 + i*0.1 :pre
+
+    lmp.set_variable("cut",cut)                 # set a variable in LAMMPS
+    lmp.command("pair_style lj/cut ${cut}")     # LAMMPS command
+    #lmp.command("pair_style lj/cut %d" % cut)  # LAMMPS command option :pre
+
+    lmp.command("pair_coeff * * 1.0 1.0")       # ditto
+    lmp.command("run 10")                       # ditto
+    pe = lmp.extract_compute("thermo_pe",0,0)   # extract total PE from LAMMPS
+    print "PE",pe/natoms,thresh
+    if pe/natoms < thresh: return :pre
+
+with these input script commands:
+
+python          loop input 4 10 1.0 -4.0 SELF format iffp file funcs.py
+python          loop invoke :pre
+
+This has the effect of looping over a series of 10 short runs (10
+timesteps each) where the pair style cutoff is increased from a value
+of 1.0 in distance units, in increments of 0.1.  The looping stops
+when the per-atom potential energy falls below a threshhold of -4.0 in
+energy units.  More generally, Python can be used to implement a loop
+with complex logic, much more so than can be created using the LAMMPS
+"jump"_jump.html and "if"_if.html commands.
+
+Several LAMMPS library functions are called from the loop function.
+Get_natoms() returns the number of atoms in the simulation, so that it
+can be used to normalize the potential energy that is returned by
+extract_compute() for the "thermo_pe" compute that is defined by
+default for LAMMPS thermodynamic output.  Set_variable() sets the
+value of a string variable defined in LAMMPS.  This library function
+is a useful way for a Python function to return multiple values to
+LAMMPS, more than the single value that can be passed back via a
+return statement.  This cutoff value in the "cut" variable is then
+substituted (by LAMMPS) in the pair_style command that is executed
+next.  Alternatively, the "LAMMPS command option" line could be used
+in place of the 2 preceeding lines, to have Python insert the value
+into the LAMMPS command string.
+
+IMPORTANT NOTE: When using the callback mechanism just described,
+recognize that there are some operations you should not attempt
+because LAMMPS cannot execute them correctly.  If the Python function
+is invoked between runs in the LAMMPS input script, then it should be
+OK to invoke any LAMMPS input script command via the library interface
+command() or file() functions, so long as the command would work if it
+were executed in the LAMMPS input script directly at the same point.
+
+However, a Python function can also be invoked during a run, whenever
+an associated LAMMPS variable it is assigned to is evaluted.  If the
+variable is an input argument to another LAMMPS command (e.g. "fix
+setforce"_fix_setforce.html), then the Python function will be invoked
+inside the class for that command, in one of its methods that is
+invoked in the middle of a timestep.  You cannot execute arbitrary
+input script commands from the Python function (again, via the
+command() or file() functions) at that point in the run and expect it
+to work.  Other library functions such as those that invoke computes
+or other variables may have hidden side effects as well.  In these
+cases, LAMMPS has no simple way to check that something illogical is
+being attempted.
+
+:line
+
+If you run Python code directly on your workstation, either
+interactively or by using Python to launch a Python script stored in a
+file, and your code has an error, you will typically see informative
+error messages.  That is not the case when you run Python code from
+LAMMPS using an embedded Python interpreter.  The code will typically
+fail silently.  LAMMPS will catch some errors but cannot tell you
+where in the Python code the problem occurred.  For example, if the
+Python code cannot be loaded and run because it has syntax or other
+logic errors, you may get an error from Python pointing to the
+offending line, or you may get one of these generic errors from
+LAMMPS:
+
+Could not process Python file
+Could not process Python string :pre
+
+When the Python function is invoked, if it does not return properly,
+you will typically get this generic error from LAMMPS:
+
+Python function evaluation failed :pre
+
+Here are three suggestions for debugging your Python code while
+running it under LAMMPS.
+
+First, don't run it under LAMMPS, at least to start with!  Debug it
+using plain Python.  Load and invoke your function, pass it arguments,
+check return values, etc.
+
+Second, add Python print statements to the function to check how far
+it gets and intermediate values it calculates.  See the discussion
+above about printing from Python when running in parallel.
+
+Third, use Python exception handling.  For example, say this statement
+in your Python function is failing, because you have not initialized the
+variable foo:
+
+foo += 1 :pre
+
+If you put one (or more) statements inside a "try" statement,
+like this:
+
+import exceptions
+print "Inside simple function"
+try:
+  foo += 1      # one or more statements here
+except Exception, e:
+  print "FOO error:",e :pre
+
+then you will get this message printed to the screen:
+
+FOO error: local variable 'foo' referenced before assignment :pre
+
+If there is no error in the try statements, then nothing is printed.
+Either way the function continues on (unless you put a return or
+sys.exit() in the except clause).
+
+:line
+
+[Restrictions:]
+
+This command is part of the PYTHON package.  It is only enabled if
+LAMMPS was built with that package.  See the "Making
+LAMMPS"_Section_start.html#start_3 section for more info.
+
+Building LAMMPS with the PYTHON package will link LAMMPS with the
+Python library on your system.  Settings to enable this are in the
+lib/python/Makefile.lammps file.  See the lib/python/README file for
+information on those settings.
+
+If you use Python code which calls back to LAMMPS, via the SELF input
+argument explained above, there is an extra step required when
+building LAMMPS.  LAMMPS must also be built as a shared library and
+your Python function must be able to to load the Python module in
+python/lammps.py that wraps the LAMMPS library interface.  These are
+the same steps required to use Python by itself to wrap LAMMPS.
+Details on these steps are explained in "Section
+python"_Section.python.html.  Note that it is important that the
+stand-alone LAMMPS executable and the LAMMPS shared library be
+consistent (built from the same source code files) in order for this
+to work.  If the two have been built at different times using
+different source files, problems may occur.
+
+As described above, you can use the python command to invoke a Python
+function which calls back to LAMMPS through its Python-wrapped library
+interface.  However you cannot do the opposite.  I.e. you cannot call
+LAMMPS from Python and invoke the python command to "callback" to
+Python and execute a Python function.  LAMMPS will generate an error
+if you try to do that.  Note that we think there actually should be a
+way to do that, but haven't yet been able to figure out how to do it
+successfully.
+
+[Related commands:]
+
+"shell"_shell.html, "variable"_variable.html
+
+[Default:] none
diff --git a/doc/variable.html b/doc/variable.html
index 867744dc42..cf8e5d66ea 100644
--- a/doc/variable.html
+++ b/doc/variable.html
@@ -17,7 +17,8 @@
 </PRE>
 <UL><LI>name = name of variable to define 
 
-<LI>style = <I>delete</I> or <I>index</I> or <I>loop</I> or <I>world</I> or <I>universe</I> or <I>uloop</I> or <I>string</I> or <I>format</I> or <I>getenv</I> or <I>file</I> or <I>atomfile</I> or <I>equal</I> or <I>atom</I> 
+<LI>style = <I>delete</I> or <I>index</I> or <I>loop</I> or <I>world</I> or <I>universe</I> or
+<I>uloop</I> or <I>string</I> or <I>format</I> or <I>getenv</I> or <I>file</I> or <I>atomfile</I> or <I>python</I> or <I>equal</I> or <I>atom</I> 
 
 <PRE>  <I>delete</I> = no args
   <I>index</I> args = one or more strings
@@ -45,6 +46,7 @@
   <I>getenv</I> arg = one string
   <I>file</I> arg = filename
   <I>atomfile</I> arg = filename
+  <I>python</I> arg = function
   <I>equal</I> or <I>atom</I> args = one formula containing numbers, thermo keywords, math operations, group functions, atom values and vectors, compute/fix/variable references
     numbers = 0.0, 100, -5.4, 2.8e-4, etc
     constants = PI
@@ -87,6 +89,7 @@ variable b equal xcm(mol1,x)/2.0
 variable b equal c_myTemp
 variable b atom x*y/vol
 variable foo string myfile
+variable myPy python increase
 variable f file values.txt
 variable temp world 300.0 310.0 320.0 ${Tfinal}
 variable x universe 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
@@ -116,7 +119,9 @@ command) or used as input to an averaging fix (see the <A HREF = "fix_ave_spatia
 ave/spatial</A> and <A HREF = "fix_ave_atom.html">fix ave/atom</A>
 commands).  Variables of style <I>atomfile</I> can be used anywhere in an
 input script that atom-style variables are used; they get their
-per-atom values from a file rather than from a formula.
+per-atom values from a file rather than from a formula.  Variables can
+be hooked to Python functions using code you provide, so that the
+variable gets its value from the evaluation of the Python code.
 </P>
 <P>IMPORTANT NOTE: As discussed in <A HREF = "Section_commands.html#cmd_2">Section
 3.2</A> of the manual, an input script can
@@ -138,11 +143,31 @@ different values when it is evaluated at different times during a
 simulation.
 </P>
 <P>IMPORTANT NOTE: When the input script line is encountered that defines
-a variable of style <I>equal</I> or <I>atom</I> that contains a formula, the
-formula is NOT immediately evaluated and the result stored.  See the
-discussion below about "Immediate Evaluation of Variables" if you want
-to do this.  This is also true of the <I>format</I> style variable
-since it evaluates another variable when it is invoked.
+a variable of style <I>equal</I> or <I>atom</I> or <I>python</I> that contains a
+formula or Python code, the formula is NOT immediately evaluated and
+the result stored.  See the discussion below about "Immediate
+Evaluation of Variables" if you want to do this.  This is also true of
+the <I>format</I> style variable since it evaluates another variable when
+it is invoked.
+</P>
+<P>IMPORTANT NOTE: Variables of style <I>equal</I> and <I>atom</I> can be used as
+inputs to various other LAMMPS commands which evaluate their formulas
+as needed, e.g. at different timesteps during a <A HREF = "run.html">run</A>.
+Variables of style <I>python</I> can be used in place of an equal-style
+variable so long as the associated Python function, as defined by the
+<A HREF = "python.html">python</A> command, returns a numeric value.  Thus any
+command that states it can use an equal-style variable as an argument,
+can also use such a python-style variable.  This means that when the
+LAMMPS command evaluates the variable, the Python function will be
+executed.
+</P>
+<P>When the input script line is encountered that defines
+a variable of style <I>equal</I> or <I>atom</I> or <I>python</I> that contains a
+formula or Python code, the formula is NOT immediately evaluated and
+the result stored.  See the discussion below about "Immediate
+Evaluation of Variables" if you want to do this.  This is also true of
+the <I>format</I> style variable since it evaluates another variable when
+it is invoked.
 </P>
 <P>IMPORTANT NOTE: When a variable command is encountered in the input
 script and the variable name has already been specified, the command
@@ -155,12 +180,12 @@ means that using the <A HREF = "Section_start.html#start_7">command-line switch<
 script.
 </P>
 <P>There are two exceptions to this rule.  First, variables of style
-<I>string</I>, <I>getenv</I>, <I>equal</I> and <I>atom</I> ARE redefined each time the
-command is encountered.  This allows these style of variables to be
-redefined multiple times in an input script.  In a loop, this means
-the formula associated with an <I>equal</I> or <I>atom</I> style variable can
-change if it contains a substitution for another variable, e.g. $x or
-v_x.
+<I>string</I>, <I>getenv</I>, <I>equal</I>, <I>atom</I>, and <I>python</I> ARE redefined each
+time the command is encountered.  This allows these style of variables
+to be redefined multiple times in an input script.  In a loop, this
+means the formula associated with an <I>equal</I> or <I>atom</I> style variable
+can change if it contains a substitution for another variable, e.g. $x
+or v_x.
 </P>
 <P>Second, as described below, if a variable is iterated on to the end of
 its list of strings via the <A HREF = "next.html">next</A> command, it is removed
@@ -202,13 +227,15 @@ variable    a delete
 </PRE>
 <HR>
 
-<P>This section describes how various variable styles are defined and
-what they store.  Many of the styles store one or more strings.  Note
-that a single string can contain spaces (multiple words), if it is
-enclosed in quotes in the variable command.  When the variable is
-substituted for in another input script command, its returned string
-will then be interpreted as multiple arguments in the expanded
-command.
+<P>This section describes how all the various variable styles are defined
+and what they store.  Except for the <I>equal</I> and <I>atom</I> styles,
+which are explaine in the next section.
+</P>
+<P>Many of the styles store one or more strings.  Note that a single
+string can contain spaces (multiple words), if it is enclosed in
+quotes in the variable command.  When the variable is substituted for
+in another input script command, its returned string will then be
+interpreted as multiple arguments in the expanded command.
 </P>
 <P>For the <I>index</I> style, one or more strings are specified.  Initially,
 the 1st string is assigned to the variable.  Each time a
@@ -338,6 +365,31 @@ will be assigned to that atom.  IDs can be listed in any order.
 for all atoms is first set to 0.0.  Thus values for atoms whose ID
 does not appear in the set, will remain 0.0.
 </P>
+<P>For the <I>python</I> style a Python function name is provided.  This needs
+to match a function name specified in a <A HREF = "python.html">python</A> command
+which returns a value to this variable as defined by its <I>return</I>
+keyword.  For exampe these two commands would be self-consistent:
+</P>
+<PRE>variable foo python myMultiply
+python myMultiply return v_foo format f file funcs.py 
+</PRE>
+<P>The two commands can appear in either order so long as both are
+specified before the Python function is invoked for the first time.
+</P>
+<P>Each time the variable is evaluated, the associated Python function is
+invoked, and the value it returns is also returned by the variable.
+Since the Python function can use other LAMMPS variables as input, or
+query interal LAMMPS quantities to perform its computation, this means
+the variable can return a different value each time it is evaluated.
+</P>
+<P>The type of value stored in the variable is determined by the <I>format</I>
+keyword of the <A HREF = "python.html">python</A> command.  It can be an integer
+(i), floating point (f), or string (s) value.  As mentioned above, if
+it is a numeric value (integer or floating point), then the
+python-style variable can be used in place of an equal-style variable
+anywhere in an input script, e.g. as an argument to another command
+that allows for equal-style variables.
+</P>
 <HR>
 
 <P>For the <I>equal</I> and <I>atom</I> styles, a single string is specified which
diff --git a/doc/variable.txt b/doc/variable.txt
index 1655b4269e..f79e5cd580 100644
--- a/doc/variable.txt
+++ b/doc/variable.txt
@@ -13,7 +13,8 @@ variable command :h3
 variable name style args ... :pre
 
 name = name of variable to define :ulb,l
-style = {delete} or {index} or {loop} or {world} or {universe} or {uloop} or {string} or {format} or {getenv} or {file} or {atomfile} or {equal} or {atom} :l
+style = {delete} or {index} or {loop} or {world} or {universe} or
+{uloop} or {string} or {format} or {getenv} or {file} or {atomfile} or {python} or {equal} or {atom} :l
   {delete} = no args
   {index} args = one or more strings
   {loop} args = N
@@ -40,6 +41,7 @@ style = {delete} or {index} or {loop} or {world} or {universe} or {uloop} or {st
   {getenv} arg = one string
   {file} arg = filename
   {atomfile} arg = filename
+  {python} arg = function
   {equal} or {atom} args = one formula containing numbers, thermo keywords, math operations, group functions, atom values and vectors, compute/fix/variable references
     numbers = 0.0, 100, -5.4, 2.8e-4, etc
     constants = PI
@@ -81,6 +83,7 @@ variable b equal xcm(mol1,x)/2.0
 variable b equal c_myTemp
 variable b atom x*y/vol
 variable foo string myfile
+variable myPy python increase
 variable f file values.txt
 variable temp world 300.0 310.0 320.0 $\{Tfinal\}
 variable x universe 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
@@ -110,7 +113,9 @@ command) or used as input to an averaging fix (see the "fix
 ave/spatial"_fix_ave_spatial.html and "fix ave/atom"_fix_ave_atom.html
 commands).  Variables of style {atomfile} can be used anywhere in an
 input script that atom-style variables are used; they get their
-per-atom values from a file rather than from a formula.
+per-atom values from a file rather than from a formula.  Variables can
+be hooked to Python functions using code you provide, so that the
+variable gets its value from the evaluation of the Python code.
 
 IMPORTANT NOTE: As discussed in "Section
 3.2"_Section_commands.html#cmd_2 of the manual, an input script can
@@ -132,11 +137,31 @@ different values when it is evaluated at different times during a
 simulation.
 
 IMPORTANT NOTE: When the input script line is encountered that defines
-a variable of style {equal} or {atom} that contains a formula, the
-formula is NOT immediately evaluated and the result stored.  See the
-discussion below about "Immediate Evaluation of Variables" if you want
-to do this.  This is also true of the {format} style variable
-since it evaluates another variable when it is invoked.
+a variable of style {equal} or {atom} or {python} that contains a
+formula or Python code, the formula is NOT immediately evaluated and
+the result stored.  See the discussion below about "Immediate
+Evaluation of Variables" if you want to do this.  This is also true of
+the {format} style variable since it evaluates another variable when
+it is invoked.
+
+IMPORTANT NOTE: Variables of style {equal} and {atom} can be used as
+inputs to various other LAMMPS commands which evaluate their formulas
+as needed, e.g. at different timesteps during a "run"_run.html.
+Variables of style {python} can be used in place of an equal-style
+variable so long as the associated Python function, as defined by the
+"python"_python.html command, returns a numeric value.  Thus any
+command that states it can use an equal-style variable as an argument,
+can also use such a python-style variable.  This means that when the
+LAMMPS command evaluates the variable, the Python function will be
+executed.
+
+When the input script line is encountered that defines
+a variable of style {equal} or {atom} or {python} that contains a
+formula or Python code, the formula is NOT immediately evaluated and
+the result stored.  See the discussion below about "Immediate
+Evaluation of Variables" if you want to do this.  This is also true of
+the {format} style variable since it evaluates another variable when
+it is invoked.
 
 IMPORTANT NOTE: When a variable command is encountered in the input
 script and the variable name has already been specified, the command
@@ -149,12 +174,12 @@ means that using the "command-line switch"_Section_start.html#start_7
 script.
 
 There are two exceptions to this rule.  First, variables of style
-{string}, {getenv}, {equal} and {atom} ARE redefined each time the
-command is encountered.  This allows these style of variables to be
-redefined multiple times in an input script.  In a loop, this means
-the formula associated with an {equal} or {atom} style variable can
-change if it contains a substitution for another variable, e.g. $x or
-v_x.
+{string}, {getenv}, {equal}, {atom}, and {python} ARE redefined each
+time the command is encountered.  This allows these style of variables
+to be redefined multiple times in an input script.  In a loop, this
+means the formula associated with an {equal} or {atom} style variable
+can change if it contains a substitution for another variable, e.g. $x
+or v_x.
 
 Second, as described below, if a variable is iterated on to the end of
 its list of strings via the "next"_next.html command, it is removed
@@ -196,13 +221,15 @@ variable    a delete :pre
 
 :line
 
-This section describes how various variable styles are defined and
-what they store.  Many of the styles store one or more strings.  Note
-that a single string can contain spaces (multiple words), if it is
-enclosed in quotes in the variable command.  When the variable is
-substituted for in another input script command, its returned string
-will then be interpreted as multiple arguments in the expanded
-command.
+This section describes how all the various variable styles are defined
+and what they store.  Except for the {equal} and {atom} styles,
+which are explaine in the next section.
+
+Many of the styles store one or more strings.  Note that a single
+string can contain spaces (multiple words), if it is enclosed in
+quotes in the variable command.  When the variable is substituted for
+in another input script command, its returned string will then be
+interpreted as multiple arguments in the expanded command.
 
 For the {index} style, one or more strings are specified.  Initially,
 the 1st string is assigned to the variable.  Each time a
@@ -332,6 +359,31 @@ IMPORTANT NOTE: Every time a set of per-atom lines is read, the value
 for all atoms is first set to 0.0.  Thus values for atoms whose ID
 does not appear in the set, will remain 0.0.
 
+For the {python} style a Python function name is provided.  This needs
+to match a function name specified in a "python"_python.html command
+which returns a value to this variable as defined by its {return}
+keyword.  For exampe these two commands would be self-consistent:
+
+variable foo python myMultiply
+python myMultiply return v_foo format f file funcs.py :pre
+
+The two commands can appear in either order so long as both are
+specified before the Python function is invoked for the first time.
+
+Each time the variable is evaluated, the associated Python function is
+invoked, and the value it returns is also returned by the variable.
+Since the Python function can use other LAMMPS variables as input, or
+query interal LAMMPS quantities to perform its computation, this means
+the variable can return a different value each time it is evaluated.
+
+The type of value stored in the variable is determined by the {format}
+keyword of the "python"_python.html command.  It can be an integer
+(i), floating point (f), or string (s) value.  As mentioned above, if
+it is a numeric value (integer or floating point), then the
+python-style variable can be used in place of an equal-style variable
+anywhere in an input script, e.g. as an argument to another command
+that allows for equal-style variables.
+
 :line
 
 For the {equal} and {atom} styles, a single string is specified which
-- 
GitLab


From 03662ee700d79d269659aa5cd0a4f75c8c9abf37 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 17 Mar 2015 16:06:01 +0000
Subject: [PATCH 344/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13238
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 examples/README                            |   6 +-
 examples/python/funcs.py                   |  22 ++
 examples/python/in.python                  |  64 +++++
 examples/python/log.python.17Mar15.linux.1 | 315 +++++++++++++++++++++
 examples/python/log.python.17Mar15.linux.4 | 315 +++++++++++++++++++++
 5 files changed, 719 insertions(+), 3 deletions(-)
 create mode 100644 examples/python/funcs.py
 create mode 100644 examples/python/in.python
 create mode 100644 examples/python/log.python.17Mar15.linux.1
 create mode 100644 examples/python/log.python.17Mar15.linux.4

diff --git a/examples/README b/examples/README
index 2b72843816..60fc4bebc1 100644
--- a/examples/README
+++ b/examples/README
@@ -88,7 +88,8 @@ peptide:  dynamics of a small solvated peptide chain (5-mer)
 peri:	  Peridynamic model of cylinder impacted by indenter
 pour:     pouring of granular particles into a 3d box, then chute flow
 prd:      parallel replica dynamics of vacancy diffusion in bulk Si
-qeq:      use of the QEQ pacakge for charge equilibration
+python:   use of PYTHON package to invoke Python code from input script
+qeq:      use of QEQ pacakge for charge equilibration
 reax:     RDX and TATB models using the ReaxFF
 rigid:    rigid bodies modeled as independent or coupled
 shear:    sideways shear applied to 2d solid, with and without a void
@@ -106,8 +107,7 @@ accelerate/README for Make.py commands suitable for its example
 scripts.
 
 cd src
-Make.py -j 16 -p none std no-lib no-kokkos reax meam poems reaxc orig \
-  -a lib-all mpi
+Make.py -j 16 -p none std no-lib reax meam poems reaxc orig -a lib-all mpi
 
 Here is how you might run and visualize one of the sample problems:
 
diff --git a/examples/python/funcs.py b/examples/python/funcs.py
new file mode 100644
index 0000000000..2f4830676e
--- /dev/null
+++ b/examples/python/funcs.py
@@ -0,0 +1,22 @@
+# Python function that implements a loop of short runs
+# calls back to LAMMPS via "lmp" instance
+# lammps() must be called with ptr=lmpptr for this to work
+
+def loop(N,cut0,thresh,lmpptr):
+  print "LOOP ARGS",N,cut0,thresh,lmpptr
+  from lammps import lammps
+  lmp = lammps(ptr=lmpptr)
+  natoms = lmp.get_natoms()
+  
+  for i in range(N):
+    cut = cut0 + i*0.1
+
+    lmp.set_variable("cut",cut)                 # set a variable in LAMMPS
+    lmp.command("pair_style lj/cut ${cut}")     # LAMMPS command
+    #lmp.command("pair_style lj/cut %d" % cut)  # LAMMPS command option
+
+    lmp.command("pair_coeff * * 1.0 1.0")       # ditto
+    lmp.command("run 10")                       # ditto
+    pe = lmp.extract_compute("thermo_pe",0,0)   # extract total PE from LAMMPS
+    print "PE",pe/natoms,thresh
+    if pe/natoms < thresh: return
diff --git a/examples/python/in.python b/examples/python/in.python
new file mode 100644
index 0000000000..cb2013fdd3
--- /dev/null
+++ b/examples/python/in.python
@@ -0,0 +1,64 @@
+# 3d Lennard-Jones melt with Python functions added
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+region		box block 0 10 0 10 0 10
+create_box	1 box
+create_atoms	1 box
+mass		1 1.0
+
+velocity	all create 1.44 87287 loop geom
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+run		10
+
+# 1st Python function
+# example of catching a syntax error
+
+python          simple here """
+def simple():
+  import exceptions
+  print "Inside simple function"
+  try:
+    foo += 1
+  except Exception, e:
+    print "FOO error:",e
+"""
+
+python          simple invoke
+
+# 2nd Python function
+# example of returning the function value to a python-style variable
+# invoke it twice
+
+variable        fact python factorial
+python          factorial input 1 v_n return v_fact format ii here """
+def factorial(n):
+  if n == 1: return 1
+  return n*factorial(n-1)
+"""
+
+variable        n string 10
+python          factorial invoke
+print           "Factorial of $n = ${fact}"
+
+variable        n string 20
+python          factorial invoke
+print           "Factorial of $n = ${fact}"
+
+# 3rd Python function
+# example of calling back to LAMMPS and writing a run loop in Python
+
+variable        cut string 0.0
+
+python          loop input 4 10 1.0 -4.0 SELF format iffp file funcs.py
+python          loop invoke
diff --git a/examples/python/log.python.17Mar15.linux.1 b/examples/python/log.python.17Mar15.linux.1
new file mode 100644
index 0000000000..9d3d865680
--- /dev/null
+++ b/examples/python/log.python.17Mar15.linux.1
@@ -0,0 +1,315 @@
+LAMMPS (12 Mar 2015)
+# 3d Lennard-Jones melt
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
+region		box block 0 10 0 10 0 10
+create_box	1 box
+Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
+  1 by 1 by 1 MPI processor grid
+create_atoms	1 box
+Created 4000 atoms
+mass		1 1.0
+
+velocity	all create 1.44 87287 loop geom
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+run		10
+Neighbor list info ...
+  1 neighbor list requests
+  update every 1 steps, delay 0 steps, check yes
+  master list distance cutoff = 2.8
+Memory usage per processor = 2.69271 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0         1.44   -6.7733681            0   -4.6139081   -5.0199732 
+      10    1.1259767   -6.3010653            0   -4.6125225   -2.5704638 
+Loop time of 0.03213 on 1 procs for 10 steps with 4000 atoms
+
+Pair  time (%) = 0.0242701 (75.5371)
+Neigh time (%) = 0.006531 (20.3268)
+Comm  time (%) = 0.000502825 (1.56497)
+Outpt time (%) = 2.09808e-05 (0.0652998)
+Other time (%) = 0.00080514 (2.50588)
+
+Nlocal:    4000 ave 4000 max 4000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    5841 ave 5841 max 5841 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    155984 ave 155984 max 155984 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 155984
+Ave neighs/atom = 38.996
+Neighbor list builds = 1
+Dangerous builds = 0
+
+# 1st Python function
+# example of catching a syntax error
+
+python          simple here """
+def simple():
+  import exceptions
+  print "Inside simple function"
+  try:
+    foo += 1
+  except Exception, e:
+    print "FOO error:",e
+"""
+
+python          simple invoke
+
+# 2nd Python function
+# example of returning the function value to a python-style variable
+# invoke it twice
+
+variable        fact python factorial
+python          factorial input 1 v_n return v_fact format ii here """
+def factorial(n):
+  if n == 1: return 1
+  return n*factorial(n-1)
+"""
+
+variable        n string 10
+python          factorial invoke
+print           "Factorial of $n = ${fact}"
+Factorial of 10 = 3628800
+
+variable        n string 20
+python          factorial invoke
+print           "Factorial of $n = ${fact}"
+Factorial of 20 = 2432902008176640000
+
+# 3rd Python function
+# example of calling back to LAMMPS and writing a run loop in Python
+
+variable        cut string 0.0
+
+python          loop input 4 10 1.0 -4.0 SELF format iffp file funcs.py
+python          loop invoke
+pair_style lj/cut ${cut}
+pair_style lj/cut 1.0
+pair_coeff * * 1.0 1.0
+run 10
+Neighbor list info ...
+  1 neighbor list requests
+  update every 1 steps, delay 0 steps, check yes
+  master list distance cutoff = 1.3
+Memory usage per processor = 2.78761 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+      10    1.1259767  0.016557378            0    1.7051002    1.2784679 
+      20   0.87608998   0.39300382            0    1.7068103    6.0488236 
+Loop time of 0.00451207 on 1 procs for 10 steps with 4000 atoms
+
+Pair  time (%) = 0.00158691 (35.1704)
+Neigh time (%) = 0.00194287 (43.0594)
+Comm  time (%) = 0.000257015 (5.69617)
+Outpt time (%) = 2.09808e-05 (0.464993)
+Other time (%) = 0.000704288 (15.609)
+
+Nlocal:    4000 ave 4000 max 4000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    2083 ave 2083 max 2083 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    17727 ave 17727 max 17727 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 17727
+Ave neighs/atom = 4.43175
+Neighbor list builds = 1
+Dangerous builds = 0
+pair_style lj/cut ${cut}
+pair_style lj/cut 1.1
+pair_coeff * * 1.0 1.0
+run 10
+Neighbor list info ...
+  1 neighbor list requests
+  update every 1 steps, delay 0 steps, check yes
+  master list distance cutoff = 1.4
+Memory usage per processor = 2.78761 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+      20   0.87608998  -0.33042884            0    0.9833776    8.5817494 
+      30    1.0155079  -0.83166219            0   0.69121891    7.9905553 
+Loop time of 0.00607896 on 1 procs for 10 steps with 4000 atoms
+
+Pair  time (%) = 0.00298262 (49.0646)
+Neigh time (%) = 0.00210714 (34.6629)
+Comm  time (%) = 0.000262499 (4.31816)
+Outpt time (%) = 2.00272e-05 (0.329451)
+Other time (%) = 0.000706673 (11.6249)
+
+Nlocal:    4000 ave 4000 max 4000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    2087 ave 2087 max 2087 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    21036 ave 21036 max 21036 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 21036
+Ave neighs/atom = 5.259
+Neighbor list builds = 1
+Dangerous builds = 0
+pair_style lj/cut ${cut}
+pair_style lj/cut 1.2
+pair_coeff * * 1.0 1.0
+run 10
+Neighbor list info ...
+  1 neighbor list requests
+  update every 1 steps, delay 0 steps, check yes
+  master list distance cutoff = 1.5
+Memory usage per processor = 2.78761 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+      30    1.0155079   -2.0616558            0  -0.53877467    7.6238572 
+      40    1.0490928   -2.1868324            0  -0.61358669    7.2084131 
+Loop time of 0.00735807 on 1 procs for 10 steps with 4000 atoms
+
+Pair  time (%) = 0.00416398 (56.5906)
+Neigh time (%) = 0.00219989 (29.8976)
+Comm  time (%) = 0.000262022 (3.56101)
+Outpt time (%) = 1.90735e-05 (0.259218)
+Other time (%) = 0.00071311 (9.69153)
+
+Nlocal:    4000 ave 4000 max 4000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    2250 ave 2250 max 2250 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    24095 ave 24095 max 24095 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 24095
+Ave neighs/atom = 6.02375
+Neighbor list builds = 1
+Dangerous builds = 0
+pair_style lj/cut ${cut}
+pair_style lj/cut 1.3
+pair_coeff * * 1.0 1.0
+run 10
+Neighbor list info ...
+  1 neighbor list requests
+  update every 1 steps, delay 0 steps, check yes
+  master list distance cutoff = 1.6
+Memory usage per processor = 2.78761 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+      40    1.0490928   -3.0667608            0    -1.493515    6.2796311 
+      50    1.0764484   -3.1173704            0   -1.5031014    6.0850409 
+Loop time of 0.0085659 on 1 procs for 10 steps with 4000 atoms
+
+Pair  time (%) = 0.00486517 (56.7969)
+Neigh time (%) = 0.00266886 (31.1568)
+Comm  time (%) = 0.000301838 (3.52371)
+Outpt time (%) = 2.00272e-05 (0.233801)
+Other time (%) = 0.000710011 (8.2888)
+
+Nlocal:    4000 ave 4000 max 4000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    2572 ave 2572 max 2572 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    27137 ave 27137 max 27137 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 27137
+Ave neighs/atom = 6.78425
+Neighbor list builds = 1
+Dangerous builds = 0
+pair_style lj/cut ${cut}
+pair_style lj/cut 1.4
+pair_coeff * * 1.0 1.0
+run 10
+Neighbor list info ...
+  1 neighbor list requests
+  update every 1 steps, delay 0 steps, check yes
+  master list distance cutoff = 1.7
+Memory usage per processor = 2.78761 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+      50    1.0764484   -3.6112241            0   -1.9969552    5.4223348 
+      60    1.1101013   -3.6616014            0   -1.9968657    5.2348251 
+Loop time of 0.0091939 on 1 procs for 10 steps with 4000 atoms
+
+Pair  time (%) = 0.00552583 (60.1032)
+Neigh time (%) = 0.00259781 (28.2558)
+Comm  time (%) = 0.000323296 (3.51642)
+Outpt time (%) = 2.00272e-05 (0.217831)
+Other time (%) = 0.000726938 (7.90675)
+
+Nlocal:    4000 ave 4000 max 4000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3013 ave 3013 max 3013 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    30887 ave 30887 max 30887 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 30887
+Ave neighs/atom = 7.72175
+Neighbor list builds = 1
+Dangerous builds = 0
+pair_style lj/cut ${cut}
+pair_style lj/cut 1.5
+pair_coeff * * 1.0 1.0
+run 10
+Neighbor list info ...
+  1 neighbor list requests
+  update every 1 steps, delay 0 steps, check yes
+  master list distance cutoff = 1.8
+Memory usage per processor = 2.78761 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+      60    1.1101013   -3.9655053            0   -2.3007696    4.7849008 
+      70    1.1122144   -3.9657095            0    -2.297805    4.8014106 
+Loop time of 0.0102301 on 1 procs for 10 steps with 4000 atoms
+
+Pair  time (%) = 0.00630403 (61.6225)
+Neigh time (%) = 0.00282717 (27.6359)
+Comm  time (%) = 0.000349283 (3.41428)
+Outpt time (%) = 2.00272e-05 (0.195768)
+Other time (%) = 0.000729561 (7.13154)
+
+Nlocal:    4000 ave 4000 max 4000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3388 ave 3388 max 3388 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    35959 ave 35959 max 35959 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 35959
+Ave neighs/atom = 8.98975
+Neighbor list builds = 1
+Dangerous builds = 0
+pair_style lj/cut ${cut}
+pair_style lj/cut 1.6
+pair_coeff * * 1.0 1.0
+run 10
+Neighbor list info ...
+  1 neighbor list requests
+  update every 1 steps, delay 0 steps, check yes
+  master list distance cutoff = 1.9
+Memory usage per processor = 2.78761 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+      70    1.1122144   -4.1752688            0   -2.5073643    4.4755409 
+      80     1.117224   -4.1831357            0   -2.5077187     4.446079 
+Loop time of 0.011508 on 1 procs for 10 steps with 4000 atoms
+
+Pair  time (%) = 0.00736189 (63.972)
+Neigh time (%) = 0.00303006 (26.3301)
+Comm  time (%) = 0.000365019 (3.17187)
+Outpt time (%) = 2.00272e-05 (0.174028)
+Other time (%) = 0.000730991 (6.35203)
+
+Nlocal:    4000 ave 4000 max 4000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3612 ave 3612 max 3612 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    43239 ave 43239 max 43239 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 43239
+Ave neighs/atom = 10.8097
+Neighbor list builds = 1
+Dangerous builds = 0
diff --git a/examples/python/log.python.17Mar15.linux.4 b/examples/python/log.python.17Mar15.linux.4
new file mode 100644
index 0000000000..11a9693bcb
--- /dev/null
+++ b/examples/python/log.python.17Mar15.linux.4
@@ -0,0 +1,315 @@
+LAMMPS (12 Mar 2015)
+# 3d Lennard-Jones melt
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
+region		box block 0 10 0 10 0 10
+create_box	1 box
+Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
+  1 by 2 by 2 MPI processor grid
+create_atoms	1 box
+Created 4000 atoms
+mass		1 1.0
+
+velocity	all create 1.44 87287 loop geom
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+run		10
+Neighbor list info ...
+  1 neighbor list requests
+  update every 1 steps, delay 0 steps, check yes
+  master list distance cutoff = 2.8
+Memory usage per processor = 2.60344 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0         1.44   -6.7733681            0   -4.6139081   -5.0199732 
+      10    1.1259767   -6.3010653            0   -4.6125225   -2.5704638 
+Loop time of 0.00962114 on 4 procs for 10 steps with 4000 atoms
+
+Pair  time (%) = 0.00643039 (66.836)
+Neigh time (%) = 0.00174427 (18.1296)
+Comm  time (%) = 0.00106865 (11.1073)
+Outpt time (%) = 3.48091e-05 (0.361798)
+Other time (%) = 0.000343025 (3.56532)
+
+Nlocal:    1000 ave 1013 max 989 min
+Histogram: 1 0 1 0 0 1 0 0 0 1
+Nghost:    2901 ave 2912 max 2888 min
+Histogram: 1 0 0 0 1 0 0 1 0 1
+Neighs:    38996 ave 39269 max 38365 min
+Histogram: 1 0 0 0 0 0 0 0 1 2
+
+Total # of neighbors = 155984
+Ave neighs/atom = 38.996
+Neighbor list builds = 1
+Dangerous builds = 0
+
+# 1st Python function
+# example of catching a syntax error
+
+python          simple here """
+def simple():
+  import exceptions
+  print "Inside simple function"
+  try:
+    foo += 1
+  except Exception, e:
+    print "FOO error:",e
+"""
+
+python          simple invoke
+
+# 2nd Python function
+# example of returning the function value to a python-style variable
+# invoke it twice
+
+variable        fact python factorial
+python          factorial input 1 v_n return v_fact format ii here """
+def factorial(n):
+  if n == 1: return 1
+  return n*factorial(n-1)
+"""
+
+variable        n string 10
+python          factorial invoke
+print           "Factorial of $n = ${fact}"
+Factorial of 10 = 3628800
+
+variable        n string 20
+python          factorial invoke
+print           "Factorial of $n = ${fact}"
+Factorial of 20 = 2432902008176640000
+
+# 3rd Python function
+# example of calling back to LAMMPS and writing a run loop in Python
+
+variable        cut string 0.0
+
+python          loop input 4 10 1.0 -4.0 SELF format iffp file funcs.py
+python          loop invoke
+pair_style lj/cut ${cut}
+pair_style lj/cut 1.0
+pair_coeff * * 1.0 1.0
+run 10
+Neighbor list info ...
+  1 neighbor list requests
+  update every 1 steps, delay 0 steps, check yes
+  master list distance cutoff = 1.3
+Memory usage per processor = 2.63679 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+      10    1.1259767  0.016557378            0    1.7051002    1.2784679 
+      20   0.87608998   0.39300382            0    1.7068103    6.0488236 
+Loop time of 0.00155491 on 4 procs for 10 steps with 4000 atoms
+
+Pair  time (%) = 0.000403821 (25.9708)
+Neigh time (%) = 0.00049901 (32.0926)
+Comm  time (%) = 0.000386357 (24.8476)
+Outpt time (%) = 2.87294e-05 (1.84766)
+Other time (%) = 0.000236988 (15.2413)
+
+Nlocal:    1000 ave 1015 max 987 min
+Histogram: 1 0 0 1 0 1 0 0 0 1
+Nghost:    943 ave 956 max 928 min
+Histogram: 1 0 0 0 1 0 1 0 0 1
+Neighs:    4431.75 ave 4498 max 4325 min
+Histogram: 1 0 0 0 0 0 1 0 1 1
+
+Total # of neighbors = 17727
+Ave neighs/atom = 4.43175
+Neighbor list builds = 1
+Dangerous builds = 0
+pair_style lj/cut ${cut}
+pair_style lj/cut 1.1
+pair_coeff * * 1.0 1.0
+run 10
+Neighbor list info ...
+  1 neighbor list requests
+  update every 1 steps, delay 0 steps, check yes
+  master list distance cutoff = 1.4
+Memory usage per processor = 2.63679 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+      20   0.87608998  -0.33042884            0    0.9833776    8.5817494 
+      30    1.0155079  -0.83166219            0   0.69121891    7.9905553 
+Loop time of 0.00199097 on 4 procs for 10 steps with 4000 atoms
+
+Pair  time (%) = 0.000789523 (39.6551)
+Neigh time (%) = 0.000541985 (27.2221)
+Comm  time (%) = 0.000392973 (19.7377)
+Outpt time (%) = 2.49147e-05 (1.25138)
+Other time (%) = 0.000241578 (12.1336)
+
+Nlocal:    1000 ave 1019 max 983 min
+Histogram: 1 0 1 0 0 0 1 0 0 1
+Nghost:    945.25 ave 962 max 925 min
+Histogram: 1 0 0 0 1 0 0 1 0 1
+Neighs:    5259 ave 5343 max 5125 min
+Histogram: 1 0 0 0 0 1 0 0 0 2
+
+Total # of neighbors = 21036
+Ave neighs/atom = 5.259
+Neighbor list builds = 1
+Dangerous builds = 0
+pair_style lj/cut ${cut}
+pair_style lj/cut 1.2
+pair_coeff * * 1.0 1.0
+run 10
+Neighbor list info ...
+  1 neighbor list requests
+  update every 1 steps, delay 0 steps, check yes
+  master list distance cutoff = 1.5
+Memory usage per processor = 2.63679 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+      30    1.0155079   -2.0616558            0  -0.53877467    7.6238572 
+      40    1.0490928   -2.1868324            0  -0.61358669    7.2084131 
+Loop time of 0.00233454 on 4 procs for 10 steps with 4000 atoms
+
+Pair  time (%) = 0.00106812 (45.7528)
+Neigh time (%) = 0.000583589 (24.9981)
+Comm  time (%) = 0.000406563 (17.4152)
+Outpt time (%) = 2.41399e-05 (1.03403)
+Other time (%) = 0.000252128 (10.7999)
+
+Nlocal:    1000 ave 1013 max 984 min
+Histogram: 1 0 0 1 0 0 0 0 1 1
+Nghost:    1023 ave 1035 max 1005 min
+Histogram: 1 0 0 0 0 1 0 0 0 2
+Neighs:    6023.75 ave 6093 max 5953 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 24095
+Ave neighs/atom = 6.02375
+Neighbor list builds = 1
+Dangerous builds = 0
+pair_style lj/cut ${cut}
+pair_style lj/cut 1.3
+pair_coeff * * 1.0 1.0
+run 10
+Neighbor list info ...
+  1 neighbor list requests
+  update every 1 steps, delay 0 steps, check yes
+  master list distance cutoff = 1.6
+Memory usage per processor = 2.63679 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+      40    1.0490928   -3.0667608            0    -1.493515    6.2796311 
+      50    1.0764484   -3.1173704            0   -1.5031014    6.0850409 
+Loop time of 0.00265193 on 4 procs for 10 steps with 4000 atoms
+
+Pair  time (%) = 0.00123417 (46.5387)
+Neigh time (%) = 0.000687182 (25.9125)
+Comm  time (%) = 0.000449538 (16.9514)
+Outpt time (%) = 2.40803e-05 (0.908028)
+Other time (%) = 0.000256956 (9.68938)
+
+Nlocal:    1000 ave 1013 max 974 min
+Histogram: 1 0 0 0 0 0 0 1 0 2
+Nghost:    1184.75 ave 1200 max 1165 min
+Histogram: 1 0 0 0 1 0 0 0 1 1
+Neighs:    6784.25 ave 6922 max 6577 min
+Histogram: 1 0 0 0 0 1 0 0 1 1
+
+Total # of neighbors = 27137
+Ave neighs/atom = 6.78425
+Neighbor list builds = 1
+Dangerous builds = 0
+pair_style lj/cut ${cut}
+pair_style lj/cut 1.4
+pair_coeff * * 1.0 1.0
+run 10
+Neighbor list info ...
+  1 neighbor list requests
+  update every 1 steps, delay 0 steps, check yes
+  master list distance cutoff = 1.7
+Memory usage per processor = 2.63679 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+      50    1.0764484   -3.6112241            0   -1.9969552    5.4223348 
+      60    1.1101013   -3.6616014            0   -1.9968657    5.2348251 
+Loop time of 0.00285125 on 4 procs for 10 steps with 4000 atoms
+
+Pair  time (%) = 0.00141847 (49.7491)
+Neigh time (%) = 0.000675321 (23.6851)
+Comm  time (%) = 0.000490129 (17.19)
+Outpt time (%) = 2.77162e-05 (0.972071)
+Other time (%) = 0.000239611 (8.40371)
+
+Nlocal:    1000 ave 1016 max 981 min
+Histogram: 1 0 0 0 1 0 1 0 0 1
+Nghost:    1402.25 ave 1408 max 1390 min
+Histogram: 1 0 0 0 0 0 0 1 0 2
+Neighs:    7721.75 ave 7798 max 7615 min
+Histogram: 1 0 0 1 0 0 0 0 0 2
+
+Total # of neighbors = 30887
+Ave neighs/atom = 7.72175
+Neighbor list builds = 1
+Dangerous builds = 0
+pair_style lj/cut ${cut}
+pair_style lj/cut 1.5
+pair_coeff * * 1.0 1.0
+run 10
+Neighbor list info ...
+  1 neighbor list requests
+  update every 1 steps, delay 0 steps, check yes
+  master list distance cutoff = 1.8
+Memory usage per processor = 2.63679 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+      60    1.1101013   -3.9655053            0   -2.3007696    4.7849008 
+      70    1.1122144   -3.9657095            0    -2.297805    4.8014106 
+Loop time of 0.00325108 on 4 procs for 10 steps with 4000 atoms
+
+Pair  time (%) = 0.00161421 (49.6517)
+Neigh time (%) = 0.000730813 (22.4791)
+Comm  time (%) = 0.000600517 (18.4713)
+Outpt time (%) = 2.87294e-05 (0.88369)
+Other time (%) = 0.000276804 (8.51423)
+
+Nlocal:    1000 ave 1022 max 982 min
+Histogram: 1 0 0 1 0 1 0 0 0 1
+Nghost:    1595.75 ave 1604 max 1588 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+Neighs:    8989.75 ave 9204 max 8776 min
+Histogram: 1 0 0 0 1 1 0 0 0 1
+
+Total # of neighbors = 35959
+Ave neighs/atom = 8.98975
+Neighbor list builds = 1
+Dangerous builds = 0
+pair_style lj/cut ${cut}
+pair_style lj/cut 1.6
+pair_coeff * * 1.0 1.0
+run 10
+Neighbor list info ...
+  1 neighbor list requests
+  update every 1 steps, delay 0 steps, check yes
+  master list distance cutoff = 1.9
+Memory usage per processor = 2.63679 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+      70    1.1122144   -4.1752688            0   -2.5073643    4.4755409 
+      80     1.117224   -4.1831357            0   -2.5077187     4.446079 
+Loop time of 0.00360203 on 4 procs for 10 steps with 4000 atoms
+
+Pair  time (%) = 0.00191045 (53.0381)
+Neigh time (%) = 0.000787675 (21.8676)
+Comm  time (%) = 0.000629485 (17.4758)
+Outpt time (%) = 2.46167e-05 (0.683413)
+Other time (%) = 0.000249803 (6.93507)
+
+Nlocal:    1000 ave 1013 max 987 min
+Histogram: 1 0 1 0 0 0 0 1 0 1
+Nghost:    1706 ave 1720 max 1693 min
+Histogram: 2 0 0 0 0 0 0 0 1 1
+Neighs:    10809.8 ave 10831 max 10761 min
+Histogram: 1 0 0 0 0 0 0 0 1 2
+
+Total # of neighbors = 43239
+Ave neighs/atom = 10.8097
+Neighbor list builds = 1
+Dangerous builds = 0
-- 
GitLab


From c63d258cc0b5cb7c9f92f1445096c35a7e8149bd Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 17 Mar 2015 16:06:12 +0000
Subject: [PATCH 345/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13239
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 lib/README                           |  2 ++
 lib/python/Makefile.lammps           |  6 ++++
 lib/python/Makefile.lammps.python2.7 |  6 ++++
 lib/python/Makefile.lammps.python3.4 |  6 ++++
 lib/python/README                    | 54 ++++++++++++++++++++++++++++
 5 files changed, 74 insertions(+)
 create mode 100644 lib/python/Makefile.lammps
 create mode 100644 lib/python/Makefile.lammps.python2.7
 create mode 100644 lib/python/Makefile.lammps.python3.4
 create mode 100644 lib/python/README

diff --git a/lib/README b/lib/README
index 291929b115..6a720cb3da 100644
--- a/lib/README
+++ b/lib/README
@@ -37,6 +37,8 @@ meam	      modified embedded atom method (MEAM) potential, MEAM package
                 from Greg Wagner (Sandia)
 molfile       hooks to VMD molfile plugins, used by the USER-MOLFILE package
                 from Axel Kohlmeyer (Temple U) and the VMD development team
+python        hooks to the system Python library, used by the PYTHON package
+                from the LAMMPS development team
 qmmm	      quantum mechanics/molecular mechanics coupling interface
                 from Axel Kohlmeyer (Temple U)
 quip          interface to QUIP/libAtoms framework, USER-QUIP package
diff --git a/lib/python/Makefile.lammps b/lib/python/Makefile.lammps
new file mode 100644
index 0000000000..897e631a5d
--- /dev/null
+++ b/lib/python/Makefile.lammps
@@ -0,0 +1,6 @@
+# Settings that the LAMMPS build will import when this package library is used
+# See the README file for more explanation
+
+python_SYSINC = -I/usr/local/include/python2.7
+python_SYSLIB = -lpython2.7 -lnsl -ldl -lreadline -ltermcap -lpthread -lutil -lm
+python_SYSPATH = 
diff --git a/lib/python/Makefile.lammps.python2.7 b/lib/python/Makefile.lammps.python2.7
new file mode 100644
index 0000000000..897e631a5d
--- /dev/null
+++ b/lib/python/Makefile.lammps.python2.7
@@ -0,0 +1,6 @@
+# Settings that the LAMMPS build will import when this package library is used
+# See the README file for more explanation
+
+python_SYSINC = -I/usr/local/include/python2.7
+python_SYSLIB = -lpython2.7 -lnsl -ldl -lreadline -ltermcap -lpthread -lutil -lm
+python_SYSPATH = 
diff --git a/lib/python/Makefile.lammps.python3.4 b/lib/python/Makefile.lammps.python3.4
new file mode 100644
index 0000000000..897e631a5d
--- /dev/null
+++ b/lib/python/Makefile.lammps.python3.4
@@ -0,0 +1,6 @@
+# Settings that the LAMMPS build will import when this package library is used
+# See the README file for more explanation
+
+python_SYSINC = -I/usr/local/include/python2.7
+python_SYSLIB = -lpython2.7 -lnsl -ldl -lreadline -ltermcap -lpthread -lutil -lm
+python_SYSPATH = 
diff --git a/lib/python/README b/lib/python/README
new file mode 100644
index 0000000000..077c2547d2
--- /dev/null
+++ b/lib/python/README
@@ -0,0 +1,54 @@
+The Makefile.lammps file in this directory is used when building
+LAMMPS with its PYTHON package installed.  The file has several
+settings needed to compile and link LAMMPS with the Python library.
+You should choose a Makefile.lammps.* file compatible with your system
+and your version of Python, and copy it to Makefile.lammps before
+building LAMMPS itself.  You may need to edit one of the provided
+files to match your system.
+
+If you create a new Makefile.lammps file suitable for some version of
+Python on some system, that is not a match to one of the provided
+Makefile.lammps.* files, you can send it to the developers, and we can
+include it in the distribution for others to use.
+
+To illustrate, these are example settings from the
+Makefile.lammps.python2.7 file:
+
+python_SYSINC = -I/usr/local/include/python2.7
+python_SYSLIB = -lpython2.7 -lnsl -ldl -lreadline -ltermcap -lpthread -lutil -lm
+python_SYSPATH = 
+
+python_SYSINC refers to the directory where Python's Python.h file is
+found.  LAMMPS includes this file.
+
+python_SYSLIB refers to the libraries needed to link to from an
+application (LAMMPS in this case) to "embed" Python in the
+application.  The Python library itself is listed (-lpython2.7) are
+are several system libraries needed by Python.
+
+python_SYSPATH = refers to the path (e.g. -L/usr/local/lib) where the
+Python library can be found.  You may not need this setting if the
+path is already included in your LD_LIBRARY_PATH environment variable.
+
+-------------------------
+
+Note that the trickiest issue to figure out for inclusion in
+Makefile.lammps is what system libraries are needed by your Python to
+run in embedded mode on your machine.
+
+Here is what this Python doc page says about it:
+
+https://docs.python.org/2/extending/embedding.html#compiling-and-linking-under-unix-like-systems
+
+"It is not necessarily trivial to find the right flags to pass to your
+compiler (and linker) in order to embed the Python interpreter into
+your application, particularly because Python needs to load library
+modules implemented as C dynamic extensions (.so files) linked against
+it.
+
+To find out the required compiler and linker flags, you can execute
+the pythonX.Y-config script which is generated as part of the
+installation process (a python-config script may also be available)."
+
+It then gives examples of how to use the pythonX.Y-config script
+and further instructions for what to do if that doesn't work.
-- 
GitLab


From b8fbd034c751a13dc534979bfa902317cb9c18cd Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 17 Mar 2015 16:06:46 +0000
Subject: [PATCH 346/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13240
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 bench/README          | 2 +-
 bench/in.chute.scaled | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/bench/README b/bench/README
index 5d1a3bc057..85d71cbb5d 100644
--- a/bench/README
+++ b/bench/README
@@ -82,7 +82,7 @@ also leave off the "-fft fftw3" switch if you do not have the FFTW
 library will be used.
 
 cd src
-Make.py -j 16 -p none molecule manybody kspace granular orig \
+Make.py -j 16 -p none molecule manybody kspace granular rigid orig \
   -cc mpi wrap=icc -fft fftw3 -a file mpi
 
 ----------------------------------------------------------------------
diff --git a/bench/in.chute.scaled b/bench/in.chute.scaled
index cda2445620..7bac8fe12d 100644
--- a/bench/in.chute.scaled
+++ b/bench/in.chute.scaled
@@ -8,7 +8,7 @@ units		lj
 atom_style	sphere
 boundary	p p fs
 newton		off
-communicate	single vel yes
+comm_modify	vel yes
 
 read_data	data.chute
 
-- 
GitLab


From ad91adbedc53b91b5abef43e4d5b99dae3aea59a Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 17 Mar 2015 16:08:01 +0000
Subject: [PATCH 347/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13241
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 lib/python/Makefile.lammps.python3.4 | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/lib/python/Makefile.lammps.python3.4 b/lib/python/Makefile.lammps.python3.4
index 897e631a5d..0418492d2a 100644
--- a/lib/python/Makefile.lammps.python3.4
+++ b/lib/python/Makefile.lammps.python3.4
@@ -1,6 +1,6 @@
 # Settings that the LAMMPS build will import when this package library is used
 # See the README file for more explanation
 
-python_SYSINC = -I/usr/local/include/python2.7
-python_SYSLIB = -lpython2.7 -lnsl -ldl -lreadline -ltermcap -lpthread -lutil -lm
+python_SYSINC = -I/usr/local/include/python3.4m
+python_SYSLIB = -lpython3.4ma -lnsl -ldl -lreadline -ltermcap -lpthread -lutil -lm
 python_SYSPATH = 
-- 
GitLab


From 214509c6af99560b98e1f60e1e1da125250c8b1a Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 17 Mar 2015 16:19:01 +0000
Subject: [PATCH 348/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13243
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index 0df88ba15c..d3e40c8597 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "12 Mar 2015"
+#define LAMMPS_VERSION "14 Mar 2015"
-- 
GitLab


From 782c29a54eb41c47e975fdab67bd5f7bd655b1a6 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 17 Mar 2015 16:19:04 +0000
Subject: [PATCH 349/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13244
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index d99c450e8f..1e04fb74f0 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="12 Mar 2015 version">
+<META NAME="docnumber" CONTENT="14 Mar 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>12 Mar 2015 version 
+<CENTER><H4>14 Mar 2015 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index 833d166399..ee8b1bbbbf 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="12 Mar 2015 version">
+<META NAME="docnumber" CONTENT="14 Mar 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-12 Mar 2015 version :c,h4
+14 Mar 2015 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From 141569b290558172cc246c5fb4152bdfe8dc9438 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 17 Mar 2015 23:09:56 +0000
Subject: [PATCH 350/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13246
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 lib/python/Makefile.lammps.python3.4 | 6 ------
 1 file changed, 6 deletions(-)
 delete mode 100644 lib/python/Makefile.lammps.python3.4

diff --git a/lib/python/Makefile.lammps.python3.4 b/lib/python/Makefile.lammps.python3.4
deleted file mode 100644
index 0418492d2a..0000000000
--- a/lib/python/Makefile.lammps.python3.4
+++ /dev/null
@@ -1,6 +0,0 @@
-# Settings that the LAMMPS build will import when this package library is used
-# See the README file for more explanation
-
-python_SYSINC = -I/usr/local/include/python3.4m
-python_SYSLIB = -lpython3.4ma -lnsl -ldl -lreadline -ltermcap -lpthread -lutil -lm
-python_SYSPATH = 
-- 
GitLab


From a0fdee2d8292e04f445d274dca12fa3d64f2573e Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 17 Mar 2015 23:12:51 +0000
Subject: [PATCH 351/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13247
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_python.html | 5 +++++
 doc/Section_python.txt  | 5 +++++
 doc/python.html         | 5 +++++
 doc/python.txt          | 5 +++++
 4 files changed, 20 insertions(+)

diff --git a/doc/Section_python.html b/doc/Section_python.html
index 705538c9a4..42898d7bbf 100644
--- a/doc/Section_python.html
+++ b/doc/Section_python.html
@@ -114,6 +114,11 @@ check which version of Python you have installed, by simply typing
 
 <A NAME = "py_2"></A><H4>11.2 Overview of using Python from a LAMMPS script 
 </H4>
+<P>IMPORTANT NOTE: It is not currently possible to use the
+<A HREF = "python.html">python</A> command described in this section with Python 3,
+only with Python 2.  The C API changed from Python 2 to 3 and the
+LAMMPS code is not compatible with both.
+</P>
 <P>LAMMPS has a <A HREF = "python.html">python</A> command which can be used in an
 input script to define and execute a Python function that you write
 the code for.  The Python function can also be assigned to a LAMMPS
diff --git a/doc/Section_python.txt b/doc/Section_python.txt
index ae256476be..75d654c60f 100644
--- a/doc/Section_python.txt
+++ b/doc/Section_python.txt
@@ -110,6 +110,11 @@ check which version of Python you have installed, by simply typing
 
 11.2 Overview of using Python from a LAMMPS script :link(py_2),h4
 
+IMPORTANT NOTE: It is not currently possible to use the
+"python"_python.html command described in this section with Python 3,
+only with Python 2.  The C API changed from Python 2 to 3 and the
+LAMMPS code is not compatible with both.
+
 LAMMPS has a "python"_python.html command which can be used in an
 input script to define and execute a Python function that you write
 the code for.  The Python function can also be assigned to a LAMMPS
diff --git a/doc/python.html b/doc/python.html
index caea4dfe96..02193dd770 100644
--- a/doc/python.html
+++ b/doc/python.html
@@ -71,6 +71,11 @@ def loop(lmpptr,N,cut0):
 </PRE>
 <P><B>Description:</B>
 </P>
+<P>IMPORTANT NOTE: It is not currently possible to use the
+<A HREF = "python.html">python</A> command described in this section with Python 3,
+only with Python 2.  The C API changed from Python 2 to 3 and the
+LAMMPS code is not compatible with both.
+</P>
 <P>Define a Python function or execute a previously defined function.
 Arguments, including LAMMPS variables, can be passed to the function
 from the LAMMPS input script and a value returned by the Python
diff --git a/doc/python.txt b/doc/python.txt
index 6843f4e428..334478b41c 100644
--- a/doc/python.txt
+++ b/doc/python.txt
@@ -65,6 +65,11 @@ def loop(lmpptr,N,cut0):
 
 [Description:]
 
+IMPORTANT NOTE: It is not currently possible to use the
+"python"_python.html command described in this section with Python 3,
+only with Python 2.  The C API changed from Python 2 to 3 and the
+LAMMPS code is not compatible with both.
+
 Define a Python function or execute a previously defined function.
 Arguments, including LAMMPS variables, can be passed to the function
 from the LAMMPS input script and a value returned by the Python
-- 
GitLab


From 5e0e0c3838b605c256b94e33fb7a591ce7eeeed6 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 17 Mar 2015 23:13:10 +0000
Subject: [PATCH 352/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13248
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 lib/python/README | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/lib/python/README b/lib/python/README
index 077c2547d2..ddccc1a21a 100644
--- a/lib/python/README
+++ b/lib/python/README
@@ -6,6 +6,10 @@ and your version of Python, and copy it to Makefile.lammps before
 building LAMMPS itself.  You may need to edit one of the provided
 files to match your system.
 
+Note that is not currently possible to use the PYTHON package with
+Python 3, only with Python 2.  The C API changed from Python 2 to 3
+and the LAMMPS code is not compatible with both.
+
 If you create a new Makefile.lammps file suitable for some version of
 Python on some system, that is not a match to one of the provided
 Makefile.lammps.* files, you can send it to the developers, and we can
-- 
GitLab


From 1b78441c5e85f6cd7b70f76f0020e701551e6c5c Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 18 Mar 2015 16:01:32 +0000
Subject: [PATCH 353/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13249
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_commands.txt | 1 +
 1 file changed, 1 insertion(+)

diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt
index 95fa426074..5778a9fa80 100644
--- a/doc/Section_commands.txt
+++ b/doc/Section_commands.txt
@@ -430,6 +430,7 @@ in the command's documentation.
 "prd"_prd.html,
 "print"_print.html,
 "processors"_processors.html,
+"python"_python.html,
 "quit"_quit.html,
 "read_data"_read_data.html,
 "read_dump"_read_dump.html,
-- 
GitLab


From 12db3762ea5e4612129176b0b4b1ab43c5ebcf6c Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 18 Mar 2015 16:01:38 +0000
Subject: [PATCH 354/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13250
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_commands.html | 12 ++++++------
 1 file changed, 6 insertions(+), 6 deletions(-)

diff --git a/doc/Section_commands.html b/doc/Section_commands.html
index d351a5353f..5339fd22a9 100644
--- a/doc/Section_commands.html
+++ b/doc/Section_commands.html
@@ -383,12 +383,12 @@ in the command's documentation.
 <TR ALIGN="center"><TD ><A HREF = "log.html">log</A></TD><TD ><A HREF = "mass.html">mass</A></TD><TD ><A HREF = "minimize.html">minimize</A></TD><TD ><A HREF = "min_modify.html">min_modify</A></TD><TD ><A HREF = "min_style.html">min_style</A></TD><TD ><A HREF = "molecule.html">molecule</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "neb.html">neb</A></TD><TD ><A HREF = "neigh_modify.html">neigh_modify</A></TD><TD ><A HREF = "neighbor.html">neighbor</A></TD><TD ><A HREF = "newton.html">newton</A></TD><TD ><A HREF = "next.html">next</A></TD><TD ><A HREF = "package.html">package</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "pair_coeff.html">pair_coeff</A></TD><TD ><A HREF = "pair_modify.html">pair_modify</A></TD><TD ><A HREF = "pair_style.html">pair_style</A></TD><TD ><A HREF = "pair_write.html">pair_write</A></TD><TD ><A HREF = "partition.html">partition</A></TD><TD ><A HREF = "prd.html">prd</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "print.html">print</A></TD><TD ><A HREF = "processors.html">processors</A></TD><TD ><A HREF = "quit.html">quit</A></TD><TD ><A HREF = "read_data.html">read_data</A></TD><TD ><A HREF = "read_dump.html">read_dump</A></TD><TD ><A HREF = "read_restart.html">read_restart</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "region.html">region</A></TD><TD ><A HREF = "replicate.html">replicate</A></TD><TD ><A HREF = "rerun.html">rerun</A></TD><TD ><A HREF = "reset_timestep.html">reset_timestep</A></TD><TD ><A HREF = "restart.html">restart</A></TD><TD ><A HREF = "run.html">run</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "run_style.html">run_style</A></TD><TD ><A HREF = "set.html">set</A></TD><TD ><A HREF = "shell.html">shell</A></TD><TD ><A HREF = "special_bonds.html">special_bonds</A></TD><TD ><A HREF = "suffix.html">suffix</A></TD><TD ><A HREF = "tad.html">tad</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "temper.html">temper</A></TD><TD ><A HREF = "thermo.html">thermo</A></TD><TD ><A HREF = "thermo_modify.html">thermo_modify</A></TD><TD ><A HREF = "thermo_style.html">thermo_style</A></TD><TD ><A HREF = "timestep.html">timestep</A></TD><TD ><A HREF = "uncompute.html">uncompute</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "undump.html">undump</A></TD><TD ><A HREF = "unfix.html">unfix</A></TD><TD ><A HREF = "units.html">units</A></TD><TD ><A HREF = "variable.html">variable</A></TD><TD ><A HREF = "velocity.html">velocity</A></TD><TD ><A HREF = "write_data.html">write_data</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "write_dump.html">write_dump</A></TD><TD ><A HREF = "write_restart.html">write_restart</A> 
+<TR ALIGN="center"><TD ><A HREF = "print.html">print</A></TD><TD ><A HREF = "processors.html">processors</A></TD><TD ><A HREF = "python.html">python</A></TD><TD ><A HREF = "quit.html">quit</A></TD><TD ><A HREF = "read_data.html">read_data</A></TD><TD ><A HREF = "read_dump.html">read_dump</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "read_restart.html">read_restart</A></TD><TD ><A HREF = "region.html">region</A></TD><TD ><A HREF = "replicate.html">replicate</A></TD><TD ><A HREF = "rerun.html">rerun</A></TD><TD ><A HREF = "reset_timestep.html">reset_timestep</A></TD><TD ><A HREF = "restart.html">restart</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "run.html">run</A></TD><TD ><A HREF = "run_style.html">run_style</A></TD><TD ><A HREF = "set.html">set</A></TD><TD ><A HREF = "shell.html">shell</A></TD><TD ><A HREF = "special_bonds.html">special_bonds</A></TD><TD ><A HREF = "suffix.html">suffix</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "tad.html">tad</A></TD><TD ><A HREF = "temper.html">temper</A></TD><TD ><A HREF = "thermo.html">thermo</A></TD><TD ><A HREF = "thermo_modify.html">thermo_modify</A></TD><TD ><A HREF = "thermo_style.html">thermo_style</A></TD><TD ><A HREF = "timestep.html">timestep</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "uncompute.html">uncompute</A></TD><TD ><A HREF = "undump.html">undump</A></TD><TD ><A HREF = "unfix.html">unfix</A></TD><TD ><A HREF = "units.html">units</A></TD><TD ><A HREF = "variable.html">variable</A></TD><TD ><A HREF = "velocity.html">velocity</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "write_data.html">write_data</A></TD><TD ><A HREF = "write_dump.html">write_dump</A></TD><TD ><A HREF = "write_restart.html">write_restart</A> 
 </TD></TR></TABLE></DIV>
 
 <P>These are additional commands in USER packages, which can be used if
-- 
GitLab


From 636ef51ae4bba459e4835531da51622a2456443e Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 18 Mar 2015 20:45:12 +0000
Subject: [PATCH 355/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13251
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 lib/python/Makefile.lammps         | 6 +++---
 lib/python/Makefile.lammps.python2 | 6 ++++++
 2 files changed, 9 insertions(+), 3 deletions(-)
 create mode 100644 lib/python/Makefile.lammps.python2

diff --git a/lib/python/Makefile.lammps b/lib/python/Makefile.lammps
index 897e631a5d..4fc7a201f1 100644
--- a/lib/python/Makefile.lammps
+++ b/lib/python/Makefile.lammps
@@ -1,6 +1,6 @@
 # Settings that the LAMMPS build will import when this package library is used
 # See the README file for more explanation
 
-python_SYSINC = -I/usr/local/include/python2.7
-python_SYSLIB = -lpython2.7 -lnsl -ldl -lreadline -ltermcap -lpthread -lutil -lm
-python_SYSPATH = 
+python_SYSINC = 
+python_SYSLIB = 
+python_SYSPATH =
diff --git a/lib/python/Makefile.lammps.python2 b/lib/python/Makefile.lammps.python2
new file mode 100644
index 0000000000..8538994694
--- /dev/null
+++ b/lib/python/Makefile.lammps.python2
@@ -0,0 +1,6 @@
+# Settings that the LAMMPS build will import when this package library is used
+# See the README file for more explanation
+
+python_SYSINC = $(shell which python2-config > /dev/null 2>&1 && python2-config --includes || python-config --includes )
+python_SYSLIB = $(shell which python2-config > /dev/null 2>&1 && python2-config --ldflags || python-config --ldflags)
+python_SYSPATH =
-- 
GitLab


From 4825579470c3bb0c01d7e02048008c771a1b0f9c Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 18 Mar 2015 21:39:32 +0000
Subject: [PATCH 356/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13252
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 lib/python/Makefile.lammps | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/lib/python/Makefile.lammps b/lib/python/Makefile.lammps
index 4fc7a201f1..8538994694 100644
--- a/lib/python/Makefile.lammps
+++ b/lib/python/Makefile.lammps
@@ -1,6 +1,6 @@
 # Settings that the LAMMPS build will import when this package library is used
 # See the README file for more explanation
 
-python_SYSINC = 
-python_SYSLIB = 
+python_SYSINC = $(shell which python2-config > /dev/null 2>&1 && python2-config --includes || python-config --includes )
+python_SYSLIB = $(shell which python2-config > /dev/null 2>&1 && python2-config --ldflags || python-config --ldflags)
 python_SYSPATH =
-- 
GitLab


From 4c2103f69528a94082272b8faa75acc4d517acba Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 18 Mar 2015 21:54:52 +0000
Subject: [PATCH 357/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13253
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/Make.py                  |   8 +++
 src/angle_hybrid.h           |   8 +++
 src/atom.h                   |   8 ++-
 src/atom_vec.h               |   4 ++
 src/atom_vec_body.h          |   8 ++-
 src/balance.h                |  12 +++-
 src/comm.h                   |  56 ++++++++++++++++
 src/comm_brick.h             |  32 +++++----
 src/comm_tiled.h             |  28 ++++++++
 src/compute.h                |   6 +-
 src/compute_chunk_atom.h     |  94 ++++++++++++++++++++++++++-
 src/compute_com_chunk.h      |  12 +++-
 src/compute_gyration_chunk.h |  12 +++-
 src/compute_inertia_chunk.h  |  12 +++-
 src/compute_msd_chunk.h      |  16 ++++-
 src/compute_pressure.h       |  14 +++-
 src/compute_property_atom.h  |   4 +-
 src/compute_property_chunk.h |  34 +++++++++-
 src/compute_reduce.h         |   4 ++
 src/compute_stress_atom.h    |   8 +++
 src/compute_temp_chunk.h     |  28 +++++++-
 src/compute_torque_chunk.h   |  12 +++-
 src/compute_vcm_chunk.h      |  12 +++-
 src/create_atoms.h           |  20 ++++++
 src/create_bonds.h           |  60 ++++++++++++++---
 src/delete_atoms.h           |  22 ++++++-
 src/domain.h                 |  12 +++-
 src/dump_custom.h            |  34 ++++++++--
 src/dump_local.h             |   4 ++
 src/fix_adapt.h              |   8 +++
 src/fix_ave_chunk.cpp        |   6 +-
 src/fix_ave_chunk.h          | 122 +++++++++++++++++++++++++++++------
 src/fix_ave_correlate.cpp    |   6 +-
 src/fix_ave_correlate.h      |   2 +-
 src/fix_ave_histo.cpp        |   6 +-
 src/fix_ave_histo.h          |   2 +-
 src/fix_ave_spatial.cpp      |   6 +-
 src/fix_ave_spatial.h        |  14 +++-
 src/fix_ave_time.cpp         |   6 +-
 src/fix_ave_time.h           |  18 ++++--
 src/fix_balance.h            |  16 +++--
 src/fix_group.h              |  24 +++++++
 src/fix_store_state.h        |  16 +++++
 src/fix_temp_csvr.h          |  16 +++--
 src/fix_vector.h             |  56 ++++++++++++++++
 src/force.h                  |  52 +++++++++++----
 src/group.h                  |  32 +++++++++
 src/input.h                  |  26 +++++++-
 src/kspace.h                 |  12 ++++
 src/lammps.h                 |  42 +++++++++++-
 src/modify.h                 |  24 +++++--
 src/molecule.h               |   4 ++
 src/neighbor.h               |   4 ++
 src/output.h                 |  12 +++-
 src/pair.h                   |   4 ++
 src/pair_coul_streitz.h      |  40 ++++++++++++
 src/pair_hybrid.h            |   4 ++
 src/read_data.h              |  60 ++++++++++++++++-
 src/read_dump.h              |   8 ++-
 src/read_restart.h           |  12 ++--
 src/rerun.h                  |   4 ++
 src/thermo.h                 |   8 ++-
 src/variable.h               |  48 ++++++++++----
 src/velocity.h               |   8 +++
 src/write_dump.h             |   6 +-
 65 files changed, 1167 insertions(+), 151 deletions(-)

diff --git a/src/Make.py b/src/Make.py
index 29bcd930c2..b6a13036da 100755
--- a/src/Make.py
+++ b/src/Make.py
@@ -1751,6 +1751,7 @@ class MakeReader:
     varinfo = []
     newlines = []
     pattern = "(\S+\s+=\s+)(.*)"
+    conditional = 0
     multiline = 0
     self.ccindex = self.lmpindex = 0
     
@@ -1758,6 +1759,13 @@ class MakeReader:
       line = line[:-1]
       if "CC =" in line: self.ccindex = len(newlines)
       if "LAMMPS-specific settings" in line: self.lmpindex = len(newlines)
+      if "ifeq" in line:
+        conditional = 1
+        continue
+      if conditional:
+        if "endif" in line:
+          conditional = 0
+          continue
       if multiline:
         if '#' in line: line = line[:line.find('#')]
         morevalues = line.split()
diff --git a/src/angle_hybrid.h b/src/angle_hybrid.h
index 4cddff2c61..46ec7d5959 100644
--- a/src/angle_hybrid.h
+++ b/src/angle_hybrid.h
@@ -78,6 +78,14 @@ E: Angle style hybrid cannot have none as an argument
 
 Self-explanatory.
 
+E: BondAngle coeff for hybrid angle has invalid format
+
+UNDOCUMENTED
+
+E: BondBond coeff for hybrid angle has invalid format
+
+UNDOCUMENTED
+
 E: Angle coeff for hybrid has invalid style
 
 Angle style hybrid uses another angle style as one of its
diff --git a/src/atom.h b/src/atom.h
index 1ba60b6ca5..2de70119a3 100644
--- a/src/atom.h
+++ b/src/atom.h
@@ -302,9 +302,9 @@ E: Atom IDs must be used for molecular systems
 
 Atom IDs are used to identify and find partner atoms in bonds.
 
-E: Invalid atom style
+E: Unknown atom style
 
-The choice of atom style is unknown.
+UNDOCUMENTED
 
 E: Could not find atom_modify first group ID
 
@@ -467,4 +467,8 @@ E: Too many atom sorting bins
 This is likely due to an immense simulation box that has blown up
 to a large size.
 
+U: Invalid atom style
+
+The choice of atom style is unknown.
+
 */
diff --git a/src/atom_vec.h b/src/atom_vec.h
index c1baab248f..ef341d1d0d 100644
--- a/src/atom_vec.h
+++ b/src/atom_vec.h
@@ -162,4 +162,8 @@ E: USER-CUDA package requires a cuda enabled atom_style
 
 Self-explanatory.
 
+E: KOKKOS package requires a kokkos enabled atom_style
+
+UNDOCUMENTED
+
 */
diff --git a/src/atom_vec_body.h b/src/atom_vec_body.h
index 2cea81e80b..a8bca5f12a 100644
--- a/src/atom_vec_body.h
+++ b/src/atom_vec_body.h
@@ -122,9 +122,9 @@ E: Invalid atom_style body command
 
 No body style argument was provided.
 
-E: Invalid body style
+E: Unknown body style
 
-The choice of body style is unknown.
+UNDOCUMENTED
 
 E: Per-processor system is too big
 
@@ -143,4 +143,8 @@ E: Assigning body parameters to non-body atom
 
 Self-explanatory.
 
+U: Invalid body style
+
+The choice of body style is unknown.
+
 */
diff --git a/src/balance.h b/src/balance.h
index 2bf0b95620..54a60de948 100644
--- a/src/balance.h
+++ b/src/balance.h
@@ -105,9 +105,13 @@ E: Cannot balance in z dimension for 2d simulation
 
 Self-explanatory.
 
-E: Balance dynamic string is invalid
+E: Balance shift string is invalid
 
-The string can only contain the characters "x", "y", or "z".
+UNDOCUMENTED
+
+E: Balance rcb cannot be used with comm_style brick
+
+UNDOCUMENTED
 
 E: Lost atoms via balance: original %ld current %ld
 
@@ -119,4 +123,8 @@ This should not occur.  It means two or more cutting plane locations
 are on top of each other or out of order.  Report the problem to the
 developers.
 
+U: Balance dynamic string is invalid
+
+The string can only contain the characters "x", "y", or "z".
+
 */
diff --git a/src/comm.h b/src/comm.h
index 0e6dfa2fbf..87a9a5f9f3 100644
--- a/src/comm.h
+++ b/src/comm.h
@@ -142,4 +142,60 @@ class Comm : protected Pointers {
 
 /* ERROR/WARNING messages:
 
+W: OMP_NUM_THREADS environment is not set.
+
+UNDOCUMENTED
+
+E: Illegal ... command
+
+UNDOCUMENTED
+
+E: Invalid group in comm_modify command
+
+UNDOCUMENTED
+
+E: Comm_modify group != atom_modify first group
+
+UNDOCUMENTED
+
+E: Invalid cutoff in comm_modify command
+
+UNDOCUMENTED
+
+E: Specified processors != physical processors
+
+UNDOCUMENTED
+
+E: Cannot use processors part command without using partitions
+
+UNDOCUMENTED
+
+E: Invalid partitions in processors part command
+
+UNDOCUMENTED
+
+E: Sending partition in processors part command is already a sender
+
+UNDOCUMENTED
+
+E: Receiving partition in processors part command is already a receiver
+
+UNDOCUMENTED
+
+E: Processors grid numa and map style are incompatible
+
+UNDOCUMENTED
+
+E: Processors part option and grid style are incompatible
+
+UNDOCUMENTED
+
+E: Bad grid of processors
+
+UNDOCUMENTED
+
+E: Processor count in z must be 1 for 2d simulation
+
+UNDOCUMENTED
+
 */
diff --git a/src/comm_brick.h b/src/comm_brick.h
index ae84d6c2a8..f39746bc41 100644
--- a/src/comm_brick.h
+++ b/src/comm_brick.h
@@ -92,66 +92,70 @@ class CommBrick : public Comm {
 
 /* ERROR/WARNING messages:
 
-W: OMP_NUM_THREADS environment is not set.
+E: Cannot change to comm_style brick from tiled layout
+
+UNDOCUMENTED
+
+U: OMP_NUM_THREADS environment is not set.
 
 This environment variable must be set appropriately to use the
 USER-OMP pacakge.
 
-E: Bad grid of processors
+U: Bad grid of processors
 
 The 3d grid of processors defined by the processors command does not
 match the number of processors LAMMPS is being run on.
 
-E: Processor count in z must be 1 for 2d simulation
+U: Processor count in z must be 1 for 2d simulation
 
 Self-explanatory.
 
-E: Illegal ... command
+U: Illegal ... command
 
 Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
 
-E: Invalid group in communicate command
+U: Invalid group in communicate command
 
 Self-explanatory.
 
-E: Communicate group != atom_modify first group
+U: Communicate group != atom_modify first group
 
 Self-explanatory.
 
-E: Invalid cutoff in communicate command
+U: Invalid cutoff in communicate command
 
 Specified cutoff must be >= 0.0.
 
-E: Specified processors != physical processors
+U: Specified processors != physical processors
 
 The 3d grid of processors defined by the processors command does not
 match the number of processors LAMMPS is being run on.
 
-E: Cannot use processors part command without using partitions
+U: Cannot use processors part command without using partitions
 
 See the command-line -partition switch.
 
-E: Invalid partitions in processors part command
+U: Invalid partitions in processors part command
 
 Valid partitions are numbered 1 to N and the sender and receiver
 cannot be the same partition.
 
-E: Sending partition in processors part command is already a sender
+U: Sending partition in processors part command is already a sender
 
 Cannot specify a partition to be a sender twice.
 
-E: Receiving partition in processors part command is already a receiver
+U: Receiving partition in processors part command is already a receiver
 
 Cannot specify a partition to be a receiver twice.
 
-E: Processors grid numa and map style are incompatible
+U: Processors grid numa and map style are incompatible
 
 Using numa for gstyle in the processors command requires using
 cart for the map option.
 
-E: Processors part option and grid style are incompatible
+U: Processors part option and grid style are incompatible
 
 Cannot use gstyle numa or custom with the part option.
 
diff --git a/src/comm_tiled.h b/src/comm_tiled.h
index 91b501279e..e5aa3453bc 100644
--- a/src/comm_tiled.h
+++ b/src/comm_tiled.h
@@ -152,4 +152,32 @@ class CommTiled : public Comm {
 
 /* ERROR/WARNING messages:
 
+E: USER-CUDA package does not yet support comm_style tiled
+
+UNDOCUMENTED
+
+E: KOKKOS package does not yet support comm_style tiled
+
+UNDOCUMENTED
+
+E: Cannot yet use comm_style tiled with triclinic box
+
+UNDOCUMENTED
+
+E: Cannot yet use comm_style tiled with multi-mode comm
+
+UNDOCUMENTED
+
+E: Communication cutoff for comm_style tiled cannot exceed periodic box length
+
+UNDOCUMENTED
+
+E: Comm tiled mis-match in box drop brick
+
+UNDOCUMENTED
+
+E: Comm tiled invalid index in box drop brick
+
+UNDOCUMENTED
+
 */
diff --git a/src/compute.h b/src/compute.h
index 57eee05aed..bb8d2b3cbb 100644
--- a/src/compute.h
+++ b/src/compute.h
@@ -189,17 +189,17 @@ E: Compute does not allow an extra compute or fix to be reset
 This is an internal LAMMPS error.  Please report it to the
 developers.
 
-W: Atom with molecule ID = 0 included in compute molecule group
+U: Atom with molecule ID = 0 included in compute molecule group
 
 The group used in a compute command that operates on moleclues
 includes atoms with no molecule ID.  This is probably not what you
 want.
 
-E: Too many molecules for compute
+U: Too many molecules for compute
 
 The limit is 2^31 = ~2 billion molecules.
 
-W: One or more compute molecules has atoms not in group
+U: One or more compute molecules has atoms not in group
 
 The group used in a compute command that operates on moleclues does
 not include all the atoms in some molecules.  This is probably not
diff --git a/src/compute_chunk_atom.h b/src/compute_chunk_atom.h
index aa42a1f0c4..0f8aea18cc 100644
--- a/src/compute_chunk_atom.h
+++ b/src/compute_chunk_atom.h
@@ -118,7 +118,99 @@ Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
 
-W: More than one compute ke/atom
+E: Region ID for compute chunk/atom does not exist
+
+UNDOCUMENTED
+
+E: Compute chunk/atom molecule for non-molecular system
+
+UNDOCUMENTED
+
+E: Compute chunk/atom without bins cannot use discard mixed
+
+UNDOCUMENTED
+
+E: Compute ID for compute chunk/atom does not exist
+
+UNDOCUMENTED
+
+E: Compute chunk/atom compute does not calculate per-atom values
+
+UNDOCUMENTED
+
+E: Compute chunk/atom compute does not calculate a per-atom vector
+
+UNDOCUMENTED
+
+E: Compute chunk/atom compute does not calculate a per-atom array
+
+UNDOCUMENTED
+
+E: Compute chunk/atom compute array is accessed out-of-range
+
+UNDOCUMENTED
+
+E: Fix ID for compute chunk/atom does not exist
+
+UNDOCUMENTED
+
+E: Compute chunk/atom fix does not calculate per-atom values
+
+UNDOCUMENTED
+
+E: Compute chunk/atom fix does not calculate a per-atom vector
+
+UNDOCUMENTED
+
+E: Compute chunk/atom fix does not calculate a per-atom array
+
+UNDOCUMENTED
+
+E: Compute chunk/atom fix array is accessed out-of-range
+
+UNDOCUMENTED
+
+E: Variable name for compute chunk/atom does not exist
+
+UNDOCUMENTED
+
+E: Compute chunk/atom variable is not atom-style variable
+
+UNDOCUMENTED
+
+E: Compute chunk/atom for triclinic boxes requires units reduced
+
+UNDOCUMENTED
+
+E: Molecule IDs too large for compute chunk/atom
+
+UNDOCUMENTED
+
+E: Compute chunk/atom ids once but nchunk is not once
+
+UNDOCUMENTED
+
+E: Two fix ave/chunk commands using same compute chunk/atom command in incompatible ways
+
+UNDOCUMENTED
+
+E: Fix used in compute chunk/atom not computed at compatible time
+
+UNDOCUMENTED
+
+W: One or more chunks do not contain all atoms in molecule
+
+UNDOCUMENTED
+
+E: Invalid bin bounds in fix ave/spatial
+
+UNDOCUMENTED
+
+E: Cannot use compute chunk/atom bin z for 2d model
+
+UNDOCUMENTED
+
+U: More than one compute ke/atom
 
 It is not efficient to use compute ke/atom more than once.
 
diff --git a/src/compute_com_chunk.h b/src/compute_com_chunk.h
index 543a565900..eeb62208b3 100644
--- a/src/compute_com_chunk.h
+++ b/src/compute_com_chunk.h
@@ -65,11 +65,19 @@ Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
 
-E: Compute com/molecule requires molecular atom style
+E: Chunk/atom compute does not exist for compute com/chunk
+
+UNDOCUMENTED
+
+E: Compute com/chunk does not use chunk/atom compute
+
+UNDOCUMENTED
+
+U: Compute com/molecule requires molecular atom style
 
 Self-explanatory.
 
-E: Molecule count changed in compute com/molecule
+U: Molecule count changed in compute com/molecule
 
 Number of molecules must remain constant over time.
 
diff --git a/src/compute_gyration_chunk.h b/src/compute_gyration_chunk.h
index 85ed59e14f..9d3a24faf8 100644
--- a/src/compute_gyration_chunk.h
+++ b/src/compute_gyration_chunk.h
@@ -69,11 +69,19 @@ Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
 
-E: Compute gyration/molecule requires molecular atom style
+E: Chunk/atom compute does not exist for compute gyration/chunk
+
+UNDOCUMENTED
+
+E: Compute gyration/chunk does not use chunk/atom compute
+
+UNDOCUMENTED
+
+U: Compute gyration/molecule requires molecular atom style
 
 Self-explanatory.
 
-E: Molecule count changed in compute gyration/molecule
+U: Molecule count changed in compute gyration/molecule
 
 Number of molecules must remain constant over time.
 
diff --git a/src/compute_inertia_chunk.h b/src/compute_inertia_chunk.h
index a42b18149e..a7f802b266 100644
--- a/src/compute_inertia_chunk.h
+++ b/src/compute_inertia_chunk.h
@@ -64,11 +64,19 @@ Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
 
-E: Compute inertia/molecule requires molecular atom style
+E: Chunk/atom compute does not exist for compute inertia/chunk
+
+UNDOCUMENTED
+
+E: Compute inertia/chunk does not use chunk/atom compute
+
+UNDOCUMENTED
+
+U: Compute inertia/molecule requires molecular atom style
 
 Self-explanatory.
 
-E: Molecule count changed in compute inertia/molecule
+U: Molecule count changed in compute inertia/molecule
 
 Number of molecules must remain constant over time.
 
diff --git a/src/compute_msd_chunk.h b/src/compute_msd_chunk.h
index 269fb153ba..97e2a2578b 100644
--- a/src/compute_msd_chunk.h
+++ b/src/compute_msd_chunk.h
@@ -67,11 +67,23 @@ Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
 
-E: Compute com/molecule requires molecular atom style
+E: Chunk/atom compute does not exist for compute msd/chunk
+
+UNDOCUMENTED
+
+E: Compute msd/chunk does not use chunk/atom compute
+
+UNDOCUMENTED
+
+E: Compute msd/chunk nchunk is not static
+
+UNDOCUMENTED
+
+U: Compute com/molecule requires molecular atom style
 
 Self-explanatory.
 
-E: Molecule count changed in compute com/molecule
+U: Molecule count changed in compute com/molecule
 
 Number of molecules must remain constant over time.
 
diff --git a/src/compute_pressure.h b/src/compute_pressure.h
index e2f25ae75d..7b0b99ef45 100644
--- a/src/compute_pressure.h
+++ b/src/compute_pressure.h
@@ -74,10 +74,9 @@ E: Compute pressure temperature ID does not compute temperature
 The compute ID assigned to a pressure computation must compute
 temperature.
 
-E: Must use 'kspace_modify pressure/scalar no' to get individual
-components of pressure tensor with kspace_style MSM
+E: Compute pressure requires temperature ID to include kinetic energy
 
-Self-explanatory.
+UNDOCUMENTED
 
 E: Virial was not tallied on needed timestep
 
@@ -85,4 +84,13 @@ You are using a thermo keyword that requires potentials to
 have tallied the virial, but they didn't on this timestep.  See the
 variable doc page for ideas on how to make this work.
 
+E: Kspace_modify pressure/scalar no required for components of pressure tensor with kspace_style msm
+
+UNDOCUMENTED
+
+U: Must use 'kspace_modify pressure/scalar no' to get individual
+components of pressure tensor with kspace_style MSM
+
+Self-explanatory.
+
 */
diff --git a/src/compute_property_atom.h b/src/compute_property_atom.h
index e9e957918b..67fe83eeab 100644
--- a/src/compute_property_atom.h
+++ b/src/compute_property_atom.h
@@ -143,12 +143,12 @@ E: Compute property/atom for atom property that isn't allocated
 
 Self-explanatory.
 
-E: Compute property/atom floating point vector does not exist
+E: Compute property/atom integer vector does not exist
 
 The command is accessing a vector added by the fix property/atom
 command, that does not exist.
 
-E: Compute property/atom integer vector does not exist
+E: Compute property/atom floating point vector does not exist
 
 The command is accessing a vector added by the fix property/atom
 command, that does not exist.
diff --git a/src/compute_property_chunk.h b/src/compute_property_chunk.h
index 21e9078d5d..5cb52b2af1 100644
--- a/src/compute_property_chunk.h
+++ b/src/compute_property_chunk.h
@@ -75,15 +75,43 @@ Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
 
-E: Compute property/molecule requires molecular atom style
+E: Compute chunk/atom stores no IDs for compute property/chunk
+
+UNDOCUMENTED
+
+E: Compute chunk/atom stores no coord1 for compute property/chunk
+
+UNDOCUMENTED
+
+E: Compute chunk/atom stores no coord2 for compute property/chunk
+
+UNDOCUMENTED
+
+E: Compute chunk/atom stores no coord3 for compute property/chunk
+
+UNDOCUMENTED
+
+E: Invalid keyword in compute property/chunk command
+
+UNDOCUMENTED
+
+E: Chunk/atom compute does not exist for compute property/chunk
+
+UNDOCUMENTED
+
+E: Compute property/chunk does not use chunk/atom compute
+
+UNDOCUMENTED
+
+U: Compute property/molecule requires molecular atom style
 
 Self-explanatory.
 
-E: Invalid keyword in compute property/molecule command
+U: Invalid keyword in compute property/molecule command
 
 Self-explanatory.
 
-E: Molecule count changed in compute property/molecule
+U: Molecule count changed in compute property/molecule
 
 Number of molecules must remain constant over time.
 
diff --git a/src/compute_reduce.h b/src/compute_reduce.h
index 9701f0e61e..fa7cb911df 100644
--- a/src/compute_reduce.h
+++ b/src/compute_reduce.h
@@ -74,6 +74,10 @@ E: Region ID for compute reduce/region does not exist
 
 Self-explanatory.
 
+E: Unkown derived compute reduce style
+
+UNDOCUMENTED
+
 E: Compute reduce replace requires min or max mode
 
 Self-explanatory.
diff --git a/src/compute_stress_atom.h b/src/compute_stress_atom.h
index 07fde385e5..ffb1d87095 100644
--- a/src/compute_stress_atom.h
+++ b/src/compute_stress_atom.h
@@ -57,6 +57,14 @@ Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
 
+E: Could not find compute stress/atom temperature ID
+
+UNDOCUMENTED
+
+E: Compute stress/atom temperature ID does not compute temperature
+
+UNDOCUMENTED
+
 E: Per-atom virial was not tallied on needed timestep
 
 You are using a thermo keyword that requires potentials to have
diff --git a/src/compute_temp_chunk.h b/src/compute_temp_chunk.h
index 2f2fba24c7..67ce89a951 100644
--- a/src/compute_temp_chunk.h
+++ b/src/compute_temp_chunk.h
@@ -82,11 +82,35 @@ Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
 
-E: Compute com/molecule requires molecular atom style
+E: Could not find compute ID for temperature bias
+
+UNDOCUMENTED
+
+E: Bias compute does not calculate temperature
+
+UNDOCUMENTED
+
+E: Bias compute does not calculate a velocity bias
+
+UNDOCUMENTED
+
+E: Cannot use both com and bias with compute temp/chunk
+
+UNDOCUMENTED
+
+E: Chunk/atom compute does not exist for compute temp/chunk
+
+UNDOCUMENTED
+
+E: Compute temp/chunk does not use chunk/atom compute
+
+UNDOCUMENTED
+
+U: Compute com/molecule requires molecular atom style
 
 Self-explanatory.
 
-E: Molecule count changed in compute com/molecule
+U: Molecule count changed in compute com/molecule
 
 Number of molecules must remain constant over time.
 
diff --git a/src/compute_torque_chunk.h b/src/compute_torque_chunk.h
index 2a684939f1..b52bb00501 100644
--- a/src/compute_torque_chunk.h
+++ b/src/compute_torque_chunk.h
@@ -64,11 +64,19 @@ Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
 
-E: Compute inertia/molecule requires molecular atom style
+E: Chunk/atom compute does not exist for compute torque/chunk
+
+UNDOCUMENTED
+
+E: Compute torque/chunk does not use chunk/atom compute
+
+UNDOCUMENTED
+
+U: Compute inertia/molecule requires molecular atom style
 
 Self-explanatory.
 
-E: Molecule count changed in compute inertia/molecule
+U: Molecule count changed in compute inertia/molecule
 
 Number of molecules must remain constant over time.
 
diff --git a/src/compute_vcm_chunk.h b/src/compute_vcm_chunk.h
index dd49ab8dcf..d3cceafe73 100644
--- a/src/compute_vcm_chunk.h
+++ b/src/compute_vcm_chunk.h
@@ -65,11 +65,19 @@ Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
 
-E: Compute vcm/molecule requires molecular atom style
+E: Chunk/atom compute does not exist for compute vcm/chunk
+
+UNDOCUMENTED
+
+E: Compute vcm/chunk does not use chunk/atom compute
+
+UNDOCUMENTED
+
+U: Compute vcm/molecule requires molecular atom style
 
 Self-explanatory.
 
-E: Molecule count changed in compute vcm/molecule
+U: Molecule count changed in compute vcm/molecule
 
 Number of molecules must remain constant over time.
 
diff --git a/src/create_atoms.h b/src/create_atoms.h
index 1117c170e1..3a501549ac 100644
--- a/src/create_atoms.h
+++ b/src/create_atoms.h
@@ -95,6 +95,14 @@ W: Molecule template for create_atoms has multiple molecules
 The create_atoms command will only create molecules of a single type,
 i.e. the first molecule in the template.
 
+E: Cannot use create_atoms rotate unless single style
+
+UNDOCUMENTED
+
+E: Invalid create_atoms rotation vector for 2d model
+
+UNDOCUMENTED
+
 E: Invalid atom type in create_atoms command
 
 The create_box command specified the range of valid atom types.
@@ -119,6 +127,18 @@ E: Create_atoms molecule has atom IDs, but system does not
 
 The atom_style id command can be used to force atom IDs to be stored.
 
+E: Incomplete use of variables in create_atoms command
+
+UNDOCUMENTED
+
+E: Variable name for create_atoms does not exist
+
+UNDOCUMENTED
+
+E: Variable for create_atoms is invalid style
+
+UNDOCUMENTED
+
 E: Cannot create atoms with undefined lattice
 
 Must use the lattice command before using the create_atoms
diff --git a/src/create_bonds.h b/src/create_bonds.h
index ea9295f3c1..69842e3383 100644
--- a/src/create_bonds.h
+++ b/src/create_bonds.h
@@ -42,10 +42,17 @@ class CreateBonds : protected Pointers {
 
 /* ERROR/WARNING messages:
 
-E: Delete_atoms command before simulation box is defined
+E: Create_bonds command before simulation box is defined
 
-The delete_atoms command cannot be used before a read_data,
-read_restart, or create_box command.
+UNDOCUMENTED
+
+E: Cannot use create_bonds unless atoms have IDs
+
+UNDOCUMENTED
+
+E: Cannot use create_bonds with non-molecular system
+
+UNDOCUMENTED
 
 E: Illegal ... command
 
@@ -53,25 +60,62 @@ Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
 
-E: Cannot use delete_atoms unless atoms have IDs
+E: Cannot find create_bonds group ID
+
+UNDOCUMENTED
+
+E: Invalid bond type in create_bonds command
+
+UNDOCUMENTED
+
+E: Create_bonds requires a pair style be defined
+
+UNDOCUMENTED
+
+E: Create_bonds max distance > neighbor cutoff
+
+UNDOCUMENTED
+
+W: Create_bonds max distance > minimum neighbor cutoff
+
+UNDOCUMENTED
+
+E: Create_bonds command requires special_bonds 1-2 weights be 0.0
+
+UNDOCUMENTED
+
+E: Create_bonds command requires no kspace_style be defined
+
+UNDOCUMENTED
+
+E: New bond exceeded bonds per atom in create_bonds
+
+UNDOCUMENTED
+
+U: Delete_atoms command before simulation box is defined
+
+The delete_atoms command cannot be used before a read_data,
+read_restart, or create_box command.
+
+U: Cannot use delete_atoms unless atoms have IDs
 
 Your atoms do not have IDs, so the delete_atoms command cannot be
 used.
 
-E: Could not find delete_atoms group ID
+U: Could not find delete_atoms group ID
 
 Group ID used in the delete_atoms command does not exist.
 
-E: Could not find delete_atoms region ID
+U: Could not find delete_atoms region ID
 
 Region ID used in the delete_atoms command does not exist.
 
-E: Delete_atoms requires a pair style be defined
+U: Delete_atoms requires a pair style be defined
 
 This is because atom deletion within a cutoff uses a pairwise
 neighbor list.
 
-E: Delete_atoms cutoff > neighbor cutoff
+U: Delete_atoms cutoff > neighbor cutoff
 
 Cannot delete atoms further away than a processor knows about.
 
diff --git a/src/delete_atoms.h b/src/delete_atoms.h
index de2f9e19e4..a051080106 100644
--- a/src/delete_atoms.h
+++ b/src/delete_atoms.h
@@ -93,7 +93,27 @@ E: Delete_atoms requires a pair style be defined
 This is because atom deletion within a cutoff uses a pairwise
 neighbor list.
 
-E: Delete_atoms cutoff > neighbor cutoff
+E: Delete_atoms cutoff > max neighbor cutoff
+
+UNDOCUMENTED
+
+W: Delete_atoms cutoff > minimum neighbor cutoff
+
+UNDOCUMENTED
+
+E: Cannot delete_atoms bond yes for non-molecular systems
+
+UNDOCUMENTED
+
+E: Cannot use delete_atoms bond yes with atom_style template
+
+UNDOCUMENTED
+
+E: Cannot delete_atoms mol yes for non-molecular systems
+
+UNDOCUMENTED
+
+U: Delete_atoms cutoff > neighbor cutoff
 
 Cannot delete atoms further away than a processor knows about.
 
diff --git a/src/domain.h b/src/domain.h
index c5f74f6b28..f74ccf49a6 100644
--- a/src/domain.h
+++ b/src/domain.h
@@ -230,6 +230,10 @@ bond/angle/dihedral.  LAMMPS computes this by taking the maximum bond
 length, multiplying by the number of bonds in the interaction (e.g. 3
 for a dihedral) and adding a small amount of stretch.
 
+W: Proc sub-domain size < neighbor skin, could lead to lost atoms
+
+UNDOCUMENTED
+
 E: Illegal ... command
 
 Self-explanatory.  Check the input script syntax and compare to the
@@ -240,9 +244,9 @@ E: Reuse of region ID
 
 A region ID cannot be used twice.
 
-E: Invalid region style
+E: Unknown region style
 
-The choice of region style is unknown.
+UNDOCUMENTED
 
 E: Delete region ID does not exist
 
@@ -253,4 +257,8 @@ E: Both sides of boundary must be periodic
 Cannot specify a boundary as periodic only on the lo or hi side.  Must
 be periodic on both sides.
 
+U: Invalid region style
+
+The choice of region style is unknown.
+
 */
diff --git a/src/dump_custom.h b/src/dump_custom.h
index ea3c5ecff8..36d306afbd 100644
--- a/src/dump_custom.h
+++ b/src/dump_custom.h
@@ -216,10 +216,18 @@ E: Could not find dump custom variable name
 
 Self-explanatory.
 
+E: Could not find custom per-atom property ID
+
+UNDOCUMENTED
+
 E: Region ID for dump custom does not exist
 
 Self-explanatory.
 
+E: Compute used in dump between runs is not current
+
+UNDOCUMENTED
+
 E: Threshhold for an atom property that isn't allocated
 
 A dump threshhold has been requested on a quantity that is
@@ -230,11 +238,6 @@ E: Dumping an atom property that isn't allocated
 The chosen atom style does not define the per-atom quantity being
 dumped.
 
-E: Dumping an atom quantity that isn't allocated
-
-Only per-atom quantities that are defined for the atom style being
-used are allowed.
-
 E: Dump custom compute does not compute per-atom info
 
 Self-explanatory.
@@ -272,6 +275,14 @@ E: Dump custom variable is not atom-style variable
 Only atom-style variables generate per-atom quantities, needed for
 dump output.
 
+E: Custom per-atom property ID is not floating point
+
+UNDOCUMENTED
+
+E: Custom per-atom property ID is not integer
+
+UNDOCUMENTED
+
 E: Illegal ... command
 
 Self-explanatory.  Check the input script syntax and compare to the
@@ -338,8 +349,21 @@ E: Dump modify variable is not atom-style variable
 
 Self-explanatory.
 
+E: Could not find dump modify custom atom floating point property ID
+
+UNDOCUMENTED
+
+E: Could not find dump modify custom atom integer property ID
+
+UNDOCUMENTED
+
 E: Invalid dump_modify threshhold operator
 
 Operator keyword used for threshold specification in not recognized.
 
+U: Dumping an atom quantity that isn't allocated
+
+Only per-atom quantities that are defined for the atom style being
+used are allowed.
+
 */
diff --git a/src/dump_local.h b/src/dump_local.h
index 862ddf21a5..f4a080dc53 100644
--- a/src/dump_local.h
+++ b/src/dump_local.h
@@ -114,6 +114,10 @@ Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
 
+E: Compute used in dump between runs is not current
+
+UNDOCUMENTED
+
 E: Dump local count is not consistent across input fields
 
 Every column of output must be the same length.
diff --git a/src/fix_adapt.h b/src/fix_adapt.h
index 4cce642d30..24fb1c1445 100644
--- a/src/fix_adapt.h
+++ b/src/fix_adapt.h
@@ -79,6 +79,10 @@ Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
 
+E: Cannot use dynamic group with fix adapt atom
+
+UNDOCUMENTED
+
 E: Variable name for fix adapt does not exist
 
 Self-explanatory.
@@ -111,4 +115,8 @@ E: Fix adapt requires atom attribute charge
 
 The atom style being used does not specify an atom charge.
 
+E: Could not find fix adapt storage fix ID
+
+UNDOCUMENTED
+
 */
diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp
index 9d069bcf6e..751596d243 100644
--- a/src/fix_ave_chunk.cpp
+++ b/src/fix_ave_chunk.cpp
@@ -56,7 +56,6 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
 
   global_freq = nfreq;
   no_change_box = 1;
-  time_depend = 1;
 
   // parse values until one isn't recognized
 
@@ -378,6 +377,7 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
   // since don't know a priori which are invoked by this fix
   // once in end_of_step() can set timestep for ones actually invoked
 
+  nvalid_last = -1;
   nvalid = nextvalid();
   modify->addstep_compute_all(nvalid);
 }
@@ -503,9 +503,13 @@ void FixAveChunk::end_of_step()
   int i,j,m,n,index;
 
   // skip if not step which requires doing something
+  // error check if timestep was reset in an invalid manner
 
   bigint ntimestep = update->ntimestep;
+  if (ntimestep < nvalid_last || ntimestep > nvalid) 
+    error->all(FLERR,"Invalid timestep resets for fix ave/time");
   if (ntimestep != nvalid) return;
+  nvalid_last = nvalid;
 
   // first sample within single Nfreq epoch
   // zero out arrays that accumulate over many samples, but not across epochs
diff --git a/src/fix_ave_chunk.h b/src/fix_ave_chunk.h
index 98d74fbea4..0db550cb5f 100644
--- a/src/fix_ave_chunk.h
+++ b/src/fix_ave_chunk.h
@@ -41,7 +41,7 @@ class FixAveChunk : public Fix {
   int me,nvalues;
   int nrepeat,nfreq,irepeat;
   int normflag,scaleflag,overwrite,biasflag,colextra;
-  bigint nvalid;
+  bigint nvalid,nvalid_last;
   double adof,cdof;
   char *tstring,*sstring,*id_bias;
   int *which,*argindex,*value2index;
@@ -86,86 +86,166 @@ Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
 
-E: Cannot use fix ave/spatial z for 2 dimensional model
+E: Cannot open fix ave/chunk file %s
+
+UNDOCUMENTED
+
+E: Could not find compute ID for temperature bias
+
+UNDOCUMENTED
+
+E: Bias compute does not calculate temperature
+
+UNDOCUMENTED
+
+E: Bias compute does not calculate a velocity bias
+
+UNDOCUMENTED
+
+E: Compute ID for fix ave/chunk does not exist
+
+UNDOCUMENTED
+
+E: Fix ave/chunk compute does not calculate per-atom values
+
+UNDOCUMENTED
+
+E: Fix ave/chunk compute does not calculate a per-atom vector
+
+UNDOCUMENTED
+
+E: Fix ave/chunk compute does not calculate a per-atom array
+
+UNDOCUMENTED
+
+E: Fix ave/chunk compute vector is accessed out-of-range
+
+UNDOCUMENTED
+
+E: Fix ID for fix ave/chunk does not exist
+
+UNDOCUMENTED
+
+E: Fix ave/chunk fix does not calculate per-atom values
+
+UNDOCUMENTED
+
+E: Fix ave/chunk fix does not calculate a per-atom vector
+
+UNDOCUMENTED
+
+E: Fix ave/chunk fix does not calculate a per-atom array
+
+UNDOCUMENTED
+
+E: Fix ave/chunk fix vector is accessed out-of-range
+
+UNDOCUMENTED
+
+E: Variable name for fix ave/chunk does not exist
+
+UNDOCUMENTED
+
+E: Fix ave/chunk variable is not atom-style variable
+
+UNDOCUMENTED
+
+E: Chunk/atom compute does not exist for fix ave/chunk
+
+UNDOCUMENTED
+
+E: Fix ave/chunk does not use chunk/atom compute
+
+UNDOCUMENTED
+
+E: Fix for fix ave/chunk not computed at compatible time
+
+UNDOCUMENTED
+
+E: Fix ave/chunk missed timestep
+
+UNDOCUMENTED
+
+U: Cannot use fix ave/spatial z for 2 dimensional model
 
 Self-explanatory.
 
-E: Same dimension twice in fix ave/spatial
+U: Same dimension twice in fix ave/spatial
 
 Self-explanatory.
 
-E: Region ID for fix ave/spatial does not exist
+U: Region ID for fix ave/spatial does not exist
 
 Self-explanatory.
 
-E: Cannot open fix ave/spatial file %s
+U: Cannot open fix ave/spatial file %s
 
 The specified file cannot be opened.  Check that the path and name are
 correct.
 
-E: Compute ID for fix ave/spatial does not exist
+U: Compute ID for fix ave/spatial does not exist
 
 Self-explanatory.
 
-E: Fix ave/spatial compute does not calculate per-atom values
+U: Fix ave/spatial compute does not calculate per-atom values
 
 A compute used by fix ave/spatial must generate per-atom values.
 
-E: Fix ave/spatial compute does not calculate a per-atom vector
+U: Fix ave/spatial compute does not calculate a per-atom vector
 
 A compute used by fix ave/spatial must generate per-atom values.
 
-E: Fix ave/spatial compute does not calculate a per-atom array
+U: Fix ave/spatial compute does not calculate a per-atom array
 
 Self-explanatory.
 
-E: Fix ave/spatial compute vector is accessed out-of-range
+U: Fix ave/spatial compute vector is accessed out-of-range
 
 The index for the vector is out of bounds.
 
-E: Fix ID for fix ave/spatial does not exist
+U: Fix ID for fix ave/spatial does not exist
 
 Self-explanatory.
 
-E: Fix ave/spatial fix does not calculate per-atom values
+U: Fix ave/spatial fix does not calculate per-atom values
 
 A fix used by fix ave/spatial must generate per-atom values.
 
-E: Fix ave/spatial fix does not calculate a per-atom vector
+U: Fix ave/spatial fix does not calculate a per-atom vector
 
 A fix used by fix ave/spatial must generate per-atom values.
 
-E: Fix ave/spatial fix does not calculate a per-atom array
+U: Fix ave/spatial fix does not calculate a per-atom array
 
 Self-explanatory.
 
-E: Fix ave/spatial fix vector is accessed out-of-range
+U: Fix ave/spatial fix vector is accessed out-of-range
 
 The index for the vector is out of bounds.
 
-E: Variable name for fix ave/spatial does not exist
+U: Variable name for fix ave/spatial does not exist
 
 Self-explanatory.
 
-E: Fix ave/spatial variable is not atom-style variable
+U: Fix ave/spatial variable is not atom-style variable
 
 A variable used by fix ave/spatial must generate per-atom values.
 
-E: Fix ave/spatial for triclinic boxes requires units reduced
+U: Fix ave/spatial for triclinic boxes requires units reduced
 
 Self-explanatory.
 
-E: Fix ave/spatial settings invalid with changing box size
+U: Fix ave/spatial settings invalid with changing box size
 
 If the box size changes, only the units reduced option can be
 used.
 
-E: Fix for fix ave/spatial not computed at compatible time
+U: Fix for fix ave/spatial not computed at compatible time
 
 Fixes generate their values on specific timesteps.  Fix ave/spatial is
 requesting a value on a non-allowed timestep.
 
-E: Fix ave/spatial missed timestep
+U: Fix ave/spatial missed timestep
 
 You cannot reset the timestep to a value beyond where the fix
 expects to next perform averaging.
diff --git a/src/fix_ave_correlate.cpp b/src/fix_ave_correlate.cpp
index 79bbec7654..9940162c45 100644
--- a/src/fix_ave_correlate.cpp
+++ b/src/fix_ave_correlate.cpp
@@ -55,7 +55,6 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS * lmp, int narg, char **arg):
   nfreq = force->inumeric(FLERR,arg[5]);
 
   global_freq = nfreq;
-  time_depend = 1;
 
   // parse values until one isn't recognized
 
@@ -304,6 +303,7 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS * lmp, int narg, char **arg):
   lastindex = -1;
   firstindex = 0;
   nsample = 0;
+  nvalid_last = -1;
   nvalid = nextvalid();
   modify->addstep_compute_all(nvalid);
 }
@@ -391,9 +391,13 @@ void FixAveCorrelate::end_of_step()
   double scalar;
 
   // skip if not step which requires doing something
+  // error check if timestep was reset in an invalid manner
 
   bigint ntimestep = update->ntimestep;
+  if (ntimestep < nvalid_last || ntimestep > nvalid) 
+    error->all(FLERR,"Invalid timestep resets for fix ave/time");
   if (ntimestep != nvalid) return;
+  nvalid_last = nvalid;
 
   // accumulate results of computes,fixes,variables to origin
   // compute/fix/variable may invoke computes so wrap with clear/add
diff --git a/src/fix_ave_correlate.h b/src/fix_ave_correlate.h
index 9ab563ab7e..6f9c606d78 100644
--- a/src/fix_ave_correlate.h
+++ b/src/fix_ave_correlate.h
@@ -39,7 +39,7 @@ class FixAveCorrelate : public Fix {
  private:
   int me,nvalues;
   int nrepeat,nfreq;
-  bigint nvalid;
+  bigint nvalid,nvalid_last;
   int *which,*argindex,*value2index;
   char **ids;
   FILE *fp;
diff --git a/src/fix_ave_histo.cpp b/src/fix_ave_histo.cpp
index a413ada1d3..f3bf0a1cd4 100644
--- a/src/fix_ave_histo.cpp
+++ b/src/fix_ave_histo.cpp
@@ -62,7 +62,6 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
   array_flag = 1;
   size_array_cols = 3;
   extarray = 0;
-  time_depend = 1;
 
   lo = force->numeric(FLERR,arg[6]);
   hi = force->numeric(FLERR,arg[7]);
@@ -503,6 +502,7 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
   // since don't know a priori which are invoked by this fix
   // once in end_of_step() can set timestep for ones actually invoked
 
+  nvalid_last = -1;
   nvalid = nextvalid();
   modify->addstep_compute_all(nvalid);
 }
@@ -589,9 +589,13 @@ void FixAveHisto::end_of_step()
   int i,j,m;
 
   // skip if not step which requires doing something
+  // error check if timestep was reset in an invalid manner
 
   bigint ntimestep = update->ntimestep;
+  if (ntimestep < nvalid_last || ntimestep > nvalid) 
+    error->all(FLERR,"Invalid timestep resets for fix ave/time");
   if (ntimestep != nvalid) return;
+  nvalid_last = nvalid;
 
   // zero if first step
 
diff --git a/src/fix_ave_histo.h b/src/fix_ave_histo.h
index 2d6bee353e..f4da2d5a22 100644
--- a/src/fix_ave_histo.h
+++ b/src/fix_ave_histo.h
@@ -40,7 +40,7 @@ class FixAveHisto : public Fix {
  private:
   int me,nvalues;
   int nrepeat,nfreq,irepeat;
-  bigint nvalid;
+  bigint nvalid,nvalid_last;
   int *which,*argindex,*value2index;
   char **ids;
   FILE *fp;
diff --git a/src/fix_ave_spatial.cpp b/src/fix_ave_spatial.cpp
index 9d1d46daf5..4e536ea3f5 100644
--- a/src/fix_ave_spatial.cpp
+++ b/src/fix_ave_spatial.cpp
@@ -66,7 +66,6 @@ FixAveSpatial::FixAveSpatial(LAMMPS *lmp, int narg, char **arg) :
 
   global_freq = nfreq;
   no_change_box = 1;
-  time_depend = 1;
 
   ndim = 0;
   int iarg = 6;
@@ -431,6 +430,7 @@ FixAveSpatial::FixAveSpatial(LAMMPS *lmp, int narg, char **arg) :
   // since don't know a priori which are invoked by this fix
   // once in end_of_step() can set timestep for ones actually invoked
 
+  nvalid_last = -1;
   nvalid = nextvalid();
   modify->addstep_compute_all(nvalid);
 }
@@ -549,9 +549,13 @@ void FixAveSpatial::end_of_step()
   int i,j,m,n;
 
   // skip if not step which requires doing something
+  // error check if timestep was reset in an invalid manner
 
   bigint ntimestep = update->ntimestep;
+  if (ntimestep < nvalid_last || ntimestep > nvalid) 
+    error->all(FLERR,"Invalid timestep resets for fix ave/time");
   if (ntimestep != nvalid) return;
+  nvalid_last = nvalid;
 
   // update region if necessary
 
diff --git a/src/fix_ave_spatial.h b/src/fix_ave_spatial.h
index f38c4251ee..2e39d0fcaa 100644
--- a/src/fix_ave_spatial.h
+++ b/src/fix_ave_spatial.h
@@ -40,7 +40,7 @@ class FixAveSpatial : public Fix {
  private:
   int me,nvalues;
   int nrepeat,nfreq,irepeat;
-  bigint nvalid;
+  bigint nvalid,nvalid_last;
   int ndim,normflag,regionflag,overwrite,discard;
   char *tstring,*sstring,*idregion;
   int *which,*argindex,*value2index;
@@ -88,6 +88,10 @@ class FixAveSpatial : public Fix {
 
 /* ERROR/WARNING messages:
 
+W: The fix ave/spatial command has been replaced by the more flexible fix ave/chunk and compute chunk/atom commands -- fix ave/spatial will be removed in the summer of 2015
+
+UNDOCUMENTED
+
 E: Illegal ... command
 
 Self-explanatory.  Check the input script syntax and compare to the
@@ -102,6 +106,10 @@ E: Same dimension twice in fix ave/spatial
 
 Self-explanatory.
 
+E: No input values for fix ave/spatial
+
+UNDOCUMENTED
+
 E: Region ID for fix ave/spatial does not exist
 
 Self-explanatory.
@@ -173,6 +181,10 @@ E: Fix for fix ave/spatial not computed at compatible time
 Fixes generate their values on specific timesteps.  Fix ave/spatial is
 requesting a value on a non-allowed timestep.
 
+E: Invalid bin bounds in fix ave/spatial
+
+UNDOCUMENTED
+
 E: Fix ave/spatial missed timestep
 
 You cannot reset the timestep to a value beyond where the fix
diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp
index f406b650b5..a651a77813 100644
--- a/src/fix_ave_time.cpp
+++ b/src/fix_ave_time.cpp
@@ -54,7 +54,6 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
   nfreq = force->inumeric(FLERR,arg[5]);
 
   global_freq = nfreq;
-  time_depend = 1;
 
   // scan values to count them
   // then read options so know mode = SCALAR/VECTOR before re-reading values
@@ -444,6 +443,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
   // since don't know a priori which are invoked by this fix
   // once in end_of_step() can set timestep for ones actually invoked
 
+  nvalid_last = -1;
   nvalid = nextvalid();
   modify->addstep_compute_all(nvalid);
 }
@@ -543,9 +543,13 @@ void FixAveTime::setup(int vflag)
 void FixAveTime::end_of_step()
 {
   // skip if not step which requires doing something
+  // error check if timestep was reset in an invalid manner
 
   bigint ntimestep = update->ntimestep;
+  if (ntimestep < nvalid_last || ntimestep > nvalid) 
+    error->all(FLERR,"Invalid timestep resets for fix ave/time");
   if (ntimestep != nvalid) return;
+  nvalid_last = nvalid;
 
   if (mode == SCALAR) invoke_scalar(ntimestep);
   else invoke_vector(ntimestep);
diff --git a/src/fix_ave_time.h b/src/fix_ave_time.h
index df34bac56f..f98ea3b96a 100644
--- a/src/fix_ave_time.h
+++ b/src/fix_ave_time.h
@@ -41,7 +41,7 @@ class FixAveTime : public Fix {
  private:
   int me,nvalues;
   int nrepeat,nfreq,irepeat;
-  bigint nvalid;
+  bigint nvalid,nvalid_last;
   int *which,*argindex,*value2index,*offcol;
   int *varlen;               // 1 if value is from variable-length compute
   char **ids;
@@ -127,6 +127,10 @@ E: Fix ave/time fix does not calculate a vector
 
 Self-explanatory.
 
+E: Fix ave/time fix vector cannot be variable length
+
+UNDOCUMENTED
+
 E: Fix ave/time fix vector is accessed out-of-range
 
 The index for the vector is out of bounds.
@@ -140,6 +144,10 @@ E: Fix ave/time fix does not calculate an array
 
 Self-explanatory.
 
+E: Fix ave/time fix array cannot be variable length
+
+UNDOCUMENTED
+
 E: Fix ave/time fix array is accessed out-of-range
 
 An index for the array is out of bounds.
@@ -156,16 +164,16 @@ E: Fix ave/time cannot use variable with vector mode
 
 Variables produce scalar values.
 
-E: Fix ave/time columns are inconsistent lengths
-
-Self-explanatory.
-
 E: Fix ave/time cannot set output array intensive/extensive from these inputs
 
 One of more of the vector inputs has individual elements which are
 flagged as intensive or extensive.  Such an input cannot be flagged as
 all intensive/extensive when turned into an array by fix ave/time.
 
+E: Fix ave/time columns are inconsistent lengths
+
+Self-explanatory.
+
 E: Cannot open fix ave/time file %s
 
 The specified file cannot be opened.  Check that the path and name are
diff --git a/src/fix_balance.h b/src/fix_balance.h
index 775d885d8d..967ea6efac 100644
--- a/src/fix_balance.h
+++ b/src/fix_balance.h
@@ -72,16 +72,24 @@ Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
 
-E: Fix balance string is invalid
+E: Fix balance shift string is invalid
 
-The string can only contain the characters "x", "y", or "z".
+UNDOCUMENTED
 
-E: Fix balance string is invalid for 2d simulation
+E: Fix balance rcb cannot be used with comm_style brick
 
-The string cannot contain the letter "z".
+UNDOCUMENTED
 
 E: Cannot open fix balance output file
 
 Self-explanatory.
 
+U: Fix balance string is invalid
+
+The string can only contain the characters "x", "y", or "z".
+
+U: Fix balance string is invalid for 2d simulation
+
+The string cannot contain the letter "z".
+
 */
diff --git a/src/fix_group.h b/src/fix_group.h
index c5a1db106c..fd0944844f 100644
--- a/src/fix_group.h
+++ b/src/fix_group.h
@@ -50,4 +50,28 @@ class FixGroup : public Fix {
 
 /* ERROR/WARNING messages:
 
+E: Illegal ... command
+
+UNDOCUMENTED
+
+E: Region ID for group dynamic does not exist
+
+UNDOCUMENTED
+
+E: Variable name for group dynamic does not exist
+
+UNDOCUMENTED
+
+E: Group dynamic parent group cannot be dynamic
+
+UNDOCUMENTED
+
+E: Variable for group dynamic is invalid style
+
+UNDOCUMENTED
+
+W: One or more dynamic groups may not be updated at correct point in timestep
+
+UNDOCUMENTED
+
 */
diff --git a/src/fix_store_state.h b/src/fix_store_state.h
index fdc6ddc1d1..2f68fdd036 100644
--- a/src/fix_store_state.h
+++ b/src/fix_store_state.h
@@ -143,6 +143,14 @@ E: Fix store/state compute array is accessed out-of-range
 
 Self-explanatory.
 
+E: Custom integer vector does not exist
+
+UNDOCUMENTED
+
+E: Custom floating point vector does not exist
+
+UNDOCUMENTED
+
 E: Fix ID for fix store/state does not exist
 
 Self-explanatory
@@ -177,4 +185,12 @@ E: Fix store/state variable is not atom-style variable
 
 Only atom-style variables calculate per-atom quantities.
 
+E: Custom integer vector for fix store/state does not exist
+
+UNDOCUMENTED
+
+E: Custom floating point vector for fix store/state does not exist
+
+UNDOCUMENTED
+
 */
diff --git a/src/fix_temp_csvr.h b/src/fix_temp_csvr.h
index bdfc1fe034..df83fb1442 100644
--- a/src/fix_temp_csvr.h
+++ b/src/fix_temp_csvr.h
@@ -67,6 +67,14 @@ E: Fix temp/csvr period must be > 0.0
 
 Self-explanatory.
 
+E: Illegal fix temp/csvr random seed
+
+UNDOCUMENTED
+
+E: Fix temp/csvr is not compatible with fix shake
+
+UNDOCUMENTED
+
 E: Variable name for fix temp/csvr does not exist
 
 Self-explanatory.
@@ -79,10 +87,6 @@ E: Temperature ID for fix temp/csvr does not exist
 
 Self-explanatory.
 
-E: Computed temperature for fix temp/csvr cannot be 0.0
-
-Self-explanatory.
-
 E: Fix temp/csvr variable returned negative temperature
 
 Self-explanatory.
@@ -101,4 +105,8 @@ The fix_modify command is specifying a temperature computation that
 computes a temperature on a different group of atoms than the fix
 itself operates on.  This is probably not what you want to do.
 
+U: Computed temperature for fix temp/csvr cannot be 0.0
+
+Self-explanatory.
+
 */
diff --git a/src/fix_vector.h b/src/fix_vector.h
index 48179e03aa..1e042504a0 100644
--- a/src/fix_vector.h
+++ b/src/fix_vector.h
@@ -55,4 +55,60 @@ class FixVector : public Fix {
 
 /* ERROR/WARNING messages:
 
+E: Illegal ... command
+
+UNDOCUMENTED
+
+E: Compute ID for fix vector does not exist
+
+UNDOCUMENTED
+
+E: Fix vector compute does not calculate a scalar
+
+UNDOCUMENTED
+
+E: Fix vector compute does not calculate a vector
+
+UNDOCUMENTED
+
+E: Fix vector compute vector is accessed out-of-range
+
+UNDOCUMENTED
+
+E: Fix ID for fix vector does not exist
+
+UNDOCUMENTED
+
+E: Fix vector fix does not calculate a scalar
+
+UNDOCUMENTED
+
+E: Fix vector fix does not calculate a vector
+
+UNDOCUMENTED
+
+E: Fix vector fix vector is accessed out-of-range
+
+UNDOCUMENTED
+
+E: Fix for fix vector not computed at compatible time
+
+UNDOCUMENTED
+
+E: Variable name for fix vector does not exist
+
+UNDOCUMENTED
+
+E: Fix vector variable is not equal-style variable
+
+UNDOCUMENTED
+
+E: Fix vector cannot set output array intensive/extensive from these inputs
+
+UNDOCUMENTED
+
+E: Overflow of allocated fix vector storage
+
+UNDOCUMENTED
+
 */
diff --git a/src/force.h b/src/force.h
index 200fcd00af..539374a86e 100644
--- a/src/force.h
+++ b/src/force.h
@@ -125,29 +125,33 @@ class Force : protected Pointers {
 
 /* ERROR/WARNING messages:
 
-E: Invalid pair style
+E: Unknown pair style
 
-The choice of pair style is unknown.
+UNDOCUMENTED
 
-E: Invalid bond style
+E: Unknown bond style
 
-The choice of bond style is unknown.
+UNDOCUMENTED
 
-E: Invalid angle style
+E: Unknown angle style
 
-The choice of angle style is unknown.
+UNDOCUMENTED
 
-E: Invalid dihedral style
+E: Unknown dihedral style
 
-The choice of dihedral style is unknown.
+UNDOCUMENTED
 
-E: Invalid improper style
+E: Unknown improper style
 
-The choice of improper style is unknown.
+UNDOCUMENTED
 
-E: Invalid kspace style
+E: Cannot yet use KSpace solver with grid with comm style tiled
 
-The choice of kspace style is unknown.
+UNDOCUMENTED
+
+E: Unknown kspace style
+
+UNDOCUMENTED
 
 E: Illegal ... command
 
@@ -161,4 +165,28 @@ A command with an argument that specifies an integer or range of
 integers is using a value that is less than 1 or greater than the
 maximum allowed limit.
 
+U: Invalid pair style
+
+The choice of pair style is unknown.
+
+U: Invalid bond style
+
+The choice of bond style is unknown.
+
+U: Invalid angle style
+
+The choice of angle style is unknown.
+
+U: Invalid dihedral style
+
+The choice of dihedral style is unknown.
+
+U: Invalid improper style
+
+The choice of improper style is unknown.
+
+U: Invalid kspace style
+
+The choice of kspace style is unknown.
+
 */
diff --git a/src/group.h b/src/group.h
index 7b941665ec..3d6f313e46 100644
--- a/src/group.h
+++ b/src/group.h
@@ -118,6 +118,14 @@ E: Cannot delete group currently used by atom_modify first
 
 Self-explanatory.
 
+E: Could not find group clear group ID
+
+UNDOCUMENTED
+
+E: Cannot clear group all
+
+UNDOCUMENTED
+
 E: Too many groups
 
 The maximum number of atom groups (including the "all" group) is
@@ -139,4 +147,28 @@ E: Group ID does not exist
 
 A group ID used in the group command does not exist.
 
+E: Cannot subtract groups using a dynamic group
+
+UNDOCUMENTED
+
+E: Cannot union groups using a dynamic group
+
+UNDOCUMENTED
+
+E: Cannot intersect groups using a dynamic group
+
+UNDOCUMENTED
+
+E: Group dynamic cannot reference itself
+
+UNDOCUMENTED
+
+E: Group dynamic parent group does not exist
+
+UNDOCUMENTED
+
+E: Group all cannot be made dynamic
+
+UNDOCUMENTED
+
 */
diff --git a/src/input.h b/src/input.h
index d1c3d6c1ad..0cea483857 100644
--- a/src/input.h
+++ b/src/input.h
@@ -312,10 +312,25 @@ E: Package command after simulation box is defined
 The package command cannot be used afer a read_data, read_restart, or
 create_box command.
 
-E: Package cuda command without USER-CUDA installed
+E: Package cuda command without USER-CUDA package enabled
 
-The USER-CUDA package must be installed via "make yes-user-cuda"
-before LAMMPS is built.
+UNDOCUMENTED
+
+E: Package gpu command without GPU package installed
+
+UNDOCUMENTED
+
+E: Package kokkos command without KOKKOS package enabled
+
+UNDOCUMENTED
+
+E: Package omp command without USER-OMP package installed
+
+UNDOCUMENTED
+
+E: Package intel command without USER-INTEL package installed
+
+UNDOCUMENTED
 
 E: Pair_coeff command before simulation box is defined
 
@@ -349,4 +364,9 @@ E: Units command after simulation box is defined
 The units command cannot be used after a read_data, read_restart, or
 create_box command.
 
+U: Package cuda command without USER-CUDA installed
+
+The USER-CUDA package must be installed via "make yes-user-cuda"
+before LAMMPS is built.
+
 */
diff --git a/src/kspace.h b/src/kspace.h
index 157e028e58..dc82b9b732 100644
--- a/src/kspace.h
+++ b/src/kspace.h
@@ -216,6 +216,18 @@ E: KSpace style is incompatible with Pair style
 Setting a kspace style requires that a pair style with a long-range
 Coulombic or dispersion component be used.
 
+W: Using kspace solver on system with no charge
+
+UNDOCUMENTED
+
+E: System is not charge neutral, net charge = %g
+
+UNDOCUMENTED
+
+W: System is not charge neutral, net charge = %g
+
+UNDOCUMENTED
+
 W: For better accuracy use 'pair_modify table 0'
 
 The user-specified force accuracy cannot be achieved unless the table
diff --git a/src/lammps.h b/src/lammps.h
index 8ba480becd..e6f69fcda0 100644
--- a/src/lammps.h
+++ b/src/lammps.h
@@ -80,10 +80,9 @@ E: Cannot use -reorder after -partition
 
 Self-explanatory.  See doc page discussion of command-line switches.
 
-E: Processor partitions are inconsistent
+E: Processor partitions do not match number of allocated processors
 
-The total number of processors in all partitions must match the number
-of processors LAMMPS is running on.
+UNDOCUMENTED
 
 E: Must use -in switch with multiple partitions
 
@@ -160,9 +159,46 @@ This error occurs whenthe sizes of smallint, imageint, tagint, bigint,
 as defined in src/lmptype.h are not what is expected.  Contact
 the developers if this occurs.
 
+E: Cannot use -cuda on and -kokkos on together
+
+UNDOCUMENTED
+
 E: Cannot use -cuda on without USER-CUDA installed
 
 The USER-CUDA package must be installed via "make yes-user-cuda"
 before LAMMPS is built.
 
+E: Cannot use -kokkos on without KOKKOS installed
+
+UNDOCUMENTED
+
+E: Using suffix cuda without USER-CUDA package enabled
+
+UNDOCUMENTED
+
+E: Using suffix gpu without GPU package installed
+
+UNDOCUMENTED
+
+E: Using suffix intel without USER-INTEL package installed
+
+UNDOCUMENTED
+
+E: Using suffix kk without KOKKOS package enabled
+
+UNDOCUMENTED
+
+E: Using suffix omp without USER-OMP package installed
+
+UNDOCUMENTED
+
+E: Too many -pk arguments in command line
+
+UNDOCUMENTED
+
+U: Processor partitions are inconsistent
+
+The total number of processors in all partitions must match the number
+of processors LAMMPS is running on.
+
 */
diff --git a/src/modify.h b/src/modify.h
index 8275927847..bf373406c7 100644
--- a/src/modify.h
+++ b/src/modify.h
@@ -156,6 +156,14 @@ class Modify : protected Pointers {
 
 /* ERROR/WARNING messages:
 
+E: Fix %s does not allow use of dynamic group
+
+UNDOCUMENTED
+
+E: Compute %s does not allow use of dynamic group
+
+UNDOCUMENTED
+
 W: One or more atoms are time integrated more than once
 
 This is probably an error since you typically do not want to
@@ -190,9 +198,9 @@ The ID and style of a fix match for a fix you are changing with a fix
 command, but the new group you are specifying does not match the old
 group.
 
-E: Invalid fix style
+E: Unknown fix style
 
-The choice of fix style is unknown.
+UNDOCUMENTED
 
 E: Could not find fix_modify ID
 
@@ -206,9 +214,9 @@ E: Reuse of compute ID
 
 A compute ID cannot be used twice.
 
-E: Invalid compute style
+E: Unknown compute style
 
-Self-explanatory.
+UNDOCUMENTED
 
 E: Could not find compute_modify ID
 
@@ -218,4 +226,12 @@ E: Could not find compute ID to delete
 
 Self-explanatory.
 
+U: Invalid fix style
+
+The choice of fix style is unknown.
+
+U: Invalid compute style
+
+Self-explanatory.
+
 */
diff --git a/src/molecule.h b/src/molecule.h
index a786c0c5d1..8efd4a3d02 100644
--- a/src/molecule.h
+++ b/src/molecule.h
@@ -204,6 +204,10 @@ E: Molecule file has special flags but no bonds
 
 Self-explanatory.
 
+E: Molecule file has bonds but no special flags
+
+UNDOCUMENTED
+
 E: Molecule file shake info is incomplete
 
 All 3 SHAKE sections are needed.
diff --git a/src/neighbor.h b/src/neighbor.h
index 8224a97e10..8f938beeb7 100644
--- a/src/neighbor.h
+++ b/src/neighbor.h
@@ -382,6 +382,10 @@ The number of nlocal + nghost atoms on a processor
 is limited by the size of a 32-bit integer with 2 bits
 removed for masking 1-2, 1-3, 1-4 neighbors.
 
+E: Trying to build an occasional neighbor list before initialization is completed.
+
+UNDOCUMENTED
+
 E: Domain too large for neighbor bins
 
 The domain has become extremely large so that neighbor bins cannot be
diff --git a/src/output.h b/src/output.h
index cda9e800ee..412387ed6a 100644
--- a/src/output.h
+++ b/src/output.h
@@ -119,6 +119,10 @@ E: Thermo every variable returned a bad timestep
 
 The variable must return a timestep greater than the current timestep.
 
+E: Thermo_modify every variable returned a bad timestep
+
+UNDOCUMENTED
+
 E: Illegal ... command
 
 Self-explanatory.  Check the input script syntax and compare to the
@@ -137,9 +141,9 @@ E: Invalid dump frequency
 
 Dump frequency must be 1 or greater.
 
-E: Invalid dump style
+E: Unknown dump style
 
-The choice of dump style is unknown.
+UNDOCUMENTED
 
 E: Cound not find dump_modify ID
 
@@ -170,4 +174,8 @@ E: Both restart files must use MPI-IO or neither
 
 Self-explanatory.
 
+U: Invalid dump style
+
+The choice of dump style is unknown.
+
 */
diff --git a/src/pair.h b/src/pair.h
index e7278a0d70..e9f75f4135 100644
--- a/src/pair.h
+++ b/src/pair.h
@@ -273,6 +273,10 @@ E: All pair coeffs are not set
 All pair coefficients must be set in the data file or by the
 pair_coeff command before running a simulation.
 
+E: Fix adapt interface to this pair style not supported
+
+UNDOCUMENTED
+
 E: Pair style requres a KSpace style
 
 Self-explanatory.
diff --git a/src/pair_coul_streitz.h b/src/pair_coul_streitz.h
index bf849f9610..cfef076f4b 100644
--- a/src/pair_coul_streitz.h
+++ b/src/pair_coul_streitz.h
@@ -89,4 +89,44 @@ class PairCoulStreitz : public Pair {
 
 /* ERROR/WARNING messages:
 
+E: Illegal ... command
+
+UNDOCUMENTED
+
+E: Incorrect args for pair coefficients
+
+UNDOCUMENTED
+
+E: Pair style coul/sm requires atom attribute q
+
+UNDOCUMENTED
+
+E: Pair style requires KSpace style ewald
+
+UNDOCUMENTED
+
+E: All pair coeffs are not set
+
+UNDOCUMENTED
+
+E: Cannot open coul/Streitz potential file %s
+
+UNDOCUMENTED
+
+E: Incorrect format in coul/Streitz potential file
+
+UNDOCUMENTED
+
+E: Illegal coul/Streitz parameter
+
+UNDOCUMENTED
+
+E: Potential file has duplicate entry
+
+UNDOCUMENTED
+
+E: Potential file is missing an entry
+
+UNDOCUMENTED
+
 */
diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h
index 56bf9aa402..291d3498ab 100644
--- a/src/pair_hybrid.h
+++ b/src/pair_hybrid.h
@@ -114,6 +114,10 @@ E: Pair hybrid sub-style does not support single call
 You are attempting to invoke a single() call on a pair style
 that doesn't support it.
 
+E: Unknown pair_modify hybrid sub-style
+
+UNDOCUMENTED
+
 E: Coulomb cutoffs of pair hybrid sub-styles do not match
 
 If using a Kspace solver, all Coulomb cutoffs of long pair styles must
diff --git a/src/read_data.h b/src/read_data.h
index 685c707b8e..313adf4728 100644
--- a/src/read_data.h
+++ b/src/read_data.h
@@ -100,19 +100,31 @@ Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
 
+E: Fix ID for read_data does not exist
+
+Self-explanatory.
+
 E: Cannot read_data after simulation box is defined
 
 The read_data command cannot be used after a read_data,
 read_restart, or create_box command.
 
+E: Cannot read_data add and merge
+
+UNDOCUMENTED
+
+E: Cannot use non-zero z offset in read_data for 2d simulation
+
+UNDOCUMENTED
+
 E: Cannot run 2d simulation with nonperiodic Z dimension
 
 Use the boundary command to make the z dimension periodic in order to
 run a 2d simulation.
 
-E: Fix ID for read_data does not exist
+W: Atom style in data file differs from currently defined atom style
 
-Self-explanatory.
+UNDOCUMENTED
 
 E: Must read Atoms before Velocities
 
@@ -190,6 +202,10 @@ E: Must define pair_style before Pair Coeffs
 Must use a pair_style command before reading a data file that defines
 Pair Coeffs.
 
+W: Pair style in data file differs from currently defined pair style
+
+UNDOCUMENTED
+
 E: Must define pair_style before PairIJ Coeffs
 
 Must use a pair_style command before reading a data file that defines
@@ -204,6 +220,10 @@ E: Must define bond_style before Bond Coeffs
 Must use a bond_style command before reading a data file that
 defines Bond Coeffs.
 
+W: Bond style in data file differs from currently defined bond style
+
+UNDOCUMENTED
+
 E: Invalid data file section: Angle Coeffs
 
 Atom style does not allow angles.
@@ -213,6 +233,10 @@ E: Must define angle_style before Angle Coeffs
 Must use an angle_style command before reading a data file that
 defines Angle Coeffs.
 
+W: Angle style in data file differs from currently defined angle style
+
+UNDOCUMENTED
+
 E: Invalid data file section: Dihedral Coeffs
 
 Atom style does not allow dihedrals.
@@ -222,6 +246,10 @@ E: Must define dihedral_style before Dihedral Coeffs
 Must use a dihedral_style command before reading a data file that
 defines Dihedral Coeffs.
 
+W: Dihedral style in data file differs from currently defined dihedral style
+
+UNDOCUMENTED
+
 E: Invalid data file section: Improper Coeffs
 
 Atom style does not allow impropers.
@@ -231,6 +259,10 @@ E: Must define improper_style before Improper Coeffs
 Must use an improper_style command before reading a data file that
 defines Improper Coeffs.
 
+W: Improper style in data file differs from currently defined improper style
+
+UNDOCUMENTED
+
 E: Invalid data file section: BondBond Coeffs
 
 Atom style does not allow angles.
@@ -322,6 +354,10 @@ E: Needed bonus data not in data file
 Some atom styles require bonus data.  See the read_data doc page for
 details.
 
+E: Read_data shrink wrap did not assign all atoms correctly
+
+UNDOCUMENTED
+
 E: Unexpected end of data file
 
 LAMMPS hit the end of the data file while attempting to read a
@@ -418,6 +454,26 @@ E: Too many lines in one body in data file - boost MAXBODY
 MAXBODY is a setting at the top of the src/read_data.cpp file.
 Set it larger and re-compile the code.
 
+E: Unexpected end of PairCoeffs section
+
+UNDOCUMENTED
+
+E: Unexpected end of BondCoeffs section
+
+UNDOCUMENTED
+
+E: Unexpected end of AngleCoeffs section
+
+UNDOCUMENTED
+
+E: Unexpected end of DihedralCoeffs section
+
+UNDOCUMENTED
+
+E: Unexpected end of ImproperCoeffs section
+
+UNDOCUMENTED
+
 E: Cannot open gzipped file
 
 LAMMPS was compiled without support for reading and writing gzipped
diff --git a/src/read_dump.h b/src/read_dump.h
index 95a7306fd5..9878957122 100644
--- a/src/read_dump.h
+++ b/src/read_dump.h
@@ -113,9 +113,9 @@ E: Dump file does not contain requested snapshot
 
 Self-explanatory.
 
-E: Invalid dump reader style
+E: Unknown dump reader style
 
-Self-explanatory.
+UNDOCUMENTED
 
 E: No box information in dump. You have to use 'box no'
 
@@ -157,4 +157,8 @@ E: If read_dump purges it cannot replace or trim
 These operations are not compatible.  See the read_dump doc
 page for details.
 
+U: Invalid dump reader style
+
+Self-explanatory.
+
 */
diff --git a/src/read_restart.h b/src/read_restart.h
index bf6a793258..f54f4bdde6 100644
--- a/src/read_restart.h
+++ b/src/read_restart.h
@@ -99,11 +99,9 @@ E: Invalid flag in peratom section of restart file
 
 The format of this section of the file is not correct.
 
-E: Did not assign all atoms correctly
+E: Did not assign all restart atoms correctly
 
-Atoms read in from a data file were not assigned correctly to
-processors.  This is likely due to some atom coordinates being
-outside a non-periodic simulation box.
+UNDOCUMENTED
 
 E: Cannot open dir to search for restart file
 
@@ -216,4 +214,10 @@ E: Restart file byte ordering is not recognized
 The file does not appear to be a LAMMPS restart file since it doesn't
 contain a recognized byte-orderomg flag at the beginning.
 
+U: Did not assign all atoms correctly
+
+Atoms read in from a data file were not assigned correctly to
+processors.  This is likely due to some atom coordinates being
+outside a non-periodic simulation box.
+
 */
diff --git a/src/rerun.h b/src/rerun.h
index c3b5568550..3484052357 100644
--- a/src/rerun.h
+++ b/src/rerun.h
@@ -52,4 +52,8 @@ E: Rerun dump file does not contain requested snapshot
 
 Self-explanatory.
 
+E: Read rerun dump file timestep > specified stop
+
+UNDOCUMENTED
+
 */
diff --git a/src/thermo.h b/src/thermo.h
index 17810932fd..cb0a8950e1 100644
--- a/src/thermo.h
+++ b/src/thermo.h
@@ -352,9 +352,9 @@ E: Thermo custom variable cannot be indexed
 
 Self-explanatory.
 
-E: Invalid keyword in thermo_style custom command
+E: Unknown keyword in thermo_style custom command
 
-One or more specified keywords are not recognized.
+UNDOCUMENTED
 
 E: This variable thermo keyword cannot be used between runs
 
@@ -393,4 +393,8 @@ You are using a thermo keyword that requires potentials to
 have tallied energy, but they didn't on this timestep.  See the
 variable doc page for ideas on how to make this work.
 
+U: Invalid keyword in thermo_style custom command
+
+One or more specified keywords are not recognized.
+
 */
diff --git a/src/variable.h b/src/variable.h
index 703071da65..2ab3fa9693 100644
--- a/src/variable.h
+++ b/src/variable.h
@@ -166,6 +166,10 @@ E: Atomfile variable could not read values
 
 Check the file assigned to the variable.
 
+E: LAMMPS is not built with Python embedded
+
+UNDOCUMENTED
+
 E: Variable name must be alphanumeric or underscore characters
 
 Self-explanatory.
@@ -187,6 +191,20 @@ E: Next command must list all universe and uloop variables
 
 This is to insure they stay in sync.
 
+E: Variable has circular dependency
+
+A circular dependency is when variable "a" in used by variable "b" and
+variable "b" is also used by varaible "a".  Circular dependencies with
+longer chains of dependence are also not allowed.
+
+E: Python variable does not match Python function
+
+UNDOCUMENTED
+
+E: Python variable has no function
+
+UNDOCUMENTED
+
 E: Invalid syntax in variable formula
 
 Self-explanatory.
@@ -254,12 +272,6 @@ E: Invalid variable name in variable formula
 
 Variable name is not recognized.
 
-E: Variable has circular dependency
-
-A circular dependency is when variable "a" in used by variable "b" and
-variable "b" is also used by varaible "a".  Circular dependencies with
-longer chains of dependence are also not allowed.
-
 E: Invalid variable evaluation in variable formula
 
 A variable used in a formula could not be evaluated.
@@ -319,6 +331,10 @@ E: Invalid math function in variable formula
 
 Self-explanatory.
 
+E: Variable name between brackets must be alphanumeric or underscore characters
+
+UNDOCUMENTED
+
 E: Non digit character between brackets in variable
 
 Self-explantory.
@@ -399,6 +415,10 @@ an atom index, which is provided by an atom map.  An atom map does not
 exist (by default) for non-molecular problems.  Using the atom_modify
 map command will force an atom map to be created.
 
+E: Variable atom ID is too large
+
+UNDOCUMENTED
+
 E: Variable uses atom property that isn't allocated
 
 Self-explanatory.
@@ -412,13 +432,9 @@ E: Atom vector in equal-style variable formula
 Atom vectors generate one value per atom which is not allowed
 in an equal-style variable.
 
-E: Expected floating point parameter in variable definition
-
-The quantity being read is a non-numeric value.
-
-E: Expected integer parameter in variable definition
+E: Too many args in variable function
 
-The quantity being read is a floating point or non-numeric value.
+UNDOCUMENTED
 
 E: Invalid Boolean syntax in if command
 
@@ -437,4 +453,12 @@ E: Invalid atom ID in variable file
 
 Self-explanatory.
 
+U: Expected floating point parameter in variable definition
+
+The quantity being read is a non-numeric value.
+
+U: Expected integer parameter in variable definition
+
+The quantity being read is a floating point or non-numeric value.
+
 */
diff --git a/src/velocity.h b/src/velocity.h
index fb109b449a..21530115cf 100644
--- a/src/velocity.h
+++ b/src/velocity.h
@@ -140,4 +140,12 @@ E: Fix ID for velocity does not exist
 
 Self-explanatory.
 
+E: Cannot use velocity bias command without temp keyword
+
+UNDOCUMENTED
+
+E: Velocity temperature ID does calculate a velocity bias
+
+UNDOCUMENTED
+
 */
diff --git a/src/write_dump.h b/src/write_dump.h
index 7695d2117d..12742be1fc 100644
--- a/src/write_dump.h
+++ b/src/write_dump.h
@@ -43,7 +43,11 @@ Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
 
-E: Invalid dump style
+E: Unknown dump style
+
+UNDOCUMENTED
+
+U: Invalid dump style
 
 The choice of dump style is unknown.
 
-- 
GitLab


From 85b07ef0d4284ea2462a215c0b7cdd7663acace6 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 18 Mar 2015 22:02:37 +0000
Subject: [PATCH 358/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13254
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/fix_ave_chunk.cpp | 7 +++++--
 1 file changed, 5 insertions(+), 2 deletions(-)

diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp
index 751596d243..4f5ecc02ff 100644
--- a/src/fix_ave_chunk.cpp
+++ b/src/fix_ave_chunk.cpp
@@ -719,6 +719,8 @@ void FixAveChunk::end_of_step()
   //   exception is scaleflag = NOSCALE : no normalize by atom count
   //     check last so other options can take precedence
 
+  double mvv2e = force->mvv2e;
+
   if (normflag == ALL) {
     for (m = 0; m < nchunk; m++) {
       count_many[m] += count_one[m];
@@ -731,7 +733,8 @@ void FixAveChunk::end_of_step()
       if (count_many[m] > 0.0)
         for (j = 0; j < nvalues; j++) {
           if (which[j] == TEMPERATURE)
-            values_many[m][j] += values_one[m][j] / (cdof + adof*count_many[m]);
+            values_many[m][j] += mvv2e*values_one[m][j] / 
+              (cdof + adof*count_many[m]);
           else if (which[j] == DENSITY_NUMBER || which[j] == DENSITY_MASS ||
                    scaleflag == NOSCALE)
             values_many[m][j] += values_one[m][j];
@@ -780,7 +783,7 @@ void FixAveChunk::end_of_step()
       if (count_sum[m] > 0.0)
         for (j = 0; j < nvalues; j++) {
           if (which[j] == TEMPERATURE)
-            values_sum[m][j] /= (cdof + adof*count_sum[m]);
+            values_sum[m][j] *= mvv2e / (cdof + adof*count_sum[m]);
           else if (which[j] == DENSITY_MASS)
             values_sum[m][j] *= mv2d/repeat;
           else if (which[j] == DENSITY_NUMBER || scaleflag == NOSCALE)
-- 
GitLab


From ea303bbf9acdd71a3fa8be1025a984c9d4eae19a Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 18 Mar 2015 22:59:17 +0000
Subject: [PATCH 359/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13255
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/compute_chunk_atom.cpp |  2 +-
 src/fix_ave_chunk.cpp      | 19 +++++++++++--------
 src/fix_ave_time.cpp       | 24 ++++++++++++++++--------
 3 files changed, 28 insertions(+), 17 deletions(-)

diff --git a/src/compute_chunk_atom.cpp b/src/compute_chunk_atom.cpp
index d83643b047..9a4c0c5c9e 100644
--- a/src/compute_chunk_atom.cpp
+++ b/src/compute_chunk_atom.cpp
@@ -548,7 +548,7 @@ void ComputeChunkAtom::compute_peratom()
    set lock, so that nchunk will not change from startstep to stopstep
    called by fix ave/chunk for duration of its Nfreq epoch
    OK if called by multiple fix ave/chunk commands
-     error if all callers do not have same duration
+     but error if all callers do not have same duration
      last caller holds the lock, so it can also unlock
    lockstop can be positive for final step of finite-size time window
    or can be -1 for infinite-size time window
diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp
index 4f5ecc02ff..c173b0a8dc 100644
--- a/src/fix_ave_chunk.cpp
+++ b/src/fix_ave_chunk.cpp
@@ -297,7 +297,8 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
   }
 
   // increment lock counter in compute chunk/atom
-  // only if nrepeat > 1, so that locking spans multiple timesteps 
+  // only if nrepeat > 1 or ave = RUNNING/WINDOW,
+  //  so that locking spans multiple timesteps 
 
   int icompute = modify->find_compute(idchunk);
   if (icompute < 0)
@@ -305,7 +306,9 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
   cchunk = (ComputeChunkAtom *) modify->compute[icompute];
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Fix ave/chunk does not use chunk/atom compute");
-  if (nrepeat > 1) cchunk->lockcount++;
+
+  if (nrepeat > 1 || ave == RUNNING || ave == WINDOW) cchunk->lockcount++;
+  if (ave == RUNNING || ave == WINDOW) cchunk->lock(this,update->ntimestep,-1);
 
   // print file comment lines
 
@@ -409,10 +412,11 @@ FixAveChunk::~FixAveChunk()
 
   // decrement lock counter in compute chunk/atom, it if still exists
 
-  if (nrepeat > 1) {
+  if (nrepeat > 1 || ave == RUNNING || ave == WINDOW) {
     int icompute = modify->find_compute(idchunk);
     if (icompute >= 0) {
       cchunk = (ComputeChunkAtom *) modify->compute[icompute];
+      if (ave == RUNNING || ave == WINDOW) cchunk->unlock(this);
       cchunk->lockcount--;
     }
   }
@@ -515,8 +519,7 @@ void FixAveChunk::end_of_step()
   // zero out arrays that accumulate over many samples, but not across epochs
   // invoke setup_chunks() to determine current nchunk
   //   re-allocate per-chunk arrays if needed
-  // then invoke lock() so nchunk cannot change until Nfreq epoch is over
-  //   use final arg = -1 for infinite-time window
+  // invoke lock() so nchunk cannot change until Nfreq epoch is over
   // wrap setup_chunks in clearstep/addstep b/c it may invoke computes
   //   both nevery and nfreq are future steps, 
   //   since call below to cchunk->ichunk() 
@@ -530,8 +533,8 @@ void FixAveChunk::end_of_step()
       modify->addstep_compute(ntimestep+nfreq);
     }
     allocate();
-    if (ave == RUNNING || ave == WINDOW) cchunk->lock(this,ntimestep,-1);
-    else cchunk->lock(this,ntimestep,ntimestep+(nrepeat-1)*nevery);
+    if (nrepeat > 1 && ave == ONE) 
+      cchunk->lock(this,ntimestep,ntimestep+(nrepeat-1)*nevery);
     for (m = 0; m < nchunk; m++) {
       count_many[m] = count_sum[m] = 0.0;
       for (i = 0; i < nvalues; i++) values_many[m][i] = 0.0;
@@ -762,7 +765,7 @@ void FixAveChunk::end_of_step()
   // unlock compute chunk/atom at end of Nfreq epoch
   // do not unlock if ave = RUNNING or WINDOW
 
-  if (ave == ONE) cchunk->unlock(this);
+  if (nrepeat > 1 && ave == ONE) cchunk->unlock(this);
 
   // time average across samples
   // if normflag = ALL, final is total value / total count
diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp
index a651a77813..c06825b71c 100644
--- a/src/fix_ave_time.cpp
+++ b/src/fix_ave_time.cpp
@@ -276,11 +276,14 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
   // enable locking of row count by this fix for computes of variable length
   // only if nrepeat > 1, so that locking spans multiple timesteps 
 
-  if (any_variable_length && nrepeat > 1) {
+  if (any_variable_length && 
+      (nrepeat > 1 || ave == RUNNING || ave == WINDOW)) {
     for (int i = 0; i < nvalues; i++)
       if (varlen[i]) {
         int icompute = modify->find_compute(ids[i]);
         modify->compute[icompute]->lock_enable();
+        if (ave == RUNNING || ave == WINDOW) 
+          modify->compute[icompute]->lock(this,update->ntimestep,-1);
       }
   }
     
@@ -453,13 +456,17 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
 FixAveTime::~FixAveTime()
 {
   // decrement lock counter in compute chunk/atom, it if still exists
-  // NOTE: better comment
 
-  if (any_variable_length && nrepeat > 1) {
+  if (any_variable_length && 
+      (nrepeat > 1 || ave == RUNNING || ave == WINDOW)) {
     for (int i = 0; i < nvalues; i++)
       if (varlen[i]) {
         int icompute = modify->find_compute(ids[i]);
-        if (icompute >= 0) modify->compute[icompute]->lock_disable();
+        if (icompute >= 0) {
+          if (ave == RUNNING || ave == WINDOW) 
+            modify->compute[icompute]->unlock(this);
+          modify->compute[icompute]->lock_disable();
+        }
       }
   }
 
@@ -732,9 +739,10 @@ void FixAveTime::invoke_vector(bigint ntimestep)
       bigint ntimestep = update->ntimestep;
       for (i = 0; i < nvalues; i++) {
         if (!varlen[i]) continue;
-        Compute *compute = modify->compute[value2index[i]];
-        if (ave == RUNNING || ave == WINDOW) compute->lock(this,ntimestep,-1);
-        else compute->lock(this,ntimestep,ntimestep+(nrepeat-1)*nevery);
+        if (nrepeat > 1 && ave == ONE) {
+          Compute *compute = modify->compute[value2index[i]];
+          compute->lock(this,ntimestep,ntimestep+(nrepeat-1)*nevery);
+        }
       }
     }
 
@@ -817,7 +825,7 @@ void FixAveTime::invoke_vector(bigint ntimestep)
   // unlock any variable length computes at end of Nfreq epoch
   // do not unlock if ave = RUNNING or WINDOW
 
-  if (any_variable_length && ave == ONE) {
+  if (any_variable_length && nrepeat > 1 && ave == ONE) {
     for (i = 0; i < nvalues; i++) {
       if (!varlen[i]) continue;
       Compute *compute = modify->compute[value2index[i]];
-- 
GitLab


From 448f69a4d4eeb35a270439e5a5bdea548a66288a Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 18 Mar 2015 23:02:50 +0000
Subject: [PATCH 360/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13256
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/fix_ave_atom.cpp | 7 +++++--
 src/fix_ave_atom.h   | 2 +-
 2 files changed, 6 insertions(+), 3 deletions(-)

diff --git a/src/fix_ave_atom.cpp b/src/fix_ave_atom.cpp
index fd69b1e05c..e611c888b8 100644
--- a/src/fix_ave_atom.cpp
+++ b/src/fix_ave_atom.cpp
@@ -43,8 +43,6 @@ FixAveAtom::FixAveAtom(LAMMPS *lmp, int narg, char **arg) :
   nrepeat = force->inumeric(FLERR,arg[4]);
   peratom_freq = force->inumeric(FLERR,arg[5]);
 
-  time_depend = 1;
-
   // parse remaining values
 
   which = new int[narg-6];
@@ -198,6 +196,7 @@ FixAveAtom::FixAveAtom(LAMMPS *lmp, int narg, char **arg) :
   // once in end_of_step() can set timestep for ones actually invoked
 
   irepeat = 0;
+  nvalid_last = -1;
   nvalid = nextvalid();
   modify->addstep_compute_all(nvalid);
 }
@@ -281,9 +280,13 @@ void FixAveAtom::end_of_step()
   int i,j,m,n;
 
   // skip if not step which requires doing something
+  // error check if timestep was reset in an invalid manner
 
   bigint ntimestep = update->ntimestep;
+  if (ntimestep < nvalid_last || ntimestep > nvalid) 
+    error->all(FLERR,"Invalid timestep resets for fix ave/time");
   if (ntimestep != nvalid) return;
+  nvalid_last = nvalid;
 
   // zero if first step
 
diff --git a/src/fix_ave_atom.h b/src/fix_ave_atom.h
index 7186f0df8d..187d5ab922 100644
--- a/src/fix_ave_atom.h
+++ b/src/fix_ave_atom.h
@@ -44,7 +44,7 @@ class FixAveAtom : public Fix {
  private:
   int nvalues;
   int nrepeat,irepeat;
-  bigint nvalid;
+  bigint nvalid,nvalid_last;
   int *which,*argindex,*value2index;
   char **ids;
   double **array;
-- 
GitLab


From c3e7b8587a3ad45e0a7e3431a21f3b5244a4dcaa Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 18 Mar 2015 23:34:41 +0000
Subject: [PATCH 361/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13257
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/angle.cpp          |  4 ++++
 src/angle.h            |  1 +
 src/bond.cpp           |  4 ++++
 src/bond.h             |  1 +
 src/dihedral.cpp       |  4 ++++
 src/dihedral.h         |  1 +
 src/fix.cpp            | 12 ++++++------
 src/improper.cpp       |  6 +++++-
 src/improper.h         |  1 +
 src/memory.h           |  2 ++
 src/neighbor.cpp       | 32 +++++++++++++++++++-------------
 src/neighbor.h         | 11 ++++++-----
 src/pair.cpp           |  8 ++++----
 src/pair_buck.cpp      |  4 +++-
 src/pair_coul_dsf.cpp  |  4 +++-
 src/pair_coul_wolf.cpp |  4 +++-
 src/special.cpp        | 13 +++++++++++--
 17 files changed, 78 insertions(+), 34 deletions(-)

diff --git a/src/angle.cpp b/src/angle.cpp
index 99fd5c21a9..3913db685a 100644
--- a/src/angle.cpp
+++ b/src/angle.cpp
@@ -46,12 +46,16 @@ Angle::Angle(LAMMPS *lmp) : Pointers(lmp)
   execution_space = Host;
   datamask_read = ALL_MASK;
   datamask_modify = ALL_MASK;
+
+  copymode = 0;
 }
 
 /* ---------------------------------------------------------------------- */
 
 Angle::~Angle()
 {
+  if (copymode) return;
+
   memory->destroy(eatom);
   memory->destroy(vatom);
 }
diff --git a/src/angle.h b/src/angle.h
index 3f05739c8f..535fe2b229 100644
--- a/src/angle.h
+++ b/src/angle.h
@@ -35,6 +35,7 @@ class Angle : protected Pointers {
   // KOKKOS host/device flag and data masks
   ExecutionSpace execution_space;
   unsigned int datamask_read,datamask_modify;
+  int copymode;
 
   Angle(class LAMMPS *);
   virtual ~Angle();
diff --git a/src/bond.cpp b/src/bond.cpp
index f4104a7b65..3ce0e26f81 100644
--- a/src/bond.cpp
+++ b/src/bond.cpp
@@ -47,12 +47,16 @@ Bond::Bond(LAMMPS *lmp) : Pointers(lmp)
   execution_space = Host;
   datamask_read = ALL_MASK;
   datamask_modify = ALL_MASK;
+
+  copymode = 0;
 }
 
 /* ---------------------------------------------------------------------- */
 
 Bond::~Bond()
 {
+  if (copymode) return;
+
   memory->destroy(eatom);
   memory->destroy(vatom);
 }
diff --git a/src/bond.h b/src/bond.h
index a802142f4b..a38fc97f13 100644
--- a/src/bond.h
+++ b/src/bond.h
@@ -35,6 +35,7 @@ class Bond : protected Pointers {
   // KOKKOS host/device flag and data masks
   ExecutionSpace execution_space;
   unsigned int datamask_read,datamask_modify;
+  int copymode;
 
   Bond(class LAMMPS *);
   virtual ~Bond();
diff --git a/src/dihedral.cpp b/src/dihedral.cpp
index d6e24c6ef3..8cd66bee1f 100644
--- a/src/dihedral.cpp
+++ b/src/dihedral.cpp
@@ -47,12 +47,16 @@ Dihedral::Dihedral(LAMMPS *lmp) : Pointers(lmp)
   execution_space = Host;
   datamask_read = ALL_MASK;
   datamask_modify = ALL_MASK;
+
+  copymode = 0;
 }
 
 /* ---------------------------------------------------------------------- */
 
 Dihedral::~Dihedral()
 {
+  if (copymode) return;
+
   memory->destroy(eatom);
   memory->destroy(vatom);
 }
diff --git a/src/dihedral.h b/src/dihedral.h
index 5d8c250605..e16c26a629 100644
--- a/src/dihedral.h
+++ b/src/dihedral.h
@@ -35,6 +35,7 @@ class Dihedral : protected Pointers {
   // KOKKOS host/device flag and data masks
   ExecutionSpace execution_space;
   unsigned int datamask_read,datamask_modify;
+  int copymode;
 
   Dihedral(class LAMMPS *);
   virtual ~Dihedral();
diff --git a/src/fix.cpp b/src/fix.cpp
index 60e11de5aa..2866388100 100644
--- a/src/fix.cpp
+++ b/src/fix.cpp
@@ -1,4 +1,4 @@
-/* ----------------------------------------------------------------------
+</* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    http://lammps.sandia.gov, Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
@@ -99,11 +99,11 @@ Fix::Fix(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 
 Fix::~Fix()
 {
-  if (!copymode) {
-    delete [] id;
-    delete [] style;
-    memory->destroy(vatom);
-  }
+  if (copymode) return;
+
+  delete [] id;
+  delete [] style;
+  memory->destroy(vatom);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/improper.cpp b/src/improper.cpp
index 90460d76ce..643e7a63ff 100644
--- a/src/improper.cpp
+++ b/src/improper.cpp
@@ -44,12 +44,16 @@ Improper::Improper(LAMMPS *lmp) : Pointers(lmp)
   execution_space = Host;
   datamask_read = ALL_MASK;
   datamask_modify = ALL_MASK;
+
+  copymode = 0;
 }
 
 /* ---------------------------------------------------------------------- */
 
 Improper::~Improper()
-{
+{ 
+  if (copymode) return;
+
   memory->destroy(eatom);
   memory->destroy(vatom);
 }
diff --git a/src/improper.h b/src/improper.h
index 77c38af766..039da0ab84 100644
--- a/src/improper.h
+++ b/src/improper.h
@@ -35,6 +35,7 @@ class Improper : protected Pointers {
   // KOKKOS host/device flag and data masks
   ExecutionSpace execution_space;
   unsigned int datamask_read,datamask_modify;
+  int copymode;
 
   Improper(class LAMMPS *);
   virtual ~Improper();
diff --git a/src/memory.h b/src/memory.h
index 1cc3b9ccb6..1af77cb771 100644
--- a/src/memory.h
+++ b/src/memory.h
@@ -32,6 +32,8 @@ class Memory : protected Pointers {
   void fail(const char *);
 
   // Kokkos memory allocation functions
+  // could provide a dummy any Kokkos memory function
+  //   called in main LAMMPS even when not built with KOKKOS package
 
 #ifdef LMP_KOKKOS
 #include "memory_kokkos.h"
diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index 8567d74297..53924f2cea 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -154,35 +154,39 @@ Neighbor::Neighbor(LAMMPS *lmp) : Pointers(lmp)
   dihedrallist = NULL;
   maximproper = 0;
   improperlist = NULL;
+
+  copymode = 0;
 }
 
 /* ---------------------------------------------------------------------- */
 
 Neighbor::~Neighbor()
 {
+  if (copymode) return;
+
   memory->destroy(cutneighsq);
   memory->destroy(cutneighghostsq);
   delete [] cuttype;
   delete [] cuttypesq;
   delete [] fixchecklist;
-
+  
   memory->destroy(xhold);
-
+  
   memory->destroy(binhead);
   memory->destroy(bins);
-
+  
   memory->destroy(ex1_type);
   memory->destroy(ex2_type);
   memory->destroy(ex_type);
-
+  
   memory->destroy(ex1_group);
   memory->destroy(ex2_group);
   delete [] ex1_bit;
   delete [] ex2_bit;
-
+  
   memory->destroy(ex_mol_group);
   delete [] ex_mol_bit;
-
+  
   for (int i = 0; i < nlist; i++) delete lists[i];
   delete [] lists;
   delete [] pair_build;
@@ -190,12 +194,12 @@ Neighbor::~Neighbor()
   delete [] blist;
   delete [] glist;
   delete [] slist;
-
+  
   for (int i = 0; i < nrequest; i++) delete requests[i];
   memory->sfree(requests);
   for (int i = 0; i < old_nrequest; i++) delete old_requests[i];
   memory->sfree(old_requests);
-
+  
   memory->destroy(bondlist);
   memory->destroy(anglelist);
   memory->destroy(dihedrallist);
@@ -832,6 +836,11 @@ void Neighbor::init()
 
   // 1st time allocation of topology lists
 
+  if (lmp->kokkos) {
+    init_topology_kokkos();
+    return;
+  }
+
   if (atom->molecular && atom->nbonds && maxbond == 0) {
     if (nprocs == 1) maxbond = atom->nbonds;
     else maxbond = static_cast<int> (LB_FACTOR * atom->nbonds / nprocs);
@@ -1523,11 +1532,8 @@ void Neighbor::build(int topoflag)
   // only for pairwise lists with buildflag set
   // blist is for standard neigh lists, otherwise is a Kokkos list
 
-  for (i = 0; i < nblist; i++) {
-    if (lists[blist[i]])
-      (this->*pair_build[blist[i]])(lists[blist[i]]);
-    else build_kokkos(i);
-  }
+  for (i = 0; i < nblist; i++)
+    (this->*pair_build[blist[i]])(lists[blist[i]]);
 
   if (atom->molecular && topoflag) build_topology();
 }
diff --git a/src/neighbor.h b/src/neighbor.h
index 8f938beeb7..0ebd13efc8 100644
--- a/src/neighbor.h
+++ b/src/neighbor.h
@@ -85,6 +85,8 @@ class Neighbor : protected Pointers {
   bigint memory_usage();
   int exclude_setting();
 
+  int cluster_check;               // 1 if check bond/angle/etc satisfies minimg
+
  protected:
   int me,nprocs;
 
@@ -103,7 +105,6 @@ class Neighbor : protected Pointers {
   double *cuttypesq;               // cuttype squared
 
   double triggersq;                // trigger = build when atom moves this dist
-  int cluster_check;               // 1 if check bond/angle/etc satisfies minimg
 
   double **xhold;                      // atom coords at last neighbor build
   int maxhold;                         // size of xhold array
@@ -189,6 +190,10 @@ class Neighbor : protected Pointers {
   virtual void init_list_grow_kokkos(int) {}
   virtual void build_kokkos(int) {}
   virtual void setup_bins_kokkos(int) {}
+  virtual void init_topology_kokkos() {}
+  virtual void build_topology_kokkos() {}
+
+  int copymode;
 
   // pairwise build functions
 
@@ -382,10 +387,6 @@ The number of nlocal + nghost atoms on a processor
 is limited by the size of a 32-bit integer with 2 bits
 removed for masking 1-2, 1-3, 1-4 neighbors.
 
-E: Trying to build an occasional neighbor list before initialization is completed.
-
-UNDOCUMENTED
-
 E: Domain too large for neighbor bins
 
 The domain has become extremely large so that neighbor bins cannot be
diff --git a/src/pair.cpp b/src/pair.cpp
index 27811567c4..40a8993294 100644
--- a/src/pair.cpp
+++ b/src/pair.cpp
@@ -112,10 +112,10 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp)
 
 Pair::~Pair()
 {
-  if (!copymode) {
-    memory->destroy(eatom);
-    memory->destroy(vatom);
-  }
+  if (copymode) return;
+
+  memory->destroy(eatom);
+  memory->destroy(vatom);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/pair_buck.cpp b/src/pair_buck.cpp
index 5eaadd72c9..24b930af1e 100644
--- a/src/pair_buck.cpp
+++ b/src/pair_buck.cpp
@@ -38,7 +38,9 @@ PairBuck::PairBuck(LAMMPS *lmp) : Pair(lmp)
 
 PairBuck::~PairBuck()
 {
-  if (allocated && !copymode) {
+  if (copymode) return;
+
+  if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
 
diff --git a/src/pair_coul_dsf.cpp b/src/pair_coul_dsf.cpp
index 17b3dfaa71..c765420ea6 100644
--- a/src/pair_coul_dsf.cpp
+++ b/src/pair_coul_dsf.cpp
@@ -52,7 +52,9 @@ PairCoulDSF::PairCoulDSF(LAMMPS *lmp) : Pair(lmp)
 
 PairCoulDSF::~PairCoulDSF()
 {
-  if (allocated && !copymode) {
+  if (copymode) return;
+
+  if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
   }
diff --git a/src/pair_coul_wolf.cpp b/src/pair_coul_wolf.cpp
index 4687a75fc4..5260e4cf68 100644
--- a/src/pair_coul_wolf.cpp
+++ b/src/pair_coul_wolf.cpp
@@ -43,7 +43,9 @@ PairCoulWolf::PairCoulWolf(LAMMPS *lmp) : Pair(lmp)
 
 PairCoulWolf::~PairCoulWolf()
 {
-  if (allocated && !copymode) {
+  if (copymode) return;
+
+  if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
   }
diff --git a/src/special.cpp b/src/special.cpp
index 4a37c3d798..7f863b229e 100644
--- a/src/special.cpp
+++ b/src/special.cpp
@@ -18,6 +18,7 @@
 #include "atom_vec.h"
 #include "force.h"
 #include "comm.h"
+#include "accelerator_kokkos.h"
 #include "memory.h"
 #include "error.h"
 
@@ -572,9 +573,17 @@ void Special::combine()
       fprintf(logfile,"  %d = max # of special neighbors\n",atom->maxspecial);
   }
 
-  memory->destroy(atom->special);
+  if (lmp->kokkos) {
+    AtomKokkos* atomKK = (AtomKokkos*) atom;
+#ifdef LMP_KOKKOS
+    memory->grow_kokkos(atomKK->k_special,atom->special,
+                        atom->nmax,atom->maxspecial,"atom:special");
+#endif
+  } else {
+    memory->destroy(atom->special);
+    memory->create(atom->special,atom->nmax,atom->maxspecial,"atom:special");
+  }
 
-  memory->create(atom->special,atom->nmax,atom->maxspecial,"atom:special");
   atom->avec->grow_reset();
   tagint **special = atom->special;
 
-- 
GitLab


From 7056c8bf11f57abf6e4184a33ceea1eb06d376d7 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 18 Mar 2015 23:36:27 +0000
Subject: [PATCH 362/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13258
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MOLECULE/angle_charmm.cpp      | 2 +-
 src/MOLECULE/angle_charmm.h        | 4 ++--
 src/MOLECULE/angle_harmonic.cpp    | 2 +-
 src/MOLECULE/angle_harmonic.h      | 4 ++--
 src/MOLECULE/bond_fene.cpp         | 2 +-
 src/MOLECULE/bond_fene.h           | 4 ++--
 src/MOLECULE/bond_harmonic.cpp     | 2 +-
 src/MOLECULE/bond_harmonic.h       | 2 +-
 src/MOLECULE/dihedral_charmm.cpp   | 2 +-
 src/MOLECULE/dihedral_charmm.h     | 6 +++---
 src/MOLECULE/dihedral_opls.cpp     | 2 +-
 src/MOLECULE/dihedral_opls.h       | 2 +-
 src/MOLECULE/improper_harmonic.cpp | 2 +-
 src/MOLECULE/improper_harmonic.h   | 4 ++--
 14 files changed, 20 insertions(+), 20 deletions(-)

diff --git a/src/MOLECULE/angle_charmm.cpp b/src/MOLECULE/angle_charmm.cpp
index b6d2978ceb..228ea1c601 100644
--- a/src/MOLECULE/angle_charmm.cpp
+++ b/src/MOLECULE/angle_charmm.cpp
@@ -40,7 +40,7 @@ AngleCharmm::AngleCharmm(LAMMPS *lmp) : Angle(lmp) {}
 
 AngleCharmm::~AngleCharmm()
 {
-  if (allocated) {
+  if (allocated && !copymode) {
     memory->destroy(setflag);
     memory->destroy(k);
     memory->destroy(theta0);
diff --git a/src/MOLECULE/angle_charmm.h b/src/MOLECULE/angle_charmm.h
index 92a00c6b40..738ec69e11 100644
--- a/src/MOLECULE/angle_charmm.h
+++ b/src/MOLECULE/angle_charmm.h
@@ -30,7 +30,7 @@ class AngleCharmm : public Angle {
   AngleCharmm(class LAMMPS *);
   virtual ~AngleCharmm();
   virtual void compute(int, int);
-  void coeff(int, char **);
+  virtual void coeff(int, char **);
   double equilibrium_angle(int);
   void write_restart(FILE *);
   void read_restart(FILE *);
@@ -40,7 +40,7 @@ class AngleCharmm : public Angle {
  protected:
   double *k,*theta0,*k_ub,*r_ub;
 
-  void allocate();
+  virtual void allocate();
 };
 
 }
diff --git a/src/MOLECULE/angle_harmonic.cpp b/src/MOLECULE/angle_harmonic.cpp
index 9bb7adbebc..4fdf42ed49 100644
--- a/src/MOLECULE/angle_harmonic.cpp
+++ b/src/MOLECULE/angle_harmonic.cpp
@@ -36,7 +36,7 @@ AngleHarmonic::AngleHarmonic(LAMMPS *lmp) : Angle(lmp) {}
 
 AngleHarmonic::~AngleHarmonic()
 {
-  if (allocated) {
+  if (allocated && !copymode) {
     memory->destroy(setflag);
     memory->destroy(k);
     memory->destroy(theta0);
diff --git a/src/MOLECULE/angle_harmonic.h b/src/MOLECULE/angle_harmonic.h
index 9c2f5a157d..0731980f44 100644
--- a/src/MOLECULE/angle_harmonic.h
+++ b/src/MOLECULE/angle_harmonic.h
@@ -30,7 +30,7 @@ class AngleHarmonic : public Angle {
   AngleHarmonic(class LAMMPS *);
   virtual ~AngleHarmonic();
   virtual void compute(int, int);
-  void coeff(int, char **);
+  virtual void coeff(int, char **);
   double equilibrium_angle(int);
   void write_restart(FILE *);
   void read_restart(FILE *);
@@ -40,7 +40,7 @@ class AngleHarmonic : public Angle {
  protected:
   double *k,*theta0;
 
-  void allocate();
+  virtual void allocate();
 };
 
 }
diff --git a/src/MOLECULE/bond_fene.cpp b/src/MOLECULE/bond_fene.cpp
index 1554c77195..e72fbaa40a 100644
--- a/src/MOLECULE/bond_fene.cpp
+++ b/src/MOLECULE/bond_fene.cpp
@@ -36,7 +36,7 @@ BondFENE::BondFENE(LAMMPS *lmp) : Bond(lmp)
 
 BondFENE::~BondFENE()
 {
-  if (allocated) {
+  if (allocated && !copymode) {
     memory->destroy(setflag);
     memory->destroy(k);
     memory->destroy(r0);
diff --git a/src/MOLECULE/bond_fene.h b/src/MOLECULE/bond_fene.h
index 3dad4daf43..3ad7fa95fa 100644
--- a/src/MOLECULE/bond_fene.h
+++ b/src/MOLECULE/bond_fene.h
@@ -30,7 +30,7 @@ class BondFENE : public Bond {
   BondFENE(class LAMMPS *);
   virtual ~BondFENE();
   virtual void compute(int, int);
-  void coeff(int, char **);
+  virtual void coeff(int, char **);
   void init_style();
   double equilibrium_distance(int);
   void write_restart(FILE *);
@@ -42,7 +42,7 @@ class BondFENE : public Bond {
   double TWO_1_3;
   double *k,*r0,*epsilon,*sigma;
 
-  void allocate();
+  virtual void allocate();
 };
 
 }
diff --git a/src/MOLECULE/bond_harmonic.cpp b/src/MOLECULE/bond_harmonic.cpp
index aeb50eb928..573e610238 100644
--- a/src/MOLECULE/bond_harmonic.cpp
+++ b/src/MOLECULE/bond_harmonic.cpp
@@ -32,7 +32,7 @@ BondHarmonic::BondHarmonic(LAMMPS *lmp) : Bond(lmp) {}
 
 BondHarmonic::~BondHarmonic()
 {
-  if (allocated) {
+  if (allocated && !copymode) {
     memory->destroy(setflag);
     memory->destroy(k);
     memory->destroy(r0);
diff --git a/src/MOLECULE/bond_harmonic.h b/src/MOLECULE/bond_harmonic.h
index 329d2d307d..4c72352895 100644
--- a/src/MOLECULE/bond_harmonic.h
+++ b/src/MOLECULE/bond_harmonic.h
@@ -40,7 +40,7 @@ class BondHarmonic : public Bond {
  protected:
   double *k,*r0;
 
-  void allocate();
+  virtual void allocate();
 };
 
 }
diff --git a/src/MOLECULE/dihedral_charmm.cpp b/src/MOLECULE/dihedral_charmm.cpp
index a72ae07e1d..5e8fef6442 100644
--- a/src/MOLECULE/dihedral_charmm.cpp
+++ b/src/MOLECULE/dihedral_charmm.cpp
@@ -47,7 +47,7 @@ DihedralCharmm::DihedralCharmm(LAMMPS *lmp) : Dihedral(lmp)
 
 DihedralCharmm::~DihedralCharmm()
 {
-  if (allocated) {
+  if (allocated && !copymode) {
     memory->destroy(setflag);
     memory->destroy(k);
     memory->destroy(multiplicity);
diff --git a/src/MOLECULE/dihedral_charmm.h b/src/MOLECULE/dihedral_charmm.h
index a35d342145..6ebb4f977a 100644
--- a/src/MOLECULE/dihedral_charmm.h
+++ b/src/MOLECULE/dihedral_charmm.h
@@ -30,8 +30,8 @@ class DihedralCharmm : public Dihedral {
   DihedralCharmm(class LAMMPS *);
   virtual ~DihedralCharmm();
   virtual void compute(int, int);
-  void coeff(int, char **);
-  void init_style();
+  virtual void coeff(int, char **);
+  virtual void init_style();
   void write_restart(FILE *);
   void read_restart(FILE *);
   void write_data(FILE *);
@@ -42,7 +42,7 @@ class DihedralCharmm : public Dihedral {
   double **lj14_1,**lj14_2,**lj14_3,**lj14_4;
   int implicit,weightflag;
 
-  void allocate();
+  virtual void allocate();
 };
 
 }
diff --git a/src/MOLECULE/dihedral_opls.cpp b/src/MOLECULE/dihedral_opls.cpp
index f73b85f9b4..b85f0d36f7 100644
--- a/src/MOLECULE/dihedral_opls.cpp
+++ b/src/MOLECULE/dihedral_opls.cpp
@@ -44,7 +44,7 @@ DihedralOPLS::DihedralOPLS(LAMMPS *lmp) : Dihedral(lmp)
 
 DihedralOPLS::~DihedralOPLS()
 {
-  if (allocated) {
+  if (allocated && !copymode) {
     memory->destroy(setflag);
     memory->destroy(k1);
     memory->destroy(k2);
diff --git a/src/MOLECULE/dihedral_opls.h b/src/MOLECULE/dihedral_opls.h
index 238a67cf3c..106dbe2431 100644
--- a/src/MOLECULE/dihedral_opls.h
+++ b/src/MOLECULE/dihedral_opls.h
@@ -38,7 +38,7 @@ class DihedralOPLS : public Dihedral {
  protected:
   double *k1,*k2,*k3,*k4;
 
-  void allocate();
+  virtual void allocate();
 };
 
 }
diff --git a/src/MOLECULE/improper_harmonic.cpp b/src/MOLECULE/improper_harmonic.cpp
index 4a357834a3..c11601347b 100644
--- a/src/MOLECULE/improper_harmonic.cpp
+++ b/src/MOLECULE/improper_harmonic.cpp
@@ -42,7 +42,7 @@ ImproperHarmonic::ImproperHarmonic(LAMMPS *lmp) : Improper(lmp)
 
 ImproperHarmonic::~ImproperHarmonic()
 {
-  if (allocated) {
+  if (allocated && !copymode) {
     memory->destroy(setflag);
     memory->destroy(k);
     memory->destroy(chi);
diff --git a/src/MOLECULE/improper_harmonic.h b/src/MOLECULE/improper_harmonic.h
index 16e9418fc4..c4c606b557 100644
--- a/src/MOLECULE/improper_harmonic.h
+++ b/src/MOLECULE/improper_harmonic.h
@@ -30,7 +30,7 @@ class ImproperHarmonic : public Improper {
   ImproperHarmonic(class LAMMPS *);
   virtual ~ImproperHarmonic();
   virtual void compute(int, int);
-  void coeff(int, char **);
+  virtual void coeff(int, char **);
   void write_restart(FILE *);
   void read_restart(FILE *);
   void write_data(FILE *);
@@ -38,7 +38,7 @@ class ImproperHarmonic : public Improper {
  protected:
   double *k,*chi;
 
-  void allocate();
+  virtual void allocate();
 };
 
 }
-- 
GitLab


From 7b820ec6777627268964f83a1447c8b4dbebc4fb Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 18 Mar 2015 23:36:53 +0000
Subject: [PATCH 363/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13259
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/KOKKOS/Install.sh                    |  16 ++
 src/KOKKOS/atom_vec_angle_kokkos.cpp     |   1 +
 src/KOKKOS/atom_vec_bond_kokkos.cpp      |   1 +
 src/KOKKOS/atom_vec_full_kokkos.cpp      |   9 +-
 src/KOKKOS/atom_vec_molecular_kokkos.cpp |   9 +-
 src/KOKKOS/comm_kokkos.cpp               |   3 +-
 src/KOKKOS/kokkos_type.h                 |   4 +-
 src/KOKKOS/neighbor_kokkos.cpp           | 305 +++++++++++++++++++++--
 src/KOKKOS/neighbor_kokkos.h             |  38 ++-
 9 files changed, 347 insertions(+), 39 deletions(-)

diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh
index bceb82a0b3..102e075124 100644
--- a/src/KOKKOS/Install.sh
+++ b/src/KOKKOS/Install.sh
@@ -29,6 +29,10 @@ touch ../memory.h
 
 # list of files with optional dependcies
 
+action angle_charmm_kokkos.cpp angle_charmm.cpp 
+action angle_charmm_kokkos.h angle_charmm.h
+action angle_harmonic_kokkos.cpp angle_harmonic.cpp 
+action angle_harmonic_kokkos.h angle_harmonic.h 
 action atom_kokkos.cpp
 action atom_kokkos.h
 action atom_vec_angle_kokkos.cpp atom_vec_angle.cpp
@@ -45,20 +49,32 @@ action atom_vec_kokkos.cpp
 action atom_vec_kokkos.h
 action atom_vec_molecular_kokkos.cpp atom_vec_molecular.cpp
 action atom_vec_molecular_kokkos.h atom_vec_molecular.h
+action bond_fene_kokkos.cpp bond_fene.cpp
+action bond_fene_kokkos.h bond_fene.h
+action bond_harmonic_kokkos.cpp bond_harmonic.cpp
+action bond_harmonic_kokkos.h bond_harmonic.h
 action comm_kokkos.cpp
 action comm_kokkos.h
+action dihedral_charmm_kokkos.cpp dihedral_charmm.cpp
+action dihedral_charmm_kokkos.h dihedral_charmm.h
+action dihedral_opls_kokkos.cpp dihedral_opls.cpp
+action dihedral_opls_kokkos.h dihedral_opls.h
 action domain_kokkos.cpp
 action domain_kokkos.h
 action fix_langevin_kokkos.cpp
 action fix_langevin_kokkos.h
 action fix_nve_kokkos.cpp
 action fix_nve_kokkos.h
+action improper_harmonic_kokkos.cpp improper_harmonic.cpp
+action improper_harmonic_kokkos.h improper_harmonic.h
 action kokkos.cpp
 action kokkos.h
 action kokkos_type.h
 action memory_kokkos.h
 action modify_kokkos.cpp
 action modify_kokkos.h
+action neigh_bond_kokkos.cpp
+action neigh_bond_kokkos.h
 action neigh_full_kokkos.h
 action neigh_list_kokkos.cpp
 action neigh_list_kokkos.h
diff --git a/src/KOKKOS/atom_vec_angle_kokkos.cpp b/src/KOKKOS/atom_vec_angle_kokkos.cpp
index e1f73064d7..d78014120f 100644
--- a/src/KOKKOS/atom_vec_angle_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_angle_kokkos.cpp
@@ -1636,6 +1636,7 @@ void AtomVecAngleKokkos::data_atom(double *coord, imageint imagetmp,
 {
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
+  atomKK->modified(Host,ALL_MASK);
 
   h_tag(nlocal) = atoi(values[0]);
   h_molecule(nlocal) = atoi(values[1]);
diff --git a/src/KOKKOS/atom_vec_bond_kokkos.cpp b/src/KOKKOS/atom_vec_bond_kokkos.cpp
index a5ed6163a7..a991c594f3 100644
--- a/src/KOKKOS/atom_vec_bond_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_bond_kokkos.cpp
@@ -1507,6 +1507,7 @@ void AtomVecBondKokkos::data_atom(double *coord, imageint imagetmp,
 {
   int nlocal = atomKK->nlocal;
   if (nlocal == nmax) grow(0);
+  atomKK->modified(Host,ALL_MASK);
 
   h_tag(nlocal) = atoi(values[0]);
   h_molecule(nlocal) = atoi(values[1]);
diff --git a/src/KOKKOS/atom_vec_full_kokkos.cpp b/src/KOKKOS/atom_vec_full_kokkos.cpp
index 6623fa2f25..0d3893432e 100644
--- a/src/KOKKOS/atom_vec_full_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_full_kokkos.cpp
@@ -1970,6 +1970,7 @@ void AtomVecFullKokkos::data_atom(double *coord, imageint imagetmp,
 {
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
+  atomKK->modified(Host,ALL_MASK);
 
   h_tag(nlocal) = atoi(values[0]);
   h_molecule(nlocal) = atoi(values[1]);
@@ -2176,7 +2177,7 @@ void AtomVecFullKokkos::sync(ExecutionSpace space, unsigned int mask)
       atomKK->k_improper_atom1.sync<LMPDeviceType>();
       atomKK->k_improper_atom2.sync<LMPDeviceType>();
       atomKK->k_improper_atom3.sync<LMPDeviceType>();
-      atomKK->k_improper_atom3.sync<LMPDeviceType>();
+      atomKK->k_improper_atom4.sync<LMPDeviceType>();
     }
   } else {
     if (mask & X_MASK) atomKK->k_x.sync<LMPHostType>();
@@ -2218,7 +2219,7 @@ void AtomVecFullKokkos::sync(ExecutionSpace space, unsigned int mask)
       atomKK->k_improper_atom1.sync<LMPHostType>();
       atomKK->k_improper_atom2.sync<LMPHostType>();
       atomKK->k_improper_atom3.sync<LMPHostType>();
-      atomKK->k_improper_atom3.sync<LMPHostType>();
+      atomKK->k_improper_atom4.sync<LMPHostType>();
     }
   }
 }
@@ -2267,7 +2268,7 @@ void AtomVecFullKokkos::modified(ExecutionSpace space, unsigned int mask)
       atomKK->k_improper_atom1.modify<LMPDeviceType>();
       atomKK->k_improper_atom2.modify<LMPDeviceType>();
       atomKK->k_improper_atom3.modify<LMPDeviceType>();
-      atomKK->k_improper_atom3.modify<LMPDeviceType>();
+      atomKK->k_improper_atom4.modify<LMPDeviceType>();
     }
   } else {
     if (mask & X_MASK) atomKK->k_x.modify<LMPHostType>();
@@ -2309,7 +2310,7 @@ void AtomVecFullKokkos::modified(ExecutionSpace space, unsigned int mask)
       atomKK->k_improper_atom1.modify<LMPHostType>();
       atomKK->k_improper_atom2.modify<LMPHostType>();
       atomKK->k_improper_atom3.modify<LMPHostType>();
-      atomKK->k_improper_atom3.modify<LMPHostType>();
+      atomKK->k_improper_atom4.modify<LMPHostType>();
     }
   }
 }
diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.cpp b/src/KOKKOS/atom_vec_molecular_kokkos.cpp
index 7c48b2dc85..256514eb7f 100644
--- a/src/KOKKOS/atom_vec_molecular_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_molecular_kokkos.cpp
@@ -1895,6 +1895,7 @@ void AtomVecMolecularKokkos::data_atom(double *coord, imageint imagetmp,
 {
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
+  atomKK->modified(Host,ALL_MASK);
 
   h_tag(nlocal) = atoi(values[0]);
   h_molecule(nlocal) = atoi(values[1]);
@@ -2094,7 +2095,7 @@ void AtomVecMolecularKokkos::sync(ExecutionSpace space, unsigned int mask)
       atomKK->k_improper_atom1.sync<LMPDeviceType>();
       atomKK->k_improper_atom2.sync<LMPDeviceType>();
       atomKK->k_improper_atom3.sync<LMPDeviceType>();
-      atomKK->k_improper_atom3.sync<LMPDeviceType>();
+      atomKK->k_improper_atom4.sync<LMPDeviceType>();
     }
   } else {
     if (mask & X_MASK) atomKK->k_x.sync<LMPHostType>();
@@ -2135,7 +2136,7 @@ void AtomVecMolecularKokkos::sync(ExecutionSpace space, unsigned int mask)
       atomKK->k_improper_atom1.sync<LMPHostType>();
       atomKK->k_improper_atom2.sync<LMPHostType>();
       atomKK->k_improper_atom3.sync<LMPHostType>();
-      atomKK->k_improper_atom3.sync<LMPHostType>();
+      atomKK->k_improper_atom4.sync<LMPHostType>();
     }
   }
 }
@@ -2183,7 +2184,7 @@ void AtomVecMolecularKokkos::modified(ExecutionSpace space, unsigned int mask)
       atomKK->k_improper_atom1.modify<LMPDeviceType>();
       atomKK->k_improper_atom2.modify<LMPDeviceType>();
       atomKK->k_improper_atom3.modify<LMPDeviceType>();
-      atomKK->k_improper_atom3.modify<LMPDeviceType>();
+      atomKK->k_improper_atom4.modify<LMPDeviceType>();
     }
   } else {
     if (mask & X_MASK) atomKK->k_x.modify<LMPHostType>();
@@ -2224,7 +2225,7 @@ void AtomVecMolecularKokkos::modified(ExecutionSpace space, unsigned int mask)
       atomKK->k_improper_atom1.modify<LMPHostType>();
       atomKK->k_improper_atom2.modify<LMPHostType>();
       atomKK->k_improper_atom3.modify<LMPHostType>();
-      atomKK->k_improper_atom3.modify<LMPHostType>();
+      atomKK->k_improper_atom4.modify<LMPHostType>();
     }
   }
 }
diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp
index 8c3b825acd..bcbf1efc7e 100644
--- a/src/KOKKOS/comm_kokkos.cpp
+++ b/src/KOKKOS/comm_kokkos.cpp
@@ -888,10 +888,11 @@ void CommKokkos::borders_device() {
 
   // reset global->local map
 
-  if (map_style) atom->map_set();
   if (exec_space == Host) k_sendlist.sync<LMPDeviceType>();
   atomKK->modified(exec_space,ALL_MASK);
   DeviceType::fence();
+  atomKK->sync(Host,TAG_MASK);
+  if (map_style) atom->map_set();
 }
 /* ----------------------------------------------------------------------
    realloc the size of the send buffer as needed with BUFFACTOR and bufextra
diff --git a/src/KOKKOS/kokkos_type.h b/src/KOKKOS/kokkos_type.h
index 4f4f5f45c3..ebedfbadcc 100644
--- a/src/KOKKOS/kokkos_type.h
+++ b/src/KOKKOS/kokkos_type.h
@@ -232,7 +232,7 @@ typedef tdual_tagint_1d::t_dev_const_um t_tagint_1d_const_um;
 typedef tdual_tagint_1d::t_dev_const_randomread t_tagint_1d_randomread;
 
 typedef Kokkos::
-  DualView<LAMMPS_NS::tagint**, LMPDeviceType::array_layout, LMPDeviceType>
+  DualView<LAMMPS_NS::tagint**, Kokkos::LayoutRight, LMPDeviceType>
   tdual_tagint_2d;
 typedef tdual_tagint_2d::t_dev t_tagint_2d;
 typedef tdual_tagint_2d::t_dev_const t_tagint_2d_const;
@@ -455,7 +455,7 @@ typedef tdual_tagint_1d::t_host_const_um t_tagint_1d_const_um;
 typedef tdual_tagint_1d::t_host_const_randomread t_tagint_1d_randomread;
 
 typedef Kokkos::
-  DualView<LAMMPS_NS::tagint**, LMPDeviceType::array_layout, LMPDeviceType>
+  DualView<LAMMPS_NS::tagint**, Kokkos::LayoutRight, LMPDeviceType>
   tdual_tagint_2d;
 typedef tdual_tagint_2d::t_host t_tagint_2d;
 typedef tdual_tagint_2d::t_host_const t_tagint_2d_const;
diff --git a/src/KOKKOS/neighbor_kokkos.cpp b/src/KOKKOS/neighbor_kokkos.cpp
index 133ac7cea0..493a5e546e 100644
--- a/src/KOKKOS/neighbor_kokkos.cpp
+++ b/src/KOKKOS/neighbor_kokkos.cpp
@@ -16,6 +16,10 @@
 #include "pair.h"
 #include "neigh_request.h"
 #include "memory.h"
+#include "update.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "kokkos.h"
 
 using namespace LAMMPS_NS;
 
@@ -23,7 +27,8 @@ enum{NSQ,BIN,MULTI};     // also in neigh_list.cpp
 
 /* ---------------------------------------------------------------------- */
 
-NeighborKokkos::NeighborKokkos(LAMMPS *lmp) : Neighbor(lmp)
+NeighborKokkos::NeighborKokkos(LAMMPS *lmp) : Neighbor(lmp), 
+  neighbond_device(lmp),neighbond_host(lmp)
 {
   atoms_per_bin = 16;
 
@@ -35,32 +40,40 @@ NeighborKokkos::NeighborKokkos(LAMMPS *lmp) : Neighbor(lmp)
   lists_device = NULL;
   pair_build_device = NULL;
   stencil_create_device = NULL;
+
+  device_flag = 0;
 }
 
 /* ---------------------------------------------------------------------- */
 
 NeighborKokkos::~NeighborKokkos()
 {
-  memory->destroy_kokkos(k_cutneighsq,cutneighsq);
-  cutneighsq = NULL;
-
-  for (int i = 0; i < nlist_host; i++) delete lists_host[i];
-  delete [] lists_host;
-  for (int i = 0; i < nlist_device; i++) delete lists_device[i];
-  delete [] lists_device;
-
-  delete [] pair_build_device;
-  delete [] pair_build_host;
-
-  memory->destroy_kokkos(k_ex1_type,ex1_type);
-  memory->destroy_kokkos(k_ex2_type,ex2_type);
-  memory->destroy_kokkos(k_ex1_group,ex1_group);
-  memory->destroy_kokkos(k_ex2_group,ex2_group);
-  memory->destroy_kokkos(k_ex_mol_group,ex_mol_group);
-  memory->destroy_kokkos(k_ex1_bit,ex1_bit);
-  memory->destroy_kokkos(k_ex2_bit,ex2_bit);
-  memory->destroy_kokkos(k_ex_mol_bit,ex_mol_bit);
-
+  if (!copymode) {
+    memory->destroy_kokkos(k_cutneighsq,cutneighsq);
+    cutneighsq = NULL;
+    
+    for (int i = 0; i < nlist_host; i++) delete lists_host[i];
+    delete [] lists_host;
+    for (int i = 0; i < nlist_device; i++) delete lists_device[i];
+    delete [] lists_device;
+    
+    delete [] pair_build_device;
+    delete [] pair_build_host;
+    
+    memory->destroy_kokkos(k_ex1_type,ex1_type);
+    memory->destroy_kokkos(k_ex2_type,ex2_type);
+    memory->destroy_kokkos(k_ex1_group,ex1_group);
+    memory->destroy_kokkos(k_ex2_group,ex2_group);
+    memory->destroy_kokkos(k_ex_mol_group,ex_mol_group);
+    memory->destroy_kokkos(k_ex1_bit,ex1_bit);
+    memory->destroy_kokkos(k_ex2_bit,ex2_bit);
+    memory->destroy_kokkos(k_ex_mol_bit,ex_mol_bit);
+    
+    memory->destroy_kokkos(k_bondlist,bondlist);
+    memory->destroy_kokkos(k_anglelist,anglelist);
+    memory->destroy_kokkos(k_dihedrallist,dihedrallist);
+    memory->destroy_kokkos(k_improperlist,improperlist);
+  }
 }
 
 /* ---------------------------------------------------------------------- */
@@ -144,6 +157,11 @@ int NeighborKokkos::init_lists_kokkos()
     }
   }
 
+  // 1st time allocation of xhold
+
+  if (dist_check)
+      xhold = DAT::tdual_x_array("neigh:xhold",maxhold);
+
   // return # of non-Kokkos lists
 
   return nlist;
@@ -270,14 +288,204 @@ void NeighborKokkos::choose_build(int index, NeighRequest *rq)
   Neighbor::choose_build(index,rq);
 }
 
-/* ---------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+   if any atom moved trigger distance (half of neighbor skin) return 1
+   shrink trigger distance if box size has changed
+   conservative shrink procedure:
+     compute distance each of 8 corners of box has moved since last reneighbor
+     reduce skin distance by sum of 2 largest of the 8 values
+     new trigger = 1/2 of reduced skin distance
+   for orthogonal box, only need 2 lo/hi corners
+   for triclinic, need all 8 corners since deformations can displace all 8
+------------------------------------------------------------------------- */
+
+int NeighborKokkos::check_distance()
+{
+  if (nlist_device)
+    check_distance_kokkos<LMPDeviceType>();
+  else
+    check_distance_kokkos<LMPHostType>();
+}
+
+template<class DeviceType>
+int NeighborKokkos::check_distance_kokkos()
+{
+  typedef DeviceType device_type;
+
+  double delx,dely,delz,rsq;
+  double delta,delta1,delta2;
+
+  if (boxcheck) {
+    if (triclinic == 0) {
+      delx = bboxlo[0] - boxlo_hold[0];
+      dely = bboxlo[1] - boxlo_hold[1];
+      delz = bboxlo[2] - boxlo_hold[2];
+      delta1 = sqrt(delx*delx + dely*dely + delz*delz);
+      delx = bboxhi[0] - boxhi_hold[0];
+      dely = bboxhi[1] - boxhi_hold[1];
+      delz = bboxhi[2] - boxhi_hold[2];
+      delta2 = sqrt(delx*delx + dely*dely + delz*delz);
+      delta = 0.5 * (skin - (delta1+delta2));
+      deltasq = delta*delta;
+    } else {
+      domain->box_corners();
+      delta1 = delta2 = 0.0;
+      for (int i = 0; i < 8; i++) {
+        delx = corners[i][0] - corners_hold[i][0];
+        dely = corners[i][1] - corners_hold[i][1];
+        delz = corners[i][2] - corners_hold[i][2];
+        delta = sqrt(delx*delx + dely*dely + delz*delz);
+        if (delta > delta1) delta1 = delta;
+        else if (delta > delta2) delta2 = delta;
+      }
+      delta = 0.5 * (skin - (delta1+delta2));
+      deltasq = delta*delta;
+    }
+  } else deltasq = triggersq;
+
+  atomKK->sync(ExecutionSpaceFromDevice<DeviceType>::space,X_MASK);
+  x = atomKK->k_x;
+  xhold.sync<DeviceType>();
+  int nlocal = atom->nlocal;
+  if (includegroup) nlocal = atom->nfirst;
+
+  int flag = 0;
+  copymode = 1;
+  Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagNeighborCheckDistance<DeviceType> >(0,nlocal),*this,flag);
+  DeviceType::fence();
+  copymode = 0;
+
+  int flagall;
+  MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_MAX,world);
+  if (flagall && ago == MAX(every,delay)) ndanger++;
+  return flagall;
+}
 
-void NeighborKokkos::build_kokkos(int i)
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void NeighborKokkos::operator()(TagNeighborCheckDistance<DeviceType>, const int &i, int &flag) const {
+  typedef DeviceType device_type;
+  const X_FLOAT delx = x.view<DeviceType>()(i,0) - xhold.view<DeviceType>()(i,0);
+  const X_FLOAT dely = x.view<DeviceType>()(i,1) - xhold.view<DeviceType>()(i,1);
+  const X_FLOAT delz = x.view<DeviceType>()(i,2) - xhold.view<DeviceType>()(i,2);
+  const X_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+  if (rsq > deltasq) flag = 1;
+}
+
+/* ----------------------------------------------------------------------
+   build perpetuals neighbor lists
+   called at setup and every few timesteps during run or minimization
+   topology lists also built if topoflag = 1, USER-CUDA calls with topoflag = 0
+------------------------------------------------------------------------- */
+
+
+void NeighborKokkos::build(int topoflag)
 {
-  if (lists_host[blist[i]])
-    (this->*pair_build_host[blist[i]])(lists_host[blist[i]]);
-  else if (lists_device[blist[i]])
-    (this->*pair_build_device[blist[i]])(lists_device[blist[i]]);
+  if (nlist_device)
+    this->template build_kokkos<LMPDeviceType>(topoflag);
+  else
+    this->template build_kokkos<LMPHostType>(topoflag);
+}
+
+template<class DeviceType>
+void NeighborKokkos::build_kokkos(int topoflag)
+{
+  typedef DeviceType device_type;
+
+  int i;
+
+  ago = 0;
+  ncalls++;
+  lastcall = update->ntimestep;
+
+  // store current atom positions and box size if needed
+
+  if (dist_check) {
+    atomKK->sync(ExecutionSpaceFromDevice<DeviceType>::space,X_MASK);
+    x = atomKK->k_x;
+    int nlocal = atom->nlocal;
+    if (includegroup) nlocal = atom->nfirst;
+    if (nlocal > maxhold) {
+      maxhold = atom->nmax;
+      xhold = DAT::tdual_x_array("neigh:xhold",maxhold);
+    }
+    copymode = 1;
+    Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagNeighborXhold<DeviceType> >(0,nlocal),*this);
+    DeviceType::fence();
+    copymode = 0;
+    xhold.modify<DeviceType>();
+    if (boxcheck) {
+      if (triclinic == 0) {
+        boxlo_hold[0] = bboxlo[0];
+        boxlo_hold[1] = bboxlo[1];
+        boxlo_hold[2] = bboxlo[2];
+        boxhi_hold[0] = bboxhi[0];
+        boxhi_hold[1] = bboxhi[1];
+        boxhi_hold[2] = bboxhi[2];
+      } else {
+        domain->box_corners();
+        corners = domain->corners;
+        for (i = 0; i < 8; i++) {
+          corners_hold[i][0] = corners[i][0];
+          corners_hold[i][1] = corners[i][1];
+          corners_hold[i][2] = corners[i][2];
+        }
+      }
+    }
+  }
+
+  // if any lists store neighbors of ghosts:
+  //   invoke grow() if nlocal+nghost exceeds previous list size
+  // else only invoke grow() if nlocal exceeds previous list size
+  // only for lists with growflag set and which are perpetual (glist)
+
+  if (anyghostlist && atom->nlocal+atom->nghost > maxatom) {
+    maxatom = atom->nmax;
+    for (i = 0; i < nglist; i++) lists[glist[i]]->grow(maxatom);
+  } else if (atom->nlocal > maxatom) {
+    maxatom = atom->nmax;
+    for (i = 0; i < nglist; i++) lists[glist[i]]->grow(maxatom);
+  }
+
+  // extend atom bin list if necessary
+
+  if (style != NSQ && atom->nmax > maxbin) {
+    maxbin = atom->nmax;
+    memory->destroy(bins);
+    memory->create(bins,maxbin,"bins");
+  }
+
+  // check that using special bond flags will not overflow neigh lists
+
+  if (atom->nlocal+atom->nghost > NEIGHMASK)
+    error->one(FLERR,"Too many local+ghost atoms for neighbor list");
+
+  // invoke building of pair and molecular topology neighbor lists
+  // only for pairwise lists with buildflag set
+  // blist is for standard neigh lists, otherwise is a Kokkos list
+
+  for (i = 0; i < nblist; i++) {
+    if (lists[blist[i]])
+      (this->*pair_build[blist[i]])(lists[blist[i]]);
+    else {
+      if (lists_host[blist[i]])
+        (this->*pair_build_host[blist[i]])(lists_host[blist[i]]);
+      else if (lists_device[blist[i]])
+        (this->*pair_build_device[blist[i]])(lists_device[blist[i]]);
+    }
+  }
+
+  if (atom->molecular && topoflag)
+    build_topology_kokkos();
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void NeighborKokkos::operator()(TagNeighborXhold<DeviceType>, const int &i) const {
+  typedef DeviceType device_type;
+  xhold.view<DeviceType>()(i,0) = x.view<DeviceType>()(i,0);
+  xhold.view<DeviceType>()(i,1) = x.view<DeviceType>()(i,1);
+  xhold.view<DeviceType>()(i,2) = x.view<DeviceType>()(i,2);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -323,6 +531,49 @@ void NeighborKokkos::modify_mol_group_grow_kokkos(){
   k_ex_mol_group.modify<LMPHostType>();
 }
 
+/* ---------------------------------------------------------------------- */
+
+void NeighborKokkos::init_topology_kokkos() {
+  if (nlist_device) {
+    neighbond_device.init_topology_kk();
+  } else {
+    neighbond_host.init_topology_kk();
+  }
+}
+
+/* ----------------------------------------------------------------------
+   build all topology neighbor lists every few timesteps
+   normally built with pair lists, but USER-CUDA separates them
+------------------------------------------------------------------------- */
+
+void NeighborKokkos::build_topology_kokkos() {
+  if (nlist_device) {
+    neighbond_device.build_topology_kk();
+
+    k_bondlist = neighbond_device.k_bondlist;
+    k_anglelist = neighbond_device.k_anglelist;
+    k_dihedrallist = neighbond_device.k_dihedrallist;
+    k_improperlist = neighbond_device.k_improperlist;
+
+    k_bondlist.modify<LMPDeviceType>();
+    k_anglelist.modify<LMPDeviceType>();
+    k_dihedrallist.modify<LMPDeviceType>();
+    k_improperlist.modify<LMPDeviceType>();
+  } else {
+    neighbond_host.build_topology_kk();
+
+    k_bondlist = neighbond_host.k_bondlist;
+    k_anglelist = neighbond_host.k_anglelist;
+    k_dihedrallist = neighbond_host.k_dihedrallist;
+    k_improperlist = neighbond_host.k_improperlist;
+
+    k_bondlist.modify<LMPHostType>();
+    k_anglelist.modify<LMPHostType>();
+    k_dihedrallist.modify<LMPHostType>();
+    k_improperlist.modify<LMPHostType>();
+  }
+}
+
 // include to trigger instantiation of templated functions
 
 #include "neigh_full_kokkos.h"
diff --git a/src/KOKKOS/neighbor_kokkos.h b/src/KOKKOS/neighbor_kokkos.h
index 03c52dc030..a461c2d0f8 100644
--- a/src/KOKKOS/neighbor_kokkos.h
+++ b/src/KOKKOS/neighbor_kokkos.h
@@ -16,6 +16,7 @@
 
 #include "neighbor.h"
 #include "neigh_list_kokkos.h"
+#include "neigh_bond_kokkos.h"
 #include "kokkos_type.h"
 #include <math.h>
 
@@ -274,8 +275,16 @@ struct NeighborClusterKokkosBuildFunctor {
   }
 };
 
+template<class DeviceType> 
+struct TagNeighborCheckDistance{};
+
+template<class DeviceType> 
+struct TagNeighborXhold{};
+
 class NeighborKokkos : public Neighbor {
  public:
+  typedef int value_type;
+
   class AtomKokkos *atomKK;
 
   int nlist_host;                       // pairwise neighbor lists on Host
@@ -283,10 +292,26 @@ class NeighborKokkos : public Neighbor {
   int nlist_device;                     // pairwise neighbor lists on Device
   NeighListKokkos<LMPDeviceType> **lists_device;
 
+  NeighBondKokkos<LMPHostType> neighbond_host;
+  NeighBondKokkos<LMPDeviceType> neighbond_device;
+
+  DAT::tdual_int_2d k_bondlist;
+  DAT::tdual_int_2d k_anglelist;
+  DAT::tdual_int_2d k_dihedrallist;
+  DAT::tdual_int_2d k_improperlist;
+
   NeighborKokkos(class LAMMPS *);
   ~NeighborKokkos();
   void init();
 
+  template<class DeviceType> 
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagNeighborCheckDistance<DeviceType>, const int&, int&) const;
+
+  template<class DeviceType> 
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagNeighborXhold<DeviceType>, const int&) const;
+
  private:
   int atoms_per_bin;
   DAT::tdual_xfloat_2d k_cutneighsq;
@@ -300,6 +325,12 @@ class NeighborKokkos : public Neighbor {
   DAT::tdual_int_1d k_ex_mol_group;
   DAT::tdual_int_1d k_ex_mol_bit;
 
+  DAT::tdual_x_array x;
+  DAT::tdual_x_array xhold;
+
+  X_FLOAT deltasq;
+  int device_flag;
+
   void init_cutneighsq_kokkos(int);
   int init_lists_kokkos();
   void init_list_flags1_kokkos(int);
@@ -309,11 +340,16 @@ class NeighborKokkos : public Neighbor {
   void init_ex_bit_kokkos();
   void init_ex_mol_bit_kokkos();
   void choose_build(int, NeighRequest *);
-  void build_kokkos(int);
+  virtual int check_distance();
+  template<class DeviceType> int check_distance_kokkos();
+  virtual void build(int);
+  template<class DeviceType> void build_kokkos(int);
   void setup_bins_kokkos(int);
   void modify_ex_type_grow_kokkos();
   void modify_ex_group_grow_kokkos();
   void modify_mol_group_grow_kokkos();
+  void init_topology_kokkos();
+  void build_topology_kokkos();
 
   typedef void (NeighborKokkos::*PairPtrHost)
     (class NeighListKokkos<LMPHostType> *);
-- 
GitLab


From fe59993ac8fd2368d3c5ed2b387180ed67d8928d Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 18 Mar 2015 23:37:17 +0000
Subject: [PATCH 364/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13260
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/KOKKOS/angle_charmm_kokkos.cpp      |  421 ++++++++
 src/KOKKOS/angle_charmm_kokkos.h        |   95 ++
 src/KOKKOS/angle_harmonic_kokkos.cpp    |  391 +++++++
 src/KOKKOS/angle_harmonic_kokkos.h      |   92 ++
 src/KOKKOS/bond_fene_kokkos.cpp         |  385 +++++++
 src/KOKKOS/bond_fene_kokkos.h           |  103 ++
 src/KOKKOS/bond_harmonic_kokkos.cpp     |  323 ++++++
 src/KOKKOS/bond_harmonic_kokkos.h       |   91 ++
 src/KOKKOS/dihedral_charmm_kokkos.cpp   |  745 +++++++++++++
 src/KOKKOS/dihedral_charmm_kokkos.h     |  186 ++++
 src/KOKKOS/dihedral_opls_kokkos.cpp     |  521 +++++++++
 src/KOKKOS/dihedral_opls_kokkos.h       |  101 ++
 src/KOKKOS/improper_harmonic_kokkos.cpp |  472 +++++++++
 src/KOKKOS/improper_harmonic_kokkos.h   |   97 ++
 src/KOKKOS/neigh_bond_kokkos.cpp        | 1284 +++++++++++++++++++++++
 src/KOKKOS/neigh_bond_kokkos.h          |  176 ++++
 16 files changed, 5483 insertions(+)
 create mode 100755 src/KOKKOS/angle_charmm_kokkos.cpp
 create mode 100755 src/KOKKOS/angle_charmm_kokkos.h
 create mode 100755 src/KOKKOS/angle_harmonic_kokkos.cpp
 create mode 100755 src/KOKKOS/angle_harmonic_kokkos.h
 create mode 100755 src/KOKKOS/bond_fene_kokkos.cpp
 create mode 100755 src/KOKKOS/bond_fene_kokkos.h
 create mode 100755 src/KOKKOS/bond_harmonic_kokkos.cpp
 create mode 100755 src/KOKKOS/bond_harmonic_kokkos.h
 create mode 100755 src/KOKKOS/dihedral_charmm_kokkos.cpp
 create mode 100755 src/KOKKOS/dihedral_charmm_kokkos.h
 create mode 100755 src/KOKKOS/dihedral_opls_kokkos.cpp
 create mode 100755 src/KOKKOS/dihedral_opls_kokkos.h
 create mode 100755 src/KOKKOS/improper_harmonic_kokkos.cpp
 create mode 100755 src/KOKKOS/improper_harmonic_kokkos.h
 create mode 100755 src/KOKKOS/neigh_bond_kokkos.cpp
 create mode 100755 src/KOKKOS/neigh_bond_kokkos.h

diff --git a/src/KOKKOS/angle_charmm_kokkos.cpp b/src/KOKKOS/angle_charmm_kokkos.cpp
new file mode 100755
index 0000000000..180cac613d
--- /dev/null
+++ b/src/KOKKOS/angle_charmm_kokkos.cpp
@@ -0,0 +1,421 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdlib.h"
+#include "angle_charmm_kokkos.h"
+#include "atom_kokkos.h"
+#include "neighbor_kokkos.h"
+#include "domain.h"
+#include "comm.h"
+#include "force.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define SMALL 0.001
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+AngleCharmmKokkos<DeviceType>::AngleCharmmKokkos(LAMMPS *lmp) : AngleCharmm(lmp)
+{
+  atomKK = (AtomKokkos *) atom;
+  neighborKK = (NeighborKokkos *) neighbor;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+AngleCharmmKokkos<DeviceType>::~AngleCharmmKokkos()
+{
+  if (!copymode) {
+    memory->destroy_kokkos(k_eatom,eatom);
+    memory->destroy_kokkos(k_vatom,vatom);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void AngleCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = 0;
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memory->destroy_kokkos(k_eatom,eatom);
+    memory->create_kokkos(k_eatom,eatom,maxeatom,"angle:eatom");
+    d_eatom = k_eatom.d_view;
+  }
+  if (vflag_atom) {
+    memory->destroy_kokkos(k_vatom,vatom);
+    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"angle:vatom");
+    d_vatom = k_vatom.d_view;
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  k_k.template sync<DeviceType>();
+  k_theta0.template sync<DeviceType>();
+  k_k_ub.template sync<DeviceType>();
+  k_r_ub.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  neighborKK->k_anglelist.template sync<DeviceType>();
+  anglelist = neighborKK->k_anglelist.view<DeviceType>();
+  int nanglelist = neighborKK->nanglelist;
+  nlocal = atom->nlocal;
+  newton_bond = force->newton_bond;
+
+  copymode = 1;
+
+  // loop over neighbors of my atoms
+
+  EV_FLOAT ev;
+
+  if (evflag) {
+    if (newton_bond) {
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagAngleCharmmCompute<1,1> >(0,nanglelist),*this,ev);
+    } else {
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagAngleCharmmCompute<0,1> >(0,nanglelist),*this,ev);
+    }
+  } else {
+    if (newton_bond) {
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagAngleCharmmCompute<1,0> >(0,nanglelist),*this);
+    } else {
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagAngleCharmmCompute<0,0> >(0,nanglelist),*this);
+    }
+  }
+  DeviceType::fence();
+
+  if (eflag_global) energy += ev.evdwl;
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.template sync<LMPHostType>();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.template sync<LMPHostType>();
+  }
+
+  copymode = 0;
+}
+
+template<class DeviceType>
+template<int NEWTON_BOND, int EVFLAG>
+KOKKOS_INLINE_FUNCTION
+void AngleCharmmKokkos<DeviceType>::operator()(TagAngleCharmmCompute<NEWTON_BOND,EVFLAG>, const int &n, EV_FLOAT& ev) const {
+
+  // The f array is atomic
+  Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_f = f;
+
+  const int i1 = anglelist(n,0);
+  const int i2 = anglelist(n,1);
+  const int i3 = anglelist(n,2);
+  const int type = anglelist(n,3);
+
+  // 1st bond
+
+  const F_FLOAT delx1 = x(i1,0) - x(i2,0);
+  const F_FLOAT dely1 = x(i1,1) - x(i2,1);
+  const F_FLOAT delz1 = x(i1,2) - x(i2,2);
+
+  const F_FLOAT rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1;
+  const F_FLOAT r1 = sqrt(rsq1);
+
+  // 2nd bond
+
+  const F_FLOAT delx2 = x(i3,0) - x(i2,0);
+  const F_FLOAT dely2 = x(i3,1) - x(i2,1);
+  const F_FLOAT delz2 = x(i3,2) - x(i2,2);
+
+  const F_FLOAT rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2;
+  const F_FLOAT r2 = sqrt(rsq2);
+
+  // Urey-Bradley bond
+
+  const F_FLOAT delxUB = x(i3,0) - x(i1,0);
+  const F_FLOAT delyUB = x(i3,1) - x(i1,1);
+  const F_FLOAT delzUB = x(i3,2) - x(i1,2);
+
+  const F_FLOAT rsqUB = delxUB*delxUB + delyUB*delyUB + delzUB*delzUB;
+  const F_FLOAT rUB = sqrt(rsqUB);
+
+  // Urey-Bradley force & energy
+
+  const F_FLOAT dr = rUB - d_r_ub[type];
+  const F_FLOAT rk = d_k_ub[type] * dr;
+
+  F_FLOAT forceUB = 0.0;
+  if (rUB > 0.0) forceUB = -2.0*rk/rUB;
+
+  E_FLOAT eangle = 0.0;
+  if (eflag) eangle = rk*dr;
+
+  // angle (cos and sin)
+
+  F_FLOAT c = delx1*delx2 + dely1*dely2 + delz1*delz2;
+  c /= r1*r2;
+
+  if (c > 1.0) c = 1.0;
+  if (c < -1.0) c = -1.0;
+
+  F_FLOAT s = sqrt(1.0 - c*c);
+  if (s < SMALL) s = SMALL;
+  s = 1.0/s;
+
+  // harmonic force & energy
+
+  const F_FLOAT dtheta = acos(c) - d_theta0[type];
+  const F_FLOAT tk = d_k[type] * dtheta;
+
+  if (eflag) eangle += tk*dtheta;
+
+  const F_FLOAT a = -2.0 * tk * s;
+  const F_FLOAT a11 = a*c / rsq1;
+  const F_FLOAT a12 = -a / (r1*r2);
+  const F_FLOAT a22 = a*c / rsq2;
+
+  F_FLOAT f1[3],f3[3];
+  f1[0] = a11*delx1 + a12*delx2 - delxUB*forceUB;
+  f1[1] = a11*dely1 + a12*dely2 - delyUB*forceUB;
+  f1[2] = a11*delz1 + a12*delz2 - delzUB*forceUB;
+
+  f3[0] = a22*delx2 + a12*delx1 + delxUB*forceUB;
+  f3[1] = a22*dely2 + a12*dely1 + delyUB*forceUB;
+  f3[2] = a22*delz2 + a12*delz1 + delzUB*forceUB;
+
+  // apply force to each of 3 atoms
+
+  if (NEWTON_BOND || i1 < nlocal) {
+    a_f(i1,0) += f1[0];
+    a_f(i1,1) += f1[1];
+    a_f(i1,2) += f1[2];
+  }
+
+  if (NEWTON_BOND || i2 < nlocal) {
+    a_f(i2,0) -= f1[0] + f3[0];
+    a_f(i2,1) -= f1[1] + f3[1];
+    a_f(i2,2) -= f1[2] + f3[2];
+  }
+
+  if (NEWTON_BOND || i3 < nlocal) {
+    a_f(i3,0) += f3[0];
+    a_f(i3,1) += f3[1];
+    a_f(i3,2) += f3[2];
+  }
+
+  if (EVFLAG) ev_tally(ev,i1,i2,i3,eangle,f1,f3,
+                       delx1,dely1,delz1,delx2,dely2,delz2);
+}
+
+template<class DeviceType>
+template<int NEWTON_BOND, int EVFLAG>
+KOKKOS_INLINE_FUNCTION
+void AngleCharmmKokkos<DeviceType>::operator()(TagAngleCharmmCompute<NEWTON_BOND,EVFLAG>, const int &n) const {
+  EV_FLOAT ev;
+  this->template operator()<NEWTON_BOND,EVFLAG>(TagAngleCharmmCompute<NEWTON_BOND,EVFLAG>(), n, ev);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void AngleCharmmKokkos<DeviceType>::allocate()
+{
+  AngleCharmm::allocate();
+
+  int n = atom->nangletypes;
+  k_k = DAT::tdual_ffloat_1d("AngleCharmm::k",n+1);
+  k_theta0 = DAT::tdual_ffloat_1d("AngleCharmm::theta0",n+1);
+  k_k_ub = DAT::tdual_ffloat_1d("AngleCharmm::k_ub",n+1);
+  k_r_ub = DAT::tdual_ffloat_1d("AngleCharmm::r_ub",n+1);
+
+  d_k = k_k.d_view;
+  d_theta0 = k_theta0.d_view;
+  d_k_ub = k_k_ub.d_view;
+  d_r_ub = k_r_ub.d_view;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more types
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void AngleCharmmKokkos<DeviceType>::coeff(int narg, char **arg)
+{
+  AngleCharmm::coeff(narg, arg);
+
+  int n = atom->nangletypes;
+  for (int i = 1; i <= n; i++) {
+    k_k.h_view[i] = k[i];
+    k_theta0.h_view[i] = theta0[i];
+    k_k_ub.h_view[i] = k_ub[i];
+    k_r_ub.h_view[i] = r_ub[i];
+  }
+
+  k_k.template modify<LMPHostType>();
+  k_theta0.template modify<LMPHostType>();
+  k_k_ub.template modify<LMPHostType>();
+  k_r_ub.template modify<LMPHostType>();
+}
+
+/* ----------------------------------------------------------------------
+   tally energy and virial into global and per-atom accumulators
+   virial = r1F1 + r2F2 + r3F3 = (r1-r2) F1 + (r3-r2) F3 = del1*f1 + del2*f3
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+//template<int NEWTON_BOND>
+KOKKOS_INLINE_FUNCTION
+void AngleCharmmKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i, const int j, const int k,
+                     F_FLOAT &eangle, F_FLOAT *f1, F_FLOAT *f3,
+                     const F_FLOAT &delx1, const F_FLOAT &dely1, const F_FLOAT &delz1,
+                     const F_FLOAT &delx2, const F_FLOAT &dely2, const F_FLOAT &delz2) const
+{
+  E_FLOAT eanglethird;
+  F_FLOAT v[6];
+
+  // The eatom and vatom arrays are atomic
+  Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_eatom = k_eatom.view<DeviceType>();
+  Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_vatom = k_vatom.view<DeviceType>();
+
+  if (eflag_either) {
+    if (eflag_global) {
+      if (newton_bond) ev.evdwl += eangle;
+      else {
+        eanglethird = THIRD*eangle;
+
+        if (i < nlocal) ev.evdwl += eanglethird;
+        if (j < nlocal) ev.evdwl += eanglethird;
+        if (k < nlocal) ev.evdwl += eanglethird;
+      }
+    }
+    if (eflag_atom) {
+      eanglethird = THIRD*eangle;
+
+      if (newton_bond || i < nlocal) v_eatom[i] += eanglethird;
+      if (newton_bond || j < nlocal) v_eatom[j] += eanglethird;
+      if (newton_bond || k < nlocal) v_eatom[k] += eanglethird;
+    }
+  }
+
+  if (vflag_either) {
+    v[0] = delx1*f1[0] + delx2*f3[0];
+    v[1] = dely1*f1[1] + dely2*f3[1];
+    v[2] = delz1*f1[2] + delz2*f3[2];
+    v[3] = delx1*f1[1] + delx2*f3[1];
+    v[4] = delx1*f1[2] + delx2*f3[2];
+    v[5] = dely1*f1[2] + dely2*f3[2];
+
+    if (vflag_global) {
+      if (newton_bond) {
+        ev.v[0] += v[0];
+        ev.v[1] += v[1];
+        ev.v[2] += v[2];
+        ev.v[3] += v[3];
+        ev.v[4] += v[4];
+        ev.v[5] += v[5];
+      } else {
+        if (i < nlocal) {
+          ev.v[0] += THIRD*v[0];
+          ev.v[1] += THIRD*v[1];
+          ev.v[2] += THIRD*v[2];
+          ev.v[3] += THIRD*v[3];
+          ev.v[4] += THIRD*v[4];
+          ev.v[5] += THIRD*v[5];
+        }
+        if (j < nlocal) {
+          ev.v[0] += THIRD*v[0];
+          ev.v[1] += THIRD*v[1];
+          ev.v[2] += THIRD*v[2];
+          ev.v[3] += THIRD*v[3];
+          ev.v[4] += THIRD*v[4];
+          ev.v[5] += THIRD*v[5];
+        }
+        if (k < nlocal) {
+          ev.v[0] += THIRD*v[0];
+
+          ev.v[1] += THIRD*v[1];
+          ev.v[2] += THIRD*v[2];
+          ev.v[3] += THIRD*v[3];
+          ev.v[4] += THIRD*v[4];
+          ev.v[5] += THIRD*v[5];
+        }
+      }
+    }
+
+    if (vflag_atom) {
+      if (newton_bond || i < nlocal) {
+        v_vatom(i,0) += THIRD*v[0];
+        v_vatom(i,1) += THIRD*v[1];
+        v_vatom(i,2) += THIRD*v[2];
+        v_vatom(i,3) += THIRD*v[3];
+        v_vatom(i,4) += THIRD*v[4];
+        v_vatom(i,5) += THIRD*v[5];
+      }
+      if (newton_bond || j < nlocal) {
+        v_vatom(j,0) += THIRD*v[0];
+        v_vatom(j,1) += THIRD*v[1];
+        v_vatom(j,2) += THIRD*v[2];
+        v_vatom(j,3) += THIRD*v[3];
+        v_vatom(j,4) += THIRD*v[4];
+        v_vatom(j,5) += THIRD*v[5];
+      }
+      if (newton_bond || k < nlocal) {
+        v_vatom(k,0) += THIRD*v[0];
+        v_vatom(k,1) += THIRD*v[1];
+        v_vatom(k,2) += THIRD*v[2];
+        v_vatom(k,3) += THIRD*v[3];
+        v_vatom(k,4) += THIRD*v[4];
+        v_vatom(k,5) += THIRD*v[5];
+
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template class AngleCharmmKokkos<LMPDeviceType>;
+#ifdef KOKKOS_HAVE_CUDA
+template class AngleCharmmKokkos<LMPHostType>;
+#endif
\ No newline at end of file
diff --git a/src/KOKKOS/angle_charmm_kokkos.h b/src/KOKKOS/angle_charmm_kokkos.h
new file mode 100755
index 0000000000..e97147c258
--- /dev/null
+++ b/src/KOKKOS/angle_charmm_kokkos.h
@@ -0,0 +1,95 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef ANGLE_CLASS
+
+AngleStyle(charmm/kk,AngleCharmmKokkos<LMPDeviceType>)
+AngleStyle(charmm/kk/device,AngleCharmmKokkos<LMPDeviceType>)
+AngleStyle(charmm/kk/host,AngleCharmmKokkos<LMPHostType>)
+
+#else
+
+#ifndef LMP_ANGLE_CHARMM_KOKKOS_H
+#define LMP_ANGLE_CHARMM_KOKKOS_H
+
+#include "angle_charmm.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+template<int NEWTON_BOND, int EVFLAG>
+struct TagAngleCharmmCompute{};
+
+template<class DeviceType>
+class AngleCharmmKokkos : public AngleCharmm {
+ public:
+  typedef DeviceType device_type;
+  typedef EV_FLOAT value_type;
+
+  AngleCharmmKokkos(class LAMMPS *);
+  virtual ~AngleCharmmKokkos();
+  virtual void compute(int, int);
+  virtual void coeff(int, char **);
+
+  template<int NEWTON_BOND, int EVFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagAngleCharmmCompute<NEWTON_BOND,EVFLAG>, const int&, EV_FLOAT&) const;
+
+  template<int NEWTON_BOND, int EVFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagAngleCharmmCompute<NEWTON_BOND,EVFLAG>, const int&) const;
+
+  //template<int NEWTON_BOND>
+  KOKKOS_INLINE_FUNCTION
+  void ev_tally(EV_FLOAT &ev, const int i, const int j, const int k,
+                     F_FLOAT &eangle, F_FLOAT *f1, F_FLOAT *f3,
+                     const F_FLOAT &delx1, const F_FLOAT &dely1, const F_FLOAT &delz1,
+                     const F_FLOAT &delx2, const F_FLOAT &dely2, const F_FLOAT &delz2) const;
+
+ protected:
+  class AtomKokkos *atomKK;
+  class NeighborKokkos *neighborKK;
+ 
+  typename ArrayTypes<DeviceType>::t_x_array_randomread x;
+  typename ArrayTypes<DeviceType>::t_f_array f;
+  typename ArrayTypes<DeviceType>::t_int_2d anglelist;
+
+  DAT::tdual_efloat_1d k_eatom;
+  DAT::tdual_virial_array k_vatom;
+  DAT::t_efloat_1d d_eatom;
+  DAT::t_virial_array d_vatom;
+
+  int nlocal,newton_bond;
+  int eflag,vflag;
+
+  DAT::tdual_ffloat_1d k_k;
+  DAT::tdual_ffloat_1d k_theta0;
+  DAT::tdual_ffloat_1d k_k_ub;
+  DAT::tdual_ffloat_1d k_r_ub;
+
+  DAT::t_ffloat_1d d_k;
+  DAT::t_ffloat_1d d_theta0;
+  DAT::t_ffloat_1d d_k_ub;
+  DAT::t_ffloat_1d d_r_ub;
+
+  virtual void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/KOKKOS/angle_harmonic_kokkos.cpp b/src/KOKKOS/angle_harmonic_kokkos.cpp
new file mode 100755
index 0000000000..dee0e8246d
--- /dev/null
+++ b/src/KOKKOS/angle_harmonic_kokkos.cpp
@@ -0,0 +1,391 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdlib.h"
+#include "angle_harmonic_kokkos.h"
+#include "atom_kokkos.h"
+#include "neighbor_kokkos.h"
+#include "domain.h"
+#include "comm.h"
+#include "force.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define SMALL 0.001
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+AngleHarmonicKokkos<DeviceType>::AngleHarmonicKokkos(LAMMPS *lmp) : AngleHarmonic(lmp)
+{
+  atomKK = (AtomKokkos *) atom;
+  neighborKK = (NeighborKokkos *) neighbor;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+AngleHarmonicKokkos<DeviceType>::~AngleHarmonicKokkos()
+{
+  if (!copymode) {
+    memory->destroy_kokkos(k_eatom,eatom);
+    memory->destroy_kokkos(k_vatom,vatom);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void AngleHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = 0;
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memory->destroy_kokkos(k_eatom,eatom);
+    memory->create_kokkos(k_eatom,eatom,maxeatom,"angle:eatom");
+    d_eatom = k_eatom.d_view;
+  }
+  if (vflag_atom) {
+    memory->destroy_kokkos(k_vatom,vatom);
+    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"angle:vatom");
+    d_vatom = k_vatom.d_view;
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  k_k.template sync<DeviceType>();
+  k_theta0.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  neighborKK->k_anglelist.template sync<DeviceType>();
+  anglelist = neighborKK->k_anglelist.view<DeviceType>();
+  int nanglelist = neighborKK->nanglelist;
+  nlocal = atom->nlocal;
+  newton_bond = force->newton_bond;
+
+  copymode = 1;
+
+  // loop over neighbors of my atoms
+
+  EV_FLOAT ev;
+
+  if (evflag) {
+    if (newton_bond) {
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagAngleHarmonicCompute<1,1> >(0,nanglelist),*this,ev);
+    } else {
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagAngleHarmonicCompute<0,1> >(0,nanglelist),*this,ev);
+    }
+  } else {
+    if (newton_bond) {
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagAngleHarmonicCompute<1,0> >(0,nanglelist),*this);
+    } else {
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagAngleHarmonicCompute<0,0> >(0,nanglelist),*this);
+    }
+  }
+  DeviceType::fence();
+
+  if (eflag_global) energy += ev.evdwl;
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.template sync<LMPHostType>();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.template sync<LMPHostType>();
+  }
+
+  copymode = 0;
+}
+
+template<class DeviceType>
+template<int NEWTON_BOND, int EVFLAG>
+KOKKOS_INLINE_FUNCTION
+void AngleHarmonicKokkos<DeviceType>::operator()(TagAngleHarmonicCompute<NEWTON_BOND,EVFLAG>, const int &n, EV_FLOAT& ev) const {
+
+  // The f array is atomic
+  Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_f = f;
+
+  const int i1 = anglelist(n,0);
+  const int i2 = anglelist(n,1);
+  const int i3 = anglelist(n,2);
+  const int type = anglelist(n,3);
+
+  // 1st bond
+
+  const F_FLOAT delx1 = x(i1,0) - x(i2,0);
+  const F_FLOAT dely1 = x(i1,1) - x(i2,1);
+  const F_FLOAT delz1 = x(i1,2) - x(i2,2);
+
+  const F_FLOAT rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1;
+  const F_FLOAT r1 = sqrt(rsq1);
+
+  // 2nd bond
+
+  const F_FLOAT delx2 = x(i3,0) - x(i2,0);
+  const F_FLOAT dely2 = x(i3,1) - x(i2,1);
+  const F_FLOAT delz2 = x(i3,2) - x(i2,2);
+
+  const F_FLOAT rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2;
+  const F_FLOAT r2 = sqrt(rsq2);
+
+  // angle (cos and sin)
+
+  F_FLOAT c = delx1*delx2 + dely1*dely2 + delz1*delz2;
+  c /= r1*r2;
+
+  if (c > 1.0) c = 1.0;
+  if (c < -1.0) c = -1.0;
+
+  F_FLOAT s = sqrt(1.0 - c*c);
+  if (s < SMALL) s = SMALL;
+  s = 1.0/s;
+
+  // force & energy
+
+  const F_FLOAT dtheta = acos(c) - d_theta0[type];
+  const F_FLOAT tk = d_k[type] * dtheta;
+
+  F_FLOAT eangle = 0.0;
+  if (eflag) eangle = tk*dtheta;
+
+  const F_FLOAT a = -2.0 * tk * s;
+  const F_FLOAT a11 = a*c / rsq1;
+  const F_FLOAT a12 = -a / (r1*r2);
+  const F_FLOAT a22 = a*c / rsq2;
+
+  F_FLOAT f1[3],f3[3];
+  f1[0] = a11*delx1 + a12*delx2;
+  f1[1] = a11*dely1 + a12*dely2;
+  f1[2] = a11*delz1 + a12*delz2;
+  f3[0] = a22*delx2 + a12*delx1;
+  f3[1] = a22*dely2 + a12*dely1;
+  f3[2] = a22*delz2 + a12*delz1;
+
+  // apply force to each of 3 atoms
+
+  if (NEWTON_BOND || i1 < nlocal) {
+    a_f(i1,0) += f1[0];
+    a_f(i1,1) += f1[1];
+    a_f(i1,2) += f1[2];
+  }
+
+  if (NEWTON_BOND || i2 < nlocal) {
+    a_f(i2,0) -= f1[0] + f3[0];
+    a_f(i2,1) -= f1[1] + f3[1];
+    a_f(i2,2) -= f1[2] + f3[2];
+  }
+
+  if (NEWTON_BOND || i3 < nlocal) {
+    a_f(i3,0) += f3[0];
+    a_f(i3,1) += f3[1];
+    a_f(i3,2) += f3[2];
+  }
+
+  if (EVFLAG) ev_tally(ev,i1,i2,i3,eangle,f1,f3,
+                       delx1,dely1,delz1,delx2,dely2,delz2);
+}
+
+template<class DeviceType>
+template<int NEWTON_BOND, int EVFLAG>
+KOKKOS_INLINE_FUNCTION
+void AngleHarmonicKokkos<DeviceType>::operator()(TagAngleHarmonicCompute<NEWTON_BOND,EVFLAG>, const int &n) const {
+  EV_FLOAT ev;
+  this->template operator()<NEWTON_BOND,EVFLAG>(TagAngleHarmonicCompute<NEWTON_BOND,EVFLAG>(), n, ev);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void AngleHarmonicKokkos<DeviceType>::allocate()
+{
+  AngleHarmonic::allocate();
+
+  int n = atom->nangletypes;
+  k_k = DAT::tdual_ffloat_1d("AngleHarmonic::k",n+1);
+  k_theta0 = DAT::tdual_ffloat_1d("AngleHarmonic::theta0",n+1);
+
+  d_k = k_k.d_view;
+  d_theta0 = k_theta0.d_view;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more types
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void AngleHarmonicKokkos<DeviceType>::coeff(int narg, char **arg)
+{
+  AngleHarmonic::coeff(narg, arg);
+
+  int n = atom->nangletypes;
+  for (int i = 1; i <= n; i++) {
+    k_k.h_view[i] = k[i];
+    k_theta0.h_view[i] = theta0[i];
+  }
+
+  k_k.template modify<LMPHostType>();
+  k_theta0.template modify<LMPHostType>();
+}
+
+/* ----------------------------------------------------------------------
+   tally energy and virial into global and per-atom accumulators
+   virial = r1F1 + r2F2 + r3F3 = (r1-r2) F1 + (r3-r2) F3 = del1*f1 + del2*f3
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+//template<int NEWTON_BOND>
+KOKKOS_INLINE_FUNCTION
+void AngleHarmonicKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i, const int j, const int k,
+                     F_FLOAT &eangle, F_FLOAT *f1, F_FLOAT *f3,
+                     const F_FLOAT &delx1, const F_FLOAT &dely1, const F_FLOAT &delz1,
+                     const F_FLOAT &delx2, const F_FLOAT &dely2, const F_FLOAT &delz2) const
+{
+  E_FLOAT eanglethird;
+  F_FLOAT v[6];
+
+  // The eatom and vatom arrays are atomic
+  Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_eatom = k_eatom.view<DeviceType>();
+  Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_vatom = k_vatom.view<DeviceType>();
+
+  if (eflag_either) {
+    if (eflag_global) {
+      if (newton_bond) ev.evdwl += eangle;
+      else {
+        eanglethird = THIRD*eangle;
+
+        if (i < nlocal) ev.evdwl += eanglethird;
+        if (j < nlocal) ev.evdwl += eanglethird;
+        if (k < nlocal) ev.evdwl += eanglethird;
+      }
+    }
+    if (eflag_atom) {
+      eanglethird = THIRD*eangle;
+
+      if (newton_bond || i < nlocal) v_eatom[i] += eanglethird;
+      if (newton_bond || j < nlocal) v_eatom[j] += eanglethird;
+      if (newton_bond || k < nlocal) v_eatom[k] += eanglethird;
+    }
+  }
+
+  if (vflag_either) {
+    v[0] = delx1*f1[0] + delx2*f3[0];
+    v[1] = dely1*f1[1] + dely2*f3[1];
+    v[2] = delz1*f1[2] + delz2*f3[2];
+    v[3] = delx1*f1[1] + delx2*f3[1];
+    v[4] = delx1*f1[2] + delx2*f3[2];
+    v[5] = dely1*f1[2] + dely2*f3[2];
+
+    if (vflag_global) {
+      if (newton_bond) {
+        ev.v[0] += v[0];
+        ev.v[1] += v[1];
+        ev.v[2] += v[2];
+        ev.v[3] += v[3];
+        ev.v[4] += v[4];
+        ev.v[5] += v[5];
+      } else {
+        if (i < nlocal) {
+          ev.v[0] += THIRD*v[0];
+          ev.v[1] += THIRD*v[1];
+          ev.v[2] += THIRD*v[2];
+          ev.v[3] += THIRD*v[3];
+          ev.v[4] += THIRD*v[4];
+          ev.v[5] += THIRD*v[5];
+        }
+        if (j < nlocal) {
+          ev.v[0] += THIRD*v[0];
+          ev.v[1] += THIRD*v[1];
+          ev.v[2] += THIRD*v[2];
+          ev.v[3] += THIRD*v[3];
+          ev.v[4] += THIRD*v[4];
+          ev.v[5] += THIRD*v[5];
+        }
+        if (k < nlocal) {
+          ev.v[0] += THIRD*v[0];
+
+          ev.v[1] += THIRD*v[1];
+          ev.v[2] += THIRD*v[2];
+          ev.v[3] += THIRD*v[3];
+          ev.v[4] += THIRD*v[4];
+          ev.v[5] += THIRD*v[5];
+        }
+      }
+    }
+
+    if (vflag_atom) {
+      if (newton_bond || i < nlocal) {
+        v_vatom(i,0) += THIRD*v[0];
+        v_vatom(i,1) += THIRD*v[1];
+        v_vatom(i,2) += THIRD*v[2];
+        v_vatom(i,3) += THIRD*v[3];
+        v_vatom(i,4) += THIRD*v[4];
+        v_vatom(i,5) += THIRD*v[5];
+      }
+      if (newton_bond || j < nlocal) {
+        v_vatom(j,0) += THIRD*v[0];
+        v_vatom(j,1) += THIRD*v[1];
+        v_vatom(j,2) += THIRD*v[2];
+        v_vatom(j,3) += THIRD*v[3];
+        v_vatom(j,4) += THIRD*v[4];
+        v_vatom(j,5) += THIRD*v[5];
+      }
+      if (newton_bond || k < nlocal) {
+        v_vatom(k,0) += THIRD*v[0];
+        v_vatom(k,1) += THIRD*v[1];
+        v_vatom(k,2) += THIRD*v[2];
+        v_vatom(k,3) += THIRD*v[3];
+        v_vatom(k,4) += THIRD*v[4];
+        v_vatom(k,5) += THIRD*v[5];
+
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template class AngleHarmonicKokkos<LMPDeviceType>;
+#ifdef KOKKOS_HAVE_CUDA
+template class AngleHarmonicKokkos<LMPHostType>;
+#endif
\ No newline at end of file
diff --git a/src/KOKKOS/angle_harmonic_kokkos.h b/src/KOKKOS/angle_harmonic_kokkos.h
new file mode 100755
index 0000000000..a1b152bcb4
--- /dev/null
+++ b/src/KOKKOS/angle_harmonic_kokkos.h
@@ -0,0 +1,92 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef ANGLE_CLASS
+
+AngleStyle(harmonic/kk,AngleHarmonicKokkos<LMPDeviceType>)
+AngleStyle(harmonic/kk/device,AngleHarmonicKokkos<LMPDeviceType>)
+AngleStyle(harmonic/kk/host,AngleHarmonicKokkos<LMPHostType>)
+
+#else
+
+#ifndef LMP_ANGLE_HARMONIC_KOKKOS_H
+#define LMP_ANGLE_HARMONIC_KOKKOS_H
+
+#include "angle_harmonic.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+template<int NEWTON_BOND, int EVFLAG>
+struct TagAngleHarmonicCompute{};
+
+template<class DeviceType>
+class AngleHarmonicKokkos : public AngleHarmonic {
+
+ public:
+  typedef DeviceType device_type;
+  typedef EV_FLOAT value_type;
+
+  AngleHarmonicKokkos(class LAMMPS *);
+  virtual ~AngleHarmonicKokkos();
+  virtual void compute(int, int);
+  virtual void coeff(int, char **);
+
+  template<int NEWTON_BOND, int EVFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagAngleHarmonicCompute<NEWTON_BOND,EVFLAG>, const int&, EV_FLOAT&) const;
+
+  template<int NEWTON_BOND, int EVFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagAngleHarmonicCompute<NEWTON_BOND,EVFLAG>, const int&) const;
+
+  //template<int NEWTON_BOND>
+  KOKKOS_INLINE_FUNCTION
+  void ev_tally(EV_FLOAT &ev, const int i, const int j, const int k,
+                     F_FLOAT &eangle, F_FLOAT *f1, F_FLOAT *f3,
+                     const F_FLOAT &delx1, const F_FLOAT &dely1, const F_FLOAT &delz1,
+                     const F_FLOAT &delx2, const F_FLOAT &dely2, const F_FLOAT &delz2) const;
+
+ protected:
+  class AtomKokkos *atomKK;
+  class NeighborKokkos *neighborKK;
+ 
+  typename ArrayTypes<DeviceType>::t_x_array_randomread x;
+  typename ArrayTypes<DeviceType>::t_f_array f;
+  typename ArrayTypes<DeviceType>::t_int_2d anglelist;
+
+  DAT::tdual_efloat_1d k_eatom;
+  DAT::tdual_virial_array k_vatom;
+  DAT::t_efloat_1d d_eatom;
+  DAT::t_virial_array d_vatom;
+
+  int nlocal,newton_bond;
+  int eflag,vflag;
+
+  DAT::tdual_ffloat_1d k_k;
+  DAT::tdual_ffloat_1d k_theta0;
+
+  DAT::t_ffloat_1d d_k;
+  DAT::t_ffloat_1d d_theta0;
+
+  virtual void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/KOKKOS/bond_fene_kokkos.cpp b/src/KOKKOS/bond_fene_kokkos.cpp
new file mode 100755
index 0000000000..a0543fd8a8
--- /dev/null
+++ b/src/KOKKOS/bond_fene_kokkos.cpp
@@ -0,0 +1,385 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdlib.h"
+#include "bond_fene_kokkos.h"
+#include "atom_kokkos.h"
+#include "neighbor_kokkos.h"
+#include "domain.h"
+#include "comm.h"
+#include "force.h"
+#include "memory.h"
+#include "error.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+BondFENEKokkos<DeviceType>::BondFENEKokkos(LAMMPS *lmp) : BondFENE(lmp)
+{
+  atomKK = (AtomKokkos *) atom;
+  neighborKK = (NeighborKokkos *) neighbor;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+
+  k_warning_flag = DAT::tdual_int_scalar("Bond:warning_flag");
+  d_warning_flag = k_warning_flag.view<DeviceType>();
+  h_warning_flag = k_warning_flag.h_view;
+
+  k_error_flag = DAT::tdual_int_scalar("Bond:error_flag");
+  d_error_flag = k_error_flag.view<DeviceType>();
+  h_error_flag = k_error_flag.h_view;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+BondFENEKokkos<DeviceType>::~BondFENEKokkos()
+{
+  if (!copymode) {
+    memory->destroy_kokkos(k_eatom,eatom);
+    memory->destroy_kokkos(k_vatom,vatom);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void BondFENEKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = 0;
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memory->destroy_kokkos(k_eatom,eatom);
+    memory->create_kokkos(k_eatom,eatom,maxeatom,"bond:eatom");
+    d_eatom = k_eatom.d_view;
+  }
+  if (vflag_atom) {
+    memory->destroy_kokkos(k_vatom,vatom);
+    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"bond:vatom");
+    d_vatom = k_vatom.d_view;
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  k_k.template sync<DeviceType>();
+  k_r0.template sync<DeviceType>();
+  k_epsilon.template sync<DeviceType>();
+  k_sigma.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  neighborKK->k_bondlist.template sync<DeviceType>();
+  bondlist = neighborKK->k_bondlist.view<DeviceType>();
+  int nbondlist = neighborKK->nbondlist;
+  nlocal = atom->nlocal;
+  newton_bond = force->newton_bond;
+
+  h_warning_flag() = 0;
+  k_warning_flag.template modify<LMPHostType>();
+  k_warning_flag.template sync<DeviceType>();
+
+  h_error_flag() = 0;
+  k_error_flag.template modify<LMPHostType>();
+  k_error_flag.template sync<DeviceType>();
+
+  copymode = 1;
+
+  // loop over neighbors of my atoms
+
+  EV_FLOAT ev;
+
+  if (evflag) {
+    if (newton_bond) {
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagBondFENECompute<1,1> >(0,nbondlist),*this,ev);
+    } else {
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagBondFENECompute<0,1> >(0,nbondlist),*this,ev);
+    }
+  } else {
+    if (newton_bond) {
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagBondFENECompute<1,0> >(0,nbondlist),*this);
+    } else {
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagBondFENECompute<0,0> >(0,nbondlist),*this);
+    }
+  }
+  DeviceType::fence();
+
+  k_warning_flag.template modify<DeviceType>();
+  k_warning_flag.template sync<LMPHostType>();
+  if (h_warning_flag())
+    error->warning(FLERR,"FENE bond too long",0);
+
+  k_error_flag.template modify<DeviceType>();
+  k_error_flag.template sync<LMPHostType>();
+  if (h_error_flag())
+    error->one(FLERR,"Bad FENE bond");
+
+  if (eflag_global) energy += ev.evdwl;
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.template sync<LMPHostType>();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.template sync<LMPHostType>();
+  }
+
+  copymode = 0;
+}
+
+template<class DeviceType>
+template<int NEWTON_BOND, int EVFLAG>
+KOKKOS_INLINE_FUNCTION
+void BondFENEKokkos<DeviceType>::operator()(TagBondFENECompute<NEWTON_BOND,EVFLAG>, const int &n, EV_FLOAT& ev) const {
+
+  if (d_error_flag()) return;
+
+  // The f array is atomic
+  Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_f = f;
+
+  const int i1 = bondlist(n,0);
+  const int i2 = bondlist(n,1);
+  const int type = bondlist(n,2);
+
+  const F_FLOAT delx = x(i1,0) - x(i2,0);
+  const F_FLOAT dely = x(i1,1) - x(i2,1);
+  const F_FLOAT delz = x(i1,2) - x(i2,2);
+
+  // force from log term
+
+  const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+  const F_FLOAT r0sq = d_r0[type] * d_r0[type];
+  F_FLOAT rlogarg = 1.0 - rsq/r0sq;
+
+  // if r -> r0, then rlogarg < 0.0 which is an error
+  // issue a warning and reset rlogarg = epsilon
+  // if r > 2*r0 something serious is wrong, abort
+
+  if (rlogarg < 0.1) {
+    if (!d_warning_flag())
+      Kokkos::atomic_fetch_add(&d_warning_flag(),1);
+    if (rlogarg <= -3.0 && !d_error_flag())
+      Kokkos::atomic_fetch_add(&d_error_flag(),1);
+    rlogarg = 0.1;
+  }
+
+  F_FLOAT fbond = -d_k[type]/rlogarg;
+
+  // force from LJ term
+
+  F_FLOAT sr6 = 0.0;
+  if (rsq < TWO_1_3*d_sigma[type]*d_sigma[type]) {
+    const F_FLOAT sr2 = d_sigma[type]*d_sigma[type]/rsq;
+    sr6 = sr2*sr2*sr2;
+    fbond += 48.0*d_epsilon[type]*sr6*(sr6-0.5)/rsq;
+  }
+
+  // energy
+
+  F_FLOAT ebond = 0.0;
+  if (eflag) {
+    ebond = -0.5 * d_k[type]*r0sq*log(rlogarg);
+    if (rsq < TWO_1_3*d_sigma[type]*d_sigma[type])
+      ebond += 4.0*d_epsilon[type]*sr6*(sr6-1.0) + d_epsilon[type];
+  }
+
+  // apply force to each of 2 atoms
+
+  if (NEWTON_BOND || i1 < nlocal) {
+    a_f(i1,0) += delx*fbond;
+    a_f(i1,1) += dely*fbond;
+    a_f(i1,2) += delz*fbond;
+  }
+
+  if (NEWTON_BOND || i2 < nlocal) {
+    a_f(i2,0) -= delx*fbond;
+    a_f(i2,1) -= dely*fbond;
+    a_f(i2,2) -= delz*fbond;
+  }
+
+  if (EVFLAG) ev_tally(ev,i1,i2,ebond,fbond,delx,dely,delz);
+}
+
+template<class DeviceType>
+template<int NEWTON_BOND, int EVFLAG>
+KOKKOS_INLINE_FUNCTION
+void BondFENEKokkos<DeviceType>::operator()(TagBondFENECompute<NEWTON_BOND,EVFLAG>, const int &n) const {
+  EV_FLOAT ev;
+  this->template operator()<NEWTON_BOND,EVFLAG>(TagBondFENECompute<NEWTON_BOND,EVFLAG>(), n, ev);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void BondFENEKokkos<DeviceType>::allocate()
+{
+  BondFENE::allocate();
+
+  int n = atom->nbondtypes;
+  k_k = DAT::tdual_ffloat_1d("BondFene::k",n+1);
+  k_r0 = DAT::tdual_ffloat_1d("BondFene::r0",n+1);
+  k_epsilon = DAT::tdual_ffloat_1d("BondFene::epsilon",n+1);
+  k_sigma = DAT::tdual_ffloat_1d("BondFene::sigma",n+1);
+
+  d_k = k_k.d_view;
+  d_r0 = k_r0.d_view;
+  d_epsilon = k_epsilon.d_view;
+  d_sigma = k_sigma.d_view;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one type
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void BondFENEKokkos<DeviceType>::coeff(int narg, char **arg)
+{
+  BondFENE::coeff(narg, arg);
+
+  int n = atom->nbondtypes;
+  for (int i = 1; i <= n; i++) {
+    k_k.h_view[i] = k[i];
+    k_r0.h_view[i] = r0[i];
+    k_epsilon.h_view[i] = epsilon[i];
+    k_sigma.h_view[i] = sigma[i];
+  }
+
+  k_k.template modify<LMPHostType>();
+  k_r0.template modify<LMPHostType>();
+  k_epsilon.template modify<LMPHostType>();
+  k_sigma.template modify<LMPHostType>();
+}
+
+/* ----------------------------------------------------------------------
+   tally energy and virial into global and per-atom accumulators
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+//template<int NEWTON_BOND>
+KOKKOS_INLINE_FUNCTION
+void BondFENEKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const int &j,
+      const F_FLOAT &ebond, const F_FLOAT &fbond, const F_FLOAT &delx,
+                const F_FLOAT &dely, const F_FLOAT &delz) const
+{
+  E_FLOAT ebondhalf;
+  F_FLOAT v[6];
+
+  // The eatom and vatom arrays are atomic
+  Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_eatom = k_eatom.view<DeviceType>();
+  Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_vatom = k_vatom.view<DeviceType>();
+
+  if (eflag_either) {
+    if (eflag_global) {
+      if (newton_bond) ev.evdwl += ebond;
+      else {
+        ebondhalf = 0.5*ebond;
+        if (i < nlocal) ev.evdwl += ebondhalf;
+        if (j < nlocal) ev.evdwl += ebondhalf;
+      }
+    }
+    if (eflag_atom) {
+      ebondhalf = 0.5*ebond;
+      if (newton_bond || i < nlocal) v_eatom[i] += ebondhalf;
+      if (newton_bond || j < nlocal) v_eatom[j] += ebondhalf;
+    }
+  }
+
+  if (vflag_either) {
+    v[0] = delx*delx*fbond;
+    v[1] = dely*dely*fbond;
+    v[2] = delz*delz*fbond;
+    v[3] = delx*dely*fbond;
+    v[4] = delx*delz*fbond;
+    v[5] = dely*delz*fbond;
+
+    if (vflag_global) {
+      if (newton_bond) {
+        ev.v[0] += v[0];
+        ev.v[1] += v[1];
+        ev.v[2] += v[2];
+        ev.v[3] += v[3];
+        ev.v[4] += v[4];
+        ev.v[5] += v[5];
+      } else {
+        if (i < nlocal) {
+          ev.v[0] += 0.5*v[0];
+          ev.v[1] += 0.5*v[1];
+          ev.v[2] += 0.5*v[2];
+          ev.v[3] += 0.5*v[3];
+          ev.v[4] += 0.5*v[4];
+          ev.v[5] += 0.5*v[5];
+        }
+        if (j < nlocal) {
+          ev.v[0] += 0.5*v[0];
+          ev.v[1] += 0.5*v[1];
+          ev.v[2] += 0.5*v[2];
+          ev.v[3] += 0.5*v[3];
+          ev.v[4] += 0.5*v[4];
+          ev.v[5] += 0.5*v[5];
+        }
+      }
+    }
+
+    if (vflag_atom) {
+      if (newton_bond || i < nlocal) {
+        v_vatom(i,0) += 0.5*v[0];
+        v_vatom(i,1) += 0.5*v[1];
+        v_vatom(i,2) += 0.5*v[2];
+        v_vatom(i,3) += 0.5*v[3];
+        v_vatom(i,4) += 0.5*v[4];
+        v_vatom(i,5) += 0.5*v[5];
+      }
+      if (newton_bond || j < nlocal) {
+        v_vatom(j,0) += 0.5*v[0];
+        v_vatom(j,1) += 0.5*v[1];
+        v_vatom(j,2) += 0.5*v[2];
+        v_vatom(j,3) += 0.5*v[3];
+        v_vatom(j,4) += 0.5*v[4];
+        v_vatom(j,5) += 0.5*v[5];
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template class BondFENEKokkos<LMPDeviceType>;
+#ifdef KOKKOS_HAVE_CUDA
+template class BondFENEKokkos<LMPHostType>;
+#endif
\ No newline at end of file
diff --git a/src/KOKKOS/bond_fene_kokkos.h b/src/KOKKOS/bond_fene_kokkos.h
new file mode 100755
index 0000000000..fae5a373ab
--- /dev/null
+++ b/src/KOKKOS/bond_fene_kokkos.h
@@ -0,0 +1,103 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef BOND_CLASS
+
+BondStyle(fene/kk,BondFENEKokkos<LMPDeviceType>)
+BondStyle(fene/kk/device,BondFENEKokkos<LMPDeviceType>)
+BondStyle(fene/kk/host,BondFENEKokkos<LMPHostType>)
+
+#else
+
+#ifndef LMP_BOND_FENE_KOKKOS_H
+#define LMP_BOND_FENE_KOKKOS_H
+
+#include "bond_fene.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+template<int NEWTON_BOND, int EVFLAG>
+struct TagBondFENECompute{};
+
+template<class DeviceType>
+class BondFENEKokkos : public BondFENE {
+ public:
+  typedef DeviceType device_type;
+  typedef EV_FLOAT value_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  BondFENEKokkos(class LAMMPS *);
+  virtual ~BondFENEKokkos();
+  virtual void compute(int, int);
+  virtual void coeff(int, char **);
+
+  template<int NEWTON_BOND, int EVFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagBondFENECompute<NEWTON_BOND,EVFLAG>, const int&, EV_FLOAT&) const;
+
+  template<int NEWTON_BOND, int EVFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagBondFENECompute<NEWTON_BOND,EVFLAG>, const int&) const;
+
+  //template<int NEWTON_BOND>
+  KOKKOS_INLINE_FUNCTION
+  void ev_tally(EV_FLOAT &ev, const int &i, const int &j,
+      const F_FLOAT &ebond, const F_FLOAT &fbond, const F_FLOAT &delx,
+                  const F_FLOAT &dely, const F_FLOAT &delz) const;
+
+ protected:
+  class AtomKokkos *atomKK;
+  class NeighborKokkos *neighborKK;
+ 
+  typename ArrayTypes<DeviceType>::t_x_array_randomread x;
+  typename ArrayTypes<DeviceType>::t_f_array f;
+  typename ArrayTypes<DeviceType>::t_int_2d bondlist;
+
+  DAT::tdual_efloat_1d k_eatom;
+  DAT::tdual_virial_array k_vatom;
+  DAT::t_efloat_1d d_eatom;
+  DAT::t_virial_array d_vatom;
+
+  DAT::tdual_int_scalar k_warning_flag;
+  typename AT::t_int_scalar d_warning_flag;
+  HAT::t_int_scalar h_warning_flag;
+
+  DAT::tdual_int_scalar k_error_flag;
+  typename AT::t_int_scalar d_error_flag;
+  HAT::t_int_scalar h_error_flag;
+
+  int nlocal,newton_bond;
+  int eflag,vflag;
+
+  DAT::tdual_ffloat_1d k_k;
+  DAT::tdual_ffloat_1d k_r0;
+  DAT::tdual_ffloat_1d k_epsilon;
+  DAT::tdual_ffloat_1d k_sigma;
+
+  DAT::t_ffloat_1d d_k;
+  DAT::t_ffloat_1d d_r0;
+  DAT::t_ffloat_1d d_epsilon;
+  DAT::t_ffloat_1d d_sigma;
+
+  virtual void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/KOKKOS/bond_harmonic_kokkos.cpp b/src/KOKKOS/bond_harmonic_kokkos.cpp
new file mode 100755
index 0000000000..f90df92fb3
--- /dev/null
+++ b/src/KOKKOS/bond_harmonic_kokkos.cpp
@@ -0,0 +1,323 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdlib.h"
+#include "bond_harmonic_kokkos.h"
+#include "atom_kokkos.h"
+#include "neighbor_kokkos.h"
+#include "domain.h"
+#include "comm.h"
+#include "force.h"
+#include "memory.h"
+#include "error.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+BondHarmonicKokkos<DeviceType>::BondHarmonicKokkos(LAMMPS *lmp) : BondHarmonic(lmp)
+{
+  atomKK = (AtomKokkos *) atom;
+  neighborKK = (NeighborKokkos *) neighbor;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+BondHarmonicKokkos<DeviceType>::~BondHarmonicKokkos()
+{
+  if (!copymode) {
+    memory->destroy_kokkos(k_eatom,eatom);
+    memory->destroy_kokkos(k_vatom,vatom);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void BondHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = 0;
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memory->destroy_kokkos(k_eatom,eatom);
+    memory->create_kokkos(k_eatom,eatom,maxeatom,"bond:eatom");
+    d_eatom = k_eatom.d_view;
+  }
+  if (vflag_atom) {
+    memory->destroy_kokkos(k_vatom,vatom);
+    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"bond:vatom");
+    d_vatom = k_vatom.d_view;
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  k_k.template sync<DeviceType>();
+  k_r0.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  neighborKK->k_bondlist.template sync<DeviceType>();
+  bondlist = neighborKK->k_bondlist.view<DeviceType>();
+  int nbondlist = neighborKK->nbondlist;
+  nlocal = atom->nlocal;
+  newton_bond = force->newton_bond;
+
+  copymode = 1;
+
+  // loop over neighbors of my atoms
+
+  EV_FLOAT ev;
+
+  if (evflag) {
+    if (newton_bond) {
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagBondHarmonicCompute<1,1> >(0,nbondlist),*this,ev);
+    } else {
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagBondHarmonicCompute<0,1> >(0,nbondlist),*this,ev);
+    }
+  } else {
+    if (newton_bond) {
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagBondHarmonicCompute<1,0> >(0,nbondlist),*this);
+    } else {
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagBondHarmonicCompute<0,0> >(0,nbondlist),*this);
+    }
+  }
+  DeviceType::fence();
+
+  if (eflag_global) energy += ev.evdwl;
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.template sync<LMPHostType>();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.template sync<LMPHostType>();
+  }
+
+  copymode = 0;
+}
+
+template<class DeviceType>
+template<int NEWTON_BOND, int EVFLAG>
+KOKKOS_INLINE_FUNCTION
+void BondHarmonicKokkos<DeviceType>::operator()(TagBondHarmonicCompute<NEWTON_BOND,EVFLAG>, const int &n, EV_FLOAT& ev) const {
+
+  // The f array is atomic
+  Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_f = f;
+
+  const int i1 = bondlist(n,0);
+  const int i2 = bondlist(n,1);
+  const int type = bondlist(n,2);
+
+  const F_FLOAT delx = x(i1,0) - x(i2,0);
+  const F_FLOAT dely = x(i1,1) - x(i2,1);
+  const F_FLOAT delz = x(i1,2) - x(i2,2);
+
+  const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+  const F_FLOAT r = sqrt(rsq);
+  const F_FLOAT dr = r - d_r0[type];
+  const F_FLOAT rk = d_k[type] * dr;
+
+  // force & energy
+
+  F_FLOAT fbond = 0.0;
+  if (r > 0.0) fbond = -2.0*rk/r;
+
+  F_FLOAT ebond = 0.0;
+  if (eflag)
+    ebond = rk*dr;
+
+  // apply force to each of 2 atoms
+
+  if (NEWTON_BOND || i1 < nlocal) {
+    a_f(i1,0) += delx*fbond;
+    a_f(i1,1) += dely*fbond;
+    a_f(i1,2) += delz*fbond;
+  }
+
+  if (NEWTON_BOND || i2 < nlocal) {
+    a_f(i2,0) -= delx*fbond;
+    a_f(i2,1) -= dely*fbond;
+    a_f(i2,2) -= delz*fbond;
+  }
+
+  if (EVFLAG) ev_tally(ev,i1,i2,ebond,fbond,delx,dely,delz);
+}
+
+template<class DeviceType>
+template<int NEWTON_BOND, int EVFLAG>
+KOKKOS_INLINE_FUNCTION
+void BondHarmonicKokkos<DeviceType>::operator()(TagBondHarmonicCompute<NEWTON_BOND,EVFLAG>, const int &n) const {
+  EV_FLOAT ev;
+  this->template operator()<NEWTON_BOND,EVFLAG>(TagBondHarmonicCompute<NEWTON_BOND,EVFLAG>(), n, ev);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void BondHarmonicKokkos<DeviceType>::allocate()
+{
+  BondHarmonic::allocate();
+
+  int n = atom->nbondtypes;
+  k_k = DAT::tdual_ffloat_1d("BondHarmonic::k",n+1);
+  k_r0 = DAT::tdual_ffloat_1d("BondHarmonic::r0",n+1);
+
+  d_k = k_k.d_view;
+  d_r0 = k_r0.d_view;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one type
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void BondHarmonicKokkos<DeviceType>::coeff(int narg, char **arg)
+{
+  BondHarmonic::coeff(narg, arg);
+
+  int n = atom->nbondtypes;
+  for (int i = 1; i <= n; i++) {
+    k_k.h_view[i] = k[i];
+    k_r0.h_view[i] = r0[i];
+  }
+
+  k_k.template modify<LMPHostType>();
+  k_r0.template modify<LMPHostType>();
+}
+
+/* ----------------------------------------------------------------------
+   tally energy and virial into global and per-atom accumulators
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+//template<int NEWTON_BOND>
+KOKKOS_INLINE_FUNCTION
+void BondHarmonicKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const int &j,
+      const F_FLOAT &ebond, const F_FLOAT &fbond, const F_FLOAT &delx,
+                const F_FLOAT &dely, const F_FLOAT &delz) const
+{
+  E_FLOAT ebondhalf;
+  F_FLOAT v[6];
+
+  // The eatom and vatom arrays are atomic
+  Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_eatom = k_eatom.view<DeviceType>();
+  Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_vatom = k_vatom.view<DeviceType>();
+
+  if (eflag_either) {
+    if (eflag_global) {
+      if (newton_bond) ev.evdwl += ebond;
+      else {
+        ebondhalf = 0.5*ebond;
+        if (i < nlocal) ev.evdwl += ebondhalf;
+        if (j < nlocal) ev.evdwl += ebondhalf;
+      }
+    }
+    if (eflag_atom) {
+      ebondhalf = 0.5*ebond;
+      if (newton_bond || i < nlocal) v_eatom[i] += ebondhalf;
+      if (newton_bond || j < nlocal) v_eatom[j] += ebondhalf;
+    }
+  }
+
+  if (vflag_either) {
+    v[0] = delx*delx*fbond;
+    v[1] = dely*dely*fbond;
+    v[2] = delz*delz*fbond;
+    v[3] = delx*dely*fbond;
+    v[4] = delx*delz*fbond;
+    v[5] = dely*delz*fbond;
+
+    if (vflag_global) {
+      if (newton_bond) {
+        ev.v[0] += v[0];
+        ev.v[1] += v[1];
+        ev.v[2] += v[2];
+        ev.v[3] += v[3];
+        ev.v[4] += v[4];
+        ev.v[5] += v[5];
+      } else {
+        if (i < nlocal) {
+          ev.v[0] += 0.5*v[0];
+          ev.v[1] += 0.5*v[1];
+          ev.v[2] += 0.5*v[2];
+          ev.v[3] += 0.5*v[3];
+          ev.v[4] += 0.5*v[4];
+          ev.v[5] += 0.5*v[5];
+        }
+        if (j < nlocal) {
+          ev.v[0] += 0.5*v[0];
+          ev.v[1] += 0.5*v[1];
+          ev.v[2] += 0.5*v[2];
+          ev.v[3] += 0.5*v[3];
+          ev.v[4] += 0.5*v[4];
+          ev.v[5] += 0.5*v[5];
+        }
+      }
+    }
+
+    if (vflag_atom) {
+      if (newton_bond || i < nlocal) {
+        v_vatom(i,0) += 0.5*v[0];
+        v_vatom(i,1) += 0.5*v[1];
+        v_vatom(i,2) += 0.5*v[2];
+        v_vatom(i,3) += 0.5*v[3];
+        v_vatom(i,4) += 0.5*v[4];
+        v_vatom(i,5) += 0.5*v[5];
+      }
+      if (newton_bond || j < nlocal) {
+        v_vatom(j,0) += 0.5*v[0];
+        v_vatom(j,1) += 0.5*v[1];
+        v_vatom(j,2) += 0.5*v[2];
+        v_vatom(j,3) += 0.5*v[3];
+        v_vatom(j,4) += 0.5*v[4];
+        v_vatom(j,5) += 0.5*v[5];
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template class BondHarmonicKokkos<LMPDeviceType>;
+#ifdef KOKKOS_HAVE_CUDA
+template class BondHarmonicKokkos<LMPHostType>;
+#endif
\ No newline at end of file
diff --git a/src/KOKKOS/bond_harmonic_kokkos.h b/src/KOKKOS/bond_harmonic_kokkos.h
new file mode 100755
index 0000000000..cf20b4fe26
--- /dev/null
+++ b/src/KOKKOS/bond_harmonic_kokkos.h
@@ -0,0 +1,91 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef BOND_CLASS
+
+BondStyle(harmonic/kk,BondHarmonicKokkos<LMPDeviceType>)
+BondStyle(harmonic/kk/device,BondHarmonicKokkos<LMPDeviceType>)
+BondStyle(harmonic/kk/host,BondHarmonicKokkos<LMPHostType>)
+
+#else
+
+#ifndef LMP_BOND_HARMONIC_KOKKOS_H
+#define LMP_BOND_HARMONIC_KOKKOS_H
+
+#include "bond_harmonic.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+template<int NEWTON_BOND, int EVFLAG>
+struct TagBondHarmonicCompute{};
+
+template<class DeviceType>
+class BondHarmonicKokkos : public BondHarmonic {
+
+ public:
+  typedef DeviceType device_type;
+  typedef EV_FLOAT value_type;
+
+  BondHarmonicKokkos(class LAMMPS *);
+  virtual ~BondHarmonicKokkos();
+  virtual void compute(int, int);
+  virtual void coeff(int, char **);
+
+  template<int NEWTON_BOND, int EVFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagBondHarmonicCompute<NEWTON_BOND,EVFLAG>, const int&, EV_FLOAT&) const;
+
+  template<int NEWTON_BOND, int EVFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagBondHarmonicCompute<NEWTON_BOND,EVFLAG>, const int&) const;
+
+  //template<int NEWTON_BOND>
+  KOKKOS_INLINE_FUNCTION
+  void ev_tally(EV_FLOAT &ev, const int &i, const int &j,
+      const F_FLOAT &ebond, const F_FLOAT &fbond, const F_FLOAT &delx,
+                  const F_FLOAT &dely, const F_FLOAT &delz) const;
+
+ protected:
+  class AtomKokkos *atomKK;
+  class NeighborKokkos *neighborKK;
+ 
+  typename ArrayTypes<DeviceType>::t_x_array_randomread x;
+  typename ArrayTypes<DeviceType>::t_f_array f;
+  typename ArrayTypes<DeviceType>::t_int_2d bondlist;
+
+  DAT::tdual_efloat_1d k_eatom;
+  DAT::tdual_virial_array k_vatom;
+  DAT::t_efloat_1d d_eatom;
+  DAT::t_virial_array d_vatom;
+
+  int nlocal,newton_bond;
+  int eflag,vflag;
+
+  DAT::tdual_ffloat_1d k_k;
+  DAT::tdual_ffloat_1d k_r0;
+
+  DAT::t_ffloat_1d d_k;
+  DAT::t_ffloat_1d d_r0;
+
+  virtual void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/KOKKOS/dihedral_charmm_kokkos.cpp b/src/KOKKOS/dihedral_charmm_kokkos.cpp
new file mode 100755
index 0000000000..6d7275fed2
--- /dev/null
+++ b/src/KOKKOS/dihedral_charmm_kokkos.cpp
@@ -0,0 +1,745 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdlib.h"
+#include "dihedral_charmm_kokkos.h"
+#include "atom_kokkos.h"
+#include "comm.h"
+#include "neighbor_kokkos.h"
+#include "domain.h"
+#include "force.h"
+#include "pair.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define TOLERANCE 0.05
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+DihedralCharmmKokkos<DeviceType>::DihedralCharmmKokkos(LAMMPS *lmp) : DihedralCharmm(lmp)
+{
+  atomKK = (AtomKokkos *) atom;
+  neighborKK = (NeighborKokkos *) neighbor;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK | TYPE_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+
+  k_warning_flag = DAT::tdual_int_scalar("Dihedral:warning_flag");
+  d_warning_flag = k_warning_flag.view<DeviceType>();
+  h_warning_flag = k_warning_flag.h_view;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+DihedralCharmmKokkos<DeviceType>::~DihedralCharmmKokkos()
+{
+  if (!copymode) {
+    memory->destroy_kokkos(k_eatom,eatom);
+    memory->destroy_kokkos(k_vatom,vatom);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void DihedralCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = 0;
+
+  // insure pair->ev_tally() will use 1-4 virial contribution
+
+  if (weightflag && vflag_global == 2)
+    force->pair->vflag_either = force->pair->vflag_global = 1;
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memory->destroy_kokkos(k_eatom,eatom);
+    memory->create_kokkos(k_eatom,eatom,maxeatom,"dihedral:eatom");
+    d_eatom = k_eatom.d_view;
+  }
+  if (vflag_atom) {
+    memory->destroy_kokkos(k_vatom,vatom);
+    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"dihedral:vatom");
+    d_vatom = k_vatom.d_view;
+  }
+
+  k_eatom_pair = DAT::tdual_efloat_1d("dihedral:eatom_pair",maxeatom);
+  k_vatom_pair = DAT::tdual_virial_array("dihedral:vatom_pair",maxvatom);
+
+  atomKK->sync(execution_space,datamask_read);
+  k_lj14_1.template sync<DeviceType>();
+  k_lj14_2.template sync<DeviceType>();
+  k_lj14_3.template sync<DeviceType>();
+  k_lj14_4.template sync<DeviceType>();
+  k_k.template sync<DeviceType>();
+  k_multiplicity.template sync<DeviceType>();
+  k_shift.template sync<DeviceType>();
+  k_cos_shift.template sync<DeviceType>();
+  k_sin_shift.template sync<DeviceType>();
+  k_weight.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  q = atomKK->k_q.view<DeviceType>();
+  atomtype = atomKK->k_type.view<DeviceType>();
+  neighborKK->k_dihedrallist.template sync<DeviceType>();
+  dihedrallist = neighborKK->k_dihedrallist.view<DeviceType>();
+  int ndihedrallist = neighborKK->ndihedrallist;
+  nlocal = atom->nlocal;
+  newton_bond = force->newton_bond;
+  qqrd2e = force->qqrd2e;
+
+  h_warning_flag() = 0;
+  k_warning_flag.template modify<LMPHostType>();
+  k_warning_flag.template sync<DeviceType>();
+
+  copymode = 1;
+
+  // loop over neighbors of my atoms
+
+  EVM_FLOAT evm;
+
+  if (evflag) {
+    if (newton_bond) {
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagDihedralCharmmCompute<1,1> >(0,ndihedrallist),*this,evm);
+    } else {
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagDihedralCharmmCompute<0,1> >(0,ndihedrallist),*this,evm);
+    }
+  } else {
+    if (newton_bond) {
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagDihedralCharmmCompute<1,0> >(0,ndihedrallist),*this);
+    } else {
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagDihedralCharmmCompute<0,0> >(0,ndihedrallist),*this);
+    }
+  }
+  DeviceType::fence();
+
+  // error check
+
+  k_warning_flag.template modify<DeviceType>();
+  k_warning_flag.template sync<LMPHostType>();
+  if (h_warning_flag())
+    error->warning(FLERR,"Dihedral problem",0);
+
+  if (eflag_global) {
+    energy += evm.emol;
+    force->pair->eng_vdwl += evm.evdwl;
+    force->pair->eng_coul += evm.ecoul;
+  }
+  if (vflag_global) {
+    virial[0] += evm.v[0];
+    virial[1] += evm.v[1];
+    virial[2] += evm.v[2];
+    virial[3] += evm.v[3];
+    virial[4] += evm.v[4];
+    virial[5] += evm.v[5];
+
+    force->pair->virial[0] += evm.vp[0];
+    force->pair->virial[1] += evm.vp[1];
+    force->pair->virial[2] += evm.vp[2];
+    force->pair->virial[3] += evm.vp[3];
+    force->pair->virial[4] += evm.vp[4];
+    force->pair->virial[5] += evm.vp[5];
+  }
+
+  // don't yet have dualviews for eatom and vatom in pair_kokkos,
+  //  so need to manually copy these to pair style
+
+  int n = nlocal;
+  if (newton_bond) n += atom->nghost;
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.template sync<LMPHostType>();
+ 
+    k_eatom_pair.template modify<DeviceType>();
+    k_eatom_pair.template sync<LMPHostType>();
+    for (int i = 0; i < n; i++)
+      force->pair->eatom[i] += k_eatom_pair.h_view(i);
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.template sync<LMPHostType>();
+
+    k_vatom_pair.template modify<DeviceType>();
+    k_vatom_pair.template sync<LMPHostType>();
+    for (int i = 0; i < n; i++) {
+      force->pair->vatom[i][0] += k_vatom_pair.h_view(i,0);
+      force->pair->vatom[i][1] += k_vatom_pair.h_view(i,1);
+      force->pair->vatom[i][2] += k_vatom_pair.h_view(i,2);
+      force->pair->vatom[i][3] += k_vatom_pair.h_view(i,3);
+      force->pair->vatom[i][4] += k_vatom_pair.h_view(i,4);
+      force->pair->vatom[i][5] += k_vatom_pair.h_view(i,5);
+    }
+  }
+
+  copymode = 0;
+}
+
+template<class DeviceType>
+template<int NEWTON_BOND, int EVFLAG>
+KOKKOS_INLINE_FUNCTION
+void DihedralCharmmKokkos<DeviceType>::operator()(TagDihedralCharmmCompute<NEWTON_BOND,EVFLAG>, const int &n, EVM_FLOAT& evm) const {
+
+  // The f array is atomic
+  Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_f = f;
+
+  const int i1 = dihedrallist(n,0);
+  const int i2 = dihedrallist(n,1);
+  const int i3 = dihedrallist(n,2);
+  const int i4 = dihedrallist(n,3);
+  const int type = dihedrallist(n,4);
+
+  // 1st bond
+
+  const F_FLOAT vb1x = x(i1,0) - x(i2,0);
+  const F_FLOAT vb1y = x(i1,1) - x(i2,1);
+  const F_FLOAT vb1z = x(i1,2) - x(i2,2);
+
+  // 2nd bond
+
+  const F_FLOAT vb2x = x(i3,0) - x(i2,0);
+  const F_FLOAT vb2y = x(i3,1) - x(i2,1);
+  const F_FLOAT vb2z = x(i3,2) - x(i2,2);
+
+  const F_FLOAT vb2xm = -vb2x;
+  const F_FLOAT vb2ym = -vb2y;
+  const F_FLOAT vb2zm = -vb2z;
+
+  // 3rd bond
+
+  const F_FLOAT vb3x = x(i4,0) - x(i3,0);
+  const F_FLOAT vb3y = x(i4,1) - x(i3,1);
+  const F_FLOAT vb3z = x(i4,2) - x(i3,2);
+
+  const F_FLOAT ax = vb1y*vb2zm - vb1z*vb2ym;
+  const F_FLOAT ay = vb1z*vb2xm - vb1x*vb2zm;
+  const F_FLOAT az = vb1x*vb2ym - vb1y*vb2xm;
+  const F_FLOAT bx = vb3y*vb2zm - vb3z*vb2ym;
+  const F_FLOAT by = vb3z*vb2xm - vb3x*vb2zm;
+  const F_FLOAT bz = vb3x*vb2ym - vb3y*vb2xm;
+
+  const F_FLOAT rasq = ax*ax + ay*ay + az*az;
+  const F_FLOAT rbsq = bx*bx + by*by + bz*bz;
+  const F_FLOAT rgsq = vb2xm*vb2xm + vb2ym*vb2ym + vb2zm*vb2zm;
+  const F_FLOAT rg = sqrt(rgsq);
+
+  F_FLOAT rginv,ra2inv,rb2inv;
+  rginv = ra2inv = rb2inv = 0.0;
+  if (rg > 0) rginv = 1.0/rg;
+  if (rasq > 0) ra2inv = 1.0/rasq;
+  if (rbsq > 0) rb2inv = 1.0/rbsq;
+  const F_FLOAT rabinv = sqrt(ra2inv*rb2inv);
+
+  F_FLOAT c = (ax*bx + ay*by + az*bz)*rabinv;
+  F_FLOAT s = rg*rabinv*(ax*vb3x + ay*vb3y + az*vb3z);
+
+    // error check
+
+  if ((c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) && !d_warning_flag())
+    Kokkos::atomic_fetch_add(&d_warning_flag(),1);
+
+  if (c > 1.0) c = 1.0;
+  if (c < -1.0) c = -1.0;
+
+  const int m = d_multiplicity[type];
+  F_FLOAT p = 1.0;
+  F_FLOAT ddf1,df1;
+  ddf1 = df1 = 0.0;
+
+  for (int i = 0; i < m; i++) {
+    ddf1 = p*c - df1*s;
+    df1 = p*s + df1*c;
+    p = ddf1;
+  }
+
+  p = p*d_cos_shift[type] + df1*d_sin_shift[type];
+  df1 = df1*d_cos_shift[type] - ddf1*d_sin_shift[type];
+  df1 *= -m;
+  p += 1.0;
+
+  if (m == 0) {
+    p = 1.0 + d_cos_shift[type];
+    df1 = 0.0;
+  }
+
+  E_FLOAT edihedral = 0.0;
+  if (eflag) edihedral = d_k[type] * p;
+
+  const F_FLOAT fg = vb1x*vb2xm + vb1y*vb2ym + vb1z*vb2zm;
+  const F_FLOAT hg = vb3x*vb2xm + vb3y*vb2ym + vb3z*vb2zm;
+  const F_FLOAT fga = fg*ra2inv*rginv;
+  const F_FLOAT hgb = hg*rb2inv*rginv;
+  const F_FLOAT gaa = -ra2inv*rg;
+  const F_FLOAT gbb = rb2inv*rg;
+
+  const F_FLOAT dtfx = gaa*ax;
+  const F_FLOAT dtfy = gaa*ay;
+  const F_FLOAT dtfz = gaa*az;
+  const F_FLOAT dtgx = fga*ax - hgb*bx;
+  const F_FLOAT dtgy = fga*ay - hgb*by;
+  const F_FLOAT dtgz = fga*az - hgb*bz;
+  const F_FLOAT dthx = gbb*bx;
+  const F_FLOAT dthy = gbb*by;
+  const F_FLOAT dthz = gbb*bz;
+
+  const F_FLOAT df = -d_k[type] * df1;
+
+  const F_FLOAT sx2 = df*dtgx;
+  const F_FLOAT sy2 = df*dtgy;
+  const F_FLOAT sz2 = df*dtgz;
+
+  F_FLOAT f1[3],f2[3],f3[3],f4[3];
+  f1[0] = df*dtfx;
+  f1[1] = df*dtfy;
+  f1[2] = df*dtfz;
+
+  f2[0] = sx2 - f1[0];
+  f2[1] = sy2 - f1[1];
+  f2[2] = sz2 - f1[2];
+
+  f4[0] = df*dthx;
+  f4[1] = df*dthy;
+  f4[2] = df*dthz;
+
+  f3[0] = -sx2 - f4[0];
+  f3[1] = -sy2 - f4[1];
+  f3[2] = -sz2 - f4[2];
+
+  // apply force to each of 4 atoms
+
+  if (NEWTON_BOND || i1 < nlocal) {
+    a_f(i1,0) += f1[0];
+    a_f(i1,1) += f1[1];
+    a_f(i1,2) += f1[2];
+  }
+
+  if (NEWTON_BOND || i2 < nlocal) {
+    a_f(i2,0) += f2[0];
+    a_f(i2,1) += f2[1];
+    a_f(i2,2) += f2[2];
+  }
+
+  if (NEWTON_BOND || i3 < nlocal) {
+    a_f(i3,0) += f3[0];
+    a_f(i3,1) += f3[1];
+    a_f(i3,2) += f3[2];
+  }
+
+  if (NEWTON_BOND || i4 < nlocal) {
+    a_f(i4,0) += f4[0];
+    a_f(i4,1) += f4[1];
+    a_f(i4,2) += f4[2];
+  }
+
+  if (EVFLAG)
+    ev_tally(evm,i1,i2,i3,i4,edihedral,f1,f3,f4,
+             vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z);
+
+  // 1-4 LJ and Coulomb interactions
+  // tally energy/virial in pair, using newton_bond as newton flag
+
+  if (d_weight[type] > 0.0) {
+    const int itype = atomtype[i1];
+    const int jtype = atomtype[i4];
+
+    const F_FLOAT delx = x(i1,0) - x(i4,0);
+    const F_FLOAT dely = x(i1,1) - x(i4,1);
+    const F_FLOAT delz = x(i1,2) - x(i4,2);
+    const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+    const F_FLOAT r2inv = 1.0/rsq;
+    const F_FLOAT r6inv = r2inv*r2inv*r2inv;
+
+    F_FLOAT forcecoul;
+    if (implicit) forcecoul = qqrd2e * q[i1]*q[i4]*r2inv;
+    else forcecoul = qqrd2e * q[i1]*q[i4]*sqrt(r2inv);
+    const F_FLOAT forcelj = r6inv * (d_lj14_1(itype,jtype)*r6inv - d_lj14_2(itype,jtype));
+    const F_FLOAT fpair = d_weight[type] * (forcelj+forcecoul)*r2inv;
+
+    F_FLOAT ecoul = 0.0;
+    F_FLOAT evdwl = 0.0;
+    if (eflag) {
+      ecoul = d_weight[type] * forcecoul;
+      evdwl = r6inv * (d_lj14_3(itype,jtype)*r6inv - d_lj14_4(itype,jtype));
+      evdwl *= d_weight[type];
+    }
+
+    if (newton_bond || i1 < nlocal) {
+      a_f(i1,0) += delx*fpair;
+      a_f(i1,1) += dely*fpair;
+      a_f(i1,2) += delz*fpair;
+    }
+    if (newton_bond || i4 < nlocal) {
+      a_f(i4,0) -= delx*fpair;
+      a_f(i4,1) -= dely*fpair;
+      a_f(i4,2) -= delz*fpair;
+    }
+
+    if (EVFLAG) ev_tally(evm,i1,i4,evdwl,ecoul,fpair,delx,dely,delz);
+  }
+}
+
+template<class DeviceType>
+template<int NEWTON_BOND, int EVFLAG>
+KOKKOS_INLINE_FUNCTION
+void DihedralCharmmKokkos<DeviceType>::operator()(TagDihedralCharmmCompute<NEWTON_BOND,EVFLAG>, const int &n) const {
+  EVM_FLOAT evm;
+  this->template operator()<NEWTON_BOND,EVFLAG>(TagDihedralCharmmCompute<NEWTON_BOND,EVFLAG>(), n, evm);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void DihedralCharmmKokkos<DeviceType>::allocate()
+{
+  DihedralCharmm::allocate();
+
+  int n = atom->ntypes;
+  k_lj14_1 = DAT::tdual_ffloat_2d("DihedralCharmm:lj14_1",n+1,n+1);
+  k_lj14_2 = DAT::tdual_ffloat_2d("DihedralCharmm:lj14_2",n+1,n+1);
+  k_lj14_3 = DAT::tdual_ffloat_2d("DihedralCharmm:lj14_3",n+1,n+1);
+  k_lj14_4 = DAT::tdual_ffloat_2d("DihedralCharmm:lj14_4",n+1,n+1);
+
+  d_lj14_1 = k_lj14_1.d_view;
+  d_lj14_2 = k_lj14_2.d_view;  
+  d_lj14_3 = k_lj14_3.d_view;  
+  d_lj14_4 = k_lj14_4.d_view;
+
+  int nd = atom->ndihedraltypes;
+  k_k = DAT::tdual_ffloat_1d("DihedralCharmm::k",nd+1);
+  k_multiplicity = DAT::tdual_ffloat_1d("DihedralCharmm::multiplicity",nd+1);
+  k_shift = DAT::tdual_ffloat_1d("DihedralCharmm::shift",nd+1);
+  k_cos_shift = DAT::tdual_ffloat_1d("DihedralCharmm::cos_shift",nd+1);
+  k_sin_shift = DAT::tdual_ffloat_1d("DihedralCharmm::sin_shift",nd+1);
+  k_weight = DAT::tdual_ffloat_1d("DihedralCharmm::weight",nd+1);
+
+  d_k = k_k.d_view;
+  d_multiplicity = k_multiplicity.d_view;
+  d_shift = k_shift.d_view;
+  d_cos_shift = k_cos_shift.d_view;
+  d_sin_shift = k_sin_shift.d_view;
+  d_weight = k_weight.d_view;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more types
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void DihedralCharmmKokkos<DeviceType>::coeff(int narg, char **arg)
+{
+  DihedralCharmm::coeff(narg, arg);
+
+  int n = atom->ndihedraltypes;
+  for (int i = 1; i <= n; i++) {
+    k_k.h_view[i] = k[i];
+    k_multiplicity.h_view[i] = multiplicity[i];
+    k_shift.h_view[i] = shift[i];
+    k_cos_shift.h_view[i] = cos_shift[i];
+    k_sin_shift.h_view[i] = sin_shift[i];
+    k_weight.h_view[i] = weight[i];
+  }
+
+  k_k.template modify<LMPHostType>();
+  k_multiplicity.template modify<LMPHostType>();
+  k_shift.template modify<LMPHostType>();
+  k_cos_shift.template modify<LMPHostType>();
+  k_sin_shift.template modify<LMPHostType>();
+  k_weight.template modify<LMPHostType>();
+}
+
+/* ----------------------------------------------------------------------
+   error check and initialize all values needed for force computation
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void DihedralCharmmKokkos<DeviceType>::init_style()
+{
+  DihedralCharmm::init_style();
+
+  if (weightflag) {
+    int n = atom->ntypes;
+    for (int i = 1; i <= n; i++) {
+      for (int j = 1; j <= n; j++) {
+        k_lj14_1.h_view(i,j) = lj14_1[i][j];
+        k_lj14_2.h_view(i,j) = lj14_2[i][j];
+        k_lj14_3.h_view(i,j) = lj14_3[i][j];
+        k_lj14_4.h_view(i,j) = lj14_4[i][j];
+      }
+    }
+  }
+
+  k_lj14_1.template modify<LMPHostType>();
+  k_lj14_2.template modify<LMPHostType>();
+  k_lj14_3.template modify<LMPHostType>();
+  k_lj14_4.template modify<LMPHostType>();
+}
+
+/* ----------------------------------------------------------------------
+   tally energy and virial into global and per-atom accumulators
+   virial = r1F1 + r2F2 + r3F3 + r4F4 = (r1-r2) F1 + (r3-r2) F3 + (r4-r2) F4
+          = (r1-r2) F1 + (r3-r2) F3 + (r4-r3 + r3-r2) F4
+          = vb1*f1 + vb2*f3 + (vb3+vb2)*f4
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+//template<int NEWTON_BOND>
+KOKKOS_INLINE_FUNCTION
+void DihedralCharmmKokkos<DeviceType>::ev_tally(EVM_FLOAT &evm, const int i1, const int i2, const int i3, const int i4,
+                        F_FLOAT &edihedral, F_FLOAT *f1, F_FLOAT *f3, F_FLOAT *f4,
+                        const F_FLOAT &vb1x, const F_FLOAT &vb1y, const F_FLOAT &vb1z,
+                        const F_FLOAT &vb2x, const F_FLOAT &vb2y, const F_FLOAT &vb2z,
+                        const F_FLOAT &vb3x, const F_FLOAT &vb3y, const F_FLOAT &vb3z) const
+{
+  E_FLOAT edihedralquarter;
+  F_FLOAT v[6];
+
+  // The eatom and vatom arrays are atomic
+  Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_eatom = k_eatom.view<DeviceType>();
+  Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_vatom = k_vatom.view<DeviceType>();
+
+  if (eflag_either) {
+    if (eflag_global) {
+      if (newton_bond) evm.emol += edihedral;
+      else {
+        edihedralquarter = 0.25*edihedral;
+        if (i1 < nlocal) evm.emol += edihedralquarter;
+        if (i2 < nlocal) evm.emol += edihedralquarter;
+        if (i3 < nlocal) evm.emol += edihedralquarter;
+        if (i4 < nlocal) evm.emol += edihedralquarter;
+      }
+    }
+    if (eflag_atom) {
+      edihedralquarter = 0.25*edihedral;
+      if (newton_bond || i1 < nlocal) v_eatom[i1] += edihedralquarter;
+      if (newton_bond || i2 < nlocal) v_eatom[i2] += edihedralquarter;
+      if (newton_bond || i3 < nlocal) v_eatom[i3] += edihedralquarter;
+      if (newton_bond || i4 < nlocal) v_eatom[i4] += edihedralquarter;
+    }
+  }
+
+  if (vflag_either) {
+    v[0] = vb1x*f1[0] + vb2x*f3[0] + (vb3x+vb2x)*f4[0];
+    v[1] = vb1y*f1[1] + vb2y*f3[1] + (vb3y+vb2y)*f4[1];
+    v[2] = vb1z*f1[2] + vb2z*f3[2] + (vb3z+vb2z)*f4[2];
+    v[3] = vb1x*f1[1] + vb2x*f3[1] + (vb3x+vb2x)*f4[1];
+    v[4] = vb1x*f1[2] + vb2x*f3[2] + (vb3x+vb2x)*f4[2];
+    v[5] = vb1y*f1[2] + vb2y*f3[2] + (vb3y+vb2y)*f4[2];
+
+    if (vflag_global) {
+      if (newton_bond) {
+        evm.v[0] += v[0];
+        evm.v[1] += v[1];
+        evm.v[2] += v[2];
+        evm.v[3] += v[3];
+        evm.v[4] += v[4];
+        evm.v[5] += v[5];
+      } else {
+        if (i1 < nlocal) {
+          evm.v[0] += 0.25*v[0];
+          evm.v[1] += 0.25*v[1];
+          evm.v[2] += 0.25*v[2];
+          evm.v[3] += 0.25*v[3];
+          evm.v[4] += 0.25*v[4];
+          evm.v[5] += 0.25*v[5];
+        }
+        if (i2 < nlocal) {
+          evm.v[0] += 0.25*v[0];
+          evm.v[1] += 0.25*v[1];
+          evm.v[2] += 0.25*v[2];
+          evm.v[3] += 0.25*v[3];
+          evm.v[4] += 0.25*v[4];
+          evm.v[5] += 0.25*v[5];
+        }
+        if (i3 < nlocal) {
+          evm.v[0] += 0.25*v[0];
+          evm.v[1] += 0.25*v[1];
+          evm.v[2] += 0.25*v[2];
+          evm.v[3] += 0.25*v[3];
+          evm.v[4] += 0.25*v[4];
+          evm.v[5] += 0.25*v[5];
+        }
+        if (i4 < nlocal) {
+          evm.v[0] += 0.25*v[0];
+          evm.v[1] += 0.25*v[1];
+          evm.v[2] += 0.25*v[2];
+          evm.v[3] += 0.25*v[3];
+          evm.v[4] += 0.25*v[4];
+          evm.v[5] += 0.25*v[5];
+        }
+      }
+    }
+
+    if (vflag_atom) {
+      if (newton_bond || i1 < nlocal) {
+        v_vatom(i1,0) += 0.25*v[0];
+        v_vatom(i1,1) += 0.25*v[1];
+        v_vatom(i1,2) += 0.25*v[2];
+        v_vatom(i1,3) += 0.25*v[3];
+        v_vatom(i1,4) += 0.25*v[4];
+        v_vatom(i1,5) += 0.25*v[5];
+      }
+      if (newton_bond || i2 < nlocal) {
+        v_vatom(i2,0) += 0.25*v[0];
+        v_vatom(i2,1) += 0.25*v[1];
+        v_vatom(i2,2) += 0.25*v[2];
+        v_vatom(i2,3) += 0.25*v[3];
+        v_vatom(i2,4) += 0.25*v[4];
+        v_vatom(i2,5) += 0.25*v[5];
+      }
+      if (newton_bond || i3 < nlocal) {
+        v_vatom(i3,0) += 0.25*v[0];
+        v_vatom(i3,1) += 0.25*v[1];
+        v_vatom(i3,2) += 0.25*v[2];
+        v_vatom(i3,3) += 0.25*v[3];
+        v_vatom(i3,4) += 0.25*v[4];
+        v_vatom(i3,5) += 0.25*v[5];
+      }
+      if (newton_bond || i4 < nlocal) {
+        v_vatom(i4,0) += 0.25*v[0];
+        v_vatom(i4,1) += 0.25*v[1];
+        v_vatom(i4,2) += 0.25*v[2];
+        v_vatom(i4,3) += 0.25*v[3];
+        v_vatom(i4,4) += 0.25*v[4];
+        v_vatom(i4,5) += 0.25*v[5];
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   tally eng_vdwl and virial into global and per-atom accumulators
+   need i < nlocal test since called by bond_quartic and dihedral_charmm
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void DihedralCharmmKokkos<DeviceType>::ev_tally(EVM_FLOAT &evm, const int i, const int j,
+      const F_FLOAT &evdwl, const F_FLOAT &ecoul, const F_FLOAT &fpair, const F_FLOAT &delx,
+                const F_FLOAT &dely, const F_FLOAT &delz) const
+{
+  E_FLOAT evdwlhalf,ecoulhalf,epairhalf;
+  F_FLOAT v[6];
+
+  // The eatom and vatom arrays are atomic
+  Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_eatom_pair = k_eatom_pair.view<DeviceType>();
+  Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_vatom_pair = k_vatom_pair.view<DeviceType>();
+
+  if (eflag_either) {
+    if (eflag_global) {
+      if (newton_bond) {
+        evm.evdwl += evdwl;
+        evm.ecoul += ecoul;
+      } else {
+        evdwlhalf = 0.5*evdwl;
+        ecoulhalf = 0.5*ecoul;
+        if (i < nlocal) {
+          evm.evdwl += evdwlhalf;
+          evm.ecoul += ecoulhalf;
+        }
+        if (j < nlocal) {
+          evm.evdwl += evdwlhalf;
+          evm.ecoul += ecoulhalf;
+        }
+      }
+    }
+    if (eflag_atom) {
+      epairhalf = 0.5 * (evdwl + ecoul);
+      if (newton_bond || i < nlocal) v_eatom_pair[i] += epairhalf;
+      if (newton_bond || j < nlocal) v_eatom_pair[j] += epairhalf;
+    }
+  }
+
+  if (vflag_either) {
+    v[0] = delx*delx*fpair;
+    v[1] = dely*dely*fpair;
+    v[2] = delz*delz*fpair;
+    v[3] = delx*dely*fpair;
+    v[4] = delx*delz*fpair;
+    v[5] = dely*delz*fpair;
+
+    if (vflag_global) {
+      if (newton_bond) {
+        evm.vp[0] += v[0];
+        evm.vp[1] += v[1];
+        evm.vp[2] += v[2];
+        evm.vp[3] += v[3];
+        evm.vp[4] += v[4];
+        evm.vp[5] += v[5];
+      } else {
+        if (i < nlocal) {
+          evm.vp[0] += 0.5*v[0];
+          evm.vp[1] += 0.5*v[1];
+          evm.vp[2] += 0.5*v[2];
+          evm.vp[3] += 0.5*v[3];
+          evm.vp[4] += 0.5*v[4];
+          evm.vp[5] += 0.5*v[5];
+        }
+        if (j < nlocal) {
+          evm.vp[0] += 0.5*v[0];
+          evm.vp[1] += 0.5*v[1];
+          evm.vp[2] += 0.5*v[2];
+          evm.vp[3] += 0.5*v[3];
+          evm.vp[4] += 0.5*v[4];
+          evm.vp[5] += 0.5*v[5];
+        }
+      }
+    }
+
+    if (vflag_atom) {
+      if (newton_bond || i < nlocal) {
+        v_vatom_pair(i,0) += 0.5*v[0];
+        v_vatom_pair(i,1) += 0.5*v[1];
+        v_vatom_pair(i,2) += 0.5*v[2];
+        v_vatom_pair(i,3) += 0.5*v[3];
+        v_vatom_pair(i,4) += 0.5*v[4];
+        v_vatom_pair(i,5) += 0.5*v[5];
+      }
+      if (newton_bond || j < nlocal) {
+        v_vatom_pair(j,0) += 0.5*v[0];
+        v_vatom_pair(j,1) += 0.5*v[1];
+        v_vatom_pair(j,2) += 0.5*v[2];
+        v_vatom_pair(j,3) += 0.5*v[3];
+        v_vatom_pair(j,4) += 0.5*v[4];
+        v_vatom_pair(j,5) += 0.5*v[5];
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template class DihedralCharmmKokkos<LMPDeviceType>;
+#ifdef KOKKOS_HAVE_CUDA
+template class DihedralCharmmKokkos<LMPHostType>;
+#endif
\ No newline at end of file
diff --git a/src/KOKKOS/dihedral_charmm_kokkos.h b/src/KOKKOS/dihedral_charmm_kokkos.h
new file mode 100755
index 0000000000..3b8590541d
--- /dev/null
+++ b/src/KOKKOS/dihedral_charmm_kokkos.h
@@ -0,0 +1,186 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef DIHEDRAL_CLASS
+
+DihedralStyle(charmm/kk,DihedralCharmmKokkos<LMPDeviceType>)
+DihedralStyle(charmm/kk/device,DihedralCharmmKokkos<LMPDeviceType>)
+DihedralStyle(charmm/kk/host,DihedralCharmmKokkos<LMPHostType>)
+
+#else
+
+#ifndef LMP_DIHEDRAL_CHARMM_KOKKOS_H
+#define LMP_DIHEDRAL_CHARMM_KOKKOS_H
+
+#include "dihedral_charmm.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+struct s_EVM_FLOAT {
+  E_FLOAT evdwl;
+  E_FLOAT ecoul;
+  E_FLOAT emol;
+  F_FLOAT v[6];
+  F_FLOAT vp[6];
+  KOKKOS_INLINE_FUNCTION
+  s_EVM_FLOAT() {
+	  evdwl = 0;
+	  ecoul = 0;
+	  emol = 0;
+	  v[0] = 0; v[1] = 0; v[2] = 0;
+	  v[3] = 0; v[4] = 0; v[5] = 0;
+	  vp[0] = 0; vp[1] = 0; vp[2] = 0;
+	  vp[3] = 0; vp[4] = 0; vp[5] = 0;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator+=(const s_EVM_FLOAT &rhs) {
+    evdwl += rhs.evdwl;
+    ecoul += rhs.ecoul;
+    emol += rhs.emol;
+    v[0] += rhs.v[0];
+    v[1] += rhs.v[1];
+    v[2] += rhs.v[2];
+    v[3] += rhs.v[3];
+    v[4] += rhs.v[4];
+    v[5] += rhs.v[5];
+    vp[0] += rhs.vp[0];
+    vp[1] += rhs.vp[1];
+    vp[2] += rhs.vp[2];
+    vp[3] += rhs.vp[3];
+    vp[4] += rhs.vp[4];
+    vp[5] += rhs.vp[5];
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator+=(const volatile s_EVM_FLOAT &rhs) volatile {
+    evdwl += rhs.evdwl;
+    ecoul += rhs.ecoul;
+    emol += rhs.emol;
+    v[0] += rhs.v[0];
+    v[1] += rhs.v[1];
+    v[2] += rhs.v[2];
+    v[3] += rhs.v[3];
+    v[4] += rhs.v[4];
+    v[5] += rhs.v[5];
+    vp[0] += rhs.vp[0];
+    vp[1] += rhs.vp[1];
+    vp[2] += rhs.vp[2];
+    vp[3] += rhs.vp[3];
+    vp[4] += rhs.vp[4];
+    vp[5] += rhs.vp[5];
+  }
+};
+typedef struct s_EVM_FLOAT EVM_FLOAT;
+
+template<int NEWTON_BOND, int EVFLAG>
+struct TagDihedralCharmmCompute{};
+
+template<class DeviceType>
+class DihedralCharmmKokkos : public DihedralCharmm {
+ public:
+  typedef DeviceType device_type;
+  typedef EVM_FLOAT value_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  DihedralCharmmKokkos(class LAMMPS *);
+  virtual ~DihedralCharmmKokkos();
+  virtual void compute(int, int);
+  virtual void coeff(int, char **);
+  virtual void init_style();
+
+  template<int NEWTON_BOND, int EVFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagDihedralCharmmCompute<NEWTON_BOND,EVFLAG>, const int&, EVM_FLOAT&) const;
+
+  template<int NEWTON_BOND, int EVFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagDihedralCharmmCompute<NEWTON_BOND,EVFLAG>, const int&) const;
+
+  //template<int NEWTON_BOND>
+  KOKKOS_INLINE_FUNCTION
+  void ev_tally(EVM_FLOAT &evm, const int i1, const int i2, const int i3, const int i4,
+                          F_FLOAT &edihedral, F_FLOAT *f1, F_FLOAT *f3, F_FLOAT *f4,
+                          const F_FLOAT &vb1x, const F_FLOAT &vb1y, const F_FLOAT &vb1z,
+                          const F_FLOAT &vb2x, const F_FLOAT &vb2y, const F_FLOAT &vb2z,
+                          const F_FLOAT &vb3x, const F_FLOAT &vb3y, const F_FLOAT &vb3z) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void ev_tally(EVM_FLOAT &evm, const int i, const int j,
+        const F_FLOAT &evdwl, const F_FLOAT &ecoul, const F_FLOAT &fpair, const F_FLOAT &delx,
+                const F_FLOAT &dely, const F_FLOAT &delz) const;
+
+ protected:
+  class AtomKokkos *atomKK;
+  class NeighborKokkos *neighborKK;
+ 
+  typename AT::t_x_array_randomread x;
+  typename AT::t_int_1d_randomread atomtype;
+  typename AT::t_ffloat_1d_randomread q;
+  typename AT::t_f_array f;
+  typename AT::t_int_2d dihedrallist;
+
+  DAT::tdual_efloat_1d k_eatom;
+  DAT::tdual_virial_array k_vatom;
+  DAT::t_efloat_1d d_eatom;
+  DAT::t_virial_array d_vatom;
+
+  DAT::tdual_efloat_1d k_eatom_pair;
+  DAT::tdual_virial_array k_vatom_pair;
+  DAT::t_efloat_1d d_eatom_pair;
+  DAT::t_virial_array d_vatom_pair;
+
+  int nlocal,newton_bond;
+  int eflag,vflag;
+  double qqrd2e;
+
+  DAT::tdual_int_scalar k_warning_flag;
+  typename AT::t_int_scalar d_warning_flag;
+  HAT::t_int_scalar h_warning_flag;
+
+  DAT::tdual_ffloat_2d k_lj14_1;
+  DAT::tdual_ffloat_2d k_lj14_2;
+  DAT::tdual_ffloat_2d k_lj14_3;
+  DAT::tdual_ffloat_2d k_lj14_4;
+
+  DAT::t_ffloat_2d d_lj14_1;
+  DAT::t_ffloat_2d d_lj14_2;
+  DAT::t_ffloat_2d d_lj14_3;
+  DAT::t_ffloat_2d d_lj14_4;
+
+  DAT::tdual_ffloat_1d k_k;
+  DAT::tdual_ffloat_1d k_multiplicity;
+  DAT::tdual_ffloat_1d k_shift;
+  DAT::tdual_ffloat_1d k_sin_shift;
+  DAT::tdual_ffloat_1d k_cos_shift;
+  DAT::tdual_ffloat_1d k_weight;
+
+  DAT::t_ffloat_1d d_k;
+  DAT::t_ffloat_1d d_multiplicity;
+  DAT::t_ffloat_1d d_shift;
+  DAT::t_ffloat_1d d_sin_shift;
+  DAT::t_ffloat_1d d_cos_shift;
+  DAT::t_ffloat_1d d_weight;
+
+  virtual void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/KOKKOS/dihedral_opls_kokkos.cpp b/src/KOKKOS/dihedral_opls_kokkos.cpp
new file mode 100755
index 0000000000..8aaa052676
--- /dev/null
+++ b/src/KOKKOS/dihedral_opls_kokkos.cpp
@@ -0,0 +1,521 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdlib.h"
+#include "dihedral_opls_kokkos.h"
+#include "atom_kokkos.h"
+#include "comm.h"
+#include "neighbor_kokkos.h"
+#include "domain.h"
+#include "force.h"
+#include "update.h"
+#include "memory.h"
+#include "error.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+
+#define TOLERANCE 0.05
+#define SMALL     0.001
+#define SMALLER   0.00001
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+DihedralOPLSKokkos<DeviceType>::DihedralOPLSKokkos(LAMMPS *lmp) : DihedralOPLS(lmp)
+{
+  atomKK = (AtomKokkos *) atom;
+  neighborKK = (NeighborKokkos *) neighbor;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+
+  k_warning_flag = DAT::tdual_int_scalar("Dihedral:warning_flag");
+  d_warning_flag = k_warning_flag.view<DeviceType>();
+  h_warning_flag = k_warning_flag.h_view;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+DihedralOPLSKokkos<DeviceType>::~DihedralOPLSKokkos()
+{
+  if (!copymode) {
+    memory->destroy_kokkos(k_eatom,eatom);
+    memory->destroy_kokkos(k_vatom,vatom);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void DihedralOPLSKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = 0;
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memory->destroy_kokkos(k_eatom,eatom);
+    memory->create_kokkos(k_eatom,eatom,maxeatom,"dihedral:eatom");
+    d_eatom = k_eatom.d_view;
+  }
+  if (vflag_atom) {
+    memory->destroy_kokkos(k_vatom,vatom);
+    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"dihedral:vatom");
+    d_vatom = k_vatom.d_view;
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  k_k1.template sync<DeviceType>();
+  k_k2.template sync<DeviceType>();
+  k_k3.template sync<DeviceType>();
+  k_k4.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  neighborKK->k_dihedrallist.template sync<DeviceType>();
+  dihedrallist = neighborKK->k_dihedrallist.view<DeviceType>();
+  int ndihedrallist = neighborKK->ndihedrallist;
+  nlocal = atom->nlocal;
+  newton_bond = force->newton_bond;
+
+  h_warning_flag() = 0;
+  k_warning_flag.template modify<LMPHostType>();
+  k_warning_flag.template sync<DeviceType>();
+
+  copymode = 1;
+
+  // loop over neighbors of my atoms
+
+  EV_FLOAT ev;
+
+  if (evflag) {
+    if (newton_bond) {
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagDihedralOPLSCompute<1,1> >(0,ndihedrallist),*this,ev);
+    } else {
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagDihedralOPLSCompute<0,1> >(0,ndihedrallist),*this,ev);
+    }
+  } else {
+    if (newton_bond) {
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagDihedralOPLSCompute<1,0> >(0,ndihedrallist),*this);
+    } else {
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagDihedralOPLSCompute<0,0> >(0,ndihedrallist),*this);
+    }
+  }
+  DeviceType::fence();
+
+  // error check
+
+  k_warning_flag.template modify<DeviceType>();
+  k_warning_flag.template sync<LMPHostType>();
+  if (h_warning_flag())
+    error->warning(FLERR,"Dihedral problem",0);
+
+  if (eflag_global) energy += ev.evdwl;
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.template sync<LMPHostType>();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.template sync<LMPHostType>();
+  }
+
+  copymode = 0;
+}
+
+template<class DeviceType>
+template<int NEWTON_BOND, int EVFLAG>
+KOKKOS_INLINE_FUNCTION
+void DihedralOPLSKokkos<DeviceType>::operator()(TagDihedralOPLSCompute<NEWTON_BOND,EVFLAG>, const int &n, EV_FLOAT& ev) const {
+
+  // The f array is atomic
+  Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_f = f;
+
+  const int i1 = dihedrallist(n,0);
+  const int i2 = dihedrallist(n,1);
+  const int i3 = dihedrallist(n,2);
+  const int i4 = dihedrallist(n,3);
+  const int type = dihedrallist(n,4);
+
+  // 1st bond
+
+  const F_FLOAT vb1x = x(i1,0) - x(i2,0);
+  const F_FLOAT vb1y = x(i1,1) - x(i2,1);
+  const F_FLOAT vb1z = x(i1,2) - x(i2,2);
+
+  // 2nd bond
+
+  const F_FLOAT vb2x = x(i3,0) - x(i2,0);
+  const F_FLOAT vb2y = x(i3,1) - x(i2,1);
+  const F_FLOAT vb2z = x(i3,2) - x(i2,2);
+
+  const F_FLOAT vb2xm = -vb2x;
+  const F_FLOAT vb2ym = -vb2y;
+  const F_FLOAT vb2zm = -vb2z;
+
+  // 3rd bond
+
+  const F_FLOAT vb3x = x(i4,0) - x(i3,0);
+  const F_FLOAT vb3y = x(i4,1) - x(i3,1);
+  const F_FLOAT vb3z = x(i4,2) - x(i3,2);
+
+  // c0 calculation
+
+  const F_FLOAT sb1 = 1.0 / (vb1x*vb1x + vb1y*vb1y + vb1z*vb1z);
+  const F_FLOAT sb2 = 1.0 / (vb2x*vb2x + vb2y*vb2y + vb2z*vb2z);
+  const F_FLOAT sb3 = 1.0 / (vb3x*vb3x + vb3y*vb3y + vb3z*vb3z);
+
+  const F_FLOAT rb1 = sqrt(sb1);
+  const F_FLOAT rb3 = sqrt(sb3);
+
+  const F_FLOAT c0 = (vb1x*vb3x + vb1y*vb3y + vb1z*vb3z) * rb1*rb3;
+
+  // 1st and 2nd angle
+
+  const F_FLOAT b1mag2 = vb1x*vb1x + vb1y*vb1y + vb1z*vb1z;
+  const F_FLOAT b1mag = sqrt(b1mag2);
+  const F_FLOAT b2mag2 = vb2x*vb2x + vb2y*vb2y + vb2z*vb2z;
+  const F_FLOAT b2mag = sqrt(b2mag2);
+  const F_FLOAT b3mag2 = vb3x*vb3x + vb3y*vb3y + vb3z*vb3z;
+  const F_FLOAT b3mag = sqrt(b3mag2);
+
+  F_FLOAT ctmp = vb1x*vb2x + vb1y*vb2y + vb1z*vb2z;
+  const F_FLOAT r12c1 = 1.0 / (b1mag*b2mag);
+  const F_FLOAT c1mag = ctmp * r12c1;
+
+  ctmp = vb2xm*vb3x + vb2ym*vb3y + vb2zm*vb3z;
+  const F_FLOAT r12c2 = 1.0 / (b2mag*b3mag);
+  const F_FLOAT c2mag = ctmp * r12c2;
+
+  // cos and sin of 2 angles and final c
+
+  F_FLOAT sin2 = MAX(1.0 - c1mag*c1mag,0.0);
+  F_FLOAT sc1 = sqrt(sin2);
+  if (sc1 < SMALL) sc1 = SMALL;
+  sc1 = 1.0/sc1;
+
+  sin2 = MAX(1.0 - c2mag*c2mag,0.0);
+  F_FLOAT sc2 = sqrt(sin2);
+  if (sc2 < SMALL) sc2 = SMALL;
+  sc2 = 1.0/sc2;
+
+  const F_FLOAT s1 = sc1 * sc1;
+  const F_FLOAT s2 = sc2 * sc2;
+  F_FLOAT s12 = sc1 * sc2;
+  F_FLOAT c = (c0 + c1mag*c2mag) * s12;
+
+  const F_FLOAT cx = vb1y*vb2z - vb1z*vb2y;
+  const F_FLOAT cy = vb1z*vb2x - vb1x*vb2z;
+  const F_FLOAT cz = vb1x*vb2y - vb1y*vb2x;
+  const F_FLOAT cmag = sqrt(cx*cx + cy*cy + cz*cz);
+  const F_FLOAT dx = (cx*vb3x + cy*vb3y + cz*vb3z)/cmag/b3mag;
+
+  // error check
+
+  if ((c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) && !d_warning_flag())
+    Kokkos::atomic_fetch_add(&d_warning_flag(),1);
+
+  if (c > 1.0) c = 1.0;
+  if (c < -1.0) c = -1.0;
+
+  // force & energy
+  // p = sum (i=1,4) k_i * (1 + (-1)**(i+1)*cos(i*phi) )
+  // pd = dp/dc
+
+  F_FLOAT phi = acos(c);
+  if (dx < 0.0) phi *= -1.0;
+  F_FLOAT si = sin(phi);
+  if (fabs(si) < SMALLER) si = SMALLER;
+  const F_FLOAT siinv = 1.0/si;
+
+  const F_FLOAT p = d_k1[type]*(1.0 + c) + d_k2[type]*(1.0 - cos(2.0*phi)) +
+    d_k3[type]*(1.0 + cos(3.0*phi)) + d_k4[type]*(1.0 - cos(4.0*phi)) ;
+  const F_FLOAT pd = d_k1[type] - 2.0*d_k2[type]*sin(2.0*phi)*siinv +
+    3.0*d_k3[type]*sin(3.0*phi)*siinv - 4.0*d_k4[type]*sin(4.0*phi)*siinv;
+
+  E_FLOAT edihedral = 0.0;
+  if (eflag) edihedral = p;
+
+  const F_FLOAT a = pd;
+  c = c * a;
+  s12 = s12 * a;
+  const F_FLOAT a11 = c*sb1*s1;
+  const F_FLOAT a22 = -sb2 * (2.0*c0*s12 - c*(s1+s2));
+  const F_FLOAT a33 = c*sb3*s2;
+  const F_FLOAT a12 = -r12c1 * (c1mag*c*s1 + c2mag*s12);
+  const F_FLOAT a13 = -rb1*rb3*s12;
+  const F_FLOAT a23 = r12c2 * (c2mag*c*s2 + c1mag*s12);
+
+  const F_FLOAT sx2  = a12*vb1x + a22*vb2x + a23*vb3x;
+  const F_FLOAT sy2  = a12*vb1y + a22*vb2y + a23*vb3y;
+  const F_FLOAT sz2  = a12*vb1z + a22*vb2z + a23*vb3z;
+
+  F_FLOAT f1[3],f2[3],f3[3],f4[3];
+  f1[0] = a11*vb1x + a12*vb2x + a13*vb3x;
+  f1[1] = a11*vb1y + a12*vb2y + a13*vb3y;
+  f1[2] = a11*vb1z + a12*vb2z + a13*vb3z;
+
+  f2[0] = -sx2 - f1[0];
+  f2[1] = -sy2 - f1[1];
+  f2[2] = -sz2 - f1[2];
+
+  f4[0] = a13*vb1x + a23*vb2x + a33*vb3x;
+  f4[1] = a13*vb1y + a23*vb2y + a33*vb3y;
+  f4[2] = a13*vb1z + a23*vb2z + a33*vb3z;
+
+  f3[0] = sx2 - f4[0];
+  f3[1] = sy2 - f4[1];
+  f3[2] = sz2 - f4[2];
+
+  // apply force to each of 4 atoms
+
+  if (NEWTON_BOND || i1 < nlocal) {
+    a_f(i1,0) += f1[0];
+    a_f(i1,1) += f1[1];
+    a_f(i1,2) += f1[2];
+  }
+
+  if (NEWTON_BOND || i2 < nlocal) {
+    a_f(i2,0) += f2[0];
+    a_f(i2,1) += f2[1];
+    a_f(i2,2) += f2[2];
+  }
+
+  if (NEWTON_BOND || i3 < nlocal) {
+    a_f(i3,0) += f3[0];
+    a_f(i3,1) += f3[1];
+    a_f(i3,2) += f3[2];
+  }
+
+  if (NEWTON_BOND || i4 < nlocal) {
+    a_f(i4,0) += f4[0];
+    a_f(i4,1) += f4[1];
+    a_f(i4,2) += f4[2];
+  }
+
+  if (EVFLAG)
+    ev_tally(ev,i1,i2,i3,i4,edihedral,f1,f3,f4,
+             vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z);
+}
+
+template<class DeviceType>
+template<int NEWTON_BOND, int EVFLAG>
+KOKKOS_INLINE_FUNCTION
+void DihedralOPLSKokkos<DeviceType>::operator()(TagDihedralOPLSCompute<NEWTON_BOND,EVFLAG>, const int &n) const {
+  EV_FLOAT ev;
+  this->template operator()<NEWTON_BOND,EVFLAG>(TagDihedralOPLSCompute<NEWTON_BOND,EVFLAG>(), n, ev);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void DihedralOPLSKokkos<DeviceType>::allocate()
+{
+  DihedralOPLS::allocate();
+
+  int n = atom->ndihedraltypes;
+  k_k1 = DAT::tdual_ffloat_1d("DihedralOPLS::k1",n+1);
+  k_k2 = DAT::tdual_ffloat_1d("DihedralOPLS::k2",n+1);
+  k_k3 = DAT::tdual_ffloat_1d("DihedralOPLS::k3",n+1);
+  k_k4 = DAT::tdual_ffloat_1d("DihedralOPLS::k4",n+1);
+
+  d_k1 = k_k1.d_view;
+  d_k2 = k_k2.d_view;
+  d_k3 = k_k3.d_view;
+  d_k4 = k_k4.d_view;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one type
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void DihedralOPLSKokkos<DeviceType>::coeff(int narg, char **arg)
+{
+  DihedralOPLS::coeff(narg, arg);
+
+  int n = atom->ndihedraltypes;
+  for (int i = 1; i <= n; i++) {
+    k_k1.h_view[i] = k1[i];
+    k_k2.h_view[i] = k2[i];
+    k_k3.h_view[i] = k3[i];
+    k_k4.h_view[i] = k4[i];
+  }
+
+  k_k1.template modify<LMPHostType>();
+  k_k2.template modify<LMPHostType>();
+  k_k3.template modify<LMPHostType>();
+  k_k4.template modify<LMPHostType>();
+}
+
+/* ----------------------------------------------------------------------
+   tally energy and virial into global and per-atom accumulators
+   virial = r1F1 + r2F2 + r3F3 + r4F4 = (r1-r2) F1 + (r3-r2) F3 + (r4-r2) F4
+          = (r1-r2) F1 + (r3-r2) F3 + (r4-r3 + r3-r2) F4
+          = vb1*f1 + vb2*f3 + (vb3+vb2)*f4
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+//template<int NEWTON_BOND>
+KOKKOS_INLINE_FUNCTION
+void DihedralOPLSKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i1, const int i2, const int i3, const int i4,
+                        F_FLOAT &edihedral, F_FLOAT *f1, F_FLOAT *f3, F_FLOAT *f4,
+                        const F_FLOAT &vb1x, const F_FLOAT &vb1y, const F_FLOAT &vb1z,
+                        const F_FLOAT &vb2x, const F_FLOAT &vb2y, const F_FLOAT &vb2z,
+                        const F_FLOAT &vb3x, const F_FLOAT &vb3y, const F_FLOAT &vb3z) const
+{
+  E_FLOAT edihedralquarter;
+  F_FLOAT v[6];
+
+  // The eatom and vatom arrays are atomic
+  Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_eatom = k_eatom.view<DeviceType>();
+  Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_vatom = k_vatom.view<DeviceType>();
+
+  if (eflag_either) {
+    if (eflag_global) {
+      if (newton_bond) ev.evdwl += edihedral;
+      else {
+        edihedralquarter = 0.25*edihedral;
+        if (i1 < nlocal) ev.evdwl += edihedralquarter;
+        if (i2 < nlocal) ev.evdwl += edihedralquarter;
+        if (i3 < nlocal) ev.evdwl += edihedralquarter;
+        if (i4 < nlocal) ev.evdwl += edihedralquarter;
+      }
+    }
+    if (eflag_atom) {
+      edihedralquarter = 0.25*edihedral;
+      if (newton_bond || i1 < nlocal) v_eatom[i1] += edihedralquarter;
+      if (newton_bond || i2 < nlocal) v_eatom[i2] += edihedralquarter;
+      if (newton_bond || i3 < nlocal) v_eatom[i3] += edihedralquarter;
+      if (newton_bond || i4 < nlocal) v_eatom[i4] += edihedralquarter;
+    }
+  }
+
+  if (vflag_either) {
+    v[0] = vb1x*f1[0] + vb2x*f3[0] + (vb3x+vb2x)*f4[0];
+    v[1] = vb1y*f1[1] + vb2y*f3[1] + (vb3y+vb2y)*f4[1];
+    v[2] = vb1z*f1[2] + vb2z*f3[2] + (vb3z+vb2z)*f4[2];
+    v[3] = vb1x*f1[1] + vb2x*f3[1] + (vb3x+vb2x)*f4[1];
+    v[4] = vb1x*f1[2] + vb2x*f3[2] + (vb3x+vb2x)*f4[2];
+    v[5] = vb1y*f1[2] + vb2y*f3[2] + (vb3y+vb2y)*f4[2];
+
+    if (vflag_global) {
+      if (newton_bond) {
+        ev.v[0] += v[0];
+        ev.v[1] += v[1];
+        ev.v[2] += v[2];
+        ev.v[3] += v[3];
+        ev.v[4] += v[4];
+        ev.v[5] += v[5];
+      } else {
+        if (i1 < nlocal) {
+          ev.v[0] += 0.25*v[0];
+          ev.v[1] += 0.25*v[1];
+          ev.v[2] += 0.25*v[2];
+          ev.v[3] += 0.25*v[3];
+          ev.v[4] += 0.25*v[4];
+          ev.v[5] += 0.25*v[5];
+        }
+        if (i2 < nlocal) {
+          ev.v[0] += 0.25*v[0];
+          ev.v[1] += 0.25*v[1];
+          ev.v[2] += 0.25*v[2];
+          ev.v[3] += 0.25*v[3];
+          ev.v[4] += 0.25*v[4];
+          ev.v[5] += 0.25*v[5];
+        }
+        if (i3 < nlocal) {
+          ev.v[0] += 0.25*v[0];
+          ev.v[1] += 0.25*v[1];
+          ev.v[2] += 0.25*v[2];
+          ev.v[3] += 0.25*v[3];
+          ev.v[4] += 0.25*v[4];
+          ev.v[5] += 0.25*v[5];
+        }
+        if (i4 < nlocal) {
+          ev.v[0] += 0.25*v[0];
+          ev.v[1] += 0.25*v[1];
+          ev.v[2] += 0.25*v[2];
+          ev.v[3] += 0.25*v[3];
+          ev.v[4] += 0.25*v[4];
+          ev.v[5] += 0.25*v[5];
+        }
+      }
+    }
+
+    if (vflag_atom) {
+      if (newton_bond || i1 < nlocal) {
+        v_vatom(i1,0) += 0.25*v[0];
+        v_vatom(i1,1) += 0.25*v[1];
+        v_vatom(i1,2) += 0.25*v[2];
+        v_vatom(i1,3) += 0.25*v[3];
+        v_vatom(i1,4) += 0.25*v[4];
+        v_vatom(i1,5) += 0.25*v[5];
+      }
+      if (newton_bond || i2 < nlocal) {
+        v_vatom(i2,0) += 0.25*v[0];
+        v_vatom(i2,1) += 0.25*v[1];
+        v_vatom(i2,2) += 0.25*v[2];
+        v_vatom(i2,3) += 0.25*v[3];
+        v_vatom(i2,4) += 0.25*v[4];
+        v_vatom(i2,5) += 0.25*v[5];
+      }
+      if (newton_bond || i3 < nlocal) {
+        v_vatom(i3,0) += 0.25*v[0];
+        v_vatom(i3,1) += 0.25*v[1];
+        v_vatom(i3,2) += 0.25*v[2];
+        v_vatom(i3,3) += 0.25*v[3];
+        v_vatom(i3,4) += 0.25*v[4];
+        v_vatom(i3,5) += 0.25*v[5];
+      }
+      if (newton_bond || i4 < nlocal) {
+        v_vatom(i4,0) += 0.25*v[0];
+        v_vatom(i4,1) += 0.25*v[1];
+        v_vatom(i4,2) += 0.25*v[2];
+        v_vatom(i4,3) += 0.25*v[3];
+        v_vatom(i4,4) += 0.25*v[4];
+        v_vatom(i4,5) += 0.25*v[5];
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template class DihedralOPLSKokkos<LMPDeviceType>;
+#ifdef KOKKOS_HAVE_CUDA
+template class DihedralOPLSKokkos<LMPHostType>;
+#endif
\ No newline at end of file
diff --git a/src/KOKKOS/dihedral_opls_kokkos.h b/src/KOKKOS/dihedral_opls_kokkos.h
new file mode 100755
index 0000000000..07432e9ff6
--- /dev/null
+++ b/src/KOKKOS/dihedral_opls_kokkos.h
@@ -0,0 +1,101 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef DIHEDRAL_CLASS
+
+DihedralStyle(charmm/kk,DihedralOPLSKokkos<LMPDeviceType>)
+DihedralStyle(charmm/kk/device,DihedralOPLSKokkos<LMPDeviceType>)
+DihedralStyle(charmm/kk/host,DihedralOPLSKokkos<LMPHostType>)
+
+#else
+
+#ifndef LMP_DIHEDRAL_OPLS_KOKKOS_H
+#define LMP_DIHEDRAL_OPLS_KOKKOS_H
+
+#include "dihedral_opls.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+template<int NEWTON_BOND, int EVFLAG>
+struct TagDihedralOPLSCompute{};
+
+template<class DeviceType>
+class DihedralOPLSKokkos : public DihedralOPLS {
+ public:
+  typedef DeviceType device_type;
+  typedef EV_FLOAT value_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  DihedralOPLSKokkos(class LAMMPS *);
+  virtual ~DihedralOPLSKokkos();
+  virtual void compute(int, int);
+  virtual void coeff(int, char **);
+
+  template<int NEWTON_BOND, int EVFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagDihedralOPLSCompute<NEWTON_BOND,EVFLAG>, const int&, EV_FLOAT&) const;
+
+  template<int NEWTON_BOND, int EVFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagDihedralOPLSCompute<NEWTON_BOND,EVFLAG>, const int&) const;
+
+  //template<int NEWTON_BOND>
+  KOKKOS_INLINE_FUNCTION
+  void ev_tally(EV_FLOAT &ev, const int i1, const int i2, const int i3, const int i4,
+                          F_FLOAT &edihedral, F_FLOAT *f1, F_FLOAT *f3, F_FLOAT *f4,
+                          const F_FLOAT &vb1x, const F_FLOAT &vb1y, const F_FLOAT &vb1z,
+                          const F_FLOAT &vb2x, const F_FLOAT &vb2y, const F_FLOAT &vb2z,
+                          const F_FLOAT &vb3x, const F_FLOAT &vb3y, const F_FLOAT &vb3z) const;
+
+ protected:
+  class AtomKokkos *atomKK;
+  class NeighborKokkos *neighborKK;
+ 
+  typename AT::t_x_array_randomread x;
+  typename AT::t_f_array f;
+  typename AT::t_int_2d dihedrallist;
+
+  DAT::tdual_efloat_1d k_eatom;
+  DAT::tdual_virial_array k_vatom;
+  DAT::t_efloat_1d d_eatom;
+  DAT::t_virial_array d_vatom;
+
+  int nlocal,newton_bond;
+  int eflag,vflag;
+
+  DAT::tdual_int_scalar k_warning_flag;
+  typename AT::t_int_scalar d_warning_flag;
+  HAT::t_int_scalar h_warning_flag;
+
+  DAT::tdual_ffloat_1d k_k1;
+  DAT::tdual_ffloat_1d k_k2;
+  DAT::tdual_ffloat_1d k_k3;
+  DAT::tdual_ffloat_1d k_k4;
+
+  DAT::t_ffloat_1d d_k1;
+  DAT::t_ffloat_1d d_k2;
+  DAT::t_ffloat_1d d_k3;
+  DAT::t_ffloat_1d d_k4;
+
+  virtual void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/KOKKOS/improper_harmonic_kokkos.cpp b/src/KOKKOS/improper_harmonic_kokkos.cpp
new file mode 100755
index 0000000000..4f96a65c1d
--- /dev/null
+++ b/src/KOKKOS/improper_harmonic_kokkos.cpp
@@ -0,0 +1,472 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#include "mpi.h"
+#include "math.h"
+#include "stdlib.h"
+#include "improper_harmonic_kokkos.h"
+#include "atom_kokkos.h"
+#include "comm.h"
+#include "neighbor_kokkos.h"
+#include "domain.h"
+#include "force.h"
+#include "update.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define TOLERANCE 0.05
+#define SMALL     0.001
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+ImproperHarmonicKokkos<DeviceType>::ImproperHarmonicKokkos(LAMMPS *lmp) : ImproperHarmonic(lmp)
+{
+  atomKK = (AtomKokkos *) atom;
+  neighborKK = (NeighborKokkos *) neighbor;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+
+  k_warning_flag = DAT::tdual_int_scalar("Dihedral:warning_flag");
+  d_warning_flag = k_warning_flag.view<DeviceType>();
+  h_warning_flag = k_warning_flag.h_view;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+ImproperHarmonicKokkos<DeviceType>::~ImproperHarmonicKokkos()
+{
+  if (!copymode) {
+    memory->destroy_kokkos(k_eatom,eatom);
+    memory->destroy_kokkos(k_vatom,vatom);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ImproperHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = 0;
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memory->destroy_kokkos(k_eatom,eatom);
+    memory->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
+    d_eatom = k_eatom.d_view;
+  }
+  if (vflag_atom) {
+    memory->destroy_kokkos(k_vatom,vatom);
+    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");
+    d_vatom = k_vatom.d_view;
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  k_k.template sync<DeviceType>();
+  k_chi.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  neighborKK->k_improperlist.template sync<DeviceType>();
+  improperlist = neighborKK->k_improperlist.view<DeviceType>();
+  int nimproperlist = neighborKK->nimproperlist;
+  nlocal = atom->nlocal;
+  newton_bond = force->newton_bond;
+
+  h_warning_flag() = 0;
+  k_warning_flag.template modify<LMPHostType>();
+  k_warning_flag.template sync<DeviceType>();
+
+  copymode = 1;
+
+  // loop over neighbors of my atoms
+
+  EV_FLOAT ev;
+
+  if (evflag) {
+    if (newton_bond) {
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagImproperHarmonicCompute<1,1> >(0,nimproperlist),*this,ev);
+    } else {
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagImproperHarmonicCompute<0,1> >(0,nimproperlist),*this,ev);
+    }
+  } else {
+    if (newton_bond) {
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagImproperHarmonicCompute<1,0> >(0,nimproperlist),*this);
+    } else {
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagImproperHarmonicCompute<0,0> >(0,nimproperlist),*this);
+    }
+  }
+  DeviceType::fence();
+
+  // error check
+
+  k_warning_flag.template modify<DeviceType>();
+  k_warning_flag.template sync<LMPHostType>();
+  if (h_warning_flag())
+    error->warning(FLERR,"Dihedral problem",0);
+
+  if (eflag_global) energy += ev.evdwl;
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.template sync<LMPHostType>();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.template sync<LMPHostType>();
+  }
+
+  copymode = 0;
+}
+
+template<class DeviceType>
+template<int NEWTON_BOND, int EVFLAG>
+KOKKOS_INLINE_FUNCTION
+void ImproperHarmonicKokkos<DeviceType>::operator()(TagImproperHarmonicCompute<NEWTON_BOND,EVFLAG>, const int &n, EV_FLOAT& ev) const {
+
+  // The f array is atomic
+  Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_f = f;
+
+  const int i1 = improperlist(n,0);
+  const int i2 = improperlist(n,1);
+  const int i3 = improperlist(n,2);
+  const int i4 = improperlist(n,3);
+  const int type = improperlist(n,4);
+
+  // geometry of 4-body
+
+  const F_FLOAT vb1x = x(i1,0) - x(i2,0);
+  const F_FLOAT vb1y = x(i1,1) - x(i2,1);
+  const F_FLOAT vb1z = x(i1,2) - x(i2,2);
+
+  const F_FLOAT vb2x = x(i3,0) - x(i2,0);
+  const F_FLOAT vb2y = x(i3,1) - x(i2,1);
+  const F_FLOAT vb2z = x(i3,2) - x(i2,2);
+
+  const F_FLOAT vb3x = x(i4,0) - x(i3,0);
+  const F_FLOAT vb3y = x(i4,1) - x(i3,1);
+  const F_FLOAT vb3z = x(i4,2) - x(i3,2);
+
+  const F_FLOAT ss1 = 1.0 / (vb1x*vb1x + vb1y*vb1y + vb1z*vb1z);
+  const F_FLOAT ss2 = 1.0 / (vb2x*vb2x + vb2y*vb2y + vb2z*vb2z);
+  const F_FLOAT ss3 = 1.0 / (vb3x*vb3x + vb3y*vb3y + vb3z*vb3z);
+
+  const F_FLOAT r1 = sqrt(ss1);
+  const F_FLOAT r2 = sqrt(ss2);
+  const F_FLOAT r3 = sqrt(ss3);
+
+  // sin and cos of improper
+
+  const F_FLOAT c0 = (vb1x * vb3x + vb1y * vb3y + vb1z * vb3z) * r1 * r3;
+  const F_FLOAT c1 = (vb1x * vb2x + vb1y * vb2y + vb1z * vb2z) * r1 * r2;
+  const F_FLOAT c2 = -(vb3x * vb2x + vb3y * vb2y + vb3z * vb2z) * r3 * r2;
+
+  F_FLOAT s1 = 1.0 - c1*c1;
+  if (s1 < SMALL) s1 = SMALL;
+  s1 = 1.0 / s1;
+
+  F_FLOAT s2 = 1.0 - c2*c2;
+  if (s2 < SMALL) s2 = SMALL;
+  s2 = 1.0 / s2;
+
+  F_FLOAT s12 = sqrt(s1*s2);
+  F_FLOAT c = (c1*c2 + c0) * s12;
+
+  // error check
+
+  if ((c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) && !d_warning_flag())
+    Kokkos::atomic_fetch_add(&d_warning_flag(),1);
+
+  if (c > 1.0) c = 1.0;
+  if (c < -1.0) c = -1.0;
+
+  F_FLOAT s = sqrt(1.0 - c*c);
+  if (s < SMALL) s = SMALL;
+
+  // force & energy
+
+  const F_FLOAT domega = acos(c) - d_chi[type];
+  F_FLOAT a = d_k[type] * domega;
+
+  F_FLOAT eimproper = 0.0; 
+  if (eflag) eimproper = a*domega;
+
+  a = -a * 2.0/s;
+  c = c * a;
+  s12 = s12 * a;
+  const F_FLOAT a11 = c*ss1*s1;
+  const F_FLOAT a22 = -ss2 * (2.0*c0*s12 - c*(s1+s2));
+  const F_FLOAT a33 = c*ss3*s2;
+  const F_FLOAT a12 = -r1*r2*(c1*c*s1 + c2*s12);
+  const F_FLOAT a13 = -r1*r3*s12;
+  const F_FLOAT a23 = r2*r3*(c2*c*s2 + c1*s12);
+
+  const F_FLOAT sx2  = a22*vb2x + a23*vb3x + a12*vb1x;
+  const F_FLOAT sy2  = a22*vb2y + a23*vb3y + a12*vb1y;
+  const F_FLOAT sz2  = a22*vb2z + a23*vb3z + a12*vb1z;
+
+  F_FLOAT f1[3],f2[3],f3[3],f4[3];
+  f1[0] = a12*vb2x + a13*vb3x + a11*vb1x;
+  f1[1] = a12*vb2y + a13*vb3y + a11*vb1y;
+  f1[2] = a12*vb2z + a13*vb3z + a11*vb1z;
+
+  f2[0] = -sx2 - f1[0];
+  f2[1] = -sy2 - f1[1];
+  f2[2] = -sz2 - f1[2];
+
+  f4[0] = a23*vb2x + a33*vb3x + a13*vb1x;
+  f4[1] = a23*vb2y + a33*vb3y + a13*vb1y;
+  f4[2] = a23*vb2z + a33*vb3z + a13*vb1z;
+
+  f3[0] = sx2 - f4[0];
+  f3[1] = sy2 - f4[1];
+  f3[2] = sz2 - f4[2];
+
+  // apply force to each of 4 atoms
+
+  if (NEWTON_BOND || i1 < nlocal) {
+    a_f(i1,0) += f1[0];
+    a_f(i1,1) += f1[1];
+    a_f(i1,2) += f1[2];
+  }
+
+  if (NEWTON_BOND || i2 < nlocal) {
+    a_f(i2,0) += f2[0];
+    a_f(i2,1) += f2[1];
+    a_f(i2,2) += f2[2];
+  }
+
+  if (NEWTON_BOND || i3 < nlocal) {
+    a_f(i3,0) += f3[0];
+    a_f(i3,1) += f3[1];
+    a_f(i3,2) += f3[2];
+  }
+
+  if (NEWTON_BOND || i4 < nlocal) {
+    a_f(i4,0) += f4[0];
+    a_f(i4,1) += f4[1];
+    a_f(i4,2) += f4[2];
+  }
+
+  if (EVFLAG)
+    ev_tally(ev,i1,i2,i3,i4,eimproper,f1,f3,f4,
+             vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z);
+}
+
+template<class DeviceType>
+template<int NEWTON_BOND, int EVFLAG>
+KOKKOS_INLINE_FUNCTION
+void ImproperHarmonicKokkos<DeviceType>::operator()(TagImproperHarmonicCompute<NEWTON_BOND,EVFLAG>, const int &n) const {
+  EV_FLOAT ev;
+  this->template operator()<NEWTON_BOND,EVFLAG>(TagImproperHarmonicCompute<NEWTON_BOND,EVFLAG>(), n, ev);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ImproperHarmonicKokkos<DeviceType>::allocate()
+{
+  ImproperHarmonic::allocate();
+
+  int n = atom->nimpropertypes;
+  k_k = DAT::tdual_ffloat_1d("ImproperHarmonic::k",n+1);
+  k_chi = DAT::tdual_ffloat_1d("ImproperHarmonic::chi",n+1);
+
+  d_k = k_k.d_view;
+  d_chi = k_chi.d_view;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one type
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ImproperHarmonicKokkos<DeviceType>::coeff(int narg, char **arg)
+{
+  ImproperHarmonic::coeff(narg, arg);
+
+  int n = atom->nimpropertypes;
+  for (int i = 1; i <= n; i++) {
+    k_k.h_view[i] = k[i];
+    k_chi.h_view[i] = chi[i];
+  }
+
+  k_k.template modify<LMPHostType>();
+  k_chi.template modify<LMPHostType>();
+}
+
+/* ----------------------------------------------------------------------
+   tally energy and virial into global and per-atom accumulators
+   virial = r1F1 + r2F2 + r3F3 + r4F4 = (r1-r2) F1 + (r3-r2) F3 + (r4-r2) F4
+          = (r1-r2) F1 + (r3-r2) F3 + (r4-r3 + r3-r2) F4
+          = vb1*f1 + vb2*f3 + (vb3+vb2)*f4
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+//template<int NEWTON_BOND>
+KOKKOS_INLINE_FUNCTION
+void ImproperHarmonicKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i1, const int i2, const int i3, const int i4,
+                        F_FLOAT &eimproper, F_FLOAT *f1, F_FLOAT *f3, F_FLOAT *f4,
+                        const F_FLOAT &vb1x, const F_FLOAT &vb1y, const F_FLOAT &vb1z,
+                        const F_FLOAT &vb2x, const F_FLOAT &vb2y, const F_FLOAT &vb2z,
+                        const F_FLOAT &vb3x, const F_FLOAT &vb3y, const F_FLOAT &vb3z) const
+{
+  E_FLOAT eimproperquarter;
+  F_FLOAT v[6];
+
+  // The eatom and vatom arrays are atomic
+  Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_eatom = k_eatom.view<DeviceType>();
+  Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_vatom = k_vatom.view<DeviceType>();
+
+  if (eflag_either) {
+    if (eflag_global) {
+      if (newton_bond) ev.evdwl += eimproper;
+      else {
+        eimproperquarter = 0.25*eimproper;
+        if (i1 < nlocal) ev.evdwl += eimproperquarter;
+        if (i2 < nlocal) ev.evdwl += eimproperquarter;
+        if (i3 < nlocal) ev.evdwl += eimproperquarter;
+        if (i4 < nlocal) ev.evdwl += eimproperquarter;
+      }
+    }
+    if (eflag_atom) {
+      eimproperquarter = 0.25*eimproper;
+      if (newton_bond || i1 < nlocal) v_eatom[i1] += eimproperquarter;
+      if (newton_bond || i2 < nlocal) v_eatom[i2] += eimproperquarter;
+      if (newton_bond || i3 < nlocal) v_eatom[i3] += eimproperquarter;
+      if (newton_bond || i4 < nlocal) v_eatom[i4] += eimproperquarter;
+    }
+  }
+
+  if (vflag_either) {
+    v[0] = vb1x*f1[0] + vb2x*f3[0] + (vb3x+vb2x)*f4[0];
+    v[1] = vb1y*f1[1] + vb2y*f3[1] + (vb3y+vb2y)*f4[1];
+    v[2] = vb1z*f1[2] + vb2z*f3[2] + (vb3z+vb2z)*f4[2];
+    v[3] = vb1x*f1[1] + vb2x*f3[1] + (vb3x+vb2x)*f4[1];
+    v[4] = vb1x*f1[2] + vb2x*f3[2] + (vb3x+vb2x)*f4[2];
+    v[5] = vb1y*f1[2] + vb2y*f3[2] + (vb3y+vb2y)*f4[2];
+
+    if (vflag_global) {
+      if (newton_bond) {
+        ev.v[0] += v[0];
+        ev.v[1] += v[1];
+        ev.v[2] += v[2];
+        ev.v[3] += v[3];
+        ev.v[4] += v[4];
+        ev.v[5] += v[5];
+      } else {
+        if (i1 < nlocal) {
+          ev.v[0] += 0.25*v[0];
+          ev.v[1] += 0.25*v[1];
+          ev.v[2] += 0.25*v[2];
+          ev.v[3] += 0.25*v[3];
+          ev.v[4] += 0.25*v[4];
+          ev.v[5] += 0.25*v[5];
+        }
+        if (i2 < nlocal) {
+          ev.v[0] += 0.25*v[0];
+          ev.v[1] += 0.25*v[1];
+          ev.v[2] += 0.25*v[2];
+          ev.v[3] += 0.25*v[3];
+          ev.v[4] += 0.25*v[4];
+          ev.v[5] += 0.25*v[5];
+        }
+        if (i3 < nlocal) {
+          ev.v[0] += 0.25*v[0];
+          ev.v[1] += 0.25*v[1];
+          ev.v[2] += 0.25*v[2];
+          ev.v[3] += 0.25*v[3];
+          ev.v[4] += 0.25*v[4];
+          ev.v[5] += 0.25*v[5];
+        }
+        if (i4 < nlocal) {
+          ev.v[0] += 0.25*v[0];
+          ev.v[1] += 0.25*v[1];
+          ev.v[2] += 0.25*v[2];
+          ev.v[3] += 0.25*v[3];
+          ev.v[4] += 0.25*v[4];
+          ev.v[5] += 0.25*v[5];
+        }
+      }
+    }
+
+    if (vflag_atom) {
+      if (newton_bond || i1 < nlocal) {
+        v_vatom(i1,0) += 0.25*v[0];
+        v_vatom(i1,1) += 0.25*v[1];
+        v_vatom(i1,2) += 0.25*v[2];
+        v_vatom(i1,3) += 0.25*v[3];
+        v_vatom(i1,4) += 0.25*v[4];
+        v_vatom(i1,5) += 0.25*v[5];
+      }
+      if (newton_bond || i2 < nlocal) {
+        v_vatom(i2,0) += 0.25*v[0];
+        v_vatom(i2,1) += 0.25*v[1];
+        v_vatom(i2,2) += 0.25*v[2];
+        v_vatom(i2,3) += 0.25*v[3];
+        v_vatom(i2,4) += 0.25*v[4];
+        v_vatom(i2,5) += 0.25*v[5];
+      }
+      if (newton_bond || i3 < nlocal) {
+        v_vatom(i3,0) += 0.25*v[0];
+        v_vatom(i3,1) += 0.25*v[1];
+        v_vatom(i3,2) += 0.25*v[2];
+        v_vatom(i3,3) += 0.25*v[3];
+        v_vatom(i3,4) += 0.25*v[4];
+        v_vatom(i3,5) += 0.25*v[5];
+      }
+      if (newton_bond || i4 < nlocal) {
+        v_vatom(i4,0) += 0.25*v[0];
+        v_vatom(i4,1) += 0.25*v[1];
+        v_vatom(i4,2) += 0.25*v[2];
+        v_vatom(i4,3) += 0.25*v[3];
+        v_vatom(i4,4) += 0.25*v[4];
+        v_vatom(i4,5) += 0.25*v[5];
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template class ImproperHarmonicKokkos<LMPDeviceType>;
+#ifdef KOKKOS_HAVE_CUDA
+template class ImproperHarmonicKokkos<LMPHostType>;
+#endif
\ No newline at end of file
diff --git a/src/KOKKOS/improper_harmonic_kokkos.h b/src/KOKKOS/improper_harmonic_kokkos.h
new file mode 100755
index 0000000000..d48eb7b0aa
--- /dev/null
+++ b/src/KOKKOS/improper_harmonic_kokkos.h
@@ -0,0 +1,97 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef DIHEDRAL_CLASS
+
+ImproperStyle(harmonic/kk,ImproperHarmonicKokkos<LMPDeviceType>)
+ImproperStyle(harmonic/kk/device,ImproperHarmonicKokkos<LMPDeviceType>)
+ImproperStyle(harmonic/kk/host,ImproperHarmonicKokkos<LMPHostType>)
+
+#else
+
+#ifndef LMP_IMPROPER_HARMONIC_KOKKOS_H
+#define LMP_IMPROPER_HARMONIC_KOKKOS_H
+
+#include "improper_harmonic.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+template<int NEWTON_BOND, int EVFLAG>
+struct TagImproperHarmonicCompute{};
+
+template<class DeviceType>
+class ImproperHarmonicKokkos : public ImproperHarmonic {
+ public:
+  typedef DeviceType device_type;
+  typedef EV_FLOAT value_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  ImproperHarmonicKokkos(class LAMMPS *);
+  virtual ~ImproperHarmonicKokkos();
+  virtual void compute(int, int);
+  virtual void coeff(int, char **);
+
+  template<int NEWTON_BOND, int EVFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagImproperHarmonicCompute<NEWTON_BOND,EVFLAG>, const int&, EV_FLOAT&) const;
+
+  template<int NEWTON_BOND, int EVFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagImproperHarmonicCompute<NEWTON_BOND,EVFLAG>, const int&) const;
+
+  //template<int NEWTON_BOND>
+  KOKKOS_INLINE_FUNCTION
+  void ev_tally(EV_FLOAT &ev, const int i1, const int i2, const int i3, const int i4,
+                          F_FLOAT &eimproper, F_FLOAT *f1, F_FLOAT *f3, F_FLOAT *f4,
+                          const F_FLOAT &vb1x, const F_FLOAT &vb1y, const F_FLOAT &vb1z,
+                          const F_FLOAT &vb2x, const F_FLOAT &vb2y, const F_FLOAT &vb2z,
+                          const F_FLOAT &vb3x, const F_FLOAT &vb3y, const F_FLOAT &vb3z) const;
+
+ protected:
+  class AtomKokkos *atomKK;
+  class NeighborKokkos *neighborKK;
+ 
+  typename AT::t_x_array_randomread x;
+  typename AT::t_f_array f;
+  typename AT::t_int_2d improperlist;
+
+  DAT::tdual_efloat_1d k_eatom;
+  DAT::tdual_virial_array k_vatom;
+  DAT::t_efloat_1d d_eatom;
+  DAT::t_virial_array d_vatom;
+
+  int nlocal,newton_bond;
+  int eflag,vflag;
+
+  DAT::tdual_int_scalar k_warning_flag;
+  typename AT::t_int_scalar d_warning_flag;
+  HAT::t_int_scalar h_warning_flag;
+
+  DAT::tdual_ffloat_1d k_k;
+  DAT::tdual_ffloat_1d k_chi;
+
+  DAT::t_ffloat_1d d_k;
+  DAT::t_ffloat_1d d_chi;
+
+  virtual void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/KOKKOS/neigh_bond_kokkos.cpp b/src/KOKKOS/neigh_bond_kokkos.cpp
new file mode 100755
index 0000000000..e5c8f4de2f
--- /dev/null
+++ b/src/KOKKOS/neigh_bond_kokkos.cpp
@@ -0,0 +1,1284 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#include "neigh_bond_kokkos.h"
+#include "atom_kokkos.h"
+#include "atom_vec.h"
+#include "molecule.h"
+#include "force.h"
+#include "update.h"
+#include "domain_kokkos.h"
+#include "output.h"
+#include "thermo.h"
+#include "memory.h"
+#include "error.h"
+#include "modify.h"
+#include "fix.h"
+#include "string.h"
+#include "atom_masks.h"
+#include "domain.h"
+
+using namespace LAMMPS_NS;
+
+#define BONDDELTA 10000
+
+enum{IGNORE,WARN,ERROR};           // same as thermo.cpp
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+NeighBondKokkos<DeviceType>::NeighBondKokkos(LAMMPS *lmp) : Pointers(lmp)
+{
+  MPI_Comm_rank(world,&me);
+
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
+
+  k_nlist = DAT::tdual_int_scalar("NeighBond:nlist");
+  d_nlist = k_nlist.view<DeviceType>();
+  h_nlist = k_nlist.h_view;
+
+  k_fail_flag = DAT::tdual_int_scalar("NeighBond:fail_flag");
+  d_fail_flag = k_fail_flag.view<DeviceType>();
+  h_fail_flag = k_fail_flag.h_view;
+
+  maxbond = 0;
+  maxangle = 0;
+  maxdihedral = 0;
+  maximproper = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void NeighBondKokkos<DeviceType>::init_topology_kk() {
+
+  atomKK = (AtomKokkos *) atom;
+  atomKK->sync(Host,BOND_MASK | ANGLE_MASK | DIHEDRAL_MASK | IMPROPER_MASK);
+
+  // topology lists
+
+  // 1st time allocation of topology lists
+
+  if (atom->molecular && atom->nbonds && maxbond == 0) {
+    memory->destroy(neighbor->bondlist);
+    memory->create_kokkos(k_bondlist,neighbor->bondlist,maxbond,3,"neigh:neighbor->bondlist");
+  }
+
+  if (atom->molecular && atom->nangles && maxangle == 0) {
+    memory->destroy(neighbor->anglelist);
+    memory->create_kokkos(k_anglelist,neighbor->anglelist,maxangle,4,"neigh:neighbor->anglelist");
+  }
+
+  if (atom->molecular && atom->ndihedrals && maxdihedral == 0) {
+    memory->destroy(neighbor->dihedrallist);
+    memory->create_kokkos(k_dihedrallist,neighbor->dihedrallist,maxdihedral,5,"neigh:neighbor->dihedrallist");
+  }
+
+  if (atom->molecular && atom->nimpropers && maximproper == 0) {
+    memory->destroy(neighbor->improperlist);
+    memory->create_kokkos(k_improperlist,neighbor->improperlist,maximproper,5,"neigh:neighbor->improperlist");
+  }
+
+  // set flags that determine which topology neighboring routines to use
+  // bonds,etc can only be broken for atom->molecular = 1, not 2
+  // SHAKE sets bonds and angles negative
+  // bond_quartic sets bonds to 0
+  // delete_bonds sets all interactions negative
+
+  int i,m;
+  int bond_off = 0;
+  int angle_off = 0;
+  for (i = 0; i < modify->nfix; i++)
+    if (strcmp(modify->fix[i]->style,"shake") == 0)
+      bond_off = angle_off = 1;
+  if (force->bond && force->bond_match("quartic")) bond_off = 1;
+
+  if (atom->avec->bonds_allow && atom->molecular == 1) {
+    for (i = 0; i < atom->nlocal; i++) {
+      if (bond_off) break;
+      for (m = 0; m < atom->num_bond[i]; m++)
+        if (atom->bond_type[i][m] <= 0) bond_off = 1;
+    }
+  }
+
+  if (atom->avec->angles_allow && atom->molecular == 1) {
+    for (i = 0; i < atom->nlocal; i++) {
+      if (angle_off) break;
+      for (m = 0; m < atom->num_angle[i]; m++)
+        if (atom->angle_type[i][m] <= 0) angle_off = 1;
+    }
+  }
+
+  int dihedral_off = 0;
+  if (atom->avec->dihedrals_allow && atom->molecular == 1) {
+    for (i = 0; i < atom->nlocal; i++) {
+      if (dihedral_off) break;
+      for (m = 0; m < atom->num_dihedral[i]; m++)
+        if (atom->dihedral_type[i][m] <= 0) dihedral_off = 1;
+    }
+  }
+
+  int improper_off = 0;
+  if (atom->avec->impropers_allow && atom->molecular == 1) {
+    for (i = 0; i < atom->nlocal; i++) {
+      if (improper_off) break;
+      for (m = 0; m < atom->num_improper[i]; m++)
+        if (atom->improper_type[i][m] <= 0) improper_off = 1;
+    }
+  }
+
+  // sync on/off settings across all procs
+
+  int on_or_off = bond_off;
+  MPI_Allreduce(&on_or_off,&bond_off,1,MPI_INT,MPI_MAX,world);
+  on_or_off = angle_off;
+  MPI_Allreduce(&on_or_off,&angle_off,1,MPI_INT,MPI_MAX,world);
+  on_or_off = dihedral_off;
+  MPI_Allreduce(&on_or_off,&dihedral_off,1,MPI_INT,MPI_MAX,world);
+  on_or_off = improper_off;
+  MPI_Allreduce(&on_or_off,&improper_off,1,MPI_INT,MPI_MAX,world);
+
+  // set ptrs to topology build functions
+
+  if (atom->molecular == 2) bond_build_kk = &NeighBondKokkos<DeviceType>::bond_template;
+  else if (bond_off) bond_build_kk = &NeighBondKokkos<DeviceType>::bond_partial;
+  else bond_build_kk = &NeighBondKokkos<DeviceType>::bond_all;
+
+  if (atom->molecular == 2) angle_build_kk = &NeighBondKokkos<DeviceType>::angle_template;
+  else if (angle_off) angle_build_kk = &NeighBondKokkos<DeviceType>::angle_partial;
+  else angle_build_kk = &NeighBondKokkos<DeviceType>::angle_all;
+
+  if (atom->molecular == 2) dihedral_build_kk = &NeighBondKokkos<DeviceType>::dihedral_template;
+  else if (dihedral_off) dihedral_build_kk = &NeighBondKokkos<DeviceType>::dihedral_partial;
+  else dihedral_build_kk = &NeighBondKokkos<DeviceType>::dihedral_all;
+
+  if (atom->molecular == 2) improper_build_kk = &NeighBondKokkos<DeviceType>::improper_template;
+  else if (improper_off) improper_build_kk = &NeighBondKokkos<DeviceType>::improper_partial;
+  else improper_build_kk = &NeighBondKokkos<DeviceType>::improper_all;
+
+  // set topology neighbor list counts to 0
+  // in case all are turned off but potential is still defined
+
+  neighbor->nbondlist = neighbor->nanglelist = neighbor->ndihedrallist = neighbor->nimproperlist = 0;
+}
+
+/* ----------------------------------------------------------------------
+   build all topology neighbor lists every few timesteps
+   normally built with pair lists, but USER-CUDA separates them
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void NeighBondKokkos<DeviceType>::build_topology_kk()
+{
+  atomKK->sync(execution_space, X_MASK | TAG_MASK);
+  int nall = atom->nlocal + atom->nghost;
+
+  nlocal = atom->nlocal;
+  x = atomKK->k_x.view<DeviceType>();
+  tag = atomKK->k_tag.view<DeviceType>();
+  newton_bond = force->newton_bond;
+
+  lostbond = output->thermo->lostbond;
+
+  // don't yet have atom_map_kokkos routines, so move data from host to device
+
+  if (atom->map_style != 1)
+    error->all(FLERR,"Must use map style array with Kokkos for topology");
+
+  int* map_array_host = atom->get_map_array();
+  int map_size = atom->get_map_size();
+  k_map_array = DAT::tdual_int_1d("NeighBond:map_array",map_size);
+  for (int i=0; i<map_size; i++)
+    k_map_array.h_view[i] = map_array_host[i];
+  k_map_array.template modify<LMPHostType>();
+  k_map_array.template sync<DeviceType>();
+  map_array = k_map_array.view<DeviceType>();
+
+  int* sametag_host = atomKK->sametag;
+  k_sametag = DAT::tdual_int_1d("NeighBond:sametag",nall);
+  for (int i=0; i<nall; i++)
+    k_sametag.h_view[i] = sametag_host[i];
+  k_sametag.template modify<LMPHostType>();
+  k_sametag.template sync<DeviceType>();
+  sametag = k_sametag.view<DeviceType>();
+
+  if (force->bond) (this->*bond_build_kk)();
+  if (force->angle) (this->*angle_build_kk)();
+  if (force->dihedral) (this->*dihedral_build_kk)();
+  if (force->improper) (this->*improper_build_kk)();
+}
+
+/* ---------------------------------------------------------------------- */
+
+// bondlist, anglelist, dihedrallist, improperlist
+//   no longer store map_array() of the bond partners
+// instead store domain->closest_image() of the bond partners of atom I
+// this enables distances between list atoms to be calculated
+//   w/out invoking domain->minimium_image(), e.g. in bond->compute()
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void NeighBondKokkos<DeviceType>::bond_all()
+{
+  atomKK->sync(execution_space, BOND_MASK);
+  v_bondlist = k_bondlist.view<DeviceType>();
+  num_bond = atomKK->k_num_bond.view<DeviceType>();
+  bond_atom = atomKK->k_bond_atom.view<DeviceType>();
+  bond_type = atomKK->k_bond_type.view<DeviceType>();
+
+  // Cannot grow a Kokkos view in a parallel loop, so
+  //  if the capacity of the list is exceeded, count the size
+  //  needed, reallocate on the host, and then
+  //  repeat the parallel loop again
+
+  do {
+    nmissing = 0;
+
+    h_nlist() = 0;
+    k_nlist.template modify<LMPHostType>();
+    k_nlist.template sync<DeviceType>();
+
+    h_fail_flag() = 0;
+    k_fail_flag.template modify<LMPHostType>();
+    k_fail_flag.template sync<DeviceType>();
+
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagNeighBondBondAll>(0,nlocal),*this,nmissing);
+    DeviceType::fence();
+
+    k_nlist.template modify<DeviceType>();
+    k_nlist.template sync<LMPHostType>();
+    neighbor->nbondlist = h_nlist();
+
+    k_fail_flag.template modify<DeviceType>();
+    k_fail_flag.template sync<LMPHostType>();
+    if (h_fail_flag()) {
+      maxbond = neighbor->nbondlist + BONDDELTA;
+      memory->grow_kokkos(k_bondlist,neighbor->bondlist,maxbond,3,"neighbor:neighbor->bondlist");
+      v_bondlist = k_bondlist.view<DeviceType>();
+    }
+  } while (h_fail_flag());
+
+  if (nmissing && lostbond == ERROR) {
+    char str[128];
+    sprintf(str,"Bond atoms missing on proc %d at step " BIGINT_FORMAT,
+            me,update->ntimestep);
+    error->one(FLERR,str);
+  }
+
+  if (neighbor->cluster_check) bond_check();
+  if (lostbond == IGNORE) return;
+
+  int all;
+  MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
+  if (all) {
+    char str[128];
+    sprintf(str,
+            "Bond atoms missing at step " BIGINT_FORMAT,update->ntimestep);
+    if (me == 0) error->warning(FLERR,str);
+  }
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void NeighBondKokkos<DeviceType>::operator()(TagNeighBondBondAll, const int &i, int &nmissing) const {
+  for (int m = 0; m < num_bond[i]; m++) {
+    int atom1 = map_array(bond_atom(i,m));
+    if (atom1 == -1) {
+      nmissing++;
+      if (lostbond == ERROR) return;
+      continue;
+    }
+    atom1 = closest_image(i,atom1);
+    if (newton_bond || i < atom1) {
+      const int nbondlist = Kokkos::atomic_fetch_add(&d_nlist(),1);
+      if (nbondlist >= maxbond && !d_fail_flag())
+        Kokkos::atomic_fetch_add(&d_fail_flag(),1);
+      if (d_fail_flag()) continue;
+      v_bondlist(nbondlist,0) = i;
+      v_bondlist(nbondlist,1) = atom1;
+      v_bondlist(nbondlist,2) = bond_type(i,m);
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void NeighBondKokkos<DeviceType>::bond_template()
+{
+  error->all(FLERR,"Cannot (yet) use molecular templates with Kokkos");
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void NeighBondKokkos<DeviceType>::bond_partial()
+{
+  atomKK->sync(execution_space, BOND_MASK);
+  v_bondlist = k_bondlist.view<DeviceType>();
+  num_bond = atomKK->k_num_bond.view<DeviceType>();
+  bond_atom = atomKK->k_bond_atom.view<DeviceType>();
+  bond_type = atomKK->k_bond_type.view<DeviceType>();
+
+  // Cannot grow a Kokkos view in a parallel loop, so
+  //  if the capacity of the list is exceeded, count the size
+  //  needed, reallocate on the host, and then
+  //  repeat the parallel loop again
+
+  do {
+    nmissing = 0;
+
+    h_nlist() = 0;
+    k_nlist.template modify<LMPHostType>();
+    k_nlist.template sync<DeviceType>();
+
+    h_fail_flag() = 0;
+    k_fail_flag.template modify<LMPHostType>();
+    k_fail_flag.template sync<DeviceType>();
+
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagNeighBondBondAll>(0,nlocal),*this,nmissing);
+    DeviceType::fence();
+
+    k_nlist.template modify<DeviceType>();
+    k_nlist.template sync<LMPHostType>();
+    neighbor->nbondlist = h_nlist();
+
+    k_fail_flag.template modify<DeviceType>();
+    k_fail_flag.template sync<LMPHostType>();
+    if (h_fail_flag()) {
+      maxbond = neighbor->nbondlist + BONDDELTA;
+      memory->grow_kokkos(k_bondlist,neighbor->bondlist,maxbond,3,"neighbor:neighbor->bondlist");
+      v_bondlist = k_bondlist.view<DeviceType>();
+    }
+  } while (h_fail_flag());
+
+  if (nmissing && lostbond == ERROR) {
+    char str[128];
+    sprintf(str,"Bond atoms missing on proc %d at step " BIGINT_FORMAT,
+            me,update->ntimestep);
+    error->one(FLERR,str);
+  }
+
+  if (neighbor->cluster_check) bond_check();
+  if (lostbond == IGNORE) return;
+
+  int all;
+  MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
+  if (all) {
+    char str[128];
+    sprintf(str,
+            "Bond atoms missing at step " BIGINT_FORMAT,update->ntimestep);
+    if (me == 0) error->warning(FLERR,str);
+  }
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void NeighBondKokkos<DeviceType>::operator()(TagNeighBondBondPartial, const int &i, int &nmissing) const {
+  for (int m = 0; m < num_bond[i]; m++) {
+    if (bond_type(i,m) <= 0) continue;
+    int atom1 = map_array(bond_atom(i,m));
+    if (atom1 == -1) {
+      nmissing++;
+      if (lostbond == ERROR) return;
+      continue;
+    }
+    atom1 = closest_image(i,atom1);
+    if (newton_bond || i < atom1) {
+      const int nbondlist = Kokkos::atomic_fetch_add(&d_nlist(),1);
+      if (nbondlist >= maxbond && !d_fail_flag())
+        Kokkos::atomic_fetch_add(&d_fail_flag(),1);
+      if (d_fail_flag()) continue;
+      v_bondlist(nbondlist,0) = i;
+      v_bondlist(nbondlist,1) = atom1;
+      v_bondlist(nbondlist,2) = bond_type(i,m);
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void NeighBondKokkos<DeviceType>::bond_check()
+{
+  int flag = 0;
+
+  update_domain_variables();
+
+  Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagNeighBondBondCheck>(0,neighbor->nbondlist),*this,flag);
+  DeviceType::fence();
+
+  int flag_all;
+  MPI_Allreduce(&flag,&flag_all,1,MPI_INT,MPI_SUM,world);
+  if (flag_all) error->all(FLERR,"Bond extent > half of periodic box length");
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void NeighBondKokkos<DeviceType>::operator()(TagNeighBondBondCheck, const int &m, int &flag) const {
+  const int i = v_bondlist(m,0);
+  const int j = v_bondlist(m,1);
+  X_FLOAT dxstart,dystart,dzstart;
+  X_FLOAT dx,dy,dz;
+  dxstart = dx = x(i,0) - x(j,0);
+  dystart = dy = x(i,1) - x(j,1);
+  dzstart = dz = x(i,2) - x(j,2);
+  minimum_image(dx,dy,dz);
+  if (dx != dxstart || dy != dystart || dz != dzstart) flag = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void NeighBondKokkos<DeviceType>::angle_all()
+{
+  atomKK->sync(execution_space, ANGLE_MASK);
+  v_anglelist = k_anglelist.view<DeviceType>();
+  num_angle = atomKK->k_num_angle.view<DeviceType>();
+  angle_atom1 = atomKK->k_angle_atom1.view<DeviceType>();
+  angle_atom2 = atomKK->k_angle_atom2.view<DeviceType>();
+  angle_atom3 = atomKK->k_angle_atom3.view<DeviceType>();
+  angle_type = atomKK->k_angle_type.view<DeviceType>();
+
+  // Cannot grow a Kokkos view in a parallel loop, so
+  //  if the capacity of the list is exceeded, count the size
+  //  needed, reallocate on the host, and then
+  //  repeat the parallel loop again
+
+  do {
+    nmissing = 0;
+
+    h_nlist() = 0;
+    k_nlist.template modify<LMPHostType>();
+    k_nlist.template sync<DeviceType>();
+
+    h_fail_flag() = 0;
+    k_fail_flag.template modify<LMPHostType>();
+    k_fail_flag.template sync<DeviceType>();
+
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagNeighBondAngleAll>(0,nlocal),*this,nmissing);
+    DeviceType::fence();
+
+    k_nlist.template modify<DeviceType>();
+    k_nlist.template sync<LMPHostType>();
+    neighbor->nanglelist = h_nlist();
+
+    k_fail_flag.template modify<DeviceType>();
+    k_fail_flag.template sync<LMPHostType>();
+    if (h_fail_flag()) {
+      maxangle = neighbor->nanglelist + BONDDELTA;
+      memory->grow_kokkos(k_anglelist,neighbor->anglelist,maxangle,4,"neighbor:neighbor->anglelist");
+      v_anglelist = k_anglelist.view<DeviceType>();
+    }
+  } while (h_fail_flag());
+
+  if (nmissing && lostbond == ERROR) {
+    char str[128];
+    sprintf(str,"Angle atoms missing on proc %d at step " BIGINT_FORMAT,
+            me,update->ntimestep);
+    error->one(FLERR,str);
+  }
+
+  if (neighbor->cluster_check) angle_check();
+  if (lostbond == IGNORE) return;
+
+  int all;
+  MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
+  if (all) {
+    char str[128];
+    sprintf(str,
+            "Angle atoms missing at step " BIGINT_FORMAT,update->ntimestep);
+    if (me == 0) error->warning(FLERR,str);
+  }
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void NeighBondKokkos<DeviceType>::operator()(TagNeighBondAngleAll, const int &i, int &nmissing) const {
+  for (int m = 0; m < num_angle[i]; m++) {
+    int atom1 = map_array(angle_atom1(i,m));
+    int atom2 = map_array(angle_atom2(i,m));
+    int atom3 = map_array(angle_atom3(i,m));
+    if (atom1 == -1 || atom2 == -1 || atom3 == -1) {
+      nmissing++;
+      if (lostbond == ERROR) return;
+      continue;
+    }
+    atom1 = closest_image(i,atom1);
+    atom2 = closest_image(i,atom2);
+    atom3 = closest_image(i,atom3);
+    if (newton_bond || (i <= atom1 && i <= atom2 && i <= atom3)) {
+      const int nanglelist = Kokkos::atomic_fetch_add(&d_nlist(),1);
+      if (nanglelist >= maxangle && !d_fail_flag())
+        Kokkos::atomic_fetch_add(&d_fail_flag(),1);
+      if (d_fail_flag()) continue;
+      v_anglelist(nanglelist,0) = atom1;
+      v_anglelist(nanglelist,1) = atom2;
+      v_anglelist(nanglelist,2) = atom3;
+      v_anglelist(nanglelist,3) = angle_type(i,m);
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void NeighBondKokkos<DeviceType>::angle_template()
+{
+  error->all(FLERR,"Cannot (yet) use molecular templates with Kokkos");
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void NeighBondKokkos<DeviceType>::angle_partial()
+{
+  atomKK->sync(execution_space, ANGLE_MASK);
+  v_anglelist = k_anglelist.view<DeviceType>();
+  num_angle = atomKK->k_num_angle.view<DeviceType>();
+  angle_atom1 = atomKK->k_angle_atom1.view<DeviceType>();
+  angle_atom2 = atomKK->k_angle_atom2.view<DeviceType>();
+  angle_atom3 = atomKK->k_angle_atom3.view<DeviceType>();
+  angle_type = atomKK->k_angle_type.view<DeviceType>();
+
+  // Cannot grow a Kokkos view in a parallel loop, so
+  //  if the capacity of the list is exceeded, count the size
+  //  needed, reallocate on the host, and then
+  //  repeat the parallel loop again
+
+  do {
+    nmissing = 0;
+
+    h_nlist() = 0;
+    k_nlist.template modify<LMPHostType>();
+    k_nlist.template sync<DeviceType>();
+
+    h_fail_flag() = 0;
+    k_fail_flag.template modify<LMPHostType>();
+    k_fail_flag.template sync<DeviceType>();
+
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagNeighBondAnglePartial>(0,nlocal),*this,nmissing);
+    DeviceType::fence();
+
+    k_nlist.template modify<DeviceType>();
+    k_nlist.template sync<LMPHostType>();
+    neighbor->nanglelist = h_nlist();
+
+    k_fail_flag.template modify<DeviceType>();
+    k_fail_flag.template sync<LMPHostType>();
+    if (h_fail_flag()) {
+      maxangle = neighbor->nanglelist + BONDDELTA;
+      memory->grow_kokkos(k_anglelist,neighbor->anglelist,maxangle,4,"neighbor:neighbor->anglelist");
+      v_anglelist = k_anglelist.view<DeviceType>();
+    }
+  } while (h_fail_flag());
+
+  if (nmissing && lostbond == ERROR) {
+    char str[128];
+    sprintf(str,"Angle atoms missing on proc %d at step " BIGINT_FORMAT,
+            me,update->ntimestep);
+    error->one(FLERR,str);
+  }
+
+  if (neighbor->cluster_check) angle_check();
+  if (lostbond == IGNORE) return;
+
+  int all;
+  MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
+  if (all) {
+    char str[128];
+    sprintf(str,
+            "Angle atoms missing at step " BIGINT_FORMAT,update->ntimestep);
+    if (me == 0) error->warning(FLERR,str);
+  }
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void NeighBondKokkos<DeviceType>::operator()(TagNeighBondAnglePartial, const int &i, int &nmissing) const {
+  for (int m = 0; m < num_angle[i]; m++) {
+    if (angle_type(i,m) <= 0) continue;
+    int atom1 = map_array(angle_atom1(i,m));
+    int atom2 = map_array(angle_atom2(i,m));
+    int atom3 = map_array(angle_atom3(i,m));
+    if (atom1 == -1 || atom2 == -1 || atom3 == -1) {
+      nmissing++;
+      if (lostbond == ERROR) return;
+      continue;
+    }
+    atom1 = closest_image(i,atom1);
+    atom2 = closest_image(i,atom2);
+    atom3 = closest_image(i,atom3);
+    if (newton_bond || (i <= atom1 && i <= atom2 && i <= atom3)) {
+      const int nanglelist = Kokkos::atomic_fetch_add(&d_nlist(),1);
+      if (nanglelist >= maxangle && !d_fail_flag())
+        Kokkos::atomic_fetch_add(&d_fail_flag(),1);
+      if (d_fail_flag()) continue;
+      v_anglelist(nanglelist,0) = atom1;
+      v_anglelist(nanglelist,1) = atom2;
+      v_anglelist(nanglelist,2) = atom3;
+      v_anglelist(nanglelist,3) = angle_type(i,m);
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void NeighBondKokkos<DeviceType>::angle_check()
+{
+  int flag = 0;
+
+  // check all 3 distances
+  // in case angle potential computes any of them
+
+  update_domain_variables();
+
+  Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagNeighBondAngleCheck>(0,neighbor->nanglelist),*this,flag);
+  DeviceType::fence();
+
+  int flag_all;
+  MPI_Allreduce(&flag,&flag_all,1,MPI_INT,MPI_SUM,world);
+  if (flag_all) error->all(FLERR,"Angle extent > half of periodic box length");
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void NeighBondKokkos<DeviceType>::operator()(TagNeighBondAngleCheck, const int &m, int &flag) const {
+  const int i = v_anglelist(m,0);
+  const int j = v_anglelist(m,1);
+  const int k = v_anglelist(m,2);
+  X_FLOAT dxstart,dystart,dzstart;
+  X_FLOAT dx,dy,dz;
+  dxstart = dx = x(i,0) - x(j,0);
+  dystart = dy = x(i,1) - x(j,1);
+  dzstart = dz = x(i,2) - x(j,2);
+  minimum_image(dx,dy,dz);
+  if (dx != dxstart || dy != dystart || dz != dzstart) flag = 1;
+  dxstart = dx = x(i,0) - x(k,0);
+  dystart = dy = x(i,1) - x(k,1);
+  dzstart = dz = x(i,2) - x(k,2);
+  minimum_image(dx,dy,dz);
+  if (dx != dxstart || dy != dystart || dz != dzstart) flag = 1;
+  dxstart = dx = x(j,0) - x(k,0);
+  dystart = dy = x(j,1) - x(k,1);
+  dzstart = dz = x(j,2) - x(k,2);
+  minimum_image(dx,dy,dz);
+  if (dx != dxstart || dy != dystart || dz != dzstart) flag = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void NeighBondKokkos<DeviceType>::dihedral_all()
+{
+  atomKK->sync(execution_space, DIHEDRAL_MASK);
+  v_dihedrallist = k_dihedrallist.view<DeviceType>();
+  num_dihedral = atomKK->k_num_dihedral.view<DeviceType>();
+  dihedral_atom1 = atomKK->k_dihedral_atom1.view<DeviceType>();
+  dihedral_atom2 = atomKK->k_dihedral_atom2.view<DeviceType>();
+  dihedral_atom3 = atomKK->k_dihedral_atom3.view<DeviceType>();
+  dihedral_atom4 = atomKK->k_dihedral_atom4.view<DeviceType>();
+  dihedral_type = atomKK->k_dihedral_type.view<DeviceType>();
+
+  // Cannot grow a Kokkos view in a parallel loop, so
+  //  if the capacity of the list is exceeded, count the size
+  //  needed, reallocate on the host, and then
+  //  repeat the parallel loop again
+
+  do {
+    nmissing = 0;
+
+    h_nlist() = 0;
+    k_nlist.template modify<LMPHostType>();
+    k_nlist.template sync<DeviceType>();
+
+    h_fail_flag() = 0;
+    k_fail_flag.template modify<LMPHostType>();
+    k_fail_flag.template sync<DeviceType>();
+
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagNeighBondDihedralAll>(0,nlocal),*this,nmissing);
+    DeviceType::fence();
+
+    k_nlist.template modify<DeviceType>();
+    k_nlist.template sync<LMPHostType>();
+    neighbor->ndihedrallist = h_nlist();
+
+    k_fail_flag.template modify<DeviceType>();
+    k_fail_flag.template sync<LMPHostType>();
+    if (h_fail_flag()) {
+      maxdihedral = neighbor->ndihedrallist + BONDDELTA;
+      memory->grow_kokkos(k_dihedrallist,neighbor->dihedrallist,maxdihedral,5,"neighbor:neighbor->dihedrallist");
+      v_dihedrallist = k_dihedrallist.view<DeviceType>();
+    }
+  } while (h_fail_flag());
+
+  if (nmissing && lostbond == ERROR) {
+    char str[128];
+    sprintf(str,"Dihedral atoms missing on proc %d at step " BIGINT_FORMAT,
+            me,update->ntimestep);
+    error->one(FLERR,str);
+  }
+
+  if (neighbor->cluster_check) dihedral_check(neighbor->ndihedrallist,v_dihedrallist);
+  if (lostbond == IGNORE) return;
+
+  int all;
+  MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
+  if (all) {
+    char str[128];
+    sprintf(str,
+            "Dihedral atoms missing at step " BIGINT_FORMAT,update->ntimestep);
+    if (me == 0) error->warning(FLERR,str);
+  }
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void NeighBondKokkos<DeviceType>::operator()(TagNeighBondDihedralAll, const int &i, int &nmissing) const {
+  for (int m = 0; m < num_dihedral[i]; m++) {
+    int atom1 = map_array(dihedral_atom1(i,m));
+    int atom2 = map_array(dihedral_atom2(i,m));
+    int atom3 = map_array(dihedral_atom3(i,m));
+    int atom4 = map_array(dihedral_atom4(i,m));
+    if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) {
+      nmissing++;
+      if (lostbond == ERROR) return;
+      continue;
+    }
+    atom1 = closest_image(i,atom1);
+    atom2 = closest_image(i,atom2);
+    atom3 = closest_image(i,atom3);
+    atom4 = closest_image(i,atom4);
+    if (newton_bond ||
+        (i <= atom1 && i <= atom2 && i <= atom3 && i <= atom4)) {
+      const int ndihedrallist = Kokkos::atomic_fetch_add(&d_nlist(),1);
+      if (ndihedrallist >= maxdihedral && !d_fail_flag())
+        Kokkos::atomic_fetch_add(&d_fail_flag(),1);
+      if (d_fail_flag()) continue;
+      v_dihedrallist(ndihedrallist,0) = atom1;
+      v_dihedrallist(ndihedrallist,1) = atom2;
+      v_dihedrallist(ndihedrallist,2) = atom3;
+      v_dihedrallist(ndihedrallist,3) = atom4;
+      v_dihedrallist(ndihedrallist,4) = dihedral_type(i,m);
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void NeighBondKokkos<DeviceType>::dihedral_template()
+{
+  error->all(FLERR,"Cannot (yet) use molecular templates with Kokkos");
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void NeighBondKokkos<DeviceType>::dihedral_partial()
+{
+  atomKK->sync(execution_space, DIHEDRAL_MASK);
+  v_dihedrallist = k_dihedrallist.view<DeviceType>();
+  num_dihedral = atomKK->k_num_dihedral.view<DeviceType>();
+  dihedral_atom1 = atomKK->k_dihedral_atom1.view<DeviceType>();
+  dihedral_atom2 = atomKK->k_dihedral_atom2.view<DeviceType>();
+  dihedral_atom3 = atomKK->k_dihedral_atom3.view<DeviceType>();
+  dihedral_atom4 = atomKK->k_dihedral_atom4.view<DeviceType>();
+  dihedral_type = atomKK->k_dihedral_type.view<DeviceType>();
+
+  // Cannot grow a Kokkos view in a parallel loop, so
+  //  if the capacity of the list is exceeded, count the size
+  //  needed, reallocate on the host, and then
+  //  repeat the parallel loop again
+
+  do {
+    nmissing = 0;
+
+    h_nlist() = 0;
+    k_nlist.template modify<LMPHostType>();
+    k_nlist.template sync<DeviceType>();
+
+    h_fail_flag() = 0;
+    k_fail_flag.template modify<LMPHostType>();
+    k_fail_flag.template sync<DeviceType>();
+
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagNeighBondDihedralPartial>(0,nlocal),*this,nmissing);
+    DeviceType::fence();
+
+    k_nlist.template modify<DeviceType>();
+    k_nlist.template sync<LMPHostType>();
+    neighbor->ndihedrallist = h_nlist();
+
+    k_fail_flag.template modify<DeviceType>();
+    k_fail_flag.template sync<LMPHostType>();
+    if (h_fail_flag()) {
+      maxdihedral = neighbor->ndihedrallist + BONDDELTA;
+      memory->grow_kokkos(k_dihedrallist,neighbor->dihedrallist,maxdihedral,5,"neighbor:neighbor->dihedrallist");
+      v_dihedrallist = k_dihedrallist.view<DeviceType>();
+    }
+  } while (h_fail_flag());
+
+  if (nmissing && lostbond == ERROR) {
+    char str[128];
+    sprintf(str,"Dihedral atoms missing on proc %d at step " BIGINT_FORMAT,
+            me,update->ntimestep);
+    error->one(FLERR,str);
+  }
+
+  if (neighbor->cluster_check) dihedral_check(neighbor->ndihedrallist,v_dihedrallist);
+  if (lostbond == IGNORE) return;
+
+  int all;
+  MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
+  if (all) {
+    char str[128];
+    sprintf(str,
+            "Dihedral atoms missing at step " BIGINT_FORMAT,update->ntimestep);
+    if (me == 0) error->warning(FLERR,str);
+  }
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void NeighBondKokkos<DeviceType>::operator()(TagNeighBondDihedralPartial, const int &i, int &nmissing) const {
+  for (int m = 0; m < num_dihedral[i]; m++) {
+    if (dihedral_type(i,m) <= 0) continue;
+    int atom1 = map_array(dihedral_atom1(i,m));
+    int atom2 = map_array(dihedral_atom2(i,m));
+    int atom3 = map_array(dihedral_atom3(i,m));
+    int atom4 = map_array(dihedral_atom4(i,m));
+    if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) {
+      nmissing++;
+      if (lostbond == ERROR) return;
+      continue;
+    }
+    atom1 = closest_image(i,atom1);
+    atom2 = closest_image(i,atom2);
+    atom3 = closest_image(i,atom3);
+    atom4 = closest_image(i,atom4);
+    if (newton_bond ||
+        (i <= atom1 && i <= atom2 && i <= atom3 && i <= atom4)) {
+      const int ndihedrallist = Kokkos::atomic_fetch_add(&d_nlist(),1);
+      if (ndihedrallist >= maxdihedral && !d_fail_flag())
+        Kokkos::atomic_fetch_add(&d_fail_flag(),1);
+      if (d_fail_flag()) continue;
+      v_dihedrallist(ndihedrallist,0) = atom1;
+      v_dihedrallist(ndihedrallist,1) = atom2;
+      v_dihedrallist(ndihedrallist,2) = atom3;
+      v_dihedrallist(ndihedrallist,3) = atom4;
+      v_dihedrallist(ndihedrallist,4) = dihedral_type(i,m);
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void NeighBondKokkos<DeviceType>::dihedral_check(int nlist, typename AT::t_int_2d list_in)
+{
+  list = list_in;
+  int flag = 0;
+
+  // check all 6 distances
+  // in case dihedral/improper potential computes any of them
+
+  update_domain_variables();
+
+  Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagNeighBondDihedralCheck>(0,nlist),*this,flag);
+  DeviceType::fence();
+
+  int flag_all;
+  MPI_Allreduce(&flag,&flag_all,1,MPI_INT,MPI_SUM,world);
+  if (flag_all)
+    error->all(FLERR,"Dihedral/improper extent > half of periodic box length");
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void NeighBondKokkos<DeviceType>::operator()(TagNeighBondDihedralCheck, const int &m, int &flag) const {
+  const int i = list(m,0);
+  const int j = list(m,1);
+  const int k = list(m,2);
+  const int l = list(m,3);
+  X_FLOAT dxstart,dystart,dzstart;
+  X_FLOAT dx,dy,dz;
+  dxstart = dx = x(i,0) - x(j,0);
+  dystart = dy = x(i,1) - x(j,1);
+  dzstart = dz = x(i,2) - x(j,2);
+  minimum_image(dx,dy,dz);
+  if (dx != dxstart || dy != dystart || dz != dzstart) flag = 1;
+  dxstart = dx = x(i,0) - x(k,0);
+  dystart = dy = x(i,1) - x(k,1);
+  dzstart = dz = x(i,2) - x(k,2);
+  minimum_image(dx,dy,dz);
+  if (dx != dxstart || dy != dystart || dz != dzstart) flag = 1;
+  dxstart = dx = x(i,0) - x(l,0);
+  dystart = dy = x(i,1) - x(l,1);
+  dzstart = dz = x(i,2) - x(l,2);
+  minimum_image(dx,dy,dz);
+  if (dx != dxstart || dy != dystart || dz != dzstart) flag = 1;
+  dxstart = dx = x(j,0) - x(k,0);
+  dystart = dy = x(j,1) - x(k,1);
+  dzstart = dz = x(j,2) - x(k,2);
+  minimum_image(dx,dy,dz);
+  if (dx != dxstart || dy != dystart || dz != dzstart) flag = 1;
+  dxstart = dx = x(j,0) - x(l,0);
+  dystart = dy = x(j,1) - x(l,1);
+  dzstart = dz = x(j,2) - x(l,2);
+  minimum_image(dx,dy,dz);
+  if (dx != dxstart || dy != dystart || dz != dzstart) flag = 1;
+  dxstart = dx = x(k,0) - x(l,0);
+  dystart = dy = x(k,1) - x(l,1);
+  dzstart = dz = x(k,2) - x(l,2);
+  minimum_image(dx,dy,dz);
+  if (dx != dxstart || dy != dystart || dz != dzstart) flag = 1;
+}
+
+
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void NeighBondKokkos<DeviceType>::improper_all()
+{
+  atomKK->sync(execution_space, IMPROPER_MASK);
+  v_improperlist = k_improperlist.view<DeviceType>();
+  num_improper = atomKK->k_num_improper.view<DeviceType>();
+  improper_atom1 = atomKK->k_improper_atom1.view<DeviceType>();
+  improper_atom2 = atomKK->k_improper_atom2.view<DeviceType>();
+  improper_atom3 = atomKK->k_improper_atom3.view<DeviceType>();
+  improper_atom4 = atomKK->k_improper_atom4.view<DeviceType>();
+  improper_type = atomKK->k_improper_type.view<DeviceType>();
+
+  // Cannot grow a Kokkos view in a parallel loop, so
+  //  if the capacity of the list is exceeded, count the size
+  //  needed, reallocate on the host, and then
+  //  repeat the parallel loop again
+
+  do {
+    nmissing = 0;
+
+    h_nlist() = 0;
+    k_nlist.template modify<LMPHostType>();
+    k_nlist.template sync<DeviceType>();
+
+    h_fail_flag() = 0;
+    k_fail_flag.template modify<LMPHostType>();
+    k_fail_flag.template sync<DeviceType>();
+
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagNeighBondImproperAll>(0,nlocal),*this,nmissing);
+    DeviceType::fence();
+
+    k_nlist.template modify<DeviceType>();
+    k_nlist.template sync<LMPHostType>();
+    neighbor->nimproperlist = h_nlist();
+
+    k_fail_flag.template modify<DeviceType>();
+    k_fail_flag.template sync<LMPHostType>();
+    if (h_fail_flag()) {
+      maximproper = neighbor->nimproperlist + BONDDELTA;
+      memory->grow_kokkos(k_improperlist,neighbor->improperlist,maximproper,5,"neighbor:neighbor->improperlist");
+      v_improperlist = k_improperlist.view<DeviceType>();
+    }
+  } while (h_fail_flag());
+
+  if (nmissing && lostbond == ERROR) {
+    char str[128];
+    sprintf(str,"Improper atoms missing on proc %d at step " BIGINT_FORMAT,
+            me,update->ntimestep);
+    error->one(FLERR,str);
+  }
+
+  if (neighbor->cluster_check) dihedral_check(neighbor->nimproperlist,v_improperlist);
+  if (lostbond == IGNORE) return;
+
+  int all;
+  MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
+  if (all) {
+    char str[128];
+    sprintf(str,
+            "Improper atoms missing at step " BIGINT_FORMAT,update->ntimestep);
+    if (me == 0) error->warning(FLERR,str);
+  }
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void NeighBondKokkos<DeviceType>::operator()(TagNeighBondImproperAll, const int &i, int &nmissing) const {
+  for (int m = 0; m < num_improper[i]; m++) {
+    int atom1 = map_array(improper_atom1(i,m));
+    int atom2 = map_array(improper_atom2(i,m));
+    int atom3 = map_array(improper_atom3(i,m));
+    int atom4 = map_array(improper_atom4(i,m));
+    if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) {
+      nmissing++;
+      if (lostbond == ERROR) return;
+      continue;
+    }
+    atom1 = closest_image(i,atom1);
+    atom2 = closest_image(i,atom2);
+    atom3 = closest_image(i,atom3);
+    atom4 = closest_image(i,atom4);
+    if (newton_bond ||
+        (i <= atom1 && i <= atom2 && i <= atom3 && i <= atom4)) {
+      const int nimproperlist = Kokkos::atomic_fetch_add(&d_nlist(),1);
+      if (nimproperlist >= maximproper && !d_fail_flag())
+        Kokkos::atomic_fetch_add(&d_fail_flag(),1);
+      if (d_fail_flag()) continue;
+      v_improperlist(nimproperlist,0) = atom1;
+      v_improperlist(nimproperlist,1) = atom2;
+      v_improperlist(nimproperlist,2) = atom3;
+      v_improperlist(nimproperlist,3) = atom4;
+      v_improperlist(nimproperlist,4) = improper_type(i,m);
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void NeighBondKokkos<DeviceType>::improper_template()
+{
+  error->all(FLERR,"Cannot (yet) use molecular templates with Kokkos");
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void NeighBondKokkos<DeviceType>::improper_partial()
+{
+  atomKK->sync(execution_space, IMPROPER_MASK);
+  v_improperlist = k_improperlist.view<DeviceType>();
+  num_improper = atomKK->k_num_improper.view<DeviceType>();
+  improper_atom1 = atomKK->k_improper_atom1.view<DeviceType>();
+  improper_atom2 = atomKK->k_improper_atom2.view<DeviceType>();
+  improper_atom3 = atomKK->k_improper_atom3.view<DeviceType>();
+  improper_atom4 = atomKK->k_improper_atom4.view<DeviceType>();
+  improper_type = atomKK->k_improper_type.view<DeviceType>();
+
+  // Cannot grow a Kokkos view in a parallel loop, so
+  //  if the capacity of the list is exceeded, count the size
+  //  needed, reallocate on the host, and then
+  //  repeat the parallel loop again
+
+  do {
+    nmissing = 0;
+
+    h_nlist() = 0;
+    k_nlist.template modify<LMPHostType>();
+    k_nlist.template sync<DeviceType>();
+
+    h_fail_flag() = 0;
+    k_fail_flag.template modify<LMPHostType>();
+    k_fail_flag.template sync<DeviceType>();
+
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagNeighBondImproperPartial>(0,nlocal),*this,nmissing);
+    DeviceType::fence();
+
+    k_nlist.template modify<DeviceType>();
+    k_nlist.template sync<LMPHostType>();
+    neighbor->nimproperlist = h_nlist();
+
+    k_fail_flag.template modify<DeviceType>();
+    k_fail_flag.template sync<LMPHostType>();
+    if (h_fail_flag()) {
+      maximproper = neighbor->nimproperlist + BONDDELTA;
+      memory->grow_kokkos(k_improperlist,neighbor->improperlist,maximproper,5,"neighbor:neighbor->improperlist");
+      v_improperlist = k_improperlist.view<DeviceType>();
+    }
+  } while (h_fail_flag());
+
+  if (nmissing && lostbond == ERROR) {
+    char str[128];
+    sprintf(str,"Improper atoms missing on proc %d at step " BIGINT_FORMAT,
+            me,update->ntimestep);
+    error->one(FLERR,str);
+  }
+
+  if (neighbor->cluster_check) dihedral_check(neighbor->nimproperlist,v_improperlist);
+  if (lostbond == IGNORE) return;
+
+  int all;
+  MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
+  if (all) {
+    char str[128];
+    sprintf(str,
+            "Improper atoms missing at step " BIGINT_FORMAT,update->ntimestep);
+    if (me == 0) error->warning(FLERR,str);
+  }
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void NeighBondKokkos<DeviceType>::operator()(TagNeighBondImproperPartial, const int &i, int &nmissing) const {
+  for (int m = 0; m < num_improper[i]; m++) {
+    if (improper_type(i,m) <= 0) continue;
+    int atom1 = map_array(improper_atom1(i,m));
+    int atom2 = map_array(improper_atom2(i,m));
+    int atom3 = map_array(improper_atom3(i,m));
+    int atom4 = map_array(improper_atom4(i,m));
+    if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) {
+      nmissing++;
+      if (lostbond == ERROR) return;
+      continue;
+    }
+    atom1 = closest_image(i,atom1);
+    atom2 = closest_image(i,atom2);
+    atom3 = closest_image(i,atom3);
+    atom4 = closest_image(i,atom4);
+    if (newton_bond ||
+        (i <= atom1 && i <= atom2 && i <= atom3 && i <= atom4)) {
+      const int nimproperlist = Kokkos::atomic_fetch_add(&d_nlist(),1);
+      if (nimproperlist >= maximproper && !d_fail_flag())
+        Kokkos::atomic_fetch_add(&d_fail_flag(),1);
+      if (d_fail_flag()) continue;
+      v_improperlist(nimproperlist,0) = atom1;
+      v_improperlist(nimproperlist,1) = atom2;
+      v_improperlist(nimproperlist,2) = atom3;
+      v_improperlist(nimproperlist,3) = atom4;
+      v_improperlist(nimproperlist,4) = improper_type(i,m);
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+int NeighBondKokkos<DeviceType>::closest_image(const int i, int j) const
+{
+  if (j < 0) return j;
+
+  const X_FLOAT xi0 = x(i,0);
+  const X_FLOAT xi1 = x(i,1);
+  const X_FLOAT xi2 = x(i,2);
+
+  int closest = j;
+  X_FLOAT delx = xi0 - x(j,0);
+  X_FLOAT dely = xi1 - x(j,1);
+  X_FLOAT delz = xi2 - x(j,2);
+  X_FLOAT rsqmin = delx*delx + dely*dely + delz*delz;
+  X_FLOAT rsq;
+
+  while (sametag[j] >= 0) {
+    j = sametag[j];
+    delx = xi0 - x(j,0);
+    dely = xi1 - x(j,1);
+    delz = xi2 - x(j,2);
+    rsq = delx*delx + dely*dely + delz*delz;
+    if (rsq < rsqmin) {
+      rsqmin = rsq;
+      closest = j;
+    }
+  }
+  return closest;
+}
+
+/* ----------------------------------------------------------------------
+   minimum image convention
+   use 1/2 of box size as test
+   for triclinic, also add/subtract tilt factors in other dims as needed
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void NeighBondKokkos<DeviceType>::minimum_image(X_FLOAT &dx, X_FLOAT &dy, X_FLOAT &dz) const
+{
+  if (triclinic == 0) {
+    if (xperiodic) {
+      if (fabs(dx) > xprd_half) {
+        if (dx < 0.0) dx += xprd;
+        else dx -= xprd;
+      }
+    }
+    if (yperiodic) {
+      if (fabs(dy) > yprd_half) {
+        if (dy < 0.0) dy += yprd;
+        else dy -= yprd;
+      }
+    }
+    if (zperiodic) {
+      if (fabs(dz) > zprd_half) {
+        if (dz < 0.0) dz += zprd;
+        else dz -= zprd;
+      }
+    }
+
+  } else {
+    if (zperiodic) {
+      if (fabs(dz) > zprd_half) {
+        if (dz < 0.0) {
+          dz += zprd;
+          dy += yz;
+          dx += xz;
+        } else {
+          dz -= zprd;
+          dy -= yz;
+          dx -= xz;
+        }
+      }
+    }
+    if (yperiodic) {
+      if (fabs(dy) > yprd_half) {
+        if (dy < 0.0) {
+          dy += yprd;
+          dx += xy;
+        } else {
+          dy -= yprd;
+          dx -= xy;
+        }
+      }
+    }
+    if (xperiodic) {
+      if (fabs(dx) > xprd_half) {
+        if (dx < 0.0) dx += xprd;
+        else dx -= xprd;
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void NeighBondKokkos<DeviceType>::update_domain_variables()
+{
+  triclinic = domain->triclinic;
+  xperiodic = domain->xperiodic;
+  xprd_half = domain->xprd_half;
+  xprd = domain->xprd;
+  yperiodic = domain->yperiodic;
+  yprd_half = domain->yprd_half;
+  yprd = domain->yprd;
+  zperiodic = domain->zperiodic;
+  zprd_half = domain->zprd_half;
+  zprd = domain->zprd;
+  xy = domain->xy;
+  xz = domain->xz;
+  yz = domain->yz;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template class NeighBondKokkos<LMPDeviceType>;
+#ifdef KOKKOS_HAVE_CUDA
+template class NeighBondKokkos<LMPHostType>;
+#endif
\ No newline at end of file
diff --git a/src/KOKKOS/neigh_bond_kokkos.h b/src/KOKKOS/neigh_bond_kokkos.h
new file mode 100755
index 0000000000..e9c42c5075
--- /dev/null
+++ b/src/KOKKOS/neigh_bond_kokkos.h
@@ -0,0 +1,176 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef LMP_NEIGH_BOND_KOKKOS_H
+#define LMP_NEIGH_BOND_KOKKOS_H
+
+#include "neighbor.h"
+#include "kokkos_type.h"
+#include "domain_kokkos.h"
+#include "pointers.h"
+
+namespace LAMMPS_NS {
+
+struct TagNeighBondBondAll{};
+struct TagNeighBondBondPartial{};
+struct TagNeighBondBondCheck{};
+struct TagNeighBondAngleAll{};
+struct TagNeighBondAnglePartial{};
+struct TagNeighBondAngleCheck{};
+struct TagNeighBondDihedralAll{};
+struct TagNeighBondDihedralPartial{};
+struct TagNeighBondDihedralCheck{};
+struct TagNeighBondImproperAll{};
+struct TagNeighBondImproperPartial{};
+
+template<class DeviceType>
+class NeighBondKokkos : protected Pointers  {
+ public:
+  typedef ArrayTypes<DeviceType> AT;
+  typedef int value_type;
+
+  NeighBondKokkos(class LAMMPS *);
+  ~NeighBondKokkos() {}
+  void init_topology_kk();
+  void build_topology_kk();
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagNeighBondBondAll, const int&, int&) const;
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagNeighBondBondPartial, const int&, int&) const;
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagNeighBondBondCheck, const int&, int&) const;
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagNeighBondAngleAll, const int&, int&) const;
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagNeighBondAnglePartial, const int&, int&) const;
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagNeighBondAngleCheck, const int&, int&) const;
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagNeighBondDihedralAll, const int&, int&) const;
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagNeighBondDihedralPartial, const int&, int&) const;
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagNeighBondDihedralCheck, const int&, int&) const;
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagNeighBondImproperAll, const int&, int&) const;
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagNeighBondImproperPartial, const int&, int&) const;
+
+  DAT::tdual_int_2d k_bondlist;
+  DAT::tdual_int_2d k_anglelist;
+  DAT::tdual_int_2d k_dihedrallist;
+  DAT::tdual_int_2d k_improperlist;
+
+  // KOKKOS host/device flag and data masks
+  ExecutionSpace execution_space;
+  unsigned int datamask_read,datamask_modify;
+
+  int maxbond,maxangle,maxdihedral,maximproper;   // size of bond lists
+  int me;
+
+ private:
+  class AtomKokkos *atomKK;
+
+  DAT::tdual_int_1d k_map_array;
+  typename AT::t_int_1d_randomread map_array;
+  
+  DAT::tdual_int_1d k_sametag;
+  typename AT::t_int_1d_randomread sametag;
+
+  typename AT::t_int_2d v_bondlist;
+  typename AT::t_int_2d v_anglelist;
+  typename AT::t_int_2d v_dihedrallist;
+  typename AT::t_int_2d v_improperlist;
+  typename AT::t_int_2d list;
+
+  typename AT::t_x_array_randomread x;
+  typename AT::t_tagint_1d_randomread tag;
+
+  typename AT::t_int_1d num_bond;
+  typename AT::t_int_2d bond_type;
+  typename AT::t_tagint_2d bond_atom;
+
+  typename AT::t_int_1d num_angle;
+  typename AT::t_int_2d angle_type;
+  typename AT::t_tagint_2d angle_atom1,angle_atom2,angle_atom3;
+
+  typename AT::t_int_1d num_dihedral;
+  typename AT::t_int_2d dihedral_type;
+  typename AT::t_tagint_2d dihedral_atom1,dihedral_atom2,
+    dihedral_atom3,dihedral_atom4;
+
+  typename AT::t_int_1d num_improper;
+  typename AT::t_int_2d improper_type;
+  typename AT::t_tagint_2d improper_atom1,improper_atom2,
+    improper_atom3,improper_atom4;
+
+  DAT::tdual_int_scalar k_nlist;
+  typename AT::t_int_scalar d_nlist;
+  HAT::t_int_scalar h_nlist;
+
+  DAT::tdual_int_scalar k_fail_flag;
+  typename AT::t_int_scalar d_fail_flag;
+  HAT::t_int_scalar h_fail_flag;
+
+  KOKKOS_INLINE_FUNCTION
+  int closest_image(const int, int) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void minimum_image(X_FLOAT &dx, X_FLOAT &dy, X_FLOAT &dz) const;
+
+  void update_domain_variables();
+
+  // topology build functions
+
+  typedef void (NeighBondKokkos::*BondPtr)();   // ptrs to topology build functions
+
+  BondPtr bond_build_kk;                 // ptr to bond list functions
+  void bond_all();                    // bond list with all bonds
+  void bond_template();               // bond list with templated bonds
+  void bond_partial();                // exclude certain bonds
+  void bond_check();
+
+  BondPtr angle_build_kk;                // ptr to angle list functions
+  void angle_all();                   // angle list with all angles
+  void angle_template();              // angle list with templated bonds
+  void angle_partial();               // exclude certain angles
+  void angle_check();
+
+  BondPtr dihedral_build_kk;             // ptr to dihedral list functions
+  void dihedral_all();                // dihedral list with all dihedrals
+  void dihedral_template();           // dihedral list with templated bonds
+  void dihedral_partial();            // exclude certain dihedrals
+  void dihedral_check(int, typename AT::t_int_2d list);
+
+  BondPtr improper_build_kk;             // ptr to improper list functions
+  void improper_all();                // improper list with all impropers
+  void improper_template();           // improper list with templated bonds
+  void improper_partial();            // exclude certain impropers
+
+  int nlocal,newton_bond,lostbond,nmissing;
+
+  int triclinic;
+  int xperiodic,yperiodic,zperiodic;
+  X_FLOAT xprd_half,yprd_half,zprd_half;
+  X_FLOAT xprd,yprd,zprd;
+  X_FLOAT xy,xz,yz;
+};
+
+}
+
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
-- 
GitLab


From 996a18cb83e3f40394f98f344680561d07937ef8 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 18 Mar 2015 23:42:42 +0000
Subject: [PATCH 365/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13261
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_commands.html  | 14 +++++++-------
 doc/Section_commands.txt   | 14 +++++++-------
 doc/angle_charmm.html      |  2 ++
 doc/angle_charmm.txt       |  1 +
 doc/angle_harmonic.html    |  2 ++
 doc/angle_harmonic.txt     |  1 +
 doc/bond_fene.html         |  2 ++
 doc/bond_fene.txt          |  1 +
 doc/bond_harmonic.html     |  2 ++
 doc/bond_harmonic.txt      |  1 +
 doc/dihedral_charmm.html   |  2 ++
 doc/dihedral_charmm.txt    |  1 +
 doc/dihedral_opls.html     |  2 ++
 doc/dihedral_opls.txt      |  1 +
 doc/improper_harmonic.html |  2 ++
 doc/improper_harmonic.txt  |  1 +
 16 files changed, 35 insertions(+), 14 deletions(-)

diff --git a/doc/Section_commands.html b/doc/Section_commands.html
index 5339fd22a9..be864200a1 100644
--- a/doc/Section_commands.html
+++ b/doc/Section_commands.html
@@ -544,8 +544,8 @@ letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
 KOKKOS, o = USER-OMP, t = OPT.
 </P>
 <DIV ALIGN=center><TABLE  BORDER=1 >
-<TR ALIGN="center"><TD ><A HREF = "bond_none.html">none</A></TD><TD ><A HREF = "bond_hybrid.html">hybrid</A></TD><TD ><A HREF = "bond_class2.html">class2 (o)</A></TD><TD ><A HREF = "bond_fene.html">fene (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "bond_fene_expand.html">fene/expand (o)</A></TD><TD ><A HREF = "bond_harmonic.html">harmonic (o)</A></TD><TD ><A HREF = "bond_morse.html">morse (o)</A></TD><TD ><A HREF = "bond_nonlinear.html">nonlinear (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "bond_none.html">none</A></TD><TD ><A HREF = "bond_hybrid.html">hybrid</A></TD><TD ><A HREF = "bond_class2.html">class2 (o)</A></TD><TD ><A HREF = "bond_fene.html">fene (ko)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "bond_fene_expand.html">fene/expand (o)</A></TD><TD ><A HREF = "bond_harmonic.html">harmonic (ko)</A></TD><TD ><A HREF = "bond_morse.html">morse (o)</A></TD><TD ><A HREF = "bond_nonlinear.html">nonlinear (o)</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "bond_quartic.html">quartic (o)</A></TD><TD ><A HREF = "bond_table.html">table (o)</A> 
 </TD></TR></TABLE></DIV>
 
@@ -570,9 +570,9 @@ letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
 KOKKOS, o = USER-OMP, t = OPT.
 </P>
 <DIV ALIGN=center><TABLE  BORDER=1 >
-<TR ALIGN="center"><TD ><A HREF = "angle_none.html">none</A></TD><TD ><A HREF = "angle_hybrid.html">hybrid</A></TD><TD ><A HREF = "angle_charmm.html">charmm (o)</A></TD><TD ><A HREF = "angle_class2.html">class2 (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "angle_none.html">none</A></TD><TD ><A HREF = "angle_hybrid.html">hybrid</A></TD><TD ><A HREF = "angle_charmm.html">charmm (ko)</A></TD><TD ><A HREF = "angle_class2.html">class2 (o)</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "angle_cosine.html">cosine (o)</A></TD><TD ><A HREF = "angle_cosine_delta.html">cosine/delta (o)</A></TD><TD ><A HREF = "angle_cosine_periodic.html">cosine/periodic (o)</A></TD><TD ><A HREF = "angle_cosine_squared.html">cosine/squared (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "angle_harmonic.html">harmonic (o)</A></TD><TD ><A HREF = "angle_table.html">table (o)</A> 
+<TR ALIGN="center"><TD ><A HREF = "angle_harmonic.html">harmonic (ko)</A></TD><TD ><A HREF = "angle_table.html">table (o)</A> 
 </TD></TR></TABLE></DIV>
 
 <P>These are additional angle styles in USER packages, which can be used
@@ -597,8 +597,8 @@ letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
 KOKKOS, o = USER-OMP, t = OPT.
 </P>
 <DIV ALIGN=center><TABLE  BORDER=1 >
-<TR ALIGN="center"><TD ><A HREF = "dihedral_none.html">none</A></TD><TD ><A HREF = "dihedral_hybrid.html">hybrid</A></TD><TD ><A HREF = "dihedral_charmm.html">charmm (o)</A></TD><TD ><A HREF = "dihedral_class2.html">class2 (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "dihedral_harmonic.html">harmonic (o)</A></TD><TD ><A HREF = "dihedral_helix.html">helix (o)</A></TD><TD ><A HREF = "dihedral_multi_harmonic.html">multi/harmonic (o)</A></TD><TD ><A HREF = "dihedral_opls.html">opls (o)</A> 
+<TR ALIGN="center"><TD ><A HREF = "dihedral_none.html">none</A></TD><TD ><A HREF = "dihedral_hybrid.html">hybrid</A></TD><TD ><A HREF = "dihedral_charmm.html">charmm (ko)</A></TD><TD ><A HREF = "dihedral_class2.html">class2 (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "dihedral_harmonic.html">harmonic (o)</A></TD><TD ><A HREF = "dihedral_helix.html">helix (o)</A></TD><TD ><A HREF = "dihedral_multi_harmonic.html">multi/harmonic (o)</A></TD><TD ><A HREF = "dihedral_opls.html">opls (ko)</A> 
 </TD></TR></TABLE></DIV>
 
 <P>These are additional dihedral styles in USER packages, which can be
@@ -624,7 +624,7 @@ KOKKOS, o = USER-OMP, t = OPT.
 </P>
 <DIV ALIGN=center><TABLE  BORDER=1 >
 <TR ALIGN="center"><TD ><A HREF = "improper_none.html">none</A></TD><TD ><A HREF = "improper_hybrid.html">hybrid</A></TD><TD ><A HREF = "improper_class2.html">class2 (o)</A></TD><TD ><A HREF = "improper_cvff.html">cvff (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "improper_harmonic.html">harmonic (o)</A></TD><TD ><A HREF = "improper_umbrella.html">umbrella (o)</A> 
+<TR ALIGN="center"><TD ><A HREF = "improper_harmonic.html">harmonic (ko)</A></TD><TD ><A HREF = "improper_umbrella.html">umbrella (o)</A> 
 </TD></TR></TABLE></DIV>
 
 <P>These are additional improper styles in USER packages, which can be
diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt
index 5778a9fa80..7849ef3e4c 100644
--- a/doc/Section_commands.txt
+++ b/doc/Section_commands.txt
@@ -890,9 +890,9 @@ KOKKOS, o = USER-OMP, t = OPT.
 "none"_bond_none.html,
 "hybrid"_bond_hybrid.html,
 "class2 (o)"_bond_class2.html,
-"fene (o)"_bond_fene.html,
+"fene (ko)"_bond_fene.html,
 "fene/expand (o)"_bond_fene_expand.html,
-"harmonic (o)"_bond_harmonic.html,
+"harmonic (ko)"_bond_harmonic.html,
 "morse (o)"_bond_morse.html,
 "nonlinear (o)"_bond_nonlinear.html,
 "quartic (o)"_bond_quartic.html,
@@ -919,13 +919,13 @@ KOKKOS, o = USER-OMP, t = OPT.
 
 "none"_angle_none.html,
 "hybrid"_angle_hybrid.html,
-"charmm (o)"_angle_charmm.html,
+"charmm (ko)"_angle_charmm.html,
 "class2 (o)"_angle_class2.html,
 "cosine (o)"_angle_cosine.html,
 "cosine/delta (o)"_angle_cosine_delta.html,
 "cosine/periodic (o)"_angle_cosine_periodic.html,
 "cosine/squared (o)"_angle_cosine_squared.html,
-"harmonic (o)"_angle_harmonic.html,
+"harmonic (ko)"_angle_harmonic.html,
 "table (o)"_angle_table.html :tb(c=4,ea=c)
 
 These are additional angle styles in USER packages, which can be used
@@ -954,12 +954,12 @@ KOKKOS, o = USER-OMP, t = OPT.
 
 "none"_dihedral_none.html,
 "hybrid"_dihedral_hybrid.html,
-"charmm (o)"_dihedral_charmm.html,
+"charmm (ko)"_dihedral_charmm.html,
 "class2 (o)"_dihedral_class2.html,
 "harmonic (o)"_dihedral_harmonic.html,
 "helix (o)"_dihedral_helix.html,
 "multi/harmonic (o)"_dihedral_multi_harmonic.html,
-"opls (o)"_dihedral_opls.html :tb(c=4,ea=c)
+"opls (ko)"_dihedral_opls.html :tb(c=4,ea=c)
 
 These are additional dihedral styles in USER packages, which can be
 used if "LAMMPS is built with the appropriate
@@ -987,7 +987,7 @@ KOKKOS, o = USER-OMP, t = OPT.
 "hybrid"_improper_hybrid.html,
 "class2 (o)"_improper_class2.html,
 "cvff (o)"_improper_cvff.html,
-"harmonic (o)"_improper_harmonic.html,
+"harmonic (ko)"_improper_harmonic.html,
 "umbrella (o)"_improper_umbrella.html :tb(c=4,ea=c)
 
 These are additional improper styles in USER packages, which can be
diff --git a/doc/angle_charmm.html b/doc/angle_charmm.html
index 1b801b934b..bfac8e0760 100644
--- a/doc/angle_charmm.html
+++ b/doc/angle_charmm.html
@@ -11,6 +11,8 @@
 
 <H3>angle_style charmm command 
 </H3>
+<H3>angle_style charmm/kk command 
+</H3>
 <H3>angle_style charmm/omp command 
 </H3>
 <P><B>Syntax:</B>
diff --git a/doc/angle_charmm.txt b/doc/angle_charmm.txt
index ba54f5d47d..482a172b11 100644
--- a/doc/angle_charmm.txt
+++ b/doc/angle_charmm.txt
@@ -7,6 +7,7 @@
 :line
 
 angle_style charmm command :h3
+angle_style charmm/kk command :h3
 angle_style charmm/omp command :h3
 
 [Syntax:]
diff --git a/doc/angle_harmonic.html b/doc/angle_harmonic.html
index c0facca14f..f5b02202ef 100644
--- a/doc/angle_harmonic.html
+++ b/doc/angle_harmonic.html
@@ -11,6 +11,8 @@
 
 <H3>angle_style harmonic command 
 </H3>
+<H3>angle_style harmonic/kk command 
+</H3>
 <H3>angle_style harmonic/omp command 
 </H3>
 <P><B>Syntax:</B>
diff --git a/doc/angle_harmonic.txt b/doc/angle_harmonic.txt
index f67b37c92b..620ba0785b 100644
--- a/doc/angle_harmonic.txt
+++ b/doc/angle_harmonic.txt
@@ -7,6 +7,7 @@
 :line
 
 angle_style harmonic command :h3
+angle_style harmonic/kk command :h3
 angle_style harmonic/omp command :h3
 
 [Syntax:]
diff --git a/doc/bond_fene.html b/doc/bond_fene.html
index 3d14da7c09..e75edad892 100644
--- a/doc/bond_fene.html
+++ b/doc/bond_fene.html
@@ -11,6 +11,8 @@
 
 <H3>bond_style fene command 
 </H3>
+<H3>bond_style fene/kk command 
+</H3>
 <H3>bond_style fene/omp command 
 </H3>
 <P><B>Syntax:</B>
diff --git a/doc/bond_fene.txt b/doc/bond_fene.txt
index f5e84124c2..46b38214e4 100644
--- a/doc/bond_fene.txt
+++ b/doc/bond_fene.txt
@@ -7,6 +7,7 @@
 :line
 
 bond_style fene command :h3
+bond_style fene/kk command :h3
 bond_style fene/omp command :h3
 
 [Syntax:]
diff --git a/doc/bond_harmonic.html b/doc/bond_harmonic.html
index 60e58f86e0..f3738011b7 100644
--- a/doc/bond_harmonic.html
+++ b/doc/bond_harmonic.html
@@ -11,6 +11,8 @@
 
 <H3>bond_style harmonic command 
 </H3>
+<H3>bond_style harmonic/kk command 
+</H3>
 <H3>bond_style harmonic/omp command 
 </H3>
 <P><B>Syntax:</B>
diff --git a/doc/bond_harmonic.txt b/doc/bond_harmonic.txt
index 4a71e1f879..e25647ecdb 100644
--- a/doc/bond_harmonic.txt
+++ b/doc/bond_harmonic.txt
@@ -7,6 +7,7 @@
 :line
 
 bond_style harmonic command :h3
+bond_style harmonic/kk command :h3
 bond_style harmonic/omp command :h3
 
 [Syntax:]
diff --git a/doc/dihedral_charmm.html b/doc/dihedral_charmm.html
index 3ab0a05968..10a1588f63 100644
--- a/doc/dihedral_charmm.html
+++ b/doc/dihedral_charmm.html
@@ -11,6 +11,8 @@
 
 <H3>dihedral_style charmm command 
 </H3>
+<H3>dihedral_style charmm/kk command 
+</H3>
 <H3>dihedral_style charmm/omp command 
 </H3>
 <P><B>Syntax:</B>
diff --git a/doc/dihedral_charmm.txt b/doc/dihedral_charmm.txt
index aa5ace275a..1fc0195f3a 100644
--- a/doc/dihedral_charmm.txt
+++ b/doc/dihedral_charmm.txt
@@ -7,6 +7,7 @@
 :line
 
 dihedral_style charmm command :h3
+dihedral_style charmm/kk command :h3
 dihedral_style charmm/omp command :h3
 
 [Syntax:]
diff --git a/doc/dihedral_opls.html b/doc/dihedral_opls.html
index 3908fd58e6..133841c79c 100644
--- a/doc/dihedral_opls.html
+++ b/doc/dihedral_opls.html
@@ -11,6 +11,8 @@
 
 <H3>dihedral_style opls command 
 </H3>
+<H3>dihedral_style opls/kk command 
+</H3>
 <H3>dihedral_style opls/omp command 
 </H3>
 <P><B>Syntax:</B>
diff --git a/doc/dihedral_opls.txt b/doc/dihedral_opls.txt
index 51f17c4d56..17fd72344a 100644
--- a/doc/dihedral_opls.txt
+++ b/doc/dihedral_opls.txt
@@ -7,6 +7,7 @@
 :line
 
 dihedral_style opls command :h3
+dihedral_style opls/kk command :h3
 dihedral_style opls/omp command :h3
 
 [Syntax:]
diff --git a/doc/improper_harmonic.html b/doc/improper_harmonic.html
index 9fac112af9..771d27faaa 100644
--- a/doc/improper_harmonic.html
+++ b/doc/improper_harmonic.html
@@ -11,6 +11,8 @@
 
 <H3>improper_style harmonic command 
 </H3>
+<H3>improper_style harmonic/kk command 
+</H3>
 <H3>improper_style harmonic/omp command 
 </H3>
 <P><B>Syntax:</B>
diff --git a/doc/improper_harmonic.txt b/doc/improper_harmonic.txt
index 8561f3da46..7887fa59f6 100644
--- a/doc/improper_harmonic.txt
+++ b/doc/improper_harmonic.txt
@@ -7,6 +7,7 @@
 :line
 
 improper_style harmonic command :h3
+improper_style harmonic/kk command :h3
 improper_style harmonic/omp command :h3
 
 [Syntax:]
-- 
GitLab


From acfc16d41aa0a70e82479bc3a6ff44e7defcd392 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 18 Mar 2015 23:44:20 +0000
Subject: [PATCH 366/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13262
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/KOKKOS/Install.sh     |  1 +
 src/MANYBODY/pair_eam.cpp | 92 +++++++++++++++++++--------------------
 src/fix.cpp               |  2 +-
 3 files changed, 48 insertions(+), 47 deletions(-)

diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh
index 102e075124..91dd935da6 100644
--- a/src/KOKKOS/Install.sh
+++ b/src/KOKKOS/Install.sh
@@ -26,6 +26,7 @@ action () {
 
 touch ../accelerator_kokkos.h
 touch ../memory.h
+touch ../special.cpp
 
 # list of files with optional dependcies
 
diff --git a/src/MANYBODY/pair_eam.cpp b/src/MANYBODY/pair_eam.cpp
index 2a14a1a37c..2f857b236e 100644
--- a/src/MANYBODY/pair_eam.cpp
+++ b/src/MANYBODY/pair_eam.cpp
@@ -1,4 +1,4 @@
-/* ----------------------------------------------------------------------
+</* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    http://lammps.sandia.gov, Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
@@ -69,57 +69,57 @@ PairEAM::PairEAM(LAMMPS *lmp) : Pair(lmp)
 
 PairEAM::~PairEAM()
 {
-  if (!copymode) {
-    memory->destroy(rho);
-    memory->destroy(fp);
-
-    if (allocated) {
-      memory->destroy(setflag);
-      memory->destroy(cutsq);
-      delete [] map;
-      delete [] type2frho;
-      memory->destroy(type2rhor);
-      memory->destroy(type2z2r);
-    }
+  if (copymode) return;
+
+  memory->destroy(rho);
+  memory->destroy(fp);
+
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+    delete [] map;
+    delete [] type2frho;
+    memory->destroy(type2rhor);
+    memory->destroy(type2z2r);
+  }
 
-    if (funcfl) {
-      for (int i = 0; i < nfuncfl; i++) {
-        delete [] funcfl[i].file;
-        memory->destroy(funcfl[i].frho);
-        memory->destroy(funcfl[i].rhor);
-        memory->destroy(funcfl[i].zr);
-      }
-      memory->sfree(funcfl);
+  if (funcfl) {
+    for (int i = 0; i < nfuncfl; i++) {
+      delete [] funcfl[i].file;
+      memory->destroy(funcfl[i].frho);
+      memory->destroy(funcfl[i].rhor);
+      memory->destroy(funcfl[i].zr);
     }
+    memory->sfree(funcfl);
+  }
 
-    if (setfl) {
-      for (int i = 0; i < setfl->nelements; i++) delete [] setfl->elements[i];
-      delete [] setfl->elements;
-      delete [] setfl->mass;
-      memory->destroy(setfl->frho);
-      memory->destroy(setfl->rhor);
-      memory->destroy(setfl->z2r);
-      delete setfl;
-    }
+  if (setfl) {
+    for (int i = 0; i < setfl->nelements; i++) delete [] setfl->elements[i];
+    delete [] setfl->elements;
+    delete [] setfl->mass;
+    memory->destroy(setfl->frho);
+    memory->destroy(setfl->rhor);
+    memory->destroy(setfl->z2r);
+    delete setfl;
+  }
 
-    if (fs) {
-      for (int i = 0; i < fs->nelements; i++) delete [] fs->elements[i];
-      delete [] fs->elements;
-      delete [] fs->mass;
-      memory->destroy(fs->frho);
-      memory->destroy(fs->rhor);
-      memory->destroy(fs->z2r);
-      delete fs;
-    }
+  if (fs) {
+    for (int i = 0; i < fs->nelements; i++) delete [] fs->elements[i];
+    delete [] fs->elements;
+    delete [] fs->mass;
+    memory->destroy(fs->frho);
+    memory->destroy(fs->rhor);
+    memory->destroy(fs->z2r);
+    delete fs;
+  }
 
-    memory->destroy(frho);
-    memory->destroy(rhor);
-    memory->destroy(z2r);
+  memory->destroy(frho);
+  memory->destroy(rhor);
+  memory->destroy(z2r);
 
-    memory->destroy(frho_spline);
-    memory->destroy(rhor_spline);
-    memory->destroy(z2r_spline);
-  }
+  memory->destroy(frho_spline);
+  memory->destroy(rhor_spline);
+  memory->destroy(z2r_spline);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/fix.cpp b/src/fix.cpp
index 2866388100..e670b380cd 100644
--- a/src/fix.cpp
+++ b/src/fix.cpp
@@ -1,4 +1,4 @@
-</* ----------------------------------------------------------------------
+/* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    http://lammps.sandia.gov, Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
-- 
GitLab


From 884e76555b1dd0cacf2a7fe458279840890bd2da Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 18 Mar 2015 23:45:11 +0000
Subject: [PATCH 367/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13263
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MANYBODY/pair_eam.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/MANYBODY/pair_eam.cpp b/src/MANYBODY/pair_eam.cpp
index 2f857b236e..60616e4f1f 100644
--- a/src/MANYBODY/pair_eam.cpp
+++ b/src/MANYBODY/pair_eam.cpp
@@ -1,4 +1,4 @@
-</* ----------------------------------------------------------------------
+/* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    http://lammps.sandia.gov, Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
-- 
GitLab


From 254e0da8225b16e57408beeae91435328dbdf914 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 18 Mar 2015 23:47:35 +0000
Subject: [PATCH 368/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13264
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/Depend.sh | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/src/Depend.sh b/src/Depend.sh
index d5e9e6ef0b..c2e75b02ee 100644
--- a/src/Depend.sh
+++ b/src/Depend.sh
@@ -71,6 +71,7 @@ fi
 if (test $1 = "KSPACE") then
   depend CORESHELL
   depend GPU
+  depend KOKKOS
   depend OPT
   depend USER-CUDA
   depend USER-OMP
@@ -80,6 +81,7 @@ fi
 
 if (test $1 = "MANYBODY") then
   depend GPU
+  depend KOKKOS
   depend OPT
   depend USER-CUDA
   depend USER-MISC
@@ -88,6 +90,7 @@ fi
 
 if (test $1 = "MOLECULE") then
   depend GPU
+  depend KOKKOS
   depend USER-CUDA
   depend USER-MISC
   depend USER-OMP
-- 
GitLab


From d6ee32aa7f0221804cd56492f854f92467c3a7fb Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 18 Mar 2015 23:54:08 +0000
Subject: [PATCH 369/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13266
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index d3e40c8597..9f61924cdc 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "14 Mar 2015"
+#define LAMMPS_VERSION "18 Mar 2015"
-- 
GitLab


From 698e3ac8812f1f3557931e4425758e616d43da7b Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 18 Mar 2015 23:54:11 +0000
Subject: [PATCH 370/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13267
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index 1e04fb74f0..5b1d5deaac 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="14 Mar 2015 version">
+<META NAME="docnumber" CONTENT="18 Mar 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>14 Mar 2015 version 
+<CENTER><H4>18 Mar 2015 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index ee8b1bbbbf..6263d7b8b6 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="14 Mar 2015 version">
+<META NAME="docnumber" CONTENT="18 Mar 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-14 Mar 2015 version :c,h4
+18 Mar 2015 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From 1fc75b8638eda705fce1653316be0d3d5abb5ca3 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 19 Mar 2015 00:12:41 +0000
Subject: [PATCH 371/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13270
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.pdf | Bin 9325726 -> 9420636 bytes
 1 file changed, 0 insertions(+), 0 deletions(-)

diff --git a/doc/Manual.pdf b/doc/Manual.pdf
index f95aaa88cb5080c9e40071e9da004c8fd275e92c..e47d062b636f064fc5bcba3207a888adcf5b5bef 100644
GIT binary patch
delta 2119689
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zw@&70oy^%fnX7d&ck5)H*2%oBllfXF^S4eGXq_zBI$5Z7vT*BUk=Dtgt&_!CCyTdE
zmS~+U**aOOb+UBpWSQ2<vaOTlS|`i5PF850tk^nPsdch)>tvPI$*QfB)mkU3w@%h*
zovhh9S*vxjcI#xF*2%i9ll59B>$greXq{}>I@zdovT^HVlh(<mt&`1KC!4oUwrHJf
z**e*(b+UEqWSiE>wyl%xS|{7LPIhRW?ASWlsdcjR*2ymE|EC9>_T-;#uNuieRl-%9
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fJ3Fr8lEk8tilWpsE(_4)kA*3hs;a9$lN%QRiUyQ?

-- 
GitLab


From e4fd7af5abb1b21b8c1e26ea4c6fb980d021d71e Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 23 Mar 2015 14:17:16 +0000
Subject: [PATCH 372/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13272
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/Make.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/Make.py b/src/Make.py
index b6a13036da..90869e8214 100755
--- a/src/Make.py
+++ b/src/Make.py
@@ -1765,7 +1765,7 @@ class MakeReader:
       if conditional:
         if "endif" in line:
           conditional = 0
-          continue
+        continue
       if multiline:
         if '#' in line: line = line[:line.find('#')]
         morevalues = line.split()
-- 
GitLab


From d744af1de71e52e65eadecc9378558531f1a09b5 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 23 Mar 2015 15:36:07 +0000
Subject: [PATCH 373/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13274
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/accelerator_kokkos.h | 1 +
 src/memory.h             | 4 +++-
 src/special.cpp          | 2 --
 3 files changed, 4 insertions(+), 3 deletions(-)

diff --git a/src/accelerator_kokkos.h b/src/accelerator_kokkos.h
index 2c542b74fd..ddaff2ce1c 100644
--- a/src/accelerator_kokkos.h
+++ b/src/accelerator_kokkos.h
@@ -54,6 +54,7 @@ class KokkosLMP {
 
 class AtomKokkos : public Atom {
  public:
+  tagint **k_special;
   AtomKokkos(class LAMMPS *lmp) : Atom(lmp) {}
   ~AtomKokkos() {}
 };
diff --git a/src/memory.h b/src/memory.h
index 1af77cb771..27b50f6198 100644
--- a/src/memory.h
+++ b/src/memory.h
@@ -32,11 +32,13 @@ class Memory : protected Pointers {
   void fail(const char *);
 
   // Kokkos memory allocation functions
-  // could provide a dummy any Kokkos memory function
+  // provide a dummy prototpye for any Kokkos memory function
   //   called in main LAMMPS even when not built with KOKKOS package
 
 #ifdef LMP_KOKKOS
 #include "memory_kokkos.h"
+#else
+  void grow_kokkos(tagint **, tagint **, int, int, const char*) {}
 #endif
 
 /* ----------------------------------------------------------------------
diff --git a/src/special.cpp b/src/special.cpp
index 7f863b229e..420a8388ab 100644
--- a/src/special.cpp
+++ b/src/special.cpp
@@ -575,10 +575,8 @@ void Special::combine()
 
   if (lmp->kokkos) {
     AtomKokkos* atomKK = (AtomKokkos*) atom;
-#ifdef LMP_KOKKOS
     memory->grow_kokkos(atomKK->k_special,atom->special,
                         atom->nmax,atom->maxspecial,"atom:special");
-#endif
   } else {
     memory->destroy(atom->special);
     memory->create(atom->special,atom->nmax,atom->maxspecial,"atom:special");
-- 
GitLab


From ccda7e01096d027a2bf791d146d873d81d8363ba Mon Sep 17 00:00:00 2001
From: pscrozi <pscrozi@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 23 Mar 2015 16:38:01 +0000
Subject: [PATCH 374/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13275
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MC/fix_atom_swap.cpp | 8 +++++++-
 1 file changed, 7 insertions(+), 1 deletion(-)

diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp
index 37264fe185..649ac04c6a 100644
--- a/src/MC/fix_atom_swap.cpp
+++ b/src/MC/fix_atom_swap.cpp
@@ -488,6 +488,9 @@ double FixAtomSwap::energy_full()
   int eflag = 1;
   int vflag = 0;
 
+  if (modify->n_pre_neighbor) modify->pre_neighbor();
+  if (modify->n_pre_force) modify->pre_force(vflag);
+  
   if (force->pair) force->pair->compute(eflag,vflag);
 
   if (atom->molecular) {
@@ -498,7 +501,10 @@ double FixAtomSwap::energy_full()
   }
 
   if (force->kspace) force->kspace->compute(eflag,vflag);
- 
+  
+  if (modify->n_post_force) modify->post_force(vflag);
+  if (modify->n_end_of_step) modify->end_of_step();
+  
   update->eflag_global = update->ntimestep;
   double total_energy = c_pe->compute_scalar();
 
-- 
GitLab


From a71d94841a8961acda577dc6c2f458488545fd66 Mon Sep 17 00:00:00 2001
From: pscrozi <pscrozi@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 23 Mar 2015 18:04:12 +0000
Subject: [PATCH 375/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13276
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MC/fix_gcmc.cpp | 14 ++++++++------
 src/MC/fix_gcmc.h   |  1 -
 2 files changed, 8 insertions(+), 7 deletions(-)

diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp
index e4af71faf5..80e81a2ac0 100644
--- a/src/MC/fix_gcmc.cpp
+++ b/src/MC/fix_gcmc.cpp
@@ -218,7 +218,6 @@ void FixGCMC::options(int narg, char **arg)
   molecule_group_inversebit = 0;
   exclusion_group = 0;
   exclusion_group_bit = 0;
-  exclusion_group_inversebit = 0;
   pressure_flag = false;
   pressure = 0.0;
   fugacity_coeff = 1.0;
@@ -432,7 +431,6 @@ void FixGCMC::init()
     if (exclusion_group == -1) 
       error->all(FLERR,"Could not find fix gcmc exclusion group ID");
     exclusion_group_bit = group->bitmask[exclusion_group];
-    exclusion_group_inversebit = exclusion_group_bit ^ ~0;
     
     // neighbor list exclusion setup
     // turn off interactions between group all and the exclusion group
@@ -1281,8 +1279,10 @@ void FixGCMC::attempt_atomic_deletion_full()
 
   int i = pick_random_gas_atom();
 
+  int tmpmask;
   if (i >= 0) {
-    atom->mask[i] |= exclusion_group_bit;
+    tmpmask = atom->mask[i];
+    atom->mask[i] = exclusion_group_bit;
     if (atom->q_flag) {
       q_tmp = atom->q[i];
       atom->q[i] = 0.0;
@@ -1302,7 +1302,7 @@ void FixGCMC::attempt_atomic_deletion_full()
     energy_stored = energy_after;    
   } else {
     if (i >= 0) {
-      atom->mask[i] &= exclusion_group_inversebit;
+      atom->mask[i] = tmpmask;
       if (atom->q_flag) atom->q[i] = q_tmp;
     }
     energy_stored = energy_before;
@@ -1565,9 +1565,11 @@ void FixGCMC::attempt_molecule_deletion_full()
   
   int m = 0;
   double q_tmp[natoms_per_molecule];
+  int tmpmask[atom->nlocal];
   for (int i = 0; i < atom->nlocal; i++) {
     if (atom->molecule[i] == deletion_molecule) {
-      atom->mask[i] |= exclusion_group_bit;
+      tmpmask[i] = atom->mask[i];
+      atom->mask[i] = exclusion_group_bit;
       if (atom->q_flag) {
         q_tmp[m] = atom->q[i];
         m++;
@@ -1597,7 +1599,7 @@ void FixGCMC::attempt_molecule_deletion_full()
     int m = 0;
     for (int i = 0; i < atom->nlocal; i++) {
       if (atom->molecule[i] == deletion_molecule) {
-        atom->mask[i] &= exclusion_group_inversebit;
+        atom->mask[i] = tmpmask[i];
         if (atom->q_flag) {
           atom->q[i] = q_tmp[m];
           m++;
diff --git a/src/MC/fix_gcmc.h b/src/MC/fix_gcmc.h
index 57ad0c4296..cc5a62a11a 100644
--- a/src/MC/fix_gcmc.h
+++ b/src/MC/fix_gcmc.h
@@ -61,7 +61,6 @@ class FixGCMC : public Fix {
   int molecule_group,molecule_group_bit;
   int molecule_group_inversebit;
   int exclusion_group,exclusion_group_bit;
-  int exclusion_group_inversebit;
   int ngcmc_type,nevery,seed;
   int ncycles,nexchanges,nmcmoves;
   int ngas;                 // # of gas atoms on all procs
-- 
GitLab


From 94d653c282ce91bbc057bc7038c34527adfa517f Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 23 Mar 2015 23:29:55 +0000
Subject: [PATCH 376/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13277
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MC/fix_atom_swap.h     | 22 +++++++++++++---
 src/MC/fix_bond_break.h    | 11 ++++----
 src/MC/fix_bond_create.cpp |  2 +-
 src/MC/fix_bond_create.h   | 31 +++++++++++++++++-----
 src/MC/fix_gcmc.h          | 54 +++++++++++++++++++++++++++++++++-----
 src/MC/fix_tfmc.h          | 10 ++++---
 6 files changed, 104 insertions(+), 26 deletions(-)

diff --git a/src/MC/fix_atom_swap.h b/src/MC/fix_atom_swap.h
index 0ad11d500a..3960736e9c 100644
--- a/src/MC/fix_atom_swap.h
+++ b/src/MC/fix_atom_swap.h
@@ -105,19 +105,33 @@ E: Region ID for fix atom/swap does not exist
 
 Self-explanatory.
 
+E: Must specify at least 2 types in fix atom/swap command
+
+Self-explanatory.
+
+E: Need ntypes-1 delta_mu values in fix atom/swap command
+
+Self-explanatory.
+
+E: Only 2 types allowed when not using semi-grand in fix atom/swap command
+
+Self-explanatory.
+
+E: Delta_mu not allowed when not using semi-grand in fix atom/swap command
+
+Self-explanatory.
+
 E: Invalid atom type in fix atom/swap command
 
 The atom type specified in the atom/swap command does not exist.
 
-E: Illegal fix atom/swap gas mass <= 0
+E: All atoms of a swapped type must have the same charge.
 
-The computed mass of the designated atom type was less 
-than or equal to zero.
+Self-explanatory.
 
 E: Cannot do atom/swap on atoms in atom_modify first group
 
 This is a restriction due to the way atoms are organized in a list to
 enable the atom_modify first command.
 
-
 */
diff --git a/src/MC/fix_bond_break.h b/src/MC/fix_bond_break.h
index f104aef7b5..72fa27f55b 100755
--- a/src/MC/fix_bond_break.h
+++ b/src/MC/fix_bond_break.h
@@ -100,13 +100,14 @@ E: Cannot use fix bond/break with non-molecular systems
 Only systems with bonds that can be changed can be used.  Atom_style
 template does not qualify.
 
-E: Fix bond/break requires special_bonds = 0,1,1
+E: Cannot yet use fix bond/break with this improper style
 
-This is a restriction of the current fix bond/break implementation.
+This is a current restriction in LAMMPS.
 
-W: Broken bonds will not alter angles, dihedrals, or impropers
+E: Fix bond/break needs ghost atoms from further away
 
-See the doc page for fix bond/break for more info on this
-restriction.
+This is because the fix needs to walk bonds to a certain distance to
+acquire needed info, The comm_modify cutoff command can be used to
+extend the communication range.
 
 */
diff --git a/src/MC/fix_bond_create.cpp b/src/MC/fix_bond_create.cpp
index 9936729390..217f3171fb 100755
--- a/src/MC/fix_bond_create.cpp
+++ b/src/MC/fix_bond_create.cpp
@@ -606,7 +606,7 @@ void FixBondCreate::check_ghosts()
   int flagall;
   MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world);
   if (flagall) 
-    error->all(FLERR,"Fix3 bond/create needs ghost atoms from further away");
+    error->all(FLERR,"Fix bond/create needs ghost atoms from further away");
   lastcheck = update->ntimestep;
 }
 
diff --git a/src/MC/fix_bond_create.h b/src/MC/fix_bond_create.h
index dee4ffb344..88f37d1a9b 100755
--- a/src/MC/fix_bond_create.h
+++ b/src/MC/fix_bond_create.h
@@ -126,22 +126,27 @@ E: Fix bond/create cutoff is longer than pairwise cutoff
 This is not allowed because bond creation is done using the
 pairwise neighbor list.
 
-E: Fix bond/create requires special_bonds lj = 0,1,1
+E: Fix bond/create angle type is invalid
 
 Self-explanatory.
 
-E: Fix bond/create requires special_bonds coul = 0,1,1
+E: Fix bond/create dihedral type is invalid
 
 Self-explanatory.
 
-W: Created bonds will not create angles, dihedrals, or impropers
+E: Fix bond/create improper type is invalid
 
-See the doc page for fix bond/create for more info on this
-restriction.
+Self-explanatory.
+
+E: Cannot yet use fix bond/create with this improper style
 
-E: Could not count initial bonds in fix bond/create
+This is a current restriction in LAMMPS.
 
-Could not find one of the atoms in a bond on this processor.
+E: Fix bond/create needs ghost atoms from further away
+
+This is because the fix needs to walk bonds to a certain distance to
+acquire needed info, The comm_modify cutoff command can be used to
+extend the communication range.
 
 E: New bond exceeded bonds per atom in fix bond/create
 
@@ -153,4 +158,16 @@ E: New bond exceeded special list size in fix bond/create
 See the special_bonds extra command for info on how to leave space in
 the special bonds list to allow for additional bonds to be formed.
 
+E: Fix bond/create induced too many angles/dihedrals/impropers per atom
+
+See the read_data command for info on setting the "extra angle per
+atom", etc header values to allow for additional angles, etc to be
+formed.
+
+E: Special list size exceeded in fix bond/create
+
+See the read_data command for info on setting the "extra special per
+atom" header value to allow for additional special values to be
+stored.
+
 */
diff --git a/src/MC/fix_gcmc.h b/src/MC/fix_gcmc.h
index cc5a62a11a..60712abeb7 100644
--- a/src/MC/fix_gcmc.h
+++ b/src/MC/fix_gcmc.h
@@ -154,10 +154,42 @@ E: Fix gcmc region extends outside simulation box
 
 Self-explanatory.
 
+E: Fix gcmc molecule must have coordinates
+
+UNDOCUMENTED
+
+E: Fix gcmc molecule must have atom types
+
+UNDOCUMENTED
+
+E: Invalid atom type in fix gcmc mol command
+
+Self-explanatory.
+
+E: Fix gcmc molecule template ID must be same as atom_style template ID
+
+UNDOCUMENTED
+
+E: Cannot use fix gcmc shake and not molecule
+
+UNDOCUMENTED
+
+E: Molecule template ID for fix gcmc does not exist
+
+UNDOCUMENTED
+
+W: Molecule template for fix gcmc has multiple molecules
+
+UNDOCUMENTED
+
 E: Region ID for fix gcmc does not exist
 
 Self-explanatory.
 
+W: fix gcmc using full_energy option
+
+UNDOCUMENTED
+
 E: Invalid atom type in fix gcmc command
 
 The atom type specified in the GCMC command does not exist.
@@ -181,11 +213,23 @@ Should not choose the GCMC molecule feature if no molecules are being
 simulated. The general molecule flag is off, but GCMC's molecule flag
 is on.
 
+E: Fix gcmc shake fix does not exist
+
+Self-explanatory.
+
+E: Fix gcmc and fix shake not using same molecule template ID
+
+Self-explanatory.
+
 E: Cannot use fix gcmc in a 2d simulation
 
 Fix gcmc is set up to run in 3d only. No 2d simulations with fix gcmc
 are allowed.
 
+E: Could not find fix gcmc exclusion group ID
+
+Self-explanatory.
+
 E: Could not find fix gcmc rotation group ID
 
 Self-explanatory.
@@ -204,14 +248,12 @@ E: Fix gcmc ran out of available molecule IDs
 
 See the setting for tagint in the src/lmptype.h file.
 
-E: Fix gcmc could not find any atoms in the user-supplied template molecule
+E: Fix gcmc ran out of available atom IDs
 
-When using the molecule option with fix gcmc, the user must supply a 
-template molecule in the usual LAMMPS data file with its molecule id
-specified in the fix gcmc command as the "type" of the exchanged gas.
+UNDOCUMENTED
 
-E: Fix gcmc incorrect number of atoms per molecule
+E: Too many total atoms
 
-The number of atoms in each gas molecule was not computed correctly.
+UNDOCUMENTED
 
 */
diff --git a/src/MC/fix_tfmc.h b/src/MC/fix_tfmc.h
index 43910d63a8..fee3a944cd 100755
--- a/src/MC/fix_tfmc.h
+++ b/src/MC/fix_tfmc.h
@@ -57,11 +57,11 @@ Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
 
-E: fix tfmc displacement length must be > 0
+E: Fix tfmc displacement length must be > 0
 
-Self-explanatory. You can only enter strictly positive displacement lengths.
+Self-explanatory.
 
-E: Fix tfmc temperature must be > 0"
+E: Fix tfmc temperature must be > 0
 
 Self-explanatory.
 
@@ -69,4 +69,8 @@ E: Illegal fix tfmc random seed
 
 Seeds can only be nonzero positive integers.
 
+E: Fix tfmc is not compatible with fix shake
+
+These two commands cannot currently be used together.
+
 */
-- 
GitLab


From 84a5ec39ec21c3e7fcaade179e44afc155393cf3 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 23 Mar 2015 23:30:50 +0000
Subject: [PATCH 377/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13278
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/CORESHELL/compute_temp_cs.cpp        |   4 +-
 src/CORESHELL/compute_temp_cs.h          |  39 +++----
 src/DIPOLE/pair_lj_long_dipole_long.cpp  |   2 +-
 src/DIPOLE/pair_lj_long_dipole_long.h    |   5 +-
 src/GPU/fix_gpu.h                        |  19 ++--
 src/GPU/pair_born_coul_long_gpu.cpp      |   2 +-
 src/GPU/pair_born_coul_long_gpu.h        |   5 +-
 src/GPU/pair_buck_coul_long_gpu.cpp      |   2 +-
 src/GPU/pair_buck_coul_long_gpu.h        |   5 +-
 src/GPU/pair_coul_cut_gpu.h              |   4 +-
 src/GPU/pair_coul_debye_gpu.h            |   4 +-
 src/GPU/pair_coul_long_gpu.cpp           |   2 +-
 src/GPU/pair_coul_long_gpu.h             |   5 +-
 src/GPU/pair_dpd_gpu.h                   |   2 +-
 src/GPU/pair_dpd_tstat_gpu.h             |   2 +-
 src/GPU/pair_lj_charmm_coul_long_gpu.cpp |   3 +-
 src/GPU/pair_lj_charmm_coul_long_gpu.h   |   5 +-
 src/GPU/pair_lj_class2_coul_long_gpu.cpp |   2 +-
 src/GPU/pair_lj_class2_coul_long_gpu.h   |   5 +-
 src/GPU/pair_lj_cut_coul_long_gpu.cpp    |   2 +-
 src/GPU/pair_lj_cut_coul_long_gpu.h      |   5 +-
 src/GRANULAR/fix_pour.h                  |   9 +-
 src/KOKKOS/atom_kokkos.cpp               |   2 +-
 src/KOKKOS/atom_vec_angle_kokkos.h       |   9 ++
 src/KOKKOS/atom_vec_atomic_kokkos.h      |   9 ++
 src/KOKKOS/atom_vec_bond_kokkos.h        |   9 ++
 src/KOKKOS/atom_vec_charge_kokkos.h      |   9 ++
 src/KOKKOS/atom_vec_full_kokkos.h        |   9 ++
 src/KOKKOS/atom_vec_molecular_kokkos.h   |   9 ++
 src/KOKKOS/comm_kokkos.cpp               |  13 ++-
 src/KOKKOS/comm_kokkos.h                 |  13 +++
 src/KOKKOS/fix_langevin_kokkos.h         |  58 ++---------
 src/KOKKOS/kokkos.h                      |  14 +++
 src/KOKKOS/pair_buck_kokkos.h            |   8 ++
 src/KOKKOS/pair_coul_cut_kokkos.h        |  10 ++
 src/KOKKOS/pair_coul_dsf_kokkos.h        |   4 +
 src/KOKKOS/pair_coul_wolf_kokkos.h       |   4 +
 src/KOKKOS/pair_eam_kokkos.h             |   4 +
 src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h |  14 +++
 src/KOKKOS/pair_lj_cut_kokkos.h          |  14 +++
 src/KOKKOS/pair_table_kokkos.h           |   4 +
 src/KSPACE/ewald.h                       |  13 +--
 src/KSPACE/ewald_disp.h                  |   4 +-
 src/KSPACE/msm.h                         |  22 ++--
 src/KSPACE/msm_cg.h                      |   4 +
 src/KSPACE/pair_born_coul_msm.h          |  24 -----
 src/KSPACE/pair_buck_coul_msm.h          |  24 -----
 src/KSPACE/pair_coul_msm.h               |  24 -----
 src/KSPACE/pair_lj_charmm_coul_msm.h     |  36 +------
 src/KSPACE/pair_lj_cut_coul_msm.h        |  24 -----
 src/KSPACE/pppm.cpp                      |   2 +-
 src/KSPACE/pppm.h                        |  25 +++--
 src/KSPACE/pppm_cg.h                     |   4 +
 src/KSPACE/pppm_disp.h                   |  33 +++---
 src/KSPACE/pppm_disp_tip4p.h             |   4 +
 src/KSPACE/pppm_stagger.h                |   4 +
 src/KSPACE/pppm_tip4p.h                  |   4 +
 src/MANYBODY/pair_comb3.cpp              |  10 +-
 src/MANYBODY/pair_comb3.h                |  40 ++++----
 src/MISC/fix_deposit.h                   |   5 -
 src/MISC/fix_oneway.cpp                  |   5 +-
 src/MISC/fix_oneway.h                    |   4 +
 src/MPIIO/dump_atom_mpiio.h              |   2 +-
 src/MPIIO/dump_cfg_mpiio.h               |  15 ++-
 src/MPIIO/dump_custom_mpiio.h            |   2 +-
 src/MPIIO/dump_xyz_mpiio.h               |   2 +-
 src/PERI/compute_dilatation_atom.h       |  22 ++++
 src/PERI/compute_plasticity_atom.h       |  22 ++++
 src/PERI/pair_peri_eps.h                 |   2 +-
 src/PYTHON/python.cpp                    |   3 +-
 src/PYTHON/python.h                      |  68 +++++++++++++
 src/QEQ/fix_qeq.h                        |  27 +++++
 src/QEQ/fix_qeq_dynamic.h                |  26 +++++
 src/QEQ/fix_qeq_point.h                  |  20 ++++
 src/QEQ/fix_qeq_shielded.cpp             |   3 +-
 src/QEQ/fix_qeq_shielded.h               |  36 +++++++
 src/QEQ/fix_qeq_slater.h                 |  38 +++++++
 src/REAX/pair_reax.h                     |   4 +
 src/REPLICA/verlet_split.h               |   4 +
 src/RIGID/fix_rattle.cpp                 |  24 ++---
 src/RIGID/fix_rattle.h                   |  28 +++++
 src/RIGID/fix_rigid.h                    |   2 +-
 src/RIGID/fix_rigid_nh.cpp               |  10 +-
 src/RIGID/fix_rigid_nh.h                 |   4 -
 src/RIGID/fix_rigid_nh_small.cpp         |  10 +-
 src/RIGID/fix_rigid_nh_small.h           |  38 ++-----
 src/RIGID/fix_rigid_nph_small.cpp        |   7 +-
 src/RIGID/fix_rigid_nph_small.h          |  12 +--
 src/RIGID/fix_rigid_npt_small.cpp        |   8 +-
 src/RIGID/fix_rigid_npt_small.h          |  22 ++--
 src/RIGID/fix_rigid_nvt_small.h          |  18 ++--
 src/RIGID/fix_rigid_small.h              |  14 +--
 src/SNAP/compute_sna_atom.h              |  22 ++++
 src/SNAP/compute_snad_atom.h             |  22 ++++
 src/SNAP/compute_snav_atom.h             |  22 ++++
 src/SNAP/pair_snap.cpp                   |  35 ++-----
 src/SNAP/pair_snap.h                     |  61 +++++++++++
 src/SNAP/sna.cpp                         |   2 +-
 src/SNAP/sna.h                           |   9 ++
 src/SRD/fix_srd.cpp                      |  39 ++++---
 src/SRD/fix_srd.h                        |  16 ++-
 src/VORONOI/compute_voronoi_atom.cpp     |  20 ++--
 src/VORONOI/compute_voronoi_atom.h       |  20 +++-
 src/XTC/dump_xtc.cpp                     |  12 ++-
 src/XTC/dump_xtc.h                       |  12 +++
 src/angle_hybrid.h                       |   4 +-
 src/atom.h                               |   7 +-
 src/atom_vec.h                           |   2 +-
 src/atom_vec_body.h                      |   6 +-
 src/balance.h                            |   8 +-
 src/comm.h                               |  53 +++++-----
 src/comm_brick.h                         |  63 ------------
 src/comm_tiled.h                         |  16 +--
 src/compute.h                            |  16 ---
 src/compute_chunk_atom.cpp               |   6 +-
 src/compute_chunk_atom.h                 |  59 +++++------
 src/compute_com_chunk.h                  |  12 +--
 src/compute_gyration_chunk.h             |  12 +--
 src/compute_inertia_chunk.h              |  12 +--
 src/compute_msd_chunk.h                  |  16 +--
 src/compute_pressure.cpp                 |   4 +-
 src/compute_pressure.h                   |  12 +--
 src/compute_property_chunk.h             |  26 ++---
 src/compute_reduce.cpp                   |   2 +-
 src/compute_reduce.h                     |   4 -
 src/compute_stress_atom.h                |   4 +-
 src/compute_temp_chunk.h                 |  20 ++--
 src/compute_torque_chunk.h               |  12 +--
 src/compute_vcm_chunk.h                  |  12 +--
 src/create_atoms.h                       |  10 +-
 src/create_bonds.h                       |  54 +++-------
 src/delete_atoms.h                       |  16 ++-
 src/domain.h                             |  13 +--
 src/dump_custom.h                        |  18 ++--
 src/dump_local.h                         |   3 +-
 src/fix_adapt.h                          |   5 +-
 src/fix_ave_chunk.h                      | 124 ++++-------------------
 src/fix_ave_spatial.h                    |   6 +-
 src/fix_ave_time.h                       |   4 +-
 src/fix_balance.h                        |  12 +--
 src/fix_group.h                          |  18 ++--
 src/fix_store_state.cpp                  |   9 +-
 src/fix_store_state.h                    |  18 ++--
 src/fix_temp_csvr.cpp                    |   7 +-
 src/fix_temp_csvr.h                      |  14 +--
 src/fix_vector.h                         |  33 +++---
 src/force.h                              |  38 ++-----
 src/group.h                              |  16 +--
 src/input.h                              |  21 ++--
 src/kspace.h                             |   6 +-
 src/lammps.h                             |  25 ++---
 src/modify.h                             |  16 +--
 src/molecule.h                           |   2 +-
 src/neighbor.h                           |   4 +
 src/output.h                             |   8 +-
 src/pair.h                               |   2 +-
 src/pair_coul_streitz.cpp                |  10 +-
 src/pair_coul_streitz.h                  |  35 ++++---
 src/pair_hybrid.h                        |   2 +-
 src/read_data.h                          |  32 +++---
 src/read_dump.h                          |   6 +-
 src/read_restart.h                       |  12 +--
 src/rerun.h                              |   2 +-
 src/thermo.h                             |   6 +-
 src/variable.h                           |  23 ++---
 src/velocity.h                           |   4 +-
 src/version.h                            |   2 +-
 src/write_dump.h                         |   4 -
 168 files changed, 1286 insertions(+), 1191 deletions(-)

diff --git a/src/CORESHELL/compute_temp_cs.cpp b/src/CORESHELL/compute_temp_cs.cpp
index f786b6533b..6d0aa2514a 100644
--- a/src/CORESHELL/compute_temp_cs.cpp
+++ b/src/CORESHELL/compute_temp_cs.cpp
@@ -61,12 +61,12 @@ ComputeTempCS::ComputeTempCS(LAMMPS *lmp, int narg, char **arg) :
 
   cgroup = group->find(arg[3]);
   if (cgroup == -1) 
-    error->all(FLERR,"Could not find specified group ID for core particles");
+    error->all(FLERR,"Cannot find specified group ID for core particles");
   groupbit_c = group->bitmask[cgroup];
 
   sgroup = group->find(arg[4]);
   if (sgroup == -1) 
-    error->all(FLERR,"Could not find specified group ID for shell particles");
+    error->all(FLERR,"Cannot find specified group ID for shell particles");
   groupbit_s = group->bitmask[sgroup];
 
   // create a new fix STORE style
diff --git a/src/CORESHELL/compute_temp_cs.h b/src/CORESHELL/compute_temp_cs.h
index 7b25e9878d..c09edf3c54 100644
--- a/src/CORESHELL/compute_temp_cs.h
+++ b/src/CORESHELL/compute_temp_cs.h
@@ -74,47 +74,32 @@ Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
 
-E: Option mol of compute temp/vcm requires molecular atom style
+E: Compute temp/cs used when bonds are not allowed
 
-Self-explanatory.
+This compute only works on pairs of bonded particles.
 
-E: Option prop of compute temp/vcm requires one set of parameters 
-added by the property/atom fix
+E: Cannot find specified group ID for core particles
 
 Self-explanatory.
 
-E: Fix property/atom vector must contain only intergers to assign 
-sub-ID property
+E: Cannot find specified group ID for shell particles
 
 Self-explanatory.
 
-E: Specified sub-ID property does not exist or has not been created 
-by the property/atom fix
-
-Self-explanatory. Usually this means that the specified fix 
-property/atom ID does not match the ID stated in the compute temp/vcm.
+E: Compute temp/cs requires ghost atoms store velocity
 
-E: Molecule count changed in compute com/temp/molecule
+Use the comm_modify vel yes command to enable this.
 
-Number of molecules must remain constant over time.
+E: Number of core atoms != number of shell atoms
 
-E: Sub-ID count changed in compute vcm/temp
+There must be a one-to-one pairing of core and shell atoms.
 
-Number of Sub-ID groups must remain constant over time.
+E: Core/shell partner atom not found
 
-W: Atom with sub-ID = 0 included in compute group
+Could not find one of the atoms in the bond pair.
 
-Self-explanatory. A sub-ID with value 0 will be counted as a normal sub-ID 
-and not left out of by the compute treatment. Therefore a sub-ID of 0 is to 
-be avoided.
+E: Core/shell partners were not all found
 
-E: Too many sub-ID groups for compute
-
-Self-explanatory.
-
-W: More than 2 atoms specified with the same sub-ID, in the case 
-of a core-shell model simulation only core and shell should share the same ID
-
-Self-explanatory.
+Could not find or more atoms in the bond pairs.
 
 */
diff --git a/src/DIPOLE/pair_lj_long_dipole_long.cpp b/src/DIPOLE/pair_lj_long_dipole_long.cpp
index 7253dd3c13..c1ba7b09bd 100755
--- a/src/DIPOLE/pair_lj_long_dipole_long.cpp
+++ b/src/DIPOLE/pair_lj_long_dipole_long.cpp
@@ -248,7 +248,7 @@ void PairLJLongDipoleLong::init_style()
 
   if (ewald_order&(1<<3)) {				// r^-1 kspace
     if (force->kspace == NULL) 
-      error->all(FLERR,"Pair style is incompatible with KSpace style");
+      error->all(FLERR,"Pair style requires a KSpace style");
     for (i=0; style3[i]&&strcmp(force->kspace_style, style3[i]); ++i);
     if (!style3[i])
       error->all(FLERR,"Pair style is incompatible with KSpace style");
diff --git a/src/DIPOLE/pair_lj_long_dipole_long.h b/src/DIPOLE/pair_lj_long_dipole_long.h
index cedf725547..b7a0c38020 100755
--- a/src/DIPOLE/pair_lj_long_dipole_long.h
+++ b/src/DIPOLE/pair_lj_long_dipole_long.h
@@ -106,10 +106,9 @@ E: Pair lj/long/dipole/long requires atom attributes mu, torque
 
 The atom style defined does not have these attributes.
 
-E: Pair style is incompatible with KSpace style
+E: Pair style requires a KSpace style
 
-If a pair style with a long-range Coulombic component is selected,
-then a kspace style must also be used.
+No kspace style is defined.
 
 E: Pair style lj/long/dipole/long does not currently support respa
 
diff --git a/src/GPU/fix_gpu.h b/src/GPU/fix_gpu.h
index 6cbcaf88a7..613af16109 100644
--- a/src/GPU/fix_gpu.h
+++ b/src/GPU/fix_gpu.h
@@ -50,7 +50,7 @@ class FixGPU : public Fix {
 
 /* ERROR/WARNING messages:
 
-E: Cannot use fix GPU with USER-CUDA mode enabled
+E: Cannot use GPU package with USER-CUDA package enabled
 
 You cannot use both the GPU and USER-CUDA packages
 together.  Use one or the other.
@@ -61,15 +61,6 @@ Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
 
-E: Cannot use force/neigh with triclinic box
-
-This is a current limitation of the GPU implementation
-in LAMMPS.
-
-E: Cannot use force/hybrid_neigh with triclinic box
-
-Self-explanatory.
-
 E: No OpenMP support compiled in
 
 An OpenMP flag is set, but LAMMPS was not built with
@@ -87,6 +78,14 @@ E: GPU split param must be positive for hybrid pair styles
 
 See the package gpu command.
 
+E: Cannot use package gpu neigh yes with triclinic box
+
+This is a current restriction in LAMMPS.
+
+W: Using package gpu without any pair style defined
+
+Self-explanatory.
+
 E: Cannot use neigh_modify exclude with GPU neighbor builds
 
 This is a current limitation of the GPU implementation
diff --git a/src/GPU/pair_born_coul_long_gpu.cpp b/src/GPU/pair_born_coul_long_gpu.cpp
index cabdaeeeaa..7873912020 100644
--- a/src/GPU/pair_born_coul_long_gpu.cpp
+++ b/src/GPU/pair_born_coul_long_gpu.cpp
@@ -173,7 +173,7 @@ void PairBornCoulLongGPU::init_style()
   // insure use of KSpace long-range solver, set g_ewald
 
   if (force->kspace == NULL)
-    error->all(FLERR,"Pair style is incompatible with KSpace style");
+    error->all(FLERR,"Pair style requires a KSpace style");
   g_ewald = force->kspace->g_ewald;
 
   int maxspecial=0;
diff --git a/src/GPU/pair_born_coul_long_gpu.h b/src/GPU/pair_born_coul_long_gpu.h
index 18b932f6e0..f188f93d1f 100644
--- a/src/GPU/pair_born_coul_long_gpu.h
+++ b/src/GPU/pair_born_coul_long_gpu.h
@@ -59,9 +59,8 @@ E: Cannot use newton pair with born/coul/long/gpu pair style
 
 Self-explanatory.
 
-E: Pair style is incompatible with KSpace style
+E: Pair style requires a KSpace style
 
-If a pair style with a long-range Coulombic component is selected,
-then a kspace style must also be used.
+No kspace style is defined.
 
 */
diff --git a/src/GPU/pair_buck_coul_long_gpu.cpp b/src/GPU/pair_buck_coul_long_gpu.cpp
index 108596c319..bb93b1d08c 100644
--- a/src/GPU/pair_buck_coul_long_gpu.cpp
+++ b/src/GPU/pair_buck_coul_long_gpu.cpp
@@ -169,7 +169,7 @@ void PairBuckCoulLongGPU::init_style()
   // insure use of KSpace long-range solver, set g_ewald
 
   if (force->kspace == NULL)
-    error->all(FLERR,"Pair style is incompatible with KSpace style");
+    error->all(FLERR,"Pair style requires a KSpace style");
   g_ewald = force->kspace->g_ewald;
 
   int maxspecial=0;
diff --git a/src/GPU/pair_buck_coul_long_gpu.h b/src/GPU/pair_buck_coul_long_gpu.h
index cd69f4d41d..3925209ae1 100644
--- a/src/GPU/pair_buck_coul_long_gpu.h
+++ b/src/GPU/pair_buck_coul_long_gpu.h
@@ -59,9 +59,8 @@ E: Cannot use newton pair with buck/coul/long/gpu pair style
 
 Self-explanatory.
 
-E: Pair style is incompatible with KSpace style
+E: Pair style requires a KSpace style
 
-If a pair style with a long-range Coulombic component is selected,
-then a kspace style must also be used.
+No kspace style is defined.
 
 */
diff --git a/src/GPU/pair_coul_cut_gpu.h b/src/GPU/pair_coul_cut_gpu.h
index 9517b17df7..352147dbb9 100644
--- a/src/GPU/pair_coul_cut_gpu.h
+++ b/src/GPU/pair_coul_cut_gpu.h
@@ -52,11 +52,11 @@ E: Insufficient memory on accelerator
 There is insufficient memory on one of the devices specified for the gpu
 package
 
-E: Pair style lj/cut/coul/cut/gpu requires atom attribute q
+E: Pair style coul/cut/gpu requires atom attribute q
 
 The atom style defined does not have this attribute.
 
-E: Cannot use newton pair with lj/cut/coul/cut/gpu pair style
+E: Cannot use newton pair with coul/cut/gpu pair style
 
 Self-explanatory.
 
diff --git a/src/GPU/pair_coul_debye_gpu.h b/src/GPU/pair_coul_debye_gpu.h
index 7c77303dca..eebb44c357 100644
--- a/src/GPU/pair_coul_debye_gpu.h
+++ b/src/GPU/pair_coul_debye_gpu.h
@@ -52,11 +52,11 @@ E: Insufficient memory on accelerator
 There is insufficient memory on one of the devices specified for the gpu
 package
 
-E: Pair style lj/cut/coul/debye/gpu requires atom attribute q
+E: Pair style coul/debye/gpu requires atom attribute q
 
 The atom style defined does not have this attribute.
 
-E: Cannot use newton pair with lj/cut/coul/debye/gpu pair style
+E: Cannot use newton pair with coul/debye/gpu pair style
 
 Self-explanatory.
 
diff --git a/src/GPU/pair_coul_long_gpu.cpp b/src/GPU/pair_coul_long_gpu.cpp
index 9bc5286078..68742efbcd 100644
--- a/src/GPU/pair_coul_long_gpu.cpp
+++ b/src/GPU/pair_coul_long_gpu.cpp
@@ -152,7 +152,7 @@ void PairCoulLongGPU::init_style()
   // insure use of KSpace long-range solver, set g_ewald
 
   if (force->kspace == NULL)
-    error->all(FLERR,"Pair style is incompatible with KSpace style");
+    error->all(FLERR,"Pair style requires a KSpace style");
   g_ewald = force->kspace->g_ewald;
 
   // setup force tables
diff --git a/src/GPU/pair_coul_long_gpu.h b/src/GPU/pair_coul_long_gpu.h
index dc58cb07de..7cfb55cd9f 100644
--- a/src/GPU/pair_coul_long_gpu.h
+++ b/src/GPU/pair_coul_long_gpu.h
@@ -60,9 +60,8 @@ E: Cannot use newton pair with coul/long/gpu pair style
 
 Self-explanatory.
 
-E: Pair style is incompatible with KSpace style
+E: Pair style requires a KSpace style
 
-If a pair style with a long-range Coulombic component is selected,
-then a kspace style must also be used.
+No kspace style is defined.
 
 */
diff --git a/src/GPU/pair_dpd_gpu.h b/src/GPU/pair_dpd_gpu.h
index 8dd66b4eb6..e9d91b7ae0 100644
--- a/src/GPU/pair_dpd_gpu.h
+++ b/src/GPU/pair_dpd_gpu.h
@@ -51,7 +51,7 @@ E: Insufficient memory on accelerator
 There is insufficient memory on one of the devices specified for the gpu
 package
 
-E: Cannot use newton pair with lj/cut/gpu pair style
+E: Cannot use newton pair with dpd/gpu pair style
 
 Self-explanatory.
 
diff --git a/src/GPU/pair_dpd_tstat_gpu.h b/src/GPU/pair_dpd_tstat_gpu.h
index 606959417d..f36944d6d6 100644
--- a/src/GPU/pair_dpd_tstat_gpu.h
+++ b/src/GPU/pair_dpd_tstat_gpu.h
@@ -51,7 +51,7 @@ E: Insufficient memory on accelerator
 There is insufficient memory on one of the devices specified for the gpu
 package
 
-E: Cannot use newton pair with lj/cut/gpu pair style
+E: Cannot use newton pair with dpd/tstat/gpu pair style
 
 Self-explanatory.
 
diff --git a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp
index da9974e7f9..df88bd0777 100644
--- a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp
@@ -150,6 +150,7 @@ void PairLJCharmmCoulLongGPU::init_style()
     error->all(FLERR,"Cannot use newton pair with lj/charmm/coul/long/gpu pair style");
 
   // Repeat cutsq calculation because done after call to init_style
+
   double cut;
   for (int i = 1; i <= atom->ntypes; i++) {
     for (int j = i; j <= atom->ntypes; j++) {
@@ -171,7 +172,7 @@ void PairLJCharmmCoulLongGPU::init_style()
   // insure use of KSpace long-range solver, set g_ewald
 
   if (force->kspace == NULL)
-    error->all(FLERR,"Pair style is incompatible with KSpace style");
+    error->all(FLERR,"Pair style requires a KSpace style");
   g_ewald = force->kspace->g_ewald;
 
   // setup force tables
diff --git a/src/GPU/pair_lj_charmm_coul_long_gpu.h b/src/GPU/pair_lj_charmm_coul_long_gpu.h
index 8ec41bee9b..3c21ef4f37 100644
--- a/src/GPU/pair_lj_charmm_coul_long_gpu.h
+++ b/src/GPU/pair_lj_charmm_coul_long_gpu.h
@@ -59,9 +59,8 @@ E: Cannot use newton pair with lj/charmm/coul/long/gpu pair style
 
 Self-explanatory.
 
-E: Pair style is incompatible with KSpace style
+E: Pair style requires a KSpace style
 
-If a pair style with a long-range Coulombic component is selected,
-then a kspace style must also be used.
+No kspace style is defined.
 
 */
diff --git a/src/GPU/pair_lj_class2_coul_long_gpu.cpp b/src/GPU/pair_lj_class2_coul_long_gpu.cpp
index 1ec4f5aa83..b675f87d50 100644
--- a/src/GPU/pair_lj_class2_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_class2_coul_long_gpu.cpp
@@ -166,7 +166,7 @@ void PairLJClass2CoulLongGPU::init_style()
   // insure use of KSpace long-range solver, set g_ewald
 
   if (force->kspace == NULL)
-    error->all(FLERR,"Pair style is incompatible with KSpace style");
+    error->all(FLERR,"Pair style requires a KSpace style");
   g_ewald = force->kspace->g_ewald;
 
   int maxspecial=0;
diff --git a/src/GPU/pair_lj_class2_coul_long_gpu.h b/src/GPU/pair_lj_class2_coul_long_gpu.h
index bee57cd3f8..8fe8a1c6db 100644
--- a/src/GPU/pair_lj_class2_coul_long_gpu.h
+++ b/src/GPU/pair_lj_class2_coul_long_gpu.h
@@ -59,9 +59,8 @@ E: Cannot use newton pair with lj/class2/coul/long/gpu pair style
 
 Self-explanatory.
 
-E: Pair style is incompatible with KSpace style
+E: Pair style requires a KSpace style
 
-If a pair style with a long-range Coulombic component is selected,
-then a kspace style must also be used.
+No kspace style is defined.
 
 */
diff --git a/src/GPU/pair_lj_cut_coul_long_gpu.cpp b/src/GPU/pair_lj_cut_coul_long_gpu.cpp
index d800759d7f..d5025ffda9 100644
--- a/src/GPU/pair_lj_cut_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_long_gpu.cpp
@@ -171,7 +171,7 @@ void PairLJCutCoulLongGPU::init_style()
   // insure use of KSpace long-range solver, set g_ewald
 
   if (force->kspace == NULL)
-    error->all(FLERR,"Pair style is incompatible with KSpace style");
+    error->all(FLERR,"Pair style requires a KSpace style");
   g_ewald = force->kspace->g_ewald;
 
   // setup force tables
diff --git a/src/GPU/pair_lj_cut_coul_long_gpu.h b/src/GPU/pair_lj_cut_coul_long_gpu.h
index 231ed9d086..cea285fa04 100644
--- a/src/GPU/pair_lj_cut_coul_long_gpu.h
+++ b/src/GPU/pair_lj_cut_coul_long_gpu.h
@@ -60,9 +60,8 @@ E: Cannot use newton pair with lj/cut/coul/long/gpu pair style
 
 Self-explanatory.
 
-E: Pair style is incompatible with KSpace style
+E: Pair style requires a KSpace style
 
-If a pair style with a long-range Coulombic component is selected,
-then a kspace style must also be used.
+No kspace style is defined.
 
 */
diff --git a/src/GRANULAR/fix_pour.h b/src/GRANULAR/fix_pour.h
index 4f681e02b2..ceab4b51a9 100644
--- a/src/GRANULAR/fix_pour.h
+++ b/src/GRANULAR/fix_pour.h
@@ -165,6 +165,10 @@ E: No fix gravity defined for fix pour
 
 Gravity is required to use fix pour.
 
+E: Fix pour insertion count per timestep is 0
+
+Self-explanatory.
+
 E: Cannot use fix pour with triclinic box
 
 This option is not yet supported.
@@ -218,11 +222,6 @@ E: Molecule template ID for fix pour does not exist
 
 Self-explanatory.
 
-W: Molecule template for fix pour has multiple molecules
-
-The fix pour command will only create molecules of a single type,
-i.e. the first molecule in the template.
-
 E: Fix pour polydisperse fractions do not sum to 1.0
 
 Self-explanatory.
diff --git a/src/KOKKOS/atom_kokkos.cpp b/src/KOKKOS/atom_kokkos.cpp
index c67bb1352e..b36ad88e60 100644
--- a/src/KOKKOS/atom_kokkos.cpp
+++ b/src/KOKKOS/atom_kokkos.cpp
@@ -201,7 +201,7 @@ void AtomKokkos::sort()
   //  if (current[i] != permute[i]) flag = 1;
   //int flagall;
   //MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world);
-  //if (flagall) error->all(FLERR,"Atom sort did not operate correctly");
+  //if (flagall) error->Xall(FLERR,"Atom sort did not operate correctly");
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/atom_vec_angle_kokkos.h b/src/KOKKOS/atom_vec_angle_kokkos.h
index 1fc32c4d36..39874780f1 100644
--- a/src/KOKKOS/atom_vec_angle_kokkos.h
+++ b/src/KOKKOS/atom_vec_angle_kokkos.h
@@ -150,4 +150,13 @@ class AtomVecAngleKokkos : public AtomVecKokkos {
 
 /* ERROR/WARNING messages:
 
+E: Per-processor system is too big
+
+The number of owned atoms plus ghost atoms on a single
+processor must fit in 32-bit integer.
+
+E: Invalid atom type in Atoms section of data file
+
+Atom types must range from 1 to specified # of types.
+
 */
diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.h b/src/KOKKOS/atom_vec_atomic_kokkos.h
index 7788c1532c..291f6b4b78 100644
--- a/src/KOKKOS/atom_vec_atomic_kokkos.h
+++ b/src/KOKKOS/atom_vec_atomic_kokkos.h
@@ -110,4 +110,13 @@ class AtomVecAtomicKokkos : public AtomVecKokkos {
 
 /* ERROR/WARNING messages:
 
+E: Per-processor system is too big
+
+The number of owned atoms plus ghost atoms on a single
+processor must fit in 32-bit integer.
+
+E: Invalid atom type in Atoms section of data file
+
+Atom types must range from 1 to specified # of types.
+
 */
diff --git a/src/KOKKOS/atom_vec_bond_kokkos.h b/src/KOKKOS/atom_vec_bond_kokkos.h
index b5e69f3f3a..1ff9d8fa45 100644
--- a/src/KOKKOS/atom_vec_bond_kokkos.h
+++ b/src/KOKKOS/atom_vec_bond_kokkos.h
@@ -138,4 +138,13 @@ class AtomVecBondKokkos : public AtomVecKokkos {
 
 /* ERROR/WARNING messages:
 
+E: Per-processor system is too big
+
+The number of owned atoms plus ghost atoms on a single
+processor must fit in 32-bit integer.
+
+E: Invalid atom type in Atoms section of data file
+
+Atom types must range from 1 to specified # of types.
+
 */
diff --git a/src/KOKKOS/atom_vec_charge_kokkos.h b/src/KOKKOS/atom_vec_charge_kokkos.h
index 7724f30364..46a05371aa 100644
--- a/src/KOKKOS/atom_vec_charge_kokkos.h
+++ b/src/KOKKOS/atom_vec_charge_kokkos.h
@@ -123,4 +123,13 @@ class AtomVecChargeKokkos : public AtomVecKokkos {
 
 /* ERROR/WARNING messages:
 
+E: Per-processor system is too big
+
+The number of owned atoms plus ghost atoms on a single
+processor must fit in 32-bit integer.
+
+E: Invalid atom type in Atoms section of data file
+
+Atom types must range from 1 to specified # of types.
+
 */
diff --git a/src/KOKKOS/atom_vec_full_kokkos.h b/src/KOKKOS/atom_vec_full_kokkos.h
index 5569e42a83..b66d6b70f0 100644
--- a/src/KOKKOS/atom_vec_full_kokkos.h
+++ b/src/KOKKOS/atom_vec_full_kokkos.h
@@ -180,4 +180,13 @@ class AtomVecFullKokkos : public AtomVecKokkos {
 
 /* ERROR/WARNING messages:
 
+E: Per-processor system is too big
+
+The number of owned atoms plus ghost atoms on a single
+processor must fit in 32-bit integer.
+
+E: Invalid atom type in Atoms section of data file
+
+Atom types must range from 1 to specified # of types.
+
 */
diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.h b/src/KOKKOS/atom_vec_molecular_kokkos.h
index f1a5b30003..9d86700657 100644
--- a/src/KOKKOS/atom_vec_molecular_kokkos.h
+++ b/src/KOKKOS/atom_vec_molecular_kokkos.h
@@ -175,4 +175,13 @@ class AtomVecMolecularKokkos : public AtomVecKokkos {
 
 /* ERROR/WARNING messages:
 
+E: Per-processor system is too big
+
+The number of owned atoms plus ghost atoms on a single
+processor must fit in 32-bit integer.
+
+E: Invalid atom type in Atoms section of data file
+
+Atom types must range from 1 to specified # of types.
+
 */
diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp
index bcbf1efc7e..b2a1f9f7a6 100644
--- a/src/KOKKOS/comm_kokkos.cpp
+++ b/src/KOKKOS/comm_kokkos.cpp
@@ -54,6 +54,7 @@ CommKokkos::CommKokkos(LAMMPS *lmp) : CommBrick(lmp)
   // k_buf_send = ArrayTypes<LMPDeviceType>::
   //   tdual_xfloat_2d("comm:k_buf_send",(maxsend+BUFEXTRA+5)/6,6);
   // buf_send = k_buf_send.view<LMPHostType>().ptr_on_device();
+
   maxsend = 0;
   buf_send = NULL;
 
@@ -61,6 +62,7 @@ CommKokkos::CommKokkos(LAMMPS *lmp) : CommBrick(lmp)
   // k_buf_recv = ArrayTypes<LMPDeviceType>::
   //   tdual_xfloat_2d("comm:k_buf_recv",(maxrecv+5)/6,6);
   // buf_recv = k_buf_recv.view<LMPHostType>().ptr_on_device();
+
   maxrecv = 0;
   buf_recv = NULL;
 
@@ -363,7 +365,8 @@ void CommKokkos::exchange()
     if(!exchange_comm_classic) {
       static int print = 1;
       if(print) {
-        error->warning(FLERR,"Kokkos communication does not currently support fixes sending data. Switching to classic communication.");
+        error->warning(FLERR,"Fixes cannot send data in Kokkos communication, "
+		       "switching to classic communication");
         print = 0;
       }
       exchange_comm_classic = true;
@@ -768,7 +771,7 @@ void CommKokkos::borders_device() {
             nsend = total_send.h_view(0);
           } else {
             error->all(FLERR,"Required border comm not yet "
-                       "implemented with Kokkos\n");
+                       "implemented with Kokkos");
             for (i = nfirst; i < nlast; i++) {
               itype = type[i];
               if (x[i][dim] >= mlo[itype] && x[i][dim] <= mhi[itype]) {
@@ -780,7 +783,7 @@ void CommKokkos::borders_device() {
 
         } else {
           error->all(FLERR,"Required border comm not yet "
-                     "implemented with Kokkos\n");
+                     "implemented with Kokkos");
           if (style == SINGLE) {
             ngroup = atom->nfirst;
             for (i = 0; i < ngroup; i++)
@@ -819,7 +822,7 @@ void CommKokkos::borders_device() {
         grow_send_kokkos(nsend*size_border,0);
       if (ghost_velocity) {
         error->all(FLERR,"Required border comm not yet "
-                   "implemented with Kokkos\n");
+                   "implemented with Kokkos");
         n = avec->pack_border_vel(nsend,sendlist[iswap],buf_send,
                                   pbc_flag[iswap],pbc[iswap]);
       }
@@ -853,7 +856,7 @@ void CommKokkos::borders_device() {
 
       if (ghost_velocity) {
         error->all(FLERR,"Required border comm not yet "
-                   "implemented with Kokkos\n");
+                   "implemented with Kokkos");
         avec->unpack_border_vel(nrecv,atom->nlocal+atom->nghost,buf);
       }
       else
diff --git a/src/KOKKOS/comm_kokkos.h b/src/KOKKOS/comm_kokkos.h
index dcb879ae1d..b73d425f10 100644
--- a/src/KOKKOS/comm_kokkos.h
+++ b/src/KOKKOS/comm_kokkos.h
@@ -73,4 +73,17 @@ class CommKokkos : public CommBrick {
 
 /* ERROR/WARNING messages:
 
+E: Ghost velocity forward comm not yet implemented with Kokkos
+
+This is a current restriction.
+
+W: Fixes cannot send data in Kokkos communication, switching to classic communication
+
+This is current restriction with Kokkos.
+
+E: Required border comm not yet implemented with Kokkos
+
+There are various limitations in the communication options supported
+by Kokkos.
+
 */
diff --git a/src/KOKKOS/fix_langevin_kokkos.h b/src/KOKKOS/fix_langevin_kokkos.h
index 927dc7e6c3..8b4b5feb7a 100644
--- a/src/KOKKOS/fix_langevin_kokkos.h
+++ b/src/KOKKOS/fix_langevin_kokkos.h
@@ -214,61 +214,21 @@ namespace LAMMPS_NS {
 
 /* ERROR/WARNING messages:
 
-   E: Illegal ... command
+E: Fix langevin omega is not yet implemented with kokkos
 
-   Self-explanatory.  Check the input script syntax and compare to the
-   documentation for the command.  You can use -echo screen as a
-   command-line option when running LAMMPS to see the offending line.
+This option is not yet available.
 
-   E: Fix langevin period must be > 0.0
+E: Fix langevin angmom is not yet implemented with kokkos
 
-   The time window for temperature relaxation must be > 0
+This option is not yet available.
 
-   E: Fix langevin omega requires atom style sphere
+E: Cannot zero Langevin force of 0 atoms
 
-   Self-explanatory.
+The group has zero atoms, so you cannot request its force
+be zeroed.
 
-   E: Fix langevin angmom requires atom style ellipsoid
+E: Fix langevin variable returned negative temperature
 
-   Self-explanatory.
-
-   E: Variable name for fix langevin does not exist
-
-   Self-explanatory.
-
-   E: Variable for fix langevin is invalid style
-
-   It must be an equal-style variable.
-
-   E: Fix langevin omega requires extended particles
-
-   One of the particles has radius 0.0.
-
-   E: Fix langevin angmom requires extended particles
-
-   This fix option cannot be used with point paritlces.
-
-   E: Cannot zero Langevin force of 0 atoms
-
-   The group has zero atoms, so you cannot request its force
-   be zeroed.
-
-   E: Fix langevin variable returned negative temperature
-
-   Self-explanatory.
-
-   E: Could not find fix_modify temperature ID
-
-   The compute ID for computing temperature does not exist.
-
-   E: Fix_modify temperature ID does not compute temperature
-
-   The compute ID assigned to the fix must compute temperature.
-
-   W: Group for fix_modify temp != fix group
-
-   The fix_modify command is specifying a temperature computation that
-   computes a temperature on a different group of atoms than the fix
-   itself operates on.  This is probably not what you want to do.
+Self-explanatory.
 
 */
diff --git a/src/KOKKOS/kokkos.h b/src/KOKKOS/kokkos.h
index a7e838f8a5..5ccf721e64 100644
--- a/src/KOKKOS/kokkos.h
+++ b/src/KOKKOS/kokkos.h
@@ -40,3 +40,17 @@ class KokkosLMP : protected Pointers {
 }
 
 #endif
+
+/* ERROR/WARNING messages:
+
+E: Invalid Kokkos command-line args
+
+Self-explanatory.  See Section 2.7 of the manual for details.
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+*/
diff --git a/src/KOKKOS/pair_buck_kokkos.h b/src/KOKKOS/pair_buck_kokkos.h
index 948f2be1d6..772c8034e7 100755
--- a/src/KOKKOS/pair_buck_kokkos.h
+++ b/src/KOKKOS/pair_buck_kokkos.h
@@ -118,4 +118,12 @@ class PairBuckKokkos : public PairBuck {
 
 /* ERROR/WARNING messages:
 
+E: Cannot use Kokkos pair style with rRESPA inner/middle
+
+rRESPA inner/middle options are not yet supported by Kokkos.
+
+E: Cannot use chosen neighbor list style with buck/kk
+
+That style is not supported by Kokkos.
+
 */
diff --git a/src/KOKKOS/pair_coul_cut_kokkos.h b/src/KOKKOS/pair_coul_cut_kokkos.h
index b47ced8bfb..03202c4099 100644
--- a/src/KOKKOS/pair_coul_cut_kokkos.h
+++ b/src/KOKKOS/pair_coul_cut_kokkos.h
@@ -134,4 +134,14 @@ class PairCoulCutKokkos : public PairCoulCut {
 
 /* ERROR/WARNING messages:
 
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Cannot use chosen neighbor list style with coul/cut/kk
+
+That style is not supported by Kokkos.
+
 */
diff --git a/src/KOKKOS/pair_coul_dsf_kokkos.h b/src/KOKKOS/pair_coul_dsf_kokkos.h
index c1ba502b94..7fe68aa10b 100755
--- a/src/KOKKOS/pair_coul_dsf_kokkos.h
+++ b/src/KOKKOS/pair_coul_dsf_kokkos.h
@@ -96,4 +96,8 @@ class PairCoulDSFKokkos : public PairCoulDSF {
 
 /* ERROR/WARNING messages:
 
+E: Cannot use chosen neighbor list style with coul/dsf/kk
+
+That style is not supported by Kokkos.
+
 */
diff --git a/src/KOKKOS/pair_coul_wolf_kokkos.h b/src/KOKKOS/pair_coul_wolf_kokkos.h
index 76b61d4243..fccfd4bdce 100755
--- a/src/KOKKOS/pair_coul_wolf_kokkos.h
+++ b/src/KOKKOS/pair_coul_wolf_kokkos.h
@@ -98,4 +98,8 @@ class PairCoulWolfKokkos : public PairCoulWolf {
 
 /* ERROR/WARNING messages:
 
+E: Cannot use chosen neighbor list style with coul/wolf/kk
+
+That style is not supported by Kokkos.
+
 */
diff --git a/src/KOKKOS/pair_eam_kokkos.h b/src/KOKKOS/pair_eam_kokkos.h
index bd0b2da613..0df2cfb3b8 100755
--- a/src/KOKKOS/pair_eam_kokkos.h
+++ b/src/KOKKOS/pair_eam_kokkos.h
@@ -172,4 +172,8 @@ class PairEAMKokkos : public PairEAM {
 
 /* ERROR/WARNING messages:
 
+E: Cannot use chosen neighbor list style with pair eam/kk
+
+That style is not supported by Kokkos.
+
 */
diff --git a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h
index 20b8db4b4c..edbc2e454f 100644
--- a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h
+++ b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h
@@ -128,4 +128,18 @@ class PairLJCutCoulCutKokkos : public PairLJCutCoulCut {
 
 /* ERROR/WARNING messages:
 
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Cannot use Kokkos pair style with rRESPA inner/middle
+
+rRESPA inner/middle options are not yet supported by Kokkos.
+
+E: Cannot use chosen neighbor list style with lj/cut/coul/cut/kk
+
+That style is not supported by Kokkos.
+
 */
diff --git a/src/KOKKOS/pair_lj_cut_kokkos.h b/src/KOKKOS/pair_lj_cut_kokkos.h
index cc41b1ddcc..aa1b2b0300 100644
--- a/src/KOKKOS/pair_lj_cut_kokkos.h
+++ b/src/KOKKOS/pair_lj_cut_kokkos.h
@@ -116,4 +116,18 @@ class PairLJCutKokkos : public PairLJCut {
 
 /* ERROR/WARNING messages:
 
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Cannot use Kokkos pair style with rRESPA inner/middle
+
+rRESPA inner/middle options are not yet supported by Kokkos.
+
+E: Cannot use chosen neighbor list style with lj/cut/kk
+
+That style is not supported by Kokkos.
+
 */
diff --git a/src/KOKKOS/pair_table_kokkos.h b/src/KOKKOS/pair_table_kokkos.h
index ce887bd901..c59a05f866 100644
--- a/src/KOKKOS/pair_table_kokkos.h
+++ b/src/KOKKOS/pair_table_kokkos.h
@@ -293,4 +293,8 @@ When using pair style table with a long-range KSpace solver, the
 cutoffs for all atom type pairs must all be the same, since the
 long-range solver starts at that cutoff.
 
+E: Cannot use chosen neighbor list style with lj/cut/kk
+
+That style is not supported by Kokkos.
+
 */
diff --git a/src/KSPACE/ewald.h b/src/KSPACE/ewald.h
index 1d5ce73e65..2463dd11aa 100644
--- a/src/KSPACE/ewald.h
+++ b/src/KSPACE/ewald.h
@@ -115,17 +115,8 @@ This feature is not yet supported.
 
 E: KSpace style is incompatible with Pair style
 
-Setting a kspace style requires that a pair style with a long-range
-Coulombic or dispersion component be used.
-
-E: Cannot use kspace solver on system with no charge
-
-No atoms in system have a non-zero charge.
-
-W: System is not charge neutral, net charge = %g
-
-The total charge on all atoms on the system is not 0.0, which
-is not valid for the long-range Coulombic solvers.
+Setting a kspace style requires that a pair style with matching
+long-range Coulombic or dispersion components be used.
 
 E: KSpace accuracy must be > 0
 
diff --git a/src/KSPACE/ewald_disp.h b/src/KSPACE/ewald_disp.h
index 7fd1856ab1..3ef75c2ac0 100644
--- a/src/KSPACE/ewald_disp.h
+++ b/src/KSPACE/ewald_disp.h
@@ -120,8 +120,8 @@ Must have periodic x,y dimensions and non-periodic z dimension to use
 
 E: KSpace style is incompatible with Pair style
 
-Setting a kspace style requires that a pair style with a long-range
-Coulombic or dispersion component be used.
+Setting a kspace style requires that a pair style with matching
+long-range Coulombic or dispersion components be used.
 
 E: Unsupported mixing rule in kspace_style ewald/disp
 
diff --git a/src/KSPACE/msm.h b/src/KSPACE/msm.h
index 9845916184..0e417e6431 100644
--- a/src/KSPACE/msm.h
+++ b/src/KSPACE/msm.h
@@ -156,6 +156,10 @@ E: Cannot (yet) use MSM with 2d simulation
 
 This feature is not yet supported.
 
+E: MSM can only currently be used with comm_style brick
+
+This is a current restriction in LAMMPS.
+
 E: Kspace style requires atom attribute q
 
 The atom style defined does not have these attributes.
@@ -175,17 +179,12 @@ Single precision cannot be used with MSM.
 
 E: KSpace style is incompatible with Pair style
 
-Setting a kspace style requires that a pair style with a long-range
-Coulombic or dispersion component be used.
-
-E: Cannot use kspace solver on system with no charge
+Setting a kspace style requires that a pair style with matching
+long-range Coulombic or dispersion components be used.
 
-No atoms in system have a non-zero charge.
+E: Must use 'kspace_modify pressure/scalar no' to obtain per-atom virial with kspace_style MSM
 
-E: System is not charge neutral, net charge = %g
-
-The total charge on all atoms on the system is not 0.0, which
-is not valid for the long-range Coulombic solvers.
+Self-explanatory.
 
 E: KSpace accuracy must be > 0
 
@@ -216,10 +215,9 @@ The global MSM grid is larger than OFFSET in one or more dimensions.
 OFFSET is currently set to 16384.  You likely need to decrease the
 requested accuracy.
 
-E: Must use 'kspace_modify pressure/scalar no' to obtain per-atom virial
-with kspace_style MSM
+E: Non-numeric box dimensions - simulation unstable
 
-The kspace scalar pressure option cannot be used to obtain per-atom virial.
+The box size has apparently blown up.
 
 E: Out of range atoms - cannot compute MSM
 
diff --git a/src/KSPACE/msm_cg.h b/src/KSPACE/msm_cg.h
index 44c5fd3704..47b95dcc8e 100644
--- a/src/KSPACE/msm_cg.h
+++ b/src/KSPACE/msm_cg.h
@@ -60,6 +60,10 @@ E: Must use 'kspace_modify pressure/scalar no' with kspace_style msm/cg
 
 The kspace scalar pressure option is not compatible with kspace_style msm/cg.
 
+E: Non-numeric box dimensions - simulation unstable
+
+The box size has apparently blown up.
+
 E: Out of range atoms - cannot compute MSM
 
 One or more atoms are attempting to map their charge to a MSM grid point 
diff --git a/src/KSPACE/pair_born_coul_msm.h b/src/KSPACE/pair_born_coul_msm.h
index 98e0af0ae6..477d2152e6 100644
--- a/src/KSPACE/pair_born_coul_msm.h
+++ b/src/KSPACE/pair_born_coul_msm.h
@@ -44,30 +44,6 @@ class PairBornCoulMSM : public PairBornCoulLong {
 
 /* ERROR/WARNING messages:
 
-E: Illegal ... command
-
-Self-explanatory.  Check the input script syntax and compare to the
-documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-E: Incorrect args for pair coefficients
-
-Self-explanatory.  Check the input script or data file.
-
-E: All pair coeffs are not set
-
-All pair coefficients must be set in the data file or by the
-pair_coeff command before running a simulation.
-
-E: Pair style born/coul/long requires atom attribute q
-
-An atom style that defines this attribute must be used.
-
-E: Pair style is incompatible with KSpace style
-
-If a pair style with a long-range Coulombic component is selected,
-then a kspace style must also be used.
-
 E: Must use 'kspace_modify pressure/scalar no' to obtain per-atom virial with kspace_style MSM
 
 The kspace scalar pressure option cannot be used to obtain per-atom virial.
diff --git a/src/KSPACE/pair_buck_coul_msm.h b/src/KSPACE/pair_buck_coul_msm.h
index 2644b3aaa2..a6b4e878bf 100644
--- a/src/KSPACE/pair_buck_coul_msm.h
+++ b/src/KSPACE/pair_buck_coul_msm.h
@@ -43,30 +43,6 @@ class PairBuckCoulMSM : public PairBuckCoulLong {
 
 /* ERROR/WARNING messages:
 
-E: Illegal ... command
-
-Self-explanatory.  Check the input script syntax and compare to the
-documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-E: Incorrect args for pair coefficients
-
-Self-explanatory.  Check the input script or data file.
-
-E: All pair coeffs are not set
-
-All pair coefficients must be set in the data file or by the
-pair_coeff command before running a simulation.
-
-E: Pair style buck/coul/long requires atom attribute q
-
-The atom style defined does not have these attributes.
-
-E: Pair style is incompatible with KSpace style
-
-If a pair style with a long-range Coulombic component is selected,
-then a kspace style must also be used.
-
 E: Must use 'kspace_modify pressure/scalar no' to obtain per-atom virial with kspace_style MSM
 
 The kspace scalar pressure option cannot be used to obtain per-atom virial.
diff --git a/src/KSPACE/pair_coul_msm.h b/src/KSPACE/pair_coul_msm.h
index 4296211107..e4b4bc4750 100644
--- a/src/KSPACE/pair_coul_msm.h
+++ b/src/KSPACE/pair_coul_msm.h
@@ -40,30 +40,6 @@ class PairCoulMSM : public PairCoulLong {
 
 /* ERROR/WARNING messages:
 
-E: Illegal ... command
-
-Self-explanatory.  Check the input script syntax and compare to the
-documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-E: Incorrect args for pair coefficients
-
-Self-explanatory.  Check the input script or data file.
-
-E: Pair style lj/cut/coul/msm requires atom attribute q
-
-The atom style defined does not have this attribute.
-
-E: Pair cutoff < Respa interior cutoff
-
-One or more pairwise cutoffs are too short to use with the specified
-rRESPA cutoffs.
-
-E: Pair style is incompatible with KSpace style
-
-If a pair style with a long-range Coulombic component is selected,
-then a kspace style must also be used.
-
 E: Must use 'kspace_modify pressure/scalar no' to obtain per-atom virial with kspace_style MSM
 
 The kspace scalar pressure option cannot be used to obtain per-atom virial.
diff --git a/src/KSPACE/pair_lj_charmm_coul_msm.h b/src/KSPACE/pair_lj_charmm_coul_msm.h
index 7f725a1f23..cda0fe2695 100644
--- a/src/KSPACE/pair_lj_charmm_coul_msm.h
+++ b/src/KSPACE/pair_lj_charmm_coul_msm.h
@@ -44,26 +44,7 @@ class PairLJCharmmCoulMSM : public PairLJCharmmCoulLong {
 
 /* ERROR/WARNING messages:
 
-E: Illegal ... command
-
-Self-explanatory.  Check the input script syntax and compare to the
-documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-E: Incorrect args for pair coefficients
-
-Self-explanatory.  Check the input script or data file.
-
-E: Pair style lj/charmm/coul/long requires atom attribute q
-
-The atom style defined does not have these attributes.
-
-E: Pair inner cutoff >= Pair outer cutoff
-
-The specified cutoffs for the pair style are inconsistent.
-
-E: Must use 'kspace_modify pressure/scalar no' to obtain per-atom virial
-with kspace_style MSM
+E: Must use 'kspace_modify pressure/scalar no' to obtain per-atom virial with kspace_style MSM
 
 The kspace scalar pressure option cannot be used to obtain per-atom virial.
 
@@ -71,19 +52,4 @@ E: Must use 'kspace_modify pressure/scalar no' for rRESPA with kspace_style MSM
 
 The kspace scalar pressure option cannot (yet) be used with rRESPA.
 
-E: Pair cutoff < Respa interior cutoff
-
-One or more pairwise cutoffs are too short to use with the specified
-rRESPA cutoffs.
-
-E: Pair inner cutoff < Respa interior cutoff
-
-One or more pairwise cutoffs are too short to use with the specified
-rRESPA cutoffs.
-
-E: Pair style is incompatible with KSpace style
-
-If a pair style with a long-range Coulombic component is selected,
-then a kspace style must also be used.
-
 */
diff --git a/src/KSPACE/pair_lj_cut_coul_msm.h b/src/KSPACE/pair_lj_cut_coul_msm.h
index d110bec316..75742d083d 100644
--- a/src/KSPACE/pair_lj_cut_coul_msm.h
+++ b/src/KSPACE/pair_lj_cut_coul_msm.h
@@ -44,25 +44,6 @@ class PairLJCutCoulMSM : public PairLJCutCoulLong {
 
 /* ERROR/WARNING messages:
 
-E: Illegal ... command
-
-Self-explanatory.  Check the input script syntax and compare to the
-documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-E: Incorrect args for pair coefficients
-
-Self-explanatory.  Check the input script or data file.
-
-E: Pair style lj/cut/coul/msm requires atom attribute q
-
-The atom style defined does not have this attribute.
-
-E: Pair style is incompatible with KSpace style
-
-If a pair style with a long-range Coulombic component is selected,
-then a kspace style must also be used.
-
 E: Must use 'kspace_modify pressure/scalar no' to obtain per-atom virial with kspace_style MSM
 
 The kspace scalar pressure option cannot be used to obtain per-atom virial.
@@ -71,9 +52,4 @@ E: Must use 'kspace_modify pressure/scalar no' for rRESPA with kspace_style MSM
 
 The kspace scalar pressure option cannot (yet) be used with rRESPA.
 
-E: Pair cutoff < Respa interior cutoff
-
-One or more pairwise cutoffs are too short to use with the specified
-rRESPA cutoffs.
-
 */
diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp
index 1924ad4db9..250d9b875d 100644
--- a/src/KSPACE/pppm.cpp
+++ b/src/KSPACE/pppm.cpp
@@ -230,7 +230,7 @@ void PPPM::init()
     int *p_typeA = (int *) force->pair->extract("typeA",itmp);
     int *p_typeB = (int *) force->pair->extract("typeB",itmp);
     if (!p_qdist || !p_typeO || !p_typeH || !p_typeA || !p_typeB)
-      error->all(FLERR,"Pair style is incompatible with KSpace style");
+      error->all(FLERR,"Pair style is incompatible with TIP4P KSpace style");
     qdist = *p_qdist;
     typeO = *p_typeO;
     typeH = *p_typeH;
diff --git a/src/KSPACE/pppm.h b/src/KSPACE/pppm.h
index 8100ac501f..508d47a33f 100644
--- a/src/KSPACE/pppm.h
+++ b/src/KSPACE/pppm.h
@@ -222,6 +222,10 @@ E: Cannot use PPPM with 2d simulation
 The kspace style pppm cannot be used in 2d simulations.  You can use
 2d PPPM in a 3d simulation; see the kspace_modify command.
 
+E: PPPM can only currently be used with comm_style brick
+
+This is a current restriction in LAMMPS.
+
 E: Kspace style requires atom attribute q
 
 The atom style defined does not have these attributes.
@@ -243,8 +247,12 @@ This is a limitation of the PPPM implementation in LAMMPS.
 
 E: KSpace style is incompatible with Pair style
 
-Setting a kspace style requires that a pair style with a long-range
-Coulombic or dispersion component be used.
+Setting a kspace style requires that a pair style with matching
+long-range Coulombic or dispersion components be used.
+
+E: Pair style is incompatible with TIP4P KSpace style
+
+The pair style does not have the requires TIP4P settings.
 
 E: Bond and angle potentials must be defined for TIP4P
 
@@ -263,15 +271,6 @@ E: Cannot (yet) use PPPM with triclinic box and TIP4P
 
 This feature is not yet supported.
 
-E: Cannot use kspace solver on system with no charge
-
-No atoms in system have a non-zero charge.
-
-W: System is not charge neutral, net charge = %g
-
-The total charge on all atoms on the system is not 0.0, which
-is not valid for the long-range Coulombic solvers.
-
 W: Reducing PPPM order b/c stencil extends beyond nearest neighbor processor
 
 This may lead to a larger grid than desired.  See the kspace_modify overlap
@@ -308,6 +307,10 @@ The Newton-Raphson solver failed to converge to a good value for
 g_ewald.  This error should not occur for typical problems.  Please
 send an email to the developers.
 
+E: Non-numeric box dimensions - simulation unstable
+
+The box size has apparently blown up.
+
 E: Out of range atoms - cannot compute PPPM
 
 One or more atoms are attempting to map their charge to a PPPM grid
diff --git a/src/KSPACE/pppm_cg.h b/src/KSPACE/pppm_cg.h
index 3fee5fb1e0..09824f9a41 100644
--- a/src/KSPACE/pppm_cg.h
+++ b/src/KSPACE/pppm_cg.h
@@ -58,6 +58,10 @@ Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
 
+E: Non-numeric box dimensions - simulation unstable
+
+The box size has apparently blown up.
+
 E: Out of range atoms - cannot compute PPPM
 
 One or more atoms are attempting to map their charge to a PPPM grid
diff --git a/src/KSPACE/pppm_disp.h b/src/KSPACE/pppm_disp.h
index 4b94060ca8..90da7eb392 100755
--- a/src/KSPACE/pppm_disp.h
+++ b/src/KSPACE/pppm_disp.h
@@ -385,6 +385,10 @@ E: Cannot use PPPMDisp with 2d simulation
 The kspace style pppm/disp cannot be used in 2d simulations.  You can
 use 2d pppm/disp in a 3d simulation; see the kspace_modify command.
 
+E: PPPMDisp can only currently be used with comm_style brick
+
+This is a current restriction in LAMMPS.
+
 E: Cannot use nonperiodic boundaries with PPPMDisp
 
 For kspace style pppm/disp, all 3 dimensions must have periodic
@@ -402,8 +406,8 @@ This is a limitation of the PPPM implementation in LAMMPS.
 
 E: KSpace style is incompatible with Pair style
 
-Setting a kspace style requires that a pair style with a long-range
-Coulombic or dispersion component be used.
+Setting a kspace style requires that a pair style with matching
+long-range Coulombic or dispersion components be used.
 
 E: Unsupported order in kspace_style pppm/disp, pair_style %s
 
@@ -413,20 +417,9 @@ W: Charges are set, but coulombic solver is not used
 
 Self-explanatory.
 
-E: Kspace style with selected options requires atom attribute q
-
-The atom style defined does not have these attributes.
-Change the atom style or switch of the coulomb solver.
-
-E: Cannot use kspace solver with selected options on system with no charge
-
-No atoms in system have a non-zero charge. Change charges or change 
-options of the kspace solver/pair style.
-
-W: System is not charge neutral, net charge = %g
+E: PPPMDisp used but no parameters set, for further information please see the pppm/disp documentation
 
-The total charge on all atoms on the system is not 0.0, which
-is not valid for the long-range Coulombic solvers.
+An efficient and accurate usage of the pppm/disp requires settings via the kspace_modify command. Please see the pppm/disp documentation for further instructions.
 
 E: Bond and angle potentials must be defined for TIP4P
 
@@ -481,7 +474,7 @@ E: Matrix factorization to split dispersion coefficients failed
 
 This should not normally happen.  Contact the developers.
 
-W: Error in splitting of dispersion coeffs is estimated %g%
+W: Estimated error in splitting of dispersion coeffs is %g
 
 Error is greater than 0.0001 percent.
 
@@ -493,10 +486,6 @@ E: Epsilon or sigma reference not set by pair style in PPPMDisp
 
 Self-explanatory.
 
-E: PPPMDisp used but no parameters set, for further information please see the pppm/disp documentation
-
-An efficient and accurate usage of the pppm/disp requires settings via the kspace_modify command. Please see the pppm/disp documentation for further instructions.
-
 E: KSpace accuracy too large to estimate G vector
 
 Reduce the accuracy request or specify gwald explicitly
@@ -532,6 +521,10 @@ The code is unable to compute a grid size consistent with the desired
 accuracy.  This error should not occur for typical problems.  Please
 send an email to the developers.
 
+E: Non-numeric box dimensions - simulation unstable
+
+The box size has apparently blown up.
+
 E: Out of range atoms - cannot compute PPPMDisp
 
 One or more atoms are attempting to map their charge to a PPPM grid
diff --git a/src/KSPACE/pppm_disp_tip4p.h b/src/KSPACE/pppm_disp_tip4p.h
index 52e9dde9d8..9a5e56660d 100755
--- a/src/KSPACE/pppm_disp_tip4p.h
+++ b/src/KSPACE/pppm_disp_tip4p.h
@@ -54,6 +54,10 @@ E: Kspace style pppm/disp/tip4p requires newton on
 
 Self-explanatory.
 
+E: Non-numeric box dimensions - simulation unstable
+
+The box size has apparently blown up.
+
 E: Out of range atoms - cannot compute PPPM
 
 One or more atoms are attempting to map their charge to a PPPM grid
diff --git a/src/KSPACE/pppm_stagger.h b/src/KSPACE/pppm_stagger.h
index b51f83819b..ca981072d7 100755
--- a/src/KSPACE/pppm_stagger.h
+++ b/src/KSPACE/pppm_stagger.h
@@ -92,6 +92,10 @@ E: Cannot (yet) use kspace_style pppm/stagger with triclinic systems
 
 This feature is not yet supported.
 
+E: Non-numeric box dimensions - simulation unstable
+
+The box size has apparently blown up.
+
 E: Out of range atoms - cannot compute PPPM
 
 One or more atoms are attempting to map their charge to a PPPM grid
diff --git a/src/KSPACE/pppm_tip4p.h b/src/KSPACE/pppm_tip4p.h
index 3284b807aa..88a5707f2d 100644
--- a/src/KSPACE/pppm_tip4p.h
+++ b/src/KSPACE/pppm_tip4p.h
@@ -52,6 +52,10 @@ E: Kspace style pppm/tip4p requires newton on
 
 Self-explanatory.
 
+E: Non-numeric box dimensions - simulation unstable
+
+The box size has apparently blown up.
+
 E: Out of range atoms - cannot compute PPPM
 
 One or more atoms are attempting to map their charge to a PPPM grid
diff --git a/src/MANYBODY/pair_comb3.cpp b/src/MANYBODY/pair_comb3.cpp
index 8244df3bcc..eda87cdc0c 100644
--- a/src/MANYBODY/pair_comb3.cpp
+++ b/src/MANYBODY/pair_comb3.cpp
@@ -205,7 +205,7 @@ void PairComb3::coeff(int narg, char **arg)
   for (i = 3; i < narg; i++) {
     if ((strcmp(arg[i],"C") == 0) && (cflag == 0)) {
       if( comm->me == 0) fprintf(screen,
-      "	PairComb3: Found C: reading additional library file \n");
+      "	PairComb3: Found C: reading additional library file\n");
     read_lib();
     cflag = 1;
     }
@@ -316,11 +316,11 @@ void PairComb3::read_lib()
 
   // open libraray file on proc 0
 
-  if(comm->me == 0) {
+  if (comm->me == 0) {
     FILE *fp = force->open_potential("lib.comb3");
     if (fp == NULL) {
       char str[128];
-      sprintf(str,"Cannot open COMB3 C library file \n");
+      sprintf(str,"Cannot open COMB3 lib.comb3 file");
       error->one(FLERR,str);
     }
 
@@ -2572,9 +2572,9 @@ void PairComb3::tables()
                
         rvdw[1][inty] = params[iparam_ij].vsig * 0.950;
 
-        // radius check: outter radius vs. sigma
+        // radius check: outer radius vs. sigma
         if( rvdw[0][inty] > rvdw[1][inty] )
-          error->all(FLERR,"Error in vdw spline: inner radius > outter radius");
+          error->all(FLERR,"Error in vdw spline: inner radius > outer radius");
 
         rrc[0] = rvdw[1][inty];
 
diff --git a/src/MANYBODY/pair_comb3.h b/src/MANYBODY/pair_comb3.h
index e6b14ad6c0..e525fa416a 100644
--- a/src/MANYBODY/pair_comb3.h
+++ b/src/MANYBODY/pair_comb3.h
@@ -280,16 +280,16 @@ E: Incorrect args for pair coefficients
 
 Self-explanatory.  Check the input script or data file.
 
-E: Pair style COMB requires atom IDs
+E: Pair style COMB3 requires atom IDs
 
-This is a requirement to use the AIREBO potential.
+This is a requirement to use the COMB3 potential.
 
-E: Pair style COMB requires newton pair on
+E: Pair style COMB3 requires newton pair on
 
-See the newton command.  This is a restriction to use the COMB
+See the newton command.  This is a restriction to use the COMB3
 potential.
 
-E: Pair style COMB requires atom attribute q
+E: Pair style COMB3 requires atom attribute q
 
 Self-explanatory.
 
@@ -298,36 +298,42 @@ E: All pair coeffs are not set
 All pair coefficients must be set in the data file or by the
 pair_coeff command before running a simulation.
 
-E: Cannot open COMB potential file %s
+E: Cannot open COMB3 lib.comb3 file
 
-The specified COMB potential file cannot be opened.  Check that the
+The COMB3 library file cannot be opened.  Check that the path and name
+are correct.
+
+E: Cannot open COMB3 potential file %s
+
+The specified COMB3 potential file cannot be opened.  Check that the
 path and name are correct.
 
-E: Incorrect format in COMB potential file
+E: Incorrect format in COMB3 potential file
 
 Incorrect number of words per line in the potential file.
 
-E: Illegal COMB parameter
+E: Illegal COMB3 parameter
 
 One or more of the coefficients defined in the potential file is
 invalid.
 
 E: Potential file has duplicate entry
 
-The potential file for a SW or Tersoff potential has more than
-one entry for the same 3 ordered elements.
+The potential file has more than one entry for the same element.
 
 E: Potential file is missing an entry
 
-The potential file for a SW or Tersoff potential does not have a
-needed entry.
+The potential file does not have a needed entry.
 
-W: Pair COMB charge %.10f with force %.10f hit min barrier
+E: Neighbor list overflow, boost neigh_modify one
 
-Something is possibly wrong with your model.
+There are too many neighbors of a single atom.  Use the neigh_modify
+command to increase the max number of neighbors allowed for one atom.
+You may also want to boost the page size.
 
-W: Pair COMB charge %.10f with force %.10f hit max barrier
+E: Error in vdw spline: inner radius > outer radius
 
-Something is possibly wrong with your model.
+A pre-tabulated spline is invalid.  Likely a problem with the
+potential parameters.
 
 */
diff --git a/src/MISC/fix_deposit.h b/src/MISC/fix_deposit.h
index c805557464..81c555a660 100644
--- a/src/MISC/fix_deposit.h
+++ b/src/MISC/fix_deposit.h
@@ -171,9 +171,4 @@ E: Molecule template ID for fix deposit does not exist
 
 Self-explanatory.
 
-W: Molecule template for fix deposit has multiple molecules
-
-The fix deposit command will only create molecules of a single type,
-i.e. the first molecule in the template.
-
 */
diff --git a/src/MISC/fix_oneway.cpp b/src/MISC/fix_oneway.cpp
index 3945dbb29d..2ed15f81ed 100644
--- a/src/MISC/fix_oneway.cpp
+++ b/src/MISC/fix_oneway.cpp
@@ -22,6 +22,7 @@
 #include "error.h"
 #include "force.h"
 #include "region.h"
+#include "error.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -39,7 +40,7 @@ FixOneWay::FixOneWay(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
   if (narg < 6) error->all(FLERR,"Illegal fix oneway command");
 
   nevery = force->inumeric(FLERR,arg[3]);
-  if (nevery < 1) error->all(FLERR,"Illegal nevery value for fix oneway");
+  if (nevery < 1) error->all(FLERR,"Illegal fix oneway command");
 
   int len = strlen(arg[4]);
   regionstr = new char[len];
@@ -81,7 +82,7 @@ void FixOneWay::init()
 {
   regionidx = domain->find_region(regionstr);
   if (regionidx < 0)
-    error->warning(FLERR,"Region for fix oneway does not exist");
+    error->all(FLERR,"Region for fix oneway does not exist");
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/MISC/fix_oneway.h b/src/MISC/fix_oneway.h
index 4d760c73ec..75dcabda64 100644
--- a/src/MISC/fix_oneway.h
+++ b/src/MISC/fix_oneway.h
@@ -51,4 +51,8 @@ Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
 
+E: Region for fix oneway does not exist
+
+Self-explanatory.
+
 */
diff --git a/src/MPIIO/dump_atom_mpiio.h b/src/MPIIO/dump_atom_mpiio.h
index 0c9b55998e..0456d40e31 100644
--- a/src/MPIIO/dump_atom_mpiio.h
+++ b/src/MPIIO/dump_atom_mpiio.h
@@ -76,7 +76,7 @@ class DumpAtomMPIIO : public DumpAtom {
 
 /* ERROR/WARNING messages:
 
-E: Cannot open dump file
+E: Cannot open dump file %s
 
 The output file for the dump command cannot be opened.  Check that the
 path and name are correct.
diff --git a/src/MPIIO/dump_cfg_mpiio.h b/src/MPIIO/dump_cfg_mpiio.h
index 3e62afa327..aff3a1ffc0 100644
--- a/src/MPIIO/dump_cfg_mpiio.h
+++ b/src/MPIIO/dump_cfg_mpiio.h
@@ -60,18 +60,15 @@ class DumpCFGMPIIO : public DumpCFG {
 
 /* ERROR/WARNING messages:
 
-E: Dump cfg arguments must start with 'mass type xs ys zs' or 'mass type xsu ysu zsu'
+E: Cannot open dump file %s
 
-This is a requirement of the CFG output format.  See the dump cfg doc
-page for more details.
+The output file for the dump command cannot be opened.  Check that the
+path and name are correct.
 
-E: Dump cfg arguments can not mix xs|ys|zs with xsu|ysu|zsu
+E: Too much per-proc info for dump
 
-Self-explanatory.
-
-E: Invalid keyword in dump cfg command
-
-Self-explanatory.
+The size of the buffered string must fit in a 32-bit integer for a
+dump.
 
 E: Dump cfg requires one snapshot per file
 
diff --git a/src/MPIIO/dump_custom_mpiio.h b/src/MPIIO/dump_custom_mpiio.h
index 811282af18..f2d64bd2dd 100644
--- a/src/MPIIO/dump_custom_mpiio.h
+++ b/src/MPIIO/dump_custom_mpiio.h
@@ -69,7 +69,7 @@ class DumpCustomMPIIO : public DumpCustom {
 
 /* ERROR/WARNING messages:
 
-E: Cannot open dump file
+E: Cannot open dump file %s
 
 The output file for the dump command cannot be opened.  Check that the
 path and name are correct.
diff --git a/src/MPIIO/dump_xyz_mpiio.h b/src/MPIIO/dump_xyz_mpiio.h
index 3e600845b4..bb1908d625 100644
--- a/src/MPIIO/dump_xyz_mpiio.h
+++ b/src/MPIIO/dump_xyz_mpiio.h
@@ -63,7 +63,7 @@ class DumpXYZMPIIO : public DumpXYZ {
 
 /* ERROR/WARNING messages:
 
-E: Cannot open dump file
+E: Cannot open dump file %s
 
 The output file for the dump command cannot be opened.  Check that the
 path and name are correct.
diff --git a/src/PERI/compute_dilatation_atom.h b/src/PERI/compute_dilatation_atom.h
index b24ecfcc46..9aac567760 100644
--- a/src/PERI/compute_dilatation_atom.h
+++ b/src/PERI/compute_dilatation_atom.h
@@ -46,3 +46,25 @@ class ComputeDilatationAtom : public Compute {
 
 #endif
 #endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+W: More than one compute dilatation/atom
+
+Self-explanatory.
+
+E: Compute dilatation/atom cannot be used with this pair style
+
+Self-explanatory.
+
+E: Compute dilatation/atom requires Peridynamic pair style
+
+Self-explanatory.
+
+*/
diff --git a/src/PERI/compute_plasticity_atom.h b/src/PERI/compute_plasticity_atom.h
index 50724e1671..ccd6ef1e63 100644
--- a/src/PERI/compute_plasticity_atom.h
+++ b/src/PERI/compute_plasticity_atom.h
@@ -42,3 +42,25 @@ class ComputePlasticityAtom : public Compute {
 
 #endif
 #endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Compute plasticity/atom cannot be used with this pair style
+
+Self-explanatory.
+
+W: More than one compute plasticity/atom
+
+Self-explanatory.
+
+E: Compute plasticity/atom requires Peridynamic pair style
+
+Self-explanatory.
+
+*/
diff --git a/src/PERI/pair_peri_eps.h b/src/PERI/pair_peri_eps.h
index 37eb0838c8..c5d2cd2976 100644
--- a/src/PERI/pair_peri_eps.h
+++ b/src/PERI/pair_peri_eps.h
@@ -104,7 +104,7 @@ E: Fix peri neigh does not exist
 
 Somehow a fix that the pair style defines has been deleted.
 
-E: Divide by 0 in influence function of pair peri/lps
+E: Divide by 0 in influence function
 
 This should not normally occur.  It is likely a problem with your
 model.
diff --git a/src/PYTHON/python.cpp b/src/PYTHON/python.cpp
index ba9373a1de..4a2abb56a9 100644
--- a/src/PYTHON/python.cpp
+++ b/src/PYTHON/python.cpp
@@ -154,13 +154,12 @@ void Python::command(int narg, char **arg)
     //PySys_SetArgv(1,&arg);
 
     //PyObject *pName = PyString_FromString("__main__");
-    //if (!pName) error->all(FLERR,"Bad pName");
+    //if (!pName) error->Xall(FLERR,"Bad pName");
     //PyObject *pModule = PyImport_Import(pName);
     //Py_DECREF(pName);
 
     PyObject *pModule = PyImport_AddModule("__main__");
     if (!pModule) error->all(FLERR,"Could not initialize embedded Python");
-    //if (!pModule) error->one(FLERR,"Could not initialize embedded Python");
     pyMain = (void *) pModule;
   }
 
diff --git a/src/PYTHON/python.h b/src/PYTHON/python.h
index 2d30cb8880..c2b5bb5bf2 100644
--- a/src/PYTHON/python.h
+++ b/src/PYTHON/python.h
@@ -57,3 +57,71 @@ class Python : protected Pointers {
 }
 
 #endif
+
+/* ERROR/WARNING messages:
+
+E: Invalid python command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Python invoke of undefined function
+
+Cannot invoke a function that has not been previously defined.
+
+E: Python variable does not match Python function
+
+Trying to invoke a function that returns a value, but no
+matching python-style variable has been specified.
+
+E: Cannot embed Python when also extending Python with LAMMPS
+
+When running LAMMPS via Python through the LAMMPS library interface
+you cannot also user the input script python command.
+
+E: Could not initialize embedded Python
+
+The main module in Python was not accessible.
+
+E: Could not open Python file
+
+The specified file of Python code cannot be opened.  Check that the
+path and name are correct.
+
+E: Could not process Python file
+
+The Python code in the specified file was not run sucessfully by
+Python, probably due to errors in the Python code.
+
+E: Could not process Python string
+
+The Python code in the here string was not run sucessfully by Python,
+probably due to errors in the Python code.
+
+E: Could not find Python function
+
+The provided Python code was run successfully, but it not
+define a callable function with the required name.
+
+E: Python function is not callable
+
+The provided Python code was run successfully, but it not
+define a callable function with the required name.
+
+E: Could not create Python function arguments
+
+This is an internal Python error, possibly because the number
+of inputs to the function is too large.
+
+E: Could not evaluate Python function input variable
+
+Self-explanatory.
+
+E: Python function evaluation failed
+
+The Python function did not run succesfully and/or did not return a
+value (if it is supposed to return a value).  This is probably due to
+some error condition in the function.
+
+*/
diff --git a/src/QEQ/fix_qeq.h b/src/QEQ/fix_qeq.h
index 425c1ffedc..337008f9f3 100644
--- a/src/QEQ/fix_qeq.h
+++ b/src/QEQ/fix_qeq.h
@@ -127,3 +127,30 @@ class FixQEq : public Fix {
 }
 
 #endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: QEQ with 'newton pair off' not supported
+
+See the newton command.  This is a restriction to use the QEQ fixes.
+
+W: Fix qeq CG convergence failed (%g) after %d iterations at %ld step
+
+Self-explanatory.
+
+E: Cannot open fix qeq parameter file %s
+
+The specified file cannot be opened.  Check that the path and name are
+correct.
+
+E: Invalid fix qeq parameter file
+
+Element index > number of atom types.
+
+*/
diff --git a/src/QEQ/fix_qeq_dynamic.h b/src/QEQ/fix_qeq_dynamic.h
index c36df1b6b3..dc885a6b1f 100644
--- a/src/QEQ/fix_qeq_dynamic.h
+++ b/src/QEQ/fix_qeq_dynamic.h
@@ -44,3 +44,29 @@ class FixQEqDynamic : public FixQEq {
 
 #endif
 #endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Fix qeq/dynamic requires atom attribute q
+
+Self-explanatory.
+
+E: Fix qeq/dynamic group has no atoms
+
+Self-explanatory.
+
+W: Fix qeq/dynamic tolerance may be too small for damped dynamics
+
+Self-explanatory.
+
+W: Charges did not converge at step %ld: %lg
+
+Self-explanatory.
+
+*/
diff --git a/src/QEQ/fix_qeq_point.h b/src/QEQ/fix_qeq_point.h
index e76b3dc32e..db70444311 100644
--- a/src/QEQ/fix_qeq_point.h
+++ b/src/QEQ/fix_qeq_point.h
@@ -39,3 +39,23 @@ class FixQEqPoint : public FixQEq {
 }
 #endif
 #endif
+
+/* ERROR/WARNING messages:
+
+E: Fix qeq/point requires atom attribute q
+
+Self-explanatory.
+
+E: Fix qeq/point group has no atoms
+
+Self-explanatory.
+
+W: H matrix size has been exceeded: m_fill=%d H.m=%d\n
+
+This is the size of the matrix.
+
+E: Fix qeq/point has insufficient QEq matrix size
+
+UNDOCUMENTED
+
+*/
diff --git a/src/QEQ/fix_qeq_shielded.cpp b/src/QEQ/fix_qeq_shielded.cpp
index c0648e1081..7c7ca6d155 100644
--- a/src/QEQ/fix_qeq_shielded.cpp
+++ b/src/QEQ/fix_qeq_shielded.cpp
@@ -58,7 +58,7 @@ void FixQEqShielded::init()
   neighbor->requests[irequest]->full = 1;
 
   int ntypes = atom->ntypes;
-  memory->create(shld,ntypes+1,ntypes+1,"qeq:shileding");
+  memory->create(shld,ntypes+1,ntypes+1,"qeq:shielding");
 
   init_shielding();
 
@@ -234,5 +234,4 @@ double FixQEqShielded::calculate_H( double r, double gamma )
   denom = pow(denom,0.3333333333333);
 
   return Taper * EV_TO_KCAL_PER_MOL / denom;
-
 }
diff --git a/src/QEQ/fix_qeq_shielded.h b/src/QEQ/fix_qeq_shielded.h
index 8fbd8af6c0..73ff7b05fd 100644
--- a/src/QEQ/fix_qeq_shielded.h
+++ b/src/QEQ/fix_qeq_shielded.h
@@ -41,3 +41,39 @@ class FixQEqShielded : public FixQEq {
 }
 #endif
 #endif
+
+/* ERROR/WARNING messages:
+
+E: Fix qeq/shielded requires atom attribute q
+
+Self-explanatory.
+
+E: Fix qeq/shielded group has no atoms
+
+Self-explanatory.
+
+E: Invalid param file for fix qeq/shielded
+
+Invalid value of gamma.
+
+W: Fix qeq has non-zero lower Taper radius cutoff
+
+Absolute value must be <= 0.01.
+
+E: Fix qeq has negative upper Taper radius cutoff
+
+Self-explanatory.
+
+W: Fix qeq has very low Taper radius cutoff
+
+Value should typically be >= 5.0.
+
+W: H matrix size has been exceeded: m_fill=%d H.m=%d\n
+
+This is the size of the matrix.
+
+E: Fix qeq/shielded has insufficient QEq matrix size
+
+UNDOCUMENTED
+
+*/
diff --git a/src/QEQ/fix_qeq_slater.h b/src/QEQ/fix_qeq_slater.h
index 5bb31cfde4..71754b94e9 100644
--- a/src/QEQ/fix_qeq_slater.h
+++ b/src/QEQ/fix_qeq_slater.h
@@ -44,3 +44,41 @@ class FixQEqSlater : public FixQEq {
 }
 #endif
 #endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Fix qeq/slater requires atom attribute q
+
+Self-explanatory.
+
+E: Fix qeq/slater group has no atoms
+
+Self-explanatory.
+
+E: Invalid param file for fix qeq/slater
+
+Zeta value is 0.0.
+
+E: No pair coul/streitz for fix qeq/slater
+
+These commands must be used together.
+
+E: Fix qeq/slater could not extract params from pair coul/streitz
+
+This should not happen unless pair coul/streitz has been altered.
+
+W: H matrix size has been exceeded: m_fill=%d H.m=%d\n
+
+This is the size of the matrix.
+
+E: Fix qeq/slater has insufficient QEq matrix size
+
+UNDOCUMENTED
+
+*/
diff --git a/src/REAX/pair_reax.h b/src/REAX/pair_reax.h
index 8e6eedcbc7..55ed4512bc 100644
--- a/src/REAX/pair_reax.h
+++ b/src/REAX/pair_reax.h
@@ -129,6 +129,10 @@ E: Pair style reax requires newton pair on
 
 This is a requirement to use the ReaxFF potential.
 
+E: Pair style reax requires atom attribute q
+
+The atom style defined does not have this attribute.
+
 W: Not using real units with pair reax
 
 This is most likely an error, unless you have created your own ReaxFF
diff --git a/src/REPLICA/verlet_split.h b/src/REPLICA/verlet_split.h
index 1792247a06..2d25131df3 100644
--- a/src/REPLICA/verlet_split.h
+++ b/src/REPLICA/verlet_split.h
@@ -66,6 +66,10 @@ E: Verlet/split requires Rspace partition size be multiple of Kspace partition s
 This is so there is an equal number of Rspace processors for every
 Kspace processor.
 
+E: Verlet/split can only currently be used with comm_style brick
+
+This is a current restriction in LAMMPS.
+
 E: Verlet/split requires Rspace partition layout be multiple of Kspace partition layout in each dim
 
 This is controlled by the processors command.
diff --git a/src/RIGID/fix_rattle.cpp b/src/RIGID/fix_rattle.cpp
index 02fb9c2642..777876b602 100644
--- a/src/RIGID/fix_rattle.cpp
+++ b/src/RIGID/fix_rattle.cpp
@@ -703,7 +703,7 @@ void FixRattle::end_of_step()
     comm->forward_comm_fix(this);
   }
   if (!check_constraints(v, RATTLE_TEST_POS, RATTLE_TEST_VEL)) {
-    error->one(FLERR, "RATTLE failed!");
+    error->one(FLERR, "RATTLE failed");
   }
 }
 
@@ -743,12 +743,12 @@ bool FixRattle::check2(double **v, int m, bool checkr, bool checkv)
 
   stat = !(checkr && (fabs(sqrt(MathExtra::dot3(r01,r01)) - bond1) > tol));
   if (!stat)   
-     error->one(FLERR,"Coordinate constraints are not satisfied "
+     error->one(FLERR,"RATTLE coordinate constraints are not satisfied "
                 "up to desired tolerance");
 
   stat = !(checkv && (fabs(MathExtra::dot3(r01,v01)) > tol));
   if (!stat)   
-     error->one(FLERR,"Velocity constraints are not satisfied "
+     error->one(FLERR,"RATTLE velocity constraints are not satisfied "
                 "up to desired tolerance");
   return stat;
 }
@@ -780,13 +780,13 @@ bool FixRattle::check3(double **v, int m, bool checkr, bool checkv)
   stat = !(checkr && (fabs(sqrt(MathExtra::dot3(r01,r01)) - bond1) > tol ||
                       fabs(sqrt(MathExtra::dot3(r02,r02))-bond2) > tol));
   if (!stat)   
-     error->one(FLERR,"Coordinate constraints are not satisfied "
+     error->one(FLERR,"RATTLE coordinate constraints are not satisfied "
                 "up to desired tolerance");
 
   stat = !(checkv && (fabs(MathExtra::dot3(r01,v01)) > tol || 
                       fabs(MathExtra::dot3(r02,v02)) > tol));
   if (!stat)   
-     error->one(FLERR,"Velocity constraints are not satisfied "
+     error->one(FLERR,"RATTLE velocity constraints are not satisfied "
                 "up to desired tolerance!");
   return stat;
 }
@@ -823,14 +823,14 @@ bool FixRattle::check4(double **v, int m, bool checkr, bool checkv)
                       fabs(sqrt(MathExtra::dot3(r02,r02))-bond2) > tol || 
                       fabs(sqrt(MathExtra::dot3(r03,r03))-bond3) > tol));
   if (!stat)   
-     error->one(FLERR,"Coordinate constraints are not satisfied "
-                "up to desired tolerance!");
+     error->one(FLERR,"RATTLE coordinate constraints are not satisfied "
+                "up to desired tolerance");
 
   stat = !(checkv && (fabs(MathExtra::dot3(r01,v01)) > tol || 
                       fabs(MathExtra::dot3(r02,v02)) > tol || 
                       fabs(MathExtra::dot3(r03,v03)) > tol));
   if (!stat)   
-     error->one(FLERR,"Velocity constraints are not satisfied "
+     error->one(FLERR,"RATTLE velocity constraints are not satisfied "
                 "up to desired tolerance!");
   return stat;
 }
@@ -866,14 +866,14 @@ bool FixRattle::check3angle(double **v, int m, bool checkr, bool checkv)
                       fabs(sqrt(MathExtra::dot3(r02,r02))-bond2) > tol || 
                       fabs(sqrt(MathExtra::dot3(r12,r12))-bond12) > tol));
   if (!stat)   
-     error->one(FLERR,"Coordinate constraints are not satisfied "
-                "up to desired tolerance!");
+     error->one(FLERR,"RATTLE coordinate constraints are not satisfied "
+                "up to desired tolerance");
 
   stat = !(checkv && (fabs(MathExtra::dot3(r01,v01)) > tol || 
                       fabs(MathExtra::dot3(r02,v02)) > tol || 
                       fabs(MathExtra::dot3(r12,v12)) > tol));
   if (!stat)   
-     error->one(FLERR,"Velocity constraints are not satisfied "
-                "up to desired tolerance!");
+     error->one(FLERR,"RATTLE velocity constraints are not satisfied "
+                "up to desired tolerance");
   return stat;
 }
diff --git a/src/RIGID/fix_rattle.h b/src/RIGID/fix_rattle.h
index 84d04caeec..a77fac19ab 100644
--- a/src/RIGID/fix_rattle.h
+++ b/src/RIGID/fix_rattle.h
@@ -72,3 +72,31 @@ class FixRattle : public FixShake {
 
 #endif
 #endif
+
+/* ERROR/WARNING messages:
+
+W: Fix rattle should come after all other integration fixes
+
+This fix is designed to work after all other integration fixes change
+atom positions.  Thus it should be the last integration fix specified.
+If not, it will not satisfy the desired constraints as well as it
+otherwise would.
+
+E: RATTLE determinant = 0.0
+
+The determinant of the matrix being solved for a single cluster
+specified by the fix rattle command is numerically invalid.
+
+E: RATTLE failed
+
+Certain constraints were not satisfied.
+
+E: RATTLE coordinate constraints are not satisfied up to desired tolerance
+
+Self-explanatory.
+
+E: RATTLE velocity constraints are not satisfied up to desired tolerance
+
+Self-explanatory.
+
+*/
diff --git a/src/RIGID/fix_rigid.h b/src/RIGID/fix_rigid.h
index bbaa4adf19..42ad2c4600 100644
--- a/src/RIGID/fix_rigid.h
+++ b/src/RIGID/fix_rigid.h
@@ -209,7 +209,7 @@ NPT/NPH fix must be defined in input script after all rigid fixes,
 else the rigid fix contribution to the pressure virial is
 incorrect.
 
-W: Cannot count rigid body degrees-of-freedom before bodies are fully initialized
+W: Cannot count rigid body degrees-of-freedom before bodies are initialized
 
 This means the temperature associated with the rigid bodies may be
 incorrect on this timestep.
diff --git a/src/RIGID/fix_rigid_nh.cpp b/src/RIGID/fix_rigid_nh.cpp
index 420b98bf81..5bed48f3d5 100644
--- a/src/RIGID/fix_rigid_nh.cpp
+++ b/src/RIGID/fix_rigid_nh.cpp
@@ -88,23 +88,23 @@ FixRigidNH::FixRigidNH(LAMMPS *lmp, int narg, char **arg) :
       (p_start[0] != p_start[1] || p_start[0] != p_start[2] ||
        p_stop[0] != p_stop[1] || p_stop[0] != p_stop[2] ||
        p_period[0] != p_period[1] || p_period[0] != p_period[2]))
-    error->all(FLERR,"Invalid fix rigid npt/nph pressure settings");
+    error->all(FLERR,"Invalid fix rigid npt/nph command pressure settings");
   if (pcouple == XYZ && dimension == 2 &&
       (p_start[0] != p_start[1] || p_stop[0] != p_stop[1] ||
        p_period[0] != p_period[1]))
-    error->all(FLERR,"Invalid fix rigid npt/nph pressure settings");
+    error->all(FLERR,"Invalid fix rigid npt/nph command pressure settings");
   if (pcouple == XY &&
       (p_start[0] != p_start[1] || p_stop[0] != p_stop[1] ||
        p_period[0] != p_period[1]))
-    error->all(FLERR,"Invalid fix rigid npt/nph pressure settings");
+    error->all(FLERR,"Invalid fix rigid npt/nph command pressure settings");
   if (pcouple == YZ &&
       (p_start[1] != p_start[2] || p_stop[1] != p_stop[2] ||
        p_period[1] != p_period[2]))
-    error->all(FLERR,"Invalid fix rigid npt/nph pressure settings");
+    error->all(FLERR,"Invalid fix rigid npt/nph command pressure settings");
   if (pcouple == XZ &&
       (p_start[0] != p_start[2] || p_stop[0] != p_stop[2] ||
        p_period[0] != p_period[2]))
-    error->all(FLERR,"Invalid fix rigid npt/nph pressure settings");
+    error->all(FLERR,"Invalid fix rigid npt/nph command pressure settings");
 
   if ((tstat_flag && t_period <= 0.0) ||
       (p_flag[0] && p_period[0] <= 0.0) ||
diff --git a/src/RIGID/fix_rigid_nh.h b/src/RIGID/fix_rigid_nh.h
index c279443730..ba7c019570 100644
--- a/src/RIGID/fix_rigid_nh.h
+++ b/src/RIGID/fix_rigid_nh.h
@@ -121,10 +121,6 @@ E: Cannot use fix rigid npt/nph on a non-periodic dimension
 When specifying a diagonal pressure component, the dimension must be
 periodic.
 
-E: Invalid fix rigid npt/nph pressure settings
-
-Settings for coupled dimensions must be the same.
-
 E: Fix rigid nvt/npt/nph damping parameters must be > 0.0
 
 Self-explanatory.
diff --git a/src/RIGID/fix_rigid_nh_small.cpp b/src/RIGID/fix_rigid_nh_small.cpp
index edc33eed73..bd3bfc64cd 100644
--- a/src/RIGID/fix_rigid_nh_small.cpp
+++ b/src/RIGID/fix_rigid_nh_small.cpp
@@ -101,23 +101,23 @@ FixRigidNHSmall::FixRigidNHSmall(LAMMPS *lmp, int narg, char **arg) :
       (p_start[0] != p_start[1] || p_start[0] != p_start[2] ||
        p_stop[0] != p_stop[1] || p_stop[0] != p_stop[2] ||
        p_period[0] != p_period[1] || p_period[0] != p_period[2]))
-    error->all(FLERR,"Invalid fix rigid/small npt/nph pressure settings");
+    error->all(FLERR,"Invalid fix rigid/small npt/nph command pressure settings");
   if (pcouple == XYZ && domain->dimension == 2 &&
       (p_start[0] != p_start[1] || p_stop[0] != p_stop[1] ||
        p_period[0] != p_period[1]))
-    error->all(FLERR,"Invalid fix rigid/small npt/nph pressure settings");
+    error->all(FLERR,"Invalid fix rigid/small npt/nph command pressure settings");
   if (pcouple == XY &&
       (p_start[0] != p_start[1] || p_stop[0] != p_stop[1] ||
        p_period[0] != p_period[1]))
-    error->all(FLERR,"Invalid fix rigid/small npt/nph pressure settings");
+    error->all(FLERR,"Invalid fix rigid/small npt/nph command pressure settings");
   if (pcouple == YZ &&
       (p_start[1] != p_start[2] || p_stop[1] != p_stop[2] ||
        p_period[1] != p_period[2]))
-    error->all(FLERR,"Invalid fix rigid/small npt/nph pressure settings");
+    error->all(FLERR,"Invalid fix rigid/small npt/nph command pressure settings");
   if (pcouple == XZ &&
       (p_start[0] != p_start[2] || p_stop[0] != p_stop[2] ||
        p_period[0] != p_period[2]))
-    error->all(FLERR,"Invalid fix rigid/small npt/nph pressure settings");
+    error->all(FLERR,"Invalid fix rigid/small npt/nph command pressure settings");
 
   if ((tstat_flag && t_period <= 0.0) ||
       (p_flag[0] && p_period[0] <= 0.0) ||
diff --git a/src/RIGID/fix_rigid_nh_small.h b/src/RIGID/fix_rigid_nh_small.h
index cc148358cb..aed112a632 100644
--- a/src/RIGID/fix_rigid_nh_small.h
+++ b/src/RIGID/fix_rigid_nh_small.h
@@ -102,29 +102,25 @@ inline double FixRigidNHSmall::maclaurin_series(double x)
 
 /* ERROR/WARNING messages:
 
-E: Fix rigid npt/nph period must be > 0.0
+E: Fix rigid/small npt/nph period must be > 0.0
 
 Self-explanatory.
 
-E: Invalid fix rigid npt/nph command for a 2d simulation
+E: Invalid fix rigid/small npt/nph command for a 2d simulation
 
 Cannot control z dimension in a 2d model.
 
-E: Invalid fix rigid npt/nph command pressure settings
+E: Invalid fix rigid/small npt/nph command pressure settings
 
 If multiple dimensions are coupled, those dimensions must be
 specified.
 
-E: Cannot use fix rigid npt/nph on a non-periodic dimension
+E: Cannot use fix rigid/small npt/nph on a non-periodic dimension
 
 When specifying a diagonal pressure component, the dimension must be
 periodic.
 
-E: Invalid fix rigid npt/nph pressure settings
-
-Settings for coupled dimensions must be the same.
-
-E: Fix rigid nvt/npt/nph damping parameters must be > 0.0
+E: Fix rigid/small nvt/npt/nph damping parameters must be > 0.0
 
 Self-explanatory.
 
@@ -132,21 +128,21 @@ E: Fix rigid npt/nph dilate group ID does not exist
 
 Self-explanatory.
 
-E: Temp ID for fix rigid npt/nph does not exist
+E: Temperature ID for fix rigid nvt/npt/nph does not exist
 
-Specified compute temperature must be valid.
+Self-explanatory.
 
-E: fix rigid npt/nph does not yet allow triclinic box
+E: Fix rigid npt/nph does not yet allow triclinic box
 
-Self-explanatory.
+This is a current restriction in LAMMPS.
 
 E: Cannot use fix rigid npt/nph and fix deform on same component of stress tensor
 
 This would be changing the same box dimension twice.
 
-E: Press ID for fix rigid npt/nph does not exist
+E: Pressure ID for fix rigid npt/nph does not exist
 
-Specified compute pressure must be valid.
+Self-explanatory.
 
 E: Illegal ... command
 
@@ -179,16 +175,4 @@ E: Fix_modify pressure ID does not compute pressure
 
 The compute ID assigned to the fix must compute pressure.
 
-U: Target temperature for fix rigid nvt/npt cannot be 0.0
-
-Self-explanatory.
-
-U: Temperature ID for fix rigid npt/nph does not exist
-
-Self-explanatory.
-
-U: Pressure ID for fix rigid npt/nph does not exist
-
-Self-explanatory.
-
 */
diff --git a/src/RIGID/fix_rigid_nph_small.cpp b/src/RIGID/fix_rigid_nph_small.cpp
index 714360dc61..f7eef13791 100644
--- a/src/RIGID/fix_rigid_nph_small.cpp
+++ b/src/RIGID/fix_rigid_nph_small.cpp
@@ -40,14 +40,15 @@ FixRigidNPHSmall::FixRigidNPHSmall(LAMMPS *lmp, int narg, char **arg) :
   // error checks
 
   if (pstat_flag == 0)
-    error->all(FLERR,"Pressure control must be used with fix nph");
+    error->all(FLERR,"Pressure control must be used with fix nph/small");
   if (tstat_flag == 1)
-    error->all(FLERR,"Temperature control must not be used with fix nph");
+    error->all(FLERR,"Temperature control must not be used with fix nph/small");
   if (p_start[0] < 0.0 || p_start[1] < 0.0 || p_start[2] < 0.0 || 
       p_stop[0] < 0.0 || p_stop[1] < 0.0 || p_stop[2] < 0.0)
-    error->all(FLERR,"Target pressure for fix rigid/nph cannot be 0.0");
+    error->all(FLERR,"Target pressure for fix rigid/nph cannot be < 0.0");
   
   // convert input periods to frequency
+
   p_freq[0] = p_freq[1] = p_freq[2] = 0.0;
 
   if (p_flag[0]) p_freq[0] = 1.0 / p_period[0];
diff --git a/src/RIGID/fix_rigid_nph_small.h b/src/RIGID/fix_rigid_nph_small.h
index 0b1cf0a645..8dae871a82 100644
--- a/src/RIGID/fix_rigid_nph_small.h
+++ b/src/RIGID/fix_rigid_nph_small.h
@@ -38,16 +38,16 @@ class FixRigidNPHSmall : public FixRigidNHSmall {
 
 /* ERROR/WARNING messages:
 
-E: Pressure control must be used with fix rigid nph/small
+E: Pressure control must be used with fix nph/small
 
-UNDOCUMENTED
+Self-explanatory.
 
-E: Temperature control must not be used with fix rigid/nph/small
+E: Temperature control must not be used with fix nph/small
 
-UNDOCUMENTED
+Self-explanatory.
 
-E: Target pressure for fix rigid/nph/small cannot be 0.0
+E: Target pressure for fix rigid/nph cannot be < 0.0
 
-UNDOCUMENTED
+Self-explanatory.
 
 */
diff --git a/src/RIGID/fix_rigid_npt_small.cpp b/src/RIGID/fix_rigid_npt_small.cpp
index c627e568ba..472cccf85a 100644
--- a/src/RIGID/fix_rigid_npt_small.cpp
+++ b/src/RIGID/fix_rigid_npt_small.cpp
@@ -45,16 +45,16 @@ FixRigidNPTSmall::FixRigidNPTSmall(LAMMPS *lmp, int narg, char **arg) :
     error->all(FLERR,"Target temperature for fix rigid/npt/small cannot be 0.0");
   if (p_start[0] < 0.0 || p_start[1] < 0.0 || p_start[2] < 0.0 || 
       p_stop[0] < 0.0 || p_stop[1] < 0.0 || p_stop[2] < 0.0)
-    error->all(FLERR,"Target pressure for fix rigid/npt/small cannot be 0.0");
+    error->all(FLERR,"Target pressure for fix rigid/npt/small cannot be < 0.0");
 
   if (t_period <= 0.0) error->all(FLERR,"Fix rigid/npt/small period must be > 0.0");
 
   // thermostat chain parameters
 
-  if (t_chain < 1) error->all(FLERR,"Illegal fix_modify command");
-  if (t_iter < 1) error->all(FLERR,"Illegal fix_modify command");
+  if (t_chain < 1) error->all(FLERR,"Fix rigid npt/small t_chain should not be less than 1");
+  if (t_iter < 1) error->all(FLERR,"Fix rigid npt/small t_chain should not be less than 1");
   if (t_order != 3 && t_order != 5) 
-    error->all(FLERR,"Fix_modify order must be 3 or 5");
+    error->all(FLERR,"Fix rigid npt/small t_order must be 3 or 5");
 
   // convert input periods to frequency
 
diff --git a/src/RIGID/fix_rigid_npt_small.h b/src/RIGID/fix_rigid_npt_small.h
index 535e095d61..cd14e4ce83 100644
--- a/src/RIGID/fix_rigid_npt_small.h
+++ b/src/RIGID/fix_rigid_npt_small.h
@@ -40,26 +40,30 @@ class FixRigidNPTSmall : public FixRigidNHSmall {
 
 E: Did not set temp or press for fix rigid/npt/small
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Target temperature for fix rigid/npt/small cannot be 0.0
 
-UNDOCUMENTED
+Self-explanatory.
 
-E: Target pressure for fix rigid/npt/small cannot be 0.0
+E: Target pressure for fix rigid/npt/small cannot be < 0.0
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Fix rigid/npt/small period must be > 0.0
 
-UNDOCUMENTED
+Self-explanatory.
 
-E: Illegal ... command
+E: Fix rigid npt/small t_chain should not be less than 1
 
-UNDOCUMENTED
+Self-explanatory.
 
-E: Fix_modify order must be 3 or 5
+E: Fix rigid npt/small t_iter should not be less than 1
 
-UNDOCUMENTED
+Self-explanatory.
+
+E: Fix rigid npt/small t_order must be 3 or 5
+
+Self-explanatory.
 
 */
diff --git a/src/RIGID/fix_rigid_nvt_small.h b/src/RIGID/fix_rigid_nvt_small.h
index 711a65834d..62d550ac28 100644
--- a/src/RIGID/fix_rigid_nvt_small.h
+++ b/src/RIGID/fix_rigid_nvt_small.h
@@ -39,22 +39,26 @@ class FixRigidNVTSmall : public FixRigidNHSmall {
 
 E: Did not set temp for fix rigid/nvt/small
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Target temperature for fix rigid/nvt/small cannot be 0.0
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Fix rigid/nvt/small period must be > 0.0
 
-UNDOCUMENTED
+Self-explanatory.
 
-E: Illegal ... command
+E: Fix rigid nvt/small t_chain should not be less than 1
 
-UNDOCUMENTED
+Self-explanatory.
 
-E: Fix_modify order must be 3 or 5
+E: Fix rigid nvt/small t_iter should not be less than 1
 
-UNDOCUMENTED
+Self-explanatory.
+
+E: Fix rigid nvt/small t_order must be 3 or 5
+
+Self-explanatory.
 
 */
diff --git a/src/RIGID/fix_rigid_small.h b/src/RIGID/fix_rigid_small.h
index 5d8f819fe9..06449da275 100644
--- a/src/RIGID/fix_rigid_small.h
+++ b/src/RIGID/fix_rigid_small.h
@@ -233,10 +233,9 @@ E: Molecule template ID for fix rigid/small does not exist
 
 Self-explanatory.
 
-W: Molecule template for fix rigid/small has multiple molecules
+E: Fix rigid/small nvt/npt/nph dilate group ID does not exist
 
-The fix rigid/small command will only recoginze molecules of a single
-type, i.e. the first molecule in the template.
+Self-explanatory.
 
 E: Fix rigid/small molecule must have coordinates
 
@@ -272,6 +271,11 @@ E: Fix rigid/small atom has non-zero image flag in a non-periodic dimension
 
 Image flags for non-periodic dimensions should not be set.
 
+E: Inconsistent use of finite-size particles by molecule template molecules
+
+Not all of the molecules define a radius for their constituent
+particles.
+
 E: Insufficient Jacobi rotations for rigid body
 
 Eigensolve for rigid body was not sufficiently accurate.
@@ -290,10 +294,6 @@ E: Unexpected end of fix rigid/small file
 
 A read operation from the file failed.
 
-E: Fix rigid file has no lines
-
-Self-explanatory.
-
 E: Incorrect rigid body format in fix rigid/small file
 
 The number of fields per line is not what expected.
diff --git a/src/SNAP/compute_sna_atom.h b/src/SNAP/compute_sna_atom.h
index 4d34aef06f..ff5471d03d 100644
--- a/src/SNAP/compute_sna_atom.h
+++ b/src/SNAP/compute_sna_atom.h
@@ -51,3 +51,25 @@ class ComputeSNAAtom : public Compute {
 
 #endif
 #endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Compute sna/atom requires a pair style be defined
+
+Self-explanatory.
+
+E: Compute sna/atom cutoff is longer than pairwise cutoff
+
+Self-explanatory.
+
+W: More than one compute sna/atom
+
+Self-explanatory.
+
+*/
diff --git a/src/SNAP/compute_snad_atom.h b/src/SNAP/compute_snad_atom.h
index cf3805e48d..6dbd310e44 100644
--- a/src/SNAP/compute_snad_atom.h
+++ b/src/SNAP/compute_snad_atom.h
@@ -52,3 +52,25 @@ class ComputeSNADAtom : public Compute {
 
 #endif
 #endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Compute snad/atom requires a pair style be defined
+
+Self-explanatory.
+
+E: Compute snad/atom cutoff is longer than pairwise cutoff
+
+Self-explanatory.
+
+W: More than one compute snad/atom
+
+Self-explanatory.
+
+*/
diff --git a/src/SNAP/compute_snav_atom.h b/src/SNAP/compute_snav_atom.h
index 79e9d020ed..0c4d1cf788 100644
--- a/src/SNAP/compute_snav_atom.h
+++ b/src/SNAP/compute_snav_atom.h
@@ -53,3 +53,25 @@ class ComputeSNAVAtom : public Compute {
 
 #endif
 #endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Compute snav/atom requires a pair style be defined
+
+Self-explanatory.
+
+E: Compute snav/atom cutoff is longer than pairwise cutoff
+
+Self-explanatory.
+
+W: More than one compute snav/atom
+
+Self-explanatory.
+
+*/
diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp
index f7f15593ec..584ff66116 100644
--- a/src/SNAP/pair_snap.cpp
+++ b/src/SNAP/pair_snap.cpp
@@ -23,10 +23,11 @@
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "sna.h"
-#include "memory.h"
-#include "error.h"
 #include "openmp_snap.h"
 #include "domain.h"
+#include "memory.h"
+#include "error.h"
+
 #include <cmath>
 
 using namespace LAMMPS_NS;
@@ -749,15 +750,7 @@ void PairSNAP::load_balance()
 
   if (comm->cutghostuser <
       neighbor->cutneighmax+extra_cutoff())
-    error->all(FLERR,"Communication cutoff is too small "
-               "for SNAP micro load balancing.\n"
-               "Typically this can happen, if you change "
-               "the neighbor skin after your pair_style "
-               "command or if your box dimensions grow "
-               "during the run.\n"
-               "You need to set it via "
-               "'communicate single cutoff NUMBER' "
-               "to the needed length.");
+    error->all(FLERR,"Communication cutoff too small for SNAP micro load balancing");
 
   int nrecv = ghostinum;
   int totalsend = 0;
@@ -1239,12 +1232,11 @@ void PairSNAP::settings(int narg, char **arg)
   // optional arguments
 
   for (int i=0; i < narg; i++) {
-    if (i+2>narg) error->all(FLERR,"Illegal pair_style command."
-			     " Too few arguments.");
+    if (i+2>narg) error->all(FLERR,"Illegal pair_style command");
     if (strcmp(arg[i],"nthreads")==0) {
       nthreads=force->inumeric(FLERR,arg[++i]);
 #if defined(LMP_USER_OMP)
-      error->all(FLERR,"Please set number of threads via package omp command");
+      error->all(FLERR,"Must set number of threads via package omp command");
 #else
       omp_set_num_threads(nthreads);
       comm->nthreads=nthreads;
@@ -1271,8 +1263,8 @@ void PairSNAP::settings(int narg, char **arg)
 
 	  double tmp = mincutoff + 0.1;
 	  sprintf(buffer, "Communication cutoff is too small "
-		  "for SNAP micro load balancing. "
-		  "It will be increased to: %lf.",mincutoff+0.1);
+		  "for SNAP micro load balancing, increased to %lf",
+		  mincutoff+0.1);
 	  if (comm->me==0)
 	    error->warning(FLERR,buffer);
 
@@ -1295,14 +1287,10 @@ void PairSNAP::settings(int narg, char **arg)
       if (strcmp(arg[i],"determine")==0)
 	schedule_user = 5;
       if (schedule_user == 0)
-	error->all(FLERR,"Illegal pair_style command."
-		   " Illegal schedule argument.");
+	error->all(FLERR,"Illegal pair_style command");
       continue;
     }
-    char buffer[255];
-    sprintf(buffer, "Illegal pair_style command."
-	    " Unrecognized argument: %s.\n",arg[i]);
-    error->all(FLERR,buffer);
+    error->all(FLERR,"Illegal pair_style command");
   }
 
   if (nthreads < 0)
@@ -1322,8 +1310,7 @@ void PairSNAP::settings(int narg, char **arg)
 	use_shared_arrays || 
 	do_load_balance ||
 	schedule_user)
-      error->all(FLERR,"Illegal pair_style command."
-                 "Advanced options require setting 'optimized 1'.");
+      error->all(FLERR,"Illegal pair_style command");
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/SNAP/pair_snap.h b/src/SNAP/pair_snap.h
index 6c4282c640..a6395bfd6a 100644
--- a/src/SNAP/pair_snap.h
+++ b/src/SNAP/pair_snap.h
@@ -108,3 +108,64 @@ protected:
 
 #endif
 #endif
+
+/* ERROR/WARNING messages:
+
+E: Communication cutoff too small for SNAP micro load balancing
+
+This can happen if you change the neighbor skin after your pair_style
+command or if your box dimensions grow during a run. You can set the
+cutoff explicitly via the comm_modify cutoff command.
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Must set number of threads via package omp command
+
+Because you are using the USER-OMP package, set the number of threads
+via its settings, not by the pair_style snap nthreads setting.
+
+W: Communication cutoff is too small for SNAP micro load balancing, increased to %lf
+
+Self-explanatory.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: Incorrect SNAP parameter file
+
+The file cannot be parsed correctly, check its internal syntax.
+
+E: Pair style SNAP requires newton pair on
+
+See the newton command.  This is a restriction to use the SNAP
+potential.
+
+E: All pair coeffs are not set
+
+All pair coefficients must be set in the data file or by the
+pair_coeff command before running a simulation.
+
+E: Cannot open SNAP coefficient file %s
+
+The specified SNAP coefficient file cannot be opened.  Check that the
+path and name are correct.
+
+E: Incorrect format in SNAP coefficient file
+
+Incorrect number of words per line in the coefficient file.
+
+E: Cannot open SNAP parameter file %s
+
+The specified SNAP parameter file cannot be opened.  Check that the
+path and name are correct.
+
+E: Incorrect format in SNAP parameter file
+
+Incorrect number of words per line in the parameter file.
+
+*/
diff --git a/src/SNAP/sna.cpp b/src/SNAP/sna.cpp
index 8a81df77d7..00e2b9df74 100644
--- a/src/SNAP/sna.cpp
+++ b/src/SNAP/sna.cpp
@@ -1727,7 +1727,7 @@ double SNA::factorial(int n)
     1.503616514865e+300,
   };
 
-  if(n < 0 || n > nmax) {
+  if (n < 0 || n > nmax) {
     char str[128];
     sprintf(str, "Invalid argument to factorial %d", n);
     error->all(FLERR, str);
diff --git a/src/SNAP/sna.h b/src/SNAP/sna.h
index b9bd792ae2..260d4bfe35 100644
--- a/src/SNAP/sna.h
+++ b/src/SNAP/sna.h
@@ -141,3 +141,12 @@ private:
 }
 
 #endif
+
+/* ERROR/WARNING messages:
+
+E: Invalid argument to factorial %d
+
+N must be >= 0 and <= 167, otherwise the factorial result is too
+large.
+
+*/
diff --git a/src/SRD/fix_srd.cpp b/src/SRD/fix_srd.cpp
index 5f159867f0..b5639aefa3 100644
--- a/src/SRD/fix_srd.cpp
+++ b/src/SRD/fix_srd.cpp
@@ -1336,20 +1336,22 @@ void FixSRD::collisions_single()
             ninside++;
             if (insideflag == INSIDE_ERROR || insideflag == INSIDE_WARN) {
               char str[128];
-              if (type != WALL)
+              if (type != WALL) {
                 sprintf(str,
                         "SRD particle " TAGINT_FORMAT " started "
                         "inside big particle " TAGINT_FORMAT 
                         " on step " BIGINT_FORMAT " bounce %d",
                         atom->tag[i],atom->tag[j],update->ntimestep,ibounce+1);
-              else
+		if (insideflag == INSIDE_ERROR) error->one(FLERR,str);
+		error->warning(FLERR,str);
+	      } else{
                 sprintf(str,
                         "SRD particle " TAGINT_FORMAT " started "
-                        "inside big particle " TAGINT_FORMAT 
-                        " on step " BIGINT_FORMAT " bounce %d",
-                        atom->tag[i],atom->tag[j],update->ntimestep,ibounce+1);
-              if (insideflag == INSIDE_ERROR) error->one(FLERR,str);
-              error->warning(FLERR,str);
+                        "inside wall %d  on step " BIGINT_FORMAT " bounce %d",
+                        atom->tag[i],j,update->ntimestep,ibounce+1);
+		if (insideflag == INSIDE_ERROR) error->one(FLERR,str);
+		error->warning(FLERR,str);
+	      }
             }
             break;
           }
@@ -1493,13 +1495,22 @@ void FixSRD::collisions_multi()
             ninside++;
             if (insideflag == INSIDE_ERROR || insideflag == INSIDE_WARN) {
               char str[128];
-              sprintf(str,
-                      "SRD particle " TAGINT_FORMAT " started "
-                      "inside big particle " TAGINT_FORMAT 
-                      " on step " BIGINT_FORMAT " bounce %d",
-                      atom->tag[i],atom->tag[j],update->ntimestep,ibounce+1);
-              if (insideflag == INSIDE_ERROR) error->one(FLERR,str);
-              error->warning(FLERR,str);
+              if (type != WALL) {
+                sprintf(str,
+                        "SRD particle " TAGINT_FORMAT " started "
+                        "inside big particle " TAGINT_FORMAT 
+                        " on step " BIGINT_FORMAT " bounce %d",
+                        atom->tag[i],atom->tag[j],update->ntimestep,ibounce+1);
+		if (insideflag == INSIDE_ERROR) error->one(FLERR,str);
+		error->warning(FLERR,str);
+	      } else{
+                sprintf(str,
+                        "SRD particle " TAGINT_FORMAT " started "
+                        "inside wall %d  on step " BIGINT_FORMAT " bounce %d",
+                        atom->tag[i],j,update->ntimestep,ibounce+1);
+		if (insideflag == INSIDE_ERROR) error->one(FLERR,str);
+		error->warning(FLERR,str);
+	      }
             }
             t_first = 0.0;
             break;
diff --git a/src/SRD/fix_srd.h b/src/SRD/fix_srd.h
index ca1cf09c9e..fae9780b89 100644
--- a/src/SRD/fix_srd.h
+++ b/src/SRD/fix_srd.h
@@ -278,7 +278,7 @@ E: Fix srd requires ghost atoms store velocity
 
 Use the comm_modify vel yes command to enable this.
 
-E: Fix SRD no-slip requires atom attribute torque
+E: Fix srd no-slip requires atom attribute torque
 
 This is because the SRD collisions will impart torque to the solute
 particles.
@@ -288,6 +288,10 @@ E: Cannot change timestep once fix srd is setup
 This is because various SRD properties depend on the timestep
 size.
 
+E: Fix srd can only currently be used with comm_style brick
+
+This is a current restriction in LAMMPS.
+
 E: Cannot use fix wall/srd more than once
 
 Nor is their a need to since multiple walls can be specified
@@ -345,6 +349,16 @@ W: SRD particle %d started inside big particle %d on step %ld bounce %d
 See the inside keyword if you want this message to be an error vs
 warning.
 
+E: SRD particle %d started inside wall %d on step %ld bounce %d
+
+See the inside keyword if you want this message to be an error vs
+warning.
+
+W: SRD particle %d started inside wall %d on step %ld bounce %d
+
+See the inside keyword if you want this message to be an error vs
+warning.
+
 E: Bad quadratic solve for particle/line collision
 
 This is an internal error.  It should nornally not occur.
diff --git a/src/VORONOI/compute_voronoi_atom.cpp b/src/VORONOI/compute_voronoi_atom.cpp
index ac3bcbda8d..adf7b7846e 100644
--- a/src/VORONOI/compute_voronoi_atom.cpp
+++ b/src/VORONOI/compute_voronoi_atom.cpp
@@ -71,14 +71,15 @@ ComputeVoronoi::ComputeVoronoi(LAMMPS *lmp, int narg, char **arg) :
       iarg++;
     }
     else if (strcmp(arg[iarg], "radius") == 0) {
-      if (iarg + 2 > narg || strstr(arg[iarg+1],"v_") != arg[iarg+1] ) error->all(FLERR,"Missing atom style variable for radical voronoi tesselation radius.");
+      if (iarg + 2 > narg || strstr(arg[iarg+1],"v_") != arg[iarg+1] ) 
+	error->all(FLERR,"Illegal compute voronoi/atom command");
       int n = strlen(&arg[iarg+1][2]) + 1;
       radstr = new char[n];
       strcpy(radstr,&arg[iarg+1][2]);
       iarg += 2;
     }
     else if (strcmp(arg[iarg], "surface") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR,"Missing group name after keyword 'surface'.");
+      if (iarg + 2 > narg) error->all(FLERR,"Illegal compute voronoi/atom command");
       // group all is a special case where we just skip group testing
       if(strcmp(arg[iarg+1], "all") == 0) {
         surface = VOROSURF_ALL;
@@ -91,20 +92,19 @@ ComputeVoronoi::ComputeVoronoi(LAMMPS *lmp, int narg, char **arg) :
       size_peratom_cols = 3;
       iarg += 2;
     } else if (strcmp(arg[iarg], "edge_histo") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR,"Missing maximum edge count after keyword 'edge_histo'.");
+      if (iarg + 2 > narg) error->all(FLERR,"Illegal compute voronoi/atom command");
       maxedge = force->inumeric(FLERR,arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg], "face_threshold") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR,"Missing minimum face area after keyword 'face_threshold'.");
+      if (iarg + 2 > narg) error->all(FLERR,"Illegal compute voronoi/atom command");
       fthresh = force->numeric(FLERR,arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg], "edge_threshold") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR,"Missing minimum edge length after keyword 'edge_threshold'.");
+      if (iarg + 2 > narg) error->all(FLERR,"Illegal compute voronoi/atom command");
       ethresh = force->numeric(FLERR,arg[iarg+1]);
       iarg += 2;
     }
-    else
-      error->all(FLERR,"Illegal compute voronoi/atom command");
+    else error->all(FLERR,"Illegal compute voronoi/atom command");
   }
 
   if (occupation && ( surface!=VOROSURF_NONE || maxedge>0 ) )
@@ -273,9 +273,9 @@ void ComputeVoronoi::buildCells()
     // check and fetch atom style variable data
     int radvar = input->variable->find(radstr);
     if (radvar < 0)
-            error->all(FLERR,"Variable name for voronoi radius set does not exist");
+      error->all(FLERR,"Variable name for voronoi radius does not exist");
     if (!input->variable->atomstyle(radvar))
-            error->all(FLERR,"Variable for voronoi radius is not atom style");
+      error->all(FLERR,"Variable for voronoi radius is not atom style");
     // prepare destination buffer for variable evaluation
     if (nlocal > rmax) {
       memory->destroy(rfield);
@@ -455,7 +455,7 @@ void ComputeVoronoi::processCell(voronoicell_neighbor &c, int i)
 
       // each entry in neigh should correspond to an entry in narea
       if (neighs != narea.size())
-        error->all(FLERR,"voro++ error: 'narea' and 'neigh' have a different size.");
+        error->all(FLERR,"Voro++ error: narea and neigh have a different size");
 
       // loop over all faces (neighbors) and check if they are in the surface group
       for (j=0; j<neighs; ++j)
diff --git a/src/VORONOI/compute_voronoi_atom.h b/src/VORONOI/compute_voronoi_atom.h
index 3bc45891a1..ca58eca574 100644
--- a/src/VORONOI/compute_voronoi_atom.h
+++ b/src/VORONOI/compute_voronoi_atom.h
@@ -71,12 +71,24 @@ Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
 
-E: Compute voronoi/atom not allowed for triclinic boxes
+E: Could not find compute/voronoi surface group ID
 
-This is a current restriction of this command.
+Self-explanatory.
 
-W: More than one compute voronoi/atom command
+E: Illegal compute voronoi/atom command (occupation and (surface or edges))
 
-It is not efficient to use compute voronoi/atom more than once.
+Self-explanatory.
+
+E: Variable name for voronoi radius does not exist
+
+Self-explanatory.
+
+E: Variable for voronoi radius is not atom style
+
+Self-explanatory.
+
+E: Voro++ error: narea and neigh have a different size
+
+This error is returned by the Voro++ library.
 
 */
diff --git a/src/XTC/dump_xtc.cpp b/src/XTC/dump_xtc.cpp
index f2709f431f..5f7bee27db 100644
--- a/src/XTC/dump_xtc.cpp
+++ b/src/XTC/dump_xtc.cpp
@@ -33,9 +33,10 @@
 #include "update.h"
 #include "group.h"
 #include "output.h"
-#include "error.h"
 #include "force.h"
+#include "comm.h"
 #include "memory.h"
+#include "error.h"
 
 using namespace LAMMPS_NS;
 
@@ -85,8 +86,9 @@ DumpXTC::DumpXTC(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
   // in reduced units we do not scale anything
   if (strcmp(update->unit_style,"lj") == 0) {
     sfactor = tfactor = 1.0;
-    error->warning(FLERR,"No automatic unit conversion to XTC file "
-                   "format conventions possible for 'units lj'");
+    if (comm->me == 0) 
+      error->warning(FLERR,"No automatic unit conversion to XTC file "
+                     "format conventions possible for units lj");
   }
 
   openfile();
@@ -292,13 +294,13 @@ int DumpXTC::modify_param(int narg, char **arg)
     if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
     sfactor = force->numeric(FLERR,arg[1]);
     if (sfactor <= 0.0)
-      error->all(FLERR,"Illegal dump_modify sfactor value (must be >0.0)");
+      error->all(FLERR,"Illegal dump_modify sfactor value (must be > 0.0)");
     return 2;
   } else if (strcmp(arg[0],"tfactor") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
     tfactor = force->numeric(FLERR,arg[1]);
     if (tfactor <= 0.0)
-      error->all(FLERR,"Illegal dump_modify tfactor value (must be >0.0)");
+      error->all(FLERR,"Illegal dump_modify tfactor value (must be > 0.0)");
     return 2;
   }
   return 0;
diff --git a/src/XTC/dump_xtc.h b/src/XTC/dump_xtc.h
index 0c1eed5204..c76d3ad5cb 100644
--- a/src/XTC/dump_xtc.h
+++ b/src/XTC/dump_xtc.h
@@ -79,6 +79,10 @@ E: Too many atoms for dump xtc
 The system size must fit in a 32-bit integer to use this dump
 style.
 
+W: No automatic unit conversion to XTC file format conventions possible for units lj
+
+This means no scaling will be performed.
+
 E: Dump xtc requires sorting by atom ID
 
 Use the dump_modify sort command to enable this.
@@ -104,4 +108,12 @@ E: Too big a timestep for dump xtc
 
 The timestep must fit in a 32-bit integer to use this dump style.
 
+E: Illegal dump_modify sfactor value (must be >0.0)
+
+Self-explanatory.
+
+E: Illegal dump_modify tfactor value (must be >0.0)
+
+Self-explanatory.
+
 */
diff --git a/src/angle_hybrid.h b/src/angle_hybrid.h
index 46ec7d5959..8cefe7d1bd 100644
--- a/src/angle_hybrid.h
+++ b/src/angle_hybrid.h
@@ -80,11 +80,11 @@ Self-explanatory.
 
 E: BondAngle coeff for hybrid angle has invalid format
 
-UNDOCUMENTED
+No "ba" field should appear in data file entry.
 
 E: BondBond coeff for hybrid angle has invalid format
 
-UNDOCUMENTED
+No "bb" field should appear in data file entry.
 
 E: Angle coeff for hybrid has invalid style
 
diff --git a/src/atom.h b/src/atom.h
index 2de70119a3..97a572dccd 100644
--- a/src/atom.h
+++ b/src/atom.h
@@ -1,3 +1,4 @@
+
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    http://lammps.sandia.gov, Sandia National Laboratories
@@ -304,7 +305,7 @@ Atom IDs are used to identify and find partner atoms in bonds.
 
 E: Unknown atom style
 
-UNDOCUMENTED
+The choice of atom style is unknown.
 
 E: Could not find atom_modify first group ID
 
@@ -467,8 +468,4 @@ E: Too many atom sorting bins
 This is likely due to an immense simulation box that has blown up
 to a large size.
 
-U: Invalid atom style
-
-The choice of atom style is unknown.
-
 */
diff --git a/src/atom_vec.h b/src/atom_vec.h
index ef341d1d0d..baa27dfaa6 100644
--- a/src/atom_vec.h
+++ b/src/atom_vec.h
@@ -164,6 +164,6 @@ Self-explanatory.
 
 E: KOKKOS package requires a kokkos enabled atom_style
 
-UNDOCUMENTED
+Self-explanatory.
 
 */
diff --git a/src/atom_vec_body.h b/src/atom_vec_body.h
index a8bca5f12a..e35f695edd 100644
--- a/src/atom_vec_body.h
+++ b/src/atom_vec_body.h
@@ -124,7 +124,7 @@ No body style argument was provided.
 
 E: Unknown body style
 
-UNDOCUMENTED
+The choice of body style is unknown.
 
 E: Per-processor system is too big
 
@@ -143,8 +143,4 @@ E: Assigning body parameters to non-body atom
 
 Self-explanatory.
 
-U: Invalid body style
-
-The choice of body style is unknown.
-
 */
diff --git a/src/balance.h b/src/balance.h
index 54a60de948..f00566881a 100644
--- a/src/balance.h
+++ b/src/balance.h
@@ -107,11 +107,11 @@ Self-explanatory.
 
 E: Balance shift string is invalid
 
-UNDOCUMENTED
+The string can only contain the characters "x", "y", or "z".
 
 E: Balance rcb cannot be used with comm_style brick
 
-UNDOCUMENTED
+Comm_style tiled must be used instead.
 
 E: Lost atoms via balance: original %ld current %ld
 
@@ -123,8 +123,4 @@ This should not occur.  It means two or more cutting plane locations
 are on top of each other or out of order.  Report the problem to the
 developers.
 
-U: Balance dynamic string is invalid
-
-The string can only contain the characters "x", "y", or "z".
-
 */
diff --git a/src/comm.h b/src/comm.h
index 87a9a5f9f3..8c40260707 100644
--- a/src/comm.h
+++ b/src/comm.h
@@ -144,58 +144,65 @@ class Comm : protected Pointers {
 
 W: OMP_NUM_THREADS environment is not set.
 
-UNDOCUMENTED
+This environment variable must be set appropriately to use the
+USER-OMP pacakge.
+
+E: Bad grid of processors
+
+The 3d grid of processors defined by the processors command does not
+match the number of processors LAMMPS is being run on.
+
+E: Processor count in z must be 1 for 2d simulation
+
+Self-explanatory.
 
 E: Illegal ... command
 
-UNDOCUMENTED
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
 
-E: Invalid group in comm_modify command
+E: Invalid group in communicate command
 
-UNDOCUMENTED
+Self-explanatory.
 
-E: Comm_modify group != atom_modify first group
+E: Communicate group != atom_modify first group
 
-UNDOCUMENTED
+Self-explanatory.
 
-E: Invalid cutoff in comm_modify command
+E: Invalid cutoff in communicate command
 
-UNDOCUMENTED
+Specified cutoff must be >= 0.0.
 
 E: Specified processors != physical processors
 
-UNDOCUMENTED
+The 3d grid of processors defined by the processors command does not
+match the number of processors LAMMPS is being run on.
 
 E: Cannot use processors part command without using partitions
 
-UNDOCUMENTED
+See the command-line -partition switch.
 
 E: Invalid partitions in processors part command
 
-UNDOCUMENTED
+Valid partitions are numbered 1 to N and the sender and receiver
+cannot be the same partition.
 
 E: Sending partition in processors part command is already a sender
 
-UNDOCUMENTED
+Cannot specify a partition to be a sender twice.
 
 E: Receiving partition in processors part command is already a receiver
 
-UNDOCUMENTED
+Cannot specify a partition to be a receiver twice.
 
 E: Processors grid numa and map style are incompatible
 
-UNDOCUMENTED
+Using numa for gstyle in the processors command requires using
+cart for the map option.
 
 E: Processors part option and grid style are incompatible
 
-UNDOCUMENTED
-
-E: Bad grid of processors
-
-UNDOCUMENTED
-
-E: Processor count in z must be 1 for 2d simulation
-
-UNDOCUMENTED
+Cannot use gstyle numa or custom with the part option.
 
 */
diff --git a/src/comm_brick.h b/src/comm_brick.h
index f39746bc41..0acd27c341 100644
--- a/src/comm_brick.h
+++ b/src/comm_brick.h
@@ -94,69 +94,6 @@ class CommBrick : public Comm {
 
 E: Cannot change to comm_style brick from tiled layout
 
-UNDOCUMENTED
-
-U: OMP_NUM_THREADS environment is not set.
-
-This environment variable must be set appropriately to use the
-USER-OMP pacakge.
-
-U: Bad grid of processors
-
-The 3d grid of processors defined by the processors command does not
-match the number of processors LAMMPS is being run on.
-
-U: Processor count in z must be 1 for 2d simulation
-
 Self-explanatory.
 
-U: Illegal ... command
-
-Self-explanatory.  Check the input script syntax and compare to the
-documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-U: Invalid group in communicate command
-
-Self-explanatory.
-
-U: Communicate group != atom_modify first group
-
-Self-explanatory.
-
-U: Invalid cutoff in communicate command
-
-Specified cutoff must be >= 0.0.
-
-U: Specified processors != physical processors
-
-The 3d grid of processors defined by the processors command does not
-match the number of processors LAMMPS is being run on.
-
-U: Cannot use processors part command without using partitions
-
-See the command-line -partition switch.
-
-U: Invalid partitions in processors part command
-
-Valid partitions are numbered 1 to N and the sender and receiver
-cannot be the same partition.
-
-U: Sending partition in processors part command is already a sender
-
-Cannot specify a partition to be a sender twice.
-
-U: Receiving partition in processors part command is already a receiver
-
-Cannot specify a partition to be a receiver twice.
-
-U: Processors grid numa and map style are incompatible
-
-Using numa for gstyle in the processors command requires using
-cart for the map option.
-
-U: Processors part option and grid style are incompatible
-
-Cannot use gstyle numa or custom with the part option.
-
 */
diff --git a/src/comm_tiled.h b/src/comm_tiled.h
index e5aa3453bc..62cb309922 100644
--- a/src/comm_tiled.h
+++ b/src/comm_tiled.h
@@ -154,30 +154,32 @@ class CommTiled : public Comm {
 
 E: USER-CUDA package does not yet support comm_style tiled
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: KOKKOS package does not yet support comm_style tiled
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Cannot yet use comm_style tiled with triclinic box
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Cannot yet use comm_style tiled with multi-mode comm
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Communication cutoff for comm_style tiled cannot exceed periodic box length
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Comm tiled mis-match in box drop brick
 
-UNDOCUMENTED
+Internal error check in comm_style tiled which should not occur.
+Contact the developers.
 
 E: Comm tiled invalid index in box drop brick
 
-UNDOCUMENTED
+Internal error check in comm_style tiled which should not occur.
+Contact the developers.
 
 */
diff --git a/src/compute.h b/src/compute.h
index bb8d2b3cbb..d914652be2 100644
--- a/src/compute.h
+++ b/src/compute.h
@@ -189,20 +189,4 @@ E: Compute does not allow an extra compute or fix to be reset
 This is an internal LAMMPS error.  Please report it to the
 developers.
 
-U: Atom with molecule ID = 0 included in compute molecule group
-
-The group used in a compute command that operates on moleclues
-includes atoms with no molecule ID.  This is probably not what you
-want.
-
-U: Too many molecules for compute
-
-The limit is 2^31 = ~2 billion molecules.
-
-U: One or more compute molecules has atoms not in group
-
-The group used in a compute command that operates on moleclues does
-not include all the atoms in some molecules.  This is probably not
-what you want.
-
 */
diff --git a/src/compute_chunk_atom.cpp b/src/compute_chunk_atom.cpp
index 9a4c0c5c9e..2eeb0467bb 100644
--- a/src/compute_chunk_atom.cpp
+++ b/src/compute_chunk_atom.cpp
@@ -548,7 +548,7 @@ void ComputeChunkAtom::compute_peratom()
    set lock, so that nchunk will not change from startstep to stopstep
    called by fix ave/chunk for duration of its Nfreq epoch
    OK if called by multiple fix ave/chunk commands
-     but error if all callers do not have same duration
+     error if all callers do not have same duration
      last caller holds the lock, so it can also unlock
    lockstop can be positive for final step of finite-size time window
    or can be -1 for infinite-size time window
@@ -564,7 +564,7 @@ void ComputeChunkAtom::lock(Fix *fixptr, bigint startstep, bigint stopstep)
   }
 
   if (startstep != lockstart || stopstep != lockstop)
-    error->all(FLERR,"Two fix ave/chunk commands using "
+    error->all(FLERR,"Two fix ave commands using "
                "same compute chunk/atom command in incompatible ways");
 
   // set lock to last calling Fix, since it will be last to unlock()
@@ -1119,7 +1119,7 @@ int ComputeChunkAtom::setup_bins()
       hi = origin[m] - n*delta[m];
     }
 
-    if (lo > hi) error->all(FLERR,"Invalid bin bounds in fix ave/spatial");
+    if (lo > hi) error->all(FLERR,"Invalid bin bounds in compute chunk/atom");
 
     offset[m] = lo;
     nlayers[m] = static_cast<int> ((hi-lo) * invdelta[m] + 0.5);
diff --git a/src/compute_chunk_atom.h b/src/compute_chunk_atom.h
index 0f8aea18cc..6fbf675b44 100644
--- a/src/compute_chunk_atom.h
+++ b/src/compute_chunk_atom.h
@@ -120,98 +120,99 @@ command-line option when running LAMMPS to see the offending line.
 
 E: Region ID for compute chunk/atom does not exist
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Compute chunk/atom molecule for non-molecular system
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Compute chunk/atom without bins cannot use discard mixed
 
-UNDOCUMENTED
+That discard option only applies to the binning styles.
 
 E: Compute ID for compute chunk/atom does not exist
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Compute chunk/atom compute does not calculate per-atom values
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Compute chunk/atom compute does not calculate a per-atom vector
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Compute chunk/atom compute does not calculate a per-atom array
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Compute chunk/atom compute array is accessed out-of-range
 
-UNDOCUMENTED
+The index for the array is out of bounds.
 
 E: Fix ID for compute chunk/atom does not exist
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Compute chunk/atom fix does not calculate per-atom values
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Compute chunk/atom fix does not calculate a per-atom vector
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Compute chunk/atom fix does not calculate a per-atom array
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Compute chunk/atom fix array is accessed out-of-range
 
-UNDOCUMENTED
+the index for the array is out of bounds.
 
 E: Variable name for compute chunk/atom does not exist
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Compute chunk/atom variable is not atom-style variable
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Compute chunk/atom for triclinic boxes requires units reduced
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Molecule IDs too large for compute chunk/atom
 
-UNDOCUMENTED
+The IDs must not be larger than can be stored in a 32-bit integer
+since chunk IDs are 32-bit integers.
 
 E: Compute chunk/atom ids once but nchunk is not once
 
-UNDOCUMENTED
+You cannot assign chunks IDs to atom permanently if the number of
+chunks may change.
 
-E: Two fix ave/chunk commands using same compute chunk/atom command in incompatible ways
+E: Two fix ave commands using same compute chunk/atom command in incompatible ways
 
-UNDOCUMENTED
+They are both attempting to "lock" the chunk/atom command so that the
+chunk assignments persist for some number of timesteps, but are doing
+it in different ways.
 
 E: Fix used in compute chunk/atom not computed at compatible time
 
-UNDOCUMENTED
+The chunk/atom compute cannot query the output of the fix on a timestep
+it is needed.
 
 W: One or more chunks do not contain all atoms in molecule
 
-UNDOCUMENTED
+This may not be what you intended.
 
-E: Invalid bin bounds in fix ave/spatial
+E: Invalid bin bounds in compute chunk/atom
 
-UNDOCUMENTED
+The lo/hi values are inconsistent.
 
 E: Cannot use compute chunk/atom bin z for 2d model
 
-UNDOCUMENTED
-
-U: More than one compute ke/atom
-
-It is not efficient to use compute ke/atom more than once.
+Self-explanatory.
 
 */
diff --git a/src/compute_com_chunk.h b/src/compute_com_chunk.h
index eeb62208b3..e783daf46d 100644
--- a/src/compute_com_chunk.h
+++ b/src/compute_com_chunk.h
@@ -67,18 +67,10 @@ command-line option when running LAMMPS to see the offending line.
 
 E: Chunk/atom compute does not exist for compute com/chunk
 
-UNDOCUMENTED
-
-E: Compute com/chunk does not use chunk/atom compute
-
-UNDOCUMENTED
-
-U: Compute com/molecule requires molecular atom style
-
 Self-explanatory.
 
-U: Molecule count changed in compute com/molecule
+E: Compute com/chunk does not use chunk/atom compute
 
-Number of molecules must remain constant over time.
+The style of the specified compute is not chunk/atom.
 
 */
diff --git a/src/compute_gyration_chunk.h b/src/compute_gyration_chunk.h
index 9d3a24faf8..e489de5f77 100644
--- a/src/compute_gyration_chunk.h
+++ b/src/compute_gyration_chunk.h
@@ -71,18 +71,10 @@ command-line option when running LAMMPS to see the offending line.
 
 E: Chunk/atom compute does not exist for compute gyration/chunk
 
-UNDOCUMENTED
-
-E: Compute gyration/chunk does not use chunk/atom compute
-
-UNDOCUMENTED
-
-U: Compute gyration/molecule requires molecular atom style
-
 Self-explanatory.
 
-U: Molecule count changed in compute gyration/molecule
+E: Compute gyration/chunk does not use chunk/atom compute
 
-Number of molecules must remain constant over time.
+The style of the specified compute is not chunk/atom.
 
 */
diff --git a/src/compute_inertia_chunk.h b/src/compute_inertia_chunk.h
index a7f802b266..8608b352b1 100644
--- a/src/compute_inertia_chunk.h
+++ b/src/compute_inertia_chunk.h
@@ -66,18 +66,10 @@ command-line option when running LAMMPS to see the offending line.
 
 E: Chunk/atom compute does not exist for compute inertia/chunk
 
-UNDOCUMENTED
-
-E: Compute inertia/chunk does not use chunk/atom compute
-
-UNDOCUMENTED
-
-U: Compute inertia/molecule requires molecular atom style
-
 Self-explanatory.
 
-U: Molecule count changed in compute inertia/molecule
+E: Compute inertia/chunk does not use chunk/atom compute
 
-Number of molecules must remain constant over time.
+The style of the specified compute is not chunk/atom.
 
 */
diff --git a/src/compute_msd_chunk.h b/src/compute_msd_chunk.h
index 97e2a2578b..f220fde233 100644
--- a/src/compute_msd_chunk.h
+++ b/src/compute_msd_chunk.h
@@ -69,22 +69,16 @@ command-line option when running LAMMPS to see the offending line.
 
 E: Chunk/atom compute does not exist for compute msd/chunk
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Compute msd/chunk does not use chunk/atom compute
 
-UNDOCUMENTED
+The style of the specified compute is not chunk/atom.
 
 E: Compute msd/chunk nchunk is not static
 
-UNDOCUMENTED
-
-U: Compute com/molecule requires molecular atom style
-
-Self-explanatory.
-
-U: Molecule count changed in compute com/molecule
-
-Number of molecules must remain constant over time.
+This is required because the MSD cannot be computed consistently if
+the number of chunks is changing.  Compute chunk/atom allows setting
+nchunk to be static.
 
 */
diff --git a/src/compute_pressure.cpp b/src/compute_pressure.cpp
index 02b5700f6c..8e57130f93 100644
--- a/src/compute_pressure.cpp
+++ b/src/compute_pressure.cpp
@@ -222,8 +222,8 @@ void ComputePressure::compute_vector()
     error->all(FLERR,"Virial was not tallied on needed timestep");
 
   if (force->kspace && kspace_virial && force->kspace->scalar_pressure_flag)
-    error->all(FLERR,"Kspace_modify pressure/scalar no required "
-               "for components of pressure tensor with kspace_style msm");
+    error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' for "
+	       "tensor components with kspace_style msm");
 
   // invoke temperature if it hasn't been already
 
diff --git a/src/compute_pressure.h b/src/compute_pressure.h
index 7b0b99ef45..4ff1168375 100644
--- a/src/compute_pressure.h
+++ b/src/compute_pressure.h
@@ -76,7 +76,7 @@ temperature.
 
 E: Compute pressure requires temperature ID to include kinetic energy
 
-UNDOCUMENTED
+The keflag cannot be used unless a temperature compute is provided.
 
 E: Virial was not tallied on needed timestep
 
@@ -84,13 +84,9 @@ You are using a thermo keyword that requires potentials to
 have tallied the virial, but they didn't on this timestep.  See the
 variable doc page for ideas on how to make this work.
 
-E: Kspace_modify pressure/scalar no required for components of pressure tensor with kspace_style msm
+E: Must use 'kspace_modify pressure/scalar no' for tensor components with kspace_style msm
 
-UNDOCUMENTED
-
-U: Must use 'kspace_modify pressure/scalar no' to get individual
-components of pressure tensor with kspace_style MSM
-
-Self-explanatory.
+Otherwise MSM will compute only a scalar pressure.  See the kspace_modify
+command for details on this setting.
 
 */
diff --git a/src/compute_property_chunk.h b/src/compute_property_chunk.h
index 5cb52b2af1..077129a06e 100644
--- a/src/compute_property_chunk.h
+++ b/src/compute_property_chunk.h
@@ -77,42 +77,30 @@ command-line option when running LAMMPS to see the offending line.
 
 E: Compute chunk/atom stores no IDs for compute property/chunk
 
-UNDOCUMENTED
+It will only store IDs if its compress option is enabled.
 
 E: Compute chunk/atom stores no coord1 for compute property/chunk
 
-UNDOCUMENTED
+Only certain binning options for comptue chunk/atom store coordinates.
 
 E: Compute chunk/atom stores no coord2 for compute property/chunk
 
-UNDOCUMENTED
+Only certain binning options for comptue chunk/atom store coordinates.
 
 E: Compute chunk/atom stores no coord3 for compute property/chunk
 
-UNDOCUMENTED
+Only certain binning options for comptue chunk/atom store coordinates.
 
 E: Invalid keyword in compute property/chunk command
 
-UNDOCUMENTED
-
-E: Chunk/atom compute does not exist for compute property/chunk
-
-UNDOCUMENTED
-
-E: Compute property/chunk does not use chunk/atom compute
-
-UNDOCUMENTED
-
-U: Compute property/molecule requires molecular atom style
-
 Self-explanatory.
 
-U: Invalid keyword in compute property/molecule command
+E: Chunk/atom compute does not exist for compute property/chunk
 
 Self-explanatory.
 
-U: Molecule count changed in compute property/molecule
+E: Compute property/chunk does not use chunk/atom compute
 
-Number of molecules must remain constant over time.
+The style of the specified compute is not chunk/atom.
 
 */
diff --git a/src/compute_reduce.cpp b/src/compute_reduce.cpp
index a0ee7ec01b..c13a263bdf 100644
--- a/src/compute_reduce.cpp
+++ b/src/compute_reduce.cpp
@@ -59,7 +59,7 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
     idregion = new char[n];
     strcpy(idregion,arg[3]);
     iarg = 4;
-  } else error->all(FLERR,"Unkown derived compute reduce style");
+  }
 
   if (strcmp(arg[iarg],"sum") == 0) mode = SUM;
   else if (strcmp(arg[iarg],"min") == 0) mode = MINN;
diff --git a/src/compute_reduce.h b/src/compute_reduce.h
index fa7cb911df..9701f0e61e 100644
--- a/src/compute_reduce.h
+++ b/src/compute_reduce.h
@@ -74,10 +74,6 @@ E: Region ID for compute reduce/region does not exist
 
 Self-explanatory.
 
-E: Unkown derived compute reduce style
-
-UNDOCUMENTED
-
 E: Compute reduce replace requires min or max mode
 
 Self-explanatory.
diff --git a/src/compute_stress_atom.h b/src/compute_stress_atom.h
index ffb1d87095..f470a59031 100644
--- a/src/compute_stress_atom.h
+++ b/src/compute_stress_atom.h
@@ -59,11 +59,11 @@ command-line option when running LAMMPS to see the offending line.
 
 E: Could not find compute stress/atom temperature ID
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Compute stress/atom temperature ID does not compute temperature
 
-UNDOCUMENTED
+The specified compute must compute temperature.
 
 E: Per-atom virial was not tallied on needed timestep
 
diff --git a/src/compute_temp_chunk.h b/src/compute_temp_chunk.h
index 67ce89a951..d9787d6015 100644
--- a/src/compute_temp_chunk.h
+++ b/src/compute_temp_chunk.h
@@ -84,34 +84,26 @@ command-line option when running LAMMPS to see the offending line.
 
 E: Could not find compute ID for temperature bias
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Bias compute does not calculate temperature
 
-UNDOCUMENTED
+The specified compute must compute temperature.
 
 E: Bias compute does not calculate a velocity bias
 
-UNDOCUMENTED
+The specified compute must compute a bias for temperature.
 
 E: Cannot use both com and bias with compute temp/chunk
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Chunk/atom compute does not exist for compute temp/chunk
 
-UNDOCUMENTED
-
-E: Compute temp/chunk does not use chunk/atom compute
-
-UNDOCUMENTED
-
-U: Compute com/molecule requires molecular atom style
-
 Self-explanatory.
 
-U: Molecule count changed in compute com/molecule
+E: Compute temp/chunk does not use chunk/atom compute
 
-Number of molecules must remain constant over time.
+The style of the specified compute is not chunk/atom.
 
 */
diff --git a/src/compute_torque_chunk.h b/src/compute_torque_chunk.h
index b52bb00501..9e035570ee 100644
--- a/src/compute_torque_chunk.h
+++ b/src/compute_torque_chunk.h
@@ -66,18 +66,10 @@ command-line option when running LAMMPS to see the offending line.
 
 E: Chunk/atom compute does not exist for compute torque/chunk
 
-UNDOCUMENTED
-
-E: Compute torque/chunk does not use chunk/atom compute
-
-UNDOCUMENTED
-
-U: Compute inertia/molecule requires molecular atom style
-
 Self-explanatory.
 
-U: Molecule count changed in compute inertia/molecule
+E: Compute torque/chunk does not use chunk/atom compute
 
-Number of molecules must remain constant over time.
+The style of the specified compute is not chunk/atom.
 
 */
diff --git a/src/compute_vcm_chunk.h b/src/compute_vcm_chunk.h
index d3cceafe73..7096dec462 100644
--- a/src/compute_vcm_chunk.h
+++ b/src/compute_vcm_chunk.h
@@ -67,18 +67,10 @@ command-line option when running LAMMPS to see the offending line.
 
 E: Chunk/atom compute does not exist for compute vcm/chunk
 
-UNDOCUMENTED
-
-E: Compute vcm/chunk does not use chunk/atom compute
-
-UNDOCUMENTED
-
-U: Compute vcm/molecule requires molecular atom style
-
 Self-explanatory.
 
-U: Molecule count changed in compute vcm/molecule
+E: Compute vcm/chunk does not use chunk/atom compute
 
-Number of molecules must remain constant over time.
+The style of the specified compute is not chunk/atom.
 
 */
diff --git a/src/create_atoms.h b/src/create_atoms.h
index 3a501549ac..721b31e8c5 100644
--- a/src/create_atoms.h
+++ b/src/create_atoms.h
@@ -97,11 +97,11 @@ i.e. the first molecule in the template.
 
 E: Cannot use create_atoms rotate unless single style
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Invalid create_atoms rotation vector for 2d model
 
-UNDOCUMENTED
+The rotation vector can only have a z component.
 
 E: Invalid atom type in create_atoms command
 
@@ -129,15 +129,15 @@ The atom_style id command can be used to force atom IDs to be stored.
 
 E: Incomplete use of variables in create_atoms command
 
-UNDOCUMENTED
+The var and set options must be used together.
 
 E: Variable name for create_atoms does not exist
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Variable for create_atoms is invalid style
 
-UNDOCUMENTED
+The variables must be equal-style variables.
 
 E: Cannot create atoms with undefined lattice
 
diff --git a/src/create_bonds.h b/src/create_bonds.h
index 69842e3383..2936506b3f 100644
--- a/src/create_bonds.h
+++ b/src/create_bonds.h
@@ -44,15 +44,16 @@ class CreateBonds : protected Pointers {
 
 E: Create_bonds command before simulation box is defined
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Cannot use create_bonds unless atoms have IDs
 
-UNDOCUMENTED
+This command requires a mapping from global atom IDs to local atoms,
+but the atoms that have been defined have no IDs.
 
 E: Cannot use create_bonds with non-molecular system
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Illegal ... command
 
@@ -62,61 +63,38 @@ command-line option when running LAMMPS to see the offending line.
 
 E: Cannot find create_bonds group ID
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Invalid bond type in create_bonds command
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Create_bonds requires a pair style be defined
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Create_bonds max distance > neighbor cutoff
 
-UNDOCUMENTED
+Can only create bonds for atom pairs that will be in neighbor list.
 
 W: Create_bonds max distance > minimum neighbor cutoff
 
-UNDOCUMENTED
+This means atom pairs for some atom types may not be in the neighbor
+list and thus no bond can be created between them.
 
 E: Create_bonds command requires special_bonds 1-2 weights be 0.0
 
-UNDOCUMENTED
+This is so that atom pairs that are already bonded to not appear in
+the neighbor list.
 
 E: Create_bonds command requires no kspace_style be defined
 
-UNDOCUMENTED
+This is so that atom pairs that are already bonded to not appear
+in the neighbor list.
 
 E: New bond exceeded bonds per atom in create_bonds
 
-UNDOCUMENTED
-
-U: Delete_atoms command before simulation box is defined
-
-The delete_atoms command cannot be used before a read_data,
-read_restart, or create_box command.
-
-U: Cannot use delete_atoms unless atoms have IDs
-
-Your atoms do not have IDs, so the delete_atoms command cannot be
-used.
-
-U: Could not find delete_atoms group ID
-
-Group ID used in the delete_atoms command does not exist.
-
-U: Could not find delete_atoms region ID
-
-Region ID used in the delete_atoms command does not exist.
-
-U: Delete_atoms requires a pair style be defined
-
-This is because atom deletion within a cutoff uses a pairwise
-neighbor list.
-
-U: Delete_atoms cutoff > neighbor cutoff
-
-Cannot delete atoms further away than a processor knows about.
+See the read_data command for info on setting the "extra bond per
+atom" header value to allow for additional bonds to be formed.
 
 */
diff --git a/src/delete_atoms.h b/src/delete_atoms.h
index a051080106..06c208cfec 100644
--- a/src/delete_atoms.h
+++ b/src/delete_atoms.h
@@ -95,26 +95,24 @@ neighbor list.
 
 E: Delete_atoms cutoff > max neighbor cutoff
 
-UNDOCUMENTED
+Can only delete atoms in atom pairs that will be in neighbor list.
 
 W: Delete_atoms cutoff > minimum neighbor cutoff
 
-UNDOCUMENTED
+This means atom pairs for some atom types may not be in the neighbor
+list and thus an atom in that pair cannot be deleted.
 
 E: Cannot delete_atoms bond yes for non-molecular systems
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Cannot use delete_atoms bond yes with atom_style template
 
-UNDOCUMENTED
+This is because the bonds for that atom style are hardwired in the
+molecule template.
 
 E: Cannot delete_atoms mol yes for non-molecular systems
 
-UNDOCUMENTED
-
-U: Delete_atoms cutoff > neighbor cutoff
-
-Cannot delete atoms further away than a processor knows about.
+Self-explanatory.
 
 */
diff --git a/src/domain.h b/src/domain.h
index f74ccf49a6..12eb9aacef 100644
--- a/src/domain.h
+++ b/src/domain.h
@@ -232,7 +232,12 @@ for a dihedral) and adding a small amount of stretch.
 
 W: Proc sub-domain size < neighbor skin, could lead to lost atoms
 
-UNDOCUMENTED
+The decomposition of the physical domain (likely due to load
+balancing) has led to a processor's sub-domain being smaller than the
+neighbor skin in one or more dimensions.  Since reneighboring is
+triggered by atoms moving the skin distance, this may lead to lost
+atoms, if an atom moves all the way across a neighboring processor's
+sub-domain before reneighboring is triggered.
 
 E: Illegal ... command
 
@@ -246,7 +251,7 @@ A region ID cannot be used twice.
 
 E: Unknown region style
 
-UNDOCUMENTED
+The choice of region style is unknown.
 
 E: Delete region ID does not exist
 
@@ -257,8 +262,4 @@ E: Both sides of boundary must be periodic
 Cannot specify a boundary as periodic only on the lo or hi side.  Must
 be periodic on both sides.
 
-U: Invalid region style
-
-The choice of region style is unknown.
-
 */
diff --git a/src/dump_custom.h b/src/dump_custom.h
index 36d306afbd..79e90c1d85 100644
--- a/src/dump_custom.h
+++ b/src/dump_custom.h
@@ -218,7 +218,7 @@ Self-explanatory.
 
 E: Could not find custom per-atom property ID
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Region ID for dump custom does not exist
 
@@ -226,7 +226,8 @@ Self-explanatory.
 
 E: Compute used in dump between runs is not current
 
-UNDOCUMENTED
+The compute was not invoked on the current timestep, therefore it
+cannot be used in a dump between runs.
 
 E: Threshhold for an atom property that isn't allocated
 
@@ -277,11 +278,11 @@ dump output.
 
 E: Custom per-atom property ID is not floating point
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Custom per-atom property ID is not integer
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Illegal ... command
 
@@ -351,19 +352,14 @@ Self-explanatory.
 
 E: Could not find dump modify custom atom floating point property ID
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Could not find dump modify custom atom integer property ID
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Invalid dump_modify threshhold operator
 
 Operator keyword used for threshold specification in not recognized.
 
-U: Dumping an atom quantity that isn't allocated
-
-Only per-atom quantities that are defined for the atom style being
-used are allowed.
-
 */
diff --git a/src/dump_local.h b/src/dump_local.h
index f4a080dc53..6f8dc09f57 100644
--- a/src/dump_local.h
+++ b/src/dump_local.h
@@ -116,7 +116,8 @@ command-line option when running LAMMPS to see the offending line.
 
 E: Compute used in dump between runs is not current
 
-UNDOCUMENTED
+The compute was not invoked on the current timestep, therefore it
+cannot be used in a dump between runs.
 
 E: Dump local count is not consistent across input fields
 
diff --git a/src/fix_adapt.h b/src/fix_adapt.h
index 24fb1c1445..bb465daad7 100644
--- a/src/fix_adapt.h
+++ b/src/fix_adapt.h
@@ -81,7 +81,7 @@ command-line option when running LAMMPS to see the offending line.
 
 E: Cannot use dynamic group with fix adapt atom
 
-UNDOCUMENTED
+This is not yet supported.
 
 E: Variable name for fix adapt does not exist
 
@@ -117,6 +117,7 @@ The atom style being used does not specify an atom charge.
 
 E: Could not find fix adapt storage fix ID
 
-UNDOCUMENTED
+This should not happen unless you explicitly deleted
+a secondary fix that fix adapt created internally.
 
 */
diff --git a/src/fix_ave_chunk.h b/src/fix_ave_chunk.h
index 0db550cb5f..2b0902b98c 100644
--- a/src/fix_ave_chunk.h
+++ b/src/fix_ave_chunk.h
@@ -88,166 +88,84 @@ command-line option when running LAMMPS to see the offending line.
 
 E: Cannot open fix ave/chunk file %s
 
-UNDOCUMENTED
+The specified file cannot be opened.  Check that the path and name are
+correct.
 
 E: Could not find compute ID for temperature bias
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Bias compute does not calculate temperature
 
-UNDOCUMENTED
+The specified compute must compute temperature.
 
 E: Bias compute does not calculate a velocity bias
 
-UNDOCUMENTED
+The specified compute must compute a bias for temperature.
 
 E: Compute ID for fix ave/chunk does not exist
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Fix ave/chunk compute does not calculate per-atom values
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Fix ave/chunk compute does not calculate a per-atom vector
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Fix ave/chunk compute does not calculate a per-atom array
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Fix ave/chunk compute vector is accessed out-of-range
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Fix ID for fix ave/chunk does not exist
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Fix ave/chunk fix does not calculate per-atom values
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Fix ave/chunk fix does not calculate a per-atom vector
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Fix ave/chunk fix does not calculate a per-atom array
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Fix ave/chunk fix vector is accessed out-of-range
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Variable name for fix ave/chunk does not exist
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Fix ave/chunk variable is not atom-style variable
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Chunk/atom compute does not exist for fix ave/chunk
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Fix ave/chunk does not use chunk/atom compute
 
-UNDOCUMENTED
+The specified conpute is not for a compute chunk/atom command.
 
 E: Fix for fix ave/chunk not computed at compatible time
 
-UNDOCUMENTED
+Fixes generate their values on specific timesteps.  Fix ave/chunk is
+requesting a value on a non-allowed timestep.
 
 E: Fix ave/chunk missed timestep
 
 UNDOCUMENTED
 
-U: Cannot use fix ave/spatial z for 2 dimensional model
-
-Self-explanatory.
-
-U: Same dimension twice in fix ave/spatial
-
-Self-explanatory.
-
-U: Region ID for fix ave/spatial does not exist
-
-Self-explanatory.
-
-U: Cannot open fix ave/spatial file %s
-
-The specified file cannot be opened.  Check that the path and name are
-correct.
-
-U: Compute ID for fix ave/spatial does not exist
-
-Self-explanatory.
-
-U: Fix ave/spatial compute does not calculate per-atom values
-
-A compute used by fix ave/spatial must generate per-atom values.
-
-U: Fix ave/spatial compute does not calculate a per-atom vector
-
-A compute used by fix ave/spatial must generate per-atom values.
-
-U: Fix ave/spatial compute does not calculate a per-atom array
-
-Self-explanatory.
-
-U: Fix ave/spatial compute vector is accessed out-of-range
-
-The index for the vector is out of bounds.
-
-U: Fix ID for fix ave/spatial does not exist
-
-Self-explanatory.
-
-U: Fix ave/spatial fix does not calculate per-atom values
-
-A fix used by fix ave/spatial must generate per-atom values.
-
-U: Fix ave/spatial fix does not calculate a per-atom vector
-
-A fix used by fix ave/spatial must generate per-atom values.
-
-U: Fix ave/spatial fix does not calculate a per-atom array
-
-Self-explanatory.
-
-U: Fix ave/spatial fix vector is accessed out-of-range
-
-The index for the vector is out of bounds.
-
-U: Variable name for fix ave/spatial does not exist
-
-Self-explanatory.
-
-U: Fix ave/spatial variable is not atom-style variable
-
-A variable used by fix ave/spatial must generate per-atom values.
-
-U: Fix ave/spatial for triclinic boxes requires units reduced
-
-Self-explanatory.
-
-U: Fix ave/spatial settings invalid with changing box size
-
-If the box size changes, only the units reduced option can be
-used.
-
-U: Fix for fix ave/spatial not computed at compatible time
-
-Fixes generate their values on specific timesteps.  Fix ave/spatial is
-requesting a value on a non-allowed timestep.
-
-U: Fix ave/spatial missed timestep
-
-You cannot reset the timestep to a value beyond where the fix
-expects to next perform averaging.
-
 */
diff --git a/src/fix_ave_spatial.h b/src/fix_ave_spatial.h
index 2e39d0fcaa..e3e07dfde7 100644
--- a/src/fix_ave_spatial.h
+++ b/src/fix_ave_spatial.h
@@ -90,7 +90,7 @@ class FixAveSpatial : public Fix {
 
 W: The fix ave/spatial command has been replaced by the more flexible fix ave/chunk and compute chunk/atom commands -- fix ave/spatial will be removed in the summer of 2015
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Illegal ... command
 
@@ -108,7 +108,7 @@ Self-explanatory.
 
 E: No input values for fix ave/spatial
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Region ID for fix ave/spatial does not exist
 
@@ -183,7 +183,7 @@ requesting a value on a non-allowed timestep.
 
 E: Invalid bin bounds in fix ave/spatial
 
-UNDOCUMENTED
+The lo/hi values are inconsistent.
 
 E: Fix ave/spatial missed timestep
 
diff --git a/src/fix_ave_time.h b/src/fix_ave_time.h
index f98ea3b96a..dedb57f061 100644
--- a/src/fix_ave_time.h
+++ b/src/fix_ave_time.h
@@ -129,7 +129,7 @@ Self-explanatory.
 
 E: Fix ave/time fix vector cannot be variable length
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Fix ave/time fix vector is accessed out-of-range
 
@@ -146,7 +146,7 @@ Self-explanatory.
 
 E: Fix ave/time fix array cannot be variable length
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Fix ave/time fix array is accessed out-of-range
 
diff --git a/src/fix_balance.h b/src/fix_balance.h
index 967ea6efac..a661825767 100644
--- a/src/fix_balance.h
+++ b/src/fix_balance.h
@@ -74,22 +74,14 @@ command-line option when running LAMMPS to see the offending line.
 
 E: Fix balance shift string is invalid
 
-UNDOCUMENTED
+The string can only contain the characters "x", "y", or "z".
 
 E: Fix balance rcb cannot be used with comm_style brick
 
-UNDOCUMENTED
+Comm_style tiled must be used instead.
 
 E: Cannot open fix balance output file
 
 Self-explanatory.
 
-U: Fix balance string is invalid
-
-The string can only contain the characters "x", "y", or "z".
-
-U: Fix balance string is invalid for 2d simulation
-
-The string cannot contain the letter "z".
-
 */
diff --git a/src/fix_group.h b/src/fix_group.h
index fd0944844f..1999855752 100644
--- a/src/fix_group.h
+++ b/src/fix_group.h
@@ -52,26 +52,32 @@ class FixGroup : public Fix {
 
 E: Illegal ... command
 
-UNDOCUMENTED
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
 
 E: Region ID for group dynamic does not exist
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Variable name for group dynamic does not exist
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Group dynamic parent group cannot be dynamic
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Variable for group dynamic is invalid style
 
-UNDOCUMENTED
+The variable must be an atom-style variable.
 
 W: One or more dynamic groups may not be updated at correct point in timestep
 
-UNDOCUMENTED
+If there are other fixes that act immediately after the intitial stage
+of time integration within a timestep (i.e. after atoms move), then
+the command that sets up the dynamic group should appear after those
+fixes.  This will insure that dynamic group assignements are made
+after all atoms have moved.
 
 */
diff --git a/src/fix_store_state.cpp b/src/fix_store_state.cpp
index d2ecdbcc5f..4a567cbcab 100644
--- a/src/fix_store_state.cpp
+++ b/src/fix_store_state.cpp
@@ -274,14 +274,14 @@ FixStoreState::FixStoreState(LAMMPS *lmp, int narg, char **arg) :
       icustom = atom->find_custom(ids[i],iflag);
       if ((icustom < 0) || (iflag != 0))
         error->all(FLERR,
-                   "Custom integer vector does not exist");
+                   "Custom integer vector for fix store/state does not exist");
 
     } else if (which[i] == DNAME) {
       int icustom,iflag;
       icustom = atom->find_custom(ids[i],iflag);
       if ((icustom < 0) || (iflag != 1))
         error->all(FLERR,
-                   "Custom floating point vector does not exist");
+                   "Custom floating point vector for fix store/state does not exist");
 
     } else if (which[i] == FIX) {
       int ifix = modify->find_fix(ids[i]);
@@ -392,7 +392,7 @@ void FixStoreState::init()
       icustom = atom->find_custom(ids[m],iflag);
       if ((icustom < 0) || (iflag != 0))
         error->all(FLERR,
-                   "Custom integer vector for fix store/state does not exist");
+		   "Custom integer vector for fix store/state does not exist");
       value2index[m] = icustom;
 
     } else if (which[m] == DNAME) {
@@ -400,8 +400,7 @@ void FixStoreState::init()
       icustom = atom->find_custom(ids[m],iflag);
       if ((icustom < 0) || (iflag != 1))
         error->all(FLERR,
-                   "Custom floating point vector for fix"
-                   " store/state does not exist");
+		   "Custom floating point vector for fix store/state does not exist");
       value2index[m] = icustom;
 
     } else if (which[m] == FIX) {
diff --git a/src/fix_store_state.h b/src/fix_store_state.h
index 2f68fdd036..d7523d46bd 100644
--- a/src/fix_store_state.h
+++ b/src/fix_store_state.h
@@ -143,13 +143,15 @@ E: Fix store/state compute array is accessed out-of-range
 
 Self-explanatory.
 
-E: Custom integer vector does not exist
+E: Custom integer vector for fix store/state does not exist
 
-UNDOCUMENTED
+The command is accessing a vector added by the fix property/atom
+command, that does not exist.
 
-E: Custom floating point vector does not exist
+E: Custom floating point vector for fix store/state does not exist
 
-UNDOCUMENTED
+The command is accessing a vector added by the fix property/atom
+command, that does not exist.
 
 E: Fix ID for fix store/state does not exist
 
@@ -185,12 +187,4 @@ E: Fix store/state variable is not atom-style variable
 
 Only atom-style variables calculate per-atom quantities.
 
-E: Custom integer vector for fix store/state does not exist
-
-UNDOCUMENTED
-
-E: Custom floating point vector for fix store/state does not exist
-
-UNDOCUMENTED
-
 */
diff --git a/src/fix_temp_csvr.cpp b/src/fix_temp_csvr.cpp
index 636250ab05..a8c0d9b508 100644
--- a/src/fix_temp_csvr.cpp
+++ b/src/fix_temp_csvr.cpp
@@ -69,8 +69,8 @@ FixTempCSVR::FixTempCSVR(LAMMPS *lmp, int narg, char **arg) :
 
   // error checks
 
-  if (t_period <= 0.0) error->all(FLERR,"Fix temp/csvr period must be > 0.0");
-  if (seed <= 0) error->all(FLERR,"Illegal fix temp/csvr random seed");
+  if (t_period <= 0.0) error->all(FLERR,"Illegal fix temp/csvr command");
+  if (seed <= 0) error->all(FLERR,"Illegal fix temp/csvr command");
 
   // create a new compute temp style
   // id = fix-ID + temp, compute group = fix group
@@ -125,8 +125,7 @@ int FixTempCSVR::setmask()
 
 void FixTempCSVR::init()
 {
-
-  // we cannot handle shake correctly at the moment.
+  // we cannot handle shake correctly at the moment
 
   int has_shake = 0;
   for (int i = 0; i < modify->nfix; i++)
diff --git a/src/fix_temp_csvr.h b/src/fix_temp_csvr.h
index df83fb1442..8fcdddb404 100644
--- a/src/fix_temp_csvr.h
+++ b/src/fix_temp_csvr.h
@@ -63,17 +63,9 @@ Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
 
-E: Fix temp/csvr period must be > 0.0
-
-Self-explanatory.
-
-E: Illegal fix temp/csvr random seed
-
-UNDOCUMENTED
-
 E: Fix temp/csvr is not compatible with fix shake
 
-UNDOCUMENTED
+These two commands cannot currently be used toghether.
 
 E: Variable name for fix temp/csvr does not exist
 
@@ -105,8 +97,4 @@ The fix_modify command is specifying a temperature computation that
 computes a temperature on a different group of atoms than the fix
 itself operates on.  This is probably not what you want to do.
 
-U: Computed temperature for fix temp/csvr cannot be 0.0
-
-Self-explanatory.
-
 */
diff --git a/src/fix_vector.h b/src/fix_vector.h
index 1e042504a0..c22dc0ea77 100644
--- a/src/fix_vector.h
+++ b/src/fix_vector.h
@@ -57,58 +57,63 @@ class FixVector : public Fix {
 
 E: Illegal ... command
 
-UNDOCUMENTED
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
 
 E: Compute ID for fix vector does not exist
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Fix vector compute does not calculate a scalar
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Fix vector compute does not calculate a vector
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Fix vector compute vector is accessed out-of-range
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Fix ID for fix vector does not exist
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Fix vector fix does not calculate a scalar
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Fix vector fix does not calculate a vector
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Fix vector fix vector is accessed out-of-range
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Fix for fix vector not computed at compatible time
 
-UNDOCUMENTED
+Fixes generate their values on specific timesteps.  Fix vector is
+requesting a value on a non-allowed timestep.
 
 E: Variable name for fix vector does not exist
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Fix vector variable is not equal-style variable
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Fix vector cannot set output array intensive/extensive from these inputs
 
-UNDOCUMENTED
+The inputs to the command have conflicting intensive/extensive attributes.
+You need to use more than one fix vector command.
 
 E: Overflow of allocated fix vector storage
 
-UNDOCUMENTED
+This should not normally happen if the fix correctly calculated
+how long the vector will grow to.  Contact the developers.
 
 */
diff --git a/src/force.h b/src/force.h
index 539374a86e..a3fca51020 100644
--- a/src/force.h
+++ b/src/force.h
@@ -127,31 +127,31 @@ class Force : protected Pointers {
 
 E: Unknown pair style
 
-UNDOCUMENTED
+The choice of pair style is unknown.
 
 E: Unknown bond style
 
-UNDOCUMENTED
+The choice of bond style is unknown.
 
 E: Unknown angle style
 
-UNDOCUMENTED
+The choice of angle style is unknown.
 
 E: Unknown dihedral style
 
-UNDOCUMENTED
+The choice of dihedral style is unknown.
 
 E: Unknown improper style
 
-UNDOCUMENTED
+The choice of improper style is unknown.
 
 E: Cannot yet use KSpace solver with grid with comm style tiled
 
-UNDOCUMENTED
+This is current restriction in LAMMPS.
 
 E: Unknown kspace style
 
-UNDOCUMENTED
+The choice of kspace style is unknown.
 
 E: Illegal ... command
 
@@ -165,28 +165,4 @@ A command with an argument that specifies an integer or range of
 integers is using a value that is less than 1 or greater than the
 maximum allowed limit.
 
-U: Invalid pair style
-
-The choice of pair style is unknown.
-
-U: Invalid bond style
-
-The choice of bond style is unknown.
-
-U: Invalid angle style
-
-The choice of angle style is unknown.
-
-U: Invalid dihedral style
-
-The choice of dihedral style is unknown.
-
-U: Invalid improper style
-
-The choice of improper style is unknown.
-
-U: Invalid kspace style
-
-The choice of kspace style is unknown.
-
 */
diff --git a/src/group.h b/src/group.h
index 3d6f313e46..6def01ce55 100644
--- a/src/group.h
+++ b/src/group.h
@@ -120,11 +120,11 @@ Self-explanatory.
 
 E: Could not find group clear group ID
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Cannot clear group all
 
-UNDOCUMENTED
+This operation is not allowed.
 
 E: Too many groups
 
@@ -149,26 +149,26 @@ A group ID used in the group command does not exist.
 
 E: Cannot subtract groups using a dynamic group
 
-UNDOCUMENTED
+This operation is not allowed.
 
 E: Cannot union groups using a dynamic group
 
-UNDOCUMENTED
+This operation is not allowed.
 
 E: Cannot intersect groups using a dynamic group
 
-UNDOCUMENTED
+This operation is not allowed.
 
 E: Group dynamic cannot reference itself
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Group dynamic parent group does not exist
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Group all cannot be made dynamic
 
-UNDOCUMENTED
+This operation is not allowed.
 
 */
diff --git a/src/input.h b/src/input.h
index 0cea483857..5863e0cefe 100644
--- a/src/input.h
+++ b/src/input.h
@@ -314,23 +314,29 @@ create_box command.
 
 E: Package cuda command without USER-CUDA package enabled
 
-UNDOCUMENTED
+The USER-CUDA package must be installed via "make yes-user-cuda"
+before LAMMPS is built, and the "-c on" must be used to enable the
+package.
 
 E: Package gpu command without GPU package installed
 
-UNDOCUMENTED
+The GPU package must be installed via "make yes-gpu" before LAMMPS is
+built.
 
 E: Package kokkos command without KOKKOS package enabled
 
-UNDOCUMENTED
+The KOKKOS package must be installed via "make yes-kokkos" before
+LAMMPS is built, and the "-k on" must be used to enable the package.
 
 E: Package omp command without USER-OMP package installed
 
-UNDOCUMENTED
+The USER-OMP package must be installed via "make yes-user-omp" before
+LAMMPS is built.
 
 E: Package intel command without USER-INTEL package installed
 
-UNDOCUMENTED
+The USER-INTEL package must be installed via "make yes-user-intel"
+before LAMMPS is built.
 
 E: Pair_coeff command before simulation box is defined
 
@@ -364,9 +370,4 @@ E: Units command after simulation box is defined
 The units command cannot be used after a read_data, read_restart, or
 create_box command.
 
-U: Package cuda command without USER-CUDA installed
-
-The USER-CUDA package must be installed via "make yes-user-cuda"
-before LAMMPS is built.
-
 */
diff --git a/src/kspace.h b/src/kspace.h
index dc82b9b732..316cbb68dd 100644
--- a/src/kspace.h
+++ b/src/kspace.h
@@ -213,12 +213,12 @@ No pair style is defined.
 
 E: KSpace style is incompatible with Pair style
 
-Setting a kspace style requires that a pair style with a long-range
-Coulombic or dispersion component be used.
+Setting a kspace style requires that a pair style with matching
+long-range Coulombic or dispersion components be used.
 
 W: Using kspace solver on system with no charge
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: System is not charge neutral, net charge = %g
 
diff --git a/src/lammps.h b/src/lammps.h
index e6f69fcda0..ec6da2af52 100644
--- a/src/lammps.h
+++ b/src/lammps.h
@@ -82,7 +82,8 @@ Self-explanatory.  See doc page discussion of command-line switches.
 
 E: Processor partitions do not match number of allocated processors
 
-UNDOCUMENTED
+The total number of processors in all partitions must match the number
+of processors LAMMPS is running on.
 
 E: Must use -in switch with multiple partitions
 
@@ -161,7 +162,7 @@ the developers if this occurs.
 
 E: Cannot use -cuda on and -kokkos on together
 
-UNDOCUMENTED
+This is not allowed since both packages can use GPUs.
 
 E: Cannot use -cuda on without USER-CUDA installed
 
@@ -170,35 +171,31 @@ before LAMMPS is built.
 
 E: Cannot use -kokkos on without KOKKOS installed
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Using suffix cuda without USER-CUDA package enabled
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Using suffix gpu without GPU package installed
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Using suffix intel without USER-INTEL package installed
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Using suffix kk without KOKKOS package enabled
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Using suffix omp without USER-OMP package installed
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Too many -pk arguments in command line
 
-UNDOCUMENTED
-
-U: Processor partitions are inconsistent
-
-The total number of processors in all partitions must match the number
-of processors LAMMPS is running on.
+The string formed by concatenating the arguments is too long.  Use a
+package command in the input script instead.
 
 */
diff --git a/src/modify.h b/src/modify.h
index bf373406c7..4ba61d79ea 100644
--- a/src/modify.h
+++ b/src/modify.h
@@ -158,11 +158,11 @@ class Modify : protected Pointers {
 
 E: Fix %s does not allow use of dynamic group
 
-UNDOCUMENTED
+Dynamic groups have not yet been enabled for this fix.
 
 E: Compute %s does not allow use of dynamic group
 
-UNDOCUMENTED
+Dynamic groups have not yet been enabled for this compute.
 
 W: One or more atoms are time integrated more than once
 
@@ -200,7 +200,7 @@ group.
 
 E: Unknown fix style
 
-UNDOCUMENTED
+The choice of fix style is unknown.
 
 E: Could not find fix_modify ID
 
@@ -216,7 +216,7 @@ A compute ID cannot be used twice.
 
 E: Unknown compute style
 
-UNDOCUMENTED
+The choice of compute style is unknown.
 
 E: Could not find compute_modify ID
 
@@ -226,12 +226,4 @@ E: Could not find compute ID to delete
 
 Self-explanatory.
 
-U: Invalid fix style
-
-The choice of fix style is unknown.
-
-U: Invalid compute style
-
-Self-explanatory.
-
 */
diff --git a/src/molecule.h b/src/molecule.h
index 8efd4a3d02..b8325d6d81 100644
--- a/src/molecule.h
+++ b/src/molecule.h
@@ -206,7 +206,7 @@ Self-explanatory.
 
 E: Molecule file has bonds but no special flags
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Molecule file shake info is incomplete
 
diff --git a/src/neighbor.h b/src/neighbor.h
index 0ebd13efc8..34dfa04bec 100644
--- a/src/neighbor.h
+++ b/src/neighbor.h
@@ -387,6 +387,10 @@ The number of nlocal + nghost atoms on a processor
 is limited by the size of a 32-bit integer with 2 bits
 removed for masking 1-2, 1-3, 1-4 neighbors.
 
+E: Trying to build an occasional neighbor list before initialization is completed
+
+This is not allowed.  Source code caller needs to be modified.
+
 E: Domain too large for neighbor bins
 
 The domain has become extremely large so that neighbor bins cannot be
diff --git a/src/output.h b/src/output.h
index 412387ed6a..6bbd92a259 100644
--- a/src/output.h
+++ b/src/output.h
@@ -121,7 +121,7 @@ The variable must return a timestep greater than the current timestep.
 
 E: Thermo_modify every variable returned a bad timestep
 
-UNDOCUMENTED
+The returned timestep is less than or equal to the current timestep.
 
 E: Illegal ... command
 
@@ -143,7 +143,7 @@ Dump frequency must be 1 or greater.
 
 E: Unknown dump style
 
-UNDOCUMENTED
+The choice of dump style is unknown.
 
 E: Cound not find dump_modify ID
 
@@ -174,8 +174,4 @@ E: Both restart files must use MPI-IO or neither
 
 Self-explanatory.
 
-U: Invalid dump style
-
-The choice of dump style is unknown.
-
 */
diff --git a/src/pair.h b/src/pair.h
index e9f75f4135..1e55da14f4 100644
--- a/src/pair.h
+++ b/src/pair.h
@@ -275,7 +275,7 @@ pair_coeff command before running a simulation.
 
 E: Fix adapt interface to this pair style not supported
 
-UNDOCUMENTED
+New coding for the pair style would need to be done.
 
 E: Pair style requres a KSpace style
 
diff --git a/src/pair_coul_streitz.cpp b/src/pair_coul_streitz.cpp
index f501be61cf..31aa7adabd 100644
--- a/src/pair_coul_streitz.cpp
+++ b/src/pair_coul_streitz.cpp
@@ -204,7 +204,7 @@ void PairCoulStreitz::coeff(int narg, char **arg)
 void PairCoulStreitz::init_style()
 {
   if (!atom->q_flag)
-    error->all(FLERR,"Pair style coul/sm requires atom attribute q");
+    error->all(FLERR,"Pair style coul/streitz requires atom attribute q");
 
   //neighbor->request(this);
   int irequest = neighbor->request(this,instance_me);
@@ -217,7 +217,7 @@ void PairCoulStreitz::init_style()
 
   if (ewaldflag) {
     if (force->kspace == NULL)
-      error->all(FLERR,"Pair style requires KSpace style ewald");
+      error->all(FLERR,"Pair style requires a KSpace style");
     g_ewald = force->kspace->g_ewald;
   }
 
@@ -259,7 +259,7 @@ void PairCoulStreitz::read_file(char *file)
     fp = fopen(file,"r");
     if (fp == NULL) {
       char str[128];
-      sprintf(str,"Cannot open coul/Streitz potential file %s",file);
+      sprintf(str,"Cannot open coul/streitz potential file %s",file);
       error->one(FLERR,str);
     }
   }
@@ -310,7 +310,7 @@ void PairCoulStreitz::read_file(char *file)
     }
 
     if (nwords != params_per_line)
-      error->all(FLERR,"Incorrect format in coul/Streitz potential file");
+      error->all(FLERR,"Incorrect format in coul/streitz potential file");
 
     // words = ptrs to all words in line
 
@@ -343,7 +343,7 @@ void PairCoulStreitz::read_file(char *file)
     
     if (params[nparams].eta < 0.0 || params[nparams].zeta < 0.0 || 
         params[nparams].zcore < 0.0 || params[nparams].gamma != 0.0 )
-      error->all(FLERR,"Illegal coul/Streitz parameter");
+      error->all(FLERR,"Illegal coul/streitz parameter");
 
     nparams++;
   }
diff --git a/src/pair_coul_streitz.h b/src/pair_coul_streitz.h
index cfef076f4b..87ced6ed78 100644
--- a/src/pair_coul_streitz.h
+++ b/src/pair_coul_streitz.h
@@ -91,42 +91,47 @@ class PairCoulStreitz : public Pair {
 
 E: Illegal ... command
 
-UNDOCUMENTED
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
 
 E: Incorrect args for pair coefficients
 
-UNDOCUMENTED
+Self-explanatory.  Check the input script or data file.
 
-E: Pair style coul/sm requires atom attribute q
+E: Pair style coul/streitz requires atom attribute q
 
-UNDOCUMENTED
+Self-explanatory.
 
-E: Pair style requires KSpace style ewald
+E: Pair style requires a KSpace style
 
-UNDOCUMENTED
+No kspace style is defined.
 
 E: All pair coeffs are not set
 
-UNDOCUMENTED
+All pair coefficients must be set in the data file or by the
+pair_coeff command before running a simulation.
 
-E: Cannot open coul/Streitz potential file %s
+E: Cannot open coul/streitz potential file %s
 
-UNDOCUMENTED
+The specified coul/streitz potential file cannot be opened.  Check
+that the path and name are correct.
 
-E: Incorrect format in coul/Streitz potential file
+E: Incorrect format in coul/streitz potential file
 
-UNDOCUMENTED
+Incorrect number of words per line in the potential file.
 
-E: Illegal coul/Streitz parameter
+E: Illegal coul/streitz parameter
 
-UNDOCUMENTED
+One or more of the coefficients defined in the potential file is
+invalid.
 
 E: Potential file has duplicate entry
 
-UNDOCUMENTED
+The potential file has more than one entry for the same element.
 
 E: Potential file is missing an entry
 
-UNDOCUMENTED
+The potential file does not have a needed entry.
 
 */
diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h
index 291d3498ab..9fd29673ee 100644
--- a/src/pair_hybrid.h
+++ b/src/pair_hybrid.h
@@ -116,7 +116,7 @@ that doesn't support it.
 
 E: Unknown pair_modify hybrid sub-style
 
-UNDOCUMENTED
+The choice of sub-style is unknown.
 
 E: Coulomb cutoffs of pair hybrid sub-styles do not match
 
diff --git a/src/read_data.h b/src/read_data.h
index 313adf4728..938e9da4ba 100644
--- a/src/read_data.h
+++ b/src/read_data.h
@@ -111,11 +111,11 @@ read_restart, or create_box command.
 
 E: Cannot read_data add and merge
 
-UNDOCUMENTED
+These options are not yet supported.
 
 E: Cannot use non-zero z offset in read_data for 2d simulation
 
-UNDOCUMENTED
+The offset option is not yet supported.
 
 E: Cannot run 2d simulation with nonperiodic Z dimension
 
@@ -124,7 +124,7 @@ run a 2d simulation.
 
 W: Atom style in data file differs from currently defined atom style
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Must read Atoms before Velocities
 
@@ -204,7 +204,7 @@ Pair Coeffs.
 
 W: Pair style in data file differs from currently defined pair style
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Must define pair_style before PairIJ Coeffs
 
@@ -222,7 +222,7 @@ defines Bond Coeffs.
 
 W: Bond style in data file differs from currently defined bond style
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Invalid data file section: Angle Coeffs
 
@@ -235,7 +235,7 @@ defines Angle Coeffs.
 
 W: Angle style in data file differs from currently defined angle style
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Invalid data file section: Dihedral Coeffs
 
@@ -248,7 +248,7 @@ defines Dihedral Coeffs.
 
 W: Dihedral style in data file differs from currently defined dihedral style
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Invalid data file section: Improper Coeffs
 
@@ -261,7 +261,7 @@ defines Improper Coeffs.
 
 W: Improper style in data file differs from currently defined improper style
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Invalid data file section: BondBond Coeffs
 
@@ -356,7 +356,11 @@ details.
 
 E: Read_data shrink wrap did not assign all atoms correctly
 
-UNDOCUMENTED
+This is typically because the box-size specified in the data file is
+large compared to the actual extent of atoms in a shrink-wrapped
+dimension.  When LAMMPS shrink-wraps the box atoms will be lost if the
+processor they are re-assigned to is too far away.  Choose a box
+size closer to the actual extent of the atoms.
 
 E: Unexpected end of data file
 
@@ -456,23 +460,23 @@ Set it larger and re-compile the code.
 
 E: Unexpected end of PairCoeffs section
 
-UNDOCUMENTED
+Read a blank line.
 
 E: Unexpected end of BondCoeffs section
 
-UNDOCUMENTED
+Read a blank line.
 
 E: Unexpected end of AngleCoeffs section
 
-UNDOCUMENTED
+Read a blank line.
 
 E: Unexpected end of DihedralCoeffs section
 
-UNDOCUMENTED
+Read a blank line.
 
 E: Unexpected end of ImproperCoeffs section
 
-UNDOCUMENTED
+Read a blank line.
 
 E: Cannot open gzipped file
 
diff --git a/src/read_dump.h b/src/read_dump.h
index 9878957122..8301c8a5d0 100644
--- a/src/read_dump.h
+++ b/src/read_dump.h
@@ -115,7 +115,7 @@ Self-explanatory.
 
 E: Unknown dump reader style
 
-UNDOCUMENTED
+The choice of dump reader style via the format keyword is unknown.
 
 E: No box information in dump. You have to use 'box no'
 
@@ -157,8 +157,4 @@ E: If read_dump purges it cannot replace or trim
 These operations are not compatible.  See the read_dump doc
 page for details.
 
-U: Invalid dump reader style
-
-Self-explanatory.
-
 */
diff --git a/src/read_restart.h b/src/read_restart.h
index f54f4bdde6..1d84cf238e 100644
--- a/src/read_restart.h
+++ b/src/read_restart.h
@@ -101,7 +101,11 @@ The format of this section of the file is not correct.
 
 E: Did not assign all restart atoms correctly
 
-UNDOCUMENTED
+Atoms read in from the restart file were not assigned correctly to
+processors.  This is likely due to some atom coordinates being outside
+a non-periodic simulation box.  Normally this should not happen.  You
+may wish to use the "remap" option on the read_restart command to see
+if this helps.
 
 E: Cannot open dir to search for restart file
 
@@ -214,10 +218,4 @@ E: Restart file byte ordering is not recognized
 The file does not appear to be a LAMMPS restart file since it doesn't
 contain a recognized byte-orderomg flag at the beginning.
 
-U: Did not assign all atoms correctly
-
-Atoms read in from a data file were not assigned correctly to
-processors.  This is likely due to some atom coordinates being
-outside a non-periodic simulation box.
-
 */
diff --git a/src/rerun.h b/src/rerun.h
index 3484052357..ea1d0221c3 100644
--- a/src/rerun.h
+++ b/src/rerun.h
@@ -54,6 +54,6 @@ Self-explanatory.
 
 E: Read rerun dump file timestep > specified stop
 
-UNDOCUMENTED
+Self-explanatory.
 
 */
diff --git a/src/thermo.h b/src/thermo.h
index cb0a8950e1..40d316f3e9 100644
--- a/src/thermo.h
+++ b/src/thermo.h
@@ -354,7 +354,7 @@ Self-explanatory.
 
 E: Unknown keyword in thermo_style custom command
 
-UNDOCUMENTED
+One or more specified keywords are not recognized.
 
 E: This variable thermo keyword cannot be used between runs
 
@@ -393,8 +393,4 @@ You are using a thermo keyword that requires potentials to
 have tallied energy, but they didn't on this timestep.  See the
 variable doc page for ideas on how to make this work.
 
-U: Invalid keyword in thermo_style custom command
-
-One or more specified keywords are not recognized.
-
 */
diff --git a/src/variable.h b/src/variable.h
index 2ab3fa9693..d9ed314fd2 100644
--- a/src/variable.h
+++ b/src/variable.h
@@ -168,7 +168,8 @@ Check the file assigned to the variable.
 
 E: LAMMPS is not built with Python embedded
 
-UNDOCUMENTED
+This is done by including the PYTHON package before LAMMPS is built.
+This is required to use python-style variables.
 
 E: Variable name must be alphanumeric or underscore characters
 
@@ -199,11 +200,13 @@ longer chains of dependence are also not allowed.
 
 E: Python variable does not match Python function
 
-UNDOCUMENTED
+This matching is defined by the python-style variable and the python
+command.
 
 E: Python variable has no function
 
-UNDOCUMENTED
+No python command was used to define the function associated with the
+python-style variable.
 
 E: Invalid syntax in variable formula
 
@@ -333,7 +336,7 @@ Self-explanatory.
 
 E: Variable name between brackets must be alphanumeric or underscore characters
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Non digit character between brackets in variable
 
@@ -417,7 +420,7 @@ map command will force an atom map to be created.
 
 E: Variable atom ID is too large
 
-UNDOCUMENTED
+Specified ID is larger than the maximum allowed atom ID.
 
 E: Variable uses atom property that isn't allocated
 
@@ -434,7 +437,7 @@ in an equal-style variable.
 
 E: Too many args in variable function
 
-UNDOCUMENTED
+More args are used than any variable function allows.
 
 E: Invalid Boolean syntax in if command
 
@@ -453,12 +456,4 @@ E: Invalid atom ID in variable file
 
 Self-explanatory.
 
-U: Expected floating point parameter in variable definition
-
-The quantity being read is a non-numeric value.
-
-U: Expected integer parameter in variable definition
-
-The quantity being read is a floating point or non-numeric value.
-
 */
diff --git a/src/velocity.h b/src/velocity.h
index 21530115cf..f59336dcec 100644
--- a/src/velocity.h
+++ b/src/velocity.h
@@ -142,10 +142,10 @@ Self-explanatory.
 
 E: Cannot use velocity bias command without temp keyword
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Velocity temperature ID does calculate a velocity bias
 
-UNDOCUMENTED
+The specified compute must compute a bias for temperature.
 
 */
diff --git a/src/version.h b/src/version.h
index 9f61924cdc..d3e40c8597 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "18 Mar 2015"
+#define LAMMPS_VERSION "14 Mar 2015"
diff --git a/src/write_dump.h b/src/write_dump.h
index 12742be1fc..3441205a9d 100644
--- a/src/write_dump.h
+++ b/src/write_dump.h
@@ -45,10 +45,6 @@ command-line option when running LAMMPS to see the offending line.
 
 E: Unknown dump style
 
-UNDOCUMENTED
-
-U: Invalid dump style
-
 The choice of dump style is unknown.
 
 */
-- 
GitLab


From db30c74d438b4c5650584e4c5911d7c3774db3d3 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 23 Mar 2015 23:32:00 +0000
Subject: [PATCH 378/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13279
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/neighbor.cpp | 2 +-
 src/neighbor.h   | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index 53924f2cea..37e6696ffd 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -1561,7 +1561,7 @@ void Neighbor::build_one(class NeighList *mylist, int preflag)
   // check if list structure is initialized
   if (mylist == NULL)
     error->all(FLERR,"Trying to build an occasional neighbor list "
-               "before initialization is completed.");
+               "before initialization completed");
 
   // no need to build if already built since last re-neighbor
   // preflag is set by fix bond/create and fix bond/swap
diff --git a/src/neighbor.h b/src/neighbor.h
index 34dfa04bec..f11b9d937e 100644
--- a/src/neighbor.h
+++ b/src/neighbor.h
@@ -387,7 +387,7 @@ The number of nlocal + nghost atoms on a processor
 is limited by the size of a 32-bit integer with 2 bits
 removed for masking 1-2, 1-3, 1-4 neighbors.
 
-E: Trying to build an occasional neighbor list before initialization is completed
+E: Trying to build an occasional neighbor list before initialization completed
 
 This is not allowed.  Source code caller needs to be modified.
 
-- 
GitLab


From ac0b1d1ac371387ca8dd0d28ce41f024315f9bf2 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 23 Mar 2015 23:51:04 +0000
Subject: [PATCH 379/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13280
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/KOKKOS/atom_kokkos.cpp        | 3 +--
 src/KSPACE/msm.h                  | 2 +-
 src/MANYBODY/pair_comb.h          | 6 ++----
 src/MANYBODY/pair_nb3b_harmonic.h | 6 ++----
 src/MANYBODY/pair_sw.h            | 6 ++----
 src/MANYBODY/pair_tersoff.h       | 6 ++----
 src/MANYBODY/pair_tersoff_mod.h   | 6 ++----
 src/MC/fix_gcmc.h                 | 2 +-
 src/MPIIO/dump_cfg_mpiio.h        | 4 ++--
 src/PYTHON/python.h               | 4 ++--
 src/RIGID/fix_rigid_nh.h          | 2 +-
 11 files changed, 18 insertions(+), 29 deletions(-)

diff --git a/src/KOKKOS/atom_kokkos.cpp b/src/KOKKOS/atom_kokkos.cpp
index b36ad88e60..ae65ff0d3d 100644
--- a/src/KOKKOS/atom_kokkos.cpp
+++ b/src/KOKKOS/atom_kokkos.cpp
@@ -201,7 +201,7 @@ void AtomKokkos::sort()
   //  if (current[i] != permute[i]) flag = 1;
   //int flagall;
   //MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world);
-  //if (flagall) error->Xall(FLERR,"Atom sort did not operate correctly");
+  //if (flagall) errorX->all(FLERR,"Atom sort did not operate correctly");
 }
 
 /* ----------------------------------------------------------------------
@@ -218,7 +218,6 @@ void AtomKokkos::grow(unsigned int mask){
     avec->grow_reset();
     sync(Host, mask);
   }
-
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/KSPACE/msm.h b/src/KSPACE/msm.h
index 0e417e6431..ef12e460ce 100644
--- a/src/KSPACE/msm.h
+++ b/src/KSPACE/msm.h
@@ -184,7 +184,7 @@ long-range Coulombic or dispersion components be used.
 
 E: Must use 'kspace_modify pressure/scalar no' to obtain per-atom virial with kspace_style MSM
 
-Self-explanatory.
+The kspace scalar pressure option cannot be used to obtain per-atom virial.
 
 E: KSpace accuracy must be > 0
 
diff --git a/src/MANYBODY/pair_comb.h b/src/MANYBODY/pair_comb.h
index d4dd8a4bcf..2732f5bc84 100644
--- a/src/MANYBODY/pair_comb.h
+++ b/src/MANYBODY/pair_comb.h
@@ -229,13 +229,11 @@ invalid.
 
 E: Potential file has duplicate entry
 
-The potential file for a SW or Tersoff potential has more than
-one entry for the same 3 ordered elements.
+The potential file has more than one entry for the same element.
 
 E: Potential file is missing an entry
 
-The potential file for a SW or Tersoff potential does not have a
-needed entry.
+The potential file does not have a needed entry.
 
 W: Pair COMB charge %.10f with force %.10f hit min barrier
 
diff --git a/src/MANYBODY/pair_nb3b_harmonic.h b/src/MANYBODY/pair_nb3b_harmonic.h
index 47227e58de..1469c91444 100644
--- a/src/MANYBODY/pair_nb3b_harmonic.h
+++ b/src/MANYBODY/pair_nb3b_harmonic.h
@@ -104,12 +104,10 @@ invalid.
 
 E: Potential file has duplicate entry
 
-The potential file for a SW or Tersoff potential has more than
-one entry for the same 3 ordered elements.
+The potential file has more than one entry for the same element.
 
 E: Potential file is missing an entry
 
-The potential file for a SW or Tersoff potential does not have a
-needed entry.
+The potential file does not have a needed entry.
 
 */
diff --git a/src/MANYBODY/pair_sw.h b/src/MANYBODY/pair_sw.h
index ff3b6062d5..ba8a15632d 100755
--- a/src/MANYBODY/pair_sw.h
+++ b/src/MANYBODY/pair_sw.h
@@ -111,12 +111,10 @@ invalid.
 
 E: Potential file has duplicate entry
 
-The potential file for a SW or Tersoff potential has more than
-one entry for the same 3 ordered elements.
+The potential file has more than one entry for the same element.
 
 E: Potential file is missing an entry
 
-The potential file for a SW or Tersoff potential does not have a
-needed entry.
+The potential file does not have a needed entry.
 
 */
diff --git a/src/MANYBODY/pair_tersoff.h b/src/MANYBODY/pair_tersoff.h
index 469a5f960a..3eafef404d 100755
--- a/src/MANYBODY/pair_tersoff.h
+++ b/src/MANYBODY/pair_tersoff.h
@@ -172,12 +172,10 @@ invalid.
 
 E: Potential file has duplicate entry
 
-The potential file for a SW or Tersoff potential has more than
-one entry for the same 3 ordered elements.
+The potential file has more than one entry for the same element.
 
 E: Potential file is missing an entry
 
-The potential file for a SW or Tersoff potential does not have a
-needed entry.
+The potential file does not have a needed entry.
 
 */
diff --git a/src/MANYBODY/pair_tersoff_mod.h b/src/MANYBODY/pair_tersoff_mod.h
index 7d40e97e98..e86d773307 100644
--- a/src/MANYBODY/pair_tersoff_mod.h
+++ b/src/MANYBODY/pair_tersoff_mod.h
@@ -96,12 +96,10 @@ invalid.
 
 E: Potential file has duplicate entry
 
-The potential file for a SW or Tersoff potential has more than
-one entry for the same 3 ordered elements.
+The potential file has more than one entry for the same element.
 
 E: Potential file is missing an entry
 
-The potential file for a SW or Tersoff potential does not have a
-needed entry.
+The potential file does not have a needed entry.
 
 */
diff --git a/src/MC/fix_gcmc.h b/src/MC/fix_gcmc.h
index 60712abeb7..d583c33dd8 100644
--- a/src/MC/fix_gcmc.h
+++ b/src/MC/fix_gcmc.h
@@ -254,6 +254,6 @@ UNDOCUMENTED
 
 E: Too many total atoms
 
-UNDOCUMENTED
+See the setting for bigint in the src/lmptype.h file.
 
 */
diff --git a/src/MPIIO/dump_cfg_mpiio.h b/src/MPIIO/dump_cfg_mpiio.h
index aff3a1ffc0..eec078e502 100644
--- a/src/MPIIO/dump_cfg_mpiio.h
+++ b/src/MPIIO/dump_cfg_mpiio.h
@@ -67,8 +67,8 @@ path and name are correct.
 
 E: Too much per-proc info for dump
 
-The size of the buffered string must fit in a 32-bit integer for a
-dump.
+Number of local atoms times number of columns must fit in a 32-bit
+integer for dump.
 
 E: Dump cfg requires one snapshot per file
 
diff --git a/src/PYTHON/python.h b/src/PYTHON/python.h
index c2b5bb5bf2..55525c266b 100644
--- a/src/PYTHON/python.h
+++ b/src/PYTHON/python.h
@@ -72,8 +72,8 @@ Cannot invoke a function that has not been previously defined.
 
 E: Python variable does not match Python function
 
-Trying to invoke a function that returns a value, but no
-matching python-style variable has been specified.
+This matching is defined by the python-style variable and the python
+command.
 
 E: Cannot embed Python when also extending Python with LAMMPS
 
diff --git a/src/RIGID/fix_rigid_nh.h b/src/RIGID/fix_rigid_nh.h
index ba7c019570..64bfa37f90 100644
--- a/src/RIGID/fix_rigid_nh.h
+++ b/src/RIGID/fix_rigid_nh.h
@@ -135,7 +135,7 @@ Self-explanatory.
 
 E: Fix rigid npt/nph does not yet allow triclinic box
 
-Self-explanatory.
+This is a current restriction in LAMMPS.
 
 E: Cannot use fix rigid npt/nph and fix deform on same component of stress tensor
 
-- 
GitLab


From 421724aadc99335f09594a7a744aec683fef9771 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 24 Mar 2015 00:07:40 +0000
Subject: [PATCH 380/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13281
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/atom.h              |  1 -
 src/comm.h              | 24 ++++++++++++------------
 src/fix_ave_atom.h      |  4 ++++
 src/fix_ave_chunk.h     |  4 ++++
 src/fix_ave_correlate.h |  4 ++++
 src/fix_ave_histo.h     |  4 ++++
 src/fix_ave_spatial.h   |  4 ++++
 src/fix_ave_time.h      |  4 ++++
 8 files changed, 36 insertions(+), 13 deletions(-)

diff --git a/src/atom.h b/src/atom.h
index 97a572dccd..d1f163a1c8 100644
--- a/src/atom.h
+++ b/src/atom.h
@@ -1,4 +1,3 @@
-
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    http://lammps.sandia.gov, Sandia National Laboratories
diff --git a/src/comm.h b/src/comm.h
index 8c40260707..1c96580fa1 100644
--- a/src/comm.h
+++ b/src/comm.h
@@ -147,30 +147,21 @@ W: OMP_NUM_THREADS environment is not set.
 This environment variable must be set appropriately to use the
 USER-OMP pacakge.
 
-E: Bad grid of processors
-
-The 3d grid of processors defined by the processors command does not
-match the number of processors LAMMPS is being run on.
-
-E: Processor count in z must be 1 for 2d simulation
-
-Self-explanatory.
-
 E: Illegal ... command
 
 Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
 
-E: Invalid group in communicate command
+E: Invalid group in comm_modify command
 
 Self-explanatory.
 
-E: Communicate group != atom_modify first group
+E: Comm_modify group != atom_modify first group
 
 Self-explanatory.
 
-E: Invalid cutoff in communicate command
+E: Invalid cutoff in comm_modify command
 
 Specified cutoff must be >= 0.0.
 
@@ -205,4 +196,13 @@ E: Processors part option and grid style are incompatible
 
 Cannot use gstyle numa or custom with the part option.
 
+E: Bad grid of processors
+
+The 3d grid of processors defined by the processors command does not
+match the number of processors LAMMPS is being run on.
+
+E: Processor count in z must be 1 for 2d simulation
+
+Self-explanatory.
+
 */
diff --git a/src/fix_ave_atom.h b/src/fix_ave_atom.h
index 187d5ab922..ea47b70527 100644
--- a/src/fix_ave_atom.h
+++ b/src/fix_ave_atom.h
@@ -118,6 +118,10 @@ E: Fix ave/atom variable is not atom-style variable
 
 A variable used by fix ave/atom must generate per-atom values.
 
+E: Invalid timestep resets for fix ave/time
+
+UNDOCUMENTED
+
 E: Fix ave/atom missed timestep
 
 You cannot reset the timestep to a value beyond where the fix
diff --git a/src/fix_ave_chunk.h b/src/fix_ave_chunk.h
index 2b0902b98c..97a770edfc 100644
--- a/src/fix_ave_chunk.h
+++ b/src/fix_ave_chunk.h
@@ -164,6 +164,10 @@ E: Fix for fix ave/chunk not computed at compatible time
 Fixes generate their values on specific timesteps.  Fix ave/chunk is
 requesting a value on a non-allowed timestep.
 
+E: Invalid timestep resets for fix ave/time
+
+UNDOCUMENTED
+
 E: Fix ave/chunk missed timestep
 
 UNDOCUMENTED
diff --git a/src/fix_ave_correlate.h b/src/fix_ave_correlate.h
index 6f9c606d78..adb1569a45 100644
--- a/src/fix_ave_correlate.h
+++ b/src/fix_ave_correlate.h
@@ -126,6 +126,10 @@ E: Fix ave/correlate variable is not equal-style variable
 
 Self-explanatory.
 
+E: Invalid timestep resets for fix ave/time
+
+UNDOCUMENTED
+
 E: Fix ave/correlate missed timestep
 
 You cannot reset the timestep to a value beyond where the fix
diff --git a/src/fix_ave_histo.h b/src/fix_ave_histo.h
index f4da2d5a22..3a1799429d 100644
--- a/src/fix_ave_histo.h
+++ b/src/fix_ave_histo.h
@@ -214,6 +214,10 @@ E: Variable name for fix ave/histo does not exist
 
 Self-explanatory.
 
+E: Invalid timestep resets for fix ave/time
+
+UNDOCUMENTED
+
 E: Cannot open fix ave/histo file %s
 
 The specified file cannot be opened.  Check that the path and name are
diff --git a/src/fix_ave_spatial.h b/src/fix_ave_spatial.h
index e3e07dfde7..7f2ec509b4 100644
--- a/src/fix_ave_spatial.h
+++ b/src/fix_ave_spatial.h
@@ -181,6 +181,10 @@ E: Fix for fix ave/spatial not computed at compatible time
 Fixes generate their values on specific timesteps.  Fix ave/spatial is
 requesting a value on a non-allowed timestep.
 
+E: Invalid timestep resets for fix ave/time
+
+UNDOCUMENTED
+
 E: Invalid bin bounds in fix ave/spatial
 
 The lo/hi values are inconsistent.
diff --git a/src/fix_ave_time.h b/src/fix_ave_time.h
index dedb57f061..825f3bd708 100644
--- a/src/fix_ave_time.h
+++ b/src/fix_ave_time.h
@@ -170,6 +170,10 @@ One of more of the vector inputs has individual elements which are
 flagged as intensive or extensive.  Such an input cannot be flagged as
 all intensive/extensive when turned into an array by fix ave/time.
 
+E: Invalid timestep resets for fix ave/time
+
+UNDOCUMENTED
+
 E: Fix ave/time columns are inconsistent lengths
 
 Self-explanatory.
-- 
GitLab


From 25b928b2762aa5ba28f993ffad64213c0800fe1d Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 24 Mar 2015 15:34:07 +0000
Subject: [PATCH 381/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13282
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/DIPOLE/pair_lj_long_dipole_long.cpp   |  6 +-
 src/DIPOLE/pair_lj_long_dipole_long.h     |  4 ++
 src/GPU/pair_lj_sf_dipole_sf_gpu.h        |  6 +-
 src/KOKKOS/bond_fene_kokkos.h             | 10 +++
 src/KOKKOS/dihedral_charmm_kokkos.h       |  5 ++
 src/KOKKOS/dihedral_opls_kokkos.h         |  5 ++
 src/KOKKOS/improper_harmonic_kokkos.h     |  5 ++
 src/KOKKOS/neigh_bond_kokkos.cpp          |  4 +-
 src/KOKKOS/neigh_bond_kokkos.h            | 80 +++++++++++++++++++++++
 src/KOKKOS/neighbor_kokkos.h              |  6 ++
 src/KOKKOS/pair_lj_cut_coul_long_kokkos.h | 14 ++++
 src/PYTHON/python.cpp                     |  2 +-
 src/RIGID/fix_rattle.cpp                  |  4 +-
 src/RIGID/fix_rattle.h                    |  4 ++
 src/RIGID/fix_rigid_npt_small.h           |  4 --
 src/SRD/fix_srd.cpp                       |  4 +-
 src/USER-MISC/fix_ave_spatial_sphere.cpp  |  8 ---
 src/USER-MISC/fix_ave_spatial_sphere.h    | 12 +---
 src/XTC/dump_xtc.h                        |  4 +-
 src/fix.h                                 |  1 -
 src/fix_ave_atom.cpp                      |  9 +--
 src/fix_ave_atom.h                        | 11 +---
 src/fix_ave_chunk.cpp                     |  9 +--
 src/fix_ave_chunk.h                       | 10 +--
 src/fix_ave_correlate.cpp                 |  9 +--
 src/fix_ave_correlate.h                   | 11 +---
 src/fix_ave_histo.cpp                     |  9 +--
 src/fix_ave_histo.h                       | 11 +---
 src/fix_ave_spatial.cpp                   |  9 +--
 src/fix_ave_spatial.h                     | 11 +---
 src/fix_ave_time.cpp                      |  9 +--
 src/fix_ave_time.h                        | 11 +---
 src/pair.cpp                              |  2 +-
 src/pair.h                                |  4 +-
 src/update.cpp                            |  3 +-
 35 files changed, 179 insertions(+), 137 deletions(-)

diff --git a/src/DIPOLE/pair_lj_long_dipole_long.cpp b/src/DIPOLE/pair_lj_long_dipole_long.cpp
index c1ba7b09bd..0e5a0222c7 100755
--- a/src/DIPOLE/pair_lj_long_dipole_long.cpp
+++ b/src/DIPOLE/pair_lj_long_dipole_long.cpp
@@ -251,14 +251,14 @@ void PairLJLongDipoleLong::init_style()
       error->all(FLERR,"Pair style requires a KSpace style");
     for (i=0; style3[i]&&strcmp(force->kspace_style, style3[i]); ++i);
     if (!style3[i])
-      error->all(FLERR,"Pair style is incompatible with KSpace style");
+      error->all(FLERR,"Pair style requires use of kspace_style ewald/disp");
   }
   if (ewald_order&(1<<6)) {				// r^-6 kspace
     if (force->kspace == NULL) 
-      error->all(FLERR,"Pair style is incompatible with KSpace style");
+      error->all(FLERR,"Pair style requires a KSpace style");
     for (i=0; style6[i]&&strcmp(force->kspace_style, style6[i]); ++i);
     if (!style6[i])
-      error->all(FLERR,"Pair style is incompatible with KSpace style");
+      error->all(FLERR,"Pair style requires use of kspace_style ewald/disp");
   }
   if (force->kspace) g_ewald = force->kspace->g_ewald;
 }
diff --git a/src/DIPOLE/pair_lj_long_dipole_long.h b/src/DIPOLE/pair_lj_long_dipole_long.h
index b7a0c38020..f9fa10af11 100755
--- a/src/DIPOLE/pair_lj_long_dipole_long.h
+++ b/src/DIPOLE/pair_lj_long_dipole_long.h
@@ -110,6 +110,10 @@ E: Pair style requires a KSpace style
 
 No kspace style is defined.
 
+E: Pair style requires use of kspace_style ewald/disp
+
+Self-explanatory.
+
 E: Pair style lj/long/dipole/long does not currently support respa
 
 This feature is not yet supported.
diff --git a/src/GPU/pair_lj_sf_dipole_sf_gpu.h b/src/GPU/pair_lj_sf_dipole_sf_gpu.h
index f29451f52a..ba1b93292c 100755
--- a/src/GPU/pair_lj_sf_dipole_sf_gpu.h
+++ b/src/GPU/pair_lj_sf_dipole_sf_gpu.h
@@ -51,11 +51,11 @@ E: Insufficient memory on accelerator
 There is insufficient memory on one of the devices specified for the gpu
 package
 
-E: Pair style dipole/cut/gpu requires atom attribute q
+E: Pair dipole/sf/gpu requires atom attributes q, mu, torque
 
-The atom style defined does not have this attribute.
+The atom style defined does not one or more of these attributes.
 
-E: Cannot use newton pair with dipole/cut/gpu pair style
+E: Cannot use newton pair with dipole/sf/gpu pair style
 
 Self-explanatory.
 
diff --git a/src/KOKKOS/bond_fene_kokkos.h b/src/KOKKOS/bond_fene_kokkos.h
index fae5a373ab..ff07318042 100755
--- a/src/KOKKOS/bond_fene_kokkos.h
+++ b/src/KOKKOS/bond_fene_kokkos.h
@@ -100,4 +100,14 @@ class BondFENEKokkos : public BondFENE {
 
 /* ERROR/WARNING messages:
 
+W: FENE bond too long
+
+A FENE bond has stretched dangerously far.  It's interaction strength
+will be truncated to attempt to prevent the bond from blowing up.
+
+E: Bad FENE bond
+
+Two atoms in a FENE bond have become so far apart that the bond cannot
+be computed.
+
 */
diff --git a/src/KOKKOS/dihedral_charmm_kokkos.h b/src/KOKKOS/dihedral_charmm_kokkos.h
index 3b8590541d..747799b578 100755
--- a/src/KOKKOS/dihedral_charmm_kokkos.h
+++ b/src/KOKKOS/dihedral_charmm_kokkos.h
@@ -183,4 +183,9 @@ class DihedralCharmmKokkos : public DihedralCharmm {
 
 /* ERROR/WARNING messages:
 
+W: Dihedral problem
+
+Conformation of the 4 listed dihedral atoms is extreme; you may want
+to check your simulation geometry.
+
 */
diff --git a/src/KOKKOS/dihedral_opls_kokkos.h b/src/KOKKOS/dihedral_opls_kokkos.h
index 07432e9ff6..e819b2b92b 100755
--- a/src/KOKKOS/dihedral_opls_kokkos.h
+++ b/src/KOKKOS/dihedral_opls_kokkos.h
@@ -98,4 +98,9 @@ class DihedralOPLSKokkos : public DihedralOPLS {
 
 /* ERROR/WARNING messages:
 
+W: Dihedral problem
+
+Conformation of the 4 listed dihedral atoms is extreme; you may want
+to check your simulation geometry.
+
 */
diff --git a/src/KOKKOS/improper_harmonic_kokkos.h b/src/KOKKOS/improper_harmonic_kokkos.h
index d48eb7b0aa..0696aaeea0 100755
--- a/src/KOKKOS/improper_harmonic_kokkos.h
+++ b/src/KOKKOS/improper_harmonic_kokkos.h
@@ -94,4 +94,9 @@ class ImproperHarmonicKokkos : public ImproperHarmonic {
 
 /* ERROR/WARNING messages:
 
+W: Dihedral problem
+
+Conformation of the 4 listed dihedral atoms is extreme; you may want
+to check your simulation geometry.
+
 */
diff --git a/src/KOKKOS/neigh_bond_kokkos.cpp b/src/KOKKOS/neigh_bond_kokkos.cpp
index e5c8f4de2f..5157df9970 100755
--- a/src/KOKKOS/neigh_bond_kokkos.cpp
+++ b/src/KOKKOS/neigh_bond_kokkos.cpp
@@ -199,7 +199,7 @@ void NeighBondKokkos<DeviceType>::build_topology_kk()
   // don't yet have atom_map_kokkos routines, so move data from host to device
 
   if (atom->map_style != 1)
-    error->all(FLERR,"Must use map style array with Kokkos for topology");
+    error->all(FLERR,"Must use atom map style array with Kokkos");
 
   int* map_array_host = atom->get_map_array();
   int map_size = atom->get_map_size();
@@ -1281,4 +1281,4 @@ void NeighBondKokkos<DeviceType>::update_domain_variables()
 template class NeighBondKokkos<LMPDeviceType>;
 #ifdef KOKKOS_HAVE_CUDA
 template class NeighBondKokkos<LMPHostType>;
-#endif
\ No newline at end of file
+#endif
diff --git a/src/KOKKOS/neigh_bond_kokkos.h b/src/KOKKOS/neigh_bond_kokkos.h
index e9c42c5075..2572275849 100755
--- a/src/KOKKOS/neigh_bond_kokkos.h
+++ b/src/KOKKOS/neigh_bond_kokkos.h
@@ -173,4 +173,84 @@ class NeighBondKokkos : protected Pointers  {
 
 /* ERROR/WARNING messages:
 
+E: Must use atom map style array with Kokkos
+
+See the atom_modify map command.
+
+E: Bond atoms missing on proc %d at step %ld
+
+The 2nd atom needed to compute a particular bond is missing on this
+processor.  Typically this is because the pairwise cutoff is set too
+short or the bond has blown apart and an atom is too far away.
+
+W: Bond atoms missing at step %ld
+
+The 2nd atom needed to compute a particular bond is missing on this
+processor.  Typically this is because the pairwise cutoff is set too
+short or the bond has blown apart and an atom is too far away.
+
+E: Cannot (yet) use molecular templates with Kokkos
+
+Self-explanatory.
+
+E: Bond extent > half of periodic box length
+
+This error was detected by the neigh_modify check yes setting.  It is
+an error because the bond atoms are so far apart it is ambiguous how
+it should be defined.
+
+E: Angle atoms missing on proc %d at step %ld
+
+One or more of 3 atoms needed to compute a particular angle are
+missing on this processor.  Typically this is because the pairwise
+cutoff is set too short or the angle has blown apart and an atom is
+too far away.
+
+W: Angle atoms missing at step %ld
+
+One or more of 3 atoms needed to compute a particular angle are
+missing on this processor.  Typically this is because the pairwise
+cutoff is set too short or the angle has blown apart and an atom is
+too far away.
+
+E: Angle extent > half of periodic box length
+
+This error was detected by the neigh_modify check yes setting.  It is
+an error because the angle atoms are so far apart it is ambiguous how
+it should be defined.
+
+E: Dihedral atoms missing on proc %d at step %ld
+
+One or more of 4 atoms needed to compute a particular dihedral are
+missing on this processor.  Typically this is because the pairwise
+cutoff is set too short or the dihedral has blown apart and an atom is
+too far away.
+
+W: Dihedral atoms missing at step %ld
+
+One or more of 4 atoms needed to compute a particular dihedral are
+missing on this processor.  Typically this is because the pairwise
+cutoff is set too short or the dihedral has blown apart and an atom is
+too far away.
+
+E: Dihedral/improper extent > half of periodic box length
+
+This error was detected by the neigh_modify check yes setting.  It is
+an error because the dihedral atoms are so far apart it is ambiguous
+how it should be defined.
+
+E: Improper atoms missing on proc %d at step %ld
+
+One or more of 4 atoms needed to compute a particular improper are
+missing on this processor.  Typically this is because the pairwise
+cutoff is set too short or the improper has blown apart and an atom is
+too far away.
+
+W: Improper atoms missing at step %ld
+
+One or more of 4 atoms needed to compute a particular improper are
+missing on this processor.  Typically this is because the pairwise
+cutoff is set too short or the improper has blown apart and an atom is
+too far away.
+
 */
diff --git a/src/KOKKOS/neighbor_kokkos.h b/src/KOKKOS/neighbor_kokkos.h
index a461c2d0f8..5b9cd965f9 100644
--- a/src/KOKKOS/neighbor_kokkos.h
+++ b/src/KOKKOS/neighbor_kokkos.h
@@ -377,4 +377,10 @@ class NeighborKokkos : public Neighbor {
 
 /* ERROR/WARNING messages:
 
+E: Too many local+ghost atoms for neighbor list
+
+The number of nlocal + nghost atoms on a processor
+is limited by the size of a 32-bit integer with 2 bits
+removed for masking 1-2, 1-3, 1-4 neighbors.
+
 */
diff --git a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h
index df5a81cc99..2d7a706079 100644
--- a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h
+++ b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h
@@ -144,4 +144,18 @@ class PairLJCutCoulLongKokkos : public PairLJCutCoulLong {
 
 /* ERROR/WARNING messages:
 
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Cannot use Kokkos pair style with rRESPA inner/middle
+
+rRESPA inner/middle options are not yet supported by Kokkos.
+
+E: Cannot use chosen neighbor list style with lj/cut/coul/long/kk
+
+That style is not supported by Kokkos.
+
 */
diff --git a/src/PYTHON/python.cpp b/src/PYTHON/python.cpp
index 4a2abb56a9..8c34098126 100644
--- a/src/PYTHON/python.cpp
+++ b/src/PYTHON/python.cpp
@@ -154,7 +154,7 @@ void Python::command(int narg, char **arg)
     //PySys_SetArgv(1,&arg);
 
     //PyObject *pName = PyString_FromString("__main__");
-    //if (!pName) error->Xall(FLERR,"Bad pName");
+    //if (!pName) errorX->all(FLERR,"Bad pName");
     //PyObject *pModule = PyImport_Import(pName);
     //Py_DECREF(pName);
 
diff --git a/src/RIGID/fix_rattle.cpp b/src/RIGID/fix_rattle.cpp
index 777876b602..e65d0b6110 100644
--- a/src/RIGID/fix_rattle.cpp
+++ b/src/RIGID/fix_rattle.cpp
@@ -497,7 +497,7 @@ void FixRattle::solve3x3exactly(const double a[][3],
     a[0][1]*a[1][0]*a[2][2] - a[0][2]*a[1][1]*a[2][0];
   
   // check if matrix is actually invertible
-  if (determ == 0.0) error->one(FLERR,"Rattle determinant = 0.0");
+  if (determ == 0.0) error->one(FLERR,"RATTLE determinant = 0.0");
 
   // calculate the inverse 3x3 matrix: A^(-1) = (ai_jk)
   determinv = 1.0/determ;
@@ -787,7 +787,7 @@ bool FixRattle::check3(double **v, int m, bool checkr, bool checkv)
                       fabs(MathExtra::dot3(r02,v02)) > tol));
   if (!stat)   
      error->one(FLERR,"RATTLE velocity constraints are not satisfied "
-                "up to desired tolerance!");
+                "up to desired tolerance");
   return stat;
 }
 
diff --git a/src/RIGID/fix_rattle.h b/src/RIGID/fix_rattle.h
index a77fac19ab..ee1b2b487d 100644
--- a/src/RIGID/fix_rattle.h
+++ b/src/RIGID/fix_rattle.h
@@ -99,4 +99,8 @@ E: RATTLE velocity constraints are not satisfied up to desired tolerance
 
 Self-explanatory.
 
+E: RATTLE velocity constraints are not satisfied up to desired tolerance!
+
+UNDOCUMENTED
+
 */
diff --git a/src/RIGID/fix_rigid_npt_small.h b/src/RIGID/fix_rigid_npt_small.h
index cd14e4ce83..fd762e7dbb 100644
--- a/src/RIGID/fix_rigid_npt_small.h
+++ b/src/RIGID/fix_rigid_npt_small.h
@@ -58,10 +58,6 @@ E: Fix rigid npt/small t_chain should not be less than 1
 
 Self-explanatory.
 
-E: Fix rigid npt/small t_iter should not be less than 1
-
-Self-explanatory.
-
 E: Fix rigid npt/small t_order must be 3 or 5
 
 Self-explanatory.
diff --git a/src/SRD/fix_srd.cpp b/src/SRD/fix_srd.cpp
index b5639aefa3..52c0abd560 100644
--- a/src/SRD/fix_srd.cpp
+++ b/src/SRD/fix_srd.cpp
@@ -1347,7 +1347,7 @@ void FixSRD::collisions_single()
 	      } else{
                 sprintf(str,
                         "SRD particle " TAGINT_FORMAT " started "
-                        "inside wall %d  on step " BIGINT_FORMAT " bounce %d",
+                        "inside wall %d on step " BIGINT_FORMAT " bounce %d",
                         atom->tag[i],j,update->ntimestep,ibounce+1);
 		if (insideflag == INSIDE_ERROR) error->one(FLERR,str);
 		error->warning(FLERR,str);
@@ -1506,7 +1506,7 @@ void FixSRD::collisions_multi()
 	      } else{
                 sprintf(str,
                         "SRD particle " TAGINT_FORMAT " started "
-                        "inside wall %d  on step " BIGINT_FORMAT " bounce %d",
+                        "inside wall %d on step " BIGINT_FORMAT " bounce %d",
                         atom->tag[i],j,update->ntimestep,ibounce+1);
 		if (insideflag == INSIDE_ERROR) error->one(FLERR,str);
 		error->warning(FLERR,str);
diff --git a/src/USER-MISC/fix_ave_spatial_sphere.cpp b/src/USER-MISC/fix_ave_spatial_sphere.cpp
index 6eb0524280..c654db7ef8 100644
--- a/src/USER-MISC/fix_ave_spatial_sphere.cpp
+++ b/src/USER-MISC/fix_ave_spatial_sphere.cpp
@@ -1061,11 +1061,3 @@ double FixAveSpatialSphere::memory_usage()
   bytes += nwindow*nbins*nvalues * sizeof(double);  // values_list
   return bytes;
 }
-
-/* ---------------------------------------------------------------------- */
-
-void FixAveSpatialSphere::reset_timestep(bigint ntimestep)
-{
-  if (ntimestep > nvalid) 
-    error->all(FLERR,"Fix ave/spatial/sphere missed timestep");
-}
diff --git a/src/USER-MISC/fix_ave_spatial_sphere.h b/src/USER-MISC/fix_ave_spatial_sphere.h
index d77c4ae158..ea752f2e3e 100644
--- a/src/USER-MISC/fix_ave_spatial_sphere.h
+++ b/src/USER-MISC/fix_ave_spatial_sphere.h
@@ -37,7 +37,6 @@ class FixAveSpatialSphere : public Fix {
   void end_of_step();
   double memory_usage();
   double compute_array(int,int);
-  void reset_timestep(bigint);
   
  private:
   int me; //rank of the MPI Process
@@ -179,14 +178,9 @@ E: Fix ave/spatial/spherical requires reduced units if the box changes size.
 If the box size changes, only the units reduced option can be
 used.
 
-E: Fix for fix ave/spatial/spherical not computed at compatible time
+E: Invalid timestep reset for fix ave/spatial/sphere
 
-Fixes generate their values on specific timesteps.  Fix ave/spatial/spherical is
-requesting a value on a non-allowed timestep.
-
-E: Fix ave/spatial/spherical missed timestep
-
-You cannot reset the timestep to a value beyond where the fix
-expects to next perform averaging.
+Resetting the timestep has invalidated the sequence of timesteps this
+fix needs to process.
 
 */
diff --git a/src/XTC/dump_xtc.h b/src/XTC/dump_xtc.h
index c76d3ad5cb..4112c65a41 100644
--- a/src/XTC/dump_xtc.h
+++ b/src/XTC/dump_xtc.h
@@ -108,11 +108,11 @@ E: Too big a timestep for dump xtc
 
 The timestep must fit in a 32-bit integer to use this dump style.
 
-E: Illegal dump_modify sfactor value (must be >0.0)
+E: Illegal dump_modify sfactor value (must be > 0.0)
 
 Self-explanatory.
 
-E: Illegal dump_modify tfactor value (must be >0.0)
+E: Illegal dump_modify tfactor value (must be > 0.0)
 
 Self-explanatory.
 
diff --git a/src/fix.h b/src/fix.h
index 56ff4d0fd1..1b53ec2645 100644
--- a/src/fix.h
+++ b/src/fix.h
@@ -179,7 +179,6 @@ class Fix : protected Pointers {
   virtual void deform(int) {}
   virtual void reset_target(double) {}
   virtual void reset_dt() {}
-  virtual void reset_timestep(bigint) {}
 
   virtual void read_data_header(char *) {}
   virtual void read_data_section(char *, int, char *) {}
diff --git a/src/fix_ave_atom.cpp b/src/fix_ave_atom.cpp
index e611c888b8..3ee245c97d 100644
--- a/src/fix_ave_atom.cpp
+++ b/src/fix_ave_atom.cpp
@@ -284,7 +284,7 @@ void FixAveAtom::end_of_step()
 
   bigint ntimestep = update->ntimestep;
   if (ntimestep < nvalid_last || ntimestep > nvalid) 
-    error->all(FLERR,"Invalid timestep resets for fix ave/time");
+    error->all(FLERR,"Invalid timestep reset for fix ave/atom");
   if (ntimestep != nvalid) return;
   nvalid_last = nvalid;
 
@@ -457,10 +457,3 @@ bigint FixAveAtom::nextvalid()
   if (nvalid < update->ntimestep) nvalid += peratom_freq;
   return nvalid;
 }
-
-/* ---------------------------------------------------------------------- */
-
-void FixAveAtom::reset_timestep(bigint ntimestep)
-{
-  if (ntimestep > nvalid) error->all(FLERR,"Fix ave/atom missed timestep");
-}
diff --git a/src/fix_ave_atom.h b/src/fix_ave_atom.h
index ea47b70527..c8a0b8e139 100644
--- a/src/fix_ave_atom.h
+++ b/src/fix_ave_atom.h
@@ -39,7 +39,6 @@ class FixAveAtom : public Fix {
   void copy_arrays(int, int, int);
   int pack_exchange(int, double *);
   int unpack_exchange(int, double *);
-  void reset_timestep(bigint);
 
  private:
   int nvalues;
@@ -118,13 +117,9 @@ E: Fix ave/atom variable is not atom-style variable
 
 A variable used by fix ave/atom must generate per-atom values.
 
-E: Invalid timestep resets for fix ave/time
+E: Invalid timestep reset for fix ave/atom
 
-UNDOCUMENTED
-
-E: Fix ave/atom missed timestep
-
-You cannot reset the timestep to a value beyond where the fix
-expects to next perform averaging.
+Resetting the timestep has invalidated the sequence of timesteps this
+fix needs to process.
 
 */
diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp
index c173b0a8dc..881ea69b15 100644
--- a/src/fix_ave_chunk.cpp
+++ b/src/fix_ave_chunk.cpp
@@ -511,7 +511,7 @@ void FixAveChunk::end_of_step()
 
   bigint ntimestep = update->ntimestep;
   if (ntimestep < nvalid_last || ntimestep > nvalid) 
-    error->all(FLERR,"Invalid timestep resets for fix ave/time");
+    error->all(FLERR,"Invalid timestep reset for fix ave/chunk");
   if (ntimestep != nvalid) return;
   nvalid_last = nvalid;
 
@@ -1041,10 +1041,3 @@ double FixAveChunk::memory_usage()
   bytes += nwindow*maxchunk*nvalues * sizeof(double);  // values_list
   return bytes;
 }
-
-/* ---------------------------------------------------------------------- */
-
-void FixAveChunk::reset_timestep(bigint ntimestep)
-{
-  if (ntimestep > nvalid) error->all(FLERR,"Fix ave/chunk missed timestep");
-}
diff --git a/src/fix_ave_chunk.h b/src/fix_ave_chunk.h
index 97a770edfc..10f92b2e69 100644
--- a/src/fix_ave_chunk.h
+++ b/src/fix_ave_chunk.h
@@ -35,7 +35,6 @@ class FixAveChunk : public Fix {
   void end_of_step();
   double compute_array(int,int);
   double memory_usage();
-  void reset_timestep(bigint);
 
  private:
   int me,nvalues;
@@ -164,12 +163,9 @@ E: Fix for fix ave/chunk not computed at compatible time
 Fixes generate their values on specific timesteps.  Fix ave/chunk is
 requesting a value on a non-allowed timestep.
 
-E: Invalid timestep resets for fix ave/time
+E: Invalid timestep reset for fix ave/chunk
 
-UNDOCUMENTED
-
-E: Fix ave/chunk missed timestep
-
-UNDOCUMENTED
+Resetting the timestep has invalidated the sequence of timesteps this
+fix needs to process.
 
 */
diff --git a/src/fix_ave_correlate.cpp b/src/fix_ave_correlate.cpp
index 9940162c45..e240bdeee0 100644
--- a/src/fix_ave_correlate.cpp
+++ b/src/fix_ave_correlate.cpp
@@ -395,7 +395,7 @@ void FixAveCorrelate::end_of_step()
 
   bigint ntimestep = update->ntimestep;
   if (ntimestep < nvalid_last || ntimestep > nvalid) 
-    error->all(FLERR,"Invalid timestep resets for fix ave/time");
+    error->all(FLERR,"Invalid timestep reset for fix ave/correlate");
   if (ntimestep != nvalid) return;
   nvalid_last = nvalid;
 
@@ -610,10 +610,3 @@ bigint FixAveCorrelate::nextvalid()
   if (nvalid % nevery) nvalid = (nvalid/nevery)*nevery + nevery;
   return nvalid;
 }
-
-/* ---------------------------------------------------------------------- */
-
-void FixAveCorrelate::reset_timestep(bigint ntimestep)
-{
-  if (ntimestep > nvalid) error->all(FLERR,"Fix ave/correlate missed timestep");
-}
diff --git a/src/fix_ave_correlate.h b/src/fix_ave_correlate.h
index adb1569a45..cf0bad68b7 100644
--- a/src/fix_ave_correlate.h
+++ b/src/fix_ave_correlate.h
@@ -34,7 +34,6 @@ class FixAveCorrelate : public Fix {
   void setup(int);
   void end_of_step();
   double compute_array(int,int);
-  void reset_timestep(bigint);
 
  private:
   int me,nvalues;
@@ -126,13 +125,9 @@ E: Fix ave/correlate variable is not equal-style variable
 
 Self-explanatory.
 
-E: Invalid timestep resets for fix ave/time
+E: Invalid timestep reset for fix ave/correlate
 
-UNDOCUMENTED
-
-E: Fix ave/correlate missed timestep
-
-You cannot reset the timestep to a value beyond where the fix
-expects to next perform averaging.
+Resetting the timestep has invalidated the sequence of timesteps this
+fix needs to process.
 
 */
diff --git a/src/fix_ave_histo.cpp b/src/fix_ave_histo.cpp
index f3bf0a1cd4..4365bd42ad 100644
--- a/src/fix_ave_histo.cpp
+++ b/src/fix_ave_histo.cpp
@@ -593,7 +593,7 @@ void FixAveHisto::end_of_step()
 
   bigint ntimestep = update->ntimestep;
   if (ntimestep < nvalid_last || ntimestep > nvalid) 
-    error->all(FLERR,"Invalid timestep resets for fix ave/time");
+    error->all(FLERR,"Invalid timestep reset for fix ave/histo");
   if (ntimestep != nvalid) return;
   nvalid_last = nvalid;
 
@@ -1031,10 +1031,3 @@ bigint FixAveHisto::nextvalid()
   if (nvalid < update->ntimestep) nvalid += nfreq;
   return nvalid;
 }
-
-/* ---------------------------------------------------------------------- */
-
-void FixAveHisto::reset_timestep(bigint ntimestep)
-{
-  if (ntimestep > nvalid) error->all(FLERR,"Fix ave/histo missed timestep");
-}
diff --git a/src/fix_ave_histo.h b/src/fix_ave_histo.h
index 3a1799429d..434f18a9a0 100644
--- a/src/fix_ave_histo.h
+++ b/src/fix_ave_histo.h
@@ -35,7 +35,6 @@ class FixAveHisto : public Fix {
   void end_of_step();
   double compute_vector(int);
   double compute_array(int,int);
-  void reset_timestep(bigint);
 
  private:
   int me,nvalues;
@@ -214,18 +213,14 @@ E: Variable name for fix ave/histo does not exist
 
 Self-explanatory.
 
-E: Invalid timestep resets for fix ave/time
+E: Invalid timestep reset for fix ave/histo
 
-UNDOCUMENTED
+Resetting the timestep has invalidated the sequence of timesteps this
+fix needs to process.
 
 E: Cannot open fix ave/histo file %s
 
 The specified file cannot be opened.  Check that the path and name are
 correct.
 
-E: Fix ave/histo missed timestep
-
-You cannot reset the timestep to a value beyond where the fix
-expects to next perform averaging.
-
 */
diff --git a/src/fix_ave_spatial.cpp b/src/fix_ave_spatial.cpp
index 4e536ea3f5..9a6daa51d5 100644
--- a/src/fix_ave_spatial.cpp
+++ b/src/fix_ave_spatial.cpp
@@ -553,7 +553,7 @@ void FixAveSpatial::end_of_step()
 
   bigint ntimestep = update->ntimestep;
   if (ntimestep < nvalid_last || ntimestep > nvalid) 
-    error->all(FLERR,"Invalid timestep resets for fix ave/time");
+    error->all(FLERR,"Invalid timestep reset for fix ave/spatial");
   if (ntimestep != nvalid) return;
   nvalid_last = nvalid;
 
@@ -1536,10 +1536,3 @@ double FixAveSpatial::memory_usage()
   bytes += nwindow*nbins*nvalues * sizeof(double);  // values_list
   return bytes;
 }
-
-/* ---------------------------------------------------------------------- */
-
-void FixAveSpatial::reset_timestep(bigint ntimestep)
-{
-  if (ntimestep > nvalid) error->all(FLERR,"Fix ave/spatial missed timestep");
-}
diff --git a/src/fix_ave_spatial.h b/src/fix_ave_spatial.h
index 7f2ec509b4..7d6a9f031a 100644
--- a/src/fix_ave_spatial.h
+++ b/src/fix_ave_spatial.h
@@ -35,7 +35,6 @@ class FixAveSpatial : public Fix {
   void end_of_step();
   double compute_array(int,int);
   double memory_usage();
-  void reset_timestep(bigint);
 
  private:
   int me,nvalues;
@@ -181,17 +180,13 @@ E: Fix for fix ave/spatial not computed at compatible time
 Fixes generate their values on specific timesteps.  Fix ave/spatial is
 requesting a value on a non-allowed timestep.
 
-E: Invalid timestep resets for fix ave/time
+E: Invalid timestep reset for fix ave/spatial
 
-UNDOCUMENTED
+Resetting the timestep has invalidated the sequence of timesteps this
+fix needs to process.
 
 E: Invalid bin bounds in fix ave/spatial
 
 The lo/hi values are inconsistent.
 
-E: Fix ave/spatial missed timestep
-
-You cannot reset the timestep to a value beyond where the fix
-expects to next perform averaging.
-
 */
diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp
index c06825b71c..0bbaee5af5 100644
--- a/src/fix_ave_time.cpp
+++ b/src/fix_ave_time.cpp
@@ -554,7 +554,7 @@ void FixAveTime::end_of_step()
 
   bigint ntimestep = update->ntimestep;
   if (ntimestep < nvalid_last || ntimestep > nvalid) 
-    error->all(FLERR,"Invalid timestep resets for fix ave/time");
+    error->all(FLERR,"Invalid timestep reset for fix ave/time");
   if (ntimestep != nvalid) return;
   nvalid_last = nvalid;
 
@@ -1121,10 +1121,3 @@ bigint FixAveTime::nextvalid()
   if (nvalid < update->ntimestep) nvalid += nfreq;
   return nvalid;
 }
-
-/* ---------------------------------------------------------------------- */
-
-void FixAveTime::reset_timestep(bigint ntimestep)
-{
-  if (ntimestep > nvalid) error->all(FLERR,"Fix ave/time missed timestep");
-}
diff --git a/src/fix_ave_time.h b/src/fix_ave_time.h
index 825f3bd708..1def0dc711 100644
--- a/src/fix_ave_time.h
+++ b/src/fix_ave_time.h
@@ -36,7 +36,6 @@ class FixAveTime : public Fix {
   double compute_scalar();
   double compute_vector(int);
   double compute_array(int,int);
-  void reset_timestep(bigint);
 
  private:
   int me,nvalues;
@@ -170,9 +169,10 @@ One of more of the vector inputs has individual elements which are
 flagged as intensive or extensive.  Such an input cannot be flagged as
 all intensive/extensive when turned into an array by fix ave/time.
 
-E: Invalid timestep resets for fix ave/time
+E: Invalid timestep reset for fix ave/time
 
-UNDOCUMENTED
+Resetting the timestep has invalidated the sequence of timesteps this
+fix needs to process.
 
 E: Fix ave/time columns are inconsistent lengths
 
@@ -183,9 +183,4 @@ E: Cannot open fix ave/time file %s
 The specified file cannot be opened.  Check that the path and name are
 correct.
 
-E: Fix ave/time missed timestep
-
-You cannot reset the timestep to a value beyond where the fix
-expects to next perform averaging.
-
 */
diff --git a/src/pair.cpp b/src/pair.cpp
index 40a8993294..14af9f38a5 100644
--- a/src/pair.cpp
+++ b/src/pair.cpp
@@ -306,7 +306,7 @@ void Pair::init_tables(double cut_coul, double *cut_respa)
   double qqrd2e = force->qqrd2e;
 
   if (force->kspace == NULL)
-    error->all(FLERR,"Pair style requres a KSpace style");
+    error->all(FLERR,"Pair style requires a KSpace style");
   double g_ewald = force->kspace->g_ewald;
   
   double cut_coulsq = cut_coul * cut_coul;
diff --git a/src/pair.h b/src/pair.h
index 1e55da14f4..2378dd567c 100644
--- a/src/pair.h
+++ b/src/pair.h
@@ -277,9 +277,9 @@ E: Fix adapt interface to this pair style not supported
 
 New coding for the pair style would need to be done.
 
-E: Pair style requres a KSpace style
+E: Pair style requires a KSpace style
 
-Self-explanatory.
+No kspace style is defined.
 
 E: Pair style does not support pair_write
 
diff --git a/src/update.cpp b/src/update.cpp
index 35ed780626..4300a3c92e 100644
--- a/src/update.cpp
+++ b/src/update.cpp
@@ -428,7 +428,7 @@ void Update::reset_timestep(bigint newstep)
 
   atimestep = ntimestep;
 
-  // trigger reset of timestep for output and for fixes that require it
+  // trigger reset of timestep for output
   // do not allow any timestep-dependent fixes to be already defined
 
   output->reset_timestep(ntimestep);
@@ -437,7 +437,6 @@ void Update::reset_timestep(bigint newstep)
     if (modify->fix[i]->time_depend)
       error->all(FLERR,
                  "Cannot reset timestep with a time-dependent fix defined");
-    modify->fix[i]->reset_timestep(ntimestep);
   }
 
   // reset eflag/vflag global so no commands will think eng/virial are current
-- 
GitLab


From 69841d9e85f02e1d0ffa66a26710d54b3e6ab9d8 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 24 Mar 2015 16:00:43 +0000
Subject: [PATCH 382/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13283
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/QEQ/fix_qeq_point.h    |  4 +++-
 src/QEQ/fix_qeq_shielded.h |  4 +++-
 src/QEQ/fix_qeq_slater.h   |  4 +++-
 src/fix_ave_chunk.cpp      | 10 +++++++---
 src/fix_ave_time.cpp       | 10 ++++++++--
 5 files changed, 24 insertions(+), 8 deletions(-)

diff --git a/src/QEQ/fix_qeq_point.h b/src/QEQ/fix_qeq_point.h
index db70444311..eae9603bf5 100644
--- a/src/QEQ/fix_qeq_point.h
+++ b/src/QEQ/fix_qeq_point.h
@@ -56,6 +56,8 @@ This is the size of the matrix.
 
 E: Fix qeq/point has insufficient QEq matrix size
 
-UNDOCUMENTED
+Occurs when number of neighbor atoms for an atom increased too much
+during a run.  Increase SAFE_ZONE and MIN_CAP in fix_qeq.h and
+recompile.
 
 */
diff --git a/src/QEQ/fix_qeq_shielded.h b/src/QEQ/fix_qeq_shielded.h
index 73ff7b05fd..f9e1e0172e 100644
--- a/src/QEQ/fix_qeq_shielded.h
+++ b/src/QEQ/fix_qeq_shielded.h
@@ -74,6 +74,8 @@ This is the size of the matrix.
 
 E: Fix qeq/shielded has insufficient QEq matrix size
 
-UNDOCUMENTED
+Occurs when number of neighbor atoms for an atom increased too much
+during a run.  Increase SAFE_ZONE and MIN_CAP in fix_qeq.h and
+recompile.
 
 */
diff --git a/src/QEQ/fix_qeq_slater.h b/src/QEQ/fix_qeq_slater.h
index 71754b94e9..bf1a98a6d5 100644
--- a/src/QEQ/fix_qeq_slater.h
+++ b/src/QEQ/fix_qeq_slater.h
@@ -79,6 +79,8 @@ This is the size of the matrix.
 
 E: Fix qeq/slater has insufficient QEq matrix size
 
-UNDOCUMENTED
+Occurs when number of neighbor atoms for an atom increased too much
+during a run.  Increase SAFE_ZONE and MIN_CAP in fix_qeq.h and
+recompile.
 
 */
diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp
index 881ea69b15..921c6863e0 100644
--- a/src/fix_ave_chunk.cpp
+++ b/src/fix_ave_chunk.cpp
@@ -298,7 +298,8 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
 
   // increment lock counter in compute chunk/atom
   // only if nrepeat > 1 or ave = RUNNING/WINDOW,
-  //  so that locking spans multiple timesteps 
+  //   so that locking spans multiple timesteps 
+  // set lock here for ave = RUN/WINDOW or in end_of_step() for nrepeat > 1
 
   int icompute = modify->find_compute(idchunk);
   if (icompute < 0)
@@ -308,7 +309,10 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
     error->all(FLERR,"Fix ave/chunk does not use chunk/atom compute");
 
   if (nrepeat > 1 || ave == RUNNING || ave == WINDOW) cchunk->lockcount++;
-  if (ave == RUNNING || ave == WINDOW) cchunk->lock(this,update->ntimestep,-1);
+  if (ave == RUNNING || ave == WINDOW) {
+    nchunk = cchunk->setup_chunks();
+    cchunk->lock(this,update->ntimestep,-1);
+  }
 
   // print file comment lines
 
@@ -533,7 +537,7 @@ void FixAveChunk::end_of_step()
       modify->addstep_compute(ntimestep+nfreq);
     }
     allocate();
-    if (nrepeat > 1 && ave == ONE) 
+    if (nrepeat > 1 && ave == ONE)
       cchunk->lock(this,ntimestep,ntimestep+(nrepeat-1)*nevery);
     for (m = 0; m < nchunk; m++) {
       count_many[m] = count_sum[m] = 0.0;
diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp
index 0bbaee5af5..b749a19425 100644
--- a/src/fix_ave_time.cpp
+++ b/src/fix_ave_time.cpp
@@ -274,7 +274,11 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
   }
   
   // enable locking of row count by this fix for computes of variable length
-  // only if nrepeat > 1, so that locking spans multiple timesteps 
+  // only if nrepeat > 1 or ave = RUNNING/WINDOW,
+  //   so that locking spans multiple timesteps 
+  // trigger lock_length here for ave = RUN/WINDOW
+  //   or in end_of_step() for nrepeat > 1,
+  //   so that row count = number of chunks is set
 
   if (any_variable_length && 
       (nrepeat > 1 || ave == RUNNING || ave == WINDOW)) {
@@ -282,8 +286,10 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
       if (varlen[i]) {
         int icompute = modify->find_compute(ids[i]);
         modify->compute[icompute]->lock_enable();
-        if (ave == RUNNING || ave == WINDOW) 
+        if (ave == RUNNING || ave == WINDOW) {
+          modify->compute[icompute]->lock_length();
           modify->compute[icompute]->lock(this,update->ntimestep,-1);
+        }
       }
   }
     
-- 
GitLab


From 1d7421d4122c80d1b4a84bdb05e8135f2859e338 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 24 Mar 2015 19:25:48 +0000
Subject: [PATCH 383/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13284
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MC/fix_gcmc.h | 48 ++++++++++++++++++++++++++---------------------
 1 file changed, 27 insertions(+), 21 deletions(-)

diff --git a/src/MC/fix_gcmc.h b/src/MC/fix_gcmc.h
index d583c33dd8..b064861809 100644
--- a/src/MC/fix_gcmc.h
+++ b/src/MC/fix_gcmc.h
@@ -68,8 +68,8 @@ class FixGCMC : public Fix {
   int ngas_before;          // # of gas atoms on procs < this proc
   int mode;                 // ATOM or MOLECULE
   int regionflag;           // 0 = anywhere in box, 1 = specific region
-  int iregion;              // GCMC region
-  char *idregion;           // GCMC region id
+  int iregion;              // gcmc region
+  char *idregion;           // gcmc region id
   bool pressure_flag;       // true if user specified reservoir pressure
   bool charge_flag;         // true if user specified atomic charge
   bool full_flag;           // true if doing full system energy calculations
@@ -156,11 +156,11 @@ Self-explanatory.
 
 E: Fix gcmc molecule must have coordinates
 
-UNDOCUMENTED
+The defined molecule does not specify coordinates.
 
 E: Fix gcmc molecule must have atom types
 
-UNDOCUMENTED
+The defined molecule does not specify atom types.
 
 E: Invalid atom type in fix gcmc mol command
 
@@ -168,19 +168,21 @@ Self-explanatory.
 
 E: Fix gcmc molecule template ID must be same as atom_style template ID
 
-UNDOCUMENTED
+When using atom_style template, you cannot insert molecules that are
+not in that template.
 
 E: Cannot use fix gcmc shake and not molecule
 
-UNDOCUMENTED
+Self-explanatory.
 
 E: Molecule template ID for fix gcmc does not exist
 
-UNDOCUMENTED
+Self-explanatory.
 
 W: Molecule template for fix gcmc has multiple molecules
 
-UNDOCUMENTED
+The fix gcmc command will only create molecules of a single type,
+i.e. the first molecule in the template.
 
 E: Region ID for fix gcmc does not exist
 
@@ -188,29 +190,33 @@ Self-explanatory.
 
 W: fix gcmc using full_energy option
 
-UNDOCUMENTED
+Fix gcmc has automatically turned on the full_energy option since it
+is required for systems like the one specified by the user. User input
+included one or more of the following: kspace, triclinic, a hybrid
+pair style, an eam pair style, or no "single" function for the pair
+style.
 
 E: Invalid atom type in fix gcmc command
 
-The atom type specified in the GCMC command does not exist.
+The atom type specified in the gcmc command does not exist.
 
 E: Fix gcmc cannot exchange individual atoms belonging to a molecule
 
-This is an error since you should not delete only one atom of a molecule.
-The user has specified atomic (non-molecular) gas exchanges, but an atom
-belonging to a molecule could be deleted.
+This is an error since you should not delete only one atom of a
+molecule.  The user has specified atomic (non-molecular) gas
+exchanges, but an atom belonging to a molecule could be deleted.
 
 E: All mol IDs should be set for fix gcmc group atoms
 
-The molecule flag is on, yet not all molecule ids in the fix group have
-been set to non-zero positive values by the user. This is an error since
-all atoms in the fix gcmc group are eligible for deletion, rotation, and
-translation and therefore must have valid molecule ids.
+The molecule flag is on, yet not all molecule ids in the fix group
+have been set to non-zero positive values by the user. This is an
+error since all atoms in the fix gcmc group are eligible for deletion,
+rotation, and translation and therefore must have valid molecule ids.
 
 E: Fix gcmc molecule command requires that atoms have molecule attributes
 
-Should not choose the GCMC molecule feature if no molecules are being
-simulated. The general molecule flag is off, but GCMC's molecule flag
+Should not choose the gcmc molecule feature if no molecules are being
+simulated. The general molecule flag is off, but gcmc's molecule flag
 is on.
 
 E: Fix gcmc shake fix does not exist
@@ -239,7 +245,7 @@ E: Illegal fix gcmc gas mass <= 0
 The computed mass of the designated gas molecule or atom type was less 
 than or equal to zero.
 
-E: Cannot do GCMC on atoms in atom_modify first group
+E: Cannot do gcmc on atoms in atom_modify first group
 
 This is a restriction due to the way atoms are organized in a list to
 enable the atom_modify first command.
@@ -250,7 +256,7 @@ See the setting for tagint in the src/lmptype.h file.
 
 E: Fix gcmc ran out of available atom IDs
 
-UNDOCUMENTED
+See the setting for tagint in the src/lmptype.h file.
 
 E: Too many total atoms
 
-- 
GitLab


From c3b10e024bc094652010914232b667dcbf6ed801 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 25 Mar 2015 15:49:45 +0000
Subject: [PATCH 384/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13285
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_commands.html     | 22 ++++----
 doc/Section_commands.txt      |  2 +
 doc/compute_angmom_chunk.html | 94 +++++++++++++++++++++++++++++++++++
 doc/compute_angmom_chunk.txt  | 89 +++++++++++++++++++++++++++++++++
 doc/compute_omega_chunk.html  | 94 +++++++++++++++++++++++++++++++++++
 doc/compute_omega_chunk.txt   | 89 +++++++++++++++++++++++++++++++++
 doc/read_restart.html         |  7 ++-
 doc/read_restart.txt          |  6 +--
 8 files changed, 385 insertions(+), 18 deletions(-)
 create mode 100644 doc/compute_angmom_chunk.html
 create mode 100644 doc/compute_angmom_chunk.txt
 create mode 100644 doc/compute_omega_chunk.html
 create mode 100644 doc/compute_omega_chunk.txt

diff --git a/doc/Section_commands.html b/doc/Section_commands.html
index be864200a1..3ee7047b55 100644
--- a/doc/Section_commands.html
+++ b/doc/Section_commands.html
@@ -453,17 +453,17 @@ letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
 KOKKOS, o = USER-OMP, t = OPT.
 </P>
 <DIV ALIGN=center><TABLE  BORDER=1 >
-<TR ALIGN="center"><TD ><A HREF = "compute_angle_local.html">angle/local</A></TD><TD ><A HREF = "compute_body_local.html">body/local</A></TD><TD ><A HREF = "compute_bond_local.html">bond/local</A></TD><TD ><A HREF = "compute_centro_atom.html">centro/atom</A></TD><TD ><A HREF = "compute_chunk_atom.html">chunk/atom</A></TD><TD ><A HREF = "compute_cluster_atom.html">cluster/atom</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "compute_cna_atom.html">cna/atom</A></TD><TD ><A HREF = "compute_com.html">com</A></TD><TD ><A HREF = "compute_com_chunk.html">com/chunk</A></TD><TD ><A HREF = "compute_contact_atom.html">contact/atom</A></TD><TD ><A HREF = "compute_coord_atom.html">coord/atom</A></TD><TD ><A HREF = "compute_damage_atom.html">damage/atom</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "compute_dihedral_local.html">dihedral/local</A></TD><TD ><A HREF = "compute_dilatation_atom.html">dilatation/atom</A></TD><TD ><A HREF = "compute_displace_atom.html">displace/atom</A></TD><TD ><A HREF = "compute_erotate_asphere.html">erotate/asphere</A></TD><TD ><A HREF = "compute_erotate_rigid.html">erotate/rigid</A></TD><TD ><A HREF = "compute_erotate_sphere.html">erotate/sphere</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "compute_erotate_sphere_atom.html">erotate/sphere/atom</A></TD><TD ><A HREF = "compute_event_displace.html">event/displace</A></TD><TD ><A HREF = "compute_group_group.html">group/group</A></TD><TD ><A HREF = "compute_gyration.html">gyration</A></TD><TD ><A HREF = "compute_gyration_chunk.html">gyration/chunk</A></TD><TD ><A HREF = "compute_heat_flux.html">heat/flux</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "compute_improper_local.html">improper/local</A></TD><TD ><A HREF = "compute_inertia_chunk.html">inertia/chunk</A></TD><TD ><A HREF = "compute_ke.html">ke</A></TD><TD ><A HREF = "compute_ke_atom.html">ke/atom</A></TD><TD ><A HREF = "compute_ke_rigid.html">ke/rigid</A></TD><TD ><A HREF = "compute_msd.html">msd</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "compute_msd_chunk.html">msd/chunk</A></TD><TD ><A HREF = "compute_msd_nongauss.html">msd/nongauss</A></TD><TD ><A HREF = "compute_pair.html">pair</A></TD><TD ><A HREF = "compute_pair_local.html">pair/local</A></TD><TD ><A HREF = "compute_pe.html">pe (c)</A></TD><TD ><A HREF = "compute_pe_atom.html">pe/atom</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "compute_plasticity_atom.html">plasticity/atom</A></TD><TD ><A HREF = "compute_pressure.html">pressure (c)</A></TD><TD ><A HREF = "compute_property_atom.html">property/atom</A></TD><TD ><A HREF = "compute_property_local.html">property/local</A></TD><TD ><A HREF = "compute_property_chunk.html">property/chunk</A></TD><TD ><A HREF = "compute_rdf.html">rdf</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "compute_reduce.html">reduce</A></TD><TD ><A HREF = "compute_reduce.html">reduce/region</A></TD><TD ><A HREF = "compute_slice.html">slice</A></TD><TD ><A HREF = "compute_sna.html">sna/atom</A></TD><TD ><A HREF = "compute_sna.html">snad/atom</A></TD><TD ><A HREF = "compute_sna.html">snav/atom</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "compute_stress_atom.html">stress/atom</A></TD><TD ><A HREF = "compute_temp.html">temp (c)</A></TD><TD ><A HREF = "compute_temp_asphere.html">temp/asphere</A></TD><TD ><A HREF = "compute_temp_com.html">temp/com</A></TD><TD ><A HREF = "compute_temp_chunk.html">temp/chunk</A></TD><TD ><A HREF = "compute_temp_deform.html">temp/deform</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "compute_temp_partial.html">temp/partial (c)</A></TD><TD ><A HREF = "compute_temp_profile.html">temp/profile</A></TD><TD ><A HREF = "compute_temp_ramp.html">temp/ramp</A></TD><TD ><A HREF = "compute_temp_region.html">temp/region</A></TD><TD ><A HREF = "compute_temp_sphere.html">temp/sphere</A></TD><TD ><A HREF = "compute_ti.html">ti</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "compute_torque_chunk.html">torque/chunk</A></TD><TD ><A HREF = "compute_vacf.html">vacf</A></TD><TD ><A HREF = "compute_vcm_chunk.html">vcm/chunk</A></TD><TD ><A HREF = "compute_voronoi_atom.html">voronoi/atom</A> 
+<TR ALIGN="center"><TD ><A HREF = "compute_angle_local.html">angle/local</A></TD><TD ><A HREF = "compute_angmom_chunk.html">angmom/chunk</A></TD><TD ><A HREF = "compute_body_local.html">body/local</A></TD><TD ><A HREF = "compute_bond_local.html">bond/local</A></TD><TD ><A HREF = "compute_centro_atom.html">centro/atom</A></TD><TD ><A HREF = "compute_chunk_atom.html">chunk/atom</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "compute_cluster_atom.html">cluster/atom</A></TD><TD ><A HREF = "compute_cna_atom.html">cna/atom</A></TD><TD ><A HREF = "compute_com.html">com</A></TD><TD ><A HREF = "compute_com_chunk.html">com/chunk</A></TD><TD ><A HREF = "compute_contact_atom.html">contact/atom</A></TD><TD ><A HREF = "compute_coord_atom.html">coord/atom</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "compute_damage_atom.html">damage/atom</A></TD><TD ><A HREF = "compute_dihedral_local.html">dihedral/local</A></TD><TD ><A HREF = "compute_dilatation_atom.html">dilatation/atom</A></TD><TD ><A HREF = "compute_displace_atom.html">displace/atom</A></TD><TD ><A HREF = "compute_erotate_asphere.html">erotate/asphere</A></TD><TD ><A HREF = "compute_erotate_rigid.html">erotate/rigid</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "compute_erotate_sphere.html">erotate/sphere</A></TD><TD ><A HREF = "compute_erotate_sphere_atom.html">erotate/sphere/atom</A></TD><TD ><A HREF = "compute_event_displace.html">event/displace</A></TD><TD ><A HREF = "compute_group_group.html">group/group</A></TD><TD ><A HREF = "compute_gyration.html">gyration</A></TD><TD ><A HREF = "compute_gyration_chunk.html">gyration/chunk</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "compute_heat_flux.html">heat/flux</A></TD><TD ><A HREF = "compute_improper_local.html">improper/local</A></TD><TD ><A HREF = "compute_inertia_chunk.html">inertia/chunk</A></TD><TD ><A HREF = "compute_ke.html">ke</A></TD><TD ><A HREF = "compute_ke_atom.html">ke/atom</A></TD><TD ><A HREF = "compute_ke_rigid.html">ke/rigid</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "compute_msd.html">msd</A></TD><TD ><A HREF = "compute_msd_chunk.html">msd/chunk</A></TD><TD ><A HREF = "compute_msd_nongauss.html">msd/nongauss</A></TD><TD ><A HREF = "compute_omega_chunk.html">omega/chunk</A></TD><TD ><A HREF = "compute_pair.html">pair</A></TD><TD ><A HREF = "compute_pair_local.html">pair/local</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "compute_pe.html">pe (c)</A></TD><TD ><A HREF = "compute_pe_atom.html">pe/atom</A></TD><TD ><A HREF = "compute_plasticity_atom.html">plasticity/atom</A></TD><TD ><A HREF = "compute_pressure.html">pressure (c)</A></TD><TD ><A HREF = "compute_property_atom.html">property/atom</A></TD><TD ><A HREF = "compute_property_local.html">property/local</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "compute_property_chunk.html">property/chunk</A></TD><TD ><A HREF = "compute_rdf.html">rdf</A></TD><TD ><A HREF = "compute_reduce.html">reduce</A></TD><TD ><A HREF = "compute_reduce.html">reduce/region</A></TD><TD ><A HREF = "compute_slice.html">slice</A></TD><TD ><A HREF = "compute_sna.html">sna/atom</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "compute_sna.html">snad/atom</A></TD><TD ><A HREF = "compute_sna.html">snav/atom</A></TD><TD ><A HREF = "compute_stress_atom.html">stress/atom</A></TD><TD ><A HREF = "compute_temp.html">temp (c)</A></TD><TD ><A HREF = "compute_temp_asphere.html">temp/asphere</A></TD><TD ><A HREF = "compute_temp_com.html">temp/com</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "compute_temp_chunk.html">temp/chunk</A></TD><TD ><A HREF = "compute_temp_deform.html">temp/deform</A></TD><TD ><A HREF = "compute_temp_partial.html">temp/partial (c)</A></TD><TD ><A HREF = "compute_temp_profile.html">temp/profile</A></TD><TD ><A HREF = "compute_temp_ramp.html">temp/ramp</A></TD><TD ><A HREF = "compute_temp_region.html">temp/region</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "compute_temp_sphere.html">temp/sphere</A></TD><TD ><A HREF = "compute_ti.html">ti</A></TD><TD ><A HREF = "compute_torque_chunk.html">torque/chunk</A></TD><TD ><A HREF = "compute_vacf.html">vacf</A></TD><TD ><A HREF = "compute_vcm_chunk.html">vcm/chunk</A></TD><TD ><A HREF = "compute_voronoi_atom.html">voronoi/atom</A> 
 </TD></TR></TABLE></DIV>
 
 <P>These are additional compute styles in USER packages, which can be
diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt
index 7849ef3e4c..92d6a6d350 100644
--- a/doc/Section_commands.txt
+++ b/doc/Section_commands.txt
@@ -641,6 +641,7 @@ letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
 KOKKOS, o = USER-OMP, t = OPT.
 
 "angle/local"_compute_angle_local.html,
+"angmom/chunk"_compute_angmom_chunk.html,
 "body/local"_compute_body_local.html,
 "bond/local"_compute_bond_local.html,
 "centro/atom"_compute_centro_atom.html,
@@ -672,6 +673,7 @@ KOKKOS, o = USER-OMP, t = OPT.
 "msd"_compute_msd.html,
 "msd/chunk"_compute_msd_chunk.html,
 "msd/nongauss"_compute_msd_nongauss.html,
+"omega/chunk"_compute_omega_chunk.html,
 "pair"_compute_pair.html,
 "pair/local"_compute_pair_local.html,
 "pe (c)"_compute_pe.html,
diff --git a/doc/compute_angmom_chunk.html b/doc/compute_angmom_chunk.html
new file mode 100644
index 0000000000..24ee7fdc55
--- /dev/null
+++ b/doc/compute_angmom_chunk.html
@@ -0,0 +1,94 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
+
+
+
+
+
+
+<HR>
+
+<H3>compute angmom/chunk command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID angmom/chunk chunkID 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>angmom/molecule = style name of this compute command
+<LI>chunkID = ID of <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 fluid angmom/chunk molchunk 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the angular momemtum of multiple
+chunks of atoms.
+</P>
+<P>In LAMMPS, chunks are collections of atoms defined by a <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command, which assigns each atom
+to a single chunk (or no chunk).  The ID for this command is specified
+as chunkID.  For example, a single chunk could be the atoms in a
+molecule or atoms in a spatial bin.  See the <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> doc page and "<A HREF = "Section_howto.html#howto_23">Section_howto
+23</A> for details of how chunks can be
+defined and examples of how they can be used to measure properties of
+a system.
+</P>
+<P>This compute calculates the 3 components of the angular momentum
+vector for each chunk, due to the velocity/momentum of the individual
+atoms in the chunk around the center-of-mass of the chunk.  The
+calculation includes all effects due to atoms passing thru periodic
+boundaries.
+</P>
+<P>Note that only atoms in the specified group contribute to the
+calculation.  The <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command
+defines its own group; atoms will have a chunk ID = 0 if they are not
+in that group, signifying they are not assigned to a chunk, and will
+thus also not contribute to this calculation.  You can specify the
+"all" group for this command if you simply want to include atoms with
+non-zero chunk IDs.
+</P>
+<P>IMPORTANT NOTE: The coordinates of an atom contribute to the chunk's
+angular momentum in "unwrapped" form, by using the image flags
+associated with each atom.  See the <A HREF = "dump.html">dump custom</A> command
+for a discussion of "unwrapped" coordinates.  See the Atoms section of
+the <A HREF = "read_data.html">read_data</A> command for a discussion of image flags
+and how they are set for each atom.  You can reset the image flags
+(e.g. to 0) before invoking this compute by using the <A HREF = "set.html">set
+image</A> command.
+</P>
+<P>The simplest way to output the results of the compute angmom/chunk
+calculation to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A>
+command, for example:
+</P>
+<PRE>compute cc1 all chunk/atom molecule
+compute myChunk all angmom/chunk cc1
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector 
+</PRE>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global array where the number of rows = the
+number of chunks <I>Nchunk</I> as calculated by the specified <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command.  The number of columns =
+3 for the 3 xyz components of the angular momentum for each chunk.
+These values can be accessed by any command that uses global array
+values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
+15</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The array values are "intensive".  The array values will be in
+mass-velocity-distance <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "variable.html">variable angmom() function</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_angmom_chunk.txt b/doc/compute_angmom_chunk.txt
new file mode 100644
index 0000000000..26fe5a5ec6
--- /dev/null
+++ b/doc/compute_angmom_chunk.txt
@@ -0,0 +1,89 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+compute angmom/chunk command :h3
+
+[Syntax:]
+
+compute ID group-ID angmom/chunk chunkID :pre
+
+ID, group-ID are documented in "compute"_compute.html command
+angmom/molecule = style name of this compute command
+chunkID = ID of "compute chunk/atom"_compute_chunk_atom.html command :ul
+
+[Examples:]
+
+compute 1 fluid angmom/chunk molchunk :pre
+
+[Description:]
+
+Define a computation that calculates the angular momemtum of multiple
+chunks of atoms.
+
+In LAMMPS, chunks are collections of atoms defined by a "compute
+chunk/atom"_compute_chunk_atom.html command, which assigns each atom
+to a single chunk (or no chunk).  The ID for this command is specified
+as chunkID.  For example, a single chunk could be the atoms in a
+molecule or atoms in a spatial bin.  See the "compute
+chunk/atom"_compute_chunk_atom.html doc page and ""Section_howto
+23"_Section_howto.html#howto_23 for details of how chunks can be
+defined and examples of how they can be used to measure properties of
+a system.
+
+This compute calculates the 3 components of the angular momentum
+vector for each chunk, due to the velocity/momentum of the individual
+atoms in the chunk around the center-of-mass of the chunk.  The
+calculation includes all effects due to atoms passing thru periodic
+boundaries.
+
+Note that only atoms in the specified group contribute to the
+calculation.  The "compute chunk/atom"_compute_chunk_atom.html command
+defines its own group; atoms will have a chunk ID = 0 if they are not
+in that group, signifying they are not assigned to a chunk, and will
+thus also not contribute to this calculation.  You can specify the
+"all" group for this command if you simply want to include atoms with
+non-zero chunk IDs.
+
+IMPORTANT NOTE: The coordinates of an atom contribute to the chunk's
+angular momentum in "unwrapped" form, by using the image flags
+associated with each atom.  See the "dump custom"_dump.html command
+for a discussion of "unwrapped" coordinates.  See the Atoms section of
+the "read_data"_read_data.html command for a discussion of image flags
+and how they are set for each atom.  You can reset the image flags
+(e.g. to 0) before invoking this compute by using the "set
+image"_set.html command.
+
+The simplest way to output the results of the compute angmom/chunk
+calculation to a file is to use the "fix ave/time"_fix_ave_time.html
+command, for example:
+
+compute cc1 all chunk/atom molecule
+compute myChunk all angmom/chunk cc1
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector :pre
+
+[Output info:]
+
+This compute calculates a global array where the number of rows = the
+number of chunks {Nchunk} as calculated by the specified "compute
+chunk/atom"_compute_chunk_atom.html command.  The number of columns =
+3 for the 3 xyz components of the angular momentum for each chunk.
+These values can be accessed by any command that uses global array
+values from a compute as input.  See "Section_howto
+15"_Section_howto.html#howto_15 for an overview of LAMMPS output
+options.
+
+The array values are "intensive".  The array values will be in
+mass-velocity-distance "units"_units.html.
+
+[Restrictions:] none
+
+[Related commands:]
+
+"variable angmom() function"_variable.html
+
+[Default:] none
diff --git a/doc/compute_omega_chunk.html b/doc/compute_omega_chunk.html
new file mode 100644
index 0000000000..b91a512b59
--- /dev/null
+++ b/doc/compute_omega_chunk.html
@@ -0,0 +1,94 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
+
+
+
+
+
+
+<HR>
+
+<H3>compute omega/chunk command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID omega/chunk chunkID 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>omega/molecule = style name of this compute command
+<LI>chunkID = ID of <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 fluid omega/chunk molchunk 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the angular velocity (omega) of
+multiple chunks of atoms.
+</P>
+<P>In LAMMPS, chunks are collections of atoms defined by a <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command, which assigns each atom
+to a single chunk (or no chunk).  The ID for this command is specified
+as chunkID.  For example, a single chunk could be the atoms in a
+molecule or atoms in a spatial bin.  See the <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> doc page and "<A HREF = "Section_howto.html#howto_23">Section_howto
+23</A> for details of how chunks can be
+defined and examples of how they can be used to measure properties of
+a system.
+</P>
+<P>This compute calculates the 3 components of the angular velocity
+vector for each chunk, via the formula L = Iw where L is the angular
+momentum vector of the chunk, I is its moment of inertia tensor, and w
+is omega = angular velocity of the chunk.  The calculation includes
+all effects due to atoms passing thru periodic boundaries.
+</P>
+<P>Note that only atoms in the specified group contribute to the
+calculation.  The <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command
+defines its own group; atoms will have a chunk ID = 0 if they are not
+in that group, signifying they are not assigned to a chunk, and will
+thus also not contribute to this calculation.  You can specify the
+"all" group for this command if you simply want to include atoms with
+non-zero chunk IDs.
+</P>
+<P>IMPORTANT NOTE: The coordinates of an atom contribute to the chunk's
+angular velocity in "unwrapped" form, by using the image flags
+associated with each atom.  See the <A HREF = "dump.html">dump custom</A> command
+for a discussion of "unwrapped" coordinates.  See the Atoms section of
+the <A HREF = "read_data.html">read_data</A> command for a discussion of image flags
+and how they are set for each atom.  You can reset the image flags
+(e.g. to 0) before invoking this compute by using the <A HREF = "set.html">set
+image</A> command.
+</P>
+<P>The simplest way to output the results of the compute omega/chunk
+calculation to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A>
+command, for example:
+</P>
+<PRE>compute cc1 all chunk/atom molecule
+compute myChunk all omega/chunk cc1
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector 
+</PRE>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global array where the number of rows = the
+number of chunks <I>Nchunk</I> as calculated by the specified <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command.  The number of columns =
+3 for the 3 xyz components of the angular velocity for each chunk.
+These values can be accessed by any command that uses global array
+values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
+15</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The array values are "intensive".  The array values will be in
+velocity/distance <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "variable.html">variable omega() function</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_omega_chunk.txt b/doc/compute_omega_chunk.txt
new file mode 100644
index 0000000000..b829bc6cdb
--- /dev/null
+++ b/doc/compute_omega_chunk.txt
@@ -0,0 +1,89 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+compute omega/chunk command :h3
+
+[Syntax:]
+
+compute ID group-ID omega/chunk chunkID :pre
+
+ID, group-ID are documented in "compute"_compute.html command
+omega/molecule = style name of this compute command
+chunkID = ID of "compute chunk/atom"_compute_chunk_atom.html command :ul
+
+[Examples:]
+
+compute 1 fluid omega/chunk molchunk :pre
+
+[Description:]
+
+Define a computation that calculates the angular velocity (omega) of
+multiple chunks of atoms.
+
+In LAMMPS, chunks are collections of atoms defined by a "compute
+chunk/atom"_compute_chunk_atom.html command, which assigns each atom
+to a single chunk (or no chunk).  The ID for this command is specified
+as chunkID.  For example, a single chunk could be the atoms in a
+molecule or atoms in a spatial bin.  See the "compute
+chunk/atom"_compute_chunk_atom.html doc page and ""Section_howto
+23"_Section_howto.html#howto_23 for details of how chunks can be
+defined and examples of how they can be used to measure properties of
+a system.
+
+This compute calculates the 3 components of the angular velocity
+vector for each chunk, via the formula L = Iw where L is the angular
+momentum vector of the chunk, I is its moment of inertia tensor, and w
+is omega = angular velocity of the chunk.  The calculation includes
+all effects due to atoms passing thru periodic boundaries.
+
+Note that only atoms in the specified group contribute to the
+calculation.  The "compute chunk/atom"_compute_chunk_atom.html command
+defines its own group; atoms will have a chunk ID = 0 if they are not
+in that group, signifying they are not assigned to a chunk, and will
+thus also not contribute to this calculation.  You can specify the
+"all" group for this command if you simply want to include atoms with
+non-zero chunk IDs.
+
+IMPORTANT NOTE: The coordinates of an atom contribute to the chunk's
+angular velocity in "unwrapped" form, by using the image flags
+associated with each atom.  See the "dump custom"_dump.html command
+for a discussion of "unwrapped" coordinates.  See the Atoms section of
+the "read_data"_read_data.html command for a discussion of image flags
+and how they are set for each atom.  You can reset the image flags
+(e.g. to 0) before invoking this compute by using the "set
+image"_set.html command.
+
+The simplest way to output the results of the compute omega/chunk
+calculation to a file is to use the "fix ave/time"_fix_ave_time.html
+command, for example:
+
+compute cc1 all chunk/atom molecule
+compute myChunk all omega/chunk cc1
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector :pre
+
+[Output info:]
+
+This compute calculates a global array where the number of rows = the
+number of chunks {Nchunk} as calculated by the specified "compute
+chunk/atom"_compute_chunk_atom.html command.  The number of columns =
+3 for the 3 xyz components of the angular velocity for each chunk.
+These values can be accessed by any command that uses global array
+values from a compute as input.  See "Section_howto
+15"_Section_howto.html#howto_15 for an overview of LAMMPS output
+options.
+
+The array values are "intensive".  The array values will be in
+velocity/distance "units"_units.html.
+
+[Restrictions:] none
+
+[Related commands:]
+
+"variable omega() function"_variable.html
+
+[Default:] none
diff --git a/doc/read_restart.html b/doc/read_restart.html
index 40f2013c1d..b09239f1f7 100644
--- a/doc/read_restart.html
+++ b/doc/read_restart.html
@@ -15,10 +15,9 @@
 </P>
 <PRE>read_restart file flag 
 </PRE>
-<UL><LI>file = name of binary restart file to read in 
+<UL><LI>file = name of binary restart file to read in
+<LI>flag = remap (optional) 
 </UL>
-<P>flag = remap (optional)
-</P>
 <P><B>Examples:</B>
 </P>
 <PRE>read_restart save.10000
@@ -51,7 +50,7 @@ that atoms were "lost" when the file is read.  This error should be
 reported to the LAMMPS developers so the invalid writing of the
 restart file can be fixed.  If you still wish to use the restart file,
 the optional <I>remap</I> flag can be appended to the read_restart command.
-This will avoid the error, by explicitly remapping each atom back into
+This should avoid the error, by explicitly remapping each atom back into
 the simulation box, updating image flags for the atom appropriately.
 </P>
 <P>Restart files are saved in binary format to enable exact restarts,
diff --git a/doc/read_restart.txt b/doc/read_restart.txt
index 42c49643d8..08b2ff3ea6 100644
--- a/doc/read_restart.txt
+++ b/doc/read_restart.txt
@@ -12,8 +12,8 @@ read_restart command :h3
 
 read_restart file flag :pre
 
-file = name of binary restart file to read in :ul
-flag = remap (optional)
+file = name of binary restart file to read in
+flag = remap (optional) :ul
 
 [Examples:]
 
@@ -47,7 +47,7 @@ that atoms were "lost" when the file is read.  This error should be
 reported to the LAMMPS developers so the invalid writing of the
 restart file can be fixed.  If you still wish to use the restart file,
 the optional {remap} flag can be appended to the read_restart command.
-This will avoid the error, by explicitly remapping each atom back into
+This should avoid the error, by explicitly remapping each atom back into
 the simulation box, updating image flags for the atom appropriately.
 
 Restart files are saved in binary format to enable exact restarts,
-- 
GitLab


From 66b96690aec323386820a979b67a09ae66662968 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 25 Mar 2015 15:50:57 +0000
Subject: [PATCH 385/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13286
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/compute_angmom_chunk.cpp | 255 +++++++++++++++++++++++++++
 src/compute_angmom_chunk.h   |  75 ++++++++
 src/compute_omega_chunk.cpp  | 333 +++++++++++++++++++++++++++++++++++
 src/compute_omega_chunk.h    |  77 ++++++++
 src/compute_torque_chunk.cpp |   6 +-
 5 files changed, 743 insertions(+), 3 deletions(-)
 create mode 100644 src/compute_angmom_chunk.cpp
 create mode 100644 src/compute_angmom_chunk.h
 create mode 100644 src/compute_omega_chunk.cpp
 create mode 100644 src/compute_omega_chunk.h

diff --git a/src/compute_angmom_chunk.cpp b/src/compute_angmom_chunk.cpp
new file mode 100644
index 0000000000..9ea02aa6e7
--- /dev/null
+++ b/src/compute_angmom_chunk.cpp
@@ -0,0 +1,255 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "string.h"
+#include "compute_angmom_chunk.h"
+#include "atom.h"
+#include "update.h"
+#include "modify.h"
+#include "compute_chunk_atom.h"
+#include "domain.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+ComputeAngmomChunk::ComputeAngmomChunk(LAMMPS *lmp, int narg, char **arg) : 
+  Compute(lmp, narg, arg)
+{
+  if (narg != 4) error->all(FLERR,"Illegal compute angmom/chunk command");
+
+  array_flag = 1;
+  size_array_cols = 3;
+  size_array_rows = 0;
+  size_array_rows_variable = 1;
+  extarray = 0;
+
+  // ID of compute chunk/atom
+
+  int n = strlen(arg[3]) + 1;
+  idchunk = new char[n];
+  strcpy(idchunk,arg[3]);
+
+  init();
+
+  // chunk-based data
+
+  nchunk = 1;
+  maxchunk = 0;
+  massproc = masstotal = NULL;
+  com = comall = NULL;
+  angmom = angmomall = NULL;
+  allocate();
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeAngmomChunk::~ComputeAngmomChunk()
+{
+  delete [] idchunk;
+  memory->destroy(massproc);
+  memory->destroy(masstotal);
+  memory->destroy(com);
+  memory->destroy(comall);
+  memory->destroy(angmom);
+  memory->destroy(angmomall);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeAngmomChunk::init()
+{
+  int icompute = modify->find_compute(idchunk);
+  if (icompute < 0)
+    error->all(FLERR,"Chunk/atom compute does not exist for "
+               "compute angmom/chunk");
+  cchunk = (ComputeChunkAtom *) modify->compute[icompute];
+  if (strcmp(cchunk->style,"chunk/atom") != 0)
+    error->all(FLERR,"Compute angmom/chunk does not use chunk/atom compute");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeAngmomChunk::compute_array()
+{
+  int i,index;
+  double dx,dy,dz,massone;
+  double unwrap[3];
+
+  invoked_array = update->ntimestep;
+
+  // compute chunk/atom assigns atoms to chunk IDs
+  // extract ichunk index vector from compute
+  // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms
+
+  nchunk = cchunk->setup_chunks();
+  cchunk->compute_ichunk();
+  int *ichunk = cchunk->ichunk;
+
+  if (nchunk > maxchunk) allocate();
+  size_array_rows = nchunk;
+
+  // zero local per-chunk values
+
+  for (int i = 0; i < nchunk; i++) {
+    massproc[i] = 0.0;
+    com[i][0] = com[i][1] = com[i][2] = 0.0;
+    angmom[i][0] = angmom[i][1] = angmom[i][2] = 0.0;
+  }
+
+  // compute COM for each chunk
+
+  double **x = atom->x;
+  int *mask = atom->mask;
+  int *type = atom->type;
+  imageint *image = atom->image;
+  double *mass = atom->mass;
+  double *rmass = atom->rmass;
+  int nlocal = atom->nlocal;
+
+  for (int i = 0; i < nlocal; i++)
+    if (mask[i] & groupbit) {
+      index = ichunk[i]-1;
+      if (index < 0) continue;
+      if (rmass) massone = rmass[i];
+      else massone = mass[type[i]];
+      domain->unmap(x[i],image[i],unwrap);
+      massproc[index] += massone;
+      com[index][0] += unwrap[0] * massone;
+      com[index][1] += unwrap[1] * massone;
+      com[index][2] += unwrap[2] * massone;
+    }
+
+  MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world);
+  MPI_Allreduce(&com[0][0],&comall[0][0],3*nchunk,MPI_DOUBLE,MPI_SUM,world);
+
+  for (int i = 0; i < nchunk; i++) {
+    comall[i][0] /= masstotal[i];
+    comall[i][1] /= masstotal[i];
+    comall[i][2] /= masstotal[i];
+  }
+
+  // compute angmom for each chunk
+
+  double **v = atom->v;
+
+  for (i = 0; i < nlocal; i++)
+    if (mask[i] & groupbit) {
+      index = ichunk[i]-1;
+      if (index < 0) continue;
+      domain->unmap(x[i],image[i],unwrap);
+      dx = unwrap[0] - comall[index][0];
+      dy = unwrap[1] - comall[index][1];
+      dz = unwrap[2] - comall[index][2];
+      if (rmass) massone = rmass[i];
+      else massone = mass[type[i]];
+      angmom[i][0] += massone * (dy*v[i][2] - dz*v[i][1]);
+      angmom[i][1] += massone * (dz*v[i][0] - dx*v[i][2]);
+      angmom[i][2] += massone * (dx*v[i][1] - dy*v[i][0]);
+    }
+
+  MPI_Allreduce(&angmom[0][0],&angmomall[0][0],3*nchunk,
+                MPI_DOUBLE,MPI_SUM,world);
+}
+
+/* ----------------------------------------------------------------------
+   lock methods: called by fix ave/time
+   these methods insure vector/array size is locked for Nfreq epoch
+     by passing lock info along to compute chunk/atom
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   increment lock counter
+------------------------------------------------------------------------- */
+
+void ComputeAngmomChunk::lock_enable()
+{
+  cchunk->lockcount++;
+}
+
+/* ----------------------------------------------------------------------
+   decrement lock counter in compute chunk/atom, it if still exists
+------------------------------------------------------------------------- */
+
+void ComputeAngmomChunk::lock_disable()
+{
+  int icompute = modify->find_compute(idchunk);
+  if (icompute >= 0) {
+    cchunk = (ComputeChunkAtom *) modify->compute[icompute];
+    cchunk->lockcount--;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   calculate and return # of chunks = length of vector/array
+------------------------------------------------------------------------- */
+
+int ComputeAngmomChunk::lock_length()
+{
+  nchunk = cchunk->setup_chunks();
+  return nchunk;
+}
+
+/* ----------------------------------------------------------------------
+   set the lock from startstep to stopstep
+------------------------------------------------------------------------- */
+
+void ComputeAngmomChunk::lock(Fix *fixptr, bigint startstep, bigint stopstep)
+{
+  cchunk->lock(fixptr,startstep,stopstep);
+}
+
+/* ----------------------------------------------------------------------
+   unset the lock
+------------------------------------------------------------------------- */
+
+void ComputeAngmomChunk::unlock(Fix *fixptr)
+{
+  cchunk->unlock(fixptr);
+}
+
+/* ----------------------------------------------------------------------
+   free and reallocate per-chunk arrays
+------------------------------------------------------------------------- */
+
+void ComputeAngmomChunk::allocate()
+{
+  memory->destroy(massproc);
+  memory->destroy(masstotal);
+  memory->destroy(com);
+  memory->destroy(comall);
+  memory->destroy(angmom);
+  memory->destroy(angmomall);
+  maxchunk = nchunk;
+  memory->create(massproc,maxchunk,"angmom/chunk:massproc");
+  memory->create(masstotal,maxchunk,"angmom/chunk:masstotal");
+  memory->create(com,maxchunk,3,"angmom/chunk:com");
+  memory->create(comall,maxchunk,3,"angmom/chunk:comall");
+  memory->create(angmom,maxchunk,3,"angmom/chunk:angmom");
+  memory->create(angmomall,maxchunk,3,"angmom/chunk:angmomall");
+  array = angmomall;
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local data
+------------------------------------------------------------------------- */
+
+double ComputeAngmomChunk::memory_usage()
+{
+  double bytes = (bigint) maxchunk * 2 * sizeof(double);
+  bytes += (bigint) maxchunk * 2*3 * sizeof(double);
+  bytes += (bigint) maxchunk * 2*3 * sizeof(double);
+  return bytes;
+}
diff --git a/src/compute_angmom_chunk.h b/src/compute_angmom_chunk.h
new file mode 100644
index 0000000000..66a57201d0
--- /dev/null
+++ b/src/compute_angmom_chunk.h
@@ -0,0 +1,75 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+
+ComputeStyle(angmom/chunk,ComputeAngmomChunk)
+
+#else
+
+#ifndef LMP_COMPUTE_ANGMOM_CHUNK_H
+#define LMP_COMPUTE_ANGMOM_CHUNK_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputeAngmomChunk : public Compute {
+ public:
+  ComputeAngmomChunk(class LAMMPS *, int, char **);
+  ~ComputeAngmomChunk();
+  void init();
+  void compute_array();
+
+  void lock_enable();
+  void lock_disable();
+  int lock_length();
+  void lock(class Fix *, bigint, bigint);
+  void unlock(class Fix *);
+
+  double memory_usage();
+
+ private:
+  int nchunk,maxchunk;
+  char *idchunk;
+  class ComputeChunkAtom *cchunk;
+
+  double *massproc,*masstotal;
+  double **com,**comall;
+  double **angmom,**angmomall;
+
+  void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Chunk/atom compute does not exist for compute angmom/chunk
+
+Self-explanatory.
+
+E: Compute angmom/chunk does not use chunk/atom compute
+
+The style of the specified compute is not chunk/atom.
+
+*/
diff --git a/src/compute_omega_chunk.cpp b/src/compute_omega_chunk.cpp
new file mode 100644
index 0000000000..ba0e0aef69
--- /dev/null
+++ b/src/compute_omega_chunk.cpp
@@ -0,0 +1,333 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "string.h"
+#include "compute_omega_chunk.h"
+#include "atom.h"
+#include "update.h"
+#include "modify.h"
+#include "compute_chunk_atom.h"
+#include "domain.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+ComputeOmegaChunk::ComputeOmegaChunk(LAMMPS *lmp, int narg, char **arg) : 
+  Compute(lmp, narg, arg)
+{
+  if (narg != 4) error->all(FLERR,"Illegal compute omega/chunk command");
+
+  array_flag = 1;
+  size_array_cols = 3;
+  size_array_rows = 0;
+  size_array_rows_variable = 1;
+  extarray = 0;
+
+  // ID of compute chunk/atom
+
+  int n = strlen(arg[3]) + 1;
+  idchunk = new char[n];
+  strcpy(idchunk,arg[3]);
+
+  init();
+
+  // chunk-based data
+
+  nchunk = 1;
+  maxchunk = 0;
+  massproc = masstotal = NULL;
+  com = comall = NULL;
+  angmom = angmomall = NULL;
+  allocate();
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeOmegaChunk::~ComputeOmegaChunk()
+{
+  delete [] idchunk;
+  memory->destroy(massproc);
+  memory->destroy(masstotal);
+  memory->destroy(com);
+  memory->destroy(comall);
+  memory->destroy(angmom);
+  memory->destroy(angmomall);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeOmegaChunk::init()
+{
+  int icompute = modify->find_compute(idchunk);
+  if (icompute < 0)
+    error->all(FLERR,"Chunk/atom compute does not exist for "
+               "compute omega/chunk");
+  cchunk = (ComputeChunkAtom *) modify->compute[icompute];
+  if (strcmp(cchunk->style,"chunk/atom") != 0)
+    error->all(FLERR,"Compute omega/chunk does not use chunk/atom compute");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeOmegaChunk::compute_array()
+{
+  int i,j,index;
+  double dx,dy,dz,massone;
+  double unwrap[3];
+
+  invoked_array = update->ntimestep;
+
+  // compute chunk/atom assigns atoms to chunk IDs
+  // extract ichunk index vector from compute
+  // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms
+
+  nchunk = cchunk->setup_chunks();
+  cchunk->compute_ichunk();
+  int *ichunk = cchunk->ichunk;
+
+  if (nchunk > maxchunk) allocate();
+  size_array_rows = nchunk;
+
+  // zero local per-chunk values
+
+  for (int i = 0; i < nchunk; i++) {
+    massproc[i] = 0.0;
+    com[i][0] = com[i][1] = com[i][2] = 0.0;
+    for (j = 0; j < 6; j++) inertia[i][j] = 0.0;
+    angmom[i][0] = angmom[i][1] = angmom[i][2] = 0.0;
+    omega[i][0] = omega[i][1] = omega[i][2] = 0.0;
+  }
+
+  // compute COM for each chunk
+
+  double **x = atom->x;
+  int *mask = atom->mask;
+  int *type = atom->type;
+  imageint *image = atom->image;
+  double *mass = atom->mass;
+  double *rmass = atom->rmass;
+  int nlocal = atom->nlocal;
+
+  for (int i = 0; i < nlocal; i++)
+    if (mask[i] & groupbit) {
+      index = ichunk[i]-1;
+      if (index < 0) continue;
+      if (rmass) massone = rmass[i];
+      else massone = mass[type[i]];
+      domain->unmap(x[i],image[i],unwrap);
+      massproc[index] += massone;
+      com[index][0] += unwrap[0] * massone;
+      com[index][1] += unwrap[1] * massone;
+      com[index][2] += unwrap[2] * massone;
+    }
+
+  MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world);
+  MPI_Allreduce(&com[0][0],&comall[0][0],3*nchunk,MPI_DOUBLE,MPI_SUM,world);
+
+  for (int i = 0; i < nchunk; i++) {
+    comall[i][0] /= masstotal[i];
+    comall[i][1] /= masstotal[i];
+    comall[i][2] /= masstotal[i];
+  }
+
+  // compute inertia tensor for each chunk
+
+  for (i = 0; i < nlocal; i++)
+    if (mask[i] & groupbit) {
+      index = ichunk[i]-1;
+      if (index < 0) continue;
+      if (rmass) massone = rmass[i];
+      else massone = mass[type[i]];
+      domain->unmap(x[i],image[i],unwrap);
+      dx = unwrap[0] - comall[index][0];
+      dy = unwrap[1] - comall[index][1];
+      dz = unwrap[2] - comall[index][2];
+      inertia[index][0] += massone * (dy*dy + dz*dz);
+      inertia[index][1] += massone * (dx*dx + dz*dz);
+      inertia[index][2] += massone * (dx*dx + dy*dy);
+      inertia[index][3] -= massone * dx*dy;
+      inertia[index][4] -= massone * dy*dz;
+      inertia[index][5] -= massone * dx*dz;
+    }
+
+  MPI_Allreduce(&inertia[0][0],&inertiaall[0][0],6*nchunk,
+                MPI_DOUBLE,MPI_SUM,world);
+
+  // compute angmom for each chunk
+
+  double **v = atom->v;
+
+  for (i = 0; i < nlocal; i++)
+    if (mask[i] & groupbit) {
+      index = ichunk[i]-1;
+      if (index < 0) continue;
+      domain->unmap(x[i],image[i],unwrap);
+      dx = unwrap[0] - comall[index][0];
+      dy = unwrap[1] - comall[index][1];
+      dz = unwrap[2] - comall[index][2];
+      if (rmass) massone = rmass[i];
+      else massone = mass[type[i]];
+      angmom[i][0] += massone * (dy*v[i][2] - dz*v[i][1]);
+      angmom[i][1] += massone * (dz*v[i][0] - dx*v[i][2]);
+      angmom[i][2] += massone * (dx*v[i][1] - dy*v[i][0]);
+    }
+
+  MPI_Allreduce(&angmom[0][0],&angmomall[0][0],3*nchunk,
+                MPI_DOUBLE,MPI_SUM,world);
+
+  // compute omega for each chunk from L = Iw, inverting I to solve for w
+
+  double ione[3][3],inverse[3][3];
+
+  for (i = 0; i < nchunk; i++) {
+    ione[0][0] = inertiaall[i][0];
+    ione[1][1] = inertiaall[i][1];
+    ione[2][2] = inertiaall[i][2];
+    ione[0][1] = inertiaall[i][3];
+    ione[1][2] = inertiaall[i][4];
+    ione[0][2] = inertiaall[i][5];
+    ione[1][0] = ione[0][1];
+    ione[2][1] = ione[1][2];
+    ione[2][0] = ione[0][2];
+
+    inverse[0][0] = ione[1][1]*ione[2][2] - ione[1][2]*ione[2][1];
+    inverse[0][1] = -(ione[0][1]*ione[2][2] - ione[0][2]*ione[2][1]);
+    inverse[0][2] = ione[0][1]*ione[1][2] - ione[0][2]*ione[1][1];
+
+    inverse[1][0] = -(ione[1][0]*ione[2][2] - ione[1][2]*ione[2][0]);
+    inverse[1][1] = ione[0][0]*ione[2][2] - ione[0][2]*ione[2][0];
+    inverse[1][2] = -(ione[0][0]*ione[1][2] - ione[0][2]*ione[1][0]);
+
+    inverse[2][0] = ione[1][0]*ione[2][1] - ione[1][1]*ione[2][0];
+    inverse[2][1] = -(ione[0][0]*ione[2][1] - ione[0][1]*ione[2][0]);
+    inverse[2][2] = ione[0][0]*ione[1][1] - ione[0][1]*ione[1][0];
+
+    double determinant = ione[0][0]*ione[1][1]*ione[2][2] +
+      ione[0][1]*ione[1][2]*ione[2][0] + ione[0][2]*ione[1][0]*ione[2][1] -
+      ione[0][0]*ione[1][2]*ione[2][1] - ione[0][1]*ione[1][0]*ione[2][2] -
+      ione[2][0]*ione[1][1]*ione[0][2];
+    
+    if (determinant > 0.0)
+      for (int i = 0; i < 3; i++)
+        for (int j = 0; j < 3; j++)
+          inverse[i][j] /= determinant;
+    
+    omega[i][0] = inverse[0][0]*angmom[i][0] + inverse[0][1]*angmom[i][1] +
+      inverse[0][2]*angmom[i][2];
+    omega[i][1] = inverse[1][0]*angmom[i][0] + inverse[1][1]*angmom[i][1] +
+      inverse[1][2]*angmom[i][2];
+    omega[i][2] = inverse[2][0]*angmom[i][0] + inverse[2][1]*angmom[i][1] +
+      inverse[2][2]*angmom[i][2];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   lock methods: called by fix ave/time
+   these methods insure vector/array size is locked for Nfreq epoch
+     by passing lock info along to compute chunk/atom
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   increment lock counter
+------------------------------------------------------------------------- */
+
+void ComputeOmegaChunk::lock_enable()
+{
+  cchunk->lockcount++;
+}
+
+/* ----------------------------------------------------------------------
+   decrement lock counter in compute chunk/atom, it if still exists
+------------------------------------------------------------------------- */
+
+void ComputeOmegaChunk::lock_disable()
+{
+  int icompute = modify->find_compute(idchunk);
+  if (icompute >= 0) {
+    cchunk = (ComputeChunkAtom *) modify->compute[icompute];
+    cchunk->lockcount--;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   calculate and return # of chunks = length of vector/array
+------------------------------------------------------------------------- */
+
+int ComputeOmegaChunk::lock_length()
+{
+  nchunk = cchunk->setup_chunks();
+  return nchunk;
+}
+
+/* ----------------------------------------------------------------------
+   set the lock from startstep to stopstep
+------------------------------------------------------------------------- */
+
+void ComputeOmegaChunk::lock(Fix *fixptr, bigint startstep, bigint stopstep)
+{
+  cchunk->lock(fixptr,startstep,stopstep);
+}
+
+/* ----------------------------------------------------------------------
+   unset the lock
+------------------------------------------------------------------------- */
+
+void ComputeOmegaChunk::unlock(Fix *fixptr)
+{
+  cchunk->unlock(fixptr);
+}
+
+/* ----------------------------------------------------------------------
+   free and reallocate per-chunk arrays
+------------------------------------------------------------------------- */
+
+void ComputeOmegaChunk::allocate()
+{
+  memory->destroy(massproc);
+  memory->destroy(masstotal);
+  memory->destroy(com);
+  memory->destroy(comall);
+  memory->destroy(inertia);
+  memory->destroy(inertiaall);
+  memory->destroy(angmom);
+  memory->destroy(angmomall);
+  memory->destroy(omega);
+  maxchunk = nchunk;
+  memory->create(massproc,maxchunk,"omega/chunk:massproc");
+  memory->create(masstotal,maxchunk,"omega/chunk:masstotal");
+  memory->create(com,maxchunk,3,"omega/chunk:com");
+  memory->create(comall,maxchunk,3,"omega/chunk:comall");
+  memory->create(inertia,maxchunk,6,"omega/chunk:inertia");
+  memory->create(inertiaall,maxchunk,6,"omega/chunk:inertiaall");
+  memory->create(angmom,maxchunk,3,"omega/chunk:angmom");
+  memory->create(angmomall,maxchunk,3,"omega/chunk:angmomall");
+  memory->create(omega,maxchunk,3,"omega/chunk:omega");
+  array = omega;
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local data
+------------------------------------------------------------------------- */
+
+double ComputeOmegaChunk::memory_usage()
+{
+  double bytes = (bigint) maxchunk * 2 * sizeof(double);
+  bytes += (bigint) maxchunk * 2*3 * sizeof(double);
+  bytes += (bigint) maxchunk * 2*6 * sizeof(double);
+  bytes += (bigint) maxchunk * 2*3 * sizeof(double);
+  bytes += (bigint) maxchunk * 3 * sizeof(double);
+  return bytes;
+}
diff --git a/src/compute_omega_chunk.h b/src/compute_omega_chunk.h
new file mode 100644
index 0000000000..7a9fdff9c7
--- /dev/null
+++ b/src/compute_omega_chunk.h
@@ -0,0 +1,77 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+
+ComputeStyle(omega/chunk,ComputeOmegaChunk)
+
+#else
+
+#ifndef LMP_COMPUTE_OMEGA_CHUNK_H
+#define LMP_COMPUTE_OMEGA_CHUNK_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputeOmegaChunk : public Compute {
+ public:
+  ComputeOmegaChunk(class LAMMPS *, int, char **);
+  ~ComputeOmegaChunk();
+  void init();
+  void compute_array();
+
+  void lock_enable();
+  void lock_disable();
+  int lock_length();
+  void lock(class Fix *, bigint, bigint);
+  void unlock(class Fix *);
+
+  double memory_usage();
+
+ private:
+  int nchunk,maxchunk;
+  char *idchunk;
+  class ComputeChunkAtom *cchunk;
+
+  double *massproc,*masstotal;
+  double **com,**comall;
+  double **inertia,**inertiaall;
+  double **angmom,**angmomall;
+  double **omega;
+
+  void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Chunk/atom compute does not exist for compute omega/chunk
+
+Self-explanatory.
+
+E: Compute omega/chunk does not use chunk/atom compute
+
+The style of the specified compute is not chunk/atom.
+
+*/
diff --git a/src/compute_torque_chunk.cpp b/src/compute_torque_chunk.cpp
index 6b49d98f05..1a4757baf7 100644
--- a/src/compute_torque_chunk.cpp
+++ b/src/compute_torque_chunk.cpp
@@ -28,7 +28,7 @@ using namespace LAMMPS_NS;
 ComputeTorqueChunk::ComputeTorqueChunk(LAMMPS *lmp, int narg, char **arg) : 
   Compute(lmp, narg, arg)
 {
-  if (narg != 4) error->all(FLERR,"Illegal compute inertia/chunk command");
+  if (narg != 4) error->all(FLERR,"Illegal compute torque/chunk command");
 
   array_flag = 1;
   size_array_cols = 3;
@@ -235,8 +235,8 @@ void ComputeTorqueChunk::allocate()
   memory->create(masstotal,maxchunk,"torque/chunk:masstotal");
   memory->create(com,maxchunk,3,"torque/chunk:com");
   memory->create(comall,maxchunk,3,"torque/chunk:comall");
-  memory->create(torque,maxchunk,6,"torque/chunk:torque");
-  memory->create(torqueall,maxchunk,6,"torque/chunk:torqueall");
+  memory->create(torque,maxchunk,3,"torque/chunk:torque");
+  memory->create(torqueall,maxchunk,3,"torque/chunk:torqueall");
   array = torqueall;
 }
 
-- 
GitLab


From 646c13d22ec0d0c76ab9e17cc0e864b5adf42c31 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 25 Mar 2015 15:57:06 +0000
Subject: [PATCH 386/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13287
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/compute_angmom_chunk.cpp | 6 +++---
 src/compute_omega_chunk.cpp  | 6 +++---
 src/compute_torque_chunk.cpp | 6 +++---
 3 files changed, 9 insertions(+), 9 deletions(-)

diff --git a/src/compute_angmom_chunk.cpp b/src/compute_angmom_chunk.cpp
index 9ea02aa6e7..78c7190865 100644
--- a/src/compute_angmom_chunk.cpp
+++ b/src/compute_angmom_chunk.cpp
@@ -155,9 +155,9 @@ void ComputeAngmomChunk::compute_array()
       dz = unwrap[2] - comall[index][2];
       if (rmass) massone = rmass[i];
       else massone = mass[type[i]];
-      angmom[i][0] += massone * (dy*v[i][2] - dz*v[i][1]);
-      angmom[i][1] += massone * (dz*v[i][0] - dx*v[i][2]);
-      angmom[i][2] += massone * (dx*v[i][1] - dy*v[i][0]);
+      angmom[index][0] += massone * (dy*v[i][2] - dz*v[i][1]);
+      angmom[index][1] += massone * (dz*v[i][0] - dx*v[i][2]);
+      angmom[index][2] += massone * (dx*v[i][1] - dy*v[i][0]);
     }
 
   MPI_Allreduce(&angmom[0][0],&angmomall[0][0],3*nchunk,
diff --git a/src/compute_omega_chunk.cpp b/src/compute_omega_chunk.cpp
index ba0e0aef69..4e3f08d774 100644
--- a/src/compute_omega_chunk.cpp
+++ b/src/compute_omega_chunk.cpp
@@ -180,9 +180,9 @@ void ComputeOmegaChunk::compute_array()
       dz = unwrap[2] - comall[index][2];
       if (rmass) massone = rmass[i];
       else massone = mass[type[i]];
-      angmom[i][0] += massone * (dy*v[i][2] - dz*v[i][1]);
-      angmom[i][1] += massone * (dz*v[i][0] - dx*v[i][2]);
-      angmom[i][2] += massone * (dx*v[i][1] - dy*v[i][0]);
+      angmom[index][0] += massone * (dy*v[i][2] - dz*v[i][1]);
+      angmom[index][1] += massone * (dz*v[i][0] - dx*v[i][2]);
+      angmom[index][2] += massone * (dx*v[i][1] - dy*v[i][0]);
     }
 
   MPI_Allreduce(&angmom[0][0],&angmomall[0][0],3*nchunk,
diff --git a/src/compute_torque_chunk.cpp b/src/compute_torque_chunk.cpp
index 1a4757baf7..0cd69721a4 100644
--- a/src/compute_torque_chunk.cpp
+++ b/src/compute_torque_chunk.cpp
@@ -153,9 +153,9 @@ void ComputeTorqueChunk::compute_array()
       dx = unwrap[0] - comall[index][0];
       dy = unwrap[1] - comall[index][1];
       dz = unwrap[2] - comall[index][2];
-      torque[i][0] += dy*f[i][2] - dz*f[i][1];
-      torque[i][1] += dz*f[i][0] - dx*f[i][2];
-      torque[i][2] += dx*f[i][1] - dy*f[i][0];
+      torque[index][0] += dy*f[i][2] - dz*f[i][1];
+      torque[index][1] += dz*f[i][0] - dx*f[i][2];
+      torque[index][2] += dx*f[i][1] - dy*f[i][0];
     }
 
   MPI_Allreduce(&torque[0][0],&torqueall[0][0],3*nchunk,
-- 
GitLab


From cecf1b4ae6d15c808052238d1ea9864883589765 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 25 Mar 2015 16:00:42 +0000
Subject: [PATCH 387/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13288
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/RIGID/fix_rattle.cpp | 2 +-
 src/RIGID/fix_rattle.h   | 4 ----
 2 files changed, 1 insertion(+), 5 deletions(-)

diff --git a/src/RIGID/fix_rattle.cpp b/src/RIGID/fix_rattle.cpp
index e65d0b6110..59fa6ed359 100644
--- a/src/RIGID/fix_rattle.cpp
+++ b/src/RIGID/fix_rattle.cpp
@@ -831,7 +831,7 @@ bool FixRattle::check4(double **v, int m, bool checkr, bool checkv)
                       fabs(MathExtra::dot3(r03,v03)) > tol));
   if (!stat)   
      error->one(FLERR,"RATTLE velocity constraints are not satisfied "
-                "up to desired tolerance!");
+                "up to desired tolerance");
   return stat;
 }
 
diff --git a/src/RIGID/fix_rattle.h b/src/RIGID/fix_rattle.h
index ee1b2b487d..a77fac19ab 100644
--- a/src/RIGID/fix_rattle.h
+++ b/src/RIGID/fix_rattle.h
@@ -99,8 +99,4 @@ E: RATTLE velocity constraints are not satisfied up to desired tolerance
 
 Self-explanatory.
 
-E: RATTLE velocity constraints are not satisfied up to desired tolerance!
-
-UNDOCUMENTED
-
 */
-- 
GitLab


From 1576e7d57c44d8458d85976eba3e1e0c760fe427 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 25 Mar 2015 16:01:39 +0000
Subject: [PATCH 388/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13289
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/kspace.h | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/src/kspace.h b/src/kspace.h
index 316cbb68dd..a07c128ae3 100644
--- a/src/kspace.h
+++ b/src/kspace.h
@@ -222,11 +222,13 @@ Self-explanatory.
 
 E: System is not charge neutral, net charge = %g
 
-UNDOCUMENTED
+The total charge on all atoms on the system is not 0.0, which
+is not valid for the long-range Coulombic solvers.
 
 W: System is not charge neutral, net charge = %g
 
-UNDOCUMENTED
+The total charge on all atoms on the system is not 0.0, which
+is not valid for the long-range Coulombic solvers.
 
 W: For better accuracy use 'pair_modify table 0'
 
-- 
GitLab


From b977c7a13b4b59088fe475739ceb335009538980 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 25 Mar 2015 16:03:25 +0000
Subject: [PATCH 389/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13290
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/KSPACE/ewald_disp.h | 5 +++--
 1 file changed, 3 insertions(+), 2 deletions(-)

diff --git a/src/KSPACE/ewald_disp.h b/src/KSPACE/ewald_disp.h
index 3ef75c2ac0..84bf3b0e59 100644
--- a/src/KSPACE/ewald_disp.h
+++ b/src/KSPACE/ewald_disp.h
@@ -137,8 +137,9 @@ This feature is not yet supported.
 
 E: Cannot use Ewald/disp solver on system with no charge, dipole, or LJ particles
 
-No atoms in system have a non-zero charge or dipole, or are LJ particles.  Change
-charges/dipoles or change options of the kspace solver/pair style.
+No atoms in system have a non-zero charge or dipole, or are LJ
+particles.  Change charges/dipoles or change options of the kspace
+solver/pair style.
 
 W: System is not charge neutral, net charge = %g
 
-- 
GitLab


From f07750fa88ae838b01c76749a0540798ed4806e6 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 25 Mar 2015 16:08:04 +0000
Subject: [PATCH 390/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13291
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MC/fix_gcmc.cpp | 2 +-
 src/MC/fix_gcmc.h   | 4 ++--
 2 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp
index 80e81a2ac0..bc8e5b4316 100644
--- a/src/MC/fix_gcmc.cpp
+++ b/src/MC/fix_gcmc.cpp
@@ -344,7 +344,7 @@ void FixGCMC::init()
         (domain->triclinic == 1)) {
       full_flag = true;
       if (comm->me == 0) 
-        error->warning(FLERR,"fix gcmc using full_energy option");
+        error->warning(FLERR,"Fix gcmc using full_energy option");
     }
   }
   
diff --git a/src/MC/fix_gcmc.h b/src/MC/fix_gcmc.h
index b064861809..46db9ee41c 100644
--- a/src/MC/fix_gcmc.h
+++ b/src/MC/fix_gcmc.h
@@ -188,7 +188,7 @@ E: Region ID for fix gcmc does not exist
 
 Self-explanatory.
 
-W: fix gcmc using full_energy option
+W: Fix gcmc using full_energy option
 
 Fix gcmc has automatically turned on the full_energy option since it
 is required for systems like the one specified by the user. User input
@@ -245,7 +245,7 @@ E: Illegal fix gcmc gas mass <= 0
 The computed mass of the designated gas molecule or atom type was less 
 than or equal to zero.
 
-E: Cannot do gcmc on atoms in atom_modify first group
+E: Cannot do GCMC on atoms in atom_modify first group
 
 This is a restriction due to the way atoms are organized in a list to
 enable the atom_modify first command.
-- 
GitLab


From 42323f487c3e3cfd605c3c69d3e63642dcdcbf20 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 25 Mar 2015 16:09:23 +0000
Subject: [PATCH 391/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13292
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_errors.html | 2076 ++++++++++++++++++++++++++++++++-------
 doc/Section_errors.txt  | 2076 ++++++++++++++++++++++++++++++++-------
 2 files changed, 3468 insertions(+), 684 deletions(-)

diff --git a/doc/Section_errors.html b/doc/Section_errors.html
index f5976fba97..0e72c3dd08 100644
--- a/doc/Section_errors.html
+++ b/doc/Section_errors.html
@@ -204,6 +204,10 @@ setting.
 <DD>All angle coefficients must be set in the data file or by the
 angle_coeff command before running a simulation. 
 
+<DT><I>All atoms of a swapped type must have the same charge.</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>All bond coeffs are not set</I> 
 
 <DD>All bond coefficients must be set in the data file or by the
@@ -228,10 +232,10 @@ command.
 
 <DT><I>All mol IDs should be set for fix gcmc group atoms</I> 
 
-<DD>The molecule flag is on, yet not all molecule ids in the fix group have
-been set to non-zero positive values by the user. This is an error since
-all atoms in the fix gcmc group are eligible for deletion, rotation, and
-translation and therefore must have valid molecule ids. 
+<DD>The molecule flag is on, yet not all molecule ids in the fix group
+have been set to non-zero positive values by the user. This is an
+error since all atoms in the fix gcmc group are eligible for deletion,
+rotation, and translation and therefore must have valid molecule ids. 
 
 <DT><I>All pair coeffs are not set</I> 
 
@@ -271,6 +275,13 @@ missing on this processor.  Typically this is because the pairwise
 cutoff is set too short or the angle has blown apart and an atom is
 too far away. 
 
+<DT><I>Angle atoms missing on proc %d at step %ld</I> 
+
+<DD>One or more of 3 atoms needed to compute a particular angle are
+missing on this processor.  Typically this is because the pairwise
+cutoff is set too short or the angle has blown apart and an atom is
+too far away. 
+
 <DT><I>Angle coeff for hybrid has invalid style</I> 
 
 <DD>Angle style hybrid uses another angle style as one of its
@@ -565,16 +576,20 @@ the Newton-Rhaphson method, but found a non-positive or NaN cutoff
 <DD>The balance command cannot be used before a read_data, read_restart,
 or create_box command. 
 
-<DT><I>Balance dynamic string is invalid</I> 
-
-<DD>The string can only contain the characters "x", "y", or "z". 
-
 <DT><I>Balance produced bad splits</I> 
 
 <DD>This should not occur.  It means two or more cutting plane locations
 are on top of each other or out of order.  Report the problem to the
 developers. 
 
+<DT><I>Balance rcb cannot be used with comm_style brick</I> 
+
+<DD>Comm_style tiled must be used instead. 
+
+<DT><I>Balance shift string is invalid</I> 
+
+<DD>The string can only contain the characters "x", "y", or "z". 
+
 <DT><I>Bias compute does not calculate a velocity bias</I> 
 
 <DD>The specified compute must compute a bias for temperature. 
@@ -650,6 +665,12 @@ are too far apart to make a valid bond.
 processor.  Typically this is because the pairwise cutoff is set too
 short or the bond has blown apart and an atom is too far away. 
 
+<DT><I>Bond atoms missing on proc %d at step %ld</I> 
+
+<DD>The 2nd atom needed to compute a particular bond is missing on this
+processor.  Typically this is because the pairwise cutoff is set too
+short or the bond has blown apart and an atom is too far away. 
+
 <DT><I>Bond coeff for hybrid has invalid style</I> 
 
 <DD>Bond style hybrid uses another bond style as one of its coefficients.
@@ -705,6 +726,14 @@ allowed with this atom style.
 
 <DD>The values in the tabulated file must be monotonically increasing. 
 
+<DT><I>BondAngle coeff for hybrid angle has invalid format</I> 
+
+<DD>No "ba" field should appear in data file entry. 
+
+<DT><I>BondBond coeff for hybrid angle has invalid format</I> 
+
+<DD>No "bb" field should appear in data file entry. 
+
 <DT><I>Bond_coeff command before bond_style is defined</I> 
 
 <DD>Coefficients cannot be set in the data file or via the bond_coeff
@@ -803,10 +832,6 @@ See the region prism command for details.
 
 <DD>This feature is not yet supported. 
 
-<DT><I>Cannot (yet) use K-space slab correction with compute group/group</I> 
-
-<DD>This option is not yet supported. 
-
 <DT><I>Cannot (yet) use K-space slab correction with compute group/group for triclinic systems</I> 
 
 <DD>This option is not yet supported. 
@@ -839,6 +864,10 @@ See the region prism command for details.
 
 <DD>This feature is not yet supported. 
 
+<DT><I>Cannot (yet) use molecular templates with Kokkos</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Cannot (yet) use single precision with MSM (remove -DFFT_SINGLE from Makefile and recompile)</I> 
 
 <DD>Single precision cannot be used with MSM. 
@@ -898,6 +927,10 @@ size.
 <DD>This is because fix pour pre-computes the time delay for particles to
 fall out of the insertion volume due to gravity. 
 
+<DT><I>Cannot change to comm_style brick from tiled layout</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Cannot change_box after reading restart file with per-atom info</I> 
 
 <DD>This is because the restart file info cannot be migrated with the
@@ -912,16 +945,15 @@ will assign the restart file info to actual atoms.
 
 <DD>Self-explanatory. 
 
+<DT><I>Cannot clear group all</I> 
+
+<DD>This operation is not allowed. 
+
 <DT><I>Cannot close restart file - MPI error: %s</I> 
 
 <DD>This error was generated by MPI when reading/writing an MPI-IO restart
 file. 
 
-<DT><I>Cannot compute PPPM G</I> 
-
-<DD>The Ewald factor could not be computed for the current choice of
-grid size, cutoff, accuracy. 
-
 <DT><I>Cannot compute initial g_ewald_disp</I> 
 
 <DD>LAMMPS failed to compute an initial guess for the PPPM_disp g_ewald_6
@@ -981,6 +1013,14 @@ will not be a correct amount of per-atom info.
 
 <DD>Self-explanatory. 
 
+<DT><I>Cannot delete_atoms bond yes for non-molecular systems</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot delete_atoms mol yes for non-molecular systems</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Cannot displace_atoms after reading restart file with per-atom info</I> 
 
 <DD>This is because the restart file info cannot be migrated with the
@@ -992,6 +1032,11 @@ will assign the restart file info to actual atoms.
 <DD>This is a restriction due to the way atoms are organized in a list to
 enable the atom_modify first command. 
 
+<DT><I>Cannot do atom/swap on atoms in atom_modify first group</I> 
+
+<DD>This is a restriction due to the way atoms are organized in a list to
+enable the atom_modify first command. 
+
 <DT><I>Cannot dump sort on atom IDs with no atom IDs defined</I> 
 
 <DD>Self-explanatory. 
@@ -1001,19 +1046,40 @@ enable the atom_modify first command.
 <DD>In this mode, each processor dumps its atoms to a file, so
 no sorting is allowed. 
 
+<DT><I>Cannot embed Python when also extending Python with LAMMPS</I> 
+
+<DD>When running LAMMPS via Python through the LAMMPS library interface
+you cannot also user the input script python command. 
+
 <DT><I>Cannot evaporate atoms in atom_modify first group</I> 
 
 <DD>This is a restriction due to the way atoms are organized in
 a list to enable the atom_modify first command. 
 
+<DT><I>Cannot find create_bonds group ID</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Cannot find delete_bonds group ID</I> 
 
 <DD>Group ID used in the delete_bonds command does not exist. 
 
+<DT><I>Cannot find specified group ID for core particles</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot find specified group ID for shell particles</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Cannot have both pair_modify shift and tail set to yes</I> 
 
 <DD>These 2 options are contradictory. 
 
+<DT><I>Cannot intersect groups using a dynamic group</I> 
+
+<DD>This operation is not allowed. 
+
 <DT><I>Cannot mix molecular and molecule template atom styles</I> 
 
 <DD>Self-explanatory. 
@@ -1042,14 +1108,14 @@ path and name are correct.
 <DD>The specified COMB potential file cannot be opened.  Check that the
 path and name are correct. 
 
-<DT><I>Cannot open COMB3 C library file</I> 
+<DT><I>Cannot open COMB3 lib.comb3 file</I> 
 
-<DD>The extra lib.comb3 file for carbon cannot be opened.  Check that it
-exists. 
+<DD>The COMB3 library file cannot be opened.  Check that the path and name
+are correct. 
 
 <DT><I>Cannot open COMB3 potential file %s</I> 
 
-<DD>The specified COMB potential file cannot be opened.  Check that the
+<DD>The specified COMB3 potential file cannot be opened.  Check that the
 path and name are correct. 
 
 <DT><I>Cannot open EAM potential file %s</I> 
@@ -1072,6 +1138,16 @@ path and name are correct.
 <DD>The specified MEAM potential file cannot be opened.  Check that the
 path and name are correct. 
 
+<DT><I>Cannot open SNAP coefficient file %s</I> 
+
+<DD>The specified SNAP coefficient file cannot be opened.  Check that the
+path and name are correct. 
+
+<DT><I>Cannot open SNAP parameter file %s</I> 
+
+<DD>The specified SNAP parameter file cannot be opened.  Check that the
+path and name are correct. 
+
 <DT><I>Cannot open Stillinger-Weber potential file %s</I> 
 
 <DD>The specified SW potential file cannot be opened.  Check that the path
@@ -1086,6 +1162,11 @@ and name are correct.
 
 <DD>Self-explanatory. 
 
+<DT><I>Cannot open coul/streitz potential file %s</I> 
+
+<DD>The specified coul/streitz potential file cannot be opened.  Check
+that the path and name are correct. 
+
 <DT><I>Cannot open custom file</I> 
 
 <DD>Self-explanatory. 
@@ -1105,6 +1186,11 @@ directory to search for matching file names.
 <DD>The output file for the dump command cannot be opened.  Check that the
 path and name are correct. 
 
+<DT><I>Cannot open dump file %s</I> 
+
+<DD>The output file for the dump command cannot be opened.  Check that the
+path and name are correct. 
+
 <DT><I>Cannot open file %s</I> 
 
 <DD>The specified file cannot be opened.  Check that the path and name are
@@ -1116,6 +1202,11 @@ executable can be found and run.
 <DD>The specified file cannot be opened.  Check that the path and name are
 correct. 
 
+<DT><I>Cannot open fix ave/chunk file %s</I> 
+
+<DD>The specified file cannot be opened.  Check that the path and name are
+correct. 
+
 <DT><I>Cannot open fix ave/correlate file %s</I> 
 
 <DD>The specified file cannot be opened.  Check that the path and name are
@@ -1149,6 +1240,11 @@ correct.
 
 <DD>The output file generated by the fix print command cannot be opened 
 
+<DT><I>Cannot open fix qeq parameter file %s</I> 
+
+<DD>The specified file cannot be opened.  Check that the path and name are
+correct. 
+
 <DT><I>Cannot open fix qeq/comb file %s</I> 
 
 <DD>The output file for the fix qeq/combs command cannot be opened.
@@ -1275,6 +1371,10 @@ created.
 <DD>This error was generated by MPI when reading/writing an MPI-IO restart
 file. 
 
+<DT><I>Cannot read_data add and merge</I> 
+
+<DD>These options are not yet supported. 
+
 <DT><I>Cannot read_data after simulation box is defined</I> 
 
 <DD>The read_data command cannot be used after a read_data,
@@ -1385,11 +1485,27 @@ file.
 
 <DD>Self-explanatory. 
 
+<DT><I>Cannot subtract groups using a dynamic group</I> 
+
+<DD>This operation is not allowed. 
+
+<DT><I>Cannot union groups using a dynamic group</I> 
+
+<DD>This operation is not allowed. 
+
+<DT><I>Cannot use -cuda on and -kokkos on together</I> 
+
+<DD>This is not allowed since both packages can use GPUs. 
+
 <DT><I>Cannot use -cuda on without USER-CUDA installed</I> 
 
 <DD>The USER-CUDA package must be installed via "make yes-user-cuda"
 before LAMMPS is built. 
 
+<DT><I>Cannot use -kokkos on without KOKKOS installed</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Cannot use -reorder after -partition</I> 
 
 <DD>Self-explanatory.  See doc page discussion of command-line switches. 
@@ -1401,13 +1517,23 @@ before LAMMPS is built.
 
 <DT><I>Cannot use Ewald/disp solver on system with no charge, dipole, or LJ particles</I> 
 
-<DD>No atoms in system have a non-zero charge or dipole, or are LJ particles.  Change
-charges/dipoles or change options of the kspace solver/pair style. 
+<DD>No atoms in system have a non-zero charge or dipole, or are LJ
+particles.  Change charges/dipoles or change options of the kspace
+solver/pair style. 
 
 <DT><I>Cannot use EwaldDisp with 2d simulation</I> 
 
 <DD>This is a current restriction of this command. 
 
+<DT><I>Cannot use GPU package with USER-CUDA package enabled</I> 
+
+<DD>You cannot use both the GPU and USER-CUDA packages
+together.  Use one or the other. 
+
+<DT><I>Cannot use Kokkos pair style with rRESPA inner/middle</I> 
+
+<DD>rRESPA inner/middle options are not yet supported by Kokkos. 
+
 <DT><I>Cannot use NEB unless atom map exists</I> 
 
 <DD>Use the atom_modify command to create an atom map. 
@@ -1482,14 +1608,72 @@ type p (periodic).
 
 <DD>Self-explanatory.  See the atom_modify command to create a map. 
 
+<DT><I>Cannot use both com and bias with compute temp/chunk</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use chosen neighbor list style with buck/kk</I> 
+
+<DD>That style is not supported by Kokkos. 
+
+<DT><I>Cannot use chosen neighbor list style with coul/cut/kk</I> 
+
+<DD>That style is not supported by Kokkos. 
+
+<DT><I>Cannot use chosen neighbor list style with coul/dsf/kk</I> 
+
+<DD>That style is not supported by Kokkos. 
+
+<DT><I>Cannot use chosen neighbor list style with coul/wolf/kk</I> 
+
+<DD>That style is not supported by Kokkos. 
+
+<DT><I>Cannot use chosen neighbor list style with lj/cut/coul/cut/kk</I> 
+
+<DD>That style is not supported by Kokkos. 
+
+<DT><I>Cannot use chosen neighbor list style with lj/cut/coul/long/kk</I> 
+
+<DD>That style is not supported by Kokkos. 
+
+<DT><I>Cannot use chosen neighbor list style with lj/cut/kk</I> 
+
+<DD>That style is not supported by Kokkos. 
+
+<DT><I>Cannot use chosen neighbor list style with pair eam/kk</I> 
+
+<DD>That style is not supported by Kokkos. 
+
+<DT><I>Cannot use compute chunk/atom bin z for 2d model</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Cannot use compute cluster/atom unless atoms have IDs</I> 
 
 <DD>Atom IDs are used to identify clusters. 
 
+<DT><I>Cannot use create_atoms rotate unless single style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use create_bonds unless atoms have IDs</I> 
+
+<DD>This command requires a mapping from global atom IDs to local atoms,
+but the atoms that have been defined have no IDs. 
+
+<DT><I>Cannot use create_bonds with non-molecular system</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Cannot use cwiggle in variable formula between runs</I> 
 
 <DD>This is a function of elapsed time. 
 
+<DT><I>Cannot use delete_atoms bond yes with atom_style template</I> 
+
+<DD>This is because the bonds for that atom style are hardwired in the
+molecule template. 
+
 <DT><I>Cannot use delete_atoms unless atoms have IDs</I> 
 
 <DD>Your atoms do not have IDs, so the delete_atoms command cannot be
@@ -1507,10 +1691,9 @@ used.
 
 <DD>Self-explanatory. 
 
-<DT><I>Cannot use fix GPU with USER-CUDA mode enabled</I> 
+<DT><I>Cannot use dynamic group with fix adapt atom</I> 
 
-<DD>You cannot use both the GPU and USER-CUDA packages
-together.  Use one or the other. 
+<DD>This is not yet supported. 
 
 <DT><I>Cannot use fix TMD unless atom map exists</I> 
 
@@ -1596,10 +1779,9 @@ of the strain implied by the tilt factor.
 <DD>Fix gcmc is set up to run in 3d only. No 2d simulations with fix gcmc
 are allowed. 
 
-<DT><I>Cannot use fix gcmc with a triclinic box</I> 
+<DT><I>Cannot use fix gcmc shake and not molecule</I> 
 
-<DD>Fix gcmc is set up to run with othogonal boxes only. Simulations with
-triclinic boxes and fix gcmc are not allowed. 
+<DD>Self-explanatory. 
 
 <DT><I>Cannot use fix msst without per-type mass defined</I> 
 
@@ -1686,6 +1868,11 @@ together.
 <DD>When specifying a diagonal pressure component, the dimension must be
 periodic. 
 
+<DT><I>Cannot use fix rigid/small npt/nph on a non-periodic dimension</I> 
+
+<DD>When specifying a diagonal pressure component, the dimension must be
+periodic. 
+
 <DT><I>Cannot use fix shake with non-molecular system</I> 
 
 <DD>Your choice of atom style does not have bonds. 
@@ -1747,28 +1934,10 @@ in one command.
 
 <DD>Self-explanatory. 
 
-<DT><I>Cannot use force/hybrid_neigh with triclinic box</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use force/neigh with triclinic box</I> 
-
-<DD>This is a current limitation of the GPU implementation
-in LAMMPS. 
-
 <DT><I>Cannot use include command within an if command</I> 
 
 <DD>Self-explanatory. 
 
-<DT><I>Cannot use kspace solver on system with no charge</I> 
-
-<DD>No atoms in system have a non-zero charge. 
-
-<DT><I>Cannot use kspace solver with selected options on system with no charge</I> 
-
-<DD>No atoms in system have a non-zero charge. Change charges or change 
-options of the kspace solver/pair style. 
-
 <DT><I>Cannot use lines with fix srd unless overlap is set</I> 
 
 <DD>This is because line segements are connected to each other. 
@@ -1832,6 +2001,14 @@ neighbor cutoff.  Use the "nsq" style instead of "bin" style.
 
 <DD>Self-explanatory. 
 
+<DT><I>Cannot use newton pair with coul/cut/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use newton pair with coul/debye/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Cannot use newton pair with coul/dsf/gpu pair style</I> 
 
 <DD>Self-explanatory. 
@@ -1844,6 +2021,14 @@ neighbor cutoff.  Use the "nsq" style instead of "bin" style.
 
 <DD>Self-explanatory. 
 
+<DT><I>Cannot use newton pair with dpd/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use newton pair with dpd/tstat/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Cannot use newton pair with eam/gpu pair style</I> 
 
 <DD>Self-explanatory. 
@@ -1937,6 +2122,10 @@ neighbor cutoff.  Use the "nsq" style instead of "bin" style.
 <DD>Fix setforce cannot be used in this manner.  Use fix addforce
 instead. 
 
+<DT><I>Cannot use non-zero z offset in read_data for 2d simulation</I> 
+
+<DD>The offset option is not yet supported. 
+
 <DT><I>Cannot use nonperiodic boundares with fix ttm</I> 
 
 <DD>This fix requires a fully periodic simulation box. 
@@ -1969,6 +2158,10 @@ slab with a non-periodic z dimension.
 
 <DD>Self-explanatory. 
 
+<DT><I>Cannot use package gpu neigh yes with triclinic box</I> 
+
+<DD>This is a current restriction in LAMMPS. 
+
 <DT><I>Cannot use pair hybrid with GPU neighbor list builds</I> 
 
 <DD>Neighbor list builds must be done on the CPU for this pair style. 
@@ -2028,6 +2221,10 @@ at a constant frequency.
 
 <DD>This is a function of elapsed time. 
 
+<DT><I>Cannot use velocity bias command without temp keyword</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Cannot use velocity create loop all unless atoms have IDs</I> 
 
 <DD>Atoms in the simulation to do not have IDs, so this style
@@ -2054,6 +2251,26 @@ of velocity creation cannot be performed.
 <DD>This error was generated by MPI when reading/writing an MPI-IO restart
 file. 
 
+<DT><I>Cannot yet use KSpace solver with grid with comm style tiled</I> 
+
+<DD>This is current restriction in LAMMPS. 
+
+<DT><I>Cannot yet use comm_style tiled with multi-mode comm</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot yet use comm_style tiled with triclinic box</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot yet use fix bond/break with this improper style</I> 
+
+<DD>This is a current restriction in LAMMPS. 
+
+<DT><I>Cannot yet use fix bond/create with this improper style</I> 
+
+<DD>This is a current restriction in LAMMPS. 
+
 <DT><I>Cannot zero Langevin force of 0 atoms</I> 
 
 <DD>The group has zero atoms, so you cannot request its force
@@ -2077,94 +2294,134 @@ be zeroed.
 settings for "dim1 ..." (and optionally "dim2 ...") and must be for a
 different dimension, i.e. dim != dim1 and dim != dim2. 
 
-<DT><I>Communicate group != atom_modify first group</I> 
+<DT><I>Chunk/atom compute does not exist for compute angmom/chunk</I> 
 
 <DD>Self-explanatory. 
 
-<DT><I>Compute ID for compute atom/molecule does not exist</I> 
+<DT><I>Chunk/atom compute does not exist for compute com/chunk</I> 
 
 <DD>Self-explanatory. 
 
-<DT><I>Compute ID for compute reduce does not exist</I> 
+<DT><I>Chunk/atom compute does not exist for compute gyration/chunk</I> 
 
 <DD>Self-explanatory. 
 
-<DT><I>Compute ID for compute slice does not exist</I> 
+<DT><I>Chunk/atom compute does not exist for compute inertia/chunk</I> 
 
 <DD>Self-explanatory. 
 
-<DT><I>Compute ID for fix ave/atom does not exist</I> 
+<DT><I>Chunk/atom compute does not exist for compute msd/chunk</I> 
 
 <DD>Self-explanatory. 
 
-<DT><I>Compute ID for fix ave/correlate does not exist</I> 
+<DT><I>Chunk/atom compute does not exist for compute omega/chunk</I> 
 
 <DD>Self-explanatory. 
 
-<DT><I>Compute ID for fix ave/histo does not exist</I> 
+<DT><I>Chunk/atom compute does not exist for compute property/chunk</I> 
 
 <DD>Self-explanatory. 
 
-<DT><I>Compute ID for fix ave/spatial does not exist</I> 
+<DT><I>Chunk/atom compute does not exist for compute temp/chunk</I> 
 
 <DD>Self-explanatory. 
 
-<DT><I>Compute ID for fix ave/time does not exist</I> 
+<DT><I>Chunk/atom compute does not exist for compute torque/chunk</I> 
 
 <DD>Self-explanatory. 
 
-<DT><I>Compute ID for fix store/state does not exist</I> 
+<DT><I>Chunk/atom compute does not exist for compute vcm/chunk</I> 
 
 <DD>Self-explanatory. 
 
-<DT><I>Compute ID must be alphanumeric or underscore characters</I> 
+<DT><I>Chunk/atom compute does not exist for fix ave/chunk</I> 
 
 <DD>Self-explanatory. 
 
-<DT><I>Compute angle/local used when angles are not allowed</I> 
+<DT><I>Comm tiled invalid index in box drop brick</I> 
 
-<DD>The atom style does not support angles. 
+<DD>Internal error check in comm_style tiled which should not occur.
+Contact the developers. 
+
+<DT><I>Comm tiled mis-match in box drop brick</I> 
+
+<DD>Internal error check in comm_style tiled which should not occur.
+Contact the developers. 
+
+<DT><I>Comm_modify group != atom_modify first group</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Communication cutoff for comm_style tiled cannot exceed periodic box length</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Communication cutoff too small for SNAP micro load balancing</I> 
+
+<DD>This can happen if you change the neighbor skin after your pair_style
+command or if your box dimensions grow during a run. You can set the
+cutoff explicitly via the comm_modify cutoff command. 
+
+<DT><I>Compute %s does not allow use of dynamic group</I> 
+
+<DD>Dynamic groups have not yet been enabled for this compute. 
+
+<DT><I>Compute ID for compute chunk/atom does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute ID for compute reduce does not exist</I> 
+
+<DD>Self-explanatory. 
 
-<DT><I>Compute atom/molecule compute array is accessed out-of-range</I> 
+<DT><I>Compute ID for compute slice does not exist</I> 
 
 <DD>Self-explanatory. 
 
-<DT><I>Compute atom/molecule compute does not calculate a per-atom array</I> 
+<DT><I>Compute ID for fix ave/atom does not exist</I> 
 
 <DD>Self-explanatory. 
 
-<DT><I>Compute atom/molecule compute does not calculate a per-atom vector</I> 
+<DT><I>Compute ID for fix ave/chunk does not exist</I> 
 
 <DD>Self-explanatory. 
 
-<DT><I>Compute atom/molecule compute does not calculate per-atom values</I> 
+<DT><I>Compute ID for fix ave/correlate does not exist</I> 
 
 <DD>Self-explanatory. 
 
-<DT><I>Compute atom/molecule fix array is accessed out-of-range</I> 
+<DT><I>Compute ID for fix ave/histo does not exist</I> 
 
 <DD>Self-explanatory. 
 
-<DT><I>Compute atom/molecule fix does not calculate a per-atom array</I> 
+<DT><I>Compute ID for fix ave/spatial does not exist</I> 
 
 <DD>Self-explanatory. 
 
-<DT><I>Compute atom/molecule fix does not calculate a per-atom vector</I> 
+<DT><I>Compute ID for fix ave/time does not exist</I> 
 
 <DD>Self-explanatory. 
 
-<DT><I>Compute atom/molecule fix does not calculate per-atom values</I> 
+<DT><I>Compute ID for fix store/state does not exist</I> 
 
 <DD>Self-explanatory. 
 
-<DT><I>Compute atom/molecule requires molecular atom style</I> 
+<DT><I>Compute ID for fix vector does not exist</I> 
 
 <DD>Self-explanatory. 
 
-<DT><I>Compute atom/molecule variable is not atom-style variable</I> 
+<DT><I>Compute ID must be alphanumeric or underscore characters</I> 
 
 <DD>Self-explanatory. 
 
+<DT><I>Compute angle/local used when angles are not allowed</I> 
+
+<DD>The atom style does not support angles. 
+
+<DT><I>Compute angmom/chunk does not use chunk/atom compute</I> 
+
+<DD>The style of the specified compute is not chunk/atom. 
+
 <DT><I>Compute body/local requires atom style body</I> 
 
 <DD>Self-explanatory. 
@@ -2178,53 +2435,130 @@ different dimension, i.e. dim != dim1 and dim != dim2.
 <DD>This is because the computation of the centro-symmetry values
 uses a pairwise neighbor list. 
 
-<DT><I>Compute cluster/atom cutoff is longer than pairwise cutoff</I> 
+<DT><I>Compute chunk/atom compute array is accessed out-of-range</I> 
 
-<DD>Cannot identify clusters beyond cutoff. 
+<DD>The index for the array is out of bounds. 
 
-<DT><I>Compute cluster/atom requires a pair style be defined</I> 
+<DT><I>Compute chunk/atom compute does not calculate a per-atom array</I> 
 
-<DD>This is so that the pair style defines a cutoff distance which
-is used to find clusters. 
+<DD>Self-explanatory. 
 
-<DT><I>Compute cna/atom cutoff is longer than pairwise cutoff</I> 
+<DT><I>Compute chunk/atom compute does not calculate a per-atom vector</I> 
 
-<DD>Self-explantory. 
+<DD>Self-explanatory. 
 
-<DT><I>Compute cna/atom requires a pair style be defined</I> 
+<DT><I>Compute chunk/atom compute does not calculate per-atom values</I> 
 
-<DD>Self-explantory. 
+<DD>Self-explanatory. 
+
+<DT><I>Compute chunk/atom fix array is accessed out-of-range</I> 
 
-<DT><I>Compute com/molecule requires molecular atom style</I> 
+<DD>the index for the array is out of bounds. 
+
+<DT><I>Compute chunk/atom fix does not calculate a per-atom array</I> 
 
 <DD>Self-explanatory. 
 
-<DT><I>Compute contact/atom requires a pair style be defined</I> 
+<DT><I>Compute chunk/atom fix does not calculate a per-atom vector</I> 
 
-<DD>Self-explantory. 
+<DD>Self-explanatory. 
 
-<DT><I>Compute contact/atom requires atom style sphere</I> 
+<DT><I>Compute chunk/atom fix does not calculate per-atom values</I> 
 
 <DD>Self-explanatory. 
 
-<DT><I>Compute coord/atom cutoff is longer than pairwise cutoff</I> 
+<DT><I>Compute chunk/atom for triclinic boxes requires units reduced</I> 
 
-<DD>Cannot compute coordination at distances longer than the pair cutoff,
-since those atoms are not in the neighbor list. 
+<DD>Self-explanatory. 
 
-<DT><I>Compute coord/atom requires a pair style be defined</I> 
+<DT><I>Compute chunk/atom ids once but nchunk is not once</I> 
 
-<DD>Self-explantory. 
+<DD>You cannot assign chunks IDs to atom permanently if the number of
+chunks may change. 
 
-<DT><I>Compute damage/atom requires peridynamic potential</I> 
+<DT><I>Compute chunk/atom molecule for non-molecular system</I> 
 
-<DD>Damage is a Peridynamic-specific metric.  It requires you
-to be running a Peridynamics simulation. 
+<DD>Self-explanatory. 
 
-<DT><I>Compute dihedral/local used when dihedrals are not allowed</I> 
+<DT><I>Compute chunk/atom stores no IDs for compute property/chunk</I> 
+
+<DD>It will only store IDs if its compress option is enabled. 
+
+<DT><I>Compute chunk/atom stores no coord1 for compute property/chunk</I> 
+
+<DD>Only certain binning options for comptue chunk/atom store coordinates. 
+
+<DT><I>Compute chunk/atom stores no coord2 for compute property/chunk</I> 
+
+<DD>Only certain binning options for comptue chunk/atom store coordinates. 
+
+<DT><I>Compute chunk/atom stores no coord3 for compute property/chunk</I> 
+
+<DD>Only certain binning options for comptue chunk/atom store coordinates. 
+
+<DT><I>Compute chunk/atom variable is not atom-style variable</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute chunk/atom without bins cannot use discard mixed</I> 
+
+<DD>That discard option only applies to the binning styles. 
+
+<DT><I>Compute cluster/atom cutoff is longer than pairwise cutoff</I> 
+
+<DD>Cannot identify clusters beyond cutoff. 
+
+<DT><I>Compute cluster/atom requires a pair style be defined</I> 
+
+<DD>This is so that the pair style defines a cutoff distance which
+is used to find clusters. 
+
+<DT><I>Compute cna/atom cutoff is longer than pairwise cutoff</I> 
+
+<DD>Self-explantory. 
+
+<DT><I>Compute cna/atom requires a pair style be defined</I> 
+
+<DD>Self-explantory. 
+
+<DT><I>Compute com/chunk does not use chunk/atom compute</I> 
+
+<DD>The style of the specified compute is not chunk/atom. 
+
+<DT><I>Compute contact/atom requires a pair style be defined</I> 
+
+<DD>Self-explantory. 
+
+<DT><I>Compute contact/atom requires atom style sphere</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute coord/atom cutoff is longer than pairwise cutoff</I> 
+
+<DD>Cannot compute coordination at distances longer than the pair cutoff,
+since those atoms are not in the neighbor list. 
+
+<DT><I>Compute coord/atom requires a pair style be defined</I> 
+
+<DD>Self-explantory. 
+
+<DT><I>Compute damage/atom requires peridynamic potential</I> 
+
+<DD>Damage is a Peridynamic-specific metric.  It requires you
+to be running a Peridynamics simulation. 
+
+<DT><I>Compute dihedral/local used when dihedrals are not allowed</I> 
 
 <DD>The atom style does not support dihedrals. 
 
+<DT><I>Compute dilatation/atom cannot be used with this pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute dilatation/atom requires Peridynamic pair style</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Compute does not allow an extra compute or fix to be reset</I> 
 
 <DD>This is an internal LAMMPS error.  Please report it to the
@@ -2259,9 +2593,9 @@ developers.
 
 <DD>Self-explanatory. 
 
-<DT><I>Compute gyration/molecule requires molecular atom style</I> 
+<DT><I>Compute gyration/chunk does not use chunk/atom compute</I> 
 
-<DD>Self-explanatory. 
+<DD>The style of the specified compute is not chunk/atom. 
 
 <DT><I>Compute heat/flux compute ID does not compute ke/atom</I> 
 
@@ -2279,17 +2613,23 @@ developers.
 
 <DD>The atom style does not support impropers. 
 
-<DT><I>Compute inertia/molecule requires molecular atom style</I> 
+<DT><I>Compute inertia/chunk does not use chunk/atom compute</I> 
 
-<DD>Self-explanatory. 
+<DD>The style of the specified compute is not chunk/atom. 
 
 <DT><I>Compute ke/rigid with non-rigid fix-ID</I> 
 
 <DD>Self-explanatory. 
 
-<DT><I>Compute msd/molecule requires molecular atom style</I> 
+<DT><I>Compute msd/chunk does not use chunk/atom compute</I> 
 
-<DD>Self-explanatory. 
+<DD>The style of the specified compute is not chunk/atom. 
+
+<DT><I>Compute msd/chunk nchunk is not static</I> 
+
+<DD>This is required because the MSD cannot be computed consistently if
+the number of chunks is changing.  Compute chunk/atom allows setting
+nchunk to be static. 
 
 <DT><I>Compute nve/asphere requires atom style ellipsoid</I> 
 
@@ -2299,6 +2639,10 @@ developers.
 
 <DD>Self-explanatory. 
 
+<DT><I>Compute omega/chunk does not use chunk/atom compute</I> 
+
+<DD>The style of the specified compute is not chunk/atom. 
+
 <DT><I>Compute pair must use group all</I> 
 
 <DD>Pair styles accumlate energy on all atoms. 
@@ -2308,11 +2652,23 @@ developers.
 <DD>Energies computed by potentials (pair, bond, etc) are computed on all
 atoms. 
 
+<DT><I>Compute plasticity/atom cannot be used with this pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute plasticity/atom requires Peridynamic pair style</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Compute pressure must use group all</I> 
 
 <DD>Virial contributions computed by potentials (pair, bond, etc) are
 computed on all atoms. 
 
+<DT><I>Compute pressure requires temperature ID to include kinetic energy</I> 
+
+<DD>The keflag cannot be used unless a temperature compute is provided. 
+
 <DT><I>Compute pressure temperature ID does not compute temperature</I> 
 
 <DD>The compute ID assigned to a pressure computation must compute
@@ -2332,6 +2688,10 @@ command, that does not exist.
 <DD>The command is accessing a vector added by the fix property/atom
 command, that does not exist. 
 
+<DT><I>Compute property/chunk does not use chunk/atom compute</I> 
+
+<DD>The style of the specified compute is not chunk/atom. 
+
 <DT><I>Compute property/local cannot use these inputs together</I> 
 
 <DD>Only inputs that generate the same number of datums can be used
@@ -2345,10 +2705,6 @@ togther.  E.g. bond and angle quantities cannot be mixed.
 
 <DD>Self-explanatory. 
 
-<DT><I>Compute property/molecule requires molecular atom style</I> 
-
-<DD>Self-explanatory. 
-
 <DT><I>Compute rdf requires a pair style be defined</I> 
 
 <DD>Self-explanatory. 
@@ -2449,6 +2805,34 @@ togther.  E.g. bond and angle quantities cannot be mixed.
 
 <DD>The index for the vector is out of bounds. 
 
+<DT><I>Compute sna/atom cutoff is longer than pairwise cutoff</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute sna/atom requires a pair style be defined</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute snad/atom cutoff is longer than pairwise cutoff</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute snad/atom requires a pair style be defined</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute snav/atom cutoff is longer than pairwise cutoff</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute snav/atom requires a pair style be defined</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute stress/atom temperature ID does not compute temperature</I> 
+
+<DD>The specified compute must compute temperature. 
+
 <DT><I>Compute temp/asphere requires atom style ellipsoid</I> 
 
 <DD>Self-explanatory. 
@@ -2457,6 +2841,18 @@ togther.  E.g. bond and angle quantities cannot be mixed.
 
 <DD>This compute cannot be used with point paritlces. 
 
+<DT><I>Compute temp/chunk does not use chunk/atom compute</I> 
+
+<DD>The style of the specified compute is not chunk/atom. 
+
+<DT><I>Compute temp/cs requires ghost atoms store velocity</I> 
+
+<DD>Use the comm_modify vel yes command to enable this. 
+
+<DT><I>Compute temp/cs used when bonds are not allowed</I> 
+
+<DD>This compute only works on pairs of bonded particles. 
+
 <DT><I>Compute temp/partial cannot use vz for 2d systemx</I> 
 
 <DD>Self-explanatory. 
@@ -2485,6 +2881,15 @@ togther.  E.g. bond and angle quantities cannot be mixed.
 
 <DD>Self-explanatory. 
 
+<DT><I>Compute torque/chunk does not use chunk/atom compute</I> 
+
+<DD>The style of the specified compute is not chunk/atom. 
+
+<DT><I>Compute used in dump between runs is not current</I> 
+
+<DD>The compute was not invoked on the current timestep, therefore it
+cannot be used in a dump between runs. 
+
 <DT><I>Compute used in variable between runs is not current</I> 
 
 <DD>Computes cannot be invoked by a variable in between runs.  Thus they
@@ -2500,6 +2905,10 @@ must have been evaluated on the last timestep of the previous run in
 order for their value(s) to be accessed.  See the doc page for the
 variable command for more info. 
 
+<DT><I>Compute vcm/chunk does not use chunk/atom compute</I> 
+
+<DD>The style of the specified compute is not chunk/atom. 
+
 <DT><I>Computed temperature for fix temp/berendsen cannot be 0.0</I> 
 
 <DD>Self-explanatory. 
@@ -2509,6 +2918,14 @@ variable command for more info.
 <DD>Cannot rescale the temperature to a new value if the current
 temperature is 0.0. 
 
+<DT><I>Core/shell partner atom not found</I> 
+
+<DD>Could not find one of the atoms in the bond pair. 
+
+<DT><I>Core/shell partners were not all found</I> 
+
+<DD>Could not find or more atoms in the bond pairs. 
+
 <DT><I>Could not adjust g_ewald_6</I> 
 
 <DD>The Newton-Raphson solver failed to converge to a good value for
@@ -2539,10 +2956,6 @@ send an email to the developers.
 accuracy.  This error should not occur for typical problems.  Please
 send an email to the developers. 
 
-<DT><I>Could not count initial bonds in fix bond/create</I> 
-
-<DD>Could not find one of the atoms in a bond on this processor. 
-
 <DT><I>Could not create 3d FFT plan</I> 
 
 <DD>The FFT setup for the PPPM solver failed, typically due
@@ -2558,6 +2971,11 @@ created where Px * Py * Pz = P = total number of processors.
 
 <DD>The FFT setup in pppm failed. 
 
+<DT><I>Could not create Python function arguments</I> 
+
+<DD>This is an internal Python error, possibly because the number
+of inputs to the function is too large. 
+
 <DT><I>Could not create numa grid of processors</I> 
 
 <DD>The specified constraints did not allow this style of grid to be
@@ -2570,6 +2988,15 @@ multiple of the cores/node or the user specified processor count is >
 <DD>The specified constraints did not allow this style of grid to be
 created. 
 
+<DT><I>Could not evaluate Python function input variable</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not find Python function</I> 
+
+<DD>The provided Python code was run successfully, but it not
+define a callable function with the required name. 
+
 <DT><I>Could not find atom_modify first group ID</I> 
 
 <DD>Self-explanatory. 
@@ -2618,6 +3045,10 @@ created.
 
 <DD>The compute ID for calculating temperature does not exist. 
 
+<DT><I>Could not find compute stress/atom temperature ID</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Could not find compute vacf fix ID</I> 
 
 <DD>Self-explanatory. 
@@ -2630,6 +3061,10 @@ created.
 
 <DD>Self-explanatory. 
 
+<DT><I>Could not find custom per-atom property ID</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Could not find delete_atoms group ID</I> 
 
 <DD>Group ID used in the delete_atoms command does not exist. 
@@ -2670,6 +3105,14 @@ created.
 
 <DD>Self-explanatory. 
 
+<DT><I>Could not find dump modify custom atom floating point property ID</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not find dump modify custom atom integer property ID</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Could not find dump modify fix ID</I> 
 
 <DD>Self-explanatory. 
@@ -2682,6 +3125,15 @@ created.
 
 <DD>Self-explanatory. 
 
+<DT><I>Could not find fix adapt storage fix ID</I> 
+
+<DD>This should not happen unless you explicitly deleted
+a secondary fix that fix adapt created internally. 
+
+<DT><I>Could not find fix gcmc exclusion group ID</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Could not find fix gcmc rotation group ID</I> 
 
 <DD>Self-explanatory. 
@@ -2722,6 +3174,10 @@ created.
 
 <DD>The compute ID for computing temperature does not exist. 
 
+<DT><I>Could not find group clear group ID</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Could not find group delete group ID</I> 
 
 <DD>Self-explanatory. 
@@ -2796,6 +3252,25 @@ package
 
 <DD>Self-explanatory. 
 
+<DT><I>Could not initialize embedded Python</I> 
+
+<DD>The main module in Python was not accessible. 
+
+<DT><I>Could not open Python file</I> 
+
+<DD>The specified file of Python code cannot be opened.  Check that the
+path and name are correct. 
+
+<DT><I>Could not process Python file</I> 
+
+<DD>The Python code in the specified file was not run sucessfully by
+Python, probably due to errors in the Python code. 
+
+<DT><I>Could not process Python string</I> 
+
+<DD>The Python code in the here string was not run sucessfully by Python,
+probably due to errors in the Python code. 
+
 <DT><I>Coulomb PPPMDisp order has been reduced below minorder</I> 
 
 <DD>The default minimum order is 2.  This can be reset by the
@@ -2847,6 +3322,28 @@ read_restart, or create_box command.
 
 <DD>A region ID used in the create_atoms command does not exist. 
 
+<DT><I>Create_bonds command before simulation box is defined</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Create_bonds command requires no kspace_style be defined</I> 
+
+<DD>This is so that atom pairs that are already bonded to not appear
+in the neighbor list. 
+
+<DT><I>Create_bonds command requires special_bonds 1-2 weights be 0.0</I> 
+
+<DD>This is so that atom pairs that are already bonded to not appear in
+the neighbor list. 
+
+<DT><I>Create_bonds max distance > neighbor cutoff</I> 
+
+<DD>Can only create bonds for atom pairs that will be in neighbor list. 
+
+<DT><I>Create_bonds requires a pair style be defined</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Create_box region ID does not exist</I> 
 
 <DD>Self-explanatory. 
@@ -2856,6 +3353,24 @@ read_restart, or create_box command.
 <DD>Not all regions represent bounded volumes.  You cannot use
 such a region with the create_box command. 
 
+<DT><I>Custom floating point vector for fix store/state does not exist</I> 
+
+<DD>The command is accessing a vector added by the fix property/atom
+command, that does not exist. 
+
+<DT><I>Custom integer vector for fix store/state does not exist</I> 
+
+<DD>The command is accessing a vector added by the fix property/atom
+command, that does not exist. 
+
+<DT><I>Custom per-atom property ID is not floating point</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Custom per-atom property ID is not integer</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Cut-offs missing in pair_style lj/long/dipole/long</I> 
 
 <DD>Self-explanatory. 
@@ -2886,9 +3401,9 @@ the bodies in a ring (or cycle).
 <DD>The delete_atoms command cannot be used before a read_data,
 read_restart, or create_box command. 
 
-<DT><I>Delete_atoms cutoff > neighbor cutoff</I> 
+<DT><I>Delete_atoms cutoff > max neighbor cutoff</I> 
 
-<DD>Cannot delete atoms further away than a processor knows about. 
+<DD>Can only delete atoms in atom pairs that will be in neighbor list. 
 
 <DT><I>Delete_atoms requires a pair style be defined</I> 
 
@@ -2904,6 +3419,10 @@ read_restart, or create_box command.
 
 <DD>No atoms are yet defined so the delete_bonds command cannot be used. 
 
+<DT><I>Delta_mu not allowed when not using semi-grand in fix atom/swap command</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Deposition region extends outside simulation box</I> 
 
 <DD>Self-explanatory. 
@@ -2914,6 +3433,14 @@ read_restart, or create_box command.
 processors.  This is likely due to some atom coordinates being
 outside a non-periodic simulation box. 
 
+<DT><I>Did not assign all restart atoms correctly</I> 
+
+<DD>Atoms read in from the restart file were not assigned correctly to
+processors.  This is likely due to some atom coordinates being outside
+a non-periodic simulation box.  Normally this should not happen.  You
+may wish to use the "remap" option on the read_restart command to see
+if this helps. 
+
 <DT><I>Did not find all elements in MEAM library file</I> 
 
 <DD>The requested elements were not found in the MEAM file. 
@@ -2933,6 +3460,14 @@ weighting list via the special keyword.
 
 <DD>The press keyword must be specified. 
 
+<DT><I>Did not set temp for fix rigid/nvt/small</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Did not set temp or press for fix rigid/npt/small</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Did not set temperature for fix rigid/nvt</I> 
 
 <DD>The temp keyword must be specified. 
@@ -2960,6 +3495,13 @@ missing on this processor.  Typically this is because the pairwise
 cutoff is set too short or the dihedral has blown apart and an atom is
 too far away. 
 
+<DT><I>Dihedral atoms missing on proc %d at step %ld</I> 
+
+<DD>One or more of 4 atoms needed to compute a particular dihedral are
+missing on this processor.  Typically this is because the pairwise
+cutoff is set too short or the dihedral has blown apart and an atom is
+too far away. 
+
 <DT><I>Dihedral charmm is incompatible with Pair style</I> 
 
 <DD>Dihedral style charmm must be used with a pair style charmm
@@ -3041,6 +3583,11 @@ read_restart, or create_box command.
 
 <DD>Self-explanatory. 
 
+<DT><I>Divide by 0 in influence function</I> 
+
+<DD>This should not normally occur.  It is likely a problem with your
+model. 
+
 <DT><I>Divide by 0 in influence function of pair peri/lps</I> 
 
 <DD>This should not normally occur.  It is likely a problem with your
@@ -3279,11 +3826,6 @@ format string specifies.
 <DD>The chosen atom style does not define the per-atom quantity being
 dumped. 
 
-<DT><I>Dumping an atom quantity that isn't allocated</I> 
-
-<DD>Only per-atom quantities that are defined for the atom style being
-used are allowed. 
-
 <DT><I>Duplicate fields in read_dump command</I> 
 
 <DD>Self-explanatory. 
@@ -3318,15 +3860,8 @@ variable doc page for ideas on how to make this work.
 
 <DT><I>Error in vdw spline: inner radius > outer radius</I> 
 
-<DD>Self-explanatory. 
-
-<DT><I>Expected floating point parameter in variable definition</I> 
-
-<DD>The quantity being read is a non-numeric value. 
-
-<DT><I>Expected integer parameter in variable definition</I> 
-
-<DD>The quantity being read is a floating point or non-numeric value. 
+<DD>A pre-tabulated spline is invalid.  Likely a problem with the
+potential parameters. 
 
 <DT><I>Failed to allocate %ld bytes for array %s</I> 
 
@@ -3355,7 +3890,11 @@ smaller simulation or on more processors.
 
 <DD>Self-explanatory. 
 
-<DT><I>Fix ID for compute atom/molecule does not exist</I> 
+<DT><I>Fix %s does not allow use of dynamic group</I> 
+
+<DD>Dynamic groups have not yet been enabled for this fix. 
+
+<DT><I>Fix ID for compute chunk/atom does not exist</I> 
 
 <DD>Self-explanatory. 
 
@@ -3379,6 +3918,10 @@ smaller simulation or on more processors.
 
 <DD>Self-explanatory. 
 
+<DT><I>Fix ID for fix ave/chunk does not exist</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Fix ID for fix ave/correlate does not exist</I> 
 
 <DD>Self-explanatory. 
@@ -3399,6 +3942,10 @@ smaller simulation or on more processors.
 
 <DD>Self-explanatory 
 
+<DT><I>Fix ID for fix vector does not exist</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Fix ID for read_data does not exist</I> 
 
 <DD>Self-explanatory. 
@@ -3411,11 +3958,6 @@ smaller simulation or on more processors.
 
 <DD>Self-explanatory. 
 
-<DT><I>Fix SRD no-slip requires atom attribute torque</I> 
-
-<DD>This is because the SRD collisions will impart torque to the solute
-particles. 
-
 <DT><I>Fix SRD: bad bin assignment for SRD advection</I> 
 
 <DD>Something has gone wrong in your SRD model; try using more
@@ -3440,6 +3982,10 @@ to a larger value, and re-compile the code.
 
 <DD>This should not happen unless your system has been setup incorrectly. 
 
+<DT><I>Fix adapt interface to this pair style not supported</I> 
+
+<DD>New coding for the pair style would need to be done. 
+
 <DT><I>Fix adapt kspace style does not exist</I> 
 
 <DD>Self-explanatory. 
@@ -3500,15 +4046,50 @@ to a larger value, and re-compile the code.
 
 <DD>A fix used by fix ave/atom must generate per-atom values. 
 
-<DT><I>Fix ave/atom missed timestep</I> 
-
-<DD>You cannot reset the timestep to a value beyond where the fix
-expects to next perform averaging. 
-
 <DT><I>Fix ave/atom variable is not atom-style variable</I> 
 
 <DD>A variable used by fix ave/atom must generate per-atom values. 
 
+<DT><I>Fix ave/chunk compute does not calculate a per-atom array</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/chunk compute does not calculate a per-atom vector</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/chunk compute does not calculate per-atom values</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/chunk compute vector is accessed out-of-range</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/chunk does not use chunk/atom compute</I> 
+
+<DD>The specified conpute is not for a compute chunk/atom command. 
+
+<DT><I>Fix ave/chunk fix does not calculate a per-atom array</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/chunk fix does not calculate a per-atom vector</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/chunk fix does not calculate per-atom values</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/chunk fix vector is accessed out-of-range</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/chunk variable is not atom-style variable</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Fix ave/correlate compute does not calculate a scalar</I> 
 
 <DD>Self-explanatory. 
@@ -3533,11 +4114,6 @@ expects to next perform averaging.
 
 <DD>The index for the vector is out of bounds. 
 
-<DT><I>Fix ave/correlate missed timestep</I> 
-
-<DD>You cannot reset the timestep to a value beyond where the fix
-expects to next perform averaging. 
-
 <DT><I>Fix ave/correlate variable is not equal-style variable</I> 
 
 <DD>Self-explanatory. 
@@ -3655,11 +4231,6 @@ expects to next perform averaging.
 <DD>All inputs in a single fix ave/histo command must be of the
 same style. 
 
-<DT><I>Fix ave/histo missed timestep</I> 
-
-<DD>You cannot reset the timestep to a value beyond where the fix
-expects to next perform averaging. 
-
 <DT><I>Fix ave/spatial compute does not calculate a per-atom array</I> 
 
 <DD>Self-explanatory. 
@@ -3696,11 +4267,6 @@ expects to next perform averaging.
 
 <DD>Self-explanatory. 
 
-<DT><I>Fix ave/spatial missed timestep</I> 
-
-<DD>You cannot reset the timestep to a value beyond where the fix
-expects to next perform averaging. 
-
 <DT><I>Fix ave/spatial settings invalid with changing box size</I> 
 
 <DD>If the box size changes, only the units reduced option can be
@@ -3744,6 +4310,10 @@ all intensive/extensive when turned into an array by fix ave/time.
 
 <DD>The index for the vector is out of bounds. 
 
+<DT><I>Fix ave/time fix array cannot be variable length</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Fix ave/time fix array is accessed out-of-range</I> 
 
 <DD>An index for the array is out of bounds. 
@@ -3760,44 +4330,61 @@ all intensive/extensive when turned into an array by fix ave/time.
 
 <DD>Self-explanatory. 
 
-<DT><I>Fix ave/time fix vector is accessed out-of-range</I> 
+<DT><I>Fix ave/time fix vector cannot be variable length</I> 
 
-<DD>The index for the vector is out of bounds. 
+<DD>Self-explanatory. 
 
-<DT><I>Fix ave/time missed timestep</I> 
+<DT><I>Fix ave/time fix vector is accessed out-of-range</I> 
 
-<DD>You cannot reset the timestep to a value beyond where the fix
-expects to next perform averaging. 
+<DD>The index for the vector is out of bounds. 
 
 <DT><I>Fix ave/time variable is not equal-style variable</I> 
 
 <DD>Self-explanatory. 
 
-<DT><I>Fix balance string is invalid</I> 
+<DT><I>Fix balance rcb cannot be used with comm_style brick</I> 
+
+<DD>Comm_style tiled must be used instead. 
+
+<DT><I>Fix balance shift string is invalid</I> 
 
 <DD>The string can only contain the characters "x", "y", or "z". 
 
-<DT><I>Fix balance string is invalid for 2d simulation</I> 
+<DT><I>Fix bond/break needs ghost atoms from further away</I> 
 
-<DD>The string cannot contain the letter "z". 
+<DD>This is because the fix needs to walk bonds to a certain distance to
+acquire needed info, The comm_modify cutoff command can be used to
+extend the communication range. 
 
-<DT><I>Fix bond/break requires special_bonds = 0,1,1</I> 
+<DT><I>Fix bond/create angle type is invalid</I> 
 
-<DD>This is a restriction of the current fix bond/break implementation. 
+<DD>Self-explanatory. 
 
 <DT><I>Fix bond/create cutoff is longer than pairwise cutoff</I> 
 
 <DD>This is not allowed because bond creation is done using the
 pairwise neighbor list. 
 
-<DT><I>Fix bond/create requires special_bonds coul = 0,1,1</I> 
+<DT><I>Fix bond/create dihedral type is invalid</I> 
 
 <DD>Self-explanatory. 
 
-<DT><I>Fix bond/create requires special_bonds lj = 0,1,1</I> 
+<DT><I>Fix bond/create improper type is invalid</I> 
 
 <DD>Self-explanatory. 
 
+<DT><I>Fix bond/create induced too many angles/dihedrals/impropers per atom</I> 
+
+<DD>See the read_data command for info on setting the "extra angle per
+atom", etc header values to allow for additional angles, etc to be
+formed. 
+
+<DT><I>Fix bond/create needs ghost atoms from further away</I> 
+
+<DD>This is because the fix needs to walk bonds to a certain distance to
+acquire needed info, The comm_modify cutoff command can be used to
+extend the communication range. 
+
 <DT><I>Fix bond/swap cannot use dihedral or improper styles</I> 
 
 <DD>These styles cannot be defined when using this fix. 
@@ -3896,6 +4483,11 @@ such a region with the fix deposit command.
 <DD>Fixes generate their values on specific timesteps.  Fix ave/atom is
 requesting a value on a non-allowed timestep. 
 
+<DT><I>Fix for fix ave/chunk not computed at compatible time</I> 
+
+<DD>Fixes generate their values on specific timesteps.  Fix ave/chunk is
+requesting a value on a non-allowed timestep. 
+
 <DT><I>Fix for fix ave/correlate not computed at compatible time</I> 
 
 <DD>Fixes generate their values on specific timesteps.  Fix ave/correlate
@@ -3921,40 +4513,51 @@ is requesting a value on a non-allowed timestep.
 <DD>Fixes generate their values on specific timesteps.  Fix store/state
 is requesting a value on a non-allowed timestep. 
 
+<DT><I>Fix for fix vector not computed at compatible time</I> 
+
+<DD>Fixes generate their values on specific timesteps.  Fix vector is
+requesting a value on a non-allowed timestep. 
+
 <DT><I>Fix freeze requires atom attribute torque</I> 
 
 <DD>The atom style defined does not have this attribute. 
 
-<DT><I>Fix gcmc cannot exchange individual atoms belonging to a molecule</I> 
+<DT><I>Fix gcmc and fix shake not using same molecule template ID</I> 
 
-<DD>This is an error since you should not delete only one atom of a molecule.
-The user has specified atomic (non-molecular) gas exchanges, but an atom
-belonging to a molecule could be deleted. 
+<DD>Self-explanatory. 
 
-<DT><I>Fix gcmc could not find any atoms in the user-supplied template molecule</I> 
+<DT><I>Fix gcmc cannot exchange individual atoms belonging to a molecule</I> 
 
-<DD>When using the molecule option with fix gcmc, the user must supply a 
-template molecule in the usual LAMMPS data file with its molecule id
-specified in the fix gcmc command as the "type" of the exchanged gas. 
+<DD>This is an error since you should not delete only one atom of a
+molecule.  The user has specified atomic (non-molecular) gas
+exchanges, but an atom belonging to a molecule could be deleted. 
 
 <DT><I>Fix gcmc does not (yet) work with atom_style template</I> 
 
 <DD>Self-explanatory. 
 
-<DT><I>Fix gcmc incompatible with given pair_style</I> 
+<DT><I>Fix gcmc molecule command requires that atoms have molecule attributes</I> 
 
-<DD>Some pair_styles do not provide single-atom energies, which are needed
-by fix gcmc. 
+<DD>Should not choose the gcmc molecule feature if no molecules are being
+simulated. The general molecule flag is off, but gcmc's molecule flag
+is on. 
 
-<DT><I>Fix gcmc incorrect number of atoms per molecule</I> 
+<DT><I>Fix gcmc molecule must have atom types</I> 
 
-<DD>The number of atoms in each gas molecule was not computed correctly. 
+<DD>The defined molecule does not specify atom types. 
 
-<DT><I>Fix gcmc molecule command requires that atoms have molecule attributes</I> 
+<DT><I>Fix gcmc molecule must have coordinates</I> 
 
-<DD>Should not choose the GCMC molecule feature if no molecules are being
-simulated. The general molecule flag is off, but GCMC's molecule flag
-is on. 
+<DD>The defined molecule does not specify coordinates. 
+
+<DT><I>Fix gcmc molecule template ID must be same as atom_style template ID</I> 
+
+<DD>When using atom_style template, you cannot insert molecules that are
+not in that template. 
+
+<DT><I>Fix gcmc ran out of available atom IDs</I> 
+
+<DD>See the setting for tagint in the src/lmptype.h file. 
 
 <DT><I>Fix gcmc ran out of available molecule IDs</I> 
 
@@ -3973,6 +4576,10 @@ such a region with the fix gcmc command.
 
 <DD>Self-explanatory. 
 
+<DT><I>Fix gcmc shake fix does not exist</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Fix gld c coefficients must be >= 0</I> 
 
 <DD>Self-explanatory. 
@@ -4020,6 +4627,10 @@ heat to be invalid.
 <DD>Fixes generate their values on specific timesteps.  The variable is
 requesting the values on a non-allowed timestep. 
 
+<DT><I>Fix langevin angmom is not yet implemented with kokkos</I> 
+
+<DD>This option is not yet available. 
+
 <DT><I>Fix langevin angmom requires atom style ellipsoid</I> 
 
 <DD>Self-explanatory. 
@@ -4028,6 +4639,10 @@ requesting the values on a non-allowed timestep.
 
 <DD>This fix option cannot be used with point paritlces. 
 
+<DT><I>Fix langevin omega is not yet implemented with kokkos</I> 
+
+<DD>This option is not yet available. 
+
 <DT><I>Fix langevin omega requires atom style sphere</I> 
 
 <DD>Self-explanatory. 
@@ -4193,6 +4808,10 @@ error occurs, it is likely a bug, so send an email to the
 
 <DD>Self-explanatory. 
 
+<DT><I>Fix pour insertion count per timestep is 0</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Fix pour molecule must have atom types</I> 
 
 <DD>The defined molecule does not specify atom types. 
@@ -4259,6 +4878,10 @@ such a region with the fix pour command.
 
 <DD>The name for an integer or floating-point vector must be unique. 
 
+<DT><I>Fix qeq has negative upper Taper radius cutoff</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Fix qeq/comb group has no atoms</I> 
 
 <DD>Self-explanatory. 
@@ -4267,6 +4890,60 @@ such a region with the fix pour command.
 
 <DD>An atom style with charge must be used to perform charge equilibration. 
 
+<DT><I>Fix qeq/dynamic group has no atoms</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix qeq/dynamic requires atom attribute q</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix qeq/point group has no atoms</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix qeq/point has insufficient QEq matrix size</I> 
+
+<DD>Occurs when number of neighbor atoms for an atom increased too much
+during a run.  Increase SAFE_ZONE and MIN_CAP in fix_qeq.h and
+recompile. 
+
+<DT><I>Fix qeq/point requires atom attribute q</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix qeq/shielded group has no atoms</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix qeq/shielded has insufficient QEq matrix size</I> 
+
+<DD>Occurs when number of neighbor atoms for an atom increased too much
+during a run.  Increase SAFE_ZONE and MIN_CAP in fix_qeq.h and
+recompile. 
+
+<DT><I>Fix qeq/shielded requires atom attribute q</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix qeq/slater could not extract params from pair coul/streitz</I> 
+
+<DD>This should not happen unless pair coul/streitz has been altered. 
+
+<DT><I>Fix qeq/slater group has no atoms</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix qeq/slater has insufficient QEq matrix size</I> 
+
+<DD>Occurs when number of neighbor atoms for an atom increased too much
+during a run.  Increase SAFE_ZONE and MIN_CAP in fix_qeq.h and
+recompile. 
+
+<DT><I>Fix qeq/slater requires atom attribute q</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Fix reax/bonds numbonds > nsbmax_most</I> 
 
 <DD>The limit of the number of bonds expected by the ReaxFF force field
@@ -4302,16 +4979,36 @@ was exceeded.
 
 <DT><I>Fix rigid npt/nph does not yet allow triclinic box</I> 
 
-<DD>Self-explanatory. 
+<DD>This is a current restriction in LAMMPS. 
 
 <DT><I>Fix rigid npt/nph period must be > 0.0</I> 
 
 <DD>Self-explanatory. 
 
+<DT><I>Fix rigid npt/small t_chain should not be less than 1</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix rigid npt/small t_order must be 3 or 5</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Fix rigid nvt/npt/nph damping parameters must be > 0.0</I> 
 
 <DD>Self-explanatory. 
 
+<DT><I>Fix rigid nvt/small t_chain should not be less than 1</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix rigid nvt/small t_iter should not be less than 1</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix rigid nvt/small t_order must be 3 or 5</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Fix rigid xy torque cannot be on for 2d simulation</I> 
 
 <DD>Self-explanatory. 
@@ -4328,6 +5025,10 @@ was exceeded.
 
 <DD>Self-explanatory. 
 
+<DT><I>Fix rigid/npt/small period must be > 0.0</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Fix rigid/nvt period must be > 0.0</I> 
 
 <DD>Self-explanatory. 
@@ -4336,6 +5037,10 @@ was exceeded.
 
 <DD>Self-explanatory. 
 
+<DT><I>Fix rigid/nvt/small period must be > 0.0</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Fix rigid/small atom has non-zero image flag in a non-periodic dimension</I> 
 
 <DD>Image flags for non-periodic dimensions should not be set. 
@@ -4352,6 +5057,18 @@ was exceeded.
 
 <DD>The defined molecule does not specify coordinates. 
 
+<DT><I>Fix rigid/small npt/nph period must be > 0.0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix rigid/small nvt/npt/nph damping parameters must be > 0.0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix rigid/small nvt/npt/nph dilate group ID does not exist</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Fix rigid/small requires an atom map, see atom_modify</I> 
 
 <DD>Self-explanatory. 
@@ -4378,10 +5095,19 @@ it turns off bonds that should contribute to the energy.
 
 <DD>Self-explanatory. 
 
+<DT><I>Fix srd can only currently be used with comm_style brick</I> 
+
+<DD>This is a current restriction in LAMMPS. 
+
 <DT><I>Fix srd lamda must be >= 0.6 of SRD grid size</I> 
 
 <DD>This is a requirement for accuracy reasons. 
 
+<DT><I>Fix srd no-slip requires atom attribute torque</I> 
+
+<DD>This is because the SRD collisions will impart torque to the solute
+particles. 
+
 <DT><I>Fix srd requires SRD particles all have same mass</I> 
 
 <DD>Self-explanatory. 
@@ -4444,10 +5170,30 @@ fix store/state.
 
 <DD>Self-explanatory. 
 
+<DT><I>Fix temp/csvr is not compatible with fix shake</I> 
+
+<DD>These two commands cannot currently be used toghether. 
+
+<DT><I>Fix temp/csvr variable returned negative temperature</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Fix temp/rescale variable returned negative temperature</I> 
 
 <DD>Self-explanatory. 
 
+<DT><I>Fix tfmc displacement length must be > 0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix tfmc is not compatible with fix shake</I> 
+
+<DD>These two commands cannot currently be used together. 
+
+<DT><I>Fix tfmc temperature must be > 0</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Fix thermal/conductivity swap value must be positive</I> 
 
 <DD>Self-explanatory. 
@@ -4490,10 +5236,10 @@ details.
 
 <DD>Self-explanatory. 
 
-<DT><I>Fix used in compute atom/molecule not computed at compatible time</I> 
+<DT><I>Fix used in compute chunk/atom not computed at compatible time</I> 
 
-<DD>The fix must produce per-atom quantities on timesteps that the compute
-needs them. 
+<DD>The chunk/atom compute cannot query the output of the fix on a timestep
+it is needed. 
 
 <DT><I>Fix used in compute reduce not computed at compatible time</I> 
 
@@ -4505,6 +5251,39 @@ requesting a value on a non-allowed timestep.
 <DD>Fixes generate their values on specific timesteps.  Compute slice is
 requesting a value on a non-allowed timestep. 
 
+<DT><I>Fix vector cannot set output array intensive/extensive from these inputs</I> 
+
+<DD>The inputs to the command have conflicting intensive/extensive attributes.
+You need to use more than one fix vector command. 
+
+<DT><I>Fix vector compute does not calculate a scalar</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix vector compute does not calculate a vector</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix vector compute vector is accessed out-of-range</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix vector fix does not calculate a scalar</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix vector fix does not calculate a vector</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix vector fix vector is accessed out-of-range</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix vector variable is not equal-style variable</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Fix viscosity swap value must be positive</I> 
 
 <DD>Self-explanatory. 
@@ -4584,6 +5363,10 @@ the host.  See the package command.
 
 <DD>See the package gpu command. 
 
+<DT><I>Ghost velocity forward comm not yet implemented with Kokkos</I> 
+
+<DD>This is a current restriction. 
+
 <DT><I>Gmask function in equal-style variable formula</I> 
 
 <DD>Gmask is per-atom operation. 
@@ -4604,18 +5387,34 @@ the host.  See the package command.
 
 <DD>Grmask is per-atom operation. 
 
-<DT><I>Group ID does not exist</I> 
+<DT><I>Group ID does not exist</I> 
+
+<DD>A group ID used in the group command does not exist. 
+
+<DT><I>Group ID in variable formula does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Group all cannot be made dynamic</I> 
+
+<DD>This operation is not allowed. 
+
+<DT><I>Group command before simulation box is defined</I> 
+
+<DD>The group command cannot be used before a read_data, read_restart, or
+create_box command. 
+
+<DT><I>Group dynamic cannot reference itself</I> 
 
-<DD>A group ID used in the group command does not exist. 
+<DD>Self-explanatory. 
 
-<DT><I>Group ID in variable formula does not exist</I> 
+<DT><I>Group dynamic parent group cannot be dynamic</I> 
 
 <DD>Self-explanatory. 
 
-<DT><I>Group command before simulation box is defined</I> 
+<DT><I>Group dynamic parent group does not exist</I> 
 
-<DD>The group command cannot be used before a read_data, read_restart, or
-create_box command. 
+<DD>Self-explanatory. 
 
 <DT><I>Group region ID does not exist</I> 
 
@@ -4652,11 +5451,32 @@ invalid.
 <DD>One or more of the coefficients defined in the potential file is
 invalid. 
 
+<DT><I>Illegal compute voronoi/atom command (occupation and (surface or edges))</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Illegal coul/streitz parameter</I> 
+
+<DD>One or more of the coefficients defined in the potential file is
+invalid. 
+
+<DT><I>Illegal dump_modify sfactor value (must be > 0.0)</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Illegal dump_modify tfactor value (must be > 0.0)</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Illegal fix gcmc gas mass <= 0</I> 
 
 <DD>The computed mass of the designated gas molecule or atom type was less 
 than or equal to zero. 
 
+<DT><I>Illegal fix tfmc random seed</I> 
+
+<DD>Seeds can only be nonzero positive integers. 
+
 <DT><I>Illegal fix wall/piston velocity</I> 
 
 <DD>The piston velocity must be positive. 
@@ -4714,6 +5534,13 @@ missing on this processor.  Typically this is because the pairwise
 cutoff is set too short or the improper has blown apart and an atom is
 too far away. 
 
+<DT><I>Improper atoms missing on proc %d at step %ld</I> 
+
+<DD>One or more of 4 atoms needed to compute a particular improper are
+missing on this processor.  Typically this is because the pairwise
+cutoff is set too short or the improper has blown apart and an atom is
+too far away. 
+
 <DT><I>Improper coeff for hybrid has invalid style</I> 
 
 <DD>Improper style hybrid uses another improper style as one of its
@@ -4765,6 +5592,10 @@ definitions.
 
 <DD>The data file header lists improper but no improper types. 
 
+<DT><I>Incomplete use of variables in create_atoms command</I> 
+
+<DD>The var and set options must be used together. 
+
 <DT><I>Inconsistent iparam/jparam values in fix bond/create command</I> 
 
 <DD>If itype and jtype are the same, then their maxbond and newtype
@@ -4780,6 +5611,11 @@ center point which is the atom coordinate.
 <DD>The centroid of the triangle as defined by the corner points is not
 the atom coordinate. 
 
+<DT><I>Inconsistent use of finite-size particles by molecule template molecules</I> 
+
+<DD>Not all of the molecules define a radius for their constituent
+particles. 
+
 <DT><I>Incorrect # of floating-point values in Bodies section of data file</I> 
 
 <DD>See doc page for body style. 
@@ -4793,6 +5629,10 @@ the atom coordinate.
 <DD>A section of the data file being read by fix property/atom does
 not have the correct number of values per line. 
 
+<DT><I>Incorrect SNAP parameter file</I> 
+
+<DD>The file cannot be parsed correctly, check its internal syntax. 
+
 <DT><I>Incorrect args for angle coefficients</I> 
 
 <DD>Self-explanatory.  Check the input script or data file. 
@@ -4871,6 +5711,14 @@ bonus data must be formatted for certain atom styles.
 
 <DD>Incorrect number of words per line in the potential file. 
 
+<DT><I>Incorrect format in SNAP coefficient file</I> 
+
+<DD>Incorrect number of words per line in the coefficient file. 
+
+<DT><I>Incorrect format in SNAP parameter file</I> 
+
+<DD>Incorrect number of words per line in the parameter file. 
+
 <DT><I>Incorrect format in Stillinger-Weber potential file</I> 
 
 <DD>Incorrect number of words per line in the potential file. 
@@ -4883,6 +5731,10 @@ bonus data must be formatted for certain atom styles.
 
 <DD>Incorrect number of words per line in the potential file. 
 
+<DT><I>Incorrect format in coul/streitz potential file</I> 
+
+<DD>Incorrect number of words per line in the potential file. 
+
 <DT><I>Incorrect format in nb3b/harmonic potential file</I> 
 
 <DD>Incorrect number of words per line in the potential file. 
@@ -4977,6 +5829,10 @@ package
 
 <DD>Self-explanatory. 
 
+<DT><I>Invalid Kokkos command-line args</I> 
+
+<DD>Self-explanatory.  See Section 2.7 of the manual for details. 
+
 <DT><I>Invalid LAMMPS restart file</I> 
 
 <DD>The file does not appear to be a LAMMPS restart file since
@@ -4987,10 +5843,6 @@ it doesn't contain the correct magic string at the beginning.
 <DD>There is a mis-match between LAMMPS atom types and the elements
 listed in the ReaxFF force field file. 
 
-<DT><I>Invalid angle style</I> 
-
-<DD>The choice of angle style is unknown. 
-
 <DT><I>Invalid angle table length</I> 
 
 <DD>Length must be 2 or greater. 
@@ -5012,6 +5864,11 @@ types.
 
 <DD>"NULL" is only supported in pair_coeff calls when using pair hybrid 
 
+<DT><I>Invalid argument to factorial %d</I> 
+
+<DD>N must be >= 0 and <= 167, otherwise the factorial result is too
+large. 
+
 <DT><I>Invalid atom ID in %s section of data file</I> 
 
 <DD>An atom in a section of the data file being read by fix property/atom
@@ -5092,10 +5949,6 @@ atoms.
 
 <DD>Masses must be > 0.0. 
 
-<DT><I>Invalid atom style</I> 
-
-<DD>The choice of atom style is unknown. 
-
 <DT><I>Invalid atom type in Atoms section of data file</I> 
 
 <DD>Atom types must range from 1 to specified # of types. 
@@ -5112,6 +5965,10 @@ specified in the create_atoms command, as an offset.  The final value
 for each atom must be between 1 to N, where N is the number of atom
 types. 
 
+<DT><I>Invalid atom type in fix atom/swap command</I> 
+
+<DD>The atom type specified in the atom/swap command does not exist. 
+
 <DT><I>Invalid atom type in fix bond/create command</I> 
 
 <DD>Self-explanatory. 
@@ -5129,7 +5986,11 @@ types.
 
 <DT><I>Invalid atom type in fix gcmc command</I> 
 
-<DD>The atom type specified in the GCMC command does not exist. 
+<DD>The atom type specified in the gcmc command does not exist. 
+
+<DT><I>Invalid atom type in fix gcmc mol command</I> 
+
+<DD>Self-explanatory. 
 
 <DT><I>Invalid atom type in fix pour command</I> 
 
@@ -5194,17 +6055,17 @@ is the number of atom types.
 atoms in the lattice.  The type index must be between 1 to N where N
 is the number of atom types. 
 
-<DT><I>Invalid body nparticle command</I> 
+<DT><I>Invalid bin bounds in compute chunk/atom</I> 
 
-<DD>Arguments in atom-style command are not correct. 
+<DD>The lo/hi values are inconsistent. 
 
-<DT><I>Invalid body style</I> 
+<DT><I>Invalid bin bounds in fix ave/spatial</I> 
 
-<DD>The choice of body style is unknown. 
+<DD>The lo/hi values are inconsistent. 
 
-<DT><I>Invalid bond style</I> 
+<DT><I>Invalid body nparticle command</I> 
 
-<DD>The choice of bond style is unknown. 
+<DD>Arguments in atom-style command are not correct. 
 
 <DT><I>Invalid bond table length</I> 
 
@@ -5219,6 +6080,10 @@ types.
 
 <DD>Self-explanatory. 
 
+<DT><I>Invalid bond type in create_bonds command</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Invalid bond type in fix bond/break command</I> 
 
 <DD>Self-explanatory. 
@@ -5254,16 +6119,16 @@ the command you are using to launch LAMMPS.
 
 <DD>The compute is not recognized. 
 
-<DT><I>Invalid compute style</I> 
+<DT><I>Invalid create_atoms rotation vector for 2d model</I> 
 
-<DD>Self-explanatory. 
+<DD>The rotation vector can only have a z component. 
 
 <DT><I>Invalid custom OpenCL parameter string.</I> 
 
 <DD>There are not enough or too many parameters in the custom string for package
 GPU. 
 
-<DT><I>Invalid cutoff in communicate command</I> 
+<DT><I>Invalid cutoff in comm_modify command</I> 
 
 <DD>Specified cutoff must be >= 0.0. 
 
@@ -5371,10 +6236,6 @@ GPU.
 
 <DD>Self-explanatory. 
 
-<DT><I>Invalid dihedral style</I> 
-
-<DD>The choice of dihedral style is unknown. 
-
 <DT><I>Invalid dihedral type in Dihedrals section of data file</I> 
 
 <DD>Dihedral type must be positive integer and within range of specified
@@ -5428,14 +6289,6 @@ be for a single processor.
 <DD>The file produced by dump movie cannot be binary or compressed
 and must be a single file for a single processor. 
 
-<DT><I>Invalid dump reader style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid dump style</I> 
-
-<DD>The choice of dump style is unknown. 
-
 <DT><I>Invalid dump xtc filename</I> 
 
 <DD>Filenames used with the dump xtc style cannot be binary or compressed
@@ -5496,6 +6349,10 @@ specified.
 
 <DD>Settings for coupled dimensions must be the same. 
 
+<DT><I>Invalid fix qeq parameter file</I> 
+
+<DD>Element index > number of atom types. 
+
 <DT><I>Invalid fix rigid npt/nph command for a 2d simulation</I> 
 
 <DD>Cannot control z dimension in a 2d model. 
@@ -5505,13 +6362,14 @@ specified.
 <DD>If multiple dimensions are coupled, those dimensions must be
 specified. 
 
-<DT><I>Invalid fix rigid npt/nph pressure settings</I> 
+<DT><I>Invalid fix rigid/small npt/nph command for a 2d simulation</I> 
 
-<DD>Settings for coupled dimensions must be the same. 
+<DD>Cannot control z dimension in a 2d model. 
 
-<DT><I>Invalid fix style</I> 
+<DT><I>Invalid fix rigid/small npt/nph command pressure settings</I> 
 
-<DD>The choice of fix style is unknown. 
+<DD>If multiple dimensions are coupled, those dimensions must be
+specified. 
 
 <DT><I>Invalid flag in force field section of restart file</I> 
 
@@ -5546,7 +6404,7 @@ appear.
 
 <DD>Group function is not recognized. 
 
-<DT><I>Invalid group in communicate command</I> 
+<DT><I>Invalid group in comm_modify command</I> 
 
 <DD>Self-explanatory. 
 
@@ -5558,10 +6416,6 @@ appear.
 
 <DD>Syntax of immediate value is incorrect. 
 
-<DT><I>Invalid improper style</I> 
-
-<DD>The choice of improper style is unknown. 
-
 <DT><I>Invalid improper type in Impropers section of data file</I> 
 
 <DD>Improper type must be positive integer and within range of specified
@@ -5611,11 +6465,11 @@ improper types.
 
 <DD>Self-explanatory. 
 
-<DT><I>Invalid keyword in compute property/local command</I> 
+<DT><I>Invalid keyword in compute property/chunk command</I> 
 
 <DD>Self-explanatory. 
 
-<DT><I>Invalid keyword in compute property/molecule command</I> 
+<DT><I>Invalid keyword in compute property/local command</I> 
 
 <DD>Self-explanatory. 
 
@@ -5627,14 +6481,6 @@ improper types.
 
 <DD>Keyword used in list of table parameters is not recognized. 
 
-<DT><I>Invalid keyword in thermo_style custom command</I> 
-
-<DD>One or more specified keywords are not recognized. 
-
-<DT><I>Invalid kspace style</I> 
-
-<DD>The choice of kspace style is unknown. 
-
 <DT><I>Invalid length in set command</I> 
 
 <DD>Self-explanatory. 
@@ -5671,10 +6517,6 @@ obey certain rules.  E.g. bonds cannot be compute less frequently than
 angles, pairwise forces cannot be computed less frequently than
 kspace, etc. 
 
-<DT><I>Invalid pair style</I> 
-
-<DD>The choice of pair style is unknown. 
-
 <DT><I>Invalid pair table cutoff</I> 
 
 <DD>Cutoffs in pair_coeff command are not valid with read-in pair table. 
@@ -5683,11 +6525,25 @@ kspace, etc.
 
 <DD>Length of read-in pair table is invalid 
 
+<DT><I>Invalid param file for fix qeq/shielded</I> 
+
+<DD>Invalid value of gamma. 
+
+<DT><I>Invalid param file for fix qeq/slater</I> 
+
+<DD>Zeta value is 0.0. 
+
 <DT><I>Invalid partitions in processors part command</I> 
 
 <DD>Valid partitions are numbered 1 to N and the sender and receiver
 cannot be the same partition. 
 
+<DT><I>Invalid python command</I> 
+
+<DD>Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line. 
+
 <DT><I>Invalid radius in Atoms section of data file</I> 
 
 <DD>Radius must be >= 0.0. 
@@ -5700,10 +6556,6 @@ cannot be the same partition.
 
 <DD>Random number seed must be > 0. 
 
-<DT><I>Invalid region style</I> 
-
-<DD>The choice of region style is unknown. 
-
 <DT><I>Invalid replace values in compute reduce</I> 
 
 <DD>Self-explanatory. 
@@ -5816,6 +6668,36 @@ molecules in the template.
 <DD>For 3-body potentials on the GPU, the threads_per_atom setting cannot be
 greater than 4 for NVIDIA GPUs. 
 
+<DT><I>Invalid timestep reset for fix ave/atom</I> 
+
+<DD>Resetting the timestep has invalidated the sequence of timesteps this
+fix needs to process. 
+
+<DT><I>Invalid timestep reset for fix ave/chunk</I> 
+
+<DD>Resetting the timestep has invalidated the sequence of timesteps this
+fix needs to process. 
+
+<DT><I>Invalid timestep reset for fix ave/correlate</I> 
+
+<DD>Resetting the timestep has invalidated the sequence of timesteps this
+fix needs to process. 
+
+<DT><I>Invalid timestep reset for fix ave/histo</I> 
+
+<DD>Resetting the timestep has invalidated the sequence of timesteps this
+fix needs to process. 
+
+<DT><I>Invalid timestep reset for fix ave/spatial</I> 
+
+<DD>Resetting the timestep has invalidated the sequence of timesteps this
+fix needs to process. 
+
+<DT><I>Invalid timestep reset for fix ave/time</I> 
+
+<DD>Resetting the timestep has invalidated the sequence of timesteps this
+fix needs to process. 
+
 <DT><I>Invalid tmax in tad command</I> 
 
 <DD>The value must be greater than 0.0. 
@@ -5904,6 +6786,14 @@ compute per-atom quantities with an undefined pair style.
 in the KIM implementation of the interatomic potential
 where it is requesting neighbors incorrectly. 
 
+<DT><I>KOKKOS package does not yet support comm_style tiled</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>KOKKOS package requires a kokkos enabled atom_style</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>KSpace accuracy must be > 0</I> 
 
 <DD>The kspace accuracy designated in the input must be greater than zero. 
@@ -5932,8 +6822,8 @@ simulation boxes.
 
 <DT><I>KSpace style is incompatible with Pair style</I> 
 
-<DD>Setting a kspace style requires that a pair style with a long-range
-Coulombic or dispersion component be used. 
+<DD>Setting a kspace style requires that a pair style with matching
+long-range Coulombic or dispersion components be used. 
 
 <DT><I>Keyword %s in MEAM parameter file not recognized</I> 
 
@@ -5955,15 +6845,15 @@ Coulombic or dispersion component be used.
 
 <DD>The atom style defined does not have these attributes. 
 
-<DT><I>Kspace style with selected options requires atom attribute q</I> 
-
-<DD>The atom style defined does not have these attributes.
-Change the atom style or switch of the coulomb solver. 
-
 <DT><I>Kspace_modify eigtol must be smaller than one</I> 
 
 <DD>Self-explanatory. 
 
+<DT><I>LAMMPS is not built with Python embedded</I> 
+
+<DD>This is done by including the PYTHON package before LAMMPS is built.
+This is required to use python-style variables. 
+
 <DT><I>LAMMPS unit_style lj not supported by KIM models</I> 
 
 <DD>Self-explanatory. Check the input script or data file. 
@@ -6033,6 +6923,10 @@ reneighboring.
 
 <DD>The size of the MPI datatype does not match the size of a tagint. 
 
+<DT><I>MSM can only currently be used with comm_style brick</I> 
+
+<DD>This is a current restriction in LAMMPS. 
+
 <DT><I>MSM grid is too large</I> 
 
 <DD>The global MSM grid is larger than OFFSET in one or more dimensions.
@@ -6092,29 +6986,10 @@ formula.
 
 <DD>Self-explanatory. 
 
-<DT><I>Molecule count changed in compute atom/molecule</I> 
-
-<DD>Number of molecules must remain constant over time. 
-
-<DT><I>Molecule count changed in compute com/molecule</I> 
-
-<DD>Number of molecules must remain constant over time. 
-
-<DT><I>Molecule count changed in compute gyration/molecule</I> 
-
-<DD>Number of molecules must remain constant over time. 
-
-<DT><I>Molecule count changed in compute inertia/molecule</I> 
-
-<DD>Number of molecules must remain constant over time. 
-
-<DT><I>Molecule count changed in compute msd/molecule</I> 
+<DT><I>Molecule IDs too large for compute chunk/atom</I> 
 
-<DD>Number of molecules must remain constant over time. 
-
-<DT><I>Molecule count changed in compute property/molecule</I> 
-
-<DD>Number of molecules must remain constant over time. 
+<DD>The IDs must not be larger than can be stored in a 32-bit integer
+since chunk IDs are 32-bit integers. 
 
 <DT><I>Molecule file has angles but no nangles setting</I> 
 
@@ -6124,6 +6999,10 @@ formula.
 
 <DD>Self-explanatory. 
 
+<DT><I>Molecule file has bonds but no special flags</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Molecule file has dihedrals but no ndihedrals setting</I> 
 
 <DD>Self-explanatory. 
@@ -6176,6 +7055,10 @@ formula.
 
 <DD>Self-explanatory. 
 
+<DT><I>Molecule template ID for fix gcmc does not exist</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Molecule template ID for fix pour does not exist</I> 
 
 <DD>Self-explanatory. 
@@ -6336,6 +7219,11 @@ section.
 <DD>Cannot use just the inner or outer option with respa without using the
 other. 
 
+<DT><I>Must set number of threads via package omp command</I> 
+
+<DD>Because you are using the USER-OMP package, set the number of threads
+via its settings, not by the pair_style snap nthreads setting. 
+
 <DT><I>Must shrink-wrap piston boundary</I> 
 
 <DD>The boundary style of the face where the piston is applied must be of
@@ -6349,6 +7237,31 @@ type s (shrink-wrapped).
 
 <DD>Self-explanatory. 
 
+<DT><I>Must specify at least 2 types in fix atom/swap command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Must use 'kspace_modify pressure/scalar no' for rRESPA with kspace_style MSM</I> 
+
+<DD>The kspace scalar pressure option cannot (yet) be used with rRESPA. 
+
+<DT><I>Must use 'kspace_modify pressure/scalar no' for tensor components with kspace_style msm</I> 
+
+<DD>Otherwise MSM will compute only a scalar pressure.  See the kspace_modify
+command for details on this setting. 
+
+<DT><I>Must use 'kspace_modify pressure/scalar no' to obtain per-atom virial with kspace_style MSM</I> 
+
+<DD>The kspace scalar pressure option cannot be used to obtain per-atom virial. 
+
+<DT><I>Must use 'kspace_modify pressure/scalar no' with GPU MSM Pair styles</I> 
+
+<DD>The kspace scalar pressure option is not (yet) compatible with GPU MSM Pair styles. 
+
+<DT><I>Must use 'kspace_modify pressure/scalar no' with kspace_style msm/cg</I> 
+
+<DD>The kspace scalar pressure option is not compatible with kspace_style msm/cg. 
+
 <DT><I>Must use -in switch with multiple partitions</I> 
 
 <DD>A multi-partition simulation cannot read the input script from stdin.
@@ -6380,6 +7293,10 @@ by a fix shake command.
 <DD>TIP4P potentials assume angles in water are constrained by a fix shake
 command. 
 
+<DT><I>Must use atom map style array with Kokkos</I> 
+
+<DD>See the atom_modify map command. 
+
 <DT><I>Must use atom style with molecule IDs with fix bond/swap</I> 
 
 <DD>Self-explanatory. 
@@ -6414,6 +7331,10 @@ variable E-field.
 
 <DD>The ramp keyword can only be used for piston applied to face zlo. 
 
+<DT><I>Need ntypes-1 delta_mu values in fix atom/swap command</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Needed bonus data not in data file</I> 
 
 <DD>Some atom styles require bonus data.  See the read_data doc page for
@@ -6468,6 +7389,11 @@ You may also want to boost the page size.
 
 <DD>See the setting for tagint in the src/lmptype.h file. 
 
+<DT><I>New bond exceeded bonds per atom in create_bonds</I> 
+
+<DD>See the read_data command for info on setting the "extra bond per
+atom" header value to allow for additional bonds to be formed. 
+
 <DT><I>New bond exceeded bonds per atom in fix bond/create</I> 
 
 <DD>See the read_data command for info on setting the "extra bond per
@@ -6566,6 +7492,10 @@ output to dump file.
 
 <DD>Self-explanatory. 
 
+<DT><I>No input values for fix ave/spatial</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>No lines allowed with this atom style</I> 
 
 <DD>Self-explanatory.  Check data file. 
@@ -6589,6 +7519,10 @@ because this info if inferred from the molecule templates.
 
 <DD>Self-explanatory. 
 
+<DT><I>No pair coul/streitz for fix qeq/slater</I> 
+
+<DD>These commands must be used together. 
+
 <DT><I>No pair hbond/dreiding coefficients set</I> 
 
 <DD>Self-explanatory. 
@@ -6622,6 +7556,10 @@ because this info if inferred from the molecule templates.
 <DD>Swap frequency in temper command must evenly divide the total # of
 timesteps. 
 
+<DT><I>Non-numeric box dimensions - simulation unstable</I> 
+
+<DD>The box size has apparently blown up. 
+
 <DT><I>Not all atom IDs are 0</I> 
 
 <DD>Either all atoms IDs must be zero or none of them. 
@@ -6630,6 +7568,10 @@ timesteps.
 
 <DD>Self-explanatory. 
 
+<DT><I>Number of core atoms != number of shell atoms</I> 
+
+<DD>There must be a one-to-one pairing of core and shell atoms. 
+
 <DT><I>Numeric index is out of bounds</I> 
 
 <DD>A command with an argument that specifies an integer or range of
@@ -6646,6 +7588,10 @@ contain the same atom.
 <DD>Any rigid body defined by the fix rigid command must contain 2 or more
 atoms. 
 
+<DT><I>Only 2 types allowed when not using semi-grand in fix atom/swap command</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Only one cut-off allowed when requesting all long</I> 
 
 <DD>Self-explanatory. 
@@ -6706,6 +7652,11 @@ outside a processor's sub-domain or even the entire simulation box.
 This indicates bad physics, e.g. due to highly overlapping atoms, too
 large a timestep, etc. 
 
+<DT><I>Overflow of allocated fix vector storage</I> 
+
+<DD>This should not normally happen if the fix correctly calculated
+how long the vector will grow to.  Contact the developers. 
+
 <DT><I>Overlapping large/large in pair colloid</I> 
 
 <DD>This potential is infinite when there is an overlap. 
@@ -6719,6 +7670,10 @@ large a timestep, etc.
 <DD>NPT/NPH fix must be defined in input script after all poems fixes,
 else the fix contribution to the pressure virial is incorrect. 
 
+<DT><I>PPPM can only currently be used with comm_style brick</I> 
+
+<DD>This is a current restriction in LAMMPS. 
+
 <DT><I>PPPM grid is too large</I> 
 
 <DD>The global PPPM grid is larger than OFFSET in one or more dimensions.
@@ -6738,11 +7693,6 @@ kspace_modify minorder command.
 
 <DD>This is a limitation of the PPPM implementation in LAMMPS. 
 
-<DT><I>PPPM order has been reduced to 0</I> 
-
-<DD>The auto-adjust of the order failed.  You will need to
-set the grid size and order directly via kspace_modify. 
-
 <DT><I>PPPMDisp Coulomb grid is too large</I> 
 
 <DD>The global PPPM grid is larger than OFFSET in one or more dimensions.
@@ -6755,6 +7705,10 @@ requested accuracy.
 OFFSET is currently set to 4096.  You likely need to decrease the
 requested accuracy. 
 
+<DT><I>PPPMDisp can only currently be used with comm_style brick</I> 
+
+<DD>This is a current restriction in LAMMPS. 
+
 <DT><I>PPPMDisp coulomb order cannot be greater than %d</I> 
 
 <DD>This is a limitation of the PPPM implementation in LAMMPS. 
@@ -6781,11 +7735,32 @@ read_restart, or create_box command.
 <DD>The package command cannot be used afer a read_data, read_restart, or
 create_box command. 
 
-<DT><I>Package cuda command without USER-CUDA installed</I> 
+<DT><I>Package cuda command without USER-CUDA package enabled</I> 
 
 <DD>The USER-CUDA package must be installed via "make yes-user-cuda"
+before LAMMPS is built, and the "-c on" must be used to enable the
+package. 
+
+<DT><I>Package gpu command without GPU package installed</I> 
+
+<DD>The GPU package must be installed via "make yes-gpu" before LAMMPS is
+built. 
+
+<DT><I>Package intel command without USER-INTEL package installed</I> 
+
+<DD>The USER-INTEL package must be installed via "make yes-user-intel"
 before LAMMPS is built. 
 
+<DT><I>Package kokkos command without KOKKOS package enabled</I> 
+
+<DD>The KOKKOS package must be installed via "make yes-kokkos" before
+LAMMPS is built, and the "-k on" must be used to enable the package. 
+
+<DT><I>Package omp command without USER-OMP package installed</I> 
+
+<DD>The USER-OMP package must be installed via "make yes-user-omp" before
+LAMMPS is built. 
+
 <DT><I>Pair body requires atom style body</I> 
 
 <DD>Self-explanatory. 
@@ -7034,11 +8009,11 @@ potential.
 
 <DT><I>Pair style COMB3 requires atom IDs</I> 
 
-<DD>This is a requirement to use this potential. 
+<DD>This is a requirement to use the COMB3 potential. 
 
 <DT><I>Pair style COMB3 requires atom attribute q</I> 
 
-<DD>The atom style defined does not have this attribute. 
+<DD>Self-explanatory. 
 
 <DT><I>Pair style COMB3 requires newton pair on</I> 
 
@@ -7059,6 +8034,11 @@ potential.
 <DD>See the newton command.  This is a restriction to use the MEAM
 potential. 
 
+<DT><I>Pair style SNAP requires newton pair on</I> 
+
+<DD>See the newton command.  This is a restriction to use the SNAP
+potential. 
+
 <DT><I>Pair style Stillinger-Weber requires atom IDs</I> 
 
 <DD>This is a requirement to use the SW potential. 
@@ -7114,6 +8094,14 @@ doc page for more details.
 
 <DD>The atom style defined does not have these attributes. 
 
+<DT><I>Pair style coul/cut/gpu requires atom attribute q</I> 
+
+<DD>The atom style defined does not have this attribute. 
+
+<DT><I>Pair style coul/debye/gpu requires atom attribute q</I> 
+
+<DD>The atom style defined does not have this attribute. 
+
 <DT><I>Pair style coul/dsf requires atom attribute q</I> 
 
 <DD>The atom style defined does not have this attribute. 
@@ -7126,6 +8114,10 @@ doc page for more details.
 
 <DD>The atom style defined does not have these attributes. 
 
+<DT><I>Pair style coul/streitz requires atom attribute q</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Pair style does not have extra field requested by compute pair/local</I> 
 
 <DD>The pair style does not support the pN value requested by the compute
@@ -7195,10 +8187,9 @@ cannot be tracked by the granular pair potential.
 
 <DD>Self-explanatory. 
 
-<DT><I>Pair style is incompatible with KSpace style</I> 
+<DT><I>Pair style is incompatible with TIP4P KSpace style</I> 
 
-<DD>If a pair style with a long-range Coulombic component is selected,
-then a kspace style must also be used. 
+<DD>The pair style does not have the requires TIP4P settings. 
 
 <DT><I>Pair style lj/charmm/coul/charmm requires atom attribute q</I> 
 
@@ -7252,10 +8243,6 @@ then a kspace style must also be used.
 
 <DD>The atom style defined does not have this attribute. 
 
-<DT><I>Pair style lj/cut/coul/msm requires atom attribute q</I> 
-
-<DD>The atom style defined does not have this attribute. 
-
 <DT><I>Pair style lj/cut/tip4p/cut requires atom IDs</I> 
 
 <DD>This is a requirement to use this potential. 
@@ -7329,6 +8316,10 @@ molecule adds forces to atoms owned by other processors.
 
 <DD>This is a requirement to use the ReaxFF potential. 
 
+<DT><I>Pair style reax requires atom attribute q</I> 
+
+<DD>The atom style defined does not have this attribute. 
+
 <DT><I>Pair style reax requires newton pair on</I> 
 
 <DD>This is a requirement to use the ReaxFF potential. 
@@ -7337,7 +8328,7 @@ molecule adds forces to atoms owned by other processors.
 
 <DD>No kspace style is defined. 
 
-<DT><I>Pair style requres a KSpace style</I> 
+<DT><I>Pair style requires use of kspace_style ewald/disp</I> 
 
 <DD>Self-explanatory. 
 
@@ -7471,13 +8462,11 @@ processor must fit in 32-bit integer.
 
 <DT><I>Potential file has duplicate entry</I> 
 
-<DD>The potential file for a SW or Tersoff potential has more than
-one entry for the same 3 ordered elements. 
+<DD>The potential file has more than one entry for the same element. 
 
 <DT><I>Potential file is missing an entry</I> 
 
-<DD>The potential file for a SW or Tersoff potential does not have a
-needed entry. 
+<DD>The potential file does not have a needed entry. 
 
 <DT><I>Power by 0 in variable formula</I> 
 
@@ -7534,6 +8523,10 @@ exist.
 
 <DD>Self-explanatory. 
 
+<DT><I>Pressure control must be used with fix nph/small</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Pressure control must be used with fix nph/sphere</I> 
 
 <DD>Self-explanatory. 
@@ -7559,7 +8552,7 @@ provided.
 
 <DD>Self-explanatory. 
 
-<DT><I>Processor partitions are inconsistent</I> 
+<DT><I>Processor partitions do not match number of allocated processors</I> 
 
 <DD>The total number of processors in all partitions must match the number
 of processors LAMMPS is running on. 
@@ -7592,19 +8585,77 @@ cart for the map option.
 
 <DD>Self-explanatory. 
 
+<DT><I>Python function evaluation failed</I> 
+
+<DD>The Python function did not run succesfully and/or did not return a
+value (if it is supposed to return a value).  This is probably due to
+some error condition in the function. 
+
+<DT><I>Python function is not callable</I> 
+
+<DD>The provided Python code was run successfully, but it not
+define a callable function with the required name. 
+
+<DT><I>Python invoke of undefined function</I> 
+
+<DD>Cannot invoke a function that has not been previously defined. 
+
+<DT><I>Python variable does not match Python function</I> 
+
+<DD>This matching is defined by the python-style variable and the python
+command. 
+
+<DT><I>Python variable has no function</I> 
+
+<DD>No python command was used to define the function associated with the
+python-style variable. 
+
+<DT><I>QEQ with 'newton pair off' not supported</I> 
+
+<DD>See the newton command.  This is a restriction to use the QEQ fixes. 
+
 <DT><I>R0 < 0 for fix spring command</I> 
 
 <DD>Equilibrium spring length is invalid. 
 
+<DT><I>RATTLE coordinate constraints are not satisfied up to desired tolerance</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>RATTLE determinant = 0.0</I> 
+
+<DD>The determinant of the matrix being solved for a single cluster
+specified by the fix rattle command is numerically invalid. 
+
+<DT><I>RATTLE failed</I> 
+
+<DD>Certain constraints were not satisfied. 
+
+<DT><I>RATTLE velocity constraints are not satisfied up to desired tolerance</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Read dump of atom property that isn't allocated</I> 
 
 <DD>Self-explanatory. 
 
+<DT><I>Read rerun dump file timestep > specified stop</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Read restart MPI-IO input not allowed with % in filename</I> 
 
 <DD>This is because a % signifies one file per processor and MPI-IO
 creates one large file for all processors. 
 
+<DT><I>Read_data shrink wrap did not assign all atoms correctly</I> 
+
+<DD>This is typically because the box-size specified in the data file is
+large compared to the actual extent of atoms in a shrink-wrapped
+dimension.  When LAMMPS shrink-wraps the box atoms will be lost if the
+processor they are re-assigned to is too far away.  Choose a box
+size closer to the actual extent of the atoms. 
+
 <DT><I>Read_dump command before simulation box is defined</I> 
 
 <DD>The read_dump command cannot be used before a read_data, read_restart,
@@ -7641,6 +8692,10 @@ library and re-build LAMMPS.
 
 <DD>Cannot specify a partition to be a receiver twice. 
 
+<DT><I>Region ID for compute chunk/atom does not exist</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Region ID for compute reduce/region does not exist</I> 
 
 <DD>Self-explanatory. 
@@ -7657,6 +8712,10 @@ library and re-build LAMMPS.
 
 <DD>Self-explanatory. 
 
+<DT><I>Region ID for fix atom/swap does not exist</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Region ID for fix ave/spatial does not exist</I> 
 
 <DD>Self-explanatory. 
@@ -7693,6 +8752,10 @@ library and re-build LAMMPS.
 
 <DD>Self-explanatory. 
 
+<DT><I>Region ID for group dynamic does not exist</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Region ID in variable formula does not exist</I> 
 
 <DD>Self-explanatory. 
@@ -7701,6 +8764,10 @@ library and re-build LAMMPS.
 
 <DD>Self-explanatory. 
 
+<DT><I>Region for fix oneway does not exist</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Region intersect region ID does not exist</I> 
 
 <DD>Self-explanatory. 
@@ -7740,6 +8807,11 @@ outside a non-periodic simulation box.
 
 <DD>See the setting for bigint in the src/lmptype.h file. 
 
+<DT><I>Required border comm not yet implemented with Kokkos</I> 
+
+<DD>There are various limitations in the communication options supported
+by Kokkos. 
+
 <DT><I>Rerun command before simulation box is defined</I> 
 
 <DD>The rerun command cannot be used before a read_data, read_restart, or
@@ -7749,7 +8821,7 @@ create_box command.
 
 <DD>Self-explanatory. 
 
-<DT><I>Resetting timestep is not allowed with fix move</I> 
+<DT><I>Resetting timestep size is not allowed with fix move</I> 
 
 <DD>This is because fix move is moving atoms based on elapsed time. 
 
@@ -7899,6 +8971,11 @@ keyword if you want this message to be an error vs warning.
 <DD>See the inside keyword if you want this message to be an error vs
 warning. 
 
+<DT><I>SRD particle %d started inside wall %d on step %ld bounce %d</I> 
+
+<DD>See the inside keyword if you want this message to be an error vs
+warning. 
+
 <DT><I>Same dimension twice in fix ave/spatial</I> 
 
 <DD>Self-explanatory. 
@@ -7993,6 +9070,12 @@ the developers if this occurs.
 <DD>Smallint stored in restart file is not consistent with LAMMPS version
 you are running. 
 
+<DT><I>Special list size exceeded in fix bond/create</I> 
+
+<DD>See the read_data command for info on setting the "extra special per
+atom" header value to allow for additional special values to be
+stored. 
+
 <DT><I>Specified processors != physical processors</I> 
 
 <DD>The 3d grid of processors defined by the processors command does not
@@ -8064,6 +9147,14 @@ fix group.
 <DD>Format of tagint stored in restart file is not consistent with LAMMPS
 version you are running.  See the settings in src/lmptype.h 
 
+<DT><I>Target pressure for fix rigid/nph cannot be < 0.0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Target pressure for fix rigid/npt/small cannot be < 0.0</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Target temperature for fix nvt/npt/nph cannot be 0.0</I> 
 
 <DD>Self-explanatory. 
@@ -8072,10 +9163,18 @@ version you are running.  See the settings in src/lmptype.h
 
 <DD>Self-explanatory. 
 
+<DT><I>Target temperature for fix rigid/npt/small cannot be 0.0</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Target temperature for fix rigid/nvt cannot be 0.0</I> 
 
 <DD>Self-explanatory. 
 
+<DT><I>Target temperature for fix rigid/nvt/small cannot be 0.0</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Temper command before simulation box is defined</I> 
 
 <DD>The temper command cannot be used before a read_data, read_restart, or
@@ -8105,6 +9204,10 @@ create_box command.
 
 <DD>Self-explanatory. 
 
+<DT><I>Temperature ID for fix temp/csvr does not exist</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Temperature ID for fix temp/rescale does not exist</I> 
 
 <DD>Self-explanatory. 
@@ -8153,6 +9256,10 @@ create_box command.
 
 <DD>Self-explanatory. 
 
+<DT><I>Temperature control must not be used with fix nph/small</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Temperature for fix nvt/sllod does not have a bias</I> 
 
 <DD>The specified compute must compute temperature with a bias. 
@@ -8265,6 +9372,10 @@ is not computing this quantity.
 <DD>Cannot use thermo_modify to set this parameter since the thermo_style
 is not computing this quantity. 
 
+<DT><I>Thermo_modify every variable returned a bad timestep</I> 
+
+<DD>The returned timestep is less than or equal to the current timestep. 
+
 <DT><I>Thermo_modify int format does not contain d character</I> 
 
 <DD>Self-explanatory. 
@@ -8317,10 +9428,19 @@ not defined by the atom style used in this simulation.
 <DD>Table size specified via pair_modify command does not work with your
 machine's floating point representation. 
 
+<DT><I>Too many -pk arguments in command line</I> 
+
+<DD>The string formed by concatenating the arguments is too long.  Use a
+package command in the input script instead. 
+
 <DT><I>Too many MSM grid levels</I> 
 
 <DD>The max number of MSM grid levels is hardwired to 10. 
 
+<DT><I>Too many args in variable function</I> 
+
+<DD>More args are used than any variable function allows. 
+
 <DT><I>Too many atom pairs for pair bop</I> 
 
 <DD>The number of atomic pairs exceeds the expected number.  Check your
@@ -8387,10 +9507,6 @@ machine's floating point representation.
 <DD>The fix shake command cannot list more masses than there are atom
 types. 
 
-<DT><I>Too many molecules for compute</I> 
-
-<DD>The limit is 2^31 = ~2 billion molecules. 
-
 <DT><I>Too many molecules for fix poems</I> 
 
 <DD>The limit is 2^31 = ~2 billion molecules. 
@@ -8448,6 +9564,16 @@ the box tilt command.
 
 <DD>Self-explanatory. 
 
+<DT><I>Trying to build an occasional neighbor list before initialization completed</I> 
+
+<DD>This is not allowed.  Source code caller needs to be modified. 
+
+<DT><I>Two fix ave commands using same compute chunk/atom command in incompatible ways</I> 
+
+<DD>They are both attempting to "lock" the chunk/atom command so that the
+chunk assignments persist for some number of timesteps, but are doing
+it in different ways. 
+
 <DT><I>Two groups cannot be the same in fix spring couple</I> 
 
 <DD>Self-explanatory. 
@@ -8460,6 +9586,10 @@ the box tilt command.
 
 <DD>CUDA mode is enabled, so the run style must include a cuda suffix. 
 
+<DT><I>USER-CUDA package does not yet support comm_style tiled</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>USER-CUDA package requires a cuda enabled atom_style</I> 
 
 <DD>Self-explanatory. 
@@ -8477,6 +9607,26 @@ quote.
 
 <DD>Self-explanatory. 
 
+<DT><I>Unexpected end of AngleCoeffs section</I> 
+
+<DD>Read a blank line. 
+
+<DT><I>Unexpected end of BondCoeffs section</I> 
+
+<DD>Read a blank line. 
+
+<DT><I>Unexpected end of DihedralCoeffs section</I> 
+
+<DD>Read a blank line. 
+
+<DT><I>Unexpected end of ImproperCoeffs section</I> 
+
+<DD>Read a blank line. 
+
+<DT><I>Unexpected end of PairCoeffs section</I> 
+
+<DD>Read a blank line. 
+
 <DT><I>Unexpected end of custom file</I> 
 
 <DD>Self-explanatory. 
@@ -8516,18 +9666,78 @@ create_box command.
 <DD>A universe or uloop style variable must specify a number of values >= to the
 number of processor partitions. 
 
+<DT><I>Unknown angle style</I> 
+
+<DD>The choice of angle style is unknown. 
+
+<DT><I>Unknown atom style</I> 
+
+<DD>The choice of atom style is unknown. 
+
+<DT><I>Unknown body style</I> 
+
+<DD>The choice of body style is unknown. 
+
+<DT><I>Unknown bond style</I> 
+
+<DD>The choice of bond style is unknown. 
+
 <DT><I>Unknown command: %s</I> 
 
 <DD>The command is not known to LAMMPS.  Check the input script. 
 
+<DT><I>Unknown compute style</I> 
+
+<DD>The choice of compute style is unknown. 
+
+<DT><I>Unknown dihedral style</I> 
+
+<DD>The choice of dihedral style is unknown. 
+
+<DT><I>Unknown dump reader style</I> 
+
+<DD>The choice of dump reader style via the format keyword is unknown. 
+
+<DT><I>Unknown dump style</I> 
+
+<DD>The choice of dump style is unknown. 
+
 <DT><I>Unknown error in GPU library</I> 
 
 <DD>Self-explanatory. 
 
+<DT><I>Unknown fix style</I> 
+
+<DD>The choice of fix style is unknown. 
+
 <DT><I>Unknown identifier in data file: %s</I> 
 
 <DD>A section of the data file cannot be read by LAMMPS. 
 
+<DT><I>Unknown improper style</I> 
+
+<DD>The choice of improper style is unknown. 
+
+<DT><I>Unknown keyword in thermo_style custom command</I> 
+
+<DD>One or more specified keywords are not recognized. 
+
+<DT><I>Unknown kspace style</I> 
+
+<DD>The choice of kspace style is unknown. 
+
+<DT><I>Unknown pair style</I> 
+
+<DD>The choice of pair style is unknown. 
+
+<DT><I>Unknown pair_modify hybrid sub-style</I> 
+
+<DD>The choice of sub-style is unknown. 
+
+<DT><I>Unknown region style</I> 
+
+<DD>The choice of region style is unknown. 
+
 <DT><I>Unknown section in molecule file</I> 
 
 <DD>Self-explanatory. 
@@ -8600,10 +9810,34 @@ deform needs to be used.
 
 <DD>If fix deform is used, the remap v option is required. 
 
+<DT><I>Using suffix cuda without USER-CUDA package enabled</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Using suffix gpu without GPU package installed</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Using suffix intel without USER-INTEL package installed</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Using suffix kk without KOKKOS package enabled</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Using suffix omp without USER-OMP package installed</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Variable ID in variable formula does not exist</I> 
 
 <DD>Self-explanatory. 
 
+<DT><I>Variable atom ID is too large</I> 
+
+<DD>Specified ID is larger than the maximum allowed atom ID. 
+
 <DT><I>Variable evaluation before simulation box is defined</I> 
 
 <DD>Cannot evaluate a compute or fix or atom-based value in a variable
@@ -8621,6 +9855,10 @@ before the simulation has been setup.
 
 <DD>Self-explanatory. 
 
+<DT><I>Variable for create_atoms is invalid style</I> 
+
+<DD>The variables must be equal-style variables. 
+
 <DT><I>Variable for dump every is invalid style</I> 
 
 <DD>Only equal-style variables can be used. 
@@ -8697,6 +9935,10 @@ before the simulation has been setup.
 
 <DD>Only equal-style variables can be used. 
 
+<DT><I>Variable for fix temp/csvr is invalid style</I> 
+
+<DD>Only equal-style variables can be used. 
+
 <DT><I>Variable for fix temp/rescale is invalid style</I> 
 
 <DD>Only equal-style variables can be used. 
@@ -8713,6 +9955,10 @@ before the simulation has been setup.
 
 <DD>Only equal-style variables can be used. 
 
+<DT><I>Variable for group dynamic is invalid style</I> 
+
+<DD>The variable must be an atom-style variable. 
+
 <DT><I>Variable for group is invalid style</I> 
 
 <DD>Only atom-style variables can be used. 
@@ -8751,8 +9997,7 @@ before the simulation has been setup.
 
 <DT><I>Variable for voronoi radius is not atom style</I> 
 
-<DD>The variable used for this command must be an atom-style variable.
-See the variable command for details. 
+<DD>Self-explanatory. 
 
 <DT><I>Variable formula compute array is accessed out-of-range</I> 
 
@@ -8776,7 +10021,11 @@ See the variable command for details.
 variable "b" is also used by varaible "a".  Circular dependencies with
 longer chains of dependence are also not allowed. 
 
-<DT><I>Variable name for compute atom/molecule does not exist</I> 
+<DT><I>Variable name between brackets must be alphanumeric or underscore characters</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for compute chunk/atom does not exist</I> 
 
 <DD>Self-explanatory. 
 
@@ -8788,6 +10037,10 @@ longer chains of dependence are also not allowed.
 
 <DD>Self-explanatory. 
 
+<DT><I>Variable name for create_atoms does not exist</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Variable name for dump every does not exist</I> 
 
 <DD>Self-explanatory. 
@@ -8824,6 +10077,10 @@ longer chains of dependence are also not allowed.
 
 <DD>Self-explanatory. 
 
+<DT><I>Variable name for fix ave/chunk does not exist</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Variable name for fix ave/correlate does not exist</I> 
 
 <DD>Self-explanatory. 
@@ -8884,10 +10141,18 @@ longer chains of dependence are also not allowed.
 
 <DD>Self-explanatory. 
 
+<DT><I>Variable name for fix temp/csvr does not exist</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Variable name for fix temp/rescale does not exist</I> 
 
 <DD>Self-explanatory. 
 
+<DT><I>Variable name for fix vector does not exist</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Variable name for fix wall does not exist</I> 
 
 <DD>Self-explanatory. 
@@ -8904,6 +10169,10 @@ longer chains of dependence are also not allowed.
 
 <DD>Self-explanatory. 
 
+<DT><I>Variable name for group dynamic does not exist</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Variable name for region cylinder does not exist</I> 
 
 <DD>Self-explanatory. 
@@ -8961,11 +10230,19 @@ or create_box command.
 
 <DD>Self-explanatory. 
 
+<DT><I>Velocity temperature ID does calculate a velocity bias</I> 
+
+<DD>The specified compute must compute a bias for temperature. 
+
 <DT><I>Velocity temperature ID does not compute temperature</I> 
 
 <DD>The compute ID given to the velocity command must compute
 temperature. 
 
+<DT><I>Verlet/split can only currently be used with comm_style brick</I> 
+
+<DD>This is a current restriction in LAMMPS. 
+
 <DT><I>Verlet/split does not yet support TIP4P</I> 
 
 <DD>This is a current limitation. 
@@ -8989,6 +10266,10 @@ Kspace processor.
 have tallied the virial, but they didn't on this timestep.  See the
 variable doc page for ideas on how to make this work. 
 
+<DT><I>Voro++ error: narea and neigh have a different size</I> 
+
+<DD>This error is returned by the Voro++ library. 
+
 <DT><I>Wall defined twice in fix wall command</I> 
 
 <DD>Self-explanatory. 
@@ -9064,11 +10345,13 @@ missing on this processor.  Typically this is because the pairwise
 cutoff is set too short or the angle has blown apart and an atom is
 too far away. 
 
-<DT><I>Atom with molecule ID = 0 included in compute molecule group</I> 
+<DT><I>Angle style in data file differs from currently defined angle style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Atom style in data file differs from currently defined atom style</I> 
 
-<DD>The group used in a compute command that operates on moleclues
-includes atoms with no molecule ID.  This is probably not what you
-want. 
+<DD>Self-explanatory. 
 
 <DT><I>Bond atom missing in box size check</I> 
 
@@ -9088,6 +10371,10 @@ bond has blown apart and an atom is too far away.
 processor.  Typically this is because the pairwise cutoff is set too
 short or the bond has blown apart and an atom is too far away. 
 
+<DT><I>Bond style in data file differs from currently defined bond style</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Bond/angle/dihedral extent > half of periodic box length</I> 
 
 <DD>This is a restriction because LAMMPS can be confused about which image
@@ -9101,18 +10388,12 @@ for a dihedral) and adding a small amount of stretch.
 
 <DD>Self-explantory. 
 
-<DT><I>Broken bonds will not alter angles, dihedrals, or impropers</I> 
-
-<DD>See the doc page for fix bond/break for more info on this
-restriction. 
-
-<DT><I>Building an occasional neighobr list when atoms may have moved too far</I> 
+<DT><I>Cannot count rigid body degrees-of-freedom before bodies are fully initialized</I> 
 
-<DD>This can cause LAMMPS to crash when the neighbor list is built.
-The solution is to check for building the regular neighbor lists
-more frequently. 
+<DD>This means the temperature associated with the rigid bodies may be
+incorrect on this timestep. 
 
-<DT><I>Cannot count rigid body degrees-of-freedom before bodies are fully initialized</I> 
+<DT><I>Cannot count rigid body degrees-of-freedom before bodies are initialized</I> 
 
 <DD>This means the temperature associated with the rigid bodies may be
 incorrect on this timestep. 
@@ -9129,6 +10410,14 @@ incorrect on this timestep.
 
 <DD>Self-explanatory. 
 
+<DT><I>Charges did not converge at step %ld: %lg</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Communication cutoff is too small for SNAP micro load balancing, increased to %lf</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Compute cna/atom cutoff may be too large to find ghost atom neighbors</I> 
 
 <DD>The neighbor cutoff used may not encompass enough ghost atoms
@@ -9141,10 +10430,15 @@ the atoms in one or more rigid bodies, so the change in
 degrees-of-freedom for the atoms in those partial rigid bodies will
 not be accounted for. 
 
-<DT><I>Created bonds will not create angles, dihedrals, or impropers</I> 
+<DT><I>Create_bonds max distance > minimum neighbor cutoff</I> 
 
-<DD>See the doc page for fix bond/create for more info on this
-restriction. 
+<DD>This means atom pairs for some atom types may not be in the neighbor
+list and thus no bond can be created between them. 
+
+<DT><I>Delete_atoms cutoff > minimum neighbor cutoff</I> 
+
+<DD>This means atom pairs for some atom types may not be in the neighbor
+list and thus an atom in that pair cannot be deleted. 
 
 <DT><I>Dihedral atoms missing at step %ld</I> 
 
@@ -9153,17 +10447,26 @@ missing on this processor.  Typically this is because the pairwise
 cutoff is set too short or the dihedral has blown apart and an atom is
 too far away. 
 
+<DT><I>Dihedral problem</I> 
+
+<DD>Conformation of the 4 listed dihedral atoms is extreme; you may want
+to check your simulation geometry. 
+
 <DT><I>Dihedral problem: %d %ld %d %d %d %d</I> 
 
 <DD>Conformation of the 4 listed dihedral atoms is extreme; you may want
 to check your simulation geometry. 
 
+<DT><I>Dihedral style in data file differs from currently defined dihedral style</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Dump dcd/xtc timestamp may be wrong with fix dt/reset</I> 
 
 <DD>If the fix changes the timestep, the dump dcd file will not
 reflect the change. 
 
-<DT><I>Error in splitting of dispersion coeffs is estimated %g%</I> 
+<DT><I>Estimated error in splitting of dispersion coeffs is %g</I> 
 
 <DD>Error is greater than 0.0001 percent. 
 
@@ -9171,6 +10474,11 @@ reflect the change.
 
 <DD>Self-explanatory. Choosing a different cutoff value may help. 
 
+<DT><I>FENE bond too long</I> 
+
+<DD>A FENE bond has stretched dangerously far.  It's interaction strength
+will be truncated to attempt to prevent the bond from blowing up. 
+
 <DT><I>FENE bond too long: %ld %d %d %g</I> 
 
 <DD>A FENE bond has stretched dangerously far.  It's interaction strength
@@ -9195,6 +10503,14 @@ restriction.
 <DD>This is probably an error, since you should not delete only one atom
 of a molecule. 
 
+<DT><I>Fix gcmc using full_energy option</I> 
+
+<DD>Fix gcmc has automatically turned on the full_energy option since it
+is required for systems like the one specified by the user. User input
+included one or more of the following: kspace, triclinic, a hybrid
+pair style, an eam pair style, or no "single" function for the pair
+style. 
+
 <DT><I>Fix move does not update angular momentum</I> 
 
 <DD>Atoms store this quantity, but fix move does not (yet) update it. 
@@ -9203,6 +10519,29 @@ of a molecule.
 
 <DD>Atoms store this quantity, but fix move does not (yet) update it. 
 
+<DT><I>Fix qeq CG convergence failed (%g) after %d iterations at %ld step</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix qeq has non-zero lower Taper radius cutoff</I> 
+
+<DD>Absolute value must be <= 0.01. 
+
+<DT><I>Fix qeq has very low Taper radius cutoff</I> 
+
+<DD>Value should typically be >= 5.0. 
+
+<DT><I>Fix qeq/dynamic tolerance may be too small for damped dynamics</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix rattle should come after all other integration fixes</I> 
+
+<DD>This fix is designed to work after all other integration fixes change
+atom positions.  Thus it should be the last integration fix specified.
+If not, it will not satisfy the desired constraints as well as it
+otherwise would. 
+
 <DT><I>Fix recenter should come after all other integration fixes</I> 
 
 <DD>Other fixes may change the position of the center-of-mass, so
@@ -9246,6 +10585,10 @@ this may cause a glitch in the profile since you are averaging
 immediately after swaps have occurred.  Flipping the order
 of the 2 fixes typically helps. 
 
+<DT><I>Fixes cannot send data in Kokkos communication, switching to classic communication</I> 
+
+<DD>This is current restriction with Kokkos. 
+
 <DT><I>For better accuracy use 'pair_modify table 0'</I> 
 
 <DD>The user-specified force accuracy cannot be achieved unless the table
@@ -9261,6 +10604,10 @@ feature is disabled by using 'pair_modify table 0'.
 computes a temperature on a different group of atoms than the fix
 itself operates on.  This is probably not what you want to do. 
 
+<DT><I>H matrix size has been exceeded: m_fill=%d H.m=%d\n</I> 
+
+<DD>This is the size of the matrix. 
+
 <DT><I>Improper atoms missing at step %ld</I> 
 
 <DD>One or more of 4 atoms needed to compute a particular improper are
@@ -9273,6 +10620,10 @@ too far away.
 <DD>Conformation of the 4 listed improper atoms is extreme; you may want
 to check your simulation geometry. 
 
+<DT><I>Improper style in data file differs from currently defined improper style</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Inconsistent image flags</I> 
 
 <DD>The image flags for a pair on bonded atoms appear to be inconsistent.
@@ -9368,21 +10719,11 @@ interactions.
 <DD>The create_atoms command will only create molecules of a single type,
 i.e. the first molecule in the template. 
 
-<DT><I>Molecule template for fix deposit has multiple molecules</I> 
-
-<DD>The fix deposit command will only create molecules of a single type,
-i.e. the first molecule in the template. 
-
-<DT><I>Molecule template for fix pour has multiple molecules</I> 
+<DT><I>Molecule template for fix gcmc has multiple molecules</I> 
 
-<DD>The fix pour command will only create molecules of a single type,
+<DD>The fix gcmc command will only create molecules of a single type,
 i.e. the first molecule in the template. 
 
-<DT><I>Molecule template for fix rigid/small has multiple molecules</I> 
-
-<DD>The fix rigid/small command will only recoginze molecules of a single
-type, i.e. the first molecule in the template. 
-
 <DT><I>Molecule template for fix shake has multiple molecules</I> 
 
 <DD>The fix shake command will only recoginze molecules of a single
@@ -9412,6 +10753,10 @@ type, i.e. the first molecule in the template.
 
 <DD>It is not efficient to use compute ke/atom more than once. 
 
+<DT><I>More than one compute dilatation/atom</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>More than one compute erotate/sphere/atom</I> 
 
 <DD>It is not efficient to use compute erorate/sphere/atom more than once. 
@@ -9420,9 +10765,21 @@ type, i.e. the first molecule in the template.
 
 <DD>It is not efficient to use compute ke/atom more than once. 
 
-<DT><I>More than one compute voronoi/atom command</I> 
+<DT><I>More than one compute plasticity/atom</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>More than one compute sna/atom</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>More than one compute snad/atom</I> 
 
-<DD>It is not efficient to use compute voronoi/atom more than once. 
+<DD>Self-explanatory. 
+
+<DT><I>More than one compute snav/atom</I> 
+
+<DD>Self-explanatory. 
 
 <DT><I>More than one fix poems</I> 
 
@@ -9455,6 +10812,10 @@ a new style.
 <DD>The 2nd partition performs a kspace calculation so the kspace_style
 command must be used. 
 
+<DT><I>No automatic unit conversion to XTC file format conventions possible for units lj</I> 
+
+<DD>This means no scaling will be performed. 
+
 <DT><I>No fixes defined, atoms won't move</I> 
 
 <DD>If you are not using a fix like nve, nvt, npt then atom velocities and
@@ -9488,11 +10849,17 @@ USER-OMP pacakge.
 advance the positions or velocities of an atom more than once
 per timestep. 
 
-<DT><I>One or more compute molecules has atoms not in group</I> 
+<DT><I>One or more chunks do not contain all atoms in molecule</I> 
+
+<DD>This may not be what you intended. 
+
+<DT><I>One or more dynamic groups may not be updated at correct point in timestep</I> 
 
-<DD>The group used in a compute command that operates on moleclues does
-not include all the atoms in some molecules.  This is probably not
-what you want. 
+<DD>If there are other fixes that act immediately after the intitial stage
+of time integration within a timestep (i.e. after atoms move), then
+the command that sets up the dynamic group should appear after those
+fixes.  This will insure that dynamic group assignements are made
+after all atoms have moved. 
 
 <DT><I>One or more respa levels compute no forces</I> 
 
@@ -9522,18 +10889,26 @@ what you want.
 
 <DD>Collision model in DSMC is breaking down. 
 
+<DT><I>Pair style in data file differs from currently defined pair style</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Particle deposition was unsuccessful</I> 
 
 <DD>The fix deposit command was not able to insert as many atoms as
 needed.  The requested volume fraction may be too high, or other atoms
 may be in the insertion region. 
 
-<DT><I>Reducing PPPM order b/c stencil extends beyond nearest neighbor processor</I> 
+<DT><I>Proc sub-domain size < neighbor skin, could lead to lost atoms</I> 
 
-<DD>This may lead to a larger grid than desired.  See the kspace_modify overlap
-command to prevent changing of the PPPM order. 
+<DD>The decomposition of the physical domain (likely due to load
+balancing) has led to a processor's sub-domain being smaller than the
+neighbor skin in one or more dimensions.  Since reneighboring is
+triggered by atoms moving the skin distance, this may lead to lost
+atoms, if an atom moves all the way across a neighboring processor's
+sub-domain before reneighboring is triggered. 
 
-<DT><I>Reducing PPPM order b/c stencil extends beyond neighbor processor</I> 
+<DT><I>Reducing PPPM order b/c stencil extends beyond nearest neighbor processor</I> 
 
 <DD>This may lead to a larger grid than desired.  See the kspace_modify overlap
 command to prevent changing of the PPPM order. 
@@ -9634,6 +11009,11 @@ keyword if you want this message to be an error vs warning.
 <DD>See the inside keyword if you want this message to be an error vs
 warning. 
 
+<DT><I>SRD particle %d started inside wall %d on step %ld bounce %d</I> 
+
+<DD>See the inside keyword if you want this message to be an error vs
+warning. 
+
 <DT><I>Shake determinant < 0.0</I> 
 
 <DD>The determinant of the quadratic equation being solved for a single
@@ -9693,6 +11073,10 @@ pressure, the kinetic energy contribution from the temperature is
 assumed to also be for all atoms.  Thus the pressure printed by thermo
 could be inaccurate. 
 
+<DT><I>The fix ave/spatial command has been replaced by the more flexible fix ave/chunk and compute chunk/atom commands -- fix ave/spatial will be removed in the summer of 2015</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>The minimizer does not re-orient dipoles when using fix efield</I> 
 
 <DD>This means that only the atom coordinates will be minimized,
@@ -9749,6 +11133,10 @@ compute temp/deform in this case.
 <DD>The deformation will heat the SRD particles so this can
 be dangerous. 
 
+<DT><I>Using kspace solver on system with no charge</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Using largest cut-off for lj/long/dipole/long long long</I> 
 
 <DD>Self-explanatory. 
@@ -9765,6 +11153,10 @@ be dangerous.
 
 <DD>Self-explanatory. 
 
+<DT><I>Using package gpu without any pair style defined</I> 
+
+<DD>Self-explanatory. 
+
 <DT><I>Using pair tail corrections with nonperiodic system</I> 
 
 <DD>This is probably a bogus thing to do, since tail corrections are
diff --git a/doc/Section_errors.txt b/doc/Section_errors.txt
index c75538e530..a58ad98796 100644
--- a/doc/Section_errors.txt
+++ b/doc/Section_errors.txt
@@ -200,6 +200,10 @@ setting. :dd
 All angle coefficients must be set in the data file or by the
 angle_coeff command before running a simulation. :dd
 
+{All atoms of a swapped type must have the same charge.} :dt
+
+Self-explanatory. :dd
+
 {All bond coeffs are not set} :dt
 
 All bond coefficients must be set in the data file or by the
@@ -224,10 +228,10 @@ command. :dd
 
 {All mol IDs should be set for fix gcmc group atoms} :dt
 
-The molecule flag is on, yet not all molecule ids in the fix group have
-been set to non-zero positive values by the user. This is an error since
-all atoms in the fix gcmc group are eligible for deletion, rotation, and
-translation and therefore must have valid molecule ids. :dd
+The molecule flag is on, yet not all molecule ids in the fix group
+have been set to non-zero positive values by the user. This is an
+error since all atoms in the fix gcmc group are eligible for deletion,
+rotation, and translation and therefore must have valid molecule ids. :dd
 
 {All pair coeffs are not set} :dt
 
@@ -267,6 +271,13 @@ missing on this processor.  Typically this is because the pairwise
 cutoff is set too short or the angle has blown apart and an atom is
 too far away. :dd
 
+{Angle atoms missing on proc %d at step %ld} :dt
+
+One or more of 3 atoms needed to compute a particular angle are
+missing on this processor.  Typically this is because the pairwise
+cutoff is set too short or the angle has blown apart and an atom is
+too far away. :dd
+
 {Angle coeff for hybrid has invalid style} :dt
 
 Angle style hybrid uses another angle style as one of its
@@ -561,16 +572,20 @@ the Newton-Rhaphson method, but found a non-positive or NaN cutoff :dd
 The balance command cannot be used before a read_data, read_restart,
 or create_box command. :dd
 
-{Balance dynamic string is invalid} :dt
-
-The string can only contain the characters "x", "y", or "z". :dd
-
 {Balance produced bad splits} :dt
 
 This should not occur.  It means two or more cutting plane locations
 are on top of each other or out of order.  Report the problem to the
 developers. :dd
 
+{Balance rcb cannot be used with comm_style brick} :dt
+
+Comm_style tiled must be used instead. :dd
+
+{Balance shift string is invalid} :dt
+
+The string can only contain the characters "x", "y", or "z". :dd
+
 {Bias compute does not calculate a velocity bias} :dt
 
 The specified compute must compute a bias for temperature. :dd
@@ -646,6 +661,12 @@ The 2nd atom needed to compute a particular bond is missing on this
 processor.  Typically this is because the pairwise cutoff is set too
 short or the bond has blown apart and an atom is too far away. :dd
 
+{Bond atoms missing on proc %d at step %ld} :dt
+
+The 2nd atom needed to compute a particular bond is missing on this
+processor.  Typically this is because the pairwise cutoff is set too
+short or the bond has blown apart and an atom is too far away. :dd
+
 {Bond coeff for hybrid has invalid style} :dt
 
 Bond style hybrid uses another bond style as one of its coefficients.
@@ -701,6 +722,14 @@ List of bond table parameters must include N setting. :dd
 
 The values in the tabulated file must be monotonically increasing. :dd
 
+{BondAngle coeff for hybrid angle has invalid format} :dt
+
+No "ba" field should appear in data file entry. :dd
+
+{BondBond coeff for hybrid angle has invalid format} :dt
+
+No "bb" field should appear in data file entry. :dd
+
 {Bond_coeff command before bond_style is defined} :dt
 
 Coefficients cannot be set in the data file or via the bond_coeff
@@ -799,10 +828,6 @@ This feature is not yet supported. :dd
 
 This feature is not yet supported. :dd
 
-{Cannot (yet) use K-space slab correction with compute group/group} :dt
-
-This option is not yet supported. :dd
-
 {Cannot (yet) use K-space slab correction with compute group/group for triclinic systems} :dt
 
 This option is not yet supported. :dd
@@ -835,6 +860,10 @@ This option is not yet supported. :dd
 
 This feature is not yet supported. :dd
 
+{Cannot (yet) use molecular templates with Kokkos} :dt
+
+Self-explanatory. :dd
+
 {Cannot (yet) use single precision with MSM (remove -DFFT_SINGLE from Makefile and recompile)} :dt
 
 Single precision cannot be used with MSM. :dd
@@ -894,6 +923,10 @@ size. :dd
 This is because fix pour pre-computes the time delay for particles to
 fall out of the insertion volume due to gravity. :dd
 
+{Cannot change to comm_style brick from tiled layout} :dt
+
+Self-explanatory. :dd
+
 {Cannot change_box after reading restart file with per-atom info} :dt
 
 This is because the restart file info cannot be migrated with the
@@ -908,16 +941,15 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
+{Cannot clear group all} :dt
+
+This operation is not allowed. :dd
+
 {Cannot close restart file - MPI error: %s} :dt
 
 This error was generated by MPI when reading/writing an MPI-IO restart
 file. :dd
 
-{Cannot compute PPPM G} :dt
-
-The Ewald factor could not be computed for the current choice of
-grid size, cutoff, accuracy. :dd
-
 {Cannot compute initial g_ewald_disp} :dt
 
 LAMMPS failed to compute an initial guess for the PPPM_disp g_ewald_6
@@ -977,6 +1009,14 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
+{Cannot delete_atoms bond yes for non-molecular systems} :dt
+
+Self-explanatory. :dd
+
+{Cannot delete_atoms mol yes for non-molecular systems} :dt
+
+Self-explanatory. :dd
+
 {Cannot displace_atoms after reading restart file with per-atom info} :dt
 
 This is because the restart file info cannot be migrated with the
@@ -988,6 +1028,11 @@ will assign the restart file info to actual atoms. :dd
 This is a restriction due to the way atoms are organized in a list to
 enable the atom_modify first command. :dd
 
+{Cannot do atom/swap on atoms in atom_modify first group} :dt
+
+This is a restriction due to the way atoms are organized in a list to
+enable the atom_modify first command. :dd
+
 {Cannot dump sort on atom IDs with no atom IDs defined} :dt
 
 Self-explanatory. :dd
@@ -997,19 +1042,40 @@ Self-explanatory. :dd
 In this mode, each processor dumps its atoms to a file, so
 no sorting is allowed. :dd
 
+{Cannot embed Python when also extending Python with LAMMPS} :dt
+
+When running LAMMPS via Python through the LAMMPS library interface
+you cannot also user the input script python command. :dd
+
 {Cannot evaporate atoms in atom_modify first group} :dt
 
 This is a restriction due to the way atoms are organized in
 a list to enable the atom_modify first command. :dd
 
+{Cannot find create_bonds group ID} :dt
+
+Self-explanatory. :dd
+
 {Cannot find delete_bonds group ID} :dt
 
 Group ID used in the delete_bonds command does not exist. :dd
 
+{Cannot find specified group ID for core particles} :dt
+
+Self-explanatory. :dd
+
+{Cannot find specified group ID for shell particles} :dt
+
+Self-explanatory. :dd
+
 {Cannot have both pair_modify shift and tail set to yes} :dt
 
 These 2 options are contradictory. :dd
 
+{Cannot intersect groups using a dynamic group} :dt
+
+This operation is not allowed. :dd
+
 {Cannot mix molecular and molecule template atom styles} :dt
 
 Self-explanatory. :dd
@@ -1038,14 +1104,14 @@ path and name are correct. :dd
 The specified COMB potential file cannot be opened.  Check that the
 path and name are correct. :dd
 
-{Cannot open COMB3 C library file} :dt
+{Cannot open COMB3 lib.comb3 file} :dt
 
-The extra lib.comb3 file for carbon cannot be opened.  Check that it
-exists. :dd
+The COMB3 library file cannot be opened.  Check that the path and name
+are correct. :dd
 
 {Cannot open COMB3 potential file %s} :dt
 
-The specified COMB potential file cannot be opened.  Check that the
+The specified COMB3 potential file cannot be opened.  Check that the
 path and name are correct. :dd
 
 {Cannot open EAM potential file %s} :dt
@@ -1068,6 +1134,16 @@ path and name are correct. :dd
 The specified MEAM potential file cannot be opened.  Check that the
 path and name are correct. :dd
 
+{Cannot open SNAP coefficient file %s} :dt
+
+The specified SNAP coefficient file cannot be opened.  Check that the
+path and name are correct. :dd
+
+{Cannot open SNAP parameter file %s} :dt
+
+The specified SNAP parameter file cannot be opened.  Check that the
+path and name are correct. :dd
+
 {Cannot open Stillinger-Weber potential file %s} :dt
 
 The specified SW potential file cannot be opened.  Check that the path
@@ -1082,6 +1158,11 @@ and name are correct. :dd
 
 Self-explanatory. :dd
 
+{Cannot open coul/streitz potential file %s} :dt
+
+The specified coul/streitz potential file cannot be opened.  Check
+that the path and name are correct. :dd
+
 {Cannot open custom file} :dt
 
 Self-explanatory. :dd
@@ -1101,6 +1182,11 @@ directory to search for matching file names. :dd
 The output file for the dump command cannot be opened.  Check that the
 path and name are correct. :dd
 
+{Cannot open dump file %s} :dt
+
+The output file for the dump command cannot be opened.  Check that the
+path and name are correct. :dd
+
 {Cannot open file %s} :dt
 
 The specified file cannot be opened.  Check that the path and name are
@@ -1112,6 +1198,11 @@ executable can be found and run. :dd
 The specified file cannot be opened.  Check that the path and name are
 correct. :dd
 
+{Cannot open fix ave/chunk file %s} :dt
+
+The specified file cannot be opened.  Check that the path and name are
+correct. :dd
+
 {Cannot open fix ave/correlate file %s} :dt
 
 The specified file cannot be opened.  Check that the path and name are
@@ -1145,6 +1236,11 @@ correct. :dd
 
 The output file generated by the fix print command cannot be opened :dd
 
+{Cannot open fix qeq parameter file %s} :dt
+
+The specified file cannot be opened.  Check that the path and name are
+correct. :dd
+
 {Cannot open fix qeq/comb file %s} :dt
 
 The output file for the fix qeq/combs command cannot be opened.
@@ -1271,6 +1367,10 @@ created. :dd
 This error was generated by MPI when reading/writing an MPI-IO restart
 file. :dd
 
+{Cannot read_data add and merge} :dt
+
+These options are not yet supported. :dd
+
 {Cannot read_data after simulation box is defined} :dt
 
 The read_data command cannot be used after a read_data,
@@ -1381,11 +1481,27 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
+{Cannot subtract groups using a dynamic group} :dt
+
+This operation is not allowed. :dd
+
+{Cannot union groups using a dynamic group} :dt
+
+This operation is not allowed. :dd
+
+{Cannot use -cuda on and -kokkos on together} :dt
+
+This is not allowed since both packages can use GPUs. :dd
+
 {Cannot use -cuda on without USER-CUDA installed} :dt
 
 The USER-CUDA package must be installed via "make yes-user-cuda"
 before LAMMPS is built. :dd
 
+{Cannot use -kokkos on without KOKKOS installed} :dt
+
+Self-explanatory. :dd
+
 {Cannot use -reorder after -partition} :dt
 
 Self-explanatory.  See doc page discussion of command-line switches. :dd
@@ -1397,13 +1513,23 @@ The kspace style ewald cannot be used in 2d simulations.  You can use
 
 {Cannot use Ewald/disp solver on system with no charge, dipole, or LJ particles} :dt
 
-No atoms in system have a non-zero charge or dipole, or are LJ particles.  Change
-charges/dipoles or change options of the kspace solver/pair style. :dd
+No atoms in system have a non-zero charge or dipole, or are LJ
+particles.  Change charges/dipoles or change options of the kspace
+solver/pair style. :dd
 
 {Cannot use EwaldDisp with 2d simulation} :dt
 
 This is a current restriction of this command. :dd
 
+{Cannot use GPU package with USER-CUDA package enabled} :dt
+
+You cannot use both the GPU and USER-CUDA packages
+together.  Use one or the other. :dd
+
+{Cannot use Kokkos pair style with rRESPA inner/middle} :dt
+
+rRESPA inner/middle options are not yet supported by Kokkos. :dd
+
 {Cannot use NEB unless atom map exists} :dt
 
 Use the atom_modify command to create an atom map. :dd
@@ -1478,14 +1604,72 @@ type p (periodic). :dd
 
 Self-explanatory.  See the atom_modify command to create a map. :dd
 
+{Cannot use both com and bias with compute temp/chunk} :dt
+
+Self-explanatory. :dd
+
+{Cannot use chosen neighbor list style with buck/kk} :dt
+
+That style is not supported by Kokkos. :dd
+
+{Cannot use chosen neighbor list style with coul/cut/kk} :dt
+
+That style is not supported by Kokkos. :dd
+
+{Cannot use chosen neighbor list style with coul/dsf/kk} :dt
+
+That style is not supported by Kokkos. :dd
+
+{Cannot use chosen neighbor list style with coul/wolf/kk} :dt
+
+That style is not supported by Kokkos. :dd
+
+{Cannot use chosen neighbor list style with lj/cut/coul/cut/kk} :dt
+
+That style is not supported by Kokkos. :dd
+
+{Cannot use chosen neighbor list style with lj/cut/coul/long/kk} :dt
+
+That style is not supported by Kokkos. :dd
+
+{Cannot use chosen neighbor list style with lj/cut/kk} :dt
+
+That style is not supported by Kokkos. :dd
+
+{Cannot use chosen neighbor list style with pair eam/kk} :dt
+
+That style is not supported by Kokkos. :dd
+
+{Cannot use compute chunk/atom bin z for 2d model} :dt
+
+Self-explanatory. :dd
+
 {Cannot use compute cluster/atom unless atoms have IDs} :dt
 
 Atom IDs are used to identify clusters. :dd
 
+{Cannot use create_atoms rotate unless single style} :dt
+
+Self-explanatory. :dd
+
+{Cannot use create_bonds unless atoms have IDs} :dt
+
+This command requires a mapping from global atom IDs to local atoms,
+but the atoms that have been defined have no IDs. :dd
+
+{Cannot use create_bonds with non-molecular system} :dt
+
+Self-explanatory. :dd
+
 {Cannot use cwiggle in variable formula between runs} :dt
 
 This is a function of elapsed time. :dd
 
+{Cannot use delete_atoms bond yes with atom_style template} :dt
+
+This is because the bonds for that atom style are hardwired in the
+molecule template. :dd
+
 {Cannot use delete_atoms unless atoms have IDs} :dt
 
 Your atoms do not have IDs, so the delete_atoms command cannot be
@@ -1503,10 +1687,9 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
-{Cannot use fix GPU with USER-CUDA mode enabled} :dt
+{Cannot use dynamic group with fix adapt atom} :dt
 
-You cannot use both the GPU and USER-CUDA packages
-together.  Use one or the other. :dd
+This is not yet supported. :dd
 
 {Cannot use fix TMD unless atom map exists} :dt
 
@@ -1592,10 +1775,9 @@ Self-explanatory. :dd
 Fix gcmc is set up to run in 3d only. No 2d simulations with fix gcmc
 are allowed. :dd
 
-{Cannot use fix gcmc with a triclinic box} :dt
+{Cannot use fix gcmc shake and not molecule} :dt
 
-Fix gcmc is set up to run with othogonal boxes only. Simulations with
-triclinic boxes and fix gcmc are not allowed. :dd
+Self-explanatory. :dd
 
 {Cannot use fix msst without per-type mass defined} :dt
 
@@ -1682,6 +1864,11 @@ This would be changing the same box dimension twice. :dd
 When specifying a diagonal pressure component, the dimension must be
 periodic. :dd
 
+{Cannot use fix rigid/small npt/nph on a non-periodic dimension} :dt
+
+When specifying a diagonal pressure component, the dimension must be
+periodic. :dd
+
 {Cannot use fix shake with non-molecular system} :dt
 
 Your choice of atom style does not have bonds. :dd
@@ -1743,28 +1930,10 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
-{Cannot use force/hybrid_neigh with triclinic box} :dt
-
-Self-explanatory. :dd
-
-{Cannot use force/neigh with triclinic box} :dt
-
-This is a current limitation of the GPU implementation
-in LAMMPS. :dd
-
 {Cannot use include command within an if command} :dt
 
 Self-explanatory. :dd
 
-{Cannot use kspace solver on system with no charge} :dt
-
-No atoms in system have a non-zero charge. :dd
-
-{Cannot use kspace solver with selected options on system with no charge} :dt
-
-No atoms in system have a non-zero charge. Change charges or change 
-options of the kspace solver/pair style. :dd
-
 {Cannot use lines with fix srd unless overlap is set} :dt
 
 This is because line segements are connected to each other. :dd
@@ -1828,6 +1997,14 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
+{Cannot use newton pair with coul/cut/gpu pair style} :dt
+
+Self-explanatory. :dd
+
+{Cannot use newton pair with coul/debye/gpu pair style} :dt
+
+Self-explanatory. :dd
+
 {Cannot use newton pair with coul/dsf/gpu pair style} :dt
 
 Self-explanatory. :dd
@@ -1840,6 +2017,14 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
+{Cannot use newton pair with dpd/gpu pair style} :dt
+
+Self-explanatory. :dd
+
+{Cannot use newton pair with dpd/tstat/gpu pair style} :dt
+
+Self-explanatory. :dd
+
 {Cannot use newton pair with eam/gpu pair style} :dt
 
 Self-explanatory. :dd
@@ -1933,6 +2118,10 @@ Self-explanatory. :dd
 Fix setforce cannot be used in this manner.  Use fix addforce
 instead. :dd
 
+{Cannot use non-zero z offset in read_data for 2d simulation} :dt
+
+The offset option is not yet supported. :dd
+
 {Cannot use nonperiodic boundares with fix ttm} :dt
 
 This fix requires a fully periodic simulation box. :dd
@@ -1965,6 +2154,10 @@ slab with a non-periodic z dimension. :dd
 
 Self-explanatory. :dd
 
+{Cannot use package gpu neigh yes with triclinic box} :dt
+
+This is a current restriction in LAMMPS. :dd
+
 {Cannot use pair hybrid with GPU neighbor list builds} :dt
 
 Neighbor list builds must be done on the CPU for this pair style. :dd
@@ -2024,6 +2217,10 @@ The format of this file requires snapshots at regular intervals. :dd
 
 This is a function of elapsed time. :dd
 
+{Cannot use velocity bias command without temp keyword} :dt
+
+Self-explanatory. :dd
+
 {Cannot use velocity create loop all unless atoms have IDs} :dt
 
 Atoms in the simulation to do not have IDs, so this style
@@ -2050,6 +2247,26 @@ Cannot specify both options at the same time. :dd
 This error was generated by MPI when reading/writing an MPI-IO restart
 file. :dd
 
+{Cannot yet use KSpace solver with grid with comm style tiled} :dt
+
+This is current restriction in LAMMPS. :dd
+
+{Cannot yet use comm_style tiled with multi-mode comm} :dt
+
+Self-explanatory. :dd
+
+{Cannot yet use comm_style tiled with triclinic box} :dt
+
+Self-explanatory. :dd
+
+{Cannot yet use fix bond/break with this improper style} :dt
+
+This is a current restriction in LAMMPS. :dd
+
+{Cannot yet use fix bond/create with this improper style} :dt
+
+This is a current restriction in LAMMPS. :dd
+
 {Cannot zero Langevin force of 0 atoms} :dt
 
 The group has zero atoms, so you cannot request its force
@@ -2073,94 +2290,134 @@ The "dim volume" option must be used immediately following one or two
 settings for "dim1 ..." (and optionally "dim2 ...") and must be for a
 different dimension, i.e. dim != dim1 and dim != dim2. :dd
 
-{Communicate group != atom_modify first group} :dt
+{Chunk/atom compute does not exist for compute angmom/chunk} :dt
 
 Self-explanatory. :dd
 
-{Compute ID for compute atom/molecule does not exist} :dt
+{Chunk/atom compute does not exist for compute com/chunk} :dt
 
 Self-explanatory. :dd
 
-{Compute ID for compute reduce does not exist} :dt
+{Chunk/atom compute does not exist for compute gyration/chunk} :dt
 
 Self-explanatory. :dd
 
-{Compute ID for compute slice does not exist} :dt
+{Chunk/atom compute does not exist for compute inertia/chunk} :dt
 
 Self-explanatory. :dd
 
-{Compute ID for fix ave/atom does not exist} :dt
+{Chunk/atom compute does not exist for compute msd/chunk} :dt
 
 Self-explanatory. :dd
 
-{Compute ID for fix ave/correlate does not exist} :dt
+{Chunk/atom compute does not exist for compute omega/chunk} :dt
 
 Self-explanatory. :dd
 
-{Compute ID for fix ave/histo does not exist} :dt
+{Chunk/atom compute does not exist for compute property/chunk} :dt
 
 Self-explanatory. :dd
 
-{Compute ID for fix ave/spatial does not exist} :dt
+{Chunk/atom compute does not exist for compute temp/chunk} :dt
 
 Self-explanatory. :dd
 
-{Compute ID for fix ave/time does not exist} :dt
+{Chunk/atom compute does not exist for compute torque/chunk} :dt
 
 Self-explanatory. :dd
 
-{Compute ID for fix store/state does not exist} :dt
+{Chunk/atom compute does not exist for compute vcm/chunk} :dt
 
 Self-explanatory. :dd
 
-{Compute ID must be alphanumeric or underscore characters} :dt
+{Chunk/atom compute does not exist for fix ave/chunk} :dt
 
 Self-explanatory. :dd
 
-{Compute angle/local used when angles are not allowed} :dt
+{Comm tiled invalid index in box drop brick} :dt
 
-The atom style does not support angles. :dd
+Internal error check in comm_style tiled which should not occur.
+Contact the developers. :dd
+
+{Comm tiled mis-match in box drop brick} :dt
+
+Internal error check in comm_style tiled which should not occur.
+Contact the developers. :dd
+
+{Comm_modify group != atom_modify first group} :dt
+
+Self-explanatory. :dd
+
+{Communication cutoff for comm_style tiled cannot exceed periodic box length} :dt
+
+Self-explanatory. :dd
+
+{Communication cutoff too small for SNAP micro load balancing} :dt
+
+This can happen if you change the neighbor skin after your pair_style
+command or if your box dimensions grow during a run. You can set the
+cutoff explicitly via the comm_modify cutoff command. :dd
+
+{Compute %s does not allow use of dynamic group} :dt
+
+Dynamic groups have not yet been enabled for this compute. :dd
+
+{Compute ID for compute chunk/atom does not exist} :dt
+
+Self-explanatory. :dd
+
+{Compute ID for compute reduce does not exist} :dt
+
+Self-explanatory. :dd
 
-{Compute atom/molecule compute array is accessed out-of-range} :dt
+{Compute ID for compute slice does not exist} :dt
 
 Self-explanatory. :dd
 
-{Compute atom/molecule compute does not calculate a per-atom array} :dt
+{Compute ID for fix ave/atom does not exist} :dt
 
 Self-explanatory. :dd
 
-{Compute atom/molecule compute does not calculate a per-atom vector} :dt
+{Compute ID for fix ave/chunk does not exist} :dt
 
 Self-explanatory. :dd
 
-{Compute atom/molecule compute does not calculate per-atom values} :dt
+{Compute ID for fix ave/correlate does not exist} :dt
 
 Self-explanatory. :dd
 
-{Compute atom/molecule fix array is accessed out-of-range} :dt
+{Compute ID for fix ave/histo does not exist} :dt
 
 Self-explanatory. :dd
 
-{Compute atom/molecule fix does not calculate a per-atom array} :dt
+{Compute ID for fix ave/spatial does not exist} :dt
 
 Self-explanatory. :dd
 
-{Compute atom/molecule fix does not calculate a per-atom vector} :dt
+{Compute ID for fix ave/time does not exist} :dt
 
 Self-explanatory. :dd
 
-{Compute atom/molecule fix does not calculate per-atom values} :dt
+{Compute ID for fix store/state does not exist} :dt
 
 Self-explanatory. :dd
 
-{Compute atom/molecule requires molecular atom style} :dt
+{Compute ID for fix vector does not exist} :dt
 
 Self-explanatory. :dd
 
-{Compute atom/molecule variable is not atom-style variable} :dt
+{Compute ID must be alphanumeric or underscore characters} :dt
 
 Self-explanatory. :dd
 
+{Compute angle/local used when angles are not allowed} :dt
+
+The atom style does not support angles. :dd
+
+{Compute angmom/chunk does not use chunk/atom compute} :dt
+
+The style of the specified compute is not chunk/atom. :dd
+
 {Compute body/local requires atom style body} :dt
 
 Self-explanatory. :dd
@@ -2174,53 +2431,130 @@ The atom style does not support bonds. :dd
 This is because the computation of the centro-symmetry values
 uses a pairwise neighbor list. :dd
 
-{Compute cluster/atom cutoff is longer than pairwise cutoff} :dt
+{Compute chunk/atom compute array is accessed out-of-range} :dt
 
-Cannot identify clusters beyond cutoff. :dd
+The index for the array is out of bounds. :dd
 
-{Compute cluster/atom requires a pair style be defined} :dt
+{Compute chunk/atom compute does not calculate a per-atom array} :dt
 
-This is so that the pair style defines a cutoff distance which
-is used to find clusters. :dd
+Self-explanatory. :dd
 
-{Compute cna/atom cutoff is longer than pairwise cutoff} :dt
+{Compute chunk/atom compute does not calculate a per-atom vector} :dt
 
-Self-explantory. :dd
+Self-explanatory. :dd
 
-{Compute cna/atom requires a pair style be defined} :dt
+{Compute chunk/atom compute does not calculate per-atom values} :dt
 
-Self-explantory. :dd
+Self-explanatory. :dd
+
+{Compute chunk/atom fix array is accessed out-of-range} :dt
 
-{Compute com/molecule requires molecular atom style} :dt
+the index for the array is out of bounds. :dd
+
+{Compute chunk/atom fix does not calculate a per-atom array} :dt
 
 Self-explanatory. :dd
 
-{Compute contact/atom requires a pair style be defined} :dt
+{Compute chunk/atom fix does not calculate a per-atom vector} :dt
 
-Self-explantory. :dd
+Self-explanatory. :dd
 
-{Compute contact/atom requires atom style sphere} :dt
+{Compute chunk/atom fix does not calculate per-atom values} :dt
 
 Self-explanatory. :dd
 
-{Compute coord/atom cutoff is longer than pairwise cutoff} :dt
+{Compute chunk/atom for triclinic boxes requires units reduced} :dt
 
-Cannot compute coordination at distances longer than the pair cutoff,
-since those atoms are not in the neighbor list. :dd
+Self-explanatory. :dd
 
-{Compute coord/atom requires a pair style be defined} :dt
+{Compute chunk/atom ids once but nchunk is not once} :dt
 
-Self-explantory. :dd
+You cannot assign chunks IDs to atom permanently if the number of
+chunks may change. :dd
 
-{Compute damage/atom requires peridynamic potential} :dt
+{Compute chunk/atom molecule for non-molecular system} :dt
 
-Damage is a Peridynamic-specific metric.  It requires you
-to be running a Peridynamics simulation. :dd
+Self-explanatory. :dd
 
-{Compute dihedral/local used when dihedrals are not allowed} :dt
+{Compute chunk/atom stores no IDs for compute property/chunk} :dt
+
+It will only store IDs if its compress option is enabled. :dd
+
+{Compute chunk/atom stores no coord1 for compute property/chunk} :dt
+
+Only certain binning options for comptue chunk/atom store coordinates. :dd
+
+{Compute chunk/atom stores no coord2 for compute property/chunk} :dt
+
+Only certain binning options for comptue chunk/atom store coordinates. :dd
+
+{Compute chunk/atom stores no coord3 for compute property/chunk} :dt
+
+Only certain binning options for comptue chunk/atom store coordinates. :dd
+
+{Compute chunk/atom variable is not atom-style variable} :dt
+
+Self-explanatory. :dd
+
+{Compute chunk/atom without bins cannot use discard mixed} :dt
+
+That discard option only applies to the binning styles. :dd
+
+{Compute cluster/atom cutoff is longer than pairwise cutoff} :dt
+
+Cannot identify clusters beyond cutoff. :dd
+
+{Compute cluster/atom requires a pair style be defined} :dt
+
+This is so that the pair style defines a cutoff distance which
+is used to find clusters. :dd
+
+{Compute cna/atom cutoff is longer than pairwise cutoff} :dt
+
+Self-explantory. :dd
+
+{Compute cna/atom requires a pair style be defined} :dt
+
+Self-explantory. :dd
+
+{Compute com/chunk does not use chunk/atom compute} :dt
+
+The style of the specified compute is not chunk/atom. :dd
+
+{Compute contact/atom requires a pair style be defined} :dt
+
+Self-explantory. :dd
+
+{Compute contact/atom requires atom style sphere} :dt
+
+Self-explanatory. :dd
+
+{Compute coord/atom cutoff is longer than pairwise cutoff} :dt
+
+Cannot compute coordination at distances longer than the pair cutoff,
+since those atoms are not in the neighbor list. :dd
+
+{Compute coord/atom requires a pair style be defined} :dt
+
+Self-explantory. :dd
+
+{Compute damage/atom requires peridynamic potential} :dt
+
+Damage is a Peridynamic-specific metric.  It requires you
+to be running a Peridynamics simulation. :dd
+
+{Compute dihedral/local used when dihedrals are not allowed} :dt
 
 The atom style does not support dihedrals. :dd
 
+{Compute dilatation/atom cannot be used with this pair style} :dt
+
+Self-explanatory. :dd
+
+{Compute dilatation/atom requires Peridynamic pair style} :dt
+
+Self-explanatory. :dd
+
 {Compute does not allow an extra compute or fix to be reset} :dt
 
 This is an internal LAMMPS error.  Please report it to the
@@ -2255,9 +2589,9 @@ developers. :dd
 
 Self-explanatory. :dd
 
-{Compute gyration/molecule requires molecular atom style} :dt
+{Compute gyration/chunk does not use chunk/atom compute} :dt
 
-Self-explanatory. :dd
+The style of the specified compute is not chunk/atom. :dd
 
 {Compute heat/flux compute ID does not compute ke/atom} :dt
 
@@ -2275,17 +2609,23 @@ Self-explanatory. :dd
 
 The atom style does not support impropers. :dd
 
-{Compute inertia/molecule requires molecular atom style} :dt
+{Compute inertia/chunk does not use chunk/atom compute} :dt
 
-Self-explanatory. :dd
+The style of the specified compute is not chunk/atom. :dd
 
 {Compute ke/rigid with non-rigid fix-ID} :dt
 
 Self-explanatory. :dd
 
-{Compute msd/molecule requires molecular atom style} :dt
+{Compute msd/chunk does not use chunk/atom compute} :dt
 
-Self-explanatory. :dd
+The style of the specified compute is not chunk/atom. :dd
+
+{Compute msd/chunk nchunk is not static} :dt
+
+This is required because the MSD cannot be computed consistently if
+the number of chunks is changing.  Compute chunk/atom allows setting
+nchunk to be static. :dd
 
 {Compute nve/asphere requires atom style ellipsoid} :dt
 
@@ -2295,6 +2635,10 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
+{Compute omega/chunk does not use chunk/atom compute} :dt
+
+The style of the specified compute is not chunk/atom. :dd
+
 {Compute pair must use group all} :dt
 
 Pair styles accumlate energy on all atoms. :dd
@@ -2304,11 +2648,23 @@ Pair styles accumlate energy on all atoms. :dd
 Energies computed by potentials (pair, bond, etc) are computed on all
 atoms. :dd
 
+{Compute plasticity/atom cannot be used with this pair style} :dt
+
+Self-explanatory. :dd
+
+{Compute plasticity/atom requires Peridynamic pair style} :dt
+
+Self-explanatory. :dd
+
 {Compute pressure must use group all} :dt
 
 Virial contributions computed by potentials (pair, bond, etc) are
 computed on all atoms. :dd
 
+{Compute pressure requires temperature ID to include kinetic energy} :dt
+
+The keflag cannot be used unless a temperature compute is provided. :dd
+
 {Compute pressure temperature ID does not compute temperature} :dt
 
 The compute ID assigned to a pressure computation must compute
@@ -2328,6 +2684,10 @@ Self-explanatory. :dd
 The command is accessing a vector added by the fix property/atom
 command, that does not exist. :dd
 
+{Compute property/chunk does not use chunk/atom compute} :dt
+
+The style of the specified compute is not chunk/atom. :dd
+
 {Compute property/local cannot use these inputs together} :dt
 
 Only inputs that generate the same number of datums can be used
@@ -2341,10 +2701,6 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
-{Compute property/molecule requires molecular atom style} :dt
-
-Self-explanatory. :dd
-
 {Compute rdf requires a pair style be defined} :dt
 
 Self-explanatory. :dd
@@ -2445,6 +2801,34 @@ Self-explanatory. :dd
 
 The index for the vector is out of bounds. :dd
 
+{Compute sna/atom cutoff is longer than pairwise cutoff} :dt
+
+Self-explanatory. :dd
+
+{Compute sna/atom requires a pair style be defined} :dt
+
+Self-explanatory. :dd
+
+{Compute snad/atom cutoff is longer than pairwise cutoff} :dt
+
+Self-explanatory. :dd
+
+{Compute snad/atom requires a pair style be defined} :dt
+
+Self-explanatory. :dd
+
+{Compute snav/atom cutoff is longer than pairwise cutoff} :dt
+
+Self-explanatory. :dd
+
+{Compute snav/atom requires a pair style be defined} :dt
+
+Self-explanatory. :dd
+
+{Compute stress/atom temperature ID does not compute temperature} :dt
+
+The specified compute must compute temperature. :dd
+
 {Compute temp/asphere requires atom style ellipsoid} :dt
 
 Self-explanatory. :dd
@@ -2453,6 +2837,18 @@ Self-explanatory. :dd
 
 This compute cannot be used with point paritlces. :dd
 
+{Compute temp/chunk does not use chunk/atom compute} :dt
+
+The style of the specified compute is not chunk/atom. :dd
+
+{Compute temp/cs requires ghost atoms store velocity} :dt
+
+Use the comm_modify vel yes command to enable this. :dd
+
+{Compute temp/cs used when bonds are not allowed} :dt
+
+This compute only works on pairs of bonded particles. :dd
+
 {Compute temp/partial cannot use vz for 2d systemx} :dt
 
 Self-explanatory. :dd
@@ -2481,6 +2877,15 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
+{Compute torque/chunk does not use chunk/atom compute} :dt
+
+The style of the specified compute is not chunk/atom. :dd
+
+{Compute used in dump between runs is not current} :dt
+
+The compute was not invoked on the current timestep, therefore it
+cannot be used in a dump between runs. :dd
+
 {Compute used in variable between runs is not current} :dt
 
 Computes cannot be invoked by a variable in between runs.  Thus they
@@ -2496,6 +2901,10 @@ must have been evaluated on the last timestep of the previous run in
 order for their value(s) to be accessed.  See the doc page for the
 variable command for more info. :dd
 
+{Compute vcm/chunk does not use chunk/atom compute} :dt
+
+The style of the specified compute is not chunk/atom. :dd
+
 {Computed temperature for fix temp/berendsen cannot be 0.0} :dt
 
 Self-explanatory. :dd
@@ -2505,6 +2914,14 @@ Self-explanatory. :dd
 Cannot rescale the temperature to a new value if the current
 temperature is 0.0. :dd
 
+{Core/shell partner atom not found} :dt
+
+Could not find one of the atoms in the bond pair. :dd
+
+{Core/shell partners were not all found} :dt
+
+Could not find or more atoms in the bond pairs. :dd
+
 {Could not adjust g_ewald_6} :dt
 
 The Newton-Raphson solver failed to converge to a good value for
@@ -2535,10 +2952,6 @@ The code is unable to compute a grid size consistent with the desired
 accuracy.  This error should not occur for typical problems.  Please
 send an email to the developers. :dd
 
-{Could not count initial bonds in fix bond/create} :dt
-
-Could not find one of the atoms in a bond on this processor. :dd
-
 {Could not create 3d FFT plan} :dt
 
 The FFT setup for the PPPM solver failed, typically due
@@ -2554,6 +2967,11 @@ created where Px * Py * Pz = P = total number of processors. :dd
 
 The FFT setup in pppm failed. :dd
 
+{Could not create Python function arguments} :dt
+
+This is an internal Python error, possibly because the number
+of inputs to the function is too large. :dd
+
 {Could not create numa grid of processors} :dt
 
 The specified constraints did not allow this style of grid to be
@@ -2566,6 +2984,15 @@ multiple of the cores/node or the user specified processor count is >
 The specified constraints did not allow this style of grid to be
 created. :dd
 
+{Could not evaluate Python function input variable} :dt
+
+Self-explanatory. :dd
+
+{Could not find Python function} :dt
+
+The provided Python code was run successfully, but it not
+define a callable function with the required name. :dd
+
 {Could not find atom_modify first group ID} :dt
 
 Self-explanatory. :dd
@@ -2614,6 +3041,10 @@ Self-explanatory. :dd
 
 The compute ID for calculating temperature does not exist. :dd
 
+{Could not find compute stress/atom temperature ID} :dt
+
+Self-explanatory. :dd
+
 {Could not find compute vacf fix ID} :dt
 
 Self-explanatory. :dd
@@ -2626,6 +3057,10 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
+{Could not find custom per-atom property ID} :dt
+
+Self-explanatory. :dd
+
 {Could not find delete_atoms group ID} :dt
 
 Group ID used in the delete_atoms command does not exist. :dd
@@ -2666,6 +3101,14 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
+{Could not find dump modify custom atom floating point property ID} :dt
+
+Self-explanatory. :dd
+
+{Could not find dump modify custom atom integer property ID} :dt
+
+Self-explanatory. :dd
+
 {Could not find dump modify fix ID} :dt
 
 Self-explanatory. :dd
@@ -2678,6 +3121,15 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
+{Could not find fix adapt storage fix ID} :dt
+
+This should not happen unless you explicitly deleted
+a secondary fix that fix adapt created internally. :dd
+
+{Could not find fix gcmc exclusion group ID} :dt
+
+Self-explanatory. :dd
+
 {Could not find fix gcmc rotation group ID} :dt
 
 Self-explanatory. :dd
@@ -2718,6 +3170,10 @@ The compute ID for computing pressure does not exist. :dd
 
 The compute ID for computing temperature does not exist. :dd
 
+{Could not find group clear group ID} :dt
+
+Self-explanatory. :dd
+
 {Could not find group delete group ID} :dt
 
 Self-explanatory. :dd
@@ -2792,6 +3248,25 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
+{Could not initialize embedded Python} :dt
+
+The main module in Python was not accessible. :dd
+
+{Could not open Python file} :dt
+
+The specified file of Python code cannot be opened.  Check that the
+path and name are correct. :dd
+
+{Could not process Python file} :dt
+
+The Python code in the specified file was not run sucessfully by
+Python, probably due to errors in the Python code. :dd
+
+{Could not process Python string} :dt
+
+The Python code in the here string was not run sucessfully by Python,
+probably due to errors in the Python code. :dd
+
 {Coulomb PPPMDisp order has been reduced below minorder} :dt
 
 The default minimum order is 2.  This can be reset by the
@@ -2843,6 +3318,28 @@ The defined molecule does not specify coordinates. :dd
 
 A region ID used in the create_atoms command does not exist. :dd
 
+{Create_bonds command before simulation box is defined} :dt
+
+Self-explanatory. :dd
+
+{Create_bonds command requires no kspace_style be defined} :dt
+
+This is so that atom pairs that are already bonded to not appear
+in the neighbor list. :dd
+
+{Create_bonds command requires special_bonds 1-2 weights be 0.0} :dt
+
+This is so that atom pairs that are already bonded to not appear in
+the neighbor list. :dd
+
+{Create_bonds max distance > neighbor cutoff} :dt
+
+Can only create bonds for atom pairs that will be in neighbor list. :dd
+
+{Create_bonds requires a pair style be defined} :dt
+
+Self-explanatory. :dd
+
 {Create_box region ID does not exist} :dt
 
 Self-explanatory. :dd
@@ -2852,6 +3349,24 @@ Self-explanatory. :dd
 Not all regions represent bounded volumes.  You cannot use
 such a region with the create_box command. :dd
 
+{Custom floating point vector for fix store/state does not exist} :dt
+
+The command is accessing a vector added by the fix property/atom
+command, that does not exist. :dd
+
+{Custom integer vector for fix store/state does not exist} :dt
+
+The command is accessing a vector added by the fix property/atom
+command, that does not exist. :dd
+
+{Custom per-atom property ID is not floating point} :dt
+
+Self-explanatory. :dd
+
+{Custom per-atom property ID is not integer} :dt
+
+Self-explanatory. :dd
+
 {Cut-offs missing in pair_style lj/long/dipole/long} :dt
 
 Self-explanatory. :dd
@@ -2882,9 +3397,9 @@ Self-explanatory. :dd
 The delete_atoms command cannot be used before a read_data,
 read_restart, or create_box command. :dd
 
-{Delete_atoms cutoff > neighbor cutoff} :dt
+{Delete_atoms cutoff > max neighbor cutoff} :dt
 
-Cannot delete atoms further away than a processor knows about. :dd
+Can only delete atoms in atom pairs that will be in neighbor list. :dd
 
 {Delete_atoms requires a pair style be defined} :dt
 
@@ -2900,6 +3415,10 @@ read_restart, or create_box command. :dd
 
 No atoms are yet defined so the delete_bonds command cannot be used. :dd
 
+{Delta_mu not allowed when not using semi-grand in fix atom/swap command} :dt
+
+Self-explanatory. :dd
+
 {Deposition region extends outside simulation box} :dt
 
 Self-explanatory. :dd
@@ -2910,6 +3429,14 @@ Atoms read in from a data file were not assigned correctly to
 processors.  This is likely due to some atom coordinates being
 outside a non-periodic simulation box. :dd
 
+{Did not assign all restart atoms correctly} :dt
+
+Atoms read in from the restart file were not assigned correctly to
+processors.  This is likely due to some atom coordinates being outside
+a non-periodic simulation box.  Normally this should not happen.  You
+may wish to use the "remap" option on the read_restart command to see
+if this helps. :dd
+
 {Did not find all elements in MEAM library file} :dt
 
 The requested elements were not found in the MEAM file. :dd
@@ -2929,6 +3456,14 @@ Keyword used in pair_coeff command was not found in table file. :dd
 
 The press keyword must be specified. :dd
 
+{Did not set temp for fix rigid/nvt/small} :dt
+
+Self-explanatory. :dd
+
+{Did not set temp or press for fix rigid/npt/small} :dt
+
+Self-explanatory. :dd
+
 {Did not set temperature for fix rigid/nvt} :dt
 
 The temp keyword must be specified. :dd
@@ -2956,6 +3491,13 @@ missing on this processor.  Typically this is because the pairwise
 cutoff is set too short or the dihedral has blown apart and an atom is
 too far away. :dd
 
+{Dihedral atoms missing on proc %d at step %ld} :dt
+
+One or more of 4 atoms needed to compute a particular dihedral are
+missing on this processor.  Typically this is because the pairwise
+cutoff is set too short or the dihedral has blown apart and an atom is
+too far away. :dd
+
 {Dihedral charmm is incompatible with Pair style} :dt
 
 Dihedral style charmm must be used with a pair style charmm
@@ -3037,6 +3579,11 @@ read_restart, or create_box command. :dd
 
 Self-explanatory. :dd
 
+{Divide by 0 in influence function} :dt
+
+This should not normally occur.  It is likely a problem with your
+model. :dd
+
 {Divide by 0 in influence function of pair peri/lps} :dt
 
 This should not normally occur.  It is likely a problem with your
@@ -3275,11 +3822,6 @@ Self-explanatory. :dd
 The chosen atom style does not define the per-atom quantity being
 dumped. :dd
 
-{Dumping an atom quantity that isn't allocated} :dt
-
-Only per-atom quantities that are defined for the atom style being
-used are allowed. :dd
-
 {Duplicate fields in read_dump command} :dt
 
 Self-explanatory. :dd
@@ -3314,15 +3856,8 @@ The pair style is not providing the needed epsilon or sigma values. :dd
 
 {Error in vdw spline: inner radius > outer radius} :dt
 
-Self-explanatory. :dd
-
-{Expected floating point parameter in variable definition} :dt
-
-The quantity being read is a non-numeric value. :dd
-
-{Expected integer parameter in variable definition} :dt
-
-The quantity being read is a floating point or non-numeric value. :dd
+A pre-tabulated spline is invalid.  Likely a problem with the
+potential parameters. :dd
 
 {Failed to allocate %ld bytes for array %s} :dt
 
@@ -3351,7 +3886,11 @@ Check the file assigned to the variable. :dd
 
 Self-explanatory. :dd
 
-{Fix ID for compute atom/molecule does not exist} :dt
+{Fix %s does not allow use of dynamic group} :dt
+
+Dynamic groups have not yet been enabled for this fix. :dd
+
+{Fix ID for compute chunk/atom does not exist} :dt
 
 Self-explanatory. :dd
 
@@ -3375,6 +3914,10 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
+{Fix ID for fix ave/chunk does not exist} :dt
+
+Self-explanatory. :dd
+
 {Fix ID for fix ave/correlate does not exist} :dt
 
 Self-explanatory. :dd
@@ -3395,6 +3938,10 @@ Self-explanatory. :dd
 
 Self-explanatory :dd
 
+{Fix ID for fix vector does not exist} :dt
+
+Self-explanatory. :dd
+
 {Fix ID for read_data does not exist} :dt
 
 Self-explanatory. :dd
@@ -3407,11 +3954,6 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
-{Fix SRD no-slip requires atom attribute torque} :dt
-
-This is because the SRD collisions will impart torque to the solute
-particles. :dd
-
 {Fix SRD: bad bin assignment for SRD advection} :dt
 
 Something has gone wrong in your SRD model; try using more
@@ -3436,6 +3978,10 @@ to a larger value, and re-compile the code. :dd
 
 This should not happen unless your system has been setup incorrectly. :dd
 
+{Fix adapt interface to this pair style not supported} :dt
+
+New coding for the pair style would need to be done. :dd
+
 {Fix adapt kspace style does not exist} :dt
 
 Self-explanatory. :dd
@@ -3496,15 +4042,50 @@ A fix used by fix ave/atom must generate per-atom values. :dd
 
 A fix used by fix ave/atom must generate per-atom values. :dd
 
-{Fix ave/atom missed timestep} :dt
-
-You cannot reset the timestep to a value beyond where the fix
-expects to next perform averaging. :dd
-
 {Fix ave/atom variable is not atom-style variable} :dt
 
 A variable used by fix ave/atom must generate per-atom values. :dd
 
+{Fix ave/chunk compute does not calculate a per-atom array} :dt
+
+Self-explanatory. :dd
+
+{Fix ave/chunk compute does not calculate a per-atom vector} :dt
+
+Self-explanatory. :dd
+
+{Fix ave/chunk compute does not calculate per-atom values} :dt
+
+Self-explanatory. :dd
+
+{Fix ave/chunk compute vector is accessed out-of-range} :dt
+
+Self-explanatory. :dd
+
+{Fix ave/chunk does not use chunk/atom compute} :dt
+
+The specified conpute is not for a compute chunk/atom command. :dd
+
+{Fix ave/chunk fix does not calculate a per-atom array} :dt
+
+Self-explanatory. :dd
+
+{Fix ave/chunk fix does not calculate a per-atom vector} :dt
+
+Self-explanatory. :dd
+
+{Fix ave/chunk fix does not calculate per-atom values} :dt
+
+Self-explanatory. :dd
+
+{Fix ave/chunk fix vector is accessed out-of-range} :dt
+
+Self-explanatory. :dd
+
+{Fix ave/chunk variable is not atom-style variable} :dt
+
+Self-explanatory. :dd
+
 {Fix ave/correlate compute does not calculate a scalar} :dt
 
 Self-explanatory. :dd
@@ -3529,11 +4110,6 @@ Self-explanatory. :dd
 
 The index for the vector is out of bounds. :dd
 
-{Fix ave/correlate missed timestep} :dt
-
-You cannot reset the timestep to a value beyond where the fix
-expects to next perform averaging. :dd
-
 {Fix ave/correlate variable is not equal-style variable} :dt
 
 Self-explanatory. :dd
@@ -3651,11 +4227,6 @@ Self-explanatory. :dd
 All inputs in a single fix ave/histo command must be of the
 same style. :dd
 
-{Fix ave/histo missed timestep} :dt
-
-You cannot reset the timestep to a value beyond where the fix
-expects to next perform averaging. :dd
-
 {Fix ave/spatial compute does not calculate a per-atom array} :dt
 
 Self-explanatory. :dd
@@ -3692,11 +4263,6 @@ The index for the vector is out of bounds. :dd
 
 Self-explanatory. :dd
 
-{Fix ave/spatial missed timestep} :dt
-
-You cannot reset the timestep to a value beyond where the fix
-expects to next perform averaging. :dd
-
 {Fix ave/spatial settings invalid with changing box size} :dt
 
 If the box size changes, only the units reduced option can be
@@ -3740,6 +4306,10 @@ Self-explanatory. :dd
 
 The index for the vector is out of bounds. :dd
 
+{Fix ave/time fix array cannot be variable length} :dt
+
+Self-explanatory. :dd
+
 {Fix ave/time fix array is accessed out-of-range} :dt
 
 An index for the array is out of bounds. :dd
@@ -3756,44 +4326,61 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
-{Fix ave/time fix vector is accessed out-of-range} :dt
+{Fix ave/time fix vector cannot be variable length} :dt
 
-The index for the vector is out of bounds. :dd
+Self-explanatory. :dd
 
-{Fix ave/time missed timestep} :dt
+{Fix ave/time fix vector is accessed out-of-range} :dt
 
-You cannot reset the timestep to a value beyond where the fix
-expects to next perform averaging. :dd
+The index for the vector is out of bounds. :dd
 
 {Fix ave/time variable is not equal-style variable} :dt
 
 Self-explanatory. :dd
 
-{Fix balance string is invalid} :dt
+{Fix balance rcb cannot be used with comm_style brick} :dt
+
+Comm_style tiled must be used instead. :dd
+
+{Fix balance shift string is invalid} :dt
 
 The string can only contain the characters "x", "y", or "z". :dd
 
-{Fix balance string is invalid for 2d simulation} :dt
+{Fix bond/break needs ghost atoms from further away} :dt
 
-The string cannot contain the letter "z". :dd
+This is because the fix needs to walk bonds to a certain distance to
+acquire needed info, The comm_modify cutoff command can be used to
+extend the communication range. :dd
 
-{Fix bond/break requires special_bonds = 0,1,1} :dt
+{Fix bond/create angle type is invalid} :dt
 
-This is a restriction of the current fix bond/break implementation. :dd
+Self-explanatory. :dd
 
 {Fix bond/create cutoff is longer than pairwise cutoff} :dt
 
 This is not allowed because bond creation is done using the
 pairwise neighbor list. :dd
 
-{Fix bond/create requires special_bonds coul = 0,1,1} :dt
+{Fix bond/create dihedral type is invalid} :dt
 
 Self-explanatory. :dd
 
-{Fix bond/create requires special_bonds lj = 0,1,1} :dt
+{Fix bond/create improper type is invalid} :dt
 
 Self-explanatory. :dd
 
+{Fix bond/create induced too many angles/dihedrals/impropers per atom} :dt
+
+See the read_data command for info on setting the "extra angle per
+atom", etc header values to allow for additional angles, etc to be
+formed. :dd
+
+{Fix bond/create needs ghost atoms from further away} :dt
+
+This is because the fix needs to walk bonds to a certain distance to
+acquire needed info, The comm_modify cutoff command can be used to
+extend the communication range. :dd
+
 {Fix bond/swap cannot use dihedral or improper styles} :dt
 
 These styles cannot be defined when using this fix. :dd
@@ -3892,6 +4479,11 @@ This must be done by an external program in order to use this fix. :dd
 Fixes generate their values on specific timesteps.  Fix ave/atom is
 requesting a value on a non-allowed timestep. :dd
 
+{Fix for fix ave/chunk not computed at compatible time} :dt
+
+Fixes generate their values on specific timesteps.  Fix ave/chunk is
+requesting a value on a non-allowed timestep. :dd
+
 {Fix for fix ave/correlate not computed at compatible time} :dt
 
 Fixes generate their values on specific timesteps.  Fix ave/correlate
@@ -3917,40 +4509,51 @@ is requesting a value on a non-allowed timestep. :dd
 Fixes generate their values on specific timesteps.  Fix store/state
 is requesting a value on a non-allowed timestep. :dd
 
+{Fix for fix vector not computed at compatible time} :dt
+
+Fixes generate their values on specific timesteps.  Fix vector is
+requesting a value on a non-allowed timestep. :dd
+
 {Fix freeze requires atom attribute torque} :dt
 
 The atom style defined does not have this attribute. :dd
 
-{Fix gcmc cannot exchange individual atoms belonging to a molecule} :dt
+{Fix gcmc and fix shake not using same molecule template ID} :dt
 
-This is an error since you should not delete only one atom of a molecule.
-The user has specified atomic (non-molecular) gas exchanges, but an atom
-belonging to a molecule could be deleted. :dd
+Self-explanatory. :dd
 
-{Fix gcmc could not find any atoms in the user-supplied template molecule} :dt
+{Fix gcmc cannot exchange individual atoms belonging to a molecule} :dt
 
-When using the molecule option with fix gcmc, the user must supply a 
-template molecule in the usual LAMMPS data file with its molecule id
-specified in the fix gcmc command as the "type" of the exchanged gas. :dd
+This is an error since you should not delete only one atom of a
+molecule.  The user has specified atomic (non-molecular) gas
+exchanges, but an atom belonging to a molecule could be deleted. :dd
 
 {Fix gcmc does not (yet) work with atom_style template} :dt
 
 Self-explanatory. :dd
 
-{Fix gcmc incompatible with given pair_style} :dt
+{Fix gcmc molecule command requires that atoms have molecule attributes} :dt
 
-Some pair_styles do not provide single-atom energies, which are needed
-by fix gcmc. :dd
+Should not choose the gcmc molecule feature if no molecules are being
+simulated. The general molecule flag is off, but gcmc's molecule flag
+is on. :dd
 
-{Fix gcmc incorrect number of atoms per molecule} :dt
+{Fix gcmc molecule must have atom types} :dt
 
-The number of atoms in each gas molecule was not computed correctly. :dd
+The defined molecule does not specify atom types. :dd
 
-{Fix gcmc molecule command requires that atoms have molecule attributes} :dt
+{Fix gcmc molecule must have coordinates} :dt
 
-Should not choose the GCMC molecule feature if no molecules are being
-simulated. The general molecule flag is off, but GCMC's molecule flag
-is on. :dd
+The defined molecule does not specify coordinates. :dd
+
+{Fix gcmc molecule template ID must be same as atom_style template ID} :dt
+
+When using atom_style template, you cannot insert molecules that are
+not in that template. :dd
+
+{Fix gcmc ran out of available atom IDs} :dt
+
+See the setting for tagint in the src/lmptype.h file. :dd
 
 {Fix gcmc ran out of available molecule IDs} :dt
 
@@ -3969,6 +4572,10 @@ such a region with the fix gcmc command. :dd
 
 Self-explanatory. :dd
 
+{Fix gcmc shake fix does not exist} :dt
+
+Self-explanatory. :dd
+
 {Fix gld c coefficients must be >= 0} :dt
 
 Self-explanatory. :dd
@@ -4016,6 +4623,10 @@ heat to be invalid. :dd
 Fixes generate their values on specific timesteps.  The variable is
 requesting the values on a non-allowed timestep. :dd
 
+{Fix langevin angmom is not yet implemented with kokkos} :dt
+
+This option is not yet available. :dd
+
 {Fix langevin angmom requires atom style ellipsoid} :dt
 
 Self-explanatory. :dd
@@ -4024,6 +4635,10 @@ Self-explanatory. :dd
 
 This fix option cannot be used with point paritlces. :dd
 
+{Fix langevin omega is not yet implemented with kokkos} :dt
+
+This option is not yet available. :dd
+
 {Fix langevin omega requires atom style sphere} :dt
 
 Self-explanatory. :dd
@@ -4189,6 +4804,10 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
+{Fix pour insertion count per timestep is 0} :dt
+
+Self-explanatory. :dd
+
 {Fix pour molecule must have atom types} :dt
 
 The defined molecule does not specify atom types. :dd
@@ -4255,6 +4874,10 @@ Self-explanatory. :dd
 
 The name for an integer or floating-point vector must be unique. :dd
 
+{Fix qeq has negative upper Taper radius cutoff} :dt
+
+Self-explanatory. :dd
+
 {Fix qeq/comb group has no atoms} :dt
 
 Self-explanatory. :dd
@@ -4263,6 +4886,60 @@ Self-explanatory. :dd
 
 An atom style with charge must be used to perform charge equilibration. :dd
 
+{Fix qeq/dynamic group has no atoms} :dt
+
+Self-explanatory. :dd
+
+{Fix qeq/dynamic requires atom attribute q} :dt
+
+Self-explanatory. :dd
+
+{Fix qeq/point group has no atoms} :dt
+
+Self-explanatory. :dd
+
+{Fix qeq/point has insufficient QEq matrix size} :dt
+
+Occurs when number of neighbor atoms for an atom increased too much
+during a run.  Increase SAFE_ZONE and MIN_CAP in fix_qeq.h and
+recompile. :dd
+
+{Fix qeq/point requires atom attribute q} :dt
+
+Self-explanatory. :dd
+
+{Fix qeq/shielded group has no atoms} :dt
+
+Self-explanatory. :dd
+
+{Fix qeq/shielded has insufficient QEq matrix size} :dt
+
+Occurs when number of neighbor atoms for an atom increased too much
+during a run.  Increase SAFE_ZONE and MIN_CAP in fix_qeq.h and
+recompile. :dd
+
+{Fix qeq/shielded requires atom attribute q} :dt
+
+Self-explanatory. :dd
+
+{Fix qeq/slater could not extract params from pair coul/streitz} :dt
+
+This should not happen unless pair coul/streitz has been altered. :dd
+
+{Fix qeq/slater group has no atoms} :dt
+
+Self-explanatory. :dd
+
+{Fix qeq/slater has insufficient QEq matrix size} :dt
+
+Occurs when number of neighbor atoms for an atom increased too much
+during a run.  Increase SAFE_ZONE and MIN_CAP in fix_qeq.h and
+recompile. :dd
+
+{Fix qeq/slater requires atom attribute q} :dt
+
+Self-explanatory. :dd
+
 {Fix reax/bonds numbonds > nsbmax_most} :dt
 
 The limit of the number of bonds expected by the ReaxFF force field
@@ -4298,16 +4975,36 @@ Self-explanatory. :dd
 
 {Fix rigid npt/nph does not yet allow triclinic box} :dt
 
-Self-explanatory. :dd
+This is a current restriction in LAMMPS. :dd
 
 {Fix rigid npt/nph period must be > 0.0} :dt
 
 Self-explanatory. :dd
 
+{Fix rigid npt/small t_chain should not be less than 1} :dt
+
+Self-explanatory. :dd
+
+{Fix rigid npt/small t_order must be 3 or 5} :dt
+
+Self-explanatory. :dd
+
 {Fix rigid nvt/npt/nph damping parameters must be > 0.0} :dt
 
 Self-explanatory. :dd
 
+{Fix rigid nvt/small t_chain should not be less than 1} :dt
+
+Self-explanatory. :dd
+
+{Fix rigid nvt/small t_iter should not be less than 1} :dt
+
+Self-explanatory. :dd
+
+{Fix rigid nvt/small t_order must be 3 or 5} :dt
+
+Self-explanatory. :dd
+
 {Fix rigid xy torque cannot be on for 2d simulation} :dt
 
 Self-explanatory. :dd
@@ -4324,6 +5021,10 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
+{Fix rigid/npt/small period must be > 0.0} :dt
+
+Self-explanatory. :dd
+
 {Fix rigid/nvt period must be > 0.0} :dt
 
 Self-explanatory. :dd
@@ -4332,6 +5033,10 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
+{Fix rigid/nvt/small period must be > 0.0} :dt
+
+Self-explanatory. :dd
+
 {Fix rigid/small atom has non-zero image flag in a non-periodic dimension} :dt
 
 Image flags for non-periodic dimensions should not be set. :dd
@@ -4348,6 +5053,18 @@ The defined molecule does not specify atom types. :dd
 
 The defined molecule does not specify coordinates. :dd
 
+{Fix rigid/small npt/nph period must be > 0.0} :dt
+
+Self-explanatory. :dd
+
+{Fix rigid/small nvt/npt/nph damping parameters must be > 0.0} :dt
+
+Self-explanatory. :dd
+
+{Fix rigid/small nvt/npt/nph dilate group ID does not exist} :dt
+
+Self-explanatory. :dd
+
 {Fix rigid/small requires an atom map, see atom_modify} :dt
 
 Self-explanatory. :dd
@@ -4374,10 +5091,19 @@ The defined molecule does not specify SHAKE information. :dd
 
 Self-explanatory. :dd
 
+{Fix srd can only currently be used with comm_style brick} :dt
+
+This is a current restriction in LAMMPS. :dd
+
 {Fix srd lamda must be >= 0.6 of SRD grid size} :dt
 
 This is a requirement for accuracy reasons. :dd
 
+{Fix srd no-slip requires atom attribute torque} :dt
+
+This is because the SRD collisions will impart torque to the solute
+particles. :dd
+
 {Fix srd requires SRD particles all have same mass} :dt
 
 Self-explanatory. :dd
@@ -4440,10 +5166,30 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
+{Fix temp/csvr is not compatible with fix shake} :dt
+
+These two commands cannot currently be used toghether. :dd
+
+{Fix temp/csvr variable returned negative temperature} :dt
+
+Self-explanatory. :dd
+
 {Fix temp/rescale variable returned negative temperature} :dt
 
 Self-explanatory. :dd
 
+{Fix tfmc displacement length must be > 0} :dt
+
+Self-explanatory. :dd
+
+{Fix tfmc is not compatible with fix shake} :dt
+
+These two commands cannot currently be used together. :dd
+
+{Fix tfmc temperature must be > 0} :dt
+
+Self-explanatory. :dd
+
 {Fix thermal/conductivity swap value must be positive} :dt
 
 Self-explanatory. :dd
@@ -4486,10 +5232,10 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
-{Fix used in compute atom/molecule not computed at compatible time} :dt
+{Fix used in compute chunk/atom not computed at compatible time} :dt
 
-The fix must produce per-atom quantities on timesteps that the compute
-needs them. :dd
+The chunk/atom compute cannot query the output of the fix on a timestep
+it is needed. :dd
 
 {Fix used in compute reduce not computed at compatible time} :dt
 
@@ -4501,6 +5247,39 @@ requesting a value on a non-allowed timestep. :dd
 Fixes generate their values on specific timesteps.  Compute slice is
 requesting a value on a non-allowed timestep. :dd
 
+{Fix vector cannot set output array intensive/extensive from these inputs} :dt
+
+The inputs to the command have conflicting intensive/extensive attributes.
+You need to use more than one fix vector command. :dd
+
+{Fix vector compute does not calculate a scalar} :dt
+
+Self-explanatory. :dd
+
+{Fix vector compute does not calculate a vector} :dt
+
+Self-explanatory. :dd
+
+{Fix vector compute vector is accessed out-of-range} :dt
+
+Self-explanatory. :dd
+
+{Fix vector fix does not calculate a scalar} :dt
+
+Self-explanatory. :dd
+
+{Fix vector fix does not calculate a vector} :dt
+
+Self-explanatory. :dd
+
+{Fix vector fix vector is accessed out-of-range} :dt
+
+Self-explanatory. :dd
+
+{Fix vector variable is not equal-style variable} :dt
+
+Self-explanatory. :dd
+
 {Fix viscosity swap value must be positive} :dt
 
 Self-explanatory. :dd
@@ -4580,6 +5359,10 @@ the host.  See the package command. :dd
 
 See the package gpu command. :dd
 
+{Ghost velocity forward comm not yet implemented with Kokkos} :dt
+
+This is a current restriction. :dd
+
 {Gmask function in equal-style variable formula} :dt
 
 Gmask is per-atom operation. :dd
@@ -4600,18 +5383,34 @@ Self-explanatory. :dd
 
 Grmask is per-atom operation. :dd
 
-{Group ID does not exist} :dt
+{Group ID does not exist} :dt
+
+A group ID used in the group command does not exist. :dd
+
+{Group ID in variable formula does not exist} :dt
+
+Self-explanatory. :dd
+
+{Group all cannot be made dynamic} :dt
+
+This operation is not allowed. :dd
+
+{Group command before simulation box is defined} :dt
+
+The group command cannot be used before a read_data, read_restart, or
+create_box command. :dd
+
+{Group dynamic cannot reference itself} :dt
 
-A group ID used in the group command does not exist. :dd
+Self-explanatory. :dd
 
-{Group ID in variable formula does not exist} :dt
+{Group dynamic parent group cannot be dynamic} :dt
 
 Self-explanatory. :dd
 
-{Group command before simulation box is defined} :dt
+{Group dynamic parent group does not exist} :dt
 
-The group command cannot be used before a read_data, read_restart, or
-create_box command. :dd
+Self-explanatory. :dd
 
 {Group region ID does not exist} :dt
 
@@ -4648,11 +5447,32 @@ invalid. :dd
 One or more of the coefficients defined in the potential file is
 invalid. :dd
 
+{Illegal compute voronoi/atom command (occupation and (surface or edges))} :dt
+
+Self-explanatory. :dd
+
+{Illegal coul/streitz parameter} :dt
+
+One or more of the coefficients defined in the potential file is
+invalid. :dd
+
+{Illegal dump_modify sfactor value (must be > 0.0)} :dt
+
+Self-explanatory. :dd
+
+{Illegal dump_modify tfactor value (must be > 0.0)} :dt
+
+Self-explanatory. :dd
+
 {Illegal fix gcmc gas mass <= 0} :dt
 
 The computed mass of the designated gas molecule or atom type was less 
 than or equal to zero. :dd
 
+{Illegal fix tfmc random seed} :dt
+
+Seeds can only be nonzero positive integers. :dd
+
 {Illegal fix wall/piston velocity} :dt
 
 The piston velocity must be positive. :dd
@@ -4710,6 +5530,13 @@ missing on this processor.  Typically this is because the pairwise
 cutoff is set too short or the improper has blown apart and an atom is
 too far away. :dd
 
+{Improper atoms missing on proc %d at step %ld} :dt
+
+One or more of 4 atoms needed to compute a particular improper are
+missing on this processor.  Typically this is because the pairwise
+cutoff is set too short or the improper has blown apart and an atom is
+too far away. :dd
+
 {Improper coeff for hybrid has invalid style} :dt
 
 Improper style hybrid uses another improper style as one of its
@@ -4761,6 +5588,10 @@ definitions. :dd
 
 The data file header lists improper but no improper types. :dd
 
+{Incomplete use of variables in create_atoms command} :dt
+
+The var and set options must be used together. :dd
+
 {Inconsistent iparam/jparam values in fix bond/create command} :dt
 
 If itype and jtype are the same, then their maxbond and newtype
@@ -4776,6 +5607,11 @@ center point which is the atom coordinate. :dd
 The centroid of the triangle as defined by the corner points is not
 the atom coordinate. :dd
 
+{Inconsistent use of finite-size particles by molecule template molecules} :dt
+
+Not all of the molecules define a radius for their constituent
+particles. :dd
+
 {Incorrect # of floating-point values in Bodies section of data file} :dt
 
 See doc page for body style. :dd
@@ -4789,6 +5625,10 @@ See doc page for body style. :dd
 A section of the data file being read by fix property/atom does
 not have the correct number of values per line. :dd
 
+{Incorrect SNAP parameter file} :dt
+
+The file cannot be parsed correctly, check its internal syntax. :dd
+
 {Incorrect args for angle coefficients} :dt
 
 Self-explanatory.  Check the input script or data file. :dd
@@ -4867,6 +5707,14 @@ Incorrect number of words per line in the potential file. :dd
 
 Incorrect number of words per line in the potential file. :dd
 
+{Incorrect format in SNAP coefficient file} :dt
+
+Incorrect number of words per line in the coefficient file. :dd
+
+{Incorrect format in SNAP parameter file} :dt
+
+Incorrect number of words per line in the parameter file. :dd
+
 {Incorrect format in Stillinger-Weber potential file} :dt
 
 Incorrect number of words per line in the potential file. :dd
@@ -4879,6 +5727,10 @@ Format of file read by fix tmd command is incorrect. :dd
 
 Incorrect number of words per line in the potential file. :dd
 
+{Incorrect format in coul/streitz potential file} :dt
+
+Incorrect number of words per line in the potential file. :dd
+
 {Incorrect format in nb3b/harmonic potential file} :dt
 
 Incorrect number of words per line in the potential file. :dd
@@ -4973,6 +5825,10 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
+{Invalid Kokkos command-line args} :dt
+
+Self-explanatory.  See Section 2.7 of the manual for details. :dd
+
 {Invalid LAMMPS restart file} :dt
 
 The file does not appear to be a LAMMPS restart file since
@@ -4983,10 +5839,6 @@ it doesn't contain the correct magic string at the beginning. :dd
 There is a mis-match between LAMMPS atom types and the elements
 listed in the ReaxFF force field file. :dd
 
-{Invalid angle style} :dt
-
-The choice of angle style is unknown. :dd
-
 {Invalid angle table length} :dt
 
 Length must be 2 or greater. :dd
@@ -5008,6 +5860,11 @@ Self-explanatory. :dd
 
 "NULL" is only supported in pair_coeff calls when using pair hybrid :dd
 
+{Invalid argument to factorial %d} :dt
+
+N must be >= 0 and <= 167, otherwise the factorial result is too
+large. :dd
+
 {Invalid atom ID in %s section of data file} :dt
 
 An atom in a section of the data file being read by fix property/atom
@@ -5088,10 +5945,6 @@ Mass specified in fix shake command must be > 0.0. :dd
 
 Masses must be > 0.0. :dd
 
-{Invalid atom style} :dt
-
-The choice of atom style is unknown. :dd
-
 {Invalid atom type in Atoms section of data file} :dt
 
 Atom types must range from 1 to specified # of types. :dd
@@ -5108,6 +5961,10 @@ specified in the create_atoms command, as an offset.  The final value
 for each atom must be between 1 to N, where N is the number of atom
 types. :dd
 
+{Invalid atom type in fix atom/swap command} :dt
+
+The atom type specified in the atom/swap command does not exist. :dd
+
 {Invalid atom type in fix bond/create command} :dt
 
 Self-explanatory. :dd
@@ -5125,7 +5982,11 @@ types. :dd
 
 {Invalid atom type in fix gcmc command} :dt
 
-The atom type specified in the GCMC command does not exist. :dd
+The atom type specified in the gcmc command does not exist. :dd
+
+{Invalid atom type in fix gcmc mol command} :dt
+
+Self-explanatory. :dd
 
 {Invalid atom type in fix pour command} :dt
 
@@ -5190,17 +6051,17 @@ The basis index must be between 1 to N where N is the number of basis
 atoms in the lattice.  The type index must be between 1 to N where N
 is the number of atom types. :dd
 
-{Invalid body nparticle command} :dt
+{Invalid bin bounds in compute chunk/atom} :dt
 
-Arguments in atom-style command are not correct. :dd
+The lo/hi values are inconsistent. :dd
 
-{Invalid body style} :dt
+{Invalid bin bounds in fix ave/spatial} :dt
 
-The choice of body style is unknown. :dd
+The lo/hi values are inconsistent. :dd
 
-{Invalid bond style} :dt
+{Invalid body nparticle command} :dt
 
-The choice of bond style is unknown. :dd
+Arguments in atom-style command are not correct. :dd
 
 {Invalid bond table length} :dt
 
@@ -5215,6 +6076,10 @@ types. :dd
 
 Self-explanatory. :dd
 
+{Invalid bond type in create_bonds command} :dt
+
+Self-explanatory. :dd
+
 {Invalid bond type in fix bond/break command} :dt
 
 Self-explanatory. :dd
@@ -5250,16 +6115,16 @@ the command you are using to launch LAMMPS. :dd
 
 The compute is not recognized. :dd
 
-{Invalid compute style} :dt
+{Invalid create_atoms rotation vector for 2d model} :dt
 
-Self-explanatory. :dd
+The rotation vector can only have a z component. :dd
 
 {Invalid custom OpenCL parameter string.} :dt
 
 There are not enough or too many parameters in the custom string for package
 GPU. :dd
 
-{Invalid cutoff in communicate command} :dt
+{Invalid cutoff in comm_modify command} :dt
 
 Specified cutoff must be >= 0.0. :dd
 
@@ -5367,10 +6232,6 @@ Density must be > 0.0. :dd
 
 Self-explanatory. :dd
 
-{Invalid dihedral style} :dt
-
-The choice of dihedral style is unknown. :dd
-
 {Invalid dihedral type in Dihedrals section of data file} :dt
 
 Dihedral type must be positive integer and within range of specified
@@ -5424,14 +6285,6 @@ Zoom value must be > 0.0. :dd
 The file produced by dump movie cannot be binary or compressed
 and must be a single file for a single processor. :dd
 
-{Invalid dump reader style} :dt
-
-Self-explanatory. :dd
-
-{Invalid dump style} :dt
-
-The choice of dump style is unknown. :dd
-
 {Invalid dump xtc filename} :dt
 
 Filenames used with the dump xtc style cannot be binary or compressed
@@ -5492,6 +6345,10 @@ The z component of pressure cannot be controlled for a 2d model. :dd
 
 Settings for coupled dimensions must be the same. :dd
 
+{Invalid fix qeq parameter file} :dt
+
+Element index > number of atom types. :dd
+
 {Invalid fix rigid npt/nph command for a 2d simulation} :dt
 
 Cannot control z dimension in a 2d model. :dd
@@ -5501,13 +6358,14 @@ Cannot control z dimension in a 2d model. :dd
 If multiple dimensions are coupled, those dimensions must be
 specified. :dd
 
-{Invalid fix rigid npt/nph pressure settings} :dt
+{Invalid fix rigid/small npt/nph command for a 2d simulation} :dt
 
-Settings for coupled dimensions must be the same. :dd
+Cannot control z dimension in a 2d model. :dd
 
-{Invalid fix style} :dt
+{Invalid fix rigid/small npt/nph command pressure settings} :dt
 
-The choice of fix style is unknown. :dd
+If multiple dimensions are coupled, those dimensions must be
+specified. :dd
 
 {Invalid flag in force field section of restart file} :dt
 
@@ -5542,7 +6400,7 @@ A group ID used in the neigh_modify command does not exist. :dd
 
 Group function is not recognized. :dd
 
-{Invalid group in communicate command} :dt
+{Invalid group in comm_modify command} :dt
 
 Self-explanatory. :dd
 
@@ -5554,10 +6412,6 @@ Up vector cannot be (0,0,0). :dd
 
 Syntax of immediate value is incorrect. :dd
 
-{Invalid improper style} :dt
-
-The choice of improper style is unknown. :dd
-
 {Invalid improper type in Impropers section of data file} :dt
 
 Improper type must be positive integer and within range of specified
@@ -5607,11 +6461,11 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
-{Invalid keyword in compute property/local command} :dt
+{Invalid keyword in compute property/chunk command} :dt
 
 Self-explanatory. :dd
 
-{Invalid keyword in compute property/molecule command} :dt
+{Invalid keyword in compute property/local command} :dt
 
 Self-explanatory. :dd
 
@@ -5623,14 +6477,6 @@ Self-explanatory. :dd
 
 Keyword used in list of table parameters is not recognized. :dd
 
-{Invalid keyword in thermo_style custom command} :dt
-
-One or more specified keywords are not recognized. :dd
-
-{Invalid kspace style} :dt
-
-The choice of kspace style is unknown. :dd
-
 {Invalid length in set command} :dt
 
 Self-explanatory. :dd
@@ -5667,10 +6513,6 @@ obey certain rules.  E.g. bonds cannot be compute less frequently than
 angles, pairwise forces cannot be computed less frequently than
 kspace, etc. :dd
 
-{Invalid pair style} :dt
-
-The choice of pair style is unknown. :dd
-
 {Invalid pair table cutoff} :dt
 
 Cutoffs in pair_coeff command are not valid with read-in pair table. :dd
@@ -5679,11 +6521,25 @@ Cutoffs in pair_coeff command are not valid with read-in pair table. :dd
 
 Length of read-in pair table is invalid :dd
 
+{Invalid param file for fix qeq/shielded} :dt
+
+Invalid value of gamma. :dd
+
+{Invalid param file for fix qeq/slater} :dt
+
+Zeta value is 0.0. :dd
+
 {Invalid partitions in processors part command} :dt
 
 Valid partitions are numbered 1 to N and the sender and receiver
 cannot be the same partition. :dd
 
+{Invalid python command} :dt
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line. :dd
+
 {Invalid radius in Atoms section of data file} :dt
 
 Radius must be >= 0.0. :dd
@@ -5696,10 +6552,6 @@ Random number seed must be > 0. :dd
 
 Random number seed must be > 0. :dd
 
-{Invalid region style} :dt
-
-The choice of region style is unknown. :dd
-
 {Invalid replace values in compute reduce} :dt
 
 Self-explanatory. :dd
@@ -5812,6 +6664,36 @@ The keyword is not recognized. :dd
 For 3-body potentials on the GPU, the threads_per_atom setting cannot be
 greater than 4 for NVIDIA GPUs. :dd
 
+{Invalid timestep reset for fix ave/atom} :dt
+
+Resetting the timestep has invalidated the sequence of timesteps this
+fix needs to process. :dd
+
+{Invalid timestep reset for fix ave/chunk} :dt
+
+Resetting the timestep has invalidated the sequence of timesteps this
+fix needs to process. :dd
+
+{Invalid timestep reset for fix ave/correlate} :dt
+
+Resetting the timestep has invalidated the sequence of timesteps this
+fix needs to process. :dd
+
+{Invalid timestep reset for fix ave/histo} :dt
+
+Resetting the timestep has invalidated the sequence of timesteps this
+fix needs to process. :dd
+
+{Invalid timestep reset for fix ave/spatial} :dt
+
+Resetting the timestep has invalidated the sequence of timesteps this
+fix needs to process. :dd
+
+{Invalid timestep reset for fix ave/time} :dt
+
+Resetting the timestep has invalidated the sequence of timesteps this
+fix needs to process. :dd
+
 {Invalid tmax in tad command} :dt
 
 The value must be greater than 0.0. :dd
@@ -5900,6 +6782,14 @@ This should not happen.  It likely indicates a bug
 in the KIM implementation of the interatomic potential
 where it is requesting neighbors incorrectly. :dd
 
+{KOKKOS package does not yet support comm_style tiled} :dt
+
+Self-explanatory. :dd
+
+{KOKKOS package requires a kokkos enabled atom_style} :dt
+
+Self-explanatory. :dd
+
 {KSpace accuracy must be > 0} :dt
 
 The kspace accuracy designated in the input must be greater than zero. :dd
@@ -5928,8 +6818,8 @@ Cannot use kspace_modify command until a kspace style is set. :dd
 
 {KSpace style is incompatible with Pair style} :dt
 
-Setting a kspace style requires that a pair style with a long-range
-Coulombic or dispersion component be used. :dd
+Setting a kspace style requires that a pair style with matching
+long-range Coulombic or dispersion components be used. :dd
 
 {Keyword %s in MEAM parameter file not recognized} :dt
 
@@ -5951,15 +6841,15 @@ Self-explanatory. :dd
 
 The atom style defined does not have these attributes. :dd
 
-{Kspace style with selected options requires atom attribute q} :dt
-
-The atom style defined does not have these attributes.
-Change the atom style or switch of the coulomb solver. :dd
-
 {Kspace_modify eigtol must be smaller than one} :dt
 
 Self-explanatory. :dd
 
+{LAMMPS is not built with Python embedded} :dt
+
+This is done by including the PYTHON package before LAMMPS is built.
+This is required to use python-style variables. :dd
+
 {LAMMPS unit_style lj not supported by KIM models} :dt
 
 Self-explanatory. Check the input script or data file. :dd
@@ -6029,6 +6919,10 @@ The size of the MPI datatype does not match the size of a bigint. :dd
 
 The size of the MPI datatype does not match the size of a tagint. :dd
 
+{MSM can only currently be used with comm_style brick} :dt
+
+This is a current restriction in LAMMPS. :dd
+
 {MSM grid is too large} :dt
 
 The global MSM grid is larger than OFFSET in one or more dimensions.
@@ -6088,29 +6982,10 @@ formula. :dd
 
 Self-explanatory. :dd
 
-{Molecule count changed in compute atom/molecule} :dt
-
-Number of molecules must remain constant over time. :dd
-
-{Molecule count changed in compute com/molecule} :dt
-
-Number of molecules must remain constant over time. :dd
-
-{Molecule count changed in compute gyration/molecule} :dt
-
-Number of molecules must remain constant over time. :dd
-
-{Molecule count changed in compute inertia/molecule} :dt
-
-Number of molecules must remain constant over time. :dd
-
-{Molecule count changed in compute msd/molecule} :dt
+{Molecule IDs too large for compute chunk/atom} :dt
 
-Number of molecules must remain constant over time. :dd
-
-{Molecule count changed in compute property/molecule} :dt
-
-Number of molecules must remain constant over time. :dd
+The IDs must not be larger than can be stored in a 32-bit integer
+since chunk IDs are 32-bit integers. :dd
 
 {Molecule file has angles but no nangles setting} :dt
 
@@ -6120,6 +6995,10 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
+{Molecule file has bonds but no special flags} :dt
+
+Self-explanatory. :dd
+
 {Molecule file has dihedrals but no ndihedrals setting} :dt
 
 Self-explanatory. :dd
@@ -6172,6 +7051,10 @@ Self-explantory. :dd
 
 Self-explanatory. :dd
 
+{Molecule template ID for fix gcmc does not exist} :dt
+
+Self-explanatory. :dd
+
 {Molecule template ID for fix pour does not exist} :dt
 
 Self-explanatory. :dd
@@ -6332,6 +7215,11 @@ section. :dd
 Cannot use just the inner or outer option with respa without using the
 other. :dd
 
+{Must set number of threads via package omp command} :dt
+
+Because you are using the USER-OMP package, set the number of threads
+via its settings, not by the pair_style snap nthreads setting. :dd
+
 {Must shrink-wrap piston boundary} :dt
 
 The boundary style of the face where the piston is applied must be of
@@ -6345,6 +7233,31 @@ The region keyword must be specified with this fix. :dd
 
 Self-explanatory. :dd
 
+{Must specify at least 2 types in fix atom/swap command} :dt
+
+Self-explanatory. :dd
+
+{Must use 'kspace_modify pressure/scalar no' for rRESPA with kspace_style MSM} :dt
+
+The kspace scalar pressure option cannot (yet) be used with rRESPA. :dd
+
+{Must use 'kspace_modify pressure/scalar no' for tensor components with kspace_style msm} :dt
+
+Otherwise MSM will compute only a scalar pressure.  See the kspace_modify
+command for details on this setting. :dd
+
+{Must use 'kspace_modify pressure/scalar no' to obtain per-atom virial with kspace_style MSM} :dt
+
+The kspace scalar pressure option cannot be used to obtain per-atom virial. :dd
+
+{Must use 'kspace_modify pressure/scalar no' with GPU MSM Pair styles} :dt
+
+The kspace scalar pressure option is not (yet) compatible with GPU MSM Pair styles. :dd
+
+{Must use 'kspace_modify pressure/scalar no' with kspace_style msm/cg} :dt
+
+The kspace scalar pressure option is not compatible with kspace_style msm/cg. :dd
+
 {Must use -in switch with multiple partitions} :dt
 
 A multi-partition simulation cannot read the input script from stdin.
@@ -6376,6 +7289,10 @@ Self-explanatory. :dd
 TIP4P potentials assume angles in water are constrained by a fix shake
 command. :dd
 
+{Must use atom map style array with Kokkos} :dt
+
+See the atom_modify map command. :dd
+
 {Must use atom style with molecule IDs with fix bond/swap} :dt
 
 Self-explanatory. :dd
@@ -6410,6 +7327,10 @@ Self-explanatory. :dd
 
 The ramp keyword can only be used for piston applied to face zlo. :dd
 
+{Need ntypes-1 delta_mu values in fix atom/swap command} :dt
+
+Self-explanatory. :dd
+
 {Needed bonus data not in data file} :dt
 
 Some atom styles require bonus data.  See the read_data doc page for
@@ -6464,6 +7385,11 @@ This is required to prevent wasting too much memory. :dd
 
 See the setting for tagint in the src/lmptype.h file. :dd
 
+{New bond exceeded bonds per atom in create_bonds} :dt
+
+See the read_data command for info on setting the "extra bond per
+atom" header value to allow for additional bonds to be formed. :dd
+
 {New bond exceeded bonds per atom in fix bond/create} :dt
 
 See the read_data command for info on setting the "extra bond per
@@ -6562,6 +7488,10 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
+{No input values for fix ave/spatial} :dt
+
+Self-explanatory. :dd
+
 {No lines allowed with this atom style} :dt
 
 Self-explanatory.  Check data file. :dd
@@ -6585,6 +7515,10 @@ because this info if inferred from the molecule templates. :dd
 
 Self-explanatory. :dd
 
+{No pair coul/streitz for fix qeq/slater} :dt
+
+These commands must be used together. :dd
+
 {No pair hbond/dreiding coefficients set} :dt
 
 Self-explanatory. :dd
@@ -6618,6 +7552,10 @@ Self-explantory. :dd
 Swap frequency in temper command must evenly divide the total # of
 timesteps. :dd
 
+{Non-numeric box dimensions - simulation unstable} :dt
+
+The box size has apparently blown up. :dd
+
 {Not all atom IDs are 0} :dt
 
 Either all atoms IDs must be zero or none of them. :dd
@@ -6626,6 +7564,10 @@ Either all atoms IDs must be zero or none of them. :dd
 
 Self-explanatory. :dd
 
+{Number of core atoms != number of shell atoms} :dt
+
+There must be a one-to-one pairing of core and shell atoms. :dd
+
 {Numeric index is out of bounds} :dt
 
 A command with an argument that specifies an integer or range of
@@ -6642,6 +7584,10 @@ contain the same atom. :dd
 Any rigid body defined by the fix rigid command must contain 2 or more
 atoms. :dd
 
+{Only 2 types allowed when not using semi-grand in fix atom/swap command} :dt
+
+Self-explanatory. :dd
+
 {Only one cut-off allowed when requesting all long} :dt
 
 Self-explanatory. :dd
@@ -6702,6 +7648,11 @@ outside a processor's sub-domain or even the entire simulation box.
 This indicates bad physics, e.g. due to highly overlapping atoms, too
 large a timestep, etc. :dd
 
+{Overflow of allocated fix vector storage} :dt
+
+This should not normally happen if the fix correctly calculated
+how long the vector will grow to.  Contact the developers. :dd
+
 {Overlapping large/large in pair colloid} :dt
 
 This potential is infinite when there is an overlap. :dd
@@ -6715,6 +7666,10 @@ This potential is infinite when there is an overlap. :dd
 NPT/NPH fix must be defined in input script after all poems fixes,
 else the fix contribution to the pressure virial is incorrect. :dd
 
+{PPPM can only currently be used with comm_style brick} :dt
+
+This is a current restriction in LAMMPS. :dd
+
 {PPPM grid is too large} :dt
 
 The global PPPM grid is larger than OFFSET in one or more dimensions.
@@ -6734,11 +7689,6 @@ kspace_modify minorder command. :dd
 
 This is a limitation of the PPPM implementation in LAMMPS. :dd
 
-{PPPM order has been reduced to 0} :dt
-
-The auto-adjust of the order failed.  You will need to
-set the grid size and order directly via kspace_modify. :dd
-
 {PPPMDisp Coulomb grid is too large} :dt
 
 The global PPPM grid is larger than OFFSET in one or more dimensions.
@@ -6751,6 +7701,10 @@ The global PPPM grid is larger than OFFSET in one or more dimensions.
 OFFSET is currently set to 4096.  You likely need to decrease the
 requested accuracy. :dd
 
+{PPPMDisp can only currently be used with comm_style brick} :dt
+
+This is a current restriction in LAMMPS. :dd
+
 {PPPMDisp coulomb order cannot be greater than %d} :dt
 
 This is a limitation of the PPPM implementation in LAMMPS. :dd
@@ -6777,11 +7731,32 @@ Self-explanatory. :dd
 The package command cannot be used afer a read_data, read_restart, or
 create_box command. :dd
 
-{Package cuda command without USER-CUDA installed} :dt
+{Package cuda command without USER-CUDA package enabled} :dt
 
 The USER-CUDA package must be installed via "make yes-user-cuda"
+before LAMMPS is built, and the "-c on" must be used to enable the
+package. :dd
+
+{Package gpu command without GPU package installed} :dt
+
+The GPU package must be installed via "make yes-gpu" before LAMMPS is
+built. :dd
+
+{Package intel command without USER-INTEL package installed} :dt
+
+The USER-INTEL package must be installed via "make yes-user-intel"
 before LAMMPS is built. :dd
 
+{Package kokkos command without KOKKOS package enabled} :dt
+
+The KOKKOS package must be installed via "make yes-kokkos" before
+LAMMPS is built, and the "-k on" must be used to enable the package. :dd
+
+{Package omp command without USER-OMP package installed} :dt
+
+The USER-OMP package must be installed via "make yes-user-omp" before
+LAMMPS is built. :dd
+
 {Pair body requires atom style body} :dt
 
 Self-explanatory. :dd
@@ -7030,11 +8005,11 @@ potential. :dd
 
 {Pair style COMB3 requires atom IDs} :dt
 
-This is a requirement to use this potential. :dd
+This is a requirement to use the COMB3 potential. :dd
 
 {Pair style COMB3 requires atom attribute q} :dt
 
-The atom style defined does not have this attribute. :dd
+Self-explanatory. :dd
 
 {Pair style COMB3 requires newton pair on} :dt
 
@@ -7055,6 +8030,11 @@ potential. :dd
 See the newton command.  This is a restriction to use the MEAM
 potential. :dd
 
+{Pair style SNAP requires newton pair on} :dt
+
+See the newton command.  This is a restriction to use the SNAP
+potential. :dd
+
 {Pair style Stillinger-Weber requires atom IDs} :dt
 
 This is a requirement to use the SW potential. :dd
@@ -7110,6 +8090,14 @@ The atom style defined does not have this attribute. :dd
 
 The atom style defined does not have these attributes. :dd
 
+{Pair style coul/cut/gpu requires atom attribute q} :dt
+
+The atom style defined does not have this attribute. :dd
+
+{Pair style coul/debye/gpu requires atom attribute q} :dt
+
+The atom style defined does not have this attribute. :dd
+
 {Pair style coul/dsf requires atom attribute q} :dt
 
 The atom style defined does not have this attribute. :dd
@@ -7122,6 +8110,10 @@ The atom style defined does not have this attribute. :dd
 
 The atom style defined does not have these attributes. :dd
 
+{Pair style coul/streitz requires atom attribute q} :dt
+
+Self-explanatory. :dd
+
 {Pair style does not have extra field requested by compute pair/local} :dt
 
 The pair style does not support the pN value requested by the compute
@@ -7191,10 +8183,9 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
-{Pair style is incompatible with KSpace style} :dt
+{Pair style is incompatible with TIP4P KSpace style} :dt
 
-If a pair style with a long-range Coulombic component is selected,
-then a kspace style must also be used. :dd
+The pair style does not have the requires TIP4P settings. :dd
 
 {Pair style lj/charmm/coul/charmm requires atom attribute q} :dt
 
@@ -7248,10 +8239,6 @@ The atom style defined does not have this attribute. :dd
 
 The atom style defined does not have this attribute. :dd
 
-{Pair style lj/cut/coul/msm requires atom attribute q} :dt
-
-The atom style defined does not have this attribute. :dd
-
 {Pair style lj/cut/tip4p/cut requires atom IDs} :dt
 
 This is a requirement to use this potential. :dd
@@ -7325,6 +8312,10 @@ Self-explanatory. :dd
 
 This is a requirement to use the ReaxFF potential. :dd
 
+{Pair style reax requires atom attribute q} :dt
+
+The atom style defined does not have this attribute. :dd
+
 {Pair style reax requires newton pair on} :dt
 
 This is a requirement to use the ReaxFF potential. :dd
@@ -7333,7 +8324,7 @@ This is a requirement to use the ReaxFF potential. :dd
 
 No kspace style is defined. :dd
 
-{Pair style requres a KSpace style} :dt
+{Pair style requires use of kspace_style ewald/disp} :dt
 
 Self-explanatory. :dd
 
@@ -7467,13 +8458,11 @@ A compute for potential energy must be defined. :dd
 
 {Potential file has duplicate entry} :dt
 
-The potential file for a SW or Tersoff potential has more than
-one entry for the same 3 ordered elements. :dd
+The potential file has more than one entry for the same element. :dd
 
 {Potential file is missing an entry} :dt
 
-The potential file for a SW or Tersoff potential does not have a
-needed entry. :dd
+The potential file does not have a needed entry. :dd
 
 {Power by 0 in variable formula} :dt
 
@@ -7530,6 +8519,10 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
+{Pressure control must be used with fix nph/small} :dt
+
+Self-explanatory. :dd
+
 {Pressure control must be used with fix nph/sphere} :dt
 
 Self-explanatory. :dd
@@ -7555,7 +8548,7 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
-{Processor partitions are inconsistent} :dt
+{Processor partitions do not match number of allocated processors} :dt
 
 The total number of processors in all partitions must match the number
 of processors LAMMPS is running on. :dd
@@ -7588,19 +8581,77 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
+{Python function evaluation failed} :dt
+
+The Python function did not run succesfully and/or did not return a
+value (if it is supposed to return a value).  This is probably due to
+some error condition in the function. :dd
+
+{Python function is not callable} :dt
+
+The provided Python code was run successfully, but it not
+define a callable function with the required name. :dd
+
+{Python invoke of undefined function} :dt
+
+Cannot invoke a function that has not been previously defined. :dd
+
+{Python variable does not match Python function} :dt
+
+This matching is defined by the python-style variable and the python
+command. :dd
+
+{Python variable has no function} :dt
+
+No python command was used to define the function associated with the
+python-style variable. :dd
+
+{QEQ with 'newton pair off' not supported} :dt
+
+See the newton command.  This is a restriction to use the QEQ fixes. :dd
+
 {R0 < 0 for fix spring command} :dt
 
 Equilibrium spring length is invalid. :dd
 
+{RATTLE coordinate constraints are not satisfied up to desired tolerance} :dt
+
+Self-explanatory. :dd
+
+{RATTLE determinant = 0.0} :dt
+
+The determinant of the matrix being solved for a single cluster
+specified by the fix rattle command is numerically invalid. :dd
+
+{RATTLE failed} :dt
+
+Certain constraints were not satisfied. :dd
+
+{RATTLE velocity constraints are not satisfied up to desired tolerance} :dt
+
+Self-explanatory. :dd
+
 {Read dump of atom property that isn't allocated} :dt
 
 Self-explanatory. :dd
 
+{Read rerun dump file timestep > specified stop} :dt
+
+Self-explanatory. :dd
+
 {Read restart MPI-IO input not allowed with % in filename} :dt
 
 This is because a % signifies one file per processor and MPI-IO
 creates one large file for all processors. :dd
 
+{Read_data shrink wrap did not assign all atoms correctly} :dt
+
+This is typically because the box-size specified in the data file is
+large compared to the actual extent of atoms in a shrink-wrapped
+dimension.  When LAMMPS shrink-wraps the box atoms will be lost if the
+processor they are re-assigned to is too far away.  Choose a box
+size closer to the actual extent of the atoms. :dd
+
 {Read_dump command before simulation box is defined} :dt
 
 The read_dump command cannot be used before a read_data, read_restart,
@@ -7637,6 +8688,10 @@ library and re-build LAMMPS. :dd
 
 Cannot specify a partition to be a receiver twice. :dd
 
+{Region ID for compute chunk/atom does not exist} :dt
+
+Self-explanatory. :dd
+
 {Region ID for compute reduce/region does not exist} :dt
 
 Self-explanatory. :dd
@@ -7653,6 +8708,10 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
+{Region ID for fix atom/swap does not exist} :dt
+
+Self-explanatory. :dd
+
 {Region ID for fix ave/spatial does not exist} :dt
 
 Self-explanatory. :dd
@@ -7689,6 +8748,10 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
+{Region ID for group dynamic does not exist} :dt
+
+Self-explanatory. :dd
+
 {Region ID in variable formula does not exist} :dt
 
 Self-explanatory. :dd
@@ -7697,6 +8760,10 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
+{Region for fix oneway does not exist} :dt
+
+Self-explanatory. :dd
+
 {Region intersect region ID does not exist} :dt
 
 Self-explanatory. :dd
@@ -7736,6 +8803,11 @@ See the setting for tagint in the src/lmptype.h file. :dd
 
 See the setting for bigint in the src/lmptype.h file. :dd
 
+{Required border comm not yet implemented with Kokkos} :dt
+
+There are various limitations in the communication options supported
+by Kokkos. :dd
+
 {Rerun command before simulation box is defined} :dt
 
 The rerun command cannot be used before a read_data, read_restart, or
@@ -7745,7 +8817,7 @@ create_box command. :dd
 
 Self-explanatory. :dd
 
-{Resetting timestep is not allowed with fix move} :dt
+{Resetting timestep size is not allowed with fix move} :dt
 
 This is because fix move is moving atoms based on elapsed time. :dd
 
@@ -7895,6 +8967,11 @@ keyword if you want this message to be an error vs warning. :dd
 See the inside keyword if you want this message to be an error vs
 warning. :dd
 
+{SRD particle %d started inside wall %d on step %ld bounce %d} :dt
+
+See the inside keyword if you want this message to be an error vs
+warning. :dd
+
 {Same dimension twice in fix ave/spatial} :dt
 
 Self-explanatory. :dd
@@ -7989,6 +9066,12 @@ It has to be the size of an integer. :dd
 Smallint stored in restart file is not consistent with LAMMPS version
 you are running. :dd
 
+{Special list size exceeded in fix bond/create} :dt
+
+See the read_data command for info on setting the "extra special per
+atom" header value to allow for additional special values to be
+stored. :dd
+
 {Specified processors != physical processors} :dt
 
 The 3d grid of processors defined by the processors command does not
@@ -8060,6 +9143,14 @@ Tagint must be as large or larger than smallint. :dd
 Format of tagint stored in restart file is not consistent with LAMMPS
 version you are running.  See the settings in src/lmptype.h :dd
 
+{Target pressure for fix rigid/nph cannot be < 0.0} :dt
+
+Self-explanatory. :dd
+
+{Target pressure for fix rigid/npt/small cannot be < 0.0} :dt
+
+Self-explanatory. :dd
+
 {Target temperature for fix nvt/npt/nph cannot be 0.0} :dt
 
 Self-explanatory. :dd
@@ -8068,10 +9159,18 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
+{Target temperature for fix rigid/npt/small cannot be 0.0} :dt
+
+Self-explanatory. :dd
+
 {Target temperature for fix rigid/nvt cannot be 0.0} :dt
 
 Self-explanatory. :dd
 
+{Target temperature for fix rigid/nvt/small cannot be 0.0} :dt
+
+Self-explanatory. :dd
+
 {Temper command before simulation box is defined} :dt
 
 The temper command cannot be used before a read_data, read_restart, or
@@ -8101,6 +9200,10 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
+{Temperature ID for fix temp/csvr does not exist} :dt
+
+Self-explanatory. :dd
+
 {Temperature ID for fix temp/rescale does not exist} :dt
 
 Self-explanatory. :dd
@@ -8149,6 +9252,10 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
+{Temperature control must not be used with fix nph/small} :dt
+
+Self-explanatory. :dd
+
 {Temperature for fix nvt/sllod does not have a bias} :dt
 
 The specified compute must compute temperature with a bias. :dd
@@ -8261,6 +9368,10 @@ is not computing this quantity. :dd
 Cannot use thermo_modify to set this parameter since the thermo_style
 is not computing this quantity. :dd
 
+{Thermo_modify every variable returned a bad timestep} :dt
+
+The returned timestep is less than or equal to the current timestep. :dd
+
 {Thermo_modify int format does not contain d character} :dt
 
 Self-explanatory. :dd
@@ -8313,10 +9424,19 @@ The timestep must fit in a 32-bit integer to use this dump style. :dd
 Table size specified via pair_modify command does not work with your
 machine's floating point representation. :dd
 
+{Too many -pk arguments in command line} :dt
+
+The string formed by concatenating the arguments is too long.  Use a
+package command in the input script instead. :dd
+
 {Too many MSM grid levels} :dt
 
 The max number of MSM grid levels is hardwired to 10. :dd
 
+{Too many args in variable function} :dt
+
+More args are used than any variable function allows. :dd
+
 {Too many atom pairs for pair bop} :dt
 
 The number of atomic pairs exceeds the expected number.  Check your
@@ -8383,10 +9503,6 @@ machine's floating point representation. :dd
 The fix shake command cannot list more masses than there are atom
 types. :dd
 
-{Too many molecules for compute} :dt
-
-The limit is 2^31 = ~2 billion molecules. :dd
-
 {Too many molecules for fix poems} :dt
 
 The limit is 2^31 = ~2 billion molecules. :dd
@@ -8444,6 +9560,16 @@ the box tilt command. :dd
 
 Self-explanatory. :dd
 
+{Trying to build an occasional neighbor list before initialization completed} :dt
+
+This is not allowed.  Source code caller needs to be modified. :dd
+
+{Two fix ave commands using same compute chunk/atom command in incompatible ways} :dt
+
+They are both attempting to "lock" the chunk/atom command so that the
+chunk assignments persist for some number of timesteps, but are doing
+it in different ways. :dd
+
 {Two groups cannot be the same in fix spring couple} :dt
 
 Self-explanatory. :dd
@@ -8456,6 +9582,10 @@ CUDA mode is enabled, so the min style must include a cuda suffix. :dd
 
 CUDA mode is enabled, so the run style must include a cuda suffix. :dd
 
+{USER-CUDA package does not yet support comm_style tiled} :dt
+
+Self-explanatory. :dd
+
 {USER-CUDA package requires a cuda enabled atom_style} :dt
 
 Self-explanatory. :dd
@@ -8473,6 +9603,26 @@ quote. :dd
 
 Self-explanatory. :dd
 
+{Unexpected end of AngleCoeffs section} :dt
+
+Read a blank line. :dd
+
+{Unexpected end of BondCoeffs section} :dt
+
+Read a blank line. :dd
+
+{Unexpected end of DihedralCoeffs section} :dt
+
+Read a blank line. :dd
+
+{Unexpected end of ImproperCoeffs section} :dt
+
+Read a blank line. :dd
+
+{Unexpected end of PairCoeffs section} :dt
+
+Read a blank line. :dd
+
 {Unexpected end of custom file} :dt
 
 Self-explanatory. :dd
@@ -8512,18 +9662,78 @@ create_box command. :dd
 A universe or uloop style variable must specify a number of values >= to the
 number of processor partitions. :dd
 
+{Unknown angle style} :dt
+
+The choice of angle style is unknown. :dd
+
+{Unknown atom style} :dt
+
+The choice of atom style is unknown. :dd
+
+{Unknown body style} :dt
+
+The choice of body style is unknown. :dd
+
+{Unknown bond style} :dt
+
+The choice of bond style is unknown. :dd
+
 {Unknown command: %s} :dt
 
 The command is not known to LAMMPS.  Check the input script. :dd
 
+{Unknown compute style} :dt
+
+The choice of compute style is unknown. :dd
+
+{Unknown dihedral style} :dt
+
+The choice of dihedral style is unknown. :dd
+
+{Unknown dump reader style} :dt
+
+The choice of dump reader style via the format keyword is unknown. :dd
+
+{Unknown dump style} :dt
+
+The choice of dump style is unknown. :dd
+
 {Unknown error in GPU library} :dt
 
 Self-explanatory. :dd
 
+{Unknown fix style} :dt
+
+The choice of fix style is unknown. :dd
+
 {Unknown identifier in data file: %s} :dt
 
 A section of the data file cannot be read by LAMMPS. :dd
 
+{Unknown improper style} :dt
+
+The choice of improper style is unknown. :dd
+
+{Unknown keyword in thermo_style custom command} :dt
+
+One or more specified keywords are not recognized. :dd
+
+{Unknown kspace style} :dt
+
+The choice of kspace style is unknown. :dd
+
+{Unknown pair style} :dt
+
+The choice of pair style is unknown. :dd
+
+{Unknown pair_modify hybrid sub-style} :dt
+
+The choice of sub-style is unknown. :dd
+
+{Unknown region style} :dt
+
+The choice of region style is unknown. :dd
+
 {Unknown section in molecule file} :dt
 
 Self-explanatory. :dd
@@ -8596,10 +9806,34 @@ Must use remap v option with fix deform with this pair style. :dd
 
 If fix deform is used, the remap v option is required. :dd
 
+{Using suffix cuda without USER-CUDA package enabled} :dt
+
+Self-explanatory. :dd
+
+{Using suffix gpu without GPU package installed} :dt
+
+Self-explanatory. :dd
+
+{Using suffix intel without USER-INTEL package installed} :dt
+
+Self-explanatory. :dd
+
+{Using suffix kk without KOKKOS package enabled} :dt
+
+Self-explanatory. :dd
+
+{Using suffix omp without USER-OMP package installed} :dt
+
+Self-explanatory. :dd
+
 {Variable ID in variable formula does not exist} :dt
 
 Self-explanatory. :dd
 
+{Variable atom ID is too large} :dt
+
+Specified ID is larger than the maximum allowed atom ID. :dd
+
 {Variable evaluation before simulation box is defined} :dt
 
 Cannot evaluate a compute or fix or atom-based value in a variable
@@ -8617,6 +9851,10 @@ Variable returned a radius < 0.0. :dd
 
 Self-explanatory. :dd
 
+{Variable for create_atoms is invalid style} :dt
+
+The variables must be equal-style variables. :dd
+
 {Variable for dump every is invalid style} :dt
 
 Only equal-style variables can be used. :dd
@@ -8693,6 +9931,10 @@ Only equal-style variables can be used. :dd
 
 Only equal-style variables can be used. :dd
 
+{Variable for fix temp/csvr is invalid style} :dt
+
+Only equal-style variables can be used. :dd
+
 {Variable for fix temp/rescale is invalid style} :dt
 
 Only equal-style variables can be used. :dd
@@ -8709,6 +9951,10 @@ Only equal-style variables can be used. :dd
 
 Only equal-style variables can be used. :dd
 
+{Variable for group dynamic is invalid style} :dt
+
+The variable must be an atom-style variable. :dd
+
 {Variable for group is invalid style} :dt
 
 Only atom-style variables can be used. :dd
@@ -8747,8 +9993,7 @@ Only atom-style variables can be used. :dd
 
 {Variable for voronoi radius is not atom style} :dt
 
-The variable used for this command must be an atom-style variable.
-See the variable command for details. :dd
+Self-explanatory. :dd
 
 {Variable formula compute array is accessed out-of-range} :dt
 
@@ -8772,7 +10017,11 @@ A circular dependency is when variable "a" in used by variable "b" and
 variable "b" is also used by varaible "a".  Circular dependencies with
 longer chains of dependence are also not allowed. :dd
 
-{Variable name for compute atom/molecule does not exist} :dt
+{Variable name between brackets must be alphanumeric or underscore characters} :dt
+
+Self-explanatory. :dd
+
+{Variable name for compute chunk/atom does not exist} :dt
 
 Self-explanatory. :dd
 
@@ -8784,6 +10033,10 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
+{Variable name for create_atoms does not exist} :dt
+
+Self-explanatory. :dd
+
 {Variable name for dump every does not exist} :dt
 
 Self-explanatory. :dd
@@ -8820,6 +10073,10 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
+{Variable name for fix ave/chunk does not exist} :dt
+
+Self-explanatory. :dd
+
 {Variable name for fix ave/correlate does not exist} :dt
 
 Self-explanatory. :dd
@@ -8880,10 +10137,18 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
+{Variable name for fix temp/csvr does not exist} :dt
+
+Self-explanatory. :dd
+
 {Variable name for fix temp/rescale does not exist} :dt
 
 Self-explanatory. :dd
 
+{Variable name for fix vector does not exist} :dt
+
+Self-explanatory. :dd
+
 {Variable name for fix wall does not exist} :dt
 
 Self-explanatory. :dd
@@ -8900,6 +10165,10 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
+{Variable name for group dynamic does not exist} :dt
+
+Self-explanatory. :dd
+
 {Variable name for region cylinder does not exist} :dt
 
 Self-explanatory. :dd
@@ -8957,11 +10226,19 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
+{Velocity temperature ID does calculate a velocity bias} :dt
+
+The specified compute must compute a bias for temperature. :dd
+
 {Velocity temperature ID does not compute temperature} :dt
 
 The compute ID given to the velocity command must compute
 temperature. :dd
 
+{Verlet/split can only currently be used with comm_style brick} :dt
+
+This is a current restriction in LAMMPS. :dd
+
 {Verlet/split does not yet support TIP4P} :dt
 
 This is a current limitation. :dd
@@ -8985,6 +10262,10 @@ You are using a thermo keyword that requires potentials to
 have tallied the virial, but they didn't on this timestep.  See the
 variable doc page for ideas on how to make this work. :dd
 
+{Voro++ error: narea and neigh have a different size} :dt
+
+This error is returned by the Voro++ library. :dd
+
 {Wall defined twice in fix wall command} :dt
 
 Self-explanatory. :dd
@@ -9060,11 +10341,13 @@ missing on this processor.  Typically this is because the pairwise
 cutoff is set too short or the angle has blown apart and an atom is
 too far away. :dd
 
-{Atom with molecule ID = 0 included in compute molecule group} :dt
+{Angle style in data file differs from currently defined angle style} :dt
+
+Self-explanatory. :dd
+
+{Atom style in data file differs from currently defined atom style} :dt
 
-The group used in a compute command that operates on moleclues
-includes atoms with no molecule ID.  This is probably not what you
-want. :dd
+Self-explanatory. :dd
 
 {Bond atom missing in box size check} :dt
 
@@ -9084,6 +10367,10 @@ The 2nd atom needed to compute a particular bond is missing on this
 processor.  Typically this is because the pairwise cutoff is set too
 short or the bond has blown apart and an atom is too far away. :dd
 
+{Bond style in data file differs from currently defined bond style} :dt
+
+Self-explanatory. :dd
+
 {Bond/angle/dihedral extent > half of periodic box length} :dt
 
 This is a restriction because LAMMPS can be confused about which image
@@ -9097,18 +10384,12 @@ for a dihedral) and adding a small amount of stretch. :dd
 
 Self-explantory. :dd
 
-{Broken bonds will not alter angles, dihedrals, or impropers} :dt
-
-See the doc page for fix bond/break for more info on this
-restriction. :dd
-
-{Building an occasional neighobr list when atoms may have moved too far} :dt
+{Cannot count rigid body degrees-of-freedom before bodies are fully initialized} :dt
 
-This can cause LAMMPS to crash when the neighbor list is built.
-The solution is to check for building the regular neighbor lists
-more frequently. :dd
+This means the temperature associated with the rigid bodies may be
+incorrect on this timestep. :dd
 
-{Cannot count rigid body degrees-of-freedom before bodies are fully initialized} :dt
+{Cannot count rigid body degrees-of-freedom before bodies are initialized} :dt
 
 This means the temperature associated with the rigid bodies may be
 incorrect on this timestep. :dd
@@ -9125,6 +10406,14 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
+{Charges did not converge at step %ld: %lg} :dt
+
+Self-explanatory. :dd
+
+{Communication cutoff is too small for SNAP micro load balancing, increased to %lf} :dt
+
+Self-explanatory. :dd
+
 {Compute cna/atom cutoff may be too large to find ghost atom neighbors} :dt
 
 The neighbor cutoff used may not encompass enough ghost atoms
@@ -9137,10 +10426,15 @@ the atoms in one or more rigid bodies, so the change in
 degrees-of-freedom for the atoms in those partial rigid bodies will
 not be accounted for. :dd
 
-{Created bonds will not create angles, dihedrals, or impropers} :dt
+{Create_bonds max distance > minimum neighbor cutoff} :dt
 
-See the doc page for fix bond/create for more info on this
-restriction. :dd
+This means atom pairs for some atom types may not be in the neighbor
+list and thus no bond can be created between them. :dd
+
+{Delete_atoms cutoff > minimum neighbor cutoff} :dt
+
+This means atom pairs for some atom types may not be in the neighbor
+list and thus an atom in that pair cannot be deleted. :dd
 
 {Dihedral atoms missing at step %ld} :dt
 
@@ -9149,17 +10443,26 @@ missing on this processor.  Typically this is because the pairwise
 cutoff is set too short or the dihedral has blown apart and an atom is
 too far away. :dd
 
+{Dihedral problem} :dt
+
+Conformation of the 4 listed dihedral atoms is extreme; you may want
+to check your simulation geometry. :dd
+
 {Dihedral problem: %d %ld %d %d %d %d} :dt
 
 Conformation of the 4 listed dihedral atoms is extreme; you may want
 to check your simulation geometry. :dd
 
+{Dihedral style in data file differs from currently defined dihedral style} :dt
+
+Self-explanatory. :dd
+
 {Dump dcd/xtc timestamp may be wrong with fix dt/reset} :dt
 
 If the fix changes the timestep, the dump dcd file will not
 reflect the change. :dd
 
-{Error in splitting of dispersion coeffs is estimated %g%} :dt
+{Estimated error in splitting of dispersion coeffs is %g} :dt
 
 Error is greater than 0.0001 percent. :dd
 
@@ -9167,6 +10470,11 @@ Error is greater than 0.0001 percent. :dd
 
 Self-explanatory. Choosing a different cutoff value may help. :dd
 
+{FENE bond too long} :dt
+
+A FENE bond has stretched dangerously far.  It's interaction strength
+will be truncated to attempt to prevent the bond from blowing up. :dd
+
 {FENE bond too long: %ld %d %d %g} :dt
 
 A FENE bond has stretched dangerously far.  It's interaction strength
@@ -9191,6 +10499,14 @@ restriction. :dd
 This is probably an error, since you should not delete only one atom
 of a molecule. :dd
 
+{Fix gcmc using full_energy option} :dt
+
+Fix gcmc has automatically turned on the full_energy option since it
+is required for systems like the one specified by the user. User input
+included one or more of the following: kspace, triclinic, a hybrid
+pair style, an eam pair style, or no "single" function for the pair
+style. :dd
+
 {Fix move does not update angular momentum} :dt
 
 Atoms store this quantity, but fix move does not (yet) update it. :dd
@@ -9199,6 +10515,29 @@ Atoms store this quantity, but fix move does not (yet) update it. :dd
 
 Atoms store this quantity, but fix move does not (yet) update it. :dd
 
+{Fix qeq CG convergence failed (%g) after %d iterations at %ld step} :dt
+
+Self-explanatory. :dd
+
+{Fix qeq has non-zero lower Taper radius cutoff} :dt
+
+Absolute value must be <= 0.01. :dd
+
+{Fix qeq has very low Taper radius cutoff} :dt
+
+Value should typically be >= 5.0. :dd
+
+{Fix qeq/dynamic tolerance may be too small for damped dynamics} :dt
+
+Self-explanatory. :dd
+
+{Fix rattle should come after all other integration fixes} :dt
+
+This fix is designed to work after all other integration fixes change
+atom positions.  Thus it should be the last integration fix specified.
+If not, it will not satisfy the desired constraints as well as it
+otherwise would. :dd
+
 {Fix recenter should come after all other integration fixes} :dt
 
 Other fixes may change the position of the center-of-mass, so
@@ -9242,6 +10581,10 @@ this may cause a glitch in the profile since you are averaging
 immediately after swaps have occurred.  Flipping the order
 of the 2 fixes typically helps. :dd
 
+{Fixes cannot send data in Kokkos communication, switching to classic communication} :dt
+
+This is current restriction with Kokkos. :dd
+
 {For better accuracy use 'pair_modify table 0'} :dt
 
 The user-specified force accuracy cannot be achieved unless the table
@@ -9257,6 +10600,10 @@ The fix_modify command is specifying a temperature computation that
 computes a temperature on a different group of atoms than the fix
 itself operates on.  This is probably not what you want to do. :dd
 
+{H matrix size has been exceeded: m_fill=%d H.m=%d\n} :dt
+
+This is the size of the matrix. :dd
+
 {Improper atoms missing at step %ld} :dt
 
 One or more of 4 atoms needed to compute a particular improper are
@@ -9269,6 +10616,10 @@ too far away. :dd
 Conformation of the 4 listed improper atoms is extreme; you may want
 to check your simulation geometry. :dd
 
+{Improper style in data file differs from currently defined improper style} :dt
+
+Self-explanatory. :dd
+
 {Inconsistent image flags} :dt
 
 The image flags for a pair on bonded atoms appear to be inconsistent.
@@ -9364,21 +10715,11 @@ interactions. :dd
 The create_atoms command will only create molecules of a single type,
 i.e. the first molecule in the template. :dd
 
-{Molecule template for fix deposit has multiple molecules} :dt
-
-The fix deposit command will only create molecules of a single type,
-i.e. the first molecule in the template. :dd
-
-{Molecule template for fix pour has multiple molecules} :dt
+{Molecule template for fix gcmc has multiple molecules} :dt
 
-The fix pour command will only create molecules of a single type,
+The fix gcmc command will only create molecules of a single type,
 i.e. the first molecule in the template. :dd
 
-{Molecule template for fix rigid/small has multiple molecules} :dt
-
-The fix rigid/small command will only recoginze molecules of a single
-type, i.e. the first molecule in the template. :dd
-
 {Molecule template for fix shake has multiple molecules} :dt
 
 The fix shake command will only recoginze molecules of a single
@@ -9408,6 +10749,10 @@ It is not efficient to use compute coord/atom more than once. :dd
 
 It is not efficient to use compute ke/atom more than once. :dd
 
+{More than one compute dilatation/atom} :dt
+
+Self-explanatory. :dd
+
 {More than one compute erotate/sphere/atom} :dt
 
 It is not efficient to use compute erorate/sphere/atom more than once. :dd
@@ -9416,9 +10761,21 @@ It is not efficient to use compute erorate/sphere/atom more than once. :dd
 
 It is not efficient to use compute ke/atom more than once. :dd
 
-{More than one compute voronoi/atom command} :dt
+{More than one compute plasticity/atom} :dt
+
+Self-explanatory. :dd
+
+{More than one compute sna/atom} :dt
+
+Self-explanatory. :dd
+
+{More than one compute snad/atom} :dt
 
-It is not efficient to use compute voronoi/atom more than once. :dd
+Self-explanatory. :dd
+
+{More than one compute snav/atom} :dt
+
+Self-explanatory. :dd
 
 {More than one fix poems} :dt
 
@@ -9451,6 +10808,10 @@ a new style. :dd
 The 2nd partition performs a kspace calculation so the kspace_style
 command must be used. :dd
 
+{No automatic unit conversion to XTC file format conventions possible for units lj} :dt
+
+This means no scaling will be performed. :dd
+
 {No fixes defined, atoms won't move} :dt
 
 If you are not using a fix like nve, nvt, npt then atom velocities and
@@ -9484,11 +10845,17 @@ This is probably an error since you typically do not want to
 advance the positions or velocities of an atom more than once
 per timestep. :dd
 
-{One or more compute molecules has atoms not in group} :dt
+{One or more chunks do not contain all atoms in molecule} :dt
+
+This may not be what you intended. :dd
+
+{One or more dynamic groups may not be updated at correct point in timestep} :dt
 
-The group used in a compute command that operates on moleclues does
-not include all the atoms in some molecules.  This is probably not
-what you want. :dd
+If there are other fixes that act immediately after the intitial stage
+of time integration within a timestep (i.e. after atoms move), then
+the command that sets up the dynamic group should appear after those
+fixes.  This will insure that dynamic group assignements are made
+after all atoms have moved. :dd
 
 {One or more respa levels compute no forces} :dt
 
@@ -9518,18 +10885,26 @@ Collision model in DSMC is breaking down. :dd
 
 Collision model in DSMC is breaking down. :dd
 
+{Pair style in data file differs from currently defined pair style} :dt
+
+Self-explanatory. :dd
+
 {Particle deposition was unsuccessful} :dt
 
 The fix deposit command was not able to insert as many atoms as
 needed.  The requested volume fraction may be too high, or other atoms
 may be in the insertion region. :dd
 
-{Reducing PPPM order b/c stencil extends beyond nearest neighbor processor} :dt
+{Proc sub-domain size < neighbor skin, could lead to lost atoms} :dt
 
-This may lead to a larger grid than desired.  See the kspace_modify overlap
-command to prevent changing of the PPPM order. :dd
+The decomposition of the physical domain (likely due to load
+balancing) has led to a processor's sub-domain being smaller than the
+neighbor skin in one or more dimensions.  Since reneighboring is
+triggered by atoms moving the skin distance, this may lead to lost
+atoms, if an atom moves all the way across a neighboring processor's
+sub-domain before reneighboring is triggered. :dd
 
-{Reducing PPPM order b/c stencil extends beyond neighbor processor} :dt
+{Reducing PPPM order b/c stencil extends beyond nearest neighbor processor} :dt
 
 This may lead to a larger grid than desired.  See the kspace_modify overlap
 command to prevent changing of the PPPM order. :dd
@@ -9630,6 +11005,11 @@ keyword if you want this message to be an error vs warning. :dd
 See the inside keyword if you want this message to be an error vs
 warning. :dd
 
+{SRD particle %d started inside wall %d on step %ld bounce %d} :dt
+
+See the inside keyword if you want this message to be an error vs
+warning. :dd
+
 {Shake determinant < 0.0} :dt
 
 The determinant of the quadratic equation being solved for a single
@@ -9689,6 +11069,10 @@ pressure, the kinetic energy contribution from the temperature is
 assumed to also be for all atoms.  Thus the pressure printed by thermo
 could be inaccurate. :dd
 
+{The fix ave/spatial command has been replaced by the more flexible fix ave/chunk and compute chunk/atom commands -- fix ave/spatial will be removed in the summer of 2015} :dt
+
+Self-explanatory. :dd
+
 {The minimizer does not re-orient dipoles when using fix efield} :dt
 
 This means that only the atom coordinates will be minimized,
@@ -9745,6 +11129,10 @@ compute temp/deform in this case. :dd
 The deformation will heat the SRD particles so this can
 be dangerous. :dd
 
+{Using kspace solver on system with no charge} :dt
+
+Self-explanatory. :dd
+
 {Using largest cut-off for lj/long/dipole/long long long} :dt
 
 Self-explanatory. :dd
@@ -9761,6 +11149,10 @@ Self-explanatory. :dd
 
 Self-explanatory. :dd
 
+{Using package gpu without any pair style defined} :dt
+
+Self-explanatory. :dd
+
 {Using pair tail corrections with nonperiodic system} :dt
 
 This is probably a bogus thing to do, since tail corrections are
-- 
GitLab


From aa1fbfb1cffa4ca773dae8ddf7e41f2bde66b86b Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 25 Mar 2015 16:09:42 +0000
Subject: [PATCH 392/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13293
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
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diff --git a/doc/Manual.pdf b/doc/Manual.pdf
index e47d062b636f064fc5bcba3207a888adcf5b5bef..d028d5e36c08f38f2f673e25be4911f7d2ba9c93 100644
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zHUY)4u^C#s3}m1=+HzEom?c_Y!qULN!~kvT8zg3AXo0#k1tf@mQ8GvjeeDcL%nWU<
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zHi`-o!;-~7w@{#a1Y_>i612A({eV)Cf#}EPfW**mvatlMjz?Pw2ogg-Qw}6%g0^87
zBxVZEO`!0Hwxd9TW|(OKGy;I`6H809z9wity#d;^G)N5n!Xc0t%4);uu_lw)>(K||
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zR1AI9J4ml3TKCV=z!2lcY>*i0X)*PnI?T|>7;Wqvq|g+j_%Jjw!>AJtjj)6aXpaV3
z#2FeJpq*=CX<%q<RF5`U0}@0Zjs%IBVAOx0eGRD1Q;<6JgFZoG=oj=_8W@_uc2&nB
z$~;38L$pQeAcdesgs5dB=r%{x?gB`iDcT4WNX%^dLKDy#CTPnBK~m@gR+a{ars#K!
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z9r~UdkQn+5D@Y7|_!K0DwydPy03?Wh)elI_5~IE|0^Nv(9!;QIRxrfS56ZSQFfv8I
z7YQV0YEh3~6&abDqwP2YDa4W^Owli-w**ZbVFte$`UP|#b;hs`F02;~5;VamPeFTX
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z1^Rj-kV5o%M35ND)PG4)VrEWi5togPesE@0s)8YCO{{)Uetrp<X*B&}>m-r*G-DH!
zGy_YsL`zcxv!qnZ<P=j&6HCM7Bx7T<MDwInI~#&3V(sj>ic1oUN-By{)3_`Rj4X`|
MO}SK6UH#p-0PA1;82|tP

-- 
GitLab


From f542af366440d0f784de39486ee505e6fbce8f03 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 25 Mar 2015 16:10:52 +0000
Subject: [PATCH 393/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13294
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index d3e40c8597..f4a4ffa83a 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "14 Mar 2015"
+#define LAMMPS_VERSION "25 Mar 2015"
-- 
GitLab


From 226918ea771aea050e9ca3a8cff18b13dff58468 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 25 Mar 2015 16:10:54 +0000
Subject: [PATCH 394/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13295
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index 5b1d5deaac..685c5e36f0 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="18 Mar 2015 version">
+<META NAME="docnumber" CONTENT="25 Mar 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>18 Mar 2015 version 
+<CENTER><H4>25 Mar 2015 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index 6263d7b8b6..89f4c53a60 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="18 Mar 2015 version">
+<META NAME="docnumber" CONTENT="25 Mar 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-18 Mar 2015 version :c,h4
+25 Mar 2015 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From 4d2f68754f73a8bff40005effd41719a846852c0 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 25 Mar 2015 17:34:36 +0000
Subject: [PATCH 395/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13297
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/kspace.h | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/kspace.h b/src/kspace.h
index a07c128ae3..fe46ae2d4b 100644
--- a/src/kspace.h
+++ b/src/kspace.h
@@ -222,13 +222,13 @@ Self-explanatory.
 
 E: System is not charge neutral, net charge = %g
 
-The total charge on all atoms on the system is not 0.0, which
-is not valid for the long-range Coulombic solvers.
+The total charge on all atoms on the system is not 0.0.
+For some KSpace solvers this is an error.
 
 W: System is not charge neutral, net charge = %g
 
-The total charge on all atoms on the system is not 0.0, which
-is not valid for the long-range Coulombic solvers.
+The total charge on all atoms on the system is not 0.0.
+For some KSpace solvers this is only a warning.
 
 W: For better accuracy use 'pair_modify table 0'
 
-- 
GitLab


From 1f6a1f4ad4f17f0ccb7dcfc50dcdeb7b7de65d2a Mon Sep 17 00:00:00 2001
From: pscrozi <pscrozi@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 25 Mar 2015 19:00:59 +0000
Subject: [PATCH 396/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13298
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MC/fix_gcmc.cpp | 35 ++++++++++++++++++++++++++++++++---
 src/MC/fix_gcmc.h   |  3 ++-
 2 files changed, 34 insertions(+), 4 deletions(-)

diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp
index bc8e5b4316..c678bee4a7 100644
--- a/src/MC/fix_gcmc.cpp
+++ b/src/MC/fix_gcmc.cpp
@@ -1288,6 +1288,7 @@ void FixGCMC::attempt_atomic_deletion_full()
       atom->q[i] = 0.0;
     }
   }
+  if (force->kspace) force->kspace->qsum_qsq();
   double energy_after = energy_full();
 
   if (random_equal->uniform() < 
@@ -1305,6 +1306,7 @@ void FixGCMC::attempt_atomic_deletion_full()
       atom->mask[i] = tmpmask;
       if (atom->q_flag) atom->q[i] = q_tmp;
     }
+    if (force->kspace) force->kspace->qsum_qsq();
     energy_stored = energy_before;
   }
   update_gas_atoms_list();
@@ -1360,7 +1362,7 @@ void FixGCMC::attempt_atomic_insertion_full()
   }
   atom->nghost = 0;
   comm->borders();
-    
+  if (force->kspace) force->kspace->qsum_qsq();
   double energy_after = energy_full();
   
   if (random_equal->uniform() <
@@ -1371,6 +1373,7 @@ void FixGCMC::attempt_atomic_insertion_full()
   } else {
     atom->natoms--;
     if (proc_flag) atom->nlocal--;
+    if (force->kspace) force->kspace->qsum_qsq();
     energy_stored = energy_before;
   }
   update_gas_atoms_list();
@@ -1575,10 +1578,10 @@ void FixGCMC::attempt_molecule_deletion_full()
         m++;
         atom->q[i] = 0.0;
       }
-      
+      toggle_intramolecular(i);
     }
   }
-  
+  if (force->kspace) force->kspace->qsum_qsq();
   double energy_after = energy_full();  
 
   if (random_equal->uniform() < 
@@ -1600,12 +1603,14 @@ void FixGCMC::attempt_molecule_deletion_full()
     for (int i = 0; i < atom->nlocal; i++) {
       if (atom->molecule[i] == deletion_molecule) {
         atom->mask[i] = tmpmask[i];
+        toggle_intramolecular(i);
         if (atom->q_flag) {
           atom->q[i] = q_tmp[m];
           m++;
         }
       }    
     }
+    if (force->kspace) force->kspace->qsum_qsq();
   }
   update_gas_atoms_list();
 }
@@ -1720,6 +1725,7 @@ void FixGCMC::attempt_molecule_insertion_full()
   if (atom->map_style) atom->map_init();
   atom->nghost = 0;
   comm->borders();
+  if (force->kspace) force->kspace->qsum_qsq();
   double energy_after = energy_full();
 
   if (random_equal->uniform() < zz*volume*natoms_per_molecule*
@@ -1744,6 +1750,7 @@ void FixGCMC::attempt_molecule_insertion_full()
         atom->nlocal--;
       } else i++;
     }
+    if (force->kspace) force->kspace->qsum_qsq();
   }
   update_gas_atoms_list();
 }
@@ -1823,6 +1830,28 @@ tagint FixGCMC::pick_random_gas_molecule()
   return gas_molecule_id_all;
 }
 
+/* ----------------------------------------------------------------------
+------------------------------------------------------------------------- */
+
+void FixGCMC::toggle_intramolecular(int i)
+{
+  if (atom->avec->bonds_allow)
+    for (int m = 0; m < atom->num_bond[i]; m++) 
+      atom->bond_type[i][m] = -atom->bond_type[i][m];
+    
+  if (atom->avec->angles_allow)
+    for (int m = 0; m < atom->num_angle[i]; m++)
+      atom->angle_type[i][m] = -atom->angle_type[i][m];
+
+  if (atom->avec->dihedrals_allow)
+    for (int m = 0; m < atom->num_dihedral[i]; m++)
+      atom->dihedral_type[i][m] = -atom->dihedral_type[i][m];
+      
+  if (atom->avec->impropers_allow)
+    for (int m = 0; m < atom->num_improper[i]; m++)
+      atom->improper_type[i][m] = -atom->improper_type[i][m];
+}
+  
 /* ----------------------------------------------------------------------
    update the list of gas atoms
 ------------------------------------------------------------------------- */
diff --git a/src/MC/fix_gcmc.h b/src/MC/fix_gcmc.h
index 46db9ee41c..7e26d0709d 100644
--- a/src/MC/fix_gcmc.h
+++ b/src/MC/fix_gcmc.h
@@ -50,6 +50,7 @@ class FixGCMC : public Fix {
   double energy_full();
   int pick_random_gas_atom();
   tagint pick_random_gas_molecule();
+  void toggle_intramolecular(int);
   double molecule_energy(tagint);
   void update_gas_atoms_list();
   double compute_vector(int);
@@ -245,7 +246,7 @@ E: Illegal fix gcmc gas mass <= 0
 The computed mass of the designated gas molecule or atom type was less 
 than or equal to zero.
 
-E: Cannot do GCMC on atoms in atom_modify first group
+E: Cannot do gcmc on atoms in atom_modify first group
 
 This is a restriction due to the way atoms are organized in a list to
 enable the atom_modify first command.
-- 
GitLab


From 3a3462678ed8bf13d1ba38f5242ac73a67ae400a Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 26 Mar 2015 18:02:08 +0000
Subject: [PATCH 397/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13301
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/fix_ave_chunk.cpp | 16 ++++++++++------
 src/fix_ave_chunk.h   |  1 +
 src/fix_ave_time.cpp  | 39 +++++++++++++++++++++++----------------
 src/fix_ave_time.h    |  1 +
 4 files changed, 35 insertions(+), 22 deletions(-)

diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp
index 921c6863e0..2eb3f9dce1 100644
--- a/src/fix_ave_chunk.cpp
+++ b/src/fix_ave_chunk.cpp
@@ -299,7 +299,6 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
   // increment lock counter in compute chunk/atom
   // only if nrepeat > 1 or ave = RUNNING/WINDOW,
   //   so that locking spans multiple timesteps 
-  // set lock here for ave = RUN/WINDOW or in end_of_step() for nrepeat > 1
 
   int icompute = modify->find_compute(idchunk);
   if (icompute < 0)
@@ -309,10 +308,7 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
     error->all(FLERR,"Fix ave/chunk does not use chunk/atom compute");
 
   if (nrepeat > 1 || ave == RUNNING || ave == WINDOW) cchunk->lockcount++;
-  if (ave == RUNNING || ave == WINDOW) {
-    nchunk = cchunk->setup_chunks();
-    cchunk->lock(this,update->ntimestep,-1);
-  }
+  lockforever = 0;
 
   // print file comment lines
 
@@ -523,7 +519,11 @@ void FixAveChunk::end_of_step()
   // zero out arrays that accumulate over many samples, but not across epochs
   // invoke setup_chunks() to determine current nchunk
   //   re-allocate per-chunk arrays if needed
-  // invoke lock() so nchunk cannot change until Nfreq epoch is over
+  // invoke lock() in two cases:
+  //   if nrepeat > 1: so nchunk cannot change until Nfreq epoch is over,
+  //     will be unlocked on last repeat of this Nfreq
+  //   if ave = RUNNING/WINDOW and not yet locked:
+  //     set forever, will be unlocked in fix destructor
   // wrap setup_chunks in clearstep/addstep b/c it may invoke computes
   //   both nevery and nfreq are future steps, 
   //   since call below to cchunk->ichunk() 
@@ -539,6 +539,10 @@ void FixAveChunk::end_of_step()
     allocate();
     if (nrepeat > 1 && ave == ONE)
       cchunk->lock(this,ntimestep,ntimestep+(nrepeat-1)*nevery);
+    else if ((ave == RUNNING || ave == WINDOW) && !lockforever) {
+      cchunk->lock(this,update->ntimestep,-1);
+      lockforever = 1;
+    }
     for (m = 0; m < nchunk; m++) {
       count_many[m] = count_sum[m] = 0.0;
       for (i = 0; i < nvalues; i++) values_many[m][i] = 0.0;
diff --git a/src/fix_ave_chunk.h b/src/fix_ave_chunk.h
index 10f92b2e69..e7ab078674 100644
--- a/src/fix_ave_chunk.h
+++ b/src/fix_ave_chunk.h
@@ -54,6 +54,7 @@ class FixAveChunk : public Fix {
   int nchunk,maxchunk;
   char *idchunk;
   class ComputeChunkAtom *cchunk;
+  int lockforever;
 
   long filepos;
 
diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp
index b749a19425..94cbfac43d 100644
--- a/src/fix_ave_time.cpp
+++ b/src/fix_ave_time.cpp
@@ -276,9 +276,6 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
   // enable locking of row count by this fix for computes of variable length
   // only if nrepeat > 1 or ave = RUNNING/WINDOW,
   //   so that locking spans multiple timesteps 
-  // trigger lock_length here for ave = RUN/WINDOW
-  //   or in end_of_step() for nrepeat > 1,
-  //   so that row count = number of chunks is set
 
   if (any_variable_length && 
       (nrepeat > 1 || ave == RUNNING || ave == WINDOW)) {
@@ -286,11 +283,8 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
       if (varlen[i]) {
         int icompute = modify->find_compute(ids[i]);
         modify->compute[icompute]->lock_enable();
-        if (ave == RUNNING || ave == WINDOW) {
-          modify->compute[icompute]->lock_length();
-          modify->compute[icompute]->lock(this,update->ntimestep,-1);
-        }
       }
+    lockforever = 0;
   }
     
   // print file comment lines
@@ -435,7 +429,8 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
   }
 
   // initializations
-  // set vector_total/array_total to zero since it accumulates
+  // set vector_total to zero since it accumulates
+  // array_total already zeroed in allocate_arrays
 
   irepeat = 0;
   iwindow = window_limit = 0;
@@ -443,9 +438,6 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
 
   if (mode == SCALAR)
     for (int i = 0; i < nvalues; i++) vector_total[i] = 0.0;
-  else
-    for (int i = 0; i < nrows; i++)
-      for (int j = 0; j < nvalues; j++) array_total[i][j] = 0.0;
 
   // nvalid = next step on which end_of_step does something
   // add nvalid to all computes that store invocation times
@@ -718,16 +710,16 @@ void FixAveTime::invoke_vector(bigint ntimestep)
   // zero out arrays that accumulate over many samples, but not across epochs
   // invoke setup_chunks() to determine current nchunk
   //   re-allocate per-chunk arrays if needed
-  // then invoke lock() so nchunk cannot change until Nfreq epoch is over
-  //   use final arg = -1 for infinite-time window
+  // invoke lock() in two cases:
+  //   if nrepeat > 1: so nchunk cannot change until Nfreq epoch is over,
+  //     will be unlocked on last repeat of this Nfreq
+  //   if ave = RUNNING/WINDOW and not yet locked:
+  //     set forever, will be unlocked in fix destructor
   // wrap setup_chunks in clearstep/addstep b/c it may invoke computes
   //   both nevery and nfreq are future steps, 
   //   since call below to cchunk->ichunk() 
   //     does not re-invoke internal cchunk compute on this same step
 
-  // first sample within single Nfreq epoch
-  // zero if first step
-
   if (irepeat == 0) {
     if (any_variable_length) {
       modify->clearstep_compute();
@@ -743,13 +735,19 @@ void FixAveTime::invoke_vector(bigint ntimestep)
       }
 
       bigint ntimestep = update->ntimestep;
+      int lockforever_flag = 0;
       for (i = 0; i < nvalues; i++) {
         if (!varlen[i]) continue;
         if (nrepeat > 1 && ave == ONE) {
           Compute *compute = modify->compute[value2index[i]];
           compute->lock(this,ntimestep,ntimestep+(nrepeat-1)*nevery);
+        } else if ((ave == RUNNING || ave == WINDOW) && !lockforever) {
+          Compute *compute = modify->compute[value2index[i]];
+          compute->lock(this,update->ntimestep,-1);
+          lockforever_flag = 1;
         }
       }
+      if (lockforever_flag) lockforever = 1;
     }
 
     for (i = 0; i < nrows; i++)
@@ -894,6 +892,10 @@ void FixAveTime::invoke_vector(bigint ntimestep)
       fprintf(fp,"\n");
     }
     fflush(fp);
+    if (overwrite) {
+      long fileend = ftell(fp);
+      ftruncate(fileno(fp),fileend);
+    }
   }
 }
 
@@ -1107,6 +1109,11 @@ void FixAveTime::allocate_arrays()
     memory->destroy(array_list);
     memory->create(array_list,nwindow,nrows,nvalues,"ave/time:array_list");
   }
+
+  // reinitialize regrown array_total since it accumulates
+
+  for (int i = 0; i < nrows; i++)
+    for (int j = 0; j < nvalues; j++) array_total[i][j] = 0.0;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/fix_ave_time.h b/src/fix_ave_time.h
index 1def0dc711..9b21ce21f9 100644
--- a/src/fix_ave_time.h
+++ b/src/fix_ave_time.h
@@ -48,6 +48,7 @@ class FixAveTime : public Fix {
   int nrows;
   int any_variable_length;
   int all_variable_length;
+  int lockforever;
 
   int ave,nwindow,startstep,mode;
   int noff,overwrite;
-- 
GitLab


From 7ba8d96ddb2d464b7610051a23084af921f6f9ad Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 27 Mar 2015 13:37:06 +0000
Subject: [PATCH 398/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13302
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/fix_balance.html | 2 +-
 doc/fix_balance.txt  | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/doc/fix_balance.html b/doc/fix_balance.html
index 22543741c9..3d84dede62 100644
--- a/doc/fix_balance.html
+++ b/doc/fix_balance.html
@@ -203,7 +203,7 @@ tallied.  If the counts do not match the target value for the plane,
 the position of the cut is adjusted based on the local density.  The
 low and high bounds are adjusted on each iteration, using new count
 information, so that they become closer together over time.  Thus as
-the recustion progresses, the count of particles on either side of the
+the recursion progresses, the count of particles on either side of the
 plane gets closer to the target value.
 </P>
 <P>The density-dependent part of this algorithm is often an advantage
diff --git a/doc/fix_balance.txt b/doc/fix_balance.txt
index 6c214a2041..7b6f523048 100644
--- a/doc/fix_balance.txt
+++ b/doc/fix_balance.txt
@@ -191,7 +191,7 @@ tallied.  If the counts do not match the target value for the plane,
 the position of the cut is adjusted based on the local density.  The
 low and high bounds are adjusted on each iteration, using new count
 information, so that they become closer together over time.  Thus as
-the recustion progresses, the count of particles on either side of the
+the recursion progresses, the count of particles on either side of the
 plane gets closer to the target value.
 
 The density-dependent part of this algorithm is often an advantage
-- 
GitLab


From d72fcf5acca3b8dd94017e4986e4fe42abc91d4c Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 27 Mar 2015 13:41:29 +0000
Subject: [PATCH 399/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13303
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/CLASS2/pair_lj_class2.cpp               | 26 +++++++-------
 src/CLASS2/pair_lj_class2.h                 |  6 ++--
 src/CLASS2/pair_lj_class2_coul_cut.cpp      | 32 +++++++++--------
 src/CLASS2/pair_lj_class2_coul_cut.h        |  8 ++---
 src/CLASS2/pair_lj_class2_coul_long.cpp     | 28 ++++++++-------
 src/CLASS2/pair_lj_class2_coul_long.h       |  8 ++---
 src/KOKKOS/pair_kokkos.h                    |  4 +--
 src/KSPACE/pair_buck_coul_long.cpp          | 30 ++++++++--------
 src/KSPACE/pair_buck_coul_long.h            |  2 +-
 src/KSPACE/pair_coul_long.cpp               | 12 ++++---
 src/KSPACE/pair_coul_long.h                 |  4 +--
 src/KSPACE/pair_lj_charmm_coul_long.cpp     | 38 ++++++++++++---------
 src/KSPACE/pair_lj_charmm_coul_long.h       |  8 ++---
 src/MOLECULE/pair_lj_charmm_coul_charmm.cpp |  4 ++-
 src/MOLECULE/pair_lj_charmm_coul_charmm.h   |  8 ++---
 src/pair_buck_coul_cut.cpp                  |  2 +-
 src/pair_buck_coul_cut.h                    |  2 +-
 src/pair_lj_cut_coul_dsf.cpp                | 28 ++++++++-------
 src/pair_lj_cut_coul_dsf.h                  |  6 ++--
 src/pair_lj_expand.cpp                      |  4 ++-
 src/pair_lj_expand.h                        |  6 ++--
 src/pair_lj_gromacs.cpp                     |  4 ++-
 src/pair_lj_gromacs.h                       |  4 +--
 src/pair_lj_gromacs_coul_gromacs.cpp        |  4 ++-
 src/pair_lj_gromacs_coul_gromacs.h          |  6 ++--
 25 files changed, 154 insertions(+), 130 deletions(-)

diff --git a/src/CLASS2/pair_lj_class2.cpp b/src/CLASS2/pair_lj_class2.cpp
index 90f5881ffd..9ae9613a74 100644
--- a/src/CLASS2/pair_lj_class2.cpp
+++ b/src/CLASS2/pair_lj_class2.cpp
@@ -37,18 +37,20 @@ PairLJClass2::PairLJClass2(LAMMPS *lmp) : Pair(lmp)
 
 PairLJClass2::~PairLJClass2()
 {
-  if (allocated) {
-    memory->destroy(setflag);
-    memory->destroy(cutsq);
-
-    memory->destroy(cut);
-    memory->destroy(epsilon);
-    memory->destroy(sigma);
-    memory->destroy(lj1);
-    memory->destroy(lj2);
-    memory->destroy(lj3);
-    memory->destroy(lj4);
-    memory->destroy(offset);
+  if (!copymode) {
+    if (allocated) {
+      memory->destroy(setflag);
+      memory->destroy(cutsq);
+
+      memory->destroy(cut);
+      memory->destroy(epsilon);
+      memory->destroy(sigma);
+      memory->destroy(lj1);
+      memory->destroy(lj2);
+      memory->destroy(lj3);
+      memory->destroy(lj4);
+      memory->destroy(offset);
+    }
   }
 }
 
diff --git a/src/CLASS2/pair_lj_class2.h b/src/CLASS2/pair_lj_class2.h
index b6b604cbca..4a89ce2a3f 100644
--- a/src/CLASS2/pair_lj_class2.h
+++ b/src/CLASS2/pair_lj_class2.h
@@ -29,9 +29,9 @@ class PairLJClass2 : public Pair {
   PairLJClass2(class LAMMPS *);
   virtual ~PairLJClass2();
   virtual void compute(int, int);
-  void settings(int, char **);
+  virtual void settings(int, char **);
   void coeff(int, char **);
-  double init_one(int, int);
+  virtual double init_one(int, int);
   void write_restart(FILE *);
   void read_restart(FILE *);
   void write_restart_settings(FILE *);
@@ -46,7 +46,7 @@ class PairLJClass2 : public Pair {
   double **epsilon,**sigma;
   double **lj1,**lj2,**lj3,**lj4,**offset;
 
-  void allocate();
+  virtual void allocate();
 };
 
 }
diff --git a/src/CLASS2/pair_lj_class2_coul_cut.cpp b/src/CLASS2/pair_lj_class2_coul_cut.cpp
index 7f851fd239..23f4d36141 100644
--- a/src/CLASS2/pair_lj_class2_coul_cut.cpp
+++ b/src/CLASS2/pair_lj_class2_coul_cut.cpp
@@ -38,21 +38,23 @@ PairLJClass2CoulCut::PairLJClass2CoulCut(LAMMPS *lmp) : Pair(lmp)
 
 PairLJClass2CoulCut::~PairLJClass2CoulCut()
 {
-  if (allocated) {
-    memory->destroy(setflag);
-    memory->destroy(cutsq);
-
-    memory->destroy(cut_lj);
-    memory->destroy(cut_ljsq);
-    memory->destroy(cut_coul);
-    memory->destroy(cut_coulsq);
-    memory->destroy(epsilon);
-    memory->destroy(sigma);
-    memory->destroy(lj1);
-    memory->destroy(lj2);
-    memory->destroy(lj3);
-    memory->destroy(lj4);
-    memory->destroy(offset);
+  if (!copymode) {
+    if (allocated) {
+      memory->destroy(setflag);
+      memory->destroy(cutsq);
+
+      memory->destroy(cut_lj);
+      memory->destroy(cut_ljsq);
+      memory->destroy(cut_coul);
+      memory->destroy(cut_coulsq);
+      memory->destroy(epsilon);
+      memory->destroy(sigma);
+      memory->destroy(lj1);
+      memory->destroy(lj2);
+      memory->destroy(lj3);
+      memory->destroy(lj4);
+      memory->destroy(offset);
+    }
   }
 }
 
diff --git a/src/CLASS2/pair_lj_class2_coul_cut.h b/src/CLASS2/pair_lj_class2_coul_cut.h
index cea218f759..9b9c654ec6 100644
--- a/src/CLASS2/pair_lj_class2_coul_cut.h
+++ b/src/CLASS2/pair_lj_class2_coul_cut.h
@@ -29,10 +29,10 @@ class PairLJClass2CoulCut : public Pair {
   PairLJClass2CoulCut(class LAMMPS *);
   virtual ~PairLJClass2CoulCut();
   virtual void compute(int, int);
-  void settings(int, char **);
+  virtual void settings(int, char **);
   void coeff(int, char **);
-  void init_style();
-  double init_one(int, int);
+  virtual void init_style();
+  virtual double init_one(int, int);
   void write_restart(FILE *);
   void read_restart(FILE *);
   void write_restart_settings(FILE *);
@@ -48,7 +48,7 @@ class PairLJClass2CoulCut : public Pair {
   double **epsilon,**sigma;
   double **lj1,**lj2,**lj3,**lj4,**offset;
 
-  void allocate();
+  virtual void allocate();
 };
 
 }
diff --git a/src/CLASS2/pair_lj_class2_coul_long.cpp b/src/CLASS2/pair_lj_class2_coul_long.cpp
index 2460515b98..7801e1687f 100644
--- a/src/CLASS2/pair_lj_class2_coul_long.cpp
+++ b/src/CLASS2/pair_lj_class2_coul_long.cpp
@@ -50,19 +50,21 @@ PairLJClass2CoulLong::PairLJClass2CoulLong(LAMMPS *lmp) : Pair(lmp)
 
 PairLJClass2CoulLong::~PairLJClass2CoulLong()
 {
-  if (allocated) {
-    memory->destroy(setflag);
-    memory->destroy(cutsq);
-
-    memory->destroy(cut_lj);
-    memory->destroy(cut_ljsq);
-    memory->destroy(epsilon);
-    memory->destroy(sigma);
-    memory->destroy(lj1);
-    memory->destroy(lj2);
-    memory->destroy(lj3);
-    memory->destroy(lj4);
-    memory->destroy(offset);
+  if (!copymode) {
+    if (allocated) {
+      memory->destroy(setflag);
+      memory->destroy(cutsq);
+
+      memory->destroy(cut_lj);
+      memory->destroy(cut_ljsq);
+      memory->destroy(epsilon);
+      memory->destroy(sigma);
+      memory->destroy(lj1);
+      memory->destroy(lj2);
+      memory->destroy(lj3);
+      memory->destroy(lj4);
+      memory->destroy(offset);
+    }
   }
 }
 
diff --git a/src/CLASS2/pair_lj_class2_coul_long.h b/src/CLASS2/pair_lj_class2_coul_long.h
index 829c4f23e0..202aaaaa43 100644
--- a/src/CLASS2/pair_lj_class2_coul_long.h
+++ b/src/CLASS2/pair_lj_class2_coul_long.h
@@ -29,10 +29,10 @@ class PairLJClass2CoulLong : public Pair {
   PairLJClass2CoulLong(class LAMMPS *);
   virtual ~PairLJClass2CoulLong();
   virtual void compute(int, int);
-  void settings(int, char **);
+  virtual void settings(int, char **);
   void coeff(int, char **);
-  void init_style();
-  double init_one(int, int);
+  virtual void init_style();
+  virtual double init_one(int, int);
   void write_restart(FILE *);
   void read_restart(FILE *);
   void write_restart_settings(FILE *);
@@ -50,7 +50,7 @@ class PairLJClass2CoulLong : public Pair {
   double **lj1,**lj2,**lj3,**lj4,**offset;
   double g_ewald;
 
-  void allocate();
+  virtual void allocate();
 };
 
 }
diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h
index 288f338c17..f3bef77b86 100644
--- a/src/KOKKOS/pair_kokkos.h
+++ b/src/KOKKOS/pair_kokkos.h
@@ -621,7 +621,7 @@ EV_FLOAT pair_compute_neighlist (PairStyle* fpair, typename Kokkos::Impl::enable
   EV_FLOAT ev;
   (void) fpair;
   (void) list;
-  printf("ERROR: calling pair_compute with invalid neighbor list style: requested %i  available %i",NEIGHFLAG,PairStyle::EnabledNeighFlags);
+  printf("ERROR: calling pair_compute with invalid neighbor list style: requested %i  available %i \n",NEIGHFLAG,PairStyle::EnabledNeighFlags);
   return ev;
 }
 
@@ -630,7 +630,7 @@ EV_FLOAT pair_compute_fullcluster (PairStyle* fpair, typename Kokkos::Impl::enab
   EV_FLOAT ev;
   (void) fpair;
   (void) list;
-  printf("ERROR: calling pair_compute with invalid neighbor list style: requested %i  available %i",FULLCLUSTER,PairStyle::EnabledNeighFlags);
+  printf("ERROR: calling pair_compute with invalid neighbor list style: requested %i  available %i \n",FULLCLUSTER,PairStyle::EnabledNeighFlags);
   return ev;
 }
 
diff --git a/src/KSPACE/pair_buck_coul_long.cpp b/src/KSPACE/pair_buck_coul_long.cpp
index 7db7211908..08d3ebf3d7 100644
--- a/src/KSPACE/pair_buck_coul_long.cpp
+++ b/src/KSPACE/pair_buck_coul_long.cpp
@@ -50,21 +50,23 @@ PairBuckCoulLong::PairBuckCoulLong(LAMMPS *lmp) : Pair(lmp)
 
 PairBuckCoulLong::~PairBuckCoulLong()
 {
-  if (allocated) {
-    memory->destroy(setflag);
-    memory->destroy(cutsq);
-
-    memory->destroy(cut_lj);
-    memory->destroy(cut_ljsq);
-    memory->destroy(a);
-    memory->destroy(rho);
-    memory->destroy(c);
-    memory->destroy(rhoinv);
-    memory->destroy(buck1);
-    memory->destroy(buck2);
-    memory->destroy(offset);
+  if (!copymode) {
+    if (allocated) {
+      memory->destroy(setflag);
+      memory->destroy(cutsq);
+
+      memory->destroy(cut_lj);
+      memory->destroy(cut_ljsq);
+      memory->destroy(a);
+      memory->destroy(rho);
+      memory->destroy(c);
+      memory->destroy(rhoinv);
+      memory->destroy(buck1);
+      memory->destroy(buck2);
+      memory->destroy(offset);
+    }
+    if (ftable) free_tables();
   }
-  if (ftable) free_tables();
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/KSPACE/pair_buck_coul_long.h b/src/KSPACE/pair_buck_coul_long.h
index 48bd707941..c19c2d8a5a 100644
--- a/src/KSPACE/pair_buck_coul_long.h
+++ b/src/KSPACE/pair_buck_coul_long.h
@@ -52,7 +52,7 @@ class PairBuckCoulLong : public Pair {
   double *cut_respa;
   double g_ewald;
 
-  void allocate();
+  virtual void allocate();
 };
 
 }
diff --git a/src/KSPACE/pair_coul_long.cpp b/src/KSPACE/pair_coul_long.cpp
index 84c4854deb..8d9347be7b 100644
--- a/src/KSPACE/pair_coul_long.cpp
+++ b/src/KSPACE/pair_coul_long.cpp
@@ -55,13 +55,15 @@ PairCoulLong::PairCoulLong(LAMMPS *lmp) : Pair(lmp)
 
 PairCoulLong::~PairCoulLong()
 {
-  if (allocated) {
-    memory->destroy(setflag);
-    memory->destroy(cutsq);
+  if (!copymode) {
+    if (allocated) {
+      memory->destroy(setflag);
+      memory->destroy(cutsq);
 
-    memory->destroy(scale);
+      memory->destroy(scale);
+    }
+    if (ftable) free_tables();
   }
-  if (ftable) free_tables();
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/KSPACE/pair_coul_long.h b/src/KSPACE/pair_coul_long.h
index 0629dfedaa..a231127381 100644
--- a/src/KSPACE/pair_coul_long.h
+++ b/src/KSPACE/pair_coul_long.h
@@ -32,7 +32,7 @@ class PairCoulLong : public Pair {
   virtual void settings(int, char **);
   void coeff(int, char **);
   virtual void init_style();
-  double init_one(int, int);
+  virtual double init_one(int, int);
   void write_restart(FILE *);
   void read_restart(FILE *);
   virtual void write_restart_settings(FILE *);
@@ -46,7 +46,7 @@ class PairCoulLong : public Pair {
   double g_ewald;
   double **scale;
 
-  void allocate();
+  virtual void allocate();
 };
 
 }
diff --git a/src/KSPACE/pair_lj_charmm_coul_long.cpp b/src/KSPACE/pair_lj_charmm_coul_long.cpp
index a92d175cc2..1fbacdee77 100644
--- a/src/KSPACE/pair_lj_charmm_coul_long.cpp
+++ b/src/KSPACE/pair_lj_charmm_coul_long.cpp
@@ -59,24 +59,27 @@ PairLJCharmmCoulLong::PairLJCharmmCoulLong(LAMMPS *lmp) : Pair(lmp)
 
 PairLJCharmmCoulLong::~PairLJCharmmCoulLong()
 {
-  if (allocated) {
-    memory->destroy(setflag);
-    memory->destroy(cutsq);
-
-    memory->destroy(epsilon);
-    memory->destroy(sigma);
-    memory->destroy(eps14);
-    memory->destroy(sigma14);
-    memory->destroy(lj1);
-    memory->destroy(lj2);
-    memory->destroy(lj3);
-    memory->destroy(lj4);
-    memory->destroy(lj14_1);
-    memory->destroy(lj14_2);
-    memory->destroy(lj14_3);
-    memory->destroy(lj14_4);
+  if (!copymode) {
+    if (allocated) {
+      memory->destroy(setflag);
+      memory->destroy(cutsq);
+
+      memory->destroy(epsilon);
+      memory->destroy(sigma);
+      memory->destroy(eps14);
+      memory->destroy(sigma14);
+      memory->destroy(lj1);
+      memory->destroy(lj2);
+      memory->destroy(lj3);
+      memory->destroy(lj4);
+      memory->destroy(lj14_1);
+      memory->destroy(lj14_2);
+      memory->destroy(lj14_3);
+      memory->destroy(lj14_4);
+      memory->destroy(offset);
+    }
+    if (ftable) free_tables();
   }
-  if (ftable) free_tables();
 }
 
 /* ---------------------------------------------------------------------- */
@@ -643,6 +646,7 @@ void PairLJCharmmCoulLong::allocate()
   memory->create(lj14_2,n+1,n+1,"pair:lj14_2");
   memory->create(lj14_3,n+1,n+1,"pair:lj14_3");
   memory->create(lj14_4,n+1,n+1,"pair:lj14_4");
+  memory->create(offset,n+1,n+1,"pair:offset");
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KSPACE/pair_lj_charmm_coul_long.h b/src/KSPACE/pair_lj_charmm_coul_long.h
index 09cf57fffd..8e2c049088 100644
--- a/src/KSPACE/pair_lj_charmm_coul_long.h
+++ b/src/KSPACE/pair_lj_charmm_coul_long.h
@@ -30,11 +30,11 @@ class PairLJCharmmCoulLong : public Pair {
   virtual ~PairLJCharmmCoulLong();
 
   virtual void compute(int, int);
-  void settings(int, char **);
+  virtual void settings(int, char **);
   void coeff(int, char **);
-  void init_style();
+  virtual void init_style();
   void init_list(int, class NeighList *);
-  double init_one(int, int);
+  virtual double init_one(int, int);
   void write_restart(FILE *);
   void read_restart(FILE *);
   void write_restart_settings(FILE *);
@@ -61,7 +61,7 @@ class PairLJCharmmCoulLong : public Pair {
   double *cut_respa;
   double g_ewald;
 
-  void allocate();
+  virtual void allocate();
 };
 
 }
diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp b/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp
index 430b805f0f..89f4350335 100644
--- a/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp
+++ b/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp
@@ -43,7 +43,8 @@ PairLJCharmmCoulCharmm::PairLJCharmmCoulCharmm(LAMMPS *lmp) : Pair(lmp)
 
 PairLJCharmmCoulCharmm::~PairLJCharmmCoulCharmm()
 {
-  if (allocated) {
+  if (!copymode) {
+   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
 
@@ -59,6 +60,7 @@ PairLJCharmmCoulCharmm::~PairLJCharmmCoulCharmm()
     memory->destroy(lj14_2);
     memory->destroy(lj14_3);
     memory->destroy(lj14_4);
+   }
   }
 }
 
diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm.h b/src/MOLECULE/pair_lj_charmm_coul_charmm.h
index 3f59953b93..1c4ef00fc5 100644
--- a/src/MOLECULE/pair_lj_charmm_coul_charmm.h
+++ b/src/MOLECULE/pair_lj_charmm_coul_charmm.h
@@ -29,10 +29,10 @@ class PairLJCharmmCoulCharmm : public Pair {
   PairLJCharmmCoulCharmm(class LAMMPS *);
   virtual ~PairLJCharmmCoulCharmm();
   virtual void compute(int, int);
-  void settings(int, char **);
+  virtual void settings(int, char **);
   void coeff(int, char **);
-  void init_style();
-  double init_one(int, int);
+  virtual void init_style();
+  virtual double init_one(int, int);
   void write_restart(FILE *);
   void read_restart(FILE *);
   void write_restart_settings(FILE *);
@@ -51,7 +51,7 @@ class PairLJCharmmCoulCharmm : public Pair {
   double **lj1,**lj2,**lj3,**lj4;
   double **lj14_1,**lj14_2,**lj14_3,**lj14_4;
 
-  void allocate();
+  virtual void allocate();
 };
 
 }
diff --git a/src/pair_buck_coul_cut.cpp b/src/pair_buck_coul_cut.cpp
index 0faf6a6f42..1021bd1e4d 100644
--- a/src/pair_buck_coul_cut.cpp
+++ b/src/pair_buck_coul_cut.cpp
@@ -42,7 +42,7 @@ PairBuckCoulCut::PairBuckCoulCut(LAMMPS *lmp) : Pair(lmp)
 
 PairBuckCoulCut::~PairBuckCoulCut()
 {
-  if (allocated) {
+  if (!copymode) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
 
diff --git a/src/pair_buck_coul_cut.h b/src/pair_buck_coul_cut.h
index cefcc0a701..b400ca3152 100644
--- a/src/pair_buck_coul_cut.h
+++ b/src/pair_buck_coul_cut.h
@@ -48,7 +48,7 @@ class PairBuckCoulCut : public Pair {
   double **a,**rho,**c;
   double **rhoinv,**buck1,**buck2,**offset;
 
-  void allocate();
+  virtual void allocate();
 };
 
 }
diff --git a/src/pair_lj_cut_coul_dsf.cpp b/src/pair_lj_cut_coul_dsf.cpp
index 4d3cbd9a45..0cebb4a845 100644
--- a/src/pair_lj_cut_coul_dsf.cpp
+++ b/src/pair_lj_cut_coul_dsf.cpp
@@ -52,19 +52,21 @@ PairLJCutCoulDSF::PairLJCutCoulDSF(LAMMPS *lmp) : Pair(lmp)
 
 PairLJCutCoulDSF::~PairLJCutCoulDSF()
 {
-  if (allocated) {
-    memory->destroy(setflag);
-    memory->destroy(cutsq);
-
-    memory->destroy(cut_lj);
-    memory->destroy(cut_ljsq);
-    memory->destroy(epsilon);
-    memory->destroy(sigma);
-    memory->destroy(lj1);
-    memory->destroy(lj2);
-    memory->destroy(lj3);
-    memory->destroy(lj4);
-    memory->destroy(offset);
+  if (!copymode) {
+    if (allocated) {
+      memory->destroy(setflag);
+      memory->destroy(cutsq);
+
+      memory->destroy(cut_lj);
+      memory->destroy(cut_ljsq);
+      memory->destroy(epsilon);
+      memory->destroy(sigma);
+      memory->destroy(lj1);
+      memory->destroy(lj2);
+      memory->destroy(lj3);
+      memory->destroy(lj4);
+      memory->destroy(offset);
+    }
   }
 }
 
diff --git a/src/pair_lj_cut_coul_dsf.h b/src/pair_lj_cut_coul_dsf.h
index 7cbc2ad4ff..5a0a6b553d 100644
--- a/src/pair_lj_cut_coul_dsf.h
+++ b/src/pair_lj_cut_coul_dsf.h
@@ -31,8 +31,8 @@ class PairLJCutCoulDSF : public Pair {
   void compute(int, int);
   void settings(int, char **);
   void coeff(int, char **);
-  void init_style();
-  double init_one(int, int);
+  virtual void init_style();
+  virtual double init_one(int, int);
   void write_restart(FILE *);
   void read_restart(FILE *);
   void write_restart_settings(FILE *);
@@ -50,7 +50,7 @@ class PairLJCutCoulDSF : public Pair {
   double alpha;
   double f_shift,e_shift;
   
-  void allocate();
+  virtual void allocate();
 };
 
 }
diff --git a/src/pair_lj_expand.cpp b/src/pair_lj_expand.cpp
index 02e148fe4e..0085a4acd5 100644
--- a/src/pair_lj_expand.cpp
+++ b/src/pair_lj_expand.cpp
@@ -38,7 +38,8 @@ PairLJExpand::PairLJExpand(LAMMPS *lmp) : Pair(lmp)
 
 PairLJExpand::~PairLJExpand()
 {
-  if (allocated) {
+  if (!copymode) {
+   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
 
@@ -51,6 +52,7 @@ PairLJExpand::~PairLJExpand()
     memory->destroy(lj3);
     memory->destroy(lj4);
     memory->destroy(offset);
+   }
   }
 }
 
diff --git a/src/pair_lj_expand.h b/src/pair_lj_expand.h
index 05ef3d26e9..3a32716003 100644
--- a/src/pair_lj_expand.h
+++ b/src/pair_lj_expand.h
@@ -30,9 +30,9 @@ class PairLJExpand : public Pair {
   virtual ~PairLJExpand();
 
   virtual void compute(int, int);
-  void settings(int, char **);
+  virtual void settings(int, char **);
   void coeff(int, char **);
-  double init_one(int, int);
+  virtual double init_one(int, int);
   void write_restart(FILE *);
   void read_restart(FILE *);
   void write_restart_settings(FILE *);
@@ -48,7 +48,7 @@ class PairLJExpand : public Pair {
   double **epsilon,**sigma,**shift;
   double **lj1,**lj2,**lj3,**lj4,**offset;
 
-  void allocate();
+  virtual void allocate();
 };
 
 }
diff --git a/src/pair_lj_gromacs.cpp b/src/pair_lj_gromacs.cpp
index 5b4bb35089..d81be7e83d 100644
--- a/src/pair_lj_gromacs.cpp
+++ b/src/pair_lj_gromacs.cpp
@@ -41,7 +41,8 @@ PairLJGromacs::PairLJGromacs(LAMMPS *lmp) : Pair(lmp)
 
 PairLJGromacs::~PairLJGromacs()
 {
-  if (allocated) {
+  if (!copymode) {
+   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
 
@@ -59,6 +60,7 @@ PairLJGromacs::~PairLJGromacs()
     memory->destroy(ljsw3);
     memory->destroy(ljsw4);
     memory->destroy(ljsw5);
+   }
   }
 }
 
diff --git a/src/pair_lj_gromacs.h b/src/pair_lj_gromacs.h
index f02db18c03..c58de220f8 100644
--- a/src/pair_lj_gromacs.h
+++ b/src/pair_lj_gromacs.h
@@ -31,7 +31,7 @@ class PairLJGromacs : public Pair {
   virtual void compute(int, int);
   virtual void settings(int, char **);
   void coeff(int, char **);
-  double init_one(int, int);
+  virtual double init_one(int, int);
   void write_restart(FILE *);
   void read_restart(FILE *);
   virtual void write_restart_settings(FILE *);
@@ -47,7 +47,7 @@ class PairLJGromacs : public Pair {
   double **lj1,**lj2,**lj3,**lj4;
   double **ljsw1,**ljsw2,**ljsw3,**ljsw4,**ljsw5;
 
-  void allocate();
+  virtual void allocate();
 };
 
 }
diff --git a/src/pair_lj_gromacs_coul_gromacs.cpp b/src/pair_lj_gromacs_coul_gromacs.cpp
index 5a78c4e140..bd9bb56c7e 100644
--- a/src/pair_lj_gromacs_coul_gromacs.cpp
+++ b/src/pair_lj_gromacs_coul_gromacs.cpp
@@ -41,7 +41,8 @@ PairLJGromacsCoulGromacs::PairLJGromacsCoulGromacs(LAMMPS *lmp) : Pair(lmp)
 
 PairLJGromacsCoulGromacs::~PairLJGromacsCoulGromacs()
 {
-  if (allocated) {
+  if (!copymode) {
+   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
 
@@ -56,6 +57,7 @@ PairLJGromacsCoulGromacs::~PairLJGromacsCoulGromacs()
     memory->destroy(ljsw3);
     memory->destroy(ljsw4);
     memory->destroy(ljsw5);
+   }
   }
 }
 
diff --git a/src/pair_lj_gromacs_coul_gromacs.h b/src/pair_lj_gromacs_coul_gromacs.h
index 378a51a98c..85b3051b25 100644
--- a/src/pair_lj_gromacs_coul_gromacs.h
+++ b/src/pair_lj_gromacs_coul_gromacs.h
@@ -31,8 +31,8 @@ class PairLJGromacsCoulGromacs : public Pair {
   virtual void compute(int, int);
   virtual void settings(int, char **);
   void coeff(int, char **);
-  void init_style();
-  double init_one(int, int);
+  virtual void init_style();
+  virtual double init_one(int, int);
   void write_restart(FILE *);
   void read_restart(FILE *);
   virtual void write_restart_settings(FILE *);
@@ -49,7 +49,7 @@ class PairLJGromacsCoulGromacs : public Pair {
   double **ljsw1,**ljsw2,**ljsw3,**ljsw4,**ljsw5;
   double coulsw1,coulsw2,coulsw3,coulsw4,coulsw5;
 
-  void allocate();
+  virtual void allocate();
 };
 
 }
-- 
GitLab


From 185b8197d5cc32d28bfe80c7d2ccd87db49dddf0 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 27 Mar 2015 13:48:30 +0000
Subject: [PATCH 400/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13304
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/KOKKOS/Install.sh | 34 ++++++++++++++++++++++++++++++++--
 1 file changed, 32 insertions(+), 2 deletions(-)

diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh
index 91dd935da6..c28f68280e 100644
--- a/src/KOKKOS/Install.sh
+++ b/src/KOKKOS/Install.sh
@@ -81,23 +81,53 @@ action neigh_list_kokkos.cpp
 action neigh_list_kokkos.h
 action neighbor_kokkos.cpp
 action neighbor_kokkos.h
+action pair_buck_coul_cut_kokkos.cpp
+action pair_buck_coul_cut_kokkos.h
+action pair_buck_coul_long_kokkos.cpp
+action pair_buck_coul_long_kokkos.h
 action pair_buck_kokkos.cpp
 action pair_buck_kokkos.h
 action pair_coul_cut_kokkos.cpp
 action pair_coul_cut_kokkos.h
+action pair_coul_debye_kokkos.cpp
+action pair_coul_debye_kokkos.h
 action pair_coul_dsf_kokkos.cpp
 action pair_coul_dsf_kokkos.h
+action pair_coul_long_kokkos.cpp
+action pair_coul_long_kokkos.h
 action pair_coul_wolf_kokkos.cpp
 action pair_coul_wolf_kokkos.h
 action pair_eam_kokkos.cpp pair_eam.cpp
 action pair_eam_kokkos.h pair_eam.h
 action pair_kokkos.h
+action pair_lj_charmm_coul_charmm_implicit_kokkos.cpp pair_lj_charmm_coul_charmm_implicit.cpp
+action pair_lj_charmm_coul_charmm_implicit_kokkos.h pair_lj_charmm_coul_charmm_implicit.h
+action pair_lj_charmm_coul_charmm_kokkos.cpp pair_lj_charmm_coul_charmm.cpp
+action pair_lj_charmm_coul_charmm_kokkos.h pair_lj_charmm_coul_charmm.h
+action pair_lj_charmm_coul_long_kokkos.cpp pair_lj_charmm_coul_long.cpp
+action pair_lj_charmm_coul_long_kokkos.h pair_lj_charmm_coul_long.h
+action pair_lj_class2_coul_cut_kokkos.cpp pair_lj_class2_coul_cut.cpp
+action pair_lj_class2_coul_cut_kokkos.h pair_lj_class2_coul_cut.h
+action pair_lj_class2_coul_long_kokkos.cpp pair_lj_class2_coul_long.cpp
+action pair_lj_class2_coul_long_kokkos.h pair_lj_class2_coul_long.h
+action pair_lj_class2_kokkos.cpp pair_lj_class2.cpp
+action pair_lj_class2_kokkos.h pair_lj_class2.h
 action pair_lj_cut_coul_cut_kokkos.cpp
 action pair_lj_cut_coul_cut_kokkos.h
-action pair_lj_cut_coul_long_kokkos.cpp pair_lj_cut_coul_long.cpp
-action pair_lj_cut_coul_long_kokkos.h pair_lj_cut_coul_long.h
+action pair_lj_cut_coul_debye_kokkos.cpp
+action pair_lj_cut_coul_debye_kokkos.h
+action pair_lj_cut_coul_dsf_kokkos.cpp
+action pair_lj_cut_coul_dsf_kokkos.h
+action pair_lj_cut_coul_long_kokkos.cpp pair_lj_cut_coul_long.cpp pair_lj_cut_coul_long_kokkos.cpp pair_lj_cut_co.cpp
+action pair_lj_cut_coul_long_kokkos.h pair_lj_cut_coul_long.h pair_lj_cut_coul_long_kokkos.h pair_lj_cut_co.h
 action pair_lj_cut_kokkos.cpp
 action pair_lj_cut_kokkos.h
+action pair_lj_expand_kokkos.cpp
+action pair_lj_expand_kokkos.h
+action pair_lj_gromacs_coul_gromacs_kokkos.cp
+action pair_lj_gromacs_coul_gromacs_kokkos.h
+action pair_lj_gromacs_kokkos.cpp
+action pair_lj_gromacs_kokkos.h
 action pair_table_kokkos.cpp
 action pair_table_kokkos.h
 action verlet_kokkos.cpp
-- 
GitLab


From f1acd4762f16f736916e0b7de991af54cda69cb5 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 27 Mar 2015 13:48:47 +0000
Subject: [PATCH 401/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13305
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/KOKKOS/pair_buck_coul_cut_kokkos.cpp      | 373 ++++++++++++
 src/KOKKOS/pair_buck_coul_cut_kokkos.h        | 134 +++++
 src/KOKKOS/pair_buck_coul_long_kokkos.cpp     | 517 +++++++++++++++++
 src/KOKKOS/pair_buck_coul_long_kokkos.h       | 150 +++++
 src/KOKKOS/pair_coul_debye_kokkos.cpp         | 313 ++++++++++
 src/KOKKOS/pair_coul_debye_kokkos.h           | 135 +++++
 src/KOKKOS/pair_coul_long_kokkos.cpp          | 456 +++++++++++++++
 src/KOKKOS/pair_coul_long_kokkos.h            | 154 +++++
 ..._lj_charmm_coul_charmm_implicit_kokkos.cpp | 513 +++++++++++++++++
 ...ir_lj_charmm_coul_charmm_implicit_kokkos.h | 151 +++++
 .../pair_lj_charmm_coul_charmm_kokkos.cpp     | 515 +++++++++++++++++
 .../pair_lj_charmm_coul_charmm_kokkos.h       | 151 +++++
 .../pair_lj_charmm_coul_long_kokkos.cpp       | 534 ++++++++++++++++++
 src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h  | 151 +++++
 src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp | 354 ++++++++++++
 src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h   | 131 +++++
 .../pair_lj_class2_coul_long_kokkos.cpp       | 503 +++++++++++++++++
 src/KOKKOS/pair_lj_class2_coul_long_kokkos.h  | 147 +++++
 src/KOKKOS/pair_lj_class2_kokkos.cpp          | 281 +++++++++
 src/KOKKOS/pair_lj_class2_kokkos.h            | 125 ++++
 src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp  | 375 ++++++++++++
 src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h    | 131 +++++
 src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp    | 366 ++++++++++++
 src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h      | 130 +++++
 src/KOKKOS/pair_lj_expand_kokkos.cpp          | 285 ++++++++++
 src/KOKKOS/pair_lj_expand_kokkos.h            | 125 ++++
 .../pair_lj_gromacs_coul_gromacs_kokkos.cpp   | 501 ++++++++++++++++
 .../pair_lj_gromacs_coul_gromacs_kokkos.h     | 151 +++++
 src/KOKKOS/pair_lj_gromacs_kokkos.cpp         | 333 +++++++++++
 src/KOKKOS/pair_lj_gromacs_kokkos.h           | 153 +++++
 30 files changed, 8338 insertions(+)
 create mode 100644 src/KOKKOS/pair_buck_coul_cut_kokkos.cpp
 create mode 100644 src/KOKKOS/pair_buck_coul_cut_kokkos.h
 create mode 100644 src/KOKKOS/pair_buck_coul_long_kokkos.cpp
 create mode 100644 src/KOKKOS/pair_buck_coul_long_kokkos.h
 create mode 100644 src/KOKKOS/pair_coul_debye_kokkos.cpp
 create mode 100644 src/KOKKOS/pair_coul_debye_kokkos.h
 create mode 100644 src/KOKKOS/pair_coul_long_kokkos.cpp
 create mode 100644 src/KOKKOS/pair_coul_long_kokkos.h
 create mode 100644 src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp
 create mode 100644 src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h
 create mode 100644 src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp
 create mode 100644 src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h
 create mode 100644 src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp
 create mode 100644 src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h
 create mode 100644 src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp
 create mode 100644 src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h
 create mode 100644 src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp
 create mode 100644 src/KOKKOS/pair_lj_class2_coul_long_kokkos.h
 create mode 100644 src/KOKKOS/pair_lj_class2_kokkos.cpp
 create mode 100644 src/KOKKOS/pair_lj_class2_kokkos.h
 create mode 100644 src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp
 create mode 100644 src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h
 create mode 100644 src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp
 create mode 100644 src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h
 create mode 100644 src/KOKKOS/pair_lj_expand_kokkos.cpp
 create mode 100644 src/KOKKOS/pair_lj_expand_kokkos.h
 create mode 100644 src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp
 create mode 100644 src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h
 create mode 100644 src/KOKKOS/pair_lj_gromacs_kokkos.cpp
 create mode 100644 src/KOKKOS/pair_lj_gromacs_kokkos.h

diff --git a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp
new file mode 100644
index 0000000000..7ffdf903f3
--- /dev/null
+++ b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp
@@ -0,0 +1,373 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Ray Shan (SNL)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "pair_buck_coul_cut_kokkos.h"
+#include "kokkos.h"
+#include "atom_kokkos.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "integrate.h"
+#include "respa.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define KOKKOS_CUDA_MAX_THREADS 256
+#define KOKKOS_CUDA_MIN_BLOCKS 8
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairBuckCoulCutKokkos<DeviceType>::PairBuckCoulCutKokkos(LAMMPS *lmp):PairBuckCoulCut(lmp)
+{
+  respa_enable = 0;
+
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+  cutsq = NULL;
+  cut_ljsq = NULL;
+  cut_coulsq = NULL;
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairBuckCoulCutKokkos<DeviceType>::~PairBuckCoulCutKokkos()
+{
+  
+  if (!copymode) {
+    memory->destroy_kokkos(k_eatom,eatom);
+    memory->destroy_kokkos(k_vatom,vatom);
+    k_cutsq = DAT::tdual_ffloat_2d();
+    k_cut_ljsq = DAT::tdual_ffloat_2d();
+    k_cut_coulsq = DAT::tdual_ffloat_2d();
+    memory->sfree(cutsq);
+    memory->sfree(cut_ljsq);
+    memory->sfree(cut_coulsq);
+    eatom = NULL;
+    vatom = NULL;
+    cutsq = NULL;
+    cut_ljsq = NULL;
+    cut_coulsq = NULL;
+  }
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairBuckCoulCutKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL || neighflag == FULLCLUSTER) no_virial_fdotr_compute = 1;
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memory->destroy_kokkos(k_eatom,eatom);
+    memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memory->destroy_kokkos(k_vatom,vatom);
+    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_cut_ljsq.template sync<DeviceType>();
+  k_cut_coulsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  q = atomKK->k_q.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  qqrd2e = force->qqrd2e;
+  newton_pair = force->newton_pair;
+  special_lj[0] = force->special_lj[0];
+  special_lj[1] = force->special_lj[1];
+  special_lj[2] = force->special_lj[2];
+  special_lj[3] = force->special_lj[3];
+  special_coul[0] = force->special_coul[0];
+  special_coul[1] = force->special_coul[1];
+  special_coul[2] = force->special_coul[2];
+  special_coul[3] = force->special_coul[3];
+
+  // loop over neighbors of my atoms
+
+  copymode = 1;
+
+  EV_FLOAT ev = pair_compute<PairBuckCoulCutKokkos<DeviceType>,void >
+    (this,(NeighListKokkos<DeviceType>*)list);
+
+  DeviceType::fence();
+
+  if (eflag) {
+    eng_vdwl += ev.evdwl;
+    eng_coul += ev.ecoul;
+  }
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.template sync<LMPHostType>();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.template sync<LMPHostType>();
+  }
+
+  copymode = 0;
+}
+
+/* ----------------------------------------------------------------------
+   compute Buckingham pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairBuckCoulCutKokkos<DeviceType>::
+compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT r6inv = r2inv*r2inv*r2inv;
+  const F_FLOAT r = sqrt(rsq);
+  const F_FLOAT rexp = exp(-r*(STACKPARAMS?m_params[itype][jtype].rhoinv:params(itype,jtype).rhoinv));
+
+  const F_FLOAT forcebuck =
+     (STACKPARAMS?m_params[itype][jtype].buck1:params(itype,jtype).buck1)*r*rexp -
+     (STACKPARAMS?m_params[itype][jtype].buck2:params(itype,jtype).buck2)*r6inv;
+
+  return forcebuck*r2inv;
+}
+
+/* ----------------------------------------------------------------------
+   compute Buckingham pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairBuckCoulCutKokkos<DeviceType>::
+compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT r6inv = r2inv*r2inv*r2inv;
+  const F_FLOAT r = sqrt(rsq);
+  const F_FLOAT rexp = exp(-r*(STACKPARAMS?m_params[itype][jtype].rhoinv:params(itype,jtype).rhoinv));
+
+  return (STACKPARAMS?m_params[itype][jtype].a:params(itype,jtype).a)*rexp -
+                (STACKPARAMS?m_params[itype][jtype].c:params(itype,jtype).c)*r6inv -
+                (STACKPARAMS?m_params[itype][jtype].offset:params(itype,jtype).offset);
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairBuckCoulCutKokkos<DeviceType>::
+compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT rinv = sqrt(r2inv);
+  F_FLOAT forcecoul;
+
+  forcecoul = qqrd2e*qtmp*q(j) *rinv;
+
+  return factor_coul*forcecoul*r2inv;
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairBuckCoulCutKokkos<DeviceType>::
+compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT rinv = sqrt(r2inv);
+
+  return factor_coul*qqrd2e*qtmp*q(j)*rinv;
+
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairBuckCoulCutKokkos<DeviceType>::allocate()
+{
+  PairBuckCoulCut::allocate();
+
+  int n = atom->ntypes;
+  memory->destroy(cutsq);
+  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+  memory->destroy(cut_ljsq);
+  memory->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
+  memory->destroy(cut_coulsq);
+  memory->create_kokkos(k_cut_coulsq,cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+  d_cut_coulsq = k_cut_coulsq.template view<DeviceType>();
+  k_params = Kokkos::DualView<params_buck_coul**,Kokkos::LayoutRight,DeviceType>("PairBuckCoulCut::params",n+1,n+1);
+  params = k_params.d_view;
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairBuckCoulCutKokkos<DeviceType>::settings(int narg, char **arg)
+{
+  if (narg > 2) error->all(FLERR,"Illegal pair_style command");
+
+  PairBuckCoulCut::settings(1,arg);
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairBuckCoulCutKokkos<DeviceType>::init_style()
+{
+  PairBuckCoulCut::init_style();
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa)
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  // irequest = neigh request made by parent class
+
+  neighflag = lmp->kokkos->neighflag;
+  int irequest = neighbor->nrequest - 1;
+
+  neighbor->requests[irequest]->
+    kokkos_host = Kokkos::Impl::is_same<DeviceType,LMPHostType>::value &&
+    !Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+  neighbor->requests[irequest]->
+    kokkos_device = Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+
+  if (neighflag == FULL) {
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else if (neighflag == HALF || neighflag == HALFTHREAD) {
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 1;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else if (neighflag == N2) {
+    neighbor->requests[irequest]->full_cluster = 0;
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 0;
+  } else if (neighflag == FULLCLUSTER) {
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+    neighbor->requests[irequest]->full_cluster = 1;
+  } else {
+    error->all(FLERR,"Cannot use chosen neighbor list style with buck/coul/cut/kk");
+  }
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairBuckCoulCutKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairBuckCoulCut::init_one(i,j);
+  double cut_ljsqm = cut_ljsq[i][j];
+  double cut_coulsqm = cut_coulsq[i][j];
+
+  k_params.h_view(i,j).a = a[i][j];
+  k_params.h_view(i,j).c = c[i][j];
+  k_params.h_view(i,j).rhoinv = rhoinv[i][j];
+  k_params.h_view(i,j).buck1 = buck1[i][j];
+  k_params.h_view(i,j).buck2 = buck2[i][j];
+  k_params.h_view(i,j).offset = offset[i][j];
+  k_params.h_view(i,j).cut_ljsq = cut_ljsqm;
+  k_params.h_view(i,j).cut_coulsq = cut_coulsqm;
+
+  k_params.h_view(j,i) = k_params.h_view(i,j);
+  if(i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.h_view(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = cutone*cutone;
+    m_cut_ljsq[j][i] = m_cut_ljsq[i][j] = cut_ljsqm;
+    m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = cut_coulsqm;
+  }
+  k_cutsq.h_view(i,j) = cutone*cutone;
+  k_cutsq.template modify<LMPHostType>();
+  k_cut_ljsq.h_view(i,j) = cut_ljsqm;
+  k_cut_ljsq.template modify<LMPHostType>();
+  k_cut_coulsq.h_view(i,j) = cut_coulsqm;
+  k_cut_coulsq.template modify<LMPHostType>();
+  k_params.template modify<LMPHostType>();
+
+  return cutone;
+}
+
+template class PairBuckCoulCutKokkos<LMPDeviceType>;
+#ifdef KOKKOS_HAVE_CUDA
+template class PairBuckCoulCutKokkos<LMPHostType>;
+#endif
diff --git a/src/KOKKOS/pair_buck_coul_cut_kokkos.h b/src/KOKKOS/pair_buck_coul_cut_kokkos.h
new file mode 100644
index 0000000000..709098493b
--- /dev/null
+++ b/src/KOKKOS/pair_buck_coul_cut_kokkos.h
@@ -0,0 +1,134 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(buck/coul/cut/kk,PairBuckCoulCutKokkos<LMPDeviceType>)
+PairStyle(buck/coul/cut/kk/device,PairBuckCoulCutKokkos<LMPDeviceType>)
+PairStyle(buck/coul/cut/kk/host,PairBuckCoulCutKokkos<LMPHostType>)
+
+#else
+
+#ifndef LMP_PAIR_BUCK_COUL_CUT_KOKKOS_H
+#define LMP_PAIR_BUCK_COUL_CUT_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_buck_coul_cut.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairBuckCoulCutKokkos : public PairBuckCoulCut {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=1};
+  typedef DeviceType device_type;
+  PairBuckCoulCutKokkos(class LAMMPS *);
+  ~PairBuckCoulCutKokkos();
+
+  void compute(int, int);
+
+  void settings(int, char **);
+  void init_style();
+  double init_one(int, int);
+
+  struct params_buck_coul{
+    params_buck_coul(){cut_ljsq=0;cut_coulsq=0;a=0;c=0;rhoinv=0;buck1=0;buck2=0;offset=0;};
+    params_buck_coul(int i){cut_ljsq=0;cut_coulsq=0;a=0;c=0;rhoinv=0;buck1=0;buck2=0;offset=0;};
+    F_FLOAT cut_ljsq,cut_coulsq,a,c,rhoinv,buck1,buck2,offset;
+  };
+
+ protected:
+  void cleanup_copy() {}
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const;
+
+  Kokkos::DualView<params_buck_coul**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_buck_coul**,
+    Kokkos::LayoutRight,DeviceType>::t_dev_const params;
+  // hardwired to space for 15 atom types
+  params_buck_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+
+  F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename ArrayTypes<DeviceType>::t_x_array_randomread x;
+  typename ArrayTypes<DeviceType>::t_x_array c_x;
+  typename ArrayTypes<DeviceType>::t_f_array f;
+  typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
+  typename ArrayTypes<DeviceType>::t_float_1d_randomread q;
+
+  DAT::tdual_efloat_1d k_eatom;
+  DAT::tdual_virial_array k_vatom;
+  typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
+  typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
+
+  int newton_pair;
+
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_ljsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_ljsq;
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_coulsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_coulsq;
+
+  class AtomKokkos *atomKK;
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  double special_lj[4], special_coul[4];
+  double qqrd2e;
+
+  void allocate();
+
+  friend class PairComputeFunctor<PairBuckCoulCutKokkos,FULL,true>;
+  friend class PairComputeFunctor<PairBuckCoulCutKokkos,HALF,true>;
+  friend class PairComputeFunctor<PairBuckCoulCutKokkos,HALFTHREAD,true>;
+  friend class PairComputeFunctor<PairBuckCoulCutKokkos,FULL,false>;
+  friend class PairComputeFunctor<PairBuckCoulCutKokkos,HALF,false>;
+  friend class PairComputeFunctor<PairBuckCoulCutKokkos,HALFTHREAD,false>;
+  friend EV_FLOAT pair_compute_neighlist<PairBuckCoulCutKokkos,FULL,void>(PairBuckCoulCutKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairBuckCoulCutKokkos,HALF,void>(PairBuckCoulCutKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairBuckCoulCutKokkos,HALFTHREAD,void>(PairBuckCoulCutKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairBuckCoulCutKokkos,void>(PairBuckCoulCutKokkos*,
+                                                            NeighListKokkos<DeviceType>*);
+
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp
new file mode 100644
index 0000000000..1f733ab3d7
--- /dev/null
+++ b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp
@@ -0,0 +1,517 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Ray Shan (SNL)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "pair_buck_coul_long_kokkos.h"
+#include "kokkos.h"
+#include "atom_kokkos.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "integrate.h"
+#include "respa.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define KOKKOS_CUDA_MAX_THREADS 256
+#define KOKKOS_CUDA_MIN_BLOCKS 8
+
+
+#define EWALD_F   1.12837917
+#define EWALD_P   0.3275911
+#define A1        0.254829592
+#define A2       -0.284496736
+#define A3        1.421413741
+#define A4       -1.453152027
+#define A5        1.061405429
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairBuckCoulLongKokkos<DeviceType>::PairBuckCoulLongKokkos(LAMMPS *lmp):PairBuckCoulLong(lmp)
+{
+  respa_enable = 0;
+
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+  cutsq = NULL;
+  cut_ljsq = NULL;
+  cut_coulsq = 0.0;
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairBuckCoulLongKokkos<DeviceType>::~PairBuckCoulLongKokkos()
+{
+  if (!copymode) {
+    memory->destroy_kokkos(k_eatom,eatom);
+    memory->destroy_kokkos(k_vatom,vatom);
+    k_cutsq = DAT::tdual_ffloat_2d();
+    k_cut_ljsq = DAT::tdual_ffloat_2d();
+    k_cut_coulsq = DAT::tdual_ffloat_2d();
+    memory->sfree(cutsq);
+    memory->sfree(cut_ljsq);
+    //memory->sfree(cut_coulsq);
+    eatom = NULL;
+    vatom = NULL;
+    cutsq = NULL;
+    cut_ljsq = NULL;
+    //cut_coulsq = NULL;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairBuckCoulLongKokkos<DeviceType>::cleanup_copy() {
+  allocated = 0;
+  cutsq = NULL;
+  cut_ljsq = NULL;
+  eatom = NULL;
+  vatom = NULL;
+  ftable = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairBuckCoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL || neighflag == FULLCLUSTER) no_virial_fdotr_compute = 1;
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_cut_ljsq.template sync<DeviceType>();
+  k_cut_coulsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  q = atomKK->k_q.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  qqrd2e = force->qqrd2e;
+  newton_pair = force->newton_pair;
+  special_lj[0] = force->special_lj[0];
+  special_lj[1] = force->special_lj[1];
+  special_lj[2] = force->special_lj[2];
+  special_lj[3] = force->special_lj[3];
+  special_coul[0] = force->special_coul[0];
+  special_coul[1] = force->special_coul[1];
+  special_coul[2] = force->special_coul[2];
+  special_coul[3] = force->special_coul[3];
+
+  // loop over neighbors of my atoms
+
+  copymode = 1;
+
+  EV_FLOAT ev;
+  if(ncoultablebits)
+    ev = pair_compute<PairBuckCoulLongKokkos<DeviceType>,CoulLongTable<1> >
+      (this,(NeighListKokkos<DeviceType>*)list);
+  else
+    ev = pair_compute<PairBuckCoulLongKokkos<DeviceType>,CoulLongTable<0> >
+      (this,(NeighListKokkos<DeviceType>*)list);
+
+
+  DeviceType::fence();
+
+  if (eflag) {
+    eng_vdwl += ev.evdwl;
+    eng_coul += ev.ecoul;
+  }
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  copymode = 0;
+}
+
+/* ----------------------------------------------------------------------
+   compute Buckingham pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairBuckCoulLongKokkos<DeviceType>::
+compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT r6inv = r2inv*r2inv*r2inv;
+  const F_FLOAT r = sqrt(rsq);
+  const F_FLOAT rexp = exp(-r*(STACKPARAMS?m_params[itype][jtype].rhoinv:params(itype,jtype).rhoinv));
+
+  const F_FLOAT forcebuck =
+     (STACKPARAMS?m_params[itype][jtype].buck1:params(itype,jtype).buck1)*r*rexp -
+     (STACKPARAMS?m_params[itype][jtype].buck2:params(itype,jtype).buck2)*r6inv;
+
+  return forcebuck*r2inv;
+}
+
+/* ----------------------------------------------------------------------
+   compute Buckingham pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairBuckCoulLongKokkos<DeviceType>::
+compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT r6inv = r2inv*r2inv*r2inv;
+  const F_FLOAT r = sqrt(rsq);
+  const F_FLOAT rexp = exp(-r*(STACKPARAMS?m_params[itype][jtype].rhoinv:params(itype,jtype).rhoinv));
+
+  return (STACKPARAMS?m_params[itype][jtype].a:params(itype,jtype).a)*rexp -
+                (STACKPARAMS?m_params[itype][jtype].c:params(itype,jtype).c)*r6inv -
+                (STACKPARAMS?m_params[itype][jtype].offset:params(itype,jtype).offset);
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<bool STACKPARAMS,  class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairBuckCoulLongKokkos<DeviceType>::
+compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
+  if(Specialisation::DoTable && rsq > tabinnersq) {
+    union_int_float_t rsq_lookup;
+    rsq_lookup.f = rsq;
+    const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
+    const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable];
+    const F_FLOAT table = d_ftable[itable] + fraction*d_dftable[itable];
+    F_FLOAT forcecoul = qtmp*q[j] * table;
+    if (factor_coul < 1.0) {
+      const F_FLOAT table = d_ctable[itable] + fraction*d_dctable[itable];
+      const F_FLOAT prefactor = qtmp*q[j] * table;
+      forcecoul -= (1.0-factor_coul)*prefactor;
+    }
+    return forcecoul/rsq;
+  } else {
+    const F_FLOAT r = sqrt(rsq);
+    const F_FLOAT grij = g_ewald * r;
+    const F_FLOAT expm2 = exp(-grij*grij);
+    const F_FLOAT t = 1.0 / (1.0 + EWALD_P*grij);
+    const F_FLOAT rinv = 1.0/r;
+    const F_FLOAT erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+    const F_FLOAT prefactor = qqrd2e * qtmp*q[j]*rinv;
+    F_FLOAT forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
+    if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
+
+    return forcecoul*rinv*rinv;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairBuckCoulLongKokkos<DeviceType>::
+compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
+  if(Specialisation::DoTable) {
+    union_int_float_t rsq_lookup;
+    rsq_lookup.f = rsq;
+    const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
+    const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable];
+    const F_FLOAT table = d_etable[itable] + fraction*d_detable[itable];
+    F_FLOAT ecoul = qtmp*q[j] * table;
+    if (factor_coul < 1.0) {
+      const F_FLOAT table = d_ctable[itable] + fraction*d_dctable[itable];
+      const F_FLOAT prefactor = qtmp*q[j] * table;
+      ecoul -= (1.0-factor_coul)*prefactor;
+    }
+    return ecoul;
+  } else {
+    const F_FLOAT r = sqrt(rsq);
+    const F_FLOAT grij = g_ewald * r;
+    const F_FLOAT expm2 = exp(-grij*grij);
+    const F_FLOAT t = 1.0 / (1.0 + EWALD_P*grij);
+    const F_FLOAT erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+    const F_FLOAT prefactor = qqrd2e * qtmp*q[j]/r;
+    F_FLOAT ecoul = prefactor * erfc;
+    if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
+    return ecoul;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairBuckCoulLongKokkos<DeviceType>::allocate()
+{
+  PairBuckCoulLong::allocate();
+
+  int n = atom->ntypes;
+
+  memory->destroy(cutsq);
+  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+
+  memory->destroy(cut_ljsq);
+  memory->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
+
+  memory->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+  d_cut_coulsq = k_cut_coulsq.template view<DeviceType>();
+
+  k_params = Kokkos::DualView<params_buck_coul**,Kokkos::LayoutRight,DeviceType>("PairBuckCoulLong::params",n+1,n+1);
+  params = k_params.d_view;
+}
+
+template<class DeviceType>
+void PairBuckCoulLongKokkos<DeviceType>::init_tables(double cut_coul, double *cut_respa)
+{
+  Pair::init_tables(cut_coul,cut_respa);
+
+  typedef typename ArrayTypes<DeviceType>::t_ffloat_1d table_type;
+  typedef typename ArrayTypes<LMPHostType>::t_ffloat_1d host_table_type;
+
+  int ntable = 1;
+  for (int i = 0; i < ncoultablebits; i++) ntable *= 2;
+
+
+  // Copy rtable and drtable
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = rtable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_rtable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = drtable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_drtable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  // Copy ftable and dftable
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = ftable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_ftable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = dftable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_dftable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  // Copy ctable and dctable
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = ctable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_ctable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = dctable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_dctable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  // Copy etable and detable
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = etable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_etable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = detable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_detable = d_table;
+  }
+}
+
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairBuckCoulLongKokkos<DeviceType>::settings(int narg, char **arg)
+{
+  if (narg > 2) error->all(FLERR,"Illegal pair_style command");
+
+  PairBuckCoulLong::settings(narg,arg);
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairBuckCoulLongKokkos<DeviceType>::init_style()
+{
+  PairBuckCoulLong::init_style();
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa)
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  // irequest = neigh request made by parent class
+
+  neighflag = lmp->kokkos->neighflag;
+  int irequest = neighbor->nrequest - 1;
+
+  neighbor->requests[irequest]->
+    kokkos_host = Kokkos::Impl::is_same<DeviceType,LMPHostType>::value &&
+    !Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+  neighbor->requests[irequest]->
+    kokkos_device = Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+
+  if (neighflag == FULL) {
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else if (neighflag == HALF || neighflag == HALFTHREAD) {
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 1;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else {
+    error->all(FLERR,"Cannot use chosen neighbor list style with buck/coul/long/kk");
+  }
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairBuckCoulLongKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairBuckCoulLong::init_one(i,j);
+  double cut_ljsqm = cut_ljsq[i][j];
+  double cut_coulsqm = cut_coulsq;
+
+  k_params.h_view(i,j).a = a[i][j];
+  k_params.h_view(i,j).c = c[i][j];
+  k_params.h_view(i,j).rhoinv = rhoinv[i][j];
+  k_params.h_view(i,j).buck1 = buck1[i][j];
+  k_params.h_view(i,j).buck2 = buck2[i][j];
+  k_params.h_view(i,j).offset = offset[i][j];
+  k_params.h_view(i,j).cut_ljsq = cut_ljsqm;
+  k_params.h_view(i,j).cut_coulsq = cut_coulsqm;
+
+  k_params.h_view(j,i) = k_params.h_view(i,j);
+  if(i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.h_view(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = cutone*cutone;
+    m_cut_ljsq[j][i] = m_cut_ljsq[i][j] = cut_ljsqm;
+    m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = cut_coulsqm;
+  }
+
+  k_cutsq.h_view(i,j) = cutone*cutone;
+  k_cutsq.template modify<LMPHostType>();
+  k_cut_ljsq.h_view(i,j) = cut_ljsqm;
+  k_cut_ljsq.template modify<LMPHostType>();
+  k_cut_coulsq.h_view(i,j) = cut_coulsqm;
+  k_cut_coulsq.template modify<LMPHostType>();
+  k_params.template modify<LMPHostType>();
+
+  return cutone;
+
+}
+
+
+template class PairBuckCoulLongKokkos<LMPDeviceType>;
+#ifdef KOKKOS_HAVE_CUDA
+template class PairBuckCoulLongKokkos<LMPHostType>;
+#endif
diff --git a/src/KOKKOS/pair_buck_coul_long_kokkos.h b/src/KOKKOS/pair_buck_coul_long_kokkos.h
new file mode 100644
index 0000000000..b4a0c96ff6
--- /dev/null
+++ b/src/KOKKOS/pair_buck_coul_long_kokkos.h
@@ -0,0 +1,150 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(buck/coul/long/kk,PairBuckCoulLongKokkos<LMPDeviceType>)
+PairStyle(buck/coul/long/kk/device,PairBuckCoulLongKokkos<LMPDeviceType>)
+PairStyle(buck/coul/long/kk/host,PairBuckCoulLongKokkos<LMPHostType>)
+
+#else
+
+#ifndef LMP_PAIR_BUCK_COUL_LONG_KOKKOS_H
+#define LMP_PAIR_BUCK_COUL_LONG_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_buck_coul_long.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairBuckCoulLongKokkos : public PairBuckCoulLong {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=1};
+  typedef DeviceType device_type;
+  PairBuckCoulLongKokkos(class LAMMPS *);
+  ~PairBuckCoulLongKokkos();
+
+  void compute(int, int);
+
+  void settings(int, char **);
+  void init_tables(double cut_coul, double *cut_respa);
+  void init_style();
+  double init_one(int, int);
+
+  struct params_buck_coul{
+    params_buck_coul(){cut_ljsq=0;cut_coulsq=0;a=0;c=0;rhoinv=0;buck1=0;buck2=0;offset=0;};
+    params_buck_coul(int i){cut_ljsq=0;cut_coulsq=0;a=0;c=0;rhoinv=0;buck1=0;buck2=0;offset=0;};
+    F_FLOAT cut_ljsq,cut_coulsq,a,c,rhoinv,buck1,buck2,offset;
+  };
+
+ protected:
+  void cleanup_copy();
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j, const int& itype,
+                        const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const;
+
+  Kokkos::DualView<params_buck_coul**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_buck_coul**,
+    Kokkos::LayoutRight,DeviceType>::t_dev_const params;
+  // hardwired to space for 15 atom types
+  params_buck_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+
+  F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename ArrayTypes<DeviceType>::t_x_array_randomread x;
+  typename ArrayTypes<DeviceType>::t_x_array c_x;
+  typename ArrayTypes<DeviceType>::t_f_array f;
+  typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
+  typename ArrayTypes<DeviceType>::t_float_1d_randomread q;
+
+  DAT::tdual_efloat_1d k_eatom;
+  DAT::tdual_virial_array k_vatom;
+  typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
+  typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
+
+  int newton_pair;
+
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_ljsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_ljsq;
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_coulsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_coulsq;
+
+  typename ArrayTypes<DeviceType>::t_ffloat_1d_randomread
+    d_rtable, d_drtable, d_ftable, d_dftable,
+    d_ctable, d_dctable, d_etable, d_detable;
+  class AtomKokkos *atomKK;
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  double special_lj[4], special_coul[4];
+  double qqrd2e;
+
+  void allocate();
+
+  friend class PairComputeFunctor<PairBuckCoulLongKokkos,FULL,true,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairBuckCoulLongKokkos,HALF,true,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairBuckCoulLongKokkos,HALFTHREAD,true,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairBuckCoulLongKokkos,FULL,false,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairBuckCoulLongKokkos,HALF,false,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairBuckCoulLongKokkos,HALFTHREAD,false,CoulLongTable<1> >;
+  friend EV_FLOAT pair_compute_neighlist<PairBuckCoulLongKokkos,FULL,CoulLongTable<1> >(PairBuckCoulLongKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairBuckCoulLongKokkos,HALF,CoulLongTable<1> >(PairBuckCoulLongKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairBuckCoulLongKokkos,HALFTHREAD,CoulLongTable<1> >(PairBuckCoulLongKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairBuckCoulLongKokkos,CoulLongTable<1> >(PairBuckCoulLongKokkos*,
+                                                            NeighListKokkos<DeviceType>*);
+  friend class PairComputeFunctor<PairBuckCoulLongKokkos,FULL,true,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairBuckCoulLongKokkos,HALF,true,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairBuckCoulLongKokkos,HALFTHREAD,true,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairBuckCoulLongKokkos,FULL,false,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairBuckCoulLongKokkos,HALF,false,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairBuckCoulLongKokkos,HALFTHREAD,false,CoulLongTable<0> >;
+  friend EV_FLOAT pair_compute_neighlist<PairBuckCoulLongKokkos,FULL,CoulLongTable<0> >(PairBuckCoulLongKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairBuckCoulLongKokkos,HALF,CoulLongTable<0> >(PairBuckCoulLongKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairBuckCoulLongKokkos,HALFTHREAD,CoulLongTable<0> >(PairBuckCoulLongKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairBuckCoulLongKokkos,CoulLongTable<0> >(PairBuckCoulLongKokkos*,
+                                                            NeighListKokkos<DeviceType>*);
+  friend void pair_virial_fdotr_compute<PairBuckCoulLongKokkos>(PairBuckCoulLongKokkos*);
+
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/KOKKOS/pair_coul_debye_kokkos.cpp b/src/KOKKOS/pair_coul_debye_kokkos.cpp
new file mode 100644
index 0000000000..50fb7f8162
--- /dev/null
+++ b/src/KOKKOS/pair_coul_debye_kokkos.cpp
@@ -0,0 +1,313 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Ray Shan (SNL)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "pair_coul_debye_kokkos.h"
+#include "kokkos.h"
+#include "atom_kokkos.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "integrate.h"
+#include "respa.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define KOKKOS_CUDA_MAX_THREADS 256
+#define KOKKOS_CUDA_MIN_BLOCKS 8
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairCoulDebyeKokkos<DeviceType>::PairCoulDebyeKokkos(LAMMPS *lmp):PairCoulDebye(lmp)
+{
+  respa_enable = 0;
+
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+  cutsq = NULL;
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairCoulDebyeKokkos<DeviceType>::~PairCoulDebyeKokkos()
+{
+  if (!copymode) {
+    memory->destroy_kokkos(k_cutsq, cutsq);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairCoulDebyeKokkos<DeviceType>::cleanup_copy() {
+  // WHY needed: this prevents parent copy from deallocating any arrays
+  allocated = 0;
+  cutsq = NULL;
+  eatom = NULL;
+  vatom = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairCoulDebyeKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL || neighflag == FULLCLUSTER) no_virial_fdotr_compute = 1;
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_cut_ljsq.template sync<DeviceType>();
+  k_cut_coulsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  q = atomKK->k_q.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  special_lj[0] = force->special_lj[0];
+  special_lj[1] = force->special_lj[1];
+  special_lj[2] = force->special_lj[2];
+  special_lj[3] = force->special_lj[3];
+  special_coul[0] = force->special_coul[0];
+  special_coul[1] = force->special_coul[1];
+  special_coul[2] = force->special_coul[2];
+  special_coul[3] = force->special_coul[3];
+  qqrd2e = force->qqrd2e;
+  newton_pair = force->newton_pair;
+
+  // loop over neighbors of my atoms
+
+  copymode = 1;
+
+  EV_FLOAT ev = pair_compute<PairCoulDebyeKokkos<DeviceType>,void >
+    (this,(NeighListKokkos<DeviceType>*)list);
+
+  DeviceType::fence();
+
+  if (eflag) {
+    eng_vdwl += ev.evdwl;
+    eng_coul += ev.ecoul;
+  }
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+
+  copymode = 0;
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairCoulDebyeKokkos<DeviceType>::
+compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
+
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT rinv = sqrt(r2inv);
+  const F_FLOAT r = 1.0/rinv;
+  const F_FLOAT screening = exp(-kappa*r);
+  F_FLOAT forcecoul;
+
+  forcecoul = qqrd2e * qtmp * q(j) * screening * (kappa + rinv) * 
+	  (STACKPARAMS?m_params[itype][jtype].scale:params(itype,jtype).scale);
+
+  return factor_coul*forcecoul*r2inv;
+
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairCoulDebyeKokkos<DeviceType>::
+compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
+
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT rinv = sqrt(r2inv);
+  const F_FLOAT r = 1.0/rinv;
+  const F_FLOAT screening = exp(-kappa*r);
+
+  return factor_coul * qqrd2e * qtmp * q(j) * rinv * screening * 
+	  (STACKPARAMS?m_params[itype][jtype].scale:params(itype,jtype).scale);
+
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairCoulDebyeKokkos<DeviceType>::allocate()
+{
+  PairCoulDebye::allocate();
+
+  int n = atom->ntypes;
+  memory->destroy(cutsq);
+  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+  k_params = Kokkos::DualView<params_coul**,Kokkos::LayoutRight,DeviceType>("PairCoulDebye::params",n+1,n+1);
+  params = k_params.d_view;
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairCoulDebyeKokkos<DeviceType>::settings(int narg, char **arg)
+{
+  if (narg > 2) error->all(FLERR,"Illegal pair_style command");
+
+  kappa = force->numeric(FLERR,arg[0]);
+  cut_global = force->numeric(FLERR,arg[1]);
+
+  // reset cutoffs that have been explicitly set
+
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++)
+      for (j = i+1; j <= atom->ntypes; j++)
+        if (setflag[i][j]) cut[i][j] = cut_global;
+  }
+
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairCoulDebyeKokkos<DeviceType>::init_style()
+{
+  PairCoulDebye::init_style();
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa)
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  // irequest = neigh request made by parent class
+
+  neighflag = lmp->kokkos->neighflag;
+  int irequest = neighbor->nrequest - 1;
+
+  neighbor->requests[irequest]->
+    kokkos_host = Kokkos::Impl::is_same<DeviceType,LMPHostType>::value &&
+    !Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+  neighbor->requests[irequest]->
+    kokkos_device = Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+
+  if (neighflag == FULL) {
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else if (neighflag == HALF || neighflag == HALFTHREAD) {
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 1;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else if (neighflag == N2) {
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 0;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else if (neighflag == FULLCLUSTER) {
+    neighbor->requests[irequest]->full_cluster = 1;
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+  } else {
+    error->all(FLERR,"Cannot use chosen neighbor list style with coul/debye/kk");
+  }
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairCoulDebyeKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairCoulDebye::init_one(i,j);
+
+  k_params.h_view(i,j).scale = scale[i][j];
+  k_params.h_view(i,j).cutsq = cutone*cutone;
+  k_params.h_view(j,i) = k_params.h_view(i,j);
+
+  if(i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.h_view(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = cutone*cutone;
+    m_cut_ljsq[j][i] = m_cut_ljsq[i][j] = cutone*cutone;
+    m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = cutone*cutone;
+  }
+  k_cutsq.h_view(i,j) = cutone*cutone;
+  k_cutsq.template modify<LMPHostType>();
+  //k_cut_ljsq.h_view(i,j) = cutone*cutone;
+  k_cut_ljsq.template modify<LMPHostType>();
+  //k_cut_coulsq.h_view(i,j) = cutone*cutone;
+  k_cut_coulsq.template modify<LMPHostType>();
+  k_params.template modify<LMPHostType>();
+
+  return cutone;
+}
+
+template class PairCoulDebyeKokkos<LMPDeviceType>;
+#ifdef KOKKOS_HAVE_CUDA
+template class PairCoulDebyeKokkos<LMPHostType>;
+#endif
diff --git a/src/KOKKOS/pair_coul_debye_kokkos.h b/src/KOKKOS/pair_coul_debye_kokkos.h
new file mode 100644
index 0000000000..b5d77c0e38
--- /dev/null
+++ b/src/KOKKOS/pair_coul_debye_kokkos.h
@@ -0,0 +1,135 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(coul/debye/kk,PairCoulDebyeKokkos<LMPDeviceType>)
+PairStyle(coul/debye/kk/device,PairCoulDebyeKokkos<LMPDeviceType>)
+PairStyle(coul/debye/kk/host,PairCoulDebyeKokkos<LMPHostType>)
+
+#else
+
+#ifndef LMP_PAIR_COUL_DEBYE_KOKKOS_H
+#define LMP_PAIR_COUL_DEBYE_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_coul_debye.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairCoulDebyeKokkos : public PairCoulDebye {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=1};
+  typedef DeviceType device_type;
+  PairCoulDebyeKokkos(class LAMMPS *);
+  ~PairCoulDebyeKokkos();
+
+  void compute(int, int);
+
+  void settings(int, char **);
+  void init_style();
+  double init_one(int, int);
+
+  struct params_coul{
+    params_coul(){cutsq=0,scale=0;};
+    params_coul(int i){cutsq=0,scale=0;};
+    F_FLOAT cutsq, scale;
+  };
+
+ protected:
+  void cleanup_copy();
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const {
+    return 0.0;
+  }
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const {
+    return 0.0;
+  }
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const;
+
+  Kokkos::DualView<params_coul**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_coul**,
+    Kokkos::LayoutRight,DeviceType>::t_dev_const params;
+  // hardwired to space for 15 atom types
+  params_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+
+  F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename ArrayTypes<DeviceType>::t_x_array_randomread x;
+  typename ArrayTypes<DeviceType>::t_x_array c_x;
+  typename ArrayTypes<DeviceType>::t_f_array f;
+  typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
+  typename ArrayTypes<DeviceType>::t_float_1d_randomread q;
+  typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
+  typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
+
+  int newton_pair;
+
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_ljsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_ljsq;
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_coulsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_coulsq;
+
+  class AtomKokkos *atomKK;
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  double special_coul[4];
+  double special_lj[4];
+  double qqrd2e;
+
+  void allocate();
+  friend class PairComputeFunctor<PairCoulDebyeKokkos,FULL,true>;
+  friend class PairComputeFunctor<PairCoulDebyeKokkos,HALF,true>;
+  friend class PairComputeFunctor<PairCoulDebyeKokkos,HALFTHREAD,true>;
+  friend class PairComputeFunctor<PairCoulDebyeKokkos,FULL,false>;
+  friend class PairComputeFunctor<PairCoulDebyeKokkos,HALF,false>;
+  friend class PairComputeFunctor<PairCoulDebyeKokkos,HALFTHREAD,false>;
+  friend EV_FLOAT pair_compute_neighlist<PairCoulDebyeKokkos,FULL,void>(PairCoulDebyeKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairCoulDebyeKokkos,HALF,void>(PairCoulDebyeKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairCoulDebyeKokkos,HALFTHREAD,void>(PairCoulDebyeKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairCoulDebyeKokkos,void>(PairCoulDebyeKokkos*,
+                                                            NeighListKokkos<DeviceType>*);
+
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/KOKKOS/pair_coul_long_kokkos.cpp b/src/KOKKOS/pair_coul_long_kokkos.cpp
new file mode 100644
index 0000000000..50cddc2c16
--- /dev/null
+++ b/src/KOKKOS/pair_coul_long_kokkos.cpp
@@ -0,0 +1,456 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Ray Shan (SNL)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "pair_coul_long_kokkos.h"
+#include "kokkos.h"
+#include "atom_kokkos.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "integrate.h"
+#include "respa.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define KOKKOS_CUDA_MAX_THREADS 256
+#define KOKKOS_CUDA_MIN_BLOCKS 8
+
+
+#define EWALD_F   1.12837917
+#define EWALD_P   0.3275911
+#define A1        0.254829592
+#define A2       -0.284496736
+#define A3        1.421413741
+#define A4       -1.453152027
+#define A5        1.061405429
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairCoulLongKokkos<DeviceType>::PairCoulLongKokkos(LAMMPS *lmp):PairCoulLong(lmp)
+{
+  respa_enable = 0;
+
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+  cutsq = NULL;
+  cut_coulsq = 0.0;
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairCoulLongKokkos<DeviceType>::~PairCoulLongKokkos()
+{
+  if (!copymode) {
+    memory->destroy_kokkos(k_eatom,eatom);
+    memory->destroy_kokkos(k_vatom,vatom);
+    k_cutsq = DAT::tdual_ffloat_2d();
+    k_cut_coulsq = DAT::tdual_ffloat_2d();
+    memory->sfree(cutsq);
+    eatom = NULL;
+    vatom = NULL;
+    cutsq = NULL;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairCoulLongKokkos<DeviceType>::cleanup_copy() {
+  allocated = 0;
+  cutsq = NULL;
+  eatom = NULL;
+  vatom = NULL;
+  ftable = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairCoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL || neighflag == FULLCLUSTER) no_virial_fdotr_compute = 1;
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_cut_coulsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  q = atomKK->k_q.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  qqrd2e = force->qqrd2e;
+  newton_pair = force->newton_pair;
+  special_lj[0] = force->special_lj[0];
+  special_lj[1] = force->special_lj[1];
+  special_lj[2] = force->special_lj[2];
+  special_lj[3] = force->special_lj[3];
+  special_coul[0] = force->special_coul[0];
+  special_coul[1] = force->special_coul[1];
+  special_coul[2] = force->special_coul[2];
+  special_coul[3] = force->special_coul[3];
+
+  // loop over neighbors of my atoms
+
+  copymode = 1;
+
+  EV_FLOAT ev;
+  if(ncoultablebits)
+    ev = pair_compute<PairCoulLongKokkos<DeviceType>,CoulLongTable<1> >
+      (this,(NeighListKokkos<DeviceType>*)list);
+  else
+    ev = pair_compute<PairCoulLongKokkos<DeviceType>,CoulLongTable<0> >
+      (this,(NeighListKokkos<DeviceType>*)list);
+
+
+  DeviceType::fence();
+
+  if (eflag) {
+    eng_vdwl += ev.evdwl;
+    eng_coul += ev.ecoul;
+  }
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  copymode = 0;
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<bool STACKPARAMS,  class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairCoulLongKokkos<DeviceType>::
+compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
+  if(Specialisation::DoTable && rsq > tabinnersq) {
+    union_int_float_t rsq_lookup;
+    rsq_lookup.f = rsq;
+    const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
+    const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable];
+    const F_FLOAT table = d_ftable[itable] + fraction*d_dftable[itable];
+    F_FLOAT forcecoul = qtmp*q[j] * table;
+    if (factor_coul < 1.0) {
+      const F_FLOAT table = d_ctable[itable] + fraction*d_dctable[itable];
+      const F_FLOAT prefactor = qtmp*q[j] * table;
+      forcecoul -= (1.0-factor_coul)*prefactor;
+    }
+    return forcecoul/rsq;
+  } else {
+    const F_FLOAT r = sqrt(rsq);
+    const F_FLOAT grij = g_ewald * r;
+    const F_FLOAT expm2 = exp(-grij*grij);
+    const F_FLOAT t = 1.0 / (1.0 + EWALD_P*grij);
+    const F_FLOAT rinv = 1.0/r;
+    const F_FLOAT erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+    const F_FLOAT prefactor = qqrd2e * qtmp*q[j]*rinv;
+    F_FLOAT forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
+    if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
+
+    return forcecoul*rinv*rinv;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairCoulLongKokkos<DeviceType>::
+compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
+  if(Specialisation::DoTable) {
+    union_int_float_t rsq_lookup;
+    rsq_lookup.f = rsq;
+    const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
+    const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable];
+    const F_FLOAT table = d_etable[itable] + fraction*d_detable[itable];
+    F_FLOAT ecoul = qtmp*q[j] * table;
+    if (factor_coul < 1.0) {
+      const F_FLOAT table = d_ctable[itable] + fraction*d_dctable[itable];
+      const F_FLOAT prefactor = qtmp*q[j] * table;
+      ecoul -= (1.0-factor_coul)*prefactor;
+    }
+    return ecoul;
+  } else {
+    const F_FLOAT r = sqrt(rsq);
+    const F_FLOAT grij = g_ewald * r;
+    const F_FLOAT expm2 = exp(-grij*grij);
+    const F_FLOAT t = 1.0 / (1.0 + EWALD_P*grij);
+    const F_FLOAT erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+    const F_FLOAT prefactor = qqrd2e * qtmp*q[j]/r;
+    F_FLOAT ecoul = prefactor * erfc;
+    if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
+    return ecoul;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairCoulLongKokkos<DeviceType>::allocate()
+{
+  PairCoulLong::allocate();
+
+  int n = atom->ntypes;
+
+  memory->destroy(cutsq);
+  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+
+  memory->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+  d_cut_coulsq = k_cut_coulsq.template view<DeviceType>();
+
+  k_params = Kokkos::DualView<params_coul**,Kokkos::LayoutRight,DeviceType>("PairCoulLong::params",n+1,n+1);
+  params = k_params.d_view;
+}
+
+template<class DeviceType>
+void PairCoulLongKokkos<DeviceType>::init_tables(double cut_coul, double *cut_respa)
+{
+  Pair::init_tables(cut_coul,cut_respa);
+
+  typedef typename ArrayTypes<DeviceType>::t_ffloat_1d table_type;
+  typedef typename ArrayTypes<LMPHostType>::t_ffloat_1d host_table_type;
+
+  int ntable = 1;
+  for (int i = 0; i < ncoultablebits; i++) ntable *= 2;
+
+
+  // Copy rtable and drtable
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = rtable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_rtable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = drtable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_drtable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  // Copy ftable and dftable
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = ftable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_ftable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = dftable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_dftable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  // Copy ctable and dctable
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = ctable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_ctable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = dctable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_dctable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  // Copy etable and detable
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = etable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_etable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = detable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_detable = d_table;
+  }
+}
+
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairCoulLongKokkos<DeviceType>::settings(int narg, char **arg)
+{
+  if (narg > 2) error->all(FLERR,"Illegal pair_style command");
+
+  PairCoulLong::settings(narg,arg);
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairCoulLongKokkos<DeviceType>::init_style()
+{
+  PairCoulLong::init_style();
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa)
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  // irequest = neigh request made by parent class
+
+  neighflag = lmp->kokkos->neighflag;
+  int irequest = neighbor->nrequest - 1;
+
+  neighbor->requests[irequest]->
+    kokkos_host = Kokkos::Impl::is_same<DeviceType,LMPHostType>::value &&
+    !Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+  neighbor->requests[irequest]->
+    kokkos_device = Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+
+  if (neighflag == FULL) {
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else if (neighflag == HALF || neighflag == HALFTHREAD) {
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 1;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else {
+    error->all(FLERR,"Cannot use chosen neighbor list style with buck/coul/long/kk");
+  }
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairCoulLongKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairCoulLong::init_one(i,j);
+  double cut_coulsqm = cut_coulsq;
+
+  k_params.h_view(i,j).cut_coulsq = cut_coulsqm;
+
+  k_params.h_view(j,i) = k_params.h_view(i,j);
+  if(i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.h_view(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = cutone*cutone;
+    m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = cut_coulsqm;
+  }
+
+  k_cutsq.h_view(i,j) = cutone*cutone;
+  k_cutsq.template modify<LMPHostType>();
+  k_cut_coulsq.h_view(i,j) = cut_coulsqm;
+  k_cut_coulsq.template modify<LMPHostType>();
+  k_params.template modify<LMPHostType>();
+
+  return cutone;
+
+}
+
+
+template class PairCoulLongKokkos<LMPDeviceType>;
+#ifdef KOKKOS_HAVE_CUDA
+template class PairCoulLongKokkos<LMPHostType>;
+#endif
diff --git a/src/KOKKOS/pair_coul_long_kokkos.h b/src/KOKKOS/pair_coul_long_kokkos.h
new file mode 100644
index 0000000000..8325c200f5
--- /dev/null
+++ b/src/KOKKOS/pair_coul_long_kokkos.h
@@ -0,0 +1,154 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(coul/long/kk,PairCoulLongKokkos<LMPDeviceType>)
+PairStyle(coul/long/kk/device,PairCoulLongKokkos<LMPDeviceType>)
+PairStyle(coul/long/kk/host,PairCoulLongKokkos<LMPHostType>)
+
+#else
+
+#ifndef LMP_PAIR_COUL_LONG_KOKKOS_H
+#define LMP_PAIR_COUL_LONG_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_coul_long.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairCoulLongKokkos : public PairCoulLong {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=1};
+  typedef DeviceType device_type;
+  PairCoulLongKokkos(class LAMMPS *);
+  ~PairCoulLongKokkos();
+
+  void compute(int, int);
+
+  void settings(int, char **);
+  void init_tables(double cut_coul, double *cut_respa);
+  void init_style();
+  double init_one(int, int);
+
+  struct params_coul{
+    params_coul(){cut_coulsq=0;};
+    params_coul(int i){cut_coulsq=0;};
+    F_FLOAT cut_coulsq;
+  };
+
+ protected:
+  void cleanup_copy();
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const {
+    return 0.0;
+  }
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j, const int& itype,
+                        const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const {
+    return 0.0;
+  }
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const;
+
+  Kokkos::DualView<params_coul**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_coul**,
+    Kokkos::LayoutRight,DeviceType>::t_dev_const params;
+  // hardwired to space for 15 atom types
+  params_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+
+  F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename ArrayTypes<DeviceType>::t_x_array_randomread x;
+  typename ArrayTypes<DeviceType>::t_x_array c_x;
+  typename ArrayTypes<DeviceType>::t_f_array f;
+  typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
+  typename ArrayTypes<DeviceType>::t_float_1d_randomread q;
+
+  DAT::tdual_efloat_1d k_eatom;
+  DAT::tdual_virial_array k_vatom;
+  typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
+  typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
+
+  int newton_pair;
+
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_ljsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_ljsq;
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_coulsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_coulsq;
+
+  typename ArrayTypes<DeviceType>::t_ffloat_1d_randomread
+    d_rtable, d_drtable, d_ftable, d_dftable,
+    d_ctable, d_dctable, d_etable, d_detable;
+  class AtomKokkos *atomKK;
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  double special_lj[4], special_coul[4];
+  double qqrd2e;
+
+  void allocate();
+
+  friend class PairComputeFunctor<PairCoulLongKokkos,FULL,true,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairCoulLongKokkos,HALF,true,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairCoulLongKokkos,HALFTHREAD,true,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairCoulLongKokkos,FULL,false,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairCoulLongKokkos,HALF,false,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairCoulLongKokkos,HALFTHREAD,false,CoulLongTable<1> >;
+  friend EV_FLOAT pair_compute_neighlist<PairCoulLongKokkos,FULL,CoulLongTable<1> >(PairCoulLongKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairCoulLongKokkos,HALF,CoulLongTable<1> >(PairCoulLongKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairCoulLongKokkos,HALFTHREAD,CoulLongTable<1> >(PairCoulLongKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairCoulLongKokkos,CoulLongTable<1> >(PairCoulLongKokkos*,
+                                                            NeighListKokkos<DeviceType>*);
+  friend class PairComputeFunctor<PairCoulLongKokkos,FULL,true,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairCoulLongKokkos,HALF,true,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairCoulLongKokkos,HALFTHREAD,true,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairCoulLongKokkos,FULL,false,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairCoulLongKokkos,HALF,false,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairCoulLongKokkos,HALFTHREAD,false,CoulLongTable<0> >;
+  friend EV_FLOAT pair_compute_neighlist<PairCoulLongKokkos,FULL,CoulLongTable<0> >(PairCoulLongKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairCoulLongKokkos,HALF,CoulLongTable<0> >(PairCoulLongKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairCoulLongKokkos,HALFTHREAD,CoulLongTable<0> >(PairCoulLongKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairCoulLongKokkos,CoulLongTable<0> >(PairCoulLongKokkos*,
+                                                            NeighListKokkos<DeviceType>*);
+  friend void pair_virial_fdotr_compute<PairCoulLongKokkos>(PairCoulLongKokkos*);
+
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp
new file mode 100644
index 0000000000..8a0d35b1a5
--- /dev/null
+++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp
@@ -0,0 +1,513 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Ray Shan (SNL)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "pair_lj_charmm_coul_charmm_implicit_kokkos.h"
+#include "kokkos.h"
+#include "atom_kokkos.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "integrate.h"
+#include "respa.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define KOKKOS_CUDA_MAX_THREADS 256
+#define KOKKOS_CUDA_MIN_BLOCKS 8
+
+
+#define EWALD_F   1.12837917
+#define EWALD_P   0.3275911
+#define A1        0.254829592
+#define A2       -0.284496736
+#define A3        1.421413741
+#define A4       -1.453152027
+#define A5        1.061405429
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJCharmmCoulCharmmImplicitKokkos<DeviceType>::PairLJCharmmCoulCharmmImplicitKokkos(LAMMPS *lmp):PairLJCharmmCoulCharmmImplicit(lmp)
+{
+  respa_enable = 0;
+
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+  cutsq = NULL;
+  cut_ljsq = 0.0;
+  cut_coulsq = 0.0;
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJCharmmCoulCharmmImplicitKokkos<DeviceType>::~PairLJCharmmCoulCharmmImplicitKokkos()
+{
+  if (!copymode) {
+    memory->destroy_kokkos(k_eatom,eatom);
+    memory->destroy_kokkos(k_vatom,vatom);
+    k_cutsq = DAT::tdual_ffloat_2d();
+    k_cut_ljsq = DAT::tdual_ffloat_2d();
+    k_cut_coulsq = DAT::tdual_ffloat_2d();
+    memory->sfree(cutsq);
+    //memory->sfree(cut_ljsq);
+    //memory->sfree(cut_coulsq);
+    eatom = NULL;
+    vatom = NULL;
+    cutsq = NULL;
+    cut_ljsq = 0.0;
+    cut_coulsq = 0.0;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCharmmCoulCharmmImplicitKokkos<DeviceType>::cleanup_copy() {
+  // WHY needed: this prevents parent copy from deallocating any arrays
+  allocated = 0;
+  cutsq = NULL;
+  cut_ljsq = 0.0;
+  eatom = NULL;
+  vatom = NULL;
+  ftable = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCharmmCoulCharmmImplicitKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL || neighflag == FULLCLUSTER) no_virial_fdotr_compute = 1;
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_cut_ljsq.template sync<DeviceType>();
+  k_cut_coulsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  q = atomKK->k_q.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  special_lj[0] = force->special_lj[0];
+  special_lj[1] = force->special_lj[1];
+  special_lj[2] = force->special_lj[2];
+  special_lj[3] = force->special_lj[3];
+  special_coul[0] = force->special_coul[0];
+  special_coul[1] = force->special_coul[1];
+  special_coul[2] = force->special_coul[2];
+  special_coul[3] = force->special_coul[3];
+  qqrd2e = force->qqrd2e;
+  newton_pair = force->newton_pair;
+
+  // loop over neighbors of my atoms
+
+  copymode = 1;
+
+  EV_FLOAT ev;
+  if(ncoultablebits)
+    ev = pair_compute<PairLJCharmmCoulCharmmImplicitKokkos<DeviceType>,CoulLongTable<1> >
+      (this,(NeighListKokkos<DeviceType>*)list);
+  else
+    ev = pair_compute<PairLJCharmmCoulCharmmImplicitKokkos<DeviceType>,CoulLongTable<0> >
+      (this,(NeighListKokkos<DeviceType>*)list);
+
+
+  DeviceType::fence();
+
+  if (eflag) {
+    eng_vdwl += ev.evdwl;
+    eng_coul += ev.ecoul;
+  }
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  copymode = 0;
+}
+
+/* ----------------------------------------------------------------------
+   compute LJ CHARMM pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJCharmmCoulCharmmImplicitKokkos<DeviceType>::
+compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype) const {
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT r6inv = r2inv*r2inv*r2inv;
+  F_FLOAT forcelj, switch1, switch2, englj;
+
+  forcelj = r6inv *
+    ((STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1)*r6inv -
+     (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2));
+
+  if (rsq > cut_lj_innersq) {
+    switch1 = (cut_ljsq-rsq) * (cut_ljsq-rsq) *
+              (cut_ljsq + 2.0*rsq - 3.0*cut_lj_innersq) / denom_lj;
+    switch2 = 12.0*rsq * (cut_ljsq-rsq) * (rsq-cut_lj_innersq) / denom_lj;
+    englj = r6inv * 
+	    ((STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3)*r6inv - 
+	     (STACKPARAMS?m_params[itype][jtype].lj4:params(itype,jtype).lj4));
+    forcelj = forcelj*switch1 + englj*switch2;
+  }
+
+  return forcelj*r2inv;
+}
+
+/* ----------------------------------------------------------------------
+   compute LJ CHARMM pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJCharmmCoulCharmmImplicitKokkos<DeviceType>::
+compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype) const {
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT r6inv = r2inv*r2inv*r2inv;
+  F_FLOAT englj, switch1; 
+
+  englj = r6inv * 
+    ((STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3)*r6inv -
+     (STACKPARAMS?m_params[itype][jtype].lj4:params(itype,jtype).lj4));
+
+  if (rsq > cut_lj_innersq) {
+    switch1 = (cut_ljsq-rsq) * (cut_ljsq-rsq) *
+      (cut_ljsq + 2.0*rsq - 3.0*cut_lj_innersq) / denom_lj;
+    englj *= switch1;
+  }
+
+  return englj;
+
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS,  class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJCharmmCoulCharmmImplicitKokkos<DeviceType>::
+compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
+
+  const F_FLOAT r2inv = 1.0/rsq;
+  F_FLOAT forcecoul, switch1, switch2;
+
+  forcecoul = 2.0 * qqrd2e * qtmp*q(j) * r2inv;
+
+  if (rsq > cut_coul_innersq) {
+    switch1 = (cut_coulsq-rsq) * (cut_coulsq-rsq) *
+              (cut_coulsq + 2.0*rsq - 3.0*cut_coul_innersq) / denom_coul;
+    switch2 = 12.0*rsq * (cut_coulsq-rsq) * (rsq-cut_coul_innersq) / denom_coul;
+    forcecoul *= switch1 + 0.5*switch2;
+  }
+
+  return forcecoul * r2inv * factor_coul;
+
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJCharmmCoulCharmmImplicitKokkos<DeviceType>::
+compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
+
+  const F_FLOAT r2inv = 1.0/rsq;
+  F_FLOAT ecoul, switch1; 
+
+  ecoul = qqrd2e * qtmp * q(j) * r2inv;
+  if (rsq > cut_coul_innersq) {
+    switch1 = (cut_coulsq-rsq) * (cut_coulsq-rsq) *
+              (cut_coulsq + 2.0*rsq - 3.0*cut_coul_innersq) /
+              denom_coul;
+    ecoul *= switch1;
+  }
+
+  return ecoul * factor_coul;
+
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCharmmCoulCharmmImplicitKokkos<DeviceType>::allocate()
+{
+  PairLJCharmmCoulCharmmImplicit::allocate();
+
+  int n = atom->ntypes;
+
+  memory->destroy(cutsq);
+  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+
+  //memory->destroy(cut_ljsq);
+  memory->create_kokkos(k_cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
+
+  memory->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+  d_cut_coulsq = k_cut_coulsq.template view<DeviceType>();
+
+  k_params = Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>("PairLJCharmmCoulCharmmImplicit::params",n+1,n+1);
+  params = k_params.d_view;
+}
+
+template<class DeviceType>
+void PairLJCharmmCoulCharmmImplicitKokkos<DeviceType>::init_tables(double cut_coul, double *cut_respa)
+{
+  Pair::init_tables(cut_coul,cut_respa);
+
+  typedef typename ArrayTypes<DeviceType>::t_ffloat_1d table_type;
+  typedef typename ArrayTypes<LMPHostType>::t_ffloat_1d host_table_type;
+
+  int ntable = 1;
+  for (int i = 0; i < ncoultablebits; i++) ntable *= 2;
+
+
+  // Copy rtable and drtable
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = rtable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_rtable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = drtable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_drtable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  // Copy ftable and dftable
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = ftable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_ftable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = dftable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_dftable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  // Copy ctable and dctable
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = ctable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_ctable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = dctable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_dctable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  // Copy etable and detable
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = etable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_etable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = detable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_detable = d_table;
+  }
+}
+
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCharmmCoulCharmmImplicitKokkos<DeviceType>::settings(int narg, char **arg)
+{
+  if (narg > 2) error->all(FLERR,"Illegal pair_style command");
+
+  PairLJCharmmCoulCharmmImplicit::settings(narg,arg);
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCharmmCoulCharmmImplicitKokkos<DeviceType>::init_style()
+{
+  PairLJCharmmCoulCharmmImplicit::init_style();
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa)
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  // irequest = neigh request made by parent class
+
+  neighflag = lmp->kokkos->neighflag;
+  int irequest = neighbor->nrequest - 1;
+
+  neighbor->requests[irequest]->
+    kokkos_host = Kokkos::Impl::is_same<DeviceType,LMPHostType>::value &&
+    !Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+  neighbor->requests[irequest]->
+    kokkos_device = Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+
+  if (neighflag == FULL) {
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else if (neighflag == HALF || neighflag == HALFTHREAD) {
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 1;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else {
+    error->all(FLERR,"Cannot use chosen neighbor list style with lj/charmm/coul/charmm/implicit/kk");
+  }
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairLJCharmmCoulCharmmImplicitKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairLJCharmmCoulCharmmImplicit::init_one(i,j);
+  double cut_ljsqm = cut_ljsq;
+  double cut_coulsqm = cut_coulsq;
+
+  k_params.h_view(i,j).lj1 = lj1[i][j];
+  k_params.h_view(i,j).lj2 = lj2[i][j];
+  k_params.h_view(i,j).lj3 = lj3[i][j];
+  k_params.h_view(i,j).lj4 = lj4[i][j];
+  //k_params.h_view(i,j).offset = offset[i][j];
+  k_params.h_view(i,j).cut_ljsq = cut_ljsqm;
+  k_params.h_view(i,j).cut_coulsq = cut_coulsqm;
+
+  k_params.h_view(j,i) = k_params.h_view(i,j);
+  if(i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.h_view(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = cutone*cutone;
+    m_cut_ljsq[j][i] = m_cut_ljsq[i][j] = cut_ljsqm;
+    m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = cut_coulsqm;
+  }
+
+  k_cutsq.h_view(i,j) = cutone*cutone;
+  k_cutsq.template modify<LMPHostType>();
+  k_cut_ljsq.h_view(i,j) = cut_ljsqm;
+  k_cut_ljsq.template modify<LMPHostType>();
+  k_cut_coulsq.h_view(i,j) = cut_coulsqm;
+  k_cut_coulsq.template modify<LMPHostType>();
+  k_params.template modify<LMPHostType>();
+
+  return cutone;
+}
+
+
+
+template class PairLJCharmmCoulCharmmImplicitKokkos<LMPDeviceType>;
+#ifdef KOKKOS_HAVE_CUDA
+template class PairLJCharmmCoulCharmmImplicitKokkos<LMPHostType>;
+#endif
diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h
new file mode 100644
index 0000000000..1db2157b6d
--- /dev/null
+++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h
@@ -0,0 +1,151 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(lj/charmm/coul/charmm/implicit/kk,PairLJCharmmCoulCharmmImplicitKokkos<LMPDeviceType>)
+PairStyle(lj/charmm/coul/charmm/implicit/kk/device,PairLJCharmmCoulCharmmImplicitKokkos<LMPDeviceType>)
+PairStyle(lj/charmm/coul/charmm/implicit/kk/host,PairLJCharmmCoulCharmmImplicitKokkos<LMPHostType>)
+
+#else
+
+#ifndef LMP_PAIR_LJ_CHARMM_COUL_CHARMM_IMPLICIT_KOKKOS_H
+#define LMP_PAIR_LJ_CHARMM_COUL_CHARMM_IMPLICIT_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_lj_charmm_coul_charmm_implicit.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairLJCharmmCoulCharmmImplicitKokkos : public PairLJCharmmCoulCharmmImplicit {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=1};
+  typedef DeviceType device_type;
+  PairLJCharmmCoulCharmmImplicitKokkos(class LAMMPS *);
+  ~PairLJCharmmCoulCharmmImplicitKokkos();
+
+  void compute(int, int);
+
+  void settings(int, char **);
+  void init_tables(double cut_coul, double *cut_respa);
+  void init_style();
+  double init_one(int, int);
+
+  struct params_lj_coul{
+    params_lj_coul(){cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;};
+    params_lj_coul(int i){cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;};
+    F_FLOAT cut_ljsq,cut_coulsq,lj1,lj2,lj3,lj4,offset;
+  };
+
+ protected:
+  void cleanup_copy();
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j, const int& itype,
+                        const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const;
+
+  Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_lj_coul**,
+    Kokkos::LayoutRight,DeviceType>::t_dev_const params;
+  // hardwired to space for 15 atom types
+  params_lj_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+
+  F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename ArrayTypes<DeviceType>::t_x_array_randomread x;
+  typename ArrayTypes<DeviceType>::t_x_array c_x;
+  typename ArrayTypes<DeviceType>::t_f_array f;
+  typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
+  typename ArrayTypes<DeviceType>::t_float_1d_randomread q;
+
+  DAT::tdual_efloat_1d k_eatom;
+  DAT::tdual_virial_array k_vatom;
+  typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
+  typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
+
+  int newton_pair;
+
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_ljsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_ljsq;
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_coulsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_coulsq;
+
+  typename ArrayTypes<DeviceType>::t_ffloat_1d_randomread
+    d_rtable, d_drtable, d_ftable, d_dftable,
+    d_ctable, d_dctable, d_etable, d_detable;
+  class AtomKokkos *atomKK;
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  double special_coul[4];
+  double special_lj[4];
+  double qqrd2e;
+
+  void allocate();
+
+  friend class PairComputeFunctor<PairLJCharmmCoulCharmmImplicitKokkos,FULL,true,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairLJCharmmCoulCharmmImplicitKokkos,HALF,true,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairLJCharmmCoulCharmmImplicitKokkos,HALFTHREAD,true,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairLJCharmmCoulCharmmImplicitKokkos,FULL,false,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairLJCharmmCoulCharmmImplicitKokkos,HALF,false,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairLJCharmmCoulCharmmImplicitKokkos,HALFTHREAD,false,CoulLongTable<1> >;
+  friend EV_FLOAT pair_compute_neighlist<PairLJCharmmCoulCharmmImplicitKokkos,FULL,CoulLongTable<1> >(PairLJCharmmCoulCharmmImplicitKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJCharmmCoulCharmmImplicitKokkos,HALF,CoulLongTable<1> >(PairLJCharmmCoulCharmmImplicitKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJCharmmCoulCharmmImplicitKokkos,HALFTHREAD,CoulLongTable<1> >(PairLJCharmmCoulCharmmImplicitKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairLJCharmmCoulCharmmImplicitKokkos,CoulLongTable<1> >(PairLJCharmmCoulCharmmImplicitKokkos*,
+                                                            NeighListKokkos<DeviceType>*);
+  friend class PairComputeFunctor<PairLJCharmmCoulCharmmImplicitKokkos,FULL,true,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairLJCharmmCoulCharmmImplicitKokkos,HALF,true,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairLJCharmmCoulCharmmImplicitKokkos,HALFTHREAD,true,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairLJCharmmCoulCharmmImplicitKokkos,FULL,false,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairLJCharmmCoulCharmmImplicitKokkos,HALF,false,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairLJCharmmCoulCharmmImplicitKokkos,HALFTHREAD,false,CoulLongTable<0> >;
+  friend EV_FLOAT pair_compute_neighlist<PairLJCharmmCoulCharmmImplicitKokkos,FULL,CoulLongTable<0> >(PairLJCharmmCoulCharmmImplicitKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJCharmmCoulCharmmImplicitKokkos,HALF,CoulLongTable<0> >(PairLJCharmmCoulCharmmImplicitKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJCharmmCoulCharmmImplicitKokkos,HALFTHREAD,CoulLongTable<0> >(PairLJCharmmCoulCharmmImplicitKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairLJCharmmCoulCharmmImplicitKokkos,CoulLongTable<0> >(PairLJCharmmCoulCharmmImplicitKokkos*,
+                                                            NeighListKokkos<DeviceType>*);
+  friend void pair_virial_fdotr_compute<PairLJCharmmCoulCharmmImplicitKokkos>(PairLJCharmmCoulCharmmImplicitKokkos*);
+
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp
new file mode 100644
index 0000000000..1e270731f1
--- /dev/null
+++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp
@@ -0,0 +1,515 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Ray Shan (SNL)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "pair_lj_charmm_coul_charmm_kokkos.h"
+#include "kokkos.h"
+#include "atom_kokkos.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "integrate.h"
+#include "respa.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define KOKKOS_CUDA_MAX_THREADS 256
+#define KOKKOS_CUDA_MIN_BLOCKS 8
+
+
+#define EWALD_F   1.12837917
+#define EWALD_P   0.3275911
+#define A1        0.254829592
+#define A2       -0.284496736
+#define A3        1.421413741
+#define A4       -1.453152027
+#define A5        1.061405429
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJCharmmCoulCharmmKokkos<DeviceType>::PairLJCharmmCoulCharmmKokkos(LAMMPS *lmp):PairLJCharmmCoulCharmm(lmp)
+{
+  respa_enable = 0;
+
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+  cutsq = NULL;
+  cut_ljsq = 0.0;
+  cut_coulsq = 0.0;
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJCharmmCoulCharmmKokkos<DeviceType>::~PairLJCharmmCoulCharmmKokkos()
+{
+  if (!copymode) {
+    memory->destroy_kokkos(k_eatom,eatom);
+    memory->destroy_kokkos(k_vatom,vatom);
+    k_cutsq = DAT::tdual_ffloat_2d();
+    k_cut_ljsq = DAT::tdual_ffloat_2d();
+    k_cut_coulsq = DAT::tdual_ffloat_2d();
+    memory->sfree(cutsq);
+    //memory->sfree(cut_ljsq);
+    //memory->sfree(cut_coulsq);
+    eatom = NULL;
+    vatom = NULL;
+    cutsq = NULL;
+    cut_ljsq = 0.0;
+    cut_coulsq = 0.0;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCharmmCoulCharmmKokkos<DeviceType>::cleanup_copy() {
+  // WHY needed: this prevents parent copy from deallocating any arrays
+  allocated = 0;
+  cutsq = NULL;
+  cut_ljsq = 0.0;
+  eatom = NULL;
+  vatom = NULL;
+  ftable = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCharmmCoulCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL || neighflag == FULLCLUSTER) no_virial_fdotr_compute = 1;
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_cut_ljsq.template sync<DeviceType>();
+  k_cut_coulsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  q = atomKK->k_q.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  special_lj[0] = force->special_lj[0];
+  special_lj[1] = force->special_lj[1];
+  special_lj[2] = force->special_lj[2];
+  special_lj[3] = force->special_lj[3];
+  special_coul[0] = force->special_coul[0];
+  special_coul[1] = force->special_coul[1];
+  special_coul[2] = force->special_coul[2];
+  special_coul[3] = force->special_coul[3];
+  qqrd2e = force->qqrd2e;
+  newton_pair = force->newton_pair;
+
+  // loop over neighbors of my atoms
+
+  copymode = 1;
+
+  EV_FLOAT ev;
+  if(ncoultablebits)
+    ev = pair_compute<PairLJCharmmCoulCharmmKokkos<DeviceType>,CoulLongTable<1> >
+      (this,(NeighListKokkos<DeviceType>*)list);
+  else
+    ev = pair_compute<PairLJCharmmCoulCharmmKokkos<DeviceType>,CoulLongTable<0> >
+      (this,(NeighListKokkos<DeviceType>*)list);
+
+
+  DeviceType::fence();
+
+  if (eflag) {
+    eng_vdwl += ev.evdwl;
+    eng_coul += ev.ecoul;
+  }
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  copymode = 0;
+}
+
+/* ----------------------------------------------------------------------
+   compute LJ CHARMM pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJCharmmCoulCharmmKokkos<DeviceType>::
+compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype) const {
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT r6inv = r2inv*r2inv*r2inv;
+  F_FLOAT forcelj, switch1, switch2, englj;
+
+  forcelj = r6inv *
+    ((STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1)*r6inv -
+     (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2));
+
+  if (rsq > cut_lj_innersq) {
+    switch1 = (cut_ljsq-rsq) * (cut_ljsq-rsq) *
+              (cut_ljsq + 2.0*rsq - 3.0*cut_lj_innersq) / denom_lj;
+    switch2 = 12.0*rsq * (cut_ljsq-rsq) * (rsq-cut_lj_innersq) / denom_lj;
+    englj = r6inv * 
+	    ((STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3)*r6inv - 
+	     (STACKPARAMS?m_params[itype][jtype].lj4:params(itype,jtype).lj4));
+    forcelj = forcelj*switch1 + englj*switch2;
+  }
+
+  return forcelj*r2inv;
+}
+
+/* ----------------------------------------------------------------------
+   compute LJ CHARMM pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJCharmmCoulCharmmKokkos<DeviceType>::
+compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype) const {
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT r6inv = r2inv*r2inv*r2inv;
+  F_FLOAT englj, switch1; 
+
+  englj = r6inv * 
+    ((STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3)*r6inv -
+     (STACKPARAMS?m_params[itype][jtype].lj4:params(itype,jtype).lj4));
+
+  if (rsq > cut_lj_innersq) {
+    switch1 = (cut_ljsq-rsq) * (cut_ljsq-rsq) *
+      (cut_ljsq + 2.0*rsq - 3.0*cut_lj_innersq) / denom_lj;
+    englj *= switch1;
+  }
+
+  return englj;
+
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS,  class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJCharmmCoulCharmmKokkos<DeviceType>::
+compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
+
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT rinv = sqrt(r2inv);
+  F_FLOAT forcecoul, switch1, switch2;
+
+  forcecoul = qqrd2e*qtmp*q(j) *rinv;
+
+  if (rsq > cut_coul_innersq) {
+    switch1 = (cut_coulsq-rsq) * (cut_coulsq-rsq) *
+              (cut_coulsq + 2.0*rsq - 3.0*cut_coul_innersq) / denom_coul;
+    switch2 = 12.0*rsq * (cut_coulsq-rsq) * (rsq-cut_coul_innersq) / denom_coul;
+    forcecoul *= switch1 + switch2;
+  }
+
+  return forcecoul * r2inv * factor_coul;
+
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJCharmmCoulCharmmKokkos<DeviceType>::
+compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
+
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT rinv = sqrt(r2inv);
+  F_FLOAT ecoul, switch1; 
+
+  ecoul = qqrd2e * qtmp * q(j) * rinv;
+  if (rsq > cut_coul_innersq) {
+    switch1 = (cut_coulsq-rsq) * (cut_coulsq-rsq) *
+              (cut_coulsq + 2.0*rsq - 3.0*cut_coul_innersq) /
+              denom_coul;
+    ecoul *= switch1;
+  }
+
+  return ecoul * factor_coul;
+
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCharmmCoulCharmmKokkos<DeviceType>::allocate()
+{
+  PairLJCharmmCoulCharmm::allocate();
+
+  int n = atom->ntypes;
+
+  memory->destroy(cutsq);
+  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+
+  //memory->destroy(cut_ljsq);
+  memory->create_kokkos(k_cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
+
+  memory->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+  d_cut_coulsq = k_cut_coulsq.template view<DeviceType>();
+
+  k_params = Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>("PairLJCharmmCoulCharmm::params",n+1,n+1);
+  params = k_params.d_view;
+}
+
+template<class DeviceType>
+void PairLJCharmmCoulCharmmKokkos<DeviceType>::init_tables(double cut_coul, double *cut_respa)
+{
+  Pair::init_tables(cut_coul,cut_respa);
+
+  typedef typename ArrayTypes<DeviceType>::t_ffloat_1d table_type;
+  typedef typename ArrayTypes<LMPHostType>::t_ffloat_1d host_table_type;
+
+  int ntable = 1;
+  for (int i = 0; i < ncoultablebits; i++) ntable *= 2;
+
+
+  // Copy rtable and drtable
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = rtable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_rtable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = drtable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_drtable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  // Copy ftable and dftable
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = ftable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_ftable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = dftable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_dftable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  // Copy ctable and dctable
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = ctable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_ctable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = dctable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_dctable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  // Copy etable and detable
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = etable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_etable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = detable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_detable = d_table;
+  }
+}
+
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCharmmCoulCharmmKokkos<DeviceType>::settings(int narg, char **arg)
+{
+  if (narg > 2) error->all(FLERR,"Illegal pair_style command");
+
+  PairLJCharmmCoulCharmm::settings(narg,arg);
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCharmmCoulCharmmKokkos<DeviceType>::init_style()
+{
+  PairLJCharmmCoulCharmm::init_style();
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa)
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  // irequest = neigh request made by parent class
+
+  neighflag = lmp->kokkos->neighflag;
+  int irequest = neighbor->nrequest - 1;
+
+  neighbor->requests[irequest]->
+    kokkos_host = Kokkos::Impl::is_same<DeviceType,LMPHostType>::value &&
+    !Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+  neighbor->requests[irequest]->
+    kokkos_device = Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+
+  if (neighflag == FULL) {
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else if (neighflag == HALF || neighflag == HALFTHREAD) {
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 1;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else {
+    error->all(FLERR,"Cannot use chosen neighbor list style with lj/charmm/coul/charmm/kk");
+  }
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairLJCharmmCoulCharmmKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairLJCharmmCoulCharmm::init_one(i,j);
+  double cut_ljsqm = cut_ljsq;
+  double cut_coulsqm = cut_coulsq;
+
+  k_params.h_view(i,j).lj1 = lj1[i][j];
+  k_params.h_view(i,j).lj2 = lj2[i][j];
+  k_params.h_view(i,j).lj3 = lj3[i][j];
+  k_params.h_view(i,j).lj4 = lj4[i][j];
+  //k_params.h_view(i,j).offset = offset[i][j];
+  k_params.h_view(i,j).cut_ljsq = cut_ljsqm;
+  k_params.h_view(i,j).cut_coulsq = cut_coulsqm;
+
+  k_params.h_view(j,i) = k_params.h_view(i,j);
+  if(i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.h_view(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = cutone*cutone;
+    m_cut_ljsq[j][i] = m_cut_ljsq[i][j] = cut_ljsqm;
+    m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = cut_coulsqm;
+  }
+
+  k_cutsq.h_view(i,j) = cutone*cutone;
+  k_cutsq.template modify<LMPHostType>();
+  k_cut_ljsq.h_view(i,j) = cut_ljsqm;
+  k_cut_ljsq.template modify<LMPHostType>();
+  k_cut_coulsq.h_view(i,j) = cut_coulsqm;
+  k_cut_coulsq.template modify<LMPHostType>();
+  k_params.template modify<LMPHostType>();
+
+  return cutone;
+}
+
+
+
+template class PairLJCharmmCoulCharmmKokkos<LMPDeviceType>;
+#ifdef KOKKOS_HAVE_CUDA
+template class PairLJCharmmCoulCharmmKokkos<LMPHostType>;
+#endif
diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h
new file mode 100644
index 0000000000..74b7629ee3
--- /dev/null
+++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h
@@ -0,0 +1,151 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(lj/charmm/coul/charmm/kk,PairLJCharmmCoulCharmmKokkos<LMPDeviceType>)
+PairStyle(lj/charmm/coul/charmm/kk/device,PairLJCharmmCoulCharmmKokkos<LMPDeviceType>)
+PairStyle(lj/charmm/coul/charmm/kk/host,PairLJCharmmCoulCharmmKokkos<LMPHostType>)
+
+#else
+
+#ifndef LMP_PAIR_LJ_CHARMM_COUL_CHARMM_KOKKOS_H
+#define LMP_PAIR_LJ_CHARMM_COUL_CHARMM_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_lj_charmm_coul_charmm.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairLJCharmmCoulCharmmKokkos : public PairLJCharmmCoulCharmm {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=1};
+  typedef DeviceType device_type;
+  PairLJCharmmCoulCharmmKokkos(class LAMMPS *);
+  ~PairLJCharmmCoulCharmmKokkos();
+
+  void compute(int, int);
+
+  void settings(int, char **);
+  void init_tables(double cut_coul, double *cut_respa);
+  void init_style();
+  double init_one(int, int);
+
+  struct params_lj_coul{
+    params_lj_coul(){cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;};
+    params_lj_coul(int i){cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;};
+    F_FLOAT cut_ljsq,cut_coulsq,lj1,lj2,lj3,lj4,offset;
+  };
+
+ protected:
+  void cleanup_copy();
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j, const int& itype,
+                        const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const;
+
+  Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_lj_coul**,
+    Kokkos::LayoutRight,DeviceType>::t_dev_const params;
+  // hardwired to space for 15 atom types
+  params_lj_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+
+  F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename ArrayTypes<DeviceType>::t_x_array_randomread x;
+  typename ArrayTypes<DeviceType>::t_x_array c_x;
+  typename ArrayTypes<DeviceType>::t_f_array f;
+  typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
+  typename ArrayTypes<DeviceType>::t_float_1d_randomread q;
+
+  DAT::tdual_efloat_1d k_eatom;
+  DAT::tdual_virial_array k_vatom;
+  typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
+  typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
+
+  int newton_pair;
+
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_ljsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_ljsq;
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_coulsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_coulsq;
+
+  typename ArrayTypes<DeviceType>::t_ffloat_1d_randomread
+    d_rtable, d_drtable, d_ftable, d_dftable,
+    d_ctable, d_dctable, d_etable, d_detable;
+  class AtomKokkos *atomKK;
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  double special_coul[4];
+  double special_lj[4];
+  double qqrd2e;
+
+  void allocate();
+
+  friend class PairComputeFunctor<PairLJCharmmCoulCharmmKokkos,FULL,true,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairLJCharmmCoulCharmmKokkos,HALF,true,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairLJCharmmCoulCharmmKokkos,HALFTHREAD,true,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairLJCharmmCoulCharmmKokkos,FULL,false,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairLJCharmmCoulCharmmKokkos,HALF,false,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairLJCharmmCoulCharmmKokkos,HALFTHREAD,false,CoulLongTable<1> >;
+  friend EV_FLOAT pair_compute_neighlist<PairLJCharmmCoulCharmmKokkos,FULL,CoulLongTable<1> >(PairLJCharmmCoulCharmmKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJCharmmCoulCharmmKokkos,HALF,CoulLongTable<1> >(PairLJCharmmCoulCharmmKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJCharmmCoulCharmmKokkos,HALFTHREAD,CoulLongTable<1> >(PairLJCharmmCoulCharmmKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairLJCharmmCoulCharmmKokkos,CoulLongTable<1> >(PairLJCharmmCoulCharmmKokkos*,
+                                                            NeighListKokkos<DeviceType>*);
+  friend class PairComputeFunctor<PairLJCharmmCoulCharmmKokkos,FULL,true,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairLJCharmmCoulCharmmKokkos,HALF,true,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairLJCharmmCoulCharmmKokkos,HALFTHREAD,true,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairLJCharmmCoulCharmmKokkos,FULL,false,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairLJCharmmCoulCharmmKokkos,HALF,false,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairLJCharmmCoulCharmmKokkos,HALFTHREAD,false,CoulLongTable<0> >;
+  friend EV_FLOAT pair_compute_neighlist<PairLJCharmmCoulCharmmKokkos,FULL,CoulLongTable<0> >(PairLJCharmmCoulCharmmKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJCharmmCoulCharmmKokkos,HALF,CoulLongTable<0> >(PairLJCharmmCoulCharmmKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJCharmmCoulCharmmKokkos,HALFTHREAD,CoulLongTable<0> >(PairLJCharmmCoulCharmmKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairLJCharmmCoulCharmmKokkos,CoulLongTable<0> >(PairLJCharmmCoulCharmmKokkos*,
+                                                            NeighListKokkos<DeviceType>*);
+  friend void pair_virial_fdotr_compute<PairLJCharmmCoulCharmmKokkos>(PairLJCharmmCoulCharmmKokkos*);
+
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp
new file mode 100644
index 0000000000..26119671fd
--- /dev/null
+++ b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp
@@ -0,0 +1,534 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Ray Shan (SNL)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "pair_lj_charmm_coul_long_kokkos.h"
+#include "kokkos.h"
+#include "atom_kokkos.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "integrate.h"
+#include "respa.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define KOKKOS_CUDA_MAX_THREADS 256
+#define KOKKOS_CUDA_MIN_BLOCKS 8
+
+
+#define EWALD_F   1.12837917
+#define EWALD_P   0.3275911
+#define A1        0.254829592
+#define A2       -0.284496736
+#define A3        1.421413741
+#define A4       -1.453152027
+#define A5        1.061405429
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJCharmmCoulLongKokkos<DeviceType>::PairLJCharmmCoulLongKokkos(LAMMPS *lmp):PairLJCharmmCoulLong(lmp)
+{
+  respa_enable = 0;
+
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+  cutsq = NULL;
+  cut_ljsq = 0.0;
+  cut_coulsq = 0.0;
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJCharmmCoulLongKokkos<DeviceType>::~PairLJCharmmCoulLongKokkos()
+{
+  if (!copymode) {
+    memory->destroy_kokkos(k_eatom,eatom);
+    memory->destroy_kokkos(k_vatom,vatom);
+    k_cutsq = DAT::tdual_ffloat_2d();
+    k_cut_ljsq = DAT::tdual_ffloat_2d();
+    k_cut_coulsq = DAT::tdual_ffloat_2d();
+    memory->sfree(cutsq);
+    //memory->sfree(cut_ljsq);
+    //memory->sfree(cut_coulsq);
+    eatom = NULL;
+    vatom = NULL;
+    cutsq = NULL;
+    cut_ljsq = 0.0;
+    cut_coulsq = 0.0;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCharmmCoulLongKokkos<DeviceType>::cleanup_copy() {
+  // WHY needed: this prevents parent copy from deallocating any arrays
+  allocated = 0;
+  cutsq = NULL;
+  cut_ljsq = 0.0;
+  eatom = NULL;
+  vatom = NULL;
+  ftable = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCharmmCoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL || neighflag == FULLCLUSTER) no_virial_fdotr_compute = 1;
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_cut_ljsq.template sync<DeviceType>();
+  k_cut_coulsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  q = atomKK->k_q.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  special_lj[0] = force->special_lj[0];
+  special_lj[1] = force->special_lj[1];
+  special_lj[2] = force->special_lj[2];
+  special_lj[3] = force->special_lj[3];
+  special_coul[0] = force->special_coul[0];
+  special_coul[1] = force->special_coul[1];
+  special_coul[2] = force->special_coul[2];
+  special_coul[3] = force->special_coul[3];
+  qqrd2e = force->qqrd2e;
+  newton_pair = force->newton_pair;
+
+  // loop over neighbors of my atoms
+
+  copymode = 1;
+
+  EV_FLOAT ev;
+  if(ncoultablebits)
+    ev = pair_compute<PairLJCharmmCoulLongKokkos<DeviceType>,CoulLongTable<1> >
+      (this,(NeighListKokkos<DeviceType>*)list);
+  else
+    ev = pair_compute<PairLJCharmmCoulLongKokkos<DeviceType>,CoulLongTable<0> >
+      (this,(NeighListKokkos<DeviceType>*)list);
+
+
+  DeviceType::fence();
+
+  if (eflag) {
+    eng_vdwl += ev.evdwl;
+    eng_coul += ev.ecoul;
+  }
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  copymode = 0;
+}
+
+/* ----------------------------------------------------------------------
+   compute LJ CHARMM pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJCharmmCoulLongKokkos<DeviceType>::
+compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype) const {
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT r6inv = r2inv*r2inv*r2inv;
+  F_FLOAT forcelj, switch1, switch2, englj;
+
+  forcelj = r6inv *
+    ((STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1)*r6inv -
+     (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2));
+
+  if (rsq > cut_lj_innersq) {
+    switch1 = (cut_ljsq-rsq) * (cut_ljsq-rsq) *
+              (cut_ljsq + 2.0*rsq - 3.0*cut_lj_innersq) / denom_lj;
+    switch2 = 12.0*rsq * (cut_ljsq-rsq) * (rsq-cut_lj_innersq) / denom_lj;
+    englj = r6inv * 
+	    ((STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3)*r6inv - 
+	     (STACKPARAMS?m_params[itype][jtype].lj4:params(itype,jtype).lj4));
+    forcelj = forcelj*switch1 + englj*switch2;
+  }
+
+  return forcelj*r2inv;
+}
+
+/* ----------------------------------------------------------------------
+   compute LJ CHARMM pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJCharmmCoulLongKokkos<DeviceType>::
+compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype) const {
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT r6inv = r2inv*r2inv*r2inv;
+  F_FLOAT englj, switch1; 
+
+  englj = r6inv * 
+    ((STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3)*r6inv -
+     (STACKPARAMS?m_params[itype][jtype].lj4:params(itype,jtype).lj4));
+
+  if (rsq > cut_lj_innersq) {
+    switch1 = (cut_ljsq-rsq) * (cut_ljsq-rsq) *
+      (cut_ljsq + 2.0*rsq - 3.0*cut_lj_innersq) / denom_lj;
+    englj *= switch1;
+  }
+
+  return englj;
+
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS,  class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJCharmmCoulLongKokkos<DeviceType>::
+compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
+  if(Specialisation::DoTable && rsq > tabinnersq) {
+    union_int_float_t rsq_lookup;
+    rsq_lookup.f = rsq;
+    const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
+    const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable];
+    const F_FLOAT table = d_ftable[itable] + fraction*d_dftable[itable];
+    F_FLOAT forcecoul = qtmp*q[j] * table;
+    if (factor_coul < 1.0) {
+      const F_FLOAT table = d_ctable[itable] + fraction*d_dctable[itable];
+      const F_FLOAT prefactor = qtmp*q[j] * table;
+      forcecoul -= (1.0-factor_coul)*prefactor;
+    }
+    return forcecoul/rsq;
+  } else {
+    const F_FLOAT r = sqrt(rsq);
+    const F_FLOAT grij = g_ewald * r;
+    const F_FLOAT expm2 = exp(-grij*grij);
+    const F_FLOAT t = 1.0 / (1.0 + EWALD_P*grij);
+    const F_FLOAT rinv = 1.0/r;
+    const F_FLOAT erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+    const F_FLOAT prefactor = qqrd2e * qtmp*q[j]*rinv;
+    F_FLOAT forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
+    if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
+
+    return forcecoul*rinv*rinv;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJCharmmCoulLongKokkos<DeviceType>::
+compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
+  if(Specialisation::DoTable) {
+    union_int_float_t rsq_lookup;
+    rsq_lookup.f = rsq;
+    const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
+    const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable];
+    const F_FLOAT table = d_etable[itable] + fraction*d_detable[itable];
+    F_FLOAT ecoul = qtmp*q[j] * table;
+    if (factor_coul < 1.0) {
+      const F_FLOAT table = d_ctable[itable] + fraction*d_dctable[itable];
+      const F_FLOAT prefactor = qtmp*q[j] * table;
+      ecoul -= (1.0-factor_coul)*prefactor;
+    }
+    return ecoul;
+  } else {
+    const F_FLOAT r = sqrt(rsq);
+    const F_FLOAT grij = g_ewald * r;
+    const F_FLOAT expm2 = exp(-grij*grij);
+    const F_FLOAT t = 1.0 / (1.0 + EWALD_P*grij);
+    const F_FLOAT erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+    const F_FLOAT prefactor = qqrd2e * qtmp*q[j]/r;
+    F_FLOAT ecoul = prefactor * erfc;
+    if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
+    return ecoul;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCharmmCoulLongKokkos<DeviceType>::allocate()
+{
+  PairLJCharmmCoulLong::allocate();
+
+  int n = atom->ntypes;
+
+  memory->destroy(cutsq);
+  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+
+  //memory->destroy(cut_ljsq);
+  memory->create_kokkos(k_cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
+
+  memory->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+  d_cut_coulsq = k_cut_coulsq.template view<DeviceType>();
+
+  k_params = Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>("PairLJCharmmCoulLong::params",n+1,n+1);
+  params = k_params.d_view;
+}
+
+template<class DeviceType>
+void PairLJCharmmCoulLongKokkos<DeviceType>::init_tables(double cut_coul, double *cut_respa)
+{
+  Pair::init_tables(cut_coul,cut_respa);
+
+  typedef typename ArrayTypes<DeviceType>::t_ffloat_1d table_type;
+  typedef typename ArrayTypes<LMPHostType>::t_ffloat_1d host_table_type;
+
+  int ntable = 1;
+  for (int i = 0; i < ncoultablebits; i++) ntable *= 2;
+
+
+  // Copy rtable and drtable
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = rtable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_rtable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = drtable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_drtable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  // Copy ftable and dftable
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = ftable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_ftable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = dftable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_dftable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  // Copy ctable and dctable
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = ctable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_ctable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = dctable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_dctable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  // Copy etable and detable
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = etable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_etable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = detable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_detable = d_table;
+  }
+}
+
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCharmmCoulLongKokkos<DeviceType>::settings(int narg, char **arg)
+{
+  if (narg > 2) error->all(FLERR,"Illegal pair_style command");
+
+  PairLJCharmmCoulLong::settings(narg,arg);
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCharmmCoulLongKokkos<DeviceType>::init_style()
+{
+  PairLJCharmmCoulLong::init_style();
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa)
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  // irequest = neigh request made by parent class
+
+  neighflag = lmp->kokkos->neighflag;
+  int irequest = neighbor->nrequest - 1;
+
+  neighbor->requests[irequest]->
+    kokkos_host = Kokkos::Impl::is_same<DeviceType,LMPHostType>::value &&
+    !Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+  neighbor->requests[irequest]->
+    kokkos_device = Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+
+  if (neighflag == FULL) {
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else if (neighflag == HALF || neighflag == HALFTHREAD) {
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 1;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else {
+    error->all(FLERR,"Cannot use chosen neighbor list style with lj/charmm/coul/long/kk");
+  }
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairLJCharmmCoulLongKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairLJCharmmCoulLong::init_one(i,j);
+  double cut_ljsqm = cut_ljsq;
+  double cut_coulsqm = cut_coulsq;
+
+  k_params.h_view(i,j).lj1 = lj1[i][j];
+  k_params.h_view(i,j).lj2 = lj2[i][j];
+  k_params.h_view(i,j).lj3 = lj3[i][j];
+  k_params.h_view(i,j).lj4 = lj4[i][j];
+  //k_params.h_view(i,j).offset = offset[i][j];
+  k_params.h_view(i,j).cut_ljsq = cut_ljsqm;
+  k_params.h_view(i,j).cut_coulsq = cut_coulsqm;
+
+  k_params.h_view(j,i) = k_params.h_view(i,j);
+  if(i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.h_view(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = cutone*cutone;
+    m_cut_ljsq[j][i] = m_cut_ljsq[i][j] = cut_ljsqm;
+    m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = cut_coulsqm;
+  }
+
+  k_cutsq.h_view(i,j) = cutone*cutone;
+  k_cutsq.template modify<LMPHostType>();
+  k_cut_ljsq.h_view(i,j) = cut_ljsqm;
+  k_cut_ljsq.template modify<LMPHostType>();
+  k_cut_coulsq.h_view(i,j) = cut_coulsqm;
+  k_cut_coulsq.template modify<LMPHostType>();
+  k_params.template modify<LMPHostType>();
+
+  return cutone;
+}
+
+
+
+template class PairLJCharmmCoulLongKokkos<LMPDeviceType>;
+#ifdef KOKKOS_HAVE_CUDA
+template class PairLJCharmmCoulLongKokkos<LMPHostType>;
+#endif
diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h
new file mode 100644
index 0000000000..0b9e7d48c6
--- /dev/null
+++ b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h
@@ -0,0 +1,151 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(lj/charmm/coul/long/kk,PairLJCharmmCoulLongKokkos<LMPDeviceType>)
+PairStyle(lj/charmm/coul/long/kk/device,PairLJCharmmCoulLongKokkos<LMPDeviceType>)
+PairStyle(lj/charmm/coul/long/kk/host,PairLJCharmmCoulLongKokkos<LMPHostType>)
+
+#else
+
+#ifndef LMP_PAIR_LJ_CHARMM_COUL_LONG_KOKKOS_H
+#define LMP_PAIR_LJ_CHARMM_COUL_LONG_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_lj_charmm_coul_long.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairLJCharmmCoulLongKokkos : public PairLJCharmmCoulLong {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=1};
+  typedef DeviceType device_type;
+  PairLJCharmmCoulLongKokkos(class LAMMPS *);
+  ~PairLJCharmmCoulLongKokkos();
+
+  void compute(int, int);
+
+  void settings(int, char **);
+  void init_tables(double cut_coul, double *cut_respa);
+  void init_style();
+  double init_one(int, int);
+
+  struct params_lj_coul{
+    params_lj_coul(){cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;};
+    params_lj_coul(int i){cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;};
+    F_FLOAT cut_ljsq,cut_coulsq,lj1,lj2,lj3,lj4,offset;
+  };
+
+ protected:
+  void cleanup_copy();
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j, const int& itype,
+                        const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const;
+
+  Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_lj_coul**,
+    Kokkos::LayoutRight,DeviceType>::t_dev_const params;
+  // hardwired to space for 15 atom types
+  params_lj_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+
+  F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename ArrayTypes<DeviceType>::t_x_array_randomread x;
+  typename ArrayTypes<DeviceType>::t_x_array c_x;
+  typename ArrayTypes<DeviceType>::t_f_array f;
+  typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
+  typename ArrayTypes<DeviceType>::t_float_1d_randomread q;
+
+  DAT::tdual_efloat_1d k_eatom;
+  DAT::tdual_virial_array k_vatom;
+  typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
+  typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
+
+  int newton_pair;
+
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_ljsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_ljsq;
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_coulsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_coulsq;
+
+  typename ArrayTypes<DeviceType>::t_ffloat_1d_randomread
+    d_rtable, d_drtable, d_ftable, d_dftable,
+    d_ctable, d_dctable, d_etable, d_detable;
+  class AtomKokkos *atomKK;
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  double special_coul[4];
+  double special_lj[4];
+  double qqrd2e;
+
+  void allocate();
+
+  friend class PairComputeFunctor<PairLJCharmmCoulLongKokkos,FULL,true,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairLJCharmmCoulLongKokkos,HALF,true,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairLJCharmmCoulLongKokkos,HALFTHREAD,true,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairLJCharmmCoulLongKokkos,FULL,false,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairLJCharmmCoulLongKokkos,HALF,false,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairLJCharmmCoulLongKokkos,HALFTHREAD,false,CoulLongTable<1> >;
+  friend EV_FLOAT pair_compute_neighlist<PairLJCharmmCoulLongKokkos,FULL,CoulLongTable<1> >(PairLJCharmmCoulLongKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJCharmmCoulLongKokkos,HALF,CoulLongTable<1> >(PairLJCharmmCoulLongKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJCharmmCoulLongKokkos,HALFTHREAD,CoulLongTable<1> >(PairLJCharmmCoulLongKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairLJCharmmCoulLongKokkos,CoulLongTable<1> >(PairLJCharmmCoulLongKokkos*,
+                                                            NeighListKokkos<DeviceType>*);
+  friend class PairComputeFunctor<PairLJCharmmCoulLongKokkos,FULL,true,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairLJCharmmCoulLongKokkos,HALF,true,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairLJCharmmCoulLongKokkos,HALFTHREAD,true,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairLJCharmmCoulLongKokkos,FULL,false,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairLJCharmmCoulLongKokkos,HALF,false,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairLJCharmmCoulLongKokkos,HALFTHREAD,false,CoulLongTable<0> >;
+  friend EV_FLOAT pair_compute_neighlist<PairLJCharmmCoulLongKokkos,FULL,CoulLongTable<0> >(PairLJCharmmCoulLongKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJCharmmCoulLongKokkos,HALF,CoulLongTable<0> >(PairLJCharmmCoulLongKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJCharmmCoulLongKokkos,HALFTHREAD,CoulLongTable<0> >(PairLJCharmmCoulLongKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairLJCharmmCoulLongKokkos,CoulLongTable<0> >(PairLJCharmmCoulLongKokkos*,
+                                                            NeighListKokkos<DeviceType>*);
+  friend void pair_virial_fdotr_compute<PairLJCharmmCoulLongKokkos>(PairLJCharmmCoulLongKokkos*);
+
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp
new file mode 100644
index 0000000000..283b88b579
--- /dev/null
+++ b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp
@@ -0,0 +1,354 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "pair_lj_class2_coul_cut_kokkos.h"
+#include "kokkos.h"
+#include "atom_kokkos.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "integrate.h"
+#include "respa.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define KOKKOS_CUDA_MAX_THREADS 256
+#define KOKKOS_CUDA_MIN_BLOCKS 8
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJClass2CoulCutKokkos<DeviceType>::PairLJClass2CoulCutKokkos(LAMMPS *lmp):PairLJClass2CoulCut(lmp)
+{
+  respa_enable = 0;
+
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+  cutsq = NULL;
+  cut_ljsq = NULL;
+  cut_coulsq = NULL;
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJClass2CoulCutKokkos<DeviceType>::~PairLJClass2CoulCutKokkos()
+{
+  if (!copymode) {
+    memory->destroy_kokkos(k_cutsq, cutsq);
+    memory->destroy_kokkos(k_cut_ljsq, cut_ljsq);
+    memory->destroy_kokkos(k_cut_coulsq, cut_coulsq);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJClass2CoulCutKokkos<DeviceType>::cleanup_copy() {
+  // WHY needed: this prevents parent copy from deallocating any arrays
+  allocated = 0;
+  cutsq = NULL;
+  cut_ljsq = NULL;
+  cut_coulsq = NULL;
+  eatom = NULL;
+  vatom = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJClass2CoulCutKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL || neighflag == FULLCLUSTER) no_virial_fdotr_compute = 1;
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_cut_ljsq.template sync<DeviceType>();
+  k_cut_coulsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  q = atomKK->k_q.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  special_lj[0] = force->special_lj[0];
+  special_lj[1] = force->special_lj[1];
+  special_lj[2] = force->special_lj[2];
+  special_lj[3] = force->special_lj[3];
+  special_coul[0] = force->special_coul[0];
+  special_coul[1] = force->special_coul[1];
+  special_coul[2] = force->special_coul[2];
+  special_coul[3] = force->special_coul[3];
+  qqrd2e = force->qqrd2e;
+  newton_pair = force->newton_pair;
+
+  // loop over neighbors of my atoms
+
+  copymode = 1;
+
+  EV_FLOAT ev = pair_compute<PairLJClass2CoulCutKokkos<DeviceType>,void >
+    (this,(NeighListKokkos<DeviceType>*)list);
+
+  DeviceType::fence();
+
+  if (eflag) {
+    eng_vdwl += ev.evdwl;
+    eng_coul += ev.ecoul;
+  }
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+
+  copymode = 0;
+}
+
+/* ----------------------------------------------------------------------
+   compute LJ 12-6 pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJClass2CoulCutKokkos<DeviceType>::
+compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype) const {
+  (void) i;
+  (void) j;
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT rinv = sqrt(r2inv);
+  const F_FLOAT r3inv = r2inv*rinv;
+  const F_FLOAT r6inv = r3inv*r3inv;
+
+  const F_FLOAT forcelj = r6inv *
+    ((STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1)*r3inv -
+     (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2));
+
+  return forcelj*r2inv;
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJClass2CoulCutKokkos<DeviceType>::
+compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT rinv = sqrt(r2inv);
+  F_FLOAT forcecoul;
+
+  forcecoul = qqrd2e*qtmp*q(j) *rinv;
+
+  return factor_coul*forcecoul*r2inv;
+}
+
+/* ----------------------------------------------------------------------
+   compute LJ 12-6 pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJClass2CoulCutKokkos<DeviceType>::
+compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype) const {
+  (void) i;
+  (void) j;
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT rinv = sqrt(r2inv);
+  const F_FLOAT r3inv = r2inv*rinv;
+  const F_FLOAT r6inv = r3inv*r3inv;
+
+  return r6inv*((STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3)*r3inv -
+                (STACKPARAMS?m_params[itype][jtype].lj4:params(itype,jtype).lj4)) -
+                (STACKPARAMS?m_params[itype][jtype].offset:params(itype,jtype).offset);
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJClass2CoulCutKokkos<DeviceType>::
+compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT rinv = sqrt(r2inv);
+
+  return factor_coul*qqrd2e*qtmp*q(j)*rinv;
+
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJClass2CoulCutKokkos<DeviceType>::allocate()
+{
+  PairLJClass2CoulCut::allocate();
+
+  int n = atom->ntypes;
+  memory->destroy(cutsq);
+  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+  memory->destroy(cut_ljsq);
+  memory->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
+  memory->destroy(cut_coulsq);
+  memory->create_kokkos(k_cut_coulsq,cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+  d_cut_coulsq = k_cut_coulsq.template view<DeviceType>();
+  k_params = Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>("PairLJClass2CoulCut::params",n+1,n+1);
+  params = k_params.d_view;
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJClass2CoulCutKokkos<DeviceType>::settings(int narg, char **arg)
+{
+  if (narg > 2) error->all(FLERR,"Illegal pair_style command");
+
+  PairLJClass2CoulCut::settings(1,arg);
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJClass2CoulCutKokkos<DeviceType>::init_style()
+{
+  PairLJClass2CoulCut::init_style();
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa)
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  // irequest = neigh request made by parent class
+
+  neighflag = lmp->kokkos->neighflag;
+  int irequest = neighbor->nrequest - 1;
+
+  neighbor->requests[irequest]->
+    kokkos_host = Kokkos::Impl::is_same<DeviceType,LMPHostType>::value &&
+    !Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+  neighbor->requests[irequest]->
+    kokkos_device = Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+
+  if (neighflag == FULL) {
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else if (neighflag == HALF || neighflag == HALFTHREAD) {
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 1;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else if (neighflag == N2) {
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 0;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else if (neighflag == FULLCLUSTER) {
+    neighbor->requests[irequest]->full_cluster = 1;
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+  } else {
+    error->all(FLERR,"Cannot use chosen neighbor list style with lj/class2/coul/cut/kk");
+  }
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairLJClass2CoulCutKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairLJClass2CoulCut::init_one(i,j);
+  double cut_ljsqm = cut_ljsq[i][j];
+  double cut_coulsqm = cut_coulsq[i][j];
+
+  k_params.h_view(i,j).lj1 = lj1[i][j];
+  k_params.h_view(i,j).lj2 = lj2[i][j];
+  k_params.h_view(i,j).lj3 = lj3[i][j];
+  k_params.h_view(i,j).lj4 = lj4[i][j];
+  k_params.h_view(i,j).offset = offset[i][j];
+  k_params.h_view(i,j).cut_ljsq = cut_ljsqm;
+  k_params.h_view(i,j).cut_coulsq = cut_coulsqm;
+
+  k_params.h_view(j,i) = k_params.h_view(i,j);
+  if(i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.h_view(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = cutone*cutone;
+    m_cut_ljsq[j][i] = m_cut_ljsq[i][j] = cut_ljsqm;
+    m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = cut_coulsqm;
+  }
+  k_cutsq.h_view(i,j) = cutone*cutone;
+  k_cutsq.template modify<LMPHostType>();
+  k_cut_ljsq.h_view(i,j) = cut_ljsqm;
+  k_cut_ljsq.template modify<LMPHostType>();
+  k_cut_coulsq.h_view(i,j) = cut_coulsqm;
+  k_cut_coulsq.template modify<LMPHostType>();
+  k_params.template modify<LMPHostType>();
+
+  return cutone;
+}
+
+
+
+template class PairLJClass2CoulCutKokkos<LMPDeviceType>;
+#ifdef KOKKOS_HAVE_CUDA
+template class PairLJClass2CoulCutKokkos<LMPHostType>;
+#endif
diff --git a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h
new file mode 100644
index 0000000000..ddbde32075
--- /dev/null
+++ b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h
@@ -0,0 +1,131 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(lj/class2/coul/cut/kk,PairLJClass2CoulCutKokkos<LMPDeviceType>)
+PairStyle(lj/class2/coul/cut/kk/device,PairLJClass2CoulCutKokkos<LMPDeviceType>)
+PairStyle(lj/class2/coul/cut/kk/host,PairLJClass2CoulCutKokkos<LMPHostType>)
+
+#else
+
+#ifndef LMP_PAIR_LJ_CLASS2_COUL_CUT_KOKKOS_H
+#define LMP_PAIR_LJ_CLASS2_COUL_CUT_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_lj_class2_coul_cut.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairLJClass2CoulCutKokkos : public PairLJClass2CoulCut {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=1};
+  typedef DeviceType device_type;
+  PairLJClass2CoulCutKokkos(class LAMMPS *);
+  ~PairLJClass2CoulCutKokkos();
+
+  void compute(int, int);
+
+  void settings(int, char **);
+  void init_style();
+  double init_one(int, int);
+
+  struct params_lj_coul{
+    params_lj_coul(){cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;};
+    params_lj_coul(int i){cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;};
+    F_FLOAT cut_ljsq,cut_coulsq,lj1,lj2,lj3,lj4,offset;
+  };
+
+ protected:
+  void cleanup_copy();
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const;
+
+  Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_lj_coul**,
+    Kokkos::LayoutRight,DeviceType>::t_dev_const params;
+  // hardwired to space for 15 atom types
+  params_lj_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+
+  F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename ArrayTypes<DeviceType>::t_x_array_randomread x;
+  typename ArrayTypes<DeviceType>::t_x_array c_x;
+  typename ArrayTypes<DeviceType>::t_f_array f;
+  typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
+  typename ArrayTypes<DeviceType>::t_float_1d_randomread q;
+  typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
+  typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
+
+  int newton_pair;
+
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_ljsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_ljsq;
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_coulsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_coulsq;
+
+  class AtomKokkos *atomKK;
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  double special_coul[4];
+  double special_lj[4];
+  double qqrd2e;
+
+  void allocate();
+  friend class PairComputeFunctor<PairLJClass2CoulCutKokkos,FULL,true>;
+  friend class PairComputeFunctor<PairLJClass2CoulCutKokkos,HALF,true>;
+  friend class PairComputeFunctor<PairLJClass2CoulCutKokkos,HALFTHREAD,true>;
+  friend class PairComputeFunctor<PairLJClass2CoulCutKokkos,FULL,false>;
+  friend class PairComputeFunctor<PairLJClass2CoulCutKokkos,HALF,false>;
+  friend class PairComputeFunctor<PairLJClass2CoulCutKokkos,HALFTHREAD,false>;
+  friend EV_FLOAT pair_compute_neighlist<PairLJClass2CoulCutKokkos,FULL,void>(PairLJClass2CoulCutKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJClass2CoulCutKokkos,HALF,void>(PairLJClass2CoulCutKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJClass2CoulCutKokkos,HALFTHREAD,void>(PairLJClass2CoulCutKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairLJClass2CoulCutKokkos,void>(PairLJClass2CoulCutKokkos*,
+                                                            NeighListKokkos<DeviceType>*);
+
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp
new file mode 100644
index 0000000000..6bfba03b1b
--- /dev/null
+++ b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp
@@ -0,0 +1,503 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "pair_lj_class2_coul_long_kokkos.h"
+#include "kokkos.h"
+#include "atom_kokkos.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "integrate.h"
+#include "respa.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define KOKKOS_CUDA_MAX_THREADS 256
+#define KOKKOS_CUDA_MIN_BLOCKS 8
+
+
+#define EWALD_F   1.12837917
+#define EWALD_P   0.3275911
+#define A1        0.254829592
+#define A2       -0.284496736
+#define A3        1.421413741
+#define A4       -1.453152027
+#define A5        1.061405429
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJClass2CoulLongKokkos<DeviceType>::PairLJClass2CoulLongKokkos(LAMMPS *lmp):PairLJClass2CoulLong(lmp)
+{
+  respa_enable = 0;
+
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+  cutsq = NULL;
+  cut_ljsq = NULL;
+  cut_coulsq = 0.0;
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJClass2CoulLongKokkos<DeviceType>::~PairLJClass2CoulLongKokkos()
+{
+  if (!copymode){
+    memory->destroy_kokkos(k_cutsq, cutsq);
+    memory->destroy_kokkos(k_cut_ljsq, cut_ljsq);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJClass2CoulLongKokkos<DeviceType>::cleanup_copy() {
+  // WHY needed: this prevents parent copy from deallocating any arrays
+  allocated = 0;
+  cutsq = NULL;
+  cut_ljsq = NULL;
+  eatom = NULL;
+  vatom = NULL;
+  ftable = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJClass2CoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL || neighflag == FULLCLUSTER) no_virial_fdotr_compute = 1;
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_cut_ljsq.template sync<DeviceType>();
+  k_cut_coulsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  q = atomKK->k_q.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  special_lj[0] = force->special_lj[0];
+  special_lj[1] = force->special_lj[1];
+  special_lj[2] = force->special_lj[2];
+  special_lj[3] = force->special_lj[3];
+  special_coul[0] = force->special_coul[0];
+  special_coul[1] = force->special_coul[1];
+  special_coul[2] = force->special_coul[2];
+  special_coul[3] = force->special_coul[3];
+  qqrd2e = force->qqrd2e;
+  newton_pair = force->newton_pair;
+
+  // loop over neighbors of my atoms
+
+  copymode = 1;
+
+  EV_FLOAT ev;
+  if(ncoultablebits)
+    ev = pair_compute<PairLJClass2CoulLongKokkos<DeviceType>,CoulLongTable<1> >
+      (this,(NeighListKokkos<DeviceType>*)list);
+  else
+    ev = pair_compute<PairLJClass2CoulLongKokkos<DeviceType>,CoulLongTable<0> >
+      (this,(NeighListKokkos<DeviceType>*)list);
+
+
+  DeviceType::fence();
+
+  if (eflag) {
+    eng_vdwl += ev.evdwl;
+    eng_coul += ev.ecoul;
+  }
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  copymode = 0;
+}
+
+/* ----------------------------------------------------------------------
+   compute LJ 12-6 pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJClass2CoulLongKokkos<DeviceType>::
+compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype) const {
+  (void) i;
+  (void) j;
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT rinv = sqrt(r2inv);
+  const F_FLOAT r3inv = r2inv*rinv;
+  const F_FLOAT r6inv = r3inv*r3inv;
+
+  const F_FLOAT forcelj = r6inv *
+    ((STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1)*r3inv -
+     (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2));
+
+  return forcelj*r2inv;
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS,  class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJClass2CoulLongKokkos<DeviceType>::
+compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
+  if(Specialisation::DoTable && rsq > tabinnersq) {
+    union_int_float_t rsq_lookup;
+    rsq_lookup.f = rsq;
+    const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
+    const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable];
+    const F_FLOAT table = d_ftable[itable] + fraction*d_dftable[itable];
+    F_FLOAT forcecoul = qtmp*q[j] * table;
+    if (factor_coul < 1.0) {
+      const F_FLOAT table = d_ctable[itable] + fraction*d_dctable[itable];
+      const F_FLOAT prefactor = qtmp*q[j] * table;
+      forcecoul -= (1.0-factor_coul)*prefactor;
+    }
+    return forcecoul/rsq;
+  } else {
+    const F_FLOAT r = sqrt(rsq);
+    const F_FLOAT grij = g_ewald * r;
+    const F_FLOAT expm2 = exp(-grij*grij);
+    const F_FLOAT t = 1.0 / (1.0 + EWALD_P*grij);
+    const F_FLOAT rinv = 1.0/r;
+    const F_FLOAT erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+    const F_FLOAT prefactor = qqrd2e * qtmp*q[j]*rinv;
+    F_FLOAT forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
+    if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
+
+    return forcecoul*rinv*rinv;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   compute LJ 12-6 pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJClass2CoulLongKokkos<DeviceType>::
+compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype) const {
+  (void) i;
+  (void) j;
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT rinv = sqrt(r2inv);
+  const F_FLOAT r3inv = r2inv*rinv;
+  const F_FLOAT r6inv = r3inv*r3inv;
+
+  return r6inv*((STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3)*r3inv -
+                (STACKPARAMS?m_params[itype][jtype].lj4:params(itype,jtype).lj4)) -
+                (STACKPARAMS?m_params[itype][jtype].offset:params(itype,jtype).offset);
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJClass2CoulLongKokkos<DeviceType>::
+compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
+  if(Specialisation::DoTable) {
+    union_int_float_t rsq_lookup;
+    rsq_lookup.f = rsq;
+    const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
+    const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable];
+    const F_FLOAT table = d_etable[itable] + fraction*d_detable[itable];
+    F_FLOAT ecoul = qtmp*q[j] * table;
+    if (factor_coul < 1.0) {
+      const F_FLOAT table = d_ctable[itable] + fraction*d_dctable[itable];
+      const F_FLOAT prefactor = qtmp*q[j] * table;
+      ecoul -= (1.0-factor_coul)*prefactor;
+    }
+    return ecoul;
+  } else {
+    const F_FLOAT r = sqrt(rsq);
+    const F_FLOAT grij = g_ewald * r;
+    const F_FLOAT expm2 = exp(-grij*grij);
+    const F_FLOAT t = 1.0 / (1.0 + EWALD_P*grij);
+    const F_FLOAT erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+    const F_FLOAT prefactor = qqrd2e * qtmp*q[j]/r;
+    F_FLOAT ecoul = prefactor * erfc;
+    if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
+    return ecoul;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJClass2CoulLongKokkos<DeviceType>::allocate()
+{
+  PairLJClass2CoulLong::allocate();
+
+  int n = atom->ntypes;
+  memory->destroy(cutsq);
+  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+  memory->destroy(cut_ljsq);
+  memory->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
+
+  memory->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+  d_cut_coulsq = k_cut_coulsq.template view<DeviceType>();
+  k_params = Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>("PairLJClass2CoulLong::params",n+1,n+1);
+  params = k_params.d_view;
+}
+
+template<class DeviceType>
+void PairLJClass2CoulLongKokkos<DeviceType>::init_tables(double cut_coul, double *cut_respa)
+{
+  Pair::init_tables(cut_coul,cut_respa);
+
+  typedef typename ArrayTypes<DeviceType>::t_ffloat_1d table_type;
+  typedef typename ArrayTypes<LMPHostType>::t_ffloat_1d host_table_type;
+
+  int ntable = 1;
+  for (int i = 0; i < ncoultablebits; i++) ntable *= 2;
+
+
+  // Copy rtable and drtable
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = rtable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_rtable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = drtable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_drtable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  // Copy ftable and dftable
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = ftable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_ftable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = dftable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_dftable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  // Copy ctable and dctable
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = ctable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_ctable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = dctable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_dctable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  // Copy etable and detable
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = etable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_etable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = detable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_detable = d_table;
+  }
+}
+
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJClass2CoulLongKokkos<DeviceType>::settings(int narg, char **arg)
+{
+  if (narg > 2) error->all(FLERR,"Illegal pair_style command");
+
+  PairLJClass2CoulLong::settings(narg,arg);
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJClass2CoulLongKokkos<DeviceType>::init_style()
+{
+  PairLJClass2CoulLong::init_style();
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa)
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  // irequest = neigh request made by parent class
+
+  neighflag = lmp->kokkos->neighflag;
+  int irequest = neighbor->nrequest - 1;
+
+  neighbor->requests[irequest]->
+    kokkos_host = Kokkos::Impl::is_same<DeviceType,LMPHostType>::value &&
+    !Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+  neighbor->requests[irequest]->
+    kokkos_device = Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+
+  if (neighflag == FULL) {
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else if (neighflag == HALF || neighflag == HALFTHREAD) {
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 1;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else {
+    error->all(FLERR,"Cannot use chosen neighbor list style with lj/class2/coul/long/kk");
+  }
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairLJClass2CoulLongKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairLJClass2CoulLong::init_one(i,j);
+  double cut_ljsqm = cut_ljsq[i][j];
+  double cut_coulsqm = cut_coulsq;
+
+  k_params.h_view(i,j).lj1 = lj1[i][j];
+  k_params.h_view(i,j).lj2 = lj2[i][j];
+  k_params.h_view(i,j).lj3 = lj3[i][j];
+  k_params.h_view(i,j).lj4 = lj4[i][j];
+  k_params.h_view(i,j).offset = offset[i][j];
+  k_params.h_view(i,j).cut_ljsq = cut_ljsqm;
+  k_params.h_view(i,j).cut_coulsq = cut_coulsqm;
+
+  k_params.h_view(j,i) = k_params.h_view(i,j);
+  if(i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.h_view(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = cutone*cutone;
+    m_cut_ljsq[j][i] = m_cut_ljsq[i][j] = cut_ljsqm;
+    m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = cut_coulsqm;
+  }
+
+  k_cutsq.h_view(i,j) = cutone*cutone;
+  k_cutsq.template modify<LMPHostType>();
+  k_cut_ljsq.h_view(i,j) = cut_ljsqm;
+  k_cut_ljsq.template modify<LMPHostType>();
+  k_cut_coulsq.h_view(i,j) = cut_coulsqm;
+  k_cut_coulsq.template modify<LMPHostType>();
+  k_params.template modify<LMPHostType>();
+
+  return cutone;
+}
+
+
+
+template class PairLJClass2CoulLongKokkos<LMPDeviceType>;
+#ifdef KOKKOS_HAVE_CUDA
+template class PairLJClass2CoulLongKokkos<LMPHostType>;
+#endif
diff --git a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h
new file mode 100644
index 0000000000..7f9b3ebc50
--- /dev/null
+++ b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h
@@ -0,0 +1,147 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(lj/class2/coul/long/kk,PairLJClass2CoulLongKokkos<LMPDeviceType>)
+PairStyle(lj/class2/coul/long/kk/device,PairLJClass2CoulLongKokkos<LMPDeviceType>)
+PairStyle(lj/class2/coul/long/kk/host,PairLJClass2CoulLongKokkos<LMPHostType>)
+
+#else
+
+#ifndef LMP_PAIR_LJ_CLASS2_COUL_LONG_KOKKOS_H
+#define LMP_PAIR_LJ_CLASS2_COUL_LONG_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_lj_class2_coul_long.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairLJClass2CoulLongKokkos : public PairLJClass2CoulLong {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=1};
+  typedef DeviceType device_type;
+  PairLJClass2CoulLongKokkos(class LAMMPS *);
+  ~PairLJClass2CoulLongKokkos();
+
+  void compute(int, int);
+
+  void settings(int, char **);
+  void init_tables(double cut_coul, double *cut_respa);
+  void init_style();
+  double init_one(int, int);
+
+  struct params_lj_coul{
+    params_lj_coul(){cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;};
+    params_lj_coul(int i){cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;};
+    F_FLOAT cut_ljsq,cut_coulsq,lj1,lj2,lj3,lj4,offset;
+  };
+
+ protected:
+  void cleanup_copy();
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j, const int& itype,
+                        const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const;
+
+  Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_lj_coul**,
+    Kokkos::LayoutRight,DeviceType>::t_dev_const params;
+  // hardwired to space for 15 atom types
+  params_lj_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+
+  F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename ArrayTypes<DeviceType>::t_x_array_randomread x;
+  typename ArrayTypes<DeviceType>::t_x_array c_x;
+  typename ArrayTypes<DeviceType>::t_f_array f;
+  typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
+  typename ArrayTypes<DeviceType>::t_float_1d_randomread q;
+  typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
+  typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
+
+  int newton_pair;
+
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_ljsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_ljsq;
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_coulsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_coulsq;
+
+  typename ArrayTypes<DeviceType>::t_ffloat_1d_randomread
+    d_rtable, d_drtable, d_ftable, d_dftable,
+    d_ctable, d_dctable, d_etable, d_detable;
+  class AtomKokkos *atomKK;
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  double special_coul[4];
+  double special_lj[4];
+  double qqrd2e;
+
+  void allocate();
+  friend class PairComputeFunctor<PairLJClass2CoulLongKokkos,FULL,true,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairLJClass2CoulLongKokkos,HALF,true,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairLJClass2CoulLongKokkos,HALFTHREAD,true,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairLJClass2CoulLongKokkos,FULL,false,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairLJClass2CoulLongKokkos,HALF,false,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairLJClass2CoulLongKokkos,HALFTHREAD,false,CoulLongTable<1> >;
+  friend EV_FLOAT pair_compute_neighlist<PairLJClass2CoulLongKokkos,FULL,CoulLongTable<1> >(PairLJClass2CoulLongKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJClass2CoulLongKokkos,HALF,CoulLongTable<1> >(PairLJClass2CoulLongKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJClass2CoulLongKokkos,HALFTHREAD,CoulLongTable<1> >(PairLJClass2CoulLongKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairLJClass2CoulLongKokkos,CoulLongTable<1> >(PairLJClass2CoulLongKokkos*,
+                                                            NeighListKokkos<DeviceType>*);
+  friend class PairComputeFunctor<PairLJClass2CoulLongKokkos,FULL,true,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairLJClass2CoulLongKokkos,HALF,true,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairLJClass2CoulLongKokkos,HALFTHREAD,true,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairLJClass2CoulLongKokkos,FULL,false,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairLJClass2CoulLongKokkos,HALF,false,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairLJClass2CoulLongKokkos,HALFTHREAD,false,CoulLongTable<0> >;
+  friend EV_FLOAT pair_compute_neighlist<PairLJClass2CoulLongKokkos,FULL,CoulLongTable<0> >(PairLJClass2CoulLongKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJClass2CoulLongKokkos,HALF,CoulLongTable<0> >(PairLJClass2CoulLongKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJClass2CoulLongKokkos,HALFTHREAD,CoulLongTable<0> >(PairLJClass2CoulLongKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairLJClass2CoulLongKokkos,CoulLongTable<0> >(PairLJClass2CoulLongKokkos*,
+                                                            NeighListKokkos<DeviceType>*);
+  friend void pair_virial_fdotr_compute<PairLJClass2CoulLongKokkos>(PairLJClass2CoulLongKokkos*);
+
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/KOKKOS/pair_lj_class2_kokkos.cpp b/src/KOKKOS/pair_lj_class2_kokkos.cpp
new file mode 100644
index 0000000000..62d228dfb1
--- /dev/null
+++ b/src/KOKKOS/pair_lj_class2_kokkos.cpp
@@ -0,0 +1,281 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Ray Shan (SNL)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "pair_lj_class2_kokkos.h"
+#include "kokkos.h"
+#include "atom_kokkos.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "integrate.h"
+#include "respa.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define KOKKOS_CUDA_MAX_THREADS 256
+#define KOKKOS_CUDA_MIN_BLOCKS 8
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJClass2Kokkos<DeviceType>::PairLJClass2Kokkos(LAMMPS *lmp) : PairLJClass2(lmp)
+{
+  respa_enable = 0;
+
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+  cutsq = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJClass2Kokkos<DeviceType>::~PairLJClass2Kokkos()
+{
+  if (allocated) {
+    k_cutsq = DAT::tdual_ffloat_2d();
+    memory->sfree(cutsq);
+    cutsq = NULL;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJClass2Kokkos<DeviceType>::cleanup_copy() {
+  // WHY needed: this prevents parent copy from deallocating any arrays
+  allocated = 0;
+  cutsq = NULL;
+  eatom = NULL;
+  vatom = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJClass2Kokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+
+  if (neighflag == FULL || neighflag == FULLCLUSTER) no_virial_fdotr_compute = 1;
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  tag = atomKK->k_tag.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  newton_pair = force->newton_pair;
+  special_lj[0] = force->special_lj[0];
+  special_lj[1] = force->special_lj[1];
+  special_lj[2] = force->special_lj[2];
+  special_lj[3] = force->special_lj[3];
+
+  // loop over neighbors of my atoms
+
+  EV_FLOAT ev = pair_compute<PairLJClass2Kokkos<DeviceType>,void >(this,(NeighListKokkos<DeviceType>*)list);
+  DeviceType::fence();
+
+  if (eflag) eng_vdwl += ev.evdwl;
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+}
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJClass2Kokkos<DeviceType>::
+compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
+  (void) i;
+  (void) j;
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT rinv = sqrt(r2inv);
+  const F_FLOAT r3inv = r2inv*rinv;
+  const F_FLOAT r6inv = r3inv*r3inv;
+
+  const F_FLOAT forcelj = r6inv *
+    ((STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1)*r3inv -
+     (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2));
+
+  return forcelj*r2inv;
+
+}
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJClass2Kokkos<DeviceType>::
+compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
+  (void) i;
+  (void) j;
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT rinv = sqrt(r2inv);
+  const F_FLOAT r3inv = r2inv*rinv;
+  const F_FLOAT r6inv = r3inv*r3inv;
+
+  return r6inv*((STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3)*r3inv -
+                (STACKPARAMS?m_params[itype][jtype].lj4:params(itype,jtype).lj4)) -
+                (STACKPARAMS?m_params[itype][jtype].offset:params(itype,jtype).offset);
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJClass2Kokkos<DeviceType>::allocate()
+{
+  PairLJClass2::allocate();
+
+  int n = atom->ntypes;
+  memory->destroy(cutsq);
+  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+  k_params = Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>("PairLJClass2::params",n+1,n+1);
+  params = k_params.d_view;
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJClass2Kokkos<DeviceType>::settings(int narg, char **arg)
+{
+  if (narg > 2) error->all(FLERR,"Illegal pair_style command");
+
+  PairLJClass2::settings(1,arg);
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJClass2Kokkos<DeviceType>::init_style()
+{
+  PairLJClass2::init_style();
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa) 
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  // irequest = neigh request made by parent class
+
+  neighflag = lmp->kokkos->neighflag;
+  int irequest = neighbor->nrequest - 1;
+
+  neighbor->requests[irequest]->
+    kokkos_host = Kokkos::Impl::is_same<DeviceType,LMPHostType>::value && 
+    !Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+  neighbor->requests[irequest]->
+    kokkos_device = Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+
+  if (neighflag == FULL) {
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else if (neighflag == HALF || neighflag == HALFTHREAD) {
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 1;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else if (neighflag == N2) {
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 0;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else if (neighflag == FULLCLUSTER) {
+    neighbor->requests[irequest]->full_cluster = 1;
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+  } else {
+    error->all(FLERR,"Cannot use chosen neighbor list style with lj/class2/kk");
+  }
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairLJClass2Kokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairLJClass2::init_one(i,j);
+
+  k_params.h_view(i,j).lj1 = lj1[i][j];
+  k_params.h_view(i,j).lj2 = lj2[i][j];
+  k_params.h_view(i,j).lj3 = lj3[i][j];
+  k_params.h_view(i,j).lj4 = lj4[i][j];
+  k_params.h_view(i,j).offset = offset[i][j];
+  k_params.h_view(i,j).cutsq = cutone*cutone;
+  k_params.h_view(j,i) = k_params.h_view(i,j);
+  if(i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.h_view(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = cutone*cutone;
+  }
+  k_cutsq.h_view(i,j) = cutone*cutone;
+  k_cutsq.template modify<LMPHostType>();
+  k_params.template modify<LMPHostType>();
+
+  return cutone;
+}
+
+
+
+template class PairLJClass2Kokkos<LMPDeviceType>;
+#ifdef KOKKOS_HAVE_CUDA
+template class PairLJClass2Kokkos<LMPHostType>;
+#endif
diff --git a/src/KOKKOS/pair_lj_class2_kokkos.h b/src/KOKKOS/pair_lj_class2_kokkos.h
new file mode 100644
index 0000000000..79556acc20
--- /dev/null
+++ b/src/KOKKOS/pair_lj_class2_kokkos.h
@@ -0,0 +1,125 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(lj/class2/kk,PairLJClass2Kokkos<LMPDeviceType>)
+PairStyle(lj/class2/kk/device,PairLJClass2Kokkos<LMPDeviceType>)
+PairStyle(lj/class2/kk/host,PairLJClass2Kokkos<LMPHostType>)
+
+#else
+
+#ifndef LMP_PAIR_LJ_CLASS2_KOKKOS_H
+#define LMP_PAIR_LJ_CLASS2_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_lj_class2.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairLJClass2Kokkos : public PairLJClass2 {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2|FULLCLUSTER};
+  enum {COUL_FLAG=0};
+  typedef DeviceType device_type;
+  PairLJClass2Kokkos(class LAMMPS *);
+  ~PairLJClass2Kokkos();
+
+  void compute(int, int);
+
+  void settings(int, char **);
+  void init_style();
+  double init_one(int, int);
+
+  struct params_lj{
+    params_lj(){cutsq=0,lj1=0;lj2=0;lj3=0;lj4=0;offset=0;};
+    params_lj(int i){cutsq=0,lj1=0;lj2=0;lj3=0;lj4=0;offset=0;};
+    F_FLOAT cutsq,lj1,lj2,lj3,lj4,offset;
+  };
+
+ protected:
+  void cleanup_copy();
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
+    return 0.0;
+  }
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j, const int& itype,
+                        const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
+    return 0.0;
+  }
+
+  Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>::t_dev_const params;
+  params_lj m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];  // hardwired to space for 15 atom types
+  F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename ArrayTypes<DeviceType>::t_x_array_randomread x;
+  typename ArrayTypes<DeviceType>::t_x_array c_x;
+  typename ArrayTypes<DeviceType>::t_f_array f;
+  typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
+  typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
+  typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
+  typename ArrayTypes<DeviceType>::t_tagint_1d tag;
+
+  int newton_pair;
+  double special_lj[4];
+
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
+
+  class AtomKokkos *atomKK;
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  void allocate();
+  friend class PairComputeFunctor<PairLJClass2Kokkos,FULL,true>;
+  friend class PairComputeFunctor<PairLJClass2Kokkos,HALF,true>;
+  friend class PairComputeFunctor<PairLJClass2Kokkos,HALFTHREAD,true>;
+  friend class PairComputeFunctor<PairLJClass2Kokkos,N2,true>;
+  friend class PairComputeFunctor<PairLJClass2Kokkos,FULLCLUSTER,true >;
+  friend class PairComputeFunctor<PairLJClass2Kokkos,FULL,false>;
+  friend class PairComputeFunctor<PairLJClass2Kokkos,HALF,false>;
+  friend class PairComputeFunctor<PairLJClass2Kokkos,HALFTHREAD,false>;
+  friend class PairComputeFunctor<PairLJClass2Kokkos,N2,false>;
+  friend class PairComputeFunctor<PairLJClass2Kokkos,FULLCLUSTER,false >;
+  friend EV_FLOAT pair_compute_neighlist<PairLJClass2Kokkos,FULL,void>(PairLJClass2Kokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJClass2Kokkos,HALF,void>(PairLJClass2Kokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJClass2Kokkos,HALFTHREAD,void>(PairLJClass2Kokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJClass2Kokkos,N2,void>(PairLJClass2Kokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_fullcluster<PairLJClass2Kokkos,void>(PairLJClass2Kokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairLJClass2Kokkos,void>(PairLJClass2Kokkos*,NeighListKokkos<DeviceType>*);
+  friend void pair_virial_fdotr_compute<PairLJClass2Kokkos>(PairLJClass2Kokkos*);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp
new file mode 100644
index 0000000000..92908a62ab
--- /dev/null
+++ b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp
@@ -0,0 +1,375 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Ray Shan (SNL)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "pair_lj_cut_coul_debye_kokkos.h"
+#include "kokkos.h"
+#include "atom_kokkos.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "integrate.h"
+#include "respa.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define KOKKOS_CUDA_MAX_THREADS 256
+#define KOKKOS_CUDA_MIN_BLOCKS 8
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJCutCoulDebyeKokkos<DeviceType>::PairLJCutCoulDebyeKokkos(LAMMPS *lmp):PairLJCutCoulDebye(lmp)
+{
+  respa_enable = 0;
+
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+  cutsq = NULL;
+  cut_ljsq = NULL;
+  cut_coulsq = NULL;
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJCutCoulDebyeKokkos<DeviceType>::~PairLJCutCoulDebyeKokkos()
+{
+  if (!copymode) {
+    memory->destroy_kokkos(k_cutsq, cutsq);
+    memory->destroy_kokkos(k_cut_ljsq, cut_ljsq);
+    memory->destroy_kokkos(k_cut_coulsq, cut_coulsq);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCutCoulDebyeKokkos<DeviceType>::cleanup_copy() {
+  // WHY needed: this prevents parent copy from deallocating any arrays
+  allocated = 0;
+  cutsq = NULL;
+  cut_ljsq = NULL;
+  cut_coulsq = NULL;
+  eatom = NULL;
+  vatom = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCutCoulDebyeKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL || neighflag == FULLCLUSTER) no_virial_fdotr_compute = 1;
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_cut_ljsq.template sync<DeviceType>();
+  k_cut_coulsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  q = atomKK->k_q.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  special_lj[0] = force->special_lj[0];
+  special_lj[1] = force->special_lj[1];
+  special_lj[2] = force->special_lj[2];
+  special_lj[3] = force->special_lj[3];
+  special_coul[0] = force->special_coul[0];
+  special_coul[1] = force->special_coul[1];
+  special_coul[2] = force->special_coul[2];
+  special_coul[3] = force->special_coul[3];
+  qqrd2e = force->qqrd2e;
+  newton_pair = force->newton_pair;
+
+  // loop over neighbors of my atoms
+
+  copymode = 1;
+
+  EV_FLOAT ev = pair_compute<PairLJCutCoulDebyeKokkos<DeviceType>,void >
+    (this,(NeighListKokkos<DeviceType>*)list);
+
+  DeviceType::fence();
+
+  if (eflag) {
+    eng_vdwl += ev.evdwl;
+    eng_coul += ev.ecoul;
+  }
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+
+  copymode = 0;
+}
+
+/* ----------------------------------------------------------------------
+   compute LJ 12-6 pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJCutCoulDebyeKokkos<DeviceType>::
+compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype) const {
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT r6inv = r2inv*r2inv*r2inv;
+  F_FLOAT forcelj;
+
+  forcelj = r6inv *
+    ((STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1)*r6inv -
+     (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2));
+
+  return forcelj*r2inv;
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJCutCoulDebyeKokkos<DeviceType>::
+compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
+
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT rinv = sqrt(r2inv);
+  const F_FLOAT r = 1.0/rinv;
+  const F_FLOAT screening = exp(-kappa*r);
+  F_FLOAT forcecoul;
+
+  forcecoul = qqrd2e * qtmp * q(j) * screening * (kappa + rinv);
+
+  return factor_coul*forcecoul*r2inv;
+
+}
+
+/* ----------------------------------------------------------------------
+   compute LJ 12-6 pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJCutCoulDebyeKokkos<DeviceType>::
+compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype) const {
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT r6inv = r2inv*r2inv*r2inv;
+
+  return r6inv*
+    ((STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3)*r6inv
+     - (STACKPARAMS?m_params[itype][jtype].lj4:params(itype,jtype).lj4))
+    -  (STACKPARAMS?m_params[itype][jtype].offset:params(itype,jtype).offset);
+
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJCutCoulDebyeKokkos<DeviceType>::
+compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
+
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT rinv = sqrt(r2inv);
+  const F_FLOAT r = 1.0/rinv;
+  const F_FLOAT screening = exp(-kappa*r);
+
+  return factor_coul * qqrd2e * qtmp * q(j) * rinv * screening;
+}
+
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCutCoulDebyeKokkos<DeviceType>::allocate()
+{
+  PairLJCutCoulDebye::allocate();
+
+  int n = atom->ntypes;
+  memory->destroy(cutsq);
+  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+  memory->destroy(cut_ljsq);
+  memory->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
+  memory->destroy(cut_coulsq);
+  memory->create_kokkos(k_cut_coulsq,cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+  d_cut_coulsq = k_cut_coulsq.template view<DeviceType>();
+  k_params = Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>("PairLJCutCoulDebye::params",n+1,n+1);
+  params = k_params.d_view;
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCutCoulDebyeKokkos<DeviceType>::settings(int narg, char **arg)
+{
+  if (narg < 2 || narg > 3) error->all(FLERR,"Illegal pair_style command");
+
+  kappa = force->numeric(FLERR,arg[0]);
+  cut_lj_global = force->numeric(FLERR,arg[1]);
+  if (narg == 2) cut_coul_global = cut_lj_global;
+  else cut_coul_global = force->numeric(FLERR,arg[2]);
+
+  // reset cutoffs that were previously set from data file
+
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++)
+      for (j = i+1; j <= atom->ntypes; j++)
+        if (setflag[i][j] == 1) {
+          cut_lj[i][j] = cut_lj_global;
+          cut_coul[i][j] = cut_coul_global;
+        }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCutCoulDebyeKokkos<DeviceType>::init_style()
+{
+  PairLJCutCoulDebye::init_style();
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa)
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  // irequest = neigh request made by parent class
+
+  neighflag = lmp->kokkos->neighflag;
+  int irequest = neighbor->nrequest - 1;
+
+  neighbor->requests[irequest]->
+    kokkos_host = Kokkos::Impl::is_same<DeviceType,LMPHostType>::value &&
+    !Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+  neighbor->requests[irequest]->
+    kokkos_device = Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+
+  if (neighflag == FULL) {
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else if (neighflag == HALF || neighflag == HALFTHREAD) {
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 1;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else if (neighflag == N2) {
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 0;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else if (neighflag == FULLCLUSTER) {
+    neighbor->requests[irequest]->full_cluster = 1;
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+  } else {
+    error->all(FLERR,"Cannot use chosen neighbor list style with lj/cut/coul/debye/kk");
+  }
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairLJCutCoulDebyeKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairLJCutCoulDebye::init_one(i,j);
+  double cut_ljsqm = cut_ljsq[i][j];
+  double cut_coulsqm = cut_coulsq[i][j];
+
+  k_params.h_view(i,j).lj1 = lj1[i][j];
+  k_params.h_view(i,j).lj2 = lj2[i][j];
+  k_params.h_view(i,j).lj3 = lj3[i][j];
+  k_params.h_view(i,j).lj4 = lj4[i][j];
+  k_params.h_view(i,j).offset = offset[i][j];
+  k_params.h_view(i,j).cut_ljsq = cut_ljsqm;
+  k_params.h_view(i,j).cut_coulsq = cut_coulsqm;
+
+  k_params.h_view(j,i) = k_params.h_view(i,j);
+  if(i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.h_view(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = cutone*cutone;
+    m_cut_ljsq[j][i] = m_cut_ljsq[i][j] = cut_ljsqm;
+    m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = cut_coulsqm;
+  }
+  k_cutsq.h_view(i,j) = cutone*cutone;
+  k_cutsq.template modify<LMPHostType>();
+  k_cut_ljsq.h_view(i,j) = cut_ljsqm;
+  k_cut_ljsq.template modify<LMPHostType>();
+  k_cut_coulsq.h_view(i,j) = cut_coulsqm;
+  k_cut_coulsq.template modify<LMPHostType>();
+  k_params.template modify<LMPHostType>();
+
+  return cutone;
+}
+
+
+
+template class PairLJCutCoulDebyeKokkos<LMPDeviceType>;
+#ifdef KOKKOS_HAVE_CUDA
+template class PairLJCutCoulDebyeKokkos<LMPHostType>;
+#endif
diff --git a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h
new file mode 100644
index 0000000000..0e8d0c2547
--- /dev/null
+++ b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h
@@ -0,0 +1,131 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(lj/cut/coul/debye/kk,PairLJCutCoulDebyeKokkos<LMPDeviceType>)
+PairStyle(lj/cut/coul/debye/kk/device,PairLJCutCoulDebyeKokkos<LMPDeviceType>)
+PairStyle(lj/cut/coul/debye/kk/host,PairLJCutCoulDebyeKokkos<LMPHostType>)
+
+#else
+
+#ifndef LMP_PAIR_LJ_CUT_COUL_DEBYE_KOKKOS_H
+#define LMP_PAIR_LJ_CUT_COUL_DEBYE_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_lj_cut_coul_debye.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairLJCutCoulDebyeKokkos : public PairLJCutCoulDebye {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=1};
+  typedef DeviceType device_type;
+  PairLJCutCoulDebyeKokkos(class LAMMPS *);
+  ~PairLJCutCoulDebyeKokkos();
+
+  void compute(int, int);
+
+  void settings(int, char **);
+  void init_style();
+  double init_one(int, int);
+
+  struct params_lj_coul{
+    params_lj_coul(){cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;};
+    params_lj_coul(int i){cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;};
+    F_FLOAT cut_ljsq,cut_coulsq,lj1,lj2,lj3,lj4,offset;
+  };
+
+ protected:
+  void cleanup_copy();
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const;
+
+  Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_lj_coul**,
+    Kokkos::LayoutRight,DeviceType>::t_dev_const params;
+  // hardwired to space for 15 atom types
+  params_lj_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+
+  F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename ArrayTypes<DeviceType>::t_x_array_randomread x;
+  typename ArrayTypes<DeviceType>::t_x_array c_x;
+  typename ArrayTypes<DeviceType>::t_f_array f;
+  typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
+  typename ArrayTypes<DeviceType>::t_float_1d_randomread q;
+  typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
+  typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
+
+  int newton_pair;
+
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_ljsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_ljsq;
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_coulsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_coulsq;
+
+  class AtomKokkos *atomKK;
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  double special_coul[4];
+  double special_lj[4];
+  double qqrd2e;
+
+  void allocate();
+  friend class PairComputeFunctor<PairLJCutCoulDebyeKokkos,FULL,true>;
+  friend class PairComputeFunctor<PairLJCutCoulDebyeKokkos,HALF,true>;
+  friend class PairComputeFunctor<PairLJCutCoulDebyeKokkos,HALFTHREAD,true>;
+  friend class PairComputeFunctor<PairLJCutCoulDebyeKokkos,FULL,false>;
+  friend class PairComputeFunctor<PairLJCutCoulDebyeKokkos,HALF,false>;
+  friend class PairComputeFunctor<PairLJCutCoulDebyeKokkos,HALFTHREAD,false>;
+  friend EV_FLOAT pair_compute_neighlist<PairLJCutCoulDebyeKokkos,FULL,void>(PairLJCutCoulDebyeKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJCutCoulDebyeKokkos,HALF,void>(PairLJCutCoulDebyeKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJCutCoulDebyeKokkos,HALFTHREAD,void>(PairLJCutCoulDebyeKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairLJCutCoulDebyeKokkos,void>(PairLJCutCoulDebyeKokkos*,
+                                                            NeighListKokkos<DeviceType>*);
+
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp
new file mode 100644
index 0000000000..2c74fa91ca
--- /dev/null
+++ b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp
@@ -0,0 +1,366 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Ray Shan (SNL)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "pair_lj_cut_coul_dsf_kokkos.h"
+#include "kokkos.h"
+#include "atom_kokkos.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "integrate.h"
+#include "respa.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define KOKKOS_CUDA_MAX_THREADS 256
+#define KOKKOS_CUDA_MIN_BLOCKS 8
+
+#define EWALD_F   1.12837917
+#define EWALD_P   0.3275911
+#define A1        0.254829592
+#define A2       -0.284496736
+#define A3        1.421413741
+#define A4       -1.453152027
+#define A5        1.061405429
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJCutCoulDSFKokkos<DeviceType>::PairLJCutCoulDSFKokkos(LAMMPS *lmp):PairLJCutCoulDSF(lmp)
+{
+  respa_enable = 0;
+
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+  cutsq = NULL;
+  cut_ljsq = NULL;
+  //cut_coulsq = NULL;
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJCutCoulDSFKokkos<DeviceType>::~PairLJCutCoulDSFKokkos()
+{
+  if (!copymode) {
+    memory->destroy_kokkos(k_cutsq, cutsq);
+    memory->destroy_kokkos(k_cut_ljsq, cut_ljsq);
+    //memory->destroy_kokkos(k_cut_coulsq, cut_coulsq);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCutCoulDSFKokkos<DeviceType>::cleanup_copy() {
+  // WHY needed: this prevents parent copy from deallocating any arrays
+  allocated = 0;
+  cutsq = NULL;
+  cut_ljsq = NULL;
+  //cut_coulsq = NULL;
+  eatom = NULL;
+  vatom = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCutCoulDSFKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL || neighflag == FULLCLUSTER) no_virial_fdotr_compute = 1;
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_cut_ljsq.template sync<DeviceType>();
+  k_cut_coulsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  q = atomKK->k_q.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  special_lj[0] = force->special_lj[0];
+  special_lj[1] = force->special_lj[1];
+  special_lj[2] = force->special_lj[2];
+  special_lj[3] = force->special_lj[3];
+  special_coul[0] = force->special_coul[0];
+  special_coul[1] = force->special_coul[1];
+  special_coul[2] = force->special_coul[2];
+  special_coul[3] = force->special_coul[3];
+  qqrd2e = force->qqrd2e;
+  newton_pair = force->newton_pair;
+
+  // loop over neighbors of my atoms
+
+  EV_FLOAT ev;
+
+  copymode = 1;
+
+  int inum = list->inum;
+
+  for (int ii = 0; ii < inum; ii ++) {
+    //int i = list->ilist[ii];
+    double qtmp = atom->q[ii];
+    eng_coul += -(e_shift/2.0 + alpha/MY_PIS) * qtmp*qtmp*qqrd2e;
+  }
+
+  ev = pair_compute<PairLJCutCoulDSFKokkos<DeviceType>,void >
+    (this,(NeighListKokkos<DeviceType>*)list);
+
+  DeviceType::fence();
+
+  if (eflag) {
+    eng_vdwl += ev.evdwl;
+    eng_coul += ev.ecoul;
+  }
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+
+  copymode = 0;
+}
+
+/* ----------------------------------------------------------------------
+   compute LJ 12-6 pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJCutCoulDSFKokkos<DeviceType>::
+compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype) const {
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT r6inv = r2inv*r2inv*r2inv;
+  F_FLOAT forcelj;
+
+  forcelj = r6inv *
+    ((STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1)*r6inv -
+     (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2));
+
+  return forcelj*r2inv;
+}
+
+/* ----------------------------------------------------------------------
+   compute LJ 12-6 pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJCutCoulDSFKokkos<DeviceType>::
+compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype) const {
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT r6inv = r2inv*r2inv*r2inv;
+
+  return r6inv*
+    ((STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3)*r6inv
+     - (STACKPARAMS?m_params[itype][jtype].lj4:params(itype,jtype).lj4))
+    -  (STACKPARAMS?m_params[itype][jtype].offset:params(itype,jtype).offset);
+
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJCutCoulDSFKokkos<DeviceType>::
+compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
+
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT r = sqrt(rsq);
+  const F_FLOAT prefactor = factor_coul * qqrd2e * qtmp * q(j);
+  const F_FLOAT erfcd = exp(-alpha*alpha*rsq);
+  const F_FLOAT t = 1.0 / (1.0 + EWALD_P*alpha*r);
+  const F_FLOAT erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd;
+
+  return prefactor * (erfcc/r + 2.0*alpha/MY_PIS * erfcd + r*f_shift) * 
+	  r2inv;
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJCutCoulDSFKokkos<DeviceType>::
+compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
+
+  const F_FLOAT r = sqrt(rsq);
+  const F_FLOAT prefactor = factor_coul * qqrd2e * qtmp * q(j);
+  const F_FLOAT erfcd = exp(-alpha*alpha*rsq);
+  const F_FLOAT t = 1.0 / (1.0 + EWALD_P*alpha*r);
+  const F_FLOAT erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd;
+
+  return prefactor * (erfcc - r*e_shift - rsq*f_shift) / r;
+
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCutCoulDSFKokkos<DeviceType>::allocate()
+{
+  PairLJCutCoulDSF::allocate();
+
+  int n = atom->ntypes;
+  memory->destroy(cutsq);
+  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+  memory->destroy(cut_ljsq);
+  memory->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
+  //memory->destroy(cut_coulsq);
+  memory->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+  d_cut_coulsq = k_cut_coulsq.template view<DeviceType>();
+  k_params = Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>("PairLJCutCoulDSF::params",n+1,n+1);
+  params = k_params.d_view;
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJCutCoulDSFKokkos<DeviceType>::init_style()
+{
+  PairLJCutCoulDSF::init_style();
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa)
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  // irequest = neigh request made by parent class
+
+  neighflag = lmp->kokkos->neighflag;
+  int irequest = neighbor->nrequest - 1;
+
+  neighbor->requests[irequest]->
+    kokkos_host = Kokkos::Impl::is_same<DeviceType,LMPHostType>::value &&
+    !Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+  neighbor->requests[irequest]->
+    kokkos_device = Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+
+  if (neighflag == FULL) {
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else if (neighflag == HALF || neighflag == HALFTHREAD) {
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 1;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else if (neighflag == N2) {
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 0;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else if (neighflag == FULLCLUSTER) {
+    neighbor->requests[irequest]->full_cluster = 1;
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+  } else {
+    error->all(FLERR,"Cannot use chosen neighbor list style with lj/cut/coul/cut/kk");
+  }
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairLJCutCoulDSFKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairLJCutCoulDSF::init_one(i,j);
+  double cut_ljsqm = cut_ljsq[i][j];
+  double cut_coulsqm = cut_coulsq;
+
+  k_params.h_view(i,j).lj1 = lj1[i][j];
+  k_params.h_view(i,j).lj2 = lj2[i][j];
+  k_params.h_view(i,j).lj3 = lj3[i][j];
+  k_params.h_view(i,j).lj4 = lj4[i][j];
+  k_params.h_view(i,j).offset = offset[i][j];
+  k_params.h_view(i,j).cut_ljsq = cut_ljsqm;
+  k_params.h_view(i,j).cut_coulsq = cut_coulsqm;
+
+  k_params.h_view(j,i) = k_params.h_view(i,j);
+  if(i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.h_view(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = cutone*cutone;
+    m_cut_ljsq[j][i] = m_cut_ljsq[i][j] = cut_ljsqm;
+    m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = cut_coulsqm;
+  }
+  k_cutsq.h_view(i,j) = cutone*cutone;
+  k_cutsq.template modify<LMPHostType>();
+  k_cut_ljsq.h_view(i,j) = cut_ljsqm;
+  k_cut_ljsq.template modify<LMPHostType>();
+  k_cut_coulsq.h_view(i,j) = cut_coulsqm;
+  k_cut_coulsq.template modify<LMPHostType>();
+  k_params.template modify<LMPHostType>();
+
+  return cutone;
+}
+
+
+
+template class PairLJCutCoulDSFKokkos<LMPDeviceType>;
+#ifdef KOKKOS_HAVE_CUDA
+template class PairLJCutCoulDSFKokkos<LMPHostType>;
+#endif
diff --git a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h
new file mode 100644
index 0000000000..bf58c91f51
--- /dev/null
+++ b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h
@@ -0,0 +1,130 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(lj/cut/coul/dsf/kk,PairLJCutCoulDSFKokkos<LMPDeviceType>)
+PairStyle(lj/cut/coul/dsf/kk/device,PairLJCutCoulDSFKokkos<LMPDeviceType>)
+PairStyle(lj/cut/coul/dsf/kk/host,PairLJCutCoulDSFKokkos<LMPHostType>)
+
+#else
+
+#ifndef LMP_PAIR_LJ_CUT_COUL_DSF_KOKKOS_H
+#define LMP_PAIR_LJ_CUT_COUL_DSF_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_lj_cut_coul_dsf.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairLJCutCoulDSFKokkos : public PairLJCutCoulDSF {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=1};
+  typedef DeviceType device_type;
+  PairLJCutCoulDSFKokkos(class LAMMPS *);
+  ~PairLJCutCoulDSFKokkos();
+
+  void compute(int, int);
+
+  void init_style();
+  double init_one(int, int);
+
+  struct params_lj_coul{
+    params_lj_coul(){cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;};
+    params_lj_coul(int i){cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;};
+    F_FLOAT cut_ljsq,cut_coulsq,lj1,lj2,lj3,lj4,offset;
+  };
+
+ protected:
+  void cleanup_copy();
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const;
+
+  Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_lj_coul**,
+    Kokkos::LayoutRight,DeviceType>::t_dev_const params;
+  // hardwired to space for 15 atom types
+  params_lj_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+
+  F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename ArrayTypes<DeviceType>::t_x_array_randomread x;
+  typename ArrayTypes<DeviceType>::t_x_array c_x;
+  typename ArrayTypes<DeviceType>::t_f_array f;
+  typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
+  typename ArrayTypes<DeviceType>::t_float_1d_randomread q;
+  typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
+  typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
+
+  int newton_pair;
+
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_ljsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_ljsq;
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_coulsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_coulsq;
+
+  class AtomKokkos *atomKK;
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  double special_coul[4];
+  double special_lj[4];
+  double qqrd2e;
+
+  void allocate();
+  friend class PairComputeFunctor<PairLJCutCoulDSFKokkos,FULL,true>;
+  friend class PairComputeFunctor<PairLJCutCoulDSFKokkos,HALF,true>;
+  friend class PairComputeFunctor<PairLJCutCoulDSFKokkos,HALFTHREAD,true>;
+  friend class PairComputeFunctor<PairLJCutCoulDSFKokkos,FULL,false>;
+  friend class PairComputeFunctor<PairLJCutCoulDSFKokkos,HALF,false>;
+  friend class PairComputeFunctor<PairLJCutCoulDSFKokkos,HALFTHREAD,false>;
+  friend EV_FLOAT pair_compute_neighlist<PairLJCutCoulDSFKokkos,FULL,void>(PairLJCutCoulDSFKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJCutCoulDSFKokkos,HALF,void>(PairLJCutCoulDSFKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJCutCoulDSFKokkos,HALFTHREAD,void>(PairLJCutCoulDSFKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairLJCutCoulDSFKokkos,void>(PairLJCutCoulDSFKokkos*,
+                                                            NeighListKokkos<DeviceType>*);
+
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/KOKKOS/pair_lj_expand_kokkos.cpp b/src/KOKKOS/pair_lj_expand_kokkos.cpp
new file mode 100644
index 0000000000..43efff0205
--- /dev/null
+++ b/src/KOKKOS/pair_lj_expand_kokkos.cpp
@@ -0,0 +1,285 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Ray Shan (SNL)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "pair_lj_expand_kokkos.h"
+#include "kokkos.h"
+#include "atom_kokkos.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "integrate.h"
+#include "respa.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define KOKKOS_CUDA_MAX_THREADS 256
+#define KOKKOS_CUDA_MIN_BLOCKS 8
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJExpandKokkos<DeviceType>::PairLJExpandKokkos(LAMMPS *lmp) : PairLJExpand(lmp)
+{
+  respa_enable = 0;
+
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+  cutsq = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJExpandKokkos<DeviceType>::~PairLJExpandKokkos()
+{
+  if (!copymode) {
+    k_cutsq = DAT::tdual_ffloat_2d();
+    memory->sfree(cutsq);
+    cutsq = NULL;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJExpandKokkos<DeviceType>::cleanup_copy() {
+  // WHY needed: this prevents parent copy from deallocating any arrays
+  allocated = 0;
+  cutsq = NULL;
+  eatom = NULL;
+  vatom = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJExpandKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL || neighflag == FULLCLUSTER) no_virial_fdotr_compute = 1;
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  tag = atomKK->k_tag.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  newton_pair = force->newton_pair;
+  special_lj[0] = force->special_lj[0];
+  special_lj[1] = force->special_lj[1];
+  special_lj[2] = force->special_lj[2];
+  special_lj[3] = force->special_lj[3];
+
+  // loop over neighbors of my atoms
+
+  copymode = 1;
+
+  EV_FLOAT ev = pair_compute<PairLJExpandKokkos<DeviceType>,void >(this,(NeighListKokkos<DeviceType>*)list);
+  DeviceType::fence();
+
+  if (eflag) eng_vdwl += ev.evdwl;
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  copymode = 0;
+}
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJExpandKokkos<DeviceType>::
+compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
+
+  const F_FLOAT r = sqrt(rsq);
+  const F_FLOAT rshift = r - (STACKPARAMS?m_params[itype][jtype].shift:params(itype,jtype).shift);
+  const F_FLOAT rshiftsq = rshift*rshift;
+  const F_FLOAT r2inv = 1.0/rshiftsq;
+  const F_FLOAT r6inv = r2inv*r2inv*r2inv;
+
+  const F_FLOAT forcelj = r6inv *
+    ((STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1)*r6inv -
+     (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2));
+
+  return forcelj/rshift/r;
+
+}
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJExpandKokkos<DeviceType>::
+compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
+
+  const F_FLOAT r = sqrt(rsq);
+  const F_FLOAT rshift = r - (STACKPARAMS?m_params[itype][jtype].shift:params(itype,jtype).shift);
+  const F_FLOAT rshiftsq = rshift*rshift;
+  const F_FLOAT r2inv = 1.0/rshiftsq;
+  const F_FLOAT r6inv = r2inv*r2inv*r2inv;
+
+  return r6inv*((STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3)*r6inv -
+                (STACKPARAMS?m_params[itype][jtype].lj4:params(itype,jtype).lj4)) -
+                (STACKPARAMS?m_params[itype][jtype].offset:params(itype,jtype).offset);
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJExpandKokkos<DeviceType>::allocate()
+{
+  PairLJExpand::allocate();
+
+  int n = atom->ntypes;
+  memory->destroy(cutsq);
+  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+  k_params = Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>("PairLJExpand::params",n+1,n+1);
+  params = k_params.d_view;
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJExpandKokkos<DeviceType>::settings(int narg, char **arg)
+{
+  if (narg != 1) error->all(FLERR,"Illegal pair_style command");
+
+  PairLJExpand::settings(1,arg);
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJExpandKokkos<DeviceType>::init_style()
+{
+  PairLJExpand::init_style();
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa) 
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  // irequest = neigh request made by parent class
+
+  neighflag = lmp->kokkos->neighflag;
+  int irequest = neighbor->nrequest - 1;
+
+  neighbor->requests[irequest]->
+    kokkos_host = Kokkos::Impl::is_same<DeviceType,LMPHostType>::value && 
+    !Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+  neighbor->requests[irequest]->
+    kokkos_device = Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+
+  if (neighflag == FULL) {
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else if (neighflag == HALF || neighflag == HALFTHREAD) {
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 1;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else if (neighflag == N2) {
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 0;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else if (neighflag == FULLCLUSTER) {
+    neighbor->requests[irequest]->full_cluster = 1;
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+  } else {
+    error->all(FLERR,"Cannot use chosen neighbor list style with lj/expand/kk");
+  }
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairLJExpandKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairLJExpand::init_one(i,j);
+
+  k_params.h_view(i,j).lj1 = lj1[i][j];
+  k_params.h_view(i,j).lj2 = lj2[i][j];
+  k_params.h_view(i,j).lj3 = lj3[i][j];
+  k_params.h_view(i,j).lj4 = lj4[i][j];
+  k_params.h_view(i,j).offset = offset[i][j];
+  k_params.h_view(i,j).shift = shift[i][j];
+  k_params.h_view(i,j).cutsq = cutone*cutone;
+  k_params.h_view(j,i) = k_params.h_view(i,j);
+  if(i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.h_view(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = cutone*cutone;
+  }
+  k_cutsq.h_view(i,j) = cutone*cutone;
+  k_cutsq.template modify<LMPHostType>();
+  k_params.template modify<LMPHostType>();
+
+  return cutone;
+}
+
+
+
+template class PairLJExpandKokkos<LMPDeviceType>;
+#ifdef KOKKOS_HAVE_CUDA
+template class PairLJExpandKokkos<LMPHostType>;
+#endif
diff --git a/src/KOKKOS/pair_lj_expand_kokkos.h b/src/KOKKOS/pair_lj_expand_kokkos.h
new file mode 100644
index 0000000000..237ad7c848
--- /dev/null
+++ b/src/KOKKOS/pair_lj_expand_kokkos.h
@@ -0,0 +1,125 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(lj/expand/kk,PairLJExpandKokkos<LMPDeviceType>)
+PairStyle(lj/expand/kk/device,PairLJExpandKokkos<LMPDeviceType>)
+PairStyle(lj/expand/kk/host,PairLJExpandKokkos<LMPHostType>)
+
+#else
+
+#ifndef LMP_PAIR_LJ_EXPAND_KOKKOS_H
+#define LMP_PAIR_LJ_EXPAND_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_lj_expand.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairLJExpandKokkos : public PairLJExpand {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2|FULLCLUSTER};
+  enum {COUL_FLAG=0};
+  typedef DeviceType device_type;
+  PairLJExpandKokkos(class LAMMPS *);
+  ~PairLJExpandKokkos();
+
+  void compute(int, int);
+
+  void settings(int, char **);
+  void init_style();
+  double init_one(int, int);
+
+  struct params_lj{
+    params_lj(){cutsq=0,lj1=0;lj2=0;lj3=0;lj4=0;offset=0;shift=0;};
+    params_lj(int i){cutsq=0,lj1=0;lj2=0;lj3=0;lj4=0;offset=0;shift=0;};
+    F_FLOAT cutsq,lj1,lj2,lj3,lj4,offset,shift;
+  };
+
+ protected:
+  void cleanup_copy();
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
+    return 0.0;
+  }
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j, const int& itype,
+                        const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
+    return 0.0;
+  }
+
+  Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>::t_dev_const params;
+  params_lj m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];  // hardwired to space for 15 atom types
+  F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename ArrayTypes<DeviceType>::t_x_array_randomread x;
+  typename ArrayTypes<DeviceType>::t_x_array c_x;
+  typename ArrayTypes<DeviceType>::t_f_array f;
+  typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
+  typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
+  typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
+  typename ArrayTypes<DeviceType>::t_tagint_1d tag;
+
+  int newton_pair;
+  double special_lj[4];
+
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
+
+  class AtomKokkos *atomKK;
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  void allocate();
+  friend class PairComputeFunctor<PairLJExpandKokkos,FULL,true>;
+  friend class PairComputeFunctor<PairLJExpandKokkos,HALF,true>;
+  friend class PairComputeFunctor<PairLJExpandKokkos,HALFTHREAD,true>;
+  friend class PairComputeFunctor<PairLJExpandKokkos,N2,true>;
+  friend class PairComputeFunctor<PairLJExpandKokkos,FULLCLUSTER,true >;
+  friend class PairComputeFunctor<PairLJExpandKokkos,FULL,false>;
+  friend class PairComputeFunctor<PairLJExpandKokkos,HALF,false>;
+  friend class PairComputeFunctor<PairLJExpandKokkos,HALFTHREAD,false>;
+  friend class PairComputeFunctor<PairLJExpandKokkos,N2,false>;
+  friend class PairComputeFunctor<PairLJExpandKokkos,FULLCLUSTER,false >;
+  friend EV_FLOAT pair_compute_neighlist<PairLJExpandKokkos,FULL,void>(PairLJExpandKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJExpandKokkos,HALF,void>(PairLJExpandKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJExpandKokkos,HALFTHREAD,void>(PairLJExpandKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJExpandKokkos,N2,void>(PairLJExpandKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_fullcluster<PairLJExpandKokkos,void>(PairLJExpandKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairLJExpandKokkos,void>(PairLJExpandKokkos*,NeighListKokkos<DeviceType>*);
+  friend void pair_virial_fdotr_compute<PairLJExpandKokkos>(PairLJExpandKokkos*);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp
new file mode 100644
index 0000000000..6fd07bd67c
--- /dev/null
+++ b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp
@@ -0,0 +1,501 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Ray Shan (SNL)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "pair_lj_gromacs_coul_gromacs_kokkos.h"
+#include "kokkos.h"
+#include "atom_kokkos.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "integrate.h"
+#include "respa.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define KOKKOS_CUDA_MAX_THREADS 256
+#define KOKKOS_CUDA_MIN_BLOCKS 8
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJGromacsCoulGromacsKokkos<DeviceType>::PairLJGromacsCoulGromacsKokkos(LAMMPS *lmp):PairLJGromacsCoulGromacs(lmp)
+{
+  respa_enable = 0;
+
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+  cutsq = NULL;
+  cut_ljsq = 0.0;
+  cut_coulsq = 0.0;
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJGromacsCoulGromacsKokkos<DeviceType>::~PairLJGromacsCoulGromacsKokkos()
+{
+  if (!copymode) {
+    memory->destroy_kokkos(k_eatom,eatom);
+    memory->destroy_kokkos(k_vatom,vatom);
+    k_cutsq = DAT::tdual_ffloat_2d();
+    k_cut_ljsq = DAT::tdual_ffloat_2d();
+    k_cut_coulsq = DAT::tdual_ffloat_2d();
+    memory->sfree(cutsq);
+    //memory->sfree(cut_ljsq);
+    //memory->sfree(cut_coulsq);
+    eatom = NULL;
+    vatom = NULL;
+    cutsq = NULL;
+    cut_ljsq = 0.0;
+    cut_coulsq = 0.0;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJGromacsCoulGromacsKokkos<DeviceType>::cleanup_copy() {
+  // WHY needed: this prevents parent copy from deallocating any arrays
+  allocated = 0;
+  cutsq = NULL;
+  cut_ljsq = 0.0;
+  eatom = NULL;
+  vatom = NULL;
+  ftable = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJGromacsCoulGromacsKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL || neighflag == FULLCLUSTER) no_virial_fdotr_compute = 1;
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_cut_ljsq.template sync<DeviceType>();
+  k_cut_coulsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  q = atomKK->k_q.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  special_lj[0] = force->special_lj[0];
+  special_lj[1] = force->special_lj[1];
+  special_lj[2] = force->special_lj[2];
+  special_lj[3] = force->special_lj[3];
+  special_coul[0] = force->special_coul[0];
+  special_coul[1] = force->special_coul[1];
+  special_coul[2] = force->special_coul[2];
+  special_coul[3] = force->special_coul[3];
+  qqrd2e = force->qqrd2e;
+  newton_pair = force->newton_pair;
+
+  // loop over neighbors of my atoms
+
+  copymode = 1;
+
+  EV_FLOAT ev;
+  if(ncoultablebits)
+    ev = pair_compute<PairLJGromacsCoulGromacsKokkos<DeviceType>,CoulLongTable<1> >
+      (this,(NeighListKokkos<DeviceType>*)list);
+  else
+    ev = pair_compute<PairLJGromacsCoulGromacsKokkos<DeviceType>,CoulLongTable<0> >
+      (this,(NeighListKokkos<DeviceType>*)list);
+
+
+  DeviceType::fence();
+
+  if (eflag) {
+    eng_vdwl += ev.evdwl;
+    eng_coul += ev.ecoul;
+  }
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  copymode = 0;
+}
+
+/* ----------------------------------------------------------------------
+   compute LJ GROMACS pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJGromacsCoulGromacsKokkos<DeviceType>::
+compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype) const {
+
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT r6inv = r2inv*r2inv*r2inv;
+  F_FLOAT forcelj = r6inv *
+    ((STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1)*r6inv -
+     (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2));
+
+  if (rsq > cut_lj_innersq) {
+    const F_FLOAT r = sqrt(rsq);
+    const F_FLOAT tlj = r - cut_lj_inner;
+    const F_FLOAT fswitch = r*tlj*tlj*
+	    ((STACKPARAMS?m_params[itype][jtype].ljsw1:params(itype,jtype).ljsw1) + 
+	     (STACKPARAMS?m_params[itype][jtype].ljsw2:params(itype,jtype).ljsw2)*tlj);
+    forcelj += fswitch;
+  }
+  return forcelj*r2inv;
+}
+
+/* ----------------------------------------------------------------------
+   compute LJ GROMACS pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJGromacsCoulGromacsKokkos<DeviceType>::
+compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype) const {
+
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT r6inv = r2inv*r2inv*r2inv;
+  F_FLOAT englj = r6inv * 
+    ((STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3)*r6inv -
+     (STACKPARAMS?m_params[itype][jtype].lj4:params(itype,jtype).lj4));
+  englj += (STACKPARAMS?m_params[itype][jtype].ljsw5:params(itype,jtype).ljsw5);
+
+  if (rsq > cut_lj_innersq) {
+    const F_FLOAT r = sqrt(rsq);
+    const F_FLOAT tlj = r - cut_lj_inner;
+    const F_FLOAT eswitch = tlj*tlj*tlj *
+	    ((STACKPARAMS?m_params[itype][jtype].ljsw3:params(itype,jtype).ljsw3) + 
+	     (STACKPARAMS?m_params[itype][jtype].ljsw4:params(itype,jtype).ljsw4)*tlj);
+    englj += eswitch;
+  }
+  return englj;
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS,  class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJGromacsCoulGromacsKokkos<DeviceType>::
+compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
+
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT rinv = sqrt(r2inv);
+  F_FLOAT forcecoul = qqrd2e*qtmp*q(j) *rinv;
+
+  if (rsq > cut_coul_innersq) {
+    const F_FLOAT r = 1.0/rinv;
+    const F_FLOAT tc = r - cut_coul_inner;
+    const F_FLOAT fcoulswitch = qqrd2e * qtmp*q(j)*r*tc*tc*(coulsw1 + coulsw2*tc);
+    forcecoul += fcoulswitch;
+  }
+  return forcecoul * r2inv * factor_coul;
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJGromacsCoulGromacsKokkos<DeviceType>::
+compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
+
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT rinv = sqrt(r2inv);
+  F_FLOAT ecoul = qqrd2e * qtmp * q(j) * (rinv-coulsw5);
+
+  if (rsq > cut_coul_innersq) {
+    const F_FLOAT r = 1.0/rinv;
+    const F_FLOAT tc = r - cut_coul_inner;
+    const F_FLOAT ecoulswitch = tc*tc*tc * (coulsw3 + coulsw4*tc);
+    ecoul += qqrd2e*qtmp*q(j)*ecoulswitch;
+  }
+  return ecoul * factor_coul;
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJGromacsCoulGromacsKokkos<DeviceType>::allocate()
+{
+  PairLJGromacsCoulGromacs::allocate();
+
+  int n = atom->ntypes;
+
+  memory->destroy(cutsq);
+  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+
+  //memory->destroy(cut_ljsq);
+  memory->create_kokkos(k_cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
+
+  memory->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+  d_cut_coulsq = k_cut_coulsq.template view<DeviceType>();
+
+  k_params = Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>("PairLJGromacsCoulGromacs::params",n+1,n+1);
+  params = k_params.d_view;
+}
+
+template<class DeviceType>
+void PairLJGromacsCoulGromacsKokkos<DeviceType>::init_tables(double cut_coul, double *cut_respa)
+{
+  Pair::init_tables(cut_coul,cut_respa);
+
+  typedef typename ArrayTypes<DeviceType>::t_ffloat_1d table_type;
+  typedef typename ArrayTypes<LMPHostType>::t_ffloat_1d host_table_type;
+
+  int ntable = 1;
+  for (int i = 0; i < ncoultablebits; i++) ntable *= 2;
+
+
+  // Copy rtable and drtable
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = rtable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_rtable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = drtable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_drtable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  // Copy ftable and dftable
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = ftable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_ftable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = dftable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_dftable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  // Copy ctable and dctable
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = ctable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_ctable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = dctable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_dctable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  // Copy etable and detable
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = etable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_etable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  for(int i = 0; i < ntable; i++) {
+    h_table(i) = detable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_detable = d_table;
+  }
+}
+
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJGromacsCoulGromacsKokkos<DeviceType>::settings(int narg, char **arg)
+{
+  if (narg > 2) error->all(FLERR,"Illegal pair_style command");
+
+  PairLJGromacsCoulGromacs::settings(narg,arg);
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJGromacsCoulGromacsKokkos<DeviceType>::init_style()
+{
+  PairLJGromacsCoulGromacs::init_style();
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa)
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  // irequest = neigh request made by parent class
+
+  neighflag = lmp->kokkos->neighflag;
+  int irequest = neighbor->nrequest - 1;
+
+  neighbor->requests[irequest]->
+    kokkos_host = Kokkos::Impl::is_same<DeviceType,LMPHostType>::value &&
+    !Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+  neighbor->requests[irequest]->
+    kokkos_device = Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+
+  if (neighflag == FULL) {
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else if (neighflag == HALF || neighflag == HALFTHREAD) {
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 1;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else {
+    error->all(FLERR,"Cannot use chosen neighbor list style with lj/gromacs/coul/gromacs/kk");
+  }
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairLJGromacsCoulGromacsKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairLJGromacsCoulGromacs::init_one(i,j);
+  double cut_ljsqm = cut_ljsq;
+  double cut_coulsqm = cut_coulsq;
+
+  k_params.h_view(i,j).lj1 = lj1[i][j];
+  k_params.h_view(i,j).lj2 = lj2[i][j];
+  k_params.h_view(i,j).lj3 = lj3[i][j];
+  k_params.h_view(i,j).lj4 = lj4[i][j];
+  k_params.h_view(i,j).ljsw1 = ljsw1[i][j];
+  k_params.h_view(i,j).ljsw2 = ljsw2[i][j];
+  k_params.h_view(i,j).ljsw3 = ljsw3[i][j];
+  k_params.h_view(i,j).ljsw4 = ljsw4[i][j];
+  k_params.h_view(i,j).ljsw5 = ljsw5[i][j];
+  k_params.h_view(i,j).cut_ljsq = cut_ljsqm;
+  k_params.h_view(i,j).cut_coulsq = cut_coulsqm;
+
+  k_params.h_view(j,i) = k_params.h_view(i,j);
+  if(i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.h_view(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = cutone*cutone;
+    m_cut_ljsq[j][i] = m_cut_ljsq[i][j] = cut_ljsqm;
+    m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = cut_coulsqm;
+  }
+
+  k_cutsq.h_view(i,j) = cutone*cutone;
+  k_cutsq.template modify<LMPHostType>();
+  k_cut_ljsq.h_view(i,j) = cut_ljsqm;
+  k_cut_ljsq.template modify<LMPHostType>();
+  k_cut_coulsq.h_view(i,j) = cut_coulsqm;
+  k_cut_coulsq.template modify<LMPHostType>();
+  k_params.template modify<LMPHostType>();
+
+  return cutone;
+}
+
+
+
+template class PairLJGromacsCoulGromacsKokkos<LMPDeviceType>;
+#ifdef KOKKOS_HAVE_CUDA
+template class PairLJGromacsCoulGromacsKokkos<LMPHostType>;
+#endif
diff --git a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h
new file mode 100644
index 0000000000..19cf349e7b
--- /dev/null
+++ b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h
@@ -0,0 +1,151 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(lj/gromacs/coul/gromacs/kk,PairLJGromacsCoulGromacsKokkos<LMPDeviceType>)
+PairStyle(lj/gromacs/coul/gromacs/kk/device,PairLJGromacsCoulGromacsKokkos<LMPDeviceType>)
+PairStyle(lj/gromacs/coul/gromacs/kk/host,PairLJGromacsCoulGromacsKokkos<LMPHostType>)
+
+#else
+
+#ifndef LMP_PAIR_LJ_GROMACS_COUL_GROMACS_KOKKOS_H
+#define LMP_PAIR_LJ_GROMACS_COUL_GROMACS_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_lj_gromacs_coul_gromacs.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairLJGromacsCoulGromacsKokkos : public PairLJGromacsCoulGromacs {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=1};
+  typedef DeviceType device_type;
+  PairLJGromacsCoulGromacsKokkos(class LAMMPS *);
+  ~PairLJGromacsCoulGromacsKokkos();
+
+  void compute(int, int);
+
+  void settings(int, char **);
+  void init_tables(double cut_coul, double *cut_respa);
+  void init_style();
+  double init_one(int, int);
+
+  struct params_lj_coul{
+    params_lj_coul(){cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;ljsw1=0;ljsw2=0;ljsw3=0;ljsw4=0;ljsw5=0;};
+    params_lj_coul(int i){cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;ljsw1=0;ljsw2=0;ljsw3=0;ljsw4=0;ljsw5=0;};
+    F_FLOAT cut_ljsq,cut_coulsq,lj1,lj2,lj3,lj4,offset,ljsw1,ljsw2,ljsw3,ljsw4,ljsw5;
+  };
+
+ protected:
+  void cleanup_copy();
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j, const int& itype,
+                        const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const;
+
+  Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_lj_coul**,
+    Kokkos::LayoutRight,DeviceType>::t_dev_const params;
+  // hardwired to space for 15 atom types
+  params_lj_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+
+  F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename ArrayTypes<DeviceType>::t_x_array_randomread x;
+  typename ArrayTypes<DeviceType>::t_x_array c_x;
+  typename ArrayTypes<DeviceType>::t_f_array f;
+  typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
+  typename ArrayTypes<DeviceType>::t_float_1d_randomread q;
+
+  DAT::tdual_efloat_1d k_eatom;
+  DAT::tdual_virial_array k_vatom;
+  typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
+  typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
+
+  int newton_pair;
+
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_ljsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_ljsq;
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_coulsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_coulsq;
+
+  typename ArrayTypes<DeviceType>::t_ffloat_1d_randomread
+    d_rtable, d_drtable, d_ftable, d_dftable,
+    d_ctable, d_dctable, d_etable, d_detable;
+  class AtomKokkos *atomKK;
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  double special_coul[4];
+  double special_lj[4];
+  double qqrd2e;
+
+  void allocate();
+
+  friend class PairComputeFunctor<PairLJGromacsCoulGromacsKokkos,FULL,true,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairLJGromacsCoulGromacsKokkos,HALF,true,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairLJGromacsCoulGromacsKokkos,HALFTHREAD,true,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairLJGromacsCoulGromacsKokkos,FULL,false,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairLJGromacsCoulGromacsKokkos,HALF,false,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairLJGromacsCoulGromacsKokkos,HALFTHREAD,false,CoulLongTable<1> >;
+  friend EV_FLOAT pair_compute_neighlist<PairLJGromacsCoulGromacsKokkos,FULL,CoulLongTable<1> >(PairLJGromacsCoulGromacsKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJGromacsCoulGromacsKokkos,HALF,CoulLongTable<1> >(PairLJGromacsCoulGromacsKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJGromacsCoulGromacsKokkos,HALFTHREAD,CoulLongTable<1> >(PairLJGromacsCoulGromacsKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairLJGromacsCoulGromacsKokkos,CoulLongTable<1> >(PairLJGromacsCoulGromacsKokkos*,
+                                                            NeighListKokkos<DeviceType>*);
+  friend class PairComputeFunctor<PairLJGromacsCoulGromacsKokkos,FULL,true,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairLJGromacsCoulGromacsKokkos,HALF,true,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairLJGromacsCoulGromacsKokkos,HALFTHREAD,true,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairLJGromacsCoulGromacsKokkos,FULL,false,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairLJGromacsCoulGromacsKokkos,HALF,false,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairLJGromacsCoulGromacsKokkos,HALFTHREAD,false,CoulLongTable<0> >;
+  friend EV_FLOAT pair_compute_neighlist<PairLJGromacsCoulGromacsKokkos,FULL,CoulLongTable<0> >(PairLJGromacsCoulGromacsKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJGromacsCoulGromacsKokkos,HALF,CoulLongTable<0> >(PairLJGromacsCoulGromacsKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJGromacsCoulGromacsKokkos,HALFTHREAD,CoulLongTable<0> >(PairLJGromacsCoulGromacsKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairLJGromacsCoulGromacsKokkos,CoulLongTable<0> >(PairLJGromacsCoulGromacsKokkos*,
+                                                            NeighListKokkos<DeviceType>*);
+  friend void pair_virial_fdotr_compute<PairLJGromacsCoulGromacsKokkos>(PairLJGromacsCoulGromacsKokkos*);
+
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp
new file mode 100644
index 0000000000..be9d5faaf1
--- /dev/null
+++ b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp
@@ -0,0 +1,333 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Ray Shan (SNL)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "pair_lj_gromacs_kokkos.h"
+#include "kokkos.h"
+#include "atom_kokkos.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "integrate.h"
+#include "respa.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define KOKKOS_CUDA_MAX_THREADS 256
+#define KOKKOS_CUDA_MIN_BLOCKS 8
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJGromacsKokkos<DeviceType>::PairLJGromacsKokkos(LAMMPS *lmp):PairLJGromacs(lmp)
+{
+  respa_enable = 0;
+
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+  cutsq = NULL;
+  cut_inner = NULL;
+  cut_inner_sq = NULL;
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJGromacsKokkos<DeviceType>::~PairLJGromacsKokkos()
+{
+  if (!copymode) {
+    memory->destroy_kokkos(k_eatom,eatom);
+    memory->destroy_kokkos(k_vatom,vatom);
+    k_cutsq = DAT::tdual_ffloat_2d();
+    k_cut_inner_sq = DAT::tdual_ffloat_2d();
+    memory->sfree(cutsq);
+    eatom = NULL;
+    vatom = NULL;
+    cutsq = NULL;
+    cut_inner = NULL;
+    cut_inner_sq = NULL;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJGromacsKokkos<DeviceType>::cleanup_copy() {
+  // WHY needed: this prevents parent copy from deallocating any arrays
+  allocated = 0;
+  cutsq = NULL;
+  cut_inner = NULL;
+  cut_inner_sq = NULL;
+  eatom = NULL;
+  vatom = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJGromacsKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL || neighflag == FULLCLUSTER) no_virial_fdotr_compute = 1;
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_cut_inner.template sync<DeviceType>();
+  k_cut_inner_sq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  q = atomKK->k_q.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  special_lj[0] = force->special_lj[0];
+  special_lj[1] = force->special_lj[1];
+  special_lj[2] = force->special_lj[2];
+  special_lj[3] = force->special_lj[3];
+  qqrd2e = force->qqrd2e;
+  newton_pair = force->newton_pair;
+
+  // loop over neighbors of my atoms
+
+  copymode = 1;
+
+  EV_FLOAT ev = pair_compute<PairLJGromacsKokkos<DeviceType>,CoulLongTable<0> >
+      (this,(NeighListKokkos<DeviceType>*)list);
+
+  DeviceType::fence();
+
+  if (eflag) {
+    eng_vdwl += ev.evdwl;
+    eng_coul += 0.0;
+  }
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  copymode = 0;
+}
+
+/* ----------------------------------------------------------------------
+   compute LJ GROMACS pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJGromacsKokkos<DeviceType>::
+compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype) const {
+
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT r6inv = r2inv*r2inv*r2inv;
+  F_FLOAT forcelj = r6inv *
+    ((STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1)*r6inv -
+     (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2));
+
+  if (rsq > (STACKPARAMS?m_params[itype][jtype].cut_inner_sq:params(itype,jtype).cut_inner_sq)) {
+    const F_FLOAT r = sqrt(rsq);
+    const F_FLOAT tlj = r - (STACKPARAMS?m_params[itype][jtype].cut_inner:params(itype,jtype).cut_inner);
+    const F_FLOAT fswitch = r*tlj*tlj*
+	    ((STACKPARAMS?m_params[itype][jtype].ljsw1:params(itype,jtype).ljsw1) + 
+	     (STACKPARAMS?m_params[itype][jtype].ljsw2:params(itype,jtype).ljsw2)*tlj);
+    forcelj += fswitch;
+  }
+  return forcelj*r2inv;
+}
+
+/* ----------------------------------------------------------------------
+   compute LJ GROMACS pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJGromacsKokkos<DeviceType>::
+compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
+              const int& itype, const int& jtype) const {
+
+  const F_FLOAT r2inv = 1.0/rsq;
+  const F_FLOAT r6inv = r2inv*r2inv*r2inv;
+  F_FLOAT englj = r6inv * 
+    ((STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3)*r6inv -
+     (STACKPARAMS?m_params[itype][jtype].lj4:params(itype,jtype).lj4));
+  englj += (STACKPARAMS?m_params[itype][jtype].ljsw5:params(itype,jtype).ljsw5);
+
+  if (rsq > (STACKPARAMS?m_params[itype][jtype].cut_inner_sq:params(itype,jtype).cut_inner_sq)) {
+    const F_FLOAT r = sqrt(rsq);
+    const F_FLOAT tlj = r - (STACKPARAMS?m_params[itype][jtype].cut_inner:params(itype,jtype).cut_inner);
+    const F_FLOAT eswitch = tlj*tlj*tlj *
+	    ((STACKPARAMS?m_params[itype][jtype].ljsw3:params(itype,jtype).ljsw3) + 
+	     (STACKPARAMS?m_params[itype][jtype].ljsw4:params(itype,jtype).ljsw4)*tlj);
+    englj += eswitch;
+  }
+  return englj;
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJGromacsKokkos<DeviceType>::allocate()
+{
+  PairLJGromacs::allocate();
+
+  int n = atom->ntypes;
+
+  memory->destroy(cutsq);
+  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+
+  memory->destroy(cut_inner);
+  memory->create_kokkos(k_cut_inner,cut_inner,n+1,n+1,"pair:cut_inner");
+  d_cut_inner = k_cut_inner.template view<DeviceType>();
+
+  memory->destroy(cut_inner_sq);
+  memory->create_kokkos(k_cut_inner_sq,cut_inner_sq,n+1,n+1,"pair:cut_inner_sq");
+  d_cut_inner_sq = k_cut_inner_sq.template view<DeviceType>();
+
+  k_params = Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>("PairLJGromacs::params",n+1,n+1);
+  params = k_params.d_view;
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJGromacsKokkos<DeviceType>::settings(int narg, char **arg)
+{
+  if (narg != 2) error->all(FLERR,"Illegal pair_style command");
+
+  PairLJGromacs::settings(narg,arg);
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJGromacsKokkos<DeviceType>::init_style()
+{
+  PairLJGromacs::init_style();
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa)
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  // irequest = neigh request made by parent class
+
+  neighflag = lmp->kokkos->neighflag;
+  int irequest = neighbor->nrequest - 1;
+
+  neighbor->requests[irequest]->
+    kokkos_host = Kokkos::Impl::is_same<DeviceType,LMPHostType>::value &&
+    !Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+  neighbor->requests[irequest]->
+    kokkos_device = Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+
+  if (neighflag == FULL) {
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else if (neighflag == HALF || neighflag == HALFTHREAD) {
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 1;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else {
+    error->all(FLERR,"Cannot use chosen neighbor list style with lj/gromacs/kk");
+  }
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairLJGromacsKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairLJGromacs::init_one(i,j);
+  double cut_inner_sqm = cut_inner_sq[i][j];
+
+  k_params.h_view(i,j).lj1 = lj1[i][j];
+  k_params.h_view(i,j).lj2 = lj2[i][j];
+  k_params.h_view(i,j).lj3 = lj3[i][j];
+  k_params.h_view(i,j).lj4 = lj4[i][j];
+  k_params.h_view(i,j).ljsw1 = ljsw1[i][j];
+  k_params.h_view(i,j).ljsw2 = ljsw2[i][j];
+  k_params.h_view(i,j).ljsw3 = ljsw3[i][j];
+  k_params.h_view(i,j).ljsw4 = ljsw4[i][j];
+  k_params.h_view(i,j).ljsw5 = ljsw5[i][j];
+  k_params.h_view(i,j).cut_inner_sq = cut_inner_sqm;
+  k_params.h_view(i,j).cut_inner = cut_inner[i][j];
+
+  k_params.h_view(j,i) = k_params.h_view(i,j);
+  if(i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.h_view(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = cutone*cutone;
+    m_cut_inner_sq[j][i] = m_cut_inner_sq[i][j] = cut_inner_sqm;
+  }
+
+  k_cutsq.h_view(i,j) = cutone*cutone;
+  k_cutsq.template modify<LMPHostType>();
+  k_cut_inner_sq.h_view(i,j) = cut_inner_sqm;
+  k_cut_inner_sq.template modify<LMPHostType>();
+  k_params.template modify<LMPHostType>();
+
+  return cutone;
+}
+
+template class PairLJGromacsKokkos<LMPDeviceType>;
+#ifdef KOKKOS_HAVE_CUDA
+template class PairLJGromacsKokkos<LMPHostType>;
+#endif
diff --git a/src/KOKKOS/pair_lj_gromacs_kokkos.h b/src/KOKKOS/pair_lj_gromacs_kokkos.h
new file mode 100644
index 0000000000..c7a25eefaf
--- /dev/null
+++ b/src/KOKKOS/pair_lj_gromacs_kokkos.h
@@ -0,0 +1,153 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(lj/gromacs/kk,PairLJGromacsKokkos<LMPDeviceType>)
+PairStyle(lj/gromacs/kk/device,PairLJGromacsKokkos<LMPDeviceType>)
+PairStyle(lj/gromacs/kk/host,PairLJGromacsKokkos<LMPHostType>)
+
+#else
+
+#ifndef LMP_PAIR_LJ_GROMACS_KOKKOS_H
+#define LMP_PAIR_LJ_GROMACS_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_lj_gromacs.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairLJGromacsKokkos : public PairLJGromacs {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=0};
+  typedef DeviceType device_type;
+  PairLJGromacsKokkos(class LAMMPS *);
+  ~PairLJGromacsKokkos();
+
+  void compute(int, int);
+
+  void settings(int, char **);
+  void init_style();
+  double init_one(int, int);
+
+  struct params_lj{
+    params_lj(){cut_inner_sq=0;cut_inner=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;ljsw1=0;ljsw2=0;ljsw3=0;ljsw4=0;ljsw5=0;};
+    params_lj(int i){cut_inner_sq=0;cut_inner=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;ljsw1=0;ljsw2=0;ljsw3=0;ljsw4=0;ljsw5=0;};
+    F_FLOAT cut_inner_sq,cut_inner,lj1,lj2,lj3,lj4,offset,ljsw1,ljsw2,ljsw3,ljsw4,ljsw5;
+  };
+
+ protected:
+  void cleanup_copy();
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j, const int& itype,
+                        const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
+    return 0.0;
+  }
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const{
+    return 0.0;
+  }
+
+  Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_lj**,
+    Kokkos::LayoutRight,DeviceType>::t_dev_const params;
+  // hardwired to space for 15 atom types
+  params_lj m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+
+  F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  F_FLOAT m_cut_inner[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  F_FLOAT m_cut_inner_sq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename ArrayTypes<DeviceType>::t_x_array_randomread x;
+  typename ArrayTypes<DeviceType>::t_x_array c_x;
+  typename ArrayTypes<DeviceType>::t_f_array f;
+  typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
+  typename ArrayTypes<DeviceType>::t_float_1d_randomread q;
+
+  DAT::tdual_efloat_1d k_eatom;
+  DAT::tdual_virial_array k_vatom;
+  typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
+  typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
+
+  int newton_pair;
+
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_inner;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_inner;
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_inner_sq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_inner_sq;
+
+  typename ArrayTypes<DeviceType>::t_ffloat_1d_randomread
+    d_rtable, d_drtable, d_ftable, d_dftable,
+    d_ctable, d_dctable, d_etable, d_detable;
+  class AtomKokkos *atomKK;
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  double special_lj[4];
+  double qqrd2e;
+
+  void allocate();
+
+  friend class PairComputeFunctor<PairLJGromacsKokkos,FULL,true,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairLJGromacsKokkos,HALF,true,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairLJGromacsKokkos,HALFTHREAD,true,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairLJGromacsKokkos,FULL,false,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairLJGromacsKokkos,HALF,false,CoulLongTable<1> >;
+  friend class PairComputeFunctor<PairLJGromacsKokkos,HALFTHREAD,false,CoulLongTable<1> >;
+  friend EV_FLOAT pair_compute_neighlist<PairLJGromacsKokkos,FULL,CoulLongTable<1> >(PairLJGromacsKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJGromacsKokkos,HALF,CoulLongTable<1> >(PairLJGromacsKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJGromacsKokkos,HALFTHREAD,CoulLongTable<1> >(PairLJGromacsKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairLJGromacsKokkos,CoulLongTable<1> >(PairLJGromacsKokkos*,
+                                                            NeighListKokkos<DeviceType>*);
+  friend class PairComputeFunctor<PairLJGromacsKokkos,FULL,true,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairLJGromacsKokkos,HALF,true,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairLJGromacsKokkos,HALFTHREAD,true,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairLJGromacsKokkos,FULL,false,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairLJGromacsKokkos,HALF,false,CoulLongTable<0> >;
+  friend class PairComputeFunctor<PairLJGromacsKokkos,HALFTHREAD,false,CoulLongTable<0> >;
+  friend EV_FLOAT pair_compute_neighlist<PairLJGromacsKokkos,FULL,CoulLongTable<0> >(PairLJGromacsKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJGromacsKokkos,HALF,CoulLongTable<0> >(PairLJGromacsKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJGromacsKokkos,HALFTHREAD,CoulLongTable<0> >(PairLJGromacsKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairLJGromacsKokkos,CoulLongTable<0> >(PairLJGromacsKokkos*,
+                                                            NeighListKokkos<DeviceType>*);
+  friend void pair_virial_fdotr_compute<PairLJGromacsKokkos>(PairLJGromacsKokkos*);
+
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
-- 
GitLab


From 550b6b0a973a21eb538eb1dbe93095122e52ff98 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 27 Mar 2015 13:56:40 +0000
Subject: [PATCH 402/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13306
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_commands.html | 20 ++++++++++----------
 doc/Section_commands.txt  | 30 +++++++++++++++---------------
 doc/atom_style.html       |  2 +-
 doc/atom_style.txt        |  2 +-
 doc/pair_buck.html        |  4 ++++
 doc/pair_buck.txt         |  2 ++
 doc/pair_class2.html      |  6 ++++++
 doc/pair_class2.txt       |  3 +++
 doc/pair_coul.html        |  4 ++++
 doc/pair_coul.txt         |  2 ++
 doc/pair_lj.html          |  4 ++++
 doc/pair_lj.txt           |  2 ++
 12 files changed, 54 insertions(+), 27 deletions(-)

diff --git a/doc/Section_commands.html b/doc/Section_commands.html
index 3ee7047b55..be6c905d1f 100644
--- a/doc/Section_commands.html
+++ b/doc/Section_commands.html
@@ -491,20 +491,20 @@ KOKKOS, o = USER-OMP, t = OPT.
 <TR ALIGN="center"><TD ><A HREF = "pair_none.html">none</A></TD><TD ><A HREF = "pair_hybrid.html">hybrid</A></TD><TD ><A HREF = "pair_hybrid.html">hybrid/overlay</A></TD><TD ><A HREF = "pair_adp.html">adp (o)</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "pair_airebo.html">airebo (o)</A></TD><TD ><A HREF = "pair_beck.html">beck (go)</A></TD><TD ><A HREF = "pair_body.html">body</A></TD><TD ><A HREF = "pair_bop.html">bop</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "pair_born.html">born (go)</A></TD><TD ><A HREF = "pair_born.html">born/coul/long (cgo)</A></TD><TD ><A HREF = "pair_born.html">born/coul/msm (o)</A></TD><TD ><A HREF = "pair_born.html">born/coul/wolf (go)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_brownian.html">brownian (o)</A></TD><TD ><A HREF = "pair_brownian.html">brownian/poly (o)</A></TD><TD ><A HREF = "pair_buck.html">buck (cgko)</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/cut (cgo)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_buck.html">buck/coul/long (cgo)</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/msm (o)</A></TD><TD ><A HREF = "pair_buck_long.html">buck/long/coul/long (o)</A></TD><TD ><A HREF = "pair_colloid.html">colloid (go)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_comb.html">comb (o)</A></TD><TD ><A HREF = "pair_comb.html">comb3</A></TD><TD ><A HREF = "pair_coul.html">coul/cut (gko)</A></TD><TD ><A HREF = "pair_coul.html">coul/debye (go)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/dsf (gko)</A></TD><TD ><A HREF = "pair_coul.html">coul/long (go)</A></TD><TD ><A HREF = "pair_coul.html">coul/msm</A></TD><TD ><A HREF = "pair_coul.html">coul/streitz</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_brownian.html">brownian (o)</A></TD><TD ><A HREF = "pair_brownian.html">brownian/poly (o)</A></TD><TD ><A HREF = "pair_buck.html">buck (cgko)</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/cut (cgko)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_buck.html">buck/coul/long (cgko)</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/msm (o)</A></TD><TD ><A HREF = "pair_buck_long.html">buck/long/coul/long (o)</A></TD><TD ><A HREF = "pair_colloid.html">colloid (go)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_comb.html">comb (o)</A></TD><TD ><A HREF = "pair_comb.html">comb3</A></TD><TD ><A HREF = "pair_coul.html">coul/cut (gko)</A></TD><TD ><A HREF = "pair_coul.html">coul/debye (gko)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/dsf (gko)</A></TD><TD ><A HREF = "pair_coul.html">coul/long (gko)</A></TD><TD ><A HREF = "pair_coul.html">coul/msm</A></TD><TD ><A HREF = "pair_coul.html">coul/streitz</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/wolf (ko)</A></TD><TD ><A HREF = "pair_dpd.html">dpd (o)</A></TD><TD ><A HREF = "pair_dpd.html">dpd/tstat (o)</A></TD><TD ><A HREF = "pair_dsmc.html">dsmc</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam (cgkot)</A></TD><TD ><A HREF = "pair_eam.html">eam/alloy (cgot)</A></TD><TD ><A HREF = "pair_eam.html">eam/fs (cgot)</A></TD><TD ><A HREF = "pair_eim.html">eim (o)</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "pair_gauss.html">gauss (go)</A></TD><TD ><A HREF = "pair_gayberne.html">gayberne (gio)</A></TD><TD ><A HREF = "pair_gran.html">gran/hertz/history (o)</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke (co)</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "pair_gran.html">gran/hooke/history (o)</A></TD><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/lj (o)</A></TD><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/morse (o)</A></TD><TD ><A HREF = "pair_kim.html">kim</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_lcbop.html">lcbop</A></TD><TD ><A HREF = "pair_line_lj.html">line/lj (o)</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm (co)</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/implicit (co)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long (cgio)</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/msm</A></TD><TD ><A HREF = "pair_class2.html">lj/class2 (cgo)</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/cut (co)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_class2.html">lj/class2/coul/long (cgo)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut (cgikot)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut (cgko)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/debye (cgo)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/dsf (go)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long (cgikot)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/msm (go)</A></TD><TD ><A HREF = "pair_dipole.html">lj/cut/dipole/cut (go)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_dipole.html">lj/cut/dipole/long</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/tip4p/cut (o)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/tip4p/long (ot)</A></TD><TD ><A HREF = "pair_lj_expand.html">lj/expand (cgo)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_gromacs.html">lj/gromacs (cgo)</A></TD><TD ><A HREF = "pair_gromacs.html">lj/gromacs/coul/gromacs (co)</A></TD><TD ><A HREF = "pair_lj_long.html">lj/long/coul/long (o)</A></TD><TD ><A HREF = "pair_dipole.html">lj/long/dipole/long</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_lcbop.html">lcbop</A></TD><TD ><A HREF = "pair_line_lj.html">line/lj (o)</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm (cko)</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/implicit (cko)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long (cgiko)</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/msm</A></TD><TD ><A HREF = "pair_class2.html">lj/class2 (cgko)</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/cut (cko)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_class2.html">lj/class2/coul/long (cgko)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut (cgikot)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut (cgko)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/debye (cgko)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/dsf (gko)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long (cgikot)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/msm (go)</A></TD><TD ><A HREF = "pair_dipole.html">lj/cut/dipole/cut (go)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_dipole.html">lj/cut/dipole/long</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/tip4p/cut (o)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/tip4p/long (ot)</A></TD><TD ><A HREF = "pair_lj_expand.html">lj/expand (cgko)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_gromacs.html">lj/gromacs (cgko)</A></TD><TD ><A HREF = "pair_gromacs.html">lj/gromacs/coul/gromacs (cko)</A></TD><TD ><A HREF = "pair_lj_long.html">lj/long/coul/long (o)</A></TD><TD ><A HREF = "pair_dipole.html">lj/long/dipole/long</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "pair_lj_long.html">lj/long/tip4p/long</A></TD><TD ><A HREF = "pair_lj_smooth.html">lj/smooth (co)</A></TD><TD ><A HREF = "pair_lj_smooth_linear.html">lj/smooth/linear (o)</A></TD><TD ><A HREF = "pair_lj96.html">lj96/cut (cgo)</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "pair_lubricate.html">lubricate (o)</A></TD><TD ><A HREF = "pair_lubricate.html">lubricate/poly (o)</A></TD><TD ><A HREF = "pair_lubricateU.html">lubricateU</A></TD><TD ><A HREF = "pair_lubricateU.html">lubricateU/poly</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "pair_meam.html">meam (o)</A></TD><TD ><A HREF = "pair_mie.html">mie/cut (o)</A></TD><TD ><A HREF = "pair_morse.html">morse (cgot)</A></TD><TD ><A HREF = "pair_nb3b_harmonic.html">nb3b/harmonic (o)</A></TD></TR>
diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt
index 92d6a6d350..e31670f17e 100644
--- a/doc/Section_commands.txt
+++ b/doc/Section_commands.txt
@@ -751,17 +751,17 @@ KOKKOS, o = USER-OMP, t = OPT.
 "brownian (o)"_pair_brownian.html,
 "brownian/poly (o)"_pair_brownian.html,
 "buck (cgko)"_pair_buck.html,
-"buck/coul/cut (cgo)"_pair_buck.html,
-"buck/coul/long (cgo)"_pair_buck.html,
+"buck/coul/cut (cgko)"_pair_buck.html,
+"buck/coul/long (cgko)"_pair_buck.html,
 "buck/coul/msm (o)"_pair_buck.html,
 "buck/long/coul/long (o)"_pair_buck_long.html,
 "colloid (go)"_pair_colloid.html,
 "comb (o)"_pair_comb.html,
 "comb3"_pair_comb.html,
 "coul/cut (gko)"_pair_coul.html,
-"coul/debye (go)"_pair_coul.html,
+"coul/debye (gko)"_pair_coul.html,
 "coul/dsf (gko)"_pair_coul.html,
-"coul/long (go)"_pair_coul.html,
+"coul/long (gko)"_pair_coul.html,
 "coul/msm"_pair_coul.html,
 "coul/streitz"_pair_coul.html,
 "coul/wolf (ko)"_pair_coul.html,
@@ -782,26 +782,26 @@ KOKKOS, o = USER-OMP, t = OPT.
 "kim"_pair_kim.html,
 "lcbop"_pair_lcbop.html,
 "line/lj (o)"_pair_line_lj.html,
-"lj/charmm/coul/charmm (co)"_pair_charmm.html,
-"lj/charmm/coul/charmm/implicit (co)"_pair_charmm.html,
-"lj/charmm/coul/long (cgio)"_pair_charmm.html,
+"lj/charmm/coul/charmm (cko)"_pair_charmm.html,
+"lj/charmm/coul/charmm/implicit (cko)"_pair_charmm.html,
+"lj/charmm/coul/long (cgiko)"_pair_charmm.html,
 "lj/charmm/coul/msm"_pair_charmm.html,
-"lj/class2 (cgo)"_pair_class2.html,
-"lj/class2/coul/cut (co)"_pair_class2.html,
-"lj/class2/coul/long (cgo)"_pair_class2.html,
+"lj/class2 (cgko)"_pair_class2.html,
+"lj/class2/coul/cut (cko)"_pair_class2.html,
+"lj/class2/coul/long (cgko)"_pair_class2.html,
 "lj/cut (cgikot)"_pair_lj.html,
 "lj/cut/coul/cut (cgko)"_pair_lj.html,
-"lj/cut/coul/debye (cgo)"_pair_lj.html,
-"lj/cut/coul/dsf (go)"_pair_lj.html,
+"lj/cut/coul/debye (cgko)"_pair_lj.html,
+"lj/cut/coul/dsf (gko)"_pair_lj.html,
 "lj/cut/coul/long (cgikot)"_pair_lj.html,
 "lj/cut/coul/msm (go)"_pair_lj.html,
 "lj/cut/dipole/cut (go)"_pair_dipole.html,
 "lj/cut/dipole/long"_pair_dipole.html,
 "lj/cut/tip4p/cut (o)"_pair_lj.html,
 "lj/cut/tip4p/long (ot)"_pair_lj.html,
-"lj/expand (cgo)"_pair_lj_expand.html,
-"lj/gromacs (cgo)"_pair_gromacs.html,
-"lj/gromacs/coul/gromacs (co)"_pair_gromacs.html,
+"lj/expand (cgko)"_pair_lj_expand.html,
+"lj/gromacs (cgko)"_pair_gromacs.html,
+"lj/gromacs/coul/gromacs (cko)"_pair_gromacs.html,
 "lj/long/coul/long (o)"_pair_lj_long.html,
 "lj/long/dipole/long"_pair_dipole.html,
 "lj/long/tip4p/long"_pair_lj_long.html,
diff --git a/doc/atom_style.html b/doc/atom_style.html
index c0ee353523..6c690b135f 100644
--- a/doc/atom_style.html
+++ b/doc/atom_style.html
@@ -26,7 +26,7 @@
     template-ID = ID of molecule template specified in a separate <A HREF = "molecule.html">molecule</A> command
   <I>hybrid</I> args = list of one or more sub-styles, each with their args 
 </PRE>
-<LI>accelerated styles (with same args) = <I>angle/cuda</I> or <I>angle/kokkos</I> or <I>atomic/cuda</I> or <I>atomic/kokkos</I> or <I>bond/kokkos</I> or <I>charge/cuda</I> or <I>charge/kokkos</I> or <I>full/cuda</I> or <I>full/kokkos</I> or <I>molecular/kokkos</I> 
+<LI>accelerated styles (with same args) = <I>angle/cuda</I> or <I>angle/kk</I> or <I>atomic/cuda</I> or <I>atomic/kk</I> or <I>bond/kk</I> or <I>charge/cuda</I> or <I>charge/kk</I> or <I>full/cuda</I> or <I>full/kk</I> or <I>molecular/kk</I> 
 
 
 </UL>
diff --git a/doc/atom_style.txt b/doc/atom_style.txt
index ef2427c254..4750cbfbdd 100644
--- a/doc/atom_style.txt
+++ b/doc/atom_style.txt
@@ -24,7 +24,7 @@ style = {angle} or {atomic} or {body} or {bond} or {charge} or {dipole} or \
     template-ID = ID of molecule template specified in a separate "molecule"_molecule.html command
   {hybrid} args = list of one or more sub-styles, each with their args :pre
 
-accelerated styles (with same args) = {angle/cuda} or {angle/kokkos} or {atomic/cuda} or {atomic/kokkos} or {bond/kokkos} or {charge/cuda} or {charge/kokkos} or {full/cuda} or {full/kokkos} or {molecular/kokkos} :l
+accelerated styles (with same args) = {angle/cuda} or {angle/kk} or {atomic/cuda} or {atomic/kk} or {bond/kk} or {charge/cuda} or {charge/kk} or {full/cuda} or {full/kk} or {molecular/kk} :l
 :ule
 
 [Examples:]
diff --git a/doc/pair_buck.html b/doc/pair_buck.html
index 8671839fef..1e14667251 100644
--- a/doc/pair_buck.html
+++ b/doc/pair_buck.html
@@ -25,6 +25,8 @@
 </H3>
 <H3>pair_style buck/coul/cut/gpu command 
 </H3>
+<H3>pair_style buck/coul/cut/kk command 
+</H3>
 <H3>pair_style buck/coul/cut/omp command 
 </H3>
 <H3>pair_style buck/coul/long command 
@@ -33,6 +35,8 @@
 </H3>
 <H3>pair_style buck/coul/long/gpu command 
 </H3>
+<H3>pair_style buck/coul/long/kk command 
+</H3>
 <H3>pair_style buck/coul/long/omp command 
 </H3>
 <H3>pair_style buck/coul/msm command 
diff --git a/doc/pair_buck.txt b/doc/pair_buck.txt
index bdda6501d8..2409c24ee9 100644
--- a/doc/pair_buck.txt
+++ b/doc/pair_buck.txt
@@ -14,10 +14,12 @@ pair_style buck/omp command :h3
 pair_style buck/coul/cut command :h3
 pair_style buck/coul/cut/cuda command :h3
 pair_style buck/coul/cut/gpu command :h3
+pair_style buck/coul/cut/kk command :h3
 pair_style buck/coul/cut/omp command :h3
 pair_style buck/coul/long command :h3
 pair_style buck/coul/long/cuda command :h3
 pair_style buck/coul/long/gpu command :h3
+pair_style buck/coul/long/kk command :h3
 pair_style buck/coul/long/omp command :h3
 pair_style buck/coul/msm command :h3
 pair_style buck/coul/msm/omp command :h3
diff --git a/doc/pair_class2.html b/doc/pair_class2.html
index e461829e5b..58c66b927c 100644
--- a/doc/pair_class2.html
+++ b/doc/pair_class2.html
@@ -15,12 +15,16 @@
 </H3>
 <H3>pair_style lj/class2/gpu command 
 </H3>
+<H3>pair_style lj/class2/kk command 
+</H3>
 <H3>pair_style lj/class2/omp command 
 </H3>
 <H3>pair_style lj/class2/coul/cut command 
 </H3>
 <H3>pair_style lj/class2/coul/cut/cuda command 
 </H3>
+<H3>pair_style lj/class2/coul/cut/kk command 
+</H3>
 <H3>pair_style lj/class2/coul/cut/omp command 
 </H3>
 <H3>pair_style lj/class2/coul/long command 
@@ -29,6 +33,8 @@
 </H3>
 <H3>pair_style lj/class2/coul/long/gpu command 
 </H3>
+<H3>pair_style lj/class2/coul/long/kk command 
+</H3>
 <H3>pair_style lj/class2/coul/long/omp command 
 </H3>
 <P><B>Syntax:</B>
diff --git a/doc/pair_class2.txt b/doc/pair_class2.txt
index 906e25f63e..66ba2b7f30 100644
--- a/doc/pair_class2.txt
+++ b/doc/pair_class2.txt
@@ -9,13 +9,16 @@
 pair_style lj/class2 command :h3
 pair_style lj/class2/cuda command :h3
 pair_style lj/class2/gpu command :h3
+pair_style lj/class2/kk command :h3
 pair_style lj/class2/omp command :h3
 pair_style lj/class2/coul/cut command :h3
 pair_style lj/class2/coul/cut/cuda command :h3
+pair_style lj/class2/coul/cut/kk command :h3
 pair_style lj/class2/coul/cut/omp command :h3
 pair_style lj/class2/coul/long command :h3
 pair_style lj/class2/coul/long/cuda command :h3
 pair_style lj/class2/coul/long/gpu command :h3
+pair_style lj/class2/coul/long/kk command :h3
 pair_style lj/class2/coul/long/omp command :h3
 
 [Syntax:]
diff --git a/doc/pair_coul.html b/doc/pair_coul.html
index 466dfd33c1..176e331f89 100644
--- a/doc/pair_coul.html
+++ b/doc/pair_coul.html
@@ -21,6 +21,8 @@
 </H3>
 <H3>pair_style coul/debye/gpu command 
 </H3>
+<H3>pair_style coul/debye/kk command 
+</H3>
 <H3>pair_style coul/debye/omp command 
 </H3>
 <H3>pair_style coul/dsf command 
@@ -37,6 +39,8 @@
 </H3>
 <H3>pair_style coul/long/gpu command 
 </H3>
+<H3>pair_style coul/long/kk command 
+</H3>
 <H3>pair_style coul/msm command 
 </H3>
 <H3>pair_style coul/msm/omp command 
diff --git a/doc/pair_coul.txt b/doc/pair_coul.txt
index 46fbf307f0..a6fbda3785 100644
--- a/doc/pair_coul.txt
+++ b/doc/pair_coul.txt
@@ -12,6 +12,7 @@ pair_style coul/cut/kk command :h3
 pair_style coul/cut/omp command :h3
 pair_style coul/debye command :h3
 pair_style coul/debye/gpu command :h3
+pair_style coul/debye/kk command :h3
 pair_style coul/debye/omp command :h3
 pair_style coul/dsf command :h3
 pair_style coul/dsf/gpu command :h3
@@ -20,6 +21,7 @@ pair_style coul/dsf/omp command :h3
 pair_style coul/long command :h3
 pair_style coul/long/omp command :h3
 pair_style coul/long/gpu command :h3
+pair_style coul/long/kk command :h3
 pair_style coul/msm command :h3
 pair_style coul/msm/omp command :h3
 pair_style coul/streitz command :h3
diff --git a/doc/pair_lj.html b/doc/pair_lj.html
index bcdf8e56d1..1a8c57f73a 100644
--- a/doc/pair_lj.html
+++ b/doc/pair_lj.html
@@ -37,12 +37,16 @@
 </H3>
 <H3>pair_style lj/cut/coul/debye/gpu command 
 </H3>
+<H3>pair_style lj/cut/coul/debye/kk command 
+</H3>
 <H3>pair_style lj/cut/coul/debye/omp command 
 </H3>
 <H3>pair_style lj/cut/coul/dsf command 
 </H3>
 <H3>pair_style lj/cut/coul/dsf/gpu command 
 </H3>
+<H3>pair_style lj/cut/coul/dsf/kk command 
+</H3>
 <H3>pair_style lj/cut/coul/dsf/omp command 
 </H3>
 <H3>pair_style lj/cut/coul/long command 
diff --git a/doc/pair_lj.txt b/doc/pair_lj.txt
index a308d81f8c..1a9fea5eef 100644
--- a/doc/pair_lj.txt
+++ b/doc/pair_lj.txt
@@ -20,9 +20,11 @@ pair_style lj/cut/coul/cut/omp command :h3
 pair_style lj/cut/coul/debye command :h3
 pair_style lj/cut/coul/debye/cuda command :h3
 pair_style lj/cut/coul/debye/gpu command :h3
+pair_style lj/cut/coul/debye/kk command :h3
 pair_style lj/cut/coul/debye/omp command :h3
 pair_style lj/cut/coul/dsf command :h3
 pair_style lj/cut/coul/dsf/gpu command :h3
+pair_style lj/cut/coul/dsf/kk command :h3
 pair_style lj/cut/coul/dsf/omp command :h3
 pair_style lj/cut/coul/long command :h3
 pair_style lj/cut/coul/long/cuda command :h3
-- 
GitLab


From 118418eb14d1b76716a5244f9496ec6bcaa4ef20 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 27 Mar 2015 13:59:28 +0000
Subject: [PATCH 403/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13307
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index f4a4ffa83a..7e55002a99 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "25 Mar 2015"
+#define LAMMPS_VERSION "27 Mar 2015"
-- 
GitLab


From fc64a9a443d6fe331abbaf01c48a3bbe3e7cfae2 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 27 Mar 2015 13:59:30 +0000
Subject: [PATCH 404/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13308
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index 685c5e36f0..107ac89afe 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="25 Mar 2015 version">
+<META NAME="docnumber" CONTENT="27 Mar 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>25 Mar 2015 version 
+<CENTER><H4>27 Mar 2015 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index 89f4c53a60..fd18a5ef3a 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="25 Mar 2015 version">
+<META NAME="docnumber" CONTENT="27 Mar 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-25 Mar 2015 version :c,h4
+27 Mar 2015 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From f314fbc9cdba2ff76b1cd85da2e665ade3d193f6 Mon Sep 17 00:00:00 2001
From: stamoor <stamoor@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 27 Mar 2015 14:56:28 +0000
Subject: [PATCH 405/479] Fixing some Kokkos issues

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13310 f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
 src/KOKKOS/pair_coul_cut_kokkos.h  | 9 ++++-----
 src/KOKKOS/pair_coul_dsf_kokkos.h  | 2 +-
 src/KOKKOS/pair_coul_wolf_kokkos.h | 2 +-
 src/KOKKOS/pair_table_kokkos.h     | 2 +-
 4 files changed, 7 insertions(+), 8 deletions(-)

diff --git a/src/KOKKOS/pair_coul_cut_kokkos.h b/src/KOKKOS/pair_coul_cut_kokkos.h
index 03202c4099..29b16d94b8 100644
--- a/src/KOKKOS/pair_coul_cut_kokkos.h
+++ b/src/KOKKOS/pair_coul_cut_kokkos.h
@@ -31,7 +31,7 @@ namespace LAMMPS_NS {
 template<class DeviceType>
 class PairCoulCutKokkos : public PairCoulCut {
  public:
-  enum {EnabledNeighFlags=FULL&HALFTHREAD&HALF};
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
   enum {COUL_FLAG=1};
   typedef DeviceType device_type;
   PairCoulCutKokkos(class LAMMPS *);
@@ -114,13 +114,12 @@ class PairCoulCutKokkos : public PairCoulCut {
   friend class PairComputeFunctor<PairCoulCutKokkos,FULL,true>;
   friend class PairComputeFunctor<PairCoulCutKokkos,HALF,true>;
   friend class PairComputeFunctor<PairCoulCutKokkos,HALFTHREAD,true>;
-  friend class PairComputeFunctor<PairCoulCutKokkos,N2,true>;
-  friend class PairComputeFunctor<PairCoulCutKokkos,FULLCLUSTER,true >;
   friend class PairComputeFunctor<PairCoulCutKokkos,FULL,false>;
   friend class PairComputeFunctor<PairCoulCutKokkos,HALF,false>;
   friend class PairComputeFunctor<PairCoulCutKokkos,HALFTHREAD,false>;
-  friend class PairComputeFunctor<PairCoulCutKokkos,N2,false>;
-  friend class PairComputeFunctor<PairCoulCutKokkos,FULLCLUSTER,false >;
+  friend EV_FLOAT pair_compute_neighlist<PairCoulCutKokkos,FULL,void>(PairCoulCutKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairCoulCutKokkos,HALF,void>(PairCoulCutKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairCoulCutKokkos,HALFTHREAD,void>(PairCoulCutKokkos*,NeighListKokkos<DeviceType>*);
   friend EV_FLOAT pair_compute<PairCoulCutKokkos,void>(PairCoulCutKokkos*,
                                                        NeighListKokkos<DeviceType>*);
   friend void pair_virial_fdotr_compute<PairCoulCutKokkos>(PairCoulCutKokkos*);
diff --git a/src/KOKKOS/pair_coul_dsf_kokkos.h b/src/KOKKOS/pair_coul_dsf_kokkos.h
index 7fe68aa10b..342a96d844 100755
--- a/src/KOKKOS/pair_coul_dsf_kokkos.h
+++ b/src/KOKKOS/pair_coul_dsf_kokkos.h
@@ -34,7 +34,7 @@ struct TagPairCoulDSFKernelA{};
 template<class DeviceType>
 class PairCoulDSFKokkos : public PairCoulDSF {
  public:
-  enum {EnabledNeighFlags=FULL&HALFTHREAD&HALF};
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
   enum {COUL_FLAG=1};
   typedef DeviceType device_type;
   typedef EV_FLOAT value_type;
diff --git a/src/KOKKOS/pair_coul_wolf_kokkos.h b/src/KOKKOS/pair_coul_wolf_kokkos.h
index fccfd4bdce..2ae184f351 100755
--- a/src/KOKKOS/pair_coul_wolf_kokkos.h
+++ b/src/KOKKOS/pair_coul_wolf_kokkos.h
@@ -34,7 +34,7 @@ struct TagPairCoulWolfKernelA{};
 template<class DeviceType>
 class PairCoulWolfKokkos : public PairCoulWolf {
  public:
-  enum {EnabledNeighFlags=FULL&HALFTHREAD&HALF};
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
   enum {COUL_FLAG=1};
   typedef DeviceType device_type;
   typedef EV_FLOAT value_type;
diff --git a/src/KOKKOS/pair_table_kokkos.h b/src/KOKKOS/pair_table_kokkos.h
index c59a05f866..f497626ba7 100644
--- a/src/KOKKOS/pair_table_kokkos.h
+++ b/src/KOKKOS/pair_table_kokkos.h
@@ -41,7 +41,7 @@ template<class DeviceType>
 class PairTableKokkos : public Pair {
  public:
 
-  enum {EnabledNeighFlags=FULL&HALFTHREAD&HALF&N2&FULLCLUSTER};
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2|FULLCLUSTER};
   enum {COUL_FLAG=0};
   typedef DeviceType device_type;
 
-- 
GitLab


From b3d89e0b426494170fd1a2c9eeea7863d233b281 Mon Sep 17 00:00:00 2001
From: stamoor <stamoor@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 27 Mar 2015 15:24:42 +0000
Subject: [PATCH 406/479] Fixing another Kokkos issue

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13311 f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
 src/KOKKOS/Install.sh | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh
index c28f68280e..e0a51745da 100644
--- a/src/KOKKOS/Install.sh
+++ b/src/KOKKOS/Install.sh
@@ -118,13 +118,13 @@ action pair_lj_cut_coul_debye_kokkos.cpp
 action pair_lj_cut_coul_debye_kokkos.h
 action pair_lj_cut_coul_dsf_kokkos.cpp
 action pair_lj_cut_coul_dsf_kokkos.h
-action pair_lj_cut_coul_long_kokkos.cpp pair_lj_cut_coul_long.cpp pair_lj_cut_coul_long_kokkos.cpp pair_lj_cut_co.cpp
-action pair_lj_cut_coul_long_kokkos.h pair_lj_cut_coul_long.h pair_lj_cut_coul_long_kokkos.h pair_lj_cut_co.h
+action pair_lj_cut_coul_long_kokkos.cpp pair_lj_cut_coul_long.cpp
+action pair_lj_cut_coul_long_kokkos.h pair_lj_cut_coul_long.h
 action pair_lj_cut_kokkos.cpp
 action pair_lj_cut_kokkos.h
 action pair_lj_expand_kokkos.cpp
 action pair_lj_expand_kokkos.h
-action pair_lj_gromacs_coul_gromacs_kokkos.cp
+action pair_lj_gromacs_coul_gromacs_kokkos.cpp
 action pair_lj_gromacs_coul_gromacs_kokkos.h
 action pair_lj_gromacs_kokkos.cpp
 action pair_lj_gromacs_kokkos.h
-- 
GitLab


From 43d48e60ed6f1f71e555af3a89cc649540f2e3e0 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 27 Mar 2015 16:07:03 +0000
Subject: [PATCH 407/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13312
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/KOKKOS/Install.sh | 1 -
 1 file changed, 1 deletion(-)

diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh
index e0a51745da..d857476c46 100644
--- a/src/KOKKOS/Install.sh
+++ b/src/KOKKOS/Install.sh
@@ -26,7 +26,6 @@ action () {
 
 touch ../accelerator_kokkos.h
 touch ../memory.h
-touch ../special.cpp
 
 # list of files with optional dependcies
 
-- 
GitLab


From fd1e7078b4e74919dfcf0b6d4a78c6854c0e1a9f Mon Sep 17 00:00:00 2001
From: stamoor <stamoor@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 27 Mar 2015 16:08:31 +0000
Subject: [PATCH 408/479] Fixing Kokkos issue

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13313 f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
 src/KOKKOS/Install.sh | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh
index d857476c46..8217609514 100644
--- a/src/KOKKOS/Install.sh
+++ b/src/KOKKOS/Install.sh
@@ -82,8 +82,8 @@ action neighbor_kokkos.cpp
 action neighbor_kokkos.h
 action pair_buck_coul_cut_kokkos.cpp
 action pair_buck_coul_cut_kokkos.h
-action pair_buck_coul_long_kokkos.cpp
-action pair_buck_coul_long_kokkos.h
+action pair_buck_coul_long_kokkos.cpp pair_buck_coul_long.cpp
+action pair_buck_coul_long_kokkos.h pair_buck_coul_long.h
 action pair_buck_kokkos.cpp
 action pair_buck_kokkos.h
 action pair_coul_cut_kokkos.cpp
@@ -92,8 +92,8 @@ action pair_coul_debye_kokkos.cpp
 action pair_coul_debye_kokkos.h
 action pair_coul_dsf_kokkos.cpp
 action pair_coul_dsf_kokkos.h
-action pair_coul_long_kokkos.cpp
-action pair_coul_long_kokkos.h
+action pair_coul_long_kokkos.cpp pair_coul_long.cpp
+action pair_coul_long_kokkos.h pair_coul_long.h
 action pair_coul_wolf_kokkos.cpp
 action pair_coul_wolf_kokkos.h
 action pair_eam_kokkos.cpp pair_eam.cpp
-- 
GitLab


From c56fbcd1a38d02278fa858b41537e626cbea287e Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 27 Mar 2015 19:55:56 +0000
Subject: [PATCH 409/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13315
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/neighbor.cpp | 3 ++-
 src/special.cpp  | 2 +-
 2 files changed, 3 insertions(+), 2 deletions(-)

diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index 37e6696ffd..d2face512f 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -876,7 +876,8 @@ void Neighbor::init()
   int bond_off = 0;
   int angle_off = 0;
   for (i = 0; i < modify->nfix; i++)
-    if (strcmp(modify->fix[i]->style,"shake") == 0)
+    if ((strcmp(modify->fix[i]->style,"shake") == 0)
+        || (strcmp(modify->fix[i]->style,"rattle") == 0))
       bond_off = angle_off = 1;
   if (force->bond && force->bond_match("quartic")) bond_off = 1;
 
diff --git a/src/special.cpp b/src/special.cpp
index 420a8388ab..6b969e0006 100644
--- a/src/special.cpp
+++ b/src/special.cpp
@@ -220,7 +220,7 @@ void Special::build()
   // extract count from buffer that has cycled back to me
   // nspecial[i][1] = # of 1-3 neighbors of atom i
 
-  j = 0;
+<  j = 0;
   for (i = 0; i < nlocal; i++) {
     nspecial[i][1] = buf[j];
     j += 2 + nspecial[i][0];
-- 
GitLab


From 507adef0787f84fe225c19b01798f6846de51e6b Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 27 Mar 2015 19:56:16 +0000
Subject: [PATCH 410/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13316
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/special.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/special.cpp b/src/special.cpp
index 6b969e0006..420a8388ab 100644
--- a/src/special.cpp
+++ b/src/special.cpp
@@ -220,7 +220,7 @@ void Special::build()
   // extract count from buffer that has cycled back to me
   // nspecial[i][1] = # of 1-3 neighbors of atom i
 
-<  j = 0;
+  j = 0;
   for (i = 0; i < nlocal; i++) {
     nspecial[i][1] = buf[j];
     j += 2 + nspecial[i][0];
-- 
GitLab


From 514c7c313f8c285a2017b48dabfcfcf0896ebfa4 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 27 Mar 2015 19:57:05 +0000
Subject: [PATCH 411/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13317
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index 7e55002a99..eff88cd933 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "27 Mar 2015"
+#define LAMMPS_VERSION "28 Mar 2015"
-- 
GitLab


From bc06bcf854c124a3e3d89109e5908d624730ff23 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 27 Mar 2015 19:57:11 +0000
Subject: [PATCH 412/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13318
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index 107ac89afe..380eb61817 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="27 Mar 2015 version">
+<META NAME="docnumber" CONTENT="28 Mar 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>27 Mar 2015 version 
+<CENTER><H4>28 Mar 2015 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index fd18a5ef3a..45c637f1e4 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="27 Mar 2015 version">
+<META NAME="docnumber" CONTENT="28 Mar 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-27 Mar 2015 version :c,h4
+28 Mar 2015 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From 9435c9dcb15aa500eb4f0e65cb3ea9b51b2ca6e6 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 27 Mar 2015 20:39:27 +0000
Subject: [PATCH 413/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13320
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/CORESHELL/compute_temp_cs.cpp |   7 +-
 src/USER-FEP/compute_fep.h        |   1 -
 src/USER-MOLFILE/dump_molfile.cpp |   2 +-
 src/USER-OMP/Install.sh           |  13 +-
 src/XTC/dump_xtc.cpp              |   2 +-
 src/domain.cpp                    |   8 +-
 src/dump_dcd.cpp                  |   2 +-
 src/fix_ave_chunk.cpp             |   1 -
 src/fix_temp_csld.cpp             | 307 ++++++++++++++++++++++++++++++
 src/fix_temp_csld.h               | 101 ++++++++++
 src/fix_temp_csvr.cpp             | 166 ++++++++++------
 src/fix_temp_csvr.h               |  10 +-
 src/force.cpp                     |  18 +-
 src/variable.cpp                  |  24 +--
 14 files changed, 566 insertions(+), 96 deletions(-)
 create mode 100644 src/fix_temp_csld.cpp
 create mode 100644 src/fix_temp_csld.h

diff --git a/src/CORESHELL/compute_temp_cs.cpp b/src/CORESHELL/compute_temp_cs.cpp
index 6d0aa2514a..7512d48afd 100644
--- a/src/CORESHELL/compute_temp_cs.cpp
+++ b/src/CORESHELL/compute_temp_cs.cpp
@@ -54,9 +54,6 @@ ComputeTempCS::ComputeTempCS(LAMMPS *lmp, int narg, char **arg) :
   tempbias = 1;
   extarray = 0;
 
-  int *mask = atom->mask;
-  int nlocal = atom->nlocal;
-
   // find and define groupbits for core and shell groups
 
   cgroup = group->find(arg[3]);
@@ -226,7 +223,6 @@ void ComputeTempCS::dof_compute()
 
 double ComputeTempCS::compute_scalar()
 {
-  int i;
   double vthermal[3];
 
   invoked_scalar = update->ntimestep;
@@ -280,7 +276,6 @@ void ComputeTempCS::compute_vector()
 
   double **v = atom->v;
   int *mask = atom->mask;
-  tagint *molecule = atom->molecule;
   int *type = atom->type;
   double *mass = atom->mass;
   double *rmass = atom->rmass;
@@ -340,7 +335,7 @@ void ComputeTempCS::vcm_pairs()
   double *partner = fix->vstore;
   tagint partnerID;
 
-  for (int i = 0; i < nlocal; i++) {
+  for (i = 0; i < nlocal; i++) {
     if ((mask[i] & groupbit) && 
         (mask[i] & groupbit_c || mask[i] & groupbit_s)) {
       if (rmass) massone = rmass[i];
diff --git a/src/USER-FEP/compute_fep.h b/src/USER-FEP/compute_fep.h
index 7c60a68f71..51fcbd5ea6 100644
--- a/src/USER-FEP/compute_fep.h
+++ b/src/USER-FEP/compute_fep.h
@@ -42,7 +42,6 @@ class ComputeFEP : public Compute {
   int tailflag, volumeflag;
   int fepinitflag;
   int eflag, vflag;
-  int sys_qsum_update_flag;
   double temp_fep;
 
   int nmax;
diff --git a/src/USER-MOLFILE/dump_molfile.cpp b/src/USER-MOLFILE/dump_molfile.cpp
index b0e4d54f61..add7bf695b 100644
--- a/src/USER-MOLFILE/dump_molfile.cpp
+++ b/src/USER-MOLFILE/dump_molfile.cpp
@@ -81,7 +81,7 @@ DumpMolfile::DumpMolfile(LAMMPS *lmp, int narg, char **arg)
   // allocate global array for atom coords
 
   bigint n = group->count(igroup);
-  if (n > MAXSMALLINT/sizeof(float))
+  if (n > static_cast<bigint>(MAXSMALLINT/3/sizeof(float)))
     error->all(FLERR,"Too many atoms for dump molfile");
   if (n < 1)
     error->all(FLERR,"Not enough atoms for dump molfile");
diff --git a/src/USER-OMP/Install.sh b/src/USER-OMP/Install.sh
index 547fa074e6..85b44f1bee 100644
--- a/src/USER-OMP/Install.sh
+++ b/src/USER-OMP/Install.sh
@@ -51,11 +51,14 @@ if (test $mode = 1) then
     sed -i -e 's|^PKG_INC =[ \t]*|&-DLMP_USER_OMP |' ../Makefile.package
   fi
 
-  # need to delete a bunch of depenency files because they indirectly depend on user_cuda.h
+  # need to delete a bunch of dependency files because they
+  # indirectly depend on user_cuda.h
+
   for f in finish.d modify_cuda.d
   do \
     rm -f ../Obj_*/$f
   done
+
   # force rebuild of files with LMP_USER_OMP switch
 
   touch ../accelerator_omp.h
@@ -66,6 +69,14 @@ elif (test $mode = 0) then
     sed -i -e 's/[^ \t]*OMP[^ \t]* //' ../Makefile.package
   fi
 
+  # need to delete a bunch of dependency files because they
+  # indirectly depend on user_cuda.h
+
+  for f in finish.d modify_cuda.d
+  do \
+    rm -f ../Obj_*/$f
+  done
+
   # force rebuild of files with LMP_USER_OMP switch
 
   touch ../accelerator_omp.h
diff --git a/src/XTC/dump_xtc.cpp b/src/XTC/dump_xtc.cpp
index 5f7bee27db..7b8afbd3a9 100644
--- a/src/XTC/dump_xtc.cpp
+++ b/src/XTC/dump_xtc.cpp
@@ -70,7 +70,7 @@ DumpXTC::DumpXTC(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
   // allocate global array for atom coords
 
   bigint n = group->count(igroup);
-  if (n > MAXSMALLINT/3/sizeof(float))
+  if (n > static_cast<bigint>(MAXSMALLINT/3/sizeof(float)))
     error->all(FLERR,"Too many atoms for dump xtc");
   natoms = static_cast<int> (n);
 
diff --git a/src/domain.cpp b/src/domain.cpp
index 005678c952..da93f50720 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -451,9 +451,13 @@ void Domain::reset_box()
   set_global_box();
   set_local_box();
 
-  // if shrink-wrapped & kspace is defined (i.e. using MSM) call setup()
+  // if shrink-wrapped & kspace is defined (i.e. using MSM), call setup()
+  // also call init() (to test for compatibility) ?
   
-  if (nonperiodic == 2 && force->kspace) force->kspace->setup();
+  if (nonperiodic == 2 && force->kspace) {
+    //force->kspace->init();
+    force->kspace->setup();
+  }
 
   // if shrink-wrapped & triclinic, re-convert to lamda coords for new box
   // re-invoke pbc() b/c x2lamda result can be outside [0,1] due to roundoff
diff --git a/src/dump_dcd.cpp b/src/dump_dcd.cpp
index a4a6e4f704..c679df62b9 100644
--- a/src/dump_dcd.cpp
+++ b/src/dump_dcd.cpp
@@ -68,7 +68,7 @@ DumpDCD::DumpDCD(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
   // allocate global array for atom coords
 
   bigint n = group->count(igroup);
-  if (n > MAXSMALLINT/sizeof(float)) 
+  if (n > static_cast<bigint>(MAXSMALLINT/3/sizeof(float)))
     error->all(FLERR,"Too many atoms for dump dcd");
   natoms = static_cast<int> (n);
 
diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp
index 2eb3f9dce1..7a7935c5bb 100644
--- a/src/fix_ave_chunk.cpp
+++ b/src/fix_ave_chunk.cpp
@@ -574,7 +574,6 @@ void FixAveChunk::end_of_step()
   // sum within each chunk, only include atoms in fix group
   // compute/fix/variable may invoke computes so wrap with clear/add
 
-  double **x = atom->x;
   int *mask = atom->mask;
   int nlocal = atom->nlocal;
 
diff --git a/src/fix_temp_csld.cpp b/src/fix_temp_csld.cpp
new file mode 100644
index 0000000000..e394f06e58
--- /dev/null
+++ b/src/fix_temp_csld.cpp
@@ -0,0 +1,307 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+#include "string.h"
+#include "stdlib.h"
+#include "math.h"
+#include "fix_temp_csld.h"
+#include "atom.h"
+#include "force.h"
+#include "memory.h"
+#include "comm.h"
+#include "input.h"
+#include "variable.h"
+#include "group.h"
+#include "update.h"
+#include "modify.h"
+#include "compute.h"
+#include "random_mars.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+enum{NOBIAS,BIAS};
+enum{CONSTANT,EQUAL};
+
+/* ---------------------------------------------------------------------- */
+
+FixTempCSLD::FixTempCSLD(LAMMPS *lmp, int narg, char **arg) :
+  Fix(lmp, narg, arg)
+{
+  if (narg != 7) error->all(FLERR,"Illegal fix temp/csld command");
+
+  // CSLD thermostat should be applied every step
+
+  nevery = 1;
+  scalar_flag = 1;
+  global_freq = nevery;
+  dynamic_group_allow = 1;
+  extscalar = 1;
+
+  tstr = NULL;
+  if (strstr(arg[3],"v_") == arg[3]) {
+    int n = strlen(&arg[3][2]) + 1;
+    tstr = new char[n];
+    strcpy(tstr,&arg[3][2]);
+    tstyle = EQUAL;
+  } else {
+    t_start = force->numeric(FLERR,arg[3]);
+    t_target = t_start;
+    tstyle = CONSTANT;
+  }
+
+  t_stop = force->numeric(FLERR,arg[4]);
+  t_period = force->numeric(FLERR,arg[5]);
+  int seed = force->inumeric(FLERR,arg[6]);
+
+  // error checks
+
+  if (t_period <= 0.0) error->all(FLERR,"Illegal fix temp/csld command");
+  if (seed <= 0) error->all(FLERR,"Illegal fix temp/csld  command");
+
+  random = new RanMars(lmp,seed + comm->me);
+
+  // create a new compute temp style
+  // id = fix-ID + temp, compute group = fix group
+
+  int n = strlen(id) + 6;
+  id_temp = new char[n];
+  strcpy(id_temp,id);
+  strcat(id_temp,"_temp");
+
+  char **newarg = new char*[3];
+  newarg[0] = id_temp;
+  newarg[1] = group->names[igroup];
+  newarg[2] = (char *) "temp";
+  modify->add_compute(3,newarg);
+  delete [] newarg;
+  tflag = 1;
+
+  vhold = NULL;
+  nmax = -1;
+  energy = 0.0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixTempCSLD::~FixTempCSLD()
+{
+  delete [] tstr;
+
+  // delete temperature if fix created it
+
+  if (tflag) modify->delete_compute(id_temp);
+  delete [] id_temp;
+
+  delete random;
+  memory->destroy(vhold);
+  vhold = NULL;
+  nmax = -1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixTempCSLD::setmask()
+{
+  int mask = 0;
+  mask |= END_OF_STEP;
+  mask |= THERMO_ENERGY;
+  return mask;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixTempCSLD::init()
+{
+
+  // we cannot handle constraints via rattle or shake correctly.
+
+  int has_shake = 0;
+  for (int i = 0; i < modify->nfix; i++)
+    if ((strcmp(modify->fix[i]->style,"shake") == 0)
+        || (strcmp(modify->fix[i]->style,"rattle") == 0)) ++has_shake;
+
+  if (has_shake > 0)
+    error->all(FLERR,"Fix temp/csld is not compatible with fix rattle or fix shake");
+  
+  // check variable
+
+  if (tstr) {
+    tvar = input->variable->find(tstr);
+    if (tvar < 0)
+      error->all(FLERR,"Variable name for fix temp/csld does not exist");
+    if (input->variable->equalstyle(tvar)) tstyle = EQUAL;
+    else error->all(FLERR,"Variable for fix temp/csld is invalid style");
+  }
+
+  int icompute = modify->find_compute(id_temp);
+  if (icompute < 0)
+    error->all(FLERR,"Temperature ID for fix temp/csld does not exist");
+  temperature = modify->compute[icompute];
+
+  if (temperature->tempbias) which = BIAS;
+  else which = NOBIAS;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixTempCSLD::end_of_step()
+{
+
+  // set current t_target
+  // if variable temp, evaluate variable, wrap with clear/add
+
+  double delta = update->ntimestep - update->beginstep;
+
+  if (delta != 0.0) delta /= update->endstep - update->beginstep;
+  if (tstyle == CONSTANT)
+    t_target = t_start + delta * (t_stop-t_start);
+  else {
+    modify->clearstep_compute();
+    t_target = input->variable->compute_equal(tvar);
+    if (t_target < 0.0)
+      error->one(FLERR,
+                 "Fix temp/csld variable returned negative temperature");
+    modify->addstep_compute(update->ntimestep + nevery);
+  }
+
+  double t_current = temperature->compute_scalar();
+  double ekin_old = t_current * 0.5 * temperature->dof * force->boltz;
+
+  double * const * const v = atom->v;
+  const int * const mask = atom->mask;
+  const int * const type = atom->type;
+  const int nlocal = atom->nlocal;
+
+  // adjust holding space, if needed and copy existing velocities
+
+  if (nmax < atom->nlocal) {
+    nmax = atom->nlocal + 1;
+    memory->destroy(vhold);
+    memory->create(vhold,nmax,3,"csld:vhold");
+  }
+
+  // The CSLD thermostat is a linear combination of old and new velocities,
+  // where the new ones are randomly chosen from a gaussian distribution.
+  // see Bussi and Parrinello, Phys. Rev. E (2007).
+
+  for (int i = 0; i < nlocal; i++) {
+    if (mask[i] & groupbit) {
+      double m;
+      if (atom->rmass_flag) m = atom->rmass[i];
+      else m = atom->mass[type[i]];
+
+      const double factor = 1.0/sqrt(m);
+      const double vx = random->gaussian() * factor;
+      vhold[i][0] = v[i][0];
+      v[i][0] = vx;
+      const double vy = random->gaussian() * factor;
+      vhold[i][1] = v[i][1];
+      v[i][1] = vy;
+      const double vz = random->gaussian() * factor;
+      vhold[i][2] = v[i][2];
+      v[i][2] = vz;
+    }
+  }
+  
+  // mixing factors
+  const double c1 = exp(-update->dt/t_period);
+  const double c2 = sqrt((1.0-c1*c1)*t_target/temperature->compute_scalar());
+
+  if (which == NOBIAS) {
+    for (int i = 0; i < nlocal; i++) {
+      if (mask[i] & groupbit) {
+        v[i][0] = vhold[i][0]*c1 + v[i][0]*c2;
+        v[i][1] = vhold[i][1]*c1 + v[i][1]*c2;
+        v[i][2] = vhold[i][2]*c1 + v[i][2]*c2;
+      }
+    }
+  } else {
+    for (int i = 0; i < nlocal; i++) {
+      if (mask[i] & groupbit) {
+        temperature->remove_bias(i,vhold[i]);
+        v[i][0] = vhold[i][0]*c1 + v[i][0]*c2;
+        v[i][1] = vhold[i][1]*c1 + v[i][1]*c2;
+        v[i][2] = vhold[i][2]*c1 + v[i][2]*c2;
+        temperature->restore_bias(i,v[i]);
+      }
+    }
+  }
+
+  // tally the kinetic energy transferred between heat bath and system
+
+  t_current = temperature->compute_scalar();
+  energy +=  ekin_old - t_current * 0.5 * temperature->dof * force->boltz;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixTempCSLD::modify_param(int narg, char **arg)
+{
+  if (strcmp(arg[0],"temp") == 0) {
+    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
+    if (tflag) {
+      modify->delete_compute(id_temp);
+      tflag = 0;
+    }
+    delete [] id_temp;
+    int n = strlen(arg[1]) + 1;
+    id_temp = new char[n];
+    strcpy(id_temp,arg[1]);
+
+    int icompute = modify->find_compute(id_temp);
+    if (icompute < 0)
+      error->all(FLERR,"Could not find fix_modify temperature ID");
+    temperature = modify->compute[icompute];
+
+    if (temperature->tempflag == 0)
+      error->all(FLERR,
+                 "Fix_modify temperature ID does not compute temperature");
+    if (temperature->igroup != igroup && comm->me == 0)
+      error->warning(FLERR,"Group for fix_modify temp != fix group");
+    return 2;
+  }
+  return 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixTempCSLD::reset_target(double t_new)
+{
+  t_target = t_start = t_stop = t_new;
+}
+
+/* ---------------------------------------------------------------------- */
+
+double FixTempCSLD::compute_scalar()
+{
+  return energy;
+}
+
+/* ----------------------------------------------------------------------
+   extract thermostat properties
+------------------------------------------------------------------------- */
+
+void *FixTempCSLD::extract(const char *str, int &dim)
+{
+  dim=0;
+  if (strcmp(str,"t_target") == 0) {
+    return &t_target;
+  }
+  return NULL;
+}
diff --git a/src/fix_temp_csld.h b/src/fix_temp_csld.h
new file mode 100644
index 0000000000..3c4ddeefb4
--- /dev/null
+++ b/src/fix_temp_csld.h
@@ -0,0 +1,101 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(temp/csld,FixTempCSLD)
+
+#else
+
+#ifndef LMP_FIX_TEMP_CSLD_H
+#define LMP_FIX_TEMP_CSLD_H
+
+#include "fix.h"
+
+namespace LAMMPS_NS {
+
+class FixTempCSLD : public Fix {
+ public:
+  FixTempCSLD(class LAMMPS *, int, char **);
+  ~FixTempCSLD();
+  int setmask();
+  void init();
+  void end_of_step();
+  int modify_param(int, char **);
+  void reset_target(double);
+  virtual double compute_scalar();
+  virtual void *extract(const char *, int &);
+
+ private:
+  double t_start,t_stop,t_period,t_target;
+  double **vhold;
+  double energy;
+  int nmax,which;
+  int tstyle,tvar;
+  char *tstr;
+
+  char *id_temp;
+  class Compute *temperature;
+  int tflag;
+
+  class RanMars *random;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Fix temp/csld is not compatible with fix rattle or fix shake
+
+These two commands cannot currently be used together with fix temp/csld.
+
+E: Variable name for fix temp/csld does not exist
+
+Self-explanatory.
+
+E: Variable for fix temp/csld is invalid style
+
+Only equal-style variables can be used.
+
+E: Temperature ID for fix temp/csld does not exist
+
+Self-explanatory.
+
+E: Fix temp/csld variable returned negative temperature
+
+Self-explanatory.
+
+E: Could not find fix_modify temperature ID
+
+The compute ID for computing temperature does not exist.
+
+E: Fix_modify temperature ID does not compute temperature
+
+The compute ID assigned to the fix must compute temperature.
+
+W: Group for fix_modify temp != fix group
+
+The fix_modify command is specifying a temperature computation that
+computes a temperature on a different group of atoms than the fix
+itself operates on.  This is probably not what you want to do.
+
+*/
diff --git a/src/fix_temp_csvr.cpp b/src/fix_temp_csvr.cpp
index a8c0d9b508..09ffb951dd 100644
--- a/src/fix_temp_csvr.cpp
+++ b/src/fix_temp_csvr.cpp
@@ -12,7 +12,8 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Axel Kohlmeyer (ICTP, Italy)
+   Contributing author: Axel Kohlmeyer (Temple U)
+   Based on code by Paulo Raiteri (Curtin U) and Giovanni Bussi (SISSA)
 ------------------------------------------------------------------------- */
 
 #include "string.h"
@@ -38,6 +39,78 @@ using namespace FixConst;
 enum{NOBIAS,BIAS};
 enum{CONSTANT,EQUAL};
 
+double FixTempCSVR::gamdev(const int ia)
+{
+  int j;
+  double am,e,s,v1,v2,x,y;
+
+  if (ia < 1) return 0.0;
+  if (ia < 6) {
+    x=1.0;
+    for (j=1; j<=ia; j++)
+      x *= random->uniform();
+    x = -log(x);
+  } else {
+  restart:
+    do {
+      do {
+        do {
+          v1 = random->uniform();
+          v2 = 2.0*random->uniform() - 1.0;
+        } while (v1*v1 + v2*v2 > 1.0);
+
+        y=v2/v1;
+        am=ia-1;
+        s=sqrt(2.0*am+1.0);
+        x=s*y+am;
+      } while (x <= 0.0);
+
+      if (am*log(x/am)-s*y < -700 || v1<0.00001) {
+        goto restart;
+      }
+
+      e=(1.0+y*y)*exp(am*log(x/am)-s*y);
+    } while (random->uniform() > e);
+  }
+  return x;
+}
+
+/* -------------------------------------------------------------------
+  returns the sum of n independent gaussian noises squared
+  (i.e. equivalent to summing the square of the return values of nn
+   calls to gasdev)
+---------------------------------------------------------------------- */
+double FixTempCSVR::sumnoises(int nn) {
+  if (nn == 0) {
+    return 0.0;
+  } else if (nn == 1) {
+    const double rr = random->gaussian();
+    return rr*rr;
+  } else if (nn % 2 == 0) {
+    return 2.0 * gamdev(nn / 2);
+  } else {
+    const double rr = random->gaussian();
+    return  2.0 * gamdev((nn-1) / 2) + rr*rr;
+  }
+  return 0.0;
+}
+
+/* -------------------------------------------------------------------
+  returns the scaling factor for velocities to thermalize
+  the system so it samples the canonical ensemble
+---------------------------------------------------------------------- */
+
+double FixTempCSVR::resamplekin(double ekin_old, double ekin_new){
+  const double tdof = temperature->dof;
+  const double c1 = exp(-update->dt/t_period);
+  const double c2 = (1.0-c1)*ekin_new/ekin_old/tdof;
+  const double r1 = random->gaussian();
+  const double r2 = sumnoises(tdof - 1);
+
+  const double scale = c1 + c2*(r1*r1+r2) + 2.0*r1*sqrt(c1*c2);
+  return sqrt(scale);
+}
+
 /* ---------------------------------------------------------------------- */
 
 FixTempCSVR::FixTempCSVR(LAMMPS *lmp, int narg, char **arg) :
@@ -48,8 +121,10 @@ FixTempCSVR::FixTempCSVR(LAMMPS *lmp, int narg, char **arg) :
   // CSVR thermostat should be applied every step
 
   nevery = 1;
+  scalar_flag = 1;
   global_freq = nevery;
   dynamic_group_allow = 1;
+  extscalar = 1;
 
   tstr = NULL;
   if (strstr(arg[3],"v_") == arg[3]) {
@@ -72,6 +147,8 @@ FixTempCSVR::FixTempCSVR(LAMMPS *lmp, int narg, char **arg) :
   if (t_period <= 0.0) error->all(FLERR,"Illegal fix temp/csvr command");
   if (seed <= 0) error->all(FLERR,"Illegal fix temp/csvr command");
 
+  random = new RanMars(lmp,seed + comm->me);
+
   // create a new compute temp style
   // id = fix-ID + temp, compute group = fix group
 
@@ -88,9 +165,6 @@ FixTempCSVR::FixTempCSVR(LAMMPS *lmp, int narg, char **arg) :
   delete [] newarg;
   tflag = 1;
 
-  random = new RanMars(lmp,seed + comm->me);
-
-  vhold = NULL;
   nmax = -1;
   energy = 0.0;
 }
@@ -107,8 +181,6 @@ FixTempCSVR::~FixTempCSVR()
   delete [] id_temp;
 
   delete random;
-  memory->destroy(vhold);
-  vhold = NULL;
   nmax = -1;
 }
 
@@ -118,6 +190,7 @@ int FixTempCSVR::setmask()
 {
   int mask = 0;
   mask |= END_OF_STEP;
+  mask |= THERMO_ENERGY;
   return mask;
 }
 
@@ -125,15 +198,7 @@ int FixTempCSVR::setmask()
 
 void FixTempCSVR::init()
 {
-  // we cannot handle shake correctly at the moment
-
-  int has_shake = 0;
-  for (int i = 0; i < modify->nfix; i++)
-    if (strcmp(modify->fix[i]->style,"shake") == 0) ++has_shake;
 
-  if (has_shake > 0)
-    error->all(FLERR,"Fix temp/csvr is not compatible with fix shake");
-  
   // check variable
 
   if (tstr) {
@@ -175,65 +240,45 @@ void FixTempCSVR::end_of_step()
     modify->addstep_compute(update->ntimestep + nevery);
   }
 
-  double * const * const v = atom->v;
-  const int * const mask = atom->mask;
-  const int * const type = atom->type;
-  const int nlocal = atom->nlocal;
-
-  // adjust holding space, if needed and copy existing velocities
+  const double t_current = temperature->compute_scalar();
+  const double efactor = 0.5 * temperature->dof * force->boltz;
+  const double ekin_old = t_current * efactor;
+  const double ekin_new = t_target * efactor;
 
-  if (nmax < atom->nlocal) {
-    nmax = atom->nlocal + 1;
-    memory->destroy(vhold);
-    memory->create(vhold,nmax,3,"csvr:vhold");
+  // compute velocity scaling factor on root node and broadcast
+  double lamda;
+  if (comm->me == 0) {
+    lamda = resamplekin(ekin_old, ekin_new);
   }
+  MPI_Bcast(&lamda,1,MPI_DOUBLE,0,world);
 
-  // The CSVR thermostat is a linear combination of old and new velocities,
-  // where the new ones are randomly chosen from a gaussian distribution.
-  // see Bussi and Parrinello, Phys. Rev. E (2007).
-
-  for (int i = 0; i < nlocal; i++) {
-    if (mask[i] & groupbit) {
-      double m;
-      if (atom->rmass_flag) m = atom->rmass[i];
-      else m = atom->mass[type[i]];
-
-      const double factor = 1.0/sqrt(m);
-      const double vx = random->gaussian() * factor;
-      vhold[i][0] = v[i][0];
-      v[i][0] = vx;
-      const double vy = random->gaussian() * factor;
-      vhold[i][1] = v[i][1];
-      v[i][1] = vy;
-      const double vz = random->gaussian() * factor;
-      vhold[i][2] = v[i][2];
-      v[i][2] = vz;
-    }
-  }
-  
-  // mixing factors
-  const double c1 = exp(-update->dt/t_period);
-  const double c2 = sqrt((1.0-c1*c1)*t_target/temperature->compute_scalar());
+  double * const * const v = atom->v;
+  const int * const mask = atom->mask;
+  const int nlocal = atom->nlocal;
 
   if (which == NOBIAS) {
     for (int i = 0; i < nlocal; i++) {
       if (mask[i] & groupbit) {
-        v[i][0] = vhold[i][0]*c1 + v[i][0]*c2;
-        v[i][1] = vhold[i][1]*c1 + v[i][1]*c2;
-        v[i][2] = vhold[i][2]*c1 + v[i][2]*c2;
+        v[i][0] *= lamda;
+        v[i][1] *= lamda;
+        v[i][2] *= lamda;
       }
     }
   } else {
     for (int i = 0; i < nlocal; i++) {
       if (mask[i] & groupbit) {
-        temperature->remove_bias(i,vhold[i]);
-        v[i][0] = vhold[i][0]*c1 + v[i][0]*c2;
-        v[i][1] = vhold[i][1]*c1 + v[i][1]*c2;
-        v[i][2] = vhold[i][2]*c1 + v[i][2]*c2;
+        temperature->remove_bias(i,v[i]);
+        v[i][0] *= lamda;
+        v[i][1] *= lamda;
+        v[i][2] *= lamda;
         temperature->restore_bias(i,v[i]);
       }
     }
   }
+
+  // tally the kinetic energy transferred between heat bath and system
+
+  energy += ekin_old * (1.0 - lamda*lamda);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -273,6 +318,13 @@ void FixTempCSVR::reset_target(double t_new)
   t_target = t_start = t_stop = t_new;
 }
 
+/* ---------------------------------------------------------------------- */
+
+double FixTempCSVR::compute_scalar()
+{
+  return energy;
+}
+
 /* ----------------------------------------------------------------------
    extract thermostat properties
 ------------------------------------------------------------------------- */
diff --git a/src/fix_temp_csvr.h b/src/fix_temp_csvr.h
index 8fcdddb404..48e7cbce8e 100644
--- a/src/fix_temp_csvr.h
+++ b/src/fix_temp_csvr.h
@@ -33,11 +33,11 @@ class FixTempCSVR : public Fix {
   void end_of_step();
   int modify_param(int, char **);
   void reset_target(double);
+  virtual double compute_scalar();
   virtual void *extract(const char *, int &);
 
  private:
   double t_start,t_stop,t_period,t_target;
-  double **vhold;
   double energy;
   int nmax,which;
   int tstyle,tvar;
@@ -48,6 +48,11 @@ class FixTempCSVR : public Fix {
   int tflag;
 
   class RanMars *random;
+
+ private:
+  double resamplekin(double, double);
+  double sumnoises(int);
+  double gamdev(int);
 };
 
 }
@@ -63,9 +68,6 @@ Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
 
-E: Fix temp/csvr is not compatible with fix shake
-
-These two commands cannot currently be used toghether.
 
 E: Variable name for fix temp/csvr does not exist
 
diff --git a/src/force.cpp b/src/force.cpp
index 71eb0add9d..ac6f455321 100644
--- a/src/force.cpp
+++ b/src/force.cpp
@@ -677,21 +677,21 @@ void Force::set_special(int narg, char **arg)
       iarg += 1;
     } else if (strcmp(arg[iarg],"lj/coul") == 0) {
       if (iarg+4 > narg) error->all(FLERR,"Illegal special_bonds command");
-      special_lj[1] = special_coul[1] = atof(arg[iarg+1]);
-      special_lj[2] = special_coul[2] = atof(arg[iarg+2]);
-      special_lj[3] = special_coul[3] = atof(arg[iarg+3]);
+      special_lj[1] = special_coul[1] = numeric(FLERR,arg[iarg+1]);
+      special_lj[2] = special_coul[2] = numeric(FLERR,arg[iarg+2]);
+      special_lj[3] = special_coul[3] = numeric(FLERR,arg[iarg+3]);
       iarg += 4;
     } else if (strcmp(arg[iarg],"lj") == 0) {
       if (iarg+4 > narg) error->all(FLERR,"Illegal special_bonds command");
-      special_lj[1] = atof(arg[iarg+1]);
-      special_lj[2] = atof(arg[iarg+2]);
-      special_lj[3] = atof(arg[iarg+3]);
+      special_lj[1] = numeric(FLERR,arg[iarg+1]);
+      special_lj[2] = numeric(FLERR,arg[iarg+2]);
+      special_lj[3] = numeric(FLERR,arg[iarg+3]);
       iarg += 4;
     } else if (strcmp(arg[iarg],"coul") == 0) {
       if (iarg+4 > narg) error->all(FLERR,"Illegal special_bonds command");
-      special_coul[1] = atof(arg[iarg+1]);
-      special_coul[2] = atof(arg[iarg+2]);
-      special_coul[3] = atof(arg[iarg+3]);
+      special_coul[1] = numeric(FLERR,arg[iarg+1]);
+      special_coul[2] = numeric(FLERR,arg[iarg+2]);
+      special_coul[3] = numeric(FLERR,arg[iarg+3]);
       iarg += 4;
     } else if (strcmp(arg[iarg],"angle") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal special_bonds command");
diff --git a/src/variable.cpp b/src/variable.cpp
index f9828a4a12..df14be27a8 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -2308,8 +2308,8 @@ double Variable::collapse_tree(Tree *tree)
     else if (update->ntimestep < ivalue2) {
       int offset = update->ntimestep - ivalue1;
       tree->value = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3;
-      if (tree->value > ivalue2) tree->value = 9.0e18;
-    } else tree->value = 9.0e18;
+      if (tree->value > ivalue2) tree->value = MAXBIGINT;
+    } else tree->value = MAXBIGINT;
     return tree->value;
   }
 
@@ -2345,10 +2345,10 @@ double Variable::collapse_tree(Tree *tree)
         if (istep > ivalue5) {
           int offset = ivalue5 - ivalue1;
           istep = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3;
-          if (istep > ivalue2) istep = 9.0e18;
+          if (istep > ivalue2) istep = MAXBIGINT;
         }
       }
-    } else istep = 9.0e18;
+    } else istep = MAXBIGINT;
     tree->value = istep;
     return tree->value;
   }
@@ -2633,8 +2633,8 @@ double Variable::eval_tree(Tree *tree, int i)
     else if (update->ntimestep < ivalue2) {
       int offset = update->ntimestep - ivalue1;
       arg = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3;
-      if (arg > ivalue2) arg = 9.0e18;
-    } else arg = 9.0e18;
+      if (arg > ivalue2) arg = MAXBIGINT;
+    } else arg = MAXBIGINT;
     return arg;
   }
 
@@ -2665,10 +2665,10 @@ double Variable::eval_tree(Tree *tree, int i)
         if (istep > ivalue5) {
           int offset = ivalue5 - ivalue1;
           istep = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3;
-          if (istep > ivalue2) istep = 9.0e18;
+          if (istep > ivalue2) istep = MAXBIGINT;
         }
       }
-    } else istep = 9.0e18;
+    } else istep = MAXBIGINT;
     arg = istep;
     return arg;
   }
@@ -3141,8 +3141,8 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
       else if (update->ntimestep < ivalue2) {
         int offset = update->ntimestep - ivalue1;
         value = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3;
-        if (value > ivalue2) value = 9.0e18;
-      } else value = 9.0e18;
+        if (value > ivalue2) value = MAXBIGINT;
+      } else value = MAXBIGINT;
       argstack[nargstack++] = value;
     }
 
@@ -3176,10 +3176,10 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
           if (istep > ivalue5) {
             int offset = ivalue5 - ivalue1;
             istep = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3;
-            if (istep > ivalue2) istep = 9.0e18;
+            if (istep > ivalue2) istep = MAXBIGINT;
           }
         }
-      } else istep = 9.0e18;
+      } else istep = MAXBIGINT;
       double value = istep;
       argstack[nargstack++] = value;
     }
-- 
GitLab


From 8d1033f0d98245a7d00ca0b8704ac58f4cd06f85 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 27 Mar 2015 20:39:41 +0000
Subject: [PATCH 414/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13321
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/fix_temp_csvr.html | 73 +++++++++++++++++++++++++++++-------------
 doc/fix_temp_csvr.txt  | 70 +++++++++++++++++++++++++++-------------
 2 files changed, 98 insertions(+), 45 deletions(-)

diff --git a/doc/fix_temp_csvr.html b/doc/fix_temp_csvr.html
index 7d8e4bc17b..609e7691d9 100644
--- a/doc/fix_temp_csvr.html
+++ b/doc/fix_temp_csvr.html
@@ -11,13 +11,17 @@
 
 <H3>fix temp/csvr command 
 </H3>
+<H3>fix temp/csld command 
+</H3>
 <P><B>Syntax:</B>
 </P>
 <PRE>fix ID group-ID temp/csvr Tstart Tstop Tdamp seed 
 </PRE>
+<PRE>fix ID group-ID temp/csld Tstart Tstop Tdamp seed 
+</PRE>
 <UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
 
-<LI>temp/csvr = style name of this fix command 
+<LI>temp/csvr or temp/csld = style name of this fix command 
 
 <LI>Tstart,Tstop = desired temperature at start/end of run 
 
@@ -31,17 +35,26 @@
 </P>
 <PRE>fix 1 all temp/csvr 300.0 300.0 100.0 54324 
 </PRE>
+<PRE>fix 1 all temp/csld 100.0 300.0 10.0 123321 
+</PRE>
 <P><B>Description:</B>
 </P>
-<P>Adjust the temperature with a CSVR thermostat <A HREF = "#Bussi">(Bussi)</A>, which
-updates the velocities to a linear combination of the current
-velocities with a gaussian distribution at the desired temperature in
-every timestep.
+<P>Adjust the temperature with a canonical sampling thermostat that uses
+global velocity rescaling with Hamiltonian dynamics (<I>temp/csvr</I>)
+<A HREF = "#Bussi1">(Bussi1)</A>, or Langevin dynamics (<I>temp/csld</I>) <A HREF = "#Bussi2">(Bussi2)</A>.
+In the case of <I>temp/csvr</I> the thermostat is similar to the empirical
+Berendsen thermostat in <A HREF = "fix_temp_berendsen.html">temp/berendsen</A>, but
+chooses the actual scaling factor from a suitably chosen (gaussian)
+distribution rather than having it determined from the time constant
+directly. In the second case the velocities are updated to a linear
+combination of the current velocities with a gaussian distribution 
+of velocities at the desired temperature. Both termostats are applied
+in every timestep.
 </P>
 <P>The thermostat is applied to only the translational degrees of freedom
 for the particles, which is an important consideration for finite-size
 particles which have rotational degrees of freedom are being
-thermostatted with this fix.  The translational degrees of freedom can
+thermostatted with these fixes.  The translational degrees of freedom can
 also have a bias velocity removed from them before thermostatting
 takes place; see the description below.
 </P>
@@ -64,11 +77,11 @@ keywords for the simulation box parameters and timestep and elapsed
 time.  Thus it is easy to specify a time-dependent temperature.
 </P>
 <P>IMPORTANT NOTE: Unlike the <A HREF = "fix_nh.html">fix nvt</A> command which
-performs Nose/Hoover thermostatting AND time integration, this fix
-does NOT perform time integration.  It only modifies velocities to
+performs Nose/Hoover thermostatting AND time integration, these fixes
+do NOT perform time integration. They only modify velocities to
 effect thermostatting.  Thus you must use a separate time integration
 fix, like <A HREF = "fix_nve.html">fix nve</A> to actually update the positions of
-atoms using the modified velocities.  Likewise, this fix should not
+atoms using the modified velocities.  Likewise, these fixes should not
 normally be used on atoms that also have their temperature controlled
 by another fix - e.g. by <A HREF = "fix_nh.html">fix nvt</A> or <A HREF = "fix_langevin.html">fix
 langevin</A> commands.
@@ -77,7 +90,7 @@ langevin</A> commands.
 a discussion of different ways to compute temperature and perform
 thermostatting.
 </P>
-<P>This fix computes a temperature each timestep.  To do this, the fix
+<P>These fixes compute a temperature each timestep.  To do this, the fix
 creates its own compute of style "temp", as if this command had been
 issued:
 </P>
@@ -97,7 +110,7 @@ custom</A> command using the appropriate compute-ID.
 It also means that changing attributes of <I>thermo_temp</I> will have no
 effect on this fix.
 </P>
-<P>Like other fixes that perform thermostatting, this fix can be used
+<P>Like other fixes that perform thermostatting, these fixes can be used
 with <A HREF = "compute.html">compute commands</A> that calculate a temperature
 after removing a "bias" from the atom velocities.  E.g. removing the
 center-of-mass velocity from a group of atoms or only calculating
@@ -116,24 +129,37 @@ thermal degrees of freedom, and the bias is added back in.
 
 <P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
 </P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+<P>No information about these fixes are written to <A HREF = "restart.html">binary restart
 files</A>.
 </P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> option is supported by this
-fix.  You can use it to assign a temperature <A HREF = "compute.html">compute</A>
-you have defined to this fix which will be used in its thermostatting
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> option is supported by these
+fixes.  You can use it to assign a temperature <A HREF = "compute.html">compute</A>
+you have defined to these fixes which will be used in its thermostatting
 procedure, as described above.  For consistency, the group used by
-this fix and by the compute should be the same.
+these fixes and by the compute should be the same.
 </P>
-<P>This fix can ramp its target temperature over multiple runs, using the
-<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command.  See the
+<P>These fixes can ramp its target temperature over multiple runs, using
+the <I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command.  See the
 <A HREF = "run.html">run</A> command for details of how to do this.
 </P>
-<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+<P>These fixes are not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P>These fixes compute a global scalar which can be accessed by various
+<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is the
+cummulative energy change due to the fix.  The scalar value
+calculated by this fix is "extensive".
 </P>
 <P><B>Restrictions:</B>
 </P>
-<P>This fix is not compatible with <A HREF = "fix_shake.html">fix shake</A>.
+<P>These fixes are not compatible with <A HREF = "fix_shake.html">fix shake</A>.
+</P>
+<P>The fix can be used with dynamic groups as defined by the
+<A HREF = "group.html">group</A> command.  Likewise it can be used with groups to
+which atoms are added or deleted over time, e.g. a deposition
+simulation.  However, the conservation properties of the thermostat
+and barostat are defined for systems with a static set of atoms.  You
+may observe odd behavior if the atoms in a group vary dramatically
+over time or the atom count becomes very small.
 </P>
 <P><B>Related commands:</B>
 </P>
@@ -146,8 +172,11 @@ temp/rescale</A>, <A HREF = "fix_langevin.html">fix langevin</A>,
 </P>
 <HR>
 
-<A NAME = "Bussi"></A>
+<A NAME = "Bussi1"></A>
+
+<A NAME = "Bussi2"></A><B>(Bussi1)</B> Bussi, Donadio and Parrinello, J. Chem. Phys. 126, 014101(2007)
+
 
-<P><B>(Bussi)</B> Bussi and Parrinello, Phys. Rev. E (2007)
+<P><B>(Bussi2)</B> Bussi and Parrinello, Phys. Rev. E 75, 056707 (2007)
 </P>
 </HTML>
diff --git a/doc/fix_temp_csvr.txt b/doc/fix_temp_csvr.txt
index daa2136638..024998e0e6 100644
--- a/doc/fix_temp_csvr.txt
+++ b/doc/fix_temp_csvr.txt
@@ -7,13 +7,15 @@
 :line
 
 fix temp/csvr command :h3
+fix temp/csld command :h3
 
 [Syntax:]
 
 fix ID group-ID temp/csvr Tstart Tstop Tdamp seed :pre
+fix ID group-ID temp/csld Tstart Tstop Tdamp seed :pre
 
 ID, group-ID are documented in "fix"_fix.html command :ulb,l
-temp/csvr = style name of this fix command :l
+temp/csvr or temp/csld = style name of this fix command :l
 Tstart,Tstop = desired temperature at start/end of run :l
   Tstart can be a variable (see below) :pre
 Tdamp = temperature damping parameter (time units) :l
@@ -22,18 +24,26 @@ seed = random number seed to use for white noise (positive integer) :l,ule
 [Examples:]
 
 fix 1 all temp/csvr 300.0 300.0 100.0 54324 :pre
+fix 1 all temp/csld 100.0 300.0 10.0 123321 :pre
 
 [Description:]
 
-Adjust the temperature with a CSVR thermostat "(Bussi)"_#Bussi, which
-updates the velocities to a linear combination of the current
-velocities with a gaussian distribution at the desired temperature in
-every timestep.
+Adjust the temperature with a canonical sampling thermostat that uses
+global velocity rescaling with Hamiltonian dynamics ({temp/csvr})
+"(Bussi1)"_#Bussi1, or Langevin dynamics ({temp/csld}) "(Bussi2)"_#Bussi2.
+In the case of {temp/csvr} the thermostat is similar to the empirical
+Berendsen thermostat in "temp/berendsen"_fix_temp_berendsen.html, but
+chooses the actual scaling factor from a suitably chosen (gaussian)
+distribution rather than having it determined from the time constant
+directly. In the second case the velocities are updated to a linear
+combination of the current velocities with a gaussian distribution 
+of velocities at the desired temperature. Both termostats are applied
+in every timestep.
 
 The thermostat is applied to only the translational degrees of freedom
 for the particles, which is an important consideration for finite-size
 particles which have rotational degrees of freedom are being
-thermostatted with this fix.  The translational degrees of freedom can
+thermostatted with these fixes.  The translational degrees of freedom can
 also have a bias velocity removed from them before thermostatting
 takes place; see the description below.
 
@@ -56,11 +66,11 @@ keywords for the simulation box parameters and timestep and elapsed
 time.  Thus it is easy to specify a time-dependent temperature.
 
 IMPORTANT NOTE: Unlike the "fix nvt"_fix_nh.html command which
-performs Nose/Hoover thermostatting AND time integration, this fix
-does NOT perform time integration.  It only modifies velocities to
+performs Nose/Hoover thermostatting AND time integration, these fixes
+do NOT perform time integration. They only modify velocities to
 effect thermostatting.  Thus you must use a separate time integration
 fix, like "fix nve"_fix_nve.html to actually update the positions of
-atoms using the modified velocities.  Likewise, this fix should not
+atoms using the modified velocities.  Likewise, these fixes should not
 normally be used on atoms that also have their temperature controlled
 by another fix - e.g. by "fix nvt"_fix_nh.html or "fix
 langevin"_fix_langevin.html commands.
@@ -69,7 +79,7 @@ See "this howto section"_Section_howto.html#howto_16 of the manual for
 a discussion of different ways to compute temperature and perform
 thermostatting.
 
-This fix computes a temperature each timestep.  To do this, the fix
+These fixes compute a temperature each timestep.  To do this, the fix
 creates its own compute of style "temp", as if this command had been
 issued:
 
@@ -89,7 +99,7 @@ custom"_thermo_style.html command using the appropriate compute-ID.
 It also means that changing attributes of {thermo_temp} will have no
 effect on this fix.
 
-Like other fixes that perform thermostatting, this fix can be used
+Like other fixes that perform thermostatting, these fixes can be used
 with "compute commands"_compute.html that calculate a temperature
 after removing a "bias" from the atom velocities.  E.g. removing the
 center-of-mass velocity from a group of atoms or only calculating
@@ -108,24 +118,37 @@ thermal degrees of freedom, and the bias is added back in.
 
 [Restart, fix_modify, output, run start/stop, minimize info:]
 
-No information about this fix is written to "binary restart
+No information about these fixes are written to "binary restart
 files"_restart.html.
 
-The "fix_modify"_fix_modify.html {temp} option is supported by this
-fix.  You can use it to assign a temperature "compute"_compute.html
-you have defined to this fix which will be used in its thermostatting
+The "fix_modify"_fix_modify.html {temp} option is supported by these
+fixes.  You can use it to assign a temperature "compute"_compute.html
+you have defined to these fixes which will be used in its thermostatting
 procedure, as described above.  For consistency, the group used by
-this fix and by the compute should be the same.
+these fixes and by the compute should be the same.
 
-This fix can ramp its target temperature over multiple runs, using the
-{start} and {stop} keywords of the "run"_run.html command.  See the
+These fixes can ramp its target temperature over multiple runs, using
+the {start} and {stop} keywords of the "run"_run.html command.  See the
 "run"_run.html command for details of how to do this.
 
-This fix is not invoked during "energy minimization"_minimize.html.
+These fixes are not invoked during "energy minimization"_minimize.html.
+
+These fixes compute a global scalar which can be accessed by various
+"output commands"_Section_howto.html#howto_15.  The scalar is the
+cummulative energy change due to the fix.  The scalar value
+calculated by this fix is "extensive".
 
 [Restrictions:]
 
-This fix is not compatible with "fix shake"_fix_shake.html.
+These fixes are not compatible with "fix shake"_fix_shake.html.
+
+The fix can be used with dynamic groups as defined by the
+"group"_group.html command.  Likewise it can be used with groups to
+which atoms are added or deleted over time, e.g. a deposition
+simulation.  However, the conservation properties of the thermostat
+and barostat are defined for systems with a static set of atoms.  You
+may observe odd behavior if the atoms in a group vary dramatically
+over time or the atom count becomes very small.
 
 [Related commands:]
 
@@ -138,6 +161,7 @@ temp/rescale"_fix_temp_rescale.html, "fix langevin"_fix_langevin.html,
 
 :line
 
-:link(Bussi)
-
-[(Bussi)] Bussi and Parrinello, Phys. Rev. E (2007)
+:link(Bussi1)
+[(Bussi1)] Bussi, Donadio and Parrinello, J. Chem. Phys. 126, 014101(2007)
+:link(Bussi2)
+[(Bussi2)] Bussi and Parrinello, Phys. Rev. E 75, 056707 (2007)
-- 
GitLab


From 48d0d2a7b6099b4154f022f53905b4d6ec74e369 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 27 Mar 2015 20:40:30 +0000
Subject: [PATCH 415/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13322
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/fix_temp_csvr.html | 30 +++++++++++++++---------------
 doc/fix_temp_csvr.txt  | 30 +++++++++++++++---------------
 2 files changed, 30 insertions(+), 30 deletions(-)

diff --git a/doc/fix_temp_csvr.html b/doc/fix_temp_csvr.html
index 609e7691d9..184aa14a19 100644
--- a/doc/fix_temp_csvr.html
+++ b/doc/fix_temp_csvr.html
@@ -41,21 +41,21 @@
 </P>
 <P>Adjust the temperature with a canonical sampling thermostat that uses
 global velocity rescaling with Hamiltonian dynamics (<I>temp/csvr</I>)
-<A HREF = "#Bussi1">(Bussi1)</A>, or Langevin dynamics (<I>temp/csld</I>) <A HREF = "#Bussi2">(Bussi2)</A>.
-In the case of <I>temp/csvr</I> the thermostat is similar to the empirical
-Berendsen thermostat in <A HREF = "fix_temp_berendsen.html">temp/berendsen</A>, but
-chooses the actual scaling factor from a suitably chosen (gaussian)
-distribution rather than having it determined from the time constant
-directly. In the second case the velocities are updated to a linear
-combination of the current velocities with a gaussian distribution 
-of velocities at the desired temperature. Both termostats are applied
-in every timestep.
+<A HREF = "#Bussi1">(Bussi1)</A>, or Langevin dynamics (<I>temp/csld</I>)
+<A HREF = "#Bussi2">(Bussi2)</A>.  In the case of <I>temp/csvr</I> the thermostat is
+similar to the empirical Berendsen thermostat in
+<A HREF = "fix_temp_berendsen.html">temp/berendsen</A>, but chooses the actual
+scaling factor from a suitably chosen (gaussian) distribution rather
+than having it determined from the time constant directly. In the
+second case the velocities are updated to a linear combination of the
+current velocities with a gaussian distribution of velocities at the
+desired temperature. Both termostats are applied in every timestep.
 </P>
 <P>The thermostat is applied to only the translational degrees of freedom
 for the particles, which is an important consideration for finite-size
 particles which have rotational degrees of freedom are being
-thermostatted with these fixes.  The translational degrees of freedom can
-also have a bias velocity removed from them before thermostatting
+thermostatted with these fixes.  The translational degrees of freedom
+can also have a bias velocity removed from them before thermostatting
 takes place; see the description below.
 </P>
 <P>The desired temperature at each timestep is a ramped value during the
@@ -78,10 +78,10 @@ time.  Thus it is easy to specify a time-dependent temperature.
 </P>
 <P>IMPORTANT NOTE: Unlike the <A HREF = "fix_nh.html">fix nvt</A> command which
 performs Nose/Hoover thermostatting AND time integration, these fixes
-do NOT perform time integration. They only modify velocities to
-effect thermostatting.  Thus you must use a separate time integration
-fix, like <A HREF = "fix_nve.html">fix nve</A> to actually update the positions of
-atoms using the modified velocities.  Likewise, these fixes should not
+do NOT perform time integration. They only modify velocities to effect
+thermostatting.  Thus you must use a separate time integration fix,
+like <A HREF = "fix_nve.html">fix nve</A> to actually update the positions of atoms
+using the modified velocities.  Likewise, these fixes should not
 normally be used on atoms that also have their temperature controlled
 by another fix - e.g. by <A HREF = "fix_nh.html">fix nvt</A> or <A HREF = "fix_langevin.html">fix
 langevin</A> commands.
diff --git a/doc/fix_temp_csvr.txt b/doc/fix_temp_csvr.txt
index 024998e0e6..1d78a8625f 100644
--- a/doc/fix_temp_csvr.txt
+++ b/doc/fix_temp_csvr.txt
@@ -30,21 +30,21 @@ fix 1 all temp/csld 100.0 300.0 10.0 123321 :pre
 
 Adjust the temperature with a canonical sampling thermostat that uses
 global velocity rescaling with Hamiltonian dynamics ({temp/csvr})
-"(Bussi1)"_#Bussi1, or Langevin dynamics ({temp/csld}) "(Bussi2)"_#Bussi2.
-In the case of {temp/csvr} the thermostat is similar to the empirical
-Berendsen thermostat in "temp/berendsen"_fix_temp_berendsen.html, but
-chooses the actual scaling factor from a suitably chosen (gaussian)
-distribution rather than having it determined from the time constant
-directly. In the second case the velocities are updated to a linear
-combination of the current velocities with a gaussian distribution 
-of velocities at the desired temperature. Both termostats are applied
-in every timestep.
+"(Bussi1)"_#Bussi1, or Langevin dynamics ({temp/csld})
+"(Bussi2)"_#Bussi2.  In the case of {temp/csvr} the thermostat is
+similar to the empirical Berendsen thermostat in
+"temp/berendsen"_fix_temp_berendsen.html, but chooses the actual
+scaling factor from a suitably chosen (gaussian) distribution rather
+than having it determined from the time constant directly. In the
+second case the velocities are updated to a linear combination of the
+current velocities with a gaussian distribution of velocities at the
+desired temperature. Both termostats are applied in every timestep.
 
 The thermostat is applied to only the translational degrees of freedom
 for the particles, which is an important consideration for finite-size
 particles which have rotational degrees of freedom are being
-thermostatted with these fixes.  The translational degrees of freedom can
-also have a bias velocity removed from them before thermostatting
+thermostatted with these fixes.  The translational degrees of freedom
+can also have a bias velocity removed from them before thermostatting
 takes place; see the description below.
 
 The desired temperature at each timestep is a ramped value during the
@@ -67,10 +67,10 @@ time.  Thus it is easy to specify a time-dependent temperature.
 
 IMPORTANT NOTE: Unlike the "fix nvt"_fix_nh.html command which
 performs Nose/Hoover thermostatting AND time integration, these fixes
-do NOT perform time integration. They only modify velocities to
-effect thermostatting.  Thus you must use a separate time integration
-fix, like "fix nve"_fix_nve.html to actually update the positions of
-atoms using the modified velocities.  Likewise, these fixes should not
+do NOT perform time integration. They only modify velocities to effect
+thermostatting.  Thus you must use a separate time integration fix,
+like "fix nve"_fix_nve.html to actually update the positions of atoms
+using the modified velocities.  Likewise, these fixes should not
 normally be used on atoms that also have their temperature controlled
 by another fix - e.g. by "fix nvt"_fix_nh.html or "fix
 langevin"_fix_langevin.html commands.
-- 
GitLab


From 5e65993d98b0fbd0693ebaee8fc8d50d80b8fba9 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 27 Mar 2015 20:41:05 +0000
Subject: [PATCH 416/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13323
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_commands.html | 6 +++---
 doc/Section_commands.txt  | 1 +
 2 files changed, 4 insertions(+), 3 deletions(-)

diff --git a/doc/Section_commands.html b/doc/Section_commands.html
index be6c905d1f..468b182cdc 100644
--- a/doc/Section_commands.html
+++ b/doc/Section_commands.html
@@ -422,9 +422,9 @@ g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
 <TR ALIGN="center"><TD ><A HREF = "fix_qeq_comb.html">qeq/comb (o)</A></TD><TD ><A HREF = "fix_qeq.html">qeq/dynamic</A></TD><TD ><A HREF = "fix_qeq.html">qeq/point</A></TD><TD ><A HREF = "fix_qeq.html">qeq/shielded</A></TD><TD ><A HREF = "fix_qeq.html">qeq/slater</A></TD><TD ><A HREF = "fix_reax_bonds.html">reax/bonds</A></TD><TD ><A HREF = "fix_recenter.html">recenter</A></TD><TD ><A HREF = "fix_restrain.html">restrain</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "fix_rigid.html">rigid (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nph (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/npt (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nve (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nvt (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small/nph</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small/npt</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "fix_rigid.html">rigid/small/nve</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small/nvt</A></TD><TD ><A HREF = "fix_setforce.html">setforce (c)</A></TD><TD ><A HREF = "fix_shake.html">shake (c)</A></TD><TD ><A HREF = "fix_spring.html">spring</A></TD><TD ><A HREF = "fix_spring_rg.html">spring/rg</A></TD><TD ><A HREF = "fix_spring_self.html">spring/self</A></TD><TD ><A HREF = "fix_srd.html">srd</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_store_force.html">store/force</A></TD><TD ><A HREF = "fix_store_state.html">store/state</A></TD><TD ><A HREF = "fix_temp_berendsen.html">temp/berendsen (c)</A></TD><TD ><A HREF = "fix_temp_csvr.html">temp/csvr</A></TD><TD ><A HREF = "fix_temp_rescale.html">temp/rescale (c)</A></TD><TD ><A HREF = "fix_tfmc.html">tfmc</A></TD><TD ><A HREF = "fix_thermal_conductivity.html">thermal/conductivity</A></TD><TD ><A HREF = "fix_tmd.html">tmd</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_ttm.html">ttm</A></TD><TD ><A HREF = "fix_tune_kspace.html">tune/kspace</A></TD><TD ><A HREF = "fix_vector.html">vector</A></TD><TD ><A HREF = "fix_viscosity.html">viscosity</A></TD><TD ><A HREF = "fix_viscous.html">viscous (c)</A></TD><TD ><A HREF = "fix_wall.html">wall/colloid</A></TD><TD ><A HREF = "fix_wall_gran.html">wall/gran</A></TD><TD ><A HREF = "fix_wall.html">wall/harmonic</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_wall.html">wall/lj1043</A></TD><TD ><A HREF = "fix_wall.html">wall/lj126</A></TD><TD ><A HREF = "fix_wall.html">wall/lj93</A></TD><TD ><A HREF = "fix_wall_piston.html">wall/piston</A></TD><TD ><A HREF = "fix_wall_reflect.html">wall/reflect</A></TD><TD ><A HREF = "fix_wall_region.html">wall/region</A></TD><TD ><A HREF = "fix_wall_srd.html">wall/srd</A> 
+<TR ALIGN="center"><TD ><A HREF = "fix_store_force.html">store/force</A></TD><TD ><A HREF = "fix_store_state.html">store/state</A></TD><TD ><A HREF = "fix_temp_berendsen.html">temp/berendsen (c)</A></TD><TD ><A HREF = "fix_temp_csvr.html">temp/csld</A></TD><TD ><A HREF = "fix_temp_csvr.html">temp/csvr</A></TD><TD ><A HREF = "fix_temp_rescale.html">temp/rescale (c)</A></TD><TD ><A HREF = "fix_tfmc.html">tfmc</A></TD><TD ><A HREF = "fix_thermal_conductivity.html">thermal/conductivity</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_tmd.html">tmd</A></TD><TD ><A HREF = "fix_ttm.html">ttm</A></TD><TD ><A HREF = "fix_tune_kspace.html">tune/kspace</A></TD><TD ><A HREF = "fix_vector.html">vector</A></TD><TD ><A HREF = "fix_viscosity.html">viscosity</A></TD><TD ><A HREF = "fix_viscous.html">viscous (c)</A></TD><TD ><A HREF = "fix_wall.html">wall/colloid</A></TD><TD ><A HREF = "fix_wall_gran.html">wall/gran</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_wall.html">wall/harmonic</A></TD><TD ><A HREF = "fix_wall.html">wall/lj1043</A></TD><TD ><A HREF = "fix_wall.html">wall/lj126</A></TD><TD ><A HREF = "fix_wall.html">wall/lj93</A></TD><TD ><A HREF = "fix_wall_piston.html">wall/piston</A></TD><TD ><A HREF = "fix_wall_reflect.html">wall/reflect</A></TD><TD ><A HREF = "fix_wall_region.html">wall/region</A></TD><TD ><A HREF = "fix_wall_srd.html">wall/srd</A> 
 </TD></TR></TABLE></DIV>
 
 <P>These are additional fix styles in USER packages, which can be used if
diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt
index e31670f17e..6d38447280 100644
--- a/doc/Section_commands.txt
+++ b/doc/Section_commands.txt
@@ -570,6 +570,7 @@ g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
 "store/force"_fix_store_force.html,
 "store/state"_fix_store_state.html,
 "temp/berendsen (c)"_fix_temp_berendsen.html,
+"temp/csld"_fix_temp_csvr.html,
 "temp/csvr"_fix_temp_csvr.html,
 "temp/rescale (c)"_fix_temp_rescale.html,
 "tfmc"_fix_tfmc.html,
-- 
GitLab


From d78fd732234d75321fc8c8a00490218c86d6c3db Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 27 Mar 2015 20:47:17 +0000
Subject: [PATCH 417/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13324
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/fix_temp_csvr.html | 8 ++++----
 doc/fix_temp_csvr.txt  | 8 ++++----
 2 files changed, 8 insertions(+), 8 deletions(-)

diff --git a/doc/fix_temp_csvr.html b/doc/fix_temp_csvr.html
index 184aa14a19..41c6e7400e 100644
--- a/doc/fix_temp_csvr.html
+++ b/doc/fix_temp_csvr.html
@@ -46,10 +46,10 @@ global velocity rescaling with Hamiltonian dynamics (<I>temp/csvr</I>)
 similar to the empirical Berendsen thermostat in
 <A HREF = "fix_temp_berendsen.html">temp/berendsen</A>, but chooses the actual
 scaling factor from a suitably chosen (gaussian) distribution rather
-than having it determined from the time constant directly. In the
-second case the velocities are updated to a linear combination of the
-current velocities with a gaussian distribution of velocities at the
-desired temperature. Both termostats are applied in every timestep.
+than having it determined from the time constant directly. In the case
+of <I>temp/csld</I> the velocities are updated to a linear combination of
+the current velocities with a gaussian distribution of velocities at
+the desired temperature.  Both termostats are applied every timestep.
 </P>
 <P>The thermostat is applied to only the translational degrees of freedom
 for the particles, which is an important consideration for finite-size
diff --git a/doc/fix_temp_csvr.txt b/doc/fix_temp_csvr.txt
index 1d78a8625f..4f77e4f977 100644
--- a/doc/fix_temp_csvr.txt
+++ b/doc/fix_temp_csvr.txt
@@ -35,10 +35,10 @@ global velocity rescaling with Hamiltonian dynamics ({temp/csvr})
 similar to the empirical Berendsen thermostat in
 "temp/berendsen"_fix_temp_berendsen.html, but chooses the actual
 scaling factor from a suitably chosen (gaussian) distribution rather
-than having it determined from the time constant directly. In the
-second case the velocities are updated to a linear combination of the
-current velocities with a gaussian distribution of velocities at the
-desired temperature. Both termostats are applied in every timestep.
+than having it determined from the time constant directly. In the case
+of {temp/csld} the velocities are updated to a linear combination of
+the current velocities with a gaussian distribution of velocities at
+the desired temperature.  Both termostats are applied every timestep.
 
 The thermostat is applied to only the translational degrees of freedom
 for the particles, which is an important consideration for finite-size
-- 
GitLab


From bff784b313ce9d9304ba9a60009e20e197b28301 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 27 Mar 2015 20:48:26 +0000
Subject: [PATCH 418/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13326
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index eff88cd933..8b186daa41 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "28 Mar 2015"
+#define LAMMPS_VERSION "29 Mar 2015"
-- 
GitLab


From 77996f48fb1afd7fa5aed1aaf3f337b5f183f84d Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 27 Mar 2015 20:48:28 +0000
Subject: [PATCH 419/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13327
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index 380eb61817..5fd78b6c8e 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="28 Mar 2015 version">
+<META NAME="docnumber" CONTENT="29 Mar 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>28 Mar 2015 version 
+<CENTER><H4>29 Mar 2015 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index 45c637f1e4..e88e001638 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="28 Mar 2015 version">
+<META NAME="docnumber" CONTENT="29 Mar 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-28 Mar 2015 version :c,h4
+29 Mar 2015 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From 8d078d060220b4402389cd895e73e2e0b8c13514 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Sat, 28 Mar 2015 17:17:27 +0000
Subject: [PATCH 420/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13329
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/fix_property_atom.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp
index f74e135125..5668b62aaa 100644
--- a/src/fix_property_atom.cpp
+++ b/src/fix_property_atom.cpp
@@ -265,7 +265,7 @@ void FixPropertyAtom::write_data_section_size(int mth, int &nx, int &ny)
 }
 
 /* ----------------------------------------------------------------------
-   pack values for Mth data section into buf
+   pack values for Mth data section into 2d buf
    buf allocated by caller as Nlocal by Nvalues+1
 ------------------------------------------------------------------------- */
 
-- 
GitLab


From bd37304ade8b3b92db600ce182c658c47115edf7 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 30 Mar 2015 23:17:06 +0000
Subject: [PATCH 421/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13332
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/ASPHERE/compute_temp_asphere.cpp     |  5 ++--
 src/CORESHELL/compute_temp_cs.cpp        |  5 ++--
 src/MISC/fix_deposit.cpp                 | 38 +++++++++++++++++++++++-
 src/POEMS/fix_poems.cpp                  |  1 +
 src/RIGID/fix_rigid.cpp                  |  1 +
 src/RIGID/fix_rigid_small.cpp            |  3 +-
 src/RIGID/fix_shake.cpp                  |  1 +
 src/USER-CUDA/fix_shake_cuda.cpp         |  1 +
 src/USER-EFF/compute_temp_deform_eff.cpp |  5 +++-
 src/USER-EFF/compute_temp_eff.cpp        |  5 ++--
 src/USER-LB/fix_lb_rigid_pc_sphere.cpp   |  1 +
 src/USER-MISC/compute_temp_rotate.cpp    |  5 ++--
 src/compute.cpp                          | 11 -------
 src/compute.h                            |  1 -
 src/compute_temp.cpp                     |  7 +++--
 src/compute_temp_com.cpp                 |  6 ++--
 src/compute_temp_deform.cpp              |  5 ++--
 src/compute_temp_partial.cpp             |  6 ++--
 src/compute_temp_profile.cpp             |  6 ++--
 src/compute_temp_ramp.cpp                |  5 ++--
 src/compute_temp_sphere.cpp              |  6 ++--
 src/fix.cpp                              |  1 +
 src/fix.h                                |  1 +
 src/modify.cpp                           | 38 ++++++++++++++++++++++++
 src/modify.h                             |  5 ++++
 src/molecule.cpp                         |  2 ++
 src/molecule.h                           |  3 +-
 27 files changed, 135 insertions(+), 39 deletions(-)

diff --git a/src/ASPHERE/compute_temp_asphere.cpp b/src/ASPHERE/compute_temp_asphere.cpp
index 34b7a4aac3..c58862fc03 100755
--- a/src/ASPHERE/compute_temp_asphere.cpp
+++ b/src/ASPHERE/compute_temp_asphere.cpp
@@ -133,7 +133,6 @@ void ComputeTempAsphere::setup()
 {
   dynamic = 0;
   if (dynamic_user || group->dynamic[igroup]) dynamic = 1;
-  fix_dof = -1;
   dof_compute();
 }
 
@@ -141,7 +140,7 @@ void ComputeTempAsphere::setup()
 
 void ComputeTempAsphere::dof_compute()
 {
-  if (fix_dof) adjust_dof_fix();
+  fix_dof = modify->adjust_dof_fix(igroup);
 
   // 6 dof for 3d, 3 dof for 2d
   // which dof are included also depends on mode
@@ -268,6 +267,8 @@ double ComputeTempAsphere::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic || tempbias == 2) dof_compute();
+  if (tfactor == 0.0 && scalar != 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }
diff --git a/src/CORESHELL/compute_temp_cs.cpp b/src/CORESHELL/compute_temp_cs.cpp
index 7512d48afd..2ac071e8b2 100644
--- a/src/CORESHELL/compute_temp_cs.cpp
+++ b/src/CORESHELL/compute_temp_cs.cpp
@@ -201,7 +201,6 @@ void ComputeTempCS::setup()
 
   // calculate DOF for temperature
 
-  fix_dof = -1;
   dof_compute();
 }
 
@@ -209,7 +208,7 @@ void ComputeTempCS::setup()
 
 void ComputeTempCS::dof_compute()
 {
-  if (fix_dof) adjust_dof_fix();
+  fix_dof = modify->adjust_dof_fix(igroup);
   int nper = domain->dimension;
   double natoms = group->count(igroup);
   dof = nper * natoms;
@@ -257,6 +256,8 @@ double ComputeTempCS::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
+  if (tfactor == 0.0 && scalar != 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }
diff --git a/src/MISC/fix_deposit.cpp b/src/MISC/fix_deposit.cpp
index 1cf78d2dcc..0b35627ebe 100644
--- a/src/MISC/fix_deposit.cpp
+++ b/src/MISC/fix_deposit.cpp
@@ -249,6 +249,41 @@ void FixDeposit::init()
       error->all(FLERR,"Fix deposit and fix shake not using "
                  "same molecule template ID");
   }
+
+  // for finite size spherical particles:
+  // warn if near < 2 * maxrad of existing and inserted particles
+  //   since may lead to overlaps
+  // if inserted molecule does not define diameters, 
+  //   use AtomVecSphere::create_atom() default radius = 0.5
+
+  if (atom->radius_flag) {
+    double *radius = atom->radius;
+    int nlocal = atom->nlocal;
+
+    double maxrad = 0.0;
+    for (int i = 0; i < nlocal; i++)
+      maxrad = MAX(maxrad,radius[i]);
+
+    double maxradall;
+    MPI_Allreduce(&maxrad,&maxradall,1,MPI_DOUBLE,MPI_MAX,world);
+
+    double maxradinsert = 0.0;
+    if (mode == MOLECULE) {
+      for (int i = 0; i < nmol; i++) {
+        if (onemols[i]->radiusflag)
+          maxradinsert = MAX(maxradinsert,onemols[i]->maxradius);
+        else maxradinsert = MAX(maxradinsert,0.5);
+      }
+    } else maxradinsert = 0.5;
+
+    double separation = MAX(2.0*maxradinsert,maxradall+maxradinsert);
+    if (sqrt(nearsq) < separation && comm->me == 0) {
+      char str[128];
+      sprintf(str,"Fix deposit near setting < possible overlap separation %g",
+              separation);
+      error->warning(FLERR,str);
+    }
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -389,7 +424,8 @@ void FixDeposit::pre_exchange()
       }
     }
 
-    // if distance to any inserted atom is less than near, try again
+    // check distance between any existing atom and any inserted atom
+    // if less than near, try again
     // use minimum_image() to account for PBC
 
     double **x = atom->x;
diff --git a/src/POEMS/fix_poems.cpp b/src/POEMS/fix_poems.cpp
index 7f07accc57..47e96f7192 100644
--- a/src/POEMS/fix_poems.cpp
+++ b/src/POEMS/fix_poems.cpp
@@ -71,6 +71,7 @@ FixPOEMS::FixPOEMS(LAMMPS *lmp, int narg, char **arg) :
   time_integrate = 1;
   rigid_flag = 1;
   virial_flag = 1;
+  dof_flag = 1;
 
   MPI_Comm_rank(world,&me);
 
diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp
index 359e70f851..5cac49be92 100644
--- a/src/RIGID/fix_rigid.cpp
+++ b/src/RIGID/fix_rigid.cpp
@@ -66,6 +66,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
   rigid_flag = 1;
   virial_flag = 1;
   create_attribute = 1;
+  dof_flag = 1;
 
   MPI_Comm_rank(world,&me);
   MPI_Comm_size(world,&nprocs);
diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp
index cced1764f7..42f9089170 100644
--- a/src/RIGID/fix_rigid_small.cpp
+++ b/src/RIGID/fix_rigid_small.cpp
@@ -78,6 +78,7 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
   rigid_flag = 1;
   virial_flag = 1;
   create_attribute = 1;
+  dof_flag = 1;
 
   MPI_Comm_rank(world,&me);
   MPI_Comm_size(world,&nprocs);
@@ -2191,7 +2192,7 @@ void FixRigidSmall::setup_bodies_static()
 
 /* ----------------------------------------------------------------------
    one-time initialization of dynamic rigid body attributes
-   Vcm and angmom, computed explicitly from constituent particles
+   vcm and angmom, computed explicitly from constituent particles
    even if wrong for overlapping particles, is OK,
      since is just setting initial time=0 Vcm and angmom of the body
      which can be estimated value
diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp
index bf41b17a5b..bf0c6d625c 100644
--- a/src/RIGID/fix_shake.cpp
+++ b/src/RIGID/fix_shake.cpp
@@ -55,6 +55,7 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) :
 
   virial_flag = 1;
   create_attribute = 1;
+  dof_flag = 1;
 
   // error check
 
diff --git a/src/USER-CUDA/fix_shake_cuda.cpp b/src/USER-CUDA/fix_shake_cuda.cpp
index 79e3e82f67..070274cedd 100644
--- a/src/USER-CUDA/fix_shake_cuda.cpp
+++ b/src/USER-CUDA/fix_shake_cuda.cpp
@@ -63,6 +63,7 @@ FixShakeCuda::FixShakeCuda(LAMMPS* lmp, int narg, char** arg) :
 
   virial_flag = 1;
   create_attribute = 1;
+  dof_flag = 1;
 
   // error check
 
diff --git a/src/USER-EFF/compute_temp_deform_eff.cpp b/src/USER-EFF/compute_temp_deform_eff.cpp
index 30729097a4..cb0cf0f7f2 100644
--- a/src/USER-EFF/compute_temp_deform_eff.cpp
+++ b/src/USER-EFF/compute_temp_deform_eff.cpp
@@ -93,7 +93,6 @@ void ComputeTempDeformEff::setup()
 {
   dynamic = 0;
   if (dynamic_user || group->dynamic[igroup]) dynamic = 1;
-  fix_dof = -1;
   dof_compute();
 }
 
@@ -101,6 +100,7 @@ void ComputeTempDeformEff::setup()
 
 void ComputeTempDeformEff::dof_compute()
 {
+  fix_dof = modify->adjust_dof_fix(igroup);
   double natoms = group->count(igroup);
   dof = domain->dimension * natoms;
   dof -= extra_dof + fix_dof;
@@ -120,6 +120,7 @@ void ComputeTempDeformEff::dof_compute()
   MPI_Allreduce(&one,&nelectrons,1,MPI_INT,MPI_SUM,world);
 
   // Assume 3/2 k T per nucleus
+
   dof -= domain->dimension * nelectrons;
 
   if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
@@ -173,6 +174,8 @@ double ComputeTempDeformEff::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
+  if (tfactor == 0.0 && scalar != 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }
diff --git a/src/USER-EFF/compute_temp_eff.cpp b/src/USER-EFF/compute_temp_eff.cpp
index 634bd83c06..3dcd0170db 100644
--- a/src/USER-EFF/compute_temp_eff.cpp
+++ b/src/USER-EFF/compute_temp_eff.cpp
@@ -59,7 +59,6 @@ void ComputeTempEff::setup()
 {
   dynamic = 0;
   if (dynamic_user || group->dynamic[igroup]) dynamic = 1;
-  fix_dof = -1;
   dof_compute();
 }
 
@@ -67,7 +66,7 @@ void ComputeTempEff::setup()
 
 void ComputeTempEff::dof_compute()
 {
-  if (fix_dof) adjust_dof_fix();
+  fix_dof = adjust_dof_fix(igroup);
   double natoms = group->count(igroup);
   dof = domain->dimension * natoms;
   dof -= extra_dof + fix_dof;
@@ -121,6 +120,8 @@ double ComputeTempEff::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
+  if (tfactor == 0.0 && scalar != 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }
diff --git a/src/USER-LB/fix_lb_rigid_pc_sphere.cpp b/src/USER-LB/fix_lb_rigid_pc_sphere.cpp
index c031d1b782..d97ba671b5 100755
--- a/src/USER-LB/fix_lb_rigid_pc_sphere.cpp
+++ b/src/USER-LB/fix_lb_rigid_pc_sphere.cpp
@@ -51,6 +51,7 @@ FixLbRigidPCSphere::FixLbRigidPCSphere(LAMMPS *lmp, int narg, char **arg) :
   rigid_flag = 1;
   create_attribute = 1;
   virial_flag = 1;
+  dof_flag = 1;
 
   // perform initial allocation of atom-based arrays
   // register with Atom class
diff --git a/src/USER-MISC/compute_temp_rotate.cpp b/src/USER-MISC/compute_temp_rotate.cpp
index 7c85fc1d15..17ffc0ce71 100644
--- a/src/USER-MISC/compute_temp_rotate.cpp
+++ b/src/USER-MISC/compute_temp_rotate.cpp
@@ -70,7 +70,6 @@ void ComputeTempRotate::setup()
 {
   dynamic = 0;
   if (dynamic_user || group->dynamic[igroup]) dynamic = 1;
-  fix_dof = -1;
   dof_compute();
 }
 
@@ -78,7 +77,7 @@ void ComputeTempRotate::setup()
 
 void ComputeTempRotate::dof_compute()
 {
-  if (fix_dof) adjust_dof_fix();
+  fix_dof = adjust_dof_fix(igroup);
   double natoms = group->count(igroup);
   int nper = domain->dimension;
   dof = nper * natoms;
@@ -144,6 +143,8 @@ double ComputeTempRotate::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
+  if (tfactor == 0.0 && scalar != 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }
diff --git a/src/compute.cpp b/src/compute.cpp
index 4beefac23c..026dbe4103 100644
--- a/src/compute.cpp
+++ b/src/compute.cpp
@@ -143,17 +143,6 @@ void Compute::modify_params(int narg, char **arg)
   }
 }
 
-/* ----------------------------------------------------------------------
-   calculate adjustment in DOF due to fixes
-------------------------------------------------------------------------- */
-
-void Compute::adjust_dof_fix()
-{
-  fix_dof = 0;
-  for (int i = 0; i < modify->nfix; i++)
-    fix_dof += modify->fix[i]->dof(igroup);
-}
-
 /* ----------------------------------------------------------------------
    reset extra_dof to its default value
 ------------------------------------------------------------------------- */
diff --git a/src/compute.h b/src/compute.h
index d914652be2..281010c1ee 100644
--- a/src/compute.h
+++ b/src/compute.h
@@ -92,7 +92,6 @@ class Compute : protected Pointers {
   Compute(class LAMMPS *, int, char **);
   virtual ~Compute();
   void modify_params(int, char **);
-  void adjust_dof_fix();
   void reset_extra_dof();
 
   virtual void init() = 0;
diff --git a/src/compute_temp.cpp b/src/compute_temp.cpp
index 6c0fb09c08..f5f28df80f 100644
--- a/src/compute_temp.cpp
+++ b/src/compute_temp.cpp
@@ -18,6 +18,8 @@
 #include "update.h"
 #include "force.h"
 #include "domain.h"
+#include "modify.h"
+#include "comm.h"
 #include "group.h"
 #include "error.h"
 
@@ -52,7 +54,6 @@ void ComputeTemp::setup()
 {
   dynamic = 0;
   if (dynamic_user || group->dynamic[igroup]) dynamic = 1;
-  fix_dof = -1;
   dof_compute();
 }
 
@@ -60,7 +61,7 @@ void ComputeTemp::setup()
 
 void ComputeTemp::dof_compute()
 {
-  if (fix_dof) adjust_dof_fix();
+  fix_dof = modify->adjust_dof_fix(igroup);
   double natoms = group->count(igroup);
   dof = domain->dimension * natoms;
   dof -= extra_dof + fix_dof;
@@ -96,6 +97,8 @@ double ComputeTemp::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
+  if (tfactor == 0.0 && scalar != 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }
diff --git a/src/compute_temp_com.cpp b/src/compute_temp_com.cpp
index 43591a92b2..8d8b3fe1fe 100644
--- a/src/compute_temp_com.cpp
+++ b/src/compute_temp_com.cpp
@@ -20,6 +20,7 @@
 #include "force.h"
 #include "group.h"
 #include "domain.h"
+#include "modify.h"
 #include "lattice.h"
 #include "error.h"
 
@@ -62,7 +63,6 @@ void ComputeTempCOM::setup()
 {
   dynamic = 0;
   if (dynamic_user || group->dynamic[igroup]) dynamic = 1;
-  fix_dof = -1;
   dof_compute();
 }
 
@@ -70,7 +70,7 @@ void ComputeTempCOM::setup()
 
 void ComputeTempCOM::dof_compute()
 {
-  if (fix_dof) adjust_dof_fix();
+  fix_dof = modify->adjust_dof_fix(igroup);
   double natoms = group->count(igroup);
   int nper = domain->dimension;
   dof = nper * natoms;
@@ -113,6 +113,8 @@ double ComputeTempCOM::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
+  if (tfactor == 0.0 && scalar != 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }
diff --git a/src/compute_temp_deform.cpp b/src/compute_temp_deform.cpp
index 7acce83342..50b7dd7344 100644
--- a/src/compute_temp_deform.cpp
+++ b/src/compute_temp_deform.cpp
@@ -88,7 +88,6 @@ void ComputeTempDeform::setup()
 {
   dynamic = 0;
   if (dynamic_user || group->dynamic[igroup]) dynamic = 1;
-  fix_dof = -1;
   dof_compute();
 }
 
@@ -96,7 +95,7 @@ void ComputeTempDeform::setup()
 
 void ComputeTempDeform::dof_compute()
 {
-  if (fix_dof) adjust_dof_fix();
+  fix_dof = modify->adjust_dof_fix(igroup);
   double natoms = group->count(igroup);
   dof = domain->dimension * natoms;
   dof -= extra_dof + fix_dof;
@@ -149,6 +148,8 @@ double ComputeTempDeform::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
+  if (tfactor == 0.0 && scalar != 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }
diff --git a/src/compute_temp_partial.cpp b/src/compute_temp_partial.cpp
index a9468103ce..7fdd0c30d0 100644
--- a/src/compute_temp_partial.cpp
+++ b/src/compute_temp_partial.cpp
@@ -18,6 +18,7 @@
 #include "update.h"
 #include "force.h"
 #include "domain.h"
+#include "modify.h"
 #include "group.h"
 #include "memory.h"
 #include "error.h"
@@ -63,7 +64,6 @@ void ComputeTempPartial::setup()
 {
   dynamic = 0;
   if (dynamic_user || group->dynamic[igroup]) dynamic = 1;
-  fix_dof = -1;
   dof_compute();
 }
 
@@ -74,7 +74,7 @@ void ComputeTempPartial::setup()
 
 void ComputeTempPartial::dof_compute()
 {
-  if (fix_dof) adjust_dof_fix();
+  fix_dof = modify->adjust_dof_fix(igroup);
   double natoms = group->count(igroup);
   int nper = xflag+yflag+zflag;
   dof = nper * natoms;
@@ -120,6 +120,8 @@ double ComputeTempPartial::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
+  if (tfactor == 0.0 && scalar != 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }
diff --git a/src/compute_temp_profile.cpp b/src/compute_temp_profile.cpp
index 58afbb3a5b..b6905946ab 100644
--- a/src/compute_temp_profile.cpp
+++ b/src/compute_temp_profile.cpp
@@ -161,7 +161,6 @@ ComputeTempProfile::~ComputeTempProfile()
 
 void ComputeTempProfile::init()
 {
-  fix_dof = -1;
   dof_compute();
 
   // ptrs to domain data
@@ -189,7 +188,6 @@ void ComputeTempProfile::setup()
 {
   dynamic = 0;
   if (dynamic_user || group->dynamic[igroup]) dynamic = 1;
-  fix_dof = -1;
   dof_compute();
 }
 
@@ -197,7 +195,7 @@ void ComputeTempProfile::setup()
 
 void ComputeTempProfile::dof_compute()
 {
-  if (fix_dof) adjust_dof_fix();
+  fix_dof = modify->adjust_dof_fix(igroup);
   double natoms = group->count(igroup);
   int nper = domain->dimension;
   dof = nper * natoms;
@@ -245,6 +243,8 @@ double ComputeTempProfile::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
+  if (tfactor == 0.0 && scalar != 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }
diff --git a/src/compute_temp_ramp.cpp b/src/compute_temp_ramp.cpp
index c4b1ee4dc1..04f714ad6f 100644
--- a/src/compute_temp_ramp.cpp
+++ b/src/compute_temp_ramp.cpp
@@ -119,7 +119,6 @@ void ComputeTempRamp::setup()
 {
   dynamic = 0;
   if (dynamic_user || group->dynamic[igroup]) dynamic = 1;
-  fix_dof = -1;
   dof_compute();
 }
 
@@ -127,7 +126,7 @@ void ComputeTempRamp::setup()
 
 void ComputeTempRamp::dof_compute()
 {
-  if (fix_dof) adjust_dof_fix();
+  fix_dof = modify->adjust_dof_fix(igroup);
   double natoms = group->count(igroup);
   int nper = domain->dimension;
   dof = nper * natoms;
@@ -173,6 +172,8 @@ double ComputeTempRamp::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
+  if (tfactor == 0.0 && scalar != 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }
diff --git a/src/compute_temp_sphere.cpp b/src/compute_temp_sphere.cpp
index b80836e27d..b7ca03837a 100644
--- a/src/compute_temp_sphere.cpp
+++ b/src/compute_temp_sphere.cpp
@@ -20,6 +20,7 @@
 #include "force.h"
 #include "domain.h"
 #include "modify.h"
+#include "comm.h"
 #include "group.h"
 #include "error.h"
 
@@ -114,7 +115,6 @@ void ComputeTempSphere::setup()
 {
   dynamic = 0;
   if (dynamic_user || group->dynamic[igroup]) dynamic = 1;
-  fix_dof = -1;
   dof_compute();
 }
 
@@ -124,7 +124,7 @@ void ComputeTempSphere::dof_compute()
 {
   int count,count_all;
 
-  if (fix_dof) adjust_dof_fix();
+  fix_dof = modify->adjust_dof_fix(igroup);
 
   // 6 or 3 dof for extended/point particles for 3d
   // 3 or 2 dof for extended/point particles for 2d
@@ -252,6 +252,8 @@ double ComputeTempSphere::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic || tempbias == 2) dof_compute();
+  if (tfactor == 0.0 && scalar != 0.0)
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }
diff --git a/src/fix.cpp b/src/fix.cpp
index e670b380cd..308997d4a0 100644
--- a/src/fix.cpp
+++ b/src/fix.cpp
@@ -65,6 +65,7 @@ Fix::Fix(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   restart_pbc = 0;
   wd_header = wd_section = 0;
   dynamic_group_allow = 0;
+  dof_flag = 0;
   cudable_comm = 0;
 
   scalar_flag = vector_flag = array_flag = 0;
diff --git a/src/fix.h b/src/fix.h
index 1b53ec2645..bd19b8a971 100644
--- a/src/fix.h
+++ b/src/fix.h
@@ -49,6 +49,7 @@ class Fix : protected Pointers {
   int wd_header;                 // # of header values fix writes to data file
   int wd_section;                // # of sections fix writes to data file
   int dynamic_group_allow;       // 1 if can be used with dynamic group, else 0
+  int dof_flag;                  // 1 if has dof() method (not min_dof())
   int cudable_comm;              // 1 if fix has CUDA-enabled communication
 
   int scalar_flag;               // 0/1 if compute_scalar() function exists
diff --git a/src/modify.cpp b/src/modify.cpp
index 0745c1c6ca..c3079fddd5 100644
--- a/src/modify.cpp
+++ b/src/modify.cpp
@@ -64,6 +64,7 @@ Modify::Modify(LAMMPS *lmp) : Pointers(lmp)
 
   end_of_step_every = NULL;
 
+  list_dofflag = NULL;
   list_timeflag = NULL;
 
   nfix_restart_global = 0;
@@ -135,6 +136,7 @@ Modify::~Modify()
   delete [] list_min_energy;
 
   delete [] end_of_step_every;
+  delete [] list_dofflag;
   delete [] list_timeflag;
 
   restart_deallocate();
@@ -184,6 +186,8 @@ void Modify::init()
   list_init(MIN_POST_FORCE,n_min_post_force,list_min_post_force);
   list_init(MIN_ENERGY,n_min_energy,list_min_energy);
 
+  list_init_dofflag(n_dofflag,list_dofflag);
+
   // init each fix
   // not sure if now needs to come before compute init
   // used to b/c temperature computes called fix->dof() in their init,
@@ -898,6 +902,19 @@ int Modify::check_package(const char *package_fix_name)
   return 1;
 }
 
+/* ----------------------------------------------------------------------
+   loop over fixes with dof() method
+   accumulate # of DOFs removed by fixes and return it
+   called by temperature computes
+------------------------------------------------------------------------- */
+
+int Modify::adjust_dof_fix(int igroup)
+{
+  int n = 0;
+  for (int ifix = 0; ifix < n_dofflag; ifix++)
+    n += fix[list_dofflag[ifix]]->dof(igroup);
+}
+
 /* ----------------------------------------------------------------------
    add a new compute
 ------------------------------------------------------------------------- */
@@ -1282,6 +1299,27 @@ void Modify::list_init_thermo_energy(int mask, int &n, int *&list)
     if (fmask[i] & mask && fix[i]->thermo_energy) list[n++] = i;
 }
 
+
+/* ----------------------------------------------------------------------
+   create list of fix indices for thermo energy fixes
+   only added to list if fix has THERMO_ENERGY mask
+   and its thermo_energy flag was set via fix_modify
+------------------------------------------------------------------------- */
+
+void Modify::list_init_dofflag(int &n, int *&list)
+{
+  delete [] list;
+
+  n = 0;
+  for (int i = 0; i < nfix; i++)
+    if (fix[i]->dof_flag) n++;
+  list = new int[n];
+
+  n = 0;
+  for (int i = 0; i < nfix; i++)
+    if (fix[i]->dof_flag) list[n++] = i;
+}
+
 /* ----------------------------------------------------------------------
    create list of compute indices for computes which store invocation times
 ------------------------------------------------------------------------- */
diff --git a/src/modify.h b/src/modify.h
index 4ba61d79ea..fb4a8f5057 100644
--- a/src/modify.h
+++ b/src/modify.h
@@ -88,6 +88,7 @@ class Modify : protected Pointers {
   void delete_fix(const char *);
   int find_fix(const char *);
   int check_package(const char *);
+  int adjust_dof_fix(int);
 
   void add_compute(int, char **, int trysuffix=0);
   void modify_compute(int, char **);
@@ -121,6 +122,9 @@ class Modify : protected Pointers {
 
   int *end_of_step_every;
 
+  int n_dofflag;             // list of fixes with dof() method
+  int *list_dofflag;
+
   int n_timeflag;            // list of computes that store time invocation
   int *list_timeflag;
 
@@ -137,6 +141,7 @@ class Modify : protected Pointers {
   void list_init(int, int &, int *&);
   void list_init_end_of_step(int, int &, int *&);
   void list_init_thermo_energy(int, int &, int *&);
+  void list_init_dofflag(int &, int *&);
   void list_init_compute();
 
  private:
diff --git a/src/molecule.cpp b/src/molecule.cpp
index f72bebe802..b7c9984892 100644
--- a/src/molecule.cpp
+++ b/src/molecule.cpp
@@ -536,10 +536,12 @@ void Molecule::charges(char *line)
 void Molecule::diameters(char *line)
 {
   int tmp;
+  maxradius = 0.0;
   for (int i = 0; i < natoms; i++) {
     readline(line);
     sscanf(line,"%d %lg",&tmp,&radius[i]);
     radius[i] *= 0.5;
+    maxradius = MAX(maxradius,radius[i]);
   }
 
   for (int i = 0; i < natoms; i++)
diff --git a/src/molecule.h b/src/molecule.h
index b8325d6d81..8ba3faaaec 100644
--- a/src/molecule.h
+++ b/src/molecule.h
@@ -90,7 +90,8 @@ class Molecule : protected Pointers {
   double ex[3],ey[3],ez[3]; // principal axes of molecule in space coords
   double quat[4];           // quaternion for orientation of molecule
 
-  double molradius;    // radius of molecule from COM,
+  double maxradius;    // max radius of any atom in molecule
+  double molradius;    // radius of molecule from geometric center
                        // including finite-size particle radii 
   int comatom;         // index (1-Natom) of atom closest to COM
   double maxextent;    // furthest any atom in molecule is from comatom
-- 
GitLab


From dc0df9e963ddf8fa1ab4f6acd8c5854d96c79d44 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 31 Mar 2015 14:49:46 +0000
Subject: [PATCH 422/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13333
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-EFF/compute_temp_eff.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/USER-EFF/compute_temp_eff.cpp b/src/USER-EFF/compute_temp_eff.cpp
index 3dcd0170db..9a2581dd54 100644
--- a/src/USER-EFF/compute_temp_eff.cpp
+++ b/src/USER-EFF/compute_temp_eff.cpp
@@ -24,6 +24,7 @@
 #include "update.h"
 #include "force.h"
 #include "domain.h"
+#include "modify.h"
 #include "group.h"
 #include "error.h"
 
-- 
GitLab


From cd130bc9eeae5fbdea56271fe83faf2b592f0d5b Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 31 Mar 2015 14:50:15 +0000
Subject: [PATCH 423/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13334
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/fix_group.cpp | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/src/fix_group.cpp b/src/fix_group.cpp
index 49a20bcbb8..690d42c150 100644
--- a/src/fix_group.cpp
+++ b/src/fix_group.cpp
@@ -185,6 +185,10 @@ void FixGroup::set_group()
     modify->addstep_compute(update->ntimestep + nevery);
   }
   
+  // update region in case it has a variable dependence or is dynamic
+
+  if (regionflag) region->prematch();
+
   // set mask for each atom
   // only in group if in parent group, in region, variable is non-zero
   // if compute, fix, etc needs updated masks of ghost atoms,
-- 
GitLab


From 362422227387731f521d26a37146580c8b81202a Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 31 Mar 2015 14:50:28 +0000
Subject: [PATCH 424/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13335
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/fix.cpp | 5 +++++
 1 file changed, 5 insertions(+)

diff --git a/src/fix.cpp b/src/fix.cpp
index 308997d4a0..64b84c38d2 100644
--- a/src/fix.cpp
+++ b/src/fix.cpp
@@ -81,8 +81,13 @@ Fix::Fix(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   nevery = 1;
   global_freq = 1;
 
+  // per-atom virial
+  // set vflag_atom = 0 b/c some fixes grow vatom in grow_arrays()
+  //   which may occur outside of timestepping
+
   maxvatom = 0;
   vatom = NULL;
+  vflag_atom = 0;
 
   // CUDA and KOKKOS per-fix data masks
 
-- 
GitLab


From c7712213bcd37425041586c03ab661293f029c46 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 31 Mar 2015 14:53:37 +0000
Subject: [PATCH 425/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13336
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/RIGID/fix_rigid.cpp       | 40 +++++++++++++++++++++++++++++++++++
 src/RIGID/fix_rigid_small.cpp | 38 +++++++++++++++++++++++++++++++++
 2 files changed, 78 insertions(+)

diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp
index 5cac49be92..30cd1eb1f8 100644
--- a/src/RIGID/fix_rigid.cpp
+++ b/src/RIGID/fix_rigid.cpp
@@ -2297,6 +2297,16 @@ void FixRigid::grow_arrays(int nmax)
     if (orientflag) memory->grow(orient,nmax,orientflag,"rigid:orient");
     if (dorientflag) memory->grow(dorient,nmax,3,"rigid:dorient");
   }
+
+  // check for regrow of vatom
+  // must be done whether per-atom virial is accumulated on this step or not
+  //   b/c this is only time grow_array() may be called
+  // need to regrow b/c vatom is calculated before and after atom migration
+
+  if (nmax > maxvatom) {
+    maxvatom = atom->nmax;
+    memory->grow(vatom,maxvatom,6,"fix:vatom");
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -2320,6 +2330,13 @@ void FixRigid::copy_arrays(int i, int j, int delflag)
       dorient[j][2] = dorient[i][2];
     }
   }
+
+  // must also copy vatom if per-atom virial calculated on this timestep
+  // since vatom is calculated before and after atom migration
+
+  if (vflag_atom)
+    for (int k = 0; k < 6; k++)
+      vatom[j][k] = vatom[i][k];
 }
 
 /* ----------------------------------------------------------------------
@@ -2333,6 +2350,13 @@ void FixRigid::set_arrays(int i)
   displace[i][0] = 0.0;
   displace[i][1] = 0.0;
   displace[i][2] = 0.0;
+
+  // must also zero vatom if per-atom virial calculated on this timestep
+  // since vatom is calculated before and after atom migration
+
+  if (vflag_atom)
+    for (int k = 0; k < 6; k++)
+      vatom[i][k] = 0.0;
 }
 
 /* ----------------------------------------------------------------------
@@ -2357,6 +2381,14 @@ int FixRigid::pack_exchange(int i, double *buf)
     buf[m++] = dorient[i][1];
     buf[m++] = dorient[i][2];
   }
+
+  // must also pack vatom if per-atom virial calculated on this timestep
+  // since vatom is calculated before and after atom migration
+
+  if (vflag_atom)
+    for (int k = 0; k < 6; k++)
+      buf[m++] = vatom[i][k];
+
   return m;
 }
 
@@ -2382,6 +2414,14 @@ int FixRigid::unpack_exchange(int nlocal, double *buf)
     dorient[nlocal][1] = buf[m++];
     dorient[nlocal][2] = buf[m++];
   }
+
+  // must also unpack vatom if per-atom virial calculated on this timestep
+  // since vatom is calculated before and after atom migration
+
+  if (vflag_atom)
+    for (int k = 0; k < 6; k++)
+      vatom[nlocal][k] = buf[m++];
+
   return m;
 }
 
diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp
index 42f9089170..216d61ef27 100644
--- a/src/RIGID/fix_rigid_small.cpp
+++ b/src/RIGID/fix_rigid_small.cpp
@@ -2540,6 +2540,16 @@ void FixRigidSmall::grow_arrays(int nmax)
     if (orientflag) memory->grow(orient,nmax,orientflag,"rigid/small:orient");
     if (dorientflag) memory->grow(dorient,nmax,3,"rigid/small:dorient");
   }
+
+  // check for regrow of vatom
+  // must be done whether per-atom virial is accumulated on this step or not
+  //   b/c this is only time grow_array() may be called
+  // since vatom is calculated before and after atom migration
+
+  if (nmax > maxvatom) {
+    maxvatom = atom->nmax;
+    memory->grow(vatom,maxvatom,6,"fix:vatom");
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -2565,6 +2575,13 @@ void FixRigidSmall::copy_arrays(int i, int j, int delflag)
     }
   }
 
+  // must also copy vatom if per-atom virial calculated on this timestep
+  // since vatom is calculated before and after atom migration
+
+  if (vflag_atom)
+    for (int k = 0; k < 6; k++)
+      vatom[j][k] = vatom[i][k];
+
   // if deleting atom J via delflag and J owns a body, then delete it
 
   if (delflag && bodyown[j] >= 0) {
@@ -2593,6 +2610,13 @@ void FixRigidSmall::set_arrays(int i)
   displace[i][0] = 0.0;
   displace[i][1] = 0.0;
   displace[i][2] = 0.0;
+
+  // must also zero vatom if per-atom virial calculated on this timestep
+  // since vatom is calculated before and after atom migration
+
+  if (vflag_atom)
+    for (int k = 0; k < 6; k++)
+      vatom[i][k] = 0.0;
 }
 
 /* ----------------------------------------------------------------------
@@ -2706,6 +2730,13 @@ int FixRigidSmall::pack_exchange(int i, double *buf)
 
   if (!bodytag[i]) return m;
 
+  // must also pack vatom if per-atom virial calculated on this timestep
+  // since vatom is calculated before and after atom migration
+
+  if (vflag_atom)
+    for (int k = 0; k < 6; k++)
+      buf[m++] = vatom[i][k];
+
   // atom does not own its rigid body
 
   if (bodyown[i] < 0) {
@@ -2754,6 +2785,13 @@ int FixRigidSmall::unpack_exchange(int nlocal, double *buf)
     return m;
   }
 
+  // must also unpack vatom if per-atom virial calculated on this timestep
+  // since vatom is calculated before and after atom migration
+
+  if (vflag_atom)
+    for (int k = 0; k < 6; k++)
+      vatom[nlocal][k] = buf[m++];
+
   // atom does not own its rigid body
 
   bodyown[nlocal] = static_cast<int> (buf[m++]);
-- 
GitLab


From dd00626ec5d3aaae1e5775b10f695312afa2ef2a Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 31 Mar 2015 15:15:26 +0000
Subject: [PATCH 426/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13337
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-MISC/compute_temp_rotate.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/USER-MISC/compute_temp_rotate.cpp b/src/USER-MISC/compute_temp_rotate.cpp
index 17ffc0ce71..7b62dbc992 100644
--- a/src/USER-MISC/compute_temp_rotate.cpp
+++ b/src/USER-MISC/compute_temp_rotate.cpp
@@ -25,6 +25,7 @@
 #include "group.h"
 #include "domain.h"
 #include "lattice.h"
+#include "modify.h"
 #include "error.h"
 #include "memory.h"
 
-- 
GitLab


From 21082e4c179dd11f5350b630fcb3cd1fea699953 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 31 Mar 2015 15:17:35 +0000
Subject: [PATCH 427/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13338
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-EFF/compute_temp_eff.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/USER-EFF/compute_temp_eff.cpp b/src/USER-EFF/compute_temp_eff.cpp
index 9a2581dd54..74d3c188b2 100644
--- a/src/USER-EFF/compute_temp_eff.cpp
+++ b/src/USER-EFF/compute_temp_eff.cpp
@@ -67,7 +67,7 @@ void ComputeTempEff::setup()
 
 void ComputeTempEff::dof_compute()
 {
-  fix_dof = adjust_dof_fix(igroup);
+  fix_dof = modify->adjust_dof_fix(igroup);
   double natoms = group->count(igroup);
   dof = domain->dimension * natoms;
   dof -= extra_dof + fix_dof;
-- 
GitLab


From 85217cf1b7e351da33d1c4ae199f5bc48f037b5d Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 31 Mar 2015 15:29:04 +0000
Subject: [PATCH 428/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13339
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-MISC/compute_temp_rotate.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/USER-MISC/compute_temp_rotate.cpp b/src/USER-MISC/compute_temp_rotate.cpp
index 7b62dbc992..531cddd9b8 100644
--- a/src/USER-MISC/compute_temp_rotate.cpp
+++ b/src/USER-MISC/compute_temp_rotate.cpp
@@ -78,7 +78,7 @@ void ComputeTempRotate::setup()
 
 void ComputeTempRotate::dof_compute()
 {
-  fix_dof = adjust_dof_fix(igroup);
+  fix_dof = modify->adjust_dof_fix(igroup);
   double natoms = group->count(igroup);
   int nper = domain->dimension;
   dof = nper * natoms;
-- 
GitLab


From 152c3290214dc9174120736af6b3df34b6c6756f Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 31 Mar 2015 17:24:51 +0000
Subject: [PATCH 429/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13340
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 examples/pour/in.pour.2d.molecule | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/examples/pour/in.pour.2d.molecule b/examples/pour/in.pour.2d.molecule
index de09796da1..df44c6a528 100644
--- a/examples/pour/in.pour.2d.molecule
+++ b/examples/pour/in.pour.2d.molecule
@@ -43,10 +43,12 @@ fix             ins all pour 500 0 4767548 vol 0.8 10 &
 fix             4 all enforce2d
 
 compute		1 all erotate/sphere
+compute         Tsphere all temp/sphere
 thermo_style	custom step atoms ke c_1 vol
+thermo_modify	lost ignore norm no temp Tsphere
+compute_modify	Tsphere dynamic yes
+
 thermo		1000
-thermo_modify	lost ignore norm no
-compute_modify	thermo_temp dynamic yes
 
 #dump		id all atom 100 tmp.dump
 
-- 
GitLab


From ef209425f6820194fb7b56fafd80f45d2dbcf7b6 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 31 Mar 2015 17:38:53 +0000
Subject: [PATCH 430/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13341
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/modify.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/modify.cpp b/src/modify.cpp
index c3079fddd5..80b7b624ff 100644
--- a/src/modify.cpp
+++ b/src/modify.cpp
@@ -913,6 +913,7 @@ int Modify::adjust_dof_fix(int igroup)
   int n = 0;
   for (int ifix = 0; ifix < n_dofflag; ifix++)
     n += fix[list_dofflag[ifix]]->dof(igroup);
+  return n;
 }
 
 /* ----------------------------------------------------------------------
-- 
GitLab


From 3782e4935a46189fad05fd01a9c4cd95d27e803a Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 31 Mar 2015 17:40:07 +0000
Subject: [PATCH 431/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13342
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/RIGID/fix_rigid_small.cpp | 16 +---------------
 1 file changed, 1 insertion(+), 15 deletions(-)

diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp
index 216d61ef27..8b5697a810 100644
--- a/src/RIGID/fix_rigid_small.cpp
+++ b/src/RIGID/fix_rigid_small.cpp
@@ -892,20 +892,6 @@ void FixRigidSmall::final_integrate_respa(int ilevel, int iloop)
      note: so just want to avoid that numeric probem?
 ------------------------------------------------------------------------- */
 
-/* ----------------------------------------------------------------------
-   atom to processor assignments have changed,
-     so acquire ghost bodies and setup atom2body
-   remap xcm of each rigid body back into periodic simulation box
-   done during pre_neighbor so will be after call to pbc()
-     and after fix_deform::pre_exchange() may have flipped box
-   use domain->remap() in case xcm is far away from box
-     due to 1st definition of rigid body or due to box flip
-   if don't do this, then atoms of a body which drifts far away
-     from a triclinic box will be remapped back into box
-     with huge displacements when the box tilt changes via set_x()
-   adjust image flag of body and image flags of all atoms in body
-------------------------------------------------------------------------- */
-
 void FixRigidSmall::pre_neighbor()
 {
   // acquire ghost bodies via forward comm
@@ -2544,7 +2530,7 @@ void FixRigidSmall::grow_arrays(int nmax)
   // check for regrow of vatom
   // must be done whether per-atom virial is accumulated on this step or not
   //   b/c this is only time grow_array() may be called
-  // since vatom is calculated before and after atom migration
+  // need to regrow b/c vatom is calculated before and after atom migration
 
   if (nmax > maxvatom) {
     maxvatom = atom->nmax;
-- 
GitLab


From cfc5c8b27754531ad478004d473eef0ab8c23535 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 31 Mar 2015 18:47:33 +0000
Subject: [PATCH 432/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13343
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-MISC/compute_temp_rotate.cpp | 5 ++---
 1 file changed, 2 insertions(+), 3 deletions(-)

diff --git a/src/USER-MISC/compute_temp_rotate.cpp b/src/USER-MISC/compute_temp_rotate.cpp
index 531cddd9b8..c5dd62a9a7 100644
--- a/src/USER-MISC/compute_temp_rotate.cpp
+++ b/src/USER-MISC/compute_temp_rotate.cpp
@@ -25,7 +25,6 @@
 #include "group.h"
 #include "domain.h"
 #include "lattice.h"
-#include "modify.h"
 #include "error.h"
 #include "memory.h"
 
@@ -78,7 +77,7 @@ void ComputeTempRotate::setup()
 
 void ComputeTempRotate::dof_compute()
 {
-  fix_dof = modify->adjust_dof_fix(igroup);
+  adjust_dof_fix();
   double natoms = group->count(igroup);
   int nper = domain->dimension;
   dof = nper * natoms;
@@ -144,7 +143,7 @@ double ComputeTempRotate::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
-  if (tfactor == 0.0 && scalar != 0.0) 
+  if (tfactor == 0.0 && atom->natoms != 0) 
     error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
-- 
GitLab


From 269bff4b14e8292863a613794cc8514497a4f045 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 31 Mar 2015 18:47:58 +0000
Subject: [PATCH 433/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13344
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/compute.cpp              | 15 ++++++++++++++
 src/compute.h                |  4 ++++
 src/compute_temp.cpp         |  5 ++---
 src/compute_temp_com.cpp     |  5 ++---
 src/compute_temp_deform.cpp  |  4 ++--
 src/compute_temp_partial.cpp |  5 ++---
 src/compute_temp_profile.cpp |  5 ++---
 src/compute_temp_ramp.cpp    |  5 ++---
 src/compute_temp_sphere.cpp  |  4 ++--
 src/modify.cpp               | 39 ------------------------------------
 src/modify.h                 |  4 ----
 11 files changed, 33 insertions(+), 62 deletions(-)

diff --git a/src/compute.cpp b/src/compute.cpp
index 026dbe4103..328573d449 100644
--- a/src/compute.cpp
+++ b/src/compute.cpp
@@ -143,6 +143,21 @@ void Compute::modify_params(int narg, char **arg)
   }
 }
 
+/* ----------------------------------------------------------------------
+   calculate adjustment in DOF due to fixes
+------------------------------------------------------------------------- */
+
+void Compute::adjust_dof_fix()
+{
+  Fix **fix = modify->fix;
+  int nfix = modify->nfix;
+
+  fix_dof = 0;
+  for (int i = 0; i < nfix; i++)
+    if (fix[i]->dof_flag) 
+      fix_dof += fix[i]->dof(igroup);
+}
+
 /* ----------------------------------------------------------------------
    reset extra_dof to its default value
 ------------------------------------------------------------------------- */
diff --git a/src/compute.h b/src/compute.h
index 281010c1ee..ce0e7dc9e8 100644
--- a/src/compute.h
+++ b/src/compute.h
@@ -161,6 +161,10 @@ class Compute : protected Pointers {
     ubuf(int64_t arg) : i(arg) {}
     ubuf(int arg) : i(arg) {}
   };
+
+  // private methods
+
+  void adjust_dof_fix();
 };
 
 }
diff --git a/src/compute_temp.cpp b/src/compute_temp.cpp
index f5f28df80f..4ad653b2f9 100644
--- a/src/compute_temp.cpp
+++ b/src/compute_temp.cpp
@@ -18,7 +18,6 @@
 #include "update.h"
 #include "force.h"
 #include "domain.h"
-#include "modify.h"
 #include "comm.h"
 #include "group.h"
 #include "error.h"
@@ -61,7 +60,7 @@ void ComputeTemp::setup()
 
 void ComputeTemp::dof_compute()
 {
-  fix_dof = modify->adjust_dof_fix(igroup);
+  adjust_dof_fix();
   double natoms = group->count(igroup);
   dof = domain->dimension * natoms;
   dof -= extra_dof + fix_dof;
@@ -97,7 +96,7 @@ double ComputeTemp::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
-  if (tfactor == 0.0 && scalar != 0.0) 
+  if (tfactor == 0.0 && atom->natoms != 0) 
     error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
diff --git a/src/compute_temp_com.cpp b/src/compute_temp_com.cpp
index 8d8b3fe1fe..8e0db3595d 100644
--- a/src/compute_temp_com.cpp
+++ b/src/compute_temp_com.cpp
@@ -20,7 +20,6 @@
 #include "force.h"
 #include "group.h"
 #include "domain.h"
-#include "modify.h"
 #include "lattice.h"
 #include "error.h"
 
@@ -70,7 +69,7 @@ void ComputeTempCOM::setup()
 
 void ComputeTempCOM::dof_compute()
 {
-  fix_dof = modify->adjust_dof_fix(igroup);
+  adjust_dof_fix();
   double natoms = group->count(igroup);
   int nper = domain->dimension;
   dof = nper * natoms;
@@ -113,7 +112,7 @@ double ComputeTempCOM::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
-  if (tfactor == 0.0 && scalar != 0.0) 
+  if (tfactor == 0.0 && atom->natoms != 0) 
     error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
diff --git a/src/compute_temp_deform.cpp b/src/compute_temp_deform.cpp
index 50b7dd7344..e608ba3cea 100644
--- a/src/compute_temp_deform.cpp
+++ b/src/compute_temp_deform.cpp
@@ -95,7 +95,7 @@ void ComputeTempDeform::setup()
 
 void ComputeTempDeform::dof_compute()
 {
-  fix_dof = modify->adjust_dof_fix(igroup);
+  adjust_dof_fix();
   double natoms = group->count(igroup);
   dof = domain->dimension * natoms;
   dof -= extra_dof + fix_dof;
@@ -148,7 +148,7 @@ double ComputeTempDeform::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
-  if (tfactor == 0.0 && scalar != 0.0) 
+  if (tfactor == 0.0 && atom->natoms != 0) 
     error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
diff --git a/src/compute_temp_partial.cpp b/src/compute_temp_partial.cpp
index 7fdd0c30d0..29525d3e80 100644
--- a/src/compute_temp_partial.cpp
+++ b/src/compute_temp_partial.cpp
@@ -18,7 +18,6 @@
 #include "update.h"
 #include "force.h"
 #include "domain.h"
-#include "modify.h"
 #include "group.h"
 #include "memory.h"
 #include "error.h"
@@ -74,7 +73,7 @@ void ComputeTempPartial::setup()
 
 void ComputeTempPartial::dof_compute()
 {
-  fix_dof = modify->adjust_dof_fix(igroup);
+  adjust_dof_fix();
   double natoms = group->count(igroup);
   int nper = xflag+yflag+zflag;
   dof = nper * natoms;
@@ -120,7 +119,7 @@ double ComputeTempPartial::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
-  if (tfactor == 0.0 && scalar != 0.0) 
+  if (tfactor == 0.0 && atom->natoms != 0) 
     error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
diff --git a/src/compute_temp_profile.cpp b/src/compute_temp_profile.cpp
index b6905946ab..2b13dd0927 100644
--- a/src/compute_temp_profile.cpp
+++ b/src/compute_temp_profile.cpp
@@ -19,7 +19,6 @@
 #include "update.h"
 #include "force.h"
 #include "group.h"
-#include "modify.h"
 #include "fix.h"
 #include "domain.h"
 #include "memory.h"
@@ -195,7 +194,7 @@ void ComputeTempProfile::setup()
 
 void ComputeTempProfile::dof_compute()
 {
-  fix_dof = modify->adjust_dof_fix(igroup);
+  adjust_dof_fix();
   double natoms = group->count(igroup);
   int nper = domain->dimension;
   dof = nper * natoms;
@@ -243,7 +242,7 @@ double ComputeTempProfile::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
-  if (tfactor == 0.0 && scalar != 0.0) 
+  if (tfactor == 0.0 && atom->natoms != 0) 
     error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
diff --git a/src/compute_temp_ramp.cpp b/src/compute_temp_ramp.cpp
index 04f714ad6f..76b47a39a2 100644
--- a/src/compute_temp_ramp.cpp
+++ b/src/compute_temp_ramp.cpp
@@ -19,7 +19,6 @@
 #include "update.h"
 #include "force.h"
 #include "group.h"
-#include "modify.h"
 #include "fix.h"
 #include "domain.h"
 #include "lattice.h"
@@ -126,7 +125,7 @@ void ComputeTempRamp::setup()
 
 void ComputeTempRamp::dof_compute()
 {
-  fix_dof = modify->adjust_dof_fix(igroup);
+  adjust_dof_fix();
   double natoms = group->count(igroup);
   int nper = domain->dimension;
   dof = nper * natoms;
@@ -172,7 +171,7 @@ double ComputeTempRamp::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
-  if (tfactor == 0.0 && scalar != 0.0) 
+  if (tfactor == 0.0 && atom->natoms != 0) 
     error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
diff --git a/src/compute_temp_sphere.cpp b/src/compute_temp_sphere.cpp
index b7ca03837a..70f13d40b0 100644
--- a/src/compute_temp_sphere.cpp
+++ b/src/compute_temp_sphere.cpp
@@ -124,7 +124,7 @@ void ComputeTempSphere::dof_compute()
 {
   int count,count_all;
 
-  fix_dof = modify->adjust_dof_fix(igroup);
+  adjust_dof_fix();
 
   // 6 or 3 dof for extended/point particles for 3d
   // 3 or 2 dof for extended/point particles for 2d
@@ -252,7 +252,7 @@ double ComputeTempSphere::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic || tempbias == 2) dof_compute();
-  if (tfactor == 0.0 && scalar != 0.0)
+  if (tfactor == 0.0 && atom->natoms != 0)
     error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
diff --git a/src/modify.cpp b/src/modify.cpp
index 80b7b624ff..0745c1c6ca 100644
--- a/src/modify.cpp
+++ b/src/modify.cpp
@@ -64,7 +64,6 @@ Modify::Modify(LAMMPS *lmp) : Pointers(lmp)
 
   end_of_step_every = NULL;
 
-  list_dofflag = NULL;
   list_timeflag = NULL;
 
   nfix_restart_global = 0;
@@ -136,7 +135,6 @@ Modify::~Modify()
   delete [] list_min_energy;
 
   delete [] end_of_step_every;
-  delete [] list_dofflag;
   delete [] list_timeflag;
 
   restart_deallocate();
@@ -186,8 +184,6 @@ void Modify::init()
   list_init(MIN_POST_FORCE,n_min_post_force,list_min_post_force);
   list_init(MIN_ENERGY,n_min_energy,list_min_energy);
 
-  list_init_dofflag(n_dofflag,list_dofflag);
-
   // init each fix
   // not sure if now needs to come before compute init
   // used to b/c temperature computes called fix->dof() in their init,
@@ -902,20 +898,6 @@ int Modify::check_package(const char *package_fix_name)
   return 1;
 }
 
-/* ----------------------------------------------------------------------
-   loop over fixes with dof() method
-   accumulate # of DOFs removed by fixes and return it
-   called by temperature computes
-------------------------------------------------------------------------- */
-
-int Modify::adjust_dof_fix(int igroup)
-{
-  int n = 0;
-  for (int ifix = 0; ifix < n_dofflag; ifix++)
-    n += fix[list_dofflag[ifix]]->dof(igroup);
-  return n;
-}
-
 /* ----------------------------------------------------------------------
    add a new compute
 ------------------------------------------------------------------------- */
@@ -1300,27 +1282,6 @@ void Modify::list_init_thermo_energy(int mask, int &n, int *&list)
     if (fmask[i] & mask && fix[i]->thermo_energy) list[n++] = i;
 }
 
-
-/* ----------------------------------------------------------------------
-   create list of fix indices for thermo energy fixes
-   only added to list if fix has THERMO_ENERGY mask
-   and its thermo_energy flag was set via fix_modify
-------------------------------------------------------------------------- */
-
-void Modify::list_init_dofflag(int &n, int *&list)
-{
-  delete [] list;
-
-  n = 0;
-  for (int i = 0; i < nfix; i++)
-    if (fix[i]->dof_flag) n++;
-  list = new int[n];
-
-  n = 0;
-  for (int i = 0; i < nfix; i++)
-    if (fix[i]->dof_flag) list[n++] = i;
-}
-
 /* ----------------------------------------------------------------------
    create list of compute indices for computes which store invocation times
 ------------------------------------------------------------------------- */
diff --git a/src/modify.h b/src/modify.h
index fb4a8f5057..be2fe286f8 100644
--- a/src/modify.h
+++ b/src/modify.h
@@ -88,7 +88,6 @@ class Modify : protected Pointers {
   void delete_fix(const char *);
   int find_fix(const char *);
   int check_package(const char *);
-  int adjust_dof_fix(int);
 
   void add_compute(int, char **, int trysuffix=0);
   void modify_compute(int, char **);
@@ -122,9 +121,6 @@ class Modify : protected Pointers {
 
   int *end_of_step_every;
 
-  int n_dofflag;             // list of fixes with dof() method
-  int *list_dofflag;
-
   int n_timeflag;            // list of computes that store time invocation
   int *list_timeflag;
 
-- 
GitLab


From 400d10dc0c8c9f075f32e3de6637ea3d75817295 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 31 Mar 2015 18:48:37 +0000
Subject: [PATCH 434/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13345
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/CORESHELL/compute_temp_cs.cpp        | 4 ++--
 src/USER-EFF/compute_temp_deform_eff.cpp | 4 ++--
 src/USER-EFF/compute_temp_eff.cpp        | 5 ++---
 3 files changed, 6 insertions(+), 7 deletions(-)

diff --git a/src/CORESHELL/compute_temp_cs.cpp b/src/CORESHELL/compute_temp_cs.cpp
index 2ac071e8b2..73edbd1313 100644
--- a/src/CORESHELL/compute_temp_cs.cpp
+++ b/src/CORESHELL/compute_temp_cs.cpp
@@ -208,7 +208,7 @@ void ComputeTempCS::setup()
 
 void ComputeTempCS::dof_compute()
 {
-  fix_dof = modify->adjust_dof_fix(igroup);
+  adjust_dof_fix();
   int nper = domain->dimension;
   double natoms = group->count(igroup);
   dof = nper * natoms;
@@ -256,7 +256,7 @@ double ComputeTempCS::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
-  if (tfactor == 0.0 && scalar != 0.0) 
+  if (tfactor == 0.0 && atom->natoms != 0) 
     error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
diff --git a/src/USER-EFF/compute_temp_deform_eff.cpp b/src/USER-EFF/compute_temp_deform_eff.cpp
index cb0cf0f7f2..7472b4d230 100644
--- a/src/USER-EFF/compute_temp_deform_eff.cpp
+++ b/src/USER-EFF/compute_temp_deform_eff.cpp
@@ -100,7 +100,7 @@ void ComputeTempDeformEff::setup()
 
 void ComputeTempDeformEff::dof_compute()
 {
-  fix_dof = modify->adjust_dof_fix(igroup);
+  adjust_dof_fix();
   double natoms = group->count(igroup);
   dof = domain->dimension * natoms;
   dof -= extra_dof + fix_dof;
@@ -174,7 +174,7 @@ double ComputeTempDeformEff::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
-  if (tfactor == 0.0 && scalar != 0.0) 
+  if (tfactor == 0.0 && atom->natoms != 0) 
     error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
diff --git a/src/USER-EFF/compute_temp_eff.cpp b/src/USER-EFF/compute_temp_eff.cpp
index 74d3c188b2..9f1bafdd49 100644
--- a/src/USER-EFF/compute_temp_eff.cpp
+++ b/src/USER-EFF/compute_temp_eff.cpp
@@ -24,7 +24,6 @@
 #include "update.h"
 #include "force.h"
 #include "domain.h"
-#include "modify.h"
 #include "group.h"
 #include "error.h"
 
@@ -67,7 +66,7 @@ void ComputeTempEff::setup()
 
 void ComputeTempEff::dof_compute()
 {
-  fix_dof = modify->adjust_dof_fix(igroup);
+  adjust_dof_fix();
   double natoms = group->count(igroup);
   dof = domain->dimension * natoms;
   dof -= extra_dof + fix_dof;
@@ -121,7 +120,7 @@ double ComputeTempEff::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
-  if (tfactor == 0.0 && scalar != 0.0) 
+  if (tfactor == 0.0 && atom->natoms != 0) 
     error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
-- 
GitLab


From 87d5920431d0536c822c35517364b1021b1b97bd Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 31 Mar 2015 19:02:42 +0000
Subject: [PATCH 435/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13346
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/ASPHERE/compute_temp_asphere.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/ASPHERE/compute_temp_asphere.cpp b/src/ASPHERE/compute_temp_asphere.cpp
index c58862fc03..3dd2bbb281 100755
--- a/src/ASPHERE/compute_temp_asphere.cpp
+++ b/src/ASPHERE/compute_temp_asphere.cpp
@@ -140,7 +140,7 @@ void ComputeTempAsphere::setup()
 
 void ComputeTempAsphere::dof_compute()
 {
-  fix_dof = modify->adjust_dof_fix(igroup);
+  adjust_dof_fix();
 
   // 6 dof for 3d, 3 dof for 2d
   // which dof are included also depends on mode
@@ -267,7 +267,7 @@ double ComputeTempAsphere::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic || tempbias == 2) dof_compute();
-  if (tfactor == 0.0 && scalar != 0.0) 
+  if (tfactor == 0.0 && atom->natoms != 0) 
     error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
-- 
GitLab


From 07239290ec1cfa1b954ff8166fe7694ebc9b4ea1 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 31 Mar 2015 21:44:24 +0000
Subject: [PATCH 436/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13347
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/molecule.cpp | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/src/molecule.cpp b/src/molecule.cpp
index b7c9984892..6ebb9e3825 100644
--- a/src/molecule.cpp
+++ b/src/molecule.cpp
@@ -154,7 +154,8 @@ void Molecule::compute_mass()
 /* ----------------------------------------------------------------------
    compute com = center of mass of molecule
    could have been set by user, otherwise calculate it
-   NOTE: account for finite size particles?
+   NOTE: does not account for finite size particles
+         user should specify COM if wants that effect
    also compute:
      dxcom = displacement of each atom from COM
      comatom = which atom (1-Natom) is nearest the COM
-- 
GitLab


From 8428bd3d9db2fe9d3ba9e48a6a4a766b4ce98878 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 31 Mar 2015 22:01:37 +0000
Subject: [PATCH 437/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13348
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-MISC/compute_temp_rotate.cpp | 7 +++----
 1 file changed, 3 insertions(+), 4 deletions(-)

diff --git a/src/USER-MISC/compute_temp_rotate.cpp b/src/USER-MISC/compute_temp_rotate.cpp
index c5dd62a9a7..04e04a7520 100644
--- a/src/USER-MISC/compute_temp_rotate.cpp
+++ b/src/USER-MISC/compute_temp_rotate.cpp
@@ -79,9 +79,10 @@ void ComputeTempRotate::dof_compute()
 {
   adjust_dof_fix();
   double natoms = group->count(igroup);
-  int nper = domain->dimension;
-  dof = nper * natoms;
+  dof = domain->dimension * natoms;
   dof -= extra_dof + fix_dof;
+  if (dof < 0.0 && natoms > 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
   else tfactor = 0.0;
 }
@@ -143,8 +144,6 @@ double ComputeTempRotate::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
-  if (tfactor == 0.0 && atom->natoms != 0) 
-    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }
-- 
GitLab


From 536ae8000d6946d1b7becfa42b335b11b7145841 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 31 Mar 2015 22:02:12 +0000
Subject: [PATCH 438/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13349
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/ASPHERE/compute_temp_asphere.cpp     |  4 +--
 src/CORESHELL/compute_temp_cs.cpp        |  4 +--
 src/RIGID/fix_rigid_small.cpp            | 44 ++++++++++++++----------
 src/RIGID/fix_rigid_small.h              |  2 +-
 src/USER-EFF/compute_temp_deform_eff.cpp |  4 +--
 src/USER-EFF/compute_temp_eff.cpp        |  4 +--
 src/compute_temp.cpp                     |  4 +--
 src/compute_temp_chunk.cpp               |  2 ++
 src/compute_temp_com.cpp                 |  7 ++--
 src/compute_temp_deform.cpp              |  4 +--
 src/compute_temp_profile.cpp             |  7 ++--
 src/compute_temp_ramp.cpp                |  7 ++--
 src/compute_temp_sphere.cpp              | 10 +++---
 13 files changed, 54 insertions(+), 49 deletions(-)

diff --git a/src/ASPHERE/compute_temp_asphere.cpp b/src/ASPHERE/compute_temp_asphere.cpp
index 3dd2bbb281..48b443f049 100755
--- a/src/ASPHERE/compute_temp_asphere.cpp
+++ b/src/ASPHERE/compute_temp_asphere.cpp
@@ -179,6 +179,8 @@ void ComputeTempAsphere::dof_compute()
   }
 
   dof -= extra_dof + fix_dof;
+  if (dof < 0.0 && natoms > 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
   else tfactor = 0.0;
 }
@@ -267,8 +269,6 @@ double ComputeTempAsphere::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic || tempbias == 2) dof_compute();
-  if (tfactor == 0.0 && atom->natoms != 0) 
-    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }
diff --git a/src/CORESHELL/compute_temp_cs.cpp b/src/CORESHELL/compute_temp_cs.cpp
index 73edbd1313..807a132e94 100644
--- a/src/CORESHELL/compute_temp_cs.cpp
+++ b/src/CORESHELL/compute_temp_cs.cpp
@@ -214,6 +214,8 @@ void ComputeTempCS::dof_compute()
   dof = nper * natoms;
   dof -= nper * nshells;
   dof -= extra_dof + fix_dof;
+  if (dof < 0.0 && natoms > 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
   else tfactor = 0.0;
 }
@@ -256,8 +258,6 @@ double ComputeTempCS::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
-  if (tfactor == 0.0 && atom->natoms != 0) 
-    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }
diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp
index 8b5697a810..e4cdaaca1c 100644
--- a/src/RIGID/fix_rigid_small.cpp
+++ b/src/RIGID/fix_rigid_small.cpp
@@ -508,7 +508,10 @@ void FixRigidSmall::init()
 /* ----------------------------------------------------------------------
    setup static/dynamic properties of rigid bodies, using current atom info
    allows resetting of atom properties like mass between runs
-   only do static initialization once if using an infile
+   only do static initialization must be done once
+     do not do again if using an infile or mol keyword
+     this is b/c the infile and Molecule class define the COM, etc
+       so should not reset those values
    cannot do this until now, b/c requires comm->setup() to have setup stencil
    invoke pre_neighbor() to insure body xcmimage flags are reset
      needed if Verlet::setup::pbc() has remapped/migrated atoms for 2nd run
@@ -517,9 +520,14 @@ void FixRigidSmall::init()
 
 void FixRigidSmall::setup_pre_neighbor()
 {
-  if (!staticflag || !infile) setup_bodies_static();
+  if (!staticflag || (!infile && !onemols)) setup_bodies_static();
   else pre_neighbor();
-  setup_bodies_dynamic();
+
+  //if (!staticflag || (!infile)) setup_bodies_static();
+  //else pre_neighbor();
+
+  //setup_bodies_dynamic();
+  if (!onemols) setup_bodies_dynamic();
 }
 
 /* ----------------------------------------------------------------------
@@ -880,24 +888,27 @@ void FixRigidSmall::final_integrate_respa(int ilevel, int iloop)
      due to first-time definition of rigid body in setup_bodies_static()
      or due to box flip
    also adjust imagebody = rigid body image flags, due to xcm remap
-   also adjust rgdimage flags of all atoms in bodies for two effects
+   then communicate bodies so other procs will know of changes to body xcm
+   then adjust xcmimage flags of all atoms in bodies via image_shift()
+     for two effects
      (1) change in true image flags due to pbc() call during exchange
      (2) change in imagebody due to xcm remap
-   rgdimage flags are always -1,0,-1 so that body can be unwrapped
+   xcmimage flags are always -1,0,-1 so that body can be unwrapped
      around in-box xcm and stay close to simulation box
-   if don't do this, then a body could end up very far away
-     when unwrapped by true image flags, and set_xv() will
-     compute huge displacements every step to reset coords of 
+   if just inferred unwrapped from atom image flags, 
+     then a body could end up very far away
+     when unwrapped by true image flags
+   then set_xv() will compute huge displacements every step to reset coords of 
      all the body atoms to be back inside the box, ditto for triclinic box flip
      note: so just want to avoid that numeric probem?
 ------------------------------------------------------------------------- */
 
 void FixRigidSmall::pre_neighbor()
 {
-  // acquire ghost bodies via forward comm
-  // also gets new remapflags needed for adjusting atom image flags
-  // reset atom2body for owned atoms
-  // forward comm sets atom2body for ghost atoms
+  for (int ibody = 0; ibody < nlocal_body; ibody++) {
+    Body *b = &body[ibody];
+    domain->remap(b->xcm,b->image);
+  }  
 
   nghost_body = 0;
   commflag = FULL_BODY;
@@ -905,10 +916,6 @@ void FixRigidSmall::pre_neighbor()
   reset_atom2body();
   //check(4);
 
-  for (int ibody = 0; ibody < nlocal_body; ibody++) {
-    Body *b = &body[ibody];
-    domain->remap(b->xcm,b->image);
-  }  
   image_shift();
 }
 
@@ -1654,7 +1661,8 @@ void FixRigidSmall::ring_farthest(int n, char *cbuf)
 /* ----------------------------------------------------------------------
    initialization of rigid body attributes
    called at setup, so body/atom properties can be changed between runs
-   unless reading from infile, in which case only called once
+   unless reading from infile or defined by Molecule class,
+     in which case only called once
    sets extended flags, masstotal, center-of-mass
    sets Cartesian and diagonalized inertia tensor
    sets body image flags, but only on first call
@@ -2180,7 +2188,7 @@ void FixRigidSmall::setup_bodies_static()
    one-time initialization of dynamic rigid body attributes
    vcm and angmom, computed explicitly from constituent particles
    even if wrong for overlapping particles, is OK,
-     since is just setting initial time=0 Vcm and angmom of the body
+     since is just setting initial time=0 vcm and angmom of the body
      which can be estimated value
 ------------------------------------------------------------------------- */
 
diff --git a/src/RIGID/fix_rigid_small.h b/src/RIGID/fix_rigid_small.h
index 06449da275..5dacdbf9ac 100644
--- a/src/RIGID/fix_rigid_small.h
+++ b/src/RIGID/fix_rigid_small.h
@@ -255,7 +255,7 @@ NPT/NPH fix must be defined in input script after all rigid fixes,
 else the rigid fix contribution to the pressure virial is
 incorrect.
 
-W: Cannot count rigid body degrees-of-freedom before bodies are fully initialized
+W: Cannot count rigid body degrees-of-freedom before bodies are fully initialized h
 
 This means the temperature associated with the rigid bodies may be
 incorrect on this timestep.
diff --git a/src/USER-EFF/compute_temp_deform_eff.cpp b/src/USER-EFF/compute_temp_deform_eff.cpp
index 7472b4d230..92ebdb298a 100644
--- a/src/USER-EFF/compute_temp_deform_eff.cpp
+++ b/src/USER-EFF/compute_temp_deform_eff.cpp
@@ -123,6 +123,8 @@ void ComputeTempDeformEff::dof_compute()
 
   dof -= domain->dimension * nelectrons;
 
+  if (dof < 0.0 && natoms > 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
   else tfactor = 0.0;
 }
@@ -174,8 +176,6 @@ double ComputeTempDeformEff::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
-  if (tfactor == 0.0 && atom->natoms != 0) 
-    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }
diff --git a/src/USER-EFF/compute_temp_eff.cpp b/src/USER-EFF/compute_temp_eff.cpp
index 9f1bafdd49..9b24e0a707 100644
--- a/src/USER-EFF/compute_temp_eff.cpp
+++ b/src/USER-EFF/compute_temp_eff.cpp
@@ -87,6 +87,8 @@ void ComputeTempEff::dof_compute()
 
   dof -= domain->dimension * nelectrons;
 
+  if (dof < 0.0 && natoms > 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   if (dof > 0.0) tfactor = force->mvv2e / (dof * force->boltz);
   else tfactor = 0.0;
 }
@@ -120,8 +122,6 @@ double ComputeTempEff::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
-  if (tfactor == 0.0 && atom->natoms != 0) 
-    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }
diff --git a/src/compute_temp.cpp b/src/compute_temp.cpp
index 4ad653b2f9..5a472549ab 100644
--- a/src/compute_temp.cpp
+++ b/src/compute_temp.cpp
@@ -64,6 +64,8 @@ void ComputeTemp::dof_compute()
   double natoms = group->count(igroup);
   dof = domain->dimension * natoms;
   dof -= extra_dof + fix_dof;
+  if (dof < 0.0 && natoms > 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   if (dof > 0.0) tfactor = force->mvv2e / (dof * force->boltz);
   else tfactor = 0.0;
 }
@@ -96,8 +98,6 @@ double ComputeTemp::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
-  if (tfactor == 0.0 && atom->natoms != 0) 
-    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }
diff --git a/src/compute_temp_chunk.cpp b/src/compute_temp_chunk.cpp
index 2d36bdf0b7..afbe02129a 100644
--- a/src/compute_temp_chunk.cpp
+++ b/src/compute_temp_chunk.cpp
@@ -288,6 +288,8 @@ double ComputeTempChunk::compute_scalar()
   MPI_Allreduce(&rcount,&allcount,1,MPI_DOUBLE,MPI_SUM,world);
 
   double dof = nchunk*cdof + adof*allcount;
+  if (dof < 0.0 && allcount > 0.0)
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   double tfactor = 0.0;
   if (dof > 0.0) tfactor = force->mvv2e / (dof * force->boltz);
   scalar *= tfactor;
diff --git a/src/compute_temp_com.cpp b/src/compute_temp_com.cpp
index 8e0db3595d..e9f31dbfe1 100644
--- a/src/compute_temp_com.cpp
+++ b/src/compute_temp_com.cpp
@@ -71,9 +71,10 @@ void ComputeTempCOM::dof_compute()
 {
   adjust_dof_fix();
   double natoms = group->count(igroup);
-  int nper = domain->dimension;
-  dof = nper * natoms;
+  dof = domain->dimension * natoms;
   dof -= extra_dof + fix_dof;
+  if (dof < 0.0 && natoms > 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
   else tfactor = 0.0;
 }
@@ -112,8 +113,6 @@ double ComputeTempCOM::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
-  if (tfactor == 0.0 && atom->natoms != 0) 
-    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }
diff --git a/src/compute_temp_deform.cpp b/src/compute_temp_deform.cpp
index e608ba3cea..7513f6fb1c 100644
--- a/src/compute_temp_deform.cpp
+++ b/src/compute_temp_deform.cpp
@@ -99,6 +99,8 @@ void ComputeTempDeform::dof_compute()
   double natoms = group->count(igroup);
   dof = domain->dimension * natoms;
   dof -= extra_dof + fix_dof;
+  if (dof < 0.0 && natoms > 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
   else tfactor = 0.0;
 }
@@ -148,8 +150,6 @@ double ComputeTempDeform::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
-  if (tfactor == 0.0 && atom->natoms != 0) 
-    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }
diff --git a/src/compute_temp_profile.cpp b/src/compute_temp_profile.cpp
index 2b13dd0927..9f0ff3f31e 100644
--- a/src/compute_temp_profile.cpp
+++ b/src/compute_temp_profile.cpp
@@ -196,9 +196,10 @@ void ComputeTempProfile::dof_compute()
 {
   adjust_dof_fix();
   double natoms = group->count(igroup);
-  int nper = domain->dimension;
-  dof = nper * natoms;
+  dof = domain->dimension * natoms;
   dof -= extra_dof + fix_dof;
+  if (dof < 0.0 && natoms > 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
   else tfactor = 0.0;
 }
@@ -242,8 +243,6 @@ double ComputeTempProfile::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
-  if (tfactor == 0.0 && atom->natoms != 0) 
-    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }
diff --git a/src/compute_temp_ramp.cpp b/src/compute_temp_ramp.cpp
index 76b47a39a2..0c38ed811a 100644
--- a/src/compute_temp_ramp.cpp
+++ b/src/compute_temp_ramp.cpp
@@ -127,9 +127,10 @@ void ComputeTempRamp::dof_compute()
 {
   adjust_dof_fix();
   double natoms = group->count(igroup);
-  int nper = domain->dimension;
-  dof = nper * natoms;
+  dof = domain->dimension * natoms;
   dof -= extra_dof + fix_dof;
+  if (dof < 0.0 && natoms > 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
   else tfactor = 0.0;
 }
@@ -171,8 +172,6 @@ double ComputeTempRamp::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
-  if (tfactor == 0.0 && atom->natoms != 0) 
-    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }
diff --git a/src/compute_temp_sphere.cpp b/src/compute_temp_sphere.cpp
index 70f13d40b0..050a987933 100644
--- a/src/compute_temp_sphere.cpp
+++ b/src/compute_temp_sphere.cpp
@@ -125,6 +125,7 @@ void ComputeTempSphere::dof_compute()
   int count,count_all;
 
   adjust_dof_fix();
+  double natoms = group->count(igroup);
 
   // 6 or 3 dof for extended/point particles for 3d
   // 3 or 2 dof for extended/point particles for 2d
@@ -165,10 +166,7 @@ void ComputeTempSphere::dof_compute()
   // additional adjustments to dof
 
   if (tempbias == 1) {
-    if (mode == ALL) {
-      double natoms = group->count(igroup);
-      dof -= tbias->dof_remove(-1) * natoms;
-    }
+    if (mode == ALL) dof -= tbias->dof_remove(-1) * natoms;
 
   } else if (tempbias == 2) {
     int *mask = atom->mask;
@@ -208,6 +206,8 @@ void ComputeTempSphere::dof_compute()
   }
 
   dof -= extra_dof + fix_dof;
+  if (dof < 0.0 && natoms > 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
   else tfactor = 0.0;
 }
@@ -252,8 +252,6 @@ double ComputeTempSphere::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic || tempbias == 2) dof_compute();
-  if (tfactor == 0.0 && atom->natoms != 0)
-    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }
-- 
GitLab


From e8bd5c5bf9d427d8f33357fca016491393d339f8 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 31 Mar 2015 22:14:54 +0000
Subject: [PATCH 439/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13350
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/CORESHELL/compute_temp_cs.h        | 1 -
 src/USER-EFF/compute_temp_deform_eff.h | 1 -
 src/USER-EFF/compute_temp_eff.h        | 1 -
 3 files changed, 3 deletions(-)

diff --git a/src/CORESHELL/compute_temp_cs.h b/src/CORESHELL/compute_temp_cs.h
index c09edf3c54..eb93e0dc2f 100644
--- a/src/CORESHELL/compute_temp_cs.h
+++ b/src/CORESHELL/compute_temp_cs.h
@@ -50,7 +50,6 @@ class ComputeTempCS : public Compute {
   int maxatom;
   int cgroup,sgroup;
 
-  int fix_dof;
   double tfactor;
   double **vint;
 
diff --git a/src/USER-EFF/compute_temp_deform_eff.h b/src/USER-EFF/compute_temp_deform_eff.h
index 6f2f1f7d51..ef531d024b 100644
--- a/src/USER-EFF/compute_temp_deform_eff.h
+++ b/src/USER-EFF/compute_temp_deform_eff.h
@@ -40,7 +40,6 @@ class ComputeTempDeformEff : public Compute {
   double memory_usage();
 
  protected:
-  int fix_dof;
   double tfactor;
   double vbias[3];    // stored velocity bias for one atom
   double **vbiasall;  // stored velocity bias for all atoms
diff --git a/src/USER-EFF/compute_temp_eff.h b/src/USER-EFF/compute_temp_eff.h
index 54c418d5f0..cb5af36ec1 100644
--- a/src/USER-EFF/compute_temp_eff.h
+++ b/src/USER-EFF/compute_temp_eff.h
@@ -34,7 +34,6 @@ class ComputeTempEff : public Compute {
   void compute_vector();
 
  private:
-  int fix_dof;
   double tfactor;
 
   void dof_compute();
-- 
GitLab


From bb2846578399375a305318923715fbf80b9cbf9c Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 31 Mar 2015 23:50:13 +0000
Subject: [PATCH 440/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13351
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/RIGID/fix_rigid.cpp       |  68 ++++++++++------------
 src/RIGID/fix_rigid.h         |   2 +-
 src/RIGID/fix_rigid_small.cpp | 103 +++++++++++++++++-----------------
 src/RIGID/fix_rigid_small.h   |   2 +-
 src/compute_temp.cpp          |   4 +-
 5 files changed, 86 insertions(+), 93 deletions(-)

diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp
index 30cd1eb1f8..e21a90d27d 100644
--- a/src/RIGID/fix_rigid.cpp
+++ b/src/RIGID/fix_rigid.cpp
@@ -548,12 +548,9 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
   MINUSPI = -MY_PI;
   TWOPI = 2.0*MY_PI;
 
-  // if infile set, only setup rigid bodies once, using info from file
-  // this means users cannot change atom properties like mass between runs
-  // if they do, bodies will not reflect the changes
+  // wait to setup bodies until first init() using current atom properties
 
-  staticflag = 0;
-  if (infile) setup_bodies_static();
+  setupflag = 0;
 
   // print statistics
 
@@ -670,10 +667,17 @@ void FixRigid::init()
     step_respa = ((Respa *) update->integrate)->step;
 
   // setup rigid bodies, using current atom info
-  // allows resetting of atom properties like mass between runs
-  // only do this if not using an infile, else was called in constructor
-
-  if (!infile) setup_bodies_static();
+  // only do initialization once, b/c properties may not be re-computable
+  //   especially if overlapping particles
+  // do not do dynamic init if read body properties from infile
+  //   this is b/c the infile defines the static and dynamic properties
+  //   and may not be computable if contain overlapping particles
+  //   setup_bodies_static() reads infile itself
+
+  if (!setupflag) {
+    setup_bodies_static();
+    if (!infile) setup_bodies_dynamic();
+  }
 
   // temperature scale factor
 
@@ -709,7 +713,6 @@ void FixRigid::setup(int vflag)
   // so angmom_to_omega() and set_v() below will set per-atom vels correctly
   // re-calling it every run allows reset of body/atom velocities between runs
 
-  setup_bodies_dynamic();
 
   // fcm = force on center-of-mass of each rigid body
 
@@ -1085,7 +1088,7 @@ int FixRigid::dof(int tgroup)
 {
   // cannot count DOF correctly unless setup_bodies_static() has been called
 
-  if (!staticflag) {
+  if (!setupflag) {
     if (comm->me == 0) 
       error->warning(FLERR,"Cannot count rigid body degrees-of-freedom "
                      "before bodies are initialized");
@@ -1494,12 +1497,11 @@ void FixRigid::set_v()
 }
 
 /* ----------------------------------------------------------------------
-   initialization of static rigid body attributes
-   called from init() so body/atom properties can be changed between runs
-   unless reading from infile, in which case called once from constructor
+   one-time initialization of static rigid body attributes
    sets extended flags, masstotal, center-of-mass
    sets Cartesian and diagonalized inertia tensor
-   sets body image flags, but only on first call
+   sets body image flags
+   may read some properties from infile
 ------------------------------------------------------------------------- */
 
 void FixRigid::setup_bodies_static()
@@ -1585,14 +1587,12 @@ void FixRigid::setup_bodies_static()
     }
   }
 
-  // first-time setting of body xcmimage flags = true image flags
+  // set body xcmimage flags = true image flags
 
-  if (!staticflag) {
-    imageint *image = atom->image;
-    for (i = 0; i < nlocal; i++)
-      if (body[i] >= 0) xcmimage[i] = image[i];
-      else xcmimage[i] = 0;
-  }
+  imageint *image = atom->image;
+  for (i = 0; i < nlocal; i++)
+    if (body[i] >= 0) xcmimage[i] = image[i];
+    else xcmimage[i] = 0;
 
   // compute masstotal & center-of-mass of each rigid body
   // error if image flag is not 0 in a non-periodic dim
@@ -1662,16 +1662,13 @@ void FixRigid::setup_bodies_static()
     readfile(0,masstotal,xcm,inbody);
   }
 
-  // one-time set of rigid body image flags to default values
-  //   staticflag insures this is only done once, not on successive runs
+  // set rigid body image flags to default values
   // then remap the xcm of each body back into simulation box
-  //   and reset body xcmimage flags via pre_neighbor()
+  //   and reset body and atom xcmimage flags via pre_neighbor()
 
-  if (!staticflag) {
-    for (ibody = 0; ibody < nbody; ibody++)
-      imagebody[ibody] = ((imageint) IMGMAX << IMG2BITS) | 
-        ((imageint) IMGMAX << IMGBITS) | IMGMAX;
-  }
+  for (ibody = 0; ibody < nbody; ibody++)
+    imagebody[ibody] = ((imageint) IMGMAX << IMG2BITS) | 
+      ((imageint) IMGMAX << IMGBITS) | IMGMAX;
 
   pre_neighbor();
 
@@ -2004,19 +2001,12 @@ void FixRigid::setup_bodies_static()
   }
 
   if (infile) memory->destroy(inbody);
-
-  // static properties have now been initialized once
-  // used to prevent re-initialization which would re-read infile
-
-  staticflag = 1;
 }
 
 /* ----------------------------------------------------------------------
-   initialization of dynamic rigid body attributes
+   one-time initialization of dynamic rigid body attributes
    set vcm and angmom, computed explicitly from constituent particles
-   OK if wrong for overlapping particles,
-     since is just setting vcm/angmom at start of run,
-     which can be estimated value
+   not done if body properites read from file, e.g. for overlapping particles
 ------------------------------------------------------------------------- */
 
 void FixRigid::setup_bodies_dynamic()
diff --git a/src/RIGID/fix_rigid.h b/src/RIGID/fix_rigid.h
index 42ad2c4600..31a29bc80d 100644
--- a/src/RIGID/fix_rigid.h
+++ b/src/RIGID/fix_rigid.h
@@ -68,7 +68,7 @@ class FixRigid : public Fix {
 
   char *infile;             // file to read rigid body attributes from
   int rstyle;               // SINGLE,MOLECULE,GROUP
-  int staticflag;           // 1 if static body properties are setup, else 0
+  int setupflag;            // 1 if body properties are setup, else 0
 
   int dimension;            // # of dimensions
   int nbody;                // # of rigid bodies
diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp
index e4cdaaca1c..01e1880517 100644
--- a/src/RIGID/fix_rigid_small.cpp
+++ b/src/RIGID/fix_rigid_small.cpp
@@ -45,9 +45,9 @@ using namespace MathConst;
 
 FixRigidSmall *FixRigidSmall::frsptr;
 
-#define MAXLINE 256
+#define MAXLINE 1024
 #define CHUNK 1024
-#define ATTRIBUTE_PERBODY 11
+#define ATTRIBUTE_PERBODY 17
 
 #define TOLERANCE 1.0e-6
 #define EPSILON 1.0e-7
@@ -178,6 +178,7 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
                    "fix rigid/small does not exist");
       onemols = &atom->molecules[imol];
       nmol = onemols[0]->nset;
+      restart_file = 1;
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"temp") == 0) {
@@ -423,7 +424,9 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
   mass_body = NULL;
   nmax_mass = 0;
 
-  staticflag = 0;
+  // wait to setup bodies until comm stencils are defined
+
+  setupflag = 0;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -507,11 +510,12 @@ void FixRigidSmall::init()
 
 /* ----------------------------------------------------------------------
    setup static/dynamic properties of rigid bodies, using current atom info
-   allows resetting of atom properties like mass between runs
-   only do static initialization must be done once
-     do not do again if using an infile or mol keyword
-     this is b/c the infile and Molecule class define the COM, etc
-       so should not reset those values
+   only do initialization once, b/c properties may not be re-computable
+     especially if overlapping particles or bodies inserted from mol template
+   do not do dynamic init if read body properties from infile
+     this is b/c the infile defines the static and dynamic properties
+     and may not be computable if contain overlapping particles
+     setup_bodies_static() reads infile itself
    cannot do this until now, b/c requires comm->setup() to have setup stencil
    invoke pre_neighbor() to insure body xcmimage flags are reset
      needed if Verlet::setup::pbc() has remapped/migrated atoms for 2nd run
@@ -520,14 +524,10 @@ void FixRigidSmall::init()
 
 void FixRigidSmall::setup_pre_neighbor()
 {
-  if (!staticflag || (!infile && !onemols)) setup_bodies_static();
+  if (!setupflag) setup_bodies_static();
   else pre_neighbor();
-
-  //if (!staticflag || (!infile)) setup_bodies_static();
-  //else pre_neighbor();
-
-  //setup_bodies_dynamic();
-  if (!onemols) setup_bodies_dynamic();
+  if (!setupflag && !infile) setup_bodies_dynamic();
+  setupflag = 1;
 }
 
 /* ----------------------------------------------------------------------
@@ -961,7 +961,7 @@ int FixRigidSmall::dof(int tgroup)
 
   // cannot count DOF correctly unless setup_bodies_static() has been called
 
-  if (!staticflag) {
+  if (!setupflag) {
     if (comm->me == 0) 
       error->warning(FLERR,"Cannot count rigid body degrees-of-freedom "
                      "before bodies are fully initialized");
@@ -1659,13 +1659,11 @@ void FixRigidSmall::ring_farthest(int n, char *cbuf)
 }
 
 /* ----------------------------------------------------------------------
-   initialization of rigid body attributes
-   called at setup, so body/atom properties can be changed between runs
-   unless reading from infile or defined by Molecule class,
-     in which case only called once
+   one-time initialization of rigid body attributes
    sets extended flags, masstotal, center-of-mass
    sets Cartesian and diagonalized inertia tensor
-   sets body image flags, but only on first call
+   sets body image flags
+   may read some properties from infile
 ------------------------------------------------------------------------- */
 
 void FixRigidSmall::setup_bodies_static()
@@ -1764,14 +1762,12 @@ void FixRigidSmall::setup_bodies_static()
     }
   }
 
-  // first-time setting of body xcmimage flags = true image flags
+  // set body xcmimage flags = true image flags
 
-  if (!staticflag) {
-    imageint *image = atom->image;
-    for (i = 0; i < nlocal; i++)
-      if (bodytag[i] >= 0) xcmimage[i] = image[i];
-      else xcmimage[i] = 0;
-  }
+  imageint *image = atom->image;
+  for (i = 0; i < nlocal; i++)
+    if (bodytag[i] >= 0) xcmimage[i] = image[i];
+    else xcmimage[i] = 0;
 
   // acquire ghost bodies via forward comm
   // set atom2body for ghost atoms via forward comm
@@ -1834,16 +1830,13 @@ void FixRigidSmall::setup_bodies_static()
     readfile(0,NULL,inbody);
   }
 
-  // one-time set of rigid body image flags to default values
-  //   staticflag insures this is only done once, not on successive runs
+  // set rigid body image flags to default values
   // then remap the xcm of each body back into simulation box
-  //   and reset body xcmimage flags via pre_neighbor()
+  //   and reset body and atom xcmimage flags via pre_neighbor()
 
-  if (!staticflag) {
-    for (ibody = 0; ibody < nlocal_body; ibody++)
-      body[ibody].image = ((imageint) IMGMAX << IMG2BITS) | 
-        ((imageint) IMGMAX << IMGBITS) | IMGMAX;
-  }
+  for (ibody = 0; ibody < nlocal_body; ibody++)
+    body[ibody].image = ((imageint) IMGMAX << IMG2BITS) | 
+      ((imageint) IMGMAX << IMGBITS) | IMGMAX;
 
   pre_neighbor();
 
@@ -2177,19 +2170,12 @@ void FixRigidSmall::setup_bodies_static()
 
   memory->destroy(itensor);
   if (infile) memory->destroy(inbody);
-
-  // static properties have now been initialized once
-  // used to prevent re-initialization which would re-read infile
-
-  staticflag = 1;
 }
 
 /* ----------------------------------------------------------------------
    one-time initialization of dynamic rigid body attributes
    vcm and angmom, computed explicitly from constituent particles
-   even if wrong for overlapping particles, is OK,
-     since is just setting initial time=0 vcm and angmom of the body
-     which can be estimated value
+   not done if body properites read from file, e.g. for overlapping particles
 ------------------------------------------------------------------------- */
 
 void FixRigidSmall::setup_bodies_dynamic()
@@ -2295,9 +2281,9 @@ void FixRigidSmall::setup_bodies_dynamic()
 
 /* ----------------------------------------------------------------------
    read per rigid body info from user-provided file
-   which = 0 to read total mass and center-of-mass
-   which = 1 to read 6 moments of inertia, store in array
-   flag inbody = 0 for local bodies whose info is read from file
+   which = 0 to read everthing except 6 moments of inertia
+   which = 1 to read just 6 moments of inertia, store in array
+   flag inbody = 0 for local bodies this proc initializes from file
    nlines = # of lines of rigid body info, 0 is OK
    one line = rigid-ID mass xcm ycm zcm ixx iyy izz ixy ixz iyz
    and rigid-ID = mol-ID for fix rigid/small
@@ -2390,6 +2376,12 @@ void FixRigidSmall::readfile(int which, double **array, int *inbody)
         body[m].xcm[0] = atof(values[2]);
         body[m].xcm[1] = atof(values[3]);
         body[m].xcm[2] = atof(values[4]);
+        body[m].vcm[0] = atof(values[11]);
+        body[m].vcm[1] = atof(values[12]);
+        body[m].vcm[2] = atof(values[13]);
+        body[m].angmom[0] = atof(values[14]);
+        body[m].angmom[1] = atof(values[15]);
+        body[m].angmom[2] = atof(values[16]);
       } else {
         array[m][0] = atof(values[5]);
         array[m][1] = atof(values[6]);
@@ -2424,7 +2416,7 @@ void FixRigidSmall::write_restart_file(char *file)
 
   // do not write file if bodies have not yet been intialized
 
-  if (!staticflag) return;
+  if (!setupflag) return;
 
   // proc 0 opens file and writes header
 
@@ -2446,8 +2438,9 @@ void FixRigidSmall::write_restart_file(char *file)
 
   // communication buffer for all my rigid body info
   // max_size = largest buffer needed by any proc
+  // ncol = # of values per line in output file
 
-  int ncol = 11;
+  int ncol = ATTRIBUTE_PERBODY;
   int sendrow = nlocal_body;
   int maxrow;
   MPI_Allreduce(&sendrow,&maxrow,1,MPI_INT,MPI_MAX,world);
@@ -2479,6 +2472,13 @@ void FixRigidSmall::write_restart_file(char *file)
     buf[i][8] = ispace[0][1];
     buf[i][9] = ispace[0][2];
     buf[i][10] = ispace[1][2];
+    buf[i][10] = ispace[1][2];
+    buf[i][11] = body[i].vcm[0];
+    buf[i][12] = body[i].vcm[1];
+    buf[i][13] = body[i].vcm[2];
+    buf[i][14] = body[i].angmom[0];
+    buf[i][15] = body[i].angmom[1];
+    buf[i][16] = body[i].angmom[2];
   }
 
   // write one chunk of rigid body info per proc to file
@@ -2501,10 +2501,13 @@ void FixRigidSmall::write_restart_file(char *file)
 
       for (int i = 0; i < recvrow; i++)
         fprintf(fp,"%d %-1.16e %-1.16e %-1.16e %-1.16e "
+                "%-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e "
                 "%-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e\n",
                 static_cast<int> (buf[i][0]),buf[i][1],
                 buf[i][2],buf[i][3],buf[i][4],
-                buf[i][5],buf[i][6],buf[i][7],buf[i][8],buf[i][9],buf[i][10]);
+                buf[i][5],buf[i][6],buf[i][7],buf[i][8],buf[i][9],buf[i][10],
+                buf[i][11],buf[i][12],buf[i][13],
+                buf[i][14],buf[i][15],buf[i][16]);
     }
     
   } else {
diff --git a/src/RIGID/fix_rigid_small.h b/src/RIGID/fix_rigid_small.h
index 5dacdbf9ac..d1305d813c 100644
--- a/src/RIGID/fix_rigid_small.h
+++ b/src/RIGID/fix_rigid_small.h
@@ -78,7 +78,7 @@ class FixRigidSmall : public Fix {
   double MINUSPI,TWOPI;
 
   char *infile;             // file to read rigid body attributes from
-  int staticflag;           // 1 if static body properties are setup, else 0
+  int setupflag;            // 1 if body properties are setup, else 0
   int commflag;             // various modes of forward/reverse comm
   int nbody;                // total # of rigid bodies
   tagint maxmol;            // max mol-ID
diff --git a/src/compute_temp.cpp b/src/compute_temp.cpp
index 5a472549ab..0e27aa4f5c 100644
--- a/src/compute_temp.cpp
+++ b/src/compute_temp.cpp
@@ -64,8 +64,8 @@ void ComputeTemp::dof_compute()
   double natoms = group->count(igroup);
   dof = domain->dimension * natoms;
   dof -= extra_dof + fix_dof;
-  if (dof < 0.0 && natoms > 0.0) 
-    error->all(FLERR,"Temperature compute degrees of freedom < 0");
+  //if (dof < 0.0 && natoms > 0.0) 
+  //  error->all(FLERR,"Temperature compute degrees of freedom < 0");
   if (dof > 0.0) tfactor = force->mvv2e / (dof * force->boltz);
   else tfactor = 0.0;
 }
-- 
GitLab


From dddce90b0cee3295099278bbafc3ecdace1d2a6c Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 1 Apr 2015 00:21:56 +0000
Subject: [PATCH 441/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13352
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/fix_deposit.html | 28 ++++++++++-------
 doc/fix_deposit.txt  | 26 ++++++++++------
 doc/fix_rigid.html   | 69 ++++++++++++++++++++++--------------------
 doc/fix_rigid.txt    | 71 ++++++++++++++++++++++++--------------------
 doc/group.html       |  4 +--
 doc/group.txt        |  4 +--
 doc/molecule.html    |  8 ++---
 doc/molecule.txt     |  8 ++---
 8 files changed, 123 insertions(+), 95 deletions(-)

diff --git a/doc/fix_deposit.html b/doc/fix_deposit.html
index 4eff588228..93a498194a 100644
--- a/doc/fix_deposit.html
+++ b/doc/fix_deposit.html
@@ -162,8 +162,8 @@ shake</A> command which also appears in your input script.
 <P>Each timestep a particle is inserted, the coordinates for its atoms
 are chosen as follows.  For insertion of individual atoms, the
 "position" referred to in the following description is the coordinate
-of the atom.  For insertion of molecule, the "position<A HREF = "molecule.html"> is the
-geometric center of the molecule; see the (molecule</A> doc
+of the atom.  For insertion of molecule, the "position" is the
+geometric center of the molecule; see the <A HREF = "molecule.html">molecule</A> doc
 page for details.  A random rotation of the molecule around its center
 point is performed, which determines the coordinates all the
 individual atoms.
@@ -183,14 +183,22 @@ particles is less than the <I>delta</I> setting.
 <P>Once a trial x,y,z position has been selected, the insertion is only
 performed if no current atom in the simulation is within a distance R
 of any atom in the new particle, including the effect of periodic
-boundary conditions if applicable.  Note that the default value for R
-is 0.0, which will allow atoms to strongly overlap if you are
-inserting where other atoms are present.  This distance test is
-performed independently for each atom in an inserted molecule, based
-on the randomly rotated configuration of the molecule.  If this test
-fails, a new random position within the insertion volume is chosen and
-another trial is made.  Up to Q attempts are made.  If the particle is
-not successfully inserted, LAMMPS prints a warning message.
+boundary conditions if applicable.  R is defined by the <I>near</I>
+keyword.  Note that the default value for R is 0.0, which will allow
+atoms to strongly overlap if you are inserting where other atoms are
+present.  This distance test is performed independently for each atom
+in an inserted molecule, based on the randomly rotated configuration
+of the molecule.  If this test fails, a new random position within the
+insertion volume is chosen and another trial is made.  Up to Q
+attempts are made.  If the particle is not successfully inserted,
+LAMMPS prints a warning message.
+</P>
+<P>IMPORTANT NOTE: If you are inserting finite size particles or a
+molecule or rigid body consisting of finite-size particles, then you
+should typically set R larger than the distance at which any inserted
+particle may overlap with either a previouly inserted particle or an
+existing particle.  LAMMPS will issue a warning if R is smaller than
+this value, based on the radii of existing and inserted particles.
 </P>
 <P>The <I>rate</I> option moves the insertion volume in the z direction (3d)
 or y direction (2d).  This enables particles to be inserted from a
diff --git a/doc/fix_deposit.txt b/doc/fix_deposit.txt
index 0881bff5f2..ee86cec892 100644
--- a/doc/fix_deposit.txt
+++ b/doc/fix_deposit.txt
@@ -151,7 +151,7 @@ Each timestep a particle is inserted, the coordinates for its atoms
 are chosen as follows.  For insertion of individual atoms, the
 "position" referred to in the following description is the coordinate
 of the atom.  For insertion of molecule, the "position" is the
-geometric center of the molecule; see the (molecule"_molecule.html doc
+geometric center of the molecule; see the "molecule"_molecule.html doc
 page for details.  A random rotation of the molecule around its center
 point is performed, which determines the coordinates all the
 individual atoms.
@@ -171,14 +171,22 @@ particles is less than the {delta} setting.
 Once a trial x,y,z position has been selected, the insertion is only
 performed if no current atom in the simulation is within a distance R
 of any atom in the new particle, including the effect of periodic
-boundary conditions if applicable.  Note that the default value for R
-is 0.0, which will allow atoms to strongly overlap if you are
-inserting where other atoms are present.  This distance test is
-performed independently for each atom in an inserted molecule, based
-on the randomly rotated configuration of the molecule.  If this test
-fails, a new random position within the insertion volume is chosen and
-another trial is made.  Up to Q attempts are made.  If the particle is
-not successfully inserted, LAMMPS prints a warning message.
+boundary conditions if applicable.  R is defined by the {near}
+keyword.  Note that the default value for R is 0.0, which will allow
+atoms to strongly overlap if you are inserting where other atoms are
+present.  This distance test is performed independently for each atom
+in an inserted molecule, based on the randomly rotated configuration
+of the molecule.  If this test fails, a new random position within the
+insertion volume is chosen and another trial is made.  Up to Q
+attempts are made.  If the particle is not successfully inserted,
+LAMMPS prints a warning message.
+
+IMPORTANT NOTE: If you are inserting finite size particles or a
+molecule or rigid body consisting of finite-size particles, then you
+should typically set R larger than the distance at which any inserted
+particle may overlap with either a previouly inserted particle or an
+existing particle.  LAMMPS will issue a warning if R is smaller than
+this value, based on the radii of existing and inserted particles.
 
 The {rate} option moves the insertion volume in the z direction (3d)
 or y direction (2d).  This enables particles to be inserted from a
diff --git a/doc/fix_rigid.html b/doc/fix_rigid.html
index 33b34c9673..8bb512edbe 100644
--- a/doc/fix_rigid.html
+++ b/doc/fix_rigid.html
@@ -129,7 +129,7 @@ ensemble, as described below.
 rigid/small.  The NVE/NVT/NPT/NHT versions belong to one of the two
 variants, as their style names indicate.  
 </P>
-<P>IMPORTANT NOTE: Not all of the bodystyle options and keyword/value
+<P>IMPORTANT NOTE: Not all of the <I>bodystyle</I> options and keyword/value
 options are available for both the <I>rigid</I> and <I>rigid/small</I> variants.
 See details below.
 </P>
@@ -183,6 +183,8 @@ command), setting the force on them to 0.0 (via the <A HREF = "fix_setforce.html
 setforce</A> command), and integrating them as usual
 (e.g. via the <A HREF = "fix_nve.html">fix nve</A> command).
 </P>
+<P>NOTE: edit this
+</P>
 <P>IMPORTANT NOTE: The aggregate properties of each rigid body are
 calculated at the start of each simulation run.  These include its
 center of mass, moments of inertia, and net velocity and angular
@@ -201,9 +203,9 @@ via several options.
 </P>
 <P>IMPORTANT NOTE: With fix rigid/small, which requires bodystyle
 <I>molecule</I>, you can define a system that has no rigid bodies
-initially.  This is useful when you are adding rigid bodies on-the-fly
-via commands such as <A HREF = "fix_deposit.html">fix deposit</A> or <A HREF = "fix_pour.html">fix
-pour</A>.
+initially.  This is useful when you are using the <I>mol</I> keyword in
+conjunction with another fix that is adding rigid bodies on-the-fly,
+such as <A HREF = "fix_deposit.html">fix deposit</A> or <A HREF = "fix_pour.html">fix pour</A>.
 </P>
 <P>For bodystyle <I>single</I> the entire fix group of atoms is treated as one
 rigid body.  This option is only allowed for fix rigid and its
@@ -471,17 +473,25 @@ associated with the fix rigid commands.
 </P>
 <HR>
 
-<P>The <I>mol</I> keyword can only be used with fix rigid/small.  It should be
+<P>The <I>mol</I> keyword can only be used with fix rigid/small.  It must be
 used when other commands, such as <A HREF = "fix_deposit.html">fix deposit</A> or
 <A HREF = "fix_pour.html">fix pour</A>, add rigid bodies on-the-fly during a
 simulation.  You specify a <I>template-ID</I> previously defined using the
 <A HREF = "molecule.html">molecule</A> command, which reads a file that defines the
-molecule.  You must use the same <I>template-ID</I> that the command adding
-rigid bodies uses.  The coordinates, atom types, atom diameters,
-center-of-mass, and moments of inertia can be specified in the
-molecule file.  See the <A HREF = "molecule.html">molecule</A> command for details.
-The only settings required to be in this file are the coordinates and
-types of atoms in the molecule.
+molecule.  You must use the same <I>template-ID</I> that the other fix
+which is adding rigid bodies uses.  The coordinates, atom types, atom
+diameters, center-of-mass, and moments of inertia can be specified in
+the molecule file.  See the <A HREF = "molecule.html">molecule</A> command for
+details.  The only settings required to be in this file are the
+coordinates and types of atoms in the molecule, in which case the
+molecule command calculates the other quantities itself.
+</P>
+<P>Note that these other fixes create new rigid bodies, in addition to
+those defined initially by this fix via the <I>bodystyle</I> setting.
+</P>
+<P>Also note that when using the <I>mol</I> keyword, extra restart information
+about all rigid bodies is written out whenever a restart file is
+written out.  See the IMPORTANT NOTE in the next section for details.
 </P>
 <HR>
 
@@ -505,6 +515,8 @@ comment lines starting with "#" which are ignored.  The first
 non-blank, non-comment line should list N = the number of lines to
 follow.  The N successive lines contain the following information:
 </P>
+<P>NOTE: edit this
+</P>
 <PRE>ID1 masstotal xcm ycm zcm ixx iyy izz ixy ixz iyz
 ID2 masstotal xcm ycm zcm ixx iyy izz ixy ixz iyz
 ...
@@ -528,26 +540,16 @@ the simulation box XYZ axes, not with respect to the prinicpal axes of
 the rigid body itself.  LAMMPS performs the latter calculation
 internally.
 </P>
-<P>IMPORTANT NOTE: If you use the <I>infile</I> keyword and write restart
-files during a simulation, then each time a restart file is written,
-the fix also write an auxiliary restart file with the name
+<P>IMPORTANT NOTE: If you use the <I>infile</I> or <I>mol</I> keywords and write
+restart files during a simulation, then each time a restart file is
+written, the fix also write an auxiliary restart file with the name
 rfile.rigid, where "rfile" is the name of the restart file,
 e.g. tmp.restart.10000 and tmp.restart.10000.rigid.  This auxiliary
-file is in the same format described above and contains info on the
-current center-of-mass and 6 moments of inertia.  Thus it can be used
-in a new input script that restarts the run and re-specifies a rigid
-fix using an <I>infile</I> keyword and the appropriate filename.  Note that
-the auxiliary file will contain one line for every rigid body, even if
-the original file only listed a subset of the rigid bodies.
-</P>
-<P>IMPORTANT NOTE: If you are using fix rigid/small and defining a system
-that has no rigid bodies initially, because they will be added
-on-the-fly by commands such as <A HREF = "fix_deposit.html">fix deposit</A> or <A HREF = "fix_pour.html">fix
-pour</A>, you may still wish to use the <I>infile</I> keyword.
-This is so that restart files written during the simulation will
-output an auxiliary restart file as described above with information
-on the new rigid bodies.  In this case the initial <I>infile</I> file
-should use N = 0.
+file is in the same format described above.  Thus it can be used in a
+new input script that restarts the run and re-specifies a rigid fix
+using an <I>infile</I> keyword and the appropriate filename.  Note that the
+auxiliary file will contain one line for every rigid body, even if the
+original file only listed a subset of the rigid bodies.
 </P>
 <HR>
 
@@ -656,9 +658,12 @@ more instructions on how to use the accelerated styles effectively.
 <P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
 </P>
 <P>No information about the <I>rigid</I> and <I>rigid/small</I> and <I>rigid/nve</I>
-fixes are written to <A HREF = "restart.html">binary restart files</A>.  For style
-<I>rigid/nvt</I> the state of the Nose/Hoover thermostat is written to
-<A HREF = "restart.html">binary restart files</A>.  See the
+fixes are written to <A HREF = "restart.html">binary restart files</A>.  The
+exception is if the <I>infile</I> or <I>mol</I> keyword is used, in which case
+an auxiliary file is written out with rigid body information each time
+a restart file is written, as explained above for the <I>infile</I>
+keyword.  For style <I>rigid/nvt</I> the state of the Nose/Hoover
+thermostat is written to <A HREF = "restart.html">binary restart files</A>.  See the
 <A HREF = "read_restart.html">read_restart</A> command for info on how to re-specify
 a fix in an input script that reads a restart file, so that the
 operation of the fix continues in an uninterrupted fashion.
diff --git a/doc/fix_rigid.txt b/doc/fix_rigid.txt
index 1530245211..277e4105e8 100644
--- a/doc/fix_rigid.txt
+++ b/doc/fix_rigid.txt
@@ -111,7 +111,7 @@ There are two main variants of this fix, fix rigid and fix
 rigid/small.  The NVE/NVT/NPT/NHT versions belong to one of the two
 variants, as their style names indicate.  
 
-IMPORTANT NOTE: Not all of the bodystyle options and keyword/value
+IMPORTANT NOTE: Not all of the {bodystyle} options and keyword/value
 options are available for both the {rigid} and {rigid/small} variants.
 See details below.
 
@@ -165,6 +165,10 @@ command), setting the force on them to 0.0 (via the "fix
 setforce"_fix_setforce.html command), and integrating them as usual
 (e.g. via the "fix nve"_fix_nve.html command).
 
+
+NOTE: edit this
+
+
 IMPORTANT NOTE: The aggregate properties of each rigid body are
 calculated at the start of each simulation run.  These include its
 center of mass, moments of inertia, and net velocity and angular
@@ -183,9 +187,9 @@ via several options.
 
 IMPORTANT NOTE: With fix rigid/small, which requires bodystyle
 {molecule}, you can define a system that has no rigid bodies
-initially.  This is useful when you are adding rigid bodies on-the-fly
-via commands such as "fix deposit"_fix_deposit.html or "fix
-pour"_fix_pour.html.
+initially.  This is useful when you are using the {mol} keyword in
+conjunction with another fix that is adding rigid bodies on-the-fly,
+such as "fix deposit"_fix_deposit.html or "fix pour"_fix_pour.html.
 
 For bodystyle {single} the entire fix group of atoms is treated as one
 rigid body.  This option is only allowed for fix rigid and its
@@ -453,17 +457,25 @@ associated with the fix rigid commands.
 
 :line
 
-The {mol} keyword can only be used with fix rigid/small.  It should be
+The {mol} keyword can only be used with fix rigid/small.  It must be
 used when other commands, such as "fix deposit"_fix_deposit.html or
 "fix pour"_fix_pour.html, add rigid bodies on-the-fly during a
 simulation.  You specify a {template-ID} previously defined using the
 "molecule"_molecule.html command, which reads a file that defines the
-molecule.  You must use the same {template-ID} that the command adding
-rigid bodies uses.  The coordinates, atom types, atom diameters,
-center-of-mass, and moments of inertia can be specified in the
-molecule file.  See the "molecule"_molecule.html command for details.
-The only settings required to be in this file are the coordinates and
-types of atoms in the molecule.
+molecule.  You must use the same {template-ID} that the other fix
+which is adding rigid bodies uses.  The coordinates, atom types, atom
+diameters, center-of-mass, and moments of inertia can be specified in
+the molecule file.  See the "molecule"_molecule.html command for
+details.  The only settings required to be in this file are the
+coordinates and types of atoms in the molecule, in which case the
+molecule command calculates the other quantities itself.
+
+Note that these other fixes create new rigid bodies, in addition to
+those defined initially by this fix via the {bodystyle} setting.
+
+Also note that when using the {mol} keyword, extra restart information
+about all rigid bodies is written out whenever a restart file is
+written out.  See the IMPORTANT NOTE in the next section for details.
 
 :line
 
@@ -487,6 +499,8 @@ comment lines starting with "#" which are ignored.  The first
 non-blank, non-comment line should list N = the number of lines to
 follow.  The N successive lines contain the following information:
 
+NOTE: edit this
+
 ID1 masstotal xcm ycm zcm ixx iyy izz ixy ixz iyz
 ID2 masstotal xcm ycm zcm ixx iyy izz ixy ixz iyz
 ...
@@ -510,26 +524,16 @@ the simulation box XYZ axes, not with respect to the prinicpal axes of
 the rigid body itself.  LAMMPS performs the latter calculation
 internally.
 
-IMPORTANT NOTE: If you use the {infile} keyword and write restart
-files during a simulation, then each time a restart file is written,
-the fix also write an auxiliary restart file with the name
+IMPORTANT NOTE: If you use the {infile} or {mol} keywords and write
+restart files during a simulation, then each time a restart file is
+written, the fix also write an auxiliary restart file with the name
 rfile.rigid, where "rfile" is the name of the restart file,
 e.g. tmp.restart.10000 and tmp.restart.10000.rigid.  This auxiliary
-file is in the same format described above and contains info on the
-current center-of-mass and 6 moments of inertia.  Thus it can be used
-in a new input script that restarts the run and re-specifies a rigid
-fix using an {infile} keyword and the appropriate filename.  Note that
-the auxiliary file will contain one line for every rigid body, even if
-the original file only listed a subset of the rigid bodies.
-
-IMPORTANT NOTE: If you are using fix rigid/small and defining a system
-that has no rigid bodies initially, because they will be added
-on-the-fly by commands such as "fix deposit"_fix_deposit.html or "fix
-pour"_fix_pour.html, you may still wish to use the {infile} keyword.
-This is so that restart files written during the simulation will
-output an auxiliary restart file as described above with information
-on the new rigid bodies.  In this case the initial {infile} file
-should use N = 0.
+file is in the same format described above.  Thus it can be used in a
+new input script that restarts the run and re-specifies a rigid fix
+using an {infile} keyword and the appropriate filename.  Note that the
+auxiliary file will contain one line for every rigid body, even if the
+original file only listed a subset of the rigid bodies.
 
 :line
 
@@ -638,9 +642,12 @@ more instructions on how to use the accelerated styles effectively.
 [Restart, fix_modify, output, run start/stop, minimize info:]
 
 No information about the {rigid} and {rigid/small} and {rigid/nve}
-fixes are written to "binary restart files"_restart.html.  For style
-{rigid/nvt} the state of the Nose/Hoover thermostat is written to
-"binary restart files"_restart.html.  See the
+fixes are written to "binary restart files"_restart.html.  The
+exception is if the {infile} or {mol} keyword is used, in which case
+an auxiliary file is written out with rigid body information each time
+a restart file is written, as explained above for the {infile}
+keyword.  For style {rigid/nvt} the state of the Nose/Hoover
+thermostat is written to "binary restart files"_restart.html.  See the
 "read_restart"_read_restart.html command for info on how to re-specify
 a fix in an input script that reads a restart file, so that the
 operation of the fix continues in an uninterrupted fashion.
diff --git a/doc/group.html b/doc/group.html
index 6f1b149f70..c2fca7b398 100644
--- a/doc/group.html
+++ b/doc/group.html
@@ -254,9 +254,9 @@ variable        rad equal 18-(step/v_nsteps)*(18-5)
 region          ss sphere 20 20 0 v_rad
 group           mobile dynamic all region ss
 fix             1 mobile nve
-run             $<I>nsteps</I>
+run             ${nsteps}
 group           mobile static
-run	        $<I>nsteps</I> 
+run	        ${nsteps} 
 </PRE>
 <P>IMPORTANT NOTE: All fixes and computes take a group ID as an argument,
 but they do not all allow for use of a dynamic group.  If you get an
diff --git a/doc/group.txt b/doc/group.txt
index fd5d6a2a77..5619698e5c 100644
--- a/doc/group.txt
+++ b/doc/group.txt
@@ -250,9 +250,9 @@ variable        rad equal 18-(step/v_nsteps)*(18-5)
 region          ss sphere 20 20 0 v_rad
 group           mobile dynamic all region ss
 fix             1 mobile nve
-run             ${nsteps}
+run             $\{nsteps\}
 group           mobile static
-run	        ${nsteps} :pre
+run	        $\{nsteps\} :pre
 
 IMPORTANT NOTE: All fixes and computes take a group ID as an argument,
 but they do not all allow for use of a dynamic group.  If you get an
diff --git a/doc/molecule.html b/doc/molecule.html
index 46c1cf3469..84b5db8633 100644
--- a/doc/molecule.html
+++ b/doc/molecule.html
@@ -1,5 +1,5 @@
 <HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+<CENTER><<A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
 </CENTER>
 
 
@@ -97,9 +97,9 @@ appear if the value(s) are different than the default.
 </UL>
 <P>For <I>mass</I>, <I>com</I>, and <I>inertia</I>, the default is for LAMMPS to
 calculate this quantity itself if needed, assuming the molecules
-consists of a set of point particles.  You typically only need to
-specify these values for a rigid body consisting of overlapping
-finite-size particles.
+consists of a set of point particles.  You only need to specify these
+values for a rigid body consisting of finite-size particles,
+especially if they are overlapping.
 </P>
 <P>The mass and center-of-mass coordinates (Xc,Yc,Zc) are
 self-explanatory.  The 6 moments of inertia (ixx,iyy,izz,ixy,ixz,iyz)
diff --git a/doc/molecule.txt b/doc/molecule.txt
index f437222851..9d029bfc4d 100644
--- a/doc/molecule.txt
+++ b/doc/molecule.txt
@@ -1,4 +1,4 @@
-"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+<"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
 
 :link(lws,http://lammps.sandia.gov)
 :link(ld,Manual.html)
@@ -94,9 +94,9 @@ Ixx Iyy Izz Ixy Ixz Iyz {inertia} = 6 components of inertia tensor of molecule :
 
 For {mass}, {com}, and {inertia}, the default is for LAMMPS to
 calculate this quantity itself if needed, assuming the molecules
-consists of a set of point particles.  You typically only need to
-specify these values for a rigid body consisting of overlapping
-finite-size particles.
+consists of a set of point particles.  You only need to specify these
+values for a rigid body consisting of finite-size particles,
+especially if they are overlapping.
 
 The mass and center-of-mass coordinates (Xc,Yc,Zc) are
 self-explanatory.  The 6 moments of inertia (ixx,iyy,izz,ixy,ixz,iyz)
-- 
GitLab


From d497d65930844de345e1104b30b21541307a989d Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 1 Apr 2015 14:41:30 +0000
Subject: [PATCH 442/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13353
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-MISC/compute_temp_rotate.cpp | 8 ++++----
 src/compute.h                         | 1 +
 src/compute_temp.cpp                  | 8 ++++----
 src/compute_temp_chunk.cpp            | 4 ++--
 src/compute_temp_com.cpp              | 8 ++++----
 src/compute_temp_deform.cpp           | 8 ++++----
 src/compute_temp_partial.cpp          | 6 +++---
 src/compute_temp_profile.cpp          | 8 ++++----
 src/compute_temp_ramp.cpp             | 8 ++++----
 src/compute_temp_region.cpp           | 2 ++
 src/compute_temp_sphere.cpp           | 8 ++++----
 11 files changed, 36 insertions(+), 33 deletions(-)

diff --git a/src/USER-MISC/compute_temp_rotate.cpp b/src/USER-MISC/compute_temp_rotate.cpp
index 04e04a7520..02cc87c4b9 100644
--- a/src/USER-MISC/compute_temp_rotate.cpp
+++ b/src/USER-MISC/compute_temp_rotate.cpp
@@ -78,11 +78,9 @@ void ComputeTempRotate::setup()
 void ComputeTempRotate::dof_compute()
 {
   adjust_dof_fix();
-  double natoms = group->count(igroup);
-  dof = domain->dimension * natoms;
+  natoms_temp = group->count(igroup);
+  dof = domain->dimension * natoms_temp;
   dof -= extra_dof + fix_dof;
-  if (dof < 0.0 && natoms > 0.0) 
-    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
   else tfactor = 0.0;
 }
@@ -144,6 +142,8 @@ double ComputeTempRotate::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
+  if (dof < 0.0 && natoms_temp > 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }
diff --git a/src/compute.h b/src/compute.h
index ce0e7dc9e8..ba3835a34d 100644
--- a/src/compute.h
+++ b/src/compute.h
@@ -137,6 +137,7 @@ class Compute : protected Pointers {
  protected:
   int instance_me;             // which Compute class instantiation I am
 
+  double natoms_temp;          // # of atoms used for temperature calculation
   int extra_dof;               // extra DOF for temperature computes
   int fix_dof;                 // DOF due to fixes
   int dynamic;                 // recount atoms for temperature computes
diff --git a/src/compute_temp.cpp b/src/compute_temp.cpp
index 0e27aa4f5c..4a830d96af 100644
--- a/src/compute_temp.cpp
+++ b/src/compute_temp.cpp
@@ -61,11 +61,9 @@ void ComputeTemp::setup()
 void ComputeTemp::dof_compute()
 {
   adjust_dof_fix();
-  double natoms = group->count(igroup);
-  dof = domain->dimension * natoms;
+  natoms_temp = group->count(igroup);
+  dof = domain->dimension * natoms_temp;
   dof -= extra_dof + fix_dof;
-  //if (dof < 0.0 && natoms > 0.0) 
-  //  error->all(FLERR,"Temperature compute degrees of freedom < 0");
   if (dof > 0.0) tfactor = force->mvv2e / (dof * force->boltz);
   else tfactor = 0.0;
 }
@@ -98,6 +96,8 @@ double ComputeTemp::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
+  if (dof < 0.0 && natoms_temp > 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }
diff --git a/src/compute_temp_chunk.cpp b/src/compute_temp_chunk.cpp
index afbe02129a..6713fcef85 100644
--- a/src/compute_temp_chunk.cpp
+++ b/src/compute_temp_chunk.cpp
@@ -288,10 +288,10 @@ double ComputeTempChunk::compute_scalar()
   MPI_Allreduce(&rcount,&allcount,1,MPI_DOUBLE,MPI_SUM,world);
 
   double dof = nchunk*cdof + adof*allcount;
-  if (dof < 0.0 && allcount > 0.0)
-    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   double tfactor = 0.0;
   if (dof > 0.0) tfactor = force->mvv2e / (dof * force->boltz);
+  if (dof < 0.0 && allcount > 0.0)
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }
diff --git a/src/compute_temp_com.cpp b/src/compute_temp_com.cpp
index e9f31dbfe1..9e734299af 100644
--- a/src/compute_temp_com.cpp
+++ b/src/compute_temp_com.cpp
@@ -70,11 +70,9 @@ void ComputeTempCOM::setup()
 void ComputeTempCOM::dof_compute()
 {
   adjust_dof_fix();
-  double natoms = group->count(igroup);
-  dof = domain->dimension * natoms;
+  natoms_temp = group->count(igroup);
+  dof = domain->dimension * natoms_temp;
   dof -= extra_dof + fix_dof;
-  if (dof < 0.0 && natoms > 0.0) 
-    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
   else tfactor = 0.0;
 }
@@ -113,6 +111,8 @@ double ComputeTempCOM::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
+  if (dof < 0.0 && natoms_temp > 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }
diff --git a/src/compute_temp_deform.cpp b/src/compute_temp_deform.cpp
index 7513f6fb1c..0035cbf4df 100644
--- a/src/compute_temp_deform.cpp
+++ b/src/compute_temp_deform.cpp
@@ -96,11 +96,9 @@ void ComputeTempDeform::setup()
 void ComputeTempDeform::dof_compute()
 {
   adjust_dof_fix();
-  double natoms = group->count(igroup);
-  dof = domain->dimension * natoms;
+  natoms_temp = group->count(igroup);
+  dof = domain->dimension * natoms_temp;
   dof -= extra_dof + fix_dof;
-  if (dof < 0.0 && natoms > 0.0) 
-    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
   else tfactor = 0.0;
 }
@@ -150,6 +148,8 @@ double ComputeTempDeform::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
+  if (dof < 0.0 && natoms_temp > 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }
diff --git a/src/compute_temp_partial.cpp b/src/compute_temp_partial.cpp
index 29525d3e80..f00a44f942 100644
--- a/src/compute_temp_partial.cpp
+++ b/src/compute_temp_partial.cpp
@@ -74,9 +74,9 @@ void ComputeTempPartial::setup()
 void ComputeTempPartial::dof_compute()
 {
   adjust_dof_fix();
-  double natoms = group->count(igroup);
+  natoms_temp = group->count(igroup);
   int nper = xflag+yflag+zflag;
-  dof = nper * natoms;
+  dof = nper * natoms_temp;
   dof -= (1.0*nper/domain->dimension)*fix_dof + extra_dof;
   if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
   else tfactor = 0.0;
@@ -119,7 +119,7 @@ double ComputeTempPartial::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
-  if (tfactor == 0.0 && atom->natoms != 0) 
+  if (dof < 0.0 && natoms_temp > 0.0) 
     error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
diff --git a/src/compute_temp_profile.cpp b/src/compute_temp_profile.cpp
index 9f0ff3f31e..828c5c67a2 100644
--- a/src/compute_temp_profile.cpp
+++ b/src/compute_temp_profile.cpp
@@ -195,11 +195,9 @@ void ComputeTempProfile::setup()
 void ComputeTempProfile::dof_compute()
 {
   adjust_dof_fix();
-  double natoms = group->count(igroup);
-  dof = domain->dimension * natoms;
+  natoms_temp = group->count(igroup);
+  dof = domain->dimension * natoms_temp;
   dof -= extra_dof + fix_dof;
-  if (dof < 0.0 && natoms > 0.0) 
-    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
   else tfactor = 0.0;
 }
@@ -243,6 +241,8 @@ double ComputeTempProfile::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
+  if (dof < 0.0 && natoms_temp > 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }
diff --git a/src/compute_temp_ramp.cpp b/src/compute_temp_ramp.cpp
index 0c38ed811a..a922cded8c 100644
--- a/src/compute_temp_ramp.cpp
+++ b/src/compute_temp_ramp.cpp
@@ -126,11 +126,9 @@ void ComputeTempRamp::setup()
 void ComputeTempRamp::dof_compute()
 {
   adjust_dof_fix();
-  double natoms = group->count(igroup);
-  dof = domain->dimension * natoms;
+  natoms_temp = group->count(igroup);
+  dof = domain->dimension * natoms_temp;
   dof -= extra_dof + fix_dof;
-  if (dof < 0.0 && natoms > 0.0) 
-    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
   else tfactor = 0.0;
 }
@@ -172,6 +170,8 @@ double ComputeTempRamp::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
+  if (dof < 0.0 && natoms_temp > 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }
diff --git a/src/compute_temp_region.cpp b/src/compute_temp_region.cpp
index a90f7aefe2..e746ea1fc1 100644
--- a/src/compute_temp_region.cpp
+++ b/src/compute_temp_region.cpp
@@ -136,6 +136,8 @@ double ComputeTempRegion::compute_scalar()
   tarray[1] = t;
   MPI_Allreduce(tarray,tarray_all,2,MPI_DOUBLE,MPI_SUM,world);
   dof = domain->dimension * tarray_all[0] - extra_dof;
+  if (dof < 0.0 && tarray_all[0] > 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   if (dof > 0) scalar = force->mvv2e * tarray_all[1] / (dof * force->boltz);
   else scalar = 0.0;
   return scalar;
diff --git a/src/compute_temp_sphere.cpp b/src/compute_temp_sphere.cpp
index 050a987933..001a7c2de4 100644
--- a/src/compute_temp_sphere.cpp
+++ b/src/compute_temp_sphere.cpp
@@ -125,7 +125,7 @@ void ComputeTempSphere::dof_compute()
   int count,count_all;
 
   adjust_dof_fix();
-  double natoms = group->count(igroup);
+  natoms_temp = group->count(igroup);
 
   // 6 or 3 dof for extended/point particles for 3d
   // 3 or 2 dof for extended/point particles for 2d
@@ -166,7 +166,7 @@ void ComputeTempSphere::dof_compute()
   // additional adjustments to dof
 
   if (tempbias == 1) {
-    if (mode == ALL) dof -= tbias->dof_remove(-1) * natoms;
+    if (mode == ALL) dof -= tbias->dof_remove(-1) * natoms_temp;
 
   } else if (tempbias == 2) {
     int *mask = atom->mask;
@@ -206,8 +206,6 @@ void ComputeTempSphere::dof_compute()
   }
 
   dof -= extra_dof + fix_dof;
-  if (dof < 0.0 && natoms > 0.0) 
-    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
   else tfactor = 0.0;
 }
@@ -252,6 +250,8 @@ double ComputeTempSphere::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic || tempbias == 2) dof_compute();
+  if (dof < 0.0 && natoms_temp > 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }
-- 
GitLab


From dc53071b60e60b10ffc8a92431d3cf12be6bb51c Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 1 Apr 2015 14:41:46 +0000
Subject: [PATCH 443/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13354
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/ASPHERE/compute_temp_asphere.cpp     | 10 +++++-----
 src/CORESHELL/compute_temp_cs.cpp        |  8 ++++----
 src/USER-EFF/compute_temp_deform_eff.cpp |  8 ++++----
 src/USER-EFF/compute_temp_eff.cpp        |  8 ++++----
 src/USER-EFF/compute_temp_region_eff.cpp |  4 +++-
 5 files changed, 20 insertions(+), 18 deletions(-)

diff --git a/src/ASPHERE/compute_temp_asphere.cpp b/src/ASPHERE/compute_temp_asphere.cpp
index 48b443f049..0f2fea0356 100755
--- a/src/ASPHERE/compute_temp_asphere.cpp
+++ b/src/ASPHERE/compute_temp_asphere.cpp
@@ -147,7 +147,7 @@ void ComputeTempAsphere::dof_compute()
   // assume full rotation of extended particles
   // user should correct this via compute_modify if needed
 
-  double natoms = group->count(igroup);
+  natoms_temp = group->count(igroup);
   int nper;
   if (domain->dimension == 3) {
     if (mode == ALL) nper = 6;
@@ -156,12 +156,12 @@ void ComputeTempAsphere::dof_compute()
     if (mode == ALL) nper = 3;
     else nper = 1;
   }
-  dof = nper*natoms;
+  dof = nper*natoms_temp;
 
   // additional adjustments to dof
 
   if (tempbias == 1) {
-    if (mode == ALL) dof -= tbias->dof_remove(-1) * natoms;
+    if (mode == ALL) dof -= tbias->dof_remove(-1) * natoms_temp;
 
   } else if (tempbias == 2) {
     int *mask = atom->mask;
@@ -179,8 +179,6 @@ void ComputeTempAsphere::dof_compute()
   }
 
   dof -= extra_dof + fix_dof;
-  if (dof < 0.0 && natoms > 0.0) 
-    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
   else tfactor = 0.0;
 }
@@ -269,6 +267,8 @@ double ComputeTempAsphere::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic || tempbias == 2) dof_compute();
+  if (dof < 0.0 && natoms_temp > 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }
diff --git a/src/CORESHELL/compute_temp_cs.cpp b/src/CORESHELL/compute_temp_cs.cpp
index 807a132e94..cd577291f1 100644
--- a/src/CORESHELL/compute_temp_cs.cpp
+++ b/src/CORESHELL/compute_temp_cs.cpp
@@ -210,12 +210,10 @@ void ComputeTempCS::dof_compute()
 {
   adjust_dof_fix();
   int nper = domain->dimension;
-  double natoms = group->count(igroup);
-  dof = nper * natoms;
+  natoms_temp = group->count(igroup);
+  dof = nper * natoms_temp;
   dof -= nper * nshells;
   dof -= extra_dof + fix_dof;
-  if (dof < 0.0 && natoms > 0.0) 
-    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
   else tfactor = 0.0;
 }
@@ -258,6 +256,8 @@ double ComputeTempCS::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
+  if (dof < 0.0 && natoms_temp > 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }
diff --git a/src/USER-EFF/compute_temp_deform_eff.cpp b/src/USER-EFF/compute_temp_deform_eff.cpp
index 92ebdb298a..8ff1d6f768 100644
--- a/src/USER-EFF/compute_temp_deform_eff.cpp
+++ b/src/USER-EFF/compute_temp_deform_eff.cpp
@@ -101,8 +101,8 @@ void ComputeTempDeformEff::setup()
 void ComputeTempDeformEff::dof_compute()
 {
   adjust_dof_fix();
-  double natoms = group->count(igroup);
-  dof = domain->dimension * natoms;
+  natoms_temp = group->count(igroup);
+  dof = domain->dimension * natoms_temp;
   dof -= extra_dof + fix_dof;
 
   // just include nuclear dof
@@ -123,8 +123,6 @@ void ComputeTempDeformEff::dof_compute()
 
   dof -= domain->dimension * nelectrons;
 
-  if (dof < 0.0 && natoms > 0.0) 
-    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
   else tfactor = 0.0;
 }
@@ -176,6 +174,8 @@ double ComputeTempDeformEff::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
+  if (dof < 0.0 && natoms_temp > 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }
diff --git a/src/USER-EFF/compute_temp_eff.cpp b/src/USER-EFF/compute_temp_eff.cpp
index 9b24e0a707..2b4e507091 100644
--- a/src/USER-EFF/compute_temp_eff.cpp
+++ b/src/USER-EFF/compute_temp_eff.cpp
@@ -67,8 +67,8 @@ void ComputeTempEff::setup()
 void ComputeTempEff::dof_compute()
 {
   adjust_dof_fix();
-  double natoms = group->count(igroup);
-  dof = domain->dimension * natoms;
+  natoms_temp = group->count(igroup);
+  dof = domain->dimension * natoms_temp;
   dof -= extra_dof + fix_dof;
 
   int *spin = atom->spin;
@@ -87,8 +87,6 @@ void ComputeTempEff::dof_compute()
 
   dof -= domain->dimension * nelectrons;
 
-  if (dof < 0.0 && natoms > 0.0) 
-    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   if (dof > 0.0) tfactor = force->mvv2e / (dof * force->boltz);
   else tfactor = 0.0;
 }
@@ -122,6 +120,8 @@ double ComputeTempEff::compute_scalar()
 
   MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
   if (dynamic) dof_compute();
+  if (dof < 0.0 && natoms_temp > 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
   scalar *= tfactor;
   return scalar;
 }
diff --git a/src/USER-EFF/compute_temp_region_eff.cpp b/src/USER-EFF/compute_temp_region_eff.cpp
index d2517d8791..3c762e5d7b 100644
--- a/src/USER-EFF/compute_temp_region_eff.cpp
+++ b/src/USER-EFF/compute_temp_region_eff.cpp
@@ -148,6 +148,8 @@ double ComputeTempRegionEff::compute_scalar()
   tarray[1] = t;
   MPI_Allreduce(tarray,tarray_all,2,MPI_DOUBLE,MPI_SUM,world);
   dof = domain->dimension * tarray_all[0] - extra_dof;
+  if (dof < 0.0 && tarray_all[0] > 0.0) 
+    error->all(FLERR,"Temperature compute degrees of freedom < 0");
 
   int one = 0;
   for (int i = 0; i < nlocal; i++)
@@ -155,7 +157,7 @@ double ComputeTempRegionEff::compute_scalar()
       if (abs(spin[i])==1) one++;
     }
 
-  if (dof > 0) scalar = force->mvv2e * tarray_all[1] / (dof * force->boltz);
+  if (dof > 0.0) scalar = force->mvv2e * tarray_all[1] / (dof * force->boltz);
   else scalar = 0.0;
   return scalar;
 }
-- 
GitLab


From 61e93e53fc7d1c31de146f4932bff39dde9d594f Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 1 Apr 2015 14:49:10 +0000
Subject: [PATCH 444/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13355
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/molecule.cpp | 17 ++++++++++++++---
 1 file changed, 14 insertions(+), 3 deletions(-)

diff --git a/src/molecule.cpp b/src/molecule.cpp
index 6ebb9e3825..fd50791120 100644
--- a/src/molecule.cpp
+++ b/src/molecule.cpp
@@ -31,6 +31,8 @@ using namespace MathConst;
 #define EPSILON 1.0e-7
 #define BIG 1.0e20
 
+#define SINERTIA 0.4            // moment of inertia prefactor for sphere
+
 /* ---------------------------------------------------------------------- */
 
 Molecule::Molecule(LAMMPS *lmp, char *idarg, char *file) : Pointers(lmp)
@@ -154,8 +156,7 @@ void Molecule::compute_mass()
 /* ----------------------------------------------------------------------
    compute com = center of mass of molecule
    could have been set by user, otherwise calculate it
-   NOTE: does not account for finite size particles
-         user should specify COM if wants that effect
+   does NOT account for finite size particles
    also compute:
      dxcom = displacement of each atom from COM
      comatom = which atom (1-Natom) is nearest the COM
@@ -217,7 +218,7 @@ void Molecule::compute_com()
 /* ----------------------------------------------------------------------
    compute itensor = 6 moments of inertia of molecule around xyz axes
    could have been set by user, otherwise calculate it
-   NOTE: account for finite size particles?
+   accounts for finite size spheres, assuming no overlap
    also compute:
      inertia = 3 principal components of inertia
      ex,ey,ez = principal axes in space coords
@@ -247,6 +248,16 @@ void Molecule::compute_inertia()
       itensor[4] -= onemass * dx*dz;
       itensor[5] -= onemass * dx*dy;
     }
+
+    if (radiusflag) {
+      for (int i = 0; i < natoms; i++) {
+        if (rmassflag) onemass = rmass[i];
+        else onemass = atom->type[type[i]];
+        itensor[0] += SINERTIA*onemass * radius[i]*radius[i];
+        itensor[1] += SINERTIA*onemass * radius[i]*radius[i];
+        itensor[2] += SINERTIA*onemass * radius[i]*radius[i];
+      }
+    }
   }
 
   // diagonalize inertia tensor for each body via Jacobi rotations
-- 
GitLab


From 144780f673b8e7082bd92bad42c6fdaec400b0fa Mon Sep 17 00:00:00 2001
From: stamoor <stamoor@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 1 Apr 2015 20:32:09 +0000
Subject: [PATCH 445/479] Fixing memory error

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13356 f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
 src/SHOCK/fix_nphug.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/SHOCK/fix_nphug.cpp b/src/SHOCK/fix_nphug.cpp
index 72e6e6e621..78079dbb64 100644
--- a/src/SHOCK/fix_nphug.cpp
+++ b/src/SHOCK/fix_nphug.cpp
@@ -157,7 +157,7 @@ FixNPHug::FixNPHug(LAMMPS *lmp, int narg, char **arg) :
 
   // create a new compute potential energy compute
 
-  n = strlen(id) + 3;
+  n = strlen(id) + 4;
   id_pe = new char[n];
   strcpy(id_pe,id);
   strcat(id_pe,"_pe");
-- 
GitLab


From 9127ac0d5ba704b57d9ea7444c687ae0ad6cf1dd Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 1 Apr 2015 20:52:33 +0000
Subject: [PATCH 446/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13357
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/fix_property_atom.cpp | 12 ++++++++++++
 1 file changed, 12 insertions(+)

diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp
index 5668b62aaa..482c57c8a2 100644
--- a/src/fix_property_atom.cpp
+++ b/src/fix_property_atom.cpp
@@ -15,6 +15,7 @@
 #include "string.h"
 #include "fix_property_atom.h"
 #include "atom.h"
+#include "comm.h"
 #include "memory.h"
 #include "error.h"
 
@@ -99,6 +100,17 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
 
   if (border) comm_border = nvalue;
 
+  // warn if mol or charge keyword used without ghost yes
+
+  if (border == 0) {
+    int flag = 0;
+    for (int i = 0; i < nvalue; i++)
+      if (style[i] == MOLECULE || style[i] == CHARGE) flag = 1;
+    if (flag && comm->me == 0) 
+      error->warning(FLERR,"Fix property/atom mol or charge w/out "
+                     "ghost communication");
+  }
+
   // store current atom style
 
   int n = strlen(atom->atom_style) + 1;
-- 
GitLab


From cd6f885c6d2ba33e47b96d78f8afec46cbbe95a2 Mon Sep 17 00:00:00 2001
From: stamoor <stamoor@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 1 Apr 2015 21:13:05 +0000
Subject: [PATCH 447/479] Fixing memory error

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13358 f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
 src/SHOCK/fix_msst.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/SHOCK/fix_msst.cpp b/src/SHOCK/fix_msst.cpp
index 3b15570bd2..c6d4978513 100644
--- a/src/SHOCK/fix_msst.cpp
+++ b/src/SHOCK/fix_msst.cpp
@@ -202,7 +202,7 @@ FixMSST::FixMSST(LAMMPS *lmp, int narg, char **arg) :
 
   // create a new compute potential energy compute
 
-  n = strlen(id) + 3;
+  n = strlen(id) + 4;
   id_pe = new char[n];
   strcpy(id_pe,id);
   strcat(id_pe,"_pe");
-- 
GitLab


From d2d6d383693c63857ca9ac292f0f72a93afcc43a Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 1 Apr 2015 21:42:42 +0000
Subject: [PATCH 448/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13359
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/RIGID/fix_rigid.cpp       | 48 ++++++++++++++++++++++++-----------
 src/RIGID/fix_rigid.h         |  2 +-
 src/RIGID/fix_rigid_small.cpp | 17 +++++++++++--
 src/molecule.cpp              |  2 +-
 4 files changed, 50 insertions(+), 19 deletions(-)

diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp
index e21a90d27d..bbd4c25c41 100644
--- a/src/RIGID/fix_rigid.cpp
+++ b/src/RIGID/fix_rigid.cpp
@@ -1652,6 +1652,15 @@ void FixRigid::setup_bodies_static()
     xcm[ibody][2] = all[ibody][2]/masstotal[ibody];
   }
 
+  // set vcm, angmom = 0.0 in case infile is used
+  // and doesn't overwrite all body's values
+  // since setup_bodies_dynamic() will not be called
+
+  for (ibody = 0; ibody < nbody; ibody++) {
+    vcm[ibody][0] = vcm[ibody][1] = vcm[ibody][2] = 0.0;
+    angmom[ibody][0] = angmom[ibody][1] = angmom[ibody][2] = 0.0;
+  }
+
   // overwrite masstotal and center-of-mass with file values
   // inbody[i] = 0/1 if Ith rigid body is initialized by file
 
@@ -1659,7 +1668,7 @@ void FixRigid::setup_bodies_static()
   if (infile) {
     memory->create(inbody,nbody,"rigid:inbody");
     for (ibody = 0; ibody < nbody; ibody++) inbody[ibody] = 0;
-    readfile(0,masstotal,xcm,inbody);
+    readfile(0,masstotal,xcm,vcm,angmom,inbody);
   }
 
   // set rigid body image flags to default values
@@ -1769,7 +1778,7 @@ void FixRigid::setup_bodies_static()
 
   // overwrite Cartesian inertia tensor with file values
 
-  if (infile) readfile(1,NULL,all,inbody);
+  if (infile) readfile(1,NULL,all,NULL,NULL,inbody);
 
   // diagonalize inertia tensor for each body via Jacobi rotations
   // inertia = 3 eigenvalues = principal moments of inertia
@@ -2100,14 +2109,17 @@ void FixRigid::setup_bodies_dynamic()
 
 /* ----------------------------------------------------------------------
    read per rigid body info from user-provided file
-   which = 0 to read total mass and center-of-mass, store in vec and array
-   which = 1 to read 6 moments of inertia, store in array
+   which = 0 to read everthing except 6 moments of inertia
+   which = 1 to read 6 moments of inertia
    flag inbody = 0 for bodies whose info is read from file
    nlines = # of lines of rigid body info
    one line = rigid-ID mass xcm ycm zcm ixx iyy izz ixy ixz iyz
+              vxcm vycm vzcm lx ly lz
 ------------------------------------------------------------------------- */
 
-void FixRigid::readfile(int which, double *vec, double **array, int *inbody)
+void FixRigid::readfile(int which, double *vec, 
+                        double **array1, double **array2, double **array3,
+                        int *inbody)
 {
   int j,nchunk,id,eofflag;
   int nlines;
@@ -2158,7 +2170,7 @@ void FixRigid::readfile(int which, double *vec, double **array, int *inbody)
     // tokenize the line into values
     // id = rigid body ID
     // use ID as-is for SINGLE, as mol-ID for MOLECULE, as-is for GROUP
-    // for which = 0, store mass/com in vec/array
+    // for which = 0, store all but inertia in vec and arrays
     // for which = 1, store inertia tensor array, invert 3,4,5 values to Voigt
 
     for (int i = 0; i < nchunk; i++) {
@@ -2181,16 +2193,22 @@ void FixRigid::readfile(int which, double *vec, double **array, int *inbody)
 
       if (which == 0) {
         vec[id] = atof(values[1]);
-        array[id][0] = atof(values[2]);
-        array[id][1] = atof(values[3]);
-        array[id][2] = atof(values[4]);
+        array1[id][0] = atof(values[2]);
+        array1[id][1] = atof(values[3]);
+        array1[id][2] = atof(values[4]);
+        array2[id][0] = atof(values[11]);
+        array2[id][1] = atof(values[12]);
+        array2[id][2] = atof(values[13]);
+        array3[id][0] = atof(values[14]);
+        array3[id][1] = atof(values[15]);
+        array3[id][2] = atof(values[16]);
       } else {
-        array[id][0] = atof(values[5]);
-        array[id][1] = atof(values[6]);
-        array[id][2] = atof(values[7]);
-        array[id][3] = atof(values[10]);
-        array[id][4] = atof(values[9]);
-        array[id][5] = atof(values[8]);
+        array1[id][0] = atof(values[5]);
+        array1[id][1] = atof(values[6]);
+        array1[id][2] = atof(values[7]);
+        array1[id][3] = atof(values[10]);
+        array1[id][4] = atof(values[9]);
+        array1[id][5] = atof(values[8]);
       }
 
       buf = next + 1;
diff --git a/src/RIGID/fix_rigid.h b/src/RIGID/fix_rigid.h
index 31a29bc80d..0cf90fe480 100644
--- a/src/RIGID/fix_rigid.h
+++ b/src/RIGID/fix_rigid.h
@@ -141,7 +141,7 @@ class FixRigid : public Fix {
   void set_v();
   void setup_bodies_static();
   void setup_bodies_dynamic();
-  void readfile(int, double *, double **, int *);
+  void readfile(int, double *, double **, double **, double **, int *);
 };
 
 }
diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp
index 01e1880517..ac6c738de2 100644
--- a/src/RIGID/fix_rigid_small.cpp
+++ b/src/RIGID/fix_rigid_small.cpp
@@ -1820,6 +1820,19 @@ void FixRigidSmall::setup_bodies_static()
     xcm[2] /= body[ibody].mass;
   }
 
+  // set vcm, angmom = 0.0 in case infile is used
+  // and doesn't overwrite all body's values
+  // since setup_bodies_dynamic() will not be called
+
+  double *vcm,*angmom;
+
+  for (ibody = 0; ibody < nlocal_body; ibody++) {
+    vcm = body[ibody].vcm;
+    vcm[0] = vcm[1] = vcm[2] = 0.0;
+    angmom = body[ibody].angmom;
+    angmom[0] = angmom[1] = angmom[2] = 0.0;
+  }
+
   // overwrite masstotal and center-of-mass with file values
   // inbody[i] = 0/1 if Ith rigid body is initialized by file
 
@@ -2282,11 +2295,11 @@ void FixRigidSmall::setup_bodies_dynamic()
 /* ----------------------------------------------------------------------
    read per rigid body info from user-provided file
    which = 0 to read everthing except 6 moments of inertia
-   which = 1 to read just 6 moments of inertia, store in array
+   which = 1 to read just 6 moments of inertia
    flag inbody = 0 for local bodies this proc initializes from file
    nlines = # of lines of rigid body info, 0 is OK
    one line = rigid-ID mass xcm ycm zcm ixx iyy izz ixy ixz iyz
-   and rigid-ID = mol-ID for fix rigid/small
+   where rigid-ID = mol-ID for fix rigid/small
 ------------------------------------------------------------------------- */
 
 void FixRigidSmall::readfile(int which, double **array, int *inbody)
diff --git a/src/molecule.cpp b/src/molecule.cpp
index fd50791120..5a641133e1 100644
--- a/src/molecule.cpp
+++ b/src/molecule.cpp
@@ -156,7 +156,7 @@ void Molecule::compute_mass()
 /* ----------------------------------------------------------------------
    compute com = center of mass of molecule
    could have been set by user, otherwise calculate it
-   does NOT account for finite size particles
+   works for finite size particles assuming no overlap
    also compute:
      dxcom = displacement of each atom from COM
      comatom = which atom (1-Natom) is nearest the COM
-- 
GitLab


From f3b4c107b17d8329ca2a27357f70877b13c26057 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 1 Apr 2015 21:59:11 +0000
Subject: [PATCH 449/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13360
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index 8b186daa41..36eda0b2d4 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "29 Mar 2015"
+#define LAMMPS_VERSION "1 Apr 2015"
-- 
GitLab


From c01a3b8675bf6dc7d2c33bd9ebd7c5e921e4d221 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 1 Apr 2015 21:59:14 +0000
Subject: [PATCH 450/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13361
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index 5fd78b6c8e..28c20b34c9 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="29 Mar 2015 version">
+<META NAME="docnumber" CONTENT="1 Apr 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>29 Mar 2015 version 
+<CENTER><H4>1 Apr 2015 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index e88e001638..e8d93b7fdc 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="29 Mar 2015 version">
+<META NAME="docnumber" CONTENT="1 Apr 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-29 Mar 2015 version :c,h4
+1 Apr 2015 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From 440ce63ec7b3e1aef204ddfa01e6ce3b319368ff Mon Sep 17 00:00:00 2001
From: stamoor <stamoor@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 1 Apr 2015 22:29:49 +0000
Subject: [PATCH 451/479] Fixing memory error

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13363 f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
 src/SNAP/pair_snap.cpp | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp
index 584ff66116..39962b210f 100644
--- a/src/SNAP/pair_snap.cpp
+++ b/src/SNAP/pair_snap.cpp
@@ -1706,6 +1706,8 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename)
 
   if (gamma == 1.0) gammaoneflag = 1;
   else gammaoneflag = 0;
+
+  delete[] found;
 }
 
 /* ----------------------------------------------------------------------
-- 
GitLab


From 7f9795abef7f438d6184507e6483b0ac31c42e8e Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 2 Apr 2015 00:13:04 +0000
Subject: [PATCH 452/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13364
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/RIGID/fix_rigid.cpp       | 10 +++-------
 src/RIGID/fix_rigid_small.cpp |  3 ++-
 2 files changed, 5 insertions(+), 8 deletions(-)

diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp
index bbd4c25c41..36efc75ec4 100644
--- a/src/RIGID/fix_rigid.cpp
+++ b/src/RIGID/fix_rigid.cpp
@@ -42,9 +42,9 @@ enum{SINGLE,MOLECULE,GROUP};
 enum{NONE,XYZ,XY,YZ,XZ};
 enum{ISO,ANISO,TRICLINIC};
 
-#define MAXLINE 256
+#define MAXLINE 1024
 #define CHUNK 1024
-#define ATTRIBUTE_PERBODY 11
+#define ATTRIBUTE_PERBODY 17
 
 #define TOLERANCE 1.0e-6
 #define EPSILON 1.0e-7
@@ -677,6 +677,7 @@ void FixRigid::init()
   if (!setupflag) {
     setup_bodies_static();
     if (!infile) setup_bodies_dynamic();
+    setupflag = 1;
   }
 
   // temperature scale factor
@@ -709,11 +710,6 @@ void FixRigid::setup(int vflag)
 {
   int i,n,ibody;
 
-  // setup_bodies_dynamic sets vcm and angmom
-  // so angmom_to_omega() and set_v() below will set per-atom vels correctly
-  // re-calling it every run allows reset of body/atom velocities between runs
-
-
   // fcm = force on center-of-mass of each rigid body
 
   double **f = atom->f;
diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp
index ac6c738de2..8368d68cbf 100644
--- a/src/RIGID/fix_rigid_small.cpp
+++ b/src/RIGID/fix_rigid_small.cpp
@@ -2299,6 +2299,7 @@ void FixRigidSmall::setup_bodies_dynamic()
    flag inbody = 0 for local bodies this proc initializes from file
    nlines = # of lines of rigid body info, 0 is OK
    one line = rigid-ID mass xcm ycm zcm ixx iyy izz ixy ixz iyz
+              vxcm vycm vzcm lx ly lz
    where rigid-ID = mol-ID for fix rigid/small
 ------------------------------------------------------------------------- */
 
@@ -2364,7 +2365,7 @@ void FixRigidSmall::readfile(int which, double **array, int *inbody)
     // loop over lines of rigid body attributes
     // tokenize the line into values
     // id = rigid body ID = mol-ID
-    // for which = 0, store mass/com in vec/array
+    // for which = 0, store all but inertia directly in body struct
     // for which = 1, store inertia tensor array, invert 3,4,5 values to Voigt
 
     for (int i = 0; i < nchunk; i++) {
-- 
GitLab


From 45cc91d0a1464e85c5fc01b2ae859dbb75ceedcc Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 2 Apr 2015 00:18:06 +0000
Subject: [PATCH 453/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13365
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index 36eda0b2d4..f55262be2a 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "1 Apr 2015"
+#define LAMMPS_VERSION "2 Apr 2015"
-- 
GitLab


From fc790f1b35923cb44908681109b98d799187beb5 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 2 Apr 2015 00:18:09 +0000
Subject: [PATCH 454/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13366
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index 28c20b34c9..9602eee87a 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="1 Apr 2015 version">
+<META NAME="docnumber" CONTENT="2 Apr 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>1 Apr 2015 version 
+<CENTER><H4>2 Apr 2015 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index e8d93b7fdc..f5d2dced36 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="1 Apr 2015 version">
+<META NAME="docnumber" CONTENT="2 Apr 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-1 Apr 2015 version :c,h4
+2 Apr 2015 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From 8292ea5b00004bd7c677c88a2a2b58549d89a6ec Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 2 Apr 2015 14:06:11 +0000
Subject: [PATCH 455/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13368
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/dump_image.cpp | 5 ++++-
 src/image.cpp      | 8 ++++----
 2 files changed, 8 insertions(+), 5 deletions(-)

diff --git a/src/dump_image.cpp b/src/dump_image.cpp
index ac5ba9534b..6939bc9d5c 100644
--- a/src/dump_image.cpp
+++ b/src/dump_image.cpp
@@ -1047,8 +1047,11 @@ int DumpImage::modify_param(int narg, char **arg)
   if (strcmp(arg[0],"amap") == 0) {
     if (narg < 6) error->all(FLERR,"Illegal dump_modify command");
     if (strlen(arg[3]) != 2) error->all(FLERR,"Illegal dump_modify command");
-    int factor = 2;
+    int factor;
     if (arg[3][0] == 's') factor = 1;
+    else if (arg[3][0] == 'c') factor = 2;
+    else if (arg[3][0] == 'd') factor = 3;
+    else error->all(FLERR,"Illegal dump_modify command");
     int nentry = force->inumeric(FLERR,arg[5]);
     if (nentry < 1) error->all(FLERR,"Illegal dump_modify command");
     int n = 6 + factor*nentry;
diff --git a/src/image.cpp b/src/image.cpp
index df644e0428..ab6824d7fb 100644
--- a/src/image.cpp
+++ b/src/image.cpp
@@ -1756,14 +1756,14 @@ int ColorMap::reset(int narg, char **arg)
       if (!islower(arg[n][0])) {
         mentry[i].lo = NUMERIC;
         mentry[i].lvalue = force->numeric(FLERR,arg[n]);
-      } else if (strcmp(arg[n],"min") == 0) mentry[i].single = MINVALUE;
-      else if (strcmp(arg[n],"max") == 0) mentry[i].single = MAXVALUE;
+      } else if (strcmp(arg[n],"min") == 0) mentry[i].lo = MINVALUE;
+      else if (strcmp(arg[n],"max") == 0) mentry[i].lo = MAXVALUE;
       else return 1;
       if (!islower(arg[n+1][0])) {
         mentry[i].hi = NUMERIC;
         mentry[i].hvalue = force->numeric(FLERR,arg[n+1]);
-      } else if (strcmp(arg[n+1],"min") == 0) mentry[i].single = MINVALUE;
-      else if (strcmp(arg[n+1],"max") == 0) mentry[i].single = MAXVALUE;
+      } else if (strcmp(arg[n+1],"min") == 0) mentry[i].hi = MINVALUE;
+      else if (strcmp(arg[n+1],"max") == 0) mentry[i].hi = MAXVALUE;
       else return 1;
       mentry[i].color = image->color2rgb(arg[n+2]);
       n += 3;
-- 
GitLab


From a0bd7a7932321ebd4f8558527cf8a1979e37b7c1 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 2 Apr 2015 14:08:36 +0000
Subject: [PATCH 456/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13369
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/fix_property_atom.html |  9 +++++++++
 doc/fix_property_atom.txt  |  9 +++++++++
 doc/fix_rigid.html         | 39 +++++++++++++++++++++---------------
 doc/fix_rigid.txt          | 41 +++++++++++++++++++++-----------------
 doc/molecule.html          |  8 +++++---
 doc/molecule.txt           |  8 +++++---
 6 files changed, 74 insertions(+), 40 deletions(-)

diff --git a/doc/fix_property_atom.html b/doc/fix_property_atom.html
index 5a1caf8eec..c17eb032c2 100644
--- a/doc/fix_property_atom.html
+++ b/doc/fix_property_atom.html
@@ -92,6 +92,15 @@ keyword with a value of <I>yes</I>.  This will invoke extra communication
 when ghost atoms are created (at every re-neighboring) to insure the
 new properties are also defined for the ghost atoms.
 </P>
+<P>IMPORTANT NOTE: If you use this command with the <I>mol</I> or <I>charge</I>
+vectors than you most likely want to set <I>ghost</I> yes, since these
+properties are stored with ghost atoms if you use an
+<A HREF = "atom_style.html">atom_style</A> that defines them, and many LAMMPS
+operations that use molecule IDs or charge, such as neighbor lists and
+pair styles, will expect ghost atoms to have these valuse.  LAMMPS
+will issue a warning it you define those vectors but do not set
+<I>ghost</I> yes.
+</P>
 <P>IMPORTANT NOTE: The properties for ghost atoms are not updated every
 timestep, but only once every few steps when neighbor lists are
 re-built.  Thus the <I>ghost</I> keyword is suitable for static properties,
diff --git a/doc/fix_property_atom.txt b/doc/fix_property_atom.txt
index c98be7b38e..96c3153cd2 100644
--- a/doc/fix_property_atom.txt
+++ b/doc/fix_property_atom.txt
@@ -82,6 +82,15 @@ keyword with a value of {yes}.  This will invoke extra communication
 when ghost atoms are created (at every re-neighboring) to insure the
 new properties are also defined for the ghost atoms.
 
+IMPORTANT NOTE: If you use this command with the {mol} or {charge}
+vectors than you most likely want to set {ghost} yes, since these
+properties are stored with ghost atoms if you use an
+"atom_style"_atom_style.html that defines them, and many LAMMPS
+operations that use molecule IDs or charge, such as neighbor lists and
+pair styles, will expect ghost atoms to have these valuse.  LAMMPS
+will issue a warning it you define those vectors but do not set
+{ghost} yes.
+
 IMPORTANT NOTE: The properties for ghost atoms are not updated every
 timestep, but only once every few steps when neighbor lists are
 re-built.  Thus the {ghost} keyword is suitable for static properties,
diff --git a/doc/fix_rigid.html b/doc/fix_rigid.html
index 8bb512edbe..5d7086dfed 100644
--- a/doc/fix_rigid.html
+++ b/doc/fix_rigid.html
@@ -183,17 +183,23 @@ command), setting the force on them to 0.0 (via the <A HREF = "fix_setforce.html
 setforce</A> command), and integrating them as usual
 (e.g. via the <A HREF = "fix_nve.html">fix nve</A> command).
 </P>
-<P>NOTE: edit this
-</P>
 <P>IMPORTANT NOTE: The aggregate properties of each rigid body are
-calculated at the start of each simulation run.  These include its
-center of mass, moments of inertia, and net velocity and angular
-momentum.  This means that before or between runs, per-atom properties
-can be changed, e.g. via the <A HREF = "set.html">set</A> or
-<A HREF = "velocity.html">velocity</A> command, which will affect the bodies.  An
-exception is if the <I>infile</I> keyword is used, then all the body
-properties (except net velocity and angular momentum) are only
-calculated once so that values from the file are valid.
+calculated one time at the start of the first simulation run after
+this fix is specified.  The properties include the position and
+velocity of the center-of-mass of the body, its moments of inertia,
+and its angular momentum.  This is done using the properties of the
+constituent atoms of the body at that point in time (or see the
+<I>infile</I> keyword option).  Thereafter, changing properties of
+individual atoms in the body will have no effect on a rigid body's
+dynamics, unless they effect the <A HREF = "pair_style.html">pair_style</A>
+interactions that individual particles are part of.  For example, you
+might think you could displace the atoms in a body or add a large
+velocity to each atom in a body to make it move in a desired direction
+before a 2nd run is performed, using the <A HREF = "set.html">set</A> or
+<A HREF = "displace_atoms.html">displace_atoms</A> or <A HREF = "velocity.html">velocity</A>
+command.  But these commands will not affect the internal attributes
+of the body, and the position and velocity or individual atoms in the
+body will be reset when time integration starts.
 </P>
 <HR>
 
@@ -515,12 +521,10 @@ comment lines starting with "#" which are ignored.  The first
 non-blank, non-comment line should list N = the number of lines to
 follow.  The N successive lines contain the following information:
 </P>
-<P>NOTE: edit this
-</P>
-<PRE>ID1 masstotal xcm ycm zcm ixx iyy izz ixy ixz iyz
-ID2 masstotal xcm ycm zcm ixx iyy izz ixy ixz iyz
+<PRE>ID1 masstotal xcm ycm zcm ixx iyy izz ixy ixz iyz vxcm vycm vzcm lx ly lz
+ID2 masstotal xcm ycm zcm ixx iyy izz ixy ixz iyz vxcm vycm vzcm lx ly lz
 ...
-IDN masstotal xcm ycm zcm ixx iyy izz ixy ixz iyz 
+IDN masstotal xcm ycm zcm ixx iyy izz ixy ixz iyz vxcm vycm vzcm lx ly lz 
 </PRE>
 <P>The rigid body IDs are all positive integers.  For the <I>single</I>
 bodystyle, only an ID of 1 can be used.  For the <I>group</I> bodystyle,
@@ -538,7 +542,10 @@ should be the values consistent with the current orientation of the
 rigid body around its center of mass.  The values are with respect to
 the simulation box XYZ axes, not with respect to the prinicpal axes of
 the rigid body itself.  LAMMPS performs the latter calculation
-internally.
+internally.  The (vxcm,vycm,vzcm) values are the velocity of the
+center of mass.  The (lx,ly,lz) values are the angular momentum of the
+body.  These last 6 values can simply be set to 0 if you wish the
+body to have no initial motion.
 </P>
 <P>IMPORTANT NOTE: If you use the <I>infile</I> or <I>mol</I> keywords and write
 restart files during a simulation, then each time a restart file is
diff --git a/doc/fix_rigid.txt b/doc/fix_rigid.txt
index 277e4105e8..135ea2653a 100644
--- a/doc/fix_rigid.txt
+++ b/doc/fix_rigid.txt
@@ -165,19 +165,23 @@ command), setting the force on them to 0.0 (via the "fix
 setforce"_fix_setforce.html command), and integrating them as usual
 (e.g. via the "fix nve"_fix_nve.html command).
 
-
-NOTE: edit this
-
-
 IMPORTANT NOTE: The aggregate properties of each rigid body are
-calculated at the start of each simulation run.  These include its
-center of mass, moments of inertia, and net velocity and angular
-momentum.  This means that before or between runs, per-atom properties
-can be changed, e.g. via the "set"_set.html or
-"velocity"_velocity.html command, which will affect the bodies.  An
-exception is if the {infile} keyword is used, then all the body
-properties (except net velocity and angular momentum) are only
-calculated once so that values from the file are valid.
+calculated one time at the start of the first simulation run after
+this fix is specified.  The properties include the position and
+velocity of the center-of-mass of the body, its moments of inertia,
+and its angular momentum.  This is done using the properties of the
+constituent atoms of the body at that point in time (or see the
+{infile} keyword option).  Thereafter, changing properties of
+individual atoms in the body will have no effect on a rigid body's
+dynamics, unless they effect the "pair_style"_pair_style.html
+interactions that individual particles are part of.  For example, you
+might think you could displace the atoms in a body or add a large
+velocity to each atom in a body to make it move in a desired direction
+before a 2nd run is performed, using the "set"_set.html or
+"displace_atoms"_displace_atoms.html or "velocity"_velocity.html
+command.  But these commands will not affect the internal attributes
+of the body, and the position and velocity or individual atoms in the
+body will be reset when time integration starts.
 
 :line
 
@@ -499,12 +503,10 @@ comment lines starting with "#" which are ignored.  The first
 non-blank, non-comment line should list N = the number of lines to
 follow.  The N successive lines contain the following information:
 
-NOTE: edit this
-
-ID1 masstotal xcm ycm zcm ixx iyy izz ixy ixz iyz
-ID2 masstotal xcm ycm zcm ixx iyy izz ixy ixz iyz
+ID1 masstotal xcm ycm zcm ixx iyy izz ixy ixz iyz vxcm vycm vzcm lx ly lz
+ID2 masstotal xcm ycm zcm ixx iyy izz ixy ixz iyz vxcm vycm vzcm lx ly lz
 ...
-IDN masstotal xcm ycm zcm ixx iyy izz ixy ixz iyz :pre
+IDN masstotal xcm ycm zcm ixx iyy izz ixy ixz iyz vxcm vycm vzcm lx ly lz :pre
 
 The rigid body IDs are all positive integers.  For the {single}
 bodystyle, only an ID of 1 can be used.  For the {group} bodystyle,
@@ -522,7 +524,10 @@ should be the values consistent with the current orientation of the
 rigid body around its center of mass.  The values are with respect to
 the simulation box XYZ axes, not with respect to the prinicpal axes of
 the rigid body itself.  LAMMPS performs the latter calculation
-internally.
+internally.  The (vxcm,vycm,vzcm) values are the velocity of the
+center of mass.  The (lx,ly,lz) values are the angular momentum of the
+body.  These last 6 values can simply be set to 0 if you wish the
+body to have no initial motion.
 
 IMPORTANT NOTE: If you use the {infile} or {mol} keywords and write
 restart files during a simulation, then each time a restart file is
diff --git a/doc/molecule.html b/doc/molecule.html
index 84b5db8633..d2ff915697 100644
--- a/doc/molecule.html
+++ b/doc/molecule.html
@@ -97,9 +97,11 @@ appear if the value(s) are different than the default.
 </UL>
 <P>For <I>mass</I>, <I>com</I>, and <I>inertia</I>, the default is for LAMMPS to
 calculate this quantity itself if needed, assuming the molecules
-consists of a set of point particles.  You only need to specify these
-values for a rigid body consisting of finite-size particles,
-especially if they are overlapping.
+consists of a set of point particles or finite-size particles (with a
+non-zero diameter) that do not overlap.  If finite-size particles in
+the molecule do overlap, LAMMPS will not account for the overlap
+effects when calculating any of these 3 quantities, so you should
+pre-compute them yourself and list the values in the file.
 </P>
 <P>The mass and center-of-mass coordinates (Xc,Yc,Zc) are
 self-explanatory.  The 6 moments of inertia (ixx,iyy,izz,ixy,ixz,iyz)
diff --git a/doc/molecule.txt b/doc/molecule.txt
index 9d029bfc4d..1d1e7545f2 100644
--- a/doc/molecule.txt
+++ b/doc/molecule.txt
@@ -94,9 +94,11 @@ Ixx Iyy Izz Ixy Ixz Iyz {inertia} = 6 components of inertia tensor of molecule :
 
 For {mass}, {com}, and {inertia}, the default is for LAMMPS to
 calculate this quantity itself if needed, assuming the molecules
-consists of a set of point particles.  You only need to specify these
-values for a rigid body consisting of finite-size particles,
-especially if they are overlapping.
+consists of a set of point particles or finite-size particles (with a
+non-zero diameter) that do not overlap.  If finite-size particles in
+the molecule do overlap, LAMMPS will not account for the overlap
+effects when calculating any of these 3 quantities, so you should
+pre-compute them yourself and list the values in the file.
 
 The mass and center-of-mass coordinates (Xc,Yc,Zc) are
 self-explanatory.  The 6 moments of inertia (ixx,iyy,izz,ixy,ixz,iyz)
-- 
GitLab


From e94a49d745d166d2454a945f03b3d179f9fdcc92 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 2 Apr 2015 14:08:41 +0000
Subject: [PATCH 457/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13370
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 examples/pour/in.pour.2d.molecule | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/examples/pour/in.pour.2d.molecule b/examples/pour/in.pour.2d.molecule
index df44c6a528..294a8785ec 100644
--- a/examples/pour/in.pour.2d.molecule
+++ b/examples/pour/in.pour.2d.molecule
@@ -7,7 +7,7 @@ boundary	f fm p
 newton		off
 comm_modify	vel yes cutoff 2.5
 
-fix             prop all property/atom mol
+fix             prop all property/atom mol ghost yes
 
 region		reg block 0 100 0 50 -0.5 0.5 units box
 create_box	1 reg
-- 
GitLab


From e302ad7a20e8008ab058862c06087c30af586c7a Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 2 Apr 2015 14:09:02 +0000
Subject: [PATCH 458/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13371
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index f55262be2a..6538075989 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "2 Apr 2015"
+#define LAMMPS_VERSION "3 Apr 2015"
-- 
GitLab


From 298a13c6928b76eb4d1041449af0f4de9a2fad3c Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 2 Apr 2015 14:09:05 +0000
Subject: [PATCH 459/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13372
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index 9602eee87a..95be571cc5 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="2 Apr 2015 version">
+<META NAME="docnumber" CONTENT="3 Apr 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>2 Apr 2015 version 
+<CENTER><H4>3 Apr 2015 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index f5d2dced36..e8b1a297b9 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="2 Apr 2015 version">
+<META NAME="docnumber" CONTENT="3 Apr 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-2 Apr 2015 version :c,h4
+3 Apr 2015 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From 1514cff5c8057e8997ad1b3e80c9dca24f2ab304 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 2 Apr 2015 18:23:40 +0000
Subject: [PATCH 460/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13374
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 examples/ASPHERE/star/in.star    | 4 ++++
 examples/ASPHERE/star/in.star.mp | 4 ++++
 2 files changed, 8 insertions(+)

diff --git a/examples/ASPHERE/star/in.star b/examples/ASPHERE/star/in.star
index eac4caf6a0..6711e7a0a7 100644
--- a/examples/ASPHERE/star/in.star
+++ b/examples/ASPHERE/star/in.star
@@ -32,6 +32,9 @@ fix		2 all enforce2d
 
 #dump		1 all atom 10 dump.star.equil
 
+compute		tbig all temp/sphere
+thermo_modify	temp tbig
+
 thermo		100
 run		1000
 
@@ -89,6 +92,7 @@ fix		3 all enforce2d
 
 # diagnostics
 
+uncompute       tbig
 compute		tbig big temp/sphere
 variable	pebig equal pe*atoms/count(big)
 variable	ebig equal etotal*atoms/count(big)
diff --git a/examples/ASPHERE/star/in.star.mp b/examples/ASPHERE/star/in.star.mp
index 319dfd1907..de5f23dfb6 100644
--- a/examples/ASPHERE/star/in.star.mp
+++ b/examples/ASPHERE/star/in.star.mp
@@ -32,6 +32,9 @@ fix		2 all enforce2d
 
 #dump		1 all atom 10 dump.star.equil
 
+compute		tbig all temp/sphere
+thermo_modify	temp tbig
+
 thermo		100
 run		1000
 
@@ -90,6 +93,7 @@ fix		4 all enforce2d
 
 # diagnostics
 
+uncompute       tbig
 compute		tbig big temp/sphere
 variable	pebig equal pe*atoms/count(big)
 variable	ebig equal etotal*atoms/count(big)
-- 
GitLab


From 2b7001c88bb424e8f45c7c161ca7051581cca62a Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 2 Apr 2015 18:26:07 +0000
Subject: [PATCH 461/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13375
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 examples/ASPHERE/box/in.box    | 4 ++++
 examples/ASPHERE/box/in.box.mp | 4 ++++
 2 files changed, 8 insertions(+)

diff --git a/examples/ASPHERE/box/in.box b/examples/ASPHERE/box/in.box
index 289fc6c6af..2ec09faf56 100644
--- a/examples/ASPHERE/box/in.box
+++ b/examples/ASPHERE/box/in.box
@@ -32,6 +32,9 @@ fix		2 all enforce2d
 
 #dump		1 all atom 10 dump.box.equil
 
+compute		tbig all temp/sphere
+thermo_modify	temp tbig
+
 thermo		100
 run		1000
 
@@ -89,6 +92,7 @@ fix		3 all enforce2d
 
 # diagnostics
 
+uncompute       tbig
 compute		tbig big temp/sphere
 variable	pebig equal pe*atoms/count(big)
 variable	ebig equal etotal*atoms/count(big)
diff --git a/examples/ASPHERE/box/in.box.mp b/examples/ASPHERE/box/in.box.mp
index 2d6a2d2df6..2953552595 100644
--- a/examples/ASPHERE/box/in.box.mp
+++ b/examples/ASPHERE/box/in.box.mp
@@ -32,6 +32,9 @@ fix		2 all enforce2d
 
 #dump		1 all atom 10 dump.box.equil
 
+compute		tbig all temp/sphere
+thermo_modify	temp tbig
+
 thermo		100
 run		1000
 
@@ -90,6 +93,7 @@ fix		4 all enforce2d
 
 # diagnostics
 
+uncompute       tbig
 compute		tbig big temp/sphere
 variable	pebig equal pe*atoms/count(big)
 variable	ebig equal etotal*atoms/count(big)
-- 
GitLab


From deb4e7e74cc0cfa40d95b6348834c28cbe719073 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 3 Apr 2015 13:57:31 +0000
Subject: [PATCH 462/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13376
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-REAXC/fix_reaxc_species.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/USER-REAXC/fix_reaxc_species.cpp b/src/USER-REAXC/fix_reaxc_species.cpp
index d8c4f2300e..8546ac54c3 100644
--- a/src/USER-REAXC/fix_reaxc_species.cpp
+++ b/src/USER-REAXC/fix_reaxc_species.cpp
@@ -806,7 +806,7 @@ void FixReaxCSpecies::WritePos(int Nmole, int Nspec)
     halfbox[j] = box[j] / 2;
 
   if (me == 0) {
-    fprintf(pos,"Timestep "BIGINT_FORMAT " NMole %d  NSpec %d  xlo %f  "
+    fprintf(pos,"Timestep " BIGINT_FORMAT " NMole %d  NSpec %d  xlo %f  "
 		"xhi %f  ylo %f  yhi %f  zlo %f  zhi %f\n",
 	        update->ntimestep,Nmole, Nspec,
 		domain->boxlo[0],domain->boxhi[0],
-- 
GitLab


From 65085e81c12a05af4e82b9e794f656a32feeb596 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 3 Apr 2015 13:58:05 +0000
Subject: [PATCH 463/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13377
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/KOKKOS/kokkos.cpp          | 6 +++---
 src/KOKKOS/kokkos_type.h       | 2 +-
 src/KOKKOS/neigh_list_kokkos.h | 8 ++++----
 src/KOKKOS/neighbor_kokkos.cpp | 2 +-
 src/USER-CUDA/pppm_cuda.cpp    | 2 +-
 5 files changed, 10 insertions(+), 10 deletions(-)

diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index 7ae493ff8a..de3fcc831f 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -57,17 +57,17 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
       iarg += 2;
 
       char *str;
-      if (str = getenv("SLURM_LOCALID")) {
+      if ((str = getenv("SLURM_LOCALID"))) {
         int local_rank = atoi(str);
         device = local_rank % ngpu;
         if (device >= skip_gpu) device++;
       }
-      if (str = getenv("MV2_COMM_WORLD_LOCAL_RANK")) {
+      if ((str = getenv("MV2_COMM_WORLD_LOCAL_RANK"))) {
         int local_rank = atoi(str);
         device = local_rank % ngpu;
         if (device >= skip_gpu) device++;
       }
-      if (str = getenv("OMPI_COMM_WORLD_LOCAL_RANK")) {
+      if ((str = getenv("OMPI_COMM_WORLD_LOCAL_RANK"))) {
         int local_rank = atoi(str);
         device = local_rank % ngpu;
         if (device >= skip_gpu) device++;
diff --git a/src/KOKKOS/kokkos_type.h b/src/KOKKOS/kokkos_type.h
index ebedfbadcc..40a0991cfc 100644
--- a/src/KOKKOS/kokkos_type.h
+++ b/src/KOKKOS/kokkos_type.h
@@ -22,7 +22,7 @@
 #define MAX_TYPES_STACKPARAMS 12
 #define NeighClusterSize 8
 
-#ifndef __CUDACC__
+#if !defined(__CUDACC__) && !defined(__VECTOR_TYPES_H__)
   struct double2 {
     double x, y;
   };
diff --git a/src/KOKKOS/neigh_list_kokkos.h b/src/KOKKOS/neigh_list_kokkos.h
index 184b3d1013..87acab2408 100644
--- a/src/KOKKOS/neigh_list_kokkos.h
+++ b/src/KOKKOS/neigh_list_kokkos.h
@@ -30,7 +30,7 @@ class AtomNeighbors
   KOKKOS_INLINE_FUNCTION
   AtomNeighbors(int* const & firstneigh, const int & _num_neighs, 
                 const int & stride):
-  _firstneigh(firstneigh), _stride(stride), num_neighs(_num_neighs) {};
+  num_neighs(_num_neighs), _firstneigh(firstneigh), _stride(stride) {};
   KOKKOS_INLINE_FUNCTION
   int& operator()(const int &i) const {
     return _firstneigh[i*_stride];
@@ -45,12 +45,12 @@ class AtomNeighborsConst
 {
  public:
   const int* const _firstneigh;
-  const int numneigh;
+  const int num_neighs;
 
   KOKKOS_INLINE_FUNCTION
-  AtomNeighborsConst(int* const & firstneigh, const int & _numneigh, 
+  AtomNeighborsConst(int* const & firstneigh, const int & _num_neighs, 
                      const int & stride):
-  _firstneigh(firstneigh), _stride(stride), numneigh(_numneigh) {};
+  _firstneigh(firstneigh), num_neighs(_num_neighs), _stride(stride) {};
   KOKKOS_INLINE_FUNCTION
   const int& operator()(const int &i) const {
     return _firstneigh[i*_stride];
diff --git a/src/KOKKOS/neighbor_kokkos.cpp b/src/KOKKOS/neighbor_kokkos.cpp
index 493a5e546e..0558c4b931 100644
--- a/src/KOKKOS/neighbor_kokkos.cpp
+++ b/src/KOKKOS/neighbor_kokkos.cpp
@@ -28,7 +28,7 @@ enum{NSQ,BIN,MULTI};     // also in neigh_list.cpp
 /* ---------------------------------------------------------------------- */
 
 NeighborKokkos::NeighborKokkos(LAMMPS *lmp) : Neighbor(lmp), 
-  neighbond_device(lmp),neighbond_host(lmp)
+  neighbond_host(lmp),neighbond_device(lmp)
 {
   atoms_per_bin = 16;
 
diff --git a/src/USER-CUDA/pppm_cuda.cpp b/src/USER-CUDA/pppm_cuda.cpp
index 328ab5ebfa..d770fa350d 100644
--- a/src/USER-CUDA/pppm_cuda.cpp
+++ b/src/USER-CUDA/pppm_cuda.cpp
@@ -48,11 +48,11 @@
 #include "comm.h"
 #include "neighbor.h"
 #include "force.h"
+#include "fft3d_wrap_cuda.h" // has to come before pair.h to avoid clash with kokkos
 #include "pair.h"
 #include "bond.h"
 #include "angle.h"
 #include "domain.h"
-#include "fft3d_wrap_cuda.h"
 #include "remap_wrap.h"
 #include "memory.h"
 #include "error.h"
-- 
GitLab


From ff67c3f68f9697598c9b4f007871b9651f2b53b3 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 3 Apr 2015 14:08:48 +0000
Subject: [PATCH 464/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13378
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/KOKKOS/angle_charmm_kokkos.h                        | 2 +-
 src/KOKKOS/angle_harmonic_kokkos.h                      | 2 +-
 src/KOKKOS/atom_vec_kokkos.h                            | 2 +-
 src/KOKKOS/bond_fene_kokkos.h                           | 2 +-
 src/KOKKOS/bond_harmonic_kokkos.h                       | 2 +-
 src/KOKKOS/comm_kokkos.h                                | 2 +-
 src/KOKKOS/dihedral_charmm_kokkos.h                     | 2 +-
 src/KOKKOS/dihedral_opls_kokkos.h                       | 2 +-
 src/KOKKOS/domain_kokkos.h                              | 2 +-
 src/KOKKOS/fix_langevin_kokkos.h                        | 2 +-
 src/KOKKOS/fix_nve_kokkos.h                             | 2 +-
 src/KOKKOS/improper_harmonic_kokkos.h                   | 2 +-
 src/KOKKOS/modify_kokkos.h                              | 2 +-
 src/KOKKOS/neigh_bond_kokkos.h                          | 2 +-
 src/KOKKOS/neigh_list_kokkos.h                          | 8 ++++----
 src/KOKKOS/neighbor_kokkos.h                            | 2 +-
 src/KOKKOS/pair_buck_coul_cut_kokkos.h                  | 2 +-
 src/KOKKOS/pair_buck_coul_long_kokkos.h                 | 2 +-
 src/KOKKOS/pair_buck_kokkos.h                           | 2 +-
 src/KOKKOS/pair_coul_cut_kokkos.h                       | 4 +++-
 src/KOKKOS/pair_coul_debye_kokkos.h                     | 2 +-
 src/KOKKOS/pair_coul_dsf_kokkos.h                       | 2 +-
 src/KOKKOS/pair_coul_long_kokkos.h                      | 2 +-
 src/KOKKOS/pair_coul_wolf_kokkos.h                      | 2 +-
 src/KOKKOS/pair_eam_kokkos.h                            | 2 +-
 src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h | 2 +-
 src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h          | 2 +-
 src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h            | 2 +-
 src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h             | 1 -
 src/KOKKOS/pair_lj_class2_coul_long_kokkos.h            | 2 +-
 src/KOKKOS/pair_lj_class2_kokkos.h                      | 1 -
 src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h                | 4 +++-
 src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h              | 2 +-
 src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h                | 2 +-
 src/KOKKOS/pair_lj_cut_coul_long_kokkos.h               | 2 +-
 src/KOKKOS/pair_lj_cut_kokkos.h                         | 4 +++-
 src/KOKKOS/pair_lj_expand_kokkos.h                      | 2 +-
 src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h        | 2 +-
 src/KOKKOS/pair_lj_gromacs_kokkos.h                     | 2 +-
 src/KOKKOS/pair_table_kokkos.h                          | 2 +-
 src/KOKKOS/verlet_kokkos.h                              | 2 +-
 src/USER-CG-CMM/pair_lj_sdk.h                           | 8 ++++----
 42 files changed, 52 insertions(+), 48 deletions(-)

diff --git a/src/KOKKOS/angle_charmm_kokkos.h b/src/KOKKOS/angle_charmm_kokkos.h
index e97147c258..9c203f35f0 100755
--- a/src/KOKKOS/angle_charmm_kokkos.h
+++ b/src/KOKKOS/angle_charmm_kokkos.h
@@ -57,7 +57,7 @@ class AngleCharmmKokkos : public AngleCharmm {
                      const F_FLOAT &delx2, const F_FLOAT &dely2, const F_FLOAT &delz2) const;
 
  protected:
-  class AtomKokkos *atomKK;
+  
   class NeighborKokkos *neighborKK;
  
   typename ArrayTypes<DeviceType>::t_x_array_randomread x;
diff --git a/src/KOKKOS/angle_harmonic_kokkos.h b/src/KOKKOS/angle_harmonic_kokkos.h
index a1b152bcb4..ddf045c74b 100755
--- a/src/KOKKOS/angle_harmonic_kokkos.h
+++ b/src/KOKKOS/angle_harmonic_kokkos.h
@@ -58,7 +58,7 @@ class AngleHarmonicKokkos : public AngleHarmonic {
                      const F_FLOAT &delx2, const F_FLOAT &dely2, const F_FLOAT &delz2) const;
 
  protected:
-  class AtomKokkos *atomKK;
+  
   class NeighborKokkos *neighborKK;
  
   typename ArrayTypes<DeviceType>::t_x_array_randomread x;
diff --git a/src/KOKKOS/atom_vec_kokkos.h b/src/KOKKOS/atom_vec_kokkos.h
index dd3501dfe0..4ad62c8f9c 100644
--- a/src/KOKKOS/atom_vec_kokkos.h
+++ b/src/KOKKOS/atom_vec_kokkos.h
@@ -63,7 +63,7 @@ class AtomVecKokkos : public AtomVec {
   //{return 0;};
 
  protected:
-  class AtomKokkos *atomKK;
+  
   class CommKokkos *commKK;
 };
 
diff --git a/src/KOKKOS/bond_fene_kokkos.h b/src/KOKKOS/bond_fene_kokkos.h
index ff07318042..c82e35c545 100755
--- a/src/KOKKOS/bond_fene_kokkos.h
+++ b/src/KOKKOS/bond_fene_kokkos.h
@@ -57,7 +57,7 @@ class BondFENEKokkos : public BondFENE {
                   const F_FLOAT &dely, const F_FLOAT &delz) const;
 
  protected:
-  class AtomKokkos *atomKK;
+  
   class NeighborKokkos *neighborKK;
  
   typename ArrayTypes<DeviceType>::t_x_array_randomread x;
diff --git a/src/KOKKOS/bond_harmonic_kokkos.h b/src/KOKKOS/bond_harmonic_kokkos.h
index cf20b4fe26..6988fc5a4b 100755
--- a/src/KOKKOS/bond_harmonic_kokkos.h
+++ b/src/KOKKOS/bond_harmonic_kokkos.h
@@ -57,7 +57,7 @@ class BondHarmonicKokkos : public BondHarmonic {
                   const F_FLOAT &dely, const F_FLOAT &delz) const;
 
  protected:
-  class AtomKokkos *atomKK;
+  
   class NeighborKokkos *neighborKK;
  
   typename ArrayTypes<DeviceType>::t_x_array_randomread x;
diff --git a/src/KOKKOS/comm_kokkos.h b/src/KOKKOS/comm_kokkos.h
index b73d425f10..a6aeca3a59 100644
--- a/src/KOKKOS/comm_kokkos.h
+++ b/src/KOKKOS/comm_kokkos.h
@@ -21,7 +21,7 @@ namespace LAMMPS_NS {
 
 class CommKokkos : public CommBrick {
  public:
-  class AtomKokkos *atomKK;
+  
 
   bool exchange_comm_classic;
   bool forward_comm_classic;
diff --git a/src/KOKKOS/dihedral_charmm_kokkos.h b/src/KOKKOS/dihedral_charmm_kokkos.h
index 747799b578..7c34519616 100755
--- a/src/KOKKOS/dihedral_charmm_kokkos.h
+++ b/src/KOKKOS/dihedral_charmm_kokkos.h
@@ -122,7 +122,7 @@ class DihedralCharmmKokkos : public DihedralCharmm {
                 const F_FLOAT &dely, const F_FLOAT &delz) const;
 
  protected:
-  class AtomKokkos *atomKK;
+  
   class NeighborKokkos *neighborKK;
  
   typename AT::t_x_array_randomread x;
diff --git a/src/KOKKOS/dihedral_opls_kokkos.h b/src/KOKKOS/dihedral_opls_kokkos.h
index e819b2b92b..7e7d9100e2 100755
--- a/src/KOKKOS/dihedral_opls_kokkos.h
+++ b/src/KOKKOS/dihedral_opls_kokkos.h
@@ -59,7 +59,7 @@ class DihedralOPLSKokkos : public DihedralOPLS {
                           const F_FLOAT &vb3x, const F_FLOAT &vb3y, const F_FLOAT &vb3z) const;
 
  protected:
-  class AtomKokkos *atomKK;
+  
   class NeighborKokkos *neighborKK;
  
   typename AT::t_x_array_randomread x;
diff --git a/src/KOKKOS/domain_kokkos.h b/src/KOKKOS/domain_kokkos.h
index 3a1720a9b3..70ac7c974c 100644
--- a/src/KOKKOS/domain_kokkos.h
+++ b/src/KOKKOS/domain_kokkos.h
@@ -21,7 +21,7 @@ namespace LAMMPS_NS {
 
 class DomainKokkos : public Domain {
  public:
-  class AtomKokkos *atomKK;
+  
 
   DomainKokkos(class LAMMPS *);
   ~DomainKokkos() {}
diff --git a/src/KOKKOS/fix_langevin_kokkos.h b/src/KOKKOS/fix_langevin_kokkos.h
index 8b4b5feb7a..6f50230b62 100644
--- a/src/KOKKOS/fix_langevin_kokkos.h
+++ b/src/KOKKOS/fix_langevin_kokkos.h
@@ -92,7 +92,7 @@ namespace LAMMPS_NS {
 
   private:
     class CommKokkos *commKK;
-    class AtomKokkos *atomKK;
+    
     double *rmass;
     typename ArrayTypes<DeviceType>::tdual_double_2d k_franprev;
     typename ArrayTypes<DeviceType>::t_double_2d d_franprev;
diff --git a/src/KOKKOS/fix_nve_kokkos.h b/src/KOKKOS/fix_nve_kokkos.h
index f228ff8db4..4ec6405ec5 100644
--- a/src/KOKKOS/fix_nve_kokkos.h
+++ b/src/KOKKOS/fix_nve_kokkos.h
@@ -55,7 +55,7 @@ class FixNVEKokkos : public FixNVE {
   void final_integrate_rmass_item(int) const;
 
  private:
-  class AtomKokkos *atomKK;
+  
 
   typename ArrayTypes<DeviceType>::t_x_array x;
   typename ArrayTypes<DeviceType>::t_v_array v;
diff --git a/src/KOKKOS/improper_harmonic_kokkos.h b/src/KOKKOS/improper_harmonic_kokkos.h
index 0696aaeea0..a2b8e1fec0 100755
--- a/src/KOKKOS/improper_harmonic_kokkos.h
+++ b/src/KOKKOS/improper_harmonic_kokkos.h
@@ -59,7 +59,7 @@ class ImproperHarmonicKokkos : public ImproperHarmonic {
                           const F_FLOAT &vb3x, const F_FLOAT &vb3y, const F_FLOAT &vb3z) const;
 
  protected:
-  class AtomKokkos *atomKK;
+  
   class NeighborKokkos *neighborKK;
  
   typename AT::t_x_array_randomread x;
diff --git a/src/KOKKOS/modify_kokkos.h b/src/KOKKOS/modify_kokkos.h
index 6d483e6c65..7d1796dac5 100644
--- a/src/KOKKOS/modify_kokkos.h
+++ b/src/KOKKOS/modify_kokkos.h
@@ -61,7 +61,7 @@ class ModifyKokkos : public Modify {
   int min_reset_ref();
 
  protected:
-  class AtomKokkos *atomKK;
+  
 };
 
 }
diff --git a/src/KOKKOS/neigh_bond_kokkos.h b/src/KOKKOS/neigh_bond_kokkos.h
index 2572275849..feb0874d50 100755
--- a/src/KOKKOS/neigh_bond_kokkos.h
+++ b/src/KOKKOS/neigh_bond_kokkos.h
@@ -80,7 +80,7 @@ class NeighBondKokkos : protected Pointers  {
   int me;
 
  private:
-  class AtomKokkos *atomKK;
+  
 
   DAT::tdual_int_1d k_map_array;
   typename AT::t_int_1d_randomread map_array;
diff --git a/src/KOKKOS/neigh_list_kokkos.h b/src/KOKKOS/neigh_list_kokkos.h
index 87acab2408..184b3d1013 100644
--- a/src/KOKKOS/neigh_list_kokkos.h
+++ b/src/KOKKOS/neigh_list_kokkos.h
@@ -30,7 +30,7 @@ class AtomNeighbors
   KOKKOS_INLINE_FUNCTION
   AtomNeighbors(int* const & firstneigh, const int & _num_neighs, 
                 const int & stride):
-  num_neighs(_num_neighs), _firstneigh(firstneigh), _stride(stride) {};
+  _firstneigh(firstneigh), _stride(stride), num_neighs(_num_neighs) {};
   KOKKOS_INLINE_FUNCTION
   int& operator()(const int &i) const {
     return _firstneigh[i*_stride];
@@ -45,12 +45,12 @@ class AtomNeighborsConst
 {
  public:
   const int* const _firstneigh;
-  const int num_neighs;
+  const int numneigh;
 
   KOKKOS_INLINE_FUNCTION
-  AtomNeighborsConst(int* const & firstneigh, const int & _num_neighs, 
+  AtomNeighborsConst(int* const & firstneigh, const int & _numneigh, 
                      const int & stride):
-  _firstneigh(firstneigh), num_neighs(_num_neighs), _stride(stride) {};
+  _firstneigh(firstneigh), _stride(stride), numneigh(_numneigh) {};
   KOKKOS_INLINE_FUNCTION
   const int& operator()(const int &i) const {
     return _firstneigh[i*_stride];
diff --git a/src/KOKKOS/neighbor_kokkos.h b/src/KOKKOS/neighbor_kokkos.h
index 5b9cd965f9..320a2fabf8 100644
--- a/src/KOKKOS/neighbor_kokkos.h
+++ b/src/KOKKOS/neighbor_kokkos.h
@@ -285,7 +285,7 @@ class NeighborKokkos : public Neighbor {
  public:
   typedef int value_type;
 
-  class AtomKokkos *atomKK;
+  
 
   int nlist_host;                       // pairwise neighbor lists on Host
   NeighListKokkos<LMPHostType> **lists_host;
diff --git a/src/KOKKOS/pair_buck_coul_cut_kokkos.h b/src/KOKKOS/pair_buck_coul_cut_kokkos.h
index 709098493b..5ced912628 100644
--- a/src/KOKKOS/pair_buck_coul_cut_kokkos.h
+++ b/src/KOKKOS/pair_buck_coul_cut_kokkos.h
@@ -101,7 +101,7 @@ class PairBuckCoulCutKokkos : public PairBuckCoulCut {
   typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_coulsq;
   typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_coulsq;
 
-  class AtomKokkos *atomKK;
+  
   int neighflag;
   int nlocal,nall,eflag,vflag;
 
diff --git a/src/KOKKOS/pair_buck_coul_long_kokkos.h b/src/KOKKOS/pair_buck_coul_long_kokkos.h
index b4a0c96ff6..9c6acf6950 100644
--- a/src/KOKKOS/pair_buck_coul_long_kokkos.h
+++ b/src/KOKKOS/pair_buck_coul_long_kokkos.h
@@ -105,7 +105,7 @@ class PairBuckCoulLongKokkos : public PairBuckCoulLong {
   typename ArrayTypes<DeviceType>::t_ffloat_1d_randomread
     d_rtable, d_drtable, d_ftable, d_dftable,
     d_ctable, d_dctable, d_etable, d_detable;
-  class AtomKokkos *atomKK;
+  
   int neighflag;
   int nlocal,nall,eflag,vflag;
 
diff --git a/src/KOKKOS/pair_buck_kokkos.h b/src/KOKKOS/pair_buck_kokkos.h
index 772c8034e7..0c70dba02c 100755
--- a/src/KOKKOS/pair_buck_kokkos.h
+++ b/src/KOKKOS/pair_buck_kokkos.h
@@ -87,7 +87,7 @@ class PairBuckKokkos : public PairBuck {
   typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
   typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
 
-  class AtomKokkos *atomKK;
+  
   int neighflag;
   int nlocal,nall,eflag,vflag;
 
diff --git a/src/KOKKOS/pair_coul_cut_kokkos.h b/src/KOKKOS/pair_coul_cut_kokkos.h
index 29b16d94b8..01ac5336d6 100644
--- a/src/KOKKOS/pair_coul_cut_kokkos.h
+++ b/src/KOKKOS/pair_coul_cut_kokkos.h
@@ -44,7 +44,9 @@ class PairCoulCutKokkos : public PairCoulCut {
   double init_one(int, int);
 
   struct params_coul{
+    KOKKOS_INLINE_FUNCTION
     params_coul(){cutsq=0,scale=0;};
+    KOKKOS_INLINE_FUNCTION
     params_coul(int i){cutsq=0,scale=0;};
     F_FLOAT cutsq, scale;
   };
@@ -102,7 +104,7 @@ class PairCoulCutKokkos : public PairCoulCut {
   typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_coulsq;
   typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_coulsq;
 
-  class AtomKokkos *atomKK;
+  
   int neighflag;
   int nlocal,nall,eflag,vflag;
 
diff --git a/src/KOKKOS/pair_coul_debye_kokkos.h b/src/KOKKOS/pair_coul_debye_kokkos.h
index b5d77c0e38..b1fd30fb59 100644
--- a/src/KOKKOS/pair_coul_debye_kokkos.h
+++ b/src/KOKKOS/pair_coul_debye_kokkos.h
@@ -102,7 +102,7 @@ class PairCoulDebyeKokkos : public PairCoulDebye {
   typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_coulsq;
   typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_coulsq;
 
-  class AtomKokkos *atomKK;
+  
   int neighflag;
   int nlocal,nall,eflag,vflag;
 
diff --git a/src/KOKKOS/pair_coul_dsf_kokkos.h b/src/KOKKOS/pair_coul_dsf_kokkos.h
index 342a96d844..31cb501bb7 100755
--- a/src/KOKKOS/pair_coul_dsf_kokkos.h
+++ b/src/KOKKOS/pair_coul_dsf_kokkos.h
@@ -73,7 +73,7 @@ class PairCoulDSFKokkos : public PairCoulDSF {
   DAT::t_efloat_1d d_eatom;
   DAT::t_virial_array d_vatom;
 
-  class AtomKokkos *atomKK;
+  
   int neighflag,newton_pair;
   int nlocal,nall,eflag,vflag;
 
diff --git a/src/KOKKOS/pair_coul_long_kokkos.h b/src/KOKKOS/pair_coul_long_kokkos.h
index 8325c200f5..ed804bd4f4 100644
--- a/src/KOKKOS/pair_coul_long_kokkos.h
+++ b/src/KOKKOS/pair_coul_long_kokkos.h
@@ -109,7 +109,7 @@ class PairCoulLongKokkos : public PairCoulLong {
   typename ArrayTypes<DeviceType>::t_ffloat_1d_randomread
     d_rtable, d_drtable, d_ftable, d_dftable,
     d_ctable, d_dctable, d_etable, d_detable;
-  class AtomKokkos *atomKK;
+  
   int neighflag;
   int nlocal,nall,eflag,vflag;
 
diff --git a/src/KOKKOS/pair_coul_wolf_kokkos.h b/src/KOKKOS/pair_coul_wolf_kokkos.h
index 2ae184f351..20a34f8eea 100755
--- a/src/KOKKOS/pair_coul_wolf_kokkos.h
+++ b/src/KOKKOS/pair_coul_wolf_kokkos.h
@@ -73,7 +73,7 @@ class PairCoulWolfKokkos : public PairCoulWolf {
   DAT::t_efloat_1d d_eatom;
   DAT::t_virial_array d_vatom;
 
-  class AtomKokkos *atomKK;
+  
   int neighflag,newton_pair;
   int nlocal,nall,eflag,vflag;
 
diff --git a/src/KOKKOS/pair_eam_kokkos.h b/src/KOKKOS/pair_eam_kokkos.h
index 0df2cfb3b8..98d0fc35c7 100755
--- a/src/KOKKOS/pair_eam_kokkos.h
+++ b/src/KOKKOS/pair_eam_kokkos.h
@@ -158,7 +158,7 @@ class PairEAMKokkos : public PairEAM {
   typename AT::t_int_2d d_sendlist;
   typename AT::t_xfloat_1d_um v_buf;
 
-  class AtomKokkos *atomKK;
+  
   int neighflag,newton_pair;
   int nlocal,nall,eflag,vflag;
 
diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h
index 1db2157b6d..1b67473401 100644
--- a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h
+++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h
@@ -105,7 +105,7 @@ class PairLJCharmmCoulCharmmImplicitKokkos : public PairLJCharmmCoulCharmmImplic
   typename ArrayTypes<DeviceType>::t_ffloat_1d_randomread
     d_rtable, d_drtable, d_ftable, d_dftable,
     d_ctable, d_dctable, d_etable, d_detable;
-  class AtomKokkos *atomKK;
+  
   int neighflag;
   int nlocal,nall,eflag,vflag;
 
diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h
index 74b7629ee3..916b5f294c 100644
--- a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h
+++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h
@@ -105,7 +105,7 @@ class PairLJCharmmCoulCharmmKokkos : public PairLJCharmmCoulCharmm {
   typename ArrayTypes<DeviceType>::t_ffloat_1d_randomread
     d_rtable, d_drtable, d_ftable, d_dftable,
     d_ctable, d_dctable, d_etable, d_detable;
-  class AtomKokkos *atomKK;
+  
   int neighflag;
   int nlocal,nall,eflag,vflag;
 
diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h
index 0b9e7d48c6..8102be6327 100644
--- a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h
+++ b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h
@@ -105,7 +105,7 @@ class PairLJCharmmCoulLongKokkos : public PairLJCharmmCoulLong {
   typename ArrayTypes<DeviceType>::t_ffloat_1d_randomread
     d_rtable, d_drtable, d_ftable, d_dftable,
     d_ctable, d_dctable, d_etable, d_detable;
-  class AtomKokkos *atomKK;
+  
   int neighflag;
   int nlocal,nall,eflag,vflag;
 
diff --git a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h
index ddbde32075..f02b47a7a0 100644
--- a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h
+++ b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h
@@ -98,7 +98,6 @@ class PairLJClass2CoulCutKokkos : public PairLJClass2CoulCut {
   typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_coulsq;
   typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_coulsq;
 
-  class AtomKokkos *atomKK;
   int neighflag;
   int nlocal,nall,eflag,vflag;
 
diff --git a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h
index 7f9b3ebc50..aa9a812823 100644
--- a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h
+++ b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h
@@ -102,7 +102,7 @@ class PairLJClass2CoulLongKokkos : public PairLJClass2CoulLong {
   typename ArrayTypes<DeviceType>::t_ffloat_1d_randomread
     d_rtable, d_drtable, d_ftable, d_dftable,
     d_ctable, d_dctable, d_etable, d_detable;
-  class AtomKokkos *atomKK;
+  
   int neighflag;
   int nlocal,nall,eflag,vflag;
 
diff --git a/src/KOKKOS/pair_lj_class2_kokkos.h b/src/KOKKOS/pair_lj_class2_kokkos.h
index 79556acc20..3ec5aea3a9 100644
--- a/src/KOKKOS/pair_lj_class2_kokkos.h
+++ b/src/KOKKOS/pair_lj_class2_kokkos.h
@@ -91,7 +91,6 @@ class PairLJClass2Kokkos : public PairLJClass2 {
   typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
   typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
 
-  class AtomKokkos *atomKK;
   int neighflag;
   int nlocal,nall,eflag,vflag;
 
diff --git a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h
index edbc2e454f..ac07fe0941 100644
--- a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h
+++ b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h
@@ -44,7 +44,9 @@ class PairLJCutCoulCutKokkos : public PairLJCutCoulCut {
   double init_one(int, int);
 
   struct params_lj_coul{
+    KOKKOS_INLINE_FUNCTION
     params_lj_coul(){cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;};
+    KOKKOS_INLINE_FUNCTION
     params_lj_coul(int i){cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;};
     F_FLOAT cut_ljsq,cut_coulsq,lj1,lj2,lj3,lj4,offset;
   };
@@ -98,7 +100,7 @@ class PairLJCutCoulCutKokkos : public PairLJCutCoulCut {
   typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_coulsq;
   typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_coulsq;
 
-  class AtomKokkos *atomKK;
+  
   int neighflag;
   int nlocal,nall,eflag,vflag;
 
diff --git a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h
index 0e8d0c2547..aaa7655e43 100644
--- a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h
+++ b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h
@@ -98,7 +98,7 @@ class PairLJCutCoulDebyeKokkos : public PairLJCutCoulDebye {
   typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_coulsq;
   typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_coulsq;
 
-  class AtomKokkos *atomKK;
+  
   int neighflag;
   int nlocal,nall,eflag,vflag;
 
diff --git a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h
index bf58c91f51..187fa2a5de 100644
--- a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h
+++ b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h
@@ -97,7 +97,7 @@ class PairLJCutCoulDSFKokkos : public PairLJCutCoulDSF {
   typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cut_coulsq;
   typename ArrayTypes<DeviceType>::t_ffloat_2d d_cut_coulsq;
 
-  class AtomKokkos *atomKK;
+  
   int neighflag;
   int nlocal,nall,eflag,vflag;
 
diff --git a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h
index 2d7a706079..0a609f2e10 100644
--- a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h
+++ b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h
@@ -102,7 +102,7 @@ class PairLJCutCoulLongKokkos : public PairLJCutCoulLong {
   typename ArrayTypes<DeviceType>::t_ffloat_1d_randomread
     d_rtable, d_drtable, d_ftable, d_dftable,
     d_ctable, d_dctable, d_etable, d_detable;
-  class AtomKokkos *atomKK;
+  
   int neighflag;
   int nlocal,nall,eflag,vflag;
 
diff --git a/src/KOKKOS/pair_lj_cut_kokkos.h b/src/KOKKOS/pair_lj_cut_kokkos.h
index aa1b2b0300..1ff48ff697 100644
--- a/src/KOKKOS/pair_lj_cut_kokkos.h
+++ b/src/KOKKOS/pair_lj_cut_kokkos.h
@@ -44,7 +44,9 @@ class PairLJCutKokkos : public PairLJCut {
   double init_one(int, int);
 
   struct params_lj{
+    KOKKOS_INLINE_FUNCTION
     params_lj(){cutsq=0,lj1=0;lj2=0;lj3=0;lj4=0;offset=0;};
+    KOKKOS_INLINE_FUNCTION
     params_lj(int i){cutsq=0,lj1=0;lj2=0;lj3=0;lj4=0;offset=0;};
     F_FLOAT cutsq,lj1,lj2,lj3,lj4,offset;
   };
@@ -85,7 +87,7 @@ class PairLJCutKokkos : public PairLJCut {
   typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
   typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
 
-  class AtomKokkos *atomKK;
+  
   int neighflag;
   int nlocal,nall,eflag,vflag;
 
diff --git a/src/KOKKOS/pair_lj_expand_kokkos.h b/src/KOKKOS/pair_lj_expand_kokkos.h
index 237ad7c848..e1f80e6dc1 100644
--- a/src/KOKKOS/pair_lj_expand_kokkos.h
+++ b/src/KOKKOS/pair_lj_expand_kokkos.h
@@ -91,7 +91,7 @@ class PairLJExpandKokkos : public PairLJExpand {
   typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
   typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
 
-  class AtomKokkos *atomKK;
+  
   int neighflag;
   int nlocal,nall,eflag,vflag;
 
diff --git a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h
index 19cf349e7b..78678217a2 100644
--- a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h
+++ b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h
@@ -105,7 +105,7 @@ class PairLJGromacsCoulGromacsKokkos : public PairLJGromacsCoulGromacs {
   typename ArrayTypes<DeviceType>::t_ffloat_1d_randomread
     d_rtable, d_drtable, d_ftable, d_dftable,
     d_ctable, d_dctable, d_etable, d_detable;
-  class AtomKokkos *atomKK;
+  
   int neighflag;
   int nlocal,nall,eflag,vflag;
 
diff --git a/src/KOKKOS/pair_lj_gromacs_kokkos.h b/src/KOKKOS/pair_lj_gromacs_kokkos.h
index c7a25eefaf..3a987646ac 100644
--- a/src/KOKKOS/pair_lj_gromacs_kokkos.h
+++ b/src/KOKKOS/pair_lj_gromacs_kokkos.h
@@ -108,7 +108,7 @@ class PairLJGromacsKokkos : public PairLJGromacs {
   typename ArrayTypes<DeviceType>::t_ffloat_1d_randomread
     d_rtable, d_drtable, d_ftable, d_dftable,
     d_ctable, d_dctable, d_etable, d_detable;
-  class AtomKokkos *atomKK;
+  
   int neighflag;
   int nlocal,nall,eflag,vflag;
 
diff --git a/src/KOKKOS/pair_table_kokkos.h b/src/KOKKOS/pair_table_kokkos.h
index f497626ba7..17068b3a87 100644
--- a/src/KOKKOS/pair_table_kokkos.h
+++ b/src/KOKKOS/pair_table_kokkos.h
@@ -147,7 +147,7 @@ class PairTableKokkos : public Pair {
 
  protected:
   int nlocal,nall,eflag,vflag,neighflag,newton_pair;
-  class AtomKokkos *atomKK;
+  
   int update_table;
   void create_kokkos_tables();
   void cleanup_copy();
diff --git a/src/KOKKOS/verlet_kokkos.h b/src/KOKKOS/verlet_kokkos.h
index 743be3c0c2..2c7bad1efb 100644
--- a/src/KOKKOS/verlet_kokkos.h
+++ b/src/KOKKOS/verlet_kokkos.h
@@ -33,7 +33,7 @@ class VerletKokkos : public Verlet {
   void run(int);
 
  protected:
-  class AtomKokkos *atomKK;
+  
 
   void force_clear();
 };
diff --git a/src/USER-CG-CMM/pair_lj_sdk.h b/src/USER-CG-CMM/pair_lj_sdk.h
index 2f733e7c2b..de27485c14 100644
--- a/src/USER-CG-CMM/pair_lj_sdk.h
+++ b/src/USER-CG-CMM/pair_lj_sdk.h
@@ -35,9 +35,9 @@ class PairLJSDK : public Pair {
   PairLJSDK(LAMMPS *);
   virtual ~PairLJSDK();
   virtual void compute(int, int);
-  void settings(int, char **);
-  void coeff(int, char **);
-  double init_one(int, int);
+  virtual void settings(int, char **);
+  virtual void coeff(int, char **);
+  virtual double init_one(int, int);
   void write_restart(FILE *);
   void read_restart(FILE *);
   void write_restart_settings(FILE *);
@@ -63,7 +63,7 @@ class PairLJSDK : public Pair {
 
   double cut_global;
 
-  void allocate();
+  virtual void allocate();
 
  private:
   template <int EVFLAG, int EFLAG, int NEWTON_PAIR> void eval();
-- 
GitLab


From d0047ae75a9b8d60bd6317db152fd369f2a2c332 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 3 Apr 2015 14:09:00 +0000
Subject: [PATCH 465/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13379
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/KOKKOS/pair_lj_sdk_kokkos.cpp | 314 ++++++++++++++++++++++++++++++
 src/KOKKOS/pair_lj_sdk_kokkos.h   | 136 +++++++++++++
 2 files changed, 450 insertions(+)
 create mode 100644 src/KOKKOS/pair_lj_sdk_kokkos.cpp
 create mode 100644 src/KOKKOS/pair_lj_sdk_kokkos.h

diff --git a/src/KOKKOS/pair_lj_sdk_kokkos.cpp b/src/KOKKOS/pair_lj_sdk_kokkos.cpp
new file mode 100644
index 0000000000..bc413d39f0
--- /dev/null
+++ b/src/KOKKOS/pair_lj_sdk_kokkos.cpp
@@ -0,0 +1,314 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "pair_lj_sdk_kokkos.h"
+#include "kokkos.h"
+#include "atom_kokkos.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "integrate.h"
+#include "respa.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+#include "atom_masks.h"
+
+#include "lj_sdk_common.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+using namespace LJSDKParms;
+
+#define KOKKOS_CUDA_MAX_THREADS 256
+#define KOKKOS_CUDA_MIN_BLOCKS 8
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJSDKKokkos<DeviceType>::PairLJSDKKokkos(LAMMPS *lmp) : PairLJSDK(lmp)
+{
+  respa_enable = 0;
+
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+  cutsq = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJSDKKokkos<DeviceType>::~PairLJSDKKokkos()
+{
+  if (allocated) {
+    k_cutsq = DAT::tdual_ffloat_2d();
+    memory->sfree(cutsq);
+    cutsq = NULL;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJSDKKokkos<DeviceType>::cleanup_copy() {
+  // WHY needed: this prevents parent copy from deallocating any arrays
+  allocated = 0;
+  cutsq = NULL;
+  eatom = NULL;
+  vatom = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJSDKKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+
+  if (neighflag == FULL || neighflag == FULLCLUSTER) no_virial_fdotr_compute = 1;
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  tag = atomKK->k_tag.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  newton_pair = force->newton_pair;
+  special_lj[0] = force->special_lj[0];
+  special_lj[1] = force->special_lj[1];
+  special_lj[2] = force->special_lj[2];
+  special_lj[3] = force->special_lj[3];
+
+  // loop over neighbors of my atoms
+
+  EV_FLOAT ev = pair_compute<PairLJSDKKokkos<DeviceType>,void >(this,(NeighListKokkos<DeviceType>*)list);
+  DeviceType::fence();
+
+  if (eflag) eng_vdwl += ev.evdwl;
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+}
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJSDKKokkos<DeviceType>::
+compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
+  (void) i;
+  (void) j;
+  const F_FLOAT r2inv = 1.0/rsq;
+  const int ljt = (STACKPARAMS?m_params[itype][jtype].lj_type:params(itype,jtype).lj_type);
+
+  const F_FLOAT lj_1 =  (STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1);
+  const F_FLOAT lj_2 =  (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2);
+
+  /*if (ljt == LJ12_4) {
+
+    const F_FLOAT r4inv=r2inv*r2inv;
+    return r4inv*(lj_1*r4inv*r4inv - lj_2) * r2inv;
+
+  } else if (ljt == LJ9_6) {
+
+    const F_FLOAT r3inv = r2inv*sqrt(r2inv);
+    const F_FLOAT r6inv = r3inv*r3inv;
+    return r6inv*(lj_1*r3inv - lj_2) * r2inv;
+
+  } else if (ljt == LJ12_6) {
+
+    const double r6inv = r2inv*r2inv*r2inv;
+    return r6inv*(lj_1*r6inv - lj_2) * r2inv;
+
+  }
+  if(ljt!=LJ12_4 && ljt!=LJ9_6 && ljt!=LJ12_6) return 0.0;*/
+  const F_FLOAT r4inv=r2inv*r2inv;
+  const F_FLOAT r6inv=r2inv*r4inv;
+  const F_FLOAT a = ljt==LJ12_4?r4inv:r6inv;
+  const F_FLOAT b = ljt==LJ12_4?r4inv:(ljt==LJ9_6?1.0/sqrt(r2inv):r2inv);
+  return a* ( lj_1*r6inv*b - lj_2 * r2inv);
+}
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJSDKKokkos<DeviceType>::
+compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
+  (void) i;
+  (void) j;
+  const F_FLOAT r2inv = 1.0/rsq;
+  const int ljt = (STACKPARAMS?m_params[itype][jtype].lj_type:params(itype,jtype).lj_type);
+
+  const F_FLOAT lj_3 =  (STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3);
+  const F_FLOAT lj_4 =  (STACKPARAMS?m_params[itype][jtype].lj4:params(itype,jtype).lj4);
+  const F_FLOAT offset =  (STACKPARAMS?m_params[itype][jtype].offset:params(itype,jtype).offset);
+
+  if (ljt == LJ12_4) {
+    const F_FLOAT r4inv=r2inv*r2inv;
+
+    return r4inv*(lj_3*r4inv*r4inv - lj_4) - offset;
+
+  } else if (ljt == LJ9_6) {
+    const F_FLOAT r3inv = r2inv*sqrt(r2inv);
+    const F_FLOAT r6inv = r3inv*r3inv;
+    return r6inv*(lj_3*r3inv - lj_4) - offset;
+
+  } else if (ljt == LJ12_6) {
+    const double r6inv = r2inv*r2inv*r2inv;
+    return r6inv*(lj_3*r6inv - lj_4) - offset;
+  } else
+    return 0.0;
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJSDKKokkos<DeviceType>::allocate()
+{
+  PairLJSDK::allocate();
+
+  int n = atom->ntypes;
+  memory->destroy(cutsq);
+  memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+  k_params = Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>("PairLJSDK::params",n+1,n+1);
+  params = k_params.d_view;
+  printf("Allocating: %i\n",n);
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJSDKKokkos<DeviceType>::settings(int narg, char **arg)
+{
+  if (narg > 2) error->all(FLERR,"Illegal pair_style command");
+
+  PairLJSDK::settings(1,arg);
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJSDKKokkos<DeviceType>::init_style()
+{
+  PairLJSDK::init_style();
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa) 
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  // irequest = neigh request made by parent class
+
+  neighflag = lmp->kokkos->neighflag;
+  int irequest = neighbor->nrequest - 1;
+
+  neighbor->requests[irequest]->
+    kokkos_host = Kokkos::Impl::is_same<DeviceType,LMPHostType>::value && 
+    !Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+  neighbor->requests[irequest]->
+    kokkos_device = Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+
+  if (neighflag == FULL) {
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else if (neighflag == HALF || neighflag == HALFTHREAD) {
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 1;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else if (neighflag == N2) {
+    neighbor->requests[irequest]->full = 0;
+    neighbor->requests[irequest]->half = 0;
+    neighbor->requests[irequest]->full_cluster = 0;
+  } else if (neighflag == FULLCLUSTER) {
+    neighbor->requests[irequest]->full_cluster = 1;
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->half = 0;
+  } else {
+    error->all(FLERR,"Cannot use chosen neighbor list style with lj/sdk/kk");
+  }
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairLJSDKKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairLJSDK::init_one(i,j);
+
+  k_params.h_view(i,j).lj1 = lj1[i][j];
+  k_params.h_view(i,j).lj2 = lj2[i][j];
+  k_params.h_view(i,j).lj3 = lj3[i][j];
+  k_params.h_view(i,j).lj4 = lj4[i][j];
+  k_params.h_view(i,j).offset = offset[i][j];
+  k_params.h_view(i,j).cutsq = cutone*cutone;
+  k_params.h_view(i,j).lj_type = lj_type[i][j];
+  k_params.h_view(j,i) = k_params.h_view(i,j);
+  if(i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.h_view(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = cutone*cutone;
+  }
+  k_cutsq.h_view(i,j) = cutone*cutone;
+  k_cutsq.template modify<LMPHostType>();
+  k_params.template modify<LMPHostType>();
+
+  return cutone;
+}
+
+
+
+template class PairLJSDKKokkos<LMPDeviceType>;
+#ifdef KOKKOS_HAVE_CUDA
+template class PairLJSDKKokkos<LMPHostType>;
+#endif
diff --git a/src/KOKKOS/pair_lj_sdk_kokkos.h b/src/KOKKOS/pair_lj_sdk_kokkos.h
new file mode 100644
index 0000000000..0a60d56ee8
--- /dev/null
+++ b/src/KOKKOS/pair_lj_sdk_kokkos.h
@@ -0,0 +1,136 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(lj/sdk/kk,PairLJSDKKokkos<LMPDeviceType>)
+PairStyle(lj/sdk/kk/device,PairLJSDKKokkos<LMPDeviceType>)
+PairStyle(lj/sdk/kk/host,PairLJSDKKokkos<LMPHostType>)
+
+#else
+
+#ifndef LMP_PAIR_LJ_SDK_KOKKOS_H
+#define LMP_PAIR_LJ_SDK_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_lj_sdk.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairLJSDKKokkos : public PairLJSDK {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2|FULLCLUSTER};
+  enum {COUL_FLAG=0};
+  typedef DeviceType device_type;
+  PairLJSDKKokkos(class LAMMPS *);
+  ~PairLJSDKKokkos();
+
+  void compute(int, int);
+
+  void settings(int, char **);
+  void init_style();
+  double init_one(int, int);
+
+  struct params_lj{
+    KOKKOS_INLINE_FUNCTION
+    params_lj(){cutsq=0,lj1=0;lj2=0;lj3=0;lj4=0;offset=0;lj_type=0;};
+    KOKKOS_INLINE_FUNCTION
+    params_lj(int i){cutsq=0,lj1=0;lj2=0;lj3=0;lj4=0;offset=0;lj_type=0;};
+    F_FLOAT cutsq,lj1,lj2,lj3,lj4,offset;
+    int lj_type;
+  };
+
+ protected:
+  void cleanup_copy();
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
+    return 0;
+  }
+
+
+  Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>::t_dev_const params;
+  params_lj m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];  // hardwired to space for 15 atom types
+  F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename ArrayTypes<DeviceType>::t_x_array_randomread x;
+  typename ArrayTypes<DeviceType>::t_x_array c_x;
+  typename ArrayTypes<DeviceType>::t_f_array f;
+  typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
+  typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
+  typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
+  typename ArrayTypes<DeviceType>::t_tagint_1d tag;
+
+  int newton_pair;
+  double special_lj[4];
+
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
+
+  
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  void allocate();
+  friend class PairComputeFunctor<PairLJSDKKokkos,FULL,true>;
+  friend class PairComputeFunctor<PairLJSDKKokkos,HALF,true>;
+  friend class PairComputeFunctor<PairLJSDKKokkos,HALFTHREAD,true>;
+  friend class PairComputeFunctor<PairLJSDKKokkos,N2,true>;
+  friend class PairComputeFunctor<PairLJSDKKokkos,FULLCLUSTER,true >;
+  friend class PairComputeFunctor<PairLJSDKKokkos,FULL,false>;
+  friend class PairComputeFunctor<PairLJSDKKokkos,HALF,false>;
+  friend class PairComputeFunctor<PairLJSDKKokkos,HALFTHREAD,false>;
+  friend class PairComputeFunctor<PairLJSDKKokkos,N2,false>;
+  friend class PairComputeFunctor<PairLJSDKKokkos,FULLCLUSTER,false >;
+  friend EV_FLOAT pair_compute_neighlist<PairLJSDKKokkos,FULL,void>(PairLJSDKKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJSDKKokkos,HALF,void>(PairLJSDKKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJSDKKokkos,HALFTHREAD,void>(PairLJSDKKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJSDKKokkos,N2,void>(PairLJSDKKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_fullcluster<PairLJSDKKokkos,void>(PairLJSDKKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairLJSDKKokkos,void>(PairLJSDKKokkos*,NeighListKokkos<DeviceType>*);
+  friend void pair_virial_fdotr_compute<PairLJSDKKokkos>(PairLJSDKKokkos*);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Cannot use Kokkos pair style with rRESPA inner/middle
+
+rRESPA inner/middle options are not yet supported by Kokkos.
+
+E: Cannot use chosen neighbor list style with lj/sdk/kk
+
+That style is not supported by Kokkos.
+
+*/
-- 
GitLab


From 07f32f3cac8fb50bbf2bcf21e26f6dc87af1db06 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 3 Apr 2015 14:10:36 +0000
Subject: [PATCH 466/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13380
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/Depend.sh         | 1 +
 src/KOKKOS/Install.sh | 2 ++
 2 files changed, 3 insertions(+)

diff --git a/src/Depend.sh b/src/Depend.sh
index c2e75b02ee..2a83a1155b 100644
--- a/src/Depend.sh
+++ b/src/Depend.sh
@@ -107,6 +107,7 @@ fi
 
 if (test $1 = "USER-CG-CMM") then
   depend GPU
+  depend KOKKOS
   depend USER-CUDA
   depend USER-OMP
 fi
diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh
index 8217609514..c5c5c6d2f7 100644
--- a/src/KOKKOS/Install.sh
+++ b/src/KOKKOS/Install.sh
@@ -127,6 +127,8 @@ action pair_lj_gromacs_coul_gromacs_kokkos.cpp
 action pair_lj_gromacs_coul_gromacs_kokkos.h
 action pair_lj_gromacs_kokkos.cpp
 action pair_lj_gromacs_kokkos.h
+action pair_lj_sdk_kokkos.cpp pair_lj_sdk.cpp
+action pair_lj_sdk_kokkos.h pair_lj_sdk.h
 action pair_table_kokkos.cpp
 action pair_table_kokkos.h
 action verlet_kokkos.cpp
-- 
GitLab


From dc062643aaf4312626417d5d4d31be8b6f823384 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 3 Apr 2015 14:11:35 +0000
Subject: [PATCH 467/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13381
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_commands.html | 2 +-
 doc/Section_commands.txt  | 2 +-
 doc/pair_sdk.html         | 2 ++
 doc/pair_sdk.txt          | 1 +
 4 files changed, 5 insertions(+), 2 deletions(-)

diff --git a/doc/Section_commands.html b/doc/Section_commands.html
index 468b182cdc..08dbd1e3bc 100644
--- a/doc/Section_commands.html
+++ b/doc/Section_commands.html
@@ -524,7 +524,7 @@ package</A>.
 <TR ALIGN="center"><TD ><A HREF = "pair_awpmd.html">awpmd/cut</A></TD><TD ><A HREF = "pair_lj_soft.html">coul/cut/soft (o)</A></TD><TD ><A HREF = "pair_coul_diel.html">coul/diel (o)</A></TD><TD ><A HREF = "pair_lj_soft.html">coul/long/soft (o)</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam/cd (o)</A></TD><TD ><A HREF = "pair_edip.html">edip (o)</A></TD><TD ><A HREF = "pair_eff.html">eff/cut</A></TD><TD ><A HREF = "pair_gauss.html">gauss/cut</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "pair_list.html">list</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long/soft (o)</A></TD><TD ><A HREF = "pair_lj_soft.html">lj/cut/coul/cut/soft (o)</A></TD><TD ><A HREF = "pair_lj_soft.html">lj/cut/coul/long/soft (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_dipole.html">lj/cut/dipole/sf (go)</A></TD><TD ><A HREF = "pair_lj_soft.html">lj/cut/soft (o)</A></TD><TD ><A HREF = "pair_lj_soft.html">lj/cut/tip4p/long/soft (o)</A></TD><TD ><A HREF = "pair_sdk.html">lj/sdk (go)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_dipole.html">lj/cut/dipole/sf (go)</A></TD><TD ><A HREF = "pair_lj_soft.html">lj/cut/soft (o)</A></TD><TD ><A HREF = "pair_lj_soft.html">lj/cut/tip4p/long/soft (o)</A></TD><TD ><A HREF = "pair_sdk.html">lj/sdk (gko)</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "pair_sdk.html">lj/sdk/coul/long (go)</A></TD><TD ><A HREF = "pair_sdk.html">lj/sdk/coul/msm (o)</A></TD><TD ><A HREF = "pair_lj_sf.html">lj/sf (o)</A></TD><TD ><A HREF = "pair_meam_spline.html">meam/spline</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "pair_meam_sw_spline.html">meam/sw/spline</A></TD><TD ><A HREF = "pair_quip.html">quip</A></TD><TD ><A HREF = "pair_reax_c.html">reax/c</A></TD><TD ><A HREF = "pair_sph_heatconduction.html">sph/heatconduction</A></TD></TR>
 <TR ALIGN="center"><TD ><A HREF = "pair_sph_idealgas.html">sph/idealgas</A></TD><TD ><A HREF = "pair_sph_lj.html">sph/lj</A></TD><TD ><A HREF = "pair_sph_rhosum.html">sph/rhosum</A></TD><TD ><A HREF = "pair_sph_taitwater.html">sph/taitwater</A></TD></TR>
diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt
index 6d38447280..2f198dfc9d 100644
--- a/doc/Section_commands.txt
+++ b/doc/Section_commands.txt
@@ -860,7 +860,7 @@ package"_Section_start.html#start_3.
 "lj/cut/dipole/sf (go)"_pair_dipole.html,
 "lj/cut/soft (o)"_pair_lj_soft.html,
 "lj/cut/tip4p/long/soft (o)"_pair_lj_soft.html,
-"lj/sdk (go)"_pair_sdk.html,
+"lj/sdk (gko)"_pair_sdk.html,
 "lj/sdk/coul/long (go)"_pair_sdk.html,
 "lj/sdk/coul/msm (o)"_pair_sdk.html,
 "lj/sf (o)"_pair_lj_sf.html,
diff --git a/doc/pair_sdk.html b/doc/pair_sdk.html
index 9115446438..edfb1d2202 100644
--- a/doc/pair_sdk.html
+++ b/doc/pair_sdk.html
@@ -13,6 +13,8 @@
 </H3>
 <H3>pair_style lj/sdk/gpu command 
 </H3>
+<H3>pair_style lj/sdk/kk command 
+</H3>
 <H3>pair_style lj/sdk/omp command 
 </H3>
 <H3>pair_style lj/sdk/coul/long command 
diff --git a/doc/pair_sdk.txt b/doc/pair_sdk.txt
index 6bc180fc6e..75b6bf0efd 100644
--- a/doc/pair_sdk.txt
+++ b/doc/pair_sdk.txt
@@ -8,6 +8,7 @@
 
 pair_style lj/sdk command :h3
 pair_style lj/sdk/gpu command :h3
+pair_style lj/sdk/kk command :h3
 pair_style lj/sdk/omp command :h3
 pair_style lj/sdk/coul/long command :h3
 pair_style lj/sdk/coul/long/gpu command :h3
-- 
GitLab


From 580c2314b8b1a794dbd4ee7dd8a03fec728cb396 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 3 Apr 2015 14:14:41 +0000
Subject: [PATCH 468/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13382
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index 6538075989..3902740510 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "3 Apr 2015"
+#define LAMMPS_VERSION "4 Apr 2015"
-- 
GitLab


From 33fd65949feb75fab693654931fc08c1395c4747 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 3 Apr 2015 14:14:45 +0000
Subject: [PATCH 469/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13383
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index 95be571cc5..adedbc953b 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="3 Apr 2015 version">
+<META NAME="docnumber" CONTENT="4 Apr 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>3 Apr 2015 version 
+<CENTER><H4>4 Apr 2015 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index e8b1a297b9..cc82589ea5 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="3 Apr 2015 version">
+<META NAME="docnumber" CONTENT="4 Apr 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-3 Apr 2015 version :c,h4
+4 Apr 2015 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From 3a0aa84dc4f51a4fb821a4e9d1bcdbdbf11e2eab Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 3 Apr 2015 15:51:23 +0000
Subject: [PATCH 470/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13385
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/lammps.h      | 1 +
 src/pointers.h    | 7 ++++++-
 src/replicate.cpp | 7 ++++++-
 3 files changed, 13 insertions(+), 2 deletions(-)

diff --git a/src/lammps.h b/src/lammps.h
index ec6da2af52..8764837dac 100644
--- a/src/lammps.h
+++ b/src/lammps.h
@@ -48,6 +48,7 @@ class LAMMPS {
 
   class Cuda *cuda;              // CUDA accelerator class
   class KokkosLMP *kokkos;       // KOKKOS accelerator class
+  class AtomKokkos *atomKK;      // KOKKOS version of Atom class
 
   class CiteMe *citeme;          // citation info
 
diff --git a/src/pointers.h b/src/pointers.h
index b77d9c49b2..5e9919006a 100644
--- a/src/pointers.h
+++ b/src/pointers.h
@@ -34,6 +34,8 @@ namespace LAMMPS_NS {
 #define MIN(A,B) ((A) < (B) ? (A) : (B))
 #define MAX(A,B) ((A) > (B) ? (A) : (B))
 
+  //class AtomKokkos;
+
 class Pointers {
  public:
   Pointers(LAMMPS *ptr) :
@@ -55,7 +57,8 @@ class Pointers {
     world(ptr->world),
     infile(ptr->infile),
     screen(ptr->screen),
-    logfile(ptr->logfile) {}
+    logfile(ptr->logfile),
+    atomKK(ptr->atomKK) {}
   virtual ~Pointers() {}
 
  protected:
@@ -80,6 +83,8 @@ class Pointers {
   FILE *&infile;
   FILE *&screen;
   FILE *&logfile;
+
+  class AtomKokkos *&atomKK;
 };
 
 }
diff --git a/src/replicate.cpp b/src/replicate.cpp
index 7300da0968..d94940d5e4 100644
--- a/src/replicate.cpp
+++ b/src/replicate.cpp
@@ -21,6 +21,7 @@
 #include "domain.h"
 #include "comm.h"
 #include "special.h"
+#include "accelerator_kokkos.h"
 #include "memory.h"
 #include "error.h"
 
@@ -112,9 +113,13 @@ void Replicate::command(int narg, char **arg)
 
   // old = original atom class
   // atom = new replicated atom class
+  // also set atomKK for Kokkos version of Atom class
 
   Atom *old = atom;
-  atom = new Atom(lmp);
+  if (lmp->kokkos) atom = new AtomKokkos(lmp);
+  else atom = new Atom(lmp);
+  atomKK = (AtomKokkos*) atom;
+
   atom->settings(old);
   atom->create_avec(old->atom_style,old->avec->nargcopy,old->avec->argcopy,0);
 
-- 
GitLab


From 14614ea58bf0424f6bd5e2e081abdaa0f6bd1d6e Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 3 Apr 2015 16:08:51 +0000
Subject: [PATCH 471/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13386
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index 3902740510..f871ad78d5 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "4 Apr 2015"
+#define LAMMPS_VERSION "5 Apr 2015"
-- 
GitLab


From e162112551a17d725bbf25efcb815a8c04f9d48a Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 3 Apr 2015 16:08:53 +0000
Subject: [PATCH 472/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13387
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index adedbc953b..0e2df39f3b 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="4 Apr 2015 version">
+<META NAME="docnumber" CONTENT="5 Apr 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>4 Apr 2015 version 
+<CENTER><H4>5 Apr 2015 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index cc82589ea5..e22ea558a0 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="4 Apr 2015 version">
+<META NAME="docnumber" CONTENT="5 Apr 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-4 Apr 2015 version :c,h4
+5 Apr 2015 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From c23200cfc00ccbab9c57a9635a4ddaf8ae28b93e Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 3 Apr 2015 16:10:06 +0000
Subject: [PATCH 473/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13388
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/KOKKOS/atom_kokkos.cpp | 7 +------
 src/pointers.h             | 2 --
 2 files changed, 1 insertion(+), 8 deletions(-)

diff --git a/src/KOKKOS/atom_kokkos.cpp b/src/KOKKOS/atom_kokkos.cpp
index ae65ff0d3d..6ae27aac0e 100644
--- a/src/KOKKOS/atom_kokkos.cpp
+++ b/src/KOKKOS/atom_kokkos.cpp
@@ -26,12 +26,7 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-AtomKokkos::AtomKokkos(LAMMPS *lmp) : Atom(lmp)
-{
-  // set CommKokkos pointer to Atom class, since CommKokkos allocated first
-
-  ((CommKokkos *) comm)->atomKK = this;
-}
+AtomKokkos::AtomKokkos(LAMMPS *lmp) : Atom(lmp) {}
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/pointers.h b/src/pointers.h
index 5e9919006a..faca833130 100644
--- a/src/pointers.h
+++ b/src/pointers.h
@@ -34,8 +34,6 @@ namespace LAMMPS_NS {
 #define MIN(A,B) ((A) < (B) ? (A) : (B))
 #define MAX(A,B) ((A) > (B) ? (A) : (B))
 
-  //class AtomKokkos;
-
 class Pointers {
  public:
   Pointers(LAMMPS *ptr) :
-- 
GitLab


From 0051472c6a2e03a1202b5b19d1b0028595ee2e67 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 3 Apr 2015 16:14:35 +0000
Subject: [PATCH 474/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13390
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index f871ad78d5..f49f2de21f 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "5 Apr 2015"
+#define LAMMPS_VERSION "6 Apr 2015"
-- 
GitLab


From 6a7dc0477fa22b336d0f9d6fa180eaafc62e2e65 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 3 Apr 2015 16:14:37 +0000
Subject: [PATCH 475/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13391
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index 0e2df39f3b..42dbfd34ce 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="5 Apr 2015 version">
+<META NAME="docnumber" CONTENT="6 Apr 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>5 Apr 2015 version 
+<CENTER><H4>6 Apr 2015 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index e22ea558a0..4b0c5d5540 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="5 Apr 2015 version">
+<META NAME="docnumber" CONTENT="6 Apr 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-5 Apr 2015 version :c,h4
+6 Apr 2015 version :c,h4
 
 Version info: :h4
 
-- 
GitLab


From 9720b7534de04b01c9a6104ce0b44b4f56d0bc71 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 6 Apr 2015 14:28:12 +0000
Subject: [PATCH 476/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13393
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/dump.html      | 2 +-
 doc/dump.txt       | 2 +-
 doc/read_dump.html | 4 ++--
 doc/read_dump.txt  | 4 ++--
 4 files changed, 6 insertions(+), 6 deletions(-)

diff --git a/doc/dump.html b/doc/dump.html
index ef81aa12e3..05256568a7 100644
--- a/doc/dump.html
+++ b/doc/dump.html
@@ -57,7 +57,7 @@
       f_ID = local vector calculated by a fix with ID
       f_ID[N] = Nth column of local array calculated by a fix with ID 
 </PRE>
-<PRE>  <I>custom</I> of <I>custom/mpiio</I> args = list of atom attributes
+<PRE>  <I>custom</I> or <I>custom/mpiio</I> args = list of atom attributes
     possible attributes = id, mol, proc, procp1, type, element, mass,
 			  x, y, z, xs, ys, zs, xu, yu, zu, 
 			  xsu, ysu, zsu, ix, iy, iz,
diff --git a/doc/dump.txt b/doc/dump.txt
index 6bc5993496..152b20f2ec 100644
--- a/doc/dump.txt
+++ b/doc/dump.txt
@@ -44,7 +44,7 @@ args = list of arguments for a particular style :l
       f_ID = local vector calculated by a fix with ID
       f_ID\[N\] = Nth column of local array calculated by a fix with ID :pre
 
-  {custom} of {custom/mpiio} args = list of atom attributes
+  {custom} or {custom/mpiio} args = list of atom attributes
     possible attributes = id, mol, proc, procp1, type, element, mass,
 			  x, y, z, xs, ys, zs, xu, yu, zu, 
 			  xsu, ysu, zsu, ix, iy, iz,
diff --git a/doc/read_dump.html b/doc/read_dump.html
index f761c117ca..3f1a8b124c 100644
--- a/doc/read_dump.html
+++ b/doc/read_dump.html
@@ -101,8 +101,8 @@ files via the "%" option in the dump file name.  See the
 <P>The format of the dump file is selected through the <I>format</I> keyword.
 If specified, it must be the last keyword used, since all remaining
 arguments are passed on to the dump reader.  The <I>native</I> format is
-for native LAMMPS dump files, written with a "dump atom".html or <A HREF = "dump.html">dump
-custom</A> command.  The <I>xyz</I> format is for generic XYZ
+for native LAMMPS dump files, written with a <A HREF = "dump.html">dump atom</A> or
+<A HREF = "dump.html">dump custom</A> command.  The <I>xyz</I> format is for generic XYZ
 formatted dump files.  These formats take no additional values.
 </P>
 <P>The <I>molfile</I> format supports reading data through using the <A HREF = "vmd">VMD</A>
diff --git a/doc/read_dump.txt b/doc/read_dump.txt
index 6833e5aa64..93b2d94d8c 100644
--- a/doc/read_dump.txt
+++ b/doc/read_dump.txt
@@ -91,8 +91,8 @@ files via the "%" option in the dump file name.  See the
 The format of the dump file is selected through the {format} keyword.
 If specified, it must be the last keyword used, since all remaining
 arguments are passed on to the dump reader.  The {native} format is
-for native LAMMPS dump files, written with a "dump atom".html or "dump
-custom"_dump.html command.  The {xyz} format is for generic XYZ
+for native LAMMPS dump files, written with a "dump atom"_dump.html or
+"dump custom"_dump.html command.  The {xyz} format is for generic XYZ
 formatted dump files.  These formats take no additional values.
 
 The {molfile} format supports reading data through using the "VMD"_vmd
-- 
GitLab


From 2729e19d4a068dfa2c0a789964d759380a32354e Mon Sep 17 00:00:00 2001
From: athomps <athomps@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 6 Apr 2015 14:37:39 +0000
Subject: [PATCH 477/479] Added one-liner for QUIP

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13394 f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
 lib/README | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/lib/README b/lib/README
index 6a720cb3da..0e4e6fa11a 100644
--- a/lib/README
+++ b/lib/README
@@ -45,5 +45,7 @@ quip          interface to QUIP/libAtoms framework, USER-QUIP package
                 from Albert Bartok-Partay and Gabor Csanyi (U Cambridge)
 reax          ReaxFF potential, REAX package
 	        from Adri van Duin (Penn State) and Aidan Thompson (Sandia)
+quip          interface to QUIP/libAtoms framework, USER-QUIP package
+                from Albert Bartok-Partay and Gabor Csanyi (U. Cambridge)
 voronoi       hooks to the Voro++ library, used by compute voronoi/atom command
 	        from Daniel Schwen (LANL)
-- 
GitLab


From 974e1eb022534ee62afe8eabbfa623a9e12fca52 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 6 Apr 2015 15:14:53 +0000
Subject: [PATCH 478/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13396
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 lib/colvars/colvarmodule.cpp |  21 ++++--
 lib/colvars/colvarmodule.h   |   2 +-
 lib/colvars/colvarscript.cpp | 127 +++++++++++++++++++----------------
 lib/colvars/colvarscript.h   |   4 ++
 4 files changed, 89 insertions(+), 65 deletions(-)

diff --git a/lib/colvars/colvarmodule.cpp b/lib/colvars/colvarmodule.cpp
index 372cc3b402..e91ed1e6cc 100644
--- a/lib/colvars/colvarmodule.cpp
+++ b/lib/colvars/colvarmodule.cpp
@@ -598,7 +598,7 @@ int colvarmodule::calc() {
       write_traj(cv_traj_os);
     }
 
-    if (restart_out_freq) {
+    if (restart_out_freq && cv_traj_os.is_open()) {
       // flush the trajectory file if we are at the restart frequency
       if ( (cvm::step_relative() > 0) &&
            ((cvm::step_absolute() % restart_out_freq) == 0) ) {
@@ -683,8 +683,10 @@ int colvarmodule::reset()
   index_groups.clear();
   index_group_names.clear();
 
-  // Do not close file here, as we might not be done with it yet.
-  cv_traj_os.flush();
+  if (cv_traj_os.is_open()) {
+    // Do not close file here, as we might not be done with it yet.
+    cv_traj_os.flush();
+  }
 
   return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
 }
@@ -826,8 +828,11 @@ int colvarmodule::write_output_files()
   }
   cvm::decrease_depth();
 
-  // do not close to avoid problems with multiple NAMD runs
-  cv_traj_os.flush();
+  if (cv_traj_os.is_open()) {
+    // do not close to avoid problems with multiple NAMD runs
+    cv_traj_os.flush();
+  }
+
   return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
 }
 
@@ -985,8 +990,9 @@ std::ostream & colvarmodule::write_traj_label(std::ostream &os)
     (*bi)->write_traj_label(os);
   }
   os << "\n";
-  if (cvm::debug())
+  if (cvm::debug()) {
     os.flush();
+  }
   cvm::decrease_depth();
   return os;
 }
@@ -1010,8 +1016,9 @@ std::ostream & colvarmodule::write_traj(std::ostream &os)
     (*bi)->write_traj(os);
   }
   os << "\n";
-  if (cvm::debug())
+  if (cvm::debug()) {
     os.flush();
+  }
   cvm::decrease_depth();
   return os;
 }
diff --git a/lib/colvars/colvarmodule.h b/lib/colvars/colvarmodule.h
index d2fcb998de..07134c2db5 100644
--- a/lib/colvars/colvarmodule.h
+++ b/lib/colvars/colvarmodule.h
@@ -4,7 +4,7 @@
 #define COLVARMODULE_H
 
 #ifndef COLVARS_VERSION
-#define COLVARS_VERSION "2015-02-27"
+#define COLVARS_VERSION "2015-03-15"
 #endif
 
 #ifndef COLVARS_DEBUG
diff --git a/lib/colvars/colvarscript.cpp b/lib/colvars/colvarscript.cpp
index 037f284b90..b985ea5d2d 100644
--- a/lib/colvars/colvarscript.cpp
+++ b/lib/colvars/colvarscript.cpp
@@ -25,45 +25,7 @@ int colvarscript::run(int argc, char const *argv[]) {
   }
 
   if (argc < 2) {
-    result = "usage: "+std::string(argv[0])+" <subcommand> [args...]\n\
-\n\
-Managing the colvars module:\n\
-  configfile <file name>      -- read configuration from a file\n\
-  config <string>             -- read configuration from the given string\n\
-  reset                       -- delete all internal configuration\n\
-  delete                      -- delete this colvars module instance\n\
-  version                     -- return version of colvars code\n\
-  \n\
-Input and output:\n\
-  list                        -- return a list of all variables\n\
-  list biases                 -- return a list of all biases\n\
-  load <file name>            -- load a state file (requires configuration)\n\
-  update                      -- recalculate colvars and biases based\n\
-  printframe                  -- return a summary of the current frame\n\
-  printframelabels            -- return labels to annotate printframe's output\n";
-
-  if (proxy->frame() != COLVARS_NOT_IMPLEMENTED) {
-      result += "\
-  frame                       -- return current frame number\n\
-  frame <new_frame>           -- set frame number\n";
-  }
-
-  result += "\n\
-Accessing collective variables:\n\
-  colvar <name> value         -- return the current value of colvar <name>\n\
-  colvar <name> update        -- recalculate colvar <name>\n\
-  colvar <name> type          -- return the type of colvar <name>\n\
-  colvar <name> delete        -- delete colvar <name>\n\
-  colvar <name> addforce <F>  -- apply given force on colvar <name>\n\
-  colvar <name> getconfig     -- return config string of colvar <name>\n\
-\n\
-Accessing biases:\n\
-  bias <name> energy          -- return the current energy of bias <name>\n\
-  bias <name> update          -- recalculate bias <name>\n\
-  bias <name> delete          -- delete bias <name>\n\
-  bias <name> getconfig       -- return config string of bias <name>\n\
-\n\
-";
+    result = help_string();
     return COLVARSCRIPT_OK;
   }
 
@@ -117,7 +79,7 @@ Accessing biases:\n\
       }
       return COLVARSCRIPT_OK;
     } else {
-      result = "Wrong arguments to command \"list\"";
+      result = "Wrong arguments to command \"list\"\n" + help_string();
       return COLVARSCRIPT_ERROR;
     }
   }
@@ -125,12 +87,13 @@ Accessing biases:\n\
   /// Parse config from file
   if (cmd == "configfile") {
     if (argc < 3) {
-      result = "Missing arguments";
+      result = "Missing arguments\n" + help_string();
       return COLVARSCRIPT_ERROR;
     }
     if (colvars->read_config_file(argv[2]) == COLVARS_OK) {
       return COLVARSCRIPT_OK;
     } else {
+      result = "Error parsing configuration file";
       return COLVARSCRIPT_ERROR;
     }
   }
@@ -138,13 +101,14 @@ Accessing biases:\n\
   /// Parse config from string
   if (cmd == "config") {
     if (argc < 3) {
-      result = "Missing arguments";
+      result = "Missing arguments\n" + help_string();
       return COLVARSCRIPT_ERROR;
     }
     std::string conf = argv[2];
     if (colvars->read_config_string(conf) == COLVARS_OK) {
       return COLVARSCRIPT_OK;
     } else {
+      result = "Error parsing configuration string";
       return COLVARSCRIPT_ERROR;
     }
   }
@@ -152,13 +116,14 @@ Accessing biases:\n\
   /// Load an input state file
   if (cmd == "load") {
     if (argc < 3) {
-      result = "Missing arguments";
+      result = "Missing arguments\n" + help_string();
       return COLVARSCRIPT_ERROR;
     }
     proxy->input_prefix_str = argv[2];
     if (colvars->setup_input() == COLVARS_OK) {
       return COLVARSCRIPT_OK;
     } else {
+      result = "Error loading state file";
       return COLVARSCRIPT_ERROR;
     }
   }
@@ -197,27 +162,28 @@ Accessing biases:\n\
       result = cvm::to_str(f);
       return COLVARSCRIPT_OK;
     } else {
-      result = "Wrong arguments to command \"frame\"";
+      result = "Wrong arguments to command \"frame\"\n" + help_string();
       return COLVARSCRIPT_ERROR;
     }
   }
 
-  result = "Syntax error";
+  result = "Syntax error\n" + help_string();
   return COLVARSCRIPT_ERROR;
 }
 
 
 int colvarscript::proc_colvar(int argc, char const *argv[]) {
+  if (argc < 3) {
+    result = "Missing parameters\n" + help_string();
+    return COLVARSCRIPT_ERROR;
+  }
+
   std::string name = argv[1];
   colvar *cv = cvm::colvar_by_name(name);
   if (cv == NULL) {
     result = "Colvar not found: " + name;
     return COLVARSCRIPT_ERROR;
   }
-  if (argc < 3) {
-    result = "Missing parameters";
-    return COLVARSCRIPT_ERROR;
-  }
   std::string subcmd = argv[2];
 
   if (subcmd == "value") {
@@ -261,7 +227,7 @@ int colvarscript::proc_colvar(int argc, char const *argv[]) {
 
   if (subcmd == "addforce") {
     if (argc < 4) {
-      result = "addforce: missing parameter: force value";
+      result = "addforce: missing parameter: force value\n" + help_string();
       return COLVARSCRIPT_ERROR;
     }
     std::string f_str = argv[3];
@@ -279,12 +245,17 @@ int colvarscript::proc_colvar(int argc, char const *argv[]) {
     return COLVARSCRIPT_OK;
   }
 
-  result = "Syntax error";
+  result = "Syntax error\n" + help_string();
   return COLVARSCRIPT_ERROR;
 }
 
 
 int colvarscript::proc_bias(int argc, char const *argv[]) {
+  if (argc < 3) {
+    result = "Missing parameters\n" + help_string();
+    return COLVARSCRIPT_ERROR;
+  }
+
   std::string name = argv[1];
   colvarbias *b = cvm::bias_by_name(name);
   if (b == NULL) {
@@ -292,10 +263,6 @@ int colvarscript::proc_bias(int argc, char const *argv[]) {
     return COLVARSCRIPT_ERROR;
   }
 
-  if (argc < 3) {
-    result = "Missing parameters";
-    return COLVARSCRIPT_ERROR;
-  }
   std::string subcmd = argv[2];
 
   if (subcmd == "energy") {
@@ -362,9 +329,55 @@ int colvarscript::proc_bias(int argc, char const *argv[]) {
       return COLVARSCRIPT_OK;
     }
 
-    result = "Syntax error";
+    result = "Syntax error\n" + help_string();
     return COLVARSCRIPT_ERROR;
   }
-  result = "Syntax error";
+
+  result = "Syntax error\n" + help_string();
   return COLVARSCRIPT_ERROR;
 }
+
+
+std::string colvarscript::help_string()
+{
+  std::string buf;
+  buf = "Usage: cv <subcommand> [args...]\n\
+\n\
+Managing the colvars module:\n\
+  configfile <file name>      -- read configuration from a file\n\
+  config <string>             -- read configuration from the given string\n\
+  reset                       -- delete all internal configuration\n\
+  delete                      -- delete this colvars module instance\n\
+  version                     -- return version of colvars code\n\
+  \n\
+Input and output:\n\
+  list                        -- return a list of all variables\n\
+  list biases                 -- return a list of all biases\n\
+  load <file name>            -- load a state file (requires configuration)\n\
+  update                      -- recalculate colvars and biases based\n\
+  printframe                  -- return a summary of the current frame\n\
+  printframelabels            -- return labels to annotate printframe's output\n";
+
+  if (proxy->frame() != COLVARS_NOT_IMPLEMENTED) {
+      buf += "\
+  frame                       -- return current frame number\n\
+  frame <new_frame>           -- set frame number\n";
+  }
+
+  buf += "\n\
+Accessing collective variables:\n\
+  colvar <name> value         -- return the current value of colvar <name>\n\
+  colvar <name> update        -- recalculate colvar <name>\n\
+  colvar <name> type          -- return the type of colvar <name>\n\
+  colvar <name> delete        -- delete colvar <name>\n\
+  colvar <name> addforce <F>  -- apply given force on colvar <name>\n\
+  colvar <name> getconfig     -- return config string of colvar <name>\n\
+\n\
+Accessing biases:\n\
+  bias <name> energy          -- return the current energy of bias <name>\n\
+  bias <name> update          -- recalculate bias <name>\n\
+  bias <name> delete          -- delete bias <name>\n\
+  bias <name> getconfig       -- return config string of bias <name>\n";
+
+  return buf;
+}
diff --git a/lib/colvars/colvarscript.h b/lib/colvars/colvarscript.h
index 8057802edd..745914c76b 100644
--- a/lib/colvars/colvarscript.h
+++ b/lib/colvars/colvarscript.h
@@ -36,11 +36,15 @@ public:
   /// Run script command with given positional arguments
   int run(int argc, char const *argv[]);
 
+private:
   /// Run subcommands on colvar
   int proc_colvar(int argc, char const *argv[]);
 
   /// Run subcommands on bias
   int proc_bias(int argc, char const *argv[]);
+
+  /// Builds and return a short help
+  std::string help_string(void);
 };
 
 
-- 
GitLab


From de291fcc389d5b5c2b8d02a78afc18b4c889a081 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 6 Apr 2015 15:15:02 +0000
Subject: [PATCH 479/479] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13397
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-COLVARS/colvarproxy_lammps.cpp |  5 +++++
 src/USER-COLVARS/colvarproxy_lammps.h   | 12 ++++++------
 2 files changed, 11 insertions(+), 6 deletions(-)

diff --git a/src/USER-COLVARS/colvarproxy_lammps.cpp b/src/USER-COLVARS/colvarproxy_lammps.cpp
index 8ff7dc5be1..579b24f790 100644
--- a/src/USER-COLVARS/colvarproxy_lammps.cpp
+++ b/src/USER-COLVARS/colvarproxy_lammps.cpp
@@ -125,6 +125,10 @@ void colvarproxy_lammps::init(const char *conf_file)
   cvm::log("Using LAMMPS interface, version "+
             cvm::to_str(COLVARPROXY_VERSION)+".\n");
 
+  my_angstrom  = _lmp->force->angstrom;
+  my_boltzmann = _lmp->force->boltz;
+  my_timestep  = _lmp->update->dt * _lmp->force->femtosecond;
+
   // TODO move one or more of these to setup() if needed
   colvars->read_config_file(conf_file);
   colvars->setup_input();
@@ -158,6 +162,7 @@ colvarproxy_lammps::~colvarproxy_lammps()
 // re-initialize data where needed
 void colvarproxy_lammps::setup()
 {
+  my_timestep  = _lmp->update->dt * _lmp->force->femtosecond;
   colvars->setup();
 }
 
diff --git a/src/USER-COLVARS/colvarproxy_lammps.h b/src/USER-COLVARS/colvarproxy_lammps.h
index d9424edf79..94c3bacdd4 100644
--- a/src/USER-COLVARS/colvarproxy_lammps.h
+++ b/src/USER-COLVARS/colvarproxy_lammps.h
@@ -15,7 +15,7 @@
 #include <iostream>
 
 #ifndef COLVARPROXY_VERSION
-#define COLVARPROXY_VERSION "2015-02-25"
+#define COLVARPROXY_VERSION "2015-04-01"
 #endif
 
 /* struct for packed data communication of coordinates and forces. */
@@ -43,7 +43,7 @@ class colvarproxy_lammps : public colvarproxy {
   class LAMMPS_NS::RanPark *_random;
 
   // state of LAMMPS properties
-  double t_target;
+  double t_target, my_timestep, my_boltzmann, my_angstrom;
   double bias_energy;
   int  restart_every;
   int  previous_step;
@@ -100,10 +100,10 @@ class colvarproxy_lammps : public colvarproxy {
   // implementation of pure methods from base class
  public:
 
-  inline cvm::real unit_angstrom() { return _lmp->force->angstrom; };
-  cvm::real boltzmann() { return _lmp->force->boltz; };
-  cvm::real temperature() { return t_target; };
-  cvm::real dt() { return _lmp->update->dt * _lmp->force->femtosecond; };
+  inline cvm::real unit_angstrom() { return my_angstrom; };
+  inline cvm::real boltzmann() { return my_boltzmann; };
+  inline cvm::real temperature() { return t_target; };
+  inline cvm::real dt() { return my_timestep; }; // return _lmp->update->dt * _lmp->force->femtosecond; };
 
   inline size_t restart_frequency() { return restart_every; };
 
-- 
GitLab